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 1q90_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVEPLLCGIV LGLVPVTIAG LFVTAYLQYL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 2.449 122.364 119.914 0.001 0.000 2.694 2 V HA 0.136 4.256 4.120 -0.000 0.000 0.306 2 V C 0.018 176.112 176.094 0.001 0.000 1.054 2 V CA 0.936 63.236 62.300 0.001 0.000 1.161 2 V CB 0.647 32.470 31.823 0.001 0.000 0.916 2 V HN 0.860 nan 8.190 nan 0.000 0.490 3 E N 9.023 129.223 120.200 0.001 0.000 2.261 3 E HA 0.248 4.598 4.350 -0.000 0.000 0.239 3 E C -1.660 174.941 176.600 0.001 0.000 0.991 3 E CA -1.795 54.605 56.400 0.001 0.000 0.847 3 E CB 0.896 30.597 29.700 0.001 0.000 1.223 3 E HN 0.663 nan 8.360 nan 0.000 0.446 4 P HA -0.258 nan 4.420 nan 0.000 0.214 4 P C 1.616 178.917 177.300 0.001 0.000 1.172 4 P CA 0.886 63.987 63.100 0.001 0.000 0.925 4 P CB 0.378 32.078 31.700 0.001 0.000 0.793 5 L N -0.580 120.643 121.223 0.001 0.000 2.013 5 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 5 L C 2.654 179.525 176.870 0.002 0.000 1.073 5 L CA 1.737 56.578 54.840 0.002 0.000 0.753 5 L CB -1.895 40.164 42.059 0.002 0.000 0.890 5 L HN -0.101 nan 8.230 nan 0.000 0.432 6 L N -0.618 120.607 121.223 0.002 0.000 1.989 6 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 6 L C 2.590 179.461 176.870 0.002 0.000 1.071 6 L CA 2.218 57.059 54.840 0.002 0.000 0.749 6 L CB -1.214 40.846 42.059 0.002 0.000 0.890 6 L HN 0.438 nan 8.230 nan 0.000 0.431 7 C N 0.248 119.549 119.300 0.002 0.000 2.401 7 C HA -0.143 4.317 4.460 -0.000 0.000 0.276 7 C C 2.793 177.785 174.990 0.003 0.000 1.233 7 C CA 0.714 59.733 59.018 0.002 0.000 1.753 7 C CB -2.096 25.645 27.740 0.002 0.000 2.029 7 C HN 0.798 nan 8.230 nan 0.000 0.478 8 G N 0.623 109.425 108.800 0.002 0.000 2.459 8 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 8 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 8 G C 1.435 176.337 174.900 0.003 0.000 1.183 8 G CA 1.068 46.169 45.100 0.003 0.000 0.776 8 G HN 0.551 nan 8.290 nan 0.000 0.552 9 I N 0.319 120.891 120.570 0.003 0.000 2.208 9 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 9 I C 2.784 178.904 176.117 0.005 0.000 1.097 9 I CA 0.598 61.900 61.300 0.004 0.000 1.363 9 I CB -0.387 37.615 38.000 0.004 0.000 1.051 9 I HN 0.054 nan 8.210 nan 0.000 0.413 10 V N 1.083 121.000 119.914 0.005 0.000 2.216 10 V HA -0.283 3.837 4.120 -0.000 0.000 0.243 10 V C 2.351 178.449 176.094 0.007 0.000 1.044 10 V CA 1.842 64.145 62.300 0.005 0.000 0.995 10 V CB -0.592 31.234 31.823 0.005 0.000 0.633 10 V HN 0.357 nan 8.190 nan 0.000 0.446 11 L N 0.368 121.595 121.223 0.006 0.000 2.351 11 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 11 L C 2.329 179.204 176.870 0.007 0.000 1.127 11 L CA 1.376 56.220 54.840 0.006 0.000 0.786 11 L CB -0.938 41.123 42.059 0.004 0.000 0.914 11 L HN 0.525 nan 8.230 nan 0.000 0.443 12 G N -0.275 108.529 108.800 0.007 0.000 2.439 12 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 12 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 12 G C 1.523 176.429 174.900 0.010 0.000 1.199 12 G CA 0.031 45.136 45.100 0.007 0.000 0.807 12 G HN 0.171 nan 8.290 nan 0.000 0.537 13 L N 0.565 121.793 121.223 0.010 0.000 2.083 13 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 13 L C 3.007 179.886 176.870 0.015 0.000 1.083 13 L CA 0.367 55.214 54.840 0.012 0.000 0.752 13 L CB -0.552 41.513 42.059 0.009 0.000 0.899 13 L HN 0.065 nan 8.230 nan 0.000 0.433 14 V N 0.620 120.543 119.914 0.015 0.000 2.231 14 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 14 V C 0.036 176.146 176.094 0.028 0.000 1.058 14 V CA 2.599 64.911 62.300 0.019 0.000 1.022 14 V CB -1.887 29.947 31.823 0.017 0.000 0.640 14 V HN 0.400 nan 8.190 nan 0.000 0.445 15 P HA -0.109 nan 4.420 nan 0.000 0.215 15 P C 2.040 179.364 177.300 0.039 0.000 1.157 15 P CA 1.589 64.709 63.100 0.033 0.000 0.859 15 P CB -0.217 31.495 31.700 0.020 0.000 0.786 16 V N 0.280 120.211 119.914 0.029 0.000 2.469 16 V HA -0.209 3.911 4.120 -0.000 0.000 0.251 16 V C 2.177 178.293 176.094 0.037 0.000 1.064 16 V CA 2.864 65.182 62.300 0.030 0.000 1.066 16 V CB -1.520 30.316 31.823 0.021 0.000 0.667 16 V HN 0.145 nan 8.190 nan 0.000 0.461 17 T N 0.479 115.054 114.554 0.034 0.000 2.770 17 T HA -0.007 4.343 4.350 -0.000 0.000 0.258 17 T C 1.783 176.510 174.700 0.046 0.000 1.039 17 T CA 1.797 63.915 62.100 0.031 0.000 1.143 17 T CB -0.251 68.629 68.868 0.019 0.000 0.866 17 T HN 0.449 nan 8.240 nan 0.000 0.428 18 I N 1.641 122.250 120.570 0.065 0.000 2.151 18 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 18 I C 2.944 179.187 176.117 0.210 0.000 1.080 18 I CA 1.307 62.678 61.300 0.119 0.000 1.339 18 I CB -0.621 37.470 38.000 0.152 0.000 1.039 18 I HN 0.215 nan 8.210 nan 0.000 0.409 19 A N 1.183 124.100 122.820 0.161 0.000 1.841 19 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 19 A C 2.493 180.170 177.584 0.154 0.000 1.199 19 A CA 2.165 54.299 52.037 0.162 0.000 0.621 19 A CB -1.638 17.409 19.000 0.078 0.000 0.835 19 A HN 0.453 nan 8.150 nan 0.000 0.445 20 G N -0.225 108.630 108.800 0.092 0.000 2.556 20 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 20 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 20 G C 1.565 176.505 174.900 0.066 0.000 1.156 20 G CA 1.243 46.385 45.100 0.070 0.000 0.766 20 G HN 0.439 nan 8.290 nan 0.000 0.583 21 L N -1.074 120.169 121.223 0.034 0.000 2.042 21 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 21 L C 2.753 179.579 176.870 -0.073 0.000 1.076 21 L CA 1.073 55.883 54.840 -0.051 0.000 0.749 21 L CB -0.397 41.580 42.059 -0.136 0.000 0.893 21 L HN 0.206 nan 8.230 nan 0.000 0.432 22 F N -1.138 118.823 119.950 0.017 0.000 2.259 22 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 22 F C 2.303 178.139 175.800 0.060 0.000 1.088 22 F CA 0.777 58.788 58.000 0.020 0.000 1.358 22 F CB -0.169 38.825 39.000 -0.010 0.000 1.040 22 F HN -0.212 nan 8.300 nan 0.000 0.505 23 V N -0.075 119.976 119.914 0.228 0.000 2.270 23 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 23 V C 2.561 178.765 176.094 0.184 0.000 1.043 23 V CA 2.412 64.829 62.300 0.195 0.000 1.014 23 V CB -1.096 30.805 31.823 0.130 0.000 0.645 23 V HN 0.515 nan 8.190 nan 0.000 0.447 24 T N -0.948 113.673 114.554 0.112 0.000 2.788 24 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 24 T C 1.918 176.667 174.700 0.080 0.000 1.044 24 T CA 1.472 63.618 62.100 0.077 0.000 1.139 24 T CB -0.535 68.355 68.868 0.037 0.000 0.867 24 T HN 0.450 nan 8.240 nan 0.000 0.454 25 A N 0.429 123.295 122.820 0.077 0.000 1.933 25 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 25 A C 2.184 179.861 177.584 0.155 0.000 1.175 25 A CA 1.556 53.634 52.037 0.068 0.000 0.628 25 A CB -1.186 17.809 19.000 -0.008 0.000 0.814 25 A HN 0.599 nan 8.150 nan 0.000 0.444 26 Y N 0.461 120.816 120.300 0.092 0.000 2.163 26 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 26 Y C 1.987 177.981 175.900 0.157 0.000 1.136 26 Y CA 1.571 59.750 58.100 0.131 0.000 1.147 26 Y CB -0.502 38.025 38.460 0.112 0.000 0.987 26 Y HN 0.214 nan 8.280 nan 0.000 0.509 27 L N 0.035 121.287 121.223 0.048 0.000 2.021 27 L HA -0.357 3.983 4.340 -0.000 0.000 0.215 27 L C 2.524 179.348 176.870 -0.077 0.000 1.074 27 L CA 2.078 56.888 54.840 -0.050 0.000 0.760 27 L CB -0.712 41.368 42.059 0.035 0.000 0.889 27 L HN 0.329 nan 8.230 nan 0.000 0.433 28 Q N -1.472 118.324 119.800 -0.007 0.000 2.167 28 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 28 Q C 2.094 178.100 176.000 0.009 0.000 0.970 28 Q CA 1.433 57.236 55.803 0.001 0.000 0.855 28 Q CB -0.280 28.476 28.738 0.029 0.000 0.911 28 Q HN 0.457 nan 8.270 nan 0.000 0.438 29 Y N 0.957 121.177 120.300 -0.134 0.000 2.384 29 Y HA -0.121 4.429 4.550 -0.000 0.000 0.289 29 Y C 0.627 176.416 175.900 -0.186 0.000 1.152 29 Y CA 0.844 58.864 58.100 -0.134 0.000 1.258 29 Y CB 0.116 38.511 38.460 -0.109 0.000 0.979 29 Y HN -0.059 nan 8.280 nan 0.000 0.549 30 L N 0.000 121.073 121.223 -0.250 0.000 2.949 30 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 30 L CA 0.000 54.674 54.840 -0.277 0.000 0.813 30 L CB 0.000 41.872 42.059 -0.312 0.000 0.961 30 L HN 0.000 nan 8.230 nan 0.000 0.502