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 2qiu_1_C DATA FIRST_RESID 0 DATA SEQUENCE RGIVEQcCTS IcSLYQLENY CN 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.338 176.300 0.063 0.000 0.893 0 R CA 0.000 56.135 56.100 0.059 0.000 0.921 0 R CB 0.000 30.323 30.300 0.039 0.000 0.687 1 G N 0.661 109.522 108.800 0.102 0.000 2.675 1 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.686 1 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.686 1 G C 0.363 175.287 174.900 0.041 0.000 1.215 1 G CA -0.273 44.875 45.100 0.080 0.000 0.777 1 G HN 0.181 nan 8.290 nan 0.000 0.638 2 I N 1.045 121.535 120.570 -0.134 0.000 2.208 2 I HA -0.181 3.986 4.170 -0.004 0.000 0.245 2 I C 2.741 178.749 176.117 -0.183 0.000 1.097 2 I CA 2.832 63.888 61.300 -0.406 0.000 1.363 2 I CB -0.095 37.410 38.000 -0.826 0.000 1.051 2 I HN 0.920 nan 8.210 nan 0.000 0.413 3 V N -2.134 117.709 119.914 -0.119 0.000 2.488 3 V HA -0.171 3.946 4.120 -0.004 0.000 0.246 3 V C 2.241 178.317 176.094 -0.030 0.000 1.046 3 V CA 1.831 64.090 62.300 -0.069 0.000 1.053 3 V CB -1.014 30.775 31.823 -0.057 0.000 0.679 3 V HN 0.502 nan 8.190 nan 0.000 0.458 4 E N -0.106 120.086 120.200 -0.013 0.000 2.285 4 E HA -0.174 4.173 4.350 -0.004 0.000 0.194 4 E C 2.282 178.896 176.600 0.023 0.000 0.997 4 E CA 0.754 57.158 56.400 0.007 0.000 0.845 4 E CB 0.057 29.765 29.700 0.013 0.000 0.782 4 E HN 0.762 nan 8.360 nan 0.000 0.491 5 Q N -1.319 118.504 119.800 0.039 0.000 2.302 5 Q HA -0.003 4.335 4.340 -0.004 0.000 0.202 5 Q C 1.330 177.364 176.000 0.057 0.000 0.936 5 Q CA 0.974 56.819 55.803 0.070 0.000 0.886 5 Q CB 0.439 29.263 28.738 0.144 0.000 0.986 5 Q HN 0.343 nan 8.270 nan 0.000 0.487 6 c N -2.382 116.235 118.600 0.027 0.000 2.878 6 c HA 0.191 4.759 4.570 -0.004 0.000 0.490 6 c C 2.401 176.491 174.090 0.000 0.000 1.339 6 c CA -0.400 55.940 56.329 0.018 0.000 2.353 6 c CB -0.398 42.115 42.510 0.006 0.000 3.174 6 c HN 0.717 nan 8.230 nan 0.000 0.569 7 C N 0.817 120.109 119.300 -0.013 0.000 2.524 7 C HA 0.057 4.515 4.460 -0.004 0.000 0.284 7 C C 2.579 177.565 174.990 -0.006 0.000 1.346 7 C CA 1.435 60.445 59.018 -0.014 0.000 1.739 7 C CB -1.170 26.554 27.740 -0.027 0.000 2.119 7 C HN 0.576 nan 8.230 nan 0.000 0.501 8 T N 0.192 114.743 114.554 -0.004 0.000 3.113 8 T HA 0.167 4.514 4.350 -0.004 0.000 0.256 8 T C 0.830 175.535 174.700 0.007 0.000 1.131 8 T CA 0.789 62.890 62.100 0.001 0.000 1.074 8 T CB -0.017 68.852 68.868 0.001 0.000 0.944 8 T HN 0.509 nan 8.240 nan 0.000 0.516 9 S N -0.698 115.008 115.700 0.011 0.000 2.998 9 S HA 0.732 5.200 4.470 -0.004 0.000 0.323 9 S C -1.526 173.086 174.600 0.019 0.000 1.141 9 S CA -0.781 57.428 58.200 0.017 0.000 0.873 9 S CB 0.997 64.212 63.200 0.024 0.000 1.315 9 S HN 0.160 nan 8.310 nan 0.000 0.637 10 I N 1.635 122.219 120.570 0.025 0.000 2.466 10 I HA 0.456 4.623 4.170 -0.004 0.000 0.289 10 I C -0.777 175.364 176.117 0.039 0.000 1.026 10 I CA -0.594 60.722 61.300 0.027 0.000 1.078 10 I CB 1.500 39.513 38.000 0.022 0.000 1.249 10 I HN 0.706 nan 8.210 nan 0.000 0.429 11 c N 2.405 121.032 118.600 0.045 0.000 2.455 11 c HA 0.797 5.365 4.570 -0.004 0.000 0.320 11 c C 0.445 174.569 174.090 0.057 0.000 1.226 11 c CA -0.629 55.737 56.329 0.062 0.000 1.569 11 c CB 1.026 43.588 42.510 0.087 0.000 2.200 11 c HN 0.793 nan 8.230 nan 0.000 0.491 12 S N 0.683 116.422 115.700 0.066 0.000 2.632 12 S HA 0.447 4.915 4.470 -0.004 0.000 0.267 12 S C 1.400 176.042 174.600 0.070 0.000 1.193 12 S CA -0.116 58.124 58.200 0.066 0.000 1.003 12 S CB 0.247 63.493 63.200 0.075 0.000 1.073 12 S HN 0.925 nan 8.310 nan 0.000 0.553 13 L N 0.143 121.408 121.223 0.070 0.000 2.043 13 L HA 0.032 4.370 4.340 -0.004 0.000 0.212 13 L C 1.492 178.378 176.870 0.027 0.000 1.075 13 L CA 1.713 56.581 54.840 0.047 0.000 0.752 13 L CB -1.129 40.963 42.059 0.056 0.000 0.891 13 L HN 0.609 nan 8.230 nan 0.000 0.432 14 Y N 0.468 120.774 120.300 0.009 0.000 2.775 14 Y HA 0.229 4.777 4.550 -0.002 0.000 0.349 14 Y C 1.346 177.243 175.900 -0.005 0.000 1.094 14 Y CA 0.097 58.195 58.100 -0.003 0.000 1.467 14 Y CB -0.204 38.251 38.460 -0.008 0.000 1.272 14 Y HN 0.359 nan 8.280 nan 0.000 0.515 15 Q N -1.255 118.602 119.800 0.095 0.000 2.101 15 Q HA 0.187 4.525 4.340 -0.004 0.000 0.236 15 Q C 1.244 177.304 176.000 0.100 0.000 0.772 15 Q CA 0.163 56.014 55.803 0.081 0.000 0.944 15 Q CB 0.726 29.524 28.738 0.100 0.000 1.171 15 Q HN 0.509 nan 8.270 nan 0.000 0.463 16 L N 0.571 121.842 121.223 0.079 0.000 2.408 16 L HA 0.081 4.419 4.340 -0.004 0.000 0.215 16 L C 1.742 178.642 176.870 0.050 0.000 1.081 16 L CA 0.435 55.365 54.840 0.151 0.000 0.840 16 L CB 0.365 42.479 42.059 0.092 0.000 1.002 16 L HN 0.108 nan 8.230 nan 0.000 0.468 17 E N 0.475 120.602 120.200 -0.123 0.000 2.401 17 E HA -0.179 4.169 4.350 -0.004 0.000 0.199 17 E C 1.154 177.600 176.600 -0.257 0.000 1.023 17 E CA 0.727 56.979 56.400 -0.246 0.000 0.859 17 E CB -0.285 29.092 29.700 -0.539 0.000 0.780 17 E HN 0.639 nan 8.360 nan 0.000 0.523 18 N N -0.342 118.178 118.700 -0.300 0.000 2.459 18 N HA -0.120 4.618 4.740 -0.004 0.000 0.181 18 N C 0.596 175.787 175.510 -0.531 0.000 1.046 18 N CA 0.546 53.322 53.050 -0.456 0.000 0.904 18 N CB 0.059 38.162 38.487 -0.639 0.000 0.964 18 N HN 0.208 nan 8.380 nan 0.000 0.444 19 Y N -0.309 119.962 120.300 -0.048 0.000 2.481 19 Y HA 0.303 4.852 4.550 -0.002 0.000 0.247 19 Y C 0.534 176.412 175.900 -0.037 0.000 1.151 19 Y CA -1.024 57.056 58.100 -0.034 0.000 1.238 19 Y CB -0.159 38.285 38.460 -0.026 0.000 1.179 19 Y HN -0.029 nan 8.280 nan 0.000 0.524 20 C N 1.992 121.316 119.300 0.039 0.000 2.652 20 C HA 0.152 4.609 4.460 -0.004 0.000 0.412 20 C C 0.966 175.956 174.990 -0.000 0.000 1.294 20 C CA -0.967 58.057 59.018 0.010 0.000 2.127 20 C CB -0.259 27.462 27.740 -0.031 0.000 2.691 20 C HN 0.394 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.703 118.700 0.004 0.000 1.763 21 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 21 N CA 0.000 53.051 53.050 0.002 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667