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 1q24_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.754 174.700 0.090 0.000 1.109 5 T CA 0.000 62.149 62.100 0.082 0.000 1.349 5 T CB 0.000 68.940 68.868 0.120 0.000 0.612 6 T N 0.317 114.931 114.554 0.100 0.000 2.708 6 T HA -0.096 4.256 4.350 0.003 0.000 0.266 6 T C 1.468 176.260 174.700 0.153 0.000 1.037 6 T CA 2.033 64.195 62.100 0.103 0.000 1.146 6 T CB -0.753 68.165 68.868 0.083 0.000 0.865 6 T HN 0.662 nan 8.240 nan 0.000 0.435 7 Y N 2.443 122.794 120.300 0.085 0.000 2.151 7 Y HA -0.158 4.393 4.550 0.001 0.000 0.284 7 Y C 2.518 178.504 175.900 0.144 0.000 1.166 7 Y CA 1.060 59.239 58.100 0.132 0.000 1.163 7 Y CB -0.765 37.748 38.460 0.087 0.000 0.974 7 Y HN 0.186 nan 8.280 nan 0.000 0.511 8 A N 0.027 122.826 122.820 -0.035 0.000 1.930 8 A HA -0.156 4.166 4.320 0.003 0.000 0.217 8 A C 1.945 179.456 177.584 -0.122 0.000 1.175 8 A CA 1.794 53.751 52.037 -0.133 0.000 0.627 8 A CB -0.752 18.256 19.000 0.013 0.000 0.815 8 A HN 0.558 nan 8.150 nan 0.000 0.443 9 D N -0.980 119.402 120.400 -0.031 0.000 2.117 9 D HA -0.126 4.515 4.640 0.003 0.000 0.197 9 D C 1.605 177.890 176.300 -0.023 0.000 0.987 9 D CA 1.224 55.215 54.000 -0.015 0.000 0.829 9 D CB -0.435 40.384 40.800 0.032 0.000 0.961 9 D HN 0.461 nan 8.370 nan 0.000 0.460 10 F N 1.572 121.445 119.950 -0.128 0.000 2.134 10 F HA -0.141 4.388 4.527 0.002 0.000 0.299 10 F C 2.015 177.709 175.800 -0.176 0.000 1.097 10 F CA 0.925 58.850 58.000 -0.126 0.000 1.264 10 F CB -0.167 38.774 39.000 -0.099 0.000 1.001 10 F HN -0.155 nan 8.300 nan 0.000 0.479 11 I N 0.600 120.853 120.570 -0.529 0.000 2.493 11 I HA -0.134 4.037 4.170 0.003 0.000 0.254 11 I C 2.323 178.205 176.117 -0.391 0.000 1.160 11 I CA 1.311 62.261 61.300 -0.584 0.000 1.445 11 I CB -1.872 35.781 38.000 -0.579 0.000 1.086 11 I HN 0.267 nan 8.210 nan 0.000 0.433 12 A N 0.382 123.033 122.820 -0.282 0.000 2.278 12 A HA 0.092 4.414 4.320 0.003 0.000 0.212 12 A C 1.327 178.805 177.584 -0.176 0.000 1.213 12 A CA 0.215 52.140 52.037 -0.186 0.000 0.840 12 A CB -0.369 18.559 19.000 -0.120 0.000 0.866 12 A HN 0.457 nan 8.150 nan 0.000 0.489 13 S N -1.731 113.821 115.700 -0.246 0.000 2.707 13 S HA 0.504 4.976 4.470 0.003 0.000 0.276 13 S C 1.143 175.635 174.600 -0.181 0.000 1.179 13 S CA 0.068 58.159 58.200 -0.182 0.000 0.992 13 S CB 1.274 64.379 63.200 -0.158 0.000 1.030 13 S HN 0.452 nan 8.310 nan 0.000 0.554 14 G N -0.384 108.351 108.800 -0.108 0.000 2.920 14 G HA2 0.117 4.078 3.960 0.003 0.000 0.208 14 G HA3 0.117 4.078 3.960 0.003 0.000 0.208 14 G C 0.716 175.572 174.900 -0.074 0.000 1.159 14 G CA -0.401 44.650 45.100 -0.083 0.000 0.784 14 G HN 0.680 nan 8.290 nan 0.000 0.535 15 R N 0.632 121.083 120.500 -0.081 0.000 2.903 15 R HA 0.142 4.484 4.340 0.003 0.000 0.363 15 R C 1.196 177.481 176.300 -0.025 0.000 1.161 15 R CA 0.387 56.480 56.100 -0.013 0.000 1.109 15 R CB 0.254 30.595 30.300 0.068 0.000 1.399 15 R HN 0.289 nan 8.270 nan 0.000 0.587 16 T N -3.674 110.771 114.554 -0.183 0.000 3.037 16 T HA 0.105 4.457 4.350 0.003 0.000 0.251 16 T C 1.168 175.854 174.700 -0.023 0.000 1.079 16 T CA 0.082 62.060 62.100 -0.202 0.000 1.067 16 T CB 0.559 69.146 68.868 -0.467 0.000 0.948 16 T HN 0.228 nan 8.240 nan 0.000 0.496 17 G N 1.109 109.894 108.800 -0.026 0.000 2.621 17 G HA2 0.491 4.453 3.960 0.003 0.000 0.271 17 G HA3 0.491 4.453 3.960 0.003 0.000 0.271 17 G C -0.400 174.520 174.900 0.033 0.000 1.236 17 G CA -1.157 43.946 45.100 0.004 0.000 0.958 17 G HN 0.420 nan 8.290 nan 0.000 0.512 18 R N -0.536 119.982 120.500 0.030 0.000 2.640 18 R HA 0.168 4.510 4.340 0.003 0.000 0.270 18 R C -0.082 176.238 176.300 0.033 0.000 1.024 18 R CA 0.475 56.596 56.100 0.035 0.000 1.085 18 R CB 0.453 30.770 30.300 0.028 0.000 0.963 18 R HN 0.379 nan 8.270 nan 0.000 0.426 19 R N 2.398 122.921 120.500 0.038 0.000 2.288 19 R HA 0.232 4.573 4.340 0.003 0.000 0.326 19 R C -0.443 175.876 176.300 0.032 0.000 0.959 19 R CA -0.735 55.387 56.100 0.036 0.000 0.834 19 R CB 0.955 31.280 30.300 0.042 0.000 1.157 19 R HN 0.531 nan 8.270 nan 0.000 0.470 20 N N 1.198 119.917 118.700 0.031 0.000 2.381 20 N HA 0.222 4.964 4.740 0.003 0.000 0.254 20 N C -0.066 175.468 175.510 0.040 0.000 1.264 20 N CA -0.175 52.897 53.050 0.037 0.000 0.942 20 N CB 0.774 39.287 38.487 0.044 0.000 1.190 20 N HN 0.571 nan 8.380 nan 0.000 0.495 21 A N 0.483 123.335 122.820 0.053 0.000 2.304 21 A HA 0.478 4.800 4.320 0.003 0.000 0.271 21 A C 0.780 178.408 177.584 0.074 0.000 1.091 21 A CA -0.631 51.440 52.037 0.057 0.000 0.812 21 A CB 0.057 19.096 19.000 0.064 0.000 1.056 21 A HN 0.703 nan 8.150 nan 0.000 0.489 22 I N -1.063 119.526 120.570 0.033 0.000 3.502 22 I HA 0.733 4.904 4.170 0.003 0.000 0.302 22 I C 0.111 176.245 176.117 0.028 0.000 1.170 22 I CA -0.656 60.609 61.300 -0.059 0.000 0.953 22 I CB 1.304 39.247 38.000 -0.094 0.000 1.475 22 I HN 0.941 nan 8.210 nan 0.000 0.657 23 H N -0.882 118.190 119.070 0.004 0.000 2.888 23 H HA 0.351 4.908 4.556 0.002 0.000 0.267 23 H C -1.932 173.398 175.328 0.003 0.000 1.482 23 H CA -0.802 55.248 56.048 0.003 0.000 1.165 23 H CB 0.483 30.247 29.762 0.003 0.000 1.866 23 H HN 0.798 nan 8.280 nan 0.000 0.599 24 D N 0.000 120.521 120.400 0.202 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.070 54.000 0.117 0.000 0.000 24 D CB 0.000 40.839 40.800 0.065 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000