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 3l9m_1_C DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIH 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 0.000 174.755 174.700 0.092 0.000 1.109 5 T CA 0.000 62.149 62.100 0.081 0.000 1.349 5 T CB 0.000 68.935 68.868 0.112 0.000 0.612 6 T N 0.274 114.885 114.554 0.096 0.000 2.684 6 T HA -0.096 4.252 4.350 -0.003 0.000 0.267 6 T C 1.410 176.198 174.700 0.147 0.000 1.036 6 T CA 2.158 64.316 62.100 0.097 0.000 1.148 6 T CB -0.721 68.191 68.868 0.074 0.000 0.863 6 T HN 0.616 nan 8.240 nan 0.000 0.436 7 Y N 2.292 122.631 120.300 0.065 0.000 2.128 7 Y HA -0.130 4.418 4.550 -0.002 0.000 0.284 7 Y C 2.552 178.532 175.900 0.135 0.000 1.154 7 Y CA 1.045 59.209 58.100 0.106 0.000 1.149 7 Y CB -0.906 37.596 38.460 0.070 0.000 0.976 7 Y HN 0.182 nan 8.280 nan 0.000 0.505 8 A N 0.198 123.040 122.820 0.038 0.000 1.908 8 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 8 A C 1.976 179.510 177.584 -0.084 0.000 1.181 8 A CA 2.097 54.096 52.037 -0.065 0.000 0.627 8 A CB -0.902 18.122 19.000 0.040 0.000 0.818 8 A HN 0.584 nan 8.150 nan 0.000 0.445 9 D N -1.153 119.243 120.400 -0.006 0.000 2.117 9 D HA -0.130 4.508 4.640 -0.003 0.000 0.197 9 D C 1.623 177.929 176.300 0.010 0.000 0.987 9 D CA 1.250 55.255 54.000 0.007 0.000 0.829 9 D CB -0.486 40.339 40.800 0.043 0.000 0.961 9 D HN 0.453 nan 8.370 nan 0.000 0.460 10 F N 1.905 121.777 119.950 -0.130 0.000 2.069 10 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 10 F C 2.088 177.779 175.800 -0.182 0.000 1.113 10 F CA 0.930 58.850 58.000 -0.133 0.000 1.214 10 F CB -0.290 38.636 39.000 -0.122 0.000 0.978 10 F HN -0.162 nan 8.300 nan 0.000 0.474 11 I N 0.604 120.948 120.570 -0.376 0.000 2.502 11 I HA -0.248 3.920 4.170 -0.003 0.000 0.258 11 I C 2.174 178.101 176.117 -0.316 0.000 1.172 11 I CA 1.550 62.583 61.300 -0.445 0.000 1.430 11 I CB -2.181 35.544 38.000 -0.459 0.000 1.086 11 I HN 0.317 nan 8.210 nan 0.000 0.440 12 A N -0.327 122.353 122.820 -0.234 0.000 2.470 12 A HA 0.114 4.432 4.320 -0.003 0.000 0.251 12 A C 2.022 179.520 177.584 -0.144 0.000 1.245 12 A CA 0.530 52.472 52.037 -0.158 0.000 0.932 12 A CB -0.218 18.722 19.000 -0.099 0.000 1.037 12 A HN 0.414 nan 8.150 nan 0.000 0.522 13 S N -1.419 114.165 115.700 -0.193 0.000 2.489 13 S HA 0.290 4.758 4.470 -0.003 0.000 0.228 13 S C 1.630 176.151 174.600 -0.132 0.000 0.995 13 S CA 1.223 59.342 58.200 -0.136 0.000 0.934 13 S CB -0.325 62.809 63.200 -0.111 0.000 0.771 13 S HN 1.818 nan 8.310 nan 0.000 0.522 14 G N 1.516 110.210 108.800 -0.177 0.000 2.179 14 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.260 14 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.260 14 G C 0.473 175.296 174.900 -0.128 0.000 0.977 14 G CA 0.222 45.243 45.100 -0.130 0.000 0.641 14 G HN 0.567 nan 8.290 nan 0.000 0.533 15 R N 0.359 120.753 120.500 -0.176 0.000 2.903 15 R HA 0.312 4.650 4.340 -0.003 0.000 0.363 15 R C 1.677 177.875 176.300 -0.170 0.000 1.161 15 R CA 0.570 56.605 56.100 -0.109 0.000 1.109 15 R CB 0.210 30.504 30.300 -0.009 0.000 1.399 15 R HN 0.393 nan 8.270 nan 0.000 0.587 16 T N -3.845 110.527 114.554 -0.303 0.000 3.044 16 T HA 0.135 4.483 4.350 -0.003 0.000 0.250 16 T C 1.120 175.786 174.700 -0.055 0.000 1.081 16 T CA 0.066 61.978 62.100 -0.314 0.000 1.040 16 T CB 0.630 69.216 68.868 -0.470 0.000 0.962 16 T HN 0.219 nan 8.240 nan 0.000 0.506 17 G N 0.969 109.739 108.800 -0.050 0.000 2.543 17 G HA2 0.510 4.468 3.960 -0.003 0.000 0.290 17 G HA3 0.510 4.468 3.960 -0.003 0.000 0.290 17 G C -0.509 174.403 174.900 0.020 0.000 1.310 17 G CA -1.279 43.815 45.100 -0.010 0.000 1.025 17 G HN 0.394 nan 8.290 nan 0.000 0.502 18 R N -0.151 120.361 120.500 0.020 0.000 2.538 18 R HA 0.090 4.428 4.340 -0.003 0.000 0.282 18 R C -0.093 176.222 176.300 0.025 0.000 1.009 18 R CA 0.506 56.623 56.100 0.027 0.000 1.063 18 R CB 0.395 30.707 30.300 0.021 0.000 0.945 18 R HN 0.348 nan 8.270 nan 0.000 0.414 19 R N 2.456 122.976 120.500 0.034 0.000 2.255 19 R HA 0.162 4.500 4.340 -0.003 0.000 0.326 19 R C -0.153 176.165 176.300 0.030 0.000 0.986 19 R CA -0.434 55.685 56.100 0.033 0.000 0.847 19 R CB 1.145 31.471 30.300 0.043 0.000 1.111 19 R HN 0.624 nan 8.270 nan 0.000 0.452 20 N N 0.600 119.317 118.700 0.028 0.000 2.424 20 N HA 0.255 4.993 4.740 -0.003 0.000 0.257 20 N C -0.329 175.202 175.510 0.034 0.000 1.250 20 N CA -0.451 52.618 53.050 0.032 0.000 0.946 20 N CB 0.898 39.406 38.487 0.035 0.000 1.175 20 N HN 0.533 nan 8.380 nan 0.000 0.477 21 A N 1.103 123.945 122.820 0.037 0.000 2.332 21 A HA 0.342 4.660 4.320 -0.003 0.000 0.258 21 A C 0.445 178.054 177.584 0.042 0.000 1.087 21 A CA -0.606 51.449 52.037 0.029 0.000 0.802 21 A CB 0.000 19.011 19.000 0.018 0.000 1.042 21 A HN 0.690 nan 8.150 nan 0.000 0.489 22 I N -0.409 120.178 120.570 0.029 0.000 2.634 22 I HA 0.325 4.493 4.170 -0.003 0.000 0.284 22 I C 0.273 176.418 176.117 0.047 0.000 1.124 22 I CA -0.139 61.186 61.300 0.041 0.000 1.417 22 I CB 0.393 38.406 38.000 0.022 0.000 1.396 22 I HN 0.702 nan 8.210 nan 0.000 0.571 23 H N 0.000 119.072 119.070 0.003 0.000 2.539 23 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 23 H CA 0.000 56.050 56.048 0.003 0.000 1.023 23 H CB 0.000 29.763 29.762 0.002 0.000 1.292 23 H HN 0.000 nan 8.280 nan 0.000 0.496