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 1iza_1_C 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.956 174.900 0.094 0.000 0.946 1 G CA 0.000 45.187 45.100 0.145 0.000 0.502 2 I N 0.956 121.431 120.570 -0.158 0.000 2.194 2 I HA -0.188 3.982 4.170 -0.001 0.000 0.246 2 I C 2.765 178.805 176.117 -0.128 0.000 1.093 2 I CA 2.615 63.712 61.300 -0.338 0.000 1.355 2 I CB 0.115 37.664 38.000 -0.751 0.000 1.046 2 I HN 0.398 nan 8.210 nan 0.000 0.413 3 V N 0.271 120.127 119.914 -0.097 0.000 2.719 3 V HA -0.137 3.982 4.120 -0.001 0.000 0.252 3 V C 2.248 178.329 176.094 -0.021 0.000 1.065 3 V CA 1.903 64.170 62.300 -0.055 0.000 1.086 3 V CB -0.631 31.160 31.823 -0.053 0.000 0.700 3 V HN 0.670 nan 8.190 nan 0.000 0.467 4 E N -0.518 119.679 120.200 -0.005 0.000 2.385 4 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 4 E C 1.883 178.495 176.600 0.020 0.000 1.013 4 E CA 0.879 57.284 56.400 0.007 0.000 0.866 4 E CB -0.247 29.459 29.700 0.010 0.000 0.832 4 E HN 0.738 nan 8.360 nan 0.000 0.500 5 Q N -0.240 119.583 119.800 0.038 0.000 2.089 5 Q HA 0.038 4.377 4.340 -0.001 0.000 0.195 5 Q C 1.657 177.683 176.000 0.042 0.000 0.963 5 Q CA 1.775 57.612 55.803 0.057 0.000 0.834 5 Q CB 0.307 29.122 28.738 0.129 0.000 0.906 5 Q HN 0.404 nan 8.270 nan 0.000 0.452 6 c N -1.754 116.864 118.600 0.030 0.000 3.403 6 c HA 0.207 4.777 4.570 -0.001 0.000 0.317 6 c C 2.325 176.416 174.090 0.002 0.000 1.346 6 c CA -0.921 55.420 56.329 0.020 0.000 1.743 6 c CB -0.670 41.855 42.510 0.026 0.000 2.308 6 c HN 0.637 nan 8.230 nan 0.000 0.675 7 C N 0.918 120.212 119.300 -0.009 0.000 2.587 7 C HA 0.047 4.506 4.460 -0.001 0.000 0.287 7 C C 2.806 177.792 174.990 -0.006 0.000 1.374 7 C CA 1.598 60.608 59.018 -0.013 0.000 1.770 7 C CB -0.911 26.815 27.740 -0.023 0.000 2.137 7 C HN 0.522 nan 8.230 nan 0.000 0.550 8 T N 0.981 115.531 114.554 -0.006 0.000 2.770 8 T HA 0.053 4.402 4.350 -0.001 0.000 0.263 8 T C 1.254 175.955 174.700 0.002 0.000 1.039 8 T CA 1.496 63.595 62.100 -0.002 0.000 1.142 8 T CB -0.181 68.685 68.868 -0.003 0.000 0.868 8 T HN 0.551 nan 8.240 nan 0.000 0.435 9 S N -0.343 115.360 115.700 0.006 0.000 2.495 9 S HA 0.643 5.113 4.470 -0.001 0.000 0.273 9 S C -0.055 174.552 174.600 0.011 0.000 1.156 9 S CA -0.591 57.615 58.200 0.010 0.000 1.032 9 S CB 0.437 63.644 63.200 0.013 0.000 1.160 9 S HN 0.208 nan 8.310 nan 0.000 0.489 10 I N 0.387 120.966 120.570 0.015 0.000 2.769 10 I HA 0.487 4.656 4.170 -0.001 0.000 0.298 10 I C -1.142 174.990 176.117 0.024 0.000 1.128 10 I CA -0.598 60.713 61.300 0.018 0.000 1.031 10 I CB 2.054 40.063 38.000 0.016 0.000 1.235 10 I HN 0.765 nan 8.210 nan 0.000 0.423 11 c N 2.004 120.622 118.600 0.030 0.000 2.701 11 c HA 0.684 5.253 4.570 -0.001 0.000 0.336 11 c C 0.115 174.232 174.090 0.045 0.000 1.123 11 c CA -0.746 55.605 56.329 0.036 0.000 1.326 11 c CB 0.825 43.361 42.510 0.043 0.000 1.833 11 c HN 0.834 nan 8.230 nan 0.000 0.473 12 S N 1.904 117.636 115.700 0.052 0.000 2.572 12 S HA 0.216 4.685 4.470 -0.001 0.000 0.267 12 S C 1.647 176.297 174.600 0.084 0.000 1.361 12 S CA 0.037 58.278 58.200 0.069 0.000 1.009 12 S CB 0.438 63.689 63.200 0.086 0.000 0.888 12 S HN 1.467 nan 8.310 nan 0.000 0.553 13 L N 3.083 124.359 121.223 0.089 0.000 2.187 13 L HA -0.061 4.278 4.340 -0.001 0.000 0.213 13 L C 1.864 178.821 176.870 0.146 0.000 1.100 13 L CA 1.928 56.827 54.840 0.097 0.000 0.765 13 L CB -2.798 39.307 42.059 0.078 0.000 0.904 13 L HN 0.836 nan 8.230 nan 0.000 0.437 14 Y N 1.904 122.212 120.300 0.014 0.000 2.128 14 Y HA -0.242 4.306 4.550 -0.003 0.000 0.284 14 Y C 2.563 178.461 175.900 -0.003 0.000 1.154 14 Y CA 2.071 60.173 58.100 0.002 0.000 1.149 14 Y CB -0.739 37.719 38.460 -0.004 0.000 0.976 14 Y HN 0.387 nan 8.280 nan 0.000 0.505 15 Q N -0.319 119.444 119.800 -0.062 0.000 2.541 15 Q HA -0.036 4.303 4.340 -0.001 0.000 0.215 15 Q C 1.859 177.851 176.000 -0.013 0.000 0.977 15 Q CA 0.448 56.161 55.803 -0.150 0.000 0.934 15 Q CB 0.055 28.753 28.738 -0.068 0.000 0.988 15 Q HN 0.507 nan 8.270 nan 0.000 0.521 16 L N -0.735 120.521 121.223 0.054 0.000 2.347 16 L HA 0.017 4.356 4.340 -0.001 0.000 0.196 16 L C 1.489 178.432 176.870 0.122 0.000 1.072 16 L CA 0.493 55.419 54.840 0.143 0.000 0.817 16 L CB -0.049 42.078 42.059 0.114 0.000 1.029 16 L HN 0.227 nan 8.230 nan 0.000 0.478 17 E N 0.498 120.751 120.200 0.088 0.000 2.455 17 E HA -0.218 4.131 4.350 -0.001 0.000 0.202 17 E C 1.217 177.829 176.600 0.021 0.000 1.045 17 E CA 0.685 57.133 56.400 0.080 0.000 0.872 17 E CB -0.363 29.406 29.700 0.116 0.000 0.792 17 E HN 0.561 nan 8.360 nan 0.000 0.542 18 N N -0.278 118.369 118.700 -0.088 0.000 2.396 18 N HA -0.103 4.636 4.740 -0.001 0.000 0.180 18 N C 0.502 175.844 175.510 -0.279 0.000 1.028 18 N CA 0.509 53.400 53.050 -0.266 0.000 0.893 18 N CB 0.141 38.331 38.487 -0.495 0.000 0.967 18 N HN 0.169 nan 8.380 nan 0.000 0.440 19 Y N -0.190 120.098 120.300 -0.020 0.000 2.524 19 Y HA 0.247 4.798 4.550 0.001 0.000 0.266 19 Y C 0.971 176.870 175.900 -0.002 0.000 1.180 19 Y CA -0.836 57.257 58.100 -0.013 0.000 1.244 19 Y CB -0.336 38.115 38.460 -0.016 0.000 1.125 19 Y HN 0.080 nan 8.280 nan 0.000 0.524 20 C N 0.081 119.449 119.300 0.113 0.000 2.186 20 C HA 0.273 4.732 4.460 -0.001 0.000 0.297 20 C C 0.850 175.875 174.990 0.058 0.000 2.822 20 C CA -0.504 58.560 59.018 0.076 0.000 1.799 20 C CB -0.258 27.517 27.740 0.058 0.000 2.015 20 C HN 0.311 nan 8.230 nan 0.000 0.418 21 N N 0.000 118.724 118.700 0.041 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.069 53.050 0.031 0.000 0.885 21 N CB 0.000 38.504 38.487 0.028 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667