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 1znj_1_A 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.942 174.900 0.069 0.000 0.946 1 G CA 0.000 45.148 45.100 0.080 0.000 0.502 2 I N 0.400 120.957 120.570 -0.022 0.000 2.315 2 I HA -0.086 4.084 4.170 -0.000 0.000 0.248 2 I C 2.453 178.489 176.117 -0.135 0.000 1.117 2 I CA 1.414 62.567 61.300 -0.245 0.000 1.404 2 I CB -0.094 37.484 38.000 -0.703 0.000 1.071 2 I HN 0.218 nan 8.210 nan 0.000 0.419 3 V N 1.175 121.037 119.914 -0.087 0.000 2.295 3 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 3 V C 2.380 178.457 176.094 -0.028 0.000 1.049 3 V CA 2.031 64.297 62.300 -0.057 0.000 1.024 3 V CB -0.815 30.983 31.823 -0.041 0.000 0.648 3 V HN 0.409 nan 8.190 nan 0.000 0.447 4 E N 0.123 120.317 120.200 -0.010 0.000 2.110 4 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 4 E C 2.181 178.786 176.600 0.009 0.000 0.988 4 E CA 1.457 57.859 56.400 0.003 0.000 0.804 4 E CB -0.328 29.380 29.700 0.013 0.000 0.745 4 E HN 0.727 nan 8.360 nan 0.000 0.458 5 Q N -0.766 119.045 119.800 0.019 0.000 2.137 5 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 5 Q C 1.045 177.056 176.000 0.018 0.000 0.960 5 Q CA 1.371 57.195 55.803 0.035 0.000 0.847 5 Q CB 0.113 28.904 28.738 0.088 0.000 0.915 5 Q HN 0.328 nan 8.270 nan 0.000 0.448 6 c N -0.757 117.834 118.600 -0.015 0.000 3.038 6 c HA 0.316 4.886 4.570 -0.000 0.000 0.279 6 c C 1.715 175.790 174.090 -0.026 0.000 1.276 6 c CA -0.643 55.672 56.329 -0.023 0.000 1.697 6 c CB -0.434 42.042 42.510 -0.058 0.000 2.032 6 c HN 0.628 nan 8.230 nan 0.000 0.636 7 C N 0.993 120.279 119.300 -0.024 0.000 2.912 7 C HA 0.060 4.520 4.460 -0.000 0.000 0.274 7 C C 2.619 177.602 174.990 -0.011 0.000 1.248 7 C CA 1.122 60.127 59.018 -0.020 0.000 1.694 7 C CB -1.371 26.354 27.740 -0.024 0.000 2.024 7 C HN 0.795 nan 8.230 nan 0.000 0.605 8 T N -1.923 112.628 114.554 -0.005 0.000 3.023 8 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 8 T C 0.579 175.280 174.700 0.001 0.000 1.050 8 T CA 0.781 62.880 62.100 -0.001 0.000 1.088 8 T CB 0.012 68.881 68.868 0.002 0.000 0.946 8 T HN 0.472 nan 8.240 nan 0.000 0.480 9 S N 0.136 115.838 115.700 0.003 0.000 2.579 9 S HA 0.680 5.149 4.470 -0.000 0.000 0.272 9 S C -0.953 173.650 174.600 0.005 0.000 1.141 9 S CA -1.165 57.038 58.200 0.005 0.000 0.843 9 S CB 1.051 64.256 63.200 0.009 0.000 1.122 9 S HN 0.289 nan 8.310 nan 0.000 0.468 10 I N 1.498 122.071 120.570 0.005 0.000 2.471 10 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 10 I C -0.019 176.105 176.117 0.012 0.000 1.079 10 I CA -0.299 61.004 61.300 0.005 0.000 1.398 10 I CB 0.239 38.242 38.000 0.004 0.000 1.403 10 I HN 0.598 nan 8.210 nan 0.000 0.530 11 c N 5.488 124.097 118.600 0.014 0.000 2.330 11 c HA 0.411 4.981 4.570 -0.000 0.000 0.344 11 c C 0.905 175.011 174.090 0.026 0.000 1.273 11 c CA -0.597 55.749 56.329 0.029 0.000 1.879 11 c CB 0.398 42.931 42.510 0.037 0.000 2.376 11 c HN 0.903 nan 8.230 nan 0.000 0.534 12 S N 3.425 119.143 115.700 0.030 0.000 2.645 12 S HA 0.362 4.832 4.470 -0.000 0.000 0.266 12 S C 0.930 175.549 174.600 0.031 0.000 1.258 12 S CA -0.654 57.561 58.200 0.024 0.000 0.990 12 S CB 0.372 63.585 63.200 0.021 0.000 0.967 12 S HN 0.634 nan 8.310 nan 0.000 0.556 13 L N 0.051 121.289 121.223 0.025 0.000 2.265 13 L HA -0.067 4.273 4.340 -0.000 0.000 0.215 13 L C 3.046 179.938 176.870 0.036 0.000 1.117 13 L CA 1.940 56.798 54.840 0.030 0.000 0.782 13 L CB -1.381 40.691 42.059 0.021 0.000 0.914 13 L HN 0.925 nan 8.230 nan 0.000 0.441 14 Y N -0.055 120.263 120.300 0.030 0.000 2.373 14 Y HA -0.137 4.413 4.550 -0.000 0.000 0.293 14 Y C 2.420 178.342 175.900 0.038 0.000 1.129 14 Y CA 1.520 59.636 58.100 0.027 0.000 1.226 14 Y CB -0.666 37.804 38.460 0.017 0.000 1.000 14 Y HN 0.295 nan 8.280 nan 0.000 0.549 15 Q N -0.542 119.291 119.800 0.055 0.000 2.187 15 Q HA -0.016 4.324 4.340 -0.000 0.000 0.199 15 Q C 2.254 178.354 176.000 0.167 0.000 0.957 15 Q CA 1.014 56.869 55.803 0.085 0.000 0.857 15 Q CB 0.065 28.860 28.738 0.094 0.000 0.929 15 Q HN 0.727 nan 8.270 nan 0.000 0.453 16 L N 0.575 121.887 121.223 0.149 0.000 2.109 16 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 16 L C 2.237 179.231 176.870 0.207 0.000 1.086 16 L CA 1.021 55.982 54.840 0.201 0.000 0.760 16 L CB -0.301 41.813 42.059 0.090 0.000 0.910 16 L HN 0.322 nan 8.230 nan 0.000 0.437 17 E N 0.346 120.610 120.200 0.107 0.000 2.331 17 E HA -0.232 4.117 4.350 -0.000 0.000 0.199 17 E C 1.489 178.112 176.600 0.039 0.000 1.008 17 E CA 0.718 57.157 56.400 0.065 0.000 0.843 17 E CB 0.151 29.871 29.700 0.032 0.000 0.761 17 E HN 0.426 nan 8.360 nan 0.000 0.507 18 N N -0.666 118.034 118.700 -0.000 0.000 2.396 18 N HA -0.114 4.626 4.740 -0.000 0.000 0.180 18 N C 0.435 175.811 175.510 -0.223 0.000 1.028 18 N CA 0.854 53.801 53.050 -0.173 0.000 0.893 18 N CB -0.005 38.267 38.487 -0.359 0.000 0.967 18 N HN 0.311 nan 8.380 nan 0.000 0.440 19 Y N -0.581 119.719 120.300 -0.000 0.000 2.457 19 Y HA 0.274 4.824 4.550 -0.000 0.000 0.263 19 Y C 0.740 176.640 175.900 -0.000 0.000 1.164 19 Y CA -0.771 57.329 58.100 -0.000 0.000 1.274 19 Y CB -0.160 38.300 38.460 -0.000 0.000 1.097 19 Y HN -0.120 nan 8.280 nan 0.000 0.523 20 C N 2.678 122.048 119.300 0.116 0.000 2.652 20 C HA 0.110 4.570 4.460 -0.000 0.000 0.412 20 C C 0.977 175.993 174.990 0.042 0.000 1.294 20 C CA -0.776 58.283 59.018 0.068 0.000 2.127 20 C CB -0.792 26.975 27.740 0.045 0.000 2.691 20 C HN 0.588 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.720 118.700 0.034 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.063 53.050 0.021 0.000 0.885 21 N CB 0.000 38.501 38.487 0.022 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667