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 2olz_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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.926 174.900 0.043 0.000 0.946 1 G CA 0.000 45.135 45.100 0.058 0.000 0.502 2 I N 1.474 122.005 120.570 -0.064 0.000 2.361 2 I HA -0.079 4.092 4.170 0.002 0.000 0.251 2 I C 2.536 178.553 176.117 -0.167 0.000 1.133 2 I CA 1.360 62.479 61.300 -0.301 0.000 1.413 2 I CB 0.030 37.541 38.000 -0.815 0.000 1.073 2 I HN 0.131 nan 8.210 nan 0.000 0.424 3 V N 1.229 121.079 119.914 -0.107 0.000 2.427 3 V HA -0.195 3.926 4.120 0.002 0.000 0.248 3 V C 2.444 178.518 176.094 -0.034 0.000 1.051 3 V CA 1.670 63.929 62.300 -0.069 0.000 1.048 3 V CB -0.702 31.090 31.823 -0.052 0.000 0.666 3 V HN 0.439 nan 8.190 nan 0.000 0.456 4 E N 0.025 120.216 120.200 -0.014 0.000 2.046 4 E HA -0.250 4.101 4.350 0.002 0.000 0.190 4 E C 2.112 178.723 176.600 0.018 0.000 0.982 4 E CA 1.328 57.731 56.400 0.006 0.000 0.800 4 E CB -0.386 29.323 29.700 0.016 0.000 0.756 4 E HN 0.712 nan 8.360 nan 0.000 0.449 5 Q N -0.012 119.810 119.800 0.036 0.000 2.046 5 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 5 Q C 1.495 177.520 176.000 0.043 0.000 0.975 5 Q CA 1.699 57.540 55.803 0.063 0.000 0.836 5 Q CB 0.106 28.927 28.738 0.139 0.000 0.896 5 Q HN 0.260 nan 8.270 nan 0.000 0.428 6 c N -0.961 117.643 118.600 0.007 0.000 2.906 6 c HA 0.301 4.873 4.570 0.002 0.000 0.274 6 c C 1.639 175.720 174.090 -0.015 0.000 1.257 6 c CA -0.649 55.678 56.329 -0.003 0.000 1.695 6 c CB -0.466 42.024 42.510 -0.034 0.000 1.958 6 c HN 0.613 nan 8.230 nan 0.000 0.619 7 C N -0.299 118.991 119.300 -0.017 0.000 3.392 7 C HA 0.086 4.547 4.460 0.002 0.000 0.301 7 C C 2.460 177.447 174.990 -0.004 0.000 1.354 7 C CA 0.406 59.415 59.018 -0.014 0.000 1.732 7 C CB -1.086 26.640 27.740 -0.023 0.000 2.269 7 C HN 0.634 nan 8.230 nan 0.000 0.673 8 T N 0.223 114.778 114.554 0.002 0.000 2.937 8 T HA 0.058 4.409 4.350 0.002 0.000 0.260 8 T C 0.741 175.447 174.700 0.010 0.000 1.051 8 T CA 1.242 63.346 62.100 0.006 0.000 1.141 8 T CB 0.134 69.008 68.868 0.010 0.000 0.879 8 T HN 0.378 nan 8.240 nan 0.000 0.459 9 S N 0.088 115.796 115.700 0.014 0.000 2.595 9 S HA 0.541 5.012 4.470 0.002 0.000 0.281 9 S C -1.053 173.559 174.600 0.020 0.000 1.117 9 S CA -0.780 57.430 58.200 0.017 0.000 0.873 9 S CB 1.574 64.787 63.200 0.022 0.000 1.108 9 S HN 0.052 nan 8.310 nan 0.000 0.477 10 I N 1.924 122.506 120.570 0.020 0.000 2.517 10 I HA 0.122 4.293 4.170 0.002 0.000 0.285 10 I C 0.345 176.484 176.117 0.037 0.000 1.106 10 I CA -0.525 60.789 61.300 0.023 0.000 1.402 10 I CB -0.391 37.620 38.000 0.019 0.000 1.399 10 I HN 0.615 nan 8.210 nan 0.000 0.535 11 c N 6.154 124.782 118.600 0.046 0.000 2.536 11 c HA 0.326 4.897 4.570 0.002 0.000 0.396 11 c C 1.175 175.309 174.090 0.073 0.000 1.279 11 c CA -0.530 55.843 56.329 0.073 0.000 2.148 11 c CB 0.384 42.952 42.510 0.096 0.000 2.584 11 c HN 0.928 nan 8.230 nan 0.000 0.579 12 S N 3.345 119.098 115.700 0.090 0.000 2.608 12 S HA 0.256 4.727 4.470 0.002 0.000 0.261 12 S C 1.065 175.730 174.600 0.108 0.000 1.314 12 S CA -0.520 57.735 58.200 0.092 0.000 0.992 12 S CB 0.267 63.530 63.200 0.104 0.000 0.935 12 S HN 0.611 nan 8.310 nan 0.000 0.564 13 L N -0.205 121.076 121.223 0.097 0.000 2.043 13 L HA -0.140 4.201 4.340 0.002 0.000 0.212 13 L C 2.448 179.380 176.870 0.103 0.000 1.075 13 L CA 2.061 56.952 54.840 0.086 0.000 0.752 13 L CB -0.829 41.273 42.059 0.072 0.000 0.891 13 L HN 0.831 nan 8.230 nan 0.000 0.432 14 Y N 0.769 121.083 120.300 0.023 0.000 2.128 14 Y HA -0.325 4.225 4.550 0.001 0.000 0.284 14 Y C 2.793 178.705 175.900 0.019 0.000 1.154 14 Y CA 1.852 59.961 58.100 0.015 0.000 1.149 14 Y CB -0.138 38.325 38.460 0.006 0.000 0.976 14 Y HN 0.172 nan 8.280 nan 0.000 0.505 15 Q N -0.153 119.798 119.800 0.252 0.000 2.124 15 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 15 Q C 2.281 178.375 176.000 0.156 0.000 0.977 15 Q CA 1.833 57.748 55.803 0.187 0.000 0.850 15 Q CB -0.205 28.652 28.738 0.198 0.000 0.901 15 Q HN 0.535 nan 8.270 nan 0.000 0.429 16 L N 0.385 121.703 121.223 0.158 0.000 2.046 16 L HA -0.207 4.135 4.340 0.002 0.000 0.208 16 L C 2.428 179.385 176.870 0.146 0.000 1.077 16 L CA 1.300 56.262 54.840 0.204 0.000 0.747 16 L CB -0.428 41.694 42.059 0.105 0.000 0.896 16 L HN 0.294 nan 8.230 nan 0.000 0.432 17 E N 0.529 120.718 120.200 -0.018 0.000 2.204 17 E HA -0.270 4.081 4.350 0.002 0.000 0.195 17 E C 1.939 178.438 176.600 -0.167 0.000 0.990 17 E CA 0.912 57.252 56.400 -0.101 0.000 0.821 17 E CB -0.100 29.489 29.700 -0.185 0.000 0.750 17 E HN 0.451 nan 8.360 nan 0.000 0.477 18 N N -0.634 117.908 118.700 -0.264 0.000 2.258 18 N HA -0.205 4.536 4.740 0.002 0.000 0.187 18 N C 0.912 176.191 175.510 -0.385 0.000 1.012 18 N CA 0.973 53.795 53.050 -0.379 0.000 0.870 18 N CB -0.033 38.159 38.487 -0.491 0.000 0.977 18 N HN 0.280 nan 8.380 nan 0.000 0.434 19 Y N 0.528 120.792 120.300 -0.060 0.000 2.511 19 Y HA 0.188 4.738 4.550 0.001 0.000 0.279 19 Y C 1.262 177.140 175.900 -0.037 0.000 1.157 19 Y CA -0.479 57.598 58.100 -0.038 0.000 1.300 19 Y CB -0.220 38.225 38.460 -0.026 0.000 1.052 19 Y HN 0.064 nan 8.280 nan 0.000 0.529 20 C N 1.682 121.016 119.300 0.057 0.000 2.700 20 C HA 0.061 4.522 4.460 0.002 0.000 0.397 20 C C 0.988 175.981 174.990 0.004 0.000 1.301 20 C CA -1.159 57.874 59.018 0.026 0.000 2.219 20 C CB -0.216 27.520 27.740 -0.007 0.000 2.699 20 C HN 0.395 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.703 118.700 0.006 0.000 1.763 21 N HA 0.000 4.741 4.740 0.002 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 21 N CB 0.000 38.487 38.487 0.000 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667