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_E 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 3.976 3.960 0.027 0.000 0.244 1 G C 0.000 174.926 174.900 0.043 0.000 0.946 1 G CA 0.000 45.154 45.100 0.090 0.000 0.502 2 I N 0.026 120.509 120.570 -0.146 0.000 2.315 2 I HA -0.085 4.101 4.170 0.027 0.000 0.248 2 I C 2.481 178.479 176.117 -0.200 0.000 1.117 2 I CA 1.255 62.297 61.300 -0.430 0.000 1.404 2 I CB -0.027 37.427 38.000 -0.909 0.000 1.071 2 I HN 0.256 nan 8.210 nan 0.000 0.419 3 V N 0.894 120.730 119.914 -0.129 0.000 2.295 3 V HA -0.309 3.827 4.120 0.027 0.000 0.246 3 V C 2.410 178.480 176.094 -0.040 0.000 1.049 3 V CA 2.316 64.570 62.300 -0.076 0.000 1.024 3 V CB -0.751 31.038 31.823 -0.056 0.000 0.648 3 V HN 0.523 nan 8.190 nan 0.000 0.447 4 E N -0.205 119.982 120.200 -0.021 0.000 2.058 4 E HA -0.320 4.046 4.350 0.027 0.000 0.194 4 E C 2.322 178.929 176.600 0.011 0.000 0.997 4 E CA 1.893 58.294 56.400 0.001 0.000 0.801 4 E CB -0.133 29.575 29.700 0.014 0.000 0.746 4 E HN 0.667 nan 8.360 nan 0.000 0.450 5 Q N -0.880 118.934 119.800 0.024 0.000 2.172 5 Q HA -0.084 4.272 4.340 0.027 0.000 0.200 5 Q C 1.419 177.437 176.000 0.031 0.000 0.964 5 Q CA 1.354 57.187 55.803 0.050 0.000 0.855 5 Q CB 0.194 29.002 28.738 0.118 0.000 0.918 5 Q HN 0.375 nan 8.270 nan 0.000 0.444 6 C N -1.249 118.049 119.300 -0.003 0.000 3.183 6 C HA 0.326 4.802 4.460 0.027 0.000 0.285 6 C C 1.378 176.358 174.990 -0.016 0.000 1.313 6 C CA -0.577 58.434 59.018 -0.012 0.000 1.711 6 C CB -0.204 27.498 27.740 -0.064 0.000 2.135 6 C HN 0.576 nan 8.230 nan 0.000 0.651 7 C N -0.172 119.120 119.300 -0.014 0.000 3.491 7 C HA 0.201 4.677 4.460 0.027 0.000 0.298 7 C C 2.065 177.051 174.990 -0.007 0.000 1.424 7 C CA 0.412 59.419 59.018 -0.017 0.000 1.772 7 C CB -0.937 26.788 27.740 -0.025 0.000 2.447 7 C HN 0.697 nan 8.230 nan 0.000 0.670 8 T N -1.038 113.516 114.554 -0.001 0.000 3.125 8 T HA 0.122 4.488 4.350 0.027 0.000 0.252 8 T C 0.621 175.325 174.700 0.006 0.000 0.981 8 T CA 0.390 62.492 62.100 0.003 0.000 1.069 8 T CB 0.234 69.105 68.868 0.004 0.000 1.091 8 T HN 0.232 nan 8.240 nan 0.000 0.460 9 S N 1.342 117.049 115.700 0.011 0.000 2.541 9 S HA 0.569 5.055 4.470 0.027 0.000 0.283 9 S C -0.084 174.527 174.600 0.018 0.000 1.196 9 S CA -0.610 57.599 58.200 0.015 0.000 1.062 9 S CB 0.838 64.050 63.200 0.020 0.000 1.009 9 S HN 0.267 nan 8.310 nan 0.000 0.502 10 I N 1.851 122.432 120.570 0.019 0.000 2.618 10 I HA 0.056 4.242 4.170 0.027 0.000 0.284 10 I C -0.016 176.121 176.117 0.034 0.000 1.146 10 I CA -0.128 61.185 61.300 0.021 0.000 1.425 10 I CB 0.104 38.116 38.000 0.019 0.000 1.383 10 I HN 0.480 nan 8.210 nan 0.000 0.562 11 C N 5.718 125.041 119.300 0.039 0.000 2.369 11 C HA 0.317 4.793 4.460 0.027 0.000 0.358 11 C C 0.962 175.993 174.990 0.067 0.000 1.274 11 C CA -0.635 58.420 59.018 0.063 0.000 1.935 11 C CB 0.347 28.131 27.740 0.073 0.000 2.431 11 C HN 0.904 nan 8.230 nan 0.000 0.545 12 S N 3.834 119.587 115.700 0.088 0.000 2.600 12 S HA 0.249 4.735 4.470 0.027 0.000 0.265 12 S C 1.090 175.754 174.600 0.108 0.000 1.325 12 S CA -0.492 57.766 58.200 0.096 0.000 1.002 12 S CB 0.336 63.608 63.200 0.120 0.000 0.921 12 S HN 0.639 nan 8.310 nan 0.000 0.554 13 L N 0.045 121.328 121.223 0.101 0.000 2.079 13 L HA -0.111 4.246 4.340 0.027 0.000 0.210 13 L C 2.434 179.372 176.870 0.114 0.000 1.081 13 L CA 1.929 56.823 54.840 0.091 0.000 0.752 13 L CB -0.842 41.263 42.059 0.077 0.000 0.896 13 L HN 0.850 nan 8.230 nan 0.000 0.433 14 Y N 1.086 121.401 120.300 0.026 0.000 2.097 14 Y HA -0.331 4.240 4.550 0.034 0.000 0.282 14 Y C 2.805 178.720 175.900 0.026 0.000 1.152 14 Y CA 1.871 59.983 58.100 0.020 0.000 1.136 14 Y CB -0.276 38.191 38.460 0.012 0.000 0.975 14 Y HN 0.146 nan 8.280 nan 0.000 0.498 15 Q N -0.102 119.777 119.800 0.131 0.000 2.096 15 Q HA -0.212 4.144 4.340 0.027 0.000 0.204 15 Q C 2.319 178.359 176.000 0.066 0.000 0.982 15 Q CA 2.084 57.925 55.803 0.062 0.000 0.850 15 Q CB -0.293 28.530 28.738 0.142 0.000 0.901 15 Q HN 0.544 nan 8.270 nan 0.000 0.422 16 L N 0.297 121.587 121.223 0.112 0.000 2.131 16 L HA -0.195 4.161 4.340 0.027 0.000 0.210 16 L C 2.320 179.263 176.870 0.120 0.000 1.092 16 L CA 1.044 55.991 54.840 0.178 0.000 0.759 16 L CB -0.401 41.717 42.059 0.099 0.000 0.903 16 L HN 0.314 nan 8.230 nan 0.000 0.435 17 E N 0.490 120.679 120.200 -0.018 0.000 2.209 17 E HA -0.230 4.136 4.350 0.027 0.000 0.196 17 E C 1.692 178.210 176.600 -0.137 0.000 0.993 17 E CA 0.944 57.296 56.400 -0.081 0.000 0.819 17 E CB 0.137 29.748 29.700 -0.149 0.000 0.745 17 E HN 0.446 nan 8.360 nan 0.000 0.477 18 N N -0.382 118.184 118.700 -0.223 0.000 2.364 18 N HA -0.159 4.597 4.740 0.027 0.000 0.183 18 N C 0.604 175.892 175.510 -0.370 0.000 1.022 18 N CA 0.948 53.794 53.050 -0.341 0.000 0.883 18 N CB -0.145 38.066 38.487 -0.460 0.000 0.965 18 N HN 0.365 nan 8.380 nan 0.000 0.438 19 Y N -0.087 120.172 120.300 -0.067 0.000 2.482 19 Y HA 0.207 4.753 4.550 -0.007 0.000 0.270 19 Y C 1.035 176.912 175.900 -0.038 0.000 1.152 19 Y CA -0.694 57.380 58.100 -0.044 0.000 1.292 19 Y CB -0.084 38.356 38.460 -0.033 0.000 1.070 19 Y HN -0.100 nan 8.280 nan 0.000 0.528 20 C N 1.841 121.175 119.300 0.058 0.000 2.700 20 C HA 0.047 4.523 4.460 0.027 0.000 0.397 20 C C 0.985 175.978 174.990 0.006 0.000 1.301 20 C CA -1.102 57.932 59.018 0.027 0.000 2.219 20 C CB -0.275 27.465 27.740 0.001 0.000 2.699 20 C HN 0.405 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.704 118.700 0.007 0.000 1.763 21 N HA 0.000 4.756 4.740 0.027 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.488 38.487 0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667