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_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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.924 174.900 0.040 0.000 0.946 1 G CA 0.000 45.155 45.100 0.092 0.000 0.502 2 I N 0.057 120.521 120.570 -0.175 0.000 2.264 2 I HA -0.161 4.008 4.170 -0.002 0.000 0.248 2 I C 2.449 178.452 176.117 -0.189 0.000 1.111 2 I CA 1.632 62.660 61.300 -0.454 0.000 1.382 2 I CB -0.032 37.398 38.000 -0.950 0.000 1.060 2 I HN 0.260 nan 8.210 nan 0.000 0.418 3 V N 0.930 120.766 119.914 -0.130 0.000 2.307 3 V HA -0.267 3.852 4.120 -0.002 0.000 0.245 3 V C 2.352 178.424 176.094 -0.036 0.000 1.045 3 V CA 2.106 64.361 62.300 -0.076 0.000 1.024 3 V CB -0.715 31.072 31.823 -0.060 0.000 0.651 3 V HN 0.423 nan 8.190 nan 0.000 0.449 4 E N -0.089 120.101 120.200 -0.017 0.000 2.077 4 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 4 E C 2.203 178.813 176.600 0.018 0.000 0.989 4 E CA 1.431 57.834 56.400 0.005 0.000 0.800 4 E CB -0.301 29.409 29.700 0.016 0.000 0.746 4 E HN 0.655 nan 8.360 nan 0.000 0.452 5 Q N -0.888 118.933 119.800 0.035 0.000 2.123 5 Q HA -0.077 4.262 4.340 -0.002 0.000 0.199 5 Q C 0.950 176.975 176.000 0.042 0.000 0.966 5 Q CA 1.471 57.311 55.803 0.062 0.000 0.845 5 Q CB 0.147 28.966 28.738 0.136 0.000 0.907 5 Q HN 0.360 nan 8.270 nan 0.000 0.439 6 c N -1.478 117.130 118.600 0.013 0.000 3.491 6 c HA 0.311 4.880 4.570 -0.002 0.000 0.298 6 c C 1.767 175.850 174.090 -0.012 0.000 1.424 6 c CA -0.708 55.624 56.329 0.005 0.000 1.772 6 c CB -0.292 42.215 42.510 -0.006 0.000 2.447 6 c HN 0.591 nan 8.230 nan 0.000 0.670 7 C N 1.468 120.757 119.300 -0.017 0.000 2.780 7 C HA 0.050 4.509 4.460 -0.002 0.000 0.267 7 C C 2.596 177.581 174.990 -0.008 0.000 1.266 7 C CA 1.273 60.280 59.018 -0.017 0.000 1.709 7 C CB -1.348 26.377 27.740 -0.025 0.000 1.975 7 C HN 0.801 nan 8.230 nan 0.000 0.582 8 T N -1.730 112.822 114.554 -0.002 0.000 3.023 8 T HA 0.139 4.488 4.350 -0.002 0.000 0.249 8 T C 0.587 175.290 174.700 0.005 0.000 1.050 8 T CA 0.688 62.789 62.100 0.002 0.000 1.088 8 T CB -0.018 68.853 68.868 0.004 0.000 0.946 8 T HN 0.484 nan 8.240 nan 0.000 0.480 9 S N 0.236 115.941 115.700 0.008 0.000 2.588 9 S HA 0.676 5.145 4.470 -0.002 0.000 0.275 9 S C -0.853 173.755 174.600 0.013 0.000 1.130 9 S CA -1.203 57.004 58.200 0.011 0.000 0.855 9 S CB 1.039 64.248 63.200 0.015 0.000 1.116 9 S HN 0.294 nan 8.310 nan 0.000 0.472 10 I N 1.446 122.024 120.570 0.012 0.000 2.517 10 I HA 0.168 4.337 4.170 -0.002 0.000 0.285 10 I C -0.084 176.046 176.117 0.022 0.000 1.106 10 I CA -0.317 60.990 61.300 0.012 0.000 1.402 10 I CB -0.026 37.978 38.000 0.008 0.000 1.399 10 I HN 0.582 nan 8.210 nan 0.000 0.535 11 c N 5.568 124.183 118.600 0.026 0.000 2.388 11 c HA 0.330 4.899 4.570 -0.002 0.000 0.362 11 c C 1.020 175.128 174.090 0.029 0.000 1.266 11 c CA -0.684 55.671 56.329 0.043 0.000 2.028 11 c CB 0.429 42.980 42.510 0.068 0.000 2.440 11 c HN 0.892 nan 8.230 nan 0.000 0.547 12 S N 3.365 119.086 115.700 0.036 0.000 2.589 12 S HA 0.232 4.701 4.470 -0.002 0.000 0.265 12 S C 1.045 175.631 174.600 -0.023 0.000 1.342 12 S CA -0.458 57.744 58.200 0.003 0.000 1.005 12 S CB 0.297 63.523 63.200 0.043 0.000 0.909 12 S HN 0.642 nan 8.310 nan 0.000 0.555 13 L N 0.113 121.257 121.223 -0.131 0.000 2.079 13 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 13 L C 2.278 179.084 176.870 -0.108 0.000 1.081 13 L CA 1.544 56.288 54.840 -0.159 0.000 0.752 13 L CB -0.761 41.134 42.059 -0.273 0.000 0.896 13 L HN 0.723 nan 8.230 nan 0.000 0.433 14 Y N 0.185 120.498 120.300 0.021 0.000 2.181 14 Y HA -0.250 4.299 4.550 -0.001 0.000 0.288 14 Y C 2.780 178.687 175.900 0.012 0.000 1.146 14 Y CA 0.975 59.082 58.100 0.012 0.000 1.164 14 Y CB -0.767 37.697 38.460 0.006 0.000 0.982 14 Y HN 0.212 nan 8.280 nan 0.000 0.515 15 Q N -0.191 119.711 119.800 0.170 0.000 2.084 15 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 15 Q C 2.225 178.299 176.000 0.123 0.000 0.978 15 Q CA 1.537 57.409 55.803 0.115 0.000 0.844 15 Q CB -0.403 28.400 28.738 0.108 0.000 0.898 15 Q HN 0.478 nan 8.270 nan 0.000 0.426 16 L N 0.513 121.821 121.223 0.143 0.000 2.275 16 L HA -0.168 4.171 4.340 -0.002 0.000 0.215 16 L C 2.228 179.214 176.870 0.192 0.000 1.119 16 L CA 0.795 55.768 54.840 0.223 0.000 0.790 16 L CB -0.280 41.857 42.059 0.130 0.000 0.919 16 L HN 0.289 nan 8.230 nan 0.000 0.443 17 E N 0.644 120.904 120.200 0.101 0.000 2.265 17 E HA -0.221 4.129 4.350 -0.002 0.000 0.196 17 E C 1.559 178.156 176.600 -0.005 0.000 0.996 17 E CA 0.869 57.309 56.400 0.067 0.000 0.832 17 E CB 0.027 29.782 29.700 0.091 0.000 0.756 17 E HN 0.562 nan 8.360 nan 0.000 0.491 18 N N -0.895 117.739 118.700 -0.110 0.000 2.443 18 N HA -0.160 4.579 4.740 -0.002 0.000 0.184 18 N C 0.386 175.621 175.510 -0.459 0.000 1.037 18 N CA 0.826 53.684 53.050 -0.320 0.000 0.896 18 N CB 0.053 38.260 38.487 -0.467 0.000 0.959 18 N HN 0.263 nan 8.380 nan 0.000 0.442 19 Y N -0.495 119.815 120.300 0.017 0.000 2.458 19 Y HA 0.296 4.846 4.550 -0.001 0.000 0.256 19 Y C 0.645 176.551 175.900 0.010 0.000 1.159 19 Y CA -0.991 57.115 58.100 0.011 0.000 1.261 19 Y CB -0.298 38.167 38.460 0.009 0.000 1.119 19 Y HN -0.021 nan 8.280 nan 0.000 0.524 20 C N 1.748 121.105 119.300 0.094 0.000 2.656 20 C HA 0.106 4.565 4.460 -0.002 0.000 0.391 20 C C 0.999 176.015 174.990 0.043 0.000 1.300 20 C CA -0.945 58.111 59.018 0.065 0.000 2.302 20 C CB -0.121 27.645 27.740 0.044 0.000 2.655 20 C HN 0.411 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.722 118.700 0.037 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.066 53.050 0.026 0.000 0.885 21 N CB 0.000 38.501 38.487 0.024 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667