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 2jwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGETcTLGTc YTQGcTcSWP IcKRNGLPV 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 c HA 0.000 4.566 4.570 -0.006 0.000 0.325 1 c C 0.000 174.075 174.090 -0.024 0.000 1.270 1 c CA 0.000 56.321 56.329 -0.014 0.000 1.963 1 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 2 G N 1.589 110.367 108.800 -0.037 0.000 2.417 2 G HA2 -0.366 3.564 3.960 -0.050 0.000 0.233 2 G HA3 -0.366 3.570 3.960 -0.040 0.000 0.233 2 G C -0.495 174.362 174.900 -0.071 0.000 1.103 2 G CA 0.600 45.671 45.100 -0.048 0.000 0.647 2 G HN 0.478 8.745 8.290 -0.039 0.000 0.512 3 E N 1.851 122.009 120.200 -0.070 0.000 2.391 3 E HA 0.042 4.319 4.350 -0.123 0.000 0.255 3 E C -1.236 175.287 176.600 -0.128 0.000 1.187 3 E CA -0.225 56.111 56.400 -0.105 0.000 0.941 3 E CB 0.591 30.236 29.700 -0.092 0.000 1.010 3 E HN -0.515 7.715 8.360 -0.048 0.101 0.458 4 T N -3.654 110.794 114.554 -0.177 0.000 2.906 4 T HA 0.295 4.570 4.350 -0.191 -0.040 0.295 4 T C -0.305 174.278 174.700 -0.195 0.000 1.061 4 T CA -1.510 60.464 62.100 -0.209 0.000 1.000 4 T CB 2.881 71.592 68.868 -0.261 0.000 1.103 4 T HN 0.070 8.184 8.240 -0.210 0.000 0.486 5 c N 1.211 119.704 118.600 -0.179 0.000 2.429 5 c HA 0.609 5.269 4.570 -0.040 -0.115 0.310 5 c C 0.967 175.042 174.090 -0.025 0.000 1.446 5 c CA -2.326 53.971 56.329 -0.052 0.000 1.747 5 c CB -0.535 42.006 42.510 0.051 0.000 2.865 5 c HN 0.758 8.745 8.230 -0.234 0.102 0.554 6 T N 3.438 117.885 114.554 -0.178 0.000 2.802 6 T HA -0.388 3.673 4.350 -0.483 0.000 0.269 6 T C 1.520 176.464 174.700 0.407 0.000 1.062 6 T CA 4.248 66.322 62.100 -0.044 0.000 1.133 6 T CB -0.486 68.329 68.868 -0.088 0.000 0.852 6 T HN 0.302 8.339 8.240 -0.228 0.066 0.485 7 L N -3.269 118.086 121.223 0.220 0.000 2.249 7 L HA 0.032 4.496 4.340 0.207 0.000 0.207 7 L C 0.603 177.602 176.870 0.214 0.000 1.090 7 L CA 0.859 55.818 54.840 0.200 0.000 0.802 7 L CB 0.251 42.387 42.059 0.128 0.000 0.947 7 L HN -0.053 8.210 8.230 0.113 0.035 0.453 8 G N -3.873 105.069 108.800 0.236 0.000 2.234 8 G HA2 -0.154 4.013 3.960 0.295 0.000 0.153 8 G HA3 -0.154 3.902 3.960 0.159 0.000 0.153 8 G C -1.183 173.804 174.900 0.146 0.000 1.013 8 G CA -0.384 44.842 45.100 0.211 0.000 0.712 8 G HN -0.038 8.247 8.290 0.218 0.136 0.491 9 T N -1.016 113.622 114.554 0.140 0.000 2.916 9 T HA 0.302 4.720 4.350 0.114 0.000 0.292 9 T C -2.060 172.730 174.700 0.150 0.000 1.064 9 T CA -1.850 60.333 62.100 0.138 0.000 1.011 9 T CB 3.055 72.014 68.868 0.151 0.000 1.152 9 T HN -0.773 7.553 8.240 0.143 0.000 0.510 10 c N 0.579 119.279 118.600 0.167 0.000 2.563 10 c HA 0.339 4.995 4.570 0.143 0.000 0.314 10 c C -0.085 174.193 174.090 0.313 0.000 1.199 10 c CA -0.588 55.849 56.329 0.180 0.000 1.564 10 c CB 1.721 44.289 42.510 0.096 0.000 2.173 10 c HN 0.380 8.694 8.230 0.141 0.000 0.485 11 Y N 1.479 121.779 120.300 -0.000 0.000 2.503 11 Y HA 0.071 4.623 4.550 0.002 0.000 0.278 11 Y C 0.089 175.988 175.900 -0.002 0.000 1.111 11 Y CA -0.010 58.090 58.100 -0.001 0.000 1.270 11 Y CB 0.736 39.194 38.460 -0.004 0.000 1.063 11 Y HN 0.132 8.861 8.280 0.323 -0.255 0.548 12 T N 3.161 117.810 114.554 0.158 0.000 2.753 12 T HA 0.099 4.492 4.350 0.072 0.000 0.297 12 T C -1.121 173.612 174.700 0.055 0.000 0.981 12 T CA -0.393 61.757 62.100 0.082 0.000 0.956 12 T CB 0.504 69.408 68.868 0.060 0.000 0.936 12 T HN -0.452 8.340 8.240 0.156 -0.459 0.463 13 Q N 7.854 127.676 119.800 0.037 0.000 2.395 13 Q HA -0.378 3.979 4.340 0.029 0.000 0.271 13 Q C 1.292 177.305 176.000 0.022 0.000 1.026 13 Q CA 1.987 57.805 55.803 0.025 0.000 0.900 13 Q CB 0.481 29.228 28.738 0.014 0.000 1.266 13 Q HN 0.571 8.860 8.270 0.032 0.000 0.430 14 G N 3.218 112.030 108.800 0.020 0.000 2.253 14 G HA2 -0.386 3.582 3.960 0.015 0.000 0.251 14 G HA3 -0.386 3.582 3.960 0.014 0.000 0.251 14 G C -1.224 173.688 174.900 0.019 0.000 0.998 14 G CA -0.148 44.962 45.100 0.017 0.000 0.621 14 G HN 0.288 8.590 8.290 0.020 0.000 0.524 15 c N 1.512 120.126 118.600 0.024 0.000 2.319 15 c HA 0.314 4.967 4.570 0.018 -0.072 0.335 15 c C -0.020 174.087 174.090 0.029 0.000 1.274 15 c CA -0.632 55.710 56.329 0.023 0.000 1.806 15 c CB 0.280 42.803 42.510 0.021 0.000 2.329 15 c HN -0.417 7.736 8.230 0.028 0.094 0.524 16 T N 2.577 117.147 114.554 0.027 0.000 2.909 16 T HA 0.151 4.523 4.350 0.037 0.000 0.289 16 T C -0.847 173.877 174.700 0.040 0.000 1.005 16 T CA -1.534 60.587 62.100 0.034 0.000 1.084 16 T CB 1.546 70.433 68.868 0.030 0.000 0.975 16 T HN 0.823 8.986 8.240 0.022 0.089 0.509 17 c N 6.329 124.962 118.600 0.055 0.000 2.311 17 c HA 0.391 4.993 4.570 0.054 0.000 0.357 17 c C 0.569 174.714 174.090 0.091 0.000 1.086 17 c CA -0.911 55.462 56.329 0.073 0.000 1.486 17 c CB -2.151 40.416 42.510 0.096 0.000 1.974 17 c HN 0.563 8.827 8.230 0.056 0.000 0.508 18 S N 9.279 125.022 115.700 0.072 0.000 3.700 18 S HA 0.117 4.654 4.470 0.111 0.000 0.192 18 S C -1.493 173.186 174.600 0.132 0.000 1.430 18 S CA -1.759 56.496 58.200 0.092 0.000 0.999 18 S CB -1.476 61.756 63.200 0.053 0.000 1.411 18 S HN 0.065 8.399 8.310 0.040 0.000 0.491 19 W N 4.895 126.195 121.300 0.000 0.000 2.687 19 W HA -0.331 4.353 4.660 -0.005 -0.028 0.330 19 W C -0.753 175.763 176.519 -0.005 0.000 1.099 19 W CA 1.213 58.556 57.345 -0.003 0.000 1.337 19 W CB 0.706 30.165 29.460 -0.001 0.000 1.164 19 W HN -0.699 7.637 8.180 0.318 0.035 0.568 20 P HA 0.009 3.026 4.420 -2.337 0.000 0.231 20 P C -1.443 175.481 177.300 -0.625 0.000 1.168 20 P CA 0.899 63.115 63.100 -1.474 0.000 0.779 20 P CB 0.510 31.033 31.700 -1.961 0.000 0.844 21 I N -1.622 118.766 120.570 -0.303 0.000 2.797 21 I HA 0.028 4.063 4.170 -0.224 0.000 0.310 21 I C -1.106 174.955 176.117 -0.094 0.000 0.990 21 I CA -1.514 59.675 61.300 -0.186 0.000 1.228 21 I CB 1.768 39.688 38.000 -0.133 0.000 1.406 21 I HN -0.596 7.438 8.210 -0.207 0.052 0.534 22 c N 3.406 121.962 118.600 -0.073 0.000 2.295 22 c HA 0.407 5.187 4.570 -0.008 -0.215 0.331 22 c C -0.414 173.666 174.090 -0.018 0.000 1.280 22 c CA -0.631 55.682 56.329 -0.027 0.000 1.746 22 c CB -0.378 42.121 42.510 -0.019 0.000 2.328 22 c HN 0.068 8.245 8.230 -0.089 0.000 0.521 23 K N 3.372 123.771 120.400 -0.001 0.000 2.221 23 K HA 0.386 4.816 4.320 -0.006 -0.113 0.243 23 K C -1.700 174.905 176.600 0.008 0.000 0.968 23 K CA -1.358 54.930 56.287 0.001 0.000 0.846 23 K CB 3.825 36.328 32.500 0.006 0.000 1.141 23 K HN 0.475 8.731 8.250 0.010 0.000 0.434 24 R N 1.493 121.997 120.500 0.006 0.000 2.412 24 R HA 0.313 4.660 4.340 0.011 0.000 0.304 24 R C -0.842 175.462 176.300 0.008 0.000 1.066 24 R CA -0.551 55.554 56.100 0.008 0.000 0.923 24 R CB 1.286 31.590 30.300 0.006 0.000 1.156 24 R HN 0.622 8.817 8.270 0.003 0.076 0.513 25 N N 5.342 124.048 118.700 0.010 0.000 2.741 25 N HA -0.216 4.530 4.740 0.010 0.000 0.250 25 N C -0.139 175.376 175.510 0.008 0.000 1.115 25 N CA 1.463 54.519 53.050 0.009 0.000 0.724 25 N CB -0.622 37.870 38.487 0.007 0.000 1.090 25 N HN 1.001 9.388 8.380 0.012 0.000 0.558 26 G N -5.288 103.517 108.800 0.009 0.000 2.255 26 G HA2 -0.473 3.493 3.960 0.011 0.000 0.239 26 G HA3 -0.473 3.492 3.960 0.009 0.000 0.239 26 G C -1.915 172.988 174.900 0.005 0.000 1.083 26 G CA 0.471 45.576 45.100 0.009 0.000 0.826 26 G HN 0.335 8.607 8.290 0.010 0.024 0.493 27 L N -2.529 118.696 121.223 0.003 0.000 2.562 27 L HA 0.307 4.646 4.340 -0.001 0.000 0.266 27 L C -2.190 174.677 176.870 -0.004 0.000 0.949 27 L CA -3.294 51.546 54.840 -0.000 0.000 0.879 27 L CB 3.098 45.157 42.059 -0.000 0.000 1.278 27 L HN -0.380 7.878 8.230 0.004 -0.025 0.404 28 P HA 0.126 4.536 4.420 -0.018 0.000 0.228 28 P C -1.763 175.526 177.300 -0.017 0.000 1.748 28 P CA -0.736 62.355 63.100 -0.016 0.000 0.909 28 P CB -1.825 29.862 31.700 -0.021 0.000 1.882 29 V N 0.000 119.907 119.914 -0.012 0.000 0.000 29 V HA 0.000 4.061 4.120 -0.013 0.052 0.000 29 V CA 0.000 62.294 62.300 -0.010 0.000 0.000 29 V CB 0.000 31.820 31.823 -0.006 0.000 0.000 29 V HN 0.000 8.057 8.190 -0.008 0.128 0.000