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 2dwf_1_A DATA FIRST_RESID 1 DATA SEQUENCE cWLcRALIKR IQAMIPKGGR MLPQLVcRLV LRcS 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 4.380 4.570 -0.316 0.000 0.325 1 c C 0.000 173.893 174.090 -0.329 0.000 1.270 1 c CA 0.000 56.015 56.329 -0.523 0.000 1.963 1 c CB 0.000 42.282 42.510 -0.379 0.000 2.134 2 W N -3.998 117.302 121.300 -0.000 0.000 0.946 2 W HA 0.312 4.972 4.660 -0.000 0.000 0.183 2 W C -1.620 174.899 176.519 -0.000 0.000 0.724 2 W CA -1.056 56.289 57.345 -0.000 0.000 1.066 2 W CB -1.611 27.849 29.460 -0.000 0.000 0.789 2 W HN -0.319 7.680 8.180 -0.303 0.000 0.380 3 L N 0.019 121.396 121.223 0.257 0.000 2.592 3 L HA 0.043 4.511 4.340 0.214 0.000 0.227 3 L C 1.631 178.563 176.870 0.105 0.000 1.127 3 L CA 0.510 55.459 54.840 0.182 0.000 0.884 3 L CB -0.874 41.261 42.059 0.126 0.000 1.065 3 L HN -0.404 7.904 8.230 0.129 0.000 0.457 4 c N 2.170 120.827 118.600 0.094 0.000 2.458 4 c HA -0.417 4.179 4.570 0.044 0.000 0.284 4 c C 2.166 176.288 174.090 0.053 0.000 1.191 4 c CA 4.177 60.542 56.329 0.060 0.000 1.781 4 c CB -1.113 41.430 42.510 0.055 0.000 1.996 4 c HN 0.117 8.341 8.230 0.116 0.075 0.431 5 R N -1.635 118.898 120.500 0.056 0.000 2.246 5 R HA -0.513 3.846 4.340 0.032 0.000 0.266 5 R C 2.281 178.601 176.300 0.034 0.000 1.163 5 R CA 3.524 59.648 56.100 0.040 0.000 0.992 5 R CB -0.705 29.618 30.300 0.037 0.000 0.895 5 R HN 0.471 8.782 8.270 0.067 0.000 0.465 6 A N -1.847 120.998 122.820 0.042 0.000 1.845 6 A HA -0.145 4.191 4.320 0.027 0.000 0.215 6 A C 2.144 179.745 177.584 0.028 0.000 1.195 6 A CA 2.747 54.805 52.037 0.035 0.000 0.616 6 A CB -0.753 18.275 19.000 0.045 0.000 0.832 6 A HN -0.558 7.595 8.150 0.057 0.032 0.443 7 L N -3.166 118.075 121.223 0.030 0.000 2.217 7 L HA -0.089 4.262 4.340 0.020 0.000 0.211 7 L C 1.912 178.793 176.870 0.018 0.000 1.107 7 L CA 2.579 57.432 54.840 0.022 0.000 0.783 7 L CB -1.135 40.937 42.059 0.021 0.000 0.919 7 L HN -0.394 7.858 8.230 0.037 0.000 0.442 8 I N -4.236 116.346 120.570 0.020 0.000 2.614 8 I HA -0.319 3.860 4.170 0.014 0.000 0.258 8 I C 1.612 177.738 176.117 0.014 0.000 1.189 8 I CA 2.838 64.148 61.300 0.017 0.000 1.462 8 I CB -0.766 37.245 38.000 0.019 0.000 1.092 8 I HN 0.099 8.303 8.210 0.025 0.021 0.442 9 K N 0.299 120.708 120.400 0.015 0.000 2.186 9 K HA -0.152 4.174 4.320 0.011 0.000 0.202 9 K C 1.923 178.529 176.600 0.010 0.000 1.052 9 K CA 2.613 58.907 56.287 0.012 0.000 0.965 9 K CB -0.163 32.345 32.500 0.012 0.000 0.746 9 K HN -0.542 7.567 8.250 0.018 0.152 0.457 10 R N -1.652 118.855 120.500 0.012 0.000 2.235 10 R HA -0.187 4.159 4.340 0.009 0.000 0.213 10 R C 2.511 178.816 176.300 0.008 0.000 1.059 10 R CA 2.121 58.227 56.100 0.010 0.000 0.997 10 R CB -0.599 29.708 30.300 0.011 0.000 0.884 10 R HN -0.542 7.628 8.270 0.014 0.109 0.462 11 I N -0.002 120.573 120.570 0.009 0.000 2.703 11 I HA -0.139 4.035 4.170 0.007 0.000 0.259 11 I C 1.486 177.607 176.117 0.007 0.000 1.151 11 I CA 1.074 62.378 61.300 0.007 0.000 1.470 11 I CB -0.990 37.015 38.000 0.008 0.000 1.112 11 I HN -0.498 7.550 8.210 0.010 0.168 0.437 12 Q N 0.563 120.368 119.800 0.007 0.000 2.029 12 Q HA -0.383 3.961 4.340 0.006 0.000 0.209 12 Q C 2.874 178.877 176.000 0.005 0.000 0.999 12 Q CA 2.846 58.652 55.803 0.006 0.000 0.857 12 Q CB -0.962 27.780 28.738 0.007 0.000 0.926 12 Q HN -0.583 7.577 8.270 0.008 0.115 0.415 13 A N -2.090 120.733 122.820 0.005 0.000 1.968 13 A HA -0.184 4.138 4.320 0.004 0.000 0.217 13 A C 1.276 178.863 177.584 0.004 0.000 1.169 13 A CA 2.131 54.171 52.037 0.004 0.000 0.638 13 A CB -0.510 18.492 19.000 0.004 0.000 0.812 13 A HN -0.566 7.587 8.150 0.006 0.000 0.446 14 M N -2.475 117.128 119.600 0.005 0.000 2.192 14 M HA -0.280 4.203 4.480 0.004 0.000 0.259 14 M C 0.135 176.438 176.300 0.004 0.000 1.071 14 M CA 2.326 57.629 55.300 0.004 0.000 1.082 14 M CB 0.447 33.050 32.600 0.005 0.000 1.373 14 M HN -0.748 7.468 8.290 0.005 0.077 0.408 15 I N -8.230 112.343 120.570 0.004 0.000 2.542 15 I HA 0.497 4.668 4.170 0.003 0.000 0.278 15 I C -2.159 173.960 176.117 0.003 0.000 1.069 15 I CA -3.469 57.833 61.300 0.003 0.000 1.100 15 I CB 1.338 39.340 38.000 0.003 0.000 1.204 15 I HN -0.575 7.499 8.210 0.004 0.138 0.470 16 P HA 0.030 4.452 4.420 0.003 0.000 0.216 16 P C 0.497 177.799 177.300 0.002 0.000 1.156 16 P CA 1.157 64.259 63.100 0.003 0.000 0.855 16 P CB 0.631 32.333 31.700 0.002 0.000 0.786 17 K N 0.482 120.884 120.400 0.002 0.000 3.129 17 K HA 0.193 4.514 4.320 0.002 0.000 0.224 17 K C -0.704 175.897 176.600 0.002 0.000 1.249 17 K CA -0.957 55.331 56.287 0.002 0.000 1.177 17 K CB -0.575 31.926 32.500 0.002 0.000 1.393 17 K HN -0.065 8.186 8.250 0.002 0.000 0.459 18 G N -1.133 107.668 108.800 0.002 0.000 2.441 18 G HA2 0.210 4.172 3.960 0.002 0.000 0.334 18 G HA3 0.210 4.172 3.960 0.003 0.000 0.334 18 G C -1.067 173.835 174.900 0.002 0.000 1.161 18 G CA -0.412 44.690 45.100 0.002 0.000 0.935 18 G HN -0.602 7.624 8.290 0.003 0.066 0.488 19 G N -0.652 108.149 108.800 0.002 0.000 2.711 19 G HA2 0.281 4.243 3.960 0.003 0.000 0.288 19 G HA3 0.281 4.243 3.960 0.002 0.000 0.288 19 G C -1.300 173.601 174.900 0.002 0.000 1.451 19 G CA 0.331 45.432 45.100 0.002 0.000 1.186 19 G HN -0.037 8.254 8.290 0.002 0.000 0.560 20 R N 1.208 121.709 120.500 0.002 0.000 4.231 20 R HA 0.035 4.376 4.340 0.002 0.000 0.030 20 R C -0.897 175.405 176.300 0.003 0.000 0.817 20 R CA 0.079 56.181 56.100 0.002 0.000 2.650 20 R CB 0.456 30.757 30.300 0.002 0.000 0.993 20 R HN 0.186 8.458 8.270 0.003 0.000 0.499 21 M N 0.530 120.132 119.600 0.003 0.000 2.895 21 M HA 0.264 4.746 4.480 0.004 0.000 0.271 21 M C -2.199 174.104 176.300 0.004 0.000 1.174 21 M CA -0.304 54.998 55.300 0.003 0.000 0.816 21 M CB 1.747 34.349 32.600 0.003 0.000 1.647 21 M HN -0.190 8.101 8.290 0.003 0.000 0.506 22 L N 0.385 121.610 121.223 0.004 0.000 2.250 22 L HA 0.610 4.953 4.340 0.005 0.000 0.252 22 L C -1.622 175.251 176.870 0.005 0.000 1.054 22 L CA -2.255 52.589 54.840 0.005 0.000 0.856 22 L CB 1.753 43.816 42.059 0.006 0.000 1.443 22 L HN 0.325 8.558 8.230 0.005 0.000 0.427 23 P HA 0.116 4.538 4.420 0.005 0.000 0.238 23 P C 0.279 177.584 177.300 0.008 0.000 1.183 23 P CA 1.118 64.222 63.100 0.006 0.000 0.813 23 P CB 0.613 32.317 31.700 0.006 0.000 0.944 24 Q N -2.262 117.544 119.800 0.010 0.000 2.389 24 Q HA -0.284 4.065 4.340 0.015 0.000 0.213 24 Q C 1.743 177.751 176.000 0.012 0.000 0.989 24 Q CA 2.814 58.625 55.803 0.013 0.000 0.891 24 Q CB -1.927 26.820 28.738 0.014 0.000 0.923 24 Q HN 0.419 8.694 8.270 0.009 0.000 0.455 25 L N -3.190 118.038 121.223 0.009 0.000 2.068 25 L HA -0.083 4.263 4.340 0.010 0.000 0.204 25 L C 1.809 178.684 176.870 0.007 0.000 1.076 25 L CA 2.636 57.481 54.840 0.009 0.000 0.753 25 L CB -1.106 40.957 42.059 0.007 0.000 0.910 25 L HN -0.405 7.765 8.230 0.008 0.065 0.439 26 V N -0.851 119.066 119.914 0.006 0.000 2.788 26 V HA -0.263 3.859 4.120 0.003 0.000 0.251 26 V C 1.955 178.051 176.094 0.003 0.000 1.068 26 V CA 3.162 65.464 62.300 0.003 0.000 1.090 26 V CB -1.276 30.548 31.823 0.002 0.000 0.710 26 V HN -0.261 7.845 8.190 0.006 0.087 0.467 27 c N 0.697 119.301 118.600 0.006 0.000 2.453 27 c HA -0.275 4.297 4.570 0.003 0.000 0.277 27 c C 1.635 175.731 174.090 0.011 0.000 1.262 27 c CA 3.623 59.957 56.329 0.007 0.000 1.718 27 c CB -1.366 41.151 42.510 0.012 0.000 2.031 27 c HN 1.049 9.144 8.230 0.007 0.139 0.480 28 R N 0.030 120.539 120.500 0.015 0.000 2.148 28 R HA -0.221 4.136 4.340 0.028 0.000 0.227 28 R C 2.787 179.096 176.300 0.016 0.000 1.103 28 R CA 3.031 59.144 56.100 0.021 0.000 0.983 28 R CB -0.293 30.021 30.300 0.023 0.000 0.874 28 R HN -0.240 7.921 8.270 0.014 0.117 0.451 29 L N -1.589 119.639 121.223 0.009 0.000 2.179 29 L HA -0.209 4.135 4.340 0.008 0.000 0.208 29 L C 0.874 177.744 176.870 -0.001 0.000 1.096 29 L CA 2.399 57.242 54.840 0.005 0.000 0.779 29 L CB 0.240 42.301 42.059 0.003 0.000 0.922 29 L HN -0.675 7.423 8.230 0.008 0.138 0.443 30 V N -3.297 116.615 119.914 -0.004 0.000 2.825 30 V HA -0.141 3.970 4.120 -0.015 0.000 0.246 30 V C 2.056 178.137 176.094 -0.022 0.000 1.068 30 V CA 2.574 64.866 62.300 -0.013 0.000 1.088 30 V CB 0.485 32.299 31.823 -0.014 0.000 0.733 30 V HN -0.172 7.829 8.190 -0.001 0.188 0.468 31 L N -2.098 119.116 121.223 -0.015 0.000 2.341 31 L HA -0.043 4.265 4.340 -0.053 0.000 0.214 31 L C 0.460 177.319 176.870 -0.019 0.000 1.115 31 L CA 0.972 55.796 54.840 -0.026 0.000 0.820 31 L CB 0.364 42.420 42.059 -0.006 0.000 0.944 31 L HN 0.339 8.448 8.230 -0.004 0.118 0.452 32 R N -1.241 119.262 120.500 0.005 0.000 2.200 32 R HA -0.272 4.099 4.340 0.051 0.000 0.234 32 R C -0.024 176.275 176.300 -0.000 0.000 1.127 32 R CA 0.823 56.937 56.100 0.022 0.000 0.989 32 R CB -0.479 29.836 30.300 0.025 0.000 0.869 32 R HN -0.681 7.562 8.270 0.006 0.031 0.459 33 c N -2.446 116.136 118.600 -0.029 0.000 2.401 33 c HA -0.229 4.323 4.570 -0.030 0.000 0.386 33 c C -0.440 173.613 174.090 -0.062 0.000 1.411 33 c CA 0.310 56.610 56.329 -0.047 0.000 1.575 33 c CB -0.495 41.974 42.510 -0.068 0.000 2.564 33 c HN -0.242 7.916 8.230 -0.028 0.055 0.580 34 S N 0.000 115.672 115.700 -0.046 0.000 2.498 34 S HA 0.000 4.421 4.470 -0.082 0.000 0.327 34 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 34 S CB 0.000 63.203 63.200 0.005 0.000 0.593 34 S HN 0.000 8.288 8.310 -0.036 0.000 0.517