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 2rm9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DLSXHXLRKX IEIEKQEKEK QQAENNKLLL DXI 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 D HA 0.000 4.657 4.640 0.029 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.018 54.000 0.029 0.000 0.868 1 D CB 0.000 40.812 40.800 0.019 0.000 0.688 2 L N -3.191 118.049 121.223 0.028 0.000 3.126 2 L HA 0.536 4.884 4.340 0.013 0.000 0.355 2 L C -1.113 175.772 176.870 0.026 0.000 1.288 2 L CA 0.024 54.875 54.840 0.018 0.000 0.852 2 L CB 1.176 43.239 42.059 0.007 0.000 1.193 2 L HN -0.231 8.020 8.230 0.035 0.000 0.565 8 R N -0.102 120.341 120.500 -0.094 0.000 2.167 8 R HA 0.066 4.360 4.340 -0.077 0.000 0.201 8 R C -0.125 176.100 176.300 -0.124 0.000 1.024 8 R CA 0.385 56.410 56.100 -0.125 0.000 1.053 8 R CB 0.947 31.120 30.300 -0.212 0.000 0.987 8 R HN -0.013 8.181 8.270 -0.126 0.000 0.493 12 E N 0.155 120.338 120.200 -0.028 0.000 3.663 12 E HA -0.542 3.795 4.350 -0.022 0.000 0.457 12 E C 1.985 178.573 176.600 -0.019 0.000 1.577 12 E CA 2.780 59.165 56.400 -0.025 0.000 1.373 12 E CB -0.351 29.329 29.700 -0.033 0.000 1.259 12 E HN -0.172 8.170 8.360 -0.029 0.000 0.343 13 I N 0.301 120.859 120.570 -0.020 0.000 2.094 13 I HA -0.514 3.648 4.170 -0.013 0.000 0.236 13 I C 2.026 178.136 176.117 -0.013 0.000 1.016 13 I CA 3.349 64.640 61.300 -0.015 0.000 1.294 13 I CB -1.199 36.792 38.000 -0.015 0.000 1.006 13 I HN 0.321 8.516 8.210 -0.024 0.000 0.397 14 E N -1.869 118.323 120.200 -0.013 0.000 2.164 14 E HA -0.523 3.822 4.350 -0.009 0.000 0.206 14 E C 2.793 179.388 176.600 -0.010 0.000 1.032 14 E CA 3.717 60.111 56.400 -0.010 0.000 0.832 14 E CB -0.648 29.045 29.700 -0.011 0.000 0.742 14 E HN -0.066 8.285 8.360 -0.015 0.000 0.460 15 K N -0.883 119.510 120.400 -0.011 0.000 1.984 15 K HA -0.259 4.056 4.320 -0.008 0.000 0.209 15 K C 2.333 178.928 176.600 -0.009 0.000 1.046 15 K CA 2.360 58.641 56.287 -0.010 0.000 0.934 15 K CB -0.353 32.140 32.500 -0.011 0.000 0.717 15 K HN -0.307 7.841 8.250 -0.013 0.095 0.438 16 Q N -1.923 117.871 119.800 -0.010 0.000 2.047 16 Q HA -0.384 3.951 4.340 -0.008 0.000 0.211 16 Q C 2.533 178.529 176.000 -0.007 0.000 1.005 16 Q CA 3.309 59.107 55.803 -0.008 0.000 0.866 16 Q CB -0.021 28.712 28.738 -0.009 0.000 0.938 16 Q HN 0.319 8.453 8.270 -0.011 0.129 0.414 17 E N -2.672 117.524 120.200 -0.007 0.000 2.031 17 E HA -0.241 4.106 4.350 -0.005 0.000 0.193 17 E C 1.408 178.005 176.600 -0.005 0.000 0.994 17 E CA 2.406 58.803 56.400 -0.006 0.000 0.800 17 E CB 0.466 30.162 29.700 -0.006 0.000 0.752 17 E HN 0.050 8.297 8.360 -0.008 0.108 0.447 18 K N -2.920 117.476 120.400 -0.006 0.000 3.015 18 K HA -0.088 4.229 4.320 -0.004 0.000 0.340 18 K C 1.494 178.091 176.600 -0.005 0.000 1.002 18 K CA 0.381 56.665 56.287 -0.005 0.000 1.190 18 K CB 0.763 33.260 32.500 -0.005 0.000 1.241 18 K HN -0.139 7.984 8.250 -0.006 0.123 0.507 19 E N -3.157 117.040 120.200 -0.004 0.000 4.153 19 E HA -0.552 3.795 4.350 -0.004 0.000 0.193 19 E C 1.515 178.113 176.600 -0.003 0.000 1.249 19 E CA 2.870 59.268 56.400 -0.004 0.000 2.292 19 E CB -1.831 27.866 29.700 -0.005 0.000 1.844 19 E HN 0.155 8.602 8.360 -0.004 -0.090 0.356 20 K N -2.232 118.166 120.400 -0.003 0.000 2.015 20 K HA -0.356 3.962 4.320 -0.003 0.000 0.220 20 K C 2.475 179.074 176.600 -0.003 0.000 1.055 20 K CA 2.505 58.791 56.287 -0.003 0.000 0.951 20 K CB -0.173 32.325 32.500 -0.003 0.000 0.725 20 K HN 0.133 8.346 8.250 -0.004 0.034 0.449 21 Q N -3.098 116.701 119.800 -0.003 0.000 2.050 21 Q HA -0.253 4.086 4.340 -0.002 0.000 0.202 21 Q C 1.041 177.039 176.000 -0.002 0.000 0.980 21 Q CA 2.470 58.272 55.803 -0.002 0.000 0.840 21 Q CB -0.475 28.262 28.738 -0.002 0.000 0.898 21 Q HN 0.136 8.404 8.270 -0.003 0.000 0.424 22 Q N -2.934 116.865 119.800 -0.003 0.000 2.839 22 Q HA -0.283 4.056 4.340 -0.002 0.000 0.229 22 Q C 0.913 176.911 176.000 -0.002 0.000 1.140 22 Q CA 1.366 57.168 55.803 -0.002 0.000 1.077 22 Q CB 0.363 29.100 28.738 -0.003 0.000 1.335 22 Q HN -0.597 7.618 8.270 -0.003 0.054 0.610 23 A N -1.838 120.981 122.820 -0.002 0.000 1.282 23 A HA -0.461 3.858 4.320 -0.002 0.000 0.226 23 A C 1.792 179.375 177.584 -0.002 0.000 0.465 23 A CA 2.632 54.668 52.037 -0.002 0.000 1.095 23 A CB -1.996 17.003 19.000 -0.002 0.000 1.470 23 A HN 0.455 8.604 8.150 -0.002 0.000 0.723 24 E N 0.760 120.959 120.200 -0.002 0.000 2.409 24 E HA -0.151 4.198 4.350 -0.001 0.000 0.198 24 E C 1.151 177.751 176.600 -0.001 0.000 1.024 24 E CA 1.570 57.969 56.400 -0.001 0.000 0.861 24 E CB -0.110 29.589 29.700 -0.001 0.000 0.788 24 E HN 0.286 8.601 8.360 -0.002 0.044 0.521 25 N N -3.711 114.988 118.700 -0.001 0.000 2.291 25 N HA 0.122 4.861 4.740 -0.001 0.000 0.244 25 N C -1.013 174.496 175.510 -0.001 0.000 1.216 25 N CA 0.452 53.501 53.050 -0.001 0.000 0.879 25 N CB 1.266 39.752 38.487 -0.002 0.000 1.167 25 N HN -0.498 7.789 8.380 -0.002 0.093 0.515 26 N N 0.122 118.821 118.700 -0.001 0.000 2.557 26 N HA 0.094 4.833 4.740 -0.001 0.000 0.217 26 N C 1.193 176.702 175.510 -0.001 0.000 1.062 26 N CA 1.309 54.358 53.050 -0.001 0.000 0.863 26 N CB 1.981 40.467 38.487 -0.001 0.000 1.390 26 N HN -0.082 8.131 8.380 -0.001 0.166 0.445 27 K N 2.096 122.496 120.400 -0.001 0.000 2.293 27 K HA -0.304 4.015 4.320 -0.001 0.000 0.204 27 K C 1.574 178.174 176.600 -0.001 0.000 1.045 27 K CA 3.141 59.427 56.287 -0.001 0.000 0.933 27 K CB -0.705 31.794 32.500 -0.001 0.000 0.736 27 K HN -0.429 7.820 8.250 -0.001 0.000 0.463 28 L N -3.493 117.729 121.223 -0.001 0.000 2.093 28 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 28 L C 2.069 178.939 176.870 -0.001 0.000 1.085 28 L CA 2.797 57.637 54.840 -0.001 0.000 0.755 28 L CB -0.419 41.639 42.059 -0.001 0.000 0.904 28 L HN -0.389 7.803 8.230 -0.001 0.037 0.435 29 L N -3.314 117.909 121.223 -0.001 0.000 2.179 29 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 29 L C 1.445 178.314 176.870 -0.001 0.000 1.096 29 L CA 2.696 57.535 54.840 -0.001 0.000 0.779 29 L CB -0.419 41.639 42.059 -0.001 0.000 0.922 29 L HN 0.028 8.132 8.230 -0.001 0.125 0.443 30 L N -1.533 119.689 121.223 -0.001 0.000 2.275 30 L HA -0.314 4.026 4.340 -0.001 0.000 0.215 30 L C 0.816 177.686 176.870 -0.001 0.000 1.119 30 L CA 2.271 57.111 54.840 -0.001 0.000 0.790 30 L CB -0.234 41.824 42.059 -0.001 0.000 0.919 30 L HN -0.128 7.990 8.230 -0.001 0.111 0.443 33 I N 0.000 120.570 120.570 -0.000 0.000 2.984 33 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 33 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 33 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 33 I HN 0.000 8.210 8.210 -0.001 0.000 0.494