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 1eci_1_B DATA FIRST_RESID 1 DATA SEQUENCE WSTIVKLTIc PTLKSMAKKC EGSIATMIKK KcDK 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 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 1 W C 0.000 176.519 176.519 -0.000 0.000 1.175 1 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 1 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 2 S N 1.047 116.718 115.700 -0.047 0.000 2.652 2 S HA 0.118 4.674 4.470 0.143 0.000 0.267 2 S C 0.611 175.166 174.600 -0.074 0.000 1.201 2 S CA -0.640 57.585 58.200 0.043 0.000 0.996 2 S CB 0.966 64.224 63.200 0.097 0.000 1.054 2 S HN -0.347 7.501 8.310 -0.771 0.000 0.561 3 T N 1.842 116.378 114.554 -0.030 0.000 2.755 3 T HA 0.002 4.318 4.350 -0.056 0.000 0.251 3 T C 1.531 176.188 174.700 -0.072 0.000 1.044 3 T CA 2.699 64.771 62.100 -0.046 0.000 1.154 3 T CB 0.087 68.945 68.868 -0.017 0.000 0.866 3 T HN 0.170 8.416 8.240 0.011 0.000 0.416 4 I N 0.049 120.590 120.570 -0.047 0.000 2.188 4 I HA -0.200 3.939 4.170 -0.053 0.000 0.237 4 I C 1.719 177.787 176.117 -0.081 0.000 1.073 4 I CA 2.488 63.759 61.300 -0.049 0.000 1.359 4 I CB -0.232 37.759 38.000 -0.015 0.000 1.083 4 I HN -0.244 7.954 8.210 -0.021 0.000 0.412 5 V N -0.258 119.623 119.914 -0.055 0.000 2.324 5 V HA -0.517 3.597 4.120 -0.009 0.000 0.250 5 V C 1.413 177.345 176.094 -0.269 0.000 1.060 5 V CA 4.584 66.857 62.300 -0.045 0.000 1.042 5 V CB -0.515 31.400 31.823 0.153 0.000 0.650 5 V HN -0.605 7.577 8.190 -0.013 0.000 0.450 6 K N -0.227 119.856 120.400 -0.528 0.000 1.987 6 K HA -0.343 3.087 4.320 -1.483 0.000 0.216 6 K C 1.929 178.253 176.600 -0.459 0.000 1.051 6 K CA 3.539 59.333 56.287 -0.822 0.000 0.942 6 K CB -0.445 31.679 32.500 -0.628 0.000 0.722 6 K HN -0.061 7.940 8.250 -0.399 0.009 0.444 7 L N -5.863 115.195 121.223 -0.275 0.000 2.127 7 L HA -0.200 4.037 4.340 -0.172 0.000 0.211 7 L C 1.606 178.396 176.870 -0.135 0.000 1.089 7 L CA 2.315 57.052 54.840 -0.173 0.000 0.757 7 L CB -0.320 41.669 42.059 -0.117 0.000 0.899 7 L HN -0.454 7.626 8.230 -0.250 0.000 0.434 8 T N -1.300 113.178 114.554 -0.126 0.000 2.668 8 T HA -0.229 4.087 4.350 -0.056 0.000 0.262 8 T C 1.423 176.084 174.700 -0.065 0.000 1.045 8 T CA 3.804 65.860 62.100 -0.073 0.000 1.152 8 T CB 0.340 69.183 68.868 -0.043 0.000 0.864 8 T HN -0.591 7.439 8.240 -0.150 0.121 0.419 9 I N 0.910 121.430 120.570 -0.083 0.000 2.333 9 I HA -0.256 3.916 4.170 0.004 0.000 0.246 9 I C 0.919 177.004 176.117 -0.054 0.000 1.106 9 I CA 1.459 62.741 61.300 -0.031 0.000 1.411 9 I CB 0.061 38.095 38.000 0.056 0.000 1.082 9 I HN -0.470 7.661 8.210 -0.132 0.000 0.420 10 c N 0.533 119.047 118.600 -0.143 0.000 2.375 10 c HA -0.228 4.288 4.570 -0.090 0.000 0.274 10 c C -0.332 173.723 174.090 -0.058 0.000 1.190 10 c CA 5.129 61.386 56.329 -0.121 0.000 1.775 10 c CB -3.241 39.157 42.510 -0.187 0.000 2.067 10 c HN -0.069 8.020 8.230 -0.235 0.000 0.463 11 P HA -0.304 4.097 4.420 -0.031 0.000 0.216 11 P C 1.776 179.067 177.300 -0.015 0.000 1.153 11 P CA 3.247 66.328 63.100 -0.032 0.000 0.858 11 P CB -0.800 30.881 31.700 -0.033 0.000 0.789 12 T N 1.140 115.688 114.554 -0.010 0.000 2.708 12 T HA -0.286 4.066 4.350 0.003 0.000 0.266 12 T C 2.146 176.854 174.700 0.013 0.000 1.037 12 T CA 4.661 66.764 62.100 0.004 0.000 1.146 12 T CB -0.564 68.311 68.868 0.012 0.000 0.865 12 T HN -0.584 7.646 8.240 -0.017 0.000 0.435 13 L N 0.173 121.407 121.223 0.019 0.000 2.079 13 L HA -0.424 3.941 4.340 0.043 0.000 0.210 13 L C 2.152 179.036 176.870 0.023 0.000 1.081 13 L CA 3.247 58.107 54.840 0.035 0.000 0.752 13 L CB -0.869 41.224 42.059 0.056 0.000 0.896 13 L HN -0.205 7.958 8.230 0.012 0.074 0.433 14 K N -1.238 119.168 120.400 0.009 0.000 2.026 14 K HA -0.357 3.969 4.320 0.010 0.000 0.208 14 K C 2.517 179.121 176.600 0.007 0.000 1.048 14 K CA 2.622 58.913 56.287 0.006 0.000 0.929 14 K CB -0.588 31.910 32.500 -0.004 0.000 0.713 14 K HN -0.062 8.174 8.250 0.001 0.015 0.439 15 S N -0.563 115.140 115.700 0.005 0.000 2.370 15 S HA -0.327 4.145 4.470 0.004 0.000 0.226 15 S C 2.033 176.639 174.600 0.009 0.000 1.033 15 S CA 3.312 61.516 58.200 0.006 0.000 1.011 15 S CB -0.296 62.907 63.200 0.005 0.000 0.852 15 S HN -0.609 7.703 8.310 0.004 0.000 0.457 16 M N 1.315 120.923 119.600 0.014 0.000 2.117 16 M HA -0.351 4.138 4.480 0.014 0.000 0.262 16 M C 1.473 177.782 176.300 0.016 0.000 1.065 16 M CA 3.129 58.439 55.300 0.016 0.000 1.114 16 M CB 0.061 32.675 32.600 0.023 0.000 1.361 16 M HN -0.503 7.721 8.290 0.015 0.075 0.408 17 A N -1.637 121.193 122.820 0.017 0.000 1.986 17 A HA -0.291 4.040 4.320 0.019 0.000 0.220 17 A C 2.199 179.791 177.584 0.012 0.000 1.171 17 A CA 2.818 54.865 52.037 0.017 0.000 0.640 17 A CB -0.888 18.122 19.000 0.017 0.000 0.811 17 A HN -0.105 7.963 8.150 0.018 0.093 0.451 18 K N -2.468 117.938 120.400 0.010 0.000 2.127 18 K HA -0.279 4.045 4.320 0.006 0.000 0.208 18 K C 1.049 177.654 176.600 0.007 0.000 1.047 18 K CA 2.140 58.431 56.287 0.007 0.000 0.927 18 K CB 0.052 32.555 32.500 0.006 0.000 0.716 18 K HN -0.658 7.568 8.250 0.010 0.030 0.450 19 K N -0.824 119.581 120.400 0.008 0.000 3.029 19 K HA 0.168 4.492 4.320 0.007 0.000 0.169 19 K C -1.280 175.325 176.600 0.009 0.000 1.090 19 K CA -0.601 55.691 56.287 0.007 0.000 0.883 19 K CB -0.333 32.170 32.500 0.006 0.000 1.080 19 K HN -0.603 7.637 8.250 0.009 0.016 0.613 20 C N 1.631 120.937 119.300 0.010 0.000 2.345 20 C HA 0.236 4.702 4.460 0.010 0.000 0.370 20 C C 0.026 175.022 174.990 0.009 0.000 1.209 20 C CA -1.480 57.544 59.018 0.011 0.000 2.133 20 C CB 0.357 28.105 27.740 0.014 0.000 2.293 20 C HN -0.126 8.110 8.230 0.010 0.000 0.544 21 E N 1.025 121.230 120.200 0.008 0.000 2.318 21 E HA 0.107 4.461 4.350 0.006 0.000 0.265 21 E C 1.216 177.820 176.600 0.007 0.000 1.069 21 E CA 0.017 56.421 56.400 0.007 0.000 0.893 21 E CB 0.593 30.297 29.700 0.006 0.000 1.076 21 E HN 0.200 8.566 8.360 0.009 0.000 0.414 22 G N 3.353 112.156 108.800 0.006 0.000 3.581 22 G HA2 -0.390 3.573 3.960 0.005 0.000 0.336 22 G HA3 -0.390 3.574 3.960 0.005 0.000 0.336 22 G C 0.202 175.106 174.900 0.007 0.000 1.259 22 G CA 1.661 46.765 45.100 0.006 0.000 1.001 22 G HN 0.382 8.675 8.290 0.005 0.000 0.662 23 S N 1.744 117.449 115.700 0.008 0.000 2.586 23 S HA 0.109 4.585 4.470 0.009 0.000 0.218 23 S C -0.152 174.455 174.600 0.012 0.000 0.761 23 S CA -0.201 58.005 58.200 0.009 0.000 0.999 23 S CB -0.342 62.863 63.200 0.008 0.000 1.634 23 S HN -0.241 8.074 8.310 0.008 0.000 0.482 24 I N 3.063 123.640 120.570 0.013 0.000 2.394 24 I HA -0.254 3.926 4.170 0.017 0.000 0.251 24 I C 1.001 177.131 176.117 0.022 0.000 1.136 24 I CA 1.083 62.393 61.300 0.017 0.000 1.425 24 I CB -0.875 37.135 38.000 0.016 0.000 1.079 24 I HN -0.223 7.994 8.210 0.011 0.000 0.425 25 A N -0.743 122.089 122.820 0.019 0.000 1.927 25 A HA -0.376 3.957 4.320 0.022 0.000 0.220 25 A C 1.653 179.250 177.584 0.021 0.000 1.185 25 A CA 3.142 55.191 52.037 0.019 0.000 0.639 25 A CB -1.319 17.690 19.000 0.014 0.000 0.820 25 A HN 0.431 8.571 8.150 0.016 0.020 0.451 26 T N 0.521 115.086 114.554 0.019 0.000 2.684 26 T HA -0.391 3.969 4.350 0.017 0.000 0.267 26 T C 1.909 176.625 174.700 0.027 0.000 1.036 26 T CA 4.518 66.629 62.100 0.019 0.000 1.148 26 T CB -0.381 68.497 68.868 0.016 0.000 0.863 26 T HN -0.574 7.664 8.240 0.017 0.012 0.436 27 M N 0.481 120.098 119.600 0.030 0.000 2.108 27 M HA -0.305 4.198 4.480 0.038 0.000 0.261 27 M C 1.919 178.254 176.300 0.058 0.000 1.066 27 M CA 3.242 58.565 55.300 0.039 0.000 1.107 27 M CB -0.842 31.778 32.600 0.034 0.000 1.356 27 M HN -0.823 7.404 8.290 0.025 0.079 0.406 28 I N -0.907 119.698 120.570 0.057 0.000 2.091 28 I HA -0.544 3.689 4.170 0.105 0.000 0.239 28 I C 2.012 178.166 176.117 0.061 0.000 1.061 28 I CA 3.166 64.510 61.300 0.072 0.000 1.317 28 I CB -1.680 36.352 38.000 0.053 0.000 1.031 28 I HN -0.147 8.090 8.210 0.045 0.000 0.401 29 K N -0.965 119.458 120.400 0.038 0.000 2.097 29 K HA -0.454 3.875 4.320 0.015 0.000 0.206 29 K C 1.994 178.611 176.600 0.029 0.000 1.049 29 K CA 3.374 59.675 56.287 0.024 0.000 0.933 29 K CB -0.151 32.358 32.500 0.016 0.000 0.717 29 K HN -0.467 7.804 8.250 0.034 0.000 0.442 30 K N -2.153 118.271 120.400 0.040 0.000 2.009 30 K HA -0.272 4.067 4.320 0.031 0.000 0.210 30 K C 2.118 178.754 176.600 0.060 0.000 1.049 30 K CA 2.158 58.471 56.287 0.043 0.000 0.929 30 K CB -0.470 32.056 32.500 0.044 0.000 0.714 30 K HN -0.435 7.737 8.250 0.041 0.103 0.440 31 K N -3.133 117.324 120.400 0.096 0.000 2.002 31 K HA -0.104 4.310 4.320 0.156 0.000 0.209 31 K C 1.261 177.908 176.600 0.079 0.000 1.048 31 K CA 1.381 57.761 56.287 0.155 0.000 0.930 31 K CB 0.050 32.733 32.500 0.304 0.000 0.714 31 K HN -0.614 7.695 8.250 0.099 0.000 0.438 32 c N -3.050 115.568 118.600 0.030 0.000 2.769 32 c HA -0.225 4.260 4.570 -0.142 0.000 0.296 32 c C -1.338 172.725 174.090 -0.045 0.000 1.538 32 c CA 1.300 57.593 56.329 -0.060 0.000 2.178 32 c CB 0.272 42.748 42.510 -0.057 0.000 2.077 32 c HN -0.200 8.067 8.230 0.062 0.000 0.648 33 D N -2.579 117.782 120.400 -0.065 0.000 2.652 33 D HA 0.097 4.719 4.640 -0.030 0.000 0.285 33 D C -2.376 173.898 176.300 -0.044 0.000 1.173 33 D CA -1.483 52.489 54.000 -0.046 0.000 0.981 33 D CB 2.815 43.583 40.800 -0.053 0.000 1.440 33 D HN -0.213 8.103 8.370 -0.091 0.000 0.485 34 K N 0.000 120.380 120.400 -0.033 0.000 2.780 34 K HA 0.000 4.300 4.320 -0.034 0.000 0.191 34 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 34 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 34 K HN 0.000 8.233 8.250 -0.029 0.000 0.543