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 1ie6_11_A DATA FIRST_RESID 1 DATA SEQUENCE GDcLPHLKRc KADNDccGKK cKRRGTNAEK RcR 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 D N 3.474 123.875 120.400 0.003 0.000 2.358 2 D HA 0.351 4.994 4.640 0.005 0.000 0.253 2 D C -1.130 175.173 176.300 0.005 0.000 1.288 2 D CA 0.076 54.079 54.000 0.004 0.000 0.950 2 D CB 0.462 41.264 40.800 0.003 0.000 1.197 2 D HN -0.101 8.270 8.370 0.002 0.000 0.550 3 c N -1.734 116.871 118.600 0.008 0.000 3.275 3 c HA 0.261 4.836 4.570 0.009 0.000 0.340 3 c C -2.021 172.078 174.090 0.015 0.000 1.366 3 c CA -2.218 54.117 56.329 0.010 0.000 1.227 3 c CB 1.887 44.403 42.510 0.009 0.000 1.512 3 c HN -0.148 8.087 8.230 0.008 0.000 0.461 4 L N 0.879 122.114 121.223 0.020 0.000 2.439 4 L HA 0.567 4.918 4.340 0.020 0.000 0.259 4 L C -1.186 175.707 176.870 0.039 0.000 1.129 4 L CA -2.083 52.771 54.840 0.024 0.000 0.803 4 L CB 0.418 42.491 42.059 0.023 0.000 1.161 4 L HN 0.770 8.898 8.230 0.019 0.113 0.462 5 P HA -0.068 4.389 4.420 0.062 0.000 0.271 5 P C -0.900 176.462 177.300 0.103 0.000 1.233 5 P CA -0.398 62.737 63.100 0.057 0.000 0.789 5 P CB 0.972 32.690 31.700 0.030 0.000 0.951 6 H N 0.761 119.831 119.070 -0.000 0.000 2.770 6 H HA -0.050 4.506 4.556 -0.000 0.000 0.315 6 H C -1.309 174.019 175.328 -0.000 0.000 1.127 6 H CA -0.320 55.728 56.048 -0.000 0.000 1.155 6 H CB -0.611 29.151 29.762 -0.000 0.000 1.397 6 H HN 0.384 8.772 8.280 0.180 0.000 0.538 7 L N -2.832 118.345 121.223 -0.077 0.000 3.914 7 L HA 0.167 4.508 4.340 -0.201 -0.122 0.382 7 L C -1.794 175.042 176.870 -0.057 0.000 1.274 7 L CA -0.366 54.390 54.840 -0.139 0.000 1.211 7 L CB 0.917 42.882 42.059 -0.156 0.000 1.447 7 L HN -0.943 7.173 8.230 0.004 0.116 0.610 8 K N -0.062 120.327 120.400 -0.019 0.000 2.316 8 K HA 0.186 4.497 4.320 -0.016 0.000 0.251 8 K C -0.435 176.165 176.600 0.001 0.000 0.934 8 K CA -1.523 54.759 56.287 -0.008 0.000 0.802 8 K CB 2.730 35.230 32.500 0.000 0.000 1.171 8 K HN -0.998 7.252 8.250 0.000 0.000 0.426 9 R N 4.158 124.657 120.500 -0.001 0.000 2.500 9 R HA -0.257 4.327 4.340 0.003 -0.241 0.281 9 R C 0.128 176.433 176.300 0.009 0.000 0.953 9 R CA 1.450 57.552 56.100 0.003 0.000 1.108 9 R CB -0.725 29.576 30.300 0.001 0.000 0.901 9 R HN 0.316 8.583 8.270 -0.005 0.000 0.410 10 c N 2.630 121.237 118.600 0.013 0.000 2.345 10 c HA 0.240 4.819 4.570 0.015 0.000 0.370 10 c C -1.163 172.933 174.090 0.011 0.000 1.209 10 c CA -2.546 53.792 56.329 0.015 0.000 2.133 10 c CB 3.063 45.586 42.510 0.022 0.000 2.293 10 c HN -0.206 7.929 8.230 0.013 0.104 0.544 11 K N -0.249 120.157 120.400 0.010 0.000 2.348 11 K HA 0.052 4.376 4.320 0.006 0.000 0.194 11 K C -0.915 175.689 176.600 0.007 0.000 1.052 11 K CA 1.171 57.462 56.287 0.007 0.000 1.004 11 K CB 0.587 33.091 32.500 0.006 0.000 0.873 11 K HN 0.363 8.620 8.250 0.011 0.000 0.523 12 A N -2.837 119.988 122.820 0.009 0.000 2.610 12 A HA 0.259 4.584 4.320 0.007 0.000 0.291 12 A C -1.572 176.018 177.584 0.010 0.000 1.086 12 A CA -1.485 50.556 52.037 0.008 0.000 0.677 12 A CB 3.266 22.269 19.000 0.006 0.000 1.278 12 A HN -0.840 7.317 8.150 0.010 0.000 0.414 13 D N -0.406 119.999 120.400 0.008 0.000 2.116 13 D HA -0.365 4.283 4.640 0.012 0.000 0.193 13 D C 0.734 177.038 176.300 0.008 0.000 0.998 13 D CA 3.488 57.493 54.000 0.009 0.000 0.836 13 D CB 0.193 40.996 40.800 0.006 0.000 0.951 13 D HN 0.434 8.808 8.370 0.007 0.000 0.449 14 N N -1.702 117.001 118.700 0.005 0.000 3.052 14 N HA -0.058 4.682 4.740 0.001 0.000 0.302 14 N C -1.259 174.254 175.510 0.005 0.000 1.332 14 N CA -0.025 53.027 53.050 0.003 0.000 1.129 14 N CB -0.437 38.050 38.487 0.001 0.000 1.436 14 N HN -0.093 8.290 8.380 0.004 0.000 0.536 15 D N -1.226 119.180 120.400 0.009 0.000 2.469 15 D HA 0.185 4.830 4.640 0.008 0.000 0.240 15 D C -0.434 175.876 176.300 0.016 0.000 1.087 15 D CA 0.826 54.833 54.000 0.011 0.000 0.876 15 D CB 2.386 43.193 40.800 0.012 0.000 1.160 15 D HN -0.521 7.778 8.370 0.012 0.077 0.497 16 c N -1.258 117.355 118.600 0.022 0.000 2.553 16 c HA 0.071 4.799 4.570 0.038 -0.135 0.345 16 c C 1.997 176.100 174.090 0.021 0.000 1.369 16 c CA 1.257 57.606 56.329 0.033 0.000 2.447 16 c CB 0.061 42.604 42.510 0.054 0.000 2.358 16 c HN -0.373 7.870 8.230 0.021 0.000 0.676 17 c N 0.607 119.223 118.600 0.027 0.000 2.500 17 c HA -0.101 4.472 4.570 0.005 0.000 0.273 17 c C 1.244 175.321 174.090 -0.021 0.000 1.428 17 c CA 2.285 58.619 56.329 0.008 0.000 1.766 17 c CB -1.691 40.832 42.510 0.021 0.000 1.817 17 c HN 0.913 9.108 8.230 0.050 0.065 0.543 18 G N -2.653 106.124 108.800 -0.038 0.000 2.986 18 G HA2 -0.040 3.858 3.960 -0.104 0.000 0.213 18 G HA3 -0.040 3.812 3.960 -0.181 0.000 0.213 18 G C -0.769 174.096 174.900 -0.058 0.000 1.156 18 G CA -0.122 44.918 45.100 -0.100 0.000 0.763 18 G HN -0.074 8.155 8.290 -0.006 0.058 0.547 19 K N -3.455 116.930 120.400 -0.025 0.000 3.193 19 K HA -0.499 3.818 4.320 -0.005 0.000 0.294 19 K C -1.672 174.920 176.600 -0.013 0.000 1.185 19 K CA 1.201 57.479 56.287 -0.014 0.000 0.866 19 K CB -0.851 31.638 32.500 -0.018 0.000 1.227 19 K HN -0.548 7.512 8.250 -0.013 0.182 0.467 20 K N -1.128 119.264 120.400 -0.014 0.000 2.752 20 K HA 0.156 4.475 4.320 -0.001 0.000 0.199 20 K C -1.430 175.186 176.600 0.027 0.000 1.069 20 K CA -1.318 54.966 56.287 -0.004 0.000 1.033 20 K CB 0.838 33.320 32.500 -0.029 0.000 1.229 20 K HN -0.414 7.765 8.250 -0.018 0.060 0.572 21 c N 2.833 121.452 118.600 0.032 0.000 2.641 21 c HA -0.101 4.512 4.570 0.073 0.000 0.318 21 c C -0.800 173.315 174.090 0.041 0.000 1.490 21 c CA -0.379 55.978 56.329 0.047 0.000 2.260 21 c CB 0.673 43.203 42.510 0.032 0.000 2.103 21 c HN 0.154 8.397 8.230 0.021 0.000 0.641 22 K N 1.426 121.849 120.400 0.037 0.000 2.652 22 K HA 0.236 4.570 4.320 0.025 0.000 0.249 22 K C -1.732 174.878 176.600 0.018 0.000 0.986 22 K CA -0.754 55.550 56.287 0.028 0.000 0.867 22 K CB 2.703 35.225 32.500 0.037 0.000 1.201 22 K HN 0.378 8.553 8.250 0.037 0.096 0.450 23 R N 3.359 123.867 120.500 0.014 0.000 2.604 23 R HA 0.207 4.553 4.340 0.009 0.000 0.287 23 R C -0.035 176.270 176.300 0.008 0.000 0.970 23 R CA -0.417 55.688 56.100 0.009 0.000 0.946 23 R CB 1.794 32.099 30.300 0.008 0.000 1.127 23 R HN 0.374 8.653 8.270 0.014 0.000 0.473 24 R N 5.026 125.529 120.500 0.006 0.000 4.902 24 R HA -0.066 4.278 4.340 0.005 0.000 0.201 24 R C -0.785 175.518 176.300 0.004 0.000 2.020 24 R CA -0.010 56.093 56.100 0.005 0.000 1.674 24 R CB -1.412 28.890 30.300 0.003 0.000 1.349 24 R HN 0.535 8.808 8.270 0.005 0.000 0.813 25 G N -0.051 108.752 108.800 0.005 0.000 2.312 25 G HA2 -0.089 3.873 3.960 0.004 0.000 0.279 25 G HA3 -0.089 3.873 3.960 0.004 0.000 0.279 25 G C -1.372 173.531 174.900 0.004 0.000 2.698 25 G CA 0.195 45.298 45.100 0.004 0.000 0.764 25 G HN -0.273 7.924 8.290 0.006 0.097 0.465 26 T N 3.917 118.473 114.554 0.004 0.000 3.703 26 T HA -0.583 3.769 4.350 0.004 0.000 0.363 26 T C -0.968 173.735 174.700 0.005 0.000 0.761 26 T CA 1.161 63.264 62.100 0.004 0.000 1.855 26 T CB -1.062 67.808 68.868 0.003 0.000 1.827 26 T HN 0.237 8.480 8.240 0.004 0.000 0.732 27 N N -2.836 115.868 118.700 0.007 0.000 5.240 27 N HA -0.513 4.324 4.740 0.010 -0.091 0.362 27 N C -1.483 174.032 175.510 0.007 0.000 1.162 27 N CA 2.043 55.098 53.050 0.008 0.000 2.721 27 N CB 0.361 38.853 38.487 0.008 0.000 0.515 27 N HN -0.485 7.878 8.380 0.007 0.022 0.779 28 A N -2.466 120.359 122.820 0.008 0.000 3.538 28 A HA -0.026 4.298 4.320 0.006 0.000 0.158 28 A C -2.956 174.632 177.584 0.008 0.000 1.305 28 A CA 1.134 53.175 52.037 0.007 0.000 1.242 28 A CB 1.286 20.289 19.000 0.005 0.000 0.928 28 A HN 0.381 8.537 8.150 0.010 0.000 0.434 29 E N -0.886 119.319 120.200 0.008 0.000 2.675 29 E HA 0.203 4.560 4.350 0.011 0.000 0.388 29 E C -1.928 174.677 176.600 0.008 0.000 1.064 29 E CA 0.040 56.445 56.400 0.009 0.000 0.749 29 E CB 0.672 30.376 29.700 0.007 0.000 1.534 29 E HN -0.118 8.246 8.360 0.008 0.000 0.388 30 K N 2.059 122.465 120.400 0.010 0.000 2.557 30 K HA 0.191 4.514 4.320 0.006 0.000 0.246 30 K C -0.954 175.651 176.600 0.008 0.000 1.206 30 K CA 0.125 56.417 56.287 0.008 0.000 0.820 30 K CB 2.387 34.891 32.500 0.008 0.000 1.588 30 K HN -0.264 7.994 8.250 0.013 0.000 0.409 31 R N -3.836 116.671 120.500 0.012 0.000 2.698 31 R HA 0.375 4.840 4.340 0.009 -0.120 0.275 31 R C -1.585 174.733 176.300 0.030 0.000 1.001 31 R CA -1.399 54.707 56.100 0.010 0.000 0.896 31 R CB 3.937 34.233 30.300 -0.006 0.000 1.218 31 R HN -0.557 7.722 8.270 0.015 0.000 0.462 32 c N 3.586 122.212 118.600 0.044 0.000 2.638 32 c HA -0.102 4.538 4.570 0.117 0.000 0.410 32 c C -0.716 173.484 174.090 0.183 0.000 1.404 32 c CA 1.702 58.105 56.329 0.123 0.000 1.651 32 c CB -2.715 39.878 42.510 0.137 0.000 2.495 32 c HN 0.201 8.447 8.230 0.027 0.000 0.606 33 R N 0.000 120.663 120.500 0.272 0.000 2.786 33 R HA 0.000 4.487 4.340 0.245 0.000 0.208 33 R CA 0.000 56.314 56.100 0.356 0.000 0.921 33 R CB 0.000 30.378 30.300 0.129 0.000 0.687 33 R HN 0.000 8.390 8.270 0.200 0.000 0.535