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 1rug_1_4 DATA FIRST_RESID 29 DATA SEQUENCE INYYKDAAST SSAGQSLSMD PSKFTEPVKD LMLKGAPALN 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 29 I HA 0.000 nan 4.170 nan 0.000 0.288 29 I C 0.000 175.762 176.117 -0.591 0.000 1.063 29 I CA 0.000 61.076 61.300 -0.374 0.000 1.566 29 I CB 0.000 37.740 38.000 -0.434 0.000 1.214 30 N N 5.529 124.003 118.700 -0.377 0.000 2.488 30 N HA 0.255 4.995 4.740 -0.000 0.000 0.274 30 N C -0.266 175.004 175.510 -0.399 0.000 1.111 30 N CA -0.394 52.468 53.050 -0.312 0.000 0.974 30 N CB 0.896 39.322 38.487 -0.101 0.000 1.089 30 N HN 0.479 nan 8.380 nan 0.000 0.465 31 Y N 0.707 120.893 120.300 -0.191 0.000 2.500 31 Y HA 0.136 4.686 4.550 -0.000 0.000 0.270 31 Y C -0.329 175.280 175.900 -0.484 0.000 1.134 31 Y CA 0.112 57.968 58.100 -0.406 0.000 1.293 31 Y CB 0.025 38.079 38.460 -0.678 0.000 1.063 31 Y HN 0.503 nan 8.280 nan 0.000 0.534 32 Y N -0.609 119.772 120.300 0.135 0.000 2.509 32 Y HA 0.354 4.904 4.550 -0.000 0.000 0.341 32 Y C 1.258 177.182 175.900 0.040 0.000 1.038 32 Y CA -2.001 56.148 58.100 0.082 0.000 1.089 32 Y CB 1.352 39.859 38.460 0.079 0.000 1.241 32 Y HN -0.338 nan 8.280 nan 0.000 0.468 33 K N 0.160 120.690 120.400 0.217 0.000 2.167 33 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 33 K C -0.507 176.145 176.600 0.086 0.000 1.052 33 K CA 0.762 57.117 56.287 0.114 0.000 0.956 33 K CB 0.158 32.712 32.500 0.090 0.000 0.735 33 K HN 0.718 nan 8.250 nan 0.000 0.451 34 D N -0.600 119.853 120.400 0.089 0.000 2.283 34 D HA 0.091 4.731 4.640 -0.000 0.000 0.248 34 D C 0.358 176.687 176.300 0.048 0.000 1.072 34 D CA 0.001 54.031 54.000 0.050 0.000 0.929 34 D CB 1.839 42.656 40.800 0.028 0.000 1.182 34 D HN 0.102 nan 8.370 nan 0.000 0.433 35 A N 1.384 124.222 122.820 0.030 0.000 2.119 35 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 35 A C 1.837 179.435 177.584 0.024 0.000 1.153 35 A CA 1.260 53.314 52.037 0.028 0.000 0.692 35 A CB -0.179 18.832 19.000 0.018 0.000 0.799 35 A HN 0.592 nan 8.150 nan 0.000 0.458 36 A N 0.176 123.005 122.820 0.014 0.000 2.209 36 A HA 0.079 4.399 4.320 -0.000 0.000 0.212 36 A C 2.139 179.726 177.584 0.004 0.000 1.158 36 A CA 1.528 53.568 52.037 0.004 0.000 0.742 36 A CB -0.547 18.448 19.000 -0.008 0.000 0.790 36 A HN 0.895 nan 8.150 nan 0.000 0.472 37 S N -0.392 115.319 115.700 0.019 0.000 2.556 37 S HA 0.063 4.533 4.470 -0.000 0.000 0.216 37 S C 0.941 175.588 174.600 0.078 0.000 0.970 37 S CA 0.495 58.702 58.200 0.012 0.000 0.912 37 S CB -0.943 62.223 63.200 -0.056 0.000 0.790 37 S HN 0.582 nan 8.310 nan 0.000 0.504 38 T N 1.191 115.788 114.554 0.071 0.000 2.828 38 T HA 0.545 4.895 4.350 -0.000 0.000 0.290 38 T C 0.556 175.290 174.700 0.056 0.000 1.019 38 T CA -0.210 61.934 62.100 0.074 0.000 1.031 38 T CB 1.029 69.924 68.868 0.044 0.000 1.001 38 T HN 0.396 nan 8.240 nan 0.000 0.531 39 S N 0.998 116.731 115.700 0.054 0.000 2.640 39 S HA 0.402 4.872 4.470 -0.000 0.000 0.262 39 S C 0.609 175.227 174.600 0.029 0.000 1.232 39 S CA -0.951 57.276 58.200 0.045 0.000 0.988 39 S CB 0.103 63.332 63.200 0.049 0.000 1.034 39 S HN 0.803 nan 8.310 nan 0.000 0.569 40 S N -0.187 115.528 115.700 0.024 0.000 2.569 40 S HA 0.320 4.790 4.470 -0.000 0.000 0.274 40 S C 1.439 176.048 174.600 0.015 0.000 1.353 40 S CA -0.022 58.188 58.200 0.018 0.000 1.023 40 S CB 0.159 63.368 63.200 0.016 0.000 0.876 40 S HN 0.916 nan 8.310 nan 0.000 0.540 41 A N 2.273 125.101 122.820 0.012 0.000 2.119 41 A HA 0.437 4.757 4.320 -0.000 0.000 0.217 41 A C 1.136 178.725 177.584 0.009 0.000 1.153 41 A CA 0.895 52.938 52.037 0.011 0.000 0.692 41 A CB -1.185 17.821 19.000 0.010 0.000 0.799 41 A HN 1.832 nan 8.150 nan 0.000 0.458 42 G N -0.867 107.939 108.800 0.009 0.000 2.785 42 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.686 42 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.686 42 G C -0.454 174.451 174.900 0.008 0.000 1.155 42 G CA -0.113 44.991 45.100 0.008 0.000 0.760 42 G HN 0.991 nan 8.290 nan 0.000 0.624 43 Q N 1.842 121.647 119.800 0.008 0.000 2.294 43 Q HA 0.557 4.897 4.340 -0.000 0.000 0.257 43 Q C 1.642 177.648 176.000 0.010 0.000 0.955 43 Q CA 0.376 56.185 55.803 0.010 0.000 0.936 43 Q CB 1.099 29.842 28.738 0.009 0.000 1.188 43 Q HN 0.964 nan 8.270 nan 0.000 0.420 44 S N 4.161 119.869 115.700 0.013 0.000 2.408 44 S HA -0.279 4.191 4.470 -0.000 0.000 0.241 44 S C 1.291 175.899 174.600 0.013 0.000 1.080 44 S CA 1.934 60.143 58.200 0.015 0.000 1.109 44 S CB -0.640 62.572 63.200 0.020 0.000 0.966 44 S HN 0.955 nan 8.310 nan 0.000 0.449 45 L N 0.286 121.518 121.223 0.014 0.000 3.781 45 L HA -0.244 4.096 4.340 -0.000 0.000 0.426 45 L C 0.829 177.707 176.870 0.014 0.000 1.197 45 L CA 0.918 55.766 54.840 0.013 0.000 0.907 45 L CB -1.462 40.603 42.059 0.010 0.000 1.812 45 L HN 0.288 nan 8.230 nan 0.000 0.956 46 S N -0.238 115.473 115.700 0.019 0.000 2.432 46 S HA 0.379 4.849 4.470 -0.000 0.000 0.203 46 S C 0.622 175.236 174.600 0.023 0.000 0.987 46 S CA 0.519 58.730 58.200 0.019 0.000 0.908 46 S CB 0.102 63.314 63.200 0.021 0.000 0.883 46 S HN 0.505 nan 8.310 nan 0.000 0.577 47 M N 2.102 121.723 119.600 0.035 0.000 4.005 47 M HA -0.169 4.311 4.480 -0.000 0.000 0.157 47 M C -1.473 174.849 176.300 0.036 0.000 1.526 47 M CA 0.374 55.699 55.300 0.042 0.000 1.084 47 M CB -1.049 31.570 32.600 0.031 0.000 1.343 47 M HN 0.463 nan 8.290 nan 0.000 0.240 48 D N 5.447 125.874 120.400 0.045 0.000 2.337 48 D HA 0.484 5.124 4.640 -0.000 0.000 0.238 48 D C -1.805 174.509 176.300 0.024 0.000 1.331 48 D CA -0.975 53.036 54.000 0.018 0.000 0.967 48 D CB 1.234 42.024 40.800 -0.017 0.000 1.382 48 D HN 0.169 nan 8.370 nan 0.000 0.549 49 P HA -0.026 nan 4.420 nan 0.000 0.233 49 P C 0.987 178.305 177.300 0.030 0.000 1.167 49 P CA 0.355 63.537 63.100 0.136 0.000 0.770 49 P CB 0.202 31.982 31.700 0.134 0.000 0.837 50 S N 1.454 117.131 115.700 -0.038 0.000 2.419 50 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 50 S C 1.654 176.157 174.600 -0.162 0.000 1.016 50 S CA 1.141 59.301 58.200 -0.065 0.000 0.974 50 S CB -0.863 62.303 63.200 -0.057 0.000 0.786 50 S HN 0.383 nan 8.310 nan 0.000 0.492 51 K N 0.854 121.047 120.400 -0.345 0.000 2.209 51 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 51 K C 1.212 177.510 176.600 -0.502 0.000 1.048 51 K CA 1.307 57.291 56.287 -0.505 0.000 0.940 51 K CB -0.487 31.576 32.500 -0.730 0.000 0.729 51 K HN 0.412 nan 8.250 nan 0.000 0.451 52 F N 1.206 121.156 119.950 0.000 0.000 2.383 52 F HA 0.034 4.561 4.527 -0.000 0.000 0.287 52 F C 2.682 178.482 175.800 0.000 0.000 1.069 52 F CA 0.960 58.961 58.000 0.000 0.000 1.402 52 F CB -0.922 38.078 39.000 0.000 0.000 1.116 52 F HN 0.089 nan 8.300 nan 0.000 0.549 53 T N -2.614 112.026 114.554 0.143 0.000 3.054 53 T HA 0.118 4.468 4.350 -0.000 0.000 0.259 53 T C 0.697 175.422 174.700 0.042 0.000 1.092 53 T CA 0.592 62.745 62.100 0.088 0.000 1.121 53 T CB -0.139 68.776 68.868 0.078 0.000 0.912 53 T HN 0.216 nan 8.240 nan 0.000 0.489 54 E N 1.772 121.980 120.200 0.014 0.000 4.139 54 E HA 0.223 4.573 4.350 -0.000 0.000 0.227 54 E C -2.554 174.035 176.600 -0.018 0.000 1.187 54 E CA -1.202 55.197 56.400 -0.001 0.000 1.324 54 E CB 1.424 31.120 29.700 -0.006 0.000 1.207 54 E HN 0.308 nan 8.360 nan 0.000 0.422 55 P HA 0.016 nan 4.420 nan 0.000 0.243 55 P C 0.161 177.453 177.300 -0.014 0.000 1.668 55 P CA 0.037 63.121 63.100 -0.025 0.000 0.898 55 P CB -0.374 31.315 31.700 -0.018 0.000 1.637 56 V N -2.175 117.733 119.914 -0.010 0.000 2.785 56 V HA 0.302 4.422 4.120 -0.000 0.000 0.300 56 V C 1.714 177.802 176.094 -0.010 0.000 1.062 56 V CA -0.539 61.757 62.300 -0.006 0.000 1.029 56 V CB 1.687 33.509 31.823 -0.002 0.000 1.024 56 V HN -0.067 nan 8.190 nan 0.000 0.477 57 K N 1.277 121.672 120.400 -0.008 0.000 2.007 57 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 57 K C 0.387 176.982 176.600 -0.008 0.000 1.047 57 K CA 1.330 57.612 56.287 -0.009 0.000 0.937 57 K CB 0.074 32.570 32.500 -0.007 0.000 0.718 57 K HN 0.923 nan 8.250 nan 0.000 0.438 58 D N 2.038 122.434 120.400 -0.006 0.000 2.274 58 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 58 D C -0.372 175.925 176.300 -0.005 0.000 1.104 58 D CA -0.434 53.563 54.000 -0.006 0.000 0.840 58 D CB 1.557 42.355 40.800 -0.004 0.000 1.100 58 D HN 0.137 nan 8.370 nan 0.000 0.477 59 L N 1.879 123.098 121.223 -0.007 0.000 2.578 59 L HA -0.009 4.331 4.340 -0.000 0.000 0.279 59 L C -0.360 176.507 176.870 -0.004 0.000 1.227 59 L CA 0.638 55.474 54.840 -0.007 0.000 0.900 59 L CB 0.099 42.154 42.059 -0.007 0.000 1.144 59 L HN 0.323 nan 8.230 nan 0.000 0.496 60 M N 5.657 125.255 119.600 -0.003 0.000 2.149 60 M HA 0.315 4.795 4.480 -0.000 0.000 0.342 60 M C -1.112 175.187 176.300 -0.001 0.000 1.068 60 M CA -0.769 54.530 55.300 -0.001 0.000 0.991 60 M CB 1.515 34.115 32.600 0.000 0.000 1.596 60 M HN 0.418 nan 8.290 nan 0.000 0.439 61 L N 4.551 125.774 121.223 -0.001 0.000 2.275 61 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 61 L C 0.276 177.147 176.870 0.001 0.000 1.046 61 L CA -0.031 54.809 54.840 -0.000 0.000 0.805 61 L CB 1.120 43.178 42.059 -0.001 0.000 1.193 61 L HN 0.517 nan 8.230 nan 0.000 0.426 62 K N 2.903 123.304 120.400 0.001 0.000 2.430 62 K HA 0.263 4.583 4.320 -0.000 0.000 0.280 62 K C 0.858 177.459 176.600 0.002 0.000 1.063 62 K CA 1.138 57.427 56.287 0.002 0.000 1.071 62 K CB -0.006 32.495 32.500 0.003 0.000 0.899 62 K HN 0.870 nan 8.250 nan 0.000 0.473 63 G N 2.521 111.323 108.800 0.002 0.000 2.436 63 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.204 63 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.204 63 G C 0.033 174.934 174.900 0.001 0.000 1.026 63 G CA -0.044 45.057 45.100 0.002 0.000 0.658 63 G HN 0.902 nan 8.290 nan 0.000 0.499 64 A N 1.813 124.634 122.820 0.001 0.000 2.351 64 A HA 0.701 5.021 4.320 -0.000 0.000 0.257 64 A C -1.628 175.956 177.584 0.001 0.000 1.087 64 A CA -0.458 51.580 52.037 0.001 0.000 0.798 64 A CB -0.176 18.824 19.000 0.000 0.000 1.033 64 A HN 0.297 nan 8.150 nan 0.000 0.488 65 P HA 0.183 nan 4.420 nan 0.000 0.265 65 P C 0.734 178.034 177.300 0.001 0.000 1.193 65 P CA 0.625 63.725 63.100 0.001 0.000 0.765 65 P CB 0.696 32.397 31.700 0.001 0.000 0.823 66 A N 4.029 126.850 122.820 0.002 0.000 1.858 66 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 66 A C 0.821 178.405 177.584 0.002 0.000 1.190 66 A CA 1.307 53.346 52.037 0.002 0.000 0.617 66 A CB -0.822 18.180 19.000 0.003 0.000 0.827 66 A HN 0.551 nan 8.150 nan 0.000 0.443 67 L N 0.982 122.206 121.223 0.002 0.000 2.349 67 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 67 L C -0.842 176.029 176.870 0.001 0.000 0.996 67 L CA -0.996 53.845 54.840 0.001 0.000 0.825 67 L CB 1.712 43.772 42.059 0.002 0.000 1.243 67 L HN 0.355 nan 8.230 nan 0.000 0.412 68 N N 0.000 118.700 118.700 0.001 0.000 1.763 68 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 68 N CA 0.000 53.050 53.050 0.000 0.000 0.885 68 N CB 0.000 38.487 38.487 0.000 0.000 1.341 68 N HN 0.000 nan 8.380 nan 0.000 0.667