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 2rnd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEMGSKGVT AGKIASNVQK KLTRAQEKVL QKLY 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 A N 1.988 124.808 122.820 -0.000 0.000 2.271 2 A HA 0.338 4.658 4.320 -0.000 0.000 0.317 2 A C 0.039 177.623 177.584 -0.000 0.000 1.245 2 A CA -0.088 51.949 52.037 -0.000 0.000 0.857 2 A CB 0.822 19.822 19.000 -0.000 0.000 1.175 2 A HN -0.225 7.925 8.150 -0.000 0.000 0.512 3 E N 6.020 126.220 120.200 -0.000 0.000 2.325 3 E HA 0.117 4.467 4.350 -0.000 0.000 0.295 3 E C -0.439 176.161 176.600 -0.000 0.000 1.461 3 E CA -0.039 56.361 56.400 -0.000 0.000 1.698 3 E CB -1.544 28.156 29.700 -0.000 0.000 1.496 3 E HN 0.674 9.034 8.360 -0.000 0.000 0.474 4 M N -0.573 119.027 119.600 -0.000 0.000 2.338 4 M HA 0.274 4.753 4.480 -0.000 0.000 0.276 4 M C 1.257 177.557 176.300 -0.000 0.000 1.057 4 M CA 0.283 55.583 55.300 -0.000 0.000 1.079 4 M CB 1.097 33.697 32.600 -0.000 0.000 1.547 4 M HN -0.318 7.901 8.290 -0.000 0.070 0.549 5 G N 1.108 109.908 108.800 -0.000 0.000 2.442 5 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 5 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 5 G C -0.560 174.340 174.900 -0.000 0.000 1.141 5 G CA 0.664 45.764 45.100 -0.000 0.000 0.763 5 G HN 0.169 8.459 8.290 -0.000 0.000 0.554 6 S N -2.623 113.077 115.700 -0.000 0.000 3.416 6 S HA -0.191 4.279 4.470 -0.000 0.000 0.534 6 S C -0.891 173.709 174.600 -0.000 0.000 0.664 6 S CA 0.687 58.886 58.200 -0.000 0.000 1.377 6 S CB -0.558 62.642 63.200 -0.000 0.000 1.037 6 S HN -0.240 8.058 8.310 -0.000 0.013 0.845 7 K N 1.165 121.565 120.400 -0.000 0.000 2.478 7 K HA 0.103 4.423 4.320 -0.000 0.000 0.205 7 K C 0.178 176.778 176.600 0.000 0.000 1.033 7 K CA 0.006 56.293 56.287 -0.000 0.000 1.091 7 K CB 0.853 33.353 32.500 0.000 0.000 0.844 7 K HN -0.044 8.206 8.250 -0.000 0.000 0.507 8 G N -0.526 108.274 108.800 0.000 0.000 4.000 8 G HA2 0.002 3.962 3.960 0.000 0.000 0.260 8 G HA3 0.002 3.962 3.960 0.000 0.000 0.260 8 G C 0.392 175.292 174.900 0.000 0.000 1.047 8 G CA -0.105 44.995 45.100 0.000 0.000 0.860 8 G HN -0.251 7.975 8.290 -0.000 0.065 0.464 9 V N -1.768 118.146 119.914 -0.000 0.000 2.332 9 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 9 V C 0.761 176.855 176.094 0.000 0.000 1.055 9 V CA 2.832 65.132 62.300 -0.000 0.000 1.038 9 V CB -0.123 31.700 31.823 -0.000 0.000 0.651 9 V HN -0.171 8.019 8.190 -0.000 0.000 0.450 10 T N 2.755 117.309 114.554 0.000 0.000 2.896 10 T HA -0.133 4.217 4.350 0.000 0.000 0.263 10 T C 1.478 176.178 174.700 0.000 0.000 1.050 10 T CA 3.427 65.527 62.100 0.000 0.000 1.140 10 T CB -0.854 68.014 68.868 0.000 0.000 0.877 10 T HN -0.282 7.947 8.240 0.000 0.011 0.457 11 A N -0.408 122.412 122.820 0.000 0.000 2.070 11 A HA -0.018 4.303 4.320 0.000 0.000 0.220 11 A C 1.326 178.911 177.584 0.000 0.000 1.159 11 A CA 2.150 54.187 52.037 0.000 0.000 0.656 11 A CB -0.910 18.090 19.000 0.000 0.000 0.800 11 A HN -0.081 7.996 8.150 0.000 0.074 0.453 12 G N -4.270 104.530 108.800 0.000 0.000 2.939 12 G HA2 0.162 4.123 3.960 0.001 0.000 0.216 12 G HA3 0.162 4.123 3.960 0.000 0.000 0.216 12 G C 0.735 175.635 174.900 0.000 0.000 1.125 12 G CA 0.211 45.311 45.100 0.000 0.000 0.766 12 G HN -0.218 7.929 8.290 0.000 0.143 0.541 13 K N 3.157 123.557 120.400 0.000 0.000 2.063 13 K HA -0.221 4.099 4.320 0.000 0.000 0.208 13 K C 1.970 178.570 176.600 0.000 0.000 1.048 13 K CA 2.195 58.483 56.287 0.000 0.000 0.928 13 K CB -0.524 31.976 32.500 0.000 0.000 0.713 13 K HN -0.342 7.775 8.250 0.000 0.133 0.442 14 I N -4.717 115.854 120.570 0.001 0.000 2.264 14 I HA -0.378 3.793 4.170 0.001 0.000 0.248 14 I C 1.291 177.409 176.117 0.001 0.000 1.111 14 I CA 3.435 64.735 61.300 0.001 0.000 1.382 14 I CB -0.991 37.010 38.000 0.001 0.000 1.060 14 I HN -0.774 7.430 8.210 0.001 0.007 0.418 15 A N -0.459 122.362 122.820 0.001 0.000 1.897 15 A HA -0.275 4.046 4.320 0.001 0.000 0.215 15 A C 2.116 179.700 177.584 0.001 0.000 1.181 15 A CA 3.018 55.056 52.037 0.001 0.000 0.620 15 A CB -1.063 17.937 19.000 0.001 0.000 0.821 15 A HN -0.745 7.277 8.150 0.001 0.129 0.443 16 S N -2.430 113.270 115.700 0.001 0.000 2.442 16 S HA -0.350 4.121 4.470 0.001 0.000 0.236 16 S C 2.282 176.883 174.600 0.001 0.000 1.007 16 S CA 3.053 61.254 58.200 0.001 0.000 0.965 16 S CB -0.268 62.932 63.200 0.000 0.000 0.773 16 S HN 0.174 8.484 8.310 0.001 0.000 0.504 17 N N 0.893 119.593 118.700 0.001 0.000 2.171 17 N HA -0.154 4.586 4.740 0.001 0.000 0.184 17 N C 2.358 177.869 175.510 0.001 0.000 1.021 17 N CA 2.721 55.771 53.050 0.001 0.000 0.854 17 N CB -0.182 38.306 38.487 0.001 0.000 0.994 17 N HN -0.468 7.752 8.380 0.001 0.160 0.426 18 V N -1.868 118.047 119.914 0.002 0.000 2.548 18 V HA -0.210 3.912 4.120 0.002 0.000 0.249 18 V C 1.609 177.705 176.094 0.002 0.000 1.055 18 V CA 3.378 65.679 62.300 0.002 0.000 1.065 18 V CB -0.779 31.045 31.823 0.002 0.000 0.681 18 V HN -0.574 7.529 8.190 0.001 0.088 0.462 19 Q N -0.313 119.488 119.800 0.002 0.000 2.230 19 Q HA -0.274 4.068 4.340 0.003 0.000 0.202 19 Q C 1.992 177.994 176.000 0.002 0.000 0.963 19 Q CA 2.971 58.776 55.803 0.002 0.000 0.866 19 Q CB -0.084 28.655 28.738 0.002 0.000 0.931 19 Q HN 0.210 8.461 8.270 0.002 0.020 0.452 20 K N -1.218 119.183 120.400 0.002 0.000 2.211 20 K HA -0.231 4.090 4.320 0.001 0.000 0.203 20 K C 1.567 178.168 176.600 0.002 0.000 1.050 20 K CA 2.910 59.198 56.287 0.001 0.000 0.945 20 K CB -0.466 32.035 32.500 0.001 0.000 0.732 20 K HN -0.635 7.491 8.250 0.001 0.125 0.451 21 K N -2.075 118.326 120.400 0.003 0.000 2.217 21 K HA -0.185 4.137 4.320 0.003 0.000 0.202 21 K C 2.376 178.979 176.600 0.005 0.000 1.051 21 K CA 2.154 58.443 56.287 0.003 0.000 0.952 21 K CB -0.695 31.807 32.500 0.003 0.000 0.736 21 K HN -0.764 7.354 8.250 0.002 0.133 0.453 22 L N -1.676 119.550 121.223 0.005 0.000 2.156 22 L HA -0.206 4.138 4.340 0.007 0.000 0.208 22 L C 1.816 178.690 176.870 0.007 0.000 1.095 22 L CA 2.623 57.467 54.840 0.006 0.000 0.770 22 L CB -0.303 41.759 42.059 0.006 0.000 0.914 22 L HN -0.702 7.368 8.230 0.004 0.162 0.439 23 T N 1.255 115.811 114.554 0.005 0.000 2.708 23 T HA -0.395 3.957 4.350 0.004 0.000 0.266 23 T C 1.788 176.491 174.700 0.005 0.000 1.037 23 T CA 4.792 66.894 62.100 0.004 0.000 1.146 23 T CB -0.543 68.326 68.868 0.001 0.000 0.865 23 T HN -0.533 7.590 8.240 0.004 0.118 0.435 24 R N -0.243 120.260 120.500 0.005 0.000 2.103 24 R HA -0.305 4.038 4.340 0.005 0.000 0.242 24 R C 2.215 178.519 176.300 0.008 0.000 1.142 24 R CA 2.692 58.795 56.100 0.005 0.000 0.960 24 R CB -0.859 29.443 30.300 0.005 0.000 0.858 24 R HN -0.674 7.598 8.270 0.004 0.000 0.439 25 A N -1.824 121.002 122.820 0.009 0.000 1.970 25 A HA -0.091 4.236 4.320 0.012 0.000 0.216 25 A C 1.737 179.331 177.584 0.017 0.000 1.170 25 A CA 2.533 54.578 52.037 0.012 0.000 0.645 25 A CB -0.747 18.260 19.000 0.011 0.000 0.816 25 A HN -0.574 7.571 8.150 0.008 0.010 0.447 26 Q N -0.527 119.283 119.800 0.016 0.000 2.170 26 Q HA -0.326 4.030 4.340 0.028 0.000 0.203 26 Q C 2.275 178.289 176.000 0.022 0.000 0.976 26 Q CA 3.266 59.082 55.803 0.020 0.000 0.858 26 Q CB -0.193 28.553 28.738 0.013 0.000 0.907 26 Q HN 0.234 8.283 8.270 0.012 0.228 0.433 27 E N -0.672 119.537 120.200 0.015 0.000 2.107 27 E HA -0.227 4.130 4.350 0.011 0.000 0.191 27 E C 2.417 179.030 176.600 0.022 0.000 0.982 27 E CA 2.507 58.916 56.400 0.014 0.000 0.809 27 E CB -0.285 29.420 29.700 0.008 0.000 0.756 27 E HN -0.137 8.111 8.360 0.012 0.119 0.459 28 K N -1.247 119.166 120.400 0.022 0.000 2.001 28 K HA -0.196 4.137 4.320 0.021 0.000 0.208 28 K C 2.726 179.346 176.600 0.034 0.000 1.048 28 K CA 2.324 58.625 56.287 0.023 0.000 0.932 28 K CB -0.184 32.326 32.500 0.018 0.000 0.715 28 K HN -0.750 7.416 8.250 0.019 0.095 0.437 29 V N -2.144 117.794 119.914 0.039 0.000 2.407 29 V HA -0.339 3.805 4.120 0.040 0.000 0.248 29 V C 1.682 177.832 176.094 0.094 0.000 1.055 29 V CA 3.730 66.062 62.300 0.053 0.000 1.049 29 V CB -0.883 30.971 31.823 0.052 0.000 0.662 29 V HN -0.243 7.968 8.190 0.034 0.000 0.455 30 L N -1.505 119.778 121.223 0.100 0.000 2.187 30 L HA -0.314 4.182 4.340 0.259 0.000 0.213 30 L C 2.581 179.540 176.870 0.148 0.000 1.100 30 L CA 3.069 57.995 54.840 0.144 0.000 0.765 30 L CB -1.442 40.648 42.059 0.051 0.000 0.904 30 L HN -0.292 7.980 8.230 0.069 0.000 0.437 31 Q N -3.804 116.049 119.800 0.088 0.000 2.302 31 Q HA -0.122 4.265 4.340 0.078 0.000 0.202 31 Q C 1.017 177.055 176.000 0.063 0.000 0.936 31 Q CA 2.048 57.893 55.803 0.070 0.000 0.886 31 Q CB 0.349 29.112 28.738 0.041 0.000 0.986 31 Q HN -0.501 7.661 8.270 0.068 0.149 0.487 32 K N -1.604 118.828 120.400 0.053 0.000 2.168 32 K HA -0.054 4.278 4.320 0.020 0.000 0.201 32 K C 1.421 178.022 176.600 0.003 0.000 1.049 32 K CA 1.438 57.740 56.287 0.025 0.000 0.974 32 K CB 0.250 32.758 32.500 0.014 0.000 0.792 32 K HN -0.521 7.656 8.250 0.060 0.109 0.463 33 L N -2.044 119.182 121.223 0.006 0.000 2.027 33 L HA -0.218 4.042 4.340 -0.134 0.000 0.206 33 L C 0.758 177.486 176.870 -0.237 0.000 1.074 33 L CA 2.336 57.104 54.840 -0.120 0.000 0.745 33 L CB 0.453 42.442 42.059 -0.117 0.000 0.898 33 L HN 0.213 8.368 8.230 0.052 0.106 0.433 34 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 34 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 34 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 34 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 34 Y HN 0.000 8.432 8.280 0.254 0.000 0.758