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 1ron_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPSKPDNPGE DAPAEDMARY YSALRHYINL ITRQRY 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 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 1 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 1 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 1 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 2 P HA 0.025 4.475 4.420 0.049 0.000 0.225 2 P C -0.996 176.336 177.300 0.053 0.000 1.156 2 P CA 0.570 63.698 63.100 0.046 0.000 0.787 2 P CB 0.536 32.242 31.700 0.011 0.000 0.802 3 S N -2.243 113.500 115.700 0.071 0.000 2.661 3 S HA 0.225 4.724 4.470 0.048 0.000 0.285 3 S C -0.486 174.171 174.600 0.096 0.000 1.138 3 S CA -1.307 56.931 58.200 0.063 0.000 0.855 3 S CB 3.855 67.079 63.200 0.039 0.000 1.136 3 S HN -0.721 7.597 8.310 0.085 0.043 0.484 4 K N 0.139 120.577 120.400 0.063 0.000 2.063 4 K HA 0.130 4.492 4.320 0.070 0.000 0.204 4 K C -0.943 175.695 176.600 0.064 0.000 1.039 4 K CA 0.696 57.017 56.287 0.057 0.000 0.957 4 K CB -1.045 31.467 32.500 0.021 0.000 0.764 4 K HN 0.375 8.651 8.250 0.043 0.000 0.447 5 P HA 0.156 4.601 4.420 0.043 0.000 0.279 5 P C -2.074 175.250 177.300 0.040 0.000 1.276 5 P CA -0.668 62.455 63.100 0.038 0.000 0.801 5 P CB 0.767 32.480 31.700 0.022 0.000 1.127 6 D N -1.818 118.601 120.400 0.031 0.000 2.629 6 D HA 0.073 4.724 4.640 0.018 0.000 0.250 6 D C -1.567 174.739 176.300 0.009 0.000 1.126 6 D CA -0.492 53.520 54.000 0.020 0.000 0.852 6 D CB 0.997 41.808 40.800 0.019 0.000 1.335 6 D HN 0.002 8.388 8.370 0.028 0.000 0.518 7 N N 1.098 119.800 118.700 0.004 0.000 2.598 7 N HA 0.158 4.898 4.740 -0.000 0.000 0.263 7 N C -1.637 173.870 175.510 -0.004 0.000 1.254 7 N CA -1.310 51.739 53.050 -0.000 0.000 0.863 7 N CB -0.250 38.236 38.487 -0.001 0.000 1.586 7 N HN 0.167 8.549 8.380 0.003 0.000 0.491 8 P HA 0.002 4.417 4.420 -0.008 0.000 0.271 8 P C 0.201 177.497 177.300 -0.008 0.000 1.535 8 P CA -0.253 62.843 63.100 -0.007 0.000 0.820 8 P CB -1.063 30.634 31.700 -0.005 0.000 1.606 9 G N 0.649 109.444 108.800 -0.009 0.000 2.530 9 G HA2 -0.440 3.513 3.960 -0.010 0.000 0.247 9 G HA3 -0.440 3.513 3.960 -0.010 0.000 0.247 9 G C 0.610 175.501 174.900 -0.015 0.000 1.067 9 G CA 1.371 46.465 45.100 -0.011 0.000 0.650 9 G HN 0.432 8.582 8.290 -0.007 0.136 0.531 10 E N 3.271 123.463 120.200 -0.015 0.000 2.385 10 E HA -0.110 4.225 4.350 -0.026 0.000 0.201 10 E C -0.576 176.007 176.600 -0.028 0.000 1.250 10 E CA -0.360 56.028 56.400 -0.020 0.000 1.104 10 E CB -0.705 28.988 29.700 -0.010 0.000 1.174 10 E HN -0.106 8.108 8.360 -0.011 0.140 0.461 11 D N -0.619 119.765 120.400 -0.027 0.000 2.349 11 D HA 0.019 4.643 4.640 -0.027 0.000 0.215 11 D C -0.089 176.188 176.300 -0.040 0.000 1.016 11 D CA 0.874 54.857 54.000 -0.028 0.000 0.870 11 D CB -0.049 40.740 40.800 -0.019 0.000 0.917 11 D HN -0.161 8.034 8.370 -0.023 0.161 0.524 12 A N -0.789 122.000 122.820 -0.051 0.000 2.577 12 A HA 0.502 4.787 4.320 -0.059 0.000 0.280 12 A C -1.244 176.276 177.584 -0.106 0.000 1.331 12 A CA -1.405 50.592 52.037 -0.066 0.000 0.935 12 A CB -0.974 17.992 19.000 -0.057 0.000 1.082 12 A HN -0.443 7.607 8.150 -0.047 0.072 0.525 13 P HA -0.014 4.310 4.420 -0.256 -0.058 0.245 13 P C 0.107 177.270 177.300 -0.229 0.000 1.212 13 P CA 1.288 64.266 63.100 -0.202 0.000 0.774 13 P CB -0.129 31.477 31.700 -0.158 0.000 0.999 14 A N -0.532 122.197 122.820 -0.152 0.000 2.019 14 A HA -0.209 4.031 4.320 -0.132 0.000 0.219 14 A C 1.336 178.816 177.584 -0.173 0.000 1.164 14 A CA 2.634 54.591 52.037 -0.133 0.000 0.644 14 A CB -0.695 18.258 19.000 -0.078 0.000 0.805 14 A HN 0.197 8.191 8.150 -0.117 0.087 0.449 15 E N -2.701 117.392 120.200 -0.179 0.000 2.127 15 E HA -0.039 4.216 4.350 -0.159 0.000 0.191 15 E C 1.654 178.091 176.600 -0.272 0.000 0.964 15 E CA 1.977 58.271 56.400 -0.177 0.000 0.832 15 E CB 0.960 30.590 29.700 -0.117 0.000 0.790 15 E HN -0.396 7.722 8.360 -0.162 0.145 0.465 16 D N 0.111 120.297 120.400 -0.358 0.000 2.149 16 D HA -0.147 4.277 4.640 -0.359 0.000 0.201 16 D C 1.415 177.039 176.300 -1.125 0.000 0.972 16 D CA 2.474 56.135 54.000 -0.565 0.000 0.835 16 D CB 0.223 40.722 40.800 -0.502 0.000 0.966 16 D HN -0.669 7.457 8.370 -0.301 0.064 0.476 17 M N -3.690 115.283 119.600 -1.045 0.000 2.374 17 M HA -0.168 3.407 4.480 -1.509 0.000 0.264 17 M C 1.257 177.012 176.300 -0.908 0.000 1.067 17 M CA 2.651 57.328 55.300 -1.039 0.000 1.103 17 M CB -0.210 32.061 32.600 -0.548 0.000 1.402 17 M HN -0.064 7.669 8.290 -0.707 0.133 0.444 18 A N 0.615 123.065 122.820 -0.617 0.000 1.854 18 A HA -0.222 3.736 4.320 -0.603 0.000 0.214 18 A C 2.129 179.526 177.584 -0.311 0.000 1.192 18 A CA 2.617 54.395 52.037 -0.432 0.000 0.611 18 A CB -0.759 18.117 19.000 -0.206 0.000 0.832 18 A HN -0.398 7.306 8.150 -0.509 0.141 0.442 19 R N -3.398 116.953 120.500 -0.248 0.000 2.395 19 R HA -0.171 4.167 4.340 -0.004 0.000 0.202 19 R C 1.700 178.080 176.300 0.134 0.000 1.088 19 R CA 1.572 57.635 56.100 -0.062 0.000 1.090 19 R CB -1.066 29.200 30.300 -0.057 0.000 0.876 19 R HN 0.166 8.085 8.270 -0.304 0.168 0.477 20 Y N -0.593 119.561 120.300 -0.244 0.000 2.522 20 Y HA -0.001 4.548 4.550 -0.086 -0.051 0.277 20 Y C 1.473 177.388 175.900 0.026 0.000 1.104 20 Y CA -0.288 57.712 58.100 -0.168 0.000 1.260 20 Y CB 0.398 38.698 38.460 -0.267 0.000 1.151 20 Y HN -0.090 7.803 8.280 -0.318 0.196 0.539 21 Y N -0.919 119.492 120.300 0.185 0.000 2.639 21 Y HA -0.207 4.400 4.550 0.095 0.000 0.297 21 Y C 1.093 177.053 175.900 0.099 0.000 1.151 21 Y CA 1.253 59.416 58.100 0.106 0.000 1.335 21 Y CB -1.064 37.440 38.460 0.074 0.000 0.994 21 Y HN -0.321 7.687 8.280 -0.296 0.095 0.548 22 S N -1.698 114.154 115.700 0.254 0.000 2.620 22 S HA 0.031 4.611 4.470 0.183 0.000 0.234 22 S C 1.255 175.994 174.600 0.232 0.000 1.064 22 S CA 1.303 59.623 58.200 0.201 0.000 0.920 22 S CB 1.037 64.332 63.200 0.158 0.000 0.826 22 S HN -0.354 8.008 8.310 0.225 0.082 0.557 23 A N 3.308 126.257 122.820 0.216 0.000 1.851 23 A HA -0.227 4.209 4.320 0.194 0.000 0.216 23 A C 2.137 179.775 177.584 0.090 0.000 1.195 23 A CA 3.173 55.299 52.037 0.149 0.000 0.622 23 A CB -0.706 18.311 19.000 0.027 0.000 0.831 23 A HN 0.377 8.557 8.150 0.238 0.113 0.444 24 L N -1.945 119.255 121.223 -0.038 0.000 2.093 24 L HA -0.239 3.977 4.340 -0.206 0.000 0.208 24 L C 2.326 179.277 176.870 0.135 0.000 1.085 24 L CA 2.155 56.962 54.840 -0.054 0.000 0.755 24 L CB -1.856 40.161 42.059 -0.070 0.000 0.904 24 L HN 0.058 8.152 8.230 -0.014 0.127 0.435 25 R N -0.142 120.455 120.500 0.161 0.000 2.080 25 R HA -0.444 3.966 4.340 0.118 0.000 0.236 25 R C 2.131 178.544 176.300 0.188 0.000 1.137 25 R CA 3.667 59.858 56.100 0.150 0.000 0.943 25 R CB -0.330 30.053 30.300 0.138 0.000 0.846 25 R HN -0.494 7.869 8.270 0.171 0.010 0.431 26 H N -0.183 118.965 119.070 0.131 0.000 2.387 26 H HA -0.233 4.369 4.556 0.076 0.000 0.299 26 H C 2.354 177.759 175.328 0.128 0.000 1.090 26 H CA 3.138 59.256 56.048 0.117 0.000 1.332 26 H CB -0.017 29.820 29.762 0.125 0.000 1.386 26 H HN 0.201 8.469 8.280 0.293 0.188 0.516 27 Y N -0.121 120.270 120.300 0.151 0.000 2.070 27 Y HA -0.412 4.155 4.550 0.027 0.000 0.280 27 Y C 2.325 178.251 175.900 0.044 0.000 1.148 27 Y CA 3.943 62.070 58.100 0.045 0.000 1.125 27 Y CB -0.514 37.932 38.460 -0.023 0.000 0.975 27 Y HN 0.110 8.459 8.280 0.489 0.224 0.492 28 I N -1.736 118.971 120.570 0.229 0.000 2.315 28 I HA -0.627 3.602 4.170 0.098 0.000 0.251 28 I C 2.103 178.250 176.117 0.051 0.000 1.125 28 I CA 3.757 65.121 61.300 0.106 0.000 1.392 28 I CB -0.326 37.725 38.000 0.086 0.000 1.065 28 I HN 0.593 8.851 8.210 0.268 0.113 0.424 29 N N -0.876 117.870 118.700 0.077 0.000 2.270 29 N HA -0.196 4.556 4.740 0.019 0.000 0.181 29 N C 1.669 177.194 175.510 0.025 0.000 1.016 29 N CA 3.389 56.462 53.050 0.038 0.000 0.870 29 N CB 0.304 38.795 38.487 0.007 0.000 0.979 29 N HN -0.479 7.826 8.380 0.132 0.154 0.431 30 L N -0.534 120.709 121.223 0.034 0.000 2.408 30 L HA 0.136 4.469 4.340 -0.011 0.000 0.215 30 L C 1.474 178.272 176.870 -0.119 0.000 1.081 30 L CA 1.891 56.711 54.840 -0.033 0.000 0.840 30 L CB -0.132 41.906 42.059 -0.036 0.000 1.002 30 L HN -0.406 7.763 8.230 0.074 0.105 0.468 31 I N 0.817 121.305 120.570 -0.136 0.000 2.353 31 I HA -0.418 3.638 4.170 -0.190 0.000 0.248 31 I C 0.732 176.731 176.117 -0.196 0.000 1.119 31 I CA 3.901 65.104 61.300 -0.161 0.000 1.417 31 I CB 0.156 38.095 38.000 -0.102 0.000 1.078 31 I HN 0.850 8.869 8.210 -0.092 0.136 0.421 32 T N -0.344 114.106 114.554 -0.173 0.000 2.869 32 T HA -0.355 3.817 4.350 -0.297 0.000 0.270 32 T C 2.061 176.380 174.700 -0.635 0.000 1.082 32 T CA 4.038 65.963 62.100 -0.293 0.000 1.123 32 T CB -0.363 68.436 68.868 -0.115 0.000 0.856 32 T HN -0.261 7.817 8.240 -0.099 0.102 0.499 33 R N -0.485 119.802 120.500 -0.355 0.000 2.055 33 R HA -0.181 4.050 4.340 -0.182 0.000 0.226 33 R C 2.547 178.662 176.300 -0.308 0.000 1.135 33 R CA 2.902 58.847 56.100 -0.258 0.000 0.959 33 R CB -0.299 29.965 30.300 -0.060 0.000 0.854 33 R HN -0.806 7.181 8.270 -0.210 0.158 0.431 34 Q N -0.357 119.307 119.800 -0.226 0.000 2.142 34 Q HA -0.315 3.961 4.340 -0.106 0.000 0.213 34 Q C 2.201 178.096 176.000 -0.174 0.000 1.004 34 Q CA 2.662 58.369 55.803 -0.160 0.000 0.883 34 Q CB -0.812 27.836 28.738 -0.149 0.000 0.939 34 Q HN -0.606 7.481 8.270 -0.202 0.061 0.413 35 R N -3.875 116.441 120.500 -0.306 0.000 2.113 35 R HA -0.296 3.963 4.340 -0.134 0.000 0.244 35 R C 0.969 177.226 176.300 -0.071 0.000 1.142 35 R CA 2.317 58.267 56.100 -0.250 0.000 0.953 35 R CB 0.242 30.301 30.300 -0.402 0.000 0.860 35 R HN -0.416 7.619 8.270 -0.385 0.003 0.438 36 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 36 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 36 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 36 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 36 Y HN 0.000 7.755 8.280 -0.688 0.112 0.758