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 1p0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKLIGScVWG AVNYTSNcNA EcKRRGYKGG HcGSFLNVNc WcET 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 D HA 0.000 4.769 4.640 0.215 0.000 0.175 1 D C 0.000 176.508 176.300 0.346 0.000 2.045 1 D CA 0.000 54.142 54.000 0.236 0.000 0.868 1 D CB 0.000 40.940 40.800 0.233 0.000 0.688 2 K N 1.141 121.723 120.400 0.302 0.000 2.292 2 K HA 0.450 4.951 4.320 0.301 0.000 0.257 2 K C -1.256 175.379 176.600 0.059 0.000 0.940 2 K CA -2.396 54.021 56.287 0.217 0.000 0.811 2 K CB 2.583 35.165 32.500 0.138 0.000 1.120 2 K HN 0.124 8.551 8.250 0.189 -0.064 0.428 3 L N 5.827 127.014 121.223 -0.060 0.000 2.342 3 L HA 0.058 3.893 4.340 -0.842 0.000 0.285 3 L C 0.139 176.831 176.870 -0.296 0.000 1.095 3 L CA 0.468 55.008 54.840 -0.500 0.000 0.843 3 L CB -0.235 41.459 42.059 -0.610 0.000 1.201 3 L HN 0.692 8.988 8.230 0.109 0.000 0.445 4 I N 0.893 121.275 120.570 -0.312 0.000 4.032 4 I HA 0.312 4.394 4.170 -0.145 0.000 0.313 4 I C -0.878 175.124 176.117 -0.191 0.000 1.272 4 I CA -0.598 60.581 61.300 -0.203 0.000 1.307 4 I CB 1.955 39.843 38.000 -0.186 0.000 1.155 4 I HN -0.208 7.768 8.210 -0.391 0.000 0.431 5 G N -1.103 107.547 108.800 -0.250 0.000 2.677 5 G HA2 0.216 4.082 3.960 -0.158 0.000 0.283 5 G HA3 0.216 4.169 3.960 -0.148 -0.082 0.283 5 G C -2.559 172.207 174.900 -0.224 0.000 1.221 5 G CA 0.290 45.275 45.100 -0.191 0.000 0.851 5 G HN -0.944 7.145 8.290 -0.335 0.000 0.504 6 S N -1.942 113.681 115.700 -0.128 0.000 2.547 6 S HA 0.575 5.076 4.470 -0.176 -0.137 0.281 6 S C -1.096 173.511 174.600 0.011 0.000 1.118 6 S CA -1.758 56.383 58.200 -0.097 0.000 0.947 6 S CB 1.676 64.834 63.200 -0.070 0.000 1.053 6 S HN 0.540 8.697 8.310 -0.079 0.106 0.482 7 c N 6.290 124.888 118.600 -0.003 0.000 2.294 7 c HA 0.433 5.292 4.570 0.124 -0.214 0.348 7 c C -0.943 173.210 174.090 0.106 0.000 1.355 7 c CA -0.827 55.552 56.329 0.082 0.000 1.774 7 c CB -1.913 40.620 42.510 0.037 0.000 2.259 7 c HN 0.175 8.259 8.230 -0.062 0.109 0.570 8 V N 0.378 120.335 119.914 0.072 0.000 2.577 8 V HA 0.250 4.146 4.120 -0.374 0.000 0.303 8 V C -1.052 174.777 176.094 -0.441 0.000 1.042 8 V CA -1.451 60.678 62.300 -0.284 0.000 0.872 8 V CB 3.593 35.156 31.823 -0.432 0.000 0.998 8 V HN -0.578 7.601 8.190 0.152 0.101 0.423 9 W N 7.144 128.117 121.300 -0.545 0.000 2.231 9 W HA -0.237 3.085 4.660 -2.230 0.000 0.341 9 W C 0.159 176.372 176.519 -0.511 0.000 1.298 9 W CA 1.069 57.816 57.345 -0.997 0.000 1.266 9 W CB -0.179 28.914 29.460 -0.610 0.000 1.172 9 W HN 0.183 8.009 8.180 -0.590 0.000 0.568 10 G N 1.692 110.338 108.800 -0.258 0.000 2.317 10 G HA2 -0.407 3.532 3.960 -0.034 0.000 0.227 10 G HA3 -0.407 3.514 3.960 -0.064 0.000 0.227 10 G C -1.162 173.687 174.900 -0.086 0.000 1.042 10 G CA -0.589 44.455 45.100 -0.094 0.000 0.623 10 G HN 0.150 8.190 8.290 -0.416 0.000 0.509 11 A N 0.779 123.528 122.820 -0.118 0.000 2.483 11 A HA 0.010 4.295 4.320 -0.059 0.000 0.238 11 A C 1.363 178.967 177.584 0.032 0.000 1.070 11 A CA -0.371 51.639 52.037 -0.044 0.000 0.770 11 A CB 0.816 19.789 19.000 -0.045 0.000 1.008 11 A HN -0.557 7.365 8.150 -0.218 0.097 0.497 12 V N 2.204 122.126 119.914 0.013 0.000 2.261 12 V HA -0.317 3.824 4.120 0.035 0.000 0.246 12 V C 0.791 176.911 176.094 0.043 0.000 1.047 12 V CA 2.872 65.187 62.300 0.025 0.000 1.015 12 V CB -0.513 31.311 31.823 0.001 0.000 0.642 12 V HN 0.342 8.525 8.190 -0.012 0.000 0.446 13 N N -1.188 117.523 118.700 0.018 0.000 2.484 13 N HA -0.036 4.703 4.740 -0.002 0.000 0.245 13 N C -1.392 174.140 175.510 0.036 0.000 1.184 13 N CA -0.416 52.634 53.050 -0.000 0.000 0.884 13 N CB -1.551 36.904 38.487 -0.053 0.000 1.182 13 N HN 0.046 8.424 8.380 -0.003 0.000 0.493 14 Y N 2.201 122.475 120.300 -0.043 0.000 2.620 14 Y HA 0.307 5.064 4.550 -0.048 -0.236 0.330 14 Y C 0.293 176.183 175.900 -0.017 0.000 1.186 14 Y CA 0.076 58.160 58.100 -0.027 0.000 1.467 14 Y CB 0.424 38.890 38.460 0.010 0.000 1.262 14 Y HN -0.889 7.388 8.280 0.193 0.119 0.550 15 T N 8.110 122.354 114.554 -0.517 0.000 3.395 15 T HA 0.322 4.261 4.350 -0.686 0.000 0.330 15 T C -0.684 173.747 174.700 -0.449 0.000 1.076 15 T CA -1.400 60.379 62.100 -0.535 0.000 1.070 15 T CB 0.944 69.668 68.868 -0.240 0.000 1.119 15 T HN 0.532 8.643 8.240 -0.215 0.000 0.462 16 S N 7.305 122.729 115.700 -0.460 0.000 2.356 16 S HA -0.119 4.326 4.470 -0.041 0.000 0.219 16 S C 1.200 175.759 174.600 -0.067 0.000 1.036 16 S CA 1.952 60.057 58.200 -0.158 0.000 0.965 16 S CB -0.036 63.115 63.200 -0.081 0.000 0.864 16 S HN 0.305 8.285 8.310 -0.550 0.000 0.471 17 N N 2.888 121.539 118.700 -0.081 0.000 3.254 17 N HA 0.123 4.855 4.740 -0.013 0.000 0.308 17 N C -0.048 175.436 175.510 -0.043 0.000 1.281 17 N CA -1.181 51.845 53.050 -0.040 0.000 1.212 17 N CB -0.486 37.980 38.487 -0.034 0.000 1.478 17 N HN -0.094 8.215 8.380 -0.119 0.000 0.548 18 c N 2.522 121.099 118.600 -0.039 0.000 2.401 18 c HA -0.387 4.139 4.570 -0.072 0.000 0.276 18 c C 1.204 175.280 174.090 -0.024 0.000 1.233 18 c CA 2.402 58.705 56.329 -0.042 0.000 1.753 18 c CB -1.093 41.405 42.510 -0.020 0.000 2.029 18 c HN 0.178 8.311 8.230 -0.029 0.081 0.478 19 N N -0.479 118.223 118.700 0.005 0.000 2.069 19 N HA -0.493 4.330 4.740 0.009 -0.078 0.191 19 N C 1.424 176.938 175.510 0.007 0.000 1.031 19 N CA 3.664 56.720 53.050 0.011 0.000 0.852 19 N CB -0.459 38.044 38.487 0.025 0.000 1.018 19 N HN 0.371 8.760 8.380 0.016 0.000 0.423 20 A N -1.770 121.052 122.820 0.003 0.000 1.898 20 A HA -0.170 4.157 4.320 0.013 0.000 0.216 20 A C 2.119 179.706 177.584 0.005 0.000 1.181 20 A CA 2.808 54.848 52.037 0.005 0.000 0.620 20 A CB -0.903 18.096 19.000 -0.001 0.000 0.819 20 A HN 0.011 8.161 8.150 -0.000 0.000 0.442 21 E N -0.703 119.489 120.200 -0.014 0.000 2.038 21 E HA -0.296 4.049 4.350 -0.009 0.000 0.195 21 E C 2.127 178.733 176.600 0.010 0.000 1.000 21 E CA 2.701 59.091 56.400 -0.017 0.000 0.803 21 E CB -0.342 29.327 29.700 -0.052 0.000 0.750 21 E HN -0.074 8.271 8.360 -0.025 0.000 0.448 22 c N -0.871 117.720 118.600 -0.014 0.000 2.429 22 c HA -0.224 4.339 4.570 -0.011 0.000 0.277 22 c C 2.549 176.746 174.090 0.179 0.000 1.262 22 c CA 3.495 59.829 56.329 0.009 0.000 1.733 22 c CB -1.912 40.520 42.510 -0.131 0.000 2.010 22 c HN 0.261 8.468 8.230 -0.037 0.000 0.483 23 K N 0.397 120.856 120.400 0.098 0.000 2.057 23 K HA -0.217 4.375 4.320 0.116 -0.202 0.207 23 K C 2.145 178.794 176.600 0.080 0.000 1.049 23 K CA 2.354 58.695 56.287 0.091 0.000 0.931 23 K CB -0.264 32.265 32.500 0.048 0.000 0.714 23 K HN 0.016 8.296 8.250 0.051 0.000 0.440 24 R N -1.613 118.926 120.500 0.065 0.000 2.070 24 R HA -0.242 4.119 4.340 0.034 0.000 0.233 24 R C 2.608 178.946 176.300 0.063 0.000 1.137 24 R CA 2.183 58.311 56.100 0.048 0.000 0.945 24 R CB -0.325 29.994 30.300 0.031 0.000 0.845 24 R HN 0.044 8.150 8.270 0.056 0.198 0.430 25 R N -3.796 116.770 120.500 0.109 0.000 2.105 25 R HA -0.191 4.196 4.340 0.078 0.000 0.239 25 R C 1.074 177.415 176.300 0.068 0.000 1.135 25 R CA 1.594 57.772 56.100 0.130 0.000 0.967 25 R CB 0.715 31.171 30.300 0.260 0.000 0.861 25 R HN -0.060 8.283 8.270 0.121 0.000 0.442 26 G N -4.368 104.482 108.800 0.085 0.000 2.325 26 G HA2 -0.213 3.734 3.960 -0.021 0.000 0.214 26 G HA3 -0.213 3.668 3.960 -0.133 0.000 0.214 26 G C -1.296 173.491 174.900 -0.188 0.000 1.087 26 G CA -0.440 44.621 45.100 -0.064 0.000 0.811 26 G HN -0.342 8.056 8.290 0.197 0.011 0.486 27 Y N -1.713 118.587 120.300 -0.001 0.000 2.587 27 Y HA 0.138 4.689 4.550 0.002 0.000 0.337 27 Y C 0.585 176.480 175.900 -0.008 0.000 1.065 27 Y CA -1.661 56.439 58.100 -0.000 0.000 1.126 27 Y CB 2.908 41.371 38.460 0.006 0.000 1.279 27 Y HN -0.444 7.993 8.280 0.262 0.000 0.489 28 K N 0.041 120.537 120.400 0.160 0.000 2.032 28 K HA -0.273 4.074 4.320 0.046 0.000 0.209 28 K C 0.586 177.217 176.600 0.051 0.000 1.048 28 K CA 3.374 59.703 56.287 0.070 0.000 0.927 28 K CB 0.637 33.162 32.500 0.043 0.000 0.712 28 K HN 0.158 8.530 8.250 0.203 0.000 0.441 29 G N -5.829 103.000 108.800 0.048 0.000 2.604 29 G HA2 0.346 4.321 3.960 0.025 0.000 0.242 29 G HA3 0.346 4.457 3.960 -0.032 -0.170 0.242 29 G C -2.268 172.615 174.900 -0.028 0.000 1.208 29 G CA -0.243 44.858 45.100 0.002 0.000 0.912 29 G HN -0.712 7.625 8.290 0.079 0.000 0.502 30 G N -1.440 107.329 108.800 -0.052 0.000 2.733 30 G HA2 0.377 4.538 3.960 -0.019 0.000 0.297 30 G HA3 0.377 4.343 3.960 0.010 0.000 0.297 30 G C -1.801 173.154 174.900 0.092 0.000 1.452 30 G CA 0.832 45.928 45.100 -0.007 0.000 0.940 30 G HN -0.600 7.766 8.290 -0.050 -0.106 0.547 31 H N -3.260 115.851 119.070 0.069 0.000 3.770 31 H HA 0.248 4.839 4.556 0.059 0.000 0.264 31 H C 0.395 175.787 175.328 0.107 0.000 1.164 31 H CA -1.728 54.366 56.048 0.076 0.000 1.158 31 H CB 1.241 31.045 29.762 0.070 0.000 1.653 31 H HN -0.147 8.414 8.280 0.468 0.000 0.795 32 c N -0.714 118.075 118.600 0.315 0.000 4.356 32 c HA -0.339 4.640 4.570 0.249 -0.260 0.296 32 c C -0.119 174.106 174.090 0.224 0.000 1.424 32 c CA 0.558 57.025 56.329 0.230 0.000 2.000 32 c CB -3.007 39.568 42.510 0.108 0.000 1.262 32 c HN -0.194 8.270 8.230 0.389 0.000 0.789 33 G N -2.081 106.688 108.800 -0.052 0.000 2.862 33 G HA2 -0.380 3.205 3.960 -0.625 0.000 0.686 33 G HA3 -0.380 3.514 3.960 -0.111 0.000 0.686 33 G C -0.462 174.188 174.900 -0.417 0.000 1.134 33 G CA -0.043 44.838 45.100 -0.365 0.000 0.791 33 G HN -0.761 7.468 8.290 -0.060 0.026 0.592 34 S N 0.908 116.363 115.700 -0.408 0.000 2.743 34 S HA 0.004 4.391 4.470 -0.137 0.000 0.230 34 S C -0.998 173.646 174.600 0.074 0.000 0.950 34 S CA 1.439 59.549 58.200 -0.149 0.000 0.976 34 S CB 0.137 63.284 63.200 -0.088 0.000 0.779 34 S HN 0.443 8.486 8.310 -0.445 0.000 0.487 35 F N -0.475 119.397 119.950 -0.130 0.000 1.798 35 F HA -0.010 4.483 4.527 -0.057 0.000 0.311 35 F C -1.738 174.031 175.800 -0.052 0.000 1.089 35 F CA 0.818 58.772 58.000 -0.078 0.000 1.238 35 F CB 0.277 39.229 39.000 -0.080 0.000 1.668 35 F HN -0.591 7.589 8.300 -0.012 0.113 0.415 36 L N 3.125 124.225 121.223 -0.205 0.000 2.648 36 L HA 0.183 4.261 4.340 -0.437 0.000 0.238 36 L C -0.322 176.518 176.870 -0.051 0.000 1.316 36 L CA -0.713 53.986 54.840 -0.234 0.000 1.241 36 L CB -1.787 40.213 42.059 -0.099 0.000 1.499 36 L HN -0.023 8.184 8.230 -0.038 0.000 0.411 37 N N 0.188 118.836 118.700 -0.087 0.000 2.938 37 N HA -0.130 4.977 4.740 0.045 -0.340 0.286 37 N C 0.213 175.703 175.510 -0.032 0.000 1.316 37 N CA 0.870 53.910 53.050 -0.017 0.000 1.063 37 N CB -1.336 37.136 38.487 -0.025 0.000 1.388 37 N HN -0.191 8.013 8.380 -0.161 0.079 0.545 38 V N -9.510 110.396 119.914 -0.015 0.000 3.048 38 V HA 0.183 4.235 4.120 -0.114 0.000 0.241 38 V C -0.507 175.542 176.094 -0.075 0.000 1.129 38 V CA 0.648 62.906 62.300 -0.070 0.000 1.128 38 V CB 1.367 33.138 31.823 -0.087 0.000 0.849 38 V HN -0.063 8.043 8.190 0.052 0.115 0.475 39 N N -1.434 117.231 118.700 -0.059 0.000 2.456 39 N HA 0.181 4.825 4.740 -0.278 -0.071 0.296 39 N C -1.536 173.733 175.510 -0.401 0.000 1.102 39 N CA -0.894 51.953 53.050 -0.337 0.000 0.924 39 N CB 2.490 40.569 38.487 -0.680 0.000 1.186 39 N HN -0.747 7.696 8.380 0.105 0.000 0.492 40 c N 4.736 123.088 118.600 -0.414 0.000 2.305 40 c HA 0.184 4.689 4.570 -0.109 0.000 0.378 40 c C -0.787 173.104 174.090 -0.330 0.000 1.047 40 c CA -1.188 54.986 56.329 -0.259 0.000 1.385 40 c CB -2.470 39.922 42.510 -0.197 0.000 1.825 40 c HN 0.456 8.362 8.230 -0.410 0.078 0.508 41 W N 6.446 127.745 121.300 -0.002 0.000 2.387 41 W HA 0.215 5.035 4.660 -0.037 -0.182 0.310 41 W C -0.535 175.988 176.519 0.006 0.000 1.181 41 W CA -2.351 55.004 57.345 0.016 0.000 1.333 41 W CB -0.069 29.439 29.460 0.081 0.000 1.286 41 W HN -0.350 7.922 8.180 0.153 0.000 0.455 42 c N 6.192 124.804 118.600 0.021 0.000 2.629 42 c HA 0.004 4.586 4.570 -0.140 -0.096 0.410 42 c C 0.301 174.376 174.090 -0.025 0.000 1.339 42 c CA -0.253 55.961 56.329 -0.191 0.000 1.810 42 c CB -1.272 40.706 42.510 -0.887 0.000 2.549 42 c HN 0.888 8.988 8.230 -0.050 0.100 0.589 43 E N 6.794 126.957 120.200 -0.062 0.000 2.351 43 E HA 0.297 4.825 4.350 -0.112 -0.246 0.266 43 E C -0.038 176.605 176.600 0.071 0.000 1.031 43 E CA 1.229 57.570 56.400 -0.099 0.000 0.911 43 E CB 0.485 30.030 29.700 -0.259 0.000 0.986 43 E HN 0.083 8.342 8.360 -0.091 0.046 0.446 44 T N 0.000 114.613 114.554 0.098 0.000 0.000 44 T HA 0.000 4.415 4.350 0.108 0.000 0.000 44 T CA 0.000 62.185 62.100 0.142 0.000 0.000 44 T CB 0.000 69.046 68.868 0.296 0.000 0.000 44 T HN 0.000 8.436 8.240 0.070 -0.154 0.000