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 2occ_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 T N 1.505 116.060 114.554 0.002 0.000 2.823 2 T HA 0.967 5.317 4.350 0.000 0.000 0.279 2 T C -0.674 174.027 174.700 0.001 0.000 0.998 2 T CA 0.309 62.410 62.100 0.001 0.000 0.994 2 T CB 1.320 70.189 68.868 0.001 0.000 0.960 2 T HN 1.218 nan 8.240 nan 0.000 0.448 3 A N 3.329 126.149 122.820 0.001 0.000 2.569 3 A HA 0.786 5.106 4.320 0.000 0.000 0.290 3 A C -0.454 177.130 177.584 0.001 0.000 1.136 3 A CA -1.159 50.879 52.037 0.001 0.000 0.710 3 A CB 1.295 20.296 19.000 0.001 0.000 1.303 3 A HN 0.894 nan 8.150 nan 0.000 0.413 4 K N 0.335 120.736 120.400 0.001 0.000 2.149 4 K HA 0.449 4.769 4.320 0.000 0.000 0.245 4 K C -2.263 174.337 176.600 0.000 0.000 1.024 4 K CA -1.056 55.232 56.287 0.000 0.000 0.899 4 K CB -0.156 32.344 32.500 0.001 0.000 1.038 4 K HN 0.461 nan 8.250 nan 0.000 0.496 5 P HA 0.092 nan 4.420 nan 0.000 0.276 5 P C -1.287 176.013 177.300 -0.000 0.000 1.244 5 P CA -0.419 62.681 63.100 -0.000 0.000 0.801 5 P CB 0.660 32.360 31.700 -0.001 0.000 1.006 6 A N 2.020 124.840 122.820 -0.001 0.000 2.546 6 A HA -0.038 4.282 4.320 0.000 0.000 0.243 6 A C 1.287 178.871 177.584 -0.001 0.000 1.063 6 A CA 0.350 52.387 52.037 -0.001 0.000 0.757 6 A CB -0.189 18.811 19.000 -0.001 0.000 0.991 6 A HN 0.544 nan 8.150 nan 0.000 0.503 7 K N 0.653 121.053 120.400 -0.000 0.000 2.155 7 K HA -0.059 4.261 4.320 0.000 0.000 0.203 7 K C 0.457 177.056 176.600 -0.000 0.000 1.052 7 K CA 1.700 57.987 56.287 -0.000 0.000 0.948 7 K CB 0.032 32.532 32.500 0.000 0.000 0.728 7 K HN 0.898 nan 8.250 nan 0.000 0.448 8 T N 0.577 115.131 114.554 -0.001 0.000 3.542 8 T HA 0.237 4.587 4.350 0.000 0.000 0.276 8 T C -2.621 172.078 174.700 -0.002 0.000 1.412 8 T CA -1.699 60.400 62.100 -0.001 0.000 1.664 8 T CB 0.725 69.593 68.868 -0.000 0.000 0.863 8 T HN -0.097 nan 8.240 nan 0.000 0.661 9 P HA 0.107 nan 4.420 nan 0.000 0.261 9 P C -0.433 176.864 177.300 -0.005 0.000 1.173 9 P CA 0.202 63.300 63.100 -0.003 0.000 0.760 9 P CB 0.423 32.121 31.700 -0.004 0.000 0.783 10 T N 2.213 116.764 114.554 -0.005 0.000 2.811 10 T HA 0.248 4.598 4.350 0.000 0.000 0.309 10 T C 0.819 175.513 174.700 -0.010 0.000 1.005 10 T CA -0.410 61.686 62.100 -0.008 0.000 0.955 10 T CB -0.087 68.776 68.868 -0.008 0.000 0.970 10 T HN 0.508 nan 8.240 nan 0.000 0.496 11 S N 3.995 119.689 115.700 -0.010 0.000 2.580 11 S HA 0.149 4.619 4.470 0.000 0.000 0.266 11 S C -1.597 172.994 174.600 -0.016 0.000 1.354 11 S CA -1.025 57.167 58.200 -0.012 0.000 1.008 11 S CB 0.469 63.662 63.200 -0.011 0.000 0.898 11 S HN 0.229 nan 8.310 nan 0.000 0.555 12 P HA -0.178 nan 4.420 nan 0.000 0.216 12 P C 1.584 178.868 177.300 -0.026 0.000 1.157 12 P CA 1.441 64.528 63.100 -0.022 0.000 0.880 12 P CB 0.019 31.708 31.700 -0.019 0.000 0.791 13 K N 0.316 120.703 120.400 -0.021 0.000 2.009 13 K HA -0.230 4.090 4.320 0.000 0.000 0.210 13 K C 1.948 178.533 176.600 -0.025 0.000 1.049 13 K CA 1.854 58.128 56.287 -0.022 0.000 0.929 13 K CB -0.413 32.077 32.500 -0.017 0.000 0.714 13 K HN 0.124 nan 8.250 nan 0.000 0.440 14 E N 0.372 120.559 120.200 -0.020 0.000 2.085 14 E HA -0.242 4.108 4.350 0.000 0.000 0.194 14 E C 2.316 178.900 176.600 -0.027 0.000 0.994 14 E CA 1.477 57.865 56.400 -0.020 0.000 0.801 14 E CB -0.043 29.649 29.700 -0.014 0.000 0.743 14 E HN 0.447 nan 8.360 nan 0.000 0.453 15 Q N 0.177 119.958 119.800 -0.031 0.000 2.050 15 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 15 Q C 2.325 178.287 176.000 -0.063 0.000 0.980 15 Q CA 1.287 57.065 55.803 -0.042 0.000 0.840 15 Q CB -0.221 28.493 28.738 -0.040 0.000 0.898 15 Q HN 0.251 nan 8.270 nan 0.000 0.424 16 A N 0.969 123.752 122.820 -0.062 0.000 1.940 16 A HA -0.194 4.126 4.320 0.000 0.000 0.219 16 A C 2.013 179.549 177.584 -0.079 0.000 1.176 16 A CA 1.273 53.262 52.037 -0.080 0.000 0.631 16 A CB -0.635 18.328 19.000 -0.060 0.000 0.814 16 A HN 0.318 nan 8.150 nan 0.000 0.446 17 I N -0.729 119.810 120.570 -0.052 0.000 2.286 17 I HA -0.137 4.033 4.170 0.000 0.000 0.245 17 I C 2.696 178.789 176.117 -0.039 0.000 1.104 17 I CA 0.953 62.229 61.300 -0.039 0.000 1.397 17 I CB -0.639 37.347 38.000 -0.023 0.000 1.072 17 I HN 0.402 nan 8.210 nan 0.000 0.417 18 G N 1.111 109.888 108.800 -0.040 0.000 2.418 18 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 18 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 18 G C 1.752 176.624 174.900 -0.048 0.000 1.158 18 G CA 0.517 45.600 45.100 -0.028 0.000 0.771 18 G HN 0.302 nan 8.290 nan 0.000 0.545 19 L N 0.499 121.651 121.223 -0.118 0.000 2.027 19 L HA -0.047 4.293 4.340 0.000 0.000 0.206 19 L C 3.062 179.758 176.870 -0.289 0.000 1.074 19 L CA 1.697 56.386 54.840 -0.251 0.000 0.745 19 L CB -0.237 41.605 42.059 -0.363 0.000 0.898 19 L HN 0.199 nan 8.230 nan 0.000 0.433 20 S N -0.775 114.807 115.700 -0.196 0.000 2.359 20 S HA -0.197 4.273 4.470 0.000 0.000 0.224 20 S C 1.859 176.470 174.600 0.020 0.000 1.035 20 S CA 1.584 59.723 58.200 -0.102 0.000 1.018 20 S CB -0.391 62.773 63.200 -0.062 0.000 0.876 20 S HN 0.341 nan 8.310 nan 0.000 0.448 21 V N 1.578 121.507 119.914 0.025 0.000 2.407 21 V HA -0.173 3.947 4.120 0.000 0.000 0.248 21 V C 2.463 178.641 176.094 0.140 0.000 1.055 21 V CA 2.005 64.347 62.300 0.069 0.000 1.049 21 V CB -1.318 30.532 31.823 0.045 0.000 0.662 21 V HN 0.508 nan 8.190 nan 0.000 0.455 22 T N 0.192 114.843 114.554 0.161 0.000 2.643 22 T HA -0.137 4.213 4.350 0.000 0.000 0.264 22 T C 1.729 176.704 174.700 0.458 0.000 1.045 22 T CA 1.688 63.961 62.100 0.289 0.000 1.155 22 T CB -0.385 68.632 68.868 0.249 0.000 0.863 22 T HN 0.289 nan 8.240 nan 0.000 0.420 23 F N 0.983 120.978 119.950 0.076 0.000 2.091 23 F HA -0.035 4.492 4.527 0.000 0.000 0.299 23 F C 2.159 178.047 175.800 0.147 0.000 1.103 23 F CA 0.314 58.350 58.000 0.061 0.000 1.228 23 F CB -1.224 37.783 39.000 0.012 0.000 0.984 23 F HN 0.059 nan 8.300 nan 0.000 0.477 24 L N 0.162 121.578 121.223 0.321 0.000 2.042 24 L HA -0.219 4.121 4.340 0.000 0.000 0.210 24 L C 2.727 179.707 176.870 0.184 0.000 1.076 24 L CA 2.125 57.088 54.840 0.205 0.000 0.749 24 L CB -1.500 40.641 42.059 0.137 0.000 0.893 24 L HN 0.264 nan 8.230 nan 0.000 0.432 25 S N -1.958 113.862 115.700 0.200 0.000 2.442 25 S HA -0.162 4.308 4.470 0.000 0.000 0.236 25 S C 1.928 176.570 174.600 0.070 0.000 1.007 25 S CA 0.940 59.207 58.200 0.111 0.000 0.965 25 S CB -0.709 62.544 63.200 0.089 0.000 0.773 25 S HN 0.301 nan 8.310 nan 0.000 0.504 26 F N 1.175 121.150 119.950 0.042 0.000 2.220 26 F HA 0.406 4.933 4.527 0.000 0.000 0.290 26 F C 2.121 177.931 175.800 0.017 0.000 1.080 26 F CA 0.485 58.494 58.000 0.014 0.000 1.318 26 F CB -0.215 38.768 39.000 -0.029 0.000 1.063 26 F HN 0.126 nan 8.300 nan 0.000 0.498 27 L N -0.697 120.663 121.223 0.230 0.000 2.131 27 L HA -0.129 4.211 4.340 0.000 0.000 0.206 27 L C 2.233 179.180 176.870 0.129 0.000 1.087 27 L CA 0.722 55.650 54.840 0.147 0.000 0.767 27 L CB -0.663 41.466 42.059 0.116 0.000 0.917 27 L HN 0.149 nan 8.230 nan 0.000 0.441 28 L N 0.044 121.338 121.223 0.118 0.000 1.976 28 L HA -0.148 4.192 4.340 0.000 0.000 0.209 28 L C 0.090 177.041 176.870 0.135 0.000 1.071 28 L CA 1.643 56.549 54.840 0.109 0.000 0.746 28 L CB -1.976 40.126 42.059 0.072 0.000 0.890 28 L HN 0.203 nan 8.230 nan 0.000 0.432 29 P HA -0.179 nan 4.420 nan 0.000 0.216 29 P C 1.453 178.878 177.300 0.208 0.000 1.153 29 P CA 1.837 64.995 63.100 0.097 0.000 0.858 29 P CB -0.012 31.693 31.700 0.009 0.000 0.789 30 A N -0.341 122.577 122.820 0.163 0.000 1.898 30 A HA -0.036 4.284 4.320 0.000 0.000 0.216 30 A C 2.488 180.202 177.584 0.217 0.000 1.181 30 A CA 1.921 54.063 52.037 0.175 0.000 0.620 30 A CB -1.835 17.241 19.000 0.127 0.000 0.819 30 A HN 0.271 nan 8.150 nan 0.000 0.442 31 G N -1.520 107.404 108.800 0.208 0.000 2.418 31 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 31 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 31 G C 1.378 176.452 174.900 0.291 0.000 1.158 31 G CA 1.074 46.297 45.100 0.204 0.000 0.771 31 G HN 0.670 nan 8.290 nan 0.000 0.545 32 W N 1.015 122.406 121.300 0.151 0.000 2.333 32 W HA -0.161 4.499 4.660 -0.000 0.000 0.316 32 W C 2.603 179.370 176.519 0.413 0.000 1.215 32 W CA 2.222 59.718 57.345 0.251 0.000 1.278 32 W CB -0.514 29.051 29.460 0.176 0.000 1.154 32 W HN 0.041 nan 8.180 nan 0.000 0.486 33 V N 1.108 121.356 119.914 0.557 0.000 2.287 33 V HA -0.344 3.776 4.120 0.000 0.000 0.248 33 V C 2.344 178.600 176.094 0.270 0.000 1.053 33 V CA 2.112 64.665 62.300 0.421 0.000 1.027 33 V CB -1.136 30.926 31.823 0.399 0.000 0.646 33 V HN 0.259 nan 8.190 nan 0.000 0.447 34 L N -1.447 119.900 121.223 0.206 0.000 2.131 34 L HA -0.209 4.131 4.340 0.000 0.000 0.210 34 L C 2.457 179.341 176.870 0.022 0.000 1.092 34 L CA 1.846 56.752 54.840 0.110 0.000 0.759 34 L CB -0.624 41.498 42.059 0.104 0.000 0.903 34 L HN 0.424 nan 8.230 nan 0.000 0.435 35 Y N 0.588 120.816 120.300 -0.120 0.000 2.181 35 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 35 Y C 1.983 177.576 175.900 -0.512 0.000 1.146 35 Y CA 1.737 59.654 58.100 -0.304 0.000 1.164 35 Y CB -0.164 38.071 38.460 -0.375 0.000 0.982 35 Y HN 0.238 nan 8.280 nan 0.000 0.515 36 H N -0.262 118.609 119.070 -0.330 0.000 2.567 36 H HA 0.126 4.682 4.556 0.000 0.000 0.294 36 H C 1.864 176.668 175.328 -0.873 0.000 1.050 36 H CA 0.107 55.731 56.048 -0.706 0.000 1.168 36 H CB -0.090 29.059 29.762 -1.021 0.000 1.422 36 H HN 0.354 nan 8.280 nan 0.000 0.562 37 L N 0.635 121.656 121.223 -0.337 0.000 1.956 37 L HA -0.268 4.072 4.340 0.000 0.000 0.216 37 L C 1.819 178.575 176.870 -0.189 0.000 1.073 37 L CA 2.407 57.161 54.840 -0.142 0.000 0.762 37 L CB -0.262 41.767 42.059 -0.050 0.000 0.889 37 L HN 0.521 nan 8.230 nan 0.000 0.433 38 D N -1.518 118.752 120.400 -0.216 0.000 2.190 38 D HA -0.281 4.359 4.640 0.000 0.000 0.200 38 D C 1.694 177.877 176.300 -0.195 0.000 0.992 38 D CA 1.534 55.431 54.000 -0.173 0.000 0.854 38 D CB -0.504 40.185 40.800 -0.184 0.000 0.936 38 D HN 0.302 nan 8.370 nan 0.000 0.462 39 N N -1.436 117.066 118.700 -0.330 0.000 2.364 39 N HA -0.166 4.574 4.740 0.000 0.000 0.183 39 N C 0.741 176.110 175.510 -0.235 0.000 1.022 39 N CA 0.919 53.775 53.050 -0.322 0.000 0.883 39 N CB 0.003 38.231 38.487 -0.432 0.000 0.965 39 N HN 0.233 nan 8.380 nan 0.000 0.438 40 Y N -0.068 120.211 120.300 -0.035 0.000 2.389 40 Y HA 0.243 4.793 4.550 -0.000 0.000 0.292 40 Y C 1.895 177.783 175.900 -0.021 0.000 1.117 40 Y CA 0.331 58.416 58.100 -0.026 0.000 1.195 40 Y CB -0.204 38.242 38.460 -0.023 0.000 1.076 40 Y HN -0.073 nan 8.280 nan 0.000 0.548 41 K N 0.442 120.897 120.400 0.092 0.000 2.147 41 K HA -0.109 4.211 4.320 0.000 0.000 0.205 41 K C 1.379 177.991 176.600 0.021 0.000 1.049 41 K CA 1.051 57.366 56.287 0.046 0.000 0.936 41 K CB -0.007 32.500 32.500 0.012 0.000 0.722 41 K HN 0.018 nan 8.250 nan 0.000 0.446 42 K N 1.065 121.467 120.400 0.004 0.000 2.551 42 K HA 0.124 4.444 4.320 0.000 0.000 0.192 42 K C -0.010 176.597 176.600 0.012 0.000 1.027 42 K CA 0.248 56.533 56.287 -0.004 0.000 1.059 42 K CB -0.054 32.431 32.500 -0.024 0.000 0.831 42 K HN 0.052 nan 8.250 nan 0.000 0.508 43 S N 0.000 115.720 115.700 0.033 0.000 2.498 43 S HA 0.000 4.470 4.470 0.000 0.000 0.327 43 S CA 0.000 58.223 58.200 0.039 0.000 1.107 43 S CB 0.000 63.214 63.200 0.023 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517