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 2dyr_1_M 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 38.002 38.000 0.003 0.000 1.214 2 T N 3.809 118.365 114.554 0.002 0.000 2.925 2 T HA 0.970 5.320 4.350 -0.000 0.000 0.285 2 T C -0.415 174.286 174.700 0.002 0.000 1.021 2 T CA -0.236 61.865 62.100 0.002 0.000 1.042 2 T CB 2.004 70.873 68.868 0.001 0.000 1.037 2 T HN 1.013 nan 8.240 nan 0.000 0.481 3 A N 1.961 124.782 122.820 0.002 0.000 2.594 3 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 3 A C -0.475 177.110 177.584 0.002 0.000 1.105 3 A CA -1.263 50.775 52.037 0.002 0.000 0.694 3 A CB 1.378 20.379 19.000 0.002 0.000 1.291 3 A HN 1.072 nan 8.150 nan 0.000 0.410 4 K N 0.716 121.117 120.400 0.002 0.000 2.090 4 K HA 0.592 4.912 4.320 -0.000 0.000 0.250 4 K C -2.497 174.103 176.600 0.001 0.000 1.004 4 K CA -1.214 55.073 56.287 0.001 0.000 0.919 4 K CB -0.302 32.199 32.500 0.001 0.000 1.045 4 K HN 0.324 nan 8.250 nan 0.000 0.471 5 P HA -0.004 nan 4.420 nan 0.000 0.268 5 P C -0.883 176.417 177.300 0.001 0.000 1.208 5 P CA -0.082 63.019 63.100 0.000 0.000 0.777 5 P CB 0.379 32.079 31.700 0.000 0.000 0.875 6 A N 2.513 125.334 122.820 0.001 0.000 2.584 6 A HA -0.084 4.236 4.320 -0.000 0.000 0.239 6 A C 1.286 178.870 177.584 0.001 0.000 1.043 6 A CA 0.481 52.519 52.037 0.001 0.000 0.756 6 A CB -0.127 18.874 19.000 0.000 0.000 0.963 6 A HN 0.571 nan 8.150 nan 0.000 0.511 7 K N 0.389 120.789 120.400 0.001 0.000 2.228 7 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 7 K C 0.311 176.912 176.600 0.001 0.000 1.051 7 K CA 1.588 57.876 56.287 0.001 0.000 0.960 7 K CB 0.078 32.578 32.500 0.002 0.000 0.743 7 K HN 0.898 nan 8.250 nan 0.000 0.458 8 T N 0.293 114.848 114.554 0.001 0.000 3.305 8 T HA 0.304 4.654 4.350 -0.000 0.000 0.348 8 T C -2.812 171.888 174.700 0.000 0.000 1.394 8 T CA -1.910 60.191 62.100 0.001 0.000 1.549 8 T CB 0.895 69.764 68.868 0.001 0.000 0.962 8 T HN -0.184 nan 8.240 nan 0.000 0.609 9 P HA 0.211 nan 4.420 nan 0.000 0.264 9 P C -0.292 177.007 177.300 -0.002 0.000 1.179 9 P CA 0.054 63.153 63.100 -0.001 0.000 0.763 9 P CB 0.285 31.984 31.700 -0.002 0.000 0.806 10 T N 1.461 116.014 114.554 -0.003 0.000 2.853 10 T HA 0.334 4.684 4.350 -0.000 0.000 0.317 10 T C 0.407 175.103 174.700 -0.007 0.000 1.059 10 T CA -0.641 61.456 62.100 -0.004 0.000 0.954 10 T CB 0.045 68.911 68.868 -0.004 0.000 0.994 10 T HN 0.485 nan 8.240 nan 0.000 0.479 11 S N 3.788 119.483 115.700 -0.008 0.000 2.589 11 S HA 0.192 4.662 4.470 -0.000 0.000 0.265 11 S C -1.665 172.926 174.600 -0.014 0.000 1.342 11 S CA -1.021 57.173 58.200 -0.010 0.000 1.005 11 S CB 0.518 63.712 63.200 -0.009 0.000 0.909 11 S HN 0.227 nan 8.310 nan 0.000 0.555 12 P HA -0.120 nan 4.420 nan 0.000 0.216 12 P C 1.608 178.893 177.300 -0.025 0.000 1.150 12 P CA 1.080 64.168 63.100 -0.021 0.000 0.843 12 P CB 0.071 31.760 31.700 -0.019 0.000 0.787 13 K N 0.268 120.656 120.400 -0.020 0.000 2.057 13 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 13 K C 1.900 178.487 176.600 -0.022 0.000 1.049 13 K CA 1.601 57.875 56.287 -0.021 0.000 0.931 13 K CB -0.396 32.094 32.500 -0.016 0.000 0.714 13 K HN 0.209 nan 8.250 nan 0.000 0.440 14 E N 0.309 120.499 120.200 -0.017 0.000 2.110 14 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 14 E C 2.202 178.790 176.600 -0.020 0.000 0.988 14 E CA 1.030 57.421 56.400 -0.015 0.000 0.804 14 E CB 0.032 29.726 29.700 -0.010 0.000 0.745 14 E HN 0.395 nan 8.360 nan 0.000 0.458 15 Q N 0.116 119.901 119.800 -0.025 0.000 2.119 15 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 15 Q C 2.243 178.210 176.000 -0.055 0.000 0.972 15 Q CA 1.155 56.938 55.803 -0.034 0.000 0.847 15 Q CB -0.127 28.591 28.738 -0.033 0.000 0.903 15 Q HN 0.215 nan 8.270 nan 0.000 0.433 16 A N 0.983 123.769 122.820 -0.057 0.000 1.933 16 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 16 A C 2.018 179.559 177.584 -0.072 0.000 1.175 16 A CA 1.114 53.105 52.037 -0.077 0.000 0.628 16 A CB -0.580 18.384 19.000 -0.061 0.000 0.814 16 A HN 0.293 nan 8.150 nan 0.000 0.444 17 I N -0.508 120.035 120.570 -0.044 0.000 2.202 17 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 17 I C 2.710 178.812 176.117 -0.024 0.000 1.091 17 I CA 1.145 62.428 61.300 -0.030 0.000 1.368 17 I CB -0.625 37.365 38.000 -0.016 0.000 1.058 17 I HN 0.400 nan 8.210 nan 0.000 0.410 18 G N 0.897 109.683 108.800 -0.022 0.000 2.418 18 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 18 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 18 G C 1.637 176.530 174.900 -0.011 0.000 1.158 18 G CA 0.462 45.559 45.100 -0.004 0.000 0.771 18 G HN 0.221 nan 8.290 nan 0.000 0.545 19 L N 1.138 122.314 121.223 -0.078 0.000 2.027 19 L HA 0.041 4.381 4.340 -0.000 0.000 0.206 19 L C 2.944 179.673 176.870 -0.235 0.000 1.074 19 L CA 2.257 56.979 54.840 -0.196 0.000 0.745 19 L CB -0.723 41.147 42.059 -0.316 0.000 0.898 19 L HN 0.169 nan 8.230 nan 0.000 0.433 20 S N -1.053 114.548 115.700 -0.165 0.000 2.356 20 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 20 S C 1.974 176.595 174.600 0.036 0.000 1.032 20 S CA 1.510 59.657 58.200 -0.088 0.000 1.005 20 S CB -0.502 62.663 63.200 -0.059 0.000 0.867 20 S HN 0.338 nan 8.310 nan 0.000 0.449 21 V N 1.681 121.620 119.914 0.042 0.000 2.343 21 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 21 V C 2.522 178.708 176.094 0.153 0.000 1.051 21 V CA 2.094 64.443 62.300 0.081 0.000 1.036 21 V CB -1.327 30.530 31.823 0.056 0.000 0.654 21 V HN 0.510 nan 8.190 nan 0.000 0.451 22 T N -0.123 114.542 114.554 0.185 0.000 2.674 22 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 22 T C 1.705 176.663 174.700 0.430 0.000 1.039 22 T CA 1.823 64.103 62.100 0.299 0.000 1.150 22 T CB -0.444 68.596 68.868 0.287 0.000 0.864 22 T HN 0.411 nan 8.240 nan 0.000 0.427 23 F N 0.841 120.820 119.950 0.047 0.000 2.126 23 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 23 F C 2.222 178.090 175.800 0.113 0.000 1.096 23 F CA 0.556 58.572 58.000 0.026 0.000 1.255 23 F CB -0.349 38.642 39.000 -0.014 0.000 0.997 23 F HN 0.076 nan 8.300 nan 0.000 0.479 24 L N -0.203 121.197 121.223 0.295 0.000 2.131 24 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 24 L C 2.645 179.625 176.870 0.184 0.000 1.092 24 L CA 1.426 56.383 54.840 0.196 0.000 0.759 24 L CB -0.801 41.336 42.059 0.130 0.000 0.903 24 L HN 0.201 nan 8.230 nan 0.000 0.435 25 S N -0.591 115.238 115.700 0.215 0.000 2.419 25 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 25 S C 1.751 176.424 174.600 0.123 0.000 1.016 25 S CA 0.961 59.248 58.200 0.145 0.000 0.974 25 S CB -0.523 62.757 63.200 0.134 0.000 0.786 25 S HN 0.280 nan 8.310 nan 0.000 0.492 26 F N 1.366 121.331 119.950 0.025 0.000 2.220 26 F HA 0.392 4.919 4.527 -0.000 0.000 0.290 26 F C 2.160 177.968 175.800 0.012 0.000 1.080 26 F CA 0.422 58.420 58.000 -0.003 0.000 1.318 26 F CB -0.361 38.603 39.000 -0.060 0.000 1.063 26 F HN 0.119 nan 8.300 nan 0.000 0.498 27 L N -0.594 120.773 121.223 0.240 0.000 2.072 27 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 27 L C 2.268 179.222 176.870 0.139 0.000 1.079 27 L CA 0.903 55.837 54.840 0.158 0.000 0.752 27 L CB -0.772 41.367 42.059 0.133 0.000 0.906 27 L HN 0.147 nan 8.230 nan 0.000 0.436 28 L N -0.188 121.111 121.223 0.127 0.000 1.994 28 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 28 L C 0.053 177.008 176.870 0.142 0.000 1.071 28 L CA 1.525 56.434 54.840 0.115 0.000 0.745 28 L CB -2.011 40.093 42.059 0.074 0.000 0.892 28 L HN 0.221 nan 8.230 nan 0.000 0.431 29 P HA -0.152 nan 4.420 nan 0.000 0.215 29 P C 1.495 178.927 177.300 0.219 0.000 1.157 29 P CA 1.764 64.933 63.100 0.116 0.000 0.868 29 P CB -0.010 31.707 31.700 0.029 0.000 0.788 30 A N -0.152 122.768 122.820 0.166 0.000 1.902 30 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 30 A C 2.508 180.217 177.584 0.209 0.000 1.181 30 A CA 2.015 54.156 52.037 0.172 0.000 0.623 30 A CB -1.913 17.164 19.000 0.128 0.000 0.818 30 A HN 0.271 nan 8.150 nan 0.000 0.443 31 G N -1.662 107.259 108.800 0.202 0.000 2.440 31 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 31 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 31 G C 1.388 176.455 174.900 0.278 0.000 1.154 31 G CA 1.091 46.311 45.100 0.200 0.000 0.767 31 G HN 0.675 nan 8.290 nan 0.000 0.552 32 W N 0.988 122.368 121.300 0.133 0.000 2.354 32 W HA -0.118 4.542 4.660 -0.000 0.000 0.315 32 W C 2.570 179.287 176.519 0.329 0.000 1.206 32 W CA 1.980 59.443 57.345 0.197 0.000 1.290 32 W CB -0.426 29.088 29.460 0.090 0.000 1.152 32 W HN 0.040 nan 8.180 nan 0.000 0.489 33 V N 0.606 120.785 119.914 0.442 0.000 2.261 33 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 33 V C 2.265 178.485 176.094 0.210 0.000 1.047 33 V CA 1.741 64.250 62.300 0.348 0.000 1.015 33 V CB -1.272 30.772 31.823 0.368 0.000 0.642 33 V HN 0.130 nan 8.190 nan 0.000 0.446 34 L N -1.004 120.328 121.223 0.182 0.000 2.083 34 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 34 L C 2.256 179.152 176.870 0.043 0.000 1.083 34 L CA 1.914 56.819 54.840 0.108 0.000 0.752 34 L CB -1.204 40.921 42.059 0.111 0.000 0.899 34 L HN 0.513 nan 8.230 nan 0.000 0.433 35 Y N -0.466 119.783 120.300 -0.086 0.000 2.242 35 Y HA -0.219 4.331 4.550 -0.000 0.000 0.291 35 Y C 2.027 177.660 175.900 -0.446 0.000 1.137 35 Y CA 1.627 59.595 58.100 -0.220 0.000 1.181 35 Y CB -0.135 38.207 38.460 -0.197 0.000 0.989 35 Y HN 0.326 nan 8.280 nan 0.000 0.527 36 H N -0.031 118.808 119.070 -0.386 0.000 2.555 36 H HA 0.114 4.670 4.556 -0.000 0.000 0.283 36 H C 1.896 176.610 175.328 -1.024 0.000 1.037 36 H CA 0.204 55.776 56.048 -0.794 0.000 1.169 36 H CB -0.124 28.957 29.762 -1.136 0.000 1.375 36 H HN 0.368 nan 8.280 nan 0.000 0.582 37 L N 0.040 120.990 121.223 -0.455 0.000 2.013 37 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 37 L C 2.189 178.927 176.870 -0.221 0.000 1.073 37 L CA 1.691 56.394 54.840 -0.229 0.000 0.753 37 L CB -0.135 41.877 42.059 -0.079 0.000 0.890 37 L HN 0.481 nan 8.230 nan 0.000 0.432 38 D N -0.276 119.967 120.400 -0.262 0.000 2.144 38 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 38 D C 1.614 177.810 176.300 -0.174 0.000 0.984 38 D CA 1.134 55.021 54.000 -0.187 0.000 0.834 38 D CB 0.065 40.744 40.800 -0.202 0.000 0.955 38 D HN 0.380 nan 8.370 nan 0.000 0.465 39 N N -0.369 118.158 118.700 -0.288 0.000 2.289 39 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 39 N C 1.538 177.023 175.510 -0.041 0.000 1.016 39 N CA 0.851 53.778 53.050 -0.205 0.000 0.872 39 N CB -0.501 37.819 38.487 -0.280 0.000 0.973 39 N HN 0.535 nan 8.380 nan 0.000 0.433 40 Y N 0.954 121.233 120.300 -0.035 0.000 2.230 40 Y HA 0.088 4.638 4.550 -0.000 0.000 0.294 40 Y C 2.113 178.001 175.900 -0.019 0.000 1.120 40 Y CA 0.120 58.207 58.100 -0.021 0.000 1.129 40 Y CB 0.016 38.464 38.460 -0.020 0.000 1.040 40 Y HN -0.105 nan 8.280 nan 0.000 0.519 41 K N 0.501 120.980 120.400 0.131 0.000 2.107 41 K HA -0.224 4.096 4.320 -0.000 0.000 0.211 41 K C 0.626 177.250 176.600 0.040 0.000 1.049 41 K CA 1.531 57.855 56.287 0.062 0.000 0.927 41 K CB -0.109 32.403 32.500 0.019 0.000 0.714 41 K HN -0.118 nan 8.250 nan 0.000 0.452 42 K N 0.724 121.139 120.400 0.026 0.000 2.626 42 K HA 0.285 4.605 4.320 -0.000 0.000 0.223 42 K C -1.640 174.974 176.600 0.024 0.000 0.992 42 K CA -0.207 56.091 56.287 0.018 0.000 1.024 42 K CB 1.445 33.944 32.500 -0.001 0.000 1.225 42 K HN -0.030 nan 8.250 nan 0.000 0.498 43 S N 0.000 115.724 115.700 0.040 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.227 58.200 0.045 0.000 1.107 43 S CB 0.000 63.243 63.200 0.071 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517