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 1s4x_6_A DATA FIRST_RESID 21 DATA SEQUENCE KLLITIHDRK EFAKFEEERA RAKWDTANNP LYKEATSTFT NITYRGT 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 21 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 21 K C 0.000 176.594 176.600 -0.010 0.000 0.988 21 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 21 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 22 L N 1.219 122.437 121.223 -0.007 0.000 1.976 22 L HA -0.233 4.107 4.340 0.000 0.000 0.223 22 L C 1.237 178.114 176.870 0.012 0.000 1.081 22 L CA 3.311 58.152 54.840 0.000 0.000 0.784 22 L CB -0.769 41.289 42.059 -0.001 0.000 0.896 22 L HN -0.361 7.864 8.230 -0.010 0.000 0.438 23 L N -1.901 119.327 121.223 0.009 0.000 2.202 23 L HA 0.011 4.383 4.340 0.053 0.000 0.205 23 L C 2.032 178.932 176.870 0.050 0.000 1.083 23 L CA 2.909 57.766 54.840 0.029 0.000 0.790 23 L CB -0.447 41.605 42.059 -0.011 0.000 0.942 23 L HN -0.391 7.838 8.230 -0.003 0.000 0.452 24 I N -6.088 114.491 120.570 0.015 0.000 2.623 24 I HA -0.340 3.851 4.170 0.035 0.000 0.261 24 I C 0.539 176.675 176.117 0.032 0.000 1.204 24 I CA 2.451 63.764 61.300 0.021 0.000 1.444 24 I CB -1.032 36.965 38.000 -0.005 0.000 1.094 24 I HN -0.085 8.123 8.210 -0.004 0.000 0.451 25 T N -0.222 114.345 114.554 0.023 0.000 3.004 25 T HA 0.037 4.375 4.350 -0.020 0.000 0.243 25 T C 0.867 175.585 174.700 0.030 0.000 1.020 25 T CA 3.294 65.394 62.100 0.002 0.000 1.145 25 T CB 1.045 69.901 68.868 -0.019 0.000 0.876 25 T HN -0.324 7.764 8.240 0.021 0.165 0.449 26 I N 2.903 123.506 120.570 0.055 0.000 2.142 26 I HA -0.562 3.639 4.170 0.053 0.000 0.240 26 I C 0.983 177.159 176.117 0.097 0.000 1.078 26 I CA 4.984 66.326 61.300 0.071 0.000 1.343 26 I CB -0.083 37.962 38.000 0.076 0.000 1.046 26 I HN -0.125 7.947 8.210 0.050 0.168 0.405 27 H N -1.294 117.785 119.070 0.013 0.000 2.539 27 H HA -0.332 4.238 4.556 0.023 0.000 0.292 27 H C 0.145 175.486 175.328 0.022 0.000 1.069 27 H CA 3.029 59.087 56.048 0.018 0.000 1.244 27 H CB 0.046 29.813 29.762 0.009 0.000 1.365 27 H HN 0.168 8.464 8.280 0.217 0.114 0.575 28 D N -1.876 118.563 120.400 0.065 0.000 2.597 28 D HA 0.223 4.870 4.640 0.012 0.000 0.261 28 D C 1.203 177.537 176.300 0.056 0.000 1.023 28 D CA 1.787 55.806 54.000 0.032 0.000 0.927 28 D CB 1.017 41.830 40.800 0.021 0.000 1.168 28 D HN -0.438 7.829 8.370 0.085 0.154 0.491 29 R N 1.405 121.938 120.500 0.055 0.000 2.249 29 R HA -0.353 4.097 4.340 0.183 0.000 0.230 29 R C 1.722 178.102 176.300 0.134 0.000 1.121 29 R CA 2.891 59.058 56.100 0.112 0.000 0.997 29 R CB -0.287 30.052 30.300 0.065 0.000 0.867 29 R HN 0.823 8.976 8.270 0.036 0.138 0.465 30 K N -0.049 120.396 120.400 0.074 0.000 2.103 30 K HA -0.292 4.066 4.320 0.064 0.000 0.207 30 K C 1.721 178.380 176.600 0.099 0.000 1.048 30 K CA 3.183 59.504 56.287 0.057 0.000 0.930 30 K CB -0.267 32.223 32.500 -0.017 0.000 0.716 30 K HN -0.170 8.035 8.250 0.045 0.072 0.444 31 E N -2.662 117.604 120.200 0.110 0.000 2.086 31 E HA -0.161 4.324 4.350 0.225 0.000 0.190 31 E C 1.816 178.544 176.600 0.213 0.000 0.975 31 E CA 2.125 58.623 56.400 0.163 0.000 0.813 31 E CB 0.281 30.006 29.700 0.041 0.000 0.768 31 E HN -0.328 7.967 8.360 0.080 0.113 0.457 32 F N 1.494 121.458 119.950 0.024 0.000 2.069 32 F HA -0.441 4.094 4.527 0.013 0.000 0.298 32 F C 1.414 177.274 175.800 0.099 0.000 1.113 32 F CA 3.820 61.841 58.000 0.034 0.000 1.214 32 F CB 0.150 39.147 39.000 -0.004 0.000 0.978 32 F HN -0.377 8.043 8.300 0.283 0.050 0.474 33 A N -4.209 118.774 122.820 0.272 0.000 2.070 33 A HA -0.215 4.322 4.320 0.186 -0.105 0.220 33 A C 0.898 178.555 177.584 0.121 0.000 1.159 33 A CA 2.429 54.572 52.037 0.177 0.000 0.656 33 A CB -0.648 18.439 19.000 0.145 0.000 0.800 33 A HN 0.476 8.662 8.150 0.294 0.141 0.453 34 K N -1.228 119.262 120.400 0.150 0.000 2.020 34 K HA -0.122 4.234 4.320 0.059 0.000 0.206 34 K C 1.899 178.549 176.600 0.083 0.000 1.038 34 K CA 1.847 58.203 56.287 0.114 0.000 0.947 34 K CB 0.074 32.666 32.500 0.153 0.000 0.744 34 K HN -0.750 7.429 8.250 0.193 0.186 0.442 35 F N -0.728 119.160 119.950 -0.103 0.000 2.411 35 F HA -0.184 4.283 4.527 -0.099 0.000 0.299 35 F C 2.569 178.263 175.800 -0.177 0.000 1.077 35 F CA 2.629 60.539 58.000 -0.150 0.000 1.439 35 F CB -0.806 38.062 39.000 -0.220 0.000 1.085 35 F HN 0.584 9.160 8.300 0.632 0.104 0.564 36 E N 0.733 120.931 120.200 -0.005 0.000 2.070 36 E HA -0.533 3.758 4.350 -0.098 0.000 0.197 36 E C 1.727 178.324 176.600 -0.005 0.000 1.004 36 E CA 3.160 59.541 56.400 -0.032 0.000 0.805 36 E CB -1.182 28.537 29.700 0.032 0.000 0.744 36 E HN -0.093 8.176 8.360 0.038 0.114 0.451 37 E N -0.287 119.907 120.200 -0.011 0.000 2.187 37 E HA -0.390 3.972 4.350 0.020 0.000 0.199 37 E C 2.402 178.988 176.600 -0.025 0.000 1.004 37 E CA 2.835 59.227 56.400 -0.014 0.000 0.813 37 E CB -0.217 29.453 29.700 -0.050 0.000 0.736 37 E HN -0.227 8.123 8.360 -0.013 0.002 0.468 38 E N -2.053 118.115 120.200 -0.053 0.000 2.045 38 E HA -0.169 4.153 4.350 -0.046 0.000 0.190 38 E C 2.087 178.679 176.600 -0.013 0.000 0.968 38 E CA 2.620 58.992 56.400 -0.046 0.000 0.813 38 E CB 0.643 30.300 29.700 -0.071 0.000 0.780 38 E HN -0.075 8.086 8.360 -0.069 0.157 0.455 39 R N -4.174 116.313 120.500 -0.022 0.000 2.509 39 R HA 0.279 4.626 4.340 0.011 0.000 0.300 39 R C 1.345 177.581 176.300 -0.107 0.000 0.985 39 R CA -1.020 55.065 56.100 -0.025 0.000 1.092 39 R CB -0.435 29.874 30.300 0.015 0.000 1.237 39 R HN -0.406 7.843 8.270 -0.034 0.000 0.546 40 A N 1.531 124.315 122.820 -0.060 0.000 2.386 40 A HA -0.346 3.944 4.320 -0.051 0.000 0.207 40 A C -0.703 176.713 177.584 -0.281 0.000 1.333 40 A CA 2.166 54.185 52.037 -0.029 0.000 0.754 40 A CB -1.184 17.905 19.000 0.149 0.000 0.765 40 A HN 1.180 9.160 8.150 -0.021 0.157 0.546 41 R N -3.361 116.773 120.500 -0.611 0.000 2.265 41 R HA -0.139 2.200 4.340 -3.336 0.000 0.194 41 R C 2.199 177.885 176.300 -1.023 0.000 0.931 41 R CA 1.374 56.564 56.100 -1.516 0.000 1.032 41 R CB 0.203 29.984 30.300 -0.864 0.000 0.980 41 R HN 0.844 8.628 8.270 -0.354 0.274 0.497 42 A N -0.118 122.406 122.820 -0.493 0.000 2.259 42 A HA -0.135 4.089 4.320 -0.255 -0.057 0.212 42 A C -0.044 177.435 177.584 -0.175 0.000 1.178 42 A CA 2.232 54.128 52.037 -0.235 0.000 0.734 42 A CB -1.021 17.971 19.000 -0.013 0.000 0.774 42 A HN -0.189 7.695 8.150 -0.375 0.041 0.481 43 K N -4.842 115.352 120.400 -0.344 0.000 2.367 43 K HA 0.047 4.369 4.320 0.003 0.000 0.195 43 K C -0.033 176.548 176.600 -0.030 0.000 1.060 43 K CA 0.852 57.079 56.287 -0.099 0.000 1.022 43 K CB 0.500 33.049 32.500 0.082 0.000 0.894 43 K HN -0.044 7.644 8.250 -0.685 0.151 0.540 44 W N -3.646 117.672 121.300 0.029 0.000 1.419 44 W HA 0.374 5.040 4.660 0.010 0.000 0.230 44 W C -1.450 175.066 176.519 -0.004 0.000 0.820 44 W CA -1.134 56.218 57.345 0.012 0.000 1.448 44 W CB 1.273 30.741 29.460 0.013 0.000 0.919 44 W HN -0.034 7.344 8.180 -1.110 0.136 0.431 45 D N 0.018 120.238 120.400 -0.301 0.000 2.090 45 D HA 0.055 4.645 4.640 -0.084 0.000 0.132 45 D C 0.592 176.684 176.300 -0.346 0.000 1.489 45 D CA 1.493 55.343 54.000 -0.249 0.000 1.067 45 D CB 1.719 42.340 40.800 -0.298 0.000 2.840 45 D HN 0.183 8.236 8.370 -0.447 0.049 0.222 46 T N -0.393 113.870 114.554 -0.484 0.000 12.066 46 T HA -0.500 3.674 4.350 -0.341 -0.029 0.400 46 T C -0.947 173.331 174.700 -0.702 0.000 1.585 46 T CA 3.474 65.314 62.100 -0.435 0.000 2.577 46 T CB -0.788 67.886 68.868 -0.323 0.000 2.675 46 T HN 0.414 8.122 8.240 -0.689 0.118 0.761 47 A N -2.083 120.354 122.820 -0.640 0.000 1.984 47 A HA 0.132 3.687 4.320 -1.274 0.000 0.203 47 A C -0.148 177.318 177.584 -0.197 0.000 1.292 47 A CA 0.893 52.519 52.037 -0.684 0.000 0.782 47 A CB 0.935 19.628 19.000 -0.512 0.000 0.924 47 A HN -0.325 7.407 8.150 -0.441 0.153 0.475 48 N N -2.125 116.498 118.700 -0.129 0.000 1.742 48 N HA -0.505 4.494 4.740 0.086 -0.207 0.145 48 N C -0.802 174.745 175.510 0.062 0.000 0.356 48 N CA 2.222 55.296 53.050 0.040 0.000 1.291 48 N CB -1.635 36.928 38.487 0.126 0.000 1.350 48 N HN 0.083 8.432 8.380 -0.182 -0.078 0.415 49 N N -0.925 117.831 118.700 0.094 0.000 2.384 49 N HA 0.463 5.251 4.740 0.079 0.000 0.301 49 N C -1.931 173.659 175.510 0.133 0.000 1.133 49 N CA -2.590 50.519 53.050 0.097 0.000 0.853 49 N CB 1.462 40.008 38.487 0.099 0.000 1.241 49 N HN -0.122 8.324 8.380 0.110 0.000 0.502 50 P HA -0.292 4.282 4.420 0.258 0.000 0.224 50 P C 0.500 177.878 177.300 0.130 0.000 1.138 50 P CA 1.711 64.906 63.100 0.159 0.000 0.780 50 P CB -0.250 31.502 31.700 0.087 0.000 0.755 51 L N -0.802 120.489 121.223 0.113 0.000 2.011 51 L HA -0.419 3.942 4.340 0.035 0.000 0.225 51 L C 1.156 178.058 176.870 0.054 0.000 1.084 51 L CA 3.210 58.094 54.840 0.073 0.000 0.791 51 L CB -1.240 40.878 42.059 0.098 0.000 0.898 51 L HN -0.338 7.814 8.230 0.115 0.147 0.440 52 Y N -2.879 117.405 120.300 -0.027 0.000 2.193 52 Y HA -0.461 4.057 4.550 -0.053 0.000 0.285 52 Y C 1.645 177.526 175.900 -0.032 0.000 1.166 52 Y CA 2.897 60.969 58.100 -0.047 0.000 1.181 52 Y CB -0.874 37.541 38.460 -0.075 0.000 0.976 52 Y HN -0.210 8.246 8.280 0.289 -0.002 0.520 53 K N -2.101 117.949 120.400 -0.583 0.000 2.296 53 K HA -0.164 3.548 4.320 -1.014 0.000 0.200 53 K C 1.825 178.256 176.600 -0.282 0.000 1.048 53 K CA 1.327 57.241 56.287 -0.621 0.000 0.966 53 K CB -0.328 32.050 32.500 -0.203 0.000 0.754 53 K HN 0.084 8.212 8.250 0.046 0.150 0.466 54 E N -0.685 119.421 120.200 -0.158 0.000 2.230 54 E HA -0.161 4.132 4.350 -0.095 0.000 0.192 54 E C 2.203 178.741 176.600 -0.103 0.000 0.987 54 E CA 2.169 58.510 56.400 -0.099 0.000 0.841 54 E CB -0.137 29.530 29.700 -0.054 0.000 0.783 54 E HN -0.508 7.551 8.360 -0.112 0.234 0.481 55 A N -0.286 122.465 122.820 -0.116 0.000 1.986 55 A HA -0.199 4.083 4.320 -0.063 0.000 0.220 55 A C 0.708 178.252 177.584 -0.067 0.000 1.171 55 A CA 3.093 55.081 52.037 -0.083 0.000 0.640 55 A CB -0.470 18.485 19.000 -0.076 0.000 0.811 55 A HN 0.507 8.338 8.150 -0.136 0.237 0.451 56 T N -5.577 108.911 114.554 -0.110 0.000 2.942 56 T HA -0.240 4.102 4.350 -0.013 0.000 0.265 56 T C 1.887 176.584 174.700 -0.004 0.000 1.062 56 T CA 2.614 64.677 62.100 -0.063 0.000 1.139 56 T CB 0.128 68.914 68.868 -0.136 0.000 0.883 56 T HN -0.556 7.550 8.240 -0.184 0.024 0.468 57 S N 2.481 118.156 115.700 -0.042 0.000 2.447 57 S HA -0.242 4.233 4.470 0.008 0.000 0.233 57 S C 1.546 176.132 174.600 -0.023 0.000 1.006 57 S CA 3.661 61.846 58.200 -0.025 0.000 0.957 57 S CB -0.696 62.464 63.200 -0.066 0.000 0.773 57 S HN -0.458 7.665 8.310 -0.084 0.137 0.507 58 T N 4.271 118.807 114.554 -0.030 0.000 2.918 58 T HA -0.309 3.972 4.350 -0.116 0.000 0.271 58 T C 0.872 175.562 174.700 -0.017 0.000 1.104 58 T CA 4.044 66.110 62.100 -0.057 0.000 1.114 58 T CB -0.459 68.376 68.868 -0.053 0.000 0.855 58 T HN -0.253 7.805 8.240 -0.033 0.162 0.518 59 F N 0.874 120.777 119.950 -0.077 0.000 2.179 59 F HA -0.033 4.469 4.527 -0.042 0.000 0.292 59 F C 1.610 177.390 175.800 -0.033 0.000 1.089 59 F CA 3.928 61.901 58.000 -0.046 0.000 1.295 59 F CB 0.424 39.405 39.000 -0.031 0.000 1.041 59 F HN -0.294 7.925 8.300 0.193 0.197 0.487 60 T N 1.637 116.335 114.554 0.240 0.000 3.043 60 T HA -0.233 4.236 4.350 0.198 0.000 0.263 60 T C 1.023 175.758 174.700 0.058 0.000 1.094 60 T CA 3.272 65.472 62.100 0.166 0.000 1.127 60 T CB -0.108 68.856 68.868 0.160 0.000 0.905 60 T HN -0.675 7.634 8.240 0.246 0.078 0.490 61 N N 1.456 120.094 118.700 -0.104 0.000 2.588 61 N HA -0.206 4.026 4.740 -0.847 0.000 0.190 61 N C 0.647 175.999 175.510 -0.264 0.000 1.094 61 N CA 2.498 55.263 53.050 -0.474 0.000 0.921 61 N CB 0.086 38.302 38.487 -0.453 0.000 0.959 61 N HN 0.596 8.786 8.380 -0.065 0.151 0.448 62 I N -6.835 113.718 120.570 -0.027 0.000 3.854 62 I HA -0.005 4.214 4.170 0.080 0.000 0.312 62 I C 0.269 176.467 176.117 0.136 0.000 1.273 62 I CA 0.625 61.949 61.300 0.040 0.000 1.298 62 I CB 0.493 38.431 38.000 -0.102 0.000 1.071 62 I HN -0.933 7.146 8.210 -0.048 0.101 0.428 63 T N 0.768 115.430 114.554 0.180 0.000 2.959 63 T HA 0.281 4.683 4.350 0.087 0.000 0.254 63 T C 1.634 176.449 174.700 0.192 0.000 1.003 63 T CA 1.698 63.880 62.100 0.138 0.000 0.950 63 T CB 2.225 71.146 68.868 0.087 0.000 1.090 63 T HN 0.051 8.196 8.240 0.170 0.197 0.503 64 Y N 2.598 122.900 120.300 0.002 0.000 2.639 64 Y HA -0.278 4.280 4.550 0.012 0.000 0.289 64 Y C 0.425 176.325 175.900 0.000 0.000 1.155 64 Y CA 0.127 58.231 58.100 0.006 0.000 1.379 64 Y CB -1.919 36.545 38.460 0.006 0.000 0.967 64 Y HN 0.721 9.208 8.280 0.523 0.107 0.569 65 R N -1.114 119.137 120.500 -0.415 0.000 2.280 65 R HA -0.114 3.751 4.340 -0.792 0.000 0.207 65 R C 0.778 176.940 176.300 -0.229 0.000 1.043 65 R CA -0.047 55.755 56.100 -0.496 0.000 1.006 65 R CB -0.318 29.813 30.300 -0.282 0.000 0.885 65 R HN -0.126 8.012 8.270 -0.039 0.109 0.467 66 G N -1.273 107.454 108.800 -0.121 0.000 2.171 66 G HA2 -0.401 3.540 3.960 -0.032 0.000 0.238 66 G HA3 -0.401 3.514 3.960 -0.075 0.000 0.238 66 G C -0.494 174.378 174.900 -0.045 0.000 1.039 66 G CA -0.127 44.935 45.100 -0.064 0.000 0.759 66 G HN 0.078 8.138 8.290 -0.083 0.181 0.501 67 T N 0.000 114.533 114.554 -0.035 0.000 0.000 67 T HA 0.000 4.339 4.350 -0.018 0.000 0.000 67 T CA 0.000 62.086 62.100 -0.023 0.000 0.000 67 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 67 T HN 0.000 8.221 8.240 -0.031 0.000 0.000