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 1y66_1_C DATA FIRST_RESID 3 DATA SEQUENCE QWSEEVERKL KEFVRRHQEI TQETLHEYAQ KLGLNQQAIE QFFR 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.079 176.000 0.132 0.000 1.003 3 Q CA 0.000 55.858 55.803 0.093 0.000 1.022 3 Q CB 0.000 28.803 28.738 0.109 0.000 1.108 4 W N 2.438 123.737 121.300 -0.001 0.000 2.433 4 W HA 0.635 5.295 4.660 -0.000 0.000 0.315 4 W C -0.705 175.814 176.519 -0.000 0.000 1.087 4 W CA -0.102 57.243 57.345 -0.000 0.000 1.205 4 W CB 1.738 31.199 29.460 0.001 0.000 1.288 4 W HN -0.099 nan 8.180 nan 0.000 0.504 5 S N 4.538 120.149 115.700 -0.149 0.000 2.520 5 S HA 0.117 4.587 4.470 -0.000 0.000 0.324 5 S C 0.896 175.500 174.600 0.006 0.000 1.069 5 S CA -0.376 57.803 58.200 -0.035 0.000 1.121 5 S CB 0.845 63.987 63.200 -0.097 0.000 0.971 5 S HN 0.522 nan 8.310 nan 0.000 0.463 6 E N 3.196 123.527 120.200 0.218 0.000 2.110 6 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 6 E C 1.579 178.237 176.600 0.096 0.000 0.988 6 E CA 1.054 57.586 56.400 0.219 0.000 0.804 6 E CB -0.009 29.804 29.700 0.187 0.000 0.745 6 E HN 0.901 nan 8.360 nan 0.000 0.458 7 E N 0.515 120.746 120.200 0.052 0.000 2.051 7 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 7 E C 2.153 178.751 176.600 -0.005 0.000 0.991 7 E CA 1.141 57.555 56.400 0.024 0.000 0.799 7 E CB 0.199 29.906 29.700 0.012 0.000 0.748 7 E HN -0.004 nan 8.360 nan 0.000 0.449 8 V N 1.548 121.434 119.914 -0.047 0.000 2.295 8 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 8 V C 2.473 178.519 176.094 -0.080 0.000 1.049 8 V CA 2.265 64.513 62.300 -0.086 0.000 1.024 8 V CB -0.654 31.079 31.823 -0.148 0.000 0.648 8 V HN 0.411 nan 8.190 nan 0.000 0.447 9 E N 0.332 120.479 120.200 -0.089 0.000 2.070 9 E HA -0.282 4.067 4.350 -0.000 0.000 0.197 9 E C 2.438 179.061 176.600 0.037 0.000 1.004 9 E CA 1.739 58.124 56.400 -0.025 0.000 0.805 9 E CB -0.085 29.676 29.700 0.101 0.000 0.744 9 E HN 0.544 nan 8.360 nan 0.000 0.451 10 R N -0.092 120.439 120.500 0.052 0.000 2.090 10 R HA -0.027 4.312 4.340 -0.000 0.000 0.228 10 R C 2.542 178.874 176.300 0.053 0.000 1.110 10 R CA 0.913 57.049 56.100 0.060 0.000 0.973 10 R CB -0.039 30.297 30.300 0.060 0.000 0.869 10 R HN 0.027 nan 8.270 nan 0.000 0.440 11 K N 0.908 121.330 120.400 0.036 0.000 2.057 11 K HA -0.091 4.228 4.320 -0.000 0.000 0.206 11 K C 2.122 178.766 176.600 0.074 0.000 1.050 11 K CA 1.007 57.319 56.287 0.042 0.000 0.935 11 K CB -0.237 32.269 32.500 0.010 0.000 0.715 11 K HN 0.222 nan 8.250 nan 0.000 0.439 12 L N 0.941 122.194 121.223 0.049 0.000 2.056 12 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 12 L C 2.361 179.325 176.870 0.156 0.000 1.078 12 L CA 1.333 56.228 54.840 0.091 0.000 0.749 12 L CB -0.187 41.887 42.059 0.025 0.000 0.901 12 L HN 0.156 nan 8.230 nan 0.000 0.433 13 K N -0.466 119.995 120.400 0.101 0.000 2.097 13 K HA -0.234 4.086 4.320 -0.000 0.000 0.205 13 K C 1.969 178.622 176.600 0.089 0.000 1.050 13 K CA 1.324 57.665 56.287 0.090 0.000 0.938 13 K CB 0.001 32.545 32.500 0.073 0.000 0.718 13 K HN 0.106 nan 8.250 nan 0.000 0.442 14 E N 0.724 120.984 120.200 0.100 0.000 2.107 14 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 14 E C 1.614 178.286 176.600 0.120 0.000 0.982 14 E CA 0.848 57.302 56.400 0.090 0.000 0.809 14 E CB -0.225 29.523 29.700 0.081 0.000 0.756 14 E HN 0.245 nan 8.360 nan 0.000 0.459 15 F N 0.141 120.103 119.950 0.020 0.000 2.095 15 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 15 F C 1.875 177.704 175.800 0.048 0.000 1.104 15 F CA 1.596 59.611 58.000 0.026 0.000 1.232 15 F CB -0.562 38.441 39.000 0.005 0.000 0.987 15 F HN -0.037 nan 8.300 nan 0.000 0.475 16 V N 1.238 121.086 119.914 -0.110 0.000 2.358 16 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 16 V C 2.661 178.698 176.094 -0.095 0.000 1.047 16 V CA 2.112 64.290 62.300 -0.204 0.000 1.035 16 V CB -0.810 30.995 31.823 -0.029 0.000 0.658 16 V HN 0.341 nan 8.190 nan 0.000 0.452 17 R N -0.024 120.459 120.500 -0.029 0.000 2.083 17 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 17 R C 2.558 178.840 176.300 -0.030 0.000 1.137 17 R CA 1.601 57.694 56.100 -0.013 0.000 0.951 17 R CB -0.178 30.127 30.300 0.009 0.000 0.851 17 R HN 0.360 nan 8.270 nan 0.000 0.434 18 R N -0.842 119.634 120.500 -0.039 0.000 2.092 18 R HA -0.150 4.189 4.340 -0.000 0.000 0.231 18 R C 2.194 178.445 176.300 -0.081 0.000 1.119 18 R CA 1.661 57.736 56.100 -0.042 0.000 0.970 18 R CB -0.678 29.616 30.300 -0.009 0.000 0.864 18 R HN 0.503 nan 8.270 nan 0.000 0.440 19 H N 0.789 119.714 119.070 -0.243 0.000 2.353 19 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 19 H C 2.210 177.451 175.328 -0.146 0.000 1.090 19 H CA 2.176 58.076 56.048 -0.247 0.000 1.327 19 H CB 0.085 29.593 29.762 -0.425 0.000 1.383 19 H HN 0.053 nan 8.280 nan 0.000 0.508 20 Q N 0.671 120.421 119.800 -0.084 0.000 2.079 20 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 20 Q C 2.392 178.319 176.000 -0.122 0.000 0.974 20 Q CA 2.110 57.860 55.803 -0.088 0.000 0.840 20 Q CB -0.220 28.516 28.738 -0.004 0.000 0.898 20 Q HN 0.733 nan 8.270 nan 0.000 0.430 21 E N -0.365 119.780 120.200 -0.093 0.000 2.047 21 E HA -0.169 4.180 4.350 -0.000 0.000 0.191 21 E C 1.926 178.474 176.600 -0.087 0.000 0.987 21 E CA 1.331 57.689 56.400 -0.070 0.000 0.799 21 E CB -0.223 29.450 29.700 -0.045 0.000 0.752 21 E HN 0.531 nan 8.360 nan 0.000 0.449 22 I N 0.892 121.389 120.570 -0.122 0.000 2.208 22 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 22 I C 2.442 178.471 176.117 -0.146 0.000 1.097 22 I CA 1.547 62.773 61.300 -0.123 0.000 1.363 22 I CB -0.427 37.490 38.000 -0.139 0.000 1.051 22 I HN 0.196 nan 8.210 nan 0.000 0.413 23 T N -0.033 114.381 114.554 -0.235 0.000 2.708 23 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 23 T C 1.889 176.537 174.700 -0.086 0.000 1.037 23 T CA 1.354 63.337 62.100 -0.195 0.000 1.146 23 T CB -0.273 68.431 68.868 -0.273 0.000 0.865 23 T HN 0.408 nan 8.240 nan 0.000 0.435 24 Q N 0.563 120.321 119.800 -0.070 0.000 2.084 24 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 24 Q C 2.441 178.453 176.000 0.020 0.000 0.978 24 Q CA 1.342 57.132 55.803 -0.021 0.000 0.844 24 Q CB -0.137 28.581 28.738 -0.033 0.000 0.898 24 Q HN 0.634 nan 8.270 nan 0.000 0.426 25 E N -0.288 119.916 120.200 0.007 0.000 2.072 25 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 25 E C 2.009 178.654 176.600 0.076 0.000 0.985 25 E CA 1.430 57.864 56.400 0.057 0.000 0.801 25 E CB 0.043 29.759 29.700 0.026 0.000 0.750 25 E HN 0.261 nan 8.360 nan 0.000 0.452 26 T N 1.452 116.019 114.554 0.021 0.000 2.746 26 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 26 T C 1.920 176.659 174.700 0.065 0.000 1.039 26 T CA 0.755 62.863 62.100 0.014 0.000 1.142 26 T CB -0.141 68.699 68.868 -0.047 0.000 0.866 26 T HN 0.075 nan 8.240 nan 0.000 0.444 27 L N 0.065 121.334 121.223 0.077 0.000 2.141 27 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 27 L C 2.561 179.538 176.870 0.179 0.000 1.094 27 L CA 1.336 56.261 54.840 0.141 0.000 0.763 27 L CB -0.444 41.675 42.059 0.099 0.000 0.908 27 L HN 0.334 nan 8.230 nan 0.000 0.437 28 H N 0.027 119.129 119.070 0.052 0.000 2.363 28 H HA -0.195 4.361 4.556 -0.000 0.000 0.301 28 H C 2.174 177.531 175.328 0.048 0.000 1.074 28 H CA 1.984 58.054 56.048 0.037 0.000 1.354 28 H CB 0.165 29.937 29.762 0.017 0.000 1.397 28 H HN 0.328 nan 8.280 nan 0.000 0.516 29 E N -1.083 119.100 120.200 -0.027 0.000 2.110 29 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 29 E C 1.794 178.401 176.600 0.012 0.000 0.988 29 E CA 0.986 57.340 56.400 -0.076 0.000 0.804 29 E CB -0.341 29.364 29.700 0.008 0.000 0.745 29 E HN 0.557 nan 8.360 nan 0.000 0.458 30 Y N 0.925 121.184 120.300 -0.068 0.000 2.181 30 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 30 Y C 2.063 177.929 175.900 -0.055 0.000 1.146 30 Y CA 1.448 59.519 58.100 -0.048 0.000 1.164 30 Y CB -0.800 37.645 38.460 -0.026 0.000 0.982 30 Y HN 0.148 nan 8.280 nan 0.000 0.515 31 A N 0.088 122.860 122.820 -0.082 0.000 1.902 31 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 31 A C 2.163 179.647 177.584 -0.166 0.000 1.181 31 A CA 1.827 53.764 52.037 -0.168 0.000 0.623 31 A CB -0.732 18.228 19.000 -0.066 0.000 0.818 31 A HN 0.642 nan 8.150 nan 0.000 0.443 32 Q N -0.271 119.418 119.800 -0.184 0.000 2.030 32 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 32 Q C 2.152 178.084 176.000 -0.114 0.000 0.986 32 Q CA 1.859 57.560 55.803 -0.170 0.000 0.843 32 Q CB -0.240 28.363 28.738 -0.225 0.000 0.904 32 Q HN 0.643 nan 8.270 nan 0.000 0.420 33 K N 0.519 120.864 120.400 -0.092 0.000 2.026 33 K HA -0.108 4.211 4.320 -0.000 0.000 0.208 33 K C 2.165 178.713 176.600 -0.087 0.000 1.048 33 K CA 0.999 57.250 56.287 -0.059 0.000 0.929 33 K CB -0.174 32.325 32.500 -0.002 0.000 0.713 33 K HN 0.167 nan 8.250 nan 0.000 0.439 34 L N 0.276 121.401 121.223 -0.163 0.000 2.083 34 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 34 L C 2.562 179.358 176.870 -0.123 0.000 1.083 34 L CA 1.382 56.110 54.840 -0.187 0.000 0.752 34 L CB -0.902 40.949 42.059 -0.347 0.000 0.899 34 L HN 0.380 nan 8.230 nan 0.000 0.433 35 G N 0.118 108.849 108.800 -0.114 0.000 2.418 35 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 35 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 35 G C 1.633 176.503 174.900 -0.051 0.000 1.158 35 G CA 0.494 45.549 45.100 -0.074 0.000 0.771 35 G HN 0.229 nan 8.290 nan 0.000 0.545 36 L N 0.406 121.597 121.223 -0.053 0.000 2.083 36 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 36 L C 2.696 179.546 176.870 -0.033 0.000 1.083 36 L CA 1.238 56.055 54.840 -0.037 0.000 0.752 36 L CB -0.396 41.641 42.059 -0.036 0.000 0.899 36 L HN 0.345 nan 8.230 nan 0.000 0.433 37 N N -0.161 118.515 118.700 -0.041 0.000 2.171 37 N HA -0.245 4.495 4.740 -0.000 0.000 0.184 37 N C 1.978 177.470 175.510 -0.029 0.000 1.021 37 N CA 1.105 54.133 53.050 -0.037 0.000 0.854 37 N CB 0.192 38.653 38.487 -0.042 0.000 0.994 37 N HN 0.262 nan 8.380 nan 0.000 0.426 38 Q N 1.458 121.241 119.800 -0.028 0.000 2.079 38 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 38 Q C 2.129 178.136 176.000 0.011 0.000 0.974 38 Q CA 1.882 57.681 55.803 -0.007 0.000 0.840 38 Q CB -0.334 28.394 28.738 -0.016 0.000 0.898 38 Q HN 0.568 nan 8.270 nan 0.000 0.430 39 Q N -1.098 118.702 119.800 0.001 0.000 2.224 39 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 39 Q C 1.758 177.767 176.000 0.014 0.000 0.970 39 Q CA 1.319 57.129 55.803 0.012 0.000 0.865 39 Q CB -0.305 28.434 28.738 0.003 0.000 0.922 39 Q HN 0.357 nan 8.270 nan 0.000 0.445 40 A N 1.009 123.828 122.820 -0.001 0.000 1.897 40 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 40 A C 2.045 179.622 177.584 -0.011 0.000 1.181 40 A CA 1.110 53.141 52.037 -0.010 0.000 0.620 40 A CB -0.466 18.516 19.000 -0.029 0.000 0.821 40 A HN 0.443 nan 8.150 nan 0.000 0.443 41 I N 0.254 120.816 120.570 -0.014 0.000 2.394 41 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 41 I C 2.043 178.183 176.117 0.039 0.000 1.136 41 I CA 1.499 62.784 61.300 -0.025 0.000 1.425 41 I CB -0.299 37.709 38.000 0.013 0.000 1.079 41 I HN 0.440 nan 8.210 nan 0.000 0.425 42 E N -0.361 119.907 120.200 0.113 0.000 2.072 42 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 42 E C 2.134 178.820 176.600 0.143 0.000 0.982 42 E CA 1.221 57.744 56.400 0.205 0.000 0.803 42 E CB -0.255 29.527 29.700 0.137 0.000 0.755 42 E HN 0.679 nan 8.360 nan 0.000 0.453 43 Q N 0.456 120.295 119.800 0.064 0.000 2.472 43 Q HA -0.063 4.277 4.340 -0.000 0.000 0.208 43 Q C 1.559 177.564 176.000 0.009 0.000 0.958 43 Q CA 0.823 56.648 55.803 0.036 0.000 0.932 43 Q CB -0.947 27.806 28.738 0.026 0.000 1.007 43 Q HN 0.390 nan 8.270 nan 0.000 0.508 44 F N 0.123 119.941 119.950 -0.221 0.000 2.234 44 F HA 0.179 4.706 4.527 -0.000 0.000 0.299 44 F C 0.232 175.828 175.800 -0.339 0.000 1.087 44 F CA -0.103 57.687 58.000 -0.351 0.000 1.340 44 F CB 0.061 38.728 39.000 -0.555 0.000 1.031 44 F HN 0.198 nan 8.300 nan 0.000 0.500 45 F N 1.844 121.661 119.950 -0.222 0.000 2.368 45 F HA 0.608 5.135 4.527 0.000 0.000 0.362 45 F C 0.705 176.410 175.800 -0.159 0.000 1.137 45 F CA -0.177 57.653 58.000 -0.284 0.000 1.161 45 F CB -0.222 38.698 39.000 -0.133 0.000 1.265 45 F HN -0.004 nan 8.300 nan 0.000 0.530 46 R N 0.000 120.483 120.500 -0.028 0.000 0.000 46 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 46 R CA 0.000 56.007 56.100 -0.155 0.000 0.000 46 R CB 0.000 30.249 30.300 -0.085 0.000 0.000 46 R HN 0.000 nan 8.270 nan 0.000 0.000