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_B DATA FIRST_RESID 5 DATA SEQUENCE SEEVERKLKE FVRRHQEITQ ETLHEYAQKL GLNQQAIEQF FREFEQ 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.607 174.600 0.011 0.000 1.055 5 S CA 0.000 58.205 58.200 0.008 0.000 1.107 5 S CB 0.000 63.203 63.200 0.006 0.000 0.593 6 E N 1.552 121.759 120.200 0.011 0.000 2.107 6 E HA -0.079 4.271 4.350 0.000 0.000 0.191 6 E C 1.817 178.428 176.600 0.018 0.000 0.982 6 E CA 1.636 58.044 56.400 0.014 0.000 0.809 6 E CB -0.230 29.477 29.700 0.011 0.000 0.756 6 E HN 0.820 nan 8.360 nan 0.000 0.459 7 E N 0.886 121.097 120.200 0.019 0.000 2.107 7 E HA -0.102 4.248 4.350 0.000 0.000 0.191 7 E C 2.019 178.640 176.600 0.035 0.000 0.982 7 E CA 1.062 57.477 56.400 0.025 0.000 0.809 7 E CB -0.207 29.506 29.700 0.022 0.000 0.756 7 E HN -0.030 nan 8.360 nan 0.000 0.459 8 V N 1.111 121.043 119.914 0.030 0.000 2.358 8 V HA -0.214 3.906 4.120 0.000 0.000 0.246 8 V C 2.819 178.939 176.094 0.044 0.000 1.047 8 V CA 2.470 64.792 62.300 0.035 0.000 1.035 8 V CB -1.322 30.512 31.823 0.019 0.000 0.658 8 V HN 0.625 nan 8.190 nan 0.000 0.452 9 E N 0.333 120.553 120.200 0.033 0.000 2.118 9 E HA -0.284 4.066 4.350 0.000 0.000 0.195 9 E C 2.215 178.842 176.600 0.046 0.000 0.992 9 E CA 1.708 58.129 56.400 0.035 0.000 0.804 9 E CB -0.579 29.135 29.700 0.023 0.000 0.741 9 E HN 0.671 nan 8.360 nan 0.000 0.458 10 R N -0.772 119.753 120.500 0.042 0.000 2.092 10 R HA -0.033 4.307 4.340 0.000 0.000 0.231 10 R C 2.581 178.919 176.300 0.063 0.000 1.119 10 R CA 1.505 57.629 56.100 0.041 0.000 0.970 10 R CB -0.093 30.223 30.300 0.027 0.000 0.864 10 R HN 0.289 nan 8.270 nan 0.000 0.440 11 K N 0.466 120.926 120.400 0.099 0.000 2.103 11 K HA -0.055 4.265 4.320 0.000 0.000 0.204 11 K C 1.780 178.575 176.600 0.326 0.000 1.052 11 K CA 0.775 57.173 56.287 0.185 0.000 0.945 11 K CB 0.001 32.633 32.500 0.219 0.000 0.722 11 K HN -0.017 nan 8.250 nan 0.000 0.443 12 L N 1.073 122.431 121.223 0.225 0.000 2.093 12 L HA -0.116 4.224 4.340 0.000 0.000 0.208 12 L C 1.904 178.878 176.870 0.173 0.000 1.085 12 L CA 1.620 56.593 54.840 0.221 0.000 0.755 12 L CB -0.877 41.242 42.059 0.099 0.000 0.904 12 L HN 0.174 nan 8.230 nan 0.000 0.435 13 K N -0.083 120.377 120.400 0.100 0.000 2.063 13 K HA -0.231 4.089 4.320 0.000 0.000 0.208 13 K C 1.978 178.593 176.600 0.026 0.000 1.048 13 K CA 1.276 57.595 56.287 0.054 0.000 0.928 13 K CB -0.101 32.417 32.500 0.030 0.000 0.713 13 K HN 0.224 nan 8.250 nan 0.000 0.442 14 E N 0.307 120.497 120.200 -0.017 0.000 2.106 14 E HA -0.094 4.256 4.350 0.000 0.000 0.192 14 E C 1.853 178.299 176.600 -0.256 0.000 0.984 14 E CA 1.061 57.368 56.400 -0.156 0.000 0.806 14 E CB -0.266 29.287 29.700 -0.246 0.000 0.750 14 E HN 0.202 nan 8.360 nan 0.000 0.458 15 F N -0.348 119.613 119.950 0.019 0.000 2.134 15 F HA -0.161 4.366 4.527 0.000 0.000 0.299 15 F C 2.350 178.178 175.800 0.047 0.000 1.097 15 F CA 1.165 59.181 58.000 0.028 0.000 1.264 15 F CB -0.520 38.490 39.000 0.015 0.000 1.001 15 F HN -0.054 nan 8.300 nan 0.000 0.479 16 V N 0.044 120.058 119.914 0.167 0.000 2.343 16 V HA -0.277 3.844 4.120 0.000 0.000 0.247 16 V C 2.518 178.676 176.094 0.106 0.000 1.051 16 V CA 1.883 64.253 62.300 0.117 0.000 1.036 16 V CB -0.627 31.238 31.823 0.070 0.000 0.654 16 V HN 0.264 nan 8.190 nan 0.000 0.451 17 R N -0.190 120.338 120.500 0.046 0.000 2.081 17 R HA -0.141 4.199 4.340 0.000 0.000 0.235 17 R C 2.575 178.882 176.300 0.012 0.000 1.131 17 R CA 1.282 57.393 56.100 0.019 0.000 0.960 17 R CB -0.137 30.152 30.300 -0.019 0.000 0.856 17 R HN 0.325 nan 8.270 nan 0.000 0.436 18 R N -0.539 119.953 120.500 -0.013 0.000 2.092 18 R HA -0.154 4.186 4.340 0.000 0.000 0.231 18 R C 2.130 178.448 176.300 0.029 0.000 1.119 18 R CA 1.780 57.865 56.100 -0.024 0.000 0.970 18 R CB -0.889 29.364 30.300 -0.078 0.000 0.864 18 R HN 0.523 nan 8.270 nan 0.000 0.440 19 H N 0.609 119.688 119.070 0.015 0.000 2.357 19 H HA -0.102 4.454 4.556 0.000 0.000 0.301 19 H C 2.217 177.545 175.328 0.000 0.000 1.082 19 H CA 2.134 58.196 56.048 0.023 0.000 1.342 19 H CB 0.037 29.826 29.762 0.043 0.000 1.389 19 H HN 0.194 nan 8.280 nan 0.000 0.511 20 Q N 0.239 120.083 119.800 0.073 0.000 2.084 20 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 20 Q C 2.425 178.373 176.000 -0.086 0.000 0.978 20 Q CA 1.977 57.781 55.803 0.003 0.000 0.844 20 Q CB -0.093 28.683 28.738 0.063 0.000 0.898 20 Q HN 0.727 nan 8.270 nan 0.000 0.426 21 E N 0.020 120.183 120.200 -0.062 0.000 2.051 21 E HA -0.199 4.151 4.350 0.000 0.000 0.192 21 E C 1.946 178.483 176.600 -0.105 0.000 0.991 21 E CA 1.317 57.676 56.400 -0.067 0.000 0.799 21 E CB -0.169 29.506 29.700 -0.042 0.000 0.748 21 E HN 0.503 nan 8.360 nan 0.000 0.449 22 I N 0.864 121.360 120.570 -0.124 0.000 2.208 22 I HA -0.291 3.879 4.170 0.000 0.000 0.245 22 I C 2.454 178.461 176.117 -0.183 0.000 1.097 22 I CA 1.562 62.779 61.300 -0.138 0.000 1.363 22 I CB -0.387 37.532 38.000 -0.134 0.000 1.051 22 I HN 0.181 nan 8.210 nan 0.000 0.413 23 T N -0.495 113.901 114.554 -0.264 0.000 2.737 23 T HA -0.252 4.098 4.350 0.000 0.000 0.265 23 T C 1.827 176.409 174.700 -0.197 0.000 1.038 23 T CA 1.526 63.484 62.100 -0.237 0.000 1.144 23 T CB -0.246 68.460 68.868 -0.271 0.000 0.866 23 T HN 0.278 nan 8.240 nan 0.000 0.434 24 Q N 0.915 120.586 119.800 -0.214 0.000 2.084 24 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 24 Q C 2.251 177.935 176.000 -0.526 0.000 0.978 24 Q CA 1.400 56.999 55.803 -0.341 0.000 0.844 24 Q CB -0.115 28.480 28.738 -0.239 0.000 0.898 24 Q HN 0.376 nan 8.270 nan 0.000 0.426 25 E N -0.706 119.335 120.200 -0.265 0.000 2.150 25 E HA -0.115 4.235 4.350 0.000 0.000 0.193 25 E C 1.978 178.525 176.600 -0.088 0.000 0.985 25 E CA 1.511 57.831 56.400 -0.134 0.000 0.814 25 E CB -0.156 29.521 29.700 -0.037 0.000 0.752 25 E HN 0.401 nan 8.360 nan 0.000 0.466 26 T N 1.822 116.314 114.554 -0.104 0.000 2.777 26 T HA -0.062 4.288 4.350 0.000 0.000 0.266 26 T C 2.124 176.825 174.700 0.001 0.000 1.040 26 T CA 0.617 62.684 62.100 -0.055 0.000 1.141 26 T CB -0.175 68.639 68.868 -0.090 0.000 0.868 26 T HN 0.075 nan 8.240 nan 0.000 0.444 27 L N 0.020 121.214 121.223 -0.049 0.000 2.042 27 L HA -0.158 4.182 4.340 0.000 0.000 0.210 27 L C 2.476 179.417 176.870 0.119 0.000 1.076 27 L CA 1.631 56.499 54.840 0.046 0.000 0.749 27 L CB -0.576 41.456 42.059 -0.045 0.000 0.893 27 L HN 0.484 nan 8.230 nan 0.000 0.432 28 H N -1.214 117.892 119.070 0.059 0.000 2.353 28 H HA -0.207 4.349 4.556 0.000 0.000 0.300 28 H C 2.236 177.597 175.328 0.055 0.000 1.090 28 H CA 1.306 57.379 56.048 0.042 0.000 1.327 28 H CB 0.202 29.978 29.762 0.023 0.000 1.383 28 H HN 0.361 nan 8.280 nan 0.000 0.508 29 E N 0.385 120.699 120.200 0.189 0.000 2.077 29 E HA -0.226 4.124 4.350 0.000 0.000 0.193 29 E C 1.873 178.581 176.600 0.179 0.000 0.989 29 E CA 0.809 57.293 56.400 0.140 0.000 0.800 29 E CB -0.088 29.669 29.700 0.096 0.000 0.746 29 E HN 0.419 nan 8.360 nan 0.000 0.452 30 Y N 0.975 121.292 120.300 0.029 0.000 2.145 30 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 30 Y C 2.087 178.003 175.900 0.027 0.000 1.145 30 Y CA 1.469 59.580 58.100 0.019 0.000 1.148 30 Y CB -0.946 37.519 38.460 0.008 0.000 0.981 30 Y HN 0.140 nan 8.280 nan 0.000 0.507 31 A N 0.267 123.108 122.820 0.035 0.000 1.908 31 A HA -0.260 4.060 4.320 0.000 0.000 0.218 31 A C 2.327 179.892 177.584 -0.032 0.000 1.181 31 A CA 1.912 53.907 52.037 -0.070 0.000 0.627 31 A CB -0.918 18.089 19.000 0.012 0.000 0.818 31 A HN 0.620 nan 8.150 nan 0.000 0.445 32 Q N -0.119 119.697 119.800 0.028 0.000 2.084 32 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 32 Q C 1.967 177.977 176.000 0.017 0.000 0.978 32 Q CA 1.918 57.734 55.803 0.022 0.000 0.844 32 Q CB -0.144 28.617 28.738 0.039 0.000 0.898 32 Q HN 0.720 nan 8.270 nan 0.000 0.426 33 K N 0.060 120.484 120.400 0.041 0.000 2.062 33 K HA -0.048 4.272 4.320 0.000 0.000 0.205 33 K C 2.290 178.898 176.600 0.012 0.000 1.051 33 K CA 0.919 57.234 56.287 0.046 0.000 0.941 33 K CB -0.066 32.494 32.500 0.099 0.000 0.719 33 K HN 0.219 nan 8.250 nan 0.000 0.440 34 L N 0.188 121.386 121.223 -0.043 0.000 2.131 34 L HA -0.123 4.217 4.340 0.000 0.000 0.210 34 L C 2.512 179.348 176.870 -0.057 0.000 1.092 34 L CA 1.255 56.043 54.840 -0.087 0.000 0.759 34 L CB -0.864 41.057 42.059 -0.230 0.000 0.903 34 L HN 0.355 nan 8.230 nan 0.000 0.435 35 G N 0.320 109.091 108.800 -0.049 0.000 2.446 35 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 35 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 35 G C 1.636 176.530 174.900 -0.009 0.000 1.168 35 G CA 0.537 45.620 45.100 -0.029 0.000 0.771 35 G HN 0.222 nan 8.290 nan 0.000 0.551 36 L N 0.421 121.644 121.223 -0.001 0.000 2.083 36 L HA -0.119 4.222 4.340 0.000 0.000 0.209 36 L C 2.716 179.595 176.870 0.014 0.000 1.083 36 L CA 1.270 56.116 54.840 0.009 0.000 0.752 36 L CB -0.432 41.635 42.059 0.014 0.000 0.899 36 L HN 0.363 nan 8.230 nan 0.000 0.433 37 N N -0.128 118.578 118.700 0.010 0.000 2.142 37 N HA -0.260 4.480 4.740 0.000 0.000 0.186 37 N C 1.955 177.476 175.510 0.019 0.000 1.023 37 N CA 1.241 54.299 53.050 0.014 0.000 0.852 37 N CB 0.100 38.593 38.487 0.010 0.000 0.998 37 N HN 0.406 nan 8.380 nan 0.000 0.424 38 Q N 0.525 120.330 119.800 0.008 0.000 2.079 38 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 38 Q C 1.975 177.995 176.000 0.033 0.000 0.974 38 Q CA 1.304 57.115 55.803 0.013 0.000 0.840 38 Q CB 0.100 28.834 28.738 -0.008 0.000 0.898 38 Q HN 0.463 nan 8.270 nan 0.000 0.430 39 Q N -0.364 119.453 119.800 0.027 0.000 2.170 39 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 39 Q C 1.988 178.026 176.000 0.063 0.000 0.976 39 Q CA 1.383 57.209 55.803 0.039 0.000 0.858 39 Q CB -0.148 28.605 28.738 0.025 0.000 0.907 39 Q HN 0.474 nan 8.270 nan 0.000 0.433 40 A N 0.527 123.383 122.820 0.060 0.000 1.898 40 A HA -0.168 4.152 4.320 0.000 0.000 0.216 40 A C 2.009 179.674 177.584 0.136 0.000 1.181 40 A CA 1.163 53.245 52.037 0.076 0.000 0.620 40 A CB -0.399 18.629 19.000 0.047 0.000 0.819 40 A HN 0.376 nan 8.150 nan 0.000 0.442 41 I N -0.061 120.595 120.570 0.144 0.000 2.500 41 I HA -0.113 4.057 4.170 0.000 0.000 0.252 41 I C 2.053 178.391 176.117 0.368 0.000 1.142 41 I CA 1.403 62.858 61.300 0.259 0.000 1.451 41 I CB -0.246 37.871 38.000 0.195 0.000 1.093 41 I HN 0.422 nan 8.210 nan 0.000 0.430 42 E N -0.206 120.120 120.200 0.211 0.000 2.110 42 E HA -0.260 4.090 4.350 0.000 0.000 0.193 42 E C 2.133 178.854 176.600 0.203 0.000 0.988 42 E CA 1.221 57.733 56.400 0.187 0.000 0.804 42 E CB -0.149 29.605 29.700 0.089 0.000 0.745 42 E HN 0.612 nan 8.360 nan 0.000 0.458 43 Q N -0.164 119.731 119.800 0.160 0.000 2.084 43 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 43 Q C 2.024 178.078 176.000 0.090 0.000 0.978 43 Q CA 1.150 57.014 55.803 0.102 0.000 0.844 43 Q CB -0.197 28.588 28.738 0.079 0.000 0.898 43 Q HN 0.262 nan 8.270 nan 0.000 0.426 44 F N 0.330 120.291 119.950 0.018 0.000 2.095 44 F HA -0.229 4.298 4.527 0.000 0.000 0.298 44 F C 1.575 177.232 175.800 -0.238 0.000 1.104 44 F CA 1.423 59.355 58.000 -0.114 0.000 1.232 44 F CB -0.253 38.704 39.000 -0.072 0.000 0.987 44 F HN -0.041 nan 8.300 nan 0.000 0.475 45 F N 0.514 120.402 119.950 -0.102 0.000 2.259 45 F HA -0.020 4.507 4.527 0.000 0.000 0.298 45 F C 2.424 178.153 175.800 -0.119 0.000 1.088 45 F CA 1.098 59.049 58.000 -0.082 0.000 1.358 45 F CB -0.442 38.658 39.000 0.167 0.000 1.040 45 F HN -0.188 nan 8.300 nan 0.000 0.505 46 R N 0.400 120.924 120.500 0.041 0.000 2.237 46 R HA -0.137 4.203 4.340 0.000 0.000 0.219 46 R C 1.714 177.939 176.300 -0.126 0.000 1.080 46 R CA 1.076 57.175 56.100 -0.001 0.000 0.995 46 R CB -0.442 29.867 30.300 0.016 0.000 0.875 46 R HN 0.438 nan 8.270 nan 0.000 0.462 47 E N -0.048 119.951 120.200 -0.335 0.000 2.265 47 E HA -0.168 4.182 4.350 0.000 0.000 0.196 47 E C 1.232 177.573 176.600 -0.432 0.000 0.996 47 E CA 0.959 57.097 56.400 -0.435 0.000 0.832 47 E CB -0.119 29.200 29.700 -0.636 0.000 0.756 47 E HN 0.394 nan 8.360 nan 0.000 0.491 48 F N 1.656 121.473 119.950 -0.222 0.000 2.604 48 F HA -0.009 4.518 4.527 0.000 0.000 0.298 48 F C 0.929 176.680 175.800 -0.081 0.000 1.131 48 F CA 0.093 57.997 58.000 -0.161 0.000 1.457 48 F CB 0.026 38.931 39.000 -0.159 0.000 1.095 48 F HN -0.156 nan 8.300 nan 0.000 0.574 49 E N 1.274 121.520 120.200 0.075 0.000 2.360 49 E HA 0.244 4.595 4.350 0.000 0.000 0.269 49 E C 0.674 177.288 176.600 0.023 0.000 1.022 49 E CA -0.240 56.191 56.400 0.052 0.000 0.887 49 E CB 0.557 30.277 29.700 0.034 0.000 0.990 49 E HN 0.325 nan 8.360 nan 0.000 0.426 50 Q N 0.000 119.815 119.800 0.025 0.000 2.315 50 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 50 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 50 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 50 Q HN 0.000 nan 8.270 nan 0.000 0.481