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 3kvp_1_F DATA FIRST_RESID 20 DATA SEQUENCE PQPTSFPLEH NHFGVXEDGY IKIYEYNESR NEVKLKKEYA DD 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.326 177.300 0.043 0.000 1.155 20 P CA 0.000 63.129 63.100 0.048 0.000 0.800 20 P CB 0.000 31.722 31.700 0.037 0.000 0.726 21 Q N 1.874 121.705 119.800 0.051 0.000 3.087 21 Q HA 0.299 4.639 4.340 -0.000 0.000 0.195 21 Q C -2.836 173.199 176.000 0.058 0.000 0.853 21 Q CA -0.639 55.191 55.803 0.045 0.000 1.290 21 Q CB 0.818 29.579 28.738 0.039 0.000 1.614 21 Q HN 0.427 nan 8.270 nan 0.000 0.625 22 P HA 0.425 nan 4.420 nan 0.000 0.274 22 P C -0.793 176.553 177.300 0.076 0.000 1.231 22 P CA -0.197 62.947 63.100 0.074 0.000 0.790 22 P CB 1.582 33.317 31.700 0.059 0.000 0.951 23 T N -0.258 114.361 114.554 0.108 0.000 2.933 23 T HA 0.553 4.903 4.350 -0.000 0.000 0.305 23 T C -0.714 174.091 174.700 0.174 0.000 1.092 23 T CA -0.414 61.760 62.100 0.123 0.000 1.008 23 T CB 0.847 69.794 68.868 0.132 0.000 1.102 23 T HN 0.601 nan 8.240 nan 0.000 0.469 24 S N 2.833 118.623 115.700 0.150 0.000 2.671 24 S HA 0.991 5.461 4.470 -0.000 0.000 0.299 24 S C -1.101 173.627 174.600 0.213 0.000 1.116 24 S CA -0.835 57.430 58.200 0.108 0.000 0.912 24 S CB 1.613 64.813 63.200 -0.001 0.000 1.130 24 S HN 1.047 nan 8.310 nan 0.000 0.501 25 F N -2.381 117.652 119.950 0.138 0.000 2.678 25 F HA 0.837 5.364 4.527 -0.000 0.000 0.308 25 F C -3.369 172.529 175.800 0.164 0.000 1.118 25 F CA -2.040 56.028 58.000 0.112 0.000 0.959 25 F CB 0.770 39.826 39.000 0.094 0.000 1.305 25 F HN 0.485 nan 8.300 nan 0.000 0.443 26 P HA 0.619 nan 4.420 nan 0.000 0.282 26 P C -1.309 176.182 177.300 0.319 0.000 1.259 26 P CA -0.341 62.906 63.100 0.245 0.000 0.826 26 P CB 2.640 34.437 31.700 0.162 0.000 1.064 27 L N -0.201 121.176 121.223 0.257 0.000 2.250 27 L HA 0.436 4.776 4.340 -0.000 0.000 0.252 27 L C 0.799 177.729 176.870 0.099 0.000 1.054 27 L CA -1.188 53.772 54.840 0.199 0.000 0.856 27 L CB 1.373 43.567 42.059 0.226 0.000 1.443 27 L HN 0.313 nan 8.230 nan 0.000 0.427 28 E N -0.321 119.855 120.200 -0.040 0.000 2.425 28 E HA 0.037 4.387 4.350 -0.000 0.000 0.258 28 E C -0.634 175.873 176.600 -0.155 0.000 1.151 28 E CA -0.257 56.005 56.400 -0.231 0.000 0.958 28 E CB 0.038 29.428 29.700 -0.516 0.000 0.968 28 E HN 0.477 nan 8.360 nan 0.000 0.451 29 H N 1.460 120.587 119.070 0.095 0.000 2.527 29 H HA -0.232 4.324 4.556 -0.000 0.000 0.321 29 H C -0.045 175.485 175.328 0.336 0.000 1.092 29 H CA 0.974 57.117 56.048 0.158 0.000 1.118 29 H CB -2.114 27.706 29.762 0.096 0.000 1.536 29 H HN 0.824 nan 8.280 nan 0.000 0.407 30 N N -1.097 117.815 118.700 0.352 0.000 2.753 30 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 30 N C -0.245 175.516 175.510 0.420 0.000 1.097 30 N CA 0.781 54.048 53.050 0.362 0.000 0.786 30 N CB -0.364 38.311 38.487 0.314 0.000 1.137 30 N HN 0.517 nan 8.380 nan 0.000 0.566 31 H N -0.172 119.024 119.070 0.209 0.000 2.508 31 H HA 0.633 5.189 4.556 -0.000 0.000 0.358 31 H C 0.166 175.629 175.328 0.226 0.000 1.212 31 H CA 0.620 56.751 56.048 0.138 0.000 1.356 31 H CB 0.506 30.308 29.762 0.067 0.000 1.525 31 H HN 0.230 nan 8.280 nan 0.000 0.578 32 F N -2.491 117.550 119.950 0.152 0.000 2.773 32 F HA 0.722 5.249 4.527 0.000 0.000 0.314 32 F C -0.491 175.217 175.800 -0.153 0.000 1.160 32 F CA -1.020 56.958 58.000 -0.037 0.000 0.920 32 F CB 0.983 39.944 39.000 -0.066 0.000 1.323 32 F HN 0.692 nan 8.300 nan 0.000 0.457 33 G N 0.111 108.640 108.800 -0.451 0.000 2.619 33 G HA2 0.723 4.683 3.960 -0.000 0.000 0.296 33 G HA3 0.723 4.683 3.960 -0.000 0.000 0.296 33 G C -2.059 172.533 174.900 -0.513 0.000 1.334 33 G CA -0.574 44.122 45.100 -0.674 0.000 0.934 33 G HN 1.640 nan 8.290 nan 0.000 0.476 37 D N 3.113 123.609 120.400 0.160 0.000 3.133 37 D HA -0.181 4.459 4.640 -0.000 0.000 0.239 37 D C 0.827 177.298 176.300 0.284 0.000 1.136 37 D CA 2.273 56.380 54.000 0.179 0.000 0.898 37 D CB -0.799 40.092 40.800 0.151 0.000 0.959 37 D HN 0.955 nan 8.370 nan 0.000 0.415 38 G N 0.852 109.754 108.800 0.170 0.000 2.196 38 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.268 38 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.268 38 G C 0.081 174.960 174.900 -0.035 0.000 0.975 38 G CA 0.798 45.935 45.100 0.062 0.000 0.648 38 G HN 0.593 nan 8.290 nan 0.000 0.538 39 Y N -0.020 120.326 120.300 0.077 0.000 2.364 39 Y HA 0.659 5.209 4.550 -0.000 0.000 0.340 39 Y C 0.686 176.656 175.900 0.117 0.000 0.975 39 Y CA -1.191 56.963 58.100 0.089 0.000 1.089 39 Y CB 1.341 39.841 38.460 0.067 0.000 1.192 39 Y HN 0.087 nan 8.280 nan 0.000 0.454 40 I N 4.615 125.338 120.570 0.255 0.000 2.355 40 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 40 I C -0.693 175.555 176.117 0.218 0.000 0.999 40 I CA -0.882 60.569 61.300 0.251 0.000 1.163 40 I CB 1.244 39.387 38.000 0.238 0.000 1.316 40 I HN 0.478 nan 8.210 nan 0.000 0.454 41 K N 6.407 126.899 120.400 0.154 0.000 2.323 41 K HA 0.585 4.905 4.320 -0.000 0.000 0.259 41 K C -1.110 175.395 176.600 -0.159 0.000 0.947 41 K CA -0.883 55.379 56.287 -0.041 0.000 0.819 41 K CB 2.623 35.072 32.500 -0.086 0.000 1.109 41 K HN 0.326 nan 8.250 nan 0.000 0.429 42 I N 3.258 123.665 120.570 -0.271 0.000 2.359 42 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 42 I C -0.652 175.138 176.117 -0.544 0.000 0.987 42 I CA -0.445 60.707 61.300 -0.247 0.000 1.225 42 I CB 0.539 38.521 38.000 -0.030 0.000 1.366 42 I HN 0.462 nan 8.210 nan 0.000 0.466 43 Y N 2.979 122.941 120.300 -0.564 0.000 2.633 43 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 43 Y C -0.054 175.391 175.900 -0.759 0.000 1.045 43 Y CA -0.968 56.696 58.100 -0.726 0.000 1.098 43 Y CB 1.588 39.318 38.460 -1.218 0.000 1.296 43 Y HN 0.469 nan 8.280 nan 0.000 0.494 44 E N 0.705 120.669 120.200 -0.394 0.000 2.222 44 E HA 0.288 4.638 4.350 -0.000 0.000 0.267 44 E C -2.156 174.445 176.600 0.002 0.000 0.884 44 E CA -0.884 55.252 56.400 -0.439 0.000 0.764 44 E CB 1.585 30.870 29.700 -0.691 0.000 1.169 44 E HN 0.605 nan 8.360 nan 0.000 0.413 45 Y N 4.603 124.940 120.300 0.062 0.000 2.335 45 Y HA 0.319 4.869 4.550 -0.000 0.000 0.339 45 Y C -0.876 175.058 175.900 0.057 0.000 0.987 45 Y CA -0.995 57.175 58.100 0.116 0.000 1.140 45 Y CB 1.006 39.575 38.460 0.181 0.000 1.173 45 Y HN 0.474 nan 8.280 nan 0.000 0.486 46 N N 6.080 124.475 118.700 -0.508 0.000 2.558 46 N HA 0.025 4.765 4.740 -0.000 0.000 0.233 46 N C 0.854 175.886 175.510 -0.796 0.000 1.038 46 N CA 0.129 52.900 53.050 -0.466 0.000 0.934 46 N CB 0.670 39.012 38.487 -0.242 0.000 1.175 46 N HN 1.070 nan 8.380 nan 0.000 0.512 47 E N 1.995 121.734 120.200 -0.769 0.000 2.130 47 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 47 E C 1.197 177.654 176.600 -0.239 0.000 0.998 47 E CA 1.184 57.269 56.400 -0.525 0.000 0.806 47 E CB 0.201 29.863 29.700 -0.064 0.000 0.738 47 E HN 0.524 nan 8.360 nan 0.000 0.459 48 S N -0.178 115.416 115.700 -0.176 0.000 2.356 48 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 48 S C 1.855 176.403 174.600 -0.087 0.000 1.032 48 S CA 1.050 59.195 58.200 -0.092 0.000 1.005 48 S CB -0.100 63.058 63.200 -0.070 0.000 0.867 48 S HN 0.270 nan 8.310 nan 0.000 0.449 49 R N 0.740 121.167 120.500 -0.121 0.000 2.310 49 R HA 0.173 4.513 4.340 -0.000 0.000 0.202 49 R C 0.281 176.533 176.300 -0.079 0.000 0.933 49 R CA 0.333 56.383 56.100 -0.084 0.000 1.054 49 R CB -0.267 29.986 30.300 -0.078 0.000 0.985 49 R HN 0.449 nan 8.270 nan 0.000 0.489 50 N N 2.524 121.145 118.700 -0.133 0.000 2.705 50 N HA -0.220 4.520 4.740 -0.000 0.000 0.255 50 N C -1.189 174.347 175.510 0.044 0.000 1.008 50 N CA 1.173 54.207 53.050 -0.026 0.000 0.742 50 N CB -0.632 37.901 38.487 0.076 0.000 0.906 50 N HN 0.633 nan 8.380 nan 0.000 0.541 51 E N -1.079 119.082 120.200 -0.065 0.000 2.308 51 E HA 0.509 4.859 4.350 -0.000 0.000 0.275 51 E C -1.339 175.327 176.600 0.110 0.000 0.890 51 E CA -0.977 55.455 56.400 0.052 0.000 0.754 51 E CB 1.468 31.171 29.700 0.005 0.000 1.207 51 E HN -0.009 nan 8.360 nan 0.000 0.426 52 V N 3.332 123.366 119.914 0.200 0.000 2.472 52 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 52 V C -0.083 176.097 176.094 0.144 0.000 1.037 52 V CA -0.532 61.907 62.300 0.231 0.000 0.908 52 V CB 1.493 33.467 31.823 0.250 0.000 0.985 52 V HN 0.627 nan 8.190 nan 0.000 0.454 53 K N 3.026 123.499 120.400 0.121 0.000 2.464 53 K HA 0.517 4.837 4.320 -0.000 0.000 0.253 53 K C -1.428 175.222 176.600 0.083 0.000 0.933 53 K CA -1.003 55.331 56.287 0.077 0.000 0.801 53 K CB 2.600 35.101 32.500 0.001 0.000 1.271 53 K HN 0.453 nan 8.250 nan 0.000 0.430 54 L N 2.831 124.073 121.223 0.032 0.000 2.380 54 L HA 0.194 4.534 4.340 -0.000 0.000 0.273 54 L C 0.533 177.276 176.870 -0.212 0.000 1.138 54 L CA 0.903 55.607 54.840 -0.226 0.000 0.832 54 L CB 0.623 42.556 42.059 -0.209 0.000 1.124 54 L HN 0.667 nan 8.230 nan 0.000 0.454 55 K N 2.339 122.566 120.400 -0.288 0.000 2.387 55 K HA 0.216 4.536 4.320 -0.000 0.000 0.197 55 K C -0.263 176.258 176.600 -0.131 0.000 1.127 55 K CA -0.057 56.137 56.287 -0.156 0.000 0.950 55 K CB 0.692 33.134 32.500 -0.097 0.000 1.017 55 K HN 0.474 nan 8.250 nan 0.000 0.519 56 K N 0.648 120.939 120.400 -0.182 0.000 2.587 56 K HA 0.221 4.541 4.320 -0.000 0.000 0.276 56 K C -2.160 174.335 176.600 -0.175 0.000 0.956 56 K CA -0.562 55.636 56.287 -0.148 0.000 0.857 56 K CB 2.051 34.541 32.500 -0.016 0.000 1.431 56 K HN -0.037 nan 8.250 nan 0.000 0.420 57 E N 2.008 122.061 120.200 -0.245 0.000 2.331 57 E HA 0.467 4.817 4.350 -0.000 0.000 0.275 57 E C -1.443 174.988 176.600 -0.282 0.000 0.895 57 E CA -0.578 55.740 56.400 -0.137 0.000 0.753 57 E CB 1.134 30.794 29.700 -0.067 0.000 1.216 57 E HN 0.496 nan 8.360 nan 0.000 0.434 58 Y N 0.718 121.046 120.300 0.046 0.000 2.669 58 Y HA 0.691 5.241 4.550 -0.000 0.000 0.335 58 Y C 0.511 176.357 175.900 -0.090 0.000 1.116 58 Y CA -0.126 57.972 58.100 -0.004 0.000 1.081 58 Y CB 2.174 40.627 38.460 -0.011 0.000 1.297 58 Y HN 0.606 nan 8.280 nan 0.000 0.484 59 A N -0.774 122.034 122.820 -0.020 0.000 1.817 59 A HA 0.280 4.600 4.320 -0.000 0.000 0.204 59 A C -0.726 176.768 177.584 -0.150 0.000 1.741 59 A CA 0.258 52.104 52.037 -0.319 0.000 1.196 59 A CB 0.496 19.053 19.000 -0.737 0.000 1.211 59 A HN 0.575 nan 8.150 nan 0.000 0.450 60 D N 1.371 121.734 120.400 -0.062 0.000 2.421 60 D HA 0.504 5.144 4.640 -0.000 0.000 0.254 60 D C -1.644 174.646 176.300 -0.017 0.000 1.238 60 D CA -0.054 53.917 54.000 -0.048 0.000 0.919 60 D CB 1.356 42.123 40.800 -0.054 0.000 1.152 60 D HN 0.292 nan 8.370 nan 0.000 0.552 61 D N 0.000 120.375 120.400 -0.041 0.000 6.856 61 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 61 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 61 D CB 0.000 40.731 40.800 -0.116 0.000 0.688 61 D HN 0.000 nan 8.370 nan 0.000 0.683