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 2elv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLLY DCHICERKFK NELDRDRHML VHGDKW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 2.081 117.778 115.700 -0.005 0.000 2.921 2 S HA 0.206 4.673 4.470 -0.005 0.000 0.244 2 S C -1.041 173.557 174.600 -0.004 0.000 1.291 2 S CA -0.110 58.088 58.200 -0.005 0.000 1.010 2 S CB 0.235 63.432 63.200 -0.004 0.000 1.255 2 S HN 0.058 8.365 8.310 -0.004 0.000 0.492 3 S N 2.798 118.496 115.700 -0.004 0.000 2.578 3 S HA 0.253 4.721 4.470 -0.003 0.000 0.301 3 S C 0.425 175.023 174.600 -0.003 0.000 1.091 3 S CA -0.387 57.811 58.200 -0.004 0.000 1.032 3 S CB 2.169 65.367 63.200 -0.004 0.000 1.064 3 S HN -0.380 7.927 8.310 -0.005 0.000 0.508 4 G N 0.069 108.868 108.800 -0.002 0.000 3.562 4 G HA2 0.140 4.099 3.960 -0.001 0.000 0.279 4 G HA3 0.140 4.100 3.960 -0.000 0.000 0.279 4 G C -0.127 174.773 174.900 -0.001 0.000 1.314 4 G CA -0.456 44.643 45.100 -0.001 0.000 1.189 4 G HN 0.311 8.600 8.290 -0.002 0.000 0.562 5 S N 1.482 117.181 115.700 -0.002 0.000 2.269 5 S HA 0.164 4.633 4.470 -0.000 0.000 0.194 5 S C -0.975 173.624 174.600 -0.003 0.000 1.547 5 S CA -0.289 57.910 58.200 -0.002 0.000 1.186 5 S CB -1.019 62.179 63.200 -0.003 0.000 1.069 5 S HN -0.102 8.106 8.310 -0.003 0.100 0.473 6 S N 3.273 118.973 115.700 0.000 0.000 2.565 6 S HA 0.223 4.692 4.470 -0.002 0.000 0.274 6 S C -0.693 173.912 174.600 0.008 0.000 1.144 6 S CA 0.218 58.418 58.200 0.001 0.000 0.849 6 S CB 1.473 64.672 63.200 -0.001 0.000 1.103 6 S HN -0.068 8.243 8.310 0.002 0.000 0.455 7 G N 0.853 109.661 108.800 0.013 0.000 4.867 7 G HA2 0.225 4.203 3.960 0.030 0.000 0.258 7 G HA3 0.225 4.201 3.960 0.027 0.000 0.258 7 G C -2.538 172.390 174.900 0.046 0.000 0.999 7 G CA 0.061 45.178 45.100 0.028 0.000 0.797 7 G HN 0.170 8.464 8.290 0.007 0.000 0.505 8 L N -0.194 121.055 121.223 0.042 0.000 2.406 8 L HA 0.396 4.936 4.340 0.115 -0.131 0.272 8 L C -0.963 175.945 176.870 0.063 0.000 0.980 8 L CA -0.374 54.508 54.840 0.069 0.000 0.831 8 L CB 1.946 44.023 42.059 0.029 0.000 1.253 8 L HN -0.516 7.730 8.230 0.026 0.000 0.406 9 L N 1.696 122.983 121.223 0.107 0.000 2.445 9 L HA 0.186 4.499 4.340 -0.044 0.000 0.207 9 L C 0.102 176.919 176.870 -0.087 0.000 1.053 9 L CA 0.720 55.542 54.840 -0.030 0.000 0.841 9 L CB 1.467 43.453 42.059 -0.122 0.000 1.074 9 L HN 0.011 8.370 8.230 0.215 0.000 0.479 10 Y N -1.846 118.513 120.300 0.099 0.000 2.301 10 Y HA -0.076 4.539 4.550 0.108 0.000 0.325 10 Y C -1.494 174.502 175.900 0.160 0.000 1.203 10 Y CA 0.260 58.441 58.100 0.135 0.000 1.255 10 Y CB 0.940 39.499 38.460 0.165 0.000 1.232 10 Y HN -0.853 7.735 8.280 0.513 0.000 0.501 11 D N -0.247 120.332 120.400 0.299 0.000 2.819 11 D HA 0.120 4.982 4.640 0.188 -0.109 0.232 11 D C -2.160 174.296 176.300 0.259 0.000 1.160 11 D CA -1.473 52.656 54.000 0.216 0.000 0.858 11 D CB 2.923 43.791 40.800 0.112 0.000 1.610 11 D HN -0.232 8.314 8.370 0.293 0.000 0.481 12 C N 1.939 121.381 119.300 0.237 0.000 2.534 12 C HA 0.130 4.727 4.460 0.228 0.000 0.385 12 C C 0.237 175.299 174.990 0.121 0.000 1.264 12 C CA -1.181 57.970 59.018 0.222 0.000 2.342 12 C CB 1.644 29.595 27.740 0.352 0.000 2.564 12 C HN 0.411 8.612 8.230 0.164 0.128 0.603 13 H N 4.924 124.056 119.070 0.104 0.000 2.472 13 H HA 0.286 4.860 4.556 0.030 0.000 0.287 13 H C -1.744 173.556 175.328 -0.048 0.000 1.112 13 H CA -0.418 55.647 56.048 0.029 0.000 1.021 13 H CB -1.350 28.428 29.762 0.027 0.000 1.635 13 H HN 0.653 8.679 8.280 -0.423 0.000 0.559 14 I N 0.557 121.011 120.570 -0.194 0.000 4.193 14 I HA 0.094 4.145 4.170 -0.199 0.000 0.287 14 I C 0.321 176.331 176.117 -0.178 0.000 1.175 14 I CA 1.008 62.106 61.300 -0.337 0.000 1.320 14 I CB 2.140 39.492 38.000 -1.081 0.000 1.523 14 I HN -0.378 7.680 8.210 -0.124 0.077 0.450 15 C N -3.264 116.008 119.300 -0.047 0.000 3.104 15 C HA 0.342 4.811 4.460 0.014 0.000 0.284 15 C C -0.294 174.712 174.990 0.026 0.000 1.326 15 C CA -1.798 57.246 59.018 0.044 0.000 1.725 15 C CB 0.844 28.687 27.740 0.171 0.000 2.156 15 C HN -0.321 7.915 8.230 0.009 0.000 0.638 16 E N -1.596 118.617 120.200 0.023 0.000 2.637 16 E HA -0.448 4.037 4.350 0.027 -0.119 0.265 16 E C -0.662 175.921 176.600 -0.027 0.000 1.073 16 E CA 0.951 57.357 56.400 0.010 0.000 0.778 16 E CB -1.738 27.962 29.700 -0.001 0.000 1.362 16 E HN 0.324 8.637 8.360 0.024 0.061 0.413 17 R N -2.236 118.239 120.500 -0.042 0.000 2.580 17 R HA 0.021 4.234 4.340 -0.211 0.000 0.267 17 R C -1.149 175.007 176.300 -0.240 0.000 1.125 17 R CA 0.114 56.088 56.100 -0.210 0.000 1.188 17 R CB 1.950 32.023 30.300 -0.377 0.000 1.155 17 R HN -0.231 8.039 8.270 0.032 0.019 0.586 18 K N -0.475 119.642 120.400 -0.471 0.000 2.535 18 K HA 0.405 4.787 4.320 -0.101 -0.123 0.251 18 K C -1.206 175.070 176.600 -0.539 0.000 0.942 18 K CA -0.839 55.262 56.287 -0.310 0.000 0.798 18 K CB 2.664 35.081 32.500 -0.138 0.000 1.267 18 K HN 0.096 7.967 8.250 -0.631 0.000 0.434 19 F N 1.823 121.802 119.950 0.048 0.000 2.712 19 F HA 0.367 4.893 4.527 -0.003 0.000 0.367 19 F C 0.222 176.084 175.800 0.102 0.000 1.132 19 F CA -2.098 55.924 58.000 0.037 0.000 1.066 19 F CB 3.551 42.551 39.000 0.001 0.000 1.416 19 F HN 0.532 8.878 8.300 0.261 0.111 0.515 20 K N -1.844 118.737 120.400 0.302 0.000 2.190 20 K HA 0.008 4.570 4.320 0.218 -0.111 0.202 20 K C -0.048 176.733 176.600 0.302 0.000 1.045 20 K CA 1.609 58.035 56.287 0.231 0.000 0.976 20 K CB 1.304 33.885 32.500 0.136 0.000 0.849 20 K HN 0.594 9.035 8.250 0.319 0.000 0.468 21 N N -3.229 115.525 118.700 0.090 0.000 2.457 21 N HA 0.252 5.063 4.740 0.117 0.000 0.290 21 N C -0.698 174.210 175.510 -1.002 0.000 1.232 21 N CA -1.883 51.041 53.050 -0.209 0.000 0.852 21 N CB 2.777 41.197 38.487 -0.113 0.000 1.313 21 N HN -0.599 7.818 8.380 0.061 0.000 0.522 22 E N -0.708 118.491 120.200 -1.669 0.000 2.265 22 E HA -0.304 3.000 4.350 -1.742 0.000 0.196 22 E C 1.807 178.060 176.600 -0.578 0.000 0.996 22 E CA 2.533 58.118 56.400 -1.359 0.000 0.832 22 E CB 0.089 29.398 29.700 -0.652 0.000 0.756 22 E HN 0.594 8.240 8.360 -1.189 0.000 0.491 23 L N 0.299 121.269 121.223 -0.421 0.000 2.007 23 L HA -0.177 4.024 4.340 -0.232 0.000 0.205 23 L C 0.582 177.254 176.870 -0.330 0.000 1.073 23 L CA 3.566 58.241 54.840 -0.276 0.000 0.744 23 L CB -0.897 41.055 42.059 -0.178 0.000 0.898 23 L HN -0.211 7.724 8.230 -0.418 0.044 0.435 24 D N -2.433 117.763 120.400 -0.340 0.000 2.158 24 D HA -0.286 4.173 4.640 -0.302 0.000 0.197 24 D C 2.528 178.147 176.300 -1.135 0.000 0.995 24 D CA 3.610 57.352 54.000 -0.430 0.000 0.846 24 D CB -0.813 39.914 40.800 -0.121 0.000 0.941 24 D HN 0.165 8.371 8.370 -0.275 0.000 0.456 25 R N -2.253 117.580 120.500 -1.113 0.000 2.080 25 R HA -0.194 2.396 4.340 -2.916 0.000 0.222 25 R C 1.236 177.229 176.300 -0.511 0.000 1.107 25 R CA 2.038 57.397 56.100 -1.235 0.000 0.980 25 R CB 0.250 30.393 30.300 -0.262 0.000 0.879 25 R HN -0.755 7.085 8.270 -0.685 0.019 0.439 26 D N -0.018 120.168 120.400 -0.358 0.000 2.088 26 D HA -0.285 4.279 4.640 -0.127 0.000 0.191 26 D C 2.185 178.371 176.300 -0.189 0.000 0.992 26 D CA 3.377 57.258 54.000 -0.199 0.000 0.831 26 D CB -0.175 40.526 40.800 -0.164 0.000 0.973 26 D HN 0.128 8.061 8.370 -0.410 0.192 0.447 27 R N -2.845 117.531 120.500 -0.206 0.000 2.211 27 R HA -0.389 3.880 4.340 -0.117 0.000 0.240 27 R C 1.607 177.815 176.300 -0.153 0.000 1.144 27 R CA 2.657 58.664 56.100 -0.154 0.000 0.992 27 R CB -0.469 29.748 30.300 -0.138 0.000 0.869 27 R HN -0.091 8.036 8.270 -0.237 0.000 0.462 28 H N 0.163 119.043 119.070 -0.316 0.000 2.343 28 H HA -0.069 4.362 4.556 -0.207 0.000 0.303 28 H C 1.861 177.053 175.328 -0.226 0.000 1.068 28 H CA 2.493 58.385 56.048 -0.259 0.000 1.359 28 H CB 0.280 29.870 29.762 -0.287 0.000 1.402 28 H HN -0.636 7.318 8.280 -0.270 0.164 0.515 29 M N -1.073 118.285 119.600 -0.403 0.000 2.252 29 M HA -0.408 3.874 4.480 -0.330 0.000 0.257 29 M C 2.133 178.245 176.300 -0.313 0.000 1.077 29 M CA 1.710 56.818 55.300 -0.320 0.000 1.066 29 M CB -1.712 30.828 32.600 -0.099 0.000 1.380 29 M HN -0.147 7.940 8.290 -0.207 0.079 0.412 30 L N -3.040 118.022 121.223 -0.268 0.000 2.042 30 L HA -0.324 3.951 4.340 -0.108 0.000 0.210 30 L C 2.105 178.780 176.870 -0.325 0.000 1.076 30 L CA 2.367 57.089 54.840 -0.196 0.000 0.749 30 L CB -1.222 40.763 42.059 -0.124 0.000 0.893 30 L HN -0.633 7.413 8.230 -0.243 0.038 0.432 31 V N -6.825 112.788 119.914 -0.501 0.000 2.660 31 V HA -0.386 3.402 4.120 -0.555 0.000 0.257 31 V C 0.644 176.394 176.094 -0.574 0.000 1.088 31 V CA 2.746 64.688 62.300 -0.596 0.000 1.106 31 V CB -0.206 31.249 31.823 -0.612 0.000 0.686 31 V HN 0.004 7.766 8.190 -0.520 0.116 0.481 32 H N -0.820 118.071 119.070 -0.298 0.000 2.334 32 H HA 0.151 4.599 4.556 -0.181 0.000 0.315 32 H C 1.149 176.401 175.328 -0.126 0.000 1.056 32 H CA 1.226 57.153 56.048 -0.202 0.000 1.418 32 H CB 0.696 30.337 29.762 -0.202 0.000 1.464 32 H HN -0.223 7.532 8.280 -0.568 0.184 0.587 33 G N -0.554 108.266 108.800 0.034 0.000 2.432 33 G HA2 -0.098 3.908 3.960 0.076 0.000 0.239 33 G HA3 -0.098 3.894 3.960 0.054 0.000 0.239 33 G C -0.193 174.760 174.900 0.088 0.000 1.291 33 G CA -0.298 44.836 45.100 0.056 0.000 0.863 33 G HN -0.384 7.914 8.290 0.013 0.000 0.560 34 D N 4.196 124.686 120.400 0.149 0.000 2.856 34 D HA -0.027 4.877 4.640 0.439 0.000 0.242 34 D C -0.263 176.207 176.300 0.283 0.000 1.226 34 D CA 0.743 54.914 54.000 0.285 0.000 0.855 34 D CB -0.915 40.010 40.800 0.207 0.000 1.065 34 D HN 0.362 8.803 8.370 0.117 0.000 0.462 35 K N -0.394 120.164 120.400 0.264 0.000 2.166 35 K HA -0.028 4.361 4.320 0.115 0.000 0.201 35 K C 0.465 177.193 176.600 0.215 0.000 1.052 35 K CA 0.788 57.180 56.287 0.175 0.000 0.969 35 K CB 0.239 32.805 32.500 0.109 0.000 0.761 35 K HN -0.279 7.990 8.250 0.230 0.120 0.459 36 W N 0.000 121.285 121.300 -0.025 0.000 2.388 36 W HA 0.000 4.643 4.660 -0.028 0.000 0.303 36 W CA 0.000 57.330 57.345 -0.026 0.000 1.226 36 W CB 0.000 29.441 29.460 -0.032 0.000 1.126 36 W HN 0.000 8.528 8.180 0.581 0.000 0.535