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 1c4e_1_A DATA FIRST_RESID 2 DATA SEQUENCE QcVKKDELcI PYYLDccEPL EcKKVNWWDH KcIG 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 2 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 2 Q C 0.000 176.010 176.000 0.016 0.000 1.003 2 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 2 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 3 c N -1.424 117.183 118.600 0.012 0.000 2.614 3 c HA 0.480 5.059 4.570 0.015 0.000 0.288 3 c C -1.378 172.718 174.090 0.010 0.000 2.416 3 c CA -1.761 54.574 56.329 0.011 0.000 1.848 3 c CB 1.097 43.612 42.510 0.008 0.000 1.922 3 c HN 0.002 8.238 8.230 0.010 0.000 0.512 4 V N -0.028 119.889 119.914 0.006 0.000 2.752 4 V HA 0.146 4.268 4.120 0.003 0.000 0.302 4 V C -1.172 174.922 176.094 -0.001 0.000 1.133 4 V CA -0.940 61.362 62.300 0.003 0.000 0.919 4 V CB 3.176 35.002 31.823 0.004 0.000 1.026 4 V HN 0.024 8.283 8.190 0.006 -0.066 0.429 5 K N 6.472 126.870 120.400 -0.003 0.000 2.270 5 K HA 0.021 4.338 4.320 -0.005 0.000 0.276 5 K C -0.496 176.098 176.600 -0.010 0.000 1.023 5 K CA -0.311 55.973 56.287 -0.006 0.000 0.955 5 K CB 1.338 33.835 32.500 -0.005 0.000 0.975 5 K HN 0.233 8.481 8.250 -0.002 0.000 0.471 6 K N 4.280 124.673 120.400 -0.013 0.000 2.489 6 K HA -0.307 4.000 4.320 -0.022 0.000 0.278 6 K C 0.116 176.704 176.600 -0.021 0.000 1.000 6 K CA 2.051 58.327 56.287 -0.019 0.000 1.012 6 K CB -0.153 32.336 32.500 -0.018 0.000 0.903 6 K HN 0.233 8.477 8.250 -0.011 0.000 0.485 7 D N 1.118 121.501 120.400 -0.028 0.000 2.505 7 D HA -0.260 4.357 4.640 -0.039 0.000 0.175 7 D C -1.650 174.634 176.300 -0.026 0.000 0.932 7 D CA 2.051 56.033 54.000 -0.030 0.000 1.006 7 D CB -0.474 40.313 40.800 -0.022 0.000 1.060 7 D HN 0.460 8.809 8.370 -0.034 0.000 0.471 8 E N -0.926 119.261 120.200 -0.020 0.000 2.313 8 E HA 0.147 4.490 4.350 -0.012 0.000 0.272 8 E C -0.282 176.309 176.600 -0.016 0.000 1.038 8 E CA -0.699 55.693 56.400 -0.014 0.000 0.863 8 E CB 1.485 31.180 29.700 -0.009 0.000 1.060 8 E HN -0.295 7.956 8.360 -0.020 0.098 0.402 9 L N 0.380 121.597 121.223 -0.010 0.000 2.394 9 L HA -0.039 4.450 4.340 -0.008 -0.154 0.229 9 L C 0.207 177.079 176.870 0.004 0.000 1.225 9 L CA 0.892 55.730 54.840 -0.002 0.000 0.829 9 L CB 0.706 42.768 42.059 0.005 0.000 1.195 9 L HN 0.185 8.411 8.230 -0.006 0.000 0.548 10 c N -2.035 116.576 118.600 0.019 0.000 3.180 10 c HA 0.287 4.860 4.570 0.004 0.000 0.334 10 c C -2.513 171.594 174.090 0.028 0.000 1.399 10 c CA -0.856 55.485 56.329 0.020 0.000 1.185 10 c CB 3.046 45.571 42.510 0.025 0.000 1.498 10 c HN -0.060 8.190 8.230 0.033 0.000 0.426 11 I N -0.911 119.676 120.570 0.028 0.000 2.548 11 I HA 0.485 4.621 4.170 -0.057 0.000 0.287 11 I C -2.874 173.249 176.117 0.010 0.000 1.103 11 I CA -2.706 58.595 61.300 0.002 0.000 1.049 11 I CB 3.198 41.188 38.000 -0.017 0.000 1.232 11 I HN -0.026 8.209 8.210 0.043 0.000 0.429 12 P HA 0.056 4.333 4.420 -0.239 0.000 0.271 12 P C -0.790 176.099 177.300 -0.685 0.000 1.233 12 P CA 0.056 62.855 63.100 -0.502 0.000 0.764 12 P CB 0.015 31.223 31.700 -0.819 0.000 0.825 13 Y N -2.531 117.808 120.300 0.065 0.000 4.782 13 Y HA -0.322 4.203 4.550 -0.042 0.000 0.249 13 Y C -1.389 174.429 175.900 -0.135 0.000 1.043 13 Y CA 0.679 58.757 58.100 -0.038 0.000 2.093 13 Y CB -3.287 35.129 38.460 -0.074 0.000 1.576 13 Y HN 0.671 9.003 8.280 0.087 0.000 0.686 14 Y N -2.594 117.761 120.300 0.092 0.000 3.284 14 Y HA 0.090 4.679 4.550 0.064 0.000 0.165 14 Y C -0.647 175.275 175.900 0.035 0.000 0.881 14 Y CA 0.899 59.030 58.100 0.052 0.000 1.837 14 Y CB 1.957 40.428 38.460 0.018 0.000 1.398 14 Y HN -0.652 7.711 8.280 0.193 0.033 0.336 15 L N -2.480 118.878 121.223 0.225 0.000 2.365 15 L HA 0.246 4.656 4.340 0.117 0.000 0.267 15 L C -1.265 175.654 176.870 0.082 0.000 1.033 15 L CA -1.255 53.658 54.840 0.121 0.000 0.802 15 L CB 1.061 43.167 42.059 0.079 0.000 1.267 15 L HN -0.536 7.837 8.230 0.239 0.000 0.457 16 D N -4.916 115.518 120.400 0.057 0.000 2.547 16 D HA 0.236 4.902 4.640 0.042 0.000 0.231 16 D C -0.699 175.617 176.300 0.027 0.000 1.099 16 D CA -1.758 52.266 54.000 0.041 0.000 0.901 16 D CB 2.836 43.660 40.800 0.040 0.000 1.478 16 D HN -0.041 8.361 8.370 0.053 0.000 0.471 17 c N -1.542 117.069 118.600 0.018 0.000 2.403 17 c HA 0.132 4.784 4.570 0.009 -0.076 0.361 17 c C 1.505 175.600 174.090 0.009 0.000 1.274 17 c CA 0.180 56.514 56.329 0.009 0.000 2.433 17 c CB 0.471 42.981 42.510 0.001 0.000 2.323 17 c HN 0.131 8.430 8.230 0.018 -0.058 0.614 18 c N 2.829 121.432 118.600 0.005 0.000 4.604 18 c HA -0.144 4.430 4.570 0.007 0.000 0.295 18 c C -0.225 173.867 174.090 0.004 0.000 1.214 18 c CA 1.122 57.454 56.329 0.005 0.000 1.858 18 c CB -0.047 42.464 42.510 0.002 0.000 2.000 18 c HN 0.351 8.509 8.230 0.003 0.074 0.404 19 E N -2.056 118.145 120.200 0.001 0.000 2.500 19 E HA 0.128 4.533 4.350 0.000 -0.055 0.288 19 E C -2.380 174.219 176.600 -0.002 0.000 1.147 19 E CA -0.833 55.567 56.400 0.000 0.000 0.916 19 E CB 1.641 31.343 29.700 0.002 0.000 1.181 19 E HN 0.017 8.376 8.360 -0.000 0.000 0.433 20 P HA 0.175 4.595 4.420 -0.000 0.000 0.255 20 P C -0.376 176.922 177.300 -0.005 0.000 1.357 20 P CA -0.188 62.910 63.100 -0.003 0.000 0.839 20 P CB 0.239 31.937 31.700 -0.003 0.000 1.356 21 L N -0.781 120.438 121.223 -0.006 0.000 2.472 21 L HA -0.021 4.497 4.340 -0.014 -0.186 0.273 21 L C -0.192 176.673 176.870 -0.007 0.000 1.254 21 L CA 0.199 55.033 54.840 -0.010 0.000 0.823 21 L CB 0.580 42.631 42.059 -0.012 0.000 1.096 21 L HN -0.563 7.547 8.230 -0.006 0.116 0.521 22 E N -1.487 118.705 120.200 -0.013 0.000 2.283 22 E HA 0.148 4.499 4.350 0.001 0.000 0.258 22 E C -1.573 175.019 176.600 -0.014 0.000 0.893 22 E CA -1.415 54.980 56.400 -0.008 0.000 0.798 22 E CB 2.602 32.296 29.700 -0.009 0.000 1.242 22 E HN -0.530 7.785 8.360 -0.021 0.032 0.414 23 c N 9.189 127.789 118.600 0.000 0.000 2.833 23 c HA 0.013 4.710 4.570 -0.006 -0.131 0.394 23 c C -1.081 173.009 174.090 0.000 0.000 1.136 23 c CA -0.461 55.870 56.329 0.004 0.000 1.250 23 c CB -2.830 39.694 42.510 0.023 0.000 1.848 23 c HN 0.707 8.990 8.230 0.009 -0.048 0.572 24 K N 5.092 125.470 120.400 -0.038 0.000 2.228 24 K HA 0.264 4.584 4.320 -0.000 0.000 0.261 24 K C -1.831 174.596 176.600 -0.287 0.000 0.941 24 K CA -1.998 54.242 56.287 -0.079 0.000 0.792 24 K CB 1.573 34.029 32.500 -0.074 0.000 1.495 24 K HN -0.152 8.048 8.250 -0.055 0.016 0.387 25 K N 0.554 120.575 120.400 -0.630 0.000 2.379 25 K HA -0.195 3.145 4.320 -1.634 0.000 0.284 25 K C 0.387 176.719 176.600 -0.447 0.000 1.044 25 K CA 1.266 56.900 56.287 -1.088 0.000 0.974 25 K CB -0.151 31.733 32.500 -1.026 0.000 0.962 25 K HN 0.093 8.093 8.250 -0.417 0.000 0.474 26 V N 4.343 124.040 119.914 -0.362 0.000 3.052 26 V HA -0.064 3.948 4.120 -0.181 0.000 0.254 26 V C 0.012 175.990 176.094 -0.194 0.000 1.100 26 V CA 1.481 63.647 62.300 -0.224 0.000 1.112 26 V CB 0.058 31.762 31.823 -0.199 0.000 0.738 26 V HN 0.276 8.217 8.190 -0.415 0.000 0.469 27 N N -0.550 118.027 118.700 -0.205 0.000 2.515 27 N HA 0.166 4.860 4.740 -0.078 0.000 0.149 27 N C -1.370 174.196 175.510 0.093 0.000 1.820 27 N CA 0.025 53.018 53.050 -0.095 0.000 1.261 27 N CB 0.111 38.477 38.487 -0.202 0.000 1.662 27 N HN -0.526 7.663 8.380 -0.268 0.030 0.346 28 W N -3.100 118.162 121.300 -0.062 0.000 2.773 28 W HA 0.230 4.921 4.660 0.052 0.000 0.297 28 W C -0.826 175.825 176.519 0.221 0.000 1.050 28 W CA 0.365 57.761 57.345 0.086 0.000 1.467 28 W CB 1.153 30.699 29.460 0.142 0.000 0.977 28 W HN -0.002 8.432 8.180 0.424 0.000 0.573 29 W N -0.897 120.605 121.300 0.337 0.000 3.336 29 W HA 0.177 4.761 4.660 -0.126 0.000 0.221 29 W C -1.414 175.225 176.519 0.199 0.000 1.086 29 W CA -0.004 57.373 57.345 0.054 0.000 1.457 29 W CB 0.093 29.562 29.460 0.016 0.000 0.756 29 W HN -0.656 7.838 8.180 0.522 0.000 0.783 30 D N 2.339 122.307 120.400 -0.721 0.000 2.280 30 D HA 0.117 4.600 4.640 -0.262 0.000 0.243 30 D C -1.557 174.643 176.300 -0.168 0.000 1.129 30 D CA 0.433 54.101 54.000 -0.553 0.000 0.848 30 D CB 1.527 41.781 40.800 -0.910 0.000 1.107 30 D HN -0.708 7.218 8.370 -0.888 -0.089 0.471 31 H N 4.954 123.927 119.070 -0.161 0.000 2.504 31 H HA 0.257 4.817 4.556 -0.119 -0.075 0.322 31 H C -0.742 174.528 175.328 -0.096 0.000 1.055 31 H CA 0.191 56.171 56.048 -0.114 0.000 1.231 31 H CB 1.578 31.286 29.762 -0.090 0.000 1.417 31 H HN 0.436 8.791 8.280 0.125 0.000 0.472 32 K N 2.125 122.489 120.400 -0.060 0.000 1.829 32 K HA 0.453 4.732 4.320 -0.014 0.033 0.259 32 K C -2.203 174.366 176.600 -0.052 0.000 0.791 32 K CA -1.172 55.088 56.287 -0.046 0.000 0.608 32 K CB 4.391 36.851 32.500 -0.066 0.000 2.080 32 K HN 0.212 8.373 8.250 -0.148 0.000 0.695 33 c N -0.752 117.820 118.600 -0.046 0.000 2.295 33 c HA 0.487 5.180 4.570 -0.034 -0.144 0.331 33 c C 0.262 174.323 174.090 -0.048 0.000 1.280 33 c CA 0.452 56.758 56.329 -0.038 0.000 1.746 33 c CB -0.968 41.528 42.510 -0.024 0.000 2.328 33 c HN -0.015 8.188 8.230 -0.045 0.000 0.521 34 I N 1.575 122.117 120.570 -0.047 0.000 4.630 34 I HA 0.604 4.745 4.170 -0.049 0.000 0.188 34 I C -1.125 174.973 176.117 -0.032 0.000 0.920 34 I CA -2.208 59.063 61.300 -0.047 0.000 1.706 34 I CB 1.509 39.472 38.000 -0.061 0.000 1.234 34 I HN 0.496 8.615 8.210 -0.042 0.066 0.390 35 G N 0.000 108.783 108.800 -0.029 0.000 5.446 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 35 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 35 G HN 0.000 8.270 8.290 -0.034 0.000 0.925