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 2v1v_4_A DATA FIRST_RESID 1 DATA SEQUENCE RVcPRILLEc KKDSDcLAEc VcLEHGYcG 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 R HA 0.000 4.344 4.340 0.007 0.000 0.208 1 R C 0.000 176.303 176.300 0.005 0.000 0.893 1 R CA 0.000 56.104 56.100 0.006 0.000 0.921 1 R CB 0.000 30.303 30.300 0.005 0.000 0.687 2 V N 1.568 121.485 119.914 0.004 0.000 2.405 2 V HA 0.219 4.341 4.120 0.002 0.000 0.264 2 V C -1.566 174.531 176.094 0.004 0.000 1.048 2 V CA -0.612 61.690 62.300 0.003 0.000 0.966 2 V CB -1.032 30.793 31.823 0.003 0.000 1.015 2 V HN -0.016 8.177 8.190 0.004 0.000 0.477 3 c N 3.844 122.447 118.600 0.004 0.000 3.218 3 c HA 0.210 4.784 4.570 0.005 0.000 0.420 3 c C -2.361 171.732 174.090 0.004 0.000 0.987 3 c CA -2.407 53.926 56.329 0.006 0.000 1.196 3 c CB 0.870 43.386 42.510 0.009 0.000 1.576 3 c HN 0.083 8.314 8.230 0.003 0.000 0.594 4 P HA -0.051 4.369 4.420 0.001 0.000 0.259 4 P C -0.348 176.953 177.300 0.002 0.000 1.163 4 P CA 0.136 63.238 63.100 0.003 0.000 0.760 4 P CB 0.594 32.297 31.700 0.005 0.000 0.762 5 R N 3.506 124.003 120.500 -0.005 0.000 3.152 5 R HA -0.185 4.147 4.340 -0.014 0.000 0.209 5 R C -1.409 174.885 176.300 -0.011 0.000 1.649 5 R CA 0.166 56.258 56.100 -0.014 0.000 1.185 5 R CB -1.834 28.452 30.300 -0.023 0.000 1.258 5 R HN 0.266 8.533 8.270 -0.006 0.000 0.656 6 I N 2.758 123.330 120.570 0.003 0.000 2.498 6 I HA 0.143 4.319 4.170 0.010 0.000 0.290 6 I C -0.820 175.325 176.117 0.046 0.000 1.032 6 I CA -2.552 58.759 61.300 0.018 0.000 1.073 6 I CB 2.501 40.515 38.000 0.024 0.000 1.251 6 I HN 0.037 8.226 8.210 0.008 0.026 0.426 7 L N 5.182 126.447 121.223 0.070 0.000 2.525 7 L HA -0.059 4.409 4.340 0.213 0.000 0.278 7 L C -0.433 176.556 176.870 0.198 0.000 1.218 7 L CA 0.597 55.554 54.840 0.195 0.000 0.878 7 L CB 0.097 42.313 42.059 0.262 0.000 1.127 7 L HN 0.238 8.497 8.230 0.048 0.000 0.492 8 L N 2.443 123.825 121.223 0.265 0.000 2.737 8 L HA 0.142 4.534 4.340 0.086 0.000 0.261 8 L C -1.614 175.301 176.870 0.075 0.000 0.949 8 L CA -0.555 54.360 54.840 0.125 0.000 0.952 8 L CB 2.821 44.928 42.059 0.080 0.000 1.337 8 L HN -0.127 8.389 8.230 0.476 0.000 0.430 9 E N 3.511 123.699 120.200 -0.021 0.000 2.197 9 E HA 0.202 4.486 4.350 -0.127 -0.010 0.281 9 E C -1.506 175.051 176.600 -0.071 0.000 0.995 9 E CA -1.443 54.894 56.400 -0.105 0.000 0.808 9 E CB 1.276 30.867 29.700 -0.180 0.000 1.093 9 E HN -0.017 8.334 8.360 -0.015 0.000 0.394 10 c N 1.848 120.398 118.600 -0.082 0.000 3.311 10 c HA 0.333 4.871 4.570 -0.052 0.000 0.325 10 c C -0.679 173.369 174.090 -0.071 0.000 1.352 10 c CA -1.627 54.666 56.329 -0.060 0.000 1.308 10 c CB 3.244 45.731 42.510 -0.038 0.000 1.619 10 c HN 0.030 8.193 8.230 -0.112 0.000 0.469 11 K N 0.626 120.995 120.400 -0.052 0.000 2.056 11 K HA -0.137 4.147 4.320 -0.059 0.000 0.205 11 K C 0.021 176.596 176.600 -0.042 0.000 1.035 11 K CA 1.557 57.815 56.287 -0.048 0.000 0.955 11 K CB 0.291 32.770 32.500 -0.035 0.000 0.769 11 K HN 0.281 8.506 8.250 -0.042 0.000 0.447 12 K N 0.294 120.675 120.400 -0.031 0.000 2.276 12 K HA -0.114 4.192 4.320 -0.024 0.000 0.283 12 K C 1.085 177.671 176.600 -0.024 0.000 1.044 12 K CA -0.248 56.025 56.287 -0.024 0.000 0.944 12 K CB 0.275 32.764 32.500 -0.017 0.000 1.012 12 K HN -0.366 7.867 8.250 -0.028 0.000 0.472 13 D N 5.651 126.038 120.400 -0.022 0.000 2.190 13 D HA -0.310 4.520 4.640 -0.024 -0.204 0.200 13 D C 1.789 178.082 176.300 -0.011 0.000 0.992 13 D CA 3.239 57.228 54.000 -0.018 0.000 0.854 13 D CB -0.467 40.325 40.800 -0.013 0.000 0.936 13 D HN 0.583 8.941 8.370 -0.021 0.000 0.462 14 S N -1.601 114.093 115.700 -0.010 0.000 2.402 14 S HA -0.279 4.188 4.470 -0.004 0.000 0.233 14 S C 1.171 175.767 174.600 -0.006 0.000 1.030 14 S CA 2.521 60.717 58.200 -0.006 0.000 1.003 14 S CB -0.501 62.696 63.200 -0.006 0.000 0.813 14 S HN -0.009 8.275 8.310 -0.011 0.019 0.477 15 D N -0.401 119.993 120.400 -0.009 0.000 2.190 15 D HA -0.125 4.511 4.640 -0.007 0.000 0.200 15 D C 0.366 176.664 176.300 -0.004 0.000 0.992 15 D CA 1.557 55.552 54.000 -0.008 0.000 0.854 15 D CB 0.508 41.299 40.800 -0.014 0.000 0.936 15 D HN -0.351 7.872 8.370 -0.012 0.139 0.462 16 c N -2.820 115.778 118.600 -0.003 0.000 2.905 16 c HA -0.230 4.345 4.570 0.007 0.000 0.371 16 c C 0.149 174.242 174.090 0.005 0.000 1.299 16 c CA 1.141 57.473 56.329 0.004 0.000 2.016 16 c CB 0.278 42.791 42.510 0.006 0.000 2.596 16 c HN -0.399 7.698 8.230 -0.006 0.129 0.747 17 L N 0.770 121.999 121.223 0.009 0.000 2.271 17 L HA 0.321 4.665 4.340 0.006 0.000 0.265 17 L C -0.451 176.423 176.870 0.008 0.000 1.013 17 L CA -0.912 53.933 54.840 0.008 0.000 0.820 17 L CB 1.120 43.185 42.059 0.010 0.000 1.352 17 L HN 0.127 8.365 8.230 0.013 0.000 0.443 18 A N -0.157 122.666 122.820 0.006 0.000 5.308 18 A HA -0.374 3.949 4.320 0.004 0.000 0.321 18 A C -0.326 177.261 177.584 0.005 0.000 1.849 18 A CA 2.035 54.075 52.037 0.005 0.000 0.713 18 A CB -0.796 18.207 19.000 0.006 0.000 1.360 18 A HN 0.408 8.561 8.150 0.006 0.000 0.384 19 E N 0.951 121.154 120.200 0.005 0.000 3.659 19 E HA 0.263 4.616 4.350 0.004 0.000 0.217 19 E C -1.670 174.934 176.600 0.006 0.000 1.141 19 E CA -0.772 55.631 56.400 0.005 0.000 1.340 19 E CB 1.013 30.715 29.700 0.004 0.000 1.295 19 E HN 0.190 8.554 8.360 0.006 0.000 0.434 20 c N -2.175 116.430 118.600 0.008 0.000 3.256 20 c HA 0.244 4.820 4.570 0.010 0.000 0.361 20 c C -1.760 172.335 174.090 0.009 0.000 1.665 20 c CA -1.295 55.041 56.329 0.010 0.000 1.445 20 c CB 3.810 46.328 42.510 0.014 0.000 2.144 20 c HN -0.469 7.765 8.230 0.007 0.000 0.448 21 V N -3.901 116.020 119.914 0.012 0.000 3.102 21 V HA 0.515 4.777 4.120 0.002 -0.141 0.312 21 V C -1.953 174.142 176.094 0.003 0.000 1.135 21 V CA -3.459 58.844 62.300 0.005 0.000 1.022 21 V CB 3.105 34.930 31.823 0.004 0.000 1.056 21 V HN 0.123 8.323 8.190 0.017 0.000 0.436 22 c N 1.150 119.742 118.600 -0.014 0.000 2.330 22 c HA 0.186 4.850 4.570 -0.018 -0.105 0.344 22 c C -0.009 174.032 174.090 -0.082 0.000 1.273 22 c CA 0.060 56.368 56.329 -0.035 0.000 1.879 22 c CB -0.397 42.092 42.510 -0.037 0.000 2.376 22 c HN 0.290 8.413 8.230 -0.015 0.097 0.534 23 L N 4.421 125.548 121.223 -0.160 0.000 2.325 23 L HA 0.340 4.557 4.340 -0.205 0.000 0.279 23 L C 1.802 178.423 176.870 -0.415 0.000 1.054 23 L CA -1.547 53.087 54.840 -0.345 0.000 0.804 23 L CB 1.366 43.028 42.059 -0.662 0.000 1.200 23 L HN 0.852 8.889 8.230 -0.128 0.116 0.436 24 E N 4.072 124.094 120.200 -0.297 0.000 2.058 24 E HA -0.440 3.830 4.350 -0.134 0.000 0.194 24 E C 0.414 176.906 176.600 -0.180 0.000 0.997 24 E CA 2.779 59.076 56.400 -0.173 0.000 0.801 24 E CB -0.672 28.988 29.700 -0.065 0.000 0.746 24 E HN 0.557 8.785 8.360 -0.220 0.000 0.450 25 H N -4.941 114.115 119.070 -0.024 0.000 2.489 25 H HA -0.120 4.405 4.556 -0.051 0.000 0.295 25 H C 0.270 175.500 175.328 -0.164 0.000 1.082 25 H CA -0.010 56.005 56.048 -0.055 0.000 1.295 25 H CB -0.171 29.591 29.762 -0.000 0.000 1.380 25 H HN -0.173 7.892 8.280 -0.358 0.000 0.548 26 G N 0.696 109.298 108.800 -0.330 0.000 2.978 26 G HA2 -0.339 3.409 3.960 -0.353 0.000 0.193 26 G HA3 -0.339 3.504 3.960 -0.254 -0.036 0.193 26 G C -2.098 172.508 174.900 -0.490 0.000 1.038 26 G CA -0.356 44.538 45.100 -0.344 0.000 1.103 26 G HN -0.407 7.360 8.290 -0.591 0.168 0.574 27 Y N -2.250 118.000 120.300 -0.083 0.000 2.573 27 Y HA 0.083 4.660 4.550 0.037 -0.005 0.328 27 Y C -1.923 173.963 175.900 -0.023 0.000 1.170 27 Y CA -1.494 56.622 58.100 0.027 0.000 1.078 27 Y CB 3.648 42.241 38.460 0.222 0.000 1.341 27 Y HN -0.795 7.355 8.280 -0.216 0.000 0.459 28 c N 2.677 121.400 118.600 0.206 0.000 2.265 28 c HA 0.934 5.739 4.570 0.060 -0.199 0.332 28 c C -0.386 173.752 174.090 0.081 0.000 1.248 28 c CA -0.459 55.928 56.329 0.095 0.000 1.727 28 c CB -0.677 41.873 42.510 0.067 0.000 2.348 28 c HN 0.891 9.280 8.230 0.266 0.000 0.519 29 G N 0.000 108.839 108.800 0.065 0.000 0.000 29 G HA2 0.000 nan 3.960 nan 0.000 0.000 29 G HA3 0.000 3.981 3.960 0.034 0.000 0.000 29 G CA 0.000 45.130 45.100 0.051 0.000 0.000 29 G HN 0.000 8.322 8.290 0.054 0.000 0.000