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 3cti_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVcPRILMEc 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 4.340 4.340 0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 2 V N 4.375 124.289 119.914 0.000 0.000 2.364 2 V HA -0.032 4.089 4.120 0.000 0.000 0.252 2 V C -2.041 174.053 176.094 0.001 0.000 1.075 2 V CA 0.392 62.692 62.300 0.001 0.000 1.033 2 V CB -0.533 31.291 31.823 0.001 0.000 1.116 2 V HN -0.281 7.910 8.190 0.001 0.000 0.488 3 c N 8.267 126.867 118.600 0.001 0.000 3.296 3 c HA 0.469 5.041 4.570 0.003 0.000 0.317 3 c C -2.426 171.665 174.090 0.001 0.000 1.040 3 c CA -2.859 53.471 56.329 0.002 0.000 1.352 3 c CB -0.086 42.425 42.510 0.001 0.000 1.797 3 c HN 0.094 8.324 8.230 -0.000 0.000 0.552 4 P HA 0.021 4.441 4.420 -0.000 0.000 0.267 4 P C -1.193 176.108 177.300 0.003 0.000 1.200 4 P CA -0.202 62.899 63.100 0.002 0.000 0.772 4 P CB 0.693 32.395 31.700 0.003 0.000 0.855 5 R N 1.212 121.712 120.500 0.000 0.000 2.288 5 R HA -0.062 4.279 4.340 0.001 0.000 0.330 5 R C -0.271 176.032 176.300 0.005 0.000 1.069 5 R CA 0.319 56.419 56.100 -0.000 0.000 0.941 5 R CB -0.192 30.104 30.300 -0.008 0.000 0.998 5 R HN 0.150 8.420 8.270 -0.001 0.000 0.452 6 I N 3.528 124.106 120.570 0.014 0.000 2.540 6 I HA 0.060 4.240 4.170 0.016 0.000 0.280 6 I C -0.998 175.143 176.117 0.040 0.000 1.083 6 I CA -1.056 60.256 61.300 0.021 0.000 1.080 6 I CB 1.677 39.688 38.000 0.019 0.000 1.205 6 I HN 0.314 8.534 8.210 0.017 0.000 0.459 7 L N 7.737 128.985 121.223 0.041 0.000 2.825 7 L HA -0.093 4.300 4.340 0.088 0.000 0.278 7 L C -0.890 176.052 176.870 0.121 0.000 1.125 7 L CA 1.260 56.148 54.840 0.080 0.000 1.023 7 L CB -0.851 41.238 42.059 0.049 0.000 1.377 7 L HN 0.084 8.329 8.230 0.024 0.000 0.471 8 M N 5.954 125.655 119.600 0.169 0.000 2.365 8 M HA 0.319 4.857 4.480 0.097 0.000 0.287 8 M C -1.838 174.496 176.300 0.056 0.000 1.154 8 M CA -0.802 54.559 55.300 0.102 0.000 0.941 8 M CB 3.597 36.225 32.600 0.047 0.000 1.704 8 M HN -0.361 8.055 8.290 0.209 0.000 0.479 9 E N 3.018 123.160 120.200 -0.097 0.000 2.392 9 E HA 0.241 4.344 4.350 -0.650 -0.142 0.259 9 E C -0.381 176.115 176.600 -0.172 0.000 1.108 9 E CA 0.275 56.468 56.400 -0.345 0.000 0.916 9 E CB 1.039 30.514 29.700 -0.375 0.000 0.989 9 E HN 0.121 8.445 8.360 -0.060 0.000 0.432 10 c N -1.533 116.964 118.600 -0.171 0.000 2.783 10 c HA 0.501 5.219 4.570 -0.062 -0.186 0.312 10 c C -0.404 173.643 174.090 -0.071 0.000 1.182 10 c CA -2.190 54.092 56.329 -0.079 0.000 1.432 10 c CB 3.100 45.590 42.510 -0.034 0.000 1.933 10 c HN 0.221 8.204 8.230 -0.250 0.097 0.473 11 K N 1.437 121.809 120.400 -0.048 0.000 2.334 11 K HA -0.081 4.213 4.320 -0.043 0.000 0.195 11 K C -0.890 175.698 176.600 -0.020 0.000 1.045 11 K CA 1.197 57.462 56.287 -0.036 0.000 1.004 11 K CB 0.628 33.109 32.500 -0.032 0.000 0.837 11 K HN 0.506 8.731 8.250 -0.040 0.000 0.510 12 K N -5.377 115.014 120.400 -0.015 0.000 2.658 12 K HA 0.150 4.469 4.320 -0.002 0.000 0.293 12 K C -1.092 175.507 176.600 -0.002 0.000 1.026 12 K CA -1.437 54.846 56.287 -0.006 0.000 0.871 12 K CB 1.880 34.377 32.500 -0.005 0.000 1.524 12 K HN -0.708 7.531 8.250 -0.018 0.000 0.400 13 D N 1.022 121.423 120.400 0.002 0.000 2.149 13 D HA -0.374 4.269 4.640 0.006 0.000 0.194 13 D C 1.400 177.701 176.300 0.001 0.000 1.001 13 D CA 3.787 57.789 54.000 0.004 0.000 0.849 13 D CB -0.352 40.451 40.800 0.005 0.000 0.939 13 D HN 0.490 8.862 8.370 0.003 0.000 0.449 14 S N -2.430 113.269 115.700 -0.001 0.000 2.399 14 S HA -0.284 4.186 4.470 -0.000 0.000 0.231 14 S C 0.686 175.285 174.600 -0.003 0.000 1.022 14 S CA 2.576 60.775 58.200 -0.001 0.000 0.983 14 S CB -0.473 62.725 63.200 -0.002 0.000 0.803 14 S HN -0.092 8.214 8.310 -0.001 0.004 0.480 15 D N 0.677 121.074 120.400 -0.006 0.000 2.221 15 D HA -0.131 4.504 4.640 -0.009 0.000 0.204 15 D C 0.401 176.698 176.300 -0.005 0.000 0.982 15 D CA 1.492 55.486 54.000 -0.009 0.000 0.857 15 D CB 0.546 41.336 40.800 -0.016 0.000 0.934 15 D HN -0.388 7.864 8.370 -0.006 0.115 0.475 16 c N -1.615 116.985 118.600 -0.001 0.000 2.382 16 c HA 0.098 4.671 4.570 0.005 0.000 0.363 16 c C -0.724 173.368 174.090 0.004 0.000 1.213 16 c CA -0.225 56.107 56.329 0.004 0.000 2.363 16 c CB 1.109 43.625 42.510 0.009 0.000 2.397 16 c HN -0.645 7.442 8.230 -0.000 0.143 0.573 17 L N 0.029 121.255 121.223 0.005 0.000 2.431 17 L HA 0.058 4.400 4.340 0.003 0.000 0.260 17 L C 0.638 177.510 176.870 0.004 0.000 1.098 17 L CA -0.428 54.414 54.840 0.004 0.000 0.800 17 L CB 0.692 42.753 42.059 0.005 0.000 1.210 17 L HN 0.009 8.244 8.230 0.007 0.000 0.465 18 A N -0.193 122.629 122.820 0.003 0.000 6.204 18 A HA -0.358 3.963 4.320 0.002 0.000 0.272 18 A C -0.301 177.285 177.584 0.003 0.000 2.040 18 A CA 1.328 53.367 52.037 0.003 0.000 0.717 18 A CB -0.230 18.772 19.000 0.003 0.000 1.126 18 A HN 0.216 8.368 8.150 0.003 0.000 0.378 19 E N 2.679 122.881 120.200 0.003 0.000 2.438 19 E HA -0.020 4.332 4.350 0.003 0.000 0.192 19 E C 0.512 177.115 176.600 0.004 0.000 1.110 19 E CA 0.050 56.452 56.400 0.003 0.000 0.893 19 E CB -0.518 29.184 29.700 0.002 0.000 0.990 19 E HN -0.071 8.291 8.360 0.002 0.000 0.490 20 c N -1.396 117.207 118.600 0.005 0.000 2.745 20 c HA -0.130 4.443 4.570 0.005 0.000 0.387 20 c C -0.386 173.709 174.090 0.008 0.000 1.312 20 c CA 1.431 57.764 56.329 0.007 0.000 2.204 20 c CB 0.121 42.636 42.510 0.009 0.000 2.686 20 c HN -0.481 7.625 8.230 0.005 0.127 0.705 21 V N -4.920 115.000 119.914 0.010 0.000 3.130 21 V HA 0.349 4.552 4.120 0.011 -0.076 0.310 21 V C -1.929 174.176 176.094 0.019 0.000 1.158 21 V CA -3.640 58.667 62.300 0.012 0.000 1.029 21 V CB 2.077 33.907 31.823 0.011 0.000 1.057 21 V HN -0.132 8.065 8.190 0.011 0.000 0.436 22 c N 2.060 120.673 118.600 0.021 0.000 2.303 22 c HA 0.167 4.759 4.570 0.037 0.000 0.341 22 c C 0.384 174.500 174.090 0.044 0.000 1.244 22 c CA -0.238 56.109 56.329 0.030 0.000 1.765 22 c CB -2.303 40.218 42.510 0.017 0.000 2.379 22 c HN -0.188 8.350 8.230 0.017 -0.298 0.530 23 L N 7.769 129.029 121.223 0.062 0.000 2.479 23 L HA 0.219 4.599 4.340 0.067 0.000 0.249 23 L C 1.815 178.770 176.870 0.141 0.000 1.178 23 L CA -0.557 54.332 54.840 0.082 0.000 0.811 23 L CB 0.654 42.734 42.059 0.035 0.000 1.187 23 L HN 0.067 8.340 8.230 0.070 0.000 0.480 24 E N -0.407 119.911 120.200 0.197 0.000 2.153 24 E HA -0.344 4.072 4.350 0.110 0.000 0.194 24 E C 0.821 177.566 176.600 0.243 0.000 0.988 24 E CA 2.486 58.994 56.400 0.180 0.000 0.811 24 E CB -0.011 29.764 29.700 0.124 0.000 0.746 24 E HN 0.434 8.912 8.360 0.198 0.000 0.466 25 H N -3.841 115.292 119.070 0.105 0.000 2.560 25 H HA -0.116 4.519 4.556 0.132 0.000 0.283 25 H C 0.496 175.983 175.328 0.265 0.000 1.028 25 H CA -0.143 56.011 56.048 0.177 0.000 1.221 25 H CB -0.710 29.156 29.762 0.174 0.000 1.363 25 H HN -0.391 8.447 8.280 0.930 0.000 0.594 26 G N -3.121 105.842 108.800 0.272 0.000 2.171 26 G HA2 -0.415 3.554 3.960 0.015 0.000 0.238 26 G HA3 -0.415 3.505 3.960 -0.067 0.000 0.238 26 G C -1.785 173.026 174.900 -0.148 0.000 1.039 26 G CA 0.209 45.327 45.100 0.030 0.000 0.759 26 G HN -0.413 7.809 8.290 0.250 0.218 0.501 27 Y N -2.794 117.525 120.300 0.031 0.000 2.553 27 Y HA 0.599 5.296 4.550 0.008 -0.142 0.347 27 Y C -0.714 175.179 175.900 -0.011 0.000 1.019 27 Y CA -1.856 56.247 58.100 0.005 0.000 1.032 27 Y CB 3.233 41.690 38.460 -0.005 0.000 1.284 27 Y HN -0.746 7.730 8.280 0.326 0.000 0.466 28 c N 0.133 118.819 118.600 0.144 0.000 2.652 28 c HA 0.505 5.281 4.570 0.053 -0.175 0.412 28 c C 0.591 174.713 174.090 0.054 0.000 1.294 28 c CA 0.076 56.447 56.329 0.071 0.000 2.127 28 c CB -1.284 41.254 42.510 0.047 0.000 2.691 28 c HN -0.065 8.255 8.230 0.150 0.000 0.615 29 G N 0.000 108.814 108.800 0.023 0.000 0.000 29 G HA2 0.000 nan 3.960 nan 0.000 0.000 29 G HA3 0.000 3.948 3.960 -0.019 0.000 0.000 29 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 29 G HN 0.000 8.303 8.290 0.022 0.000 0.000