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 1fvn_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPSKPDNPGE DAPAEDLARY YSALRHYINL AXRQRY 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 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 1 Y C 0.000 175.901 175.900 0.002 0.000 1.272 1 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 1 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 2 P HA 0.069 4.527 4.420 0.063 0.000 0.297 2 P C -0.772 176.562 177.300 0.057 0.000 1.303 2 P CA -0.683 62.451 63.100 0.056 0.000 0.753 2 P CB 0.626 32.340 31.700 0.023 0.000 1.281 3 S N -3.505 112.218 115.700 0.039 0.000 3.634 3 S HA -0.245 4.240 4.470 0.025 0.000 0.501 3 S C -0.697 173.924 174.600 0.035 0.000 0.789 3 S CA 0.443 58.663 58.200 0.032 0.000 1.378 3 S CB -0.456 62.763 63.200 0.032 0.000 0.896 3 S HN -0.001 8.327 8.310 0.031 0.000 0.703 4 K N -0.814 119.603 120.400 0.029 0.000 2.044 4 K HA -0.086 4.251 4.320 0.028 0.000 0.204 4 K C -1.257 175.354 176.600 0.017 0.000 1.049 4 K CA 0.930 57.232 56.287 0.024 0.000 0.945 4 K CB -1.025 31.487 32.500 0.020 0.000 0.724 4 K HN -0.158 8.107 8.250 0.026 0.000 0.440 5 P HA 0.035 4.461 4.420 0.010 0.000 0.268 5 P C -1.281 176.026 177.300 0.012 0.000 1.541 5 P CA -0.297 62.810 63.100 0.011 0.000 1.093 5 P CB -1.277 30.429 31.700 0.010 0.000 1.551 6 D N 2.118 122.525 120.400 0.012 0.000 4.288 6 D HA -0.371 4.276 4.640 0.012 0.000 0.234 6 D C -1.051 175.259 176.300 0.016 0.000 1.054 6 D CA 1.400 55.408 54.000 0.012 0.000 1.227 6 D CB -0.107 40.699 40.800 0.010 0.000 0.788 6 D HN -0.086 8.290 8.370 0.011 0.000 0.393 7 N N 1.951 120.664 118.700 0.021 0.000 2.444 7 N HA -0.000 4.755 4.740 0.025 0.000 0.255 7 N C -1.040 174.484 175.510 0.022 0.000 1.255 7 N CA -0.988 52.078 53.050 0.026 0.000 0.933 7 N CB 0.239 38.748 38.487 0.037 0.000 1.143 7 N HN -0.033 8.359 8.380 0.021 0.000 0.453 8 P HA 0.036 4.466 4.420 0.016 0.000 0.302 8 P C -1.030 176.282 177.300 0.021 0.000 1.301 8 P CA -0.883 62.228 63.100 0.018 0.000 0.745 8 P CB 0.596 32.305 31.700 0.016 0.000 1.331 9 G N -2.987 105.824 108.800 0.018 0.000 4.504 9 G HA2 -0.043 4.042 3.960 0.023 0.000 0.229 9 G HA3 -0.043 3.929 3.960 0.019 0.000 0.229 9 G C -0.349 174.560 174.900 0.015 0.000 3.132 9 G CA -0.058 45.053 45.100 0.019 0.000 0.731 9 G HN 0.194 8.493 8.290 0.015 0.000 0.253 10 E N -0.650 119.558 120.200 0.013 0.000 2.357 10 E HA 0.138 4.494 4.350 0.009 0.000 0.202 10 E C -0.826 175.779 176.600 0.008 0.000 0.855 10 E CA 0.258 56.663 56.400 0.009 0.000 1.048 10 E CB 2.022 31.726 29.700 0.007 0.000 1.037 10 E HN 0.068 8.436 8.360 0.013 0.000 0.499 11 D N -1.226 119.179 120.400 0.008 0.000 2.145 11 D HA 0.067 4.711 4.640 0.007 0.000 0.157 11 D C -2.084 174.219 176.300 0.004 0.000 1.106 11 D CA 0.966 54.969 54.000 0.005 0.000 0.890 11 D CB 0.413 41.214 40.800 0.001 0.000 3.058 11 D HN -0.301 8.075 8.370 0.009 0.000 0.495 12 A N 2.537 125.360 122.820 0.005 0.000 2.550 12 A HA 0.212 4.531 4.320 -0.002 0.000 0.295 12 A C -3.408 174.178 177.584 0.003 0.000 1.001 12 A CA -0.521 51.518 52.037 0.002 0.000 0.660 12 A CB 1.020 20.023 19.000 0.005 0.000 1.308 12 A HN -0.092 8.062 8.150 0.007 0.000 0.426 13 P HA 0.172 4.590 4.420 -0.003 0.000 0.274 13 P C -0.247 177.055 177.300 0.003 0.000 1.256 13 P CA -0.583 62.514 63.100 -0.004 0.000 0.795 13 P CB 0.905 32.596 31.700 -0.015 0.000 1.038 14 A N 0.004 122.829 122.820 0.008 0.000 1.710 14 A HA -0.301 4.013 4.320 -0.010 0.000 0.225 14 A C 1.351 178.946 177.584 0.019 0.000 0.527 14 A CA 2.224 54.258 52.037 -0.006 0.000 1.123 14 A CB -1.512 17.472 19.000 -0.027 0.000 1.445 14 A HN 0.477 8.635 8.150 0.013 0.000 0.714 15 E N -0.283 119.937 120.200 0.033 0.000 2.489 15 E HA -0.073 4.323 4.350 0.076 0.000 0.193 15 E C 0.062 176.703 176.600 0.069 0.000 1.057 15 E CA 1.441 57.876 56.400 0.058 0.000 0.866 15 E CB 0.134 29.864 29.700 0.049 0.000 0.916 15 E HN -0.143 8.142 8.360 0.023 0.089 0.500 16 D N -1.567 118.870 120.400 0.062 0.000 2.423 16 D HA -0.016 4.664 4.640 0.067 0.000 0.212 16 D C 1.865 178.229 176.300 0.107 0.000 1.060 16 D CA 1.166 55.205 54.000 0.065 0.000 0.872 16 D CB 0.311 41.128 40.800 0.029 0.000 1.012 16 D HN -0.248 8.177 8.370 0.049 -0.025 0.503 17 L N -0.589 120.712 121.223 0.130 0.000 2.275 17 L HA -0.236 4.226 4.340 0.204 0.000 0.215 17 L C 0.744 177.843 176.870 0.382 0.000 1.119 17 L CA 1.809 56.794 54.840 0.242 0.000 0.790 17 L CB -0.036 42.159 42.059 0.227 0.000 0.919 17 L HN -0.230 7.959 8.230 0.098 0.099 0.443 18 A N -1.019 121.967 122.820 0.276 0.000 1.877 18 A HA -0.417 4.119 4.320 0.360 0.000 0.216 18 A C 1.624 179.348 177.584 0.234 0.000 1.186 18 A CA 3.528 55.731 52.037 0.276 0.000 0.620 18 A CB -0.915 18.207 19.000 0.203 0.000 0.822 18 A HN -0.174 8.065 8.150 0.195 0.028 0.443 19 R N -3.532 117.075 120.500 0.179 0.000 2.200 19 R HA -0.283 4.123 4.340 0.111 0.000 0.234 19 R C 2.200 178.597 176.300 0.161 0.000 1.127 19 R CA 2.841 59.023 56.100 0.137 0.000 0.989 19 R CB -0.323 30.038 30.300 0.103 0.000 0.869 19 R HN -0.020 8.346 8.270 0.160 0.000 0.459 20 Y N -2.000 118.333 120.300 0.055 0.000 2.500 20 Y HA -0.070 4.475 4.550 -0.009 0.000 0.270 20 Y C -0.270 175.622 175.900 -0.013 0.000 1.134 20 Y CA 1.294 59.389 58.100 -0.010 0.000 1.293 20 Y CB 0.330 38.744 38.460 -0.076 0.000 1.063 20 Y HN -0.705 7.589 8.280 0.322 0.179 0.534 21 Y N -1.524 118.695 120.300 -0.135 0.000 2.524 21 Y HA 0.028 4.324 4.550 -0.424 0.000 0.270 21 Y C 0.891 176.740 175.900 -0.084 0.000 1.094 21 Y CA 1.829 59.812 58.100 -0.196 0.000 1.276 21 Y CB 1.051 39.494 38.460 -0.029 0.000 1.130 21 Y HN -0.219 8.003 8.280 0.245 0.205 0.536 22 S N -1.408 114.382 115.700 0.149 0.000 2.425 22 S HA -0.112 4.419 4.470 0.102 0.000 0.225 22 S C 0.794 175.440 174.600 0.075 0.000 1.024 22 S CA 2.495 60.754 58.200 0.099 0.000 0.951 22 S CB 0.663 63.911 63.200 0.080 0.000 0.796 22 S HN 0.375 8.683 8.310 0.160 0.099 0.498 23 A N 0.421 123.281 122.820 0.065 0.000 2.072 23 A HA -0.106 4.277 4.320 0.105 0.000 0.216 23 A C 0.836 178.501 177.584 0.135 0.000 1.156 23 A CA 2.490 54.582 52.037 0.091 0.000 0.701 23 A CB -0.469 18.574 19.000 0.072 0.000 0.816 23 A HN -0.742 7.441 8.150 0.056 0.000 0.458 24 L N -3.453 117.798 121.223 0.047 0.000 2.450 24 L HA -0.173 4.364 4.340 0.330 0.000 0.224 24 L C 1.069 178.000 176.870 0.102 0.000 1.149 24 L CA 2.213 57.107 54.840 0.090 0.000 0.816 24 L CB -1.583 40.352 42.059 -0.206 0.000 0.932 24 L HN -0.026 8.054 8.230 -0.038 0.127 0.449 25 R N -0.471 120.090 120.500 0.101 0.000 2.055 25 R HA -0.178 4.178 4.340 0.026 0.000 0.221 25 R C 1.800 178.169 176.300 0.115 0.000 1.154 25 R CA 2.928 59.077 56.100 0.081 0.000 0.975 25 R CB 0.188 30.544 30.300 0.093 0.000 0.869 25 R HN -0.701 7.464 8.270 0.108 0.170 0.437 26 H N -0.270 118.831 119.070 0.051 0.000 2.489 26 H HA -0.280 4.294 4.556 0.031 0.000 0.293 26 H C 1.474 176.859 175.328 0.094 0.000 1.066 26 H CA 2.796 58.877 56.048 0.056 0.000 1.305 26 H CB 0.700 30.497 29.762 0.059 0.000 1.386 26 H HN -0.416 8.032 8.280 0.279 0.000 0.551 27 Y N -1.441 118.897 120.300 0.063 0.000 2.262 27 Y HA -0.114 4.442 4.550 0.010 0.000 0.295 27 Y C 1.111 177.005 175.900 -0.010 0.000 1.121 27 Y CA 1.815 59.924 58.100 0.015 0.000 1.144 27 Y CB 0.786 39.255 38.460 0.015 0.000 1.043 27 Y HN -0.272 8.155 8.280 0.301 0.033 0.528 28 I N -0.484 119.775 120.570 -0.517 0.000 2.928 28 I HA -0.239 3.391 4.170 -0.900 0.000 0.266 28 I C 2.055 178.009 176.117 -0.272 0.000 1.234 28 I CA -0.230 60.717 61.300 -0.588 0.000 1.483 28 I CB -1.993 35.755 38.000 -0.421 0.000 1.097 28 I HN -0.359 7.612 8.210 -0.210 0.113 0.455 29 N N 1.820 120.421 118.700 -0.166 0.000 2.258 29 N HA -0.274 4.411 4.740 -0.090 0.000 0.187 29 N C 1.975 177.413 175.510 -0.121 0.000 1.012 29 N CA 2.835 55.814 53.050 -0.119 0.000 0.870 29 N CB -0.198 38.208 38.487 -0.134 0.000 0.977 29 N HN 0.479 8.555 8.380 -0.124 0.229 0.434 30 L N -2.190 118.951 121.223 -0.137 0.000 2.376 30 L HA -0.149 4.142 4.340 -0.082 0.000 0.219 30 L C -0.283 176.532 176.870 -0.092 0.000 1.133 30 L CA 0.665 55.447 54.840 -0.098 0.000 0.816 30 L CB 0.003 42.023 42.059 -0.064 0.000 0.933 30 L HN -0.751 7.350 8.230 -0.166 0.029 0.449 34 Q N 1.342 121.185 119.800 0.072 0.000 2.308 34 Q HA -0.286 4.069 4.340 0.026 0.000 0.209 34 Q C 0.211 176.231 176.000 0.033 0.000 0.985 34 Q CA 2.159 57.982 55.803 0.033 0.000 0.881 34 Q CB -0.273 28.468 28.738 0.004 0.000 0.917 34 Q HN 0.014 8.308 8.270 0.039 0.000 0.443 35 R N -4.188 116.347 120.500 0.059 0.000 2.568 35 R HA 0.173 4.530 4.340 0.028 0.000 0.288 35 R C -0.877 175.497 176.300 0.123 0.000 1.077 35 R CA 0.017 56.151 56.100 0.056 0.000 1.102 35 R CB -0.334 29.987 30.300 0.034 0.000 1.278 35 R HN -0.305 7.967 8.270 0.066 0.038 0.560 36 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 36 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 36 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 36 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 36 Y HN 0.000 8.197 8.280 0.124 0.157 0.758