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 1p0t_1_A DATA FIRST_RESID 17 DATA SEQUENCE TPcVPAEcFD LLVRHcVAcG LLRTP 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.577 174.700 -0.205 0.000 1.109 17 T CA 0.000 62.004 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 18 P HA 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.094 177.352 177.300 -0.070 0.000 1.227 18 P CA -0.342 62.680 63.100 -0.130 0.000 0.788 18 P CB 0.392 32.049 31.700 -0.072 0.000 0.926 19 c N -0.489 118.103 118.600 -0.013 0.000 2.345 19 c HA 0.327 4.897 4.570 0.001 0.000 0.369 19 c C 0.850 174.955 174.090 0.025 0.000 1.273 19 c CA -0.841 55.506 56.329 0.031 0.000 2.310 19 c CB 0.913 43.479 42.510 0.093 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.001 122.933 119.914 0.030 0.000 2.901 20 V HA 0.090 4.211 4.120 0.001 0.000 0.307 20 V C -1.901 174.208 176.094 0.024 0.000 1.084 20 V CA -0.353 61.960 62.300 0.022 0.000 1.184 20 V CB -0.132 31.705 31.823 0.023 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.228 nan 4.420 nan 0.000 0.268 21 P C 0.343 177.654 177.300 0.019 0.000 1.208 21 P CA 1.023 64.133 63.100 0.018 0.000 0.777 21 P CB 0.437 32.144 31.700 0.012 0.000 0.875 22 A N 0.333 123.165 122.820 0.020 0.000 2.952 22 A HA -0.235 4.085 4.320 0.001 0.000 0.252 22 A C 0.268 177.866 177.584 0.024 0.000 1.323 22 A CA 1.205 53.254 52.037 0.019 0.000 0.957 22 A CB -2.477 16.532 19.000 0.014 0.000 1.130 22 A HN 0.607 nan 8.150 nan 0.000 0.799 23 E N -1.080 119.140 120.200 0.034 0.000 2.287 23 E HA 0.526 4.876 4.350 0.001 0.000 0.274 23 E C -0.494 176.147 176.600 0.067 0.000 0.896 23 E CA -0.408 56.019 56.400 0.046 0.000 0.788 23 E CB 1.510 31.238 29.700 0.047 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.620 121.266 118.600 0.077 0.000 2.354 24 c HA 0.494 5.064 4.570 0.001 0.000 0.381 24 c C -0.411 173.790 174.090 0.186 0.000 1.240 24 c CA -0.591 55.804 56.329 0.110 0.000 2.089 24 c CB 0.505 43.060 42.510 0.075 0.000 2.234 24 c HN 0.729 nan 8.230 nan 0.000 0.544 25 F N 2.498 122.462 119.950 0.022 0.000 2.371 25 F HA 0.279 4.807 4.527 0.000 0.000 0.363 25 F C 0.332 176.149 175.800 0.029 0.000 1.122 25 F CA -0.654 57.363 58.000 0.029 0.000 1.129 25 F CB 0.022 39.034 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.277 126.455 120.400 -0.371 0.000 2.339 26 D HA 0.060 4.700 4.640 0.001 0.000 0.256 26 D C 1.158 177.105 176.300 -0.589 0.000 1.214 26 D CA 0.210 54.008 54.000 -0.337 0.000 0.877 26 D CB 0.913 41.600 40.800 -0.189 0.000 1.111 26 D HN 0.712 nan 8.370 nan 0.000 0.478 27 L N 3.839 124.842 121.223 -0.366 0.000 2.376 27 L HA -0.128 4.213 4.340 0.001 0.000 0.219 27 L C 2.110 178.860 176.870 -0.199 0.000 1.133 27 L CA 0.273 54.935 54.840 -0.296 0.000 0.816 27 L CB -0.093 41.903 42.059 -0.106 0.000 0.933 27 L HN 0.425 nan 8.230 nan 0.000 0.449 28 L N -1.081 120.046 121.223 -0.160 0.000 2.209 28 L HA -0.007 4.334 4.340 0.001 0.000 0.207 28 L C 1.843 178.657 176.870 -0.093 0.000 1.094 28 L CA 1.392 56.174 54.840 -0.097 0.000 0.790 28 L CB 0.184 42.203 42.059 -0.066 0.000 0.932 28 L HN -0.066 nan 8.230 nan 0.000 0.447 29 V N -0.488 119.354 119.914 -0.120 0.000 3.660 29 V HA 0.190 4.311 4.120 0.001 0.000 0.276 29 V C 0.630 176.668 176.094 -0.092 0.000 1.317 29 V CA -0.164 62.103 62.300 -0.054 0.000 1.097 29 V CB -0.572 31.261 31.823 0.017 0.000 0.863 29 V HN 0.434 nan 8.190 nan 0.000 0.438 30 R N 0.792 121.130 120.500 -0.271 0.000 3.416 30 R HA -0.185 4.156 4.340 0.001 0.000 0.263 30 R C -0.067 176.137 176.300 -0.159 0.000 1.053 30 R CA 0.632 56.552 56.100 -0.300 0.000 0.705 30 R CB -2.453 27.809 30.300 -0.063 0.000 1.124 30 R HN 0.594 nan 8.270 nan 0.000 0.444 31 H N -1.736 117.196 119.070 -0.231 0.000 2.949 31 H HA 0.450 5.006 4.556 0.001 0.000 0.310 31 H C -0.318 175.073 175.328 0.105 0.000 1.405 31 H CA -0.526 55.536 56.048 0.024 0.000 1.253 31 H CB 2.060 31.810 29.762 -0.020 0.000 1.932 31 H HN 0.148 nan 8.280 nan 0.000 0.602 32 c N 2.536 121.374 118.600 0.397 0.000 2.298 32 c HA 0.563 5.134 4.570 0.001 0.000 0.323 32 c C -0.194 173.966 174.090 0.117 0.000 1.284 32 c CA -0.588 55.900 56.329 0.265 0.000 1.577 32 c CB -0.355 42.294 42.510 0.231 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.115 121.074 119.914 0.074 0.000 3.007 33 V HA 0.914 5.034 4.120 0.001 0.000 0.311 33 V C 0.137 176.244 176.094 0.022 0.000 1.120 33 V CA -0.945 61.365 62.300 0.016 0.000 0.980 33 V CB 1.268 33.081 31.823 -0.017 0.000 1.033 33 V HN 1.069 nan 8.190 nan 0.000 0.429 34 A N 1.177 124.001 122.820 0.007 0.000 2.561 34 A HA 0.131 4.452 4.320 0.001 0.000 0.251 34 A C 1.301 178.892 177.584 0.011 0.000 1.062 34 A CA 0.597 52.639 52.037 0.010 0.000 0.761 34 A CB -0.632 18.369 19.000 0.001 0.000 0.986 34 A HN 1.383 nan 8.150 nan 0.000 0.510 35 c N 2.615 121.226 118.600 0.018 0.000 2.399 35 c HA -0.091 4.480 4.570 0.001 0.000 0.296 35 c C 2.526 176.622 174.090 0.009 0.000 1.415 35 c CA 0.960 57.300 56.329 0.018 0.000 1.798 35 c CB -1.652 40.872 42.510 0.022 0.000 1.802 35 c HN 1.005 nan 8.230 nan 0.000 0.549 36 G N 0.270 109.073 108.800 0.005 0.000 2.509 36 G HA2 -0.068 3.892 3.960 0.001 0.000 0.218 36 G HA3 -0.068 3.892 3.960 0.001 0.000 0.218 36 G C 1.445 176.344 174.900 -0.002 0.000 1.124 36 G CA 0.309 45.410 45.100 0.002 0.000 0.776 36 G HN 0.570 nan 8.290 nan 0.000 0.547 37 L N -0.706 120.514 121.223 -0.004 0.000 2.240 37 L HA 0.205 4.545 4.340 0.001 0.000 0.211 37 L C 0.134 176.998 176.870 -0.009 0.000 1.106 37 L CA 0.048 54.883 54.840 -0.009 0.000 0.793 37 L CB -0.112 41.938 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.093 121.313 121.223 -0.006 0.000 2.296 38 L HA 0.348 4.689 4.340 0.001 0.000 0.286 38 L C -0.090 176.780 176.870 -0.001 0.000 1.023 38 L CA -0.070 54.767 54.840 -0.005 0.000 0.812 38 L CB 1.494 43.550 42.059 -0.006 0.000 1.223 38 L HN -0.042 nan 8.230 nan 0.000 0.421 39 R N 1.651 122.150 120.500 -0.001 0.000 2.215 39 R HA 0.560 4.900 4.340 0.001 0.000 0.336 39 R C -0.511 175.790 176.300 0.002 0.000 0.996 39 R CA -0.402 55.698 56.100 0.001 0.000 0.847 39 R CB 0.828 31.128 30.300 -0.001 0.000 1.127 39 R HN 0.685 nan 8.270 nan 0.000 0.465 40 T N 1.008 115.565 114.554 0.005 0.000 2.864 40 T HA 0.496 4.846 4.350 0.001 0.000 0.299 40 T C -1.542 173.163 174.700 0.007 0.000 1.011 40 T CA -1.457 60.647 62.100 0.007 0.000 0.975 40 T CB 1.361 70.235 68.868 0.010 0.000 0.962 40 T HN 0.282 nan 8.240 nan 0.000 0.448 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.103 63.100 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000