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 1pyu_1_A DATA FIRST_RESID -3 DATA SEQUENCE PRGSMIRTML QGKLHRVKVT HADLHYEG 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 -3 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.300 177.300 0.001 0.000 1.155 -3 P CA 0.000 63.100 63.100 0.000 0.000 0.800 -3 P CB 0.000 31.700 31.700 0.000 0.000 0.726 -2 R N 0.611 121.111 120.500 0.001 0.000 2.583 -2 R HA 0.485 4.825 4.340 0.000 0.000 0.274 -2 R C 1.237 177.537 176.300 0.001 0.000 0.998 -2 R CA 0.959 57.059 56.100 0.001 0.000 1.081 -2 R CB -1.386 28.915 30.300 0.001 0.000 0.940 -2 R HN 1.789 nan 8.270 nan 0.000 0.413 -1 G N -0.931 107.870 108.800 0.001 0.000 2.153 -1 G HA2 0.058 4.018 3.960 0.000 0.000 0.252 -1 G HA3 0.058 4.018 3.960 0.000 0.000 0.252 -1 G C 0.705 175.605 174.900 0.001 0.000 0.994 -1 G CA 1.117 46.217 45.100 0.001 0.000 0.698 -1 G HN 2.117 nan 8.290 nan 0.000 0.521 0 S N -0.219 115.481 115.700 0.001 0.000 2.572 0 S HA 0.645 5.115 4.470 0.000 0.000 0.279 0 S C 0.758 175.359 174.600 0.001 0.000 1.341 0 S CA 0.731 58.931 58.200 0.001 0.000 1.043 0 S CB 0.244 63.444 63.200 0.001 0.000 0.887 0 S HN 1.678 nan 8.310 nan 0.000 0.516 1 M N 3.539 123.139 119.600 0.001 0.000 2.200 1 M HA 0.520 5.000 4.480 0.000 0.000 0.355 1 M C -1.298 175.003 176.300 0.001 0.000 1.283 1 M CA -0.136 55.164 55.300 0.001 0.000 1.124 1 M CB 0.162 32.763 32.600 0.001 0.000 1.625 1 M HN 0.404 nan 8.290 nan 0.000 0.463 2 I N 5.027 125.598 120.570 0.001 0.000 2.354 2 I HA 0.482 4.652 4.170 0.000 0.000 0.292 2 I C 0.088 176.206 176.117 0.001 0.000 0.989 2 I CA -0.458 60.842 61.300 0.001 0.000 1.188 2 I CB 1.273 39.273 38.000 0.001 0.000 1.342 2 I HN 0.832 nan 8.210 nan 0.000 0.457 3 R N 3.629 124.130 120.500 0.001 0.000 2.457 3 R HA 0.480 4.820 4.340 0.000 0.000 0.284 3 R C -0.405 175.896 176.300 0.002 0.000 1.024 3 R CA -0.526 55.575 56.100 0.001 0.000 1.025 3 R CB 1.136 31.436 30.300 0.001 0.000 1.063 3 R HN 0.472 nan 8.270 nan 0.000 0.493 4 T N 3.777 118.332 114.554 0.002 0.000 2.743 4 T HA 0.448 4.798 4.350 0.000 0.000 0.292 4 T C 0.107 174.809 174.700 0.002 0.000 0.972 4 T CA -0.477 61.624 62.100 0.002 0.000 0.967 4 T CB 0.639 69.509 68.868 0.003 0.000 0.926 4 T HN 0.133 nan 8.240 nan 0.000 0.459 5 M N 2.935 122.536 119.600 0.002 0.000 2.530 5 M HA 0.427 4.907 4.480 0.000 0.000 0.307 5 M C -0.478 175.824 176.300 0.003 0.000 1.161 5 M CA -1.508 53.793 55.300 0.002 0.000 0.903 5 M CB 1.684 34.284 32.600 0.001 0.000 1.711 5 M HN 0.441 nan 8.290 nan 0.000 0.451 6 L N 3.414 124.639 121.223 0.003 0.000 2.562 6 L HA -0.013 4.327 4.340 0.000 0.000 0.271 6 L C 1.414 178.285 176.870 0.003 0.000 1.167 6 L CA 0.868 55.710 54.840 0.004 0.000 0.917 6 L CB 0.186 42.248 42.059 0.004 0.000 1.187 6 L HN 0.751 nan 8.230 nan 0.000 0.482 7 Q N 4.060 123.863 119.800 0.004 0.000 2.062 7 Q HA 0.172 4.512 4.340 0.000 0.000 0.196 7 Q C 0.417 176.419 176.000 0.004 0.000 0.967 7 Q CA 1.161 56.967 55.803 0.004 0.000 0.832 7 Q CB 0.364 29.104 28.738 0.004 0.000 0.899 7 Q HN 0.862 nan 8.270 nan 0.000 0.442 8 G N 0.051 108.856 108.800 0.007 0.000 2.489 8 G HA2 0.468 4.428 3.960 0.000 0.000 0.291 8 G HA3 0.468 4.428 3.960 0.000 0.000 0.291 8 G C -1.885 173.025 174.900 0.016 0.000 1.487 8 G CA -0.422 44.684 45.100 0.009 0.000 0.795 8 G HN 0.173 nan 8.290 nan 0.000 0.513 9 K N -0.586 119.828 120.400 0.023 0.000 2.551 9 K HA 0.713 5.033 4.320 0.000 0.000 0.269 9 K C -1.382 175.248 176.600 0.049 0.000 0.949 9 K CA -1.103 55.207 56.287 0.038 0.000 0.849 9 K CB 1.951 34.485 32.500 0.056 0.000 1.411 9 K HN 0.389 nan 8.250 nan 0.000 0.432 10 L N 2.657 123.908 121.223 0.048 0.000 2.255 10 L HA 0.322 4.662 4.340 0.000 0.000 0.289 10 L C -0.607 176.308 176.870 0.076 0.000 1.046 10 L CA -0.885 53.985 54.840 0.051 0.000 0.816 10 L CB 0.522 42.593 42.059 0.021 0.000 1.197 10 L HN 0.677 nan 8.230 nan 0.000 0.427 11 H N 5.096 124.164 119.070 -0.003 0.000 2.640 11 H HA 0.312 4.868 4.556 0.000 0.000 0.297 11 H C -0.148 175.179 175.328 -0.003 0.000 1.073 11 H CA -0.355 55.691 56.048 -0.003 0.000 1.305 11 H CB 0.292 30.052 29.762 -0.002 0.000 1.404 11 H HN 0.471 nan 8.280 nan 0.000 0.459 12 R N 2.384 122.670 120.500 -0.357 0.000 3.322 12 R HA -0.146 4.194 4.340 0.000 0.000 0.266 12 R C -0.768 175.466 176.300 -0.111 0.000 1.072 12 R CA 0.468 56.403 56.100 -0.275 0.000 0.715 12 R CB -1.887 28.210 30.300 -0.339 0.000 1.199 12 R HN 0.342 nan 8.270 nan 0.000 0.421 13 V N 0.764 120.634 119.914 -0.074 0.000 2.785 13 V HA 0.299 4.419 4.120 0.000 0.000 0.300 13 V C 0.570 176.641 176.094 -0.039 0.000 1.062 13 V CA -0.218 62.059 62.300 -0.039 0.000 1.029 13 V CB 1.620 33.429 31.823 -0.022 0.000 1.024 13 V HN 0.256 nan 8.190 nan 0.000 0.477 14 K N 3.888 124.273 120.400 -0.026 0.000 2.185 14 K HA 0.523 4.843 4.320 0.000 0.000 0.269 14 K C -1.059 175.532 176.600 -0.014 0.000 0.987 14 K CA -0.663 55.610 56.287 -0.022 0.000 0.865 14 K CB 1.707 34.197 32.500 -0.017 0.000 1.090 14 K HN 0.554 nan 8.250 nan 0.000 0.450 15 V N 4.127 124.032 119.914 -0.015 0.000 2.485 15 V HA -0.035 4.085 4.120 0.000 0.000 0.287 15 V C 1.432 177.529 176.094 0.005 0.000 1.022 15 V CA 0.467 62.763 62.300 -0.007 0.000 1.067 15 V CB 0.824 32.639 31.823 -0.014 0.000 0.967 15 V HN 1.069 nan 8.190 nan 0.000 0.479 16 T N 0.795 115.364 114.554 0.024 0.000 3.014 16 T HA 0.159 4.509 4.350 0.000 0.000 0.250 16 T C 0.348 175.113 174.700 0.108 0.000 1.060 16 T CA 0.303 62.431 62.100 0.046 0.000 1.040 16 T CB -0.053 68.837 68.868 0.037 0.000 0.971 16 T HN 0.726 nan 8.240 nan 0.000 0.497 17 H N -0.212 118.842 119.070 -0.027 0.000 3.085 17 H HA 0.624 5.180 4.556 0.000 0.000 0.356 17 H C -1.844 173.465 175.328 -0.032 0.000 1.178 17 H CA -0.261 55.772 56.048 -0.026 0.000 1.214 17 H CB 1.878 31.623 29.762 -0.029 0.000 1.881 17 H HN 0.285 nan 8.280 nan 0.000 0.538 18 A N 3.251 125.875 122.820 -0.326 0.000 2.530 18 A HA 0.591 4.911 4.320 0.000 0.000 0.279 18 A C -1.315 176.115 177.584 -0.257 0.000 1.109 18 A CA 0.081 52.007 52.037 -0.184 0.000 0.763 18 A CB 0.271 19.203 19.000 -0.113 0.000 1.257 18 A HN 0.901 nan 8.150 nan 0.000 0.424 19 D N 2.076 122.396 120.400 -0.134 0.000 2.471 19 D HA 0.500 5.140 4.640 0.000 0.000 0.245 19 D C 0.595 176.913 176.300 0.029 0.000 1.116 19 D CA -0.375 53.591 54.000 -0.057 0.000 0.853 19 D CB 1.297 nan 40.800 nan 0.000 1.123 19 D HN 0.575 nan 8.370 nan 0.000 0.540 20 L N 1.424 122.655 121.223 0.013 0.000 2.046 20 L HA 0.065 4.405 4.340 0.000 0.000 0.208 20 L C 2.123 179.036 176.870 0.071 0.000 1.077 20 L CA 2.598 57.459 54.840 0.034 0.000 0.747 20 L CB -0.515 41.552 42.059 0.014 0.000 0.896 20 L HN 0.856 nan 8.230 nan 0.000 0.432 21 H N -1.961 117.155 119.070 0.078 0.000 2.882 21 H HA 0.328 4.884 4.556 0.000 0.000 0.258 21 H C -1.244 174.176 175.328 0.153 0.000 1.579 21 H CA -0.600 55.500 56.048 0.086 0.000 1.340 21 H CB -0.845 28.949 29.762 0.053 0.000 1.645 21 H HN 0.303 nan 8.280 nan 0.000 0.541 22 Y N 1.761 122.078 120.300 0.029 0.000 2.331 22 Y HA 0.323 4.873 4.550 -0.000 0.000 0.338 22 Y C 0.222 176.135 175.900 0.020 0.000 0.976 22 Y CA -1.275 56.844 58.100 0.032 0.000 1.137 22 Y CB 1.466 39.949 38.460 0.038 0.000 1.172 22 Y HN 0.621 nan 8.280 nan 0.000 0.478 23 E N 4.564 124.475 120.200 -0.481 0.000 2.499 23 E HA 0.231 4.581 4.350 0.000 0.000 0.207 23 E C 0.212 176.486 176.600 -0.542 0.000 1.034 23 E CA -0.170 56.002 56.400 -0.380 0.000 1.098 23 E CB 0.614 30.197 29.700 -0.195 0.000 1.148 23 E HN 0.849 nan 8.360 nan 0.000 0.447 24 G N 0.000 108.142 108.800 -1.096 0.000 5.446 24 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 24 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 24 G CA 0.000 44.722 45.100 -0.629 0.000 0.502 24 G HN 0.000 nan 8.290 nan 0.000 0.925