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 1zmi_1_A DATA FIRST_RESID 1 DATA SEQUENCE cYcRIPAcIA GERRYXTcIY QGRLWAFcc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 173.648 174.090 -0.736 0.000 1.270 1 c CA 0.000 55.992 56.329 -0.561 0.000 1.963 1 c CB 0.000 42.178 42.510 -0.553 0.000 2.134 2 Y N -0.653 119.573 120.300 -0.123 0.000 2.588 2 Y HA 0.618 5.168 4.550 0.001 0.000 0.343 2 Y C -0.083 175.841 175.900 0.040 0.000 1.065 2 Y CA -0.866 57.216 58.100 -0.030 0.000 1.038 2 Y CB 1.211 39.657 38.460 -0.024 0.000 1.297 2 Y HN 0.763 nan 8.280 nan 0.000 0.467 3 c N 2.824 121.565 118.600 0.236 0.000 2.281 3 c HA 0.745 5.316 4.570 0.001 0.000 0.325 3 c C -0.159 174.132 174.090 0.336 0.000 1.282 3 c CA -0.897 55.570 56.329 0.229 0.000 1.640 3 c CB -0.354 42.128 42.510 -0.046 0.000 2.288 3 c HN 0.678 nan 8.230 nan 0.000 0.507 4 R N 2.717 123.505 120.500 0.480 0.000 2.795 4 R HA 0.786 5.127 4.340 0.001 0.000 0.275 4 R C -1.463 175.083 176.300 0.410 0.000 0.981 4 R CA -0.653 55.725 56.100 0.463 0.000 0.917 4 R CB 2.001 32.445 30.300 0.240 0.000 1.202 4 R HN 0.600 nan 8.270 nan 0.000 0.469 5 I N 2.488 123.202 120.570 0.239 0.000 2.499 5 I HA 0.285 4.456 4.170 0.001 0.000 0.288 5 I C -1.295 174.822 176.117 0.000 0.000 1.048 5 I CA -1.568 59.711 61.300 -0.036 0.000 1.062 5 I CB 2.667 40.432 38.000 -0.392 0.000 1.238 5 I HN 0.600 nan 8.210 nan 0.000 0.426 6 P HA 0.358 nan 4.420 nan 0.000 0.245 6 P C -0.133 177.175 177.300 0.013 0.000 1.203 6 P CA 0.297 63.383 63.100 -0.025 0.000 0.792 6 P CB 0.981 32.665 31.700 -0.027 0.000 0.997 7 A N -0.977 121.868 122.820 0.042 0.000 2.586 7 A HA 0.503 4.823 4.320 0.001 0.000 0.290 7 A C -0.625 176.997 177.584 0.065 0.000 1.086 7 A CA -0.602 51.463 52.037 0.047 0.000 0.665 7 A CB 0.458 19.473 19.000 0.025 0.000 1.279 7 A HN 0.100 nan 8.150 nan 0.000 0.423 8 c N 0.617 119.252 118.600 0.059 0.000 2.705 8 c HA 0.494 5.064 4.570 0.001 0.000 0.382 8 c C 1.070 175.185 174.090 0.042 0.000 1.322 8 c CA 0.247 56.611 56.329 0.058 0.000 2.290 8 c CB -0.967 41.569 42.510 0.043 0.000 2.650 8 c HN 0.757 nan 8.230 nan 0.000 0.695 9 I N 0.351 120.947 120.570 0.042 0.000 3.474 9 I HA 0.769 4.940 4.170 0.001 0.000 0.294 9 I C 0.426 176.558 176.117 0.025 0.000 1.185 9 I CA -0.834 60.483 61.300 0.028 0.000 1.003 9 I CB 0.578 38.591 38.000 0.021 0.000 1.327 9 I HN 0.636 nan 8.210 nan 0.000 0.541 10 A N 1.129 123.960 122.820 0.018 0.000 2.531 10 A HA 0.429 4.750 4.320 0.001 0.000 0.236 10 A C 1.223 178.821 177.584 0.023 0.000 1.062 10 A CA 0.555 52.602 52.037 0.017 0.000 0.760 10 A CB -0.893 18.114 19.000 0.012 0.000 0.995 10 A HN 1.925 nan 8.150 nan 0.000 0.501 11 G N 1.176 109.989 108.800 0.023 0.000 2.176 11 G HA2 -0.190 3.771 3.960 0.001 0.000 0.253 11 G HA3 -0.190 3.771 3.960 0.001 0.000 0.253 11 G C -0.025 174.898 174.900 0.038 0.000 0.979 11 G CA 0.636 45.753 45.100 0.028 0.000 0.641 11 G HN 0.907 nan 8.290 nan 0.000 0.530 12 E N -0.467 119.757 120.200 0.041 0.000 2.299 12 E HA 0.766 5.117 4.350 0.001 0.000 0.265 12 E C 0.096 176.720 176.600 0.040 0.000 0.911 12 E CA -0.968 55.464 56.400 0.053 0.000 0.789 12 E CB 1.593 31.327 29.700 0.057 0.000 1.246 12 E HN 0.352 nan 8.360 nan 0.000 0.427 13 R N 0.633 121.166 120.500 0.054 0.000 2.867 13 R HA 0.461 4.801 4.340 0.001 0.000 0.268 13 R C -0.611 175.630 176.300 -0.097 0.000 1.014 13 R CA -1.093 54.977 56.100 -0.050 0.000 0.946 13 R CB 1.893 32.109 30.300 -0.140 0.000 1.208 13 R HN 0.298 nan 8.270 nan 0.000 0.477 14 R N 1.534 121.931 120.500 -0.173 0.000 2.298 14 R HA 0.200 4.540 4.340 0.001 0.000 0.310 14 R C -1.029 175.093 176.300 -0.297 0.000 1.068 14 R CA 0.220 56.251 56.100 -0.116 0.000 0.957 14 R CB 0.360 30.634 30.300 -0.043 0.000 1.003 14 R HN 0.482 nan 8.270 nan 0.000 0.454 18 c N 2.912 121.645 118.600 0.222 0.000 2.614 18 c HA 0.810 5.381 4.570 0.001 0.000 0.320 18 c C -0.297 173.957 174.090 0.273 0.000 1.200 18 c CA -0.966 55.459 56.329 0.159 0.000 1.700 18 c CB 0.611 43.187 42.510 0.109 0.000 2.275 18 c HN 0.819 nan 8.230 nan 0.000 0.492 19 I N 2.047 122.733 120.570 0.194 0.000 2.389 19 I HA 0.465 4.636 4.170 0.001 0.000 0.288 19 I C -1.113 175.173 176.117 0.281 0.000 0.999 19 I CA -0.262 61.191 61.300 0.255 0.000 1.129 19 I CB 1.195 39.283 38.000 0.147 0.000 1.288 19 I HN 0.670 nan 8.210 nan 0.000 0.444 20 Y N 5.813 126.251 120.300 0.229 0.000 2.436 20 Y HA 0.174 4.724 4.550 0.001 0.000 0.327 20 Y C -0.291 175.800 175.900 0.319 0.000 1.138 20 Y CA -0.905 57.262 58.100 0.111 0.000 1.042 20 Y CB 1.283 39.581 38.460 -0.271 0.000 1.302 20 Y HN 0.616 nan 8.280 nan 0.000 0.439 21 Q N 4.277 123.868 119.800 -0.349 0.000 2.468 21 Q HA -0.210 4.130 4.340 0.001 0.000 0.289 21 Q C 0.992 176.974 176.000 -0.029 0.000 1.299 21 Q CA 1.741 57.364 55.803 -0.299 0.000 0.838 21 Q CB -1.664 26.788 28.738 -0.477 0.000 1.195 21 Q HN 1.760 nan 8.270 nan 0.000 0.456 22 G N -0.578 108.238 108.800 0.028 0.000 2.162 22 G HA2 -0.334 3.627 3.960 0.001 0.000 0.260 22 G HA3 -0.334 3.627 3.960 0.001 0.000 0.260 22 G C 0.160 175.092 174.900 0.053 0.000 0.976 22 G CA 0.689 45.811 45.100 0.035 0.000 0.655 22 G HN 0.376 nan 8.290 nan 0.000 0.533 23 R N -1.236 119.340 120.500 0.127 0.000 2.836 23 R HA 0.732 5.073 4.340 0.001 0.000 0.269 23 R C -0.375 176.012 176.300 0.146 0.000 1.010 23 R CA -1.026 55.097 56.100 0.040 0.000 0.930 23 R CB 1.371 31.569 30.300 -0.170 0.000 1.218 23 R HN 0.111 nan 8.270 nan 0.000 0.473 24 L N 1.313 122.542 121.223 0.010 0.000 2.307 24 L HA 0.474 4.815 4.340 0.001 0.000 0.282 24 L C -1.082 175.778 176.870 -0.017 0.000 1.051 24 L CA -0.372 54.537 54.840 0.115 0.000 0.804 24 L CB 0.734 42.828 42.059 0.059 0.000 1.197 24 L HN 0.415 nan 8.230 nan 0.000 0.431 25 W N 1.093 122.450 121.300 0.096 0.000 2.864 25 W HA 0.672 5.332 4.660 0.001 0.000 0.343 25 W C -0.207 176.385 176.519 0.122 0.000 1.109 25 W CA -0.733 56.679 57.345 0.112 0.000 1.192 25 W CB 1.555 31.101 29.460 0.144 0.000 1.426 25 W HN 0.414 nan 8.180 nan 0.000 0.529 26 A N 2.257 125.277 122.820 0.332 0.000 2.409 26 A HA 0.437 4.758 4.320 0.001 0.000 0.262 26 A C -1.246 176.544 177.584 0.344 0.000 1.113 26 A CA -0.245 51.952 52.037 0.266 0.000 0.790 26 A CB -0.133 18.972 19.000 0.176 0.000 1.046 26 A HN 0.528 nan 8.150 nan 0.000 0.496 27 F N 3.577 123.623 119.950 0.159 0.000 2.390 27 F HA 0.494 5.022 4.527 0.001 0.000 0.361 27 F C -0.341 175.556 175.800 0.163 0.000 1.124 27 F CA -1.158 56.926 58.000 0.141 0.000 1.149 27 F CB 0.443 39.512 39.000 0.116 0.000 1.160 27 F HN 0.499 nan 8.300 nan 0.000 0.501 28 c N 5.625 124.083 118.600 -0.237 0.000 2.369 28 c HA 0.751 5.322 4.570 0.001 0.000 0.322 28 c C -0.378 173.548 174.090 -0.273 0.000 1.258 28 c CA -0.844 55.407 56.329 -0.130 0.000 1.487 28 c CB -0.226 42.303 42.510 0.031 0.000 2.165 28 c HN 0.985 nan 8.230 nan 0.000 0.483 29 c N 0.000 118.540 118.600 -0.099 0.000 0.000 29 c HA 0.000 4.571 4.570 0.001 0.000 0.000 29 c CA 0.000 56.223 56.329 -0.176 0.000 0.000 29 c CB 0.000 42.245 42.510 -0.442 0.000 0.000 29 c HN 0.000 nan 8.230 nan 0.000 0.000