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_B 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 0.000 174.058 174.090 -0.054 0.000 1.270 1 c CA 0.000 56.234 56.329 -0.158 0.000 1.963 1 c CB 0.000 42.193 42.510 -0.529 0.000 2.134 2 Y N -1.545 118.515 120.300 -0.400 0.000 2.725 2 Y HA 0.793 5.343 4.550 -0.000 0.000 0.333 2 Y C -0.979 174.763 175.900 -0.263 0.000 1.242 2 Y CA -1.554 56.380 58.100 -0.275 0.000 1.059 2 Y CB 0.123 38.464 38.460 -0.197 0.000 1.306 2 Y HN 0.737 nan 8.280 nan 0.000 0.454 3 c N 2.331 120.687 118.600 -0.406 0.000 2.355 3 c HA 0.852 5.422 4.570 0.000 0.000 0.332 3 c C -0.133 173.850 174.090 -0.180 0.000 1.255 3 c CA -0.479 55.616 56.329 -0.389 0.000 1.792 3 c CB 0.505 42.599 42.510 -0.693 0.000 2.300 3 c HN 0.820 nan 8.230 nan 0.000 0.515 4 R N 2.158 122.684 120.500 0.043 0.000 2.673 4 R HA 0.799 5.140 4.340 0.000 0.000 0.281 4 R C -1.707 174.801 176.300 0.346 0.000 0.991 4 R CA -0.521 55.726 56.100 0.245 0.000 0.896 4 R CB 1.164 31.454 30.300 -0.017 0.000 1.201 4 R HN 0.787 nan 8.270 nan 0.000 0.457 5 I N 4.594 125.335 120.570 0.284 0.000 2.465 5 I HA 0.367 4.537 4.170 0.000 0.000 0.291 5 I C -1.311 174.831 176.117 0.040 0.000 1.014 5 I CA -1.833 59.502 61.300 0.058 0.000 1.093 5 I CB 2.528 40.414 38.000 -0.191 0.000 1.267 5 I HN 0.656 nan 8.210 nan 0.000 0.431 6 P HA 0.326 nan 4.420 nan 0.000 0.252 6 P C -0.228 177.080 177.300 0.012 0.000 1.218 6 P CA 0.281 63.378 63.100 -0.004 0.000 0.807 6 P CB 0.926 32.617 31.700 -0.015 0.000 1.072 7 A N -0.856 121.974 122.820 0.018 0.000 2.612 7 A HA 0.523 4.843 4.320 0.000 0.000 0.293 7 A C -0.572 177.004 177.584 -0.014 0.000 1.075 7 A CA -0.547 51.490 52.037 0.000 0.000 0.680 7 A CB 0.566 19.563 19.000 -0.004 0.000 1.279 7 A HN 0.092 nan 8.150 nan 0.000 0.411 8 c N 0.906 119.477 118.600 -0.048 0.000 2.656 8 c HA 0.545 5.115 4.570 0.000 0.000 0.391 8 c C 0.871 174.946 174.090 -0.025 0.000 1.300 8 c CA -0.019 56.269 56.329 -0.068 0.000 2.302 8 c CB -0.799 41.641 42.510 -0.118 0.000 2.655 8 c HN 0.732 nan 8.230 nan 0.000 0.656 9 I N 0.200 120.769 120.570 -0.001 0.000 2.982 9 I HA 0.763 4.933 4.170 0.000 0.000 0.312 9 I C 0.357 176.475 176.117 0.002 0.000 1.041 9 I CA -0.797 60.511 61.300 0.012 0.000 1.053 9 I CB 1.012 39.035 38.000 0.039 0.000 1.248 9 I HN 0.655 nan 8.210 nan 0.000 0.471 10 A N 2.082 124.903 122.820 0.003 0.000 2.565 10 A HA 0.415 4.735 4.320 0.000 0.000 0.237 10 A C 1.297 178.881 177.584 0.001 0.000 1.053 10 A CA 0.745 52.780 52.037 -0.002 0.000 0.755 10 A CB -0.917 18.084 19.000 0.001 0.000 0.980 10 A HN 1.922 nan 8.150 nan 0.000 0.506 11 G N 1.484 110.281 108.800 -0.005 0.000 2.241 11 G HA2 -0.197 3.764 3.960 0.000 0.000 0.244 11 G HA3 -0.197 3.764 3.960 0.000 0.000 0.244 11 G C 0.092 174.989 174.900 -0.006 0.000 0.998 11 G CA 0.559 45.658 45.100 -0.002 0.000 0.621 11 G HN 0.879 nan 8.290 nan 0.000 0.519 12 E N -0.126 120.064 120.200 -0.017 0.000 2.239 12 E HA 0.727 5.077 4.350 0.000 0.000 0.261 12 E C 0.127 176.669 176.600 -0.098 0.000 1.016 12 E CA -0.853 55.522 56.400 -0.041 0.000 0.882 12 E CB 1.017 30.696 29.700 -0.035 0.000 1.190 12 E HN 0.320 nan 8.360 nan 0.000 0.415 13 R N 0.936 121.332 120.500 -0.174 0.000 2.561 13 R HA 0.376 4.716 4.340 0.000 0.000 0.297 13 R C -0.531 175.424 176.300 -0.574 0.000 0.969 13 R CA -0.774 55.124 56.100 -0.336 0.000 0.879 13 R CB 2.048 32.161 30.300 -0.312 0.000 1.178 13 R HN 0.301 nan 8.270 nan 0.000 0.445 14 R N 2.772 122.948 120.500 -0.540 0.000 2.297 14 R HA 0.303 4.643 4.340 0.000 0.000 0.308 14 R C -1.028 174.918 176.300 -0.590 0.000 1.029 14 R CA -0.111 55.730 56.100 -0.432 0.000 0.929 14 R CB 0.564 30.747 30.300 -0.195 0.000 1.046 14 R HN 0.512 nan 8.270 nan 0.000 0.461 18 c N 2.983 121.704 118.600 0.201 0.000 2.401 18 c HA 0.677 5.247 4.570 0.000 0.000 0.365 18 c C 0.482 174.744 174.090 0.287 0.000 1.250 18 c CA -0.850 55.587 56.329 0.180 0.000 2.131 18 c CB -0.607 41.988 42.510 0.142 0.000 2.445 18 c HN 0.749 nan 8.230 nan 0.000 0.550 19 I N 3.350 124.050 120.570 0.217 0.000 2.371 19 I HA 0.333 4.504 4.170 0.000 0.000 0.282 19 I C -0.779 175.522 176.117 0.307 0.000 1.031 19 I CA -0.128 61.320 61.300 0.248 0.000 1.180 19 I CB 0.212 38.295 38.000 0.139 0.000 1.336 19 I HN 0.634 nan 8.210 nan 0.000 0.467 20 Y N 5.489 125.945 120.300 0.260 0.000 2.441 20 Y HA 0.224 4.774 4.550 0.001 0.000 0.334 20 Y C 0.049 176.160 175.900 0.352 0.000 1.061 20 Y CA -1.114 57.092 58.100 0.178 0.000 1.032 20 Y CB 1.376 39.778 38.460 -0.097 0.000 1.266 20 Y HN 0.637 nan 8.280 nan 0.000 0.441 21 Q N 4.204 123.841 119.800 -0.271 0.000 2.461 21 Q HA -0.236 4.104 4.340 0.000 0.000 0.273 21 Q C 1.020 177.019 176.000 -0.001 0.000 1.163 21 Q CA 1.326 57.001 55.803 -0.214 0.000 0.929 21 Q CB -1.669 26.876 28.738 -0.322 0.000 1.334 21 Q HN 1.622 nan 8.270 nan 0.000 0.499 22 G N -0.389 108.442 108.800 0.051 0.000 2.153 22 G HA2 -0.355 3.605 3.960 0.000 0.000 0.252 22 G HA3 -0.355 3.605 3.960 0.000 0.000 0.252 22 G C 0.054 174.982 174.900 0.046 0.000 0.994 22 G CA 0.787 45.915 45.100 0.047 0.000 0.698 22 G HN 0.372 nan 8.290 nan 0.000 0.521 23 R N -1.265 119.300 120.500 0.109 0.000 2.888 23 R HA 0.761 5.101 4.340 0.000 0.000 0.266 23 R C -0.181 176.163 176.300 0.072 0.000 1.020 23 R CA -1.024 55.061 56.100 -0.025 0.000 0.963 23 R CB 1.370 31.503 30.300 -0.279 0.000 1.197 23 R HN 0.125 nan 8.270 nan 0.000 0.481 24 L N 1.577 122.751 121.223 -0.081 0.000 2.295 24 L HA 0.513 4.854 4.340 0.000 0.000 0.285 24 L C -1.145 175.703 176.870 -0.037 0.000 1.035 24 L CA -0.418 54.453 54.840 0.052 0.000 0.806 24 L CB 0.673 42.743 42.059 0.018 0.000 1.214 24 L HN 0.429 nan 8.230 nan 0.000 0.426 25 W N 1.185 122.522 121.300 0.063 0.000 2.962 25 W HA 0.702 5.362 4.660 0.000 0.000 0.341 25 W C -0.250 176.290 176.519 0.036 0.000 1.155 25 W CA -0.853 56.524 57.345 0.052 0.000 1.165 25 W CB 1.494 31.002 29.460 0.081 0.000 1.435 25 W HN 0.435 nan 8.180 nan 0.000 0.546 26 A N 1.928 124.892 122.820 0.240 0.000 2.440 26 A HA 0.434 4.754 4.320 0.000 0.000 0.251 26 A C -1.227 176.416 177.584 0.099 0.000 1.089 26 A CA -0.204 51.908 52.037 0.124 0.000 0.779 26 A CB -0.095 18.921 19.000 0.026 0.000 1.022 26 A HN 0.574 nan 8.150 nan 0.000 0.492 27 F N 3.368 123.287 119.950 -0.051 0.000 2.390 27 F HA 0.497 5.023 4.527 -0.000 0.000 0.361 27 F C -0.287 175.423 175.800 -0.151 0.000 1.124 27 F CA -0.763 57.175 58.000 -0.104 0.000 1.149 27 F CB 0.437 39.422 39.000 -0.025 0.000 1.160 27 F HN 0.519 nan 8.300 nan 0.000 0.501 28 c N 5.238 123.389 118.600 -0.749 0.000 2.455 28 c HA 0.762 5.332 4.570 0.000 0.000 0.320 28 c C -0.405 173.361 174.090 -0.539 0.000 1.226 28 c CA -0.908 55.063 56.329 -0.595 0.000 1.569 28 c CB 0.087 42.234 42.510 -0.604 0.000 2.200 28 c HN 0.985 nan 8.230 nan 0.000 0.491 29 c N 0.000 118.425 118.600 -0.292 0.000 0.000 29 c HA 0.000 4.570 4.570 0.000 0.000 0.000 29 c CA 0.000 56.263 56.329 -0.111 0.000 0.000 29 c CB 0.000 42.534 42.510 0.040 0.000 0.000 29 c HN 0.000 nan 8.230 nan 0.000 0.000