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 1zmh_1_C 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 0.000 173.560 174.090 -0.883 0.000 1.270 1 c CA 0.000 55.948 56.329 -0.634 0.000 1.963 1 c CB 0.000 42.242 42.510 -0.447 0.000 2.134 2 Y N -0.906 119.352 120.300 -0.069 0.000 2.571 2 Y HA 0.588 5.138 4.550 -0.001 0.000 0.341 2 Y C -0.218 175.745 175.900 0.104 0.000 1.076 2 Y CA -0.757 57.352 58.100 0.015 0.000 1.029 2 Y CB 1.236 39.697 38.460 0.001 0.000 1.308 2 Y HN 0.726 nan 8.280 nan 0.000 0.461 3 c N 2.969 121.709 118.600 0.233 0.000 2.281 3 c HA 0.707 5.277 4.570 -0.001 0.000 0.325 3 c C -0.195 174.114 174.090 0.366 0.000 1.282 3 c CA -0.837 55.634 56.329 0.236 0.000 1.640 3 c CB -0.413 42.032 42.510 -0.108 0.000 2.288 3 c HN 0.713 nan 8.230 nan 0.000 0.507 4 R N 3.024 123.825 120.500 0.501 0.000 2.744 4 R HA 0.785 5.125 4.340 -0.001 0.000 0.279 4 R C -1.390 175.156 176.300 0.411 0.000 0.977 4 R CA -0.633 55.746 56.100 0.466 0.000 0.906 4 R CB 2.036 32.481 30.300 0.241 0.000 1.197 4 R HN 0.592 nan 8.270 nan 0.000 0.463 5 I N 2.502 123.218 120.570 0.243 0.000 2.545 5 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 5 I C -1.443 174.679 176.117 0.008 0.000 1.040 5 I CA -1.667 59.624 61.300 -0.016 0.000 1.068 5 I CB 2.743 40.541 38.000 -0.336 0.000 1.251 5 I HN 0.581 nan 8.210 nan 0.000 0.424 6 P HA 0.433 nan 4.420 nan 0.000 0.267 6 P C -0.310 176.995 177.300 0.008 0.000 1.289 6 P CA 0.183 63.267 63.100 -0.026 0.000 0.866 6 P CB 1.031 32.711 31.700 -0.034 0.000 1.309 7 A N -0.925 121.915 122.820 0.033 0.000 2.564 7 A HA 0.527 4.847 4.320 -0.001 0.000 0.291 7 A C -0.778 176.835 177.584 0.049 0.000 1.102 7 A CA -0.553 51.506 52.037 0.038 0.000 0.660 7 A CB 0.445 19.454 19.000 0.015 0.000 1.283 7 A HN 0.077 nan 8.150 nan 0.000 0.430 8 c N 0.760 119.384 118.600 0.039 0.000 2.656 8 c HA 0.510 5.079 4.570 -0.001 0.000 0.391 8 c C 1.031 175.124 174.090 0.005 0.000 1.300 8 c CA -0.125 56.221 56.329 0.029 0.000 2.302 8 c CB -0.815 41.706 42.510 0.019 0.000 2.655 8 c HN 0.726 nan 8.230 nan 0.000 0.656 9 I N 0.876 121.437 120.570 -0.014 0.000 2.886 9 I HA 0.577 4.747 4.170 -0.001 0.000 0.299 9 I C 0.592 176.696 176.117 -0.022 0.000 1.044 9 I CA -0.470 60.813 61.300 -0.028 0.000 1.310 9 I CB 0.359 38.325 38.000 -0.057 0.000 1.441 9 I HN 0.707 nan 8.210 nan 0.000 0.578 10 A N 3.499 126.307 122.820 -0.020 0.000 2.567 10 A HA 0.392 4.712 4.320 -0.001 0.000 0.240 10 A C 1.347 178.923 177.584 -0.014 0.000 1.053 10 A CA 0.614 52.641 52.037 -0.016 0.000 0.755 10 A CB -0.919 18.073 19.000 -0.014 0.000 0.978 10 A HN 1.834 nan 8.150 nan 0.000 0.507 11 G N 1.709 110.505 108.800 -0.007 0.000 2.217 11 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.246 11 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.246 11 G C 0.063 174.971 174.900 0.013 0.000 0.990 11 G CA 0.515 45.615 45.100 0.001 0.000 0.627 11 G HN 0.865 nan 8.290 nan 0.000 0.522 12 E N 0.009 120.215 120.200 0.010 0.000 2.227 12 E HA 0.733 5.082 4.350 -0.001 0.000 0.268 12 E C 0.254 176.861 176.600 0.013 0.000 0.990 12 E CA -0.792 55.630 56.400 0.036 0.000 0.856 12 E CB 1.234 30.956 29.700 0.037 0.000 1.159 12 E HN 0.319 nan 8.360 nan 0.000 0.401 13 R N 0.650 121.162 120.500 0.021 0.000 2.854 13 R HA 0.407 4.747 4.340 -0.001 0.000 0.271 13 R C -0.434 175.734 176.300 -0.220 0.000 0.996 13 R CA -0.957 55.062 56.100 -0.134 0.000 0.961 13 R CB 1.969 32.110 30.300 -0.264 0.000 1.182 13 R HN 0.309 nan 8.270 nan 0.000 0.479 14 R N 1.736 122.068 120.500 -0.278 0.000 2.340 14 R HA 0.231 4.570 4.340 -0.001 0.000 0.300 14 R C -1.036 175.022 176.300 -0.404 0.000 1.069 14 R CA 0.115 56.101 56.100 -0.190 0.000 0.984 14 R CB 0.483 30.739 30.300 -0.073 0.000 1.003 14 R HN 0.494 nan 8.270 nan 0.000 0.459 18 c N 0.941 119.691 118.600 0.249 0.000 2.667 18 c HA 0.878 5.447 4.570 -0.001 0.000 0.323 18 c C -0.299 173.970 174.090 0.298 0.000 1.214 18 c CA -1.003 55.431 56.329 0.175 0.000 1.721 18 c CB 0.575 43.141 42.510 0.094 0.000 2.275 18 c HN 0.927 nan 8.230 nan 0.000 0.491 19 I N 1.843 122.541 120.570 0.214 0.000 2.418 19 I HA 0.496 4.665 4.170 -0.001 0.000 0.287 19 I C -1.166 175.135 176.117 0.308 0.000 1.008 19 I CA -0.288 61.181 61.300 0.281 0.000 1.104 19 I CB 1.353 39.447 38.000 0.156 0.000 1.264 19 I HN 0.696 nan 8.210 nan 0.000 0.438 20 Y N 5.482 125.938 120.300 0.261 0.000 2.424 20 Y HA 0.210 4.759 4.550 -0.001 0.000 0.323 20 Y C -0.253 175.851 175.900 0.340 0.000 1.174 20 Y CA -1.028 57.162 58.100 0.151 0.000 1.060 20 Y CB 1.342 39.696 38.460 -0.177 0.000 1.314 20 Y HN 0.708 nan 8.280 nan 0.000 0.439 21 Q N 4.122 123.735 119.800 -0.312 0.000 2.494 21 Q HA -0.209 4.131 4.340 -0.001 0.000 0.266 21 Q C 0.955 176.931 176.000 -0.040 0.000 1.053 21 Q CA 1.471 57.114 55.803 -0.266 0.000 1.029 21 Q CB -1.607 26.864 28.738 -0.444 0.000 1.423 21 Q HN 1.814 nan 8.270 nan 0.000 0.516 22 G N -0.382 108.435 108.800 0.028 0.000 2.160 22 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.251 22 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.251 22 G C -0.025 174.894 174.900 0.032 0.000 1.008 22 G CA 0.667 45.784 45.100 0.029 0.000 0.724 22 G HN 0.327 nan 8.290 nan 0.000 0.514 23 R N -1.570 118.984 120.500 0.089 0.000 2.808 23 R HA 0.719 5.058 4.340 -0.001 0.000 0.272 23 R C -0.910 175.432 176.300 0.070 0.000 0.995 23 R CA -1.090 55.005 56.100 -0.008 0.000 0.917 23 R CB 1.511 31.697 30.300 -0.189 0.000 1.217 23 R HN 0.132 nan 8.270 nan 0.000 0.471 24 L N 1.426 122.613 121.223 -0.059 0.000 2.307 24 L HA 0.504 4.843 4.340 -0.001 0.000 0.282 24 L C -1.512 175.300 176.870 -0.096 0.000 1.051 24 L CA -0.039 54.833 54.840 0.054 0.000 0.804 24 L CB 0.726 42.805 42.059 0.034 0.000 1.197 24 L HN 0.480 nan 8.230 nan 0.000 0.431 25 W N 3.219 124.580 121.300 0.101 0.000 2.799 25 W HA 0.782 5.442 4.660 -0.000 0.000 0.349 25 W C -0.289 176.307 176.519 0.129 0.000 1.100 25 W CA -0.910 56.508 57.345 0.120 0.000 1.174 25 W CB 1.284 30.839 29.460 0.158 0.000 1.427 25 W HN 0.694 nan 8.180 nan 0.000 0.547 26 A N 2.207 125.233 122.820 0.344 0.000 2.401 26 A HA 0.488 4.808 4.320 -0.001 0.000 0.259 26 A C -1.328 176.477 177.584 0.368 0.000 1.103 26 A CA -0.311 51.892 52.037 0.277 0.000 0.789 26 A CB -0.030 19.077 19.000 0.178 0.000 1.035 26 A HN 0.527 nan 8.150 nan 0.000 0.491 27 F N 3.349 123.405 119.950 0.176 0.000 2.404 27 F HA 0.520 5.046 4.527 -0.001 0.000 0.358 27 F C -0.341 175.584 175.800 0.208 0.000 1.120 27 F CA -1.272 56.828 58.000 0.168 0.000 1.144 27 F CB 0.421 39.503 39.000 0.137 0.000 1.133 27 F HN 0.520 nan 8.300 nan 0.000 0.495 28 c N 5.052 123.525 118.600 -0.211 0.000 2.507 28 c HA 0.812 5.382 4.570 -0.001 0.000 0.319 28 c C -0.479 173.528 174.090 -0.138 0.000 1.208 28 c CA -0.793 55.488 56.329 -0.079 0.000 1.619 28 c CB 0.207 42.769 42.510 0.087 0.000 2.230 28 c HN 0.996 nan 8.230 nan 0.000 0.492 29 c N 0.000 118.628 118.600 0.047 0.000 0.000 29 c HA 0.000 4.569 4.570 -0.001 0.000 0.000 29 c CA 0.000 56.334 56.329 0.009 0.000 0.000 29 c CB 0.000 42.345 42.510 -0.275 0.000 0.000 29 c HN 0.000 nan 8.230 nan 0.000 0.000