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_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 0.000 173.691 174.090 -0.665 0.000 1.270 1 c CA 0.000 55.989 56.329 -0.567 0.000 1.963 1 c CB 0.000 42.251 42.510 -0.431 0.000 2.134 2 Y N -0.971 119.258 120.300 -0.118 0.000 2.588 2 Y HA 0.627 5.177 4.550 -0.000 0.000 0.343 2 Y C -0.170 175.773 175.900 0.071 0.000 1.065 2 Y CA -0.855 57.239 58.100 -0.010 0.000 1.038 2 Y CB 1.085 39.541 38.460 -0.006 0.000 1.297 2 Y HN 0.702 nan 8.280 nan 0.000 0.467 3 c N 2.138 120.893 118.600 0.257 0.000 2.322 3 c HA 0.782 5.352 4.570 -0.000 0.000 0.324 3 c C -0.088 174.221 174.090 0.364 0.000 1.284 3 c CA -0.700 55.780 56.329 0.252 0.000 1.606 3 c CB 0.389 42.873 42.510 -0.043 0.000 2.251 3 c HN 0.810 nan 8.230 nan 0.000 0.502 4 R N 2.477 123.277 120.500 0.501 0.000 2.673 4 R HA 0.782 5.122 4.340 -0.000 0.000 0.281 4 R C -1.692 174.841 176.300 0.388 0.000 0.991 4 R CA -0.504 55.878 56.100 0.469 0.000 0.896 4 R CB 1.181 31.612 30.300 0.219 0.000 1.201 4 R HN 0.770 nan 8.270 nan 0.000 0.457 5 I N 4.731 125.418 120.570 0.194 0.000 2.465 5 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 5 I C -1.311 174.786 176.117 -0.034 0.000 1.014 5 I CA -1.887 59.364 61.300 -0.083 0.000 1.093 5 I CB 2.489 40.219 38.000 -0.450 0.000 1.267 5 I HN 0.663 nan 8.210 nan 0.000 0.431 6 P HA 0.313 nan 4.420 nan 0.000 0.239 6 P C -0.110 177.194 177.300 0.006 0.000 1.188 6 P CA 0.350 63.427 63.100 -0.039 0.000 0.794 6 P CB 1.003 32.680 31.700 -0.038 0.000 0.937 7 A N -1.133 121.706 122.820 0.031 0.000 2.564 7 A HA 0.499 4.819 4.320 -0.000 0.000 0.291 7 A C -0.708 176.905 177.584 0.049 0.000 1.102 7 A CA -0.574 51.488 52.037 0.042 0.000 0.660 7 A CB 0.335 19.346 19.000 0.018 0.000 1.283 7 A HN 0.082 nan 8.150 nan 0.000 0.430 8 c N 0.137 118.764 118.600 0.045 0.000 2.705 8 c HA 0.461 5.031 4.570 -0.000 0.000 0.382 8 c C 0.972 175.065 174.090 0.005 0.000 1.322 8 c CA -0.064 56.285 56.329 0.034 0.000 2.290 8 c CB -0.853 41.679 42.510 0.037 0.000 2.650 8 c HN 0.576 nan 8.230 nan 0.000 0.695 9 I N 1.590 122.150 120.570 -0.017 0.000 2.764 9 I HA 0.342 4.512 4.170 -0.000 0.000 0.294 9 I C 1.010 177.119 176.117 -0.013 0.000 1.045 9 I CA -0.047 61.235 61.300 -0.029 0.000 1.340 9 I CB 0.343 38.302 38.000 -0.069 0.000 1.436 9 I HN 0.811 nan 8.210 nan 0.000 0.567 10 A N 3.628 126.440 122.820 -0.013 0.000 2.603 10 A HA 0.313 4.633 4.320 -0.000 0.000 0.235 10 A C 1.296 178.880 177.584 0.001 0.000 1.035 10 A CA 0.727 52.761 52.037 -0.006 0.000 0.755 10 A CB -0.835 18.161 19.000 -0.007 0.000 0.954 10 A HN 1.326 nan 8.150 nan 0.000 0.511 11 G N 1.571 110.376 108.800 0.007 0.000 2.199 11 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.254 11 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.254 11 G C 0.070 174.990 174.900 0.034 0.000 0.982 11 G CA 0.697 45.808 45.100 0.018 0.000 0.632 11 G HN 0.920 nan 8.290 nan 0.000 0.529 12 E N -0.115 120.105 120.200 0.034 0.000 2.232 12 E HA 0.702 5.052 4.350 -0.000 0.000 0.265 12 E C 0.288 176.911 176.600 0.039 0.000 1.001 12 E CA -0.880 55.557 56.400 0.061 0.000 0.870 12 E CB 1.071 30.811 29.700 0.068 0.000 1.175 12 E HN 0.123 nan 8.360 nan 0.000 0.407 13 R N 1.178 121.715 120.500 0.061 0.000 2.803 13 R HA 0.384 4.724 4.340 -0.000 0.000 0.276 13 R C -0.596 175.642 176.300 -0.102 0.000 0.978 13 R CA -0.873 55.181 56.100 -0.076 0.000 0.939 13 R CB 2.012 32.188 30.300 -0.207 0.000 1.179 13 R HN 0.434 nan 8.270 nan 0.000 0.472 14 R N 1.984 122.376 120.500 -0.180 0.000 2.297 14 R HA 0.274 4.614 4.340 -0.000 0.000 0.308 14 R C -0.941 175.219 176.300 -0.234 0.000 1.029 14 R CA -0.028 56.019 56.100 -0.088 0.000 0.929 14 R CB 0.534 30.825 30.300 -0.015 0.000 1.046 14 R HN 0.468 nan 8.270 nan 0.000 0.461 18 c N 0.795 119.535 118.600 0.234 0.000 2.707 18 c HA 0.855 5.425 4.570 -0.000 0.000 0.313 18 c C -0.378 173.874 174.090 0.269 0.000 1.209 18 c CA -0.997 55.420 56.329 0.146 0.000 1.635 18 c CB 0.729 43.265 42.510 0.042 0.000 2.206 18 c HN 0.934 nan 8.230 nan 0.000 0.485 19 I N 2.031 122.710 120.570 0.181 0.000 2.406 19 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 19 I C -1.193 175.085 176.117 0.267 0.000 0.999 19 I CA -0.284 61.174 61.300 0.262 0.000 1.124 19 I CB 1.424 39.521 38.000 0.161 0.000 1.289 19 I HN 0.660 nan 8.210 nan 0.000 0.441 20 Y N 5.350 125.791 120.300 0.235 0.000 2.424 20 Y HA 0.198 4.748 4.550 -0.000 0.000 0.323 20 Y C -0.260 175.840 175.900 0.333 0.000 1.174 20 Y CA -1.111 57.068 58.100 0.132 0.000 1.060 20 Y CB 1.355 39.686 38.460 -0.214 0.000 1.314 20 Y HN 0.715 nan 8.280 nan 0.000 0.439 21 Q N 3.822 123.440 119.800 -0.303 0.000 2.494 21 Q HA -0.214 4.126 4.340 -0.000 0.000 0.266 21 Q C 1.018 176.998 176.000 -0.033 0.000 1.053 21 Q CA 1.429 57.075 55.803 -0.263 0.000 1.029 21 Q CB -1.691 26.865 28.738 -0.304 0.000 1.423 21 Q HN 1.791 nan 8.270 nan 0.000 0.516 22 G N -0.289 108.535 108.800 0.040 0.000 2.155 22 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 22 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 22 G C 0.031 174.965 174.900 0.057 0.000 0.983 22 G CA 0.619 45.746 45.100 0.045 0.000 0.676 22 G HN 0.316 nan 8.290 nan 0.000 0.528 23 R N -1.113 119.461 120.500 0.124 0.000 2.778 23 R HA 0.720 5.060 4.340 -0.000 0.000 0.277 23 R C -0.846 175.544 176.300 0.151 0.000 0.977 23 R CA -1.079 55.038 56.100 0.028 0.000 0.950 23 R CB 1.748 31.938 30.300 -0.183 0.000 1.165 23 R HN 0.164 nan 8.270 nan 0.000 0.474 24 L N 2.084 123.308 121.223 0.001 0.000 2.287 24 L HA 0.460 4.800 4.340 -0.000 0.000 0.287 24 L C -1.612 175.278 176.870 0.032 0.000 1.022 24 L CA -0.234 54.682 54.840 0.125 0.000 0.814 24 L CB 0.686 42.785 42.059 0.066 0.000 1.217 24 L HN 0.484 nan 8.230 nan 0.000 0.420 25 W N 3.587 124.943 121.300 0.092 0.000 2.719 25 W HA 0.796 5.456 4.660 -0.000 0.000 0.352 25 W C -0.134 176.459 176.519 0.124 0.000 1.085 25 W CA -0.895 56.516 57.345 0.110 0.000 1.187 25 W CB 1.341 30.887 29.460 0.143 0.000 1.417 25 W HN 0.704 nan 8.180 nan 0.000 0.557 26 A N 2.220 125.249 122.820 0.347 0.000 2.401 26 A HA 0.483 4.803 4.320 -0.000 0.000 0.259 26 A C -1.355 176.447 177.584 0.364 0.000 1.103 26 A CA -0.257 51.947 52.037 0.279 0.000 0.789 26 A CB -0.043 19.067 19.000 0.182 0.000 1.035 26 A HN 0.523 nan 8.150 nan 0.000 0.491 27 F N 3.005 123.062 119.950 0.179 0.000 2.404 27 F HA 0.556 5.084 4.527 0.000 0.000 0.354 27 F C -0.425 175.499 175.800 0.207 0.000 1.122 27 F CA -1.210 56.890 58.000 0.167 0.000 1.080 27 F CB 0.764 39.842 39.000 0.130 0.000 1.131 27 F HN 0.533 nan 8.300 nan 0.000 0.471 28 c N 5.026 123.427 118.600 -0.331 0.000 2.547 28 c HA 0.802 5.372 4.570 -0.000 0.000 0.313 28 c C -0.623 173.334 174.090 -0.220 0.000 1.191 28 c CA -0.895 55.364 56.329 -0.116 0.000 1.474 28 c CB 0.198 42.760 42.510 0.087 0.000 2.081 28 c HN 1.008 nan 8.230 nan 0.000 0.476 29 c N 0.000 118.582 118.600 -0.031 0.000 0.000 29 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 29 c CA 0.000 56.270 56.329 -0.098 0.000 0.000 29 c CB 0.000 42.258 42.510 -0.420 0.000 0.000 29 c HN 0.000 nan 8.230 nan 0.000 0.000