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 1zmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcYcRTGRc ATRESLSGVc EISGRLYRLc cR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 2 T N 1.136 115.652 114.554 -0.063 0.000 2.743 2 T HA 0.544 4.893 4.350 -0.003 0.000 0.292 2 T C -0.526 174.060 174.700 -0.191 0.000 0.972 2 T CA -0.001 62.018 62.100 -0.136 0.000 0.967 2 T CB -0.181 68.647 68.868 -0.066 0.000 0.926 2 T HN 0.770 nan 8.240 nan 0.000 0.459 3 c N 3.635 122.047 118.600 -0.312 0.000 2.561 3 c HA 0.733 5.301 4.570 -0.003 0.000 0.319 3 c C -0.810 172.989 174.090 -0.485 0.000 1.198 3 c CA -1.157 55.023 56.329 -0.247 0.000 1.665 3 c CB 0.283 42.722 42.510 -0.119 0.000 2.258 3 c HN 0.856 nan 8.230 nan 0.000 0.493 4 Y N -0.386 119.915 120.300 0.002 0.000 2.499 4 Y HA 0.453 5.002 4.550 -0.001 0.000 0.347 4 Y C 0.064 175.970 175.900 0.010 0.000 0.987 4 Y CA -0.677 57.424 58.100 0.002 0.000 1.044 4 Y CB 1.195 39.662 38.460 0.012 0.000 1.245 4 Y HN 0.588 nan 8.280 nan 0.000 0.461 5 c N 3.949 122.635 118.600 0.144 0.000 2.281 5 c HA 0.492 5.060 4.570 -0.003 0.000 0.336 5 c C 0.144 174.365 174.090 0.218 0.000 1.217 5 c CA -0.825 55.564 56.329 0.099 0.000 1.730 5 c CB -1.150 41.287 42.510 -0.122 0.000 2.338 5 c HN 0.678 nan 8.230 nan 0.000 0.521 6 R N 1.765 122.430 120.500 0.275 0.000 2.514 6 R HA 0.363 4.701 4.340 -0.003 0.000 0.301 6 R C 1.288 177.724 176.300 0.227 0.000 0.962 6 R CA -0.155 56.083 56.100 0.230 0.000 0.882 6 R CB 1.714 32.090 30.300 0.127 0.000 1.143 6 R HN 0.857 nan 8.270 nan 0.000 0.452 7 T N -1.211 113.426 114.554 0.138 0.000 2.942 7 T HA 0.009 4.357 4.350 -0.003 0.000 0.265 7 T C 1.107 175.778 174.700 -0.048 0.000 1.062 7 T CA 0.716 62.776 62.100 -0.066 0.000 1.139 7 T CB 0.167 68.989 68.868 -0.076 0.000 0.883 7 T HN 0.593 nan 8.240 nan 0.000 0.468 8 G N 0.489 109.287 108.800 -0.003 0.000 2.671 8 G HA2 0.616 4.574 3.960 -0.003 0.000 0.275 8 G HA3 0.616 4.574 3.960 -0.003 0.000 0.275 8 G C -0.562 174.343 174.900 0.007 0.000 1.368 8 G CA -1.322 43.774 45.100 -0.007 0.000 1.044 8 G HN 0.380 nan 8.290 nan 0.000 0.543 9 R N -1.639 118.863 120.500 0.004 0.000 2.679 9 R HA 0.272 4.610 4.340 -0.003 0.000 0.269 9 R C -0.154 176.157 176.300 0.018 0.000 1.076 9 R CA -0.420 55.686 56.100 0.011 0.000 1.160 9 R CB 0.509 30.811 30.300 0.004 0.000 1.054 9 R HN 0.406 nan 8.270 nan 0.000 0.507 10 c N 1.980 120.595 118.600 0.026 0.000 2.676 10 c HA 0.207 4.775 4.570 -0.003 0.000 0.416 10 c C 1.233 175.334 174.090 0.019 0.000 1.299 10 c CA -0.616 55.733 56.329 0.033 0.000 2.048 10 c CB -0.117 42.417 42.510 0.040 0.000 2.713 10 c HN 0.801 nan 8.230 nan 0.000 0.624 11 A N 2.456 125.286 122.820 0.017 0.000 2.492 11 A HA 0.304 4.622 4.320 -0.003 0.000 0.236 11 A C 1.522 179.114 177.584 0.014 0.000 1.078 11 A CA 0.602 52.643 52.037 0.008 0.000 0.773 11 A CB 0.059 19.060 19.000 0.002 0.000 1.023 11 A HN 1.097 nan 8.150 nan 0.000 0.504 12 T N -0.845 113.714 114.554 0.009 0.000 2.962 12 T HA -0.097 4.251 4.350 -0.003 0.000 0.270 12 T C 1.309 176.017 174.700 0.014 0.000 1.088 12 T CA 1.439 63.545 62.100 0.010 0.000 1.127 12 T CB -0.207 68.665 68.868 0.006 0.000 0.883 12 T HN 0.669 nan 8.240 nan 0.000 0.493 13 R N 0.836 121.346 120.500 0.017 0.000 2.317 13 R HA 0.291 4.629 4.340 -0.003 0.000 0.208 13 R C 0.473 176.791 176.300 0.030 0.000 0.914 13 R CA 0.119 56.232 56.100 0.021 0.000 1.060 13 R CB 0.282 30.595 30.300 0.021 0.000 1.015 13 R HN 0.597 nan 8.270 nan 0.000 0.498 14 E N 0.162 120.383 120.200 0.035 0.000 2.254 14 E HA 0.243 4.591 4.350 -0.003 0.000 0.261 14 E C -0.734 175.887 176.600 0.035 0.000 1.051 14 E CA -0.390 56.037 56.400 0.046 0.000 0.902 14 E CB 1.737 31.475 29.700 0.064 0.000 1.168 14 E HN -0.165 nan 8.360 nan 0.000 0.423 15 S N 0.904 116.626 115.700 0.036 0.000 2.526 15 S HA 0.343 4.811 4.470 -0.003 0.000 0.293 15 S C -1.283 173.337 174.600 0.033 0.000 1.092 15 S CA -0.826 57.392 58.200 0.029 0.000 0.980 15 S CB 0.867 64.080 63.200 0.022 0.000 1.048 15 S HN 0.357 nan 8.310 nan 0.000 0.483 16 L N 4.704 125.945 121.223 0.029 0.000 2.456 16 L HA 0.435 4.773 4.340 -0.003 0.000 0.277 16 L C 0.744 177.630 176.870 0.026 0.000 1.124 16 L CA 0.946 55.805 54.840 0.031 0.000 0.880 16 L CB 0.430 42.505 42.059 0.027 0.000 1.192 16 L HN 0.758 nan 8.230 nan 0.000 0.463 17 S N 2.605 118.321 115.700 0.027 0.000 2.512 17 S HA 0.620 5.088 4.470 -0.003 0.000 0.216 17 S C 0.533 175.144 174.600 0.018 0.000 1.006 17 S CA 0.206 58.418 58.200 0.019 0.000 0.915 17 S CB 0.457 63.666 63.200 0.015 0.000 0.824 17 S HN 0.967 nan 8.310 nan 0.000 0.497 18 G N 0.860 109.675 108.800 0.025 0.000 2.335 18 G HA2 0.428 4.386 3.960 -0.003 0.000 0.291 18 G HA3 0.428 4.386 3.960 -0.003 0.000 0.291 18 G C -1.683 173.239 174.900 0.037 0.000 1.261 18 G CA -0.053 45.062 45.100 0.025 0.000 0.871 18 G HN 0.605 nan 8.290 nan 0.000 0.491 19 V N -3.068 116.870 119.914 0.040 0.000 3.040 19 V HA 0.831 4.949 4.120 -0.003 0.000 0.312 19 V C -0.155 175.976 176.094 0.062 0.000 1.115 19 V CA -1.113 61.223 62.300 0.061 0.000 0.998 19 V CB 1.185 33.044 31.823 0.059 0.000 1.042 19 V HN 1.261 nan 8.190 nan 0.000 0.433 20 c N 1.878 120.537 118.600 0.100 0.000 2.411 20 c HA 0.718 5.287 4.570 -0.003 0.000 0.330 20 c C -0.092 174.075 174.090 0.129 0.000 1.224 20 c CA -0.447 55.925 56.329 0.071 0.000 1.770 20 c CB 0.614 43.126 42.510 0.003 0.000 2.297 20 c HN 0.988 nan 8.230 nan 0.000 0.507 21 E N 1.843 122.087 120.200 0.073 0.000 2.129 21 E HA 0.605 4.953 4.350 -0.003 0.000 0.268 21 E C -1.134 175.496 176.600 0.050 0.000 0.900 21 E CA -0.015 56.443 56.400 0.096 0.000 0.755 21 E CB 1.152 30.887 29.700 0.058 0.000 1.117 21 E HN 0.545 nan 8.360 nan 0.000 0.410 22 I N 1.787 122.416 120.570 0.097 0.000 2.468 22 I HA 0.121 4.289 4.170 -0.003 0.000 0.285 22 I C -0.050 176.130 176.117 0.105 0.000 1.039 22 I CA -0.703 60.604 61.300 0.011 0.000 1.074 22 I CB 1.926 39.787 38.000 -0.231 0.000 1.228 22 I HN 0.450 nan 8.210 nan 0.000 0.436 23 S N 4.539 120.273 115.700 0.056 0.000 3.559 23 S HA -0.211 4.258 4.470 -0.003 0.000 0.369 23 S C 1.210 175.855 174.600 0.075 0.000 0.987 23 S CA 0.984 59.219 58.200 0.059 0.000 1.187 23 S CB -1.046 62.189 63.200 0.057 0.000 0.914 23 S HN 1.393 nan 8.310 nan 0.000 0.480 24 G N 0.013 108.856 108.800 0.071 0.000 2.148 24 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.254 24 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.254 24 G C -0.134 174.806 174.900 0.068 0.000 0.981 24 G CA 0.697 45.833 45.100 0.059 0.000 0.670 24 G HN 0.889 nan 8.290 nan 0.000 0.528 25 R N -0.814 119.759 120.500 0.122 0.000 2.740 25 R HA 0.764 5.102 4.340 -0.003 0.000 0.282 25 R C -0.878 175.513 176.300 0.152 0.000 0.969 25 R CA -1.043 55.108 56.100 0.085 0.000 0.918 25 R CB 1.090 31.420 30.300 0.049 0.000 1.175 25 R HN 0.221 nan 8.270 nan 0.000 0.464 26 L N 3.221 124.450 121.223 0.009 0.000 2.307 26 L HA 0.484 4.822 4.340 -0.003 0.000 0.282 26 L C -1.629 175.200 176.870 -0.069 0.000 1.051 26 L CA -0.135 54.747 54.840 0.070 0.000 0.804 26 L CB 1.078 43.146 42.059 0.016 0.000 1.197 26 L HN 0.567 nan 8.230 nan 0.000 0.431 27 Y N 2.823 123.131 120.300 0.013 0.000 2.545 27 Y HA 0.571 5.120 4.550 -0.002 0.000 0.348 27 Y C -0.095 175.817 175.900 0.020 0.000 1.002 27 Y CA -0.941 57.170 58.100 0.018 0.000 1.039 27 Y CB 1.513 39.987 38.460 0.024 0.000 1.271 27 Y HN 0.417 nan 8.280 nan 0.000 0.467 28 R N 1.534 122.138 120.500 0.173 0.000 2.438 28 R HA 0.335 4.673 4.340 -0.003 0.000 0.287 28 R C -1.063 175.314 176.300 0.128 0.000 1.077 28 R CA -0.723 55.447 56.100 0.116 0.000 1.034 28 R CB 0.620 30.968 30.300 0.081 0.000 0.993 28 R HN 0.476 nan 8.270 nan 0.000 0.459 29 L N 4.367 125.643 121.223 0.089 0.000 2.268 29 L HA 0.235 4.573 4.340 -0.003 0.000 0.289 29 L C -1.071 175.839 176.870 0.066 0.000 1.064 29 L CA -0.049 54.832 54.840 0.069 0.000 0.824 29 L CB 0.569 42.650 42.059 0.038 0.000 1.202 29 L HN 0.646 nan 8.230 nan 0.000 0.433 30 c N 4.484 123.139 118.600 0.092 0.000 2.281 30 c HA 0.625 5.193 4.570 -0.003 0.000 0.325 30 c C -0.101 174.050 174.090 0.101 0.000 1.282 30 c CA -0.850 55.538 56.329 0.099 0.000 1.640 30 c CB -0.224 42.363 42.510 0.128 0.000 2.288 30 c HN 0.894 nan 8.230 nan 0.000 0.507 31 c N 3.934 122.573 118.600 0.065 0.000 2.561 31 c HA 0.900 5.468 4.570 -0.003 0.000 0.319 31 c C 0.222 174.341 174.090 0.048 0.000 1.198 31 c CA -0.720 55.634 56.329 0.041 0.000 1.665 31 c CB 1.280 43.797 42.510 0.012 0.000 2.258 31 c HN 1.052 nan 8.230 nan 0.000 0.493 32 R N 0.000 120.527 120.500 0.046 0.000 0.000 32 R HA 0.000 4.338 4.340 -0.003 0.000 0.000 32 R CA 0.000 56.126 56.100 0.042 0.000 0.000 32 R CB 0.000 30.339 30.300 0.065 0.000 0.000 32 R HN 0.000 nan 8.270 nan 0.000 0.000