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 2zxe_1_G DATA FIRST_RESID 4 DATA SEQUENCE EGPDNDERFT YDYYRLRVVG LIVAAVLCVI GIIILLAGK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.602 176.600 0.003 0.000 1.382 4 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 5 G N 0.890 109.697 108.800 0.011 0.000 2.948 5 G HA2 0.075 4.035 3.960 -0.000 0.000 0.174 5 G HA3 0.075 4.035 3.960 -0.000 0.000 0.174 5 G C -1.594 173.326 174.900 0.034 0.000 1.839 5 G CA 0.696 45.807 45.100 0.019 0.000 0.908 5 G HN 0.337 nan 8.290 nan 0.000 0.419 6 P HA 0.085 nan 4.420 nan 0.000 0.225 6 P C 0.074 177.406 177.300 0.054 0.000 1.148 6 P CA 0.870 63.997 63.100 0.045 0.000 0.779 6 P CB 0.189 31.908 31.700 0.032 0.000 0.780 7 D N 0.193 120.619 120.400 0.042 0.000 3.071 7 D HA 0.043 4.683 4.640 -0.000 0.000 0.259 7 D C 0.182 176.507 176.300 0.041 0.000 1.331 7 D CA 0.016 54.041 54.000 0.042 0.000 0.861 7 D CB -0.423 40.392 40.800 0.026 0.000 1.059 7 D HN 0.305 nan 8.370 nan 0.000 0.486 8 N N 0.289 119.026 118.700 0.062 0.000 2.671 8 N HA -0.010 4.730 4.740 -0.000 0.000 0.303 8 N C 0.275 175.817 175.510 0.054 0.000 1.351 8 N CA -0.315 52.750 53.050 0.025 0.000 0.991 8 N CB 0.591 39.073 38.487 -0.009 0.000 1.307 8 N HN -0.161 nan 8.380 nan 0.000 0.512 9 D N 1.150 121.615 120.400 0.108 0.000 2.178 9 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 9 D C 1.074 177.440 176.300 0.110 0.000 0.980 9 D CA 1.012 55.125 54.000 0.189 0.000 0.842 9 D CB 0.207 41.086 40.800 0.132 0.000 0.948 9 D HN 0.573 nan 8.370 nan 0.000 0.472 10 E N 0.392 120.596 120.200 0.007 0.000 2.265 10 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 10 E C 2.030 178.563 176.600 -0.111 0.000 0.996 10 E CA 0.265 56.645 56.400 -0.034 0.000 0.832 10 E CB 0.008 29.681 29.700 -0.045 0.000 0.756 10 E HN 0.191 nan 8.360 nan 0.000 0.491 11 R N 0.475 120.809 120.500 -0.277 0.000 2.148 11 R HA -0.101 4.239 4.340 -0.000 0.000 0.227 11 R C 0.646 176.620 176.300 -0.543 0.000 1.103 11 R CA 1.021 56.812 56.100 -0.514 0.000 0.983 11 R CB 0.038 29.836 30.300 -0.836 0.000 0.874 11 R HN 0.143 nan 8.270 nan 0.000 0.451 12 F N 0.296 120.270 119.950 0.040 0.000 2.750 12 F HA 0.324 4.851 4.527 -0.000 0.000 0.297 12 F C -0.256 175.587 175.800 0.071 0.000 1.138 12 F CA -0.445 57.587 58.000 0.052 0.000 1.346 12 F CB 0.993 40.018 39.000 0.042 0.000 0.965 12 F HN -0.234 nan 8.300 nan 0.000 0.514 13 T N -0.831 113.815 114.554 0.153 0.000 2.893 13 T HA 0.452 4.802 4.350 -0.000 0.000 0.291 13 T C -1.844 172.929 174.700 0.121 0.000 1.028 13 T CA -0.684 61.497 62.100 0.136 0.000 0.995 13 T CB 2.203 71.118 68.868 0.079 0.000 1.051 13 T HN 0.074 nan 8.240 nan 0.000 0.470 14 Y N 1.202 121.467 120.300 -0.058 0.000 2.433 14 Y HA 0.334 4.884 4.550 -0.000 0.000 0.337 14 Y C -0.926 174.818 175.900 -0.261 0.000 1.026 14 Y CA -0.970 56.978 58.100 -0.253 0.000 1.037 14 Y CB 1.666 39.806 38.460 -0.535 0.000 1.245 14 Y HN 0.553 nan 8.280 nan 0.000 0.443 15 D N 4.798 124.814 120.400 -0.639 0.000 2.551 15 D HA 0.032 4.672 4.640 -0.000 0.000 0.223 15 D C 0.272 176.468 176.300 -0.174 0.000 1.144 15 D CA 0.541 54.363 54.000 -0.296 0.000 1.025 15 D CB -0.120 40.521 40.800 -0.265 0.000 1.085 15 D HN 0.696 nan 8.370 nan 0.000 0.506 16 Y N 0.811 121.239 120.300 0.214 0.000 2.439 16 Y HA -0.209 4.341 4.550 -0.000 0.000 0.292 16 Y C 1.770 177.771 175.900 0.167 0.000 1.130 16 Y CA 0.503 58.755 58.100 0.254 0.000 1.254 16 Y CB -0.077 38.523 38.460 0.233 0.000 1.000 16 Y HN 0.426 nan 8.280 nan 0.000 0.554 17 Y N 0.828 121.229 120.300 0.168 0.000 2.184 17 Y HA -0.190 4.360 4.550 -0.000 0.000 0.290 17 Y C 2.283 178.219 175.900 0.059 0.000 1.129 17 Y CA 1.287 59.446 58.100 0.098 0.000 1.144 17 Y CB -0.113 38.384 38.460 0.062 0.000 0.995 17 Y HN -0.175 nan 8.280 nan 0.000 0.513 18 R N 0.142 120.649 120.500 0.012 0.000 2.081 18 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 18 R C 2.238 178.483 176.300 -0.091 0.000 1.131 18 R CA 1.333 57.378 56.100 -0.092 0.000 0.960 18 R CB -1.473 28.807 30.300 -0.034 0.000 0.856 18 R HN 0.424 nan 8.270 nan 0.000 0.436 19 L N 1.511 122.726 121.223 -0.014 0.000 2.042 19 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 19 L C 2.366 179.251 176.870 0.025 0.000 1.076 19 L CA 1.790 56.658 54.840 0.047 0.000 0.749 19 L CB -0.312 41.859 42.059 0.188 0.000 0.893 19 L HN 0.034 nan 8.230 nan 0.000 0.432 20 R N -1.444 119.060 120.500 0.007 0.000 2.075 20 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 20 R C 2.120 178.356 176.300 -0.107 0.000 1.126 20 R CA 1.520 57.601 56.100 -0.033 0.000 0.963 20 R CB -0.594 29.691 30.300 -0.026 0.000 0.858 20 R HN 0.305 nan 8.270 nan 0.000 0.435 21 V N 0.621 120.404 119.914 -0.219 0.000 2.287 21 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 21 V C 2.375 178.405 176.094 -0.106 0.000 1.053 21 V CA 1.766 63.940 62.300 -0.210 0.000 1.027 21 V CB -0.424 31.214 31.823 -0.308 0.000 0.646 21 V HN 0.126 nan 8.190 nan 0.000 0.447 22 V N 0.962 120.827 119.914 -0.082 0.000 2.295 22 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 22 V C 2.678 178.756 176.094 -0.026 0.000 1.049 22 V CA 2.187 64.461 62.300 -0.043 0.000 1.024 22 V CB -1.535 30.270 31.823 -0.030 0.000 0.648 22 V HN 0.609 nan 8.190 nan 0.000 0.447 23 G N -0.165 108.625 108.800 -0.017 0.000 2.440 23 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 23 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 23 G C 1.594 176.488 174.900 -0.011 0.000 1.154 23 G CA 1.020 46.118 45.100 -0.003 0.000 0.767 23 G HN 0.474 nan 8.290 nan 0.000 0.552 24 L N 0.288 121.497 121.223 -0.023 0.000 2.109 24 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 24 L C 2.758 179.617 176.870 -0.020 0.000 1.086 24 L CA 0.101 54.928 54.840 -0.022 0.000 0.760 24 L CB -0.322 41.718 42.059 -0.031 0.000 0.910 24 L HN 0.094 nan 8.230 nan 0.000 0.437 25 I N -0.390 120.165 120.570 -0.025 0.000 2.127 25 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 25 I C 2.613 178.722 176.117 -0.012 0.000 1.075 25 I CA 1.393 62.681 61.300 -0.019 0.000 1.334 25 I CB -1.134 36.852 38.000 -0.023 0.000 1.040 25 I HN 0.025 nan 8.210 nan 0.000 0.405 26 V N 1.441 121.349 119.914 -0.011 0.000 2.255 26 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 26 V C 2.855 178.947 176.094 -0.004 0.000 1.051 26 V CA 2.030 64.326 62.300 -0.006 0.000 1.018 26 V CB -1.245 30.576 31.823 -0.003 0.000 0.641 26 V HN 0.494 nan 8.190 nan 0.000 0.445 27 A N -0.160 122.658 122.820 -0.004 0.000 1.917 27 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 27 A C 2.417 179.999 177.584 -0.003 0.000 1.182 27 A CA 2.450 54.485 52.037 -0.003 0.000 0.633 27 A CB -0.840 18.158 19.000 -0.003 0.000 0.819 27 A HN 0.614 nan 8.150 nan 0.000 0.448 28 A N -0.645 122.172 122.820 -0.005 0.000 1.877 28 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 28 A C 2.226 179.808 177.584 -0.003 0.000 1.186 28 A CA 1.836 53.870 52.037 -0.004 0.000 0.620 28 A CB -1.003 17.993 19.000 -0.006 0.000 0.822 28 A HN 0.463 nan 8.150 nan 0.000 0.443 29 V N 0.240 120.152 119.914 -0.004 0.000 2.407 29 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 29 V C 2.513 178.606 176.094 -0.002 0.000 1.055 29 V CA 1.790 64.088 62.300 -0.003 0.000 1.049 29 V CB -0.832 30.988 31.823 -0.004 0.000 0.662 29 V HN 0.542 nan 8.190 nan 0.000 0.455 30 L N -0.630 120.592 121.223 -0.002 0.000 2.141 30 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 30 L C 2.649 179.519 176.870 -0.001 0.000 1.094 30 L CA 1.537 56.376 54.840 -0.001 0.000 0.763 30 L CB -0.649 41.410 42.059 -0.001 0.000 0.908 30 L HN 0.508 nan 8.230 nan 0.000 0.437 31 C N -0.671 118.628 119.300 -0.001 0.000 2.446 31 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 31 C C 2.763 177.752 174.990 -0.001 0.000 1.275 31 C CA 0.529 59.547 59.018 -0.001 0.000 1.727 31 C CB -0.365 27.374 27.740 -0.001 0.000 2.010 31 C HN 0.333 nan 8.230 nan 0.000 0.486 32 V N 1.760 121.673 119.914 -0.001 0.000 2.261 32 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 32 V C 2.472 178.565 176.094 -0.001 0.000 1.047 32 V CA 2.086 64.385 62.300 -0.001 0.000 1.015 32 V CB -0.661 31.161 31.823 -0.001 0.000 0.642 32 V HN 0.469 nan 8.190 nan 0.000 0.446 33 I N 1.249 121.818 120.570 -0.001 0.000 2.185 33 I HA -0.246 3.924 4.170 -0.000 0.000 0.246 33 I C 2.633 178.749 176.117 -0.000 0.000 1.088 33 I CA 2.237 63.536 61.300 -0.001 0.000 1.347 33 I CB -2.003 35.997 38.000 -0.001 0.000 1.041 33 I HN 0.416 nan 8.210 nan 0.000 0.415 34 G N 1.432 110.232 108.800 -0.000 0.000 2.418 34 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 34 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 34 G C 1.633 176.533 174.900 -0.000 0.000 1.158 34 G CA 0.371 45.471 45.100 -0.000 0.000 0.771 34 G HN 0.226 nan 8.290 nan 0.000 0.545 35 I N 1.622 122.192 120.570 -0.000 0.000 2.226 35 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 35 I C 2.802 178.919 176.117 -0.000 0.000 1.100 35 I CA 0.807 62.107 61.300 -0.000 0.000 1.374 35 I CB -0.958 37.042 38.000 -0.000 0.000 1.057 35 I HN 0.120 nan 8.210 nan 0.000 0.413 36 I N 0.901 121.471 120.570 -0.000 0.000 2.163 36 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 36 I C 2.696 178.813 176.117 -0.000 0.000 1.085 36 I CA 1.824 63.124 61.300 -0.000 0.000 1.347 36 I CB -0.969 37.031 38.000 -0.000 0.000 1.044 36 I HN 0.181 nan 8.210 nan 0.000 0.408 37 I N 0.092 120.662 120.570 -0.000 0.000 2.286 37 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 37 I C 2.571 178.688 176.117 -0.000 0.000 1.104 37 I CA 0.799 62.099 61.300 -0.000 0.000 1.397 37 I CB -0.245 37.755 38.000 -0.000 0.000 1.072 37 I HN 0.161 nan 8.210 nan 0.000 0.417 38 L N 0.744 121.967 121.223 -0.000 0.000 2.017 38 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 38 L C 2.081 178.951 176.870 0.000 0.000 1.073 38 L CA 1.847 56.687 54.840 0.000 0.000 0.745 38 L CB -0.379 41.680 42.059 0.000 0.000 0.894 38 L HN 0.143 nan 8.230 nan 0.000 0.432 39 L N 0.075 121.298 121.223 0.000 0.000 2.675 39 L HA 0.032 4.372 4.340 -0.000 0.000 0.238 39 L C 1.301 178.171 176.870 0.000 0.000 1.155 39 L CA 0.312 55.152 54.840 0.000 0.000 0.881 39 L CB -0.783 41.276 42.059 0.000 0.000 1.008 39 L HN 0.326 nan 8.230 nan 0.000 0.443 40 A N 0.302 123.122 122.820 0.000 0.000 3.029 40 A HA 0.432 4.752 4.320 -0.000 0.000 0.251 40 A C 1.342 178.926 177.584 0.000 0.000 1.749 40 A CA 0.706 52.743 52.037 0.000 0.000 1.386 40 A CB -0.851 18.149 19.000 -0.000 0.000 1.043 40 A HN 0.542 nan 8.150 nan 0.000 0.638 41 G N -0.712 108.088 108.800 0.000 0.000 2.485 41 G HA2 0.065 4.025 3.960 -0.000 0.000 0.181 41 G HA3 0.065 4.025 3.960 -0.000 0.000 0.181 41 G C 0.254 175.154 174.900 0.000 0.000 0.999 41 G CA 0.183 45.283 45.100 0.000 0.000 0.721 41 G HN 1.474 nan 8.290 nan 0.000 0.486 42 K N 0.000 120.400 120.400 0.000 0.000 2.780 42 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 42 K CA 0.000 56.287 56.287 0.000 0.000 0.838 42 K CB 0.000 32.500 32.500 0.000 0.000 1.064 42 K HN 0.000 nan 8.250 nan 0.000 0.543