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 2zta_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKNYHLE NEVARLKKLV G 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 1.428 121.026 119.600 -0.003 0.000 2.147 2 M HA -0.242 4.236 4.480 -0.003 0.000 0.253 2 M C 1.247 177.545 176.300 -0.003 0.000 1.075 2 M CA 2.912 58.210 55.300 -0.003 0.000 1.085 2 M CB -0.166 32.432 32.600 -0.002 0.000 1.305 2 M HN 0.690 nan 8.290 nan 0.000 0.409 3 K N -0.819 119.579 120.400 -0.003 0.000 2.217 3 K HA -0.119 4.199 4.320 -0.003 0.000 0.202 3 K C 2.013 178.610 176.600 -0.004 0.000 1.051 3 K CA 1.169 57.455 56.287 -0.003 0.000 0.952 3 K CB -0.073 32.426 32.500 -0.002 0.000 0.736 3 K HN 0.551 nan 8.250 nan 0.000 0.453 4 Q N 0.417 120.215 119.800 -0.004 0.000 2.123 4 Q HA -0.037 4.301 4.340 -0.003 0.000 0.199 4 Q C 2.108 178.105 176.000 -0.006 0.000 0.966 4 Q CA 0.911 56.712 55.803 -0.005 0.000 0.845 4 Q CB 0.051 28.786 28.738 -0.005 0.000 0.907 4 Q HN 0.305 nan 8.270 nan 0.000 0.439 5 L N 0.624 121.843 121.223 -0.006 0.000 2.046 5 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 5 L C 2.107 178.972 176.870 -0.009 0.000 1.077 5 L CA 1.287 56.122 54.840 -0.008 0.000 0.747 5 L CB -0.346 41.709 42.059 -0.007 0.000 0.896 5 L HN 0.225 nan 8.230 nan 0.000 0.432 6 E N 0.006 120.202 120.200 -0.007 0.000 2.085 6 E HA -0.229 4.119 4.350 -0.003 0.000 0.194 6 E C 1.739 178.333 176.600 -0.010 0.000 0.994 6 E CA 1.375 57.770 56.400 -0.008 0.000 0.801 6 E CB -0.106 29.591 29.700 -0.005 0.000 0.743 6 E HN 0.466 nan 8.360 nan 0.000 0.453 7 D N 0.581 120.976 120.400 -0.008 0.000 2.117 7 D HA -0.149 4.489 4.640 -0.003 0.000 0.197 7 D C 1.858 178.150 176.300 -0.013 0.000 0.987 7 D CA 1.043 55.038 54.000 -0.009 0.000 0.829 7 D CB -0.114 40.682 40.800 -0.007 0.000 0.961 7 D HN -0.054 nan 8.370 nan 0.000 0.460 8 K N 1.020 121.412 120.400 -0.013 0.000 2.026 8 K HA -0.082 4.236 4.320 -0.003 0.000 0.208 8 K C 1.962 178.548 176.600 -0.023 0.000 1.048 8 K CA 0.777 57.054 56.287 -0.016 0.000 0.929 8 K CB -0.611 31.881 32.500 -0.014 0.000 0.713 8 K HN -0.052 nan 8.250 nan 0.000 0.439 9 V N 1.587 121.486 119.914 -0.024 0.000 2.287 9 V HA -0.283 3.835 4.120 -0.003 0.000 0.248 9 V C 2.053 178.120 176.094 -0.044 0.000 1.053 9 V CA 2.335 64.615 62.300 -0.034 0.000 1.027 9 V CB -0.553 31.253 31.823 -0.028 0.000 0.646 9 V HN 0.438 nan 8.190 nan 0.000 0.447 10 E N -0.219 119.962 120.200 -0.032 0.000 2.118 10 E HA -0.259 4.089 4.350 -0.003 0.000 0.195 10 E C 2.210 178.788 176.600 -0.037 0.000 0.992 10 E CA 1.520 57.901 56.400 -0.031 0.000 0.804 10 E CB -0.167 29.525 29.700 -0.014 0.000 0.741 10 E HN 0.700 nan 8.360 nan 0.000 0.458 11 E N 0.664 120.845 120.200 -0.030 0.000 2.072 11 E HA -0.121 4.227 4.350 -0.003 0.000 0.190 11 E C 2.181 178.757 176.600 -0.040 0.000 0.982 11 E CA 0.636 57.020 56.400 -0.027 0.000 0.803 11 E CB 0.013 29.701 29.700 -0.019 0.000 0.755 11 E HN 0.201 nan 8.360 nan 0.000 0.453 12 L N 0.519 121.712 121.223 -0.050 0.000 2.056 12 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 12 L C 2.482 179.284 176.870 -0.114 0.000 1.078 12 L CA 0.331 55.134 54.840 -0.062 0.000 0.749 12 L CB -0.291 41.736 42.059 -0.054 0.000 0.901 12 L HN 0.199 nan 8.230 nan 0.000 0.433 13 L N -0.465 120.665 121.223 -0.154 0.000 1.990 13 L HA -0.270 4.068 4.340 -0.003 0.000 0.213 13 L C 2.787 179.419 176.870 -0.397 0.000 1.072 13 L CA 2.140 56.795 54.840 -0.308 0.000 0.755 13 L CB -0.719 41.184 42.059 -0.260 0.000 0.889 13 L HN 0.201 nan 8.230 nan 0.000 0.432 14 S N -1.041 114.562 115.700 -0.161 0.000 2.359 14 S HA -0.289 4.179 4.470 -0.003 0.000 0.224 14 S C 2.213 176.834 174.600 0.034 0.000 1.035 14 S CA 1.852 60.040 58.200 -0.020 0.000 1.018 14 S CB -0.336 62.871 63.200 0.011 0.000 0.876 14 S HN 0.516 nan 8.310 nan 0.000 0.448 15 K N 1.208 121.611 120.400 0.005 0.000 2.026 15 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 15 K C 2.323 178.965 176.600 0.070 0.000 1.048 15 K CA 1.599 57.923 56.287 0.062 0.000 0.929 15 K CB -0.417 32.098 32.500 0.025 0.000 0.713 15 K HN 0.457 nan 8.250 nan 0.000 0.439 16 N N -0.385 118.292 118.700 -0.037 0.000 2.094 16 N HA -0.211 4.527 4.740 -0.003 0.000 0.191 16 N C 1.665 177.210 175.510 0.058 0.000 1.023 16 N CA 1.474 54.494 53.050 -0.051 0.000 0.857 16 N CB -0.091 38.291 38.487 -0.175 0.000 1.013 16 N HN 0.228 nan 8.380 nan 0.000 0.426 17 Y N 0.951 121.275 120.300 0.040 0.000 2.200 17 Y HA -0.127 4.423 4.550 0.001 0.000 0.290 17 Y C 2.665 178.592 175.900 0.044 0.000 1.137 17 Y CA 0.841 58.961 58.100 0.034 0.000 1.163 17 Y CB -1.389 37.096 38.460 0.041 0.000 0.988 17 Y HN 0.347 nan 8.280 nan 0.000 0.518 18 H N 0.080 119.250 119.070 0.167 0.000 2.321 18 H HA -0.138 4.415 4.556 -0.004 0.000 0.300 18 H C 2.034 177.402 175.328 0.067 0.000 1.087 18 H CA 1.746 57.849 56.048 0.092 0.000 1.319 18 H CB -0.235 29.562 29.762 0.059 0.000 1.379 18 H HN 0.298 nan 8.280 nan 0.000 0.501 19 L N 0.759 121.856 121.223 -0.211 0.000 2.046 19 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 19 L C 2.855 179.649 176.870 -0.127 0.000 1.077 19 L CA 1.091 55.796 54.840 -0.224 0.000 0.747 19 L CB -0.351 41.666 42.059 -0.071 0.000 0.896 19 L HN 0.316 nan 8.230 nan 0.000 0.432 20 E N 0.388 120.573 120.200 -0.025 0.000 2.058 20 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 20 E C 1.904 178.486 176.600 -0.030 0.000 0.997 20 E CA 1.368 57.770 56.400 0.005 0.000 0.801 20 E CB -0.428 29.322 29.700 0.083 0.000 0.746 20 E HN 0.561 nan 8.360 nan 0.000 0.450 21 N N 1.223 119.900 118.700 -0.039 0.000 2.069 21 N HA -0.193 4.545 4.740 -0.003 0.000 0.191 21 N C 1.787 177.256 175.510 -0.068 0.000 1.031 21 N CA 1.111 54.136 53.050 -0.041 0.000 0.852 21 N CB -0.540 37.944 38.487 -0.006 0.000 1.018 21 N HN 0.357 nan 8.380 nan 0.000 0.423 22 E N 0.603 120.715 120.200 -0.146 0.000 2.085 22 E HA -0.120 4.228 4.350 -0.003 0.000 0.194 22 E C 1.654 178.204 176.600 -0.083 0.000 0.994 22 E CA 0.828 57.141 56.400 -0.145 0.000 0.801 22 E CB 0.122 29.659 29.700 -0.271 0.000 0.743 22 E HN 0.048 nan 8.360 nan 0.000 0.453 23 V N 0.758 120.627 119.914 -0.075 0.000 2.453 23 V HA -0.199 3.919 4.120 -0.003 0.000 0.247 23 V C 2.312 178.388 176.094 -0.029 0.000 1.048 23 V CA 1.611 63.884 62.300 -0.044 0.000 1.049 23 V CB -0.375 31.427 31.823 -0.035 0.000 0.672 23 V HN 0.436 nan 8.190 nan 0.000 0.457 24 A N -0.165 122.637 122.820 -0.029 0.000 1.873 24 A HA -0.200 4.118 4.320 -0.003 0.000 0.215 24 A C 2.359 179.932 177.584 -0.018 0.000 1.186 24 A CA 1.628 53.653 52.037 -0.020 0.000 0.616 24 A CB -0.482 18.506 19.000 -0.020 0.000 0.823 24 A HN 0.467 nan 8.150 nan 0.000 0.442 25 R N -0.581 119.906 120.500 -0.020 0.000 2.080 25 R HA -0.105 4.232 4.340 -0.003 0.000 0.236 25 R C 2.118 178.411 176.300 -0.011 0.000 1.137 25 R CA 1.686 57.778 56.100 -0.013 0.000 0.943 25 R CB -0.669 29.624 30.300 -0.011 0.000 0.846 25 R HN 0.507 nan 8.270 nan 0.000 0.431 26 L N 0.668 121.882 121.223 -0.015 0.000 2.131 26 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 26 L C 2.452 179.317 176.870 -0.009 0.000 1.092 26 L CA 1.396 56.229 54.840 -0.011 0.000 0.759 26 L CB -0.301 41.749 42.059 -0.014 0.000 0.903 26 L HN 0.205 nan 8.230 nan 0.000 0.435 27 K N 0.143 120.537 120.400 -0.011 0.000 2.025 27 K HA -0.216 4.102 4.320 -0.003 0.000 0.207 27 K C 2.145 178.741 176.600 -0.006 0.000 1.049 27 K CA 1.310 57.592 56.287 -0.008 0.000 0.933 27 K CB -0.018 32.477 32.500 -0.009 0.000 0.714 27 K HN 0.085 nan 8.250 nan 0.000 0.438 28 K N 1.127 121.523 120.400 -0.007 0.000 1.987 28 K HA -0.213 4.104 4.320 -0.003 0.000 0.216 28 K C 2.142 178.740 176.600 -0.004 0.000 1.051 28 K CA 1.602 57.886 56.287 -0.005 0.000 0.942 28 K CB -0.308 32.188 32.500 -0.006 0.000 0.722 28 K HN 0.032 nan 8.250 nan 0.000 0.444 29 L N 0.457 121.678 121.223 -0.004 0.000 2.013 29 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 29 L C 2.052 178.920 176.870 -0.002 0.000 1.073 29 L CA 1.547 56.386 54.840 -0.002 0.000 0.753 29 L CB -0.315 41.743 42.059 -0.002 0.000 0.890 29 L HN 0.111 nan 8.230 nan 0.000 0.432 30 V N -0.691 119.221 119.914 -0.003 0.000 2.256 30 V HA 0.090 4.208 4.120 -0.003 0.000 0.240 30 V C 1.532 177.625 176.094 -0.002 0.000 1.036 30 V CA 1.271 63.570 62.300 -0.003 0.000 1.008 30 V CB -0.753 31.068 31.823 -0.003 0.000 0.648 30 V HN 0.557 nan 8.190 nan 0.000 0.453 31 G N 0.000 108.798 108.800 -0.003 0.000 5.446 31 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 31 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 31 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925