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 2qba_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 3.235 123.646 120.400 0.019 0.000 2.237 2 K HA 0.500 4.820 4.320 0.000 0.000 0.270 2 K C 0.259 176.867 176.600 0.013 0.000 1.015 2 K CA -0.239 56.058 56.287 0.017 0.000 0.949 2 K CB 1.263 33.775 32.500 0.020 0.000 0.976 2 K HN 0.591 nan 8.250 nan 0.000 0.472 3 V N 1.137 121.057 119.914 0.010 0.000 2.543 3 V HA 0.259 4.379 4.120 0.000 0.000 0.232 3 V C 0.493 176.590 176.094 0.006 0.000 1.087 3 V CA -0.125 62.180 62.300 0.007 0.000 1.113 3 V CB -1.017 30.809 31.823 0.006 0.000 0.779 3 V HN 1.034 nan 8.190 nan 0.000 0.495 4 R N -0.381 120.122 120.500 0.005 0.000 3.538 4 R HA -0.202 4.138 4.340 0.000 0.000 0.602 4 R C 0.741 177.042 176.300 0.002 0.000 0.241 4 R CA 0.693 56.795 56.100 0.003 0.000 1.856 4 R CB -1.358 28.943 30.300 0.002 0.000 0.926 4 R HN 0.870 nan 8.270 nan 0.000 0.600 5 A N 0.236 123.057 122.820 0.001 0.000 2.229 5 A HA 0.190 4.510 4.320 0.000 0.000 0.211 5 A C 0.269 177.852 177.584 -0.001 0.000 1.193 5 A CA 0.533 52.570 52.037 0.000 0.000 0.879 5 A CB 0.567 19.567 19.000 -0.000 0.000 0.911 5 A HN 0.374 nan 8.150 nan 0.000 0.492 6 S N 0.181 115.880 115.700 -0.002 0.000 2.078 6 S HA 0.254 4.724 4.470 0.000 0.000 0.168 6 S C 0.986 175.583 174.600 -0.004 0.000 1.542 6 S CA 0.057 58.255 58.200 -0.004 0.000 1.223 6 S CB 0.641 63.838 63.200 -0.005 0.000 1.152 6 S HN 0.388 nan 8.310 nan 0.000 0.452 7 V N 2.339 122.252 119.914 -0.002 0.000 2.227 7 V HA -0.150 3.970 4.120 0.000 0.000 0.249 7 V C 0.829 176.919 176.094 -0.007 0.000 1.046 7 V CA 2.433 64.732 62.300 -0.001 0.000 1.015 7 V CB -0.550 31.275 31.823 0.003 0.000 0.648 7 V HN 0.936 nan 8.190 nan 0.000 0.460 8 K N -0.977 119.418 120.400 -0.008 0.000 7.163 8 K HA -0.211 4.109 4.320 0.000 0.000 0.574 8 K C -0.024 176.563 176.600 -0.023 0.000 2.584 8 K CA 0.802 57.080 56.287 -0.015 0.000 2.032 8 K CB -0.155 32.333 32.500 -0.020 0.000 2.177 8 K HN 0.842 nan 8.250 nan 0.000 0.203 9 K N 2.950 123.334 120.400 -0.026 0.000 2.476 9 K HA 0.328 4.648 4.320 0.000 0.000 0.263 9 K C 1.151 177.699 176.600 -0.088 0.000 1.086 9 K CA 0.535 56.800 56.287 -0.037 0.000 0.880 9 K CB -0.042 32.442 32.500 -0.027 0.000 1.128 9 K HN 0.567 nan 8.250 nan 0.000 0.497 10 L N -2.428 118.710 121.223 -0.141 0.000 2.745 10 L HA 0.147 4.487 4.340 0.000 0.000 0.150 10 L C 1.365 178.095 176.870 -0.233 0.000 1.396 10 L CA 0.119 54.798 54.840 -0.269 0.000 0.966 10 L CB -0.113 41.588 42.059 -0.597 0.000 1.900 10 L HN 0.880 nan 8.230 nan 0.000 0.512 11 C N 0.245 119.380 119.300 -0.276 0.000 1.434 11 C HA 0.199 4.659 4.460 0.000 0.000 0.198 11 C C 1.979 176.966 174.990 -0.004 0.000 3.065 11 C CA 0.634 59.615 59.018 -0.062 0.000 1.792 11 C CB -0.159 27.672 27.740 0.152 0.000 2.106 11 C HN 0.734 nan 8.230 nan 0.000 0.271 12 R N 0.376 120.900 120.500 0.041 0.000 2.316 12 R HA 0.228 4.568 4.340 0.000 0.000 0.201 12 R C 1.224 177.548 176.300 0.040 0.000 0.888 12 R CA 0.596 56.713 56.100 0.029 0.000 1.041 12 R CB -0.618 29.697 30.300 0.024 0.000 1.115 12 R HN 0.721 nan 8.270 nan 0.000 0.559 13 N N 0.469 119.209 118.700 0.067 0.000 2.370 13 N HA 0.074 4.814 4.740 0.000 0.000 0.198 13 N C -0.615 174.937 175.510 0.070 0.000 1.156 13 N CA -0.138 52.949 53.050 0.060 0.000 0.839 13 N CB 0.402 38.922 38.487 0.057 0.000 0.989 13 N HN 0.197 nan 8.380 nan 0.000 0.468 14 C N 1.234 120.577 119.300 0.071 0.000 2.373 14 C HA 0.199 4.659 4.460 0.000 0.000 0.354 14 C C 1.673 176.681 174.990 0.031 0.000 1.249 14 C CA -0.533 58.520 59.018 0.060 0.000 1.784 14 C CB 0.717 28.478 27.740 0.035 0.000 2.408 14 C HN 0.371 nan 8.230 nan 0.000 0.542 15 K N 2.384 122.801 120.400 0.028 0.000 2.240 15 K HA 0.363 4.683 4.320 0.000 0.000 0.202 15 K C 0.237 176.845 176.600 0.013 0.000 1.053 15 K CA 0.488 56.786 56.287 0.018 0.000 0.973 15 K CB -0.071 32.438 32.500 0.016 0.000 0.924 15 K HN 0.733 nan 8.250 nan 0.000 0.477 16 I N 0.895 121.474 120.570 0.015 0.000 7.071 16 I HA -0.202 3.968 4.170 0.000 0.000 0.126 16 I C -0.414 175.708 176.117 0.009 0.000 1.834 16 I CA -0.245 61.062 61.300 0.011 0.000 2.037 16 I CB -1.003 37.001 38.000 0.007 0.000 3.591 16 I HN -0.123 nan 8.210 nan 0.000 0.169 17 V N 4.871 124.791 119.914 0.010 0.000 3.871 17 V HA 0.520 4.640 4.120 0.000 0.000 0.274 17 V C 0.695 176.793 176.094 0.006 0.000 1.104 17 V CA -0.280 62.025 62.300 0.008 0.000 0.852 17 V CB 1.560 33.388 31.823 0.008 0.000 1.222 17 V HN 0.717 nan 8.190 nan 0.000 0.420 18 K N 0.202 120.605 120.400 0.005 0.000 3.395 18 K HA 0.261 4.581 4.320 0.000 0.000 0.175 18 K C -0.677 175.925 176.600 0.004 0.000 1.218 18 K CA -0.337 55.953 56.287 0.004 0.000 0.720 18 K CB 0.288 32.791 32.500 0.004 0.000 1.015 18 K HN 0.597 nan 8.250 nan 0.000 0.513 19 R N 0.935 121.437 120.500 0.004 0.000 2.490 19 R HA 0.197 4.537 4.340 0.000 0.000 0.278 19 R C 0.085 176.387 176.300 0.003 0.000 1.069 19 R CA -0.225 55.877 56.100 0.003 0.000 1.080 19 R CB 0.461 30.763 30.300 0.004 0.000 1.030 19 R HN 0.369 nan 8.270 nan 0.000 0.491 20 D N 0.612 121.013 120.400 0.003 0.000 2.921 20 D HA -0.209 4.431 4.640 0.000 0.000 0.202 20 D C 0.725 177.026 176.300 0.002 0.000 1.082 20 D CA 2.120 56.122 54.000 0.002 0.000 1.014 20 D CB -0.629 40.173 40.800 0.002 0.000 1.120 20 D HN 1.029 nan 8.370 nan 0.000 0.416 21 G N -1.023 107.779 108.800 0.002 0.000 2.131 21 G HA2 -0.212 3.748 3.960 0.000 0.000 0.201 21 G HA3 -0.212 3.748 3.960 0.000 0.000 0.201 21 G C 0.081 174.982 174.900 0.002 0.000 1.000 21 G CA 0.158 45.259 45.100 0.002 0.000 0.680 21 G HN 0.567 nan 8.290 nan 0.000 0.514 22 V N 2.264 122.180 119.914 0.003 0.000 2.294 22 V HA 0.379 4.499 4.120 0.000 0.000 0.272 22 V C 1.189 177.285 176.094 0.004 0.000 1.027 22 V CA -0.776 61.526 62.300 0.003 0.000 0.823 22 V CB 1.237 33.062 31.823 0.004 0.000 1.030 22 V HN 0.343 nan 8.190 nan 0.000 0.457 23 I N 6.127 126.699 120.570 0.004 0.000 2.886 23 I HA -0.010 4.160 4.170 0.000 0.000 0.293 23 I C 0.976 177.096 176.117 0.005 0.000 1.157 23 I CA 0.679 61.982 61.300 0.004 0.000 1.472 23 I CB -0.399 37.603 38.000 0.003 0.000 1.492 23 I HN 0.612 nan 8.210 nan 0.000 0.652 24 R N 4.100 124.604 120.500 0.007 0.000 2.705 24 R HA 0.780 5.120 4.340 0.000 0.000 0.246 24 R C -0.924 175.383 176.300 0.013 0.000 1.142 24 R CA -0.857 55.249 56.100 0.010 0.000 1.114 24 R CB 1.637 31.944 30.300 0.010 0.000 1.256 24 R HN 0.213 nan 8.270 nan 0.000 0.536 25 V N 2.215 122.140 119.914 0.019 0.000 2.577 25 V HA 0.421 4.541 4.120 0.000 0.000 0.303 25 V C -1.201 174.916 176.094 0.037 0.000 1.042 25 V CA -0.643 61.673 62.300 0.026 0.000 0.872 25 V CB 1.885 33.725 31.823 0.027 0.000 0.998 25 V HN 0.463 nan 8.190 nan 0.000 0.423 26 I N 4.343 124.935 120.570 0.038 0.000 2.466 26 I HA 0.415 4.585 4.170 0.000 0.000 0.289 26 I C -0.257 175.891 176.117 0.050 0.000 1.026 26 I CA -0.477 60.845 61.300 0.037 0.000 1.078 26 I CB 1.466 39.478 38.000 0.021 0.000 1.249 26 I HN 0.662 nan 8.210 nan 0.000 0.429 27 C N 5.584 124.915 119.300 0.052 0.000 2.301 27 C HA 0.436 4.896 4.460 0.000 0.000 0.323 27 C C 1.468 176.452 174.990 -0.011 0.000 1.265 27 C CA -0.355 58.695 59.018 0.055 0.000 1.503 27 C CB 0.260 28.070 27.740 0.117 0.000 2.195 27 C HN 0.902 nan 8.230 nan 0.000 0.477 28 S N 3.737 119.436 115.700 -0.001 0.000 2.720 28 S HA 0.176 4.646 4.470 0.000 0.000 0.222 28 S C 1.014 175.594 174.600 -0.034 0.000 0.958 28 S CA 0.540 58.731 58.200 -0.015 0.000 0.943 28 S CB 0.023 63.221 63.200 -0.003 0.000 0.779 28 S HN 1.048 nan 8.310 nan 0.000 0.526 29 A N 1.191 123.973 122.820 -0.062 0.000 2.042 29 A HA 0.421 4.741 4.320 0.000 0.000 0.207 29 A C 0.616 178.097 177.584 -0.172 0.000 1.598 29 A CA 0.023 52.008 52.037 -0.087 0.000 0.818 29 A CB 0.413 19.384 19.000 -0.048 0.000 1.169 29 A HN 0.329 nan 8.150 nan 0.000 0.548 30 E N -0.210 119.765 120.200 -0.376 0.000 2.176 30 E HA 0.371 4.721 4.350 0.000 0.000 0.267 30 E C -2.247 174.101 176.600 -0.420 0.000 0.893 30 E CA -1.890 54.226 56.400 -0.472 0.000 0.761 30 E CB 1.881 31.149 29.700 -0.719 0.000 1.133 30 E HN 0.030 nan 8.360 nan 0.000 0.409 31 P HA -0.060 nan 4.420 nan 0.000 0.221 31 P C 0.830 178.099 177.300 -0.050 0.000 1.150 31 P CA 1.008 64.050 63.100 -0.096 0.000 0.800 31 P CB 0.382 32.047 31.700 -0.057 0.000 0.787 32 K N -1.273 119.096 120.400 -0.051 0.000 2.442 32 K HA -0.173 4.147 4.320 0.000 0.000 0.199 32 K C 1.687 178.393 176.600 0.177 0.000 1.044 32 K CA 1.046 57.365 56.287 0.054 0.000 0.941 32 K CB -0.512 32.033 32.500 0.075 0.000 0.759 32 K HN 0.510 nan 8.250 nan 0.000 0.472 33 H N 0.115 119.185 119.070 -0.000 0.000 2.448 33 H HA 0.014 4.570 4.556 -0.000 0.000 0.292 33 H C 0.659 175.987 175.328 -0.000 0.000 1.035 33 H CA -0.145 55.903 56.048 -0.000 0.000 1.349 33 H CB 0.244 30.006 29.762 -0.000 0.000 1.425 33 H HN -0.038 nan 8.280 nan 0.000 0.539 34 K N 2.683 123.153 120.400 0.118 0.000 2.161 34 K HA -0.083 4.237 4.320 0.000 0.000 0.260 34 K C -0.520 176.108 176.600 0.047 0.000 1.158 34 K CA 0.126 56.449 56.287 0.061 0.000 1.172 34 K CB 0.160 32.677 32.500 0.028 0.000 0.917 34 K HN 0.298 nan 8.250 nan 0.000 0.410 35 Q N 2.103 121.928 119.800 0.042 0.000 2.293 35 Q HA 0.467 4.807 4.340 0.000 0.000 0.216 35 Q C 0.067 176.078 176.000 0.019 0.000 1.003 35 Q CA -0.790 55.029 55.803 0.027 0.000 0.995 35 Q CB 1.491 30.242 28.738 0.022 0.000 1.172 35 Q HN 0.474 nan 8.270 nan 0.000 0.518 36 R N -0.135 120.373 120.500 0.013 0.000 3.460 36 R HA 0.180 4.520 4.340 0.000 0.000 0.219 36 R C -0.760 175.545 176.300 0.008 0.000 1.633 36 R CA -0.564 55.542 56.100 0.010 0.000 0.940 36 R CB 0.553 30.858 30.300 0.008 0.000 1.845 36 R HN 0.727 nan 8.270 nan 0.000 0.528 37 Q N 1.074 120.878 119.800 0.006 0.000 2.410 37 Q HA 0.165 4.505 4.340 0.000 0.000 0.329 37 Q C -0.466 175.536 176.000 0.003 0.000 1.211 37 Q CA 1.216 57.022 55.803 0.004 0.000 1.015 37 Q CB 0.251 28.991 28.738 0.003 0.000 1.276 37 Q HN 0.684 nan 8.270 nan 0.000 0.436 38 G N 0.000 108.801 108.800 0.002 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.101 45.100 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000