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 2elt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKPY KCPQCSYASA IKANLNVHLR KHTGEK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.407 117.109 115.700 0.003 0.000 2.811 2 S HA -0.104 4.367 4.470 0.002 0.000 0.325 2 S C -0.632 173.971 174.600 0.006 0.000 1.224 2 S CA 0.654 58.857 58.200 0.004 0.000 1.125 2 S CB 0.468 63.670 63.200 0.003 0.000 0.867 2 S HN 0.074 8.386 8.310 0.003 0.000 0.512 3 S N 3.141 118.845 115.700 0.006 0.000 2.558 3 S HA 0.137 4.614 4.470 0.012 0.000 0.277 3 S C -1.012 173.594 174.600 0.009 0.000 1.143 3 S CA 0.777 58.983 58.200 0.010 0.000 0.865 3 S CB 0.884 64.091 63.200 0.011 0.000 1.102 3 S HN -0.015 8.297 8.310 0.004 0.000 0.454 4 G N 3.199 112.007 108.800 0.013 0.000 2.785 4 G HA2 -0.297 3.675 3.960 0.020 0.000 0.685 4 G HA3 -0.297 3.669 3.960 0.010 0.000 0.685 4 G C -1.421 173.479 174.900 0.000 0.000 1.480 4 G CA -0.293 44.813 45.100 0.012 0.000 0.915 4 G HN 0.150 8.451 8.290 0.018 0.000 0.576 5 S N 1.678 117.373 115.700 -0.009 0.000 2.669 5 S HA 0.120 4.579 4.470 -0.019 0.000 0.315 5 S C -0.575 174.004 174.600 -0.034 0.000 1.106 5 S CA -0.302 57.883 58.200 -0.025 0.000 1.107 5 S CB 1.298 64.474 63.200 -0.040 0.000 0.990 5 S HN 0.235 8.542 8.310 -0.006 0.000 0.471 6 S N 6.608 122.292 115.700 -0.027 0.000 2.601 6 S HA 0.109 4.561 4.470 -0.030 0.000 0.271 6 S C 0.718 175.297 174.600 -0.034 0.000 1.305 6 S CA 0.829 59.012 58.200 -0.028 0.000 1.022 6 S CB 0.627 63.814 63.200 -0.021 0.000 0.940 6 S HN 0.398 8.695 8.310 -0.021 0.000 0.525 7 G N 2.092 110.870 108.800 -0.036 0.000 2.725 7 G HA2 -0.112 3.831 3.960 -0.029 0.000 0.100 7 G HA3 -0.112 3.825 3.960 -0.039 0.000 0.100 7 G C -1.306 173.573 174.900 -0.034 0.000 2.315 7 G CA -0.337 44.742 45.100 -0.035 0.000 1.153 7 G HN 0.259 8.528 8.290 -0.035 0.000 0.325 8 K N 3.029 123.406 120.400 -0.038 0.000 2.414 8 K HA 0.231 4.552 4.320 0.001 0.000 0.272 8 K C -0.479 176.108 176.600 -0.021 0.000 0.993 8 K CA -2.142 54.137 56.287 -0.013 0.000 0.964 8 K CB -0.204 32.288 32.500 -0.013 0.000 0.925 8 K HN -0.029 8.188 8.250 -0.056 0.000 0.487 9 P HA -0.094 4.245 4.420 -0.135 0.000 0.215 9 P C -0.364 176.821 177.300 -0.191 0.000 1.157 9 P CA 1.374 64.371 63.100 -0.172 0.000 0.859 9 P CB 0.392 31.894 31.700 -0.331 0.000 0.786 10 Y N -0.789 119.508 120.300 -0.005 0.000 2.537 10 Y HA -0.246 4.319 4.550 0.025 0.000 0.339 10 Y C -0.744 175.168 175.900 0.020 0.000 1.066 10 Y CA 0.571 58.683 58.100 0.019 0.000 1.357 10 Y CB -0.535 37.949 38.460 0.040 0.000 1.175 10 Y HN -0.682 7.679 8.280 0.136 0.000 0.525 11 K N 3.561 124.051 120.400 0.150 0.000 2.267 11 K HA 0.586 5.123 4.320 0.111 -0.150 0.246 11 K C -0.882 175.818 176.600 0.167 0.000 0.954 11 K CA -1.903 54.457 56.287 0.121 0.000 0.824 11 K CB 2.568 35.101 32.500 0.055 0.000 1.167 11 K HN 0.049 8.374 8.250 0.123 0.000 0.431 12 C N 4.266 123.687 119.300 0.202 0.000 2.514 12 C HA 0.339 4.918 4.460 0.199 0.000 0.392 12 C C -0.647 174.401 174.990 0.096 0.000 1.294 12 C CA -3.051 56.085 59.018 0.196 0.000 1.957 12 C CB 0.115 28.026 27.740 0.284 0.000 2.541 12 C HN 0.384 8.646 8.230 0.205 0.091 0.569 13 P HA -0.050 4.381 4.420 0.018 0.000 0.234 13 P C -0.621 176.653 177.300 -0.044 0.000 1.167 13 P CA 1.642 64.747 63.100 0.009 0.000 0.763 13 P CB 0.176 31.880 31.700 0.007 0.000 0.835 14 Q N -2.225 117.510 119.800 -0.109 0.000 2.385 14 Q HA 0.041 4.287 4.340 -0.157 0.000 0.195 14 Q C 0.298 176.234 176.000 -0.107 0.000 0.977 14 Q CA 0.472 56.141 55.803 -0.224 0.000 0.856 14 Q CB 1.168 29.501 28.738 -0.675 0.000 0.986 14 Q HN 0.065 8.217 8.270 -0.078 0.071 0.558 15 C N -2.336 116.952 119.300 -0.021 0.000 2.484 15 C HA 0.501 5.009 4.460 0.080 0.000 0.409 15 C C -0.150 174.927 174.990 0.145 0.000 1.434 15 C CA -2.775 56.320 59.018 0.129 0.000 1.913 15 C CB 2.460 30.382 27.740 0.303 0.000 2.028 15 C HN -0.479 7.725 8.230 -0.043 0.000 0.516 16 S N -0.926 114.854 115.700 0.134 0.000 2.859 16 S HA -0.196 4.318 4.470 0.074 0.000 0.245 16 S C -0.951 173.707 174.600 0.096 0.000 1.008 16 S CA -0.021 58.234 58.200 0.092 0.000 1.089 16 S CB -0.861 62.373 63.200 0.056 0.000 0.798 16 S HN -0.062 8.329 8.310 0.136 0.000 0.477 17 Y N 3.502 123.802 120.300 -0.000 0.000 2.436 17 Y HA -0.119 4.376 4.550 -0.091 0.000 0.336 17 Y C -2.745 173.091 175.900 -0.106 0.000 1.049 17 Y CA -0.231 57.798 58.100 -0.117 0.000 1.294 17 Y CB 1.043 39.261 38.460 -0.404 0.000 1.179 17 Y HN -0.840 7.482 8.280 0.285 0.129 0.520 18 A N 8.083 130.566 122.820 -0.563 0.000 2.371 18 A HA 0.825 5.262 4.320 -0.139 -0.200 0.311 18 A C -2.062 175.201 177.584 -0.535 0.000 1.068 18 A CA -1.580 50.242 52.037 -0.357 0.000 0.744 18 A CB 2.818 21.723 19.000 -0.158 0.000 1.239 18 A HN 0.133 7.899 8.150 -0.640 0.000 0.435 19 S N 1.581 117.149 115.700 -0.219 0.000 2.569 19 S HA 0.295 4.639 4.470 -0.210 0.000 0.280 19 S C -0.399 174.250 174.600 0.082 0.000 1.111 19 S CA -2.108 56.015 58.200 -0.129 0.000 0.887 19 S CB 2.378 65.549 63.200 -0.048 0.000 1.095 19 S HN 0.443 8.746 8.310 -0.011 0.000 0.476 20 A N 4.429 127.279 122.820 0.051 0.000 2.016 20 A HA 0.020 4.474 4.320 0.224 0.000 0.217 20 A C -0.063 177.589 177.584 0.112 0.000 1.162 20 A CA 1.306 53.424 52.037 0.136 0.000 0.662 20 A CB 0.207 19.242 19.000 0.059 0.000 0.812 20 A HN 0.422 8.565 8.150 -0.012 0.000 0.450 21 I N -1.992 118.522 120.570 -0.094 0.000 2.412 21 I HA 0.017 4.025 4.170 -0.270 0.000 0.296 21 I C -0.127 175.618 176.117 -0.621 0.000 0.987 21 I CA -0.906 60.224 61.300 -0.284 0.000 1.180 21 I CB 1.871 39.792 38.000 -0.131 0.000 1.340 21 I HN -0.771 7.381 8.210 -0.058 0.023 0.455 22 K N 9.511 129.328 120.400 -0.971 0.000 1.985 22 K HA -0.452 3.181 4.320 -1.145 0.000 0.210 22 K C 1.476 177.896 176.600 -0.300 0.000 1.047 22 K CA 4.221 59.998 56.287 -0.850 0.000 0.932 22 K CB -0.091 32.086 32.500 -0.537 0.000 0.716 22 K HN 0.728 8.492 8.250 -0.809 0.000 0.439 23 A N -0.966 121.739 122.820 -0.190 0.000 1.940 23 A HA -0.350 3.933 4.320 -0.062 0.000 0.221 23 A C 2.376 179.930 177.584 -0.051 0.000 1.190 23 A CA 2.986 54.971 52.037 -0.086 0.000 0.647 23 A CB -1.258 17.705 19.000 -0.062 0.000 0.821 23 A HN 0.379 8.405 8.150 -0.207 0.000 0.457 24 N N -1.853 116.815 118.700 -0.054 0.000 2.069 24 N HA -0.340 4.420 4.740 0.033 0.000 0.191 24 N C 1.935 177.497 175.510 0.086 0.000 1.031 24 N CA 3.351 56.418 53.050 0.029 0.000 0.852 24 N CB -0.505 38.012 38.487 0.049 0.000 1.018 24 N HN -0.089 8.213 8.380 -0.107 0.013 0.423 25 L N 0.407 121.683 121.223 0.088 0.000 2.046 25 L HA -0.314 4.123 4.340 0.162 0.000 0.208 25 L C 0.897 177.807 176.870 0.067 0.000 1.077 25 L CA 2.965 57.887 54.840 0.137 0.000 0.747 25 L CB -0.533 41.632 42.059 0.176 0.000 0.896 25 L HN -0.173 7.971 8.230 0.000 0.086 0.432 26 N N -0.731 117.987 118.700 0.030 0.000 2.037 26 N HA -0.383 4.376 4.740 0.032 0.000 0.196 26 N C 2.663 178.177 175.510 0.006 0.000 1.034 26 N CA 3.331 56.392 53.050 0.019 0.000 0.861 26 N CB -0.414 38.073 38.487 0.001 0.000 1.039 26 N HN -0.465 7.846 8.380 0.004 0.071 0.427 27 V N -0.802 119.111 119.914 -0.000 0.000 2.407 27 V HA -0.434 3.669 4.120 -0.029 0.000 0.248 27 V C 1.762 177.822 176.094 -0.057 0.000 1.055 27 V CA 4.004 66.291 62.300 -0.021 0.000 1.049 27 V CB -0.533 31.284 31.823 -0.010 0.000 0.662 27 V HN -0.443 7.750 8.190 0.006 0.000 0.455 28 H N 0.832 119.794 119.070 -0.181 0.000 2.387 28 H HA -0.307 4.056 4.556 -0.322 0.000 0.299 28 H C 2.587 177.772 175.328 -0.238 0.000 1.099 28 H CA 3.624 59.467 56.048 -0.342 0.000 1.315 28 H CB 0.209 29.498 29.762 -0.790 0.000 1.380 28 H HN -0.707 7.490 8.280 0.029 0.100 0.513 29 L N -1.694 119.465 121.223 -0.106 0.000 2.056 29 L HA -0.320 4.046 4.340 0.043 0.000 0.207 29 L C 1.891 178.710 176.870 -0.086 0.000 1.078 29 L CA 3.043 57.863 54.840 -0.033 0.000 0.749 29 L CB -0.447 41.642 42.059 0.050 0.000 0.901 29 L HN -0.202 8.018 8.230 -0.000 0.011 0.433 30 R N -3.829 116.620 120.500 -0.086 0.000 2.204 30 R HA -0.454 3.859 4.340 -0.046 0.000 0.253 30 R C 1.775 178.010 176.300 -0.109 0.000 1.172 30 R CA 3.310 59.365 56.100 -0.076 0.000 0.994 30 R CB -0.361 29.899 30.300 -0.066 0.000 0.874 30 R HN -0.537 7.612 8.270 -0.070 0.079 0.462 31 K N -3.740 116.540 120.400 -0.201 0.000 2.202 31 K HA -0.109 4.115 4.320 -0.159 0.000 0.201 31 K C 2.658 179.126 176.600 -0.220 0.000 1.051 31 K CA 2.094 58.238 56.287 -0.238 0.000 0.977 31 K CB -0.087 32.202 32.500 -0.352 0.000 0.792 31 K HN -0.711 7.321 8.250 -0.267 0.058 0.469 32 H N -0.590 118.351 119.070 -0.216 0.000 2.353 32 H HA -0.147 4.321 4.556 -0.147 0.000 0.300 32 H C 1.977 177.250 175.328 -0.090 0.000 1.090 32 H CA 2.697 58.652 56.048 -0.156 0.000 1.327 32 H CB 0.143 29.811 29.762 -0.156 0.000 1.383 32 H HN 0.020 8.017 8.280 -0.291 0.109 0.508 33 T N 0.243 114.825 114.554 0.047 0.000 3.418 33 T HA -0.044 4.320 4.350 0.023 0.000 0.239 33 T C -0.717 173.979 174.700 -0.006 0.000 0.905 33 T CA -0.068 62.042 62.100 0.016 0.000 0.929 33 T CB -1.463 67.410 68.868 0.008 0.000 1.121 33 T HN -0.392 7.865 8.240 0.030 0.000 0.608 34 G N 0.778 109.569 108.800 -0.015 0.000 2.750 34 G HA2 0.263 4.212 3.960 -0.017 0.000 0.298 34 G HA3 0.263 4.202 3.960 -0.036 0.000 0.298 34 G C -2.644 172.239 174.900 -0.029 0.000 1.412 34 G CA 0.208 45.293 45.100 -0.025 0.000 1.078 34 G HN -0.792 7.378 8.290 -0.010 0.114 0.573 35 E N -0.802 119.386 120.200 -0.020 0.000 2.423 35 E HA 0.175 4.509 4.350 -0.027 0.000 0.280 35 E C -1.760 174.831 176.600 -0.015 0.000 1.030 35 E CA -1.116 55.273 56.400 -0.019 0.000 0.812 35 E CB 1.553 31.247 29.700 -0.010 0.000 1.313 35 E HN -0.641 7.709 8.360 -0.016 0.000 0.456 36 K N 0.000 120.392 120.400 -0.014 0.000 2.780 36 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 36 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 36 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 36 K HN 0.000 8.241 8.250 -0.015 0.000 0.543