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 1vs8_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 1.740 122.150 120.400 0.016 0.000 2.402 2 K HA 0.173 4.493 4.320 -0.000 0.000 0.279 2 K C -0.447 176.171 176.600 0.031 0.000 1.082 2 K CA 0.072 56.371 56.287 0.020 0.000 1.080 2 K CB 0.470 32.978 32.500 0.012 0.000 0.899 2 K HN 0.410 nan 8.250 nan 0.000 0.469 3 R N 1.656 122.183 120.500 0.046 0.000 2.652 3 R HA 0.077 4.417 4.340 -0.000 0.000 0.271 3 R C -0.018 176.331 176.300 0.083 0.000 1.129 3 R CA -0.183 55.954 56.100 0.062 0.000 1.200 3 R CB 0.461 30.808 30.300 0.078 0.000 1.146 3 R HN 0.809 nan 8.270 nan 0.000 0.581 4 T N -0.695 113.915 114.554 0.092 0.000 3.176 4 T HA 0.393 4.743 4.350 -0.000 0.000 0.301 4 T C 0.219 175.054 174.700 0.226 0.000 1.115 4 T CA -0.276 61.891 62.100 0.111 0.000 1.027 4 T CB -0.230 68.680 68.868 0.071 0.000 1.063 4 T HN 0.527 nan 8.240 nan 0.000 0.669 5 F N 1.340 121.291 119.950 0.001 0.000 1.779 5 F HA 0.125 4.652 4.527 -0.000 0.000 0.242 5 F C -1.018 174.782 175.800 0.000 0.000 1.262 5 F CA 0.467 58.467 58.000 0.001 0.000 1.261 5 F CB -0.501 38.500 39.000 0.002 0.000 2.036 5 F HN 0.483 nan 8.300 nan 0.000 0.123 6 Q N 1.096 120.725 119.800 -0.286 0.000 1.479 6 Q HA -0.112 4.228 4.340 -0.000 0.000 0.072 6 Q C -2.506 173.032 176.000 -0.769 0.000 1.246 6 Q CA 1.049 56.618 55.803 -0.390 0.000 0.195 6 Q CB -2.099 26.521 28.738 -0.197 0.000 5.079 6 Q HN 0.387 nan 8.270 nan 0.000 0.297 7 P HA 0.228 nan 4.420 nan 0.000 0.342 7 P C -0.747 176.389 177.300 -0.275 0.000 1.384 7 P CA 0.549 63.418 63.100 -0.385 0.000 0.837 7 P CB 0.404 31.980 31.700 -0.206 0.000 2.025 8 S N -1.622 113.982 115.700 -0.161 0.000 3.741 8 S HA -0.072 4.398 4.470 -0.000 0.000 0.746 8 S C 0.303 174.856 174.600 -0.078 0.000 0.477 8 S CA 0.074 58.212 58.200 -0.103 0.000 1.449 8 S CB -1.799 61.343 63.200 -0.097 0.000 0.863 8 S HN 0.446 nan 8.310 nan 0.000 1.075 9 V N 3.889 123.771 119.914 -0.055 0.000 3.541 9 V HA 0.268 4.388 4.120 -0.000 0.000 0.267 9 V C 1.733 177.807 176.094 -0.034 0.000 1.213 9 V CA 1.541 63.819 62.300 -0.036 0.000 1.149 9 V CB 0.047 31.856 31.823 -0.024 0.000 0.822 9 V HN 1.173 nan 8.190 nan 0.000 0.462 10 L N -0.849 120.353 121.223 -0.034 0.000 2.354 10 L HA 0.391 4.731 4.340 -0.000 0.000 0.212 10 L C 2.096 178.948 176.870 -0.031 0.000 1.091 10 L CA 1.486 56.309 54.840 -0.030 0.000 0.828 10 L CB -0.605 41.440 42.059 -0.025 0.000 0.973 10 L HN 0.155 nan 8.230 nan 0.000 0.461 11 K N -0.625 119.755 120.400 -0.033 0.000 2.400 11 K HA -0.024 4.296 4.320 -0.000 0.000 0.194 11 K C 2.057 178.644 176.600 -0.021 0.000 1.033 11 K CA 0.125 56.395 56.287 -0.027 0.000 1.021 11 K CB 0.213 32.695 32.500 -0.030 0.000 0.808 11 K HN 0.217 nan 8.250 nan 0.000 0.505 12 R N 1.440 121.926 120.500 -0.025 0.000 2.052 12 R HA -0.057 4.283 4.340 -0.000 0.000 0.224 12 R C 1.742 178.020 176.300 -0.036 0.000 1.165 12 R CA 2.131 58.223 56.100 -0.013 0.000 0.939 12 R CB -1.086 29.209 30.300 -0.008 0.000 0.834 12 R HN 0.154 nan 8.270 nan 0.000 0.435 13 N N 0.354 119.003 118.700 -0.085 0.000 2.187 13 N HA -0.224 4.516 4.740 -0.000 0.000 0.194 13 N C 0.565 176.016 175.510 -0.098 0.000 1.002 13 N CA 1.568 54.530 53.050 -0.148 0.000 0.882 13 N CB -0.096 38.292 38.487 -0.164 0.000 1.003 13 N HN 0.242 nan 8.380 nan 0.000 0.443 14 R N -0.616 119.850 120.500 -0.055 0.000 2.858 14 R HA 0.045 4.385 4.340 -0.000 0.000 0.228 14 R C 0.615 176.905 176.300 -0.017 0.000 1.471 14 R CA 0.708 56.787 56.100 -0.034 0.000 1.342 14 R CB -0.333 29.953 30.300 -0.024 0.000 1.152 14 R HN 0.447 nan 8.270 nan 0.000 0.521 15 S N -2.637 113.057 115.700 -0.009 0.000 2.221 15 S HA -0.045 4.425 4.470 -0.000 0.000 0.264 15 S C -0.014 174.622 174.600 0.058 0.000 0.971 15 S CA -0.603 57.606 58.200 0.017 0.000 1.397 15 S CB 0.139 63.355 63.200 0.026 0.000 1.050 15 S HN 0.506 nan 8.310 nan 0.000 0.507 16 H N -0.585 118.422 119.070 -0.104 0.000 3.224 16 H HA 0.504 5.060 4.556 -0.000 0.000 0.331 16 H C -0.705 174.456 175.328 -0.279 0.000 1.002 16 H CA -0.065 55.900 56.048 -0.139 0.000 1.473 16 H CB 1.072 30.783 29.762 -0.086 0.000 1.830 16 H HN 0.665 nan 8.280 nan 0.000 0.485 17 G N 4.583 113.215 108.800 -0.279 0.000 3.853 17 G HA2 0.055 4.015 3.960 -0.000 0.000 0.236 17 G HA3 0.055 4.015 3.960 -0.000 0.000 0.236 17 G C 0.188 174.317 174.900 -1.286 0.000 3.905 17 G CA 0.040 44.492 45.100 -1.081 0.000 0.533 17 G HN 0.690 nan 8.290 nan 0.000 0.246 18 F N -0.700 119.300 119.950 0.082 0.000 2.595 18 F HA -0.485 4.042 4.527 0.000 0.000 0.649 18 F C 2.379 178.205 175.800 0.042 0.000 0.488 18 F CA 2.661 60.694 58.000 0.055 0.000 0.669 18 F CB -1.068 37.951 39.000 0.031 0.000 1.591 18 F HN 0.587 nan 8.300 nan 0.000 0.257 19 R N 2.393 122.958 120.500 0.107 0.000 2.092 19 R HA 0.295 4.635 4.340 -0.000 0.000 0.231 19 R C 1.920 178.232 176.300 0.020 0.000 1.119 19 R CA 1.563 57.707 56.100 0.074 0.000 0.970 19 R CB -1.323 29.012 30.300 0.058 0.000 0.864 19 R HN 0.568 nan 8.270 nan 0.000 0.440 20 A N 0.686 123.487 122.820 -0.033 0.000 2.014 20 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 20 A C 1.775 179.363 177.584 0.006 0.000 1.163 20 A CA 0.772 52.797 52.037 -0.021 0.000 0.652 20 A CB -0.168 18.809 19.000 -0.039 0.000 0.808 20 A HN 0.183 nan 8.150 nan 0.000 0.449 21 R N -1.090 119.427 120.500 0.028 0.000 2.043 21 R HA 0.070 4.410 4.340 -0.000 0.000 0.221 21 R C 2.150 178.481 176.300 0.050 0.000 1.196 21 R CA 1.091 57.218 56.100 0.046 0.000 0.949 21 R CB -1.275 29.079 30.300 0.089 0.000 0.838 21 R HN 0.535 nan 8.270 nan 0.000 0.446 22 M N 1.466 121.113 119.600 0.079 0.000 2.327 22 M HA -0.170 4.310 4.480 -0.000 0.000 0.258 22 M C 1.670 177.997 176.300 0.045 0.000 1.079 22 M CA 2.000 57.340 55.300 0.067 0.000 1.056 22 M CB -0.465 32.188 32.600 0.088 0.000 1.387 22 M HN 0.170 nan 8.290 nan 0.000 0.423 23 A N -0.358 122.485 122.820 0.038 0.000 1.855 23 A HA 0.003 4.323 4.320 -0.000 0.000 0.213 23 A C 1.246 178.841 177.584 0.018 0.000 1.195 23 A CA 1.330 53.382 52.037 0.026 0.000 0.610 23 A CB -1.023 17.990 19.000 0.020 0.000 0.837 23 A HN 0.505 nan 8.150 nan 0.000 0.444 24 T N 1.218 115.780 114.554 0.015 0.000 2.940 24 T HA 0.212 4.562 4.350 -0.000 0.000 0.309 24 T C 1.020 175.726 174.700 0.010 0.000 1.056 24 T CA 0.104 62.209 62.100 0.008 0.000 1.137 24 T CB 1.037 69.907 68.868 0.002 0.000 0.976 24 T HN 0.279 nan 8.240 nan 0.000 0.547 25 K N 3.048 123.452 120.400 0.007 0.000 1.970 25 K HA -0.177 4.143 4.320 -0.000 0.000 0.225 25 K C 2.120 178.724 176.600 0.006 0.000 1.045 25 K CA 2.141 58.432 56.287 0.007 0.000 1.002 25 K CB -0.701 31.801 32.500 0.004 0.000 0.743 25 K HN 0.791 nan 8.250 nan 0.000 0.445 26 N N -0.063 118.639 118.700 0.002 0.000 2.443 26 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 26 N C 1.692 177.203 175.510 0.001 0.000 1.037 26 N CA 1.384 54.434 53.050 0.001 0.000 0.896 26 N CB -0.725 37.760 38.487 -0.004 0.000 0.959 26 N HN 0.256 nan 8.380 nan 0.000 0.442 27 G N 0.623 109.424 108.800 0.002 0.000 2.475 27 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 27 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 27 G C 1.665 176.574 174.900 0.015 0.000 1.125 27 G CA 0.401 45.503 45.100 0.002 0.000 0.755 27 G HN 0.246 nan 8.290 nan 0.000 0.565 28 R N 0.129 120.642 120.500 0.021 0.000 2.148 28 R HA -0.038 4.302 4.340 -0.000 0.000 0.227 28 R C 2.733 179.048 176.300 0.026 0.000 1.103 28 R CA 1.262 57.381 56.100 0.031 0.000 0.983 28 R CB -0.274 30.042 30.300 0.027 0.000 0.874 28 R HN 0.565 nan 8.270 nan 0.000 0.451 29 Q N -0.306 119.503 119.800 0.015 0.000 2.124 29 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 29 Q C 2.098 178.103 176.000 0.009 0.000 0.977 29 Q CA 1.337 57.146 55.803 0.010 0.000 0.850 29 Q CB -0.066 28.674 28.738 0.004 0.000 0.901 29 Q HN 0.111 nan 8.270 nan 0.000 0.429 30 V N 0.952 120.868 119.914 0.003 0.000 2.439 30 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 30 V C 1.972 178.076 176.094 0.017 0.000 1.074 30 V CA 1.487 63.782 62.300 -0.008 0.000 1.076 30 V CB -0.410 31.391 31.823 -0.036 0.000 0.664 30 V HN 0.273 nan 8.190 nan 0.000 0.461 31 L N -0.229 121.018 121.223 0.040 0.000 2.209 31 L HA 0.138 4.478 4.340 -0.000 0.000 0.207 31 L C 2.497 179.392 176.870 0.042 0.000 1.094 31 L CA 1.852 56.730 54.840 0.063 0.000 0.790 31 L CB -1.126 40.985 42.059 0.087 0.000 0.932 31 L HN 0.251 nan 8.230 nan 0.000 0.447 32 A N -0.866 121.972 122.820 0.030 0.000 1.929 32 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 32 A C 2.297 179.891 177.584 0.017 0.000 1.176 32 A CA 0.883 52.932 52.037 0.021 0.000 0.628 32 A CB -0.297 18.713 19.000 0.016 0.000 0.816 32 A HN 0.191 nan 8.150 nan 0.000 0.444 33 R N -0.092 120.416 120.500 0.014 0.000 2.152 33 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 33 R C 2.009 178.317 176.300 0.013 0.000 1.117 33 R CA 1.227 57.333 56.100 0.009 0.000 0.981 33 R CB -0.417 29.884 30.300 0.002 0.000 0.870 33 R HN 0.605 nan 8.270 nan 0.000 0.451 34 R N -0.546 119.966 120.500 0.021 0.000 2.040 34 R HA 0.149 4.489 4.340 -0.000 0.000 0.209 34 R C 2.270 178.586 176.300 0.026 0.000 1.281 34 R CA 0.028 56.145 56.100 0.027 0.000 1.064 34 R CB -0.295 30.031 30.300 0.042 0.000 0.950 34 R HN -0.058 nan 8.270 nan 0.000 0.462 35 R N 1.475 121.994 120.500 0.031 0.000 2.096 35 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 35 R C 2.282 178.592 176.300 0.017 0.000 1.134 35 R CA 2.207 58.322 56.100 0.024 0.000 0.917 35 R CB -1.092 29.223 30.300 0.026 0.000 0.832 35 R HN 0.314 nan 8.270 nan 0.000 0.430 36 A N 1.057 123.886 122.820 0.016 0.000 1.828 36 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 36 A C 2.083 179.673 177.584 0.010 0.000 1.203 36 A CA 1.603 53.647 52.037 0.011 0.000 0.614 36 A CB -0.618 18.388 19.000 0.011 0.000 0.844 36 A HN 0.138 nan 8.150 nan 0.000 0.445 37 K N 0.014 120.420 120.400 0.010 0.000 1.965 37 K HA -0.088 4.232 4.320 -0.000 0.000 0.218 37 K C 1.466 178.071 176.600 0.008 0.000 1.048 37 K CA 1.588 57.880 56.287 0.008 0.000 0.960 37 K CB -1.317 31.187 32.500 0.007 0.000 0.732 37 K HN 0.429 nan 8.250 nan 0.000 0.444 38 G N -0.144 108.662 108.800 0.010 0.000 2.514 38 G HA2 0.175 4.135 3.960 -0.000 0.000 0.245 38 G HA3 0.175 4.135 3.960 -0.000 0.000 0.245 38 G C -0.204 174.702 174.900 0.011 0.000 1.488 38 G CA -0.050 45.056 45.100 0.010 0.000 1.063 38 G HN 0.355 nan 8.290 nan 0.000 0.557 39 R N -0.997 119.511 120.500 0.012 0.000 2.582 39 R HA 0.456 4.796 4.340 -0.000 0.000 0.453 39 R C 0.383 176.692 176.300 0.014 0.000 0.969 39 R CA -0.032 56.074 56.100 0.011 0.000 1.113 39 R CB 0.316 30.621 30.300 0.008 0.000 1.507 39 R HN 0.597 nan 8.270 nan 0.000 0.587 40 A N 1.352 124.184 122.820 0.019 0.000 2.580 40 A HA -0.013 4.307 4.320 -0.000 0.000 0.244 40 A C 0.998 178.596 177.584 0.023 0.000 1.045 40 A CA 0.147 52.199 52.037 0.024 0.000 0.761 40 A CB 0.244 19.265 19.000 0.035 0.000 0.962 40 A HN 0.432 nan 8.150 nan 0.000 0.512 41 R N 0.300 120.811 120.500 0.019 0.000 2.103 41 R HA -0.056 4.284 4.340 -0.000 0.000 0.242 41 R C -0.392 175.919 176.300 0.018 0.000 1.142 41 R CA 1.278 57.387 56.100 0.015 0.000 0.960 41 R CB -0.257 30.050 30.300 0.013 0.000 0.858 41 R HN 0.570 nan 8.270 nan 0.000 0.439 42 L N -0.082 121.159 121.223 0.031 0.000 2.982 42 L HA 0.095 4.435 4.340 -0.000 0.000 0.262 42 L C -1.558 175.353 176.870 0.069 0.000 0.932 42 L CA -0.008 54.858 54.840 0.043 0.000 1.058 42 L CB 2.029 44.105 42.059 0.028 0.000 1.665 42 L HN 0.125 nan 8.230 nan 0.000 0.499 43 T N 1.926 116.543 114.554 0.105 0.000 3.135 43 T HA 0.723 5.072 4.350 -0.000 0.000 0.357 43 T C -0.911 173.928 174.700 0.231 0.000 1.112 43 T CA -0.200 61.983 62.100 0.138 0.000 1.290 43 T CB 0.506 69.447 68.868 0.122 0.000 1.018 43 T HN 1.298 nan 8.240 nan 0.000 0.527 44 V N -1.396 118.622 119.914 0.173 0.000 3.099 44 V HA 0.745 4.865 4.120 -0.000 0.000 0.249 44 V C -0.534 175.473 176.094 -0.144 0.000 1.451 44 V CA -0.679 61.651 62.300 0.050 0.000 0.923 44 V CB 0.111 32.200 31.823 0.444 0.000 1.099 44 V HN 0.882 nan 8.190 nan 0.000 0.486 45 S N 1.969 117.322 115.700 -0.579 0.000 2.682 45 S HA 0.561 5.031 4.470 -0.000 0.000 0.280 45 S C -0.777 173.629 174.600 -0.324 0.000 1.207 45 S CA -0.430 57.570 58.200 -0.333 0.000 0.987 45 S CB 1.019 64.181 63.200 -0.063 0.000 1.263 45 S HN 1.286 nan 8.310 nan 0.000 0.494 46 K N 0.000 120.315 120.400 -0.142 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 46 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543