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 3e1b_1_V 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 2.139 122.548 120.400 0.015 0.000 2.640 2 K HA -0.035 4.285 4.320 0.000 0.000 0.193 2 K C 0.162 176.778 176.600 0.026 0.000 1.036 2 K CA 0.410 56.708 56.287 0.019 0.000 0.962 2 K CB -0.407 32.103 32.500 0.017 0.000 0.791 2 K HN 0.303 nan 8.250 nan 0.000 0.491 3 R N 0.906 121.424 120.500 0.028 0.000 4.211 3 R HA -0.275 4.065 4.340 0.000 0.000 0.105 3 R C -0.686 175.643 176.300 0.049 0.000 0.348 3 R CA 1.312 57.434 56.100 0.037 0.000 0.774 3 R CB -0.378 29.936 30.300 0.024 0.000 1.120 3 R HN 0.355 nan 8.270 nan 0.000 0.212 4 T N 2.066 116.668 114.554 0.081 0.000 3.870 4 T HA -0.073 4.277 4.350 0.000 0.000 0.278 4 T C 0.915 175.704 174.700 0.148 0.000 0.880 4 T CA 0.178 62.342 62.100 0.107 0.000 1.182 4 T CB -0.689 68.254 68.868 0.125 0.000 1.010 4 T HN 0.417 nan 8.240 nan 0.000 0.424 5 F N 2.697 122.642 119.950 -0.008 0.000 2.408 5 F HA 0.124 4.650 4.527 -0.000 0.000 0.300 5 F C 1.172 176.957 175.800 -0.026 0.000 1.090 5 F CA 0.429 58.420 58.000 -0.015 0.000 1.427 5 F CB -0.255 38.738 39.000 -0.012 0.000 1.070 5 F HN 0.224 nan 8.300 nan 0.000 0.549 6 Q N 1.833 121.653 119.800 0.032 0.000 2.479 6 Q HA 0.032 4.372 4.340 0.000 0.000 0.267 6 Q C -1.771 174.168 176.000 -0.103 0.000 1.071 6 Q CA -1.353 54.444 55.803 -0.009 0.000 0.935 6 Q CB -0.467 28.279 28.738 0.013 0.000 1.295 6 Q HN 0.143 nan 8.270 nan 0.000 0.476 7 P HA 0.224 nan 4.420 nan 0.000 0.286 7 P C -1.152 176.114 177.300 -0.056 0.000 1.261 7 P CA -0.357 62.688 63.100 -0.092 0.000 0.821 7 P CB 1.730 33.393 31.700 -0.062 0.000 1.013 8 S N 0.450 116.116 115.700 -0.057 0.000 2.567 8 S HA 0.234 4.704 4.470 0.000 0.000 0.270 8 S C -0.087 174.501 174.600 -0.019 0.000 1.152 8 S CA -0.530 57.653 58.200 -0.029 0.000 0.835 8 S CB 1.477 64.663 63.200 -0.024 0.000 1.115 8 S HN 0.197 nan 8.310 nan 0.000 0.459 9 V N 4.135 124.049 119.914 0.001 0.000 2.795 9 V HA 0.211 4.332 4.120 0.000 0.000 0.243 9 V C 1.809 177.917 176.094 0.024 0.000 1.069 9 V CA 1.530 63.841 62.300 0.019 0.000 1.089 9 V CB -0.239 31.598 31.823 0.023 0.000 0.756 9 V HN 0.778 nan 8.190 nan 0.000 0.471 10 L N -2.055 119.177 121.223 0.016 0.000 2.341 10 L HA 0.190 4.530 4.340 0.000 0.000 0.214 10 L C 2.211 179.093 176.870 0.020 0.000 1.115 10 L CA 1.140 55.990 54.840 0.018 0.000 0.820 10 L CB -0.713 41.354 42.059 0.013 0.000 0.944 10 L HN 0.024 nan 8.230 nan 0.000 0.452 11 K N 1.197 121.609 120.400 0.021 0.000 2.362 11 K HA -0.029 4.291 4.320 0.000 0.000 0.200 11 K C 2.099 178.737 176.600 0.063 0.000 1.046 11 K CA 0.874 57.181 56.287 0.032 0.000 0.952 11 K CB -0.196 32.321 32.500 0.027 0.000 0.753 11 K HN 0.503 nan 8.250 nan 0.000 0.466 12 R N 0.616 121.158 120.500 0.070 0.000 2.091 12 R HA -0.136 4.204 4.340 0.000 0.000 0.238 12 R C 2.021 178.341 176.300 0.034 0.000 1.136 12 R CA 1.477 57.637 56.100 0.100 0.000 0.959 12 R CB -0.385 29.960 30.300 0.075 0.000 0.856 12 R HN 0.153 nan 8.270 nan 0.000 0.437 13 N N 1.151 119.861 118.700 0.016 0.000 2.094 13 N HA -0.182 4.558 4.740 0.000 0.000 0.191 13 N C 1.274 176.765 175.510 -0.033 0.000 1.023 13 N CA 1.551 54.600 53.050 -0.002 0.000 0.857 13 N CB 0.022 38.513 38.487 0.007 0.000 1.013 13 N HN 0.147 nan 8.380 nan 0.000 0.426 14 R N -0.994 119.481 120.500 -0.042 0.000 2.310 14 R HA 0.164 4.504 4.340 0.000 0.000 0.202 14 R C 0.990 177.219 176.300 -0.118 0.000 0.933 14 R CA 0.262 56.324 56.100 -0.063 0.000 1.054 14 R CB 0.296 30.569 30.300 -0.045 0.000 0.985 14 R HN 0.153 nan 8.270 nan 0.000 0.489 15 S N -1.104 114.487 115.700 -0.183 0.000 4.403 15 S HA 0.058 4.528 4.470 0.000 0.000 0.183 15 S C 0.943 175.240 174.600 -0.506 0.000 1.070 15 S CA -0.443 57.531 58.200 -0.376 0.000 1.145 15 S CB 0.134 63.016 63.200 -0.529 0.000 1.585 15 S HN 0.312 nan 8.310 nan 0.000 0.634 16 H N 1.534 120.497 119.070 -0.179 0.000 2.526 16 H HA 0.285 4.841 4.556 -0.000 0.000 0.274 16 H C 1.035 176.113 175.328 -0.416 0.000 0.999 16 H CA 0.421 56.283 56.048 -0.311 0.000 1.157 16 H CB -0.719 28.884 29.762 -0.265 0.000 1.407 16 H HN 0.429 nan 8.280 nan 0.000 0.568 17 G N 0.737 109.430 108.800 -0.178 0.000 2.305 17 G HA2 -0.016 3.944 3.960 0.000 0.000 0.281 17 G HA3 -0.016 3.944 3.960 0.000 0.000 0.281 17 G C 0.449 175.274 174.900 -0.125 0.000 1.085 17 G CA -0.321 44.718 45.100 -0.101 0.000 1.211 17 G HN 0.115 nan 8.290 nan 0.000 0.421 18 F N 1.611 121.573 119.950 0.020 0.000 2.063 18 F HA -0.188 4.340 4.527 0.000 0.000 0.298 18 F C 2.857 178.659 175.800 0.005 0.000 1.109 18 F CA 1.855 59.863 58.000 0.013 0.000 1.212 18 F CB -0.117 38.891 39.000 0.012 0.000 0.973 18 F HN 0.394 nan 8.300 nan 0.000 0.480 19 R N -0.339 120.266 120.500 0.175 0.000 2.115 19 R HA -0.018 4.322 4.340 0.000 0.000 0.226 19 R C 2.397 178.723 176.300 0.044 0.000 1.100 19 R CA 0.827 56.982 56.100 0.092 0.000 0.980 19 R CB -0.633 29.710 30.300 0.072 0.000 0.875 19 R HN 0.294 nan 8.270 nan 0.000 0.445 20 A N 1.316 124.149 122.820 0.022 0.000 1.940 20 A HA -0.184 4.136 4.320 0.000 0.000 0.219 20 A C 1.952 179.522 177.584 -0.023 0.000 1.176 20 A CA 1.240 53.271 52.037 -0.010 0.000 0.631 20 A CB -0.340 18.642 19.000 -0.030 0.000 0.814 20 A HN 0.222 nan 8.150 nan 0.000 0.446 21 R N -1.077 119.404 120.500 -0.032 0.000 2.285 21 R HA 0.085 4.425 4.340 0.000 0.000 0.213 21 R C 1.741 178.044 176.300 0.005 0.000 1.068 21 R CA 1.085 57.166 56.100 -0.031 0.000 1.004 21 R CB -0.219 30.043 30.300 -0.063 0.000 0.873 21 R HN 0.564 nan 8.270 nan 0.000 0.467 22 M N -1.172 118.443 119.600 0.024 0.000 2.501 22 M HA 0.107 4.587 4.480 0.000 0.000 0.261 22 M C 2.116 178.423 176.300 0.013 0.000 1.129 22 M CA 0.564 55.879 55.300 0.025 0.000 1.126 22 M CB 0.264 32.886 32.600 0.037 0.000 1.359 22 M HN 0.169 nan 8.290 nan 0.000 0.471 23 A N 0.517 123.341 122.820 0.007 0.000 1.878 23 A HA -0.009 4.311 4.320 0.000 0.000 0.213 23 A C 1.399 178.980 177.584 -0.005 0.000 1.192 23 A CA 1.214 53.252 52.037 0.002 0.000 0.619 23 A CB -0.930 18.070 19.000 0.000 0.000 0.837 23 A HN 0.479 nan 8.150 nan 0.000 0.446 24 T N -1.929 112.618 114.554 -0.012 0.000 2.916 24 T HA 0.244 4.594 4.350 0.000 0.000 0.303 24 T C 0.625 175.318 174.700 -0.011 0.000 1.025 24 T CA 0.184 62.274 62.100 -0.016 0.000 1.142 24 T CB 1.368 70.220 68.868 -0.027 0.000 0.947 24 T HN 0.344 nan 8.240 nan 0.000 0.544 25 K N 2.107 122.501 120.400 -0.010 0.000 2.097 25 K HA -0.131 4.189 4.320 0.000 0.000 0.205 25 K C 2.233 178.827 176.600 -0.010 0.000 1.050 25 K CA 0.764 57.046 56.287 -0.007 0.000 0.938 25 K CB -0.133 32.363 32.500 -0.006 0.000 0.718 25 K HN 0.620 nan 8.250 nan 0.000 0.442 26 N N 0.309 119.000 118.700 -0.015 0.000 2.103 26 N HA -0.235 4.505 4.740 0.000 0.000 0.200 26 N C 1.778 177.276 175.510 -0.020 0.000 1.016 26 N CA 2.113 55.151 53.050 -0.019 0.000 0.890 26 N CB -0.598 37.873 38.487 -0.026 0.000 1.075 26 N HN 0.383 nan 8.380 nan 0.000 0.506 27 G N 1.069 109.855 108.800 -0.025 0.000 2.414 27 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 27 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 27 G C 1.553 176.449 174.900 -0.006 0.000 1.188 27 G CA 0.999 46.085 45.100 -0.024 0.000 0.783 27 G HN 0.377 nan 8.290 nan 0.000 0.537 28 R N 0.037 120.537 120.500 -0.001 0.000 2.133 28 R HA -0.252 4.088 4.340 0.000 0.000 0.245 28 R C 2.606 178.912 176.300 0.010 0.000 1.137 28 R CA 2.347 58.452 56.100 0.008 0.000 0.947 28 R CB -0.438 29.866 30.300 0.006 0.000 0.865 28 R HN 0.337 nan 8.270 nan 0.000 0.437 29 Q N -0.172 119.631 119.800 0.005 0.000 2.096 29 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 29 Q C 2.132 178.137 176.000 0.009 0.000 0.982 29 Q CA 2.180 57.986 55.803 0.006 0.000 0.850 29 Q CB -0.081 28.659 28.738 0.002 0.000 0.901 29 Q HN 0.289 nan 8.270 nan 0.000 0.422 30 V N 0.010 119.928 119.914 0.007 0.000 2.307 30 V HA -0.225 3.895 4.120 0.000 0.000 0.245 30 V C 2.122 178.228 176.094 0.020 0.000 1.045 30 V CA 1.140 63.446 62.300 0.010 0.000 1.024 30 V CB -0.655 31.170 31.823 0.003 0.000 0.651 30 V HN 0.339 nan 8.190 nan 0.000 0.449 31 L N 0.484 121.723 121.223 0.027 0.000 1.978 31 L HA -0.273 4.067 4.340 0.000 0.000 0.218 31 L C 2.800 179.691 176.870 0.035 0.000 1.075 31 L CA 2.817 57.683 54.840 0.043 0.000 0.767 31 L CB -1.689 40.402 42.059 0.053 0.000 0.890 31 L HN 0.420 nan 8.230 nan 0.000 0.434 32 A N -0.537 122.299 122.820 0.026 0.000 1.883 32 A HA -0.266 4.054 4.320 0.000 0.000 0.217 32 A C 2.491 180.086 177.584 0.018 0.000 1.186 32 A CA 1.903 53.952 52.037 0.021 0.000 0.624 32 A CB -0.647 18.362 19.000 0.016 0.000 0.822 32 A HN 0.391 nan 8.150 nan 0.000 0.444 33 R N -0.814 119.696 120.500 0.017 0.000 2.103 33 R HA -0.240 4.100 4.340 0.000 0.000 0.234 33 R C 2.347 178.658 176.300 0.019 0.000 1.132 33 R CA 2.182 58.291 56.100 0.015 0.000 0.925 33 R CB -0.317 29.991 30.300 0.013 0.000 0.842 33 R HN 0.355 nan 8.270 nan 0.000 0.430 34 R N 0.682 121.197 120.500 0.024 0.000 2.200 34 R HA -0.142 4.198 4.340 0.000 0.000 0.234 34 R C 1.760 178.077 176.300 0.030 0.000 1.127 34 R CA 2.244 58.362 56.100 0.029 0.000 0.989 34 R CB -0.143 30.179 30.300 0.038 0.000 0.869 34 R HN 0.576 nan 8.270 nan 0.000 0.459 35 R N -3.754 116.762 120.500 0.028 0.000 2.599 35 R HA 0.345 4.685 4.340 0.000 0.000 0.248 35 R C 1.299 177.609 176.300 0.017 0.000 0.970 35 R CA 0.499 56.613 56.100 0.023 0.000 1.188 35 R CB -0.459 29.857 30.300 0.027 0.000 1.736 35 R HN 0.039 nan 8.270 nan 0.000 0.504 36 A N 1.608 124.438 122.820 0.017 0.000 1.871 36 A HA 0.100 4.420 4.320 0.000 0.000 0.211 36 A C 1.969 179.559 177.584 0.011 0.000 1.207 36 A CA 1.134 53.179 52.037 0.013 0.000 0.620 36 A CB -0.146 18.862 19.000 0.014 0.000 0.860 36 A HN 0.132 nan 8.150 nan 0.000 0.450 37 K N 0.093 120.500 120.400 0.011 0.000 2.098 37 K HA 0.069 4.389 4.320 0.000 0.000 0.203 37 K C 1.334 177.939 176.600 0.010 0.000 1.051 37 K CA 1.117 57.409 56.287 0.009 0.000 0.957 37 K CB -0.573 31.933 32.500 0.009 0.000 0.738 37 K HN 0.303 nan 8.250 nan 0.000 0.447 38 G N 0.414 109.222 108.800 0.012 0.000 3.574 38 G HA2 0.088 4.048 3.960 0.000 0.000 0.262 38 G HA3 0.088 4.048 3.960 0.000 0.000 0.262 38 G C 0.125 175.032 174.900 0.012 0.000 1.231 38 G CA 0.204 45.311 45.100 0.012 0.000 1.608 38 G HN 0.337 nan 8.290 nan 0.000 0.628 39 R N -1.998 118.508 120.500 0.010 0.000 3.997 39 R HA -0.257 4.083 4.340 0.000 0.000 0.431 39 R C 0.719 177.024 176.300 0.009 0.000 1.066 39 R CA 1.946 58.051 56.100 0.008 0.000 1.382 39 R CB -1.788 28.517 30.300 0.008 0.000 1.978 39 R HN 0.926 nan 8.270 nan 0.000 0.550 40 A N -0.459 122.368 122.820 0.011 0.000 2.468 40 A HA 0.892 5.212 4.320 0.000 0.000 0.277 40 A C -0.390 177.200 177.584 0.011 0.000 1.203 40 A CA -0.181 51.864 52.037 0.012 0.000 0.932 40 A CB 1.053 20.063 19.000 0.017 0.000 1.438 40 A HN 0.256 nan 8.150 nan 0.000 0.468 41 R N -1.532 118.975 120.500 0.012 0.000 2.836 41 R HA 0.661 5.001 4.340 0.000 0.000 0.269 41 R C -0.300 176.008 176.300 0.015 0.000 1.010 41 R CA -0.639 55.465 56.100 0.007 0.000 0.930 41 R CB 1.601 31.900 30.300 -0.001 0.000 1.218 41 R HN 0.637 nan 8.270 nan 0.000 0.473 42 L N -0.529 120.697 121.223 0.005 0.000 2.638 42 L HA 0.061 4.401 4.340 0.000 0.000 0.195 42 L C 1.124 177.971 176.870 -0.039 0.000 1.065 42 L CA 0.784 55.630 54.840 0.010 0.000 0.859 42 L CB 0.157 42.243 42.059 0.044 0.000 1.269 42 L HN 1.045 nan 8.230 nan 0.000 0.484 43 T N -2.644 111.857 114.554 -0.087 0.000 8.953 43 T HA -0.292 4.058 4.350 0.000 0.000 0.377 43 T C 0.696 175.314 174.700 -0.136 0.000 1.724 43 T CA 1.060 63.096 62.100 -0.106 0.000 2.600 43 T CB -2.302 66.530 68.868 -0.060 0.000 2.851 43 T HN 0.125 nan 8.240 nan 0.000 1.242 44 V N 1.709 121.533 119.914 -0.149 0.000 3.102 44 V HA 0.383 4.503 4.120 0.000 0.000 0.371 44 V C 1.488 177.443 176.094 -0.232 0.000 1.414 44 V CA 0.947 63.173 62.300 -0.123 0.000 1.565 44 V CB -0.832 30.984 31.823 -0.012 0.000 1.273 44 V HN 0.677 nan 8.190 nan 0.000 0.478 45 S N 0.741 116.274 115.700 -0.280 0.000 2.575 45 S HA 0.136 4.606 4.470 0.000 0.000 0.215 45 S C 1.023 175.528 174.600 -0.157 0.000 0.966 45 S CA -0.134 57.867 58.200 -0.332 0.000 0.911 45 S CB -0.001 63.022 63.200 -0.295 0.000 0.780 45 S HN 0.661 nan 8.310 nan 0.000 0.514 46 K N 0.000 120.345 120.400 -0.091 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 46 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543