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 3pyv_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRK 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 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 2.797 123.203 120.400 0.010 0.000 2.401 2 K HA 0.021 4.341 4.320 -0.000 0.000 0.267 2 K C 0.176 176.789 176.600 0.022 0.000 1.140 2 K CA 0.541 56.834 56.287 0.010 0.000 1.199 2 K CB 0.001 32.503 32.500 0.003 0.000 0.822 2 K HN 0.387 nan 8.250 nan 0.000 0.488 3 R N 0.707 121.227 120.500 0.034 0.000 2.696 3 R HA 0.171 4.510 4.340 -0.000 0.000 0.218 3 R C 1.707 178.046 176.300 0.065 0.000 1.202 3 R CA 0.425 56.557 56.100 0.054 0.000 1.043 3 R CB -0.519 29.826 30.300 0.075 0.000 1.292 3 R HN 0.754 nan 8.270 nan 0.000 0.521 4 T N -2.911 111.708 114.554 0.109 0.000 2.990 4 T HA 0.079 4.429 4.350 -0.000 0.000 0.249 4 T C 0.260 175.078 174.700 0.196 0.000 1.039 4 T CA -0.317 61.856 62.100 0.122 0.000 1.036 4 T CB 0.229 69.169 68.868 0.119 0.000 0.994 4 T HN 0.497 nan 8.240 nan 0.000 0.489 5 W N 3.304 124.613 121.300 0.013 0.000 2.311 5 W HA 0.438 5.098 4.660 0.000 0.000 0.317 5 W C -1.221 175.308 176.519 0.017 0.000 1.065 5 W CA -0.757 56.598 57.345 0.017 0.000 1.364 5 W CB 0.764 30.234 29.460 0.016 0.000 1.233 5 W HN 0.149 nan 8.180 nan 0.000 0.409 6 Q N 6.668 126.081 119.800 -0.645 0.000 2.644 6 Q HA 0.259 4.599 4.340 -0.000 0.000 0.245 6 Q C -2.099 173.424 176.000 -0.796 0.000 1.064 6 Q CA -1.664 53.807 55.803 -0.554 0.000 0.860 6 Q CB 0.889 29.459 28.738 -0.280 0.000 1.145 6 Q HN 0.347 nan 8.270 nan 0.000 0.515 7 P HA 0.133 nan 4.420 nan 0.000 0.269 7 P C -0.412 176.668 177.300 -0.366 0.000 1.215 7 P CA -0.043 62.581 63.100 -0.792 0.000 0.780 7 P CB 0.651 32.170 31.700 -0.302 0.000 0.898 8 N N 0.091 118.642 118.700 -0.248 0.000 2.635 8 N HA 0.196 4.935 4.740 -0.000 0.000 0.260 8 N C 0.167 175.639 175.510 -0.063 0.000 1.078 8 N CA -0.769 52.203 53.050 -0.130 0.000 1.012 8 N CB 1.124 39.529 38.487 -0.137 0.000 1.677 8 N HN -0.019 nan 8.380 nan 0.000 0.514 9 R N 1.523 122.011 120.500 -0.020 0.000 2.090 9 R HA 0.111 4.451 4.340 -0.000 0.000 0.219 9 R C 2.210 178.519 176.300 0.014 0.000 1.100 9 R CA 0.798 56.909 56.100 0.019 0.000 0.991 9 R CB -0.211 30.108 30.300 0.030 0.000 0.893 9 R HN 0.604 nan 8.270 nan 0.000 0.443 10 R N 1.659 122.156 120.500 -0.004 0.000 2.112 10 R HA -0.266 4.074 4.340 -0.000 0.000 0.242 10 R C 1.989 178.281 176.300 -0.013 0.000 1.137 10 R CA 2.225 58.322 56.100 -0.006 0.000 0.944 10 R CB -0.159 30.133 30.300 -0.014 0.000 0.857 10 R HN -0.072 nan 8.270 nan 0.000 0.435 11 K N 0.777 121.158 120.400 -0.030 0.000 2.020 11 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 11 K C 2.180 178.754 176.600 -0.045 0.000 1.050 11 K CA 2.300 58.558 56.287 -0.049 0.000 0.929 11 K CB -0.473 31.986 32.500 -0.069 0.000 0.714 11 K HN 0.276 nan 8.250 nan 0.000 0.443 12 R N -0.500 120.010 120.500 0.017 0.000 2.080 12 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 12 R C 2.148 178.481 176.300 0.053 0.000 1.137 12 R CA 1.832 57.993 56.100 0.102 0.000 0.943 12 R CB -0.577 29.851 30.300 0.214 0.000 0.846 12 R HN 0.334 nan 8.270 nan 0.000 0.431 13 A N 0.935 123.789 122.820 0.056 0.000 1.897 13 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 13 A C 1.986 179.582 177.584 0.020 0.000 1.181 13 A CA 1.402 53.473 52.037 0.057 0.000 0.620 13 A CB -0.313 18.721 19.000 0.058 0.000 0.821 13 A HN 0.329 nan 8.150 nan 0.000 0.443 14 K N -0.852 119.544 120.400 -0.007 0.000 2.103 14 K HA -0.156 4.163 4.320 -0.000 0.000 0.207 14 K C 2.272 178.839 176.600 -0.057 0.000 1.048 14 K CA 1.873 58.148 56.287 -0.020 0.000 0.930 14 K CB -0.268 32.216 32.500 -0.025 0.000 0.716 14 K HN 0.683 nan 8.250 nan 0.000 0.444 15 T N -0.874 113.597 114.554 -0.138 0.000 2.925 15 T HA -0.047 4.302 4.350 -0.000 0.000 0.245 15 T C 1.421 175.953 174.700 -0.280 0.000 1.025 15 T CA 0.424 62.370 62.100 -0.258 0.000 1.149 15 T CB -0.011 68.640 68.868 -0.362 0.000 0.866 15 T HN 0.200 nan 8.240 nan 0.000 0.437 16 H N 0.976 120.082 119.070 0.060 0.000 2.520 16 H HA 0.423 4.979 4.556 -0.000 0.000 0.284 16 H C 1.364 176.730 175.328 0.062 0.000 1.037 16 H CA -0.139 55.941 56.048 0.054 0.000 1.168 16 H CB -0.605 29.193 29.762 0.060 0.000 1.497 16 H HN 0.517 nan 8.280 nan 0.000 0.547 17 G N 0.209 109.084 108.800 0.124 0.000 2.750 17 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.250 17 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.250 17 G C 0.582 175.580 174.900 0.163 0.000 1.230 17 G CA -0.390 44.796 45.100 0.144 0.000 0.883 17 G HN 0.357 nan 8.290 nan 0.000 0.573 18 F N -0.002 119.977 119.950 0.048 0.000 2.270 18 F HA 0.074 4.601 4.527 -0.000 0.000 0.295 18 F C 2.740 178.558 175.800 0.030 0.000 1.087 18 F CA 0.744 58.768 58.000 0.040 0.000 1.365 18 F CB 0.199 39.220 39.000 0.035 0.000 1.056 18 F HN 0.201 nan 8.300 nan 0.000 0.506 19 R N 1.080 121.801 120.500 0.369 0.000 2.081 19 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 19 R C 2.395 178.741 176.300 0.076 0.000 1.131 19 R CA 1.256 57.502 56.100 0.244 0.000 0.960 19 R CB -1.615 28.783 30.300 0.163 0.000 0.856 19 R HN 0.435 nan 8.270 nan 0.000 0.436 20 A N 1.779 124.634 122.820 0.057 0.000 1.865 20 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 20 A C 2.237 179.802 177.584 -0.031 0.000 1.191 20 A CA 1.318 53.362 52.037 0.013 0.000 0.623 20 A CB -0.375 18.636 19.000 0.018 0.000 0.826 20 A HN 0.140 nan 8.150 nan 0.000 0.444 21 R N -0.988 119.473 120.500 -0.065 0.000 2.091 21 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 21 R C 2.053 178.250 176.300 -0.172 0.000 1.136 21 R CA 1.487 57.517 56.100 -0.118 0.000 0.959 21 R CB -0.626 29.574 30.300 -0.166 0.000 0.856 21 R HN 0.504 nan 8.270 nan 0.000 0.437 22 M N 0.012 119.458 119.600 -0.257 0.000 2.296 22 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 22 M C 2.128 178.373 176.300 -0.093 0.000 1.064 22 M CA 0.987 56.157 55.300 -0.217 0.000 1.109 22 M CB -0.727 31.738 32.600 -0.226 0.000 1.396 22 M HN 0.115 nan 8.290 nan 0.000 0.430 23 R N 0.259 120.723 120.500 -0.060 0.000 2.096 23 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 23 R C 0.787 177.072 176.300 -0.025 0.000 1.127 23 R CA 1.422 57.507 56.100 -0.026 0.000 0.968 23 R CB 0.067 30.360 30.300 -0.012 0.000 0.861 23 R HN 0.374 nan 8.270 nan 0.000 0.440 24 T N -1.668 112.867 114.554 -0.032 0.000 2.908 24 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 24 T C -2.146 172.537 174.700 -0.028 0.000 1.034 24 T CA -2.243 59.843 62.100 -0.023 0.000 1.010 24 T CB 2.139 70.997 68.868 -0.016 0.000 1.068 24 T HN -0.102 nan 8.240 nan 0.000 0.481 25 P HA 0.039 nan 4.420 nan 0.000 0.220 25 P C 1.598 178.886 177.300 -0.021 0.000 1.148 25 P CA 1.186 64.274 63.100 -0.020 0.000 0.803 25 P CB -0.411 31.281 31.700 -0.013 0.000 0.782 26 G N 0.744 109.533 108.800 -0.017 0.000 2.480 26 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.216 26 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.216 26 G C 1.866 176.752 174.900 -0.023 0.000 1.200 26 G CA 1.026 46.117 45.100 -0.015 0.000 0.782 26 G HN 0.384 nan 8.290 nan 0.000 0.554 27 G N -0.247 108.535 108.800 -0.031 0.000 2.484 27 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.218 27 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.218 27 G C 1.881 176.736 174.900 -0.074 0.000 1.130 27 G CA 0.485 45.557 45.100 -0.047 0.000 0.784 27 G HN 0.382 nan 8.290 nan 0.000 0.543 28 R N 0.288 120.746 120.500 -0.069 0.000 2.073 28 R HA -0.010 4.329 4.340 -0.000 0.000 0.234 28 R C 2.422 178.689 176.300 -0.055 0.000 1.134 28 R CA 1.040 57.094 56.100 -0.078 0.000 0.952 28 R CB -0.140 30.125 30.300 -0.058 0.000 0.850 28 R HN 0.156 nan 8.270 nan 0.000 0.433 29 K N 0.471 120.849 120.400 -0.036 0.000 2.148 29 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 29 K C 2.132 178.717 176.600 -0.024 0.000 1.050 29 K CA 0.752 57.024 56.287 -0.025 0.000 0.942 29 K CB -0.252 32.238 32.500 -0.017 0.000 0.724 29 K HN 0.051 nan 8.250 nan 0.000 0.446 30 V N 1.798 121.695 119.914 -0.029 0.000 2.233 30 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 30 V C 2.393 178.471 176.094 -0.026 0.000 1.050 30 V CA 1.427 63.712 62.300 -0.025 0.000 1.010 30 V CB -0.434 31.375 31.823 -0.023 0.000 0.637 30 V HN 0.130 nan 8.190 nan 0.000 0.444 31 L N -0.091 121.102 121.223 -0.050 0.000 2.051 31 L HA -0.246 4.094 4.340 -0.000 0.000 0.214 31 L C 2.372 179.234 176.870 -0.013 0.000 1.076 31 L CA 1.950 56.762 54.840 -0.048 0.000 0.758 31 L CB -1.290 40.696 42.059 -0.122 0.000 0.890 31 L HN 0.356 nan 8.230 nan 0.000 0.433 32 K N -0.919 119.470 120.400 -0.018 0.000 2.032 32 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 32 K C 2.252 178.855 176.600 0.005 0.000 1.048 32 K CA 1.462 57.747 56.287 -0.003 0.000 0.927 32 K CB 0.022 32.518 32.500 -0.007 0.000 0.712 32 K HN 0.239 nan 8.250 nan 0.000 0.441 33 R N -0.093 120.407 120.500 -0.000 0.000 2.062 33 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 33 R C 2.325 178.630 176.300 0.010 0.000 1.136 33 R CA 0.894 56.995 56.100 0.002 0.000 0.948 33 R CB -0.202 30.095 30.300 -0.004 0.000 0.845 33 R HN 0.038 nan 8.270 nan 0.000 0.430 34 R N 0.817 121.323 120.500 0.010 0.000 2.133 34 R HA -0.184 4.156 4.340 -0.000 0.000 0.245 34 R C 2.130 178.455 176.300 0.041 0.000 1.137 34 R CA 1.568 57.682 56.100 0.023 0.000 0.947 34 R CB -0.724 29.594 30.300 0.029 0.000 0.865 34 R HN 0.292 nan 8.270 nan 0.000 0.437 35 R N 0.387 120.914 120.500 0.045 0.000 2.066 35 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 35 R C 2.307 178.637 176.300 0.050 0.000 1.131 35 R CA 1.491 57.626 56.100 0.059 0.000 0.955 35 R CB -0.210 30.124 30.300 0.056 0.000 0.851 35 R HN 0.397 nan 8.270 nan 0.000 0.432 36 Q N 0.703 120.524 119.800 0.034 0.000 2.364 36 Q HA -0.148 4.192 4.340 -0.000 0.000 0.207 36 Q C 1.756 177.772 176.000 0.027 0.000 0.970 36 Q CA 1.277 57.097 55.803 0.028 0.000 0.888 36 Q CB 0.150 28.899 28.738 0.018 0.000 0.951 36 Q HN 0.137 nan 8.270 nan 0.000 0.469 37 K N -0.723 119.693 120.400 0.026 0.000 2.186 37 K HA -0.015 4.304 4.320 -0.000 0.000 0.202 37 K C 0.650 177.272 176.600 0.035 0.000 1.052 37 K CA 1.100 57.398 56.287 0.019 0.000 0.965 37 K CB 0.162 32.663 32.500 0.003 0.000 0.746 37 K HN 0.387 nan 8.250 nan 0.000 0.457 38 G N 1.563 110.401 108.800 0.063 0.000 2.141 38 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.164 38 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.164 38 G C -0.454 174.543 174.900 0.162 0.000 1.009 38 G CA -0.450 44.718 45.100 0.114 0.000 0.677 38 G HN 0.094 nan 8.290 nan 0.000 0.508 39 R N -0.788 119.778 120.500 0.111 0.000 2.679 39 R HA 0.184 4.524 4.340 -0.000 0.000 0.268 39 R C 1.183 177.672 176.300 0.316 0.000 1.044 39 R CA -0.039 56.123 56.100 0.104 0.000 1.105 39 R CB 0.278 30.615 30.300 0.061 0.000 0.989 39 R HN 0.314 nan 8.270 nan 0.000 0.447 40 W N 1.666 122.971 121.300 0.008 0.000 2.444 40 W HA 0.056 4.716 4.660 -0.000 0.000 0.308 40 W C 0.730 177.259 176.519 0.018 0.000 1.183 40 W CA 0.358 57.709 57.345 0.011 0.000 1.340 40 W CB -0.442 29.021 29.460 0.005 0.000 1.138 40 W HN 0.266 nan 8.180 nan 0.000 0.510 41 R N 1.702 122.360 120.500 0.262 0.000 2.248 41 R HA 0.109 4.449 4.340 -0.000 0.000 0.328 41 R C 1.363 177.740 176.300 0.128 0.000 1.067 41 R CA -0.124 56.071 56.100 0.158 0.000 0.924 41 R CB 0.472 30.841 30.300 0.116 0.000 1.013 41 R HN -0.043 nan 8.270 nan 0.000 0.454 42 L N 1.719 123.023 121.223 0.136 0.000 2.376 42 L HA 0.002 4.342 4.340 -0.000 0.000 0.219 42 L C 0.537 177.477 176.870 0.117 0.000 1.133 42 L CA 1.281 56.198 54.840 0.129 0.000 0.816 42 L CB -0.499 41.667 42.059 0.177 0.000 0.933 42 L HN 0.785 nan 8.230 nan 0.000 0.449 43 T N -4.038 110.591 114.554 0.125 0.000 2.885 43 T HA 0.443 4.793 4.350 -0.000 0.000 0.322 43 T C -2.821 171.942 174.700 0.104 0.000 1.387 43 T CA -1.468 60.702 62.100 0.117 0.000 1.041 43 T CB 1.557 70.529 68.868 0.173 0.000 1.287 43 T HN -0.294 nan 8.240 nan 0.000 0.491 44 P HA 0.403 nan 4.420 nan 0.000 0.264 44 P C -0.480 176.882 177.300 0.104 0.000 1.179 44 P CA -0.108 63.043 63.100 0.085 0.000 0.763 44 P CB 0.048 31.819 31.700 0.117 0.000 0.806 45 A N 2.225 125.098 122.820 0.088 0.000 2.282 45 A HA 0.659 4.979 4.320 -0.000 0.000 0.319 45 A C -0.699 176.939 177.584 0.091 0.000 1.121 45 A CA -0.434 51.652 52.037 0.083 0.000 0.836 45 A CB 0.861 19.902 19.000 0.068 0.000 1.146 45 A HN 0.356 nan 8.150 nan 0.000 0.494 46 V N 0.958 120.919 119.914 0.079 0.000 2.559 46 V HA 0.346 4.466 4.120 -0.000 0.000 0.289 46 V C 0.298 176.427 176.094 0.059 0.000 1.036 46 V CA -0.742 61.606 62.300 0.080 0.000 0.887 46 V CB 1.139 33.016 31.823 0.090 0.000 1.022 46 V HN 0.866 nan 8.190 nan 0.000 0.442 47 R N 2.104 122.638 120.500 0.056 0.000 2.845 47 R HA 0.239 4.579 4.340 -0.000 0.000 0.220 47 R C 0.092 176.412 176.300 0.034 0.000 1.528 47 R CA 0.286 56.411 56.100 0.042 0.000 1.374 47 R CB -0.405 29.920 30.300 0.042 0.000 1.104 47 R HN 0.720 nan 8.270 nan 0.000 0.510 48 K N 0.000 120.420 120.400 0.033 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.302 56.287 0.024 0.000 0.838 48 K CB 0.000 32.514 32.500 0.023 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543