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 1vs6_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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 1.922 122.341 120.400 0.032 0.000 2.278 2 K HA 0.225 4.545 4.320 0.000 0.000 0.289 2 K C -0.540 176.098 176.600 0.063 0.000 1.080 2 K CA 0.100 56.412 56.287 0.042 0.000 0.934 2 K CB 0.379 32.892 32.500 0.022 0.000 1.093 2 K HN 0.239 nan 8.250 nan 0.000 0.459 3 R N 2.392 122.972 120.500 0.132 0.000 2.308 3 R HA 0.057 4.397 4.340 0.000 0.000 0.305 3 R C -0.131 176.278 176.300 0.183 0.000 1.053 3 R CA -0.301 55.939 56.100 0.235 0.000 0.957 3 R CB 1.186 31.741 30.300 0.426 0.000 1.022 3 R HN 0.631 nan 8.270 nan 0.000 0.461 4 T N 4.093 118.528 114.554 -0.199 0.000 3.728 4 T HA 0.039 4.389 4.350 0.000 0.000 0.212 4 T C -0.081 173.999 174.700 -1.034 0.000 0.931 4 T CA 0.842 62.631 62.100 -0.519 0.000 2.012 4 T CB -0.762 67.790 68.868 -0.526 0.000 1.163 4 T HN 0.456 nan 8.240 nan 0.000 0.690 5 F N 0.033 119.961 119.950 -0.036 0.000 1.958 5 F HA 0.416 4.943 4.527 0.000 0.000 0.222 5 F C 0.526 176.301 175.800 -0.042 0.000 1.284 5 F CA -0.735 57.239 58.000 -0.043 0.000 1.207 5 F CB -0.373 38.605 39.000 -0.036 0.000 2.041 5 F HN 0.190 nan 8.300 nan 0.000 0.109 6 Q N 2.782 122.715 119.800 0.223 0.000 2.422 6 Q HA -0.101 4.239 4.340 0.000 0.000 0.313 6 Q C -2.815 173.219 176.000 0.056 0.000 1.308 6 Q CA -0.257 55.603 55.803 0.095 0.000 0.841 6 Q CB -0.694 28.078 28.738 0.057 0.000 0.948 6 Q HN 0.272 nan 8.270 nan 0.000 0.307 7 P HA 0.220 nan 4.420 nan 0.000 0.279 7 P C -0.158 177.146 177.300 0.007 0.000 1.252 7 P CA 0.156 63.265 63.100 0.016 0.000 0.811 7 P CB 1.597 33.305 31.700 0.012 0.000 1.035 8 S N -0.895 114.803 115.700 -0.004 0.000 2.700 8 S HA 0.124 4.594 4.470 0.000 0.000 0.272 8 S C 0.965 175.569 174.600 0.006 0.000 1.052 8 S CA 0.450 58.653 58.200 0.003 0.000 1.317 8 S CB -0.458 62.743 63.200 0.002 0.000 1.212 8 S HN 0.159 nan 8.310 nan 0.000 0.675 9 V N 1.749 121.652 119.914 -0.018 0.000 0.595 9 V HA -0.435 3.685 4.120 0.000 0.000 0.092 9 V C 1.893 177.974 176.094 -0.021 0.000 1.786 9 V CA 2.327 64.613 62.300 -0.024 0.000 3.384 9 V CB -1.835 30.024 31.823 0.060 0.000 0.670 9 V HN 0.603 nan 8.190 nan 0.000 0.691 10 L N 0.187 121.447 121.223 0.061 0.000 2.081 10 L HA -0.239 4.101 4.340 0.000 0.000 0.212 10 L C 2.237 179.140 176.870 0.055 0.000 1.080 10 L CA 2.563 57.468 54.840 0.108 0.000 0.754 10 L CB -0.292 41.816 42.059 0.083 0.000 0.893 10 L HN 0.500 nan 8.230 nan 0.000 0.433 11 K N -0.519 119.881 120.400 -0.001 0.000 2.611 11 K HA -0.041 4.279 4.320 0.000 0.000 0.193 11 K C 1.063 177.627 176.600 -0.059 0.000 1.026 11 K CA 0.097 56.376 56.287 -0.014 0.000 1.063 11 K CB -0.007 32.483 32.500 -0.018 0.000 0.839 11 K HN 0.193 nan 8.250 nan 0.000 0.505 12 R N 0.427 120.811 120.500 -0.192 0.000 2.609 12 R HA 0.094 4.434 4.340 0.000 0.000 0.326 12 R C -0.038 175.953 176.300 -0.515 0.000 1.090 12 R CA 0.019 55.883 56.100 -0.393 0.000 1.072 12 R CB 0.057 29.924 30.300 -0.722 0.000 1.330 12 R HN 0.173 nan 8.270 nan 0.000 0.572 13 N N -0.641 118.038 118.700 -0.034 0.000 2.374 13 N HA 0.045 4.785 4.740 0.000 0.000 0.127 13 N C 1.242 176.833 175.510 0.136 0.000 1.501 13 N CA -0.318 52.889 53.050 0.261 0.000 1.119 13 N CB 0.257 39.031 38.487 0.478 0.000 1.122 13 N HN -0.209 nan 8.380 nan 0.000 0.346 14 R N 0.594 121.168 120.500 0.123 0.000 2.200 14 R HA -0.033 4.307 4.340 0.000 0.000 0.234 14 R C 1.485 177.821 176.300 0.061 0.000 1.127 14 R CA 1.063 57.208 56.100 0.075 0.000 0.989 14 R CB -0.834 29.503 30.300 0.062 0.000 0.869 14 R HN 0.445 nan 8.270 nan 0.000 0.459 15 S N -1.097 114.644 115.700 0.069 0.000 2.501 15 S HA -0.046 4.424 4.470 0.000 0.000 0.220 15 S C -0.250 174.425 174.600 0.126 0.000 0.997 15 S CA 0.199 58.440 58.200 0.068 0.000 0.919 15 S CB 0.001 63.230 63.200 0.048 0.000 0.778 15 S HN 0.584 nan 8.310 nan 0.000 0.523 16 H N -2.190 116.867 119.070 -0.022 0.000 3.020 16 H HA 0.441 4.997 4.556 0.000 0.000 0.303 16 H C 0.473 175.777 175.328 -0.041 0.000 1.332 16 H CA -0.024 56.000 56.048 -0.039 0.000 1.282 16 H CB 0.293 30.012 29.762 -0.072 0.000 1.928 16 H HN 0.230 nan 8.280 nan 0.000 0.519 17 G N 2.635 110.935 108.800 -0.833 0.000 2.616 17 G HA2 -0.288 3.672 3.960 0.000 0.000 0.361 17 G HA3 -0.288 3.672 3.960 0.000 0.000 0.361 17 G C 0.389 175.270 174.900 -0.033 0.000 1.361 17 G CA 0.967 45.792 45.100 -0.459 0.000 0.969 17 G HN 1.141 nan 8.290 nan 0.000 0.528 18 F N -1.399 118.488 119.950 -0.104 0.000 2.185 18 F HA -0.285 4.242 4.527 0.000 0.000 0.318 18 F C 2.185 177.958 175.800 -0.044 0.000 1.440 18 F CA 3.328 61.301 58.000 -0.046 0.000 0.920 18 F CB -1.583 37.404 39.000 -0.022 0.000 4.125 18 F HN 1.050 nan 8.300 nan 0.000 0.137 19 R N 0.772 121.366 120.500 0.157 0.000 2.373 19 R HA 0.715 5.055 4.340 0.000 0.000 0.221 19 R C 1.559 177.880 176.300 0.034 0.000 0.893 19 R CA 0.868 56.987 56.100 0.032 0.000 1.049 19 R CB -0.504 29.768 30.300 -0.048 0.000 1.119 19 R HN 0.452 nan 8.270 nan 0.000 0.535 20 A N 1.970 124.828 122.820 0.064 0.000 2.042 20 A HA -0.175 4.145 4.320 0.000 0.000 0.222 20 A C 1.753 179.347 177.584 0.018 0.000 1.167 20 A CA 1.339 53.400 52.037 0.040 0.000 0.649 20 A CB -0.579 18.451 19.000 0.051 0.000 0.809 20 A HN 0.306 nan 8.150 nan 0.000 0.457 21 R N -1.139 119.368 120.500 0.011 0.000 2.185 21 R HA -0.131 4.209 4.340 0.000 0.000 0.247 21 R C 0.777 177.078 176.300 0.001 0.000 1.159 21 R CA 1.175 57.275 56.100 -0.001 0.000 0.988 21 R CB -0.420 29.877 30.300 -0.006 0.000 0.871 21 R HN 0.455 nan 8.270 nan 0.000 0.458 22 M N -0.116 119.485 119.600 0.002 0.000 2.752 22 M HA 0.096 4.576 4.480 0.000 0.000 0.216 22 M C 0.651 176.951 176.300 0.001 0.000 1.261 22 M CA 0.187 55.486 55.300 -0.000 0.000 1.020 22 M CB 0.185 32.783 32.600 -0.004 0.000 1.686 22 M HN 0.012 nan 8.290 nan 0.000 0.447 23 A N -0.295 122.527 122.820 0.003 0.000 2.635 23 A HA 0.349 4.669 4.320 0.000 0.000 0.279 23 A C 0.378 177.965 177.584 0.004 0.000 1.122 23 A CA -0.085 51.954 52.037 0.005 0.000 0.965 23 A CB 0.268 19.273 19.000 0.008 0.000 1.221 23 A HN 0.384 nan 8.150 nan 0.000 0.566 24 T N -2.706 111.850 114.554 0.003 0.000 2.982 24 T HA 0.398 4.748 4.350 0.000 0.000 0.321 24 T C 0.237 174.938 174.700 0.002 0.000 1.229 24 T CA -0.671 61.431 62.100 0.003 0.000 1.044 24 T CB 1.546 70.417 68.868 0.004 0.000 1.184 24 T HN 0.039 nan 8.240 nan 0.000 0.477 25 K N 1.593 121.994 120.400 0.002 0.000 2.173 25 K HA -0.190 4.130 4.320 0.000 0.000 0.207 25 K C 1.744 178.344 176.600 0.001 0.000 1.046 25 K CA 1.807 58.095 56.287 0.002 0.000 0.929 25 K CB -0.350 32.151 32.500 0.002 0.000 0.720 25 K HN 0.477 nan 8.250 nan 0.000 0.453 26 N N 0.191 118.892 118.700 0.002 0.000 2.197 26 N HA -0.030 4.710 4.740 0.000 0.000 0.184 26 N C 2.109 177.619 175.510 0.000 0.000 1.030 26 N CA 1.381 54.432 53.050 0.002 0.000 0.851 26 N CB -0.681 37.808 38.487 0.003 0.000 1.003 26 N HN 0.360 nan 8.380 nan 0.000 0.430 27 G N 1.835 110.635 108.800 -0.000 0.000 2.529 27 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 27 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 27 G C 1.702 176.600 174.900 -0.003 0.000 1.177 27 G CA 0.626 45.724 45.100 -0.003 0.000 0.773 27 G HN 0.271 nan 8.290 nan 0.000 0.573 28 R N -0.716 119.784 120.500 -0.001 0.000 2.120 28 R HA -0.036 4.304 4.340 0.000 0.000 0.234 28 R C 2.795 179.094 176.300 -0.001 0.000 1.123 28 R CA 0.988 57.087 56.100 -0.001 0.000 0.975 28 R CB -0.176 30.123 30.300 -0.001 0.000 0.866 28 R HN 0.282 nan 8.270 nan 0.000 0.446 29 Q N 0.346 120.146 119.800 -0.000 0.000 2.030 29 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 29 Q C 2.184 178.185 176.000 0.000 0.000 0.986 29 Q CA 1.455 57.258 55.803 0.000 0.000 0.843 29 Q CB -0.445 28.294 28.738 0.001 0.000 0.904 29 Q HN 0.169 nan 8.270 nan 0.000 0.420 30 V N 1.408 121.322 119.914 -0.001 0.000 2.277 30 V HA -0.319 3.801 4.120 0.000 0.000 0.253 30 V C 2.515 178.609 176.094 -0.000 0.000 1.067 30 V CA 1.625 63.924 62.300 -0.001 0.000 1.047 30 V CB -0.696 31.123 31.823 -0.006 0.000 0.649 30 V HN 0.317 nan 8.190 nan 0.000 0.447 31 L N -0.430 120.792 121.223 -0.001 0.000 1.989 31 L HA -0.218 4.122 4.340 0.000 0.000 0.211 31 L C 2.727 179.598 176.870 0.001 0.000 1.071 31 L CA 2.624 57.465 54.840 0.000 0.000 0.749 31 L CB -1.965 40.094 42.059 -0.000 0.000 0.890 31 L HN 0.430 nan 8.230 nan 0.000 0.431 32 A N 1.334 124.154 122.820 0.001 0.000 1.837 32 A HA -0.283 4.037 4.320 0.000 0.000 0.216 32 A C 2.273 179.858 177.584 0.002 0.000 1.210 32 A CA 2.421 54.459 52.037 0.001 0.000 0.632 32 A CB -0.810 18.190 19.000 0.001 0.000 0.843 32 A HN 0.541 nan 8.150 nan 0.000 0.448 33 R N -0.376 120.125 120.500 0.002 0.000 2.154 33 R HA -0.188 4.152 4.340 0.000 0.000 0.248 33 R C 2.226 178.529 176.300 0.004 0.000 1.155 33 R CA 1.864 57.966 56.100 0.003 0.000 0.979 33 R CB -0.481 29.821 30.300 0.004 0.000 0.869 33 R HN 0.598 nan 8.270 nan 0.000 0.452 34 R N 0.502 121.005 120.500 0.004 0.000 2.054 34 R HA -0.049 4.291 4.340 0.000 0.000 0.223 34 R C 2.401 178.704 176.300 0.006 0.000 1.176 34 R CA 1.126 57.230 56.100 0.006 0.000 0.934 34 R CB -0.176 30.128 30.300 0.005 0.000 0.828 34 R HN 0.142 nan 8.270 nan 0.000 0.441 35 R N 0.861 121.364 120.500 0.005 0.000 2.088 35 R HA -0.048 4.292 4.340 0.000 0.000 0.232 35 R C 1.903 178.205 176.300 0.004 0.000 1.136 35 R CA 2.237 58.340 56.100 0.005 0.000 0.926 35 R CB -1.129 29.173 30.300 0.004 0.000 0.837 35 R HN 0.391 nan 8.270 nan 0.000 0.429 36 A N 1.469 124.291 122.820 0.003 0.000 1.844 36 A HA -0.156 4.165 4.320 0.000 0.000 0.214 36 A C 0.440 178.025 177.584 0.003 0.000 1.217 36 A CA 1.608 53.647 52.037 0.003 0.000 0.644 36 A CB -0.908 18.093 19.000 0.002 0.000 0.850 36 A HN 0.442 nan 8.150 nan 0.000 0.456 37 K N 0.327 120.729 120.400 0.003 0.000 2.367 37 K HA 0.264 4.584 4.320 0.000 0.000 0.275 37 K C 0.500 177.102 176.600 0.004 0.000 1.125 37 K CA 0.650 56.940 56.287 0.004 0.000 1.133 37 K CB -0.965 31.538 32.500 0.004 0.000 0.875 37 K HN 1.113 nan 8.250 nan 0.000 0.467 38 G N 3.712 112.514 108.800 0.004 0.000 2.502 38 G HA2 -0.312 3.648 3.960 0.000 0.000 0.273 38 G HA3 -0.312 3.648 3.960 0.000 0.000 0.273 38 G C -0.284 174.620 174.900 0.005 0.000 1.021 38 G CA -0.488 44.615 45.100 0.005 0.000 1.333 38 G HN 0.693 nan 8.290 nan 0.000 0.508 39 R N -0.290 120.213 120.500 0.005 0.000 2.560 39 R HA 0.210 4.550 4.340 0.000 0.000 0.296 39 R C 0.833 177.137 176.300 0.006 0.000 0.873 39 R CA 1.228 57.331 56.100 0.005 0.000 1.140 39 R CB 0.188 30.491 30.300 0.004 0.000 0.875 39 R HN 1.158 nan 8.270 nan 0.000 0.419 40 A N 3.207 126.031 122.820 0.007 0.000 2.343 40 A HA 0.334 4.654 4.320 0.000 0.000 0.316 40 A C 0.560 178.150 177.584 0.009 0.000 1.104 40 A CA -0.817 51.225 52.037 0.009 0.000 0.768 40 A CB 1.582 20.588 19.000 0.010 0.000 1.213 40 A HN 0.696 nan 8.150 nan 0.000 0.456 41 R N 0.624 121.130 120.500 0.010 0.000 2.152 41 R HA 0.035 4.375 4.340 0.000 0.000 0.232 41 R C 0.863 177.171 176.300 0.013 0.000 1.117 41 R CA 1.094 57.200 56.100 0.010 0.000 0.981 41 R CB -1.061 29.245 30.300 0.010 0.000 0.870 41 R HN 1.121 nan 8.270 nan 0.000 0.451 42 L N -1.812 119.420 121.223 0.015 0.000 1.697 42 L HA -0.349 3.991 4.340 0.000 0.000 0.351 42 L C 0.496 177.381 176.870 0.025 0.000 1.100 42 L CA 2.063 56.915 54.840 0.020 0.000 1.229 42 L CB -1.035 41.034 42.059 0.017 0.000 0.585 42 L HN 0.379 nan 8.230 nan 0.000 0.258 43 T N -2.326 112.248 114.554 0.034 0.000 4.643 43 T HA 0.104 4.454 4.350 0.000 0.000 0.307 43 T C 1.175 175.917 174.700 0.071 0.000 0.936 43 T CA 1.035 63.162 62.100 0.045 0.000 0.626 43 T CB -1.110 67.783 68.868 0.042 0.000 0.965 43 T HN 1.858 nan 8.240 nan 0.000 0.670 44 V N 1.445 121.401 119.914 0.070 0.000 2.325 44 V HA -0.236 3.884 4.120 0.000 0.000 0.244 44 V C 1.338 177.560 176.094 0.213 0.000 1.012 44 V CA 2.086 64.451 62.300 0.107 0.000 1.102 44 V CB -1.980 29.898 31.823 0.091 0.000 0.777 44 V HN 0.611 nan 8.190 nan 0.000 0.503 45 S N 1.120 116.961 115.700 0.235 0.000 2.592 45 S HA 0.590 5.060 4.470 0.000 0.000 0.271 45 S C -0.110 174.603 174.600 0.188 0.000 1.326 45 S CA -0.233 58.148 58.200 0.302 0.000 1.024 45 S CB 1.399 64.544 63.200 -0.091 0.000 0.921 45 S HN 0.790 nan 8.310 nan 0.000 0.527 46 K N 0.000 120.543 120.400 0.238 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.367 56.287 0.134 0.000 0.838 46 K CB 0.000 32.580 32.500 0.133 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543