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 3kvp_1_B DATA FIRST_RESID 20 DATA SEQUENCE PQPTSFPLEH NHFGVXEDGY IKIYEYNESR NEVKLKKEYA DDE 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.324 177.300 0.040 0.000 1.155 20 P CA 0.000 63.123 63.100 0.038 0.000 0.800 20 P CB 0.000 31.729 31.700 0.048 0.000 0.726 21 Q N 1.699 121.523 119.800 0.041 0.000 2.212 21 Q HA 0.703 5.043 4.340 -0.000 0.000 0.238 21 Q C -2.204 173.830 176.000 0.057 0.000 0.955 21 Q CA -1.589 54.239 55.803 0.041 0.000 0.906 21 Q CB 0.771 29.529 28.738 0.034 0.000 1.215 21 Q HN 0.257 nan 8.270 nan 0.000 0.478 22 P HA 0.316 nan 4.420 nan 0.000 0.285 22 P C -1.174 176.177 177.300 0.085 0.000 1.269 22 P CA -0.559 62.590 63.100 0.081 0.000 0.844 22 P CB 1.605 33.348 31.700 0.072 0.000 1.094 23 T N -0.437 114.190 114.554 0.122 0.000 2.916 23 T HA 0.648 4.998 4.350 -0.000 0.000 0.305 23 T C -0.995 173.834 174.700 0.215 0.000 1.119 23 T CA -0.342 61.841 62.100 0.139 0.000 1.008 23 T CB 0.652 69.597 68.868 0.128 0.000 1.129 23 T HN 0.560 nan 8.240 nan 0.000 0.480 24 S N 2.370 118.200 115.700 0.215 0.000 2.661 24 S HA 0.987 5.457 4.470 -0.000 0.000 0.285 24 S C -1.263 173.523 174.600 0.310 0.000 1.138 24 S CA -0.881 57.448 58.200 0.214 0.000 0.855 24 S CB 1.725 64.969 63.200 0.073 0.000 1.136 24 S HN 1.025 nan 8.310 nan 0.000 0.484 25 F N -2.419 117.616 119.950 0.140 0.000 2.703 25 F HA 0.803 5.330 4.527 -0.000 0.000 0.308 25 F C -3.360 172.540 175.800 0.167 0.000 1.126 25 F CA -1.842 56.225 58.000 0.112 0.000 0.959 25 F CB 0.777 39.829 39.000 0.087 0.000 1.297 25 F HN 0.516 nan 8.300 nan 0.000 0.441 26 P HA 0.641 nan 4.420 nan 0.000 0.278 26 P C -1.284 176.161 177.300 0.242 0.000 1.258 26 P CA -0.288 62.920 63.100 0.180 0.000 0.811 26 P CB 2.601 34.381 31.700 0.133 0.000 1.063 27 L N -0.731 120.612 121.223 0.200 0.000 2.510 27 L HA 0.425 4.765 4.340 -0.000 0.000 0.252 27 L C 0.585 177.513 176.870 0.096 0.000 1.091 27 L CA -1.100 53.837 54.840 0.161 0.000 0.888 27 L CB 1.339 43.503 42.059 0.175 0.000 1.507 27 L HN 0.297 nan 8.230 nan 0.000 0.407 28 E N -0.449 119.737 120.200 -0.023 0.000 2.391 28 E HA 0.144 4.494 4.350 -0.000 0.000 0.255 28 E C -0.737 175.837 176.600 -0.043 0.000 1.187 28 E CA -0.456 55.835 56.400 -0.181 0.000 0.941 28 E CB 0.120 29.540 29.700 -0.467 0.000 1.010 28 E HN 0.486 nan 8.360 nan 0.000 0.458 29 H N 1.424 120.569 119.070 0.125 0.000 2.692 29 H HA -0.178 4.378 4.556 -0.000 0.000 0.316 29 H C -0.115 175.424 175.328 0.350 0.000 1.176 29 H CA 0.722 56.883 56.048 0.190 0.000 1.142 29 H CB -1.835 28.014 29.762 0.145 0.000 1.475 29 H HN 0.635 nan 8.280 nan 0.000 0.423 30 N N -0.460 118.450 118.700 0.350 0.000 2.714 30 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 30 N C -0.195 175.546 175.510 0.385 0.000 1.117 30 N CA 1.396 54.649 53.050 0.337 0.000 0.719 30 N CB -0.760 37.896 38.487 0.282 0.000 1.081 30 N HN 0.656 nan 8.380 nan 0.000 0.557 31 H N -0.484 118.718 119.070 0.220 0.000 2.508 31 H HA 0.681 5.237 4.556 -0.000 0.000 0.358 31 H C 0.549 176.022 175.328 0.242 0.000 1.212 31 H CA 0.318 56.461 56.048 0.158 0.000 1.356 31 H CB 0.512 30.317 29.762 0.072 0.000 1.525 31 H HN 0.182 nan 8.280 nan 0.000 0.578 32 F N -2.524 117.496 119.950 0.117 0.000 2.741 32 F HA 0.714 5.241 4.527 -0.000 0.000 0.313 32 F C -0.421 175.250 175.800 -0.215 0.000 1.153 32 F CA -1.167 56.777 58.000 -0.093 0.000 0.931 32 F CB 0.898 39.839 39.000 -0.099 0.000 1.335 32 F HN 0.668 nan 8.300 nan 0.000 0.460 33 G N 0.491 108.935 108.800 -0.593 0.000 2.519 33 G HA2 0.707 4.667 3.960 -0.000 0.000 0.307 33 G HA3 0.707 4.667 3.960 -0.000 0.000 0.307 33 G C -1.946 172.725 174.900 -0.380 0.000 1.266 33 G CA -1.088 43.573 45.100 -0.731 0.000 0.970 33 G HN 0.735 nan 8.290 nan 0.000 0.481 37 D N 2.772 123.245 120.400 0.121 0.000 2.706 37 D HA -0.233 4.407 4.640 -0.000 0.000 0.230 37 D C 0.476 176.884 176.300 0.180 0.000 1.184 37 D CA 1.466 55.541 54.000 0.124 0.000 0.628 37 D CB -1.965 38.894 40.800 0.099 0.000 1.019 37 D HN 1.183 nan 8.370 nan 0.000 0.415 38 G N -0.132 108.759 108.800 0.153 0.000 2.351 38 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.297 38 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.297 38 G C -0.493 174.512 174.900 0.176 0.000 1.054 38 G CA 0.495 45.671 45.100 0.126 0.000 1.123 38 G HN 0.739 nan 8.290 nan 0.000 0.512 39 Y N -1.217 119.126 120.300 0.071 0.000 2.521 39 Y HA 0.537 5.087 4.550 -0.000 0.000 0.328 39 Y C -0.093 175.871 175.900 0.107 0.000 1.151 39 Y CA -1.130 57.021 58.100 0.086 0.000 1.054 39 Y CB 1.520 40.025 38.460 0.076 0.000 1.338 39 Y HN 0.249 nan 8.280 nan 0.000 0.453 40 I N 4.612 125.340 120.570 0.264 0.000 2.410 40 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 40 I C -1.028 175.235 176.117 0.244 0.000 1.009 40 I CA -0.871 60.572 61.300 0.238 0.000 1.111 40 I CB 1.711 39.799 38.000 0.147 0.000 1.262 40 I HN 0.449 nan 8.210 nan 0.000 0.443 41 K N 6.165 126.663 120.400 0.163 0.000 2.270 41 K HA 0.655 4.975 4.320 -0.000 0.000 0.255 41 K C -1.238 175.253 176.600 -0.181 0.000 0.936 41 K CA -0.866 55.391 56.287 -0.048 0.000 0.809 41 K CB 2.922 35.335 32.500 -0.145 0.000 1.131 41 K HN 0.325 nan 8.250 nan 0.000 0.427 42 I N 2.987 123.374 120.570 -0.305 0.000 2.406 42 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 42 I C -1.030 174.763 176.117 -0.539 0.000 0.999 42 I CA -0.431 60.697 61.300 -0.288 0.000 1.124 42 I CB 0.895 38.864 38.000 -0.052 0.000 1.289 42 I HN 0.456 nan 8.210 nan 0.000 0.441 43 Y N 3.301 123.267 120.300 -0.558 0.000 2.587 43 Y HA 0.655 5.205 4.550 -0.000 0.000 0.337 43 Y C -0.026 175.454 175.900 -0.700 0.000 1.065 43 Y CA -0.976 56.709 58.100 -0.691 0.000 1.126 43 Y CB 1.574 39.359 38.460 -1.125 0.000 1.279 43 Y HN 0.501 nan 8.280 nan 0.000 0.489 44 E N 0.775 120.786 120.200 -0.314 0.000 2.234 44 E HA 0.328 4.678 4.350 -0.000 0.000 0.266 44 E C -2.233 174.361 176.600 -0.010 0.000 0.877 44 E CA -0.870 55.287 56.400 -0.405 0.000 0.758 44 E CB 1.275 30.559 29.700 -0.694 0.000 1.170 44 E HN 0.566 nan 8.360 nan 0.000 0.415 45 Y N 4.763 125.073 120.300 0.017 0.000 2.369 45 Y HA 0.359 4.909 4.550 -0.000 0.000 0.337 45 Y C -0.885 175.037 175.900 0.037 0.000 0.961 45 Y CA -1.200 56.956 58.100 0.094 0.000 1.186 45 Y CB 0.949 39.519 38.460 0.183 0.000 1.139 45 Y HN 0.583 nan 8.280 nan 0.000 0.494 46 N N 5.618 124.001 118.700 -0.529 0.000 2.469 46 N HA 0.012 4.752 4.740 -0.000 0.000 0.239 46 N C 0.918 175.940 175.510 -0.812 0.000 1.053 46 N CA 0.273 53.029 53.050 -0.489 0.000 0.937 46 N CB 0.623 38.960 38.487 -0.249 0.000 1.163 46 N HN 1.022 nan 8.380 nan 0.000 0.509 47 E N 2.166 121.951 120.200 -0.691 0.000 2.085 47 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 47 E C 0.895 177.368 176.600 -0.211 0.000 0.994 47 E CA 1.145 57.281 56.400 -0.441 0.000 0.801 47 E CB 0.262 29.915 29.700 -0.078 0.000 0.743 47 E HN 0.558 nan 8.360 nan 0.000 0.453 48 S N -0.047 115.557 115.700 -0.160 0.000 2.382 48 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 48 S C 1.708 176.261 174.600 -0.078 0.000 1.027 48 S CA 1.004 59.152 58.200 -0.086 0.000 0.991 48 S CB -0.076 63.084 63.200 -0.066 0.000 0.823 48 S HN 0.277 nan 8.310 nan 0.000 0.469 49 R N 0.905 121.338 120.500 -0.112 0.000 2.334 49 R HA 0.199 4.539 4.340 -0.000 0.000 0.216 49 R C 0.062 176.326 176.300 -0.060 0.000 0.905 49 R CA 0.055 56.111 56.100 -0.073 0.000 1.064 49 R CB -0.154 30.104 30.300 -0.069 0.000 1.046 49 R HN 0.267 nan 8.270 nan 0.000 0.508 50 N N 2.421 121.060 118.700 -0.101 0.000 2.688 50 N HA -0.200 4.540 4.740 -0.000 0.000 0.258 50 N C -1.467 174.086 175.510 0.072 0.000 1.016 50 N CA 0.907 53.961 53.050 0.007 0.000 0.747 50 N CB -0.734 37.801 38.487 0.080 0.000 0.895 50 N HN 0.424 nan 8.380 nan 0.000 0.543 51 E N -0.998 119.188 120.200 -0.025 0.000 2.367 51 E HA 0.576 4.926 4.350 -0.000 0.000 0.273 51 E C -0.934 175.759 176.600 0.154 0.000 0.903 51 E CA -1.071 55.372 56.400 0.071 0.000 0.764 51 E CB 2.004 31.708 29.700 0.007 0.000 1.252 51 E HN 0.009 nan 8.360 nan 0.000 0.446 52 V N 2.814 122.842 119.914 0.191 0.000 2.378 52 V HA 0.305 4.425 4.120 -0.000 0.000 0.288 52 V C -0.570 175.604 176.094 0.133 0.000 1.016 52 V CA -0.832 61.598 62.300 0.217 0.000 0.840 52 V CB 1.244 33.201 31.823 0.224 0.000 0.994 52 V HN 0.449 nan 8.190 nan 0.000 0.431 53 K N 4.650 125.104 120.400 0.089 0.000 2.206 53 K HA 0.521 4.841 4.320 -0.000 0.000 0.264 53 K C -0.559 176.080 176.600 0.064 0.000 0.967 53 K CA -0.647 55.674 56.287 0.058 0.000 0.844 53 K CB 2.651 35.152 32.500 0.001 0.000 1.099 53 K HN 0.546 nan 8.250 nan 0.000 0.441 54 L N 3.695 124.957 121.223 0.066 0.000 2.410 54 L HA 0.048 4.388 4.340 -0.000 0.000 0.273 54 L C 1.043 177.834 176.870 -0.131 0.000 1.152 54 L CA 0.252 55.024 54.840 -0.113 0.000 0.855 54 L CB 0.561 42.543 42.059 -0.128 0.000 1.129 54 L HN 0.493 nan 8.230 nan 0.000 0.463 55 K N 2.905 123.194 120.400 -0.186 0.000 2.306 55 K HA 0.193 4.513 4.320 -0.000 0.000 0.200 55 K C -0.047 176.511 176.600 -0.070 0.000 1.083 55 K CA 0.330 56.566 56.287 -0.086 0.000 0.959 55 K CB 0.526 33.011 32.500 -0.026 0.000 0.994 55 K HN 0.301 nan 8.250 nan 0.000 0.492 56 K N 0.601 120.943 120.400 -0.098 0.000 2.556 56 K HA 0.247 4.567 4.320 -0.000 0.000 0.274 56 K C -2.028 174.552 176.600 -0.033 0.000 0.966 56 K CA -0.556 55.710 56.287 -0.036 0.000 0.865 56 K CB 2.082 34.638 32.500 0.093 0.000 1.444 56 K HN -0.018 nan 8.250 nan 0.000 0.433 57 E N 2.495 122.686 120.200 -0.015 0.000 2.343 57 E HA 0.259 4.609 4.350 -0.000 0.000 0.288 57 E C -1.629 175.003 176.600 0.053 0.000 0.907 57 E CA -0.487 55.963 56.400 0.083 0.000 0.792 57 E CB 0.822 30.547 29.700 0.042 0.000 1.275 57 E HN 0.555 nan 8.360 nan 0.000 0.402 58 Y N 1.540 121.869 120.300 0.048 0.000 2.393 58 Y HA 0.605 5.155 4.550 -0.000 0.000 0.341 58 Y C 0.688 176.379 175.900 -0.349 0.000 0.988 58 Y CA -0.763 57.294 58.100 -0.072 0.000 1.078 58 Y CB 2.125 40.545 38.460 -0.067 0.000 1.203 58 Y HN 0.680 nan 8.280 nan 0.000 0.453 59 A N 1.449 124.035 122.820 -0.390 0.000 2.409 59 A HA 0.111 4.431 4.320 -0.000 0.000 0.246 59 A C -0.536 176.819 177.584 -0.382 0.000 1.099 59 A CA -0.336 51.218 52.037 -0.803 0.000 0.789 59 A CB 0.045 18.803 19.000 -0.402 0.000 1.053 59 A HN 0.739 nan 8.150 nan 0.000 0.503 60 D N 1.011 121.209 120.400 -0.337 0.000 2.402 60 D HA 0.451 5.091 4.640 -0.000 0.000 0.235 60 D C -0.879 175.374 176.300 -0.079 0.000 1.226 60 D CA 0.803 54.716 54.000 -0.145 0.000 0.918 60 D CB 0.141 40.886 40.800 -0.091 0.000 1.043 60 D HN 0.618 nan 8.370 nan 0.000 0.506 61 D N -0.284 120.086 120.400 -0.049 0.000 2.728 61 D HA 0.130 4.770 4.640 -0.000 0.000 0.249 61 D C -0.599 175.695 176.300 -0.010 0.000 1.225 61 D CA -0.975 53.011 54.000 -0.024 0.000 0.748 61 D CB 0.894 41.685 40.800 -0.016 0.000 1.326 61 D HN 0.018 nan 8.370 nan 0.000 0.426 62 E N 0.000 120.192 120.200 -0.013 0.000 2.725 62 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 62 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 62 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440