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 2kni_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEDcIPKWKG cVNRHGDccE GLEcWKRRRS FEVcVPKTPK T 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 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 E N 1.820 122.018 120.200 -0.003 0.000 2.235 2 E HA 0.130 4.479 4.350 -0.002 0.000 0.265 2 E C -0.867 175.733 176.600 -0.000 0.000 0.940 2 E CA -0.527 55.871 56.400 -0.002 0.000 0.819 2 E CB 1.429 31.126 29.700 -0.006 0.000 1.206 2 E HN -0.356 8.002 8.360 -0.003 0.000 0.409 3 D N 2.598 122.999 120.400 0.001 0.000 2.499 3 D HA 0.219 4.862 4.640 0.005 0.000 0.225 3 D C -0.548 175.756 176.300 0.006 0.000 1.124 3 D CA -0.340 53.662 54.000 0.004 0.000 0.938 3 D CB -1.348 39.455 40.800 0.005 0.000 1.014 3 D HN 0.304 8.674 8.370 0.001 0.000 0.517 4 c N -2.577 116.027 118.600 0.006 0.000 3.224 4 c HA 0.289 4.979 4.570 0.014 -0.111 0.348 4 c C -2.253 171.842 174.090 0.009 0.000 1.242 4 c CA -1.919 54.415 56.329 0.008 0.000 1.180 4 c CB 1.634 44.145 42.510 0.003 0.000 1.458 4 c HN -0.414 7.819 8.230 0.005 0.000 0.485 5 I N 3.298 123.877 120.570 0.015 0.000 2.416 5 I HA 0.274 4.457 4.170 0.021 0.000 0.288 5 I C -0.956 175.163 176.117 0.003 0.000 1.051 5 I CA -1.393 59.919 61.300 0.020 0.000 1.375 5 I CB 0.602 38.625 38.000 0.037 0.000 1.407 5 I HN 0.544 8.659 8.210 0.019 0.106 0.516 6 P HA 0.043 4.429 4.420 -0.057 0.000 0.288 6 P C -0.961 176.295 177.300 -0.073 0.000 1.291 6 P CA -1.223 61.853 63.100 -0.041 0.000 0.766 6 P CB 0.896 32.578 31.700 -0.029 0.000 1.242 7 K N 0.142 120.432 120.400 -0.183 0.000 2.349 7 K HA -0.253 4.001 4.320 -0.345 -0.142 0.289 7 K C 0.076 176.531 176.600 -0.241 0.000 1.064 7 K CA 0.559 56.600 56.287 -0.409 0.000 0.947 7 K CB 0.272 32.322 32.500 -0.751 0.000 1.007 7 K HN -0.014 8.127 8.250 -0.183 0.000 0.478 8 W N 2.841 124.164 121.300 0.038 0.000 5.238 8 W HA -0.215 4.483 4.660 0.064 0.000 0.433 8 W C -1.082 175.489 176.519 0.087 0.000 1.744 8 W CA -0.489 56.888 57.345 0.055 0.000 0.878 8 W CB -3.120 26.357 29.460 0.027 0.000 2.931 8 W HN 0.944 9.040 8.180 0.034 0.104 1.147 9 K N 1.029 121.597 120.400 0.280 0.000 2.502 9 K HA 0.144 4.595 4.320 0.220 0.000 0.211 9 K C -0.519 176.217 176.600 0.227 0.000 1.259 9 K CA -0.769 55.644 56.287 0.211 0.000 0.983 9 K CB 2.038 34.609 32.500 0.117 0.000 1.054 9 K HN 0.021 8.428 8.250 0.261 0.000 0.572 10 G N -2.071 106.894 108.800 0.276 0.000 3.438 10 G HA2 -0.219 4.232 3.960 0.461 0.000 0.684 10 G HA3 -0.219 3.827 3.960 0.143 0.000 0.684 10 G C -1.117 173.862 174.900 0.132 0.000 1.192 10 G CA -0.672 44.585 45.100 0.262 0.000 1.013 10 G HN -0.492 7.963 8.290 0.276 0.000 0.530 11 c N 3.879 122.553 118.600 0.124 0.000 2.955 11 c HA 0.423 5.033 4.570 0.067 0.000 0.229 11 c C -0.001 174.122 174.090 0.055 0.000 1.842 11 c CA -2.446 53.912 56.329 0.049 0.000 1.539 11 c CB -0.737 41.750 42.510 -0.039 0.000 2.869 11 c HN 0.556 8.751 8.230 0.186 0.147 0.503 12 V N -4.247 115.720 119.914 0.088 0.000 2.720 12 V HA -0.212 3.993 4.120 0.141 0.000 0.256 12 V C -0.552 175.642 176.094 0.167 0.000 1.082 12 V CA 1.858 64.227 62.300 0.115 0.000 1.101 12 V CB -0.033 31.816 31.823 0.042 0.000 0.693 12 V HN 0.012 8.238 8.190 0.059 0.000 0.479 13 N N -2.905 115.884 118.700 0.149 0.000 2.193 13 N HA 0.021 4.839 4.740 0.130 0.000 0.236 13 N C -1.593 174.005 175.510 0.146 0.000 1.347 13 N CA 0.182 53.309 53.050 0.127 0.000 0.812 13 N CB 1.151 39.669 38.487 0.052 0.000 1.297 13 N HN -0.120 8.290 8.380 0.115 0.039 0.499 14 R N -1.063 119.568 120.500 0.218 0.000 2.687 14 R HA 0.271 4.696 4.340 0.142 0.000 0.264 14 R C -0.528 175.901 176.300 0.214 0.000 1.715 14 R CA -0.692 55.510 56.100 0.170 0.000 1.633 14 R CB 0.034 30.388 30.300 0.091 0.000 1.353 14 R HN -0.574 7.712 8.270 0.243 0.130 0.653 15 H N 1.953 121.046 119.070 0.037 0.000 2.307 15 H HA -0.105 4.488 4.556 0.062 0.000 0.303 15 H C 1.989 177.344 175.328 0.045 0.000 1.073 15 H CA 1.924 58.000 56.048 0.047 0.000 1.338 15 H CB 0.278 30.062 29.762 0.036 0.000 1.389 15 H HN 0.143 8.696 8.280 0.456 0.000 0.503 16 G N -0.737 108.167 108.800 0.173 0.000 3.709 16 G HA2 -0.023 3.995 3.960 0.096 0.000 0.272 16 G HA3 -0.023 3.986 3.960 0.081 0.000 0.272 16 G C -1.101 173.841 174.900 0.071 0.000 1.259 16 G CA 0.274 45.433 45.100 0.099 0.000 1.512 16 G HN 0.282 8.678 8.290 0.177 0.000 0.625 17 D N -0.298 120.144 120.400 0.071 0.000 2.538 17 D HA 0.214 4.878 4.640 0.041 0.000 0.241 17 D C -1.356 174.968 176.300 0.040 0.000 1.297 17 D CA 0.032 54.062 54.000 0.050 0.000 0.804 17 D CB 2.477 43.308 40.800 0.052 0.000 1.122 17 D HN -0.447 7.883 8.370 0.083 0.090 0.519 18 c N -0.336 118.289 118.600 0.042 0.000 2.601 18 c HA 0.050 4.752 4.570 0.026 -0.117 0.409 18 c C 0.901 175.000 174.090 0.015 0.000 1.293 18 c CA 0.127 56.473 56.329 0.029 0.000 2.101 18 c CB -0.721 41.809 42.510 0.034 0.000 2.639 18 c HN -0.407 7.855 8.230 0.053 0.000 0.592 19 c N 3.850 122.450 118.600 0.000 0.000 2.796 19 c HA -0.149 4.420 4.570 -0.003 0.000 0.394 19 c C 0.233 174.317 174.090 -0.009 0.000 1.276 19 c CA 1.057 57.381 56.329 -0.008 0.000 2.038 19 c CB 0.420 42.916 42.510 -0.024 0.000 2.709 19 c HN 0.334 8.562 8.230 -0.003 0.000 0.709 20 E N 2.905 123.099 120.200 -0.010 0.000 2.493 20 E HA -0.378 3.971 4.350 -0.001 0.000 0.255 20 E C 0.928 177.518 176.600 -0.016 0.000 0.999 20 E CA 1.979 58.374 56.400 -0.008 0.000 0.934 20 E CB -0.060 29.635 29.700 -0.008 0.000 0.940 20 E HN 0.402 8.756 8.360 -0.010 0.000 0.473 21 G N 3.973 112.767 108.800 -0.010 0.000 2.157 21 G HA2 -0.393 3.561 3.960 -0.010 0.000 0.239 21 G HA3 -0.393 3.552 3.960 -0.026 0.000 0.239 21 G C -1.636 173.252 174.900 -0.020 0.000 0.982 21 G CA -0.256 44.834 45.100 -0.017 0.000 0.650 21 G HN 0.550 8.839 8.290 -0.002 0.000 0.527 22 L N -1.057 120.160 121.223 -0.010 0.000 2.303 22 L HA 0.467 4.885 4.340 -0.016 -0.087 0.266 22 L C -2.132 174.755 176.870 0.029 0.000 1.011 22 L CA -1.576 53.262 54.840 -0.005 0.000 0.818 22 L CB 3.277 45.326 42.059 -0.017 0.000 1.326 22 L HN -0.577 7.601 8.230 -0.004 0.049 0.435 23 E N -4.479 115.752 120.200 0.053 0.000 2.321 23 E HA 0.355 4.751 4.350 0.078 0.000 0.281 23 E C -1.918 174.754 176.600 0.120 0.000 0.910 23 E CA -2.189 54.263 56.400 0.087 0.000 0.770 23 E CB 2.955 32.715 29.700 0.099 0.000 1.225 23 E HN 0.591 8.878 8.360 0.051 0.105 0.417 24 c N 5.058 123.710 118.600 0.086 0.000 2.648 24 c HA -0.111 4.619 4.570 0.054 -0.128 0.419 24 c C -0.425 173.737 174.090 0.121 0.000 1.352 24 c CA 0.838 57.178 56.329 0.019 0.000 1.816 24 c CB -0.644 41.727 42.510 -0.232 0.000 2.598 24 c HN 0.721 8.998 8.230 0.078 0.000 0.598 25 W N 10.178 131.442 121.300 -0.060 0.000 2.839 25 W HA 0.343 4.992 4.660 -0.018 0.000 0.334 25 W C -2.636 173.862 176.519 -0.035 0.000 1.064 25 W CA -1.067 56.262 57.345 -0.026 0.000 1.236 25 W CB 3.464 32.931 29.460 0.012 0.000 1.405 25 W HN 0.669 8.974 8.180 0.209 0.000 0.478 26 K N 5.318 125.274 120.400 -0.740 0.000 2.174 26 K HA 0.041 4.218 4.320 -0.239 0.000 0.275 26 K C -1.423 174.847 176.600 -0.549 0.000 1.015 26 K CA -0.068 55.913 56.287 -0.510 0.000 0.933 26 K CB 1.014 33.271 32.500 -0.405 0.000 1.025 26 K HN 0.029 7.650 8.250 -1.048 0.000 0.463 27 R N 2.096 122.486 120.500 -0.184 0.000 2.854 27 R HA 0.185 4.517 4.340 -0.013 0.000 0.271 27 R C -0.644 175.622 176.300 -0.057 0.000 0.994 27 R CA -1.196 54.870 56.100 -0.057 0.000 0.945 27 R CB 2.197 32.496 30.300 -0.002 0.000 1.194 27 R HN 0.185 8.383 8.270 -0.121 0.000 0.476 28 R N 1.338 121.822 120.500 -0.027 0.000 2.237 28 R HA 0.063 4.385 4.340 -0.030 0.000 0.195 28 R C 1.345 177.631 176.300 -0.023 0.000 0.956 28 R CA 1.830 57.915 56.100 -0.024 0.000 1.029 28 R CB 0.284 30.576 30.300 -0.013 0.000 0.972 28 R HN 0.355 8.627 8.270 0.004 0.000 0.493 29 R N -1.206 119.273 120.500 -0.034 0.000 2.206 29 R HA 0.202 4.523 4.340 -0.032 0.000 0.198 29 R C -0.614 175.638 176.300 -0.080 0.000 0.986 29 R CA 0.788 56.860 56.100 -0.047 0.000 1.029 29 R CB 0.381 30.649 30.300 -0.053 0.000 0.966 29 R HN 0.138 8.390 8.270 -0.030 0.000 0.487 30 S N -1.814 113.811 115.700 -0.124 0.000 2.627 30 S HA 0.250 4.601 4.470 -0.198 0.000 0.283 30 S C -1.532 172.943 174.600 -0.208 0.000 1.127 30 S CA -1.451 56.596 58.200 -0.255 0.000 0.863 30 S CB 1.951 64.884 63.200 -0.445 0.000 1.121 30 S HN -0.648 7.603 8.310 -0.099 0.000 0.479 31 F N -1.229 118.720 119.950 -0.001 0.000 2.490 31 F HA 0.062 4.584 4.527 -0.008 0.000 0.336 31 F C 0.453 176.255 175.800 0.003 0.000 1.178 31 F CA -0.464 57.536 58.000 -0.000 0.000 1.301 31 F CB 0.493 39.498 39.000 0.008 0.000 1.175 31 F HN -0.139 7.759 8.300 -0.671 0.000 0.593 32 E N 0.426 120.773 120.200 0.246 0.000 2.452 32 E HA 0.087 4.622 4.350 0.043 -0.158 0.261 32 E C -0.382 176.359 176.600 0.235 0.000 0.987 32 E CA 0.892 57.366 56.400 0.124 0.000 0.926 32 E CB -0.139 29.568 29.700 0.011 0.000 0.934 32 E HN 0.015 8.521 8.360 0.244 0.000 0.452 33 V N -4.144 115.874 119.914 0.174 0.000 3.012 33 V HA 0.376 4.733 4.120 0.250 -0.087 0.307 33 V C -1.216 175.011 176.094 0.222 0.000 1.166 33 V CA -2.421 60.020 62.300 0.235 0.000 0.974 33 V CB 3.735 35.714 31.823 0.259 0.000 1.040 33 V HN 0.228 8.505 8.190 0.145 0.000 0.428 34 c N 3.642 122.359 118.600 0.195 0.000 2.595 34 c HA -0.037 4.718 4.570 0.122 -0.111 0.374 34 c C 0.434 174.639 174.090 0.190 0.000 1.250 34 c CA 0.889 57.306 56.329 0.146 0.000 1.595 34 c CB -3.120 39.438 42.510 0.080 0.000 2.257 34 c HN 0.747 9.092 8.230 0.191 0.000 0.568 35 V N 1.337 121.385 119.914 0.224 0.000 2.743 35 V HA 0.685 5.009 4.120 0.341 0.000 0.301 35 V C -2.294 173.839 176.094 0.066 0.000 1.057 35 V CA -3.578 58.866 62.300 0.240 0.000 1.006 35 V CB 0.832 32.804 31.823 0.248 0.000 1.024 35 V HN 0.737 9.059 8.190 0.221 0.000 0.473 36 P HA 0.036 4.409 4.420 -0.077 0.000 0.271 36 P C -0.543 176.743 177.300 -0.023 0.000 1.220 36 P CA -0.763 62.300 63.100 -0.061 0.000 0.768 36 P CB 0.178 31.805 31.700 -0.122 0.000 0.848 37 K N 4.507 124.894 120.400 -0.022 0.000 2.401 37 K HA -0.135 4.380 4.320 -0.009 -0.201 0.278 37 K C 0.919 177.504 176.600 -0.025 0.000 1.018 37 K CA 0.647 56.925 56.287 -0.014 0.000 0.981 37 K CB 0.469 32.967 32.500 -0.004 0.000 0.933 37 K HN 0.038 8.271 8.250 -0.027 0.000 0.477 38 T N 4.922 119.459 114.554 -0.029 0.000 2.899 38 T HA 0.288 4.620 4.350 -0.031 0.000 0.284 38 T C -0.785 173.902 174.700 -0.021 0.000 1.004 38 T CA -2.243 59.838 62.100 -0.031 0.000 1.043 38 T CB -0.273 68.568 68.868 -0.045 0.000 1.013 38 T HN 0.234 8.455 8.240 -0.031 0.000 0.518 39 P HA -0.006 4.406 4.420 -0.013 0.000 0.274 39 P C -0.807 176.486 177.300 -0.012 0.000 1.260 39 P CA -0.465 62.626 63.100 -0.015 0.000 0.793 39 P CB 0.609 32.300 31.700 -0.014 0.000 1.048 40 K N 0.663 121.058 120.400 -0.008 0.000 2.316 40 K HA 0.281 4.598 4.320 -0.005 0.000 0.267 40 K C -0.706 175.891 176.600 -0.005 0.000 1.025 40 K CA -0.567 55.717 56.287 -0.005 0.000 0.896 40 K CB 0.769 33.268 32.500 -0.002 0.000 1.124 40 K HN 0.254 8.500 8.250 -0.008 0.000 0.451 41 T N 0.000 114.551 114.554 -0.005 0.000 0.000 41 T HA 0.000 4.347 4.350 -0.005 0.000 0.000 41 T CA 0.000 62.097 62.100 -0.005 0.000 0.000 41 T CB 0.000 68.864 68.868 -0.007 0.000 0.000 41 T HN 0.000 8.236 8.240 -0.006 0.000 0.000