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 1kj6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIINTLQKYY cRVRGGRcAV LScLPKEEQI GKcSTRGRKc cRRKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 I N 0.940 121.511 120.570 0.001 0.000 2.396 2 I HA 0.191 4.361 4.170 0.001 0.000 0.292 2 I C -0.383 175.734 176.117 0.001 0.000 0.999 2 I CA -0.150 61.151 61.300 0.001 0.000 1.310 2 I CB 1.109 39.109 38.000 0.001 0.000 1.404 2 I HN 0.036 8.248 8.210 0.002 0.000 0.496 3 I N 6.362 126.932 120.570 -0.000 0.000 2.428 3 I HA 0.131 4.300 4.170 -0.002 0.000 0.296 3 I C -1.098 175.015 176.117 -0.008 0.000 0.985 3 I CA 0.178 61.476 61.300 -0.002 0.000 1.260 3 I CB 0.958 38.958 38.000 0.001 0.000 1.389 3 I HN 0.286 8.495 8.210 -0.000 0.000 0.484 4 N N 4.547 123.240 118.700 -0.013 0.000 2.067 4 N HA 0.125 4.849 4.740 -0.027 0.000 0.227 4 N C -1.629 173.853 175.510 -0.047 0.000 1.348 4 N CA -0.121 52.916 53.050 -0.021 0.000 0.879 4 N CB 1.386 39.873 38.487 0.000 0.000 1.109 4 N HN 0.333 8.707 8.380 -0.010 0.000 0.501 5 T N 1.694 116.221 114.554 -0.043 0.000 2.889 5 T HA 0.133 4.452 4.350 -0.052 0.000 0.291 5 T C -0.892 173.726 174.700 -0.137 0.000 0.995 5 T CA 0.129 62.189 62.100 -0.066 0.000 1.092 5 T CB 0.757 69.605 68.868 -0.033 0.000 0.954 5 T HN -0.603 7.621 8.240 -0.027 0.000 0.506 6 L N -1.983 119.094 121.223 -0.243 0.000 2.977 6 L HA 0.430 4.531 4.340 -0.398 0.000 0.338 6 L C -0.319 176.300 176.870 -0.418 0.000 1.291 6 L CA 0.653 55.265 54.840 -0.380 0.000 0.747 6 L CB -0.113 41.796 42.059 -0.251 0.000 1.160 6 L HN -0.138 7.970 8.230 -0.203 0.000 0.567 7 Q N 0.302 119.987 119.800 -0.192 0.000 2.561 7 Q HA -0.215 4.230 4.340 0.175 0.000 0.217 7 Q C 1.277 177.166 176.000 -0.185 0.000 0.980 7 Q CA 2.149 57.931 55.803 -0.036 0.000 0.927 7 Q CB -0.381 28.363 28.738 0.010 0.000 0.980 7 Q HN 0.401 8.580 8.270 -0.152 0.000 0.525 8 K N -0.954 119.138 120.400 -0.512 0.000 2.365 8 K HA -0.114 4.055 4.320 -0.251 0.000 0.197 8 K C -0.043 176.298 176.600 -0.432 0.000 1.042 8 K CA 1.256 57.216 56.287 -0.544 0.000 0.987 8 K CB 0.011 32.083 32.500 -0.713 0.000 0.779 8 K HN 0.136 7.860 8.250 -0.699 0.106 0.484 9 Y N -9.193 111.125 120.300 0.030 0.000 2.926 9 Y HA 0.159 4.736 4.550 0.045 0.000 0.258 9 Y C -0.864 175.084 175.900 0.080 0.000 1.110 9 Y CA -1.860 56.262 58.100 0.035 0.000 1.224 9 Y CB -1.375 37.085 38.460 0.001 0.000 1.276 9 Y HN -0.248 7.468 8.280 -0.676 0.158 0.595 10 Y N 3.279 123.600 120.300 0.035 0.000 2.274 10 Y HA -0.397 4.204 4.550 0.085 0.000 0.290 10 Y C 1.195 177.123 175.900 0.048 0.000 1.145 10 Y CA 3.423 61.550 58.100 0.044 0.000 1.203 10 Y CB -0.235 38.219 38.460 -0.010 0.000 0.984 10 Y HN -0.431 7.910 8.280 0.102 0.000 0.533 11 c N -4.433 114.300 118.600 0.220 0.000 2.696 11 c HA 0.023 4.710 4.570 0.105 -0.054 0.264 11 c C 1.642 175.802 174.090 0.116 0.000 1.288 11 c CA 0.288 56.691 56.329 0.123 0.000 1.717 11 c CB -2.487 40.065 42.510 0.069 0.000 1.893 11 c HN 0.269 8.593 8.230 0.196 0.023 0.577 12 R N 1.592 122.182 120.500 0.151 0.000 2.223 12 R HA -0.083 4.311 4.340 0.091 0.000 0.198 12 R C 1.033 177.398 176.300 0.107 0.000 0.984 12 R CA 2.009 58.183 56.100 0.124 0.000 1.018 12 R CB -0.075 30.317 30.300 0.154 0.000 0.945 12 R HN -0.584 7.589 8.270 0.196 0.215 0.479 13 V N -2.973 117.024 119.914 0.139 0.000 2.725 13 V HA 0.036 4.194 4.120 0.063 0.000 0.247 13 V C 0.187 176.337 176.094 0.093 0.000 1.058 13 V CA 1.218 63.580 62.300 0.103 0.000 1.080 13 V CB 1.054 32.946 31.823 0.116 0.000 0.713 13 V HN -0.111 8.192 8.190 0.190 0.000 0.465 14 R N -4.069 116.500 120.500 0.114 0.000 2.455 14 R HA 0.134 4.511 4.340 0.061 0.000 0.256 14 R C -0.723 175.621 176.300 0.073 0.000 0.804 14 R CA -0.410 55.741 56.100 0.084 0.000 0.986 14 R CB -1.994 28.358 30.300 0.086 0.000 1.350 14 R HN -0.841 7.516 8.270 0.145 0.000 0.632 15 G N -0.383 108.461 108.800 0.073 0.000 2.467 15 G HA2 0.243 4.219 3.960 0.026 0.000 0.243 15 G HA3 0.243 4.289 3.960 0.047 -0.057 0.243 15 G C -1.190 173.723 174.900 0.021 0.000 1.521 15 G CA -0.322 44.803 45.100 0.042 0.000 1.055 15 G HN -0.618 7.648 8.290 0.086 0.076 0.553 16 G N -1.326 107.482 108.800 0.012 0.000 3.038 16 G HA2 0.387 4.352 3.960 0.010 0.000 0.168 16 G HA3 0.387 4.346 3.960 -0.001 0.000 0.168 16 G C -1.591 173.313 174.900 0.007 0.000 1.559 16 G CA 0.192 45.296 45.100 0.006 0.000 0.990 16 G HN -0.740 7.557 8.290 0.012 0.000 0.765 17 R N -0.901 119.599 120.500 0.001 0.000 2.875 17 R HA 0.535 4.878 4.340 0.005 0.000 0.251 17 R C -1.678 174.623 176.300 0.002 0.000 1.123 17 R CA -1.117 54.984 56.100 0.002 0.000 1.064 17 R CB 2.957 33.257 30.300 -0.001 0.000 1.205 17 R HN -0.199 8.069 8.270 -0.004 0.000 0.503 18 c N -1.436 117.165 118.600 0.003 0.000 2.498 18 c HA 0.692 5.399 4.570 0.001 -0.137 0.316 18 c C -0.292 173.798 174.090 0.000 0.000 1.209 18 c CA -0.930 55.401 56.329 0.002 0.000 1.518 18 c CB 1.871 44.385 42.510 0.007 0.000 2.147 18 c HN 0.139 8.371 8.230 0.003 0.000 0.483 19 A N 3.283 126.102 122.820 -0.002 0.000 2.294 19 A HA 0.417 4.735 4.320 -0.002 0.000 0.330 19 A C -0.581 177.003 177.584 -0.001 0.000 1.133 19 A CA -1.525 50.511 52.037 -0.002 0.000 0.836 19 A CB 2.046 21.043 19.000 -0.005 0.000 1.190 19 A HN 0.223 8.371 8.150 -0.002 0.000 0.492 20 V N -0.644 119.270 119.914 -0.001 0.000 2.535 20 V HA -0.355 3.765 4.120 0.001 0.000 0.246 20 V C 0.134 176.228 176.094 -0.001 0.000 1.045 20 V CA 2.742 65.041 62.300 -0.000 0.000 1.058 20 V CB 0.425 32.248 31.823 -0.000 0.000 0.689 20 V HN 0.482 8.671 8.190 -0.002 0.000 0.461 21 L N -6.800 114.422 121.223 -0.002 0.000 2.932 21 L HA 0.466 4.996 4.340 -0.002 -0.191 0.168 21 L C -0.747 176.120 176.870 -0.004 0.000 1.125 21 L CA 0.165 55.004 54.840 -0.003 0.000 0.868 21 L CB 1.603 43.660 42.059 -0.002 0.000 1.496 21 L HN -0.743 7.486 8.230 -0.002 0.000 0.519 22 S N -2.286 113.412 115.700 -0.005 0.000 2.537 22 S HA 0.172 4.638 4.470 -0.007 0.000 0.301 22 S C -0.325 174.270 174.600 -0.008 0.000 1.092 22 S CA -1.602 56.594 58.200 -0.006 0.000 1.048 22 S CB 1.780 64.976 63.200 -0.006 0.000 1.053 22 S HN -0.577 7.731 8.310 -0.004 0.000 0.501 23 c N 1.158 119.752 118.600 -0.010 0.000 2.767 23 c HA -0.138 4.425 4.570 -0.011 0.000 0.353 23 c C 0.468 174.552 174.090 -0.011 0.000 1.376 23 c CA 0.545 56.867 56.329 -0.012 0.000 2.284 23 c CB 0.039 42.539 42.510 -0.017 0.000 2.535 23 c HN 0.314 8.538 8.230 -0.011 0.000 0.745 24 L N 2.387 123.603 121.223 -0.012 0.000 2.334 24 L HA 0.444 4.779 4.340 -0.009 0.000 0.277 24 L C -0.398 176.466 176.870 -0.012 0.000 1.075 24 L CA -2.638 52.195 54.840 -0.010 0.000 0.804 24 L CB -0.220 41.833 42.059 -0.009 0.000 1.174 24 L HN -0.035 8.187 8.230 -0.013 0.000 0.438 25 P HA -0.076 4.338 4.420 -0.011 0.000 0.225 25 P C -0.464 176.830 177.300 -0.011 0.000 1.148 25 P CA 1.617 64.711 63.100 -0.010 0.000 0.779 25 P CB 0.219 31.914 31.700 -0.008 0.000 0.780 26 K N -4.180 116.214 120.400 -0.011 0.000 2.417 26 K HA 0.023 4.337 4.320 -0.010 0.000 0.196 26 K C -1.466 175.126 176.600 -0.014 0.000 1.023 26 K CA -0.092 56.188 56.287 -0.011 0.000 1.122 26 K CB 0.156 32.651 32.500 -0.009 0.000 0.850 26 K HN 0.177 8.369 8.250 -0.010 0.053 0.521 27 E N -3.797 116.393 120.200 -0.017 0.000 2.392 27 E HA 0.331 4.751 4.350 -0.023 -0.083 0.279 27 E C -2.072 174.512 176.600 -0.027 0.000 0.964 27 E CA -1.614 54.773 56.400 -0.022 0.000 0.777 27 E CB 3.567 33.255 29.700 -0.021 0.000 1.249 27 E HN -0.404 7.758 8.360 -0.016 0.188 0.449 28 E N -1.257 118.921 120.200 -0.036 0.000 2.232 28 E HA 0.261 4.589 4.350 -0.036 0.000 0.265 28 E C -0.920 175.646 176.600 -0.056 0.000 1.001 28 E CA -1.679 54.694 56.400 -0.044 0.000 0.870 28 E CB 1.550 31.219 29.700 -0.051 0.000 1.175 28 E HN -0.155 8.181 8.360 -0.039 0.000 0.407 29 Q N 1.093 120.858 119.800 -0.058 0.000 2.243 29 Q HA 0.598 5.227 4.340 -0.058 -0.324 0.252 29 Q C 0.039 175.974 176.000 -0.108 0.000 0.909 29 Q CA 0.023 55.787 55.803 -0.065 0.000 0.922 29 Q CB 1.157 29.868 28.738 -0.045 0.000 1.215 29 Q HN 0.399 8.638 8.270 -0.051 0.000 0.427 30 I N -1.883 118.610 120.570 -0.130 0.000 4.312 30 I HA 0.405 4.381 4.170 -0.322 0.000 0.324 30 I C -1.314 174.717 176.117 -0.143 0.000 1.298 30 I CA -0.648 60.501 61.300 -0.251 0.000 1.231 30 I CB 1.623 39.424 38.000 -0.331 0.000 1.152 30 I HN -0.090 8.065 8.210 -0.091 0.000 0.421 31 G N -2.457 106.317 108.800 -0.043 0.000 2.342 31 G HA2 0.040 4.013 3.960 0.021 0.000 0.297 31 G HA3 0.040 4.039 3.960 0.065 0.000 0.297 31 G C -2.559 172.345 174.900 0.006 0.000 1.313 31 G CA 0.205 45.315 45.100 0.018 0.000 0.830 31 G HN -0.968 7.292 8.290 -0.049 0.000 0.506 32 K N -0.970 119.434 120.400 0.007 0.000 2.276 32 K HA 0.272 4.592 4.320 0.000 0.000 0.283 32 K C -0.646 175.962 176.600 0.014 0.000 1.044 32 K CA -0.753 55.537 56.287 0.004 0.000 0.944 32 K CB 0.286 32.784 32.500 -0.003 0.000 1.012 32 K HN -0.297 7.957 8.250 0.006 0.000 0.472 33 c N 5.123 123.730 118.600 0.012 0.000 2.754 33 c HA 0.111 4.696 4.570 0.025 0.000 0.276 33 c C -0.230 173.869 174.090 0.016 0.000 1.264 33 c CA 0.040 56.379 56.329 0.017 0.000 1.700 33 c CB -1.661 40.856 42.510 0.012 0.000 1.885 33 c HN 0.655 8.826 8.230 0.006 0.062 0.607 34 S N -1.069 114.639 115.700 0.013 0.000 5.007 34 S HA 0.081 4.561 4.470 0.016 0.000 0.151 34 S C -0.436 174.171 174.600 0.011 0.000 1.182 34 S CA 1.313 59.520 58.200 0.013 0.000 1.145 34 S CB 0.561 63.766 63.200 0.009 0.000 2.073 34 S HN -0.140 8.095 8.310 0.011 0.082 0.745 35 T N -1.367 113.191 114.554 0.007 0.000 3.351 35 T HA 0.024 4.376 4.350 0.004 0.000 0.267 35 T C -1.210 173.491 174.700 0.002 0.000 0.841 35 T CA 0.434 62.537 62.100 0.005 0.000 0.827 35 T CB 1.296 70.168 68.868 0.007 0.000 1.230 35 T HN -0.385 7.858 8.240 0.005 0.000 0.696 36 R N 1.393 121.894 120.500 0.002 0.000 2.879 36 R HA 0.152 4.492 4.340 -0.001 0.000 0.291 36 R C -0.435 175.865 176.300 0.000 0.000 1.246 36 R CA 0.212 56.312 56.100 0.000 0.000 1.083 36 R CB 1.019 31.319 30.300 0.001 0.000 1.274 36 R HN -0.551 7.720 8.270 0.003 0.000 0.393 37 G N 3.228 112.028 108.800 -0.001 0.000 2.201 37 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.212 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.212 37 G C -2.248 172.651 174.900 -0.001 0.000 0.994 37 G CA -0.135 44.964 45.100 -0.001 0.000 0.644 37 G HN 0.295 8.584 8.290 -0.002 0.000 0.508 38 R N -1.565 118.935 120.500 -0.001 0.000 2.888 38 R HA 0.227 4.566 4.340 -0.001 0.000 0.266 38 R C -1.575 174.724 176.300 -0.002 0.000 1.020 38 R CA -1.069 55.030 56.100 -0.000 0.000 0.963 38 R CB 3.188 33.489 30.300 0.002 0.000 1.197 38 R HN -0.387 7.822 8.270 -0.000 0.061 0.481 39 K N -2.514 117.884 120.400 -0.003 0.000 2.533 39 K HA 0.346 4.778 4.320 -0.003 -0.114 0.284 39 K C -2.346 174.251 176.600 -0.005 0.000 1.025 39 K CA -0.959 55.325 56.287 -0.005 0.000 0.900 39 K CB 3.705 36.199 32.500 -0.010 0.000 1.519 39 K HN -0.127 8.121 8.250 -0.002 0.000 0.432 40 c N 0.831 119.426 118.600 -0.009 0.000 2.382 40 c HA 0.730 5.430 4.570 -0.005 -0.134 0.327 40 c C -1.421 172.654 174.090 -0.025 0.000 1.250 40 c CA -1.541 54.782 56.329 -0.011 0.000 1.707 40 c CB 0.461 42.969 42.510 -0.003 0.000 2.272 40 c HN 0.432 8.654 8.230 -0.013 0.000 0.506 41 c N 7.669 126.255 118.600 -0.022 0.000 2.507 41 c HA 1.106 5.941 4.570 -0.039 -0.288 0.319 41 c C -1.501 172.572 174.090 -0.028 0.000 1.208 41 c CA -2.351 53.961 56.329 -0.029 0.000 1.619 41 c CB 2.916 45.413 42.510 -0.021 0.000 2.230 41 c HN 0.475 8.696 8.230 -0.014 0.000 0.492 42 R N -0.171 120.307 120.500 -0.037 0.000 2.439 42 R HA 0.386 4.712 4.340 -0.023 0.000 0.310 42 R C -0.574 175.709 176.300 -0.028 0.000 0.955 42 R CA -1.862 54.218 56.100 -0.033 0.000 0.853 42 R CB 1.871 32.144 30.300 -0.046 0.000 1.171 42 R HN 0.769 9.012 8.270 -0.045 0.000 0.449 43 R N 5.048 125.537 120.500 -0.019 0.000 2.537 43 R HA -0.188 4.363 4.340 -0.016 -0.220 0.281 43 R C 0.019 176.308 176.300 -0.017 0.000 0.988 43 R CA 1.134 57.225 56.100 -0.016 0.000 1.077 43 R CB 0.671 30.964 30.300 -0.010 0.000 0.932 43 R HN 0.520 8.781 8.270 -0.015 0.000 0.409 44 K N 6.662 127.052 120.400 -0.017 0.000 2.401 44 K HA -0.161 4.147 4.320 -0.020 0.000 0.278 44 K C -0.683 175.909 176.600 -0.012 0.000 1.018 44 K CA 1.253 57.531 56.287 -0.016 0.000 0.981 44 K CB 0.290 32.781 32.500 -0.015 0.000 0.933 44 K HN -0.424 7.816 8.250 -0.016 0.000 0.477 45 K N 0.000 120.393 120.400 -0.011 0.000 2.780 45 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 45 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 45 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 45 K HN 0.000 8.242 8.250 -0.014 0.000 0.543