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 2koz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcNDRDcSLD cIMKGYNTGS cVRGScQcRR TSG 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 A HA 0.000 4.322 4.320 0.003 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 c N 0.870 119.473 118.600 0.004 0.000 2.576 2 c HA -0.062 4.511 4.570 0.005 0.000 0.267 2 c C -0.550 173.542 174.090 0.004 0.000 1.364 2 c CA -2.288 54.043 56.329 0.004 0.000 1.723 2 c CB -1.505 41.006 42.510 0.002 0.000 1.778 2 c HN 0.236 8.468 8.230 0.003 0.000 0.572 3 N N 0.820 119.522 118.700 0.004 0.000 2.237 3 N HA -0.250 4.491 4.740 0.002 0.000 0.245 3 N C 0.887 176.401 175.510 0.005 0.000 1.239 3 N CA 1.030 54.082 53.050 0.004 0.000 0.842 3 N CB -0.567 37.922 38.487 0.004 0.000 1.089 3 N HN -0.210 8.101 8.380 0.004 0.071 0.454 4 D N 0.551 120.953 120.400 0.005 0.000 2.309 4 D HA -0.348 4.297 4.640 0.007 0.000 0.212 4 D C 1.690 177.995 176.300 0.009 0.000 0.968 4 D CA 2.721 56.725 54.000 0.007 0.000 0.882 4 D CB -0.272 40.531 40.800 0.005 0.000 0.918 4 D HN 0.328 8.700 8.370 0.003 0.000 0.503 5 R N -0.523 119.982 120.500 0.008 0.000 2.082 5 R HA -0.292 4.053 4.340 0.009 0.000 0.228 5 R C 1.969 178.275 176.300 0.011 0.000 1.140 5 R CA 4.010 60.115 56.100 0.009 0.000 0.920 5 R CB -0.469 29.835 30.300 0.007 0.000 0.828 5 R HN -0.010 8.207 8.270 0.006 0.057 0.430 6 D N -1.032 119.374 120.400 0.011 0.000 2.224 6 D HA -0.092 4.556 4.640 0.013 0.000 0.205 6 D C 2.248 178.558 176.300 0.018 0.000 0.965 6 D CA 3.660 57.668 54.000 0.013 0.000 0.852 6 D CB 0.091 40.897 40.800 0.011 0.000 0.947 6 D HN -0.559 7.989 8.370 0.009 -0.172 0.494 7 c N 0.244 118.854 118.600 0.017 0.000 2.473 7 c HA -0.139 4.446 4.570 0.025 0.000 0.279 7 c C 1.623 175.732 174.090 0.030 0.000 1.250 7 c CA 2.846 59.188 56.329 0.022 0.000 1.713 7 c CB -1.667 40.851 42.510 0.013 0.000 2.066 7 c HN -0.206 8.011 8.230 0.013 0.021 0.474 8 S N 1.823 117.538 115.700 0.025 0.000 2.353 8 S HA -0.392 4.101 4.470 0.038 0.000 0.222 8 S C 1.833 176.455 174.600 0.038 0.000 1.035 8 S CA 3.932 62.151 58.200 0.032 0.000 1.025 8 S CB -0.716 62.497 63.200 0.022 0.000 0.902 8 S HN -0.029 8.155 8.310 0.019 0.137 0.440 9 L N 1.670 122.909 121.223 0.027 0.000 1.997 9 L HA -0.478 3.875 4.340 0.021 0.000 0.216 9 L C 1.957 178.844 176.870 0.030 0.000 1.074 9 L CA 4.009 58.864 54.840 0.024 0.000 0.763 9 L CB -0.161 41.908 42.059 0.017 0.000 0.890 9 L HN -0.612 7.631 8.230 0.022 0.000 0.434 10 D N -1.501 118.919 120.400 0.035 0.000 2.144 10 D HA -0.209 4.447 4.640 0.028 0.000 0.199 10 D C 2.283 178.626 176.300 0.072 0.000 0.984 10 D CA 3.136 57.160 54.000 0.041 0.000 0.834 10 D CB -0.136 40.689 40.800 0.042 0.000 0.955 10 D HN -0.413 7.976 8.370 0.032 0.000 0.465 11 c N -0.312 118.349 118.600 0.101 0.000 2.429 11 c HA -0.255 4.504 4.570 0.315 0.000 0.277 11 c C 2.138 176.330 174.090 0.170 0.000 1.262 11 c CA 4.264 60.713 56.329 0.200 0.000 1.733 11 c CB -1.217 41.379 42.510 0.144 0.000 2.010 11 c HN 0.175 8.250 8.230 0.076 0.201 0.483 12 I N -1.181 119.441 120.570 0.087 0.000 2.493 12 I HA -0.440 3.919 4.170 0.063 -0.151 0.254 12 I C 1.548 177.663 176.117 -0.003 0.000 1.160 12 I CA 3.675 65.003 61.300 0.046 0.000 1.445 12 I CB 0.100 38.120 38.000 0.033 0.000 1.086 12 I HN 0.204 8.457 8.210 0.072 0.000 0.433 13 M N -1.948 117.648 119.600 -0.005 0.000 2.248 13 M HA -0.335 4.122 4.480 -0.038 0.000 0.265 13 M C 1.811 178.060 176.300 -0.086 0.000 1.079 13 M CA 1.566 56.845 55.300 -0.035 0.000 1.150 13 M CB 0.254 32.846 32.600 -0.014 0.000 1.366 13 M HN -0.625 7.547 8.290 0.019 0.130 0.433 14 K N -3.239 117.106 120.400 -0.092 0.000 2.113 14 K HA -0.290 3.952 4.320 -0.129 0.000 0.208 14 K C 1.119 177.455 176.600 -0.440 0.000 1.047 14 K CA 2.112 58.278 56.287 -0.202 0.000 0.928 14 K CB 0.356 32.798 32.500 -0.097 0.000 0.716 14 K HN 0.426 8.553 8.250 -0.021 0.110 0.446 15 G N -5.195 103.302 108.800 -0.506 0.000 2.902 15 G HA2 -0.167 3.633 3.960 -0.265 0.000 0.215 15 G HA3 -0.167 3.452 3.960 -0.568 0.000 0.215 15 G C -0.664 173.968 174.900 -0.448 0.000 0.976 15 G CA -0.345 44.463 45.100 -0.486 0.000 0.794 15 G HN -0.657 7.408 8.290 -0.349 0.016 0.557 16 Y N -1.842 118.458 120.300 -0.000 0.000 2.780 16 Y HA 0.158 4.708 4.550 -0.000 0.000 0.449 16 Y C -0.130 175.770 175.900 -0.000 0.000 1.395 16 Y CA -1.285 56.815 58.100 -0.000 0.000 1.864 16 Y CB 0.696 39.156 38.460 -0.000 0.000 1.728 16 Y HN -0.674 7.225 8.280 -0.636 0.000 0.686 17 N N -2.402 116.420 118.700 0.203 0.000 2.372 17 N HA 0.042 4.825 4.740 0.072 0.000 0.242 17 N C -0.300 175.259 175.510 0.081 0.000 1.124 17 N CA 0.317 53.426 53.050 0.098 0.000 0.824 17 N CB 3.887 42.417 38.487 0.073 0.000 1.468 17 N HN -0.042 8.491 8.380 0.254 0.000 0.470 18 T N -2.100 112.505 114.554 0.085 0.000 2.739 18 T HA 0.188 4.570 4.350 0.052 0.000 0.303 18 T C -2.782 171.939 174.700 0.035 0.000 1.389 18 T CA -1.301 60.830 62.100 0.051 0.000 1.001 18 T CB 1.712 70.598 68.868 0.029 0.000 1.436 18 T HN -0.513 7.788 8.240 0.102 0.000 0.500 19 G N -0.327 108.484 108.800 0.019 0.000 2.548 19 G HA2 0.561 4.489 3.960 -0.025 0.000 0.301 19 G HA3 0.561 4.642 3.960 0.002 -0.121 0.301 19 G C -2.588 172.310 174.900 -0.003 0.000 1.349 19 G CA 0.189 45.287 45.100 -0.003 0.000 0.792 19 G HN 0.016 8.319 8.290 0.021 0.000 0.481 20 S N -2.030 113.663 115.700 -0.010 0.000 2.672 20 S HA 0.328 4.797 4.470 -0.001 0.000 0.271 20 S C -1.579 173.016 174.600 -0.008 0.000 1.171 20 S CA -0.952 57.244 58.200 -0.007 0.000 0.817 20 S CB 3.828 67.023 63.200 -0.009 0.000 1.150 20 S HN -0.079 8.220 8.310 -0.020 0.000 0.478 21 c N 2.971 121.568 118.600 -0.005 0.000 2.514 21 c HA 0.500 5.342 4.570 -0.004 -0.275 0.392 21 c C 0.056 174.141 174.090 -0.009 0.000 1.294 21 c CA -0.931 55.395 56.329 -0.005 0.000 1.957 21 c CB -0.524 41.984 42.510 -0.003 0.000 2.541 21 c HN 0.320 8.548 8.230 -0.004 0.000 0.569 22 V N 8.192 128.100 119.914 -0.010 0.000 2.483 22 V HA 0.167 4.280 4.120 -0.012 0.000 0.297 22 V C -0.663 175.426 176.094 -0.009 0.000 1.027 22 V CA -1.234 61.059 62.300 -0.012 0.000 0.855 22 V CB 2.511 34.324 31.823 -0.018 0.000 0.995 22 V HN 0.065 8.159 8.190 -0.009 0.090 0.424 23 R N 7.934 128.430 120.500 -0.008 0.000 3.701 23 R HA -0.421 3.916 4.340 -0.005 0.000 0.276 23 R C -0.003 176.294 176.300 -0.005 0.000 1.150 23 R CA 0.963 57.059 56.100 -0.006 0.000 0.763 23 R CB -1.597 28.699 30.300 -0.007 0.000 1.147 23 R HN 1.013 9.278 8.270 -0.008 0.000 0.489 24 G N -5.641 103.157 108.800 -0.004 0.000 2.140 24 G HA2 -0.376 3.582 3.960 -0.002 0.000 0.211 24 G HA3 -0.376 3.582 3.960 -0.002 0.000 0.211 24 G C -0.749 174.150 174.900 -0.002 0.000 1.013 24 G CA -0.213 44.886 45.100 -0.002 0.000 0.705 24 G HN 0.046 8.288 8.290 -0.005 0.045 0.508 25 S N -1.263 114.435 115.700 -0.004 0.000 2.998 25 S HA 0.335 4.804 4.470 -0.000 0.000 0.307 25 S C -2.264 172.334 174.600 -0.003 0.000 1.063 25 S CA -1.423 56.776 58.200 -0.003 0.000 0.895 25 S CB 3.083 66.279 63.200 -0.006 0.000 1.362 25 S HN -0.127 8.124 8.310 -0.005 0.057 0.657 26 c N 1.201 119.799 118.600 -0.004 0.000 2.620 26 c HA 0.557 5.338 4.570 -0.005 -0.214 0.356 26 c C -1.910 172.172 174.090 -0.014 0.000 1.082 26 c CA -0.728 55.599 56.329 -0.003 0.000 1.293 26 c CB 0.505 43.020 42.510 0.009 0.000 1.836 26 c HN 0.038 8.265 8.230 -0.004 0.000 0.453 27 Q N 5.852 125.633 119.800 -0.031 0.000 2.297 27 Q HA 0.497 4.792 4.340 -0.076 0.000 0.269 27 Q C -1.428 174.515 176.000 -0.094 0.000 1.051 27 Q CA -1.891 53.870 55.803 -0.070 0.000 0.869 27 Q CB 4.312 33.006 28.738 -0.073 0.000 1.346 27 Q HN 0.121 8.375 8.270 -0.026 0.000 0.457 28 c N -1.719 116.758 118.600 -0.205 0.000 2.595 28 c HA 0.806 5.471 4.570 -0.083 -0.145 0.338 28 c C -0.450 173.463 174.090 -0.295 0.000 1.219 28 c CA -1.483 54.707 56.329 -0.231 0.000 1.811 28 c CB 3.333 45.639 42.510 -0.339 0.000 2.313 28 c HN 0.334 8.394 8.230 -0.283 0.000 0.499 29 R N -0.075 120.334 120.500 -0.153 0.000 2.548 29 R HA 0.280 4.522 4.340 -0.163 0.000 0.280 29 R C -1.577 174.724 176.300 0.001 0.000 1.061 29 R CA -0.958 55.080 56.100 -0.103 0.000 0.915 29 R CB 3.934 34.198 30.300 -0.059 0.000 1.210 29 R HN 0.944 9.080 8.270 -0.052 0.103 0.442 30 R N 2.430 122.946 120.500 0.026 0.000 2.500 30 R HA 0.179 4.588 4.340 0.116 0.000 0.277 30 R C -0.285 176.041 176.300 0.042 0.000 1.026 30 R CA -0.383 55.766 56.100 0.083 0.000 1.058 30 R CB 1.413 31.783 30.300 0.117 0.000 1.078 30 R HN 0.341 8.603 8.270 -0.013 0.000 0.509 31 T N 0.245 114.824 114.554 0.042 0.000 3.336 31 T HA 0.180 4.541 4.350 0.019 0.000 0.384 31 T C -0.535 174.179 174.700 0.023 0.000 1.704 31 T CA -0.451 61.664 62.100 0.026 0.000 1.334 31 T CB -1.144 67.737 68.868 0.023 0.000 1.131 31 T HN 0.171 8.442 8.240 0.052 0.000 0.684 32 S N 2.997 118.711 115.700 0.022 0.000 2.578 32 S HA 0.288 4.767 4.470 0.015 0.000 0.272 32 S C -0.637 173.973 174.600 0.016 0.000 1.145 32 S CA -0.468 57.743 58.200 0.019 0.000 0.835 32 S CB 1.354 64.568 63.200 0.023 0.000 1.104 32 S HN 0.107 8.431 8.310 0.022 0.000 0.458 33 G N 0.000 108.808 108.800 0.013 0.000 5.446 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 33 G CA 0.000 45.106 45.100 0.010 0.000 0.502 33 G HN 0.000 8.297 8.290 0.012 0.000 0.925