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 1sco_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVIINVKcKI SRQcLEPcKK AGMRFGKcMN GKcHcTPK 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.880 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 2 V N 5.612 125.501 119.914 -0.041 0.000 2.445 2 V HA 0.261 4.349 4.120 -0.053 0.000 0.283 2 V C -1.250 174.790 176.094 -0.090 0.000 1.014 2 V CA -0.484 61.783 62.300 -0.055 0.000 0.852 2 V CB 2.214 34.010 31.823 -0.046 0.000 1.021 2 V HN 0.249 8.420 8.190 -0.032 0.000 0.435 3 I N 6.316 126.802 120.570 -0.139 0.000 2.499 3 I HA 0.256 4.207 4.170 -0.366 0.000 0.296 3 I C 0.102 176.107 176.117 -0.187 0.000 0.992 3 I CA -2.675 58.457 61.300 -0.280 0.000 1.297 3 I CB 0.782 38.553 38.000 -0.382 0.000 1.410 3 I HN 0.054 8.199 8.210 -0.108 0.000 0.507 4 I N 0.927 121.385 120.570 -0.187 0.000 2.686 4 I HA 0.470 4.592 4.170 -0.080 0.000 0.295 4 I C -1.689 174.384 176.117 -0.074 0.000 1.114 4 I CA -1.587 59.656 61.300 -0.095 0.000 1.038 4 I CB 3.337 41.304 38.000 -0.055 0.000 1.238 4 I HN 0.600 8.656 8.210 -0.257 0.000 0.420 5 N N 5.098 123.773 118.700 -0.042 0.000 3.234 5 N HA 0.154 4.889 4.740 -0.008 0.000 0.272 5 N C -1.313 174.196 175.510 -0.002 0.000 1.254 5 N CA -0.466 52.574 53.050 -0.016 0.000 1.087 5 N CB -0.403 38.077 38.487 -0.012 0.000 1.356 5 N HN 0.248 8.606 8.380 -0.038 0.000 0.511 6 V N 0.863 120.779 119.914 0.005 0.000 2.680 6 V HA 0.078 4.202 4.120 0.006 0.000 0.309 6 V C -0.922 175.183 176.094 0.018 0.000 1.052 6 V CA -1.864 60.441 62.300 0.009 0.000 0.908 6 V CB 3.596 35.422 31.823 0.006 0.000 1.001 6 V HN -0.683 7.511 8.190 0.007 0.000 0.431 7 K N 6.169 126.578 120.400 0.015 0.000 2.245 7 K HA -0.109 4.376 4.320 0.021 -0.153 0.281 7 K C -0.303 176.308 176.600 0.018 0.000 1.079 7 K CA 0.101 56.398 56.287 0.017 0.000 1.000 7 K CB -1.314 31.194 32.500 0.013 0.000 1.038 7 K HN 0.102 8.358 8.250 0.011 0.000 0.430 8 c N 4.954 123.569 118.600 0.025 0.000 2.480 8 c HA 0.084 4.666 4.570 0.021 0.000 0.358 8 c C -1.099 173.002 174.090 0.020 0.000 1.309 8 c CA -1.697 54.647 56.329 0.024 0.000 2.465 8 c CB 2.196 44.726 42.510 0.034 0.000 2.379 8 c HN -0.093 8.155 8.230 0.031 0.000 0.642 9 K N 0.636 121.046 120.400 0.017 0.000 2.412 9 K HA 0.176 4.504 4.320 0.013 0.000 0.201 9 K C -0.270 176.338 176.600 0.013 0.000 1.275 9 K CA -0.061 56.234 56.287 0.013 0.000 0.910 9 K CB 2.977 35.483 32.500 0.010 0.000 1.346 9 K HN -0.115 8.310 8.250 0.017 -0.165 0.490 10 I N -2.506 118.072 120.570 0.013 0.000 2.433 10 I HA 0.412 4.589 4.170 0.011 0.000 0.292 10 I C -0.000 176.127 176.117 0.017 0.000 1.001 10 I CA -1.548 59.760 61.300 0.013 0.000 1.119 10 I CB 2.649 40.655 38.000 0.010 0.000 1.289 10 I HN -0.565 7.904 8.210 0.014 -0.250 0.438 11 S N 5.711 121.421 115.700 0.017 0.000 2.419 11 S HA -0.359 4.129 4.470 0.030 0.000 0.235 11 S C 1.763 176.376 174.600 0.023 0.000 1.019 11 S CA 2.740 60.953 58.200 0.022 0.000 0.982 11 S CB -0.138 63.073 63.200 0.018 0.000 0.789 11 S HN 0.540 8.857 8.310 0.012 0.000 0.490 12 R N 0.853 121.363 120.500 0.017 0.000 2.092 12 R HA -0.271 4.080 4.340 0.019 0.000 0.231 12 R C 1.557 177.867 176.300 0.018 0.000 1.119 12 R CA 2.913 59.023 56.100 0.017 0.000 0.970 12 R CB -0.547 29.760 30.300 0.012 0.000 0.864 12 R HN 0.264 8.529 8.270 0.013 0.013 0.440 13 Q N -2.019 117.791 119.800 0.016 0.000 2.230 13 Q HA -0.064 4.422 4.340 0.014 -0.138 0.202 13 Q C 1.693 177.704 176.000 0.018 0.000 0.963 13 Q CA 2.361 58.174 55.803 0.015 0.000 0.866 13 Q CB -0.643 28.102 28.738 0.013 0.000 0.931 13 Q HN -0.254 7.920 8.270 0.016 0.106 0.452 14 c N -1.620 116.994 118.600 0.024 0.000 2.514 14 c HA 0.110 4.693 4.570 0.023 0.000 0.271 14 c C 1.647 175.756 174.090 0.031 0.000 1.399 14 c CA 1.669 58.015 56.329 0.028 0.000 1.765 14 c CB -1.031 41.501 42.510 0.038 0.000 1.893 14 c HN -0.353 7.892 8.230 0.026 0.000 0.531 15 L N 1.900 123.142 121.223 0.032 0.000 2.056 15 L HA -0.262 4.105 4.340 0.045 0.000 0.207 15 L C 1.369 178.255 176.870 0.028 0.000 1.078 15 L CA 3.362 58.223 54.840 0.035 0.000 0.749 15 L CB -0.386 41.693 42.059 0.034 0.000 0.901 15 L HN -0.131 8.003 8.230 0.029 0.114 0.433 16 E N -1.057 119.155 120.200 0.021 0.000 2.012 16 E HA -0.192 4.168 4.350 0.017 0.000 0.197 16 E C -0.320 176.289 176.600 0.014 0.000 1.007 16 E CA 5.206 61.615 56.400 0.016 0.000 0.816 16 E CB -2.812 26.895 29.700 0.013 0.000 0.762 16 E HN -0.316 8.055 8.360 0.020 0.000 0.451 17 P HA -0.055 4.369 4.420 0.007 0.000 0.220 17 P C 1.279 178.584 177.300 0.009 0.000 1.148 17 P CA 2.238 65.343 63.100 0.009 0.000 0.803 17 P CB -0.460 31.244 31.700 0.007 0.000 0.782 18 c N -1.112 117.497 118.600 0.015 0.000 2.422 18 c HA -0.273 4.302 4.570 0.008 0.000 0.279 18 c C 2.439 176.538 174.090 0.014 0.000 1.305 18 c CA 4.528 60.867 56.329 0.016 0.000 1.757 18 c CB -1.576 40.953 42.510 0.032 0.000 1.962 18 c HN -0.272 7.959 8.230 0.020 0.010 0.499 19 K N 1.141 121.552 120.400 0.018 0.000 2.025 19 K HA -0.271 4.059 4.320 0.016 0.000 0.207 19 K C 1.793 178.398 176.600 0.008 0.000 1.049 19 K CA 2.690 58.986 56.287 0.015 0.000 0.933 19 K CB -0.328 32.183 32.500 0.019 0.000 0.714 19 K HN -0.085 8.076 8.250 0.020 0.101 0.438 20 K N -1.339 119.065 120.400 0.006 0.000 2.059 20 K HA -0.280 4.041 4.320 0.003 0.000 0.212 20 K C 2.268 178.867 176.600 -0.001 0.000 1.050 20 K CA 2.692 58.981 56.287 0.003 0.000 0.927 20 K CB -0.047 32.454 32.500 0.003 0.000 0.714 20 K HN -0.519 7.736 8.250 0.009 0.000 0.447 21 A N -3.066 119.752 122.820 -0.003 0.000 1.877 21 A HA -0.106 4.210 4.320 -0.008 0.000 0.216 21 A C 0.249 177.827 177.584 -0.010 0.000 1.186 21 A CA 1.116 53.148 52.037 -0.008 0.000 0.620 21 A CB 0.965 19.958 19.000 -0.011 0.000 0.822 21 A HN -0.317 7.833 8.150 -0.001 0.000 0.443 22 G N -3.630 105.165 108.800 -0.010 0.000 2.743 22 G HA2 -0.206 3.807 3.960 -0.007 0.000 0.192 22 G HA3 -0.206 3.745 3.960 -0.016 0.000 0.192 22 G C -1.998 172.887 174.900 -0.025 0.000 1.077 22 G CA -0.501 44.591 45.100 -0.013 0.000 0.956 22 G HN -0.434 7.790 8.290 -0.005 0.063 0.556 23 M N 0.066 119.655 119.600 -0.019 0.000 2.404 23 M HA 0.314 4.806 4.480 -0.069 -0.053 0.338 23 M C -0.550 175.729 176.300 -0.035 0.000 1.150 23 M CA -1.742 53.534 55.300 -0.039 0.000 1.016 23 M CB 1.385 33.976 32.600 -0.015 0.000 1.672 23 M HN -0.584 7.703 8.290 -0.004 0.000 0.448 24 R N 2.177 122.606 120.500 -0.117 0.000 2.073 24 R HA -0.121 4.223 4.340 0.007 0.000 0.229 24 R C 0.253 176.633 176.300 0.133 0.000 1.120 24 R CA 2.531 58.585 56.100 -0.076 0.000 0.967 24 R CB 0.980 31.121 30.300 -0.265 0.000 0.862 24 R HN 0.238 8.331 8.270 -0.205 0.054 0.436 25 F N -3.152 116.806 119.950 0.013 0.000 2.538 25 F HA 0.201 4.736 4.527 0.013 0.000 0.325 25 F C -0.612 175.199 175.800 0.020 0.000 1.066 25 F CA -2.988 55.022 58.000 0.016 0.000 0.946 25 F CB 2.277 41.289 39.000 0.020 0.000 1.199 25 F HN -0.706 7.486 8.300 -0.179 0.000 0.473 26 G N 0.188 109.123 108.800 0.226 0.000 3.003 26 G HA2 0.161 4.196 3.960 0.125 0.000 0.293 26 G HA3 0.161 4.180 3.960 0.099 0.000 0.293 26 G C -1.661 173.303 174.900 0.107 0.000 1.553 26 G CA -0.221 44.958 45.100 0.133 0.000 1.078 26 G HN 0.095 8.513 8.290 0.213 0.000 0.550 27 K N 3.981 124.452 120.400 0.118 0.000 2.378 27 K HA 0.462 4.811 4.320 0.049 0.000 0.252 27 K C -1.907 174.746 176.600 0.088 0.000 0.931 27 K CA -1.979 54.356 56.287 0.080 0.000 0.794 27 K CB 3.784 36.328 32.500 0.074 0.000 1.181 27 K HN -0.244 8.095 8.250 0.148 0.000 0.425 28 c N 3.359 121.992 118.600 0.056 0.000 2.411 28 c HA 0.455 5.095 4.570 0.117 0.000 0.330 28 c C -0.674 173.429 174.090 0.023 0.000 1.224 28 c CA -1.189 55.180 56.329 0.065 0.000 1.770 28 c CB 1.386 43.928 42.510 0.054 0.000 2.297 28 c HN 0.528 8.779 8.230 0.035 0.000 0.507 29 M N 5.513 125.119 119.600 0.011 0.000 2.268 29 M HA 0.181 4.639 4.480 -0.035 0.000 0.344 29 M C -0.790 175.511 176.300 0.001 0.000 1.106 29 M CA -2.037 53.243 55.300 -0.033 0.000 1.010 29 M CB 1.663 34.194 32.600 -0.115 0.000 1.649 29 M HN 0.139 8.468 8.290 0.064 0.000 0.443 30 N N 4.622 123.321 118.700 -0.002 0.000 2.278 30 N HA -0.432 4.315 4.740 0.012 0.000 0.287 30 N C 0.025 175.545 175.510 0.016 0.000 1.374 30 N CA 1.366 54.421 53.050 0.008 0.000 1.007 30 N CB -0.808 37.680 38.487 0.002 0.000 1.428 30 N HN 0.486 8.860 8.380 -0.011 0.000 0.489 31 G N 4.445 113.262 108.800 0.029 0.000 4.083 31 G HA2 -0.234 3.743 3.960 0.028 0.000 0.179 31 G HA3 -0.234 3.748 3.960 0.037 0.000 0.179 31 G C -1.782 173.151 174.900 0.055 0.000 2.061 31 G CA 0.348 45.469 45.100 0.036 0.000 1.122 31 G HN -0.390 7.920 8.290 0.033 0.000 0.350 32 K N 1.470 121.926 120.400 0.094 0.000 2.395 32 K HA 0.877 5.428 4.320 0.072 -0.188 0.247 32 K C -1.743 174.976 176.600 0.198 0.000 0.973 32 K CA -2.346 54.014 56.287 0.122 0.000 0.828 32 K CB 4.591 37.184 32.500 0.155 0.000 1.272 32 K HN -0.349 7.960 8.250 0.098 0.000 0.439 33 c N -0.046 118.630 118.600 0.128 0.000 2.341 33 c HA 0.283 4.977 4.570 0.207 0.000 0.338 33 c C -1.043 173.101 174.090 0.091 0.000 1.257 33 c CA -0.449 55.966 56.329 0.144 0.000 1.883 33 c CB 0.932 43.480 42.510 0.065 0.000 2.334 33 c HN 0.134 8.393 8.230 0.048 0.000 0.524 34 H N 3.190 122.279 119.070 0.032 0.000 2.860 34 H HA 0.336 4.910 4.556 0.030 0.000 0.312 34 H C -1.330 174.032 175.328 0.057 0.000 0.995 34 H CA -0.737 55.335 56.048 0.040 0.000 1.311 34 H CB 1.365 31.155 29.762 0.046 0.000 1.478 34 H HN 0.569 9.016 8.280 0.279 0.000 0.508 35 c N 5.098 123.746 118.600 0.079 0.000 2.470 35 c HA 0.416 5.165 4.570 0.133 -0.099 0.341 35 c C -1.069 173.037 174.090 0.027 0.000 1.190 35 c CA -1.161 55.214 56.329 0.076 0.000 1.904 35 c CB 3.187 45.720 42.510 0.039 0.000 2.354 35 c HN 0.383 8.617 8.230 0.007 0.000 0.509 36 T N -0.326 114.209 114.554 -0.031 0.000 2.841 36 T HA 0.470 4.761 4.350 -0.099 0.000 0.283 36 T C -2.649 171.930 174.700 -0.202 0.000 1.000 36 T CA -2.660 59.343 62.100 -0.162 0.000 0.977 36 T CB 0.825 69.456 68.868 -0.395 0.000 0.979 36 T HN 0.138 8.377 8.240 -0.003 0.000 0.446 37 P HA 0.033 4.397 4.420 -0.093 0.000 0.274 37 P C -1.125 176.080 177.300 -0.158 0.000 1.231 37 P CA -0.928 62.099 63.100 -0.123 0.000 0.790 37 P CB 1.166 32.814 31.700 -0.086 0.000 0.951 38 K N 0.000 120.332 120.400 -0.113 0.000 0.000 38 K HA 0.000 4.232 4.320 -0.146 0.000 0.000 38 K CA 0.000 56.225 56.287 -0.104 0.000 0.000 38 K CB 0.000 32.461 32.500 -0.065 0.000 0.000 38 K HN 0.000 8.201 8.250 -0.082 0.000 0.000