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 1xsw_2_A DATA FIRST_RESID 1 DATA SEQUENCE GVEINVKcSG SPQcLKPcKD AGMRFGKcMN RKcHcTPK 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.885 174.900 -0.026 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 V N 3.403 123.295 119.914 -0.037 0.000 2.370 2 V HA 0.224 4.320 4.120 -0.040 0.000 0.283 2 V C -1.422 174.626 176.094 -0.076 0.000 1.023 2 V CA -0.963 61.308 62.300 -0.047 0.000 0.857 2 V CB 1.863 33.660 31.823 -0.043 0.000 0.985 2 V HN -0.095 8.073 8.190 -0.036 0.000 0.443 3 E N 8.278 128.430 120.200 -0.080 0.000 2.263 3 E HA 0.210 4.456 4.350 -0.173 0.000 0.264 3 E C -1.545 174.999 176.600 -0.092 0.000 0.923 3 E CA -1.442 54.886 56.400 -0.121 0.000 0.802 3 E CB 2.622 32.251 29.700 -0.117 0.000 1.228 3 E HN 0.166 8.490 8.360 -0.060 0.000 0.417 4 I N -2.882 117.625 120.570 -0.105 0.000 2.752 4 I HA 0.252 4.393 4.170 -0.049 0.000 0.295 4 I C -2.617 173.471 176.117 -0.048 0.000 1.219 4 I CA -1.146 60.116 61.300 -0.064 0.000 1.030 4 I CB 4.103 42.070 38.000 -0.055 0.000 1.259 4 I HN -0.199 7.918 8.210 -0.155 0.000 0.423 5 N N 2.299 120.984 118.700 -0.025 0.000 2.443 5 N HA 0.183 5.120 4.740 -0.002 -0.198 0.269 5 N C -1.268 174.239 175.510 -0.004 0.000 0.985 5 N CA -0.929 52.116 53.050 -0.008 0.000 0.921 5 N CB 0.977 39.463 38.487 -0.001 0.000 1.195 5 N HN -0.009 8.357 8.380 -0.024 0.000 0.492 6 V N 0.704 120.619 119.914 0.002 0.000 2.925 6 V HA 0.077 4.197 4.120 0.000 0.000 0.311 6 V C -1.290 174.809 176.094 0.008 0.000 1.104 6 V CA -1.738 60.563 62.300 0.002 0.000 0.954 6 V CB 4.053 35.875 31.823 -0.002 0.000 1.022 6 V HN -0.463 7.825 8.190 0.007 -0.093 0.427 7 K N 5.276 125.680 120.400 0.007 0.000 2.338 7 K HA 0.003 4.442 4.320 0.011 -0.112 0.290 7 K C -1.567 175.039 176.600 0.009 0.000 1.069 7 K CA -0.057 56.236 56.287 0.009 0.000 0.941 7 K CB -0.501 32.003 32.500 0.006 0.000 1.023 7 K HN 0.049 8.302 8.250 0.004 0.000 0.477 8 c N 2.508 121.116 118.600 0.013 0.000 3.080 8 c HA 0.290 4.867 4.570 0.011 0.000 0.307 8 c C -2.753 171.346 174.090 0.015 0.000 1.311 8 c CA -1.804 54.534 56.329 0.014 0.000 1.533 8 c CB 3.001 45.521 42.510 0.018 0.000 1.970 8 c HN -0.089 8.151 8.230 0.016 0.000 0.467 9 S N 1.365 117.073 115.700 0.014 0.000 2.478 9 S HA 0.119 4.596 4.470 0.013 0.000 0.312 9 S C -0.436 174.173 174.600 0.015 0.000 1.094 9 S CA -0.595 57.612 58.200 0.013 0.000 1.081 9 S CB 1.069 64.275 63.200 0.010 0.000 1.007 9 S HN 0.154 8.595 8.310 0.013 -0.123 0.475 10 G N 4.596 113.405 108.800 0.015 0.000 2.785 10 G HA2 -0.345 3.624 3.960 0.015 0.000 0.685 10 G HA3 -0.345 3.625 3.960 0.016 0.000 0.685 10 G C 0.072 174.986 174.900 0.023 0.000 1.480 10 G CA -0.361 44.749 45.100 0.017 0.000 0.915 10 G HN -0.209 8.090 8.290 0.014 0.000 0.576 11 S N 1.292 117.007 115.700 0.025 0.000 2.345 11 S HA -0.188 4.393 4.470 0.038 -0.088 0.220 11 S C 0.608 175.234 174.600 0.043 0.000 1.031 11 S CA 3.504 61.725 58.200 0.035 0.000 0.996 11 S CB -0.942 62.278 63.200 0.033 0.000 0.882 11 S HN 0.280 8.603 8.310 0.021 0.000 0.445 12 P HA -0.211 4.241 4.420 0.054 0.000 0.218 12 P C 1.388 178.707 177.300 0.032 0.000 1.148 12 P CA 2.703 65.828 63.100 0.041 0.000 0.822 12 P CB -0.488 31.232 31.700 0.033 0.000 0.784 13 Q N -2.487 117.329 119.800 0.025 0.000 2.369 13 Q HA -0.126 4.224 4.340 0.016 0.000 0.206 13 Q C 2.005 178.016 176.000 0.019 0.000 0.963 13 Q CA 2.367 58.181 55.803 0.019 0.000 0.894 13 Q CB -0.058 28.689 28.738 0.016 0.000 0.965 13 Q HN 0.262 8.526 8.270 0.025 0.021 0.475 14 c N 0.445 119.062 118.600 0.027 0.000 2.437 14 c HA -0.150 4.434 4.570 0.023 0.000 0.283 14 c C 1.739 175.840 174.090 0.018 0.000 1.424 14 c CA 2.455 58.801 56.329 0.029 0.000 1.782 14 c CB -1.854 40.686 42.510 0.050 0.000 1.833 14 c HN -0.123 7.956 8.230 0.033 0.171 0.532 15 L N -1.004 120.228 121.223 0.015 0.000 2.083 15 L HA -0.341 3.989 4.340 -0.016 0.000 0.209 15 L C 0.437 177.297 176.870 -0.017 0.000 1.083 15 L CA 2.550 57.387 54.840 -0.005 0.000 0.752 15 L CB 0.116 42.175 42.059 0.001 0.000 0.899 15 L HN -0.625 7.456 8.230 0.023 0.163 0.433 16 K N -3.758 116.637 120.400 -0.007 0.000 2.001 16 K HA -0.102 4.209 4.320 -0.016 0.000 0.208 16 K C 0.739 177.331 176.600 -0.014 0.000 1.048 16 K CA 3.421 59.701 56.287 -0.011 0.000 0.932 16 K CB -2.086 30.412 32.500 -0.005 0.000 0.715 16 K HN -0.806 7.444 8.250 0.001 0.000 0.437 17 P HA -0.129 4.284 4.420 -0.011 0.000 0.218 17 P C 0.374 177.661 177.300 -0.021 0.000 1.148 17 P CA 2.005 65.098 63.100 -0.012 0.000 0.822 17 P CB -0.324 31.373 31.700 -0.005 0.000 0.784 18 c N -5.282 113.302 118.600 -0.027 0.000 2.524 18 c HA 0.084 4.628 4.570 -0.043 0.000 0.301 18 c C -0.476 173.584 174.090 -0.050 0.000 1.296 18 c CA -0.277 56.027 56.329 -0.042 0.000 1.683 18 c CB -1.513 40.968 42.510 -0.048 0.000 1.764 18 c HN -0.480 7.716 8.230 -0.021 0.021 0.597 19 K N 1.318 121.693 120.400 -0.041 0.000 2.127 19 K HA -0.104 4.183 4.320 -0.055 0.000 0.261 19 K C -1.128 175.450 176.600 -0.037 0.000 1.129 19 K CA 0.644 56.906 56.287 -0.043 0.000 0.993 19 K CB -1.748 30.732 32.500 -0.034 0.000 1.410 19 K HN -0.412 7.618 8.250 -0.032 0.200 0.380 20 D N 4.456 124.831 120.400 -0.043 0.000 2.334 20 D HA 0.068 4.689 4.640 -0.031 0.000 0.095 20 D C -0.096 176.181 176.300 -0.038 0.000 1.492 20 D CA 0.918 54.897 54.000 -0.036 0.000 1.287 20 D CB 1.493 42.274 40.800 -0.032 0.000 2.525 20 D HN -0.412 7.927 8.370 -0.051 0.000 0.221 21 A N -0.479 122.316 122.820 -0.043 0.000 2.238 21 A HA 0.271 4.570 4.320 -0.035 0.000 0.208 21 A C 0.566 178.120 177.584 -0.050 0.000 1.177 21 A CA 0.162 52.175 52.037 -0.042 0.000 0.804 21 A CB 0.161 19.136 19.000 -0.041 0.000 0.823 21 A HN 0.016 8.139 8.150 -0.045 0.000 0.482 22 G N -2.635 106.128 108.800 -0.062 0.000 2.132 22 G HA2 -0.321 3.587 3.960 -0.086 0.000 0.234 22 G HA3 -0.321 3.597 3.960 -0.069 0.000 0.234 22 G C -0.440 174.393 174.900 -0.112 0.000 0.989 22 G CA -0.130 44.922 45.100 -0.081 0.000 0.676 22 G HN 0.152 8.318 8.290 -0.060 0.088 0.522 23 M N 0.841 120.379 119.600 -0.103 0.000 2.292 23 M HA -0.143 4.397 4.480 -0.108 -0.125 0.342 23 M C -0.901 175.298 176.300 -0.168 0.000 1.538 23 M CA 0.708 55.940 55.300 -0.114 0.000 1.163 23 M CB -0.878 31.670 32.600 -0.088 0.000 1.823 23 M HN -0.670 7.533 8.290 -0.084 0.037 0.462 24 R N 3.198 123.529 120.500 -0.282 0.000 2.888 24 R HA 0.158 4.320 4.340 -0.298 0.000 0.266 24 R C -0.861 175.196 176.300 -0.405 0.000 1.020 24 R CA -0.859 54.943 56.100 -0.495 0.000 0.963 24 R CB 3.092 32.825 30.300 -0.943 0.000 1.197 24 R HN -0.222 7.890 8.270 -0.264 0.000 0.481 25 F N -4.508 115.461 119.950 0.032 0.000 2.890 25 F HA -0.273 4.271 4.527 0.029 0.000 0.333 25 F C -1.445 174.395 175.800 0.066 0.000 1.012 25 F CA 0.064 58.086 58.000 0.037 0.000 1.090 25 F CB -2.668 36.350 39.000 0.030 0.000 1.281 25 F HN 0.552 8.744 8.300 -0.180 0.000 0.786 26 G N -3.469 105.455 108.800 0.205 0.000 2.590 26 G HA2 0.037 4.162 3.960 0.275 0.000 0.310 26 G HA3 0.037 4.144 3.960 0.244 0.000 0.310 26 G C -1.462 173.531 174.900 0.155 0.000 1.347 26 G CA -1.192 44.044 45.100 0.228 0.000 0.963 26 G HN -0.366 8.017 8.290 0.156 0.000 0.494 27 K N 1.019 121.477 120.400 0.097 0.000 2.156 27 K HA -0.014 4.335 4.320 0.048 0.000 0.242 27 K C -1.268 175.374 176.600 0.070 0.000 1.033 27 K CA 0.440 56.753 56.287 0.043 0.000 0.878 27 K CB 1.999 34.480 32.500 -0.033 0.000 1.057 27 K HN 0.125 8.410 8.250 0.057 0.000 0.505 28 c N -0.759 117.867 118.600 0.044 0.000 2.614 28 c HA 0.391 5.002 4.570 0.069 0.000 0.320 28 c C -0.912 173.197 174.090 0.032 0.000 1.200 28 c CA -1.558 54.800 56.329 0.047 0.000 1.700 28 c CB 1.965 44.497 42.510 0.037 0.000 2.275 28 c HN 0.101 8.347 8.230 0.028 0.000 0.492 29 M N 2.776 122.397 119.600 0.035 0.000 2.591 29 M HA 0.351 4.841 4.480 0.017 0.000 0.306 29 M C -0.939 175.373 176.300 0.021 0.000 1.190 29 M CA -2.112 53.203 55.300 0.025 0.000 0.889 29 M CB 4.092 36.710 32.600 0.030 0.000 1.728 29 M HN 0.912 9.130 8.290 0.043 0.098 0.458 30 N N 3.437 122.146 118.700 0.015 0.000 2.347 30 N HA -0.292 4.455 4.740 0.011 0.000 0.278 30 N C -0.205 175.313 175.510 0.013 0.000 1.367 30 N CA 1.309 54.366 53.050 0.012 0.000 0.898 30 N CB -1.092 37.400 38.487 0.009 0.000 1.203 30 N HN 0.358 8.746 8.380 0.013 0.000 0.491 31 R N -5.334 115.173 120.500 0.013 0.000 3.954 31 R HA -0.459 3.887 4.340 0.010 0.000 0.422 31 R C -1.505 174.804 176.300 0.014 0.000 1.091 31 R CA 1.140 57.247 56.100 0.012 0.000 1.168 31 R CB -2.445 27.861 30.300 0.009 0.000 1.752 31 R HN 0.452 8.730 8.270 0.013 0.000 0.547 32 K N -1.783 118.629 120.400 0.020 0.000 2.482 32 K HA 0.206 4.610 4.320 0.020 -0.072 0.257 32 K C -2.341 174.281 176.600 0.037 0.000 0.969 32 K CA -1.302 55.001 56.287 0.026 0.000 0.842 32 K CB 4.081 36.600 32.500 0.030 0.000 1.359 32 K HN 0.117 8.174 8.250 0.021 0.206 0.441 33 c N 1.687 120.311 118.600 0.040 0.000 2.634 33 c HA 0.840 5.450 4.570 0.066 0.000 0.313 33 c C -1.439 172.700 174.090 0.082 0.000 1.198 33 c CA -1.442 54.919 56.329 0.054 0.000 1.605 33 c CB 2.562 45.088 42.510 0.027 0.000 2.196 33 c HN 0.573 8.883 8.230 0.030 -0.062 0.486 34 H N 3.819 122.893 119.070 0.007 0.000 2.472 34 H HA 0.397 4.957 4.556 0.007 0.000 0.338 34 H C -1.702 173.630 175.328 0.006 0.000 1.133 34 H CA -0.345 55.708 56.048 0.009 0.000 1.216 34 H CB 3.248 33.019 29.762 0.015 0.000 1.497 34 H HN -0.187 8.195 8.280 0.170 0.000 0.500 35 c N 5.594 123.871 118.600 -0.537 0.000 2.379 35 c HA 0.289 4.778 4.570 -0.135 0.000 0.323 35 c C -0.743 173.136 174.090 -0.352 0.000 1.262 35 c CA -0.649 55.498 56.329 -0.303 0.000 1.581 35 c CB 1.330 43.722 42.510 -0.196 0.000 2.221 35 c HN 0.325 8.050 8.230 -0.843 0.000 0.497 36 T N 6.533 121.029 114.554 -0.096 0.000 2.930 36 T HA 0.412 4.748 4.350 -0.023 0.000 0.313 36 T C -2.559 172.137 174.700 -0.006 0.000 1.019 36 T CA -3.488 58.616 62.100 0.006 0.000 1.004 36 T CB 1.609 70.576 68.868 0.166 0.000 0.987 36 T HN 0.282 8.490 8.240 -0.053 0.000 0.456 37 P HA 0.147 4.544 4.420 -0.039 0.000 0.272 37 P C -1.280 176.025 177.300 0.009 0.000 1.223 37 P CA -0.730 62.359 63.100 -0.019 0.000 0.784 37 P CB 1.064 32.753 31.700 -0.019 0.000 0.923 38 K N 0.000 120.400 120.400 -0.000 0.000 0.000 38 K HA 0.000 4.354 4.320 0.057 0.000 0.000 38 K CA 0.000 56.303 56.287 0.026 0.000 0.000 38 K CB 0.000 32.510 32.500 0.016 0.000 0.000 38 K HN 0.000 8.237 8.250 -0.021 0.000 0.000