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 1gl1_1_J DATA FIRST_RESID 3 DATA SEQUENCE ScEPGKTFKD KcNTcRcGAD GKSAAcTLKA cPN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.519 174.600 -0.135 0.000 1.055 3 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 3 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 4 c N -0.032 118.500 118.600 -0.114 0.000 3.259 4 c HA 0.651 5.221 4.570 0.000 0.000 0.344 4 c C -1.311 172.736 174.090 -0.072 0.000 1.401 4 c CA -1.104 55.121 56.329 -0.173 0.000 1.219 4 c CB 0.633 42.961 42.510 -0.302 0.000 1.521 4 c HN 0.911 nan 8.230 nan 0.000 0.455 5 E N 1.882 122.046 120.200 -0.060 0.000 2.104 5 E HA 0.271 4.621 4.350 0.000 0.000 0.278 5 E C -2.427 174.192 176.600 0.031 0.000 1.127 5 E CA -1.122 55.273 56.400 -0.009 0.000 0.897 5 E CB 0.215 29.913 29.700 -0.004 0.000 1.043 5 E HN 0.360 nan 8.360 nan 0.000 0.410 6 P HA -0.144 nan 4.420 nan 0.000 0.259 6 P C 0.814 178.141 177.300 0.044 0.000 1.163 6 P CA 1.189 64.312 63.100 0.039 0.000 0.760 6 P CB 0.453 32.167 31.700 0.024 0.000 0.762 7 G N 2.200 111.034 108.800 0.056 0.000 2.241 7 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 7 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 7 G C 0.317 175.255 174.900 0.062 0.000 0.998 7 G CA 0.085 45.214 45.100 0.048 0.000 0.621 7 G HN 0.695 nan 8.290 nan 0.000 0.519 8 K N 1.975 122.430 120.400 0.091 0.000 2.350 8 K HA 0.453 4.773 4.320 0.000 0.000 0.279 8 K C 0.459 177.162 176.600 0.171 0.000 1.027 8 K CA 0.521 56.879 56.287 0.118 0.000 0.969 8 K CB 0.260 32.834 32.500 0.124 0.000 0.954 8 K HN 0.337 nan 8.250 nan 0.000 0.474 9 T N 2.771 117.393 114.554 0.113 0.000 2.743 9 T HA 0.423 4.773 4.350 0.000 0.000 0.292 9 T C -0.144 174.619 174.700 0.105 0.000 0.972 9 T CA -0.837 61.288 62.100 0.042 0.000 0.967 9 T CB -0.115 68.748 68.868 -0.008 0.000 0.926 9 T HN 0.474 nan 8.240 nan 0.000 0.459 10 F N 0.389 120.339 119.950 -0.000 0.000 2.746 10 F HA 0.885 5.412 4.527 -0.000 0.000 0.378 10 F C -0.451 175.349 175.800 -0.000 0.000 1.165 10 F CA -1.647 56.353 58.000 -0.000 0.000 1.089 10 F CB 1.347 40.347 39.000 -0.000 0.000 1.439 10 F HN 0.342 nan 8.300 nan 0.000 0.516 11 K N 0.194 120.746 120.400 0.254 0.000 2.328 11 K HA 0.339 4.659 4.320 0.000 0.000 0.246 11 K C -1.415 175.334 176.600 0.248 0.000 0.955 11 K CA -0.810 55.536 56.287 0.097 0.000 0.817 11 K CB 2.085 34.631 32.500 0.076 0.000 1.208 11 K HN 0.647 nan 8.250 nan 0.000 0.432 12 D N 0.537 121.001 120.400 0.106 0.000 2.636 12 D HA 0.255 4.895 4.640 0.000 0.000 0.236 12 D C 0.780 177.122 176.300 0.070 0.000 1.176 12 D CA -0.348 53.731 54.000 0.132 0.000 1.081 12 D CB 0.867 41.722 40.800 0.092 0.000 1.213 12 D HN 0.276 nan 8.370 nan 0.000 0.633 13 K N -0.750 119.680 120.400 0.050 0.000 1.974 13 K HA -0.134 4.186 4.320 0.000 0.000 0.229 13 K C 1.704 178.316 176.600 0.021 0.000 1.038 13 K CA 2.512 58.818 56.287 0.032 0.000 1.034 13 K CB -0.390 32.124 32.500 0.024 0.000 0.742 13 K HN 0.563 nan 8.250 nan 0.000 0.446 14 c N -0.405 118.201 118.600 0.010 0.000 3.104 14 c HA 0.385 4.955 4.570 0.000 0.000 0.284 14 c C -0.095 173.989 174.090 -0.010 0.000 1.326 14 c CA -1.165 55.165 56.329 0.001 0.000 1.725 14 c CB -0.854 41.656 42.510 0.001 0.000 2.156 14 c HN 0.160 nan 8.230 nan 0.000 0.638 15 N N 2.081 120.771 118.700 -0.017 0.000 2.430 15 N HA 0.484 5.224 4.740 0.000 0.000 0.298 15 N C -0.515 174.949 175.510 -0.076 0.000 1.130 15 N CA 0.375 53.400 53.050 -0.041 0.000 0.894 15 N CB 2.082 40.545 38.487 -0.041 0.000 1.209 15 N HN 0.599 nan 8.380 nan 0.000 0.503 16 T N -1.653 112.837 114.554 -0.107 0.000 2.795 16 T HA 0.636 4.986 4.350 0.000 0.000 0.282 16 T C 0.053 174.590 174.700 -0.272 0.000 0.980 16 T CA -0.529 61.468 62.100 -0.172 0.000 1.012 16 T CB 0.028 68.823 68.868 -0.121 0.000 0.936 16 T HN 0.389 nan 8.240 nan 0.000 0.457 17 c N 2.554 120.836 118.600 -0.531 0.000 2.719 17 c HA 0.783 5.353 4.570 0.000 0.000 0.327 17 c C 0.151 173.852 174.090 -0.649 0.000 1.238 17 c CA -1.157 54.782 56.329 -0.650 0.000 1.727 17 c CB 1.430 43.365 42.510 -0.959 0.000 2.256 17 c HN 0.966 nan 8.230 nan 0.000 0.489 18 R N 0.306 120.597 120.500 -0.348 0.000 2.473 18 R HA 0.400 4.740 4.340 0.000 0.000 0.303 18 R C -0.914 175.399 176.300 0.021 0.000 1.002 18 R CA -0.207 55.813 56.100 -0.133 0.000 0.884 18 R CB 1.410 31.666 30.300 -0.073 0.000 1.173 18 R HN 0.858 nan 8.270 nan 0.000 0.464 19 c N 3.066 121.786 118.600 0.199 0.000 2.642 19 c HA 0.278 4.848 4.570 0.000 0.000 0.420 19 c C 1.432 175.590 174.090 0.113 0.000 1.349 19 c CA 0.163 56.639 56.329 0.245 0.000 1.821 19 c CB -0.412 42.257 42.510 0.264 0.000 2.637 19 c HN 0.945 nan 8.230 nan 0.000 0.605 20 G N 3.408 112.261 108.800 0.088 0.000 2.634 20 G HA2 0.436 4.396 3.960 0.000 0.000 0.255 20 G HA3 0.436 4.396 3.960 0.000 0.000 0.255 20 G C 0.828 175.754 174.900 0.043 0.000 1.205 20 G CA 0.157 45.288 45.100 0.052 0.000 0.884 20 G HN 1.391 nan 8.290 nan 0.000 0.549 21 A N -0.340 122.498 122.820 0.029 0.000 2.264 21 A HA 0.097 4.417 4.320 0.000 0.000 0.207 21 A C 1.408 179.004 177.584 0.020 0.000 1.196 21 A CA 1.521 53.572 52.037 0.023 0.000 0.778 21 A CB -0.165 18.845 19.000 0.017 0.000 0.779 21 A HN 0.659 nan 8.150 nan 0.000 0.483 22 D N -2.998 117.415 120.400 0.022 0.000 2.503 22 D HA 0.172 4.813 4.640 0.000 0.000 0.218 22 D C 1.087 177.396 176.300 0.016 0.000 1.183 22 D CA 0.607 54.617 54.000 0.016 0.000 0.827 22 D CB -0.737 40.072 40.800 0.015 0.000 1.034 22 D HN 0.500 nan 8.370 nan 0.000 0.510 23 G N 2.135 110.949 108.800 0.023 0.000 2.225 23 G HA2 -0.429 3.531 3.960 0.000 0.000 0.272 23 G HA3 -0.429 3.531 3.960 0.000 0.000 0.272 23 G C 1.084 175.990 174.900 0.010 0.000 0.996 23 G CA 1.494 46.603 45.100 0.016 0.000 0.710 23 G HN 0.553 nan 8.290 nan 0.000 0.522 24 K N 0.374 120.785 120.400 0.019 0.000 2.350 24 K HA 0.315 4.635 4.320 0.000 0.000 0.196 24 K C 1.487 178.104 176.600 0.029 0.000 1.084 24 K CA 1.297 57.594 56.287 0.016 0.000 0.967 24 K CB 0.219 32.726 32.500 0.012 0.000 0.950 24 K HN 0.738 nan 8.250 nan 0.000 0.512 25 S N -1.048 114.677 115.700 0.042 0.000 2.806 25 S HA 0.902 5.372 4.470 0.000 0.000 0.315 25 S C -0.668 173.983 174.600 0.086 0.000 1.127 25 S CA -0.493 57.740 58.200 0.054 0.000 0.918 25 S CB 1.699 64.921 63.200 0.038 0.000 1.240 25 S HN 0.316 nan 8.310 nan 0.000 0.552 26 A N -0.582 122.288 122.820 0.083 0.000 2.601 26 A HA 0.861 5.181 4.320 0.000 0.000 0.291 26 A C -1.255 176.348 177.584 0.032 0.000 1.075 26 A CA -0.480 51.612 52.037 0.092 0.000 0.671 26 A CB 0.655 19.775 19.000 0.200 0.000 1.277 26 A HN 1.967 nan 8.150 nan 0.000 0.417 27 A N -0.058 122.755 122.820 -0.012 0.000 2.330 27 A HA 0.709 5.029 4.320 0.000 0.000 0.313 27 A C -0.423 177.108 177.584 -0.088 0.000 1.124 27 A CA -0.338 51.677 52.037 -0.037 0.000 0.774 27 A CB 0.344 19.326 19.000 -0.031 0.000 1.198 27 A HN 1.592 nan 8.150 nan 0.000 0.465 28 c N 0.462 119.018 118.600 -0.074 0.000 3.044 28 c HA 0.853 5.423 4.570 0.000 0.000 0.315 28 c C 0.850 174.901 174.090 -0.066 0.000 1.320 28 c CA -0.362 55.907 56.329 -0.099 0.000 1.582 28 c CB 1.687 44.142 42.510 -0.092 0.000 2.039 28 c HN 0.997 nan 8.230 nan 0.000 0.466 29 T N -0.271 114.242 114.554 -0.068 0.000 2.828 29 T HA 0.492 4.842 4.350 0.000 0.000 0.290 29 T C -0.130 174.550 174.700 -0.034 0.000 1.019 29 T CA -0.329 61.743 62.100 -0.046 0.000 1.031 29 T CB 0.202 69.043 68.868 -0.045 0.000 1.001 29 T HN 0.545 nan 8.240 nan 0.000 0.531 30 L N 0.658 121.867 121.223 -0.024 0.000 3.096 30 L HA 0.334 4.674 4.340 0.000 0.000 0.247 30 L C 0.616 177.479 176.870 -0.012 0.000 1.321 30 L CA -0.598 54.233 54.840 -0.016 0.000 1.044 30 L CB -0.288 41.763 42.059 -0.012 0.000 1.434 30 L HN 0.562 nan 8.230 nan 0.000 0.533 31 K N 1.126 121.518 120.400 -0.013 0.000 2.154 31 K HA 0.588 4.908 4.320 0.000 0.000 0.264 31 K C 0.317 176.914 176.600 -0.006 0.000 1.008 31 K CA -0.360 55.922 56.287 -0.010 0.000 0.937 31 K CB 1.488 33.982 32.500 -0.011 0.000 1.002 31 K HN 0.226 nan 8.250 nan 0.000 0.469 32 A N 1.639 124.457 122.820 -0.003 0.000 2.328 32 A HA 0.337 4.657 4.320 0.000 0.000 0.284 32 A C -0.548 177.036 177.584 0.000 0.000 1.160 32 A CA -0.635 51.401 52.037 -0.001 0.000 0.818 32 A CB 0.223 19.223 19.000 -0.000 0.000 1.087 32 A HN 0.746 nan 8.150 nan 0.000 0.504 33 c N 3.769 122.370 118.600 0.002 0.000 2.382 33 c HA 0.556 5.126 4.570 0.000 0.000 0.327 33 c C -0.556 173.537 174.090 0.005 0.000 1.250 33 c CA -0.605 55.727 56.329 0.004 0.000 1.707 33 c CB 1.295 43.809 42.510 0.006 0.000 2.272 33 c HN 0.856 nan 8.230 nan 0.000 0.506 34 P HA -0.081 nan 4.420 nan 0.000 0.230 34 P C 0.249 177.553 177.300 0.006 0.000 1.158 34 P CA 1.075 64.178 63.100 0.004 0.000 0.769 34 P CB 0.291 31.993 31.700 0.003 0.000 0.807 35 N N 0.000 118.704 118.700 0.007 0.000 1.763 35 N HA 0.000 4.740 4.740 0.000 0.000 0.220 35 N CA 0.000 53.055 53.050 0.009 0.000 0.885 35 N CB 0.000 38.493 38.487 0.011 0.000 1.341 35 N HN 0.000 nan 8.380 nan 0.000 0.667