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 2f91_1_B DATA FIRST_RESID 2 DATA SEQUENCE QEcTPGQTKK QDcNTCNcTP TGVWACTRKG cPP 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.971 176.000 -0.049 0.000 1.003 2 Q CA 0.000 55.785 55.803 -0.031 0.000 1.022 2 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 3 E N -1.832 118.349 120.200 -0.032 0.000 4.386 3 E HA -0.263 4.110 4.350 0.038 0.000 0.158 3 E C -2.000 174.552 176.600 -0.081 0.000 1.059 3 E CA 0.851 57.236 56.400 -0.025 0.000 2.597 3 E CB -0.733 28.933 29.700 -0.056 0.000 1.637 3 E HN 0.177 8.532 8.360 -0.008 0.000 0.562 4 c N -5.094 113.365 118.600 -0.234 0.000 3.321 4 c HA 0.359 4.851 4.570 -0.131 0.000 0.329 4 c C -1.637 172.295 174.090 -0.263 0.000 1.394 4 c CA -1.967 54.174 56.329 -0.314 0.000 1.291 4 c CB 3.128 45.087 42.510 -0.918 0.000 1.606 4 c HN -0.384 7.706 8.230 -0.233 0.000 0.463 5 T N 3.895 118.331 114.554 -0.196 0.000 2.780 5 T HA 0.338 4.612 4.350 -0.126 0.000 0.294 5 T C -2.105 172.492 174.700 -0.172 0.000 0.949 5 T CA -0.787 61.229 62.100 -0.140 0.000 1.074 5 T CB 0.523 69.352 68.868 -0.065 0.000 0.910 5 T HN 0.444 8.952 8.240 -0.154 -0.360 0.501 6 P HA -0.562 4.036 4.420 -0.169 -0.279 0.260 6 P C 0.240 177.489 177.300 -0.086 0.000 1.172 6 P CA 1.233 64.255 63.100 -0.129 0.000 0.760 6 P CB -0.291 31.355 31.700 -0.089 0.000 0.773 7 G N 4.603 113.356 108.800 -0.078 0.000 2.232 7 G HA2 -0.396 3.557 3.960 -0.011 0.000 0.226 7 G HA3 -0.396 3.553 3.960 -0.018 0.000 0.226 7 G C -0.013 174.897 174.900 0.015 0.000 0.996 7 G CA -0.344 44.743 45.100 -0.023 0.000 0.626 7 G HN 0.470 8.697 8.290 -0.105 0.000 0.509 8 Q N 1.056 120.859 119.800 0.005 0.000 2.432 8 Q HA -0.034 4.373 4.340 0.112 0.000 0.264 8 Q C -0.755 175.399 176.000 0.256 0.000 1.035 8 Q CA 1.475 57.349 55.803 0.118 0.000 0.908 8 Q CB 0.606 29.436 28.738 0.153 0.000 1.280 8 Q HN -0.366 7.797 8.270 -0.058 0.073 0.455 9 T N -3.491 111.231 114.554 0.280 0.000 2.907 9 T HA 0.772 5.526 4.350 0.410 -0.158 0.292 9 T C -0.956 173.838 174.700 0.156 0.000 1.043 9 T CA -2.650 59.614 62.100 0.273 0.000 1.003 9 T CB 2.498 71.446 68.868 0.134 0.000 1.084 9 T HN -0.033 8.335 8.240 0.214 0.000 0.483 10 K N 0.393 120.780 120.400 -0.021 0.000 2.533 10 K HA 0.387 4.642 4.320 -0.109 0.000 0.284 10 K C -2.171 174.315 176.600 -0.189 0.000 1.025 10 K CA -1.352 54.814 56.287 -0.202 0.000 0.900 10 K CB 3.109 35.307 32.500 -0.504 0.000 1.519 10 K HN 0.372 8.635 8.250 0.022 0.000 0.432 11 K N -0.309 119.983 120.400 -0.180 0.000 2.156 11 K HA 0.490 4.876 4.320 -0.129 -0.143 0.250 11 K C -0.709 175.773 176.600 -0.196 0.000 0.955 11 K CA -1.206 54.993 56.287 -0.147 0.000 0.855 11 K CB 2.015 34.461 32.500 -0.090 0.000 1.101 11 K HN 0.112 8.261 8.250 -0.169 0.000 0.434 12 Q N 4.068 123.771 119.800 -0.161 0.000 2.464 12 Q HA 0.197 4.440 4.340 -0.162 0.000 0.256 12 Q C -0.809 175.136 176.000 -0.092 0.000 1.020 12 Q CA -0.821 54.893 55.803 -0.149 0.000 0.716 12 Q CB 1.546 30.186 28.738 -0.164 0.000 1.230 12 Q HN 0.382 8.574 8.270 -0.129 0.000 0.494 13 D N 5.982 126.334 120.400 -0.079 0.000 3.740 13 D HA -0.393 4.216 4.640 -0.051 0.000 0.147 13 D C 0.174 176.445 176.300 -0.049 0.000 0.885 13 D CA 2.530 56.497 54.000 -0.055 0.000 1.051 13 D CB -0.947 39.827 40.800 -0.044 0.000 0.480 13 D HN 0.531 8.849 8.370 -0.088 0.000 0.469 14 c N -1.053 117.524 118.600 -0.037 0.000 2.618 14 c HA 0.181 4.733 4.570 -0.030 0.000 0.264 14 c C 0.249 174.321 174.090 -0.029 0.000 1.334 14 c CA -1.120 55.191 56.329 -0.030 0.000 1.731 14 c CB -0.085 42.412 42.510 -0.021 0.000 1.852 14 c HN -0.015 8.194 8.230 -0.034 0.000 0.566 15 N N 2.164 120.842 118.700 -0.036 0.000 2.495 15 N HA 0.386 5.113 4.740 -0.021 0.000 0.280 15 N C -0.815 174.670 175.510 -0.041 0.000 1.168 15 N CA 0.095 53.126 53.050 -0.031 0.000 0.978 15 N CB 2.673 41.143 38.487 -0.027 0.000 1.191 15 N HN -0.372 7.917 8.380 -0.043 0.065 0.497 16 T N -3.007 111.534 114.554 -0.023 0.000 2.855 16 T HA 0.608 5.055 4.350 -0.038 -0.119 0.281 16 T C -1.048 173.656 174.700 0.007 0.000 1.007 16 T CA -1.246 60.844 62.100 -0.016 0.000 1.009 16 T CB 1.619 70.489 68.868 0.002 0.000 0.983 16 T HN 0.012 8.245 8.240 -0.011 0.000 0.455 17 C N 1.782 121.093 119.300 0.017 0.000 2.797 17 C HA 1.028 5.799 4.460 0.139 -0.228 0.306 17 C C -0.903 174.247 174.990 0.266 0.000 1.207 17 C CA -1.700 57.391 59.018 0.120 0.000 1.507 17 C CB 3.653 31.408 27.740 0.024 0.000 2.028 17 C HN 0.509 8.734 8.230 -0.008 0.000 0.475 18 N N -0.457 118.448 118.700 0.342 0.000 2.240 18 N HA 0.621 5.773 4.740 0.402 -0.170 0.302 18 N C -1.891 173.743 175.510 0.207 0.000 1.106 18 N CA -1.503 51.731 53.050 0.308 0.000 0.778 18 N CB 3.175 41.745 38.487 0.138 0.000 1.431 18 N HN 0.328 8.883 8.380 0.292 0.000 0.479 19 c N 3.086 121.631 118.600 -0.091 0.000 2.482 19 c HA 0.580 4.946 4.570 -0.643 -0.183 0.378 19 c C 0.988 174.942 174.090 -0.227 0.000 1.284 19 c CA -1.508 54.529 56.329 -0.487 0.000 1.826 19 c CB -0.825 41.219 42.510 -0.775 0.000 2.473 19 c HN 0.547 8.775 8.230 -0.003 0.000 0.562 20 T N 7.837 122.279 114.554 -0.188 0.000 2.766 20 T HA 0.282 4.590 4.350 -0.070 0.000 0.295 20 T C -0.679 173.954 174.700 -0.112 0.000 1.024 20 T CA -1.483 60.554 62.100 -0.105 0.000 1.018 20 T CB -0.428 68.397 68.868 -0.072 0.000 1.002 20 T HN 0.615 8.721 8.240 -0.223 0.000 0.532 21 P HA -0.137 4.241 4.420 -0.070 0.000 0.221 21 P C 0.027 177.284 177.300 -0.072 0.000 1.145 21 P CA 1.863 64.923 63.100 -0.066 0.000 0.795 21 P CB -0.181 31.493 31.700 -0.043 0.000 0.775 22 T N -7.633 106.876 114.554 -0.074 0.000 3.107 22 T HA 0.024 4.338 4.350 -0.060 0.000 0.249 22 T C 0.865 175.507 174.700 -0.097 0.000 1.096 22 T CA -0.475 61.583 62.100 -0.070 0.000 1.012 22 T CB 0.186 69.023 68.868 -0.051 0.000 0.977 22 T HN -0.613 7.543 8.240 -0.072 0.041 0.527 23 G N 1.961 110.674 108.800 -0.146 0.000 2.132 23 G HA2 -0.327 3.601 3.960 -0.246 0.000 0.228 23 G HA3 -0.327 3.540 3.960 -0.155 0.000 0.228 23 G C -1.409 173.340 174.900 -0.250 0.000 1.000 23 G CA 0.287 45.267 45.100 -0.200 0.000 0.693 23 G HN -0.156 7.872 8.290 -0.152 0.170 0.515 24 V N -7.641 112.130 119.914 -0.238 0.000 3.046 24 V HA 0.788 4.971 4.120 -0.231 -0.202 0.316 24 V C -1.413 174.527 176.094 -0.256 0.000 1.104 24 V CA -4.381 57.797 62.300 -0.202 0.000 1.006 24 V CB 2.428 34.218 31.823 -0.055 0.000 1.058 24 V HN -0.760 7.311 8.190 -0.199 0.000 0.440 25 W N 0.595 121.895 121.300 -0.000 0.000 2.387 25 W HA 0.146 4.939 4.660 -0.000 -0.134 0.310 25 W C -0.130 176.389 176.519 -0.000 0.000 1.181 25 W CA -1.244 56.101 57.345 -0.000 0.000 1.333 25 W CB 0.410 29.870 29.460 -0.000 0.000 1.286 25 W HN -0.477 7.947 8.180 0.104 -0.181 0.455 26 A N 7.018 129.986 122.820 0.246 0.000 2.310 26 A HA 0.279 4.671 4.320 0.121 0.000 0.300 26 A C -2.018 175.664 177.584 0.163 0.000 1.269 26 A CA -0.716 51.412 52.037 0.152 0.000 0.909 26 A CB 0.127 19.183 19.000 0.093 0.000 1.144 26 A HN 0.670 8.961 8.150 0.236 0.000 0.540 27 C N 6.348 125.717 119.300 0.116 0.000 2.507 27 C HA 0.873 5.563 4.460 0.074 -0.186 0.319 27 C C -0.017 174.999 174.990 0.042 0.000 1.208 27 C CA -2.070 56.991 59.018 0.072 0.000 1.619 27 C CB 2.141 29.911 27.740 0.049 0.000 2.230 27 C HN 0.644 8.937 8.230 0.104 0.000 0.492 28 T N 3.621 118.191 114.554 0.027 0.000 2.734 28 T HA -0.002 4.361 4.350 0.021 0.000 0.314 28 T C -0.116 174.590 174.700 0.010 0.000 1.057 28 T CA 0.319 62.429 62.100 0.017 0.000 1.047 28 T CB 0.881 69.756 68.868 0.012 0.000 0.991 28 T HN 0.242 8.497 8.240 0.026 0.000 0.540 29 R N -0.548 119.957 120.500 0.008 0.000 2.767 29 R HA 0.141 4.484 4.340 0.005 0.000 0.377 29 R C -0.645 175.656 176.300 0.002 0.000 1.151 29 R CA -0.724 55.380 56.100 0.006 0.000 1.046 29 R CB 0.179 30.485 30.300 0.009 0.000 1.404 29 R HN 0.295 8.570 8.270 0.009 0.000 0.580 30 K N 0.449 120.849 120.400 -0.001 0.000 2.219 30 K HA -0.042 4.277 4.320 -0.002 0.000 0.258 30 K C 0.306 176.903 176.600 -0.005 0.000 1.008 30 K CA -0.030 56.255 56.287 -0.003 0.000 0.928 30 K CB 0.573 33.071 32.500 -0.005 0.000 0.983 30 K HN -0.494 8.027 8.250 -0.001 -0.272 0.484 31 G N -1.141 107.656 108.800 -0.005 0.000 2.377 31 G HA2 0.078 4.034 3.960 -0.007 0.000 0.299 31 G HA3 0.078 4.035 3.960 -0.005 0.000 0.299 31 G C -0.724 174.171 174.900 -0.008 0.000 1.150 31 G CA -0.385 44.711 45.100 -0.006 0.000 0.847 31 G HN 0.070 8.358 8.290 -0.004 0.000 0.501 32 c N 3.958 122.552 118.600 -0.010 0.000 2.322 32 c HA 0.339 4.901 4.570 -0.012 0.000 0.324 32 c C -0.675 173.409 174.090 -0.011 0.000 1.284 32 c CA -2.704 53.617 56.329 -0.013 0.000 1.606 32 c CB 0.234 42.734 42.510 -0.017 0.000 2.251 32 c HN 0.194 8.418 8.230 -0.010 0.000 0.502 33 P HA -0.024 4.391 4.420 -0.008 0.000 0.223 33 P C -1.634 175.660 177.300 -0.010 0.000 1.144 33 P CA 0.880 63.975 63.100 -0.009 0.000 0.783 33 P CB -1.177 30.518 31.700 -0.008 0.000 0.771 34 P HA 0.000 4.413 4.420 -0.012 0.000 0.216 34 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 34 P CB 0.000 31.691 31.700 -0.016 0.000 0.726