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 3psm_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTcENLADTF RGPcFTDGSc DDHcKNKEHL IKGRcRDDFR cWcTRNc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 T N -1.150 113.414 114.554 0.017 0.000 2.924 2 T HA 0.771 5.148 4.350 0.046 0.000 0.291 2 T C -0.552 174.165 174.700 0.028 0.000 1.045 2 T CA -0.624 61.490 62.100 0.023 0.000 1.015 2 T CB 1.357 70.238 68.868 0.022 0.000 1.103 2 T HN 0.540 nan 8.240 nan 0.000 0.496 3 c N 1.204 119.827 118.600 0.038 0.000 2.609 3 c HA 0.736 5.334 4.570 0.046 0.000 0.313 3 c C -0.340 173.795 174.090 0.075 0.000 1.175 3 c CA -0.730 55.630 56.329 0.051 0.000 1.434 3 c CB 1.236 43.774 42.510 0.047 0.000 2.005 3 c HN 1.106 nan 8.230 nan 0.000 0.471 4 E N 2.791 123.054 120.200 0.106 0.000 2.176 4 E HA 0.569 4.946 4.350 0.046 0.000 0.267 4 E C -0.835 175.949 176.600 0.307 0.000 0.893 4 E CA -0.194 56.314 56.400 0.179 0.000 0.761 4 E CB 0.922 30.706 29.700 0.141 0.000 1.133 4 E HN 0.728 nan 8.360 nan 0.000 0.409 5 N N 3.168 122.046 118.700 0.298 0.000 3.039 5 N HA 0.320 5.087 4.740 0.046 0.000 0.257 5 N C -1.311 174.051 175.510 -0.247 0.000 1.497 5 N CA -0.603 52.523 53.050 0.126 0.000 0.861 5 N CB 1.105 39.605 38.487 0.022 0.000 1.479 5 N HN 0.456 nan 8.380 nan 0.000 0.547 6 L N 1.434 122.210 121.223 -0.745 0.000 2.485 6 L HA 0.302 4.669 4.340 0.046 0.000 0.275 6 L C 1.103 177.748 176.870 -0.376 0.000 1.207 6 L CA -0.311 54.009 54.840 -0.866 0.000 0.855 6 L CB 0.353 41.942 42.059 -0.784 0.000 1.114 6 L HN 0.638 nan 8.230 nan 0.000 0.485 7 A N 2.259 124.890 122.820 -0.315 0.000 2.507 7 A HA 0.040 4.387 4.320 0.046 0.000 0.235 7 A C -0.167 177.378 177.584 -0.065 0.000 1.070 7 A CA -0.177 51.793 52.037 -0.111 0.000 0.768 7 A CB 0.098 18.997 19.000 -0.168 0.000 1.011 7 A HN 0.724 nan 8.150 nan 0.000 0.502 8 D N 0.732 121.178 120.400 0.076 0.000 2.329 8 D HA 0.384 5.051 4.640 0.046 0.000 0.232 8 D C 0.043 176.429 176.300 0.144 0.000 1.088 8 D CA 0.674 54.716 54.000 0.070 0.000 0.835 8 D CB 0.008 40.844 40.800 0.060 0.000 1.078 8 D HN 0.641 nan 8.370 nan 0.000 0.495 9 T N 3.013 117.602 114.554 0.059 0.000 3.970 9 T HA -0.261 4.116 4.350 0.046 0.000 0.361 9 T C 0.031 174.762 174.700 0.051 0.000 0.758 9 T CA 0.381 62.515 62.100 0.056 0.000 1.940 9 T CB -2.412 66.494 68.868 0.064 0.000 1.821 9 T HN 0.425 nan 8.240 nan 0.000 0.818 10 F N 2.472 122.251 119.950 -0.286 0.000 2.411 10 F HA 0.492 5.045 4.527 0.043 0.000 0.355 10 F C 0.715 176.375 175.800 -0.232 0.000 1.117 10 F CA -0.994 56.719 58.000 -0.480 0.000 1.139 10 F CB 0.648 39.234 39.000 -0.690 0.000 1.120 10 F HN 0.032 nan 8.300 nan 0.000 0.493 11 R N 4.636 124.776 120.500 -0.599 0.000 2.349 11 R HA 0.606 4.973 4.340 0.046 0.000 0.299 11 R C 0.251 176.290 176.300 -0.434 0.000 1.027 11 R CA 0.012 55.893 56.100 -0.365 0.000 0.958 11 R CB 1.099 31.233 30.300 -0.277 0.000 1.047 11 R HN 1.045 nan 8.270 nan 0.000 0.468 12 G N 3.494 112.178 108.800 -0.193 0.000 2.757 12 G HA2 -0.184 3.803 3.960 0.046 0.000 0.638 12 G HA3 -0.184 3.803 3.960 0.046 0.000 0.638 12 G C -2.619 172.227 174.900 -0.090 0.000 1.344 12 G CA -1.176 43.828 45.100 -0.161 0.000 0.855 12 G HN 0.474 nan 8.290 nan 0.000 0.537 13 P HA 0.418 nan 4.420 nan 0.000 0.274 13 P C -0.185 176.923 177.300 -0.319 0.000 1.231 13 P CA -0.291 62.560 63.100 -0.415 0.000 0.790 13 P CB 1.405 32.452 31.700 -1.090 0.000 0.951 14 c N 4.124 122.640 118.600 -0.140 0.000 2.176 14 c HA 0.407 5.004 4.570 0.046 0.000 0.329 14 c C 0.905 175.113 174.090 0.197 0.000 1.113 14 c CA -0.402 55.953 56.329 0.043 0.000 1.562 14 c CB -2.511 39.968 42.510 -0.050 0.000 2.040 14 c HN 0.540 nan 8.230 nan 0.000 0.460 15 F N 2.425 122.484 119.950 0.182 0.000 2.706 15 F HA 0.175 4.722 4.527 0.034 0.000 0.308 15 F C 1.454 177.319 175.800 0.108 0.000 1.095 15 F CA -0.249 57.825 58.000 0.122 0.000 1.244 15 F CB 0.473 39.493 39.000 0.034 0.000 1.063 15 F HN 0.567 nan 8.300 nan 0.000 0.582 16 T N -3.492 111.228 114.554 0.276 0.000 2.937 16 T HA 0.215 4.592 4.350 0.046 0.000 0.297 16 T C 0.112 174.897 174.700 0.141 0.000 0.991 16 T CA -0.773 61.438 62.100 0.186 0.000 0.990 16 T CB 1.705 70.667 68.868 0.156 0.000 0.991 16 T HN -0.173 nan 8.240 nan 0.000 0.440 17 D N 3.466 123.930 120.400 0.107 0.000 2.133 17 D HA -0.061 4.606 4.640 0.046 0.000 0.195 17 D C 2.268 178.610 176.300 0.069 0.000 0.997 17 D CA 2.046 56.088 54.000 0.070 0.000 0.840 17 D CB -0.535 40.298 40.800 0.054 0.000 0.947 17 D HN 0.857 nan 8.370 nan 0.000 0.452 18 G N 0.464 109.312 108.800 0.080 0.000 2.432 18 G HA2 -0.252 3.735 3.960 0.046 0.000 0.219 18 G HA3 -0.252 3.735 3.960 0.046 0.000 0.219 18 G C 1.749 176.713 174.900 0.107 0.000 1.135 18 G CA 1.502 46.650 45.100 0.079 0.000 0.767 18 G HN 0.428 nan 8.290 nan 0.000 0.550 19 S N -0.357 115.429 115.700 0.143 0.000 2.382 19 S HA -0.203 4.294 4.470 0.046 0.000 0.228 19 S C 2.407 177.185 174.600 0.296 0.000 1.027 19 S CA 1.376 59.708 58.200 0.220 0.000 0.991 19 S CB -1.020 62.342 63.200 0.271 0.000 0.823 19 S HN 0.409 nan 8.310 nan 0.000 0.469 20 c N 1.843 120.529 118.600 0.144 0.000 2.453 20 c HA -0.047 4.550 4.570 0.046 0.000 0.277 20 c C 2.504 176.641 174.090 0.077 0.000 1.262 20 c CA 1.398 57.706 56.329 -0.034 0.000 1.718 20 c CB -1.521 40.842 42.510 -0.245 0.000 2.031 20 c HN 0.726 nan 8.230 nan 0.000 0.480 21 D N 0.258 120.699 120.400 0.068 0.000 2.133 21 D HA -0.201 4.467 4.640 0.046 0.000 0.195 21 D C 1.701 178.051 176.300 0.083 0.000 0.997 21 D CA 2.112 56.152 54.000 0.067 0.000 0.840 21 D CB -0.404 40.428 40.800 0.053 0.000 0.947 21 D HN 0.679 nan 8.370 nan 0.000 0.452 22 D N -1.790 118.674 120.400 0.107 0.000 2.084 22 D HA -0.221 4.446 4.640 0.046 0.000 0.194 22 D C 1.951 178.311 176.300 0.101 0.000 0.990 22 D CA 1.542 55.599 54.000 0.094 0.000 0.826 22 D CB -0.188 40.674 40.800 0.104 0.000 0.971 22 D HN 0.383 nan 8.370 nan 0.000 0.453 23 H N -0.801 118.326 119.070 0.095 0.000 2.289 23 H HA -0.154 4.430 4.556 0.048 0.000 0.296 23 H C 2.092 177.432 175.328 0.020 0.000 1.091 23 H CA 2.449 58.555 56.048 0.096 0.000 1.274 23 H CB -0.557 29.374 29.762 0.282 0.000 1.364 23 H HN 0.270 nan 8.280 nan 0.000 0.490 24 c N 0.812 119.488 118.600 0.127 0.000 2.413 24 c HA -0.095 4.503 4.570 0.046 0.000 0.276 24 c C 2.629 176.683 174.090 -0.060 0.000 1.236 24 c CA 1.356 57.707 56.329 0.037 0.000 1.735 24 c CB -0.670 41.891 42.510 0.084 0.000 2.031 24 c HN 0.617 nan 8.230 nan 0.000 0.474 25 K N 0.549 120.931 120.400 -0.030 0.000 2.031 25 K HA -0.078 4.269 4.320 0.046 0.000 0.205 25 K C 1.525 178.070 176.600 -0.092 0.000 1.049 25 K CA 1.657 57.926 56.287 -0.030 0.000 0.939 25 K CB -0.235 32.269 32.500 0.007 0.000 0.717 25 K HN 0.608 nan 8.250 nan 0.000 0.438 26 N N -0.368 118.252 118.700 -0.133 0.000 2.415 26 N HA -0.001 4.766 4.740 0.046 0.000 0.174 26 N C 1.376 176.682 175.510 -0.340 0.000 1.048 26 N CA 0.190 53.148 53.050 -0.154 0.000 0.895 26 N CB 0.417 38.868 38.487 -0.061 0.000 1.036 26 N HN -0.068 nan 8.380 nan 0.000 0.449 27 K N 1.102 121.244 120.400 -0.430 0.000 2.168 27 K HA 0.119 4.466 4.320 0.046 0.000 0.201 27 K C 1.065 177.258 176.600 -0.679 0.000 1.049 27 K CA 0.899 56.873 56.287 -0.522 0.000 0.974 27 K CB 0.188 32.363 32.500 -0.542 0.000 0.792 27 K HN 0.268 nan 8.250 nan 0.000 0.463 28 E N -0.043 119.796 120.200 -0.600 0.000 2.476 28 E HA 0.026 4.403 4.350 0.046 0.000 0.199 28 E C -0.653 175.802 176.600 -0.242 0.000 1.021 28 E CA -0.063 56.121 56.400 -0.359 0.000 0.907 28 E CB 0.262 29.855 29.700 -0.179 0.000 0.974 28 E HN 0.290 nan 8.360 nan 0.000 0.489 29 H N -0.590 118.446 119.070 -0.056 0.000 2.862 29 H HA -0.160 4.424 4.556 0.046 0.000 0.290 29 H C 0.084 175.404 175.328 -0.013 0.000 1.211 29 H CA 0.696 56.727 56.048 -0.028 0.000 1.140 29 H CB -2.434 27.314 29.762 -0.024 0.000 1.341 29 H HN 0.188 nan 8.280 nan 0.000 0.392 30 L N -0.571 120.674 121.223 0.037 0.000 2.578 30 L HA 0.350 4.717 4.340 0.046 0.000 0.259 30 L C 2.280 179.171 176.870 0.037 0.000 1.082 30 L CA -0.952 53.911 54.840 0.039 0.000 0.843 30 L CB 0.476 42.553 42.059 0.029 0.000 1.535 30 L HN -0.081 nan 8.230 nan 0.000 0.510 31 I N -0.613 119.979 120.570 0.036 0.000 2.277 31 I HA -0.086 4.111 4.170 0.046 0.000 0.243 31 I C 0.505 176.641 176.117 0.032 0.000 1.094 31 I CA 1.158 62.477 61.300 0.033 0.000 1.393 31 I CB -0.020 37.999 38.000 0.031 0.000 1.078 31 I HN 0.615 nan 8.210 nan 0.000 0.417 32 K N -0.259 120.162 120.400 0.036 0.000 2.658 32 K HA 0.635 4.983 4.320 0.046 0.000 0.293 32 K C -0.986 175.642 176.600 0.046 0.000 1.026 32 K CA -0.982 55.327 56.287 0.037 0.000 0.871 32 K CB 1.343 33.862 32.500 0.031 0.000 1.524 32 K HN -0.028 nan 8.250 nan 0.000 0.400 33 G N 0.316 109.143 108.800 0.045 0.000 2.690 33 G HA2 0.763 4.750 3.960 0.046 0.000 0.291 33 G HA3 0.763 4.750 3.960 0.046 0.000 0.291 33 G C -1.746 173.174 174.900 0.032 0.000 1.403 33 G CA -1.108 44.020 45.100 0.047 0.000 0.864 33 G HN 0.866 nan 8.290 nan 0.000 0.480 34 R N -1.126 119.393 120.500 0.032 0.000 2.680 34 R HA 0.615 4.982 4.340 0.046 0.000 0.269 34 R C -1.130 175.182 176.300 0.020 0.000 1.026 34 R CA -0.734 55.376 56.100 0.017 0.000 0.889 34 R CB 0.682 30.984 30.300 0.004 0.000 1.241 34 R HN 0.534 nan 8.270 nan 0.000 0.463 35 c N 1.713 120.323 118.600 0.016 0.000 2.605 35 c HA 0.460 5.057 4.570 0.046 0.000 0.404 35 c C 0.640 174.735 174.090 0.009 0.000 1.284 35 c CA -0.360 55.996 56.329 0.046 0.000 2.199 35 c CB 0.036 42.613 42.510 0.111 0.000 2.647 35 c HN 0.701 nan 8.230 nan 0.000 0.604 36 R N 1.114 121.609 120.500 -0.008 0.000 2.944 36 R HA 0.283 4.651 4.340 0.046 0.000 0.233 36 R C 0.789 176.931 176.300 -0.262 0.000 1.346 36 R CA -0.591 55.396 56.100 -0.188 0.000 1.082 36 R CB 0.535 30.554 30.300 -0.469 0.000 1.434 36 R HN 0.788 nan 8.270 nan 0.000 0.510 37 D N -0.051 120.145 120.400 -0.341 0.000 2.378 37 D HA -0.148 4.520 4.640 0.046 0.000 0.222 37 D C 0.604 176.501 176.300 -0.672 0.000 0.980 37 D CA 0.762 54.458 54.000 -0.506 0.000 0.907 37 D CB -0.204 40.416 40.800 -0.300 0.000 0.899 37 D HN 0.512 nan 8.370 nan 0.000 0.527 38 D N -0.166 120.005 120.400 -0.382 0.000 2.349 38 D HA -0.112 4.556 4.640 0.046 0.000 0.224 38 D C 0.454 176.691 176.300 -0.105 0.000 1.029 38 D CA -0.518 53.368 54.000 -0.191 0.000 0.879 38 D CB -1.174 39.666 40.800 0.067 0.000 0.906 38 D HN 0.314 nan 8.370 nan 0.000 0.528 39 F N -0.225 119.813 119.950 0.147 0.000 3.093 39 F HA -0.277 4.264 4.527 0.022 0.000 0.287 39 F C 0.503 176.336 175.800 0.055 0.000 0.882 39 F CA 0.213 58.296 58.000 0.138 0.000 1.063 39 F CB -1.412 37.722 39.000 0.224 0.000 1.097 39 F HN 0.016 nan 8.300 nan 0.000 0.604 40 R N -0.294 120.307 120.500 0.168 0.000 2.787 40 R HA 0.630 4.997 4.340 0.046 0.000 0.271 40 R C -0.365 175.945 176.300 0.017 0.000 0.993 40 R CA -0.649 55.487 56.100 0.060 0.000 0.993 40 R CB 1.607 31.924 30.300 0.030 0.000 1.155 40 R HN 0.227 nan 8.270 nan 0.000 0.486 41 c N 2.000 120.408 118.600 -0.319 0.000 2.415 41 c HA 0.535 5.133 4.570 0.046 0.000 0.369 41 c C -0.954 172.976 174.090 -0.266 0.000 1.279 41 c CA -0.607 55.450 56.329 -0.453 0.000 1.886 41 c CB -0.906 40.840 42.510 -1.272 0.000 2.468 41 c HN 0.677 nan 8.230 nan 0.000 0.553 42 W N 5.275 126.454 121.300 -0.202 0.000 2.532 42 W HA 0.554 5.234 4.660 0.034 0.000 0.321 42 W C -0.173 176.300 176.519 -0.077 0.000 1.037 42 W CA -0.538 56.739 57.345 -0.112 0.000 1.220 42 W CB 1.173 30.580 29.460 -0.088 0.000 1.361 42 W HN 0.675 nan 8.180 nan 0.000 0.468 43 c N 1.923 120.600 118.600 0.128 0.000 2.366 43 c HA 0.762 5.359 4.570 0.046 0.000 0.345 43 c C 0.479 174.635 174.090 0.110 0.000 1.209 43 c CA -0.452 55.935 56.329 0.097 0.000 2.050 43 c CB 1.032 43.582 42.510 0.066 0.000 2.359 43 c HN 0.570 nan 8.230 nan 0.000 0.527 44 T N 3.054 117.657 114.554 0.082 0.000 2.824 44 T HA 0.634 5.011 4.350 0.046 0.000 0.280 44 T C -0.171 174.560 174.700 0.051 0.000 0.995 44 T CA -0.443 61.697 62.100 0.068 0.000 1.009 44 T CB 0.701 69.600 68.868 0.052 0.000 0.955 44 T HN 0.864 nan 8.240 nan 0.000 0.452 45 R N 1.680 122.208 120.500 0.047 0.000 2.808 45 R HA 0.495 4.862 4.340 0.046 0.000 0.272 45 R C -1.194 175.126 176.300 0.033 0.000 0.995 45 R CA -1.032 55.091 56.100 0.039 0.000 0.917 45 R CB 1.095 31.418 30.300 0.038 0.000 1.217 45 R HN 0.460 nan 8.270 nan 0.000 0.471 46 N N 0.379 119.096 118.700 0.028 0.000 2.492 46 N HA 0.229 4.996 4.740 0.046 0.000 0.262 46 N C -0.281 175.243 175.510 0.022 0.000 1.202 46 N CA 0.174 53.238 53.050 0.023 0.000 0.926 46 N CB 0.707 39.206 38.487 0.020 0.000 1.078 46 N HN 0.721 nan 8.380 nan 0.000 0.454 47 c N 0.000 118.612 118.600 0.020 0.000 0.000 47 c HA 0.000 4.597 4.570 0.046 0.000 0.000 47 c CA 0.000 56.340 56.329 0.019 0.000 0.000 47 c CB 0.000 42.524 42.510 0.023 0.000 0.000 47 c HN 0.000 nan 8.230 nan 0.000 0.000