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 1mvf_1_D DATA FIRST_RESID 4 DATA SEQUENCE SSVKRWGNSP AVRIPATLMQ ALNLNIDDEV KIDLVDGKLI IEPV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.004 0.000 1.055 4 S CA 0.000 58.201 58.200 0.001 0.000 1.107 4 S CB 0.000 63.202 63.200 0.003 0.000 0.593 5 S N -0.494 115.210 115.700 0.007 0.000 2.578 5 S HA 0.665 5.135 4.470 -0.001 0.000 0.272 5 S C -1.400 173.211 174.600 0.018 0.000 1.145 5 S CA -0.833 57.374 58.200 0.011 0.000 0.835 5 S CB 1.297 64.502 63.200 0.009 0.000 1.104 5 S HN 1.236 nan 8.310 nan 0.000 0.458 6 V N 1.431 121.359 119.914 0.023 0.000 2.432 6 V HA 0.763 4.883 4.120 -0.001 0.000 0.271 6 V C 0.203 176.320 176.094 0.040 0.000 1.046 6 V CA 0.805 63.126 62.300 0.035 0.000 0.945 6 V CB 0.085 31.928 31.823 0.034 0.000 0.992 6 V HN 1.376 nan 8.190 nan 0.000 0.471 7 K N 5.525 125.957 120.400 0.053 0.000 2.221 7 K HA 0.668 4.988 4.320 -0.001 0.000 0.243 7 K C -0.128 176.530 176.600 0.096 0.000 0.968 7 K CA -0.959 55.362 56.287 0.058 0.000 0.846 7 K CB 1.175 33.699 32.500 0.039 0.000 1.141 7 K HN 0.806 nan 8.250 nan 0.000 0.434 8 R N 1.334 121.889 120.500 0.091 0.000 2.248 8 R HA 0.161 4.500 4.340 -0.001 0.000 0.328 8 R C -0.927 175.493 176.300 0.199 0.000 1.067 8 R CA -0.437 55.733 56.100 0.117 0.000 0.924 8 R CB 0.267 30.614 30.300 0.077 0.000 1.013 8 R HN 0.773 nan 8.270 nan 0.000 0.454 9 W N 7.259 128.559 121.300 -0.000 0.000 2.060 9 W HA 0.297 4.957 4.660 -0.000 0.000 0.347 9 W C 0.345 176.864 176.519 -0.000 0.000 0.831 9 W CA -0.468 56.877 57.345 -0.000 0.000 1.590 9 W CB -0.414 29.046 29.460 -0.000 0.000 1.737 9 W HN 0.963 nan 8.180 nan 0.000 0.329 10 G N 4.240 113.205 108.800 0.274 0.000 2.889 10 G HA2 -0.459 3.500 3.960 -0.001 0.000 0.308 10 G HA3 -0.459 3.500 3.960 -0.001 0.000 0.308 10 G C 1.000 175.921 174.900 0.036 0.000 1.248 10 G CA 0.951 46.130 45.100 0.131 0.000 0.982 10 G HN 0.446 nan 8.290 nan 0.000 0.571 11 N N 1.824 120.501 118.700 -0.039 0.000 2.336 11 N HA 0.413 5.152 4.740 -0.001 0.000 0.189 11 N C -0.199 175.267 175.510 -0.073 0.000 1.113 11 N CA 1.083 54.100 53.050 -0.056 0.000 0.858 11 N CB 0.199 38.639 38.487 -0.078 0.000 0.970 11 N HN 0.598 nan 8.380 nan 0.000 0.471 12 S N -0.549 115.104 115.700 -0.078 0.000 2.547 12 S HA 0.454 4.923 4.470 -0.001 0.000 0.270 12 S C -2.892 171.712 174.600 0.006 0.000 1.150 12 S CA -0.972 57.188 58.200 -0.068 0.000 0.850 12 S CB 2.118 65.227 63.200 -0.150 0.000 1.118 12 S HN -0.080 nan 8.310 nan 0.000 0.461 13 P HA 0.594 nan 4.420 nan 0.000 0.275 13 P C -1.342 176.017 177.300 0.098 0.000 1.228 13 P CA -0.164 62.972 63.100 0.060 0.000 0.786 13 P CB 0.636 32.356 31.700 0.034 0.000 0.927 14 A N 1.874 124.784 122.820 0.150 0.000 2.594 14 A HA 0.656 4.976 4.320 -0.001 0.000 0.295 14 A C -1.572 176.095 177.584 0.139 0.000 1.071 14 A CA -0.534 51.627 52.037 0.207 0.000 0.685 14 A CB 1.254 20.530 19.000 0.460 0.000 1.285 14 A HN 0.270 nan 8.150 nan 0.000 0.405 15 V N 2.133 122.120 119.914 0.120 0.000 2.483 15 V HA 0.431 4.551 4.120 -0.001 0.000 0.297 15 V C 0.027 176.152 176.094 0.052 0.000 1.027 15 V CA -0.651 61.690 62.300 0.068 0.000 0.855 15 V CB 1.547 33.401 31.823 0.051 0.000 0.995 15 V HN 0.901 nan 8.190 nan 0.000 0.424 16 R N 4.387 124.896 120.500 0.015 0.000 2.490 16 R HA 0.465 4.805 4.340 -0.001 0.000 0.280 16 R C -0.850 175.447 176.300 -0.004 0.000 1.077 16 R CA -0.540 55.551 56.100 -0.015 0.000 1.065 16 R CB 0.951 31.221 30.300 -0.050 0.000 1.003 16 R HN 0.461 nan 8.270 nan 0.000 0.470 17 I N 5.347 125.915 120.570 -0.004 0.000 2.312 17 I HA 0.212 4.382 4.170 -0.001 0.000 0.290 17 I C -1.631 174.481 176.117 -0.008 0.000 1.008 17 I CA -3.069 58.232 61.300 0.001 0.000 1.226 17 I CB 0.729 38.735 38.000 0.010 0.000 1.371 17 I HN 0.361 nan 8.210 nan 0.000 0.468 18 P HA 0.051 nan 4.420 nan 0.000 0.266 18 P C 0.756 178.051 177.300 -0.009 0.000 1.195 18 P CA -0.136 62.958 63.100 -0.011 0.000 0.768 18 P CB 1.051 32.747 31.700 -0.008 0.000 0.838 19 A N 3.707 126.520 122.820 -0.011 0.000 1.958 19 A HA -0.238 4.082 4.320 -0.001 0.000 0.221 19 A C 2.115 179.696 177.584 -0.005 0.000 1.178 19 A CA 2.694 54.725 52.037 -0.009 0.000 0.642 19 A CB -1.881 17.112 19.000 -0.011 0.000 0.816 19 A HN 0.716 nan 8.150 nan 0.000 0.453 20 T N -1.868 112.684 114.554 -0.005 0.000 2.867 20 T HA -0.017 4.332 4.350 -0.001 0.000 0.268 20 T C 1.766 176.465 174.700 -0.001 0.000 1.057 20 T CA 1.354 63.452 62.100 -0.003 0.000 1.136 20 T CB -0.434 68.433 68.868 -0.003 0.000 0.874 20 T HN 0.323 nan 8.240 nan 0.000 0.466 21 L N -0.458 120.765 121.223 -0.000 0.000 2.156 21 L HA 0.071 4.411 4.340 -0.001 0.000 0.208 21 L C 2.955 179.827 176.870 0.003 0.000 1.095 21 L CA 0.675 55.516 54.840 0.002 0.000 0.770 21 L CB -0.480 41.581 42.059 0.003 0.000 0.914 21 L HN 0.207 nan 8.230 nan 0.000 0.439 22 M N -0.617 118.984 119.600 0.002 0.000 2.117 22 M HA -0.219 4.261 4.480 -0.001 0.000 0.262 22 M C 2.220 178.522 176.300 0.003 0.000 1.065 22 M CA 1.790 57.092 55.300 0.004 0.000 1.114 22 M CB -0.964 31.637 32.600 0.002 0.000 1.361 22 M HN 0.332 nan 8.290 nan 0.000 0.408 23 Q N -0.274 119.527 119.800 0.001 0.000 2.079 23 Q HA -0.066 4.273 4.340 -0.001 0.000 0.200 23 Q C 2.229 178.230 176.000 0.002 0.000 0.974 23 Q CA 1.562 57.366 55.803 0.001 0.000 0.840 23 Q CB -0.324 28.413 28.738 -0.000 0.000 0.898 23 Q HN 0.567 nan 8.270 nan 0.000 0.430 24 A N 1.013 123.834 122.820 0.002 0.000 1.908 24 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 24 A C 1.811 179.397 177.584 0.003 0.000 1.181 24 A CA 1.247 53.286 52.037 0.002 0.000 0.627 24 A CB -0.435 18.566 19.000 0.003 0.000 0.818 24 A HN 0.315 nan 8.150 nan 0.000 0.445 25 L N -0.861 120.365 121.223 0.005 0.000 2.700 25 L HA 0.122 4.462 4.340 -0.001 0.000 0.234 25 L C -0.131 176.743 176.870 0.006 0.000 1.156 25 L CA -0.264 54.580 54.840 0.006 0.000 0.946 25 L CB -0.308 41.755 42.059 0.007 0.000 1.216 25 L HN 0.352 nan 8.230 nan 0.000 0.493 26 N N 1.152 119.855 118.700 0.005 0.000 2.716 26 N HA -0.187 4.553 4.740 -0.001 0.000 0.250 26 N C -0.302 175.212 175.510 0.007 0.000 1.033 26 N CA 0.861 53.914 53.050 0.005 0.000 0.727 26 N CB -1.247 37.243 38.487 0.005 0.000 0.950 26 N HN 0.360 nan 8.380 nan 0.000 0.541 27 L N 0.397 121.624 121.223 0.008 0.000 2.334 27 L HA 0.335 4.675 4.340 -0.001 0.000 0.277 27 L C 0.482 177.358 176.870 0.010 0.000 1.075 27 L CA -0.367 54.480 54.840 0.010 0.000 0.804 27 L CB 0.994 43.060 42.059 0.013 0.000 1.174 27 L HN 0.066 nan 8.230 nan 0.000 0.438 28 N N 1.596 120.303 118.700 0.013 0.000 2.321 28 N HA 0.471 5.211 4.740 -0.001 0.000 0.290 28 N C -0.793 174.728 175.510 0.019 0.000 1.212 28 N CA -0.812 52.245 53.050 0.013 0.000 0.767 28 N CB 1.595 40.088 38.487 0.011 0.000 1.494 28 N HN 0.246 nan 8.380 nan 0.000 0.479 29 I N 1.570 122.152 120.570 0.021 0.000 2.880 29 I HA -0.087 4.083 4.170 -0.001 0.000 0.296 29 I C 0.548 176.684 176.117 0.032 0.000 1.220 29 I CA 1.178 62.497 61.300 0.031 0.000 1.435 29 I CB -0.159 37.860 38.000 0.031 0.000 1.339 29 I HN 0.716 nan 8.210 nan 0.000 0.583 30 D N 1.407 121.832 120.400 0.041 0.000 2.911 30 D HA -0.156 4.484 4.640 -0.001 0.000 0.199 30 D C 0.042 176.358 176.300 0.026 0.000 1.041 30 D CA 0.858 54.879 54.000 0.034 0.000 1.013 30 D CB -0.641 40.176 40.800 0.028 0.000 1.093 30 D HN 0.566 nan 8.370 nan 0.000 0.431 31 D N 1.517 121.932 120.400 0.025 0.000 2.350 31 D HA 0.199 4.838 4.640 -0.001 0.000 0.249 31 D C 0.427 176.739 176.300 0.020 0.000 1.119 31 D CA 0.294 54.306 54.000 0.019 0.000 0.886 31 D CB 0.828 41.639 40.800 0.017 0.000 1.195 31 D HN -0.090 nan 8.370 nan 0.000 0.437 32 E N 0.229 120.438 120.200 0.015 0.000 2.366 32 E HA 0.399 4.749 4.350 -0.001 0.000 0.266 32 E C 0.353 176.961 176.600 0.013 0.000 1.051 32 E CA -0.762 55.646 56.400 0.014 0.000 0.884 32 E CB 1.556 31.261 29.700 0.009 0.000 1.006 32 E HN 0.380 nan 8.360 nan 0.000 0.417 33 V N -1.644 118.279 119.914 0.014 0.000 3.102 33 V HA 0.795 4.914 4.120 -0.001 0.000 0.312 33 V C -0.586 175.515 176.094 0.010 0.000 1.135 33 V CA -1.150 61.158 62.300 0.013 0.000 1.022 33 V CB 2.465 34.300 31.823 0.018 0.000 1.056 33 V HN 0.435 nan 8.190 nan 0.000 0.436 34 K N 2.262 122.667 120.400 0.009 0.000 2.307 34 K HA 0.733 5.053 4.320 -0.001 0.000 0.263 34 K C -0.656 175.949 176.600 0.008 0.000 0.973 34 K CA -0.257 56.034 56.287 0.007 0.000 0.846 34 K CB 1.372 33.875 32.500 0.005 0.000 1.100 34 K HN 0.706 nan 8.250 nan 0.000 0.438 35 I N 1.720 122.295 120.570 0.007 0.000 2.412 35 I HA 0.540 4.709 4.170 -0.001 0.000 0.296 35 I C -0.133 175.987 176.117 0.006 0.000 0.987 35 I CA -0.394 60.911 61.300 0.008 0.000 1.180 35 I CB 1.778 39.783 38.000 0.009 0.000 1.340 35 I HN 0.644 nan 8.210 nan 0.000 0.455 36 D N 4.009 124.413 120.400 0.006 0.000 2.713 36 D HA 0.450 5.090 4.640 -0.001 0.000 0.306 36 D C -1.908 174.395 176.300 0.005 0.000 1.299 36 D CA -0.502 53.500 54.000 0.004 0.000 0.823 36 D CB 1.950 42.753 40.800 0.004 0.000 1.353 36 D HN 0.254 nan 8.370 nan 0.000 0.447 37 L N 1.577 122.802 121.223 0.004 0.000 2.318 37 L HA 0.669 5.009 4.340 -0.001 0.000 0.277 37 L C -1.595 175.277 176.870 0.003 0.000 1.008 37 L CA -0.462 54.380 54.840 0.004 0.000 0.846 37 L CB 1.152 43.213 42.059 0.003 0.000 1.220 37 L HN 0.223 nan 8.230 nan 0.000 0.423 38 V N 4.301 124.218 119.914 0.004 0.000 2.577 38 V HA 0.431 4.551 4.120 -0.001 0.000 0.303 38 V C -0.343 175.753 176.094 0.003 0.000 1.042 38 V CA -0.777 61.526 62.300 0.003 0.000 0.872 38 V CB 1.587 33.413 31.823 0.004 0.000 0.998 38 V HN 0.767 nan 8.190 nan 0.000 0.423 39 D N 3.855 124.257 120.400 0.003 0.000 2.772 39 D HA -0.197 4.443 4.640 -0.001 0.000 0.233 39 D C 1.305 177.606 176.300 0.003 0.000 1.143 39 D CA 1.607 55.608 54.000 0.003 0.000 0.700 39 D CB -0.865 39.937 40.800 0.003 0.000 1.076 39 D HN 1.536 nan 8.370 nan 0.000 0.430 40 G N -0.310 108.492 108.800 0.003 0.000 2.155 40 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.257 40 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.257 40 G C 0.209 175.112 174.900 0.004 0.000 0.983 40 G CA 1.019 46.121 45.100 0.004 0.000 0.676 40 G HN 0.485 nan 8.290 nan 0.000 0.528 41 K N -0.575 119.828 120.400 0.005 0.000 2.318 41 K HA 0.674 4.994 4.320 -0.001 0.000 0.249 41 K C -0.141 176.463 176.600 0.006 0.000 0.942 41 K CA -1.027 55.264 56.287 0.006 0.000 0.808 41 K CB 2.492 34.995 32.500 0.005 0.000 1.189 41 K HN 0.116 nan 8.250 nan 0.000 0.428 42 L N 3.996 125.224 121.223 0.008 0.000 2.319 42 L HA 0.291 4.631 4.340 -0.001 0.000 0.280 42 L C -0.951 175.924 176.870 0.010 0.000 1.099 42 L CA -0.532 54.313 54.840 0.009 0.000 0.828 42 L CB 0.352 42.418 42.059 0.012 0.000 1.150 42 L HN 0.462 nan 8.230 nan 0.000 0.442 43 I N 6.675 127.250 120.570 0.009 0.000 2.441 43 I HA 0.404 4.574 4.170 -0.001 0.000 0.295 43 I C -0.069 176.054 176.117 0.011 0.000 0.994 43 I CA -0.494 60.811 61.300 0.009 0.000 1.144 43 I CB 1.698 39.702 38.000 0.007 0.000 1.314 43 I HN 0.527 nan 8.210 nan 0.000 0.445 44 I N 5.020 125.597 120.570 0.012 0.000 2.439 44 I HA 0.363 4.533 4.170 -0.001 0.000 0.285 44 I C -0.213 175.912 176.117 0.012 0.000 1.021 44 I CA -0.404 60.904 61.300 0.014 0.000 1.091 44 I CB 2.034 40.046 38.000 0.019 0.000 1.242 44 I HN 0.607 nan 8.210 nan 0.000 0.439 45 E N 8.488 128.695 120.200 0.011 0.000 2.256 45 E HA 0.513 4.863 4.350 -0.001 0.000 0.268 45 E C -2.699 173.907 176.600 0.010 0.000 0.877 45 E CA -2.118 54.287 56.400 0.009 0.000 0.757 45 E CB 2.672 32.376 29.700 0.007 0.000 1.183 45 E HN 0.183 nan 8.360 nan 0.000 0.418 46 P HA -0.039 nan 4.420 nan 0.000 0.267 46 P C -0.325 176.980 177.300 0.008 0.000 1.200 46 P CA -0.248 62.858 63.100 0.009 0.000 0.772 46 P CB 0.590 32.295 31.700 0.009 0.000 0.855 47 V N 0.000 119.919 119.914 0.008 0.000 0.000 47 V HA 0.000 4.120 4.120 -0.001 0.000 0.000 47 V CA 0.000 62.304 62.300 0.006 0.000 0.000 47 V CB 0.000 31.827 31.823 0.006 0.000 0.000 47 V HN 0.000 nan 8.190 nan 0.000 0.000