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 3i8z_1_A DATA FIRST_RESID 11 DATA SEQUENCE FAVESIEKKR IRKGRVEYLV KWRGWSPKYN TWEPEENILD PRLLIAFQNR 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.864 175.800 0.107 0.000 0.967 11 F CA 0.000 58.038 58.000 0.064 0.000 1.383 11 F CB 0.000 39.024 39.000 0.040 0.000 1.145 12 A N 0.742 123.772 122.820 0.351 0.000 2.015 12 A HA 0.110 4.447 4.320 0.028 0.000 0.219 12 A C 0.625 178.493 177.584 0.473 0.000 1.163 12 A CA 1.005 53.277 52.037 0.391 0.000 0.646 12 A CB -0.367 18.861 19.000 0.380 0.000 0.806 12 A HN 0.394 nan 8.150 nan 0.000 0.448 13 V N 1.409 121.517 119.914 0.323 0.000 2.381 13 V HA 0.028 4.165 4.120 0.028 0.000 0.257 13 V C 1.247 177.344 176.094 0.004 0.000 1.057 13 V CA 0.527 62.822 62.300 -0.009 0.000 1.013 13 V CB 0.368 32.117 31.823 -0.124 0.000 1.069 13 V HN 0.736 nan 8.190 nan 0.000 0.484 14 E N 3.602 123.791 120.200 -0.017 0.000 2.051 14 E HA -0.039 4.328 4.350 0.028 0.000 0.189 14 E C 0.907 177.466 176.600 -0.067 0.000 0.979 14 E CA 0.844 57.247 56.400 0.006 0.000 0.803 14 E CB 0.335 30.061 29.700 0.043 0.000 0.761 14 E HN 0.617 nan 8.360 nan 0.000 0.451 15 S N -0.313 115.299 115.700 -0.147 0.000 2.546 15 S HA 0.390 4.877 4.470 0.028 0.000 0.272 15 S C -1.217 173.243 174.600 -0.233 0.000 1.140 15 S CA -0.960 57.145 58.200 -0.158 0.000 0.920 15 S CB 0.941 64.071 63.200 -0.116 0.000 1.083 15 S HN 0.151 nan 8.310 nan 0.000 0.476 16 I N 4.820 125.256 120.570 -0.222 0.000 2.312 16 I HA 0.335 4.522 4.170 0.028 0.000 0.291 16 I C 1.154 177.174 176.117 -0.162 0.000 1.031 16 I CA -0.001 61.160 61.300 -0.232 0.000 1.293 16 I CB 1.268 39.094 38.000 -0.290 0.000 1.403 16 I HN 0.799 nan 8.210 nan 0.000 0.484 17 E N 5.282 125.379 120.200 -0.172 0.000 2.201 17 E HA 0.151 4.518 4.350 0.028 0.000 0.193 17 E C 0.121 176.677 176.600 -0.073 0.000 0.957 17 E CA 0.600 56.919 56.400 -0.135 0.000 0.858 17 E CB 0.873 30.463 29.700 -0.183 0.000 0.816 17 E HN 0.551 nan 8.360 nan 0.000 0.475 18 K N 0.293 120.656 120.400 -0.061 0.000 2.578 18 K HA 0.335 4.672 4.320 0.028 0.000 0.287 18 K C -0.889 175.837 176.600 0.209 0.000 1.010 18 K CA -0.664 55.659 56.287 0.061 0.000 0.889 18 K CB 2.580 35.120 32.500 0.067 0.000 1.514 18 K HN -0.114 nan 8.250 nan 0.000 0.424 19 K N 0.822 121.399 120.400 0.296 0.000 2.443 19 K HA 0.653 4.990 4.320 0.028 0.000 0.251 19 K C -0.846 175.894 176.600 0.233 0.000 0.972 19 K CA -1.101 55.346 56.287 0.268 0.000 0.833 19 K CB 2.798 35.339 32.500 0.069 0.000 1.317 19 K HN 0.753 nan 8.250 nan 0.000 0.441 20 R N 0.232 120.762 120.500 0.050 0.000 2.752 20 R HA 0.500 4.857 4.340 0.028 0.000 0.271 20 R C -1.266 174.921 176.300 -0.188 0.000 1.026 20 R CA -1.028 54.975 56.100 -0.162 0.000 0.901 20 R CB 0.998 30.995 30.300 -0.504 0.000 1.243 20 R HN 0.451 nan 8.270 nan 0.000 0.463 21 I N 1.383 121.846 120.570 -0.177 0.000 2.441 21 I HA 0.499 4.686 4.170 0.028 0.000 0.295 21 I C -0.220 175.803 176.117 -0.156 0.000 0.994 21 I CA -0.784 60.430 61.300 -0.144 0.000 1.144 21 I CB 1.602 39.542 38.000 -0.099 0.000 1.314 21 I HN 0.582 nan 8.210 nan 0.000 0.445 22 R N 4.461 124.882 120.500 -0.131 0.000 2.514 22 R HA 0.273 4.629 4.340 0.028 0.000 0.296 22 R C -0.148 176.106 176.300 -0.078 0.000 1.012 22 R CA -0.839 55.191 56.100 -0.116 0.000 0.897 22 R CB 1.777 31.999 30.300 -0.129 0.000 1.184 22 R HN 0.520 nan 8.270 nan 0.000 0.440 23 K N 1.273 121.634 120.400 -0.065 0.000 3.035 23 K HA -0.260 4.077 4.320 0.028 0.000 0.262 23 K C 0.499 177.075 176.600 -0.040 0.000 1.024 23 K CA 0.967 57.226 56.287 -0.046 0.000 0.748 23 K CB -1.099 31.378 32.500 -0.038 0.000 1.247 23 K HN 1.197 nan 8.250 nan 0.000 0.482 24 G N -0.623 108.149 108.800 -0.046 0.000 2.179 24 G HA2 -0.324 3.653 3.960 0.028 0.000 0.260 24 G HA3 -0.324 3.653 3.960 0.028 0.000 0.260 24 G C -0.076 174.800 174.900 -0.040 0.000 0.977 24 G CA 0.692 45.769 45.100 -0.039 0.000 0.641 24 G HN 0.429 nan 8.290 nan 0.000 0.533 25 R N -0.582 119.887 120.500 -0.051 0.000 2.711 25 R HA 0.603 4.960 4.340 0.028 0.000 0.284 25 R C -0.226 176.023 176.300 -0.085 0.000 0.968 25 R CA -0.865 55.205 56.100 -0.050 0.000 0.924 25 R CB 2.361 32.641 30.300 -0.033 0.000 1.162 25 R HN 0.059 nan 8.270 nan 0.000 0.465 26 V N 2.535 122.387 119.914 -0.105 0.000 2.530 26 V HA 0.162 4.299 4.120 0.028 0.000 0.282 26 V C 0.195 176.142 176.094 -0.245 0.000 1.048 26 V CA -0.052 62.122 62.300 -0.210 0.000 0.997 26 V CB 1.133 32.797 31.823 -0.265 0.000 0.987 26 V HN 0.709 nan 8.190 nan 0.000 0.477 27 E N 3.145 123.187 120.200 -0.263 0.000 2.256 27 E HA 0.538 4.905 4.350 0.028 0.000 0.267 27 E C -1.809 174.715 176.600 -0.125 0.000 0.892 27 E CA -0.722 55.618 56.400 -0.101 0.000 0.775 27 E CB 2.478 32.220 29.700 0.071 0.000 1.207 27 E HN 0.585 nan 8.360 nan 0.000 0.420 28 Y N 0.852 121.302 120.300 0.250 0.000 2.393 28 Y HA 0.287 4.819 4.550 -0.029 0.000 0.341 28 Y C -0.279 175.556 175.900 -0.108 0.000 0.988 28 Y CA -1.009 57.155 58.100 0.107 0.000 1.078 28 Y CB 1.191 39.639 38.460 -0.020 0.000 1.203 28 Y HN 0.366 nan 8.280 nan 0.000 0.453 29 L N 4.447 125.449 121.223 -0.369 0.000 2.315 29 L HA 0.511 4.868 4.340 0.028 0.000 0.283 29 L C -0.952 175.613 176.870 -0.508 0.000 1.089 29 L CA -0.195 54.107 54.840 -0.896 0.000 0.833 29 L CB 0.204 41.388 42.059 -1.458 0.000 1.170 29 L HN 0.427 nan 8.230 nan 0.000 0.442 30 V N 5.196 124.793 119.914 -0.528 0.000 2.398 30 V HA 0.401 4.538 4.120 0.028 0.000 0.286 30 V C -0.070 175.585 176.094 -0.731 0.000 1.026 30 V CA -0.884 61.005 62.300 -0.685 0.000 0.868 30 V CB 1.488 32.671 31.823 -1.066 0.000 0.982 30 V HN 0.735 nan 8.190 nan 0.000 0.443 31 K N 4.864 124.947 120.400 -0.529 0.000 2.248 31 K HA 0.300 4.636 4.320 0.028 0.000 0.281 31 K C -1.184 175.214 176.600 -0.337 0.000 1.054 31 K CA -0.128 55.963 56.287 -0.327 0.000 0.903 31 K CB 0.420 32.831 32.500 -0.148 0.000 1.077 31 K HN 0.520 nan 8.250 nan 0.000 0.474 32 W N 4.290 125.641 121.300 0.086 0.000 2.365 32 W HA 0.375 5.072 4.660 0.060 0.000 0.316 32 W C 0.575 177.217 176.519 0.206 0.000 1.164 32 W CA -0.903 56.513 57.345 0.118 0.000 1.204 32 W CB 0.766 30.262 29.460 0.060 0.000 1.213 32 W HN 0.441 nan 8.180 nan 0.000 0.539 33 R N 1.865 122.621 120.500 0.426 0.000 2.484 33 R HA 0.270 4.627 4.340 0.028 0.000 0.293 33 R C 1.251 177.757 176.300 0.342 0.000 1.023 33 R CA 1.511 57.790 56.100 0.298 0.000 1.037 33 R CB -0.108 30.329 30.300 0.229 0.000 0.951 33 R HN 0.916 nan 8.270 nan 0.000 0.418 34 G N 3.174 112.085 108.800 0.184 0.000 2.176 34 G HA2 -0.265 3.712 3.960 0.028 0.000 0.253 34 G HA3 -0.265 3.712 3.960 0.028 0.000 0.253 34 G C -0.754 174.040 174.900 -0.177 0.000 0.979 34 G CA 0.239 45.335 45.100 -0.007 0.000 0.641 34 G HN 0.616 nan 8.290 nan 0.000 0.530 35 W N 1.554 122.926 121.300 0.121 0.000 2.632 35 W HA 0.677 5.352 4.660 0.025 0.000 0.328 35 W C 0.862 177.523 176.519 0.237 0.000 1.044 35 W CA -0.259 57.180 57.345 0.157 0.000 1.225 35 W CB 1.427 30.975 29.460 0.148 0.000 1.396 35 W HN 0.498 nan 8.180 nan 0.000 0.499 36 S N 2.210 118.206 115.700 0.494 0.000 2.580 36 S HA 0.153 4.639 4.470 0.028 0.000 0.266 36 S C -1.679 173.106 174.600 0.308 0.000 1.354 36 S CA -0.648 57.745 58.200 0.322 0.000 1.008 36 S CB 0.998 64.334 63.200 0.226 0.000 0.898 36 S HN 0.334 nan 8.310 nan 0.000 0.555 37 P HA -0.093 nan 4.420 nan 0.000 0.223 37 P C 1.100 178.422 177.300 0.037 0.000 1.144 37 P CA 1.166 64.318 63.100 0.087 0.000 0.783 37 P CB -0.130 31.589 31.700 0.031 0.000 0.771 38 K N -1.363 119.012 120.400 -0.042 0.000 2.362 38 K HA -0.132 4.205 4.320 0.028 0.000 0.200 38 K C 0.731 177.151 176.600 -0.299 0.000 1.046 38 K CA 1.267 57.425 56.287 -0.214 0.000 0.952 38 K CB -0.677 31.624 32.500 -0.333 0.000 0.753 38 K HN 0.144 nan 8.250 nan 0.000 0.466 39 Y N 1.480 121.877 120.300 0.162 0.000 2.468 39 Y HA 0.218 4.783 4.550 0.025 0.000 0.268 39 Y C -0.064 175.971 175.900 0.225 0.000 1.177 39 Y CA -1.010 57.195 58.100 0.175 0.000 1.265 39 Y CB -0.267 38.320 38.460 0.213 0.000 1.103 39 Y HN 0.028 nan 8.280 nan 0.000 0.522 40 N N 1.299 120.127 118.700 0.213 0.000 2.407 40 N HA 0.050 4.807 4.740 0.028 0.000 0.250 40 N C 0.335 175.897 175.510 0.087 0.000 1.236 40 N CA 0.513 53.608 53.050 0.075 0.000 0.879 40 N CB 0.573 38.998 38.487 -0.104 0.000 1.088 40 N HN 0.208 nan 8.380 nan 0.000 0.450 41 T N -2.178 112.419 114.554 0.071 0.000 2.876 41 T HA 0.471 4.838 4.350 0.028 0.000 0.289 41 T C -0.837 173.842 174.700 -0.036 0.000 1.014 41 T CA -0.857 61.335 62.100 0.153 0.000 0.986 41 T CB 0.603 69.738 68.868 0.446 0.000 1.021 41 T HN 0.360 nan 8.240 nan 0.000 0.458 42 W N 2.218 123.575 121.300 0.096 0.000 2.437 42 W HA 0.420 5.092 4.660 0.020 0.000 0.312 42 W C 0.436 177.005 176.519 0.083 0.000 1.242 42 W CA -0.448 56.933 57.345 0.060 0.000 1.340 42 W CB 0.687 30.165 29.460 0.031 0.000 1.327 42 W HN 0.495 nan 8.180 nan 0.000 0.476 43 E N 5.020 125.397 120.200 0.295 0.000 2.151 43 E HA 0.284 4.651 4.350 0.028 0.000 0.275 43 E C -2.230 174.498 176.600 0.213 0.000 0.936 43 E CA -2.279 54.267 56.400 0.244 0.000 0.777 43 E CB 1.265 31.100 29.700 0.225 0.000 1.108 43 E HN -0.005 nan 8.360 nan 0.000 0.401 44 P HA -0.095 nan 4.420 nan 0.000 0.265 44 P C 0.920 178.302 177.300 0.137 0.000 1.187 44 P CA 0.355 63.519 63.100 0.107 0.000 0.766 44 P CB 0.527 32.275 31.700 0.080 0.000 0.820 45 E N 3.494 123.766 120.200 0.120 0.000 2.130 45 E HA -0.298 4.069 4.350 0.028 0.000 0.196 45 E C 1.227 177.919 176.600 0.153 0.000 0.998 45 E CA 1.407 57.936 56.400 0.215 0.000 0.806 45 E CB -0.572 29.253 29.700 0.208 0.000 0.738 45 E HN 0.640 nan 8.360 nan 0.000 0.459 46 E N 0.853 121.115 120.200 0.103 0.000 2.338 46 E HA -0.175 4.192 4.350 0.028 0.000 0.197 46 E C 1.202 177.854 176.600 0.086 0.000 1.007 46 E CA 0.927 57.375 56.400 0.080 0.000 0.849 46 E CB -0.169 29.566 29.700 0.058 0.000 0.774 46 E HN 0.202 nan 8.360 nan 0.000 0.506 47 N N 0.933 119.698 118.700 0.108 0.000 2.416 47 N HA 0.017 4.774 4.740 0.028 0.000 0.177 47 N C 1.850 177.439 175.510 0.132 0.000 1.036 47 N CA 1.242 54.363 53.050 0.120 0.000 0.901 47 N CB 0.162 38.736 38.487 0.145 0.000 0.976 47 N HN 0.619 nan 8.380 nan 0.000 0.444 48 I N -4.058 116.583 120.570 0.119 0.000 4.456 48 I HA 0.267 4.454 4.170 0.028 0.000 0.329 48 I C -0.136 175.993 176.117 0.020 0.000 1.313 48 I CA -0.124 61.224 61.300 0.080 0.000 1.205 48 I CB 0.326 38.351 38.000 0.043 0.000 1.179 48 I HN -0.240 nan 8.210 nan 0.000 0.419 49 L N 2.428 123.672 121.223 0.035 0.000 2.399 49 L HA 0.310 4.667 4.340 0.028 0.000 0.266 49 L C -0.062 176.818 176.870 0.018 0.000 1.114 49 L CA -0.377 54.465 54.840 0.003 0.000 0.804 49 L CB 0.493 42.570 42.059 0.030 0.000 1.146 49 L HN 0.093 nan 8.230 nan 0.000 0.451 50 D N 3.082 123.483 120.400 0.002 0.000 2.434 50 D HA 0.041 4.698 4.640 0.028 0.000 0.252 50 D C -1.621 174.695 176.300 0.026 0.000 1.185 50 D CA -1.484 52.529 54.000 0.022 0.000 0.886 50 D CB 1.453 42.263 40.800 0.015 0.000 1.148 50 D HN 0.199 nan 8.370 nan 0.000 0.483 51 P HA -0.093 nan 4.420 nan 0.000 0.221 51 P C 1.067 178.378 177.300 0.020 0.000 1.145 51 P CA 0.846 63.962 63.100 0.026 0.000 0.795 51 P CB 0.183 31.899 31.700 0.025 0.000 0.775 52 R N -0.716 119.796 120.500 0.021 0.000 2.249 52 R HA -0.031 4.326 4.340 0.028 0.000 0.230 52 R C 1.636 177.946 176.300 0.017 0.000 1.121 52 R CA 0.795 56.905 56.100 0.017 0.000 0.997 52 R CB -0.677 29.635 30.300 0.020 0.000 0.867 52 R HN 0.302 nan 8.270 nan 0.000 0.465 53 L N 0.900 122.133 121.223 0.018 0.000 2.611 53 L HA 0.139 4.495 4.340 0.028 0.000 0.229 53 L C 0.345 177.229 176.870 0.023 0.000 1.137 53 L CA -0.282 54.570 54.840 0.019 0.000 0.901 53 L CB 0.048 42.115 42.059 0.014 0.000 1.098 53 L HN 0.082 nan 8.230 nan 0.000 0.456 54 L N 1.006 122.242 121.223 0.022 0.000 2.490 54 L HA 0.065 4.422 4.340 0.028 0.000 0.274 54 L C 0.202 177.087 176.870 0.026 0.000 1.201 54 L CA 0.098 54.951 54.840 0.022 0.000 0.869 54 L CB 0.682 42.750 42.059 0.015 0.000 1.123 54 L HN 0.051 nan 8.230 nan 0.000 0.484 55 I N 3.014 123.605 120.570 0.034 0.000 2.471 55 I HA 0.178 4.365 4.170 0.028 0.000 0.286 55 I C 0.793 176.942 176.117 0.054 0.000 1.079 55 I CA -0.014 61.316 61.300 0.050 0.000 1.398 55 I CB 1.148 39.180 38.000 0.055 0.000 1.403 55 I HN 0.675 nan 8.210 nan 0.000 0.530 56 A N 5.185 128.050 122.820 0.075 0.000 2.287 56 A HA 0.563 4.900 4.320 0.028 0.000 0.273 56 A C 0.172 177.862 177.584 0.177 0.000 1.091 56 A CA -0.226 51.833 52.037 0.036 0.000 0.817 56 A CB -0.095 18.895 19.000 -0.016 0.000 1.069 56 A HN 0.773 nan 8.150 nan 0.000 0.492 57 F N -2.023 117.931 119.950 0.007 0.000 3.018 57 F HA -0.169 4.375 4.527 0.027 0.000 0.287 57 F C 0.810 176.613 175.800 0.006 0.000 0.813 57 F CA 0.897 58.900 58.000 0.006 0.000 1.209 57 F CB -1.857 37.146 39.000 0.006 0.000 1.321 57 F HN 0.670 nan 8.300 nan 0.000 0.477 58 Q N 1.356 121.219 119.800 0.105 0.000 2.247 58 Q HA 0.002 4.359 4.340 0.028 0.000 0.288 58 Q C 0.515 176.556 176.000 0.067 0.000 1.079 58 Q CA 0.352 56.197 55.803 0.071 0.000 0.932 58 Q CB 0.393 29.151 28.738 0.034 0.000 1.133 58 Q HN 0.244 nan 8.270 nan 0.000 0.377 59 N N 2.850 121.589 118.700 0.066 0.000 2.479 59 N HA 0.058 4.815 4.740 0.028 0.000 0.257 59 N C 0.421 175.952 175.510 0.034 0.000 1.232 59 N CA -0.023 53.058 53.050 0.053 0.000 0.920 59 N CB 0.644 39.158 38.487 0.045 0.000 1.105 59 N HN 0.270 nan 8.380 nan 0.000 0.444 60 R N 0.000 120.517 120.500 0.029 0.000 0.000 60 R HA 0.000 4.357 4.340 0.028 0.000 0.000 60 R CA 0.000 56.111 56.100 0.019 0.000 0.000 60 R CB 0.000 30.310 30.300 0.017 0.000 0.000 60 R HN 0.000 nan 8.270 nan 0.000 0.000