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 1vs5_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.549 176.600 -0.086 0.000 1.382 19 E CA 0.000 56.335 56.400 -0.109 0.000 0.976 19 E CB 0.000 29.601 29.700 -0.165 0.000 0.812 20 I N 2.550 123.072 120.570 -0.080 0.000 3.535 20 I HA 0.078 4.248 4.170 -0.000 0.000 0.307 20 I C 0.676 176.783 176.117 -0.017 0.000 1.200 20 I CA 0.354 61.631 61.300 -0.039 0.000 1.193 20 I CB -0.918 37.062 38.000 -0.033 0.000 1.003 20 I HN 0.106 nan 8.210 nan 0.000 0.505 21 D N 1.582 121.950 120.400 -0.053 0.000 2.625 21 D HA 0.147 4.787 4.640 -0.000 0.000 0.213 21 D C 0.598 176.901 176.300 0.005 0.000 1.271 21 D CA 0.079 53.992 54.000 -0.146 0.000 1.161 21 D CB 0.245 40.851 40.800 -0.323 0.000 1.173 21 D HN 0.317 nan 8.370 nan 0.000 0.549 22 Y N -2.638 117.657 120.300 -0.009 0.000 2.728 22 Y HA 0.189 4.739 4.550 -0.000 0.000 0.320 22 Y C 1.574 177.475 175.900 0.001 0.000 0.900 22 Y CA 0.023 58.122 58.100 -0.002 0.000 0.942 22 Y CB -0.713 37.751 38.460 0.007 0.000 1.426 22 Y HN 0.245 nan 8.280 nan 0.000 0.566 23 K N 0.564 120.796 120.400 -0.280 0.000 2.288 23 K HA -0.034 4.286 4.320 -0.000 0.000 0.201 23 K C 0.647 177.212 176.600 -0.058 0.000 1.048 23 K CA 1.563 57.782 56.287 -0.113 0.000 0.956 23 K CB -0.026 32.337 32.500 -0.228 0.000 0.746 23 K HN 0.114 nan 8.250 nan 0.000 0.461 24 D N 1.695 122.047 120.400 -0.079 0.000 2.826 24 D HA -0.021 4.619 4.640 -0.000 0.000 0.247 24 D C 0.849 177.152 176.300 0.005 0.000 1.238 24 D CA -0.204 53.773 54.000 -0.038 0.000 0.894 24 D CB -0.431 40.341 40.800 -0.048 0.000 1.100 24 D HN 0.360 nan 8.370 nan 0.000 0.453 25 I N -0.336 120.246 120.570 0.019 0.000 2.597 25 I HA -0.352 3.818 4.170 -0.000 0.000 0.262 25 I C 1.742 177.876 176.117 0.029 0.000 1.194 25 I CA 1.091 62.412 61.300 0.035 0.000 1.437 25 I CB 0.184 38.205 38.000 0.036 0.000 1.096 25 I HN 0.155 nan 8.210 nan 0.000 0.451 26 A N -0.133 122.698 122.820 0.018 0.000 1.902 26 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 26 A C 1.886 179.484 177.584 0.023 0.000 1.181 26 A CA 2.109 54.154 52.037 0.014 0.000 0.623 26 A CB -0.885 18.118 19.000 0.004 0.000 0.818 26 A HN 0.488 nan 8.150 nan 0.000 0.443 27 T N -0.256 114.323 114.554 0.042 0.000 3.284 27 T HA 0.436 4.786 4.350 -0.000 0.000 0.249 27 T C 0.522 175.325 174.700 0.171 0.000 0.944 27 T CA 0.115 62.264 62.100 0.082 0.000 0.919 27 T CB 0.098 69.017 68.868 0.085 0.000 1.089 27 T HN 0.153 nan 8.240 nan 0.000 0.576 28 L N -0.088 121.214 121.223 0.131 0.000 2.694 28 L HA 0.387 4.727 4.340 -0.000 0.000 0.228 28 L C 1.998 178.947 176.870 0.131 0.000 1.048 28 L CA 0.755 55.709 54.840 0.189 0.000 0.887 28 L CB -0.026 42.099 42.059 0.111 0.000 1.265 28 L HN -0.002 nan 8.230 nan 0.000 0.492 29 K N 0.868 121.298 120.400 0.050 0.000 2.442 29 K HA -0.152 4.168 4.320 -0.000 0.000 0.199 29 K C 1.158 177.739 176.600 -0.032 0.000 1.044 29 K CA 1.420 57.714 56.287 0.013 0.000 0.941 29 K CB -0.269 32.231 32.500 -0.001 0.000 0.759 29 K HN 0.476 nan 8.250 nan 0.000 0.472 30 N N -0.409 118.233 118.700 -0.098 0.000 2.376 30 N HA -0.122 4.618 4.740 -0.000 0.000 0.177 30 N C 0.317 175.618 175.510 -0.349 0.000 1.024 30 N CA 0.832 53.720 53.050 -0.271 0.000 0.893 30 N CB -0.232 37.989 38.487 -0.444 0.000 0.980 30 N HN 0.211 nan 8.380 nan 0.000 0.439 31 Y N 1.185 121.489 120.300 0.006 0.000 2.867 31 Y HA 0.418 4.968 4.550 0.000 0.000 0.351 31 Y C 0.670 176.574 175.900 0.007 0.000 1.046 31 Y CA -0.860 57.246 58.100 0.010 0.000 1.520 31 Y CB -0.414 38.054 38.460 0.014 0.000 1.337 31 Y HN 0.134 nan 8.280 nan 0.000 0.525 32 I N -4.888 115.730 120.570 0.080 0.000 4.031 32 I HA 0.816 4.986 4.170 -0.000 0.000 0.263 32 I C -0.252 175.880 176.117 0.025 0.000 1.059 32 I CA -0.965 60.368 61.300 0.055 0.000 1.413 32 I CB 1.980 40.005 38.000 0.043 0.000 1.218 32 I HN -0.191 nan 8.210 nan 0.000 0.398 33 T N -1.389 113.175 114.554 0.017 0.000 2.649 33 T HA 0.124 4.474 4.350 -0.000 0.000 0.287 33 T C -0.565 174.141 174.700 0.010 0.000 1.933 33 T CA -0.335 61.770 62.100 0.009 0.000 0.943 33 T CB 0.797 69.672 68.868 0.013 0.000 2.078 33 T HN 0.654 nan 8.240 nan 0.000 0.455 34 E N 0.840 121.045 120.200 0.008 0.000 2.501 34 E HA -0.035 4.315 4.350 -0.000 0.000 0.203 34 E C 1.469 178.078 176.600 0.015 0.000 1.072 34 E CA 1.420 57.826 56.400 0.009 0.000 0.885 34 E CB -0.145 29.559 29.700 0.007 0.000 0.813 34 E HN 0.565 nan 8.360 nan 0.000 0.556 35 S N -2.217 113.494 115.700 0.018 0.000 2.603 35 S HA 0.306 4.776 4.470 -0.000 0.000 0.232 35 S C 1.512 176.128 174.600 0.027 0.000 1.016 35 S CA 0.330 58.545 58.200 0.024 0.000 0.976 35 S CB 0.728 63.942 63.200 0.024 0.000 0.921 35 S HN 0.192 nan 8.310 nan 0.000 0.516 36 G N 1.972 110.784 108.800 0.021 0.000 2.186 36 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.266 36 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.266 36 G C -0.028 174.884 174.900 0.020 0.000 0.982 36 G CA 0.624 45.733 45.100 0.016 0.000 0.670 36 G HN 0.604 nan 8.290 nan 0.000 0.533 37 K N 0.067 120.484 120.400 0.029 0.000 2.350 37 K HA 0.391 4.711 4.320 -0.000 0.000 0.279 37 K C 1.040 177.665 176.600 0.041 0.000 1.027 37 K CA -0.555 55.753 56.287 0.034 0.000 0.969 37 K CB 0.973 33.493 32.500 0.033 0.000 0.954 37 K HN 0.284 nan 8.250 nan 0.000 0.474 38 I N 3.940 124.535 120.570 0.042 0.000 2.742 38 I HA -0.115 4.055 4.170 -0.000 0.000 0.287 38 I C 0.651 176.806 176.117 0.063 0.000 1.186 38 I CA -0.190 61.142 61.300 0.054 0.000 1.417 38 I CB 0.206 38.230 38.000 0.040 0.000 1.377 38 I HN 0.347 nan 8.210 nan 0.000 0.556 39 V N 6.078 126.048 119.914 0.094 0.000 2.585 39 V HA 0.225 4.345 4.120 -0.000 0.000 0.296 39 V C -2.168 173.976 176.094 0.083 0.000 1.035 39 V CA -1.579 60.779 62.300 0.096 0.000 1.084 39 V CB -0.184 31.724 31.823 0.141 0.000 0.953 39 V HN 0.535 nan 8.190 nan 0.000 0.483 40 P HA 0.088 nan 4.420 nan 0.000 0.271 40 P C 0.775 178.109 177.300 0.055 0.000 1.238 40 P CA 0.061 63.190 63.100 0.048 0.000 0.794 40 P CB 0.526 32.248 31.700 0.038 0.000 0.959 41 S N -0.217 115.507 115.700 0.040 0.000 2.575 41 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 41 S C 1.422 176.043 174.600 0.035 0.000 0.966 41 S CA 0.199 58.422 58.200 0.038 0.000 0.911 41 S CB -0.435 62.777 63.200 0.020 0.000 0.780 41 S HN 0.250 nan 8.310 nan 0.000 0.514 42 R N 1.071 121.590 120.500 0.032 0.000 2.064 42 R HA -0.008 4.332 4.340 -0.000 0.000 0.228 42 R C 1.271 177.590 176.300 0.031 0.000 1.144 42 R CA 1.641 57.756 56.100 0.026 0.000 0.932 42 R CB -0.660 29.653 30.300 0.022 0.000 0.833 42 R HN 0.475 nan 8.270 nan 0.000 0.429 43 I N -0.265 120.329 120.570 0.039 0.000 3.699 43 I HA 0.171 4.341 4.170 -0.000 0.000 0.306 43 I C 0.363 176.516 176.117 0.060 0.000 1.320 43 I CA 0.677 62.002 61.300 0.040 0.000 1.220 43 I CB 0.158 38.179 38.000 0.035 0.000 1.075 43 I HN -0.019 nan 8.210 nan 0.000 0.437 44 T N -0.736 113.860 114.554 0.070 0.000 3.336 44 T HA 0.299 4.649 4.350 -0.000 0.000 0.273 44 T C 1.378 176.126 174.700 0.080 0.000 0.932 44 T CA 0.251 62.414 62.100 0.105 0.000 0.995 44 T CB -0.011 68.948 68.868 0.152 0.000 1.213 44 T HN 0.426 nan 8.240 nan 0.000 0.502 45 G N 2.469 111.300 108.800 0.050 0.000 2.341 45 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 45 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 45 G C 0.496 175.411 174.900 0.024 0.000 1.021 45 G CA 0.926 46.042 45.100 0.026 0.000 0.905 45 G HN 0.633 nan 8.290 nan 0.000 0.508 46 T N 0.562 115.141 114.554 0.042 0.000 4.354 46 T HA 0.245 4.595 4.350 -0.000 0.000 0.234 46 T C 1.822 176.496 174.700 -0.044 0.000 0.798 46 T CA 0.757 62.891 62.100 0.057 0.000 0.885 46 T CB -0.628 68.288 68.868 0.080 0.000 1.350 46 T HN 0.642 nan 8.240 nan 0.000 0.755 47 R N -0.051 120.376 120.500 -0.121 0.000 4.018 47 R HA -0.380 3.960 4.340 -0.000 0.000 0.353 47 R C 1.505 177.672 176.300 -0.222 0.000 1.214 47 R CA 1.130 57.073 56.100 -0.262 0.000 1.059 47 R CB -2.640 27.278 30.300 -0.636 0.000 1.512 47 R HN 1.037 nan 8.270 nan 0.000 0.566 48 A N -0.301 122.452 122.820 -0.112 0.000 1.282 48 A HA -0.469 3.851 4.320 -0.000 0.000 0.226 48 A C 1.539 179.093 177.584 -0.050 0.000 0.465 48 A CA 2.715 54.714 52.037 -0.064 0.000 1.095 48 A CB -1.663 17.299 19.000 -0.062 0.000 1.470 48 A HN 0.476 nan 8.150 nan 0.000 0.723 49 K N -0.647 119.693 120.400 -0.100 0.000 2.173 49 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 49 K C 1.810 178.496 176.600 0.145 0.000 1.046 49 K CA 2.320 58.593 56.287 -0.023 0.000 0.929 49 K CB -0.339 32.112 32.500 -0.081 0.000 0.720 49 K HN 0.835 nan 8.250 nan 0.000 0.453 50 Y N -0.600 119.678 120.300 -0.037 0.000 2.365 50 Y HA -0.138 4.412 4.550 -0.000 0.000 0.293 50 Y C 2.575 178.423 175.900 -0.086 0.000 1.119 50 Y CA 0.173 58.238 58.100 -0.059 0.000 1.203 50 Y CB 0.047 38.469 38.460 -0.063 0.000 1.026 50 Y HN 0.218 nan 8.280 nan 0.000 0.549 51 Q N 1.734 121.583 119.800 0.082 0.000 2.152 51 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 51 Q C 1.808 177.808 176.000 0.001 0.000 0.985 51 Q CA 1.725 57.530 55.803 0.005 0.000 0.863 51 Q CB -0.148 28.592 28.738 0.003 0.000 0.904 51 Q HN 0.382 nan 8.270 nan 0.000 0.422 52 R N -0.412 120.103 120.500 0.024 0.000 2.070 52 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 52 R C 2.518 178.826 176.300 0.014 0.000 1.138 52 R CA 1.801 57.913 56.100 0.020 0.000 0.936 52 R CB -0.484 29.834 30.300 0.029 0.000 0.839 52 R HN 0.425 nan 8.270 nan 0.000 0.429 53 Q N 0.599 120.412 119.800 0.021 0.000 2.124 53 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 53 Q C 2.190 178.171 176.000 -0.032 0.000 0.977 53 Q CA 0.967 56.770 55.803 -0.001 0.000 0.850 53 Q CB -0.179 28.553 28.738 -0.010 0.000 0.901 53 Q HN 0.165 nan 8.270 nan 0.000 0.429 54 L N 0.717 121.898 121.223 -0.069 0.000 2.042 54 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 54 L C 2.172 178.996 176.870 -0.076 0.000 1.076 54 L CA 2.001 56.759 54.840 -0.137 0.000 0.749 54 L CB -0.617 41.278 42.059 -0.272 0.000 0.893 54 L HN 0.151 nan 8.230 nan 0.000 0.432 55 A N -1.044 121.752 122.820 -0.040 0.000 1.897 55 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 55 A C 2.456 180.048 177.584 0.014 0.000 1.181 55 A CA 1.350 53.383 52.037 -0.007 0.000 0.620 55 A CB -0.532 18.471 19.000 0.005 0.000 0.821 55 A HN 0.399 nan 8.150 nan 0.000 0.443 56 R N -0.407 120.103 120.500 0.017 0.000 2.117 56 R HA -0.189 4.151 4.340 -0.000 0.000 0.243 56 R C 2.309 178.638 176.300 0.048 0.000 1.143 56 R CA 1.506 57.625 56.100 0.033 0.000 0.968 56 R CB -0.353 29.963 30.300 0.027 0.000 0.863 56 R HN 0.521 nan 8.270 nan 0.000 0.444 57 A N 0.707 123.555 122.820 0.047 0.000 1.855 57 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 57 A C 2.102 179.731 177.584 0.075 0.000 1.191 57 A CA 1.314 53.403 52.037 0.086 0.000 0.613 57 A CB -0.510 18.530 19.000 0.067 0.000 0.829 57 A HN 0.294 nan 8.150 nan 0.000 0.442 58 I N -0.423 120.169 120.570 0.038 0.000 2.315 58 I HA -0.317 3.853 4.170 -0.000 0.000 0.251 58 I C 2.459 178.562 176.117 -0.023 0.000 1.125 58 I CA 1.549 62.853 61.300 0.008 0.000 1.392 58 I CB -0.303 37.699 38.000 0.004 0.000 1.065 58 I HN 0.363 nan 8.210 nan 0.000 0.424 59 K N 0.946 121.363 120.400 0.029 0.000 1.975 59 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 59 K C 2.183 178.922 176.600 0.231 0.000 1.041 59 K CA 1.497 57.835 56.287 0.084 0.000 0.942 59 K CB -0.304 32.284 32.500 0.146 0.000 0.729 59 K HN 0.315 nan 8.250 nan 0.000 0.439 60 R N 1.061 121.683 120.500 0.203 0.000 2.127 60 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 60 R C 2.085 178.461 176.300 0.128 0.000 1.134 60 R CA 1.524 57.707 56.100 0.137 0.000 0.975 60 R CB -0.533 29.701 30.300 -0.110 0.000 0.865 60 R HN 0.128 nan 8.270 nan 0.000 0.447 61 A N 1.470 124.320 122.820 0.051 0.000 1.969 61 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 61 A C 2.109 179.679 177.584 -0.024 0.000 1.169 61 A CA 1.037 53.091 52.037 0.029 0.000 0.635 61 A CB -0.371 18.692 19.000 0.104 0.000 0.810 61 A HN 0.371 nan 8.150 nan 0.000 0.445 62 R N -1.677 118.727 120.500 -0.161 0.000 2.152 62 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 62 R C 1.662 177.758 176.300 -0.341 0.000 1.117 62 R CA 1.526 57.332 56.100 -0.489 0.000 0.981 62 R CB -0.398 29.149 30.300 -1.254 0.000 0.870 62 R HN 0.717 nan 8.270 nan 0.000 0.451 63 Y N -0.060 120.186 120.300 -0.089 0.000 2.263 63 Y HA -0.106 4.444 4.550 0.000 0.000 0.292 63 Y C 1.590 177.492 175.900 0.003 0.000 1.130 63 Y CA 0.551 58.673 58.100 0.037 0.000 1.179 63 Y CB -0.114 38.351 38.460 0.009 0.000 0.998 63 Y HN -0.067 nan 8.280 nan 0.000 0.532 64 L N -0.397 120.892 121.223 0.111 0.000 2.675 64 L HA 0.038 4.378 4.340 -0.000 0.000 0.239 64 L C 1.538 178.439 176.870 0.051 0.000 1.151 64 L CA 0.670 55.547 54.840 0.061 0.000 0.905 64 L CB -1.199 40.880 42.059 0.033 0.000 1.057 64 L HN 0.215 nan 8.230 nan 0.000 0.435 65 S N -1.468 114.254 115.700 0.036 0.000 3.143 65 S HA -0.268 4.202 4.470 -0.000 0.000 0.291 65 S C 1.616 176.223 174.600 0.012 0.000 1.294 65 S CA 1.135 59.349 58.200 0.023 0.000 1.115 65 S CB -1.105 62.123 63.200 0.047 0.000 1.318 65 S HN 0.507 nan 8.310 nan 0.000 0.685 66 L N -1.186 120.047 121.223 0.017 0.000 2.012 66 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 66 L C 1.038 177.910 176.870 0.003 0.000 1.073 66 L CA 1.244 56.102 54.840 0.030 0.000 0.748 66 L CB -0.219 41.882 42.059 0.069 0.000 0.891 66 L HN 0.289 nan 8.230 nan 0.000 0.431 67 L N -1.509 119.692 121.223 -0.038 0.000 2.301 67 L HA 0.495 4.835 4.340 -0.000 0.000 0.264 67 L C -2.335 174.466 176.870 -0.116 0.000 1.016 67 L CA -1.664 53.138 54.840 -0.062 0.000 0.821 67 L CB 1.210 43.228 42.059 -0.069 0.000 1.346 67 L HN -0.242 nan 8.230 nan 0.000 0.429 68 P HA 0.217 nan 4.420 nan 0.000 0.282 68 P C -0.399 176.833 177.300 -0.114 0.000 1.259 68 P CA -0.234 62.834 63.100 -0.053 0.000 0.826 68 P CB 1.259 32.964 31.700 0.009 0.000 1.064 69 Y N -0.134 120.141 120.300 -0.042 0.000 2.190 69 Y HA -0.027 4.523 4.550 -0.000 0.000 0.290 69 Y C 2.581 178.463 175.900 -0.029 0.000 1.115 69 Y CA 1.905 59.969 58.100 -0.060 0.000 1.107 69 Y CB -0.274 38.128 38.460 -0.096 0.000 1.033 69 Y HN 0.364 nan 8.280 nan 0.000 0.502 70 T N -2.536 112.121 114.554 0.171 0.000 2.124 70 T HA 0.175 4.525 4.350 -0.000 0.000 0.184 70 T C 0.485 175.229 174.700 0.075 0.000 0.688 70 T CA 0.744 62.903 62.100 0.098 0.000 1.680 70 T CB 0.399 69.313 68.868 0.078 0.000 3.188 70 T HN 0.243 nan 8.240 nan 0.000 0.398 71 D N -1.819 118.625 120.400 0.073 0.000 1.555 71 D HA 0.149 4.789 4.640 -0.000 0.000 0.725 71 D C 1.765 178.099 176.300 0.056 0.000 0.683 71 D CA -0.062 53.972 54.000 0.056 0.000 1.214 71 D CB -0.471 40.352 40.800 0.038 0.000 1.335 71 D HN 0.274 nan 8.370 nan 0.000 0.468 72 R N -0.339 120.198 120.500 0.062 0.000 2.193 72 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 72 R C 1.013 177.363 176.300 0.083 0.000 1.110 72 R CA 1.149 57.284 56.100 0.058 0.000 0.988 72 R CB -0.014 30.320 30.300 0.056 0.000 0.871 72 R HN 0.303 nan 8.270 nan 0.000 0.458 73 H N 0.000 119.076 119.070 0.010 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.053 56.048 0.008 0.000 1.023 73 H CB 0.000 29.762 29.762 0.000 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496