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 1v55_1_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.227 175.328 -0.168 0.000 0.993 2 H CA 0.000 55.875 56.048 -0.289 0.000 1.023 2 H CB 0.000 29.640 29.762 -0.204 0.000 1.292 3 Y N 0.957 120.974 120.300 -0.472 0.000 2.298 3 Y HA 0.189 4.739 4.550 0.000 0.000 0.329 3 Y C 1.107 176.991 175.900 -0.028 0.000 1.293 3 Y CA -0.436 57.517 58.100 -0.245 0.000 1.388 3 Y CB 0.267 38.516 38.460 -0.352 0.000 1.309 3 Y HN 0.295 nan 8.280 nan 0.000 0.544 4 E N 1.455 121.744 120.200 0.147 0.000 2.390 4 E HA 0.153 4.503 4.350 0.000 0.000 0.261 4 E C -0.727 175.924 176.600 0.085 0.000 1.076 4 E CA -0.043 56.410 56.400 0.087 0.000 0.905 4 E CB 0.680 30.397 29.700 0.028 0.000 0.984 4 E HN 0.642 nan 8.360 nan 0.000 0.427 5 E N -0.525 119.715 120.200 0.067 0.000 2.392 5 E HA 0.651 5.001 4.350 0.000 0.000 0.269 5 E C -0.313 176.296 176.600 0.015 0.000 0.924 5 E CA -0.847 55.585 56.400 0.052 0.000 0.784 5 E CB 2.111 31.859 29.700 0.079 0.000 1.292 5 E HN 0.615 nan 8.360 nan 0.000 0.447 6 G N 1.242 110.044 108.800 0.003 0.000 2.603 6 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 6 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 6 G C -2.903 171.979 174.900 -0.029 0.000 1.286 6 G CA -1.343 43.751 45.100 -0.010 0.000 0.871 6 G HN 0.357 nan 8.290 nan 0.000 0.568 7 P HA 0.340 nan 4.420 nan 0.000 0.262 7 P C 1.160 178.422 177.300 -0.063 0.000 1.182 7 P CA 2.291 65.366 63.100 -0.043 0.000 0.761 7 P CB 0.542 32.224 31.700 -0.031 0.000 0.795 8 G N 2.615 111.358 108.800 -0.095 0.000 2.189 8 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 8 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 8 G C 1.003 175.807 174.900 -0.159 0.000 0.975 8 G CA 0.170 45.188 45.100 -0.137 0.000 0.644 8 G HN 0.506 nan 8.290 nan 0.000 0.537 9 K N 0.237 120.561 120.400 -0.127 0.000 2.380 9 K HA 0.116 4.436 4.320 0.000 0.000 0.198 9 K C 1.263 177.787 176.600 -0.127 0.000 1.070 9 K CA 0.694 56.913 56.287 -0.113 0.000 1.040 9 K CB 0.159 32.625 32.500 -0.056 0.000 0.903 9 K HN 0.611 nan 8.250 nan 0.000 0.549 10 N N 1.833 120.453 118.700 -0.132 0.000 2.455 10 N HA 0.070 4.810 4.740 0.000 0.000 0.258 10 N C 0.188 175.589 175.510 -0.182 0.000 1.158 10 N CA -0.250 52.727 53.050 -0.121 0.000 0.893 10 N CB -0.468 37.978 38.487 -0.069 0.000 1.173 10 N HN 0.215 nan 8.380 nan 0.000 0.503 11 I N -4.416 115.984 120.570 -0.283 0.000 2.865 11 I HA 0.513 4.683 4.170 0.000 0.000 0.302 11 I C -1.980 173.910 176.117 -0.378 0.000 1.140 11 I CA -2.113 58.941 61.300 -0.411 0.000 1.021 11 I CB 2.322 39.816 38.000 -0.843 0.000 1.233 11 I HN -0.340 nan 8.210 nan 0.000 0.427 12 P HA 0.097 nan 4.420 nan 0.000 0.245 12 P C -0.239 177.038 177.300 -0.038 0.000 1.212 12 P CA 0.690 63.722 63.100 -0.113 0.000 0.774 12 P CB -0.180 31.503 31.700 -0.028 0.000 0.999 13 F N -1.604 118.266 119.950 -0.134 0.000 2.579 13 F HA 0.738 5.265 4.527 0.000 0.000 0.324 13 F C 0.078 175.820 175.800 -0.098 0.000 1.058 13 F CA -1.736 56.186 58.000 -0.129 0.000 0.944 13 F CB 0.811 39.705 39.000 -0.176 0.000 1.245 13 F HN -0.349 nan 8.300 nan 0.000 0.477 14 S N 0.463 116.209 115.700 0.077 0.000 2.554 14 S HA 0.527 4.997 4.470 0.000 0.000 0.278 14 S C 0.058 174.695 174.600 0.063 0.000 1.242 14 S CA -0.237 57.959 58.200 -0.007 0.000 1.051 14 S CB 1.232 64.432 63.200 0.001 0.000 0.986 14 S HN 1.179 nan 8.310 nan 0.000 0.502 15 V N 2.443 122.348 119.914 -0.016 0.000 2.988 15 V HA 0.477 4.597 4.120 0.000 0.000 0.356 15 V C 1.203 177.280 176.094 -0.029 0.000 1.380 15 V CA -0.069 62.236 62.300 0.008 0.000 1.184 15 V CB -0.015 31.807 31.823 -0.001 0.000 1.204 15 V HN 0.754 nan 8.190 nan 0.000 0.530 16 E N 1.954 122.139 120.200 -0.025 0.000 2.072 16 E HA -0.073 4.277 4.350 0.000 0.000 0.191 16 E C 0.974 177.557 176.600 -0.028 0.000 0.985 16 E CA 1.168 57.552 56.400 -0.025 0.000 0.801 16 E CB 0.059 29.749 29.700 -0.015 0.000 0.750 16 E HN 0.764 nan 8.360 nan 0.000 0.452 17 N N -0.136 118.549 118.700 -0.025 0.000 2.442 17 N HA 0.035 4.775 4.740 0.000 0.000 0.274 17 N C 0.354 175.794 175.510 -0.117 0.000 1.002 17 N CA -0.118 52.909 53.050 -0.038 0.000 0.910 17 N CB 1.059 39.564 38.487 0.029 0.000 1.244 17 N HN 0.104 nan 8.380 nan 0.000 0.492 18 K N 2.441 122.667 120.400 -0.290 0.000 2.280 18 K HA -0.059 4.261 4.320 0.000 0.000 0.202 18 K C 0.773 177.033 176.600 -0.567 0.000 1.047 18 K CA 0.935 56.932 56.287 -0.483 0.000 0.942 18 K CB 0.017 32.098 32.500 -0.698 0.000 0.739 18 K HN 0.519 nan 8.250 nan 0.000 0.457 19 W N 1.196 122.510 121.300 0.023 0.000 2.539 19 W HA 0.220 4.880 4.660 -0.000 0.000 0.281 19 W C 2.564 179.096 176.519 0.020 0.000 1.220 19 W CA -0.278 57.079 57.345 0.020 0.000 1.332 19 W CB 0.070 29.539 29.460 0.015 0.000 1.095 19 W HN -0.054 nan 8.180 nan 0.000 0.571 20 R N 0.745 121.340 120.500 0.158 0.000 2.092 20 R HA -0.150 4.190 4.340 0.000 0.000 0.231 20 R C 2.120 178.458 176.300 0.063 0.000 1.119 20 R CA 1.286 57.449 56.100 0.106 0.000 0.970 20 R CB -0.609 29.737 30.300 0.076 0.000 0.864 20 R HN 0.200 nan 8.270 nan 0.000 0.440 21 L N 1.125 122.362 121.223 0.024 0.000 2.046 21 L HA -0.165 4.175 4.340 0.000 0.000 0.208 21 L C 2.101 178.975 176.870 0.006 0.000 1.077 21 L CA 1.520 56.365 54.840 0.009 0.000 0.747 21 L CB -0.676 41.376 42.059 -0.011 0.000 0.896 21 L HN 0.194 nan 8.230 nan 0.000 0.432 22 L N 0.028 121.265 121.223 0.022 0.000 2.042 22 L HA -0.127 4.213 4.340 0.000 0.000 0.210 22 L C 2.505 179.432 176.870 0.095 0.000 1.076 22 L CA 2.137 57.021 54.840 0.073 0.000 0.749 22 L CB -1.153 41.002 42.059 0.161 0.000 0.893 22 L HN 0.317 nan 8.230 nan 0.000 0.432 23 A N -0.951 121.931 122.820 0.104 0.000 1.902 23 A HA -0.204 4.116 4.320 0.000 0.000 0.217 23 A C 2.215 179.832 177.584 0.055 0.000 1.181 23 A CA 2.055 54.143 52.037 0.085 0.000 0.623 23 A CB -0.502 18.549 19.000 0.085 0.000 0.818 23 A HN 0.471 nan 8.150 nan 0.000 0.443 24 M N -0.889 118.727 119.600 0.026 0.000 2.067 24 M HA -0.103 4.377 4.480 0.000 0.000 0.260 24 M C 2.355 178.634 176.300 -0.035 0.000 1.069 24 M CA 1.626 56.913 55.300 -0.022 0.000 1.117 24 M CB -1.213 31.342 32.600 -0.074 0.000 1.334 24 M HN 0.452 nan 8.290 nan 0.000 0.407 25 M N -1.103 118.478 119.600 -0.031 0.000 2.213 25 M HA -0.161 4.319 4.480 0.000 0.000 0.263 25 M C 2.066 178.502 176.300 0.227 0.000 1.062 25 M CA 1.407 56.742 55.300 0.059 0.000 1.105 25 M CB -0.718 31.956 32.600 0.123 0.000 1.385 25 M HN 0.263 nan 8.290 nan 0.000 0.417 26 T N 1.146 115.793 114.554 0.154 0.000 2.777 26 T HA -0.029 4.321 4.350 0.000 0.000 0.266 26 T C 1.789 176.566 174.700 0.129 0.000 1.040 26 T CA 1.053 63.242 62.100 0.148 0.000 1.141 26 T CB -0.146 68.785 68.868 0.104 0.000 0.868 26 T HN 0.298 nan 8.240 nan 0.000 0.444 27 L N -0.318 120.963 121.223 0.097 0.000 2.056 27 L HA 0.021 4.361 4.340 0.000 0.000 0.207 27 L C 2.203 179.122 176.870 0.081 0.000 1.078 27 L CA 1.168 56.052 54.840 0.073 0.000 0.749 27 L CB -0.583 41.508 42.059 0.052 0.000 0.901 27 L HN 0.206 nan 8.230 nan 0.000 0.433 28 F N 0.796 120.675 119.950 -0.119 0.000 2.010 28 F HA -0.263 4.264 4.527 0.000 0.000 0.296 28 F C 2.256 177.931 175.800 -0.208 0.000 1.146 28 F CA 1.695 59.547 58.000 -0.247 0.000 1.181 28 F CB -0.577 38.134 39.000 -0.480 0.000 0.965 28 F HN -0.158 nan 8.300 nan 0.000 0.480 29 F N 0.245 120.230 119.950 0.059 0.000 2.234 29 F HA -0.028 4.499 4.527 0.000 0.000 0.299 29 F C 2.628 178.425 175.800 -0.004 0.000 1.087 29 F CA 0.969 58.942 58.000 -0.045 0.000 1.340 29 F CB -1.166 37.857 39.000 0.039 0.000 1.031 29 F HN 0.122 nan 8.300 nan 0.000 0.500 30 G N -0.270 108.652 108.800 0.204 0.000 2.402 30 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 30 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 30 G C 1.760 176.753 174.900 0.154 0.000 1.162 30 G CA 1.005 46.210 45.100 0.174 0.000 0.777 30 G HN 0.432 nan 8.290 nan 0.000 0.539 31 S N 0.757 116.490 115.700 0.056 0.000 2.368 31 S HA 0.029 4.499 4.470 0.000 0.000 0.225 31 S C 2.472 177.085 174.600 0.023 0.000 1.030 31 S CA 1.553 59.759 58.200 0.011 0.000 0.999 31 S CB -0.872 62.298 63.200 -0.050 0.000 0.844 31 S HN 0.424 nan 8.310 nan 0.000 0.459 32 G N 0.708 109.496 108.800 -0.020 0.000 2.421 32 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 32 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 32 G C 1.222 176.211 174.900 0.149 0.000 1.171 32 G CA 0.775 45.875 45.100 -0.000 0.000 0.775 32 G HN 0.521 nan 8.290 nan 0.000 0.543 33 F N 2.249 122.249 119.950 0.083 0.000 2.234 33 F HA 0.169 4.696 4.527 -0.000 0.000 0.299 33 F C 2.682 178.662 175.800 0.299 0.000 1.087 33 F CA 1.165 59.266 58.000 0.167 0.000 1.340 33 F CB 0.042 39.142 39.000 0.167 0.000 1.031 33 F HN 0.217 nan 8.300 nan 0.000 0.500 34 A N 0.101 123.146 122.820 0.375 0.000 1.970 34 A HA 0.107 4.427 4.320 0.000 0.000 0.216 34 A C 2.401 180.231 177.584 0.411 0.000 1.170 34 A CA 1.080 53.376 52.037 0.432 0.000 0.645 34 A CB -1.379 17.836 19.000 0.359 0.000 0.816 34 A HN 0.429 nan 8.150 nan 0.000 0.447 35 A N 0.862 123.802 122.820 0.200 0.000 1.896 35 A HA -0.165 4.155 4.320 0.000 0.000 0.220 35 A C 0.245 177.882 177.584 0.088 0.000 1.206 35 A CA 2.276 54.391 52.037 0.130 0.000 0.647 35 A CB -1.858 17.160 19.000 0.030 0.000 0.828 35 A HN 0.454 nan 8.150 nan 0.000 0.455 36 P HA -0.099 nan 4.420 nan 0.000 0.217 36 P C 1.043 178.179 177.300 -0.274 0.000 1.150 36 P CA 0.995 63.958 63.100 -0.228 0.000 0.832 36 P CB -0.187 31.257 31.700 -0.426 0.000 0.787 37 F N -2.214 117.681 119.950 -0.092 0.000 2.134 37 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 37 F C 1.956 177.613 175.800 -0.238 0.000 1.097 37 F CA 1.212 59.104 58.000 -0.179 0.000 1.264 37 F CB -1.115 37.747 39.000 -0.230 0.000 1.001 37 F HN -0.152 nan 8.300 nan 0.000 0.479 38 F N -0.368 119.659 119.950 0.128 0.000 2.456 38 F HA -0.029 4.498 4.527 0.000 0.000 0.298 38 F C 2.143 177.980 175.800 0.061 0.000 1.104 38 F CA 0.731 58.781 58.000 0.084 0.000 1.435 38 F CB -0.618 38.419 39.000 0.061 0.000 1.078 38 F HN -0.093 nan 8.300 nan 0.000 0.546 39 I N -1.191 119.468 120.570 0.149 0.000 2.286 39 I HA -0.206 3.964 4.170 0.000 0.000 0.245 39 I C 2.214 178.384 176.117 0.088 0.000 1.104 39 I CA 0.618 61.984 61.300 0.110 0.000 1.397 39 I CB -0.421 37.602 38.000 0.040 0.000 1.072 39 I HN -0.121 nan 8.210 nan 0.000 0.417 40 V N 1.055 120.968 119.914 -0.001 0.000 2.343 40 V HA -0.293 3.827 4.120 0.000 0.000 0.247 40 V C 2.652 178.740 176.094 -0.010 0.000 1.051 40 V CA 2.022 64.303 62.300 -0.031 0.000 1.036 40 V CB -0.759 31.013 31.823 -0.086 0.000 0.654 40 V HN 0.431 nan 8.190 nan 0.000 0.451 41 R N -0.434 120.058 120.500 -0.014 0.000 2.081 41 R HA -0.258 4.082 4.340 0.000 0.000 0.235 41 R C 2.408 178.742 176.300 0.057 0.000 1.131 41 R CA 2.307 58.397 56.100 -0.017 0.000 0.960 41 R CB -0.496 29.745 30.300 -0.098 0.000 0.856 41 R HN 0.722 nan 8.270 nan 0.000 0.436 42 H N 0.329 119.410 119.070 0.018 0.000 2.319 42 H HA -0.097 4.459 4.556 0.000 0.000 0.299 42 H C 1.951 177.284 175.328 0.009 0.000 1.092 42 H CA 2.150 58.217 56.048 0.030 0.000 1.302 42 H CB -0.005 29.784 29.762 0.045 0.000 1.373 42 H HN 0.221 nan 8.280 nan 0.000 0.497 43 Q N 0.059 119.801 119.800 -0.096 0.000 2.167 43 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 43 Q C 2.692 178.617 176.000 -0.125 0.000 0.970 43 Q CA 1.135 56.839 55.803 -0.164 0.000 0.855 43 Q CB -0.109 28.594 28.738 -0.059 0.000 0.911 43 Q HN 0.537 nan 8.270 nan 0.000 0.438 44 L N -0.089 121.089 121.223 -0.075 0.000 2.156 44 L HA -0.108 4.232 4.340 0.000 0.000 0.208 44 L C 2.089 178.922 176.870 -0.061 0.000 1.095 44 L CA 0.638 55.444 54.840 -0.058 0.000 0.770 44 L CB -0.214 41.822 42.059 -0.040 0.000 0.914 44 L HN 0.155 nan 8.230 nan 0.000 0.439 45 L N -0.811 120.373 121.223 -0.066 0.000 2.554 45 L HA -0.061 4.279 4.340 0.000 0.000 0.226 45 L C 2.168 178.990 176.870 -0.079 0.000 1.137 45 L CA 0.420 55.229 54.840 -0.051 0.000 0.863 45 L CB -0.169 41.884 42.059 -0.011 0.000 0.985 45 L HN 0.174 nan 8.230 nan 0.000 0.451 46 K N 0.155 120.470 120.400 -0.142 0.000 2.167 46 K HA 0.010 4.330 4.320 0.000 0.000 0.203 46 K C 0.630 177.181 176.600 -0.081 0.000 1.052 46 K CA 0.657 56.859 56.287 -0.141 0.000 0.956 46 K CB 0.384 32.751 32.500 -0.222 0.000 0.735 46 K HN 0.061 nan 8.250 nan 0.000 0.451 47 K N 0.000 120.356 120.400 -0.073 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 47 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543