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 1v54_1_Y 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 0.000 175.230 175.328 -0.164 0.000 0.993 2 H CA 0.000 55.873 56.048 -0.291 0.000 1.023 2 H CB 0.000 29.663 29.762 -0.166 0.000 1.292 3 Y N 0.465 121.068 120.300 0.505 0.000 2.374 3 Y HA 0.283 4.833 4.550 0.000 0.000 0.322 3 Y C 1.265 177.200 175.900 0.059 0.000 1.275 3 Y CA -0.540 57.679 58.100 0.198 0.000 1.307 3 Y CB 0.431 38.983 38.460 0.153 0.000 1.282 3 Y HN 0.305 nan 8.280 nan 0.000 0.509 4 E N 1.424 121.740 120.200 0.194 0.000 2.373 4 E HA 0.156 4.506 4.350 0.000 0.000 0.267 4 E C -0.859 175.762 176.600 0.034 0.000 1.032 4 E CA -0.032 56.403 56.400 0.057 0.000 0.889 4 E CB 0.804 30.516 29.700 0.020 0.000 0.984 4 E HN 0.655 nan 8.360 nan 0.000 0.425 5 E N -0.284 119.908 120.200 -0.013 0.000 2.369 5 E HA 0.666 5.016 4.350 0.000 0.000 0.270 5 E C -0.365 176.214 176.600 -0.035 0.000 0.909 5 E CA -0.858 55.529 56.400 -0.022 0.000 0.775 5 E CB 2.116 31.793 29.700 -0.039 0.000 1.270 5 E HN 0.634 nan 8.360 nan 0.000 0.445 6 G N 1.236 110.015 108.800 -0.035 0.000 2.541 6 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 6 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 6 G C -2.939 171.932 174.900 -0.048 0.000 1.286 6 G CA -1.355 43.722 45.100 -0.038 0.000 0.894 6 G HN 0.349 nan 8.290 nan 0.000 0.575 7 P HA 0.349 nan 4.420 nan 0.000 0.262 7 P C 1.151 178.409 177.300 -0.070 0.000 1.182 7 P CA 2.297 65.366 63.100 -0.052 0.000 0.761 7 P CB 0.629 32.306 31.700 -0.039 0.000 0.795 8 G N 2.637 111.378 108.800 -0.098 0.000 2.184 8 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 8 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 8 G C 0.948 175.752 174.900 -0.160 0.000 0.975 8 G CA 0.126 45.144 45.100 -0.136 0.000 0.642 8 G HN 0.517 nan 8.290 nan 0.000 0.536 9 K N 0.201 120.522 120.400 -0.132 0.000 2.402 9 K HA 0.119 4.439 4.320 0.000 0.000 0.203 9 K C 1.183 177.707 176.600 -0.128 0.000 1.077 9 K CA 0.616 56.832 56.287 -0.119 0.000 1.051 9 K CB 0.274 32.732 32.500 -0.070 0.000 0.907 9 K HN 0.601 nan 8.250 nan 0.000 0.554 10 N N 1.727 120.344 118.700 -0.138 0.000 2.376 10 N HA 0.080 4.820 4.740 0.000 0.000 0.249 10 N C 0.182 175.584 175.510 -0.180 0.000 1.140 10 N CA -0.283 52.694 53.050 -0.121 0.000 0.870 10 N CB -0.393 38.050 38.487 -0.073 0.000 1.124 10 N HN 0.207 nan 8.380 nan 0.000 0.505 11 I N -4.346 116.055 120.570 -0.282 0.000 2.865 11 I HA 0.516 4.686 4.170 0.000 0.000 0.302 11 I C -1.928 173.963 176.117 -0.378 0.000 1.140 11 I CA -2.120 58.934 61.300 -0.410 0.000 1.021 11 I CB 2.261 39.750 38.000 -0.851 0.000 1.233 11 I HN -0.347 nan 8.210 nan 0.000 0.427 12 P HA 0.076 nan 4.420 nan 0.000 0.241 12 P C -0.195 177.083 177.300 -0.036 0.000 1.191 12 P CA 0.764 63.800 63.100 -0.107 0.000 0.771 12 P CB -0.174 31.519 31.700 -0.012 0.000 0.929 13 F N -1.509 118.374 119.950 -0.112 0.000 2.556 13 F HA 0.742 5.269 4.527 0.000 0.000 0.327 13 F C 0.102 175.855 175.800 -0.078 0.000 1.059 13 F CA -1.737 56.200 58.000 -0.105 0.000 0.953 13 F CB 0.777 39.690 39.000 -0.146 0.000 1.227 13 F HN -0.350 nan 8.300 nan 0.000 0.478 14 S N 0.420 116.173 115.700 0.089 0.000 2.554 14 S HA 0.540 5.010 4.470 0.000 0.000 0.278 14 S C 0.038 174.688 174.600 0.083 0.000 1.242 14 S CA -0.254 57.949 58.200 0.005 0.000 1.051 14 S CB 1.258 64.466 63.200 0.013 0.000 0.986 14 S HN 1.176 nan 8.310 nan 0.000 0.502 15 V N 2.380 122.295 119.914 0.001 0.000 2.988 15 V HA 0.494 4.614 4.120 0.000 0.000 0.356 15 V C 1.140 177.223 176.094 -0.018 0.000 1.380 15 V CA -0.122 62.191 62.300 0.023 0.000 1.184 15 V CB -0.072 31.759 31.823 0.013 0.000 1.204 15 V HN 0.744 nan 8.190 nan 0.000 0.530 16 E N 1.878 122.069 120.200 -0.014 0.000 2.106 16 E HA -0.051 4.299 4.350 0.000 0.000 0.192 16 E C 1.038 177.629 176.600 -0.015 0.000 0.984 16 E CA 1.070 57.460 56.400 -0.015 0.000 0.806 16 E CB 0.110 29.807 29.700 -0.005 0.000 0.750 16 E HN 0.761 nan 8.360 nan 0.000 0.458 17 N N -0.258 118.437 118.700 -0.009 0.000 2.442 17 N HA 0.025 4.765 4.740 0.000 0.000 0.274 17 N C 0.242 175.698 175.510 -0.091 0.000 1.002 17 N CA -0.120 52.921 53.050 -0.016 0.000 0.910 17 N CB 1.059 39.577 38.487 0.053 0.000 1.244 17 N HN 0.075 nan 8.380 nan 0.000 0.492 18 K N 2.447 122.691 120.400 -0.261 0.000 2.280 18 K HA -0.060 4.260 4.320 0.000 0.000 0.202 18 K C 0.719 176.998 176.600 -0.534 0.000 1.047 18 K CA 0.952 56.966 56.287 -0.455 0.000 0.942 18 K CB 0.013 32.107 32.500 -0.676 0.000 0.739 18 K HN 0.512 nan 8.250 nan 0.000 0.457 19 W N 1.047 122.361 121.300 0.023 0.000 2.539 19 W HA 0.225 4.885 4.660 -0.000 0.000 0.281 19 W C 2.552 179.085 176.519 0.023 0.000 1.220 19 W CA -0.359 56.997 57.345 0.019 0.000 1.332 19 W CB 0.064 29.533 29.460 0.015 0.000 1.095 19 W HN -0.077 nan 8.180 nan 0.000 0.571 20 R N 0.805 121.412 120.500 0.177 0.000 2.092 20 R HA -0.157 4.183 4.340 0.000 0.000 0.231 20 R C 2.104 178.451 176.300 0.079 0.000 1.119 20 R CA 1.370 57.541 56.100 0.119 0.000 0.970 20 R CB -0.739 29.615 30.300 0.090 0.000 0.864 20 R HN 0.229 nan 8.270 nan 0.000 0.440 21 L N 1.125 122.372 121.223 0.041 0.000 2.046 21 L HA -0.163 4.177 4.340 0.000 0.000 0.208 21 L C 2.141 179.020 176.870 0.015 0.000 1.077 21 L CA 1.503 56.358 54.840 0.024 0.000 0.747 21 L CB -0.628 41.431 42.059 0.000 0.000 0.896 21 L HN 0.168 nan 8.230 nan 0.000 0.432 22 L N -0.135 121.102 121.223 0.024 0.000 2.083 22 L HA -0.074 4.266 4.340 0.000 0.000 0.209 22 L C 2.471 179.397 176.870 0.092 0.000 1.083 22 L CA 1.978 56.853 54.840 0.060 0.000 0.752 22 L CB -0.996 41.138 42.059 0.125 0.000 0.899 22 L HN 0.308 nan 8.230 nan 0.000 0.433 23 A N -0.869 122.014 122.820 0.105 0.000 1.877 23 A HA -0.191 4.129 4.320 0.000 0.000 0.216 23 A C 2.213 179.842 177.584 0.075 0.000 1.186 23 A CA 1.959 54.052 52.037 0.094 0.000 0.620 23 A CB -0.493 18.563 19.000 0.093 0.000 0.822 23 A HN 0.440 nan 8.150 nan 0.000 0.443 24 M N -0.767 118.864 119.600 0.053 0.000 2.065 24 M HA -0.168 4.312 4.480 0.000 0.000 0.259 24 M C 2.397 178.721 176.300 0.041 0.000 1.071 24 M CA 1.808 57.121 55.300 0.021 0.000 1.109 24 M CB -1.257 31.322 32.600 -0.036 0.000 1.313 24 M HN 0.457 nan 8.290 nan 0.000 0.408 25 M N -1.168 118.458 119.600 0.044 0.000 2.159 25 M HA -0.175 4.305 4.480 0.000 0.000 0.263 25 M C 2.121 178.618 176.300 0.329 0.000 1.063 25 M CA 1.510 56.927 55.300 0.196 0.000 1.110 25 M CB -0.775 31.918 32.600 0.155 0.000 1.374 25 M HN 0.290 nan 8.290 nan 0.000 0.411 26 T N 1.191 115.857 114.554 0.187 0.000 2.737 26 T HA -0.055 4.295 4.350 0.000 0.000 0.265 26 T C 1.789 176.584 174.700 0.157 0.000 1.038 26 T CA 1.106 63.303 62.100 0.161 0.000 1.144 26 T CB -0.174 68.757 68.868 0.105 0.000 0.866 26 T HN 0.295 nan 8.240 nan 0.000 0.434 27 L N -0.322 120.978 121.223 0.128 0.000 2.027 27 L HA -0.007 4.333 4.340 0.000 0.000 0.206 27 L C 2.208 179.140 176.870 0.103 0.000 1.074 27 L CA 1.221 56.118 54.840 0.095 0.000 0.745 27 L CB -0.578 41.526 42.059 0.074 0.000 0.898 27 L HN 0.216 nan 8.230 nan 0.000 0.433 28 F N 0.807 120.721 119.950 -0.060 0.000 2.010 28 F HA -0.279 4.248 4.527 0.000 0.000 0.296 28 F C 2.243 177.927 175.800 -0.193 0.000 1.146 28 F CA 1.751 59.632 58.000 -0.200 0.000 1.181 28 F CB -0.598 38.170 39.000 -0.387 0.000 0.965 28 F HN -0.149 nan 8.300 nan 0.000 0.480 29 F N 0.297 120.283 119.950 0.061 0.000 2.234 29 F HA 0.003 4.530 4.527 0.000 0.000 0.299 29 F C 2.629 178.435 175.800 0.011 0.000 1.087 29 F CA 1.115 59.099 58.000 -0.027 0.000 1.340 29 F CB -1.296 37.734 39.000 0.051 0.000 1.031 29 F HN 0.108 nan 8.300 nan 0.000 0.500 30 G N -0.291 108.635 108.800 0.210 0.000 2.402 30 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 30 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 30 G C 1.787 176.777 174.900 0.150 0.000 1.162 30 G CA 1.018 46.226 45.100 0.179 0.000 0.777 30 G HN 0.432 nan 8.290 nan 0.000 0.539 31 S N 0.770 116.498 115.700 0.047 0.000 2.382 31 S HA 0.024 4.494 4.470 0.000 0.000 0.228 31 S C 2.465 177.065 174.600 -0.000 0.000 1.027 31 S CA 1.579 59.775 58.200 -0.007 0.000 0.991 31 S CB -0.864 62.296 63.200 -0.067 0.000 0.823 31 S HN 0.428 nan 8.310 nan 0.000 0.469 32 G N 0.675 109.449 108.800 -0.044 0.000 2.421 32 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 32 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 32 G C 1.213 176.186 174.900 0.121 0.000 1.171 32 G CA 0.766 45.849 45.100 -0.028 0.000 0.775 32 G HN 0.509 nan 8.290 nan 0.000 0.543 33 F N 2.308 122.305 119.950 0.077 0.000 2.186 33 F HA 0.132 4.659 4.527 0.000 0.000 0.299 33 F C 2.725 178.709 175.800 0.307 0.000 1.090 33 F CA 1.182 59.285 58.000 0.173 0.000 1.307 33 F CB -0.050 39.051 39.000 0.169 0.000 1.019 33 F HN 0.219 nan 8.300 nan 0.000 0.489 34 A N 0.082 123.101 122.820 0.332 0.000 1.968 34 A HA 0.080 4.400 4.320 0.000 0.000 0.217 34 A C 2.412 180.237 177.584 0.401 0.000 1.169 34 A CA 1.180 53.458 52.037 0.401 0.000 0.638 34 A CB -1.419 17.775 19.000 0.324 0.000 0.812 34 A HN 0.437 nan 8.150 nan 0.000 0.446 35 A N 0.804 123.734 122.820 0.183 0.000 1.896 35 A HA -0.168 4.152 4.320 0.000 0.000 0.220 35 A C 0.276 177.910 177.584 0.082 0.000 1.206 35 A CA 2.275 54.381 52.037 0.115 0.000 0.647 35 A CB -1.877 17.129 19.000 0.011 0.000 0.828 35 A HN 0.450 nan 8.150 nan 0.000 0.455 36 P HA -0.115 nan 4.420 nan 0.000 0.216 36 P C 1.065 178.202 177.300 -0.272 0.000 1.150 36 P CA 1.097 64.058 63.100 -0.232 0.000 0.837 36 P CB -0.195 31.239 31.700 -0.442 0.000 0.786 37 F N -2.186 117.713 119.950 -0.085 0.000 2.134 37 F HA -0.132 4.395 4.527 0.000 0.000 0.299 37 F C 2.003 177.680 175.800 -0.205 0.000 1.097 37 F CA 1.253 59.156 58.000 -0.161 0.000 1.264 37 F CB -1.262 37.611 39.000 -0.212 0.000 1.001 37 F HN -0.155 nan 8.300 nan 0.000 0.479 38 F N -0.262 119.761 119.950 0.121 0.000 2.407 38 F HA -0.060 4.467 4.527 0.000 0.000 0.299 38 F C 2.165 177.997 175.800 0.053 0.000 1.097 38 F CA 0.811 58.858 58.000 0.078 0.000 1.422 38 F CB -0.706 38.328 39.000 0.057 0.000 1.067 38 F HN -0.077 nan 8.300 nan 0.000 0.539 39 I N -1.315 119.336 120.570 0.135 0.000 2.406 39 I HA -0.188 3.982 4.170 0.000 0.000 0.249 39 I C 2.200 178.365 176.117 0.080 0.000 1.122 39 I CA 0.519 61.871 61.300 0.087 0.000 1.431 39 I CB -0.400 37.608 38.000 0.013 0.000 1.087 39 I HN -0.123 nan 8.210 nan 0.000 0.424 40 V N 1.154 121.066 119.914 -0.004 0.000 2.343 40 V HA -0.289 3.831 4.120 0.000 0.000 0.247 40 V C 2.662 178.753 176.094 -0.006 0.000 1.051 40 V CA 2.019 64.301 62.300 -0.031 0.000 1.036 40 V CB -0.746 31.021 31.823 -0.093 0.000 0.654 40 V HN 0.438 nan 8.190 nan 0.000 0.451 41 R N -0.387 120.106 120.500 -0.012 0.000 2.081 41 R HA -0.256 4.084 4.340 0.000 0.000 0.235 41 R C 2.384 178.714 176.300 0.051 0.000 1.131 41 R CA 2.322 58.412 56.100 -0.016 0.000 0.960 41 R CB -0.506 29.742 30.300 -0.086 0.000 0.856 41 R HN 0.722 nan 8.270 nan 0.000 0.436 42 H N 0.244 119.321 119.070 0.011 0.000 2.319 42 H HA -0.092 4.464 4.556 0.000 0.000 0.299 42 H C 1.964 177.295 175.328 0.004 0.000 1.092 42 H CA 2.129 58.191 56.048 0.024 0.000 1.302 42 H CB 0.070 29.855 29.762 0.038 0.000 1.373 42 H HN 0.224 nan 8.280 nan 0.000 0.497 43 Q N 0.109 119.905 119.800 -0.006 0.000 2.167 43 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 43 Q C 2.612 178.557 176.000 -0.092 0.000 0.970 43 Q CA 1.157 56.914 55.803 -0.076 0.000 0.855 43 Q CB -0.058 28.681 28.738 0.001 0.000 0.911 43 Q HN 0.555 nan 8.270 nan 0.000 0.438 44 L N -0.190 120.996 121.223 -0.061 0.000 2.240 44 L HA -0.055 4.285 4.340 0.000 0.000 0.211 44 L C 1.916 178.747 176.870 -0.065 0.000 1.106 44 L CA 0.486 55.294 54.840 -0.054 0.000 0.793 44 L CB -0.199 41.837 42.059 -0.038 0.000 0.927 44 L HN 0.122 nan 8.230 nan 0.000 0.446 45 L N -0.565 120.609 121.223 -0.082 0.000 2.612 45 L HA -0.010 4.330 4.340 0.000 0.000 0.230 45 L C 1.889 178.693 176.870 -0.111 0.000 1.140 45 L CA 0.375 55.169 54.840 -0.077 0.000 0.896 45 L CB -0.138 41.894 42.059 -0.046 0.000 1.065 45 L HN 0.219 nan 8.230 nan 0.000 0.447 46 K N -0.041 120.267 120.400 -0.153 0.000 2.214 46 K HA 0.141 4.461 4.320 0.000 0.000 0.201 46 K C 0.538 177.087 176.600 -0.086 0.000 1.049 46 K CA 0.441 56.638 56.287 -0.149 0.000 0.978 46 K CB 0.711 33.081 32.500 -0.218 0.000 0.842 46 K HN -0.012 nan 8.250 nan 0.000 0.474 47 K N 0.000 120.355 120.400 -0.075 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.257 56.287 -0.049 0.000 0.838 47 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543