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 1h1j_1_S DATA FIRST_RESID 1 DATA SEQUENCE GSADYSSLTV VQLKDLLTKR NLSVGGLKNE LVQRLIKDDE ESKG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.888 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 S N 0.479 116.163 115.700 -0.027 0.000 3.718 2 S HA 0.049 4.503 4.470 -0.026 0.000 0.238 2 S C 0.321 174.893 174.600 -0.047 0.000 1.136 2 S CA 0.051 58.231 58.200 -0.033 0.000 0.950 2 S CB 0.709 63.889 63.200 -0.035 0.000 1.096 2 S HN -0.185 8.108 8.310 -0.029 0.000 0.467 3 A N 1.739 124.521 122.820 -0.062 0.000 6.596 3 A HA -0.239 4.017 4.320 -0.106 0.000 0.279 3 A C -1.350 176.151 177.584 -0.139 0.000 2.046 3 A CA 0.913 52.894 52.037 -0.094 0.000 0.800 3 A CB -0.506 18.456 19.000 -0.064 0.000 1.077 3 A HN -0.248 7.869 8.150 -0.055 0.000 0.403 4 D N -1.698 118.561 120.400 -0.236 0.000 3.112 4 D HA -0.046 4.474 4.640 -0.200 0.000 0.212 4 D C 1.114 177.300 176.300 -0.190 0.000 1.376 4 D CA 0.122 53.922 54.000 -0.334 0.000 1.411 4 D CB -0.025 40.316 40.800 -0.764 0.000 0.965 4 D HN -0.212 8.008 8.370 -0.250 0.000 0.192 5 Y N -0.454 119.846 120.300 -0.000 0.000 2.241 5 Y HA -0.336 4.214 4.550 -0.000 0.000 0.286 5 Y C 2.202 178.102 175.900 -0.000 0.000 1.166 5 Y CA 0.875 58.975 58.100 -0.000 0.000 1.203 5 Y CB -0.845 37.615 38.460 -0.000 0.000 0.977 5 Y HN -0.030 7.415 8.280 -1.392 0.000 0.529 6 S N -0.920 114.839 115.700 0.098 0.000 2.636 6 S HA -0.493 4.009 4.470 0.054 0.000 0.344 6 S C 0.432 175.069 174.600 0.062 0.000 1.333 6 S CA 3.042 61.275 58.200 0.055 0.000 1.176 6 S CB -0.315 62.892 63.200 0.010 0.000 1.291 6 S HN -0.271 8.022 8.310 0.025 0.032 0.453 7 S N -0.124 115.609 115.700 0.056 0.000 2.686 7 S HA 0.230 4.728 4.470 0.048 0.000 0.223 7 S C -0.664 173.964 174.600 0.047 0.000 0.885 7 S CA -0.338 57.889 58.200 0.046 0.000 1.115 7 S CB 0.874 64.091 63.200 0.028 0.000 1.459 7 S HN -0.430 7.914 8.310 0.052 -0.003 0.444 8 L N 1.943 123.207 121.223 0.069 0.000 2.461 8 L HA 0.018 4.387 4.340 0.048 0.000 0.259 8 L C -0.468 176.425 176.870 0.039 0.000 1.248 8 L CA 0.248 55.124 54.840 0.059 0.000 0.823 8 L CB -0.109 42.003 42.059 0.088 0.000 1.111 8 L HN -0.293 7.996 8.230 0.098 0.000 0.516 9 T N -3.811 110.761 114.554 0.030 0.000 2.899 9 T HA -0.057 4.303 4.350 0.017 0.000 0.295 9 T C 1.338 176.047 174.700 0.016 0.000 1.033 9 T CA -0.720 61.391 62.100 0.019 0.000 1.084 9 T CB 0.496 69.374 68.868 0.016 0.000 0.979 9 T HN -0.225 8.034 8.240 0.031 0.000 0.532 10 V N 3.021 122.941 119.914 0.009 0.000 2.527 10 V HA -0.403 3.717 4.120 0.001 0.000 0.255 10 V C 1.144 177.238 176.094 0.000 0.000 1.081 10 V CA 3.212 65.514 62.300 0.003 0.000 1.092 10 V CB -0.116 31.707 31.823 0.000 0.000 0.673 10 V HN 0.485 8.680 8.190 0.009 0.000 0.470 11 V N -0.671 119.246 119.914 0.004 0.000 2.358 11 V HA -0.450 3.670 4.120 -0.000 0.000 0.246 11 V C 1.259 177.356 176.094 0.006 0.000 1.047 11 V CA 4.129 66.431 62.300 0.004 0.000 1.035 11 V CB -0.241 31.585 31.823 0.006 0.000 0.658 11 V HN -0.051 8.108 8.190 0.007 0.035 0.452 12 Q N -0.813 118.996 119.800 0.015 0.000 2.083 12 Q HA -0.250 4.104 4.340 0.024 0.000 0.198 12 Q C 2.620 178.629 176.000 0.015 0.000 0.969 12 Q CA 2.396 58.215 55.803 0.026 0.000 0.838 12 Q CB -0.951 27.815 28.738 0.046 0.000 0.900 12 Q HN -0.340 7.850 8.270 0.017 0.091 0.436 13 L N 0.415 121.642 121.223 0.007 0.000 2.042 13 L HA -0.430 3.874 4.340 -0.059 0.000 0.210 13 L C 2.214 179.048 176.870 -0.061 0.000 1.076 13 L CA 4.523 59.341 54.840 -0.037 0.000 0.749 13 L CB -0.604 41.440 42.059 -0.026 0.000 0.893 13 L HN 0.234 8.473 8.230 0.016 0.000 0.432 14 K N -1.847 118.532 120.400 -0.035 0.000 2.148 14 K HA -0.391 3.901 4.320 -0.046 0.000 0.204 14 K C 2.206 178.787 176.600 -0.032 0.000 1.050 14 K CA 3.592 59.857 56.287 -0.035 0.000 0.942 14 K CB -0.347 32.140 32.500 -0.021 0.000 0.724 14 K HN -0.201 8.036 8.250 -0.021 0.001 0.446 15 D N 0.237 120.626 120.400 -0.019 0.000 2.097 15 D HA -0.202 4.433 4.640 -0.009 0.000 0.197 15 D C 2.207 178.498 176.300 -0.016 0.000 0.984 15 D CA 3.717 57.712 54.000 -0.010 0.000 0.826 15 D CB 0.134 40.938 40.800 0.005 0.000 0.973 15 D HN -0.424 7.809 8.370 -0.013 0.130 0.460 16 L N -1.855 119.355 121.223 -0.022 0.000 2.056 16 L HA -0.173 4.171 4.340 0.005 0.000 0.207 16 L C 2.194 179.013 176.870 -0.083 0.000 1.078 16 L CA 3.489 58.309 54.840 -0.033 0.000 0.749 16 L CB -0.536 41.506 42.059 -0.028 0.000 0.901 16 L HN 0.171 8.390 8.230 -0.017 0.000 0.433 17 L N -1.938 119.211 121.223 -0.123 0.000 2.083 17 L HA -0.346 3.890 4.340 -0.136 0.023 0.209 17 L C 2.751 179.582 176.870 -0.064 0.000 1.083 17 L CA 3.378 58.149 54.840 -0.115 0.000 0.752 17 L CB -1.049 40.937 42.059 -0.121 0.000 0.899 17 L HN 0.032 8.184 8.230 -0.129 0.000 0.433 18 T N 0.235 114.761 114.554 -0.047 0.000 2.746 18 T HA -0.323 4.010 4.350 -0.029 0.000 0.267 18 T C 2.287 176.974 174.700 -0.022 0.000 1.039 18 T CA 4.395 66.478 62.100 -0.029 0.000 1.142 18 T CB -0.691 68.164 68.868 -0.021 0.000 0.866 18 T HN -0.013 8.084 8.240 -0.049 0.114 0.444 19 K N 0.672 121.061 120.400 -0.019 0.000 2.432 19 K HA -0.136 4.181 4.320 -0.006 0.000 0.196 19 K C 1.469 178.064 176.600 -0.010 0.000 1.038 19 K CA 1.661 57.943 56.287 -0.008 0.000 0.986 19 K CB -0.367 32.134 32.500 0.001 0.000 0.782 19 K HN -0.150 8.087 8.250 -0.022 0.000 0.485 20 R N -2.955 117.531 120.500 -0.023 0.000 2.320 20 R HA -0.028 4.308 4.340 -0.008 0.000 0.211 20 R C -0.401 175.886 176.300 -0.022 0.000 0.931 20 R CA -0.146 55.940 56.100 -0.023 0.000 1.071 20 R CB -0.147 30.122 30.300 -0.052 0.000 1.025 20 R HN -0.345 7.715 8.270 -0.035 0.189 0.495 21 N N -3.070 115.618 118.700 -0.020 0.000 2.753 21 N HA -0.415 4.317 4.740 -0.015 0.000 0.251 21 N C -1.845 173.652 175.510 -0.023 0.000 1.097 21 N CA 1.871 54.911 53.050 -0.017 0.000 0.786 21 N CB -0.351 38.129 38.487 -0.011 0.000 1.137 21 N HN -0.410 7.871 8.380 -0.019 0.087 0.566 22 L N -1.870 119.333 121.223 -0.034 0.000 2.541 22 L HA 0.259 4.580 4.340 -0.032 0.000 0.266 22 L C -2.325 174.514 176.870 -0.052 0.000 0.966 22 L CA -0.428 54.388 54.840 -0.040 0.000 0.871 22 L CB 1.743 43.775 42.059 -0.046 0.000 1.232 22 L HN -0.241 7.913 8.230 -0.038 0.054 0.408 23 S N 5.062 120.737 115.700 -0.043 0.000 2.661 23 S HA 0.046 4.486 4.470 -0.050 0.000 0.265 23 S C -1.156 173.412 174.600 -0.052 0.000 1.225 23 S CA -0.679 57.493 58.200 -0.045 0.000 0.986 23 S CB 1.307 64.488 63.200 -0.032 0.000 1.008 23 S HN 0.004 8.294 8.310 -0.034 0.000 0.565 24 V N -1.426 118.457 119.914 -0.051 0.000 2.334 24 V HA 0.156 4.243 4.120 -0.055 0.000 0.281 24 V C -0.858 175.216 176.094 -0.033 0.000 1.016 24 V CA -1.391 60.879 62.300 -0.050 0.000 0.832 24 V CB -0.796 30.992 31.823 -0.059 0.000 0.999 24 V HN 0.181 8.343 8.190 -0.046 0.000 0.439 25 G N 4.910 113.693 108.800 -0.028 0.000 2.384 25 G HA2 0.262 4.211 3.960 -0.018 0.000 0.316 25 G HA3 0.262 4.211 3.960 -0.018 0.000 0.316 25 G C -1.377 173.514 174.900 -0.016 0.000 1.160 25 G CA -0.484 44.605 45.100 -0.019 0.000 0.936 25 G HN 0.191 8.462 8.290 -0.030 0.000 0.455 26 G N 1.227 110.019 108.800 -0.013 0.000 2.369 26 G HA2 -0.143 3.950 3.960 -0.010 0.000 0.307 26 G HA3 -0.143 3.812 3.960 -0.008 0.000 0.307 26 G C -2.055 172.840 174.900 -0.008 0.000 1.327 26 G CA -0.779 44.316 45.100 -0.010 0.000 0.963 26 G HN -0.436 7.847 8.290 -0.013 0.000 0.590 27 L N -4.790 116.430 121.223 -0.005 0.000 2.456 27 L HA 0.230 4.568 4.340 -0.003 0.000 0.246 27 L C 0.911 177.779 176.870 -0.003 0.000 1.238 27 L CA -0.404 54.434 54.840 -0.003 0.000 0.826 27 L CB 0.355 42.413 42.059 -0.001 0.000 1.150 27 L HN -0.208 8.019 8.230 -0.004 0.000 0.514 28 K N 0.274 120.674 120.400 -0.000 0.000 2.044 28 K HA -0.402 3.919 4.320 0.001 0.000 0.210 28 K C 2.254 178.857 176.600 0.005 0.000 1.049 28 K CA 3.367 59.656 56.287 0.002 0.000 0.927 28 K CB -1.067 31.436 32.500 0.005 0.000 0.713 28 K HN 0.452 8.702 8.250 0.000 0.000 0.443 29 N N -1.940 116.763 118.700 0.005 0.000 2.120 29 N HA -0.335 4.412 4.740 0.012 0.000 0.188 29 N C 1.514 177.027 175.510 0.005 0.000 1.024 29 N CA 3.976 57.031 53.050 0.008 0.000 0.852 29 N CB -0.996 37.495 38.487 0.007 0.000 1.003 29 N HN 0.286 8.669 8.380 0.004 0.000 0.424 30 E N 1.178 121.378 120.200 0.000 0.000 2.118 30 E HA -0.316 4.033 4.350 -0.002 0.000 0.195 30 E C 2.364 178.959 176.600 -0.010 0.000 0.992 30 E CA 3.428 59.826 56.400 -0.004 0.000 0.804 30 E CB -0.488 29.208 29.700 -0.006 0.000 0.741 30 E HN 0.121 8.404 8.360 -0.000 0.077 0.458 31 L N -0.448 120.768 121.223 -0.011 0.000 2.017 31 L HA -0.310 4.009 4.340 -0.035 0.000 0.208 31 L C 2.469 179.328 176.870 -0.018 0.000 1.073 31 L CA 3.458 58.285 54.840 -0.022 0.000 0.745 31 L CB -0.661 41.389 42.059 -0.016 0.000 0.894 31 L HN 0.475 8.606 8.230 -0.007 0.094 0.432 32 V N 0.327 120.245 119.914 0.006 0.000 2.332 32 V HA -0.503 3.648 4.120 0.053 0.000 0.248 32 V C 2.246 178.359 176.094 0.032 0.000 1.055 32 V CA 4.111 66.430 62.300 0.033 0.000 1.038 32 V CB -0.185 31.658 31.823 0.034 0.000 0.651 32 V HN 0.154 8.278 8.190 0.007 0.070 0.450 33 Q N -1.220 118.590 119.800 0.017 0.000 2.119 33 Q HA -0.358 3.998 4.340 0.026 0.000 0.201 33 Q C 2.504 178.507 176.000 0.005 0.000 0.972 33 Q CA 3.632 59.444 55.803 0.016 0.000 0.847 33 Q CB -0.081 28.662 28.738 0.008 0.000 0.903 33 Q HN 0.442 8.536 8.270 0.011 0.182 0.433 34 R N 0.849 121.339 120.500 -0.016 0.000 2.075 34 R HA -0.251 4.073 4.340 -0.027 0.000 0.232 34 R C 2.601 178.862 176.300 -0.065 0.000 1.126 34 R CA 3.254 59.331 56.100 -0.039 0.000 0.963 34 R CB -0.430 29.838 30.300 -0.054 0.000 0.858 34 R HN 0.215 8.282 8.270 -0.017 0.193 0.435 35 L N -1.627 119.535 121.223 -0.101 0.000 2.027 35 L HA -0.286 3.833 4.340 -0.367 0.000 0.206 35 L C 2.462 179.373 176.870 0.068 0.000 1.074 35 L CA 3.170 57.873 54.840 -0.228 0.000 0.745 35 L CB -0.128 41.688 42.059 -0.405 0.000 0.898 35 L HN -0.212 7.971 8.230 -0.078 0.000 0.433 36 I N -1.066 119.594 120.570 0.150 0.000 2.233 36 I HA -0.506 3.816 4.170 0.253 0.000 0.243 36 I C 1.931 178.103 176.117 0.091 0.000 1.093 36 I CA 4.876 66.278 61.300 0.168 0.000 1.380 36 I CB -0.220 37.851 38.000 0.118 0.000 1.067 36 I HN -0.013 8.261 8.210 0.106 0.000 0.413 37 K N -0.212 120.219 120.400 0.051 0.000 2.057 37 K HA -0.412 3.926 4.320 0.031 0.000 0.207 37 K C 2.009 178.626 176.600 0.028 0.000 1.049 37 K CA 4.098 60.403 56.287 0.031 0.000 0.931 37 K CB -0.361 32.148 32.500 0.015 0.000 0.714 37 K HN 0.259 8.417 8.250 0.043 0.117 0.440 38 D N -2.103 118.308 120.400 0.017 0.000 2.149 38 D HA -0.224 4.420 4.640 0.007 0.000 0.201 38 D C 1.648 177.972 176.300 0.039 0.000 0.972 38 D CA 3.517 57.522 54.000 0.009 0.000 0.835 38 D CB 0.161 40.944 40.800 -0.027 0.000 0.966 38 D HN -0.277 7.987 8.370 0.007 0.111 0.476 39 D N -0.100 120.352 120.400 0.085 0.000 2.123 39 D HA -0.191 4.528 4.640 0.132 0.000 0.200 39 D C 1.693 178.045 176.300 0.087 0.000 0.976 39 D CA 2.356 56.441 54.000 0.142 0.000 0.831 39 D CB 0.481 41.468 40.800 0.311 0.000 0.974 39 D HN -0.118 8.115 8.370 0.090 0.191 0.469 40 E N -1.562 118.681 120.200 0.071 0.000 2.077 40 E HA -0.197 4.176 4.350 0.039 0.000 0.193 40 E C 1.036 177.655 176.600 0.032 0.000 0.989 40 E CA 2.513 58.939 56.400 0.044 0.000 0.800 40 E CB 0.347 30.069 29.700 0.038 0.000 0.746 40 E HN 0.045 8.333 8.360 0.082 0.121 0.452 41 E N -0.621 119.597 120.200 0.030 0.000 2.006 41 E HA -0.193 4.167 4.350 0.017 0.000 0.192 41 E C 0.676 177.289 176.600 0.021 0.000 0.993 41 E CA 2.115 58.528 56.400 0.020 0.000 0.808 41 E CB 0.484 30.194 29.700 0.016 0.000 0.764 41 E HN -0.539 7.841 8.360 0.033 0.000 0.449 42 S N 0.012 115.726 115.700 0.024 0.000 2.465 42 S HA -0.176 4.304 4.470 0.017 0.000 0.307 42 S C -1.133 173.483 174.600 0.027 0.000 1.187 42 S CA 1.364 59.578 58.200 0.023 0.000 1.141 42 S CB -0.358 62.857 63.200 0.025 0.000 1.108 42 S HN -0.465 7.861 8.310 0.027 0.000 0.525 43 K N 5.721 126.133 120.400 0.021 0.000 2.535 43 K HA 0.004 4.337 4.320 0.021 0.000 0.310 43 K C -0.891 175.717 176.600 0.013 0.000 1.178 43 K CA -0.076 56.222 56.287 0.019 0.000 1.052 43 K CB 2.207 34.720 32.500 0.021 0.000 1.364 43 K HN -0.452 7.808 8.250 0.017 0.000 0.475 44 G N 0.000 108.807 108.800 0.011 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.965 3.960 0.008 0.000 0.000 44 G CA 0.000 45.105 45.100 0.008 0.000 0.000 44 G HN 0.000 8.297 8.290 0.012 0.000 0.000