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 2hac_1_A DATA FIRST_RESID -3 DATA SEQUENCE DSKXLCYLLD GILFIYGVIL TALFLRVKFS RSAD 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 -3 D HA 0.000 4.642 4.640 0.003 0.000 0.175 -3 D C 0.000 176.304 176.300 0.007 0.000 2.045 -3 D CA 0.000 54.003 54.000 0.006 0.000 0.868 -3 D CB 0.000 40.805 40.800 0.009 0.000 0.688 -2 S N 0.634 116.340 115.700 0.010 0.000 2.566 -2 S HA -0.052 4.423 4.470 0.007 0.000 0.280 -2 S C -0.037 174.577 174.600 0.023 0.000 1.343 -2 S CA 0.129 58.337 58.200 0.013 0.000 1.036 -2 S CB 0.765 63.974 63.200 0.016 0.000 0.866 -2 S HN -0.091 8.225 8.310 0.010 0.000 0.526 2 C N 2.340 121.682 119.300 0.070 0.000 2.413 2 C HA -0.345 4.135 4.460 0.035 0.000 0.277 2 C C 0.149 175.186 174.990 0.078 0.000 1.265 2 C CA 2.503 61.557 59.018 0.060 0.000 1.752 2 C CB -1.773 26.002 27.740 0.057 0.000 1.998 2 C HN 0.383 8.643 8.230 0.063 0.008 0.489 3 Y N 0.379 120.677 120.300 -0.003 0.000 2.315 3 Y HA -0.331 4.210 4.550 -0.014 0.000 0.288 3 Y C 1.252 177.152 175.900 0.001 0.000 1.154 3 Y CA 3.008 61.102 58.100 -0.008 0.000 1.229 3 Y CB -0.354 38.097 38.460 -0.014 0.000 0.980 3 Y HN -0.487 7.814 8.280 0.226 0.114 0.540 4 L N -0.606 120.636 121.223 0.031 0.000 2.095 4 L HA -0.203 4.101 4.340 -0.060 0.000 0.204 4 L C 1.194 178.026 176.870 -0.063 0.000 1.080 4 L CA 2.751 57.577 54.840 -0.025 0.000 0.759 4 L CB -0.318 41.764 42.059 0.038 0.000 0.914 4 L HN -0.233 7.901 8.230 0.110 0.162 0.439 5 L N -0.842 120.359 121.223 -0.037 0.000 2.017 5 L HA -0.436 3.889 4.340 -0.024 0.000 0.208 5 L C 2.371 179.213 176.870 -0.047 0.000 1.073 5 L CA 3.661 58.482 54.840 -0.032 0.000 0.745 5 L CB -1.707 40.343 42.059 -0.015 0.000 0.894 5 L HN -0.652 7.492 8.230 -0.012 0.079 0.432 6 D N -1.854 118.497 120.400 -0.081 0.000 2.144 6 D HA -0.242 4.396 4.640 -0.003 0.000 0.199 6 D C 2.686 178.936 176.300 -0.082 0.000 0.984 6 D CA 3.540 57.496 54.000 -0.074 0.000 0.834 6 D CB -0.683 40.041 40.800 -0.127 0.000 0.955 6 D HN -0.198 8.120 8.370 -0.087 0.000 0.465 7 G N 0.255 108.922 108.800 -0.221 0.000 2.459 7 G HA2 -0.299 3.552 3.960 -0.182 0.000 0.217 7 G HA3 -0.299 3.518 3.960 -0.238 0.000 0.217 7 G C 1.216 176.126 174.900 0.016 0.000 1.183 7 G CA 2.077 47.076 45.100 -0.168 0.000 0.776 7 G HN -0.466 7.547 8.290 -0.305 0.094 0.552 8 I N 2.727 123.301 120.570 0.006 0.000 2.142 8 I HA -0.545 3.665 4.170 0.066 0.000 0.240 8 I C 1.810 177.982 176.117 0.093 0.000 1.078 8 I CA 3.954 65.283 61.300 0.049 0.000 1.343 8 I CB -0.086 37.923 38.000 0.016 0.000 1.046 8 I HN -0.472 7.717 8.210 -0.034 0.000 0.405 9 L N -1.294 119.968 121.223 0.065 0.000 2.042 9 L HA -0.472 3.897 4.340 0.048 0.000 0.210 9 L C 2.220 179.182 176.870 0.153 0.000 1.076 9 L CA 3.223 58.111 54.840 0.081 0.000 0.749 9 L CB -0.520 41.564 42.059 0.042 0.000 0.893 9 L HN -0.312 7.936 8.230 0.029 0.000 0.432 10 F N 0.281 120.239 119.950 0.013 0.000 2.051 10 F HA -0.444 4.096 4.527 0.021 0.000 0.296 10 F C 1.751 177.570 175.800 0.032 0.000 1.122 10 F CA 4.322 62.328 58.000 0.010 0.000 1.201 10 F CB 0.372 39.350 39.000 -0.037 0.000 0.978 10 F HN 0.199 8.525 8.300 0.240 0.118 0.472 11 I N -1.584 119.112 120.570 0.211 0.000 2.248 11 I HA -0.673 3.545 4.170 0.080 0.000 0.248 11 I C 1.358 177.480 176.117 0.008 0.000 1.107 11 I CA 4.240 65.598 61.300 0.096 0.000 1.373 11 I CB -0.280 37.795 38.000 0.125 0.000 1.055 11 I HN 0.232 8.620 8.210 0.295 0.000 0.418 12 Y N 0.273 120.541 120.300 -0.052 0.000 2.165 12 Y HA -0.481 4.044 4.550 -0.040 0.000 0.286 12 Y C 1.817 177.652 175.900 -0.108 0.000 1.155 12 Y CA 3.943 62.007 58.100 -0.060 0.000 1.164 12 Y CB -0.255 38.181 38.460 -0.041 0.000 0.978 12 Y HN 0.445 8.764 8.280 0.207 0.085 0.513 13 G N -1.760 106.984 108.800 -0.093 0.000 2.418 13 G HA2 -0.384 3.473 3.960 -0.173 0.000 0.217 13 G HA3 -0.384 3.430 3.960 -0.244 0.000 0.217 13 G C 1.272 175.985 174.900 -0.311 0.000 1.158 13 G CA 2.163 47.130 45.100 -0.223 0.000 0.771 13 G HN -0.140 8.050 8.290 -0.005 0.097 0.545 14 V N 3.279 122.989 119.914 -0.340 0.000 2.307 14 V HA -0.432 3.549 4.120 -0.232 0.000 0.245 14 V C 1.979 177.963 176.094 -0.182 0.000 1.045 14 V CA 4.157 66.309 62.300 -0.246 0.000 1.024 14 V CB -0.379 31.324 31.823 -0.200 0.000 0.651 14 V HN -0.485 7.397 8.190 -0.382 0.079 0.449 15 I N -0.474 119.976 120.570 -0.200 0.000 2.252 15 I HA -0.475 3.627 4.170 -0.113 0.000 0.245 15 I C 2.170 178.146 176.117 -0.235 0.000 1.102 15 I CA 4.210 65.402 61.300 -0.180 0.000 1.385 15 I CB -0.298 37.600 38.000 -0.170 0.000 1.064 15 I HN -0.086 8.001 8.210 -0.205 0.000 0.414 16 L N -0.331 120.647 121.223 -0.408 0.000 2.056 16 L HA -0.267 3.895 4.340 -0.297 0.000 0.207 16 L C 2.255 179.033 176.870 -0.152 0.000 1.078 16 L CA 3.375 57.994 54.840 -0.369 0.000 0.749 16 L CB -1.219 40.463 42.059 -0.629 0.000 0.901 16 L HN 0.407 8.206 8.230 -0.541 0.107 0.433 17 T N 0.776 115.241 114.554 -0.147 0.000 2.821 17 T HA -0.372 3.971 4.350 -0.012 0.000 0.267 17 T C 1.698 176.428 174.700 0.050 0.000 1.046 17 T CA 4.648 66.724 62.100 -0.039 0.000 1.139 17 T CB -0.394 68.424 68.868 -0.084 0.000 0.871 17 T HN 0.074 8.079 8.240 -0.215 0.106 0.454 18 A N 2.118 124.933 122.820 -0.008 0.000 1.883 18 A HA -0.353 3.991 4.320 0.040 0.000 0.217 18 A C 1.641 179.248 177.584 0.040 0.000 1.186 18 A CA 3.357 55.405 52.037 0.018 0.000 0.624 18 A CB -0.883 18.107 19.000 -0.017 0.000 0.822 18 A HN 0.034 8.145 8.150 -0.065 0.000 0.444 19 L N -3.168 118.066 121.223 0.019 0.000 2.083 19 L HA -0.419 3.925 4.340 0.007 0.000 0.209 19 L C 2.127 179.029 176.870 0.053 0.000 1.083 19 L CA 2.875 57.728 54.840 0.021 0.000 0.752 19 L CB -0.449 41.610 42.059 0.001 0.000 0.899 19 L HN -0.578 7.642 8.230 -0.016 0.000 0.433 20 F N 0.580 120.505 119.950 -0.042 0.000 2.075 20 F HA -0.413 4.092 4.527 -0.036 0.000 0.297 20 F C 1.479 177.273 175.800 -0.011 0.000 1.113 20 F CA 4.153 62.132 58.000 -0.034 0.000 1.218 20 F CB 0.310 39.283 39.000 -0.044 0.000 0.984 20 F HN -0.595 7.729 8.300 0.204 0.098 0.472 21 L N -1.934 119.371 121.223 0.137 0.000 2.046 21 L HA -0.514 3.831 4.340 0.009 0.000 0.208 21 L C 1.983 178.911 176.870 0.097 0.000 1.077 21 L CA 3.158 58.063 54.840 0.109 0.000 0.747 21 L CB -0.613 41.585 42.059 0.232 0.000 0.896 21 L HN 0.062 8.456 8.230 0.275 0.000 0.432 22 R N -0.625 119.913 120.500 0.062 0.000 2.091 22 R HA -0.372 4.032 4.340 0.108 0.000 0.238 22 R C 2.811 179.114 176.300 0.004 0.000 1.136 22 R CA 3.533 59.667 56.100 0.057 0.000 0.959 22 R CB 0.008 30.321 30.300 0.021 0.000 0.856 22 R HN 0.049 8.354 8.270 0.058 0.000 0.437 23 V N -2.212 117.642 119.914 -0.100 0.000 2.548 23 V HA -0.345 3.720 4.120 -0.092 0.000 0.249 23 V C 1.100 177.043 176.094 -0.252 0.000 1.055 23 V CA 3.266 65.472 62.300 -0.157 0.000 1.065 23 V CB -0.120 31.587 31.823 -0.193 0.000 0.681 23 V HN -0.226 7.894 8.190 -0.117 0.000 0.462 24 K N -0.850 119.304 120.400 -0.409 0.000 2.074 24 K HA -0.278 3.702 4.320 -0.566 0.000 0.209 24 K C 0.826 177.083 176.600 -0.571 0.000 1.048 24 K CA 2.728 58.663 56.287 -0.587 0.000 0.926 24 K CB 0.295 32.348 32.500 -0.744 0.000 0.713 24 K HN -0.486 7.419 8.250 -0.426 0.090 0.444 25 F N -1.969 117.904 119.950 -0.128 0.000 2.410 25 F HA 0.184 4.668 4.527 -0.071 0.000 0.349 25 F C 0.945 176.702 175.800 -0.071 0.000 1.117 25 F CA -0.797 57.155 58.000 -0.080 0.000 1.104 25 F CB 0.773 39.737 39.000 -0.059 0.000 1.122 25 F HN -0.633 7.669 8.300 0.016 0.007 0.483 26 S N 5.011 120.762 115.700 0.085 0.000 2.382 26 S HA -0.288 4.186 4.470 0.007 0.000 0.228 26 S C 1.048 175.681 174.600 0.055 0.000 1.027 26 S CA 2.311 60.533 58.200 0.037 0.000 0.991 26 S CB -0.097 63.112 63.200 0.015 0.000 0.823 26 S HN 0.645 8.997 8.310 0.070 0.000 0.469 27 R N -0.252 120.299 120.500 0.085 0.000 2.127 27 R HA -0.138 4.218 4.340 0.027 0.000 0.238 27 R C 0.377 176.696 176.300 0.032 0.000 1.134 27 R CA 0.429 56.556 56.100 0.045 0.000 0.975 27 R CB -0.664 29.654 30.300 0.030 0.000 0.865 27 R HN -0.186 8.149 8.270 0.131 0.013 0.447 28 S N -2.636 113.100 115.700 0.060 0.000 3.402 28 S HA -0.322 4.182 4.470 0.057 0.000 0.329 28 S C -0.030 174.571 174.600 0.001 0.000 1.194 28 S CA 0.826 59.047 58.200 0.035 0.000 0.951 28 S CB -0.507 62.705 63.200 0.020 0.000 0.975 28 S HN -0.298 7.969 8.310 0.120 0.116 0.574 29 A N -2.345 120.462 122.820 -0.021 0.000 1.969 29 A HA -0.147 4.158 4.320 -0.026 0.000 0.218 29 A C -0.467 177.089 177.584 -0.047 0.000 1.169 29 A CA 2.027 54.041 52.037 -0.038 0.000 0.635 29 A CB 0.342 19.308 19.000 -0.057 0.000 0.810 29 A HN -0.339 7.751 8.150 -0.021 0.047 0.445 30 D N 0.000 120.363 120.400 -0.062 0.000 6.856 30 D HA 0.000 4.619 4.640 -0.035 0.000 0.175 30 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 30 D CB 0.000 40.753 40.800 -0.078 0.000 0.688 30 D HN 0.000 8.305 8.370 -0.074 0.021 0.683