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 1k8v_4_A DATA FIRST_RESID 1 DATA SEQUENCE PDKDFIVNPS DLVLDNKAAL RDYLRQINEY FAIIGRPRF 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 P HA 0.000 4.407 4.420 -0.022 0.000 0.216 1 P C 0.000 177.275 177.300 -0.042 0.000 1.155 1 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 1 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 2 D N -0.227 120.140 120.400 -0.056 0.000 2.433 2 D HA 0.147 4.732 4.640 -0.091 0.000 0.236 2 D C 0.061 176.295 176.300 -0.111 0.000 1.026 2 D CA -0.078 53.865 54.000 -0.094 0.000 0.884 2 D CB 2.092 42.822 40.800 -0.117 0.000 1.384 2 D HN 0.046 8.388 8.370 -0.047 0.000 0.477 3 K N 1.157 121.467 120.400 -0.151 0.000 2.147 3 K HA -0.199 4.069 4.320 -0.087 0.000 0.205 3 K C -0.204 176.303 176.600 -0.154 0.000 1.049 3 K CA 1.181 57.384 56.287 -0.140 0.000 0.936 3 K CB 0.323 32.731 32.500 -0.154 0.000 0.722 3 K HN 0.418 8.566 8.250 -0.169 0.000 0.446 4 D N -2.301 117.934 120.400 -0.276 0.000 2.945 4 D HA -0.283 4.192 4.640 -0.274 0.000 0.225 4 D C -1.290 175.000 176.300 -0.016 0.000 1.158 4 D CA 0.898 54.788 54.000 -0.183 0.000 0.805 4 D CB -1.067 39.726 40.800 -0.011 0.000 1.098 4 D HN 0.338 8.469 8.370 -0.359 0.024 0.426 5 F N -5.861 114.088 119.950 -0.001 0.000 2.197 5 F HA -0.272 4.255 4.527 -0.001 0.000 0.364 5 F C -1.476 174.323 175.800 -0.001 0.000 1.124 5 F CA 0.083 58.082 58.000 -0.002 0.000 1.235 5 F CB -0.733 38.265 39.000 -0.003 0.000 1.829 5 F HN -0.184 7.705 8.300 -0.641 0.027 0.763 6 I N 2.211 122.845 120.570 0.107 0.000 3.061 6 I HA 0.228 4.447 4.170 0.082 0.000 0.341 6 I C -1.639 174.512 176.117 0.057 0.000 1.457 6 I CA -0.605 60.737 61.300 0.069 0.000 0.921 6 I CB 0.361 38.380 38.000 0.030 0.000 1.845 6 I HN -0.097 8.152 8.210 0.065 0.000 0.535 7 V N 2.023 121.982 119.914 0.076 0.000 3.557 7 V HA 0.095 4.239 4.120 0.040 0.000 0.335 7 V C -1.245 174.882 176.094 0.054 0.000 1.061 7 V CA 0.200 62.532 62.300 0.054 0.000 1.507 7 V CB 0.089 31.940 31.823 0.047 0.000 0.821 7 V HN -0.433 7.823 8.190 0.110 0.000 0.496 8 N N 2.396 121.123 118.700 0.044 0.000 2.688 8 N HA -0.070 4.682 4.740 0.021 0.000 0.261 8 N C -1.485 174.041 175.510 0.028 0.000 1.116 8 N CA 0.113 53.181 53.050 0.029 0.000 0.689 8 N CB -0.202 38.298 38.487 0.021 0.000 0.882 8 N HN 0.022 8.427 8.380 0.043 0.000 0.554 9 P HA 0.181 4.597 4.420 -0.007 0.000 0.235 9 P C -1.441 175.821 177.300 -0.064 0.000 1.765 9 P CA 0.371 63.460 63.100 -0.018 0.000 1.034 9 P CB -1.380 30.311 31.700 -0.015 0.000 1.984 10 S N 0.972 116.645 115.700 -0.045 0.000 2.690 10 S HA 0.059 4.487 4.470 -0.070 0.000 0.227 10 S C -1.261 173.319 174.600 -0.033 0.000 0.750 10 S CA 1.228 59.400 58.200 -0.048 0.000 1.015 10 S CB 1.317 64.497 63.200 -0.033 0.000 1.556 10 S HN 0.069 8.314 8.310 -0.023 0.051 0.487 11 D N -0.134 120.249 120.400 -0.029 0.000 3.091 11 D HA 0.220 4.849 4.640 -0.019 0.000 0.306 11 D C -1.912 174.382 176.300 -0.009 0.000 1.660 11 D CA 0.824 54.815 54.000 -0.015 0.000 0.795 11 D CB 1.165 41.962 40.800 -0.004 0.000 1.331 11 D HN -0.115 8.233 8.370 -0.037 0.000 0.490 12 L N 0.482 121.691 121.223 -0.023 0.000 2.588 12 L HA 0.334 4.675 4.340 0.001 0.000 0.256 12 L C -2.222 174.626 176.870 -0.036 0.000 1.083 12 L CA 1.049 55.884 54.840 -0.008 0.000 0.909 12 L CB 1.157 43.233 42.059 0.029 0.000 1.121 12 L HN -0.534 7.668 8.230 -0.047 0.000 0.470 13 V N 6.834 126.729 119.914 -0.031 0.000 2.666 13 V HA 0.131 4.223 4.120 -0.048 0.000 0.269 13 V C -0.991 175.090 176.094 -0.021 0.000 0.926 13 V CA 0.100 62.375 62.300 -0.042 0.000 1.035 13 V CB 0.592 32.376 31.823 -0.065 0.000 1.099 13 V HN 0.331 8.509 8.190 -0.019 0.000 0.519 14 L N 2.454 123.674 121.223 -0.004 0.000 3.425 14 L HA -0.211 4.137 4.340 0.013 0.000 0.686 14 L C 0.269 177.140 176.870 0.002 0.000 1.147 14 L CA 0.354 55.196 54.840 0.004 0.000 1.187 14 L CB -0.727 41.333 42.059 0.000 0.000 1.670 14 L HN -0.005 8.227 8.230 0.004 0.000 0.874 15 D N 1.511 121.914 120.400 0.006 0.000 2.178 15 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 15 D C 0.181 176.484 176.300 0.006 0.000 0.980 15 D CA 2.083 56.086 54.000 0.004 0.000 0.842 15 D CB 0.147 40.951 40.800 0.007 0.000 0.948 15 D HN 0.466 8.842 8.370 0.010 0.000 0.472 16 N N -5.073 113.633 118.700 0.009 0.000 2.679 16 N HA -0.005 4.740 4.740 0.008 0.000 0.240 16 N C -1.553 173.966 175.510 0.015 0.000 1.537 16 N CA -0.191 52.865 53.050 0.011 0.000 0.793 16 N CB -0.518 37.976 38.487 0.011 0.000 1.391 16 N HN -0.593 7.772 8.380 0.012 0.023 0.524 17 K N -2.435 117.975 120.400 0.016 0.000 3.150 17 K HA -0.396 3.937 4.320 0.021 0.000 0.267 17 K C -0.303 176.315 176.600 0.029 0.000 1.028 17 K CA 0.394 56.694 56.287 0.022 0.000 0.753 17 K CB -1.467 31.047 32.500 0.024 0.000 1.288 17 K HN 0.319 8.576 8.250 0.012 0.000 0.473 18 A N -0.468 122.368 122.820 0.027 0.000 1.829 18 A HA -0.214 4.125 4.320 0.032 0.000 0.216 18 A C 1.253 178.865 177.584 0.046 0.000 1.207 18 A CA 2.861 54.918 52.037 0.033 0.000 0.622 18 A CB -0.132 18.887 19.000 0.031 0.000 0.846 18 A HN 0.003 8.166 8.150 0.022 0.000 0.447 19 A N -1.652 121.196 122.820 0.046 0.000 2.015 19 A HA -0.092 4.272 4.320 0.073 0.000 0.219 19 A C 2.111 179.749 177.584 0.091 0.000 1.163 19 A CA 2.515 54.589 52.037 0.061 0.000 0.646 19 A CB -1.063 17.957 19.000 0.033 0.000 0.806 19 A HN 0.181 8.352 8.150 0.035 0.000 0.448 20 L N -3.677 117.589 121.223 0.071 0.000 2.129 20 L HA -0.238 4.173 4.340 0.120 0.000 0.212 20 L C 1.559 178.493 176.870 0.106 0.000 1.087 20 L CA 3.135 58.031 54.840 0.093 0.000 0.757 20 L CB -1.074 41.020 42.059 0.058 0.000 0.896 20 L HN -0.012 8.219 8.230 0.048 0.028 0.434 21 R N -2.699 117.849 120.500 0.079 0.000 2.206 21 R HA -0.023 4.350 4.340 0.056 0.000 0.198 21 R C 1.793 178.134 176.300 0.068 0.000 0.986 21 R CA 1.795 57.932 56.100 0.061 0.000 1.029 21 R CB 0.712 31.037 30.300 0.042 0.000 0.966 21 R HN -0.713 7.572 8.270 0.068 0.026 0.487 22 D N 0.285 120.737 120.400 0.087 0.000 2.183 22 D HA -0.210 4.471 4.640 0.068 0.000 0.203 22 D C 1.415 177.796 176.300 0.134 0.000 0.969 22 D CA 3.341 57.396 54.000 0.092 0.000 0.842 22 D CB 0.099 40.952 40.800 0.088 0.000 0.957 22 D HN -0.530 7.797 8.370 0.087 0.095 0.484 23 Y N 0.397 120.701 120.300 0.006 0.000 2.274 23 Y HA -0.333 4.198 4.550 -0.032 0.000 0.290 23 Y C 1.436 177.337 175.900 0.001 0.000 1.145 23 Y CA 3.129 61.221 58.100 -0.014 0.000 1.203 23 Y CB 0.080 38.526 38.460 -0.023 0.000 0.984 23 Y HN 0.496 8.785 8.280 0.235 0.131 0.533 24 L N -2.843 118.343 121.223 -0.062 0.000 2.270 24 L HA -0.164 4.015 4.340 -0.269 0.000 0.210 24 L C 1.687 178.517 176.870 -0.066 0.000 1.104 24 L CA 1.707 56.469 54.840 -0.131 0.000 0.804 24 L CB -0.068 41.960 42.059 -0.051 0.000 0.937 24 L HN -0.402 7.736 8.230 0.058 0.128 0.450 25 R N -2.140 118.354 120.500 -0.009 0.000 2.161 25 R HA -0.140 4.201 4.340 0.001 0.000 0.213 25 R C 1.587 177.899 176.300 0.019 0.000 1.055 25 R CA 2.370 58.475 56.100 0.009 0.000 0.996 25 R CB 0.147 30.462 30.300 0.026 0.000 0.901 25 R HN -0.626 7.503 8.270 0.017 0.151 0.456 26 Q N -3.409 116.413 119.800 0.037 0.000 2.352 26 Q HA 0.098 4.483 4.340 0.074 0.000 0.212 26 Q C 0.857 176.890 176.000 0.054 0.000 0.888 26 Q CA -0.325 55.536 55.803 0.095 0.000 0.934 26 Q CB 0.446 29.315 28.738 0.217 0.000 1.093 26 Q HN -0.013 8.062 8.270 0.032 0.215 0.523 27 I N 0.202 120.717 120.570 -0.092 0.000 2.151 27 I HA -0.473 3.525 4.170 -0.287 0.000 0.243 27 I C 0.807 176.914 176.117 -0.016 0.000 1.080 27 I CA 3.268 64.465 61.300 -0.171 0.000 1.339 27 I CB 0.216 38.066 38.000 -0.250 0.000 1.039 27 I HN -0.385 7.647 8.210 -0.117 0.107 0.409 28 N N -2.389 116.330 118.700 0.032 0.000 2.416 28 N HA -0.208 4.642 4.740 0.183 0.000 0.177 28 N C 0.570 176.110 175.510 0.050 0.000 1.036 28 N CA 2.285 55.388 53.050 0.087 0.000 0.901 28 N CB 0.286 38.809 38.487 0.060 0.000 0.976 28 N HN -0.033 8.344 8.380 0.002 0.004 0.444 29 E N -2.215 117.995 120.200 0.016 0.000 2.335 29 E HA -0.061 4.276 4.350 -0.022 0.000 0.191 29 E C -0.961 175.580 176.600 -0.099 0.000 1.077 29 E CA 0.225 56.611 56.400 -0.024 0.000 1.010 29 E CB -1.417 28.270 29.700 -0.023 0.000 1.141 29 E HN -0.046 8.186 8.360 0.023 0.141 0.452 30 Y N -2.151 118.000 120.300 -0.249 0.000 2.572 30 Y HA -0.058 4.344 4.550 -0.247 0.000 0.274 30 Y C 0.178 175.832 175.900 -0.410 0.000 1.135 30 Y CA 1.751 59.605 58.100 -0.411 0.000 1.230 30 Y CB 2.872 40.925 38.460 -0.678 0.000 1.293 30 Y HN -0.667 7.454 8.280 -0.058 0.123 0.501 31 F N -2.528 117.520 119.950 0.164 0.000 2.731 31 F HA 0.111 4.701 4.527 0.106 0.000 0.298 31 F C 0.814 176.645 175.800 0.052 0.000 1.106 31 F CA -0.506 57.552 58.000 0.097 0.000 1.329 31 F CB -0.410 38.635 39.000 0.075 0.000 1.100 31 F HN -0.739 7.494 8.300 -0.112 0.000 0.592 32 A N 0.790 123.704 122.820 0.156 0.000 1.940 32 A HA -0.313 4.075 4.320 0.114 0.000 0.219 32 A C 0.679 178.303 177.584 0.066 0.000 1.176 32 A CA 3.368 55.462 52.037 0.095 0.000 0.631 32 A CB -0.863 18.166 19.000 0.049 0.000 0.814 32 A HN -0.527 7.644 8.150 0.105 0.041 0.446 33 I N -3.929 116.665 120.570 0.040 0.000 2.834 33 I HA -0.229 3.956 4.170 0.024 0.000 0.239 33 I C 1.464 177.611 176.117 0.049 0.000 1.073 33 I CA 1.549 62.863 61.300 0.023 0.000 1.459 33 I CB 0.314 38.300 38.000 -0.023 0.000 1.288 33 I HN -0.807 7.402 8.210 0.023 0.014 0.455 34 I N -0.069 120.537 120.570 0.060 0.000 2.530 34 I HA -0.250 3.957 4.170 0.062 0.000 0.257 34 I C 0.648 176.841 176.117 0.127 0.000 1.179 34 I CA 1.484 62.838 61.300 0.090 0.000 1.440 34 I CB 0.275 38.344 38.000 0.115 0.000 1.087 34 I HN -0.076 8.154 8.210 0.033 0.000 0.440 35 G N -1.056 107.842 108.800 0.164 0.000 2.618 35 G HA2 0.049 4.084 3.960 0.125 0.000 0.222 35 G HA3 0.049 4.240 3.960 0.197 -0.113 0.222 35 G C -1.162 173.791 174.900 0.089 0.000 1.520 35 G CA -0.302 44.887 45.100 0.148 0.000 0.930 35 G HN -0.601 7.653 8.290 0.172 0.139 0.547 36 R N -1.272 119.282 120.500 0.091 0.000 1.113 36 R HA -0.222 4.163 4.340 0.074 0.000 0.421 36 R C -2.519 173.815 176.300 0.057 0.000 1.359 36 R CA -0.282 55.860 56.100 0.071 0.000 1.299 36 R CB 0.498 30.834 30.300 0.061 0.000 3.643 36 R HN -0.387 7.953 8.270 0.116 0.000 0.496 37 P HA -0.028 4.401 4.420 0.014 0.000 0.271 37 P C -1.077 176.265 177.300 0.070 0.000 1.380 37 P CA -0.349 62.791 63.100 0.066 0.000 0.992 37 P CB -0.266 31.521 31.700 0.144 0.000 1.230 38 R N 4.174 124.674 120.500 -0.001 0.000 2.630 38 R HA -0.147 4.220 4.340 0.045 0.000 0.286 38 R C -1.241 175.037 176.300 -0.037 0.000 1.391 38 R CA 0.529 56.628 56.100 -0.001 0.000 1.027 38 R CB -0.591 29.690 30.300 -0.031 0.000 1.099 38 R HN -0.083 8.173 8.270 -0.023 0.000 0.525 39 F N 0.000 119.953 119.950 0.005 0.000 2.286 39 F HA 0.000 4.528 4.527 0.002 0.000 0.279 39 F CA 0.000 58.002 58.000 0.003 0.000 1.383 39 F CB 0.000 39.002 39.000 0.003 0.000 1.145 39 F HN 0.000 8.422 8.300 0.220 0.010 0.574