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 2k6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE LLGDFFRKSK EKIGKEFKRI VQRIKDFLRN LVPRTES 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 L HA 0.000 4.374 4.340 0.056 0.000 0.249 1 L C 0.000 176.914 176.870 0.074 0.000 1.165 1 L CA 0.000 54.871 54.840 0.051 0.000 0.813 1 L CB 0.000 42.090 42.059 0.052 0.000 0.961 2 L N 2.189 123.441 121.223 0.048 0.000 2.072 2 L HA -0.014 4.298 4.340 -0.046 0.000 0.205 2 L C 1.530 178.500 176.870 0.166 0.000 1.079 2 L CA 2.838 57.691 54.840 0.021 0.000 0.752 2 L CB -0.814 41.233 42.059 -0.020 0.000 0.906 2 L HN -0.017 8.236 8.230 0.038 0.000 0.436 3 G N -2.729 106.197 108.800 0.210 0.000 2.442 3 G HA2 -0.330 3.896 3.960 0.442 0.000 0.219 3 G HA3 -0.330 3.742 3.960 0.187 0.000 0.219 3 G C 1.256 176.295 174.900 0.232 0.000 1.141 3 G CA 2.230 47.494 45.100 0.274 0.000 0.763 3 G HN 0.216 8.595 8.290 0.147 0.000 0.554 4 D N 0.470 120.965 120.400 0.157 0.000 2.224 4 D HA -0.097 4.598 4.640 0.092 0.000 0.205 4 D C 1.796 178.160 176.300 0.105 0.000 0.965 4 D CA 1.960 56.026 54.000 0.110 0.000 0.852 4 D CB -0.110 40.736 40.800 0.076 0.000 0.947 4 D HN 0.235 8.585 8.370 0.137 0.102 0.494 5 F N 1.684 121.616 119.950 -0.030 0.000 2.084 5 F HA -0.360 4.120 4.527 -0.078 0.000 0.296 5 F C 1.318 177.067 175.800 -0.085 0.000 1.111 5 F CA 3.317 61.249 58.000 -0.112 0.000 1.224 5 F CB 0.166 39.015 39.000 -0.252 0.000 0.991 5 F HN -0.974 7.313 8.300 0.244 0.159 0.471 6 F N -1.242 118.861 119.950 0.255 0.000 2.120 6 F HA -0.468 4.177 4.527 0.197 0.000 0.300 6 F C 2.442 178.233 175.800 -0.014 0.000 1.095 6 F CA 4.559 62.640 58.000 0.135 0.000 1.249 6 F CB -0.601 38.470 39.000 0.118 0.000 0.995 6 F HN 0.249 8.716 8.300 0.279 0.000 0.480 7 R N -2.627 117.978 120.500 0.174 0.000 2.092 7 R HA -0.338 4.043 4.340 0.067 0.000 0.231 7 R C 2.209 178.490 176.300 -0.032 0.000 1.119 7 R CA 2.643 58.780 56.100 0.061 0.000 0.970 7 R CB -0.665 29.666 30.300 0.051 0.000 0.864 7 R HN -0.593 7.802 8.270 0.215 0.004 0.440 8 K N 0.511 120.839 120.400 -0.120 0.000 2.031 8 K HA -0.219 4.023 4.320 -0.129 0.000 0.205 8 K C 2.468 178.907 176.600 -0.269 0.000 1.049 8 K CA 3.085 59.249 56.287 -0.205 0.000 0.939 8 K CB -0.081 32.247 32.500 -0.286 0.000 0.717 8 K HN -0.269 7.805 8.250 -0.114 0.108 0.438 9 S N -0.514 114.924 115.700 -0.437 0.000 2.399 9 S HA -0.308 3.952 4.470 -0.349 0.000 0.231 9 S C 1.296 175.829 174.600 -0.112 0.000 1.022 9 S CA 2.786 60.776 58.200 -0.349 0.000 0.983 9 S CB -0.301 62.652 63.200 -0.412 0.000 0.803 9 S HN 0.501 8.339 8.310 -0.583 0.122 0.480 10 K N 0.950 121.322 120.400 -0.045 0.000 2.001 10 K HA -0.410 3.919 4.320 0.015 0.000 0.214 10 K C 1.877 178.459 176.600 -0.030 0.000 1.050 10 K CA 3.613 59.897 56.287 -0.005 0.000 0.934 10 K CB -0.152 32.358 32.500 0.016 0.000 0.718 10 K HN -0.073 8.029 8.250 -0.044 0.121 0.443 11 E N -2.304 117.873 120.200 -0.039 0.000 2.208 11 E HA -0.224 4.114 4.350 -0.020 0.000 0.193 11 E C 2.299 178.884 176.600 -0.025 0.000 0.988 11 E CA 2.533 58.915 56.400 -0.029 0.000 0.828 11 E CB -0.528 29.155 29.700 -0.029 0.000 0.763 11 E HN -0.664 7.668 8.360 -0.048 0.000 0.478 12 K N -1.076 119.296 120.400 -0.048 0.000 2.152 12 K HA -0.276 4.026 4.320 -0.029 0.000 0.206 12 K C 2.554 179.157 176.600 0.006 0.000 1.048 12 K CA 3.101 59.366 56.287 -0.036 0.000 0.933 12 K CB -0.277 32.177 32.500 -0.076 0.000 0.721 12 K HN -0.630 7.465 8.250 -0.076 0.110 0.447 13 I N -3.195 117.383 120.570 0.012 0.000 2.193 13 I HA -0.027 4.402 4.170 0.097 -0.201 0.240 13 I C 1.650 177.834 176.117 0.112 0.000 1.084 13 I CA 3.138 64.476 61.300 0.062 0.000 1.365 13 I CB -0.256 37.746 38.000 0.003 0.000 1.064 13 I HN -0.532 7.652 8.210 -0.013 0.018 0.410 14 G N -0.524 108.307 108.800 0.051 0.000 2.507 14 G HA2 -0.491 3.535 3.960 0.110 0.000 0.221 14 G HA3 -0.491 3.491 3.960 0.037 0.000 0.221 14 G C 1.288 176.250 174.900 0.102 0.000 1.119 14 G CA 2.285 47.432 45.100 0.078 0.000 0.751 14 G HN -0.330 7.964 8.290 0.006 0.000 0.574 15 K N 2.014 122.455 120.400 0.068 0.000 2.007 15 K HA -0.183 4.165 4.320 0.046 0.000 0.206 15 K C 1.915 178.552 176.600 0.062 0.000 1.047 15 K CA 2.994 59.312 56.287 0.051 0.000 0.937 15 K CB 0.033 32.548 32.500 0.025 0.000 0.718 15 K HN -0.530 7.725 8.250 0.050 0.024 0.438 16 E N -0.737 119.508 120.200 0.076 0.000 2.112 16 E HA -0.231 4.138 4.350 0.032 0.000 0.190 16 E C 2.163 178.813 176.600 0.083 0.000 0.979 16 E CA 2.452 58.890 56.400 0.063 0.000 0.814 16 E CB -0.347 29.388 29.700 0.058 0.000 0.762 16 E HN -0.663 7.744 8.360 0.078 0.000 0.460 17 F N 1.959 121.907 119.950 -0.003 0.000 2.161 17 F HA -0.394 4.132 4.527 -0.001 0.000 0.300 17 F C 1.537 177.338 175.800 0.001 0.000 1.089 17 F CA 3.997 61.997 58.000 -0.000 0.000 1.282 17 F CB 0.257 39.259 39.000 0.003 0.000 1.010 17 F HN 1.060 9.393 8.300 0.280 0.136 0.485 18 K N -1.241 119.240 120.400 0.136 0.000 2.025 18 K HA -0.354 4.006 4.320 0.067 0.000 0.207 18 K C 2.307 178.889 176.600 -0.030 0.000 1.049 18 K CA 3.194 59.514 56.287 0.055 0.000 0.933 18 K CB -0.377 32.167 32.500 0.074 0.000 0.714 18 K HN -0.604 7.751 8.250 0.192 0.010 0.438 19 R N -1.311 119.176 120.500 -0.022 0.000 2.120 19 R HA -0.286 4.038 4.340 -0.027 0.000 0.234 19 R C 2.822 179.074 176.300 -0.081 0.000 1.123 19 R CA 3.130 59.208 56.100 -0.037 0.000 0.975 19 R CB -0.156 30.132 30.300 -0.020 0.000 0.866 19 R HN -0.732 7.542 8.270 0.007 0.000 0.446 20 I N 1.041 121.528 120.570 -0.139 0.000 2.163 20 I HA -0.452 3.633 4.170 -0.142 0.000 0.240 20 I C 1.638 177.614 176.117 -0.235 0.000 1.081 20 I CA 4.334 65.513 61.300 -0.203 0.000 1.353 20 I CB -0.064 37.760 38.000 -0.294 0.000 1.054 20 I HN 0.367 8.292 8.210 -0.130 0.207 0.407 21 V N -0.142 119.572 119.914 -0.334 0.000 2.380 21 V HA -0.549 3.411 4.120 -0.266 0.000 0.251 21 V C 2.551 178.577 176.094 -0.114 0.000 1.063 21 V CA 4.535 66.683 62.300 -0.253 0.000 1.055 21 V CB -0.956 30.723 31.823 -0.240 0.000 0.657 21 V HN 0.176 8.107 8.190 -0.433 0.000 0.455 22 Q N -0.919 118.830 119.800 -0.085 0.000 2.083 22 Q HA -0.255 4.069 4.340 -0.027 0.000 0.198 22 Q C 2.230 178.213 176.000 -0.027 0.000 0.969 22 Q CA 2.828 58.607 55.803 -0.039 0.000 0.838 22 Q CB -0.248 28.474 28.738 -0.027 0.000 0.900 22 Q HN -0.232 7.963 8.270 -0.101 0.014 0.436 23 R N -0.271 120.205 120.500 -0.040 0.000 2.066 23 R HA -0.273 4.067 4.340 0.001 0.000 0.232 23 R C 2.631 178.937 176.300 0.010 0.000 1.131 23 R CA 3.263 59.352 56.100 -0.018 0.000 0.955 23 R CB -0.101 30.176 30.300 -0.040 0.000 0.851 23 R HN -0.268 7.781 8.270 -0.064 0.182 0.432 24 I N -0.018 120.537 120.570 -0.025 0.000 2.264 24 I HA -0.494 3.707 4.170 0.050 0.000 0.248 24 I C 1.159 177.329 176.117 0.088 0.000 1.111 24 I CA 3.035 64.348 61.300 0.022 0.000 1.382 24 I CB -0.573 37.398 38.000 -0.049 0.000 1.060 24 I HN 0.624 8.679 8.210 -0.074 0.111 0.418 25 K N -0.972 119.448 120.400 0.033 0.000 2.103 25 K HA -0.410 3.931 4.320 0.035 0.000 0.207 25 K C 2.272 178.900 176.600 0.047 0.000 1.048 25 K CA 3.463 59.770 56.287 0.033 0.000 0.930 25 K CB -0.583 31.922 32.500 0.009 0.000 0.716 25 K HN -0.506 7.731 8.250 -0.003 0.011 0.444 26 D N -1.291 119.145 120.400 0.060 0.000 2.149 26 D HA -0.216 4.440 4.640 0.027 0.000 0.201 26 D C 1.708 178.060 176.300 0.086 0.000 0.972 26 D CA 3.091 57.125 54.000 0.056 0.000 0.835 26 D CB 0.085 40.917 40.800 0.053 0.000 0.966 26 D HN -0.577 7.699 8.370 0.054 0.127 0.476 27 F N 1.354 121.290 119.950 -0.023 0.000 2.065 27 F HA -0.435 4.082 4.527 -0.017 0.000 0.298 27 F C 1.398 177.189 175.800 -0.016 0.000 1.112 27 F CA 3.408 61.396 58.000 -0.020 0.000 1.212 27 F CB 0.123 39.109 39.000 -0.024 0.000 0.975 27 F HN -0.620 7.731 8.300 0.253 0.101 0.476 28 L N -3.678 117.531 121.223 -0.023 0.000 2.129 28 L HA -0.473 3.742 4.340 -0.210 0.000 0.212 28 L C 2.114 178.892 176.870 -0.153 0.000 1.087 28 L CA 3.797 58.566 54.840 -0.118 0.000 0.757 28 L CB -0.761 41.296 42.059 -0.003 0.000 0.896 28 L HN -0.373 7.955 8.230 0.163 0.000 0.434 29 R N -1.314 119.125 120.500 -0.102 0.000 2.075 29 R HA -0.261 4.036 4.340 -0.072 0.000 0.232 29 R C 1.456 177.681 176.300 -0.124 0.000 1.126 29 R CA 2.518 58.567 56.100 -0.085 0.000 0.963 29 R CB -0.210 30.064 30.300 -0.043 0.000 0.858 29 R HN -0.583 7.512 8.270 -0.057 0.141 0.435 30 N N -3.079 115.517 118.700 -0.172 0.000 2.383 30 N HA -0.102 4.564 4.740 -0.123 0.000 0.192 30 N C 0.265 175.595 175.510 -0.300 0.000 1.141 30 N CA 1.096 54.038 53.050 -0.182 0.000 0.851 30 N CB 0.544 38.958 38.487 -0.123 0.000 0.976 30 N HN -0.398 7.792 8.380 -0.174 0.087 0.465 31 L N -0.433 120.544 121.223 -0.411 0.000 2.116 31 L HA 0.028 4.052 4.340 -0.528 0.000 0.200 31 L C 0.161 176.894 176.870 -0.228 0.000 1.084 31 L CA 1.389 55.955 54.840 -0.457 0.000 0.766 31 L CB 1.155 42.877 42.059 -0.562 0.000 0.930 31 L HN -0.472 7.322 8.230 -0.364 0.217 0.453 32 V N -3.040 116.774 119.914 -0.167 0.000 2.599 32 V HA 0.036 4.103 4.120 -0.089 0.000 0.300 32 V C -1.131 174.913 176.094 -0.084 0.000 1.034 32 V CA -1.452 60.788 62.300 -0.101 0.000 1.115 32 V CB 0.352 32.129 31.823 -0.075 0.000 0.934 32 V HN -0.640 7.444 8.190 -0.178 0.000 0.485 33 P HA -0.014 4.373 4.420 -0.055 0.000 0.220 33 P C -0.386 176.890 177.300 -0.040 0.000 1.152 33 P CA 1.106 64.176 63.100 -0.050 0.000 0.812 33 P CB 0.424 32.101 31.700 -0.039 0.000 0.792 34 R N -1.148 119.330 120.500 -0.037 0.000 2.510 34 R HA 0.267 4.590 4.340 -0.029 0.000 0.294 34 R C -0.672 175.611 176.300 -0.029 0.000 1.056 34 R CA -0.530 55.552 56.100 -0.029 0.000 0.918 34 R CB 1.693 31.979 30.300 -0.022 0.000 1.187 34 R HN -0.583 7.644 8.270 -0.039 0.019 0.437 35 T N 0.826 115.364 114.554 -0.028 0.000 2.885 35 T HA -0.097 4.237 4.350 -0.028 0.000 0.356 35 T C 0.362 175.050 174.700 -0.019 0.000 1.137 35 T CA -0.417 61.668 62.100 -0.025 0.000 1.014 35 T CB 1.077 69.931 68.868 -0.024 0.000 1.410 35 T HN 0.053 8.277 8.240 -0.027 0.000 0.532 36 E N 0.126 120.317 120.200 -0.016 0.000 2.344 36 E HA -0.046 4.297 4.350 -0.012 0.000 0.270 36 E C 0.040 176.633 176.600 -0.011 0.000 1.021 36 E CA 0.283 56.676 56.400 -0.012 0.000 0.887 36 E CB 0.199 29.893 29.700 -0.010 0.000 0.997 36 E HN 0.118 8.469 8.360 -0.016 0.000 0.429 37 S N 0.000 115.694 115.700 -0.009 0.000 2.498 37 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 37 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 37 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 37 S HN 0.000 8.304 8.310 -0.009 0.000 0.517