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 2eik_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.584 177.584 -0.001 0.000 1.274 6 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 6 A CB 0.000 19.001 19.000 0.002 0.000 0.831 7 P HA 0.370 nan 4.420 nan 0.000 0.267 7 P C -0.635 176.650 177.300 -0.024 0.000 1.209 7 P CA 0.252 63.338 63.100 -0.023 0.000 0.763 7 P CB 0.668 32.336 31.700 -0.054 0.000 0.816 8 D N 1.578 121.977 120.400 -0.003 0.000 2.440 8 D HA -0.031 4.609 4.640 -0.000 0.000 0.269 8 D C 1.014 177.298 176.300 -0.027 0.000 1.249 8 D CA -0.647 53.354 54.000 0.001 0.000 1.055 8 D CB -0.074 40.737 40.800 0.018 0.000 1.104 8 D HN 0.282 nan 8.370 nan 0.000 0.561 9 F N 0.114 119.946 119.950 -0.196 0.000 2.126 9 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 9 F C 2.295 178.051 175.800 -0.074 0.000 1.096 9 F CA 1.758 59.697 58.000 -0.103 0.000 1.255 9 F CB -0.087 38.786 39.000 -0.212 0.000 0.997 9 F HN 0.263 nan 8.300 nan 0.000 0.479 10 H N -0.253 118.992 119.070 0.292 0.000 2.353 10 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 10 H C 1.858 177.191 175.328 0.009 0.000 1.090 10 H CA 1.525 57.678 56.048 0.176 0.000 1.327 10 H CB -0.870 28.995 29.762 0.171 0.000 1.383 10 H HN 0.327 nan 8.280 nan 0.000 0.508 11 D N 1.247 121.678 120.400 0.052 0.000 2.097 11 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 11 D C 2.097 178.299 176.300 -0.163 0.000 0.989 11 D CA 0.990 54.970 54.000 -0.033 0.000 0.827 11 D CB 0.026 40.806 40.800 -0.033 0.000 0.966 11 D HN 0.402 nan 8.370 nan 0.000 0.456 12 K N -0.392 119.813 120.400 -0.326 0.000 2.031 12 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 12 K C 1.604 177.734 176.600 -0.782 0.000 1.049 12 K CA 1.019 56.914 56.287 -0.654 0.000 0.939 12 K CB -0.059 31.814 32.500 -1.045 0.000 0.717 12 K HN 0.257 nan 8.250 nan 0.000 0.438 13 Y N -0.633 119.443 120.300 -0.373 0.000 2.445 13 Y HA 0.251 4.801 4.550 0.000 0.000 0.247 13 Y C 2.081 177.881 175.900 -0.165 0.000 1.129 13 Y CA -0.252 57.638 58.100 -0.351 0.000 1.251 13 Y CB -0.145 37.919 38.460 -0.661 0.000 1.176 13 Y HN 0.061 nan 8.280 nan 0.000 0.522 14 G N 1.439 110.264 108.800 0.041 0.000 2.529 14 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 14 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 14 G C 1.632 176.586 174.900 0.090 0.000 1.177 14 G CA 1.600 46.777 45.100 0.129 0.000 0.773 14 G HN 0.321 nan 8.290 nan 0.000 0.573 15 N N 1.244 119.971 118.700 0.045 0.000 2.166 15 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 15 N C 2.501 178.040 175.510 0.048 0.000 1.019 15 N CA 1.330 54.402 53.050 0.037 0.000 0.856 15 N CB -0.379 38.115 38.487 0.012 0.000 0.993 15 N HN 0.372 nan 8.380 nan 0.000 0.426 16 A N 1.044 123.897 122.820 0.054 0.000 1.872 16 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 16 A C 2.578 180.209 177.584 0.079 0.000 1.187 16 A CA 0.984 53.059 52.037 0.063 0.000 0.614 16 A CB -0.756 18.289 19.000 0.075 0.000 0.826 16 A HN 0.071 nan 8.150 nan 0.000 0.442 17 V N 0.029 120.005 119.914 0.104 0.000 2.252 17 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 17 V C 2.515 178.674 176.094 0.108 0.000 1.056 17 V CA 2.130 64.502 62.300 0.121 0.000 1.022 17 V CB -0.912 31.021 31.823 0.183 0.000 0.641 17 V HN 0.590 nan 8.190 nan 0.000 0.445 18 L N 0.750 122.032 121.223 0.099 0.000 1.989 18 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 18 L C 2.431 179.346 176.870 0.075 0.000 1.071 18 L CA 2.546 57.435 54.840 0.082 0.000 0.749 18 L CB -1.133 40.965 42.059 0.066 0.000 0.890 18 L HN 0.238 nan 8.230 nan 0.000 0.431 19 A N -1.013 121.848 122.820 0.067 0.000 1.855 19 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 19 A C 2.368 179.999 177.584 0.079 0.000 1.191 19 A CA 2.184 54.258 52.037 0.063 0.000 0.613 19 A CB -1.111 17.919 19.000 0.050 0.000 0.829 19 A HN 0.640 nan 8.150 nan 0.000 0.442 20 S N -0.350 115.399 115.700 0.082 0.000 2.428 20 S HA 0.060 4.530 4.470 -0.000 0.000 0.230 20 S C 1.977 176.668 174.600 0.152 0.000 1.014 20 S CA 0.966 59.225 58.200 0.098 0.000 0.957 20 S CB -0.899 62.340 63.200 0.064 0.000 0.784 20 S HN 0.676 nan 8.310 nan 0.000 0.499 21 G N 1.883 110.769 108.800 0.144 0.000 2.421 21 G HA2 0.045 4.005 3.960 -0.000 0.000 0.216 21 G HA3 0.045 4.005 3.960 -0.000 0.000 0.216 21 G C 1.643 176.662 174.900 0.199 0.000 1.171 21 G CA 0.746 45.962 45.100 0.194 0.000 0.775 21 G HN 0.698 nan 8.290 nan 0.000 0.543 22 A N 0.038 122.936 122.820 0.130 0.000 1.930 22 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 22 A C 2.516 180.161 177.584 0.101 0.000 1.175 22 A CA 2.396 54.489 52.037 0.093 0.000 0.627 22 A CB -0.848 18.189 19.000 0.061 0.000 0.815 22 A HN 0.297 nan 8.150 nan 0.000 0.443 23 T N -0.747 113.881 114.554 0.123 0.000 2.737 23 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 23 T C 1.618 176.419 174.700 0.168 0.000 1.038 23 T CA 1.535 63.709 62.100 0.122 0.000 1.144 23 T CB -0.390 68.546 68.868 0.113 0.000 0.866 23 T HN 0.492 nan 8.240 nan 0.000 0.434 24 F N 1.424 121.414 119.950 0.068 0.000 2.095 24 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 24 F C 2.626 178.502 175.800 0.127 0.000 1.104 24 F CA 0.754 58.801 58.000 0.078 0.000 1.232 24 F CB -1.166 37.875 39.000 0.068 0.000 0.987 24 F HN 0.241 nan 8.300 nan 0.000 0.475 25 C N -0.039 119.216 119.300 -0.076 0.000 2.413 25 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 25 C C 2.795 177.818 174.990 0.055 0.000 1.228 25 C CA 1.669 60.644 59.018 -0.073 0.000 1.731 25 C CB -1.339 26.430 27.740 0.048 0.000 2.042 25 C HN 0.400 nan 8.230 nan 0.000 0.468 26 V N 1.565 121.505 119.914 0.043 0.000 2.343 26 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 26 V C 2.848 178.993 176.094 0.084 0.000 1.051 26 V CA 2.158 64.496 62.300 0.063 0.000 1.036 26 V CB -1.409 30.438 31.823 0.039 0.000 0.654 26 V HN 0.705 nan 8.190 nan 0.000 0.451 27 A N -0.250 122.602 122.820 0.052 0.000 1.845 27 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 27 A C 2.478 180.097 177.584 0.058 0.000 1.195 27 A CA 2.179 54.252 52.037 0.061 0.000 0.616 27 A CB -0.946 18.096 19.000 0.070 0.000 0.832 27 A HN 0.333 nan 8.150 nan 0.000 0.443 28 V N -1.688 118.184 119.914 -0.070 0.000 2.515 28 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 28 V C 2.107 178.175 176.094 -0.044 0.000 1.058 28 V CA 2.040 64.273 62.300 -0.112 0.000 1.064 28 V CB -0.613 30.966 31.823 -0.407 0.000 0.675 28 V HN 0.734 nan 8.190 nan 0.000 0.461 29 W N -0.606 120.653 121.300 -0.068 0.000 2.418 29 W HA -0.025 4.635 4.660 -0.000 0.000 0.292 29 W C 2.461 178.998 176.519 0.030 0.000 1.213 29 W CA 1.712 59.050 57.345 -0.011 0.000 1.283 29 W CB -0.595 28.841 29.460 -0.039 0.000 1.119 29 W HN 0.030 nan 8.180 nan 0.000 0.542 30 V N -0.324 119.731 119.914 0.235 0.000 2.343 30 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 30 V C 1.839 178.015 176.094 0.137 0.000 1.051 30 V CA 2.038 64.429 62.300 0.152 0.000 1.036 30 V CB -1.134 30.756 31.823 0.112 0.000 0.654 30 V HN 0.277 nan 8.190 nan 0.000 0.451 31 Y N 0.048 120.372 120.300 0.040 0.000 2.114 31 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 31 Y C 2.628 178.544 175.900 0.026 0.000 1.143 31 Y CA 2.488 60.601 58.100 0.022 0.000 1.135 31 Y CB -0.180 38.277 38.460 -0.005 0.000 0.980 31 Y HN 0.164 nan 8.280 nan 0.000 0.499 32 M N 0.141 119.729 119.600 -0.020 0.000 2.149 32 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 32 M C 2.092 178.389 176.300 -0.006 0.000 1.064 32 M CA 2.236 57.470 55.300 -0.109 0.000 1.102 32 M CB -0.472 32.044 32.600 -0.140 0.000 1.369 32 M HN 0.467 nan 8.290 nan 0.000 0.408 33 A N -0.580 122.329 122.820 0.148 0.000 2.066 33 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 33 A C 1.896 179.655 177.584 0.292 0.000 1.157 33 A CA 1.878 54.137 52.037 0.369 0.000 0.670 33 A CB -0.670 18.474 19.000 0.240 0.000 0.804 33 A HN 0.724 nan 8.150 nan 0.000 0.453 34 T N -5.854 108.740 114.554 0.067 0.000 2.975 34 T HA 0.150 4.500 4.350 -0.000 0.000 0.261 34 T C 1.164 175.820 174.700 -0.072 0.000 0.984 34 T CA 0.072 62.191 62.100 0.031 0.000 0.911 34 T CB 0.214 69.091 68.868 0.015 0.000 1.127 34 T HN 0.208 nan 8.240 nan 0.000 0.514 35 Q N 1.016 120.659 119.800 -0.263 0.000 2.217 35 Q HA 0.422 4.762 4.340 -0.000 0.000 0.217 35 Q C 1.452 177.248 176.000 -0.340 0.000 0.844 35 Q CA 0.190 55.786 55.803 -0.344 0.000 0.957 35 Q CB 0.886 29.288 28.738 -0.561 0.000 1.127 35 Q HN 0.854 nan 8.270 nan 0.000 0.503 36 I N -4.763 115.635 120.570 -0.287 0.000 3.936 36 I HA 0.510 4.680 4.170 -0.000 0.000 0.330 36 I C 0.732 176.779 176.117 -0.117 0.000 1.509 36 I CA 0.151 61.337 61.300 -0.190 0.000 1.126 36 I CB 0.540 38.422 38.000 -0.196 0.000 1.115 36 I HN 0.055 nan 8.210 nan 0.000 0.424 37 G N 2.329 111.072 108.800 -0.095 0.000 2.136 37 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 37 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 37 G C 0.043 174.869 174.900 -0.123 0.000 0.989 37 G CA -0.010 45.041 45.100 -0.081 0.000 0.682 37 G HN 0.477 nan 8.290 nan 0.000 0.522 38 I N 0.840 121.307 120.570 -0.172 0.000 2.533 38 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 38 I C 0.672 176.546 176.117 -0.404 0.000 1.109 38 I CA -0.171 60.916 61.300 -0.356 0.000 1.412 38 I CB 1.007 38.690 38.000 -0.528 0.000 1.396 38 I HN 0.155 nan 8.210 nan 0.000 0.543 39 E N 5.931 125.910 120.200 -0.368 0.000 2.044 39 E HA 0.111 4.461 4.350 -0.000 0.000 0.282 39 E C -0.241 176.177 176.600 -0.305 0.000 1.031 39 E CA -0.114 56.149 56.400 -0.228 0.000 0.824 39 E CB 0.434 30.061 29.700 -0.122 0.000 1.076 39 E HN 0.382 nan 8.360 nan 0.000 0.395 40 W N 3.129 124.424 121.300 -0.009 0.000 2.658 40 W HA 0.108 4.768 4.660 0.000 0.000 0.263 40 W C 0.480 176.996 176.519 -0.004 0.000 1.274 40 W CA 0.058 57.402 57.345 -0.003 0.000 1.343 40 W CB -0.010 29.450 29.460 -0.001 0.000 1.106 40 W HN 0.613 nan 8.180 nan 0.000 0.615 41 N N 0.687 119.490 118.700 0.172 0.000 2.641 41 N HA -0.143 4.597 4.740 -0.000 0.000 0.267 41 N C -2.124 173.452 175.510 0.110 0.000 1.087 41 N CA 0.494 53.605 53.050 0.101 0.000 0.731 41 N CB -0.600 37.916 38.487 0.050 0.000 0.886 41 N HN 0.029 nan 8.380 nan 0.000 0.547 42 P HA 0.159 nan 4.420 nan 0.000 0.275 42 P C -0.194 177.134 177.300 0.046 0.000 1.266 42 P CA -0.515 62.631 63.100 0.077 0.000 0.793 42 P CB 0.706 32.444 31.700 0.063 0.000 1.074 43 S N 0.182 115.899 115.700 0.030 0.000 2.549 43 S HA 0.104 4.574 4.470 -0.000 0.000 0.286 43 S C -1.492 173.119 174.600 0.017 0.000 1.314 43 S CA -0.928 57.284 58.200 0.019 0.000 1.062 43 S CB -0.331 62.876 63.200 0.011 0.000 0.865 43 S HN 0.222 nan 8.310 nan 0.000 0.498 44 P HA 0.020 nan 4.420 nan 0.000 0.223 44 P C -0.180 177.127 177.300 0.012 0.000 1.151 44 P CA 0.240 63.348 63.100 0.014 0.000 0.787 44 P CB 0.010 31.716 31.700 0.010 0.000 0.788 45 V N 0.731 120.650 119.914 0.009 0.000 2.506 45 V HA 0.072 4.192 4.120 -0.000 0.000 0.296 45 V C 1.814 177.913 176.094 0.007 0.000 1.004 45 V CA 1.864 64.168 62.300 0.007 0.000 1.150 45 V CB -0.945 30.881 31.823 0.005 0.000 0.911 45 V HN 0.575 nan 8.190 nan 0.000 0.476 46 G N 5.236 114.040 108.800 0.008 0.000 2.212 46 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.266 46 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.266 46 G C 0.855 175.759 174.900 0.008 0.000 0.978 46 G CA 0.950 46.054 45.100 0.007 0.000 0.632 46 G HN 0.940 nan 8.290 nan 0.000 0.537 47 R N -1.242 119.265 120.500 0.010 0.000 2.342 47 R HA 0.618 4.958 4.340 -0.000 0.000 0.204 47 R C 0.558 176.867 176.300 0.015 0.000 0.882 47 R CA 0.469 56.576 56.100 0.012 0.000 1.041 47 R CB 0.390 30.698 30.300 0.013 0.000 1.188 47 R HN 0.383 nan 8.270 nan 0.000 0.598 48 V N 1.997 121.921 119.914 0.017 0.000 2.483 48 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 48 V C -0.493 175.614 176.094 0.022 0.000 1.035 48 V CA -0.652 61.660 62.300 0.020 0.000 0.896 48 V CB 1.890 33.725 31.823 0.021 0.000 0.986 48 V HN 0.282 nan 8.190 nan 0.000 0.447 49 T N 6.441 121.009 114.554 0.024 0.000 2.747 49 T HA 0.342 4.692 4.350 -0.000 0.000 0.301 49 T C -2.283 172.438 174.700 0.035 0.000 0.952 49 T CA -0.843 61.273 62.100 0.026 0.000 0.983 49 T CB 0.709 69.591 68.868 0.023 0.000 0.930 49 T HN 0.478 nan 8.240 nan 0.000 0.494 50 P HA 0.163 nan 4.420 nan 0.000 0.262 50 P C -0.260 177.082 177.300 0.069 0.000 1.182 50 P CA -0.121 63.015 63.100 0.061 0.000 0.761 50 P CB 0.531 32.270 31.700 0.064 0.000 0.795 51 K N 2.315 122.770 120.400 0.092 0.000 2.259 51 K HA 0.207 4.527 4.320 -0.000 0.000 0.249 51 K C -0.270 176.408 176.600 0.129 0.000 0.942 51 K CA -0.744 55.595 56.287 0.087 0.000 0.816 51 K CB 1.160 33.704 32.500 0.072 0.000 1.155 51 K HN 0.309 nan 8.250 nan 0.000 0.428 52 E N 3.715 123.952 120.200 0.062 0.000 2.452 52 E HA -0.121 4.229 4.350 -0.000 0.000 0.261 52 E C 0.265 176.878 176.600 0.022 0.000 0.987 52 E CA 0.448 56.839 56.400 -0.015 0.000 0.926 52 E CB 0.294 29.947 29.700 -0.080 0.000 0.934 52 E HN 0.736 nan 8.360 nan 0.000 0.452 53 W N 3.752 125.053 121.300 0.002 0.000 3.097 53 W HA 0.161 4.821 4.660 -0.000 0.000 0.245 53 W C 0.778 177.298 176.519 0.001 0.000 1.120 53 W CA -0.432 56.914 57.345 0.001 0.000 1.468 53 W CB -0.128 29.332 29.460 0.002 0.000 0.851 53 W HN 0.318 nan 8.180 nan 0.000 0.692 54 R N 0.000 119.797 120.500 -1.172 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.497 56.100 -1.004 0.000 0.921 54 R CB 0.000 29.496 30.300 -1.339 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535