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 2ecm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCPI CLEDIHTSRV VAHVLPCGHL LHRTCYEEML KEGYRCPLCS DATA SEQUENCE GPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.870 116.571 115.700 0.003 0.000 2.680 2 S HA 0.179 4.652 4.470 0.006 0.000 0.262 2 S C 0.155 174.759 174.600 0.005 0.000 1.138 2 S CA 0.239 58.442 58.200 0.004 0.000 1.072 2 S CB 1.726 64.928 63.200 0.003 0.000 1.097 2 S HN 0.050 8.361 8.310 0.002 0.000 0.468 3 S N 6.551 122.255 115.700 0.006 0.000 2.387 3 S HA -0.030 4.444 4.470 0.006 0.000 0.221 3 S C 0.614 175.219 174.600 0.009 0.000 1.041 3 S CA 0.960 59.164 58.200 0.007 0.000 0.959 3 S CB 0.172 63.375 63.200 0.006 0.000 0.843 3 S HN 0.165 8.479 8.310 0.006 0.000 0.488 4 G N 1.294 110.099 108.800 0.009 0.000 2.320 4 G HA2 0.154 4.122 3.960 0.013 0.000 0.300 4 G HA3 0.154 4.120 3.960 0.010 0.000 0.300 4 G C 0.087 174.999 174.900 0.019 0.000 1.126 4 G CA -0.416 44.691 45.100 0.012 0.000 0.896 4 G HN -0.231 8.064 8.290 0.008 0.000 0.436 5 S N 6.556 122.274 115.700 0.030 0.000 3.122 5 S HA 0.009 4.498 4.470 0.032 0.000 0.249 5 S C -0.510 174.137 174.600 0.077 0.000 1.334 5 S CA 0.182 58.410 58.200 0.047 0.000 1.251 5 S CB -0.384 62.852 63.200 0.059 0.000 1.034 5 S HN 0.454 8.781 8.310 0.028 0.000 0.478 6 S N 2.289 118.019 115.700 0.051 0.000 2.622 6 S HA 0.176 4.713 4.470 0.112 0.000 0.283 6 S C -1.142 173.476 174.600 0.030 0.000 1.197 6 S CA -0.337 57.896 58.200 0.056 0.000 1.146 6 S CB 0.597 63.809 63.200 0.019 0.000 1.007 6 S HN -0.420 7.795 8.310 0.031 0.114 0.478 7 G N 1.488 110.312 108.800 0.041 0.000 2.361 7 G HA2 -0.053 3.899 3.960 -0.013 0.000 0.299 7 G HA3 -0.053 3.913 3.960 0.012 0.000 0.299 7 G C -1.729 173.179 174.900 0.012 0.000 1.544 7 G CA 0.631 45.737 45.100 0.011 0.000 0.860 7 G HN -0.297 8.040 8.290 0.080 0.000 0.610 8 C N 2.930 122.232 119.300 0.004 0.000 2.551 8 C HA 0.137 4.598 4.460 0.001 0.000 0.400 8 C C 0.168 175.192 174.990 0.058 0.000 1.460 8 C CA -2.403 56.633 59.018 0.030 0.000 1.447 8 C CB -0.933 26.865 27.740 0.096 0.000 2.401 8 C HN 0.599 8.825 8.230 -0.007 0.000 0.623 9 P HA 0.011 4.430 4.420 -0.001 0.000 0.234 9 P C -1.014 176.306 177.300 0.033 0.000 1.167 9 P CA 1.818 64.924 63.100 0.011 0.000 0.763 9 P CB -0.119 31.564 31.700 -0.029 0.000 0.835 10 I N -1.861 118.767 120.570 0.097 0.000 2.364 10 I HA -0.149 4.072 4.170 0.084 0.000 0.241 10 I C 1.594 177.765 176.117 0.090 0.000 1.082 10 I CA 2.516 63.890 61.300 0.123 0.000 1.401 10 I CB 0.285 38.413 38.000 0.212 0.000 1.126 10 I HN -0.263 7.932 8.210 0.117 0.085 0.429 11 C N -3.262 116.108 119.300 0.118 0.000 2.590 11 C HA 0.060 4.554 4.460 0.057 0.000 0.272 11 C C 0.758 175.787 174.990 0.065 0.000 1.338 11 C CA -0.481 58.586 59.018 0.082 0.000 1.746 11 C CB 1.042 28.828 27.740 0.077 0.000 2.020 11 C HN -0.357 7.974 8.230 0.168 0.000 0.531 12 L N -0.859 120.411 121.223 0.079 0.000 3.472 12 L HA -0.357 4.135 4.340 0.051 -0.121 0.485 12 L C -1.678 175.227 176.870 0.059 0.000 1.312 12 L CA 0.602 55.475 54.840 0.054 0.000 0.869 12 L CB -3.027 39.048 42.059 0.027 0.000 1.687 12 L HN 0.081 8.281 8.230 0.102 0.091 0.853 13 E N -1.062 119.197 120.200 0.098 0.000 2.260 13 E HA 0.229 4.611 4.350 0.054 0.000 0.266 13 E C -1.294 175.366 176.600 0.101 0.000 0.887 13 E CA -1.798 54.653 56.400 0.086 0.000 0.777 13 E CB 3.088 32.827 29.700 0.065 0.000 1.205 13 E HN -0.378 8.072 8.360 0.150 0.000 0.414 14 D N 2.804 123.220 120.400 0.026 0.000 2.793 14 D HA -0.252 4.353 4.640 -0.059 0.000 0.230 14 D C 0.499 176.736 176.300 -0.106 0.000 1.139 14 D CA 0.802 54.762 54.000 -0.067 0.000 0.838 14 D CB -0.126 40.601 40.800 -0.122 0.000 1.149 14 D HN 0.088 8.472 8.370 0.024 0.000 0.526 15 I N 3.698 124.218 120.570 -0.082 0.000 2.634 15 I HA -0.144 4.213 4.170 0.312 0.000 0.284 15 I C 0.233 176.238 176.117 -0.187 0.000 1.124 15 I CA 0.914 62.211 61.300 -0.006 0.000 1.417 15 I CB 0.715 38.635 38.000 -0.134 0.000 1.396 15 I HN 0.050 8.208 8.210 -0.086 0.000 0.571 16 H N 7.144 126.288 119.070 0.123 0.000 2.791 16 H HA 0.455 5.041 4.556 0.050 0.000 0.272 16 H C 0.541 175.906 175.328 0.062 0.000 1.188 16 H CA -1.099 54.992 56.048 0.072 0.000 1.436 16 H CB 0.713 30.513 29.762 0.063 0.000 1.467 16 H HN 0.567 8.997 8.280 0.249 0.000 0.500 17 T N 3.026 117.663 114.554 0.138 0.000 2.649 17 T HA -0.435 4.106 4.350 0.076 -0.146 0.268 17 T C 1.232 175.986 174.700 0.091 0.000 1.036 17 T CA 3.283 65.436 62.100 0.088 0.000 1.157 17 T CB 0.082 68.980 68.868 0.050 0.000 0.861 17 T HN 0.251 8.553 8.240 0.102 0.000 0.445 18 S N 0.484 116.241 115.700 0.095 0.000 2.359 18 S HA -0.221 4.275 4.470 0.044 0.000 0.224 18 S C 1.567 176.200 174.600 0.054 0.000 1.035 18 S CA 2.732 60.966 58.200 0.058 0.000 1.018 18 S CB -0.417 62.803 63.200 0.035 0.000 0.876 18 S HN 0.241 8.623 8.310 0.120 -0.000 0.448 19 R N -0.662 119.886 120.500 0.080 0.000 2.070 19 R HA -0.167 4.189 4.340 0.027 0.000 0.233 19 R C 0.217 176.564 176.300 0.078 0.000 1.137 19 R CA 2.077 58.218 56.100 0.067 0.000 0.945 19 R CB 0.806 31.165 30.300 0.098 0.000 0.845 19 R HN -0.614 7.651 8.270 0.126 0.081 0.430 20 V N -9.136 110.847 119.914 0.115 0.000 3.159 20 V HA 0.472 4.639 4.120 0.079 0.000 0.308 20 V C -2.168 173.993 176.094 0.112 0.000 1.190 20 V CA -2.333 60.033 62.300 0.110 0.000 1.037 20 V CB 4.049 35.952 31.823 0.133 0.000 1.060 20 V HN 0.132 8.412 8.190 0.151 0.000 0.437 21 V N -3.026 116.943 119.914 0.091 0.000 2.843 21 V HA -0.023 4.130 4.120 0.055 0.000 0.305 21 V C -1.087 175.052 176.094 0.075 0.000 1.065 21 V CA 0.830 63.172 62.300 0.070 0.000 1.116 21 V CB 0.237 32.095 31.823 0.057 0.000 0.968 21 V HN 0.098 8.339 8.190 0.084 0.000 0.487 22 A N 3.213 126.052 122.820 0.032 0.000 2.318 22 A HA 0.619 5.151 4.320 -0.013 -0.220 0.317 22 A C -1.212 176.361 177.584 -0.019 0.000 1.159 22 A CA -1.731 50.300 52.037 -0.011 0.000 0.799 22 A CB 2.393 21.364 19.000 -0.048 0.000 1.194 22 A HN 0.080 8.244 8.150 0.023 0.000 0.479 23 H N 5.404 124.391 119.070 -0.138 0.000 2.782 23 H HA -0.004 4.435 4.556 -0.195 0.000 0.285 23 H C -0.732 174.481 175.328 -0.191 0.000 1.093 23 H CA -0.667 55.248 56.048 -0.221 0.000 1.410 23 H CB 0.390 29.899 29.762 -0.420 0.000 1.439 23 H HN -0.000 8.196 8.280 0.040 0.108 0.469 24 V N 9.881 129.472 119.914 -0.539 0.000 2.381 24 V HA -0.078 4.058 4.120 -0.287 -0.189 0.257 24 V C -0.149 175.588 176.094 -0.595 0.000 1.057 24 V CA -0.777 61.267 62.300 -0.427 0.000 1.013 24 V CB -1.092 30.579 31.823 -0.254 0.000 1.069 24 V HN 0.202 8.145 8.190 -0.412 0.000 0.484 25 L N 8.666 129.640 121.223 -0.414 0.000 2.499 25 L HA -0.030 4.112 4.340 -0.331 0.000 0.281 25 L C 0.605 177.398 176.870 -0.129 0.000 1.234 25 L CA -0.514 54.189 54.840 -0.229 0.000 0.839 25 L CB -0.253 41.819 42.059 0.020 0.000 1.104 25 L HN 0.569 8.539 8.230 -0.266 0.100 0.500 26 P HA -0.049 4.340 4.420 -0.052 0.000 0.239 26 P C -0.737 176.560 177.300 -0.005 0.000 1.184 26 P CA 1.487 64.572 63.100 -0.025 0.000 0.760 26 P CB -0.456 31.254 31.700 0.016 0.000 0.884 27 C N -7.535 111.777 119.300 0.020 0.000 2.700 27 C HA 0.478 4.952 4.460 0.023 0.000 0.297 27 C C 0.553 175.518 174.990 -0.042 0.000 1.293 27 C CA -0.999 58.042 59.018 0.039 0.000 1.756 27 C CB 0.935 28.760 27.740 0.142 0.000 2.210 27 C HN -0.071 8.067 8.230 0.030 0.109 0.553 28 G N 2.659 111.403 108.800 -0.093 0.000 2.330 28 G HA2 -0.193 3.663 3.960 -0.172 0.000 0.125 28 G HA3 -0.193 3.607 3.960 -0.265 0.000 0.125 28 G C -2.016 172.626 174.900 -0.431 0.000 1.060 28 G CA -0.250 44.709 45.100 -0.234 0.000 0.743 28 G HN -0.414 7.751 8.290 -0.039 0.101 0.480 29 H N -2.028 117.000 119.070 -0.069 0.000 2.946 29 H HA 0.363 4.885 4.556 -0.057 0.000 0.365 29 H C -1.755 173.512 175.328 -0.101 0.000 1.197 29 H CA -1.780 54.230 56.048 -0.063 0.000 1.131 29 H CB 3.318 33.064 29.762 -0.027 0.000 1.849 29 H HN -0.703 7.562 8.280 -0.025 0.000 0.555 30 L N -0.334 120.917 121.223 0.048 0.000 2.334 30 L HA 0.520 4.978 4.340 -0.096 -0.175 0.276 30 L C -1.279 175.545 176.870 -0.077 0.000 1.014 30 L CA -0.751 54.055 54.840 -0.058 0.000 0.815 30 L CB 1.652 43.658 42.059 -0.089 0.000 1.268 30 L HN 0.290 8.583 8.230 0.104 0.000 0.428 31 L N -2.256 118.906 121.223 -0.102 0.000 2.251 31 L HA 0.365 4.585 4.340 -0.200 0.000 0.244 31 L C -1.131 175.613 176.870 -0.211 0.000 1.095 31 L CA -1.553 53.218 54.840 -0.114 0.000 0.910 31 L CB 3.720 45.848 42.059 0.115 0.000 1.516 31 L HN -0.250 8.000 8.230 -0.089 -0.073 0.429 32 H N -0.979 118.161 119.070 0.117 0.000 2.476 32 H HA 0.485 5.089 4.556 0.080 0.000 0.328 32 H C 0.778 176.172 175.328 0.110 0.000 1.073 32 H CA -0.683 55.422 56.048 0.095 0.000 1.229 32 H CB 1.466 31.275 29.762 0.078 0.000 1.432 32 H HN 0.443 8.787 8.280 0.106 0.000 0.477 33 R N 7.191 127.809 120.500 0.196 0.000 2.208 33 R HA -0.462 3.950 4.340 0.121 0.000 0.262 33 R C 0.828 177.217 176.300 0.148 0.000 1.166 33 R CA 3.868 60.054 56.100 0.142 0.000 0.987 33 R CB -0.179 30.182 30.300 0.102 0.000 0.887 33 R HN 0.109 8.490 8.270 0.184 0.000 0.459 34 T N -5.010 109.633 114.554 0.147 0.000 2.735 34 T HA -0.122 4.270 4.350 0.071 0.000 0.256 34 T C 1.753 176.517 174.700 0.108 0.000 1.042 34 T CA 2.437 64.597 62.100 0.100 0.000 1.147 34 T CB -0.515 68.393 68.868 0.067 0.000 0.865 34 T HN -0.244 8.074 8.240 0.176 0.028 0.421 35 C N 2.242 121.641 119.300 0.166 0.000 2.398 35 C HA -0.354 4.177 4.460 0.119 0.000 0.276 35 C C 1.744 176.811 174.990 0.127 0.000 1.222 35 C CA 4.715 63.831 59.018 0.163 0.000 1.746 35 C CB -2.319 25.570 27.740 0.248 0.000 2.039 35 C HN 0.059 8.420 8.230 0.219 0.000 0.470 36 Y N -0.908 119.403 120.300 0.018 0.000 2.365 36 Y HA -0.438 4.079 4.550 -0.056 0.000 0.287 36 Y C 1.542 177.378 175.900 -0.107 0.000 1.162 36 Y CA 2.323 60.383 58.100 -0.067 0.000 1.260 36 Y CB -0.484 37.885 38.460 -0.151 0.000 0.976 36 Y HN 0.477 8.820 8.280 0.287 0.110 0.548 37 E N -3.577 116.565 120.200 -0.096 0.000 2.318 37 E HA -0.179 3.998 4.350 -0.288 0.000 0.193 37 E C 2.051 178.558 176.600 -0.155 0.000 0.998 37 E CA 2.101 58.403 56.400 -0.164 0.000 0.859 37 E CB 0.036 29.703 29.700 -0.054 0.000 0.812 37 E HN -0.265 7.940 8.360 0.039 0.178 0.492 38 E N -0.134 120.007 120.200 -0.098 0.000 2.042 38 E HA -0.159 4.154 4.350 -0.062 0.000 0.189 38 E C 2.363 178.868 176.600 -0.158 0.000 0.974 38 E CA 2.456 58.815 56.400 -0.070 0.000 0.806 38 E CB 0.117 29.827 29.700 0.017 0.000 0.769 38 E HN -0.052 8.102 8.360 -0.051 0.175 0.451 39 M N -1.603 117.841 119.600 -0.261 0.000 2.149 39 M HA -0.347 3.556 4.480 -0.962 0.000 0.261 39 M C 1.924 177.807 176.300 -0.695 0.000 1.064 39 M CA 3.935 58.763 55.300 -0.787 0.000 1.102 39 M CB -0.411 31.654 32.600 -0.892 0.000 1.369 39 M HN 0.018 8.216 8.290 -0.152 0.000 0.408 40 L N -1.552 119.374 121.223 -0.496 0.000 2.042 40 L HA -0.408 3.685 4.340 -0.412 0.000 0.210 40 L C 2.257 178.964 176.870 -0.272 0.000 1.076 40 L CA 2.587 57.181 54.840 -0.409 0.000 0.749 40 L CB -0.515 41.274 42.059 -0.449 0.000 0.893 40 L HN -0.489 7.445 8.230 -0.473 0.013 0.432 41 K N -2.265 118.005 120.400 -0.215 0.000 1.984 41 K HA -0.330 3.920 4.320 -0.115 0.000 0.209 41 K C 2.155 178.696 176.600 -0.099 0.000 1.046 41 K CA 2.371 58.581 56.287 -0.128 0.000 0.934 41 K CB -0.314 32.133 32.500 -0.089 0.000 0.717 41 K HN -0.755 7.271 8.250 -0.229 0.086 0.438 42 E N -2.752 117.395 120.200 -0.088 0.000 2.055 42 E HA -0.268 4.099 4.350 0.029 0.000 0.209 42 E C 1.482 178.080 176.600 -0.003 0.000 1.036 42 E CA 1.989 58.393 56.400 0.006 0.000 0.849 42 E CB 0.640 30.437 29.700 0.162 0.000 0.767 42 E HN -0.476 7.815 8.360 -0.115 0.000 0.461 43 G N -1.981 106.770 108.800 -0.081 0.000 2.192 43 G HA2 -0.226 3.679 3.960 -0.092 0.000 0.152 43 G HA3 -0.226 3.735 3.960 0.000 0.000 0.152 43 G C -1.297 173.620 174.900 0.029 0.000 1.057 43 G CA -0.360 44.714 45.100 -0.044 0.000 0.748 43 G HN -0.285 7.862 8.290 -0.238 0.000 0.488 44 Y N -2.192 118.092 120.300 -0.027 0.000 2.406 44 Y HA 0.348 4.891 4.550 -0.012 0.000 0.340 44 Y C -1.958 173.935 175.900 -0.012 0.000 0.975 44 Y CA -1.909 56.181 58.100 -0.017 0.000 1.056 44 Y CB 1.257 39.709 38.460 -0.014 0.000 1.210 44 Y HN -0.719 7.291 8.280 -0.451 0.000 0.448 45 R N 3.144 123.723 120.500 0.131 0.000 2.541 45 R HA 0.081 4.420 4.340 -0.002 0.000 0.254 45 R C -0.915 175.493 176.300 0.179 0.000 1.130 45 R CA -0.896 55.257 56.100 0.087 0.000 1.152 45 R CB 0.797 31.135 30.300 0.062 0.000 1.222 45 R HN -0.020 8.340 8.270 0.149 0.000 0.579 46 C N 2.765 122.141 119.300 0.128 0.000 1.750 46 C HA -0.118 4.400 4.460 0.096 0.000 0.454 46 C C 0.469 175.490 174.990 0.052 0.000 1.443 46 C CA -0.762 58.306 59.018 0.083 0.000 1.576 46 C CB -0.982 26.788 27.740 0.050 0.000 2.921 46 C HN 0.179 8.478 8.230 0.116 0.000 0.614 47 P HA -0.007 4.427 4.420 0.022 0.000 0.239 47 P C -1.194 176.076 177.300 -0.049 0.000 1.184 47 P CA 0.817 63.919 63.100 0.004 0.000 0.760 47 P CB -0.292 31.381 31.700 -0.045 0.000 0.884 48 L N -3.965 117.194 121.223 -0.108 0.000 2.221 48 L HA 0.051 4.333 4.340 -0.097 0.000 0.202 48 L C 0.287 177.122 176.870 -0.059 0.000 1.074 48 L CA 0.579 55.328 54.840 -0.152 0.000 0.795 48 L CB 0.375 42.178 42.059 -0.427 0.000 0.960 48 L HN -0.609 7.435 8.230 -0.124 0.111 0.458 49 C N 0.668 119.952 119.300 -0.028 0.000 2.365 49 C HA 0.038 4.547 4.460 0.080 0.000 0.412 49 C C 0.079 175.090 174.990 0.035 0.000 1.023 49 C CA -1.093 57.956 59.018 0.052 0.000 1.287 49 C CB -2.906 24.891 27.740 0.094 0.000 1.675 49 C HN -0.336 7.854 8.230 -0.067 0.000 0.520 50 S N 3.736 119.451 115.700 0.025 0.000 2.643 50 S HA -0.291 4.187 4.470 0.014 0.000 0.310 50 S C -0.006 174.608 174.600 0.024 0.000 1.253 50 S CA 1.510 59.721 58.200 0.019 0.000 1.047 50 S CB 0.615 63.825 63.200 0.016 0.000 0.767 50 S HN -0.199 8.099 8.310 0.026 0.027 0.498 51 G N 5.078 113.891 108.800 0.022 0.000 3.247 51 G HA2 0.474 4.448 3.960 0.024 0.000 0.226 51 G HA3 0.474 4.449 3.960 0.026 0.000 0.226 51 G C -2.628 172.283 174.900 0.018 0.000 1.220 51 G CA -0.967 44.147 45.100 0.023 0.000 0.875 51 G HN 0.185 8.486 8.290 0.018 0.000 0.606 52 P HA 0.155 4.582 4.420 0.012 0.000 0.288 52 P C -0.641 176.666 177.300 0.013 0.000 1.291 52 P CA -0.771 62.337 63.100 0.014 0.000 0.766 52 P CB 0.858 32.566 31.700 0.014 0.000 1.242 53 S N -0.184 115.522 115.700 0.010 0.000 2.401 53 S HA -0.303 4.172 4.470 0.007 0.000 0.236 53 S C 0.330 174.936 174.600 0.011 0.000 1.058 53 S CA 1.950 60.156 58.200 0.009 0.000 1.151 53 S CB 0.162 63.367 63.200 0.008 0.000 1.049 53 S HN 0.086 8.402 8.310 0.010 0.000 0.432 54 S N 0.741 116.449 115.700 0.013 0.000 2.572 54 S HA 0.014 4.493 4.470 0.015 0.000 0.267 54 S C -0.276 174.337 174.600 0.022 0.000 1.361 54 S CA 0.695 58.905 58.200 0.017 0.000 1.009 54 S CB 0.458 63.670 63.200 0.018 0.000 0.888 54 S HN -0.511 7.807 8.310 0.013 0.000 0.553 55 G N 0.000 108.817 108.800 0.028 0.000 5.446 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.984 3.960 0.039 0.000 0.244 55 G CA 0.000 45.122 45.100 0.037 0.000 0.502 55 G HN 0.000 8.307 8.290 0.028 0.000 0.925