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 2cax_1_D DATA FIRST_RESID 25 DATA SEQUENCE MGDKTVRVRA DLHHIIKIET AKNGGNVKEV MDQALEEYIR KYLPDKL 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.304 176.300 0.006 0.000 1.140 25 M CA 0.000 55.303 55.300 0.006 0.000 0.988 25 M CB 0.000 32.604 32.600 0.007 0.000 1.302 26 G N 0.529 109.332 108.800 0.006 0.000 3.190 26 G HA2 0.597 4.558 3.960 0.001 0.000 0.191 26 G HA3 0.597 4.558 3.960 0.001 0.000 0.191 26 G C -1.402 173.502 174.900 0.006 0.000 1.523 26 G CA 0.001 45.104 45.100 0.006 0.000 0.842 26 G HN 0.586 nan 8.290 nan 0.000 0.782 27 D N 0.291 120.695 120.400 0.006 0.000 2.340 27 D HA 0.683 5.323 4.640 0.001 0.000 0.240 27 D C -0.590 175.713 176.300 0.004 0.000 1.001 27 D CA -0.245 53.758 54.000 0.006 0.000 0.888 27 D CB 2.684 43.488 40.800 0.007 0.000 1.310 27 D HN 0.225 nan 8.370 nan 0.000 0.474 28 K N -0.561 119.841 120.400 0.003 0.000 2.352 28 K HA 0.664 4.985 4.320 0.001 0.000 0.240 28 K C -0.946 175.654 176.600 -0.000 0.000 1.017 28 K CA -0.617 55.670 56.287 0.001 0.000 0.851 28 K CB 1.548 34.048 32.500 -0.001 0.000 1.261 28 K HN 0.474 nan 8.250 nan 0.000 0.451 29 T N -1.128 113.424 114.554 -0.003 0.000 2.855 29 T HA 0.735 5.085 4.350 0.001 0.000 0.281 29 T C -0.843 173.851 174.700 -0.010 0.000 1.007 29 T CA -0.773 61.324 62.100 -0.005 0.000 1.009 29 T CB 1.252 70.115 68.868 -0.007 0.000 0.983 29 T HN 0.161 nan 8.240 nan 0.000 0.455 30 V N 2.517 122.424 119.914 -0.011 0.000 2.760 30 V HA 0.542 4.662 4.120 0.001 0.000 0.309 30 V C -0.388 175.694 176.094 -0.020 0.000 1.077 30 V CA -1.197 61.093 62.300 -0.017 0.000 0.910 30 V CB 2.236 34.048 31.823 -0.019 0.000 1.008 30 V HN 0.852 nan 8.190 nan 0.000 0.424 31 R N 2.827 123.311 120.500 -0.026 0.000 2.234 31 R HA 0.605 4.945 4.340 0.001 0.000 0.324 31 R C -0.410 175.874 176.300 -0.027 0.000 1.054 31 R CA -0.140 55.939 56.100 -0.034 0.000 0.912 31 R CB 1.525 31.804 30.300 -0.035 0.000 1.030 31 R HN 0.698 nan 8.270 nan 0.000 0.455 32 V N -0.003 119.898 119.914 -0.022 0.000 3.046 32 V HA 0.542 4.662 4.120 0.001 0.000 0.316 32 V C 0.239 176.336 176.094 0.004 0.000 1.104 32 V CA -1.504 60.793 62.300 -0.004 0.000 1.006 32 V CB 1.960 33.793 31.823 0.018 0.000 1.058 32 V HN 0.656 nan 8.190 nan 0.000 0.440 33 R N 1.753 122.262 120.500 0.015 0.000 2.485 33 R HA 0.178 4.519 4.340 0.001 0.000 0.304 33 R C 1.492 177.825 176.300 0.056 0.000 0.934 33 R CA 0.612 56.727 56.100 0.025 0.000 1.102 33 R CB 0.520 30.837 30.300 0.028 0.000 0.906 33 R HN 1.028 nan 8.270 nan 0.000 0.407 34 A N 3.648 126.492 122.820 0.039 0.000 2.019 34 A HA -0.208 4.112 4.320 0.001 0.000 0.219 34 A C 1.684 179.355 177.584 0.145 0.000 1.164 34 A CA 1.748 53.825 52.037 0.066 0.000 0.644 34 A CB -0.255 18.749 19.000 0.006 0.000 0.805 34 A HN 0.908 nan 8.150 nan 0.000 0.449 35 D N 0.173 120.637 120.400 0.107 0.000 2.224 35 D HA -0.108 4.532 4.640 0.001 0.000 0.205 35 D C 1.710 178.097 176.300 0.145 0.000 0.965 35 D CA 0.969 55.050 54.000 0.134 0.000 0.852 35 D CB -0.438 40.413 40.800 0.084 0.000 0.947 35 D HN 0.490 nan 8.370 nan 0.000 0.494 36 L N -0.069 121.223 121.223 0.116 0.000 2.102 36 L HA -0.052 4.288 4.340 0.001 0.000 0.202 36 L C 2.847 179.777 176.870 0.099 0.000 1.076 36 L CA 0.717 55.608 54.840 0.084 0.000 0.761 36 L CB -0.822 41.274 42.059 0.062 0.000 0.921 36 L HN 0.146 nan 8.230 nan 0.000 0.444 37 H N -0.203 118.898 119.070 0.051 0.000 2.390 37 H HA -0.284 4.273 4.556 0.000 0.000 0.298 37 H C 2.229 177.612 175.328 0.091 0.000 1.106 37 H CA 2.346 58.425 56.048 0.052 0.000 1.297 37 H CB -0.006 29.782 29.762 0.043 0.000 1.375 37 H HN 0.391 nan 8.280 nan 0.000 0.509 38 H N 0.901 120.003 119.070 0.053 0.000 2.267 38 H HA -0.098 4.458 4.556 0.000 0.000 0.297 38 H C 2.669 177.951 175.328 -0.078 0.000 1.080 38 H CA 2.145 58.189 56.048 -0.006 0.000 1.278 38 H CB -0.724 29.070 29.762 0.054 0.000 1.365 38 H HN 0.363 nan 8.280 nan 0.000 0.489 39 I N 0.095 120.561 120.570 -0.173 0.000 2.185 39 I HA -0.300 3.870 4.170 0.001 0.000 0.246 39 I C 1.996 178.000 176.117 -0.189 0.000 1.088 39 I CA 1.087 62.251 61.300 -0.227 0.000 1.347 39 I CB -0.275 37.665 38.000 -0.100 0.000 1.041 39 I HN 0.315 nan 8.210 nan 0.000 0.415 40 I N 0.377 120.850 120.570 -0.162 0.000 2.353 40 I HA -0.191 3.980 4.170 0.001 0.000 0.248 40 I C 2.426 178.435 176.117 -0.180 0.000 1.119 40 I CA 1.357 62.567 61.300 -0.150 0.000 1.417 40 I CB -1.211 36.710 38.000 -0.132 0.000 1.078 40 I HN 0.255 nan 8.210 nan 0.000 0.421 41 K N 0.703 120.951 120.400 -0.253 0.000 1.985 41 K HA -0.153 4.168 4.320 0.001 0.000 0.210 41 K C 2.076 178.606 176.600 -0.117 0.000 1.047 41 K CA 1.208 57.386 56.287 -0.182 0.000 0.932 41 K CB -0.250 32.158 32.500 -0.152 0.000 0.716 41 K HN 0.166 nan 8.250 nan 0.000 0.439 42 I N 1.702 122.182 120.570 -0.150 0.000 2.113 42 I HA -0.281 3.889 4.170 0.001 0.000 0.242 42 I C 2.489 178.550 176.117 -0.094 0.000 1.064 42 I CA 1.635 62.857 61.300 -0.129 0.000 1.320 42 I CB -1.299 36.574 38.000 -0.212 0.000 1.028 42 I HN 0.245 nan 8.210 nan 0.000 0.406 43 E N 1.217 121.356 120.200 -0.102 0.000 2.047 43 E HA -0.189 4.161 4.350 0.001 0.000 0.191 43 E C 2.214 178.782 176.600 -0.054 0.000 0.987 43 E CA 2.462 58.819 56.400 -0.071 0.000 0.799 43 E CB -0.386 29.273 29.700 -0.068 0.000 0.752 43 E HN 0.588 nan 8.360 nan 0.000 0.449 44 T N -1.825 112.694 114.554 -0.058 0.000 2.915 44 T HA 0.012 4.362 4.350 0.001 0.000 0.269 44 T C 1.954 176.635 174.700 -0.032 0.000 1.071 44 T CA 1.263 63.338 62.100 -0.042 0.000 1.132 44 T CB -0.459 68.383 68.868 -0.044 0.000 0.878 44 T HN 0.207 nan 8.240 nan 0.000 0.479 45 A N 1.883 124.681 122.820 -0.036 0.000 1.898 45 A HA 0.007 4.327 4.320 0.001 0.000 0.216 45 A C 2.422 179.993 177.584 -0.021 0.000 1.181 45 A CA 1.675 53.698 52.037 -0.023 0.000 0.620 45 A CB -0.610 18.378 19.000 -0.021 0.000 0.819 45 A HN 0.530 nan 8.150 nan 0.000 0.442 46 K N -0.341 120.042 120.400 -0.027 0.000 2.021 46 K HA -0.032 4.288 4.320 0.001 0.000 0.205 46 K C 0.706 177.294 176.600 -0.019 0.000 1.047 46 K CA 0.793 57.066 56.287 -0.023 0.000 0.943 46 K CB -0.176 32.307 32.500 -0.029 0.000 0.725 46 K HN 0.618 nan 8.250 nan 0.000 0.439 47 N N -0.737 117.950 118.700 -0.022 0.000 2.620 47 N HA 0.152 4.892 4.740 0.001 0.000 0.307 47 N C 0.157 175.657 175.510 -0.016 0.000 1.316 47 N CA -0.489 52.550 53.050 -0.017 0.000 0.931 47 N CB 0.315 38.791 38.487 -0.018 0.000 1.116 47 N HN 0.106 nan 8.380 nan 0.000 0.573 48 G N -2.012 106.780 108.800 -0.014 0.000 2.599 48 G HA2 0.501 4.461 3.960 0.001 0.000 0.264 48 G HA3 0.501 4.461 3.960 0.001 0.000 0.264 48 G C 0.150 175.042 174.900 -0.014 0.000 1.200 48 G CA 0.352 45.445 45.100 -0.012 0.000 0.896 48 G HN 0.777 nan 8.290 nan 0.000 0.536 49 G N 0.014 108.808 108.800 -0.011 0.000 2.318 49 G HA2 0.406 4.366 3.960 0.001 0.000 0.367 49 G HA3 0.406 4.366 3.960 0.001 0.000 0.367 49 G C -0.945 173.949 174.900 -0.010 0.000 1.260 49 G CA 0.130 45.224 45.100 -0.010 0.000 1.055 49 G HN 1.888 nan 8.290 nan 0.000 0.484 50 N N -2.186 116.509 118.700 -0.009 0.000 2.825 50 N HA 0.528 5.269 4.740 0.001 0.000 0.253 50 N C 0.764 176.269 175.510 -0.008 0.000 1.426 50 N CA 0.092 53.137 53.050 -0.008 0.000 0.851 50 N CB 1.147 39.635 38.487 0.001 0.000 1.470 50 N HN 0.939 nan 8.380 nan 0.000 0.517 51 V N 0.486 120.398 119.914 -0.004 0.000 2.407 51 V HA -0.136 3.985 4.120 0.001 0.000 0.248 51 V C 2.450 178.554 176.094 0.016 0.000 1.055 51 V CA 1.876 64.177 62.300 0.001 0.000 1.049 51 V CB -0.693 31.148 31.823 0.030 0.000 0.662 51 V HN 0.790 nan 8.190 nan 0.000 0.455 52 K N 0.130 120.542 120.400 0.019 0.000 2.057 52 K HA -0.214 4.106 4.320 0.001 0.000 0.206 52 K C 2.149 178.757 176.600 0.013 0.000 1.050 52 K CA 1.715 58.013 56.287 0.019 0.000 0.935 52 K CB -0.099 32.411 32.500 0.017 0.000 0.715 52 K HN 0.553 nan 8.250 nan 0.000 0.439 53 E N 0.061 120.266 120.200 0.009 0.000 2.070 53 E HA -0.197 4.154 4.350 0.001 0.000 0.197 53 E C 1.965 178.569 176.600 0.008 0.000 1.004 53 E CA 1.658 58.062 56.400 0.007 0.000 0.805 53 E CB 0.017 29.718 29.700 0.003 0.000 0.744 53 E HN 0.098 nan 8.360 nan 0.000 0.451 54 V N 0.628 120.545 119.914 0.005 0.000 2.358 54 V HA -0.278 3.843 4.120 0.001 0.000 0.246 54 V C 2.235 178.337 176.094 0.013 0.000 1.047 54 V CA 1.584 63.887 62.300 0.005 0.000 1.035 54 V CB -0.338 31.483 31.823 -0.004 0.000 0.658 54 V HN 0.258 nan 8.190 nan 0.000 0.452 55 M N 0.229 119.838 119.600 0.015 0.000 2.065 55 M HA -0.183 4.297 4.480 0.001 0.000 0.259 55 M C 1.860 178.169 176.300 0.017 0.000 1.069 55 M CA 1.905 57.215 55.300 0.015 0.000 1.110 55 M CB -0.893 31.717 32.600 0.017 0.000 1.328 55 M HN 0.314 nan 8.290 nan 0.000 0.405 56 D N -0.590 119.819 120.400 0.017 0.000 2.116 56 D HA -0.234 4.407 4.640 0.001 0.000 0.193 56 D C 1.967 178.282 176.300 0.025 0.000 0.998 56 D CA 1.372 55.383 54.000 0.019 0.000 0.836 56 D CB -0.439 40.371 40.800 0.016 0.000 0.951 56 D HN 0.549 nan 8.370 nan 0.000 0.449 57 Q N 0.211 120.025 119.800 0.024 0.000 2.016 57 Q HA -0.104 4.236 4.340 0.001 0.000 0.200 57 Q C 2.164 178.189 176.000 0.042 0.000 0.978 57 Q CA 1.448 57.268 55.803 0.028 0.000 0.833 57 Q CB -0.097 28.653 28.738 0.020 0.000 0.895 57 Q HN 0.195 nan 8.270 nan 0.000 0.427 58 A N 1.178 124.023 122.820 0.041 0.000 1.903 58 A HA -0.232 4.089 4.320 0.001 0.000 0.219 58 A C 2.070 179.709 177.584 0.092 0.000 1.191 58 A CA 1.448 53.520 52.037 0.060 0.000 0.638 58 A CB -0.950 18.075 19.000 0.040 0.000 0.823 58 A HN 0.533 nan 8.150 nan 0.000 0.451 59 L N -1.066 120.194 121.223 0.062 0.000 2.056 59 L HA -0.174 4.166 4.340 0.001 0.000 0.207 59 L C 2.693 179.645 176.870 0.136 0.000 1.078 59 L CA 2.062 56.947 54.840 0.075 0.000 0.749 59 L CB -0.404 41.670 42.059 0.025 0.000 0.901 59 L HN 0.672 nan 8.230 nan 0.000 0.433 60 E N -0.029 120.225 120.200 0.090 0.000 2.077 60 E HA -0.258 4.093 4.350 0.001 0.000 0.193 60 E C 1.889 178.542 176.600 0.088 0.000 0.989 60 E CA 1.368 57.816 56.400 0.080 0.000 0.800 60 E CB 0.088 29.817 29.700 0.048 0.000 0.746 60 E HN 0.513 nan 8.360 nan 0.000 0.452 61 E N -0.514 119.738 120.200 0.087 0.000 2.106 61 E HA -0.206 4.144 4.350 0.001 0.000 0.192 61 E C 1.874 178.528 176.600 0.090 0.000 0.984 61 E CA 0.972 57.410 56.400 0.063 0.000 0.806 61 E CB -0.223 29.509 29.700 0.053 0.000 0.750 61 E HN 0.383 nan 8.360 nan 0.000 0.458 62 Y N 1.553 121.882 120.300 0.050 0.000 2.089 62 Y HA -0.218 4.333 4.550 0.001 0.000 0.282 62 Y C 2.087 178.061 175.900 0.122 0.000 1.139 62 Y CA 1.553 59.728 58.100 0.125 0.000 1.123 62 Y CB -0.275 38.274 38.460 0.148 0.000 0.980 62 Y HN -0.101 nan 8.280 nan 0.000 0.493 63 I N 0.227 120.994 120.570 0.329 0.000 2.208 63 I HA -0.363 3.807 4.170 0.001 0.000 0.245 63 I C 2.524 178.666 176.117 0.042 0.000 1.097 63 I CA 1.582 63.004 61.300 0.204 0.000 1.363 63 I CB -0.413 37.696 38.000 0.182 0.000 1.051 63 I HN 0.233 nan 8.210 nan 0.000 0.413 64 R N 0.596 121.102 120.500 0.009 0.000 2.083 64 R HA -0.223 4.118 4.340 0.001 0.000 0.237 64 R C 2.355 178.575 176.300 -0.134 0.000 1.137 64 R CA 1.587 57.659 56.100 -0.046 0.000 0.951 64 R CB -0.367 29.909 30.300 -0.039 0.000 0.851 64 R HN 0.301 nan 8.270 nan 0.000 0.434 65 K N -0.333 119.919 120.400 -0.247 0.000 2.057 65 K HA -0.163 4.157 4.320 0.001 0.000 0.207 65 K C 1.027 177.274 176.600 -0.588 0.000 1.049 65 K CA 1.537 57.523 56.287 -0.501 0.000 0.931 65 K CB 0.125 32.154 32.500 -0.784 0.000 0.714 65 K HN 0.175 nan 8.250 nan 0.000 0.440 66 Y N -1.151 118.993 120.300 -0.259 0.000 2.430 66 Y HA 0.273 4.823 4.550 0.000 0.000 0.254 66 Y C 0.145 175.958 175.900 -0.145 0.000 1.088 66 Y CA -0.188 57.758 58.100 -0.255 0.000 1.267 66 Y CB 0.935 39.112 38.460 -0.473 0.000 1.204 66 Y HN -0.130 nan 8.280 nan 0.000 0.515 67 L N 1.273 122.508 121.223 0.019 0.000 2.861 67 L HA 0.310 4.650 4.340 0.001 0.000 0.290 67 L C -1.991 174.891 176.870 0.020 0.000 1.346 67 L CA -0.953 53.910 54.840 0.039 0.000 0.779 67 L CB 1.144 43.251 42.059 0.081 0.000 1.143 67 L HN -0.161 nan 8.230 nan 0.000 0.548 68 P HA -0.186 nan 4.420 nan 0.000 0.215 68 P C 0.948 178.249 177.300 0.002 0.000 1.157 68 P CA 1.531 64.625 63.100 -0.011 0.000 0.863 68 P CB 0.130 31.813 31.700 -0.029 0.000 0.787 69 D N 0.926 121.328 120.400 0.004 0.000 2.558 69 D HA -0.224 4.416 4.640 0.001 0.000 0.190 69 D C 0.386 176.694 176.300 0.013 0.000 1.047 69 D CA 1.391 55.396 54.000 0.008 0.000 0.880 69 D CB -1.200 39.607 40.800 0.011 0.000 0.926 69 D HN 0.169 nan 8.370 nan 0.000 0.465 70 K N 1.307 121.719 120.400 0.021 0.000 2.034 70 K HA 0.174 4.494 4.320 0.001 0.000 0.225 70 K C 0.369 176.982 176.600 0.022 0.000 1.190 70 K CA -0.227 56.076 56.287 0.025 0.000 1.152 70 K CB -0.398 32.125 32.500 0.038 0.000 1.300 70 K HN 0.306 nan 8.250 nan 0.000 0.268 71 L N 0.000 121.232 121.223 0.016 0.000 0.000 71 L HA 0.000 4.340 4.340 0.001 0.000 0.000 71 L CA 0.000 54.847 54.840 0.012 0.000 0.000 71 L CB 0.000 42.064 42.059 0.008 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000