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 2yy0_1_A DATA FIRST_RESID 57 DATA SEQUENCE PENPEIELLR LELAEMKEKY EAIVEENKKL KAKLAQYE 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 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P C 0.000 177.299 177.300 -0.001 0.000 1.155 57 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 57 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 58 E N 1.393 121.592 120.200 -0.001 0.000 2.860 58 E HA 0.024 4.374 4.350 0.000 0.000 0.318 58 E C -0.133 176.467 176.600 -0.001 0.000 1.481 58 E CA 0.182 56.582 56.400 -0.000 0.000 1.613 58 E CB -0.434 29.266 29.700 -0.000 0.000 1.279 58 E HN 0.359 nan 8.360 nan 0.000 0.489 59 N N 1.032 119.732 118.700 -0.001 0.000 2.400 59 N HA 0.145 4.885 4.740 0.000 0.000 0.288 59 N C -1.959 173.551 175.510 -0.001 0.000 1.024 59 N CA -1.983 51.067 53.050 -0.001 0.000 0.894 59 N CB 1.790 40.277 38.487 -0.001 0.000 1.173 59 N HN -0.246 nan 8.380 nan 0.000 0.487 60 P HA -0.156 nan 4.420 nan 0.000 0.215 60 P C 0.788 178.087 177.300 -0.000 0.000 1.157 60 P CA 1.012 64.112 63.100 -0.000 0.000 0.868 60 P CB 0.260 31.960 31.700 -0.000 0.000 0.788 61 E N -0.221 119.979 120.200 -0.001 0.000 2.077 61 E HA -0.162 4.188 4.350 0.000 0.000 0.193 61 E C 1.881 178.480 176.600 -0.001 0.000 0.989 61 E CA 1.299 57.698 56.400 -0.001 0.000 0.800 61 E CB -1.114 28.585 29.700 -0.001 0.000 0.746 61 E HN 0.150 nan 8.360 nan 0.000 0.452 62 I N 0.558 121.127 120.570 -0.002 0.000 2.202 62 I HA -0.223 3.947 4.170 0.000 0.000 0.242 62 I C 2.186 178.302 176.117 -0.002 0.000 1.091 62 I CA 1.196 62.495 61.300 -0.002 0.000 1.368 62 I CB -0.261 37.737 38.000 -0.002 0.000 1.058 62 I HN 0.098 nan 8.210 nan 0.000 0.410 63 E N 0.680 120.879 120.200 -0.001 0.000 2.110 63 E HA -0.223 4.127 4.350 0.000 0.000 0.193 63 E C 2.150 178.749 176.600 -0.000 0.000 0.988 63 E CA 1.031 57.431 56.400 -0.001 0.000 0.804 63 E CB -0.496 29.204 29.700 -0.000 0.000 0.745 63 E HN 0.490 nan 8.360 nan 0.000 0.458 64 L N 0.117 121.340 121.223 -0.000 0.000 2.017 64 L HA -0.202 4.138 4.340 0.000 0.000 0.208 64 L C 2.166 179.036 176.870 -0.000 0.000 1.073 64 L CA 1.010 55.850 54.840 0.000 0.000 0.745 64 L CB -0.160 41.899 42.059 0.000 0.000 0.894 64 L HN 0.131 nan 8.230 nan 0.000 0.432 65 L N 0.257 121.480 121.223 -0.002 0.000 2.079 65 L HA -0.211 4.129 4.340 0.000 0.000 0.210 65 L C 2.779 179.647 176.870 -0.003 0.000 1.081 65 L CA 1.741 56.580 54.840 -0.003 0.000 0.752 65 L CB -0.811 41.246 42.059 -0.004 0.000 0.896 65 L HN 0.226 nan 8.230 nan 0.000 0.433 66 R N -1.429 119.070 120.500 -0.003 0.000 2.115 66 R HA -0.136 4.204 4.340 0.000 0.000 0.230 66 R C 2.053 178.352 176.300 -0.001 0.000 1.111 66 R CA 0.937 57.035 56.100 -0.003 0.000 0.976 66 R CB -0.445 29.854 30.300 -0.002 0.000 0.870 66 R HN 0.222 nan 8.270 nan 0.000 0.445 67 L N 1.465 122.688 121.223 0.001 0.000 2.056 67 L HA -0.098 4.242 4.340 0.000 0.000 0.207 67 L C 1.643 178.515 176.870 0.003 0.000 1.078 67 L CA 1.817 56.658 54.840 0.003 0.000 0.749 67 L CB -0.261 41.800 42.059 0.003 0.000 0.901 67 L HN 0.053 nan 8.230 nan 0.000 0.433 68 E N -0.786 119.415 120.200 0.002 0.000 2.072 68 E HA -0.221 4.129 4.350 0.000 0.000 0.191 68 E C 2.088 178.689 176.600 0.002 0.000 0.985 68 E CA 1.248 57.650 56.400 0.003 0.000 0.801 68 E CB -0.273 29.428 29.700 0.001 0.000 0.750 68 E HN 0.379 nan 8.360 nan 0.000 0.452 69 L N 0.898 122.120 121.223 -0.002 0.000 2.046 69 L HA -0.128 4.212 4.340 0.000 0.000 0.208 69 L C 2.135 179.003 176.870 -0.002 0.000 1.077 69 L CA 2.014 56.850 54.840 -0.007 0.000 0.747 69 L CB -0.649 41.403 42.059 -0.012 0.000 0.896 69 L HN 0.051 nan 8.230 nan 0.000 0.432 70 A N -1.159 121.662 122.820 0.003 0.000 1.930 70 A HA -0.188 4.132 4.320 0.000 0.000 0.217 70 A C 2.201 179.796 177.584 0.017 0.000 1.175 70 A CA 1.642 53.685 52.037 0.009 0.000 0.627 70 A CB -0.514 18.491 19.000 0.008 0.000 0.815 70 A HN 0.595 nan 8.150 nan 0.000 0.443 71 E N -1.364 118.846 120.200 0.016 0.000 2.047 71 E HA -0.190 4.160 4.350 0.000 0.000 0.191 71 E C 1.973 178.592 176.600 0.031 0.000 0.987 71 E CA 1.412 57.824 56.400 0.021 0.000 0.799 71 E CB -0.223 29.487 29.700 0.016 0.000 0.752 71 E HN 0.563 nan 8.360 nan 0.000 0.449 72 M N 1.253 120.869 119.600 0.027 0.000 2.149 72 M HA -0.158 4.322 4.480 0.000 0.000 0.261 72 M C 1.915 178.254 176.300 0.065 0.000 1.064 72 M CA 1.489 56.811 55.300 0.037 0.000 1.102 72 M CB 0.018 32.627 32.600 0.014 0.000 1.369 72 M HN -0.212 nan 8.290 nan 0.000 0.408 73 K N 0.180 120.608 120.400 0.046 0.000 2.103 73 K HA -0.141 4.179 4.320 0.000 0.000 0.204 73 K C 1.966 178.643 176.600 0.128 0.000 1.052 73 K CA 1.483 57.813 56.287 0.072 0.000 0.945 73 K CB -0.374 32.142 32.500 0.027 0.000 0.722 73 K HN 0.647 nan 8.250 nan 0.000 0.443 74 E N 0.597 120.845 120.200 0.080 0.000 2.107 74 E HA -0.145 4.205 4.350 0.000 0.000 0.191 74 E C 1.555 178.197 176.600 0.069 0.000 0.982 74 E CA 0.981 57.421 56.400 0.066 0.000 0.809 74 E CB 0.172 29.896 29.700 0.040 0.000 0.756 74 E HN 0.191 nan 8.360 nan 0.000 0.459 75 K N -0.490 119.956 120.400 0.076 0.000 2.211 75 K HA -0.162 4.158 4.320 0.000 0.000 0.203 75 K C 1.962 178.615 176.600 0.089 0.000 1.050 75 K CA 1.134 57.460 56.287 0.065 0.000 0.945 75 K CB -0.168 32.368 32.500 0.061 0.000 0.732 75 K HN 0.238 nan 8.250 nan 0.000 0.451 76 Y N 1.567 121.868 120.300 0.001 0.000 2.286 76 Y HA -0.047 4.503 4.550 0.000 0.000 0.293 76 Y C 1.809 177.710 175.900 0.002 0.000 1.124 76 Y CA 1.063 59.163 58.100 0.001 0.000 1.178 76 Y CB 0.346 38.806 38.460 0.001 0.000 1.010 76 Y HN -0.059 nan 8.280 nan 0.000 0.536 77 E N 0.344 120.585 120.200 0.069 0.000 2.347 77 E HA -0.069 4.281 4.350 0.000 0.000 0.196 77 E C 2.107 178.656 176.600 -0.084 0.000 1.008 77 E CA 0.798 57.184 56.400 -0.024 0.000 0.852 77 E CB -0.145 29.595 29.700 0.068 0.000 0.783 77 E HN 0.610 nan 8.360 nan 0.000 0.505 78 A N 0.743 123.524 122.820 -0.066 0.000 1.975 78 A HA -0.050 4.270 4.320 0.000 0.000 0.215 78 A C 2.020 179.550 177.584 -0.090 0.000 1.170 78 A CA 0.486 52.489 52.037 -0.057 0.000 0.656 78 A CB -0.057 18.928 19.000 -0.025 0.000 0.821 78 A HN 0.084 nan 8.150 nan 0.000 0.449 79 I N -0.154 120.331 120.570 -0.140 0.000 2.406 79 I HA -0.094 4.076 4.170 0.000 0.000 0.249 79 I C 2.400 178.404 176.117 -0.188 0.000 1.122 79 I CA 0.868 62.080 61.300 -0.146 0.000 1.431 79 I CB -1.278 36.632 38.000 -0.151 0.000 1.087 79 I HN 0.095 nan 8.210 nan 0.000 0.424 80 V N 1.184 120.916 119.914 -0.303 0.000 2.392 80 V HA -0.250 3.870 4.120 0.000 0.000 0.249 80 V C 2.602 178.614 176.094 -0.137 0.000 1.059 80 V CA 1.959 64.099 62.300 -0.268 0.000 1.051 80 V CB -0.590 31.036 31.823 -0.328 0.000 0.658 80 V HN 0.339 nan 8.190 nan 0.000 0.455 81 E N 0.299 120.433 120.200 -0.111 0.000 2.170 81 E HA -0.166 4.184 4.350 0.000 0.000 0.191 81 E C 2.168 178.737 176.600 -0.052 0.000 0.981 81 E CA 1.283 57.645 56.400 -0.063 0.000 0.830 81 E CB -0.180 29.492 29.700 -0.046 0.000 0.775 81 E HN 0.658 nan 8.360 nan 0.000 0.470 82 E N -0.192 119.971 120.200 -0.061 0.000 2.077 82 E HA -0.178 4.172 4.350 0.000 0.000 0.193 82 E C 1.449 178.025 176.600 -0.040 0.000 0.989 82 E CA 1.272 57.645 56.400 -0.045 0.000 0.800 82 E CB -0.024 29.647 29.700 -0.048 0.000 0.746 82 E HN 0.217 nan 8.360 nan 0.000 0.452 83 N N 0.909 119.577 118.700 -0.053 0.000 2.244 83 N HA -0.160 4.580 4.740 0.000 0.000 0.183 83 N C 1.580 177.073 175.510 -0.028 0.000 1.016 83 N CA 0.802 53.828 53.050 -0.041 0.000 0.866 83 N CB -0.277 38.179 38.487 -0.051 0.000 0.980 83 N HN 0.194 nan 8.380 nan 0.000 0.430 84 K N 1.713 122.093 120.400 -0.033 0.000 2.044 84 K HA -0.151 4.169 4.320 0.000 0.000 0.210 84 K C 1.631 178.225 176.600 -0.010 0.000 1.049 84 K CA 1.434 57.709 56.287 -0.021 0.000 0.927 84 K CB 0.055 32.542 32.500 -0.023 0.000 0.713 84 K HN 0.088 nan 8.250 nan 0.000 0.443 85 K N 0.496 120.890 120.400 -0.010 0.000 2.057 85 K HA -0.108 4.212 4.320 0.000 0.000 0.207 85 K C 2.276 178.880 176.600 0.007 0.000 1.049 85 K CA 1.354 57.641 56.287 -0.001 0.000 0.931 85 K CB -0.150 32.349 32.500 -0.002 0.000 0.714 85 K HN 0.176 nan 8.250 nan 0.000 0.440 86 L N 1.305 122.529 121.223 0.001 0.000 1.955 86 L HA -0.246 4.094 4.340 0.000 0.000 0.213 86 L C 2.367 179.247 176.870 0.017 0.000 1.072 86 L CA 1.603 56.447 54.840 0.007 0.000 0.755 86 L CB -0.461 41.595 42.059 -0.005 0.000 0.888 86 L HN 0.149 nan 8.230 nan 0.000 0.432 87 K N -0.056 120.349 120.400 0.008 0.000 2.089 87 K HA -0.231 4.089 4.320 0.000 0.000 0.210 87 K C 2.127 178.740 176.600 0.022 0.000 1.048 87 K CA 1.655 57.950 56.287 0.013 0.000 0.926 87 K CB -0.365 32.138 32.500 0.005 0.000 0.714 87 K HN 0.351 nan 8.250 nan 0.000 0.448 88 A N 1.520 124.351 122.820 0.018 0.000 1.930 88 A HA -0.179 4.141 4.320 0.000 0.000 0.217 88 A C 2.037 179.641 177.584 0.033 0.000 1.175 88 A CA 1.557 53.605 52.037 0.018 0.000 0.627 88 A CB -0.280 18.726 19.000 0.010 0.000 0.815 88 A HN 0.241 nan 8.150 nan 0.000 0.443 89 K N -0.971 119.459 120.400 0.049 0.000 2.228 89 K HA 0.025 4.345 4.320 0.000 0.000 0.202 89 K C 1.693 178.391 176.600 0.164 0.000 1.051 89 K CA 0.638 56.979 56.287 0.090 0.000 0.960 89 K CB -0.142 32.412 32.500 0.091 0.000 0.743 89 K HN 0.296 nan 8.250 nan 0.000 0.458 90 L N 0.931 122.227 121.223 0.121 0.000 2.141 90 L HA 0.051 4.391 4.340 0.000 0.000 0.209 90 L C 1.669 178.630 176.870 0.151 0.000 1.094 90 L CA 1.590 56.514 54.840 0.141 0.000 0.763 90 L CB -0.492 41.605 42.059 0.064 0.000 0.908 90 L HN 0.169 nan 8.230 nan 0.000 0.437 91 A N -1.597 121.273 122.820 0.084 0.000 2.310 91 A HA 0.024 4.344 4.320 0.000 0.000 0.230 91 A C 1.756 179.348 177.584 0.013 0.000 1.294 91 A CA 0.308 52.374 52.037 0.049 0.000 0.898 91 A CB -0.432 18.582 19.000 0.024 0.000 0.917 91 A HN 0.491 nan 8.150 nan 0.000 0.491 92 Q N -2.149 117.655 119.800 0.007 0.000 2.247 92 Q HA 0.257 4.597 4.340 0.000 0.000 0.211 92 Q C 0.277 176.039 176.000 -0.397 0.000 0.861 92 Q CA 0.865 56.559 55.803 -0.182 0.000 0.949 92 Q CB 0.094 28.696 28.738 -0.226 0.000 1.115 92 Q HN 0.718 nan 8.270 nan 0.000 0.507 93 Y N -1.363 118.935 120.300 -0.003 0.000 2.494 93 Y HA 0.402 4.952 4.550 0.000 0.000 0.271 93 Y C 0.451 176.350 175.900 -0.003 0.000 1.113 93 Y CA -0.388 57.710 58.100 -0.003 0.000 1.240 93 Y CB 1.016 39.474 38.460 -0.003 0.000 1.268 93 Y HN -0.062 nan 8.280 nan 0.000 0.510 94 E N 0.000 120.284 120.200 0.140 0.000 0.000 94 E HA 0.000 4.350 4.350 0.000 0.000 0.000 94 E CA 0.000 56.447 56.400 0.078 0.000 0.000 94 E CB 0.000 29.742 29.700 0.070 0.000 0.000 94 E HN 0.000 nan 8.360 nan 0.000 0.000