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_C DATA FIRST_RESID 58 DATA SEQUENCE ENPEIELLRL ELAEMKEKYE AIVEENKKLK AKLAQYE 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 58 E HA 0.000 nan 4.350 nan 0.000 0.291 58 E C 0.000 176.599 176.600 -0.001 0.000 1.382 58 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 58 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 59 N N 2.349 121.048 118.700 -0.001 0.000 2.457 59 N HA 0.255 4.995 4.740 0.000 0.000 0.250 59 N C -2.096 173.413 175.510 -0.001 0.000 0.982 59 N CA -1.936 51.113 53.050 -0.001 0.000 0.941 59 N CB 1.424 39.910 38.487 -0.002 0.000 1.120 59 N HN 0.115 nan 8.380 nan 0.000 0.505 60 P HA -0.118 nan 4.420 nan 0.000 0.219 60 P C 0.858 178.157 177.300 -0.002 0.000 1.146 60 P CA 1.020 64.120 63.100 -0.001 0.000 0.808 60 P CB 0.524 32.223 31.700 -0.001 0.000 0.779 61 E N -0.551 119.648 120.200 -0.002 0.000 2.107 61 E HA -0.130 4.220 4.350 0.000 0.000 0.191 61 E C 1.912 178.511 176.600 -0.003 0.000 0.982 61 E CA 0.923 57.322 56.400 -0.002 0.000 0.809 61 E CB -0.759 28.939 29.700 -0.003 0.000 0.756 61 E HN 0.010 nan 8.360 nan 0.000 0.459 62 I N 1.262 121.830 120.570 -0.003 0.000 2.133 62 I HA -0.197 3.973 4.170 0.000 0.000 0.238 62 I C 1.973 178.089 176.117 -0.003 0.000 1.074 62 I CA 1.307 62.605 61.300 -0.003 0.000 1.342 62 I CB -1.060 36.938 38.000 -0.003 0.000 1.053 62 I HN 0.223 nan 8.210 nan 0.000 0.404 63 E N 0.531 120.730 120.200 -0.002 0.000 2.209 63 E HA -0.225 4.125 4.350 0.000 0.000 0.196 63 E C 2.090 178.689 176.600 -0.001 0.000 0.993 63 E CA 0.886 57.285 56.400 -0.001 0.000 0.819 63 E CB -0.490 29.209 29.700 -0.001 0.000 0.745 63 E HN 0.350 nan 8.360 nan 0.000 0.477 64 L N 0.186 121.408 121.223 -0.002 0.000 2.179 64 L HA -0.020 4.320 4.340 0.000 0.000 0.208 64 L C 2.090 178.958 176.870 -0.003 0.000 1.096 64 L CA 1.087 55.926 54.840 -0.002 0.000 0.779 64 L CB -0.250 41.808 42.059 -0.002 0.000 0.922 64 L HN 0.030 nan 8.230 nan 0.000 0.443 65 L N -0.955 120.266 121.223 -0.004 0.000 2.109 65 L HA -0.119 4.221 4.340 0.000 0.000 0.207 65 L C 2.670 179.537 176.870 -0.006 0.000 1.086 65 L CA 1.002 55.839 54.840 -0.006 0.000 0.760 65 L CB -0.367 41.688 42.059 -0.007 0.000 0.910 65 L HN 0.197 nan 8.230 nan 0.000 0.437 66 R N -0.409 120.088 120.500 -0.004 0.000 2.090 66 R HA -0.092 4.248 4.340 0.000 0.000 0.228 66 R C 2.278 178.577 176.300 -0.001 0.000 1.110 66 R CA 0.882 56.980 56.100 -0.003 0.000 0.973 66 R CB -0.214 30.085 30.300 -0.002 0.000 0.869 66 R HN 0.299 nan 8.270 nan 0.000 0.440 67 L N 1.148 122.371 121.223 -0.001 0.000 1.994 67 L HA -0.202 4.138 4.340 0.000 0.000 0.208 67 L C 1.920 178.790 176.870 0.002 0.000 1.071 67 L CA 1.723 56.564 54.840 0.001 0.000 0.745 67 L CB -0.217 41.843 42.059 0.001 0.000 0.892 67 L HN 0.277 nan 8.230 nan 0.000 0.431 68 E N -0.261 119.939 120.200 -0.000 0.000 2.160 68 E HA -0.259 4.091 4.350 0.000 0.000 0.195 68 E C 2.281 178.879 176.600 -0.002 0.000 0.991 68 E CA 1.046 57.445 56.400 -0.001 0.000 0.810 68 E CB -0.059 29.639 29.700 -0.004 0.000 0.742 68 E HN 0.505 nan 8.360 nan 0.000 0.466 69 L N 0.392 121.612 121.223 -0.005 0.000 2.027 69 L HA -0.165 4.175 4.340 0.000 0.000 0.206 69 L C 2.585 179.455 176.870 -0.001 0.000 1.074 69 L CA 1.007 55.841 54.840 -0.008 0.000 0.745 69 L CB -0.412 41.640 42.059 -0.011 0.000 0.898 69 L HN 0.149 nan 8.230 nan 0.000 0.433 70 A N -0.677 122.145 122.820 0.004 0.000 1.908 70 A HA -0.210 4.110 4.320 0.000 0.000 0.218 70 A C 2.187 179.781 177.584 0.016 0.000 1.181 70 A CA 1.552 53.595 52.037 0.010 0.000 0.627 70 A CB -0.350 18.655 19.000 0.008 0.000 0.818 70 A HN 0.358 nan 8.150 nan 0.000 0.445 71 E N -1.110 119.098 120.200 0.014 0.000 2.046 71 E HA -0.145 4.205 4.350 0.000 0.000 0.190 71 E C 1.927 178.543 176.600 0.027 0.000 0.982 71 E CA 1.340 57.752 56.400 0.019 0.000 0.800 71 E CB -0.374 29.334 29.700 0.014 0.000 0.756 71 E HN 0.574 nan 8.360 nan 0.000 0.449 72 M N 1.288 120.901 119.600 0.021 0.000 2.267 72 M HA -0.167 4.313 4.480 0.000 0.000 0.263 72 M C 1.973 178.306 176.300 0.055 0.000 1.063 72 M CA 1.441 56.757 55.300 0.027 0.000 1.090 72 M CB -0.046 32.554 32.600 0.000 0.000 1.392 72 M HN -0.107 nan 8.290 nan 0.000 0.422 73 K N -0.298 120.131 120.400 0.049 0.000 2.031 73 K HA -0.124 4.196 4.320 0.000 0.000 0.205 73 K C 1.689 178.356 176.600 0.112 0.000 1.049 73 K CA 1.530 57.868 56.287 0.085 0.000 0.939 73 K CB -0.126 32.404 32.500 0.051 0.000 0.717 73 K HN 0.434 nan 8.250 nan 0.000 0.438 74 E N 0.445 120.686 120.200 0.068 0.000 2.204 74 E HA -0.181 4.169 4.350 0.000 0.000 0.195 74 E C 1.857 178.492 176.600 0.057 0.000 0.990 74 E CA 1.065 57.497 56.400 0.053 0.000 0.821 74 E CB 0.112 29.832 29.700 0.033 0.000 0.750 74 E HN 0.294 nan 8.360 nan 0.000 0.477 75 K N 0.010 120.454 120.400 0.073 0.000 2.116 75 K HA -0.111 4.209 4.320 0.000 0.000 0.203 75 K C 1.953 178.616 176.600 0.106 0.000 1.052 75 K CA 0.720 57.049 56.287 0.071 0.000 0.952 75 K CB -0.115 32.425 32.500 0.066 0.000 0.729 75 K HN 0.167 nan 8.250 nan 0.000 0.446 76 Y N 1.989 122.289 120.300 0.000 0.000 2.145 76 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 76 Y C 1.963 177.863 175.900 0.001 0.000 1.145 76 Y CA 1.451 59.551 58.100 0.000 0.000 1.148 76 Y CB 0.236 38.696 38.460 0.000 0.000 0.981 76 Y HN 0.012 nan 8.280 nan 0.000 0.507 77 E N 0.508 120.696 120.200 -0.019 0.000 2.058 77 E HA -0.248 4.102 4.350 0.000 0.000 0.194 77 E C 2.288 178.817 176.600 -0.119 0.000 0.997 77 E CA 1.500 57.834 56.400 -0.109 0.000 0.801 77 E CB -0.574 29.117 29.700 -0.014 0.000 0.746 77 E HN 0.584 nan 8.360 nan 0.000 0.450 78 A N 0.929 123.715 122.820 -0.057 0.000 1.883 78 A HA -0.199 4.121 4.320 0.000 0.000 0.217 78 A C 2.312 179.856 177.584 -0.067 0.000 1.186 78 A CA 1.836 53.845 52.037 -0.046 0.000 0.624 78 A CB -0.993 17.998 19.000 -0.014 0.000 0.822 78 A HN 0.447 nan 8.150 nan 0.000 0.444 79 I N -2.791 117.731 120.570 -0.080 0.000 2.439 79 I HA -0.082 4.088 4.170 0.000 0.000 0.251 79 I C 1.920 177.955 176.117 -0.138 0.000 1.139 79 I CA 1.188 62.440 61.300 -0.081 0.000 1.438 79 I CB -0.527 37.448 38.000 -0.041 0.000 1.085 79 I HN 0.040 nan 8.210 nan 0.000 0.427 80 V N 1.841 121.604 119.914 -0.252 0.000 2.307 80 V HA -0.275 3.845 4.120 0.000 0.000 0.245 80 V C 2.732 178.739 176.094 -0.145 0.000 1.045 80 V CA 2.455 64.594 62.300 -0.267 0.000 1.024 80 V CB -0.815 30.759 31.823 -0.414 0.000 0.651 80 V HN 0.589 nan 8.190 nan 0.000 0.449 81 E N 0.005 120.133 120.200 -0.119 0.000 2.204 81 E HA -0.280 4.070 4.350 0.000 0.000 0.195 81 E C 2.044 178.612 176.600 -0.053 0.000 0.990 81 E CA 1.309 57.666 56.400 -0.072 0.000 0.821 81 E CB 0.026 29.692 29.700 -0.056 0.000 0.750 81 E HN 0.617 nan 8.360 nan 0.000 0.477 82 E N 0.312 120.478 120.200 -0.056 0.000 2.299 82 E HA -0.102 4.248 4.350 0.000 0.000 0.193 82 E C 1.528 178.107 176.600 -0.036 0.000 0.998 82 E CA 0.980 57.357 56.400 -0.038 0.000 0.851 82 E CB -0.099 29.581 29.700 -0.033 0.000 0.795 82 E HN 0.258 nan 8.360 nan 0.000 0.492 83 N N -0.218 118.452 118.700 -0.049 0.000 2.250 83 N HA -0.091 4.649 4.740 0.000 0.000 0.181 83 N C 1.306 176.799 175.510 -0.029 0.000 1.017 83 N CA 1.062 54.089 53.050 -0.040 0.000 0.866 83 N CB 0.150 38.605 38.487 -0.053 0.000 0.985 83 N HN -0.085 nan 8.380 nan 0.000 0.429 84 K N 0.965 121.345 120.400 -0.034 0.000 2.097 84 K HA -0.077 4.243 4.320 0.000 0.000 0.205 84 K C 1.845 178.438 176.600 -0.011 0.000 1.050 84 K CA 0.838 57.111 56.287 -0.022 0.000 0.938 84 K CB -0.422 32.062 32.500 -0.027 0.000 0.718 84 K HN 0.292 nan 8.250 nan 0.000 0.442 85 K N 0.588 120.980 120.400 -0.014 0.000 2.032 85 K HA -0.130 4.190 4.320 0.000 0.000 0.209 85 K C 2.038 178.641 176.600 0.004 0.000 1.048 85 K CA 0.968 57.252 56.287 -0.004 0.000 0.927 85 K CB -0.019 32.476 32.500 -0.008 0.000 0.712 85 K HN -0.107 nan 8.250 nan 0.000 0.441 86 L N 1.531 122.752 121.223 -0.003 0.000 1.994 86 L HA -0.158 4.182 4.340 0.000 0.000 0.208 86 L C 2.127 179.002 176.870 0.009 0.000 1.071 86 L CA 1.764 56.603 54.840 -0.002 0.000 0.745 86 L CB -0.625 41.426 42.059 -0.012 0.000 0.892 86 L HN 0.087 nan 8.230 nan 0.000 0.431 87 K N -0.754 119.650 120.400 0.006 0.000 2.074 87 K HA -0.220 4.100 4.320 0.000 0.000 0.209 87 K C 2.103 178.721 176.600 0.029 0.000 1.048 87 K CA 1.519 57.814 56.287 0.013 0.000 0.926 87 K CB -0.381 32.123 32.500 0.006 0.000 0.713 87 K HN 0.354 nan 8.250 nan 0.000 0.444 88 A N 1.815 124.652 122.820 0.027 0.000 1.845 88 A HA -0.244 4.076 4.320 0.000 0.000 0.215 88 A C 2.075 179.700 177.584 0.068 0.000 1.195 88 A CA 1.853 53.911 52.037 0.035 0.000 0.616 88 A CB -0.522 18.492 19.000 0.023 0.000 0.832 88 A HN 0.253 nan 8.150 nan 0.000 0.443 89 K N -0.850 119.599 120.400 0.081 0.000 2.074 89 K HA -0.189 4.131 4.320 0.000 0.000 0.209 89 K C 1.862 178.621 176.600 0.265 0.000 1.048 89 K CA 1.803 58.184 56.287 0.158 0.000 0.926 89 K CB -0.308 32.263 32.500 0.118 0.000 0.713 89 K HN 0.341 nan 8.250 nan 0.000 0.444 90 L N 0.710 122.020 121.223 0.145 0.000 2.201 90 L HA -0.004 4.336 4.340 0.000 0.000 0.212 90 L C 2.054 179.037 176.870 0.189 0.000 1.105 90 L CA 1.676 56.603 54.840 0.145 0.000 0.775 90 L CB -0.435 41.644 42.059 0.033 0.000 0.913 90 L HN 0.214 nan 8.230 nan 0.000 0.440 91 A N -1.141 121.755 122.820 0.126 0.000 1.969 91 A HA -0.211 4.109 4.320 0.000 0.000 0.218 91 A C 2.144 179.769 177.584 0.069 0.000 1.169 91 A CA 1.555 53.640 52.037 0.080 0.000 0.635 91 A CB -0.426 18.601 19.000 0.044 0.000 0.810 91 A HN 0.648 nan 8.150 nan 0.000 0.445 92 Q N -1.771 118.069 119.800 0.065 0.000 2.230 92 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 92 Q C 0.875 176.798 176.000 -0.129 0.000 0.963 92 Q CA 1.217 56.977 55.803 -0.073 0.000 0.866 92 Q CB -0.173 28.457 28.738 -0.180 0.000 0.931 92 Q HN 0.886 nan 8.270 nan 0.000 0.452 93 Y N 0.576 120.875 120.300 -0.003 0.000 2.466 93 Y HA 0.116 4.666 4.550 0.000 0.000 0.272 93 Y C 0.860 176.759 175.900 -0.002 0.000 1.169 93 Y CA -0.014 58.085 58.100 -0.002 0.000 1.285 93 Y CB 0.367 38.826 38.460 -0.002 0.000 1.078 93 Y HN -0.051 nan 8.280 nan 0.000 0.523 94 E N 0.000 120.277 120.200 0.128 0.000 2.725 94 E HA 0.000 4.350 4.350 0.000 0.000 0.291 94 E CA 0.000 56.446 56.400 0.076 0.000 0.976 94 E CB 0.000 29.735 29.700 0.058 0.000 0.812 94 E HN 0.000 nan 8.360 nan 0.000 0.440