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 2pg1_1_K DATA FIRST_RESID 110 DATA SEQUENCE IKLGMAKITQ VDFPPREIVT YTKETQTPV 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 110 I HA 0.000 nan 4.170 nan 0.000 0.288 110 I C 0.000 176.117 176.117 0.000 0.000 1.063 110 I CA 0.000 61.300 61.300 0.000 0.000 1.566 110 I CB 0.000 38.000 38.000 0.000 0.000 1.214 111 K N 5.538 125.938 120.400 0.000 0.000 2.249 111 K HA 0.871 5.191 4.320 0.001 0.000 0.280 111 K C -0.992 175.608 176.600 0.000 0.000 1.033 111 K CA -0.282 56.005 56.287 0.000 0.000 0.946 111 K CB 0.900 33.400 32.500 0.000 0.000 1.005 111 K HN 0.755 nan 8.250 nan 0.000 0.469 112 L N 2.359 123.582 121.223 0.000 0.000 2.341 112 L HA 0.727 5.067 4.340 0.001 0.000 0.267 112 L C 0.270 177.140 176.870 0.000 0.000 1.009 112 L CA -0.933 53.907 54.840 0.000 0.000 0.819 112 L CB 2.251 44.310 42.059 0.000 0.000 1.323 112 L HN 0.927 nan 8.230 nan 0.000 0.425 113 G N 1.159 109.959 108.800 0.000 0.000 2.559 113 G HA2 0.448 4.408 3.960 0.001 0.000 0.291 113 G HA3 0.448 4.408 3.960 0.001 0.000 0.291 113 G C -1.310 173.590 174.900 0.001 0.000 1.424 113 G CA -0.804 44.297 45.100 0.000 0.000 0.786 113 G HN 0.159 nan 8.290 nan 0.000 0.485 114 M N 0.741 120.341 119.600 0.001 0.000 2.240 114 M HA 0.532 5.012 4.480 0.001 0.000 0.333 114 M C 0.850 177.150 176.300 0.001 0.000 1.110 114 M CA -0.302 54.999 55.300 0.001 0.000 1.173 114 M CB 0.979 33.579 32.600 0.001 0.000 1.458 114 M HN 0.787 nan 8.290 nan 0.000 0.458 115 A N 3.257 126.078 122.820 0.001 0.000 2.247 115 A HA 0.534 4.855 4.320 0.001 0.000 0.313 115 A C 0.162 177.747 177.584 0.001 0.000 1.109 115 A CA -0.647 51.390 52.037 0.000 0.000 0.890 115 A CB 0.645 19.645 19.000 0.000 0.000 1.239 115 A HN 0.782 nan 8.150 nan 0.000 0.506 116 K N -0.723 119.678 120.400 0.000 0.000 2.149 116 K HA 0.373 4.694 4.320 0.001 0.000 0.245 116 K C -1.037 175.564 176.600 0.001 0.000 1.024 116 K CA 0.143 56.430 56.287 0.001 0.000 0.899 116 K CB 0.286 32.786 32.500 0.000 0.000 1.038 116 K HN 0.456 nan 8.250 nan 0.000 0.496 117 I N 0.574 121.145 120.570 0.002 0.000 2.437 117 I HA 0.157 4.327 4.170 0.001 0.000 0.298 117 I C -0.240 175.878 176.117 0.002 0.000 0.984 117 I CA 0.041 61.343 61.300 0.002 0.000 1.214 117 I CB 2.010 40.012 38.000 0.003 0.000 1.365 117 I HN 0.410 nan 8.210 nan 0.000 0.469 118 T N 5.722 120.277 114.554 0.003 0.000 2.840 118 T HA 0.480 4.830 4.350 0.001 0.000 0.287 118 T C -0.676 174.026 174.700 0.004 0.000 0.991 118 T CA -0.743 61.358 62.100 0.002 0.000 0.964 118 T CB 0.995 69.863 68.868 0.000 0.000 0.954 118 T HN 0.457 nan 8.240 nan 0.000 0.438 119 Q N 1.680 121.484 119.800 0.006 0.000 2.377 119 Q HA 0.735 5.075 4.340 0.001 0.000 0.271 119 Q C -1.159 174.848 176.000 0.012 0.000 1.077 119 Q CA -1.081 54.728 55.803 0.010 0.000 0.820 119 Q CB 2.955 31.701 28.738 0.013 0.000 1.347 119 Q HN 0.367 nan 8.270 nan 0.000 0.444 120 V N 1.519 121.444 119.914 0.018 0.000 2.448 120 V HA 0.289 4.409 4.120 0.001 0.000 0.295 120 V C -0.985 175.138 176.094 0.049 0.000 1.025 120 V CA -0.619 61.694 62.300 0.022 0.000 0.859 120 V CB 1.798 33.629 31.823 0.013 0.000 0.988 120 V HN 0.705 nan 8.190 nan 0.000 0.431 121 D N 3.949 124.387 120.400 0.064 0.000 2.440 121 D HA 0.267 4.907 4.640 0.001 0.000 0.252 121 D C -1.121 175.289 176.300 0.183 0.000 1.180 121 D CA -0.288 53.770 54.000 0.097 0.000 0.894 121 D CB 0.988 41.827 40.800 0.065 0.000 1.111 121 D HN 0.441 nan 8.370 nan 0.000 0.544 122 F N 5.822 125.771 119.950 -0.001 0.000 2.291 122 F HA 0.376 4.903 4.527 -0.000 0.000 0.368 122 F C -1.740 174.059 175.800 -0.002 0.000 1.085 122 F CA -1.962 56.037 58.000 -0.001 0.000 1.165 122 F CB 0.896 39.896 39.000 -0.001 0.000 1.429 122 F HN 0.211 nan 8.300 nan 0.000 0.503 123 P HA 0.161 nan 4.420 nan 0.000 0.270 123 P C -2.755 174.433 177.300 -0.187 0.000 1.223 123 P CA -0.926 62.148 63.100 -0.044 0.000 0.785 123 P CB -0.087 31.619 31.700 0.009 0.000 0.923 124 P HA 0.246 nan 4.420 nan 0.000 0.271 124 P C -0.471 176.747 177.300 -0.137 0.000 1.216 124 P CA 0.023 63.029 63.100 -0.158 0.000 0.771 124 P CB 0.368 32.010 31.700 -0.097 0.000 0.864 125 R N 0.596 121.002 120.500 -0.156 0.000 2.538 125 R HA 0.462 4.802 4.340 0.001 0.000 0.292 125 R C -0.949 175.297 176.300 -0.090 0.000 1.008 125 R CA -0.852 55.183 56.100 -0.108 0.000 0.896 125 R CB 1.464 31.700 30.300 -0.107 0.000 1.187 125 R HN 0.273 nan 8.270 nan 0.000 0.440 126 E N 3.898 124.057 120.200 -0.068 0.000 2.328 126 E HA 0.074 4.424 4.350 0.001 0.000 0.265 126 E C -0.084 176.476 176.600 -0.066 0.000 1.057 126 E CA -0.154 56.208 56.400 -0.064 0.000 0.916 126 E CB 0.653 30.320 29.700 -0.056 0.000 0.993 126 E HN 0.419 nan 8.360 nan 0.000 0.446 127 I N 3.485 124.016 120.570 -0.066 0.000 2.742 127 I HA -0.078 4.092 4.170 0.001 0.000 0.287 127 I C 0.083 176.148 176.117 -0.087 0.000 1.186 127 I CA -0.117 61.146 61.300 -0.062 0.000 1.417 127 I CB 0.019 37.989 38.000 -0.049 0.000 1.377 127 I HN 0.183 nan 8.210 nan 0.000 0.556 128 V N 6.363 126.214 119.914 -0.106 0.000 2.455 128 V HA 0.223 4.344 4.120 0.001 0.000 0.273 128 V C 0.693 176.622 176.094 -0.275 0.000 1.045 128 V CA -0.179 62.000 62.300 -0.202 0.000 0.976 128 V CB 0.755 32.445 31.823 -0.222 0.000 0.993 128 V HN 0.937 nan 8.190 nan 0.000 0.475 129 T N 2.226 116.580 114.554 -0.333 0.000 2.926 129 T HA 0.780 5.130 4.350 0.001 0.000 0.289 129 T C -1.031 173.399 174.700 -0.450 0.000 1.054 129 T CA -0.763 61.173 62.100 -0.273 0.000 1.015 129 T CB 1.671 70.480 68.868 -0.099 0.000 1.167 129 T HN 0.309 nan 8.240 nan 0.000 0.526 130 Y N -0.815 119.485 120.300 0.001 0.000 2.562 130 Y HA 0.648 5.199 4.550 0.001 0.000 0.343 130 Y C 0.430 176.331 175.900 0.000 0.000 1.025 130 Y CA -0.957 57.143 58.100 0.001 0.000 1.082 130 Y CB 2.651 41.112 38.460 0.002 0.000 1.264 130 Y HN 0.692 nan 8.280 nan 0.000 0.478 131 T N 3.285 117.948 114.554 0.182 0.000 2.824 131 T HA 0.488 4.838 4.350 0.001 0.000 0.282 131 T C -0.791 173.960 174.700 0.085 0.000 0.993 131 T CA -1.059 61.099 62.100 0.097 0.000 0.967 131 T CB 0.837 69.740 68.868 0.059 0.000 0.960 131 T HN 0.276 nan 8.240 nan 0.000 0.441 132 K N 2.385 122.818 120.400 0.056 0.000 2.395 132 K HA 0.526 4.846 4.320 0.001 0.000 0.247 132 K C -0.510 176.103 176.600 0.022 0.000 0.973 132 K CA -0.901 55.406 56.287 0.033 0.000 0.828 132 K CB 2.637 35.150 32.500 0.022 0.000 1.272 132 K HN 0.824 nan 8.250 nan 0.000 0.439 133 E N -0.299 119.909 120.200 0.014 0.000 2.266 133 E HA 0.520 4.871 4.350 0.001 0.000 0.268 133 E C -0.879 175.725 176.600 0.006 0.000 0.879 133 E CA -0.901 55.505 56.400 0.010 0.000 0.762 133 E CB 1.865 31.571 29.700 0.010 0.000 1.199 133 E HN 0.560 nan 8.360 nan 0.000 0.422 134 T N -0.088 114.469 114.554 0.005 0.000 2.906 134 T HA 0.555 4.906 4.350 0.001 0.000 0.295 134 T C -0.721 173.981 174.700 0.002 0.000 1.061 134 T CA -0.911 61.190 62.100 0.002 0.000 1.000 134 T CB 1.982 70.851 68.868 0.002 0.000 1.103 134 T HN 0.430 nan 8.240 nan 0.000 0.486 135 Q N 1.662 121.462 119.800 0.001 0.000 2.275 135 Q HA 0.445 4.786 4.340 0.001 0.000 0.258 135 Q C -0.587 175.413 176.000 0.000 0.000 0.960 135 Q CA -0.372 55.432 55.803 0.001 0.000 0.801 135 Q CB 1.615 30.354 28.738 0.001 0.000 1.302 135 Q HN 1.046 nan 8.270 nan 0.000 0.433 136 T N 2.578 117.132 114.554 0.001 0.000 2.926 136 T HA 0.479 4.830 4.350 0.001 0.000 0.307 136 T C -1.789 172.911 174.700 0.000 0.000 1.059 136 T CA -0.961 61.139 62.100 0.000 0.000 1.122 136 T CB 0.122 68.990 68.868 0.000 0.000 0.972 136 T HN 0.546 nan 8.240 nan 0.000 0.545 137 P HA 0.559 nan 4.420 nan 0.000 0.272 137 P C -0.426 176.874 177.300 -0.000 0.000 1.223 137 P CA -0.306 62.794 63.100 -0.000 0.000 0.784 137 P CB 0.545 32.245 31.700 -0.001 0.000 0.923 138 V N 0.000 119.914 119.914 -0.000 0.000 0.000 138 V HA 0.000 4.120 4.120 0.001 0.000 0.000 138 V CA 0.000 62.300 62.300 0.000 0.000 0.000 138 V CB 0.000 nan 31.823 nan 0.000 0.000 138 V HN 0.000 nan 8.190 nan 0.000 0.000