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 2ko4_1_B DATA FIRST_RESID 101 DATA SEQUENCE STDSTPMFEY ENLEDNSKEW TSLFDNDIPV TTDD 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 101 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 101 S C 0.000 174.590 174.600 -0.017 0.000 1.055 101 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 101 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 102 T N 1.149 115.691 114.554 -0.019 0.000 3.004 102 T HA 0.075 4.412 4.350 -0.021 0.000 0.243 102 T C -0.240 174.442 174.700 -0.030 0.000 1.020 102 T CA 0.233 62.319 62.100 -0.023 0.000 1.145 102 T CB 0.273 69.128 68.868 -0.022 0.000 0.876 102 T HN 0.215 8.443 8.240 -0.019 0.000 0.449 103 D N 1.334 121.715 120.400 -0.032 0.000 10.050 103 D HA -0.137 4.480 4.640 -0.039 0.000 0.307 103 D C -0.041 176.229 176.300 -0.051 0.000 2.837 103 D CA 0.974 54.949 54.000 -0.042 0.000 2.563 103 D CB 0.686 41.459 40.800 -0.046 0.000 1.087 103 D HN 0.117 8.471 8.370 -0.028 0.000 0.825 104 S N 1.148 116.814 115.700 -0.056 0.000 2.460 104 S HA -0.101 4.334 4.470 -0.059 0.000 0.226 104 S C -0.165 174.381 174.600 -0.090 0.000 1.057 104 S CA 1.242 59.404 58.200 -0.063 0.000 0.948 104 S CB 0.485 63.654 63.200 -0.052 0.000 0.822 104 S HN 0.198 8.476 8.310 -0.052 0.000 0.512 105 T N 1.155 115.648 114.554 -0.101 0.000 2.900 105 T HA 0.351 4.593 4.350 -0.179 0.000 0.295 105 T C -1.610 172.988 174.700 -0.170 0.000 1.044 105 T CA -2.788 59.222 62.100 -0.149 0.000 0.995 105 T CB 1.719 70.507 68.868 -0.133 0.000 1.072 105 T HN -0.597 7.593 8.240 -0.083 0.000 0.473 106 P HA 0.061 4.379 4.420 -0.170 0.000 0.214 106 P C -0.234 176.956 177.300 -0.184 0.000 1.162 106 P CA 0.995 63.935 63.100 -0.266 0.000 0.871 106 P CB 1.036 32.440 31.700 -0.493 0.000 0.783 107 M N -6.729 112.732 119.600 -0.233 0.000 1.624 107 M HA -0.066 4.395 4.480 -0.032 0.000 0.334 107 M C -1.815 174.505 176.300 0.034 0.000 0.880 107 M CA 0.420 55.694 55.300 -0.043 0.000 1.111 107 M CB 0.686 33.331 32.600 0.076 0.000 2.233 107 M HN -0.514 7.524 8.290 -0.420 0.000 0.887 108 F N -1.909 118.041 119.950 -0.001 0.000 2.594 108 F HA 0.489 5.026 4.527 0.017 0.000 0.335 108 F C -1.078 174.713 175.800 -0.015 0.000 1.058 108 F CA -1.216 56.788 58.000 0.008 0.000 0.981 108 F CB 0.740 39.754 39.000 0.022 0.000 1.289 108 F HN -0.669 7.220 8.300 -0.685 0.000 0.490 109 E N -0.623 119.710 120.200 0.221 0.000 2.121 109 E HA -0.092 4.183 4.350 -0.125 0.000 0.194 109 E C -0.456 176.138 176.600 -0.011 0.000 0.940 109 E CA -0.011 56.391 56.400 0.004 0.000 0.884 109 E CB 0.902 30.602 29.700 0.001 0.000 0.874 109 E HN 0.170 8.732 8.360 0.337 0.000 0.471 110 Y N -0.336 120.104 120.300 0.234 0.000 2.419 110 Y HA 0.114 4.760 4.550 0.161 0.000 0.328 110 Y C -0.460 175.548 175.900 0.181 0.000 1.162 110 Y CA -0.694 57.512 58.100 0.176 0.000 1.174 110 Y CB 1.332 39.842 38.460 0.083 0.000 1.228 110 Y HN -0.408 8.134 8.280 0.438 0.000 0.473 111 E N 0.853 121.212 120.200 0.265 0.000 2.248 111 E HA 0.090 4.364 4.350 -0.127 0.000 0.272 111 E C -0.616 175.990 176.600 0.011 0.000 1.008 111 E CA -0.224 56.215 56.400 0.065 0.000 0.856 111 E CB 1.260 31.023 29.700 0.105 0.000 1.120 111 E HN 0.286 8.824 8.360 0.296 0.000 0.397 112 N N 0.845 119.492 118.700 -0.087 0.000 2.181 112 N HA -0.031 4.693 4.740 -0.028 0.000 0.207 112 N C -0.514 174.965 175.510 -0.051 0.000 1.182 112 N CA 0.371 53.383 53.050 -0.063 0.000 0.893 112 N CB 0.336 38.770 38.487 -0.089 0.000 1.032 112 N HN 0.180 8.452 8.380 -0.179 0.000 0.513 113 L N 0.475 121.664 121.223 -0.056 0.000 2.357 113 L HA 0.143 4.464 4.340 -0.032 0.000 0.273 113 L C -0.302 176.562 176.870 -0.010 0.000 1.080 113 L CA -0.404 54.415 54.840 -0.034 0.000 0.803 113 L CB 0.867 42.902 42.059 -0.040 0.000 1.174 113 L HN -0.450 7.734 8.230 -0.076 0.000 0.443 114 E N 1.030 121.227 120.200 -0.005 0.000 2.336 114 E HA 0.143 4.496 4.350 0.006 0.000 0.267 114 E C -1.494 175.107 176.600 0.001 0.000 0.906 114 E CA -0.633 55.768 56.400 0.002 0.000 0.781 114 E CB 2.127 31.828 29.700 0.002 0.000 1.261 114 E HN 0.142 8.497 8.360 -0.008 0.000 0.436 115 D N 2.280 122.680 120.400 -0.001 0.000 2.456 115 D HA 0.225 4.863 4.640 -0.002 0.000 0.287 115 D C -1.446 174.841 176.300 -0.022 0.000 1.186 115 D CA 0.216 54.212 54.000 -0.007 0.000 0.916 115 D CB -0.059 40.737 40.800 -0.007 0.000 1.029 115 D HN 0.324 8.693 8.370 -0.001 0.000 0.498 116 N N -0.337 118.352 118.700 -0.018 0.000 2.430 116 N HA 0.144 4.847 4.740 -0.062 0.000 0.235 116 N C 0.903 176.393 175.510 -0.034 0.000 1.108 116 N CA 0.578 53.607 53.050 -0.035 0.000 0.834 116 N CB 2.006 40.484 38.487 -0.016 0.000 1.430 116 N HN 0.232 8.610 8.380 -0.003 0.000 0.463 117 S N 0.972 116.688 115.700 0.027 0.000 2.478 117 S HA 0.054 4.619 4.470 0.158 0.000 0.222 117 S C 0.505 175.195 174.600 0.151 0.000 1.008 117 S CA 1.982 60.251 58.200 0.115 0.000 0.928 117 S CB 0.455 63.725 63.200 0.118 0.000 0.781 117 S HN 0.256 8.581 8.310 0.025 0.000 0.518 118 K N 0.446 120.883 120.400 0.062 0.000 2.458 118 K HA -0.009 4.374 4.320 0.106 0.000 0.194 118 K C 0.284 176.897 176.600 0.020 0.000 1.024 118 K CA 0.456 56.779 56.287 0.060 0.000 1.108 118 K CB -0.433 32.084 32.500 0.029 0.000 0.846 118 K HN 0.123 8.390 8.250 0.028 0.000 0.518 119 E N 0.053 120.207 120.200 -0.078 0.000 2.511 119 E HA -0.124 4.171 4.350 -0.091 0.000 0.196 119 E C 0.421 176.900 176.600 -0.202 0.000 1.066 119 E CA 1.289 57.585 56.400 -0.174 0.000 0.871 119 E CB -0.853 28.677 29.700 -0.282 0.000 0.863 119 E HN -0.064 8.145 8.360 -0.097 0.092 0.520 120 W N -2.260 119.051 121.300 0.019 0.000 2.658 120 W HA -0.071 4.632 4.660 0.073 0.000 0.263 120 W C 1.085 177.633 176.519 0.049 0.000 1.274 120 W CA 1.582 58.950 57.345 0.040 0.000 1.343 120 W CB 0.438 29.902 29.460 0.007 0.000 1.106 120 W HN -0.481 7.689 8.180 0.121 0.083 0.615 121 T N -4.089 110.571 114.554 0.176 0.000 3.067 121 T HA -0.101 4.237 4.350 -0.020 0.000 0.257 121 T C 1.545 176.337 174.700 0.153 0.000 1.105 121 T CA 2.535 64.682 62.100 0.078 0.000 1.104 121 T CB 0.386 69.253 68.868 -0.001 0.000 0.925 121 T HN -0.572 7.718 8.240 0.145 0.037 0.498 122 S N 2.101 117.869 115.700 0.113 0.000 2.387 122 S HA -0.094 4.423 4.470 0.079 0.000 0.226 122 S C 1.597 176.263 174.600 0.110 0.000 1.026 122 S CA 2.744 60.994 58.200 0.082 0.000 0.972 122 S CB 0.083 63.296 63.200 0.021 0.000 0.814 122 S HN -0.085 8.236 8.310 0.086 0.041 0.477 123 L N -3.584 117.723 121.223 0.140 0.000 2.610 123 L HA -0.052 4.332 4.340 0.072 0.000 0.232 123 L C 0.424 177.396 176.870 0.170 0.000 1.149 123 L CA 1.719 56.636 54.840 0.128 0.000 0.872 123 L CB -0.508 41.619 42.059 0.112 0.000 0.992 123 L HN -0.813 7.505 8.230 0.147 0.000 0.447 124 F N -2.974 117.013 119.950 0.062 0.000 2.569 124 F HA -0.108 4.456 4.527 0.062 0.000 0.295 124 F C 0.315 176.138 175.800 0.038 0.000 1.115 124 F CA 1.820 59.856 58.000 0.059 0.000 1.450 124 F CB 0.430 39.471 39.000 0.068 0.000 1.107 124 F HN -0.564 7.781 8.300 0.397 0.194 0.563 125 D N -2.219 118.292 120.400 0.186 0.000 2.349 125 D HA -0.007 4.701 4.640 0.113 0.000 0.224 125 D C -1.429 174.898 176.300 0.046 0.000 1.029 125 D CA 0.960 55.023 54.000 0.106 0.000 0.879 125 D CB 0.275 41.130 40.800 0.093 0.000 0.906 125 D HN -0.632 7.860 8.370 0.203 0.000 0.528 126 N N -2.027 116.688 118.700 0.025 0.000 2.408 126 N HA -0.286 4.450 4.740 -0.007 0.000 0.293 126 N C -1.368 174.147 175.510 0.009 0.000 1.433 126 N CA 1.084 54.134 53.050 -0.000 0.000 0.637 126 N CB -0.388 38.087 38.487 -0.019 0.000 0.941 126 N HN -0.467 7.853 8.380 0.036 0.081 0.499 127 D N -1.075 119.331 120.400 0.009 0.000 2.331 127 D HA 0.037 4.681 4.640 0.007 0.000 0.300 127 D C -0.522 175.779 176.300 0.002 0.000 1.090 127 D CA 0.742 54.747 54.000 0.007 0.000 0.905 127 D CB 1.333 42.139 40.800 0.011 0.000 1.600 127 D HN 0.391 8.767 8.370 0.009 0.000 0.511 128 I N -0.938 119.633 120.570 0.000 0.000 2.392 128 I HA 0.431 4.599 4.170 -0.003 0.000 0.295 128 I C -1.391 174.723 176.117 -0.004 0.000 0.985 128 I CA -3.777 57.522 61.300 -0.003 0.000 1.221 128 I CB 0.104 38.101 38.000 -0.005 0.000 1.366 128 I HN -0.672 7.540 8.210 0.003 0.000 0.467 129 P HA -0.022 4.394 4.420 -0.007 0.000 0.227 129 P C -1.158 176.140 177.300 -0.004 0.000 1.161 129 P CA 0.701 63.798 63.100 -0.005 0.000 0.788 129 P CB 0.060 31.758 31.700 -0.004 0.000 0.822 130 V N -5.218 114.695 119.914 -0.003 0.000 2.567 130 V HA 0.140 4.260 4.120 0.000 0.000 0.289 130 V C -0.029 176.066 176.094 0.002 0.000 1.049 130 V CA -0.021 62.278 62.300 -0.001 0.000 0.969 130 V CB 0.583 32.405 31.823 -0.002 0.000 0.995 130 V HN -0.627 7.529 8.190 -0.004 0.032 0.471 131 T N 0.247 114.806 114.554 0.007 0.000 3.130 131 T HA 0.093 4.452 4.350 0.015 0.000 0.288 131 T C 0.239 174.951 174.700 0.021 0.000 0.936 131 T CA 0.747 62.856 62.100 0.016 0.000 0.897 131 T CB 0.385 69.267 68.868 0.023 0.000 1.178 131 T HN 0.465 8.709 8.240 0.007 0.000 0.543 132 T N 0.812 115.374 114.554 0.015 0.000 2.983 132 T HA -0.026 4.338 4.350 0.024 0.000 0.250 132 T C 0.849 175.555 174.700 0.011 0.000 1.037 132 T CA 0.841 62.950 62.100 0.016 0.000 1.142 132 T CB 0.201 69.076 68.868 0.012 0.000 0.876 132 T HN -0.613 7.633 8.240 0.010 0.000 0.455 133 D N 0.229 120.631 120.400 0.004 0.000 2.262 133 D HA 0.014 4.654 4.640 0.001 0.000 0.212 133 D C -0.170 176.125 176.300 -0.008 0.000 0.964 133 D CA 0.825 54.824 54.000 -0.001 0.000 0.875 133 D CB -0.076 40.722 40.800 -0.002 0.000 0.996 133 D HN 0.108 8.481 8.370 0.004 0.000 0.497 134 D N 0.000 120.393 120.400 -0.011 0.000 6.856 134 D HA 0.000 4.621 4.640 -0.032 0.000 0.175 134 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 134 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 134 D HN 0.000 8.367 8.370 -0.006 0.000 0.683