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 2v52_1_M DATA FIRST_RESID 111 DATA SEQUENCE RARTEDYLKR KIRSRPERAE LVRMHILEET 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 111 R HA 0.000 nan 4.340 nan 0.000 0.208 111 R C 0.000 176.310 176.300 0.017 0.000 0.893 111 R CA 0.000 56.107 56.100 0.012 0.000 0.921 111 R CB 0.000 30.305 30.300 0.009 0.000 0.687 112 A N 1.717 124.550 122.820 0.022 0.000 2.498 112 A HA 0.385 4.705 4.320 0.000 0.000 0.239 112 A C 1.383 178.983 177.584 0.027 0.000 1.068 112 A CA 0.793 52.849 52.037 0.032 0.000 0.766 112 A CB 0.508 19.534 19.000 0.043 0.000 1.003 112 A HN 1.010 nan 8.150 nan 0.000 0.497 113 R N 1.221 121.742 120.500 0.035 0.000 2.120 113 R HA 0.120 4.460 4.340 0.000 0.000 0.234 113 R C 0.913 177.220 176.300 0.011 0.000 1.123 113 R CA 2.123 58.239 56.100 0.026 0.000 0.975 113 R CB -1.306 29.017 30.300 0.038 0.000 0.866 113 R HN 1.073 nan 8.270 nan 0.000 0.446 114 T N -2.348 112.212 114.554 0.010 0.000 2.896 114 T HA 0.448 4.798 4.350 0.000 0.000 0.297 114 T C -0.277 174.400 174.700 -0.037 0.000 1.108 114 T CA -0.585 61.490 62.100 -0.042 0.000 1.004 114 T CB 2.111 70.896 68.868 -0.138 0.000 1.159 114 T HN 0.307 nan 8.240 nan 0.000 0.499 115 E N -0.070 120.095 120.200 -0.058 0.000 2.479 115 E HA 0.025 4.375 4.350 0.000 0.000 0.193 115 E C 0.687 177.235 176.600 -0.087 0.000 1.049 115 E CA -0.034 56.339 56.400 -0.045 0.000 0.870 115 E CB 0.132 29.812 29.700 -0.033 0.000 0.944 115 E HN 0.484 nan 8.360 nan 0.000 0.492 116 D N 0.356 120.639 120.400 -0.196 0.000 2.123 116 D HA -0.191 4.450 4.640 0.000 0.000 0.196 116 D C 1.308 177.454 176.300 -0.256 0.000 0.992 116 D CA 1.366 55.188 54.000 -0.296 0.000 0.833 116 D CB -0.159 40.344 40.800 -0.494 0.000 0.954 116 D HN 0.384 nan 8.370 nan 0.000 0.455 117 Y N 0.014 120.313 120.300 -0.000 0.000 2.337 117 Y HA -0.025 4.525 4.550 0.000 0.000 0.293 117 Y C 2.207 178.106 175.900 -0.000 0.000 1.123 117 Y CA -0.197 57.903 58.100 -0.000 0.000 1.201 117 Y CB -0.186 38.274 38.460 -0.000 0.000 1.011 117 Y HN -0.067 nan 8.280 nan 0.000 0.545 118 L N 1.167 122.456 121.223 0.111 0.000 2.017 118 L HA -0.212 4.128 4.340 0.000 0.000 0.208 118 L C 2.332 179.225 176.870 0.038 0.000 1.073 118 L CA 1.881 56.759 54.840 0.065 0.000 0.745 118 L CB -0.647 41.436 42.059 0.040 0.000 0.894 118 L HN 0.093 nan 8.230 nan 0.000 0.432 119 K N -0.768 119.641 120.400 0.014 0.000 2.057 119 K HA -0.196 4.124 4.320 0.000 0.000 0.207 119 K C 2.281 178.891 176.600 0.018 0.000 1.049 119 K CA 1.484 57.774 56.287 0.005 0.000 0.931 119 K CB -0.101 32.389 32.500 -0.017 0.000 0.714 119 K HN 0.323 nan 8.250 nan 0.000 0.440 120 R N 0.276 120.796 120.500 0.033 0.000 2.096 120 R HA -0.084 4.256 4.340 0.000 0.000 0.235 120 R C 2.221 178.550 176.300 0.049 0.000 1.127 120 R CA 1.230 57.359 56.100 0.050 0.000 0.968 120 R CB -0.052 30.305 30.300 0.095 0.000 0.861 120 R HN 0.093 nan 8.270 nan 0.000 0.440 121 K N 0.631 121.066 120.400 0.058 0.000 2.103 121 K HA -0.050 4.271 4.320 0.000 0.000 0.204 121 K C 2.079 178.696 176.600 0.028 0.000 1.052 121 K CA 1.062 57.375 56.287 0.043 0.000 0.945 121 K CB -0.195 32.334 32.500 0.048 0.000 0.722 121 K HN 0.245 nan 8.250 nan 0.000 0.443 122 I N 0.790 121.375 120.570 0.025 0.000 2.252 122 I HA -0.212 3.958 4.170 0.000 0.000 0.245 122 I C 2.404 178.528 176.117 0.012 0.000 1.102 122 I CA 1.005 62.314 61.300 0.016 0.000 1.385 122 I CB -0.160 37.848 38.000 0.013 0.000 1.064 122 I HN 0.107 nan 8.210 nan 0.000 0.414 123 R N 0.531 121.039 120.500 0.014 0.000 2.120 123 R HA -0.105 4.235 4.340 0.000 0.000 0.234 123 R C 1.806 178.113 176.300 0.011 0.000 1.123 123 R CA 1.703 57.810 56.100 0.010 0.000 0.975 123 R CB -0.265 30.041 30.300 0.011 0.000 0.866 123 R HN 0.413 nan 8.270 nan 0.000 0.446 124 S N 0.078 115.786 115.700 0.014 0.000 2.574 124 S HA 0.136 4.606 4.470 0.000 0.000 0.242 124 S C 0.436 175.042 174.600 0.009 0.000 0.982 124 S CA -0.693 57.514 58.200 0.011 0.000 0.977 124 S CB 0.167 63.376 63.200 0.015 0.000 0.814 124 S HN 0.128 nan 8.310 nan 0.000 0.464 125 R N 2.577 123.082 120.500 0.008 0.000 2.538 125 R HA 0.205 4.545 4.340 0.000 0.000 0.282 125 R C -2.445 173.856 176.300 0.002 0.000 1.009 125 R CA -0.960 55.143 56.100 0.006 0.000 1.063 125 R CB -0.089 30.215 30.300 0.006 0.000 0.945 125 R HN 0.160 nan 8.270 nan 0.000 0.414 126 P HA 0.117 nan 4.420 nan 0.000 0.272 126 P C -0.718 176.579 177.300 -0.005 0.000 1.223 126 P CA 0.046 63.143 63.100 -0.004 0.000 0.784 126 P CB 0.568 32.264 31.700 -0.007 0.000 0.923 127 E N 1.458 121.654 120.200 -0.007 0.000 2.398 127 E HA -0.008 4.342 4.350 0.000 0.000 0.263 127 E C 1.223 177.817 176.600 -0.010 0.000 1.046 127 E CA -0.214 56.181 56.400 -0.008 0.000 0.908 127 E CB -0.014 29.681 29.700 -0.009 0.000 0.963 127 E HN 0.549 nan 8.360 nan 0.000 0.431 128 R N 0.869 121.364 120.500 -0.009 0.000 2.091 128 R HA -0.154 4.186 4.340 0.000 0.000 0.238 128 R C 2.457 178.747 176.300 -0.016 0.000 1.136 128 R CA 1.898 57.992 56.100 -0.010 0.000 0.959 128 R CB -0.491 29.806 30.300 -0.006 0.000 0.856 128 R HN 0.733 nan 8.270 nan 0.000 0.437 129 A N 0.617 123.427 122.820 -0.017 0.000 1.978 129 A HA -0.236 4.084 4.320 0.000 0.000 0.220 129 A C 1.965 179.528 177.584 -0.036 0.000 1.170 129 A CA 1.740 53.763 52.037 -0.024 0.000 0.636 129 A CB -0.489 18.500 19.000 -0.019 0.000 0.810 129 A HN 0.595 nan 8.150 nan 0.000 0.448 130 E N -0.640 119.540 120.200 -0.033 0.000 2.072 130 E HA -0.143 4.207 4.350 0.000 0.000 0.190 130 E C 1.742 178.310 176.600 -0.053 0.000 0.982 130 E CA 0.910 57.285 56.400 -0.042 0.000 0.803 130 E CB -0.151 29.532 29.700 -0.029 0.000 0.755 130 E HN 0.426 nan 8.360 nan 0.000 0.453 131 L N 0.386 121.586 121.223 -0.038 0.000 2.083 131 L HA -0.179 4.161 4.340 0.000 0.000 0.209 131 L C 2.339 179.176 176.870 -0.055 0.000 1.083 131 L CA 0.993 55.812 54.840 -0.036 0.000 0.752 131 L CB -0.472 41.577 42.059 -0.017 0.000 0.899 131 L HN 0.098 nan 8.230 nan 0.000 0.433 132 V N -0.819 119.061 119.914 -0.056 0.000 2.307 132 V HA -0.269 3.852 4.120 0.000 0.000 0.245 132 V C 2.665 178.657 176.094 -0.169 0.000 1.045 132 V CA 1.735 63.995 62.300 -0.067 0.000 1.024 132 V CB -0.633 31.168 31.823 -0.037 0.000 0.651 132 V HN 0.437 nan 8.190 nan 0.000 0.449 133 R N -0.206 120.192 120.500 -0.169 0.000 2.105 133 R HA -0.129 4.211 4.340 0.000 0.000 0.239 133 R C 2.112 178.149 176.300 -0.437 0.000 1.135 133 R CA 1.675 57.624 56.100 -0.251 0.000 0.967 133 R CB -0.187 30.031 30.300 -0.136 0.000 0.861 133 R HN 0.439 nan 8.270 nan 0.000 0.442 134 M N -0.813 118.615 119.600 -0.287 0.000 2.659 134 M HA 0.006 4.486 4.480 0.000 0.000 0.243 134 M C -0.421 175.779 176.300 -0.168 0.000 1.111 134 M CA 0.883 56.053 55.300 -0.216 0.000 1.070 134 M CB 0.008 32.563 32.600 -0.076 0.000 1.525 134 M HN 0.304 nan 8.290 nan 0.000 0.517 135 H N -2.286 116.784 119.070 0.000 0.000 2.936 135 H HA -0.170 4.386 4.556 0.000 0.000 0.276 135 H C 0.962 176.290 175.328 -0.000 0.000 1.216 135 H CA 0.514 56.562 56.048 -0.000 0.000 1.132 135 H CB -2.221 27.541 29.762 -0.000 0.000 1.303 135 H HN 0.434 nan 8.280 nan 0.000 0.370 136 I N -0.431 120.173 120.570 0.055 0.000 2.585 136 I HA -0.006 4.164 4.170 0.000 0.000 0.254 136 I C 1.048 177.183 176.117 0.031 0.000 1.129 136 I CA 0.779 62.102 61.300 0.038 0.000 1.455 136 I CB 0.271 38.281 38.000 0.016 0.000 1.111 136 I HN 0.096 nan 8.210 nan 0.000 0.433 137 L N 0.585 121.821 121.223 0.022 0.000 2.334 137 L HA 0.329 4.669 4.340 0.000 0.000 0.273 137 L C -0.061 176.828 176.870 0.033 0.000 1.013 137 L CA -0.600 54.252 54.840 0.020 0.000 0.816 137 L CB 1.971 44.033 42.059 0.007 0.000 1.278 137 L HN 0.024 nan 8.230 nan 0.000 0.431 138 E N 0.926 121.145 120.200 0.032 0.000 2.374 138 E HA 0.272 4.622 4.350 0.000 0.000 0.260 138 E C 0.005 176.620 176.600 0.026 0.000 1.101 138 E CA -0.149 56.273 56.400 0.037 0.000 0.907 138 E CB 0.705 30.422 29.700 0.028 0.000 1.014 138 E HN 0.643 nan 8.360 nan 0.000 0.427 139 E N 0.588 120.805 120.200 0.029 0.000 2.418 139 E HA 0.429 4.779 4.350 0.000 0.000 0.261 139 E C 0.146 176.755 176.600 0.014 0.000 1.070 139 E CA 0.757 57.168 56.400 0.018 0.000 0.931 139 E CB 0.369 30.082 29.700 0.021 0.000 0.954 139 E HN 0.656 nan 8.360 nan 0.000 0.439 140 T N 0.000 114.559 114.554 0.009 0.000 3.816 140 T HA 0.000 4.350 4.350 0.000 0.000 0.228 140 T CA 0.000 62.104 62.100 0.007 0.000 1.349 140 T CB 0.000 68.872 68.868 0.006 0.000 0.612 140 T HN 0.000 nan 8.240 nan 0.000 0.658