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 1zfo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNPNCARCGK IVYPTEKVNC LDKFWHKACF 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 1 M HA 0.000 4.457 4.480 -0.039 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 N N 2.878 121.530 118.700 -0.080 0.000 2.530 2 N HA 0.367 5.038 4.740 -0.115 0.000 0.277 2 N C -2.251 173.188 175.510 -0.119 0.000 1.168 2 N CA -0.966 52.012 53.050 -0.121 0.000 0.979 2 N CB 1.149 39.530 38.487 -0.176 0.000 1.141 2 N HN -0.177 8.157 8.380 -0.076 0.000 0.459 3 P HA 0.010 4.403 4.420 -0.045 0.000 0.270 3 P C -1.499 175.723 177.300 -0.129 0.000 1.242 3 P CA -0.139 62.911 63.100 -0.084 0.000 0.768 3 P CB 0.460 32.149 31.700 -0.018 0.000 0.820 4 N N 4.259 122.892 118.700 -0.112 0.000 2.529 4 N HA -0.049 4.693 4.740 -0.105 -0.065 0.278 4 N C 0.001 175.408 175.510 -0.173 0.000 1.146 4 N CA 0.334 53.315 53.050 -0.116 0.000 0.980 4 N CB 0.930 39.365 38.487 -0.087 0.000 1.124 4 N HN -0.021 8.303 8.380 -0.093 0.000 0.458 5 C N 3.989 123.181 119.300 -0.179 0.000 2.523 5 C HA -0.286 4.117 4.460 -0.411 -0.189 0.406 5 C C 1.314 176.092 174.990 -0.354 0.000 1.449 5 C CA 0.679 59.531 59.018 -0.277 0.000 1.588 5 C CB 0.008 27.716 27.740 -0.053 0.000 2.514 5 C HN 0.381 8.444 8.230 -0.085 0.115 0.606 6 A N 8.245 130.613 122.820 -0.754 0.000 2.248 6 A HA -0.167 3.835 4.320 -0.530 0.000 0.210 6 A C -0.093 177.184 177.584 -0.511 0.000 1.174 6 A CA 2.313 53.820 52.037 -0.883 0.000 0.750 6 A CB -0.286 17.660 19.000 -1.757 0.000 0.780 6 A HN 0.352 7.868 8.150 -1.056 0.000 0.478 7 R N -2.262 118.129 120.500 -0.181 0.000 2.342 7 R HA 0.066 4.477 4.340 0.118 0.000 0.179 7 R C 0.969 177.320 176.300 0.084 0.000 0.989 7 R CA 0.703 56.872 56.100 0.115 0.000 1.125 7 R CB 0.831 31.360 30.300 0.382 0.000 1.211 7 R HN -0.307 7.758 8.270 -0.200 0.085 0.568 8 C N -2.289 117.078 119.300 0.112 0.000 2.544 8 C HA 0.383 4.897 4.460 0.091 0.000 0.280 8 C C 1.168 176.194 174.990 0.059 0.000 1.295 8 C CA 0.667 59.748 59.018 0.106 0.000 1.702 8 C CB 1.746 29.577 27.740 0.152 0.000 2.090 8 C HN -0.221 8.094 8.230 0.142 0.000 0.493 9 G N -0.229 108.603 108.800 0.052 0.000 2.370 9 G HA2 -0.169 3.872 3.960 -0.021 0.000 0.174 9 G HA3 -0.169 3.798 3.960 0.012 0.000 0.174 9 G C -1.085 173.836 174.900 0.035 0.000 1.002 9 G CA -0.475 44.634 45.100 0.016 0.000 0.730 9 G HN -0.071 8.274 8.290 0.092 0.000 0.497 10 K N 0.076 120.543 120.400 0.111 0.000 2.087 10 K HA 0.268 4.618 4.320 0.049 0.000 0.255 10 K C -0.090 176.582 176.600 0.121 0.000 0.988 10 K CA -1.491 54.865 56.287 0.115 0.000 0.915 10 K CB 1.503 34.074 32.500 0.118 0.000 1.043 10 K HN -0.514 7.838 8.250 0.169 0.000 0.457 11 I N 2.053 122.619 120.570 -0.007 0.000 2.919 11 I HA -0.198 4.052 4.170 -0.175 -0.186 0.303 11 I C -0.200 175.878 176.117 -0.064 0.000 1.221 11 I CA 1.300 62.499 61.300 -0.168 0.000 1.444 11 I CB 0.811 38.573 38.000 -0.397 0.000 1.331 11 I HN 0.360 8.556 8.210 -0.024 0.000 0.572 12 V N 10.353 130.141 119.914 -0.210 0.000 2.288 12 V HA 0.141 4.280 4.120 0.032 0.000 0.266 12 V C -0.856 175.106 176.094 -0.220 0.000 1.048 12 V CA -1.240 60.939 62.300 -0.203 0.000 0.842 12 V CB -0.512 31.093 31.823 -0.363 0.000 1.064 12 V HN 0.306 8.338 8.190 -0.264 0.000 0.472 13 Y N 8.137 128.447 120.300 0.017 0.000 2.550 13 Y HA -0.103 4.417 4.550 -0.050 0.000 0.343 13 Y C 0.281 176.139 175.900 -0.070 0.000 1.245 13 Y CA -0.239 57.846 58.100 -0.024 0.000 1.462 13 Y CB -0.322 38.149 38.460 0.018 0.000 1.340 13 Y HN -0.136 8.326 8.280 0.304 0.000 0.604 14 P HA -0.169 4.181 4.420 -0.118 0.000 0.228 14 P C 1.071 178.389 177.300 0.029 0.000 1.151 14 P CA 1.812 64.902 63.100 -0.017 0.000 0.770 14 P CB -0.114 31.579 31.700 -0.012 0.000 0.786 15 T N -1.030 113.573 114.554 0.082 0.000 2.881 15 T HA -0.181 4.200 4.350 0.052 0.000 0.270 15 T C 0.369 175.123 174.700 0.090 0.000 1.068 15 T CA 2.475 64.621 62.100 0.075 0.000 1.131 15 T CB 0.104 69.016 68.868 0.074 0.000 0.871 15 T HN -0.185 8.072 8.240 0.137 0.065 0.479 16 E N -0.123 120.146 120.200 0.114 0.000 3.428 16 E HA 0.197 4.632 4.350 0.141 0.000 0.191 16 E C -1.741 174.939 176.600 0.134 0.000 0.980 16 E CA -1.023 55.469 56.400 0.154 0.000 1.305 16 E CB 0.680 30.529 29.700 0.247 0.000 1.105 16 E HN -0.408 7.877 8.360 0.111 0.142 0.455 17 K N 1.733 122.187 120.400 0.091 0.000 2.034 17 K HA -0.156 4.227 4.320 0.106 0.000 0.225 17 K C -0.476 176.311 176.600 0.313 0.000 1.190 17 K CA 0.494 56.871 56.287 0.150 0.000 1.152 17 K CB -1.351 31.184 32.500 0.057 0.000 1.300 17 K HN -0.114 8.177 8.250 0.069 0.000 0.268 18 V N 4.656 124.781 119.914 0.352 0.000 2.673 18 V HA -0.219 4.056 4.120 0.259 0.000 0.303 18 V C -0.539 175.790 176.094 0.391 0.000 1.046 18 V CA 1.217 63.731 62.300 0.357 0.000 1.126 18 V CB 0.772 32.843 31.823 0.415 0.000 0.934 18 V HN -0.192 8.141 8.190 0.306 0.040 0.487 19 N N 6.825 125.687 118.700 0.270 0.000 2.767 19 N HA 0.118 4.967 4.740 0.181 0.000 0.238 19 N C -0.740 174.896 175.510 0.209 0.000 1.083 19 N CA 0.271 53.440 53.050 0.198 0.000 0.964 19 N CB 0.001 38.564 38.487 0.126 0.000 1.252 19 N HN 0.306 8.814 8.380 0.213 0.000 0.512 20 C N 2.395 121.792 119.300 0.161 0.000 2.555 20 C HA -0.012 4.513 4.460 0.109 0.000 0.364 20 C C 0.071 175.081 174.990 0.033 0.000 2.249 20 C CA -0.938 58.075 59.018 -0.009 0.000 1.843 20 C CB 1.502 28.915 27.740 -0.545 0.000 1.954 20 C HN -0.532 7.838 8.230 0.233 0.000 0.458 21 L N -0.257 120.961 121.223 -0.009 0.000 2.026 21 L HA -0.350 3.988 4.340 -0.003 0.000 0.231 21 L C 0.800 177.670 176.870 0.000 0.000 1.095 21 L CA 2.328 57.170 54.840 0.003 0.000 0.810 21 L CB -0.494 41.569 42.059 0.007 0.000 0.909 21 L HN 0.300 8.474 8.230 -0.093 0.000 0.444 22 D N -7.229 113.169 120.400 -0.003 0.000 2.475 22 D HA -0.034 4.552 4.640 -0.091 0.000 0.306 22 D C -0.926 175.247 176.300 -0.212 0.000 1.304 22 D CA 0.214 54.166 54.000 -0.080 0.000 0.862 22 D CB 1.179 41.950 40.800 -0.049 0.000 1.306 22 D HN 0.105 8.509 8.370 0.057 0.000 0.494 23 K N -2.834 117.454 120.400 -0.187 0.000 2.305 23 K HA 0.222 3.999 4.320 -0.903 0.000 0.268 23 K C -1.929 174.444 176.600 -0.378 0.000 1.034 23 K CA -0.834 55.179 56.287 -0.458 0.000 0.879 23 K CB 2.212 34.536 32.500 -0.293 0.000 1.506 23 K HN -0.663 7.611 8.250 0.039 0.000 0.425 24 F N -1.836 117.995 119.950 -0.198 0.000 2.469 24 F HA 0.428 5.185 4.527 0.109 -0.165 0.332 24 F C -0.801 174.631 175.800 -0.613 0.000 1.103 24 F CA -1.126 56.761 58.000 -0.189 0.000 0.979 24 F CB 2.837 41.732 39.000 -0.175 0.000 1.137 24 F HN 0.180 8.224 8.300 -0.427 0.000 0.463 25 W N -1.827 119.505 121.300 0.053 0.000 3.429 25 W HA 0.470 5.069 4.660 -0.101 0.000 0.355 25 W C -0.975 175.425 176.519 -0.199 0.000 1.131 25 W CA -0.665 56.647 57.345 -0.055 0.000 1.031 25 W CB 3.175 32.654 29.460 0.032 0.000 1.534 25 W HN 0.113 8.539 8.180 0.410 0.000 0.605 26 H N -2.625 116.661 119.070 0.360 0.000 2.812 26 H HA 0.493 5.191 4.556 0.236 0.000 0.355 26 H C 0.685 176.165 175.328 0.254 0.000 1.207 26 H CA -1.439 54.761 56.048 0.253 0.000 1.217 26 H CB 3.446 33.315 29.762 0.177 0.000 1.874 26 H HN 0.113 8.683 8.280 0.484 0.000 0.581 27 K N 1.262 121.858 120.400 0.327 0.000 2.001 27 K HA -0.473 3.966 4.320 0.197 0.000 0.223 27 K C 1.961 178.690 176.600 0.215 0.000 1.055 27 K CA 3.776 60.193 56.287 0.217 0.000 0.965 27 K CB -0.078 32.509 32.500 0.146 0.000 0.730 27 K HN 0.046 8.778 8.250 0.327 -0.287 0.449 28 A N -3.594 119.338 122.820 0.188 0.000 2.209 28 A HA -0.018 4.388 4.320 0.143 0.000 0.212 28 A C 1.175 178.881 177.584 0.203 0.000 1.158 28 A CA 1.865 53.999 52.037 0.162 0.000 0.742 28 A CB -0.761 18.305 19.000 0.111 0.000 0.790 28 A HN 0.405 8.660 8.150 0.174 0.000 0.472 29 C N -2.078 117.391 119.300 0.281 0.000 2.673 29 C HA 0.215 4.823 4.460 0.247 0.000 0.264 29 C C 0.543 175.715 174.990 0.304 0.000 1.304 29 C CA 0.008 59.215 59.018 0.316 0.000 1.727 29 C CB -0.939 27.051 27.740 0.417 0.000 1.932 29 C HN -0.452 7.791 8.230 0.325 0.182 0.563 30 F N 0.000 120.017 119.950 0.112 0.000 2.286 30 F HA 0.000 4.356 4.527 -0.285 0.000 0.279 30 F CA 0.000 57.906 58.000 -0.157 0.000 1.383 30 F CB 0.000 38.927 39.000 -0.121 0.000 1.145 30 F HN 0.000 8.491 8.300 0.384 0.039 0.574