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 1zvb_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALNTLVKQLS SNFGAISSVL NDILSRLDKV EAEV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 L N 1.482 122.710 121.223 0.007 0.000 2.042 2 L HA -0.138 4.206 4.340 0.007 0.000 0.210 2 L C 2.421 179.299 176.870 0.012 0.000 1.076 2 L CA 3.124 57.971 54.840 0.010 0.000 0.749 2 L CB -1.173 40.893 42.059 0.011 0.000 0.893 2 L HN 0.901 nan 8.230 nan 0.000 0.432 3 N N -1.917 116.789 118.700 0.010 0.000 2.104 3 N HA -0.202 4.542 4.740 0.007 0.000 0.190 3 N C 1.513 177.030 175.510 0.010 0.000 1.024 3 N CA 2.182 55.238 53.050 0.011 0.000 0.853 3 N CB -1.116 37.376 38.487 0.009 0.000 1.008 3 N HN 0.305 nan 8.380 nan 0.000 0.424 4 T N 1.495 116.053 114.554 0.007 0.000 2.708 4 T HA -0.070 4.284 4.350 0.007 0.000 0.266 4 T C 1.926 176.628 174.700 0.004 0.000 1.037 4 T CA 1.150 63.252 62.100 0.004 0.000 1.146 4 T CB -0.399 68.470 68.868 0.001 0.000 0.865 4 T HN 0.190 nan 8.240 nan 0.000 0.435 5 L N 1.326 122.552 121.223 0.006 0.000 2.017 5 L HA -0.033 4.311 4.340 0.007 0.000 0.208 5 L C 2.428 179.307 176.870 0.016 0.000 1.073 5 L CA 1.523 56.367 54.840 0.007 0.000 0.745 5 L CB -0.750 41.316 42.059 0.010 0.000 0.894 5 L HN 0.071 nan 8.230 nan 0.000 0.432 6 V N -0.188 119.741 119.914 0.026 0.000 2.407 6 V HA -0.300 3.824 4.120 0.007 0.000 0.248 6 V C 2.592 178.710 176.094 0.041 0.000 1.055 6 V CA 2.051 64.376 62.300 0.042 0.000 1.049 6 V CB -0.701 31.145 31.823 0.038 0.000 0.662 6 V HN 0.476 nan 8.190 nan 0.000 0.455 7 K N -0.385 120.030 120.400 0.024 0.000 2.057 7 K HA -0.208 4.116 4.320 0.007 0.000 0.207 7 K C 2.275 178.881 176.600 0.010 0.000 1.049 7 K CA 1.535 57.833 56.287 0.019 0.000 0.931 7 K CB -0.212 32.294 32.500 0.011 0.000 0.714 7 K HN 0.536 nan 8.250 nan 0.000 0.440 8 Q N 0.701 120.499 119.800 -0.004 0.000 2.084 8 Q HA -0.106 4.238 4.340 0.007 0.000 0.202 8 Q C 2.204 178.170 176.000 -0.057 0.000 0.978 8 Q CA 1.168 56.953 55.803 -0.029 0.000 0.844 8 Q CB -0.103 28.615 28.738 -0.034 0.000 0.898 8 Q HN 0.274 nan 8.270 nan 0.000 0.426 9 L N -0.095 121.106 121.223 -0.036 0.000 2.056 9 L HA -0.178 4.166 4.340 0.007 0.000 0.207 9 L C 2.473 179.354 176.870 0.018 0.000 1.078 9 L CA 0.877 55.673 54.840 -0.074 0.000 0.749 9 L CB -0.365 41.750 42.059 0.094 0.000 0.901 9 L HN 0.124 nan 8.230 nan 0.000 0.433 10 S N -0.825 114.940 115.700 0.109 0.000 2.370 10 S HA -0.231 4.243 4.470 0.007 0.000 0.226 10 S C 2.224 176.878 174.600 0.090 0.000 1.033 10 S CA 1.741 60.030 58.200 0.149 0.000 1.011 10 S CB -0.244 63.011 63.200 0.093 0.000 0.852 10 S HN 0.422 nan 8.310 nan 0.000 0.457 11 S N 1.643 117.355 115.700 0.021 0.000 2.355 11 S HA -0.111 4.363 4.470 0.007 0.000 0.222 11 S C 1.785 176.365 174.600 -0.034 0.000 1.031 11 S CA 1.146 59.345 58.200 -0.001 0.000 0.993 11 S CB -0.484 62.706 63.200 -0.016 0.000 0.859 11 S HN 0.434 nan 8.310 nan 0.000 0.453 12 N N 0.919 119.547 118.700 -0.120 0.000 2.069 12 N HA -0.040 4.704 4.740 0.007 0.000 0.191 12 N C 1.350 176.749 175.510 -0.185 0.000 1.031 12 N CA 1.458 54.378 53.050 -0.217 0.000 0.852 12 N CB -0.767 37.478 38.487 -0.404 0.000 1.018 12 N HN 0.422 nan 8.380 nan 0.000 0.423 13 F N 0.690 120.640 119.950 -0.000 0.000 2.186 13 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 13 F C 2.507 178.307 175.800 -0.000 0.000 1.090 13 F CA 0.908 58.908 58.000 -0.000 0.000 1.307 13 F CB -1.070 37.930 39.000 -0.000 0.000 1.019 13 F HN 0.074 nan 8.300 nan 0.000 0.489 14 G N -0.402 108.495 108.800 0.162 0.000 2.418 14 G HA2 -0.187 3.777 3.960 0.007 0.000 0.217 14 G HA3 -0.187 3.777 3.960 0.007 0.000 0.217 14 G C 1.913 176.849 174.900 0.060 0.000 1.158 14 G CA 0.891 46.046 45.100 0.093 0.000 0.771 14 G HN 0.449 nan 8.290 nan 0.000 0.545 15 A N 0.684 123.526 122.820 0.037 0.000 1.898 15 A HA 0.106 4.430 4.320 0.007 0.000 0.216 15 A C 2.390 179.991 177.584 0.028 0.000 1.181 15 A CA 1.175 53.222 52.037 0.018 0.000 0.620 15 A CB -0.328 18.668 19.000 -0.006 0.000 0.819 15 A HN 0.361 nan 8.150 nan 0.000 0.442 16 I N -0.572 120.024 120.570 0.042 0.000 2.226 16 I HA -0.230 3.944 4.170 0.007 0.000 0.245 16 I C 2.844 179.001 176.117 0.065 0.000 1.100 16 I CA 1.518 62.854 61.300 0.059 0.000 1.374 16 I CB -0.213 37.845 38.000 0.097 0.000 1.057 16 I HN 0.416 nan 8.210 nan 0.000 0.413 17 S N -0.209 115.538 115.700 0.080 0.000 2.368 17 S HA -0.236 4.238 4.470 0.007 0.000 0.225 17 S C 2.294 176.916 174.600 0.037 0.000 1.030 17 S CA 2.024 60.259 58.200 0.057 0.000 0.999 17 S CB -0.340 62.894 63.200 0.056 0.000 0.844 17 S HN 0.464 nan 8.310 nan 0.000 0.459 18 S N 0.056 115.776 115.700 0.034 0.000 2.359 18 S HA -0.084 4.390 4.470 0.007 0.000 0.224 18 S C 1.839 176.451 174.600 0.019 0.000 1.035 18 S CA 1.663 59.877 58.200 0.023 0.000 1.018 18 S CB -0.612 62.600 63.200 0.019 0.000 0.876 18 S HN 0.418 nan 8.310 nan 0.000 0.448 19 V N 2.063 121.989 119.914 0.020 0.000 2.358 19 V HA -0.112 4.012 4.120 0.007 0.000 0.246 19 V C 2.419 178.523 176.094 0.017 0.000 1.047 19 V CA 1.726 64.036 62.300 0.015 0.000 1.035 19 V CB -0.697 31.134 31.823 0.014 0.000 0.658 19 V HN 0.467 nan 8.190 nan 0.000 0.452 20 L N 0.132 121.368 121.223 0.022 0.000 2.012 20 L HA -0.196 4.148 4.340 0.007 0.000 0.210 20 L C 2.488 179.367 176.870 0.016 0.000 1.073 20 L CA 1.634 56.486 54.840 0.020 0.000 0.748 20 L CB -0.782 41.293 42.059 0.026 0.000 0.891 20 L HN 0.373 nan 8.230 nan 0.000 0.431 21 N N 0.027 118.737 118.700 0.016 0.000 2.104 21 N HA -0.225 4.519 4.740 0.007 0.000 0.190 21 N C 1.515 177.031 175.510 0.010 0.000 1.024 21 N CA 1.651 54.709 53.050 0.012 0.000 0.853 21 N CB -0.384 38.111 38.487 0.012 0.000 1.008 21 N HN 0.353 nan 8.380 nan 0.000 0.424 22 D N 0.235 120.641 120.400 0.010 0.000 2.117 22 D HA -0.010 4.634 4.640 0.007 0.000 0.198 22 D C 1.958 178.262 176.300 0.007 0.000 0.982 22 D CA 0.723 54.728 54.000 0.008 0.000 0.828 22 D CB -0.082 40.723 40.800 0.008 0.000 0.967 22 D HN 0.200 nan 8.370 nan 0.000 0.464 23 I N -0.010 120.565 120.570 0.008 0.000 2.226 23 I HA -0.242 3.932 4.170 0.007 0.000 0.245 23 I C 2.302 178.423 176.117 0.007 0.000 1.100 23 I CA 0.718 62.023 61.300 0.007 0.000 1.374 23 I CB -0.165 37.840 38.000 0.009 0.000 1.057 23 I HN 0.145 nan 8.210 nan 0.000 0.413 24 L N -0.443 120.785 121.223 0.007 0.000 2.056 24 L HA -0.194 4.150 4.340 0.007 0.000 0.207 24 L C 2.673 179.546 176.870 0.005 0.000 1.078 24 L CA 1.136 55.980 54.840 0.006 0.000 0.749 24 L CB -0.517 41.546 42.059 0.007 0.000 0.901 24 L HN 0.147 nan 8.230 nan 0.000 0.433 25 S N -0.386 115.317 115.700 0.005 0.000 2.370 25 S HA -0.179 4.295 4.470 0.007 0.000 0.226 25 S C 2.075 176.677 174.600 0.004 0.000 1.033 25 S CA 1.331 59.533 58.200 0.004 0.000 1.011 25 S CB -0.172 63.031 63.200 0.005 0.000 0.852 25 S HN 0.355 nan 8.310 nan 0.000 0.457 26 R N 0.440 120.942 120.500 0.004 0.000 2.090 26 R HA 0.131 4.475 4.340 0.007 0.000 0.228 26 R C 2.276 178.578 176.300 0.003 0.000 1.110 26 R CA 0.757 56.859 56.100 0.004 0.000 0.973 26 R CB -0.366 29.936 30.300 0.004 0.000 0.869 26 R HN 0.317 nan 8.270 nan 0.000 0.440 27 L N 0.823 122.049 121.223 0.004 0.000 2.046 27 L HA -0.219 4.125 4.340 0.007 0.000 0.208 27 L C 1.610 178.482 176.870 0.003 0.000 1.077 27 L CA 1.268 56.110 54.840 0.003 0.000 0.747 27 L CB -0.326 41.735 42.059 0.004 0.000 0.896 27 L HN 0.189 nan 8.230 nan 0.000 0.432 28 D N 0.066 120.468 120.400 0.003 0.000 2.133 28 D HA -0.206 4.438 4.640 0.007 0.000 0.195 28 D C 2.165 178.466 176.300 0.002 0.000 0.997 28 D CA 1.314 55.316 54.000 0.002 0.000 0.840 28 D CB -0.022 40.780 40.800 0.003 0.000 0.947 28 D HN 0.327 nan 8.370 nan 0.000 0.452 29 K N 0.371 120.773 120.400 0.002 0.000 2.057 29 K HA -0.073 4.251 4.320 0.007 0.000 0.206 29 K C 2.312 178.913 176.600 0.002 0.000 1.050 29 K CA 1.094 57.382 56.287 0.002 0.000 0.935 29 K CB -0.116 32.385 32.500 0.002 0.000 0.715 29 K HN 0.158 nan 8.250 nan 0.000 0.439 30 V N -0.314 119.601 119.914 0.002 0.000 2.427 30 V HA -0.189 3.935 4.120 0.007 0.000 0.248 30 V C 1.721 177.816 176.094 0.002 0.000 1.051 30 V CA 1.538 63.840 62.300 0.002 0.000 1.048 30 V CB -0.650 31.174 31.823 0.002 0.000 0.666 30 V HN 0.201 nan 8.190 nan 0.000 0.456 31 E N 1.319 121.520 120.200 0.002 0.000 2.209 31 E HA -0.123 4.230 4.350 0.007 0.000 0.196 31 E C 2.237 178.838 176.600 0.001 0.000 0.993 31 E CA 1.362 57.763 56.400 0.002 0.000 0.819 31 E CB -0.352 29.349 29.700 0.002 0.000 0.745 31 E HN 0.758 nan 8.360 nan 0.000 0.477 32 A N 0.821 123.642 122.820 0.001 0.000 2.167 32 A HA -0.089 4.235 4.320 0.007 0.000 0.214 32 A C 1.702 179.287 177.584 0.001 0.000 1.151 32 A CA 0.687 52.724 52.037 0.001 0.000 0.735 32 A CB 0.137 19.138 19.000 0.001 0.000 0.802 32 A HN 0.033 nan 8.150 nan 0.000 0.467 33 E N -0.380 119.821 120.200 0.001 0.000 2.460 33 E HA 0.113 4.467 4.350 0.007 0.000 0.200 33 E C 0.625 177.225 176.600 0.001 0.000 1.011 33 E CA 0.638 57.038 56.400 0.001 0.000 0.912 33 E CB 0.526 30.227 29.700 0.001 0.000 0.953 33 E HN 0.555 nan 8.360 nan 0.000 0.494 34 V N 0.000 119.915 119.914 0.001 0.000 2.409 34 V HA 0.000 4.124 4.120 0.007 0.000 0.244 34 V CA 0.000 62.301 62.300 0.001 0.000 1.235 34 V CB 0.000 31.824 31.823 0.001 0.000 1.184 34 V HN 0.000 nan 8.190 nan 0.000 0.556