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 1zwb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSEIQLMHNL GKHLNSMERV EWLRKKLQDV HNFVAL 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 V HA 0.000 4.146 4.120 0.043 0.000 0.244 1 V C 0.000 176.123 176.094 0.049 0.000 1.182 1 V CA 0.000 62.325 62.300 0.042 0.000 1.235 1 V CB 0.000 31.839 31.823 0.027 0.000 1.184 2 S N 0.828 116.560 115.700 0.052 0.000 2.000 2 S HA -0.168 4.333 4.470 0.051 0.000 0.243 2 S C -0.174 174.479 174.600 0.088 0.000 1.092 2 S CA 1.206 59.441 58.200 0.058 0.000 1.426 2 S CB -0.332 62.895 63.200 0.044 0.000 1.779 2 S HN 0.395 8.734 8.310 0.048 0.000 0.565 3 E N 0.532 120.802 120.200 0.118 0.000 2.368 3 E HA 0.028 4.489 4.350 0.185 0.000 0.283 3 E C -0.048 176.647 176.600 0.159 0.000 1.476 3 E CA -1.015 55.494 56.400 0.182 0.000 1.786 3 E CB -1.625 28.239 29.700 0.275 0.000 1.518 3 E HN 0.097 8.417 8.360 0.107 0.104 0.456 4 I N -3.296 117.330 120.570 0.094 0.000 3.494 4 I HA -0.198 4.008 4.170 0.060 0.000 0.266 4 I C 1.108 177.255 176.117 0.050 0.000 1.264 4 I CA -0.053 61.285 61.300 0.063 0.000 1.230 4 I CB 0.791 38.817 38.000 0.043 0.000 1.420 4 I HN -0.741 7.428 8.210 0.085 0.092 0.675 5 Q N 0.848 120.662 119.800 0.023 0.000 2.062 5 Q HA -0.424 3.912 4.340 -0.007 0.000 0.209 5 Q C 2.382 178.389 176.000 0.011 0.000 0.996 5 Q CA 3.904 59.711 55.803 0.006 0.000 0.859 5 Q CB -0.176 28.559 28.738 -0.004 0.000 0.920 5 Q HN 0.354 8.635 8.270 0.018 0.000 0.415 6 L N -1.554 119.679 121.223 0.015 0.000 2.056 6 L HA -0.251 4.097 4.340 0.013 0.000 0.207 6 L C 2.152 179.036 176.870 0.024 0.000 1.078 6 L CA 2.856 57.707 54.840 0.018 0.000 0.749 6 L CB -0.396 41.675 42.059 0.022 0.000 0.901 6 L HN -0.154 8.086 8.230 0.018 0.000 0.433 7 M N -2.043 117.575 119.600 0.030 0.000 2.067 7 M HA -0.463 4.087 4.480 0.116 0.000 0.260 7 M C 2.449 178.651 176.300 -0.164 0.000 1.069 7 M CA 3.104 58.434 55.300 0.051 0.000 1.117 7 M CB -0.878 31.777 32.600 0.091 0.000 1.334 7 M HN -0.302 8.009 8.290 0.035 0.000 0.407 8 H N -0.849 117.953 119.070 -0.447 0.000 2.387 8 H HA -0.272 2.678 4.556 -2.676 0.000 0.299 8 H C 1.883 176.932 175.328 -0.464 0.000 1.090 8 H CA 4.371 59.831 56.048 -0.981 0.000 1.332 8 H CB 0.165 29.662 29.762 -0.443 0.000 1.386 8 H HN 0.517 8.646 8.280 -0.066 0.111 0.516 9 N N -1.687 116.980 118.700 -0.054 0.000 2.381 9 N HA -0.238 4.529 4.740 0.044 0.000 0.182 9 N C 0.381 175.931 175.510 0.066 0.000 1.025 9 N CA 1.823 54.886 53.050 0.022 0.000 0.888 9 N CB 0.375 38.872 38.487 0.016 0.000 0.965 9 N HN -0.563 7.699 8.380 -0.036 0.097 0.438 10 L N 1.220 122.507 121.223 0.106 0.000 2.638 10 L HA -0.184 4.195 4.340 0.065 0.000 0.273 10 L C 0.467 177.563 176.870 0.376 0.000 1.147 10 L CA 0.995 55.958 54.840 0.206 0.000 0.941 10 L CB -0.047 42.226 42.059 0.357 0.000 1.251 10 L HN -0.612 7.496 8.230 0.055 0.155 0.479 11 G N 5.572 114.468 108.800 0.159 0.000 2.258 11 G HA2 -0.463 3.563 3.960 0.109 0.000 0.274 11 G HA3 -0.463 3.797 3.960 0.499 0.000 0.274 11 G C -1.036 174.047 174.900 0.306 0.000 1.021 11 G CA 0.645 45.903 45.100 0.264 0.000 0.798 11 G HN 0.484 8.783 8.290 0.015 0.000 0.507 12 K N -5.941 114.592 120.400 0.223 0.000 3.185 12 K HA -0.596 3.892 4.320 0.162 -0.071 0.298 12 K C -0.166 176.613 176.600 0.297 0.000 1.178 12 K CA 1.308 57.716 56.287 0.201 0.000 0.882 12 K CB -1.841 30.747 32.500 0.147 0.000 1.218 12 K HN -0.322 7.903 8.250 0.172 0.128 0.454 13 H N -4.171 114.977 119.070 0.129 0.000 3.946 13 H HA -0.409 4.106 4.556 -0.068 0.000 0.278 13 H C -1.479 173.856 175.328 0.012 0.000 0.686 13 H CA 0.558 56.591 56.048 -0.025 0.000 0.799 13 H CB -0.070 29.526 29.762 -0.277 0.000 1.299 13 H HN -0.408 8.093 8.280 0.497 0.077 0.310 14 L N 2.340 123.550 121.223 -0.021 0.000 2.307 14 L HA 0.419 4.785 4.340 0.043 0.000 0.252 14 L C -0.730 176.090 176.870 -0.084 0.000 1.191 14 L CA -1.014 53.819 54.840 -0.010 0.000 1.206 14 L CB 2.592 44.669 42.059 0.029 0.000 1.687 14 L HN -0.117 8.003 8.230 -0.184 0.000 0.520 15 N N -3.607 115.057 118.700 -0.060 0.000 3.225 15 N HA 0.101 4.779 4.740 -0.104 0.000 0.250 15 N C -0.635 174.836 175.510 -0.066 0.000 0.980 15 N CA 0.256 53.263 53.050 -0.071 0.000 1.117 15 N CB 1.323 39.789 38.487 -0.036 0.000 1.488 15 N HN 0.256 8.689 8.380 -0.027 -0.069 0.833 16 S N -2.149 113.531 115.700 -0.034 0.000 4.567 16 S HA 0.104 4.551 4.470 -0.039 0.000 0.167 16 S C -0.056 174.543 174.600 -0.001 0.000 1.007 16 S CA 0.431 58.616 58.200 -0.025 0.000 1.212 16 S CB 0.602 63.789 63.200 -0.021 0.000 1.741 16 S HN -0.514 7.785 8.310 -0.018 0.000 0.689 17 M N 2.229 121.833 119.600 0.007 0.000 2.296 17 M HA -0.190 4.304 4.480 0.022 0.000 0.265 17 M C 2.124 178.444 176.300 0.033 0.000 1.064 17 M CA 2.569 57.881 55.300 0.020 0.000 1.109 17 M CB -0.000 32.610 32.600 0.018 0.000 1.396 17 M HN 0.421 8.712 8.290 0.003 0.000 0.430 18 E N -1.708 118.511 120.200 0.033 0.000 2.051 18 E HA -0.242 4.143 4.350 0.058 0.000 0.189 18 E C 2.246 178.891 176.600 0.074 0.000 0.979 18 E CA 2.709 59.141 56.400 0.053 0.000 0.803 18 E CB -0.423 29.306 29.700 0.049 0.000 0.761 18 E HN -0.432 7.911 8.360 0.020 0.030 0.451 19 R N -1.185 119.339 120.500 0.040 0.000 2.261 19 R HA -0.284 4.087 4.340 0.050 0.000 0.236 19 R C 1.552 177.914 176.300 0.104 0.000 1.141 19 R CA 2.897 59.014 56.100 0.030 0.000 1.001 19 R CB -0.568 29.687 30.300 -0.073 0.000 0.866 19 R HN 0.039 8.341 8.270 0.014 -0.024 0.468 20 V N 0.084 120.054 119.914 0.094 0.000 2.488 20 V HA -0.234 3.960 4.120 0.124 0.000 0.246 20 V C 1.147 177.330 176.094 0.148 0.000 1.046 20 V CA 2.990 65.357 62.300 0.111 0.000 1.053 20 V CB -0.403 31.461 31.823 0.068 0.000 0.679 20 V HN -0.422 7.743 8.190 0.068 0.066 0.458 21 E N 1.019 121.299 120.200 0.134 0.000 2.130 21 E HA -0.342 4.062 4.350 0.090 0.000 0.196 21 E C 1.720 178.417 176.600 0.161 0.000 0.998 21 E CA 3.035 59.508 56.400 0.121 0.000 0.806 21 E CB -0.728 29.033 29.700 0.102 0.000 0.738 21 E HN -0.464 7.966 8.360 0.115 0.000 0.459 22 W N -0.027 121.285 121.300 0.020 0.000 2.353 22 W HA -0.411 4.266 4.660 0.030 0.000 0.319 22 W C 1.490 178.019 176.519 0.017 0.000 1.207 22 W CA 4.545 61.903 57.345 0.021 0.000 1.291 22 W CB 0.057 29.524 29.460 0.011 0.000 1.159 22 W HN -0.698 7.674 8.180 0.352 0.019 0.478 23 L N -2.974 118.569 121.223 0.532 0.000 2.191 23 L HA -0.369 4.232 4.340 0.435 0.000 0.212 23 L C 2.091 179.030 176.870 0.115 0.000 1.103 23 L CA 3.236 58.288 54.840 0.354 0.000 0.769 23 L CB -0.566 41.668 42.059 0.292 0.000 0.908 23 L HN -0.732 7.823 8.230 0.541 0.000 0.438 24 R N -1.020 119.535 120.500 0.093 0.000 2.062 24 R HA -0.309 4.067 4.340 0.059 0.000 0.226 24 R C 2.492 178.796 176.300 0.007 0.000 1.125 24 R CA 3.873 60.004 56.100 0.052 0.000 0.966 24 R CB -0.181 30.154 30.300 0.060 0.000 0.861 24 R HN 0.280 8.496 8.270 0.131 0.133 0.433 25 K N -1.203 119.173 120.400 -0.040 0.000 2.283 25 K HA -0.170 4.124 4.320 -0.043 0.000 0.202 25 K C 1.665 178.162 176.600 -0.172 0.000 1.048 25 K CA 1.583 57.814 56.287 -0.094 0.000 0.948 25 K CB -0.329 32.099 32.500 -0.121 0.000 0.742 25 K HN 0.083 8.211 8.250 -0.021 0.109 0.458 26 K N -1.880 118.358 120.400 -0.269 0.000 2.062 26 K HA -0.188 3.910 4.320 -0.369 0.000 0.205 26 K C 2.145 178.661 176.600 -0.141 0.000 1.051 26 K CA 2.089 58.179 56.287 -0.328 0.000 0.941 26 K CB -0.200 31.998 32.500 -0.503 0.000 0.719 26 K HN -0.356 7.712 8.250 -0.247 0.034 0.440 27 L N -1.299 119.883 121.223 -0.070 0.000 2.093 27 L HA -0.299 4.001 4.340 -0.067 0.000 0.208 27 L C 1.230 178.129 176.870 0.047 0.000 1.085 27 L CA 2.820 57.641 54.840 -0.031 0.000 0.755 27 L CB 0.084 42.140 42.059 -0.005 0.000 0.904 27 L HN -0.758 7.436 8.230 -0.061 0.000 0.435 28 Q N -3.285 116.558 119.800 0.071 0.000 2.482 28 Q HA -0.274 4.330 4.340 0.255 -0.111 0.209 28 Q C 1.147 177.183 176.000 0.060 0.000 0.961 28 Q CA 1.749 57.627 55.803 0.125 0.000 0.945 28 Q CB -0.176 28.608 28.738 0.077 0.000 1.012 28 Q HN -0.435 7.775 8.270 0.026 0.076 0.515 29 D N -0.793 119.604 120.400 -0.005 0.000 2.240 29 D HA -0.135 4.485 4.640 -0.033 0.000 0.206 29 D C 1.947 178.240 176.300 -0.012 0.000 0.963 29 D CA 2.951 56.928 54.000 -0.038 0.000 0.863 29 D CB 0.478 41.214 40.800 -0.107 0.000 0.973 29 D HN -0.598 7.544 8.370 -0.031 0.210 0.501 30 V N -1.434 118.488 119.914 0.013 0.000 2.453 30 V HA -0.347 3.774 4.120 0.001 0.000 0.252 30 V C 0.682 176.842 176.094 0.110 0.000 1.068 30 V CA 2.564 64.889 62.300 0.041 0.000 1.070 30 V CB 0.408 32.247 31.823 0.026 0.000 0.664 30 V HN -0.589 7.602 8.190 0.002 0.000 0.461 31 H N -5.064 114.062 119.070 0.093 0.000 3.503 31 H HA 0.059 4.661 4.556 0.075 0.000 0.258 31 H C -1.578 173.818 175.328 0.112 0.000 1.201 31 H CA -0.021 56.101 56.048 0.125 0.000 1.024 31 H CB 0.692 30.597 29.762 0.238 0.000 2.932 31 H HN -0.383 8.002 8.280 0.223 0.030 0.702 32 N N -1.252 117.535 118.700 0.144 0.000 2.735 32 N HA -0.419 4.496 4.740 0.059 -0.140 0.248 32 N C -1.912 173.666 175.510 0.113 0.000 1.083 32 N CA 1.161 54.265 53.050 0.089 0.000 0.703 32 N CB -0.895 37.618 38.487 0.042 0.000 1.005 32 N HN -0.298 8.143 8.380 0.101 0.000 0.550 33 F N -1.332 118.649 119.950 0.051 0.000 2.619 33 F HA -0.081 4.466 4.527 0.033 0.000 0.350 33 F C -0.346 175.460 175.800 0.011 0.000 1.259 33 F CA -0.053 57.968 58.000 0.036 0.000 1.204 33 F CB -0.807 38.220 39.000 0.045 0.000 1.556 33 F HN -0.961 7.448 8.300 0.335 0.092 0.650 34 V N 5.012 124.931 119.914 0.009 0.000 2.583 34 V HA -0.255 3.897 4.120 0.054 0.000 0.302 34 V C -0.477 175.678 176.094 0.103 0.000 1.033 34 V CA 0.577 62.896 62.300 0.031 0.000 1.194 34 V CB 0.864 32.666 31.823 -0.035 0.000 0.879 34 V HN -0.324 7.804 8.190 -0.103 0.000 0.482 35 A N 8.907 131.796 122.820 0.115 0.000 3.369 35 A HA 0.338 4.759 4.320 0.168 0.000 0.186 35 A C -1.603 176.024 177.584 0.071 0.000 1.849 35 A CA 0.091 52.200 52.037 0.121 0.000 0.881 35 A CB 0.838 19.901 19.000 0.105 0.000 1.850 35 A HN 0.205 8.407 8.150 0.088 0.000 0.656 36 L N 0.000 121.260 121.223 0.062 0.000 2.949 36 L HA 0.000 4.363 4.340 0.038 0.000 0.249 36 L CA 0.000 54.867 54.840 0.045 0.000 0.813 36 L CB 0.000 42.083 42.059 0.041 0.000 0.961 36 L HN 0.000 8.270 8.230 0.067 0.000 0.502