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 1vzm_1_C DATA FIRST_RESID 5 DATA SEQUENCE LTLAQTXSLR XVcXTNMAcD XMADAQGIVA AYQAFYGPIP F 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.827 176.870 -0.072 0.000 1.165 5 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 5 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 6 T N -1.767 112.709 114.554 -0.131 0.000 2.788 6 T HA 0.449 4.802 4.350 0.005 0.000 0.280 6 T C 1.218 175.848 174.700 -0.116 0.000 0.984 6 T CA -0.635 61.393 62.100 -0.120 0.000 0.972 6 T CB 0.802 69.582 68.868 -0.147 0.000 1.039 6 T HN 0.512 nan 8.240 nan 0.000 0.530 7 L N 0.629 121.798 121.223 -0.089 0.000 2.046 7 L HA -0.041 4.302 4.340 0.005 0.000 0.208 7 L C 3.198 180.012 176.870 -0.094 0.000 1.077 7 L CA 1.679 56.474 54.840 -0.074 0.000 0.747 7 L CB -1.024 41.002 42.059 -0.055 0.000 0.896 7 L HN 0.946 nan 8.230 nan 0.000 0.432 8 A N -0.528 122.219 122.820 -0.121 0.000 1.898 8 A HA -0.236 4.087 4.320 0.005 0.000 0.216 8 A C 2.200 179.670 177.584 -0.191 0.000 1.181 8 A CA 1.412 53.368 52.037 -0.135 0.000 0.620 8 A CB -0.438 18.479 19.000 -0.139 0.000 0.819 8 A HN 0.456 nan 8.150 nan 0.000 0.442 9 Q N -0.308 119.299 119.800 -0.321 0.000 2.061 9 Q HA -0.085 4.259 4.340 0.005 0.000 0.204 9 Q C 0.814 176.716 176.000 -0.164 0.000 0.984 9 Q CA 1.315 56.814 55.803 -0.505 0.000 0.846 9 Q CB -0.522 27.728 28.738 -0.815 0.000 0.902 9 Q HN 0.610 nan 8.270 nan 0.000 0.421 13 L N 1.714 122.924 121.223 -0.021 0.000 2.093 13 L HA 0.168 4.511 4.340 0.005 0.000 0.208 13 L C 1.867 178.750 176.870 0.022 0.000 1.085 13 L CA 0.883 55.669 54.840 -0.090 0.000 0.755 13 L CB -0.518 41.423 42.059 -0.197 0.000 0.904 13 L HN 0.277 nan 8.230 nan 0.000 0.435 20 N N 1.341 120.041 118.700 -0.001 0.000 2.448 20 N HA 0.456 5.199 4.740 0.005 0.000 0.279 20 N C 1.174 176.596 175.510 -0.145 0.000 1.025 20 N CA -0.647 52.363 53.050 -0.066 0.000 0.898 20 N CB 1.529 39.977 38.487 -0.064 0.000 1.303 20 N HN 0.226 nan 8.380 nan 0.000 0.495 21 M N 1.910 121.441 119.600 -0.114 0.000 2.082 21 M HA -0.176 4.307 4.480 0.005 0.000 0.258 21 M C 1.845 178.049 176.300 -0.160 0.000 1.069 21 M CA 2.139 57.378 55.300 -0.102 0.000 1.102 21 M CB -0.469 32.096 32.600 -0.059 0.000 1.336 21 M HN 0.597 nan 8.290 nan 0.000 0.404 22 A N -0.671 121.998 122.820 -0.251 0.000 1.929 22 A HA -0.146 4.177 4.320 0.005 0.000 0.216 22 A C 2.375 179.622 177.584 -0.562 0.000 1.176 22 A CA 1.411 53.281 52.037 -0.279 0.000 0.628 22 A CB -1.217 17.721 19.000 -0.102 0.000 0.816 22 A HN 0.645 nan 8.150 nan 0.000 0.444 23 c N -0.043 117.938 118.600 -1.031 0.000 2.429 23 c HA -0.047 4.526 4.570 0.005 0.000 0.277 23 c C 1.569 175.521 174.090 -0.230 0.000 1.262 23 c CA 0.744 56.588 56.329 -0.807 0.000 1.733 23 c CB -1.147 41.020 42.510 -0.571 0.000 2.010 23 c HN 0.675 nan 8.230 nan 0.000 0.483 27 A N 0.916 123.783 122.820 0.077 0.000 1.933 27 A HA -0.151 4.172 4.320 0.005 0.000 0.218 27 A C 1.312 178.929 177.584 0.055 0.000 1.175 27 A CA 2.280 54.363 52.037 0.077 0.000 0.628 27 A CB -0.655 18.387 19.000 0.070 0.000 0.814 27 A HN 0.650 nan 8.150 nan 0.000 0.444 28 D N -0.099 120.325 120.400 0.040 0.000 2.178 28 D HA 0.019 4.662 4.640 0.005 0.000 0.202 28 D C 2.087 178.408 176.300 0.035 0.000 0.974 28 D CA 1.409 55.428 54.000 0.032 0.000 0.841 28 D CB -0.256 40.558 40.800 0.023 0.000 0.953 28 D HN 0.458 nan 8.370 nan 0.000 0.478 29 A N 0.307 123.153 122.820 0.043 0.000 1.943 29 A HA -0.050 4.273 4.320 0.005 0.000 0.213 29 A C 1.828 179.438 177.584 0.045 0.000 1.181 29 A CA 0.812 52.873 52.037 0.041 0.000 0.653 29 A CB 0.125 19.152 19.000 0.044 0.000 0.833 29 A HN 0.042 nan 8.150 nan 0.000 0.451 30 Q N -1.077 118.757 119.800 0.057 0.000 2.214 30 Q HA 0.341 4.684 4.340 0.005 0.000 0.229 30 Q C 0.649 176.687 176.000 0.063 0.000 0.835 30 Q CA 0.569 56.407 55.803 0.059 0.000 0.953 30 Q CB 0.703 29.483 28.738 0.071 0.000 1.131 30 Q HN 0.869 nan 8.270 nan 0.000 0.501 31 G N 1.894 110.732 108.800 0.064 0.000 2.712 31 G HA2 -0.227 3.736 3.960 0.005 0.000 0.686 31 G HA3 -0.227 3.736 3.960 0.005 0.000 0.686 31 G C 0.219 175.173 174.900 0.090 0.000 1.321 31 G CA -0.157 44.982 45.100 0.065 0.000 0.813 31 G HN 0.227 nan 8.290 nan 0.000 0.599 32 I N 0.612 121.234 120.570 0.086 0.000 2.315 32 I HA -0.112 4.061 4.170 0.005 0.000 0.248 32 I C 2.495 178.704 176.117 0.153 0.000 1.117 32 I CA 2.089 63.458 61.300 0.115 0.000 1.404 32 I CB -0.315 37.736 38.000 0.084 0.000 1.071 32 I HN 0.446 nan 8.210 nan 0.000 0.419 33 V N 1.796 121.782 119.914 0.120 0.000 2.295 33 V HA -0.261 3.862 4.120 0.005 0.000 0.246 33 V C 2.872 179.070 176.094 0.172 0.000 1.049 33 V CA 1.901 64.284 62.300 0.138 0.000 1.024 33 V CB -1.217 30.661 31.823 0.092 0.000 0.648 33 V HN 0.572 nan 8.190 nan 0.000 0.447 34 A N -0.147 122.753 122.820 0.134 0.000 1.933 34 A HA -0.089 4.234 4.320 0.005 0.000 0.218 34 A C 2.404 180.089 177.584 0.168 0.000 1.175 34 A CA 2.047 54.159 52.037 0.124 0.000 0.628 34 A CB -0.715 18.338 19.000 0.089 0.000 0.814 34 A HN 0.565 nan 8.150 nan 0.000 0.444 35 A N -1.451 121.495 122.820 0.210 0.000 1.873 35 A HA -0.105 4.218 4.320 0.005 0.000 0.215 35 A C 2.165 179.979 177.584 0.384 0.000 1.186 35 A CA 1.609 53.824 52.037 0.296 0.000 0.616 35 A CB -0.878 18.267 19.000 0.242 0.000 0.823 35 A HN 0.702 nan 8.150 nan 0.000 0.442 36 Y N 0.538 120.984 120.300 0.244 0.000 2.145 36 Y HA -0.260 4.292 4.550 0.004 0.000 0.286 36 Y C 2.580 178.634 175.900 0.256 0.000 1.145 36 Y CA 2.376 60.657 58.100 0.302 0.000 1.148 36 Y CB -0.322 38.247 38.460 0.181 0.000 0.981 36 Y HN 0.430 nan 8.280 nan 0.000 0.507 37 Q N -0.398 119.578 119.800 0.294 0.000 2.124 37 Q HA -0.189 4.154 4.340 0.005 0.000 0.202 37 Q C 2.447 178.449 176.000 0.004 0.000 0.977 37 Q CA 1.360 57.251 55.803 0.146 0.000 0.850 37 Q CB -0.315 28.500 28.738 0.129 0.000 0.901 37 Q HN 0.620 nan 8.270 nan 0.000 0.429 38 A N -0.394 122.422 122.820 -0.008 0.000 1.968 38 A HA -0.090 4.233 4.320 0.005 0.000 0.217 38 A C 1.453 178.771 177.584 -0.443 0.000 1.169 38 A CA 1.024 52.935 52.037 -0.209 0.000 0.638 38 A CB -0.229 18.632 19.000 -0.232 0.000 0.812 38 A HN 0.327 nan 8.150 nan 0.000 0.446 39 F N -3.759 116.047 119.950 -0.240 0.000 2.694 39 F HA 0.235 4.764 4.527 0.004 0.000 0.292 39 F C 1.522 176.825 175.800 -0.828 0.000 1.121 39 F CA 0.476 58.173 58.000 -0.504 0.000 1.352 39 F CB 0.381 39.031 39.000 -0.583 0.000 1.107 39 F HN 0.217 nan 8.300 nan 0.000 0.597 40 Y N -0.666 119.474 120.300 -0.266 0.000 2.452 40 Y HA 0.531 5.084 4.550 0.004 0.000 0.262 40 Y C 1.157 176.861 175.900 -0.328 0.000 1.089 40 Y CA 0.134 57.970 58.100 -0.441 0.000 1.262 40 Y CB 0.573 38.398 38.460 -1.058 0.000 1.236 40 Y HN -0.044 nan 8.280 nan 0.000 0.512 41 G N 0.084 108.809 108.800 -0.124 0.000 2.362 41 G HA2 -0.066 3.898 3.960 0.005 0.000 0.517 41 G HA3 -0.066 3.898 3.960 0.005 0.000 0.517 41 G C -2.995 171.970 174.900 0.108 0.000 1.256 41 G CA -1.440 43.655 45.100 -0.007 0.000 1.027 41 G HN -0.188 nan 8.290 nan 0.000 0.491 42 P HA 0.303 nan 4.420 nan 0.000 0.265 42 P C 0.640 178.044 177.300 0.172 0.000 1.187 42 P CA -0.352 62.816 63.100 0.113 0.000 0.766 42 P CB 0.303 32.036 31.700 0.056 0.000 0.820 43 I N 5.581 126.232 120.570 0.134 0.000 2.741 43 I HA -0.061 4.112 4.170 0.005 0.000 0.288 43 I C -0.954 175.089 176.117 -0.124 0.000 1.192 43 I CA -1.079 60.227 61.300 0.010 0.000 1.426 43 I CB -0.145 37.871 38.000 0.027 0.000 1.367 43 I HN 0.382 nan 8.210 nan 0.000 0.563 44 P HA 0.114 nan 4.420 nan 0.000 0.255 44 P C -0.150 176.841 177.300 -0.516 0.000 1.248 44 P CA 0.525 63.351 63.100 -0.456 0.000 0.807 44 P CB 0.169 31.512 31.700 -0.595 0.000 1.150 45 F N 0.000 119.934 119.950 -0.027 0.000 0.000 45 F HA 0.000 4.529 4.527 0.004 0.000 0.000 45 F CA 0.000 57.985 58.000 -0.025 0.000 0.000 45 F CB 0.000 38.973 39.000 -0.045 0.000 0.000 45 F HN 0.000 nan 8.300 nan 0.000 0.000