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 2vjz_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.784 175.800 -0.027 0.000 0.967 1 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 1 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 2 V N 4.831 124.303 119.914 -0.736 0.000 2.901 2 V HA 0.081 4.204 4.120 0.005 0.000 0.307 2 V C -0.044 175.906 176.094 -0.240 0.000 1.084 2 V CA 0.301 62.320 62.300 -0.467 0.000 1.184 2 V CB 0.765 32.258 31.823 -0.550 0.000 0.941 2 V HN 0.748 nan 8.190 nan 0.000 0.493 3 N N 6.065 124.688 118.700 -0.129 0.000 2.800 3 N HA 0.387 5.130 4.740 0.005 0.000 0.240 3 N C -0.747 174.702 175.510 -0.102 0.000 1.096 3 N CA -0.439 52.571 53.050 -0.067 0.000 0.877 3 N CB 0.582 39.044 38.487 -0.042 0.000 1.138 3 N HN 0.901 nan 8.380 nan 0.000 0.509 4 Q N 1.520 121.249 119.800 -0.118 0.000 2.633 4 Q HA 0.231 4.574 4.340 0.005 0.000 0.289 4 Q C -1.368 174.550 176.000 -0.137 0.000 0.940 4 Q CA -0.925 54.799 55.803 -0.133 0.000 0.785 4 Q CB 1.069 29.751 28.738 -0.093 0.000 1.467 4 Q HN 0.347 nan 8.270 nan 0.000 0.401 5 H N 1.055 120.115 119.070 -0.018 0.000 2.964 5 H HA 0.253 4.812 4.556 0.005 0.000 0.328 5 H C -0.600 174.726 175.328 -0.003 0.000 1.030 5 H CA 0.535 56.583 56.048 -0.000 0.000 1.445 5 H CB 0.457 30.220 29.762 0.000 0.000 1.449 5 H HN 0.347 nan 8.280 nan 0.000 0.581 6 L N 4.068 125.365 121.223 0.124 0.000 2.349 6 L HA 0.341 4.684 4.340 0.005 0.000 0.278 6 L C -0.506 176.439 176.870 0.125 0.000 0.996 6 L CA -0.382 54.520 54.840 0.104 0.000 0.825 6 L CB 1.480 43.594 42.059 0.091 0.000 1.243 6 L HN 0.584 nan 8.230 nan 0.000 0.412 7 C N 1.873 121.254 119.300 0.135 0.000 2.898 7 C HA 0.882 5.346 4.460 0.005 0.000 0.304 7 C C 0.995 176.043 174.990 0.096 0.000 1.237 7 C CA -0.035 59.056 59.018 0.122 0.000 1.529 7 C CB 1.116 28.922 27.740 0.110 0.000 2.021 7 C HN 1.108 nan 8.230 nan 0.000 0.474 8 G N 2.472 111.307 108.800 0.058 0.000 2.583 8 G HA2 -0.313 3.650 3.960 0.005 0.000 0.292 8 G HA3 -0.313 3.650 3.960 0.005 0.000 0.292 8 G C 1.265 176.078 174.900 -0.145 0.000 1.203 8 G CA 1.191 46.282 45.100 -0.015 0.000 0.987 8 G HN 1.710 nan 8.290 nan 0.000 0.554 9 S N -0.668 114.908 115.700 -0.207 0.000 2.419 9 S HA -0.178 4.295 4.470 0.005 0.000 0.235 9 S C 1.786 176.193 174.600 -0.321 0.000 1.019 9 S CA 2.169 60.188 58.200 -0.302 0.000 0.982 9 S CB -0.554 62.447 63.200 -0.332 0.000 0.789 9 S HN 0.740 nan 8.310 nan 0.000 0.490 10 H N 0.697 119.720 119.070 -0.078 0.000 2.389 10 H HA 0.114 4.673 4.556 0.005 0.000 0.299 10 H C 2.179 177.464 175.328 -0.071 0.000 1.081 10 H CA 1.347 57.358 56.048 -0.062 0.000 1.345 10 H CB -0.482 29.258 29.762 -0.037 0.000 1.393 10 H HN 0.359 nan 8.280 nan 0.000 0.520 11 L N 0.636 121.867 121.223 0.013 0.000 2.027 11 L HA -0.097 4.246 4.340 0.005 0.000 0.206 11 L C 2.409 179.172 176.870 -0.178 0.000 1.074 11 L CA 1.099 55.918 54.840 -0.035 0.000 0.745 11 L CB -0.772 41.288 42.059 0.002 0.000 0.898 11 L HN -0.060 nan 8.230 nan 0.000 0.433 12 V N -0.261 119.467 119.914 -0.309 0.000 2.407 12 V HA -0.242 3.881 4.120 0.005 0.000 0.248 12 V C 2.660 178.574 176.094 -0.300 0.000 1.055 12 V CA 1.740 63.792 62.300 -0.413 0.000 1.049 12 V CB -0.468 31.101 31.823 -0.423 0.000 0.662 12 V HN 0.535 nan 8.190 nan 0.000 0.455 13 E N 0.751 120.854 120.200 -0.162 0.000 2.072 13 E HA -0.153 4.200 4.350 0.005 0.000 0.191 13 E C 2.131 178.741 176.600 0.017 0.000 0.985 13 E CA 1.636 58.005 56.400 -0.052 0.000 0.801 13 E CB -0.513 29.171 29.700 -0.027 0.000 0.750 13 E HN 0.499 nan 8.360 nan 0.000 0.452 14 A N 0.830 123.653 122.820 0.006 0.000 1.865 14 A HA -0.189 4.135 4.320 0.005 0.000 0.217 14 A C 2.403 179.958 177.584 -0.047 0.000 1.191 14 A CA 1.697 53.782 52.037 0.081 0.000 0.623 14 A CB -0.972 18.119 19.000 0.152 0.000 0.826 14 A HN 0.361 nan 8.150 nan 0.000 0.444 15 L N -2.222 118.849 121.223 -0.252 0.000 2.012 15 L HA -0.247 4.096 4.340 0.005 0.000 0.210 15 L C 2.626 179.269 176.870 -0.379 0.000 1.073 15 L CA 2.118 56.667 54.840 -0.485 0.000 0.748 15 L CB -0.686 40.737 42.059 -1.060 0.000 0.891 15 L HN 0.616 nan 8.230 nan 0.000 0.431 16 Y N 0.352 120.393 120.300 -0.431 0.000 2.128 16 Y HA -0.318 4.233 4.550 0.002 0.000 0.284 16 Y C 2.352 178.265 175.900 0.020 0.000 1.154 16 Y CA 1.841 59.926 58.100 -0.026 0.000 1.149 16 Y CB -0.197 38.289 38.460 0.044 0.000 0.976 16 Y HN 0.070 nan 8.280 nan 0.000 0.505 17 L N -0.024 121.229 121.223 0.050 0.000 2.005 17 L HA -0.103 4.241 4.340 0.005 0.000 0.207 17 L C 2.528 179.365 176.870 -0.054 0.000 1.072 17 L CA 2.217 57.060 54.840 0.004 0.000 0.744 17 L CB -1.384 40.740 42.059 0.109 0.000 0.895 17 L HN 0.252 nan 8.230 nan 0.000 0.433 18 V N -3.303 116.572 119.914 -0.065 0.000 2.427 18 V HA -0.222 3.901 4.120 0.005 0.000 0.248 18 V C 2.310 178.342 176.094 -0.103 0.000 1.051 18 V CA 1.743 63.967 62.300 -0.126 0.000 1.048 18 V CB -1.714 29.965 31.823 -0.240 0.000 0.666 18 V HN 0.545 nan 8.190 nan 0.000 0.456 19 C N 0.705 119.960 119.300 -0.074 0.000 2.533 19 C HA 0.493 4.956 4.460 0.005 0.000 0.272 19 C C 2.277 177.247 174.990 -0.032 0.000 1.371 19 C CA 0.193 59.199 59.018 -0.020 0.000 1.758 19 C CB -1.252 26.539 27.740 0.085 0.000 1.972 19 C HN 1.003 nan 8.230 nan 0.000 0.522 20 G N 1.637 110.382 108.800 -0.092 0.000 2.672 20 G HA2 -0.373 3.591 3.960 0.005 0.000 0.324 20 G HA3 -0.373 3.591 3.960 0.005 0.000 0.324 20 G C 0.744 175.590 174.900 -0.090 0.000 1.286 20 G CA 0.953 45.976 45.100 -0.129 0.000 1.004 20 G HN 0.541 nan 8.290 nan 0.000 0.548 21 E N 0.676 120.841 120.200 -0.059 0.000 2.204 21 E HA -0.115 4.238 4.350 0.005 0.000 0.195 21 E C 2.680 179.274 176.600 -0.010 0.000 0.990 21 E CA 1.099 57.478 56.400 -0.034 0.000 0.821 21 E CB -0.104 29.582 29.700 -0.023 0.000 0.750 21 E HN 0.547 nan 8.360 nan 0.000 0.477 22 R N 0.587 121.088 120.500 0.002 0.000 2.096 22 R HA -0.015 4.329 4.340 0.005 0.000 0.235 22 R C 1.288 177.616 176.300 0.046 0.000 1.127 22 R CA 0.626 56.742 56.100 0.026 0.000 0.968 22 R CB -0.374 29.946 30.300 0.034 0.000 0.861 22 R HN 0.193 nan 8.270 nan 0.000 0.440 23 G N 0.477 109.315 108.800 0.064 0.000 2.741 23 G HA2 -0.246 3.717 3.960 0.005 0.000 0.222 23 G HA3 -0.246 3.717 3.960 0.005 0.000 0.222 23 G C -0.317 174.702 174.900 0.198 0.000 1.364 23 G CA -0.071 45.081 45.100 0.086 0.000 0.866 23 G HN 0.381 nan 8.290 nan 0.000 0.555 24 F N -2.532 117.459 119.950 0.068 0.000 2.779 24 F HA 0.822 5.352 4.527 0.004 0.000 0.316 24 F C -0.695 175.187 175.800 0.137 0.000 1.164 24 F CA -1.739 56.281 58.000 0.034 0.000 0.924 24 F CB 1.115 40.091 39.000 -0.040 0.000 1.348 24 F HN 1.176 nan 8.300 nan 0.000 0.467 25 F N 0.821 120.972 119.950 0.336 0.000 2.529 25 F HA 0.664 5.194 4.527 0.005 0.000 0.320 25 F C -1.892 174.153 175.800 0.408 0.000 1.118 25 F CA -1.570 56.567 58.000 0.229 0.000 0.915 25 F CB 1.328 40.389 39.000 0.102 0.000 1.161 25 F HN 0.678 nan 8.300 nan 0.000 0.445 26 Y N 3.659 124.177 120.300 0.362 0.000 2.575 26 Y HA 0.527 5.081 4.550 0.006 0.000 0.326 26 Y C -0.476 175.562 175.900 0.229 0.000 0.979 26 Y CA -0.915 57.342 58.100 0.262 0.000 1.286 26 Y CB 1.299 39.937 38.460 0.297 0.000 1.093 26 Y HN 0.825 nan 8.280 nan 0.000 0.501 27 T N 5.069 119.528 114.554 -0.157 0.000 3.317 27 T HA 0.426 4.780 4.350 0.005 0.000 0.361 27 T C -2.656 171.905 174.700 -0.232 0.000 1.499 27 T CA -1.622 60.413 62.100 -0.108 0.000 1.529 27 T CB 0.243 69.177 68.868 0.109 0.000 0.997 27 T HN 0.438 nan 8.240 nan 0.000 0.624 28 P HA 0.243 nan 4.420 nan 0.000 0.272 28 P C 0.277 177.512 177.300 -0.108 0.000 1.223 28 P CA -0.573 62.363 63.100 -0.274 0.000 0.784 28 P CB 1.028 32.568 31.700 -0.267 0.000 0.923 29 K N 0.000 120.366 120.400 -0.056 0.000 0.000 29 K HA 0.000 4.323 4.320 0.005 0.000 0.000 29 K CA 0.000 56.273 56.287 -0.024 0.000 0.000 29 K CB 0.000 32.496 32.500 -0.007 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000