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 2ww6_1_B DATA FIRST_RESID 1 DATA SEQUENCE GYIPEAPRDX QAYVRKXGEW VLLSTFL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.009 45.100 -0.152 0.000 0.502 2 Y N 0.062 120.363 120.300 0.002 0.000 2.296 2 Y HA 0.563 5.112 4.550 -0.002 0.000 0.343 2 Y C 1.292 177.201 175.900 0.015 0.000 1.292 2 Y CA -0.893 57.215 58.100 0.013 0.000 1.490 2 Y CB 0.372 38.845 38.460 0.021 0.000 1.359 2 Y HN 0.571 nan 8.280 nan 0.000 0.599 3 I N 0.733 121.434 120.570 0.218 0.000 2.569 3 I HA 0.639 4.808 4.170 -0.003 0.000 0.296 3 I C -2.577 173.658 176.117 0.197 0.000 1.028 3 I CA -2.357 59.030 61.300 0.145 0.000 1.082 3 I CB 1.781 39.815 38.000 0.056 0.000 1.264 3 I HN 0.331 nan 8.210 nan 0.000 0.429 4 P HA 0.226 nan 4.420 nan 0.000 0.274 4 P C -0.619 176.848 177.300 0.278 0.000 1.246 4 P CA -0.253 62.958 63.100 0.186 0.000 0.795 4 P CB 0.768 32.549 31.700 0.134 0.000 1.006 5 E N 0.462 120.737 120.200 0.124 0.000 2.437 5 E HA 0.302 4.650 4.350 -0.003 0.000 0.263 5 E C -0.126 176.400 176.600 -0.123 0.000 1.030 5 E CA -0.073 56.324 56.400 -0.005 0.000 0.934 5 E CB 0.151 29.817 29.700 -0.056 0.000 0.943 5 E HN 0.539 nan 8.360 nan 0.000 0.444 6 A N 5.065 127.541 122.820 -0.575 0.000 2.346 6 A HA 0.395 4.713 4.320 -0.003 0.000 0.252 6 A C -2.112 175.143 177.584 -0.549 0.000 1.089 6 A CA -1.127 50.361 52.037 -0.915 0.000 0.797 6 A CB -0.431 17.700 19.000 -1.448 0.000 1.047 6 A HN 0.638 nan 8.150 nan 0.000 0.494 7 P HA 0.097 nan 4.420 nan 0.000 0.266 7 P C -0.313 176.848 177.300 -0.232 0.000 1.193 7 P CA 0.384 63.247 63.100 -0.396 0.000 0.770 7 P CB 0.286 31.722 31.700 -0.441 0.000 0.836 8 R N 1.374 121.810 120.500 -0.107 0.000 3.179 8 R HA 0.132 4.470 4.340 -0.003 0.000 0.317 8 R C 0.315 176.613 176.300 -0.003 0.000 1.331 8 R CA -0.237 55.830 56.100 -0.055 0.000 1.184 8 R CB -0.241 30.026 30.300 -0.055 0.000 1.408 8 R HN 0.580 nan 8.270 nan 0.000 0.598 12 A N 0.996 123.664 122.820 -0.254 0.000 2.309 12 A HA 0.760 5.078 4.320 -0.003 0.000 0.298 12 A C -1.571 175.774 177.584 -0.398 0.000 1.165 12 A CA 0.036 51.961 52.037 -0.186 0.000 0.821 12 A CB 0.246 19.193 19.000 -0.088 0.000 1.102 12 A HN 0.502 nan 8.150 nan 0.000 0.500 13 Y N 0.282 120.588 120.300 0.010 0.000 2.499 13 Y HA 0.530 5.078 4.550 -0.003 0.000 0.347 13 Y C 0.347 176.423 175.900 0.294 0.000 0.987 13 Y CA -0.722 57.463 58.100 0.141 0.000 1.044 13 Y CB 2.360 40.861 38.460 0.069 0.000 1.245 13 Y HN 0.720 nan 8.280 nan 0.000 0.461 14 V N -0.231 120.017 119.914 0.558 0.000 3.046 14 V HA 0.779 4.897 4.120 -0.003 0.000 0.316 14 V C -0.986 175.337 176.094 0.381 0.000 1.104 14 V CA -1.270 61.296 62.300 0.443 0.000 1.006 14 V CB 2.006 33.898 31.823 0.117 0.000 1.058 14 V HN 0.705 nan 8.190 nan 0.000 0.440 15 R N 1.966 122.472 120.500 0.011 0.000 2.294 15 R HA 0.732 5.070 4.340 -0.003 0.000 0.319 15 R C -0.575 175.611 176.300 -0.189 0.000 0.984 15 R CA -0.198 55.676 56.100 -0.377 0.000 0.861 15 R CB 0.964 30.865 30.300 -0.665 0.000 1.104 15 R HN 1.054 nan 8.270 nan 0.000 0.451 19 E N -0.555 119.548 120.200 -0.161 0.000 2.393 19 E HA 0.461 4.809 4.350 -0.003 0.000 0.273 19 E C -1.281 175.241 176.600 -0.131 0.000 0.918 19 E CA -0.803 55.541 56.400 -0.093 0.000 0.773 19 E CB 1.695 31.404 29.700 0.016 0.000 1.275 19 E HN 0.228 nan 8.360 nan 0.000 0.451 20 W N 1.381 122.706 121.300 0.042 0.000 2.390 20 W HA 0.443 5.103 4.660 0.000 0.000 0.312 20 W C 0.059 176.716 176.519 0.230 0.000 1.123 20 W CA -0.607 56.794 57.345 0.093 0.000 1.202 20 W CB 1.306 30.722 29.460 -0.073 0.000 1.251 20 W HN 0.173 nan 8.180 nan 0.000 0.511 21 V N 2.046 122.308 119.914 0.580 0.000 2.823 21 V HA 0.551 4.669 4.120 -0.003 0.000 0.312 21 V C -0.424 175.950 176.094 0.467 0.000 1.072 21 V CA -1.666 60.925 62.300 0.485 0.000 0.937 21 V CB 1.300 33.345 31.823 0.369 0.000 1.013 21 V HN 0.444 nan 8.190 nan 0.000 0.430 22 L N 3.260 124.622 121.223 0.232 0.000 2.513 22 L HA 0.072 4.410 4.340 -0.003 0.000 0.272 22 L C 1.555 178.490 176.870 0.108 0.000 1.187 22 L CA -0.134 54.657 54.840 -0.083 0.000 0.895 22 L CB 0.839 42.823 42.059 -0.126 0.000 1.147 22 L HN 0.842 nan 8.230 nan 0.000 0.483 23 L N 3.299 124.554 121.223 0.053 0.000 2.079 23 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 23 L C 2.584 179.559 176.870 0.174 0.000 1.081 23 L CA 2.248 57.200 54.840 0.187 0.000 0.752 23 L CB -0.466 41.628 42.059 0.059 0.000 0.896 23 L HN 0.888 nan 8.230 nan 0.000 0.433 24 S N -1.803 113.911 115.700 0.023 0.000 2.400 24 S HA -0.235 4.233 4.470 -0.003 0.000 0.232 24 S C 1.946 176.531 174.600 -0.024 0.000 1.025 24 S CA 1.497 59.695 58.200 -0.004 0.000 0.993 24 S CB -1.727 61.445 63.200 -0.048 0.000 0.808 24 S HN 0.714 nan 8.310 nan 0.000 0.478 25 T N -1.673 112.822 114.554 -0.097 0.000 3.007 25 T HA 0.082 4.431 4.350 -0.003 0.000 0.270 25 T C 1.101 175.587 174.700 -0.356 0.000 1.107 25 T CA 0.587 62.528 62.100 -0.266 0.000 1.118 25 T CB -0.701 67.920 68.868 -0.413 0.000 0.889 25 T HN 0.437 nan 8.240 nan 0.000 0.506 26 F N 0.844 120.793 119.950 -0.002 0.000 2.749 26 F HA 0.491 5.016 4.527 -0.004 0.000 0.300 26 F C 1.117 176.917 175.800 0.000 0.000 1.103 26 F CA -0.774 57.228 58.000 0.003 0.000 1.342 26 F CB -0.148 38.858 39.000 0.010 0.000 1.098 26 F HN 0.084 nan 8.300 nan 0.000 0.586 27 L N 0.000 121.302 121.223 0.132 0.000 2.949 27 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 27 L CA 0.000 54.890 54.840 0.083 0.000 0.813 27 L CB 0.000 42.090 42.059 0.051 0.000 0.961 27 L HN 0.000 nan 8.230 nan 0.000 0.502