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 1vf5_1_E DATA FIRST_RESID 1 DATA SEQUENCE MILGAVFYIV FIALFFGIAV GIIFAIKSIK LI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 I N 1.981 122.528 120.570 -0.040 0.000 2.113 2 I HA -0.119 4.051 4.170 -0.000 0.000 0.238 2 I C 1.685 177.750 176.117 -0.085 0.000 1.070 2 I CA 2.272 63.542 61.300 -0.050 0.000 1.332 2 I CB -0.437 37.547 38.000 -0.028 0.000 1.044 2 I HN 0.689 nan 8.210 nan 0.000 0.402 3 L N -0.609 120.580 121.223 -0.057 0.000 2.265 3 L HA 0.123 4.463 4.340 -0.000 0.000 0.215 3 L C 2.323 179.026 176.870 -0.279 0.000 1.117 3 L CA 1.385 56.196 54.840 -0.047 0.000 0.782 3 L CB -1.960 40.157 42.059 0.097 0.000 0.914 3 L HN 0.304 nan 8.230 nan 0.000 0.441 4 G N 0.716 109.329 108.800 -0.311 0.000 2.556 4 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.220 4 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.220 4 G C 1.529 175.691 174.900 -1.231 0.000 1.156 4 G CA 1.275 45.952 45.100 -0.705 0.000 0.766 4 G HN 0.645 nan 8.290 nan 0.000 0.583 5 A N -0.654 121.835 122.820 -0.552 0.000 2.081 5 A HA 0.420 4.740 4.320 -0.000 0.000 0.214 5 A C 2.471 179.865 177.584 -0.317 0.000 1.158 5 A CA 1.102 52.942 52.037 -0.329 0.000 0.724 5 A CB -0.047 18.891 19.000 -0.103 0.000 0.826 5 A HN 0.239 nan 8.150 nan 0.000 0.463 6 V N -0.153 119.588 119.914 -0.289 0.000 2.324 6 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 6 V C 2.315 178.376 176.094 -0.054 0.000 1.060 6 V CA 2.510 64.741 62.300 -0.115 0.000 1.042 6 V CB -1.015 30.799 31.823 -0.015 0.000 0.650 6 V HN 0.838 nan 8.190 nan 0.000 0.450 7 F N -2.810 117.132 119.950 -0.013 0.000 2.656 7 F HA 0.215 4.742 4.527 0.000 0.000 0.291 7 F C 2.120 178.065 175.800 0.241 0.000 1.122 7 F CA -0.031 58.014 58.000 0.076 0.000 1.427 7 F CB -0.999 38.031 39.000 0.050 0.000 1.125 7 F HN 0.072 nan 8.300 nan 0.000 0.583 8 Y N 0.188 120.200 120.300 -0.480 0.000 2.315 8 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 8 Y C 2.127 177.802 175.900 -0.376 0.000 1.154 8 Y CA 0.908 58.902 58.100 -0.177 0.000 1.229 8 Y CB 0.074 38.346 38.460 -0.313 0.000 0.980 8 Y HN 0.268 nan 8.280 nan 0.000 0.540 9 I N -2.215 118.253 120.570 -0.169 0.000 4.032 9 I HA -0.060 4.110 4.170 -0.000 0.000 0.313 9 I C 1.882 177.861 176.117 -0.230 0.000 1.272 9 I CA 0.352 61.479 61.300 -0.287 0.000 1.307 9 I CB 0.082 37.980 38.000 -0.169 0.000 1.155 9 I HN -0.112 nan 8.210 nan 0.000 0.431 10 V N 1.338 121.208 119.914 -0.074 0.000 2.490 10 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 10 V C 2.367 178.479 176.094 0.030 0.000 1.061 10 V CA 2.491 64.792 62.300 0.002 0.000 1.064 10 V CB -0.606 31.266 31.823 0.081 0.000 0.670 10 V HN 0.599 nan 8.190 nan 0.000 0.461 11 F N -0.280 119.686 119.950 0.026 0.000 2.270 11 F HA 0.090 4.617 4.527 0.000 0.000 0.295 11 F C 1.861 177.585 175.800 -0.126 0.000 1.087 11 F CA 1.344 59.297 58.000 -0.079 0.000 1.365 11 F CB -0.909 38.031 39.000 -0.100 0.000 1.056 11 F HN 0.130 nan 8.300 nan 0.000 0.506 12 I N 0.972 120.951 120.570 -0.985 0.000 2.361 12 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 12 I C 2.687 178.791 176.117 -0.022 0.000 1.133 12 I CA 1.156 62.168 61.300 -0.480 0.000 1.413 12 I CB -0.539 37.161 38.000 -0.501 0.000 1.073 12 I HN 0.346 nan 8.210 nan 0.000 0.424 13 A N 0.396 123.163 122.820 -0.087 0.000 1.930 13 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 13 A C 2.256 179.900 177.584 0.100 0.000 1.175 13 A CA 1.061 53.083 52.037 -0.025 0.000 0.627 13 A CB -0.585 18.379 19.000 -0.061 0.000 0.815 13 A HN 0.366 nan 8.150 nan 0.000 0.443 14 L N -0.916 120.373 121.223 0.110 0.000 1.994 14 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 14 L C 2.321 179.377 176.870 0.311 0.000 1.071 14 L CA 1.867 56.805 54.840 0.163 0.000 0.745 14 L CB -1.311 40.820 42.059 0.120 0.000 0.892 14 L HN 0.543 nan 8.230 nan 0.000 0.431 15 F N -0.737 119.342 119.950 0.216 0.000 2.025 15 F HA -0.402 4.125 4.527 -0.000 0.000 0.297 15 F C 2.576 178.472 175.800 0.159 0.000 1.132 15 F CA 1.381 59.496 58.000 0.190 0.000 1.191 15 F CB -0.533 38.608 39.000 0.236 0.000 0.963 15 F HN 0.034 nan 8.300 nan 0.000 0.481 16 F N 0.751 120.849 119.950 0.247 0.000 2.045 16 F HA -0.283 4.244 4.527 -0.000 0.000 0.297 16 F C 2.535 178.373 175.800 0.064 0.000 1.114 16 F CA 1.817 59.867 58.000 0.084 0.000 1.207 16 F CB -1.179 37.851 39.000 0.050 0.000 0.964 16 F HN -0.011 nan 8.300 nan 0.000 0.486 17 G N 0.513 109.508 108.800 0.325 0.000 2.599 17 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 17 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 17 G C 1.543 176.531 174.900 0.148 0.000 1.193 17 G CA 1.881 47.098 45.100 0.196 0.000 0.778 17 G HN 0.551 nan 8.290 nan 0.000 0.589 18 I N -0.801 119.867 120.570 0.163 0.000 2.188 18 I HA 0.206 4.376 4.170 -0.000 0.000 0.237 18 I C 3.042 179.188 176.117 0.048 0.000 1.073 18 I CA 1.179 62.546 61.300 0.112 0.000 1.359 18 I CB -1.071 37.011 38.000 0.136 0.000 1.083 18 I HN 0.172 nan 8.210 nan 0.000 0.412 19 A N 1.173 124.002 122.820 0.015 0.000 1.997 19 A HA -0.126 4.194 4.320 -0.000 0.000 0.221 19 A C 2.365 179.854 177.584 -0.158 0.000 1.172 19 A CA 2.384 54.358 52.037 -0.105 0.000 0.645 19 A CB -1.129 17.746 19.000 -0.209 0.000 0.813 19 A HN 0.391 nan 8.150 nan 0.000 0.454 20 V N -0.887 118.954 119.914 -0.121 0.000 2.355 20 V HA 0.023 4.143 4.120 -0.000 0.000 0.224 20 V C 2.836 178.862 176.094 -0.113 0.000 1.073 20 V CA 1.661 63.847 62.300 -0.190 0.000 1.059 20 V CB -1.509 30.277 31.823 -0.062 0.000 0.678 20 V HN 0.515 nan 8.190 nan 0.000 0.479 21 G N -0.219 108.587 108.800 0.011 0.000 2.507 21 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.221 21 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.221 21 G C 1.483 176.436 174.900 0.087 0.000 1.119 21 G CA 1.378 46.522 45.100 0.072 0.000 0.751 21 G HN 0.486 nan 8.290 nan 0.000 0.574 22 I N 0.092 120.694 120.570 0.054 0.000 2.193 22 I HA -0.059 4.111 4.170 -0.000 0.000 0.240 22 I C 2.580 178.746 176.117 0.081 0.000 1.084 22 I CA 0.670 62.007 61.300 0.062 0.000 1.365 22 I CB -0.296 37.731 38.000 0.044 0.000 1.064 22 I HN 0.181 nan 8.210 nan 0.000 0.410 23 I N 0.960 121.562 120.570 0.052 0.000 2.118 23 I HA -0.373 3.797 4.170 -0.000 0.000 0.241 23 I C 2.276 178.576 176.117 0.305 0.000 1.070 23 I CA 1.992 63.361 61.300 0.116 0.000 1.327 23 I CB -0.151 37.873 38.000 0.041 0.000 1.034 23 I HN 0.084 nan 8.210 nan 0.000 0.405 24 F N 0.607 120.555 119.950 -0.004 0.000 2.641 24 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 24 F C 2.277 178.081 175.800 0.008 0.000 1.146 24 F CA -0.065 57.936 58.000 0.002 0.000 1.464 24 F CB -0.261 38.742 39.000 0.005 0.000 1.101 24 F HN 0.245 nan 8.300 nan 0.000 0.585 25 A N 1.094 124.029 122.820 0.192 0.000 1.839 25 A HA -0.119 4.201 4.320 -0.000 0.000 0.213 25 A C 1.590 179.215 177.584 0.070 0.000 1.274 25 A CA 1.071 53.173 52.037 0.109 0.000 0.608 25 A CB -0.885 18.166 19.000 0.085 0.000 0.920 25 A HN 0.151 nan 8.150 nan 0.000 0.465 26 I N 0.270 120.876 120.570 0.060 0.000 3.369 26 I HA -0.037 4.133 4.170 -0.000 0.000 0.288 26 I C 1.312 177.447 176.117 0.030 0.000 1.321 26 I CA 0.818 62.141 61.300 0.038 0.000 1.358 26 I CB -0.297 37.723 38.000 0.033 0.000 1.038 26 I HN 0.057 nan 8.210 nan 0.000 0.516 27 K N -0.410 120.015 120.400 0.042 0.000 2.546 27 K HA 0.204 4.524 4.320 -0.000 0.000 0.198 27 K C 1.478 178.053 176.600 -0.042 0.000 1.028 27 K CA 0.311 56.605 56.287 0.011 0.000 1.150 27 K CB 0.099 32.623 32.500 0.041 0.000 0.876 27 K HN 0.216 nan 8.250 nan 0.000 0.508 28 S N -1.082 114.604 115.700 -0.024 0.000 2.546 28 S HA 0.196 4.666 4.470 -0.000 0.000 0.282 28 S C 1.130 175.719 174.600 -0.018 0.000 1.074 28 S CA -0.326 57.852 58.200 -0.037 0.000 1.254 28 S CB 0.244 63.415 63.200 -0.048 0.000 1.103 28 S HN 0.213 nan 8.310 nan 0.000 0.589 29 I N 2.158 122.725 120.570 -0.004 0.000 3.001 29 I HA 0.090 4.260 4.170 -0.000 0.000 0.268 29 I C 1.283 177.399 176.117 -0.002 0.000 1.267 29 I CA 0.860 62.160 61.300 0.000 0.000 1.472 29 I CB -0.170 37.835 38.000 0.008 0.000 1.089 29 I HN 0.285 nan 8.210 nan 0.000 0.468 30 K N -0.282 120.115 120.400 -0.005 0.000 2.637 30 K HA 0.173 4.493 4.320 -0.000 0.000 0.184 30 K C 0.939 177.532 176.600 -0.011 0.000 1.200 30 K CA -0.291 55.993 56.287 -0.005 0.000 1.122 30 K CB -0.150 32.350 32.500 0.000 0.000 0.926 30 K HN 0.010 nan 8.250 nan 0.000 0.535 31 L N 1.602 122.813 121.223 -0.019 0.000 1.938 31 L HA 0.208 4.548 4.340 -0.000 0.000 0.212 31 L C 0.909 177.763 176.870 -0.027 0.000 1.085 31 L CA 1.444 56.267 54.840 -0.029 0.000 0.760 31 L CB -0.147 41.881 42.059 -0.051 0.000 0.888 31 L HN 0.260 nan 8.230 nan 0.000 0.433 32 I N 0.000 120.552 120.570 -0.030 0.000 0.000 32 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 32 I CA 0.000 61.285 61.300 -0.025 0.000 0.000 32 I CB 0.000 37.983 38.000 -0.028 0.000 0.000 32 I HN 0.000 nan 8.210 nan 0.000 0.000