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 2wpy_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKVYHNE NEVARLKKLV GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.001 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 2.026 121.626 119.600 0.001 0.000 2.108 2 M HA -0.090 4.386 4.480 -0.007 0.000 0.261 2 M C 1.922 178.222 176.300 0.001 0.000 1.066 2 M CA 2.001 57.302 55.300 0.001 0.000 1.107 2 M CB 0.022 32.623 32.600 0.000 0.000 1.356 2 M HN -0.043 nan 8.290 nan 0.000 0.406 3 K N -0.546 119.855 120.400 0.000 0.000 2.103 3 K HA -0.109 4.207 4.320 -0.007 0.000 0.204 3 K C 1.989 178.589 176.600 0.001 0.000 1.052 3 K CA 1.300 57.587 56.287 0.000 0.000 0.945 3 K CB -0.150 32.350 32.500 -0.000 0.000 0.722 3 K HN 0.377 nan 8.250 nan 0.000 0.443 4 Q N 0.492 120.293 119.800 0.001 0.000 2.050 4 Q HA -0.145 4.191 4.340 -0.007 0.000 0.202 4 Q C 2.210 178.211 176.000 0.002 0.000 0.980 4 Q CA 1.490 57.293 55.803 0.001 0.000 0.840 4 Q CB -0.360 28.379 28.738 0.001 0.000 0.898 4 Q HN 0.368 nan 8.270 nan 0.000 0.424 5 L N 0.630 121.855 121.223 0.002 0.000 2.017 5 L HA -0.223 4.113 4.340 -0.007 0.000 0.208 5 L C 2.350 179.222 176.870 0.003 0.000 1.073 5 L CA 1.371 56.212 54.840 0.003 0.000 0.745 5 L CB -0.251 41.809 42.059 0.002 0.000 0.894 5 L HN 0.280 nan 8.230 nan 0.000 0.432 6 E N -0.409 119.792 120.200 0.002 0.000 2.077 6 E HA -0.226 4.119 4.350 -0.007 0.000 0.193 6 E C 1.758 178.359 176.600 0.002 0.000 0.989 6 E CA 1.243 57.644 56.400 0.002 0.000 0.800 6 E CB -0.034 29.667 29.700 0.000 0.000 0.746 6 E HN 0.456 nan 8.360 nan 0.000 0.452 7 D N 0.540 120.941 120.400 0.002 0.000 2.117 7 D HA -0.161 4.475 4.640 -0.007 0.000 0.197 7 D C 1.871 178.173 176.300 0.004 0.000 0.987 7 D CA 1.126 55.127 54.000 0.002 0.000 0.829 7 D CB -0.064 40.737 40.800 0.001 0.000 0.961 7 D HN -0.065 nan 8.370 nan 0.000 0.460 8 K N 0.628 121.030 120.400 0.004 0.000 2.103 8 K HA -0.025 4.290 4.320 -0.007 0.000 0.204 8 K C 1.874 178.479 176.600 0.008 0.000 1.052 8 K CA 0.553 56.843 56.287 0.006 0.000 0.945 8 K CB -0.411 32.092 32.500 0.006 0.000 0.722 8 K HN -0.046 nan 8.250 nan 0.000 0.443 9 V N 1.353 121.272 119.914 0.008 0.000 2.343 9 V HA -0.222 3.893 4.120 -0.007 0.000 0.247 9 V C 1.975 178.076 176.094 0.011 0.000 1.051 9 V CA 2.050 64.355 62.300 0.009 0.000 1.036 9 V CB -0.460 31.368 31.823 0.007 0.000 0.654 9 V HN 0.399 nan 8.190 nan 0.000 0.451 10 E N -0.036 120.169 120.200 0.007 0.000 2.085 10 E HA -0.265 4.081 4.350 -0.007 0.000 0.194 10 E C 2.240 178.848 176.600 0.013 0.000 0.994 10 E CA 1.644 58.048 56.400 0.007 0.000 0.801 10 E CB -0.141 29.560 29.700 0.003 0.000 0.743 10 E HN 0.700 nan 8.360 nan 0.000 0.453 11 E N 0.534 120.741 120.200 0.012 0.000 2.072 11 E HA -0.141 4.204 4.350 -0.007 0.000 0.191 11 E C 2.197 178.812 176.600 0.024 0.000 0.985 11 E CA 0.647 57.056 56.400 0.015 0.000 0.801 11 E CB -0.010 29.696 29.700 0.010 0.000 0.750 11 E HN 0.222 nan 8.360 nan 0.000 0.452 12 L N 0.788 122.026 121.223 0.024 0.000 2.056 12 L HA -0.191 4.145 4.340 -0.007 0.000 0.207 12 L C 2.441 179.339 176.870 0.046 0.000 1.078 12 L CA 0.782 55.641 54.840 0.032 0.000 0.749 12 L CB -0.486 41.589 42.059 0.025 0.000 0.901 12 L HN 0.201 nan 8.230 nan 0.000 0.433 13 L N -0.542 120.705 121.223 0.041 0.000 2.034 13 L HA -0.323 4.013 4.340 -0.007 0.000 0.217 13 L C 2.717 179.642 176.870 0.092 0.000 1.077 13 L CA 1.817 56.688 54.840 0.051 0.000 0.769 13 L CB -0.828 41.246 42.059 0.025 0.000 0.890 13 L HN 0.305 nan 8.230 nan 0.000 0.435 14 S N -0.529 115.221 115.700 0.083 0.000 2.355 14 S HA -0.150 4.316 4.470 -0.007 0.000 0.222 14 S C 1.893 176.588 174.600 0.158 0.000 1.031 14 S CA 1.147 59.419 58.200 0.121 0.000 0.993 14 S CB -0.162 63.079 63.200 0.068 0.000 0.859 14 S HN 0.376 nan 8.310 nan 0.000 0.453 15 K N 0.858 121.321 120.400 0.105 0.000 2.097 15 K HA -0.001 4.315 4.320 -0.007 0.000 0.205 15 K C 2.084 178.761 176.600 0.128 0.000 1.050 15 K CA 1.034 57.386 56.287 0.108 0.000 0.938 15 K CB -0.409 32.128 32.500 0.062 0.000 0.718 15 K HN 0.151 nan 8.250 nan 0.000 0.442 16 V N 0.689 120.670 119.914 0.111 0.000 2.295 16 V HA -0.276 3.840 4.120 -0.007 0.000 0.246 16 V C 2.071 178.239 176.094 0.123 0.000 1.049 16 V CA 1.721 64.079 62.300 0.098 0.000 1.024 16 V CB -0.580 31.292 31.823 0.083 0.000 0.648 16 V HN 0.269 nan 8.190 nan 0.000 0.447 17 Y N 0.858 121.186 120.300 0.047 0.000 2.128 17 Y HA -0.305 4.238 4.550 -0.013 0.000 0.284 17 Y C 2.652 178.582 175.900 0.050 0.000 1.154 17 Y CA 2.210 60.334 58.100 0.041 0.000 1.149 17 Y CB -0.691 37.795 38.460 0.044 0.000 0.976 17 Y HN 0.470 nan 8.280 nan 0.000 0.505 18 H N 0.046 119.064 119.070 -0.085 0.000 2.319 18 H HA -0.164 4.396 4.556 0.005 0.000 0.299 18 H C 2.046 177.284 175.328 -0.150 0.000 1.092 18 H CA 2.315 58.271 56.048 -0.153 0.000 1.302 18 H CB -0.364 29.376 29.762 -0.037 0.000 1.373 18 H HN 0.276 nan 8.280 nan 0.000 0.497 19 N N 0.591 119.238 118.700 -0.089 0.000 2.104 19 N HA -0.140 4.596 4.740 -0.007 0.000 0.190 19 N C 1.808 177.220 175.510 -0.163 0.000 1.024 19 N CA 1.472 54.454 53.050 -0.113 0.000 0.853 19 N CB -0.266 38.213 38.487 -0.014 0.000 1.008 19 N HN 0.608 nan 8.380 nan 0.000 0.424 20 E N 0.446 120.555 120.200 -0.151 0.000 2.058 20 E HA -0.143 4.203 4.350 -0.007 0.000 0.194 20 E C 1.454 177.919 176.600 -0.224 0.000 0.997 20 E CA 0.920 57.233 56.400 -0.145 0.000 0.801 20 E CB -0.074 29.575 29.700 -0.086 0.000 0.746 20 E HN 0.364 nan 8.360 nan 0.000 0.450 21 N N 0.674 119.143 118.700 -0.385 0.000 2.106 21 N HA -0.137 4.598 4.740 -0.007 0.000 0.188 21 N C 1.677 177.017 175.510 -0.283 0.000 1.029 21 N CA 0.881 53.707 53.050 -0.374 0.000 0.848 21 N CB -0.172 38.014 38.487 -0.501 0.000 1.007 21 N HN 0.134 nan 8.380 nan 0.000 0.423 22 E N 0.737 120.731 120.200 -0.343 0.000 2.077 22 E HA -0.065 4.281 4.350 -0.007 0.000 0.193 22 E C 2.179 178.688 176.600 -0.152 0.000 0.989 22 E CA 0.424 56.672 56.400 -0.253 0.000 0.800 22 E CB -0.480 29.046 29.700 -0.290 0.000 0.746 22 E HN 0.110 nan 8.360 nan 0.000 0.452 23 V N 1.625 121.458 119.914 -0.136 0.000 2.343 23 V HA -0.255 3.861 4.120 -0.007 0.000 0.247 23 V C 2.429 178.478 176.094 -0.075 0.000 1.051 23 V CA 1.740 63.988 62.300 -0.086 0.000 1.036 23 V CB -0.864 30.917 31.823 -0.069 0.000 0.654 23 V HN 0.251 nan 8.190 nan 0.000 0.451 24 A N 0.012 122.779 122.820 -0.088 0.000 1.883 24 A HA -0.288 4.028 4.320 -0.007 0.000 0.217 24 A C 2.423 179.971 177.584 -0.060 0.000 1.186 24 A CA 2.253 54.249 52.037 -0.068 0.000 0.624 24 A CB -0.595 18.360 19.000 -0.076 0.000 0.822 24 A HN 0.494 nan 8.150 nan 0.000 0.444 25 R N -0.421 120.034 120.500 -0.075 0.000 2.073 25 R HA -0.057 4.278 4.340 -0.007 0.000 0.234 25 R C 2.063 178.334 176.300 -0.048 0.000 1.134 25 R CA 1.568 57.632 56.100 -0.060 0.000 0.952 25 R CB -0.435 29.823 30.300 -0.071 0.000 0.850 25 R HN 0.514 nan 8.270 nan 0.000 0.433 26 L N 0.822 122.013 121.223 -0.052 0.000 2.079 26 L HA -0.202 4.134 4.340 -0.007 0.000 0.210 26 L C 2.538 179.389 176.870 -0.031 0.000 1.081 26 L CA 1.615 56.431 54.840 -0.039 0.000 0.752 26 L CB -0.312 41.722 42.059 -0.040 0.000 0.896 26 L HN 0.211 nan 8.230 nan 0.000 0.433 27 K N -0.119 120.261 120.400 -0.033 0.000 2.057 27 K HA -0.221 4.094 4.320 -0.007 0.000 0.207 27 K C 2.189 178.776 176.600 -0.021 0.000 1.049 27 K CA 1.249 57.521 56.287 -0.025 0.000 0.931 27 K CB -0.081 32.403 32.500 -0.025 0.000 0.714 27 K HN 0.178 nan 8.250 nan 0.000 0.440 28 K N 1.233 121.619 120.400 -0.023 0.000 2.026 28 K HA -0.103 4.213 4.320 -0.007 0.000 0.208 28 K C 2.026 178.616 176.600 -0.017 0.000 1.048 28 K CA 1.080 57.356 56.287 -0.019 0.000 0.929 28 K CB -0.023 32.464 32.500 -0.021 0.000 0.713 28 K HN 0.069 nan 8.250 nan 0.000 0.439 29 L N 0.680 121.892 121.223 -0.019 0.000 2.191 29 L HA -0.138 4.198 4.340 -0.007 0.000 0.212 29 L C 2.143 179.005 176.870 -0.013 0.000 1.103 29 L CA 0.694 55.524 54.840 -0.016 0.000 0.769 29 L CB -0.122 41.927 42.059 -0.018 0.000 0.908 29 L HN 0.062 nan 8.230 nan 0.000 0.438 30 V N -0.720 119.185 119.914 -0.014 0.000 3.174 30 V HA 0.174 4.290 4.120 -0.007 0.000 0.254 30 V C 1.293 177.381 176.094 -0.010 0.000 1.120 30 V CA 0.826 63.119 62.300 -0.012 0.000 1.114 30 V CB -0.248 31.567 31.823 -0.013 0.000 0.756 30 V HN 0.623 nan 8.190 nan 0.000 0.467 31 G N 1.848 110.642 108.800 -0.011 0.000 2.401 31 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.283 31 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.283 31 G C -0.134 174.760 174.900 -0.009 0.000 1.117 31 G CA 0.608 45.703 45.100 -0.009 0.000 1.051 31 G HN 0.688 nan 8.290 nan 0.000 0.510 32 E N 0.000 120.194 120.200 -0.011 0.000 0.000 32 E HA 0.000 4.346 4.350 -0.007 0.000 0.000 32 E CA 0.000 56.394 56.400 -0.010 0.000 0.000 32 E CB 0.000 29.693 29.700 -0.012 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000