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 3a0b_1_Y DATA FIRST_RESID 19 DATA SEQUENCE IAQLTMIAMI GIAGPMIIFL LAVRRGNL 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.118 176.117 0.002 0.000 1.063 19 I CA 0.000 61.301 61.300 0.002 0.000 1.566 19 I CB 0.000 38.001 38.000 0.002 0.000 1.214 20 A N 3.325 126.146 122.820 0.002 0.000 2.332 20 A HA 0.566 4.886 4.320 -0.000 0.000 0.300 20 A C 0.379 177.965 177.584 0.003 0.000 1.153 20 A CA -0.282 51.756 52.037 0.002 0.000 0.764 20 A CB 0.718 19.719 19.000 0.002 0.000 1.174 20 A HN 0.345 nan 8.150 nan 0.000 0.467 21 Q N 3.862 123.664 119.800 0.003 0.000 2.373 21 Q HA 0.057 4.397 4.340 -0.000 0.000 0.206 21 Q C 0.568 176.570 176.000 0.003 0.000 0.942 21 Q CA 0.572 56.376 55.803 0.003 0.000 0.953 21 Q CB -0.788 27.951 28.738 0.003 0.000 1.022 21 Q HN 0.802 nan 8.270 nan 0.000 0.502 22 L N 1.348 122.573 121.223 0.003 0.000 2.450 22 L HA -0.169 4.171 4.340 -0.000 0.000 0.225 22 L C 2.154 179.027 176.870 0.004 0.000 1.145 22 L CA 1.672 56.514 54.840 0.004 0.000 0.801 22 L CB -1.054 41.007 42.059 0.003 0.000 0.924 22 L HN 0.431 nan 8.230 nan 0.000 0.447 23 T N -3.691 110.866 114.554 0.004 0.000 2.770 23 T HA -0.116 4.234 4.350 -0.000 0.000 0.258 23 T C 1.924 176.627 174.700 0.006 0.000 1.039 23 T CA 0.439 62.542 62.100 0.005 0.000 1.143 23 T CB -0.106 68.765 68.868 0.005 0.000 0.866 23 T HN 0.049 nan 8.240 nan 0.000 0.428 24 M N 1.194 120.797 119.600 0.005 0.000 2.065 24 M HA 0.047 4.527 4.480 -0.000 0.000 0.259 24 M C 2.539 178.842 176.300 0.006 0.000 1.069 24 M CA 1.500 56.803 55.300 0.005 0.000 1.110 24 M CB -1.103 31.500 32.600 0.004 0.000 1.328 24 M HN 0.359 nan 8.290 nan 0.000 0.405 25 I N 0.395 120.968 120.570 0.005 0.000 2.208 25 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 25 I C 2.392 178.513 176.117 0.007 0.000 1.097 25 I CA 1.778 63.081 61.300 0.006 0.000 1.363 25 I CB -0.175 37.828 38.000 0.005 0.000 1.051 25 I HN 0.207 nan 8.210 nan 0.000 0.413 26 A N 0.724 123.548 122.820 0.008 0.000 1.969 26 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 26 A C 2.307 179.898 177.584 0.012 0.000 1.169 26 A CA 1.550 53.593 52.037 0.009 0.000 0.635 26 A CB -0.516 18.490 19.000 0.009 0.000 0.810 26 A HN 0.532 nan 8.150 nan 0.000 0.445 27 M N -0.168 119.438 119.600 0.011 0.000 2.064 27 M HA -0.100 4.380 4.480 -0.000 0.000 0.260 27 M C 2.350 178.657 176.300 0.013 0.000 1.073 27 M CA 2.091 57.399 55.300 0.012 0.000 1.124 27 M CB -0.675 31.931 32.600 0.009 0.000 1.326 27 M HN 0.680 nan 8.290 nan 0.000 0.410 28 I N -1.353 119.224 120.570 0.010 0.000 2.248 28 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 28 I C 2.105 178.229 176.117 0.012 0.000 1.107 28 I CA 1.918 63.224 61.300 0.010 0.000 1.373 28 I CB -1.381 36.624 38.000 0.008 0.000 1.055 28 I HN 0.240 nan 8.210 nan 0.000 0.418 29 G N 1.952 110.760 108.800 0.012 0.000 2.637 29 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.215 29 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.215 29 G C 1.691 176.602 174.900 0.020 0.000 1.289 29 G CA 1.043 46.152 45.100 0.014 0.000 0.816 29 G HN 0.564 nan 8.290 nan 0.000 0.580 30 I N 1.465 122.048 120.570 0.023 0.000 2.479 30 I HA -0.244 3.926 4.170 -0.000 0.000 0.258 30 I C 2.862 179.003 176.117 0.039 0.000 1.165 30 I CA 1.371 62.692 61.300 0.034 0.000 1.422 30 I CB -0.109 37.912 38.000 0.036 0.000 1.087 30 I HN 0.260 nan 8.210 nan 0.000 0.441 31 A N 0.782 123.619 122.820 0.029 0.000 1.842 31 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 31 A C 2.339 179.942 177.584 0.031 0.000 1.206 31 A CA 2.064 54.116 52.037 0.026 0.000 0.630 31 A CB -1.686 17.325 19.000 0.017 0.000 0.839 31 A HN 0.501 nan 8.150 nan 0.000 0.447 32 G N -1.264 107.552 108.800 0.027 0.000 2.572 32 G HA2 0.102 4.062 3.960 -0.000 0.000 0.216 32 G HA3 0.102 4.062 3.960 -0.000 0.000 0.216 32 G C -0.770 174.152 174.900 0.038 0.000 1.133 32 G CA 0.966 46.083 45.100 0.028 0.000 0.791 32 G HN 0.548 nan 8.290 nan 0.000 0.538 33 P HA 0.176 nan 4.420 nan 0.000 0.251 33 P C 1.291 178.640 177.300 0.083 0.000 1.223 33 P CA 0.530 63.657 63.100 0.045 0.000 0.796 33 P CB 0.441 32.160 31.700 0.030 0.000 1.068 34 M N -1.227 118.436 119.600 0.105 0.000 2.412 34 M HA 0.216 4.696 4.480 -0.000 0.000 0.315 34 M C 1.126 177.501 176.300 0.126 0.000 1.092 34 M CA 0.161 55.572 55.300 0.184 0.000 0.974 34 M CB -0.059 32.658 32.600 0.195 0.000 1.437 34 M HN -0.001 nan 8.290 nan 0.000 0.524 35 I N -2.708 117.911 120.570 0.080 0.000 2.852 35 I HA 0.069 4.239 4.170 -0.000 0.000 0.264 35 I C 1.783 177.938 176.117 0.064 0.000 1.179 35 I CA 1.204 62.532 61.300 0.047 0.000 1.480 35 I CB -0.310 37.709 38.000 0.030 0.000 1.111 35 I HN 0.112 nan 8.210 nan 0.000 0.441 36 I N 0.019 120.643 120.570 0.091 0.000 2.406 36 I HA -0.148 4.022 4.170 -0.000 0.000 0.249 36 I C 2.422 178.641 176.117 0.169 0.000 1.122 36 I CA 1.008 62.365 61.300 0.095 0.000 1.431 36 I CB -0.090 37.952 38.000 0.069 0.000 1.087 36 I HN 0.370 nan 8.210 nan 0.000 0.424 37 F N 1.835 121.785 119.950 -0.000 0.000 2.046 37 F HA -0.347 4.180 4.527 -0.000 0.000 0.297 37 F C 2.439 178.239 175.800 -0.000 0.000 1.123 37 F CA 1.783 59.783 58.000 -0.000 0.000 1.199 37 F CB -0.045 38.955 39.000 -0.000 0.000 0.972 37 F HN 0.076 nan 8.300 nan 0.000 0.474 38 L N 0.530 121.767 121.223 0.023 0.000 2.079 38 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 38 L C 1.842 178.706 176.870 -0.010 0.000 1.081 38 L CA 1.631 56.393 54.840 -0.129 0.000 0.752 38 L CB -1.482 40.493 42.059 -0.140 0.000 0.896 38 L HN 0.200 nan 8.230 nan 0.000 0.433 39 L N -0.101 121.146 121.223 0.040 0.000 2.362 39 L HA -0.006 4.334 4.340 -0.000 0.000 0.219 39 L C 2.533 179.437 176.870 0.056 0.000 1.134 39 L CA 1.450 56.312 54.840 0.038 0.000 0.807 39 L CB -1.223 40.858 42.059 0.037 0.000 0.927 39 L HN 0.598 nan 8.230 nan 0.000 0.447 40 A N -1.555 121.326 122.820 0.102 0.000 2.115 40 A HA 0.006 4.326 4.320 -0.000 0.000 0.211 40 A C 2.129 179.781 177.584 0.113 0.000 1.169 40 A CA 0.442 52.541 52.037 0.104 0.000 0.787 40 A CB 0.010 19.082 19.000 0.119 0.000 0.858 40 A HN 0.137 nan 8.150 nan 0.000 0.474 41 V N -0.572 119.424 119.914 0.136 0.000 3.235 41 V HA 0.085 4.205 4.120 -0.000 0.000 0.259 41 V C 2.041 178.154 176.094 0.032 0.000 1.133 41 V CA 1.015 63.377 62.300 0.104 0.000 1.128 41 V CB -0.494 31.383 31.823 0.091 0.000 0.757 41 V HN 0.513 nan 8.190 nan 0.000 0.469 42 R N -0.202 120.307 120.500 0.015 0.000 2.290 42 R HA 0.277 4.617 4.340 -0.000 0.000 0.197 42 R C 0.402 176.709 176.300 0.011 0.000 0.913 42 R CA -0.169 55.931 56.100 0.000 0.000 1.040 42 R CB 0.253 30.544 30.300 -0.014 0.000 0.992 42 R HN 0.373 nan 8.270 nan 0.000 0.500 43 R N -0.380 120.134 120.500 0.024 0.000 1.324 43 R HA -0.159 4.181 4.340 -0.000 0.000 0.410 43 R C -1.048 175.261 176.300 0.016 0.000 1.331 43 R CA 0.703 56.817 56.100 0.023 0.000 1.209 43 R CB -0.816 29.495 30.300 0.019 0.000 3.484 43 R HN 0.474 nan 8.270 nan 0.000 0.489 44 G N 3.786 112.597 108.800 0.018 0.000 4.132 44 G HA2 0.155 4.115 3.960 -0.000 0.000 0.269 44 G HA3 0.155 4.115 3.960 -0.000 0.000 0.269 44 G C -0.604 174.304 174.900 0.013 0.000 2.594 44 G CA -0.079 45.029 45.100 0.013 0.000 0.600 44 G HN 0.762 nan 8.290 nan 0.000 0.341 45 N N 0.100 118.807 118.700 0.012 0.000 2.844 45 N HA -0.168 4.572 4.740 -0.000 0.000 0.298 45 N C 0.616 176.132 175.510 0.011 0.000 1.063 45 N CA 0.744 53.800 53.050 0.010 0.000 0.818 45 N CB -0.383 38.109 38.487 0.008 0.000 0.971 45 N HN 0.557 nan 8.380 nan 0.000 0.596 46 L N 0.000 121.231 121.223 0.014 0.000 2.949 46 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 46 L CA 0.000 54.849 54.840 0.014 0.000 0.813 46 L CB 0.000 42.070 42.059 0.019 0.000 0.961 46 L HN 0.000 nan 8.230 nan 0.000 0.502