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 1meq_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKIEPLGVAP TKAKRRVVQR EKR 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 K N 3.096 123.496 120.400 -0.000 0.000 2.345 2 K HA 0.378 4.698 4.320 -0.000 0.000 0.255 2 K C -1.790 174.810 176.600 -0.000 0.000 0.934 2 K CA -1.485 54.802 56.287 -0.000 0.000 0.801 2 K CB 1.927 34.427 32.500 -0.000 0.000 1.137 2 K HN -0.225 8.025 8.250 -0.000 0.000 0.424 3 I N 1.915 122.486 120.570 -0.000 0.000 2.603 3 I HA 0.166 4.336 4.170 -0.000 0.000 0.300 3 I C -1.720 174.397 176.117 -0.000 0.000 1.017 3 I CA -1.284 60.016 61.300 -0.000 0.000 1.098 3 I CB 2.906 40.906 38.000 -0.000 0.000 1.279 3 I HN 0.239 8.449 8.210 -0.000 0.000 0.437 4 E N 8.071 128.271 120.200 -0.000 0.000 2.207 4 E HA 0.523 4.873 4.350 -0.000 0.000 0.250 4 E C -1.893 174.707 176.600 -0.000 0.000 0.890 4 E CA -3.473 52.927 56.400 -0.000 0.000 0.749 4 E CB 1.386 31.086 29.700 -0.000 0.000 1.193 4 E HN 0.375 8.735 8.360 -0.000 0.000 0.423 5 P HA -0.157 4.263 4.420 -0.000 0.000 0.228 5 P C -0.270 177.030 177.300 -0.000 0.000 1.151 5 P CA 1.062 64.162 63.100 -0.000 0.000 0.770 5 P CB 0.051 31.751 31.700 -0.000 0.000 0.786 6 L N -3.974 117.249 121.223 -0.000 0.000 2.661 6 L HA -0.255 4.085 4.340 -0.000 0.000 0.236 6 L C 0.793 177.663 176.870 -0.000 0.000 1.176 6 L CA 1.035 55.875 54.840 -0.000 0.000 0.836 6 L CB -0.973 41.086 42.059 -0.000 0.000 0.960 6 L HN -0.345 7.806 8.230 -0.000 0.079 0.455 7 G N -3.672 105.128 108.800 -0.000 0.000 2.155 7 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.130 7 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.130 7 G C -0.567 174.333 174.900 -0.000 0.000 1.027 7 G CA -0.635 44.465 45.100 -0.000 0.000 0.705 7 G HN -0.428 7.747 8.290 -0.000 0.114 0.496 8 V N 1.165 121.079 119.914 -0.000 0.000 2.326 8 V HA 0.205 4.325 4.120 -0.000 0.000 0.281 8 V C -2.073 174.021 176.094 -0.000 0.000 1.015 8 V CA -1.948 60.352 62.300 -0.000 0.000 0.823 8 V CB -0.638 31.185 31.823 -0.000 0.000 1.009 8 V HN -0.691 7.499 8.190 -0.000 0.000 0.436 9 A N 8.210 131.030 122.820 -0.000 0.000 2.412 9 A HA 0.414 4.734 4.320 -0.000 0.000 0.334 9 A C -2.110 175.474 177.584 -0.000 0.000 1.419 9 A CA -3.124 48.913 52.037 -0.000 0.000 0.930 9 A CB 0.072 19.073 19.000 -0.000 0.000 1.149 9 A HN 0.242 8.392 8.150 -0.000 0.000 0.515 10 P HA 0.182 4.602 4.420 -0.000 0.000 0.284 10 P C -0.101 177.199 177.300 -0.000 0.000 1.343 10 P CA -0.540 62.560 63.100 -0.000 0.000 0.826 10 P CB 0.486 32.186 31.700 -0.000 0.000 0.956 11 T N 4.850 119.404 114.554 -0.000 0.000 2.699 11 T HA -0.478 3.872 4.350 -0.000 0.000 0.268 11 T C 1.449 176.149 174.700 -0.000 0.000 1.036 11 T CA 4.598 66.698 62.100 -0.000 0.000 1.147 11 T CB 0.205 69.073 68.868 -0.000 0.000 0.862 11 T HN 0.391 8.631 8.240 -0.000 0.000 0.446 12 K N -0.708 119.692 120.400 -0.000 0.000 2.044 12 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 12 K C 1.979 178.579 176.600 -0.000 0.000 1.049 12 K CA 2.505 58.792 56.287 -0.000 0.000 0.945 12 K CB -0.386 32.114 32.500 -0.000 0.000 0.724 12 K HN 0.055 8.294 8.250 -0.000 0.011 0.440 13 A N 0.305 123.125 122.820 -0.000 0.000 1.898 13 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 13 A C 1.862 179.446 177.584 -0.000 0.000 1.181 13 A CA 2.726 54.763 52.037 -0.000 0.000 0.620 13 A CB -0.855 18.145 19.000 -0.000 0.000 0.819 13 A HN -0.059 8.091 8.150 -0.000 0.000 0.442 14 K N -1.314 119.086 120.400 -0.000 0.000 2.103 14 K HA -0.373 3.947 4.320 -0.000 0.000 0.207 14 K C 2.438 179.038 176.600 -0.000 0.000 1.048 14 K CA 3.643 59.930 56.287 -0.000 0.000 0.930 14 K CB -0.193 32.307 32.500 -0.000 0.000 0.716 14 K HN 0.495 8.625 8.250 -0.000 0.120 0.444 15 R N -2.199 118.301 120.500 -0.000 0.000 2.073 15 R HA -0.301 4.039 4.340 -0.000 0.000 0.234 15 R C 2.657 178.957 176.300 -0.000 0.000 1.134 15 R CA 3.493 59.593 56.100 -0.000 0.000 0.952 15 R CB -0.058 30.242 30.300 -0.000 0.000 0.850 15 R HN -0.627 7.630 8.270 -0.000 0.014 0.433 16 R N -1.229 119.271 120.500 -0.000 0.000 2.127 16 R HA -0.166 4.376 4.340 -0.000 -0.202 0.217 16 R C 2.561 178.861 176.300 -0.000 0.000 1.074 16 R CA 2.595 58.695 56.100 -0.000 0.000 0.991 16 R CB 0.050 30.350 30.300 -0.000 0.000 0.895 16 R HN -0.757 7.513 8.270 -0.000 0.000 0.450 17 V N 1.134 121.048 119.914 -0.000 0.000 2.379 17 V HA -0.342 3.778 4.120 -0.000 0.000 0.245 17 V C 0.910 177.004 176.094 -0.000 0.000 1.044 17 V CA 3.641 65.941 62.300 -0.000 0.000 1.036 17 V CB 0.121 31.944 31.823 -0.000 0.000 0.664 17 V HN 0.723 8.687 8.190 -0.000 0.226 0.453 18 V N 0.291 120.205 119.914 -0.000 0.000 2.332 18 V HA -0.555 3.565 4.120 -0.000 0.000 0.248 18 V C 1.977 178.071 176.094 -0.000 0.000 1.055 18 V CA 4.953 67.254 62.300 -0.000 0.000 1.038 18 V CB -0.453 31.370 31.823 -0.000 0.000 0.651 18 V HN 0.553 8.603 8.190 -0.000 0.140 0.450 19 Q N -2.545 117.255 119.800 -0.000 0.000 2.096 19 Q HA -0.325 4.015 4.340 -0.000 0.000 0.204 19 Q C 1.842 177.842 176.000 -0.000 0.000 0.982 19 Q CA 3.084 58.887 55.803 -0.000 0.000 0.850 19 Q CB -0.432 28.305 28.738 -0.000 0.000 0.901 19 Q HN -0.611 7.659 8.270 -0.000 0.000 0.422 20 R N -1.894 118.606 120.500 -0.000 0.000 2.057 20 R HA -0.119 4.221 4.340 -0.000 0.000 0.224 20 R C 2.745 179.045 176.300 -0.000 0.000 1.136 20 R CA 2.041 58.142 56.100 -0.000 0.000 0.968 20 R CB -0.590 29.710 30.300 -0.000 0.000 0.863 20 R HN -0.863 7.314 8.270 -0.000 0.092 0.433 21 E N -1.207 118.993 120.200 -0.000 0.000 2.118 21 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 21 E C 0.253 176.853 176.600 -0.000 0.000 0.992 21 E CA 2.503 58.903 56.400 -0.000 0.000 0.804 21 E CB 0.578 30.278 29.700 -0.000 0.000 0.741 21 E HN 0.193 8.436 8.360 -0.000 0.116 0.458 22 K N -1.142 119.258 120.400 -0.000 0.000 2.449 22 K HA 0.183 4.503 4.320 -0.000 0.000 0.257 22 K C -1.440 175.160 176.600 -0.000 0.000 0.989 22 K CA -1.349 54.938 56.287 -0.000 0.000 0.916 22 K CB 0.697 33.197 32.500 -0.000 0.000 1.136 22 K HN 0.031 8.141 8.250 -0.000 0.140 0.439 23 R N 0.000 120.500 120.500 -0.000 0.000 2.786 23 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 23 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 23 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 23 R HN 0.000 8.270 8.270 -0.000 0.000 0.535