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 1kmr_1_A DATA FIRST_RESID 11 DATA SEQUENCE CRALIKRIQA MIPKG 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 11 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 11 C C 0.000 174.990 174.990 -0.000 0.000 1.270 11 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 11 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 12 R N 4.021 124.521 120.500 -0.000 0.000 2.956 12 R HA 0.232 4.572 4.340 -0.000 0.000 0.106 12 R C -0.373 175.927 176.300 -0.000 0.000 0.710 12 R CA -0.555 55.545 56.100 -0.000 0.000 0.468 12 R CB -0.174 30.126 30.300 -0.000 0.000 0.593 12 R HN 0.075 8.345 8.270 -0.000 0.000 0.339 13 A N -0.377 122.443 122.820 -0.000 0.000 1.832 13 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 13 A C 2.126 179.710 177.584 -0.000 0.000 1.200 13 A CA 2.651 54.688 52.037 -0.000 0.000 0.610 13 A CB -0.921 18.079 19.000 -0.000 0.000 0.842 13 A HN 0.178 8.328 8.150 -0.000 0.000 0.444 14 L N -2.547 118.676 121.223 -0.000 0.000 2.156 14 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 14 L C 1.476 178.346 176.870 -0.000 0.000 1.095 14 L CA 2.806 57.646 54.840 -0.000 0.000 0.770 14 L CB -0.670 41.389 42.059 -0.000 0.000 0.914 14 L HN -0.215 8.015 8.230 -0.000 0.000 0.439 15 I N -0.207 120.363 120.570 -0.000 0.000 2.185 15 I HA -0.574 3.596 4.170 -0.000 0.000 0.246 15 I C 2.032 178.149 176.117 -0.000 0.000 1.088 15 I CA 4.095 65.395 61.300 -0.000 0.000 1.347 15 I CB -0.838 37.162 38.000 -0.000 0.000 1.041 15 I HN -0.187 8.023 8.210 -0.000 0.000 0.415 16 K N -1.070 119.330 120.400 -0.000 0.000 2.155 16 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 16 K C 2.713 179.313 176.600 -0.000 0.000 1.052 16 K CA 1.684 57.971 56.287 -0.000 0.000 0.948 16 K CB -0.927 31.573 32.500 -0.000 0.000 0.728 16 K HN -0.484 7.678 8.250 -0.000 0.089 0.448 17 R N -0.194 120.306 120.500 -0.000 0.000 2.082 17 R HA -0.304 4.036 4.340 -0.000 0.000 0.234 17 R C 2.431 178.731 176.300 -0.000 0.000 1.136 17 R CA 2.502 58.602 56.100 -0.000 0.000 0.935 17 R CB -0.629 29.671 30.300 -0.000 0.000 0.842 17 R HN -0.473 7.737 8.270 -0.000 0.060 0.430 18 I N -2.618 117.952 120.570 -0.000 0.000 2.163 18 I HA -0.434 3.736 4.170 -0.000 0.000 0.243 18 I C 2.027 178.144 176.117 -0.000 0.000 1.085 18 I CA 3.302 64.602 61.300 -0.000 0.000 1.347 18 I CB -0.916 37.084 38.000 -0.000 0.000 1.044 18 I HN 0.241 8.347 8.210 -0.000 0.105 0.408 19 Q N -0.312 119.488 119.800 -0.000 0.000 2.172 19 Q HA -0.367 3.973 4.340 -0.000 0.000 0.200 19 Q C 2.435 178.435 176.000 -0.000 0.000 0.964 19 Q CA 2.806 58.609 55.803 -0.000 0.000 0.855 19 Q CB -0.462 28.276 28.738 -0.000 0.000 0.918 19 Q HN 0.189 8.352 8.270 -0.000 0.107 0.444 20 A N 0.364 123.184 122.820 -0.000 0.000 1.927 20 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 20 A C 2.073 179.657 177.584 -0.000 0.000 1.185 20 A CA 3.019 55.056 52.037 -0.000 0.000 0.639 20 A CB -0.739 18.261 19.000 -0.000 0.000 0.820 20 A HN -0.088 7.958 8.150 -0.000 0.104 0.451 21 M N -3.764 115.836 119.600 -0.000 0.000 2.123 21 M HA -0.246 4.234 4.480 -0.000 0.000 0.263 21 M C 2.627 178.927 176.300 -0.000 0.000 1.069 21 M CA 1.981 57.282 55.300 -0.000 0.000 1.133 21 M CB -0.298 32.302 32.600 -0.000 0.000 1.356 21 M HN -0.662 7.628 8.290 -0.000 0.000 0.415 22 I N -0.708 119.862 120.570 -0.000 0.000 2.188 22 I HA -0.173 3.997 4.170 -0.000 0.000 0.237 22 I C -0.125 175.992 176.117 -0.000 0.000 1.073 22 I CA 5.366 66.666 61.300 -0.000 0.000 1.359 22 I CB -1.502 36.498 38.000 -0.000 0.000 1.083 22 I HN 0.353 8.449 8.210 -0.000 0.113 0.412 23 P HA 0.214 4.634 4.420 -0.000 0.000 0.331 23 P C -1.250 176.050 177.300 -0.000 0.000 1.438 23 P CA -0.974 62.126 63.100 -0.000 0.000 1.357 23 P CB 0.491 32.191 31.700 -0.000 0.000 1.643 24 K N -1.554 118.846 120.400 -0.000 0.000 3.372 24 K HA -0.348 3.972 4.320 -0.000 0.000 0.272 24 K C -0.806 175.794 176.600 -0.000 0.000 1.037 24 K CA 0.808 57.095 56.287 -0.000 0.000 0.777 24 K CB -2.565 29.935 32.500 -0.000 0.000 1.347 24 K HN 0.134 8.384 8.250 -0.000 0.000 0.460 25 G N 0.000 108.800 108.800 -0.000 0.000 5.446 25 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 25 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 25 G HN 0.000 8.290 8.290 -0.000 0.000 0.925