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 2k1v_1_A DATA FIRST_RESID 5 DATA SEQUENCE DLQTLcCTDG cSMTDLSALC 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 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N -0.721 120.502 121.223 -0.000 0.000 2.023 6 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 6 L C 1.199 178.069 176.870 -0.000 0.000 1.073 6 L CA 2.656 57.496 54.840 -0.000 0.000 0.745 6 L CB 0.238 42.297 42.059 -0.000 0.000 0.900 6 L HN -0.239 7.991 8.230 -0.000 0.000 0.435 7 Q N -2.392 117.408 119.800 -0.000 0.000 2.141 7 Q HA -0.168 4.172 4.340 -0.000 0.000 0.194 7 Q C 1.517 177.517 176.000 -0.000 0.000 0.975 7 Q CA 2.862 58.665 55.803 -0.000 0.000 0.834 7 Q CB -0.354 28.384 28.738 -0.000 0.000 0.916 7 Q HN -0.049 8.221 8.270 -0.000 0.000 0.484 8 T N 1.471 116.025 114.554 -0.000 0.000 2.622 8 T HA -0.283 4.067 4.350 -0.000 0.000 0.266 8 T C 1.853 176.553 174.700 -0.000 0.000 1.047 8 T CA 3.874 65.974 62.100 -0.000 0.000 1.159 8 T CB -0.484 68.384 68.868 -0.000 0.000 0.863 8 T HN -0.163 8.077 8.240 -0.000 0.000 0.422 9 L N -0.983 120.240 121.223 -0.000 0.000 2.456 9 L HA -0.008 4.332 4.340 -0.000 0.000 0.224 9 L C 1.053 177.923 176.870 -0.000 0.000 1.148 9 L CA 1.798 56.638 54.840 -0.000 0.000 0.825 9 L CB -0.331 41.728 42.059 -0.000 0.000 0.937 9 L HN -0.177 8.053 8.230 -0.000 0.000 0.450 10 c N -0.661 117.939 118.600 -0.000 0.000 2.425 10 c HA -0.332 4.236 4.570 -0.000 0.002 0.277 10 c C 1.956 176.046 174.090 -0.000 0.000 1.280 10 c CA 3.767 60.096 56.329 -0.000 0.000 1.744 10 c CB -2.433 40.077 42.510 -0.000 0.000 1.989 10 c HN -0.371 7.696 8.230 -0.000 0.163 0.491 11 C N -0.693 118.607 119.300 -0.000 0.000 2.450 11 C HA -0.191 4.269 4.460 -0.000 0.000 0.279 11 C C 1.568 176.558 174.990 -0.000 0.000 1.335 11 C CA 2.252 61.270 59.018 -0.000 0.000 1.749 11 C CB -1.498 26.242 27.740 -0.000 0.000 1.963 11 C HN 0.078 8.308 8.230 -0.000 0.000 0.501 12 T N 1.108 115.662 114.554 -0.000 0.000 2.781 12 T HA -0.149 4.201 4.350 -0.000 0.000 0.252 12 T C 0.539 175.239 174.700 -0.000 0.000 1.039 12 T CA 3.479 65.579 62.100 -0.000 0.000 1.147 12 T CB 0.295 69.163 68.868 -0.000 0.000 0.865 12 T HN -0.293 7.840 8.240 -0.000 0.107 0.423 13 D N -0.476 119.924 120.400 -0.000 0.000 2.652 13 D HA 0.147 4.787 4.640 -0.000 0.000 0.261 13 D C -0.152 176.148 176.300 -0.000 0.000 1.024 13 D CA -0.118 53.882 54.000 -0.000 0.000 0.958 13 D CB 2.470 43.270 40.800 -0.000 0.000 1.113 13 D HN 0.030 8.289 8.370 -0.000 0.111 0.471 14 G N -1.196 107.604 108.800 -0.000 0.000 2.306 14 G HA2 -0.148 3.990 3.960 -0.000 0.000 0.340 14 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.340 14 G C -2.054 172.846 174.900 -0.000 0.000 1.630 14 G CA -0.394 44.706 45.100 -0.000 0.000 0.937 14 G HN -0.390 7.900 8.290 -0.000 0.000 0.693 15 c N -0.255 118.345 118.600 -0.000 0.000 2.493 15 c HA 0.352 4.922 4.570 -0.000 0.000 0.326 15 c C -0.143 173.947 174.090 -0.000 0.000 1.200 15 c CA -2.740 53.589 56.329 -0.000 0.000 1.739 15 c CB 2.205 44.715 42.510 -0.000 0.000 2.300 15 c HN -0.029 8.201 8.230 -0.000 0.000 0.500 16 S N 3.054 118.754 115.700 -0.000 0.000 2.565 16 S HA 0.196 4.666 4.470 -0.000 0.000 0.276 16 S C 1.327 175.927 174.600 -0.000 0.000 1.326 16 S CA -0.132 58.068 58.200 -0.000 0.000 1.045 16 S CB 0.823 64.023 63.200 -0.000 0.000 0.918 16 S HN 0.290 8.600 8.310 -0.000 0.000 0.505 17 M N 4.267 123.867 119.600 -0.000 0.000 2.149 17 M HA -0.379 4.101 4.480 -0.000 0.000 0.261 17 M C 1.569 177.869 176.300 -0.000 0.000 1.064 17 M CA 4.808 60.108 55.300 -0.000 0.000 1.102 17 M CB -0.542 32.057 32.600 -0.000 0.000 1.369 17 M HN 0.644 8.934 8.290 -0.000 0.000 0.408 18 T N 0.469 115.023 114.554 -0.000 0.000 2.720 18 T HA -0.307 4.043 4.350 -0.000 0.000 0.268 18 T C 2.014 176.714 174.700 -0.000 0.000 1.037 18 T CA 4.948 67.048 62.100 -0.000 0.000 1.144 18 T CB -0.467 68.401 68.868 -0.000 0.000 0.864 18 T HN -0.164 8.066 8.240 -0.000 0.010 0.444 19 D N 2.290 122.690 120.400 -0.000 0.000 2.144 19 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 19 D C 2.213 178.513 176.300 -0.000 0.000 0.984 19 D CA 3.117 57.117 54.000 -0.000 0.000 0.834 19 D CB -0.803 39.997 40.800 -0.000 0.000 0.955 19 D HN -0.651 7.616 8.370 -0.000 0.103 0.465 20 L N -1.957 119.266 121.223 -0.000 0.000 2.129 20 L HA -0.415 3.925 4.340 -0.000 0.000 0.212 20 L C 1.574 178.444 176.870 -0.000 0.000 1.087 20 L CA 2.732 57.572 54.840 -0.000 0.000 0.757 20 L CB -0.566 41.493 42.059 -0.000 0.000 0.896 20 L HN -0.403 7.724 8.230 -0.000 0.104 0.434 21 S N -0.252 115.448 115.700 -0.000 0.000 2.402 21 S HA -0.383 4.087 4.470 -0.000 0.000 0.233 21 S C 1.173 175.773 174.600 -0.000 0.000 1.030 21 S CA 3.040 61.240 58.200 -0.000 0.000 1.003 21 S CB -0.441 62.759 63.200 -0.000 0.000 0.813 21 S HN -0.493 7.686 8.310 -0.000 0.130 0.477 22 A N -0.096 122.724 122.820 -0.000 0.000 1.933 22 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 22 A C 1.068 178.652 177.584 -0.000 0.000 1.175 22 A CA 2.286 54.323 52.037 -0.000 0.000 0.628 22 A CB -0.056 18.944 19.000 -0.000 0.000 0.814 22 A HN -0.418 7.707 8.150 -0.000 0.025 0.444 23 L N -2.093 119.130 121.223 -0.000 0.000 2.056 23 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 23 L C 1.410 178.280 176.870 -0.000 0.000 1.078 23 L CA 0.932 55.772 54.840 -0.000 0.000 0.749 23 L CB 0.390 42.449 42.059 -0.000 0.000 0.901 23 L HN -0.330 7.785 8.230 -0.000 0.116 0.433 24 C N 0.000 119.300 119.300 -0.000 0.000 0.000 24 C HA 0.000 4.460 4.460 -0.000 0.000 0.000 24 C CA 0.000 59.018 59.018 -0.000 0.000 0.000 24 C CB 0.000 27.740 27.740 -0.000 0.000 0.000 24 C HN 0.000 8.230 8.230 -0.000 0.000 0.000