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 1dvw_10_A DATA FIRST_RESID 1 DATA SEQUENCE TLAVPGMTCA ACPITVKK 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 L N 3.196 124.419 121.223 -0.000 0.000 2.385 2 L HA 0.287 4.627 4.340 -0.000 0.000 0.273 2 L C -1.096 175.774 176.870 -0.000 0.000 0.990 2 L CA 0.390 55.230 54.840 -0.000 0.000 0.821 2 L CB 1.187 43.245 42.059 -0.000 0.000 1.279 2 L HN -0.438 7.792 8.230 -0.000 0.000 0.412 3 A N 3.431 126.251 122.820 -0.000 0.000 2.550 3 A HA 0.387 4.707 4.320 -0.000 0.000 0.282 3 A C -0.706 176.878 177.584 -0.000 0.000 1.071 3 A CA -0.427 51.610 52.037 -0.000 0.000 0.838 3 A CB 0.712 19.712 19.000 -0.000 0.000 1.361 3 A HN 0.146 8.296 8.150 -0.000 0.000 0.408 4 V N 0.084 119.998 119.914 -0.000 0.000 3.332 4 V HA 0.180 4.300 4.120 -0.000 0.000 0.305 4 V C -1.146 174.948 176.094 -0.000 0.000 1.114 4 V CA -2.342 59.958 62.300 -0.000 0.000 1.194 4 V CB -0.140 31.683 31.823 -0.000 0.000 1.027 4 V HN -0.060 8.130 8.190 -0.000 0.000 0.492 5 P HA -0.071 4.349 4.420 -0.000 0.000 0.276 5 P C -0.313 176.987 177.300 -0.000 0.000 1.253 5 P CA 0.542 63.642 63.100 -0.000 0.000 0.766 5 P CB -0.585 31.115 31.700 -0.000 0.000 0.845 6 G N 2.662 111.462 108.800 -0.000 0.000 2.352 6 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.204 6 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.204 6 G C -0.954 173.946 174.900 -0.000 0.000 1.004 6 G CA -0.410 44.691 45.100 -0.000 0.000 0.648 6 G HN 0.155 8.445 8.290 -0.000 0.000 0.491 7 M N -3.260 116.340 119.600 -0.000 0.000 7.319 7 M HA -0.555 3.925 4.480 -0.000 0.000 0.173 7 M C -0.578 175.722 176.300 -0.000 0.000 0.480 7 M CA 2.043 57.343 55.300 -0.000 0.000 1.311 7 M CB -0.575 32.025 32.600 -0.000 0.000 0.421 7 M HN -0.516 7.703 8.290 -0.000 0.071 0.185 8 T N -0.326 114.228 114.554 -0.000 0.000 3.102 8 T HA -0.274 4.174 4.350 -0.000 -0.098 0.447 8 T C -1.557 173.143 174.700 -0.000 0.000 0.772 8 T CA 1.437 63.537 62.100 -0.000 0.000 2.328 8 T CB -0.771 68.097 68.868 -0.000 0.000 1.672 8 T HN 0.058 8.298 8.240 -0.000 0.000 0.625 9 C N -1.099 118.201 119.300 -0.000 0.000 3.421 9 C HA 0.178 4.638 4.460 -0.000 0.000 0.194 9 C C -0.032 174.958 174.990 -0.000 0.000 1.418 9 C CA -1.062 57.956 59.018 -0.000 0.000 1.226 9 C CB -1.368 26.372 27.740 -0.000 0.000 1.875 9 C HN -0.288 7.942 8.230 -0.000 0.000 0.561 10 A N -2.058 120.762 122.820 -0.000 0.000 2.774 10 A HA -0.280 4.040 4.320 -0.000 0.000 0.290 10 A C 0.506 178.090 177.584 -0.000 0.000 1.484 10 A CA 3.034 55.071 52.037 -0.000 0.000 0.863 10 A CB -1.588 17.412 19.000 -0.000 0.000 0.989 10 A HN 0.538 8.688 8.150 -0.000 0.000 0.554 11 A N -4.126 118.694 122.820 -0.000 0.000 1.703 11 A HA 0.171 4.491 4.320 -0.000 0.000 0.211 11 A C -0.413 177.171 177.584 -0.000 0.000 1.773 11 A CA 0.621 52.658 52.037 -0.000 0.000 1.186 11 A CB 1.418 20.418 19.000 -0.000 0.000 1.117 11 A HN -0.010 8.101 8.150 -0.000 0.039 0.501 12 C N -2.902 116.398 119.300 -0.000 0.000 2.913 12 C HA 0.659 5.119 4.460 -0.000 0.000 0.246 12 C C -1.614 173.376 174.990 -0.000 0.000 1.857 12 C CA -3.301 55.717 59.018 -0.000 0.000 1.690 12 C CB -0.986 26.753 27.740 -0.000 0.000 3.235 12 C HN 0.053 8.283 8.230 -0.000 0.000 0.475 13 P HA 0.103 4.523 4.420 -0.000 0.000 0.230 13 P C 0.467 177.767 177.300 -0.000 0.000 1.158 13 P CA 1.642 64.742 63.100 -0.000 0.000 0.769 13 P CB -0.327 31.373 31.700 -0.000 0.000 0.807 14 I N -11.125 109.445 120.570 -0.000 0.000 3.228 14 I HA 0.107 4.277 4.170 -0.000 0.000 0.279 14 I C 0.463 176.579 176.117 -0.000 0.000 1.221 14 I CA 2.038 63.338 61.300 -0.000 0.000 1.458 14 I CB -0.331 37.669 38.000 -0.000 0.000 1.105 14 I HN -0.333 7.808 8.210 -0.000 0.069 0.445 15 T N 2.022 116.576 114.554 -0.000 0.000 2.818 15 T HA 0.008 4.358 4.350 -0.000 0.000 0.246 15 T C 1.066 175.766 174.700 -0.000 0.000 1.036 15 T CA 2.781 64.881 62.100 -0.000 0.000 1.160 15 T CB 1.111 69.980 68.868 -0.000 0.000 0.869 15 T HN -0.532 7.529 8.240 -0.000 0.179 0.419 16 V N 1.211 121.125 119.914 -0.000 0.000 3.164 16 V HA 0.069 4.189 4.120 -0.000 0.000 0.388 16 V C -0.881 175.213 176.094 -0.000 0.000 1.279 16 V CA -0.368 61.932 62.300 -0.000 0.000 1.426 16 V CB -1.143 30.680 31.823 -0.000 0.000 1.330 16 V HN -0.202 7.988 8.190 -0.000 0.000 0.511 17 K N 0.698 121.098 120.400 -0.000 0.000 2.515 17 K HA -0.245 4.139 4.320 -0.000 -0.064 0.196 17 K C 0.080 176.680 176.600 -0.000 0.000 1.038 17 K CA 0.710 56.997 56.287 -0.000 0.000 0.967 17 K CB 0.154 32.654 32.500 -0.000 0.000 0.780 17 K HN -0.818 7.316 8.250 -0.000 0.116 0.483 18 K N 0.000 120.400 120.400 -0.000 0.000 0.000 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 18 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 18 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 18 K HN 0.000 8.156 8.250 -0.000 0.094 0.000