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 2co4_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSFLPNSEQQ KSVDIVFSSP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.858 174.900 -0.070 0.000 0.946 1 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 2 S N -0.551 115.076 115.700 -0.122 0.000 2.556 2 S HA 0.807 5.278 4.470 0.001 0.000 0.271 2 S C -1.195 173.300 174.600 -0.175 0.000 1.135 2 S CA -0.926 57.241 58.200 -0.055 0.000 0.858 2 S CB 1.735 64.944 63.200 0.014 0.000 1.114 2 S HN 0.573 nan 8.310 nan 0.000 0.468 3 F N 0.742 120.692 119.950 0.001 0.000 2.375 3 F HA 0.532 5.059 4.527 0.000 0.000 0.333 3 F C -0.008 175.792 175.800 0.001 0.000 1.104 3 F CA -0.833 57.168 58.000 0.001 0.000 1.149 3 F CB 0.885 39.886 39.000 0.001 0.000 1.190 3 F HN 0.385 nan 8.300 nan 0.000 0.533 4 L N 5.970 127.290 121.223 0.161 0.000 2.287 4 L HA 0.303 4.643 4.340 0.001 0.000 0.280 4 L C -1.424 175.507 176.870 0.102 0.000 1.055 4 L CA -1.284 53.613 54.840 0.096 0.000 0.863 4 L CB 0.774 42.861 42.059 0.047 0.000 1.245 4 L HN 0.383 nan 8.230 nan 0.000 0.432 5 P HA -0.156 nan 4.420 nan 0.000 0.218 5 P C 0.615 177.941 177.300 0.043 0.000 1.148 5 P CA 1.253 64.390 63.100 0.061 0.000 0.822 5 P CB 0.291 32.016 31.700 0.041 0.000 0.784 6 N N -0.080 118.643 118.700 0.038 0.000 2.512 6 N HA -0.059 4.681 4.740 0.001 0.000 0.183 6 N C 1.609 177.135 175.510 0.027 0.000 1.073 6 N CA 1.162 54.228 53.050 0.027 0.000 0.911 6 N CB -0.408 38.091 38.487 0.021 0.000 0.964 6 N HN 0.316 nan 8.380 nan 0.000 0.447 7 S N -0.635 115.087 115.700 0.036 0.000 2.575 7 S HA 0.052 4.522 4.470 0.001 0.000 0.215 7 S C 0.594 175.217 174.600 0.038 0.000 0.966 7 S CA -0.407 57.813 58.200 0.034 0.000 0.911 7 S CB 0.254 63.475 63.200 0.036 0.000 0.780 7 S HN 0.208 nan 8.310 nan 0.000 0.514 8 E N 1.312 121.536 120.200 0.041 0.000 2.384 8 E HA 0.149 4.500 4.350 0.001 0.000 0.266 8 E C -0.565 176.050 176.600 0.025 0.000 1.012 8 E CA 0.218 56.640 56.400 0.037 0.000 0.901 8 E CB 0.390 30.108 29.700 0.030 0.000 0.967 8 E HN 0.488 nan 8.360 nan 0.000 0.435 9 Q N 2.670 122.484 119.800 0.023 0.000 2.345 9 Q HA 0.208 4.549 4.340 0.001 0.000 0.275 9 Q C -1.321 174.688 176.000 0.015 0.000 1.063 9 Q CA -0.681 55.132 55.803 0.017 0.000 0.819 9 Q CB 2.424 31.172 28.738 0.017 0.000 1.356 9 Q HN 0.510 nan 8.270 nan 0.000 0.418 10 Q N 1.866 121.673 119.800 0.011 0.000 2.282 10 Q HA 0.492 4.833 4.340 0.001 0.000 0.260 10 Q C -1.504 174.502 176.000 0.009 0.000 0.964 10 Q CA -0.462 55.347 55.803 0.009 0.000 0.880 10 Q CB 1.466 30.208 28.738 0.007 0.000 1.286 10 Q HN 0.349 nan 8.270 nan 0.000 0.445 11 K N 1.128 121.534 120.400 0.010 0.000 2.427 11 K HA 0.493 4.813 4.320 0.001 0.000 0.252 11 K C -1.725 174.881 176.600 0.009 0.000 0.931 11 K CA -0.350 55.942 56.287 0.009 0.000 0.793 11 K CB 2.302 34.807 32.500 0.009 0.000 1.211 11 K HN 0.454 nan 8.250 nan 0.000 0.426 12 S N 2.425 118.130 115.700 0.008 0.000 2.536 12 S HA 0.813 5.283 4.470 0.001 0.000 0.287 12 S C -1.427 173.178 174.600 0.009 0.000 1.101 12 S CA -0.464 57.742 58.200 0.009 0.000 0.950 12 S CB 1.068 64.274 63.200 0.009 0.000 1.056 12 S HN 0.509 nan 8.310 nan 0.000 0.481 13 V N 0.759 120.679 119.914 0.010 0.000 3.181 13 V HA 0.730 4.851 4.120 0.001 0.000 0.308 13 V C -1.699 174.402 176.094 0.013 0.000 1.214 13 V CA -1.050 61.254 62.300 0.008 0.000 1.053 13 V CB 2.053 33.877 31.823 0.003 0.000 1.069 13 V HN 0.692 nan 8.190 nan 0.000 0.441 14 D N 2.416 122.822 120.400 0.010 0.000 2.233 14 D HA 0.587 5.227 4.640 0.001 0.000 0.240 14 D C -0.523 175.783 176.300 0.010 0.000 1.074 14 D CA -0.101 53.910 54.000 0.017 0.000 0.838 14 D CB 1.767 42.576 40.800 0.016 0.000 1.124 14 D HN 0.477 nan 8.370 nan 0.000 0.475 15 I N 2.455 123.042 120.570 0.029 0.000 2.331 15 I HA 0.240 4.410 4.170 0.001 0.000 0.292 15 I C 0.072 176.208 176.117 0.031 0.000 0.998 15 I CA -0.759 60.544 61.300 0.006 0.000 1.267 15 I CB 1.157 39.195 38.000 0.063 0.000 1.386 15 I HN 0.001 nan 8.210 nan 0.000 0.476 16 V N 7.299 127.172 119.914 -0.068 0.000 2.409 16 V HA 0.403 4.524 4.120 0.001 0.000 0.291 16 V C -0.508 175.516 176.094 -0.115 0.000 1.020 16 V CA -0.586 61.708 62.300 -0.011 0.000 0.848 16 V CB 1.427 33.240 31.823 -0.017 0.000 0.990 16 V HN 0.339 nan 8.190 nan 0.000 0.430 17 F N 2.328 122.279 119.950 0.001 0.000 2.411 17 F HA 0.547 5.074 4.527 0.000 0.000 0.352 17 F C 0.884 176.684 175.800 0.001 0.000 1.123 17 F CA -0.043 57.957 58.000 0.001 0.000 1.044 17 F CB 1.769 40.769 39.000 0.001 0.000 1.135 17 F HN 0.409 nan 8.300 nan 0.000 0.461 18 S N 1.054 116.834 115.700 0.133 0.000 2.654 18 S HA 0.373 4.844 4.470 0.001 0.000 0.283 18 S C -0.233 174.419 174.600 0.086 0.000 1.180 18 S CA -0.925 57.325 58.200 0.084 0.000 1.021 18 S CB 1.298 64.519 63.200 0.036 0.000 1.018 18 S HN 0.503 nan 8.310 nan 0.000 0.532 19 S N 2.865 118.601 115.700 0.059 0.000 2.498 19 S HA 0.602 5.073 4.470 0.001 0.000 0.281 19 S C -0.545 174.077 174.600 0.037 0.000 1.265 19 S CA -0.274 57.953 58.200 0.045 0.000 1.071 19 S CB -0.163 63.056 63.200 0.031 0.000 0.894 19 S HN 0.976 nan 8.310 nan 0.000 0.491 20 P HA 0.000 nan 4.420 nan 0.000 0.000 20 P CA 0.000 nan 63.100 nan 0.000 0.000 20 P CB 0.000 nan 31.700 nan 0.000 0.000