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 2jh0_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEID 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.313 110.122 108.800 0.016 0.000 2.168 2 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.263 2 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.263 2 G C -0.329 174.586 174.900 0.025 0.000 0.977 2 G CA 0.670 45.781 45.100 0.017 0.000 0.659 2 G HN 1.382 nan 8.290 nan 0.000 0.533 3 L N 0.914 122.155 121.223 0.030 0.000 2.294 3 L HA 0.491 4.831 4.340 -0.000 0.000 0.283 3 L C 0.803 177.707 176.870 0.055 0.000 1.015 3 L CA -0.888 53.977 54.840 0.041 0.000 0.831 3 L CB 1.214 43.292 42.059 0.031 0.000 1.217 3 L HN 0.079 nan 8.230 nan 0.000 0.420 4 R N 3.831 124.385 120.500 0.090 0.000 2.298 4 R HA 0.179 4.519 4.340 -0.000 0.000 0.310 4 R C -1.589 174.767 176.300 0.093 0.000 1.068 4 R CA -1.604 54.569 56.100 0.122 0.000 0.957 4 R CB 0.760 31.200 30.300 0.234 0.000 1.003 4 R HN 0.299 nan 8.270 nan 0.000 0.454 5 P HA -0.183 nan 4.420 nan 0.000 0.216 5 P C 0.614 177.883 177.300 -0.051 0.000 1.150 5 P CA 1.392 64.494 63.100 0.004 0.000 0.843 5 P CB 0.219 31.918 31.700 -0.002 0.000 0.787 6 L N -4.238 116.928 121.223 -0.095 0.000 2.592 6 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 6 L C 1.198 177.620 176.870 -0.747 0.000 1.127 6 L CA 0.358 54.970 54.840 -0.380 0.000 0.884 6 L CB -0.189 41.602 42.059 -0.447 0.000 1.065 6 L HN -0.030 nan 8.230 nan 0.000 0.457 7 F N -0.897 119.053 119.950 -0.000 0.000 1.996 7 F HA 0.128 4.655 4.527 -0.000 0.000 0.222 7 F C 2.076 177.876 175.800 -0.000 0.000 1.203 7 F CA -0.363 57.637 58.000 -0.000 0.000 1.296 7 F CB -0.156 38.844 39.000 -0.000 0.000 1.782 7 F HN -0.313 nan 8.300 nan 0.000 0.334 8 E N 1.109 121.433 120.200 0.206 0.000 2.097 8 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 8 E C 1.776 178.411 176.600 0.058 0.000 1.000 8 E CA 1.542 58.005 56.400 0.105 0.000 0.804 8 E CB -0.265 29.483 29.700 0.080 0.000 0.740 8 E HN 0.219 nan 8.360 nan 0.000 0.454 9 K N 0.625 121.051 120.400 0.044 0.000 2.209 9 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 9 K C 0.946 177.547 176.600 0.001 0.000 1.048 9 K CA 1.207 57.504 56.287 0.016 0.000 0.940 9 K CB 0.118 32.623 32.500 0.008 0.000 0.729 9 K HN -0.023 nan 8.250 nan 0.000 0.451 10 K N -0.221 120.172 120.400 -0.010 0.000 2.373 10 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 10 K C 0.023 176.618 176.600 -0.007 0.000 1.025 10 K CA 0.082 56.354 56.287 -0.026 0.000 1.115 10 K CB 0.912 33.370 32.500 -0.070 0.000 0.858 10 K HN 0.000 nan 8.250 nan 0.000 0.525 11 S N 1.223 116.934 115.700 0.019 0.000 3.631 11 S HA -0.149 4.321 4.470 -0.000 0.000 0.366 11 S C -0.271 174.357 174.600 0.046 0.000 0.993 11 S CA 0.296 58.517 58.200 0.035 0.000 1.167 11 S CB -1.179 62.034 63.200 0.022 0.000 0.909 11 S HN 0.278 nan 8.310 nan 0.000 0.478 12 L N 1.113 122.380 121.223 0.072 0.000 2.346 12 L HA 0.621 4.961 4.340 -0.000 0.000 0.274 12 L C 0.688 177.722 176.870 0.274 0.000 1.007 12 L CA -0.855 54.053 54.840 0.114 0.000 0.818 12 L CB 1.653 43.722 42.059 0.017 0.000 1.284 12 L HN 0.326 nan 8.230 nan 0.000 0.424 13 E N 1.530 121.870 120.200 0.233 0.000 2.601 13 E HA 0.387 4.736 4.350 -0.000 0.000 0.250 13 E C 0.394 177.107 176.600 0.189 0.000 1.099 13 E CA -0.532 55.977 56.400 0.181 0.000 0.968 13 E CB 1.937 31.682 29.700 0.074 0.000 1.290 13 E HN 0.653 nan 8.360 nan 0.000 0.505 14 I N -3.423 117.144 120.570 -0.004 0.000 4.730 14 I HA 0.311 4.481 4.170 -0.000 0.000 0.332 14 I C -0.085 176.030 176.117 -0.003 0.000 1.299 14 I CA -0.275 61.023 61.300 -0.003 0.000 1.294 14 I CB 0.690 38.688 38.000 -0.003 0.000 1.317 14 I HN 0.080 nan 8.210 nan 0.000 0.457 15 D N 0.000 120.398 120.400 -0.003 0.000 6.856 15 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 15 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 15 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 15 D HN 0.000 nan 8.370 nan 0.000 0.683