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 1mvc_1_B DATA FIRST_RESID 471 DATA SEQUENCE KHKILHRLLQ D 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 471 K HA 0.000 nan 4.320 nan 0.000 0.191 471 K C 0.000 176.410 176.600 -0.317 0.000 0.988 471 K CA 0.000 56.064 56.287 -0.371 0.000 0.838 471 K CB 0.000 32.145 32.500 -0.592 0.000 1.064 472 H N 0.642 119.755 119.070 0.072 0.000 2.770 472 H HA -0.176 4.380 4.556 0.000 0.000 0.309 472 H C 0.897 176.344 175.328 0.198 0.000 1.206 472 H CA 1.218 57.357 56.048 0.152 0.000 1.147 472 H CB -1.276 28.637 29.762 0.253 0.000 1.422 472 H HN 0.877 nan 8.280 nan 0.000 0.420 473 K N 0.775 121.255 120.400 0.134 0.000 2.015 473 K HA -0.155 4.165 4.320 -0.000 0.000 0.216 473 K C 2.116 178.790 176.600 0.123 0.000 1.052 473 K CA 2.094 58.430 56.287 0.083 0.000 0.937 473 K CB -0.091 32.424 32.500 0.025 0.000 0.719 473 K HN 0.372 nan 8.250 nan 0.000 0.446 474 I N 0.947 121.579 120.570 0.102 0.000 2.163 474 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 474 I C 2.468 178.638 176.117 0.089 0.000 1.085 474 I CA 0.722 62.069 61.300 0.080 0.000 1.347 474 I CB -0.349 37.686 38.000 0.058 0.000 1.044 474 I HN 0.263 nan 8.210 nan 0.000 0.408 475 L N 0.591 121.877 121.223 0.105 0.000 2.042 475 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 475 L C 2.457 179.346 176.870 0.032 0.000 1.076 475 L CA 2.123 56.992 54.840 0.049 0.000 0.749 475 L CB -0.937 41.132 42.059 0.016 0.000 0.893 475 L HN 0.205 nan 8.230 nan 0.000 0.432 476 H N -0.627 118.472 119.070 0.049 0.000 2.321 476 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 476 H C 2.385 177.727 175.328 0.024 0.000 1.087 476 H CA 2.109 58.181 56.048 0.039 0.000 1.319 476 H CB -0.034 29.757 29.762 0.048 0.000 1.379 476 H HN 0.275 nan 8.280 nan 0.000 0.501 477 R N 0.039 120.631 120.500 0.152 0.000 2.091 477 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 477 R C 2.212 178.541 176.300 0.049 0.000 1.136 477 R CA 1.375 57.525 56.100 0.083 0.000 0.959 477 R CB -0.302 30.035 30.300 0.063 0.000 0.856 477 R HN 0.292 nan 8.270 nan 0.000 0.437 478 L N 0.368 121.614 121.223 0.039 0.000 2.156 478 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 478 L C 2.164 179.037 176.870 0.005 0.000 1.095 478 L CA 0.876 55.726 54.840 0.017 0.000 0.770 478 L CB -0.248 41.818 42.059 0.011 0.000 0.914 478 L HN 0.200 nan 8.230 nan 0.000 0.439 479 L N -0.544 120.676 121.223 -0.005 0.000 2.395 479 L HA -0.140 4.200 4.340 -0.000 0.000 0.218 479 L C 2.587 179.454 176.870 -0.004 0.000 1.130 479 L CA 0.490 55.318 54.840 -0.022 0.000 0.826 479 L CB -0.355 41.666 42.059 -0.063 0.000 0.941 479 L HN 0.379 nan 8.230 nan 0.000 0.451 480 Q N 0.417 120.227 119.800 0.016 0.000 2.133 480 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 480 Q C -0.188 175.820 176.000 0.013 0.000 0.991 480 Q CA 1.645 57.462 55.803 0.023 0.000 0.867 480 Q CB 0.126 28.884 28.738 0.033 0.000 0.911 480 Q HN 0.434 nan 8.270 nan 0.000 0.417 481 D N 0.000 120.405 120.400 0.009 0.000 0.000 481 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 481 D CA 0.000 54.003 54.000 0.005 0.000 0.000 481 D CB 0.000 40.801 40.800 0.002 0.000 0.000 481 D HN 0.000 nan 8.370 nan 0.000 0.000