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 2xum_1_S DATA FIRST_RESID 790 DATA SEQUENCE EVVKLLLEHG ADVDAQDK 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 790 E HA 0.000 nan 4.350 nan 0.000 0.291 790 E C 0.000 176.600 176.600 -0.001 0.000 1.382 790 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 790 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 791 V N 0.642 120.556 119.914 0.000 0.000 2.427 791 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 791 V C 2.299 178.395 176.094 0.002 0.000 1.051 791 V CA 1.924 64.224 62.300 0.001 0.000 1.048 791 V CB -0.031 31.793 31.823 0.001 0.000 0.666 791 V HN 0.323 nan 8.190 nan 0.000 0.456 792 V N -0.096 119.820 119.914 0.003 0.000 2.287 792 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 792 V C 2.389 178.487 176.094 0.007 0.000 1.053 792 V CA 2.382 64.685 62.300 0.005 0.000 1.027 792 V CB -0.716 31.110 31.823 0.005 0.000 0.646 792 V HN 0.476 nan 8.190 nan 0.000 0.447 793 K N -0.128 120.275 120.400 0.004 0.000 2.097 793 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 793 K C 2.050 178.650 176.600 -0.000 0.000 1.050 793 K CA 1.177 57.466 56.287 0.003 0.000 0.938 793 K CB -0.338 32.161 32.500 -0.000 0.000 0.718 793 K HN 0.390 nan 8.250 nan 0.000 0.442 794 L N 0.123 121.345 121.223 -0.002 0.000 2.131 794 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 794 L C 1.462 178.332 176.870 0.000 0.000 1.092 794 L CA 0.837 55.674 54.840 -0.004 0.000 0.759 794 L CB -0.035 42.021 42.059 -0.004 0.000 0.903 794 L HN 0.185 nan 8.230 nan 0.000 0.435 795 L N -1.018 120.209 121.223 0.006 0.000 2.270 795 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 795 L C 1.963 178.844 176.870 0.019 0.000 1.104 795 L CA 1.389 56.235 54.840 0.010 0.000 0.804 795 L CB -0.404 41.660 42.059 0.009 0.000 0.937 795 L HN 0.199 nan 8.230 nan 0.000 0.450 796 L N -0.587 120.649 121.223 0.022 0.000 2.509 796 L HA 0.017 4.357 4.340 -0.000 0.000 0.222 796 L C 1.073 177.979 176.870 0.060 0.000 1.123 796 L CA -0.123 54.741 54.840 0.039 0.000 0.856 796 L CB -0.253 41.828 42.059 0.036 0.000 0.985 796 L HN 0.326 nan 8.230 nan 0.000 0.456 797 E N 1.292 121.507 120.200 0.025 0.000 2.398 797 E HA 0.035 4.385 4.350 -0.000 0.000 0.263 797 E C -0.522 176.091 176.600 0.022 0.000 1.046 797 E CA -0.338 56.050 56.400 -0.019 0.000 0.908 797 E CB 0.454 30.117 29.700 -0.062 0.000 0.963 797 E HN 0.245 nan 8.360 nan 0.000 0.431 798 H N 0.626 119.696 119.070 -0.000 0.000 2.797 798 H HA 0.560 5.116 4.556 -0.000 0.000 0.372 798 H C -0.149 175.179 175.328 -0.000 0.000 1.168 798 H CA -0.916 55.132 56.048 -0.000 0.000 1.163 798 H CB 1.349 31.111 29.762 -0.000 0.000 1.778 798 H HN 0.643 nan 8.280 nan 0.000 0.551 799 G N -0.553 108.324 108.800 0.129 0.000 2.510 799 G HA2 0.451 4.411 3.960 -0.000 0.000 0.280 799 G HA3 0.451 4.411 3.960 -0.000 0.000 0.280 799 G C -0.125 174.873 174.900 0.164 0.000 1.386 799 G CA -0.266 44.882 45.100 0.081 0.000 1.047 799 G HN 0.783 nan 8.290 nan 0.000 0.527 800 A N -0.352 122.523 122.820 0.092 0.000 2.616 800 A HA 0.403 4.723 4.320 -0.000 0.000 0.294 800 A C -0.130 177.483 177.584 0.047 0.000 1.091 800 A CA -0.270 51.818 52.037 0.085 0.000 0.971 800 A CB 0.126 19.166 19.000 0.067 0.000 1.222 800 A HN 0.403 nan 8.150 nan 0.000 0.521 801 D N 1.432 121.856 120.400 0.041 0.000 2.417 801 D HA 0.344 4.983 4.640 -0.000 0.000 0.250 801 D C 0.429 176.739 176.300 0.017 0.000 1.166 801 D CA 0.876 54.891 54.000 0.025 0.000 0.881 801 D CB 1.504 42.318 40.800 0.022 0.000 1.164 801 D HN 0.448 nan 8.370 nan 0.000 0.467 802 V N -0.701 119.221 119.914 0.013 0.000 3.160 802 V HA 0.424 4.544 4.120 -0.000 0.000 0.310 802 V C -0.354 175.744 176.094 0.006 0.000 1.181 802 V CA -1.137 61.168 62.300 0.008 0.000 1.047 802 V CB 2.116 33.943 31.823 0.007 0.000 1.068 802 V HN 0.076 nan 8.190 nan 0.000 0.441 803 D N 2.457 122.860 120.400 0.004 0.000 2.600 803 D HA 0.627 5.267 4.640 -0.000 0.000 0.226 803 D C 0.134 176.436 176.300 0.003 0.000 1.119 803 D CA 1.055 55.057 54.000 0.003 0.000 1.051 803 D CB 0.122 40.923 40.800 0.002 0.000 1.106 803 D HN 1.117 nan 8.370 nan 0.000 0.491 804 A N 1.750 124.572 122.820 0.004 0.000 2.465 804 A HA 0.417 4.737 4.320 -0.000 0.000 0.292 804 A C -0.398 177.189 177.584 0.004 0.000 1.041 804 A CA -0.895 51.145 52.037 0.004 0.000 0.718 804 A CB 1.420 20.422 19.000 0.004 0.000 1.266 804 A HN 0.106 nan 8.150 nan 0.000 0.403 805 Q N 2.464 122.266 119.800 0.003 0.000 2.352 805 Q HA 0.311 4.651 4.340 -0.000 0.000 0.260 805 Q C 0.354 176.356 176.000 0.003 0.000 0.976 805 Q CA 1.287 57.092 55.803 0.003 0.000 0.881 805 Q CB 0.358 29.098 28.738 0.003 0.000 1.235 805 Q HN 0.914 nan 8.270 nan 0.000 0.419 806 D N 1.916 122.318 120.400 0.003 0.000 2.755 806 D HA -0.273 4.367 4.640 -0.000 0.000 0.227 806 D C -0.733 175.569 176.300 0.004 0.000 1.211 806 D CA 0.765 54.767 54.000 0.003 0.000 0.663 806 D CB -0.605 40.196 40.800 0.003 0.000 0.983 806 D HN 0.568 nan 8.370 nan 0.000 0.407 807 K N 0.000 120.403 120.400 0.005 0.000 0.000 807 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 807 K CA 0.000 56.290 56.287 0.005 0.000 0.000 807 K CB 0.000 32.504 32.500 0.006 0.000 0.000 807 K HN 0.000 nan 8.250 nan 0.000 0.000