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 3et3_1_P DATA FIRST_RESID 680 DATA SEQUENCE HSSLTERHKI LHRLLQ 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 680 H HA 0.000 nan 4.556 nan 0.000 0.296 680 H C 0.000 175.323 175.328 -0.009 0.000 0.993 680 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 680 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 681 S N 2.248 117.976 115.700 0.047 0.000 2.429 681 S HA 0.347 4.817 4.470 0.000 0.000 0.302 681 S C 0.594 175.211 174.600 0.028 0.000 1.115 681 S CA -0.451 57.765 58.200 0.027 0.000 1.095 681 S CB 0.585 63.784 63.200 -0.001 0.000 0.987 681 S HN 0.611 nan 8.310 nan 0.000 0.474 682 S N 6.026 121.741 115.700 0.024 0.000 2.608 682 S HA 0.247 4.717 4.470 0.000 0.000 0.261 682 S C 1.566 176.190 174.600 0.040 0.000 1.314 682 S CA -0.832 57.381 58.200 0.021 0.000 0.992 682 S CB 0.184 63.381 63.200 -0.005 0.000 0.935 682 S HN 0.603 nan 8.310 nan 0.000 0.564 683 L N 1.510 122.764 121.223 0.052 0.000 2.012 683 L HA -0.120 4.220 4.340 0.000 0.000 0.210 683 L C 3.108 180.071 176.870 0.155 0.000 1.073 683 L CA 2.645 57.560 54.840 0.125 0.000 0.748 683 L CB -2.674 39.394 42.059 0.016 0.000 0.891 683 L HN 1.095 nan 8.230 nan 0.000 0.431 684 T N -3.056 111.491 114.554 -0.012 0.000 2.720 684 T HA -0.220 4.130 4.350 0.000 0.000 0.268 684 T C 1.755 176.387 174.700 -0.114 0.000 1.037 684 T CA 1.363 63.370 62.100 -0.155 0.000 1.144 684 T CB -0.289 68.285 68.868 -0.489 0.000 0.864 684 T HN 0.125 nan 8.240 nan 0.000 0.444 685 E N 1.717 121.871 120.200 -0.076 0.000 2.118 685 E HA -0.085 4.265 4.350 0.000 0.000 0.195 685 E C 2.296 178.877 176.600 -0.031 0.000 0.992 685 E CA 1.088 57.460 56.400 -0.047 0.000 0.804 685 E CB -0.153 29.528 29.700 -0.031 0.000 0.741 685 E HN 0.765 nan 8.360 nan 0.000 0.458 686 R N -0.725 119.759 120.500 -0.027 0.000 2.388 686 R HA 0.167 4.507 4.340 0.000 0.000 0.247 686 R C -0.223 175.827 176.300 -0.417 0.000 0.931 686 R CA 0.170 56.164 56.100 -0.176 0.000 1.082 686 R CB -0.004 30.170 30.300 -0.209 0.000 1.135 686 R HN 0.152 nan 8.270 nan 0.000 0.525 687 H N 0.539 119.610 119.070 0.001 0.000 2.439 687 H HA 0.287 4.843 4.556 -0.000 0.000 0.228 687 H C -0.003 175.359 175.328 0.056 0.000 1.423 687 H CA -0.582 55.480 56.048 0.024 0.000 1.386 687 H CB 1.149 30.926 29.762 0.025 0.000 1.641 687 H HN 0.023 nan 8.280 nan 0.000 0.508 688 K N 0.582 121.046 120.400 0.107 0.000 2.057 688 K HA -0.093 4.227 4.320 0.000 0.000 0.207 688 K C 1.296 177.975 176.600 0.132 0.000 1.049 688 K CA 1.409 57.771 56.287 0.124 0.000 0.931 688 K CB 0.205 32.746 32.500 0.069 0.000 0.714 688 K HN 0.409 nan 8.250 nan 0.000 0.440 689 I N 1.193 121.822 120.570 0.098 0.000 2.202 689 I HA -0.268 3.902 4.170 0.000 0.000 0.242 689 I C 2.310 178.475 176.117 0.080 0.000 1.091 689 I CA 1.110 62.454 61.300 0.073 0.000 1.368 689 I CB -0.268 37.765 38.000 0.054 0.000 1.058 689 I HN 0.114 nan 8.210 nan 0.000 0.410 690 L N -0.085 121.206 121.223 0.114 0.000 2.017 690 L HA -0.298 4.042 4.340 0.000 0.000 0.208 690 L C 2.769 179.706 176.870 0.111 0.000 1.073 690 L CA 1.669 56.567 54.840 0.096 0.000 0.745 690 L CB -0.998 41.117 42.059 0.094 0.000 0.894 690 L HN 0.425 nan 8.230 nan 0.000 0.432 691 H N 0.400 119.498 119.070 0.047 0.000 2.319 691 H HA -0.259 4.297 4.556 0.000 0.000 0.297 691 H C 2.518 177.860 175.328 0.023 0.000 1.097 691 H CA 2.122 58.190 56.048 0.033 0.000 1.285 691 H CB 0.219 30.007 29.762 0.044 0.000 1.368 691 H HN 0.183 nan 8.280 nan 0.000 0.495 692 R N -0.124 120.349 120.500 -0.045 0.000 2.073 692 R HA -0.119 4.221 4.340 0.000 0.000 0.234 692 R C 2.460 178.712 176.300 -0.081 0.000 1.134 692 R CA 1.161 57.195 56.100 -0.109 0.000 0.952 692 R CB -0.084 30.200 30.300 -0.027 0.000 0.850 692 R HN 0.201 nan 8.270 nan 0.000 0.433 693 L N 0.749 121.954 121.223 -0.029 0.000 2.079 693 L HA -0.152 4.188 4.340 0.000 0.000 0.210 693 L C 2.080 178.931 176.870 -0.031 0.000 1.081 693 L CA 1.561 56.389 54.840 -0.020 0.000 0.752 693 L CB -0.580 41.480 42.059 0.002 0.000 0.896 693 L HN 0.275 nan 8.230 nan 0.000 0.433 694 L N -1.570 119.631 121.223 -0.036 0.000 2.291 694 L HA -0.108 4.232 4.340 0.000 0.000 0.214 694 L C 1.455 178.288 176.870 -0.062 0.000 1.120 694 L CA 0.290 55.111 54.840 -0.032 0.000 0.799 694 L CB -0.230 41.831 42.059 0.004 0.000 0.925 694 L HN 0.317 nan 8.230 nan 0.000 0.446 695 Q N 0.000 119.730 119.800 -0.117 0.000 2.315 695 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 695 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 695 Q CB 0.000 28.621 28.738 -0.195 0.000 1.108 695 Q HN 0.000 nan 8.270 nan 0.000 0.481