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 3ipq_1_B DATA FIRST_RESID 681 DATA SEQUENCE SLTERHKILH RLLQE 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 681 S HA 0.000 nan 4.470 nan 0.000 0.327 681 S C 0.000 174.622 174.600 0.037 0.000 1.055 681 S CA 0.000 58.205 58.200 0.009 0.000 1.107 681 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 682 L N 0.804 122.045 121.223 0.031 0.000 2.093 682 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 682 L C 2.727 179.689 176.870 0.152 0.000 1.085 682 L CA 1.854 56.749 54.840 0.091 0.000 0.755 682 L CB -1.034 40.988 42.059 -0.062 0.000 0.904 682 L HN 0.913 nan 8.230 nan 0.000 0.435 683 T N -0.176 114.381 114.554 0.004 0.000 2.684 683 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 683 T C 1.672 176.390 174.700 0.030 0.000 1.036 683 T CA 1.845 63.902 62.100 -0.071 0.000 1.148 683 T CB -0.302 68.422 68.868 -0.239 0.000 0.863 683 T HN 0.594 nan 8.240 nan 0.000 0.436 684 E N 1.474 121.696 120.200 0.035 0.000 2.153 684 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 684 E C 2.010 178.637 176.600 0.046 0.000 0.988 684 E CA 1.017 57.447 56.400 0.050 0.000 0.811 684 E CB -0.257 29.462 29.700 0.030 0.000 0.746 684 E HN 0.404 nan 8.360 nan 0.000 0.466 685 R N -0.262 120.269 120.500 0.053 0.000 2.310 685 R HA 0.097 4.437 4.340 -0.000 0.000 0.202 685 R C -0.019 176.101 176.300 -0.301 0.000 0.933 685 R CA 0.383 56.439 56.100 -0.074 0.000 1.054 685 R CB 0.142 30.397 30.300 -0.074 0.000 0.985 685 R HN 0.311 nan 8.270 nan 0.000 0.489 686 H N -0.688 118.396 119.070 0.023 0.000 2.439 686 H HA 0.234 4.790 4.556 0.000 0.000 0.230 686 H C 0.139 175.515 175.328 0.080 0.000 1.420 686 H CA -0.424 55.646 56.048 0.037 0.000 1.305 686 H CB 0.687 30.462 29.762 0.022 0.000 1.667 686 H HN -0.099 nan 8.280 nan 0.000 0.515 687 K N 0.432 120.902 120.400 0.118 0.000 2.057 687 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 687 K C 1.262 177.925 176.600 0.105 0.000 1.049 687 K CA 1.462 57.825 56.287 0.126 0.000 0.931 687 K CB 0.158 32.694 32.500 0.060 0.000 0.714 687 K HN 0.381 nan 8.250 nan 0.000 0.440 688 I N 0.568 121.184 120.570 0.077 0.000 2.202 688 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 688 I C 2.266 178.430 176.117 0.080 0.000 1.091 688 I CA 0.577 61.910 61.300 0.055 0.000 1.368 688 I CB -0.188 37.834 38.000 0.038 0.000 1.058 688 I HN 0.079 nan 8.210 nan 0.000 0.410 689 L N 0.511 121.806 121.223 0.120 0.000 2.042 689 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 689 L C 2.620 179.580 176.870 0.149 0.000 1.076 689 L CA 2.014 56.925 54.840 0.119 0.000 0.749 689 L CB -0.957 41.181 42.059 0.133 0.000 0.893 689 L HN 0.304 nan 8.230 nan 0.000 0.432 690 H N -0.776 118.327 119.070 0.054 0.000 2.319 690 H HA -0.262 4.294 4.556 -0.000 0.000 0.297 690 H C 2.480 177.821 175.328 0.023 0.000 1.097 690 H CA 1.769 57.839 56.048 0.036 0.000 1.285 690 H CB 0.173 29.962 29.762 0.045 0.000 1.368 690 H HN 0.287 nan 8.280 nan 0.000 0.495 691 R N 0.387 120.866 120.500 -0.036 0.000 2.081 691 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 691 R C 2.643 178.925 176.300 -0.030 0.000 1.131 691 R CA 1.357 57.398 56.100 -0.099 0.000 0.960 691 R CB -0.121 30.141 30.300 -0.063 0.000 0.856 691 R HN 0.354 nan 8.270 nan 0.000 0.436 692 L N 0.430 121.661 121.223 0.013 0.000 2.042 692 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 692 L C 2.386 179.270 176.870 0.024 0.000 1.076 692 L CA 1.228 56.079 54.840 0.018 0.000 0.749 692 L CB -0.379 41.697 42.059 0.028 0.000 0.893 692 L HN 0.285 nan 8.230 nan 0.000 0.432 693 L N -0.915 120.338 121.223 0.050 0.000 2.093 693 L HA -0.228 4.111 4.340 -0.000 0.000 0.208 693 L C 2.678 179.576 176.870 0.047 0.000 1.085 693 L CA 1.258 56.133 54.840 0.059 0.000 0.755 693 L CB -0.396 41.721 42.059 0.097 0.000 0.904 693 L HN 0.321 nan 8.230 nan 0.000 0.435 694 Q N -0.246 119.572 119.800 0.030 0.000 2.167 694 Q HA -0.105 4.234 4.340 -0.000 0.000 0.202 694 Q C 0.646 176.640 176.000 -0.010 0.000 0.970 694 Q CA 0.481 56.283 55.803 -0.002 0.000 0.855 694 Q CB -0.010 28.680 28.738 -0.080 0.000 0.911 694 Q HN 0.510 nan 8.270 nan 0.000 0.438 695 E N 0.000 120.192 120.200 -0.013 0.000 0.000 695 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 695 E CA 0.000 56.394 56.400 -0.010 0.000 0.000 695 E CB 0.000 29.697 29.700 -0.006 0.000 0.000 695 E HN 0.000 nan 8.360 nan 0.000 0.000