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 1un0_1_D DATA FIRST_RESID 36 DATA SEQUENCE MNRRKIAMPK RRMAFK 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 36 M HA 0.000 nan 4.480 nan 0.000 0.227 36 M C 0.000 176.299 176.300 -0.002 0.000 1.140 36 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 36 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 37 N N 0.561 119.260 118.700 -0.001 0.000 2.297 37 N HA 0.265 5.004 4.740 -0.001 0.000 0.208 37 N C -0.120 175.389 175.510 -0.001 0.000 1.176 37 N CA 0.391 53.441 53.050 -0.001 0.000 0.882 37 N CB 1.291 39.777 38.487 -0.000 0.000 1.134 37 N HN 0.420 nan 8.380 nan 0.000 0.489 38 R N 1.772 122.271 120.500 -0.001 0.000 2.320 38 R HA 0.332 4.671 4.340 -0.001 0.000 0.319 38 R C -0.376 175.923 176.300 -0.001 0.000 0.969 38 R CA -0.710 55.390 56.100 0.000 0.000 0.857 38 R CB 1.330 31.631 30.300 0.002 0.000 1.160 38 R HN -0.133 nan 8.270 nan 0.000 0.491 39 R N 1.749 122.249 120.500 -0.001 0.000 2.811 39 R HA 0.042 4.381 4.340 -0.001 0.000 0.265 39 R C 0.603 176.903 176.300 0.000 0.000 1.026 39 R CA -0.201 55.898 56.100 -0.002 0.000 1.142 39 R CB 0.108 30.407 30.300 -0.002 0.000 1.027 39 R HN 0.220 nan 8.270 nan 0.000 0.465 40 K N 1.136 121.535 120.400 -0.002 0.000 2.230 40 K HA 0.064 4.383 4.320 -0.001 0.000 0.253 40 K C 1.474 178.079 176.600 0.008 0.000 1.008 40 K CA 0.114 56.403 56.287 0.003 0.000 0.910 40 K CB 0.129 32.628 32.500 -0.002 0.000 0.994 40 K HN 0.488 nan 8.250 nan 0.000 0.495 41 I N 0.644 121.222 120.570 0.014 0.000 2.361 41 I HA -0.151 4.018 4.170 -0.001 0.000 0.251 41 I C 0.702 176.829 176.117 0.017 0.000 1.133 41 I CA 1.233 62.543 61.300 0.016 0.000 1.413 41 I CB -0.120 37.894 38.000 0.022 0.000 1.073 41 I HN 0.487 nan 8.210 nan 0.000 0.424 42 A N -0.431 122.400 122.820 0.019 0.000 2.574 42 A HA 0.476 4.795 4.320 -0.001 0.000 0.297 42 A C 0.391 177.982 177.584 0.012 0.000 1.062 42 A CA -0.639 51.409 52.037 0.019 0.000 0.686 42 A CB 1.182 20.200 19.000 0.029 0.000 1.285 42 A HN 0.141 nan 8.150 nan 0.000 0.403 43 M N 3.026 122.629 119.600 0.005 0.000 2.074 43 M HA 0.065 4.544 4.480 -0.001 0.000 0.259 43 M C -0.914 175.383 176.300 -0.005 0.000 1.079 43 M CA 2.471 57.767 55.300 -0.007 0.000 1.119 43 M CB -1.183 31.412 32.600 -0.008 0.000 1.297 43 M HN 0.620 nan 8.290 nan 0.000 0.416 44 P HA -0.332 nan 4.420 nan 0.000 0.271 44 P C -0.865 176.434 177.300 -0.003 0.000 1.272 44 P CA 1.592 64.707 63.100 0.026 0.000 1.296 44 P CB -0.654 31.077 31.700 0.051 0.000 0.698 45 K N 0.071 120.478 120.400 0.012 0.000 4.444 45 K HA -0.211 4.108 4.320 -0.001 0.000 0.281 45 K C 0.184 176.741 176.600 -0.072 0.000 0.817 45 K CA 1.135 57.329 56.287 -0.155 0.000 0.793 45 K CB -1.005 31.331 32.500 -0.273 0.000 1.784 45 K HN 0.391 nan 8.250 nan 0.000 0.424 46 R N 0.765 121.274 120.500 0.015 0.000 2.589 46 R HA 0.234 4.573 4.340 -0.001 0.000 0.293 46 R C 1.398 177.727 176.300 0.048 0.000 0.963 46 R CA -0.763 55.346 56.100 0.015 0.000 0.905 46 R CB 1.267 31.584 30.300 0.029 0.000 1.144 46 R HN 0.300 nan 8.270 nan 0.000 0.459 47 R N 2.486 123.002 120.500 0.026 0.000 2.096 47 R HA -0.186 4.153 4.340 -0.001 0.000 0.240 47 R C 1.661 178.007 176.300 0.076 0.000 1.139 47 R CA 2.070 58.200 56.100 0.049 0.000 0.952 47 R CB 0.059 30.374 30.300 0.025 0.000 0.854 47 R HN 0.565 nan 8.270 nan 0.000 0.436 48 M N -1.259 118.375 119.600 0.056 0.000 2.349 48 M HA 0.099 4.578 4.480 -0.001 0.000 0.266 48 M C 1.976 178.313 176.300 0.061 0.000 1.076 48 M CA 1.588 56.918 55.300 0.050 0.000 1.126 48 M CB -0.615 32.004 32.600 0.032 0.000 1.392 48 M HN 0.200 nan 8.290 nan 0.000 0.440 49 A N -0.030 122.839 122.820 0.081 0.000 2.063 49 A HA 0.218 4.537 4.320 -0.001 0.000 0.211 49 A C 0.842 178.500 177.584 0.123 0.000 1.177 49 A CA -0.382 51.704 52.037 0.082 0.000 0.759 49 A CB -0.343 18.701 19.000 0.073 0.000 0.857 49 A HN 0.344 nan 8.150 nan 0.000 0.468 50 F N 0.950 120.900 119.950 -0.000 0.000 2.553 50 F HA 0.419 4.946 4.527 -0.000 0.000 0.356 50 F C 0.805 176.605 175.800 -0.000 0.000 1.142 50 F CA 0.516 58.516 58.000 -0.000 0.000 1.322 50 F CB 0.254 39.254 39.000 -0.000 0.000 1.126 50 F HN 0.325 nan 8.300 nan 0.000 0.599 51 K N 0.000 119.905 120.400 -0.825 0.000 2.780 51 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 51 K CA 0.000 55.890 56.287 -0.661 0.000 0.838 51 K CB 0.000 32.228 32.500 -0.453 0.000 1.064 51 K HN 0.000 nan 8.250 nan 0.000 0.543