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 2kx5_1_B DATA FIRST_RESID 1 DATA SEQUENCE RVRcRQRKGR RIcIRIXP 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 1 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 V N -1.912 118.002 119.914 -0.000 0.000 2.472 2 V HA 0.519 4.809 4.120 -0.000 -0.169 0.290 2 V C -0.887 175.207 176.094 -0.000 0.000 1.037 2 V CA -2.119 60.181 62.300 -0.000 0.000 0.908 2 V CB 1.215 33.038 31.823 -0.000 0.000 0.985 2 V HN -0.002 8.188 8.190 -0.000 0.000 0.454 3 R N 5.299 125.799 120.500 -0.000 0.000 2.207 3 R HA 0.228 4.568 4.340 -0.000 0.000 0.334 3 R C -1.338 174.962 176.300 -0.000 0.000 1.013 3 R CA -0.678 55.422 56.100 -0.000 0.000 0.858 3 R CB 0.539 30.838 30.300 -0.000 0.000 1.094 3 R HN 0.761 8.907 8.270 -0.000 0.124 0.457 4 c N 6.445 125.045 118.600 -0.000 0.000 2.364 4 c HA 0.756 5.454 4.570 -0.000 -0.129 0.356 4 c C -0.181 173.909 174.090 -0.000 0.000 1.201 4 c CA -0.861 55.468 56.329 -0.000 0.000 2.227 4 c CB 1.590 44.100 42.510 -0.000 0.000 2.387 4 c HN 0.724 8.954 8.230 -0.000 0.000 0.546 5 R N 1.056 121.556 120.500 -0.000 0.000 2.651 5 R HA 0.247 4.587 4.340 -0.000 0.000 0.278 5 R C -1.923 174.377 176.300 -0.000 0.000 1.010 5 R CA -1.055 55.045 56.100 -0.000 0.000 0.896 5 R CB 3.736 34.035 30.300 -0.000 0.000 1.211 5 R HN 0.923 9.078 8.270 -0.000 0.114 0.456 6 Q N 4.302 124.102 119.800 -0.000 0.000 2.324 6 Q HA -0.054 4.390 4.340 -0.000 -0.104 0.257 6 Q C -0.441 175.559 176.000 -0.000 0.000 1.080 6 Q CA 0.176 55.979 55.803 -0.000 0.000 0.907 6 Q CB -0.839 27.899 28.738 -0.000 0.000 1.274 6 Q HN 0.370 8.640 8.270 -0.000 0.000 0.434 7 R N 5.741 126.241 120.500 -0.000 0.000 2.574 7 R HA 0.118 4.458 4.340 -0.000 0.000 0.288 7 R C -1.427 174.873 176.300 -0.000 0.000 1.004 7 R CA -0.748 55.352 56.100 -0.000 0.000 0.895 7 R CB 2.636 32.936 30.300 -0.000 0.000 1.191 7 R HN 1.004 9.170 8.270 -0.000 0.104 0.444 8 K N 4.847 125.247 120.400 -0.000 0.000 3.244 8 K HA -0.254 4.066 4.320 -0.000 0.000 0.270 8 K C 0.519 177.119 176.600 -0.000 0.000 1.016 8 K CA 0.321 56.608 56.287 -0.000 0.000 0.754 8 K CB -2.635 29.866 32.500 -0.000 0.000 1.326 8 K HN 0.766 9.016 8.250 -0.000 0.000 0.465 9 G N -4.410 104.390 108.800 -0.000 0.000 2.413 9 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.259 9 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.259 9 G C -0.732 174.168 174.900 -0.000 0.000 1.003 9 G CA 0.953 46.053 45.100 -0.000 0.000 0.629 9 G HN 0.368 8.658 8.290 -0.000 0.000 0.548 10 R N 0.599 121.099 120.500 -0.000 0.000 2.720 10 R HA 0.153 4.493 4.340 -0.000 0.000 0.272 10 R C -1.436 174.864 176.300 -0.000 0.000 0.991 10 R CA -1.807 54.293 56.100 -0.000 0.000 1.010 10 R CB 2.201 32.501 30.300 -0.000 0.000 1.141 10 R HN -0.558 7.527 8.270 -0.000 0.186 0.494 11 R N 2.654 123.154 120.500 -0.000 0.000 2.198 11 R HA 0.483 5.031 4.340 -0.000 -0.208 0.339 11 R C -0.501 175.799 176.300 -0.000 0.000 1.020 11 R CA -1.019 55.081 56.100 -0.000 0.000 0.864 11 R CB -0.353 29.947 30.300 -0.000 0.000 1.105 11 R HN 0.176 8.446 8.270 -0.000 0.000 0.463 12 I N 0.234 120.804 120.570 -0.000 0.000 2.428 12 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 12 I C -1.587 174.530 176.117 -0.000 0.000 1.019 12 I CA -0.750 60.550 61.300 -0.000 0.000 1.351 12 I CB 1.006 39.006 38.000 -0.000 0.000 1.412 12 I HN 0.689 8.819 8.210 -0.000 0.080 0.513 13 c N 5.286 123.886 118.600 -0.000 0.000 2.454 13 c HA 0.683 5.388 4.570 -0.000 -0.135 0.336 13 c C -0.118 173.972 174.090 -0.000 0.000 1.189 13 c CA -1.112 55.217 56.329 -0.000 0.000 1.877 13 c CB 2.168 44.678 42.510 -0.000 0.000 2.348 13 c HN 0.415 8.645 8.230 -0.000 0.000 0.508 14 I N 3.395 123.965 120.570 -0.000 0.000 2.439 14 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 14 I C -1.331 174.786 176.117 -0.000 0.000 1.021 14 I CA -1.170 60.130 61.300 -0.000 0.000 1.091 14 I CB 2.894 40.894 38.000 -0.000 0.000 1.242 14 I HN 0.984 9.133 8.210 -0.000 0.061 0.439 15 R N 7.693 128.193 120.500 -0.000 0.000 2.486 15 R HA -0.220 4.120 4.340 -0.000 0.000 0.303 15 R C -1.447 174.853 176.300 -0.000 0.000 0.958 15 R CA 1.223 57.322 56.100 -0.000 0.000 1.077 15 R CB -0.596 29.704 30.300 -0.000 0.000 0.921 15 R HN 0.456 8.726 8.270 -0.000 0.000 0.406 18 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 18 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 18 P CB 0.000 31.700 31.700 -0.000 0.000 0.000