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 1mnb_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPRGTRGKGR RIRR 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 P HA 0.119 4.539 4.420 -0.000 0.000 0.307 2 P C -0.935 176.365 177.300 -0.000 0.000 1.306 2 P CA -0.648 62.452 63.100 -0.000 0.000 0.742 2 P CB 0.848 32.548 31.700 -0.000 0.000 1.349 3 R N -0.699 119.801 120.500 -0.000 0.000 2.494 3 R HA 0.163 4.503 4.340 -0.000 0.000 0.284 3 R C 0.374 176.674 176.300 -0.000 0.000 1.525 3 R CA -0.793 55.307 56.100 -0.000 0.000 1.460 3 R CB 1.152 31.452 30.300 -0.000 0.000 1.134 3 R HN 0.124 8.466 8.270 -0.000 -0.072 0.592 4 G N 2.765 111.565 108.800 -0.000 0.000 2.764 4 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.219 4 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.219 4 G C 0.024 174.924 174.900 -0.000 0.000 1.259 4 G CA 1.729 46.829 45.100 -0.000 0.000 0.793 4 G HN 0.463 8.753 8.290 -0.000 0.000 0.633 5 T N -4.167 110.387 114.554 -0.000 0.000 2.862 5 T HA 0.134 4.667 4.350 -0.000 -0.183 0.276 5 T C -0.090 174.610 174.700 -0.000 0.000 0.974 5 T CA -1.494 60.606 62.100 -0.000 0.000 0.966 5 T CB 1.766 70.634 68.868 -0.000 0.000 1.072 5 T HN -0.518 7.722 8.240 -0.000 0.000 0.538 6 R N 1.632 122.132 120.500 -0.000 0.000 2.700 6 R HA 0.199 4.539 4.340 -0.000 0.000 0.399 6 R C -0.725 175.575 176.300 -0.000 0.000 1.115 6 R CA -0.577 55.523 56.100 -0.000 0.000 1.058 6 R CB 0.465 30.765 30.300 -0.000 0.000 1.389 6 R HN 0.035 8.305 8.270 -0.000 0.000 0.582 7 G N -0.515 108.285 108.800 -0.000 0.000 3.153 7 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 7 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 7 G C -0.772 174.128 174.900 -0.000 0.000 0.995 7 G CA -0.453 44.647 45.100 -0.000 0.000 0.783 7 G HN -0.144 8.146 8.290 -0.000 0.000 0.551 8 K N 1.745 122.145 120.400 -0.000 0.000 3.077 8 K HA -0.406 3.914 4.320 -0.000 0.000 0.264 8 K C -0.221 176.379 176.600 -0.000 0.000 1.008 8 K CA -0.047 56.240 56.287 -0.000 0.000 0.740 8 K CB -0.332 32.168 32.500 -0.000 0.000 1.273 8 K HN 0.430 8.680 8.250 -0.000 0.000 0.477 9 G N -3.035 105.765 108.800 -0.000 0.000 2.291 9 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.271 9 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.271 9 G C -1.199 173.701 174.900 -0.000 0.000 1.099 9 G CA -0.128 44.972 45.100 -0.000 0.000 0.919 9 G HN -0.127 8.127 8.290 -0.000 0.036 0.496 10 R N -1.603 118.897 120.500 -0.000 0.000 2.705 10 R HA 0.192 4.532 4.340 -0.000 0.000 0.246 10 R C -1.158 175.142 176.300 -0.000 0.000 1.142 10 R CA -1.486 54.614 56.100 -0.000 0.000 1.114 10 R CB 1.320 31.620 30.300 -0.000 0.000 1.256 10 R HN -0.262 8.008 8.270 -0.000 0.000 0.536 11 R N -1.724 118.776 120.500 -0.000 0.000 2.510 11 R HA 0.571 5.069 4.340 -0.000 -0.159 0.287 11 R C -1.312 174.988 176.300 -0.000 0.000 1.084 11 R CA -0.490 55.610 56.100 -0.000 0.000 0.934 11 R CB 2.458 32.758 30.300 -0.000 0.000 1.201 11 R HN 0.269 8.539 8.270 -0.000 0.000 0.431 12 I N 3.015 123.585 120.570 -0.000 0.000 3.181 12 I HA 0.270 4.440 4.170 -0.000 0.000 0.311 12 I C -2.965 173.152 176.117 -0.000 0.000 1.287 12 I CA -1.855 59.445 61.300 -0.000 0.000 0.958 12 I CB 4.853 42.853 38.000 -0.000 0.000 1.294 12 I HN 0.357 8.567 8.210 -0.000 0.000 0.467 13 R N 2.883 123.383 120.500 -0.000 0.000 2.507 13 R HA 0.202 4.542 4.340 -0.000 0.000 0.298 13 R C -1.502 174.798 176.300 -0.000 0.000 1.087 13 R CA -0.420 55.680 56.100 -0.000 0.000 0.917 13 R CB 0.757 31.057 30.300 -0.000 0.000 1.173 13 R HN 0.309 8.579 8.270 -0.000 0.000 0.472 14 R N 0.000 120.500 120.500 -0.000 0.000 2.786 14 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 14 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 14 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 14 R HN 0.000 8.362 8.270 -0.000 -0.092 0.535