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 1yyl_1_M DATA FIRST_RESID 2 DATA SEQUENCE NLHFcQLRcK SLGLLGKCAG SXcAc 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.638 175.510 0.213 0.000 1.280 2 N CA 0.000 53.131 53.050 0.135 0.000 0.885 2 N CB 0.000 38.543 38.487 0.094 0.000 1.341 3 L N 1.549 122.856 121.223 0.140 0.000 2.195 3 L HA -0.280 4.060 4.340 -0.000 0.000 0.225 3 L C 2.190 179.126 176.870 0.110 0.000 1.096 3 L CA 2.175 57.075 54.840 0.100 0.000 0.814 3 L CB -0.751 41.343 42.059 0.059 0.000 0.901 3 L HN 0.559 nan 8.230 nan 0.000 0.446 4 H N -1.442 117.684 119.070 0.094 0.000 2.321 4 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 4 H C 2.095 177.353 175.328 -0.117 0.000 1.087 4 H CA 2.409 58.437 56.048 -0.033 0.000 1.319 4 H CB -0.200 29.509 29.762 -0.088 0.000 1.379 4 H HN 0.451 nan 8.280 nan 0.000 0.501 5 F N -0.682 119.373 119.950 0.176 0.000 2.558 5 F HA -0.053 4.473 4.527 -0.000 0.000 0.298 5 F C 2.964 178.798 175.800 0.057 0.000 1.119 5 F CA 0.462 58.526 58.000 0.106 0.000 1.451 5 F CB -0.787 38.252 39.000 0.065 0.000 1.091 5 F HN 0.240 nan 8.300 nan 0.000 0.563 6 c N 0.457 119.181 118.600 0.207 0.000 2.462 6 c HA -0.153 4.417 4.570 -0.000 0.000 0.278 6 c C 2.747 176.868 174.090 0.052 0.000 1.253 6 c CA 1.192 57.587 56.329 0.110 0.000 1.713 6 c CB -1.026 41.535 42.510 0.085 0.000 2.049 6 c HN 0.520 nan 8.230 nan 0.000 0.477 7 Q N 0.032 119.838 119.800 0.011 0.000 2.084 7 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 7 Q C 2.143 178.124 176.000 -0.032 0.000 0.978 7 Q CA 1.541 57.324 55.803 -0.035 0.000 0.844 7 Q CB -0.274 28.404 28.738 -0.099 0.000 0.898 7 Q HN 0.640 nan 8.270 nan 0.000 0.426 8 L N 0.317 121.522 121.223 -0.031 0.000 2.017 8 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 8 L C 2.594 179.471 176.870 0.013 0.000 1.073 8 L CA 1.415 56.242 54.840 -0.023 0.000 0.745 8 L CB -0.210 41.824 42.059 -0.043 0.000 0.894 8 L HN 0.086 nan 8.230 nan 0.000 0.432 9 R N -0.793 119.735 120.500 0.046 0.000 2.070 9 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 9 R C 2.369 178.685 176.300 0.027 0.000 1.138 9 R CA 2.298 58.427 56.100 0.048 0.000 0.936 9 R CB -1.235 29.106 30.300 0.068 0.000 0.839 9 R HN 0.390 nan 8.270 nan 0.000 0.429 10 c N 0.712 119.325 118.600 0.023 0.000 2.388 10 c HA -0.112 4.457 4.570 -0.000 0.000 0.277 10 c C 2.494 176.586 174.090 0.004 0.000 1.210 10 c CA 1.401 57.737 56.329 0.012 0.000 1.743 10 c CB -0.897 41.618 42.510 0.009 0.000 2.047 10 c HN 0.576 nan 8.230 nan 0.000 0.458 11 K N 1.621 122.018 120.400 -0.004 0.000 2.173 11 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 11 K C 2.149 178.745 176.600 -0.005 0.000 1.046 11 K CA 1.893 58.173 56.287 -0.011 0.000 0.929 11 K CB -0.423 32.064 32.500 -0.023 0.000 0.720 11 K HN 0.570 nan 8.250 nan 0.000 0.453 12 S N -0.556 115.145 115.700 0.000 0.000 2.474 12 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 12 S C 1.212 175.815 174.600 0.004 0.000 0.997 12 S CA 0.856 59.058 58.200 0.004 0.000 0.949 12 S CB -0.124 63.083 63.200 0.011 0.000 0.766 12 S HN 0.357 nan 8.310 nan 0.000 0.517 13 L N 0.939 122.165 121.223 0.005 0.000 2.965 13 L HA 0.437 4.777 4.340 -0.000 0.000 0.254 13 L C 1.194 178.065 176.870 0.002 0.000 1.220 13 L CA 0.079 54.922 54.840 0.005 0.000 1.023 13 L CB 0.142 42.206 42.059 0.007 0.000 1.355 13 L HN 0.413 nan 8.230 nan 0.000 0.545 14 G N 1.074 109.874 108.800 -0.001 0.000 2.314 14 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.292 14 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.292 14 G C -0.354 174.544 174.900 -0.003 0.000 1.059 14 G CA 0.335 45.433 45.100 -0.003 0.000 0.982 14 G HN 0.283 nan 8.290 nan 0.000 0.505 15 L N -1.779 119.442 121.223 -0.004 0.000 2.403 15 L HA 0.699 5.039 4.340 -0.000 0.000 0.253 15 L C 0.392 177.258 176.870 -0.007 0.000 1.045 15 L CA -1.330 53.508 54.840 -0.004 0.000 0.845 15 L CB 1.716 43.775 42.059 0.000 0.000 1.447 15 L HN 0.044 nan 8.230 nan 0.000 0.411 16 L N 0.324 121.542 121.223 -0.007 0.000 2.343 16 L HA 0.686 5.026 4.340 -0.000 0.000 0.275 16 L C 0.231 177.096 176.870 -0.007 0.000 1.056 16 L CA -0.519 54.315 54.840 -0.011 0.000 0.804 16 L CB 1.609 43.661 42.059 -0.012 0.000 1.203 16 L HN 0.666 nan 8.230 nan 0.000 0.440 17 G N 1.856 110.650 108.800 -0.010 0.000 2.417 17 G HA2 0.614 4.573 3.960 -0.000 0.000 0.320 17 G HA3 0.614 4.573 3.960 -0.000 0.000 0.320 17 G C -1.119 173.779 174.900 -0.003 0.000 1.204 17 G CA -0.417 44.682 45.100 -0.002 0.000 0.923 17 G HN 0.652 nan 8.290 nan 0.000 0.466 18 K N 0.317 120.719 120.400 0.004 0.000 2.482 18 K HA 0.684 5.004 4.320 -0.000 0.000 0.257 18 K C -0.973 175.634 176.600 0.012 0.000 0.969 18 K CA -0.818 55.472 56.287 0.004 0.000 0.842 18 K CB 1.568 34.069 32.500 0.002 0.000 1.359 18 K HN 0.341 nan 8.250 nan 0.000 0.441 19 C N 1.124 120.432 119.300 0.013 0.000 2.463 19 C HA 0.705 5.165 4.460 -0.000 0.000 0.380 19 C C 0.081 175.078 174.990 0.012 0.000 1.264 19 C CA -0.184 58.844 59.018 0.017 0.000 2.161 19 C CB 0.260 28.012 27.740 0.020 0.000 2.515 19 C HN 0.792 nan 8.230 nan 0.000 0.565 20 A N 3.343 126.170 122.820 0.012 0.000 2.763 20 A HA 0.687 5.007 4.320 -0.000 0.000 0.325 20 A C 0.470 178.059 177.584 0.009 0.000 1.209 20 A CA 0.528 52.570 52.037 0.009 0.000 0.764 20 A CB -0.260 18.745 19.000 0.008 0.000 1.120 20 A HN 2.067 nan 8.150 nan 0.000 0.463 21 G N 1.517 110.323 108.800 0.009 0.000 2.509 21 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.259 21 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.259 21 G C 0.605 175.511 174.900 0.010 0.000 1.169 21 G CA 0.449 45.554 45.100 0.008 0.000 0.953 21 G HN 2.135 nan 8.290 nan 0.000 0.563 25 A N 4.116 126.947 122.820 0.017 0.000 2.454 25 A HA 0.954 5.274 4.320 -0.000 0.000 0.302 25 A C -0.279 177.312 177.584 0.011 0.000 1.079 25 A CA -0.369 51.676 52.037 0.013 0.000 0.731 25 A CB 1.172 20.177 19.000 0.010 0.000 1.299 25 A HN 1.330 nan 8.150 nan 0.000 0.413 26 c N 0.000 118.606 118.600 0.010 0.000 0.000 26 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 26 c CA 0.000 56.333 56.329 0.007 0.000 0.000 26 c CB 0.000 42.515 42.510 0.008 0.000 0.000 26 c HN 0.000 nan 8.230 nan 0.000 0.000