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 1yym_1_M DATA FIRST_RESID 2 DATA SEQUENCE NLHFcQLRcK SLGLLGKCAG SFcAc 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 0.000 175.605 175.510 0.159 0.000 1.280 2 N CA 0.000 53.127 53.050 0.129 0.000 0.885 2 N CB 0.000 38.590 38.487 0.173 0.000 1.341 3 L N 1.754 123.044 121.223 0.111 0.000 2.089 3 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 3 L C 2.241 179.173 176.870 0.104 0.000 1.079 3 L CA 2.074 56.967 54.840 0.088 0.000 0.758 3 L CB -0.649 41.449 42.059 0.065 0.000 0.891 3 L HN 0.588 nan 8.230 nan 0.000 0.433 4 H N -1.623 117.493 119.070 0.077 0.000 2.293 4 H HA -0.238 4.318 4.556 -0.000 0.000 0.300 4 H C 2.044 177.445 175.328 0.121 0.000 1.082 4 H CA 2.257 58.355 56.048 0.083 0.000 1.308 4 H CB -0.306 29.508 29.762 0.085 0.000 1.375 4 H HN 0.446 nan 8.280 nan 0.000 0.495 5 F N 0.904 120.937 119.950 0.138 0.000 2.407 5 F HA -0.095 4.432 4.527 0.000 0.000 0.299 5 F C 2.718 178.525 175.800 0.012 0.000 1.097 5 F CA 0.928 58.975 58.000 0.078 0.000 1.422 5 F CB -0.931 38.128 39.000 0.099 0.000 1.067 5 F HN 0.268 nan 8.300 nan 0.000 0.539 6 c N 0.578 119.140 118.600 -0.063 0.000 2.476 6 c HA -0.138 4.432 4.570 -0.000 0.000 0.278 6 c C 2.735 176.715 174.090 -0.182 0.000 1.274 6 c CA 1.451 57.694 56.329 -0.143 0.000 1.713 6 c CB -1.153 41.349 42.510 -0.013 0.000 2.039 6 c HN 0.601 nan 8.230 nan 0.000 0.484 7 Q N -0.101 119.614 119.800 -0.142 0.000 2.050 7 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 7 Q C 2.149 178.039 176.000 -0.184 0.000 0.980 7 Q CA 1.593 57.309 55.803 -0.144 0.000 0.840 7 Q CB -0.438 28.220 28.738 -0.134 0.000 0.898 7 Q HN 0.600 nan 8.270 nan 0.000 0.424 8 L N 1.104 122.183 121.223 -0.240 0.000 1.990 8 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 8 L C 2.374 179.110 176.870 -0.224 0.000 1.072 8 L CA 1.950 56.662 54.840 -0.213 0.000 0.755 8 L CB -0.528 41.425 42.059 -0.178 0.000 0.889 8 L HN 0.045 nan 8.230 nan 0.000 0.432 9 R N -1.007 119.268 120.500 -0.375 0.000 2.075 9 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 9 R C 2.370 178.546 176.300 -0.207 0.000 1.126 9 R CA 2.094 57.982 56.100 -0.353 0.000 0.963 9 R CB -1.247 28.699 30.300 -0.590 0.000 0.858 9 R HN 0.544 nan 8.270 nan 0.000 0.435 10 c N 0.305 118.794 118.600 -0.187 0.000 2.429 10 c HA 0.007 4.577 4.570 -0.000 0.000 0.277 10 c C 2.431 176.466 174.090 -0.092 0.000 1.262 10 c CA 0.905 57.164 56.329 -0.117 0.000 1.733 10 c CB -0.697 41.756 42.510 -0.095 0.000 2.010 10 c HN 0.459 nan 8.230 nan 0.000 0.483 11 K N 1.904 122.246 120.400 -0.098 0.000 2.103 11 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 11 K C 2.198 178.761 176.600 -0.062 0.000 1.048 11 K CA 1.792 58.035 56.287 -0.074 0.000 0.930 11 K CB -0.298 32.154 32.500 -0.079 0.000 0.716 11 K HN 0.635 nan 8.250 nan 0.000 0.444 12 S N -0.328 115.330 115.700 -0.071 0.000 2.537 12 S HA -0.073 4.397 4.470 -0.000 0.000 0.240 12 S C 1.250 175.824 174.600 -0.044 0.000 0.981 12 S CA 0.753 58.922 58.200 -0.052 0.000 0.948 12 S CB -0.202 62.966 63.200 -0.053 0.000 0.759 12 S HN 0.270 nan 8.310 nan 0.000 0.531 13 L N 0.825 122.019 121.223 -0.050 0.000 2.910 13 L HA 0.417 4.757 4.340 -0.000 0.000 0.252 13 L C 1.352 178.202 176.870 -0.034 0.000 1.195 13 L CA 0.062 54.878 54.840 -0.040 0.000 1.003 13 L CB -0.046 41.986 42.059 -0.045 0.000 1.328 13 L HN 0.476 nan 8.230 nan 0.000 0.540 14 G N 1.048 109.827 108.800 -0.034 0.000 2.246 14 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.273 14 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.273 14 G C -0.254 174.628 174.900 -0.030 0.000 1.055 14 G CA 0.388 45.471 45.100 -0.029 0.000 0.851 14 G HN 0.291 nan 8.290 nan 0.000 0.500 15 L N -1.749 119.451 121.223 -0.037 0.000 2.341 15 L HA 0.723 5.063 4.340 -0.000 0.000 0.254 15 L C 0.450 177.295 176.870 -0.041 0.000 1.040 15 L CA -1.330 53.489 54.840 -0.035 0.000 0.837 15 L CB 1.797 43.834 42.059 -0.036 0.000 1.425 15 L HN 0.035 nan 8.230 nan 0.000 0.414 16 L N 0.188 121.390 121.223 -0.035 0.000 2.360 16 L HA 0.695 5.035 4.340 -0.000 0.000 0.271 16 L C 0.286 177.133 176.870 -0.039 0.000 1.057 16 L CA -0.368 54.451 54.840 -0.036 0.000 0.803 16 L CB 1.604 43.648 42.059 -0.025 0.000 1.207 16 L HN 0.654 nan 8.230 nan 0.000 0.445 17 G N 1.506 110.280 108.800 -0.045 0.000 2.420 17 G HA2 0.721 4.681 3.960 -0.000 0.000 0.331 17 G HA3 0.721 4.681 3.960 -0.000 0.000 0.331 17 G C -1.451 173.436 174.900 -0.022 0.000 1.168 17 G CA -0.382 44.692 45.100 -0.043 0.000 0.936 17 G HN 0.667 nan 8.290 nan 0.000 0.479 18 K N -0.635 119.762 120.400 -0.006 0.000 2.597 18 K HA 0.472 4.792 4.320 -0.000 0.000 0.282 18 K C -1.342 175.274 176.600 0.027 0.000 0.975 18 K CA -0.850 55.442 56.287 0.009 0.000 0.867 18 K CB 0.850 33.355 32.500 0.008 0.000 1.465 18 K HN 0.439 nan 8.250 nan 0.000 0.417 19 C N 1.365 120.684 119.300 0.033 0.000 2.527 19 C HA 0.692 5.152 4.460 -0.000 0.000 0.396 19 C C 0.370 175.394 174.990 0.057 0.000 1.289 19 C CA -0.140 58.907 59.018 0.048 0.000 2.047 19 C CB 0.073 27.832 27.740 0.032 0.000 2.568 19 C HN 0.720 nan 8.230 nan 0.000 0.573 20 A N 3.558 126.436 122.820 0.096 0.000 2.802 20 A HA 0.657 4.977 4.320 -0.000 0.000 0.344 20 A C 0.743 178.415 177.584 0.147 0.000 1.215 20 A CA 0.518 52.624 52.037 0.115 0.000 0.821 20 A CB -0.494 18.586 19.000 0.134 0.000 1.099 20 A HN 1.968 nan 8.150 nan 0.000 0.479 21 G N 1.524 110.366 108.800 0.069 0.000 2.536 21 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.277 21 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.277 21 G C 1.305 176.167 174.900 -0.064 0.000 1.155 21 G CA 0.980 46.091 45.100 0.018 0.000 0.960 21 G HN 1.971 nan 8.290 nan 0.000 0.544 22 S N 0.248 115.802 115.700 -0.243 0.000 2.577 22 S HA 0.624 5.094 4.470 -0.000 0.000 0.219 22 S C 0.472 174.830 174.600 -0.405 0.000 0.962 22 S CA 0.122 58.114 58.200 -0.346 0.000 0.921 22 S CB -0.097 62.830 63.200 -0.455 0.000 0.789 22 S HN 0.576 nan 8.310 nan 0.000 0.497 23 F N 0.757 120.720 119.950 0.022 0.000 2.497 23 F HA 0.576 5.103 4.527 -0.000 0.000 0.331 23 F C 0.666 176.479 175.800 0.022 0.000 1.060 23 F CA -1.410 56.604 58.000 0.024 0.000 0.989 23 F CB 0.887 39.898 39.000 0.017 0.000 1.245 23 F HN 0.072 nan 8.300 nan 0.000 0.486 24 c N 2.248 120.994 118.600 0.244 0.000 2.350 24 c HA 0.891 5.461 4.570 -0.000 0.000 0.348 24 c C -0.179 173.964 174.090 0.089 0.000 1.260 24 c CA -0.257 56.146 56.329 0.124 0.000 1.966 24 c CB -0.936 41.628 42.510 0.090 0.000 2.380 24 c HN 0.847 nan 8.230 nan 0.000 0.535 25 A N 4.992 127.842 122.820 0.050 0.000 2.414 25 A HA 0.809 5.129 4.320 -0.000 0.000 0.306 25 A C -0.471 177.112 177.584 -0.003 0.000 1.054 25 A CA -0.409 51.641 52.037 0.022 0.000 0.724 25 A CB 0.842 19.860 19.000 0.030 0.000 1.267 25 A HN 1.009 nan 8.150 nan 0.000 0.418 26 c N 0.000 118.591 118.600 -0.016 0.000 0.000 26 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 26 c CA 0.000 56.313 56.329 -0.027 0.000 0.000 26 c CB 0.000 42.488 42.510 -0.037 0.000 0.000 26 c HN 0.000 nan 8.230 nan 0.000 0.000