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 2nx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQNPcSLQQP GcSSAcAPAc RLSccSLG 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 Q N 0.321 120.121 119.800 -0.000 0.000 2.205 2 Q HA 0.132 4.472 4.340 -0.000 0.000 0.249 2 Q C -0.879 175.121 176.000 -0.000 0.000 0.948 2 Q CA -0.480 55.324 55.803 -0.000 0.000 0.895 2 Q CB 1.688 30.426 28.738 -0.000 0.000 1.249 2 Q HN 0.047 8.317 8.270 -0.000 0.000 0.458 3 N N 2.051 120.751 118.700 -0.000 0.000 2.707 3 N HA 0.308 5.048 4.740 -0.000 0.000 0.235 3 N C -0.871 174.639 175.510 -0.000 0.000 1.028 3 N CA -2.093 50.957 53.050 -0.000 0.000 0.906 3 N CB 0.594 39.081 38.487 -0.000 0.000 1.131 3 N HN 0.244 8.624 8.380 -0.000 0.000 0.509 4 P HA 0.002 4.422 4.420 -0.000 0.000 0.226 4 P C 0.735 178.035 177.300 -0.000 0.000 1.153 4 P CA 0.980 64.080 63.100 -0.000 0.000 0.777 4 P CB 0.292 31.992 31.700 -0.000 0.000 0.794 5 c N -1.764 116.836 118.600 -0.000 0.000 2.422 5 c HA -0.250 4.320 4.570 -0.000 0.000 0.279 5 c C 2.317 176.407 174.090 -0.000 0.000 1.305 5 c CA 3.284 59.613 56.329 -0.000 0.000 1.757 5 c CB -1.853 40.657 42.510 -0.000 0.000 1.962 5 c HN -0.023 8.272 8.230 -0.000 -0.064 0.499 6 S N 0.673 116.373 115.700 -0.000 0.000 2.382 6 S HA -0.275 4.408 4.470 -0.000 -0.212 0.228 6 S C 1.559 176.159 174.600 -0.000 0.000 1.027 6 S CA 2.817 61.017 58.200 -0.000 0.000 0.991 6 S CB -0.201 62.999 63.200 -0.000 0.000 0.823 6 S HN -0.496 7.981 8.310 -0.000 -0.167 0.469 7 L N 0.173 121.396 121.223 -0.000 0.000 2.093 7 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 7 L C 1.170 178.040 176.870 -0.000 0.000 1.085 7 L CA 2.520 57.361 54.840 -0.000 0.000 0.755 7 L CB 0.255 42.314 42.059 -0.000 0.000 0.904 7 L HN -0.610 7.489 8.230 -0.000 0.131 0.435 8 Q N -3.164 116.636 119.800 -0.000 0.000 2.212 8 Q HA -0.104 4.236 4.340 -0.000 0.000 0.199 8 Q C 0.621 176.621 176.000 -0.000 0.000 0.950 8 Q CA 1.177 56.980 55.803 -0.000 0.000 0.863 8 Q CB 1.008 29.746 28.738 -0.000 0.000 0.944 8 Q HN -0.503 7.662 8.270 -0.000 0.105 0.465 9 Q N -1.124 118.676 119.800 -0.000 0.000 2.589 9 Q HA 0.512 4.852 4.340 -0.000 0.000 0.245 9 Q C -2.666 173.334 176.000 -0.000 0.000 0.931 9 Q CA -2.929 52.874 55.803 -0.000 0.000 0.730 9 Q CB 2.100 30.838 28.738 -0.000 0.000 1.315 9 Q HN 0.252 8.327 8.270 -0.000 0.195 0.469 10 P HA -0.240 4.291 4.420 -0.000 -0.111 0.267 10 P C 0.606 177.906 177.300 -0.000 0.000 1.195 10 P CA 0.925 64.025 63.100 -0.000 0.000 0.773 10 P CB 0.456 32.156 31.700 -0.000 0.000 0.837 11 G N 0.460 109.260 108.800 -0.000 0.000 2.328 11 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 11 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 11 G C -0.501 174.399 174.900 -0.000 0.000 1.014 11 G CA 0.236 45.336 45.100 -0.000 0.000 0.620 11 G HN 0.194 8.484 8.290 -0.000 0.000 0.530 12 c N 2.627 121.227 118.600 -0.000 0.000 2.519 12 c HA -0.274 4.434 4.570 -0.000 -0.138 0.402 12 c C 0.817 174.908 174.090 -0.000 0.000 1.475 12 c CA -0.770 55.559 56.329 -0.000 0.000 1.504 12 c CB -1.341 41.169 42.510 -0.000 0.000 2.454 12 c HN -0.313 7.797 8.230 -0.000 0.120 0.615 13 S N 8.694 124.394 115.700 -0.000 0.000 2.546 13 S HA -0.083 4.387 4.470 -0.000 0.000 0.290 13 S C 1.220 175.820 174.600 -0.000 0.000 1.290 13 S CA 0.588 58.788 58.200 -0.000 0.000 1.069 13 S CB 1.120 64.320 63.200 -0.000 0.000 0.846 13 S HN 0.162 8.472 8.310 -0.000 0.000 0.495 14 S N 8.858 124.558 115.700 -0.000 0.000 2.400 14 S HA -0.287 4.183 4.470 -0.000 0.000 0.232 14 S C 1.446 176.046 174.600 -0.000 0.000 1.025 14 S CA 3.871 62.071 58.200 -0.000 0.000 0.993 14 S CB -0.155 63.045 63.200 -0.000 0.000 0.808 14 S HN 0.559 8.869 8.310 -0.000 0.000 0.478 15 A N 0.436 123.256 122.820 -0.000 0.000 2.178 15 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 15 A C 0.438 178.022 177.584 -0.000 0.000 1.157 15 A CA 1.837 53.873 52.037 -0.000 0.000 0.689 15 A CB -0.960 18.040 19.000 -0.000 0.000 0.787 15 A HN -0.453 7.675 8.150 -0.000 0.022 0.465 16 c N -2.474 116.126 118.600 -0.000 0.000 2.495 16 c HA -0.026 4.544 4.570 -0.000 0.000 0.275 16 c C 0.338 174.428 174.090 -0.000 0.000 1.392 16 c CA -0.110 56.219 56.329 -0.000 0.000 1.766 16 c CB -1.629 40.881 42.510 -0.000 0.000 1.933 16 c HN -0.377 7.643 8.230 -0.000 0.210 0.519 17 A N 1.068 123.888 122.820 -0.000 0.000 2.366 17 A HA 0.328 4.707 4.320 -0.000 -0.059 0.249 17 A C -1.580 176.004 177.584 -0.000 0.000 1.084 17 A CA -1.145 50.892 52.037 -0.000 0.000 0.794 17 A CB -0.553 18.447 19.000 -0.000 0.000 1.034 17 A HN -0.240 7.741 8.150 -0.000 0.169 0.491 18 P HA -0.045 4.375 4.420 -0.000 0.000 0.245 18 P C -0.971 176.329 177.300 -0.000 0.000 1.212 18 P CA 0.485 63.585 63.100 -0.000 0.000 0.774 18 P CB 0.478 32.178 31.700 -0.000 0.000 0.999 19 A N -1.153 121.667 122.820 -0.000 0.000 1.841 19 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 19 A C 0.048 177.632 177.584 -0.000 0.000 1.195 19 A CA 1.360 53.397 52.037 -0.000 0.000 0.611 19 A CB 0.539 19.538 19.000 -0.000 0.000 0.835 19 A HN -0.181 7.901 8.150 -0.000 0.068 0.443 20 c N -3.401 115.199 118.600 -0.000 0.000 4.167 20 c HA -0.328 4.242 4.570 -0.000 0.000 0.302 20 c C -0.813 173.277 174.090 -0.000 0.000 1.384 20 c CA -0.130 56.199 56.329 -0.000 0.000 2.041 20 c CB -3.497 39.013 42.510 -0.000 0.000 1.303 20 c HN 0.018 8.133 8.230 -0.000 0.115 0.718 21 R N -1.554 118.946 120.500 -0.000 0.000 2.694 21 R HA -0.069 4.271 4.340 -0.000 0.000 0.268 21 R C 1.378 177.678 176.300 -0.000 0.000 1.061 21 R CA -0.174 55.926 56.100 -0.000 0.000 1.133 21 R CB 0.487 30.787 30.300 -0.000 0.000 1.020 21 R HN -0.415 7.855 8.270 -0.000 0.000 0.475 22 L N 4.289 125.512 121.223 -0.000 0.000 1.978 22 L HA -0.417 3.923 4.340 -0.000 0.000 0.218 22 L C 1.283 178.153 176.870 -0.000 0.000 1.075 22 L CA 4.252 59.093 54.840 -0.000 0.000 0.767 22 L CB -0.241 41.818 42.059 -0.000 0.000 0.890 22 L HN 0.397 8.627 8.230 -0.000 0.000 0.434 23 S N -4.367 111.333 115.700 -0.000 0.000 2.419 23 S HA -0.297 4.173 4.470 -0.000 0.000 0.235 23 S C 0.626 175.226 174.600 -0.000 0.000 1.019 23 S CA 2.386 60.586 58.200 -0.000 0.000 0.982 23 S CB -0.618 62.582 63.200 -0.000 0.000 0.789 23 S HN 0.247 8.557 8.310 -0.000 0.000 0.490 24 c N 0.824 119.424 118.600 -0.000 0.000 2.524 24 c HA 0.005 4.575 4.570 -0.000 0.000 0.284 24 c C 1.996 176.086 174.090 -0.000 0.000 1.346 24 c CA 0.892 57.221 56.329 -0.000 0.000 1.739 24 c CB -0.448 42.062 42.510 -0.000 0.000 2.119 24 c HN -0.186 7.877 8.230 -0.000 0.167 0.501 25 c N 0.673 119.273 118.600 -0.000 0.000 2.440 25 c HA -0.276 4.294 4.570 -0.000 0.000 0.282 25 c C 2.793 176.883 174.090 -0.000 0.000 1.223 25 c CA 3.423 59.752 56.329 -0.000 0.000 1.744 25 c CB -1.376 41.134 42.510 -0.000 0.000 2.061 25 c HN 0.831 8.940 8.230 -0.000 0.122 0.456 26 S N 1.423 117.123 115.700 -0.000 0.000 2.345 26 S HA -0.174 4.296 4.470 -0.000 0.000 0.219 26 S C 1.039 175.639 174.600 -0.000 0.000 1.031 26 S CA 2.946 61.146 58.200 -0.000 0.000 0.984 26 S CB 0.101 63.300 63.200 -0.000 0.000 0.874 26 S HN -0.346 7.964 8.310 -0.000 0.000 0.451 27 L N 1.613 122.836 121.223 -0.000 0.000 2.968 27 L HA 0.144 4.484 4.340 -0.000 0.000 0.235 27 L C -1.228 175.642 176.870 -0.000 0.000 1.323 27 L CA -0.471 54.369 54.840 -0.000 0.000 1.159 27 L CB -0.168 41.891 42.059 -0.000 0.000 1.523 27 L HN -0.772 7.458 8.230 -0.000 0.000 0.468 28 G N 0.000 108.800 108.800 -0.000 0.000 5.446 28 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 28 G HA3 0.000 3.963 3.960 -0.000 -0.003 0.244 28 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 28 G HN 0.000 8.194 8.290 -0.000 0.096 0.925