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 2cti_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVcPRILMEc KKDSDcLAEc VcLEHGYcG 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 4.345 4.340 0.008 0.000 0.208 1 R C 0.000 176.305 176.300 0.008 0.000 0.893 1 R CA 0.000 56.104 56.100 0.007 0.000 0.921 1 R CB 0.000 30.304 30.300 0.007 0.000 0.687 2 V N 4.463 124.381 119.914 0.008 0.000 2.364 2 V HA -0.016 4.109 4.120 0.008 0.000 0.252 2 V C -2.066 174.034 176.094 0.010 0.000 1.075 2 V CA 0.298 62.603 62.300 0.008 0.000 1.033 2 V CB -0.665 31.163 31.823 0.007 0.000 1.116 2 V HN -0.311 7.883 8.190 0.007 0.000 0.488 3 c N 8.272 126.879 118.600 0.012 0.000 3.362 3 c HA 0.513 5.092 4.570 0.015 0.000 0.276 3 c C -2.473 171.627 174.090 0.017 0.000 1.102 3 c CA -2.924 53.414 56.329 0.015 0.000 1.361 3 c CB -0.099 42.421 42.510 0.018 0.000 1.822 3 c HN 0.141 8.378 8.230 0.011 0.000 0.538 4 P HA 0.009 4.436 4.420 0.013 0.000 0.267 4 P C -1.073 176.239 177.300 0.019 0.000 1.201 4 P CA -0.302 62.807 63.100 0.015 0.000 0.775 4 P CB 0.990 32.698 31.700 0.013 0.000 0.854 5 R N 0.463 120.973 120.500 0.017 0.000 2.351 5 R HA -0.062 4.292 4.340 0.024 0.000 0.321 5 R C -0.496 175.817 176.300 0.022 0.000 1.182 5 R CA 0.147 56.258 56.100 0.019 0.000 1.011 5 R CB -0.850 29.457 30.300 0.012 0.000 1.048 5 R HN 0.171 8.449 8.270 0.013 0.000 0.490 6 I N 2.556 123.146 120.570 0.033 0.000 2.769 6 I HA 0.108 4.297 4.170 0.031 0.000 0.298 6 I C -1.023 175.135 176.117 0.067 0.000 1.128 6 I CA -1.008 60.316 61.300 0.041 0.000 1.031 6 I CB 3.547 41.570 38.000 0.039 0.000 1.235 6 I HN -0.309 7.924 8.210 0.038 0.000 0.423 7 L N 5.160 126.429 121.223 0.076 0.000 2.360 7 L HA 0.257 4.703 4.340 0.177 0.000 0.265 7 L C -0.703 176.313 176.870 0.244 0.000 1.066 7 L CA -0.703 54.220 54.840 0.138 0.000 0.929 7 L CB -0.966 41.108 42.059 0.026 0.000 1.306 7 L HN 0.320 8.583 8.230 0.055 0.000 0.434 8 M N 1.971 121.722 119.600 0.252 0.000 2.644 8 M HA 0.482 5.057 4.480 0.159 0.000 0.316 8 M C -1.008 175.283 176.300 -0.016 0.000 1.200 8 M CA -1.162 54.227 55.300 0.149 0.000 0.944 8 M CB 3.004 35.635 32.600 0.051 0.000 1.691 8 M HN -0.168 8.250 8.290 0.213 0.000 0.471 9 E N 0.269 120.294 120.200 -0.292 0.000 2.392 9 E HA 0.038 3.563 4.350 -1.528 -0.092 0.256 9 E C -0.380 176.017 176.600 -0.339 0.000 1.145 9 E CA 0.828 56.802 56.400 -0.710 0.000 0.929 9 E CB 0.972 30.368 29.700 -0.507 0.000 0.998 9 E HN 0.121 8.396 8.360 -0.141 0.000 0.442 10 c N -1.272 117.139 118.600 -0.315 0.000 3.090 10 c HA 0.491 5.146 4.570 -0.115 -0.155 0.347 10 c C -1.567 172.455 174.090 -0.114 0.000 1.147 10 c CA -2.074 54.167 56.329 -0.146 0.000 1.305 10 c CB 2.320 44.780 42.510 -0.084 0.000 1.692 10 c HN 0.537 8.506 8.230 -0.434 0.000 0.506 11 K N 1.284 121.639 120.400 -0.075 0.000 2.202 11 K HA -0.143 4.143 4.320 -0.057 0.000 0.201 11 K C -0.752 175.827 176.600 -0.035 0.000 1.051 11 K CA 1.373 57.629 56.287 -0.053 0.000 0.977 11 K CB 0.584 33.058 32.500 -0.043 0.000 0.792 11 K HN 0.449 8.659 8.250 -0.067 0.000 0.469 12 K N -4.509 115.872 120.400 -0.030 0.000 2.533 12 K HA 0.203 4.513 4.320 -0.017 0.000 0.272 12 K C -0.717 175.873 176.600 -0.016 0.000 0.985 12 K CA -1.872 54.403 56.287 -0.020 0.000 0.876 12 K CB 2.428 34.918 32.500 -0.016 0.000 1.452 12 K HN -0.661 7.568 8.250 -0.035 0.000 0.439 13 D N 1.113 121.507 120.400 -0.010 0.000 2.133 13 D HA -0.352 4.381 4.640 -0.002 -0.095 0.195 13 D C 1.585 177.883 176.300 -0.005 0.000 0.997 13 D CA 3.676 57.673 54.000 -0.005 0.000 0.840 13 D CB -0.169 40.629 40.800 -0.002 0.000 0.947 13 D HN 0.443 8.807 8.370 -0.009 0.000 0.452 14 S N -2.870 112.826 115.700 -0.007 0.000 2.447 14 S HA -0.300 4.168 4.470 -0.004 0.000 0.233 14 S C 0.753 175.348 174.600 -0.008 0.000 1.006 14 S CA 2.211 60.408 58.200 -0.006 0.000 0.957 14 S CB -0.062 63.134 63.200 -0.006 0.000 0.773 14 S HN -0.185 8.106 8.310 -0.008 0.015 0.507 15 D N 1.220 121.613 120.400 -0.013 0.000 2.182 15 D HA -0.124 4.506 4.640 -0.016 0.000 0.201 15 D C 0.318 176.610 176.300 -0.014 0.000 0.986 15 D CA 1.803 55.793 54.000 -0.018 0.000 0.847 15 D CB 0.615 41.398 40.800 -0.029 0.000 0.942 15 D HN -0.476 7.732 8.370 -0.014 0.153 0.467 16 c N -2.017 116.578 118.600 -0.008 0.000 2.539 16 c HA -0.005 4.564 4.570 -0.002 0.000 0.392 16 c C -0.256 173.835 174.090 0.002 0.000 1.269 16 c CA 0.009 56.337 56.329 -0.000 0.000 2.250 16 c CB 0.196 42.710 42.510 0.008 0.000 2.584 16 c HN -0.735 7.467 8.230 -0.008 0.024 0.589 17 L N 1.918 123.144 121.223 0.005 0.000 2.479 17 L HA -0.028 4.313 4.340 0.003 0.000 0.248 17 L C 1.091 177.965 176.870 0.007 0.000 1.205 17 L CA 0.074 54.917 54.840 0.005 0.000 0.817 17 L CB 0.244 42.307 42.059 0.006 0.000 1.162 17 L HN 0.120 8.354 8.230 0.007 0.000 0.486 18 A N -0.873 121.951 122.820 0.006 0.000 6.069 18 A HA -0.360 3.963 4.320 0.006 0.000 0.278 18 A C -0.059 177.530 177.584 0.007 0.000 2.017 18 A CA 1.396 53.437 52.037 0.007 0.000 0.717 18 A CB -0.434 18.571 19.000 0.009 0.000 1.159 18 A HN 0.226 8.379 8.150 0.005 0.000 0.378 19 E N 2.426 122.631 120.200 0.008 0.000 2.463 19 E HA 0.029 4.383 4.350 0.006 0.000 0.191 19 E C 0.388 176.994 176.600 0.010 0.000 1.083 19 E CA -0.274 56.130 56.400 0.008 0.000 0.872 19 E CB -0.570 29.135 29.700 0.007 0.000 0.966 19 E HN -0.195 8.170 8.360 0.008 0.000 0.491 20 c N -1.305 117.303 118.600 0.013 0.000 2.705 20 c HA -0.113 4.468 4.570 0.020 0.000 0.382 20 c C -0.424 173.675 174.090 0.016 0.000 1.322 20 c CA 1.409 57.749 56.329 0.018 0.000 2.290 20 c CB 0.234 42.758 42.510 0.023 0.000 2.650 20 c HN -0.497 7.638 8.230 0.012 0.103 0.695 21 V N -5.077 114.849 119.914 0.020 0.000 3.078 21 V HA 0.314 4.440 4.120 0.010 0.000 0.311 21 V C -1.703 174.405 176.094 0.024 0.000 1.138 21 V CA -3.576 58.734 62.300 0.016 0.000 1.007 21 V CB 2.318 34.148 31.823 0.012 0.000 1.045 21 V HN -0.033 8.173 8.190 0.027 0.000 0.432 22 c N 3.094 121.703 118.600 0.015 0.000 2.416 22 c HA 0.071 4.789 4.570 0.038 -0.124 0.355 22 c C 0.434 174.538 174.090 0.024 0.000 1.211 22 c CA 0.154 56.497 56.329 0.022 0.000 1.699 22 c CB -2.632 39.878 42.510 0.000 0.000 2.310 22 c HN 0.086 8.629 8.230 0.007 -0.309 0.539 23 L N 7.867 129.121 121.223 0.050 0.000 2.482 23 L HA 0.081 4.415 4.340 -0.010 0.000 0.242 23 L C 1.872 178.718 176.870 -0.040 0.000 1.210 23 L CA -0.510 54.338 54.840 0.012 0.000 0.819 23 L CB 0.601 42.693 42.059 0.055 0.000 1.203 23 L HN 0.485 8.767 8.230 0.087 0.000 0.495 24 E N -0.079 120.018 120.200 -0.173 0.000 2.130 24 E HA -0.384 3.898 4.350 -0.113 0.000 0.196 24 E C 0.741 177.234 176.600 -0.178 0.000 0.998 24 E CA 2.730 58.995 56.400 -0.224 0.000 0.806 24 E CB -0.226 29.276 29.700 -0.329 0.000 0.738 24 E HN 0.447 8.693 8.360 -0.189 0.000 0.459 25 H N -4.330 114.803 119.070 0.104 0.000 2.561 25 H HA -0.023 4.603 4.556 0.116 0.000 0.278 25 H C 0.506 176.009 175.328 0.292 0.000 1.014 25 H CA 0.012 56.160 56.048 0.166 0.000 1.211 25 H CB -0.358 29.477 29.762 0.121 0.000 1.365 25 H HN -0.151 7.807 8.280 -0.485 0.031 0.594 26 G N -2.078 106.872 108.800 0.251 0.000 2.132 26 G HA2 -0.422 3.559 3.960 0.036 0.000 0.234 26 G HA3 -0.422 3.572 3.960 0.056 0.000 0.234 26 G C -1.927 172.973 174.900 -0.001 0.000 0.989 26 G CA 0.261 45.422 45.100 0.101 0.000 0.676 26 G HN 0.163 8.331 8.290 0.148 0.211 0.522 27 Y N -2.630 117.714 120.300 0.074 0.000 2.549 27 Y HA 0.738 5.455 4.550 0.040 -0.143 0.339 27 Y C -0.338 175.592 175.900 0.050 0.000 1.053 27 Y CA -2.162 55.974 58.100 0.059 0.000 1.105 27 Y CB 2.665 41.166 38.460 0.069 0.000 1.258 27 Y HN -0.933 7.579 8.280 0.467 0.049 0.478 28 c N -0.528 118.175 118.600 0.172 0.000 2.652 28 c HA 0.350 5.167 4.570 0.076 -0.201 0.412 28 c C 1.175 175.335 174.090 0.116 0.000 1.294 28 c CA 0.579 56.971 56.329 0.105 0.000 2.127 28 c CB -0.629 41.921 42.510 0.067 0.000 2.691 28 c HN -0.090 8.236 8.230 0.160 0.000 0.615 29 G N 0.000 108.848 108.800 0.081 0.000 0.000 29 G HA2 0.000 nan 3.960 nan 0.000 0.000 29 G HA3 0.000 3.993 3.960 0.055 0.000 0.000 29 G CA 0.000 45.142 45.100 0.069 0.000 0.000 29 G HN 0.000 8.328 8.290 0.063 0.000 0.000