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 1w7z_1_F DATA FIRST_RESID 1 DATA SEQUENCE GcPRILIRcK QDSDcLAGcV cGPNGFcGSP A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 c N 1.613 120.221 118.600 0.012 0.000 2.593 2 c HA 0.661 5.232 4.570 0.001 0.000 0.409 2 c C -1.644 172.455 174.090 0.016 0.000 1.304 2 c CA -1.299 55.040 56.329 0.016 0.000 2.007 2 c CB 0.043 42.566 42.510 0.020 0.000 2.614 2 c HN 0.535 nan 8.230 nan 0.000 0.585 3 P HA 0.178 nan 4.420 nan 0.000 0.267 3 P C -0.345 176.968 177.300 0.022 0.000 1.200 3 P CA 0.249 63.359 63.100 0.017 0.000 0.772 3 P CB 0.346 32.057 31.700 0.017 0.000 0.855 4 R N 1.593 122.104 120.500 0.018 0.000 2.568 4 R HA 0.270 4.610 4.340 0.001 0.000 0.288 4 R C 0.160 176.474 176.300 0.022 0.000 1.077 4 R CA -0.113 55.998 56.100 0.018 0.000 1.102 4 R CB -0.780 29.526 30.300 0.009 0.000 1.278 4 R HN 0.468 nan 8.270 nan 0.000 0.560 5 I N 1.112 121.701 120.570 0.031 0.000 2.496 5 I HA 0.030 4.200 4.170 0.001 0.000 0.285 5 I C 0.284 176.442 176.117 0.069 0.000 1.080 5 I CA -0.238 61.086 61.300 0.040 0.000 1.404 5 I CB 0.773 38.795 38.000 0.037 0.000 1.403 5 I HN -0.035 nan 8.210 nan 0.000 0.539 6 L N 7.865 129.137 121.223 0.081 0.000 2.385 6 L HA 0.355 4.696 4.340 0.001 0.000 0.281 6 L C -0.287 176.724 176.870 0.235 0.000 1.106 6 L CA 0.200 55.139 54.840 0.165 0.000 0.856 6 L CB -0.031 42.081 42.059 0.087 0.000 1.186 6 L HN 0.488 nan 8.230 nan 0.000 0.453 7 I N 4.168 124.903 120.570 0.276 0.000 2.534 7 I HA 0.353 4.524 4.170 0.001 0.000 0.288 7 I C -0.020 176.052 176.117 -0.075 0.000 1.077 7 I CA -0.738 60.626 61.300 0.106 0.000 1.051 7 I CB 2.099 40.126 38.000 0.046 0.000 1.234 7 I HN 0.558 nan 8.210 nan 0.000 0.425 8 R N 3.811 124.109 120.500 -0.337 0.000 2.641 8 R HA 0.571 4.912 4.340 0.001 0.000 0.269 8 R C -0.639 175.452 176.300 -0.348 0.000 1.074 8 R CA -0.203 55.475 56.100 -0.704 0.000 1.133 8 R CB 0.955 30.906 30.300 -0.582 0.000 1.029 8 R HN 0.818 nan 8.270 nan 0.000 0.488 9 c N -0.954 117.452 118.600 -0.322 0.000 3.170 9 c HA 0.429 5.000 4.570 0.001 0.000 0.319 9 c C 0.396 174.406 174.090 -0.134 0.000 1.260 9 c CA -1.040 55.190 56.329 -0.165 0.000 1.374 9 c CB 2.033 44.481 42.510 -0.104 0.000 1.739 9 c HN 0.882 nan 8.230 nan 0.000 0.479 10 K N 0.233 120.581 120.400 -0.086 0.000 2.365 10 K HA 0.182 4.503 4.320 0.001 0.000 0.195 10 K C 0.488 177.064 176.600 -0.040 0.000 1.079 10 K CA 0.501 56.752 56.287 -0.060 0.000 0.979 10 K CB 0.419 32.889 32.500 -0.050 0.000 0.929 10 K HN 0.883 nan 8.250 nan 0.000 0.523 11 Q N -0.737 119.041 119.800 -0.036 0.000 2.565 11 Q HA 0.237 4.578 4.340 0.001 0.000 0.294 11 Q C -0.888 175.100 176.000 -0.020 0.000 1.005 11 Q CA -0.737 55.052 55.803 -0.023 0.000 0.771 11 Q CB 1.030 29.757 28.738 -0.018 0.000 1.486 11 Q HN -0.267 nan 8.270 nan 0.000 0.422 12 D N 0.961 121.354 120.400 -0.012 0.000 2.149 12 D HA -0.166 4.475 4.640 0.001 0.000 0.198 12 D C 1.841 178.135 176.300 -0.009 0.000 0.990 12 D CA 2.208 56.203 54.000 -0.008 0.000 0.839 12 D CB -0.156 40.643 40.800 -0.003 0.000 0.948 12 D HN 0.645 nan 8.370 nan 0.000 0.460 13 S N 0.322 116.016 115.700 -0.011 0.000 2.500 13 S HA -0.138 4.332 4.470 0.001 0.000 0.239 13 S C 1.252 175.844 174.600 -0.014 0.000 0.989 13 S CA 0.742 58.936 58.200 -0.010 0.000 0.951 13 S CB -0.079 63.115 63.200 -0.010 0.000 0.759 13 S HN 0.024 nan 8.310 nan 0.000 0.523 14 D N 0.961 121.349 120.400 -0.021 0.000 2.312 14 D HA 0.114 4.755 4.640 0.001 0.000 0.211 14 D C 0.605 176.891 176.300 -0.022 0.000 0.964 14 D CA 0.254 54.237 54.000 -0.027 0.000 0.877 14 D CB -0.326 40.447 40.800 -0.044 0.000 0.924 14 D HN 0.446 nan 8.370 nan 0.000 0.515 15 c N 0.141 118.732 118.600 -0.014 0.000 2.328 15 c HA 0.464 5.035 4.570 0.001 0.000 0.378 15 c C 1.013 175.103 174.090 -0.001 0.000 1.249 15 c CA -1.113 55.213 56.329 -0.005 0.000 2.204 15 c CB 0.764 43.275 42.510 0.001 0.000 2.218 15 c HN 0.114 nan 8.230 nan 0.000 0.564 16 L N 1.578 122.804 121.223 0.005 0.000 2.476 16 L HA 0.367 4.707 4.340 0.001 0.000 0.255 16 L C 0.970 177.843 176.870 0.006 0.000 1.218 16 L CA -0.220 54.623 54.840 0.006 0.000 0.819 16 L CB -0.033 42.031 42.059 0.009 0.000 1.119 16 L HN 0.840 nan 8.230 nan 0.000 0.485 17 A N 0.600 123.423 122.820 0.005 0.000 2.540 17 A HA 0.388 4.709 4.320 0.001 0.000 0.239 17 A C 1.128 178.716 177.584 0.006 0.000 1.061 17 A CA 0.569 52.609 52.037 0.005 0.000 0.758 17 A CB -0.411 18.591 19.000 0.004 0.000 0.991 17 A HN 1.099 nan 8.150 nan 0.000 0.502 18 G N 0.452 109.255 108.800 0.006 0.000 2.175 18 G HA2 -0.225 3.735 3.960 0.001 0.000 0.244 18 G HA3 -0.225 3.735 3.960 0.001 0.000 0.244 18 G C 0.248 175.154 174.900 0.010 0.000 0.982 18 G CA 0.201 45.305 45.100 0.007 0.000 0.641 18 G HN 1.217 nan 8.290 nan 0.000 0.527 19 c N 0.098 118.704 118.600 0.010 0.000 2.470 19 c HA 0.918 5.489 4.570 0.001 0.000 0.341 19 c C 0.727 174.823 174.090 0.012 0.000 1.190 19 c CA -0.247 56.090 56.329 0.014 0.000 1.904 19 c CB 1.505 44.025 42.510 0.017 0.000 2.354 19 c HN 1.119 nan 8.230 nan 0.000 0.509 20 V N -0.743 119.180 119.914 0.015 0.000 3.126 20 V HA 0.674 4.795 4.120 0.001 0.000 0.314 20 V C -0.334 175.771 176.094 0.017 0.000 1.138 20 V CA -0.771 61.536 62.300 0.012 0.000 1.034 20 V CB 1.173 33.003 31.823 0.012 0.000 1.075 20 V HN 0.999 nan 8.190 nan 0.000 0.442 21 c N 2.793 121.399 118.600 0.010 0.000 2.442 21 c HA 0.744 5.314 4.570 0.001 0.000 0.362 21 c C 1.217 175.322 174.090 0.024 0.000 1.242 21 c CA 0.465 56.800 56.329 0.010 0.000 1.741 21 c CB -1.188 41.316 42.510 -0.010 0.000 2.378 21 c HN 1.337 nan 8.230 nan 0.000 0.549 22 G N 6.603 115.432 108.800 0.048 0.000 2.621 22 G HA2 0.356 4.317 3.960 0.001 0.000 0.271 22 G HA3 0.356 4.317 3.960 0.001 0.000 0.271 22 G C -0.965 173.969 174.900 0.057 0.000 1.236 22 G CA -0.499 44.635 45.100 0.055 0.000 0.958 22 G HN 0.584 nan 8.290 nan 0.000 0.512 23 P HA -0.096 nan 4.420 nan 0.000 0.219 23 P C 0.725 178.063 177.300 0.063 0.000 1.146 23 P CA 1.094 64.221 63.100 0.045 0.000 0.808 23 P CB 0.135 31.855 31.700 0.034 0.000 0.779 24 N N -0.981 117.781 118.700 0.102 0.000 2.268 24 N HA 0.256 4.996 4.740 0.001 0.000 0.204 24 N C 0.816 176.467 175.510 0.235 0.000 1.124 24 N CA 0.439 53.583 53.050 0.157 0.000 0.838 24 N CB -0.056 38.531 38.487 0.167 0.000 0.994 24 N HN 0.072 nan 8.380 nan 0.000 0.489 25 G N 0.322 109.195 108.800 0.122 0.000 2.176 25 G HA2 -0.277 3.684 3.960 0.001 0.000 0.252 25 G HA3 -0.277 3.684 3.960 0.001 0.000 0.252 25 G C -0.387 174.383 174.900 -0.216 0.000 1.024 25 G CA -0.027 45.058 45.100 -0.024 0.000 0.755 25 G HN 0.233 nan 8.290 nan 0.000 0.507 26 F N -0.573 119.377 119.950 -0.000 0.000 2.561 26 F HA 0.602 5.129 4.527 -0.000 0.000 0.321 26 F C 1.082 176.882 175.800 -0.000 0.000 1.065 26 F CA -1.273 56.727 58.000 -0.000 0.000 0.934 26 F CB 1.303 40.303 39.000 -0.000 0.000 1.215 26 F HN 0.144 nan 8.300 nan 0.000 0.471 27 c N 1.868 120.556 118.600 0.146 0.000 2.637 27 c HA 0.692 5.262 4.570 0.001 0.000 0.418 27 c C 0.823 174.969 174.090 0.093 0.000 1.319 27 c CA -0.191 56.189 56.329 0.085 0.000 1.949 27 c CB -0.707 41.835 42.510 0.054 0.000 2.639 27 c HN 0.968 nan 8.230 nan 0.000 0.594 28 G N 1.672 110.508 108.800 0.061 0.000 2.600 28 G HA2 0.539 4.499 3.960 0.001 0.000 0.293 28 G HA3 0.539 4.499 3.960 0.001 0.000 0.293 28 G C -1.272 173.647 174.900 0.031 0.000 1.408 28 G CA -0.317 44.812 45.100 0.048 0.000 0.782 28 G HN 0.646 nan 8.290 nan 0.000 0.482 29 S N 1.762 117.476 115.700 0.024 0.000 2.565 29 S HA 0.545 5.016 4.470 0.001 0.000 0.276 29 S C -1.837 172.772 174.600 0.016 0.000 1.326 29 S CA -0.600 57.610 58.200 0.017 0.000 1.045 29 S CB 1.111 64.319 63.200 0.013 0.000 0.918 29 S HN 0.539 nan 8.310 nan 0.000 0.505 30 P HA 0.410 nan 4.420 nan 0.000 0.271 30 P C -0.136 177.170 177.300 0.010 0.000 1.218 30 P CA 0.050 63.157 63.100 0.011 0.000 0.780 30 P CB 0.260 31.965 31.700 0.009 0.000 0.901 31 A N 0.000 122.826 122.820 0.010 0.000 2.254 31 A HA 0.000 4.321 4.320 0.001 0.000 0.244 31 A CA 0.000 52.042 52.037 0.008 0.000 0.836 31 A CB 0.000 19.004 19.000 0.006 0.000 0.831 31 A HN 0.000 nan 8.150 nan 0.000 0.486