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 2wpz_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ENLSKVYHNE NEVARLKKLV GER 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 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 1.412 121.011 119.600 -0.002 0.000 2.175 2 M HA -0.062 4.400 4.480 -0.030 0.000 0.264 2 M C 2.065 178.364 176.300 -0.002 0.000 1.063 2 M CA 1.572 56.870 55.300 -0.002 0.000 1.119 2 M CB 0.028 32.627 32.600 -0.002 0.000 1.377 2 M HN 0.030 nan 8.290 nan 0.000 0.415 3 K N 0.265 120.664 120.400 -0.002 0.000 2.063 3 K HA -0.217 4.085 4.320 -0.030 0.000 0.208 3 K C 1.742 178.341 176.600 -0.002 0.000 1.048 3 K CA 1.831 58.117 56.287 -0.001 0.000 0.928 3 K CB -0.233 32.266 32.500 -0.001 0.000 0.713 3 K HN 0.524 nan 8.250 nan 0.000 0.442 4 Q N 0.225 120.023 119.800 -0.003 0.000 2.050 4 Q HA -0.168 4.154 4.340 -0.030 0.000 0.202 4 Q C 2.147 178.144 176.000 -0.005 0.000 0.980 4 Q CA 1.327 57.128 55.803 -0.003 0.000 0.840 4 Q CB -0.129 28.607 28.738 -0.003 0.000 0.898 4 Q HN 0.146 nan 8.270 nan 0.000 0.424 5 L N 1.287 122.507 121.223 -0.005 0.000 2.046 5 L HA -0.190 4.132 4.340 -0.030 0.000 0.208 5 L C 1.802 178.668 176.870 -0.007 0.000 1.077 5 L CA 1.803 56.639 54.840 -0.006 0.000 0.747 5 L CB -0.297 41.758 42.059 -0.006 0.000 0.896 5 L HN 0.174 nan 8.230 nan 0.000 0.432 6 E N -0.732 119.465 120.200 -0.005 0.000 2.118 6 E HA -0.244 4.088 4.350 -0.030 0.000 0.195 6 E C 1.749 178.346 176.600 -0.005 0.000 0.992 6 E CA 1.333 57.730 56.400 -0.005 0.000 0.804 6 E CB -0.139 29.559 29.700 -0.002 0.000 0.741 6 E HN 0.530 nan 8.360 nan 0.000 0.458 7 D N 0.447 120.844 120.400 -0.004 0.000 2.117 7 D HA -0.146 4.477 4.640 -0.030 0.000 0.197 7 D C 1.772 178.067 176.300 -0.007 0.000 0.987 7 D CA 1.013 55.011 54.000 -0.004 0.000 0.829 7 D CB -0.083 40.715 40.800 -0.003 0.000 0.961 7 D HN 0.047 nan 8.370 nan 0.000 0.460 8 K N 0.442 120.836 120.400 -0.009 0.000 2.057 8 K HA -0.072 4.230 4.320 -0.030 0.000 0.206 8 K C 1.970 178.560 176.600 -0.017 0.000 1.050 8 K CA 0.594 56.874 56.287 -0.012 0.000 0.935 8 K CB 0.098 32.591 32.500 -0.011 0.000 0.715 8 K HN -0.080 nan 8.250 nan 0.000 0.439 9 V N 1.270 121.174 119.914 -0.017 0.000 2.343 9 V HA -0.206 3.896 4.120 -0.030 0.000 0.247 9 V C 2.237 178.313 176.094 -0.030 0.000 1.051 9 V CA 2.100 64.386 62.300 -0.025 0.000 1.036 9 V CB -0.450 31.361 31.823 -0.021 0.000 0.654 9 V HN 0.411 nan 8.190 nan 0.000 0.451 10 E N 0.508 120.697 120.200 -0.018 0.000 2.150 10 E HA -0.230 4.103 4.350 -0.030 0.000 0.193 10 E C 2.041 178.632 176.600 -0.015 0.000 0.985 10 E CA 1.408 57.800 56.400 -0.013 0.000 0.814 10 E CB -0.208 29.493 29.700 0.002 0.000 0.752 10 E HN 0.602 nan 8.360 nan 0.000 0.466 11 E N 0.412 120.604 120.200 -0.015 0.000 2.077 11 E HA -0.155 4.177 4.350 -0.030 0.000 0.193 11 E C 1.628 178.213 176.600 -0.025 0.000 0.989 11 E CA 1.520 57.911 56.400 -0.014 0.000 0.800 11 E CB -0.389 29.303 29.700 -0.013 0.000 0.746 11 E HN 0.219 nan 8.360 nan 0.000 0.452 12 N N 0.155 118.834 118.700 -0.035 0.000 2.104 12 N HA -0.159 4.563 4.740 -0.030 0.000 0.190 12 N C 1.664 177.122 175.510 -0.086 0.000 1.024 12 N CA 1.132 54.153 53.050 -0.048 0.000 0.853 12 N CB -0.469 37.989 38.487 -0.048 0.000 1.008 12 N HN 0.225 nan 8.380 nan 0.000 0.424 13 L N 0.997 122.151 121.223 -0.116 0.000 2.017 13 L HA -0.040 4.282 4.340 -0.030 0.000 0.208 13 L C 2.057 178.798 176.870 -0.216 0.000 1.073 13 L CA 1.581 56.276 54.840 -0.240 0.000 0.745 13 L CB -1.041 40.888 42.059 -0.216 0.000 0.894 13 L HN 0.004 nan 8.230 nan 0.000 0.432 14 S N -0.251 115.424 115.700 -0.041 0.000 2.365 14 S HA -0.238 4.214 4.470 -0.030 0.000 0.225 14 S C 1.900 176.550 174.600 0.082 0.000 1.039 14 S CA 1.776 60.018 58.200 0.071 0.000 1.033 14 S CB -0.301 62.931 63.200 0.053 0.000 0.887 14 S HN 0.481 nan 8.310 nan 0.000 0.447 15 K N 0.324 120.740 120.400 0.026 0.000 2.057 15 K HA -0.015 4.287 4.320 -0.030 0.000 0.207 15 K C 2.128 178.770 176.600 0.070 0.000 1.049 15 K CA 1.080 57.396 56.287 0.048 0.000 0.931 15 K CB -0.477 32.030 32.500 0.012 0.000 0.714 15 K HN 0.175 nan 8.250 nan 0.000 0.440 16 V N 0.486 120.394 119.914 -0.010 0.000 2.379 16 V HA -0.223 3.879 4.120 -0.030 0.000 0.245 16 V C 1.735 177.865 176.094 0.060 0.000 1.044 16 V CA 1.561 63.848 62.300 -0.022 0.000 1.036 16 V CB -0.364 31.396 31.823 -0.105 0.000 0.664 16 V HN 0.232 nan 8.190 nan 0.000 0.453 17 Y N 0.201 120.530 120.300 0.048 0.000 2.224 17 Y HA -0.214 4.345 4.550 0.015 0.000 0.289 17 Y C 2.538 178.469 175.900 0.052 0.000 1.146 17 Y CA 1.912 60.038 58.100 0.042 0.000 1.182 17 Y CB -1.134 37.353 38.460 0.044 0.000 0.983 17 Y HN 0.552 nan 8.280 nan 0.000 0.524 18 H N -0.472 118.695 119.070 0.162 0.000 2.357 18 H HA -0.111 4.418 4.556 -0.045 0.000 0.301 18 H C 2.152 177.518 175.328 0.063 0.000 1.082 18 H CA 1.822 57.924 56.048 0.090 0.000 1.342 18 H CB -0.137 29.663 29.762 0.062 0.000 1.389 18 H HN 0.153 nan 8.280 nan 0.000 0.511 19 N N 0.286 119.049 118.700 0.105 0.000 2.188 19 N HA -0.160 4.563 4.740 -0.030 0.000 0.184 19 N C 1.898 177.407 175.510 -0.003 0.000 1.018 19 N CA 1.351 54.423 53.050 0.036 0.000 0.858 19 N CB -0.169 38.351 38.487 0.055 0.000 0.989 19 N HN 0.589 nan 8.380 nan 0.000 0.426 20 E N -0.198 120.021 120.200 0.032 0.000 2.085 20 E HA -0.197 4.136 4.350 -0.030 0.000 0.194 20 E C 1.169 177.761 176.600 -0.013 0.000 0.994 20 E CA 1.218 57.636 56.400 0.031 0.000 0.801 20 E CB -0.039 29.716 29.700 0.092 0.000 0.743 20 E HN 0.360 nan 8.360 nan 0.000 0.453 21 N N 0.445 119.115 118.700 -0.050 0.000 2.270 21 N HA -0.111 4.611 4.740 -0.030 0.000 0.181 21 N C 1.559 176.991 175.510 -0.130 0.000 1.016 21 N CA 0.816 53.809 53.050 -0.094 0.000 0.870 21 N CB -0.107 38.309 38.487 -0.119 0.000 0.979 21 N HN 0.227 nan 8.380 nan 0.000 0.431 22 E N 0.674 120.765 120.200 -0.182 0.000 2.106 22 E HA -0.053 4.280 4.350 -0.030 0.000 0.192 22 E C 2.110 178.671 176.600 -0.065 0.000 0.984 22 E CA 0.440 56.757 56.400 -0.139 0.000 0.806 22 E CB -0.281 29.337 29.700 -0.138 0.000 0.750 22 E HN 0.106 nan 8.360 nan 0.000 0.458 23 V N 1.666 121.554 119.914 -0.044 0.000 2.295 23 V HA -0.247 3.855 4.120 -0.030 0.000 0.246 23 V C 2.464 178.544 176.094 -0.023 0.000 1.049 23 V CA 1.822 64.109 62.300 -0.023 0.000 1.024 23 V CB -0.865 30.952 31.823 -0.011 0.000 0.648 23 V HN 0.244 nan 8.190 nan 0.000 0.447 24 A N 0.024 122.828 122.820 -0.027 0.000 1.902 24 A HA -0.267 4.035 4.320 -0.030 0.000 0.217 24 A C 2.414 179.983 177.584 -0.025 0.000 1.181 24 A CA 2.128 54.151 52.037 -0.023 0.000 0.623 24 A CB -0.575 18.411 19.000 -0.025 0.000 0.818 24 A HN 0.507 nan 8.150 nan 0.000 0.443 25 R N -0.975 119.504 120.500 -0.035 0.000 2.075 25 R HA -0.100 4.222 4.340 -0.030 0.000 0.232 25 R C 1.999 178.286 176.300 -0.022 0.000 1.126 25 R CA 1.618 57.699 56.100 -0.031 0.000 0.963 25 R CB -0.386 29.888 30.300 -0.042 0.000 0.858 25 R HN 0.399 nan 8.270 nan 0.000 0.435 26 L N 1.537 122.747 121.223 -0.021 0.000 2.093 26 L HA -0.103 4.220 4.340 -0.030 0.000 0.208 26 L C 2.213 179.076 176.870 -0.010 0.000 1.085 26 L CA 1.811 56.643 54.840 -0.013 0.000 0.755 26 L CB -0.430 41.623 42.059 -0.011 0.000 0.904 26 L HN 0.102 nan 8.230 nan 0.000 0.435 27 K N -0.661 119.733 120.400 -0.011 0.000 2.057 27 K HA -0.255 4.047 4.320 -0.030 0.000 0.207 27 K C 2.257 178.853 176.600 -0.008 0.000 1.049 27 K CA 1.672 57.955 56.287 -0.008 0.000 0.931 27 K CB -0.058 32.438 32.500 -0.008 0.000 0.714 27 K HN 0.162 nan 8.250 nan 0.000 0.440 28 K N 0.306 120.700 120.400 -0.010 0.000 2.097 28 K HA -0.149 4.154 4.320 -0.030 0.000 0.206 28 K C 1.974 178.569 176.600 -0.007 0.000 1.049 28 K CA 1.041 57.323 56.287 -0.009 0.000 0.933 28 K CB -0.103 32.389 32.500 -0.012 0.000 0.717 28 K HN 0.042 nan 8.250 nan 0.000 0.442 29 L N 0.073 121.291 121.223 -0.008 0.000 2.083 29 L HA -0.129 4.194 4.340 -0.030 0.000 0.209 29 L C 1.728 178.595 176.870 -0.004 0.000 1.083 29 L CA 1.456 56.293 54.840 -0.006 0.000 0.752 29 L CB -0.033 42.023 42.059 -0.006 0.000 0.899 29 L HN -0.003 nan 8.230 nan 0.000 0.433 30 V N -0.805 119.107 119.914 -0.004 0.000 2.403 30 V HA 0.435 4.537 4.120 -0.030 0.000 0.239 30 V C 1.212 177.304 176.094 -0.003 0.000 1.041 30 V CA 0.590 62.888 62.300 -0.003 0.000 1.051 30 V CB -1.205 30.616 31.823 -0.003 0.000 0.704 30 V HN 0.570 nan 8.190 nan 0.000 0.472 31 G N -0.251 108.547 108.800 -0.003 0.000 2.733 31 G HA2 0.140 4.082 3.960 -0.030 0.000 0.686 31 G HA3 0.140 4.082 3.960 -0.030 0.000 0.686 31 G C -0.330 174.569 174.900 -0.002 0.000 1.373 31 G CA -0.122 44.977 45.100 -0.003 0.000 0.838 31 G HN 0.832 nan 8.290 nan 0.000 0.588 32 E N -0.437 119.761 120.200 -0.002 0.000 0.000 32 E HA 1.024 5.356 4.350 -0.030 0.000 0.000 32 E C 0.897 177.496 176.600 -0.001 0.000 0.000 32 E CA 1.802 58.201 56.400 -0.002 0.000 0.000 32 E CB 0.343 30.042 29.700 -0.001 0.000 0.000 32 E HN 2.620 nan 8.360 nan 0.000 0.000 33 R N 0.000 nan 120.500 nan 0.000 2.786 33 R HA 0.000 4.322 4.340 -0.030 0.000 0.208 33 R CA 0.000 nan 56.100 nan 0.000 0.921 33 R CB 0.000 nan 30.300 nan 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535