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 1jca_1_D DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFYTPKT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.124 176.094 0.051 0.000 1.182 2 V CA 0.000 62.323 62.300 0.039 0.000 1.235 2 V CB 0.000 31.845 31.823 0.037 0.000 1.184 3 N N 3.459 122.195 118.700 0.059 0.000 2.439 3 N HA 0.225 4.951 4.740 -0.023 0.000 0.243 3 N C 0.924 176.493 175.510 0.098 0.000 1.088 3 N CA -0.033 53.064 53.050 0.078 0.000 0.940 3 N CB 1.565 40.099 38.487 0.079 0.000 1.180 3 N HN 0.749 nan 8.380 nan 0.000 0.505 4 Q N 1.021 120.886 119.800 0.107 0.000 2.488 4 Q HA -0.123 4.203 4.340 -0.023 0.000 0.211 4 Q C 0.615 176.707 176.000 0.154 0.000 0.967 4 Q CA 0.730 56.605 55.803 0.120 0.000 0.926 4 Q CB 0.139 28.945 28.738 0.112 0.000 0.992 4 Q HN 0.636 nan 8.270 nan 0.000 0.506 5 H N 0.147 119.255 119.070 0.063 0.000 2.399 5 H HA 0.086 4.632 4.556 -0.017 0.000 0.300 5 H C 1.690 177.039 175.328 0.035 0.000 1.048 5 H CA 0.929 57.010 56.048 0.054 0.000 1.370 5 H CB 0.223 30.009 29.762 0.039 0.000 1.428 5 H HN 0.091 nan 8.280 nan 0.000 0.534 6 L N -0.914 120.367 121.223 0.097 0.000 2.093 6 L HA -0.179 4.147 4.340 -0.023 0.000 0.208 6 L C 2.706 179.625 176.870 0.081 0.000 1.085 6 L CA 1.030 55.901 54.840 0.052 0.000 0.755 6 L CB -0.523 41.599 42.059 0.105 0.000 0.904 6 L HN 0.443 nan 8.230 nan 0.000 0.435 7 C N 0.526 119.887 119.300 0.101 0.000 2.446 7 C HA -0.045 4.401 4.460 -0.023 0.000 0.277 7 C C 2.893 177.928 174.990 0.075 0.000 1.275 7 C CA 0.925 60.016 59.018 0.122 0.000 1.727 7 C CB -1.151 26.646 27.740 0.094 0.000 2.010 7 C HN 0.636 nan 8.230 nan 0.000 0.486 8 G N -0.739 108.070 108.800 0.015 0.000 2.432 8 G HA2 -0.200 3.746 3.960 -0.023 0.000 0.219 8 G HA3 -0.200 3.746 3.960 -0.023 0.000 0.219 8 G C 1.917 176.697 174.900 -0.199 0.000 1.135 8 G CA 1.165 46.244 45.100 -0.034 0.000 0.767 8 G HN 0.580 nan 8.290 nan 0.000 0.550 9 S N -0.246 115.305 115.700 -0.247 0.000 2.370 9 S HA -0.171 4.285 4.470 -0.023 0.000 0.226 9 S C 2.154 176.567 174.600 -0.312 0.000 1.033 9 S CA 1.423 59.427 58.200 -0.327 0.000 1.011 9 S CB -0.410 62.564 63.200 -0.377 0.000 0.852 9 S HN 0.578 nan 8.310 nan 0.000 0.457 10 H N 0.423 119.437 119.070 -0.092 0.000 2.470 10 H HA 0.165 4.705 4.556 -0.028 0.000 0.289 10 H C 2.141 177.428 175.328 -0.070 0.000 1.033 10 H CA 0.989 56.998 56.048 -0.065 0.000 1.331 10 H CB -0.227 29.511 29.762 -0.040 0.000 1.414 10 H HN 0.371 nan 8.280 nan 0.000 0.545 11 L N 0.708 121.943 121.223 0.021 0.000 2.027 11 L HA -0.150 4.175 4.340 -0.023 0.000 0.206 11 L C 2.769 179.580 176.870 -0.098 0.000 1.074 11 L CA 1.207 56.038 54.840 -0.016 0.000 0.745 11 L CB -0.412 41.663 42.059 0.027 0.000 0.898 11 L HN 0.140 nan 8.230 nan 0.000 0.433 12 V N -3.084 116.731 119.914 -0.166 0.000 2.490 12 V HA -0.216 3.890 4.120 -0.023 0.000 0.250 12 V C 1.977 178.014 176.094 -0.096 0.000 1.061 12 V CA 1.614 63.827 62.300 -0.144 0.000 1.064 12 V CB -0.744 30.979 31.823 -0.166 0.000 0.670 12 V HN 0.464 nan 8.190 nan 0.000 0.461 13 E N 0.993 121.158 120.200 -0.059 0.000 2.208 13 E HA 0.007 4.343 4.350 -0.023 0.000 0.193 13 E C 2.375 178.994 176.600 0.032 0.000 0.988 13 E CA 1.080 57.490 56.400 0.017 0.000 0.828 13 E CB -0.217 29.485 29.700 0.003 0.000 0.763 13 E HN 0.735 nan 8.360 nan 0.000 0.478 14 A N 1.459 124.257 122.820 -0.037 0.000 1.855 14 A HA -0.127 4.179 4.320 -0.023 0.000 0.215 14 A C 2.176 179.669 177.584 -0.152 0.000 1.191 14 A CA 0.897 52.898 52.037 -0.061 0.000 0.613 14 A CB -0.659 18.309 19.000 -0.053 0.000 0.829 14 A HN 0.128 nan 8.150 nan 0.000 0.442 15 L N -1.551 119.494 121.223 -0.296 0.000 2.265 15 L HA -0.192 4.133 4.340 -0.023 0.000 0.215 15 L C 2.536 179.036 176.870 -0.617 0.000 1.117 15 L CA 1.468 55.967 54.840 -0.569 0.000 0.782 15 L CB -0.598 40.848 42.059 -1.022 0.000 0.914 15 L HN 0.655 nan 8.230 nan 0.000 0.441 16 Y N 0.624 120.656 120.300 -0.445 0.000 2.200 16 Y HA -0.187 4.353 4.550 -0.017 0.000 0.290 16 Y C 2.158 178.006 175.900 -0.086 0.000 1.137 16 Y CA 1.410 59.420 58.100 -0.149 0.000 1.163 16 Y CB -0.129 38.315 38.460 -0.027 0.000 0.988 16 Y HN -0.003 nan 8.280 nan 0.000 0.518 17 L N -1.266 119.754 121.223 -0.339 0.000 2.068 17 L HA -0.133 4.193 4.340 -0.023 0.000 0.204 17 L C 2.383 179.103 176.870 -0.250 0.000 1.076 17 L CA 0.910 55.545 54.840 -0.342 0.000 0.753 17 L CB -0.714 41.273 42.059 -0.120 0.000 0.910 17 L HN 0.055 nan 8.230 nan 0.000 0.439 18 V N -0.716 119.088 119.914 -0.184 0.000 2.343 18 V HA -0.292 3.814 4.120 -0.023 0.000 0.247 18 V C 2.437 178.459 176.094 -0.120 0.000 1.051 18 V CA 1.788 64.010 62.300 -0.131 0.000 1.036 18 V CB -0.362 31.395 31.823 -0.110 0.000 0.654 18 V HN 0.556 nan 8.190 nan 0.000 0.451 19 C N -1.085 118.131 119.300 -0.140 0.000 2.631 19 C HA 0.535 4.981 4.460 -0.023 0.000 0.283 19 C C 1.889 176.832 174.990 -0.077 0.000 1.295 19 C CA 0.370 59.347 59.018 -0.067 0.000 1.697 19 C CB -0.952 26.786 27.740 -0.004 0.000 2.128 19 C HN 0.816 nan 8.230 nan 0.000 0.503 20 G N 0.188 108.903 108.800 -0.142 0.000 2.520 20 G HA2 -0.244 3.702 3.960 -0.023 0.000 0.248 20 G HA3 -0.244 3.702 3.960 -0.023 0.000 0.248 20 G C 0.433 175.317 174.900 -0.028 0.000 1.161 20 G CA 0.377 45.385 45.100 -0.154 0.000 0.946 20 G HN 0.417 nan 8.290 nan 0.000 0.565 21 E N 0.760 120.957 120.200 -0.004 0.000 2.418 21 E HA -0.004 4.332 4.350 -0.023 0.000 0.197 21 E C 2.695 179.328 176.600 0.056 0.000 1.026 21 E CA 0.584 57.005 56.400 0.036 0.000 0.862 21 E CB -0.024 29.691 29.700 0.026 0.000 0.799 21 E HN 0.451 nan 8.360 nan 0.000 0.518 22 R N 0.031 120.566 120.500 0.057 0.000 2.075 22 R HA -0.016 4.310 4.340 -0.023 0.000 0.232 22 R C 1.246 177.624 176.300 0.131 0.000 1.126 22 R CA 0.735 56.883 56.100 0.080 0.000 0.963 22 R CB -0.178 30.164 30.300 0.071 0.000 0.858 22 R HN 0.167 nan 8.270 nan 0.000 0.435 23 G N 0.111 109.015 108.800 0.174 0.000 2.698 23 G HA2 -0.155 3.791 3.960 -0.023 0.000 0.225 23 G HA3 -0.155 3.791 3.960 -0.023 0.000 0.225 23 G C -0.543 174.611 174.900 0.424 0.000 1.345 23 G CA -0.253 45.011 45.100 0.274 0.000 0.871 23 G HN 0.348 nan 8.290 nan 0.000 0.540 24 F N -3.323 116.714 119.950 0.144 0.000 2.773 24 F HA 0.831 5.341 4.527 -0.028 0.000 0.314 24 F C -1.694 174.256 175.800 0.249 0.000 1.160 24 F CA -2.593 55.541 58.000 0.224 0.000 0.920 24 F CB 0.802 39.901 39.000 0.165 0.000 1.323 24 F HN 0.667 nan 8.300 nan 0.000 0.457 25 F N 2.219 122.197 119.950 0.047 0.000 2.460 25 F HA 0.463 4.977 4.527 -0.022 0.000 0.341 25 F C -1.129 174.750 175.800 0.133 0.000 1.130 25 F CA -1.029 56.946 58.000 -0.041 0.000 0.962 25 F CB 1.543 40.544 39.000 0.002 0.000 1.171 25 F HN 0.596 nan 8.300 nan 0.000 0.436 26 Y N 3.039 123.368 120.300 0.048 0.000 2.328 26 Y HA 0.606 5.152 4.550 -0.006 0.000 0.337 26 Y C -0.279 175.681 175.900 0.101 0.000 1.008 26 Y CA -0.806 57.388 58.100 0.157 0.000 1.129 26 Y CB 1.332 39.895 38.460 0.173 0.000 1.185 26 Y HN 0.592 nan 8.280 nan 0.000 0.476 27 T N 4.903 119.131 114.554 -0.543 0.000 3.050 27 T HA 0.315 4.651 4.350 -0.023 0.000 0.310 27 T C -2.241 172.091 174.700 -0.614 0.000 0.978 27 T CA -1.631 60.216 62.100 -0.421 0.000 1.013 27 T CB 1.533 70.323 68.868 -0.131 0.000 1.000 27 T HN 0.394 nan 8.240 nan 0.000 0.447 28 P HA -0.016 nan 4.420 nan 0.000 0.215 28 P C -0.098 177.118 177.300 -0.139 0.000 1.157 28 P CA 1.169 64.095 63.100 -0.290 0.000 0.874 28 P CB 0.198 31.870 31.700 -0.047 0.000 0.790 29 K N -1.712 118.626 120.400 -0.104 0.000 2.525 29 K HA 0.368 4.674 4.320 -0.023 0.000 0.254 29 K C -0.449 176.122 176.600 -0.048 0.000 0.934 29 K CA -0.571 55.684 56.287 -0.053 0.000 0.802 29 K CB 2.089 34.577 32.500 -0.021 0.000 1.295 29 K HN -0.218 nan 8.250 nan 0.000 0.433 30 T N 0.000 114.533 114.554 -0.035 0.000 0.000 30 T HA 0.000 4.336 4.350 -0.023 0.000 0.000 30 T CA 0.000 62.086 62.100 -0.024 0.000 0.000 30 T CB 0.000 68.859 68.868 -0.014 0.000 0.000 30 T HN 0.000 nan 8.240 nan 0.000 0.000