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 1baz_1_D DATA FIRST_RESID 7 DATA SEQUENCE MPQVNLRWPR EVLDLVRKVA EENGRSVNSE IYQRVMESFK 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.300 176.300 -0.001 0.000 1.140 7 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 7 M CB 0.000 32.600 32.600 0.000 0.000 1.302 8 P HA 0.295 nan 4.420 nan 0.000 0.271 8 P C -1.481 175.820 177.300 0.002 0.000 1.244 8 P CA -0.330 62.772 63.100 0.005 0.000 0.793 8 P CB 0.506 32.212 31.700 0.011 0.000 0.984 9 Q N -0.424 119.375 119.800 -0.002 0.000 2.266 9 Q HA 0.491 4.832 4.340 0.000 0.000 0.261 9 Q C -1.186 174.808 176.000 -0.010 0.000 0.985 9 Q CA -0.926 54.870 55.803 -0.010 0.000 0.873 9 Q CB 1.971 30.700 28.738 -0.016 0.000 1.306 9 Q HN 0.232 nan 8.270 nan 0.000 0.447 10 V N 3.092 122.994 119.914 -0.020 0.000 2.409 10 V HA 0.271 4.391 4.120 0.000 0.000 0.291 10 V C -0.482 175.574 176.094 -0.063 0.000 1.020 10 V CA -0.969 61.315 62.300 -0.026 0.000 0.848 10 V CB 1.541 33.354 31.823 -0.016 0.000 0.990 10 V HN 0.644 nan 8.190 nan 0.000 0.430 11 N N 5.400 124.065 118.700 -0.059 0.000 2.426 11 N HA 0.496 5.237 4.740 0.000 0.000 0.257 11 N C -1.123 174.313 175.510 -0.124 0.000 1.002 11 N CA -0.212 52.788 53.050 -0.085 0.000 0.942 11 N CB 0.850 39.307 38.487 -0.050 0.000 1.112 11 N HN 0.658 nan 8.380 nan 0.000 0.499 12 L N 3.792 124.871 121.223 -0.240 0.000 2.341 12 L HA 0.563 4.903 4.340 0.000 0.000 0.278 12 L C 0.240 176.891 176.870 -0.366 0.000 1.005 12 L CA -0.797 53.791 54.840 -0.420 0.000 0.818 12 L CB 1.821 43.339 42.059 -0.903 0.000 1.259 12 L HN 0.312 nan 8.230 nan 0.000 0.418 13 R N 2.956 123.351 120.500 -0.176 0.000 2.422 13 R HA 0.482 4.822 4.340 0.000 0.000 0.307 13 R C -1.535 174.911 176.300 0.243 0.000 1.004 13 R CA -0.626 55.470 56.100 -0.007 0.000 0.882 13 R CB 1.757 32.080 30.300 0.039 0.000 1.164 13 R HN 0.416 nan 8.270 nan 0.000 0.489 14 W N 1.718 123.019 121.300 0.002 0.000 2.992 14 W HA 0.438 5.098 4.660 0.000 0.000 0.342 14 W C -2.135 174.383 176.519 -0.000 0.000 1.176 14 W CA -2.653 54.692 57.345 -0.000 0.000 1.118 14 W CB -0.361 29.099 29.460 -0.001 0.000 1.457 14 W HN 0.281 nan 8.180 nan 0.000 0.573 15 P HA 0.157 nan 4.420 nan 0.000 0.268 15 P C 1.212 178.585 177.300 0.123 0.000 1.204 15 P CA -0.092 63.075 63.100 0.112 0.000 0.768 15 P CB 0.883 32.609 31.700 0.043 0.000 0.842 16 R N 2.887 123.439 120.500 0.086 0.000 2.112 16 R HA -0.194 4.146 4.340 0.000 0.000 0.242 16 R C 1.861 178.203 176.300 0.069 0.000 1.137 16 R CA 1.891 58.035 56.100 0.073 0.000 0.944 16 R CB -0.619 29.710 30.300 0.047 0.000 0.857 16 R HN 0.684 nan 8.270 nan 0.000 0.435 17 E N 0.511 120.740 120.200 0.049 0.000 2.209 17 E HA -0.113 4.237 4.350 0.000 0.000 0.196 17 E C 1.905 178.532 176.600 0.045 0.000 0.993 17 E CA 1.252 57.674 56.400 0.037 0.000 0.819 17 E CB -0.363 29.347 29.700 0.018 0.000 0.745 17 E HN 0.168 nan 8.360 nan 0.000 0.477 18 V N 1.159 121.110 119.914 0.062 0.000 2.446 18 V HA -0.158 3.962 4.120 0.000 0.000 0.244 18 V C 2.442 178.637 176.094 0.168 0.000 1.039 18 V CA 1.197 63.539 62.300 0.069 0.000 1.045 18 V CB -0.494 31.325 31.823 -0.006 0.000 0.681 18 V HN 0.179 nan 8.190 nan 0.000 0.459 19 L N 0.715 122.074 121.223 0.226 0.000 2.083 19 L HA -0.151 4.189 4.340 0.000 0.000 0.209 19 L C 1.847 178.789 176.870 0.120 0.000 1.083 19 L CA 2.057 57.027 54.840 0.216 0.000 0.752 19 L CB -0.916 41.237 42.059 0.158 0.000 0.899 19 L HN 0.285 nan 8.230 nan 0.000 0.433 20 D N -0.818 119.634 120.400 0.086 0.000 2.178 20 D HA -0.159 4.481 4.640 0.000 0.000 0.202 20 D C 2.294 178.627 176.300 0.054 0.000 0.974 20 D CA 0.911 54.945 54.000 0.057 0.000 0.841 20 D CB -0.078 40.747 40.800 0.042 0.000 0.953 20 D HN 0.338 nan 8.370 nan 0.000 0.478 21 L N 0.179 121.439 121.223 0.061 0.000 2.056 21 L HA -0.126 4.214 4.340 0.000 0.000 0.207 21 L C 2.030 178.937 176.870 0.061 0.000 1.078 21 L CA 0.856 55.725 54.840 0.049 0.000 0.749 21 L CB -0.096 41.984 42.059 0.035 0.000 0.901 21 L HN -0.029 nan 8.230 nan 0.000 0.433 22 V N 0.024 119.995 119.914 0.096 0.000 2.343 22 V HA -0.300 3.820 4.120 0.000 0.000 0.247 22 V C 2.585 178.724 176.094 0.074 0.000 1.051 22 V CA 1.809 64.174 62.300 0.109 0.000 1.036 22 V CB -0.710 31.224 31.823 0.184 0.000 0.654 22 V HN 0.457 nan 8.190 nan 0.000 0.451 23 R N 0.328 120.867 120.500 0.063 0.000 2.073 23 R HA -0.215 4.125 4.340 0.000 0.000 0.234 23 R C 2.446 178.766 176.300 0.034 0.000 1.134 23 R CA 2.030 58.155 56.100 0.041 0.000 0.952 23 R CB -0.444 29.876 30.300 0.034 0.000 0.850 23 R HN 0.562 nan 8.270 nan 0.000 0.433 24 K N 0.773 121.193 120.400 0.033 0.000 2.032 24 K HA -0.134 4.186 4.320 0.000 0.000 0.209 24 K C 1.876 178.492 176.600 0.026 0.000 1.048 24 K CA 1.649 57.952 56.287 0.026 0.000 0.927 24 K CB -0.085 32.429 32.500 0.023 0.000 0.712 24 K HN -0.008 nan 8.250 nan 0.000 0.441 25 V N 1.423 121.356 119.914 0.031 0.000 2.407 25 V HA -0.223 3.897 4.120 0.000 0.000 0.248 25 V C 2.549 178.661 176.094 0.031 0.000 1.055 25 V CA 1.896 64.213 62.300 0.030 0.000 1.049 25 V CB -0.736 31.107 31.823 0.033 0.000 0.662 25 V HN 0.565 nan 8.190 nan 0.000 0.455 26 A N -0.192 122.649 122.820 0.035 0.000 1.902 26 A HA -0.258 4.062 4.320 0.000 0.000 0.217 26 A C 2.166 179.764 177.584 0.024 0.000 1.181 26 A CA 1.981 54.038 52.037 0.033 0.000 0.623 26 A CB -0.477 18.544 19.000 0.035 0.000 0.818 26 A HN 0.610 nan 8.150 nan 0.000 0.443 27 E N -0.311 119.902 120.200 0.021 0.000 2.110 27 E HA -0.181 4.169 4.350 0.000 0.000 0.193 27 E C 2.001 178.610 176.600 0.015 0.000 0.988 27 E CA 1.297 57.707 56.400 0.016 0.000 0.804 27 E CB -0.149 29.559 29.700 0.014 0.000 0.745 27 E HN 0.726 nan 8.360 nan 0.000 0.458 28 E N 0.465 120.675 120.200 0.016 0.000 2.110 28 E HA -0.159 4.191 4.350 0.000 0.000 0.193 28 E C 1.447 178.056 176.600 0.015 0.000 0.988 28 E CA 1.006 57.414 56.400 0.014 0.000 0.804 28 E CB -0.129 29.580 29.700 0.015 0.000 0.745 28 E HN 0.290 nan 8.360 nan 0.000 0.458 29 N N -0.683 118.028 118.700 0.018 0.000 2.467 29 N HA 0.015 4.755 4.740 0.000 0.000 0.184 29 N C 0.649 176.169 175.510 0.017 0.000 1.106 29 N CA 0.322 53.383 53.050 0.019 0.000 0.892 29 N CB 0.699 39.201 38.487 0.025 0.000 0.969 29 N HN 0.176 nan 8.380 nan 0.000 0.454 30 G N 1.599 110.408 108.800 0.015 0.000 2.198 30 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 30 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 30 G C -0.078 174.828 174.900 0.011 0.000 1.042 30 G CA 0.540 45.647 45.100 0.011 0.000 0.791 30 G HN 0.524 nan 8.290 nan 0.000 0.502 31 R N -1.704 118.805 120.500 0.014 0.000 2.869 31 R HA 0.814 5.154 4.340 0.000 0.000 0.263 31 R C 0.509 176.817 176.300 0.013 0.000 1.066 31 R CA -0.261 55.847 56.100 0.013 0.000 0.960 31 R CB 0.538 30.849 30.300 0.019 0.000 1.221 31 R HN 0.657 nan 8.270 nan 0.000 0.474 32 S N -0.265 115.440 115.700 0.008 0.000 2.593 32 S HA 0.077 4.547 4.470 0.000 0.000 0.269 32 S C 1.225 175.835 174.600 0.017 0.000 1.334 32 S CA -0.747 57.457 58.200 0.006 0.000 1.015 32 S CB 1.405 64.603 63.200 -0.005 0.000 0.912 32 S HN 0.420 nan 8.310 nan 0.000 0.541 33 V N 2.131 122.053 119.914 0.013 0.000 2.343 33 V HA -0.195 3.926 4.120 0.000 0.000 0.247 33 V C 2.690 178.802 176.094 0.030 0.000 1.051 33 V CA 2.453 64.766 62.300 0.022 0.000 1.036 33 V CB -1.503 30.322 31.823 0.002 0.000 0.654 33 V HN 1.010 nan 8.190 nan 0.000 0.451 34 N N -0.175 118.533 118.700 0.014 0.000 2.094 34 N HA -0.187 4.553 4.740 0.000 0.000 0.191 34 N C 1.891 177.443 175.510 0.069 0.000 1.023 34 N CA 1.991 55.056 53.050 0.025 0.000 0.857 34 N CB -0.133 38.351 38.487 -0.005 0.000 1.013 34 N HN 0.394 nan 8.380 nan 0.000 0.426 35 S N -0.419 115.310 115.700 0.048 0.000 2.387 35 S HA -0.086 4.384 4.470 0.000 0.000 0.226 35 S C 1.670 176.352 174.600 0.136 0.000 1.026 35 S CA 0.797 59.042 58.200 0.074 0.000 0.972 35 S CB -0.337 62.877 63.200 0.024 0.000 0.814 35 S HN 0.410 nan 8.310 nan 0.000 0.477 36 E N 1.752 122.010 120.200 0.096 0.000 2.058 36 E HA -0.092 4.258 4.350 0.000 0.000 0.194 36 E C 1.756 178.427 176.600 0.118 0.000 0.997 36 E CA 1.261 57.718 56.400 0.096 0.000 0.801 36 E CB -0.379 29.365 29.700 0.074 0.000 0.746 36 E HN 0.513 nan 8.360 nan 0.000 0.450 37 I N -0.259 120.390 120.570 0.131 0.000 2.252 37 I HA -0.241 3.929 4.170 0.000 0.000 0.245 37 I C 2.110 178.317 176.117 0.150 0.000 1.102 37 I CA 1.203 62.592 61.300 0.149 0.000 1.385 37 I CB -0.378 37.712 38.000 0.150 0.000 1.064 37 I HN 0.221 nan 8.210 nan 0.000 0.414 38 Y N 1.545 121.877 120.300 0.054 0.000 2.128 38 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 38 Y C 2.786 178.721 175.900 0.058 0.000 1.154 38 Y CA 1.797 59.931 58.100 0.056 0.000 1.149 38 Y CB -0.227 38.259 38.460 0.043 0.000 0.976 38 Y HN 0.118 nan 8.280 nan 0.000 0.505 39 Q N 0.351 120.280 119.800 0.216 0.000 2.096 39 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 39 Q C 2.345 178.355 176.000 0.017 0.000 0.982 39 Q CA 1.985 57.859 55.803 0.118 0.000 0.850 39 Q CB -0.208 28.609 28.738 0.133 0.000 0.901 39 Q HN 0.571 nan 8.270 nan 0.000 0.422 40 R N -0.604 119.909 120.500 0.022 0.000 2.096 40 R HA -0.087 4.253 4.340 0.000 0.000 0.235 40 R C 2.388 178.642 176.300 -0.076 0.000 1.127 40 R CA 1.199 57.290 56.100 -0.015 0.000 0.968 40 R CB -0.223 30.082 30.300 0.009 0.000 0.861 40 R HN 0.079 nan 8.270 nan 0.000 0.440 41 V N 0.932 120.790 119.914 -0.092 0.000 2.307 41 V HA -0.235 3.885 4.120 0.000 0.000 0.245 41 V C 2.303 178.278 176.094 -0.197 0.000 1.045 41 V CA 1.480 63.678 62.300 -0.170 0.000 1.024 41 V CB -0.274 31.488 31.823 -0.103 0.000 0.651 41 V HN 0.261 nan 8.190 nan 0.000 0.449 42 M N -0.518 118.995 119.600 -0.145 0.000 2.175 42 M HA -0.128 4.352 4.480 0.000 0.000 0.264 42 M C 2.073 178.414 176.300 0.068 0.000 1.063 42 M CA 1.386 56.691 55.300 0.009 0.000 1.119 42 M CB -1.273 31.226 32.600 -0.168 0.000 1.377 42 M HN 0.430 nan 8.290 nan 0.000 0.415 43 E N 0.220 120.410 120.200 -0.017 0.000 2.204 43 E HA -0.116 4.234 4.350 0.000 0.000 0.194 43 E C 2.021 178.594 176.600 -0.045 0.000 0.989 43 E CA 1.384 57.780 56.400 -0.006 0.000 0.824 43 E CB -0.051 29.642 29.700 -0.012 0.000 0.756 43 E HN 0.590 nan 8.360 nan 0.000 0.477 44 S N 0.332 115.939 115.700 -0.156 0.000 2.419 44 S HA -0.149 4.321 4.470 0.000 0.000 0.233 44 S C 1.726 176.175 174.600 -0.252 0.000 1.016 44 S CA 0.717 58.770 58.200 -0.245 0.000 0.974 44 S CB -0.427 62.557 63.200 -0.360 0.000 0.786 44 S HN 0.132 nan 8.310 nan 0.000 0.492 45 F N 1.879 121.808 119.950 -0.036 0.000 2.206 45 F HA 0.345 4.872 4.527 0.000 0.000 0.298 45 F C 1.603 177.389 175.800 -0.023 0.000 1.090 45 F CA 0.524 58.506 58.000 -0.030 0.000 1.323 45 F CB -0.487 38.492 39.000 -0.035 0.000 1.028 45 F HN 0.162 nan 8.300 nan 0.000 0.492 46 K N 0.000 120.493 120.400 0.155 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.337 56.287 0.084 0.000 0.838 46 K CB 0.000 32.541 32.500 0.068 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543