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 1q2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPLSQETFSD LWKLLKKWKM RRNQFWVKVQ RG 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 P HA 0.000 4.437 4.420 0.029 0.000 0.216 1 P C 0.000 177.328 177.300 0.046 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 P HA 0.173 4.633 4.420 0.067 0.000 0.312 2 P C -0.092 177.292 177.300 0.141 0.000 1.307 2 P CA -0.703 62.469 63.100 0.120 0.000 0.738 2 P CB 1.240 33.058 31.700 0.196 0.000 1.422 3 L N -2.070 119.240 121.223 0.145 0.000 2.685 3 L HA 0.184 4.560 4.340 0.059 0.000 0.233 3 L C -1.164 175.735 176.870 0.049 0.000 1.173 3 L CA -0.501 54.388 54.840 0.081 0.000 0.961 3 L CB 0.280 42.370 42.059 0.052 0.000 1.217 3 L HN 0.438 8.770 8.230 0.169 0.000 0.478 4 S N -1.011 114.752 115.700 0.106 0.000 3.209 4 S HA -0.369 3.760 4.470 -0.569 0.000 0.787 4 S C -0.565 173.798 174.600 -0.394 0.000 0.904 4 S CA 0.655 58.701 58.200 -0.256 0.000 1.341 4 S CB -0.068 63.023 63.200 -0.182 0.000 1.100 4 S HN -0.293 8.115 8.310 0.319 0.093 0.534 5 Q N 0.150 119.449 119.800 -0.834 0.000 5.088 5 Q HA -0.418 3.662 4.340 -0.433 0.000 0.255 5 Q C 0.683 176.682 176.000 -0.002 0.000 1.881 5 Q CA 2.779 58.362 55.803 -0.366 0.000 0.685 5 Q CB -1.011 27.592 28.738 -0.226 0.000 0.549 5 Q HN 0.525 7.460 8.270 -2.226 0.000 0.884 6 E N -1.755 118.487 120.200 0.070 0.000 2.070 6 E HA -0.292 4.100 4.350 0.070 0.000 0.197 6 E C 0.594 177.311 176.600 0.195 0.000 1.004 6 E CA 3.269 59.740 56.400 0.119 0.000 0.805 6 E CB -0.090 29.674 29.700 0.107 0.000 0.744 6 E HN -0.015 8.242 8.360 0.021 0.116 0.451 7 T N -2.335 112.445 114.554 0.376 0.000 3.440 7 T HA 0.050 4.636 4.350 0.146 -0.148 0.209 7 T C 0.915 175.863 174.700 0.414 0.000 0.906 7 T CA 1.472 63.740 62.100 0.280 0.000 1.757 7 T CB 0.153 69.070 68.868 0.082 0.000 1.568 7 T HN -0.522 8.059 8.240 0.568 0.000 0.454 8 F N -1.564 118.435 119.950 0.081 0.000 2.084 8 F HA -0.541 4.186 4.527 0.228 -0.062 0.240 8 F C 2.023 177.946 175.800 0.205 0.000 1.101 8 F CA 2.577 60.682 58.000 0.175 0.000 1.657 8 F CB -1.782 37.306 39.000 0.146 0.000 0.785 8 F HN -0.113 8.130 8.300 -0.095 0.000 0.430 9 S N -0.967 114.970 115.700 0.396 0.000 2.412 9 S HA -0.395 4.232 4.470 0.262 0.000 0.246 9 S C 1.496 176.152 174.600 0.094 0.000 1.073 9 S CA 3.159 61.494 58.200 0.224 0.000 1.186 9 S CB -0.124 63.158 63.200 0.137 0.000 1.084 9 S HN -0.201 8.359 8.310 0.418 0.001 0.434 10 D N -2.980 117.452 120.400 0.054 0.000 2.392 10 D HA 0.078 4.655 4.640 -0.104 0.000 0.206 10 D C 1.186 177.442 176.300 -0.073 0.000 1.046 10 D CA 0.837 54.812 54.000 -0.042 0.000 0.865 10 D CB 0.700 41.490 40.800 -0.017 0.000 0.969 10 D HN 0.100 8.456 8.370 0.102 0.075 0.509 11 L N 0.363 121.582 121.223 -0.007 0.000 1.961 11 L HA -0.196 4.092 4.340 -0.087 0.000 0.209 11 L C 1.078 177.929 176.870 -0.032 0.000 1.075 11 L CA 2.842 57.652 54.840 -0.050 0.000 0.749 11 L CB -0.152 41.854 42.059 -0.090 0.000 0.890 11 L HN -0.573 7.545 8.230 0.077 0.157 0.433 12 W N -1.782 119.489 121.300 -0.049 0.000 2.325 12 W HA -0.491 4.129 4.660 -0.067 0.000 0.299 12 W C 0.738 177.260 176.519 0.005 0.000 1.215 12 W CA 2.286 59.615 57.345 -0.027 0.000 1.244 12 W CB -0.583 28.893 29.460 0.027 0.000 1.140 12 W HN -0.530 7.690 8.180 0.261 0.116 0.523 13 K N -1.844 117.963 120.400 -0.987 0.000 2.155 13 K HA -0.163 3.038 4.320 -1.864 0.000 0.203 13 K C 2.826 179.133 176.600 -0.489 0.000 1.052 13 K CA 1.980 57.583 56.287 -1.139 0.000 0.948 13 K CB 0.061 32.084 32.500 -0.795 0.000 0.728 13 K HN -0.825 7.036 8.250 -0.625 0.014 0.448 14 L N 1.257 122.326 121.223 -0.258 0.000 2.012 14 L HA -0.307 3.999 4.340 -0.056 0.000 0.210 14 L C 1.515 178.379 176.870 -0.010 0.000 1.073 14 L CA 3.219 58.005 54.840 -0.090 0.000 0.748 14 L CB -0.485 41.527 42.059 -0.079 0.000 0.891 14 L HN -0.072 7.768 8.230 -0.242 0.244 0.431 15 L N -5.412 115.795 121.223 -0.027 0.000 2.450 15 L HA -0.312 4.172 4.340 0.126 -0.069 0.224 15 L C 1.279 178.178 176.870 0.047 0.000 1.149 15 L CA 1.943 56.819 54.840 0.058 0.000 0.816 15 L CB -1.036 41.068 42.059 0.074 0.000 0.932 15 L HN -0.562 7.630 8.230 -0.063 0.000 0.449 16 K N -2.554 117.794 120.400 -0.085 0.000 2.569 16 K HA -0.175 4.144 4.320 -0.001 0.000 0.193 16 K C 0.292 176.864 176.600 -0.046 0.000 1.026 16 K CA 1.455 57.680 56.287 -0.103 0.000 1.093 16 K CB -0.331 31.958 32.500 -0.352 0.000 0.849 16 K HN -0.116 7.865 8.250 -0.200 0.148 0.509 17 K N -3.529 116.876 120.400 0.009 0.000 2.644 17 K HA 0.067 4.380 4.320 -0.011 0.000 0.156 17 K C -0.339 176.284 176.600 0.038 0.000 1.957 17 K CA 0.792 57.080 56.287 0.002 0.000 1.331 17 K CB 0.079 32.558 32.500 -0.035 0.000 2.145 17 K HN -0.456 7.694 8.250 0.054 0.132 0.574 18 W N 1.667 122.928 121.300 -0.065 0.000 2.409 18 W HA -0.226 4.398 4.660 -0.061 0.000 0.299 18 W C 1.146 177.654 176.519 -0.019 0.000 1.203 18 W CA 3.346 60.660 57.345 -0.053 0.000 1.298 18 W CB 1.308 30.730 29.460 -0.062 0.000 1.127 18 W HN 0.477 8.688 8.180 0.235 0.110 0.528 19 K N -0.145 120.471 120.400 0.361 0.000 2.127 19 K HA -0.580 3.915 4.320 0.292 0.000 0.212 19 K C 1.698 178.450 176.600 0.252 0.000 1.050 19 K CA 3.364 59.814 56.287 0.273 0.000 0.929 19 K CB -0.733 31.865 32.500 0.164 0.000 0.715 19 K HN -0.092 8.220 8.250 0.282 0.107 0.457 20 M N -3.478 116.208 119.600 0.145 0.000 2.128 20 M HA -0.414 4.126 4.480 0.101 0.000 0.253 20 M C 2.126 178.504 176.300 0.131 0.000 1.079 20 M CA 3.175 58.527 55.300 0.087 0.000 1.082 20 M CB -0.378 32.214 32.600 -0.015 0.000 1.335 20 M HN -0.642 7.712 8.290 0.114 0.005 0.401 21 R N -3.829 116.728 120.500 0.096 0.000 2.087 21 R HA -0.082 4.407 4.340 0.247 0.000 0.216 21 R C 2.429 179.138 176.300 0.683 0.000 1.114 21 R CA 2.119 58.330 56.100 0.185 0.000 1.002 21 R CB 0.185 30.232 30.300 -0.421 0.000 0.903 21 R HN 0.338 8.504 8.270 0.016 0.114 0.445 22 R N -1.739 119.236 120.500 0.791 0.000 2.387 22 R HA -0.173 4.422 4.340 0.425 0.000 0.203 22 R C -0.223 176.218 176.300 0.234 0.000 1.121 22 R CA 1.680 58.072 56.100 0.487 0.000 1.129 22 R CB -0.882 29.569 30.300 0.251 0.000 0.905 22 R HN -0.304 8.428 8.270 0.837 0.040 0.477 23 N N -4.202 114.947 118.700 0.749 0.000 2.142 23 N HA 0.063 5.235 4.740 0.720 0.000 0.233 23 N C -1.249 174.591 175.510 0.549 0.000 1.335 23 N CA 0.243 53.671 53.050 0.630 0.000 0.837 23 N CB 1.981 40.655 38.487 0.313 0.000 1.238 23 N HN -0.259 8.392 8.380 0.755 0.182 0.501 24 Q N -2.310 117.802 119.800 0.520 0.000 1.500 24 Q HA 0.025 4.330 4.340 -0.058 0.000 0.146 24 Q C -0.182 175.799 176.000 -0.032 0.000 0.413 24 Q CA 0.857 56.715 55.803 0.091 0.000 0.733 24 Q CB 0.932 29.755 28.738 0.142 0.000 0.738 24 Q HN 0.161 8.937 8.270 1.025 0.108 0.148 25 F N 2.556 122.486 119.950 -0.034 0.000 2.127 25 F HA -0.392 4.083 4.527 -0.088 0.000 0.299 25 F C 1.602 177.387 175.800 -0.024 0.000 1.068 25 F CA 3.573 61.545 58.000 -0.047 0.000 1.263 25 F CB -0.098 38.888 39.000 -0.023 0.000 1.016 25 F HN 0.251 8.727 8.300 0.294 0.000 0.491 26 W N -1.497 120.103 121.300 0.500 0.000 2.321 26 W HA -0.504 4.487 4.660 0.552 0.000 0.306 26 W C 1.866 178.460 176.519 0.125 0.000 1.217 26 W CA 2.410 59.993 57.345 0.397 0.000 1.257 26 W CB -0.921 28.786 29.460 0.412 0.000 1.145 26 W HN 0.256 8.761 8.180 0.753 0.127 0.509 27 V N -1.207 117.931 119.914 -1.294 0.000 2.277 27 V HA -0.509 2.275 4.120 -2.227 0.000 0.253 27 V C 2.278 178.027 176.094 -0.575 0.000 1.067 27 V CA 3.277 64.739 62.300 -1.395 0.000 1.047 27 V CB -1.366 29.820 31.823 -1.062 0.000 0.649 27 V HN 0.495 7.611 8.190 -1.589 0.121 0.447 28 K N -0.778 119.343 120.400 -0.465 0.000 2.097 28 K HA -0.250 3.890 4.320 -0.299 0.000 0.206 28 K C 2.022 178.483 176.600 -0.233 0.000 1.049 28 K CA 2.185 58.249 56.287 -0.373 0.000 0.933 28 K CB -0.846 31.331 32.500 -0.537 0.000 0.717 28 K HN -0.308 7.528 8.250 -0.524 0.100 0.442 29 V N -0.401 119.431 119.914 -0.137 0.000 2.764 29 V HA -0.343 3.798 4.120 0.036 0.000 0.261 29 V C 1.331 177.478 176.094 0.088 0.000 1.108 29 V CA 2.685 65.030 62.300 0.075 0.000 1.129 29 V CB -0.427 31.594 31.823 0.329 0.000 0.701 29 V HN -0.084 7.874 8.190 -0.173 0.128 0.495 30 Q N 0.380 120.205 119.800 0.042 0.000 2.304 30 Q HA -0.160 4.236 4.340 0.093 0.000 0.204 30 Q C 0.196 176.190 176.000 -0.009 0.000 0.936 30 Q CA 0.062 55.897 55.803 0.053 0.000 0.878 30 Q CB 0.910 29.694 28.738 0.077 0.000 0.983 30 Q HN -0.319 7.722 8.270 -0.042 0.203 0.516 31 R N 1.336 121.795 120.500 -0.068 0.000 2.403 31 R HA -0.321 3.961 4.340 -0.096 0.000 0.261 31 R C -0.637 175.639 176.300 -0.039 0.000 0.941 31 R CA 0.498 56.555 56.100 -0.072 0.000 0.821 31 R CB -1.455 28.802 30.300 -0.072 0.000 2.135 31 R HN -0.495 7.615 8.270 -0.114 0.091 0.532 32 G N 0.000 108.777 108.800 -0.038 0.000 0.000 32 G HA2 0.000 nan 3.960 nan 0.000 0.000 32 G HA3 0.000 3.948 3.960 -0.020 0.000 0.000 32 G CA 0.000 45.088 45.100 -0.020 0.000 0.000 32 G HN 0.000 8.258 8.290 -0.054 0.000 0.000