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 2pg1_1_I DATA FIRST_RESID 111 DATA SEQUENCE KLGMAKITQV DFPPREIVTY TKETQTP 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 111 K HA 0.000 nan 4.320 nan 0.000 0.191 111 K C 0.000 176.599 176.600 -0.002 0.000 0.988 111 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 111 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 112 L N 1.536 122.757 121.223 -0.002 0.000 2.307 112 L HA 0.732 5.078 4.340 0.010 0.000 0.282 112 L C 0.382 177.251 176.870 -0.003 0.000 1.051 112 L CA -0.415 54.424 54.840 -0.002 0.000 0.804 112 L CB 1.570 43.628 42.059 -0.002 0.000 1.197 112 L HN 0.608 nan 8.230 nan 0.000 0.431 113 G N 2.497 111.295 108.800 -0.003 0.000 2.727 113 G HA2 0.604 4.570 3.960 0.010 0.000 0.289 113 G HA3 0.604 4.570 3.960 0.010 0.000 0.289 113 G C -0.936 173.961 174.900 -0.004 0.000 1.418 113 G CA -0.798 44.300 45.100 -0.003 0.000 0.818 113 G HN 0.195 nan 8.290 nan 0.000 0.486 114 M N 0.228 119.826 119.600 -0.004 0.000 2.267 114 M HA 0.692 5.178 4.480 0.010 0.000 0.303 114 M C 0.634 176.931 176.300 -0.006 0.000 1.164 114 M CA -0.674 54.623 55.300 -0.005 0.000 1.060 114 M CB 0.981 33.578 32.600 -0.005 0.000 1.455 114 M HN 0.737 nan 8.290 nan 0.000 0.483 115 A N 0.897 123.713 122.820 -0.007 0.000 2.468 115 A HA 0.670 4.996 4.320 0.010 0.000 0.270 115 A C -0.206 177.373 177.584 -0.009 0.000 1.217 115 A CA -0.765 51.267 52.037 -0.007 0.000 0.908 115 A CB 0.924 19.919 19.000 -0.008 0.000 1.423 115 A HN 0.736 nan 8.150 nan 0.000 0.459 116 K N -0.210 120.184 120.400 -0.010 0.000 2.149 116 K HA 0.329 4.655 4.320 0.010 0.000 0.245 116 K C -0.803 175.789 176.600 -0.014 0.000 1.024 116 K CA -0.204 56.076 56.287 -0.012 0.000 0.899 116 K CB 0.263 32.755 32.500 -0.013 0.000 1.038 116 K HN 0.365 nan 8.250 nan 0.000 0.496 117 I N 2.561 123.122 120.570 -0.016 0.000 2.313 117 I HA 0.075 4.251 4.170 0.010 0.000 0.286 117 I C -0.037 176.066 176.117 -0.023 0.000 1.091 117 I CA -0.211 61.078 61.300 -0.018 0.000 1.216 117 I CB 0.054 38.044 38.000 -0.017 0.000 1.434 117 I HN 0.497 nan 8.210 nan 0.000 0.487 118 T N 7.005 121.544 114.554 -0.025 0.000 2.870 118 T HA 0.292 4.648 4.350 0.010 0.000 0.300 118 T C 0.294 174.969 174.700 -0.042 0.000 0.989 118 T CA -0.137 61.943 62.100 -0.032 0.000 1.139 118 T CB 0.701 69.551 68.868 -0.031 0.000 0.920 118 T HN 0.461 nan 8.240 nan 0.000 0.537 119 Q N 1.606 121.374 119.800 -0.053 0.000 2.372 119 Q HA 0.665 5.011 4.340 0.010 0.000 0.273 119 Q C -1.297 174.640 176.000 -0.105 0.000 1.078 119 Q CA -0.969 54.793 55.803 -0.068 0.000 0.806 119 Q CB 2.679 31.384 28.738 -0.056 0.000 1.332 119 Q HN 0.374 nan 8.270 nan 0.000 0.435 120 V N 0.807 120.635 119.914 -0.144 0.000 2.864 120 V HA 0.517 4.643 4.120 0.010 0.000 0.314 120 V C -1.000 174.930 176.094 -0.273 0.000 1.073 120 V CA -0.643 61.507 62.300 -0.251 0.000 0.956 120 V CB 2.150 33.777 31.823 -0.328 0.000 1.023 120 V HN 0.745 nan 8.190 nan 0.000 0.435 121 D N 1.757 121.942 120.400 -0.358 0.000 2.855 121 D HA 0.422 5.068 4.640 0.010 0.000 0.241 121 D C -1.576 174.599 176.300 -0.209 0.000 1.277 121 D CA -0.237 53.629 54.000 -0.223 0.000 0.918 121 D CB 1.322 42.060 40.800 -0.102 0.000 1.462 121 D HN 0.367 nan 8.370 nan 0.000 0.559 122 F N 4.603 124.552 119.950 -0.003 0.000 2.430 122 F HA 0.348 4.875 4.527 -0.000 0.000 0.362 122 F C -1.453 174.346 175.800 -0.003 0.000 1.103 122 F CA -1.606 56.392 58.000 -0.003 0.000 1.045 122 F CB 1.717 40.716 39.000 -0.002 0.000 1.276 122 F HN 0.089 nan 8.300 nan 0.000 0.444 123 P HA 0.266 nan 4.420 nan 0.000 0.272 123 P C -2.641 174.702 177.300 0.072 0.000 1.223 123 P CA -1.002 62.154 63.100 0.093 0.000 0.784 123 P CB 0.382 32.121 31.700 0.065 0.000 0.923 124 P HA 0.273 nan 4.420 nan 0.000 0.277 124 P C -0.128 177.183 177.300 0.018 0.000 1.240 124 P CA -0.578 62.539 63.100 0.028 0.000 0.798 124 P CB 0.485 32.198 31.700 0.021 0.000 0.979 125 R N 0.737 121.242 120.500 0.008 0.000 2.643 125 R HA 0.320 4.666 4.340 0.010 0.000 0.270 125 R C -0.459 175.843 176.300 0.003 0.000 1.061 125 R CA -0.148 55.955 56.100 0.004 0.000 1.107 125 R CB 0.506 30.805 30.300 -0.002 0.000 0.999 125 R HN 0.433 nan 8.270 nan 0.000 0.460 126 E N 2.068 122.268 120.200 0.001 0.000 2.277 126 E HA 0.488 4.844 4.350 0.010 0.000 0.266 126 E C -0.611 175.986 176.600 -0.005 0.000 0.901 126 E CA -0.912 55.486 56.400 -0.003 0.000 0.782 126 E CB 2.209 31.905 29.700 -0.007 0.000 1.228 126 E HN 0.465 nan 8.360 nan 0.000 0.424 127 I N 1.226 121.791 120.570 -0.008 0.000 2.689 127 I HA 0.294 4.470 4.170 0.010 0.000 0.299 127 I C -0.549 175.557 176.117 -0.018 0.000 1.059 127 I CA -1.273 60.024 61.300 -0.005 0.000 1.055 127 I CB 2.056 40.058 38.000 0.004 0.000 1.243 127 I HN 0.196 nan 8.210 nan 0.000 0.425 128 V N 3.450 123.353 119.914 -0.018 0.000 2.555 128 V HA 0.309 4.435 4.120 0.010 0.000 0.286 128 V C 0.501 176.562 176.094 -0.055 0.000 1.044 128 V CA -0.069 62.196 62.300 -0.058 0.000 1.026 128 V CB 0.842 32.638 31.823 -0.044 0.000 0.981 128 V HN 0.941 nan 8.190 nan 0.000 0.480 129 T N 1.967 116.439 114.554 -0.137 0.000 2.907 129 T HA 0.797 5.153 4.350 0.010 0.000 0.290 129 T C -1.168 173.384 174.700 -0.245 0.000 1.066 129 T CA -0.745 61.307 62.100 -0.081 0.000 1.012 129 T CB 1.852 70.701 68.868 -0.033 0.000 1.184 129 T HN 0.352 nan 8.240 nan 0.000 0.522 130 Y N -0.410 119.891 120.300 0.002 0.000 2.588 130 Y HA 0.601 5.157 4.550 0.010 0.000 0.343 130 Y C 0.052 175.953 175.900 0.001 0.000 1.065 130 Y CA -0.915 57.186 58.100 0.002 0.000 1.038 130 Y CB 2.672 41.133 38.460 0.001 0.000 1.297 130 Y HN 0.982 nan 8.280 nan 0.000 0.467 131 T N -0.073 114.594 114.554 0.189 0.000 2.815 131 T HA 0.628 4.984 4.350 0.010 0.000 0.289 131 T C -0.907 173.848 174.700 0.092 0.000 1.000 131 T CA -1.075 61.087 62.100 0.102 0.000 0.958 131 T CB 0.919 69.824 68.868 0.062 0.000 0.944 131 T HN 0.411 nan 8.240 nan 0.000 0.442 132 K N 2.384 122.821 120.400 0.062 0.000 2.258 132 K HA 0.603 4.929 4.320 0.010 0.000 0.236 132 K C -0.202 176.412 176.600 0.022 0.000 1.008 132 K CA -0.937 55.370 56.287 0.034 0.000 0.869 132 K CB 2.237 34.745 32.500 0.014 0.000 1.171 132 K HN 0.918 nan 8.250 nan 0.000 0.447 133 E N -0.330 119.878 120.200 0.013 0.000 2.317 133 E HA 0.453 4.809 4.350 0.010 0.000 0.270 133 E C -1.175 175.428 176.600 0.004 0.000 0.885 133 E CA -0.855 55.550 56.400 0.009 0.000 0.760 133 E CB 2.018 31.724 29.700 0.010 0.000 1.227 133 E HN 0.602 nan 8.360 nan 0.000 0.434 134 T N -0.193 114.363 114.554 0.003 0.000 2.896 134 T HA 0.595 4.951 4.350 0.010 0.000 0.297 134 T C -0.899 173.801 174.700 0.001 0.000 1.108 134 T CA -0.819 61.281 62.100 0.000 0.000 1.004 134 T CB 1.985 70.853 68.868 -0.001 0.000 1.159 134 T HN 0.490 nan 8.240 nan 0.000 0.499 135 Q N 1.360 121.160 119.800 -0.000 0.000 2.364 135 Q HA 0.442 4.787 4.340 0.010 0.000 0.257 135 Q C -0.671 175.328 176.000 -0.001 0.000 0.956 135 Q CA -0.349 55.454 55.803 0.000 0.000 0.924 135 Q CB 1.678 30.416 28.738 0.001 0.000 1.413 135 Q HN 1.121 nan 8.270 nan 0.000 0.418 136 T N 2.459 117.013 114.554 -0.001 0.000 2.926 136 T HA 0.583 4.939 4.350 0.010 0.000 0.307 136 T C -1.514 173.185 174.700 -0.001 0.000 1.059 136 T CA -0.763 61.337 62.100 -0.001 0.000 1.122 136 T CB 0.177 69.044 68.868 -0.001 0.000 0.972 136 T HN 0.572 nan 8.240 nan 0.000 0.545 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 137 P CB 0.000 31.699 31.700 -0.002 0.000 0.726