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 2v48_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.757 174.900 -0.239 0.000 0.946 2 G CA 0.000 45.011 45.100 -0.149 0.000 0.502 3 K N -0.343 119.837 120.400 -0.366 0.000 2.144 3 K HA -0.143 4.177 4.320 0.000 0.000 0.209 3 K C 2.350 178.407 176.600 -0.905 0.000 1.047 3 K CA 1.983 57.854 56.287 -0.693 0.000 0.927 3 K CB -0.259 31.629 32.500 -1.021 0.000 0.716 3 K HN 0.471 nan 8.250 nan 0.000 0.454 4 G N 1.141 109.540 108.800 -0.667 0.000 2.430 4 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 4 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 4 G C 0.471 175.256 174.900 -0.193 0.000 1.146 4 G CA -0.097 44.715 45.100 -0.480 0.000 0.793 4 G HN 0.236 nan 8.290 nan 0.000 0.537 5 D N -0.215 120.091 120.400 -0.158 0.000 2.341 5 D HA 0.062 4.702 4.640 0.000 0.000 0.235 5 D C 1.282 177.560 176.300 -0.037 0.000 1.265 5 D CA 0.176 54.129 54.000 -0.078 0.000 0.888 5 D CB 0.668 41.428 40.800 -0.067 0.000 1.192 5 D HN 0.152 nan 8.370 nan 0.000 0.462 6 R N 0.479 120.959 120.500 -0.034 0.000 2.257 6 R HA 0.162 4.502 4.340 0.000 0.000 0.195 6 R C 1.869 178.128 176.300 -0.069 0.000 0.921 6 R CA -0.024 56.058 56.100 -0.031 0.000 1.069 6 R CB 0.533 30.807 30.300 -0.045 0.000 1.115 6 R HN 0.267 nan 8.270 nan 0.000 0.571 7 R N 1.144 121.587 120.500 -0.094 0.000 2.310 7 R HA 0.058 4.398 4.340 0.000 0.000 0.202 7 R C 0.536 176.918 176.300 0.136 0.000 0.933 7 R CA 0.504 56.531 56.100 -0.123 0.000 1.054 7 R CB 0.355 30.523 30.300 -0.219 0.000 0.985 7 R HN 0.171 nan 8.270 nan 0.000 0.489 8 T N -2.273 112.321 114.554 0.067 0.000 2.881 8 T HA 0.255 4.605 4.350 0.000 0.000 0.278 8 T C 1.044 175.779 174.700 0.060 0.000 0.982 8 T CA -0.921 61.222 62.100 0.072 0.000 0.989 8 T CB 2.165 71.042 68.868 0.014 0.000 1.058 8 T HN -0.110 nan 8.240 nan 0.000 0.529 9 R N 0.768 121.293 120.500 0.040 0.000 2.127 9 R HA 0.066 4.406 4.340 0.000 0.000 0.219 9 R C 2.610 178.918 176.300 0.013 0.000 1.133 9 R CA 1.667 57.780 56.100 0.022 0.000 0.890 9 R CB -1.102 29.205 30.300 0.012 0.000 0.804 9 R HN 0.803 nan 8.270 nan 0.000 0.443 10 R N -0.723 119.783 120.500 0.010 0.000 2.119 10 R HA -0.084 4.256 4.340 0.000 0.000 0.246 10 R C 1.396 177.728 176.300 0.053 0.000 1.146 10 R CA 1.496 57.611 56.100 0.025 0.000 0.962 10 R CB -0.907 29.391 30.300 -0.003 0.000 0.863 10 R HN 0.465 nan 8.270 nan 0.000 0.442 11 G N 0.113 108.916 108.800 0.005 0.000 3.197 11 G HA2 0.083 4.043 3.960 0.000 0.000 0.257 11 G HA3 0.083 4.043 3.960 0.000 0.000 0.257 11 G C 0.406 175.346 174.900 0.067 0.000 0.835 11 G CA -0.037 45.071 45.100 0.014 0.000 2.001 11 G HN 0.147 nan 8.290 nan 0.000 0.625 12 K N -0.146 120.309 120.400 0.092 0.000 2.644 12 K HA 0.146 4.466 4.320 0.000 0.000 0.156 12 K C 1.686 178.266 176.600 -0.033 0.000 1.957 12 K CA -0.040 56.260 56.287 0.022 0.000 1.331 12 K CB -0.463 32.022 32.500 -0.025 0.000 2.145 12 K HN 0.217 nan 8.250 nan 0.000 0.574 13 I N -0.387 120.179 120.570 -0.006 0.000 2.339 13 I HA -0.039 4.131 4.170 0.000 0.000 0.245 13 I C 1.900 178.048 176.117 0.052 0.000 1.096 13 I CA 0.962 62.237 61.300 -0.041 0.000 1.408 13 I CB -0.259 37.736 38.000 -0.009 0.000 1.092 13 I HN 0.237 nan 8.210 nan 0.000 0.423 14 W N 2.643 123.908 121.300 -0.058 0.000 2.335 14 W HA -0.274 4.386 4.660 -0.000 0.000 0.311 14 W C 2.777 179.277 176.519 -0.032 0.000 1.213 14 W CA 1.857 59.181 57.345 -0.035 0.000 1.274 14 W CB -0.103 29.339 29.460 -0.029 0.000 1.148 14 W HN -0.078 nan 8.180 nan 0.000 0.498 15 R N 0.214 120.875 120.500 0.269 0.000 2.070 15 R HA 0.022 4.362 4.340 0.000 0.000 0.232 15 R C 1.602 177.869 176.300 -0.056 0.000 1.138 15 R CA 2.466 58.629 56.100 0.105 0.000 0.936 15 R CB -0.915 29.488 30.300 0.170 0.000 0.839 15 R HN 0.285 nan 8.270 nan 0.000 0.429 16 G N -0.639 108.141 108.800 -0.033 0.000 2.181 16 G HA2 -0.184 3.776 3.960 0.000 0.000 0.152 16 G HA3 -0.184 3.776 3.960 0.000 0.000 0.152 16 G C -0.096 174.824 174.900 0.033 0.000 1.026 16 G CA 0.193 45.276 45.100 -0.029 0.000 0.699 16 G HN 0.712 nan 8.290 nan 0.000 0.497 17 T N -2.521 112.031 114.554 -0.004 0.000 2.916 17 T HA 0.844 5.194 4.350 0.000 0.000 0.292 17 T C -0.456 174.246 174.700 0.003 0.000 1.064 17 T CA -0.932 61.221 62.100 0.087 0.000 1.011 17 T CB 2.766 71.671 68.868 0.061 0.000 1.152 17 T HN 0.430 nan 8.240 nan 0.000 0.510 18 Y N -0.790 119.531 120.300 0.034 0.000 2.773 18 Y HA 0.878 5.428 4.550 0.000 0.000 0.323 18 Y C 0.934 176.865 175.900 0.052 0.000 1.183 18 Y CA 0.037 58.165 58.100 0.046 0.000 1.144 18 Y CB 2.061 40.544 38.460 0.037 0.000 1.340 18 Y HN 1.344 nan 8.280 nan 0.000 0.531 19 G N -0.097 108.863 108.800 0.267 0.000 2.352 19 G HA2 0.027 3.987 3.960 0.000 0.000 0.283 19 G HA3 0.027 3.987 3.960 0.000 0.000 0.283 19 G C -0.098 174.925 174.900 0.205 0.000 1.308 19 G CA -0.335 44.879 45.100 0.190 0.000 0.892 19 G HN 0.598 nan 8.290 nan 0.000 0.504 20 K N -0.986 119.549 120.400 0.225 0.000 2.052 20 K HA -0.198 4.122 4.320 0.000 0.000 0.215 20 K C 1.952 178.674 176.600 0.202 0.000 1.053 20 K CA 2.630 59.049 56.287 0.220 0.000 0.934 20 K CB -0.393 32.289 32.500 0.303 0.000 0.717 20 K HN 0.445 nan 8.250 nan 0.000 0.450 21 Y N -0.078 120.241 120.300 0.032 0.000 2.574 21 Y HA 0.028 4.578 4.550 0.000 0.000 0.294 21 Y C 0.730 176.640 175.900 0.016 0.000 1.142 21 Y CA 0.659 58.770 58.100 0.019 0.000 1.314 21 Y CB 0.088 38.554 38.460 0.010 0.000 0.991 21 Y HN 0.069 nan 8.280 nan 0.000 0.555 22 R N 0.517 121.126 120.500 0.181 0.000 2.539 22 R HA 0.331 4.671 4.340 0.000 0.000 0.295 22 R C -3.407 173.017 176.300 0.206 0.000 1.138 22 R CA -1.720 54.449 56.100 0.116 0.000 0.936 22 R CB 1.479 31.775 30.300 -0.007 0.000 1.182 22 R HN -0.141 nan 8.270 nan 0.000 0.459 23 P HA 0.449 nan 4.420 nan 0.000 0.285 23 P C -1.442 175.988 177.300 0.217 0.000 1.269 23 P CA -0.931 62.271 63.100 0.170 0.000 0.844 23 P CB 1.110 32.863 31.700 0.089 0.000 1.094 24 R N 1.283 121.867 120.500 0.140 0.000 2.564 24 R HA 0.481 4.821 4.340 0.000 0.000 0.282 24 R C -0.662 175.659 176.300 0.036 0.000 1.573 24 R CA -0.786 55.367 56.100 0.089 0.000 1.588 24 R CB 0.156 30.420 30.300 -0.059 0.000 1.154 24 R HN 0.354 nan 8.270 nan 0.000 0.606 25 K N 0.081 120.508 120.400 0.046 0.000 2.217 25 K HA -0.101 4.219 4.320 0.000 0.000 0.777 25 K C -1.085 175.526 176.600 0.020 0.000 2.546 25 K CA 1.110 57.412 56.287 0.026 0.000 1.648 25 K CB -0.130 32.379 32.500 0.014 0.000 2.776 25 K HN 0.734 nan 8.250 nan 0.000 0.158 26 K N 0.000 120.408 120.400 0.014 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000