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 1iij_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQRASPVTFI IATVVGVLLF LILVVVVGIL IKRRR 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 E HA 0.000 4.355 4.350 0.008 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 Q N 1.593 121.393 119.800 0.000 0.000 2.020 2 Q HA -0.199 4.137 4.340 -0.007 0.000 0.202 2 Q C 1.734 177.735 176.000 0.001 0.000 0.982 2 Q CA 2.224 58.026 55.803 -0.003 0.000 0.838 2 Q CB -0.449 28.286 28.738 -0.004 0.000 0.899 2 Q HN 0.374 8.644 8.270 0.000 0.000 0.423 3 R N -1.620 118.883 120.500 0.005 0.000 2.075 3 R HA -0.087 4.259 4.340 0.010 0.000 0.226 3 R C 1.174 177.484 176.300 0.017 0.000 1.114 3 R CA 1.191 57.297 56.100 0.010 0.000 0.972 3 R CB -0.570 29.736 30.300 0.009 0.000 0.869 3 R HN -0.023 8.249 8.270 0.004 0.000 0.437 4 A N -2.231 120.599 122.820 0.016 0.000 1.902 4 A HA -0.300 4.034 4.320 0.024 0.000 0.217 4 A C 1.535 179.139 177.584 0.033 0.000 1.181 4 A CA 2.654 54.704 52.037 0.022 0.000 0.623 4 A CB -0.899 18.111 19.000 0.017 0.000 0.818 4 A HN 0.123 8.280 8.150 0.012 0.000 0.443 5 S N -1.340 114.378 115.700 0.029 0.000 2.343 5 S HA -0.151 4.350 4.470 0.052 0.000 0.219 5 S C -0.778 173.862 174.600 0.067 0.000 1.033 5 S CA 4.765 62.989 58.200 0.040 0.000 1.014 5 S CB -1.434 61.775 63.200 0.014 0.000 0.915 5 S HN -0.193 8.128 8.310 0.018 0.000 0.435 6 P HA -0.156 4.327 4.420 0.105 0.000 0.217 6 P C 1.518 178.893 177.300 0.124 0.000 1.150 6 P CA 2.526 65.674 63.100 0.080 0.000 0.832 6 P CB -0.319 31.396 31.700 0.024 0.000 0.787 7 V N -0.693 119.268 119.914 0.078 0.000 2.343 7 V HA -0.548 3.610 4.120 0.064 0.000 0.247 7 V C 1.967 178.101 176.094 0.067 0.000 1.051 7 V CA 4.442 66.780 62.300 0.064 0.000 1.036 7 V CB -0.373 31.473 31.823 0.038 0.000 0.654 7 V HN -0.376 7.848 8.190 0.057 0.000 0.451 8 T N 3.027 117.625 114.554 0.073 0.000 2.720 8 T HA -0.478 3.894 4.350 0.038 0.000 0.268 8 T C 1.748 176.501 174.700 0.088 0.000 1.037 8 T CA 4.816 66.957 62.100 0.067 0.000 1.144 8 T CB -0.262 68.644 68.868 0.064 0.000 0.864 8 T HN -0.345 7.939 8.240 0.074 0.000 0.444 9 F N 2.964 122.912 119.950 -0.003 0.000 2.126 9 F HA -0.424 4.100 4.527 -0.005 0.000 0.299 9 F C 1.403 177.200 175.800 -0.006 0.000 1.096 9 F CA 4.218 62.215 58.000 -0.005 0.000 1.255 9 F CB -0.013 38.983 39.000 -0.007 0.000 0.997 9 F HN -0.193 8.261 8.300 0.256 0.000 0.479 10 I N -0.455 120.158 120.570 0.073 0.000 2.179 10 I HA -0.652 3.485 4.170 -0.055 0.000 0.242 10 I C 1.682 177.761 176.117 -0.063 0.000 1.088 10 I CA 4.603 65.898 61.300 -0.008 0.000 1.357 10 I CB -0.196 37.837 38.000 0.054 0.000 1.051 10 I HN -0.080 8.244 8.210 0.190 0.000 0.409 11 I N -0.547 120.002 120.570 -0.035 0.000 2.127 11 I HA -0.651 3.499 4.170 -0.034 0.000 0.241 11 I C 1.679 177.751 176.117 -0.075 0.000 1.075 11 I CA 4.406 65.682 61.300 -0.040 0.000 1.334 11 I CB -0.526 37.465 38.000 -0.014 0.000 1.040 11 I HN -0.197 8.012 8.210 -0.002 0.000 0.405 12 A N -1.650 121.106 122.820 -0.107 0.000 1.908 12 A HA -0.387 3.876 4.320 -0.095 0.000 0.218 12 A C 2.041 179.499 177.584 -0.210 0.000 1.181 12 A CA 3.326 55.275 52.037 -0.147 0.000 0.627 12 A CB -0.937 17.970 19.000 -0.156 0.000 0.818 12 A HN 0.118 8.214 8.150 -0.090 0.000 0.445 13 T N 1.869 116.233 114.554 -0.317 0.000 2.674 13 T HA -0.436 3.735 4.350 -0.299 0.000 0.265 13 T C 1.829 176.440 174.700 -0.149 0.000 1.039 13 T CA 4.746 66.670 62.100 -0.293 0.000 1.150 13 T CB -0.186 68.451 68.868 -0.384 0.000 0.864 13 T HN -0.339 7.688 8.240 -0.356 0.000 0.427 14 V N 1.597 121.449 119.914 -0.104 0.000 2.343 14 V HA -0.431 3.660 4.120 -0.048 0.000 0.247 14 V C 1.458 177.529 176.094 -0.038 0.000 1.051 14 V CA 3.753 66.019 62.300 -0.055 0.000 1.036 14 V CB -0.073 31.728 31.823 -0.037 0.000 0.654 14 V HN -0.323 7.797 8.190 -0.117 0.000 0.451 15 V N -3.133 116.755 119.914 -0.042 0.000 2.343 15 V HA -0.377 3.735 4.120 -0.012 0.000 0.247 15 V C 1.580 177.664 176.094 -0.015 0.000 1.051 15 V CA 3.787 66.072 62.300 -0.025 0.000 1.036 15 V CB -0.726 31.083 31.823 -0.024 0.000 0.654 15 V HN -0.577 7.578 8.190 -0.058 0.000 0.451 16 G N 0.186 108.965 108.800 -0.036 0.000 2.446 16 G HA2 -0.368 3.597 3.960 0.008 0.000 0.217 16 G HA3 -0.368 3.559 3.960 -0.054 0.000 0.217 16 G C 1.192 176.106 174.900 0.023 0.000 1.168 16 G CA 2.204 47.294 45.100 -0.018 0.000 0.771 16 G HN -0.386 7.864 8.290 -0.067 0.000 0.551 17 V N 3.347 123.256 119.914 -0.009 0.000 2.295 17 V HA -0.545 3.607 4.120 0.053 0.000 0.246 17 V C 1.413 177.560 176.094 0.087 0.000 1.049 17 V CA 3.670 65.989 62.300 0.032 0.000 1.024 17 V CB -0.063 31.750 31.823 -0.018 0.000 0.648 17 V HN -0.041 8.121 8.190 -0.048 0.000 0.447 18 L N -0.396 120.854 121.223 0.045 0.000 2.012 18 L HA -0.364 4.002 4.340 0.043 0.000 0.210 18 L C 1.739 178.639 176.870 0.048 0.000 1.073 18 L CA 3.399 58.264 54.840 0.041 0.000 0.748 18 L CB -0.292 41.776 42.059 0.016 0.000 0.891 18 L HN -0.420 7.821 8.230 0.018 0.000 0.431 19 L N -2.370 118.884 121.223 0.051 0.000 2.042 19 L HA -0.499 3.855 4.340 0.023 0.000 0.210 19 L C 2.147 179.062 176.870 0.076 0.000 1.076 19 L CA 3.220 58.090 54.840 0.050 0.000 0.749 19 L CB -0.524 41.562 42.059 0.044 0.000 0.893 19 L HN -0.110 8.147 8.230 0.044 0.000 0.432 20 F N 0.343 120.282 119.950 -0.019 0.000 2.075 20 F HA -0.430 4.089 4.527 -0.013 0.000 0.297 20 F C 1.493 177.286 175.800 -0.012 0.000 1.113 20 F CA 4.121 62.112 58.000 -0.015 0.000 1.218 20 F CB 0.325 39.315 39.000 -0.017 0.000 0.984 20 F HN -0.266 8.176 8.300 0.237 0.000 0.472 21 L N -2.272 119.024 121.223 0.122 0.000 2.083 21 L HA -0.299 4.031 4.340 -0.015 0.000 0.209 21 L C 1.638 178.483 176.870 -0.042 0.000 1.083 21 L CA 3.636 58.493 54.840 0.027 0.000 0.752 21 L CB -0.768 41.340 42.059 0.081 0.000 0.899 21 L HN 0.043 8.401 8.230 0.214 0.000 0.433 22 I N -0.638 119.914 120.570 -0.029 0.000 2.141 22 I HA -0.503 3.646 4.170 -0.036 0.000 0.236 22 I C 1.883 177.957 176.117 -0.073 0.000 1.071 22 I CA 4.303 65.579 61.300 -0.040 0.000 1.345 22 I CB -0.085 37.903 38.000 -0.019 0.000 1.066 22 I HN -0.539 7.671 8.210 0.000 0.000 0.406 23 L N -3.147 118.025 121.223 -0.085 0.000 2.095 23 L HA -0.229 4.066 4.340 -0.075 0.000 0.204 23 L C 1.868 178.640 176.870 -0.163 0.000 1.080 23 L CA 2.952 57.734 54.840 -0.097 0.000 0.759 23 L CB -0.022 41.999 42.059 -0.064 0.000 0.914 23 L HN -0.276 7.914 8.230 -0.066 0.000 0.439 24 V N -2.427 117.308 119.914 -0.297 0.000 2.331 24 V HA -0.440 3.514 4.120 -0.276 0.000 0.242 24 V C 1.720 177.599 176.094 -0.357 0.000 1.034 24 V CA 3.795 65.840 62.300 -0.424 0.000 1.027 24 V CB 0.401 31.720 31.823 -0.840 0.000 0.667 24 V HN -0.758 7.243 8.190 -0.315 0.000 0.457 25 V N -0.431 119.261 119.914 -0.370 0.000 2.255 25 V HA -0.487 3.521 4.120 -0.186 0.000 0.243 25 V C 1.715 177.740 176.094 -0.115 0.000 1.038 25 V CA 4.882 67.061 62.300 -0.202 0.000 1.008 25 V CB -0.159 31.585 31.823 -0.132 0.000 0.645 25 V HN -0.264 7.644 8.190 -0.471 0.000 0.449 26 V N -0.707 119.151 119.914 -0.094 0.000 2.231 26 V HA -0.363 3.728 4.120 -0.048 0.000 0.240 26 V C 0.627 176.685 176.094 -0.060 0.000 1.039 26 V CA 4.554 66.818 62.300 -0.060 0.000 0.998 26 V CB 0.544 32.341 31.823 -0.043 0.000 0.639 26 V HN -0.437 7.689 8.190 -0.107 0.000 0.451 27 V N -6.364 113.511 119.914 -0.065 0.000 2.346 27 V HA -0.136 3.957 4.120 -0.045 0.000 0.320 27 V C -0.797 175.257 176.094 -0.067 0.000 1.663 27 V CA -0.204 62.063 62.300 -0.056 0.000 1.667 27 V CB -1.970 29.827 31.823 -0.044 0.000 1.465 27 V HN -0.532 7.614 8.190 -0.073 0.000 0.524 28 G N 2.439 111.197 108.800 -0.072 0.000 4.103 28 G HA2 0.065 3.989 3.960 -0.060 0.000 0.123 28 G HA3 0.065 4.085 3.960 -0.101 -0.121 0.123 28 G C -0.406 174.455 174.900 -0.064 0.000 1.189 28 G CA 1.096 46.151 45.100 -0.075 0.000 1.111 28 G HN -0.442 7.705 8.290 -0.069 0.102 0.399 29 I N 3.859 124.383 120.570 -0.076 0.000 2.163 29 I HA -0.227 3.918 4.170 -0.041 0.000 0.240 29 I C 1.355 177.449 176.117 -0.039 0.000 1.081 29 I CA 3.408 64.676 61.300 -0.053 0.000 1.353 29 I CB 0.362 38.329 38.000 -0.055 0.000 1.054 29 I HN -0.121 8.024 8.210 -0.108 0.000 0.407 30 L N -0.265 120.934 121.223 -0.041 0.000 2.056 30 L HA -0.278 4.048 4.340 -0.023 0.000 0.207 30 L C 2.005 178.860 176.870 -0.026 0.000 1.078 30 L CA 3.586 58.409 54.840 -0.029 0.000 0.749 30 L CB -0.159 41.883 42.059 -0.029 0.000 0.901 30 L HN 0.177 8.374 8.230 -0.055 0.000 0.433 31 I N -3.017 117.535 120.570 -0.030 0.000 2.264 31 I HA -0.410 3.747 4.170 -0.021 0.000 0.248 31 I C 1.707 177.811 176.117 -0.021 0.000 1.111 31 I CA 2.435 63.720 61.300 -0.025 0.000 1.382 31 I CB -1.310 36.674 38.000 -0.027 0.000 1.060 31 I HN -0.410 7.777 8.210 -0.038 0.000 0.418 32 K N -1.507 118.879 120.400 -0.023 0.000 2.063 32 K HA -0.253 4.057 4.320 -0.016 0.000 0.208 32 K C 1.711 178.302 176.600 -0.014 0.000 1.048 32 K CA 1.928 58.204 56.287 -0.018 0.000 0.928 32 K CB -0.063 32.425 32.500 -0.020 0.000 0.713 32 K HN -0.635 7.597 8.250 -0.029 0.000 0.442 33 R N -1.467 119.024 120.500 -0.015 0.000 2.083 33 R HA -0.276 4.059 4.340 -0.009 0.000 0.237 33 R C 2.640 178.934 176.300 -0.010 0.000 1.137 33 R CA 2.706 58.799 56.100 -0.011 0.000 0.951 33 R CB 0.198 30.491 30.300 -0.011 0.000 0.851 33 R HN -0.343 7.916 8.270 -0.018 0.000 0.434 34 R N -0.553 119.940 120.500 -0.012 0.000 4.164 34 R HA -0.044 4.291 4.340 -0.008 0.000 0.195 34 R C -0.998 175.296 176.300 -0.010 0.000 1.712 34 R CA 0.017 56.111 56.100 -0.010 0.000 1.457 34 R CB -1.756 28.537 30.300 -0.011 0.000 1.387 34 R HN -0.229 8.033 8.270 -0.014 0.000 0.785 35 R N 0.000 120.495 120.500 -0.008 0.000 0.000 35 R HA 0.000 4.335 4.340 -0.008 0.000 0.000 35 R CA 0.000 56.095 56.100 -0.008 0.000 0.000 35 R CB 0.000 30.295 30.300 -0.008 0.000 0.000 35 R HN 0.000 8.188 8.270 -0.008 0.077 0.000