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 3b8e_1_H DATA FIRST_RESID 23 DATA SEQUENCE YETVRNGGLI FAALAFIVGL IIILSKRLR 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 23 Y HA 0.000 nan 4.550 nan 0.000 0.201 23 Y C 0.000 175.912 175.900 0.020 0.000 1.272 23 Y CA 0.000 58.112 58.100 0.021 0.000 1.940 23 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 24 E N 0.141 120.436 120.200 0.159 0.000 2.057 24 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 24 E C 1.413 178.047 176.600 0.057 0.000 0.969 24 E CA 1.668 58.121 56.400 0.090 0.000 0.812 24 E CB 0.071 29.814 29.700 0.072 0.000 0.777 24 E HN 0.267 nan 8.360 nan 0.000 0.455 25 T N 1.038 115.630 114.554 0.062 0.000 3.098 25 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 25 T C 1.700 176.435 174.700 0.057 0.000 1.145 25 T CA 1.116 63.249 62.100 0.055 0.000 1.092 25 T CB -0.020 68.890 68.868 0.069 0.000 0.908 25 T HN 0.139 nan 8.240 nan 0.000 0.526 26 V N -2.194 117.747 119.914 0.046 0.000 3.635 26 V HA 0.349 4.469 4.120 -0.000 0.000 0.266 26 V C 2.177 178.262 176.094 -0.015 0.000 1.316 26 V CA -0.197 62.122 62.300 0.033 0.000 1.060 26 V CB -0.240 31.586 31.823 0.006 0.000 0.820 26 V HN 0.036 nan 8.190 nan 0.000 0.447 27 R N 2.361 122.852 120.500 -0.015 0.000 2.226 27 R HA -0.054 4.286 4.340 -0.000 0.000 0.246 27 R C 0.219 176.500 176.300 -0.032 0.000 1.161 27 R CA 1.287 57.375 56.100 -0.020 0.000 0.997 27 R CB -0.527 29.778 30.300 0.009 0.000 0.870 27 R HN 0.649 nan 8.270 nan 0.000 0.465 28 N N -0.435 118.238 118.700 -0.046 0.000 2.735 28 N HA 0.136 4.876 4.740 -0.000 0.000 0.312 28 N C 0.483 175.896 175.510 -0.161 0.000 1.843 28 N CA 0.134 53.133 53.050 -0.086 0.000 0.945 28 N CB 1.343 39.778 38.487 -0.087 0.000 1.299 28 N HN 0.137 nan 8.380 nan 0.000 0.489 29 G N 0.436 109.172 108.800 -0.107 0.000 2.680 29 G HA2 0.035 3.995 3.960 -0.000 0.000 0.224 29 G HA3 0.035 3.995 3.960 -0.000 0.000 0.224 29 G C 1.290 176.128 174.900 -0.104 0.000 1.454 29 G CA 0.440 45.474 45.100 -0.110 0.000 0.900 29 G HN 0.327 nan 8.290 nan 0.000 0.570 30 G N 0.263 109.076 108.800 0.022 0.000 2.615 30 G HA2 0.017 3.977 3.960 -0.000 0.000 0.213 30 G HA3 0.017 3.977 3.960 -0.000 0.000 0.213 30 G C 1.172 176.066 174.900 -0.011 0.000 1.135 30 G CA 0.442 45.560 45.100 0.031 0.000 0.772 30 G HN 0.285 nan 8.290 nan 0.000 0.542 31 L N 0.042 121.232 121.223 -0.056 0.000 2.611 31 L HA 0.371 4.711 4.340 -0.000 0.000 0.229 31 L C 1.484 178.297 176.870 -0.095 0.000 1.137 31 L CA 0.367 55.182 54.840 -0.041 0.000 0.901 31 L CB 0.225 42.260 42.059 -0.041 0.000 1.098 31 L HN 0.144 nan 8.230 nan 0.000 0.456 32 I N -3.296 117.165 120.570 -0.182 0.000 4.505 32 I HA 0.054 4.224 4.170 -0.000 0.000 0.294 32 I C 1.395 177.403 176.117 -0.182 0.000 1.144 32 I CA 0.494 61.637 61.300 -0.261 0.000 1.325 32 I CB -0.363 37.331 38.000 -0.509 0.000 1.663 32 I HN -0.048 nan 8.210 nan 0.000 0.454 33 F N 2.184 122.126 119.950 -0.012 0.000 2.558 33 F HA 0.229 4.756 4.527 -0.000 0.000 0.298 33 F C 2.034 177.814 175.800 -0.034 0.000 1.119 33 F CA 0.992 58.980 58.000 -0.021 0.000 1.451 33 F CB -0.464 38.522 39.000 -0.023 0.000 1.091 33 F HN 0.084 nan 8.300 nan 0.000 0.563 34 A N -1.068 121.814 122.820 0.104 0.000 2.585 34 A HA 0.685 5.005 4.320 -0.000 0.000 0.266 34 A C 1.662 179.214 177.584 -0.054 0.000 1.178 34 A CA 0.462 52.503 52.037 0.008 0.000 0.966 34 A CB -0.578 18.416 19.000 -0.010 0.000 1.170 34 A HN 0.083 nan 8.150 nan 0.000 0.558 35 A N -0.458 122.359 122.820 -0.005 0.000 2.275 35 A HA 0.414 4.734 4.320 -0.000 0.000 0.212 35 A C 1.177 178.792 177.584 0.051 0.000 1.201 35 A CA 0.349 52.410 52.037 0.041 0.000 0.843 35 A CB -0.319 18.709 19.000 0.047 0.000 0.873 35 A HN 0.384 nan 8.150 nan 0.000 0.492 36 L N -0.793 120.440 121.223 0.017 0.000 2.728 36 L HA 0.236 4.576 4.340 -0.000 0.000 0.235 36 L C 1.820 178.691 176.870 0.001 0.000 1.197 36 L CA 0.386 55.241 54.840 0.025 0.000 0.992 36 L CB 0.225 42.302 42.059 0.030 0.000 1.263 36 L HN 0.427 nan 8.230 nan 0.000 0.484 37 A N -0.948 121.841 122.820 -0.051 0.000 1.999 37 A HA 0.094 4.414 4.320 -0.000 0.000 0.200 37 A C 1.571 179.123 177.584 -0.054 0.000 1.363 37 A CA 0.071 52.048 52.037 -0.099 0.000 0.844 37 A CB -0.227 18.648 19.000 -0.209 0.000 0.954 37 A HN 0.222 nan 8.150 nan 0.000 0.481 38 F N 0.950 120.903 119.950 0.005 0.000 2.307 38 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 38 F C 1.745 177.546 175.800 0.001 0.000 1.076 38 F CA 0.784 58.785 58.000 0.002 0.000 1.383 38 F CB -0.057 38.943 39.000 -0.001 0.000 1.055 38 F HN 0.160 nan 8.300 nan 0.000 0.526 39 I N -0.287 120.386 120.570 0.172 0.000 3.728 39 I HA 0.003 4.173 4.170 -0.000 0.000 0.307 39 I C 1.694 177.848 176.117 0.061 0.000 1.276 39 I CA 0.725 62.086 61.300 0.100 0.000 1.285 39 I CB -1.138 36.908 38.000 0.077 0.000 1.038 39 I HN 0.062 nan 8.210 nan 0.000 0.445 40 V N -2.424 117.518 119.914 0.047 0.000 3.271 40 V HA 0.601 4.721 4.120 -0.000 0.000 0.327 40 V C 1.180 177.292 176.094 0.029 0.000 1.389 40 V CA 0.597 62.913 62.300 0.026 0.000 1.156 40 V CB -0.158 31.669 31.823 0.008 0.000 1.103 40 V HN 0.229 nan 8.190 nan 0.000 0.453 41 G N 0.097 108.928 108.800 0.052 0.000 2.849 41 G HA2 0.196 4.156 3.960 -0.000 0.000 0.202 41 G HA3 0.196 4.156 3.960 -0.000 0.000 0.202 41 G C 0.939 175.875 174.900 0.059 0.000 1.138 41 G CA 0.143 45.276 45.100 0.056 0.000 0.692 41 G HN 0.343 nan 8.290 nan 0.000 0.786 42 L N 1.248 122.517 121.223 0.077 0.000 2.622 42 L HA 0.237 4.577 4.340 -0.000 0.000 0.233 42 L C 1.237 178.130 176.870 0.038 0.000 1.156 42 L CA 0.303 55.176 54.840 0.055 0.000 0.866 42 L CB 0.113 42.205 42.059 0.055 0.000 0.980 42 L HN 0.169 nan 8.230 nan 0.000 0.448 43 I N -0.607 119.987 120.570 0.039 0.000 4.050 43 I HA 0.144 4.314 4.170 -0.000 0.000 0.327 43 I C 1.019 177.150 176.117 0.023 0.000 1.473 43 I CA 0.689 62.006 61.300 0.028 0.000 1.124 43 I CB 0.758 38.775 38.000 0.029 0.000 1.129 43 I HN 0.141 nan 8.210 nan 0.000 0.428 44 I N -0.665 119.920 120.570 0.025 0.000 4.263 44 I HA 0.149 4.319 4.170 -0.000 0.000 0.335 44 I C 1.432 177.560 176.117 0.019 0.000 1.389 44 I CA 0.178 61.490 61.300 0.019 0.000 1.156 44 I CB 1.304 39.315 38.000 0.017 0.000 1.510 44 I HN -0.083 nan 8.210 nan 0.000 0.566 45 I N 0.544 121.127 120.570 0.022 0.000 3.445 45 I HA 0.095 4.265 4.170 -0.000 0.000 0.288 45 I C 1.422 177.548 176.117 0.015 0.000 1.198 45 I CA 1.051 62.363 61.300 0.020 0.000 1.417 45 I CB 0.493 38.508 38.000 0.025 0.000 1.205 45 I HN 0.168 nan 8.210 nan 0.000 0.448 46 L N 0.057 121.289 121.223 0.015 0.000 2.783 46 L HA 0.193 4.533 4.340 -0.000 0.000 0.236 46 L C 1.207 178.083 176.870 0.011 0.000 1.225 46 L CA 0.537 55.383 54.840 0.012 0.000 1.026 46 L CB -0.040 42.026 42.059 0.011 0.000 1.314 46 L HN -0.056 nan 8.230 nan 0.000 0.489 47 S N -1.651 114.055 115.700 0.011 0.000 2.728 47 S HA 0.156 4.626 4.470 -0.000 0.000 0.257 47 S C 1.302 175.907 174.600 0.008 0.000 1.060 47 S CA -0.309 57.896 58.200 0.010 0.000 1.126 47 S CB 0.379 63.586 63.200 0.011 0.000 1.099 47 S HN 0.134 nan 8.310 nan 0.000 0.617 48 K N 1.499 121.904 120.400 0.008 0.000 2.437 48 K HA 0.329 4.649 4.320 -0.000 0.000 0.198 48 K C 0.819 177.423 176.600 0.006 0.000 1.024 48 K CA 0.098 56.389 56.287 0.007 0.000 1.148 48 K CB 0.114 32.618 32.500 0.007 0.000 0.860 48 K HN 0.267 nan 8.250 nan 0.000 0.515 49 R N -0.445 120.058 120.500 0.006 0.000 2.544 49 R HA 0.327 4.667 4.340 -0.000 0.000 0.303 49 R C 1.050 177.352 176.300 0.005 0.000 0.939 49 R CA -0.033 56.070 56.100 0.005 0.000 1.102 49 R CB 0.611 30.914 30.300 0.005 0.000 1.440 49 R HN -0.043 nan 8.270 nan 0.000 0.532 50 L N 0.425 121.652 121.223 0.005 0.000 2.808 50 L HA 0.322 4.662 4.340 -0.000 0.000 0.246 50 L C 0.888 177.761 176.870 0.004 0.000 1.153 50 L CA -0.224 54.619 54.840 0.005 0.000 0.956 50 L CB 0.174 42.236 42.059 0.005 0.000 1.270 50 L HN 0.018 nan 8.230 nan 0.000 0.528 51 R N 0.000 120.503 120.500 0.004 0.000 0.000 51 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 51 R CA 0.000 56.102 56.100 0.004 0.000 0.000 51 R CB 0.000 30.302 30.300 0.004 0.000 0.000 51 R HN 0.000 nan 8.270 nan 0.000 0.000