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 1t4u_1_L DATA FIRST_RESID 7 DATA SEQUENCE ADCGLRPLFE KKSLEDKTER ELLESY 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.589 177.584 0.009 0.000 1.274 7 A CA 0.000 52.041 52.037 0.007 0.000 0.836 7 A CB 0.000 19.003 19.000 0.006 0.000 0.831 8 D N 1.186 121.592 120.400 0.010 0.000 2.349 8 D HA 0.109 nan 4.640 nan 0.000 0.214 8 D C -0.317 175.993 176.300 0.016 0.000 1.063 8 D CA -1.014 52.994 54.000 0.013 0.000 0.847 8 D CB 0.298 41.106 40.800 0.013 0.000 0.933 8 D HN 0.395 8.771 8.370 0.010 0.000 0.513 9 C N -2.179 117.129 119.300 0.014 0.000 2.563 9 C HA -0.053 nan 4.460 nan 0.000 0.411 9 C C 1.315 176.315 174.990 0.018 0.000 1.386 9 C CA -0.085 58.942 59.018 0.015 0.000 1.703 9 C CB -0.246 27.500 27.740 0.011 0.000 2.596 9 C HN -0.067 8.077 8.230 0.011 0.094 0.605 10 G N 4.667 113.480 108.800 0.022 0.000 2.184 10 G HA2 -0.339 nan 3.960 nan 0.000 0.264 10 G HA3 -0.339 nan 3.960 nan 0.000 0.264 10 G C -1.348 173.572 174.900 0.034 0.000 0.975 10 G CA 0.179 45.294 45.100 0.025 0.000 0.642 10 G HN 0.369 8.672 8.290 0.022 0.000 0.536 11 L N 0.752 121.997 121.223 0.037 0.000 2.277 11 L HA 0.077 nan 4.340 nan 0.000 0.284 11 L C -0.939 175.968 176.870 0.062 0.000 1.028 11 L CA -1.203 53.666 54.840 0.048 0.000 0.835 11 L CB -0.002 42.079 42.059 0.038 0.000 1.215 11 L HN -0.732 7.432 8.230 0.031 0.085 0.425 12 R N 4.475 125.031 120.500 0.094 0.000 2.370 12 R HA 0.028 nan 4.340 nan 0.000 0.309 12 R C -0.766 175.595 176.300 0.101 0.000 1.059 12 R CA -1.181 54.995 56.100 0.128 0.000 0.981 12 R CB -0.977 29.465 30.300 0.237 0.000 0.972 12 R HN -0.200 8.406 8.270 0.102 -0.275 0.437 13 P HA -0.278 nan 4.420 nan 0.000 0.218 13 P C -0.803 176.479 177.300 -0.031 0.000 1.154 13 P CA 2.709 65.818 63.100 0.015 0.000 0.872 13 P CB -0.238 31.467 31.700 0.008 0.000 0.790 14 L N -7.791 113.392 121.223 -0.067 0.000 2.628 14 L HA 0.076 nan 4.340 nan 0.000 0.229 14 L C -0.088 176.399 176.870 -0.638 0.000 1.137 14 L CA 0.061 54.718 54.840 -0.305 0.000 0.909 14 L CB -0.211 41.634 42.059 -0.357 0.000 1.137 14 L HN -0.374 7.844 8.230 0.024 0.027 0.470 15 F N -2.496 117.457 119.950 0.004 0.000 1.948 15 F HA 0.086 nan 4.527 nan 0.000 0.221 15 F C 1.630 177.433 175.800 0.005 0.000 1.234 15 F CA 1.777 59.779 58.000 0.004 0.000 1.301 15 F CB 0.584 39.586 39.000 0.005 0.000 1.848 15 F HN -0.166 8.000 8.300 0.070 0.176 0.260 16 E N 1.141 121.475 120.200 0.223 0.000 2.097 16 E HA -0.308 nan 4.350 nan 0.000 0.196 16 E C 2.378 179.019 176.600 0.068 0.000 1.000 16 E CA 3.944 60.416 56.400 0.119 0.000 0.804 16 E CB -0.717 29.040 29.700 0.096 0.000 0.740 16 E HN 0.266 8.802 8.360 0.292 0.000 0.454 17 K N -1.559 118.874 120.400 0.054 0.000 2.147 17 K HA -0.166 nan 4.320 nan 0.000 0.205 17 K C 1.578 178.182 176.600 0.005 0.000 1.049 17 K CA 2.040 58.342 56.287 0.023 0.000 0.936 17 K CB -0.321 32.188 32.500 0.014 0.000 0.722 17 K HN -0.522 7.761 8.250 0.071 0.009 0.446 18 K N -4.228 116.167 120.400 -0.008 0.000 2.374 18 K HA 0.072 nan 4.320 nan 0.000 0.196 18 K C -0.772 175.826 176.600 -0.003 0.000 1.023 18 K CA -0.705 55.568 56.287 -0.025 0.000 1.103 18 K CB 0.400 32.857 32.500 -0.072 0.000 0.848 18 K HN -0.503 7.620 8.250 -0.005 0.124 0.528 19 S N -0.800 114.915 115.700 0.024 0.000 3.698 19 S HA -0.318 nan 4.470 nan 0.000 0.338 19 S C -0.665 173.966 174.600 0.052 0.000 1.089 19 S CA 0.902 59.126 58.200 0.040 0.000 0.991 19 S CB -1.011 62.203 63.200 0.024 0.000 0.909 19 S HN -0.186 7.937 8.310 0.034 0.207 0.485 20 L N -0.864 120.405 121.223 0.076 0.000 2.317 20 L HA 0.176 nan 4.340 nan 0.000 0.281 20 L C -0.826 176.247 176.870 0.339 0.000 1.024 20 L CA -0.997 53.922 54.840 0.132 0.000 0.810 20 L CB 1.424 43.477 42.059 -0.010 0.000 1.240 20 L HN -0.134 7.998 8.230 0.067 0.138 0.427 21 E N 1.005 121.366 120.200 0.267 0.000 2.231 21 E HA 0.080 nan 4.350 nan 0.000 0.277 21 E C -1.070 175.652 176.600 0.202 0.000 0.999 21 E CA -0.831 55.684 56.400 0.191 0.000 0.827 21 E CB 1.738 31.483 29.700 0.075 0.000 1.101 21 E HN 0.147 8.617 8.360 0.182 0.000 0.393 22 D N 4.980 125.277 120.400 -0.171 0.000 2.398 22 D HA 0.066 nan 4.640 nan 0.000 0.247 22 D C 0.899 177.141 176.300 -0.097 0.000 1.227 22 D CA -0.839 52.999 54.000 -0.271 0.000 0.980 22 D CB 0.709 41.073 40.800 -0.727 0.000 1.106 22 D HN -0.086 8.412 8.370 -0.307 -0.313 0.493 23 K N -2.087 118.275 120.400 -0.064 0.000 2.283 23 K HA -0.157 nan 4.320 nan 0.000 0.202 23 K C 0.905 177.476 176.600 -0.048 0.000 1.048 23 K CA 2.605 58.876 56.287 -0.028 0.000 0.948 23 K CB 0.172 32.666 32.500 -0.010 0.000 0.742 23 K HN 0.407 8.608 8.250 -0.082 0.000 0.458 24 T N -6.395 108.112 114.554 -0.078 0.000 3.043 24 T HA 0.389 nan 4.350 nan 0.000 0.272 24 T C 1.099 175.744 174.700 -0.092 0.000 0.990 24 T CA -0.331 61.724 62.100 -0.074 0.000 0.897 24 T CB -0.013 68.815 68.868 -0.066 0.000 1.111 24 T HN -0.190 8.198 8.240 -0.107 -0.211 0.529 25 E N 1.897 122.032 120.200 -0.108 0.000 2.338 25 E HA -0.361 nan 4.350 nan 0.000 0.197 25 E C 1.264 177.797 176.600 -0.112 0.000 1.007 25 E CA 2.753 59.086 56.400 -0.111 0.000 0.849 25 E CB -0.915 28.716 29.700 -0.116 0.000 0.774 25 E HN -0.011 8.420 8.360 -0.117 -0.141 0.506 26 R N -0.430 120.013 120.500 -0.094 0.000 2.115 26 R HA -0.279 nan 4.340 nan 0.000 0.226 26 R C 1.767 177.989 176.300 -0.129 0.000 1.100 26 R CA 2.365 58.407 56.100 -0.096 0.000 0.980 26 R CB -0.457 29.805 30.300 -0.063 0.000 0.875 26 R HN 0.168 8.348 8.270 -0.080 0.042 0.445 27 E N -0.013 120.116 120.200 -0.119 0.000 2.110 27 E HA -0.300 nan 4.350 nan 0.000 0.193 27 E C 2.281 178.761 176.600 -0.202 0.000 0.988 27 E CA 2.944 59.268 56.400 -0.126 0.000 0.804 27 E CB -0.431 29.215 29.700 -0.090 0.000 0.745 27 E HN -0.529 7.663 8.360 -0.099 0.108 0.458 28 L N -1.670 119.407 121.223 -0.243 0.000 1.994 28 L HA -0.258 nan 4.340 nan 0.000 0.208 28 L C 2.944 179.260 176.870 -0.922 0.000 1.071 28 L CA 2.843 57.428 54.840 -0.424 0.000 0.745 28 L CB -0.480 41.425 42.059 -0.257 0.000 0.892 28 L HN -0.705 7.416 8.230 -0.182 0.000 0.431 29 L N -2.468 118.375 121.223 -0.633 0.000 2.156 29 L HA -0.320 nan 4.340 nan 0.000 0.208 29 L C 2.614 179.247 176.870 -0.395 0.000 1.095 29 L CA 2.981 57.464 54.840 -0.596 0.000 0.770 29 L CB -0.385 41.555 42.059 -0.198 0.000 0.914 29 L HN -0.411 7.596 8.230 -0.370 0.000 0.439 30 E N -0.763 119.268 120.200 -0.281 0.000 2.347 30 E HA -0.236 nan 4.350 nan 0.000 0.196 30 E C 0.939 177.452 176.600 -0.145 0.000 1.008 30 E CA 2.412 58.718 56.400 -0.156 0.000 0.852 30 E CB -0.169 29.465 29.700 -0.110 0.000 0.783 30 E HN 0.179 8.358 8.360 -0.275 0.017 0.505 31 S N -2.449 113.100 115.700 -0.251 0.000 2.548 31 S HA -0.050 nan 4.470 nan 0.000 0.215 31 S C -0.264 174.370 174.600 0.058 0.000 0.976 31 S CA 1.006 59.137 58.200 -0.116 0.000 0.908 31 S CB 0.520 63.653 63.200 -0.112 0.000 0.781 31 S HN -0.577 7.302 8.310 -0.427 0.175 0.519 32 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 32 Y HA 0.000 nan 4.550 nan 0.000 0.201 32 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 32 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 32 Y HN 0.000 7.970 8.280 -0.229 0.173 0.758