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 2p1l_1_B DATA FIRST_RESID 105 DATA SEQUENCE GSGTMENLSR RLKVTGDLFD IMSG 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 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 105 G C 0.000 174.899 174.900 -0.002 0.000 0.946 105 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 106 S N -0.792 114.906 115.700 -0.002 0.000 2.470 106 S HA 0.150 4.619 4.470 -0.001 0.000 0.222 106 S C 2.224 176.822 174.600 -0.002 0.000 1.024 106 S CA 1.790 59.989 58.200 -0.002 0.000 0.931 106 S CB -0.555 62.644 63.200 -0.002 0.000 0.791 106 S HN 1.321 nan 8.310 nan 0.000 0.513 107 G N 0.549 109.348 108.800 -0.002 0.000 2.509 107 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.218 107 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.218 107 G C 1.300 176.199 174.900 -0.002 0.000 1.124 107 G CA 1.278 46.377 45.100 -0.002 0.000 0.776 107 G HN 0.541 nan 8.290 nan 0.000 0.547 108 T N 1.192 115.745 114.554 -0.003 0.000 2.821 108 T HA -0.050 4.299 4.350 -0.001 0.000 0.267 108 T C 2.515 177.212 174.700 -0.004 0.000 1.046 108 T CA 1.032 63.130 62.100 -0.003 0.000 1.139 108 T CB -0.161 68.705 68.868 -0.004 0.000 0.871 108 T HN 0.224 nan 8.240 nan 0.000 0.454 109 M N 1.080 120.678 119.600 -0.004 0.000 2.067 109 M HA -0.132 4.347 4.480 -0.001 0.000 0.260 109 M C 2.413 178.711 176.300 -0.004 0.000 1.069 109 M CA 1.763 57.061 55.300 -0.004 0.000 1.117 109 M CB -0.570 32.028 32.600 -0.004 0.000 1.334 109 M HN 0.336 nan 8.290 nan 0.000 0.407 110 E N 0.389 120.587 120.200 -0.003 0.000 2.070 110 E HA -0.238 4.112 4.350 -0.001 0.000 0.197 110 E C 1.794 178.392 176.600 -0.002 0.000 1.004 110 E CA 1.388 57.787 56.400 -0.002 0.000 0.805 110 E CB -0.623 29.076 29.700 -0.001 0.000 0.744 110 E HN 0.535 nan 8.360 nan 0.000 0.451 111 N N 0.814 119.512 118.700 -0.002 0.000 2.166 111 N HA -0.168 4.571 4.740 -0.001 0.000 0.186 111 N C 1.956 177.464 175.510 -0.004 0.000 1.019 111 N CA 0.822 53.870 53.050 -0.003 0.000 0.856 111 N CB 0.017 38.503 38.487 -0.003 0.000 0.993 111 N HN 0.101 nan 8.380 nan 0.000 0.426 112 L N 1.234 122.454 121.223 -0.005 0.000 2.027 112 L HA -0.002 4.337 4.340 -0.001 0.000 0.206 112 L C 2.338 179.203 176.870 -0.008 0.000 1.074 112 L CA 1.562 56.397 54.840 -0.008 0.000 0.745 112 L CB -1.043 41.011 42.059 -0.009 0.000 0.898 112 L HN 0.001 nan 8.230 nan 0.000 0.433 113 S N -0.271 115.425 115.700 -0.006 0.000 2.370 113 S HA -0.250 4.219 4.470 -0.001 0.000 0.226 113 S C 2.082 176.680 174.600 -0.004 0.000 1.033 113 S CA 1.633 59.830 58.200 -0.006 0.000 1.011 113 S CB -0.449 62.749 63.200 -0.004 0.000 0.852 113 S HN 0.469 nan 8.310 nan 0.000 0.457 114 R N 1.129 121.628 120.500 -0.002 0.000 2.073 114 R HA -0.021 4.319 4.340 -0.001 0.000 0.234 114 R C 2.397 178.696 176.300 -0.000 0.000 1.134 114 R CA 1.251 57.351 56.100 -0.000 0.000 0.952 114 R CB -0.108 30.192 30.300 0.001 0.000 0.850 114 R HN 0.312 nan 8.270 nan 0.000 0.433 115 R N 0.123 120.621 120.500 -0.003 0.000 2.115 115 R HA -0.077 4.262 4.340 -0.001 0.000 0.230 115 R C 2.336 178.631 176.300 -0.008 0.000 1.111 115 R CA 1.134 57.232 56.100 -0.004 0.000 0.976 115 R CB -0.231 30.065 30.300 -0.006 0.000 0.870 115 R HN 0.289 nan 8.270 nan 0.000 0.445 116 L N 0.603 121.819 121.223 -0.011 0.000 2.109 116 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 116 L C 2.629 179.493 176.870 -0.010 0.000 1.086 116 L CA 1.139 55.968 54.840 -0.019 0.000 0.760 116 L CB -0.312 41.734 42.059 -0.022 0.000 0.910 116 L HN 0.128 nan 8.230 nan 0.000 0.437 117 K N 0.136 120.535 120.400 -0.002 0.000 2.026 117 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 117 K C 2.032 178.641 176.600 0.016 0.000 1.048 117 K CA 1.378 57.669 56.287 0.007 0.000 0.929 117 K CB 0.030 32.534 32.500 0.006 0.000 0.713 117 K HN 0.047 nan 8.250 nan 0.000 0.439 118 V N 1.089 121.012 119.914 0.014 0.000 2.295 118 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 118 V C 2.181 178.296 176.094 0.034 0.000 1.049 118 V CA 2.306 64.620 62.300 0.022 0.000 1.024 118 V CB -0.633 31.200 31.823 0.017 0.000 0.648 118 V HN 0.484 nan 8.190 nan 0.000 0.447 119 T N 0.214 114.782 114.554 0.024 0.000 2.720 119 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 119 T C 1.876 176.611 174.700 0.059 0.000 1.037 119 T CA 1.587 63.705 62.100 0.030 0.000 1.144 119 T CB -0.659 68.203 68.868 -0.010 0.000 0.864 119 T HN 0.620 nan 8.240 nan 0.000 0.444 120 G N 1.436 110.257 108.800 0.035 0.000 2.414 120 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 120 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 120 G C 1.309 176.291 174.900 0.137 0.000 1.188 120 G CA 0.844 45.986 45.100 0.069 0.000 0.783 120 G HN 0.344 nan 8.290 nan 0.000 0.537 121 D N 0.073 120.523 120.400 0.083 0.000 2.116 121 D HA -0.133 4.506 4.640 -0.001 0.000 0.193 121 D C 2.354 178.703 176.300 0.082 0.000 0.998 121 D CA 0.785 54.828 54.000 0.071 0.000 0.836 121 D CB -0.363 40.463 40.800 0.043 0.000 0.951 121 D HN 0.220 nan 8.370 nan 0.000 0.449 122 L N -0.452 120.827 121.223 0.092 0.000 2.083 122 L HA -0.077 4.262 4.340 -0.001 0.000 0.209 122 L C 1.983 178.918 176.870 0.110 0.000 1.083 122 L CA 1.395 56.285 54.840 0.084 0.000 0.752 122 L CB -0.655 41.453 42.059 0.083 0.000 0.899 122 L HN -0.037 nan 8.230 nan 0.000 0.433 123 F N 0.390 120.340 119.950 -0.000 0.000 2.146 123 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 123 F C 2.255 178.055 175.800 -0.000 0.000 1.096 123 F CA 1.907 59.907 58.000 -0.000 0.000 1.275 123 F CB -0.310 38.690 39.000 -0.000 0.000 1.008 123 F HN 0.335 nan 8.300 nan 0.000 0.480 124 D N 0.122 120.601 120.400 0.132 0.000 2.084 124 D HA -0.194 4.445 4.640 -0.001 0.000 0.196 124 D C 2.267 178.550 176.300 -0.028 0.000 0.985 124 D CA 1.732 55.757 54.000 0.042 0.000 0.826 124 D CB -0.334 40.508 40.800 0.072 0.000 0.978 124 D HN 0.357 nan 8.370 nan 0.000 0.456 125 I N 0.004 120.570 120.570 -0.008 0.000 2.335 125 I HA -0.218 3.951 4.170 -0.001 0.000 0.251 125 I C 2.048 178.133 176.117 -0.054 0.000 1.129 125 I CA 0.869 62.156 61.300 -0.022 0.000 1.402 125 I CB -0.119 37.879 38.000 -0.004 0.000 1.069 125 I HN 0.166 nan 8.210 nan 0.000 0.424 126 M N -0.457 119.089 119.600 -0.089 0.000 2.691 126 M HA -0.023 4.456 4.480 -0.001 0.000 0.227 126 M C 1.396 177.595 176.300 -0.168 0.000 1.120 126 M CA 0.615 55.842 55.300 -0.121 0.000 1.034 126 M CB -0.124 32.395 32.600 -0.136 0.000 1.675 126 M HN 0.282 nan 8.290 nan 0.000 0.514 127 S N -2.347 113.255 115.700 -0.164 0.000 2.666 127 S HA 0.272 4.741 4.470 -0.001 0.000 0.239 127 S C 0.807 175.353 174.600 -0.089 0.000 1.031 127 S CA -0.344 57.762 58.200 -0.158 0.000 1.015 127 S CB 0.291 63.366 63.200 -0.208 0.000 0.981 127 S HN 0.346 nan 8.310 nan 0.000 0.547 128 G N 0.000 108.760 108.800 -0.067 0.000 5.446 128 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 128 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 128 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925