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_D 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 3.960 3.960 0.000 0.000 0.244 105 G C 0.000 174.898 174.900 -0.003 0.000 0.946 105 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 106 S N -0.987 114.711 115.700 -0.003 0.000 2.499 106 S HA 0.198 4.668 4.470 0.000 0.000 0.225 106 S C 2.168 176.767 174.600 -0.003 0.000 1.050 106 S CA 1.666 59.865 58.200 -0.003 0.000 0.928 106 S CB -0.423 62.775 63.200 -0.002 0.000 0.803 106 S HN 1.344 nan 8.310 nan 0.000 0.506 107 G N 0.453 109.252 108.800 -0.003 0.000 2.559 107 G HA2 -0.058 3.902 3.960 0.000 0.000 0.216 107 G HA3 -0.058 3.902 3.960 0.000 0.000 0.216 107 G C 1.260 176.158 174.900 -0.003 0.000 1.126 107 G CA 1.222 46.320 45.100 -0.003 0.000 0.778 107 G HN 0.519 nan 8.290 nan 0.000 0.543 108 T N 0.883 115.435 114.554 -0.004 0.000 2.942 108 T HA 0.025 4.375 4.350 0.000 0.000 0.265 108 T C 2.518 177.215 174.700 -0.005 0.000 1.062 108 T CA 0.690 62.788 62.100 -0.004 0.000 1.139 108 T CB -0.133 68.732 68.868 -0.005 0.000 0.883 108 T HN 0.221 nan 8.240 nan 0.000 0.468 109 M N 0.777 120.374 119.600 -0.005 0.000 2.077 109 M HA -0.082 4.399 4.480 0.000 0.000 0.261 109 M C 2.326 178.624 176.300 -0.005 0.000 1.070 109 M CA 1.680 56.977 55.300 -0.005 0.000 1.125 109 M CB -0.442 32.155 32.600 -0.004 0.000 1.339 109 M HN 0.281 nan 8.290 nan 0.000 0.409 110 E N 0.385 120.583 120.200 -0.004 0.000 2.058 110 E HA -0.213 4.138 4.350 0.000 0.000 0.194 110 E C 1.750 178.347 176.600 -0.004 0.000 0.997 110 E CA 1.238 57.636 56.400 -0.003 0.000 0.801 110 E CB -0.460 29.238 29.700 -0.002 0.000 0.746 110 E HN 0.539 nan 8.360 nan 0.000 0.450 111 N N 0.569 119.267 118.700 -0.004 0.000 2.166 111 N HA -0.173 4.567 4.740 0.000 0.000 0.186 111 N C 1.935 177.441 175.510 -0.006 0.000 1.019 111 N CA 0.645 53.692 53.050 -0.005 0.000 0.856 111 N CB 0.057 38.542 38.487 -0.004 0.000 0.993 111 N HN 0.065 nan 8.380 nan 0.000 0.426 112 L N 0.862 122.080 121.223 -0.007 0.000 2.131 112 L HA 0.051 4.392 4.340 0.000 0.000 0.206 112 L C 2.234 179.097 176.870 -0.011 0.000 1.087 112 L CA 1.367 56.201 54.840 -0.010 0.000 0.767 112 L CB -0.584 41.468 42.059 -0.011 0.000 0.917 112 L HN -0.011 nan 8.230 nan 0.000 0.441 113 S N -0.460 115.235 115.700 -0.008 0.000 2.382 113 S HA -0.179 4.291 4.470 0.000 0.000 0.228 113 S C 2.093 176.689 174.600 -0.007 0.000 1.027 113 S CA 1.264 59.459 58.200 -0.008 0.000 0.991 113 S CB -0.367 62.830 63.200 -0.005 0.000 0.823 113 S HN 0.427 nan 8.310 nan 0.000 0.469 114 R N 0.962 121.459 120.500 -0.005 0.000 2.115 114 R HA 0.094 4.434 4.340 0.000 0.000 0.226 114 R C 2.343 178.640 176.300 -0.005 0.000 1.100 114 R CA 0.707 56.805 56.100 -0.004 0.000 0.980 114 R CB 0.008 30.307 30.300 -0.002 0.000 0.875 114 R HN 0.313 nan 8.270 nan 0.000 0.445 115 R N 0.028 120.523 120.500 -0.009 0.000 2.090 115 R HA -0.046 4.294 4.340 0.000 0.000 0.228 115 R C 2.321 178.610 176.300 -0.018 0.000 1.110 115 R CA 0.987 57.080 56.100 -0.012 0.000 0.973 115 R CB -0.224 30.068 30.300 -0.014 0.000 0.869 115 R HN 0.218 nan 8.270 nan 0.000 0.440 116 L N 0.864 122.074 121.223 -0.021 0.000 2.027 116 L HA -0.156 4.184 4.340 0.000 0.000 0.206 116 L C 2.681 179.538 176.870 -0.021 0.000 1.074 116 L CA 1.381 56.203 54.840 -0.029 0.000 0.745 116 L CB -0.412 41.631 42.059 -0.027 0.000 0.898 116 L HN 0.132 nan 8.230 nan 0.000 0.433 117 K N 0.096 120.491 120.400 -0.010 0.000 2.057 117 K HA -0.158 4.162 4.320 0.000 0.000 0.207 117 K C 1.939 178.544 176.600 0.008 0.000 1.049 117 K CA 1.510 57.797 56.287 0.000 0.000 0.931 117 K CB 0.044 32.545 32.500 0.003 0.000 0.714 117 K HN 0.094 nan 8.250 nan 0.000 0.440 118 V N 0.790 120.707 119.914 0.006 0.000 2.453 118 V HA -0.168 3.952 4.120 0.000 0.000 0.247 118 V C 2.066 178.171 176.094 0.019 0.000 1.048 118 V CA 2.087 64.395 62.300 0.014 0.000 1.049 118 V CB -0.450 31.379 31.823 0.010 0.000 0.672 118 V HN 0.425 nan 8.190 nan 0.000 0.457 119 T N 0.487 115.042 114.554 0.002 0.000 2.867 119 T HA -0.073 4.277 4.350 0.000 0.000 0.268 119 T C 1.942 176.650 174.700 0.012 0.000 1.057 119 T CA 1.415 63.512 62.100 -0.005 0.000 1.136 119 T CB -0.492 68.346 68.868 -0.050 0.000 0.874 119 T HN 0.601 nan 8.240 nan 0.000 0.466 120 G N 1.785 110.589 108.800 0.006 0.000 2.414 120 G HA2 -0.196 3.765 3.960 0.000 0.000 0.215 120 G HA3 -0.196 3.765 3.960 0.000 0.000 0.215 120 G C 1.294 176.267 174.900 0.122 0.000 1.188 120 G CA 0.747 45.873 45.100 0.044 0.000 0.783 120 G HN 0.364 nan 8.290 nan 0.000 0.537 121 D N 0.160 120.607 120.400 0.078 0.000 2.144 121 D HA -0.086 4.554 4.640 0.000 0.000 0.199 121 D C 2.378 178.730 176.300 0.086 0.000 0.984 121 D CA 0.507 54.551 54.000 0.073 0.000 0.834 121 D CB -0.266 40.559 40.800 0.043 0.000 0.955 121 D HN 0.240 nan 8.370 nan 0.000 0.465 122 L N -0.126 121.154 121.223 0.095 0.000 2.083 122 L HA -0.090 4.250 4.340 0.000 0.000 0.209 122 L C 2.005 178.961 176.870 0.142 0.000 1.083 122 L CA 1.285 56.181 54.840 0.094 0.000 0.752 122 L CB -0.615 41.495 42.059 0.084 0.000 0.899 122 L HN -0.111 nan 8.230 nan 0.000 0.433 123 F N 0.495 120.445 119.950 -0.000 0.000 2.134 123 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 123 F C 2.292 178.092 175.800 -0.000 0.000 1.097 123 F CA 1.984 59.984 58.000 -0.000 0.000 1.264 123 F CB -0.432 38.568 39.000 -0.000 0.000 1.001 123 F HN 0.326 nan 8.300 nan 0.000 0.479 124 D N 0.041 120.523 120.400 0.137 0.000 2.097 124 D HA -0.183 4.458 4.640 0.000 0.000 0.197 124 D C 2.310 178.596 176.300 -0.023 0.000 0.984 124 D CA 1.658 55.677 54.000 0.031 0.000 0.826 124 D CB -0.298 40.542 40.800 0.067 0.000 0.973 124 D HN 0.378 nan 8.370 nan 0.000 0.460 125 I N -0.063 120.509 120.570 0.003 0.000 2.286 125 I HA -0.212 3.958 4.170 0.000 0.000 0.248 125 I C 2.043 178.138 176.117 -0.036 0.000 1.115 125 I CA 0.808 62.102 61.300 -0.010 0.000 1.392 125 I CB -0.154 37.851 38.000 0.008 0.000 1.065 125 I HN 0.133 nan 8.210 nan 0.000 0.418 126 M N -0.240 119.328 119.600 -0.053 0.000 2.659 126 M HA -0.027 4.453 4.480 0.000 0.000 0.243 126 M C 1.316 177.535 176.300 -0.134 0.000 1.111 126 M CA 0.640 55.892 55.300 -0.079 0.000 1.070 126 M CB -0.136 32.425 32.600 -0.065 0.000 1.525 126 M HN 0.233 nan 8.290 nan 0.000 0.517 127 S N -1.516 114.091 115.700 -0.155 0.000 2.664 127 S HA 0.377 4.847 4.470 0.000 0.000 0.245 127 S C 0.485 175.026 174.600 -0.098 0.000 1.019 127 S CA -0.554 57.546 58.200 -0.167 0.000 0.996 127 S CB 0.186 63.237 63.200 -0.249 0.000 0.878 127 S HN 0.311 nan 8.310 nan 0.000 0.493 128 G N 0.000 108.758 108.800 -0.070 0.000 5.446 128 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925