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_H 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 45.099 45.100 -0.002 0.000 0.502 106 S N 0.448 116.147 115.700 -0.002 0.000 2.505 106 S HA 0.287 4.757 4.470 0.000 0.000 0.216 106 S C 2.163 176.761 174.600 -0.003 0.000 1.018 106 S CA 1.509 59.708 58.200 -0.003 0.000 0.911 106 S CB -0.109 63.090 63.200 -0.002 0.000 0.818 106 S HN 0.852 nan 8.310 nan 0.000 0.497 107 G N 0.968 109.767 108.800 -0.002 0.000 2.471 107 G HA2 -0.090 3.870 3.960 0.000 0.000 0.219 107 G HA3 -0.090 3.870 3.960 0.000 0.000 0.219 107 G C 1.292 176.190 174.900 -0.003 0.000 1.125 107 G CA 1.368 46.467 45.100 -0.002 0.000 0.775 107 G HN 0.545 nan 8.290 nan 0.000 0.548 108 T N 1.156 115.708 114.554 -0.003 0.000 2.833 108 T HA -0.072 4.278 4.350 0.000 0.000 0.269 108 T C 2.441 177.138 174.700 -0.005 0.000 1.054 108 T CA 1.064 63.161 62.100 -0.004 0.000 1.135 108 T CB -0.145 68.720 68.868 -0.005 0.000 0.869 108 T HN 0.239 nan 8.240 nan 0.000 0.466 109 M N 0.633 120.231 119.600 -0.004 0.000 2.077 109 M HA -0.077 4.403 4.480 0.000 0.000 0.261 109 M C 2.416 178.713 176.300 -0.004 0.000 1.070 109 M CA 1.579 56.876 55.300 -0.005 0.000 1.125 109 M CB -0.339 32.259 32.600 -0.004 0.000 1.339 109 M HN 0.101 nan 8.290 nan 0.000 0.409 110 E N 0.441 120.639 120.200 -0.003 0.000 2.118 110 E HA -0.207 4.143 4.350 0.000 0.000 0.195 110 E C 1.612 178.210 176.600 -0.003 0.000 0.992 110 E CA 1.335 57.734 56.400 -0.003 0.000 0.804 110 E CB -0.336 29.363 29.700 -0.002 0.000 0.741 110 E HN 0.414 nan 8.360 nan 0.000 0.458 111 N N -0.265 118.433 118.700 -0.004 0.000 2.300 111 N HA -0.091 4.650 4.740 0.000 0.000 0.179 111 N C 1.509 177.016 175.510 -0.006 0.000 1.016 111 N CA 0.388 53.435 53.050 -0.004 0.000 0.876 111 N CB -0.003 38.481 38.487 -0.004 0.000 0.979 111 N HN 0.142 nan 8.380 nan 0.000 0.432 112 L N 0.038 121.257 121.223 -0.007 0.000 2.109 112 L HA 0.124 4.464 4.340 0.000 0.000 0.207 112 L C 1.990 178.855 176.870 -0.010 0.000 1.086 112 L CA 1.477 56.312 54.840 -0.009 0.000 0.760 112 L CB -1.043 41.010 42.059 -0.010 0.000 0.910 112 L HN 0.043 nan 8.230 nan 0.000 0.437 113 S N -0.261 115.434 115.700 -0.008 0.000 2.353 113 S HA -0.159 4.311 4.470 0.000 0.000 0.222 113 S C 2.024 176.620 174.600 -0.006 0.000 1.035 113 S CA 1.152 59.348 58.200 -0.007 0.000 1.025 113 S CB -0.298 62.899 63.200 -0.004 0.000 0.902 113 S HN 0.431 nan 8.310 nan 0.000 0.440 114 R N 1.038 121.535 120.500 -0.004 0.000 2.112 114 R HA -0.084 4.256 4.340 0.000 0.000 0.242 114 R C 2.474 178.772 176.300 -0.004 0.000 1.137 114 R CA 1.475 57.574 56.100 -0.002 0.000 0.944 114 R CB -0.566 29.733 30.300 -0.001 0.000 0.857 114 R HN 0.434 nan 8.270 nan 0.000 0.435 115 R N 0.440 120.936 120.500 -0.007 0.000 2.091 115 R HA -0.108 4.232 4.340 0.000 0.000 0.238 115 R C 2.537 178.828 176.300 -0.016 0.000 1.136 115 R CA 1.323 57.416 56.100 -0.010 0.000 0.959 115 R CB -0.508 29.785 30.300 -0.012 0.000 0.856 115 R HN 0.206 nan 8.270 nan 0.000 0.437 116 L N 0.795 122.006 121.223 -0.019 0.000 1.994 116 L HA -0.199 4.142 4.340 0.000 0.000 0.208 116 L C 2.710 179.568 176.870 -0.020 0.000 1.071 116 L CA 1.497 56.321 54.840 -0.028 0.000 0.745 116 L CB -0.498 41.545 42.059 -0.026 0.000 0.892 116 L HN 0.164 nan 8.230 nan 0.000 0.431 117 K N 0.180 120.575 120.400 -0.008 0.000 2.009 117 K HA -0.180 4.141 4.320 0.000 0.000 0.210 117 K C 1.992 178.598 176.600 0.010 0.000 1.049 117 K CA 1.759 58.047 56.287 0.002 0.000 0.929 117 K CB -0.081 32.421 32.500 0.004 0.000 0.714 117 K HN 0.068 nan 8.250 nan 0.000 0.440 118 V N 0.966 120.885 119.914 0.008 0.000 2.515 118 V HA -0.201 3.920 4.120 0.000 0.000 0.250 118 V C 2.097 178.206 176.094 0.024 0.000 1.058 118 V CA 2.198 64.507 62.300 0.016 0.000 1.064 118 V CB -0.500 31.330 31.823 0.012 0.000 0.675 118 V HN 0.482 nan 8.190 nan 0.000 0.461 119 T N 0.161 114.721 114.554 0.009 0.000 2.904 119 T HA -0.042 4.308 4.350 0.000 0.000 0.267 119 T C 1.939 176.657 174.700 0.029 0.000 1.059 119 T CA 1.276 63.381 62.100 0.007 0.000 1.137 119 T CB -0.445 68.399 68.868 -0.040 0.000 0.879 119 T HN 0.596 nan 8.240 nan 0.000 0.467 120 G N 1.818 110.627 108.800 0.016 0.000 2.421 120 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 120 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 120 G C 1.292 176.267 174.900 0.124 0.000 1.171 120 G CA 0.794 45.926 45.100 0.053 0.000 0.775 120 G HN 0.366 nan 8.290 nan 0.000 0.543 121 D N 0.229 120.677 120.400 0.080 0.000 2.117 121 D HA -0.097 4.544 4.640 0.000 0.000 0.197 121 D C 2.403 178.755 176.300 0.087 0.000 0.987 121 D CA 0.640 54.684 54.000 0.073 0.000 0.829 121 D CB -0.397 40.429 40.800 0.044 0.000 0.961 121 D HN 0.249 nan 8.370 nan 0.000 0.460 122 L N -0.038 121.243 121.223 0.096 0.000 2.083 122 L HA -0.118 4.222 4.340 0.000 0.000 0.209 122 L C 2.035 178.987 176.870 0.137 0.000 1.083 122 L CA 1.361 56.258 54.840 0.095 0.000 0.752 122 L CB -0.677 41.437 42.059 0.092 0.000 0.899 122 L HN -0.120 nan 8.230 nan 0.000 0.433 123 F N 0.526 120.476 119.950 -0.000 0.000 2.134 123 F HA -0.200 4.327 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 1.975 59.975 58.000 -0.000 0.000 1.264 123 F CB -0.441 38.559 39.000 -0.000 0.000 1.001 123 F HN 0.335 nan 8.300 nan 0.000 0.479 124 D N -0.077 120.391 120.400 0.114 0.000 2.097 124 D HA -0.166 4.474 4.640 0.000 0.000 0.197 124 D C 2.317 178.600 176.300 -0.030 0.000 0.984 124 D CA 1.590 55.605 54.000 0.024 0.000 0.826 124 D CB -0.216 40.618 40.800 0.057 0.000 0.973 124 D HN 0.340 nan 8.370 nan 0.000 0.460 125 I N -0.030 120.537 120.570 -0.006 0.000 2.163 125 I HA -0.249 3.921 4.170 0.000 0.000 0.243 125 I C 2.229 178.317 176.117 -0.048 0.000 1.085 125 I CA 0.909 62.198 61.300 -0.017 0.000 1.347 125 I CB -0.316 37.685 38.000 0.002 0.000 1.044 125 I HN 0.103 nan 8.210 nan 0.000 0.408 126 M N 0.309 119.868 119.600 -0.069 0.000 2.686 126 M HA -0.080 4.400 4.480 0.000 0.000 0.246 126 M C 1.966 178.172 176.300 -0.156 0.000 1.096 126 M CA 0.963 56.204 55.300 -0.099 0.000 1.076 126 M CB -0.268 32.275 32.600 -0.094 0.000 1.504 126 M HN 0.346 nan 8.290 nan 0.000 0.524 127 S N -1.436 114.161 115.700 -0.172 0.000 2.502 127 S HA 0.183 4.653 4.470 0.000 0.000 0.215 127 S C 1.086 175.625 174.600 -0.101 0.000 1.009 127 S CA -0.012 58.080 58.200 -0.180 0.000 0.908 127 S CB -0.024 63.043 63.200 -0.221 0.000 0.801 127 S HN 0.370 nan 8.310 nan 0.000 0.505 128 G N 0.000 108.756 108.800 -0.073 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 45.072 45.100 -0.047 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925