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 1pmx_1_B DATA FIRST_RESID 101 DATA SEQUENCE RNcFESVAAL RRcMYG 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 101 R HA 0.000 4.331 4.340 -0.014 0.000 0.208 101 R C 0.000 176.281 176.300 -0.032 0.000 0.893 101 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 101 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 102 N N 0.450 119.137 118.700 -0.022 0.000 2.483 102 N HA 0.079 4.791 4.740 -0.048 0.000 0.264 102 N C 0.044 175.518 175.510 -0.059 0.000 1.197 102 N CA 0.400 53.432 53.050 -0.031 0.000 0.927 102 N CB 0.601 39.095 38.487 0.011 0.000 1.065 102 N HN 0.129 8.504 8.380 -0.009 0.000 0.461 103 c N 0.170 118.677 118.600 -0.155 0.000 2.505 103 c HA 0.017 4.509 4.570 -0.131 0.000 0.279 103 c C 0.530 174.530 174.090 -0.150 0.000 1.316 103 c CA -0.039 56.154 56.329 -0.228 0.000 1.720 103 c CB 0.512 42.759 42.510 -0.438 0.000 2.050 103 c HN 0.250 8.363 8.230 -0.196 0.000 0.493 104 F N -0.009 119.945 119.950 0.007 0.000 2.661 104 F HA 0.005 4.537 4.527 0.008 0.000 0.356 104 F C -0.357 175.447 175.800 0.007 0.000 1.244 104 F CA -0.869 57.135 58.000 0.007 0.000 1.290 104 F CB -2.054 36.949 39.000 0.004 0.000 1.677 104 F HN -0.178 7.997 8.300 -0.208 0.000 0.649 105 E N 2.234 122.532 120.200 0.162 0.000 2.564 105 E HA 0.184 4.593 4.350 0.098 0.000 0.203 105 E C -0.724 175.923 176.600 0.079 0.000 0.867 105 E CA 0.107 56.565 56.400 0.097 0.000 1.250 105 E CB 2.016 31.751 29.700 0.058 0.000 1.215 105 E HN -0.105 8.293 8.360 0.142 0.048 0.566 106 S N -1.786 113.961 115.700 0.079 0.000 2.685 106 S HA 0.324 4.828 4.470 0.057 0.000 0.282 106 S C 0.646 175.289 174.600 0.073 0.000 1.159 106 S CA -0.651 57.586 58.200 0.062 0.000 0.833 106 S CB 2.705 65.930 63.200 0.042 0.000 1.151 106 S HN -0.507 7.853 8.310 0.084 0.000 0.485 107 V N 2.058 122.006 119.914 0.058 0.000 2.515 107 V HA -0.254 3.912 4.120 0.075 0.000 0.250 107 V C 1.902 178.032 176.094 0.060 0.000 1.058 107 V CA 1.943 64.279 62.300 0.061 0.000 1.064 107 V CB -0.986 30.864 31.823 0.045 0.000 0.675 107 V HN 0.522 8.739 8.190 0.046 0.000 0.461 108 A N -0.706 122.141 122.820 0.046 0.000 1.929 108 A HA -0.094 4.251 4.320 0.040 0.000 0.216 108 A C 1.567 179.178 177.584 0.045 0.000 1.176 108 A CA 2.654 54.714 52.037 0.039 0.000 0.628 108 A CB -0.867 18.148 19.000 0.024 0.000 0.816 108 A HN 0.151 8.303 8.150 0.041 0.022 0.444 109 A N -0.819 122.026 122.820 0.042 0.000 1.908 109 A HA -0.316 4.016 4.320 0.020 0.000 0.218 109 A C 1.902 179.503 177.584 0.029 0.000 1.181 109 A CA 2.829 54.883 52.037 0.029 0.000 0.627 109 A CB -0.902 18.112 19.000 0.024 0.000 0.818 109 A HN -0.593 7.583 8.150 0.044 0.000 0.445 110 L N -2.549 118.709 121.223 0.059 0.000 2.042 110 L HA -0.415 3.936 4.340 0.018 0.000 0.210 110 L C 1.990 178.908 176.870 0.080 0.000 1.076 110 L CA 3.403 58.283 54.840 0.067 0.000 0.749 110 L CB -0.289 41.844 42.059 0.124 0.000 0.893 110 L HN -0.640 7.626 8.230 0.077 0.010 0.432 111 R N -1.982 118.591 120.500 0.121 0.000 2.070 111 R HA -0.389 4.137 4.340 0.310 0.000 0.233 111 R C 2.442 178.885 176.300 0.239 0.000 1.137 111 R CA 3.951 60.190 56.100 0.232 0.000 0.945 111 R CB -0.451 29.955 30.300 0.176 0.000 0.845 111 R HN -0.555 7.776 8.270 0.101 0.000 0.430 112 R N -1.212 119.361 120.500 0.122 0.000 2.091 112 R HA -0.298 4.110 4.340 0.114 0.000 0.238 112 R C 1.784 178.123 176.300 0.066 0.000 1.136 112 R CA 3.467 59.621 56.100 0.089 0.000 0.959 112 R CB -0.304 30.021 30.300 0.041 0.000 0.856 112 R HN -0.293 8.030 8.270 0.087 0.000 0.437 113 c N -2.395 116.220 118.600 0.025 0.000 2.432 113 c HA -0.259 4.294 4.570 -0.027 0.000 0.277 113 c C 2.173 176.246 174.090 -0.028 0.000 1.249 113 c CA 3.065 59.379 56.329 -0.025 0.000 1.725 113 c CB -1.251 41.210 42.510 -0.083 0.000 2.028 113 c HN -0.007 8.126 8.230 0.027 0.113 0.477 114 M N -0.921 118.662 119.600 -0.028 0.000 2.098 114 M HA -0.206 4.210 4.480 -0.107 0.000 0.262 114 M C 1.278 177.497 176.300 -0.135 0.000 1.072 114 M CA 3.004 58.238 55.300 -0.110 0.000 1.133 114 M CB 0.952 33.445 32.600 -0.179 0.000 1.344 114 M HN -0.498 7.796 8.290 0.006 0.000 0.414 115 Y N -0.365 119.929 120.300 -0.010 0.000 2.604 115 Y HA -0.178 4.368 4.550 -0.006 0.000 0.341 115 Y C -0.795 175.099 175.900 -0.011 0.000 1.249 115 Y CA 0.816 58.911 58.100 -0.008 0.000 1.926 115 Y CB -2.554 35.903 38.460 -0.004 0.000 1.941 115 Y HN 0.214 8.478 8.280 0.160 0.112 0.426 116 G N 0.000 108.841 108.800 0.069 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 116 G CA 0.000 45.127 45.100 0.044 0.000 0.502 116 G HN 0.000 8.247 8.290 0.007 0.048 0.925