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 1i6y_1_A DATA FIRST_RESID 2 DATA SEQUENCE cRVVRGDYLD c 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 2 c HA 0.000 4.408 4.570 -0.270 0.000 0.325 2 c C 0.000 174.063 174.090 -0.045 0.000 1.270 2 c CA 0.000 56.204 56.329 -0.209 0.000 1.963 2 c CB 0.000 42.288 42.510 -0.370 0.000 2.134 3 R N 3.688 124.188 120.500 0.000 0.000 1.769 3 R HA 0.149 4.542 4.340 0.090 0.000 0.141 3 R C -1.556 174.930 176.300 0.309 0.000 1.855 3 R CA 0.842 57.014 56.100 0.120 0.000 1.662 3 R CB 1.015 31.362 30.300 0.079 0.000 1.064 3 R HN 0.684 8.906 8.270 -0.080 0.000 0.499 4 V N -6.157 113.958 119.914 0.335 0.000 3.165 4 V HA 0.110 4.359 4.120 0.217 0.000 0.309 4 V C -1.390 174.846 176.094 0.237 0.000 1.267 4 V CA -1.435 61.014 62.300 0.249 0.000 1.067 4 V CB 3.096 34.959 31.823 0.066 0.000 1.082 4 V HN -0.553 7.784 8.190 0.246 0.000 0.451 5 V N -0.661 119.171 119.914 -0.137 0.000 3.608 5 V HA 0.037 4.334 4.120 0.142 -0.091 0.269 5 V C 0.185 176.275 176.094 -0.005 0.000 1.245 5 V CA 0.848 63.107 62.300 -0.069 0.000 1.138 5 V CB 0.598 32.249 31.823 -0.287 0.000 0.841 5 V HN 0.185 8.206 8.190 -0.282 0.000 0.451 6 R N 2.262 122.757 120.500 -0.008 0.000 3.206 6 R HA -0.133 4.202 4.340 -0.009 0.000 0.209 6 R C 0.024 176.339 176.300 0.024 0.000 1.632 6 R CA 0.288 56.389 56.100 0.001 0.000 1.234 6 R CB -1.554 28.744 30.300 -0.004 0.000 1.270 6 R HN -0.007 8.210 8.270 -0.016 0.044 0.665 7 G N 5.307 114.126 108.800 0.031 0.000 2.249 7 G HA2 -0.340 3.643 3.960 0.038 0.000 0.273 7 G HA3 -0.340 3.636 3.960 0.027 0.000 0.273 7 G C -0.827 174.106 174.900 0.055 0.000 1.036 7 G CA 0.589 45.711 45.100 0.037 0.000 0.824 7 G HN 0.608 8.877 8.290 0.027 0.037 0.504 8 D N -3.133 117.321 120.400 0.090 0.000 2.410 8 D HA 0.090 4.774 4.640 0.073 0.000 0.275 8 D C -0.855 175.555 176.300 0.184 0.000 1.152 8 D CA 0.081 54.148 54.000 0.112 0.000 0.825 8 D CB 1.937 42.802 40.800 0.108 0.000 1.312 8 D HN -0.628 7.661 8.370 0.101 0.141 0.532 9 Y N 0.435 120.735 120.300 -0.000 0.000 2.300 9 Y HA -0.133 4.400 4.550 -0.000 0.017 0.328 9 Y C 0.032 175.932 175.900 -0.000 0.000 1.270 9 Y CA 1.290 59.390 58.100 -0.000 0.000 1.352 9 Y CB 0.988 39.447 38.460 -0.000 0.000 1.286 9 Y HN -0.682 7.765 8.280 0.278 0.000 0.536 10 L N 1.516 122.609 121.223 -0.216 0.000 2.714 10 L HA 0.177 4.485 4.340 -0.053 0.000 0.184 10 L C 0.752 177.580 176.870 -0.070 0.000 1.317 10 L CA -0.248 54.516 54.840 -0.127 0.000 2.279 10 L CB 0.384 42.330 42.059 -0.189 0.000 2.140 10 L HN 0.414 8.255 8.230 -0.648 0.000 1.029 11 D N -3.069 117.267 120.400 -0.106 0.000 2.556 11 D HA 0.042 4.692 4.640 0.017 0.000 0.237 11 D C -0.190 176.094 176.300 -0.027 0.000 1.296 11 D CA 0.011 53.993 54.000 -0.030 0.000 0.807 11 D CB 1.023 41.806 40.800 -0.028 0.000 1.084 11 D HN 0.131 8.400 8.370 -0.168 0.000 0.510 12 c N 0.000 118.535 118.600 -0.108 0.000 0.000 12 c HA 0.000 4.569 4.570 -0.001 0.000 0.000 12 c CA 0.000 56.307 56.329 -0.036 0.000 0.000 12 c CB 0.000 42.408 42.510 -0.170 0.000 0.000 12 c HN 0.000 8.067 8.230 -0.271 0.000 0.000