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 2git_1_F DATA FIRST_RESID 1 DATA SEQUENCE LLFGKPVYV 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.896 176.870 0.043 0.000 1.165 1 L CA 0.000 54.856 54.840 0.026 0.000 0.813 1 L CB 0.000 42.074 42.059 0.026 0.000 0.961 2 L N 3.523 124.771 121.223 0.041 0.000 2.452 2 L HA 0.263 4.603 4.340 0.001 0.000 0.267 2 L C 0.029 176.967 176.870 0.114 0.000 1.188 2 L CA -0.075 54.805 54.840 0.067 0.000 0.821 2 L CB 0.307 42.388 42.059 0.037 0.000 1.102 2 L HN 0.537 nan 8.230 nan 0.000 0.470 3 F N 1.005 120.944 119.950 -0.017 0.000 2.563 3 F HA 0.195 4.722 4.527 0.000 0.000 0.363 3 F C 1.086 176.873 175.800 -0.021 0.000 1.123 3 F CA -0.196 57.793 58.000 -0.019 0.000 1.307 3 F CB 0.962 39.949 39.000 -0.022 0.000 1.115 3 F HN 0.420 nan 8.300 nan 0.000 0.592 4 G N 4.565 112.968 108.800 -0.661 0.000 3.324 4 G HA2 0.169 4.129 3.960 0.001 0.000 0.251 4 G HA3 0.169 4.129 3.960 0.001 0.000 0.251 4 G C -0.236 174.333 174.900 -0.551 0.000 1.072 4 G CA -0.364 44.466 45.100 -0.450 0.000 0.787 4 G HN 0.484 nan 8.290 nan 0.000 0.537 5 K N 1.618 121.425 120.400 -0.988 0.000 2.270 5 K HA 0.451 4.771 4.320 0.001 0.000 0.255 5 K C -2.561 173.840 176.600 -0.330 0.000 0.936 5 K CA -1.775 54.164 56.287 -0.580 0.000 0.809 5 K CB 2.451 34.640 32.500 -0.520 0.000 1.131 5 K HN -0.070 nan 8.250 nan 0.000 0.427 6 P HA 0.102 nan 4.420 nan 0.000 0.271 6 P C -0.875 176.370 177.300 -0.092 0.000 1.216 6 P CA -0.369 62.636 63.100 -0.160 0.000 0.776 6 P CB 0.861 32.485 31.700 -0.127 0.000 0.881 7 V N 4.039 123.851 119.914 -0.172 0.000 2.588 7 V HA 0.340 4.461 4.120 0.001 0.000 0.304 7 V C -0.849 175.121 176.094 -0.206 0.000 1.042 7 V CA -0.506 61.765 62.300 -0.048 0.000 0.877 7 V CB 1.440 33.301 31.823 0.063 0.000 0.996 7 V HN 0.425 nan 8.190 nan 0.000 0.425 8 Y N 2.768 123.093 120.300 0.042 0.000 2.376 8 Y HA 0.610 5.160 4.550 0.001 0.000 0.340 8 Y C 0.438 176.353 175.900 0.024 0.000 0.965 8 Y CA -0.913 57.204 58.100 0.028 0.000 1.078 8 Y CB 2.079 40.551 38.460 0.021 0.000 1.193 8 Y HN 0.624 nan 8.280 nan 0.000 0.452 9 V N 0.000 120.014 119.914 0.167 0.000 2.409 9 V HA 0.000 4.120 4.120 0.001 0.000 0.244 9 V CA 0.000 62.363 62.300 0.105 0.000 1.235 9 V CB 0.000 31.863 31.823 0.067 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556