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 1q4q_1_O DATA FIRST_RESID 115 DATA SEQUENCE RPPFISLN 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 115 R HA 0.000 nan 4.340 nan 0.000 0.208 115 R C 0.000 176.241 176.300 -0.099 0.000 0.893 115 R CA 0.000 56.035 56.100 -0.107 0.000 0.921 115 R CB 0.000 30.218 30.300 -0.137 0.000 0.687 116 P HA -0.106 nan 4.420 nan 0.000 0.268 116 P C -2.711 174.467 177.300 -0.203 0.000 1.122 116 P CA -0.109 62.907 63.100 -0.140 0.000 0.747 116 P CB -0.250 31.364 31.700 -0.143 0.000 0.711 117 P HA 0.178 nan 4.420 nan 0.000 0.267 117 P C 0.034 177.281 177.300 -0.087 0.000 1.209 117 P CA -0.020 63.041 63.100 -0.065 0.000 0.763 117 P CB 0.162 31.857 31.700 -0.009 0.000 0.816 118 F N 2.192 122.142 119.950 -0.000 0.000 2.553 118 F HA 0.071 4.598 4.527 -0.000 0.000 0.356 118 F C 1.131 176.931 175.800 -0.000 0.000 1.142 118 F CA 0.296 58.296 58.000 -0.000 0.000 1.322 118 F CB 0.350 39.350 39.000 -0.000 0.000 1.126 118 F HN 0.148 nan 8.300 nan 0.000 0.599 119 I N 2.240 122.932 120.570 0.203 0.000 2.336 119 I HA 0.066 4.236 4.170 0.000 0.000 0.292 119 I C 0.123 176.308 176.117 0.113 0.000 0.991 119 I CA -0.228 61.140 61.300 0.113 0.000 1.227 119 I CB 1.231 39.273 38.000 0.071 0.000 1.366 119 I HN 0.374 nan 8.210 nan 0.000 0.466 120 S N 6.394 122.139 115.700 0.075 0.000 2.422 120 S HA 0.299 4.769 4.470 0.000 0.000 0.283 120 S C 1.270 175.890 174.600 0.034 0.000 1.163 120 S CA -0.561 57.667 58.200 0.047 0.000 1.054 120 S CB 0.237 63.457 63.200 0.033 0.000 0.967 120 S HN 0.507 nan 8.310 nan 0.000 0.499 121 L N 4.305 125.546 121.223 0.030 0.000 2.201 121 L HA 0.086 4.426 4.340 0.000 0.000 0.212 121 L C 1.033 177.912 176.870 0.014 0.000 1.105 121 L CA 0.598 55.452 54.840 0.022 0.000 0.775 121 L CB -0.259 41.812 42.059 0.020 0.000 0.913 121 L HN 0.592 nan 8.230 nan 0.000 0.440 122 N N 0.000 118.706 118.700 0.010 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.053 53.050 0.006 0.000 0.885 122 N CB 0.000 38.488 38.487 0.002 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667