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_L 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 0.000 176.235 176.300 -0.108 0.000 0.893 115 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 115 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 116 P HA 0.165 nan 4.420 nan 0.000 0.264 116 P C -2.440 174.751 177.300 -0.182 0.000 1.193 116 P CA -0.582 62.444 63.100 -0.122 0.000 0.763 116 P CB -0.412 31.218 31.700 -0.117 0.000 0.810 117 P HA 0.138 nan 4.420 nan 0.000 0.269 117 P C -0.136 177.116 177.300 -0.079 0.000 1.209 117 P CA -0.060 62.998 63.100 -0.070 0.000 0.776 117 P CB 0.193 31.898 31.700 0.009 0.000 0.876 118 F N 1.292 121.242 119.950 -0.000 0.000 2.595 118 F HA 0.019 4.546 4.527 -0.000 0.000 0.359 118 F C 1.112 176.912 175.800 -0.000 0.000 1.147 118 F CA 0.514 58.514 58.000 -0.000 0.000 1.341 118 F CB 0.113 39.113 39.000 -0.000 0.000 1.104 118 F HN 0.118 nan 8.300 nan 0.000 0.603 119 I N 2.250 122.933 120.570 0.188 0.000 2.312 119 I HA 0.048 4.218 4.170 0.000 0.000 0.290 119 I C 0.195 176.373 176.117 0.102 0.000 1.008 119 I CA -0.290 61.074 61.300 0.106 0.000 1.226 119 I CB 0.956 38.993 38.000 0.062 0.000 1.371 119 I HN 0.409 nan 8.210 nan 0.000 0.468 120 S N 6.468 122.213 115.700 0.074 0.000 2.443 120 S HA 0.224 4.694 4.470 0.000 0.000 0.284 120 S C 1.345 175.967 174.600 0.036 0.000 1.206 120 S CA -0.414 57.814 58.200 0.047 0.000 1.074 120 S CB 0.157 63.376 63.200 0.033 0.000 0.963 120 S HN 0.500 nan 8.310 nan 0.000 0.501 121 L N 4.546 125.788 121.223 0.032 0.000 2.109 121 L HA 0.068 4.408 4.340 0.000 0.000 0.207 121 L C 1.252 178.132 176.870 0.016 0.000 1.086 121 L CA 0.698 55.552 54.840 0.024 0.000 0.760 121 L CB -0.209 41.864 42.059 0.023 0.000 0.910 121 L HN 0.602 nan 8.230 nan 0.000 0.437 122 N N 0.000 118.707 118.700 0.011 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.054 53.050 0.007 0.000 0.885 122 N CB 0.000 38.489 38.487 0.004 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667