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_P 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 0.000 176.272 176.300 -0.047 0.000 0.893 115 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 115 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 116 P HA 0.143 nan 4.420 nan 0.000 0.262 116 P C -2.439 174.784 177.300 -0.127 0.000 1.199 116 P CA -0.701 62.344 63.100 -0.090 0.000 0.763 116 P CB -0.294 31.341 31.700 -0.107 0.000 0.790 117 P HA 0.096 nan 4.420 nan 0.000 0.269 117 P C -0.281 176.993 177.300 -0.044 0.000 1.217 117 P CA 0.019 63.119 63.100 -0.000 0.000 0.783 117 P CB 0.217 31.940 31.700 0.038 0.000 0.898 118 F N 0.926 120.876 119.950 -0.000 0.000 2.484 118 F HA 0.142 4.669 4.527 -0.000 0.000 0.360 118 F C 0.809 176.609 175.800 -0.000 0.000 1.101 118 F CA 0.313 58.313 58.000 -0.000 0.000 1.251 118 F CB 0.059 39.059 39.000 -0.000 0.000 1.132 118 F HN 0.088 nan 8.300 nan 0.000 0.570 119 I N 2.449 123.102 120.570 0.139 0.000 2.365 119 I HA 0.118 4.289 4.170 0.000 0.000 0.291 119 I C 0.218 176.401 176.117 0.111 0.000 1.004 119 I CA -0.069 61.284 61.300 0.088 0.000 1.311 119 I CB 1.382 39.404 38.000 0.036 0.000 1.401 119 I HN 0.425 nan 8.210 nan 0.000 0.491 120 S N 5.857 121.604 115.700 0.080 0.000 2.474 120 S HA 0.322 4.792 4.470 0.000 0.000 0.276 120 S C 1.256 175.883 174.600 0.044 0.000 1.227 120 S CA -0.493 57.743 58.200 0.061 0.000 1.050 120 S CB 0.246 63.471 63.200 0.042 0.000 0.939 120 S HN 0.602 nan 8.310 nan 0.000 0.490 121 L N 4.416 125.665 121.223 0.043 0.000 2.156 121 L HA 0.088 4.428 4.340 0.000 0.000 0.208 121 L C 0.865 177.748 176.870 0.022 0.000 1.095 121 L CA 0.654 55.513 54.840 0.031 0.000 0.770 121 L CB -0.269 41.809 42.059 0.031 0.000 0.914 121 L HN 0.646 nan 8.230 nan 0.000 0.439 122 N N 0.000 118.712 118.700 0.019 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.058 53.050 0.013 0.000 0.885 122 N CB 0.000 38.493 38.487 0.010 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667