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_K 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 0.000 176.274 176.300 -0.044 0.000 0.893 115 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 115 R CB 0.000 30.273 30.300 -0.044 0.000 0.687 116 P HA 0.099 nan 4.420 nan 0.000 0.257 116 P C -2.423 174.810 177.300 -0.113 0.000 1.189 116 P CA -0.575 62.473 63.100 -0.087 0.000 0.780 116 P CB -0.783 30.852 31.700 -0.108 0.000 0.772 117 P HA -0.013 nan 4.420 nan 0.000 0.264 117 P C -0.085 177.219 177.300 0.008 0.000 1.179 117 P CA 0.227 63.348 63.100 0.034 0.000 0.763 117 P CB 0.157 31.890 31.700 0.055 0.000 0.806 118 F N 1.941 121.891 119.950 -0.000 0.000 2.608 118 F HA -0.004 4.523 4.527 -0.000 0.000 0.380 118 F C 1.080 176.880 175.800 -0.000 0.000 1.083 118 F CA 0.639 58.639 58.000 -0.000 0.000 1.266 118 F CB -0.058 38.942 39.000 -0.000 0.000 1.076 118 F HN 0.109 nan 8.300 nan 0.000 0.574 119 I N 2.809 123.448 120.570 0.114 0.000 2.342 119 I HA 0.053 4.223 4.170 0.000 0.000 0.291 119 I C 0.381 176.559 176.117 0.102 0.000 1.010 119 I CA -0.218 61.128 61.300 0.076 0.000 1.308 119 I CB 1.092 39.108 38.000 0.027 0.000 1.400 119 I HN 0.414 nan 8.210 nan 0.000 0.488 120 S N 6.294 122.040 115.700 0.077 0.000 2.448 120 S HA 0.319 4.789 4.470 0.000 0.000 0.279 120 S C 1.240 175.866 174.600 0.043 0.000 1.195 120 S CA -0.602 57.635 58.200 0.062 0.000 1.051 120 S CB 0.318 63.544 63.200 0.044 0.000 0.948 120 S HN 0.504 nan 8.310 nan 0.000 0.493 121 L N 4.263 125.511 121.223 0.043 0.000 2.217 121 L HA 0.105 4.445 4.340 0.000 0.000 0.211 121 L C 1.086 177.969 176.870 0.022 0.000 1.107 121 L CA 0.559 55.417 54.840 0.030 0.000 0.783 121 L CB -0.288 41.790 42.059 0.031 0.000 0.919 121 L HN 0.590 nan 8.230 nan 0.000 0.442 122 N N 0.000 118.712 118.700 0.020 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 0.014 0.000 0.885 122 N CB 0.000 38.494 38.487 0.011 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667