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_N 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 0.000 176.223 176.300 -0.128 0.000 0.893 115 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 115 R CB 0.000 30.235 30.300 -0.109 0.000 0.687 116 P HA -0.142 nan 4.420 nan 0.000 0.091 116 P C -2.198 174.997 177.300 -0.175 0.000 0.627 116 P CA 0.005 63.033 63.100 -0.120 0.000 1.112 116 P CB -0.925 30.702 31.700 -0.122 0.000 1.643 117 P HA -0.129 nan 4.420 nan 0.000 0.264 117 P C 0.211 177.467 177.300 -0.073 0.000 1.156 117 P CA 0.511 63.573 63.100 -0.064 0.000 0.756 117 P CB 0.156 31.860 31.700 0.007 0.000 0.764 118 F N 2.092 122.042 119.950 -0.000 0.000 2.623 118 F HA 0.004 4.531 4.527 -0.000 0.000 0.383 118 F C 1.370 177.170 175.800 -0.000 0.000 1.077 118 F CA 0.599 58.599 58.000 -0.000 0.000 1.268 118 F CB -0.195 38.805 39.000 -0.000 0.000 1.053 118 F HN 0.158 nan 8.300 nan 0.000 0.571 119 I N 3.015 123.679 120.570 0.156 0.000 2.352 119 I HA 0.059 4.229 4.170 0.000 0.000 0.290 119 I C 0.364 176.545 176.117 0.108 0.000 1.036 119 I CA -0.231 61.126 61.300 0.094 0.000 1.336 119 I CB 1.073 39.104 38.000 0.052 0.000 1.407 119 I HN 0.504 nan 8.210 nan 0.000 0.497 120 S N 6.231 121.978 115.700 0.078 0.000 2.481 120 S HA 0.271 4.741 4.470 0.000 0.000 0.276 120 S C 1.094 175.719 174.600 0.040 0.000 1.247 120 S CA -0.538 57.695 58.200 0.055 0.000 1.053 120 S CB 0.532 63.754 63.200 0.037 0.000 0.925 120 S HN 0.564 nan 8.310 nan 0.000 0.491 121 L N 4.443 125.687 121.223 0.036 0.000 2.131 121 L HA 0.125 4.465 4.340 0.000 0.000 0.206 121 L C 1.067 177.948 176.870 0.017 0.000 1.087 121 L CA 0.582 55.438 54.840 0.026 0.000 0.767 121 L CB -0.219 41.855 42.059 0.025 0.000 0.917 121 L HN 0.621 nan 8.230 nan 0.000 0.441 122 N N 0.000 118.708 118.700 0.013 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.055 53.050 0.008 0.000 0.885 122 N CB 0.000 38.490 38.487 0.005 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667