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 2an6_1_F DATA FIRST_RESID 114 DATA SEQUENCE LRPVAMVRPT V 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 114 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 114 L C 0.000 176.870 176.870 -0.000 0.000 1.165 114 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 114 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 115 R N 3.938 124.438 120.500 -0.000 0.000 2.539 115 R HA 0.521 4.861 4.340 -0.000 0.000 0.275 115 R C -2.239 174.061 176.300 -0.000 0.000 1.077 115 R CA -1.465 54.635 56.100 -0.000 0.000 1.097 115 R CB -0.145 30.155 30.300 -0.000 0.000 1.018 115 R HN 0.450 8.720 8.270 -0.000 0.000 0.483 116 P HA 0.144 4.564 4.420 -0.000 0.000 0.274 116 P C -0.982 176.318 177.300 -0.000 0.000 1.237 116 P CA -0.438 62.662 63.100 -0.000 0.000 0.793 116 P CB 0.698 32.398 31.700 -0.000 0.000 0.977 117 V N 0.860 120.774 119.914 -0.000 0.000 2.525 117 V HA 0.599 4.719 4.120 -0.000 0.000 0.299 117 V C -0.305 175.789 176.094 -0.000 0.000 1.034 117 V CA -0.743 61.557 62.300 -0.000 0.000 0.863 117 V CB 1.609 33.431 31.823 -0.000 0.000 0.999 117 V HN 0.732 8.922 8.190 -0.000 0.000 0.423 118 A N 6.114 128.934 122.820 -0.000 0.000 2.258 118 A HA 0.721 5.041 4.320 -0.000 0.000 0.316 118 A C -0.274 177.310 177.584 -0.000 0.000 1.279 118 A CA -0.454 51.583 52.037 -0.000 0.000 0.876 118 A CB 0.764 19.765 19.000 -0.000 0.000 1.170 118 A HN 0.898 9.048 8.150 -0.000 0.000 0.520 119 M N 4.754 124.354 119.600 -0.000 0.000 2.135 119 M HA 0.358 4.838 4.480 -0.000 0.000 0.345 119 M C -1.366 174.934 176.300 -0.000 0.000 1.340 119 M CA -0.150 55.150 55.300 -0.000 0.000 1.162 119 M CB 0.040 32.641 32.600 -0.000 0.000 1.570 119 M HN 0.404 8.694 8.290 -0.000 0.000 0.454 120 V N 5.858 125.772 119.914 -0.000 0.000 2.472 120 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 120 V C 0.271 176.365 176.094 -0.000 0.000 1.037 120 V CA -0.754 61.546 62.300 -0.000 0.000 0.908 120 V CB 1.644 33.467 31.823 -0.000 0.000 0.985 120 V HN 0.779 8.969 8.190 -0.000 0.000 0.454 121 R N 3.814 124.314 120.500 -0.000 0.000 2.404 121 R HA 0.483 4.823 4.340 -0.000 0.000 0.291 121 R C -2.163 174.137 176.300 -0.000 0.000 1.025 121 R CA -1.275 54.825 56.100 -0.000 0.000 0.991 121 R CB 1.420 31.720 30.300 -0.000 0.000 1.053 121 R HN 0.576 8.846 8.270 -0.000 0.000 0.479 122 P HA 0.338 4.758 4.420 -0.000 0.000 0.297 122 P C -1.272 176.028 177.300 -0.000 0.000 1.303 122 P CA -0.327 62.773 63.100 -0.000 0.000 0.753 122 P CB 0.731 32.431 31.700 -0.000 0.000 1.281 123 T N -1.460 113.094 114.554 -0.000 0.000 4.111 123 T HA 0.250 4.600 4.350 -0.000 0.000 0.346 123 T C -0.237 174.463 174.700 -0.000 0.000 0.893 123 T CA -0.605 61.495 62.100 -0.000 0.000 1.011 123 T CB 0.081 68.949 68.868 -0.000 0.000 1.094 123 T HN 0.067 8.307 8.240 -0.000 0.000 0.467 124 V N 0.000 119.914 119.914 -0.000 0.000 0.000 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 124 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 124 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 124 V HN 0.000 8.190 8.190 -0.000 0.000 0.000