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 2i1i_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRRFPWWWAF LRR 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 1 V HA 0.000 4.153 4.120 0.055 0.000 0.244 1 V C 0.000 176.086 176.094 -0.014 0.000 1.182 1 V CA 0.000 62.314 62.300 0.024 0.000 1.235 1 V CB 0.000 31.869 31.823 0.076 0.000 1.184 2 R N 1.390 121.860 120.500 -0.049 0.000 2.075 2 R HA -0.093 4.236 4.340 -0.020 0.000 0.232 2 R C 1.145 177.404 176.300 -0.067 0.000 1.126 2 R CA 1.691 57.763 56.100 -0.048 0.000 0.963 2 R CB -0.489 29.779 30.300 -0.053 0.000 0.858 2 R HN 0.233 8.465 8.270 -0.063 0.000 0.435 3 R N -1.752 118.664 120.500 -0.140 0.000 2.102 3 R HA -0.016 4.302 4.340 -0.037 0.000 0.208 3 R C -1.084 175.200 176.300 -0.027 0.000 1.131 3 R CA 0.516 56.548 56.100 -0.113 0.000 1.054 3 R CB 1.291 31.463 30.300 -0.213 0.000 0.954 3 R HN -0.166 7.979 8.270 -0.207 0.000 0.465 4 F N -6.584 113.290 119.950 -0.127 0.000 2.714 4 F HA 0.285 4.649 4.527 -0.271 0.000 0.313 4 F C -2.401 173.376 175.800 -0.038 0.000 1.104 4 F CA -2.786 55.080 58.000 -0.223 0.000 1.005 4 F CB -0.068 38.647 39.000 -0.475 0.000 1.268 4 F HN -0.796 7.193 8.300 -0.518 0.000 0.449 5 P HA 0.050 4.584 4.420 0.190 0.000 0.199 5 P C -1.386 176.252 177.300 0.564 0.000 1.059 5 P CA 1.288 64.476 63.100 0.147 0.000 0.723 5 P CB 0.691 32.039 31.700 -0.586 0.000 0.680 6 W N -5.648 115.569 121.300 -0.138 0.000 2.253 6 W HA 0.037 4.608 4.660 -0.150 0.000 0.146 6 W C -0.388 175.712 176.519 -0.700 0.000 0.700 6 W CA -0.018 57.147 57.345 -0.299 0.000 1.013 6 W CB -0.686 28.733 29.460 -0.068 0.000 0.583 6 W HN -0.050 7.646 8.180 -0.807 0.000 0.713 7 W N 0.776 121.430 121.300 -1.076 0.000 3.077 7 W HA 0.024 4.143 4.660 -0.902 0.000 0.245 7 W C 0.176 176.417 176.519 -0.462 0.000 1.316 7 W CA 0.347 57.107 57.345 -0.975 0.000 1.537 7 W CB -0.846 27.909 29.460 -1.176 0.000 1.131 7 W HN -0.357 6.514 8.180 -2.180 0.000 0.695 8 W N -1.046 120.067 121.300 -0.313 0.000 1.575 8 W HA 0.037 4.842 4.660 0.242 0.000 0.466 8 W C 0.006 176.599 176.519 0.124 0.000 1.979 8 W CA 1.272 58.572 57.345 -0.076 0.000 2.161 8 W CB -0.955 28.324 29.460 -0.302 0.000 1.971 8 W HN -0.441 7.015 8.180 -1.044 0.098 0.874 9 A N -2.185 121.078 122.820 0.737 0.000 2.930 9 A HA -0.307 4.353 4.320 0.566 0.000 0.273 9 A C -1.187 176.644 177.584 0.412 0.000 1.435 9 A CA 2.710 55.046 52.037 0.499 0.000 0.780 9 A CB -2.557 16.552 19.000 0.181 0.000 1.034 9 A HN 0.310 9.060 8.150 1.001 0.000 0.562 10 F N -2.868 117.223 119.950 0.235 0.000 2.300 10 F HA -0.007 4.589 4.527 0.116 0.000 0.307 10 F C -1.075 174.817 175.800 0.153 0.000 0.847 10 F CA 0.910 59.008 58.000 0.163 0.000 1.076 10 F CB 0.484 39.580 39.000 0.160 0.000 1.075 10 F HN -0.302 8.279 8.300 0.491 0.014 0.702 11 L N -2.214 119.096 121.223 0.146 0.000 2.653 11 L HA 0.307 4.545 4.340 -0.170 0.000 0.230 11 L C 1.168 178.081 176.870 0.071 0.000 1.055 11 L CA 1.313 56.153 54.840 -0.001 0.000 0.880 11 L CB -0.461 41.637 42.059 0.066 0.000 1.195 11 L HN -0.679 7.800 8.230 0.416 0.000 0.492 12 R N -0.150 120.442 120.500 0.154 0.000 2.062 12 R HA -0.082 4.262 4.340 0.005 0.000 0.231 12 R C 0.278 176.560 176.300 -0.030 0.000 1.136 12 R CA 1.798 57.916 56.100 0.029 0.000 0.948 12 R CB 0.076 30.348 30.300 -0.047 0.000 0.845 12 R HN -0.008 8.434 8.270 0.287 0.000 0.430 13 R N 0.000 120.524 120.500 0.039 0.000 0.000 13 R HA 0.000 4.299 4.340 -0.069 0.000 0.000 13 R CA 0.000 56.107 56.100 0.012 0.000 0.000 13 R CB 0.000 30.364 30.300 0.107 0.000 0.000 13 R HN 0.000 8.368 8.270 0.163 0.000 0.000