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 1pjd_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLLVPSIIFI LAYSL 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 3 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 3 S C 0.000 174.600 174.600 -0.000 0.000 1.055 3 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 3 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 4 L N -0.099 121.124 121.223 -0.000 0.000 2.200 4 L HA 0.210 4.550 4.340 -0.000 0.000 0.200 4 L C 2.243 179.113 176.870 -0.000 0.000 1.072 4 L CA 0.549 55.389 54.840 -0.000 0.000 0.787 4 L CB -1.079 40.980 42.059 -0.000 0.000 0.957 4 L HN 0.321 8.551 8.230 -0.000 0.000 0.459 5 L N -0.878 120.345 121.223 -0.000 0.000 1.961 5 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 5 L C 2.325 179.195 176.870 -0.000 0.000 1.075 5 L CA 2.590 57.430 54.840 -0.000 0.000 0.749 5 L CB -1.769 40.290 42.059 -0.000 0.000 0.890 5 L HN -0.191 8.039 8.230 -0.000 0.000 0.433 6 V N -2.725 117.189 119.914 -0.000 0.000 2.418 6 V HA -0.390 3.730 4.120 -0.000 0.000 0.258 6 V C -0.114 175.980 176.094 -0.000 0.000 1.088 6 V CA 3.188 65.488 62.300 -0.000 0.000 1.091 6 V CB -2.446 29.377 31.823 -0.000 0.000 0.669 6 V HN 0.079 8.269 8.190 -0.000 0.000 0.461 7 P HA -0.005 4.415 4.420 -0.000 0.000 0.217 7 P C 0.946 178.246 177.300 -0.000 0.000 1.153 7 P CA 1.477 64.577 63.100 -0.000 0.000 0.843 7 P CB 0.170 31.870 31.700 -0.000 0.000 0.794 8 S N -1.330 114.370 115.700 -0.000 0.000 2.354 8 S HA -0.285 4.185 4.470 -0.000 0.000 0.219 8 S C 1.803 176.403 174.600 -0.000 0.000 1.035 8 S CA 2.807 61.007 58.200 -0.000 0.000 1.037 8 S CB -0.788 62.411 63.200 -0.000 0.000 0.956 8 S HN -0.064 8.148 8.310 -0.000 0.098 0.428 9 I N -1.292 119.278 120.570 -0.000 0.000 2.285 9 I HA -0.442 3.728 4.170 -0.000 0.000 0.253 9 I C 1.882 177.999 176.117 -0.000 0.000 1.104 9 I CA 2.633 63.933 61.300 -0.000 0.000 1.372 9 I CB -1.212 36.788 38.000 -0.000 0.000 1.057 9 I HN -0.476 7.734 8.210 -0.000 0.000 0.431 10 I N -2.275 118.295 120.570 -0.000 0.000 2.110 10 I HA -0.405 3.765 4.170 -0.000 0.000 0.236 10 I C 1.912 178.029 176.117 -0.000 0.000 1.068 10 I CA 2.827 64.127 61.300 -0.000 0.000 1.333 10 I CB -1.221 36.779 38.000 -0.000 0.000 1.054 10 I HN -0.608 7.444 8.210 -0.000 0.158 0.402 11 F N -1.182 118.768 119.950 -0.000 0.000 2.048 11 F HA -0.502 4.025 4.527 -0.000 0.000 0.296 11 F C 2.378 178.178 175.800 -0.000 0.000 1.109 11 F CA 2.807 60.807 58.000 -0.000 0.000 1.214 11 F CB -1.522 37.478 39.000 -0.000 0.000 0.963 11 F HN -0.594 7.706 8.300 -0.000 0.000 0.491 12 I N -3.541 117.029 120.570 -0.000 0.000 2.335 12 I HA -0.387 3.783 4.170 -0.000 0.000 0.251 12 I C 2.153 178.270 176.117 -0.000 0.000 1.129 12 I CA 2.397 63.697 61.300 -0.000 0.000 1.402 12 I CB -1.501 36.499 38.000 -0.000 0.000 1.069 12 I HN -0.468 7.742 8.210 -0.000 0.000 0.424 13 L N -2.480 118.743 121.223 -0.000 0.000 2.127 13 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 13 L C 2.046 178.916 176.870 -0.000 0.000 1.089 13 L CA 2.828 57.668 54.840 -0.000 0.000 0.757 13 L CB -1.985 40.074 42.059 -0.000 0.000 0.899 13 L HN 0.198 8.275 8.230 -0.000 0.153 0.434 14 A N -1.602 121.218 122.820 -0.000 0.000 2.148 14 A HA -0.397 3.923 4.320 -0.000 0.000 0.222 14 A C 2.321 179.905 177.584 -0.000 0.000 1.161 14 A CA 2.723 54.760 52.037 -0.000 0.000 0.662 14 A CB -1.139 17.861 19.000 -0.000 0.000 0.799 14 A HN 0.043 8.044 8.150 -0.000 0.150 0.466 15 Y N -2.212 118.088 120.300 -0.000 0.000 2.497 15 Y HA -0.275 4.275 4.550 -0.000 0.000 0.292 15 Y C 1.854 177.754 175.900 -0.000 0.000 1.137 15 Y CA 1.132 59.232 58.100 -0.000 0.000 1.285 15 Y CB -0.782 37.678 38.460 -0.000 0.000 0.991 15 Y HN -0.155 7.933 8.280 -0.000 0.192 0.556 16 S N -1.577 114.123 115.700 -0.000 0.000 2.387 16 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 16 S C -0.276 174.324 174.600 -0.000 0.000 1.026 16 S CA 1.401 59.600 58.200 -0.000 0.000 0.972 16 S CB 0.656 63.856 63.200 -0.000 0.000 0.814 16 S HN 0.297 8.415 8.310 -0.000 0.192 0.477 17 L N 0.000 121.223 121.223 -0.000 0.000 0.000 17 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 17 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 17 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 17 L HN 0.000 8.130 8.230 -0.000 0.100 0.000