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 1qls_1_D DATA FIRST_RESID 1 DATA SEQUENCE AMVSAFLKQA W 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 M N 0.618 120.244 119.600 0.044 0.000 2.254 2 M HA 0.117 4.597 4.480 -0.000 0.000 0.265 2 M C 1.456 177.818 176.300 0.103 0.000 1.066 2 M CA 2.812 58.148 55.300 0.060 0.000 1.123 2 M CB -1.039 31.584 32.600 0.038 0.000 1.388 2 M HN 0.296 nan 8.290 nan 0.000 0.425 3 V N 0.169 120.136 119.914 0.088 0.000 2.261 3 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 3 V C 2.699 178.902 176.094 0.183 0.000 1.047 3 V CA 2.188 64.572 62.300 0.140 0.000 1.015 3 V CB -1.242 30.631 31.823 0.085 0.000 0.642 3 V HN 0.753 nan 8.190 nan 0.000 0.446 4 S N -0.550 115.215 115.700 0.109 0.000 2.387 4 S HA -0.250 4.220 4.470 -0.000 0.000 0.230 4 S C 2.066 176.712 174.600 0.077 0.000 1.035 4 S CA 1.782 60.031 58.200 0.082 0.000 1.014 4 S CB -0.338 62.892 63.200 0.051 0.000 0.836 4 S HN 0.644 nan 8.310 nan 0.000 0.466 5 A N 0.268 123.141 122.820 0.089 0.000 1.897 5 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 5 A C 1.908 179.539 177.584 0.077 0.000 1.181 5 A CA 1.341 53.419 52.037 0.068 0.000 0.620 5 A CB -0.943 18.099 19.000 0.070 0.000 0.821 5 A HN 0.672 nan 8.150 nan 0.000 0.443 6 F N 1.049 121.013 119.950 0.024 0.000 2.069 6 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 6 F C 1.831 177.657 175.800 0.043 0.000 1.113 6 F CA 1.950 59.968 58.000 0.029 0.000 1.214 6 F CB -0.446 38.570 39.000 0.026 0.000 0.978 6 F HN 0.135 nan 8.300 nan 0.000 0.474 7 L N 0.288 121.464 121.223 -0.078 0.000 2.089 7 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 7 L C 2.503 179.257 176.870 -0.193 0.000 1.079 7 L CA 1.831 56.575 54.840 -0.160 0.000 0.758 7 L CB -0.793 41.306 42.059 0.068 0.000 0.891 7 L HN 0.208 nan 8.230 nan 0.000 0.433 8 K N -0.446 119.881 120.400 -0.121 0.000 2.097 8 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 8 K C 2.195 178.728 176.600 -0.112 0.000 1.050 8 K CA 1.340 57.578 56.287 -0.082 0.000 0.938 8 K CB -0.002 32.476 32.500 -0.037 0.000 0.718 8 K HN 0.393 nan 8.250 nan 0.000 0.442 9 Q N -0.053 119.639 119.800 -0.181 0.000 2.062 9 Q HA 0.066 4.406 4.340 -0.000 0.000 0.196 9 Q C 0.336 176.197 176.000 -0.232 0.000 0.967 9 Q CA 0.685 56.388 55.803 -0.166 0.000 0.832 9 Q CB 0.156 28.818 28.738 -0.127 0.000 0.899 9 Q HN 0.150 nan 8.270 nan 0.000 0.442 10 A N 0.367 122.879 122.820 -0.514 0.000 2.310 10 A HA 0.392 4.712 4.320 -0.000 0.000 0.300 10 A C -1.081 176.448 177.584 -0.091 0.000 1.269 10 A CA -0.080 51.697 52.037 -0.434 0.000 0.909 10 A CB -0.632 17.828 19.000 -0.900 0.000 1.144 10 A HN 0.459 nan 8.150 nan 0.000 0.540 11 W N 0.000 121.201 121.300 -0.165 0.000 0.000 11 W HA 0.000 4.660 4.660 -0.000 0.000 0.000 11 W CA 0.000 57.287 57.345 -0.097 0.000 0.000 11 W CB 0.000 29.412 29.460 -0.079 0.000 0.000 11 W HN 0.000 nan 8.180 nan 0.000 0.000