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 1kz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE RQIKIFFQNR RMKFKK 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 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 1 R C 0.000 176.285 176.300 -0.025 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.306 30.300 0.009 0.000 0.687 2 Q N -1.873 117.927 119.800 -0.001 0.000 2.360 2 Q HA 0.075 4.290 4.340 -0.209 0.000 0.178 2 Q C 0.593 176.636 176.000 0.071 0.000 0.673 2 Q CA 0.752 56.516 55.803 -0.065 0.000 0.896 2 Q CB 2.053 30.805 28.738 0.025 0.000 1.234 2 Q HN -0.452 7.843 8.270 0.040 0.000 0.416 3 I N -1.297 119.423 120.570 0.250 0.000 2.147 3 I HA -0.511 3.997 4.170 0.564 0.000 0.245 3 I C 1.517 177.825 176.117 0.320 0.000 1.059 3 I CA 3.281 64.797 61.300 0.361 0.000 1.320 3 I CB -0.812 37.314 38.000 0.210 0.000 1.021 3 I HN -0.095 8.231 8.210 0.193 0.000 0.415 4 K N -0.812 119.703 120.400 0.192 0.000 2.103 4 K HA -0.121 4.363 4.320 0.273 0.000 0.204 4 K C 1.951 178.633 176.600 0.137 0.000 1.052 4 K CA 2.948 59.344 56.287 0.182 0.000 0.945 4 K CB -1.154 31.399 32.500 0.089 0.000 0.722 4 K HN -0.121 8.208 8.250 0.136 0.002 0.443 5 I N -0.149 120.425 120.570 0.007 0.000 2.399 5 I HA -0.321 3.810 4.170 -0.065 0.000 0.254 5 I C 2.662 178.683 176.117 -0.160 0.000 1.146 5 I CA 1.199 62.422 61.300 -0.128 0.000 1.412 5 I CB -1.433 36.397 38.000 -0.284 0.000 1.076 5 I HN -0.138 7.977 8.210 -0.002 0.094 0.432 6 F N -1.751 118.220 119.950 0.035 0.000 2.293 6 F HA -0.310 4.195 4.527 -0.036 0.000 0.297 6 F C 0.434 176.202 175.800 -0.053 0.000 1.089 6 F CA 3.595 61.576 58.000 -0.031 0.000 1.377 6 F CB -0.311 38.648 39.000 -0.069 0.000 1.051 6 F HN 0.264 8.463 8.300 0.087 0.152 0.511 7 F N -2.540 117.499 119.950 0.149 0.000 2.243 7 F HA -0.270 4.279 4.527 0.038 0.000 0.287 7 F C 1.642 177.446 175.800 0.007 0.000 1.067 7 F CA 1.668 59.698 58.000 0.050 0.000 1.304 7 F CB 1.448 40.465 39.000 0.030 0.000 1.087 7 F HN -0.495 7.881 8.300 0.372 0.148 0.513 8 Q N -0.637 119.308 119.800 0.241 0.000 2.242 8 Q HA -0.550 3.850 4.340 0.100 0.000 0.211 8 Q C 1.883 177.949 176.000 0.111 0.000 0.992 8 Q CA 3.454 59.330 55.803 0.121 0.000 0.889 8 Q CB -0.653 28.125 28.738 0.067 0.000 0.913 8 Q HN 1.168 9.430 8.270 0.249 0.157 0.422 9 N N -2.573 116.187 118.700 0.100 0.000 2.588 9 N HA -0.275 4.507 4.740 0.070 0.000 0.190 9 N C 0.811 176.406 175.510 0.142 0.000 1.094 9 N CA 2.106 55.209 53.050 0.088 0.000 0.921 9 N CB 0.034 38.556 38.487 0.058 0.000 0.959 9 N HN -0.608 7.804 8.380 0.100 0.028 0.448 10 R N -5.220 115.370 120.500 0.151 0.000 2.541 10 R HA 0.200 4.731 4.340 0.318 0.000 0.332 10 R C -0.300 175.963 176.300 -0.062 0.000 0.951 10 R CA -0.594 55.580 56.100 0.124 0.000 1.136 10 R CB 0.850 31.164 30.300 0.025 0.000 1.449 10 R HN 0.339 8.457 8.270 0.160 0.249 0.531 11 R N -1.632 118.908 120.500 0.068 0.000 2.144 11 R HA 0.253 4.534 4.340 -0.098 0.000 0.195 11 R C 0.872 177.255 176.300 0.137 0.000 1.077 11 R CA 1.367 57.481 56.100 0.024 0.000 1.120 11 R CB 1.148 31.443 30.300 -0.008 0.000 1.060 11 R HN -0.045 8.140 8.270 0.122 0.158 0.520 12 M N -3.498 116.172 119.600 0.116 0.000 2.287 12 M HA 0.099 4.636 4.480 0.094 0.000 0.266 12 M C 1.679 178.056 176.300 0.128 0.000 1.079 12 M CA 3.001 58.362 55.300 0.102 0.000 1.146 12 M CB 0.811 33.449 32.600 0.062 0.000 1.374 12 M HN -0.315 7.925 8.290 0.102 0.111 0.435 13 K N -1.276 119.216 120.400 0.152 0.000 2.439 13 K HA -0.194 4.181 4.320 0.091 0.000 0.197 13 K C 1.648 178.364 176.600 0.194 0.000 1.041 13 K CA 1.271 57.644 56.287 0.142 0.000 0.970 13 K CB -1.461 31.123 32.500 0.140 0.000 0.773 13 K HN -0.519 7.823 8.250 0.154 0.000 0.479 14 F N -1.259 118.711 119.950 0.034 0.000 2.558 14 F HA -0.136 4.410 4.527 0.032 0.000 0.298 14 F C 0.188 176.001 175.800 0.022 0.000 1.119 14 F CA 1.627 59.647 58.000 0.032 0.000 1.451 14 F CB 0.636 39.662 39.000 0.043 0.000 1.091 14 F HN -0.137 8.296 8.300 0.389 0.100 0.563 15 K N -3.881 116.605 120.400 0.143 0.000 2.553 15 K HA 0.052 4.385 4.320 0.021 0.000 0.205 15 K C -0.361 176.265 176.600 0.042 0.000 1.168 15 K CA -0.387 55.939 56.287 0.066 0.000 1.043 15 K CB 1.142 33.696 32.500 0.091 0.000 0.967 15 K HN -0.426 7.743 8.250 0.173 0.184 0.585 16 K N 0.000 120.429 120.400 0.049 0.000 2.780 16 K HA 0.000 4.340 4.320 0.034 0.000 0.191 16 K CA 0.000 56.306 56.287 0.032 0.000 0.838 16 K CB 0.000 32.522 32.500 0.037 0.000 1.064 16 K HN 0.000 8.170 8.250 0.070 0.122 0.543