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 1niz_1_A DATA FIRST_RESID 5 DATA SEQUENCE KRIHIGPGRA FYTT 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 5 K HA 0.000 4.285 4.320 -0.059 0.000 0.191 5 K C 0.000 176.574 176.600 -0.044 0.000 0.988 5 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 5 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 6 R N 1.611 122.076 120.500 -0.059 0.000 2.518 6 R HA 0.332 4.692 4.340 0.034 0.000 0.287 6 R C -2.292 174.029 176.300 0.035 0.000 1.135 6 R CA 0.430 56.548 56.100 0.031 0.000 0.967 6 R CB 3.139 33.488 30.300 0.082 0.000 1.212 6 R HN 0.530 8.732 8.270 -0.114 0.000 0.422 7 I N 3.211 123.779 120.570 -0.003 0.000 2.406 7 I HA 0.251 4.419 4.170 -0.004 0.000 0.290 7 I C -0.957 175.139 176.117 -0.034 0.000 0.999 7 I CA -0.827 60.462 61.300 -0.019 0.000 1.124 7 I CB 1.878 39.820 38.000 -0.095 0.000 1.289 7 I HN 0.199 8.367 8.210 -0.070 0.000 0.441 8 H N 7.647 126.788 119.070 0.118 0.000 2.877 8 H HA 0.337 4.954 4.556 0.102 0.000 0.347 8 H C -1.974 173.488 175.328 0.223 0.000 1.042 8 H CA -0.991 55.149 56.048 0.154 0.000 1.276 8 H CB 3.252 33.093 29.762 0.132 0.000 1.681 8 H HN 0.153 8.551 8.280 0.373 0.106 0.521 9 I N 2.582 123.294 120.570 0.236 0.000 2.517 9 I HA 0.285 4.758 4.170 0.196 -0.185 0.280 9 I C -0.204 175.997 176.117 0.141 0.000 1.061 9 I CA -0.345 61.062 61.300 0.178 0.000 1.091 9 I CB 1.019 39.090 38.000 0.118 0.000 1.205 9 I HN 0.268 8.572 8.210 0.158 0.000 0.459 10 G N 7.160 116.054 108.800 0.158 0.000 3.019 10 G HA2 0.513 4.534 3.960 0.100 0.000 0.152 10 G HA3 0.513 4.562 3.960 0.148 0.000 0.152 10 G C -2.213 172.731 174.900 0.073 0.000 1.320 10 G CA -1.066 44.106 45.100 0.120 0.000 1.013 10 G HN -0.211 8.194 8.290 0.190 0.000 0.593 11 P HA -0.023 4.415 4.420 0.030 0.000 0.235 11 P C -0.672 176.640 177.300 0.020 0.000 1.765 11 P CA -0.580 62.542 63.100 0.037 0.000 1.034 11 P CB -1.839 29.883 31.700 0.037 0.000 1.984 12 G N 1.706 110.511 108.800 0.008 0.000 2.142 12 G HA2 -0.347 3.598 3.960 -0.025 0.000 0.225 12 G HA3 -0.347 3.599 3.960 -0.022 0.000 0.225 12 G C -1.076 173.784 174.900 -0.065 0.000 1.015 12 G CA 0.136 45.223 45.100 -0.023 0.000 0.716 12 G HN 0.395 8.633 8.290 0.018 0.063 0.508 13 R N -1.479 118.988 120.500 -0.054 0.000 2.937 13 R HA 0.149 4.288 4.340 -0.334 0.000 0.264 13 R C -1.309 174.819 176.300 -0.286 0.000 1.334 13 R CA -2.815 53.164 56.100 -0.202 0.000 1.516 13 R CB -1.865 28.479 30.300 0.073 0.000 1.187 13 R HN -0.668 7.501 8.270 0.009 0.107 0.609 14 A N 2.811 125.447 122.820 -0.306 0.000 2.898 14 A HA -0.093 4.208 4.320 -0.032 0.000 0.288 14 A C -1.052 176.400 177.584 -0.221 0.000 1.771 14 A CA 0.481 52.417 52.037 -0.169 0.000 1.383 14 A CB -0.964 17.964 19.000 -0.120 0.000 1.028 14 A HN 0.181 8.159 8.150 -0.286 0.000 0.595 15 F N 2.685 122.709 119.950 0.124 0.000 2.975 15 F HA 0.034 4.609 4.527 0.081 0.000 0.311 15 F C -1.137 174.763 175.800 0.167 0.000 1.239 15 F CA -1.702 56.367 58.000 0.115 0.000 1.282 15 F CB 0.577 39.627 39.000 0.083 0.000 1.071 15 F HN -0.027 8.370 8.300 0.195 0.020 0.516 16 Y N 3.043 123.448 120.300 0.176 0.000 2.452 16 Y HA 0.044 4.690 4.550 0.160 0.000 0.348 16 Y C -0.704 175.262 175.900 0.110 0.000 0.985 16 Y CA -0.450 57.729 58.100 0.132 0.000 1.214 16 Y CB 0.302 38.805 38.460 0.072 0.000 1.136 16 Y HN -0.444 7.952 8.280 0.323 0.078 0.523 17 T N 8.631 123.064 114.554 -0.203 0.000 2.965 17 T HA 0.407 4.759 4.350 0.002 0.000 0.306 17 T C -0.508 174.038 174.700 -0.257 0.000 0.991 17 T CA -1.452 60.577 62.100 -0.119 0.000 1.001 17 T CB 2.041 70.913 68.868 0.007 0.000 0.984 17 T HN 0.426 8.499 8.240 -0.278 0.000 0.446 18 T N 0.000 114.425 114.554 -0.214 0.000 3.816 18 T HA 0.000 4.218 4.350 -0.220 0.000 0.228 18 T CA 0.000 62.007 62.100 -0.155 0.000 1.349 18 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 18 T HN 0.000 8.185 8.240 -0.092 0.000 0.658