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 2hn7_1_C DATA FIRST_RESID 1 DATA SEQUENCE AIMPARFYPK 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 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 I N -0.300 120.279 120.570 0.015 0.000 3.021 2 I HA 0.564 4.734 4.170 0.000 0.000 0.303 2 I C 0.627 176.759 176.117 0.025 0.000 1.044 2 I CA -0.856 60.456 61.300 0.019 0.000 1.266 2 I CB 0.529 38.541 38.000 0.020 0.000 1.447 2 I HN 0.699 nan 8.210 nan 0.000 0.593 3 M N 2.050 121.669 119.600 0.031 0.000 2.252 3 M HA 0.231 4.711 4.480 0.000 0.000 0.333 3 M C -2.011 174.316 176.300 0.045 0.000 1.111 3 M CA -1.099 54.225 55.300 0.040 0.000 1.140 3 M CB -0.539 32.092 32.600 0.052 0.000 1.538 3 M HN 0.442 nan 8.290 nan 0.000 0.448 4 P HA 0.060 nan 4.420 nan 0.000 0.266 4 P C -1.058 176.277 177.300 0.058 0.000 1.195 4 P CA -0.130 62.998 63.100 0.048 0.000 0.768 4 P CB 0.322 32.054 31.700 0.052 0.000 0.838 5 A N 3.734 126.579 122.820 0.042 0.000 2.473 5 A HA 0.245 4.565 4.320 0.000 0.000 0.282 5 A C 0.438 178.043 177.584 0.035 0.000 1.163 5 A CA 0.299 52.359 52.037 0.039 0.000 0.827 5 A CB -0.889 18.122 19.000 0.018 0.000 1.098 5 A HN 0.539 nan 8.150 nan 0.000 0.515 6 R N 2.563 123.092 120.500 0.048 0.000 2.549 6 R HA 0.315 4.655 4.340 0.000 0.000 0.291 6 R C -1.631 174.614 176.300 -0.092 0.000 1.164 6 R CA -0.540 55.533 56.100 -0.044 0.000 0.973 6 R CB 0.743 31.014 30.300 -0.047 0.000 1.210 6 R HN 0.601 nan 8.270 nan 0.000 0.422 7 F N 5.199 124.978 119.950 -0.285 0.000 2.438 7 F HA 0.294 4.821 4.527 -0.000 0.000 0.360 7 F C -1.194 174.373 175.800 -0.388 0.000 1.118 7 F CA -0.331 57.536 58.000 -0.222 0.000 1.164 7 F CB 0.281 39.202 39.000 -0.132 0.000 1.131 7 F HN 0.454 nan 8.300 nan 0.000 0.527 8 Y N 7.036 127.113 120.300 -0.371 0.000 2.854 8 Y HA 0.335 4.885 4.550 0.000 0.000 0.330 8 Y C -1.894 173.603 175.900 -0.671 0.000 1.037 8 Y CA -2.572 55.266 58.100 -0.437 0.000 1.263 8 Y CB -0.091 38.259 38.460 -0.184 0.000 1.120 8 Y HN 0.461 nan 8.280 nan 0.000 0.532 9 P HA 0.036 nan 4.420 nan 0.000 0.265 9 P C -0.161 177.011 177.300 -0.215 0.000 1.193 9 P CA -0.086 62.578 63.100 -0.727 0.000 0.765 9 P CB 1.234 32.619 31.700 -0.526 0.000 0.823 10 K N 0.000 120.360 120.400 -0.066 0.000 2.780 10 K HA 0.000 4.320 4.320 0.000 0.000 0.191 10 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 10 K CB 0.000 32.514 32.500 0.024 0.000 1.064 10 K HN 0.000 nan 8.250 nan 0.000 0.543