============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 5 0.900 -2.544 -0.478 -3.804 -99.200 -91.000 PHE 12 1.000 -5.690 -2.546 1.427 -99.200 -91.000 TYR 13 0.840 4.372 2.325 2.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A16 ARG 4 HA -0.02 -0.08 0.26 -0.75 4.34 3.75 1nj0A16 ARG 4 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.91 1nj0A16 ARG 4 HB3 -0.01 0.01 -0.05 -0.04 1.80 1.71 1nj0A16 ARG 4 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.63 1nj0A16 ARG 4 HG3 -0.01 0.00 0.05 -0.04 1.67 1.67 1nj0A16 ARG 4 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 1nj0A16 ARG 4 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.21 1nj0A16 LYS 5 H -0.03 0.21 0.19 -0.55 8.42 8.23 1nj0A16 LYS 5 HA -0.06 0.21 0.62 -0.75 4.32 4.34 1nj0A16 LYS 5 HB2 -0.13 0.19 0.42 -0.04 1.87 2.31 1nj0A16 LYS 5 HB3 -0.07 -0.02 -0.26 -0.04 1.79 1.39 1nj0A16 LYS 5 HG2 -0.08 -0.02 -0.17 -0.04 1.46 1.15 1nj0A16 LYS 5 HG3 -0.15 -0.05 -0.31 -0.04 1.46 0.91 1nj0A16 LYS 5 HD2 -0.10 -0.00 -0.08 -0.04 1.69 1.46 1nj0A16 LYS 5 HD3 -0.21 -0.06 -0.05 -0.04 1.68 1.31 1nj0A16 LYS 5 HE2 -0.09 -0.18 0.04 -0.04 2.99 2.73 1nj0A16 LYS 5 HE3 -0.06 0.07 -0.07 -0.04 2.99 2.89 1nj0A16 ARG 6 H -0.15 0.46 0.10 -0.55 8.46 8.32 1nj0A16 ARG 6 HA -0.13 0.04 0.59 -0.75 4.34 4.09 1nj0A16 ARG 6 HB2 -0.02 -0.02 -0.06 -0.04 1.90 1.76 1nj0A16 ARG 6 HB3 0.01 0.01 -0.03 -0.04 1.80 1.74 1nj0A16 ARG 6 HG2 0.01 0.15 0.32 -0.04 1.67 2.11 1nj0A16 ARG 6 HG3 0.02 -0.03 -0.16 -0.04 1.67 1.46 1nj0A16 ARG 6 HD2 0.09 -0.03 -0.02 -0.04 3.22 3.21 1nj0A16 ARG 6 HD3 0.35 -0.01 -0.02 -0.04 3.22 3.50 1nj0A16 ILE 7 H -0.30 0.19 0.14 -0.55 8.25 7.73 1nj0A16 ILE 7 HA -0.28 0.38 1.16 -0.75 4.18 4.69 1nj0A16 ILE 7 HB -0.08 0.01 0.08 -0.04 1.89 1.86 1nj0A16 ILE 7 HG12 -0.54 -0.01 -0.10 -0.04 1.49 0.80 1nj0A16 ILE 7 HG13 -0.31 -0.12 -0.46 -0.04 1.21 0.27 1nj0A16 ILE 7 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 1nj0A16 ILE 7 HD13 -0.11 0.02 -0.06 -0.04 0.88 0.68 1nj0A16 HIS 8 H -0.01 0.39 0.05 -0.55 8.41 8.30 1nj0A16 HIS 8 HA 0.08 0.11 0.76 -0.75 4.63 4.82 1nj0A16 HIS 8 HB2 0.16 0.00 0.03 -0.04 3.26 3.42 1nj0A16 HIS 8 HB3 0.05 -0.00 0.02 -0.04 3.20 3.22 1nj0A16 HIS 8 HD2 -0.17 0.01 -0.08 -0.04 6.97 6.69 1nj0A16 HIS 8 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.61 1nj0A16 ILE 9 H 0.16 0.22 0.06 -0.55 8.25 8.14 1nj0A16 ILE 9 HA 0.14 0.33 0.95 -0.75 4.18 4.84 1nj0A16 ILE 9 HB 0.07 0.01 0.15 -0.04 1.89 2.08 1nj0A16 ILE 9 HG12 0.06 0.03 -0.08 -0.04 1.49 1.46 1nj0A16 ILE 9 HG13 0.11 0.02 -0.22 -0.04 1.21 1.08 1nj0A16 ILE 9 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.86 1nj0A16 ILE 9 HD13 0.11 -0.01 -0.29 -0.04 0.88 0.66 1nj0A16 GLY 10 H 0.13 0.28 0.06 -0.55 8.43 8.35 1nj0A16 GLY 10 HA2 0.06 0.25 0.85 -0.51 4.01 4.66 1nj0A16 GLY 10 HA3 0.08 0.08 0.35 -0.51 4.01 4.02 1nj0A16 PRO 11 HA 0.02 0.12 0.44 -0.51 4.44 4.51 1nj0A16 PRO 11 HB2 0.02 0.06 0.22 -0.04 2.28 2.54 1nj0A16 PRO 11 HB3 0.02 0.04 0.12 -0.04 2.02 2.17 1nj0A16 PRO 11 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 1nj0A16 PRO 11 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 1nj0A16 PRO 11 HD2 0.06 0.09 0.12 -0.04 3.68 3.91 1nj0A16 PRO 11 HD3 0.04 0.15 0.16 -0.04 3.65 3.96 1nj0A16 GLY 12 H 0.02 0.68 0.06 -0.55 8.43 8.65 1nj0A16 GLY 12 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 1nj0A16 GLY 12 HA3 0.00 0.18 0.67 -0.51 4.01 4.35 1nj0A16 ARG 13 H 0.04 0.03 -0.42 -0.55 8.46 7.56 1nj0A16 ARG 13 HA -0.08 0.27 0.82 -0.75 4.34 4.60 1nj0A16 ARG 13 HB2 0.31 -0.03 0.09 -0.04 1.90 2.23 1nj0A16 ARG 13 HB3 0.23 0.11 -0.04 -0.04 1.80 2.06 1nj0A16 ARG 13 HG2 0.09 -0.30 -0.20 -0.04 1.67 1.22 1nj0A16 ARG 13 HG3 0.13 0.07 -0.06 -0.04 1.67 1.76 1nj0A16 ARG 13 HD2 0.04 0.05 -0.90 -0.04 3.22 2.37 1nj0A16 ARG 13 HD3 0.05 0.06 -0.53 -0.04 3.22 2.76 1nj0A16 ALA 14 H -0.16 0.27 -0.08 -0.55 8.40 7.89 1nj0A16 ALA 14 HA -0.01 0.04 0.61 -0.75 4.34 4.23 1nj0A16 ALA 14 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 1nj0A16 PHE 15 H 0.16 0.49 0.33 -0.55 8.34 8.77 1nj0A16 PHE 15 HA 0.06 0.20 0.85 -0.75 4.62 4.98 1nj0A16 PHE 15 HB2 0.17 0.15 0.23 -0.04 3.15 3.66 1nj0A16 PHE 15 HB3 0.15 -0.02 0.21 -0.04 3.06 3.36 1nj0A16 PHE 15 HD2 0.08 0.05 -0.10 -0.04 7.28 7.28 1nj0A16 PHE 15 HE2 0.04 -0.03 -0.07 -0.04 7.38 7.27 1nj0A16 PHE 15 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.23 1nj0A16 TYR 16 H 0.15 0.18 -0.13 -0.55 8.29 7.95 1nj0A16 TYR 16 HA -0.02 0.04 0.79 -0.75 4.56 4.62 1nj0A16 TYR 16 HB2 -0.01 -0.03 0.07 -0.04 3.06 3.05 1nj0A16 TYR 16 HB3 -0.01 0.04 0.20 -0.04 2.98 3.17 1nj0A16 TYR 16 HD2 -0.01 -0.00 0.00 -0.04 7.15 7.10 1nj0A16 TYR 16 HE2 -0.01 0.05 -0.02 -0.04 6.85 6.82 1nj0A16 THR 17 H -0.21 0.53 0.15 -0.55 8.28 8.20 1nj0A16 THR 17 HA -0.07 0.22 0.91 -0.75 4.39 4.69 1nj0A16 THR 17 HB -0.05 -0.04 0.21 -0.04 4.32 4.40 1nj0A16 THR 17 HG23 0.04 0.01 -0.06 -0.04 1.22 1.18 1nj0A16 THR 18 H -0.49 0.21 -0.18 -0.55 8.28 7.27 1nj0A16 THR 18 HA -0.22 0.04 0.76 -0.75 4.39 4.22 1nj0A16 THR 18 HB -0.19 0.02 -0.01 -0.04 4.32 4.10 1nj0A16 THR 18 HG23 -1.18 -0.02 -0.13 -0.04 1.22 -0.15 1nj0A16 LYS 19 H -0.08 0.09 0.04 -0.55 8.42 7.92 1nj0A16 LYS 19 HA -0.03 0.12 0.18 -0.75 4.32 3.84 1nj0A16 LYS 19 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 1nj0A16 LYS 19 HB3 -0.03 0.20 0.08 -0.04 1.79 2.00 1nj0A16 LYS 19 HG2 -0.03 0.09 -0.01 -0.04 1.46 1.48 1nj0A16 LYS 19 HG3 -0.03 -0.11 0.01 -0.04 1.46 1.29 1nj0A16 LYS 19 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1nj0A16 LYS 19 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 1nj0A16 LYS 19 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1nj0A16 LYS 19 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92