============================================================================= 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 -2.856 -2.007 -3.245 -99.200 -91.000 PHE 12 1.000 -6.013 -1.989 2.784 -99.200 -91.000 TYR 13 0.840 3.624 3.273 1.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A6 ARG 4 HA 0.00 -0.07 0.22 -0.75 4.34 3.73 1nj0A6 ARG 4 HB2 0.01 -0.01 0.01 -0.04 1.90 1.87 1nj0A6 ARG 4 HB3 0.00 0.00 0.03 -0.04 1.80 1.79 1nj0A6 ARG 4 HG2 0.00 -0.01 0.06 -0.04 1.67 1.68 1nj0A6 ARG 4 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 1nj0A6 ARG 4 HD2 0.00 -0.01 0.07 -0.04 3.22 3.24 1nj0A6 ARG 4 HD3 0.00 -0.01 0.03 -0.04 3.22 3.21 1nj0A6 LYS 5 H -0.01 0.21 0.16 -0.55 8.42 8.24 1nj0A6 LYS 5 HA -0.00 0.10 0.37 -0.75 4.32 4.03 1nj0A6 LYS 5 HB2 0.02 0.23 0.38 -0.04 1.87 2.45 1nj0A6 LYS 5 HB3 0.02 0.16 -0.05 -0.04 1.79 1.88 1nj0A6 LYS 5 HG2 -0.03 -0.04 -0.23 -0.04 1.46 1.12 1nj0A6 LYS 5 HG3 -0.03 -0.04 -0.22 -0.04 1.46 1.13 1nj0A6 LYS 5 HD2 0.04 0.12 -0.21 -0.04 1.69 1.60 1nj0A6 LYS 5 HD3 0.02 -0.00 -0.13 -0.04 1.68 1.53 1nj0A6 LYS 5 HE2 0.24 -0.03 -0.19 -0.04 2.99 2.98 1nj0A6 LYS 5 HE3 0.14 -0.06 -0.04 -0.04 2.99 2.99 1nj0A6 ARG 6 H -0.05 0.61 0.18 -0.55 8.46 8.64 1nj0A6 ARG 6 HA -0.16 0.12 0.86 -0.75 4.34 4.40 1nj0A6 ARG 6 HB2 -0.06 0.01 0.06 -0.04 1.90 1.87 1nj0A6 ARG 6 HB3 -0.22 0.01 0.11 -0.04 1.80 1.66 1nj0A6 ARG 6 HG2 0.12 -0.01 0.04 -0.04 1.67 1.78 1nj0A6 ARG 6 HG3 0.01 0.11 -0.11 -0.04 1.67 1.64 1nj0A6 ARG 6 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.16 1nj0A6 ARG 6 HD3 0.12 -0.02 -0.02 -0.04 3.22 3.27 1nj0A6 ILE 7 H -0.30 0.20 0.04 -0.55 8.25 7.64 1nj0A6 ILE 7 HA -0.38 0.23 1.08 -0.75 4.18 4.36 1nj0A6 ILE 7 HB -0.38 0.02 0.10 -0.04 1.89 1.58 1nj0A6 ILE 7 HG12 -0.80 0.02 -0.12 -0.04 1.49 0.55 1nj0A6 ILE 7 HG13 -0.30 -0.05 -0.39 -0.04 1.21 0.42 1nj0A6 ILE 7 HG23 -1.43 -0.01 -0.09 -0.04 0.93 -0.65 1nj0A6 ILE 7 HD13 -0.15 0.02 -0.09 -0.04 0.88 0.61 1nj0A6 HIS 8 H -0.13 0.61 0.07 -0.55 8.41 8.41 1nj0A6 HIS 8 HA 0.00 0.16 0.95 -0.75 4.63 4.99 1nj0A6 HIS 8 HB2 0.23 0.01 0.09 -0.04 3.26 3.55 1nj0A6 HIS 8 HB3 0.09 0.01 -0.00 -0.04 3.20 3.26 1nj0A6 HIS 8 HD2 -0.02 0.13 -0.17 -0.04 6.97 6.87 1nj0A6 HIS 8 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.61 1nj0A6 ILE 9 H 0.09 0.24 0.13 -0.55 8.25 8.16 1nj0A6 ILE 9 HA 0.03 0.14 0.95 -0.75 4.18 4.55 1nj0A6 ILE 9 HB 0.01 0.05 -0.04 -0.04 1.89 1.86 1nj0A6 ILE 9 HG12 0.03 0.02 0.16 -0.04 1.49 1.65 1nj0A6 ILE 9 HG13 0.01 0.02 -0.01 -0.04 1.21 1.19 1nj0A6 ILE 9 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 1nj0A6 ILE 9 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.71 1nj0A6 GLY 10 H -0.02 0.12 0.00 -0.55 8.43 7.99 1nj0A6 GLY 10 HA2 0.02 0.23 0.77 -0.51 4.01 4.52 1nj0A6 GLY 10 HA3 0.03 0.10 0.30 -0.51 4.01 3.94 1nj0A6 PRO 11 HA -0.01 0.09 0.41 -0.51 4.44 4.42 1nj0A6 PRO 11 HB2 -0.00 0.05 0.23 -0.04 2.28 2.51 1nj0A6 PRO 11 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1nj0A6 PRO 11 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1nj0A6 PRO 11 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1nj0A6 PRO 11 HD2 0.02 0.13 0.10 -0.04 3.68 3.89 1nj0A6 PRO 11 HD3 0.02 0.14 0.20 -0.04 3.65 3.97 1nj0A6 GLY 12 H -0.03 0.56 0.40 -0.55 8.43 8.81 1nj0A6 GLY 12 HA2 -0.05 0.01 0.32 -0.51 4.01 3.79 1nj0A6 GLY 12 HA3 -0.04 0.11 0.47 -0.51 4.01 4.04 1nj0A6 ARG 13 H -0.10 0.05 -0.65 -0.55 8.46 7.21 1nj0A6 ARG 13 HA -0.34 0.27 0.83 -0.75 4.34 4.34 1nj0A6 ARG 13 HB2 -0.61 0.01 0.06 -0.04 1.90 1.31 1nj0A6 ARG 13 HB3 -0.28 0.09 -0.07 -0.04 1.80 1.50 1nj0A6 ARG 13 HG2 -0.07 -0.28 -0.46 -0.04 1.67 0.82 1nj0A6 ARG 13 HG3 0.03 0.02 -0.07 -0.04 1.67 1.61 1nj0A6 ARG 13 HD2 -0.01 0.00 -0.10 -0.04 3.22 3.07 1nj0A6 ARG 13 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.11 1nj0A6 ALA 14 H -0.22 0.26 -0.18 -0.55 8.40 7.71 1nj0A6 ALA 14 HA -0.08 0.01 0.49 -0.75 4.34 4.00 1nj0A6 ALA 14 HB3 -0.04 0.01 0.11 -0.04 1.41 1.46 1nj0A6 PHE 15 H 0.02 0.61 0.43 -0.55 8.34 8.85 1nj0A6 PHE 15 HA 0.05 0.19 0.84 -0.75 4.62 4.94 1nj0A6 PHE 15 HB2 0.10 0.16 0.30 -0.04 3.15 3.66 1nj0A6 PHE 15 HB3 0.08 -0.04 0.23 -0.04 3.06 3.28 1nj0A6 PHE 15 HD2 0.07 0.01 -0.05 -0.04 7.28 7.26 1nj0A6 PHE 15 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.28 1nj0A6 PHE 15 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 1nj0A6 TYR 16 H 0.19 0.21 -0.37 -0.55 8.29 7.77 1nj0A6 TYR 16 HA -0.02 0.04 0.79 -0.75 4.56 4.61 1nj0A6 TYR 16 HB2 0.00 -0.05 0.01 -0.04 3.06 2.99 1nj0A6 TYR 16 HB3 0.00 0.03 0.12 -0.04 2.98 3.09 1nj0A6 TYR 16 HD2 -0.01 0.02 -0.23 -0.04 7.15 6.88 1nj0A6 TYR 16 HE2 -0.01 0.00 -0.11 -0.04 6.85 6.69 1nj0A6 THR 17 H 0.08 0.44 0.16 -0.55 8.28 8.41 1nj0A6 THR 17 HA 0.12 0.12 0.90 -0.75 4.39 4.77 1nj0A6 THR 17 HB 0.07 0.01 -0.10 -0.04 4.32 4.27 1nj0A6 THR 17 HG23 -0.01 -0.02 0.16 -0.04 1.22 1.31 1nj0A6 THR 18 H 0.10 0.14 0.07 -0.55 8.28 8.03 1nj0A6 THR 18 HA 0.08 0.10 0.68 -0.75 4.39 4.50 1nj0A6 THR 18 HB 0.07 0.05 0.08 -0.04 4.32 4.48 1nj0A6 THR 18 HG23 0.17 -0.01 -0.10 -0.04 1.22 1.24 1nj0A6 LYS 19 H 0.03 0.29 0.12 -0.55 8.42 8.30 1nj0A6 LYS 19 HA 0.02 0.20 0.73 -0.75 4.32 4.52 1nj0A6 LYS 19 HB2 0.01 0.25 0.14 -0.04 1.87 2.24 1nj0A6 LYS 19 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 1nj0A6 LYS 19 HG2 0.01 0.06 -0.29 -0.04 1.46 1.21 1nj0A6 LYS 19 HG3 0.01 -0.08 -0.09 -0.04 1.46 1.26 1nj0A6 LYS 19 HD2 0.01 0.08 -0.18 -0.04 1.69 1.55 1nj0A6 LYS 19 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 1nj0A6 LYS 19 HE2 0.00 0.02 -0.11 -0.04 2.99 2.86 1nj0A6 LYS 19 HE3 0.00 -0.05 -0.18 -0.04 2.99 2.72