============================================================================= 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 -2.015 -1.047 -4.446 -99.200 -91.000 PHE 12 1.000 -4.433 -1.610 0.900 -99.200 -91.000 TYR 13 0.840 3.834 2.771 1.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A20 ARG 4 HA 0.00 -0.03 0.21 -0.75 4.34 3.77 1nj0A20 ARG 4 HB2 0.00 -0.03 0.05 -0.04 1.90 1.88 1nj0A20 ARG 4 HB3 0.00 -0.03 -0.06 -0.04 1.80 1.68 1nj0A20 ARG 4 HG2 0.00 0.02 -0.04 -0.04 1.67 1.62 1nj0A20 ARG 4 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 1nj0A20 ARG 4 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1nj0A20 ARG 4 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1nj0A20 LYS 5 H -0.00 0.13 0.05 -0.55 8.42 8.04 1nj0A20 LYS 5 HA -0.01 0.08 0.50 -0.75 4.32 4.14 1nj0A20 LYS 5 HB2 -0.01 -0.01 0.28 -0.04 1.87 2.08 1nj0A20 LYS 5 HB3 0.01 0.02 0.08 -0.04 1.79 1.85 1nj0A20 LYS 5 HG2 -0.00 -0.01 -0.15 -0.04 1.46 1.26 1nj0A20 LYS 5 HG3 0.03 -0.00 -0.07 -0.04 1.46 1.38 1nj0A20 LYS 5 HD2 0.12 -0.04 -0.08 -0.04 1.69 1.65 1nj0A20 LYS 5 HD3 0.21 -0.06 -0.08 -0.04 1.68 1.70 1nj0A20 LYS 5 HE2 0.04 0.01 0.05 -0.04 2.99 3.06 1nj0A20 LYS 5 HE3 0.02 0.05 0.03 -0.04 2.99 3.05 1nj0A20 ARG 6 H -0.05 0.37 0.17 -0.55 8.46 8.39 1nj0A20 ARG 6 HA -0.19 0.18 0.83 -0.75 4.34 4.40 1nj0A20 ARG 6 HB2 -0.09 -0.05 0.22 -0.04 1.90 1.94 1nj0A20 ARG 6 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 1nj0A20 ARG 6 HG2 0.03 0.23 -0.27 -0.04 1.67 1.63 1nj0A20 ARG 6 HG3 -0.00 -0.09 -0.29 -0.04 1.67 1.25 1nj0A20 ARG 6 HD2 0.10 -0.03 -0.00 -0.04 3.22 3.24 1nj0A20 ARG 6 HD3 0.10 0.02 -0.04 -0.04 3.22 3.26 1nj0A20 ILE 7 H -0.36 0.24 0.04 -0.55 8.25 7.62 1nj0A20 ILE 7 HA -0.14 0.03 0.94 -0.75 4.18 4.26 1nj0A20 ILE 7 HB -0.23 0.03 0.14 -0.04 1.89 1.80 1nj0A20 ILE 7 HG12 -0.29 0.01 -0.10 -0.04 1.49 1.07 1nj0A20 ILE 7 HG13 0.01 -0.07 -0.23 -0.04 1.21 0.87 1nj0A20 ILE 7 HG23 -0.64 -0.00 -0.08 -0.04 0.93 0.17 1nj0A20 ILE 7 HD13 -0.10 0.02 -0.04 -0.04 0.88 0.72 1nj0A20 HIS 8 H -0.43 0.24 0.09 -0.55 8.41 7.76 1nj0A20 HIS 8 HA -0.08 0.13 0.75 -0.75 4.63 4.68 1nj0A20 HIS 8 HB2 -0.52 0.03 -0.03 -0.04 3.26 2.70 1nj0A20 HIS 8 HB3 0.06 0.02 -0.04 -0.04 3.20 3.20 1nj0A20 HIS 8 HD2 -0.13 0.05 -0.12 -0.04 6.97 6.72 1nj0A20 HIS 8 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.67 1nj0A20 ILE 9 H 0.10 0.24 0.10 -0.55 8.25 8.13 1nj0A20 ILE 9 HA 0.22 0.11 0.96 -0.75 4.18 4.72 1nj0A20 ILE 9 HB 0.06 0.04 0.11 -0.04 1.89 2.05 1nj0A20 ILE 9 HG12 -0.02 -0.06 -0.20 -0.04 1.49 1.17 1nj0A20 ILE 9 HG13 -0.00 0.05 -0.05 -0.04 1.21 1.16 1nj0A20 ILE 9 HG23 0.08 0.03 -0.08 -0.04 0.93 0.93 1nj0A20 ILE 9 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 1nj0A20 GLY 10 H 0.26 0.27 -0.01 -0.55 8.43 8.40 1nj0A20 GLY 10 HA2 0.10 0.22 0.73 -0.51 4.01 4.55 1nj0A20 GLY 10 HA3 0.09 0.10 0.33 -0.51 4.01 4.01 1nj0A20 PRO 11 HA 0.02 0.11 0.39 -0.51 4.44 4.46 1nj0A20 PRO 11 HB2 0.01 0.04 0.24 -0.04 2.28 2.52 1nj0A20 PRO 11 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1nj0A20 PRO 11 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1nj0A20 PRO 11 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1nj0A20 PRO 11 HD2 -0.00 0.12 0.11 -0.04 3.68 3.87 1nj0A20 PRO 11 HD3 0.02 0.13 0.20 -0.04 3.65 3.97 1nj0A20 GLY 12 H 0.04 0.72 0.28 -0.55 8.43 8.92 1nj0A20 GLY 12 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 1nj0A20 GLY 12 HA3 0.02 0.15 0.57 -0.51 4.01 4.25 1nj0A20 ARG 13 H 0.06 0.03 -0.69 -0.55 8.46 7.31 1nj0A20 ARG 13 HA 0.04 0.26 0.83 -0.75 4.34 4.71 1nj0A20 ARG 13 HB2 -0.07 0.00 0.10 -0.04 1.90 1.88 1nj0A20 ARG 13 HB3 -0.03 0.09 -0.05 -0.04 1.80 1.77 1nj0A20 ARG 13 HG2 0.02 -0.27 -0.25 -0.04 1.67 1.14 1nj0A20 ARG 13 HG3 -0.06 0.04 -0.04 -0.04 1.67 1.57 1nj0A20 ARG 13 HD2 0.01 0.00 -0.80 -0.04 3.22 2.39 1nj0A20 ARG 13 HD3 -0.00 0.00 -0.14 -0.04 3.22 3.04 1nj0A20 ALA 14 H 0.10 0.27 -0.17 -0.55 8.40 8.05 1nj0A20 ALA 14 HA 0.21 -0.03 0.53 -0.75 4.34 4.31 1nj0A20 ALA 14 HB3 0.10 0.02 0.08 -0.04 1.41 1.56 1nj0A20 PHE 15 H 0.32 0.26 0.27 -0.55 8.34 8.64 1nj0A20 PHE 15 HA 0.02 0.16 0.69 -0.75 4.62 4.74 1nj0A20 PHE 15 HB2 0.03 -0.03 0.16 -0.04 3.15 3.27 1nj0A20 PHE 15 HB3 0.03 0.04 -0.21 -0.04 3.06 2.88 1nj0A20 PHE 15 HD2 0.06 0.02 0.17 -0.04 7.28 7.50 1nj0A20 PHE 15 HE2 0.11 -0.09 -0.14 -0.04 7.38 7.22 1nj0A20 PHE 15 HZ 0.10 -0.04 -0.08 -0.04 7.32 7.26 1nj0A20 TYR 16 H 0.07 0.09 0.04 -0.55 8.29 7.94 1nj0A20 TYR 16 HA -0.37 0.22 0.96 -0.75 4.56 4.62 1nj0A20 TYR 16 HB2 -0.22 -0.12 0.12 -0.04 3.06 2.81 1nj0A20 TYR 16 HB3 -0.11 -0.03 0.13 -0.04 2.98 2.92 1nj0A20 TYR 16 HD2 -0.11 0.03 -0.10 -0.04 7.15 6.92 1nj0A20 TYR 16 HE2 -0.06 0.02 -0.18 -0.04 6.85 6.59 1nj0A20 THR 17 H -0.14 0.54 0.33 -0.55 8.28 8.46 1nj0A20 THR 17 HA -0.47 0.19 0.92 -0.75 4.39 4.28 1nj0A20 THR 17 HB -0.11 -0.20 0.02 -0.04 4.32 3.98 1nj0A20 THR 17 HG23 -0.10 0.04 -0.11 -0.04 1.22 1.00 1nj0A20 THR 18 H -0.24 0.22 0.07 -0.55 8.28 7.79 1nj0A20 THR 18 HA -0.00 0.17 0.86 -0.75 4.39 4.66 1nj0A20 THR 18 HB 0.02 0.05 0.16 -0.04 4.32 4.51 1nj0A20 THR 18 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.01 1nj0A20 LYS 19 H -0.07 0.05 -0.37 -0.55 8.42 7.48 1nj0A20 LYS 19 HA -0.02 0.27 0.66 -0.75 4.32 4.48 1nj0A20 LYS 19 HB2 -0.02 0.05 0.03 -0.04 1.87 1.89 1nj0A20 LYS 19 HB3 -0.04 0.06 -0.11 -0.04 1.79 1.66 1nj0A20 LYS 19 HG2 -0.08 -0.17 -0.04 -0.04 1.46 1.13 1nj0A20 LYS 19 HG3 -0.04 0.05 0.01 -0.04 1.46 1.44 1nj0A20 LYS 19 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 1nj0A20 LYS 19 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 1nj0A20 LYS 19 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1nj0A20 LYS 19 HE3 -0.08 -0.09 -0.01 -0.04 2.99 2.77