============================================================================= 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 -1.947 -2.187 -2.786 -99.200 -91.000 PHE 12 1.000 -5.339 -2.536 3.502 -99.200 -91.000 TYR 13 0.840 4.080 3.381 1.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A17 ARG 4 HA -0.01 -0.05 0.19 -0.75 4.34 3.71 1nj0A17 ARG 4 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.90 1nj0A17 ARG 4 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 1nj0A17 ARG 4 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1nj0A17 ARG 4 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 1nj0A17 ARG 4 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 1nj0A17 ARG 4 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17 1nj0A17 LYS 5 H -0.03 0.06 0.10 -0.55 8.42 8.01 1nj0A17 LYS 5 HA -0.09 0.15 0.66 -0.75 4.32 4.29 1nj0A17 LYS 5 HB2 -0.06 -0.02 0.07 -0.04 1.87 1.82 1nj0A17 LYS 5 HB3 -0.04 -0.02 0.10 -0.04 1.79 1.79 1nj0A17 LYS 5 HG2 -0.08 -0.04 -0.13 -0.04 1.46 1.17 1nj0A17 LYS 5 HG3 -0.20 0.06 -0.14 -0.04 1.46 1.13 1nj0A17 LYS 5 HD2 -0.23 -0.07 -0.05 -0.04 1.69 1.30 1nj0A17 LYS 5 HD3 -0.07 0.00 -0.02 -0.04 1.68 1.55 1nj0A17 LYS 5 HE2 -0.32 -0.00 -0.18 -0.04 2.99 2.44 1nj0A17 LYS 5 HE3 -0.28 -0.01 -0.12 -0.04 2.99 2.54 1nj0A17 ARG 6 H -0.19 0.41 0.19 -0.55 8.46 8.32 1nj0A17 ARG 6 HA -0.13 0.13 0.94 -0.75 4.34 4.53 1nj0A17 ARG 6 HB2 -0.10 0.17 0.16 -0.04 1.90 2.09 1nj0A17 ARG 6 HB3 -0.26 -0.06 0.18 -0.04 1.80 1.62 1nj0A17 ARG 6 HG2 0.20 -0.04 -0.01 -0.04 1.67 1.78 1nj0A17 ARG 6 HG3 0.02 0.06 -0.25 -0.04 1.67 1.46 1nj0A17 ARG 6 HD2 0.15 -0.02 0.00 -0.04 3.22 3.31 1nj0A17 ARG 6 HD3 0.12 -0.06 -0.03 -0.04 3.22 3.21 1nj0A17 ILE 7 H -0.18 0.19 -0.05 -0.55 8.25 7.67 1nj0A17 ILE 7 HA -0.18 0.06 0.80 -0.75 4.18 4.11 1nj0A17 ILE 7 HB 0.04 0.01 0.12 -0.04 1.89 2.02 1nj0A17 ILE 7 HG12 0.20 0.00 -0.09 -0.04 1.49 1.56 1nj0A17 ILE 7 HG13 -0.14 -0.07 -0.22 -0.04 1.21 0.73 1nj0A17 ILE 7 HG23 0.22 -0.01 -0.12 -0.04 0.93 0.98 1nj0A17 ILE 7 HD13 0.06 0.01 -0.05 -0.04 0.88 0.87 1nj0A17 HIS 8 H -0.05 0.46 0.06 -0.55 8.41 8.34 1nj0A17 HIS 8 HA 0.07 0.12 0.87 -0.75 4.63 4.94 1nj0A17 HIS 8 HB2 0.12 0.03 0.13 -0.04 3.26 3.50 1nj0A17 HIS 8 HB3 0.02 -0.05 0.03 -0.04 3.20 3.15 1nj0A17 HIS 8 HD2 -0.06 -0.00 0.02 -0.04 6.97 6.87 1nj0A17 HIS 8 HE1 -0.02 0.01 -0.09 -0.04 7.75 7.61 1nj0A17 ILE 9 H 0.17 0.23 0.04 -0.55 8.25 8.14 1nj0A17 ILE 9 HA 0.18 0.33 0.79 -0.75 4.18 4.73 1nj0A17 ILE 9 HB 0.08 0.02 0.08 -0.04 1.89 2.02 1nj0A17 ILE 9 HG12 0.14 0.04 -0.14 -0.04 1.49 1.49 1nj0A17 ILE 9 HG13 0.14 -0.12 -0.78 -0.04 1.21 0.41 1nj0A17 ILE 9 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.81 1nj0A17 ILE 9 HD13 0.05 0.00 -0.10 -0.04 0.88 0.79 1nj0A17 GLY 10 H 0.16 0.20 0.08 -0.55 8.43 8.32 1nj0A17 GLY 10 HA2 0.06 0.24 0.81 -0.51 4.01 4.61 1nj0A17 GLY 10 HA3 0.08 0.09 0.38 -0.51 4.01 4.04 1nj0A17 PRO 11 HA 0.03 0.12 0.45 -0.51 4.44 4.53 1nj0A17 PRO 11 HB2 0.02 0.06 0.21 -0.04 2.28 2.53 1nj0A17 PRO 11 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1nj0A17 PRO 11 HG2 0.04 0.05 0.07 -0.04 2.03 2.15 1nj0A17 PRO 11 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1nj0A17 PRO 11 HD2 0.07 0.08 0.12 -0.04 3.68 3.91 1nj0A17 PRO 11 HD3 0.04 0.15 0.17 -0.04 3.65 3.96 1nj0A17 GLY 12 H 0.03 0.59 0.11 -0.55 8.43 8.62 1nj0A17 GLY 12 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 1nj0A17 GLY 12 HA3 0.01 0.16 0.61 -0.51 4.01 4.28 1nj0A17 ARG 13 H 0.06 0.08 -0.43 -0.55 8.46 7.61 1nj0A17 ARG 13 HA -0.06 0.28 0.80 -0.75 4.34 4.61 1nj0A17 ARG 13 HB2 0.39 -0.07 0.13 -0.04 1.90 2.32 1nj0A17 ARG 13 HB3 0.24 0.12 -0.04 -0.04 1.80 2.09 1nj0A17 ARG 13 HG2 0.11 -0.28 -0.26 -0.04 1.67 1.20 1nj0A17 ARG 13 HG3 0.16 0.07 -0.05 -0.04 1.67 1.81 1nj0A17 ARG 13 HD2 0.05 0.06 -0.91 -0.04 3.22 2.38 1nj0A17 ARG 13 HD3 0.06 0.08 -0.44 -0.04 3.22 2.87 1nj0A17 ALA 14 H -0.10 0.29 -0.15 -0.55 8.40 7.90 1nj0A17 ALA 14 HA 0.02 0.03 0.44 -0.75 4.34 4.08 1nj0A17 ALA 14 HB3 -0.05 0.02 0.14 -0.04 1.41 1.48 1nj0A17 PHE 15 H 0.19 0.55 0.60 -0.55 8.34 9.14 1nj0A17 PHE 15 HA 0.06 0.14 0.82 -0.75 4.62 4.89 1nj0A17 PHE 15 HB2 0.13 0.11 0.10 -0.04 3.15 3.45 1nj0A17 PHE 15 HB3 0.17 -0.07 0.28 -0.04 3.06 3.40 1nj0A17 PHE 15 HD2 0.06 0.01 -0.04 -0.04 7.28 7.28 1nj0A17 PHE 15 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 1nj0A17 PHE 15 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 1nj0A17 TYR 16 H 0.17 0.13 -0.40 -0.55 8.29 7.64 1nj0A17 TYR 16 HA -0.04 0.04 0.84 -0.75 4.56 4.65 1nj0A17 TYR 16 HB2 -0.00 -0.02 0.02 -0.04 3.06 3.02 1nj0A17 TYR 16 HB3 -0.01 0.00 0.14 -0.04 2.98 3.07 1nj0A17 TYR 16 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 1nj0A17 TYR 16 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.72 1nj0A17 THR 17 H -0.25 0.64 0.28 -0.55 8.28 8.41 1nj0A17 THR 17 HA -0.18 0.07 0.96 -0.75 4.39 4.48 1nj0A17 THR 17 HB -0.05 0.08 0.03 -0.04 4.32 4.34 1nj0A17 THR 17 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.05 1nj0A17 THR 18 H -0.22 0.08 0.09 -0.55 8.28 7.69 1nj0A17 THR 18 HA -0.20 0.04 0.68 -0.75 4.39 4.15 1nj0A17 THR 18 HB -0.10 -0.05 0.14 -0.04 4.32 4.27 1nj0A17 THR 18 HG23 -0.27 0.00 -0.07 -0.04 1.22 0.84 1nj0A17 LYS 19 H -0.06 0.03 0.02 -0.55 8.42 7.85 1nj0A17 LYS 19 HA -0.03 0.05 0.18 -0.75 4.32 3.76 1nj0A17 LYS 19 HB2 -0.03 -0.10 -0.32 -0.04 1.87 1.38 1nj0A17 LYS 19 HB3 -0.03 0.14 0.11 -0.04 1.79 1.97 1nj0A17 LYS 19 HG2 -0.01 0.01 0.03 -0.04 1.46 1.44 1nj0A17 LYS 19 HG3 -0.02 0.01 0.04 -0.04 1.46 1.45 1nj0A17 LYS 19 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 1nj0A17 LYS 19 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1nj0A17 LYS 19 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1nj0A17 LYS 19 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92