============================================================================= 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. PHE 14 1.000 1.344 -3.023 -3.908 -99.200 -91.000 HIS 19 0.900 -14.145 -2.571 -1.848 -99.200 -91.000 PHE 20 1.000 -11.422 -5.822 -7.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w9nA17 ALA 2 H -0.00 0.05 0.08 -0.55 8.40 7.99 1w9nA17 ALA 2 HA -0.00 0.02 0.05 -0.75 4.34 3.66 1w9nA17 ALA 2 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.39 1w9nA17 ILE 4 H -0.00 0.13 0.07 -0.55 8.25 7.90 1w9nA17 ILE 4 HA -0.00 -0.01 0.15 -0.75 4.18 3.57 1w9nA17 ILE 4 HB -0.00 0.02 0.16 -0.04 1.89 2.03 1w9nA17 ILE 4 HG12 -0.00 0.00 0.05 -0.04 1.49 1.50 1w9nA17 ILE 4 HG13 -0.00 0.02 0.05 -0.04 1.21 1.23 1w9nA17 ILE 4 HG23 -0.00 -0.01 0.09 -0.04 0.93 0.97 1w9nA17 ILE 4 HD13 -0.00 -0.00 0.04 -0.04 0.88 0.87 1w9nA17 VAL 5 H -0.00 0.06 -0.13 -0.55 8.24 7.62 1w9nA17 VAL 5 HA -0.00 0.15 0.48 -0.75 4.13 4.00 1w9nA17 VAL 5 HB -0.00 0.03 -0.07 -0.04 2.12 2.04 1w9nA17 VAL 5 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.00 1w9nA17 VAL 5 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 1w9nA17 LYS 6 H -0.00 0.62 0.00 -0.55 8.42 8.49 1w9nA17 LYS 6 HA 0.00 0.21 0.65 -0.75 4.32 4.42 1w9nA17 LYS 6 HB2 0.00 0.00 0.05 -0.04 1.87 1.88 1w9nA17 LYS 6 HB3 -0.00 -0.03 -0.13 -0.04 1.79 1.59 1w9nA17 LYS 6 HG2 0.00 0.24 0.06 -0.04 1.46 1.72 1w9nA17 LYS 6 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1w9nA17 LYS 6 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1w9nA17 LYS 6 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1w9nA17 LYS 6 HE2 -0.00 0.04 0.05 -0.04 2.99 3.03 1w9nA17 LYS 6 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.99 1w9nA17 ILE 9 H 0.01 0.14 -0.01 -0.55 8.25 7.84 1w9nA17 ILE 9 HA 0.02 -0.08 0.09 -0.75 4.18 3.46 1w9nA17 ILE 9 HB 0.01 0.05 -0.38 -0.04 1.89 1.54 1w9nA17 ILE 9 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 1w9nA17 ILE 9 HG13 0.04 -0.08 -0.01 -0.04 1.21 1.12 1w9nA17 ILE 9 HG23 0.02 0.02 0.32 -0.04 0.93 1.24 1w9nA17 ILE 9 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 1w9nA17 LYS 10 H 0.02 0.19 0.03 -0.55 8.42 8.11 1w9nA17 LYS 10 HA 0.21 0.17 0.94 -0.75 4.32 4.89 1w9nA17 LYS 10 HB2 -0.03 -0.02 0.18 -0.04 1.87 1.96 1w9nA17 LYS 10 HB3 -0.05 0.02 0.07 -0.04 1.79 1.78 1w9nA17 LYS 10 HG2 0.02 -0.02 -0.18 -0.04 1.46 1.24 1w9nA17 LYS 10 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1w9nA17 LYS 10 HD2 0.07 -0.03 0.01 -0.04 1.69 1.70 1w9nA17 LYS 10 HD3 0.19 0.13 0.05 -0.04 1.68 2.01 1w9nA17 LYS 10 HE2 0.06 0.00 -0.10 -0.04 2.99 2.91 1w9nA17 LYS 10 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1w9nA17 ALA 11 H 0.27 0.19 -0.12 -0.55 8.40 8.20 1w9nA17 ALA 11 HA 0.06 0.19 0.55 -0.75 4.34 4.39 1w9nA17 ALA 11 HB3 0.11 0.03 0.04 -0.04 1.41 1.54 1w9nA17 LYS 13 H -0.14 0.13 0.00 -0.55 8.42 7.86 1w9nA17 LYS 13 HA -0.10 -0.04 0.26 -0.75 4.32 3.69 1w9nA17 LYS 13 HB2 -0.02 -0.21 0.21 -0.04 1.87 1.81 1w9nA17 LYS 13 HB3 -0.04 0.05 0.04 -0.04 1.79 1.81 1w9nA17 LYS 13 HG2 -0.08 -0.01 -0.10 -0.04 1.46 1.24 1w9nA17 LYS 13 HG3 -0.05 0.06 -0.31 -0.04 1.46 1.12 1w9nA17 LYS 13 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.60 1w9nA17 LYS 13 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.61 1w9nA17 LYS 13 HE2 -0.03 0.29 0.11 -0.04 2.99 3.32 1w9nA17 LYS 13 HE3 -0.04 -0.05 0.03 -0.04 2.99 2.89 1w9nA17 LYS 14 H -0.02 0.09 0.20 -0.55 8.42 8.14 1w9nA17 LYS 14 HA -0.01 0.26 0.86 -0.75 4.32 4.68 1w9nA17 LYS 14 HB2 -0.00 0.03 0.18 -0.04 1.87 2.03 1w9nA17 LYS 14 HB3 -0.01 0.03 -0.08 -0.04 1.79 1.69 1w9nA17 LYS 14 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.36 1w9nA17 LYS 14 HG3 -0.00 0.03 -0.16 -0.04 1.46 1.28 1w9nA17 LYS 14 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1w9nA17 LYS 14 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1w9nA17 LYS 14 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1w9nA17 LYS 14 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1w9nA17 LEU 15 H 0.00 0.03 0.16 -0.55 8.37 8.01 1w9nA17 LEU 15 HA 0.01 0.21 0.71 -0.75 4.35 4.52 1w9nA17 LEU 15 HB2 0.02 -0.03 0.08 -0.04 1.64 1.67 1w9nA17 LEU 15 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 1w9nA17 LEU 15 HG 0.00 -0.15 0.05 -0.04 1.64 1.50 1w9nA17 LEU 15 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1w9nA17 LEU 15 HD23 0.00 0.04 -0.04 -0.04 0.89 0.85 1w9nA17 CYS 16 H 0.02 0.06 -0.08 -0.55 8.50 7.95 1w9nA17 CYS 16 HA 0.02 0.25 0.84 -0.75 4.58 4.93 1w9nA17 CYS 16 HB2 0.05 0.01 -0.02 -0.04 2.97 2.97 1w9nA17 CYS 16 HB3 0.04 0.03 -0.16 -0.04 2.97 2.83 1w9nA17 ARG 17 H 0.03 0.21 0.05 -0.55 8.46 8.19 1w9nA17 ARG 17 HA 0.02 0.19 0.87 -0.75 4.34 4.66 1w9nA17 ARG 17 HB2 0.02 0.00 0.15 -0.04 1.90 2.03 1w9nA17 ARG 17 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 1w9nA17 ARG 17 HG2 0.01 0.07 -0.17 -0.04 1.67 1.55 1w9nA17 ARG 17 HG3 0.01 -0.05 -0.19 -0.04 1.67 1.41 1w9nA17 ARG 17 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1w9nA17 ARG 17 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1w9nA17 GLY 18 H 0.04 0.23 -0.22 -0.55 8.43 7.94 1w9nA17 GLY 18 HA2 0.07 0.19 0.72 -0.51 4.01 4.48 1w9nA17 GLY 18 HA3 0.05 0.05 0.27 -0.51 4.01 3.87 1w9nA17 PHE 19 H 0.17 0.16 -0.29 -0.55 8.34 7.83 1w9nA17 PHE 19 HA 0.01 0.27 0.73 -0.75 4.62 4.88 1w9nA17 PHE 19 HB2 0.00 0.03 -0.07 -0.04 3.15 3.08 1w9nA17 PHE 19 HB3 0.00 -0.03 -0.02 -0.04 3.06 2.97 1w9nA17 PHE 19 HD2 0.00 -0.03 0.02 -0.04 7.28 7.23 1w9nA17 PHE 19 HE2 0.00 -0.08 0.05 -0.04 7.38 7.32 1w9nA17 PHE 19 HZ 0.00 0.02 0.05 -0.04 7.32 7.36 1w9nA17 LEU 21 H -0.05 0.25 -0.09 -0.55 8.37 7.94 1w9nA17 LEU 21 HA -0.02 0.04 0.17 -0.75 4.35 3.79 1w9nA17 LEU 21 HB2 0.01 0.07 0.07 -0.04 1.64 1.75 1w9nA17 LEU 21 HB3 0.01 0.01 0.06 -0.04 1.64 1.67 1w9nA17 LEU 21 HG 0.01 -0.11 -0.41 -0.04 1.64 1.09 1w9nA17 LEU 21 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1w9nA17 LEU 21 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.87 1w9nA17 CYS 23 H -0.01 0.14 0.09 -0.55 8.50 8.18 1w9nA17 CYS 23 HA 0.03 0.04 0.39 -0.75 4.58 4.30 1w9nA17 CYS 23 HB2 -0.06 0.03 -0.02 -0.04 2.97 2.88 1w9nA17 CYS 23 HB3 -0.09 0.06 -0.10 -0.04 2.97 2.80 1w9nA17 GLY 24 H 0.02 0.18 0.09 -0.55 8.43 8.17 1w9nA17 GLY 24 HA2 0.16 0.10 0.40 -0.51 4.01 4.16 1w9nA17 GLY 24 HA3 0.44 0.19 0.70 -0.51 4.01 4.83 1w9nA17 CYS 25 H 0.13 0.23 -0.62 -0.55 8.50 7.69 1w9nA17 CYS 25 HA 0.03 0.17 0.46 -0.75 4.58 4.49 1w9nA17 CYS 25 HB2 -0.08 0.05 0.08 -0.04 2.97 2.98 1w9nA17 CYS 25 HB3 -0.00 -0.00 0.07 -0.04 2.97 2.99 1w9nA17 HIS 26 H 0.20 0.03 -0.71 -0.55 8.41 7.38 1w9nA17 HIS 26 HA -0.11 0.21 0.80 -0.75 4.63 4.77 1w9nA17 HIS 26 HB2 -0.32 0.02 0.00 -0.04 3.26 2.93 1w9nA17 HIS 26 HB3 -0.30 0.01 0.10 -0.04 3.20 2.97 1w9nA17 HIS 26 HD2 -0.02 -0.02 -0.11 -0.04 6.97 6.77 1w9nA17 HIS 26 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.64 1w9nA17 PHE 27 H 0.20 0.38 -0.29 -0.55 8.34 8.07 1w9nA17 PHE 27 HA 0.02 0.22 0.77 -0.75 4.62 4.88 1w9nA17 PHE 27 HB2 0.01 0.12 0.18 -0.04 3.15 3.42 1w9nA17 PHE 27 HB3 0.01 -0.01 0.05 -0.04 3.06 3.06 1w9nA17 PHE 27 HD2 0.02 -0.05 0.04 -0.04 7.28 7.25 1w9nA17 PHE 27 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1w9nA17 PHE 27 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1w9nA17 GLY 29 H 0.06 0.14 0.10 -0.55 8.43 8.17 1w9nA17 GLY 29 HA2 0.03 -0.03 0.33 -0.51 4.01 3.83 1w9nA17 GLY 29 HA3 0.03 -0.02 0.19 -0.51 4.01 3.71 1w9nA17 LYS 30 H 0.02 0.07 0.14 -0.55 8.42 8.09 1w9nA17 LYS 30 HA 0.01 0.13 0.63 -0.75 4.32 4.33 1w9nA17 LYS 30 HB2 0.00 -0.00 0.06 -0.04 1.87 1.89 1w9nA17 LYS 30 HB3 -0.00 0.07 -0.06 -0.04 1.79 1.75 1w9nA17 LYS 30 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.43 1w9nA17 LYS 30 HG3 -0.00 -0.10 0.07 -0.04 1.46 1.39 1w9nA17 LYS 30 HD2 0.00 0.06 -0.14 -0.04 1.69 1.57 1w9nA17 LYS 30 HD3 -0.00 0.02 -0.13 -0.04 1.68 1.52 1w9nA17 LYS 30 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1w9nA17 LYS 30 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1w9nA17 LYS 31 H 0.00 0.10 0.07 -0.55 8.42 8.04 1w9nA17 LYS 31 HA 0.00 0.26 0.74 -0.75 4.32 4.57 1w9nA17 LYS 31 HB2 0.00 0.00 0.09 -0.04 1.87 1.92 1w9nA17 LYS 31 HB3 0.00 0.02 0.07 -0.04 1.79 1.84 1w9nA17 LYS 31 HG2 0.00 0.05 -0.07 -0.04 1.46 1.40 1w9nA17 LYS 31 HG3 0.00 0.02 -0.19 -0.04 1.46 1.25 1w9nA17 LYS 31 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1w9nA17 LYS 31 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1w9nA17 LYS 31 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1w9nA17 LYS 31 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93