============================================================================= 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 1.254 -1.300 -3.089 -99.200 -91.000 HIS 19 0.900 -15.044 -3.154 1.710 -99.200 -91.000 PHE 20 1.000 -19.664 -5.088 -4.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w9nA9 ALA 2 H -0.00 0.07 -0.00 -0.55 8.40 7.91 1w9nA9 ALA 2 HA -0.01 -0.01 0.04 -0.75 4.34 3.61 1w9nA9 ALA 2 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 1w9nA9 ILE 4 H -0.01 0.12 0.10 -0.55 8.25 7.90 1w9nA9 ILE 4 HA -0.01 -0.10 0.24 -0.75 4.18 3.55 1w9nA9 ILE 4 HB -0.02 -0.00 0.01 -0.04 1.89 1.83 1w9nA9 ILE 4 HG12 -0.02 -0.02 0.05 -0.04 1.49 1.47 1w9nA9 ILE 4 HG13 -0.02 0.00 0.03 -0.04 1.21 1.19 1w9nA9 ILE 4 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 1w9nA9 ILE 4 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.80 1w9nA9 VAL 5 H -0.02 0.11 0.03 -0.55 8.24 7.82 1w9nA9 VAL 5 HA -0.01 0.17 0.74 -0.75 4.13 4.27 1w9nA9 VAL 5 HB -0.01 0.03 0.02 -0.04 2.12 2.12 1w9nA9 VAL 5 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.86 1w9nA9 VAL 5 HG23 -0.01 -0.01 0.13 -0.04 0.95 1.01 1w9nA9 LYS 6 H -0.02 0.36 0.03 -0.55 8.42 8.23 1w9nA9 LYS 6 HA -0.03 0.23 0.60 -0.75 4.32 4.36 1w9nA9 LYS 6 HB2 -0.03 0.03 0.01 -0.04 1.87 1.84 1w9nA9 LYS 6 HB3 -0.05 -0.01 0.07 -0.04 1.79 1.77 1w9nA9 LYS 6 HG2 -0.05 0.08 -0.07 -0.04 1.46 1.38 1w9nA9 LYS 6 HG3 -0.03 -0.08 -0.58 -0.04 1.46 0.72 1w9nA9 LYS 6 HD2 -0.05 0.01 -0.06 -0.04 1.69 1.55 1w9nA9 LYS 6 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 1w9nA9 LYS 6 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.80 1w9nA9 LYS 6 HE3 -0.06 -0.00 -0.03 -0.04 2.99 2.86 1w9nA9 ILE 9 H -0.01 0.10 0.05 -0.55 8.25 7.85 1w9nA9 ILE 9 HA -0.00 -0.04 0.54 -0.75 4.18 3.92 1w9nA9 ILE 9 HB -0.00 -0.04 0.13 -0.04 1.89 1.94 1w9nA9 ILE 9 HG12 -0.01 0.06 -0.13 -0.04 1.49 1.38 1w9nA9 ILE 9 HG13 -0.01 -0.04 -0.38 -0.04 1.21 0.73 1w9nA9 ILE 9 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1w9nA9 ILE 9 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.74 1w9nA9 LYS 10 H -0.00 0.23 0.20 -0.55 8.42 8.29 1w9nA9 LYS 10 HA 0.01 0.13 0.68 -0.75 4.32 4.38 1w9nA9 LYS 10 HB2 0.01 -0.04 0.14 -0.04 1.87 1.94 1w9nA9 LYS 10 HB3 0.01 0.05 -0.11 -0.04 1.79 1.70 1w9nA9 LYS 10 HG2 0.00 -0.06 -0.07 -0.04 1.46 1.29 1w9nA9 LYS 10 HG3 0.01 0.11 -0.25 -0.04 1.46 1.28 1w9nA9 LYS 10 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1w9nA9 LYS 10 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1w9nA9 LYS 10 HE2 0.00 0.03 -0.04 -0.04 2.99 2.93 1w9nA9 LYS 10 HE3 -0.01 -0.08 -0.05 -0.04 2.99 2.80 1w9nA9 ALA 11 H 0.01 0.13 0.10 -0.55 8.40 8.09 1w9nA9 ALA 11 HA 0.01 0.17 0.57 -0.75 4.34 4.33 1w9nA9 ALA 11 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1w9nA9 LYS 13 H 0.01 0.02 0.10 -0.55 8.42 7.99 1w9nA9 LYS 13 HA 0.01 -0.00 0.26 -0.75 4.32 3.83 1w9nA9 LYS 13 HB2 0.01 -0.06 0.14 -0.04 1.87 1.91 1w9nA9 LYS 13 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 1w9nA9 LYS 13 HG2 0.00 0.01 0.05 -0.04 1.46 1.49 1w9nA9 LYS 13 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 1w9nA9 LYS 13 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 1w9nA9 LYS 13 HD3 0.00 0.03 0.03 -0.04 1.68 1.69 1w9nA9 LYS 13 HE2 0.00 0.01 0.06 -0.04 2.99 3.02 1w9nA9 LYS 13 HE3 0.00 -0.03 0.05 -0.04 2.99 2.97 1w9nA9 LYS 14 H 0.01 0.04 0.10 -0.55 8.42 8.02 1w9nA9 LYS 14 HA 0.01 0.14 0.74 -0.75 4.32 4.45 1w9nA9 LYS 14 HB2 0.01 0.02 0.07 -0.04 1.87 1.92 1w9nA9 LYS 14 HB3 0.01 -0.01 0.15 -0.04 1.79 1.90 1w9nA9 LYS 14 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 1w9nA9 LYS 14 HG3 0.01 0.04 -0.22 -0.04 1.46 1.25 1w9nA9 LYS 14 HD2 0.01 -0.05 0.10 -0.04 1.69 1.70 1w9nA9 LYS 14 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1w9nA9 LYS 14 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1w9nA9 LYS 14 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 1w9nA9 LEU 15 H 0.01 0.22 0.19 -0.55 8.37 8.24 1w9nA9 LEU 15 HA 0.01 0.07 0.29 -0.75 4.35 3.96 1w9nA9 LEU 15 HB2 0.01 0.18 -0.06 -0.04 1.64 1.72 1w9nA9 LEU 15 HB3 0.01 0.01 0.17 -0.04 1.64 1.79 1w9nA9 LEU 15 HG 0.01 -0.09 -0.17 -0.04 1.64 1.34 1w9nA9 LEU 15 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1w9nA9 LEU 15 HD23 0.00 0.01 0.03 -0.04 0.89 0.90 1w9nA9 CYS 16 H 0.01 0.08 -0.48 -0.55 8.50 7.57 1w9nA9 CYS 16 HA 0.03 0.10 0.32 -0.75 4.58 4.28 1w9nA9 CYS 16 HB2 0.02 -0.02 -0.17 -0.04 2.97 2.76 1w9nA9 CYS 16 HB3 0.02 0.03 -0.03 -0.04 2.97 2.95 1w9nA9 ARG 17 H 0.05 0.18 0.17 -0.55 8.46 8.30 1w9nA9 ARG 17 HA 0.03 0.23 0.67 -0.75 4.34 4.52 1w9nA9 ARG 17 HB2 0.07 -0.05 0.08 -0.04 1.90 1.96 1w9nA9 ARG 17 HB3 0.03 0.03 0.14 -0.04 1.80 1.96 1w9nA9 ARG 17 HG2 0.02 0.06 0.02 -0.04 1.67 1.74 1w9nA9 ARG 17 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 1w9nA9 ARG 17 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 1w9nA9 ARG 17 HD3 0.01 0.05 -0.11 -0.04 3.22 3.14 1w9nA9 GLY 18 H 0.05 -0.00 -0.38 -0.55 8.43 7.55 1w9nA9 GLY 18 HA2 0.05 0.14 0.32 -0.51 4.01 4.01 1w9nA9 GLY 18 HA3 0.04 0.01 0.15 -0.51 4.01 3.70 1w9nA9 PHE 19 H 0.17 -0.02 -0.43 -0.55 8.34 7.51 1w9nA9 PHE 19 HA 0.00 0.29 0.71 -0.75 4.62 4.87 1w9nA9 PHE 19 HB2 0.00 0.10 -0.12 -0.04 3.15 3.09 1w9nA9 PHE 19 HB3 0.00 -0.04 0.03 -0.04 3.06 3.02 1w9nA9 PHE 19 HD2 0.00 0.02 -0.01 -0.04 7.28 7.25 1w9nA9 PHE 19 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1w9nA9 PHE 19 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1w9nA9 LEU 21 H -0.14 0.29 -0.16 -0.55 8.37 7.81 1w9nA9 LEU 21 HA -0.04 0.00 0.12 -0.75 4.35 3.68 1w9nA9 LEU 21 HB2 -0.01 -0.05 -0.25 -0.04 1.64 1.28 1w9nA9 LEU 21 HB3 -0.03 0.13 -0.04 -0.04 1.64 1.66 1w9nA9 LEU 21 HG -0.01 0.00 0.02 -0.04 1.64 1.61 1w9nA9 LEU 21 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.86 1w9nA9 LEU 21 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1w9nA9 CYS 23 H -0.06 0.08 0.07 -0.55 8.50 8.03 1w9nA9 CYS 23 HA -0.06 0.03 0.37 -0.75 4.58 4.16 1w9nA9 CYS 23 HB2 -0.13 0.02 -0.09 -0.04 2.97 2.73 1w9nA9 CYS 23 HB3 -0.21 0.01 -0.13 -0.04 2.97 2.61 1w9nA9 GLY 24 H -0.04 -0.01 0.05 -0.55 8.43 7.88 1w9nA9 GLY 24 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1w9nA9 GLY 24 HA3 0.00 0.29 0.84 -0.51 4.01 4.64 1w9nA9 CYS 25 H 0.04 0.29 -0.40 -0.55 8.50 7.88 1w9nA9 CYS 25 HA -0.00 0.14 0.75 -0.75 4.58 4.71 1w9nA9 CYS 25 HB2 0.04 -0.07 0.04 -0.04 2.97 2.93 1w9nA9 CYS 25 HB3 0.01 0.00 -0.10 -0.04 2.97 2.84 1w9nA9 HIS 26 H -0.12 0.04 0.06 -0.55 8.41 7.84 1w9nA9 HIS 26 HA -0.10 -0.07 0.35 -0.75 4.63 4.06 1w9nA9 HIS 26 HB2 0.05 0.26 0.15 -0.04 3.26 3.69 1w9nA9 HIS 26 HB3 0.13 -0.01 0.16 -0.04 3.20 3.43 1w9nA9 HIS 26 HD2 -0.01 -0.05 -0.25 -0.04 6.97 6.62 1w9nA9 HIS 26 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 1w9nA9 PHE 27 H -0.26 -0.02 -0.05 -0.55 8.34 7.45 1w9nA9 PHE 27 HA 0.00 0.01 0.21 -0.75 4.62 4.08 1w9nA9 PHE 27 HB2 0.03 0.36 0.22 -0.04 3.15 3.72 1w9nA9 PHE 27 HB3 0.01 -0.01 0.12 -0.04 3.06 3.14 1w9nA9 PHE 27 HD2 0.03 0.05 -0.16 -0.04 7.28 7.16 1w9nA9 PHE 27 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1w9nA9 PHE 27 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 1w9nA9 GLY 29 H 0.04 0.09 0.09 -0.55 8.43 8.10 1w9nA9 GLY 29 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.63 1w9nA9 GLY 29 HA3 -0.00 0.01 0.22 -0.51 4.01 3.72 1w9nA9 LYS 30 H 0.02 0.17 0.14 -0.55 8.42 8.20 1w9nA9 LYS 30 HA 0.01 0.16 0.75 -0.75 4.32 4.49 1w9nA9 LYS 30 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 1w9nA9 LYS 30 HB3 0.01 0.05 -0.14 -0.04 1.79 1.66 1w9nA9 LYS 30 HG2 0.01 0.01 -0.16 -0.04 1.46 1.29 1w9nA9 LYS 30 HG3 0.01 0.02 -0.04 -0.04 1.46 1.40 1w9nA9 LYS 30 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1w9nA9 LYS 30 HD3 0.02 -0.06 0.12 -0.04 1.68 1.72 1w9nA9 LYS 30 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1w9nA9 LYS 30 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1w9nA9 LYS 31 H 0.01 0.19 0.03 -0.55 8.42 8.09 1w9nA9 LYS 31 HA 0.01 0.17 0.42 -0.75 4.32 4.17 1w9nA9 LYS 31 HB2 0.01 0.02 0.02 -0.04 1.87 1.89 1w9nA9 LYS 31 HB3 0.02 0.12 -0.17 -0.04 1.79 1.71 1w9nA9 LYS 31 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.15 1w9nA9 LYS 31 HG3 0.01 -0.00 -0.02 -0.04 1.46 1.40 1w9nA9 LYS 31 HD2 0.01 0.04 -0.10 -0.04 1.69 1.61 1w9nA9 LYS 31 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 1w9nA9 LYS 31 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1w9nA9 LYS 31 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94