============================================================================= 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 0.311 -2.563 -4.705 -99.200 -91.000 HIS 19 0.900 -17.345 -5.856 -3.249 -99.200 -91.000 PHE 20 1.000 -13.039 -6.475 4.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w9nA16 ALA 2 H -0.00 0.08 0.03 -0.55 8.40 7.96 1w9nA16 ALA 2 HA -0.00 0.01 0.05 -0.75 4.34 3.65 1w9nA16 ALA 2 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 1w9nA16 ILE 4 H -0.01 0.05 0.07 -0.55 8.25 7.82 1w9nA16 ILE 4 HA -0.00 -0.14 0.24 -0.75 4.18 3.52 1w9nA16 ILE 4 HB -0.01 -0.09 -0.02 -0.04 1.89 1.73 1w9nA16 ILE 4 HG12 -0.01 0.17 -0.22 -0.04 1.49 1.38 1w9nA16 ILE 4 HG13 -0.01 0.03 -0.12 -0.04 1.21 1.06 1w9nA16 ILE 4 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1w9nA16 ILE 4 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1w9nA16 VAL 5 H -0.01 0.02 0.03 -0.55 8.24 7.73 1w9nA16 VAL 5 HA -0.01 -0.09 0.38 -0.75 4.13 3.66 1w9nA16 VAL 5 HB -0.01 0.28 0.16 -0.04 2.12 2.51 1w9nA16 VAL 5 HG13 -0.01 0.03 -0.20 -0.04 0.97 0.75 1w9nA16 VAL 5 HG23 -0.02 -0.04 -0.14 -0.04 0.95 0.71 1w9nA16 LYS 6 H -0.00 0.04 0.03 -0.55 8.42 7.93 1w9nA16 LYS 6 HA -0.00 0.11 0.17 -0.75 4.32 3.84 1w9nA16 LYS 6 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.89 1w9nA16 LYS 6 HB3 -0.00 0.03 0.09 -0.04 1.79 1.87 1w9nA16 LYS 6 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 1w9nA16 LYS 6 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1w9nA16 LYS 6 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1w9nA16 LYS 6 HD3 0.00 0.05 0.01 -0.04 1.68 1.69 1w9nA16 LYS 6 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1w9nA16 LYS 6 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1w9nA16 ILE 9 H 0.01 0.05 0.06 -0.55 8.25 7.82 1w9nA16 ILE 9 HA 0.02 -0.12 0.27 -0.75 4.18 3.60 1w9nA16 ILE 9 HB 0.04 -0.05 -0.05 -0.04 1.89 1.79 1w9nA16 ILE 9 HG12 0.01 0.02 -0.15 -0.04 1.49 1.33 1w9nA16 ILE 9 HG13 0.01 0.01 0.21 -0.04 1.21 1.40 1w9nA16 ILE 9 HG23 0.04 -0.01 0.02 -0.04 0.93 0.94 1w9nA16 ILE 9 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 1w9nA16 LYS 10 H -0.03 0.20 0.10 -0.55 8.42 8.14 1w9nA16 LYS 10 HA -0.05 0.10 0.58 -0.75 4.32 4.19 1w9nA16 LYS 10 HB2 -0.05 -0.03 -0.05 -0.04 1.87 1.69 1w9nA16 LYS 10 HB3 -0.03 0.14 -0.10 -0.04 1.79 1.75 1w9nA16 LYS 10 HG2 -0.03 0.00 -0.12 -0.04 1.46 1.28 1w9nA16 LYS 10 HG3 -0.05 -0.07 0.01 -0.04 1.46 1.31 1w9nA16 LYS 10 HD2 -0.03 -0.08 -0.10 -0.04 1.69 1.43 1w9nA16 LYS 10 HD3 -0.02 0.07 -0.17 -0.04 1.68 1.52 1w9nA16 LYS 10 HE2 -0.02 -0.10 0.00 -0.04 2.99 2.83 1w9nA16 LYS 10 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.89 1w9nA16 ALA 11 H -0.10 0.28 0.04 -0.55 8.40 8.07 1w9nA16 ALA 11 HA -0.34 0.21 0.74 -0.75 4.34 4.20 1w9nA16 ALA 11 HB3 -0.54 0.03 -0.04 -0.04 1.41 0.82 1w9nA16 LYS 13 H -0.07 -0.01 0.02 -0.55 8.42 7.81 1w9nA16 LYS 13 HA -0.04 0.04 0.22 -0.75 4.32 3.78 1w9nA16 LYS 13 HB2 -0.04 -0.22 0.16 -0.04 1.87 1.73 1w9nA16 LYS 13 HB3 -0.03 0.05 -0.02 -0.04 1.79 1.75 1w9nA16 LYS 13 HG2 -0.04 0.05 -0.02 -0.04 1.46 1.40 1w9nA16 LYS 13 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 1w9nA16 LYS 13 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.60 1w9nA16 LYS 13 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.63 1w9nA16 LYS 13 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 1w9nA16 LYS 13 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.92 1w9nA16 LYS 14 H -0.02 -0.18 0.13 -0.55 8.42 7.80 1w9nA16 LYS 14 HA -0.01 0.30 0.93 -0.75 4.32 4.78 1w9nA16 LYS 14 HB2 -0.01 -0.13 0.11 -0.04 1.87 1.81 1w9nA16 LYS 14 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 1w9nA16 LYS 14 HG2 -0.01 0.16 -0.13 -0.04 1.46 1.44 1w9nA16 LYS 14 HG3 -0.01 -0.11 -0.27 -0.04 1.46 1.02 1w9nA16 LYS 14 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1w9nA16 LYS 14 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1w9nA16 LYS 14 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1w9nA16 LYS 14 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1w9nA16 LEU 15 H -0.01 -0.19 0.23 -0.55 8.37 7.86 1w9nA16 LEU 15 HA 0.00 0.34 0.94 -0.75 4.35 4.88 1w9nA16 LEU 15 HB2 0.01 -0.10 0.13 -0.04 1.64 1.64 1w9nA16 LEU 15 HB3 0.01 0.04 0.03 -0.04 1.64 1.69 1w9nA16 LEU 15 HG 0.00 -0.07 -0.25 -0.04 1.64 1.28 1w9nA16 LEU 15 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1w9nA16 LEU 15 HD23 0.00 0.08 0.01 -0.04 0.89 0.94 1w9nA16 CYS 16 H -0.00 -0.12 0.20 -0.55 8.50 8.02 1w9nA16 CYS 16 HA 0.02 0.04 0.31 -0.75 4.58 4.18 1w9nA16 CYS 16 HB2 0.01 0.28 -0.22 -0.04 2.97 2.99 1w9nA16 CYS 16 HB3 0.03 0.04 0.21 -0.04 2.97 3.22 1w9nA16 ARG 17 H 0.03 -0.01 -0.22 -0.55 8.46 7.71 1w9nA16 ARG 17 HA 0.04 0.12 0.36 -0.75 4.34 4.11 1w9nA16 ARG 17 HB2 0.02 0.06 0.02 -0.04 1.90 1.96 1w9nA16 ARG 17 HB3 0.02 0.03 0.02 -0.04 1.80 1.83 1w9nA16 ARG 17 HG2 0.02 -0.13 0.09 -0.04 1.67 1.61 1w9nA16 ARG 17 HG3 0.03 0.04 0.15 -0.04 1.67 1.85 1w9nA16 ARG 17 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 1w9nA16 ARG 17 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1w9nA16 GLY 18 H 0.07 0.28 0.24 -0.55 8.43 8.47 1w9nA16 GLY 18 HA2 0.05 0.20 0.82 -0.51 4.01 4.58 1w9nA16 GLY 18 HA3 0.03 0.01 0.29 -0.51 4.01 3.83 1w9nA16 PHE 19 H 0.18 0.45 -0.11 -0.55 8.34 8.30 1w9nA16 PHE 19 HA 0.01 0.20 0.67 -0.75 4.62 4.74 1w9nA16 PHE 19 HB2 0.00 -0.02 -0.01 -0.04 3.15 3.08 1w9nA16 PHE 19 HB3 0.00 0.05 0.16 -0.04 3.06 3.23 1w9nA16 PHE 19 HD2 0.00 0.01 0.01 -0.04 7.28 7.26 1w9nA16 PHE 19 HE2 0.00 0.01 -0.03 -0.04 7.38 7.33 1w9nA16 PHE 19 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 1w9nA16 LEU 21 H -0.13 0.22 -0.08 -0.55 8.37 7.82 1w9nA16 LEU 21 HA -0.00 0.00 0.13 -0.75 4.35 3.72 1w9nA16 LEU 21 HB2 -0.02 0.03 -0.01 -0.04 1.64 1.60 1w9nA16 LEU 21 HB3 -0.05 0.03 0.09 -0.04 1.64 1.67 1w9nA16 LEU 21 HG -0.00 -0.00 0.06 -0.04 1.64 1.66 1w9nA16 LEU 21 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 1w9nA16 LEU 21 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 1w9nA16 CYS 23 H -0.04 0.12 0.04 -0.55 8.50 8.08 1w9nA16 CYS 23 HA -0.07 0.03 0.35 -0.75 4.58 4.14 1w9nA16 CYS 23 HB2 -0.03 -0.09 0.04 -0.04 2.97 2.85 1w9nA16 CYS 23 HB3 -0.11 0.03 -0.05 -0.04 2.97 2.80 1w9nA16 GLY 24 H -0.01 0.08 0.02 -0.55 8.43 7.98 1w9nA16 GLY 24 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1w9nA16 GLY 24 HA3 0.00 0.27 0.89 -0.51 4.01 4.66 1w9nA16 CYS 25 H -0.03 0.24 -0.33 -0.55 8.50 7.84 1w9nA16 CYS 25 HA -0.12 0.18 0.85 -0.75 4.58 4.74 1w9nA16 CYS 25 HB2 -0.54 0.01 -0.11 -0.04 2.97 2.29 1w9nA16 CYS 25 HB3 -0.15 -0.01 -0.05 -0.04 2.97 2.72 1w9nA16 HIS 26 H -0.18 0.20 0.04 -0.55 8.41 7.93 1w9nA16 HIS 26 HA -0.06 0.18 0.92 -0.75 4.63 4.92 1w9nA16 HIS 26 HB2 -0.06 0.02 -0.13 -0.04 3.26 3.05 1w9nA16 HIS 26 HB3 -0.08 -0.01 0.15 -0.04 3.20 3.22 1w9nA16 HIS 26 HD2 0.00 -0.02 -0.22 -0.04 6.97 6.69 1w9nA16 HIS 26 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1w9nA16 PHE 27 H 0.04 0.20 -0.05 -0.55 8.34 7.98 1w9nA16 PHE 27 HA 0.04 0.20 0.50 -0.75 4.62 4.61 1w9nA16 PHE 27 HB2 -0.03 -0.01 -0.02 -0.04 3.15 3.05 1w9nA16 PHE 27 HB3 0.00 0.09 -0.03 -0.04 3.06 3.09 1w9nA16 PHE 27 HD2 -0.02 0.04 -0.06 -0.04 7.28 7.20 1w9nA16 PHE 27 HE2 -0.01 0.02 -0.08 -0.04 7.38 7.27 1w9nA16 PHE 27 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.21 1w9nA16 GLY 29 H 0.09 0.04 -0.02 -0.55 8.43 7.99 1w9nA16 GLY 29 HA2 0.04 -0.04 0.22 -0.51 4.01 3.72 1w9nA16 GLY 29 HA3 0.04 -0.07 0.32 -0.51 4.01 3.79 1w9nA16 LYS 30 H 0.02 0.13 0.03 -0.55 8.42 8.04 1w9nA16 LYS 30 HA -0.03 0.06 0.53 -0.75 4.32 4.12 1w9nA16 LYS 30 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.88 1w9nA16 LYS 30 HB3 -0.01 0.00 0.18 -0.04 1.79 1.91 1w9nA16 LYS 30 HG2 -0.04 0.06 -0.19 -0.04 1.46 1.24 1w9nA16 LYS 30 HG3 -0.07 -0.01 -0.02 -0.04 1.46 1.33 1w9nA16 LYS 30 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1w9nA16 LYS 30 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 1w9nA16 LYS 30 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1w9nA16 LYS 30 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 1w9nA16 LYS 31 H -0.05 0.20 0.10 -0.55 8.42 8.12 1w9nA16 LYS 31 HA -0.03 0.17 0.39 -0.75 4.32 4.11 1w9nA16 LYS 31 HB2 -0.01 0.06 -0.26 -0.04 1.87 1.62 1w9nA16 LYS 31 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.72 1w9nA16 LYS 31 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.41 1w9nA16 LYS 31 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1w9nA16 LYS 31 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 1w9nA16 LYS 31 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 1w9nA16 LYS 31 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1w9nA16 LYS 31 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93