============================================================================= 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 1.717 -5.858 -4.220 -99.200 -91.000 HIS 19 0.900 -16.297 -8.854 -0.521 -99.200 -91.000 PHE 20 1.000 -15.330 -7.428 6.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w9nA12 ALA 2 H 0.00 0.11 0.00 -0.55 8.40 7.97 1w9nA12 ALA 2 HA 0.00 -0.00 0.07 -0.75 4.34 3.66 1w9nA12 ALA 2 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 1w9nA12 ILE 4 H 0.01 0.11 0.08 -0.55 8.25 7.90 1w9nA12 ILE 4 HA 0.01 -0.06 0.36 -0.75 4.18 3.73 1w9nA12 ILE 4 HB 0.00 0.02 -0.07 -0.04 1.89 1.81 1w9nA12 ILE 4 HG12 0.01 -0.05 -0.19 -0.04 1.49 1.22 1w9nA12 ILE 4 HG13 0.00 0.01 -0.10 -0.04 1.21 1.09 1w9nA12 ILE 4 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.71 1w9nA12 ILE 4 HD13 0.00 -0.01 0.04 -0.04 0.88 0.88 1w9nA12 VAL 5 H 0.01 0.16 0.11 -0.55 8.24 7.97 1w9nA12 VAL 5 HA 0.01 0.15 0.91 -0.75 4.13 4.45 1w9nA12 VAL 5 HB 0.01 0.01 0.17 -0.04 2.12 2.27 1w9nA12 VAL 5 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.89 1w9nA12 VAL 5 HG23 0.01 0.02 -0.00 -0.04 0.95 0.93 1w9nA12 LYS 6 H 0.01 0.20 0.07 -0.55 8.42 8.15 1w9nA12 LYS 6 HA 0.00 0.19 0.41 -0.75 4.32 4.17 1w9nA12 LYS 6 HB2 0.01 0.01 0.10 -0.04 1.87 1.94 1w9nA12 LYS 6 HB3 -0.00 0.03 0.06 -0.04 1.79 1.84 1w9nA12 LYS 6 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.42 1w9nA12 LYS 6 HG3 0.00 0.02 -0.07 -0.04 1.46 1.37 1w9nA12 LYS 6 HD2 0.00 -0.00 -0.12 -0.04 1.69 1.53 1w9nA12 LYS 6 HD3 0.01 -0.14 -0.49 -0.04 1.68 1.02 1w9nA12 LYS 6 HE2 0.01 0.22 0.08 -0.04 2.99 3.25 1w9nA12 LYS 6 HE3 0.01 -0.08 0.08 -0.04 2.99 2.96 1w9nA12 ILE 9 H 0.01 0.14 -0.04 -0.55 8.25 7.81 1w9nA12 ILE 9 HA 0.01 -0.05 0.17 -0.75 4.18 3.55 1w9nA12 ILE 9 HB 0.01 -0.01 0.13 -0.04 1.89 1.98 1w9nA12 ILE 9 HG12 0.00 -0.01 0.05 -0.04 1.49 1.49 1w9nA12 ILE 9 HG13 0.00 0.00 0.06 -0.04 1.21 1.24 1w9nA12 ILE 9 HG23 0.00 -0.00 0.05 -0.04 0.93 0.94 1w9nA12 ILE 9 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 1w9nA12 LYS 10 H 0.01 0.10 0.04 -0.55 8.42 8.02 1w9nA12 LYS 10 HA 0.02 -0.08 0.37 -0.75 4.32 3.87 1w9nA12 LYS 10 HB2 0.01 0.15 -0.22 -0.04 1.87 1.77 1w9nA12 LYS 10 HB3 0.01 0.09 -0.01 -0.04 1.79 1.84 1w9nA12 LYS 10 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 1w9nA12 LYS 10 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1w9nA12 LYS 10 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1w9nA12 LYS 10 HD3 0.01 -0.10 -0.03 -0.04 1.68 1.52 1w9nA12 LYS 10 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1w9nA12 LYS 10 HE3 0.01 0.07 -0.29 -0.04 2.99 2.73 1w9nA12 ALA 11 H 0.03 0.05 0.01 -0.55 8.40 7.94 1w9nA12 ALA 11 HA 0.03 0.16 0.23 -0.75 4.34 4.01 1w9nA12 ALA 11 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 1w9nA12 LYS 13 H 0.02 0.18 0.05 -0.55 8.42 8.11 1w9nA12 LYS 13 HA 0.02 -0.04 0.24 -0.75 4.32 3.78 1w9nA12 LYS 13 HB2 0.01 0.09 0.09 -0.04 1.87 2.02 1w9nA12 LYS 13 HB3 0.01 -0.03 0.01 -0.04 1.79 1.73 1w9nA12 LYS 13 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 1w9nA12 LYS 13 HG3 0.01 0.04 0.14 -0.04 1.46 1.62 1w9nA12 LYS 13 HD2 0.01 0.10 0.03 -0.04 1.69 1.79 1w9nA12 LYS 13 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 1w9nA12 LYS 13 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1w9nA12 LYS 13 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1w9nA12 LYS 14 H 0.01 0.24 0.05 -0.55 8.42 8.17 1w9nA12 LYS 14 HA 0.01 0.02 0.39 -0.75 4.32 3.98 1w9nA12 LYS 14 HB2 0.00 0.04 0.01 -0.04 1.87 1.89 1w9nA12 LYS 14 HB3 0.01 0.04 0.09 -0.04 1.79 1.88 1w9nA12 LYS 14 HG2 0.01 0.05 0.00 -0.04 1.46 1.48 1w9nA12 LYS 14 HG3 0.01 0.00 -0.02 -0.04 1.46 1.40 1w9nA12 LYS 14 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 1w9nA12 LYS 14 HD3 0.01 -0.09 -0.19 -0.04 1.68 1.37 1w9nA12 LYS 14 HE2 0.00 -0.03 0.05 -0.04 2.99 2.97 1w9nA12 LYS 14 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1w9nA12 LEU 15 H 0.00 0.17 0.26 -0.55 8.37 8.25 1w9nA12 LEU 15 HA -0.00 0.03 0.35 -0.75 4.35 3.97 1w9nA12 LEU 15 HB2 -0.01 0.17 -0.14 -0.04 1.64 1.62 1w9nA12 LEU 15 HB3 -0.02 0.03 0.20 -0.04 1.64 1.81 1w9nA12 LEU 15 HG -0.01 -0.09 -0.11 -0.04 1.64 1.39 1w9nA12 LEU 15 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1w9nA12 LEU 15 HD23 -0.01 0.01 0.07 -0.04 0.89 0.92 1w9nA12 CYS 16 H 0.02 0.39 -0.55 -0.55 8.50 7.81 1w9nA12 CYS 16 HA 0.04 0.21 0.56 -0.75 4.58 4.64 1w9nA12 CYS 16 HB2 0.04 0.03 -0.25 -0.04 2.97 2.75 1w9nA12 CYS 16 HB3 0.04 0.10 -0.15 -0.04 2.97 2.92 1w9nA12 ARG 17 H 0.02 0.08 -0.34 -0.55 8.46 7.66 1w9nA12 ARG 17 HA 0.03 0.12 0.73 -0.75 4.34 4.46 1w9nA12 ARG 17 HB2 0.01 -0.00 0.15 -0.04 1.90 2.02 1w9nA12 ARG 17 HB3 0.02 0.02 0.11 -0.04 1.80 1.90 1w9nA12 ARG 17 HG2 0.02 0.03 -0.02 -0.04 1.67 1.66 1w9nA12 ARG 17 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 1w9nA12 ARG 17 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1w9nA12 ARG 17 HD3 0.01 -0.01 0.03 -0.04 3.22 3.22 1w9nA12 GLY 18 H 0.06 0.40 -0.23 -0.55 8.43 8.11 1w9nA12 GLY 18 HA2 0.04 0.20 0.76 -0.51 4.01 4.50 1w9nA12 GLY 18 HA3 0.07 -0.02 0.26 -0.51 4.01 3.81 1w9nA12 PHE 19 H 0.19 0.12 -0.00 -0.55 8.34 8.09 1w9nA12 PHE 19 HA 0.01 0.17 0.31 -0.75 4.62 4.35 1w9nA12 PHE 19 HB2 0.00 0.03 0.10 -0.04 3.15 3.24 1w9nA12 PHE 19 HB3 0.01 0.00 0.12 -0.04 3.06 3.15 1w9nA12 PHE 19 HD2 0.01 -0.00 0.04 -0.04 7.28 7.28 1w9nA12 PHE 19 HE2 0.00 -0.01 0.01 -0.04 7.38 7.35 1w9nA12 PHE 19 HZ 0.00 -0.00 0.00 -0.04 7.32 7.29 1w9nA12 LEU 21 H -0.07 0.54 0.02 -0.55 8.37 8.32 1w9nA12 LEU 21 HA -0.00 -0.05 0.14 -0.75 4.35 3.68 1w9nA12 LEU 21 HB2 -0.01 0.27 0.02 -0.04 1.64 1.88 1w9nA12 LEU 21 HB3 -0.02 -0.04 0.11 -0.04 1.64 1.65 1w9nA12 LEU 21 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 1w9nA12 LEU 21 HD13 0.00 0.06 0.05 -0.04 0.93 1.00 1w9nA12 LEU 21 HD23 -0.00 -0.04 0.03 -0.04 0.89 0.84 1w9nA12 CYS 23 H -0.03 0.07 0.06 -0.55 8.50 8.05 1w9nA12 CYS 23 HA -0.03 0.01 0.34 -0.75 4.58 4.15 1w9nA12 CYS 23 HB2 -0.07 -0.01 -0.03 -0.04 2.97 2.81 1w9nA12 CYS 23 HB3 -0.08 0.10 -0.18 -0.04 2.97 2.76 1w9nA12 GLY 24 H -0.02 0.06 0.02 -0.55 8.43 7.94 1w9nA12 GLY 24 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 1w9nA12 GLY 24 HA3 0.01 0.22 0.78 -0.51 4.01 4.52 1w9nA12 CYS 25 H 0.02 0.34 -0.57 -0.55 8.50 7.74 1w9nA12 CYS 25 HA 0.10 0.20 0.89 -0.75 4.58 5.01 1w9nA12 CYS 25 HB2 0.05 -0.13 0.05 -0.04 2.97 2.89 1w9nA12 CYS 25 HB3 0.04 0.03 -0.11 -0.04 2.97 2.89 1w9nA12 HIS 26 H 0.13 0.07 0.15 -0.55 8.41 8.21 1w9nA12 HIS 26 HA 0.03 0.28 0.86 -0.75 4.63 5.05 1w9nA12 HIS 26 HB2 0.04 0.03 0.11 -0.04 3.26 3.40 1w9nA12 HIS 26 HB3 0.04 0.03 -0.06 -0.04 3.20 3.16 1w9nA12 HIS 26 HD2 0.05 -0.01 0.03 -0.04 6.97 6.99 1w9nA12 HIS 26 HE1 0.03 0.00 -0.05 -0.04 7.75 7.70 1w9nA12 PHE 27 H -0.08 -0.05 0.03 -0.55 8.34 7.69 1w9nA12 PHE 27 HA -0.23 0.30 0.69 -0.75 4.62 4.62 1w9nA12 PHE 27 HB2 -0.52 0.03 0.01 -0.04 3.15 2.63 1w9nA12 PHE 27 HB3 -0.21 -0.02 0.14 -0.04 3.06 2.93 1w9nA12 PHE 27 HD2 -0.11 0.01 0.04 -0.04 7.28 7.18 1w9nA12 PHE 27 HE2 -0.04 0.01 0.01 -0.04 7.38 7.32 1w9nA12 PHE 27 HZ -0.03 0.01 0.00 -0.04 7.32 7.26 1w9nA12 GLY 29 H -0.11 0.02 -0.03 -0.55 8.43 7.77 1w9nA12 GLY 29 HA2 -0.06 -0.04 0.20 -0.51 4.01 3.60 1w9nA12 GLY 29 HA3 -0.04 -0.00 0.04 -0.51 4.01 3.49 1w9nA12 LYS 30 H -0.07 0.08 0.12 -0.55 8.42 7.99 1w9nA12 LYS 30 HA -0.05 0.12 0.62 -0.75 4.32 4.26 1w9nA12 LYS 30 HB2 -0.08 0.02 -0.00 -0.04 1.87 1.77 1w9nA12 LYS 30 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.73 1w9nA12 LYS 30 HG2 -0.03 -0.09 -0.30 -0.04 1.46 1.01 1w9nA12 LYS 30 HG3 -0.03 0.02 0.03 -0.04 1.46 1.43 1w9nA12 LYS 30 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 1w9nA12 LYS 30 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1w9nA12 LYS 30 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.95 1w9nA12 LYS 30 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1w9nA12 LYS 31 H -0.03 0.17 0.08 -0.55 8.42 8.08 1w9nA12 LYS 31 HA -0.02 0.36 0.75 -0.75 4.32 4.65 1w9nA12 LYS 31 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.88 1w9nA12 LYS 31 HB3 -0.02 0.03 0.11 -0.04 1.79 1.86 1w9nA12 LYS 31 HG2 -0.03 -0.01 -0.09 -0.04 1.46 1.30 1w9nA12 LYS 31 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 1w9nA12 LYS 31 HD2 -0.03 0.22 -0.28 -0.04 1.69 1.56 1w9nA12 LYS 31 HD3 -0.03 -0.03 -0.10 -0.04 1.68 1.48 1w9nA12 LYS 31 HE2 -0.04 -0.09 0.03 -0.04 2.99 2.86 1w9nA12 LYS 31 HE3 -0.03 -0.04 0.09 -0.04 2.99 2.97