============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 14 1.000 -1.947 3.312 6.972 -99.200 -91.000 HIS 18 0.900 -7.286 2.478 1.076 -99.200 -91.000 TYR 22 0.840 -2.357 -6.862 -0.456 -99.200 -91.000 PHE 26 1.000 4.167 -0.677 5.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c2uA9 ARG 1 HA -0.00 -0.24 0.12 -0.75 4.34 3.46 1c2uA9 ARG 1 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.93 1c2uA9 ARG 1 HB3 -0.01 0.05 0.01 -0.04 1.80 1.81 1c2uA9 ARG 1 HG2 -0.00 -0.04 0.06 -0.04 1.67 1.64 1c2uA9 ARG 1 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 1c2uA9 ARG 1 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.18 1c2uA9 ARG 1 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 1c2uA9 SER 2 H -0.01 0.06 -0.37 -0.55 8.46 7.60 1c2uA9 SER 2 HA -0.01 0.14 0.39 -0.75 4.49 4.27 1c2uA9 SER 2 HB2 0.00 -0.09 -0.01 -0.04 3.95 3.81 1c2uA9 SER 2 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 1c2uA9 ILE 4 H -0.07 -0.04 0.05 -0.55 8.25 7.65 1c2uA9 ILE 4 HA -0.01 -0.00 0.21 -0.75 4.18 3.63 1c2uA9 ILE 4 HB 0.06 0.03 0.02 -0.04 1.89 1.96 1c2uA9 ILE 4 HG12 0.01 0.08 -0.32 -0.04 1.49 1.22 1c2uA9 ILE 4 HG13 0.24 -0.01 -0.03 -0.04 1.21 1.37 1c2uA9 ILE 4 HG23 -0.06 -0.01 0.14 -0.04 0.93 0.96 1c2uA9 ILE 4 HD13 -0.25 -0.10 0.06 -0.04 0.88 0.55 1c2uA9 ASP 5 H -0.10 -0.08 0.10 -0.55 8.40 7.77 1c2uA9 ASP 5 HA -0.06 0.26 0.91 -0.75 4.63 4.99 1c2uA9 ASP 5 HB2 -0.19 0.08 0.04 -0.04 2.71 2.59 1c2uA9 ASP 5 HB3 -0.23 -0.18 0.21 -0.04 2.70 2.46 1c2uA9 THR 6 H -0.08 -0.06 0.14 -0.55 8.28 7.73 1c2uA9 THR 6 HA -0.00 0.11 0.32 -0.75 4.39 4.07 1c2uA9 THR 6 HB -0.02 0.01 -0.06 -0.04 4.32 4.21 1c2uA9 THR 6 HG23 0.06 0.01 0.04 -0.04 1.22 1.29 1c2uA9 ILE 7 H -0.01 0.03 0.03 -0.55 8.25 7.76 1c2uA9 ILE 7 HA -0.02 0.29 0.88 -0.75 4.18 4.58 1c2uA9 ILE 7 HB -0.01 0.04 0.12 -0.04 1.89 2.00 1c2uA9 ILE 7 HG12 -0.00 -0.08 0.06 -0.04 1.49 1.42 1c2uA9 ILE 7 HG13 -0.01 -0.03 0.12 -0.04 1.21 1.26 1c2uA9 ILE 7 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.82 1c2uA9 ILE 7 HD13 -0.00 0.01 0.01 -0.04 0.88 0.87 1c2uA9 PRO 8 HA -0.02 0.30 0.75 -0.51 4.44 4.97 1c2uA9 PRO 8 HB2 -0.03 0.07 0.08 -0.04 2.28 2.37 1c2uA9 PRO 8 HB3 -0.03 -0.08 0.08 -0.04 2.02 1.94 1c2uA9 PRO 8 HG2 -0.03 0.01 -0.30 -0.04 2.03 1.67 1c2uA9 PRO 8 HG3 -0.05 -0.07 -0.03 -0.04 2.03 1.85 1c2uA9 PRO 8 HD2 -0.03 0.34 0.02 -0.04 3.68 3.97 1c2uA9 PRO 8 HD3 -0.04 -0.05 -0.52 -0.04 3.65 3.00 1c2uA9 LYS 9 H -0.01 0.22 0.11 -0.55 8.42 8.18 1c2uA9 LYS 9 HA -0.01 0.21 0.55 -0.75 4.32 4.32 1c2uA9 LYS 9 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1c2uA9 LYS 9 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.84 1c2uA9 LYS 9 HG2 -0.01 -0.01 0.14 -0.04 1.46 1.55 1c2uA9 LYS 9 HG3 -0.01 0.04 0.11 -0.04 1.46 1.57 1c2uA9 LYS 9 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1c2uA9 LYS 9 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1c2uA9 LYS 9 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1c2uA9 LYS 9 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1c2uA9 SER 10 H -0.02 0.03 -0.97 -0.55 8.46 6.95 1c2uA9 SER 10 HA -0.01 0.13 0.36 -0.75 4.49 4.22 1c2uA9 SER 10 HB2 -0.01 -0.07 -0.16 -0.04 3.95 3.67 1c2uA9 SER 10 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.99 1c2uA9 ARG 11 H -0.02 0.18 -0.02 -0.55 8.46 8.05 1c2uA9 ARG 11 HA -0.03 0.47 0.77 -0.75 4.34 4.80 1c2uA9 ARG 11 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.01 1c2uA9 ARG 11 HB3 -0.01 0.06 -0.01 -0.04 1.80 1.81 1c2uA9 ARG 11 HG2 -0.01 -0.06 0.07 -0.04 1.67 1.63 1c2uA9 ARG 11 HG3 -0.01 -0.06 0.11 -0.04 1.67 1.67 1c2uA9 ARG 11 HD2 0.00 0.03 0.00 -0.04 3.22 3.22 1c2uA9 ARG 11 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1c2uA9 CYS 12 H -0.05 0.23 -0.25 -0.55 8.50 7.89 1c2uA9 CYS 12 HA -0.08 0.11 0.85 -0.75 4.58 4.70 1c2uA9 CYS 12 HB2 -0.07 -0.13 -0.11 -0.04 2.97 2.63 1c2uA9 CYS 12 HB3 -0.05 0.14 -0.09 -0.04 2.97 2.93 1c2uA9 THR 13 H -0.18 0.12 0.29 -0.55 8.28 7.97 1c2uA9 THR 13 HA -0.43 0.19 0.74 -0.75 4.39 4.13 1c2uA9 THR 13 HB -0.84 0.10 0.10 -0.04 4.32 3.64 1c2uA9 THR 13 HG23 -0.08 0.11 -0.27 -0.04 1.22 0.94 1c2uA9 ALA 14 H -0.99 0.27 0.11 -0.55 8.40 7.24 1c2uA9 ALA 14 HA -0.19 0.19 0.47 -0.75 4.34 4.06 1c2uA9 ALA 14 HB3 0.09 0.07 0.20 -0.04 1.41 1.72 1c2uA9 PHE 15 H -0.97 -0.06 -0.63 -0.55 8.34 6.12 1c2uA9 PHE 15 HA -0.20 0.20 0.64 -0.75 4.62 4.51 1c2uA9 PHE 15 HB2 -0.04 0.05 -0.05 -0.04 3.15 3.07 1c2uA9 PHE 15 HB3 0.00 0.09 0.11 -0.04 3.06 3.22 1c2uA9 PHE 15 HD2 -0.03 0.11 -0.20 -0.04 7.28 7.12 1c2uA9 PHE 15 HE2 -0.06 0.08 -0.01 -0.04 7.38 7.36 1c2uA9 PHE 15 HZ -0.16 0.07 0.01 -0.04 7.32 7.20 1c2uA9 GLN 16 H -0.33 0.15 -0.56 -0.55 8.47 7.18 1c2uA9 GLN 16 HA -0.10 0.18 0.47 -0.75 4.36 4.15 1c2uA9 GLN 16 HB2 -0.04 0.02 0.07 -0.04 2.15 2.15 1c2uA9 GLN 16 HB3 0.04 0.10 0.12 -0.04 2.02 2.24 1c2uA9 GLN 16 HG2 0.03 0.12 -0.81 -0.04 2.40 1.70 1c2uA9 GLN 16 HG3 -0.12 -0.28 -0.04 -0.04 2.39 1.90 1c2uA9 GLN 16 HE21 0.01 -0.06 0.04 -0.04 6.97 6.91 1c2uA9 GLN 16 HE22 0.01 0.02 0.05 -0.04 7.69 7.73 1c2uA9 CYS 17 H -0.16 0.22 0.31 -0.55 8.50 8.32 1c2uA9 CYS 17 HA -0.05 0.05 0.37 -0.75 4.58 4.20 1c2uA9 CYS 17 HB2 -0.11 0.05 0.03 -0.04 2.97 2.89 1c2uA9 CYS 17 HB3 -0.09 0.15 -0.04 -0.04 2.97 2.94 1c2uA9 LYS 18 H -0.13 0.06 -0.54 -0.55 8.42 7.25 1c2uA9 LYS 18 HA 0.03 0.16 0.34 -0.75 4.32 4.10 1c2uA9 LYS 18 HB2 -0.03 0.05 -0.17 -0.04 1.87 1.68 1c2uA9 LYS 18 HB3 -0.06 -0.03 -0.07 -0.04 1.79 1.58 1c2uA9 LYS 18 HG2 -0.05 -0.02 -0.06 -0.04 1.46 1.30 1c2uA9 LYS 18 HG3 -0.05 -0.06 -0.20 -0.04 1.46 1.12 1c2uA9 LYS 18 HD2 -0.00 0.04 -0.09 -0.04 1.69 1.59 1c2uA9 LYS 18 HD3 0.03 0.00 -0.06 -0.04 1.68 1.62 1c2uA9 LYS 18 HE2 0.00 0.17 0.17 -0.04 2.99 3.29 1c2uA9 LYS 18 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.92 1c2uA9 HIS 19 H 0.08 0.25 -0.08 -0.55 8.41 8.11 1c2uA9 HIS 19 HA 0.08 0.36 0.45 -0.75 4.63 4.76 1c2uA9 HIS 19 HB2 0.05 -0.06 0.13 -0.04 3.26 3.33 1c2uA9 HIS 19 HB3 0.08 0.05 0.08 -0.04 3.20 3.36 1c2uA9 HIS 19 HD2 0.11 -0.01 0.05 -0.04 6.97 7.07 1c2uA9 HIS 19 HE1 0.05 0.01 0.03 -0.04 7.75 7.79 1c2uA9 SER 20 H 0.17 0.13 -0.04 -0.55 8.46 8.17 1c2uA9 SER 20 HA 0.28 0.08 0.45 -0.75 4.49 4.55 1c2uA9 SER 20 HB2 0.12 0.04 0.17 -0.04 3.95 4.24 1c2uA9 SER 20 HB3 0.24 0.04 0.14 -0.04 3.93 4.31 1c2uA9 ALA 21 H -0.20 0.62 -0.13 -0.55 8.40 8.14 1c2uA9 ALA 21 HA -0.72 0.16 0.62 -0.75 4.34 3.65 1c2uA9 ALA 21 HB3 -0.15 0.01 -0.13 -0.04 1.41 1.10 1c2uA9 LYS 22 H -0.26 0.39 0.32 -0.55 8.42 8.32 1c2uA9 LYS 22 HA -0.14 -0.12 0.21 -0.75 4.32 3.52 1c2uA9 LYS 22 HB2 0.13 0.14 0.15 -0.04 1.87 2.25 1c2uA9 LYS 22 HB3 0.10 0.03 0.26 -0.04 1.79 2.14 1c2uA9 LYS 22 HG2 0.16 0.11 0.22 -0.04 1.46 1.91 1c2uA9 LYS 22 HG3 0.25 0.03 -0.06 -0.04 1.46 1.64 1c2uA9 LYS 22 HD2 0.32 0.02 0.02 -0.04 1.69 2.01 1c2uA9 LYS 22 HD3 0.30 -0.04 0.07 -0.04 1.68 1.97 1c2uA9 LYS 22 HE2 0.24 0.02 0.02 -0.04 2.99 3.23 1c2uA9 LYS 22 HE3 0.27 -0.00 0.00 -0.04 2.99 3.22 1c2uA9 TYR 23 H -0.76 0.06 -0.47 -0.55 8.29 6.56 1c2uA9 TYR 23 HA -0.08 0.19 0.45 -0.75 4.56 4.36 1c2uA9 TYR 23 HB2 -0.01 0.05 0.05 -0.04 3.06 3.10 1c2uA9 TYR 23 HB3 -0.00 0.00 0.00 -0.04 2.98 2.94 1c2uA9 TYR 23 HD2 0.02 0.03 -0.14 -0.04 7.15 7.01 1c2uA9 TYR 23 HE2 0.03 0.02 -0.05 -0.04 6.85 6.81 1c2uA9 ARG 24 H -0.34 0.29 -0.85 -0.55 8.46 7.01 1c2uA9 ARG 24 HA -0.04 0.18 0.78 -0.75 4.34 4.50 1c2uA9 ARG 24 HB2 -0.29 -0.06 0.16 -0.04 1.90 1.67 1c2uA9 ARG 24 HB3 -0.10 -0.03 -0.05 -0.04 1.80 1.57 1c2uA9 ARG 24 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.62 1c2uA9 ARG 24 HG3 0.04 0.06 -0.11 -0.04 1.67 1.63 1c2uA9 ARG 24 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.22 1c2uA9 ARG 24 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 1c2uA9 LEU 25 H -0.17 0.42 0.06 -0.55 8.37 8.13 1c2uA9 LEU 25 HA -0.08 0.20 0.78 -0.75 4.35 4.50 1c2uA9 LEU 25 HB2 -0.08 0.08 0.01 -0.04 1.64 1.61 1c2uA9 LEU 25 HB3 -0.07 -0.00 0.05 -0.04 1.64 1.58 1c2uA9 LEU 25 HG -0.08 -0.16 -0.24 -0.04 1.64 1.12 1c2uA9 LEU 25 HD13 -0.11 0.06 -0.06 -0.04 0.93 0.77 1c2uA9 LEU 25 HD23 -0.12 -0.05 -0.40 -0.04 0.89 0.27 1c2uA9 SER 26 H -0.18 -0.01 -0.00 -0.55 8.46 7.72 1c2uA9 SER 26 HA -0.37 0.16 0.39 -0.75 4.49 3.93 1c2uA9 SER 26 HB2 -0.12 -0.09 -0.19 -0.04 3.95 3.51 1c2uA9 SER 26 HB3 -0.27 -0.07 -0.02 -0.04 3.93 3.52 1c2uA9 PHE 27 H -0.10 0.16 0.09 -0.55 8.34 7.94 1c2uA9 PHE 27 HA -0.07 0.14 0.70 -0.75 4.62 4.63 1c2uA9 PHE 27 HB2 -0.08 -0.08 0.08 -0.04 3.15 3.03 1c2uA9 PHE 27 HB3 -0.15 -0.15 0.04 -0.04 3.06 2.76 1c2uA9 PHE 27 HD2 -0.00 -0.09 0.07 -0.04 7.28 7.22 1c2uA9 PHE 27 HE2 0.05 -0.00 0.02 -0.04 7.38 7.40 1c2uA9 PHE 27 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 1c2uA9 CYS 28 H 0.09 0.17 0.12 -0.55 8.50 8.33 1c2uA9 CYS 28 HA -0.06 0.10 0.53 -0.75 4.58 4.40 1c2uA9 CYS 28 HB2 0.00 0.03 0.02 -0.04 2.97 2.97 1c2uA9 CYS 28 HB3 -0.03 0.05 -0.11 -0.04 2.97 2.84 1c2uA9 ARG 29 H -0.04 0.04 -0.07 -0.55 8.46 7.83 1c2uA9 ARG 29 HA -0.03 0.04 0.33 -0.75 4.34 3.92 1c2uA9 ARG 29 HB2 -0.05 0.28 -0.07 -0.04 1.90 2.02 1c2uA9 ARG 29 HB3 -0.05 -0.11 0.00 -0.04 1.80 1.61 1c2uA9 ARG 29 HG2 -0.03 0.01 -0.11 -0.04 1.67 1.49 1c2uA9 ARG 29 HG3 -0.03 0.05 0.04 -0.04 1.67 1.69 1c2uA9 ARG 29 HD2 -0.03 0.09 -0.04 -0.04 3.22 3.20 1c2uA9 ARG 29 HD3 -0.05 0.00 -0.05 -0.04 3.22 3.08 1c2uA9 LYS 30 H -0.03 0.23 0.03 -0.55 8.42 8.10 1c2uA9 LYS 30 HA -0.02 0.11 0.36 -0.75 4.32 4.02 1c2uA9 LYS 30 HB2 -0.02 -0.04 0.17 -0.04 1.87 1.94 1c2uA9 LYS 30 HB3 -0.01 0.21 0.12 -0.04 1.79 2.06 1c2uA9 LYS 30 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.47 1c2uA9 LYS 30 HG3 -0.00 0.04 0.05 -0.04 1.46 1.50 1c2uA9 LYS 30 HD2 -0.01 -0.03 0.15 -0.04 1.69 1.76 1c2uA9 LYS 30 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1c2uA9 LYS 30 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1c2uA9 LYS 30 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.90 1c2uA9 THR 31 H -0.03 0.01 -0.20 -0.55 8.28 7.51 1c2uA9 THR 31 HA -0.02 0.22 0.62 -0.75 4.39 4.47 1c2uA9 THR 31 HB -0.04 -0.20 0.04 -0.04 4.32 4.08 1c2uA9 THR 31 HG23 -0.02 0.02 0.02 -0.04 1.22 1.20 1c2uA9 CYS 32 H -0.03 0.22 -0.35 -0.55 8.50 7.80 1c2uA9 CYS 32 HA -0.03 0.12 0.76 -0.75 4.58 4.67 1c2uA9 CYS 32 HB2 -0.03 0.01 0.09 -0.04 2.97 3.00 1c2uA9 CYS 32 HB3 -0.03 0.08 -0.08 -0.04 2.97 2.90 1c2uA9 GLY 33 H -0.02 0.62 0.14 -0.55 8.43 8.62 1c2uA9 GLY 33 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1c2uA9 GLY 33 HA3 -0.01 0.20 0.56 -0.51 4.01 4.25 1c2uA9 THR 34 H -0.02 -0.08 -0.58 -0.55 8.28 7.05 1c2uA9 THR 34 HA -0.01 0.19 0.20 -0.75 4.39 4.01 1c2uA9 THR 34 HB -0.01 0.01 -0.13 -0.04 4.32 4.15 1c2uA9 THR 34 HG23 -0.02 -0.04 -0.16 -0.04 1.22 0.97