============================================================================= 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 15 1.000 7.503 -14.862 -0.523 -99.200 -91.000 HIS 19 0.900 11.349 -12.753 0.988 -99.200 -91.000 TYR 22 0.840 2.404 -8.696 -2.835 -99.200 -91.000 PHE 26 1.000 -0.229 -5.400 -5.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9eA10 ARG 1 H -0.01 0.00 0.07 -0.55 8.46 7.96 2k9eA10 ARG 1 HA -0.01 -0.01 0.14 -0.75 4.34 3.71 2k9eA10 ARG 1 HB2 -0.01 0.04 0.03 -0.04 1.90 1.92 2k9eA10 ARG 1 HB3 -0.01 -0.25 0.15 -0.04 1.80 1.65 2k9eA10 ARG 1 HG2 -0.01 0.01 0.06 -0.04 1.67 1.69 2k9eA10 ARG 1 HG3 -0.01 0.03 0.05 -0.04 1.67 1.69 2k9eA10 ARG 1 HD2 -0.01 0.02 0.03 -0.04 3.22 3.23 2k9eA10 ARG 1 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 2k9eA10 SER 2 H -0.02 0.13 0.07 -0.55 8.46 8.10 2k9eA10 SER 2 HA -0.03 0.23 0.78 -0.75 4.49 4.72 2k9eA10 SER 2 HB2 -0.02 -0.04 -0.06 -0.04 3.95 3.79 2k9eA10 SER 2 HB3 -0.02 0.02 0.13 -0.04 3.93 4.01 2k9eA10 CYS 3 H -0.02 0.10 -0.08 -0.55 8.50 7.95 2k9eA10 CYS 3 HA -0.04 0.18 0.83 -0.75 4.58 4.80 2k9eA10 CYS 3 HB2 -0.02 -0.07 0.12 -0.04 2.97 2.96 2k9eA10 CYS 3 HB3 -0.02 0.05 0.04 -0.04 2.97 3.01 2k9eA10 ILE 4 H -0.05 0.31 0.02 -0.55 8.25 7.98 2k9eA10 ILE 4 HA -0.02 0.06 0.61 -0.75 4.18 4.08 2k9eA10 ILE 4 HB -0.02 0.06 -0.12 -0.04 1.89 1.76 2k9eA10 ILE 4 HG12 -0.02 -0.07 -0.66 -0.04 1.49 0.70 2k9eA10 ILE 4 HG13 -0.04 0.01 -0.16 -0.04 1.21 0.98 2k9eA10 ILE 4 HG23 -0.01 0.07 0.04 -0.04 0.93 0.99 2k9eA10 ILE 4 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.71 2k9eA10 ASP 5 H -0.00 0.14 0.17 -0.55 8.40 8.16 2k9eA10 ASP 5 HA -0.01 0.28 1.02 -0.75 4.63 5.17 2k9eA10 ASP 5 HB2 0.08 -0.04 0.31 -0.04 2.71 3.01 2k9eA10 ASP 5 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 2k9eA10 THR 6 H 0.15 0.16 0.20 -0.55 8.28 8.25 2k9eA10 THR 6 HA 0.04 0.23 0.88 -0.75 4.39 4.78 2k9eA10 THR 6 HB 0.05 0.01 0.19 -0.04 4.32 4.52 2k9eA10 THR 6 HG23 0.02 0.04 -0.15 -0.04 1.22 1.10 2k9eA10 ILE 7 H 0.07 0.12 0.00 -0.55 8.25 7.89 2k9eA10 ILE 7 HA -0.00 0.24 0.84 -0.75 4.18 4.51 2k9eA10 ILE 7 HB -0.07 0.05 0.04 -0.04 1.89 1.87 2k9eA10 ILE 7 HG12 -0.11 -0.04 -0.01 -0.04 1.49 1.29 2k9eA10 ILE 7 HG13 0.02 -0.03 0.03 -0.04 1.21 1.19 2k9eA10 ILE 7 HG23 -0.13 0.03 -0.19 -0.04 0.93 0.61 2k9eA10 ILE 7 HD13 -0.12 0.02 -0.19 -0.04 0.88 0.54 2k9eA10 PRO 8 HA 0.02 0.10 0.46 -0.51 4.44 4.51 2k9eA10 PRO 8 HB2 0.02 -0.12 0.05 -0.04 2.28 2.19 2k9eA10 PRO 8 HB3 0.01 0.12 0.12 -0.04 2.02 2.23 2k9eA10 PRO 8 HG2 0.01 -0.02 0.12 -0.04 2.03 2.10 2k9eA10 PRO 8 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 2k9eA10 PRO 8 HD2 -0.01 0.12 0.23 -0.04 3.68 3.98 2k9eA10 PRO 8 HD3 0.00 0.23 0.17 -0.04 3.65 4.01 2k9eA10 LYS 9 H 0.03 0.23 0.21 -0.55 8.42 8.33 2k9eA10 LYS 9 HA 0.06 0.05 0.39 -0.75 4.32 4.06 2k9eA10 LYS 9 HB2 0.04 0.07 0.14 -0.04 1.87 2.08 2k9eA10 LYS 9 HB3 0.03 0.03 0.17 -0.04 1.79 1.98 2k9eA10 LYS 9 HG2 0.03 -0.16 0.02 -0.04 1.46 1.30 2k9eA10 LYS 9 HG3 0.03 0.07 -0.15 -0.04 1.46 1.37 2k9eA10 LYS 9 HD2 0.02 0.05 0.00 -0.04 1.69 1.71 2k9eA10 LYS 9 HD3 0.02 0.02 0.04 -0.04 1.68 1.71 2k9eA10 LYS 9 HE2 0.02 -0.00 0.10 -0.04 2.99 3.07 2k9eA10 LYS 9 HE3 0.02 -0.06 0.08 -0.04 2.99 2.98 2k9eA10 SER 10 H 0.03 -0.03 -0.80 -0.55 8.46 7.11 2k9eA10 SER 10 HA 0.03 0.09 0.28 -0.75 4.49 4.14 2k9eA10 SER 10 HB2 0.02 0.02 -0.04 -0.04 3.95 3.92 2k9eA10 SER 10 HB3 0.02 0.04 0.02 -0.04 3.93 3.97 2k9eA10 ARG 11 H 0.05 0.50 -0.34 -0.55 8.46 8.12 2k9eA10 ARG 11 HA 0.05 0.13 0.61 -0.75 4.34 4.38 2k9eA10 ARG 11 HB2 0.06 0.12 0.05 -0.04 1.90 2.09 2k9eA10 ARG 11 HB3 0.13 -0.05 -0.04 -0.04 1.80 1.79 2k9eA10 ARG 11 HG2 0.03 -0.01 -0.07 -0.04 1.67 1.57 2k9eA10 ARG 11 HG3 0.03 0.01 0.00 -0.04 1.67 1.66 2k9eA10 ARG 11 HD2 0.04 -0.06 0.10 -0.04 3.22 3.26 2k9eA10 ARG 11 HD3 0.03 0.04 0.03 -0.04 3.22 3.28 2k9eA10 CYS 12 H 0.09 0.19 -0.34 -0.55 8.50 7.89 2k9eA10 CYS 12 HA 0.14 -0.01 0.53 -0.75 4.58 4.49 2k9eA10 CYS 12 HB2 0.13 -0.05 0.10 -0.04 2.97 3.11 2k9eA10 CYS 12 HB3 0.09 0.05 0.25 -0.04 2.97 3.31 2k9eA10 THR 13 H -0.02 0.21 0.26 -0.55 8.28 8.18 2k9eA10 THR 13 HA 0.05 0.31 0.83 -0.75 4.39 4.83 2k9eA10 THR 13 HB 0.09 0.06 0.13 -0.04 4.32 4.56 2k9eA10 THR 13 HG23 0.08 0.14 -0.14 -0.04 1.22 1.26 2k9eA10 ALA 14 H 0.07 0.26 0.14 -0.55 8.40 8.32 2k9eA10 ALA 14 HA 0.05 0.14 0.29 -0.75 4.34 4.06 2k9eA10 ALA 14 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 2k9eA10 PHE 15 H 0.15 -0.14 -0.96 -0.55 8.34 6.84 2k9eA10 PHE 15 HA 0.14 0.26 0.77 -0.75 4.62 5.03 2k9eA10 PHE 15 HB2 -0.15 0.09 0.02 -0.04 3.15 3.07 2k9eA10 PHE 15 HB3 -0.09 -0.04 0.05 -0.04 3.06 2.93 2k9eA10 PHE 15 HD2 -0.88 -0.01 0.00 -0.04 7.28 6.35 2k9eA10 PHE 15 HE2 -0.30 0.04 -0.02 -0.04 7.38 7.06 2k9eA10 PHE 15 HZ -0.18 0.03 -0.04 -0.04 7.32 7.10 2k9eA10 GLN 16 H -0.35 0.06 0.08 -0.55 8.47 7.72 2k9eA10 GLN 16 HA -1.35 0.07 0.47 -0.75 4.36 2.80 2k9eA10 GLN 16 HB2 -0.46 0.06 0.28 -0.04 2.15 1.99 2k9eA10 GLN 16 HB3 -0.46 -0.02 0.15 -0.04 2.02 1.65 2k9eA10 GLN 16 HG2 -1.15 0.09 0.02 -0.04 2.40 1.32 2k9eA10 GLN 16 HG3 -1.86 -0.09 0.06 -0.04 2.39 0.46 2k9eA10 GLN 16 HE21 -0.65 -0.09 0.06 -0.04 6.97 6.25 2k9eA10 GLN 16 HE22 -0.35 0.05 -0.01 -0.04 7.69 7.35 2k9eA10 CYS 17 H -0.15 0.48 -0.34 -0.55 8.50 7.94 2k9eA10 CYS 17 HA 0.01 0.08 0.62 -0.75 4.58 4.54 2k9eA10 CYS 17 HB2 0.02 0.05 -0.07 -0.04 2.97 2.93 2k9eA10 CYS 17 HB3 0.02 0.08 -0.03 -0.04 2.97 3.01 2k9eA10 LYS 18 H -0.07 0.12 -0.66 -0.55 8.42 7.25 2k9eA10 LYS 18 HA -0.02 0.20 0.86 -0.75 4.32 4.60 2k9eA10 LYS 18 HB2 0.05 0.13 -0.05 -0.04 1.87 1.97 2k9eA10 LYS 18 HB3 0.21 -0.01 0.15 -0.04 1.79 2.10 2k9eA10 LYS 18 HG2 -0.22 -0.02 -0.07 -0.04 1.46 1.11 2k9eA10 LYS 18 HG3 -0.05 0.00 0.10 -0.04 1.46 1.48 2k9eA10 LYS 18 HD2 0.06 0.08 0.05 -0.04 1.69 1.84 2k9eA10 LYS 18 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 2k9eA10 LYS 18 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2k9eA10 LYS 18 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 2k9eA10 HIS 19 H 0.11 0.41 0.22 -0.55 8.41 8.60 2k9eA10 HIS 19 HA -0.03 0.17 0.75 -0.75 4.63 4.77 2k9eA10 HIS 19 HB2 -0.28 -0.03 0.07 -0.04 3.26 2.98 2k9eA10 HIS 19 HB3 0.02 -0.01 0.08 -0.04 3.20 3.24 2k9eA10 HIS 19 HD2 0.14 -0.00 0.01 -0.04 6.97 7.07 2k9eA10 HIS 19 HE1 0.18 0.00 0.04 -0.04 7.75 7.93 2k9eA10 SER 20 H -0.13 0.14 -0.05 -0.55 8.46 7.86 2k9eA10 SER 20 HA 0.01 0.28 0.79 -0.75 4.49 4.82 2k9eA10 SER 20 HB2 -0.34 0.19 0.17 -0.04 3.95 3.93 2k9eA10 SER 20 HB3 0.09 -0.20 -0.12 -0.04 3.93 3.66 2k9eA10 LYS 22 H 0.16 0.24 0.10 -0.55 8.42 8.37 2k9eA10 LYS 22 HA 0.05 0.07 0.14 -0.75 4.32 3.82 2k9eA10 LYS 22 HB2 0.33 -0.01 -0.01 -0.04 1.87 2.14 2k9eA10 LYS 22 HB3 0.13 0.07 0.06 -0.04 1.79 2.02 2k9eA10 LYS 22 HG2 0.17 0.05 0.07 -0.04 1.46 1.70 2k9eA10 LYS 22 HG3 0.37 -0.09 -0.10 -0.04 1.46 1.59 2k9eA10 LYS 22 HD2 0.42 -0.02 -0.10 -0.04 1.69 1.96 2k9eA10 LYS 22 HD3 0.32 0.03 -0.03 -0.04 1.68 1.95 2k9eA10 LYS 22 HE2 0.14 0.02 -0.02 -0.04 2.99 3.08 2k9eA10 LYS 22 HE3 0.13 0.03 -0.00 -0.04 2.99 3.11 2k9eA10 TYR 23 H 0.31 0.30 -0.25 -0.55 8.29 8.11 2k9eA10 TYR 23 HA 0.26 -0.01 0.85 -0.75 4.56 4.90 2k9eA10 TYR 23 HB2 0.01 0.32 0.05 -0.04 3.06 3.40 2k9eA10 TYR 23 HB3 0.03 -0.03 -0.10 -0.04 2.98 2.84 2k9eA10 TYR 23 HD2 0.05 -0.09 -0.22 -0.04 7.15 6.85 2k9eA10 TYR 23 HE2 -0.13 0.02 -0.18 -0.04 6.85 6.52 2k9eA10 ARG 24 H 0.14 0.20 0.30 -0.55 8.46 8.55 2k9eA10 ARG 24 HA 0.06 0.11 0.56 -0.75 4.34 4.32 2k9eA10 ARG 24 HB2 0.03 0.00 -0.04 -0.04 1.90 1.85 2k9eA10 ARG 24 HB3 0.03 0.09 0.12 -0.04 1.80 1.99 2k9eA10 ARG 24 HG2 0.05 0.08 0.10 -0.04 1.67 1.86 2k9eA10 ARG 24 HG3 0.08 -0.05 0.17 -0.04 1.67 1.83 2k9eA10 ARG 24 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 2k9eA10 ARG 24 HD3 0.01 0.05 -0.23 -0.04 3.22 3.01 2k9eA10 LEU 25 H 0.02 -0.07 -0.60 -0.55 8.37 7.17 2k9eA10 LEU 25 HA -0.03 0.20 0.46 -0.75 4.35 4.22 2k9eA10 LEU 25 HB2 -0.03 -0.00 0.05 -0.04 1.64 1.61 2k9eA10 LEU 25 HB3 -0.03 0.09 0.06 -0.04 1.64 1.72 2k9eA10 LEU 25 HG 0.01 -0.26 -0.52 -0.04 1.64 0.84 2k9eA10 LEU 25 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 2k9eA10 LEU 25 HD23 0.00 0.03 -0.18 -0.04 0.89 0.70 2k9eA10 SER 26 H -0.10 -0.06 -0.35 -0.55 8.46 7.41 2k9eA10 SER 26 HA -0.27 0.18 0.54 -0.75 4.49 4.18 2k9eA10 SER 26 HB2 -0.23 -0.18 -0.27 -0.04 3.95 3.23 2k9eA10 SER 26 HB3 -0.98 0.04 0.06 -0.04 3.93 3.01 2k9eA10 PHE 27 H -0.19 0.21 0.30 -0.55 8.34 8.11 2k9eA10 PHE 27 HA -0.16 0.18 0.94 -0.75 4.62 4.82 2k9eA10 PHE 27 HB2 -0.81 -0.04 0.15 -0.04 3.15 2.42 2k9eA10 PHE 27 HB3 -0.41 -0.03 0.04 -0.04 3.06 2.63 2k9eA10 PHE 27 HD2 -0.42 -0.08 -0.10 -0.04 7.28 6.64 2k9eA10 PHE 27 HE2 -0.09 -0.00 -0.06 -0.04 7.38 7.18 2k9eA10 PHE 27 HZ -0.07 0.03 -0.04 -0.04 7.32 7.19 2k9eA10 CYS 28 H 0.03 0.33 0.15 -0.55 8.50 8.46 2k9eA10 CYS 28 HA 0.04 0.20 0.95 -0.75 4.58 5.02 2k9eA10 CYS 28 HB2 0.14 0.18 0.18 -0.04 2.97 3.44 2k9eA10 CYS 28 HB3 0.07 -0.25 0.32 -0.04 2.97 3.07 2k9eA10 ARG 29 H -0.01 0.35 -0.47 -0.55 8.46 7.78 2k9eA10 ARG 29 HA -0.01 0.19 0.39 -0.75 4.34 4.16 2k9eA10 ARG 29 HB2 -0.02 0.02 0.11 -0.04 1.90 1.96 2k9eA10 ARG 29 HB3 -0.04 0.12 -0.12 -0.04 1.80 1.73 2k9eA10 ARG 29 HG2 -0.02 -0.03 -0.27 -0.04 1.67 1.31 2k9eA10 ARG 29 HG3 -0.04 -0.11 -0.21 -0.04 1.67 1.26 2k9eA10 ARG 29 HD2 -0.06 -0.26 -0.98 -0.04 3.22 1.88 2k9eA10 ARG 29 HD3 -0.11 0.45 -0.34 -0.04 3.22 3.18 2k9eA10 LYS 30 H 0.02 0.17 -0.88 -0.55 8.42 7.18 2k9eA10 LYS 30 HA 0.01 0.09 0.41 -0.75 4.32 4.07 2k9eA10 LYS 30 HB2 0.01 0.08 -0.03 -0.04 1.87 1.89 2k9eA10 LYS 30 HB3 0.00 0.23 -0.17 -0.04 1.79 1.81 2k9eA10 LYS 30 HG2 0.02 -0.31 -0.13 -0.04 1.46 1.00 2k9eA10 LYS 30 HG3 0.02 0.09 -0.09 -0.04 1.46 1.44 2k9eA10 LYS 30 HD2 0.01 0.09 -0.09 -0.04 1.69 1.66 2k9eA10 LYS 30 HD3 0.01 -0.02 -0.19 -0.04 1.68 1.44 2k9eA10 LYS 30 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2k9eA10 LYS 30 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01 2k9eA10 THR 31 H 0.03 0.05 0.01 -0.55 8.28 7.82 2k9eA10 THR 31 HA 0.03 0.18 0.48 -0.75 4.39 4.32 2k9eA10 THR 31 HB 0.05 0.05 0.06 -0.04 4.32 4.44 2k9eA10 THR 31 HG23 0.04 0.04 0.05 -0.04 1.22 1.31 2k9eA10 CYS 32 H 0.04 0.10 0.04 -0.55 8.50 8.14 2k9eA10 CYS 32 HA 0.03 0.14 0.37 -0.75 4.58 4.37 2k9eA10 CYS 32 HB2 0.05 0.02 0.21 -0.04 2.97 3.21 2k9eA10 CYS 32 HB3 0.03 0.07 0.12 -0.04 2.97 3.15 2k9eA10 GLY 33 H 0.02 0.06 -1.75 -0.55 8.43 6.21 2k9eA10 GLY 33 HA2 0.01 0.07 0.17 -0.51 4.01 3.75 2k9eA10 GLY 33 HA3 0.01 0.08 0.27 -0.51 4.01 3.87 2k9eA10 THR 34 H 0.01 -0.14 -0.65 -0.55 8.28 6.95 2k9eA10 THR 34 HA 0.00 0.20 0.58 -0.75 4.39 4.42 2k9eA10 THR 34 HB 0.01 0.00 0.06 -0.04 4.32 4.36 2k9eA10 THR 34 HG23 0.00 -0.14 -0.09 -0.04 1.22 0.95 2k9eA10 CYS 35 H 0.00 -0.13 -0.41 -0.55 8.50 7.41 2k9eA10 CYS 35 HA -0.01 0.28 0.60 -0.75 4.58 4.69 2k9eA10 CYS 35 HB2 -0.02 0.06 -0.13 -0.04 2.97 2.85 2k9eA10 CYS 35 HB3 -0.01 -0.15 -0.09 -0.04 2.97 2.67