============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 14 1.000 -6.860 8.348 1.106 -99.200 -91.000 PHE 16 1.000 4.601 8.776 -1.414 -99.200 -91.000 TYR 33 0.840 2.450 -8.649 -6.868 -99.200 -91.000 HIS 35 0.900 9.418 -7.604 -5.125 -99.200 -91.000 TRP 42 1.040 9.474 5.261 5.519 -99.200 -91.000 TRP6 42 1.020 8.755 6.724 3.814 -99.200 -91.000 HIS 47 0.900 3.190 0.522 -11.327 -99.200 -91.000 HIS 48 0.900 4.565 -2.352 -16.889 -99.200 -91.000 PHE 54 1.000 5.584 0.437 -1.168 -99.200 -91.000 TYR 58 0.840 1.185 8.129 2.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlmA9 GLY 1 HA2 0.01 -0.04 0.14 -0.51 4.01 3.60 2dlmA9 GLY 1 HA3 0.01 -0.04 0.17 -0.51 4.01 3.64 2dlmA9 SER 2 H 0.01 0.14 0.11 -0.55 8.46 8.17 2dlmA9 SER 2 HA 0.01 0.20 0.92 -0.75 4.49 4.86 2dlmA9 SER 2 HB2 0.01 -0.04 0.00 -0.04 3.95 3.88 2dlmA9 SER 2 HB3 0.01 0.06 -0.05 -0.04 3.93 3.90 2dlmA9 SER 3 H 0.01 0.17 0.14 -0.55 8.46 8.23 2dlmA9 SER 3 HA 0.02 0.11 0.77 -0.75 4.49 4.63 2dlmA9 SER 3 HB2 0.01 0.01 0.14 -0.04 3.95 4.07 2dlmA9 SER 3 HB3 0.02 -0.00 0.03 -0.04 3.93 3.93 2dlmA9 GLY 4 H 0.02 0.13 0.11 -0.55 8.43 8.13 2dlmA9 GLY 4 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 2dlmA9 GLY 4 HA3 0.01 0.08 0.39 -0.51 4.01 3.98 2dlmA9 SER 5 H 0.02 0.14 0.12 -0.55 8.46 8.20 2dlmA9 SER 5 HA 0.02 0.15 0.94 -0.75 4.49 4.85 2dlmA9 SER 5 HB2 0.02 0.02 0.04 -0.04 3.95 4.00 2dlmA9 SER 5 HB3 0.03 -0.00 0.07 -0.04 3.93 3.98 2dlmA9 SER 6 H 0.02 0.17 0.16 -0.55 8.46 8.27 2dlmA9 SER 6 HA 0.02 0.09 0.47 -0.75 4.49 4.32 2dlmA9 SER 6 HB2 0.06 0.02 0.04 -0.04 3.95 4.03 2dlmA9 SER 6 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 2dlmA9 GLY 7 H 0.04 -0.02 0.01 -0.55 8.43 7.92 2dlmA9 GLY 7 HA2 0.03 0.10 0.25 -0.51 4.01 3.88 2dlmA9 GLY 7 HA3 0.21 0.21 0.74 -0.51 4.01 4.67 2dlmA9 LYS 8 H -0.00 0.10 0.21 -0.55 8.42 8.18 2dlmA9 LYS 8 HA -0.05 0.20 0.97 -0.75 4.32 4.68 2dlmA9 LYS 8 HB2 -0.02 -0.06 0.13 -0.04 1.87 1.89 2dlmA9 LYS 8 HB3 -0.04 0.04 -0.03 -0.04 1.79 1.72 2dlmA9 LYS 8 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 2dlmA9 LYS 8 HG3 -0.01 0.08 -0.05 -0.04 1.46 1.44 2dlmA9 LYS 8 HD2 0.01 -0.16 -0.50 -0.04 1.69 0.99 2dlmA9 LYS 8 HD3 0.00 0.06 -0.03 -0.04 1.68 1.67 2dlmA9 LYS 8 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2dlmA9 LYS 8 HE3 0.00 0.02 -0.06 -0.04 2.99 2.92 2dlmA9 ALA 9 H -0.13 0.17 0.12 -0.55 8.40 8.02 2dlmA9 ALA 9 HA -0.36 0.30 0.86 -0.75 4.34 4.38 2dlmA9 ALA 9 HB3 -0.22 0.01 0.00 -0.04 1.41 1.16 2dlmA9 ALA 10 H -0.15 0.23 0.27 -0.55 8.40 8.21 2dlmA9 ALA 10 HA -0.06 0.17 0.91 -0.75 4.34 4.60 2dlmA9 ALA 10 HB3 -0.00 -0.00 -0.15 -0.04 1.41 1.21 2dlmA9 ARG 11 H -0.07 0.21 0.17 -0.55 8.46 8.21 2dlmA9 ARG 11 HA -0.09 0.37 0.72 -0.75 4.34 4.58 2dlmA9 ARG 11 HB2 -0.07 -0.01 -0.04 -0.04 1.90 1.74 2dlmA9 ARG 11 HB3 -0.08 0.03 0.07 -0.04 1.80 1.78 2dlmA9 ARG 11 HG2 -0.09 0.09 -0.32 -0.04 1.67 1.31 2dlmA9 ARG 11 HG3 -0.07 -0.18 -0.02 -0.04 1.67 1.36 2dlmA9 ARG 11 HD2 -0.06 0.01 -0.06 -0.04 3.22 3.06 2dlmA9 ARG 11 HD3 -0.06 0.00 -0.08 -0.04 3.22 3.04 2dlmA9 LEU 12 H -0.08 0.11 0.31 -0.55 8.37 8.17 2dlmA9 LEU 12 HA -0.00 0.12 0.47 -0.75 4.35 4.18 2dlmA9 LEU 12 HB2 -0.03 -0.08 0.35 -0.04 1.64 1.84 2dlmA9 LEU 12 HB3 0.07 0.29 0.02 -0.04 1.64 1.98 2dlmA9 LEU 12 HG -0.01 -0.10 0.02 -0.04 1.64 1.51 2dlmA9 LEU 12 HD13 0.07 0.01 -0.11 -0.04 0.93 0.86 2dlmA9 LEU 12 HD23 -0.14 0.03 0.03 -0.04 0.89 0.77 2dlmA9 LYS 13 H -0.07 0.48 0.41 -0.55 8.42 8.68 2dlmA9 LYS 13 HA -0.40 -0.02 0.33 -0.75 4.32 3.48 2dlmA9 LYS 13 HB2 -0.12 0.28 0.23 -0.04 1.87 2.21 2dlmA9 LYS 13 HB3 -0.87 -0.08 0.05 -0.04 1.79 0.85 2dlmA9 LYS 13 HG2 -0.16 -0.01 0.14 -0.04 1.46 1.40 2dlmA9 LYS 13 HG3 -0.09 0.07 0.03 -0.04 1.46 1.42 2dlmA9 LYS 13 HD2 -0.34 -0.03 0.08 -0.04 1.69 1.35 2dlmA9 LYS 13 HD3 -0.13 -0.02 0.02 -0.04 1.68 1.51 2dlmA9 LYS 13 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2dlmA9 LYS 13 HE3 -0.12 -0.01 0.01 -0.04 2.99 2.83 2dlmA9 PHE 14 H 0.03 0.10 -0.70 -0.55 8.34 7.21 2dlmA9 PHE 14 HA 0.02 0.10 0.50 -0.75 4.62 4.49 2dlmA9 PHE 14 HB2 0.02 -0.00 -0.18 -0.04 3.15 2.95 2dlmA9 PHE 14 HB3 0.02 -0.06 0.10 -0.04 3.06 3.08 2dlmA9 PHE 14 HD2 -0.06 -0.06 -0.06 -0.04 7.28 7.07 2dlmA9 PHE 14 HE2 -0.05 -0.03 -0.02 -0.04 7.38 7.24 2dlmA9 PHE 14 HZ -0.04 -0.04 -0.01 -0.04 7.32 7.19 2dlmA9 ASP 15 H 0.23 0.15 0.09 -0.55 8.40 8.33 2dlmA9 ASP 15 HA 0.14 -0.06 0.34 -0.75 4.63 4.30 2dlmA9 ASP 15 HB2 0.08 0.12 -0.00 -0.04 2.71 2.86 2dlmA9 ASP 15 HB3 0.09 -0.13 0.16 -0.04 2.70 2.78 2dlmA9 PHE 16 H 0.24 0.27 -0.05 -0.55 8.34 8.25 2dlmA9 PHE 16 HA 0.18 0.12 0.86 -0.75 4.62 5.02 2dlmA9 PHE 16 HB2 0.11 0.02 -0.06 -0.04 3.15 3.18 2dlmA9 PHE 16 HB3 0.03 -0.05 0.13 -0.04 3.06 3.13 2dlmA9 PHE 16 HD2 -0.25 -0.03 0.03 -0.04 7.28 6.99 2dlmA9 PHE 16 HE2 -0.07 0.01 -0.05 -0.04 7.38 7.24 2dlmA9 PHE 16 HZ 0.15 -0.09 -0.04 -0.04 7.32 7.31 2dlmA9 GLN 17 H -0.28 0.18 0.09 -0.55 8.47 7.92 2dlmA9 GLN 17 HA -0.19 0.15 0.79 -0.75 4.36 4.35 2dlmA9 GLN 17 HB2 -0.08 0.01 -0.01 -0.04 2.15 2.03 2dlmA9 GLN 17 HB3 -0.16 -0.03 0.11 -0.04 2.02 1.90 2dlmA9 GLN 17 HG2 -0.08 0.04 -0.04 -0.04 2.40 2.28 2dlmA9 GLN 17 HG3 -0.05 -0.01 -0.06 -0.04 2.39 2.22 2dlmA9 GLN 17 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.80 2dlmA9 GLN 17 HE22 -0.05 -0.02 -0.14 -0.04 7.69 7.44 2dlmA9 ALA 18 H -0.20 0.22 0.09 -0.55 8.40 7.96 2dlmA9 ALA 18 HA -0.28 0.03 0.70 -0.75 4.34 4.03 2dlmA9 ALA 18 HB3 0.12 0.06 -0.20 -0.04 1.41 1.35 2dlmA9 GLN 19 H -0.06 0.12 0.17 -0.55 8.47 8.15 2dlmA9 GLN 19 HA -0.03 0.15 0.52 -0.75 4.36 4.24 2dlmA9 GLN 19 HB2 -0.03 0.03 0.06 -0.04 2.15 2.17 2dlmA9 GLN 19 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.01 2dlmA9 GLN 19 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.31 2dlmA9 GLN 19 HG3 -0.01 0.01 -0.12 -0.04 2.39 2.23 2dlmA9 GLN 19 HE21 -0.01 0.02 0.13 -0.04 6.97 7.06 2dlmA9 GLN 19 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.66 2dlmA9 SER 20 H 0.01 -0.05 -0.02 -0.55 8.46 7.86 2dlmA9 SER 20 HA 0.00 0.26 0.77 -0.75 4.49 4.77 2dlmA9 SER 20 HB2 0.01 -0.07 0.08 -0.04 3.95 3.92 2dlmA9 SER 20 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.93 2dlmA9 PRO 21 HA 0.02 0.17 0.42 -0.51 4.44 4.54 2dlmA9 PRO 21 HB2 0.01 0.06 -0.00 -0.04 2.28 2.30 2dlmA9 PRO 21 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 2dlmA9 PRO 21 HG2 -0.00 -0.02 0.12 -0.04 2.03 2.08 2dlmA9 PRO 21 HG3 -0.00 0.07 0.10 -0.04 2.03 2.16 2dlmA9 PRO 21 HD2 -0.00 0.03 0.25 -0.04 3.68 3.91 2dlmA9 PRO 21 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 2dlmA9 LYS 22 H 0.00 0.04 -0.08 -0.55 8.42 7.84 2dlmA9 LYS 22 HA 0.01 0.12 0.44 -0.75 4.32 4.13 2dlmA9 LYS 22 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 2dlmA9 LYS 22 HB3 -0.04 -0.03 -0.05 -0.04 1.79 1.63 2dlmA9 LYS 22 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 2dlmA9 LYS 22 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 2dlmA9 LYS 22 HD2 -0.05 -0.04 -0.16 -0.04 1.69 1.40 2dlmA9 LYS 22 HD3 -0.00 0.02 0.09 -0.04 1.68 1.74 2dlmA9 LYS 22 HE2 -0.07 0.00 -0.03 -0.04 2.99 2.85 2dlmA9 LYS 22 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 2dlmA9 GLU 23 H 0.04 -0.05 -0.49 -0.55 8.60 7.55 2dlmA9 GLU 23 HA 0.13 0.02 0.45 -0.75 4.29 4.14 2dlmA9 GLU 23 HB2 0.12 0.08 0.01 -0.04 2.09 2.26 2dlmA9 GLU 23 HB3 0.35 0.07 -0.06 -0.04 1.99 2.32 2dlmA9 GLU 23 HG2 0.28 0.04 -0.00 -0.04 2.34 2.62 2dlmA9 GLU 23 HG3 0.03 -0.07 -0.03 -0.04 2.34 2.23 2dlmA9 LEU 24 H 0.28 0.52 0.28 -0.55 8.37 8.90 2dlmA9 LEU 24 HA 0.14 0.18 0.70 -0.75 4.35 4.62 2dlmA9 LEU 24 HB2 0.21 -0.04 -0.43 -0.04 1.64 1.34 2dlmA9 LEU 24 HB3 0.14 -0.06 -0.20 -0.04 1.64 1.47 2dlmA9 LEU 24 HG 0.10 -0.02 -0.45 -0.04 1.64 1.23 2dlmA9 LEU 24 HD13 0.02 0.03 -0.25 -0.04 0.93 0.69 2dlmA9 LEU 24 HD23 0.05 -0.03 -0.42 -0.04 0.89 0.45 2dlmA9 THR 25 H 0.12 0.20 0.06 -0.55 8.28 8.10 2dlmA9 THR 25 HA 0.18 0.07 0.65 -0.75 4.39 4.54 2dlmA9 THR 25 HB 0.07 -0.03 0.16 -0.04 4.32 4.47 2dlmA9 THR 25 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 2dlmA9 LEU 26 H 0.30 0.38 0.32 -0.55 8.37 8.82 2dlmA9 LEU 26 HA -0.00 0.17 0.89 -0.75 4.35 4.65 2dlmA9 LEU 26 HB2 0.12 -0.03 0.04 -0.04 1.64 1.73 2dlmA9 LEU 26 HB3 -0.05 -0.03 0.11 -0.04 1.64 1.62 2dlmA9 LEU 26 HG 0.02 0.01 -0.63 -0.04 1.64 1.00 2dlmA9 LEU 26 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.53 2dlmA9 LEU 26 HD23 -0.26 -0.00 -0.19 -0.04 0.89 0.40 2dlmA9 GLN 27 H -0.02 0.19 0.13 -0.55 8.47 8.23 2dlmA9 GLN 27 HA 0.07 0.08 0.86 -0.75 4.36 4.62 2dlmA9 GLN 27 HB2 0.00 0.02 -0.11 -0.04 2.15 2.02 2dlmA9 GLN 27 HB3 0.02 0.02 -0.00 -0.04 2.02 2.02 2dlmA9 GLN 27 HG2 0.04 -0.00 -0.03 -0.04 2.40 2.36 2dlmA9 GLN 27 HG3 0.03 0.03 -0.50 -0.04 2.39 1.91 2dlmA9 GLN 27 HE21 0.03 0.02 -0.16 -0.04 6.97 6.81 2dlmA9 GLN 27 HE22 0.03 0.01 -0.08 -0.04 7.69 7.61 2dlmA9 LYS 28 H 0.05 0.11 0.03 -0.55 8.42 8.05 2dlmA9 LYS 28 HA 0.01 0.21 0.22 -0.75 4.32 4.00 2dlmA9 LYS 28 HB2 0.08 -0.14 0.06 -0.04 1.87 1.83 2dlmA9 LYS 28 HB3 0.03 -0.01 0.17 -0.04 1.79 1.94 2dlmA9 LYS 28 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.40 2dlmA9 LYS 28 HG3 -0.03 0.05 -0.33 -0.04 1.46 1.11 2dlmA9 LYS 28 HD2 -0.14 0.18 -0.27 -0.04 1.69 1.43 2dlmA9 LYS 28 HD3 0.05 -0.13 0.05 -0.04 1.68 1.60 2dlmA9 LYS 28 HE2 -0.15 0.09 0.07 -0.04 2.99 2.95 2dlmA9 LYS 28 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.85 2dlmA9 GLY 29 H -0.05 0.23 0.33 -0.55 8.43 8.40 2dlmA9 GLY 29 HA2 -0.06 -0.01 0.28 -0.51 4.01 3.71 2dlmA9 GLY 29 HA3 -0.03 0.20 0.87 -0.51 4.01 4.54 2dlmA9 ASP 30 H -0.08 -0.03 0.30 -0.55 8.40 8.04 2dlmA9 ASP 30 HA -0.12 0.20 0.98 -0.75 4.63 4.93 2dlmA9 ASP 30 HB2 -0.13 0.03 0.20 -0.04 2.71 2.77 2dlmA9 ASP 30 HB3 -0.27 0.04 -0.02 -0.04 2.70 2.41 2dlmA9 ILE 31 H -0.10 0.19 0.15 -0.55 8.25 7.95 2dlmA9 ILE 31 HA -0.13 0.43 0.93 -0.75 4.18 4.65 2dlmA9 ILE 31 HB -0.05 0.01 0.07 -0.04 1.89 1.87 2dlmA9 ILE 31 HG12 -0.07 0.03 -0.15 -0.04 1.49 1.26 2dlmA9 ILE 31 HG13 -0.09 0.02 -0.39 -0.04 1.21 0.70 2dlmA9 ILE 31 HG23 -0.21 -0.02 -0.17 -0.04 0.93 0.49 2dlmA9 ILE 31 HD13 -0.05 -0.01 -0.21 -0.04 0.88 0.56 2dlmA9 VAL 32 H -0.17 0.22 0.30 -0.55 8.24 8.04 2dlmA9 VAL 32 HA 0.07 0.20 0.84 -0.75 4.13 4.50 2dlmA9 VAL 32 HB -0.01 -0.09 -0.04 -0.04 2.12 1.94 2dlmA9 VAL 32 HG13 -0.22 -0.02 -0.47 -0.04 0.97 0.22 2dlmA9 VAL 32 HG23 -0.32 0.02 -0.18 -0.04 0.95 0.43 2dlmA9 TYR 33 H 0.30 0.19 0.18 -0.55 8.29 8.41 2dlmA9 TYR 33 HA -0.04 0.43 1.03 -0.75 4.56 5.23 2dlmA9 TYR 33 HB2 -0.10 -0.01 0.20 -0.04 3.06 3.10 2dlmA9 TYR 33 HB3 -0.23 0.03 0.02 -0.04 2.98 2.76 2dlmA9 TYR 33 HD2 -0.01 0.00 -0.00 -0.04 7.15 7.10 2dlmA9 TYR 33 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 2dlmA9 ILE 34 H 0.02 0.26 0.22 -0.55 8.25 8.21 2dlmA9 ILE 34 HA 0.19 0.26 0.63 -0.75 4.18 4.51 2dlmA9 ILE 34 HB 0.03 -0.07 0.17 -0.04 1.89 1.99 2dlmA9 ILE 34 HG12 0.07 -0.01 -0.05 -0.04 1.49 1.46 2dlmA9 ILE 34 HG13 0.32 -0.00 -0.12 -0.04 1.21 1.37 2dlmA9 ILE 34 HG23 0.04 0.03 -0.12 -0.04 0.93 0.83 2dlmA9 ILE 34 HD13 0.07 0.03 -0.02 -0.04 0.88 0.92 2dlmA9 HIS 35 H 0.26 0.36 0.42 -0.55 8.41 8.91 2dlmA9 HIS 35 HA 0.07 0.11 0.68 -0.75 4.63 4.73 2dlmA9 HIS 35 HB2 0.07 -0.05 0.10 -0.04 3.26 3.34 2dlmA9 HIS 35 HB3 0.05 -0.01 0.02 -0.04 3.20 3.21 2dlmA9 HIS 35 HD2 0.04 -0.02 -0.02 -0.04 6.97 6.93 2dlmA9 HIS 35 HE1 0.10 -0.05 0.13 -0.04 7.75 7.88 2dlmA9 LYS 36 H 0.17 0.19 0.20 -0.55 8.42 8.42 2dlmA9 LYS 36 HA 0.06 0.22 0.80 -0.75 4.32 4.65 2dlmA9 LYS 36 HB2 0.04 0.04 0.06 -0.04 1.87 1.97 2dlmA9 LYS 36 HB3 0.07 0.03 -0.17 -0.04 1.79 1.69 2dlmA9 LYS 36 HG2 0.08 -0.06 -0.05 -0.04 1.46 1.39 2dlmA9 LYS 36 HG3 0.05 -0.03 -0.45 -0.04 1.46 0.99 2dlmA9 LYS 36 HD2 0.03 0.02 -0.08 -0.04 1.69 1.62 2dlmA9 LYS 36 HD3 0.03 -0.02 -0.11 -0.04 1.68 1.55 2dlmA9 LYS 36 HE2 0.02 -0.02 -0.22 -0.04 2.99 2.73 2dlmA9 LYS 36 HE3 0.02 0.05 -0.09 -0.04 2.99 2.94 2dlmA9 GLU 37 H 0.03 0.20 0.11 -0.55 8.60 8.39 2dlmA9 GLU 37 HA -0.00 0.02 0.91 -0.75 4.29 4.46 2dlmA9 GLU 37 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 2dlmA9 GLU 37 HB3 0.01 0.12 -0.12 -0.04 1.99 1.96 2dlmA9 GLU 37 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.27 2dlmA9 GLU 37 HG3 0.01 -0.05 -0.18 -0.04 2.34 2.08 2dlmA9 VAL 38 H -0.00 0.11 0.14 -0.55 8.24 7.94 2dlmA9 VAL 38 HA 0.01 0.11 0.49 -0.75 4.13 3.99 2dlmA9 VAL 38 HB 0.07 -0.08 -0.27 -0.04 2.12 1.80 2dlmA9 VAL 38 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.71 2dlmA9 VAL 38 HG23 0.01 0.00 -0.40 -0.04 0.95 0.53 2dlmA9 ASP 39 H 0.11 0.55 0.14 -0.55 8.40 8.65 2dlmA9 ASP 39 HA 0.06 0.29 0.87 -0.75 4.63 5.09 2dlmA9 ASP 39 HB2 0.07 0.08 -0.05 -0.04 2.71 2.77 2dlmA9 ASP 39 HB3 0.42 -0.36 0.13 -0.04 2.70 2.84 2dlmA9 LYS 40 H 0.09 0.16 0.15 -0.55 8.42 8.26 2dlmA9 LYS 40 HA 0.03 0.13 0.35 -0.75 4.32 4.07 2dlmA9 LYS 40 HB2 0.04 0.03 0.15 -0.04 1.87 2.04 2dlmA9 LYS 40 HB3 0.06 -0.06 0.07 -0.04 1.79 1.82 2dlmA9 LYS 40 HG2 0.01 0.04 0.10 -0.04 1.46 1.58 2dlmA9 LYS 40 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 2dlmA9 LYS 40 HD2 0.01 0.00 -0.43 -0.04 1.69 1.22 2dlmA9 LYS 40 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 2dlmA9 LYS 40 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2dlmA9 LYS 40 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 2dlmA9 ASN 41 H 0.13 -0.16 -0.34 -0.55 8.53 7.61 2dlmA9 ASN 41 HA -0.08 0.28 0.94 -0.75 4.76 5.15 2dlmA9 ASN 41 HB2 -0.04 0.03 -0.03 -0.04 2.88 2.80 2dlmA9 ASN 41 HB3 -0.31 -0.03 0.01 -0.04 2.79 2.42 2dlmA9 ASN 41 HD21 -0.06 0.04 -0.01 -0.04 7.03 6.97 2dlmA9 ASN 41 HD22 -0.08 0.02 0.05 -0.04 7.74 7.68 2dlmA9 TRP 42 H 0.27 -0.15 -0.00 -0.55 7.97 7.54 2dlmA9 TRP 42 HA -0.20 0.08 0.61 -0.75 4.62 4.36 2dlmA9 TRP 42 HB2 -0.08 -0.11 0.09 -0.04 3.23 3.09 2dlmA9 TRP 42 HB3 -0.14 0.13 -0.01 -0.04 3.23 3.18 2dlmA9 TRP 42 HD1 -0.04 -0.13 0.06 -0.04 7.22 7.07 2dlmA9 TRP 42 HE1 -0.00 0.04 -0.01 -0.04 10.20 10.19 2dlmA9 TRP 42 HE3 -0.13 0.02 -0.35 -0.04 7.59 7.08 2dlmA9 TRP 42 HZ2 0.03 0.03 -0.02 -0.04 7.44 7.44 2dlmA9 TRP 42 HZ3 -0.07 0.06 -0.07 -0.04 7.13 7.00 2dlmA9 TRP 42 HH2 0.07 0.03 -0.02 -0.04 7.19 7.23 2dlmA9 LEU 43 H -0.36 0.81 0.40 -0.55 8.37 8.68 2dlmA9 LEU 43 HA -0.10 -0.07 1.05 -0.75 4.35 4.47 2dlmA9 LEU 43 HB2 -0.82 0.05 -0.05 -0.04 1.64 0.78 2dlmA9 LEU 43 HB3 -0.18 0.01 0.14 -0.04 1.64 1.56 2dlmA9 LEU 43 HG -0.26 0.03 -0.29 -0.04 1.64 1.09 2dlmA9 LEU 43 HD13 -0.11 0.00 -0.08 -0.04 0.93 0.69 2dlmA9 LEU 43 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.64 2dlmA9 GLU 44 H -0.03 0.50 0.36 -0.55 8.60 8.88 2dlmA9 GLU 44 HA 0.12 0.19 1.10 -0.75 4.29 4.94 2dlmA9 GLU 44 HB2 0.05 -0.06 -0.15 -0.04 2.09 1.89 2dlmA9 GLU 44 HB3 0.10 -0.06 0.14 -0.04 1.99 2.13 2dlmA9 GLU 44 HG2 0.12 0.10 0.07 -0.04 2.34 2.59 2dlmA9 GLU 44 HG3 0.06 -0.01 -0.07 -0.04 2.34 2.28 2dlmA9 GLY 45 H 0.39 0.45 0.31 -0.55 8.43 9.03 2dlmA9 GLY 45 HA2 0.44 0.20 0.81 -0.51 4.01 4.95 2dlmA9 GLY 45 HA3 0.41 -0.01 0.19 -0.51 4.01 4.09 2dlmA9 GLU 46 H 0.30 0.21 0.19 -0.55 8.60 8.74 2dlmA9 GLU 46 HA 0.12 0.12 0.95 -0.75 4.29 4.72 2dlmA9 GLU 46 HB2 0.02 0.04 -0.08 -0.04 2.09 2.02 2dlmA9 GLU 46 HB3 0.14 -0.02 0.10 -0.04 1.99 2.18 2dlmA9 GLU 46 HG2 0.08 0.02 -0.50 -0.04 2.34 1.90 2dlmA9 GLU 46 HG3 0.03 0.03 -0.10 -0.04 2.34 2.26 2dlmA9 HIS 47 H 0.14 0.53 0.30 -0.55 8.41 8.84 2dlmA9 HIS 47 HA 0.09 0.14 1.00 -0.75 4.63 5.10 2dlmA9 HIS 47 HB2 -0.02 0.00 0.01 -0.04 3.26 3.21 2dlmA9 HIS 47 HB3 -0.00 0.12 0.20 -0.04 3.20 3.48 2dlmA9 HIS 47 HD2 0.08 0.08 0.17 -0.04 6.97 7.26 2dlmA9 HIS 47 HE1 -0.01 0.06 0.01 -0.04 7.75 7.77 2dlmA9 HIS 48 H 0.07 0.18 0.18 -0.55 8.41 8.29 2dlmA9 HIS 48 HA -0.10 0.06 0.28 -0.75 4.63 4.12 2dlmA9 HIS 48 HB2 -0.07 0.02 0.14 -0.04 3.26 3.31 2dlmA9 HIS 48 HB3 -0.23 -0.06 0.13 -0.04 3.20 3.01 2dlmA9 HIS 48 HD2 -0.06 -0.02 -0.04 -0.04 6.97 6.80 2dlmA9 HIS 48 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.67 2dlmA9 GLY 49 H -1.33 -0.14 -0.73 -0.55 8.43 5.69 2dlmA9 GLY 49 HA2 -0.50 0.08 0.57 -0.51 4.01 3.64 2dlmA9 GLY 49 HA3 -0.34 -0.07 0.30 -0.51 4.01 3.39 2dlmA9 ARG 50 H 0.02 -0.02 0.13 -0.55 8.46 8.05 2dlmA9 ARG 50 HA -0.02 0.23 0.89 -0.75 4.34 4.69 2dlmA9 ARG 50 HB2 0.07 -0.03 0.04 -0.04 1.90 1.94 2dlmA9 ARG 50 HB3 0.03 0.02 0.19 -0.04 1.80 2.00 2dlmA9 ARG 50 HG2 -0.01 0.13 -0.08 -0.04 1.67 1.67 2dlmA9 ARG 50 HG3 0.01 -0.11 -0.25 -0.04 1.67 1.28 2dlmA9 ARG 50 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2dlmA9 ARG 50 HD3 0.04 -0.02 0.03 -0.04 3.22 3.23 2dlmA9 LEU 51 H 0.03 0.25 0.23 -0.55 8.37 8.34 2dlmA9 LEU 51 HA 0.08 0.05 0.97 -0.75 4.35 4.70 2dlmA9 LEU 51 HB2 0.04 0.02 -0.05 -0.04 1.64 1.61 2dlmA9 LEU 51 HB3 0.03 -0.00 0.07 -0.04 1.64 1.70 2dlmA9 LEU 51 HG 0.07 0.13 0.25 -0.04 1.64 2.05 2dlmA9 LEU 51 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2dlmA9 LEU 51 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.66 2dlmA9 GLY 52 H 0.12 0.38 0.28 -0.55 8.43 8.66 2dlmA9 GLY 52 HA2 0.08 0.06 0.35 -0.51 4.01 3.99 2dlmA9 GLY 52 HA3 0.11 0.18 0.37 -0.51 4.01 4.16 2dlmA9 ILE 53 H 0.13 0.43 0.22 -0.55 8.25 8.48 2dlmA9 ILE 53 HA 0.22 0.21 1.01 -0.75 4.18 4.86 2dlmA9 ILE 53 HB 0.10 -0.03 0.07 -0.04 1.89 2.00 2dlmA9 ILE 53 HG12 0.02 0.30 -0.02 -0.04 1.49 1.75 2dlmA9 ILE 53 HG13 0.10 -0.14 -0.03 -0.04 1.21 1.09 2dlmA9 ILE 53 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 2dlmA9 ILE 53 HD13 -0.26 -0.03 -0.13 -0.04 0.88 0.43 2dlmA9 PHE 54 H 0.02 0.54 0.33 -0.55 8.34 8.68 2dlmA9 PHE 54 HA -0.03 0.08 0.64 -0.75 4.62 4.56 2dlmA9 PHE 54 HB2 -0.35 0.04 0.04 -0.04 3.15 2.84 2dlmA9 PHE 54 HB3 -0.10 0.07 -0.25 -0.04 3.06 2.74 2dlmA9 PHE 54 HD2 -0.06 0.09 -0.20 -0.04 7.28 7.07 2dlmA9 PHE 54 HE2 0.00 -0.03 -0.29 -0.04 7.38 7.03 2dlmA9 PHE 54 HZ 0.00 -0.01 -0.29 -0.04 7.32 6.99 2dlmA9 PRO 55 HA -0.92 0.00 0.41 -0.51 4.44 3.42 2dlmA9 PRO 55 HB2 -0.45 -0.11 -0.02 -0.04 2.28 1.65 2dlmA9 PRO 55 HB3 -1.47 0.04 0.07 -0.04 2.02 0.62 2dlmA9 PRO 55 HG2 -0.78 0.03 -0.02 -0.04 2.03 1.22 2dlmA9 PRO 55 HG3 -1.28 0.08 0.04 -0.04 2.03 0.82 2dlmA9 PRO 55 HD2 -0.78 0.17 0.20 -0.04 3.68 3.23 2dlmA9 PRO 55 HD3 -0.58 0.13 0.15 -0.04 3.65 3.31 2dlmA9 ALA 56 H -0.39 0.08 0.14 -0.55 8.40 7.68 2dlmA9 ALA 56 HA -0.11 0.16 0.73 -0.75 4.34 4.36 2dlmA9 ALA 56 HB3 -0.13 -0.00 0.14 -0.04 1.41 1.37 2dlmA9 ASN 57 H -0.13 0.01 0.14 -0.55 8.53 7.99 2dlmA9 ASN 57 HA -0.03 0.14 0.38 -0.75 4.76 4.49 2dlmA9 ASN 57 HB2 -0.04 0.07 -0.05 -0.04 2.88 2.82 2dlmA9 ASN 57 HB3 -0.05 0.03 0.12 -0.04 2.79 2.84 2dlmA9 ASN 57 HD21 -0.06 0.07 0.03 -0.04 7.03 7.02 2dlmA9 ASN 57 HD22 -0.12 -0.02 0.02 -0.04 7.74 7.58 2dlmA9 TYR 58 H 0.19 -0.06 -0.37 -0.55 8.29 7.50 2dlmA9 TYR 58 HA 0.03 0.00 0.25 -0.75 4.56 4.09 2dlmA9 TYR 58 HB2 -0.13 0.01 -0.16 -0.04 3.06 2.74 2dlmA9 TYR 58 HB3 -0.01 0.01 -0.13 -0.04 2.98 2.80 2dlmA9 TYR 58 HD2 0.00 -0.04 -0.09 -0.04 7.15 6.98 2dlmA9 TYR 58 HE2 0.17 0.01 -0.05 -0.04 6.85 6.94 2dlmA9 VAL 59 H 0.07 0.42 -0.66 -0.55 8.24 7.52 2dlmA9 VAL 59 HA 0.00 0.12 0.98 -0.75 4.13 4.48 2dlmA9 VAL 59 HB 0.01 -0.11 -0.14 -0.04 2.12 1.85 2dlmA9 VAL 59 HG13 0.06 -0.05 -0.44 -0.04 0.97 0.49 2dlmA9 VAL 59 HG23 0.12 0.01 -0.13 -0.04 0.95 0.90 2dlmA9 GLU 60 H -0.03 0.20 0.17 -0.55 8.60 8.40 2dlmA9 GLU 60 HA -0.02 0.12 0.78 -0.75 4.29 4.42 2dlmA9 GLU 60 HB2 -0.03 0.08 -0.20 -0.04 2.09 1.90 2dlmA9 GLU 60 HB3 -0.04 -0.04 0.00 -0.04 1.99 1.87 2dlmA9 GLU 60 HG2 -0.02 0.10 -0.12 -0.04 2.34 2.25 2dlmA9 GLU 60 HG3 -0.02 -0.00 0.07 -0.04 2.34 2.35 2dlmA9 VAL 61 H -0.02 0.14 0.09 -0.55 8.24 7.90 2dlmA9 VAL 61 HA -0.03 0.03 0.45 -0.75 4.13 3.83 2dlmA9 VAL 61 HB -0.02 -0.02 0.19 -0.04 2.12 2.22 2dlmA9 VAL 61 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.90 2dlmA9 VAL 61 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.90 2dlmA9 LEU 62 H -0.04 0.21 0.37 -0.55 8.37 8.36 2dlmA9 LEU 62 HA -0.03 0.05 0.38 -0.75 4.35 4.00 2dlmA9 LEU 62 HB2 -0.05 0.03 0.11 -0.04 1.64 1.70 2dlmA9 LEU 62 HB3 -0.04 -0.04 0.15 -0.04 1.64 1.68 2dlmA9 LEU 62 HG -0.05 0.03 0.19 -0.04 1.64 1.76 2dlmA9 LEU 62 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.81 2dlmA9 LEU 62 HD23 -0.04 -0.00 0.07 -0.04 0.89 0.87 2dlmA9 SER 63 H -0.03 0.09 0.15 -0.55 8.46 8.13 2dlmA9 SER 63 HA -0.02 0.09 0.67 -0.75 4.49 4.48 2dlmA9 SER 63 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2dlmA9 SER 63 HB3 -0.02 -0.01 0.12 -0.04 3.93 3.98 2dlmA9 GLY 64 H -0.01 0.13 0.11 -0.55 8.43 8.11 2dlmA9 GLY 64 HA2 -0.01 0.19 0.78 -0.51 4.01 4.45 2dlmA9 GLY 64 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 2dlmA9 PRO 65 HA -0.00 0.09 0.43 -0.51 4.44 4.45 2dlmA9 PRO 65 HB2 0.00 0.02 0.13 -0.04 2.28 2.40 2dlmA9 PRO 65 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2dlmA9 PRO 65 HG2 0.00 0.02 0.15 -0.04 2.03 2.16 2dlmA9 PRO 65 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 2dlmA9 PRO 65 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 2dlmA9 PRO 65 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 2dlmA9 SER 66 H -0.00 0.36 0.29 -0.55 8.46 8.56 2dlmA9 SER 66 HA -0.00 0.17 0.92 -0.75 4.49 4.82 2dlmA9 SER 66 HB2 -0.01 0.02 -0.13 -0.04 3.95 3.79 2dlmA9 SER 66 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 2dlmA9 SER 67 H -0.00 0.14 0.12 -0.55 8.46 8.17 2dlmA9 SER 67 HA -0.00 0.06 0.35 -0.75 4.49 4.14 2dlmA9 SER 67 HB2 -0.00 0.06 0.02 -0.04 3.95 3.99 2dlmA9 SER 67 HB3 -0.00 -0.00 0.13 -0.04 3.93 4.01 2dlmA9 GLY 68 H -0.00 -0.02 -0.24 -0.55 8.43 7.63 2dlmA9 GLY 68 HA2 -0.00 0.01 0.12 -0.51 4.01 3.63 2dlmA9 GLY 68 HA3 -0.00 0.19 0.22 -0.51 4.01 3.91