============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 10 1.000 4.001 -7.081 4.491 -99.200 -91.000 TYR 15 0.840 8.771 10.222 -3.617 -99.200 -91.000 TYR 17 0.840 -2.308 9.378 -0.201 -99.200 -91.000 PHE 27 1.000 0.985 5.848 2.599 -99.200 -91.000 PHE 46 1.000 -6.304 5.937 -6.118 -99.200 -91.000 TRP 47 1.040 -2.929 -2.235 -5.661 -99.200 -91.000 TRP6 47 1.020 -0.586 -2.364 -5.902 -99.200 -91.000 PHE 51 1.000 1.842 3.264 8.719 -99.200 -91.000 PHE 58 1.000 -2.069 1.373 -0.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl7A5 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.59 2dl7A5 GLY 1 HA3 -0.00 -0.04 0.19 -0.51 4.01 3.64 2dl7A5 SER 2 H -0.00 0.18 0.12 -0.55 8.46 8.21 2dl7A5 SER 2 HA -0.00 0.15 0.60 -0.75 4.49 4.48 2dl7A5 SER 2 HB2 -0.00 0.05 -0.30 -0.04 3.95 3.66 2dl7A5 SER 2 HB3 -0.00 0.01 -0.11 -0.04 3.93 3.78 2dl7A5 SER 3 H -0.01 0.13 0.12 -0.55 8.46 8.16 2dl7A5 SER 3 HA -0.01 0.07 0.60 -0.75 4.49 4.40 2dl7A5 SER 3 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 2dl7A5 SER 3 HB3 -0.01 0.10 -0.03 -0.04 3.93 3.96 2dl7A5 GLY 4 H -0.01 0.15 0.21 -0.55 8.43 8.24 2dl7A5 GLY 4 HA2 -0.01 0.03 0.62 -0.51 4.01 4.15 2dl7A5 GLY 4 HA3 -0.01 0.07 0.32 -0.51 4.01 3.89 2dl7A5 SER 5 H -0.00 0.08 0.17 -0.55 8.46 8.16 2dl7A5 SER 5 HA -0.00 0.09 0.41 -0.75 4.49 4.24 2dl7A5 SER 5 HB2 -0.00 -0.09 0.19 -0.04 3.95 4.00 2dl7A5 SER 5 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 2dl7A5 SER 6 H -0.00 -0.01 0.03 -0.55 8.46 7.93 2dl7A5 SER 6 HA 0.00 0.12 0.58 -0.75 4.49 4.43 2dl7A5 SER 6 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 2dl7A5 SER 6 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2dl7A5 GLY 7 H 0.01 0.07 0.03 -0.55 8.43 8.00 2dl7A5 GLY 7 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 2dl7A5 GLY 7 HA3 -0.02 0.19 0.66 -0.51 4.01 4.34 2dl7A5 VAL 8 H 0.01 0.22 0.21 -0.55 8.24 8.13 2dl7A5 VAL 8 HA -0.08 0.21 0.77 -0.75 4.13 4.27 2dl7A5 VAL 8 HB 0.07 0.03 0.06 -0.04 2.12 2.23 2dl7A5 VAL 8 HG13 0.02 0.04 -0.05 -0.04 0.97 0.94 2dl7A5 VAL 8 HG23 0.17 -0.02 -0.01 -0.04 0.95 1.04 2dl7A5 CYS 9 H -0.28 0.28 0.25 -0.55 8.50 8.21 2dl7A5 CYS 9 HA 0.08 0.21 0.91 -0.75 4.58 5.03 2dl7A5 CYS 9 HB2 -0.11 0.03 -0.12 -0.04 2.97 2.73 2dl7A5 CYS 9 HB3 -0.21 -0.02 0.03 -0.04 2.97 2.73 2dl7A5 PHE 10 H 0.14 0.27 0.28 -0.55 8.34 8.48 2dl7A5 PHE 10 HA -0.02 0.23 0.85 -0.75 4.62 4.92 2dl7A5 PHE 10 HB2 -0.02 -0.01 -0.03 -0.04 3.15 3.05 2dl7A5 PHE 10 HB3 -0.02 -0.02 0.02 -0.04 3.06 3.00 2dl7A5 PHE 10 HD2 -0.02 -0.06 -0.38 -0.04 7.28 6.79 2dl7A5 PHE 10 HE2 -0.01 -0.02 -0.12 -0.04 7.38 7.19 2dl7A5 PHE 10 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 2dl7A5 VAL 11 H 0.11 0.39 0.28 -0.55 8.24 8.47 2dl7A5 VAL 11 HA 0.06 0.20 0.68 -0.75 4.13 4.32 2dl7A5 VAL 11 HB 0.07 -0.04 -0.27 -0.04 2.12 1.84 2dl7A5 VAL 11 HG13 0.18 -0.02 -0.38 -0.04 0.97 0.70 2dl7A5 VAL 11 HG23 0.00 -0.02 -0.14 -0.04 0.95 0.75 2dl7A5 LYS 12 H -0.01 0.66 0.22 -0.55 8.42 8.74 2dl7A5 LYS 12 HA -0.09 0.40 0.90 -0.75 4.32 4.78 2dl7A5 LYS 12 HB2 -0.03 -0.02 -0.08 -0.04 1.87 1.70 2dl7A5 LYS 12 HB3 -0.04 0.00 0.06 -0.04 1.79 1.77 2dl7A5 LYS 12 HG2 -0.07 -0.00 -0.35 -0.04 1.46 1.00 2dl7A5 LYS 12 HG3 -0.04 0.03 -0.34 -0.04 1.46 1.07 2dl7A5 LYS 12 HD2 -0.04 0.06 -0.12 -0.04 1.69 1.55 2dl7A5 LYS 12 HD3 -0.03 -0.02 -0.11 -0.04 1.68 1.48 2dl7A5 LYS 12 HE2 -0.05 -0.00 -0.09 -0.04 2.99 2.81 2dl7A5 LYS 12 HE3 -0.07 -0.06 -0.18 -0.04 2.99 2.64 2dl7A5 ALA 13 H -0.24 0.67 0.25 -0.55 8.40 8.54 2dl7A5 ALA 13 HA -0.16 0.06 0.49 -0.75 4.34 3.98 2dl7A5 ALA 13 HB3 -0.31 0.02 0.09 -0.04 1.41 1.16 2dl7A5 LEU 14 H -0.05 0.43 0.55 -0.55 8.37 8.75 2dl7A5 LEU 14 HA -0.27 0.00 0.34 -0.75 4.35 3.67 2dl7A5 LEU 14 HB2 -0.06 0.06 0.05 -0.04 1.64 1.65 2dl7A5 LEU 14 HB3 -0.72 -0.04 0.03 -0.04 1.64 0.87 2dl7A5 LEU 14 HG -0.06 0.02 -0.01 -0.04 1.64 1.55 2dl7A5 LEU 14 HD13 0.09 -0.00 -0.25 -0.04 0.93 0.72 2dl7A5 LEU 14 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.72 2dl7A5 TYR 15 H 0.12 0.29 -0.18 -0.55 8.29 7.96 2dl7A5 TYR 15 HA 0.05 0.08 0.78 -0.75 4.56 4.72 2dl7A5 TYR 15 HB2 0.06 -0.01 0.02 -0.04 3.06 3.09 2dl7A5 TYR 15 HB3 0.04 -0.00 0.06 -0.04 2.98 3.03 2dl7A5 TYR 15 HD2 0.03 -0.02 -0.01 -0.04 7.15 7.11 2dl7A5 TYR 15 HE2 0.01 0.00 -0.04 -0.04 6.85 6.79 2dl7A5 ASP 16 H 0.15 0.05 0.05 -0.55 8.40 8.11 2dl7A5 ASP 16 HA 0.20 0.29 0.22 -0.75 4.63 4.58 2dl7A5 ASP 16 HB2 0.08 -0.16 0.07 -0.04 2.71 2.65 2dl7A5 ASP 16 HB3 0.08 -0.04 0.09 -0.04 2.70 2.78 2dl7A5 TYR 17 H 0.03 0.51 0.35 -0.55 8.29 8.63 2dl7A5 TYR 17 HA -0.06 0.16 0.99 -0.75 4.56 4.89 2dl7A5 TYR 17 HB2 0.04 0.05 0.02 -0.04 3.06 3.13 2dl7A5 TYR 17 HB3 -1.21 -0.07 0.19 -0.04 2.98 1.85 2dl7A5 TYR 17 HD2 -0.16 -0.08 -0.31 -0.04 7.15 6.56 2dl7A5 TYR 17 HE2 0.02 -0.13 -0.17 -0.04 6.85 6.52 2dl7A5 GLU 18 H -0.64 0.19 0.14 -0.55 8.60 7.74 2dl7A5 GLU 18 HA -0.08 0.14 0.89 -0.75 4.29 4.49 2dl7A5 GLU 18 HB2 -0.11 0.04 -0.10 -0.04 2.09 1.88 2dl7A5 GLU 18 HB3 -0.11 0.03 -0.06 -0.04 1.99 1.80 2dl7A5 GLU 18 HG2 -0.22 0.02 0.05 -0.04 2.34 2.15 2dl7A5 GLU 18 HG3 -0.35 -0.03 0.15 -0.04 2.34 2.08 2dl7A5 GLY 19 H 0.03 0.19 -0.02 -0.55 8.43 8.08 2dl7A5 GLY 19 HA2 0.23 0.09 0.78 -0.51 4.01 4.61 2dl7A5 GLY 19 HA3 0.15 0.08 0.05 -0.51 4.01 3.77 2dl7A5 GLN 20 H 0.04 0.19 0.13 -0.55 8.47 8.29 2dl7A5 GLN 20 HA -0.00 0.09 0.35 -0.75 4.36 4.04 2dl7A5 GLN 20 HB2 0.02 -0.05 0.11 -0.04 2.15 2.18 2dl7A5 GLN 20 HB3 0.00 0.02 0.03 -0.04 2.02 2.04 2dl7A5 GLN 20 HG2 -0.03 0.02 0.05 -0.04 2.40 2.41 2dl7A5 GLN 20 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 2dl7A5 GLN 20 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2dl7A5 GLN 20 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 2dl7A5 THR 21 H 0.05 0.04 -0.16 -0.55 8.28 7.66 2dl7A5 THR 21 HA 0.02 0.27 0.82 -0.75 4.39 4.75 2dl7A5 THR 21 HB 0.02 -0.04 0.11 -0.04 4.32 4.37 2dl7A5 THR 21 HG23 0.01 0.08 -0.25 -0.04 1.22 1.02 2dl7A5 ASP 22 H 0.03 0.17 0.13 -0.55 8.40 8.18 2dl7A5 ASP 22 HA 0.04 0.12 0.37 -0.75 4.63 4.40 2dl7A5 ASP 22 HB2 0.03 -0.09 0.17 -0.04 2.71 2.78 2dl7A5 ASP 22 HB3 0.03 0.09 0.03 -0.04 2.70 2.82 2dl7A5 ASP 23 H 0.03 -0.03 -0.26 -0.55 8.40 7.60 2dl7A5 ASP 23 HA 0.04 0.05 0.36 -0.75 4.63 4.33 2dl7A5 ASP 23 HB2 0.02 -0.03 -0.03 -0.04 2.71 2.63 2dl7A5 ASP 23 HB3 0.01 0.01 0.04 -0.04 2.70 2.73 2dl7A5 GLU 24 H 0.06 0.28 -0.38 -0.55 8.60 8.01 2dl7A5 GLU 24 HA 0.10 0.06 0.74 -0.75 4.29 4.43 2dl7A5 GLU 24 HB2 0.14 0.00 0.06 -0.04 2.09 2.25 2dl7A5 GLU 24 HB3 0.26 0.03 0.15 -0.04 1.99 2.40 2dl7A5 GLU 24 HG2 0.21 0.09 0.07 -0.04 2.34 2.67 2dl7A5 GLU 24 HG3 0.08 -0.08 0.01 -0.04 2.34 2.32 2dl7A5 LEU 25 H -0.10 0.31 0.15 -0.55 8.37 8.17 2dl7A5 LEU 25 HA 0.01 0.23 0.82 -0.75 4.35 4.66 2dl7A5 LEU 25 HB2 0.14 -0.07 -0.31 -0.04 1.64 1.36 2dl7A5 LEU 25 HB3 -0.01 -0.04 -0.17 -0.04 1.64 1.38 2dl7A5 LEU 25 HG 0.10 0.03 -0.25 -0.04 1.64 1.48 2dl7A5 LEU 25 HD13 0.14 0.03 -0.36 -0.04 0.93 0.69 2dl7A5 LEU 25 HD23 0.14 -0.01 -0.25 -0.04 0.89 0.73 2dl7A5 SER 26 H -0.06 0.21 0.04 -0.55 8.46 8.10 2dl7A5 SER 26 HA -0.30 0.33 0.93 -0.75 4.49 4.70 2dl7A5 SER 26 HB2 -0.05 0.09 0.11 -0.04 3.95 4.06 2dl7A5 SER 26 HB3 -0.01 -0.13 0.02 -0.04 3.93 3.76 2dl7A5 PHE 27 H -0.84 0.27 0.25 -0.55 8.34 7.47 2dl7A5 PHE 27 HA -0.31 0.22 0.88 -0.75 4.62 4.65 2dl7A5 PHE 27 HB2 -0.47 0.06 -0.03 -0.04 3.15 2.67 2dl7A5 PHE 27 HB3 -1.04 0.03 -0.10 -0.04 3.06 1.92 2dl7A5 PHE 27 HD2 -0.26 0.05 -0.20 -0.04 7.28 6.82 2dl7A5 PHE 27 HE2 -0.24 0.02 -0.14 -0.04 7.38 6.99 2dl7A5 PHE 27 HZ -0.32 -0.11 -0.07 -0.04 7.32 6.77 2dl7A5 PRO 28 HA 0.07 0.07 0.40 -0.51 4.44 4.46 2dl7A5 PRO 28 HB2 0.07 0.09 -0.04 -0.04 2.28 2.36 2dl7A5 PRO 28 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 2dl7A5 PRO 28 HG2 0.11 0.04 -0.19 -0.04 2.03 1.96 2dl7A5 PRO 28 HG3 0.17 0.08 0.00 -0.04 2.03 2.23 2dl7A5 PRO 28 HD2 -0.12 0.07 0.17 -0.04 3.68 3.76 2dl7A5 PRO 28 HD3 0.10 0.19 0.14 -0.04 3.65 4.04 2dl7A5 GLU 29 H 0.05 0.13 0.10 -0.55 8.60 8.33 2dl7A5 GLU 29 HA 0.04 0.07 0.40 -0.75 4.29 4.04 2dl7A5 GLU 29 HB2 0.05 -0.10 0.17 -0.04 2.09 2.17 2dl7A5 GLU 29 HB3 0.02 0.01 0.22 -0.04 1.99 2.20 2dl7A5 GLU 29 HG2 -0.05 0.07 -0.18 -0.04 2.34 2.15 2dl7A5 GLU 29 HG3 -0.03 0.08 0.08 -0.04 2.34 2.42 2dl7A5 GLY 30 H -0.02 0.40 0.22 -0.55 8.43 8.48 2dl7A5 GLY 30 HA2 -0.06 0.02 0.18 -0.51 4.01 3.64 2dl7A5 GLY 30 HA3 -0.02 0.15 0.78 -0.51 4.01 4.41 2dl7A5 ALA 31 H -0.10 0.12 0.15 -0.55 8.40 8.03 2dl7A5 ALA 31 HA 0.09 0.21 0.85 -0.75 4.34 4.73 2dl7A5 ALA 31 HB3 -0.17 0.04 -0.04 -0.04 1.41 1.20 2dl7A5 ILE 32 H 0.20 0.19 0.14 -0.55 8.25 8.23 2dl7A5 ILE 32 HA 0.01 0.28 0.84 -0.75 4.18 4.56 2dl7A5 ILE 32 HB 0.10 0.00 0.10 -0.04 1.89 2.06 2dl7A5 ILE 32 HG12 0.04 -0.01 -0.07 -0.04 1.49 1.41 2dl7A5 ILE 32 HG13 -0.00 0.02 -0.04 -0.04 1.21 1.15 2dl7A5 ILE 32 HG23 0.13 -0.01 -0.17 -0.04 0.93 0.84 2dl7A5 ILE 32 HD13 -0.01 0.02 -0.20 -0.04 0.88 0.65 2dl7A5 ILE 33 H -0.03 0.58 0.33 -0.55 8.25 8.58 2dl7A5 ILE 33 HA 0.11 0.26 0.98 -0.75 4.18 4.78 2dl7A5 ILE 33 HB -0.36 -0.05 -0.03 -0.04 1.89 1.41 2dl7A5 ILE 33 HG12 -0.29 0.03 -0.27 -0.04 1.49 0.92 2dl7A5 ILE 33 HG13 -0.42 -0.04 -0.60 -0.04 1.21 0.11 2dl7A5 ILE 33 HG23 -0.22 0.02 -0.36 -0.04 0.93 0.33 2dl7A5 ILE 33 HD13 -1.50 -0.02 -0.21 -0.04 0.88 -0.89 2dl7A5 ARG 34 H 0.04 0.57 0.27 -0.55 8.46 8.78 2dl7A5 ARG 34 HA -0.72 0.19 0.79 -0.75 4.34 3.84 2dl7A5 ARG 34 HB2 0.02 0.01 0.13 -0.04 1.90 2.02 2dl7A5 ARG 34 HB3 -0.08 -0.13 0.25 -0.04 1.80 1.80 2dl7A5 ARG 34 HG2 -0.37 0.04 -0.20 -0.04 1.67 1.10 2dl7A5 ARG 34 HG3 -1.11 0.07 0.07 -0.04 1.67 0.65 2dl7A5 ARG 34 HD2 -0.04 -0.07 0.02 -0.04 3.22 3.08 2dl7A5 ARG 34 HD3 -0.07 0.05 -0.00 -0.04 3.22 3.15 2dl7A5 ILE 35 H -0.43 0.45 0.17 -0.55 8.25 7.88 2dl7A5 ILE 35 HA -0.02 0.01 0.39 -0.75 4.18 3.80 2dl7A5 ILE 35 HB -0.29 -0.02 0.08 -0.04 1.89 1.62 2dl7A5 ILE 35 HG12 -0.11 0.05 -0.18 -0.04 1.49 1.20 2dl7A5 ILE 35 HG13 -0.23 0.01 -0.18 -0.04 1.21 0.77 2dl7A5 ILE 35 HG23 -0.45 -0.00 -0.29 -0.04 0.93 0.15 2dl7A5 ILE 35 HD13 0.16 -0.00 -0.22 -0.04 0.88 0.77 2dl7A5 LEU 36 H -0.02 0.32 0.55 -0.55 8.37 8.67 2dl7A5 LEU 36 HA -0.09 0.10 0.61 -0.75 4.35 4.22 2dl7A5 LEU 36 HB2 0.01 0.12 0.19 -0.04 1.64 1.91 2dl7A5 LEU 36 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 2dl7A5 LEU 36 HG -0.03 0.01 0.13 -0.04 1.64 1.72 2dl7A5 LEU 36 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 2dl7A5 LEU 36 HD23 -0.03 0.01 0.03 -0.04 0.89 0.86 2dl7A5 ASN 37 H -0.05 0.57 0.23 -0.55 8.53 8.74 2dl7A5 ASN 37 HA -0.11 0.15 0.81 -0.75 4.76 4.85 2dl7A5 ASN 37 HB2 -0.01 -0.01 0.15 -0.04 2.88 2.97 2dl7A5 ASN 37 HB3 -0.03 -0.05 0.07 -0.04 2.79 2.74 2dl7A5 ASN 37 HD21 -0.00 -0.04 -0.10 -0.04 7.03 6.85 2dl7A5 ASN 37 HD22 -0.01 0.05 -0.12 -0.04 7.74 7.61 2dl7A5 LYS 38 H -0.23 0.26 0.04 -0.55 8.42 7.93 2dl7A5 LYS 38 HA -0.39 0.16 0.85 -0.75 4.32 4.19 2dl7A5 LYS 38 HB2 -1.24 0.05 0.13 -0.04 1.87 0.76 2dl7A5 LYS 38 HB3 -1.60 -0.02 -0.06 -0.04 1.79 0.07 2dl7A5 LYS 38 HG2 -0.42 0.01 -0.06 -0.04 1.46 0.94 2dl7A5 LYS 38 HG3 -0.31 0.02 -0.13 -0.04 1.46 1.01 2dl7A5 LYS 38 HD2 -0.70 -0.02 -0.07 -0.04 1.69 0.85 2dl7A5 LYS 38 HD3 -0.32 0.04 -0.06 -0.04 1.68 1.30 2dl7A5 LYS 38 HE2 -0.21 -0.00 -0.03 -0.04 2.99 2.71 2dl7A5 LYS 38 HE3 -1.17 -0.01 -0.02 -0.04 2.99 1.75 2dl7A5 GLU 39 H -0.05 0.05 -0.21 -0.55 8.60 7.84 2dl7A5 GLU 39 HA 0.02 0.12 0.44 -0.75 4.29 4.11 2dl7A5 GLU 39 HB2 0.01 0.00 0.19 -0.04 2.09 2.25 2dl7A5 GLU 39 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 2dl7A5 GLU 39 HG2 -0.03 0.06 0.02 -0.04 2.34 2.34 2dl7A5 GLU 39 HG3 -0.04 -0.08 0.08 -0.04 2.34 2.26 2dl7A5 ASN 40 H 0.15 0.39 0.23 -0.55 8.53 8.76 2dl7A5 ASN 40 HA 0.11 0.03 0.44 -0.75 4.76 4.59 2dl7A5 ASN 40 HB2 0.24 0.03 -0.06 -0.04 2.88 3.05 2dl7A5 ASN 40 HB3 0.14 0.01 0.10 -0.04 2.79 3.00 2dl7A5 ASN 40 HD21 0.03 0.31 -0.15 -0.04 7.03 7.17 2dl7A5 ASN 40 HD22 0.05 -0.07 0.03 -0.04 7.74 7.70 2dl7A5 GLN 41 H 0.05 0.33 -0.62 -0.55 8.47 7.68 2dl7A5 GLN 41 HA 0.03 0.14 0.48 -0.75 4.36 4.26 2dl7A5 GLN 41 HB2 0.02 -0.05 -0.01 -0.04 2.15 2.08 2dl7A5 GLN 41 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 2dl7A5 GLN 41 HG2 0.02 0.04 -0.08 -0.04 2.40 2.34 2dl7A5 GLN 41 HG3 0.02 0.01 0.01 -0.04 2.39 2.39 2dl7A5 GLN 41 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2dl7A5 GLN 41 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 2dl7A5 ASP 42 H 0.03 -0.03 0.03 -0.55 8.40 7.88 2dl7A5 ASP 42 HA 0.01 0.24 0.85 -0.75 4.63 4.98 2dl7A5 ASP 42 HB2 0.01 -0.07 0.11 -0.04 2.71 2.72 2dl7A5 ASP 42 HB3 0.01 -0.00 -0.06 -0.04 2.70 2.61 2dl7A5 ASP 43 H 0.03 -0.06 0.05 -0.55 8.40 7.88 2dl7A5 ASP 43 HA 0.00 0.00 0.30 -0.75 4.63 4.18 2dl7A5 ASP 43 HB2 0.04 0.02 0.10 -0.04 2.71 2.84 2dl7A5 ASP 43 HB3 0.07 0.06 -0.09 -0.04 2.70 2.70 2dl7A5 ASP 44 H 0.00 0.01 0.13 -0.55 8.40 8.00 2dl7A5 ASP 44 HA 0.03 0.21 0.49 -0.75 4.63 4.59 2dl7A5 ASP 44 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.78 2dl7A5 ASP 44 HB3 0.08 -0.12 0.10 -0.04 2.70 2.72 2dl7A5 GLY 45 H 0.25 -0.09 0.00 -0.55 8.43 8.05 2dl7A5 GLY 45 HA2 -0.04 0.16 0.26 -0.51 4.01 3.88 2dl7A5 GLY 45 HA3 -0.02 0.08 0.35 -0.51 4.01 3.90 2dl7A5 PHE 46 H 0.20 0.02 0.06 -0.55 8.34 8.06 2dl7A5 PHE 46 HA -0.35 0.31 1.02 -0.75 4.62 4.84 2dl7A5 PHE 46 HB2 -0.08 -0.11 0.02 -0.04 3.15 2.93 2dl7A5 PHE 46 HB3 -0.16 0.04 0.00 -0.04 3.06 2.90 2dl7A5 PHE 46 HD2 -0.06 -0.21 -0.47 -0.04 7.28 6.49 2dl7A5 PHE 46 HE2 0.03 0.02 -0.11 -0.04 7.38 7.29 2dl7A5 PHE 46 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 2dl7A5 TRP 47 H -0.57 0.38 0.29 -0.55 7.97 7.53 2dl7A5 TRP 47 HA -0.22 0.26 0.90 -0.75 4.62 4.80 2dl7A5 TRP 47 HB2 -1.12 -0.08 0.02 -0.04 3.23 2.01 2dl7A5 TRP 47 HB3 -0.33 -0.04 0.01 -0.04 3.23 2.83 2dl7A5 TRP 47 HD1 -0.11 0.11 -0.17 -0.04 7.22 7.01 2dl7A5 TRP 47 HE1 -0.05 0.12 -0.02 -0.04 10.20 10.22 2dl7A5 TRP 47 HE3 0.18 -0.09 -0.11 -0.04 7.59 7.53 2dl7A5 TRP 47 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.39 2dl7A5 TRP 47 HZ3 0.06 -0.03 -0.10 -0.04 7.13 7.01 2dl7A5 TRP 47 HH2 0.01 0.01 -0.02 -0.04 7.19 7.14 2dl7A5 GLU 48 H 0.05 0.42 0.23 -0.55 8.60 8.75 2dl7A5 GLU 48 HA 0.19 0.35 1.12 -0.75 4.29 5.19 2dl7A5 GLU 48 HB2 0.06 -0.00 -0.05 -0.04 2.09 2.06 2dl7A5 GLU 48 HB3 0.05 -0.10 0.20 -0.04 1.99 2.10 2dl7A5 GLU 48 HG2 0.09 -0.07 -0.05 -0.04 2.34 2.27 2dl7A5 GLU 48 HG3 0.11 0.27 0.09 -0.04 2.34 2.77 2dl7A5 GLY 49 H 0.45 0.43 0.25 -0.55 8.43 9.01 2dl7A5 GLY 49 HA2 0.10 0.00 0.89 -0.51 4.01 4.49 2dl7A5 GLY 49 HA3 0.19 0.09 0.28 -0.51 4.01 4.06 2dl7A5 GLU 50 H 0.04 0.30 0.33 -0.55 8.60 8.72 2dl7A5 GLU 50 HA 0.12 0.34 1.03 -0.75 4.29 5.03 2dl7A5 GLU 50 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 2dl7A5 GLU 50 HB3 0.04 -0.00 0.17 -0.04 1.99 2.16 2dl7A5 GLU 50 HG2 0.07 -0.26 0.12 -0.04 2.34 2.23 2dl7A5 GLU 50 HG3 0.06 0.12 -0.09 -0.04 2.34 2.38 2dl7A5 PHE 51 H 0.20 0.72 0.35 -0.55 8.34 9.05 2dl7A5 PHE 51 HA 0.02 0.26 0.98 -0.75 4.62 5.12 2dl7A5 PHE 51 HB2 0.07 0.00 -0.06 -0.04 3.15 3.12 2dl7A5 PHE 51 HB3 0.07 -0.06 0.15 -0.04 3.06 3.17 2dl7A5 PHE 51 HD2 0.04 0.13 0.06 -0.04 7.28 7.47 2dl7A5 PHE 51 HE2 0.04 -0.06 0.06 -0.04 7.38 7.38 2dl7A5 PHE 51 HZ 0.05 -0.00 0.04 -0.04 7.32 7.37 2dl7A5 ASN 52 H 0.03 0.09 -0.24 -0.55 8.53 7.86 2dl7A5 ASN 52 HA -0.04 0.03 0.30 -0.75 4.76 4.29 2dl7A5 ASN 52 HB2 -0.16 -0.02 -0.15 -0.04 2.88 2.51 2dl7A5 ASN 52 HB3 -0.38 0.25 0.33 -0.04 2.79 2.94 2dl7A5 ASN 52 HD21 -0.17 0.02 0.06 -0.04 7.03 6.91 2dl7A5 ASN 52 HD22 -0.08 -0.01 0.06 -0.04 7.74 7.66 2dl7A5 GLY 53 H 0.01 -0.03 -0.09 -0.55 8.43 7.78 2dl7A5 GLY 53 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 2dl7A5 GLY 53 HA3 -0.02 0.23 0.62 -0.51 4.01 4.33 2dl7A5 ARG 54 H 0.10 0.08 -0.07 -0.55 8.46 8.02 2dl7A5 ARG 54 HA 0.09 0.25 0.98 -0.75 4.34 4.91 2dl7A5 ARG 54 HB2 0.29 0.00 0.08 -0.04 1.90 2.22 2dl7A5 ARG 54 HB3 0.16 0.05 -0.02 -0.04 1.80 1.95 2dl7A5 ARG 54 HG2 0.10 0.03 -0.16 -0.04 1.67 1.59 2dl7A5 ARG 54 HG3 0.16 0.05 -0.01 -0.04 1.67 1.83 2dl7A5 ARG 54 HD2 0.08 0.00 0.05 -0.04 3.22 3.31 2dl7A5 ARG 54 HD3 0.08 0.01 0.12 -0.04 3.22 3.38 2dl7A5 ILE 55 H 0.09 0.29 0.19 -0.55 8.25 8.27 2dl7A5 ILE 55 HA 0.12 0.20 1.01 -0.75 4.18 4.75 2dl7A5 ILE 55 HB 0.06 0.01 0.07 -0.04 1.89 1.99 2dl7A5 ILE 55 HG12 0.05 0.02 -0.10 -0.04 1.49 1.42 2dl7A5 ILE 55 HG13 0.08 -0.00 -0.21 -0.04 1.21 1.04 2dl7A5 ILE 55 HG23 0.08 0.02 -0.15 -0.04 0.93 0.84 2dl7A5 ILE 55 HD13 0.05 -0.02 -0.25 -0.04 0.88 0.62 2dl7A5 GLY 56 H 0.16 0.28 0.20 -0.55 8.43 8.53 2dl7A5 GLY 56 HA2 0.10 0.15 0.50 -0.51 4.01 4.26 2dl7A5 GLY 56 HA3 0.11 0.13 -0.06 -0.51 4.01 3.68 2dl7A5 VAL 57 H 0.14 0.30 0.49 -0.55 8.24 8.61 2dl7A5 VAL 57 HA 0.20 0.36 1.16 -0.75 4.13 5.10 2dl7A5 VAL 57 HB 0.14 -0.02 0.02 -0.04 2.12 2.21 2dl7A5 VAL 57 HG13 0.06 0.03 -0.13 -0.04 0.97 0.88 2dl7A5 VAL 57 HG23 0.07 -0.01 -0.11 -0.04 0.95 0.86 2dl7A5 PHE 58 H -0.29 0.44 0.30 -0.55 8.34 8.24 2dl7A5 PHE 58 HA -0.11 0.26 0.95 -0.75 4.62 4.96 2dl7A5 PHE 58 HB2 -0.04 -0.13 0.07 -0.04 3.15 3.01 2dl7A5 PHE 58 HB3 -0.06 0.13 -0.05 -0.04 3.06 3.04 2dl7A5 PHE 58 HD2 0.06 -0.09 -0.21 -0.04 7.28 7.01 2dl7A5 PHE 58 HE2 0.27 -0.03 -0.18 -0.04 7.38 7.40 2dl7A5 PHE 58 HZ 0.16 0.01 -0.36 -0.04 7.32 7.10 2dl7A5 PRO 59 HA -1.90 0.19 0.43 -0.51 4.44 2.65 2dl7A5 PRO 59 HB2 -0.33 0.06 0.10 -0.04 2.28 2.07 2dl7A5 PRO 59 HB3 -0.56 0.07 0.12 -0.04 2.02 1.61 2dl7A5 PRO 59 HG2 0.03 -0.21 0.08 -0.04 2.03 1.88 2dl7A5 PRO 59 HG3 0.17 0.13 0.10 -0.04 2.03 2.39 2dl7A5 PRO 59 HD2 0.06 0.09 0.25 -0.04 3.68 4.04 2dl7A5 PRO 59 HD3 0.21 0.21 0.22 -0.04 3.65 4.25 2dl7A5 SER 60 H -0.09 -0.06 -0.77 -0.55 8.46 6.99 2dl7A5 SER 60 HA 0.08 -0.06 0.19 -0.75 4.49 3.95 2dl7A5 SER 60 HB2 -1.85 -0.01 0.10 -0.04 3.95 2.14 2dl7A5 SER 60 HB3 -1.17 -0.10 -0.09 -0.04 3.93 2.52 2dl7A5 VAL 61 H -0.07 -0.23 -0.36 -0.55 8.24 7.03 2dl7A5 VAL 61 HA -0.10 0.29 0.93 -0.75 4.13 4.50 2dl7A5 VAL 61 HB -0.06 0.00 0.05 -0.04 2.12 2.07 2dl7A5 VAL 61 HG13 -0.21 0.05 -0.15 -0.04 0.97 0.62 2dl7A5 VAL 61 HG23 -0.06 -0.07 -0.06 -0.04 0.95 0.71 2dl7A5 LEU 62 H 0.07 -0.12 0.07 -0.55 8.37 7.84 2dl7A5 LEU 62 HA 0.20 0.22 0.60 -0.75 4.35 4.61 2dl7A5 LEU 62 HB2 0.28 -0.06 0.06 -0.04 1.64 1.89 2dl7A5 LEU 62 HB3 0.30 0.08 0.19 -0.04 1.64 2.17 2dl7A5 LEU 62 HG 0.14 -0.11 0.02 -0.04 1.64 1.65 2dl7A5 LEU 62 HD13 0.29 0.02 0.03 -0.04 0.93 1.23 2dl7A5 LEU 62 HD23 0.06 0.02 -0.02 -0.04 0.89 0.91 2dl7A5 VAL 63 H 0.06 0.04 -0.66 -0.55 8.24 7.14 2dl7A5 VAL 63 HA -0.03 0.18 0.96 -0.75 4.13 4.48 2dl7A5 VAL 63 HB -0.04 -0.02 -0.36 -0.04 2.12 1.66 2dl7A5 VAL 63 HG13 -0.22 -0.03 -0.37 -0.04 0.97 0.30 2dl7A5 VAL 63 HG23 0.19 -0.00 -0.29 -0.04 0.95 0.81 2dl7A5 GLU 64 H -0.01 0.55 0.23 -0.55 8.60 8.82 2dl7A5 GLU 64 HA 0.05 0.19 0.95 -0.75 4.29 4.72 2dl7A5 GLU 64 HB2 0.01 0.04 -0.06 -0.04 2.09 2.04 2dl7A5 GLU 64 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 2dl7A5 GLU 64 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 2dl7A5 GLU 64 HG3 0.02 0.20 -0.24 -0.04 2.34 2.28 2dl7A5 GLU 65 H 0.08 0.16 0.13 -0.55 8.60 8.42 2dl7A5 GLU 65 HA 0.08 0.11 0.54 -0.75 4.29 4.27 2dl7A5 GLU 65 HB2 0.07 -0.01 0.13 -0.04 2.09 2.24 2dl7A5 GLU 65 HB3 0.06 0.08 -0.03 -0.04 1.99 2.05 2dl7A5 GLU 65 HG2 0.10 0.04 0.08 -0.04 2.34 2.52 2dl7A5 GLU 65 HG3 0.16 -0.01 0.04 -0.04 2.34 2.50 2dl7A5 LEU 66 H 0.06 0.28 0.27 -0.55 8.37 8.44 2dl7A5 LEU 66 HA 0.02 0.13 0.73 -0.75 4.35 4.47 2dl7A5 LEU 66 HB2 0.05 0.01 0.13 -0.04 1.64 1.79 2dl7A5 LEU 66 HB3 0.00 -0.01 0.01 -0.04 1.64 1.59 2dl7A5 LEU 66 HG 0.05 -0.02 -0.15 -0.04 1.64 1.49 2dl7A5 LEU 66 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2dl7A5 LEU 66 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 2dl7A5 SER 67 H 0.01 0.19 0.07 -0.55 8.46 8.19 2dl7A5 SER 67 HA 0.01 0.21 0.77 -0.75 4.49 4.73 2dl7A5 SER 67 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 2dl7A5 SER 67 HB3 0.01 0.00 0.17 -0.04 3.93 4.06 2dl7A5 SER 68 H -0.00 0.21 -0.48 -0.55 8.46 7.64 2dl7A5 SER 68 HA -0.01 0.17 0.88 -0.75 4.49 4.78 2dl7A5 SER 68 HB2 -0.02 -0.06 -0.09 -0.04 3.95 3.74 2dl7A5 SER 68 HB3 -0.04 0.01 0.02 -0.04 3.93 3.88 2dl7A5 GLY 69 H -0.01 0.17 -0.13 -0.55 8.43 7.92 2dl7A5 GLY 69 HA2 -0.02 0.08 0.47 -0.51 4.01 4.04 2dl7A5 GLY 69 HA3 -0.01 0.07 0.30 -0.51 4.01 3.87 2dl7A5 PRO 70 HA -0.01 0.07 0.42 -0.51 4.44 4.42 2dl7A5 PRO 70 HB2 -0.00 0.03 0.11 -0.04 2.28 2.38 2dl7A5 PRO 70 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2dl7A5 PRO 70 HG2 -0.00 0.04 0.13 -0.04 2.03 2.16 2dl7A5 PRO 70 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2dl7A5 PRO 70 HD2 -0.00 0.10 0.05 -0.04 3.68 3.79 2dl7A5 PRO 70 HD3 -0.00 0.13 0.11 -0.04 3.65 3.85 2dl7A5 SER 71 H -0.01 0.29 0.26 -0.55 8.46 8.46 2dl7A5 SER 71 HA -0.01 0.13 0.71 -0.75 4.49 4.57 2dl7A5 SER 71 HB2 -0.01 -0.01 0.22 -0.04 3.95 4.11 2dl7A5 SER 71 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 2dl7A5 SER 72 H -0.00 0.32 0.06 -0.55 8.46 8.30 2dl7A5 SER 72 HA -0.00 0.13 0.92 -0.75 4.49 4.79 2dl7A5 SER 72 HB2 -0.00 -0.01 -0.18 -0.04 3.95 3.71 2dl7A5 SER 72 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 2dl7A5 GLY 73 H -0.00 0.15 -0.02 -0.55 8.43 8.02 2dl7A5 GLY 73 HA2 -0.00 0.05 0.18 -0.51 4.01 3.72 2dl7A5 GLY 73 HA3 -0.00 0.10 0.20 -0.51 4.01 3.79