============================================================================= 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 4.069 -6.895 4.658 -99.200 -91.000 TYR 15 0.840 8.325 10.012 -4.324 -99.200 -91.000 TYR 17 0.840 -2.331 9.020 -0.227 -99.200 -91.000 PHE 27 1.000 0.923 5.729 2.680 -99.200 -91.000 PHE 46 1.000 -8.134 4.854 -5.845 -99.200 -91.000 TRP 47 1.040 -3.126 -2.145 -5.632 -99.200 -91.000 TRP6 47 1.020 -0.814 -2.462 -5.977 -99.200 -91.000 PHE 51 1.000 2.126 2.945 8.380 -99.200 -91.000 PHE 58 1.000 -2.240 1.141 -0.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl7A17 GLY 1 HA2 -0.00 -0.06 0.19 -0.51 4.01 3.62 2dl7A17 GLY 1 HA3 -0.00 0.00 0.19 -0.51 4.01 3.69 2dl7A17 SER 2 H -0.00 0.12 0.08 -0.55 8.46 8.11 2dl7A17 SER 2 HA -0.01 -0.03 0.30 -0.75 4.49 4.00 2dl7A17 SER 2 HB2 -0.00 0.13 -0.35 -0.04 3.95 3.69 2dl7A17 SER 2 HB3 -0.00 -0.02 0.25 -0.04 3.93 4.11 2dl7A17 SER 3 H -0.01 0.18 -0.33 -0.55 8.46 7.75 2dl7A17 SER 3 HA -0.01 0.05 0.79 -0.75 4.49 4.57 2dl7A17 SER 3 HB2 -0.00 0.06 -0.09 -0.04 3.95 3.87 2dl7A17 SER 3 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.87 2dl7A17 GLY 4 H -0.01 0.08 0.06 -0.55 8.43 8.02 2dl7A17 GLY 4 HA2 -0.01 0.02 0.29 -0.51 4.01 3.79 2dl7A17 GLY 4 HA3 -0.01 0.02 0.28 -0.51 4.01 3.79 2dl7A17 SER 5 H -0.02 0.08 0.12 -0.55 8.46 8.10 2dl7A17 SER 5 HA -0.01 0.14 0.75 -0.75 4.49 4.62 2dl7A17 SER 5 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 2dl7A17 SER 5 HB3 -0.03 -0.04 0.17 -0.04 3.93 3.99 2dl7A17 SER 6 H -0.00 0.18 0.15 -0.55 8.46 8.24 2dl7A17 SER 6 HA 0.00 0.00 0.34 -0.75 4.49 4.08 2dl7A17 SER 6 HB2 0.00 0.03 0.11 -0.04 3.95 4.06 2dl7A17 SER 6 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 2dl7A17 GLY 7 H 0.02 0.01 0.15 -0.55 8.43 8.07 2dl7A17 GLY 7 HA2 0.05 -0.01 0.35 -0.51 4.01 3.89 2dl7A17 GLY 7 HA3 0.02 0.20 0.80 -0.51 4.01 4.52 2dl7A17 VAL 8 H 0.07 -0.04 0.16 -0.55 8.24 7.88 2dl7A17 VAL 8 HA -0.06 0.10 0.47 -0.75 4.13 3.88 2dl7A17 VAL 8 HB 0.04 -0.06 0.10 -0.04 2.12 2.16 2dl7A17 VAL 8 HG13 -0.39 0.08 -0.02 -0.04 0.97 0.60 2dl7A17 VAL 8 HG23 -0.02 -0.02 0.07 -0.04 0.95 0.94 2dl7A17 CYS 9 H -0.14 0.13 0.24 -0.55 8.50 8.18 2dl7A17 CYS 9 HA 0.10 0.17 0.63 -0.75 4.58 4.73 2dl7A17 CYS 9 HB2 -0.08 0.06 0.17 -0.04 2.97 3.08 2dl7A17 CYS 9 HB3 -0.11 -0.06 0.04 -0.04 2.97 2.79 2dl7A17 PHE 10 H 0.16 0.24 0.26 -0.55 8.34 8.44 2dl7A17 PHE 10 HA 0.00 0.26 0.92 -0.75 4.62 5.05 2dl7A17 PHE 10 HB2 -0.01 -0.03 0.02 -0.04 3.15 3.09 2dl7A17 PHE 10 HB3 -0.02 -0.04 -0.03 -0.04 3.06 2.93 2dl7A17 PHE 10 HD2 -0.00 -0.04 -0.35 -0.04 7.28 6.85 2dl7A17 PHE 10 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 2dl7A17 PHE 10 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.20 2dl7A17 VAL 11 H 0.05 0.52 0.32 -0.55 8.24 8.58 2dl7A17 VAL 11 HA 0.05 0.33 1.04 -0.75 4.13 4.80 2dl7A17 VAL 11 HB 0.06 -0.03 -0.25 -0.04 2.12 1.86 2dl7A17 VAL 11 HG13 0.21 0.00 -0.31 -0.04 0.97 0.84 2dl7A17 VAL 11 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.72 2dl7A17 LYS 12 H -0.03 0.69 0.29 -0.55 8.42 8.82 2dl7A17 LYS 12 HA -0.17 0.41 0.88 -0.75 4.32 4.68 2dl7A17 LYS 12 HB2 -0.05 0.00 -0.14 -0.04 1.87 1.64 2dl7A17 LYS 12 HB3 -0.06 -0.00 0.05 -0.04 1.79 1.74 2dl7A17 LYS 12 HG2 -0.10 -0.00 -0.52 -0.04 1.46 0.80 2dl7A17 LYS 12 HG3 -0.10 -0.01 -0.44 -0.04 1.46 0.88 2dl7A17 LYS 12 HD2 -0.05 0.07 -0.15 -0.04 1.69 1.51 2dl7A17 LYS 12 HD3 -0.05 -0.01 -0.14 -0.04 1.68 1.44 2dl7A17 LYS 12 HE2 -0.06 -0.04 -0.12 -0.04 2.99 2.73 2dl7A17 LYS 12 HE3 -0.08 0.03 -0.17 -0.04 2.99 2.73 2dl7A17 ALA 13 H -0.32 0.70 0.24 -0.55 8.40 8.48 2dl7A17 ALA 13 HA -0.16 0.09 0.47 -0.75 4.34 3.99 2dl7A17 ALA 13 HB3 -0.31 -0.01 0.04 -0.04 1.41 1.08 2dl7A17 LEU 14 H -0.05 0.30 0.49 -0.55 8.37 8.56 2dl7A17 LEU 14 HA -0.24 -0.01 0.30 -0.75 4.35 3.65 2dl7A17 LEU 14 HB2 -0.07 0.05 -0.01 -0.04 1.64 1.57 2dl7A17 LEU 14 HB3 -0.65 -0.03 -0.01 -0.04 1.64 0.91 2dl7A17 LEU 14 HG -0.05 0.03 -0.06 -0.04 1.64 1.52 2dl7A17 LEU 14 HD13 0.09 0.02 -0.27 -0.04 0.93 0.73 2dl7A17 LEU 14 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 2dl7A17 TYR 15 H 0.14 0.36 -0.17 -0.55 8.29 8.07 2dl7A17 TYR 15 HA 0.05 0.10 0.90 -0.75 4.56 4.86 2dl7A17 TYR 15 HB2 0.07 -0.01 0.07 -0.04 3.06 3.15 2dl7A17 TYR 15 HB3 0.04 0.01 0.05 -0.04 2.98 3.03 2dl7A17 TYR 15 HD2 0.04 -0.01 -0.01 -0.04 7.15 7.13 2dl7A17 TYR 15 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 2dl7A17 ASP 16 H 0.14 0.07 0.09 -0.55 8.40 8.15 2dl7A17 ASP 16 HA 0.19 0.17 0.15 -0.75 4.63 4.39 2dl7A17 ASP 16 HB2 0.08 -0.14 0.12 -0.04 2.71 2.73 2dl7A17 ASP 16 HB3 0.08 -0.02 0.11 -0.04 2.70 2.83 2dl7A17 TYR 17 H 0.05 0.49 0.25 -0.55 8.29 8.54 2dl7A17 TYR 17 HA -0.06 0.15 0.98 -0.75 4.56 4.88 2dl7A17 TYR 17 HB2 0.06 0.07 0.01 -0.04 3.06 3.16 2dl7A17 TYR 17 HB3 -1.28 -0.07 0.24 -0.04 2.98 1.82 2dl7A17 TYR 17 HD2 -0.15 -0.03 -0.12 -0.04 7.15 6.80 2dl7A17 TYR 17 HE2 -0.02 -0.11 -0.02 -0.04 6.85 6.66 2dl7A17 GLU 18 H -0.35 0.21 0.04 -0.55 8.60 7.95 2dl7A17 GLU 18 HA -0.08 0.12 0.79 -0.75 4.29 4.37 2dl7A17 GLU 18 HB2 -0.09 -0.01 -0.03 -0.04 2.09 1.92 2dl7A17 GLU 18 HB3 -0.16 -0.01 0.13 -0.04 1.99 1.91 2dl7A17 GLU 18 HG2 -0.07 -0.03 -0.08 -0.04 2.34 2.13 2dl7A17 GLU 18 HG3 -0.08 0.13 -0.36 -0.04 2.34 1.99 2dl7A17 GLY 19 H 0.03 0.20 -0.02 -0.55 8.43 8.09 2dl7A17 GLY 19 HA2 0.11 -0.02 0.40 -0.51 4.01 3.99 2dl7A17 GLY 19 HA3 0.12 0.09 0.12 -0.51 4.01 3.82 2dl7A17 GLN 20 H -0.01 0.09 0.19 -0.55 8.47 8.20 2dl7A17 GLN 20 HA -0.03 0.13 0.43 -0.75 4.36 4.13 2dl7A17 GLN 20 HB2 -0.02 -0.07 0.11 -0.04 2.15 2.13 2dl7A17 GLN 20 HB3 -0.02 0.01 0.06 -0.04 2.02 2.02 2dl7A17 GLN 20 HG2 -0.07 0.03 0.11 -0.04 2.40 2.43 2dl7A17 GLN 20 HG3 -0.04 -0.01 0.05 -0.04 2.39 2.35 2dl7A17 GLN 20 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.89 2dl7A17 GLN 20 HE22 -0.04 0.00 0.01 -0.04 7.69 7.62 2dl7A17 THR 21 H 0.01 0.01 -0.12 -0.55 8.28 7.63 2dl7A17 THR 21 HA -0.00 0.28 0.78 -0.75 4.39 4.69 2dl7A17 THR 21 HB -0.00 -0.09 0.15 -0.04 4.32 4.34 2dl7A17 THR 21 HG23 -0.01 0.07 -0.26 -0.04 1.22 0.98 2dl7A17 ASP 22 H 0.01 0.15 0.13 -0.55 8.40 8.14 2dl7A17 ASP 22 HA 0.02 0.15 0.40 -0.75 4.63 4.44 2dl7A17 ASP 22 HB2 0.01 -0.06 0.13 -0.04 2.71 2.74 2dl7A17 ASP 22 HB3 0.01 0.09 0.07 -0.04 2.70 2.83 2dl7A17 ASP 23 H 0.01 -0.03 -0.10 -0.55 8.40 7.73 2dl7A17 ASP 23 HA 0.01 0.10 0.38 -0.75 4.63 4.37 2dl7A17 ASP 23 HB2 -0.02 -0.09 0.02 -0.04 2.71 2.58 2dl7A17 ASP 23 HB3 -0.02 0.02 -0.00 -0.04 2.70 2.66 2dl7A17 GLU 24 H 0.01 -0.02 -0.55 -0.55 8.60 7.49 2dl7A17 GLU 24 HA -0.01 0.01 0.62 -0.75 4.29 4.16 2dl7A17 GLU 24 HB2 0.08 0.07 0.03 -0.04 2.09 2.23 2dl7A17 GLU 24 HB3 0.15 0.01 0.20 -0.04 1.99 2.31 2dl7A17 GLU 24 HG2 -0.04 0.10 0.04 -0.04 2.34 2.39 2dl7A17 GLU 24 HG3 -0.01 -0.10 0.01 -0.04 2.34 2.20 2dl7A17 LEU 25 H -0.09 0.25 0.16 -0.55 8.37 8.13 2dl7A17 LEU 25 HA 0.03 0.26 0.88 -0.75 4.35 4.77 2dl7A17 LEU 25 HB2 0.13 -0.08 -0.26 -0.04 1.64 1.38 2dl7A17 LEU 25 HB3 0.05 -0.06 -0.12 -0.04 1.64 1.47 2dl7A17 LEU 25 HG 0.26 0.03 -0.19 -0.04 1.64 1.70 2dl7A17 LEU 25 HD13 0.14 0.07 -0.20 -0.04 0.93 0.90 2dl7A17 LEU 25 HD23 0.13 -0.02 -0.19 -0.04 0.89 0.77 2dl7A17 SER 26 H 0.01 0.25 0.07 -0.55 8.46 8.25 2dl7A17 SER 26 HA -0.25 0.41 1.09 -0.75 4.49 4.98 2dl7A17 SER 26 HB2 -0.02 0.03 0.06 -0.04 3.95 3.99 2dl7A17 SER 26 HB3 -0.00 -0.11 0.05 -0.04 3.93 3.82 2dl7A17 PHE 27 H -0.75 0.32 0.26 -0.55 8.34 7.61 2dl7A17 PHE 27 HA 0.19 0.22 0.86 -0.75 4.62 5.13 2dl7A17 PHE 27 HB2 -0.36 0.06 -0.04 -0.04 3.15 2.77 2dl7A17 PHE 27 HB3 -0.54 0.03 -0.11 -0.04 3.06 2.41 2dl7A17 PHE 27 HD2 -0.15 0.03 -0.23 -0.04 7.28 6.89 2dl7A17 PHE 27 HE2 -0.24 0.02 -0.14 -0.04 7.38 6.99 2dl7A17 PHE 27 HZ -0.38 -0.11 -0.07 -0.04 7.32 6.72 2dl7A17 PRO 28 HA 0.10 0.05 0.40 -0.51 4.44 4.48 2dl7A17 PRO 28 HB2 0.08 0.12 -0.11 -0.04 2.28 2.33 2dl7A17 PRO 28 HB3 0.10 0.03 0.05 -0.04 2.02 2.17 2dl7A17 PRO 28 HG2 0.14 0.04 -0.14 -0.04 2.03 2.03 2dl7A17 PRO 28 HG3 0.19 0.06 0.00 -0.04 2.03 2.25 2dl7A17 PRO 28 HD2 0.29 0.07 0.17 -0.04 3.68 4.17 2dl7A17 PRO 28 HD3 0.30 0.19 0.13 -0.04 3.65 4.23 2dl7A17 GLU 29 H 0.07 0.11 0.11 -0.55 8.60 8.34 2dl7A17 GLU 29 HA 0.06 0.06 0.33 -0.75 4.29 3.98 2dl7A17 GLU 29 HB2 0.06 -0.14 0.20 -0.04 2.09 2.16 2dl7A17 GLU 29 HB3 0.03 -0.01 0.22 -0.04 1.99 2.19 2dl7A17 GLU 29 HG2 -0.03 0.07 -0.24 -0.04 2.34 2.10 2dl7A17 GLU 29 HG3 -0.03 0.14 0.08 -0.04 2.34 2.49 2dl7A17 GLY 30 H -0.02 0.46 0.27 -0.55 8.43 8.59 2dl7A17 GLY 30 HA2 -0.08 -0.02 0.15 -0.51 4.01 3.56 2dl7A17 GLY 30 HA3 -0.04 0.13 0.75 -0.51 4.01 4.35 2dl7A17 ALA 31 H -0.15 0.11 0.18 -0.55 8.40 7.99 2dl7A17 ALA 31 HA -0.06 0.19 0.91 -0.75 4.34 4.62 2dl7A17 ALA 31 HB3 -0.36 0.01 -0.01 -0.04 1.41 1.00 2dl7A17 ILE 32 H -0.04 0.14 0.15 -0.55 8.25 7.95 2dl7A17 ILE 32 HA -0.11 0.19 0.61 -0.75 4.18 4.12 2dl7A17 ILE 32 HB 0.08 -0.03 0.09 -0.04 1.89 2.00 2dl7A17 ILE 32 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.45 2dl7A17 ILE 32 HG13 -0.03 0.02 -0.06 -0.04 1.21 1.10 2dl7A17 ILE 32 HG23 0.13 -0.00 -0.20 -0.04 0.93 0.82 2dl7A17 ILE 32 HD13 -0.04 -0.00 -0.28 -0.04 0.88 0.51 2dl7A17 ILE 33 H -0.05 0.44 0.30 -0.55 8.25 8.39 2dl7A17 ILE 33 HA -0.03 0.18 0.87 -0.75 4.18 4.44 2dl7A17 ILE 33 HB -0.36 -0.05 -0.01 -0.04 1.89 1.42 2dl7A17 ILE 33 HG12 -0.77 0.02 -0.26 -0.04 1.49 0.45 2dl7A17 ILE 33 HG13 -0.73 -0.01 -0.79 -0.04 1.21 -0.37 2dl7A17 ILE 33 HG23 -0.34 -0.01 -0.26 -0.04 0.93 0.28 2dl7A17 ILE 33 HD13 -1.50 -0.02 -0.20 -0.04 0.88 -0.88 2dl7A17 ARG 34 H 0.04 0.36 0.15 -0.55 8.46 8.45 2dl7A17 ARG 34 HA -0.92 0.24 0.80 -0.75 4.34 3.71 2dl7A17 ARG 34 HB2 0.11 0.02 0.11 -0.04 1.90 2.10 2dl7A17 ARG 34 HB3 -0.03 -0.09 0.28 -0.04 1.80 1.91 2dl7A17 ARG 34 HG2 -0.22 -0.04 -0.25 -0.04 1.67 1.12 2dl7A17 ARG 34 HG3 -0.89 0.14 -0.02 -0.04 1.67 0.86 2dl7A17 ARG 34 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 2dl7A17 ARG 34 HD3 0.23 -0.00 0.00 -0.04 3.22 3.42 2dl7A17 ILE 35 H -0.45 0.54 0.16 -0.55 8.25 7.96 2dl7A17 ILE 35 HA 0.05 0.06 0.41 -0.75 4.18 3.94 2dl7A17 ILE 35 HB -0.21 -0.02 0.12 -0.04 1.89 1.74 2dl7A17 ILE 35 HG12 -0.06 0.04 -0.18 -0.04 1.49 1.25 2dl7A17 ILE 35 HG13 -0.04 -0.01 -0.17 -0.04 1.21 0.95 2dl7A17 ILE 35 HG23 -0.30 -0.00 -0.25 -0.04 0.93 0.34 2dl7A17 ILE 35 HD13 0.42 0.01 -0.22 -0.04 0.88 1.04 2dl7A17 LEU 36 H 0.01 0.44 0.48 -0.55 8.37 8.76 2dl7A17 LEU 36 HA -0.07 0.05 0.53 -0.75 4.35 4.10 2dl7A17 LEU 36 HB2 0.02 0.07 0.14 -0.04 1.64 1.83 2dl7A17 LEU 36 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.59 2dl7A17 LEU 36 HG 0.01 0.08 0.19 -0.04 1.64 1.88 2dl7A17 LEU 36 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 2dl7A17 LEU 36 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2dl7A17 ASN 37 H -0.03 0.46 0.18 -0.55 8.53 8.60 2dl7A17 ASN 37 HA -0.12 0.15 0.83 -0.75 4.76 4.87 2dl7A17 ASN 37 HB2 -0.02 -0.02 0.12 -0.04 2.88 2.93 2dl7A17 ASN 37 HB3 -0.04 -0.01 0.04 -0.04 2.79 2.73 2dl7A17 ASN 37 HD21 -0.01 -0.04 -0.09 -0.04 7.03 6.85 2dl7A17 ASN 37 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 2dl7A17 LYS 38 H -0.28 0.24 0.01 -0.55 8.42 7.84 2dl7A17 LYS 38 HA -0.44 0.22 0.86 -0.75 4.32 4.20 2dl7A17 LYS 38 HB2 -3.04 0.06 0.13 -0.04 1.87 -1.02 2dl7A17 LYS 38 HB3 -1.12 -0.04 -0.13 -0.04 1.79 0.46 2dl7A17 LYS 38 HG2 -0.56 0.01 -0.07 -0.04 1.46 0.80 2dl7A17 LYS 38 HG3 -0.61 0.03 -0.12 -0.04 1.46 0.73 2dl7A17 LYS 38 HD2 -2.08 0.02 0.01 -0.04 1.69 -0.40 2dl7A17 LYS 38 HD3 -0.86 -0.03 -0.05 -0.04 1.68 0.71 2dl7A17 LYS 38 HE2 -0.35 0.00 -0.01 -0.04 2.99 2.59 2dl7A17 LYS 38 HE3 -0.34 0.02 -0.02 -0.04 2.99 2.61 2dl7A17 GLU 39 H -0.13 0.10 -0.17 -0.55 8.60 7.84 2dl7A17 GLU 39 HA -0.09 0.20 0.80 -0.75 4.29 4.45 2dl7A17 GLU 39 HB2 -0.06 -0.02 0.17 -0.04 2.09 2.13 2dl7A17 GLU 39 HB3 -0.04 0.03 0.08 -0.04 1.99 2.01 2dl7A17 GLU 39 HG2 -0.09 0.07 -0.02 -0.04 2.34 2.26 2dl7A17 GLU 39 HG3 -0.13 -0.09 -0.05 -0.04 2.34 2.03 2dl7A17 ASN 40 H 0.05 0.40 0.00 -0.55 8.53 8.43 2dl7A17 ASN 40 HA 0.02 0.13 0.83 -0.75 4.76 4.98 2dl7A17 ASN 40 HB2 0.10 0.06 -0.26 -0.04 2.88 2.73 2dl7A17 ASN 40 HB3 0.09 -0.02 -0.06 -0.04 2.79 2.76 2dl7A17 ASN 40 HD21 0.04 -0.06 0.02 -0.04 7.03 6.98 2dl7A17 ASN 40 HD22 0.05 0.04 -0.01 -0.04 7.74 7.78 2dl7A17 GLN 41 H 0.01 0.16 -0.00 -0.55 8.47 8.09 2dl7A17 GLN 41 HA 0.01 0.24 0.81 -0.75 4.36 4.67 2dl7A17 GLN 41 HB2 0.01 0.01 -0.15 -0.04 2.15 1.98 2dl7A17 GLN 41 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 2dl7A17 GLN 41 HG2 -0.00 -0.02 0.11 -0.04 2.40 2.45 2dl7A17 GLN 41 HG3 0.01 0.05 0.06 -0.04 2.39 2.47 2dl7A17 GLN 41 HE21 -0.00 -0.02 0.05 -0.04 6.97 6.96 2dl7A17 GLN 41 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 2dl7A17 ASP 42 H -0.02 0.25 -0.16 -0.55 8.40 7.92 2dl7A17 ASP 42 HA -0.02 0.23 0.68 -0.75 4.63 4.76 2dl7A17 ASP 42 HB2 -0.01 0.09 -0.21 -0.04 2.71 2.55 2dl7A17 ASP 42 HB3 -0.01 -0.03 -0.07 -0.04 2.70 2.55 2dl7A17 ASP 43 H -0.03 0.20 0.11 -0.55 8.40 8.13 2dl7A17 ASP 43 HA -0.08 0.10 0.32 -0.75 4.63 4.22 2dl7A17 ASP 43 HB2 -0.03 0.01 0.14 -0.04 2.71 2.79 2dl7A17 ASP 43 HB3 -0.03 0.01 -0.01 -0.04 2.70 2.63 2dl7A17 ASP 44 H -0.07 -0.08 -0.96 -0.55 8.40 6.74 2dl7A17 ASP 44 HA -0.38 0.20 0.73 -0.75 4.63 4.42 2dl7A17 ASP 44 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 2dl7A17 ASP 44 HB3 0.11 0.01 0.16 -0.04 2.70 2.94 2dl7A17 GLY 45 H -0.38 0.32 -0.40 -0.55 8.43 7.43 2dl7A17 GLY 45 HA2 -0.06 0.01 0.39 -0.51 4.01 3.85 2dl7A17 GLY 45 HA3 -0.18 0.05 0.30 -0.51 4.01 3.67 2dl7A17 PHE 46 H -0.08 0.54 -0.43 -0.55 8.34 7.81 2dl7A17 PHE 46 HA -0.24 0.22 0.70 -0.75 4.62 4.54 2dl7A17 PHE 46 HB2 -0.03 0.01 -0.02 -0.04 3.15 3.07 2dl7A17 PHE 46 HB3 -0.10 -0.04 -0.10 -0.04 3.06 2.78 2dl7A17 PHE 46 HD2 -0.06 0.09 -0.29 -0.04 7.28 6.98 2dl7A17 PHE 46 HE2 -0.00 -0.02 -0.10 -0.04 7.38 7.22 2dl7A17 PHE 46 HZ 0.00 0.00 -0.06 -0.04 7.32 7.22 2dl7A17 TRP 47 H -0.36 0.36 0.26 -0.55 7.97 7.68 2dl7A17 TRP 47 HA -0.21 0.25 0.92 -0.75 4.62 4.82 2dl7A17 TRP 47 HB2 -1.12 -0.10 0.07 -0.04 3.23 2.04 2dl7A17 TRP 47 HB3 -0.29 -0.01 -0.08 -0.04 3.23 2.81 2dl7A17 TRP 47 HD1 -0.14 0.06 -0.68 -0.04 7.22 6.42 2dl7A17 TRP 47 HE1 -0.08 0.04 -0.05 -0.04 10.20 10.07 2dl7A17 TRP 47 HE3 0.12 -0.09 -0.10 -0.04 7.59 7.49 2dl7A17 TRP 47 HZ2 -0.03 0.02 0.03 -0.04 7.44 7.42 2dl7A17 TRP 47 HZ3 0.05 -0.05 -0.09 -0.04 7.13 7.00 2dl7A17 TRP 47 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15 2dl7A17 GLU 48 H 0.04 0.62 0.32 -0.55 8.60 9.04 2dl7A17 GLU 48 HA 0.20 0.34 1.04 -0.75 4.29 5.12 2dl7A17 GLU 48 HB2 0.07 0.03 0.07 -0.04 2.09 2.22 2dl7A17 GLU 48 HB3 0.06 -0.12 0.22 -0.04 1.99 2.11 2dl7A17 GLU 48 HG2 0.12 0.02 -0.05 -0.04 2.34 2.38 2dl7A17 GLU 48 HG3 0.09 0.07 -0.02 -0.04 2.34 2.43 2dl7A17 GLY 49 H 0.44 0.47 0.33 -0.55 8.43 9.12 2dl7A17 GLY 49 HA2 0.13 0.09 1.01 -0.51 4.01 4.73 2dl7A17 GLY 49 HA3 0.21 0.00 0.23 -0.51 4.01 3.94 2dl7A17 GLU 50 H 0.06 0.29 0.29 -0.55 8.60 8.69 2dl7A17 GLU 50 HA 0.10 0.38 1.05 -0.75 4.29 5.07 2dl7A17 GLU 50 HB2 0.06 0.02 0.00 -0.04 2.09 2.12 2dl7A17 GLU 50 HB3 0.06 -0.03 0.17 -0.04 1.99 2.15 2dl7A17 GLU 50 HG2 0.06 -0.06 -0.33 -0.04 2.34 1.97 2dl7A17 GLU 50 HG3 0.05 0.03 -0.15 -0.04 2.34 2.23 2dl7A17 PHE 51 H 0.16 0.89 0.37 -0.55 8.34 9.21 2dl7A17 PHE 51 HA 0.03 0.09 0.87 -0.75 4.62 4.86 2dl7A17 PHE 51 HB2 -0.02 0.00 -0.11 -0.04 3.15 2.98 2dl7A17 PHE 51 HB3 0.06 0.04 -0.02 -0.04 3.06 3.10 2dl7A17 PHE 51 HD2 0.08 0.06 0.03 -0.04 7.28 7.41 2dl7A17 PHE 51 HE2 0.07 -0.01 0.09 -0.04 7.38 7.48 2dl7A17 PHE 51 HZ 0.05 -0.01 0.04 -0.04 7.32 7.35 2dl7A17 ASN 52 H -0.57 0.18 0.17 -0.55 8.53 7.76 2dl7A17 ASN 52 HA -0.36 0.03 0.35 -0.75 4.76 4.03 2dl7A17 ASN 52 HB2 -1.28 -0.03 -0.03 -0.04 2.88 1.50 2dl7A17 ASN 52 HB3 -0.34 0.15 0.10 -0.04 2.79 2.66 2dl7A17 ASN 52 HD21 -0.20 0.01 0.04 -0.04 7.03 6.84 2dl7A17 ASN 52 HD22 -0.11 -0.01 0.04 -0.04 7.74 7.62 2dl7A17 GLY 53 H -0.09 0.01 -0.31 -0.55 8.43 7.49 2dl7A17 GLY 53 HA2 -0.02 -0.03 0.22 -0.51 4.01 3.67 2dl7A17 GLY 53 HA3 -0.04 0.06 0.38 -0.51 4.01 3.90 2dl7A17 ARG 54 H 0.00 0.22 -0.31 -0.55 8.46 7.82 2dl7A17 ARG 54 HA 0.03 0.13 0.91 -0.75 4.34 4.65 2dl7A17 ARG 54 HB2 0.07 0.11 0.10 -0.04 1.90 2.14 2dl7A17 ARG 54 HB3 0.06 0.01 0.03 -0.04 1.80 1.85 2dl7A17 ARG 54 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 2dl7A17 ARG 54 HG3 -0.02 0.26 -0.34 -0.04 1.67 1.53 2dl7A17 ARG 54 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 2dl7A17 ARG 54 HD3 0.04 -0.04 0.02 -0.04 3.22 3.21 2dl7A17 ILE 55 H 0.05 0.21 0.17 -0.55 8.25 8.12 2dl7A17 ILE 55 HA 0.10 0.25 1.10 -0.75 4.18 4.87 2dl7A17 ILE 55 HB 0.05 -0.00 0.13 -0.04 1.89 2.02 2dl7A17 ILE 55 HG12 0.06 -0.01 -0.13 -0.04 1.49 1.37 2dl7A17 ILE 55 HG13 0.04 -0.09 -0.30 -0.04 1.21 0.82 2dl7A17 ILE 55 HG23 0.07 0.01 -0.13 -0.04 0.93 0.83 2dl7A17 ILE 55 HD13 0.03 0.00 -0.06 -0.04 0.88 0.81 2dl7A17 GLY 56 H 0.14 0.33 0.28 -0.55 8.43 8.63 2dl7A17 GLY 56 HA2 0.07 0.33 0.71 -0.51 4.01 4.61 2dl7A17 GLY 56 HA3 0.09 0.07 -0.02 -0.51 4.01 3.64 2dl7A17 VAL 57 H 0.05 0.28 0.31 -0.55 8.24 8.32 2dl7A17 VAL 57 HA 0.14 0.34 1.03 -0.75 4.13 4.89 2dl7A17 VAL 57 HB -0.10 -0.01 -0.09 -0.04 2.12 1.89 2dl7A17 VAL 57 HG13 0.03 0.04 -0.23 -0.04 0.97 0.76 2dl7A17 VAL 57 HG23 -0.24 -0.03 -0.07 -0.04 0.95 0.57 2dl7A17 PHE 58 H -0.32 0.52 0.30 -0.55 8.34 8.28 2dl7A17 PHE 58 HA -0.23 0.23 0.95 -0.75 4.62 4.81 2dl7A17 PHE 58 HB2 -0.04 -0.16 0.07 -0.04 3.15 2.98 2dl7A17 PHE 58 HB3 -0.13 0.11 -0.03 -0.04 3.06 2.96 2dl7A17 PHE 58 HD2 0.02 -0.15 -0.16 -0.04 7.28 6.95 2dl7A17 PHE 58 HE2 0.20 -0.08 -0.13 -0.04 7.38 7.33 2dl7A17 PHE 58 HZ 0.16 -0.02 -0.44 -0.04 7.32 6.98 2dl7A17 PRO 59 HA 0.26 0.17 0.37 -0.51 4.44 4.73 2dl7A17 PRO 59 HB2 0.08 0.05 0.07 -0.04 2.28 2.44 2dl7A17 PRO 59 HB3 0.27 0.08 0.10 -0.04 2.02 2.43 2dl7A17 PRO 59 HG2 0.23 -0.22 0.06 -0.04 2.03 2.06 2dl7A17 PRO 59 HG3 0.37 0.12 0.08 -0.04 2.03 2.56 2dl7A17 PRO 59 HD2 0.13 0.09 0.24 -0.04 3.68 4.10 2dl7A17 PRO 59 HD3 0.29 0.20 0.20 -0.04 3.65 4.30 2dl7A17 SER 60 H 0.05 -0.03 -0.75 -0.55 8.46 7.18 2dl7A17 SER 60 HA -0.06 -0.04 0.19 -0.75 4.49 3.83 2dl7A17 SER 60 HB2 -2.62 -0.02 0.13 -0.04 3.95 1.40 2dl7A17 SER 60 HB3 -1.55 -0.06 -0.03 -0.04 3.93 2.25 2dl7A17 VAL 61 H 0.02 -0.22 -0.32 -0.55 8.24 7.17 2dl7A17 VAL 61 HA -0.07 0.29 0.90 -0.75 4.13 4.49 2dl7A17 VAL 61 HB -0.01 0.00 0.02 -0.04 2.12 2.09 2dl7A17 VAL 61 HG13 -0.12 0.08 -0.15 -0.04 0.97 0.73 2dl7A17 VAL 61 HG23 0.05 -0.06 -0.08 -0.04 0.95 0.81 2dl7A17 LEU 62 H 0.14 -0.12 0.06 -0.55 8.37 7.91 2dl7A17 LEU 62 HA 0.23 0.21 0.59 -0.75 4.35 4.63 2dl7A17 LEU 62 HB2 0.33 -0.05 0.06 -0.04 1.64 1.94 2dl7A17 LEU 62 HB3 0.33 0.11 0.20 -0.04 1.64 2.23 2dl7A17 LEU 62 HG 0.19 -0.11 0.01 -0.04 1.64 1.70 2dl7A17 LEU 62 HD13 0.31 0.03 0.03 -0.04 0.93 1.26 2dl7A17 LEU 62 HD23 0.08 0.03 -0.02 -0.04 0.89 0.93 2dl7A17 VAL 63 H 0.07 0.06 -0.74 -0.55 8.24 7.08 2dl7A17 VAL 63 HA -0.03 0.13 0.96 -0.75 4.13 4.44 2dl7A17 VAL 63 HB -0.07 -0.01 -0.36 -0.04 2.12 1.63 2dl7A17 VAL 63 HG13 -0.18 0.00 -0.38 -0.04 0.97 0.38 2dl7A17 VAL 63 HG23 0.13 0.00 -0.31 -0.04 0.95 0.73 2dl7A17 GLU 64 H -0.03 0.55 0.27 -0.55 8.60 8.84 2dl7A17 GLU 64 HA 0.04 0.21 0.96 -0.75 4.29 4.75 2dl7A17 GLU 64 HB2 -0.00 0.03 -0.04 -0.04 2.09 2.04 2dl7A17 GLU 64 HB3 -0.02 -0.03 0.10 -0.04 1.99 2.00 2dl7A17 GLU 64 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.25 2dl7A17 GLU 64 HG3 0.01 0.15 -0.26 -0.04 2.34 2.21 2dl7A17 GLU 65 H 0.06 0.17 0.14 -0.55 8.60 8.43 2dl7A17 GLU 65 HA 0.09 0.09 0.60 -0.75 4.29 4.31 2dl7A17 GLU 65 HB2 0.11 -0.00 0.11 -0.04 2.09 2.26 2dl7A17 GLU 65 HB3 0.06 0.01 0.03 -0.04 1.99 2.05 2dl7A17 GLU 65 HG2 0.07 0.09 0.07 -0.04 2.34 2.53 2dl7A17 GLU 65 HG3 0.10 -0.04 0.03 -0.04 2.34 2.39 2dl7A17 LEU 66 H 0.07 0.36 0.36 -0.55 8.37 8.61 2dl7A17 LEU 66 HA 0.02 0.12 0.77 -0.75 4.35 4.51 2dl7A17 LEU 66 HB2 0.07 0.07 0.18 -0.04 1.64 1.92 2dl7A17 LEU 66 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 2dl7A17 LEU 66 HG 0.03 0.01 -0.12 -0.04 1.64 1.52 2dl7A17 LEU 66 HD13 0.03 -0.02 -0.22 -0.04 0.93 0.68 2dl7A17 LEU 66 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.77 2dl7A17 SER 67 H 0.02 0.18 0.09 -0.55 8.46 8.20 2dl7A17 SER 67 HA 0.02 0.17 0.90 -0.75 4.49 4.82 2dl7A17 SER 67 HB2 0.02 -0.01 -0.03 -0.04 3.95 3.88 2dl7A17 SER 67 HB3 0.01 0.05 0.15 -0.04 3.93 4.10 2dl7A17 SER 68 H 0.02 0.21 0.00 -0.55 8.46 8.14 2dl7A17 SER 68 HA -0.00 -0.00 0.43 -0.75 4.49 4.16 2dl7A17 SER 68 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 2dl7A17 SER 68 HB3 0.01 0.02 0.20 -0.04 3.93 4.12 2dl7A17 GLY 69 H -0.00 0.21 0.34 -0.55 8.43 8.44 2dl7A17 GLY 69 HA2 -0.00 -0.05 0.34 -0.51 4.01 3.78 2dl7A17 GLY 69 HA3 0.00 0.19 0.77 -0.51 4.01 4.46 2dl7A17 PRO 70 HA 0.00 0.05 0.46 -0.51 4.44 4.44 2dl7A17 PRO 70 HB2 0.00 0.06 0.00 -0.04 2.28 2.31 2dl7A17 PRO 70 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 2dl7A17 PRO 70 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 2dl7A17 PRO 70 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 2dl7A17 PRO 70 HD2 0.00 0.13 0.21 -0.04 3.68 3.99 2dl7A17 PRO 70 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 2dl7A17 SER 71 H 0.00 0.14 0.19 -0.55 8.46 8.24 2dl7A17 SER 71 HA 0.00 0.23 0.91 -0.75 4.49 4.88 2dl7A17 SER 71 HB2 0.00 0.05 -0.03 -0.04 3.95 3.93 2dl7A17 SER 71 HB3 0.00 -0.05 0.00 -0.04 3.93 3.85 2dl7A17 SER 72 H 0.00 0.26 0.06 -0.55 8.46 8.24 2dl7A17 SER 72 HA 0.00 0.09 0.81 -0.75 4.49 4.64 2dl7A17 SER 72 HB2 0.00 0.01 -0.23 -0.04 3.95 3.69 2dl7A17 SER 72 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2dl7A17 GLY 73 H 0.00 0.13 0.01 -0.55 8.43 8.03 2dl7A17 GLY 73 HA2 0.00 0.15 0.32 -0.51 4.01 3.98 2dl7A17 GLY 73 HA3 0.00 0.09 0.16 -0.51 4.01 3.76