============================================================================= 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 4.279 -7.019 4.920 -99.200 -91.000 TYR 15 0.840 8.140 10.423 -3.829 -99.200 -91.000 TYR 17 0.840 -1.915 9.804 -0.791 -99.200 -91.000 PHE 27 1.000 0.988 5.805 2.744 -99.200 -91.000 PHE 46 1.000 -6.771 5.502 -6.002 -99.200 -91.000 TRP 47 1.040 -3.265 -2.243 -5.787 -99.200 -91.000 TRP6 47 1.020 -0.949 -2.604 -6.052 -99.200 -91.000 PHE 51 1.000 2.200 3.011 8.615 -99.200 -91.000 PHE 58 1.000 -2.157 1.364 -0.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl7A8 GLY 1 HA2 -0.00 -0.10 0.20 -0.51 4.01 3.61 2dl7A8 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 2dl7A8 SER 2 H -0.00 0.16 0.03 -0.55 8.46 8.11 2dl7A8 SER 2 HA -0.00 0.10 0.64 -0.75 4.49 4.47 2dl7A8 SER 2 HB2 -0.00 0.14 -0.23 -0.04 3.95 3.82 2dl7A8 SER 2 HB3 -0.00 -0.06 -0.01 -0.04 3.93 3.82 2dl7A8 SER 3 H -0.00 0.23 0.09 -0.55 8.46 8.23 2dl7A8 SER 3 HA -0.01 0.14 0.96 -0.75 4.49 4.83 2dl7A8 SER 3 HB2 -0.00 -0.00 -0.04 -0.04 3.95 3.86 2dl7A8 SER 3 HB3 -0.01 0.03 0.06 -0.04 3.93 3.98 2dl7A8 GLY 4 H -0.01 0.11 0.13 -0.55 8.43 8.12 2dl7A8 GLY 4 HA2 -0.02 0.02 0.35 -0.51 4.01 3.85 2dl7A8 GLY 4 HA3 -0.01 0.14 0.61 -0.51 4.01 4.23 2dl7A8 SER 5 H -0.01 0.05 0.08 -0.55 8.46 8.03 2dl7A8 SER 5 HA -0.01 0.18 0.69 -0.75 4.49 4.60 2dl7A8 SER 5 HB2 -0.00 0.05 -0.05 -0.04 3.95 3.90 2dl7A8 SER 5 HB3 -0.00 0.03 -0.08 -0.04 3.93 3.83 2dl7A8 SER 6 H -0.01 0.16 0.10 -0.55 8.46 8.17 2dl7A8 SER 6 HA -0.02 0.06 0.48 -0.75 4.49 4.25 2dl7A8 SER 6 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 2dl7A8 SER 6 HB3 -0.01 0.00 0.21 -0.04 3.93 4.10 2dl7A8 GLY 7 H -0.03 0.25 0.14 -0.55 8.43 8.25 2dl7A8 GLY 7 HA2 0.01 0.18 0.91 -0.51 4.01 4.60 2dl7A8 GLY 7 HA3 -0.00 0.02 0.28 -0.51 4.01 3.80 2dl7A8 VAL 8 H -0.02 0.13 -0.06 -0.55 8.24 7.74 2dl7A8 VAL 8 HA -0.13 0.01 0.39 -0.75 4.13 3.65 2dl7A8 VAL 8 HB -0.31 0.10 -0.00 -0.04 2.12 1.86 2dl7A8 VAL 8 HG13 -0.05 0.00 0.04 -0.04 0.97 0.92 2dl7A8 VAL 8 HG23 0.07 -0.02 0.00 -0.04 0.95 0.96 2dl7A8 CYS 9 H -0.20 0.13 0.26 -0.55 8.50 8.15 2dl7A8 CYS 9 HA -0.03 0.17 0.73 -0.75 4.58 4.70 2dl7A8 CYS 9 HB2 -0.15 -0.03 0.13 -0.04 2.97 2.87 2dl7A8 CYS 9 HB3 -0.06 -0.02 0.08 -0.04 2.97 2.93 2dl7A8 PHE 10 H 0.12 0.22 0.27 -0.55 8.34 8.40 2dl7A8 PHE 10 HA 0.01 0.26 1.09 -0.75 4.62 5.23 2dl7A8 PHE 10 HB2 -0.00 -0.01 0.07 -0.04 3.15 3.16 2dl7A8 PHE 10 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.02 2dl7A8 PHE 10 HD2 0.00 0.03 -0.21 -0.04 7.28 7.06 2dl7A8 PHE 10 HE2 0.01 0.01 -0.11 -0.04 7.38 7.25 2dl7A8 PHE 10 HZ 0.01 -0.03 -0.06 -0.04 7.32 7.20 2dl7A8 VAL 11 H 0.12 0.52 0.37 -0.55 8.24 8.70 2dl7A8 VAL 11 HA 0.06 0.21 0.93 -0.75 4.13 4.57 2dl7A8 VAL 11 HB 0.04 0.04 -0.05 -0.04 2.12 2.11 2dl7A8 VAL 11 HG13 0.20 -0.02 -0.33 -0.04 0.97 0.78 2dl7A8 VAL 11 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.78 2dl7A8 LYS 12 H -0.03 0.48 0.27 -0.55 8.42 8.59 2dl7A8 LYS 12 HA -0.15 0.28 0.79 -0.75 4.32 4.49 2dl7A8 LYS 12 HB2 -0.06 0.03 -0.11 -0.04 1.87 1.70 2dl7A8 LYS 12 HB3 -0.06 0.01 0.01 -0.04 1.79 1.71 2dl7A8 LYS 12 HG2 -0.10 -0.01 -0.46 -0.04 1.46 0.85 2dl7A8 LYS 12 HG3 -0.11 -0.13 -0.20 -0.04 1.46 0.99 2dl7A8 LYS 12 HD2 -0.06 0.03 -0.16 -0.04 1.69 1.47 2dl7A8 LYS 12 HD3 -0.05 0.01 -0.13 -0.04 1.68 1.47 2dl7A8 LYS 12 HE2 -0.08 -0.01 -0.13 -0.04 2.99 2.74 2dl7A8 LYS 12 HE3 -0.08 0.01 -0.13 -0.04 2.99 2.75 2dl7A8 ALA 13 H -0.22 0.24 0.12 -0.55 8.40 7.99 2dl7A8 ALA 13 HA -0.15 0.13 0.80 -0.75 4.34 4.37 2dl7A8 ALA 13 HB3 -0.22 -0.02 0.09 -0.04 1.41 1.21 2dl7A8 LEU 14 H -0.07 0.47 0.37 -0.55 8.37 8.60 2dl7A8 LEU 14 HA -0.26 0.01 0.36 -0.75 4.35 3.71 2dl7A8 LEU 14 HB2 -0.12 0.11 0.09 -0.04 1.64 1.68 2dl7A8 LEU 14 HB3 -0.70 -0.03 0.01 -0.04 1.64 0.89 2dl7A8 LEU 14 HG -0.07 -0.05 -0.11 -0.04 1.64 1.37 2dl7A8 LEU 14 HD13 0.05 0.01 -0.21 -0.04 0.93 0.74 2dl7A8 LEU 14 HD23 -0.12 -0.02 -0.09 -0.04 0.89 0.63 2dl7A8 TYR 15 H 0.12 0.27 -0.06 -0.55 8.29 8.07 2dl7A8 TYR 15 HA 0.03 0.14 0.87 -0.75 4.56 4.85 2dl7A8 TYR 15 HB2 0.04 -0.04 -0.03 -0.04 3.06 2.99 2dl7A8 TYR 15 HB3 0.03 0.03 -0.00 -0.04 2.98 3.00 2dl7A8 TYR 15 HD2 0.00 0.00 0.00 -0.04 7.15 7.12 2dl7A8 TYR 15 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 2dl7A8 ASP 16 H 0.13 0.09 -0.01 -0.55 8.40 8.06 2dl7A8 ASP 16 HA 0.16 0.40 0.24 -0.75 4.63 4.67 2dl7A8 ASP 16 HB2 0.05 0.11 0.00 -0.04 2.71 2.83 2dl7A8 ASP 16 HB3 0.07 -0.19 -0.07 -0.04 2.70 2.46 2dl7A8 TYR 17 H 0.03 0.23 0.39 -0.55 8.29 8.38 2dl7A8 TYR 17 HA -0.10 0.09 0.66 -0.75 4.56 4.45 2dl7A8 TYR 17 HB2 -0.16 0.05 0.16 -0.04 3.06 3.07 2dl7A8 TYR 17 HB3 -1.14 -0.08 0.18 -0.04 2.98 1.90 2dl7A8 TYR 17 HD2 -0.20 0.13 0.10 -0.04 7.15 7.14 2dl7A8 TYR 17 HE2 0.02 0.02 0.08 -0.04 6.85 6.93 2dl7A8 GLU 18 H -0.62 0.14 0.07 -0.55 8.60 7.65 2dl7A8 GLU 18 HA -0.29 0.17 0.89 -0.75 4.29 4.31 2dl7A8 GLU 18 HB2 -0.19 -0.03 0.10 -0.04 2.09 1.93 2dl7A8 GLU 18 HB3 -0.18 0.04 0.04 -0.04 1.99 1.86 2dl7A8 GLU 18 HG2 -0.10 0.02 -0.07 -0.04 2.34 2.15 2dl7A8 GLU 18 HG3 -0.10 0.05 -0.34 -0.04 2.34 1.91 2dl7A8 GLY 19 H -0.45 0.19 -0.20 -0.55 8.43 7.42 2dl7A8 GLY 19 HA2 -0.38 -0.10 0.33 -0.51 4.01 3.35 2dl7A8 GLY 19 HA3 -0.16 0.06 -0.01 -0.51 4.01 3.39 2dl7A8 GLN 20 H -0.11 0.03 0.21 -0.55 8.47 8.05 2dl7A8 GLN 20 HA -0.08 0.15 0.46 -0.75 4.36 4.14 2dl7A8 GLN 20 HB2 -0.00 -0.10 0.15 -0.04 2.15 2.16 2dl7A8 GLN 20 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 2dl7A8 GLN 20 HG2 -0.04 -0.03 0.13 -0.04 2.40 2.42 2dl7A8 GLN 20 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 2dl7A8 GLN 20 HE21 -0.07 -0.05 0.04 -0.04 6.97 6.85 2dl7A8 GLN 20 HE22 -0.06 -0.01 0.02 -0.04 7.69 7.61 2dl7A8 THR 21 H -0.00 0.02 -0.06 -0.55 8.28 7.69 2dl7A8 THR 21 HA -0.01 0.29 0.86 -0.75 4.39 4.78 2dl7A8 THR 21 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 2dl7A8 THR 21 HG23 -0.00 0.07 -0.19 -0.04 1.22 1.05 2dl7A8 ASP 22 H 0.01 0.18 0.11 -0.55 8.40 8.15 2dl7A8 ASP 22 HA 0.03 0.12 0.31 -0.75 4.63 4.33 2dl7A8 ASP 22 HB2 0.02 -0.08 0.12 -0.04 2.71 2.74 2dl7A8 ASP 22 HB3 0.03 0.07 0.02 -0.04 2.70 2.79 2dl7A8 ASP 23 H 0.03 -0.03 -0.29 -0.55 8.40 7.56 2dl7A8 ASP 23 HA 0.06 0.08 0.37 -0.75 4.63 4.39 2dl7A8 ASP 23 HB2 0.03 -0.09 0.02 -0.04 2.71 2.64 2dl7A8 ASP 23 HB3 0.05 0.00 -0.04 -0.04 2.70 2.67 2dl7A8 GLU 24 H 0.07 0.26 -0.37 -0.55 8.60 8.01 2dl7A8 GLU 24 HA 0.21 -0.02 0.74 -0.75 4.29 4.47 2dl7A8 GLU 24 HB2 0.06 0.02 0.10 -0.04 2.09 2.24 2dl7A8 GLU 24 HB3 0.21 -0.02 0.28 -0.04 1.99 2.42 2dl7A8 GLU 24 HG2 0.13 -0.06 -0.02 -0.04 2.34 2.35 2dl7A8 GLU 24 HG3 0.13 -0.14 0.10 -0.04 2.34 2.39 2dl7A8 LEU 25 H 0.27 0.30 0.28 -0.55 8.37 8.67 2dl7A8 LEU 25 HA 0.13 0.27 0.92 -0.75 4.35 4.91 2dl7A8 LEU 25 HB2 0.37 -0.06 -0.21 -0.04 1.64 1.70 2dl7A8 LEU 25 HB3 0.42 -0.04 -0.13 -0.04 1.64 1.84 2dl7A8 LEU 25 HG 0.35 0.02 -0.09 -0.04 1.64 1.88 2dl7A8 LEU 25 HD13 0.22 -0.01 -0.08 -0.04 0.93 1.03 2dl7A8 LEU 25 HD23 0.31 -0.01 -0.16 -0.04 0.89 0.98 2dl7A8 SER 26 H 0.05 0.24 0.08 -0.55 8.46 8.30 2dl7A8 SER 26 HA -0.44 0.14 0.90 -0.75 4.49 4.33 2dl7A8 SER 26 HB2 -0.03 0.01 0.12 -0.04 3.95 4.01 2dl7A8 SER 26 HB3 -0.13 0.14 0.07 -0.04 3.93 3.97 2dl7A8 PHE 27 H -0.83 0.26 0.22 -0.55 8.34 7.44 2dl7A8 PHE 27 HA 0.05 0.20 0.88 -0.75 4.62 4.99 2dl7A8 PHE 27 HB2 -0.37 0.08 -0.03 -0.04 3.15 2.79 2dl7A8 PHE 27 HB3 -0.50 -0.00 -0.07 -0.04 3.06 2.45 2dl7A8 PHE 27 HD2 -0.10 0.08 -0.18 -0.04 7.28 7.05 2dl7A8 PHE 27 HE2 -0.12 0.01 -0.11 -0.04 7.38 7.12 2dl7A8 PHE 27 HZ -0.17 -0.10 -0.07 -0.04 7.32 6.93 2dl7A8 PRO 28 HA 0.07 0.10 0.38 -0.51 4.44 4.48 2dl7A8 PRO 28 HB2 0.06 0.03 0.04 -0.04 2.28 2.37 2dl7A8 PRO 28 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 2dl7A8 PRO 28 HG2 0.07 0.04 -0.20 -0.04 2.03 1.90 2dl7A8 PRO 28 HG3 0.15 0.07 -0.01 -0.04 2.03 2.20 2dl7A8 PRO 28 HD2 0.09 0.06 0.14 -0.04 3.68 3.93 2dl7A8 PRO 28 HD3 0.21 0.18 0.13 -0.04 3.65 4.13 2dl7A8 GLU 29 H 0.04 0.16 0.09 -0.55 8.60 8.34 2dl7A8 GLU 29 HA 0.03 0.11 0.53 -0.75 4.29 4.21 2dl7A8 GLU 29 HB2 0.04 -0.12 0.14 -0.04 2.09 2.10 2dl7A8 GLU 29 HB3 0.01 0.01 0.21 -0.04 1.99 2.18 2dl7A8 GLU 29 HG2 -0.06 0.07 -0.19 -0.04 2.34 2.11 2dl7A8 GLU 29 HG3 -0.06 0.14 0.10 -0.04 2.34 2.49 2dl7A8 GLY 30 H -0.05 0.48 0.17 -0.55 8.43 8.49 2dl7A8 GLY 30 HA2 -0.08 -0.00 0.25 -0.51 4.01 3.67 2dl7A8 GLY 30 HA3 -0.05 0.16 0.77 -0.51 4.01 4.38 2dl7A8 ALA 31 H -0.16 0.10 0.12 -0.55 8.40 7.92 2dl7A8 ALA 31 HA -0.09 0.22 0.92 -0.75 4.34 4.64 2dl7A8 ALA 31 HB3 -0.45 0.01 -0.09 -0.04 1.41 0.84 2dl7A8 ILE 32 H -0.03 0.17 0.13 -0.55 8.25 7.97 2dl7A8 ILE 32 HA -0.09 0.20 0.67 -0.75 4.18 4.20 2dl7A8 ILE 32 HB 0.05 0.00 0.07 -0.04 1.89 1.97 2dl7A8 ILE 32 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.37 2dl7A8 ILE 32 HG13 -0.05 0.04 -0.03 -0.04 1.21 1.13 2dl7A8 ILE 32 HG23 0.05 0.02 -0.09 -0.04 0.93 0.86 2dl7A8 ILE 32 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.63 2dl7A8 ILE 33 H -0.02 0.63 0.40 -0.55 8.25 8.71 2dl7A8 ILE 33 HA 0.11 0.22 0.88 -0.75 4.18 4.65 2dl7A8 ILE 33 HB -0.26 -0.04 -0.07 -0.04 1.89 1.48 2dl7A8 ILE 33 HG12 -0.51 -0.04 -0.25 -0.04 1.49 0.65 2dl7A8 ILE 33 HG13 -0.61 0.06 -0.69 -0.04 1.21 -0.07 2dl7A8 ILE 33 HG23 -0.13 -0.02 -0.43 -0.04 0.93 0.32 2dl7A8 ILE 33 HD13 -1.31 -0.02 -0.23 -0.04 0.88 -0.72 2dl7A8 ARG 34 H 0.10 0.43 0.06 -0.55 8.46 8.51 2dl7A8 ARG 34 HA -0.58 0.26 0.92 -0.75 4.34 4.18 2dl7A8 ARG 34 HB2 0.15 0.02 0.09 -0.04 1.90 2.12 2dl7A8 ARG 34 HB3 0.02 0.06 0.33 -0.04 1.80 2.17 2dl7A8 ARG 34 HG2 -0.18 -0.06 -0.22 -0.04 1.67 1.17 2dl7A8 ARG 34 HG3 -0.63 0.10 -0.06 -0.04 1.67 1.04 2dl7A8 ARG 34 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.12 2dl7A8 ARG 34 HD3 0.10 0.02 0.01 -0.04 3.22 3.31 2dl7A8 ILE 35 H -0.22 0.41 0.09 -0.55 8.25 7.98 2dl7A8 ILE 35 HA 0.12 -0.06 0.28 -0.75 4.18 3.77 2dl7A8 ILE 35 HB -0.14 -0.00 0.01 -0.04 1.89 1.71 2dl7A8 ILE 35 HG12 0.06 0.03 -0.23 -0.04 1.49 1.30 2dl7A8 ILE 35 HG13 0.09 0.01 -0.23 -0.04 1.21 1.04 2dl7A8 ILE 35 HG23 -0.20 -0.01 -0.28 -0.04 0.93 0.40 2dl7A8 ILE 35 HD13 0.53 -0.00 -0.23 -0.04 0.88 1.14 2dl7A8 LEU 36 H 0.05 0.34 0.57 -0.55 8.37 8.78 2dl7A8 LEU 36 HA -0.07 0.11 0.73 -0.75 4.35 4.37 2dl7A8 LEU 36 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 2dl7A8 LEU 36 HB3 -0.00 -0.03 0.03 -0.04 1.64 1.59 2dl7A8 LEU 36 HG 0.02 0.12 0.16 -0.04 1.64 1.89 2dl7A8 LEU 36 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 2dl7A8 LEU 36 HD23 -0.01 0.00 0.01 -0.04 0.89 0.84 2dl7A8 ASN 37 H -0.02 0.59 0.27 -0.55 8.53 8.83 2dl7A8 ASN 37 HA -0.13 0.12 0.82 -0.75 4.76 4.81 2dl7A8 ASN 37 HB2 -0.01 -0.04 0.12 -0.04 2.88 2.91 2dl7A8 ASN 37 HB3 -0.05 0.02 -0.02 -0.04 2.79 2.69 2dl7A8 ASN 37 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 2dl7A8 ASN 37 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.65 2dl7A8 LYS 38 H -0.33 0.13 0.09 -0.55 8.42 7.76 2dl7A8 LYS 38 HA -1.17 0.17 0.90 -0.75 4.32 3.47 2dl7A8 LYS 38 HB2 -2.81 0.06 0.03 -0.04 1.87 -0.89 2dl7A8 LYS 38 HB3 -1.21 -0.03 -0.12 -0.04 1.79 0.39 2dl7A8 LYS 38 HG2 -0.49 0.01 -0.04 -0.04 1.46 0.90 2dl7A8 LYS 38 HG3 -0.50 0.03 -0.16 -0.04 1.46 0.79 2dl7A8 LYS 38 HD2 -0.34 0.02 -0.06 -0.04 1.69 1.26 2dl7A8 LYS 38 HD3 -0.75 0.03 -0.09 -0.04 1.68 0.83 2dl7A8 LYS 38 HE2 -0.41 -0.00 -0.05 -0.04 2.99 2.49 2dl7A8 LYS 38 HE3 -0.30 0.02 -0.04 -0.04 2.99 2.63 2dl7A8 GLU 39 H -0.25 -0.06 0.06 -0.55 8.60 7.81 2dl7A8 GLU 39 HA -0.09 0.16 0.51 -0.75 4.29 4.12 2dl7A8 GLU 39 HB2 -0.10 -0.05 0.20 -0.04 2.09 2.10 2dl7A8 GLU 39 HB3 -0.05 0.03 0.12 -0.04 1.99 2.05 2dl7A8 GLU 39 HG2 -0.06 0.03 0.02 -0.04 2.34 2.29 2dl7A8 GLU 39 HG3 -0.08 0.06 0.00 -0.04 2.34 2.28 2dl7A8 ASN 40 H 0.08 0.53 0.20 -0.55 8.53 8.80 2dl7A8 ASN 40 HA 0.04 0.09 0.86 -0.75 4.76 4.99 2dl7A8 ASN 40 HB2 0.10 -0.01 -0.29 -0.04 2.88 2.63 2dl7A8 ASN 40 HB3 0.20 0.12 -0.09 -0.04 2.79 2.98 2dl7A8 ASN 40 HD21 0.13 0.14 -0.13 -0.04 7.03 7.12 2dl7A8 ASN 40 HD22 0.05 -0.20 -0.06 -0.04 7.74 7.49 2dl7A8 GLN 41 H 0.04 -0.05 0.14 -0.55 8.47 8.04 2dl7A8 GLN 41 HA 0.06 0.31 0.88 -0.75 4.36 4.85 2dl7A8 GLN 41 HB2 0.02 -0.07 0.04 -0.04 2.15 2.10 2dl7A8 GLN 41 HB3 0.03 0.06 0.01 -0.04 2.02 2.07 2dl7A8 GLN 41 HG2 0.04 0.09 -0.10 -0.04 2.40 2.38 2dl7A8 GLN 41 HG3 0.03 -0.11 -0.44 -0.04 2.39 1.84 2dl7A8 GLN 41 HE21 0.01 -0.01 -0.13 -0.04 6.97 6.79 2dl7A8 GLN 41 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.60 2dl7A8 ASP 42 H 0.03 -0.13 0.14 -0.55 8.40 7.89 2dl7A8 ASP 42 HA 0.01 0.06 0.37 -0.75 4.63 4.32 2dl7A8 ASP 42 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 2dl7A8 ASP 42 HB3 0.01 -0.12 0.17 -0.04 2.70 2.73 2dl7A8 ASP 43 H 0.02 -0.06 -0.12 -0.55 8.40 7.69 2dl7A8 ASP 43 HA -0.03 0.08 0.34 -0.75 4.63 4.26 2dl7A8 ASP 43 HB2 0.04 0.04 -0.03 -0.04 2.71 2.71 2dl7A8 ASP 43 HB3 -0.06 -0.21 0.12 -0.04 2.70 2.52 2dl7A8 ASP 44 H -0.01 0.01 0.10 -0.55 8.40 7.95 2dl7A8 ASP 44 HA 0.04 0.20 0.49 -0.75 4.63 4.61 2dl7A8 ASP 44 HB2 0.16 -0.13 0.14 -0.04 2.71 2.83 2dl7A8 ASP 44 HB3 0.09 0.07 -0.01 -0.04 2.70 2.81 2dl7A8 GLY 45 H 0.33 -0.10 -0.04 -0.55 8.43 8.07 2dl7A8 GLY 45 HA2 0.07 0.18 0.22 -0.51 4.01 3.97 2dl7A8 GLY 45 HA3 -0.05 0.10 0.37 -0.51 4.01 3.92 2dl7A8 PHE 46 H 0.30 -0.00 0.02 -0.55 8.34 8.10 2dl7A8 PHE 46 HA -0.35 0.33 0.92 -0.75 4.62 4.77 2dl7A8 PHE 46 HB2 -0.05 -0.09 0.05 -0.04 3.15 3.02 2dl7A8 PHE 46 HB3 -0.10 0.03 -0.02 -0.04 3.06 2.93 2dl7A8 PHE 46 HD2 -0.05 -0.20 -0.24 -0.04 7.28 6.75 2dl7A8 PHE 46 HE2 -0.00 0.02 -0.08 -0.04 7.38 7.27 2dl7A8 PHE 46 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2dl7A8 TRP 47 H -0.54 0.32 0.31 -0.55 7.97 7.51 2dl7A8 TRP 47 HA -0.17 0.28 0.97 -0.75 4.62 4.93 2dl7A8 TRP 47 HB2 -0.82 -0.10 0.02 -0.04 3.23 2.29 2dl7A8 TRP 47 HB3 -0.23 0.03 0.06 -0.04 3.23 3.05 2dl7A8 TRP 47 HD1 -0.09 0.20 -0.44 -0.04 7.22 6.85 2dl7A8 TRP 47 HE1 -0.04 0.07 -0.02 -0.04 10.20 10.17 2dl7A8 TRP 47 HE3 0.07 -0.08 -0.11 -0.04 7.59 7.43 2dl7A8 TRP 47 HZ2 -0.03 0.03 -0.01 -0.04 7.44 7.39 2dl7A8 TRP 47 HZ3 0.03 -0.03 -0.09 -0.04 7.13 7.00 2dl7A8 TRP 47 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.11 2dl7A8 GLU 48 H 0.07 0.67 0.31 -0.55 8.60 9.11 2dl7A8 GLU 48 HA 0.20 0.38 1.15 -0.75 4.29 5.26 2dl7A8 GLU 48 HB2 0.08 -0.01 -0.05 -0.04 2.09 2.07 2dl7A8 GLU 48 HB3 0.07 -0.10 0.13 -0.04 1.99 2.05 2dl7A8 GLU 48 HG2 0.12 -0.05 -0.12 -0.04 2.34 2.26 2dl7A8 GLU 48 HG3 0.15 0.22 -0.06 -0.04 2.34 2.61 2dl7A8 GLY 49 H 0.48 0.50 0.26 -0.55 8.43 9.13 2dl7A8 GLY 49 HA2 0.15 0.09 0.88 -0.51 4.01 4.62 2dl7A8 GLY 49 HA3 0.29 -0.01 0.13 -0.51 4.01 3.90 2dl7A8 GLU 50 H 0.09 0.49 0.26 -0.55 8.60 8.90 2dl7A8 GLU 50 HA 0.14 0.36 1.14 -0.75 4.29 5.18 2dl7A8 GLU 50 HB2 0.07 -0.02 -0.00 -0.04 2.09 2.10 2dl7A8 GLU 50 HB3 0.07 0.00 0.17 -0.04 1.99 2.19 2dl7A8 GLU 50 HG2 0.06 -0.10 -0.30 -0.04 2.34 1.96 2dl7A8 GLU 50 HG3 0.06 0.07 -0.16 -0.04 2.34 2.27 2dl7A8 PHE 51 H 0.22 0.24 0.13 -0.55 8.34 8.39 2dl7A8 PHE 51 HA 0.03 0.20 0.95 -0.75 4.62 5.04 2dl7A8 PHE 51 HB2 -0.03 -0.02 -0.05 -0.04 3.15 3.01 2dl7A8 PHE 51 HB3 0.09 -0.07 0.13 -0.04 3.06 3.17 2dl7A8 PHE 51 HD2 0.07 0.11 0.06 -0.04 7.28 7.48 2dl7A8 PHE 51 HE2 0.05 0.00 0.02 -0.04 7.38 7.42 2dl7A8 PHE 51 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 2dl7A8 ASN 52 H -0.03 0.13 0.10 -0.55 8.53 8.19 2dl7A8 ASN 52 HA -0.34 0.24 0.98 -0.75 4.76 4.88 2dl7A8 ASN 52 HB2 -0.24 0.05 0.08 -0.04 2.88 2.73 2dl7A8 ASN 52 HB3 -0.80 0.06 0.03 -0.04 2.79 2.03 2dl7A8 ASN 52 HD21 -0.17 0.02 0.03 -0.04 7.03 6.87 2dl7A8 ASN 52 HD22 0.29 0.10 0.08 -0.04 7.74 8.16 2dl7A8 GLY 53 H -0.07 0.26 -0.03 -0.55 8.43 8.04 2dl7A8 GLY 53 HA2 -0.01 0.03 0.27 -0.51 4.01 3.80 2dl7A8 GLY 53 HA3 -0.02 0.05 0.34 -0.51 4.01 3.87 2dl7A8 ARG 54 H 0.03 -0.09 -0.73 -0.55 8.46 7.12 2dl7A8 ARG 54 HA 0.05 0.20 0.80 -0.75 4.34 4.64 2dl7A8 ARG 54 HB2 0.09 -0.14 -0.00 -0.04 1.90 1.81 2dl7A8 ARG 54 HB3 0.09 0.01 0.02 -0.04 1.80 1.89 2dl7A8 ARG 54 HG2 0.04 0.06 0.05 -0.04 1.67 1.78 2dl7A8 ARG 54 HG3 0.02 0.25 -0.16 -0.04 1.67 1.74 2dl7A8 ARG 54 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 2dl7A8 ARG 54 HD3 0.08 -0.06 0.02 -0.04 3.22 3.21 2dl7A8 ILE 55 H 0.08 0.26 0.09 -0.55 8.25 8.13 2dl7A8 ILE 55 HA 0.14 0.23 0.95 -0.75 4.18 4.75 2dl7A8 ILE 55 HB 0.08 -0.00 0.10 -0.04 1.89 2.03 2dl7A8 ILE 55 HG12 0.08 0.01 -0.18 -0.04 1.49 1.35 2dl7A8 ILE 55 HG13 0.07 -0.12 -0.70 -0.04 1.21 0.41 2dl7A8 ILE 55 HG23 0.10 0.02 -0.17 -0.04 0.93 0.84 2dl7A8 ILE 55 HD13 0.05 0.00 -0.11 -0.04 0.88 0.78 2dl7A8 GLY 56 H 0.23 0.26 0.18 -0.55 8.43 8.55 2dl7A8 GLY 56 HA2 0.16 0.37 0.93 -0.51 4.01 4.96 2dl7A8 GLY 56 HA3 0.22 0.06 0.06 -0.51 4.01 3.85 2dl7A8 VAL 57 H 0.26 0.29 0.38 -0.55 8.24 8.62 2dl7A8 VAL 57 HA 0.25 0.41 1.16 -0.75 4.13 5.20 2dl7A8 VAL 57 HB 0.27 -0.05 0.00 -0.04 2.12 2.30 2dl7A8 VAL 57 HG13 0.12 0.00 -0.23 -0.04 0.97 0.82 2dl7A8 VAL 57 HG23 0.18 0.01 -0.08 -0.04 0.95 1.02 2dl7A8 PHE 58 H -0.30 0.49 0.35 -0.55 8.34 8.32 2dl7A8 PHE 58 HA 0.07 0.20 0.87 -0.75 4.62 5.01 2dl7A8 PHE 58 HB2 -0.08 -0.15 0.09 -0.04 3.15 2.97 2dl7A8 PHE 58 HB3 0.24 0.11 -0.02 -0.04 3.06 3.35 2dl7A8 PHE 58 HD2 0.07 -0.11 -0.27 -0.04 7.28 6.94 2dl7A8 PHE 58 HE2 0.20 -0.02 -0.15 -0.04 7.38 7.37 2dl7A8 PHE 58 HZ 0.19 -0.02 -0.36 -0.04 7.32 7.09 2dl7A8 PRO 59 HA -1.84 0.14 0.38 -0.51 4.44 2.62 2dl7A8 PRO 59 HB2 -0.46 0.07 0.09 -0.04 2.28 1.94 2dl7A8 PRO 59 HB3 -0.65 0.07 0.12 -0.04 2.02 1.52 2dl7A8 PRO 59 HG2 -0.42 -0.20 0.09 -0.04 2.03 1.47 2dl7A8 PRO 59 HG3 -0.48 0.13 0.10 -0.04 2.03 1.73 2dl7A8 PRO 59 HD2 -0.34 0.10 0.27 -0.04 3.68 3.67 2dl7A8 PRO 59 HD3 -0.29 0.19 0.22 -0.04 3.65 3.73 2dl7A8 SER 60 H -0.20 -0.04 -0.64 -0.55 8.46 7.04 2dl7A8 SER 60 HA -0.07 -0.05 0.21 -0.75 4.49 3.83 2dl7A8 SER 60 HB2 -1.18 0.27 0.07 -0.04 3.95 3.07 2dl7A8 SER 60 HB3 -1.52 -0.04 0.10 -0.04 3.93 2.43 2dl7A8 VAL 61 H -0.26 -0.19 -0.52 -0.55 8.24 6.72 2dl7A8 VAL 61 HA -0.17 0.31 0.94 -0.75 4.13 4.46 2dl7A8 VAL 61 HB -0.13 0.02 0.06 -0.04 2.12 2.03 2dl7A8 VAL 61 HG13 -0.26 0.04 -0.09 -0.04 0.97 0.62 2dl7A8 VAL 61 HG23 -0.20 -0.05 -0.10 -0.04 0.95 0.56 2dl7A8 LEU 62 H -0.13 -0.12 0.06 -0.55 8.37 7.63 2dl7A8 LEU 62 HA 0.10 0.22 0.64 -0.75 4.35 4.56 2dl7A8 LEU 62 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.61 2dl7A8 LEU 62 HB3 0.17 0.05 0.18 -0.04 1.64 1.99 2dl7A8 LEU 62 HG -0.22 -0.11 0.01 -0.04 1.64 1.28 2dl7A8 LEU 62 HD13 -0.28 0.02 0.01 -0.04 0.93 0.63 2dl7A8 LEU 62 HD23 -0.07 0.03 -0.05 -0.04 0.89 0.76 2dl7A8 VAL 63 H -0.03 0.01 -0.51 -0.55 8.24 7.16 2dl7A8 VAL 63 HA -0.05 0.14 1.12 -0.75 4.13 4.58 2dl7A8 VAL 63 HB -0.08 0.12 -0.04 -0.04 2.12 2.07 2dl7A8 VAL 63 HG13 -0.22 -0.06 -0.31 -0.04 0.97 0.35 2dl7A8 VAL 63 HG23 0.07 -0.01 -0.25 -0.04 0.95 0.72 2dl7A8 GLU 64 H -0.03 0.46 0.28 -0.55 8.60 8.76 2dl7A8 GLU 64 HA 0.02 0.22 0.91 -0.75 4.29 4.69 2dl7A8 GLU 64 HB2 0.00 0.05 0.05 -0.04 2.09 2.15 2dl7A8 GLU 64 HB3 -0.02 0.02 -0.14 -0.04 1.99 1.81 2dl7A8 GLU 64 HG2 -0.01 -0.09 -0.24 -0.04 2.34 1.96 2dl7A8 GLU 64 HG3 -0.02 0.06 -0.12 -0.04 2.34 2.22 2dl7A8 GLU 65 H 0.05 0.17 0.14 -0.55 8.60 8.41 2dl7A8 GLU 65 HA 0.09 0.11 0.67 -0.75 4.29 4.40 2dl7A8 GLU 65 HB2 0.07 -0.01 0.15 -0.04 2.09 2.25 2dl7A8 GLU 65 HB3 0.06 0.04 -0.06 -0.04 1.99 1.99 2dl7A8 GLU 65 HG2 0.12 0.01 0.00 -0.04 2.34 2.44 2dl7A8 GLU 65 HG3 0.16 0.02 -0.01 -0.04 2.34 2.47 2dl7A8 LEU 66 H 0.06 0.33 0.27 -0.55 8.37 8.49 2dl7A8 LEU 66 HA 0.02 0.09 0.66 -0.75 4.35 4.37 2dl7A8 LEU 66 HB2 0.06 0.01 0.18 -0.04 1.64 1.85 2dl7A8 LEU 66 HB3 0.02 0.06 -0.02 -0.04 1.64 1.66 2dl7A8 LEU 66 HG 0.04 -0.01 -0.00 -0.04 1.64 1.63 2dl7A8 LEU 66 HD13 0.05 -0.03 -0.22 -0.04 0.93 0.70 2dl7A8 LEU 66 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 2dl7A8 SER 67 H 0.02 0.21 0.16 -0.55 8.46 8.30 2dl7A8 SER 67 HA 0.02 0.08 0.68 -0.75 4.49 4.52 2dl7A8 SER 67 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2dl7A8 SER 67 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.85 2dl7A8 SER 68 H 0.01 0.06 0.16 -0.55 8.46 8.14 2dl7A8 SER 68 HA 0.00 0.15 0.53 -0.75 4.49 4.42 2dl7A8 SER 68 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2dl7A8 SER 68 HB3 0.01 -0.08 0.13 -0.04 3.93 3.95 2dl7A8 GLY 69 H 0.01 -0.04 0.05 -0.55 8.43 7.91 2dl7A8 GLY 69 HA2 0.00 0.08 0.37 -0.51 4.01 3.96 2dl7A8 GLY 69 HA3 0.00 0.00 0.30 -0.51 4.01 3.81 2dl7A8 PRO 70 HA -0.00 0.15 0.39 -0.51 4.44 4.47 2dl7A8 PRO 70 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 2dl7A8 PRO 70 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2dl7A8 PRO 70 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 2dl7A8 PRO 70 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2dl7A8 PRO 70 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2dl7A8 PRO 70 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 2dl7A8 SER 71 H 0.00 0.04 -0.43 -0.55 8.46 7.52 2dl7A8 SER 71 HA 0.00 0.18 0.85 -0.75 4.49 4.77 2dl7A8 SER 71 HB2 0.00 0.05 -0.08 -0.04 3.95 3.88 2dl7A8 SER 71 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 2dl7A8 SER 72 H 0.00 0.22 0.06 -0.55 8.46 8.20 2dl7A8 SER 72 HA 0.01 0.06 0.65 -0.75 4.49 4.45 2dl7A8 SER 72 HB2 0.01 0.06 0.00 -0.04 3.95 3.98 2dl7A8 SER 72 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 2dl7A8 GLY 73 H 0.01 0.13 0.07 -0.55 8.43 8.10 2dl7A8 GLY 73 HA2 0.01 0.20 0.49 -0.51 4.01 4.19 2dl7A8 GLY 73 HA3 0.01 0.06 0.10 -0.51 4.01 3.67