============================================================================= 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 4.044 -7.171 4.419 -99.200 -91.000 TYR 15 0.840 8.102 10.312 -4.249 -99.200 -91.000 TYR 17 0.840 -2.445 9.031 -0.068 -99.200 -91.000 PHE 27 1.000 0.808 5.693 2.548 -99.200 -91.000 PHE 46 1.000 -6.716 5.236 -5.875 -99.200 -91.000 TRP 47 1.040 -3.261 -2.758 -5.386 -99.200 -91.000 TRP6 47 1.020 -0.946 -2.757 -5.838 -99.200 -91.000 PHE 51 1.000 1.388 4.064 8.636 -99.200 -91.000 PHE 58 1.000 -2.222 1.019 -0.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl7A9 GLY 1 HA2 -0.00 -0.06 0.17 -0.51 4.01 3.61 2dl7A9 GLY 1 HA3 -0.00 -0.00 0.11 -0.51 4.01 3.61 2dl7A9 SER 2 H -0.00 0.10 0.08 -0.55 8.46 8.10 2dl7A9 SER 2 HA -0.00 0.10 0.76 -0.75 4.49 4.60 2dl7A9 SER 2 HB2 -0.00 0.01 0.10 -0.04 3.95 4.01 2dl7A9 SER 2 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.91 2dl7A9 SER 3 H -0.00 0.09 0.14 -0.55 8.46 8.15 2dl7A9 SER 3 HA -0.00 0.17 0.63 -0.75 4.49 4.54 2dl7A9 SER 3 HB2 -0.00 0.06 0.05 -0.04 3.95 4.01 2dl7A9 SER 3 HB3 -0.00 -0.08 0.08 -0.04 3.93 3.89 2dl7A9 GLY 4 H -0.00 0.00 -0.06 -0.55 8.43 7.82 2dl7A9 GLY 4 HA2 -0.00 0.14 0.38 -0.51 4.01 4.01 2dl7A9 GLY 4 HA3 -0.01 0.02 0.39 -0.51 4.01 3.90 2dl7A9 SER 5 H -0.01 0.25 0.11 -0.55 8.46 8.27 2dl7A9 SER 5 HA -0.01 0.03 0.54 -0.75 4.49 4.30 2dl7A9 SER 5 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 2dl7A9 SER 5 HB3 -0.01 0.15 -0.15 -0.04 3.93 3.88 2dl7A9 SER 6 H -0.01 0.14 0.15 -0.55 8.46 8.19 2dl7A9 SER 6 HA -0.01 0.10 0.66 -0.75 4.49 4.49 2dl7A9 SER 6 HB2 -0.00 0.00 0.08 -0.04 3.95 3.99 2dl7A9 SER 6 HB3 -0.00 0.02 0.14 -0.04 3.93 4.04 2dl7A9 GLY 7 H -0.02 0.17 0.08 -0.55 8.43 8.11 2dl7A9 GLY 7 HA2 -0.05 0.17 0.83 -0.51 4.01 4.46 2dl7A9 GLY 7 HA3 -0.05 0.04 0.34 -0.51 4.01 3.83 2dl7A9 VAL 8 H -0.04 0.24 0.02 -0.55 8.24 7.92 2dl7A9 VAL 8 HA -0.15 0.27 0.89 -0.75 4.13 4.38 2dl7A9 VAL 8 HB -0.05 -0.00 -0.03 -0.04 2.12 2.01 2dl7A9 VAL 8 HG13 -0.03 0.06 -0.11 -0.04 0.97 0.85 2dl7A9 VAL 8 HG23 0.07 -0.02 -0.01 -0.04 0.95 0.95 2dl7A9 CYS 9 H -0.29 0.33 0.21 -0.55 8.50 8.20 2dl7A9 CYS 9 HA 0.03 0.15 0.85 -0.75 4.58 4.86 2dl7A9 CYS 9 HB2 -0.22 -0.02 -0.00 -0.04 2.97 2.69 2dl7A9 CYS 9 HB3 -0.10 0.05 -0.01 -0.04 2.97 2.87 2dl7A9 PHE 10 H 0.23 0.21 0.23 -0.55 8.34 8.46 2dl7A9 PHE 10 HA -0.02 0.28 1.16 -0.75 4.62 5.28 2dl7A9 PHE 10 HB2 -0.02 -0.01 0.07 -0.04 3.15 3.14 2dl7A9 PHE 10 HB3 -0.03 0.01 0.11 -0.04 3.06 3.11 2dl7A9 PHE 10 HD2 -0.02 0.01 -0.19 -0.04 7.28 7.03 2dl7A9 PHE 10 HE2 -0.02 0.01 -0.13 -0.04 7.38 7.21 2dl7A9 PHE 10 HZ -0.01 0.02 -0.08 -0.04 7.32 7.20 2dl7A9 VAL 11 H 0.08 0.40 0.32 -0.55 8.24 8.49 2dl7A9 VAL 11 HA 0.06 0.20 0.76 -0.75 4.13 4.39 2dl7A9 VAL 11 HB 0.07 -0.02 -0.31 -0.04 2.12 1.83 2dl7A9 VAL 11 HG13 0.18 -0.00 -0.41 -0.04 0.97 0.69 2dl7A9 VAL 11 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 2dl7A9 LYS 12 H -0.01 0.75 0.21 -0.55 8.42 8.82 2dl7A9 LYS 12 HA -0.10 0.29 0.84 -0.75 4.32 4.60 2dl7A9 LYS 12 HB2 -0.03 -0.02 -0.08 -0.04 1.87 1.70 2dl7A9 LYS 12 HB3 -0.04 0.02 0.05 -0.04 1.79 1.78 2dl7A9 LYS 12 HG2 -0.06 0.02 -0.38 -0.04 1.46 1.00 2dl7A9 LYS 12 HG3 -0.05 -0.01 -0.39 -0.04 1.46 0.97 2dl7A9 LYS 12 HD2 -0.03 0.07 -0.14 -0.04 1.69 1.54 2dl7A9 LYS 12 HD3 -0.03 -0.03 -0.13 -0.04 1.68 1.46 2dl7A9 LYS 12 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.81 2dl7A9 LYS 12 HE3 -0.05 0.02 -0.12 -0.04 2.99 2.80 2dl7A9 ALA 13 H -0.22 0.71 0.25 -0.55 8.40 8.59 2dl7A9 ALA 13 HA -0.11 0.08 0.59 -0.75 4.34 4.14 2dl7A9 ALA 13 HB3 -0.20 0.03 0.18 -0.04 1.41 1.38 2dl7A9 LEU 14 H -0.02 0.26 0.43 -0.55 8.37 8.49 2dl7A9 LEU 14 HA -0.20 0.02 0.32 -0.75 4.35 3.73 2dl7A9 LEU 14 HB2 -0.03 0.01 -0.01 -0.04 1.64 1.57 2dl7A9 LEU 14 HB3 -0.60 -0.02 -0.02 -0.04 1.64 0.97 2dl7A9 LEU 14 HG -0.03 -0.02 -0.07 -0.04 1.64 1.48 2dl7A9 LEU 14 HD13 0.05 0.01 -0.14 -0.04 0.93 0.81 2dl7A9 LEU 14 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.73 2dl7A9 TYR 15 H 0.15 0.28 -0.14 -0.55 8.29 8.04 2dl7A9 TYR 15 HA 0.04 0.17 0.88 -0.75 4.56 4.90 2dl7A9 TYR 15 HB2 0.06 -0.01 -0.05 -0.04 3.06 3.01 2dl7A9 TYR 15 HB3 0.03 -0.00 0.06 -0.04 2.98 3.03 2dl7A9 TYR 15 HD2 0.03 -0.02 -0.02 -0.04 7.15 7.10 2dl7A9 TYR 15 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 2dl7A9 ASP 16 H 0.17 0.11 0.11 -0.55 8.40 8.24 2dl7A9 ASP 16 HA 0.15 0.20 0.29 -0.75 4.63 4.51 2dl7A9 ASP 16 HB2 0.03 0.07 -0.06 -0.04 2.71 2.71 2dl7A9 ASP 16 HB3 0.06 -0.16 0.11 -0.04 2.70 2.67 2dl7A9 TYR 17 H 0.07 0.52 0.32 -0.55 8.29 8.65 2dl7A9 TYR 17 HA -0.09 0.12 0.90 -0.75 4.56 4.74 2dl7A9 TYR 17 HB2 -0.01 0.01 0.04 -0.04 3.06 3.06 2dl7A9 TYR 17 HB3 -1.28 -0.05 0.23 -0.04 2.98 1.84 2dl7A9 TYR 17 HD2 -0.23 -0.09 -0.16 -0.04 7.15 6.63 2dl7A9 TYR 17 HE2 -0.03 -0.11 -0.05 -0.04 6.85 6.62 2dl7A9 GLU 18 H -0.54 0.19 0.09 -0.55 8.60 7.80 2dl7A9 GLU 18 HA -0.11 0.15 0.92 -0.75 4.29 4.50 2dl7A9 GLU 18 HB2 -0.19 -0.02 0.12 -0.04 2.09 1.96 2dl7A9 GLU 18 HB3 -0.10 0.06 -0.06 -0.04 1.99 1.85 2dl7A9 GLU 18 HG2 -0.09 -0.04 -0.44 -0.04 2.34 1.73 2dl7A9 GLU 18 HG3 -0.07 0.00 -0.09 -0.04 2.34 2.13 2dl7A9 GLY 19 H 0.05 0.17 -0.08 -0.55 8.43 8.02 2dl7A9 GLY 19 HA2 0.14 -0.01 0.45 -0.51 4.01 4.08 2dl7A9 GLY 19 HA3 0.19 0.09 0.09 -0.51 4.01 3.86 2dl7A9 GLN 20 H 0.03 0.09 0.19 -0.55 8.47 8.24 2dl7A9 GLN 20 HA -0.01 0.13 0.44 -0.75 4.36 4.16 2dl7A9 GLN 20 HB2 0.01 -0.07 0.11 -0.04 2.15 2.16 2dl7A9 GLN 20 HB3 -0.00 0.01 0.05 -0.04 2.02 2.03 2dl7A9 GLN 20 HG2 -0.02 -0.01 0.04 -0.04 2.40 2.38 2dl7A9 GLN 20 HG3 -0.04 0.05 0.03 -0.04 2.39 2.39 2dl7A9 GLN 20 HE21 0.03 -0.03 0.09 -0.04 6.97 7.02 2dl7A9 GLN 20 HE22 0.04 0.02 0.09 -0.04 7.69 7.79 2dl7A9 THR 21 H 0.05 0.01 -0.07 -0.55 8.28 7.72 2dl7A9 THR 21 HA 0.02 0.28 0.85 -0.75 4.39 4.80 2dl7A9 THR 21 HB 0.02 -0.06 0.12 -0.04 4.32 4.37 2dl7A9 THR 21 HG23 0.01 0.06 -0.15 -0.04 1.22 1.11 2dl7A9 ASP 22 H 0.03 0.15 0.12 -0.55 8.40 8.15 2dl7A9 ASP 22 HA 0.05 0.14 0.36 -0.75 4.63 4.43 2dl7A9 ASP 22 HB2 0.04 0.09 0.01 -0.04 2.71 2.81 2dl7A9 ASP 22 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 2dl7A9 ASP 23 H 0.04 -0.02 -0.12 -0.55 8.40 7.75 2dl7A9 ASP 23 HA 0.05 0.08 0.35 -0.75 4.63 4.36 2dl7A9 ASP 23 HB2 0.04 -0.08 -0.01 -0.04 2.71 2.62 2dl7A9 ASP 23 HB3 0.04 0.02 -0.01 -0.04 2.70 2.71 2dl7A9 GLU 24 H 0.08 -0.01 -0.53 -0.55 8.60 7.60 2dl7A9 GLU 24 HA 0.14 0.02 0.59 -0.75 4.29 4.29 2dl7A9 GLU 24 HB2 0.15 0.10 0.06 -0.04 2.09 2.35 2dl7A9 GLU 24 HB3 0.26 0.01 0.19 -0.04 1.99 2.41 2dl7A9 GLU 24 HG2 0.11 -0.08 -0.00 -0.04 2.34 2.32 2dl7A9 GLU 24 HG3 0.18 -0.12 0.08 -0.04 2.34 2.43 2dl7A9 LEU 25 H -0.01 0.35 0.27 -0.55 8.37 8.44 2dl7A9 LEU 25 HA 0.06 0.27 0.91 -0.75 4.35 4.83 2dl7A9 LEU 25 HB2 0.18 -0.11 -0.19 -0.04 1.64 1.48 2dl7A9 LEU 25 HB3 0.06 -0.06 -0.11 -0.04 1.64 1.50 2dl7A9 LEU 25 HG 0.19 0.03 -0.16 -0.04 1.64 1.65 2dl7A9 LEU 25 HD13 0.18 0.06 -0.14 -0.04 0.93 0.99 2dl7A9 LEU 25 HD23 0.13 -0.03 -0.21 -0.04 0.89 0.74 2dl7A9 SER 26 H -0.00 0.26 0.08 -0.55 8.46 8.24 2dl7A9 SER 26 HA -0.26 0.25 0.99 -0.75 4.49 4.72 2dl7A9 SER 26 HB2 -0.04 0.08 0.09 -0.04 3.95 4.03 2dl7A9 SER 26 HB3 0.01 -0.13 0.02 -0.04 3.93 3.78 2dl7A9 PHE 27 H -0.91 0.32 0.26 -0.55 8.34 7.47 2dl7A9 PHE 27 HA -0.56 0.21 0.88 -0.75 4.62 4.39 2dl7A9 PHE 27 HB2 -0.54 0.07 -0.00 -0.04 3.15 2.64 2dl7A9 PHE 27 HB3 -1.47 0.01 -0.08 -0.04 3.06 1.48 2dl7A9 PHE 27 HD2 -0.29 0.06 -0.17 -0.04 7.28 6.83 2dl7A9 PHE 27 HE2 -0.25 0.01 -0.09 -0.04 7.38 7.00 2dl7A9 PHE 27 HZ -0.38 -0.12 -0.06 -0.04 7.32 6.72 2dl7A9 PRO 28 HA 0.05 0.06 0.39 -0.51 4.44 4.43 2dl7A9 PRO 28 HB2 0.07 0.10 -0.11 -0.04 2.28 2.30 2dl7A9 PRO 28 HB3 0.08 0.03 0.05 -0.04 2.02 2.14 2dl7A9 PRO 28 HG2 0.12 0.04 -0.16 -0.04 2.03 1.98 2dl7A9 PRO 28 HG3 0.18 0.06 -0.00 -0.04 2.03 2.23 2dl7A9 PRO 28 HD2 -0.16 0.06 0.18 -0.04 3.68 3.72 2dl7A9 PRO 28 HD3 0.13 0.19 0.13 -0.04 3.65 4.06 2dl7A9 GLU 29 H 0.05 0.10 0.08 -0.55 8.60 8.29 2dl7A9 GLU 29 HA 0.06 0.07 0.10 -0.75 4.29 3.77 2dl7A9 GLU 29 HB2 0.05 -0.11 0.16 -0.04 2.09 2.16 2dl7A9 GLU 29 HB3 0.03 0.00 0.20 -0.04 1.99 2.17 2dl7A9 GLU 29 HG2 -0.04 0.11 -0.16 -0.04 2.34 2.21 2dl7A9 GLU 29 HG3 -0.00 -0.03 0.10 -0.04 2.34 2.37 2dl7A9 GLY 30 H 0.00 0.37 0.24 -0.55 8.43 8.50 2dl7A9 GLY 30 HA2 -0.04 0.02 0.18 -0.51 4.01 3.66 2dl7A9 GLY 30 HA3 -0.02 0.13 0.80 -0.51 4.01 4.41 2dl7A9 ALA 31 H -0.07 0.16 0.20 -0.55 8.40 8.14 2dl7A9 ALA 31 HA 0.06 0.18 0.92 -0.75 4.34 4.74 2dl7A9 ALA 31 HB3 -0.06 0.07 0.00 -0.04 1.41 1.38 2dl7A9 ILE 32 H 0.09 0.14 0.17 -0.55 8.25 8.10 2dl7A9 ILE 32 HA -0.03 0.23 0.70 -0.75 4.18 4.33 2dl7A9 ILE 32 HB 0.06 -0.03 0.08 -0.04 1.89 1.96 2dl7A9 ILE 32 HG12 0.01 0.01 -0.01 -0.04 1.49 1.45 2dl7A9 ILE 32 HG13 -0.02 0.02 -0.03 -0.04 1.21 1.14 2dl7A9 ILE 32 HG23 0.09 0.00 -0.11 -0.04 0.93 0.88 2dl7A9 ILE 32 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.67 2dl7A9 ILE 33 H 0.01 0.35 0.33 -0.55 8.25 8.40 2dl7A9 ILE 33 HA 0.05 0.23 0.88 -0.75 4.18 4.58 2dl7A9 ILE 33 HB -0.32 -0.03 -0.03 -0.04 1.89 1.47 2dl7A9 ILE 33 HG12 -0.37 0.02 -0.25 -0.04 1.49 0.84 2dl7A9 ILE 33 HG13 -0.40 0.00 -0.87 -0.04 1.21 -0.09 2dl7A9 ILE 33 HG23 -0.26 -0.02 -0.28 -0.04 0.93 0.33 2dl7A9 ILE 33 HD13 -1.42 -0.01 -0.20 -0.04 0.88 -0.79 2dl7A9 ARG 34 H 0.01 0.42 0.19 -0.55 8.46 8.53 2dl7A9 ARG 34 HA -0.70 0.17 0.90 -0.75 4.34 3.96 2dl7A9 ARG 34 HB2 0.10 0.02 0.05 -0.04 1.90 2.03 2dl7A9 ARG 34 HB3 -0.03 -0.07 0.27 -0.04 1.80 1.94 2dl7A9 ARG 34 HG2 -0.25 0.03 -0.38 -0.04 1.67 1.03 2dl7A9 ARG 34 HG3 -0.61 0.02 -0.06 -0.04 1.67 0.98 2dl7A9 ARG 34 HD2 -0.04 0.05 -0.05 -0.04 3.22 3.14 2dl7A9 ARG 34 HD3 0.08 0.00 -0.02 -0.04 3.22 3.24 2dl7A9 ILE 35 H -0.44 0.64 0.33 -0.55 8.25 8.23 2dl7A9 ILE 35 HA 0.01 -0.00 0.37 -0.75 4.18 3.81 2dl7A9 ILE 35 HB -0.29 -0.01 0.30 -0.04 1.89 1.85 2dl7A9 ILE 35 HG12 -0.11 0.08 -0.06 -0.04 1.49 1.36 2dl7A9 ILE 35 HG13 -0.25 -0.04 -0.17 -0.04 1.21 0.72 2dl7A9 ILE 35 HG23 -0.41 -0.01 -0.21 -0.04 0.93 0.27 2dl7A9 ILE 35 HD13 0.31 -0.03 -0.23 -0.04 0.88 0.89 2dl7A9 LEU 36 H 0.00 0.40 0.65 -0.55 8.37 8.87 2dl7A9 LEU 36 HA -0.08 0.06 0.58 -0.75 4.35 4.16 2dl7A9 LEU 36 HB2 0.03 0.10 0.16 -0.04 1.64 1.88 2dl7A9 LEU 36 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 2dl7A9 LEU 36 HG -0.01 0.06 0.15 -0.04 1.64 1.79 2dl7A9 LEU 36 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 2dl7A9 LEU 36 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 2dl7A9 ASN 37 H -0.01 0.51 0.22 -0.55 8.53 8.71 2dl7A9 ASN 37 HA -0.08 0.17 0.83 -0.75 4.76 4.92 2dl7A9 ASN 37 HB2 -0.01 0.03 -0.12 -0.04 2.88 2.73 2dl7A9 ASN 37 HB3 0.01 -0.02 0.16 -0.04 2.79 2.89 2dl7A9 ASN 37 HD21 -0.00 -0.00 0.00 -0.04 7.03 6.99 2dl7A9 ASN 37 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 2dl7A9 LYS 38 H -0.19 0.26 0.01 -0.55 8.42 7.95 2dl7A9 LYS 38 HA -0.16 0.17 0.88 -0.75 4.32 4.46 2dl7A9 LYS 38 HB2 -1.87 0.05 0.12 -0.04 1.87 0.13 2dl7A9 LYS 38 HB3 -1.10 -0.03 -0.09 -0.04 1.79 0.53 2dl7A9 LYS 38 HG2 -0.38 0.01 -0.05 -0.04 1.46 1.01 2dl7A9 LYS 38 HG3 -0.31 0.02 -0.07 -0.04 1.46 1.05 2dl7A9 LYS 38 HD2 -0.86 -0.02 -0.06 -0.04 1.69 0.70 2dl7A9 LYS 38 HD3 -0.36 0.02 -0.06 -0.04 1.68 1.24 2dl7A9 LYS 38 HE2 -0.67 0.01 0.02 -0.04 2.99 2.31 2dl7A9 LYS 38 HE3 -0.53 0.01 -0.03 -0.04 2.99 2.40 2dl7A9 GLU 39 H -0.01 0.09 -0.28 -0.55 8.60 7.86 2dl7A9 GLU 39 HA 0.03 0.18 0.74 -0.75 4.29 4.49 2dl7A9 GLU 39 HB2 0.01 -0.01 0.17 -0.04 2.09 2.21 2dl7A9 GLU 39 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 2dl7A9 GLU 39 HG2 -0.02 0.07 -0.03 -0.04 2.34 2.32 2dl7A9 GLU 39 HG3 -0.04 -0.13 -0.02 -0.04 2.34 2.10 2dl7A9 ASN 40 H 0.14 0.40 0.13 -0.55 8.53 8.65 2dl7A9 ASN 40 HA 0.07 0.10 0.86 -0.75 4.76 5.03 2dl7A9 ASN 40 HB2 0.17 0.13 -0.24 -0.04 2.88 2.90 2dl7A9 ASN 40 HB3 0.14 0.07 -0.08 -0.04 2.79 2.87 2dl7A9 ASN 40 HD21 0.07 0.17 0.01 -0.04 7.03 7.24 2dl7A9 ASN 40 HD22 0.02 -0.10 0.03 -0.04 7.74 7.66 2dl7A9 GLN 41 H 0.04 -0.05 0.20 -0.55 8.47 8.11 2dl7A9 GLN 41 HA 0.04 0.28 0.94 -0.75 4.36 4.87 2dl7A9 GLN 41 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 2dl7A9 GLN 41 HB3 0.03 0.04 -0.08 -0.04 2.02 1.96 2dl7A9 GLN 41 HG2 0.02 -0.04 -0.02 -0.04 2.40 2.31 2dl7A9 GLN 41 HG3 0.01 0.03 -0.04 -0.04 2.39 2.35 2dl7A9 GLN 41 HE21 0.01 0.02 -0.05 -0.04 6.97 6.92 2dl7A9 GLN 41 HE22 0.02 0.04 -0.05 -0.04 7.69 7.66 2dl7A9 ASP 42 H 0.02 -0.15 0.18 -0.55 8.40 7.90 2dl7A9 ASP 42 HA 0.01 0.13 0.41 -0.75 4.63 4.42 2dl7A9 ASP 42 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 2dl7A9 ASP 42 HB3 -0.01 -0.08 0.17 -0.04 2.70 2.74 2dl7A9 ASP 43 H 0.00 0.12 0.16 -0.55 8.40 8.13 2dl7A9 ASP 43 HA 0.01 0.20 0.41 -0.75 4.63 4.50 2dl7A9 ASP 43 HB2 0.00 -0.05 0.07 -0.04 2.71 2.69 2dl7A9 ASP 43 HB3 0.01 0.07 0.06 -0.04 2.70 2.79 2dl7A9 ASP 44 H 0.01 -0.09 -0.32 -0.55 8.40 7.46 2dl7A9 ASP 44 HA 0.11 0.07 0.28 -0.75 4.63 4.33 2dl7A9 ASP 44 HB2 -0.01 -0.11 0.03 -0.04 2.71 2.59 2dl7A9 ASP 44 HB3 -0.06 0.03 -0.09 -0.04 2.70 2.54 2dl7A9 GLY 45 H 0.08 -0.00 -0.27 -0.55 8.43 7.68 2dl7A9 GLY 45 HA2 -0.08 0.02 0.14 -0.51 4.01 3.58 2dl7A9 GLY 45 HA3 -0.12 0.20 0.42 -0.51 4.01 4.00 2dl7A9 PHE 46 H 0.20 -0.07 -0.11 -0.55 8.34 7.81 2dl7A9 PHE 46 HA -0.44 0.29 0.87 -0.75 4.62 4.58 2dl7A9 PHE 46 HB2 -0.11 -0.12 -0.04 -0.04 3.15 2.84 2dl7A9 PHE 46 HB3 -0.18 0.01 -0.06 -0.04 3.06 2.79 2dl7A9 PHE 46 HD2 -0.08 -0.15 -0.70 -0.04 7.28 6.30 2dl7A9 PHE 46 HE2 0.01 0.08 -0.10 -0.04 7.38 7.33 2dl7A9 PHE 46 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.23 2dl7A9 TRP 47 H -0.74 0.30 0.24 -0.55 7.97 7.23 2dl7A9 TRP 47 HA -0.21 0.25 0.93 -0.75 4.62 4.84 2dl7A9 TRP 47 HB2 -1.01 -0.08 -0.02 -0.04 3.23 2.09 2dl7A9 TRP 47 HB3 -0.22 -0.01 -0.03 -0.04 3.23 2.92 2dl7A9 TRP 47 HD1 -0.10 0.09 -0.20 -0.04 7.22 6.97 2dl7A9 TRP 47 HE1 -0.05 0.08 -0.08 -0.04 10.20 10.12 2dl7A9 TRP 47 HE3 0.13 -0.10 -0.12 -0.04 7.59 7.46 2dl7A9 TRP 47 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.37 2dl7A9 TRP 47 HZ3 0.05 -0.04 -0.11 -0.04 7.13 6.98 2dl7A9 TRP 47 HH2 -0.00 0.00 -0.03 -0.04 7.19 7.12 2dl7A9 GLU 48 H 0.11 0.55 0.27 -0.55 8.60 8.98 2dl7A9 GLU 48 HA 0.24 0.33 1.17 -0.75 4.29 5.27 2dl7A9 GLU 48 HB2 0.08 0.01 0.05 -0.04 2.09 2.19 2dl7A9 GLU 48 HB3 0.07 -0.12 0.27 -0.04 1.99 2.18 2dl7A9 GLU 48 HG2 0.10 -0.09 -0.07 -0.04 2.34 2.24 2dl7A9 GLU 48 HG3 0.13 0.33 0.15 -0.04 2.34 2.91 2dl7A9 GLY 49 H 0.46 0.40 0.22 -0.55 8.43 8.96 2dl7A9 GLY 49 HA2 0.11 0.11 0.98 -0.51 4.01 4.70 2dl7A9 GLY 49 HA3 0.18 -0.01 0.18 -0.51 4.01 3.85 2dl7A9 GLU 50 H 0.04 0.31 0.32 -0.55 8.60 8.72 2dl7A9 GLU 50 HA 0.11 0.42 0.95 -0.75 4.29 5.02 2dl7A9 GLU 50 HB2 0.05 0.03 0.01 -0.04 2.09 2.13 2dl7A9 GLU 50 HB3 0.04 -0.02 0.11 -0.04 1.99 2.08 2dl7A9 GLU 50 HG2 0.03 -0.19 -0.19 -0.04 2.34 1.95 2dl7A9 GLU 50 HG3 0.06 0.03 -0.31 -0.04 2.34 2.08 2dl7A9 PHE 51 H 0.19 0.76 0.36 -0.55 8.34 9.09 2dl7A9 PHE 51 HA 0.01 0.17 1.04 -0.75 4.62 5.09 2dl7A9 PHE 51 HB2 -0.01 0.04 -0.05 -0.04 3.15 3.08 2dl7A9 PHE 51 HB3 0.09 0.07 0.06 -0.04 3.06 3.23 2dl7A9 PHE 51 HD2 0.05 0.12 0.00 -0.04 7.28 7.41 2dl7A9 PHE 51 HE2 0.06 0.01 0.03 -0.04 7.38 7.44 2dl7A9 PHE 51 HZ 0.07 -0.01 0.03 -0.04 7.32 7.37 2dl7A9 ASN 52 H -0.36 0.22 0.15 -0.55 8.53 7.99 2dl7A9 ASN 52 HA -0.31 0.03 0.33 -0.75 4.76 4.05 2dl7A9 ASN 52 HB2 -1.39 -0.02 0.02 -0.04 2.88 1.44 2dl7A9 ASN 52 HB3 -0.85 0.13 -0.02 -0.04 2.79 2.02 2dl7A9 ASN 52 HD21 -0.26 -0.02 0.07 -0.04 7.03 6.78 2dl7A9 ASN 52 HD22 -0.12 0.00 0.05 -0.04 7.74 7.62 2dl7A9 GLY 53 H -0.10 -0.10 -0.72 -0.55 8.43 6.97 2dl7A9 GLY 53 HA2 -0.02 -0.06 0.20 -0.51 4.01 3.62 2dl7A9 GLY 53 HA3 -0.05 0.13 0.59 -0.51 4.01 4.18 2dl7A9 ARG 54 H 0.03 -0.07 -0.01 -0.55 8.46 7.86 2dl7A9 ARG 54 HA 0.07 0.13 0.86 -0.75 4.34 4.64 2dl7A9 ARG 54 HB2 0.24 0.10 0.14 -0.04 1.90 2.34 2dl7A9 ARG 54 HB3 0.16 0.02 0.01 -0.04 1.80 1.95 2dl7A9 ARG 54 HG2 0.06 0.06 0.04 -0.04 1.67 1.79 2dl7A9 ARG 54 HG3 0.04 0.08 -0.35 -0.04 1.67 1.40 2dl7A9 ARG 54 HD2 0.11 -0.02 -0.02 -0.04 3.22 3.25 2dl7A9 ARG 54 HD3 0.22 -0.02 0.01 -0.04 3.22 3.38 2dl7A9 ILE 55 H 0.07 0.19 0.14 -0.55 8.25 8.10 2dl7A9 ILE 55 HA 0.11 0.16 0.88 -0.75 4.18 4.58 2dl7A9 ILE 55 HB 0.06 0.01 0.14 -0.04 1.89 2.06 2dl7A9 ILE 55 HG12 0.06 -0.02 -0.09 -0.04 1.49 1.40 2dl7A9 ILE 55 HG13 0.05 -0.09 -0.10 -0.04 1.21 1.03 2dl7A9 ILE 55 HG23 0.08 0.01 -0.11 -0.04 0.93 0.86 2dl7A9 ILE 55 HD13 0.04 0.01 -0.03 -0.04 0.88 0.86 2dl7A9 GLY 56 H 0.16 0.31 0.28 -0.55 8.43 8.64 2dl7A9 GLY 56 HA2 0.11 0.28 0.63 -0.51 4.01 4.52 2dl7A9 GLY 56 HA3 0.14 0.08 0.09 -0.51 4.01 3.81 2dl7A9 VAL 57 H 0.17 0.14 0.23 -0.55 8.24 8.22 2dl7A9 VAL 57 HA 0.27 0.32 1.03 -0.75 4.13 4.99 2dl7A9 VAL 57 HB 0.17 -0.01 -0.02 -0.04 2.12 2.22 2dl7A9 VAL 57 HG13 0.09 0.00 -0.34 -0.04 0.97 0.69 2dl7A9 VAL 57 HG23 0.12 -0.00 -0.17 -0.04 0.95 0.86 2dl7A9 PHE 58 H -0.20 0.52 0.32 -0.55 8.34 8.42 2dl7A9 PHE 58 HA -0.17 0.22 0.90 -0.75 4.62 4.82 2dl7A9 PHE 58 HB2 -0.10 -0.12 0.06 -0.04 3.15 2.96 2dl7A9 PHE 58 HB3 -0.06 0.13 -0.05 -0.04 3.06 3.04 2dl7A9 PHE 58 HD2 0.03 -0.11 -0.19 -0.04 7.28 6.97 2dl7A9 PHE 58 HE2 0.23 -0.05 -0.23 -0.04 7.38 7.29 2dl7A9 PHE 58 HZ 0.17 0.01 -0.39 -0.04 7.32 7.07 2dl7A9 PRO 59 HA -2.47 0.18 0.31 -0.51 4.44 1.95 2dl7A9 PRO 59 HB2 -0.37 0.07 0.08 -0.04 2.28 2.01 2dl7A9 PRO 59 HB3 -0.57 0.07 0.09 -0.04 2.02 1.57 2dl7A9 PRO 59 HG2 -0.01 -0.22 0.05 -0.04 2.03 1.81 2dl7A9 PRO 59 HG3 0.16 0.11 0.07 -0.04 2.03 2.33 2dl7A9 PRO 59 HD2 -0.03 0.09 0.23 -0.04 3.68 3.93 2dl7A9 PRO 59 HD3 0.14 0.19 0.19 -0.04 3.65 4.12 2dl7A9 SER 60 H -0.22 -0.08 -0.81 -0.55 8.46 6.80 2dl7A9 SER 60 HA 0.01 -0.07 0.18 -0.75 4.49 3.85 2dl7A9 SER 60 HB2 -1.22 0.43 -0.00 -0.04 3.95 3.12 2dl7A9 SER 60 HB3 -1.87 -0.04 0.11 -0.04 3.93 2.08 2dl7A9 VAL 61 H -0.10 -0.24 -0.38 -0.55 8.24 6.96 2dl7A9 VAL 61 HA -0.10 0.29 0.92 -0.75 4.13 4.48 2dl7A9 VAL 61 HB -0.06 -0.02 0.03 -0.04 2.12 2.03 2dl7A9 VAL 61 HG13 -0.20 0.07 -0.13 -0.04 0.97 0.67 2dl7A9 VAL 61 HG23 -0.09 -0.07 -0.08 -0.04 0.95 0.67 2dl7A9 LEU 62 H 0.06 -0.11 0.03 -0.55 8.37 7.81 2dl7A9 LEU 62 HA 0.19 0.23 0.61 -0.75 4.35 4.62 2dl7A9 LEU 62 HB2 0.28 -0.04 0.07 -0.04 1.64 1.90 2dl7A9 LEU 62 HB3 0.30 0.01 0.16 -0.04 1.64 2.07 2dl7A9 LEU 62 HG 0.10 -0.06 -0.03 -0.04 1.64 1.61 2dl7A9 LEU 62 HD13 0.24 0.02 -0.03 -0.04 0.93 1.12 2dl7A9 LEU 62 HD23 0.03 0.03 -0.05 -0.04 0.89 0.86 2dl7A9 VAL 63 H 0.06 0.17 -0.83 -0.55 8.24 7.10 2dl7A9 VAL 63 HA -0.00 0.11 0.93 -0.75 4.13 4.41 2dl7A9 VAL 63 HB -0.03 -0.01 -0.39 -0.04 2.12 1.65 2dl7A9 VAL 63 HG13 -0.17 -0.04 -0.42 -0.04 0.97 0.30 2dl7A9 VAL 63 HG23 0.18 -0.00 -0.30 -0.04 0.95 0.79 2dl7A9 GLU 64 H -0.01 0.70 0.25 -0.55 8.60 9.00 2dl7A9 GLU 64 HA 0.05 0.19 0.97 -0.75 4.29 4.74 2dl7A9 GLU 64 HB2 0.01 0.01 -0.04 -0.04 2.09 2.04 2dl7A9 GLU 64 HB3 -0.01 0.00 0.11 -0.04 1.99 2.05 2dl7A9 GLU 64 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.25 2dl7A9 GLU 64 HG3 0.02 0.28 -0.25 -0.04 2.34 2.35 2dl7A9 GLU 65 H 0.07 0.15 0.13 -0.55 8.60 8.40 2dl7A9 GLU 65 HA 0.08 0.08 0.51 -0.75 4.29 4.20 2dl7A9 GLU 65 HB2 0.06 -0.02 0.11 -0.04 2.09 2.20 2dl7A9 GLU 65 HB3 0.05 0.08 -0.01 -0.04 1.99 2.08 2dl7A9 GLU 65 HG2 0.09 0.03 0.04 -0.04 2.34 2.45 2dl7A9 GLU 65 HG3 0.13 -0.03 0.03 -0.04 2.34 2.43 2dl7A9 LEU 66 H 0.06 0.28 0.28 -0.55 8.37 8.44 2dl7A9 LEU 66 HA 0.01 0.14 0.74 -0.75 4.35 4.49 2dl7A9 LEU 66 HB2 0.05 -0.02 0.10 -0.04 1.64 1.73 2dl7A9 LEU 66 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.58 2dl7A9 LEU 66 HG 0.03 -0.04 -0.12 -0.04 1.64 1.47 2dl7A9 LEU 66 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.71 2dl7A9 LEU 66 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.80 2dl7A9 SER 67 H 0.00 0.24 0.18 -0.55 8.46 8.34 2dl7A9 SER 67 HA 0.01 0.13 0.90 -0.75 4.49 4.77 2dl7A9 SER 67 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 2dl7A9 SER 67 HB3 0.01 -0.00 -0.17 -0.04 3.93 3.73 2dl7A9 SER 68 H -0.00 0.09 0.14 -0.55 8.46 8.14 2dl7A9 SER 68 HA -0.01 0.19 0.73 -0.75 4.49 4.64 2dl7A9 SER 68 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 2dl7A9 SER 68 HB3 -0.01 0.00 0.04 -0.04 3.93 3.91 2dl7A9 GLY 69 H -0.01 0.13 0.16 -0.55 8.43 8.17 2dl7A9 GLY 69 HA2 -0.00 -0.02 0.28 -0.51 4.01 3.75 2dl7A9 GLY 69 HA3 -0.00 0.27 0.90 -0.51 4.01 4.66 2dl7A9 PRO 70 HA -0.01 0.01 0.46 -0.51 4.44 4.40 2dl7A9 PRO 70 HB2 -0.00 0.07 -0.02 -0.04 2.28 2.29 2dl7A9 PRO 70 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 2dl7A9 PRO 70 HG2 -0.00 0.06 0.11 -0.04 2.03 2.16 2dl7A9 PRO 70 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2dl7A9 PRO 70 HD2 -0.00 0.17 0.20 -0.04 3.68 4.01 2dl7A9 PRO 70 HD3 -0.00 0.08 0.17 -0.04 3.65 3.86 2dl7A9 SER 71 H -0.01 0.10 0.23 -0.55 8.46 8.24 2dl7A9 SER 71 HA -0.01 0.07 0.36 -0.75 4.49 4.16 2dl7A9 SER 71 HB2 -0.01 0.02 0.14 -0.04 3.95 4.06 2dl7A9 SER 71 HB3 -0.01 -0.04 0.15 -0.04 3.93 3.99 2dl7A9 SER 72 H -0.01 0.26 0.11 -0.55 8.46 8.27 2dl7A9 SER 72 HA -0.00 -0.03 0.51 -0.75 4.49 4.21 2dl7A9 SER 72 HB2 -0.00 0.11 -0.30 -0.04 3.95 3.72 2dl7A9 SER 72 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 2dl7A9 GLY 73 H -0.01 0.08 0.01 -0.55 8.43 7.98 2dl7A9 GLY 73 HA2 -0.01 0.04 0.20 -0.51 4.01 3.73 2dl7A9 GLY 73 HA3 -0.00 0.11 0.21 -0.51 4.01 3.82