============================================================================= 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 4.123 -7.167 4.165 -99.200 -91.000 TYR 15 0.840 8.128 10.196 -4.262 -99.200 -91.000 TYR 17 0.840 -2.396 9.616 -0.765 -99.200 -91.000 PHE 27 1.000 0.823 5.698 2.598 -99.200 -91.000 PHE 46 1.000 -7.635 4.921 -5.711 -99.200 -91.000 TRP 47 1.040 -2.990 -2.611 -5.019 -99.200 -91.000 TRP6 47 1.020 -0.682 -2.814 -5.466 -99.200 -91.000 PHE 51 1.000 1.860 3.561 8.661 -99.200 -91.000 PHE 58 1.000 -2.172 1.115 -0.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl7A7 GLY 1 HA2 0.00 -0.10 0.19 -0.51 4.01 3.59 2dl7A7 GLY 1 HA3 0.00 -0.00 0.08 -0.51 4.01 3.58 2dl7A7 SER 2 H 0.00 0.07 0.05 -0.55 8.46 8.03 2dl7A7 SER 2 HA 0.01 0.04 0.42 -0.75 4.49 4.20 2dl7A7 SER 2 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 2dl7A7 SER 2 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 2dl7A7 SER 3 H 0.00 0.22 0.12 -0.55 8.46 8.26 2dl7A7 SER 3 HA 0.00 0.05 0.67 -0.75 4.49 4.45 2dl7A7 SER 3 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 2dl7A7 SER 3 HB3 0.00 -0.05 -0.00 -0.04 3.93 3.84 2dl7A7 GLY 4 H 0.00 0.17 0.11 -0.55 8.43 8.16 2dl7A7 GLY 4 HA2 -0.00 0.01 0.31 -0.51 4.01 3.83 2dl7A7 GLY 4 HA3 -0.00 0.20 0.96 -0.51 4.01 4.66 2dl7A7 SER 5 H -0.00 0.21 0.18 -0.55 8.46 8.29 2dl7A7 SER 5 HA -0.00 0.18 0.98 -0.75 4.49 4.89 2dl7A7 SER 5 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.87 2dl7A7 SER 5 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.97 2dl7A7 SER 6 H -0.00 0.26 0.18 -0.55 8.46 8.35 2dl7A7 SER 6 HA -0.01 0.18 0.76 -0.75 4.49 4.66 2dl7A7 SER 6 HB2 0.00 0.00 -0.08 -0.04 3.95 3.84 2dl7A7 SER 6 HB3 -0.00 -0.09 0.02 -0.04 3.93 3.82 2dl7A7 GLY 7 H -0.03 0.16 0.04 -0.55 8.43 8.05 2dl7A7 GLY 7 HA2 -0.01 0.17 0.67 -0.51 4.01 4.33 2dl7A7 GLY 7 HA3 -0.03 0.03 0.34 -0.51 4.01 3.84 2dl7A7 VAL 8 H -0.00 0.05 0.02 -0.55 8.24 7.76 2dl7A7 VAL 8 HA -0.14 0.10 0.44 -0.75 4.13 3.78 2dl7A7 VAL 8 HB -0.15 0.04 0.01 -0.04 2.12 1.98 2dl7A7 VAL 8 HG13 -0.02 0.00 0.04 -0.04 0.97 0.96 2dl7A7 VAL 8 HG23 0.18 -0.00 -0.03 -0.04 0.95 1.06 2dl7A7 CYS 9 H -0.38 0.26 0.26 -0.55 8.50 8.09 2dl7A7 CYS 9 HA -0.02 0.16 0.88 -0.75 4.58 4.85 2dl7A7 CYS 9 HB2 -0.27 -0.02 0.06 -0.04 2.97 2.70 2dl7A7 CYS 9 HB3 -0.21 0.00 -0.00 -0.04 2.97 2.72 2dl7A7 PHE 10 H 0.17 0.24 0.24 -0.55 8.34 8.44 2dl7A7 PHE 10 HA -0.01 0.28 1.13 -0.75 4.62 5.26 2dl7A7 PHE 10 HB2 -0.01 -0.02 0.01 -0.04 3.15 3.08 2dl7A7 PHE 10 HB3 -0.02 -0.01 0.08 -0.04 3.06 3.08 2dl7A7 PHE 10 HD2 -0.01 0.01 -0.28 -0.04 7.28 6.96 2dl7A7 PHE 10 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.21 2dl7A7 PHE 10 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 2dl7A7 VAL 11 H 0.13 0.39 0.34 -0.55 8.24 8.55 2dl7A7 VAL 11 HA 0.08 0.29 0.82 -0.75 4.13 4.57 2dl7A7 VAL 11 HB 0.11 -0.06 -0.26 -0.04 2.12 1.86 2dl7A7 VAL 11 HG13 0.30 -0.01 -0.39 -0.04 0.97 0.83 2dl7A7 VAL 11 HG23 0.06 -0.00 -0.18 -0.04 0.95 0.78 2dl7A7 LYS 12 H -0.01 0.69 0.31 -0.55 8.42 8.86 2dl7A7 LYS 12 HA -0.11 0.36 0.88 -0.75 4.32 4.70 2dl7A7 LYS 12 HB2 -0.03 0.00 -0.07 -0.04 1.87 1.73 2dl7A7 LYS 12 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.77 2dl7A7 LYS 12 HG2 -0.09 -0.00 -0.39 -0.04 1.46 0.94 2dl7A7 LYS 12 HG3 -0.06 0.03 -0.30 -0.04 1.46 1.10 2dl7A7 LYS 12 HD2 -0.05 0.05 -0.11 -0.04 1.69 1.54 2dl7A7 LYS 12 HD3 -0.04 -0.01 -0.10 -0.04 1.68 1.49 2dl7A7 LYS 12 HE2 -0.10 0.01 -0.31 -0.04 2.99 2.55 2dl7A7 LYS 12 HE3 -0.07 0.04 -0.10 -0.04 2.99 2.81 2dl7A7 ALA 13 H -0.25 0.65 0.25 -0.55 8.40 8.49 2dl7A7 ALA 13 HA -0.17 0.06 0.47 -0.75 4.34 3.95 2dl7A7 ALA 13 HB3 -0.31 -0.01 0.09 -0.04 1.41 1.13 2dl7A7 LEU 14 H -0.09 0.39 0.54 -0.55 8.37 8.67 2dl7A7 LEU 14 HA -0.29 -0.02 0.31 -0.75 4.35 3.60 2dl7A7 LEU 14 HB2 -0.16 0.08 0.06 -0.04 1.64 1.58 2dl7A7 LEU 14 HB3 -0.80 -0.04 0.02 -0.04 1.64 0.77 2dl7A7 LEU 14 HG -0.09 0.03 -0.05 -0.04 1.64 1.49 2dl7A7 LEU 14 HD13 0.04 0.01 -0.21 -0.04 0.93 0.73 2dl7A7 LEU 14 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.68 2dl7A7 TYR 15 H 0.07 0.31 -0.21 -0.55 8.29 7.91 2dl7A7 TYR 15 HA 0.04 0.09 0.80 -0.75 4.56 4.74 2dl7A7 TYR 15 HB2 0.05 -0.02 -0.02 -0.04 3.06 3.03 2dl7A7 TYR 15 HB3 0.04 0.01 0.04 -0.04 2.98 3.02 2dl7A7 TYR 15 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 2dl7A7 TYR 15 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 2dl7A7 ASP 16 H 0.15 0.07 0.04 -0.55 8.40 8.11 2dl7A7 ASP 16 HA 0.18 0.31 0.25 -0.75 4.63 4.62 2dl7A7 ASP 16 HB2 0.05 0.08 -0.05 -0.04 2.71 2.75 2dl7A7 ASP 16 HB3 0.08 -0.17 0.06 -0.04 2.70 2.62 2dl7A7 TYR 17 H 0.05 0.47 0.35 -0.55 8.29 8.61 2dl7A7 TYR 17 HA -0.05 0.15 0.96 -0.75 4.56 4.87 2dl7A7 TYR 17 HB2 0.05 0.06 0.05 -0.04 3.06 3.18 2dl7A7 TYR 17 HB3 -0.83 -0.03 0.23 -0.04 2.98 2.31 2dl7A7 TYR 17 HD2 -0.19 0.12 0.09 -0.04 7.15 7.13 2dl7A7 TYR 17 HE2 0.03 0.02 0.06 -0.04 6.85 6.91 2dl7A7 GLU 18 H -0.28 0.19 0.06 -0.55 8.60 8.02 2dl7A7 GLU 18 HA -0.31 0.15 0.81 -0.75 4.29 4.19 2dl7A7 GLU 18 HB2 -0.15 0.07 -0.03 -0.04 2.09 1.93 2dl7A7 GLU 18 HB3 -0.12 0.00 -0.05 -0.04 1.99 1.78 2dl7A7 GLU 18 HG2 -0.14 -0.05 0.14 -0.04 2.34 2.25 2dl7A7 GLU 18 HG3 -0.15 0.00 0.09 -0.04 2.34 2.24 2dl7A7 GLY 19 H -0.47 0.21 -0.13 -0.55 8.43 7.50 2dl7A7 GLY 19 HA2 -0.49 -0.07 0.33 -0.51 4.01 3.26 2dl7A7 GLY 19 HA3 -0.23 0.08 0.08 -0.51 4.01 3.42 2dl7A7 GLN 20 H -0.11 0.07 0.20 -0.55 8.47 8.08 2dl7A7 GLN 20 HA -0.07 0.10 0.38 -0.75 4.36 4.02 2dl7A7 GLN 20 HB2 0.00 -0.10 0.15 -0.04 2.15 2.16 2dl7A7 GLN 20 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 2dl7A7 GLN 20 HG2 -0.01 -0.00 0.14 -0.04 2.40 2.49 2dl7A7 GLN 20 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 2dl7A7 GLN 20 HE21 -0.09 0.17 0.04 -0.04 6.97 7.04 2dl7A7 GLN 20 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.59 2dl7A7 THR 21 H -0.02 -0.00 -0.13 -0.55 8.28 7.58 2dl7A7 THR 21 HA -0.02 0.30 0.86 -0.75 4.39 4.78 2dl7A7 THR 21 HB 0.00 -0.08 0.14 -0.04 4.32 4.34 2dl7A7 THR 21 HG23 -0.00 0.01 -0.17 -0.04 1.22 1.02 2dl7A7 ASP 22 H 0.00 0.15 0.12 -0.55 8.40 8.13 2dl7A7 ASP 22 HA 0.01 0.14 0.34 -0.75 4.63 4.36 2dl7A7 ASP 22 HB2 0.01 -0.08 0.15 -0.04 2.71 2.75 2dl7A7 ASP 22 HB3 0.02 0.08 0.01 -0.04 2.70 2.77 2dl7A7 ASP 23 H 0.02 -0.03 -0.17 -0.55 8.40 7.67 2dl7A7 ASP 23 HA 0.05 0.09 0.38 -0.75 4.63 4.39 2dl7A7 ASP 23 HB2 0.02 -0.10 0.03 -0.04 2.71 2.62 2dl7A7 ASP 23 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 2dl7A7 GLU 24 H 0.05 0.03 -0.52 -0.55 8.60 7.62 2dl7A7 GLU 24 HA 0.18 0.01 0.58 -0.75 4.29 4.30 2dl7A7 GLU 24 HB2 0.01 0.13 0.03 -0.04 2.09 2.22 2dl7A7 GLU 24 HB3 0.12 -0.04 0.21 -0.04 1.99 2.24 2dl7A7 GLU 24 HG2 0.22 0.10 0.04 -0.04 2.34 2.65 2dl7A7 GLU 24 HG3 0.08 -0.09 0.01 -0.04 2.34 2.31 2dl7A7 LEU 25 H 0.20 0.25 0.20 -0.55 8.37 8.47 2dl7A7 LEU 25 HA 0.07 0.25 0.89 -0.75 4.35 4.80 2dl7A7 LEU 25 HB2 0.33 -0.07 -0.32 -0.04 1.64 1.54 2dl7A7 LEU 25 HB3 0.30 -0.07 -0.13 -0.04 1.64 1.70 2dl7A7 LEU 25 HG 0.21 0.01 -0.16 -0.04 1.64 1.66 2dl7A7 LEU 25 HD13 0.22 0.04 -0.08 -0.04 0.93 1.06 2dl7A7 LEU 25 HD23 0.27 -0.01 -0.16 -0.04 0.89 0.94 2dl7A7 SER 26 H -0.06 0.25 0.08 -0.55 8.46 8.18 2dl7A7 SER 26 HA -0.54 0.32 1.07 -0.75 4.49 4.59 2dl7A7 SER 26 HB2 -0.17 0.06 0.08 -0.04 3.95 3.88 2dl7A7 SER 26 HB3 -0.19 -0.07 0.01 -0.04 3.93 3.65 2dl7A7 PHE 27 H -0.90 0.29 0.27 -0.55 8.34 7.45 2dl7A7 PHE 27 HA -0.28 0.21 0.87 -0.75 4.62 4.67 2dl7A7 PHE 27 HB2 -0.46 0.04 -0.02 -0.04 3.15 2.66 2dl7A7 PHE 27 HB3 -1.14 0.02 -0.10 -0.04 3.06 1.81 2dl7A7 PHE 27 HD2 -0.24 0.06 -0.17 -0.04 7.28 6.89 2dl7A7 PHE 27 HE2 -0.13 0.02 -0.11 -0.04 7.38 7.12 2dl7A7 PHE 27 HZ -0.06 -0.12 -0.05 -0.04 7.32 7.05 2dl7A7 PRO 28 HA 0.06 0.07 0.38 -0.51 4.44 4.45 2dl7A7 PRO 28 HB2 0.06 0.07 -0.02 -0.04 2.28 2.35 2dl7A7 PRO 28 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 2dl7A7 PRO 28 HG2 0.10 0.04 -0.20 -0.04 2.03 1.93 2dl7A7 PRO 28 HG3 0.15 0.07 -0.01 -0.04 2.03 2.21 2dl7A7 PRO 28 HD2 -0.04 0.06 0.15 -0.04 3.68 3.81 2dl7A7 PRO 28 HD3 0.13 0.20 0.12 -0.04 3.65 4.06 2dl7A7 GLU 29 H 0.05 0.13 0.09 -0.55 8.60 8.33 2dl7A7 GLU 29 HA 0.04 0.11 0.40 -0.75 4.29 4.08 2dl7A7 GLU 29 HB2 0.05 -0.12 0.17 -0.04 2.09 2.16 2dl7A7 GLU 29 HB3 0.02 0.00 0.22 -0.04 1.99 2.19 2dl7A7 GLU 29 HG2 -0.04 0.02 -0.10 -0.04 2.34 2.17 2dl7A7 GLU 29 HG3 -0.05 0.20 0.03 -0.04 2.34 2.47 2dl7A7 GLY 30 H -0.03 0.45 0.23 -0.55 8.43 8.53 2dl7A7 GLY 30 HA2 -0.07 -0.00 0.16 -0.51 4.01 3.59 2dl7A7 GLY 30 HA3 -0.03 0.17 0.82 -0.51 4.01 4.46 2dl7A7 ALA 31 H -0.11 0.13 0.15 -0.55 8.40 8.02 2dl7A7 ALA 31 HA 0.05 0.19 0.85 -0.75 4.34 4.68 2dl7A7 ALA 31 HB3 -0.22 0.05 -0.04 -0.04 1.41 1.15 2dl7A7 ILE 32 H 0.11 0.17 0.15 -0.55 8.25 8.13 2dl7A7 ILE 32 HA -0.03 0.27 0.81 -0.75 4.18 4.48 2dl7A7 ILE 32 HB 0.07 -0.02 0.12 -0.04 1.89 2.02 2dl7A7 ILE 32 HG12 0.01 0.02 0.01 -0.04 1.49 1.49 2dl7A7 ILE 32 HG13 -0.03 0.02 -0.04 -0.04 1.21 1.12 2dl7A7 ILE 32 HG23 0.04 0.01 -0.12 -0.04 0.93 0.81 2dl7A7 ILE 32 HD13 -0.03 0.01 -0.27 -0.04 0.88 0.55 2dl7A7 ILE 33 H -0.03 0.57 0.36 -0.55 8.25 8.61 2dl7A7 ILE 33 HA 0.10 0.21 0.89 -0.75 4.18 4.62 2dl7A7 ILE 33 HB -0.31 -0.04 -0.02 -0.04 1.89 1.49 2dl7A7 ILE 33 HG12 -0.40 0.04 -0.25 -0.04 1.49 0.83 2dl7A7 ILE 33 HG13 -0.50 -0.03 -0.52 -0.04 1.21 0.12 2dl7A7 ILE 33 HG23 -0.15 -0.01 -0.29 -0.04 0.93 0.44 2dl7A7 ILE 33 HD13 -1.53 -0.01 -0.18 -0.04 0.88 -0.89 2dl7A7 ARG 34 H 0.11 0.28 0.12 -0.55 8.46 8.42 2dl7A7 ARG 34 HA -0.45 0.15 0.83 -0.75 4.34 4.12 2dl7A7 ARG 34 HB2 0.22 0.01 0.09 -0.04 1.90 2.18 2dl7A7 ARG 34 HB3 0.04 -0.09 0.28 -0.04 1.80 1.99 2dl7A7 ARG 34 HG2 -0.20 0.08 -0.25 -0.04 1.67 1.27 2dl7A7 ARG 34 HG3 -0.58 0.01 0.01 -0.04 1.67 1.07 2dl7A7 ARG 34 HD2 0.12 -0.01 0.00 -0.04 3.22 3.29 2dl7A7 ARG 34 HD3 0.05 -0.04 0.04 -0.04 3.22 3.23 2dl7A7 ILE 35 H -0.39 0.62 0.43 -0.55 8.25 8.36 2dl7A7 ILE 35 HA -0.00 0.00 0.37 -0.75 4.18 3.80 2dl7A7 ILE 35 HB -0.35 0.01 0.19 -0.04 1.89 1.69 2dl7A7 ILE 35 HG12 -0.17 0.10 -0.27 -0.04 1.49 1.10 2dl7A7 ILE 35 HG13 -0.43 -0.01 -0.20 -0.04 1.21 0.54 2dl7A7 ILE 35 HG23 -0.56 -0.01 -0.25 -0.04 0.93 0.07 2dl7A7 ILE 35 HD13 0.24 -0.02 -0.22 -0.04 0.88 0.84 2dl7A7 LEU 36 H -0.03 0.63 0.48 -0.55 8.37 8.90 2dl7A7 LEU 36 HA -0.09 0.16 0.95 -0.75 4.35 4.62 2dl7A7 LEU 36 HB2 0.02 0.05 0.11 -0.04 1.64 1.79 2dl7A7 LEU 36 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 2dl7A7 LEU 36 HG 0.01 0.17 0.02 -0.04 1.64 1.80 2dl7A7 LEU 36 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.81 2dl7A7 LEU 36 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 2dl7A7 ASN 37 H -0.05 0.24 0.28 -0.55 8.53 8.45 2dl7A7 ASN 37 HA -0.09 0.16 0.94 -0.75 4.76 5.02 2dl7A7 ASN 37 HB2 0.01 -0.02 0.14 -0.04 2.88 2.96 2dl7A7 ASN 37 HB3 0.00 0.00 0.02 -0.04 2.79 2.78 2dl7A7 ASN 37 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.94 2dl7A7 ASN 37 HD22 0.00 0.03 -0.05 -0.04 7.74 7.68 2dl7A7 LYS 38 H -0.15 0.21 0.08 -0.55 8.42 8.01 2dl7A7 LYS 38 HA 0.03 0.27 0.84 -0.75 4.32 4.71 2dl7A7 LYS 38 HB2 -0.51 0.07 0.17 -0.04 1.87 1.55 2dl7A7 LYS 38 HB3 -1.58 -0.01 -0.08 -0.04 1.79 0.08 2dl7A7 LYS 38 HG2 -0.43 -0.02 -0.15 -0.04 1.46 0.82 2dl7A7 LYS 38 HG3 -0.24 0.02 -0.14 -0.04 1.46 1.07 2dl7A7 LYS 38 HD2 -0.81 -0.02 -0.07 -0.04 1.69 0.75 2dl7A7 LYS 38 HD3 -0.31 0.05 -0.06 -0.04 1.68 1.31 2dl7A7 LYS 38 HE2 -0.09 -0.01 -0.01 -0.04 2.99 2.84 2dl7A7 LYS 38 HE3 -0.42 0.01 0.01 -0.04 2.99 2.55 2dl7A7 GLU 39 H -0.01 0.06 -0.03 -0.55 8.60 8.07 2dl7A7 GLU 39 HA 0.03 0.16 0.49 -0.75 4.29 4.22 2dl7A7 GLU 39 HB2 0.01 0.03 0.17 -0.04 2.09 2.27 2dl7A7 GLU 39 HB3 -0.01 -0.00 0.11 -0.04 1.99 2.05 2dl7A7 GLU 39 HG2 0.01 -0.08 0.04 -0.04 2.34 2.26 2dl7A7 GLU 39 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 2dl7A7 ASN 40 H 0.17 0.64 -0.65 -0.55 8.53 8.14 2dl7A7 ASN 40 HA 0.07 0.12 0.89 -0.75 4.76 5.08 2dl7A7 ASN 40 HB2 0.12 0.02 -0.20 -0.04 2.88 2.78 2dl7A7 ASN 40 HB3 0.16 0.04 -0.03 -0.04 2.79 2.92 2dl7A7 ASN 40 HD21 0.07 -0.00 -0.01 -0.04 7.03 7.05 2dl7A7 ASN 40 HD22 0.05 -0.08 -0.04 -0.04 7.74 7.63 2dl7A7 GLN 41 H 0.05 0.15 -0.00 -0.55 8.47 8.12 2dl7A7 GLN 41 HA 0.04 0.26 0.83 -0.75 4.36 4.75 2dl7A7 GLN 41 HB2 0.05 0.02 -0.15 -0.04 2.15 2.02 2dl7A7 GLN 41 HB3 0.03 -0.02 0.12 -0.04 2.02 2.11 2dl7A7 GLN 41 HG2 0.02 -0.03 0.11 -0.04 2.40 2.46 2dl7A7 GLN 41 HG3 0.04 0.07 0.06 -0.04 2.39 2.52 2dl7A7 GLN 41 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 2dl7A7 GLN 41 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 2dl7A7 ASP 42 H 0.03 0.19 -0.17 -0.55 8.40 7.91 2dl7A7 ASP 42 HA 0.01 0.27 0.81 -0.75 4.63 4.97 2dl7A7 ASP 42 HB2 0.03 0.01 -0.06 -0.04 2.71 2.64 2dl7A7 ASP 42 HB3 0.02 -0.08 0.09 -0.04 2.70 2.68 2dl7A7 ASP 43 H 0.01 0.20 0.12 -0.55 8.40 8.18 2dl7A7 ASP 43 HA 0.01 0.11 0.33 -0.75 4.63 4.33 2dl7A7 ASP 43 HB2 0.02 -0.01 0.05 -0.04 2.71 2.72 2dl7A7 ASP 43 HB3 0.03 0.04 0.09 -0.04 2.70 2.82 2dl7A7 ASP 44 H 0.05 -0.08 -0.95 -0.55 8.40 6.87 2dl7A7 ASP 44 HA 0.33 0.23 0.80 -0.75 4.63 5.23 2dl7A7 ASP 44 HB2 -0.01 -0.03 -0.04 -0.04 2.71 2.59 2dl7A7 ASP 44 HB3 0.00 -0.00 0.12 -0.04 2.70 2.78 2dl7A7 GLY 45 H 0.06 0.35 -0.39 -0.55 8.43 7.90 2dl7A7 GLY 45 HA2 0.07 -0.02 0.35 -0.51 4.01 3.90 2dl7A7 GLY 45 HA3 -0.07 0.08 0.29 -0.51 4.01 3.80 2dl7A7 PHE 46 H 0.38 0.57 -0.40 -0.55 8.34 8.34 2dl7A7 PHE 46 HA -0.27 0.15 0.55 -0.75 4.62 4.29 2dl7A7 PHE 46 HB2 -0.05 0.01 0.02 -0.04 3.15 3.09 2dl7A7 PHE 46 HB3 -0.09 -0.04 -0.09 -0.04 3.06 2.80 2dl7A7 PHE 46 HD2 -0.04 -0.09 -0.42 -0.04 7.28 6.70 2dl7A7 PHE 46 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.32 2dl7A7 PHE 46 HZ -0.02 0.00 -0.04 -0.04 7.32 7.23 2dl7A7 TRP 47 H -0.49 0.39 0.33 -0.55 7.97 7.65 2dl7A7 TRP 47 HA -0.25 0.34 0.99 -0.75 4.62 4.95 2dl7A7 TRP 47 HB2 -1.04 -0.11 0.10 -0.04 3.23 2.14 2dl7A7 TRP 47 HB3 -0.39 -0.03 -0.03 -0.04 3.23 2.73 2dl7A7 TRP 47 HD1 -0.12 0.14 -0.20 -0.04 7.22 7.01 2dl7A7 TRP 47 HE1 -0.05 0.12 0.07 -0.04 10.20 10.29 2dl7A7 TRP 47 HE3 0.18 -0.10 -0.09 -0.04 7.59 7.53 2dl7A7 TRP 47 HZ2 -0.02 0.03 0.03 -0.04 7.44 7.43 2dl7A7 TRP 47 HZ3 0.05 -0.05 -0.10 -0.04 7.13 6.99 2dl7A7 TRP 47 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.14 2dl7A7 GLU 48 H 0.02 0.35 0.33 -0.55 8.60 8.76 2dl7A7 GLU 48 HA 0.26 0.37 1.16 -0.75 4.29 5.33 2dl7A7 GLU 48 HB2 0.08 0.02 -0.02 -0.04 2.09 2.14 2dl7A7 GLU 48 HB3 0.08 -0.13 0.15 -0.04 1.99 2.04 2dl7A7 GLU 48 HG2 0.14 -0.03 -0.13 -0.04 2.34 2.28 2dl7A7 GLU 48 HG3 0.17 0.14 -0.20 -0.04 2.34 2.40 2dl7A7 GLY 49 H 0.48 0.61 0.36 -0.55 8.43 9.33 2dl7A7 GLY 49 HA2 0.15 0.22 0.81 -0.51 4.01 4.67 2dl7A7 GLY 49 HA3 0.25 -0.04 0.17 -0.51 4.01 3.87 2dl7A7 GLU 50 H 0.10 0.28 0.25 -0.55 8.60 8.68 2dl7A7 GLU 50 HA 0.14 0.39 0.91 -0.75 4.29 4.98 2dl7A7 GLU 50 HB2 0.07 0.02 0.02 -0.04 2.09 2.16 2dl7A7 GLU 50 HB3 0.07 -0.01 0.17 -0.04 1.99 2.18 2dl7A7 GLU 50 HG2 0.06 -0.13 -0.22 -0.04 2.34 2.01 2dl7A7 GLU 50 HG3 0.06 0.03 -0.17 -0.04 2.34 2.23 2dl7A7 PHE 51 H 0.23 0.86 0.41 -0.55 8.34 9.28 2dl7A7 PHE 51 HA 0.05 0.17 1.03 -0.75 4.62 5.12 2dl7A7 PHE 51 HB2 0.06 -0.01 -0.12 -0.04 3.15 3.04 2dl7A7 PHE 51 HB3 0.12 0.07 0.05 -0.04 3.06 3.27 2dl7A7 PHE 51 HD2 0.06 0.15 -0.06 -0.04 7.28 7.39 2dl7A7 PHE 51 HE2 0.05 -0.01 0.03 -0.04 7.38 7.41 2dl7A7 PHE 51 HZ 0.06 -0.00 0.02 -0.04 7.32 7.36 2dl7A7 ASN 52 H -0.63 0.21 0.16 -0.55 8.53 7.72 2dl7A7 ASN 52 HA -0.33 0.03 0.33 -0.75 4.76 4.04 2dl7A7 ASN 52 HB2 -1.19 -0.03 0.03 -0.04 2.88 1.64 2dl7A7 ASN 52 HB3 -0.32 0.13 -0.04 -0.04 2.79 2.51 2dl7A7 ASN 52 HD21 -0.05 0.03 0.05 -0.04 7.03 7.02 2dl7A7 ASN 52 HD22 -0.06 -0.01 0.05 -0.04 7.74 7.68 2dl7A7 GLY 53 H -0.07 -0.07 -0.69 -0.55 8.43 7.06 2dl7A7 GLY 53 HA2 0.00 -0.05 0.20 -0.51 4.01 3.65 2dl7A7 GLY 53 HA3 -0.02 0.10 0.53 -0.51 4.01 4.11 2dl7A7 ARG 54 H 0.07 0.02 0.00 -0.55 8.46 8.00 2dl7A7 ARG 54 HA 0.08 0.11 0.83 -0.75 4.34 4.61 2dl7A7 ARG 54 HB2 0.21 0.10 0.09 -0.04 1.90 2.26 2dl7A7 ARG 54 HB3 0.14 0.02 -0.02 -0.04 1.80 1.89 2dl7A7 ARG 54 HG2 0.06 0.06 0.05 -0.04 1.67 1.80 2dl7A7 ARG 54 HG3 0.07 0.10 -0.35 -0.04 1.67 1.45 2dl7A7 ARG 54 HD2 0.14 -0.02 -0.02 -0.04 3.22 3.27 2dl7A7 ARG 54 HD3 0.09 0.01 0.01 -0.04 3.22 3.28 2dl7A7 ILE 55 H 0.09 0.20 0.13 -0.55 8.25 8.11 2dl7A7 ILE 55 HA 0.14 0.21 0.92 -0.75 4.18 4.70 2dl7A7 ILE 55 HB 0.07 0.01 0.17 -0.04 1.89 2.10 2dl7A7 ILE 55 HG12 0.08 -0.01 -0.12 -0.04 1.49 1.40 2dl7A7 ILE 55 HG13 0.07 -0.07 -0.13 -0.04 1.21 1.04 2dl7A7 ILE 55 HG23 0.09 0.01 -0.16 -0.04 0.93 0.83 2dl7A7 ILE 55 HD13 0.05 0.01 -0.04 -0.04 0.88 0.86 2dl7A7 GLY 56 H 0.22 0.42 0.33 -0.55 8.43 8.86 2dl7A7 GLY 56 HA2 0.15 0.34 0.79 -0.51 4.01 4.79 2dl7A7 GLY 56 HA3 0.20 0.12 0.03 -0.51 4.01 3.84 2dl7A7 VAL 57 H 0.23 0.35 0.26 -0.55 8.24 8.53 2dl7A7 VAL 57 HA 0.28 0.33 1.06 -0.75 4.13 5.04 2dl7A7 VAL 57 HB 0.22 0.01 -0.08 -0.04 2.12 2.22 2dl7A7 VAL 57 HG13 0.11 -0.00 -0.22 -0.04 0.97 0.81 2dl7A7 VAL 57 HG23 0.18 -0.00 -0.10 -0.04 0.95 0.99 2dl7A7 PHE 58 H -0.25 0.70 0.38 -0.55 8.34 8.61 2dl7A7 PHE 58 HA 0.17 0.20 0.91 -0.75 4.62 5.15 2dl7A7 PHE 58 HB2 0.08 -0.18 0.08 -0.04 3.15 3.09 2dl7A7 PHE 58 HB3 0.38 0.12 -0.02 -0.04 3.06 3.50 2dl7A7 PHE 58 HD2 0.17 -0.13 -0.18 -0.04 7.28 7.09 2dl7A7 PHE 58 HE2 0.30 -0.05 -0.17 -0.04 7.38 7.42 2dl7A7 PHE 58 HZ 0.18 0.00 -0.44 -0.04 7.32 7.01 2dl7A7 PRO 59 HA -1.33 0.16 0.37 -0.51 4.44 3.13 2dl7A7 PRO 59 HB2 -0.41 0.05 0.10 -0.04 2.28 1.98 2dl7A7 PRO 59 HB3 -0.53 0.09 0.11 -0.04 2.02 1.66 2dl7A7 PRO 59 HG2 -0.36 -0.21 0.07 -0.04 2.03 1.49 2dl7A7 PRO 59 HG3 -0.59 0.13 0.09 -0.04 2.03 1.61 2dl7A7 PRO 59 HD2 -0.22 0.11 0.25 -0.04 3.68 3.78 2dl7A7 PRO 59 HD3 -0.28 0.20 0.20 -0.04 3.65 3.74 2dl7A7 SER 60 H -0.06 -0.01 -0.75 -0.55 8.46 7.09 2dl7A7 SER 60 HA 0.06 -0.05 0.20 -0.75 4.49 3.95 2dl7A7 SER 60 HB2 -1.10 0.20 0.07 -0.04 3.95 3.09 2dl7A7 SER 60 HB3 -1.56 -0.03 0.11 -0.04 3.93 2.41 2dl7A7 VAL 61 H -0.20 -0.20 -0.64 -0.55 8.24 6.65 2dl7A7 VAL 61 HA -0.16 0.30 0.94 -0.75 4.13 4.46 2dl7A7 VAL 61 HB -0.13 0.01 0.06 -0.04 2.12 2.02 2dl7A7 VAL 61 HG13 -0.27 0.03 -0.09 -0.04 0.97 0.60 2dl7A7 VAL 61 HG23 -0.18 -0.07 -0.08 -0.04 0.95 0.58 2dl7A7 LEU 62 H -0.08 -0.11 0.03 -0.55 8.37 7.66 2dl7A7 LEU 62 HA 0.12 0.23 0.64 -0.75 4.35 4.58 2dl7A7 LEU 62 HB2 0.06 -0.05 0.04 -0.04 1.64 1.64 2dl7A7 LEU 62 HB3 0.18 0.10 0.15 -0.04 1.64 2.03 2dl7A7 LEU 62 HG -0.17 -0.12 -0.01 -0.04 1.64 1.31 2dl7A7 LEU 62 HD13 -0.20 0.03 -0.01 -0.04 0.93 0.70 2dl7A7 LEU 62 HD23 0.00 0.03 -0.05 -0.04 0.89 0.83 2dl7A7 VAL 63 H 0.00 0.01 -0.51 -0.55 8.24 7.19 2dl7A7 VAL 63 HA -0.06 0.16 0.89 -0.75 4.13 4.36 2dl7A7 VAL 63 HB -0.05 -0.04 -0.36 -0.04 2.12 1.63 2dl7A7 VAL 63 HG13 -0.23 -0.01 -0.29 -0.04 0.97 0.40 2dl7A7 VAL 63 HG23 0.19 0.01 -0.28 -0.04 0.95 0.83 2dl7A7 GLU 64 H -0.02 0.43 0.23 -0.55 8.60 8.69 2dl7A7 GLU 64 HA 0.03 0.22 0.96 -0.75 4.29 4.75 2dl7A7 GLU 64 HB2 -0.01 0.06 -0.01 -0.04 2.09 2.09 2dl7A7 GLU 64 HB3 -0.03 0.02 0.13 -0.04 1.99 2.07 2dl7A7 GLU 64 HG2 0.02 0.13 -0.21 -0.04 2.34 2.25 2dl7A7 GLU 64 HG3 -0.00 0.00 -0.07 -0.04 2.34 2.23 2dl7A7 GLU 65 H 0.08 0.20 0.13 -0.55 8.60 8.46 2dl7A7 GLU 65 HA 0.12 0.13 0.66 -0.75 4.29 4.46 2dl7A7 GLU 65 HB2 0.17 -0.00 0.13 -0.04 2.09 2.35 2dl7A7 GLU 65 HB3 0.09 -0.00 0.08 -0.04 1.99 2.12 2dl7A7 GLU 65 HG2 0.13 -0.01 0.01 -0.04 2.34 2.42 2dl7A7 GLU 65 HG3 0.08 0.12 -0.01 -0.04 2.34 2.49 2dl7A7 LEU 66 H 0.08 0.32 0.30 -0.55 8.37 8.53 2dl7A7 LEU 66 HA 0.03 0.09 0.62 -0.75 4.35 4.33 2dl7A7 LEU 66 HB2 0.06 -0.03 0.05 -0.04 1.64 1.68 2dl7A7 LEU 66 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 2dl7A7 LEU 66 HG 0.04 0.04 -0.04 -0.04 1.64 1.64 2dl7A7 LEU 66 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.72 2dl7A7 LEU 66 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 2dl7A7 SER 67 H 0.02 0.15 0.17 -0.55 8.46 8.26 2dl7A7 SER 67 HA 0.03 0.16 0.94 -0.75 4.49 4.87 2dl7A7 SER 67 HB2 0.02 0.03 -0.03 -0.04 3.95 3.92 2dl7A7 SER 67 HB3 0.01 -0.05 0.06 -0.04 3.93 3.92 2dl7A7 SER 68 H 0.02 0.16 0.13 -0.55 8.46 8.22 2dl7A7 SER 68 HA 0.00 0.19 0.87 -0.75 4.49 4.80 2dl7A7 SER 68 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 2dl7A7 SER 68 HB3 0.01 0.03 -0.02 -0.04 3.93 3.92 2dl7A7 GLY 69 H -0.00 0.07 0.13 -0.55 8.43 8.08 2dl7A7 GLY 69 HA2 0.00 0.00 0.31 -0.51 4.01 3.82 2dl7A7 GLY 69 HA3 0.00 0.16 0.47 -0.51 4.01 4.13 2dl7A7 PRO 70 HA 0.00 0.00 0.38 -0.51 4.44 4.32 2dl7A7 PRO 70 HB2 0.00 0.09 0.08 -0.04 2.28 2.40 2dl7A7 PRO 70 HB3 0.00 -0.01 0.08 -0.04 2.02 2.06 2dl7A7 PRO 70 HG2 0.00 0.07 0.10 -0.04 2.03 2.17 2dl7A7 PRO 70 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2dl7A7 PRO 70 HD2 0.00 0.15 0.18 -0.04 3.68 3.97 2dl7A7 PRO 70 HD3 0.00 0.07 0.16 -0.04 3.65 3.84 2dl7A7 SER 71 H 0.00 0.29 0.21 -0.55 8.46 8.42 2dl7A7 SER 71 HA 0.01 0.13 0.37 -0.75 4.49 4.24 2dl7A7 SER 71 HB2 0.00 -0.10 0.11 -0.04 3.95 3.93 2dl7A7 SER 71 HB3 0.01 -0.03 -0.04 -0.04 3.93 3.83 2dl7A7 SER 72 H 0.00 0.04 -0.00 -0.55 8.46 7.96 2dl7A7 SER 72 HA 0.00 0.00 0.34 -0.75 4.49 4.08 2dl7A7 SER 72 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 2dl7A7 SER 72 HB3 0.00 0.01 0.14 -0.04 3.93 4.03 2dl7A7 GLY 73 H 0.00 0.17 0.24 -0.55 8.43 8.30 2dl7A7 GLY 73 HA2 0.00 0.20 0.68 -0.51 4.01 4.38 2dl7A7 GLY 73 HA3 0.00 0.11 0.15 -0.51 4.01 3.77