============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 7 1.000 36.121 43.941 32.835 -99.200 -91.000 TYR 13 0.840 38.385 30.092 34.392 -99.200 -91.000 PHE 21 1.000 44.774 25.243 28.776 -99.200 -91.000 HIS 24 0.900 49.134 21.212 25.325 -99.200 -91.000 TYR 28 0.840 43.983 32.865 25.316 -99.200 -91.000 PHE 31 1.000 38.680 29.406 27.385 -99.200 -91.000 HIS 36 0.900 34.382 34.143 20.737 -99.200 -91.000 TYR 38 0.840 25.838 33.038 25.641 -99.200 -91.000 HIS 44 0.900 24.765 39.062 12.391 -99.200 -91.000 PHE 50 1.000 21.364 36.348 29.810 -99.200 -91.000 PHE 59 1.000 30.452 21.824 32.892 -99.200 -91.000 PHE 66 1.000 39.765 25.073 29.652 -99.200 -91.000 PHE 76 1.000 33.330 27.159 31.862 -99.200 -91.000 PHE 79 1.000 33.631 32.643 34.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pd7A6 GLU 1 HA 0.02 -0.11 0.23 -0.75 4.29 3.67 1pd7A6 GLU 1 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1pd7A6 GLU 1 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 1pd7A6 GLU 1 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 1pd7A6 GLU 1 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 1pd7A6 SER 2 H 0.03 0.04 0.07 -0.55 8.46 8.05 1pd7A6 SER 2 HA 0.03 0.04 0.22 -0.75 4.49 4.01 1pd7A6 SER 2 HB2 0.07 -0.13 -0.01 -0.04 3.95 3.83 1pd7A6 SER 2 HB3 0.04 0.04 0.09 -0.04 3.93 4.06 1pd7A6 ASP 3 H 0.04 0.01 0.17 -0.55 8.40 8.07 1pd7A6 ASP 3 HA 0.02 0.26 0.71 -0.75 4.63 4.87 1pd7A6 ASP 3 HB2 0.02 0.12 0.14 -0.04 2.71 2.95 1pd7A6 ASP 3 HB3 0.03 -0.19 0.23 -0.04 2.70 2.73 1pd7A6 SER 4 H 0.06 0.08 0.17 -0.55 8.46 8.23 1pd7A6 SER 4 HA 0.14 -0.01 0.31 -0.75 4.49 4.17 1pd7A6 SER 4 HB2 0.07 0.32 -0.09 -0.04 3.95 4.20 1pd7A6 SER 4 HB3 0.24 -0.07 0.14 -0.04 3.93 4.20 1pd7A6 VAL 5 H 0.05 0.11 -0.08 -0.55 8.24 7.77 1pd7A6 VAL 5 HA 0.04 0.16 0.38 -0.75 4.13 3.96 1pd7A6 VAL 5 HB 0.03 -0.06 0.13 -0.04 2.12 2.18 1pd7A6 VAL 5 HG13 0.02 0.03 -0.06 -0.04 0.97 0.92 1pd7A6 VAL 5 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 1pd7A6 GLU 6 H 0.06 0.13 -0.04 -0.55 8.60 8.20 1pd7A6 GLU 6 HA 0.05 0.14 0.42 -0.75 4.29 4.14 1pd7A6 GLU 6 HB2 0.02 0.12 0.06 -0.04 2.09 2.25 1pd7A6 GLU 6 HB3 0.02 0.02 0.09 -0.04 1.99 2.09 1pd7A6 GLU 6 HG2 0.06 -0.23 0.02 -0.04 2.34 2.16 1pd7A6 GLU 6 HG3 0.03 0.09 -0.18 -0.04 2.34 2.23 1pd7A6 PHE 7 H 0.22 0.05 -0.42 -0.55 8.34 7.63 1pd7A6 PHE 7 HA 0.06 0.11 0.48 -0.75 4.62 4.51 1pd7A6 PHE 7 HB2 0.03 -0.08 0.09 -0.04 3.15 3.14 1pd7A6 PHE 7 HB3 0.03 0.23 0.14 -0.04 3.06 3.42 1pd7A6 PHE 7 HD2 0.04 -0.05 0.07 -0.04 7.28 7.29 1pd7A6 PHE 7 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 1pd7A6 PHE 7 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 1pd7A6 ASN 8 H 0.15 0.36 -0.25 -0.55 8.53 8.24 1pd7A6 ASN 8 HA 0.01 0.00 0.31 -0.75 4.76 4.32 1pd7A6 ASN 8 HB2 0.01 0.15 0.14 -0.04 2.88 3.14 1pd7A6 ASN 8 HB3 0.04 0.11 0.17 -0.04 2.79 3.07 1pd7A6 ASN 8 HD21 -0.03 0.06 -0.00 -0.04 7.03 7.02 1pd7A6 ASN 8 HD22 -0.02 -0.00 -0.00 -0.04 7.74 7.68 1pd7A6 ASN 9 H 0.09 0.47 -0.05 -0.55 8.53 8.50 1pd7A6 ASN 9 HA 0.08 0.02 0.60 -0.75 4.76 4.71 1pd7A6 ASN 9 HB2 0.04 0.04 0.13 -0.04 2.88 3.05 1pd7A6 ASN 9 HB3 -0.00 0.01 -0.01 -0.04 2.79 2.75 1pd7A6 ASN 9 HD21 0.04 0.49 0.06 -0.04 7.03 7.58 1pd7A6 ASN 9 HD22 0.02 -0.05 -0.03 -0.04 7.74 7.64 1pd7A6 ALA 10 H 0.20 0.31 -0.47 -0.55 8.40 7.90 1pd7A6 ALA 10 HA 0.45 0.06 0.68 -0.75 4.34 4.78 1pd7A6 ALA 10 HB3 0.32 0.03 0.14 -0.04 1.41 1.86 1pd7A6 ILE 11 H 0.19 0.61 0.10 -0.55 8.25 8.60 1pd7A6 ILE 11 HA 0.15 0.01 0.40 -0.75 4.18 3.98 1pd7A6 ILE 11 HB 0.04 0.11 0.18 -0.04 1.89 2.17 1pd7A6 ILE 11 HG12 -0.05 0.13 -0.11 -0.04 1.49 1.43 1pd7A6 ILE 11 HG13 -0.18 -0.02 -0.02 -0.04 1.21 0.95 1pd7A6 ILE 11 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.80 1pd7A6 ILE 11 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 1pd7A6 SER 12 H 0.12 0.73 -0.06 -0.55 8.46 8.70 1pd7A6 SER 12 HA 0.08 -0.01 0.32 -0.75 4.49 4.12 1pd7A6 SER 12 HB2 0.07 0.07 0.13 -0.04 3.95 4.18 1pd7A6 SER 12 HB3 0.12 0.07 0.11 -0.04 3.93 4.19 1pd7A6 TYR 13 H 0.32 0.36 -0.43 -0.55 8.29 7.99 1pd7A6 TYR 13 HA 0.12 0.00 0.49 -0.75 4.56 4.43 1pd7A6 TYR 13 HB2 0.26 0.09 0.13 -0.04 3.06 3.51 1pd7A6 TYR 13 HB3 0.33 0.14 0.16 -0.04 2.98 3.56 1pd7A6 TYR 13 HD2 0.20 0.00 -0.02 -0.04 7.15 7.29 1pd7A6 TYR 13 HE2 0.35 -0.02 -0.00 -0.04 6.85 7.14 1pd7A6 VAL 14 H 0.27 0.49 0.01 -0.55 8.24 8.47 1pd7A6 VAL 14 HA 0.14 -0.00 0.43 -0.75 4.13 3.95 1pd7A6 VAL 14 HB 0.18 0.08 0.14 -0.04 2.12 2.48 1pd7A6 VAL 14 HG13 0.29 -0.01 -0.00 -0.04 0.97 1.20 1pd7A6 VAL 14 HG23 0.23 0.08 0.07 -0.04 0.95 1.29 1pd7A6 ASN 15 H 0.12 0.79 -0.06 -0.55 8.53 8.83 1pd7A6 ASN 15 HA 0.05 0.00 0.53 -0.75 4.76 4.60 1pd7A6 ASN 15 HB2 0.06 0.04 0.03 -0.04 2.88 2.96 1pd7A6 ASN 15 HB3 0.05 0.09 0.07 -0.04 2.79 2.96 1pd7A6 ASN 15 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1pd7A6 ASN 15 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.64 1pd7A6 LYS 16 H 0.02 0.65 -0.07 -0.55 8.42 8.47 1pd7A6 LYS 16 HA -0.06 -0.02 0.45 -0.75 4.32 3.94 1pd7A6 LYS 16 HB2 0.01 -0.00 0.15 -0.04 1.87 1.98 1pd7A6 LYS 16 HB3 -0.01 0.19 0.29 -0.04 1.79 2.21 1pd7A6 LYS 16 HG2 -0.15 0.00 -0.23 -0.04 1.46 1.04 1pd7A6 LYS 16 HG3 -0.08 -0.06 -0.01 -0.04 1.46 1.28 1pd7A6 LYS 16 HD2 0.15 0.04 -0.00 -0.04 1.69 1.84 1pd7A6 LYS 16 HD3 0.05 -0.08 -0.08 -0.04 1.68 1.53 1pd7A6 LYS 16 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.89 1pd7A6 LYS 16 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1pd7A6 ILE 17 H -0.14 0.59 -0.17 -0.55 8.25 7.98 1pd7A6 ILE 17 HA -0.40 -0.03 0.49 -0.75 4.18 3.49 1pd7A6 ILE 17 HB -0.04 0.14 0.23 -0.04 1.89 2.18 1pd7A6 ILE 17 HG12 -0.63 -0.07 0.01 -0.04 1.49 0.76 1pd7A6 ILE 17 HG13 -0.66 0.10 0.03 -0.04 1.21 0.64 1pd7A6 ILE 17 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.85 1pd7A6 ILE 17 HD13 -0.71 -0.02 -0.11 -0.04 0.88 -0.01 1pd7A6 LYS 18 H 0.10 0.74 0.01 -0.55 8.42 8.71 1pd7A6 LYS 18 HA 0.04 -0.01 0.38 -0.75 4.32 3.98 1pd7A6 LYS 18 HB2 -0.56 -0.06 0.08 -0.04 1.87 1.30 1pd7A6 LYS 18 HB3 0.08 0.19 0.18 -0.04 1.79 2.20 1pd7A6 LYS 18 HG2 -0.04 0.15 0.08 -0.04 1.46 1.60 1pd7A6 LYS 18 HG3 -0.13 -0.03 -0.23 -0.04 1.46 1.03 1pd7A6 LYS 18 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1pd7A6 LYS 18 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.52 1pd7A6 LYS 18 HE2 -0.34 0.00 -0.02 -0.04 2.99 2.58 1pd7A6 LYS 18 HE3 -0.16 -0.00 -0.03 -0.04 2.99 2.76 1pd7A6 THR 19 H -0.06 0.66 -0.18 -0.55 8.28 8.16 1pd7A6 THR 19 HA -0.06 0.01 0.36 -0.75 4.39 3.95 1pd7A6 THR 19 HB -0.08 0.05 0.09 -0.04 4.32 4.34 1pd7A6 THR 19 HG23 -0.05 -0.03 -0.01 -0.04 1.22 1.08 1pd7A6 ARG 20 H -0.21 0.46 -0.17 -0.55 8.46 7.99 1pd7A6 ARG 20 HA -0.16 0.08 0.88 -0.75 4.34 4.39 1pd7A6 ARG 20 HB2 -0.61 0.08 0.18 -0.04 1.90 1.51 1pd7A6 ARG 20 HB3 -0.43 -0.08 0.08 -0.04 1.80 1.34 1pd7A6 ARG 20 HG2 -0.17 -0.04 0.03 -0.04 1.67 1.44 1pd7A6 ARG 20 HG3 -0.19 0.12 0.03 -0.04 1.67 1.59 1pd7A6 ARG 20 HD2 -0.28 0.01 -0.03 -0.04 3.22 2.88 1pd7A6 ARG 20 HD3 -0.23 -0.07 0.01 -0.04 3.22 2.89 1pd7A6 PHE 21 H -0.16 0.72 -0.01 -0.55 8.34 8.34 1pd7A6 PHE 21 HA 0.03 0.02 0.66 -0.75 4.62 4.58 1pd7A6 PHE 21 HB2 0.05 0.10 0.15 -0.04 3.15 3.41 1pd7A6 PHE 21 HB3 0.10 0.04 0.21 -0.04 3.06 3.36 1pd7A6 PHE 21 HD2 -0.03 -0.00 -0.02 -0.04 7.28 7.19 1pd7A6 PHE 21 HE2 -0.75 0.01 -0.00 -0.04 7.38 6.60 1pd7A6 PHE 21 HZ -0.60 0.01 0.05 -0.04 7.32 6.74 1pd7A6 LEU 22 H 0.01 0.37 -0.72 -0.55 8.37 7.48 1pd7A6 LEU 22 HA 0.02 0.16 0.70 -0.75 4.35 4.46 1pd7A6 LEU 22 HB2 -0.03 0.00 0.05 -0.04 1.64 1.63 1pd7A6 LEU 22 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.55 1pd7A6 LEU 22 HG -0.04 0.11 -0.17 -0.04 1.64 1.50 1pd7A6 LEU 22 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.86 1pd7A6 LEU 22 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.72 1pd7A6 ASP 23 H -0.02 0.23 0.09 -0.55 8.40 8.15 1pd7A6 ASP 23 HA -0.09 0.11 0.61 -0.75 4.63 4.50 1pd7A6 ASP 23 HB2 -0.20 0.05 0.13 -0.04 2.71 2.65 1pd7A6 ASP 23 HB3 -0.41 -0.00 0.09 -0.04 2.70 2.33 1pd7A6 HIS 24 H 0.15 0.06 -0.79 -0.55 8.41 7.29 1pd7A6 HIS 24 HA 0.04 0.18 0.76 -0.75 4.63 4.85 1pd7A6 HIS 24 HB2 0.20 -0.00 0.14 -0.04 3.26 3.55 1pd7A6 HIS 24 HB3 0.01 -0.07 0.13 -0.04 3.20 3.23 1pd7A6 HIS 24 HD2 0.18 0.02 -0.04 -0.04 6.97 7.09 1pd7A6 HIS 24 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1pd7A6 PRO 25 HA 0.13 0.31 0.30 -0.51 4.44 4.67 1pd7A6 PRO 25 HB2 0.07 -0.02 -0.01 -0.04 2.28 2.27 1pd7A6 PRO 25 HB3 0.06 0.04 0.14 -0.04 2.02 2.22 1pd7A6 PRO 25 HG2 0.04 0.01 0.04 -0.04 2.03 2.07 1pd7A6 PRO 25 HG3 0.04 0.25 0.04 -0.04 2.03 2.32 1pd7A6 PRO 25 HD2 0.08 0.05 0.07 -0.04 3.68 3.84 1pd7A6 PRO 25 HD3 0.06 0.26 -0.43 -0.04 3.65 3.50 1pd7A6 GLU 26 H 0.08 0.12 -0.59 -0.55 8.60 7.67 1pd7A6 GLU 26 HA 0.06 0.10 0.59 -0.75 4.29 4.29 1pd7A6 GLU 26 HB2 0.02 0.01 0.07 -0.04 2.09 2.14 1pd7A6 GLU 26 HB3 0.04 0.04 0.04 -0.04 1.99 2.07 1pd7A6 GLU 26 HG2 0.04 -0.05 -0.04 -0.04 2.34 2.25 1pd7A6 GLU 26 HG3 -0.03 0.04 -0.12 -0.04 2.34 2.18 1pd7A6 ILE 27 H -0.05 0.45 -0.05 -0.55 8.25 8.05 1pd7A6 ILE 27 HA -0.10 0.05 0.44 -0.75 4.18 3.82 1pd7A6 ILE 27 HB -1.16 0.04 0.07 -0.04 1.89 0.80 1pd7A6 ILE 27 HG12 -0.31 0.20 0.20 -0.04 1.49 1.55 1pd7A6 ILE 27 HG13 -0.78 0.09 0.08 -0.04 1.21 0.56 1pd7A6 ILE 27 HG23 -0.44 0.01 -0.03 -0.04 0.93 0.43 1pd7A6 ILE 27 HD13 -0.20 -0.03 0.00 -0.04 0.88 0.62 1pd7A6 TYR 28 H 0.16 0.25 -0.14 -0.55 8.29 8.00 1pd7A6 TYR 28 HA 0.36 0.03 0.33 -0.75 4.56 4.53 1pd7A6 TYR 28 HB2 0.17 0.10 0.10 -0.04 3.06 3.39 1pd7A6 TYR 28 HB3 0.11 0.17 0.10 -0.04 2.98 3.32 1pd7A6 TYR 28 HD2 0.16 0.00 -0.09 -0.04 7.15 7.18 1pd7A6 TYR 28 HE2 0.11 0.02 -0.01 -0.04 6.85 6.92 1pd7A6 ARG 29 H 0.16 0.23 -0.33 -0.55 8.46 7.96 1pd7A6 ARG 29 HA -0.08 0.06 0.60 -0.75 4.34 4.17 1pd7A6 ARG 29 HB2 0.07 0.07 0.15 -0.04 1.90 2.14 1pd7A6 ARG 29 HB3 0.03 -0.03 -0.00 -0.04 1.80 1.76 1pd7A6 ARG 29 HG2 0.08 -0.02 0.02 -0.04 1.67 1.71 1pd7A6 ARG 29 HG3 0.19 0.08 0.03 -0.04 1.67 1.93 1pd7A6 ARG 29 HD2 0.07 0.02 0.01 -0.04 3.22 3.28 1pd7A6 ARG 29 HD3 0.05 -0.03 0.01 -0.04 3.22 3.20 1pd7A6 SER 30 H 0.04 0.64 0.02 -0.55 8.46 8.60 1pd7A6 SER 30 HA -0.01 -0.01 0.27 -0.75 4.49 3.99 1pd7A6 SER 30 HB2 -0.01 0.03 0.11 -0.04 3.95 4.05 1pd7A6 SER 30 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.89 1pd7A6 PHE 31 H 0.19 0.68 -0.10 -0.55 8.34 8.56 1pd7A6 PHE 31 HA -0.15 0.04 0.61 -0.75 4.62 4.37 1pd7A6 PHE 31 HB2 -0.36 -0.05 0.11 -0.04 3.15 2.81 1pd7A6 PHE 31 HB3 -0.03 0.13 0.09 -0.04 3.06 3.21 1pd7A6 PHE 31 HD2 0.01 0.08 -0.01 -0.04 7.28 7.32 1pd7A6 PHE 31 HE2 0.06 -0.00 -0.01 -0.04 7.38 7.39 1pd7A6 PHE 31 HZ 0.05 -0.04 -0.03 -0.04 7.32 7.27 1pd7A6 LEU 32 H -0.45 0.37 -0.28 -0.55 8.37 7.47 1pd7A6 LEU 32 HA -0.77 0.02 0.47 -0.75 4.35 3.32 1pd7A6 LEU 32 HB2 -0.24 0.04 0.01 -0.04 1.64 1.41 1pd7A6 LEU 32 HB3 -0.70 -0.06 0.07 -0.04 1.64 0.91 1pd7A6 LEU 32 HG -0.52 0.21 0.25 -0.04 1.64 1.53 1pd7A6 LEU 32 HD13 -0.22 -0.02 0.06 -0.04 0.93 0.71 1pd7A6 LEU 32 HD23 -0.82 -0.03 0.04 -0.04 0.89 0.04 1pd7A6 GLU 33 H -0.08 0.48 -0.07 -0.55 8.60 8.38 1pd7A6 GLU 33 HA 0.20 -0.01 0.42 -0.75 4.29 4.15 1pd7A6 GLU 33 HB2 -0.01 0.19 0.11 -0.04 2.09 2.35 1pd7A6 GLU 33 HB3 0.02 -0.03 0.01 -0.04 1.99 1.94 1pd7A6 GLU 33 HG2 0.03 0.17 0.03 -0.04 2.34 2.53 1pd7A6 GLU 33 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.26 1pd7A6 ILE 34 H -0.06 0.37 -0.36 -0.55 8.25 7.65 1pd7A6 ILE 34 HA 0.01 0.02 0.54 -0.75 4.18 3.99 1pd7A6 ILE 34 HB -0.03 0.23 0.18 -0.04 1.89 2.23 1pd7A6 ILE 34 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 1pd7A6 ILE 34 HG13 -0.03 0.04 0.02 -0.04 1.21 1.21 1pd7A6 ILE 34 HG23 0.01 -0.04 -0.01 -0.04 0.93 0.85 1pd7A6 ILE 34 HD13 -0.06 -0.03 -0.15 -0.04 0.88 0.59 1pd7A6 LEU 35 H -0.13 0.40 -0.00 -0.55 8.37 8.10 1pd7A6 LEU 35 HA 0.05 0.01 0.45 -0.75 4.35 4.11 1pd7A6 LEU 35 HB2 -0.33 0.07 0.11 -0.04 1.64 1.46 1pd7A6 LEU 35 HB3 -0.12 -0.04 0.11 -0.04 1.64 1.55 1pd7A6 LEU 35 HG -0.29 0.15 0.17 -0.04 1.64 1.63 1pd7A6 LEU 35 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 1pd7A6 LEU 35 HD23 0.20 -0.03 0.02 -0.04 0.89 1.04 1pd7A6 HIS 36 H -0.11 0.78 -0.09 -0.55 8.41 8.44 1pd7A6 HIS 36 HA -0.12 -0.07 0.56 -0.75 4.63 4.25 1pd7A6 HIS 36 HB2 -0.07 0.16 0.10 -0.04 3.26 3.40 1pd7A6 HIS 36 HB3 -0.07 -0.07 0.01 -0.04 3.20 3.03 1pd7A6 HIS 36 HD2 -0.11 -0.06 -0.36 -0.04 6.97 6.40 1pd7A6 HIS 36 HE1 -0.09 0.00 -0.04 -0.04 7.75 7.57 1pd7A6 THR 37 H 0.06 0.42 -0.40 -0.55 8.28 7.82 1pd7A6 THR 37 HA 0.05 -0.00 0.51 -0.75 4.39 4.19 1pd7A6 THR 37 HB 0.04 0.16 0.25 -0.04 4.32 4.73 1pd7A6 THR 37 HG23 0.05 -0.03 -0.08 -0.04 1.22 1.12 1pd7A6 TYR 38 H 0.14 0.30 -0.38 -0.55 8.29 7.80 1pd7A6 TYR 38 HA -0.01 0.02 0.75 -0.75 4.56 4.57 1pd7A6 TYR 38 HB2 -0.02 -0.06 0.01 -0.04 3.06 2.95 1pd7A6 TYR 38 HB3 -0.01 0.19 0.21 -0.04 2.98 3.33 1pd7A6 TYR 38 HD2 -0.03 -0.03 -0.04 -0.04 7.15 7.01 1pd7A6 TYR 38 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1pd7A6 GLN 39 H -0.20 0.56 0.19 -0.55 8.47 8.47 1pd7A6 GLN 39 HA -0.27 0.04 0.03 -0.75 4.36 3.40 1pd7A6 GLN 39 HB2 -0.31 -0.00 0.08 -0.04 2.15 1.88 1pd7A6 GLN 39 HB3 -0.82 0.01 0.06 -0.04 2.02 1.23 1pd7A6 GLN 39 HG2 -0.23 -0.01 -0.04 -0.04 2.40 2.08 1pd7A6 GLN 39 HG3 -0.19 0.07 -0.08 -0.04 2.39 2.15 1pd7A6 GLN 39 HE21 -0.07 -0.01 -0.05 -0.04 6.97 6.80 1pd7A6 GLN 39 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.56 1pd7A6 LYS 40 H -0.00 0.71 -0.03 -0.55 8.42 8.54 1pd7A6 LYS 40 HA -0.06 0.06 0.56 -0.75 4.32 4.13 1pd7A6 LYS 40 HB2 -0.01 0.10 0.11 -0.04 1.87 2.03 1pd7A6 LYS 40 HB3 -0.04 -0.03 -0.07 -0.04 1.79 1.61 1pd7A6 LYS 40 HG2 -0.05 -0.04 0.08 -0.04 1.46 1.41 1pd7A6 LYS 40 HG3 -0.12 -0.01 -0.03 -0.04 1.46 1.26 1pd7A6 LYS 40 HD2 -0.11 -0.00 -0.00 -0.04 1.69 1.54 1pd7A6 LYS 40 HD3 -0.11 0.00 -0.00 -0.04 1.68 1.53 1pd7A6 LYS 40 HE2 -0.21 -0.00 -0.02 -0.04 2.99 2.71 1pd7A6 LYS 40 HE3 -0.64 -0.02 -0.03 -0.04 2.99 2.27 1pd7A6 GLU 41 H 0.02 0.27 -0.08 -0.55 8.60 8.27 1pd7A6 GLU 41 HA 0.04 0.02 0.34 -0.75 4.29 3.94 1pd7A6 GLU 41 HB2 0.06 0.14 0.13 -0.04 2.09 2.38 1pd7A6 GLU 41 HB3 0.05 -0.05 0.03 -0.04 1.99 1.97 1pd7A6 GLU 41 HG2 0.04 0.06 0.12 -0.04 2.34 2.52 1pd7A6 GLU 41 HG3 0.04 0.02 0.11 -0.04 2.34 2.47 1pd7A6 GLN 42 H 0.04 0.33 -0.35 -0.55 8.47 7.94 1pd7A6 GLN 42 HA 0.04 -0.05 0.31 -0.75 4.36 3.91 1pd7A6 GLN 42 HB2 0.11 -0.01 0.06 -0.04 2.15 2.27 1pd7A6 GLN 42 HB3 0.03 0.18 -0.03 -0.04 2.02 2.16 1pd7A6 GLN 42 HG2 0.05 0.06 -0.07 -0.04 2.40 2.39 1pd7A6 GLN 42 HG3 0.07 -0.09 0.06 -0.04 2.39 2.39 1pd7A6 GLN 42 HE21 0.05 0.11 -0.04 -0.04 6.97 7.05 1pd7A6 GLN 42 HE22 0.18 -0.03 -0.04 -0.04 7.69 7.76 1pd7A6 LEU 43 H -0.09 0.57 -0.36 -0.55 8.37 7.95 1pd7A6 LEU 43 HA -0.10 0.03 0.54 -0.75 4.35 4.07 1pd7A6 LEU 43 HB2 -0.41 0.09 0.11 -0.04 1.64 1.40 1pd7A6 LEU 43 HB3 -0.34 -0.07 0.09 -0.04 1.64 1.28 1pd7A6 LEU 43 HG -0.11 0.14 0.16 -0.04 1.64 1.79 1pd7A6 LEU 43 HD13 -0.12 -0.03 0.06 -0.04 0.93 0.79 1pd7A6 LEU 43 HD23 -0.07 -0.03 0.03 -0.04 0.89 0.78 1pd7A6 HIS 44 H -0.03 0.52 -0.15 -0.55 8.41 8.19 1pd7A6 HIS 44 HA 0.01 0.17 0.84 -0.75 4.63 4.88 1pd7A6 HIS 44 HB2 0.00 0.03 0.11 -0.04 3.26 3.36 1pd7A6 HIS 44 HB3 0.00 -0.06 0.19 -0.04 3.20 3.29 1pd7A6 HIS 44 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1pd7A6 HIS 44 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 1pd7A6 THR 45 H 0.04 0.31 -0.27 -0.55 8.28 7.82 1pd7A6 THR 45 HA 0.05 0.10 0.87 -0.75 4.39 4.66 1pd7A6 THR 45 HB 0.03 0.00 0.16 -0.04 4.32 4.48 1pd7A6 THR 45 HG23 0.04 0.04 -0.13 -0.04 1.22 1.13 1pd7A6 LYS 46 H 0.03 0.14 0.21 -0.55 8.42 8.25 1pd7A6 LYS 46 HA 0.03 0.18 0.76 -0.75 4.32 4.54 1pd7A6 LYS 46 HB2 0.02 -0.00 0.08 -0.04 1.87 1.92 1pd7A6 LYS 46 HB3 0.02 0.07 0.06 -0.04 1.79 1.90 1pd7A6 LYS 46 HG2 0.02 -0.01 0.14 -0.04 1.46 1.57 1pd7A6 LYS 46 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 1pd7A6 LYS 46 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 1pd7A6 LYS 46 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1pd7A6 LYS 46 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1pd7A6 LYS 46 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1pd7A6 GLY 47 H 0.02 0.21 0.05 -0.55 8.43 8.16 1pd7A6 GLY 47 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 1pd7A6 GLY 47 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 1pd7A6 ARG 48 H 0.03 0.53 -0.16 -0.55 8.46 8.31 1pd7A6 ARG 48 HA 0.03 -0.01 0.32 -0.75 4.34 3.93 1pd7A6 ARG 48 HB2 0.07 -0.07 0.07 -0.04 1.90 1.93 1pd7A6 ARG 48 HB3 0.04 0.04 -0.01 -0.04 1.80 1.83 1pd7A6 ARG 48 HG2 0.04 0.04 -0.62 -0.04 1.67 1.08 1pd7A6 ARG 48 HG3 0.05 0.00 -0.05 -0.04 1.67 1.63 1pd7A6 ARG 48 HD2 0.03 -0.07 -0.54 -0.04 3.22 2.60 1pd7A6 ARG 48 HD3 0.03 -0.02 -0.21 -0.04 3.22 2.98 1pd7A6 PRO 49 HA 0.06 0.18 0.31 -0.51 4.44 4.48 1pd7A6 PRO 49 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 1pd7A6 PRO 49 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1pd7A6 PRO 49 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 1pd7A6 PRO 49 HG3 0.02 0.08 -0.12 -0.04 2.03 1.97 1pd7A6 PRO 49 HD2 0.01 0.06 0.04 -0.04 3.68 3.75 1pd7A6 PRO 49 HD3 0.02 0.06 -0.08 -0.04 3.65 3.61 1pd7A6 PHE 50 H 0.12 0.12 -0.92 -0.55 8.34 7.11 1pd7A6 PHE 50 HA 0.02 -0.13 0.29 -0.75 4.62 4.05 1pd7A6 PHE 50 HB2 0.02 0.02 -0.01 -0.04 3.15 3.14 1pd7A6 PHE 50 HB3 0.01 0.16 0.17 -0.04 3.06 3.36 1pd7A6 PHE 50 HD2 0.04 0.00 -0.04 -0.04 7.28 7.24 1pd7A6 PHE 50 HE2 0.07 -0.01 -0.04 -0.04 7.38 7.36 1pd7A6 PHE 50 HZ 0.06 0.02 -0.02 -0.04 7.32 7.34 1pd7A6 ARG 51 H -0.57 0.07 -0.06 -0.55 8.46 7.34 1pd7A6 ARG 51 HA -0.55 0.16 0.39 -0.75 4.34 3.58 1pd7A6 ARG 51 HB2 -0.25 0.07 -0.05 -0.04 1.90 1.63 1pd7A6 ARG 51 HB3 -0.19 0.15 0.11 -0.04 1.80 1.84 1pd7A6 ARG 51 HG2 -0.11 0.11 -0.57 -0.04 1.67 1.07 1pd7A6 ARG 51 HG3 -0.16 -0.20 -0.04 -0.04 1.67 1.23 1pd7A6 ARG 51 HD2 -0.10 -0.09 -0.00 -0.04 3.22 2.99 1pd7A6 ARG 51 HD3 -0.09 0.08 -0.05 -0.04 3.22 3.13 1pd7A6 GLY 52 H -0.39 0.03 0.12 -0.55 8.43 7.65 1pd7A6 GLY 52 HA2 -0.92 0.01 0.34 -0.51 4.01 2.93 1pd7A6 GLY 52 HA3 -1.54 0.20 0.79 -0.51 4.01 2.95 1pd7A6 MET 53 H -0.23 0.00 0.11 -0.55 8.47 7.80 1pd7A6 MET 53 HA -0.11 0.05 0.30 -0.75 4.52 4.01 1pd7A6 MET 53 HB2 -0.05 0.01 0.14 -0.04 2.15 2.21 1pd7A6 MET 53 HB3 -0.06 0.04 0.05 -0.04 2.03 2.02 1pd7A6 MET 53 HG2 -0.09 0.31 -0.17 -0.04 2.63 2.64 1pd7A6 MET 53 HG3 -0.02 -0.07 0.08 -0.04 2.56 2.51 1pd7A6 MET 53 HE3 0.06 0.02 -0.07 -0.04 2.10 2.06 1pd7A6 SER 54 H -0.05 0.12 0.18 -0.55 8.46 8.17 1pd7A6 SER 54 HA -0.06 0.21 0.89 -0.75 4.49 4.78 1pd7A6 SER 54 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 1pd7A6 SER 54 HB3 -0.03 0.10 0.13 -0.04 3.93 4.10 1pd7A6 GLU 55 H -0.06 0.29 0.07 -0.55 8.60 8.36 1pd7A6 GLU 55 HA 0.01 0.14 0.50 -0.75 4.29 4.18 1pd7A6 GLU 55 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.10 1pd7A6 GLU 55 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1pd7A6 GLU 55 HG2 -0.07 0.04 0.05 -0.04 2.34 2.33 1pd7A6 GLU 55 HG3 -0.12 0.05 -0.03 -0.04 2.34 2.20 1pd7A6 GLU 56 H 0.01 0.09 -0.18 -0.55 8.60 7.97 1pd7A6 GLU 56 HA 0.10 0.11 0.42 -0.75 4.29 4.16 1pd7A6 GLU 56 HB2 0.03 -0.02 0.01 -0.04 2.09 2.07 1pd7A6 GLU 56 HB3 0.06 0.04 0.00 -0.04 1.99 2.06 1pd7A6 GLU 56 HG2 -0.01 0.06 0.03 -0.04 2.34 2.37 1pd7A6 GLU 56 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.31 1pd7A6 GLU 57 H 0.06 0.45 -0.39 -0.55 8.60 8.17 1pd7A6 GLU 57 HA 0.06 0.10 0.46 -0.75 4.29 4.15 1pd7A6 GLU 57 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 1pd7A6 GLU 57 HB3 0.02 -0.04 0.08 -0.04 1.99 2.02 1pd7A6 GLU 57 HG2 0.02 0.10 0.06 -0.04 2.34 2.49 1pd7A6 GLU 57 HG3 0.03 0.01 -0.31 -0.04 2.34 2.03 1pd7A6 VAL 58 H 0.09 0.29 -0.03 -0.55 8.24 8.04 1pd7A6 VAL 58 HA 0.08 0.06 0.34 -0.75 4.13 3.86 1pd7A6 VAL 58 HB 0.09 0.07 0.12 -0.04 2.12 2.36 1pd7A6 VAL 58 HG13 0.22 0.04 -0.02 -0.04 0.97 1.18 1pd7A6 VAL 58 HG23 0.15 0.02 -0.06 -0.04 0.95 1.01 1pd7A6 PHE 59 H 0.29 0.36 -0.26 -0.55 8.34 8.19 1pd7A6 PHE 59 HA -0.06 0.05 0.61 -0.75 4.62 4.47 1pd7A6 PHE 59 HB2 0.21 0.07 0.06 -0.04 3.15 3.45 1pd7A6 PHE 59 HB3 0.06 0.08 0.12 -0.04 3.06 3.28 1pd7A6 PHE 59 HD2 0.06 0.05 -0.02 -0.04 7.28 7.33 1pd7A6 PHE 59 HE2 0.03 0.01 -0.05 -0.04 7.38 7.34 1pd7A6 PHE 59 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 1pd7A6 THR 60 H 0.15 0.55 -0.06 -0.55 8.28 8.38 1pd7A6 THR 60 HA -0.24 -0.02 0.34 -0.75 4.39 3.71 1pd7A6 THR 60 HB 0.06 0.23 0.27 -0.04 4.32 4.84 1pd7A6 THR 60 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 1pd7A6 GLU 61 H -0.07 0.61 -0.12 -0.55 8.60 8.48 1pd7A6 GLU 61 HA -0.11 0.06 0.55 -0.75 4.29 4.03 1pd7A6 GLU 61 HB2 -0.05 0.06 0.10 -0.04 2.09 2.16 1pd7A6 GLU 61 HB3 -0.06 -0.01 0.08 -0.04 1.99 1.95 1pd7A6 GLU 61 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.22 1pd7A6 GLU 61 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1pd7A6 VAL 62 H -0.23 0.41 -0.19 -0.55 8.24 7.68 1pd7A6 VAL 62 HA -0.38 0.04 0.49 -0.75 4.13 3.53 1pd7A6 VAL 62 HB -0.57 0.16 0.21 -0.04 2.12 1.87 1pd7A6 VAL 62 HG13 -0.91 -0.03 -0.04 -0.04 0.97 -0.05 1pd7A6 VAL 62 HG23 0.02 -0.00 0.13 -0.04 0.95 1.05 1pd7A6 ALA 63 H -0.47 0.52 -0.22 -0.55 8.40 7.68 1pd7A6 ALA 63 HA -0.35 -0.01 0.39 -0.75 4.34 3.61 1pd7A6 ALA 63 HB3 -0.56 0.04 0.03 -0.04 1.41 0.88 1pd7A6 ASN 64 H -0.22 0.32 -0.31 -0.55 8.53 7.77 1pd7A6 ASN 64 HA -0.09 0.04 0.30 -0.75 4.76 4.25 1pd7A6 ASN 64 HB2 -0.07 -0.03 0.07 -0.04 2.88 2.82 1pd7A6 ASN 64 HB3 -0.10 0.07 0.12 -0.04 2.79 2.84 1pd7A6 ASN 64 HD21 -0.09 0.01 0.09 -0.04 7.03 7.00 1pd7A6 ASN 64 HD22 -0.07 -0.04 0.07 -0.04 7.74 7.65 1pd7A6 LEU 65 H -0.17 0.30 -0.20 -0.55 8.37 7.76 1pd7A6 LEU 65 HA -0.05 0.09 0.46 -0.75 4.35 4.09 1pd7A6 LEU 65 HB2 -0.08 -0.04 0.08 -0.04 1.64 1.56 1pd7A6 LEU 65 HB3 -0.11 0.11 0.11 -0.04 1.64 1.71 1pd7A6 LEU 65 HG 0.00 0.01 -0.21 -0.04 1.64 1.40 1pd7A6 LEU 65 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1pd7A6 LEU 65 HD23 -0.40 0.02 0.08 -0.04 0.89 0.54 1pd7A6 PHE 66 H 0.00 0.26 -0.34 -0.55 8.34 7.71 1pd7A6 PHE 66 HA 0.09 0.09 0.72 -0.75 4.62 4.76 1pd7A6 PHE 66 HB2 -0.08 0.11 0.09 -0.04 3.15 3.23 1pd7A6 PHE 66 HB3 0.04 -0.07 0.02 -0.04 3.06 3.01 1pd7A6 PHE 66 HD2 -0.12 -0.03 -0.23 -0.04 7.28 6.85 1pd7A6 PHE 66 HE2 -0.29 -0.01 -0.10 -0.04 7.38 6.94 1pd7A6 PHE 66 HZ -1.72 -0.01 -0.06 -0.04 7.32 5.48 1pd7A6 ARG 67 H 0.05 0.33 -0.16 -0.55 8.46 8.13 1pd7A6 ARG 67 HA 0.04 -0.15 0.23 -0.75 4.34 3.71 1pd7A6 ARG 67 HB2 -0.02 0.20 0.23 -0.04 1.90 2.27 1pd7A6 ARG 67 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.77 1pd7A6 ARG 67 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.62 1pd7A6 ARG 67 HG3 -0.04 -0.03 -0.04 -0.04 1.67 1.52 1pd7A6 ARG 67 HD2 0.01 -0.12 -0.04 -0.04 3.22 3.03 1pd7A6 ARG 67 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1pd7A6 GLY 68 H 0.03 0.06 -0.02 -0.55 8.43 7.96 1pd7A6 GLY 68 HA2 0.02 -0.02 0.45 -0.51 4.01 3.95 1pd7A6 GLY 68 HA3 0.03 0.25 0.66 -0.51 4.01 4.45 1pd7A6 GLN 69 H 0.06 0.74 -0.08 -0.55 8.47 8.64 1pd7A6 GLN 69 HA -0.01 0.09 0.92 -0.75 4.36 4.61 1pd7A6 GLN 69 HB2 -0.04 0.19 0.21 -0.04 2.15 2.47 1pd7A6 GLN 69 HB3 -0.11 -0.13 0.10 -0.04 2.02 1.83 1pd7A6 GLN 69 HG2 -0.05 -0.01 -0.01 -0.04 2.40 2.29 1pd7A6 GLN 69 HG3 0.01 0.07 -0.08 -0.04 2.39 2.35 1pd7A6 GLN 69 HE21 0.10 0.09 0.00 -0.04 6.97 7.12 1pd7A6 GLN 69 HE22 -0.40 0.00 -0.05 -0.04 7.69 7.20 1pd7A6 GLU 70 H 0.02 0.39 -0.02 -0.55 8.60 8.44 1pd7A6 GLU 70 HA 0.06 0.07 0.19 -0.75 4.29 3.86 1pd7A6 GLU 70 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 1pd7A6 GLU 70 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 1pd7A6 GLU 70 HG2 0.02 0.15 -0.05 -0.04 2.34 2.42 1pd7A6 GLU 70 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 1pd7A6 ASP 71 H 0.02 0.12 -0.14 -0.55 8.40 7.86 1pd7A6 ASP 71 HA 0.05 0.07 0.34 -0.75 4.63 4.34 1pd7A6 ASP 71 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 1pd7A6 ASP 71 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 1pd7A6 LEU 72 H 0.05 0.24 -0.31 -0.55 8.37 7.81 1pd7A6 LEU 72 HA 0.32 0.07 0.36 -0.75 4.35 4.35 1pd7A6 LEU 72 HB2 0.10 0.12 0.05 -0.04 1.64 1.87 1pd7A6 LEU 72 HB3 0.16 0.01 -0.01 -0.04 1.64 1.76 1pd7A6 LEU 72 HG -0.16 -0.06 -0.01 -0.04 1.64 1.37 1pd7A6 LEU 72 HD13 -0.76 0.03 0.00 -0.04 0.93 0.16 1pd7A6 LEU 72 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.58 1pd7A6 LEU 73 H 0.19 0.30 -0.17 -0.55 8.37 8.14 1pd7A6 LEU 73 HA 0.33 0.07 0.36 -0.75 4.35 4.35 1pd7A6 LEU 73 HB2 0.12 0.08 0.07 -0.04 1.64 1.87 1pd7A6 LEU 73 HB3 0.17 0.01 0.03 -0.04 1.64 1.80 1pd7A6 LEU 73 HG -0.11 0.00 -0.01 -0.04 1.64 1.48 1pd7A6 LEU 73 HD13 -0.24 0.00 -0.15 -0.04 0.93 0.50 1pd7A6 LEU 73 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.96 1pd7A6 SER 74 H 0.16 0.27 -0.37 -0.55 8.46 7.98 1pd7A6 SER 74 HA 0.11 0.05 0.48 -0.75 4.49 4.38 1pd7A6 SER 74 HB2 0.08 0.00 0.08 -0.04 3.95 4.08 1pd7A6 SER 74 HB3 0.09 0.22 0.15 -0.04 3.93 4.34 1pd7A6 GLU 75 H 0.15 0.34 -0.13 -0.55 8.60 8.42 1pd7A6 GLU 75 HA -0.04 0.05 0.56 -0.75 4.29 4.11 1pd7A6 GLU 75 HB2 0.17 0.12 0.13 -0.04 2.09 2.47 1pd7A6 GLU 75 HB3 -0.15 -0.03 0.09 -0.04 1.99 1.86 1pd7A6 GLU 75 HG2 0.01 -0.02 0.01 -0.04 2.34 2.31 1pd7A6 GLU 75 HG3 0.08 0.03 0.02 -0.04 2.34 2.43 1pd7A6 PHE 76 H 0.31 0.26 -0.35 -0.55 8.34 8.01 1pd7A6 PHE 76 HA 0.18 0.03 0.43 -0.75 4.62 4.51 1pd7A6 PHE 76 HB2 0.35 0.03 0.08 -0.04 3.15 3.56 1pd7A6 PHE 76 HB3 0.31 0.14 0.08 -0.04 3.06 3.54 1pd7A6 PHE 76 HD2 0.48 0.01 -0.09 -0.04 7.28 7.65 1pd7A6 PHE 76 HE2 0.30 -0.02 -0.06 -0.04 7.38 7.57 1pd7A6 PHE 76 HZ 0.13 0.04 -0.09 -0.04 7.32 7.36 1pd7A6 GLY 77 H 0.14 0.33 -0.50 -0.55 8.43 7.86 1pd7A6 GLY 77 HA2 0.06 0.03 0.39 -0.51 4.01 3.99 1pd7A6 GLY 77 HA3 0.02 0.08 0.29 -0.51 4.01 3.90 1pd7A6 GLN 78 H -0.27 0.44 -0.34 -0.55 8.47 7.76 1pd7A6 GLN 78 HA -0.21 0.04 0.44 -0.75 4.36 3.88 1pd7A6 GLN 78 HB2 -0.35 -0.06 0.07 -0.04 2.15 1.77 1pd7A6 GLN 78 HB3 -0.32 -0.01 0.11 -0.04 2.02 1.76 1pd7A6 GLN 78 HG2 -1.38 0.13 0.05 -0.04 2.40 1.16 1pd7A6 GLN 78 HG3 -1.52 -0.04 -0.24 -0.04 2.39 0.55 1pd7A6 GLN 78 HE21 -0.52 0.32 0.06 -0.04 6.97 6.80 1pd7A6 GLN 78 HE22 -0.17 -0.06 0.02 -0.04 7.69 7.44 1pd7A6 PHE 79 H -0.42 0.32 -0.33 -0.55 8.34 7.36 1pd7A6 PHE 79 HA -0.08 0.07 0.55 -0.75 4.62 4.41 1pd7A6 PHE 79 HB2 -0.44 0.14 0.04 -0.04 3.15 2.85 1pd7A6 PHE 79 HB3 -0.18 -0.05 0.07 -0.04 3.06 2.85 1pd7A6 PHE 79 HD2 -0.35 0.07 0.05 -0.04 7.28 7.01 1pd7A6 PHE 79 HE2 -0.42 -0.03 -0.04 -0.04 7.38 6.85 1pd7A6 PHE 79 HZ 0.01 0.02 0.03 -0.04 7.32 7.34 1pd7A6 LEU 80 H -0.03 0.20 -0.33 -0.55 8.37 7.67 1pd7A6 LEU 80 HA 0.03 0.15 0.71 -0.75 4.35 4.49 1pd7A6 LEU 80 HB2 0.01 -0.02 0.12 -0.04 1.64 1.71 1pd7A6 LEU 80 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.48 1pd7A6 LEU 80 HG 0.08 0.11 -0.11 -0.04 1.64 1.68 1pd7A6 LEU 80 HD13 0.23 -0.03 -0.10 -0.04 0.93 0.99 1pd7A6 LEU 80 HD23 0.11 0.02 -0.14 -0.04 0.89 0.83 1pd7A6 PRO 81 HA -0.02 0.01 0.38 -0.51 4.44 4.31 1pd7A6 PRO 81 HB2 0.01 0.03 -0.09 -0.04 2.28 2.18 1pd7A6 PRO 81 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 1pd7A6 PRO 81 HG2 0.02 0.00 0.13 -0.04 2.03 2.14 1pd7A6 PRO 81 HG3 0.07 0.05 0.06 -0.04 2.03 2.16 1pd7A6 PRO 81 HD2 0.02 0.04 0.24 -0.04 3.68 3.94 1pd7A6 PRO 81 HD3 0.04 0.33 0.09 -0.04 3.65 4.07 1pd7A6 GLU 82 H -0.03 0.11 0.22 -0.55 8.60 8.36 1pd7A6 GLU 82 HA -0.03 0.17 0.74 -0.75 4.29 4.42 1pd7A6 GLU 82 HB2 -0.03 -0.21 0.20 -0.04 2.09 2.01 1pd7A6 GLU 82 HB3 -0.03 0.00 0.01 -0.04 1.99 1.94 1pd7A6 GLU 82 HG2 -0.06 -0.01 -0.02 -0.04 2.34 2.21 1pd7A6 GLU 82 HG3 -0.05 0.21 -0.01 -0.04 2.34 2.46 1pd7A6 ALA 83 H -0.02 -0.09 0.15 -0.55 8.40 7.89 1pd7A6 ALA 83 HA -0.01 0.22 0.61 -0.75 4.34 4.41 1pd7A6 ALA 83 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 1pd7A6 LYS 84 H -0.02 0.02 0.19 -0.55 8.42 8.06 1pd7A6 LYS 84 HA -0.02 0.00 0.31 -0.75 4.32 3.86 1pd7A6 LYS 84 HB2 -0.01 0.24 0.11 -0.04 1.87 2.16 1pd7A6 LYS 84 HB3 -0.02 0.01 0.20 -0.04 1.79 1.94 1pd7A6 LYS 84 HG2 -0.03 0.01 0.02 -0.04 1.46 1.43 1pd7A6 LYS 84 HG3 -0.02 -0.18 -0.25 -0.04 1.46 0.98 1pd7A6 LYS 84 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.59 1pd7A6 LYS 84 HD3 -0.01 0.05 -0.07 -0.04 1.68 1.61 1pd7A6 LYS 84 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1pd7A6 LYS 84 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1pd7A6 ARG 85 H -0.01 -0.08 -0.23 -0.55 8.46 7.59 1pd7A6 ARG 85 HA -0.01 0.03 0.12 -0.75 4.34 3.72 1pd7A6 ARG 85 HB2 -0.01 0.21 0.13 -0.04 1.90 2.18 1pd7A6 ARG 85 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 1pd7A6 ARG 85 HG2 -0.01 -0.11 -0.34 -0.04 1.67 1.17 1pd7A6 ARG 85 HG3 -0.01 0.04 -0.08 -0.04 1.67 1.57 1pd7A6 ARG 85 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 1pd7A6 ARG 85 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12