============================================================================= 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 33.700 43.359 33.131 -99.200 -91.000 TYR 13 0.840 38.258 30.478 34.357 -99.200 -91.000 PHE 21 1.000 44.724 24.945 28.994 -99.200 -91.000 HIS 24 0.900 48.740 21.133 25.564 -99.200 -91.000 TYR 28 0.840 44.104 32.820 24.782 -99.200 -91.000 PHE 31 1.000 38.193 29.343 27.753 -99.200 -91.000 HIS 36 0.900 34.622 34.027 20.210 -99.200 -91.000 TYR 38 0.840 26.256 31.294 27.058 -99.200 -91.000 HIS 44 0.900 19.309 35.665 16.653 -99.200 -91.000 PHE 50 1.000 18.098 36.724 29.287 -99.200 -91.000 PHE 59 1.000 31.341 21.197 32.122 -99.200 -91.000 PHE 66 1.000 39.855 25.064 29.653 -99.200 -91.000 PHE 76 1.000 33.261 27.362 31.552 -99.200 -91.000 PHE 79 1.000 33.386 33.605 35.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pd7A11 GLU 1 HA 0.01 0.00 0.12 -0.75 4.29 3.67 1pd7A11 GLU 1 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 1pd7A11 GLU 1 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 1pd7A11 GLU 1 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1pd7A11 GLU 1 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 1pd7A11 SER 2 H 0.02 0.18 0.06 -0.55 8.46 8.16 1pd7A11 SER 2 HA 0.01 0.01 0.30 -0.75 4.49 4.06 1pd7A11 SER 2 HB2 0.03 0.02 -0.01 -0.04 3.95 3.94 1pd7A11 SER 2 HB3 0.03 -0.10 -0.13 -0.04 3.93 3.69 1pd7A11 ASP 3 H 0.01 0.04 0.16 -0.55 8.40 8.07 1pd7A11 ASP 3 HA 0.02 0.22 0.71 -0.75 4.63 4.84 1pd7A11 ASP 3 HB2 0.01 0.09 0.13 -0.04 2.71 2.89 1pd7A11 ASP 3 HB3 0.00 -0.09 0.17 -0.04 2.70 2.74 1pd7A11 SER 4 H 0.03 0.09 0.11 -0.55 8.46 8.14 1pd7A11 SER 4 HA 0.13 0.10 0.57 -0.75 4.49 4.53 1pd7A11 SER 4 HB2 0.30 -0.08 0.09 -0.04 3.95 4.22 1pd7A11 SER 4 HB3 0.03 0.10 0.07 -0.04 3.93 4.08 1pd7A11 VAL 5 H 0.09 0.41 0.27 -0.55 8.24 8.46 1pd7A11 VAL 5 HA 0.08 0.12 0.42 -0.75 4.13 3.99 1pd7A11 VAL 5 HB 0.05 -0.01 0.17 -0.04 2.12 2.29 1pd7A11 VAL 5 HG13 0.04 0.02 -0.09 -0.04 0.97 0.89 1pd7A11 VAL 5 HG23 0.04 0.08 -0.07 -0.04 0.95 0.96 1pd7A11 GLU 6 H 0.10 0.16 0.09 -0.55 8.60 8.40 1pd7A11 GLU 6 HA 0.04 0.13 0.43 -0.75 4.29 4.13 1pd7A11 GLU 6 HB2 -0.02 0.11 0.07 -0.04 2.09 2.21 1pd7A11 GLU 6 HB3 0.02 0.04 0.12 -0.04 1.99 2.13 1pd7A11 GLU 6 HG2 0.16 -0.20 0.06 -0.04 2.34 2.32 1pd7A11 GLU 6 HG3 -0.03 0.07 -0.18 -0.04 2.34 2.16 1pd7A11 PHE 7 H 0.29 0.04 -0.51 -0.55 8.34 7.60 1pd7A11 PHE 7 HA 0.10 0.14 0.61 -0.75 4.62 4.71 1pd7A11 PHE 7 HB2 0.05 0.04 0.06 -0.04 3.15 3.26 1pd7A11 PHE 7 HB3 0.05 0.03 -0.02 -0.04 3.06 3.08 1pd7A11 PHE 7 HD2 0.05 -0.06 0.01 -0.04 7.28 7.23 1pd7A11 PHE 7 HE2 0.04 0.03 -0.01 -0.04 7.38 7.40 1pd7A11 PHE 7 HZ 0.04 0.05 -0.01 -0.04 7.32 7.36 1pd7A11 ASN 8 H 0.18 0.29 -0.36 -0.55 8.53 8.09 1pd7A11 ASN 8 HA 0.14 0.00 0.38 -0.75 4.76 4.52 1pd7A11 ASN 8 HB2 0.09 0.14 0.19 -0.04 2.88 3.26 1pd7A11 ASN 8 HB3 0.08 -0.02 0.07 -0.04 2.79 2.89 1pd7A11 ASN 8 HD21 0.06 -0.01 0.00 -0.04 7.03 7.05 1pd7A11 ASN 8 HD22 0.06 -0.05 -0.03 -0.04 7.74 7.68 1pd7A11 ASN 9 H 0.11 0.49 -0.06 -0.55 8.53 8.52 1pd7A11 ASN 9 HA 0.12 0.03 0.57 -0.75 4.76 4.73 1pd7A11 ASN 9 HB2 0.07 0.07 0.09 -0.04 2.88 3.07 1pd7A11 ASN 9 HB3 0.06 0.02 0.01 -0.04 2.79 2.84 1pd7A11 ASN 9 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.91 1pd7A11 ASN 9 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.63 1pd7A11 ALA 10 H 0.17 0.29 -0.45 -0.55 8.40 7.85 1pd7A11 ALA 10 HA 0.36 0.07 0.68 -0.75 4.34 4.70 1pd7A11 ALA 10 HB3 0.05 0.04 0.13 -0.04 1.41 1.59 1pd7A11 ILE 11 H 0.15 0.62 0.09 -0.55 8.25 8.56 1pd7A11 ILE 11 HA 0.10 0.01 0.37 -0.75 4.18 3.91 1pd7A11 ILE 11 HB 0.11 0.07 0.18 -0.04 1.89 2.21 1pd7A11 ILE 11 HG12 0.17 0.12 -0.11 -0.04 1.49 1.64 1pd7A11 ILE 11 HG13 0.12 -0.03 -0.02 -0.04 1.21 1.24 1pd7A11 ILE 11 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 1pd7A11 ILE 11 HD13 0.16 -0.01 -0.00 -0.04 0.88 0.99 1pd7A11 SER 12 H 0.13 0.79 -0.02 -0.55 8.46 8.81 1pd7A11 SER 12 HA 0.09 -0.02 0.30 -0.75 4.49 4.11 1pd7A11 SER 12 HB2 0.10 0.13 0.14 -0.04 3.95 4.28 1pd7A11 SER 12 HB3 0.13 0.06 0.05 -0.04 3.93 4.13 1pd7A11 TYR 13 H 0.28 0.34 -0.50 -0.55 8.29 7.85 1pd7A11 TYR 13 HA 0.09 0.01 0.56 -0.75 4.56 4.46 1pd7A11 TYR 13 HB2 0.21 0.09 0.13 -0.04 3.06 3.45 1pd7A11 TYR 13 HB3 0.14 0.21 0.18 -0.04 2.98 3.47 1pd7A11 TYR 13 HD2 0.05 0.00 0.03 -0.04 7.15 7.19 1pd7A11 TYR 13 HE2 0.26 -0.07 -0.01 -0.04 6.85 7.00 1pd7A11 VAL 14 H 0.08 0.53 0.04 -0.55 8.24 8.35 1pd7A11 VAL 14 HA -0.05 -0.01 0.43 -0.75 4.13 3.74 1pd7A11 VAL 14 HB 0.06 0.09 0.16 -0.04 2.12 2.39 1pd7A11 VAL 14 HG13 0.14 -0.02 -0.04 -0.04 0.97 1.02 1pd7A11 VAL 14 HG23 -0.00 0.07 0.05 -0.04 0.95 1.02 1pd7A11 ASN 15 H 0.06 0.85 -0.03 -0.55 8.53 8.87 1pd7A11 ASN 15 HA 0.02 -0.01 0.48 -0.75 4.76 4.50 1pd7A11 ASN 15 HB2 0.06 0.14 0.03 -0.04 2.88 3.07 1pd7A11 ASN 15 HB3 0.03 0.05 -0.03 -0.04 2.79 2.81 1pd7A11 ASN 15 HD21 0.01 0.00 -0.08 -0.04 7.03 6.92 1pd7A11 ASN 15 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1pd7A11 LYS 16 H 0.03 0.47 -0.21 -0.55 8.42 8.16 1pd7A11 LYS 16 HA -0.03 -0.01 0.45 -0.75 4.32 3.97 1pd7A11 LYS 16 HB2 0.06 0.19 0.23 -0.04 1.87 2.31 1pd7A11 LYS 16 HB3 0.04 0.09 0.16 -0.04 1.79 2.03 1pd7A11 LYS 16 HG2 -0.07 -0.06 -0.02 -0.04 1.46 1.27 1pd7A11 LYS 16 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.45 1pd7A11 LYS 16 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 1pd7A11 LYS 16 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1pd7A11 LYS 16 HE2 0.05 -0.00 -0.00 -0.04 2.99 2.99 1pd7A11 LYS 16 HE3 0.13 0.06 0.00 -0.04 2.99 3.15 1pd7A11 ILE 17 H -0.09 0.56 -0.06 -0.55 8.25 8.11 1pd7A11 ILE 17 HA -0.23 -0.04 0.45 -0.75 4.18 3.61 1pd7A11 ILE 17 HB -0.02 0.13 0.21 -0.04 1.89 2.16 1pd7A11 ILE 17 HG12 -0.42 -0.07 0.02 -0.04 1.49 0.98 1pd7A11 ILE 17 HG13 -0.34 0.14 0.05 -0.04 1.21 1.02 1pd7A11 ILE 17 HG23 0.21 -0.01 -0.14 -0.04 0.93 0.95 1pd7A11 ILE 17 HD13 -0.59 -0.02 -0.08 -0.04 0.88 0.15 1pd7A11 LYS 18 H 0.03 0.70 -0.09 -0.55 8.42 8.50 1pd7A11 LYS 18 HA -0.09 -0.01 0.37 -0.75 4.32 3.84 1pd7A11 LYS 18 HB2 -0.04 0.15 0.18 -0.04 1.87 2.12 1pd7A11 LYS 18 HB3 -0.15 -0.05 -0.06 -0.04 1.79 1.49 1pd7A11 LYS 18 HG2 -0.58 -0.05 0.01 -0.04 1.46 0.79 1pd7A11 LYS 18 HG3 0.11 0.11 0.03 -0.04 1.46 1.67 1pd7A11 LYS 18 HD2 0.09 -0.05 -0.08 -0.04 1.69 1.62 1pd7A11 LYS 18 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 1pd7A11 LYS 18 HE2 -0.16 -0.01 -0.03 -0.04 2.99 2.75 1pd7A11 LYS 18 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1pd7A11 THR 19 H -0.05 0.53 -0.14 -0.55 8.28 8.07 1pd7A11 THR 19 HA -0.06 0.00 0.36 -0.75 4.39 3.94 1pd7A11 THR 19 HB -0.06 0.07 0.15 -0.04 4.32 4.45 1pd7A11 THR 19 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.06 1pd7A11 ARG 20 H -0.18 0.63 -0.03 -0.55 8.46 8.34 1pd7A11 ARG 20 HA -0.16 0.05 0.69 -0.75 4.34 4.16 1pd7A11 ARG 20 HB2 -0.65 0.05 0.14 -0.04 1.90 1.39 1pd7A11 ARG 20 HB3 -0.52 -0.06 0.03 -0.04 1.80 1.21 1pd7A11 ARG 20 HG2 -0.19 -0.04 0.03 -0.04 1.67 1.43 1pd7A11 ARG 20 HG3 -0.20 0.14 0.06 -0.04 1.67 1.63 1pd7A11 ARG 20 HD2 -0.38 -0.01 -0.04 -0.04 3.22 2.74 1pd7A11 ARG 20 HD3 -0.33 -0.02 -0.00 -0.04 3.22 2.83 1pd7A11 PHE 21 H -0.12 0.64 -0.09 -0.55 8.34 8.21 1pd7A11 PHE 21 HA 0.04 0.04 0.55 -0.75 4.62 4.49 1pd7A11 PHE 21 HB2 -0.01 0.15 0.14 -0.04 3.15 3.39 1pd7A11 PHE 21 HB3 0.06 0.02 0.20 -0.04 3.06 3.30 1pd7A11 PHE 21 HD2 -0.14 0.04 0.00 -0.04 7.28 7.14 1pd7A11 PHE 21 HE2 -0.93 0.01 -0.01 -0.04 7.38 6.41 1pd7A11 PHE 21 HZ -0.55 -0.03 -0.03 -0.04 7.32 6.67 1pd7A11 LEU 22 H 0.02 0.38 -0.72 -0.55 8.37 7.50 1pd7A11 LEU 22 HA 0.00 0.10 0.61 -0.75 4.35 4.31 1pd7A11 LEU 22 HB2 -0.02 0.01 0.09 -0.04 1.64 1.69 1pd7A11 LEU 22 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.56 1pd7A11 LEU 22 HG -0.04 0.21 0.03 -0.04 1.64 1.80 1pd7A11 LEU 22 HD13 -0.04 -0.03 0.06 -0.04 0.93 0.88 1pd7A11 LEU 22 HD23 -0.06 -0.04 -0.05 -0.04 0.89 0.70 1pd7A11 ASP 23 H 0.04 0.26 0.03 -0.55 8.40 8.18 1pd7A11 ASP 23 HA -0.08 0.13 0.68 -0.75 4.63 4.60 1pd7A11 ASP 23 HB2 0.01 0.06 0.16 -0.04 2.71 2.89 1pd7A11 ASP 23 HB3 -0.14 -0.00 0.13 -0.04 2.70 2.65 1pd7A11 HIS 24 H 0.15 0.16 -1.00 -0.55 8.41 7.17 1pd7A11 HIS 24 HA 0.04 0.13 0.55 -0.75 4.63 4.60 1pd7A11 HIS 24 HB2 0.26 -0.01 0.12 -0.04 3.26 3.59 1pd7A11 HIS 24 HB3 0.01 -0.11 0.18 -0.04 3.20 3.23 1pd7A11 HIS 24 HD2 0.12 -0.04 -0.20 -0.04 6.97 6.81 1pd7A11 HIS 24 HE1 0.03 -0.03 0.04 -0.04 7.75 7.74 1pd7A11 PRO 25 HA 0.10 0.23 0.28 -0.51 4.44 4.55 1pd7A11 PRO 25 HB2 0.04 -0.02 0.02 -0.04 2.28 2.28 1pd7A11 PRO 25 HB3 0.05 0.04 0.13 -0.04 2.02 2.19 1pd7A11 PRO 25 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1pd7A11 PRO 25 HG3 0.01 0.26 0.11 -0.04 2.03 2.37 1pd7A11 PRO 25 HD2 0.00 0.05 0.08 -0.04 3.68 3.77 1pd7A11 PRO 25 HD3 -0.02 0.20 -0.27 -0.04 3.65 3.51 1pd7A11 GLU 26 H 0.06 0.18 -0.27 -0.55 8.60 8.03 1pd7A11 GLU 26 HA 0.05 0.08 0.53 -0.75 4.29 4.19 1pd7A11 GLU 26 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 1pd7A11 GLU 26 HB3 0.03 0.04 0.08 -0.04 1.99 2.09 1pd7A11 GLU 26 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.33 1pd7A11 GLU 26 HG3 0.02 0.03 -0.15 -0.04 2.34 2.20 1pd7A11 ILE 27 H 0.01 0.46 -0.22 -0.55 8.25 7.95 1pd7A11 ILE 27 HA -0.10 0.01 0.49 -0.75 4.18 3.82 1pd7A11 ILE 27 HB -0.41 0.22 0.20 -0.04 1.89 1.86 1pd7A11 ILE 27 HG12 -0.49 0.05 0.09 -0.04 1.49 1.11 1pd7A11 ILE 27 HG13 -0.45 0.07 0.06 -0.04 1.21 0.84 1pd7A11 ILE 27 HG23 -0.94 -0.01 -0.10 -0.04 0.93 -0.17 1pd7A11 ILE 27 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 1pd7A11 TYR 28 H 0.15 0.29 -0.15 -0.55 8.29 8.03 1pd7A11 TYR 28 HA 0.15 0.02 0.34 -0.75 4.56 4.32 1pd7A11 TYR 28 HB2 0.08 0.09 0.11 -0.04 3.06 3.29 1pd7A11 TYR 28 HB3 0.05 0.15 0.14 -0.04 2.98 3.28 1pd7A11 TYR 28 HD2 0.09 0.01 -0.08 -0.04 7.15 7.13 1pd7A11 TYR 28 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1pd7A11 ARG 29 H 0.10 0.28 -0.23 -0.55 8.46 8.06 1pd7A11 ARG 29 HA -0.07 0.06 0.64 -0.75 4.34 4.21 1pd7A11 ARG 29 HB2 0.04 0.04 0.17 -0.04 1.90 2.11 1pd7A11 ARG 29 HB3 0.01 -0.02 -0.01 -0.04 1.80 1.75 1pd7A11 ARG 29 HG2 0.04 -0.01 0.02 -0.04 1.67 1.68 1pd7A11 ARG 29 HG3 0.03 -0.02 0.05 -0.04 1.67 1.68 1pd7A11 ARG 29 HD2 0.19 -0.04 -0.08 -0.04 3.22 3.25 1pd7A11 ARG 29 HD3 0.11 0.04 -0.00 -0.04 3.22 3.32 1pd7A11 SER 30 H 0.01 0.69 0.02 -0.55 8.46 8.63 1pd7A11 SER 30 HA -0.01 -0.01 0.33 -0.75 4.49 4.04 1pd7A11 SER 30 HB2 -0.01 0.05 0.14 -0.04 3.95 4.08 1pd7A11 SER 30 HB3 -0.03 0.03 0.17 -0.04 3.93 4.06 1pd7A11 PHE 31 H 0.09 0.74 -0.06 -0.55 8.34 8.56 1pd7A11 PHE 31 HA -0.20 -0.04 0.39 -0.75 4.62 4.02 1pd7A11 PHE 31 HB2 -0.00 0.04 0.10 -0.04 3.15 3.25 1pd7A11 PHE 31 HB3 -0.12 0.13 0.10 -0.04 3.06 3.13 1pd7A11 PHE 31 HD2 -0.11 -0.00 0.01 -0.04 7.28 7.14 1pd7A11 PHE 31 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1pd7A11 PHE 31 HZ 0.00 0.00 -0.06 -0.04 7.32 7.23 1pd7A11 LEU 32 H -0.23 0.39 -0.24 -0.55 8.37 7.74 1pd7A11 LEU 32 HA -0.65 0.02 0.39 -0.75 4.35 3.35 1pd7A11 LEU 32 HB2 -0.34 0.05 -0.03 -0.04 1.64 1.28 1pd7A11 LEU 32 HB3 -0.68 -0.05 0.06 -0.04 1.64 0.94 1pd7A11 LEU 32 HG -0.44 0.20 0.16 -0.04 1.64 1.51 1pd7A11 LEU 32 HD13 -0.36 -0.01 0.05 -0.04 0.93 0.58 1pd7A11 LEU 32 HD23 -0.66 -0.03 -0.00 -0.04 0.89 0.15 1pd7A11 GLU 33 H -0.09 0.43 -0.08 -0.55 8.60 8.31 1pd7A11 GLU 33 HA 0.23 -0.00 0.54 -0.75 4.29 4.30 1pd7A11 GLU 33 HB2 -0.00 0.17 0.15 -0.04 2.09 2.36 1pd7A11 GLU 33 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 1pd7A11 GLU 33 HG2 0.08 -0.05 0.06 -0.04 2.34 2.39 1pd7A11 GLU 33 HG3 0.01 0.20 -0.01 -0.04 2.34 2.50 1pd7A11 ILE 34 H -0.05 0.48 -0.22 -0.55 8.25 7.91 1pd7A11 ILE 34 HA 0.01 0.00 0.50 -0.75 4.18 3.94 1pd7A11 ILE 34 HB -0.01 0.23 0.22 -0.04 1.89 2.29 1pd7A11 ILE 34 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.40 1pd7A11 ILE 34 HG13 -0.02 0.11 0.08 -0.04 1.21 1.34 1pd7A11 ILE 34 HG23 0.01 -0.04 0.06 -0.04 0.93 0.92 1pd7A11 ILE 34 HD13 -0.07 -0.05 -0.11 -0.04 0.88 0.61 1pd7A11 LEU 35 H -0.16 0.40 0.04 -0.55 8.37 8.11 1pd7A11 LEU 35 HA -0.03 0.01 0.48 -0.75 4.35 4.05 1pd7A11 LEU 35 HB2 -0.32 0.06 0.06 -0.04 1.64 1.40 1pd7A11 LEU 35 HB3 -0.18 -0.03 0.12 -0.04 1.64 1.50 1pd7A11 LEU 35 HG -0.37 0.15 0.08 -0.04 1.64 1.46 1pd7A11 LEU 35 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.79 1pd7A11 LEU 35 HD23 0.18 -0.03 -0.02 -0.04 0.89 0.98 1pd7A11 HIS 36 H -0.14 0.72 -0.19 -0.55 8.41 8.25 1pd7A11 HIS 36 HA -0.01 -0.02 0.64 -0.75 4.63 4.48 1pd7A11 HIS 36 HB2 -0.03 0.19 0.18 -0.04 3.26 3.55 1pd7A11 HIS 36 HB3 -0.02 -0.08 0.05 -0.04 3.20 3.11 1pd7A11 HIS 36 HD2 -0.04 -0.05 0.02 -0.04 6.97 6.85 1pd7A11 HIS 36 HE1 -0.09 -0.01 -0.09 -0.04 7.75 7.52 1pd7A11 THR 37 H 0.09 0.47 -0.17 -0.55 8.28 8.12 1pd7A11 THR 37 HA 0.05 -0.02 0.46 -0.75 4.39 4.13 1pd7A11 THR 37 HB 0.06 0.25 0.25 -0.04 4.32 4.83 1pd7A11 THR 37 HG23 0.05 -0.03 -0.05 -0.04 1.22 1.15 1pd7A11 TYR 38 H 0.17 0.22 -0.43 -0.55 8.29 7.69 1pd7A11 TYR 38 HA -0.01 -0.07 0.61 -0.75 4.56 4.33 1pd7A11 TYR 38 HB2 -0.00 -0.04 0.12 -0.04 3.06 3.09 1pd7A11 TYR 38 HB3 -0.02 0.23 0.21 -0.04 2.98 3.36 1pd7A11 TYR 38 HD2 -0.02 -0.02 -0.15 -0.04 7.15 6.92 1pd7A11 TYR 38 HE2 -0.05 -0.00 -0.10 -0.04 6.85 6.66 1pd7A11 GLN 39 H 0.19 0.58 0.08 -0.55 8.47 8.77 1pd7A11 GLN 39 HA 0.12 0.06 0.29 -0.75 4.36 4.07 1pd7A11 GLN 39 HB2 0.13 0.12 0.16 -0.04 2.15 2.52 1pd7A11 GLN 39 HB3 0.10 -0.02 0.10 -0.04 2.02 2.16 1pd7A11 GLN 39 HG2 0.13 -0.01 0.00 -0.04 2.40 2.48 1pd7A11 GLN 39 HG3 0.06 -0.02 -0.01 -0.04 2.39 2.38 1pd7A11 GLN 39 HE21 0.06 -0.02 0.03 -0.04 6.97 7.01 1pd7A11 GLN 39 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 1pd7A11 LYS 40 H 0.07 0.70 0.12 -0.55 8.42 8.76 1pd7A11 LYS 40 HA 0.01 0.07 0.39 -0.75 4.32 4.04 1pd7A11 LYS 40 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 1pd7A11 LYS 40 HB3 -0.02 -0.01 -0.04 -0.04 1.79 1.68 1pd7A11 LYS 40 HG2 0.10 -0.02 0.16 -0.04 1.46 1.67 1pd7A11 LYS 40 HG3 -0.07 -0.03 0.02 -0.04 1.46 1.34 1pd7A11 LYS 40 HD2 -0.08 -0.02 -0.00 -0.04 1.69 1.55 1pd7A11 LYS 40 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 1pd7A11 LYS 40 HE2 0.04 0.04 -0.16 -0.04 2.99 2.87 1pd7A11 LYS 40 HE3 0.10 -0.03 -0.04 -0.04 2.99 2.99 1pd7A11 GLU 41 H -0.01 0.23 -0.03 -0.55 8.60 8.24 1pd7A11 GLU 41 HA -0.07 0.02 0.31 -0.75 4.29 3.79 1pd7A11 GLU 41 HB2 -0.06 0.21 0.10 -0.04 2.09 2.30 1pd7A11 GLU 41 HB3 -0.07 -0.02 0.02 -0.04 1.99 1.87 1pd7A11 GLU 41 HG2 -0.00 -0.05 0.08 -0.04 2.34 2.32 1pd7A11 GLU 41 HG3 -0.00 0.01 0.10 -0.04 2.34 2.41 1pd7A11 GLN 42 H -0.13 0.23 -0.37 -0.55 8.47 7.66 1pd7A11 GLN 42 HA -0.39 0.03 0.42 -0.75 4.36 3.66 1pd7A11 GLN 42 HB2 -0.15 0.20 0.15 -0.04 2.15 2.31 1pd7A11 GLN 42 HB3 -0.11 0.06 0.22 -0.04 2.02 2.15 1pd7A11 GLN 42 HG2 -0.19 -0.00 0.13 -0.04 2.40 2.29 1pd7A11 GLN 42 HG3 -0.12 -0.05 0.05 -0.04 2.39 2.23 1pd7A11 GLN 42 HE21 -0.17 0.51 0.15 -0.04 6.97 7.42 1pd7A11 GLN 42 HE22 -0.08 0.13 0.08 -0.04 7.69 7.79 1pd7A11 LEU 43 H -0.11 0.52 -0.44 -0.55 8.37 7.79 1pd7A11 LEU 43 HA -0.00 0.13 0.60 -0.75 4.35 4.32 1pd7A11 LEU 43 HB2 -0.01 0.21 0.26 -0.04 1.64 2.05 1pd7A11 LEU 43 HB3 0.01 -0.08 0.21 -0.04 1.64 1.73 1pd7A11 LEU 43 HG 0.02 0.01 0.04 -0.04 1.64 1.67 1pd7A11 LEU 43 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 1pd7A11 LEU 43 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 1pd7A11 HIS 44 H -0.19 0.25 -0.78 -0.55 8.41 7.14 1pd7A11 HIS 44 HA 0.01 0.14 0.77 -0.75 4.63 4.79 1pd7A11 HIS 44 HB2 0.00 -0.07 0.18 -0.04 3.26 3.33 1pd7A11 HIS 44 HB3 0.00 0.01 0.05 -0.04 3.20 3.22 1pd7A11 HIS 44 HD2 0.01 0.01 -0.18 -0.04 6.97 6.76 1pd7A11 HIS 44 HE1 -0.00 -0.07 0.01 -0.04 7.75 7.64 1pd7A11 THR 45 H 0.08 0.42 -0.60 -0.55 8.28 7.64 1pd7A11 THR 45 HA 0.06 0.05 0.60 -0.75 4.39 4.34 1pd7A11 THR 45 HB 0.11 0.07 -0.02 -0.04 4.32 4.44 1pd7A11 THR 45 HG23 0.07 0.05 0.05 -0.04 1.22 1.35 1pd7A11 LYS 46 H 0.02 0.12 0.07 -0.55 8.42 8.07 1pd7A11 LYS 46 HA 0.02 0.05 0.27 -0.75 4.32 3.91 1pd7A11 LYS 46 HB2 -0.00 0.01 0.14 -0.04 1.87 1.98 1pd7A11 LYS 46 HB3 -0.00 -0.10 0.13 -0.04 1.79 1.78 1pd7A11 LYS 46 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 1pd7A11 LYS 46 HG3 0.00 0.06 -0.14 -0.04 1.46 1.34 1pd7A11 LYS 46 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1pd7A11 LYS 46 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1pd7A11 LYS 46 HE2 0.00 0.02 -0.03 -0.04 2.99 2.93 1pd7A11 LYS 46 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1pd7A11 GLY 47 H 0.01 0.06 0.04 -0.55 8.43 7.98 1pd7A11 GLY 47 HA2 0.02 0.23 0.69 -0.51 4.01 4.44 1pd7A11 GLY 47 HA3 0.02 -0.05 0.41 -0.51 4.01 3.88 1pd7A11 ARG 48 H 0.03 0.42 -0.02 -0.55 8.46 8.33 1pd7A11 ARG 48 HA 0.04 0.22 0.94 -0.75 4.34 4.78 1pd7A11 ARG 48 HB2 -0.01 0.06 -0.09 -0.04 1.90 1.82 1pd7A11 ARG 48 HB3 -0.02 -0.07 -0.18 -0.04 1.80 1.50 1pd7A11 ARG 48 HG2 0.00 -0.05 -0.15 -0.04 1.67 1.43 1pd7A11 ARG 48 HG3 0.03 0.04 -0.10 -0.04 1.67 1.60 1pd7A11 ARG 48 HD2 -0.22 0.03 -0.10 -0.04 3.22 2.90 1pd7A11 ARG 48 HD3 -0.09 -0.05 -0.09 -0.04 3.22 2.95 1pd7A11 PRO 49 HA 0.08 0.17 0.82 -0.51 4.44 5.00 1pd7A11 PRO 49 HB2 0.09 0.00 0.02 -0.04 2.28 2.36 1pd7A11 PRO 49 HB3 0.07 0.04 0.10 -0.04 2.02 2.19 1pd7A11 PRO 49 HG2 0.10 -0.00 0.16 -0.04 2.03 2.25 1pd7A11 PRO 49 HG3 0.08 0.01 0.08 -0.04 2.03 2.16 1pd7A11 PRO 49 HD2 0.08 0.07 0.26 -0.04 3.68 4.05 1pd7A11 PRO 49 HD3 0.06 0.17 0.05 -0.04 3.65 3.89 1pd7A11 PHE 50 H 0.10 0.40 0.17 -0.55 8.34 8.46 1pd7A11 PHE 50 HA -0.01 0.08 0.60 -0.75 4.62 4.54 1pd7A11 PHE 50 HB2 -0.00 0.01 -0.55 -0.04 3.15 2.56 1pd7A11 PHE 50 HB3 -0.02 0.04 -0.13 -0.04 3.06 2.91 1pd7A11 PHE 50 HD2 -0.01 0.10 0.02 -0.04 7.28 7.36 1pd7A11 PHE 50 HE2 -0.00 -0.00 0.02 -0.04 7.38 7.35 1pd7A11 PHE 50 HZ -0.00 -0.02 0.02 -0.04 7.32 7.28 1pd7A11 ARG 51 H -0.88 0.15 0.08 -0.55 8.46 7.27 1pd7A11 ARG 51 HA -0.30 -0.03 0.41 -0.75 4.34 3.68 1pd7A11 ARG 51 HB2 -0.11 0.12 0.31 -0.04 1.90 2.18 1pd7A11 ARG 51 HB3 -0.10 0.15 0.10 -0.04 1.80 1.90 1pd7A11 ARG 51 HG2 0.13 -0.05 -0.01 -0.04 1.67 1.70 1pd7A11 ARG 51 HG3 0.24 -0.09 -0.30 -0.04 1.67 1.49 1pd7A11 ARG 51 HD2 0.04 0.10 0.01 -0.04 3.22 3.33 1pd7A11 ARG 51 HD3 0.03 -0.00 0.02 -0.04 3.22 3.22 1pd7A11 GLY 52 H -0.39 0.44 0.26 -0.55 8.43 8.20 1pd7A11 GLY 52 HA2 -0.93 0.17 0.38 -0.51 4.01 3.13 1pd7A11 GLY 52 HA3 -1.31 0.05 0.66 -0.51 4.01 2.90 1pd7A11 MET 53 H -0.18 0.04 -0.01 -0.55 8.47 7.76 1pd7A11 MET 53 HA -0.07 0.23 0.58 -0.75 4.52 4.51 1pd7A11 MET 53 HB2 -0.01 -0.02 0.18 -0.04 2.15 2.26 1pd7A11 MET 53 HB3 -0.04 0.12 0.07 -0.04 2.03 2.15 1pd7A11 MET 53 HG2 0.06 -0.08 0.09 -0.04 2.63 2.66 1pd7A11 MET 53 HG3 0.02 0.04 0.03 -0.04 2.56 2.62 1pd7A11 MET 53 HE3 0.23 -0.01 -0.11 -0.04 2.10 2.17 1pd7A11 SER 54 H 0.03 0.16 0.11 -0.55 8.46 8.21 1pd7A11 SER 54 HA 0.03 0.14 0.67 -0.75 4.49 4.58 1pd7A11 SER 54 HB2 0.06 -0.03 0.21 -0.04 3.95 4.15 1pd7A11 SER 54 HB3 0.05 -0.05 0.06 -0.04 3.93 3.95 1pd7A11 GLU 55 H 0.07 0.33 0.24 -0.55 8.60 8.69 1pd7A11 GLU 55 HA 0.16 0.07 0.51 -0.75 4.29 4.28 1pd7A11 GLU 55 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 1pd7A11 GLU 55 HB3 0.13 0.12 0.15 -0.04 1.99 2.34 1pd7A11 GLU 55 HG2 0.01 -0.10 0.08 -0.04 2.34 2.28 1pd7A11 GLU 55 HG3 -0.01 0.10 0.07 -0.04 2.34 2.46 1pd7A11 GLU 56 H 0.05 0.12 -0.13 -0.55 8.60 8.10 1pd7A11 GLU 56 HA 0.12 0.16 0.58 -0.75 4.29 4.39 1pd7A11 GLU 56 HB2 0.05 -0.01 0.02 -0.04 2.09 2.12 1pd7A11 GLU 56 HB3 0.10 0.03 0.03 -0.04 1.99 2.11 1pd7A11 GLU 56 HG2 -0.09 0.06 0.00 -0.04 2.34 2.27 1pd7A11 GLU 56 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1pd7A11 GLU 57 H 0.12 0.43 -0.45 -0.55 8.60 8.15 1pd7A11 GLU 57 HA 0.09 0.13 0.66 -0.75 4.29 4.41 1pd7A11 GLU 57 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 1pd7A11 GLU 57 HB3 0.06 -0.05 0.09 -0.04 1.99 2.05 1pd7A11 GLU 57 HG2 0.08 0.10 0.03 -0.04 2.34 2.51 1pd7A11 GLU 57 HG3 0.06 0.01 -0.28 -0.04 2.34 2.08 1pd7A11 VAL 58 H 0.14 0.34 -0.04 -0.55 8.24 8.13 1pd7A11 VAL 58 HA 0.09 0.07 0.41 -0.75 4.13 3.95 1pd7A11 VAL 58 HB 0.18 0.05 0.09 -0.04 2.12 2.40 1pd7A11 VAL 58 HG13 0.04 0.05 -0.03 -0.04 0.97 0.99 1pd7A11 VAL 58 HG23 0.07 0.01 -0.08 -0.04 0.95 0.92 1pd7A11 PHE 59 H 0.31 0.37 -0.23 -0.55 8.34 8.24 1pd7A11 PHE 59 HA 0.15 0.04 0.56 -0.75 4.62 4.61 1pd7A11 PHE 59 HB2 0.25 0.08 0.07 -0.04 3.15 3.51 1pd7A11 PHE 59 HB3 0.09 0.01 0.13 -0.04 3.06 3.26 1pd7A11 PHE 59 HD2 0.17 0.05 -0.05 -0.04 7.28 7.41 1pd7A11 PHE 59 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 1pd7A11 PHE 59 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.22 1pd7A11 THR 60 H 0.20 0.56 -0.19 -0.55 8.28 8.31 1pd7A11 THR 60 HA -0.16 -0.01 0.26 -0.75 4.39 3.73 1pd7A11 THR 60 HB 0.10 0.19 0.27 -0.04 4.32 4.84 1pd7A11 THR 60 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 1pd7A11 GLU 61 H -0.06 0.50 -0.27 -0.55 8.60 8.23 1pd7A11 GLU 61 HA -0.11 0.08 0.67 -0.75 4.29 4.18 1pd7A11 GLU 61 HB2 -0.05 0.05 0.13 -0.04 2.09 2.18 1pd7A11 GLU 61 HB3 -0.08 -0.02 0.05 -0.04 1.99 1.90 1pd7A11 GLU 61 HG2 -0.04 -0.02 -0.03 -0.04 2.34 2.21 1pd7A11 GLU 61 HG3 -0.01 0.07 0.03 -0.04 2.34 2.38 1pd7A11 VAL 62 H -0.23 0.40 -0.03 -0.55 8.24 7.83 1pd7A11 VAL 62 HA -0.56 -0.03 0.32 -0.75 4.13 3.10 1pd7A11 VAL 62 HB -0.55 0.16 0.20 -0.04 2.12 1.89 1pd7A11 VAL 62 HG13 -1.51 -0.03 -0.05 -0.04 0.97 -0.66 1pd7A11 VAL 62 HG23 -0.06 0.01 0.15 -0.04 0.95 1.00 1pd7A11 ALA 63 H -0.52 0.55 -0.53 -0.55 8.40 7.36 1pd7A11 ALA 63 HA -0.44 -0.03 0.30 -0.75 4.34 3.42 1pd7A11 ALA 63 HB3 -0.66 0.04 -0.06 -0.04 1.41 0.69 1pd7A11 ASN 64 H -0.25 0.64 -0.16 -0.55 8.53 8.21 1pd7A11 ASN 64 HA -0.11 0.06 0.62 -0.75 4.76 4.58 1pd7A11 ASN 64 HB2 -0.07 -0.05 0.12 -0.04 2.88 2.83 1pd7A11 ASN 64 HB3 -0.11 0.07 0.15 -0.04 2.79 2.86 1pd7A11 ASN 64 HD21 -0.10 0.08 0.20 -0.04 7.03 7.17 1pd7A11 ASN 64 HD22 -0.08 -0.11 0.06 -0.04 7.74 7.57 1pd7A11 LEU 65 H -0.23 0.30 -0.12 -0.55 8.37 7.78 1pd7A11 LEU 65 HA -0.11 0.02 0.49 -0.75 4.35 4.01 1pd7A11 LEU 65 HB2 -0.43 0.20 0.14 -0.04 1.64 1.51 1pd7A11 LEU 65 HB3 -0.11 -0.05 -0.00 -0.04 1.64 1.43 1pd7A11 LEU 65 HG -0.12 -0.03 0.00 -0.04 1.64 1.46 1pd7A11 LEU 65 HD13 -0.18 -0.03 -0.20 -0.04 0.93 0.48 1pd7A11 LEU 65 HD23 -0.13 -0.02 -0.04 -0.04 0.89 0.67 1pd7A11 PHE 66 H -0.10 0.39 -0.26 -0.55 8.34 7.82 1pd7A11 PHE 66 HA 0.12 0.12 0.46 -0.75 4.62 4.57 1pd7A11 PHE 66 HB2 -0.16 0.05 0.03 -0.04 3.15 3.03 1pd7A11 PHE 66 HB3 -0.01 -0.08 0.17 -0.04 3.06 3.10 1pd7A11 PHE 66 HD2 -0.30 -0.08 -0.22 -0.04 7.28 6.64 1pd7A11 PHE 66 HE2 -0.60 -0.02 -0.07 -0.04 7.38 6.66 1pd7A11 PHE 66 HZ -2.14 -0.01 -0.04 -0.04 7.32 5.08 1pd7A11 ARG 67 H 0.02 0.23 -0.70 -0.55 8.46 7.45 1pd7A11 ARG 67 HA -0.01 0.01 0.10 -0.75 4.34 3.69 1pd7A11 ARG 67 HB2 -0.03 -0.08 0.10 -0.04 1.90 1.84 1pd7A11 ARG 67 HB3 -0.05 0.15 0.18 -0.04 1.80 2.04 1pd7A11 ARG 67 HG2 -0.02 -0.02 0.07 -0.04 1.67 1.66 1pd7A11 ARG 67 HG3 -0.01 -0.07 -0.10 -0.04 1.67 1.45 1pd7A11 ARG 67 HD2 -0.04 0.26 0.12 -0.04 3.22 3.52 1pd7A11 ARG 67 HD3 -0.02 -0.07 0.03 -0.04 3.22 3.12 1pd7A11 GLY 68 H 0.01 0.13 0.09 -0.55 8.43 8.11 1pd7A11 GLY 68 HA2 0.01 -0.03 0.42 -0.51 4.01 3.90 1pd7A11 GLY 68 HA3 0.00 0.19 0.78 -0.51 4.01 4.47 1pd7A11 GLN 69 H 0.03 0.68 -0.27 -0.55 8.47 8.36 1pd7A11 GLN 69 HA -0.01 0.07 0.73 -0.75 4.36 4.41 1pd7A11 GLN 69 HB2 0.00 0.16 0.25 -0.04 2.15 2.52 1pd7A11 GLN 69 HB3 -0.07 -0.15 0.12 -0.04 2.02 1.88 1pd7A11 GLN 69 HG2 -0.06 -0.03 -0.05 -0.04 2.40 2.22 1pd7A11 GLN 69 HG3 -0.02 0.15 -0.11 -0.04 2.39 2.37 1pd7A11 GLN 69 HE21 -0.00 0.10 -0.06 -0.04 6.97 6.97 1pd7A11 GLN 69 HE22 -0.26 -0.01 -0.04 -0.04 7.69 7.34 1pd7A11 GLU 70 H 0.02 0.47 0.08 -0.55 8.60 8.63 1pd7A11 GLU 70 HA 0.07 0.04 0.26 -0.75 4.29 3.92 1pd7A11 GLU 70 HB2 0.03 0.04 0.06 -0.04 2.09 2.19 1pd7A11 GLU 70 HB3 0.06 0.02 0.05 -0.04 1.99 2.07 1pd7A11 GLU 70 HG2 0.06 -0.03 -0.09 -0.04 2.34 2.23 1pd7A11 GLU 70 HG3 0.03 0.13 -0.04 -0.04 2.34 2.42 1pd7A11 ASP 71 H 0.02 0.11 -0.26 -0.55 8.40 7.72 1pd7A11 ASP 71 HA 0.03 0.08 0.42 -0.75 4.63 4.40 1pd7A11 ASP 71 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.66 1pd7A11 ASP 71 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 1pd7A11 LEU 72 H 0.06 0.31 -0.18 -0.55 8.37 8.01 1pd7A11 LEU 72 HA 0.28 0.08 0.43 -0.75 4.35 4.39 1pd7A11 LEU 72 HB2 0.16 0.13 0.14 -0.04 1.64 2.02 1pd7A11 LEU 72 HB3 0.22 0.01 0.03 -0.04 1.64 1.86 1pd7A11 LEU 72 HG -0.10 -0.04 0.04 -0.04 1.64 1.50 1pd7A11 LEU 72 HD13 -0.63 0.02 0.01 -0.04 0.93 0.29 1pd7A11 LEU 72 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1pd7A11 LEU 73 H 0.16 0.27 -0.08 -0.55 8.37 8.17 1pd7A11 LEU 73 HA 0.26 0.03 0.32 -0.75 4.35 4.20 1pd7A11 LEU 73 HB2 0.17 0.05 0.03 -0.04 1.64 1.84 1pd7A11 LEU 73 HB3 0.36 0.02 -0.00 -0.04 1.64 1.98 1pd7A11 LEU 73 HG 0.02 0.01 -0.07 -0.04 1.64 1.56 1pd7A11 LEU 73 HD13 -0.26 -0.00 -0.12 -0.04 0.93 0.51 1pd7A11 LEU 73 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 1pd7A11 SER 74 H 0.11 0.34 -0.53 -0.55 8.46 7.84 1pd7A11 SER 74 HA 0.06 0.06 0.52 -0.75 4.49 4.37 1pd7A11 SER 74 HB2 0.03 0.16 0.16 -0.04 3.95 4.25 1pd7A11 SER 74 HB3 0.01 -0.05 0.02 -0.04 3.93 3.88 1pd7A11 GLU 75 H -0.01 0.40 -0.05 -0.55 8.60 8.40 1pd7A11 GLU 75 HA -0.11 0.08 0.63 -0.75 4.29 4.14 1pd7A11 GLU 75 HB2 -0.41 0.08 0.17 -0.04 2.09 1.89 1pd7A11 GLU 75 HB3 -0.38 -0.02 0.08 -0.04 1.99 1.63 1pd7A11 GLU 75 HG2 -0.06 -0.02 0.03 -0.04 2.34 2.25 1pd7A11 GLU 75 HG3 -0.03 0.05 0.05 -0.04 2.34 2.38 1pd7A11 PHE 76 H 0.11 0.50 -0.14 -0.55 8.34 8.26 1pd7A11 PHE 76 HA 0.25 0.01 0.45 -0.75 4.62 4.58 1pd7A11 PHE 76 HB2 0.28 0.04 0.01 -0.04 3.15 3.45 1pd7A11 PHE 76 HB3 0.20 0.18 0.07 -0.04 3.06 3.47 1pd7A11 PHE 76 HD2 0.41 0.03 -0.06 -0.04 7.28 7.62 1pd7A11 PHE 76 HE2 0.27 -0.04 -0.07 -0.04 7.38 7.50 1pd7A11 PHE 76 HZ 0.07 -0.00 -0.17 -0.04 7.32 7.18 1pd7A11 GLY 77 H 0.13 0.31 -0.62 -0.55 8.43 7.70 1pd7A11 GLY 77 HA2 -0.01 -0.00 0.23 -0.51 4.01 3.71 1pd7A11 GLY 77 HA3 -0.00 0.12 0.27 -0.51 4.01 3.89 1pd7A11 GLN 78 H -0.16 0.33 -0.50 -0.55 8.47 7.60 1pd7A11 GLN 78 HA -0.22 0.05 0.46 -0.75 4.36 3.89 1pd7A11 GLN 78 HB2 -0.93 0.08 0.06 -0.04 2.15 1.31 1pd7A11 GLN 78 HB3 -0.51 -0.08 0.02 -0.04 2.02 1.41 1pd7A11 GLN 78 HG2 -0.19 -0.05 0.02 -0.04 2.40 2.14 1pd7A11 GLN 78 HG3 -0.19 0.06 0.09 -0.04 2.39 2.31 1pd7A11 GLN 78 HE21 -0.25 0.43 0.15 -0.04 6.97 7.26 1pd7A11 GLN 78 HE22 -0.09 -0.07 0.03 -0.04 7.69 7.52 1pd7A11 PHE 79 H -0.19 0.32 -0.16 -0.55 8.34 7.77 1pd7A11 PHE 79 HA -0.13 0.04 0.48 -0.75 4.62 4.26 1pd7A11 PHE 79 HB2 -0.34 0.13 0.08 -0.04 3.15 2.98 1pd7A11 PHE 79 HB3 -0.20 -0.08 0.08 -0.04 3.06 2.82 1pd7A11 PHE 79 HD2 -0.09 0.03 0.06 -0.04 7.28 7.25 1pd7A11 PHE 79 HE2 -0.11 -0.01 -0.05 -0.04 7.38 7.16 1pd7A11 PHE 79 HZ 0.05 0.02 -0.19 -0.04 7.32 7.16 1pd7A11 LEU 80 H -0.13 0.11 -0.47 -0.55 8.37 7.32 1pd7A11 LEU 80 HA -0.13 0.03 0.69 -0.75 4.35 4.19 1pd7A11 LEU 80 HB2 -0.11 0.10 -0.02 -0.04 1.64 1.57 1pd7A11 LEU 80 HB3 -0.11 -0.01 0.08 -0.04 1.64 1.55 1pd7A11 LEU 80 HG -0.42 0.15 -0.16 -0.04 1.64 1.17 1pd7A11 LEU 80 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.77 1pd7A11 LEU 80 HD23 -0.25 -0.03 -0.07 -0.04 0.89 0.50 1pd7A11 PRO 81 HA -0.06 0.10 0.68 -0.51 4.44 4.65 1pd7A11 PRO 81 HB2 -0.05 0.08 -0.05 -0.04 2.28 2.22 1pd7A11 PRO 81 HB3 -0.04 -0.10 0.05 -0.04 2.02 1.89 1pd7A11 PRO 81 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.01 1pd7A11 PRO 81 HG3 -0.04 0.07 0.02 -0.04 2.03 2.03 1pd7A11 PRO 81 HD2 -0.06 0.05 0.19 -0.04 3.68 3.82 1pd7A11 PRO 81 HD3 -0.05 0.18 0.12 -0.04 3.65 3.86 1pd7A11 GLU 82 H -0.05 0.07 0.10 -0.55 8.60 8.17 1pd7A11 GLU 82 HA -0.06 0.21 0.36 -0.75 4.29 4.04 1pd7A11 GLU 82 HB2 -0.04 0.01 0.03 -0.04 2.09 2.05 1pd7A11 GLU 82 HB3 -0.05 0.06 0.10 -0.04 1.99 2.05 1pd7A11 GLU 82 HG2 -0.04 -0.09 0.09 -0.04 2.34 2.26 1pd7A11 GLU 82 HG3 -0.03 -0.01 -0.08 -0.04 2.34 2.17 1pd7A11 ALA 83 H -0.04 -0.07 -0.29 -0.55 8.40 7.45 1pd7A11 ALA 83 HA -0.04 0.18 0.59 -0.75 4.34 4.31 1pd7A11 ALA 83 HB3 -0.03 0.04 -0.05 -0.04 1.41 1.34 1pd7A11 LYS 84 H -0.02 0.26 -0.11 -0.55 8.42 7.99 1pd7A11 LYS 84 HA -0.03 0.07 0.40 -0.75 4.32 4.02 1pd7A11 LYS 84 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.81 1pd7A11 LYS 84 HB3 -0.01 -0.00 0.16 -0.04 1.79 1.89 1pd7A11 LYS 84 HG2 -0.03 0.23 0.03 -0.04 1.46 1.65 1pd7A11 LYS 84 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.37 1pd7A11 LYS 84 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1pd7A11 LYS 84 HD3 -0.02 -0.01 0.09 -0.04 1.68 1.70 1pd7A11 LYS 84 HE2 -0.02 0.02 0.05 -0.04 2.99 3.00 1pd7A11 LYS 84 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1pd7A11 ARG 85 H -0.02 0.08 -0.07 -0.55 8.46 7.90 1pd7A11 ARG 85 HA -0.02 0.06 0.19 -0.75 4.34 3.82 1pd7A11 ARG 85 HB2 -0.01 0.19 0.01 -0.04 1.90 2.05 1pd7A11 ARG 85 HB3 -0.01 0.03 0.09 -0.04 1.80 1.87 1pd7A11 ARG 85 HG2 -0.01 -0.06 -0.13 -0.04 1.67 1.43 1pd7A11 ARG 85 HG3 -0.00 0.04 -0.05 -0.04 1.67 1.62 1pd7A11 ARG 85 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 1pd7A11 ARG 85 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17