============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 1 0.900 2.803 16.936 -5.714 -99.200 -91.000 HIS 2 0.900 9.485 13.900 -5.700 -99.200 -91.000 HIS 6 0.900 8.747 11.239 -9.760 -99.200 -91.000 PHE 7 1.000 4.988 9.685 -19.148 -99.200 -91.000 PHE 13 1.000 1.154 0.880 -7.979 -99.200 -91.000 HIS 27 0.900 -1.611 1.791 9.102 -99.200 -91.000 PHE 37 1.000 -3.941 3.127 1.272 -99.200 -91.000 TRP 38 1.040 -9.146 5.728 -4.582 -99.200 -91.000 TRP6 38 1.020 -9.564 6.054 -6.821 -99.200 -91.000 HIS 49 0.900 -3.618 -13.277 7.501 -99.200 -91.000 PHE 54 1.000 -1.387 1.923 -3.499 -99.200 -91.000 PHE 67 1.000 7.260 1.359 1.758 -99.200 -91.000 TYR 75 0.840 4.004 -4.772 -6.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbaA17 HIS 1 HA -0.25 -0.03 0.18 -0.75 4.63 3.78 1pbaA17 HIS 1 HB2 -0.11 -0.07 0.11 -0.04 3.26 3.15 1pbaA17 HIS 1 HB3 -0.08 -0.05 0.03 -0.04 3.20 3.06 1pbaA17 HIS 1 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.89 1pbaA17 HIS 1 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 1pbaA17 HIS 2 H -0.81 0.32 0.16 -0.55 8.41 7.54 1pbaA17 HIS 2 HA -0.01 0.15 0.59 -0.75 4.63 4.61 1pbaA17 HIS 2 HB2 -0.01 -0.03 0.23 -0.04 3.26 3.42 1pbaA17 HIS 2 HB3 -0.01 0.08 0.04 -0.04 3.20 3.27 1pbaA17 HIS 2 HD2 0.02 -0.04 -0.04 -0.04 6.97 6.87 1pbaA17 HIS 2 HE1 -0.69 -0.09 -0.02 -0.04 7.75 6.91 1pbaA17 SER 3 H -0.21 0.20 -0.04 -0.55 8.46 7.87 1pbaA17 SER 3 HA -0.08 0.02 0.34 -0.75 4.49 4.02 1pbaA17 SER 3 HB2 0.01 0.07 0.18 -0.04 3.95 4.17 1pbaA17 SER 3 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.92 1pbaA17 GLY 4 H -0.28 0.07 -0.07 -0.55 8.43 7.60 1pbaA17 GLY 4 HA2 -0.10 0.18 0.80 -0.51 4.01 4.38 1pbaA17 GLY 4 HA3 -0.07 0.05 0.28 -0.51 4.01 3.76 1pbaA17 GLU 5 H -0.04 0.12 0.19 -0.55 8.60 8.32 1pbaA17 GLU 5 HA -0.12 0.33 0.92 -0.75 4.29 4.66 1pbaA17 GLU 5 HB2 0.00 -0.04 0.08 -0.04 2.09 2.10 1pbaA17 GLU 5 HB3 0.03 0.08 0.12 -0.04 1.99 2.19 1pbaA17 GLU 5 HG2 -0.09 -0.08 -0.10 -0.04 2.34 2.04 1pbaA17 GLU 5 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.29 1pbaA17 HIS 6 H 0.10 0.25 0.27 -0.55 8.41 8.49 1pbaA17 HIS 6 HA 0.09 0.13 0.85 -0.75 4.63 4.94 1pbaA17 HIS 6 HB2 0.09 0.41 0.07 -0.04 3.26 3.79 1pbaA17 HIS 6 HB3 0.09 -0.32 0.08 -0.04 3.20 3.01 1pbaA17 HIS 6 HD2 0.06 0.14 -0.47 -0.04 6.97 6.65 1pbaA17 HIS 6 HE1 0.15 -0.08 -0.03 -0.04 7.75 7.74 1pbaA17 PHE 7 H 0.21 -0.01 0.11 -0.55 8.34 8.09 1pbaA17 PHE 7 HA 0.05 0.28 0.95 -0.75 4.62 5.15 1pbaA17 PHE 7 HB2 0.03 0.07 -0.07 -0.04 3.15 3.14 1pbaA17 PHE 7 HB3 0.01 -0.12 0.18 -0.04 3.06 3.09 1pbaA17 PHE 7 HD2 0.02 -0.02 -0.03 -0.04 7.28 7.21 1pbaA17 PHE 7 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.27 1pbaA17 PHE 7 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 1pbaA17 GLU 8 H -0.04 0.08 0.14 -0.55 8.60 8.23 1pbaA17 GLU 8 HA -0.26 0.05 0.40 -0.75 4.29 3.73 1pbaA17 GLU 8 HB2 0.00 -0.03 -0.02 -0.04 2.09 2.00 1pbaA17 GLU 8 HB3 -0.05 0.11 0.07 -0.04 1.99 2.08 1pbaA17 GLU 8 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1pbaA17 GLU 8 HG3 -0.05 0.09 0.11 -0.04 2.34 2.45 1pbaA17 GLY 9 H -0.06 0.15 0.42 -0.55 8.43 8.39 1pbaA17 GLY 9 HA2 -0.04 0.01 0.33 -0.51 4.01 3.80 1pbaA17 GLY 9 HA3 -0.15 0.17 0.61 -0.51 4.01 4.14 1pbaA17 GLU 10 H 0.03 0.16 0.08 -0.55 8.60 8.32 1pbaA17 GLU 10 HA 0.02 -0.05 0.43 -0.75 4.29 3.93 1pbaA17 GLU 10 HB2 0.01 -0.01 0.21 -0.04 2.09 2.26 1pbaA17 GLU 10 HB3 0.00 0.08 0.08 -0.04 1.99 2.11 1pbaA17 GLU 10 HG2 0.04 -0.09 0.03 -0.04 2.34 2.28 1pbaA17 GLU 10 HG3 0.05 0.00 0.07 -0.04 2.34 2.43 1pbaA17 LYS 11 H 0.03 0.06 0.37 -0.55 8.42 8.33 1pbaA17 LYS 11 HA -0.09 0.18 0.86 -0.75 4.32 4.52 1pbaA17 LYS 11 HB2 0.14 -0.11 0.06 -0.04 1.87 1.91 1pbaA17 LYS 11 HB3 -0.32 0.04 0.02 -0.04 1.79 1.50 1pbaA17 LYS 11 HG2 -0.12 0.01 -0.09 -0.04 1.46 1.22 1pbaA17 LYS 11 HG3 -0.05 0.10 -0.40 -0.04 1.46 1.08 1pbaA17 LYS 11 HD2 -0.05 -0.01 -0.12 -0.04 1.69 1.47 1pbaA17 LYS 11 HD3 0.06 -0.09 -0.03 -0.04 1.68 1.58 1pbaA17 LYS 11 HE2 -0.29 0.02 -0.08 -0.04 2.99 2.60 1pbaA17 LYS 11 HE3 -0.14 0.03 -0.06 -0.04 2.99 2.78 1pbaA17 VAL 12 H -0.21 0.20 0.19 -0.55 8.24 7.87 1pbaA17 VAL 12 HA -0.19 0.11 1.03 -0.75 4.13 4.33 1pbaA17 VAL 12 HB -0.16 -0.01 0.05 -0.04 2.12 1.95 1pbaA17 VAL 12 HG13 -0.24 0.02 -0.06 -0.04 0.97 0.65 1pbaA17 VAL 12 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.66 1pbaA17 PHE 13 H -0.39 0.50 0.37 -0.55 8.34 8.27 1pbaA17 PHE 13 HA -0.22 0.23 1.01 -0.75 4.62 4.88 1pbaA17 PHE 13 HB2 -2.03 0.02 0.04 -0.04 3.15 1.14 1pbaA17 PHE 13 HB3 -0.38 0.02 -0.01 -0.04 3.06 2.64 1pbaA17 PHE 13 HD2 -0.28 -0.00 -0.23 -0.04 7.28 6.72 1pbaA17 PHE 13 HE2 -0.17 -0.01 -0.16 -0.04 7.38 6.99 1pbaA17 PHE 13 HZ -0.07 -0.06 -0.13 -0.04 7.32 7.01 1pbaA17 ARG 14 H 0.10 0.37 0.32 -0.55 8.46 8.70 1pbaA17 ARG 14 HA 0.09 0.31 1.00 -0.75 4.34 4.99 1pbaA17 ARG 14 HB2 0.01 0.05 -0.04 -0.04 1.90 1.88 1pbaA17 ARG 14 HB3 0.03 -0.17 0.07 -0.04 1.80 1.68 1pbaA17 ARG 14 HG2 0.08 -0.09 -0.33 -0.04 1.67 1.29 1pbaA17 ARG 14 HG3 0.10 0.16 -0.11 -0.04 1.67 1.78 1pbaA17 ARG 14 HD2 0.02 -0.09 -0.09 -0.04 3.22 3.02 1pbaA17 ARG 14 HD3 0.04 -0.11 -0.13 -0.04 3.22 2.98 1pbaA17 VAL 15 H 0.24 0.69 0.35 -0.55 8.24 8.97 1pbaA17 VAL 15 HA 0.25 0.24 1.07 -0.75 4.13 4.93 1pbaA17 VAL 15 HB 0.24 -0.10 0.12 -0.04 2.12 2.34 1pbaA17 VAL 15 HG13 0.21 0.03 -0.07 -0.04 0.97 1.10 1pbaA17 VAL 15 HG23 0.43 0.01 -0.13 -0.04 0.95 1.22 1pbaA17 ASN 16 H 0.13 0.83 0.28 -0.55 8.53 9.23 1pbaA17 ASN 16 HA 0.09 0.32 0.93 -0.75 4.76 5.36 1pbaA17 ASN 16 HB2 0.06 -0.10 0.00 -0.04 2.88 2.80 1pbaA17 ASN 16 HB3 0.06 0.05 0.22 -0.04 2.79 3.08 1pbaA17 ASN 16 HD21 0.04 -0.05 0.04 -0.04 7.03 7.01 1pbaA17 ASN 16 HD22 0.05 0.02 -0.06 -0.04 7.74 7.71 1pbaA17 VAL 17 H 0.10 0.25 -0.28 -0.55 8.24 7.75 1pbaA17 VAL 17 HA 0.07 -0.09 0.22 -0.75 4.13 3.58 1pbaA17 VAL 17 HB 0.01 -0.04 -0.04 -0.04 2.12 2.01 1pbaA17 VAL 17 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 1pbaA17 VAL 17 HG23 0.04 -0.00 -0.03 -0.04 0.95 0.92 1pbaA17 GLU 18 H 0.06 0.09 0.22 -0.55 8.60 8.42 1pbaA17 GLU 18 HA 0.10 0.14 0.49 -0.75 4.29 4.26 1pbaA17 GLU 18 HB2 0.05 -0.13 0.22 -0.04 2.09 2.18 1pbaA17 GLU 18 HB3 0.06 -0.01 0.07 -0.04 1.99 2.07 1pbaA17 GLU 18 HG2 0.05 0.04 0.14 -0.04 2.34 2.54 1pbaA17 GLU 18 HG3 0.04 0.05 0.17 -0.04 2.34 2.56 1pbaA17 ASP 19 H 0.02 -0.02 -0.15 -0.55 8.40 7.70 1pbaA17 ASP 19 HA -0.15 0.25 0.82 -0.75 4.63 4.79 1pbaA17 ASP 19 HB2 0.07 0.09 -0.12 -0.04 2.71 2.70 1pbaA17 ASP 19 HB3 0.01 -0.18 0.13 -0.04 2.70 2.62 1pbaA17 GLU 20 H -0.04 0.23 0.16 -0.55 8.60 8.40 1pbaA17 GLU 20 HA -0.08 0.17 0.34 -0.75 4.29 3.97 1pbaA17 GLU 20 HB2 -0.03 -0.05 0.15 -0.04 2.09 2.12 1pbaA17 GLU 20 HB3 -0.05 0.09 0.01 -0.04 1.99 2.00 1pbaA17 GLU 20 HG2 -0.08 -0.06 0.11 -0.04 2.34 2.27 1pbaA17 GLU 20 HG3 -0.03 0.05 0.07 -0.04 2.34 2.39 1pbaA17 ASN 21 H -0.01 0.10 -0.10 -0.55 8.53 7.96 1pbaA17 ASN 21 HA -0.01 0.11 0.40 -0.75 4.76 4.50 1pbaA17 ASN 21 HB2 -0.00 0.05 0.10 -0.04 2.88 3.00 1pbaA17 ASN 21 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 1pbaA17 ASN 21 HD21 0.01 -0.02 -0.26 -0.04 7.03 6.72 1pbaA17 ASN 21 HD22 -0.00 0.07 -0.08 -0.04 7.74 7.68 1pbaA17 ASP 22 H 0.00 0.03 -0.37 -0.55 8.40 7.52 1pbaA17 ASP 22 HA 0.04 0.07 0.30 -0.75 4.63 4.29 1pbaA17 ASP 22 HB2 0.02 0.24 0.00 -0.04 2.71 2.92 1pbaA17 ASP 22 HB3 0.06 0.06 -0.04 -0.04 2.70 2.74 1pbaA17 ILE 23 H -0.03 0.34 -0.22 -0.55 8.25 7.80 1pbaA17 ILE 23 HA -0.03 0.00 0.33 -0.75 4.18 3.73 1pbaA17 ILE 23 HB -0.12 0.08 0.11 -0.04 1.89 1.91 1pbaA17 ILE 23 HG12 -0.05 -0.00 -0.19 -0.04 1.49 1.21 1pbaA17 ILE 23 HG13 -0.05 0.02 -0.06 -0.04 1.21 1.07 1pbaA17 ILE 23 HG23 -0.26 0.02 -0.05 -0.04 0.93 0.60 1pbaA17 ILE 23 HD13 -0.10 0.01 -0.39 -0.04 0.88 0.36 1pbaA17 SER 24 H -0.05 0.38 -0.57 -0.55 8.46 7.67 1pbaA17 SER 24 HA -0.09 0.07 0.45 -0.75 4.49 4.16 1pbaA17 SER 24 HB2 -0.01 0.03 0.27 -0.04 3.95 4.21 1pbaA17 SER 24 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1pbaA17 GLU 25 H 0.03 0.68 0.20 -0.55 8.60 8.98 1pbaA17 GLU 25 HA 0.15 -0.00 0.31 -0.75 4.29 3.99 1pbaA17 GLU 25 HB2 0.05 0.01 0.08 -0.04 2.09 2.19 1pbaA17 GLU 25 HB3 0.10 0.02 -0.08 -0.04 1.99 1.99 1pbaA17 GLU 25 HG2 0.06 -0.00 0.03 -0.04 2.34 2.39 1pbaA17 GLU 25 HG3 0.03 -0.02 0.04 -0.04 2.34 2.34 1pbaA17 LEU 26 H 0.10 0.70 -0.38 -0.55 8.37 8.24 1pbaA17 LEU 26 HA 0.20 -0.02 0.38 -0.75 4.35 4.16 1pbaA17 LEU 26 HB2 0.13 -0.08 0.01 -0.04 1.64 1.66 1pbaA17 LEU 26 HB3 0.09 0.12 0.08 -0.04 1.64 1.89 1pbaA17 LEU 26 HG 0.08 0.02 -0.34 -0.04 1.64 1.36 1pbaA17 LEU 26 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.95 1pbaA17 LEU 26 HD23 0.12 -0.02 -0.09 -0.04 0.89 0.86 1pbaA17 HIS 27 H 0.14 0.50 -0.18 -0.55 8.41 8.33 1pbaA17 HIS 27 HA -0.09 -0.08 0.35 -0.75 4.63 4.05 1pbaA17 HIS 27 HB2 -0.03 0.22 0.33 -0.04 3.26 3.75 1pbaA17 HIS 27 HB3 -0.04 -0.09 -0.05 -0.04 3.20 2.98 1pbaA17 HIS 27 HD2 -0.13 -0.09 -0.03 -0.04 6.97 6.67 1pbaA17 HIS 27 HE1 -0.07 0.03 0.15 -0.04 7.75 7.82 1pbaA17 GLU 28 H 0.11 0.58 -0.45 -0.55 8.60 8.29 1pbaA17 GLU 28 HA 0.01 -0.01 0.29 -0.75 4.29 3.83 1pbaA17 GLU 28 HB2 0.15 0.05 0.12 -0.04 2.09 2.37 1pbaA17 GLU 28 HB3 0.15 -0.01 -0.04 -0.04 1.99 2.05 1pbaA17 GLU 28 HG2 0.10 -0.04 -0.03 -0.04 2.34 2.33 1pbaA17 GLU 28 HG3 0.05 -0.03 0.01 -0.04 2.34 2.32 1pbaA17 LEU 29 H -0.15 0.59 -0.29 -0.55 8.37 7.97 1pbaA17 LEU 29 HA -0.58 -0.05 0.38 -0.75 4.35 3.35 1pbaA17 LEU 29 HB2 -0.94 -0.00 0.12 -0.04 1.64 0.77 1pbaA17 LEU 29 HB3 -0.29 0.16 0.09 -0.04 1.64 1.55 1pbaA17 LEU 29 HG -0.33 0.13 -0.09 -0.04 1.64 1.31 1pbaA17 LEU 29 HD13 -0.59 -0.05 0.07 -0.04 0.93 0.32 1pbaA17 LEU 29 HD23 -0.39 -0.02 -0.03 -0.04 0.89 0.41 1pbaA17 ALA 30 H -0.13 0.56 -0.55 -0.55 8.40 7.74 1pbaA17 ALA 30 HA -0.10 0.03 0.25 -0.75 4.34 3.77 1pbaA17 ALA 30 HB3 -0.11 0.02 0.10 -0.04 1.41 1.38 1pbaA17 SER 31 H -0.12 0.40 -0.88 -0.55 8.46 7.32 1pbaA17 SER 31 HA -0.05 0.12 0.72 -0.75 4.49 4.53 1pbaA17 SER 31 HB2 -0.04 -0.03 0.05 -0.04 3.95 3.90 1pbaA17 SER 31 HB3 -0.05 0.05 0.05 -0.04 3.93 3.94 1pbaA17 THR 32 H -0.12 0.20 -0.16 -0.55 8.28 7.66 1pbaA17 THR 32 HA -0.05 0.19 0.87 -0.75 4.39 4.65 1pbaA17 THR 32 HB -0.07 -0.02 -0.00 -0.04 4.32 4.19 1pbaA17 THR 32 HG23 -0.04 -0.00 -0.17 -0.04 1.22 0.97 1pbaA17 ARG 33 H -0.15 0.28 0.15 -0.55 8.46 8.19 1pbaA17 ARG 33 HA -0.07 0.19 0.85 -0.75 4.34 4.55 1pbaA17 ARG 33 HB2 -0.13 -0.08 0.06 -0.04 1.90 1.71 1pbaA17 ARG 33 HB3 -0.18 -0.01 0.21 -0.04 1.80 1.77 1pbaA17 ARG 33 HG2 -0.08 0.13 -0.00 -0.04 1.67 1.68 1pbaA17 ARG 33 HG3 -0.06 -0.02 0.01 -0.04 1.67 1.56 1pbaA17 ARG 33 HD2 -0.06 0.03 0.07 -0.04 3.22 3.22 1pbaA17 ARG 33 HD3 -0.14 -0.06 0.02 -0.04 3.22 3.00 1pbaA17 GLN 34 H -0.06 0.24 -0.26 -0.55 8.47 7.85 1pbaA17 GLN 34 HA -0.06 -0.02 0.39 -0.75 4.36 3.91 1pbaA17 GLN 34 HB2 -0.04 0.09 0.04 -0.04 2.15 2.19 1pbaA17 GLN 34 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.99 1pbaA17 GLN 34 HG2 -0.02 -0.03 -0.04 -0.04 2.40 2.27 1pbaA17 GLN 34 HG3 -0.02 -0.02 -0.37 -0.04 2.39 1.95 1pbaA17 GLN 34 HE21 -0.00 -0.05 0.02 -0.04 6.97 6.90 1pbaA17 GLN 34 HE22 -0.00 -0.05 0.07 -0.04 7.69 7.66 1pbaA17 ILE 35 H 0.00 0.13 0.18 -0.55 8.25 8.02 1pbaA17 ILE 35 HA -0.05 0.15 0.67 -0.75 4.18 4.20 1pbaA17 ILE 35 HB -0.30 -0.02 -0.10 -0.04 1.89 1.43 1pbaA17 ILE 35 HG12 -0.17 0.21 -0.44 -0.04 1.49 1.05 1pbaA17 ILE 35 HG13 -0.17 -0.04 -0.17 -0.04 1.21 0.80 1pbaA17 ILE 35 HG23 -0.09 -0.04 0.06 -0.04 0.93 0.82 1pbaA17 ILE 35 HD13 -0.50 -0.04 -0.11 -0.04 0.88 0.19 1pbaA17 ASP 36 H -0.02 0.20 0.17 -0.55 8.40 8.20 1pbaA17 ASP 36 HA 0.22 0.16 0.93 -0.75 4.63 5.19 1pbaA17 ASP 36 HB2 0.39 0.09 -0.01 -0.04 2.71 3.14 1pbaA17 ASP 36 HB3 0.17 0.03 -0.01 -0.04 2.70 2.85 1pbaA17 PHE 37 H 0.46 0.17 0.16 -0.55 8.34 8.58 1pbaA17 PHE 37 HA 0.22 0.10 0.91 -0.75 4.62 5.09 1pbaA17 PHE 37 HB2 0.11 -0.06 -0.03 -0.04 3.15 3.13 1pbaA17 PHE 37 HB3 0.15 0.10 -0.21 -0.04 3.06 3.06 1pbaA17 PHE 37 HD2 0.07 0.01 -0.22 -0.04 7.28 7.10 1pbaA17 PHE 37 HE2 -0.10 0.01 -0.18 -0.04 7.38 7.07 1pbaA17 PHE 37 HZ -0.30 0.06 -0.16 -0.04 7.32 6.87 1pbaA17 TRP 38 H 0.34 0.63 0.42 -0.55 7.97 8.82 1pbaA17 TRP 38 HA 0.08 0.19 0.92 -0.75 4.62 5.05 1pbaA17 TRP 38 HB2 0.04 0.04 0.10 -0.04 3.23 3.38 1pbaA17 TRP 38 HB3 0.04 -0.01 0.01 -0.04 3.23 3.23 1pbaA17 TRP 38 HD1 0.05 -0.00 -1.12 -0.04 7.22 6.11 1pbaA17 TRP 38 HE1 0.01 -0.02 -0.11 -0.04 10.20 10.04 1pbaA17 TRP 38 HE3 0.01 0.02 -0.05 -0.04 7.59 7.52 1pbaA17 TRP 38 HZ2 -0.00 -0.01 -0.04 -0.04 7.44 7.35 1pbaA17 TRP 38 HZ3 -0.00 -0.00 -0.04 -0.04 7.13 7.04 1pbaA17 TRP 38 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.10 1pbaA17 LYS 39 H 0.29 0.41 0.34 -0.55 8.42 8.89 1pbaA17 LYS 39 HA 0.16 0.49 0.86 -0.75 4.32 5.08 1pbaA17 LYS 39 HB2 0.14 -0.08 0.11 -0.04 1.87 2.00 1pbaA17 LYS 39 HB3 0.12 0.01 0.11 -0.04 1.79 1.98 1pbaA17 LYS 39 HG2 0.12 -0.02 -0.01 -0.04 1.46 1.51 1pbaA17 LYS 39 HG3 0.15 0.23 -0.09 -0.04 1.46 1.71 1pbaA17 LYS 39 HD2 0.31 0.05 -0.21 -0.04 1.69 1.79 1pbaA17 LYS 39 HD3 0.25 -0.07 -0.06 -0.04 1.68 1.75 1pbaA17 LYS 39 HE2 0.13 -0.02 -0.07 -0.04 2.99 2.99 1pbaA17 LYS 39 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.00 1pbaA17 PRO 40 HA 0.10 0.09 0.41 -0.51 4.44 4.53 1pbaA17 PRO 40 HB2 0.06 0.04 0.05 -0.04 2.28 2.39 1pbaA17 PRO 40 HB3 0.07 0.07 0.13 -0.04 2.02 2.25 1pbaA17 PRO 40 HG2 0.06 -0.11 0.19 -0.04 2.03 2.13 1pbaA17 PRO 40 HG3 0.06 0.07 0.14 -0.04 2.03 2.26 1pbaA17 PRO 40 HD2 0.12 0.26 0.21 -0.04 3.68 4.22 1pbaA17 PRO 40 HD3 0.12 0.16 0.36 -0.04 3.65 4.25 1pbaA17 ASP 41 H 0.08 0.12 0.06 -0.55 8.40 8.10 1pbaA17 ASP 41 HA 0.07 0.28 0.86 -0.75 4.63 5.09 1pbaA17 ASP 41 HB2 0.03 -0.00 0.00 -0.04 2.71 2.70 1pbaA17 ASP 41 HB3 0.04 0.06 0.03 -0.04 2.70 2.78 1pbaA17 SER 42 H 0.04 0.08 0.10 -0.55 8.46 8.13 1pbaA17 SER 42 HA 0.05 0.28 0.70 -0.75 4.49 4.76 1pbaA17 SER 42 HB2 0.01 0.13 -0.08 -0.04 3.95 3.98 1pbaA17 SER 42 HB3 0.00 0.00 -0.05 -0.04 3.93 3.84 1pbaA17 VAL 43 H -0.15 0.03 0.15 -0.55 8.24 7.73 1pbaA17 VAL 43 HA -0.11 0.22 0.83 -0.75 4.13 4.32 1pbaA17 VAL 43 HB -1.04 0.04 -0.11 -0.04 2.12 0.97 1pbaA17 VAL 43 HG13 -0.81 0.02 0.00 -0.04 0.97 0.14 1pbaA17 VAL 43 HG23 -0.40 0.03 -0.11 -0.04 0.95 0.42 1pbaA17 THR 44 H -0.16 -0.11 0.15 -0.55 8.28 7.62 1pbaA17 THR 44 HA -0.06 0.11 0.37 -0.75 4.39 4.05 1pbaA17 THR 44 HB 0.00 0.10 -0.01 -0.04 4.32 4.37 1pbaA17 THR 44 HG23 -0.10 -0.00 0.11 -0.04 1.22 1.18 1pbaA17 GLN 45 H 0.01 -0.03 -0.33 -0.55 8.47 7.58 1pbaA17 GLN 45 HA -0.00 0.24 0.80 -0.75 4.36 4.64 1pbaA17 GLN 45 HB2 -0.00 0.03 0.14 -0.04 2.15 2.28 1pbaA17 GLN 45 HB3 0.01 -0.00 -0.02 -0.04 2.02 1.96 1pbaA17 GLN 45 HG2 0.00 -0.06 -0.05 -0.04 2.40 2.25 1pbaA17 GLN 45 HG3 0.00 -0.01 -0.23 -0.04 2.39 2.12 1pbaA17 GLN 45 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.88 1pbaA17 GLN 45 HE22 0.00 0.01 -0.03 -0.04 7.69 7.64 1pbaA17 ILE 46 H 0.01 0.67 -0.33 -0.55 8.25 8.05 1pbaA17 ILE 46 HA 0.01 -0.01 0.38 -0.75 4.18 3.80 1pbaA17 ILE 46 HB -0.00 -0.02 0.17 -0.04 1.89 1.99 1pbaA17 ILE 46 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.41 1pbaA17 ILE 46 HG13 0.02 0.00 0.06 -0.04 1.21 1.25 1pbaA17 ILE 46 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.71 1pbaA17 ILE 46 HD13 0.05 0.04 0.10 -0.04 0.88 1.03 1pbaA17 LYS 47 H -0.00 0.06 0.13 -0.55 8.42 8.06 1pbaA17 LYS 47 HA -0.05 0.23 0.86 -0.75 4.32 4.60 1pbaA17 LYS 47 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.83 1pbaA17 LYS 47 HB3 -0.03 0.06 0.05 -0.04 1.79 1.83 1pbaA17 LYS 47 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.36 1pbaA17 LYS 47 HG3 -0.02 0.10 -0.15 -0.04 1.46 1.35 1pbaA17 LYS 47 HD2 -0.00 -0.10 -0.07 -0.04 1.69 1.49 1pbaA17 LYS 47 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 1pbaA17 LYS 47 HE2 0.01 -0.09 -0.02 -0.04 2.99 2.85 1pbaA17 LYS 47 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1pbaA17 PRO 48 HA -0.21 0.02 0.13 -0.51 4.44 3.87 1pbaA17 PRO 48 HB2 -1.09 0.09 0.00 -0.04 2.28 1.25 1pbaA17 PRO 48 HB3 -0.42 -0.22 0.07 -0.04 2.02 1.41 1pbaA17 PRO 48 HG2 -0.15 0.04 0.07 -0.04 2.03 1.95 1pbaA17 PRO 48 HG3 -0.15 -0.02 0.04 -0.04 2.03 1.86 1pbaA17 PRO 48 HD2 -0.10 0.12 0.15 -0.04 3.68 3.81 1pbaA17 PRO 48 HD3 -0.09 0.19 0.21 -0.04 3.65 3.93 1pbaA17 HIS 49 H -0.16 0.33 0.05 -0.55 8.41 8.09 1pbaA17 HIS 49 HA 0.02 0.09 0.31 -0.75 4.63 4.30 1pbaA17 HIS 49 HB2 0.01 0.04 0.24 -0.04 3.26 3.51 1pbaA17 HIS 49 HB3 0.01 -0.07 0.19 -0.04 3.20 3.28 1pbaA17 HIS 49 HD2 0.01 0.03 -0.10 -0.04 6.97 6.87 1pbaA17 HIS 49 HE1 0.00 -0.12 0.05 -0.04 7.75 7.64 1pbaA17 SER 50 H 0.02 0.10 -0.21 -0.55 8.46 7.83 1pbaA17 SER 50 HA 0.07 0.18 0.85 -0.75 4.49 4.83 1pbaA17 SER 50 HB2 0.05 -0.11 0.09 -0.04 3.95 3.94 1pbaA17 SER 50 HB3 0.03 0.12 -0.11 -0.04 3.93 3.92 1pbaA17 THR 51 H 0.07 0.16 0.11 -0.55 8.28 8.07 1pbaA17 THR 51 HA 0.10 0.39 1.10 -0.75 4.39 5.23 1pbaA17 THR 51 HB 0.08 0.00 -0.09 -0.04 4.32 4.27 1pbaA17 THR 51 HG23 0.06 -0.02 -0.19 -0.04 1.22 1.03 1pbaA17 VAL 52 H 0.16 0.66 0.36 -0.55 8.24 8.87 1pbaA17 VAL 52 HA 0.18 0.24 0.89 -0.75 4.13 4.68 1pbaA17 VAL 52 HB 0.40 -0.08 -0.00 -0.04 2.12 2.40 1pbaA17 VAL 52 HG13 0.25 0.02 0.09 -0.04 0.97 1.28 1pbaA17 VAL 52 HG23 0.14 0.02 -0.02 -0.04 0.95 1.05 1pbaA17 ASP 53 H 0.25 0.82 0.30 -0.55 8.40 9.23 1pbaA17 ASP 53 HA 0.05 0.25 1.13 -0.75 4.63 5.32 1pbaA17 ASP 53 HB2 0.11 -0.15 0.22 -0.04 2.71 2.85 1pbaA17 ASP 53 HB3 -0.01 0.08 0.06 -0.04 2.70 2.79 1pbaA17 PHE 54 H -0.31 0.44 0.26 -0.55 8.34 8.17 1pbaA17 PHE 54 HA -0.47 0.08 1.04 -0.75 4.62 4.51 1pbaA17 PHE 54 HB2 -0.85 0.24 0.09 -0.04 3.15 2.59 1pbaA17 PHE 54 HB3 -1.30 -0.08 -0.13 -0.04 3.06 1.52 1pbaA17 PHE 54 HD2 -0.30 0.01 -0.24 -0.04 7.28 6.70 1pbaA17 PHE 54 HE2 -0.33 -0.01 -0.18 -0.04 7.38 6.81 1pbaA17 PHE 54 HZ -0.53 0.02 -0.13 -0.04 7.32 6.64 1pbaA17 ARG 55 H -0.58 0.36 0.26 -0.55 8.46 7.94 1pbaA17 ARG 55 HA -0.49 0.10 1.13 -0.75 4.34 4.32 1pbaA17 ARG 55 HB2 -1.23 -0.01 -0.08 -0.04 1.90 0.53 1pbaA17 ARG 55 HB3 -1.03 -0.01 0.03 -0.04 1.80 0.74 1pbaA17 ARG 55 HG2 -0.24 0.22 -0.01 -0.04 1.67 1.59 1pbaA17 ARG 55 HG3 -0.34 -0.01 0.08 -0.04 1.67 1.36 1pbaA17 ARG 55 HD2 -0.42 -0.03 -0.07 -0.04 3.22 2.66 1pbaA17 ARG 55 HD3 -0.14 -0.04 -0.12 -0.04 3.22 2.87 1pbaA17 VAL 56 H -0.15 0.38 0.31 -0.55 8.24 8.23 1pbaA17 VAL 56 HA -0.06 0.20 0.86 -0.75 4.13 4.37 1pbaA17 VAL 56 HB -0.04 -0.17 0.00 -0.04 2.12 1.87 1pbaA17 VAL 56 HG13 -0.16 0.03 -0.15 -0.04 0.97 0.65 1pbaA17 VAL 56 HG23 0.10 0.01 0.06 -0.04 0.95 1.07 1pbaA17 LYS 57 H -0.01 0.11 0.07 -0.55 8.42 8.04 1pbaA17 LYS 57 HA 0.02 0.26 0.90 -0.75 4.32 4.74 1pbaA17 LYS 57 HB2 0.03 -0.02 0.17 -0.04 1.87 2.00 1pbaA17 LYS 57 HB3 0.04 0.06 0.18 -0.04 1.79 2.04 1pbaA17 LYS 57 HG2 0.07 0.05 -0.05 -0.04 1.46 1.49 1pbaA17 LYS 57 HG3 0.03 0.12 -0.42 -0.04 1.46 1.15 1pbaA17 LYS 57 HD2 -0.00 -0.21 0.01 -0.04 1.69 1.44 1pbaA17 LYS 57 HD3 0.03 0.04 0.00 -0.04 1.68 1.71 1pbaA17 LYS 57 HE2 0.17 0.00 -0.06 -0.04 2.99 3.06 1pbaA17 LYS 57 HE3 0.02 0.02 -0.28 -0.04 2.99 2.71 1pbaA17 ALA 58 H 0.04 0.15 -0.28 -0.55 8.40 7.76 1pbaA17 ALA 58 HA 0.08 -0.08 0.18 -0.75 4.34 3.77 1pbaA17 ALA 58 HB3 0.13 0.10 -0.04 -0.04 1.41 1.56 1pbaA17 GLU 59 H 0.03 -0.01 -0.91 -0.55 8.60 7.17 1pbaA17 GLU 59 HA 0.06 0.09 0.40 -0.75 4.29 4.08 1pbaA17 GLU 59 HB2 -0.04 0.12 0.07 -0.04 2.09 2.19 1pbaA17 GLU 59 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 1pbaA17 GLU 59 HG2 -0.05 0.09 -0.04 -0.04 2.34 2.30 1pbaA17 GLU 59 HG3 -0.14 0.14 0.01 -0.04 2.34 2.31 1pbaA17 ASP 60 H 0.01 -0.02 -0.29 -0.55 8.40 7.55 1pbaA17 ASP 60 HA 0.02 0.18 0.62 -0.75 4.63 4.70 1pbaA17 ASP 60 HB2 -0.02 0.02 0.02 -0.04 2.71 2.69 1pbaA17 ASP 60 HB3 0.01 -0.10 0.13 -0.04 2.70 2.70 1pbaA17 ILE 61 H 0.16 0.27 -0.20 -0.55 8.25 7.93 1pbaA17 ILE 61 HA -0.02 0.18 0.58 -0.75 4.18 4.17 1pbaA17 ILE 61 HB 0.09 -0.02 0.05 -0.04 1.89 1.96 1pbaA17 ILE 61 HG12 0.04 -0.02 -0.09 -0.04 1.49 1.38 1pbaA17 ILE 61 HG13 0.08 -0.04 -0.10 -0.04 1.21 1.11 1pbaA17 ILE 61 HG23 0.16 0.03 -0.10 -0.04 0.93 0.97 1pbaA17 ILE 61 HD13 0.07 -0.03 0.01 -0.04 0.88 0.90 1pbaA17 LEU 62 H 0.14 0.11 -0.02 -0.55 8.37 8.05 1pbaA17 LEU 62 HA 0.05 0.07 0.33 -0.75 4.35 4.05 1pbaA17 LEU 62 HB2 0.11 0.00 0.03 -0.04 1.64 1.74 1pbaA17 LEU 62 HB3 0.02 0.08 0.01 -0.04 1.64 1.71 1pbaA17 LEU 62 HG 0.02 -0.10 0.09 -0.04 1.64 1.61 1pbaA17 LEU 62 HD13 -0.28 0.03 0.03 -0.04 0.93 0.66 1pbaA17 LEU 62 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 1pbaA17 ALA 63 H 0.11 0.09 -0.47 -0.55 8.40 7.58 1pbaA17 ALA 63 HA 0.04 0.02 0.31 -0.75 4.34 3.95 1pbaA17 ALA 63 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 1pbaA17 VAL 64 H -0.02 0.30 -0.18 -0.55 8.24 7.79 1pbaA17 VAL 64 HA -0.07 0.02 0.38 -0.75 4.13 3.71 1pbaA17 VAL 64 HB -0.21 0.03 0.14 -0.04 2.12 2.05 1pbaA17 VAL 64 HG13 -0.41 -0.01 -0.15 -0.04 0.97 0.36 1pbaA17 VAL 64 HG23 -0.18 0.04 0.07 -0.04 0.95 0.84 1pbaA17 GLU 65 H 0.01 0.59 -0.30 -0.55 8.60 8.36 1pbaA17 GLU 65 HA 0.03 0.01 0.29 -0.75 4.29 3.87 1pbaA17 GLU 65 HB2 0.06 -0.04 0.04 -0.04 2.09 2.11 1pbaA17 GLU 65 HB3 0.04 0.00 0.05 -0.04 1.99 2.05 1pbaA17 GLU 65 HG2 0.06 -0.02 -0.04 -0.04 2.34 2.29 1pbaA17 GLU 65 HG3 0.06 0.02 -0.04 -0.04 2.34 2.34 1pbaA17 ASP 66 H 0.04 0.71 0.02 -0.55 8.40 8.63 1pbaA17 ASP 66 HA 0.03 -0.05 0.36 -0.75 4.63 4.22 1pbaA17 ASP 66 HB2 0.04 -0.01 0.10 -0.04 2.71 2.80 1pbaA17 ASP 66 HB3 0.07 0.11 0.22 -0.04 2.70 3.06 1pbaA17 PHE 67 H 0.15 0.73 -0.01 -0.55 8.34 8.66 1pbaA17 PHE 67 HA -0.01 -0.04 0.34 -0.75 4.62 4.16 1pbaA17 PHE 67 HB2 -0.04 0.02 0.09 -0.04 3.15 3.18 1pbaA17 PHE 67 HB3 -0.07 0.10 0.08 -0.04 3.06 3.13 1pbaA17 PHE 67 HD2 -0.03 -0.00 -0.12 -0.04 7.28 7.09 1pbaA17 PHE 67 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.19 1pbaA17 PHE 67 HZ -0.00 0.10 -0.00 -0.04 7.32 7.37 1pbaA17 LEU 68 H 0.08 0.69 -0.31 -0.55 8.37 8.29 1pbaA17 LEU 68 HA 0.04 -0.04 0.57 -0.75 4.35 4.17 1pbaA17 LEU 68 HB2 -0.22 0.11 0.06 -0.04 1.64 1.54 1pbaA17 LEU 68 HB3 -0.32 -0.11 0.09 -0.04 1.64 1.26 1pbaA17 LEU 68 HG 0.07 0.16 0.01 -0.04 1.64 1.84 1pbaA17 LEU 68 HD13 0.09 -0.03 -0.10 -0.04 0.93 0.85 1pbaA17 LEU 68 HD23 0.20 -0.00 -0.10 -0.04 0.89 0.94 1pbaA17 GLU 69 H 0.01 0.50 -0.28 -0.55 8.60 8.29 1pbaA17 GLU 69 HA 0.17 0.10 0.80 -0.75 4.29 4.61 1pbaA17 GLU 69 HB2 0.06 0.09 -0.06 -0.04 2.09 2.14 1pbaA17 GLU 69 HB3 0.04 -0.11 0.18 -0.04 1.99 2.07 1pbaA17 GLU 69 HG2 0.11 0.00 0.03 -0.04 2.34 2.44 1pbaA17 GLU 69 HG3 0.07 -0.05 -0.04 -0.04 2.34 2.28 1pbaA17 GLN 70 H 0.00 0.54 0.27 -0.55 8.47 8.74 1pbaA17 GLN 70 HA -0.01 0.00 0.31 -0.75 4.36 3.91 1pbaA17 GLN 70 HB2 -0.07 0.05 0.03 -0.04 2.15 2.13 1pbaA17 GLN 70 HB3 -0.05 -0.01 -0.06 -0.04 2.02 1.87 1pbaA17 GLN 70 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.40 1pbaA17 GLN 70 HG3 0.00 -0.03 0.07 -0.04 2.39 2.39 1pbaA17 GLN 70 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1pbaA17 GLN 70 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 1pbaA17 ASN 71 H -0.13 0.26 -0.34 -0.55 8.53 7.77 1pbaA17 ASN 71 HA -0.08 0.14 0.74 -0.75 4.76 4.82 1pbaA17 ASN 71 HB2 -0.28 0.10 -0.04 -0.04 2.88 2.61 1pbaA17 ASN 71 HB3 -0.17 -0.08 0.05 -0.04 2.79 2.55 1pbaA17 ASN 71 HD21 -0.78 -0.02 -0.02 -0.04 7.03 6.17 1pbaA17 ASN 71 HD22 -0.54 -0.05 -0.02 -0.04 7.74 7.09 1pbaA17 GLU 72 H 0.01 0.32 -0.65 -0.55 8.60 7.73 1pbaA17 GLU 72 HA 0.18 0.29 0.36 -0.75 4.29 4.36 1pbaA17 GLU 72 HB2 0.05 0.13 0.06 -0.04 2.09 2.29 1pbaA17 GLU 72 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 1pbaA17 GLU 72 HG2 0.01 -0.02 0.07 -0.04 2.34 2.35 1pbaA17 GLU 72 HG3 0.02 -0.15 0.10 -0.04 2.34 2.27 1pbaA17 LEU 73 H 0.16 0.25 -0.11 -0.55 8.37 8.13 1pbaA17 LEU 73 HA 0.07 0.12 0.53 -0.75 4.35 4.31 1pbaA17 LEU 73 HB2 0.18 0.00 0.11 -0.04 1.64 1.89 1pbaA17 LEU 73 HB3 0.13 -0.07 0.04 -0.04 1.64 1.69 1pbaA17 LEU 73 HG -0.05 0.06 -0.15 -0.04 1.64 1.46 1pbaA17 LEU 73 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 1pbaA17 LEU 73 HD23 -0.03 0.04 -0.20 -0.04 0.89 0.65 1pbaA17 GLN 74 H 0.07 0.64 -0.08 -0.55 8.47 8.55 1pbaA17 GLN 74 HA -0.00 0.06 0.29 -0.75 4.36 3.95 1pbaA17 GLN 74 HB2 0.05 -0.08 0.06 -0.04 2.15 2.14 1pbaA17 GLN 74 HB3 0.06 0.02 0.17 -0.04 2.02 2.23 1pbaA17 GLN 74 HG2 -0.00 0.03 0.10 -0.04 2.40 2.49 1pbaA17 GLN 74 HG3 0.02 -0.01 0.10 -0.04 2.39 2.45 1pbaA17 GLN 74 HE21 -0.05 0.06 -0.12 -0.04 6.97 6.82 1pbaA17 GLN 74 HE22 -0.02 -0.04 -0.11 -0.04 7.69 7.47 1pbaA17 TYR 75 H -0.02 0.09 -0.17 -0.55 8.29 7.64 1pbaA17 TYR 75 HA 0.09 0.16 1.22 -0.75 4.56 5.28 1pbaA17 TYR 75 HB2 0.20 0.06 0.17 -0.04 3.06 3.44 1pbaA17 TYR 75 HB3 0.16 0.07 0.02 -0.04 2.98 3.19 1pbaA17 TYR 75 HD2 0.07 0.03 -0.13 -0.04 7.15 7.07 1pbaA17 TYR 75 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 1pbaA17 GLU 76 H 0.16 0.51 0.38 -0.55 8.60 9.10 1pbaA17 GLU 76 HA -0.20 0.21 0.80 -0.75 4.29 4.35 1pbaA17 GLU 76 HB2 -0.02 0.03 -0.06 -0.04 2.09 2.00 1pbaA17 GLU 76 HB3 -0.05 -0.20 0.04 -0.04 1.99 1.75 1pbaA17 GLU 76 HG2 -0.08 -0.01 -0.03 -0.04 2.34 2.18 1pbaA17 GLU 76 HG3 -0.18 0.16 0.03 -0.04 2.34 2.30 1pbaA17 VAL 77 H -0.06 0.16 0.06 -0.55 8.24 7.85 1pbaA17 VAL 77 HA -0.14 0.30 0.89 -0.75 4.13 4.42 1pbaA17 VAL 77 HB -0.08 -0.01 0.17 -0.04 2.12 2.16 1pbaA17 VAL 77 HG13 -0.16 0.04 0.10 -0.04 0.97 0.90 1pbaA17 VAL 77 HG23 -0.10 0.01 -0.07 -0.04 0.95 0.76 1pbaA17 LEU 78 H -0.04 0.21 -0.39 -0.55 8.37 7.61 1pbaA17 LEU 78 HA -0.02 0.13 0.21 -0.75 4.35 3.91 1pbaA17 LEU 78 HB2 -0.06 0.11 -0.24 -0.04 1.64 1.41 1pbaA17 LEU 78 HB3 -0.03 -0.01 0.14 -0.04 1.64 1.70 1pbaA17 LEU 78 HG -0.05 -0.04 -0.15 -0.04 1.64 1.36 1pbaA17 LEU 78 HD13 -0.10 0.03 -0.21 -0.04 0.93 0.62 1pbaA17 LEU 78 HD23 -0.01 0.04 -0.07 -0.04 0.89 0.80 1pbaA17 ILE 79 H -0.03 0.01 -0.32 -0.55 8.25 7.35 1pbaA17 ILE 79 HA -0.03 0.21 0.41 -0.75 4.18 4.01 1pbaA17 ILE 79 HB -0.03 0.05 0.14 -0.04 1.89 2.01 1pbaA17 ILE 79 HG12 -0.04 -0.14 -0.04 -0.04 1.49 1.23 1pbaA17 ILE 79 HG13 -0.02 0.03 -0.13 -0.04 1.21 1.05 1pbaA17 ILE 79 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.74 1pbaA17 ILE 79 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.81 1pbaA17 ASN 80 H -0.01 0.62 -0.65 -0.55 8.53 7.94 1pbaA17 ASN 80 HA -0.00 0.03 0.21 -0.75 4.76 4.25 1pbaA17 ASN 80 HB2 -0.01 0.18 0.28 -0.04 2.88 3.29 1pbaA17 ASN 80 HB3 -0.00 -0.04 0.16 -0.04 2.79 2.87 1pbaA17 ASN 80 HD21 -0.01 0.27 -0.32 -0.04 7.03 6.93 1pbaA17 ASN 80 HD22 -0.01 -0.03 -0.15 -0.04 7.74 7.51 1pbaA17 ASN 81 H -0.00 -0.04 -0.54 -0.55 8.53 7.40 1pbaA17 ASN 81 HA 0.01 0.30 0.59 -0.75 4.76 4.90 1pbaA17 ASN 81 HB2 -0.01 -0.13 -0.17 -0.04 2.88 2.53 1pbaA17 ASN 81 HB3 0.01 0.05 -0.07 -0.04 2.79 2.73 1pbaA17 ASN 81 HD21 -0.01 0.05 -0.77 -0.04 7.03 6.25 1pbaA17 ASN 81 HD22 -0.01 0.02 -0.20 -0.04 7.74 7.51