============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 4 0.840 -8.650 1.874 -4.509 -99.200 -91.000 PHE 11 1.000 -0.315 0.228 -11.067 -99.200 -91.000 PHE 29 1.000 2.715 4.857 4.827 -99.200 -91.000 PHE 35 1.000 -5.972 -6.137 6.018 -99.200 -91.000 TYR 41 0.840 -4.586 -6.858 -0.193 -99.200 -91.000 HIS 46 0.900 15.335 -3.282 4.580 -99.200 -91.000 TYR 47 0.840 7.736 -4.990 7.338 -99.200 -91.000 HIS 53 0.900 12.752 2.429 7.302 -99.200 -91.000 TYR 55 0.840 14.502 1.929 2.267 -99.200 -91.000 TYR 68 0.840 -8.293 -4.384 -1.232 -99.200 -91.000 TRP 75 1.040 -12.941 5.174 -0.460 -99.200 -91.000 TRP6 75 1.020 -10.924 6.389 -0.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgcA17 LYS 5 H -0.21 -0.09 0.13 -0.55 8.42 7.68 2hgcA17 LYS 5 HA -1.02 0.08 0.23 -0.75 4.32 2.85 2hgcA17 LYS 5 HB2 -0.26 -0.10 0.09 -0.04 1.87 1.56 2hgcA17 LYS 5 HB3 -0.63 0.06 -0.00 -0.04 1.79 1.18 2hgcA17 LYS 5 HG2 -0.10 0.05 0.06 -0.04 1.46 1.43 2hgcA17 LYS 5 HG3 -0.10 -0.02 0.06 -0.04 1.46 1.35 2hgcA17 LYS 5 HD2 0.07 -0.02 0.02 -0.04 1.69 1.72 2hgcA17 LYS 5 HD3 0.33 0.03 0.02 -0.04 1.68 2.02 2hgcA17 LYS 5 HE2 0.10 0.02 0.02 -0.04 2.99 3.09 2hgcA17 LYS 5 HE3 0.09 0.03 0.03 -0.04 2.99 3.09 2hgcA17 LEU 6 H -0.24 0.10 0.12 -0.55 8.37 7.80 2hgcA17 LEU 6 HA -0.27 0.19 0.34 -0.75 4.35 3.85 2hgcA17 LEU 6 HB2 -0.10 -0.01 0.06 -0.04 1.64 1.55 2hgcA17 LEU 6 HB3 -0.07 0.04 -0.00 -0.04 1.64 1.57 2hgcA17 LEU 6 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 2hgcA17 LEU 6 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.76 2hgcA17 LEU 6 HD23 -0.08 -0.02 0.06 -0.04 0.89 0.82 2hgcA17 ARG 7 H -0.13 0.03 -0.10 -0.55 8.46 7.71 2hgcA17 ARG 7 HA -0.05 0.08 0.36 -0.75 4.34 3.98 2hgcA17 ARG 7 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.86 2hgcA17 ARG 7 HB3 0.10 0.11 -0.11 -0.04 1.80 1.86 2hgcA17 ARG 7 HG2 0.25 0.06 -0.03 -0.04 1.67 1.91 2hgcA17 ARG 7 HG3 0.11 0.03 0.01 -0.04 1.67 1.78 2hgcA17 ARG 7 HD2 0.19 0.11 0.06 -0.04 3.22 3.53 2hgcA17 ARG 7 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.10 2hgcA17 TYR 8 H -0.01 0.11 -0.42 -0.55 8.29 7.42 2hgcA17 TYR 8 HA 0.05 0.09 0.45 -0.75 4.56 4.39 2hgcA17 TYR 8 HB2 -0.17 -0.01 0.02 -0.04 3.06 2.86 2hgcA17 TYR 8 HB3 -0.32 0.14 0.07 -0.04 2.98 2.83 2hgcA17 TYR 8 HD2 0.02 -0.03 -0.08 -0.04 7.15 7.02 2hgcA17 TYR 8 HE2 0.13 0.01 -0.00 -0.04 6.85 6.94 2hgcA17 ALA 9 H -0.23 0.24 -0.17 -0.55 8.40 7.69 2hgcA17 ALA 9 HA -0.16 0.08 0.30 -0.75 4.34 3.81 2hgcA17 ALA 9 HB3 -0.08 0.04 0.08 -0.04 1.41 1.40 2hgcA17 ILE 10 H -0.11 0.60 -0.21 -0.55 8.25 7.99 2hgcA17 ILE 10 HA -0.02 0.03 0.34 -0.75 4.18 3.77 2hgcA17 ILE 10 HB -0.11 0.08 0.05 -0.04 1.89 1.87 2hgcA17 ILE 10 HG12 -0.09 0.32 0.03 -0.04 1.49 1.71 2hgcA17 ILE 10 HG13 -0.18 -0.09 -0.06 -0.04 1.21 0.84 2hgcA17 ILE 10 HG23 -0.19 -0.01 -0.16 -0.04 0.93 0.52 2hgcA17 ILE 10 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 2hgcA17 LEU 11 H -0.10 0.36 -0.23 -0.55 8.37 7.86 2hgcA17 LEU 11 HA -0.02 0.00 0.27 -0.75 4.35 3.85 2hgcA17 LEU 11 HB2 -0.07 0.12 0.13 -0.04 1.64 1.78 2hgcA17 LEU 11 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.53 2hgcA17 LEU 11 HG -0.08 0.15 0.09 -0.04 1.64 1.75 2hgcA17 LEU 11 HD13 -0.21 -0.01 -0.02 -0.04 0.93 0.65 2hgcA17 LEU 11 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 2hgcA17 LYS 12 H -0.26 0.61 -0.21 -0.55 8.42 8.01 2hgcA17 LYS 12 HA -0.08 0.02 0.38 -0.75 4.32 3.89 2hgcA17 LYS 12 HB2 -0.74 0.08 0.07 -0.04 1.87 1.24 2hgcA17 LYS 12 HB3 -0.23 0.07 0.07 -0.04 1.79 1.66 2hgcA17 LYS 12 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.36 2hgcA17 LYS 12 HG3 -0.13 0.02 -0.00 -0.04 1.46 1.30 2hgcA17 LYS 12 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.63 2hgcA17 LYS 12 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 2hgcA17 LYS 12 HE2 -0.01 0.06 -0.13 -0.04 2.99 2.87 2hgcA17 LYS 12 HE3 0.02 -0.06 -0.38 -0.04 2.99 2.52 2hgcA17 GLU 13 H -0.05 0.57 -0.17 -0.55 8.60 8.41 2hgcA17 GLU 13 HA 0.04 0.04 0.40 -0.75 4.29 4.01 2hgcA17 GLU 13 HB2 0.03 0.10 0.11 -0.04 2.09 2.29 2hgcA17 GLU 13 HB3 0.05 -0.08 -0.04 -0.04 1.99 1.88 2hgcA17 GLU 13 HG2 0.02 0.11 0.06 -0.04 2.34 2.49 2hgcA17 GLU 13 HG3 0.05 -0.07 -0.04 -0.04 2.34 2.25 2hgcA17 ILE 14 H 0.03 0.50 -0.32 -0.55 8.25 7.91 2hgcA17 ILE 14 HA 0.04 -0.04 0.45 -0.75 4.18 3.88 2hgcA17 ILE 14 HB 0.06 0.17 0.11 -0.04 1.89 2.18 2hgcA17 ILE 14 HG12 0.04 -0.09 -0.07 -0.04 1.49 1.33 2hgcA17 ILE 14 HG13 0.01 0.34 -0.03 -0.04 1.21 1.49 2hgcA17 ILE 14 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 2hgcA17 ILE 14 HD13 -0.02 -0.04 -0.18 -0.04 0.88 0.60 2hgcA17 PHE 15 H 0.17 0.51 -0.16 -0.55 8.34 8.30 2hgcA17 PHE 15 HA 0.01 0.02 0.27 -0.75 4.62 4.17 2hgcA17 PHE 15 HB2 -0.00 0.02 0.11 -0.04 3.15 3.24 2hgcA17 PHE 15 HB3 -0.01 0.09 0.18 -0.04 3.06 3.28 2hgcA17 PHE 15 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.19 2hgcA17 PHE 15 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 2hgcA17 PHE 15 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 2hgcA17 GLU 16 H 0.15 0.47 -0.05 -0.55 8.60 8.62 2hgcA17 GLU 16 HA -0.06 0.12 0.55 -0.75 4.29 4.15 2hgcA17 GLU 16 HB2 0.04 -0.03 0.08 -0.04 2.09 2.15 2hgcA17 GLU 16 HB3 0.14 -0.04 0.05 -0.04 1.99 2.10 2hgcA17 GLU 16 HG2 0.08 0.22 0.06 -0.04 2.34 2.66 2hgcA17 GLU 16 HG3 0.04 0.05 -0.19 -0.04 2.34 2.19 2hgcA17 GLY 17 H 0.02 0.18 -0.46 -0.55 8.43 7.63 2hgcA17 GLY 17 HA2 0.00 0.08 0.62 -0.51 4.01 4.20 2hgcA17 GLY 17 HA3 0.02 0.06 0.30 -0.51 4.01 3.87 2hgcA17 ASN 18 H -0.02 0.45 -0.17 -0.55 8.53 8.25 2hgcA17 ASN 18 HA -0.04 0.03 0.30 -0.75 4.76 4.30 2hgcA17 ASN 18 HB2 -0.06 -0.04 -0.21 -0.04 2.88 2.52 2hgcA17 ASN 18 HB3 -0.02 0.23 0.09 -0.04 2.79 3.04 2hgcA17 ASN 18 HD21 -0.02 -0.00 0.04 -0.04 7.03 7.01 2hgcA17 ASN 18 HD22 -0.02 -0.08 0.08 -0.04 7.74 7.67 2hgcA17 THR 19 H 0.01 -0.06 -0.62 -0.55 8.28 7.06 2hgcA17 THR 19 HA 0.03 -0.16 -0.04 -0.75 4.39 3.46 2hgcA17 THR 19 HB 0.03 -0.06 -0.05 -0.04 4.32 4.19 2hgcA17 THR 19 HG23 0.04 -0.05 -0.09 -0.04 1.22 1.08 2hgcA17 PRO 20 HA 0.03 0.02 0.22 -0.51 4.44 4.19 2hgcA17 PRO 20 HB2 -0.02 -0.08 -0.08 -0.04 2.28 2.06 2hgcA17 PRO 20 HB3 -0.00 0.45 0.00 -0.04 2.02 2.43 2hgcA17 PRO 20 HG2 0.00 -0.05 -0.00 -0.04 2.03 1.94 2hgcA17 PRO 20 HG3 0.03 -0.02 0.04 -0.04 2.03 2.04 2hgcA17 PRO 20 HD2 0.02 0.10 0.30 -0.04 3.68 4.06 2hgcA17 PRO 20 HD3 0.04 0.01 0.00 -0.04 3.65 3.66 2hgcA17 LEU 21 H 0.07 0.18 0.08 -0.55 8.37 8.16 2hgcA17 LEU 21 HA 0.01 0.21 0.88 -0.75 4.35 4.69 2hgcA17 LEU 21 HB2 0.06 0.01 -0.01 -0.04 1.64 1.67 2hgcA17 LEU 21 HB3 0.06 0.09 -0.16 -0.04 1.64 1.60 2hgcA17 LEU 21 HG 0.33 -0.07 -0.11 -0.04 1.64 1.75 2hgcA17 LEU 21 HD13 0.14 -0.01 -0.13 -0.04 0.93 0.88 2hgcA17 LEU 21 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 2hgcA17 SER 22 H -0.05 0.19 0.10 -0.55 8.46 8.15 2hgcA17 SER 22 HA -0.35 0.22 0.74 -0.75 4.49 4.34 2hgcA17 SER 22 HB2 -0.09 -0.08 0.08 -0.04 3.95 3.83 2hgcA17 SER 22 HB3 -0.16 -0.06 0.16 -0.04 3.93 3.83 2hgcA17 GLU 23 H -0.41 0.20 0.16 -0.55 8.60 8.00 2hgcA17 GLU 23 HA -0.06 0.11 0.36 -0.75 4.29 3.95 2hgcA17 GLU 23 HB2 -0.05 0.32 -0.15 -0.04 2.09 2.17 2hgcA17 GLU 23 HB3 -0.11 0.00 -0.18 -0.04 1.99 1.66 2hgcA17 GLU 23 HG2 -0.17 -0.10 0.05 -0.04 2.34 2.09 2hgcA17 GLU 23 HG3 -0.45 0.04 0.16 -0.04 2.34 2.05 2hgcA17 ASN 24 H -0.10 0.04 -0.13 -0.55 8.53 7.80 2hgcA17 ASN 24 HA -0.01 0.14 0.46 -0.75 4.76 4.60 2hgcA17 ASN 24 HB2 -0.04 -0.06 0.05 -0.04 2.88 2.79 2hgcA17 ASN 24 HB3 -0.02 0.11 -0.03 -0.04 2.79 2.81 2hgcA17 ASN 24 HD21 -0.07 -0.11 0.07 -0.04 7.03 6.88 2hgcA17 ASN 24 HD22 -0.04 0.03 0.02 -0.04 7.74 7.71 2hgcA17 ASP 25 H -0.04 -0.01 -0.45 -0.55 8.40 7.36 2hgcA17 ASP 25 HA 0.01 0.12 0.38 -0.75 4.63 4.38 2hgcA17 ASP 25 HB2 -0.00 0.02 0.15 -0.04 2.71 2.83 2hgcA17 ASP 25 HB3 0.02 0.10 -0.04 -0.04 2.70 2.74 2hgcA17 ILE 26 H 0.04 0.26 -0.18 -0.55 8.25 7.82 2hgcA17 ILE 26 HA 0.07 0.15 0.47 -0.75 4.18 4.13 2hgcA17 ILE 26 HB 0.13 0.02 -0.04 -0.04 1.89 1.96 2hgcA17 ILE 26 HG12 0.08 0.09 -0.07 -0.04 1.49 1.54 2hgcA17 ILE 26 HG13 0.07 -0.05 -0.22 -0.04 1.21 0.96 2hgcA17 ILE 26 HG23 0.18 -0.03 -0.07 -0.04 0.93 0.97 2hgcA17 ILE 26 HD13 0.07 -0.02 -0.24 -0.04 0.88 0.65 2hgcA17 GLY 27 H 0.05 0.31 -0.25 -0.55 8.43 7.99 2hgcA17 GLY 27 HA2 0.04 0.06 0.24 -0.51 4.01 3.84 2hgcA17 GLY 27 HA3 0.07 0.16 0.64 -0.51 4.01 4.36 2hgcA17 VAL 28 H 0.06 0.53 0.18 -0.55 8.24 8.45 2hgcA17 VAL 28 HA 0.05 0.19 0.72 -0.75 4.13 4.34 2hgcA17 VAL 28 HB 0.06 -0.17 0.12 -0.04 2.12 2.09 2hgcA17 VAL 28 HG13 0.06 0.03 -0.27 -0.04 0.97 0.74 2hgcA17 VAL 28 HG23 0.15 0.01 -0.21 -0.04 0.95 0.85 2hgcA17 THR 29 H 0.04 0.13 0.15 -0.55 8.28 8.05 2hgcA17 THR 29 HA 0.01 0.24 0.75 -0.75 4.39 4.63 2hgcA17 THR 29 HB 0.02 -0.07 0.16 -0.04 4.32 4.39 2hgcA17 THR 29 HG23 0.02 0.06 0.02 -0.04 1.22 1.28 2hgcA17 GLU 30 H 0.00 0.26 0.19 -0.55 8.60 8.51 2hgcA17 GLU 30 HA 0.06 0.10 0.42 -0.75 4.29 4.12 2hgcA17 GLU 30 HB2 -0.03 0.09 0.11 -0.04 2.09 2.23 2hgcA17 GLU 30 HB3 -0.10 0.02 0.15 -0.04 1.99 2.02 2hgcA17 GLU 30 HG2 -0.04 0.10 0.07 -0.04 2.34 2.43 2hgcA17 GLU 30 HG3 -0.02 -0.08 0.18 -0.04 2.34 2.38 2hgcA17 ASP 31 H 0.03 0.07 -0.20 -0.55 8.40 7.76 2hgcA17 ASP 31 HA 0.04 0.17 0.57 -0.75 4.63 4.67 2hgcA17 ASP 31 HB2 0.02 0.06 0.10 -0.04 2.71 2.85 2hgcA17 ASP 31 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70 2hgcA17 GLN 32 H 0.05 0.07 -0.20 -0.55 8.47 7.85 2hgcA17 GLN 32 HA 0.02 0.10 0.49 -0.75 4.36 4.21 2hgcA17 GLN 32 HB2 0.06 0.08 0.11 -0.04 2.15 2.36 2hgcA17 GLN 32 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 2hgcA17 GLN 32 HG2 0.01 0.05 0.04 -0.04 2.40 2.45 2hgcA17 GLN 32 HG3 0.02 -0.07 0.06 -0.04 2.39 2.36 2hgcA17 GLN 32 HE21 0.02 0.09 0.04 -0.04 6.97 7.08 2hgcA17 GLN 32 HE22 0.02 0.00 0.04 -0.04 7.69 7.71 2hgcA17 PHE 33 H 0.18 0.29 -0.34 -0.55 8.34 7.92 2hgcA17 PHE 33 HA -0.01 0.06 0.43 -0.75 4.62 4.34 2hgcA17 PHE 33 HB2 -0.02 0.01 0.02 -0.04 3.15 3.13 2hgcA17 PHE 33 HB3 -0.02 0.14 0.15 -0.04 3.06 3.29 2hgcA17 PHE 33 HD2 -0.03 0.00 -0.12 -0.04 7.28 7.09 2hgcA17 PHE 33 HE2 -0.05 0.07 -0.10 -0.04 7.38 7.26 2hgcA17 PHE 33 HZ -0.05 0.08 0.02 -0.04 7.32 7.33 2hgcA17 ASP 34 H 0.17 0.59 -0.09 -0.55 8.40 8.52 2hgcA17 ASP 34 HA 0.07 0.04 0.46 -0.75 4.63 4.44 2hgcA17 ASP 34 HB2 0.06 0.10 0.25 -0.04 2.71 3.09 2hgcA17 ASP 34 HB3 0.06 -0.01 -0.03 -0.04 2.70 2.68 2hgcA17 ASP 35 H 0.03 0.56 -0.14 -0.55 8.40 8.30 2hgcA17 ASP 35 HA 0.03 0.02 0.35 -0.75 4.63 4.28 2hgcA17 ASP 35 HB2 0.00 0.01 0.10 -0.04 2.71 2.78 2hgcA17 ASP 35 HB3 0.00 0.00 0.21 -0.04 2.70 2.87 2hgcA17 ALA 36 H -0.04 0.61 -0.27 -0.55 8.40 8.14 2hgcA17 ALA 36 HA 0.00 -0.03 0.34 -0.75 4.34 3.90 2hgcA17 ALA 36 HB3 -0.14 0.02 0.06 -0.04 1.41 1.30 2hgcA17 VAL 37 H -0.18 0.66 -0.04 -0.55 8.24 8.12 2hgcA17 VAL 37 HA -0.10 -0.01 0.26 -0.75 4.13 3.54 2hgcA17 VAL 37 HB -0.10 0.06 0.11 -0.04 2.12 2.16 2hgcA17 VAL 37 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.72 2hgcA17 VAL 37 HG23 -0.53 0.07 0.02 -0.04 0.95 0.47 2hgcA17 ASN 38 H 0.03 0.64 -0.19 -0.55 8.53 8.46 2hgcA17 ASN 38 HA 0.11 0.02 0.45 -0.75 4.76 4.58 2hgcA17 ASN 38 HB2 0.07 0.15 0.14 -0.04 2.88 3.19 2hgcA17 ASN 38 HB3 0.06 -0.03 -0.02 -0.04 2.79 2.75 2hgcA17 ASN 38 HD21 0.07 0.63 0.02 -0.04 7.03 7.71 2hgcA17 ASN 38 HD22 0.11 -0.09 -0.05 -0.04 7.74 7.68 2hgcA17 PHE 39 H 0.16 0.56 -0.09 -0.55 8.34 8.42 2hgcA17 PHE 39 HA -0.03 0.02 0.44 -0.75 4.62 4.30 2hgcA17 PHE 39 HB2 -0.02 0.02 0.14 -0.04 3.15 3.25 2hgcA17 PHE 39 HB3 -0.02 0.10 0.18 -0.04 3.06 3.28 2hgcA17 PHE 39 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 2hgcA17 PHE 39 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 2hgcA17 PHE 39 HZ 0.02 0.02 -0.02 -0.04 7.32 7.31 2hgcA17 LEU 40 H 0.11 0.66 -0.12 -0.55 8.37 8.47 2hgcA17 LEU 40 HA 0.22 0.01 0.39 -0.75 4.35 4.21 2hgcA17 LEU 40 HB2 0.02 0.15 0.11 -0.04 1.64 1.87 2hgcA17 LEU 40 HB3 0.09 -0.11 0.00 -0.04 1.64 1.58 2hgcA17 LEU 40 HG 0.06 0.37 -0.00 -0.04 1.64 2.03 2hgcA17 LEU 40 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.65 2hgcA17 LEU 40 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 2hgcA17 LYS 41 H -0.01 0.51 -0.28 -0.55 8.42 8.09 2hgcA17 LYS 41 HA -0.04 0.11 0.58 -0.75 4.32 4.22 2hgcA17 LYS 41 HB2 0.10 0.03 0.14 -0.04 1.87 2.10 2hgcA17 LYS 41 HB3 0.04 0.12 0.19 -0.04 1.79 2.09 2hgcA17 LYS 41 HG2 0.04 0.02 0.13 -0.04 1.46 1.61 2hgcA17 LYS 41 HG3 0.21 -0.05 0.03 -0.04 1.46 1.60 2hgcA17 LYS 41 HD2 -0.05 0.03 -0.38 -0.04 1.69 1.25 2hgcA17 LYS 41 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 2hgcA17 LYS 41 HE2 -0.04 0.11 -0.01 -0.04 2.99 3.02 2hgcA17 LYS 41 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.78 2hgcA17 ARG 42 H -0.14 0.47 -0.07 -0.55 8.46 8.16 2hgcA17 ARG 42 HA -0.14 0.04 0.42 -0.75 4.34 3.90 2hgcA17 ARG 42 HB2 -0.31 0.07 0.20 -0.04 1.90 1.82 2hgcA17 ARG 42 HB3 -0.16 -0.04 0.05 -0.04 1.80 1.61 2hgcA17 ARG 42 HG2 -0.07 -0.04 0.05 -0.04 1.67 1.56 2hgcA17 ARG 42 HG3 -0.05 0.39 0.11 -0.04 1.67 2.07 2hgcA17 ARG 42 HD2 0.06 -0.04 -0.02 -0.04 3.22 3.19 2hgcA17 ARG 42 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2hgcA17 GLU 43 H -0.55 0.55 -0.12 -0.55 8.60 7.93 2hgcA17 GLU 43 HA -0.44 0.10 0.50 -0.75 4.29 3.69 2hgcA17 GLU 43 HB2 -1.07 0.11 0.08 -0.04 2.09 1.16 2hgcA17 GLU 43 HB3 -1.41 -0.04 0.05 -0.04 1.99 0.54 2hgcA17 GLU 43 HG2 -0.67 -0.02 -0.03 -0.04 2.34 1.58 2hgcA17 GLU 43 HG3 -0.56 -0.05 -0.00 -0.04 2.34 1.69 2hgcA17 GLY 44 H -0.32 0.23 -0.93 -0.55 8.43 6.87 2hgcA17 GLY 44 HA2 -0.15 0.12 0.30 -0.51 4.01 3.76 2hgcA17 GLY 44 HA3 -0.20 -0.01 0.29 -0.51 4.01 3.58 2hgcA17 TYR 45 H -0.23 0.82 0.09 -0.55 8.29 8.42 2hgcA17 TYR 45 HA -0.06 -0.02 0.71 -0.75 4.56 4.43 2hgcA17 TYR 45 HB2 -0.12 0.01 0.12 -0.04 3.06 3.03 2hgcA17 TYR 45 HB3 -0.07 -0.06 0.04 -0.04 2.98 2.85 2hgcA17 TYR 45 HD2 -0.18 -0.10 -0.17 -0.04 7.15 6.66 2hgcA17 TYR 45 HE2 -0.28 0.01 -0.09 -0.04 6.85 6.45 2hgcA17 ILE 46 H 0.03 0.26 0.03 -0.55 8.25 8.02 2hgcA17 ILE 46 HA 0.05 0.24 0.96 -0.75 4.18 4.68 2hgcA17 ILE 46 HB 0.03 0.07 -0.05 -0.04 1.89 1.90 2hgcA17 ILE 46 HG12 0.01 0.01 -0.14 -0.04 1.49 1.32 2hgcA17 ILE 46 HG13 0.06 -0.13 -0.15 -0.04 1.21 0.95 2hgcA17 ILE 46 HG23 0.06 0.02 -0.22 -0.04 0.93 0.74 2hgcA17 ILE 46 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 2hgcA17 ILE 47 H 0.04 0.74 0.32 -0.55 8.25 8.80 2hgcA17 ILE 47 HA 0.04 0.14 0.74 -0.75 4.18 4.35 2hgcA17 ILE 47 HB 0.03 -0.09 0.15 -0.04 1.89 1.95 2hgcA17 ILE 47 HG12 0.03 0.06 -0.25 -0.04 1.49 1.29 2hgcA17 ILE 47 HG13 0.03 0.00 -0.08 -0.04 1.21 1.12 2hgcA17 ILE 47 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 2hgcA17 ILE 47 HD13 0.03 0.05 -0.18 -0.04 0.88 0.75 2hgcA17 GLY 48 H 0.05 0.17 0.12 -0.55 8.43 8.23 2hgcA17 GLY 48 HA2 0.07 0.03 0.25 -0.51 4.01 3.85 2hgcA17 GLY 48 HA3 0.05 0.43 0.43 -0.51 4.01 4.41 2hgcA17 VAL 49 H 0.04 -0.02 -0.28 -0.55 8.24 7.44 2hgcA17 VAL 49 HA -0.01 0.16 0.49 -0.75 4.13 4.01 2hgcA17 VAL 49 HB -0.10 -0.03 -0.03 -0.04 2.12 1.93 2hgcA17 VAL 49 HG13 -0.43 0.01 -0.35 -0.04 0.97 0.16 2hgcA17 VAL 49 HG23 -0.03 0.00 -0.25 -0.04 0.95 0.63 2hgcA17 HIS 50 H 0.09 0.41 0.20 -0.55 8.41 8.56 2hgcA17 HIS 50 HA 0.08 0.09 0.70 -0.75 4.63 4.75 2hgcA17 HIS 50 HB2 0.21 0.08 0.11 -0.04 3.26 3.63 2hgcA17 HIS 50 HB3 0.30 -0.01 0.21 -0.04 3.20 3.66 2hgcA17 HIS 50 HD2 0.07 0.00 -0.02 -0.04 6.97 6.98 2hgcA17 HIS 50 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.62 2hgcA17 TYR 51 H 0.01 0.22 0.16 -0.55 8.29 8.14 2hgcA17 TYR 51 HA 0.08 0.16 0.77 -0.75 4.56 4.82 2hgcA17 TYR 51 HB2 -0.06 0.02 0.09 -0.04 3.06 3.07 2hgcA17 TYR 51 HB3 -0.01 -0.01 -0.14 -0.04 2.98 2.78 2hgcA17 TYR 51 HD2 -0.00 0.00 -0.12 -0.04 7.15 6.99 2hgcA17 TYR 51 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.73 2hgcA17 SER 52 H 0.27 0.44 0.12 -0.55 8.46 8.74 2hgcA17 SER 52 HA 0.06 0.14 0.84 -0.75 4.49 4.78 2hgcA17 SER 52 HB2 0.09 0.01 0.11 -0.04 3.95 4.12 2hgcA17 SER 52 HB3 0.05 -0.00 0.00 -0.04 3.93 3.94 2hgcA17 ASP 53 H 0.06 0.20 0.00 -0.55 8.40 8.12 2hgcA17 ASP 53 HA 0.05 0.04 0.36 -0.75 4.63 4.33 2hgcA17 ASP 53 HB2 0.09 0.11 0.21 -0.04 2.71 3.07 2hgcA17 ASP 53 HB3 0.05 0.03 0.08 -0.04 2.70 2.82 2hgcA17 ASP 54 H 0.10 0.41 0.20 -0.55 8.40 8.56 2hgcA17 ASP 54 HA 0.09 0.08 0.59 -0.75 4.63 4.63 2hgcA17 ASP 54 HB2 0.04 0.07 -0.15 -0.04 2.71 2.63 2hgcA17 ASP 54 HB3 0.05 -0.01 0.12 -0.04 2.70 2.81 2hgcA17 ARG 55 H 0.17 0.11 -0.17 -0.55 8.46 8.02 2hgcA17 ARG 55 HA 0.03 0.05 0.35 -0.75 4.34 4.02 2hgcA17 ARG 55 HB2 -0.01 0.29 0.14 -0.04 1.90 2.29 2hgcA17 ARG 55 HB3 -0.05 -0.01 -0.01 -0.04 1.80 1.69 2hgcA17 ARG 55 HG2 -0.31 -0.03 -0.04 -0.04 1.67 1.25 2hgcA17 ARG 55 HG3 -0.37 0.03 -0.31 -0.04 1.67 0.98 2hgcA17 ARG 55 HD2 -0.03 0.00 0.07 -0.04 3.22 3.22 2hgcA17 ARG 55 HD3 -0.04 0.05 0.11 -0.04 3.22 3.29 2hgcA17 PRO 56 HA -0.49 0.09 0.43 -0.51 4.44 3.96 2hgcA17 PRO 56 HB2 -0.10 0.01 0.07 -0.04 2.28 2.22 2hgcA17 PRO 56 HB3 -0.37 0.06 -0.06 -0.04 2.02 1.60 2hgcA17 PRO 56 HG2 0.03 0.03 0.05 -0.04 2.03 2.11 2hgcA17 PRO 56 HG3 0.18 0.05 -0.02 -0.04 2.03 2.21 2hgcA17 PRO 56 HD2 0.04 0.10 0.13 -0.04 3.68 3.91 2hgcA17 PRO 56 HD3 0.09 0.10 0.10 -0.04 3.65 3.89 2hgcA17 HIS 57 H -0.02 0.65 0.27 -0.55 8.41 8.76 2hgcA17 HIS 57 HA -0.22 0.02 0.54 -0.75 4.63 4.21 2hgcA17 HIS 57 HB2 -0.06 0.23 0.26 -0.04 3.26 3.64 2hgcA17 HIS 57 HB3 -0.99 -0.04 -0.04 -0.04 3.20 2.10 2hgcA17 HIS 57 HD2 0.04 0.11 0.16 -0.04 6.97 7.23 2hgcA17 HIS 57 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 2hgcA17 LEU 58 H -0.16 0.20 0.17 -0.55 8.37 8.03 2hgcA17 LEU 58 HA -0.08 0.11 0.81 -0.75 4.35 4.45 2hgcA17 LEU 58 HB2 0.01 -0.06 0.21 -0.04 1.64 1.76 2hgcA17 LEU 58 HB3 0.02 0.06 0.05 -0.04 1.64 1.72 2hgcA17 LEU 58 HG 0.06 0.08 -0.07 -0.04 1.64 1.67 2hgcA17 LEU 58 HD13 0.17 0.00 -0.00 -0.04 0.93 1.06 2hgcA17 LEU 58 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.68 2hgcA17 TYR 59 H 0.02 0.23 0.09 -0.55 8.29 8.08 2hgcA17 TYR 59 HA 0.02 0.15 0.79 -0.75 4.56 4.77 2hgcA17 TYR 59 HB2 -0.01 0.29 0.08 -0.04 3.06 3.38 2hgcA17 TYR 59 HB3 -0.01 -0.14 0.17 -0.04 2.98 2.95 2hgcA17 TYR 59 HD2 -0.00 0.05 0.04 -0.04 7.15 7.20 2hgcA17 TYR 59 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 2hgcA17 LYS 60 H 0.16 0.09 0.12 -0.55 8.42 8.23 2hgcA17 LYS 60 HA 0.05 0.33 0.39 -0.75 4.32 4.33 2hgcA17 LYS 60 HB2 0.04 -0.11 0.09 -0.04 1.87 1.86 2hgcA17 LYS 60 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 2hgcA17 LYS 60 HG2 0.03 0.25 0.09 -0.04 1.46 1.79 2hgcA17 LYS 60 HG3 0.06 -0.12 0.09 -0.04 1.46 1.45 2hgcA17 LYS 60 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 2hgcA17 LYS 60 HD3 0.02 -0.07 0.04 -0.04 1.68 1.63 2hgcA17 LYS 60 HE2 0.01 -0.06 0.03 -0.04 2.99 2.92 2hgcA17 LYS 60 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 2hgcA17 LEU 61 H 0.09 -0.03 -0.20 -0.55 8.37 7.69 2hgcA17 LEU 61 HA 0.03 0.23 0.90 -0.75 4.35 4.75 2hgcA17 LEU 61 HB2 -0.02 -0.06 0.12 -0.04 1.64 1.64 2hgcA17 LEU 61 HB3 -0.00 0.02 -0.00 -0.04 1.64 1.62 2hgcA17 LEU 61 HG -0.00 -0.08 -0.18 -0.04 1.64 1.34 2hgcA17 LEU 61 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2hgcA17 LEU 61 HD23 0.00 0.07 -0.05 -0.04 0.89 0.86 2hgcA17 GLY 62 H 0.04 0.23 -0.08 -0.55 8.43 8.08 2hgcA17 GLY 62 HA2 0.06 -0.09 0.35 -0.51 4.01 3.82 2hgcA17 GLY 62 HA3 0.10 0.21 0.77 -0.51 4.01 4.58 2hgcA17 PRO 63 HA 0.04 0.07 0.23 -0.51 4.44 4.26 2hgcA17 PRO 63 HB2 0.03 0.08 -0.02 -0.04 2.28 2.32 2hgcA17 PRO 63 HB3 0.03 -0.07 -0.06 -0.04 2.02 1.87 2hgcA17 PRO 63 HG2 0.04 0.11 -0.05 -0.04 2.03 2.09 2hgcA17 PRO 63 HG3 0.03 -0.09 -0.02 -0.04 2.03 1.90 2hgcA17 PRO 63 HD2 0.06 0.22 -0.23 -0.04 3.68 3.70 2hgcA17 PRO 63 HD3 0.09 0.05 -0.08 -0.04 3.65 3.67 2hgcA17 GLU 64 H 0.04 0.67 0.39 -0.55 8.60 9.16 2hgcA17 GLU 64 HA 0.05 0.17 0.80 -0.75 4.29 4.55 2hgcA17 GLU 64 HB2 0.04 -0.07 0.03 -0.04 2.09 2.05 2hgcA17 GLU 64 HB3 0.04 0.01 0.00 -0.04 1.99 2.01 2hgcA17 GLU 64 HG2 0.03 0.19 -0.32 -0.04 2.34 2.20 2hgcA17 GLU 64 HG3 0.03 -0.08 -0.04 -0.04 2.34 2.21 2hgcA17 LEU 65 H 0.09 0.19 0.15 -0.55 8.37 8.25 2hgcA17 LEU 65 HA 0.08 0.20 1.02 -0.75 4.35 4.90 2hgcA17 LEU 65 HB2 0.18 0.00 0.10 -0.04 1.64 1.88 2hgcA17 LEU 65 HB3 0.11 0.02 0.06 -0.04 1.64 1.79 2hgcA17 LEU 65 HG 0.10 -0.01 -0.10 -0.04 1.64 1.59 2hgcA17 LEU 65 HD13 0.17 -0.02 -0.17 -0.04 0.93 0.87 2hgcA17 LEU 65 HD23 0.17 0.02 -0.06 -0.04 0.89 0.98 2hgcA17 THR 66 H 0.08 0.62 0.32 -0.55 8.28 8.75 2hgcA17 THR 66 HA 0.05 0.22 0.74 -0.75 4.39 4.64 2hgcA17 THR 66 HB 0.03 -0.12 0.21 -0.04 4.32 4.39 2hgcA17 THR 66 HG23 0.02 0.04 -0.24 -0.04 1.22 1.01 2hgcA17 GLU 67 H 0.04 0.23 0.20 -0.55 8.60 8.52 2hgcA17 GLU 67 HA 0.05 0.13 0.58 -0.75 4.29 4.30 2hgcA17 GLU 67 HB2 0.03 0.06 0.16 -0.04 2.09 2.30 2hgcA17 GLU 67 HB3 0.03 0.01 0.14 -0.04 1.99 2.12 2hgcA17 GLU 67 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 2hgcA17 GLU 67 HG3 0.03 -0.02 -0.06 -0.04 2.34 2.26 2hgcA17 LYS 68 H 0.05 0.12 -0.01 -0.55 8.42 8.02 2hgcA17 LYS 68 HA 0.09 0.08 0.42 -0.75 4.32 4.15 2hgcA17 LYS 68 HB2 0.00 -0.05 0.17 -0.04 1.87 1.95 2hgcA17 LYS 68 HB3 0.01 0.26 0.04 -0.04 1.79 2.06 2hgcA17 LYS 68 HG2 0.02 -0.07 0.06 -0.04 1.46 1.44 2hgcA17 LYS 68 HG3 -0.08 0.09 0.05 -0.04 1.46 1.48 2hgcA17 LYS 68 HD2 -0.16 0.12 -0.15 -0.04 1.69 1.46 2hgcA17 LYS 68 HD3 0.21 -0.12 0.03 -0.04 1.68 1.76 2hgcA17 LYS 68 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 2hgcA17 LYS 68 HE3 -0.16 0.11 0.03 -0.04 2.99 2.93 2hgcA17 GLY 69 H 0.14 0.05 -0.24 -0.55 8.43 7.83 2hgcA17 GLY 69 HA2 0.32 0.06 0.52 -0.51 4.01 4.40 2hgcA17 GLY 69 HA3 0.18 0.19 0.43 -0.51 4.01 4.30 2hgcA17 GLU 70 H 0.08 0.59 -0.10 -0.55 8.60 8.62 2hgcA17 GLU 70 HA -0.04 0.05 0.41 -0.75 4.29 3.95 2hgcA17 GLU 70 HB2 0.02 0.10 0.09 -0.04 2.09 2.25 2hgcA17 GLU 70 HB3 0.02 0.02 0.14 -0.04 1.99 2.12 2hgcA17 GLU 70 HG2 -0.06 -0.03 -0.08 -0.04 2.34 2.13 2hgcA17 GLU 70 HG3 -0.18 -0.00 0.04 -0.04 2.34 2.16 2hgcA17 ASN 71 H 0.07 0.65 -0.15 -0.55 8.53 8.56 2hgcA17 ASN 71 HA 0.02 0.04 0.50 -0.75 4.76 4.57 2hgcA17 ASN 71 HB2 0.09 0.11 0.16 -0.04 2.88 3.20 2hgcA17 ASN 71 HB3 0.06 -0.04 0.00 -0.04 2.79 2.77 2hgcA17 ASN 71 HD21 0.03 -0.02 -0.00 -0.04 7.03 6.99 2hgcA17 ASN 71 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.72 2hgcA17 TYR 72 H 0.19 0.38 -0.38 -0.55 8.29 7.92 2hgcA17 TYR 72 HA -0.01 -0.00 0.40 -0.75 4.56 4.19 2hgcA17 TYR 72 HB2 -0.01 0.14 0.16 -0.04 3.06 3.31 2hgcA17 TYR 72 HB3 -0.22 0.20 0.15 -0.04 2.98 3.06 2hgcA17 TYR 72 HD2 -0.10 0.06 -0.09 -0.04 7.15 6.97 2hgcA17 TYR 72 HE2 -0.03 -0.06 -0.17 -0.04 6.85 6.56 2hgcA17 LEU 73 H 0.08 0.42 -0.34 -0.55 8.37 7.99 2hgcA17 LEU 73 HA 0.32 -0.01 0.37 -0.75 4.35 4.28 2hgcA17 LEU 73 HB2 -0.02 0.25 0.16 -0.04 1.64 1.99 2hgcA17 LEU 73 HB3 0.10 -0.02 0.00 -0.04 1.64 1.68 2hgcA17 LEU 73 HG 0.03 0.26 0.08 -0.04 1.64 1.97 2hgcA17 LEU 73 HD13 -0.24 -0.01 -0.03 -0.04 0.93 0.61 2hgcA17 LEU 73 HD23 -0.01 -0.05 -0.09 -0.04 0.89 0.71 2hgcA17 LYS 74 H -0.02 0.35 -0.26 -0.55 8.42 7.93 2hgcA17 LYS 74 HA -0.04 0.07 0.40 -0.75 4.32 3.99 2hgcA17 LYS 74 HB2 -0.03 0.12 0.15 -0.04 1.87 2.07 2hgcA17 LYS 74 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.74 2hgcA17 LYS 74 HG2 -0.03 0.12 0.08 -0.04 1.46 1.58 2hgcA17 LYS 74 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 2hgcA17 LYS 74 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2hgcA17 LYS 74 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2hgcA17 LYS 74 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.86 2hgcA17 LYS 74 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2hgcA17 GLU 75 H -0.12 0.39 -0.22 -0.55 8.60 8.10 2hgcA17 GLU 75 HA -0.11 0.09 0.56 -0.75 4.29 4.08 2hgcA17 GLU 75 HB2 -0.20 0.03 0.17 -0.04 2.09 2.04 2hgcA17 GLU 75 HB3 -0.12 -0.05 0.03 -0.04 1.99 1.80 2hgcA17 GLU 75 HG2 -0.03 -0.03 0.00 -0.04 2.34 2.24 2hgcA17 GLU 75 HG3 -0.03 0.21 0.03 -0.04 2.34 2.51 2hgcA17 ASN 76 H -0.46 0.80 0.01 -0.55 8.53 8.34 2hgcA17 ASN 76 HA -0.36 0.08 0.55 -0.75 4.76 4.27 2hgcA17 ASN 76 HB2 -1.12 0.03 0.10 -0.04 2.88 1.85 2hgcA17 ASN 76 HB3 -0.72 0.02 0.04 -0.04 2.79 2.09 2hgcA17 ASN 76 HD21 -0.34 0.03 0.28 -0.04 7.03 6.96 2hgcA17 ASN 76 HD22 -0.25 -0.06 0.07 -0.04 7.74 7.46 2hgcA17 GLY 77 H -0.34 0.17 -0.78 -0.55 8.43 6.93 2hgcA17 GLY 77 HA2 -0.58 0.01 0.43 -0.51 4.01 3.36 2hgcA17 GLY 77 HA3 -0.18 0.08 0.32 -0.51 4.01 3.72 2hgcA17 THR 78 H -0.20 0.10 -0.86 -0.55 8.28 6.78 2hgcA17 THR 78 HA -0.05 0.17 0.64 -0.75 4.39 4.39 2hgcA17 THR 78 HB -0.06 0.02 0.04 -0.04 4.32 4.28 2hgcA17 THR 78 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.09 2hgcA17 TRP 79 H -0.00 0.19 -0.56 -0.55 7.97 7.05 2hgcA17 TRP 79 HA -0.07 0.02 0.76 -0.75 4.62 4.58 2hgcA17 TRP 79 HB2 -0.15 0.00 0.11 -0.04 3.23 3.15 2hgcA17 TRP 79 HB3 -0.11 0.05 0.10 -0.04 3.23 3.23 2hgcA17 TRP 79 HD1 -0.02 0.02 0.09 -0.04 7.22 7.28 2hgcA17 TRP 79 HE1 0.02 -0.03 0.02 -0.04 10.20 10.17 2hgcA17 TRP 79 HE3 0.31 0.06 -0.08 -0.04 7.59 7.84 2hgcA17 TRP 79 HZ2 0.04 -0.03 -0.04 -0.04 7.44 7.36 2hgcA17 TRP 79 HZ3 0.09 0.01 -0.04 -0.04 7.13 7.15 2hgcA17 TRP 79 HH2 0.05 0.03 -0.04 -0.04 7.19 7.18 2hgcA17 SER 80 H -0.48 0.01 0.11 -0.55 8.46 7.55 2hgcA17 SER 80 HA -0.52 -0.08 0.38 -0.75 4.49 3.52 2hgcA17 SER 80 HB2 -0.39 0.34 0.18 -0.04 3.95 4.04 2hgcA17 SER 80 HB3 -0.41 0.00 0.11 -0.04 3.93 3.59 2hgcA17 LYS 81 H -0.21 0.14 0.17 -0.55 8.42 7.96 2hgcA17 LYS 81 HA -0.09 0.27 0.67 -0.75 4.32 4.42 2hgcA17 LYS 81 HB2 -0.08 -0.05 -0.03 -0.04 1.87 1.67 2hgcA17 LYS 81 HB3 -0.06 -0.11 0.11 -0.04 1.79 1.70 2hgcA17 LYS 81 HG2 -0.05 0.07 0.01 -0.04 1.46 1.45 2hgcA17 LYS 81 HG3 -0.08 0.04 -0.51 -0.04 1.46 0.88 2hgcA17 LYS 81 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.49 2hgcA17 LYS 81 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.56 2hgcA17 LYS 81 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2hgcA17 LYS 81 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2hgcA17 ALA 82 H -0.05 0.17 0.05 -0.55 8.40 8.01 2hgcA17 ALA 82 HA -0.04 0.05 0.20 -0.75 4.34 3.79 2hgcA17 ALA 82 HB3 -0.05 0.06 0.03 -0.04 1.41 1.41