============================================================================= 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 -9.070 2.441 -5.973 -99.200 -91.000 PHE 11 1.000 -0.794 0.073 -11.124 -99.200 -91.000 PHE 29 1.000 2.674 5.087 5.390 -99.200 -91.000 PHE 35 1.000 -5.356 -5.943 6.471 -99.200 -91.000 TYR 41 0.840 -4.706 -6.923 0.446 -99.200 -91.000 HIS 46 0.900 13.263 -3.320 0.971 -99.200 -91.000 TYR 47 0.840 8.309 -4.365 7.835 -99.200 -91.000 HIS 53 0.900 11.749 3.075 7.822 -99.200 -91.000 TYR 55 0.840 13.727 2.890 1.814 -99.200 -91.000 TYR 68 0.840 -8.922 -4.680 -1.576 -99.200 -91.000 TRP 75 1.040 -12.512 5.250 -2.609 -99.200 -91.000 TRP6 75 1.020 -11.016 6.892 -3.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgcA9 LYS 5 H 0.08 0.17 0.13 -0.55 8.42 8.24 2hgcA9 LYS 5 HA -0.06 0.08 0.23 -0.75 4.32 3.82 2hgcA9 LYS 5 HB2 0.20 -0.06 0.05 -0.04 1.87 2.03 2hgcA9 LYS 5 HB3 0.64 0.02 -0.02 -0.04 1.79 2.39 2hgcA9 LYS 5 HG2 0.51 0.13 0.04 -0.04 1.46 2.09 2hgcA9 LYS 5 HG3 0.20 -0.02 0.06 -0.04 1.46 1.66 2hgcA9 LYS 5 HD2 0.21 -0.04 0.01 -0.04 1.69 1.83 2hgcA9 LYS 5 HD3 0.43 0.00 -0.03 -0.04 1.68 2.04 2hgcA9 LYS 5 HE2 0.13 0.11 0.01 -0.04 2.99 3.19 2hgcA9 LYS 5 HE3 0.12 -0.02 0.02 -0.04 2.99 3.07 2hgcA9 LEU 6 H 0.01 0.19 0.13 -0.55 8.37 8.14 2hgcA9 LEU 6 HA -0.12 0.12 0.47 -0.75 4.35 4.06 2hgcA9 LEU 6 HB2 -0.00 0.02 0.14 -0.04 1.64 1.75 2hgcA9 LEU 6 HB3 -0.02 0.03 -0.00 -0.04 1.64 1.60 2hgcA9 LEU 6 HG 0.01 0.04 0.01 -0.04 1.64 1.65 2hgcA9 LEU 6 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 2hgcA9 LEU 6 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 2hgcA9 ARG 7 H -0.00 0.16 -0.17 -0.55 8.46 7.89 2hgcA9 ARG 7 HA -0.06 0.08 0.36 -0.75 4.34 3.97 2hgcA9 ARG 7 HB2 0.15 0.04 -0.02 -0.04 1.90 2.03 2hgcA9 ARG 7 HB3 -0.30 0.07 0.05 -0.04 1.80 1.58 2hgcA9 ARG 7 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 2hgcA9 ARG 7 HG3 0.01 -0.11 0.02 -0.04 1.67 1.56 2hgcA9 ARG 7 HD2 0.11 0.03 -0.01 -0.04 3.22 3.31 2hgcA9 ARG 7 HD3 0.07 0.05 -0.02 -0.04 3.22 3.28 2hgcA9 TYR 8 H -0.06 0.11 -0.71 -0.55 8.29 7.09 2hgcA9 TYR 8 HA -0.09 0.19 0.79 -0.75 4.56 4.70 2hgcA9 TYR 8 HB2 -0.19 0.02 -0.05 -0.04 3.06 2.80 2hgcA9 TYR 8 HB3 -0.55 0.09 0.09 -0.04 2.98 2.57 2hgcA9 TYR 8 HD2 -0.67 -0.06 -0.10 -0.04 7.15 6.27 2hgcA9 TYR 8 HE2 0.09 0.01 -0.05 -0.04 6.85 6.86 2hgcA9 ALA 9 H -0.43 0.39 0.10 -0.55 8.40 7.92 2hgcA9 ALA 9 HA -0.64 0.10 0.33 -0.75 4.34 3.38 2hgcA9 ALA 9 HB3 -0.41 0.01 0.10 -0.04 1.41 1.06 2hgcA9 ILE 10 H -0.16 0.67 0.00 -0.55 8.25 8.21 2hgcA9 ILE 10 HA -0.05 0.06 0.33 -0.75 4.18 3.77 2hgcA9 ILE 10 HB -0.07 0.03 0.03 -0.04 1.89 1.84 2hgcA9 ILE 10 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.42 2hgcA9 ILE 10 HG13 -0.05 0.07 0.11 -0.04 1.21 1.29 2hgcA9 ILE 10 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2hgcA9 ILE 10 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 2hgcA9 LEU 11 H -0.13 0.19 -0.41 -0.55 8.37 7.47 2hgcA9 LEU 11 HA -0.03 0.02 0.31 -0.75 4.35 3.90 2hgcA9 LEU 11 HB2 -0.09 0.16 0.01 -0.04 1.64 1.68 2hgcA9 LEU 11 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.53 2hgcA9 LEU 11 HG -0.01 -0.05 -0.06 -0.04 1.64 1.48 2hgcA9 LEU 11 HD13 -0.09 0.05 -0.03 -0.04 0.93 0.82 2hgcA9 LEU 11 HD23 -0.06 0.01 -0.00 -0.04 0.89 0.80 2hgcA9 LYS 12 H -0.30 0.48 -0.40 -0.55 8.42 7.64 2hgcA9 LYS 12 HA -0.17 0.04 0.46 -0.75 4.32 3.89 2hgcA9 LYS 12 HB2 -0.83 0.16 0.08 -0.04 1.87 1.24 2hgcA9 LYS 12 HB3 -0.35 0.08 0.12 -0.04 1.79 1.60 2hgcA9 LYS 12 HG2 -0.15 -0.07 0.02 -0.04 1.46 1.22 2hgcA9 LYS 12 HG3 -0.36 0.02 0.00 -0.04 1.46 1.08 2hgcA9 LYS 12 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.58 2hgcA9 LYS 12 HD3 -0.17 -0.01 -0.03 -0.04 1.68 1.43 2hgcA9 LYS 12 HE2 -0.10 0.07 -0.16 -0.04 2.99 2.75 2hgcA9 LYS 12 HE3 -0.03 -0.05 -0.19 -0.04 2.99 2.68 2hgcA9 GLU 13 H -0.11 0.57 -0.11 -0.55 8.60 8.40 2hgcA9 GLU 13 HA -0.00 0.04 0.43 -0.75 4.29 4.00 2hgcA9 GLU 13 HB2 -0.01 0.10 0.13 -0.04 2.09 2.27 2hgcA9 GLU 13 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 2hgcA9 GLU 13 HG2 -0.06 0.22 0.08 -0.04 2.34 2.54 2hgcA9 GLU 13 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2hgcA9 ILE 14 H -0.00 0.55 -0.22 -0.55 8.25 8.02 2hgcA9 ILE 14 HA 0.02 -0.05 0.36 -0.75 4.18 3.76 2hgcA9 ILE 14 HB 0.02 0.10 0.06 -0.04 1.89 2.03 2hgcA9 ILE 14 HG12 0.02 -0.07 -0.09 -0.04 1.49 1.31 2hgcA9 ILE 14 HG13 0.00 0.26 -0.02 -0.04 1.21 1.41 2hgcA9 ILE 14 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.68 2hgcA9 ILE 14 HD13 -0.02 -0.04 -0.17 -0.04 0.88 0.62 2hgcA9 PHE 15 H 0.13 0.48 -0.31 -0.55 8.34 8.08 2hgcA9 PHE 15 HA -0.01 0.02 0.37 -0.75 4.62 4.24 2hgcA9 PHE 15 HB2 -0.04 0.08 0.12 -0.04 3.15 3.27 2hgcA9 PHE 15 HB3 -0.05 0.06 0.18 -0.04 3.06 3.21 2hgcA9 PHE 15 HD2 -0.01 0.01 -0.19 -0.04 7.28 7.05 2hgcA9 PHE 15 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 2hgcA9 PHE 15 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.25 2hgcA9 GLU 16 H 0.16 0.66 -0.00 -0.55 8.60 8.87 2hgcA9 GLU 16 HA 0.17 0.07 0.42 -0.75 4.29 4.19 2hgcA9 GLU 16 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 2hgcA9 GLU 16 HB3 0.07 -0.04 0.02 -0.04 1.99 2.00 2hgcA9 GLU 16 HG2 0.08 0.13 0.09 -0.04 2.34 2.60 2hgcA9 GLU 16 HG3 0.04 -0.06 -0.00 -0.04 2.34 2.28 2hgcA9 GLY 17 H 0.04 0.48 -0.05 -0.55 8.43 8.36 2hgcA9 GLY 17 HA2 0.02 0.07 0.47 -0.51 4.01 4.07 2hgcA9 GLY 17 HA3 0.02 -0.02 0.29 -0.51 4.01 3.79 2hgcA9 ASN 18 H 0.01 0.18 -0.47 -0.55 8.53 7.70 2hgcA9 ASN 18 HA -0.03 0.16 0.31 -0.75 4.76 4.44 2hgcA9 ASN 18 HB2 -0.03 0.00 -0.22 -0.04 2.88 2.59 2hgcA9 ASN 18 HB3 -0.01 0.15 0.12 -0.04 2.79 3.01 2hgcA9 ASN 18 HD21 -0.10 0.07 0.06 -0.04 7.03 7.02 2hgcA9 ASN 18 HD22 -0.06 -0.07 0.07 -0.04 7.74 7.64 2hgcA9 THR 19 H 0.01 -0.04 -0.45 -0.55 8.28 7.26 2hgcA9 THR 19 HA 0.02 -0.07 0.01 -0.75 4.39 3.60 2hgcA9 THR 19 HB 0.03 -0.15 -0.03 -0.04 4.32 4.13 2hgcA9 THR 19 HG23 0.03 -0.05 -0.10 -0.04 1.22 1.05 2hgcA9 PRO 20 HA 0.02 0.05 0.13 -0.51 4.44 4.13 2hgcA9 PRO 20 HB2 -0.04 -0.07 -0.10 -0.04 2.28 2.04 2hgcA9 PRO 20 HB3 -0.03 0.04 -0.58 -0.04 2.02 1.41 2hgcA9 PRO 20 HG2 0.00 -0.03 -0.09 -0.04 2.03 1.87 2hgcA9 PRO 20 HG3 0.04 0.00 0.02 -0.04 2.03 2.05 2hgcA9 PRO 20 HD2 0.02 0.11 0.25 -0.04 3.68 4.02 2hgcA9 PRO 20 HD3 0.05 0.00 0.00 -0.04 3.65 3.67 2hgcA9 LEU 21 H 0.03 0.18 -0.01 -0.55 8.37 8.02 2hgcA9 LEU 21 HA -0.03 0.09 0.41 -0.75 4.35 4.07 2hgcA9 LEU 21 HB2 -0.01 0.02 -0.03 -0.04 1.64 1.58 2hgcA9 LEU 21 HB3 0.02 0.18 -0.19 -0.04 1.64 1.61 2hgcA9 LEU 21 HG 0.16 -0.06 -0.09 -0.04 1.64 1.62 2hgcA9 LEU 21 HD13 0.07 0.00 -0.11 -0.04 0.93 0.86 2hgcA9 LEU 21 HD23 0.10 -0.01 -0.15 -0.04 0.89 0.78 2hgcA9 SER 22 H -0.11 0.19 0.07 -0.55 8.46 8.06 2hgcA9 SER 22 HA -0.38 0.18 0.64 -0.75 4.49 4.18 2hgcA9 SER 22 HB2 -0.14 -0.04 0.05 -0.04 3.95 3.78 2hgcA9 SER 22 HB3 -0.18 -0.04 0.15 -0.04 3.93 3.82 2hgcA9 GLU 23 H -0.56 0.20 0.16 -0.55 8.60 7.85 2hgcA9 GLU 23 HA -0.60 0.12 0.34 -0.75 4.29 3.40 2hgcA9 GLU 23 HB2 -0.14 0.19 -0.32 -0.04 2.09 1.79 2hgcA9 GLU 23 HB3 -0.34 0.03 -0.09 -0.04 1.99 1.54 2hgcA9 GLU 23 HG2 -0.12 -0.07 0.06 -0.04 2.34 2.18 2hgcA9 GLU 23 HG3 -0.36 0.04 0.17 -0.04 2.34 2.15 2hgcA9 ASN 24 H -0.17 0.07 -0.06 -0.55 8.53 7.82 2hgcA9 ASN 24 HA -0.06 0.17 0.47 -0.75 4.76 4.59 2hgcA9 ASN 24 HB2 -0.04 0.09 0.08 -0.04 2.88 2.96 2hgcA9 ASN 24 HB3 -0.06 -0.04 0.09 -0.04 2.79 2.73 2hgcA9 ASN 24 HD21 -0.10 -0.11 0.06 -0.04 7.03 6.84 2hgcA9 ASN 24 HD22 -0.07 0.07 -0.02 -0.04 7.74 7.68 2hgcA9 ASP 25 H -0.14 -0.07 -0.76 -0.55 8.40 6.87 2hgcA9 ASP 25 HA -0.04 0.16 0.48 -0.75 4.63 4.47 2hgcA9 ASP 25 HB2 -0.07 -0.08 0.04 -0.04 2.71 2.56 2hgcA9 ASP 25 HB3 -0.10 0.07 0.11 -0.04 2.70 2.74 2hgcA9 ILE 26 H -0.10 0.42 -0.08 -0.55 8.25 7.94 2hgcA9 ILE 26 HA 0.00 0.14 0.55 -0.75 4.18 4.12 2hgcA9 ILE 26 HB 0.03 -0.00 -0.02 -0.04 1.89 1.85 2hgcA9 ILE 26 HG12 0.04 0.03 -0.27 -0.04 1.49 1.25 2hgcA9 ILE 26 HG13 0.03 0.04 -0.02 -0.04 1.21 1.21 2hgcA9 ILE 26 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 2hgcA9 ILE 26 HD13 0.09 -0.03 -0.11 -0.04 0.88 0.79 2hgcA9 GLY 27 H -0.04 0.35 -0.05 -0.55 8.43 8.15 2hgcA9 GLY 27 HA2 -0.00 0.05 0.18 -0.51 4.01 3.73 2hgcA9 GLY 27 HA3 0.02 0.21 0.89 -0.51 4.01 4.62 2hgcA9 VAL 28 H -0.02 0.61 0.27 -0.55 8.24 8.55 2hgcA9 VAL 28 HA 0.03 0.20 0.74 -0.75 4.13 4.35 2hgcA9 VAL 28 HB 0.07 -0.15 0.13 -0.04 2.12 2.13 2hgcA9 VAL 28 HG13 0.06 0.02 -0.25 -0.04 0.97 0.76 2hgcA9 VAL 28 HG23 0.14 0.00 -0.13 -0.04 0.95 0.92 2hgcA9 THR 29 H 0.04 0.13 0.14 -0.55 8.28 8.04 2hgcA9 THR 29 HA 0.00 0.23 0.75 -0.75 4.39 4.61 2hgcA9 THR 29 HB 0.02 -0.08 0.15 -0.04 4.32 4.37 2hgcA9 THR 29 HG23 0.01 0.06 0.02 -0.04 1.22 1.28 2hgcA9 GLU 30 H 0.00 0.26 0.18 -0.55 8.60 8.50 2hgcA9 GLU 30 HA 0.07 0.06 0.51 -0.75 4.29 4.18 2hgcA9 GLU 30 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 2hgcA9 GLU 30 HB3 0.03 0.08 0.12 -0.04 1.99 2.18 2hgcA9 GLU 30 HG2 -0.04 -0.05 0.14 -0.04 2.34 2.35 2hgcA9 GLU 30 HG3 -0.00 0.01 0.17 -0.04 2.34 2.47 2hgcA9 ASP 31 H 0.03 0.09 -0.14 -0.55 8.40 7.84 2hgcA9 ASP 31 HA 0.03 0.13 0.37 -0.75 4.63 4.41 2hgcA9 ASP 31 HB2 0.03 -0.12 0.09 -0.04 2.71 2.67 2hgcA9 ASP 31 HB3 0.02 0.11 -0.02 -0.04 2.70 2.76 2hgcA9 GLN 32 H 0.05 0.05 -0.21 -0.55 8.47 7.82 2hgcA9 GLN 32 HA 0.02 0.11 0.39 -0.75 4.36 4.12 2hgcA9 GLN 32 HB2 0.06 0.00 0.09 -0.04 2.15 2.27 2hgcA9 GLN 32 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 2hgcA9 GLN 32 HG2 0.01 0.06 0.01 -0.04 2.40 2.45 2hgcA9 GLN 32 HG3 0.03 -0.10 0.07 -0.04 2.39 2.35 2hgcA9 GLN 32 HE21 0.02 0.06 0.02 -0.04 6.97 7.03 2hgcA9 GLN 32 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2hgcA9 PHE 33 H 0.17 0.43 -0.28 -0.55 8.34 8.10 2hgcA9 PHE 33 HA -0.02 0.04 0.36 -0.75 4.62 4.26 2hgcA9 PHE 33 HB2 -0.02 0.04 0.02 -0.04 3.15 3.14 2hgcA9 PHE 33 HB3 -0.03 -0.01 0.22 -0.04 3.06 3.19 2hgcA9 PHE 33 HD2 -0.05 0.00 -0.06 -0.04 7.28 7.13 2hgcA9 PHE 33 HE2 -0.07 0.05 -0.07 -0.04 7.38 7.25 2hgcA9 PHE 33 HZ -0.06 0.09 0.01 -0.04 7.32 7.32 2hgcA9 ASP 34 H 0.15 0.73 0.11 -0.55 8.40 8.85 2hgcA9 ASP 34 HA -0.09 0.03 0.40 -0.75 4.63 4.22 2hgcA9 ASP 34 HB2 0.04 0.09 0.15 -0.04 2.71 2.94 2hgcA9 ASP 34 HB3 0.01 -0.00 0.05 -0.04 2.70 2.72 2hgcA9 ASP 35 H 0.01 0.40 -0.25 -0.55 8.40 8.01 2hgcA9 ASP 35 HA 0.01 0.03 0.39 -0.75 4.63 4.31 2hgcA9 ASP 35 HB2 0.00 0.04 0.13 -0.04 2.71 2.84 2hgcA9 ASP 35 HB3 -0.01 0.04 0.15 -0.04 2.70 2.84 2hgcA9 ALA 36 H -0.05 0.54 -0.20 -0.55 8.40 8.14 2hgcA9 ALA 36 HA 0.03 0.01 0.41 -0.75 4.34 4.03 2hgcA9 ALA 36 HB3 -0.07 0.01 0.11 -0.04 1.41 1.42 2hgcA9 VAL 37 H -0.23 0.70 -0.03 -0.55 8.24 8.13 2hgcA9 VAL 37 HA -0.15 -0.00 0.31 -0.75 4.13 3.54 2hgcA9 VAL 37 HB -0.27 0.08 0.10 -0.04 2.12 1.99 2hgcA9 VAL 37 HG13 -0.19 -0.01 -0.15 -0.04 0.97 0.58 2hgcA9 VAL 37 HG23 -0.81 0.07 -0.01 -0.04 0.95 0.16 2hgcA9 ASN 38 H -0.02 0.55 -0.20 -0.55 8.53 8.31 2hgcA9 ASN 38 HA 0.09 0.02 0.44 -0.75 4.76 4.56 2hgcA9 ASN 38 HB2 0.06 0.13 0.16 -0.04 2.88 3.18 2hgcA9 ASN 38 HB3 0.06 -0.03 0.03 -0.04 2.79 2.80 2hgcA9 ASN 38 HD21 0.05 -0.02 -0.04 -0.04 7.03 6.98 2hgcA9 ASN 38 HD22 0.09 -0.08 -0.02 -0.04 7.74 7.68 2hgcA9 PHE 39 H 0.15 0.51 -0.14 -0.55 8.34 8.30 2hgcA9 PHE 39 HA -0.04 0.02 0.45 -0.75 4.62 4.29 2hgcA9 PHE 39 HB2 -0.02 0.03 0.14 -0.04 3.15 3.25 2hgcA9 PHE 39 HB3 -0.02 0.11 0.21 -0.04 3.06 3.32 2hgcA9 PHE 39 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 2hgcA9 PHE 39 HE2 0.06 -0.00 -0.03 -0.04 7.38 7.36 2hgcA9 PHE 39 HZ 0.05 0.02 -0.02 -0.04 7.32 7.32 2hgcA9 LEU 40 H 0.09 0.71 -0.12 -0.55 8.37 8.51 2hgcA9 LEU 40 HA 0.09 0.01 0.36 -0.75 4.35 4.05 2hgcA9 LEU 40 HB2 -0.01 0.15 0.15 -0.04 1.64 1.89 2hgcA9 LEU 40 HB3 0.06 -0.10 0.01 -0.04 1.64 1.57 2hgcA9 LEU 40 HG 0.11 0.32 -0.01 -0.04 1.64 2.02 2hgcA9 LEU 40 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.65 2hgcA9 LEU 40 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.94 2hgcA9 LYS 41 H -0.06 0.52 -0.17 -0.55 8.42 8.16 2hgcA9 LYS 41 HA -0.09 0.17 0.68 -0.75 4.32 4.32 2hgcA9 LYS 41 HB2 -0.00 -0.00 0.12 -0.04 1.87 1.94 2hgcA9 LYS 41 HB3 -0.00 0.06 0.12 -0.04 1.79 1.93 2hgcA9 LYS 41 HG2 -0.05 0.00 0.03 -0.04 1.46 1.40 2hgcA9 LYS 41 HG3 -0.03 0.08 0.18 -0.04 1.46 1.65 2hgcA9 LYS 41 HD2 0.03 -0.05 0.06 -0.04 1.69 1.68 2hgcA9 LYS 41 HD3 0.13 -0.04 0.02 -0.04 1.68 1.75 2hgcA9 LYS 41 HE2 0.08 0.01 -0.01 -0.04 2.99 3.03 2hgcA9 LYS 41 HE3 -0.05 0.03 -0.06 -0.04 2.99 2.87 2hgcA9 ARG 42 H -0.15 0.55 -0.06 -0.55 8.46 8.25 2hgcA9 ARG 42 HA -0.15 0.03 0.45 -0.75 4.34 3.91 2hgcA9 ARG 42 HB2 -0.09 -0.03 0.12 -0.04 1.90 1.87 2hgcA9 ARG 42 HB3 -0.18 0.04 0.25 -0.04 1.80 1.86 2hgcA9 ARG 42 HG2 -0.15 0.00 -0.04 -0.04 1.67 1.44 2hgcA9 ARG 42 HG3 -0.07 -0.05 0.01 -0.04 1.67 1.52 2hgcA9 ARG 42 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 2hgcA9 ARG 42 HD3 -0.35 0.09 -0.13 -0.04 3.22 2.78 2hgcA9 GLU 43 H -0.58 0.65 -0.14 -0.55 8.60 7.98 2hgcA9 GLU 43 HA -0.46 0.09 0.56 -0.75 4.29 3.72 2hgcA9 GLU 43 HB2 -1.32 0.19 0.11 -0.04 2.09 1.04 2hgcA9 GLU 43 HB3 -1.82 -0.06 -0.03 -0.04 1.99 0.03 2hgcA9 GLU 43 HG2 -0.50 -0.01 0.02 -0.04 2.34 1.81 2hgcA9 GLU 43 HG3 -0.51 -0.06 0.00 -0.04 2.34 1.74 2hgcA9 GLY 44 H -0.38 0.18 -0.78 -0.55 8.43 6.90 2hgcA9 GLY 44 HA2 -0.17 0.13 0.28 -0.51 4.01 3.74 2hgcA9 GLY 44 HA3 -0.21 0.03 0.34 -0.51 4.01 3.65 2hgcA9 TYR 45 H -0.32 0.68 0.14 -0.55 8.29 8.24 2hgcA9 TYR 45 HA -0.07 -0.02 0.66 -0.75 4.56 4.38 2hgcA9 TYR 45 HB2 -0.13 0.03 0.16 -0.04 3.06 3.07 2hgcA9 TYR 45 HB3 -0.09 -0.06 0.06 -0.04 2.98 2.85 2hgcA9 TYR 45 HD2 -0.16 -0.08 -0.13 -0.04 7.15 6.73 2hgcA9 TYR 45 HE2 -0.18 -0.01 -0.08 -0.04 6.85 6.53 2hgcA9 ILE 46 H 0.02 0.25 0.07 -0.55 8.25 8.04 2hgcA9 ILE 46 HA 0.02 0.12 0.97 -0.75 4.18 4.54 2hgcA9 ILE 46 HB 0.01 0.21 0.07 -0.04 1.89 2.13 2hgcA9 ILE 46 HG12 -0.02 0.01 -0.37 -0.04 1.49 1.07 2hgcA9 ILE 46 HG13 -0.01 0.00 -0.15 -0.04 1.21 1.01 2hgcA9 ILE 46 HG23 0.04 -0.04 -0.21 -0.04 0.93 0.69 2hgcA9 ILE 46 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 2hgcA9 ILE 47 H -0.01 0.87 0.37 -0.55 8.25 8.93 2hgcA9 ILE 47 HA -0.03 0.16 0.87 -0.75 4.18 4.42 2hgcA9 ILE 47 HB -0.03 -0.09 0.15 -0.04 1.89 1.87 2hgcA9 ILE 47 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.38 2hgcA9 ILE 47 HG13 -0.02 0.05 -0.16 -0.04 1.21 1.04 2hgcA9 ILE 47 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.70 2hgcA9 ILE 47 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 2hgcA9 GLY 48 H -0.06 0.17 0.13 -0.55 8.43 8.11 2hgcA9 GLY 48 HA2 -0.16 0.05 0.22 -0.51 4.01 3.60 2hgcA9 GLY 48 HA3 -0.05 0.34 0.19 -0.51 4.01 3.98 2hgcA9 VAL 49 H -0.07 -0.01 -0.20 -0.55 8.24 7.41 2hgcA9 VAL 49 HA -0.07 0.14 0.53 -0.75 4.13 3.98 2hgcA9 VAL 49 HB 0.09 -0.02 0.04 -0.04 2.12 2.18 2hgcA9 VAL 49 HG13 -0.28 0.00 -0.21 -0.04 0.97 0.44 2hgcA9 VAL 49 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 2hgcA9 HIS 50 H 0.05 0.38 0.27 -0.55 8.41 8.57 2hgcA9 HIS 50 HA 0.17 0.12 0.75 -0.75 4.63 4.90 2hgcA9 HIS 50 HB2 0.27 0.09 0.18 -0.04 3.26 3.77 2hgcA9 HIS 50 HB3 0.18 -0.02 -0.04 -0.04 3.20 3.28 2hgcA9 HIS 50 HD2 0.08 -0.03 -0.03 -0.04 6.97 6.94 2hgcA9 HIS 50 HE1 0.05 0.02 0.06 -0.04 7.75 7.84 2hgcA9 TYR 51 H 0.39 0.26 0.21 -0.55 8.29 8.60 2hgcA9 TYR 51 HA 0.17 0.25 1.00 -0.75 4.56 5.23 2hgcA9 TYR 51 HB2 0.06 0.07 0.12 -0.04 3.06 3.26 2hgcA9 TYR 51 HB3 0.06 -0.16 0.01 -0.04 2.98 2.85 2hgcA9 TYR 51 HD2 0.01 0.00 -0.19 -0.04 7.15 6.94 2hgcA9 TYR 51 HE2 -0.03 0.04 -0.11 -0.04 6.85 6.71 2hgcA9 SER 52 H 0.30 0.25 0.11 -0.55 8.46 8.57 2hgcA9 SER 52 HA 0.13 0.26 0.86 -0.75 4.49 4.99 2hgcA9 SER 52 HB2 0.07 0.05 0.17 -0.04 3.95 4.20 2hgcA9 SER 52 HB3 0.08 0.05 0.04 -0.04 3.93 4.05 2hgcA9 ASP 53 H 0.20 0.08 -0.56 -0.55 8.40 7.57 2hgcA9 ASP 53 HA 0.11 -0.00 0.23 -0.75 4.63 4.21 2hgcA9 ASP 53 HB2 0.06 -0.00 -0.06 -0.04 2.71 2.67 2hgcA9 ASP 53 HB3 0.06 0.17 0.16 -0.04 2.70 3.04 2hgcA9 ASP 54 H 0.17 -0.09 -0.09 -0.55 8.40 7.85 2hgcA9 ASP 54 HA 0.08 0.15 0.51 -0.75 4.63 4.62 2hgcA9 ASP 54 HB2 0.11 -0.01 0.01 -0.04 2.71 2.77 2hgcA9 ASP 54 HB3 0.11 0.22 -0.21 -0.04 2.70 2.78 2hgcA9 ARG 55 H 0.12 0.12 0.17 -0.55 8.46 8.32 2hgcA9 ARG 55 HA 0.06 0.09 0.32 -0.75 4.34 4.06 2hgcA9 ARG 55 HB2 -0.09 0.01 0.15 -0.04 1.90 1.92 2hgcA9 ARG 55 HB3 -0.02 0.23 0.06 -0.04 1.80 2.03 2hgcA9 ARG 55 HG2 -0.12 -0.11 -0.23 -0.04 1.67 1.17 2hgcA9 ARG 55 HG3 -0.62 0.13 -0.31 -0.04 1.67 0.83 2hgcA9 ARG 55 HD2 0.00 0.04 -0.10 -0.04 3.22 3.11 2hgcA9 ARG 55 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2hgcA9 PRO 56 HA -1.02 0.11 0.46 -0.51 4.44 3.48 2hgcA9 PRO 56 HB2 -0.34 0.03 -0.09 -0.04 2.28 1.84 2hgcA9 PRO 56 HB3 -0.59 0.04 -0.01 -0.04 2.02 1.42 2hgcA9 PRO 56 HG2 -0.16 -0.02 0.14 -0.04 2.03 1.95 2hgcA9 PRO 56 HG3 -0.10 0.11 0.11 -0.04 2.03 2.12 2hgcA9 PRO 56 HD2 -0.07 0.08 0.24 -0.04 3.68 3.88 2hgcA9 PRO 56 HD3 0.07 0.15 0.13 -0.04 3.65 3.95 2hgcA9 HIS 57 H -0.23 0.75 0.38 -0.55 8.41 8.77 2hgcA9 HIS 57 HA -0.15 0.10 0.98 -0.75 4.63 4.81 2hgcA9 HIS 57 HB2 0.01 0.06 0.13 -0.04 3.26 3.42 2hgcA9 HIS 57 HB3 -0.40 0.03 -0.01 -0.04 3.20 2.78 2hgcA9 HIS 57 HD2 0.04 -0.14 0.06 -0.04 6.97 6.88 2hgcA9 HIS 57 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.62 2hgcA9 LEU 58 H -0.15 0.12 0.13 -0.55 8.37 7.93 2hgcA9 LEU 58 HA -0.07 0.19 0.90 -0.75 4.35 4.61 2hgcA9 LEU 58 HB2 -0.00 -0.10 0.10 -0.04 1.64 1.60 2hgcA9 LEU 58 HB3 -0.00 0.10 0.04 -0.04 1.64 1.73 2hgcA9 LEU 58 HG 0.00 -0.05 -0.17 -0.04 1.64 1.39 2hgcA9 LEU 58 HD13 0.11 0.02 -0.05 -0.04 0.93 0.97 2hgcA9 LEU 58 HD23 -0.05 0.04 -0.13 -0.04 0.89 0.71 2hgcA9 TYR 59 H 0.10 0.29 0.17 -0.55 8.29 8.30 2hgcA9 TYR 59 HA 0.03 0.15 0.67 -0.75 4.56 4.66 2hgcA9 TYR 59 HB2 0.04 0.23 0.02 -0.04 3.06 3.32 2hgcA9 TYR 59 HB3 0.01 -0.12 0.19 -0.04 2.98 3.02 2hgcA9 TYR 59 HD2 0.05 0.05 -0.02 -0.04 7.15 7.18 2hgcA9 TYR 59 HE2 -0.00 -0.01 -0.07 -0.04 6.85 6.73 2hgcA9 LYS 60 H 0.16 0.11 0.11 -0.55 8.42 8.25 2hgcA9 LYS 60 HA 0.06 0.41 0.66 -0.75 4.32 4.70 2hgcA9 LYS 60 HB2 0.05 -0.13 0.08 -0.04 1.87 1.83 2hgcA9 LYS 60 HB3 0.03 0.04 0.12 -0.04 1.79 1.94 2hgcA9 LYS 60 HG2 0.03 0.62 0.00 -0.04 1.46 2.08 2hgcA9 LYS 60 HG3 0.06 -0.20 0.03 -0.04 1.46 1.30 2hgcA9 LYS 60 HD2 0.03 -0.13 0.05 -0.04 1.69 1.59 2hgcA9 LYS 60 HD3 0.02 0.02 0.06 -0.04 1.68 1.73 2hgcA9 LYS 60 HE2 0.03 -0.12 0.07 -0.04 2.99 2.93 2hgcA9 LYS 60 HE3 0.02 -0.10 0.04 -0.04 2.99 2.91 2hgcA9 LEU 61 H 0.13 -0.05 -0.16 -0.55 8.37 7.74 2hgcA9 LEU 61 HA 0.05 0.20 0.85 -0.75 4.35 4.69 2hgcA9 LEU 61 HB2 -0.04 -0.06 0.16 -0.04 1.64 1.66 2hgcA9 LEU 61 HB3 -0.00 0.03 0.02 -0.04 1.64 1.64 2hgcA9 LEU 61 HG -0.04 -0.01 0.00 -0.04 1.64 1.56 2hgcA9 LEU 61 HD13 0.00 0.05 -0.09 -0.04 0.93 0.85 2hgcA9 LEU 61 HD23 -0.01 -0.04 -0.03 -0.04 0.89 0.77 2hgcA9 GLY 62 H 0.08 0.28 -0.07 -0.55 8.43 8.17 2hgcA9 GLY 62 HA2 0.17 -0.09 0.30 -0.51 4.01 3.88 2hgcA9 GLY 62 HA3 0.27 0.28 0.89 -0.51 4.01 4.94 2hgcA9 PRO 63 HA 0.00 0.16 0.37 -0.51 4.44 4.46 2hgcA9 PRO 63 HB2 0.01 0.09 0.02 -0.04 2.28 2.36 2hgcA9 PRO 63 HB3 0.01 -0.07 -0.04 -0.04 2.02 1.87 2hgcA9 PRO 63 HG2 0.05 0.21 0.03 -0.04 2.03 2.28 2hgcA9 PRO 63 HG3 0.04 -0.11 -0.00 -0.04 2.03 1.92 2hgcA9 PRO 63 HD2 0.10 0.14 -0.36 -0.04 3.68 3.51 2hgcA9 PRO 63 HD3 0.16 0.11 -0.09 -0.04 3.65 3.79 2hgcA9 GLU 64 H -0.01 0.66 0.34 -0.55 8.60 9.05 2hgcA9 GLU 64 HA -0.02 0.18 0.79 -0.75 4.29 4.49 2hgcA9 GLU 64 HB2 -0.01 -0.14 0.00 -0.04 2.09 1.90 2hgcA9 GLU 64 HB3 -0.01 0.02 0.04 -0.04 1.99 1.99 2hgcA9 GLU 64 HG2 -0.01 0.06 -0.04 -0.04 2.34 2.31 2hgcA9 GLU 64 HG3 0.00 0.35 -0.24 -0.04 2.34 2.42 2hgcA9 LEU 65 H -0.02 0.21 0.15 -0.55 8.37 8.17 2hgcA9 LEU 65 HA 0.03 0.12 1.02 -0.75 4.35 4.77 2hgcA9 LEU 65 HB2 0.05 0.02 0.10 -0.04 1.64 1.76 2hgcA9 LEU 65 HB3 0.10 0.03 0.04 -0.04 1.64 1.77 2hgcA9 LEU 65 HG 0.05 -0.03 -0.12 -0.04 1.64 1.51 2hgcA9 LEU 65 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.66 2hgcA9 LEU 65 HD23 0.26 0.02 -0.07 -0.04 0.89 1.05 2hgcA9 THR 66 H 0.06 0.53 0.38 -0.55 8.28 8.69 2hgcA9 THR 66 HA 0.03 0.22 0.82 -0.75 4.39 4.71 2hgcA9 THR 66 HB 0.02 -0.12 0.19 -0.04 4.32 4.36 2hgcA9 THR 66 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.02 2hgcA9 GLU 67 H 0.03 0.22 0.20 -0.55 8.60 8.50 2hgcA9 GLU 67 HA 0.06 0.11 0.47 -0.75 4.29 4.17 2hgcA9 GLU 67 HB2 0.03 0.05 0.16 -0.04 2.09 2.29 2hgcA9 GLU 67 HB3 0.03 0.01 0.13 -0.04 1.99 2.12 2hgcA9 GLU 67 HG2 0.04 -0.00 -0.08 -0.04 2.34 2.26 2hgcA9 GLU 67 HG3 0.04 0.02 0.07 -0.04 2.34 2.43 2hgcA9 LYS 68 H 0.05 0.10 -0.10 -0.55 8.42 7.91 2hgcA9 LYS 68 HA 0.10 0.08 0.45 -0.75 4.32 4.19 2hgcA9 LYS 68 HB2 0.03 -0.04 0.14 -0.04 1.87 1.96 2hgcA9 LYS 68 HB3 0.06 0.25 0.24 -0.04 1.79 2.29 2hgcA9 LYS 68 HG2 -0.09 0.26 -0.05 -0.04 1.46 1.54 2hgcA9 LYS 68 HG3 0.28 -0.09 -0.33 -0.04 1.46 1.28 2hgcA9 LYS 68 HD2 0.13 -0.09 0.06 -0.04 1.69 1.74 2hgcA9 LYS 68 HD3 0.03 -0.01 0.03 -0.04 1.68 1.68 2hgcA9 LYS 68 HE2 0.27 -0.06 -0.05 -0.04 2.99 3.10 2hgcA9 LYS 68 HE3 0.09 -0.05 0.00 -0.04 2.99 2.98 2hgcA9 GLY 69 H 0.13 0.19 -0.02 -0.55 8.43 8.19 2hgcA9 GLY 69 HA2 0.12 0.04 0.49 -0.51 4.01 4.16 2hgcA9 GLY 69 HA3 0.13 0.16 0.41 -0.51 4.01 4.20 2hgcA9 GLU 70 H 0.10 0.54 -0.18 -0.55 8.60 8.53 2hgcA9 GLU 70 HA 0.10 0.05 0.39 -0.75 4.29 4.07 2hgcA9 GLU 70 HB2 0.10 0.13 0.03 -0.04 2.09 2.32 2hgcA9 GLU 70 HB3 0.08 0.02 0.15 -0.04 1.99 2.20 2hgcA9 GLU 70 HG2 0.09 -0.03 0.03 -0.04 2.34 2.39 2hgcA9 GLU 70 HG3 0.12 0.02 -0.03 -0.04 2.34 2.40 2hgcA9 ASN 71 H 0.09 0.63 -0.13 -0.55 8.53 8.57 2hgcA9 ASN 71 HA 0.04 0.04 0.47 -0.75 4.76 4.55 2hgcA9 ASN 71 HB2 0.08 0.17 0.17 -0.04 2.88 3.26 2hgcA9 ASN 71 HB3 0.05 -0.05 0.06 -0.04 2.79 2.82 2hgcA9 ASN 71 HD21 0.05 0.48 0.16 -0.04 7.03 7.69 2hgcA9 ASN 71 HD22 0.04 -0.06 0.03 -0.04 7.74 7.70 2hgcA9 TYR 72 H 0.17 0.30 -0.48 -0.55 8.29 7.72 2hgcA9 TYR 72 HA -0.02 0.04 0.62 -0.75 4.56 4.45 2hgcA9 TYR 72 HB2 -0.08 0.10 0.13 -0.04 3.06 3.18 2hgcA9 TYR 72 HB3 -0.16 0.17 0.19 -0.04 2.98 3.13 2hgcA9 TYR 72 HD2 -0.10 0.07 -0.11 -0.04 7.15 6.97 2hgcA9 TYR 72 HE2 -0.05 -0.06 -0.22 -0.04 6.85 6.48 2hgcA9 LEU 73 H 0.12 0.59 -0.07 -0.55 8.37 8.46 2hgcA9 LEU 73 HA 0.14 -0.02 0.26 -0.75 4.35 3.99 2hgcA9 LEU 73 HB2 0.03 0.18 0.12 -0.04 1.64 1.94 2hgcA9 LEU 73 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.63 2hgcA9 LEU 73 HG 0.09 0.24 0.09 -0.04 1.64 2.02 2hgcA9 LEU 73 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 2hgcA9 LEU 73 HD23 0.04 -0.04 -0.01 -0.04 0.89 0.85 2hgcA9 LYS 74 H 0.00 0.29 -0.47 -0.55 8.42 7.70 2hgcA9 LYS 74 HA -0.02 0.05 0.35 -0.75 4.32 3.94 2hgcA9 LYS 74 HB2 0.00 0.05 0.11 -0.04 1.87 1.98 2hgcA9 LYS 74 HB3 -0.02 0.15 0.16 -0.04 1.79 2.04 2hgcA9 LYS 74 HG2 -0.03 -0.00 -0.21 -0.04 1.46 1.18 2hgcA9 LYS 74 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 2hgcA9 LYS 74 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2hgcA9 LYS 74 HD3 0.01 -0.01 0.00 -0.04 1.68 1.63 2hgcA9 LYS 74 HE2 0.00 0.07 0.09 -0.04 2.99 3.11 2hgcA9 LYS 74 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2hgcA9 GLU 75 H -0.10 0.37 -0.11 -0.55 8.60 8.21 2hgcA9 GLU 75 HA -0.09 0.13 0.60 -0.75 4.29 4.18 2hgcA9 GLU 75 HB2 -0.10 -0.03 0.07 -0.04 2.09 1.99 2hgcA9 GLU 75 HB3 -0.07 -0.00 0.09 -0.04 1.99 1.97 2hgcA9 GLU 75 HG2 -0.12 0.24 0.23 -0.04 2.34 2.65 2hgcA9 GLU 75 HG3 -0.25 -0.01 0.03 -0.04 2.34 2.08 2hgcA9 ASN 76 H -0.30 0.68 -0.03 -0.55 8.53 8.33 2hgcA9 ASN 76 HA -0.26 0.03 0.57 -0.75 4.76 4.35 2hgcA9 ASN 76 HB2 -0.93 0.11 0.07 -0.04 2.88 2.10 2hgcA9 ASN 76 HB3 -0.32 0.00 -0.10 -0.04 2.79 2.33 2hgcA9 ASN 76 HD21 -0.06 -0.05 0.00 -0.04 7.03 6.88 2hgcA9 ASN 76 HD22 -0.46 0.05 -0.01 -0.04 7.74 7.28 2hgcA9 GLY 77 H -0.22 0.16 -0.98 -0.55 8.43 6.85 2hgcA9 GLY 77 HA2 -0.91 -0.01 0.41 -0.51 4.01 2.98 2hgcA9 GLY 77 HA3 -0.18 0.14 0.24 -0.51 4.01 3.70 2hgcA9 THR 78 H -0.18 0.27 -0.43 -0.55 8.28 7.39 2hgcA9 THR 78 HA -0.07 0.08 0.52 -0.75 4.39 4.18 2hgcA9 THR 78 HB -0.06 0.03 0.06 -0.04 4.32 4.30 2hgcA9 THR 78 HG23 -0.07 0.08 0.02 -0.04 1.22 1.21 2hgcA9 TRP 79 H -0.07 0.11 -0.23 -0.55 7.97 7.23 2hgcA9 TRP 79 HA -0.16 -0.02 0.37 -0.75 4.62 4.05 2hgcA9 TRP 79 HB2 -0.51 0.15 -0.15 -0.04 3.23 2.68 2hgcA9 TRP 79 HB3 -0.16 0.11 -0.06 -0.04 3.23 3.08 2hgcA9 TRP 79 HD1 -0.00 -0.01 -0.08 -0.04 7.22 7.08 2hgcA9 TRP 79 HE1 0.05 -0.09 -0.05 -0.04 10.20 10.07 2hgcA9 TRP 79 HE3 0.27 0.10 -0.03 -0.04 7.59 7.89 2hgcA9 TRP 79 HZ2 0.06 -0.04 -0.04 -0.04 7.44 7.38 2hgcA9 TRP 79 HZ3 0.13 0.03 -0.01 -0.04 7.13 7.24 2hgcA9 TRP 79 HH2 0.06 0.02 -0.01 -0.04 7.19 7.21 2hgcA9 SER 80 H -0.08 0.50 0.41 -0.55 8.46 8.75 2hgcA9 SER 80 HA -0.08 0.10 0.49 -0.75 4.49 4.25 2hgcA9 SER 80 HB2 -0.61 -0.06 0.02 -0.04 3.95 3.25 2hgcA9 SER 80 HB3 -0.22 -0.00 -0.03 -0.04 3.93 3.63 2hgcA9 LYS 81 H -0.36 0.07 0.16 -0.55 8.42 7.73 2hgcA9 LYS 81 HA -0.15 0.01 0.44 -0.75 4.32 3.87 2hgcA9 LYS 81 HB2 -0.07 0.13 -0.03 -0.04 1.87 1.86 2hgcA9 LYS 81 HB3 -0.07 0.14 0.19 -0.04 1.79 2.01 2hgcA9 LYS 81 HG2 -0.06 -0.03 -0.12 -0.04 1.46 1.21 2hgcA9 LYS 81 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 2hgcA9 LYS 81 HD2 -0.04 0.01 0.01 -0.04 1.69 1.62 2hgcA9 LYS 81 HD3 -0.03 -0.04 -0.00 -0.04 1.68 1.56 2hgcA9 LYS 81 HE2 -0.03 0.02 0.03 -0.04 2.99 2.97 2hgcA9 LYS 81 HE3 -0.04 0.04 0.00 -0.04 2.99 2.95 2hgcA9 ALA 82 H -0.09 0.75 0.36 -0.55 8.40 8.87 2hgcA9 ALA 82 HA -0.08 0.07 0.28 -0.75 4.34 3.85 2hgcA9 ALA 82 HB3 -0.06 0.05 -0.07 -0.04 1.41 1.30