============================================================================= 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 -9.577 3.082 -4.942 -99.200 -91.000 PHE 11 1.000 -0.024 0.269 -10.912 -99.200 -91.000 PHE 29 1.000 2.592 4.478 5.146 -99.200 -91.000 PHE 35 1.000 -5.457 -6.808 7.601 -99.200 -91.000 TYR 41 0.840 -4.942 -7.640 0.553 -99.200 -91.000 HIS 46 0.900 13.459 -2.329 0.411 -99.200 -91.000 TYR 47 0.840 8.674 -3.908 9.276 -99.200 -91.000 HIS 53 0.900 11.461 3.804 7.566 -99.200 -91.000 TYR 55 0.840 14.792 2.716 2.366 -99.200 -91.000 TYR 68 0.840 -8.763 -5.266 -1.813 -99.200 -91.000 TRP 75 1.040 -12.215 4.410 -1.376 -99.200 -91.000 TRP6 75 1.020 -11.155 6.519 -1.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgcA12 LYS 5 H 0.04 -0.20 0.17 -0.55 8.42 7.88 2hgcA12 LYS 5 HA 0.22 0.04 0.21 -0.75 4.32 4.04 2hgcA12 LYS 5 HB2 0.13 0.04 -0.03 -0.04 1.87 1.98 2hgcA12 LYS 5 HB3 0.07 0.04 0.06 -0.04 1.79 1.92 2hgcA12 LYS 5 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 2hgcA12 LYS 5 HG3 0.05 -0.06 0.01 -0.04 1.46 1.42 2hgcA12 LYS 5 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 2hgcA12 LYS 5 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2hgcA12 LYS 5 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2hgcA12 LYS 5 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 2hgcA12 LEU 6 H 0.04 0.05 0.12 -0.55 8.37 8.03 2hgcA12 LEU 6 HA 0.06 0.28 0.76 -0.75 4.35 4.69 2hgcA12 LEU 6 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 2hgcA12 LEU 6 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 2hgcA12 LEU 6 HG 0.07 0.00 -0.08 -0.04 1.64 1.59 2hgcA12 LEU 6 HD13 0.11 0.06 -0.10 -0.04 0.93 0.96 2hgcA12 LEU 6 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.81 2hgcA12 ARG 7 H 0.01 0.03 -0.05 -0.55 8.46 7.90 2hgcA12 ARG 7 HA -0.06 0.07 0.19 -0.75 4.34 3.79 2hgcA12 ARG 7 HB2 0.12 0.01 0.06 -0.04 1.90 2.05 2hgcA12 ARG 7 HB3 0.03 0.09 -0.03 -0.04 1.80 1.85 2hgcA12 ARG 7 HG2 -0.12 0.04 0.02 -0.04 1.67 1.57 2hgcA12 ARG 7 HG3 -0.04 -0.13 0.07 -0.04 1.67 1.54 2hgcA12 ARG 7 HD2 0.04 0.03 -0.00 -0.04 3.22 3.25 2hgcA12 ARG 7 HD3 -0.55 0.04 -0.02 -0.04 3.22 2.64 2hgcA12 TYR 8 H -0.04 0.08 -0.26 -0.55 8.29 7.51 2hgcA12 TYR 8 HA -0.22 0.09 0.30 -0.75 4.56 3.97 2hgcA12 TYR 8 HB2 -0.45 0.01 0.03 -0.04 3.06 2.61 2hgcA12 TYR 8 HB3 -1.22 -0.03 0.03 -0.04 2.98 1.72 2hgcA12 TYR 8 HD2 -0.92 -0.07 -0.20 -0.04 7.15 5.92 2hgcA12 TYR 8 HE2 -0.09 0.02 -0.09 -0.04 6.85 6.65 2hgcA12 ALA 9 H -0.42 0.09 -0.23 -0.55 8.40 7.30 2hgcA12 ALA 9 HA -0.43 0.09 0.28 -0.75 4.34 3.52 2hgcA12 ALA 9 HB3 -0.27 0.03 0.07 -0.04 1.41 1.21 2hgcA12 ILE 10 H -0.13 0.63 -0.15 -0.55 8.25 8.05 2hgcA12 ILE 10 HA -0.02 0.03 0.30 -0.75 4.18 3.75 2hgcA12 ILE 10 HB -0.07 0.04 0.03 -0.04 1.89 1.85 2hgcA12 ILE 10 HG12 0.04 -0.02 -0.05 -0.04 1.49 1.42 2hgcA12 ILE 10 HG13 -0.03 0.22 -0.00 -0.04 1.21 1.36 2hgcA12 ILE 10 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 2hgcA12 ILE 10 HD13 -0.09 -0.03 -0.13 -0.04 0.88 0.59 2hgcA12 LEU 11 H -0.12 0.58 -0.15 -0.55 8.37 8.13 2hgcA12 LEU 11 HA -0.02 -0.01 0.27 -0.75 4.35 3.84 2hgcA12 LEU 11 HB2 -0.12 0.21 0.17 -0.04 1.64 1.87 2hgcA12 LEU 11 HB3 -0.09 0.01 -0.05 -0.04 1.64 1.47 2hgcA12 LEU 11 HG 0.03 -0.03 -0.02 -0.04 1.64 1.58 2hgcA12 LEU 11 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 2hgcA12 LEU 11 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 2hgcA12 LYS 12 H -0.28 0.54 -0.11 -0.55 8.42 8.01 2hgcA12 LYS 12 HA -0.08 0.04 0.46 -0.75 4.32 3.99 2hgcA12 LYS 12 HB2 -0.18 -0.01 0.04 -0.04 1.87 1.68 2hgcA12 LYS 12 HB3 -0.39 -0.00 0.06 -0.04 1.79 1.42 2hgcA12 LYS 12 HG2 -0.79 -0.03 -0.06 -0.04 1.46 0.53 2hgcA12 LYS 12 HG3 -0.52 0.28 0.16 -0.04 1.46 1.34 2hgcA12 LYS 12 HD2 -0.25 -0.08 0.01 -0.04 1.69 1.34 2hgcA12 LYS 12 HD3 -0.15 0.07 -0.18 -0.04 1.68 1.38 2hgcA12 LYS 12 HE2 -0.14 0.00 -0.06 -0.04 2.99 2.75 2hgcA12 LYS 12 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 2hgcA12 GLU 13 H -0.10 0.50 -0.21 -0.55 8.60 8.24 2hgcA12 GLU 13 HA -0.01 0.08 0.58 -0.75 4.29 4.19 2hgcA12 GLU 13 HB2 -0.01 0.06 0.10 -0.04 2.09 2.20 2hgcA12 GLU 13 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 2hgcA12 GLU 13 HG2 -0.07 0.11 0.07 -0.04 2.34 2.40 2hgcA12 GLU 13 HG3 -0.01 -0.03 -0.00 -0.04 2.34 2.25 2hgcA12 ILE 14 H 0.01 0.51 -0.19 -0.55 8.25 8.03 2hgcA12 ILE 14 HA 0.03 0.03 0.56 -0.75 4.18 4.05 2hgcA12 ILE 14 HB 0.05 0.09 0.10 -0.04 1.89 2.10 2hgcA12 ILE 14 HG12 0.06 -0.06 -0.06 -0.04 1.49 1.39 2hgcA12 ILE 14 HG13 0.04 0.21 0.01 -0.04 1.21 1.42 2hgcA12 ILE 14 HG23 0.04 -0.00 -0.26 -0.04 0.93 0.67 2hgcA12 ILE 14 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.68 2hgcA12 PHE 15 H 0.15 0.59 -0.03 -0.55 8.34 8.49 2hgcA12 PHE 15 HA -0.01 0.03 0.29 -0.75 4.62 4.18 2hgcA12 PHE 15 HB2 -0.04 0.07 0.13 -0.04 3.15 3.26 2hgcA12 PHE 15 HB3 -0.05 0.01 0.16 -0.04 3.06 3.14 2hgcA12 PHE 15 HD2 -0.02 -0.00 -0.09 -0.04 7.28 7.13 2hgcA12 PHE 15 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.28 2hgcA12 PHE 15 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 2hgcA12 GLU 16 H 0.14 0.45 -0.19 -0.55 8.60 8.45 2hgcA12 GLU 16 HA 0.00 0.10 0.52 -0.75 4.29 4.16 2hgcA12 GLU 16 HB2 0.05 0.09 0.11 -0.04 2.09 2.30 2hgcA12 GLU 16 HB3 0.04 -0.04 0.04 -0.04 1.99 1.99 2hgcA12 GLU 16 HG2 0.17 -0.03 -0.00 -0.04 2.34 2.43 2hgcA12 GLU 16 HG3 0.25 -0.04 0.05 -0.04 2.34 2.55 2hgcA12 GLY 17 H 0.02 0.13 -0.47 -0.55 8.43 7.57 2hgcA12 GLY 17 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 2hgcA12 GLY 17 HA3 0.00 0.14 0.36 -0.51 4.01 3.99 2hgcA12 ASN 18 H -0.03 0.40 -0.38 -0.55 8.53 7.98 2hgcA12 ASN 18 HA -0.06 0.02 0.28 -0.75 4.76 4.24 2hgcA12 ASN 18 HB2 -0.05 -0.03 -0.20 -0.04 2.88 2.56 2hgcA12 ASN 18 HB3 -0.03 0.24 0.09 -0.04 2.79 3.05 2hgcA12 ASN 18 HD21 -0.03 -0.11 0.05 -0.04 7.03 6.90 2hgcA12 ASN 18 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.70 2hgcA12 THR 19 H -0.01 -0.07 -0.93 -0.55 8.28 6.73 2hgcA12 THR 19 HA 0.00 -0.13 0.00 -0.75 4.39 3.50 2hgcA12 THR 19 HB 0.00 -0.03 -0.05 -0.04 4.32 4.21 2hgcA12 THR 19 HG23 0.03 -0.04 -0.11 -0.04 1.22 1.05 2hgcA12 PRO 20 HA -0.01 0.10 0.31 -0.51 4.44 4.34 2hgcA12 PRO 20 HB2 -0.04 -0.12 -0.09 -0.04 2.28 1.99 2hgcA12 PRO 20 HB3 -0.06 0.22 0.14 -0.04 2.02 2.28 2hgcA12 PRO 20 HG2 -0.01 -0.07 0.06 -0.04 2.03 1.97 2hgcA12 PRO 20 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.04 2hgcA12 PRO 20 HD2 -0.01 0.01 0.18 -0.04 3.68 3.82 2hgcA12 PRO 20 HD3 0.00 0.13 0.42 -0.04 3.65 4.16 2hgcA12 LEU 21 H -0.01 0.21 0.10 -0.55 8.37 8.13 2hgcA12 LEU 21 HA -0.04 0.09 0.42 -0.75 4.35 4.07 2hgcA12 LEU 21 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.60 2hgcA12 LEU 21 HB3 -0.00 0.18 -0.08 -0.04 1.64 1.70 2hgcA12 LEU 21 HG 0.05 -0.08 -0.09 -0.04 1.64 1.48 2hgcA12 LEU 21 HD13 0.05 0.03 -0.16 -0.04 0.93 0.80 2hgcA12 LEU 21 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.83 2hgcA12 SER 22 H -0.09 0.18 0.10 -0.55 8.46 8.09 2hgcA12 SER 22 HA -0.30 0.19 0.59 -0.75 4.49 4.22 2hgcA12 SER 22 HB2 -0.11 -0.12 0.06 -0.04 3.95 3.74 2hgcA12 SER 22 HB3 -0.15 -0.01 0.17 -0.04 3.93 3.90 2hgcA12 GLU 23 H -0.39 0.19 0.16 -0.55 8.60 8.02 2hgcA12 GLU 23 HA -0.32 0.09 0.43 -0.75 4.29 3.74 2hgcA12 GLU 23 HB2 -0.12 0.32 -0.19 -0.04 2.09 2.06 2hgcA12 GLU 23 HB3 -0.36 -0.00 -0.06 -0.04 1.99 1.53 2hgcA12 GLU 23 HG2 -0.10 0.11 -0.01 -0.04 2.34 2.29 2hgcA12 GLU 23 HG3 -0.10 -0.12 0.04 -0.04 2.34 2.11 2hgcA12 ASN 24 H -0.13 0.03 -0.14 -0.55 8.53 7.75 2hgcA12 ASN 24 HA -0.04 0.14 0.36 -0.75 4.76 4.46 2hgcA12 ASN 24 HB2 -0.05 -0.04 0.08 -0.04 2.88 2.83 2hgcA12 ASN 24 HB3 -0.06 -0.01 -0.01 -0.04 2.79 2.67 2hgcA12 ASN 24 HD21 -0.03 0.00 -0.22 -0.04 7.03 6.74 2hgcA12 ASN 24 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 2hgcA12 ASP 25 H -0.09 -0.05 -0.58 -0.55 8.40 7.13 2hgcA12 ASP 25 HA -0.03 0.14 0.48 -0.75 4.63 4.47 2hgcA12 ASP 25 HB2 -0.06 0.05 0.13 -0.04 2.71 2.78 2hgcA12 ASP 25 HB3 -0.03 0.13 -0.01 -0.04 2.70 2.75 2hgcA12 ILE 26 H -0.06 0.43 -0.06 -0.55 8.25 8.00 2hgcA12 ILE 26 HA 0.01 0.13 0.34 -0.75 4.18 3.91 2hgcA12 ILE 26 HB 0.04 0.02 -0.04 -0.04 1.89 1.87 2hgcA12 ILE 26 HG12 0.05 0.00 -0.21 -0.04 1.49 1.29 2hgcA12 ILE 26 HG13 0.03 0.06 -0.05 -0.04 1.21 1.21 2hgcA12 ILE 26 HG23 0.04 -0.00 -0.04 -0.04 0.93 0.89 2hgcA12 ILE 26 HD13 0.12 -0.03 -0.15 -0.04 0.88 0.78 2hgcA12 GLY 27 H -0.01 0.36 -0.19 -0.55 8.43 8.04 2hgcA12 GLY 27 HA2 0.01 0.04 0.19 -0.51 4.01 3.74 2hgcA12 GLY 27 HA3 0.04 0.19 0.76 -0.51 4.01 4.48 2hgcA12 VAL 28 H 0.00 0.45 0.21 -0.55 8.24 8.36 2hgcA12 VAL 28 HA 0.04 0.19 0.72 -0.75 4.13 4.33 2hgcA12 VAL 28 HB 0.08 -0.15 0.08 -0.04 2.12 2.10 2hgcA12 VAL 28 HG13 0.08 0.03 -0.30 -0.04 0.97 0.74 2hgcA12 VAL 28 HG23 0.16 0.01 -0.17 -0.04 0.95 0.90 2hgcA12 THR 29 H 0.04 0.12 0.12 -0.55 8.28 8.01 2hgcA12 THR 29 HA -0.01 0.24 0.77 -0.75 4.39 4.64 2hgcA12 THR 29 HB 0.01 0.17 0.10 -0.04 4.32 4.56 2hgcA12 THR 29 HG23 0.03 -0.07 0.06 -0.04 1.22 1.20 2hgcA12 GLU 30 H -0.01 0.24 0.18 -0.55 8.60 8.47 2hgcA12 GLU 30 HA -0.00 0.10 0.39 -0.75 4.29 4.03 2hgcA12 GLU 30 HB2 0.00 0.02 0.11 -0.04 2.09 2.19 2hgcA12 GLU 30 HB3 -0.01 0.09 0.09 -0.04 1.99 2.12 2hgcA12 GLU 30 HG2 -0.08 -0.01 0.11 -0.04 2.34 2.32 2hgcA12 GLU 30 HG3 -0.03 -0.04 0.18 -0.04 2.34 2.40 2hgcA12 ASP 31 H 0.03 0.08 -0.11 -0.55 8.40 7.85 2hgcA12 ASP 31 HA 0.04 0.15 0.34 -0.75 4.63 4.41 2hgcA12 ASP 31 HB2 0.02 0.07 0.11 -0.04 2.71 2.87 2hgcA12 ASP 31 HB3 0.03 -0.08 0.11 -0.04 2.70 2.72 2hgcA12 GLN 32 H 0.05 0.07 -0.16 -0.55 8.47 7.89 2hgcA12 GLN 32 HA 0.03 0.11 0.44 -0.75 4.36 4.18 2hgcA12 GLN 32 HB2 0.06 -0.01 0.06 -0.04 2.15 2.22 2hgcA12 GLN 32 HB3 0.04 0.03 0.06 -0.04 2.02 2.10 2hgcA12 GLN 32 HG2 0.03 -0.08 0.04 -0.04 2.40 2.35 2hgcA12 GLN 32 HG3 0.03 0.07 0.04 -0.04 2.39 2.48 2hgcA12 GLN 32 HE21 0.02 -0.10 -0.17 -0.04 6.97 6.67 2hgcA12 GLN 32 HE22 0.00 0.07 -0.04 -0.04 7.69 7.68 2hgcA12 PHE 33 H 0.17 0.27 -0.50 -0.55 8.34 7.74 2hgcA12 PHE 33 HA -0.01 0.04 0.48 -0.75 4.62 4.37 2hgcA12 PHE 33 HB2 -0.02 0.08 0.02 -0.04 3.15 3.18 2hgcA12 PHE 33 HB3 -0.04 0.12 0.19 -0.04 3.06 3.29 2hgcA12 PHE 33 HD2 -0.05 0.01 -0.09 -0.04 7.28 7.11 2hgcA12 PHE 33 HE2 -0.07 0.05 -0.09 -0.04 7.38 7.23 2hgcA12 PHE 33 HZ -0.05 0.05 -0.04 -0.04 7.32 7.24 2hgcA12 ASP 34 H 0.16 0.72 0.06 -0.55 8.40 8.80 2hgcA12 ASP 34 HA -0.03 0.02 0.43 -0.75 4.63 4.29 2hgcA12 ASP 34 HB2 0.06 0.02 0.17 -0.04 2.71 2.91 2hgcA12 ASP 34 HB3 0.05 0.10 0.21 -0.04 2.70 3.01 2hgcA12 ASP 35 H 0.03 0.57 -0.17 -0.55 8.40 8.28 2hgcA12 ASP 35 HA 0.04 0.05 0.31 -0.75 4.63 4.27 2hgcA12 ASP 35 HB2 0.02 0.07 0.11 -0.04 2.71 2.86 2hgcA12 ASP 35 HB3 0.00 0.00 0.20 -0.04 2.70 2.86 2hgcA12 ALA 36 H -0.04 0.58 -0.15 -0.55 8.40 8.25 2hgcA12 ALA 36 HA -0.01 0.02 0.38 -0.75 4.34 3.97 2hgcA12 ALA 36 HB3 -0.07 -0.01 0.09 -0.04 1.41 1.39 2hgcA12 VAL 37 H -0.21 0.69 -0.05 -0.55 8.24 8.13 2hgcA12 VAL 37 HA -0.14 -0.01 0.35 -0.75 4.13 3.58 2hgcA12 VAL 37 HB -0.33 0.09 0.09 -0.04 2.12 1.93 2hgcA12 VAL 37 HG13 -0.13 -0.01 -0.18 -0.04 0.97 0.61 2hgcA12 VAL 37 HG23 -0.89 0.01 -0.00 -0.04 0.95 0.03 2hgcA12 ASN 38 H -0.02 0.68 -0.13 -0.55 8.53 8.52 2hgcA12 ASN 38 HA 0.06 0.03 0.42 -0.75 4.76 4.52 2hgcA12 ASN 38 HB2 0.07 0.31 0.15 -0.04 2.88 3.37 2hgcA12 ASN 38 HB3 0.08 -0.03 -0.03 -0.04 2.79 2.77 2hgcA12 ASN 38 HD21 0.11 0.02 -0.04 -0.04 7.03 7.07 2hgcA12 ASN 38 HD22 0.28 -0.03 -0.02 -0.04 7.74 7.93 2hgcA12 PHE 39 H 0.15 0.42 -0.26 -0.55 8.34 8.10 2hgcA12 PHE 39 HA 0.01 0.06 0.53 -0.75 4.62 4.47 2hgcA12 PHE 39 HB2 -0.02 0.13 0.17 -0.04 3.15 3.39 2hgcA12 PHE 39 HB3 -0.04 0.04 0.19 -0.04 3.06 3.21 2hgcA12 PHE 39 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.14 2hgcA12 PHE 39 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 2hgcA12 PHE 39 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 2hgcA12 LEU 40 H 0.11 0.73 -0.02 -0.55 8.37 8.64 2hgcA12 LEU 40 HA 0.19 0.00 0.49 -0.75 4.35 4.27 2hgcA12 LEU 40 HB2 0.01 0.19 0.18 -0.04 1.64 1.97 2hgcA12 LEU 40 HB3 0.06 -0.14 0.05 -0.04 1.64 1.57 2hgcA12 LEU 40 HG -0.01 0.24 0.08 -0.04 1.64 1.91 2hgcA12 LEU 40 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.67 2hgcA12 LEU 40 HD23 -0.37 -0.03 0.01 -0.04 0.89 0.45 2hgcA12 LYS 41 H 0.02 0.55 -0.23 -0.55 8.42 8.21 2hgcA12 LYS 41 HA 0.01 0.14 0.59 -0.75 4.32 4.31 2hgcA12 LYS 41 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 2hgcA12 LYS 41 HB3 0.01 0.13 0.11 -0.04 1.79 2.00 2hgcA12 LYS 41 HG2 -0.02 0.02 0.03 -0.04 1.46 1.46 2hgcA12 LYS 41 HG3 0.02 -0.02 0.13 -0.04 1.46 1.55 2hgcA12 LYS 41 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 2hgcA12 LYS 41 HD3 0.10 -0.04 -0.04 -0.04 1.68 1.66 2hgcA12 LYS 41 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 2hgcA12 LYS 41 HE3 -0.11 -0.04 -0.04 -0.04 2.99 2.76 2hgcA12 ARG 42 H -0.08 0.19 -0.52 -0.55 8.46 7.49 2hgcA12 ARG 42 HA -0.10 0.05 0.41 -0.75 4.34 3.94 2hgcA12 ARG 42 HB2 -0.15 0.16 0.26 -0.04 1.90 2.14 2hgcA12 ARG 42 HB3 -0.41 0.01 0.21 -0.04 1.80 1.57 2hgcA12 ARG 42 HG2 -0.15 -0.01 -0.03 -0.04 1.67 1.44 2hgcA12 ARG 42 HG3 -0.09 -0.01 0.05 -0.04 1.67 1.57 2hgcA12 ARG 42 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.11 2hgcA12 ARG 42 HD3 -0.20 -0.02 0.01 -0.04 3.22 2.96 2hgcA12 GLU 43 H -0.23 0.41 0.04 -0.55 8.60 8.27 2hgcA12 GLU 43 HA -0.19 0.12 0.57 -0.75 4.29 4.03 2hgcA12 GLU 43 HB2 -0.07 -0.03 0.02 -0.04 2.09 1.96 2hgcA12 GLU 43 HB3 -0.29 -0.01 0.03 -0.04 1.99 1.68 2hgcA12 GLU 43 HG2 -0.22 0.02 -0.00 -0.04 2.34 2.09 2hgcA12 GLU 43 HG3 -0.55 0.05 0.05 -0.04 2.34 1.85 2hgcA12 GLY 44 H -0.10 0.19 -0.40 -0.55 8.43 7.56 2hgcA12 GLY 44 HA2 -0.08 0.11 0.26 -0.51 4.01 3.79 2hgcA12 GLY 44 HA3 -0.16 0.12 0.60 -0.51 4.01 4.06 2hgcA12 TYR 45 H 0.08 0.80 0.29 -0.55 8.29 8.90 2hgcA12 TYR 45 HA -0.07 0.02 0.87 -0.75 4.56 4.63 2hgcA12 TYR 45 HB2 -0.08 -0.00 0.13 -0.04 3.06 3.07 2hgcA12 TYR 45 HB3 -0.09 -0.04 0.05 -0.04 2.98 2.86 2hgcA12 TYR 45 HD2 -0.23 0.04 0.01 -0.04 7.15 6.92 2hgcA12 TYR 45 HE2 -0.47 0.03 -0.06 -0.04 6.85 6.30 2hgcA12 ILE 46 H 0.08 0.24 0.07 -0.55 8.25 8.08 2hgcA12 ILE 46 HA 0.05 0.11 0.87 -0.75 4.18 4.45 2hgcA12 ILE 46 HB 0.04 0.14 0.04 -0.04 1.89 2.07 2hgcA12 ILE 46 HG12 0.01 0.01 -0.11 -0.04 1.49 1.36 2hgcA12 ILE 46 HG13 0.06 -0.18 -0.10 -0.04 1.21 0.95 2hgcA12 ILE 46 HG23 0.06 0.00 -0.11 -0.04 0.93 0.84 2hgcA12 ILE 46 HD13 0.02 0.03 -0.13 -0.04 0.88 0.76 2hgcA12 ILE 47 H 0.04 0.76 0.25 -0.55 8.25 8.75 2hgcA12 ILE 47 HA 0.03 0.17 0.80 -0.75 4.18 4.43 2hgcA12 ILE 47 HB 0.02 -0.09 0.15 -0.04 1.89 1.93 2hgcA12 ILE 47 HG12 0.04 0.06 -0.27 -0.04 1.49 1.28 2hgcA12 ILE 47 HG13 0.02 0.03 -0.11 -0.04 1.21 1.11 2hgcA12 ILE 47 HG23 -0.00 0.01 -0.22 -0.04 0.93 0.67 2hgcA12 ILE 47 HD13 0.02 0.03 -0.36 -0.04 0.88 0.54 2hgcA12 GLY 48 H 0.05 0.19 0.11 -0.55 8.43 8.23 2hgcA12 GLY 48 HA2 0.10 0.04 0.23 -0.51 4.01 3.87 2hgcA12 GLY 48 HA3 0.11 0.48 0.27 -0.51 4.01 4.36 2hgcA12 VAL 49 H 0.10 -0.02 -0.44 -0.55 8.24 7.34 2hgcA12 VAL 49 HA 0.17 0.06 0.31 -0.75 4.13 3.92 2hgcA12 VAL 49 HB 0.15 -0.01 0.01 -0.04 2.12 2.23 2hgcA12 VAL 49 HG13 0.12 -0.01 -0.30 -0.04 0.97 0.74 2hgcA12 VAL 49 HG23 0.06 0.00 -0.20 -0.04 0.95 0.77 2hgcA12 HIS 50 H 0.35 0.23 0.25 -0.55 8.41 8.69 2hgcA12 HIS 50 HA 0.17 0.06 0.59 -0.75 4.63 4.69 2hgcA12 HIS 50 HB2 0.36 0.15 0.35 -0.04 3.26 4.08 2hgcA12 HIS 50 HB3 0.37 -0.03 0.05 -0.04 3.20 3.54 2hgcA12 HIS 50 HD2 -0.01 -0.05 0.03 -0.04 6.97 6.89 2hgcA12 HIS 50 HE1 0.06 -0.02 0.16 -0.04 7.75 7.91 2hgcA12 TYR 51 H 0.23 0.23 0.22 -0.55 8.29 8.43 2hgcA12 TYR 51 HA 0.13 0.06 0.73 -0.75 4.56 4.73 2hgcA12 TYR 51 HB2 0.04 0.12 0.09 -0.04 3.06 3.27 2hgcA12 TYR 51 HB3 0.05 -0.04 0.02 -0.04 2.98 2.96 2hgcA12 TYR 51 HD2 0.04 -0.09 -0.17 -0.04 7.15 6.89 2hgcA12 TYR 51 HE2 0.02 0.14 -0.21 -0.04 6.85 6.76 2hgcA12 SER 52 H 0.00 0.64 0.24 -0.55 8.46 8.79 2hgcA12 SER 52 HA 0.14 0.23 0.81 -0.75 4.49 4.92 2hgcA12 SER 52 HB2 0.15 -0.05 0.15 -0.04 3.95 4.17 2hgcA12 SER 52 HB3 0.07 -0.00 0.21 -0.04 3.93 4.17 2hgcA12 ASP 53 H 0.38 0.07 -0.66 -0.55 8.40 7.64 2hgcA12 ASP 53 HA 0.32 0.04 0.24 -0.75 4.63 4.48 2hgcA12 ASP 53 HB2 0.11 0.00 -0.14 -0.04 2.71 2.64 2hgcA12 ASP 53 HB3 0.10 0.17 0.23 -0.04 2.70 3.16 2hgcA12 ASP 54 H 0.11 0.72 -0.33 -0.55 8.40 8.34 2hgcA12 ASP 54 HA 0.09 0.09 0.51 -0.75 4.63 4.56 2hgcA12 ASP 54 HB2 0.06 0.03 0.11 -0.04 2.71 2.86 2hgcA12 ASP 54 HB3 0.07 -0.04 0.11 -0.04 2.70 2.81 2hgcA12 ARG 55 H 0.00 0.12 -0.09 -0.55 8.46 7.94 2hgcA12 ARG 55 HA -0.20 0.23 0.65 -0.75 4.34 4.27 2hgcA12 ARG 55 HB2 -0.07 -0.06 -0.07 -0.04 1.90 1.66 2hgcA12 ARG 55 HB3 -0.22 0.10 0.04 -0.04 1.80 1.68 2hgcA12 ARG 55 HG2 -0.03 0.07 0.03 -0.04 1.67 1.70 2hgcA12 ARG 55 HG3 -0.00 -0.03 -0.41 -0.04 1.67 1.19 2hgcA12 ARG 55 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 2hgcA12 ARG 55 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.09 2hgcA12 PRO 56 HA -0.52 0.08 0.55 -0.51 4.44 4.04 2hgcA12 PRO 56 HB2 -0.11 0.00 -0.12 -0.04 2.28 2.01 2hgcA12 PRO 56 HB3 -0.11 0.06 -0.09 -0.04 2.02 1.84 2hgcA12 PRO 56 HG2 -0.08 0.01 0.04 -0.04 2.03 1.95 2hgcA12 PRO 56 HG3 -0.12 0.09 -0.01 -0.04 2.03 1.95 2hgcA12 PRO 56 HD2 -0.18 0.07 0.19 -0.04 3.68 3.72 2hgcA12 PRO 56 HD3 -0.23 0.18 0.18 -0.04 3.65 3.74 2hgcA12 HIS 57 H 0.02 0.80 0.26 -0.55 8.41 8.95 2hgcA12 HIS 57 HA -0.11 0.09 0.84 -0.75 4.63 4.70 2hgcA12 HIS 57 HB2 -0.19 0.08 0.08 -0.04 3.26 3.20 2hgcA12 HIS 57 HB3 -0.58 -0.01 -0.08 -0.04 3.20 2.49 2hgcA12 HIS 57 HD2 -0.19 -0.02 -0.03 -0.04 6.97 6.69 2hgcA12 HIS 57 HE1 -0.05 -0.04 -0.10 -0.04 7.75 7.52 2hgcA12 LEU 58 H -0.04 0.14 0.01 -0.55 8.37 7.94 2hgcA12 LEU 58 HA 0.02 0.10 0.68 -0.75 4.35 4.40 2hgcA12 LEU 58 HB2 0.03 -0.12 0.22 -0.04 1.64 1.73 2hgcA12 LEU 58 HB3 0.03 0.16 0.06 -0.04 1.64 1.85 2hgcA12 LEU 58 HG 0.15 -0.06 -0.08 -0.04 1.64 1.60 2hgcA12 LEU 58 HD13 0.17 0.02 -0.03 -0.04 0.93 1.05 2hgcA12 LEU 58 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 2hgcA12 TYR 59 H -0.06 0.26 0.12 -0.55 8.29 8.06 2hgcA12 TYR 59 HA -0.06 0.07 0.53 -0.75 4.56 4.34 2hgcA12 TYR 59 HB2 -0.56 0.09 0.06 -0.04 3.06 2.61 2hgcA12 TYR 59 HB3 -0.19 -0.08 0.09 -0.04 2.98 2.75 2hgcA12 TYR 59 HD2 -0.03 0.02 0.05 -0.04 7.15 7.15 2hgcA12 TYR 59 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.78 2hgcA12 LYS 60 H 0.10 0.04 0.10 -0.55 8.42 8.11 2hgcA12 LYS 60 HA 0.00 0.30 0.05 -0.75 4.32 3.92 2hgcA12 LYS 60 HB2 0.01 -0.12 0.12 -0.04 1.87 1.84 2hgcA12 LYS 60 HB3 0.00 0.12 0.08 -0.04 1.79 1.95 2hgcA12 LYS 60 HG2 0.02 0.15 0.11 -0.04 1.46 1.70 2hgcA12 LYS 60 HG3 0.06 -0.14 0.14 -0.04 1.46 1.48 2hgcA12 LYS 60 HD2 0.02 -0.06 0.06 -0.04 1.69 1.67 2hgcA12 LYS 60 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 2hgcA12 LYS 60 HE2 0.00 -0.06 0.04 -0.04 2.99 2.92 2hgcA12 LYS 60 HE3 -0.00 0.08 0.06 -0.04 2.99 3.08 2hgcA12 LEU 61 H -0.03 -0.02 -0.09 -0.55 8.37 7.69 2hgcA12 LEU 61 HA -0.00 0.23 0.93 -0.75 4.35 4.75 2hgcA12 LEU 61 HB2 -0.01 -0.07 0.14 -0.04 1.64 1.66 2hgcA12 LEU 61 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 2hgcA12 LEU 61 HG -0.00 -0.03 -0.00 -0.04 1.64 1.57 2hgcA12 LEU 61 HD13 -0.01 0.06 -0.04 -0.04 0.93 0.91 2hgcA12 LEU 61 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.71 2hgcA12 GLY 62 H 0.02 0.27 -0.04 -0.55 8.43 8.14 2hgcA12 GLY 62 HA2 0.17 -0.08 0.33 -0.51 4.01 3.92 2hgcA12 GLY 62 HA3 0.15 0.15 0.54 -0.51 4.01 4.34 2hgcA12 PRO 63 HA 0.07 0.08 0.35 -0.51 4.44 4.43 2hgcA12 PRO 63 HB2 0.03 0.08 0.01 -0.04 2.28 2.35 2hgcA12 PRO 63 HB3 0.05 -0.07 -0.04 -0.04 2.02 1.91 2hgcA12 PRO 63 HG2 0.02 0.12 -0.08 -0.04 2.03 2.05 2hgcA12 PRO 63 HG3 0.05 -0.15 -0.04 -0.04 2.03 1.86 2hgcA12 PRO 63 HD2 0.01 0.24 -0.10 -0.04 3.68 3.78 2hgcA12 PRO 63 HD3 0.00 0.07 -0.10 -0.04 3.65 3.58 2hgcA12 GLU 64 H 0.06 0.73 0.39 -0.55 8.60 9.23 2hgcA12 GLU 64 HA 0.04 0.20 0.83 -0.75 4.29 4.61 2hgcA12 GLU 64 HB2 0.04 -0.13 -0.07 -0.04 2.09 1.89 2hgcA12 GLU 64 HB3 0.04 0.00 0.06 -0.04 1.99 2.05 2hgcA12 GLU 64 HG2 0.03 0.02 -0.08 -0.04 2.34 2.26 2hgcA12 GLU 64 HG3 0.04 0.34 -0.38 -0.04 2.34 2.30 2hgcA12 LEU 65 H 0.08 0.21 0.17 -0.55 8.37 8.28 2hgcA12 LEU 65 HA 0.07 0.15 1.09 -0.75 4.35 4.91 2hgcA12 LEU 65 HB2 0.16 0.01 0.09 -0.04 1.64 1.86 2hgcA12 LEU 65 HB3 0.09 0.02 0.06 -0.04 1.64 1.77 2hgcA12 LEU 65 HG 0.10 0.00 -0.04 -0.04 1.64 1.66 2hgcA12 LEU 65 HD13 0.20 -0.02 -0.21 -0.04 0.93 0.86 2hgcA12 LEU 65 HD23 0.12 0.01 -0.07 -0.04 0.89 0.91 2hgcA12 THR 66 H 0.05 0.58 0.23 -0.55 8.28 8.59 2hgcA12 THR 66 HA 0.01 0.23 0.76 -0.75 4.39 4.63 2hgcA12 THR 66 HB -0.04 -0.08 0.17 -0.04 4.32 4.33 2hgcA12 THR 66 HG23 -0.02 0.04 -0.33 -0.04 1.22 0.87 2hgcA12 GLU 67 H -0.00 0.24 0.18 -0.55 8.60 8.47 2hgcA12 GLU 67 HA 0.02 0.12 0.54 -0.75 4.29 4.22 2hgcA12 GLU 67 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 2hgcA12 GLU 67 HB3 0.01 0.04 0.06 -0.04 1.99 2.05 2hgcA12 GLU 67 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 2hgcA12 GLU 67 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 2hgcA12 LYS 68 H -0.04 0.12 -0.11 -0.55 8.42 7.83 2hgcA12 LYS 68 HA -0.02 0.10 0.46 -0.75 4.32 4.11 2hgcA12 LYS 68 HB2 -0.16 0.03 0.13 -0.04 1.87 1.83 2hgcA12 LYS 68 HB3 -0.22 0.16 0.18 -0.04 1.79 1.86 2hgcA12 LYS 68 HG2 -0.40 -0.07 -0.20 -0.04 1.46 0.74 2hgcA12 LYS 68 HG3 -0.19 -0.02 0.01 -0.04 1.46 1.22 2hgcA12 LYS 68 HD2 -0.90 0.10 -0.40 -0.04 1.69 0.46 2hgcA12 LYS 68 HD3 -0.80 -0.08 -0.14 -0.04 1.68 0.62 2hgcA12 LYS 68 HE2 -0.29 0.07 0.02 -0.04 2.99 2.74 2hgcA12 LYS 68 HE3 -0.20 -0.11 0.01 -0.04 2.99 2.65 2hgcA12 GLY 69 H 0.02 0.11 -0.16 -0.55 8.43 7.86 2hgcA12 GLY 69 HA2 0.29 0.04 0.49 -0.51 4.01 4.32 2hgcA12 GLY 69 HA3 0.14 0.20 0.39 -0.51 4.01 4.23 2hgcA12 GLU 70 H 0.06 0.59 -0.11 -0.55 8.60 8.59 2hgcA12 GLU 70 HA -0.02 0.06 0.42 -0.75 4.29 4.00 2hgcA12 GLU 70 HB2 0.04 0.16 0.08 -0.04 2.09 2.33 2hgcA12 GLU 70 HB3 0.03 0.01 0.11 -0.04 1.99 2.09 2hgcA12 GLU 70 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 2hgcA12 GLU 70 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 2hgcA12 ASN 71 H 0.06 0.61 -0.11 -0.55 8.53 8.55 2hgcA12 ASN 71 HA 0.03 0.06 0.49 -0.75 4.76 4.59 2hgcA12 ASN 71 HB2 0.06 0.15 0.14 -0.04 2.88 3.19 2hgcA12 ASN 71 HB3 0.06 -0.04 0.04 -0.04 2.79 2.81 2hgcA12 ASN 71 HD21 0.03 0.54 0.17 -0.04 7.03 7.73 2hgcA12 ASN 71 HD22 0.02 -0.06 0.03 -0.04 7.74 7.69 2hgcA12 TYR 72 H 0.21 0.26 -0.55 -0.55 8.29 7.65 2hgcA12 TYR 72 HA 0.07 0.00 0.47 -0.75 4.56 4.35 2hgcA12 TYR 72 HB2 0.19 0.32 0.22 -0.04 3.06 3.75 2hgcA12 TYR 72 HB3 0.10 0.16 0.15 -0.04 2.98 3.35 2hgcA12 TYR 72 HD2 0.07 0.05 -0.04 -0.04 7.15 7.19 2hgcA12 TYR 72 HE2 -0.00 -0.05 -0.04 -0.04 6.85 6.71 2hgcA12 LEU 73 H 0.10 0.53 -0.27 -0.55 8.37 8.18 2hgcA12 LEU 73 HA -0.02 -0.04 0.32 -0.75 4.35 3.86 2hgcA12 LEU 73 HB2 -0.07 0.26 0.14 -0.04 1.64 1.94 2hgcA12 LEU 73 HB3 -0.11 -0.03 -0.01 -0.04 1.64 1.46 2hgcA12 LEU 73 HG -0.02 0.29 0.12 -0.04 1.64 1.99 2hgcA12 LEU 73 HD13 -0.29 -0.01 -0.00 -0.04 0.93 0.58 2hgcA12 LEU 73 HD23 -0.18 -0.04 -0.05 -0.04 0.89 0.58 2hgcA12 LYS 74 H 0.00 0.27 -0.41 -0.55 8.42 7.72 2hgcA12 LYS 74 HA -0.00 0.06 0.35 -0.75 4.32 3.97 2hgcA12 LYS 74 HB2 0.01 0.21 0.14 -0.04 1.87 2.18 2hgcA12 LYS 74 HB3 0.00 -0.03 0.04 -0.04 1.79 1.75 2hgcA12 LYS 74 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 2hgcA12 LYS 74 HG3 -0.01 0.07 0.06 -0.04 1.46 1.53 2hgcA12 LYS 74 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2hgcA12 LYS 74 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2hgcA12 LYS 74 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2hgcA12 LYS 74 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2hgcA12 GLU 75 H -0.04 0.29 -0.36 -0.55 8.60 7.94 2hgcA12 GLU 75 HA -0.03 0.08 0.53 -0.75 4.29 4.12 2hgcA12 GLU 75 HB2 -0.21 0.01 0.25 -0.04 2.09 2.10 2hgcA12 GLU 75 HB3 -0.06 -0.06 0.06 -0.04 1.99 1.89 2hgcA12 GLU 75 HG2 0.02 -0.03 0.01 -0.04 2.34 2.29 2hgcA12 GLU 75 HG3 0.03 0.34 0.12 -0.04 2.34 2.79 2hgcA12 ASN 76 H -0.29 0.69 0.13 -0.55 8.53 8.51 2hgcA12 ASN 76 HA -0.12 0.05 0.43 -0.75 4.76 4.37 2hgcA12 ASN 76 HB2 -0.14 -0.09 0.15 -0.04 2.88 2.76 2hgcA12 ASN 76 HB3 -0.55 -0.01 0.09 -0.04 2.79 2.29 2hgcA12 ASN 76 HD21 0.08 -0.01 -0.15 -0.04 7.03 6.91 2hgcA12 ASN 76 HD22 -0.02 -0.14 -0.04 -0.04 7.74 7.50 2hgcA12 GLY 77 H -0.02 0.20 -1.00 -0.55 8.43 7.06 2hgcA12 GLY 77 HA2 0.41 -0.04 0.24 -0.51 4.01 4.11 2hgcA12 GLY 77 HA3 0.09 0.13 0.23 -0.51 4.01 3.96 2hgcA12 THR 78 H -0.06 0.08 -0.75 -0.55 8.28 7.00 2hgcA12 THR 78 HA -0.02 0.15 0.50 -0.75 4.39 4.27 2hgcA12 THR 78 HB -0.02 0.05 0.04 -0.04 4.32 4.35 2hgcA12 THR 78 HG23 -0.04 -0.01 0.06 -0.04 1.22 1.18 2hgcA12 TRP 79 H -0.05 0.14 -0.05 -0.55 7.97 7.47 2hgcA12 TRP 79 HA -0.25 -0.07 0.30 -0.75 4.62 3.85 2hgcA12 TRP 79 HB2 -1.22 0.18 -0.04 -0.04 3.23 2.11 2hgcA12 TRP 79 HB3 -0.62 0.07 0.02 -0.04 3.23 2.66 2hgcA12 TRP 79 HD1 -0.19 -0.01 0.06 -0.04 7.22 7.04 2hgcA12 TRP 79 HE1 -0.01 0.04 0.06 -0.04 10.20 10.25 2hgcA12 TRP 79 HE3 -0.01 0.07 0.04 -0.04 7.59 7.65 2hgcA12 TRP 79 HZ2 0.04 0.05 0.06 -0.04 7.44 7.55 2hgcA12 TRP 79 HZ3 0.09 0.04 0.02 -0.04 7.13 7.23 2hgcA12 TRP 79 HH2 0.06 0.02 0.02 -0.04 7.19 7.26 2hgcA12 SER 80 H -0.12 0.02 -0.26 -0.55 8.46 7.55 2hgcA12 SER 80 HA -0.13 -0.02 0.32 -0.75 4.49 3.90 2hgcA12 SER 80 HB2 -0.33 -0.05 -0.05 -0.04 3.95 3.48 2hgcA12 SER 80 HB3 -0.33 0.16 0.36 -0.04 3.93 4.07 2hgcA12 LYS 81 H -0.11 0.32 0.35 -0.55 8.42 8.42 2hgcA12 LYS 81 HA 0.01 -0.01 0.33 -0.75 4.32 3.89 2hgcA12 LYS 81 HB2 0.00 0.18 -0.09 -0.04 1.87 1.92 2hgcA12 LYS 81 HB3 0.03 -0.10 0.22 -0.04 1.79 1.89 2hgcA12 LYS 81 HG2 0.07 0.16 -0.16 -0.04 1.46 1.49 2hgcA12 LYS 81 HG3 0.07 0.03 -0.02 -0.04 1.46 1.50 2hgcA12 LYS 81 HD2 0.10 -0.06 0.04 -0.04 1.69 1.73 2hgcA12 LYS 81 HD3 0.13 -0.05 0.08 -0.04 1.68 1.80 2hgcA12 LYS 81 HE2 0.37 0.00 -0.02 -0.04 2.99 3.30 2hgcA12 LYS 81 HE3 0.24 0.05 -0.03 -0.04 2.99 3.20 2hgcA12 ALA 82 H -0.07 -0.08 -0.54 -0.55 8.40 7.16 2hgcA12 ALA 82 HA -0.02 0.25 0.59 -0.75 4.34 4.40 2hgcA12 ALA 82 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.31