============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 2 1.000 38.491 18.645 -13.414 -99.200 -91.000 PHE 10 1.000 41.406 23.514 -10.777 -99.200 -91.000 HIS 56 0.900 51.560 25.386 5.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hx2A12 ASN 1 HA -0.09 -0.09 0.20 -0.75 4.76 4.02 1hx2A12 ASN 1 HB2 -0.05 -0.01 -0.08 -0.04 2.88 2.70 1hx2A12 ASN 1 HB3 -0.06 0.00 0.03 -0.04 2.79 2.72 1hx2A12 ASN 1 HD21 -0.09 0.00 0.05 -0.04 7.03 6.96 1hx2A12 ASN 1 HD22 -0.07 0.01 0.04 -0.04 7.74 7.68 1hx2A12 PHE 2 H 0.16 0.11 -0.00 -0.55 8.34 8.06 1hx2A12 PHE 2 HA 0.08 0.16 0.61 -0.75 4.62 4.72 1hx2A12 PHE 2 HB2 0.31 -0.01 0.15 -0.04 3.15 3.56 1hx2A12 PHE 2 HB3 0.29 -0.15 0.15 -0.04 3.06 3.31 1hx2A12 PHE 2 HD2 0.06 -0.06 0.05 -0.04 7.28 7.28 1hx2A12 PHE 2 HE2 0.05 -0.04 0.00 -0.04 7.38 7.35 1hx2A12 PHE 2 HZ 0.05 -0.04 0.00 -0.04 7.32 7.29 1hx2A12 VAL 3 H 0.04 0.46 -0.16 -0.55 8.24 8.03 1hx2A12 VAL 3 HA 0.11 0.02 0.59 -0.75 4.13 4.09 1hx2A12 VAL 3 HB 0.03 0.06 0.03 -0.04 2.12 2.20 1hx2A12 VAL 3 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 1hx2A12 VAL 3 HG23 0.00 0.04 -0.03 -0.04 0.95 0.92 1hx2A12 CYS 4 H 0.07 0.05 0.09 -0.55 8.50 8.16 1hx2A12 CYS 4 HA 0.05 0.11 0.60 -0.75 4.58 4.59 1hx2A12 CYS 4 HB2 0.05 0.01 -0.03 -0.04 2.97 2.96 1hx2A12 CYS 4 HB3 0.03 0.20 0.02 -0.04 2.97 3.18 1hx2A12 PRO 5 HA 0.02 0.12 0.65 -0.51 4.44 4.71 1hx2A12 PRO 5 HB2 0.01 0.24 0.12 -0.04 2.28 2.61 1hx2A12 PRO 5 HB3 0.01 -0.04 0.17 -0.04 2.02 2.12 1hx2A12 PRO 5 HG2 0.01 0.08 0.08 -0.04 2.03 2.17 1hx2A12 PRO 5 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 1hx2A12 PRO 5 HD2 0.02 0.09 0.11 -0.04 3.68 3.86 1hx2A12 PRO 5 HD3 0.03 0.08 0.12 -0.04 3.65 3.83 1hx2A12 PRO 6 HA 0.01 0.01 0.49 -0.51 4.44 4.44 1hx2A12 PRO 6 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 1hx2A12 PRO 6 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 1hx2A12 PRO 6 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 1hx2A12 PRO 6 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 1hx2A12 PRO 6 HD2 0.01 0.11 0.25 -0.04 3.68 4.01 1hx2A12 PRO 6 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 1hx2A12 GLY 7 H 0.01 0.13 0.20 -0.55 8.43 8.22 1hx2A12 GLY 7 HA2 -0.01 0.06 0.39 -0.51 4.01 3.94 1hx2A12 GLY 7 HA3 -0.01 -0.11 0.57 -0.51 4.01 3.95 1hx2A12 GLN 8 H 0.01 0.45 -0.27 -0.55 8.47 8.11 1hx2A12 GLN 8 HA -0.01 -0.01 0.75 -0.75 4.36 4.34 1hx2A12 GLN 8 HB2 0.01 0.15 -0.04 -0.04 2.15 2.23 1hx2A12 GLN 8 HB3 0.01 -0.03 -0.12 -0.04 2.02 1.83 1hx2A12 GLN 8 HG2 -0.01 -0.10 -0.29 -0.04 2.40 1.96 1hx2A12 GLN 8 HG3 -0.00 0.02 -0.59 -0.04 2.39 1.77 1hx2A12 GLN 8 HE21 0.01 0.02 -0.12 -0.04 6.97 6.83 1hx2A12 GLN 8 HE22 0.01 -0.03 -0.17 -0.04 7.69 7.46 1hx2A12 THR 9 H 0.01 0.66 0.21 -0.55 8.28 8.61 1hx2A12 THR 9 HA 0.07 0.13 0.75 -0.75 4.39 4.58 1hx2A12 THR 9 HB 0.03 0.00 -0.12 -0.04 4.32 4.19 1hx2A12 THR 9 HG23 0.07 0.01 0.07 -0.04 1.22 1.33 1hx2A12 PHE 10 H 0.19 0.09 0.12 -0.55 8.34 8.18 1hx2A12 PHE 10 HA 0.02 0.22 0.52 -0.75 4.62 4.62 1hx2A12 PHE 10 HB2 0.05 0.10 0.04 -0.04 3.15 3.30 1hx2A12 PHE 10 HB3 0.02 -0.08 0.11 -0.04 3.06 3.07 1hx2A12 PHE 10 HD2 0.05 0.02 -0.23 -0.04 7.28 7.08 1hx2A12 PHE 10 HE2 -0.18 0.03 -0.21 -0.04 7.38 6.98 1hx2A12 PHE 10 HZ -0.16 -0.01 -0.14 -0.04 7.32 6.97 1hx2A12 GLN 11 H -0.62 0.71 0.30 -0.55 8.47 8.32 1hx2A12 GLN 11 HA -0.14 0.08 0.75 -0.75 4.36 4.29 1hx2A12 GLN 11 HB2 -0.18 0.06 -0.08 -0.04 2.15 1.92 1hx2A12 GLN 11 HB3 -0.14 -0.13 0.03 -0.04 2.02 1.73 1hx2A12 GLN 11 HG2 -0.06 0.06 -0.07 -0.04 2.40 2.29 1hx2A12 GLN 11 HG3 -0.05 -0.05 -0.01 -0.04 2.39 2.24 1hx2A12 GLN 11 HE21 -0.05 -0.04 -0.35 -0.04 6.97 6.48 1hx2A12 GLN 11 HE22 -0.02 -0.16 -0.30 -0.04 7.69 7.17 1hx2A12 THR 12 H -0.13 0.13 0.14 -0.55 8.28 7.87 1hx2A12 THR 12 HA -0.22 0.09 0.53 -0.75 4.39 4.03 1hx2A12 THR 12 HB -0.05 -0.01 0.07 -0.04 4.32 4.29 1hx2A12 THR 12 HG23 -0.02 0.01 0.00 -0.04 1.22 1.16 1hx2A12 CYS 13 H -0.12 0.01 -0.11 -0.55 8.50 7.73 1hx2A12 CYS 13 HA -0.09 0.05 0.82 -0.75 4.58 4.60 1hx2A12 CYS 13 HB2 -0.05 0.01 -0.05 -0.04 2.97 2.83 1hx2A12 CYS 13 HB3 -0.06 -0.03 0.13 -0.04 2.97 2.97 1hx2A12 ALA 14 H -0.10 0.01 0.14 -0.55 8.40 7.91 1hx2A12 ALA 14 HA -0.07 -0.01 0.60 -0.75 4.34 4.11 1hx2A12 ALA 14 HB3 -0.12 0.06 -0.14 -0.04 1.41 1.17 1hx2A12 SER 15 H -0.05 0.37 0.13 -0.55 8.46 8.37 1hx2A12 SER 15 HA -0.03 0.08 0.31 -0.75 4.49 4.10 1hx2A12 SER 15 HB2 -0.03 0.23 -0.26 -0.04 3.95 3.85 1hx2A12 SER 15 HB3 -0.02 0.02 -0.26 -0.04 3.93 3.62 1hx2A12 SER 16 H -0.01 0.17 0.07 -0.55 8.46 8.14 1hx2A12 SER 16 HA -0.01 0.21 0.68 -0.75 4.49 4.62 1hx2A12 SER 16 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 1hx2A12 SER 16 HB3 -0.00 0.06 0.15 -0.04 3.93 4.09 1hx2A12 CYS 17 H -0.01 -0.10 -0.47 -0.55 8.50 7.37 1hx2A12 CYS 17 HA -0.01 0.24 0.77 -0.75 4.58 4.83 1hx2A12 CYS 17 HB2 -0.01 0.06 0.10 -0.04 2.97 3.09 1hx2A12 CYS 17 HB3 -0.01 0.04 -0.03 -0.04 2.97 2.93 1hx2A12 PRO 18 HA -0.02 -0.06 0.23 -0.51 4.44 4.09 1hx2A12 PRO 18 HB2 -0.01 -0.03 -0.13 -0.04 2.28 2.08 1hx2A12 PRO 18 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 1hx2A12 PRO 18 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 1hx2A12 PRO 18 HG3 -0.01 0.07 0.05 -0.04 2.03 2.11 1hx2A12 PRO 18 HD2 -0.01 0.12 0.17 -0.04 3.68 3.93 1hx2A12 PRO 18 HD3 -0.01 0.14 -0.26 -0.04 3.65 3.49 1hx2A12 LYS 19 H -0.02 -0.01 0.30 -0.55 8.42 8.13 1hx2A12 LYS 19 HA -0.01 0.03 0.84 -0.75 4.32 4.43 1hx2A12 LYS 19 HB2 -0.02 0.20 -0.00 -0.04 1.87 2.01 1hx2A12 LYS 19 HB3 -0.02 -0.12 0.20 -0.04 1.79 1.81 1hx2A12 LYS 19 HG2 -0.01 -0.02 -0.15 -0.04 1.46 1.23 1hx2A12 LYS 19 HG3 -0.01 -0.14 -0.01 -0.04 1.46 1.26 1hx2A12 LYS 19 HD2 -0.01 0.13 -0.21 -0.04 1.69 1.56 1hx2A12 LYS 19 HD3 -0.02 0.00 -0.16 -0.04 1.68 1.47 1hx2A12 LYS 19 HE2 -0.03 -0.08 -0.27 -0.04 2.99 2.58 1hx2A12 LYS 19 HE3 -0.02 0.06 -0.13 -0.04 2.99 2.86 1hx2A12 THR 20 H -0.01 0.22 0.16 -0.55 8.28 8.09 1hx2A12 THR 20 HA -0.01 0.11 0.74 -0.75 4.39 4.47 1hx2A12 THR 20 HB -0.01 0.10 -0.22 -0.04 4.32 4.15 1hx2A12 THR 20 HG23 -0.01 0.04 -0.19 -0.04 1.22 1.02 1hx2A12 CYS 21 H -0.01 0.58 -0.04 -0.55 8.50 8.49 1hx2A12 CYS 21 HA -0.00 0.08 0.24 -0.75 4.58 4.15 1hx2A12 CYS 21 HB2 -0.00 -0.00 0.03 -0.04 2.97 2.96 1hx2A12 CYS 21 HB3 0.00 -0.00 0.04 -0.04 2.97 2.97 1hx2A12 GLU 22 H -0.00 -0.06 -0.56 -0.55 8.60 7.44 1hx2A12 GLU 22 HA -0.00 0.09 0.36 -0.75 4.29 3.98 1hx2A12 GLU 22 HB2 -0.00 -0.06 0.04 -0.04 2.09 2.02 1hx2A12 GLU 22 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.89 1hx2A12 GLU 22 HG2 -0.00 0.05 -0.19 -0.04 2.34 2.15 1hx2A12 GLU 22 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 1hx2A12 THR 23 H -0.00 0.04 -0.22 -0.55 8.28 7.55 1hx2A12 THR 23 HA -0.00 0.17 0.73 -0.75 4.39 4.53 1hx2A12 THR 23 HB -0.00 0.03 0.05 -0.04 4.32 4.36 1hx2A12 THR 23 HG23 -0.01 -0.03 0.20 -0.04 1.22 1.34 1hx2A12 ARG 24 H -0.01 0.17 0.04 -0.55 8.46 8.12 1hx2A12 ARG 24 HA -0.01 0.02 0.24 -0.75 4.34 3.84 1hx2A12 ARG 24 HB2 0.00 0.27 0.03 -0.04 1.90 2.16 1hx2A12 ARG 24 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 1hx2A12 ARG 24 HG2 -0.00 -0.08 -0.14 -0.04 1.67 1.41 1hx2A12 ARG 24 HG3 -0.00 0.03 -0.42 -0.04 1.67 1.24 1hx2A12 ARG 24 HD2 0.01 -0.12 0.05 -0.04 3.22 3.12 1hx2A12 ARG 24 HD3 0.01 -0.08 0.05 -0.04 3.22 3.15 1hx2A12 ASN 25 H -0.00 0.04 -1.37 -0.55 8.53 6.66 1hx2A12 ASN 25 HA -0.00 0.06 0.30 -0.75 4.76 4.37 1hx2A12 ASN 25 HB2 -0.00 -0.09 -0.04 -0.04 2.88 2.71 1hx2A12 ASN 25 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.75 1hx2A12 ASN 25 HD21 -0.00 0.02 0.05 -0.04 7.03 7.06 1hx2A12 ASN 25 HD22 -0.00 -0.04 0.05 -0.04 7.74 7.71 1hx2A12 LYS 26 H -0.01 -0.01 -0.44 -0.55 8.42 7.41 1hx2A12 LYS 26 HA -0.01 0.20 0.83 -0.75 4.32 4.59 1hx2A12 LYS 26 HB2 -0.01 0.14 0.07 -0.04 1.87 2.02 1hx2A12 LYS 26 HB3 -0.01 -0.14 0.21 -0.04 1.79 1.80 1hx2A12 LYS 26 HG2 -0.01 0.12 -0.04 -0.04 1.46 1.49 1hx2A12 LYS 26 HG3 -0.01 0.03 -0.17 -0.04 1.46 1.27 1hx2A12 LYS 26 HD2 -0.01 -0.01 -0.15 -0.04 1.69 1.47 1hx2A12 LYS 26 HD3 -0.01 -0.24 -0.26 -0.04 1.68 1.13 1hx2A12 LYS 26 HE2 -0.01 0.09 -0.07 -0.04 2.99 2.96 1hx2A12 LYS 26 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1hx2A12 LEU 27 H -0.01 0.16 0.11 -0.55 8.37 8.08 1hx2A12 LEU 27 HA -0.01 0.22 0.76 -0.75 4.35 4.56 1hx2A12 LEU 27 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 1hx2A12 LEU 27 HB3 -0.01 -0.02 0.19 -0.04 1.64 1.76 1hx2A12 LEU 27 HG -0.00 -0.03 -0.34 -0.04 1.64 1.23 1hx2A12 LEU 27 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1hx2A12 LEU 27 HD23 0.00 0.06 -0.03 -0.04 0.89 0.88 1hx2A12 VAL 28 H -0.02 0.24 -0.08 -0.55 8.24 7.83 1hx2A12 VAL 28 HA -0.03 0.16 0.48 -0.75 4.13 3.98 1hx2A12 VAL 28 HB -0.04 0.05 0.06 -0.04 2.12 2.14 1hx2A12 VAL 28 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.76 1hx2A12 VAL 28 HG23 -0.03 -0.07 -0.27 -0.04 0.95 0.54 1hx2A12 LEU 29 H -0.04 0.29 0.16 -0.55 8.37 8.23 1hx2A12 LEU 29 HA -0.03 -0.01 0.47 -0.75 4.35 4.02 1hx2A12 LEU 29 HB2 -0.04 0.03 0.26 -0.04 1.64 1.85 1hx2A12 LEU 29 HB3 -0.05 -0.06 0.15 -0.04 1.64 1.64 1hx2A12 LEU 29 HG -0.02 -0.13 0.11 -0.04 1.64 1.55 1hx2A12 LEU 29 HD13 -0.03 -0.05 0.15 -0.04 0.93 0.96 1hx2A12 LEU 29 HD23 -0.02 0.03 -0.58 -0.04 0.89 0.28 1hx2A12 CYS 30 H -0.03 0.02 -0.65 -0.55 8.50 7.30 1hx2A12 CYS 30 HA -0.02 0.22 0.52 -0.75 4.58 4.55 1hx2A12 CYS 30 HB2 -0.02 0.18 -0.40 -0.04 2.97 2.69 1hx2A12 CYS 30 HB3 -0.02 -0.07 -0.09 -0.04 2.97 2.75 1hx2A12 ASP 31 H -0.02 0.02 0.05 -0.55 8.40 7.90 1hx2A12 ASP 31 HA -0.02 0.11 0.41 -0.75 4.63 4.38 1hx2A12 ASP 31 HB2 -0.01 0.21 -0.02 -0.04 2.71 2.85 1hx2A12 ASP 31 HB3 -0.01 -0.08 -0.09 -0.04 2.70 2.48 1hx2A12 LYS 32 H -0.01 0.09 0.13 -0.55 8.42 8.07 1hx2A12 LYS 32 HA -0.01 0.14 0.42 -0.75 4.32 4.11 1hx2A12 LYS 32 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 1hx2A12 LYS 32 HB3 -0.01 0.05 0.17 -0.04 1.79 1.95 1hx2A12 LYS 32 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.41 1hx2A12 LYS 32 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 1hx2A12 LYS 32 HD2 -0.01 0.02 0.02 -0.04 1.69 1.69 1hx2A12 LYS 32 HD3 -0.01 0.02 -0.10 -0.04 1.68 1.55 1hx2A12 LYS 32 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1hx2A12 LYS 32 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1hx2A12 LYS 33 H -0.02 0.05 -0.74 -0.55 8.42 7.16 1hx2A12 LYS 33 HA -0.02 0.11 0.50 -0.75 4.32 4.16 1hx2A12 LYS 33 HB2 -0.02 0.14 -0.17 -0.04 1.87 1.78 1hx2A12 LYS 33 HB3 -0.02 -0.15 -0.03 -0.04 1.79 1.54 1hx2A12 LYS 33 HG2 -0.02 -0.07 -0.01 -0.04 1.46 1.33 1hx2A12 LYS 33 HG3 -0.03 0.04 -0.07 -0.04 1.46 1.36 1hx2A12 LYS 33 HD2 -0.02 -0.06 0.13 -0.04 1.69 1.70 1hx2A12 LYS 33 HD3 -0.02 0.07 0.07 -0.04 1.68 1.76 1hx2A12 LYS 33 HE2 -0.03 0.02 -0.15 -0.04 2.99 2.79 1hx2A12 LYS 33 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.96 1hx2A12 CYS 34 H -0.03 0.14 0.05 -0.55 8.50 8.10 1hx2A12 CYS 34 HA -0.06 0.04 0.93 -0.75 4.58 4.73 1hx2A12 CYS 34 HB2 -0.04 -0.02 0.15 -0.04 2.97 3.02 1hx2A12 CYS 34 HB3 -0.06 0.15 0.19 -0.04 2.97 3.21 1hx2A12 ASN 35 H -0.07 0.50 -0.04 -0.55 8.53 8.37 1hx2A12 ASN 35 HA -0.09 0.09 0.50 -0.75 4.76 4.51 1hx2A12 ASN 35 HB2 -0.09 -0.07 -0.25 -0.04 2.88 2.43 1hx2A12 ASN 35 HB3 -0.09 0.06 -0.15 -0.04 2.79 2.57 1hx2A12 ASN 35 HD21 -0.03 0.10 -0.27 -0.04 7.03 6.79 1hx2A12 ASN 35 HD22 -0.02 -0.06 -0.16 -0.04 7.74 7.45 1hx2A12 GLN 36 H -0.17 0.10 0.06 -0.55 8.47 7.91 1hx2A12 GLN 36 HA -0.44 0.38 0.89 -0.75 4.36 4.43 1hx2A12 GLN 36 HB2 -0.16 -0.06 0.25 -0.04 2.15 2.14 1hx2A12 GLN 36 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 1hx2A12 GLN 36 HG2 -0.10 0.07 0.10 -0.04 2.40 2.43 1hx2A12 GLN 36 HG3 -0.10 0.03 0.04 -0.04 2.39 2.32 1hx2A12 GLN 36 HE21 -0.05 -0.01 0.07 -0.04 6.97 6.95 1hx2A12 GLN 36 HE22 -0.02 -0.03 0.04 -0.04 7.69 7.64 1hx2A12 ARG 37 H -0.48 0.45 -0.17 -0.55 8.46 7.71 1hx2A12 ARG 37 HA 0.04 0.10 0.49 -0.75 4.34 4.22 1hx2A12 ARG 37 HB2 0.22 -0.08 0.13 -0.04 1.90 2.12 1hx2A12 ARG 37 HB3 -0.11 0.07 -0.19 -0.04 1.80 1.53 1hx2A12 ARG 37 HG2 -0.12 -0.16 -0.40 -0.04 1.67 0.95 1hx2A12 ARG 37 HG3 -0.05 0.30 -0.18 -0.04 1.67 1.70 1hx2A12 ARG 37 HD2 0.08 0.03 -0.06 -0.04 3.22 3.23 1hx2A12 ARG 37 HD3 0.04 -0.03 -0.13 -0.04 3.22 3.05 1hx2A12 CYS 38 H 0.11 0.08 0.03 -0.55 8.50 8.18 1hx2A12 CYS 38 HA 0.02 0.20 0.43 -0.75 4.58 4.48 1hx2A12 CYS 38 HB2 0.11 0.09 -0.28 -0.04 2.97 2.85 1hx2A12 CYS 38 HB3 0.06 -0.03 -0.06 -0.04 2.97 2.90 1hx2A12 GLY 39 H -0.02 0.55 0.30 -0.55 8.43 8.71 1hx2A12 GLY 39 HA2 -0.03 -0.01 0.41 -0.51 4.01 3.87 1hx2A12 GLY 39 HA3 -0.06 0.02 0.37 -0.51 4.01 3.83 1hx2A12 CYS 40 H -0.03 0.03 0.14 -0.55 8.50 8.09 1hx2A12 CYS 40 HA -0.03 0.07 0.49 -0.75 4.58 4.35 1hx2A12 CYS 40 HB2 -0.04 0.06 0.03 -0.04 2.97 2.99 1hx2A12 CYS 40 HB3 -0.06 0.02 -0.22 -0.04 2.97 2.67 1hx2A12 ILE 41 H -0.05 0.15 0.08 -0.55 8.25 7.88 1hx2A12 ILE 41 HA -0.02 0.11 0.34 -0.75 4.18 3.86 1hx2A12 ILE 41 HB -0.07 -0.01 -0.18 -0.04 1.89 1.59 1hx2A12 ILE 41 HG12 -0.00 0.01 -0.20 -0.04 1.49 1.26 1hx2A12 ILE 41 HG13 -0.03 0.08 -0.19 -0.04 1.21 1.03 1hx2A12 ILE 41 HG23 0.00 0.03 -0.05 -0.04 0.93 0.87 1hx2A12 ILE 41 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 1hx2A12 SER 42 H -0.01 0.12 0.06 -0.55 8.46 8.09 1hx2A12 SER 42 HA -0.02 0.13 0.48 -0.75 4.49 4.33 1hx2A12 SER 42 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 1hx2A12 SER 42 HB3 -0.00 0.02 0.14 -0.04 3.93 4.04 1hx2A12 GLY 43 H -0.02 0.30 0.28 -0.55 8.43 8.43 1hx2A12 GLY 43 HA2 0.03 0.04 0.28 -0.51 4.01 3.85 1hx2A12 GLY 43 HA3 0.07 0.14 0.75 -0.51 4.01 4.47 1hx2A12 THR 44 H -0.08 0.42 0.03 -0.55 8.28 8.10 1hx2A12 THR 44 HA -0.20 0.13 0.55 -0.75 4.39 4.12 1hx2A12 THR 44 HB -0.19 -0.05 -0.44 -0.04 4.32 3.59 1hx2A12 THR 44 HG23 -0.63 -0.00 -0.44 -0.04 1.22 0.10 1hx2A12 VAL 45 H -0.08 0.60 0.05 -0.55 8.24 8.26 1hx2A12 VAL 45 HA -0.04 0.23 0.80 -0.75 4.13 4.37 1hx2A12 VAL 45 HB -0.02 -0.18 -0.45 -0.04 2.12 1.43 1hx2A12 VAL 45 HG13 -0.02 0.00 -0.33 -0.04 0.97 0.58 1hx2A12 VAL 45 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.69 1hx2A12 LEU 46 H -0.02 0.43 0.20 -0.55 8.37 8.43 1hx2A12 LEU 46 HA -0.02 0.03 0.25 -0.75 4.35 3.85 1hx2A12 LEU 46 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.61 1hx2A12 LEU 46 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1hx2A12 LEU 46 HG -0.01 -0.30 -0.10 -0.04 1.64 1.20 1hx2A12 LEU 46 HD13 -0.01 0.04 -0.54 -0.04 0.93 0.38 1hx2A12 LEU 46 HD23 -0.00 0.10 -0.20 -0.04 0.89 0.75 1hx2A12 LYS 47 H -0.01 0.52 0.39 -0.55 8.42 8.77 1hx2A12 LYS 47 HA -0.00 0.08 0.45 -0.75 4.32 4.10 1hx2A12 LYS 47 HB2 -0.00 0.14 0.23 -0.04 1.87 2.20 1hx2A12 LYS 47 HB3 -0.00 -0.19 0.23 -0.04 1.79 1.79 1hx2A12 LYS 47 HG2 0.00 -0.04 -0.19 -0.04 1.46 1.19 1hx2A12 LYS 47 HG3 0.00 0.07 0.10 -0.04 1.46 1.59 1hx2A12 LYS 47 HD2 0.00 0.03 0.00 -0.04 1.69 1.69 1hx2A12 LYS 47 HD3 0.00 0.03 0.02 -0.04 1.68 1.70 1hx2A12 LYS 47 HE2 0.00 0.03 0.01 -0.04 2.99 3.00 1hx2A12 LYS 47 HE3 0.00 -0.08 0.08 -0.04 2.99 2.95 1hx2A12 SER 48 H -0.00 -0.01 -0.28 -0.55 8.46 7.62 1hx2A12 SER 48 HA -0.00 0.22 0.73 -0.75 4.49 4.68 1hx2A12 SER 48 HB2 -0.00 -0.06 -0.07 -0.04 3.95 3.78 1hx2A12 SER 48 HB3 -0.00 -0.01 0.11 -0.04 3.93 4.00 1hx2A12 LYS 49 H -0.00 0.22 0.13 -0.55 8.42 8.21 1hx2A12 LYS 49 HA -0.00 0.04 0.35 -0.75 4.32 3.96 1hx2A12 LYS 49 HB2 -0.00 0.00 0.06 -0.04 1.87 1.89 1hx2A12 LYS 49 HB3 -0.00 0.08 0.08 -0.04 1.79 1.90 1hx2A12 LYS 49 HG2 -0.00 0.06 0.05 -0.04 1.46 1.53 1hx2A12 LYS 49 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 1hx2A12 LYS 49 HD2 -0.00 0.07 0.05 -0.04 1.69 1.77 1hx2A12 LYS 49 HD3 -0.00 -0.15 0.09 -0.04 1.68 1.58 1hx2A12 LYS 49 HE2 -0.00 0.06 0.07 -0.04 2.99 3.08 1hx2A12 LYS 49 HE3 -0.00 -0.08 0.11 -0.04 2.99 2.98 1hx2A12 ASP 50 H -0.00 -0.12 -0.78 -0.55 8.40 6.94 1hx2A12 ASP 50 HA -0.00 0.15 0.44 -0.75 4.63 4.46 1hx2A12 ASP 50 HB2 -0.00 0.12 -0.18 -0.04 2.71 2.61 1hx2A12 ASP 50 HB3 -0.00 -0.07 -0.03 -0.04 2.70 2.56 1hx2A12 SER 51 H -0.00 0.17 -0.10 -0.55 8.46 7.98 1hx2A12 SER 51 HA 0.00 0.18 0.50 -0.75 4.49 4.42 1hx2A12 SER 51 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.98 1hx2A12 SER 51 HB3 -0.00 -0.03 0.14 -0.04 3.93 4.00 1hx2A12 SER 52 H 0.00 -0.02 0.19 -0.55 8.46 8.09 1hx2A12 SER 52 HA 0.00 0.21 0.69 -0.75 4.49 4.64 1hx2A12 SER 52 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 1hx2A12 SER 52 HB3 0.00 0.06 -0.12 -0.04 3.93 3.83 1hx2A12 GLU 53 H -0.00 -0.15 0.18 -0.55 8.60 8.08 1hx2A12 GLU 53 HA -0.00 0.44 0.81 -0.75 4.29 4.78 1hx2A12 GLU 53 HB2 0.00 -0.09 0.04 -0.04 2.09 2.00 1hx2A12 GLU 53 HB3 -0.00 0.05 -0.10 -0.04 1.99 1.90 1hx2A12 GLU 53 HG2 0.00 0.25 -0.21 -0.04 2.34 2.34 1hx2A12 GLU 53 HG3 0.00 -0.16 -0.44 -0.04 2.34 1.71 1hx2A12 CYS 54 H -0.02 0.26 0.16 -0.55 8.50 8.35 1hx2A12 CYS 54 HA -0.03 0.02 0.76 -0.75 4.58 4.58 1hx2A12 CYS 54 HB2 -0.06 0.15 0.06 -0.04 2.97 3.07 1hx2A12 CYS 54 HB3 -0.06 -0.05 -0.42 -0.04 2.97 2.39 1hx2A12 VAL 55 H -0.04 0.75 0.31 -0.55 8.24 8.71 1hx2A12 VAL 55 HA -0.03 0.11 0.75 -0.75 4.13 4.21 1hx2A12 VAL 55 HB 0.04 0.00 -0.08 -0.04 2.12 2.04 1hx2A12 VAL 55 HG13 0.01 0.00 -0.21 -0.04 0.97 0.74 1hx2A12 VAL 55 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 1hx2A12 HIS 56 H 0.12 0.12 0.09 -0.55 8.41 8.19 1hx2A12 HIS 56 HA -0.00 0.30 0.56 -0.75 4.63 4.73 1hx2A12 HIS 56 HB2 0.00 -0.03 -0.13 -0.04 3.26 3.06 1hx2A12 HIS 56 HB3 0.00 0.00 0.09 -0.04 3.20 3.25 1hx2A12 HIS 56 HD2 0.00 -0.05 0.05 -0.04 6.97 6.92 1hx2A12 HIS 56 HE1 0.00 0.01 -0.10 -0.04 7.75 7.62 1hx2A12 PRO 57 HA 0.02 0.11 0.52 -0.51 4.44 4.58 1hx2A12 PRO 57 HB2 0.03 0.04 -0.04 -0.04 2.28 2.26 1hx2A12 PRO 57 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 1hx2A12 PRO 57 HG2 0.06 -0.02 0.08 -0.04 2.03 2.10 1hx2A12 PRO 57 HG3 0.03 0.14 0.04 -0.04 2.03 2.19 1hx2A12 PRO 57 HD2 0.13 0.27 0.27 -0.04 3.68 4.31 1hx2A12 PRO 57 HD3 0.02 0.13 -0.00 -0.04 3.65 3.76 1hx2A12 SER 58 H 0.09 0.15 -0.35 -0.55 8.46 7.80 1hx2A12 SER 58 HA 0.02 0.19 0.65 -0.75 4.49 4.60 1hx2A12 SER 58 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 1hx2A12 SER 58 HB3 0.01 0.02 0.01 -0.04 3.93 3.94 1hx2A12 LYS 59 H 0.05 0.18 -0.81 -0.55 8.42 7.29 1hx2A12 LYS 59 HA 0.03 0.12 0.54 -0.75 4.32 4.25 1hx2A12 LYS 59 HB2 0.10 0.05 -0.21 -0.04 1.87 1.77 1hx2A12 LYS 59 HB3 0.12 0.06 -0.06 -0.04 1.79 1.87 1hx2A12 LYS 59 HG2 0.05 0.05 -0.16 -0.04 1.46 1.36 1hx2A12 LYS 59 HG3 0.05 0.04 0.09 -0.04 1.46 1.60 1hx2A12 LYS 59 HD2 0.17 0.03 0.03 -0.04 1.69 1.89 1hx2A12 LYS 59 HD3 0.14 -0.21 0.09 -0.04 1.68 1.65 1hx2A12 LYS 59 HE2 0.05 0.02 -0.01 -0.04 2.99 3.00 1hx2A12 LYS 59 HE3 0.05 0.02 0.02 -0.04 2.99 3.04 1hx2A12 CYS 60 H 0.04 0.40 -0.04 -0.55 8.50 8.36 1hx2A12 CYS 60 HA 0.02 0.02 0.17 -0.75 4.58 4.03 1hx2A12 CYS 60 HB2 0.01 0.08 0.09 -0.04 2.97 3.12 1hx2A12 CYS 60 HB3 0.01 -0.00 0.09 -0.04 2.97 3.02