============================================================================= 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 4 1.000 1.845 8.497 -9.288 -99.200 -91.000 PHE 29 1.000 -6.400 -10.348 4.477 -99.200 -91.000 HIS 36 0.900 -0.363 4.694 -1.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d56A12 ALA 1 HA -0.02 0.02 0.20 -0.75 4.34 3.78 2d56A12 ALA 1 HB3 0.04 -0.00 0.02 -0.04 1.41 1.42 2d56A12 VAL 2 H 0.07 0.17 0.03 -0.55 8.24 7.96 2d56A12 VAL 2 HA 0.00 0.22 0.86 -0.75 4.13 4.46 2d56A12 VAL 2 HB 0.01 0.01 -0.07 -0.04 2.12 2.03 2d56A12 VAL 2 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.92 2d56A12 VAL 2 HG23 0.00 -0.00 0.11 -0.04 0.95 1.03 2d56A12 ASP 3 H 0.10 0.19 -0.23 -0.55 8.40 7.91 2d56A12 ASP 3 HA -0.03 0.04 0.33 -0.75 4.63 4.22 2d56A12 ASP 3 HB2 -0.03 -0.03 0.07 -0.04 2.71 2.68 2d56A12 ASP 3 HB3 -0.00 0.25 0.20 -0.04 2.70 3.11 2d56A12 PHE 4 H -0.04 0.24 0.01 -0.55 8.34 8.00 2d56A12 PHE 4 HA -0.02 0.17 0.86 -0.75 4.62 4.88 2d56A12 PHE 4 HB2 -0.07 0.05 -0.07 -0.04 3.15 3.03 2d56A12 PHE 4 HB3 -0.04 -0.11 0.03 -0.04 3.06 2.90 2d56A12 PHE 4 HD2 -0.01 -0.09 -0.16 -0.04 7.28 6.98 2d56A12 PHE 4 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.32 2d56A12 PHE 4 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 2d56A12 SER 5 H -0.05 0.26 0.00 -0.55 8.46 8.12 2d56A12 SER 5 HA 0.32 0.21 0.94 -0.75 4.49 5.21 2d56A12 SER 5 HB2 0.05 0.03 0.14 -0.04 3.95 4.13 2d56A12 SER 5 HB3 0.12 0.05 0.16 -0.04 3.93 4.23 2d56A12 SER 6 H 0.24 0.12 -0.26 -0.55 8.46 8.02 2d56A12 SER 6 HA 0.09 0.15 0.53 -0.75 4.49 4.51 2d56A12 SER 6 HB2 0.09 -0.01 -0.06 -0.04 3.95 3.93 2d56A12 SER 6 HB3 0.09 0.02 0.15 -0.04 3.93 4.15 2d56A12 CYS 7 H 0.17 0.12 0.03 -0.55 8.50 8.27 2d56A12 CYS 7 HA 0.08 0.17 0.39 -0.75 4.58 4.47 2d56A12 CYS 7 HB2 0.04 -0.07 0.07 -0.04 2.97 2.97 2d56A12 CYS 7 HB3 0.06 0.17 0.16 -0.04 2.97 3.32 2d56A12 ALA 8 H 0.06 0.12 -0.08 -0.55 8.40 7.96 2d56A12 ALA 8 HA 0.03 0.08 0.18 -0.75 4.34 3.87 2d56A12 ALA 8 HB3 0.04 0.04 -0.07 -0.04 1.41 1.38 2d56A12 ARG 9 H 0.03 -0.00 -0.61 -0.55 8.46 7.32 2d56A12 ARG 9 HA 0.01 0.05 0.17 -0.75 4.34 3.82 2d56A12 ARG 9 HB2 0.01 -0.08 -0.32 -0.04 1.90 1.47 2d56A12 ARG 9 HB3 0.01 0.10 -0.01 -0.04 1.80 1.86 2d56A12 ARG 9 HG2 0.01 0.06 -0.02 -0.04 1.67 1.68 2d56A12 ARG 9 HG3 0.00 0.05 0.08 -0.04 1.67 1.76 2d56A12 ARG 9 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 2d56A12 ARG 9 HD3 0.01 -0.07 -0.08 -0.04 3.22 3.05 2d56A12 MET 10 H 0.02 0.50 -0.56 -0.55 8.47 7.88 2d56A12 MET 10 HA 0.01 0.04 0.28 -0.75 4.52 4.10 2d56A12 MET 10 HB2 -0.02 -0.06 -0.10 -0.04 2.15 1.94 2d56A12 MET 10 HB3 -0.01 0.11 -0.01 -0.04 2.03 2.08 2d56A12 MET 10 HG2 -0.02 -0.01 0.07 -0.04 2.63 2.63 2d56A12 MET 10 HG3 -0.00 -0.01 0.16 -0.04 2.56 2.66 2d56A12 MET 10 HE3 0.02 -0.00 0.02 -0.04 2.10 2.09 2d56A12 ASP 11 H 0.01 0.13 -0.67 -0.55 8.40 7.32 2d56A12 ASP 11 HA 0.01 0.05 0.30 -0.75 4.63 4.23 2d56A12 ASP 11 HB2 0.00 0.26 0.04 -0.04 2.71 2.96 2d56A12 ASP 11 HB3 0.00 0.01 -0.02 -0.04 2.70 2.65 2d56A12 VAL 12 H 0.01 0.13 0.04 -0.55 8.24 7.87 2d56A12 VAL 12 HA 0.01 0.01 0.51 -0.75 4.13 3.90 2d56A12 VAL 12 HB 0.01 -0.19 0.01 -0.04 2.12 1.91 2d56A12 VAL 12 HG13 0.02 0.03 0.06 -0.04 0.97 1.03 2d56A12 VAL 12 HG23 0.01 0.03 0.07 -0.04 0.95 1.02 2d56A12 PRO 13 HA 0.00 0.20 0.55 -0.51 4.44 4.68 2d56A12 PRO 13 HB2 0.00 0.03 0.02 -0.04 2.28 2.30 2d56A12 PRO 13 HB3 0.00 0.13 0.11 -0.04 2.02 2.21 2d56A12 PRO 13 HG2 0.00 -0.15 0.11 -0.04 2.03 1.96 2d56A12 PRO 13 HG3 0.00 0.14 0.11 -0.04 2.03 2.25 2d56A12 PRO 13 HD2 0.01 -0.32 0.32 -0.04 3.68 3.65 2d56A12 PRO 13 HD3 0.01 0.52 0.40 -0.04 3.65 4.53 2d56A12 GLY 14 H 0.01 -0.16 0.07 -0.55 8.43 7.80 2d56A12 GLY 14 HA2 0.01 0.16 0.41 -0.51 4.01 4.08 2d56A12 GLY 14 HA3 0.00 0.14 0.33 -0.51 4.01 3.97 2d56A12 LEU 15 H 0.01 0.11 0.14 -0.55 8.37 8.08 2d56A12 LEU 15 HA 0.01 0.19 0.79 -0.75 4.35 4.59 2d56A12 LEU 15 HB2 0.01 -0.02 0.20 -0.04 1.64 1.79 2d56A12 LEU 15 HB3 0.00 0.15 -0.02 -0.04 1.64 1.73 2d56A12 LEU 15 HG 0.00 0.08 -0.02 -0.04 1.64 1.66 2d56A12 LEU 15 HD13 0.00 0.03 -0.15 -0.04 0.93 0.77 2d56A12 LEU 15 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2d56A12 SER 16 H 0.01 0.08 0.09 -0.55 8.46 8.09 2d56A12 SER 16 HA 0.01 0.22 0.60 -0.75 4.49 4.56 2d56A12 SER 16 HB2 0.01 0.08 0.12 -0.04 3.95 4.11 2d56A12 SER 16 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 2d56A12 LYS 17 H 0.01 0.08 -0.05 -0.55 8.42 7.92 2d56A12 LYS 17 HA 0.02 0.11 0.44 -0.75 4.32 4.13 2d56A12 LYS 17 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 2d56A12 LYS 17 HB3 0.01 0.08 -0.06 -0.04 1.79 1.78 2d56A12 LYS 17 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 2d56A12 LYS 17 HG3 0.02 0.08 0.01 -0.04 1.46 1.52 2d56A12 LYS 17 HD2 0.02 0.04 -0.05 -0.04 1.69 1.65 2d56A12 LYS 17 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 2d56A12 LYS 17 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2d56A12 LYS 17 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2d56A12 VAL 18 H 0.01 0.09 -0.26 -0.55 8.24 7.53 2d56A12 VAL 18 HA 0.01 0.12 0.42 -0.75 4.13 3.93 2d56A12 VAL 18 HB 0.01 0.10 0.00 -0.04 2.12 2.19 2d56A12 VAL 18 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 2d56A12 VAL 18 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2d56A12 ALA 19 H 0.01 0.18 -0.54 -0.55 8.40 7.51 2d56A12 ALA 19 HA 0.01 0.08 0.37 -0.75 4.34 4.04 2d56A12 ALA 19 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2d56A12 GLN 20 H 0.01 0.30 -0.48 -0.55 8.47 7.76 2d56A12 GLN 20 HA 0.01 0.13 0.64 -0.75 4.36 4.38 2d56A12 GLN 20 HB2 0.03 0.00 0.02 -0.04 2.15 2.16 2d56A12 GLN 20 HB3 0.03 -0.04 0.01 -0.04 2.02 1.98 2d56A12 GLN 20 HG2 0.02 0.03 0.19 -0.04 2.40 2.61 2d56A12 GLN 20 HG3 0.02 0.15 -0.06 -0.04 2.39 2.46 2d56A12 GLN 20 HE21 0.03 -0.01 0.04 -0.04 6.97 6.99 2d56A12 GLN 20 HE22 0.05 0.03 -0.12 -0.04 7.69 7.61 2d56A12 GLY 21 H 0.01 0.21 -0.21 -0.55 8.43 7.90 2d56A12 GLY 21 HA2 0.01 0.10 0.50 -0.51 4.01 4.11 2d56A12 GLY 21 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 2d56A12 LEU 22 H 0.01 0.46 -0.22 -0.55 8.37 8.07 2d56A12 LEU 22 HA 0.02 0.11 0.63 -0.75 4.35 4.36 2d56A12 LEU 22 HB2 0.00 -0.00 0.02 -0.04 1.64 1.61 2d56A12 LEU 22 HB3 0.01 0.02 0.06 -0.04 1.64 1.68 2d56A12 LEU 22 HG 0.01 -0.00 0.11 -0.04 1.64 1.71 2d56A12 LEU 22 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 2d56A12 LEU 22 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 2d56A12 CYS 23 H 0.00 0.29 -0.22 -0.55 8.50 8.03 2d56A12 CYS 23 HA 0.00 0.07 0.39 -0.75 4.58 4.29 2d56A12 CYS 23 HB2 0.00 0.33 0.25 -0.04 2.97 3.51 2d56A12 CYS 23 HB3 -0.01 -0.03 -0.09 -0.04 2.97 2.80 2d56A12 ILE 24 H -0.01 0.36 -0.41 -0.55 8.25 7.64 2d56A12 ILE 24 HA -0.05 -0.06 0.57 -0.75 4.18 3.89 2d56A12 ILE 24 HB -0.05 0.09 0.15 -0.04 1.89 2.04 2d56A12 ILE 24 HG12 -0.05 0.02 0.02 -0.04 1.49 1.45 2d56A12 ILE 24 HG13 -0.03 0.00 -0.17 -0.04 1.21 0.97 2d56A12 ILE 24 HG23 -0.00 -0.05 0.06 -0.04 0.93 0.89 2d56A12 ILE 24 HD13 -0.13 0.05 0.15 -0.04 0.88 0.90 2d56A12 SER 25 H 0.02 0.33 -0.20 -0.55 8.46 8.06 2d56A12 SER 25 HA 0.05 0.06 0.45 -0.75 4.49 4.30 2d56A12 SER 25 HB2 0.05 0.04 0.17 -0.04 3.95 4.17 2d56A12 SER 25 HB3 0.06 0.03 0.24 -0.04 3.93 4.22 2d56A12 SER 26 H 0.05 0.63 -0.09 -0.55 8.46 8.50 2d56A12 SER 26 HA 0.05 0.03 0.42 -0.75 4.49 4.23 2d56A12 SER 26 HB2 -0.00 0.02 0.13 -0.04 3.95 4.05 2d56A12 SER 26 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 2d56A12 CYS 27 H 0.03 0.37 -0.31 -0.55 8.50 8.04 2d56A12 CYS 27 HA 0.04 0.04 0.50 -0.75 4.58 4.40 2d56A12 CYS 27 HB2 -0.00 0.24 0.14 -0.04 2.97 3.31 2d56A12 CYS 27 HB3 0.00 0.03 -0.09 -0.04 2.97 2.87 2d56A12 LYS 28 H 0.07 0.21 -0.57 -0.55 8.42 7.57 2d56A12 LYS 28 HA 0.01 0.03 0.63 -0.75 4.32 4.23 2d56A12 LYS 28 HB2 -0.01 0.09 0.16 -0.04 1.87 2.07 2d56A12 LYS 28 HB3 0.03 0.07 0.21 -0.04 1.79 2.05 2d56A12 LYS 28 HG2 -0.06 -0.02 -0.05 -0.04 1.46 1.29 2d56A12 LYS 28 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.39 2d56A12 LYS 28 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 2d56A12 LYS 28 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 2d56A12 LYS 28 HE2 -0.14 0.03 -0.10 -0.04 2.99 2.75 2d56A12 LYS 28 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.82 2d56A12 PHE 29 H 0.24 0.40 -0.21 -0.55 8.34 8.21 2d56A12 PHE 29 HA -0.01 0.03 0.37 -0.75 4.62 4.25 2d56A12 PHE 29 HB2 -0.01 0.24 0.20 -0.04 3.15 3.53 2d56A12 PHE 29 HB3 -0.01 -0.02 -0.05 -0.04 3.06 2.94 2d56A12 PHE 29 HD2 -0.01 0.10 0.02 -0.04 7.28 7.36 2d56A12 PHE 29 HE2 -0.00 -0.03 -0.00 -0.04 7.38 7.30 2d56A12 PHE 29 HZ -0.00 -0.03 0.00 -0.04 7.32 7.25 2d56A12 GLN 30 H 0.11 0.18 -0.62 -0.55 8.47 7.60 2d56A12 GLN 30 HA 0.07 0.13 0.51 -0.75 4.36 4.32 2d56A12 GLN 30 HB2 0.03 -0.00 0.03 -0.04 2.15 2.17 2d56A12 GLN 30 HB3 0.06 0.01 0.01 -0.04 2.02 2.06 2d56A12 GLN 30 HG2 0.04 0.09 -0.02 -0.04 2.40 2.46 2d56A12 GLN 30 HG3 0.02 -0.14 -0.26 -0.04 2.39 1.97 2d56A12 GLN 30 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 2d56A12 GLN 30 HE22 0.02 -0.04 -0.25 -0.04 7.69 7.38 2d56A12 ASN 31 H 0.02 0.48 -0.39 -0.55 8.53 8.09 2d56A12 ASN 31 HA -0.01 0.03 0.32 -0.75 4.76 4.34 2d56A12 ASN 31 HB2 -0.01 0.11 -0.47 -0.04 2.88 2.47 2d56A12 ASN 31 HB3 -0.01 -0.04 0.24 -0.04 2.79 2.94 2d56A12 ASN 31 HD21 -0.02 -0.03 0.09 -0.04 7.03 7.03 2d56A12 ASN 31 HD22 -0.05 -0.05 0.03 -0.04 7.74 7.63 2d56A12 CYS 32 H 0.01 0.05 -0.47 -0.55 8.50 7.55 2d56A12 CYS 32 HA 0.01 0.27 0.01 -0.75 4.58 4.12 2d56A12 CYS 32 HB2 0.01 0.11 -0.20 -0.04 2.97 2.85 2d56A12 CYS 32 HB3 0.01 -0.09 0.13 -0.04 2.97 2.97 2d56A12 GLY 33 H 0.01 0.21 -0.13 -0.55 8.43 7.97 2d56A12 GLY 33 HA2 0.01 -0.22 0.30 -0.51 4.01 3.59 2d56A12 GLY 33 HA3 0.01 0.16 0.08 -0.51 4.01 3.76 2d56A12 THR 34 H 0.01 0.09 -0.53 -0.55 8.28 7.29 2d56A12 THR 34 HA -0.07 0.17 0.74 -0.75 4.39 4.48 2d56A12 THR 34 HB -0.01 -0.02 -0.04 -0.04 4.32 4.20 2d56A12 THR 34 HG23 0.10 -0.04 0.08 -0.04 1.22 1.32 2d56A12 GLY 35 H -0.13 0.14 0.15 -0.55 8.43 8.04 2d56A12 GLY 35 HA2 -0.06 0.31 0.47 -0.51 4.01 4.22 2d56A12 GLY 35 HA3 -0.08 -0.03 0.06 -0.51 4.01 3.45 2d56A12 HIS 36 H 0.03 0.38 0.30 -0.55 8.41 8.58 2d56A12 HIS 36 HA 0.03 0.07 0.81 -0.75 4.63 4.79 2d56A12 HIS 36 HB2 0.02 0.06 0.02 -0.04 3.26 3.33 2d56A12 HIS 36 HB3 0.03 -0.02 -0.01 -0.04 3.20 3.16 2d56A12 HIS 36 HD2 0.05 -0.17 0.24 -0.04 6.97 7.05 2d56A12 HIS 36 HE1 0.02 -0.02 -0.11 -0.04 7.75 7.60 2d56A12 CYS 37 H 0.16 0.10 0.14 -0.55 8.50 8.35 2d56A12 CYS 37 HA 0.05 0.28 0.66 -0.75 4.58 4.81 2d56A12 CYS 37 HB2 0.04 0.01 0.25 -0.04 2.97 3.23 2d56A12 CYS 37 HB3 0.03 0.05 0.05 -0.04 2.97 3.06 2d56A12 GLU 38 H 0.05 0.70 0.36 -0.55 8.60 9.15 2d56A12 GLU 38 HA 0.02 0.12 0.66 -0.75 4.29 4.34 2d56A12 GLU 38 HB2 0.04 -0.01 0.09 -0.04 2.09 2.17 2d56A12 GLU 38 HB3 0.02 -0.03 0.20 -0.04 1.99 2.14 2d56A12 GLU 38 HG2 0.01 0.04 -0.02 -0.04 2.34 2.34 2d56A12 GLU 38 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 2d56A12 LYS 39 H -0.00 0.39 0.18 -0.55 8.42 8.43 2d56A12 LYS 39 HA 0.00 0.29 0.81 -0.75 4.32 4.67 2d56A12 LYS 39 HB2 -0.00 -0.12 -0.23 -0.04 1.87 1.48 2d56A12 LYS 39 HB3 0.00 -0.03 -0.40 -0.04 1.79 1.32 2d56A12 LYS 39 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 2d56A12 LYS 39 HG3 -0.01 0.07 0.11 -0.04 1.46 1.59 2d56A12 LYS 39 HD2 -0.02 0.06 -0.09 -0.04 1.69 1.61 2d56A12 LYS 39 HD3 -0.01 -0.03 -0.15 -0.04 1.68 1.44 2d56A12 LYS 39 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.86 2d56A12 LYS 39 HE3 -0.00 -0.08 -0.07 -0.04 2.99 2.79 2d56A12 ARG 40 H -0.00 0.05 0.09 -0.55 8.46 8.04 2d56A12 ARG 40 HA -0.01 0.31 0.98 -0.75 4.34 4.87 2d56A12 ARG 40 HB2 -0.00 -0.05 0.15 -0.04 1.90 1.95 2d56A12 ARG 40 HB3 -0.01 0.07 0.05 -0.04 1.80 1.87 2d56A12 ARG 40 HG2 -0.01 0.09 -0.17 -0.04 1.67 1.54 2d56A12 ARG 40 HG3 -0.00 0.01 -0.08 -0.04 1.67 1.55 2d56A12 ARG 40 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2d56A12 ARG 40 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 2d56A12 GLY 41 H -0.00 0.14 0.12 -0.55 8.43 8.14 2d56A12 GLY 41 HA2 -0.01 0.23 0.63 -0.51 4.01 4.36 2d56A12 GLY 41 HA3 -0.00 0.05 0.36 -0.51 4.01 3.91 2d56A12 GLY 42 H -0.01 -0.01 -0.74 -0.55 8.43 7.12 2d56A12 GLY 42 HA2 -0.00 0.05 0.17 -0.51 4.01 3.71 2d56A12 GLY 42 HA3 -0.00 0.24 0.76 -0.51 4.01 4.49 2d56A12 ARG 43 H -0.00 -0.20 -0.07 -0.55 8.46 7.63 2d56A12 ARG 43 HA 0.00 0.32 0.89 -0.75 4.34 4.80 2d56A12 ARG 43 HB2 0.00 -0.20 0.06 -0.04 1.90 1.72 2d56A12 ARG 43 HB3 0.00 0.06 0.12 -0.04 1.80 1.94 2d56A12 ARG 43 HG2 0.00 0.12 -0.17 -0.04 1.67 1.57 2d56A12 ARG 43 HG3 0.00 -0.03 -0.07 -0.04 1.67 1.53 2d56A12 ARG 43 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.13 2d56A12 ARG 43 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 2d56A12 PRO 44 HA 0.01 -0.03 0.23 -0.51 4.44 4.14 2d56A12 PRO 44 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 2d56A12 PRO 44 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 2d56A12 PRO 44 HG2 0.00 0.05 0.01 -0.04 2.03 2.06 2d56A12 PRO 44 HG3 0.00 0.01 -0.07 -0.04 2.03 1.94 2d56A12 PRO 44 HD2 0.00 0.13 0.11 -0.04 3.68 3.88 2d56A12 PRO 44 HD3 0.00 0.23 -0.53 -0.04 3.65 3.31 2d56A12 THR 45 H 0.01 0.28 0.20 -0.55 8.28 8.23 2d56A12 THR 45 HA 0.01 0.17 0.94 -0.75 4.39 4.76 2d56A12 THR 45 HB 0.02 0.07 0.19 -0.04 4.32 4.56 2d56A12 THR 45 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 2d56A12 CYS 46 H 0.01 0.20 0.10 -0.55 8.50 8.26 2d56A12 CYS 46 HA 0.03 0.29 0.99 -0.75 4.58 5.13 2d56A12 CYS 46 HB2 0.01 -0.00 0.13 -0.04 2.97 3.06 2d56A12 CYS 46 HB3 0.01 0.02 0.12 -0.04 2.97 3.08 2d56A12 VAL 47 H 0.05 0.42 0.18 -0.55 8.24 8.34 2d56A12 VAL 47 HA 0.03 0.08 0.61 -0.75 4.13 4.09 2d56A12 VAL 47 HB 0.05 0.04 -0.03 -0.04 2.12 2.14 2d56A12 VAL 47 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 2d56A12 VAL 47 HG23 0.11 0.02 0.10 -0.04 0.95 1.14 2d56A12 CYS 48 H 0.02 0.18 0.15 -0.55 8.50 8.31 2d56A12 CYS 48 HA -0.00 0.38 0.55 -0.75 4.58 4.75 2d56A12 CYS 48 HB2 0.01 0.00 0.13 -0.04 2.97 3.07 2d56A12 CYS 48 HB3 0.01 0.00 -0.16 -0.04 2.97 2.77 2d56A12 ASP 49 H 0.03 0.49 0.08 -0.55 8.40 8.45 2d56A12 ASP 49 HA 0.02 0.23 0.77 -0.75 4.63 4.90 2d56A12 ASP 49 HB2 0.03 0.01 0.02 -0.04 2.71 2.72 2d56A12 ASP 49 HB3 0.03 0.09 -0.14 -0.04 2.70 2.64 2d56A12 ARG 50 H 0.02 0.62 -0.33 -0.55 8.46 8.22 2d56A12 ARG 50 HA 0.03 0.18 0.38 -0.75 4.34 4.17 2d56A12 ARG 50 HB2 0.01 0.03 -0.30 -0.04 1.90 1.61 2d56A12 ARG 50 HB3 0.01 -0.13 -0.36 -0.04 1.80 1.27 2d56A12 ARG 50 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 2d56A12 ARG 50 HG3 0.02 0.03 0.03 -0.04 1.67 1.72 2d56A12 ARG 50 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 2d56A12 ARG 50 HD3 -0.01 -0.01 -0.16 -0.04 3.22 2.99 2d56A12 CYS 51 H 0.02 0.13 0.01 -0.55 8.50 8.11 2d56A12 CYS 51 HA 0.01 0.28 0.81 -0.75 4.58 4.93 2d56A12 CYS 51 HB2 0.01 0.14 0.27 -0.04 2.97 3.35 2d56A12 CYS 51 HB3 0.01 -0.01 0.29 -0.04 2.97 3.21 2d56A12 GLY 52 H 0.01 0.41 -0.55 -0.55 8.43 7.75 2d56A12 GLY 52 HA2 0.01 0.21 0.78 -0.51 4.01 4.49 2d56A12 GLY 52 HA3 0.01 -0.02 0.24 -0.51 4.01 3.73 2d56A12 ARG 53 H 0.00 0.26 -0.08 -0.55 8.46 8.09 2d56A12 ARG 53 HA 0.00 0.24 0.72 -0.75 4.34 4.54 2d56A12 ARG 53 HB2 0.00 0.07 0.04 -0.04 1.90 1.98 2d56A12 ARG 53 HB3 -0.00 0.01 0.08 -0.04 1.80 1.85 2d56A12 ARG 53 HG2 0.00 0.07 0.02 -0.04 1.67 1.72 2d56A12 ARG 53 HG3 0.00 -0.03 -0.17 -0.04 1.67 1.43 2d56A12 ARG 53 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 2d56A12 ARG 53 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18