============================================================================= 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 -1.642 3.942 -12.656 -99.200 -91.000 PHE 29 1.000 -4.798 -9.850 5.246 -99.200 -91.000 HIS 36 0.900 0.653 4.291 -2.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d56A14 ALA 1 HA 0.05 -0.05 0.16 -0.75 4.34 3.74 2d56A14 ALA 1 HB3 0.06 -0.04 0.08 -0.04 1.41 1.47 2d56A14 VAL 2 H 0.05 0.15 0.08 -0.55 8.24 7.97 2d56A14 VAL 2 HA 0.07 -0.02 0.34 -0.75 4.13 3.77 2d56A14 VAL 2 HB 0.03 -0.02 0.02 -0.04 2.12 2.11 2d56A14 VAL 2 HG13 0.01 0.03 -0.24 -0.04 0.97 0.73 2d56A14 VAL 2 HG23 0.08 -0.01 0.04 -0.04 0.95 1.03 2d56A14 ASP 3 H 0.11 0.02 -0.10 -0.55 8.40 7.88 2d56A14 ASP 3 HA 0.04 -0.03 0.26 -0.75 4.63 4.14 2d56A14 ASP 3 HB2 0.06 -0.08 -0.35 -0.04 2.71 2.30 2d56A14 ASP 3 HB3 0.01 0.13 0.40 -0.04 2.70 3.20 2d56A14 PHE 4 H 0.18 -0.08 -0.09 -0.55 8.34 7.80 2d56A14 PHE 4 HA 0.03 0.16 0.69 -0.75 4.62 4.74 2d56A14 PHE 4 HB2 0.02 0.15 -0.04 -0.04 3.15 3.24 2d56A14 PHE 4 HB3 0.04 -0.10 -0.06 -0.04 3.06 2.91 2d56A14 PHE 4 HD2 0.02 0.02 -0.38 -0.04 7.28 6.89 2d56A14 PHE 4 HE2 0.01 -0.04 0.02 -0.04 7.38 7.33 2d56A14 PHE 4 HZ 0.00 -0.08 0.02 -0.04 7.32 7.22 2d56A14 SER 5 H 0.17 0.10 0.14 -0.55 8.46 8.33 2d56A14 SER 5 HA -0.01 0.21 0.75 -0.75 4.49 4.69 2d56A14 SER 5 HB2 0.29 0.13 -0.12 -0.04 3.95 4.20 2d56A14 SER 5 HB3 0.13 0.03 -0.06 -0.04 3.93 3.99 2d56A14 SER 6 H -0.09 0.10 0.12 -0.55 8.46 8.04 2d56A14 SER 6 HA -0.03 0.16 0.58 -0.75 4.49 4.45 2d56A14 SER 6 HB2 -0.08 0.02 0.22 -0.04 3.95 4.07 2d56A14 SER 6 HB3 -0.02 -0.06 0.18 -0.04 3.93 3.98 2d56A14 CYS 7 H 0.01 0.41 0.24 -0.55 8.50 8.61 2d56A14 CYS 7 HA 0.02 -0.00 0.36 -0.75 4.58 4.20 2d56A14 CYS 7 HB2 0.03 0.17 -0.33 -0.04 2.97 2.80 2d56A14 CYS 7 HB3 0.02 -0.09 0.23 -0.04 2.97 3.09 2d56A14 ALA 8 H 0.00 0.11 -0.10 -0.55 8.40 7.87 2d56A14 ALA 8 HA 0.00 0.25 0.64 -0.75 4.34 4.48 2d56A14 ALA 8 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2d56A14 ARG 9 H 0.01 0.08 -0.66 -0.55 8.46 7.34 2d56A14 ARG 9 HA 0.00 0.28 0.79 -0.75 4.34 4.65 2d56A14 ARG 9 HB2 0.01 -0.07 -0.17 -0.04 1.90 1.63 2d56A14 ARG 9 HB3 0.01 -0.13 -0.09 -0.04 1.80 1.54 2d56A14 ARG 9 HG2 0.00 0.11 -0.07 -0.04 1.67 1.67 2d56A14 ARG 9 HG3 0.01 0.01 -0.14 -0.04 1.67 1.51 2d56A14 ARG 9 HD2 0.01 -0.07 -0.12 -0.04 3.22 2.99 2d56A14 ARG 9 HD3 0.00 -0.08 -0.23 -0.04 3.22 2.88 2d56A14 MET 10 H 0.01 0.02 0.03 -0.55 8.47 7.98 2d56A14 MET 10 HA 0.00 0.02 0.34 -0.75 4.52 4.13 2d56A14 MET 10 HB2 0.00 0.21 -0.32 -0.04 2.15 2.00 2d56A14 MET 10 HB3 0.00 0.01 0.24 -0.04 2.03 2.24 2d56A14 MET 10 HG2 0.00 0.01 0.03 -0.04 2.63 2.63 2d56A14 MET 10 HG3 0.00 -0.00 0.03 -0.04 2.56 2.55 2d56A14 MET 10 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 2d56A14 ASP 11 H 0.00 -0.05 -0.11 -0.55 8.40 7.69 2d56A14 ASP 11 HA 0.00 0.19 0.50 -0.75 4.63 4.57 2d56A14 ASP 11 HB2 0.00 0.14 -0.43 -0.04 2.71 2.38 2d56A14 ASP 11 HB3 0.00 -0.06 0.04 -0.04 2.70 2.64 2d56A14 VAL 12 H 0.00 0.15 0.02 -0.55 8.24 7.86 2d56A14 VAL 12 HA 0.00 0.27 0.98 -0.75 4.13 4.63 2d56A14 VAL 12 HB 0.00 -0.24 0.02 -0.04 2.12 1.86 2d56A14 VAL 12 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 2d56A14 VAL 12 HG23 0.00 -0.00 0.10 -0.04 0.95 1.01 2d56A14 PRO 13 HA -0.00 0.15 0.41 -0.51 4.44 4.49 2d56A14 PRO 13 HB2 -0.00 0.07 -0.02 -0.04 2.28 2.29 2d56A14 PRO 13 HB3 -0.00 0.10 0.08 -0.04 2.02 2.15 2d56A14 PRO 13 HG2 -0.00 -0.16 0.13 -0.04 2.03 1.95 2d56A14 PRO 13 HG3 -0.00 0.14 0.08 -0.04 2.03 2.20 2d56A14 PRO 13 HD2 0.00 0.02 0.28 -0.04 3.68 3.93 2d56A14 PRO 13 HD3 0.00 0.30 0.09 -0.04 3.65 4.00 2d56A14 GLY 14 H -0.00 0.01 0.03 -0.55 8.43 7.92 2d56A14 GLY 14 HA2 -0.01 0.12 0.33 -0.51 4.01 3.95 2d56A14 GLY 14 HA3 -0.01 0.17 0.40 -0.51 4.01 4.06 2d56A14 LEU 15 H -0.00 0.09 0.12 -0.55 8.37 8.03 2d56A14 LEU 15 HA -0.00 0.26 0.93 -0.75 4.35 4.78 2d56A14 LEU 15 HB2 0.00 0.02 0.11 -0.04 1.64 1.74 2d56A14 LEU 15 HB3 0.00 0.11 0.06 -0.04 1.64 1.76 2d56A14 LEU 15 HG 0.00 -0.14 0.09 -0.04 1.64 1.55 2d56A14 LEU 15 HD13 0.00 0.03 -0.09 -0.04 0.93 0.84 2d56A14 LEU 15 HD23 0.00 0.02 0.08 -0.04 0.89 0.95 2d56A14 SER 16 H 0.00 0.09 0.01 -0.55 8.46 8.01 2d56A14 SER 16 HA 0.01 0.08 0.33 -0.75 4.49 4.15 2d56A14 SER 16 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 2d56A14 SER 16 HB3 0.01 0.11 -0.04 -0.04 3.93 3.97 2d56A14 LYS 17 H -0.01 0.03 -0.71 -0.55 8.42 7.19 2d56A14 LYS 17 HA -0.01 0.20 0.50 -0.75 4.32 4.26 2d56A14 LYS 17 HB2 -0.01 -0.00 -0.02 -0.04 1.87 1.79 2d56A14 LYS 17 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.75 2d56A14 LYS 17 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 2d56A14 LYS 17 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.40 2d56A14 LYS 17 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 2d56A14 LYS 17 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2d56A14 LYS 17 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2d56A14 LYS 17 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 2d56A14 VAL 18 H -0.01 0.13 -0.04 -0.55 8.24 7.77 2d56A14 VAL 18 HA -0.01 0.16 0.60 -0.75 4.13 4.13 2d56A14 VAL 18 HB -0.00 0.02 0.12 -0.04 2.12 2.22 2d56A14 VAL 18 HG13 -0.00 0.02 0.01 -0.04 0.97 0.96 2d56A14 VAL 18 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 2d56A14 ALA 19 H -0.00 0.81 0.11 -0.55 8.40 8.77 2d56A14 ALA 19 HA -0.00 0.09 0.44 -0.75 4.34 4.11 2d56A14 ALA 19 HB3 0.00 0.01 0.00 -0.04 1.41 1.38 2d56A14 GLN 20 H -0.01 0.19 -0.63 -0.55 8.47 7.47 2d56A14 GLN 20 HA -0.02 0.08 0.61 -0.75 4.36 4.28 2d56A14 GLN 20 HB2 0.00 -0.07 0.08 -0.04 2.15 2.13 2d56A14 GLN 20 HB3 -0.02 0.19 0.10 -0.04 2.02 2.25 2d56A14 GLN 20 HG2 -0.09 -0.02 0.01 -0.04 2.40 2.27 2d56A14 GLN 20 HG3 -0.03 -0.15 -0.06 -0.04 2.39 2.12 2d56A14 GLN 20 HE21 -0.11 -0.02 -0.04 -0.04 6.97 6.76 2d56A14 GLN 20 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 2d56A14 GLY 21 H -0.02 0.09 -0.47 -0.55 8.43 7.48 2d56A14 GLY 21 HA2 -0.04 0.10 0.52 -0.51 4.01 4.07 2d56A14 GLY 21 HA3 -0.03 0.12 0.38 -0.51 4.01 3.98 2d56A14 LEU 22 H -0.02 0.36 -0.24 -0.55 8.37 7.93 2d56A14 LEU 22 HA -0.02 0.11 0.63 -0.75 4.35 4.32 2d56A14 LEU 22 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 2d56A14 LEU 22 HB3 -0.00 0.04 0.08 -0.04 1.64 1.72 2d56A14 LEU 22 HG -0.01 -0.04 0.12 -0.04 1.64 1.67 2d56A14 LEU 22 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2d56A14 LEU 22 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2d56A14 CYS 23 H -0.02 0.29 -0.22 -0.55 8.50 8.00 2d56A14 CYS 23 HA -0.01 0.06 0.36 -0.75 4.58 4.25 2d56A14 CYS 23 HB2 -0.01 0.22 0.24 -0.04 2.97 3.38 2d56A14 CYS 23 HB3 -0.01 -0.04 -0.09 -0.04 2.97 2.79 2d56A14 ILE 24 H -0.05 0.34 -0.46 -0.55 8.25 7.53 2d56A14 ILE 24 HA -0.07 -0.10 0.57 -0.75 4.18 3.82 2d56A14 ILE 24 HB -0.11 0.15 0.18 -0.04 1.89 2.08 2d56A14 ILE 24 HG12 -0.10 -0.26 0.18 -0.04 1.49 1.26 2d56A14 ILE 24 HG13 -0.11 0.06 0.05 -0.04 1.21 1.17 2d56A14 ILE 24 HG23 -0.08 -0.04 0.07 -0.04 0.93 0.84 2d56A14 ILE 24 HD13 -0.09 0.01 -0.21 -0.04 0.88 0.55 2d56A14 SER 25 H -0.10 0.34 -0.19 -0.55 8.46 7.97 2d56A14 SER 25 HA -0.25 0.05 0.44 -0.75 4.49 3.98 2d56A14 SER 25 HB2 -0.12 0.32 0.28 -0.04 3.95 4.39 2d56A14 SER 25 HB3 -0.17 -0.02 0.11 -0.04 3.93 3.81 2d56A14 SER 26 H -0.08 0.65 -0.04 -0.55 8.46 8.43 2d56A14 SER 26 HA 0.16 0.01 0.39 -0.75 4.49 4.30 2d56A14 SER 26 HB2 0.10 -0.04 0.02 -0.04 3.95 3.99 2d56A14 SER 26 HB3 0.06 -0.01 0.12 -0.04 3.93 4.06 2d56A14 CYS 27 H -0.04 0.35 -0.43 -0.55 8.50 7.83 2d56A14 CYS 27 HA 0.03 0.04 0.51 -0.75 4.58 4.41 2d56A14 CYS 27 HB2 -0.02 0.17 0.05 -0.04 2.97 3.12 2d56A14 CYS 27 HB3 -0.00 -0.14 -0.06 -0.04 2.97 2.73 2d56A14 LYS 28 H -0.15 0.28 -0.57 -0.55 8.42 7.43 2d56A14 LYS 28 HA -0.05 0.02 0.72 -0.75 4.32 4.25 2d56A14 LYS 28 HB2 -0.19 0.18 0.33 -0.04 1.87 2.14 2d56A14 LYS 28 HB3 -0.20 -0.05 0.02 -0.04 1.79 1.51 2d56A14 LYS 28 HG2 -0.08 0.04 0.04 -0.04 1.46 1.43 2d56A14 LYS 28 HG3 -0.10 -0.06 -0.00 -0.04 1.46 1.26 2d56A14 LYS 28 HD2 -0.05 -0.02 0.11 -0.04 1.69 1.68 2d56A14 LYS 28 HD3 -0.04 -0.08 0.04 -0.04 1.68 1.57 2d56A14 LYS 28 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.90 2d56A14 LYS 28 HE3 -0.05 0.00 0.00 -0.04 2.99 2.90 2d56A14 PHE 29 H -0.15 0.42 -0.12 -0.55 8.34 7.94 2d56A14 PHE 29 HA -0.00 0.02 0.35 -0.75 4.62 4.23 2d56A14 PHE 29 HB2 -0.00 0.19 0.12 -0.04 3.15 3.42 2d56A14 PHE 29 HB3 -0.00 -0.04 0.02 -0.04 3.06 3.00 2d56A14 PHE 29 HD2 -0.00 0.06 0.10 -0.04 7.28 7.40 2d56A14 PHE 29 HE2 -0.00 -0.04 -0.02 -0.04 7.38 7.28 2d56A14 PHE 29 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.21 2d56A14 GLN 30 H 0.10 0.14 -0.76 -0.55 8.47 7.40 2d56A14 GLN 30 HA 0.07 0.14 0.57 -0.75 4.36 4.38 2d56A14 GLN 30 HB2 0.04 -0.00 0.01 -0.04 2.15 2.16 2d56A14 GLN 30 HB3 0.06 0.00 -0.03 -0.04 2.02 2.01 2d56A14 GLN 30 HG2 0.03 0.30 -0.05 -0.04 2.40 2.64 2d56A14 GLN 30 HG3 0.02 -0.14 -0.38 -0.04 2.39 1.85 2d56A14 GLN 30 HE21 0.02 0.40 0.05 -0.04 6.97 7.40 2d56A14 GLN 30 HE22 0.02 -0.03 -0.07 -0.04 7.69 7.57 2d56A14 ASN 31 H 0.03 0.49 -0.20 -0.55 8.53 8.29 2d56A14 ASN 31 HA 0.00 0.03 0.35 -0.75 4.76 4.39 2d56A14 ASN 31 HB2 0.03 0.03 -0.41 -0.04 2.88 2.49 2d56A14 ASN 31 HB3 0.02 0.03 0.27 -0.04 2.79 3.07 2d56A14 ASN 31 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 2d56A14 ASN 31 HD22 0.01 -0.06 0.02 -0.04 7.74 7.67 2d56A14 CYS 32 H 0.01 0.09 -0.19 -0.55 8.50 7.85 2d56A14 CYS 32 HA 0.01 0.26 -0.04 -0.75 4.58 4.05 2d56A14 CYS 32 HB2 0.02 0.07 -0.28 -0.04 2.97 2.74 2d56A14 CYS 32 HB3 0.01 -0.09 0.14 -0.04 2.97 2.99 2d56A14 GLY 33 H -0.00 0.20 -0.05 -0.55 8.43 8.04 2d56A14 GLY 33 HA2 0.01 -0.22 0.36 -0.51 4.01 3.65 2d56A14 GLY 33 HA3 0.01 0.18 0.11 -0.51 4.01 3.80 2d56A14 THR 34 H 0.01 0.06 -0.48 -0.55 8.28 7.33 2d56A14 THR 34 HA -0.04 0.19 0.82 -0.75 4.39 4.61 2d56A14 THR 34 HB -0.01 -0.02 -0.04 -0.04 4.32 4.22 2d56A14 THR 34 HG23 0.07 -0.04 0.08 -0.04 1.22 1.29 2d56A14 GLY 35 H -0.08 0.11 0.17 -0.55 8.43 8.09 2d56A14 GLY 35 HA2 -0.01 0.37 0.56 -0.51 4.01 4.43 2d56A14 GLY 35 HA3 -0.05 -0.08 -0.00 -0.51 4.01 3.36 2d56A14 HIS 36 H 0.06 0.41 0.30 -0.55 8.41 8.64 2d56A14 HIS 36 HA 0.01 0.08 0.66 -0.75 4.63 4.63 2d56A14 HIS 36 HB2 0.00 0.13 -0.19 -0.04 3.26 3.16 2d56A14 HIS 36 HB3 0.01 -0.09 -0.11 -0.04 3.20 2.97 2d56A14 HIS 36 HD2 0.00 0.02 -0.13 -0.04 6.97 6.83 2d56A14 HIS 36 HE1 0.04 0.18 0.14 -0.04 7.75 8.06 2d56A14 CYS 37 H 0.20 0.14 0.16 -0.55 8.50 8.45 2d56A14 CYS 37 HA 0.05 0.31 0.77 -0.75 4.58 4.96 2d56A14 CYS 37 HB2 0.04 -0.02 0.11 -0.04 2.97 3.05 2d56A14 CYS 37 HB3 0.05 0.05 0.12 -0.04 2.97 3.15 2d56A14 GLU 38 H 0.04 0.64 0.46 -0.55 8.60 9.19 2d56A14 GLU 38 HA 0.00 0.08 0.96 -0.75 4.29 4.59 2d56A14 GLU 38 HB2 0.03 0.02 0.00 -0.04 2.09 2.10 2d56A14 GLU 38 HB3 0.01 0.01 -0.07 -0.04 1.99 1.90 2d56A14 GLU 38 HG2 0.00 0.03 -0.04 -0.04 2.34 2.30 2d56A14 GLU 38 HG3 -0.00 0.01 0.09 -0.04 2.34 2.39 2d56A14 LYS 39 H 0.00 0.22 0.18 -0.55 8.42 8.26 2d56A14 LYS 39 HA 0.01 0.37 0.85 -0.75 4.32 4.79 2d56A14 LYS 39 HB2 0.00 -0.05 -0.20 -0.04 1.87 1.58 2d56A14 LYS 39 HB3 0.01 -0.06 -0.34 -0.04 1.79 1.36 2d56A14 LYS 39 HG2 0.00 -0.05 -0.20 -0.04 1.46 1.17 2d56A14 LYS 39 HG3 -0.00 -0.08 0.08 -0.04 1.46 1.42 2d56A14 LYS 39 HD2 0.00 0.04 -0.47 -0.04 1.69 1.22 2d56A14 LYS 39 HD3 0.00 0.12 -0.11 -0.04 1.68 1.64 2d56A14 LYS 39 HE2 -0.00 0.07 -0.01 -0.04 2.99 3.01 2d56A14 LYS 39 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.88 2d56A14 ARG 40 H 0.00 0.20 0.06 -0.55 8.46 8.18 2d56A14 ARG 40 HA 0.00 0.27 0.97 -0.75 4.34 4.82 2d56A14 ARG 40 HB2 0.00 -0.06 0.15 -0.04 1.90 1.95 2d56A14 ARG 40 HB3 0.00 0.06 0.05 -0.04 1.80 1.87 2d56A14 ARG 40 HG2 0.00 0.05 -0.06 -0.04 1.67 1.63 2d56A14 ARG 40 HG3 0.00 -0.06 -0.51 -0.04 1.67 1.06 2d56A14 ARG 40 HD2 0.01 0.00 -0.12 -0.04 3.22 3.06 2d56A14 ARG 40 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 2d56A14 GLY 41 H 0.00 0.18 0.10 -0.55 8.43 8.17 2d56A14 GLY 41 HA2 0.00 0.21 0.65 -0.51 4.01 4.37 2d56A14 GLY 41 HA3 0.00 0.06 0.39 -0.51 4.01 3.96 2d56A14 GLY 42 H 0.00 0.33 -0.67 -0.55 8.43 7.55 2d56A14 GLY 42 HA2 0.00 0.05 0.20 -0.51 4.01 3.75 2d56A14 GLY 42 HA3 0.00 0.12 0.41 -0.51 4.01 4.03 2d56A14 ARG 43 H 0.00 -0.12 -0.30 -0.55 8.46 7.48 2d56A14 ARG 43 HA 0.00 0.25 0.83 -0.75 4.34 4.67 2d56A14 ARG 43 HB2 0.00 0.09 -0.27 -0.04 1.90 1.69 2d56A14 ARG 43 HB3 0.01 -0.09 -0.00 -0.04 1.80 1.67 2d56A14 ARG 43 HG2 0.00 0.03 0.09 -0.04 1.67 1.75 2d56A14 ARG 43 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.59 2d56A14 ARG 43 HD2 0.01 -0.08 -0.03 -0.04 3.22 3.07 2d56A14 ARG 43 HD3 0.01 0.19 -0.23 -0.04 3.22 3.15 2d56A14 PRO 44 HA 0.01 0.01 0.31 -0.51 4.44 4.26 2d56A14 PRO 44 HB2 0.01 0.04 -0.06 -0.04 2.28 2.23 2d56A14 PRO 44 HB3 0.01 -0.05 0.02 -0.04 2.02 1.96 2d56A14 PRO 44 HG2 0.01 0.06 0.02 -0.04 2.03 2.07 2d56A14 PRO 44 HG3 0.01 -0.01 -0.03 -0.04 2.03 1.96 2d56A14 PRO 44 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 2d56A14 PRO 44 HD3 0.01 0.22 0.09 -0.04 3.65 3.92 2d56A14 THR 45 H 0.02 0.19 0.30 -0.55 8.28 8.25 2d56A14 THR 45 HA 0.01 0.08 0.60 -0.75 4.39 4.33 2d56A14 THR 45 HB 0.01 0.02 -0.02 -0.04 4.32 4.30 2d56A14 THR 45 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2d56A14 CYS 46 H 0.02 0.20 0.10 -0.55 8.50 8.27 2d56A14 CYS 46 HA 0.03 0.24 1.01 -0.75 4.58 5.10 2d56A14 CYS 46 HB2 0.01 -0.02 0.13 -0.04 2.97 3.05 2d56A14 CYS 46 HB3 0.01 0.05 0.12 -0.04 2.97 3.11 2d56A14 VAL 47 H 0.04 0.41 0.23 -0.55 8.24 8.37 2d56A14 VAL 47 HA 0.02 0.08 0.59 -0.75 4.13 4.07 2d56A14 VAL 47 HB 0.03 0.04 -0.01 -0.04 2.12 2.14 2d56A14 VAL 47 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.90 2d56A14 VAL 47 HG23 0.07 0.04 0.07 -0.04 0.95 1.09 2d56A14 CYS 48 H 0.02 0.17 0.13 -0.55 8.50 8.27 2d56A14 CYS 48 HA 0.02 0.41 0.64 -0.75 4.58 4.90 2d56A14 CYS 48 HB2 0.02 -0.01 0.12 -0.04 2.97 3.05 2d56A14 CYS 48 HB3 0.01 0.00 -0.13 -0.04 2.97 2.81 2d56A14 ASP 49 H 0.02 0.47 0.11 -0.55 8.40 8.46 2d56A14 ASP 49 HA 0.01 0.24 0.76 -0.75 4.63 4.89 2d56A14 ASP 49 HB2 0.02 0.02 0.02 -0.04 2.71 2.72 2d56A14 ASP 49 HB3 0.02 0.11 -0.05 -0.04 2.70 2.74 2d56A14 ARG 50 H 0.01 0.59 -0.39 -0.55 8.46 8.12 2d56A14 ARG 50 HA 0.01 0.22 0.40 -0.75 4.34 4.22 2d56A14 ARG 50 HB2 0.00 -0.03 -0.36 -0.04 1.90 1.47 2d56A14 ARG 50 HB3 -0.00 -0.12 -0.24 -0.04 1.80 1.40 2d56A14 ARG 50 HG2 0.00 -0.00 0.09 -0.04 1.67 1.71 2d56A14 ARG 50 HG3 0.01 0.07 0.04 -0.04 1.67 1.75 2d56A14 ARG 50 HD2 -0.02 -0.01 -0.11 -0.04 3.22 3.04 2d56A14 ARG 50 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.07 2d56A14 CYS 51 H 0.01 0.13 0.00 -0.55 8.50 8.09 2d56A14 CYS 51 HA 0.01 0.22 0.83 -0.75 4.58 4.88 2d56A14 CYS 51 HB2 0.01 0.09 0.24 -0.04 2.97 3.27 2d56A14 CYS 51 HB3 0.01 -0.02 0.27 -0.04 2.97 3.19 2d56A14 GLY 52 H 0.00 0.35 -0.01 -0.55 8.43 8.23 2d56A14 GLY 52 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 2d56A14 GLY 52 HA3 0.00 0.08 0.45 -0.51 4.01 4.04 2d56A14 ARG 53 H 0.00 0.12 0.05 -0.55 8.46 8.08 2d56A14 ARG 53 HA -0.00 0.03 0.18 -0.75 4.34 3.79 2d56A14 ARG 53 HB2 0.00 0.26 -0.33 -0.04 1.90 1.79 2d56A14 ARG 53 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 2d56A14 ARG 53 HG2 0.00 -0.03 -0.00 -0.04 1.67 1.60 2d56A14 ARG 53 HG3 0.00 0.01 -0.12 -0.04 1.67 1.52 2d56A14 ARG 53 HD2 0.00 0.03 -0.08 -0.04 3.22 3.13 2d56A14 ARG 53 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12