============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 26 0.840 2.457 7.676 -4.495 -99.200 -91.000 TYR 27 0.840 -1.313 0.051 -5.879 -99.200 -91.000 HIS 36 0.900 -5.028 -5.515 0.690 -99.200 -91.000 HIS 45 0.900 3.991 -3.736 5.133 -99.200 -91.000 HIS 51 0.900 -10.846 -4.051 5.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjdA1 THR 5 H -0.03 0.01 0.05 -0.55 8.28 7.77 1jjdA1 THR 5 HA -0.03 -0.09 0.20 -0.75 4.39 3.72 1jjdA1 THR 5 HB -0.03 0.03 0.01 -0.04 4.32 4.28 1jjdA1 THR 5 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.17 1jjdA1 LEU 6 H -0.04 0.06 0.08 -0.55 8.37 7.93 1jjdA1 LEU 6 HA -0.07 0.12 0.69 -0.75 4.35 4.33 1jjdA1 LEU 6 HB2 -0.04 -0.05 -0.00 -0.04 1.64 1.51 1jjdA1 LEU 6 HB3 -0.05 0.10 -0.16 -0.04 1.64 1.49 1jjdA1 LEU 6 HG -0.04 -0.08 -0.13 -0.04 1.64 1.35 1jjdA1 LEU 6 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1jjdA1 LEU 6 HD23 -0.04 0.05 -0.21 -0.04 0.89 0.65 1jjdA1 VAL 7 H -0.12 0.68 0.33 -0.55 8.24 8.58 1jjdA1 VAL 7 HA -0.09 0.11 0.86 -0.75 4.13 4.26 1jjdA1 VAL 7 HB -0.21 -0.02 0.08 -0.04 2.12 1.93 1jjdA1 VAL 7 HG13 -0.30 0.01 -0.02 -0.04 0.97 0.62 1jjdA1 VAL 7 HG23 -0.69 -0.01 -0.10 -0.04 0.95 0.10 1jjdA1 LYS 8 H -0.03 0.07 0.12 -0.55 8.42 8.02 1jjdA1 LYS 8 HA 0.01 0.15 0.58 -0.75 4.32 4.30 1jjdA1 LYS 8 HB2 0.03 -0.07 0.12 -0.04 1.87 1.91 1jjdA1 LYS 8 HB3 0.04 0.21 0.13 -0.04 1.79 2.13 1jjdA1 LYS 8 HG2 0.02 0.12 0.10 -0.04 1.46 1.66 1jjdA1 LYS 8 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 1jjdA1 LYS 8 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1jjdA1 LYS 8 HD3 0.01 -0.06 0.04 -0.04 1.68 1.62 1jjdA1 LYS 8 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 1jjdA1 LYS 8 HE3 0.01 0.10 0.05 -0.04 2.99 3.11 1jjdA1 CYS 9 H 0.05 0.26 0.21 -0.55 8.50 8.48 1jjdA1 CYS 9 HA 0.12 0.17 0.70 -0.75 4.58 4.81 1jjdA1 CYS 9 HB2 0.09 -0.02 0.00 -0.04 2.97 3.00 1jjdA1 CYS 9 HB3 0.09 0.09 0.12 -0.04 2.97 3.22 1jjdA1 ALA 10 H -0.04 0.42 0.23 -0.55 8.40 8.46 1jjdA1 ALA 10 HA -0.06 0.08 0.29 -0.75 4.34 3.89 1jjdA1 ALA 10 HB3 -0.30 -0.00 0.03 -0.04 1.41 1.10 1jjdA1 CYS 11 H 0.09 0.01 -0.52 -0.55 8.50 7.53 1jjdA1 CYS 11 HA 0.09 0.19 0.77 -0.75 4.58 4.88 1jjdA1 CYS 11 HB2 0.15 -0.15 0.08 -0.04 2.97 3.00 1jjdA1 CYS 11 HB3 0.07 -0.09 -0.07 -0.04 2.97 2.85 1jjdA1 GLU 12 H 0.02 0.18 0.12 -0.55 8.60 8.37 1jjdA1 GLU 12 HA 0.01 0.12 0.42 -0.75 4.29 4.08 1jjdA1 GLU 12 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.19 1jjdA1 GLU 12 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.92 1jjdA1 GLU 12 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1jjdA1 GLU 12 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1jjdA1 PRO 13 HA -0.05 0.14 0.30 -0.51 4.44 4.32 1jjdA1 PRO 13 HB2 -0.19 0.01 0.01 -0.04 2.28 2.08 1jjdA1 PRO 13 HB3 -0.14 0.05 0.07 -0.04 2.02 1.95 1jjdA1 PRO 13 HG2 -0.16 -0.03 -0.01 -0.04 2.03 1.79 1jjdA1 PRO 13 HG3 -0.28 0.02 0.06 -0.04 2.03 1.79 1jjdA1 PRO 13 HD2 -0.03 0.03 0.03 -0.04 3.68 3.67 1jjdA1 PRO 13 HD3 -0.06 0.14 0.11 -0.04 3.65 3.80 1jjdA1 CYS 14 H 0.01 0.35 -0.84 -0.55 8.50 7.47 1jjdA1 CYS 14 HA 0.03 -0.06 0.60 -0.75 4.58 4.39 1jjdA1 CYS 14 HB2 0.09 -0.03 0.04 -0.04 2.97 3.03 1jjdA1 CYS 14 HB3 0.08 0.16 0.14 -0.04 2.97 3.31 1jjdA1 LEU 15 H 0.04 0.04 0.18 -0.55 8.37 8.08 1jjdA1 LEU 15 HA 0.01 0.21 0.59 -0.75 4.35 4.42 1jjdA1 LEU 15 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 1jjdA1 LEU 15 HB3 0.01 0.01 0.15 -0.04 1.64 1.77 1jjdA1 LEU 15 HG 0.00 0.12 -0.10 -0.04 1.64 1.62 1jjdA1 LEU 15 HD13 0.01 -0.02 0.11 -0.04 0.93 0.98 1jjdA1 LEU 15 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 1jjdA1 CYS 16 H 0.06 -0.05 -0.39 -0.55 8.50 7.57 1jjdA1 CYS 16 HA -0.00 0.11 0.38 -0.75 4.58 4.31 1jjdA1 CYS 16 HB2 0.08 -0.06 -0.04 -0.04 2.97 2.91 1jjdA1 CYS 16 HB3 -0.03 0.05 -0.05 -0.04 2.97 2.90 1jjdA1 ASN 17 H -0.03 0.15 0.09 -0.55 8.53 8.19 1jjdA1 ASN 17 HA -0.02 0.25 0.75 -0.75 4.76 4.98 1jjdA1 ASN 17 HB2 -0.03 -0.06 0.16 -0.04 2.88 2.92 1jjdA1 ASN 17 HB3 -0.03 0.00 -0.03 -0.04 2.79 2.69 1jjdA1 ASN 17 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.90 1jjdA1 ASN 17 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.66 1jjdA1 VAL 18 H -0.02 0.48 0.05 -0.55 8.24 8.20 1jjdA1 VAL 18 HA -0.03 0.14 0.83 -0.75 4.13 4.31 1jjdA1 VAL 18 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 1jjdA1 VAL 18 HG13 0.02 -0.00 -0.26 -0.04 0.97 0.68 1jjdA1 VAL 18 HG23 0.05 0.03 -0.33 -0.04 0.95 0.66 1jjdA1 ASP 19 H -0.03 0.11 0.19 -0.55 8.40 8.13 1jjdA1 ASP 19 HA -0.12 0.28 0.92 -0.75 4.63 4.95 1jjdA1 ASP 19 HB2 -0.04 0.04 0.06 -0.04 2.71 2.72 1jjdA1 ASP 19 HB3 -0.03 -0.21 0.08 -0.04 2.70 2.49 1jjdA1 PRO 20 HA 0.07 0.09 0.46 -0.51 4.44 4.55 1jjdA1 PRO 20 HB2 0.08 0.06 0.02 -0.04 2.28 2.40 1jjdA1 PRO 20 HB3 -0.37 0.04 0.00 -0.04 2.02 1.66 1jjdA1 PRO 20 HG2 -0.04 0.06 -0.07 -0.04 2.03 1.94 1jjdA1 PRO 20 HG3 -0.13 0.09 0.03 -0.04 2.03 1.98 1jjdA1 PRO 20 HD2 -0.09 0.09 0.22 -0.04 3.68 3.87 1jjdA1 PRO 20 HD3 -0.22 0.22 0.22 -0.04 3.65 3.83 1jjdA1 SER 21 H -0.02 0.02 -0.21 -0.55 8.46 7.71 1jjdA1 SER 21 HA 0.01 0.18 0.62 -0.75 4.49 4.55 1jjdA1 SER 21 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 1jjdA1 SER 21 HB3 -0.01 -0.04 -0.00 -0.04 3.93 3.84 1jjdA1 LYS 22 H 0.00 -0.08 -0.18 -0.55 8.42 7.61 1jjdA1 LYS 22 HA 0.02 0.18 0.70 -0.75 4.32 4.46 1jjdA1 LYS 22 HB2 -0.00 -0.06 0.00 -0.04 1.87 1.77 1jjdA1 LYS 22 HB3 0.01 -0.04 0.03 -0.04 1.79 1.74 1jjdA1 LYS 22 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.38 1jjdA1 LYS 22 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 1jjdA1 LYS 22 HD2 0.01 0.06 0.05 -0.04 1.69 1.77 1jjdA1 LYS 22 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1jjdA1 LYS 22 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1jjdA1 LYS 22 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1jjdA1 ALA 23 H 0.04 0.14 0.01 -0.55 8.40 8.05 1jjdA1 ALA 23 HA 0.06 0.11 0.31 -0.75 4.34 4.06 1jjdA1 ALA 23 HB3 0.10 -0.01 -0.03 -0.04 1.41 1.43 1jjdA1 ILE 24 H 0.12 0.54 0.16 -0.55 8.25 8.52 1jjdA1 ILE 24 HA 0.07 0.17 0.58 -0.75 4.18 4.25 1jjdA1 ILE 24 HB 0.14 -0.02 0.13 -0.04 1.89 2.09 1jjdA1 ILE 24 HG12 0.04 0.03 -0.03 -0.04 1.49 1.49 1jjdA1 ILE 24 HG13 0.07 0.05 -0.01 -0.04 1.21 1.27 1jjdA1 ILE 24 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.88 1jjdA1 ILE 24 HD13 0.04 -0.02 -0.20 -0.04 0.88 0.66 1jjdA1 ASP 25 H 0.08 0.46 -0.05 -0.55 8.40 8.34 1jjdA1 ASP 25 HA 0.03 0.18 0.69 -0.75 4.63 4.77 1jjdA1 ASP 25 HB2 0.04 -0.14 -0.21 -0.04 2.71 2.37 1jjdA1 ASP 25 HB3 0.16 -0.07 -0.14 -0.04 2.70 2.60 1jjdA1 ARG 26 H 0.02 0.31 0.22 -0.55 8.46 8.45 1jjdA1 ARG 26 HA 0.04 0.16 0.61 -0.75 4.34 4.40 1jjdA1 ARG 26 HB2 0.08 -0.08 0.16 -0.04 1.90 2.02 1jjdA1 ARG 26 HB3 0.05 0.02 -0.00 -0.04 1.80 1.83 1jjdA1 ARG 26 HG2 0.07 0.01 -0.06 -0.04 1.67 1.65 1jjdA1 ARG 26 HG3 0.22 0.06 -0.02 -0.04 1.67 1.89 1jjdA1 ARG 26 HD2 0.04 0.03 -0.00 -0.04 3.22 3.25 1jjdA1 ARG 26 HD3 0.17 -0.01 0.01 -0.04 3.22 3.36 1jjdA1 ASN 27 H -0.04 0.03 0.05 -0.55 8.53 8.02 1jjdA1 ASN 27 HA -0.01 0.21 0.73 -0.75 4.76 4.94 1jjdA1 ASN 27 HB2 -0.00 0.03 -0.30 -0.04 2.88 2.57 1jjdA1 ASN 27 HB3 -0.02 -0.01 0.11 -0.04 2.79 2.84 1jjdA1 ASN 27 HD21 0.00 0.10 0.02 -0.04 7.03 7.11 1jjdA1 ASN 27 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 1jjdA1 GLY 28 H -0.05 0.21 -0.13 -0.55 8.43 7.92 1jjdA1 GLY 28 HA2 -0.04 0.04 0.28 -0.51 4.01 3.78 1jjdA1 GLY 28 HA3 -0.08 0.18 0.66 -0.51 4.01 4.26 1jjdA1 LEU 29 H -0.23 -0.12 -0.27 -0.55 8.37 7.20 1jjdA1 LEU 29 HA -0.79 0.22 0.75 -0.75 4.35 3.77 1jjdA1 LEU 29 HB2 -0.25 0.09 -0.11 -0.04 1.64 1.33 1jjdA1 LEU 29 HB3 -0.27 -0.13 0.06 -0.04 1.64 1.26 1jjdA1 LEU 29 HG -0.83 0.00 -0.26 -0.04 1.64 0.51 1jjdA1 LEU 29 HD13 -0.30 0.01 0.00 -0.04 0.93 0.61 1jjdA1 LEU 29 HD23 -0.12 0.02 -0.04 -0.04 0.89 0.71 1jjdA1 TYR 30 H -1.20 0.21 0.04 -0.55 8.29 6.79 1jjdA1 TYR 30 HA -0.09 0.09 0.38 -0.75 4.56 4.19 1jjdA1 TYR 30 HB2 -0.06 0.04 -0.13 -0.04 3.06 2.86 1jjdA1 TYR 30 HB3 -0.04 0.02 -0.20 -0.04 2.98 2.72 1jjdA1 TYR 30 HD2 -0.05 0.07 -0.16 -0.04 7.15 6.96 1jjdA1 TYR 30 HE2 -0.04 -0.00 -0.08 -0.04 6.85 6.68 1jjdA1 TYR 31 H 0.12 0.36 -0.07 -0.55 8.29 8.15 1jjdA1 TYR 31 HA 0.06 -0.01 0.83 -0.75 4.56 4.68 1jjdA1 TYR 31 HB2 0.01 0.13 0.06 -0.04 3.06 3.22 1jjdA1 TYR 31 HB3 0.01 -0.08 -0.13 -0.04 2.98 2.74 1jjdA1 TYR 31 HD2 -0.00 0.01 -0.10 -0.04 7.15 7.01 1jjdA1 TYR 31 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.74 1jjdA1 CYS 32 H 0.20 0.07 0.09 -0.55 8.50 8.31 1jjdA1 CYS 32 HA 0.13 0.10 0.49 -0.75 4.58 4.54 1jjdA1 CYS 32 HB2 0.18 0.06 0.02 -0.04 2.97 3.19 1jjdA1 CYS 32 HB3 0.14 0.02 0.04 -0.04 2.97 3.12 1jjdA1 SER 33 H 0.13 -0.05 0.07 -0.55 8.46 8.07 1jjdA1 SER 33 HA 0.07 0.29 0.77 -0.75 4.49 4.86 1jjdA1 SER 33 HB2 0.02 0.26 0.12 -0.04 3.95 4.30 1jjdA1 SER 33 HB3 -0.01 -0.17 0.12 -0.04 3.93 3.84 1jjdA1 GLU 34 H -0.01 0.23 0.14 -0.55 8.60 8.42 1jjdA1 GLU 34 HA -0.08 0.16 0.59 -0.75 4.29 4.20 1jjdA1 GLU 34 HB2 -0.04 -0.00 0.11 -0.04 2.09 2.11 1jjdA1 GLU 34 HB3 -0.08 0.03 -0.05 -0.04 1.99 1.86 1jjdA1 GLU 34 HG2 -0.05 0.04 0.06 -0.04 2.34 2.35 1jjdA1 GLU 34 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 1jjdA1 ALA 35 H -0.08 0.11 -0.17 -0.55 8.40 7.72 1jjdA1 ALA 35 HA -0.21 0.09 0.24 -0.75 4.34 3.71 1jjdA1 ALA 35 HB3 -0.12 0.04 0.09 -0.04 1.41 1.38 1jjdA1 CYS 36 H -0.11 0.04 -0.30 -0.55 8.50 7.59 1jjdA1 CYS 36 HA -0.24 0.16 0.45 -0.75 4.58 4.20 1jjdA1 CYS 36 HB2 0.21 -0.09 0.07 -0.04 2.97 3.12 1jjdA1 CYS 36 HB3 0.28 0.07 0.05 -0.04 2.97 3.32 1jjdA1 ALA 37 H -0.30 0.22 -0.36 -0.55 8.40 7.42 1jjdA1 ALA 37 HA -2.18 0.09 0.49 -0.75 4.34 1.99 1jjdA1 ALA 37 HB3 -0.38 0.01 0.08 -0.04 1.41 1.08 1jjdA1 ASP 38 H -0.28 0.54 -0.00 -0.55 8.40 8.11 1jjdA1 ASP 38 HA -0.16 0.09 0.55 -0.75 4.63 4.36 1jjdA1 ASP 38 HB2 -0.16 -0.05 0.02 -0.04 2.71 2.47 1jjdA1 ASP 38 HB3 -0.10 -0.03 -0.01 -0.04 2.70 2.52 1jjdA1 GLY 39 H -0.30 0.22 -0.38 -0.55 8.43 7.42 1jjdA1 GLY 39 HA2 -0.01 0.02 0.19 -0.51 4.01 3.70 1jjdA1 GLY 39 HA3 -0.02 0.14 0.59 -0.51 4.01 4.21 1jjdA1 HIS 40 H -0.48 0.50 0.05 -0.55 8.41 7.93 1jjdA1 HIS 40 HA -0.01 -0.03 0.18 -0.75 4.63 4.02 1jjdA1 HIS 40 HB2 0.03 -0.09 -0.39 -0.04 3.26 2.77 1jjdA1 HIS 40 HB3 0.02 0.22 -0.10 -0.04 3.20 3.30 1jjdA1 HIS 40 HD2 0.04 -0.01 -0.85 -0.04 6.97 6.11 1jjdA1 HIS 40 HE1 0.01 -0.24 -0.44 -0.04 7.75 7.04 1jjdA1 THR 41 H -0.03 -0.07 -0.37 -0.55 8.28 7.26 1jjdA1 THR 41 HA 0.02 0.13 0.20 -0.75 4.39 3.98 1jjdA1 THR 41 HB -0.01 -0.04 -0.02 -0.04 4.32 4.21 1jjdA1 THR 41 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.10 1jjdA1 GLY 42 H 0.01 0.09 0.14 -0.55 8.43 8.12 1jjdA1 GLY 42 HA2 -0.00 -0.03 0.41 -0.51 4.01 3.88 1jjdA1 GLY 42 HA3 -0.00 -0.06 0.32 -0.51 4.01 3.76 1jjdA1 GLY 43 H 0.01 0.21 0.33 -0.55 8.43 8.43 1jjdA1 GLY 43 HA2 -0.01 0.01 0.25 -0.51 4.01 3.76 1jjdA1 GLY 43 HA3 0.00 -0.10 0.34 -0.51 4.01 3.75 1jjdA1 SER 44 H -0.00 -0.01 0.11 -0.55 8.46 8.01 1jjdA1 SER 44 HA -0.05 0.14 0.15 -0.75 4.49 3.97 1jjdA1 SER 44 HB2 -0.02 -0.10 0.18 -0.04 3.95 3.97 1jjdA1 SER 44 HB3 -0.04 0.01 0.01 -0.04 3.93 3.87 1jjdA1 LYS 45 H 0.01 -0.01 0.11 -0.55 8.42 7.97 1jjdA1 LYS 45 HA -0.02 0.11 0.06 -0.75 4.32 3.72 1jjdA1 LYS 45 HB2 0.01 -0.07 -0.15 -0.04 1.87 1.61 1jjdA1 LYS 45 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 1jjdA1 LYS 45 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 1jjdA1 LYS 45 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.39 1jjdA1 LYS 45 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 1jjdA1 LYS 45 HD3 -0.02 -0.05 -0.14 -0.04 1.68 1.43 1jjdA1 LYS 45 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1jjdA1 LYS 45 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1jjdA1 GLY 46 H -0.09 0.06 0.05 -0.55 8.43 7.90 1jjdA1 GLY 46 HA2 -0.01 -0.07 0.41 -0.51 4.01 3.83 1jjdA1 GLY 46 HA3 0.00 0.03 0.11 -0.51 4.01 3.65 1jjdA1 CYS 47 H -0.04 0.18 0.11 -0.55 8.50 8.20 1jjdA1 CYS 47 HA -0.01 0.16 0.71 -0.75 4.58 4.68 1jjdA1 CYS 47 HB2 -0.03 -0.07 0.19 -0.04 2.97 3.02 1jjdA1 CYS 47 HB3 0.14 0.06 -0.06 -0.04 2.97 3.07 1jjdA1 GLY 48 H -0.09 0.20 -0.16 -0.55 8.43 7.83 1jjdA1 GLY 48 HA2 -0.07 0.04 0.33 -0.51 4.01 3.81 1jjdA1 GLY 48 HA3 -0.12 0.07 0.38 -0.51 4.01 3.84 1jjdA1 HIS 49 H -0.66 -0.02 -0.56 -0.55 8.41 6.62 1jjdA1 HIS 49 HA 0.02 0.22 0.70 -0.75 4.63 4.81 1jjdA1 HIS 49 HB2 0.02 -0.04 0.13 -0.04 3.26 3.33 1jjdA1 HIS 49 HB3 0.02 0.09 0.04 -0.04 3.20 3.31 1jjdA1 HIS 49 HD2 0.03 0.02 -0.14 -0.04 6.97 6.83 1jjdA1 HIS 49 HE1 0.04 -0.06 -0.07 -0.04 7.75 7.62 1jjdA1 THR 50 H 0.13 0.15 0.09 -0.55 8.28 8.10 1jjdA1 THR 50 HA 0.04 0.06 -0.05 -0.75 4.39 3.69 1jjdA1 THR 50 HB 0.04 0.03 0.06 -0.04 4.32 4.41 1jjdA1 THR 50 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 1jjdA1 GLY 51 H 0.03 0.15 0.11 -0.55 8.43 8.17 1jjdA1 GLY 51 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1jjdA1 GLY 51 HA3 0.03 0.07 0.16 -0.51 4.01 3.75 1jjdA1 CYS 52 H 0.04 0.13 -0.43 -0.55 8.50 7.70 1jjdA1 CYS 52 HA 0.03 0.20 0.80 -0.75 4.58 4.86 1jjdA1 CYS 52 HB2 0.11 0.10 0.03 -0.04 2.97 3.17 1jjdA1 CYS 52 HB3 0.06 -0.16 0.15 -0.04 2.97 2.98 1jjdA1 ASN 53 H 0.00 0.30 0.07 -0.55 8.53 8.36 1jjdA1 ASN 53 HA 0.01 0.04 0.65 -0.75 4.76 4.71 1jjdA1 ASN 53 HB2 0.02 0.02 0.01 -0.04 2.88 2.89 1jjdA1 ASN 53 HB3 0.03 0.05 0.16 -0.04 2.79 2.99 1jjdA1 ASN 53 HD21 0.03 0.02 0.00 -0.04 7.03 7.04 1jjdA1 ASN 53 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 1jjdA1 CYS 54 H -0.05 0.11 -0.44 -0.55 8.50 7.57 1jjdA1 CYS 54 HA -0.22 0.10 0.40 -0.75 4.58 4.11 1jjdA1 CYS 54 HB2 -0.05 0.16 -0.14 -0.04 2.97 2.91 1jjdA1 CYS 54 HB3 -0.03 -0.03 -0.34 -0.04 2.97 2.53 1jjdA1 HIS 55 H -0.42 0.05 0.12 -0.55 8.41 7.61 1jjdA1 HIS 55 HA -0.29 0.31 0.63 -0.75 4.63 4.53 1jjdA1 HIS 55 HB2 -0.03 -0.06 0.01 -0.04 3.26 3.15 1jjdA1 HIS 55 HB3 -0.04 0.08 0.12 -0.04 3.20 3.32 1jjdA1 HIS 55 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.91 1jjdA1 HIS 55 HE1 -0.04 -0.01 0.03 -0.04 7.75 7.68 1jjdA1 GLY 56 H 0.16 0.26 -0.05 -0.55 8.43 8.25 1jjdA1 GLY 56 HA2 0.19 0.11 0.54 -0.51 4.01 4.34 1jjdA1 GLY 56 HA3 0.20 0.20 0.06 -0.51 4.01 3.96