============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 23 1.040 21.350 1.197 2.626 -99.200 -91.000 TRP6 23 1.020 19.542 2.710 2.519 -99.200 -91.000 HIS 37 0.900 6.037 -10.414 -12.889 -99.200 -91.000 HIS 39 0.900 4.289 -2.068 -16.761 -99.200 -91.000 TYR 45 0.840 -5.783 6.212 -10.813 -99.200 -91.000 HIS 62 0.900 -22.407 6.992 -0.116 -99.200 -91.000 HIS 63 0.900 -29.423 6.111 -0.828 -99.200 -91.000 HIS 64 0.900 -28.459 14.053 2.301 -99.200 -91.000 HIS 65 0.900 -30.799 5.662 4.519 -99.200 -91.000 HIS 66 0.900 -27.869 9.623 12.619 -99.200 -91.000 HIS 67 0.900 -29.652 1.840 11.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyuA9 VAL 1 H -0.02 0.00 -0.06 -0.55 8.24 7.61 2jyuA9 VAL 1 HA -0.01 0.03 0.20 -0.75 4.13 3.60 2jyuA9 VAL 1 HB -0.02 -0.07 -0.01 -0.04 2.12 1.98 2jyuA9 VAL 1 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 2jyuA9 VAL 1 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.86 2jyuA9 PRO 2 HA -0.05 -0.03 0.37 -0.51 4.44 4.22 2jyuA9 PRO 2 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 2jyuA9 PRO 2 HB3 -0.03 0.00 0.09 -0.04 2.02 2.05 2jyuA9 PRO 2 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 2jyuA9 PRO 2 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 2jyuA9 PRO 2 HD2 -0.00 0.11 0.20 -0.04 3.68 3.95 2jyuA9 PRO 2 HD3 -0.01 0.18 0.18 -0.04 3.65 3.95 2jyuA9 CYS 3 H -0.13 0.08 0.03 -0.55 8.50 7.93 2jyuA9 CYS 3 HA -0.30 0.15 0.47 -0.75 4.58 4.15 2jyuA9 CYS 3 HB2 -0.17 0.17 -0.36 -0.04 2.97 2.56 2jyuA9 CYS 3 HB3 -0.35 -0.40 0.07 -0.04 2.97 2.25 2jyuA9 ASP 4 H -0.43 0.19 -0.09 -0.55 8.40 7.52 2jyuA9 ASP 4 HA -0.24 0.18 0.49 -0.75 4.63 4.30 2jyuA9 ASP 4 HB2 -0.24 -0.11 0.19 -0.04 2.71 2.51 2jyuA9 ASP 4 HB3 -0.66 0.19 -0.18 -0.04 2.70 2.02 2jyuA9 ASN 5 H -0.17 0.18 0.11 -0.55 8.53 8.10 2jyuA9 ASN 5 HA -0.08 0.09 0.39 -0.75 4.76 4.40 2jyuA9 ASN 5 HB2 -0.05 -0.03 0.14 -0.04 2.88 2.90 2jyuA9 ASN 5 HB3 -0.04 0.05 -0.02 -0.04 2.79 2.74 2jyuA9 ASN 5 HD21 -0.05 -0.09 0.03 -0.04 7.03 6.88 2jyuA9 ASN 5 HD22 -0.02 0.03 0.02 -0.04 7.74 7.72 2jyuA9 VAL 6 H -0.26 -0.01 -0.52 -0.55 8.24 6.90 2jyuA9 VAL 6 HA -0.09 0.24 0.87 -0.75 4.13 4.40 2jyuA9 VAL 6 HB -0.09 -0.01 0.14 -0.04 2.12 2.13 2jyuA9 VAL 6 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.90 2jyuA9 VAL 6 HG23 -0.04 0.00 -0.12 -0.04 0.95 0.74 2jyuA9 SER 7 H -0.11 0.27 -0.10 -0.55 8.46 7.97 2jyuA9 SER 7 HA -0.18 0.02 0.59 -0.75 4.49 4.17 2jyuA9 SER 7 HB2 -0.08 -0.00 0.17 -0.04 3.95 4.00 2jyuA9 SER 7 HB3 -0.09 0.17 0.01 -0.04 3.93 3.98 2jyuA9 SER 8 H -0.07 0.26 0.06 -0.55 8.46 8.17 2jyuA9 SER 8 HA -0.02 0.16 0.85 -0.75 4.49 4.73 2jyuA9 SER 8 HB2 0.01 -0.00 -0.03 -0.04 3.95 3.88 2jyuA9 SER 8 HB3 -0.01 -0.00 -0.20 -0.04 3.93 3.67 2jyuA9 CYS 9 H -0.01 0.28 0.01 -0.55 8.50 8.24 2jyuA9 CYS 9 HA 0.02 0.10 0.48 -0.75 4.58 4.43 2jyuA9 CYS 9 HB2 0.01 -0.08 -0.46 -0.04 2.97 2.39 2jyuA9 CYS 9 HB3 0.01 0.08 -0.23 -0.04 2.97 2.78 2jyuA9 PRO 10 HA 0.02 0.06 0.53 -0.51 4.44 4.54 2jyuA9 PRO 10 HB2 0.03 0.19 -0.05 -0.04 2.28 2.41 2jyuA9 PRO 10 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 2jyuA9 PRO 10 HG2 0.02 0.07 -0.03 -0.04 2.03 2.05 2jyuA9 PRO 10 HG3 0.02 0.01 -0.01 -0.04 2.03 2.00 2jyuA9 PRO 10 HD2 0.02 0.12 0.03 -0.04 3.68 3.81 2jyuA9 PRO 10 HD3 0.02 0.11 0.12 -0.04 3.65 3.86 2jyuA9 SER 11 H 0.04 0.05 0.13 -0.55 8.46 8.13 2jyuA9 SER 11 HA 0.02 0.08 0.41 -0.75 4.49 4.25 2jyuA9 SER 11 HB2 0.04 0.05 0.04 -0.04 3.95 4.03 2jyuA9 SER 11 HB3 0.02 0.01 0.13 -0.04 3.93 4.06 2jyuA9 SER 12 H 0.01 0.11 0.15 -0.55 8.46 8.18 2jyuA9 SER 12 HA 0.02 -0.01 0.28 -0.75 4.49 4.02 2jyuA9 SER 12 HB2 0.06 0.17 -0.20 -0.04 3.95 3.93 2jyuA9 SER 12 HB3 0.04 -0.03 0.16 -0.04 3.93 4.06 2jyuA9 ASP 13 H 0.02 0.14 -0.28 -0.55 8.40 7.72 2jyuA9 ASP 13 HA 0.02 0.10 0.63 -0.75 4.63 4.62 2jyuA9 ASP 13 HB2 0.02 0.25 -0.26 -0.04 2.71 2.68 2jyuA9 ASP 13 HB3 0.03 -0.06 -0.09 -0.04 2.70 2.54 2jyuA9 THR 14 H 0.03 0.48 0.19 -0.55 8.28 8.44 2jyuA9 THR 14 HA 0.02 0.13 0.89 -0.75 4.39 4.68 2jyuA9 THR 14 HB 0.02 -0.02 -0.10 -0.04 4.32 4.19 2jyuA9 THR 14 HG23 0.04 0.04 -0.05 -0.04 1.22 1.21 2jyuA9 CYS 15 H 0.04 0.21 0.14 -0.55 8.50 8.34 2jyuA9 CYS 15 HA 0.10 0.14 0.97 -0.75 4.58 5.04 2jyuA9 CYS 15 HB2 0.11 0.09 0.09 -0.04 2.97 3.22 2jyuA9 CYS 15 HB3 0.02 -0.04 0.02 -0.04 2.97 2.94 2jyuA9 CYS 16 H 0.18 0.58 0.32 -0.55 8.50 9.03 2jyuA9 CYS 16 HA 0.23 0.16 0.88 -0.75 4.58 5.10 2jyuA9 CYS 16 HB2 0.05 -0.04 0.10 -0.04 2.97 3.03 2jyuA9 CYS 16 HB3 0.07 0.05 -0.18 -0.04 2.97 2.88 2jyuA9 GLN 17 H -0.05 0.12 0.15 -0.55 8.47 8.14 2jyuA9 GLN 17 HA -0.86 0.12 0.71 -0.75 4.36 3.58 2jyuA9 GLN 17 HB2 -0.53 -0.00 0.11 -0.04 2.15 1.68 2jyuA9 GLN 17 HB3 -0.37 0.01 -0.02 -0.04 2.02 1.59 2jyuA9 GLN 17 HG2 -1.92 0.02 0.06 -0.04 2.40 0.52 2jyuA9 GLN 17 HG3 -1.04 -0.01 0.00 -0.04 2.39 1.31 2jyuA9 GLN 17 HE21 -0.69 -0.02 -0.00 -0.04 6.97 6.22 2jyuA9 GLN 17 HE22 -0.30 -0.03 0.13 -0.04 7.69 7.46 2jyuA9 LEU 18 H -0.46 0.29 0.31 -0.55 8.37 7.97 2jyuA9 LEU 18 HA -0.13 0.23 0.89 -0.75 4.35 4.59 2jyuA9 LEU 18 HB2 -0.14 0.18 0.05 -0.04 1.64 1.69 2jyuA9 LEU 18 HB3 -0.08 -0.10 0.05 -0.04 1.64 1.47 2jyuA9 LEU 18 HG -0.06 0.13 -0.17 -0.04 1.64 1.50 2jyuA9 LEU 18 HD13 -0.04 0.02 -0.31 -0.04 0.93 0.56 2jyuA9 LEU 18 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.73 2jyuA9 THR 19 H -0.08 0.23 0.11 -0.55 8.28 7.99 2jyuA9 THR 19 HA -0.09 0.16 0.65 -0.75 4.39 4.35 2jyuA9 THR 19 HB -0.05 0.04 0.17 -0.04 4.32 4.44 2jyuA9 THR 19 HG23 -0.05 0.01 0.08 -0.04 1.22 1.23 2jyuA9 SER 20 H -0.10 0.08 -0.77 -0.55 8.46 7.12 2jyuA9 SER 20 HA -0.04 0.26 0.83 -0.75 4.49 4.78 2jyuA9 SER 20 HB2 -0.04 -0.02 -0.04 -0.04 3.95 3.80 2jyuA9 SER 20 HB3 -0.03 0.05 0.12 -0.04 3.93 4.03 2jyuA9 GLY 21 H -0.11 0.19 -0.04 -0.55 8.43 7.93 2jyuA9 GLY 21 HA2 -0.11 0.03 0.32 -0.51 4.01 3.75 2jyuA9 GLY 21 HA3 -0.05 0.10 0.43 -0.51 4.01 3.98 2jyuA9 GLU 22 H -0.15 -0.03 -0.21 -0.55 8.60 7.67 2jyuA9 GLU 22 HA 0.03 0.19 0.82 -0.75 4.29 4.58 2jyuA9 GLU 22 HB2 -0.02 -0.08 -0.13 -0.04 2.09 1.81 2jyuA9 GLU 22 HB3 0.04 0.08 0.04 -0.04 1.99 2.11 2jyuA9 GLU 22 HG2 0.01 0.21 -0.35 -0.04 2.34 2.17 2jyuA9 GLU 22 HG3 -0.00 0.04 -0.17 -0.04 2.34 2.17 2jyuA9 TRP 23 H 0.25 0.17 0.17 -0.55 7.97 8.02 2jyuA9 TRP 23 HA 0.00 0.17 0.98 -0.75 4.62 5.02 2jyuA9 TRP 23 HB2 0.00 -0.01 0.12 -0.04 3.23 3.30 2jyuA9 TRP 23 HB3 0.00 0.11 0.05 -0.04 3.23 3.36 2jyuA9 TRP 23 HD1 0.00 0.01 -0.05 -0.04 7.22 7.13 2jyuA9 TRP 23 HE1 0.00 -0.01 -0.08 -0.04 10.20 10.07 2jyuA9 TRP 23 HE3 0.00 0.16 -0.33 -0.04 7.59 7.38 2jyuA9 TRP 23 HZ2 0.00 -0.01 -0.07 -0.04 7.44 7.31 2jyuA9 TRP 23 HZ3 0.00 0.06 -0.20 -0.04 7.13 6.94 2jyuA9 TRP 23 HH2 0.00 0.03 -0.08 -0.04 7.19 7.10 2jyuA9 GLY 24 H 0.24 0.66 0.34 -0.55 8.43 9.12 2jyuA9 GLY 24 HA2 0.11 0.17 0.79 -0.51 4.01 4.56 2jyuA9 GLY 24 HA3 0.07 0.00 0.30 -0.51 4.01 3.87 2jyuA9 CYS 25 H 0.06 0.17 0.20 -0.55 8.50 8.38 2jyuA9 CYS 25 HA 0.07 0.20 1.10 -0.75 4.58 5.20 2jyuA9 CYS 25 HB2 0.04 -0.06 0.10 -0.04 2.97 3.02 2jyuA9 CYS 25 HB3 0.04 0.04 -0.06 -0.04 2.97 2.95 2jyuA9 CYS 26 H 0.05 0.76 0.35 -0.55 8.50 9.11 2jyuA9 CYS 26 HA 0.03 0.15 0.97 -0.75 4.58 4.97 2jyuA9 CYS 26 HB2 0.03 -0.11 -0.11 -0.04 2.97 2.74 2jyuA9 CYS 26 HB3 0.03 0.07 0.03 -0.04 2.97 3.06 2jyuA9 PRO 27 HA 0.02 0.11 0.42 -0.51 4.44 4.48 2jyuA9 PRO 27 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 2jyuA9 PRO 27 HB3 0.02 0.03 0.16 -0.04 2.02 2.19 2jyuA9 PRO 27 HG2 0.01 0.02 0.07 -0.04 2.03 2.10 2jyuA9 PRO 27 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2jyuA9 PRO 27 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 2jyuA9 PRO 27 HD3 0.02 0.17 0.24 -0.04 3.65 4.04 2jyuA9 ILE 28 H 0.02 0.10 0.14 -0.55 8.25 7.96 2jyuA9 ILE 28 HA 0.01 0.02 0.36 -0.75 4.18 3.82 2jyuA9 ILE 28 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 2jyuA9 ILE 28 HG12 0.01 0.01 0.14 -0.04 1.49 1.61 2jyuA9 ILE 28 HG13 0.01 -0.01 0.04 -0.04 1.21 1.21 2jyuA9 ILE 28 HG23 0.01 0.07 -0.12 -0.04 0.93 0.85 2jyuA9 ILE 28 HD13 0.01 -0.02 0.06 -0.04 0.88 0.89 2jyuA9 PRO 29 HA 0.02 0.19 0.50 -0.51 4.44 4.64 2jyuA9 PRO 29 HB2 0.01 -0.02 0.05 -0.04 2.28 2.29 2jyuA9 PRO 29 HB3 0.02 0.05 -0.12 -0.04 2.02 1.93 2jyuA9 PRO 29 HG2 0.01 -0.04 -0.21 -0.04 2.03 1.75 2jyuA9 PRO 29 HG3 0.02 0.02 -0.44 -0.04 2.03 1.58 2jyuA9 PRO 29 HD2 0.01 0.04 -0.05 -0.04 3.68 3.65 2jyuA9 PRO 29 HD3 0.02 0.12 -0.03 -0.04 3.65 3.71 2jyuA9 GLU 30 H 0.01 0.43 -0.63 -0.55 8.60 7.87 2jyuA9 GLU 30 HA 0.01 0.05 0.30 -0.75 4.29 3.90 2jyuA9 GLU 30 HB2 0.01 0.10 -0.59 -0.04 2.09 1.57 2jyuA9 GLU 30 HB3 0.01 -0.06 -0.29 -0.04 1.99 1.61 2jyuA9 GLU 30 HG2 0.01 -0.06 0.15 -0.04 2.34 2.39 2jyuA9 GLU 30 HG3 0.01 0.12 0.05 -0.04 2.34 2.48 2jyuA9 ALA 31 H 0.01 0.04 0.09 -0.55 8.40 7.99 2jyuA9 ALA 31 HA 0.00 0.27 0.91 -0.75 4.34 4.77 2jyuA9 ALA 31 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2jyuA9 VAL 32 H 0.00 -0.01 0.07 -0.55 8.24 7.75 2jyuA9 VAL 32 HA 0.00 0.25 0.77 -0.75 4.13 4.39 2jyuA9 VAL 32 HB 0.00 0.14 0.04 -0.04 2.12 2.26 2jyuA9 VAL 32 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.91 2jyuA9 VAL 32 HG23 -0.01 -0.11 0.14 -0.04 0.95 0.92 2jyuA9 CYS 33 H 0.01 0.37 -0.34 -0.55 8.50 7.99 2jyuA9 CYS 33 HA 0.02 0.18 0.84 -0.75 4.58 4.87 2jyuA9 CYS 33 HB2 0.01 -0.07 -0.26 -0.04 2.97 2.61 2jyuA9 CYS 33 HB3 0.01 0.08 -0.13 -0.04 2.97 2.89 2jyuA9 CYS 34 H 0.02 -0.13 0.21 -0.55 8.50 8.05 2jyuA9 CYS 34 HA 0.02 0.21 0.69 -0.75 4.58 4.74 2jyuA9 CYS 34 HB2 0.02 0.06 -0.16 -0.04 2.97 2.85 2jyuA9 CYS 34 HB3 0.02 -0.07 0.01 -0.04 2.97 2.90 2jyuA9 SER 35 H 0.02 -0.24 0.16 -0.55 8.46 7.85 2jyuA9 SER 35 HA 0.03 0.10 0.40 -0.75 4.49 4.26 2jyuA9 SER 35 HB2 0.02 -0.04 0.03 -0.04 3.95 3.92 2jyuA9 SER 35 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 2jyuA9 ASP 36 H 0.05 -0.08 0.14 -0.55 8.40 7.96 2jyuA9 ASP 36 HA 0.05 0.24 0.79 -0.75 4.63 4.96 2jyuA9 ASP 36 HB2 0.04 0.12 -0.14 -0.04 2.71 2.68 2jyuA9 ASP 36 HB3 0.06 -0.12 0.07 -0.04 2.70 2.67 2jyuA9 HIS 37 H 0.10 -0.20 0.24 -0.55 8.41 8.00 2jyuA9 HIS 37 HA 0.02 0.17 0.60 -0.75 4.63 4.68 2jyuA9 HIS 37 HB2 0.01 0.10 -0.23 -0.04 3.26 3.11 2jyuA9 HIS 37 HB3 0.02 -0.05 -0.02 -0.04 3.20 3.11 2jyuA9 HIS 37 HD2 0.02 0.06 0.06 -0.04 6.97 7.06 2jyuA9 HIS 37 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 2jyuA9 GLN 38 H 0.08 -0.15 0.19 -0.55 8.47 8.05 2jyuA9 GLN 38 HA -0.01 0.12 0.46 -0.75 4.36 4.18 2jyuA9 GLN 38 HB2 0.05 -0.08 0.14 -0.04 2.15 2.21 2jyuA9 GLN 38 HB3 0.04 0.16 0.04 -0.04 2.02 2.22 2jyuA9 GLN 38 HG2 0.02 0.06 0.06 -0.04 2.40 2.50 2jyuA9 GLN 38 HG3 0.02 0.01 0.10 -0.04 2.39 2.47 2jyuA9 GLN 38 HE21 0.11 0.03 -0.07 -0.04 6.97 7.00 2jyuA9 GLN 38 HE22 0.11 0.03 -0.02 -0.04 7.69 7.76 2jyuA9 HIS 39 H 0.09 0.09 0.16 -0.55 8.41 8.20 2jyuA9 HIS 39 HA -0.05 0.07 0.52 -0.75 4.63 4.42 2jyuA9 HIS 39 HB2 -0.03 -0.06 0.19 -0.04 3.26 3.32 2jyuA9 HIS 39 HB3 -0.03 0.07 -0.00 -0.04 3.20 3.19 2jyuA9 HIS 39 HD2 -0.03 -0.00 0.01 -0.04 6.97 6.91 2jyuA9 HIS 39 HE1 -0.05 0.00 0.01 -0.04 7.75 7.66 2jyuA9 CYS 40 H -0.10 0.13 0.19 -0.55 8.50 8.17 2jyuA9 CYS 40 HA -0.00 0.22 0.88 -0.75 4.58 4.93 2jyuA9 CYS 40 HB2 -0.00 0.00 0.13 -0.04 2.97 3.06 2jyuA9 CYS 40 HB3 0.00 -0.08 -0.02 -0.04 2.97 2.83 2jyuA9 CYS 41 H -0.02 0.12 0.12 -0.55 8.50 8.17 2jyuA9 CYS 41 HA -0.11 0.12 0.66 -0.75 4.58 4.50 2jyuA9 CYS 41 HB2 0.00 0.02 0.02 -0.04 2.97 2.97 2jyuA9 CYS 41 HB3 -0.37 -0.02 0.12 -0.04 2.97 2.67 2jyuA9 PRO 42 HA 0.01 0.05 0.34 -0.51 4.44 4.34 2jyuA9 PRO 42 HB2 0.10 0.09 0.10 -0.04 2.28 2.53 2jyuA9 PRO 42 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 2jyuA9 PRO 42 HG2 0.09 0.04 0.01 -0.04 2.03 2.13 2jyuA9 PRO 42 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 2jyuA9 PRO 42 HD2 -0.27 0.05 0.21 -0.04 3.68 3.64 2jyuA9 PRO 42 HD3 -0.10 0.15 0.19 -0.04 3.65 3.85 2jyuA9 GLN 43 H 0.05 0.07 0.16 -0.55 8.47 8.21 2jyuA9 GLN 43 HA 0.04 0.09 0.45 -0.75 4.36 4.19 2jyuA9 GLN 43 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2jyuA9 GLN 43 HB3 0.02 0.04 0.15 -0.04 2.02 2.19 2jyuA9 GLN 43 HG2 0.04 -0.05 0.14 -0.04 2.40 2.50 2jyuA9 GLN 43 HG3 0.01 0.02 0.01 -0.04 2.39 2.40 2jyuA9 GLN 43 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 2jyuA9 GLN 43 HE22 0.01 0.02 0.04 -0.04 7.69 7.72 2jyuA9 GLY 44 H 0.01 0.15 0.17 -0.55 8.43 8.22 2jyuA9 GLY 44 HA2 -0.07 -0.04 0.40 -0.51 4.01 3.78 2jyuA9 GLY 44 HA3 -0.15 0.17 0.81 -0.51 4.01 4.34 2jyuA9 TYR 45 H 0.18 0.37 -0.42 -0.55 8.29 7.86 2jyuA9 TYR 45 HA -0.01 0.04 0.51 -0.75 4.56 4.35 2jyuA9 TYR 45 HB2 -0.01 0.14 -0.05 -0.04 3.06 3.10 2jyuA9 TYR 45 HB3 -0.01 -0.08 0.01 -0.04 2.98 2.86 2jyuA9 TYR 45 HD2 -0.01 0.06 -0.21 -0.04 7.15 6.95 2jyuA9 TYR 45 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 2jyuA9 THR 46 H 0.11 0.22 0.19 -0.55 8.28 8.25 2jyuA9 THR 46 HA 0.04 0.25 0.77 -0.75 4.39 4.69 2jyuA9 THR 46 HB 0.03 -0.04 -0.05 -0.04 4.32 4.22 2jyuA9 THR 46 HG23 0.01 0.02 -0.05 -0.04 1.22 1.17 2jyuA9 CYS 47 H 0.03 0.24 0.05 -0.55 8.50 8.27 2jyuA9 CYS 47 HA 0.03 -0.02 0.79 -0.75 4.58 4.63 2jyuA9 CYS 47 HB2 0.02 0.04 -0.01 -0.04 2.97 2.98 2jyuA9 CYS 47 HB3 0.02 -0.13 -0.15 -0.04 2.97 2.67 2jyuA9 VAL 48 H 0.02 0.09 0.16 -0.55 8.24 7.96 2jyuA9 VAL 48 HA 0.01 0.14 0.35 -0.75 4.13 3.88 2jyuA9 VAL 48 HB 0.01 0.15 -0.44 -0.04 2.12 1.80 2jyuA9 VAL 48 HG13 0.01 -0.03 -0.30 -0.04 0.97 0.61 2jyuA9 VAL 48 HG23 0.01 0.01 0.10 -0.04 0.95 1.02 2jyuA9 ALA 49 H 0.01 0.11 0.09 -0.55 8.40 8.05 2jyuA9 ALA 49 HA 0.01 0.05 0.31 -0.75 4.34 3.96 2jyuA9 ALA 49 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 2jyuA9 GLU 50 H 0.01 0.11 0.15 -0.55 8.60 8.31 2jyuA9 GLU 50 HA 0.01 0.08 0.38 -0.75 4.29 4.01 2jyuA9 GLU 50 HB2 0.00 -0.03 0.14 -0.04 2.09 2.17 2jyuA9 GLU 50 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 2jyuA9 GLU 50 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 2jyuA9 GLU 50 HG3 0.00 0.05 0.13 -0.04 2.34 2.49 2jyuA9 GLY 51 H 0.01 -0.05 -0.56 -0.55 8.43 7.28 2jyuA9 GLY 51 HA2 0.01 0.22 0.86 -0.51 4.01 4.58 2jyuA9 GLY 51 HA3 0.00 -0.11 0.31 -0.51 4.01 3.71 2jyuA9 GLN 52 H 0.00 0.12 0.01 -0.55 8.47 8.05 2jyuA9 GLN 52 HA 0.02 -0.31 0.69 -0.75 4.36 4.00 2jyuA9 GLN 52 HB2 0.02 -0.05 0.11 -0.04 2.15 2.18 2jyuA9 GLN 52 HB3 0.02 0.16 0.04 -0.04 2.02 2.19 2jyuA9 GLN 52 HG2 0.01 -0.06 -0.34 -0.04 2.40 1.97 2jyuA9 GLN 52 HG3 0.01 0.03 0.10 -0.04 2.39 2.48 2jyuA9 GLN 52 HE21 0.03 -0.14 -0.08 -0.04 6.97 6.74 2jyuA9 GLN 52 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 2jyuA9 CYS 53 H 0.03 0.10 0.04 -0.55 8.50 8.11 2jyuA9 CYS 53 HA 0.07 0.28 0.55 -0.75 4.58 4.73 2jyuA9 CYS 53 HB2 -0.02 0.03 -0.35 -0.04 2.97 2.59 2jyuA9 CYS 53 HB3 -0.00 -0.05 0.11 -0.04 2.97 2.98 2jyuA9 GLN 54 H 0.11 0.41 0.18 -0.55 8.47 8.62 2jyuA9 GLN 54 HA 0.08 0.10 0.66 -0.75 4.36 4.45 2jyuA9 GLN 54 HB2 0.03 -0.07 -0.42 -0.04 2.15 1.65 2jyuA9 GLN 54 HB3 0.02 0.01 -0.15 -0.04 2.02 1.86 2jyuA9 GLN 54 HG2 0.01 -0.03 -0.08 -0.04 2.40 2.26 2jyuA9 GLN 54 HG3 0.02 0.08 0.06 -0.04 2.39 2.51 2jyuA9 GLN 54 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2jyuA9 GLN 54 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2jyuA9 LYS 55 H 0.03 0.15 0.15 -0.55 8.42 8.20 2jyuA9 LYS 55 HA -0.06 0.27 0.99 -0.75 4.32 4.76 2jyuA9 LYS 55 HB2 -0.18 -0.08 -0.01 -0.04 1.87 1.56 2jyuA9 LYS 55 HB3 -0.12 0.04 -0.02 -0.04 1.79 1.65 2jyuA9 LYS 55 HG2 -0.18 0.08 0.20 -0.04 1.46 1.52 2jyuA9 LYS 55 HG3 -0.53 -0.04 -0.22 -0.04 1.46 0.63 2jyuA9 LYS 55 HD2 -0.15 0.14 0.06 -0.04 1.69 1.70 2jyuA9 LYS 55 HD3 -0.19 0.00 0.05 -0.04 1.68 1.49 2jyuA9 LYS 55 HE2 -0.25 -0.05 -0.04 -0.04 2.99 2.62 2jyuA9 LYS 55 HE3 -0.19 -0.02 -0.01 -0.04 2.99 2.73 2jyuA9 LEU 56 H -0.08 0.24 0.20 -0.55 8.37 8.19 2jyuA9 LEU 56 HA -0.05 0.16 0.83 -0.75 4.35 4.53 2jyuA9 LEU 56 HB2 -0.05 0.17 0.04 -0.04 1.64 1.76 2jyuA9 LEU 56 HB3 -0.05 -0.04 0.11 -0.04 1.64 1.62 2jyuA9 LEU 56 HG -0.03 -0.15 -0.51 -0.04 1.64 0.91 2jyuA9 LEU 56 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 2jyuA9 LEU 56 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.73 2jyuA9 ALA 57 H -0.07 0.08 0.13 -0.55 8.40 8.00 2jyuA9 ALA 57 HA -0.05 0.27 0.84 -0.75 4.34 4.64 2jyuA9 ALA 57 HB3 -0.07 -0.03 0.13 -0.04 1.41 1.40 2jyuA9 ALA 58 H -0.04 0.15 0.13 -0.55 8.40 8.09 2jyuA9 ALA 58 HA -0.02 0.22 0.65 -0.75 4.34 4.43 2jyuA9 ALA 58 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2jyuA9 ALA 59 H -0.04 -0.08 -0.29 -0.55 8.40 7.44 2jyuA9 ALA 59 HA -0.03 -0.06 0.28 -0.75 4.34 3.78 2jyuA9 ALA 59 HB3 0.01 0.05 -0.08 -0.04 1.41 1.34 2jyuA9 LEU 60 H 0.03 0.10 -0.08 -0.55 8.37 7.89 2jyuA9 LEU 60 HA 0.03 0.22 0.82 -0.75 4.35 4.67 2jyuA9 LEU 60 HB2 0.01 0.02 0.17 -0.04 1.64 1.80 2jyuA9 LEU 60 HB3 0.01 0.09 -0.12 -0.04 1.64 1.57 2jyuA9 LEU 60 HG 0.01 0.06 0.06 -0.04 1.64 1.72 2jyuA9 LEU 60 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 2jyuA9 LEU 60 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 2jyuA9 GLU 61 H 0.12 0.11 -0.13 -0.55 8.60 8.16 2jyuA9 GLU 61 HA -0.02 -0.07 0.42 -0.75 4.29 3.86 2jyuA9 GLU 61 HB2 -0.04 0.27 -0.26 -0.04 2.09 2.02 2jyuA9 GLU 61 HB3 -0.15 -0.06 0.08 -0.04 1.99 1.81 2jyuA9 GLU 61 HG2 -0.06 -0.07 0.10 -0.04 2.34 2.27 2jyuA9 GLU 61 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 2jyuA9 HIS 62 H -0.29 -0.19 0.24 -0.55 8.41 7.62 2jyuA9 HIS 62 HA -0.04 0.23 0.57 -0.75 4.63 4.63 2jyuA9 HIS 62 HB2 0.02 0.05 0.10 -0.04 3.26 3.39 2jyuA9 HIS 62 HB3 -0.01 0.11 -0.04 -0.04 3.20 3.22 2jyuA9 HIS 62 HD2 -0.02 0.06 -0.10 -0.04 6.97 6.86 2jyuA9 HIS 62 HE1 -0.00 0.03 -0.06 -0.04 7.75 7.67 2jyuA9 HIS 63 H -0.17 -0.31 0.24 -0.55 8.41 7.63 2jyuA9 HIS 63 HA -0.01 0.30 0.88 -0.75 4.63 5.05 2jyuA9 HIS 63 HB2 -0.18 -0.05 -0.09 -0.04 3.26 2.91 2jyuA9 HIS 63 HB3 0.02 -0.01 -0.07 -0.04 3.20 3.09 2jyuA9 HIS 63 HD2 0.27 -0.02 -0.03 -0.04 6.97 7.15 2jyuA9 HIS 63 HE1 0.04 0.01 0.03 -0.04 7.75 7.78 2jyuA9 HIS 64 H -0.15 -0.16 0.07 -0.55 8.41 7.63 2jyuA9 HIS 64 HA -0.04 0.02 0.35 -0.75 4.63 4.21 2jyuA9 HIS 64 HB2 -0.15 0.13 -0.30 -0.04 3.26 2.90 2jyuA9 HIS 64 HB3 -0.12 0.03 0.18 -0.04 3.20 3.25 2jyuA9 HIS 64 HD2 -0.03 0.03 -0.17 -0.04 6.97 6.75 2jyuA9 HIS 64 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.68 2jyuA9 HIS 65 H 0.07 0.03 0.08 -0.55 8.41 8.05 2jyuA9 HIS 65 HA 0.05 0.27 0.85 -0.75 4.63 5.04 2jyuA9 HIS 65 HB2 0.01 -0.13 -0.15 -0.04 3.26 2.95 2jyuA9 HIS 65 HB3 0.01 -0.01 -0.10 -0.04 3.20 3.05 2jyuA9 HIS 65 HD2 0.03 -0.04 0.07 -0.04 6.97 6.98 2jyuA9 HIS 65 HE1 0.08 -0.01 -0.02 -0.04 7.75 7.76 2jyuA9 HIS 66 H 0.30 0.24 0.06 -0.55 8.41 8.47 2jyuA9 HIS 66 HA 0.07 0.03 0.49 -0.75 4.63 4.47 2jyuA9 HIS 66 HB2 0.06 0.15 -0.14 -0.04 3.26 3.29 2jyuA9 HIS 66 HB3 0.07 -0.01 -0.05 -0.04 3.20 3.17 2jyuA9 HIS 66 HD2 0.05 -0.03 0.07 -0.04 6.97 7.01 2jyuA9 HIS 66 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 2jyuA9 HIS 67 H -0.10 0.16 0.03 -0.55 8.41 7.96 2jyuA9 HIS 67 HA -0.12 0.18 0.44 -0.75 4.63 4.38 2jyuA9 HIS 67 HB2 -0.10 -0.02 0.08 -0.04 3.26 3.18 2jyuA9 HIS 67 HB3 -0.13 0.04 0.08 -0.04 3.20 3.14 2jyuA9 HIS 67 HD2 -0.05 0.01 0.01 -0.04 6.97 6.90 2jyuA9 HIS 67 HE1 -0.04 0.01 -0.00 -0.04 7.75 7.67