============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 13 0.900 17.573 1.780 -2.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gjxA8 ALA 1 HA 0.00 -0.09 0.20 -0.75 4.34 3.69 1gjxA8 ALA 1 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 1gjxA8 LEU 2 H 0.00 -0.04 0.11 -0.55 8.37 7.89 1gjxA8 LEU 2 HA 0.00 0.31 0.73 -0.75 4.35 4.63 1gjxA8 LEU 2 HB2 0.00 -0.05 -0.06 -0.04 1.64 1.49 1gjxA8 LEU 2 HB3 0.00 0.03 -0.07 -0.04 1.64 1.55 1gjxA8 LEU 2 HG 0.00 -0.04 0.06 -0.04 1.64 1.62 1gjxA8 LEU 2 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1gjxA8 LEU 2 HD23 0.00 0.04 -0.04 -0.04 0.89 0.85 1gjxA8 VAL 3 H 0.00 0.76 0.33 -0.55 8.24 8.78 1gjxA8 VAL 3 HA 0.00 0.25 0.87 -0.75 4.13 4.50 1gjxA8 VAL 3 HB 0.00 -0.14 -0.01 -0.04 2.12 1.93 1gjxA8 VAL 3 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.74 1gjxA8 VAL 3 HG23 0.00 0.07 -0.14 -0.04 0.95 0.84 1gjxA8 GLU 4 H 0.00 0.22 0.04 -0.55 8.60 8.31 1gjxA8 GLU 4 HA 0.00 0.19 1.02 -0.75 4.29 4.75 1gjxA8 GLU 4 HB2 0.00 -0.01 0.14 -0.04 2.09 2.17 1gjxA8 GLU 4 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 1gjxA8 GLU 4 HG2 0.00 0.03 -0.09 -0.04 2.34 2.23 1gjxA8 GLU 4 HG3 0.00 -0.03 -0.51 -0.04 2.34 1.76 1gjxA8 LEU 5 H 0.00 0.48 0.17 -0.55 8.37 8.48 1gjxA8 LEU 5 HA 0.00 0.03 0.34 -0.75 4.35 3.97 1gjxA8 LEU 5 HB2 0.00 0.18 0.09 -0.04 1.64 1.88 1gjxA8 LEU 5 HB3 0.00 -0.20 -0.06 -0.04 1.64 1.34 1gjxA8 LEU 5 HG 0.00 -0.02 -0.05 -0.04 1.64 1.53 1gjxA8 LEU 5 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 1gjxA8 LEU 5 HD23 0.00 0.00 -0.09 -0.04 0.89 0.76 1gjxA8 LYS 6 H 0.00 0.22 0.17 -0.55 8.42 8.26 1gjxA8 LYS 6 HA 0.00 -0.11 0.86 -0.75 4.32 4.31 1gjxA8 LYS 6 HB2 0.00 0.05 0.02 -0.04 1.87 1.91 1gjxA8 LYS 6 HB3 0.00 0.02 0.03 -0.04 1.79 1.81 1gjxA8 LYS 6 HG2 0.00 0.21 -0.26 -0.04 1.46 1.37 1gjxA8 LYS 6 HG3 0.00 0.11 -0.09 -0.04 1.46 1.44 1gjxA8 LYS 6 HD2 0.00 0.07 0.05 -0.04 1.69 1.78 1gjxA8 LYS 6 HD3 0.00 -0.25 0.01 -0.04 1.68 1.40 1gjxA8 LYS 6 HE2 0.00 0.07 -0.01 -0.04 2.99 3.01 1gjxA8 LYS 6 HE3 0.00 0.03 0.01 -0.04 2.99 3.00 1gjxA8 VAL 7 H 0.00 -0.15 0.17 -0.55 8.24 7.71 1gjxA8 VAL 7 HA 0.01 0.05 0.35 -0.75 4.13 3.79 1gjxA8 VAL 7 HB 0.01 -0.11 0.14 -0.04 2.12 2.12 1gjxA8 VAL 7 HG13 0.01 0.04 -0.01 -0.04 0.97 0.97 1gjxA8 VAL 7 HG23 0.00 -0.05 0.13 -0.04 0.95 1.00 1gjxA8 PRO 8 HA 0.00 0.20 0.35 -0.51 4.44 4.48 1gjxA8 PRO 8 HB2 0.01 -0.03 -0.09 -0.04 2.28 2.13 1gjxA8 PRO 8 HB3 0.00 0.09 -0.10 -0.04 2.02 1.98 1gjxA8 PRO 8 HG2 0.01 -0.00 -0.15 -0.04 2.03 1.85 1gjxA8 PRO 8 HG3 0.01 -0.00 -0.11 -0.04 2.03 1.88 1gjxA8 PRO 8 HD2 0.01 0.01 0.15 -0.04 3.68 3.81 1gjxA8 PRO 8 HD3 0.01 0.13 0.11 -0.04 3.65 3.86 1gjxA8 ASP 9 H 0.00 0.19 0.01 -0.55 8.40 8.05 1gjxA8 ASP 9 HA 0.01 0.20 0.69 -0.75 4.63 4.77 1gjxA8 ASP 9 HB2 0.00 0.02 0.16 -0.04 2.71 2.84 1gjxA8 ASP 9 HB3 0.00 -0.01 0.21 -0.04 2.70 2.85 1gjxA8 ILE 10 H 0.01 0.33 -0.26 -0.55 8.25 7.78 1gjxA8 ILE 10 HA 0.01 0.22 0.52 -0.75 4.18 4.17 1gjxA8 ILE 10 HB 0.03 0.01 0.03 -0.04 1.89 1.92 1gjxA8 ILE 10 HG12 0.04 -0.02 -0.05 -0.04 1.49 1.42 1gjxA8 ILE 10 HG13 0.02 0.06 -0.12 -0.04 1.21 1.13 1gjxA8 ILE 10 HG23 0.01 0.01 -0.25 -0.04 0.93 0.66 1gjxA8 ILE 10 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.77 1gjxA8 GLY 11 H -0.00 0.46 -0.44 -0.55 8.43 7.90 1gjxA8 GLY 11 HA2 -0.02 0.07 0.30 -0.51 4.01 3.85 1gjxA8 GLY 11 HA3 -0.01 -0.01 0.20 -0.51 4.01 3.67 1gjxA8 GLY 12 H -0.02 -0.03 0.04 -0.55 8.43 7.88 1gjxA8 GLY 12 HA2 -0.19 0.01 0.39 -0.51 4.01 3.72 1gjxA8 GLY 12 HA3 -0.23 0.10 0.62 -0.51 4.01 3.99 1gjxA8 HIS 13 H 0.15 0.24 0.17 -0.55 8.41 8.41 1gjxA8 HIS 13 HA 0.00 0.05 0.32 -0.75 4.63 4.25 1gjxA8 HIS 13 HB2 0.00 0.01 -0.06 -0.04 3.26 3.17 1gjxA8 HIS 13 HB3 0.00 0.20 0.31 -0.04 3.20 3.67 1gjxA8 HIS 13 HD2 0.00 0.02 -0.07 -0.04 6.97 6.87 1gjxA8 HIS 13 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.62 1gjxA8 GLU 14 H 0.08 0.22 0.05 -0.55 8.60 8.41 1gjxA8 GLU 14 HA 0.03 -0.11 0.45 -0.75 4.29 3.90 1gjxA8 GLU 14 HB2 0.00 0.04 0.25 -0.04 2.09 2.35 1gjxA8 GLU 14 HB3 0.02 0.06 0.03 -0.04 1.99 2.07 1gjxA8 GLU 14 HG2 0.02 -0.03 0.11 -0.04 2.34 2.39 1gjxA8 GLU 14 HG3 0.00 0.05 0.12 -0.04 2.34 2.47 1gjxA8 ASN 15 H -0.01 0.57 0.05 -0.55 8.53 8.60 1gjxA8 ASN 15 HA -0.06 0.22 0.56 -0.75 4.76 4.72 1gjxA8 ASN 15 HB2 -0.18 -0.02 0.20 -0.04 2.88 2.84 1gjxA8 ASN 15 HB3 -0.11 0.17 0.21 -0.04 2.79 3.02 1gjxA8 ASN 15 HD21 -0.09 0.23 -0.34 -0.04 7.03 6.78 1gjxA8 ASN 15 HD22 -0.11 -0.04 -0.21 -0.04 7.74 7.34 1gjxA8 VAL 16 H -0.01 0.04 0.22 -0.55 8.24 7.94 1gjxA8 VAL 16 HA 0.02 0.28 0.97 -0.75 4.13 4.64 1gjxA8 VAL 16 HB 0.05 0.19 0.21 -0.04 2.12 2.53 1gjxA8 VAL 16 HG13 0.16 0.03 0.04 -0.04 0.97 1.15 1gjxA8 VAL 16 HG23 0.03 -0.06 -0.10 -0.04 0.95 0.77 1gjxA8 ASP 17 H 0.02 0.40 0.37 -0.55 8.40 8.65 1gjxA8 ASP 17 HA 0.00 0.43 1.22 -0.75 4.63 5.53 1gjxA8 ASP 17 HB2 0.01 0.04 0.19 -0.04 2.71 2.91 1gjxA8 ASP 17 HB3 0.00 -0.00 0.14 -0.04 2.70 2.80 1gjxA8 ILE 18 H 0.00 0.22 0.25 -0.55 8.25 8.17 1gjxA8 ILE 18 HA 0.01 -0.11 0.54 -0.75 4.18 3.86 1gjxA8 ILE 18 HB 0.00 0.20 0.24 -0.04 1.89 2.29 1gjxA8 ILE 18 HG12 0.00 -0.07 0.07 -0.04 1.49 1.46 1gjxA8 ILE 18 HG13 0.00 -0.05 0.01 -0.04 1.21 1.13 1gjxA8 ILE 18 HG23 0.00 -0.09 -0.04 -0.04 0.93 0.76 1gjxA8 ILE 18 HD13 0.00 0.02 0.06 -0.04 0.88 0.92 1gjxA8 ILE 19 H 0.01 -0.16 0.10 -0.55 8.25 7.65 1gjxA8 ILE 19 HA 0.00 0.25 0.91 -0.75 4.18 4.59 1gjxA8 ILE 19 HB 0.01 0.03 0.01 -0.04 1.89 1.90 1gjxA8 ILE 19 HG12 0.00 -0.10 -0.10 -0.04 1.49 1.25 1gjxA8 ILE 19 HG13 0.00 -0.05 -0.40 -0.04 1.21 0.72 1gjxA8 ILE 19 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 1gjxA8 ILE 19 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1gjxA8 ALA 20 H 0.00 -0.22 0.09 -0.55 8.40 7.72 1gjxA8 ALA 20 HA 0.00 0.34 0.87 -0.75 4.34 4.80 1gjxA8 ALA 20 HB3 0.00 -0.05 -0.10 -0.04 1.41 1.23 1gjxA8 VAL 21 H 0.00 0.28 0.03 -0.55 8.24 8.00 1gjxA8 VAL 21 HA 0.00 0.04 0.58 -0.75 4.13 4.00 1gjxA8 VAL 21 HB 0.00 -0.01 -0.35 -0.04 2.12 1.72 1gjxA8 VAL 21 HG13 0.00 -0.00 0.00 -0.04 0.97 0.93 1gjxA8 VAL 21 HG23 0.00 0.01 -0.12 -0.04 0.95 0.81 1gjxA8 GLU 22 H 0.00 0.34 0.11 -0.55 8.60 8.50 1gjxA8 GLU 22 HA 0.00 0.17 0.82 -0.75 4.29 4.53 1gjxA8 GLU 22 HB2 0.00 0.11 0.26 -0.04 2.09 2.42 1gjxA8 GLU 22 HB3 0.00 -0.03 0.19 -0.04 1.99 2.12 1gjxA8 GLU 22 HG2 0.00 0.13 -0.29 -0.04 2.34 2.14 1gjxA8 GLU 22 HG3 0.00 -0.08 -0.32 -0.04 2.34 1.90 1gjxA8 VAL 23 H 0.00 0.26 -0.14 -0.55 8.24 7.80 1gjxA8 VAL 23 HA 0.00 0.12 0.73 -0.75 4.13 4.23 1gjxA8 VAL 23 HB 0.00 -0.02 -0.04 -0.04 2.12 2.01 1gjxA8 VAL 23 HG13 0.00 0.05 -0.22 -0.04 0.97 0.76 1gjxA8 VAL 23 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.85 1gjxA8 ASN 24 H 0.00 0.19 -0.06 -0.55 8.53 8.12 1gjxA8 ASN 24 HA 0.00 0.26 0.80 -0.75 4.76 5.07 1gjxA8 ASN 24 HB2 0.00 -0.03 -0.12 -0.04 2.88 2.69 1gjxA8 ASN 24 HB3 0.00 0.04 -0.06 -0.04 2.79 2.73 1gjxA8 ASN 24 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 1gjxA8 ASN 24 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1gjxA8 VAL 25 H 0.00 0.02 -0.29 -0.55 8.24 7.41 1gjxA8 VAL 25 HA 0.00 -0.06 -0.01 -0.75 4.13 3.31 1gjxA8 VAL 25 HB 0.00 0.16 0.08 -0.04 2.12 2.32 1gjxA8 VAL 25 HG13 0.00 -0.03 -0.05 -0.04 0.97 0.85 1gjxA8 VAL 25 HG23 0.00 -0.01 -0.34 -0.04 0.95 0.56 1gjxA8 GLY 26 H 0.00 0.35 0.29 -0.55 8.43 8.52 1gjxA8 GLY 26 HA2 0.00 -0.01 0.44 -0.51 4.01 3.94 1gjxA8 GLY 26 HA3 0.00 0.13 0.49 -0.51 4.01 4.12 1gjxA8 ASP 27 H 0.00 0.81 0.20 -0.55 8.40 8.86 1gjxA8 ASP 27 HA 0.00 0.23 0.86 -0.75 4.63 4.97 1gjxA8 ASP 27 HB2 0.00 -0.17 -0.37 -0.04 2.71 2.13 1gjxA8 ASP 27 HB3 0.00 0.03 -0.13 -0.04 2.70 2.56 1gjxA8 THR 28 H 0.00 0.15 0.15 -0.55 8.28 8.04 1gjxA8 THR 28 HA 0.00 0.25 0.97 -0.75 4.39 4.86 1gjxA8 THR 28 HB 0.00 -0.02 0.08 -0.04 4.32 4.35 1gjxA8 THR 28 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1gjxA8 ILE 29 H 0.00 0.56 0.32 -0.55 8.25 8.59 1gjxA8 ILE 29 HA 0.00 0.20 0.86 -0.75 4.18 4.49 1gjxA8 ILE 29 HB 0.00 0.01 -0.04 -0.04 1.89 1.83 1gjxA8 ILE 29 HG12 0.00 -0.04 -0.31 -0.04 1.49 1.11 1gjxA8 ILE 29 HG13 0.00 0.19 -0.02 -0.04 1.21 1.34 1gjxA8 ILE 29 HG23 0.00 0.05 -0.27 -0.04 0.93 0.67 1gjxA8 ILE 29 HD13 0.00 -0.02 -0.44 -0.04 0.88 0.38 1gjxA8 ALA 30 H 0.00 0.17 0.13 -0.55 8.40 8.16 1gjxA8 ALA 30 HA 0.00 0.21 0.97 -0.75 4.34 4.77 1gjxA8 ALA 30 HB3 0.00 0.02 -0.07 -0.04 1.41 1.32 1gjxA8 VAL 31 H 0.00 0.16 0.09 -0.55 8.24 7.94 1gjxA8 VAL 31 HA 0.00 -0.15 0.53 -0.75 4.13 3.76 1gjxA8 VAL 31 HB 0.00 0.04 0.20 -0.04 2.12 2.32 1gjxA8 VAL 31 HG13 0.00 -0.01 0.03 -0.04 0.97 0.96 1gjxA8 VAL 31 HG23 0.00 0.05 -0.09 -0.04 0.95 0.86 1gjxA8 ASP 32 H 0.00 0.43 -0.46 -0.55 8.40 7.82 1gjxA8 ASP 32 HA 0.00 0.18 0.38 -0.75 4.63 4.44 1gjxA8 ASP 32 HB2 0.00 -0.07 0.17 -0.04 2.71 2.77 1gjxA8 ASP 32 HB3 0.00 0.17 0.43 -0.04 2.70 3.26 1gjxA8 ASP 33 H 0.00 0.91 0.02 -0.55 8.40 8.79 1gjxA8 ASP 33 HA 0.00 0.09 0.65 -0.75 4.63 4.62 1gjxA8 ASP 33 HB2 0.00 0.08 -0.00 -0.04 2.71 2.75 1gjxA8 ASP 33 HB3 0.00 0.04 -0.22 -0.04 2.70 2.48 1gjxA8 THR 34 H 0.00 0.17 0.08 -0.55 8.28 7.98 1gjxA8 THR 34 HA 0.00 0.13 0.56 -0.75 4.39 4.33 1gjxA8 THR 34 HB 0.00 0.02 -0.07 -0.04 4.32 4.22 1gjxA8 THR 34 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 1gjxA8 LEU 35 H 0.00 0.88 0.60 -0.55 8.37 9.30 1gjxA8 LEU 35 HA 0.00 0.25 0.73 -0.75 4.35 4.58 1gjxA8 LEU 35 HB2 0.00 -0.05 0.21 -0.04 1.64 1.76 1gjxA8 LEU 35 HB3 0.00 -0.09 -0.04 -0.04 1.64 1.48 1gjxA8 LEU 35 HG 0.00 0.18 -0.00 -0.04 1.64 1.78 1gjxA8 LEU 35 HD13 0.00 -0.05 -0.01 -0.04 0.93 0.83 1gjxA8 LEU 35 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1gjxA8 ILE 36 H 0.00 0.17 0.22 -0.55 8.25 8.10 1gjxA8 ILE 36 HA 0.00 0.12 0.26 -0.75 4.18 3.81 1gjxA8 ILE 36 HB 0.00 0.06 0.07 -0.04 1.89 1.98 1gjxA8 ILE 36 HG12 0.00 -0.09 -0.11 -0.04 1.49 1.25 1gjxA8 ILE 36 HG13 0.00 0.03 0.00 -0.04 1.21 1.21 1gjxA8 ILE 36 HG23 0.00 -0.02 -0.36 -0.04 0.93 0.52 1gjxA8 ILE 36 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 1gjxA8 THR 37 H 0.00 0.02 0.10 -0.55 8.28 7.86 1gjxA8 THR 37 HA 0.00 0.17 0.78 -0.75 4.39 4.59 1gjxA8 THR 37 HB 0.00 -0.07 -0.02 -0.04 4.32 4.19 1gjxA8 THR 37 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 1gjxA8 LEU 38 H 0.01 -0.05 0.14 -0.55 8.37 7.92 1gjxA8 LEU 38 HA 0.01 -0.11 0.48 -0.75 4.35 3.98 1gjxA8 LEU 38 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 1gjxA8 LEU 38 HB3 0.01 0.00 -0.08 -0.04 1.64 1.53 1gjxA8 LEU 38 HG 0.01 0.10 -0.00 -0.04 1.64 1.71 1gjxA8 LEU 38 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1gjxA8 LEU 38 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 1gjxA8 GLU 39 H 0.01 0.32 0.25 -0.55 8.60 8.64 1gjxA8 GLU 39 HA 0.01 0.12 0.62 -0.75 4.29 4.29 1gjxA8 GLU 39 HB2 0.01 0.20 0.01 -0.04 2.09 2.27 1gjxA8 GLU 39 HB3 0.01 0.08 -0.14 -0.04 1.99 1.90 1gjxA8 GLU 39 HG2 0.01 -0.06 -0.42 -0.04 2.34 1.83 1gjxA8 GLU 39 HG3 0.01 -0.07 -0.65 -0.04 2.34 1.59 1gjxA8 THR 40 H 0.02 0.20 0.10 -0.55 8.28 8.05 1gjxA8 THR 40 HA 0.06 0.13 0.98 -0.75 4.39 4.81 1gjxA8 THR 40 HB 0.08 0.09 0.09 -0.04 4.32 4.54 1gjxA8 THR 40 HG23 0.04 -0.04 -0.07 -0.04 1.22 1.11 1gjxA8 ASP 41 H 0.01 -0.03 0.18 -0.55 8.40 8.01 1gjxA8 ASP 41 HA 0.02 0.22 0.58 -0.75 4.63 4.69 1gjxA8 ASP 41 HB2 0.04 0.06 -0.20 -0.04 2.71 2.58 1gjxA8 ASP 41 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 1gjxA8 LYS 42 H 0.00 -0.11 0.06 -0.55 8.42 7.82 1gjxA8 LYS 42 HA -0.00 0.13 0.39 -0.75 4.32 4.09 1gjxA8 LYS 42 HB2 -0.01 0.22 -0.26 -0.04 1.87 1.79 1gjxA8 LYS 42 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.66 1gjxA8 LYS 42 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.37 1gjxA8 LYS 42 HG3 -0.00 -0.01 0.15 -0.04 1.46 1.56 1gjxA8 LYS 42 HD2 -0.00 0.03 0.09 -0.04 1.69 1.76 1gjxA8 LYS 42 HD3 -0.01 0.01 0.03 -0.04 1.68 1.68 1gjxA8 LYS 42 HE2 -0.01 0.00 0.02 -0.04 2.99 2.97 1gjxA8 LYS 42 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.93 1gjxA8 ALA 43 H -0.01 -0.00 0.15 -0.55 8.40 7.99 1gjxA8 ALA 43 HA -0.00 0.23 0.84 -0.75 4.34 4.65 1gjxA8 ALA 43 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 1gjxA8 THR 44 H 0.00 0.28 0.13 -0.55 8.28 8.14 1gjxA8 THR 44 HA 0.01 0.07 0.91 -0.75 4.39 4.63 1gjxA8 THR 44 HB 0.00 0.18 0.02 -0.04 4.32 4.48 1gjxA8 THR 44 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.05 1gjxA8 MET 45 H 0.01 0.35 0.05 -0.55 8.47 8.33 1gjxA8 MET 45 HA 0.00 0.15 0.72 -0.75 4.52 4.64 1gjxA8 MET 45 HB2 0.01 -0.02 -0.28 -0.04 2.15 1.82 1gjxA8 MET 45 HB3 0.01 -0.15 -0.25 -0.04 2.03 1.59 1gjxA8 MET 45 HG2 0.00 -0.27 -0.31 -0.04 2.63 2.01 1gjxA8 MET 45 HG3 0.00 0.04 -0.02 -0.04 2.56 2.55 1gjxA8 MET 45 HE3 0.00 -0.04 0.07 -0.04 2.10 2.09 1gjxA8 ASP 46 H 0.00 0.23 0.17 -0.55 8.40 8.25 1gjxA8 ASP 46 HA 0.00 0.11 0.95 -0.75 4.63 4.94 1gjxA8 ASP 46 HB2 0.00 0.01 0.07 -0.04 2.71 2.75 1gjxA8 ASP 46 HB3 0.00 0.02 0.02 -0.04 2.70 2.69 1gjxA8 VAL 47 H 0.00 0.33 0.12 -0.55 8.24 8.13 1gjxA8 VAL 47 HA 0.00 0.34 0.99 -0.75 4.13 4.70 1gjxA8 VAL 47 HB 0.00 -0.16 0.17 -0.04 2.12 2.09 1gjxA8 VAL 47 HG13 0.00 0.04 -0.07 -0.04 0.97 0.90 1gjxA8 VAL 47 HG23 0.00 0.04 -0.17 -0.04 0.95 0.78 1gjxA8 PRO 48 HA 0.00 0.01 0.03 -0.51 4.44 3.98 1gjxA8 PRO 48 HB2 0.00 0.02 0.12 -0.04 2.28 2.38 1gjxA8 PRO 48 HB3 0.00 0.01 -0.02 -0.04 2.02 1.97 1gjxA8 PRO 48 HG2 0.00 0.16 -0.01 -0.04 2.03 2.14 1gjxA8 PRO 48 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 1gjxA8 PRO 48 HD2 0.00 0.12 0.10 -0.04 3.68 3.86 1gjxA8 PRO 48 HD3 0.00 0.22 0.08 -0.04 3.65 3.91 1gjxA8 ALA 49 H 0.00 -0.06 -0.68 -0.55 8.40 7.11 1gjxA8 ALA 49 HA 0.00 -0.07 0.29 -0.75 4.34 3.81 1gjxA8 ALA 49 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 1gjxA8 GLU 50 H 0.00 0.05 -0.04 -0.55 8.60 8.07 1gjxA8 GLU 50 HA 0.00 0.13 0.48 -0.75 4.29 4.14 1gjxA8 GLU 50 HB2 0.00 0.06 -0.39 -0.04 2.09 1.73 1gjxA8 GLU 50 HB3 0.00 -0.05 0.10 -0.04 1.99 1.99 1gjxA8 GLU 50 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1gjxA8 GLU 50 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 1gjxA8 VAL 51 H 0.00 0.37 -0.09 -0.55 8.24 7.97 1gjxA8 VAL 51 HA 0.00 0.17 0.34 -0.75 4.13 3.88 1gjxA8 VAL 51 HB 0.00 -0.14 -0.10 -0.04 2.12 1.83 1gjxA8 VAL 51 HG13 0.00 0.07 0.04 -0.04 0.97 1.04 1gjxA8 VAL 51 HG23 0.00 0.01 -0.38 -0.04 0.95 0.54 1gjxA8 ALA 52 H 0.00 0.00 0.04 -0.55 8.40 7.90 1gjxA8 ALA 52 HA 0.00 0.33 0.79 -0.75 4.34 4.71 1gjxA8 ALA 52 HB3 0.00 0.03 0.04 -0.04 1.41 1.43 1gjxA8 GLY 53 H 0.00 0.27 -0.10 -0.55 8.43 8.05 1gjxA8 GLY 53 HA2 0.00 -0.16 0.33 -0.51 4.01 3.67 1gjxA8 GLY 53 HA3 0.00 0.22 0.37 -0.51 4.01 4.09 1gjxA8 VAL 54 H 0.00 0.07 0.30 -0.55 8.24 8.06 1gjxA8 VAL 54 HA 0.00 0.37 1.11 -0.75 4.13 4.86 1gjxA8 VAL 54 HB 0.00 -0.06 0.12 -0.04 2.12 2.14 1gjxA8 VAL 54 HG13 0.00 0.11 0.05 -0.04 0.97 1.09 1gjxA8 VAL 54 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 1gjxA8 VAL 55 H 0.00 0.32 0.29 -0.55 8.24 8.31 1gjxA8 VAL 55 HA 0.00 0.17 0.81 -0.75 4.13 4.35 1gjxA8 VAL 55 HB 0.00 0.13 0.22 -0.04 2.12 2.43 1gjxA8 VAL 55 HG13 0.00 -0.09 -0.01 -0.04 0.97 0.83 1gjxA8 VAL 55 HG23 0.00 -0.06 -0.09 -0.04 0.95 0.76 1gjxA8 LYS 56 H 0.00 0.55 0.51 -0.55 8.42 8.92 1gjxA8 LYS 56 HA 0.00 0.18 0.92 -0.75 4.32 4.67 1gjxA8 LYS 56 HB2 0.00 -0.01 -0.02 -0.04 1.87 1.80 1gjxA8 LYS 56 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 1gjxA8 LYS 56 HG2 0.00 0.23 0.16 -0.04 1.46 1.81 1gjxA8 LYS 56 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.37 1gjxA8 LYS 56 HD2 0.00 0.01 -0.52 -0.04 1.69 1.14 1gjxA8 LYS 56 HD3 0.00 -0.04 -0.08 -0.04 1.68 1.52 1gjxA8 LYS 56 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1gjxA8 LYS 56 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1gjxA8 GLU 57 H 0.00 0.05 0.37 -0.55 8.60 8.48 1gjxA8 GLU 57 HA 0.00 0.28 1.00 -0.75 4.29 4.82 1gjxA8 GLU 57 HB2 0.00 -0.07 0.13 -0.04 2.09 2.11 1gjxA8 GLU 57 HB3 0.00 0.14 0.00 -0.04 1.99 2.10 1gjxA8 GLU 57 HG2 -0.00 0.05 0.06 -0.04 2.34 2.41 1gjxA8 GLU 57 HG3 0.00 -0.02 -0.10 -0.04 2.34 2.18 1gjxA8 VAL 58 H 0.00 0.27 0.15 -0.55 8.24 8.11 1gjxA8 VAL 58 HA 0.00 0.03 0.69 -0.75 4.13 4.09 1gjxA8 VAL 58 HB 0.00 -0.06 -0.25 -0.04 2.12 1.77 1gjxA8 VAL 58 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 1gjxA8 VAL 58 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 1gjxA8 LYS 59 H 0.00 0.32 -0.00 -0.55 8.42 8.18 1gjxA8 LYS 59 HA -0.00 0.16 0.93 -0.75 4.32 4.65 1gjxA8 LYS 59 HB2 0.00 -0.04 0.20 -0.04 1.87 1.99 1gjxA8 LYS 59 HB3 -0.00 -0.05 0.14 -0.04 1.79 1.84 1gjxA8 LYS 59 HG2 -0.00 -0.15 -0.54 -0.04 1.46 0.73 1gjxA8 LYS 59 HG3 0.00 0.48 0.14 -0.04 1.46 2.04 1gjxA8 LYS 59 HD2 -0.00 0.02 0.04 -0.04 1.69 1.71 1gjxA8 LYS 59 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.56 1gjxA8 LYS 59 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1gjxA8 LYS 59 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1gjxA8 VAL 60 H 0.00 0.34 -0.07 -0.55 8.24 7.96 1gjxA8 VAL 60 HA 0.00 0.08 0.42 -0.75 4.13 3.88 1gjxA8 VAL 60 HB 0.00 0.10 0.11 -0.04 2.12 2.29 1gjxA8 VAL 60 HG13 0.00 -0.04 -0.35 -0.04 0.97 0.54 1gjxA8 VAL 60 HG23 0.00 -0.05 -0.07 -0.04 0.95 0.79 1gjxA8 LYS 61 H 0.00 0.23 0.15 -0.55 8.42 8.24 1gjxA8 LYS 61 HA 0.00 0.10 0.36 -0.75 4.32 4.03 1gjxA8 LYS 61 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 1gjxA8 LYS 61 HB3 -0.00 0.17 -0.29 -0.04 1.79 1.62 1gjxA8 LYS 61 HG2 -0.00 0.07 -0.26 -0.04 1.46 1.23 1gjxA8 LYS 61 HG3 -0.00 -0.14 -0.32 -0.04 1.46 0.96 1gjxA8 LYS 61 HD2 -0.00 -0.20 -1.06 -0.04 1.69 0.39 1gjxA8 LYS 61 HD3 0.00 0.01 -0.57 -0.04 1.68 1.08 1gjxA8 LYS 61 HE2 -0.00 -0.04 -0.17 -0.04 2.99 2.74 1gjxA8 LYS 61 HE3 -0.00 0.09 -0.24 -0.04 2.99 2.80 1gjxA8 VAL 62 H 0.00 0.20 -0.03 -0.55 8.24 7.85 1gjxA8 VAL 62 HA 0.00 0.06 0.35 -0.75 4.13 3.79 1gjxA8 VAL 62 HB 0.00 0.00 0.16 -0.04 2.12 2.24 1gjxA8 VAL 62 HG13 0.00 0.02 -0.07 -0.04 0.97 0.89 1gjxA8 VAL 62 HG23 0.00 0.04 -0.20 -0.04 0.95 0.75 1gjxA8 GLY 63 H 0.00 0.15 0.17 -0.55 8.43 8.21 1gjxA8 GLY 63 HA2 -0.00 0.21 0.91 -0.51 4.01 4.62 1gjxA8 GLY 63 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 1gjxA8 ASP 64 H -0.00 0.03 0.28 -0.55 8.40 8.16 1gjxA8 ASP 64 HA -0.00 0.23 0.80 -0.75 4.63 4.91 1gjxA8 ASP 64 HB2 -0.00 0.04 0.15 -0.04 2.71 2.85 1gjxA8 ASP 64 HB3 -0.00 0.08 -0.15 -0.04 2.70 2.59 1gjxA8 LYS 65 H -0.01 0.14 0.20 -0.55 8.42 8.20 1gjxA8 LYS 65 HA -0.01 0.52 1.04 -0.75 4.32 5.12 1gjxA8 LYS 65 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.85 1gjxA8 LYS 65 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.73 1gjxA8 LYS 65 HG2 -0.04 0.03 0.06 -0.04 1.46 1.47 1gjxA8 LYS 65 HG3 -0.03 0.14 0.05 -0.04 1.46 1.57 1gjxA8 LYS 65 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 1gjxA8 LYS 65 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 1gjxA8 LYS 65 HE2 -0.08 -0.01 0.05 -0.04 2.99 2.91 1gjxA8 LYS 65 HE3 -0.07 0.13 -0.06 -0.04 2.99 2.94 1gjxA8 ILE 66 H -0.01 0.35 0.29 -0.55 8.25 8.32 1gjxA8 ILE 66 HA -0.00 0.24 0.76 -0.75 4.18 4.43 1gjxA8 ILE 66 HB 0.00 0.08 -0.17 -0.04 1.89 1.76 1gjxA8 ILE 66 HG12 0.00 -0.08 0.02 -0.04 1.49 1.38 1gjxA8 ILE 66 HG13 0.00 -0.10 0.13 -0.04 1.21 1.21 1gjxA8 ILE 66 HG23 0.01 -0.08 -0.06 -0.04 0.93 0.76 1gjxA8 ILE 66 HD13 -0.00 0.04 -0.11 -0.04 0.88 0.77 1gjxA8 SER 67 H 0.00 0.04 -0.00 -0.55 8.46 7.95 1gjxA8 SER 67 HA 0.00 -0.01 0.60 -0.75 4.49 4.33 1gjxA8 SER 67 HB2 0.00 0.05 0.16 -0.04 3.95 4.12 1gjxA8 SER 67 HB3 -0.01 0.23 -0.11 -0.04 3.93 4.00 1gjxA8 GLU 68 H 0.01 0.06 -0.03 -0.55 8.60 8.10 1gjxA8 GLU 68 HA 0.01 0.02 0.29 -0.75 4.29 3.86 1gjxA8 GLU 68 HB2 0.02 0.11 -0.17 -0.04 2.09 2.00 1gjxA8 GLU 68 HB3 0.01 0.09 0.14 -0.04 1.99 2.19 1gjxA8 GLU 68 HG2 0.02 0.07 -0.01 -0.04 2.34 2.38 1gjxA8 GLU 68 HG3 0.03 -0.08 -0.15 -0.04 2.34 2.10 1gjxA8 GLY 69 H 0.01 -0.18 -0.15 -0.55 8.43 7.56 1gjxA8 GLY 69 HA2 0.00 0.36 0.92 -0.51 4.01 4.79 1gjxA8 GLY 69 HA3 0.00 -0.14 0.40 -0.51 4.01 3.77 1gjxA8 GLY 70 H 0.00 -0.11 0.17 -0.55 8.43 7.95 1gjxA8 GLY 70 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1gjxA8 GLY 70 HA3 0.00 0.35 0.89 -0.51 4.01 4.75 1gjxA8 LEU 71 H 0.00 0.03 -0.15 -0.55 8.37 7.71 1gjxA8 LEU 71 HA 0.00 0.23 0.27 -0.75 4.35 4.10 1gjxA8 LEU 71 HB2 0.00 -0.01 -0.08 -0.04 1.64 1.51 1gjxA8 LEU 71 HB3 0.00 0.15 -0.13 -0.04 1.64 1.62 1gjxA8 LEU 71 HG 0.00 0.01 -0.01 -0.04 1.64 1.59 1gjxA8 LEU 71 HD13 0.00 0.01 -0.18 -0.04 0.93 0.72 1gjxA8 LEU 71 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.79 1gjxA8 ILE 72 H 0.00 -0.10 -0.20 -0.55 8.25 7.40 1gjxA8 ILE 72 HA 0.00 0.29 0.26 -0.75 4.18 3.98 1gjxA8 ILE 72 HB 0.00 -0.07 -0.21 -0.04 1.89 1.58 1gjxA8 ILE 72 HG12 0.00 0.05 -0.08 -0.04 1.49 1.43 1gjxA8 ILE 72 HG13 0.00 0.04 -0.04 -0.04 1.21 1.17 1gjxA8 ILE 72 HG23 0.00 -0.05 -0.24 -0.04 0.93 0.61 1gjxA8 ILE 72 HD13 0.00 -0.06 -0.19 -0.04 0.88 0.59 1gjxA8 VAL 73 H 0.00 0.03 -0.07 -0.55 8.24 7.64 1gjxA8 VAL 73 HA 0.00 0.32 0.75 -0.75 4.13 4.45 1gjxA8 VAL 73 HB 0.00 0.09 0.10 -0.04 2.12 2.27 1gjxA8 VAL 73 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 1gjxA8 VAL 73 HG23 0.00 -0.04 -0.14 -0.04 0.95 0.73 1gjxA8 VAL 74 H 0.00 0.36 0.24 -0.55 8.24 8.29 1gjxA8 VAL 74 HA 0.00 0.24 1.07 -0.75 4.13 4.69 1gjxA8 VAL 74 HB 0.00 -0.21 0.23 -0.04 2.12 2.10 1gjxA8 VAL 74 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1gjxA8 VAL 74 HG23 0.00 0.03 -0.18 -0.04 0.95 0.76 1gjxA8 VAL 75 H 0.00 0.24 0.14 -0.55 8.24 8.07 1gjxA8 VAL 75 HA 0.00 0.39 0.86 -0.75 4.13 4.63 1gjxA8 VAL 75 HB 0.00 -0.15 -0.24 -0.04 2.12 1.69 1gjxA8 VAL 75 HG13 0.00 0.02 -0.33 -0.04 0.97 0.61 1gjxA8 VAL 75 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 1gjxA8 GLU 76 H 0.00 0.48 0.34 -0.55 8.60 8.87 1gjxA8 GLU 76 HA 0.00 0.09 0.47 -0.75 4.29 4.09 1gjxA8 GLU 76 HB2 0.00 0.00 0.32 -0.04 2.09 2.37 1gjxA8 GLU 76 HB3 0.00 0.04 0.12 -0.04 1.99 2.10 1gjxA8 GLU 76 HG2 0.00 0.04 0.09 -0.04 2.34 2.43 1gjxA8 GLU 76 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 1gjxA8 ALA 77 H 0.00 -0.26 -0.32 -0.55 8.40 7.27 1gjxA8 ALA 77 HA 0.00 -0.40 -0.16 -0.75 4.34 3.03 1gjxA8 ALA 77 HB3 0.00 0.10 -0.11 -0.04 1.41 1.36 1gjxA8 GLU 78 H 0.00 -0.33 0.12 -0.55 8.60 7.84 1gjxA8 GLU 78 HA 0.00 -0.10 0.46 -0.75 4.29 3.89 1gjxA8 GLU 78 HB2 0.00 0.21 0.44 -0.04 2.09 2.70 1gjxA8 GLU 78 HB3 0.00 -0.05 0.12 -0.04 1.99 2.02 1gjxA8 GLU 78 HG2 0.00 -0.10 -0.01 -0.04 2.34 2.19 1gjxA8 GLU 78 HG3 0.00 -0.30 -0.37 -0.04 2.34 1.63 1gjxA8 GLY 79 H 0.00 0.64 0.16 -0.55 8.43 8.69 1gjxA8 GLY 79 HA2 0.00 0.08 0.65 -0.51 4.01 4.23 1gjxA8 GLY 79 HA3 0.00 -0.10 0.30 -0.51 4.01 3.71 1gjxA8 THR 80 H 0.00 0.03 0.07 -0.55 8.28 7.83 1gjxA8 THR 80 HA 0.00 0.10 0.41 -0.75 4.39 4.15 1gjxA8 THR 80 HB 0.00 0.26 0.12 -0.04 4.32 4.66 1gjxA8 THR 80 HG23 0.00 -0.03 -0.14 -0.04 1.22 1.01 1gjxA8 ALA 81 H 0.00 0.19 0.06 -0.55 8.40 8.10 1gjxA8 ALA 81 HA 0.00 0.24 0.57 -0.75 4.34 4.40 1gjxA8 ALA 81 HB3 0.00 0.04 -0.04 -0.04 1.41 1.37