============================================================================= 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 15.289 5.002 -2.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gjxA18 ALA 1 HA -0.00 -0.09 0.24 -0.75 4.34 3.74 1gjxA18 ALA 1 HB3 -0.00 -0.03 0.06 -0.04 1.41 1.40 1gjxA18 LEU 2 H -0.00 0.29 0.16 -0.55 8.37 8.27 1gjxA18 LEU 2 HA -0.00 -0.11 0.40 -0.75 4.35 3.88 1gjxA18 LEU 2 HB2 -0.00 0.22 -0.15 -0.04 1.64 1.66 1gjxA18 LEU 2 HB3 -0.00 -0.04 0.18 -0.04 1.64 1.73 1gjxA18 LEU 2 HG -0.00 -0.03 0.14 -0.04 1.64 1.71 1gjxA18 LEU 2 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1gjxA18 LEU 2 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 1gjxA18 VAL 3 H -0.00 0.81 0.32 -0.55 8.24 8.82 1gjxA18 VAL 3 HA -0.00 0.24 0.60 -0.75 4.13 4.22 1gjxA18 VAL 3 HB -0.00 -0.20 -0.23 -0.04 2.12 1.65 1gjxA18 VAL 3 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.70 1gjxA18 VAL 3 HG23 -0.00 0.05 -0.25 -0.04 0.95 0.71 1gjxA18 GLU 4 H -0.00 0.26 0.02 -0.55 8.60 8.33 1gjxA18 GLU 4 HA -0.00 0.10 0.94 -0.75 4.29 4.57 1gjxA18 GLU 4 HB2 -0.00 -0.00 -0.05 -0.04 2.09 2.00 1gjxA18 GLU 4 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.95 1gjxA18 GLU 4 HG2 -0.00 0.02 -0.23 -0.04 2.34 2.09 1gjxA18 GLU 4 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 1gjxA18 LEU 5 H -0.00 0.74 0.23 -0.55 8.37 8.80 1gjxA18 LEU 5 HA -0.01 0.06 0.41 -0.75 4.35 4.06 1gjxA18 LEU 5 HB2 -0.00 0.07 0.22 -0.04 1.64 1.88 1gjxA18 LEU 5 HB3 -0.01 -0.11 -0.04 -0.04 1.64 1.45 1gjxA18 LEU 5 HG -0.00 0.03 -0.08 -0.04 1.64 1.55 1gjxA18 LEU 5 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 1gjxA18 LEU 5 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.79 1gjxA18 LYS 6 H -0.01 0.27 0.09 -0.55 8.42 8.22 1gjxA18 LYS 6 HA -0.01 -0.15 0.98 -0.75 4.32 4.40 1gjxA18 LYS 6 HB2 -0.01 0.17 0.24 -0.04 1.87 2.23 1gjxA18 LYS 6 HB3 -0.01 -0.18 0.15 -0.04 1.79 1.71 1gjxA18 LYS 6 HG2 -0.01 0.09 -0.58 -0.04 1.46 0.93 1gjxA18 LYS 6 HG3 -0.01 0.08 0.04 -0.04 1.46 1.53 1gjxA18 LYS 6 HD2 -0.00 -0.16 -0.06 -0.04 1.69 1.42 1gjxA18 LYS 6 HD3 -0.00 0.08 -0.06 -0.04 1.68 1.66 1gjxA18 LYS 6 HE2 -0.01 0.00 0.04 -0.04 2.99 2.99 1gjxA18 LYS 6 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1gjxA18 VAL 7 H -0.01 0.05 -0.10 -0.55 8.24 7.63 1gjxA18 VAL 7 HA -0.02 0.03 0.34 -0.75 4.13 3.73 1gjxA18 VAL 7 HB -0.02 0.17 -0.02 -0.04 2.12 2.21 1gjxA18 VAL 7 HG13 -0.04 0.03 -0.02 -0.04 0.97 0.91 1gjxA18 VAL 7 HG23 -0.02 -0.07 -0.03 -0.04 0.95 0.79 1gjxA18 PRO 8 HA -0.02 0.17 0.41 -0.51 4.44 4.49 1gjxA18 PRO 8 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.19 1gjxA18 PRO 8 HB3 -0.01 0.12 -0.10 -0.04 2.02 1.99 1gjxA18 PRO 8 HG2 -0.02 0.03 -0.20 -0.04 2.03 1.80 1gjxA18 PRO 8 HG3 -0.01 -0.01 -0.17 -0.04 2.03 1.80 1gjxA18 PRO 8 HD2 -0.03 0.12 -0.02 -0.04 3.68 3.71 1gjxA18 PRO 8 HD3 -0.02 0.03 0.10 -0.04 3.65 3.73 1gjxA18 ASP 9 H -0.02 0.16 0.06 -0.55 8.40 8.06 1gjxA18 ASP 9 HA -0.03 0.21 0.82 -0.75 4.63 4.87 1gjxA18 ASP 9 HB2 -0.01 0.03 0.07 -0.04 2.71 2.76 1gjxA18 ASP 9 HB3 -0.01 0.01 0.21 -0.04 2.70 2.86 1gjxA18 ILE 10 H -0.09 0.33 -0.05 -0.55 8.25 7.88 1gjxA18 ILE 10 HA -0.04 0.23 0.74 -0.75 4.18 4.35 1gjxA18 ILE 10 HB -0.20 0.09 0.04 -0.04 1.89 1.78 1gjxA18 ILE 10 HG12 -0.12 -0.05 -0.08 -0.04 1.49 1.19 1gjxA18 ILE 10 HG13 -0.10 -0.04 -0.17 -0.04 1.21 0.86 1gjxA18 ILE 10 HG23 -0.04 0.04 -0.18 -0.04 0.93 0.71 1gjxA18 ILE 10 HD13 -0.34 -0.06 -0.00 -0.04 0.88 0.44 1gjxA18 GLY 11 H 0.00 0.29 -0.28 -0.55 8.43 7.90 1gjxA18 GLY 11 HA2 0.25 0.14 0.50 -0.51 4.01 4.39 1gjxA18 GLY 11 HA3 0.08 0.08 0.27 -0.51 4.01 3.93 1gjxA18 GLY 12 H -0.05 -0.06 -0.64 -0.55 8.43 7.13 1gjxA18 GLY 12 HA2 0.04 0.16 0.56 -0.51 4.01 4.26 1gjxA18 GLY 12 HA3 -0.01 -0.00 0.24 -0.51 4.01 3.73 1gjxA18 HIS 13 H -0.13 0.12 -0.37 -0.55 8.41 7.49 1gjxA18 HIS 13 HA 0.00 0.21 0.83 -0.75 4.63 4.92 1gjxA18 HIS 13 HB2 0.00 -0.05 0.13 -0.04 3.26 3.31 1gjxA18 HIS 13 HB3 0.00 0.02 -0.06 -0.04 3.20 3.11 1gjxA18 HIS 13 HD2 0.00 0.42 0.01 -0.04 6.97 7.35 1gjxA18 HIS 13 HE1 0.00 -0.19 -0.04 -0.04 7.75 7.48 1gjxA18 GLU 14 H 0.13 0.11 0.09 -0.55 8.60 8.39 1gjxA18 GLU 14 HA -0.05 0.02 0.67 -0.75 4.29 4.19 1gjxA18 GLU 14 HB2 0.01 -0.15 0.23 -0.04 2.09 2.14 1gjxA18 GLU 14 HB3 0.01 0.13 -0.02 -0.04 1.99 2.07 1gjxA18 GLU 14 HG2 0.07 -0.03 0.03 -0.04 2.34 2.36 1gjxA18 GLU 14 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 1gjxA18 ASN 15 H 0.01 0.03 0.37 -0.55 8.53 8.38 1gjxA18 ASN 15 HA 0.01 0.08 0.56 -0.75 4.76 4.66 1gjxA18 ASN 15 HB2 0.03 0.00 0.12 -0.04 2.88 2.99 1gjxA18 ASN 15 HB3 0.03 -0.05 0.03 -0.04 2.79 2.77 1gjxA18 ASN 15 HD21 0.08 -0.05 0.10 -0.04 7.03 7.12 1gjxA18 ASN 15 HD22 0.06 -0.03 0.16 -0.04 7.74 7.89 1gjxA18 VAL 16 H -0.00 0.19 0.25 -0.55 8.24 8.12 1gjxA18 VAL 16 HA 0.04 0.23 0.79 -0.75 4.13 4.44 1gjxA18 VAL 16 HB -0.02 0.29 0.34 -0.04 2.12 2.69 1gjxA18 VAL 16 HG13 -0.14 -0.02 -0.41 -0.04 0.97 0.36 1gjxA18 VAL 16 HG23 -0.05 -0.08 -0.13 -0.04 0.95 0.65 1gjxA18 ASP 17 H -0.00 0.36 0.20 -0.55 8.40 8.41 1gjxA18 ASP 17 HA -0.00 0.31 0.93 -0.75 4.63 5.12 1gjxA18 ASP 17 HB2 0.01 -0.07 -0.23 -0.04 2.71 2.38 1gjxA18 ASP 17 HB3 0.00 0.05 -0.07 -0.04 2.70 2.64 1gjxA18 ILE 18 H -0.00 0.20 0.20 -0.55 8.25 8.10 1gjxA18 ILE 18 HA -0.01 0.04 0.73 -0.75 4.18 4.18 1gjxA18 ILE 18 HB -0.00 -0.05 0.24 -0.04 1.89 2.04 1gjxA18 ILE 18 HG12 -0.01 -0.03 0.07 -0.04 1.49 1.48 1gjxA18 ILE 18 HG13 -0.01 -0.08 -0.04 -0.04 1.21 1.03 1gjxA18 ILE 18 HG23 -0.00 0.02 0.17 -0.04 0.93 1.08 1gjxA18 ILE 18 HD13 -0.01 0.02 0.05 -0.04 0.88 0.91 1gjxA18 ILE 19 H -0.00 0.75 0.50 -0.55 8.25 8.94 1gjxA18 ILE 19 HA -0.00 0.23 0.80 -0.75 4.18 4.46 1gjxA18 ILE 19 HB 0.00 0.07 -0.10 -0.04 1.89 1.82 1gjxA18 ILE 19 HG12 -0.00 -0.06 -0.29 -0.04 1.49 1.10 1gjxA18 ILE 19 HG13 0.00 0.02 0.08 -0.04 1.21 1.26 1gjxA18 ILE 19 HG23 -0.00 -0.01 -0.45 -0.04 0.93 0.43 1gjxA18 ILE 19 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 1gjxA18 ALA 20 H -0.00 0.15 0.38 -0.55 8.40 8.38 1gjxA18 ALA 20 HA -0.00 0.24 0.74 -0.75 4.34 4.57 1gjxA18 ALA 20 HB3 -0.00 -0.03 -0.08 -0.04 1.41 1.26 1gjxA18 VAL 21 H -0.00 0.30 0.11 -0.55 8.24 8.11 1gjxA18 VAL 21 HA -0.00 0.07 0.84 -0.75 4.13 4.28 1gjxA18 VAL 21 HB -0.00 0.04 0.03 -0.04 2.12 2.15 1gjxA18 VAL 21 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1gjxA18 VAL 21 HG23 -0.00 0.06 -0.64 -0.04 0.95 0.32 1gjxA18 GLU 22 H -0.00 0.17 0.15 -0.55 8.60 8.37 1gjxA18 GLU 22 HA -0.00 0.18 0.72 -0.75 4.29 4.43 1gjxA18 GLU 22 HB2 -0.00 0.22 0.16 -0.04 2.09 2.43 1gjxA18 GLU 22 HB3 -0.00 -0.04 0.22 -0.04 1.99 2.13 1gjxA18 GLU 22 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 1gjxA18 GLU 22 HG3 -0.00 0.14 -0.55 -0.04 2.34 1.89 1gjxA18 VAL 23 H -0.00 0.12 0.04 -0.55 8.24 7.85 1gjxA18 VAL 23 HA -0.00 0.15 0.98 -0.75 4.13 4.51 1gjxA18 VAL 23 HB -0.00 0.02 -0.01 -0.04 2.12 2.09 1gjxA18 VAL 23 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.82 1gjxA18 VAL 23 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.94 1gjxA18 ASN 24 H -0.00 0.07 0.10 -0.55 8.53 8.15 1gjxA18 ASN 24 HA -0.00 0.21 0.75 -0.75 4.76 4.96 1gjxA18 ASN 24 HB2 -0.00 -0.04 -0.09 -0.04 2.88 2.71 1gjxA18 ASN 24 HB3 -0.00 0.09 0.13 -0.04 2.79 2.97 1gjxA18 ASN 24 HD21 -0.00 -0.02 -0.26 -0.04 7.03 6.71 1gjxA18 ASN 24 HD22 -0.00 0.01 -0.16 -0.04 7.74 7.55 1gjxA18 VAL 25 H -0.00 -0.12 0.00 -0.55 8.24 7.57 1gjxA18 VAL 25 HA -0.00 -0.12 0.23 -0.75 4.13 3.48 1gjxA18 VAL 25 HB -0.00 0.25 -0.05 -0.04 2.12 2.28 1gjxA18 VAL 25 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 1gjxA18 VAL 25 HG23 -0.00 -0.06 -0.65 -0.04 0.95 0.19 1gjxA18 GLY 26 H -0.00 0.23 0.16 -0.55 8.43 8.27 1gjxA18 GLY 26 HA2 -0.00 0.26 0.86 -0.51 4.01 4.62 1gjxA18 GLY 26 HA3 -0.00 0.05 0.38 -0.51 4.01 3.93 1gjxA18 ASP 27 H -0.00 -0.05 -0.25 -0.55 8.40 7.55 1gjxA18 ASP 27 HA -0.00 0.16 0.54 -0.75 4.63 4.57 1gjxA18 ASP 27 HB2 -0.00 -0.14 0.02 -0.04 2.71 2.55 1gjxA18 ASP 27 HB3 -0.00 0.11 -0.00 -0.04 2.70 2.77 1gjxA18 THR 28 H -0.00 0.15 0.17 -0.55 8.28 8.05 1gjxA18 THR 28 HA -0.00 0.13 0.77 -0.75 4.39 4.53 1gjxA18 THR 28 HB -0.00 -0.02 0.16 -0.04 4.32 4.42 1gjxA18 THR 28 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 1gjxA18 ILE 29 H -0.00 0.48 0.33 -0.55 8.25 8.51 1gjxA18 ILE 29 HA -0.00 0.19 0.86 -0.75 4.18 4.48 1gjxA18 ILE 29 HB -0.00 0.11 -0.01 -0.04 1.89 1.95 1gjxA18 ILE 29 HG12 -0.00 -0.09 -0.29 -0.04 1.49 1.07 1gjxA18 ILE 29 HG13 -0.00 0.20 -0.19 -0.04 1.21 1.18 1gjxA18 ILE 29 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.72 1gjxA18 ILE 29 HD13 -0.00 0.05 -0.43 -0.04 0.88 0.46 1gjxA18 ALA 30 H -0.00 0.15 0.17 -0.55 8.40 8.17 1gjxA18 ALA 30 HA -0.00 0.10 0.95 -0.75 4.34 4.64 1gjxA18 ALA 30 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.36 1gjxA18 VAL 31 H -0.00 0.13 0.04 -0.55 8.24 7.87 1gjxA18 VAL 31 HA -0.00 0.13 0.71 -0.75 4.13 4.21 1gjxA18 VAL 31 HB -0.00 0.03 0.17 -0.04 2.12 2.28 1gjxA18 VAL 31 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.96 1gjxA18 VAL 31 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 1gjxA18 ASP 32 H -0.00 0.35 -0.59 -0.55 8.40 7.61 1gjxA18 ASP 32 HA -0.00 0.02 0.35 -0.75 4.63 4.24 1gjxA18 ASP 32 HB2 -0.00 -0.06 0.15 -0.04 2.71 2.75 1gjxA18 ASP 32 HB3 -0.00 0.16 0.37 -0.04 2.70 3.19 1gjxA18 ASP 33 H -0.00 1.09 0.17 -0.55 8.40 9.11 1gjxA18 ASP 33 HA -0.00 0.06 0.57 -0.75 4.63 4.51 1gjxA18 ASP 33 HB2 -0.00 0.06 -0.09 -0.04 2.71 2.64 1gjxA18 ASP 33 HB3 -0.00 0.13 -0.00 -0.04 2.70 2.78 1gjxA18 THR 34 H -0.00 0.17 0.06 -0.55 8.28 7.96 1gjxA18 THR 34 HA -0.00 0.10 0.50 -0.75 4.39 4.23 1gjxA18 THR 34 HB -0.00 0.02 -0.13 -0.04 4.32 4.17 1gjxA18 THR 34 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 1gjxA18 LEU 35 H -0.00 0.90 0.58 -0.55 8.37 9.29 1gjxA18 LEU 35 HA -0.00 0.22 0.69 -0.75 4.35 4.50 1gjxA18 LEU 35 HB2 -0.00 -0.12 0.14 -0.04 1.64 1.62 1gjxA18 LEU 35 HB3 -0.00 -0.06 -0.02 -0.04 1.64 1.52 1gjxA18 LEU 35 HG -0.00 0.11 0.06 -0.04 1.64 1.76 1gjxA18 LEU 35 HD13 -0.00 -0.05 -0.04 -0.04 0.93 0.80 1gjxA18 LEU 35 HD23 -0.00 0.03 -0.17 -0.04 0.89 0.71 1gjxA18 ILE 36 H -0.00 0.12 0.27 -0.55 8.25 8.09 1gjxA18 ILE 36 HA -0.00 0.15 0.36 -0.75 4.18 3.94 1gjxA18 ILE 36 HB -0.01 0.10 0.26 -0.04 1.89 2.20 1gjxA18 ILE 36 HG12 -0.01 0.03 -0.08 -0.04 1.49 1.39 1gjxA18 ILE 36 HG13 -0.01 -0.06 -0.15 -0.04 1.21 0.96 1gjxA18 ILE 36 HG23 -0.00 0.02 -0.02 -0.04 0.93 0.89 1gjxA18 ILE 36 HD13 -0.01 -0.05 -0.20 -0.04 0.88 0.58 1gjxA18 THR 37 H -0.00 0.25 0.31 -0.55 8.28 8.29 1gjxA18 THR 37 HA -0.00 0.14 1.15 -0.75 4.39 4.92 1gjxA18 THR 37 HB -0.00 -0.06 -0.10 -0.04 4.32 4.11 1gjxA18 THR 37 HG23 -0.00 0.05 0.13 -0.04 1.22 1.35 1gjxA18 LEU 38 H -0.01 0.75 0.03 -0.55 8.37 8.59 1gjxA18 LEU 38 HA -0.01 0.17 1.02 -0.75 4.35 4.78 1gjxA18 LEU 38 HB2 -0.02 -0.12 -0.23 -0.04 1.64 1.24 1gjxA18 LEU 38 HB3 -0.02 0.08 -0.06 -0.04 1.64 1.60 1gjxA18 LEU 38 HG -0.02 0.17 -0.07 -0.04 1.64 1.69 1gjxA18 LEU 38 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.69 1gjxA18 LEU 38 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.68 1gjxA18 GLU 39 H -0.01 0.26 0.27 -0.55 8.60 8.58 1gjxA18 GLU 39 HA 0.01 0.15 0.74 -0.75 4.29 4.44 1gjxA18 GLU 39 HB2 0.00 0.05 -0.36 -0.04 2.09 1.75 1gjxA18 GLU 39 HB3 0.01 0.06 -0.06 -0.04 1.99 1.96 1gjxA18 GLU 39 HG2 0.02 0.10 0.07 -0.04 2.34 2.49 1gjxA18 GLU 39 HG3 0.01 0.03 -0.09 -0.04 2.34 2.25 1gjxA18 THR 40 H 0.03 0.31 0.28 -0.55 8.28 8.35 1gjxA18 THR 40 HA 0.09 0.20 0.79 -0.75 4.39 4.73 1gjxA18 THR 40 HB 0.37 0.11 0.15 -0.04 4.32 4.91 1gjxA18 THR 40 HG23 0.05 0.10 -0.51 -0.04 1.22 0.82 1gjxA18 ASP 41 H 0.11 0.21 0.15 -0.55 8.40 8.31 1gjxA18 ASP 41 HA 0.02 0.13 0.46 -0.75 4.63 4.49 1gjxA18 ASP 41 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.78 1gjxA18 ASP 41 HB3 -0.02 0.04 -0.00 -0.04 2.70 2.68 1gjxA18 LYS 42 H 0.04 -0.06 -0.42 -0.55 8.42 7.43 1gjxA18 LYS 42 HA 0.01 0.12 0.33 -0.75 4.32 4.03 1gjxA18 LYS 42 HB2 0.00 0.23 -0.05 -0.04 1.87 2.01 1gjxA18 LYS 42 HB3 0.01 -0.05 -0.02 -0.04 1.79 1.68 1gjxA18 LYS 42 HG2 0.00 -0.02 0.08 -0.04 1.46 1.48 1gjxA18 LYS 42 HG3 0.01 -0.02 0.08 -0.04 1.46 1.48 1gjxA18 LYS 42 HD2 0.00 0.03 0.07 -0.04 1.69 1.75 1gjxA18 LYS 42 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1gjxA18 LYS 42 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1gjxA18 LYS 42 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1gjxA18 ALA 43 H 0.03 0.19 -0.03 -0.55 8.40 8.04 1gjxA18 ALA 43 HA 0.02 0.10 0.48 -0.75 4.34 4.18 1gjxA18 ALA 43 HB3 0.04 0.01 -0.12 -0.04 1.41 1.29 1gjxA18 THR 44 H 0.01 0.19 0.17 -0.55 8.28 8.11 1gjxA18 THR 44 HA 0.01 0.18 1.05 -0.75 4.39 4.88 1gjxA18 THR 44 HB 0.00 0.10 0.15 -0.04 4.32 4.54 1gjxA18 THR 44 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1gjxA18 MET 45 H -0.00 0.62 0.15 -0.55 8.47 8.69 1gjxA18 MET 45 HA -0.00 0.20 0.63 -0.75 4.52 4.59 1gjxA18 MET 45 HB2 -0.01 -0.01 -0.36 -0.04 2.15 1.73 1gjxA18 MET 45 HB3 -0.01 -0.14 -0.06 -0.04 2.03 1.78 1gjxA18 MET 45 HG2 -0.00 0.05 0.23 -0.04 2.63 2.86 1gjxA18 MET 45 HG3 -0.01 0.22 0.13 -0.04 2.56 2.86 1gjxA18 MET 45 HE3 -0.00 0.02 0.11 -0.04 2.10 2.18 1gjxA18 ASP 46 H -0.01 0.33 0.24 -0.55 8.40 8.42 1gjxA18 ASP 46 HA -0.01 -0.07 0.45 -0.75 4.63 4.25 1gjxA18 ASP 46 HB2 -0.00 0.08 0.22 -0.04 2.71 2.97 1gjxA18 ASP 46 HB3 -0.00 0.09 0.32 -0.04 2.70 3.06 1gjxA18 VAL 47 H -0.01 0.52 0.27 -0.55 8.24 8.47 1gjxA18 VAL 47 HA -0.01 0.32 1.01 -0.75 4.13 4.69 1gjxA18 VAL 47 HB -0.01 -0.10 0.16 -0.04 2.12 2.13 1gjxA18 VAL 47 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.91 1gjxA18 VAL 47 HG23 -0.01 -0.00 -0.24 -0.04 0.95 0.66 1gjxA18 PRO 48 HA -0.00 0.08 -0.05 -0.51 4.44 3.95 1gjxA18 PRO 48 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 1gjxA18 PRO 48 HB3 -0.00 0.05 -0.07 -0.04 2.02 1.96 1gjxA18 PRO 48 HG2 -0.00 0.07 -0.18 -0.04 2.03 1.88 1gjxA18 PRO 48 HG3 -0.00 0.10 -0.04 -0.04 2.03 2.04 1gjxA18 PRO 48 HD2 -0.00 0.07 0.05 -0.04 3.68 3.75 1gjxA18 PRO 48 HD3 -0.00 0.23 0.11 -0.04 3.65 3.95 1gjxA18 ALA 49 H -0.00 -0.07 -0.69 -0.55 8.40 7.09 1gjxA18 ALA 49 HA -0.00 -0.12 0.28 -0.75 4.34 3.75 1gjxA18 ALA 49 HB3 -0.00 0.12 0.09 -0.04 1.41 1.58 1gjxA18 GLU 50 H -0.00 0.04 -0.09 -0.55 8.60 8.00 1gjxA18 GLU 50 HA -0.00 0.23 0.64 -0.75 4.29 4.40 1gjxA18 GLU 50 HB2 -0.00 -0.07 0.10 -0.04 2.09 2.07 1gjxA18 GLU 50 HB3 -0.00 0.06 0.14 -0.04 1.99 2.14 1gjxA18 GLU 50 HG2 -0.00 0.07 -0.04 -0.04 2.34 2.32 1gjxA18 GLU 50 HG3 -0.00 0.03 -0.25 -0.04 2.34 2.08 1gjxA18 VAL 51 H -0.00 0.72 -0.42 -0.55 8.24 7.99 1gjxA18 VAL 51 HA -0.00 0.13 0.41 -0.75 4.13 3.91 1gjxA18 VAL 51 HB -0.00 -0.16 -0.30 -0.04 2.12 1.61 1gjxA18 VAL 51 HG13 -0.00 0.03 -0.15 -0.04 0.97 0.81 1gjxA18 VAL 51 HG23 -0.00 -0.04 -0.50 -0.04 0.95 0.37 1gjxA18 ALA 52 H -0.00 -0.01 0.01 -0.55 8.40 7.85 1gjxA18 ALA 52 HA -0.00 0.33 0.82 -0.75 4.34 4.74 1gjxA18 ALA 52 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 1gjxA18 GLY 53 H -0.00 0.32 -0.28 -0.55 8.43 7.92 1gjxA18 GLY 53 HA2 -0.00 -0.22 0.29 -0.51 4.01 3.57 1gjxA18 GLY 53 HA3 -0.00 0.19 0.38 -0.51 4.01 4.07 1gjxA18 VAL 54 H -0.00 -0.00 0.26 -0.55 8.24 7.95 1gjxA18 VAL 54 HA -0.00 0.27 0.97 -0.75 4.13 4.62 1gjxA18 VAL 54 HB -0.00 -0.03 0.05 -0.04 2.12 2.10 1gjxA18 VAL 54 HG13 -0.00 0.03 -0.06 -0.04 0.97 0.90 1gjxA18 VAL 54 HG23 -0.00 0.04 -0.18 -0.04 0.95 0.77 1gjxA18 VAL 55 H -0.00 0.36 0.22 -0.55 8.24 8.26 1gjxA18 VAL 55 HA -0.00 0.21 0.83 -0.75 4.13 4.41 1gjxA18 VAL 55 HB -0.00 -0.23 0.20 -0.04 2.12 2.05 1gjxA18 VAL 55 HG13 -0.00 -0.04 0.05 -0.04 0.97 0.94 1gjxA18 VAL 55 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.86 1gjxA18 LYS 56 H -0.00 0.81 0.53 -0.55 8.42 9.20 1gjxA18 LYS 56 HA -0.00 0.19 0.96 -0.75 4.32 4.72 1gjxA18 LYS 56 HB2 -0.00 0.01 -0.04 -0.04 1.87 1.79 1gjxA18 LYS 56 HB3 -0.00 0.04 0.04 -0.04 1.79 1.82 1gjxA18 LYS 56 HG2 -0.00 0.10 -0.17 -0.04 1.46 1.35 1gjxA18 LYS 56 HG3 -0.00 0.03 -0.11 -0.04 1.46 1.34 1gjxA18 LYS 56 HD2 -0.00 0.01 -0.46 -0.04 1.69 1.19 1gjxA18 LYS 56 HD3 -0.00 -0.11 -0.31 -0.04 1.68 1.22 1gjxA18 LYS 56 HE2 -0.00 0.03 -0.11 -0.04 2.99 2.87 1gjxA18 LYS 56 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.89 1gjxA18 GLU 57 H -0.00 0.02 0.36 -0.55 8.60 8.43 1gjxA18 GLU 57 HA -0.00 0.33 1.00 -0.75 4.29 4.86 1gjxA18 GLU 57 HB2 -0.00 -0.10 0.14 -0.04 2.09 2.09 1gjxA18 GLU 57 HB3 -0.00 0.12 0.11 -0.04 1.99 2.18 1gjxA18 GLU 57 HG2 -0.00 0.05 0.06 -0.04 2.34 2.41 1gjxA18 GLU 57 HG3 -0.00 0.02 -0.16 -0.04 2.34 2.16 1gjxA18 VAL 58 H -0.00 0.27 0.13 -0.55 8.24 8.09 1gjxA18 VAL 58 HA -0.00 -0.03 0.57 -0.75 4.13 3.91 1gjxA18 VAL 58 HB -0.00 -0.05 -0.30 -0.04 2.12 1.73 1gjxA18 VAL 58 HG13 -0.00 0.04 -0.04 -0.04 0.97 0.93 1gjxA18 VAL 58 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.77 1gjxA18 LYS 59 H -0.00 0.24 -0.03 -0.55 8.42 8.08 1gjxA18 LYS 59 HA -0.00 0.16 0.93 -0.75 4.32 4.65 1gjxA18 LYS 59 HB2 -0.00 -0.04 0.24 -0.04 1.87 2.02 1gjxA18 LYS 59 HB3 -0.00 -0.05 0.14 -0.04 1.79 1.84 1gjxA18 LYS 59 HG2 -0.00 -0.17 -0.57 -0.04 1.46 0.68 1gjxA18 LYS 59 HG3 -0.00 0.50 0.19 -0.04 1.46 2.10 1gjxA18 LYS 59 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1gjxA18 LYS 59 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.59 1gjxA18 LYS 59 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1gjxA18 LYS 59 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 1gjxA18 VAL 60 H -0.00 0.35 0.02 -0.55 8.24 8.05 1gjxA18 VAL 60 HA -0.00 0.05 0.44 -0.75 4.13 3.87 1gjxA18 VAL 60 HB -0.01 0.10 0.18 -0.04 2.12 2.35 1gjxA18 VAL 60 HG13 -0.00 -0.04 -0.34 -0.04 0.97 0.54 1gjxA18 VAL 60 HG23 -0.00 -0.04 -0.03 -0.04 0.95 0.83 1gjxA18 LYS 61 H -0.00 0.15 0.17 -0.55 8.42 8.19 1gjxA18 LYS 61 HA -0.00 0.25 0.75 -0.75 4.32 4.56 1gjxA18 LYS 61 HB2 -0.00 -0.01 -0.16 -0.04 1.87 1.66 1gjxA18 LYS 61 HB3 -0.00 -0.00 -0.17 -0.04 1.79 1.58 1gjxA18 LYS 61 HG2 -0.00 0.05 -0.05 -0.04 1.46 1.42 1gjxA18 LYS 61 HG3 -0.00 0.01 0.10 -0.04 1.46 1.53 1gjxA18 LYS 61 HD2 -0.00 0.13 -0.05 -0.04 1.69 1.73 1gjxA18 LYS 61 HD3 -0.00 -0.06 -0.17 -0.04 1.68 1.41 1gjxA18 LYS 61 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1gjxA18 LYS 61 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1gjxA18 VAL 62 H -0.00 0.24 -0.01 -0.55 8.24 7.92 1gjxA18 VAL 62 HA -0.00 0.09 0.44 -0.75 4.13 3.91 1gjxA18 VAL 62 HB -0.00 -0.04 -0.03 -0.04 2.12 2.01 1gjxA18 VAL 62 HG13 -0.00 0.02 0.04 -0.04 0.97 0.99 1gjxA18 VAL 62 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 1gjxA18 GLY 63 H -0.00 0.12 -0.58 -0.55 8.43 7.42 1gjxA18 GLY 63 HA2 0.00 0.15 0.61 -0.51 4.01 4.26 1gjxA18 GLY 63 HA3 0.00 0.14 0.26 -0.51 4.01 3.91 1gjxA18 ASP 64 H -0.00 0.04 0.17 -0.55 8.40 8.06 1gjxA18 ASP 64 HA 0.00 0.28 0.89 -0.75 4.63 5.05 1gjxA18 ASP 64 HB2 -0.00 0.03 0.19 -0.04 2.71 2.89 1gjxA18 ASP 64 HB3 -0.00 0.07 -0.05 -0.04 2.70 2.68 1gjxA18 LYS 65 H -0.00 0.15 0.20 -0.55 8.42 8.22 1gjxA18 LYS 65 HA 0.00 0.52 1.10 -0.75 4.32 5.18 1gjxA18 LYS 65 HB2 0.00 -0.04 0.14 -0.04 1.87 1.93 1gjxA18 LYS 65 HB3 0.00 -0.00 0.06 -0.04 1.79 1.80 1gjxA18 LYS 65 HG2 0.01 0.02 -0.11 -0.04 1.46 1.33 1gjxA18 LYS 65 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 1gjxA18 LYS 65 HD2 0.01 0.00 0.13 -0.04 1.69 1.79 1gjxA18 LYS 65 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1gjxA18 LYS 65 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1gjxA18 LYS 65 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 1gjxA18 ILE 66 H -0.01 0.32 0.20 -0.55 8.25 8.21 1gjxA18 ILE 66 HA -0.01 0.26 0.77 -0.75 4.18 4.44 1gjxA18 ILE 66 HB -0.02 0.02 -0.24 -0.04 1.89 1.61 1gjxA18 ILE 66 HG12 -0.02 -0.05 -0.03 -0.04 1.49 1.35 1gjxA18 ILE 66 HG13 -0.01 -0.10 0.06 -0.04 1.21 1.11 1gjxA18 ILE 66 HG23 -0.04 -0.05 -0.15 -0.04 0.93 0.66 1gjxA18 ILE 66 HD13 -0.01 0.03 -0.13 -0.04 0.88 0.73 1gjxA18 SER 67 H -0.02 0.11 -0.03 -0.55 8.46 7.97 1gjxA18 SER 67 HA -0.03 -0.01 0.67 -0.75 4.49 4.37 1gjxA18 SER 67 HB2 -0.00 0.15 0.18 -0.04 3.95 4.23 1gjxA18 SER 67 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 1gjxA18 GLU 68 H -0.05 0.03 -0.02 -0.55 8.60 8.02 1gjxA18 GLU 68 HA -0.03 0.02 0.31 -0.75 4.29 3.83 1gjxA18 GLU 68 HB2 -0.03 0.08 -0.24 -0.04 2.09 1.87 1gjxA18 GLU 68 HB3 -0.03 0.06 0.12 -0.04 1.99 2.10 1gjxA18 GLU 68 HG2 -0.07 0.08 0.04 -0.04 2.34 2.35 1gjxA18 GLU 68 HG3 -0.10 0.11 -0.05 -0.04 2.34 2.25 1gjxA18 GLY 69 H -0.02 -0.20 -0.28 -0.55 8.43 7.38 1gjxA18 GLY 69 HA2 -0.01 0.30 0.76 -0.51 4.01 4.56 1gjxA18 GLY 69 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 1gjxA18 GLY 70 H -0.01 -0.06 0.04 -0.55 8.43 7.86 1gjxA18 GLY 70 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 1gjxA18 GLY 70 HA3 -0.01 0.34 0.87 -0.51 4.01 4.70 1gjxA18 LEU 71 H -0.01 0.00 0.01 -0.55 8.37 7.83 1gjxA18 LEU 71 HA -0.00 0.16 0.19 -0.75 4.35 3.95 1gjxA18 LEU 71 HB2 -0.00 -0.01 -0.10 -0.04 1.64 1.48 1gjxA18 LEU 71 HB3 -0.00 0.14 -0.15 -0.04 1.64 1.59 1gjxA18 LEU 71 HG -0.00 0.01 0.02 -0.04 1.64 1.62 1gjxA18 LEU 71 HD13 -0.00 -0.01 -0.23 -0.04 0.93 0.65 1gjxA18 LEU 71 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 1gjxA18 ILE 72 H -0.01 -0.19 -0.11 -0.55 8.25 7.39 1gjxA18 ILE 72 HA -0.01 0.36 0.39 -0.75 4.18 4.18 1gjxA18 ILE 72 HB -0.01 -0.14 0.02 -0.04 1.89 1.73 1gjxA18 ILE 72 HG12 -0.01 0.09 0.05 -0.04 1.49 1.58 1gjxA18 ILE 72 HG13 -0.01 0.09 0.04 -0.04 1.21 1.29 1gjxA18 ILE 72 HG23 -0.01 -0.05 -0.16 -0.04 0.93 0.67 1gjxA18 ILE 72 HD13 -0.01 -0.04 0.03 -0.04 0.88 0.82 1gjxA18 VAL 73 H -0.00 0.05 0.03 -0.55 8.24 7.76 1gjxA18 VAL 73 HA -0.00 0.25 0.75 -0.75 4.13 4.38 1gjxA18 VAL 73 HB -0.00 0.13 0.05 -0.04 2.12 2.26 1gjxA18 VAL 73 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.72 1gjxA18 VAL 73 HG23 -0.00 -0.04 -0.09 -0.04 0.95 0.78 1gjxA18 VAL 74 H -0.00 0.22 0.20 -0.55 8.24 8.10 1gjxA18 VAL 74 HA -0.00 0.18 1.12 -0.75 4.13 4.67 1gjxA18 VAL 74 HB -0.00 -0.20 0.20 -0.04 2.12 2.08 1gjxA18 VAL 74 HG13 -0.00 0.03 0.01 -0.04 0.97 0.97 1gjxA18 VAL 74 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.79 1gjxA18 VAL 75 H -0.00 0.68 0.29 -0.55 8.24 8.66 1gjxA18 VAL 75 HA -0.00 0.34 1.01 -0.75 4.13 4.73 1gjxA18 VAL 75 HB -0.00 -0.29 -0.16 -0.04 2.12 1.63 1gjxA18 VAL 75 HG13 -0.00 0.00 -0.46 -0.04 0.97 0.47 1gjxA18 VAL 75 HG23 -0.00 0.01 -0.24 -0.04 0.95 0.68 1gjxA18 GLU 76 H -0.00 0.14 0.26 -0.55 8.60 8.45 1gjxA18 GLU 76 HA -0.00 0.19 0.72 -0.75 4.29 4.45 1gjxA18 GLU 76 HB2 -0.00 0.01 0.27 -0.04 2.09 2.33 1gjxA18 GLU 76 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 1gjxA18 GLU 76 HG2 -0.00 0.06 0.10 -0.04 2.34 2.45 1gjxA18 GLU 76 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 1gjxA18 ALA 77 H -0.00 -0.20 -0.17 -0.55 8.40 7.49 1gjxA18 ALA 77 HA -0.00 -0.24 -0.26 -0.75 4.34 3.08 1gjxA18 ALA 77 HB3 -0.00 0.04 -0.30 -0.04 1.41 1.11 1gjxA18 GLU 78 H -0.00 -0.28 0.09 -0.55 8.60 7.86 1gjxA18 GLU 78 HA -0.00 -0.05 0.46 -0.75 4.29 3.95 1gjxA18 GLU 78 HB2 -0.00 0.07 0.30 -0.04 2.09 2.42 1gjxA18 GLU 78 HB3 -0.00 -0.00 0.09 -0.04 1.99 2.03 1gjxA18 GLU 78 HG2 -0.00 -0.10 -0.13 -0.04 2.34 2.07 1gjxA18 GLU 78 HG3 -0.00 0.10 -0.61 -0.04 2.34 1.79 1gjxA18 GLY 79 H -0.00 0.58 0.17 -0.55 8.43 8.63 1gjxA18 GLY 79 HA2 -0.00 0.19 0.91 -0.51 4.01 4.60 1gjxA18 GLY 79 HA3 -0.00 -0.17 0.34 -0.51 4.01 3.67 1gjxA18 THR 80 H -0.00 0.03 0.09 -0.55 8.28 7.86 1gjxA18 THR 80 HA -0.00 0.16 0.51 -0.75 4.39 4.31 1gjxA18 THR 80 HB -0.00 0.01 0.21 -0.04 4.32 4.50 1gjxA18 THR 80 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.08 1gjxA18 ALA 81 H -0.00 0.06 0.02 -0.55 8.40 7.93 1gjxA18 ALA 81 HA -0.00 0.21 0.39 -0.75 4.34 4.19 1gjxA18 ALA 81 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37