============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 3 1.000 29.876 -12.840 15.454 -99.200 -91.000 PHE 7 1.000 24.769 -12.007 1.770 -99.200 -91.000 TYR 21 0.840 29.298 3.696 10.923 -99.200 -91.000 PHE 55 1.000 19.441 -7.696 -4.664 -99.200 -91.000 PHE 64 1.000 21.698 -4.455 -18.591 -99.200 -91.000 TYR 67 0.840 18.961 0.406 -5.572 -99.200 -91.000 PHE 78 1.000 40.499 5.519 13.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz7A9 MET 1 HA 0.01 -0.07 0.13 -0.75 4.52 3.83 2jz7A9 MET 1 HB2 0.02 0.07 -0.17 -0.04 2.15 2.02 2jz7A9 MET 1 HB3 0.03 -0.12 0.02 -0.04 2.03 1.92 2jz7A9 MET 1 HG2 0.01 -0.00 0.01 -0.04 2.63 2.60 2jz7A9 MET 1 HG3 0.01 0.05 -0.00 -0.04 2.56 2.57 2jz7A9 MET 1 HE3 0.02 -0.01 0.03 -0.04 2.10 2.09 2jz7A9 ILE 2 H 0.04 0.04 0.05 -0.55 8.25 7.83 2jz7A9 ILE 2 HA 0.03 0.12 0.54 -0.75 4.18 4.12 2jz7A9 ILE 2 HB 0.09 -0.09 0.17 -0.04 1.89 2.01 2jz7A9 ILE 2 HG12 0.03 -0.02 0.10 -0.04 1.49 1.56 2jz7A9 ILE 2 HG13 0.03 -0.00 0.04 -0.04 1.21 1.24 2jz7A9 ILE 2 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.92 2jz7A9 ILE 2 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 2jz7A9 PHE 3 H 0.17 0.03 0.05 -0.55 8.34 8.04 2jz7A9 PHE 3 HA -0.00 0.06 0.66 -0.75 4.62 4.58 2jz7A9 PHE 3 HB2 -0.01 -0.08 0.11 -0.04 3.15 3.13 2jz7A9 PHE 3 HB3 -0.01 0.01 0.13 -0.04 3.06 3.16 2jz7A9 PHE 3 HD2 -0.00 -0.01 -0.03 -0.04 7.28 7.20 2jz7A9 PHE 3 HE2 -0.00 -0.04 0.01 -0.04 7.38 7.31 2jz7A9 PHE 3 HZ 0.00 -0.04 -0.00 -0.04 7.32 7.23 2jz7A9 GLU 4 H -0.42 0.09 0.13 -0.55 8.60 7.85 2jz7A9 GLU 4 HA -0.09 0.10 0.35 -0.75 4.29 3.90 2jz7A9 GLU 4 HB2 -0.27 -0.05 0.01 -0.04 2.09 1.74 2jz7A9 GLU 4 HB3 -0.12 0.00 0.08 -0.04 1.99 1.91 2jz7A9 GLU 4 HG2 -0.08 0.08 -0.03 -0.04 2.34 2.27 2jz7A9 GLU 4 HG3 -0.15 0.05 0.06 -0.04 2.34 2.26 2jz7A9 ASP 5 H -0.05 0.09 0.13 -0.55 8.40 8.02 2jz7A9 ASP 5 HA 0.04 0.11 0.62 -0.75 4.63 4.65 2jz7A9 ASP 5 HB2 0.05 0.18 -0.04 -0.04 2.71 2.86 2jz7A9 ASP 5 HB3 0.03 0.03 0.09 -0.04 2.70 2.80 2jz7A9 LYS 6 H 0.06 0.16 0.18 -0.55 8.42 8.27 2jz7A9 LYS 6 HA 0.02 0.05 0.67 -0.75 4.32 4.30 2jz7A9 LYS 6 HB2 0.05 -0.01 0.07 -0.04 1.87 1.94 2jz7A9 LYS 6 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.74 2jz7A9 LYS 6 HG2 -0.04 0.01 -0.10 -0.04 1.46 1.29 2jz7A9 LYS 6 HG3 0.12 0.05 0.07 -0.04 1.46 1.66 2jz7A9 LYS 6 HD2 0.36 0.01 0.00 -0.04 1.69 2.02 2jz7A9 LYS 6 HD3 0.13 -0.03 -0.00 -0.04 1.68 1.74 2jz7A9 LYS 6 HE2 0.11 -0.02 -0.03 -0.04 2.99 3.02 2jz7A9 LYS 6 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.96 2jz7A9 PHE 7 H 0.13 0.12 0.15 -0.55 8.34 8.19 2jz7A9 PHE 7 HA -0.02 0.26 0.74 -0.75 4.62 4.85 2jz7A9 PHE 7 HB2 -0.03 0.05 -0.01 -0.04 3.15 3.11 2jz7A9 PHE 7 HB3 -0.03 -0.04 0.13 -0.04 3.06 3.07 2jz7A9 PHE 7 HD2 -0.04 0.05 -0.13 -0.04 7.28 7.12 2jz7A9 PHE 7 HE2 -0.07 -0.04 -0.12 -0.04 7.38 7.11 2jz7A9 PHE 7 HZ -0.14 -0.04 -0.09 -0.04 7.32 7.00 2jz7A9 ILE 8 H -0.57 0.37 0.30 -0.55 8.25 7.80 2jz7A9 ILE 8 HA -0.20 0.14 0.83 -0.75 4.18 4.20 2jz7A9 ILE 8 HB -0.15 -0.03 -0.11 -0.04 1.89 1.56 2jz7A9 ILE 8 HG12 -0.05 0.05 -0.21 -0.04 1.49 1.25 2jz7A9 ILE 8 HG13 -0.07 -0.00 -0.74 -0.04 1.21 0.36 2jz7A9 ILE 8 HG23 -0.08 -0.01 -0.19 -0.04 0.93 0.61 2jz7A9 ILE 8 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 2jz7A9 ILE 9 H -0.16 0.24 0.09 -0.55 8.25 7.88 2jz7A9 ILE 9 HA -0.19 0.26 1.01 -0.75 4.18 4.52 2jz7A9 ILE 9 HB -0.19 -0.01 -0.10 -0.04 1.89 1.55 2jz7A9 ILE 9 HG12 0.11 -0.02 -0.07 -0.04 1.49 1.46 2jz7A9 ILE 9 HG13 -0.12 0.01 0.10 -0.04 1.21 1.15 2jz7A9 ILE 9 HG23 0.03 -0.01 0.01 -0.04 0.93 0.92 2jz7A9 ILE 9 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.71 2jz7A9 THR 10 H -0.04 0.45 0.25 -0.55 8.28 8.39 2jz7A9 THR 10 HA -0.01 0.23 0.87 -0.75 4.39 4.73 2jz7A9 THR 10 HB -0.03 0.10 -0.18 -0.04 4.32 4.17 2jz7A9 THR 10 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 2jz7A9 THR 11 H -0.00 0.35 0.06 -0.55 8.28 8.14 2jz7A9 THR 11 HA -0.01 -0.06 0.92 -0.75 4.39 4.48 2jz7A9 THR 11 HB -0.02 0.11 0.11 -0.04 4.32 4.48 2jz7A9 THR 11 HG23 -0.07 -0.03 0.01 -0.04 1.22 1.09 2jz7A9 ALA 12 H -0.01 0.07 0.14 -0.55 8.40 8.05 2jz7A9 ALA 12 HA -0.00 0.01 0.38 -0.75 4.34 3.97 2jz7A9 ALA 12 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2jz7A9 ASP 13 H -0.00 -0.23 0.05 -0.55 8.40 7.66 2jz7A9 ASP 13 HA -0.00 0.13 0.51 -0.75 4.63 4.51 2jz7A9 ASP 13 HB2 -0.00 0.16 -0.30 -0.04 2.71 2.52 2jz7A9 ASP 13 HB3 -0.01 -0.10 -0.15 -0.04 2.70 2.40 2jz7A9 GLU 14 H -0.00 -0.29 0.08 -0.55 8.60 7.84 2jz7A9 GLU 14 HA -0.00 -0.03 0.31 -0.75 4.29 3.82 2jz7A9 GLU 14 HB2 -0.00 0.28 -0.11 -0.04 2.09 2.21 2jz7A9 GLU 14 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.97 2jz7A9 GLU 14 HG2 -0.00 -0.20 -0.22 -0.04 2.34 1.89 2jz7A9 GLU 14 HG3 0.00 0.08 -0.11 -0.04 2.34 2.27 2jz7A9 ILE 15 H -0.00 0.08 -0.03 -0.55 8.25 7.74 2jz7A9 ILE 15 HA -0.00 0.25 0.75 -0.75 4.18 4.42 2jz7A9 ILE 15 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 2jz7A9 ILE 15 HG12 -0.01 0.18 -0.38 -0.04 1.49 1.23 2jz7A9 ILE 15 HG13 -0.01 -0.23 -0.53 -0.04 1.21 0.40 2jz7A9 ILE 15 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.84 2jz7A9 ILE 15 HD13 -0.03 -0.00 -0.19 -0.04 0.88 0.62 2jz7A9 PRO 16 HA 0.00 0.02 0.42 -0.51 4.44 4.38 2jz7A9 PRO 16 HB2 0.00 0.06 -0.05 -0.04 2.28 2.24 2jz7A9 PRO 16 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2jz7A9 PRO 16 HG2 -0.00 0.06 0.02 -0.04 2.03 2.07 2jz7A9 PRO 16 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 2jz7A9 PRO 16 HD2 -0.00 0.19 0.04 -0.04 3.68 3.87 2jz7A9 PRO 16 HD3 -0.00 0.07 -0.27 -0.04 3.65 3.41 2jz7A9 GLY 17 H 0.00 0.12 0.15 -0.55 8.43 8.15 2jz7A9 GLY 17 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 2jz7A9 GLY 17 HA3 0.00 0.18 0.66 -0.51 4.01 4.34 2jz7A9 LEU 18 H 0.00 0.18 -0.19 -0.55 8.37 7.82 2jz7A9 LEU 18 HA 0.00 0.12 0.80 -0.75 4.35 4.53 2jz7A9 LEU 18 HB2 0.00 0.16 -0.04 -0.04 1.64 1.72 2jz7A9 LEU 18 HB3 0.01 -0.02 -0.16 -0.04 1.64 1.43 2jz7A9 LEU 18 HG 0.00 0.03 -0.48 -0.04 1.64 1.15 2jz7A9 LEU 18 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 2jz7A9 LEU 18 HD23 0.00 0.04 0.02 -0.04 0.89 0.91 2jz7A9 GLN 19 H 0.01 0.16 0.07 -0.55 8.47 8.16 2jz7A9 GLN 19 HA 0.02 0.07 0.64 -0.75 4.36 4.34 2jz7A9 GLN 19 HB2 0.04 0.09 0.01 -0.04 2.15 2.25 2jz7A9 GLN 19 HB3 0.02 -0.00 0.04 -0.04 2.02 2.03 2jz7A9 GLN 19 HG2 0.01 -0.05 0.17 -0.04 2.40 2.49 2jz7A9 GLN 19 HG3 0.02 -0.08 0.16 -0.04 2.39 2.45 2jz7A9 GLN 19 HE21 0.01 0.18 -0.16 -0.04 6.97 6.95 2jz7A9 GLN 19 HE22 -0.01 -0.01 -0.19 -0.04 7.69 7.44 2jz7A9 LEU 20 H 0.03 0.15 0.18 -0.55 8.37 8.18 2jz7A9 LEU 20 HA 0.05 0.10 0.59 -0.75 4.35 4.34 2jz7A9 LEU 20 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 2jz7A9 LEU 20 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 2jz7A9 LEU 20 HG 0.01 0.09 0.01 -0.04 1.64 1.71 2jz7A9 LEU 20 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 2jz7A9 LEU 20 HD23 0.01 -0.01 -0.44 -0.04 0.89 0.41 2jz7A9 TYR 21 H 0.14 0.02 0.33 -0.55 8.29 8.22 2jz7A9 TYR 21 HA -0.00 0.16 0.88 -0.75 4.56 4.85 2jz7A9 TYR 21 HB2 -0.01 0.16 0.08 -0.04 3.06 3.25 2jz7A9 TYR 21 HB3 -0.01 -0.15 0.08 -0.04 2.98 2.87 2jz7A9 TYR 21 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.98 2jz7A9 TYR 21 HE2 -0.01 0.02 0.03 -0.04 6.85 6.86 2jz7A9 SER 22 H -0.90 0.17 0.19 -0.55 8.46 7.37 2jz7A9 SER 22 HA -0.08 0.18 0.85 -0.75 4.49 4.69 2jz7A9 SER 22 HB2 -0.17 -0.00 0.05 -0.04 3.95 3.79 2jz7A9 SER 22 HB3 -0.12 0.01 0.10 -0.04 3.93 3.88 2jz7A9 LEU 23 H 0.02 0.68 0.40 -0.55 8.37 8.93 2jz7A9 LEU 23 HA 0.09 0.15 0.79 -0.75 4.35 4.63 2jz7A9 LEU 23 HB2 0.06 0.03 -0.22 -0.04 1.64 1.46 2jz7A9 LEU 23 HB3 0.06 -0.00 0.04 -0.04 1.64 1.70 2jz7A9 LEU 23 HG 0.23 -0.08 -0.46 -0.04 1.64 1.29 2jz7A9 LEU 23 HD13 0.06 0.00 -0.30 -0.04 0.93 0.66 2jz7A9 LEU 23 HD23 0.10 0.02 -0.03 -0.04 0.89 0.94 2jz7A9 GLY 24 H 0.00 0.02 0.12 -0.55 8.43 8.02 2jz7A9 GLY 24 HA2 0.01 0.01 0.30 -0.51 4.01 3.83 2jz7A9 GLY 24 HA3 0.02 0.26 0.94 -0.51 4.01 4.72 2jz7A9 ILE 25 H 0.03 0.23 0.22 -0.55 8.25 8.17 2jz7A9 ILE 25 HA 0.05 0.13 1.10 -0.75 4.18 4.71 2jz7A9 ILE 25 HB 0.03 -0.07 -0.06 -0.04 1.89 1.75 2jz7A9 ILE 25 HG12 0.08 -0.02 -0.02 -0.04 1.49 1.49 2jz7A9 ILE 25 HG13 0.11 0.20 0.09 -0.04 1.21 1.56 2jz7A9 ILE 25 HG23 0.04 0.01 -0.13 -0.04 0.93 0.81 2jz7A9 ILE 25 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.84 2jz7A9 ALA 26 H 0.08 0.67 0.39 -0.55 8.40 8.99 2jz7A9 ALA 26 HA 0.05 0.18 0.90 -0.75 4.34 4.71 2jz7A9 ALA 26 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.35 2jz7A9 SER 27 H 0.05 0.27 0.21 -0.55 8.46 8.44 2jz7A9 SER 27 HA 0.13 0.27 0.91 -0.75 4.49 5.04 2jz7A9 SER 27 HB2 0.07 0.00 0.07 -0.04 3.95 4.06 2jz7A9 SER 27 HB3 0.07 0.02 -0.18 -0.04 3.93 3.79 2jz7A9 THR 28 H 0.09 0.61 0.33 -0.55 8.28 8.76 2jz7A9 THR 28 HA 0.02 0.09 0.67 -0.75 4.39 4.42 2jz7A9 THR 28 HB -0.00 -0.01 -0.09 -0.04 4.32 4.18 2jz7A9 THR 28 HG23 0.01 0.00 -0.33 -0.04 1.22 0.87 2jz7A9 ILE 29 H -0.00 0.25 0.10 -0.55 8.25 8.05 2jz7A9 ILE 29 HA -0.05 0.12 0.80 -0.75 4.18 4.30 2jz7A9 ILE 29 HB 0.05 -0.01 0.11 -0.04 1.89 2.00 2jz7A9 ILE 29 HG12 0.05 -0.14 -0.47 -0.04 1.49 0.89 2jz7A9 ILE 29 HG13 0.07 0.02 -0.06 -0.04 1.21 1.20 2jz7A9 ILE 29 HG23 0.20 0.03 -0.07 -0.04 0.93 1.05 2jz7A9 ILE 29 HD13 0.11 0.02 0.05 -0.04 0.88 1.02 2jz7A9 SER 30 H -0.56 0.21 -0.06 -0.55 8.46 7.50 2jz7A9 SER 30 HA -0.29 0.07 0.32 -0.75 4.49 3.84 2jz7A9 SER 30 HB2 -0.15 -0.06 -0.27 -0.04 3.95 3.43 2jz7A9 SER 30 HB3 -0.13 -0.11 0.22 -0.04 3.93 3.87 2jz7A9 ASP 31 H -0.20 0.27 0.14 -0.55 8.40 8.06 2jz7A9 ASP 31 HA -0.27 0.16 0.60 -0.75 4.63 4.37 2jz7A9 ASP 31 HB2 0.02 -0.06 0.12 -0.04 2.71 2.74 2jz7A9 ASP 31 HB3 0.04 0.14 -0.09 -0.04 2.70 2.75 2jz7A9 ASN 32 H -0.02 0.18 0.07 -0.55 8.53 8.21 2jz7A9 ASN 32 HA 0.00 -0.01 0.45 -0.75 4.76 4.45 2jz7A9 ASN 32 HB2 -0.01 0.06 -0.38 -0.04 2.88 2.50 2jz7A9 ASN 32 HB3 -0.02 -0.01 0.35 -0.04 2.79 3.06 2jz7A9 ASN 32 HD21 -0.01 0.08 -0.01 -0.04 7.03 7.05 2jz7A9 ASN 32 HD22 -0.00 0.05 -0.00 -0.04 7.74 7.74 2jz7A9 VAL 33 H 0.02 0.20 0.14 -0.55 8.24 8.05 2jz7A9 VAL 33 HA 0.06 0.14 0.38 -0.75 4.13 3.96 2jz7A9 VAL 33 HB 0.09 0.04 0.05 -0.04 2.12 2.26 2jz7A9 VAL 33 HG13 0.02 0.02 0.07 -0.04 0.97 1.04 2jz7A9 VAL 33 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.89 2jz7A9 ASP 34 H 0.03 0.09 -0.07 -0.55 8.40 7.90 2jz7A9 ASP 34 HA 0.02 0.09 0.37 -0.75 4.63 4.37 2jz7A9 ASP 34 HB2 -0.00 0.09 0.00 -0.04 2.71 2.75 2jz7A9 ASP 34 HB3 0.02 0.04 0.09 -0.04 2.70 2.80 2jz7A9 GLU 35 H -0.00 0.07 -0.54 -0.55 8.60 7.58 2jz7A9 GLU 35 HA -0.03 0.10 0.49 -0.75 4.29 4.10 2jz7A9 GLU 35 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.04 2jz7A9 GLU 35 HB3 -0.03 0.24 0.09 -0.04 1.99 2.25 2jz7A9 GLU 35 HG2 -0.03 -0.01 -0.10 -0.04 2.34 2.16 2jz7A9 GLU 35 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.29 2jz7A9 ILE 36 H -0.00 0.31 -0.24 -0.55 8.25 7.77 2jz7A9 ILE 36 HA -0.02 0.05 0.31 -0.75 4.18 3.76 2jz7A9 ILE 36 HB 0.09 0.05 0.09 -0.04 1.89 2.07 2jz7A9 ILE 36 HG12 -0.02 -0.02 -0.23 -0.04 1.49 1.18 2jz7A9 ILE 36 HG13 -0.04 0.11 -0.17 -0.04 1.21 1.08 2jz7A9 ILE 36 HG23 0.12 -0.01 -0.24 -0.04 0.93 0.75 2jz7A9 ILE 36 HD13 -0.01 -0.02 -0.35 -0.04 0.88 0.46 2jz7A9 VAL 37 H -0.02 0.49 -0.26 -0.55 8.24 7.90 2jz7A9 VAL 37 HA -0.36 0.01 0.31 -0.75 4.13 3.33 2jz7A9 VAL 37 HB -0.06 0.12 0.10 -0.04 2.12 2.24 2jz7A9 VAL 37 HG13 -0.09 -0.00 -0.14 -0.04 0.97 0.69 2jz7A9 VAL 37 HG23 -0.14 0.02 -0.03 -0.04 0.95 0.75 2jz7A9 GLU 38 H -0.07 0.38 -0.25 -0.55 8.60 8.11 2jz7A9 GLU 38 HA -0.13 -0.00 0.37 -0.75 4.29 3.76 2jz7A9 GLU 38 HB2 -0.07 0.03 0.12 -0.04 2.09 2.12 2jz7A9 GLU 38 HB3 -0.06 0.11 0.09 -0.04 1.99 2.09 2jz7A9 GLU 38 HG2 -0.07 0.00 -0.14 -0.04 2.34 2.09 2jz7A9 GLU 38 HG3 -0.10 -0.03 0.04 -0.04 2.34 2.21 2jz7A9 ASN 39 H -0.06 0.47 -0.35 -0.55 8.53 8.05 2jz7A9 ASN 39 HA -0.04 0.02 0.36 -0.75 4.76 4.34 2jz7A9 ASN 39 HB2 -0.04 0.10 0.13 -0.04 2.88 3.04 2jz7A9 ASN 39 HB3 -0.02 -0.02 -0.03 -0.04 2.79 2.68 2jz7A9 ASN 39 HD21 -0.03 -0.00 0.00 -0.04 7.03 6.96 2jz7A9 ASN 39 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 2jz7A9 LEU 40 H -0.08 0.56 -0.21 -0.55 8.37 8.09 2jz7A9 LEU 40 HA -0.02 0.04 0.39 -0.75 4.35 4.00 2jz7A9 LEU 40 HB2 -0.14 0.08 0.07 -0.04 1.64 1.61 2jz7A9 LEU 40 HB3 -0.05 -0.07 -0.11 -0.04 1.64 1.37 2jz7A9 LEU 40 HG -0.07 0.20 -0.08 -0.04 1.64 1.65 2jz7A9 LEU 40 HD13 -0.14 -0.03 -0.23 -0.04 0.93 0.48 2jz7A9 LEU 40 HD23 0.01 -0.00 -0.28 -0.04 0.89 0.57 2jz7A9 ARG 41 H -0.09 0.72 -0.07 -0.55 8.46 8.47 2jz7A9 ARG 41 HA 0.01 -0.04 0.31 -0.75 4.34 3.87 2jz7A9 ARG 41 HB2 -0.38 0.01 0.05 -0.04 1.90 1.54 2jz7A9 ARG 41 HB3 -0.22 0.11 0.14 -0.04 1.80 1.79 2jz7A9 ARG 41 HG2 -0.29 0.01 -0.25 -0.04 1.67 1.10 2jz7A9 ARG 41 HG3 -0.91 -0.03 -0.03 -0.04 1.67 0.66 2jz7A9 ARG 41 HD2 -0.32 0.01 -0.04 -0.04 3.22 2.83 2jz7A9 ARG 41 HD3 -0.40 0.02 -0.06 -0.04 3.22 2.74 2jz7A9 LYS 42 H -0.09 0.61 -0.19 -0.55 8.42 8.20 2jz7A9 LYS 42 HA -0.06 -0.01 0.34 -0.75 4.32 3.84 2jz7A9 LYS 42 HB2 -0.06 0.04 0.10 -0.04 1.87 1.91 2jz7A9 LYS 42 HB3 -0.04 0.09 0.02 -0.04 1.79 1.82 2jz7A9 LYS 42 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.41 2jz7A9 LYS 42 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 2jz7A9 LYS 42 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.59 2jz7A9 LYS 42 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2jz7A9 LYS 42 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2jz7A9 LYS 42 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 2jz7A9 GLN 43 H -0.02 0.33 -0.50 -0.55 8.47 7.73 2jz7A9 GLN 43 HA -0.00 0.04 0.50 -0.75 4.36 4.15 2jz7A9 GLN 43 HB2 -0.00 0.05 0.11 -0.04 2.15 2.26 2jz7A9 GLN 43 HB3 0.01 0.04 0.15 -0.04 2.02 2.17 2jz7A9 GLN 43 HG2 0.02 -0.07 -0.02 -0.04 2.40 2.28 2jz7A9 GLN 43 HG3 0.02 -0.02 -0.18 -0.04 2.39 2.16 2jz7A9 GLN 43 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 2jz7A9 GLN 43 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 2jz7A9 VAL 44 H 0.02 0.73 -0.00 -0.55 8.24 8.44 2jz7A9 VAL 44 HA 0.04 0.05 0.48 -0.75 4.13 3.95 2jz7A9 VAL 44 HB 0.13 0.05 0.04 -0.04 2.12 2.30 2jz7A9 VAL 44 HG13 0.10 -0.03 -0.36 -0.04 0.97 0.63 2jz7A9 VAL 44 HG23 0.05 -0.00 -0.17 -0.04 0.95 0.79 2jz7A9 LYS 45 H 0.02 0.85 0.10 -0.55 8.42 8.83 2jz7A9 LYS 45 HA 0.03 0.02 0.23 -0.75 4.32 3.85 2jz7A9 LYS 45 HB2 -0.06 0.05 0.02 -0.04 1.87 1.83 2jz7A9 LYS 45 HB3 -0.04 0.03 -0.06 -0.04 1.79 1.68 2jz7A9 LYS 45 HG2 -0.05 -0.02 -0.06 -0.04 1.46 1.29 2jz7A9 LYS 45 HG3 -0.02 0.01 0.06 -0.04 1.46 1.47 2jz7A9 LYS 45 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 2jz7A9 LYS 45 HD3 -0.14 -0.05 -0.06 -0.04 1.68 1.39 2jz7A9 LYS 45 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2jz7A9 LYS 45 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2jz7A9 ALA 46 H -0.00 0.25 -0.82 -0.55 8.40 7.29 2jz7A9 ALA 46 HA -0.00 0.03 0.49 -0.75 4.34 4.10 2jz7A9 ALA 46 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2jz7A9 LYS 47 H 0.02 0.31 -0.23 -0.55 8.42 7.96 2jz7A9 LYS 47 HA 0.01 0.09 0.62 -0.75 4.32 4.30 2jz7A9 LYS 47 HB2 0.03 -0.02 0.17 -0.04 1.87 2.01 2jz7A9 LYS 47 HB3 0.03 -0.07 0.11 -0.04 1.79 1.82 2jz7A9 LYS 47 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 2jz7A9 LYS 47 HG3 0.02 0.19 0.06 -0.04 1.46 1.68 2jz7A9 LYS 47 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2jz7A9 LYS 47 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.57 2jz7A9 LYS 47 HE2 0.03 0.09 0.05 -0.04 2.99 3.12 2jz7A9 LYS 47 HE3 0.02 -0.01 0.04 -0.04 2.99 3.01 2jz7A9 GLY 48 H 0.02 0.26 -0.65 -0.55 8.43 7.51 2jz7A9 GLY 48 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 2jz7A9 GLY 48 HA3 0.02 -0.00 0.30 -0.51 4.01 3.82 2jz7A9 GLY 49 H 0.04 0.24 -0.41 -0.55 8.43 7.76 2jz7A9 GLY 49 HA2 0.04 0.12 0.33 -0.51 4.01 4.00 2jz7A9 GLY 49 HA3 0.04 -0.16 0.24 -0.51 4.01 3.62 2jz7A9 MET 50 H 0.02 0.20 0.33 -0.55 8.47 8.47 2jz7A9 MET 50 HA 0.03 0.25 0.90 -0.75 4.52 4.95 2jz7A9 MET 50 HB2 0.02 -0.07 0.07 -0.04 2.15 2.13 2jz7A9 MET 50 HB3 -0.00 -0.09 0.13 -0.04 2.03 2.02 2jz7A9 MET 50 HG2 -0.01 0.10 -0.04 -0.04 2.63 2.64 2jz7A9 MET 50 HG3 0.01 -0.04 -0.03 -0.04 2.56 2.46 2jz7A9 MET 50 HE3 -0.00 -0.01 -0.14 -0.04 2.10 1.91 2jz7A9 GLY 51 H -0.04 0.14 0.28 -0.55 8.43 8.26 2jz7A9 GLY 51 HA2 -0.33 0.01 0.43 -0.51 4.01 3.60 2jz7A9 GLY 51 HA3 -0.30 0.22 0.50 -0.51 4.01 3.93 2jz7A9 LEU 52 H -0.33 0.26 0.25 -0.55 8.37 8.00 2jz7A9 LEU 52 HA -0.04 0.20 0.83 -0.75 4.35 4.59 2jz7A9 LEU 52 HB2 -0.15 -0.04 0.14 -0.04 1.64 1.54 2jz7A9 LEU 52 HB3 0.01 0.01 -0.03 -0.04 1.64 1.58 2jz7A9 LEU 52 HG -0.15 -0.01 -0.11 -0.04 1.64 1.32 2jz7A9 LEU 52 HD13 -0.00 0.04 -0.16 -0.04 0.93 0.77 2jz7A9 LEU 52 HD23 -0.01 0.04 -0.34 -0.04 0.89 0.53 2jz7A9 ILE 53 H 0.00 0.24 0.24 -0.55 8.25 8.18 2jz7A9 ILE 53 HA -0.01 0.15 0.95 -0.75 4.18 4.53 2jz7A9 ILE 53 HB -0.00 -0.07 0.06 -0.04 1.89 1.83 2jz7A9 ILE 53 HG12 0.02 -0.08 0.18 -0.04 1.49 1.57 2jz7A9 ILE 53 HG13 0.02 0.01 -0.27 -0.04 1.21 0.93 2jz7A9 ILE 53 HG23 -0.01 0.06 -0.12 -0.04 0.93 0.82 2jz7A9 ILE 53 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 2jz7A9 ALA 54 H 0.00 0.28 0.27 -0.55 8.40 8.40 2jz7A9 ALA 54 HA -0.05 -0.11 0.46 -0.75 4.34 3.88 2jz7A9 ALA 54 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2jz7A9 PHE 55 H 0.07 0.04 -0.30 -0.55 8.34 7.60 2jz7A9 PHE 55 HA -0.43 0.42 0.71 -0.75 4.62 4.56 2jz7A9 PHE 55 HB2 -0.14 0.10 0.04 -0.04 3.15 3.10 2jz7A9 PHE 55 HB3 -0.11 -0.09 -0.10 -0.04 3.06 2.72 2jz7A9 PHE 55 HD2 -0.09 0.03 -0.09 -0.04 7.28 7.08 2jz7A9 PHE 55 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.16 2jz7A9 PHE 55 HZ -0.02 -0.03 -0.10 -0.04 7.32 7.12 2jz7A9 ARG 56 H -0.48 -0.09 -0.10 -0.55 8.46 7.24 2jz7A9 ARG 56 HA -1.24 0.02 0.32 -0.75 4.34 2.68 2jz7A9 ARG 56 HB2 -0.26 -0.01 0.02 -0.04 1.90 1.61 2jz7A9 ARG 56 HB3 -0.26 -0.07 0.06 -0.04 1.80 1.49 2jz7A9 ARG 56 HG2 -0.26 -0.01 0.02 -0.04 1.67 1.38 2jz7A9 ARG 56 HG3 -0.14 0.05 0.01 -0.04 1.67 1.56 2jz7A9 ARG 56 HD2 -0.27 -0.08 0.09 -0.04 3.22 2.91 2jz7A9 ARG 56 HD3 -0.36 0.02 -0.00 -0.04 3.22 2.84 2jz7A9 ILE 57 H -0.32 0.05 0.19 -0.55 8.25 7.62 2jz7A9 ILE 57 HA -0.08 0.22 0.45 -0.75 4.18 4.02 2jz7A9 ILE 57 HB -0.03 0.01 0.06 -0.04 1.89 1.89 2jz7A9 ILE 57 HG12 -0.13 -0.05 0.18 -0.04 1.49 1.45 2jz7A9 ILE 57 HG13 -0.05 -0.00 0.10 -0.04 1.21 1.22 2jz7A9 ILE 57 HG23 0.01 0.01 0.14 -0.04 0.93 1.04 2jz7A9 ILE 57 HD13 -0.13 0.03 0.11 -0.04 0.88 0.85 2jz7A9 THR 58 H -0.14 -0.18 -0.75 -0.55 8.28 6.67 2jz7A9 THR 58 HA -0.03 -0.04 0.20 -0.75 4.39 3.77 2jz7A9 THR 58 HB 0.10 0.13 0.07 -0.04 4.32 4.57 2jz7A9 THR 58 HG23 0.07 -0.08 0.05 -0.04 1.22 1.22 2jz7A9 CYS 59 H 0.02 0.15 0.07 -0.55 8.50 8.19 2jz7A9 CYS 59 HA 0.00 0.01 0.39 -0.75 4.58 4.23 2jz7A9 CYS 59 HB2 0.00 -0.02 0.13 -0.04 2.97 3.05 2jz7A9 CYS 59 HB3 0.01 0.03 0.23 -0.04 2.97 3.20 2jz7A9 ALA 60 H 0.01 0.21 0.34 -0.55 8.40 8.41 2jz7A9 ALA 60 HA 0.01 0.18 0.65 -0.75 4.34 4.42 2jz7A9 ALA 60 HB3 0.04 0.02 -0.08 -0.04 1.41 1.34 2jz7A9 ASP 61 H 0.01 0.19 0.19 -0.55 8.40 8.25 2jz7A9 ASP 61 HA 0.01 -0.03 0.36 -0.75 4.63 4.22 2jz7A9 ASP 61 HB2 0.01 -0.05 -0.08 -0.04 2.71 2.54 2jz7A9 ASP 61 HB3 0.01 0.26 -0.06 -0.04 2.70 2.86 2jz7A9 GLY 62 H 0.04 -0.01 -0.70 -0.55 8.43 7.21 2jz7A9 GLY 62 HA2 0.04 0.18 0.37 -0.51 4.01 4.10 2jz7A9 GLY 62 HA3 0.07 0.01 0.19 -0.51 4.01 3.77 2jz7A9 LYS 63 H 0.06 -0.04 -0.31 -0.55 8.42 7.57 2jz7A9 LYS 63 HA 0.05 -0.09 0.27 -0.75 4.32 3.79 2jz7A9 LYS 63 HB2 0.06 0.04 -0.21 -0.04 1.87 1.71 2jz7A9 LYS 63 HB3 0.11 0.23 0.11 -0.04 1.79 2.20 2jz7A9 LYS 63 HG2 0.08 -0.05 0.19 -0.04 1.46 1.64 2jz7A9 LYS 63 HG3 0.04 -0.10 0.08 -0.04 1.46 1.44 2jz7A9 LYS 63 HD2 0.04 0.03 0.03 -0.04 1.69 1.75 2jz7A9 LYS 63 HD3 0.07 0.08 0.07 -0.04 1.68 1.86 2jz7A9 LYS 63 HE2 0.05 -0.06 0.08 -0.04 2.99 3.02 2jz7A9 LYS 63 HE3 0.03 -0.07 0.06 -0.04 2.99 2.97 2jz7A9 PHE 64 H 0.13 -0.03 -0.31 -0.55 8.34 7.58 2jz7A9 PHE 64 HA 0.03 0.12 0.40 -0.75 4.62 4.42 2jz7A9 PHE 64 HB2 0.02 0.21 -0.42 -0.04 3.15 2.91 2jz7A9 PHE 64 HB3 0.02 -0.06 0.09 -0.04 3.06 3.07 2jz7A9 PHE 64 HD2 0.02 0.01 0.19 -0.04 7.28 7.46 2jz7A9 PHE 64 HE2 0.02 -0.09 -0.01 -0.04 7.38 7.26 2jz7A9 PHE 64 HZ 0.01 -0.08 -0.03 -0.04 7.32 7.18 2jz7A9 LEU 65 H 0.04 0.08 0.01 -0.55 8.37 7.96 2jz7A9 LEU 65 HA 0.08 0.18 0.63 -0.75 4.35 4.49 2jz7A9 LEU 65 HB2 0.13 0.18 -0.12 -0.04 1.64 1.79 2jz7A9 LEU 65 HB3 0.11 -0.13 -0.03 -0.04 1.64 1.56 2jz7A9 LEU 65 HG 0.22 0.02 -0.34 -0.04 1.64 1.49 2jz7A9 LEU 65 HD13 0.09 0.01 0.04 -0.04 0.93 1.03 2jz7A9 LEU 65 HD23 0.05 0.00 -0.07 -0.04 0.89 0.84 2jz7A9 GLY 66 H 0.11 0.51 0.27 -0.55 8.43 8.78 2jz7A9 GLY 66 HA2 0.11 0.21 0.85 -0.51 4.01 4.66 2jz7A9 GLY 66 HA3 0.13 -0.05 0.25 -0.51 4.01 3.84 2jz7A9 TYR 67 H -0.14 0.38 0.21 -0.55 8.29 8.19 2jz7A9 TYR 67 HA 0.07 0.23 0.71 -0.75 4.56 4.82 2jz7A9 TYR 67 HB2 0.04 0.02 0.21 -0.04 3.06 3.28 2jz7A9 TYR 67 HB3 0.04 -0.03 -0.14 -0.04 2.98 2.81 2jz7A9 TYR 67 HD2 0.03 -0.09 -0.19 -0.04 7.15 6.86 2jz7A9 TYR 67 HE2 -0.00 -0.00 -0.07 -0.04 6.85 6.74 2jz7A9 GLY 68 H 0.24 0.41 0.30 -0.55 8.43 8.82 2jz7A9 GLY 68 HA2 0.04 0.14 0.42 -0.51 4.01 4.10 2jz7A9 GLY 68 HA3 0.03 0.01 0.41 -0.51 4.01 3.95 2jz7A9 THR 69 H 0.06 0.17 0.24 -0.55 8.28 8.20 2jz7A9 THR 69 HA 0.05 0.17 0.99 -0.75 4.39 4.85 2jz7A9 THR 69 HB 0.03 -0.06 0.16 -0.04 4.32 4.41 2jz7A9 THR 69 HG23 0.01 0.06 -0.03 -0.04 1.22 1.23 2jz7A9 ILE 70 H 0.03 0.50 0.22 -0.55 8.25 8.45 2jz7A9 ILE 70 HA 0.02 0.10 0.69 -0.75 4.18 4.24 2jz7A9 ILE 70 HB 0.04 -0.04 -0.09 -0.04 1.89 1.76 2jz7A9 ILE 70 HG12 0.03 -0.02 -0.21 -0.04 1.49 1.26 2jz7A9 ILE 70 HG13 0.04 -0.06 -0.21 -0.04 1.21 0.94 2jz7A9 ILE 70 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 2jz7A9 ILE 70 HD13 0.03 0.04 -0.22 -0.04 0.88 0.69 2jz7A9 VAL 71 H 0.02 0.13 0.33 -0.55 8.24 8.17 2jz7A9 VAL 71 HA 0.07 0.39 0.96 -0.75 4.13 4.79 2jz7A9 VAL 71 HB 0.04 -0.18 0.16 -0.04 2.12 2.10 2jz7A9 VAL 71 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 2jz7A9 VAL 71 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 2jz7A9 LYS 72 H 0.14 0.14 0.34 -0.55 8.42 8.49 2jz7A9 LYS 72 HA 0.04 0.13 0.71 -0.75 4.32 4.44 2jz7A9 LYS 72 HB2 0.02 0.11 0.00 -0.04 1.87 1.96 2jz7A9 LYS 72 HB3 0.05 0.09 -0.26 -0.04 1.79 1.63 2jz7A9 LYS 72 HG2 0.14 -0.06 -0.15 -0.04 1.46 1.35 2jz7A9 LYS 72 HG3 0.01 -0.04 -0.27 -0.04 1.46 1.12 2jz7A9 LYS 72 HD2 -0.08 0.01 -0.17 -0.04 1.69 1.41 2jz7A9 LYS 72 HD3 -0.03 0.13 -0.13 -0.04 1.68 1.61 2jz7A9 LYS 72 HE2 -0.19 0.02 -0.11 -0.04 2.99 2.67 2jz7A9 LYS 72 HE3 -0.54 -0.04 -0.12 -0.04 2.99 2.24 2jz7A9 ALA 73 H 0.03 0.20 0.12 -0.55 8.40 8.20 2jz7A9 ALA 73 HA 0.03 0.42 1.03 -0.75 4.34 5.06 2jz7A9 ALA 73 HB3 0.01 -0.04 0.10 -0.04 1.41 1.44 2jz7A9 ASP 74 H -0.01 0.35 0.15 -0.55 8.40 8.34 2jz7A9 ASP 74 HA -0.05 0.03 0.35 -0.75 4.63 4.20 2jz7A9 ASP 74 HB2 -0.08 -0.01 -0.50 -0.04 2.71 2.07 2jz7A9 ASP 74 HB3 -0.10 -0.17 0.01 -0.04 2.70 2.39 2jz7A9 GLU 75 H -0.07 0.14 0.15 -0.55 8.60 8.27 2jz7A9 GLU 75 HA -0.04 0.02 0.40 -0.75 4.29 3.92 2jz7A9 GLU 75 HB2 -0.04 -0.07 0.15 -0.04 2.09 2.09 2jz7A9 GLU 75 HB3 -0.06 0.05 0.08 -0.04 1.99 2.02 2jz7A9 GLU 75 HG2 -0.03 0.21 -0.02 -0.04 2.34 2.46 2jz7A9 GLU 75 HG3 -0.02 -0.06 0.09 -0.04 2.34 2.31 2jz7A9 ALA 76 H -0.15 -0.12 -0.38 -0.55 8.40 7.20 2jz7A9 ALA 76 HA -0.29 -0.02 0.21 -0.75 4.34 3.49 2jz7A9 ALA 76 HB3 -0.71 0.04 -0.07 -0.04 1.41 0.63 2jz7A9 GLN 77 H -0.28 0.01 0.08 -0.55 8.47 7.74 2jz7A9 GLN 77 HA -0.08 -0.07 0.38 -0.75 4.36 3.83 2jz7A9 GLN 77 HB2 0.00 -0.04 -0.15 -0.04 2.15 1.91 2jz7A9 GLN 77 HB3 -0.01 0.26 0.01 -0.04 2.02 2.23 2jz7A9 GLN 77 HG2 0.12 0.07 0.09 -0.04 2.40 2.64 2jz7A9 GLN 77 HG3 0.10 -0.08 0.11 -0.04 2.39 2.49 2jz7A9 GLN 77 HE21 0.08 -0.00 0.01 -0.04 6.97 7.02 2jz7A9 GLN 77 HE22 0.05 -0.04 0.00 -0.04 7.69 7.66 2jz7A9 PHE 78 H 0.20 0.03 0.11 -0.55 8.34 8.13 2jz7A9 PHE 78 HA -0.02 -0.02 0.37 -0.75 4.62 4.20 2jz7A9 PHE 78 HB2 -0.00 -0.03 0.12 -0.04 3.15 3.19 2jz7A9 PHE 78 HB3 -0.01 0.13 0.02 -0.04 3.06 3.16 2jz7A9 PHE 78 HD2 -0.00 -0.01 0.06 -0.04 7.28 7.28 2jz7A9 PHE 78 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 2jz7A9 PHE 78 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 2jz7A9 THR 79 H 0.10 0.02 0.11 -0.55 8.28 7.97 2jz7A9 THR 79 HA 0.03 0.16 0.45 -0.75 4.39 4.27 2jz7A9 THR 79 HB 0.04 -0.06 -0.05 -0.04 4.32 4.20 2jz7A9 THR 79 HG23 0.00 -0.05 0.09 -0.04 1.22 1.22 2jz7A9 MET 80 H 0.02 0.08 0.11 -0.55 8.47 8.14 2jz7A9 MET 80 HA 0.03 0.12 0.37 -0.75 4.52 4.28 2jz7A9 MET 80 HB2 0.01 -0.14 0.15 -0.04 2.15 2.13 2jz7A9 MET 80 HB3 0.01 0.04 0.03 -0.04 2.03 2.07 2jz7A9 MET 80 HG2 0.01 0.07 0.05 -0.04 2.63 2.72 2jz7A9 MET 80 HG3 0.01 -0.03 0.13 -0.04 2.56 2.63 2jz7A9 MET 80 HE3 0.00 -0.01 0.04 -0.04 2.10 2.09 2jz7A9 ALA 81 H 0.02 -0.01 -0.12 -0.55 8.40 7.74 2jz7A9 ALA 81 HA 0.02 0.22 0.33 -0.75 4.34 4.15 2jz7A9 ALA 81 HB3 0.01 0.03 -0.08 -0.04 1.41 1.33