============================================================================= 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 25.949 -12.776 15.357 -99.200 -91.000 PHE 7 1.000 24.917 -10.472 0.986 -99.200 -91.000 TYR 21 0.840 27.832 1.451 11.923 -99.200 -91.000 PHE 55 1.000 19.373 -7.869 -5.519 -99.200 -91.000 PHE 64 1.000 16.414 1.351 -18.529 -99.200 -91.000 TYR 67 0.840 19.746 2.036 -5.438 -99.200 -91.000 PHE 78 1.000 33.760 -0.717 18.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz7A4 MET 1 HA 0.05 -0.07 0.17 -0.75 4.52 3.92 2jz7A4 MET 1 HB2 0.13 0.03 -0.08 -0.04 2.15 2.20 2jz7A4 MET 1 HB3 0.07 -0.12 0.09 -0.04 2.03 2.03 2jz7A4 MET 1 HG2 0.06 0.04 0.03 -0.04 2.63 2.72 2jz7A4 MET 1 HG3 0.07 -0.01 0.02 -0.04 2.56 2.59 2jz7A4 MET 1 HE3 0.03 0.00 0.02 -0.04 2.10 2.10 2jz7A4 ILE 2 H 0.06 0.01 0.09 -0.55 8.25 7.86 2jz7A4 ILE 2 HA 0.08 0.19 0.56 -0.75 4.18 4.25 2jz7A4 ILE 2 HB 0.04 -0.12 0.03 -0.04 1.89 1.80 2jz7A4 ILE 2 HG12 0.04 0.06 -0.01 -0.04 1.49 1.54 2jz7A4 ILE 2 HG13 0.04 -0.06 0.00 -0.04 1.21 1.15 2jz7A4 ILE 2 HG23 0.05 0.02 -0.12 -0.04 0.93 0.84 2jz7A4 ILE 2 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.85 2jz7A4 PHE 3 H 0.12 -0.10 -0.08 -0.55 8.34 7.72 2jz7A4 PHE 3 HA 0.01 -0.12 0.36 -0.75 4.62 4.11 2jz7A4 PHE 3 HB2 0.01 -0.00 -0.29 -0.04 3.15 2.83 2jz7A4 PHE 3 HB3 0.02 0.23 0.15 -0.04 3.06 3.42 2jz7A4 PHE 3 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 2jz7A4 PHE 3 HE2 -0.00 -0.05 -0.00 -0.04 7.38 7.28 2jz7A4 PHE 3 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.20 2jz7A4 GLU 4 H -0.24 -0.04 0.05 -0.55 8.60 7.83 2jz7A4 GLU 4 HA -0.02 0.06 0.29 -0.75 4.29 3.86 2jz7A4 GLU 4 HB2 -0.19 -0.04 0.00 -0.04 2.09 1.82 2jz7A4 GLU 4 HB3 -0.07 0.03 -0.02 -0.04 1.99 1.88 2jz7A4 GLU 4 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 2jz7A4 GLU 4 HG3 -0.09 -0.09 0.05 -0.04 2.34 2.17 2jz7A4 ASP 5 H 0.01 0.09 0.10 -0.55 8.40 8.04 2jz7A4 ASP 5 HA 0.10 0.17 0.82 -0.75 4.63 4.97 2jz7A4 ASP 5 HB2 0.04 -0.07 0.21 -0.04 2.71 2.86 2jz7A4 ASP 5 HB3 0.07 0.05 0.07 -0.04 2.70 2.85 2jz7A4 LYS 6 H 0.02 0.20 0.05 -0.55 8.42 8.13 2jz7A4 LYS 6 HA 0.03 0.08 0.60 -0.75 4.32 4.28 2jz7A4 LYS 6 HB2 -0.01 0.04 -0.06 -0.04 1.87 1.80 2jz7A4 LYS 6 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.67 2jz7A4 LYS 6 HG2 -0.06 0.06 0.00 -0.04 1.46 1.42 2jz7A4 LYS 6 HG3 0.03 0.01 0.03 -0.04 1.46 1.49 2jz7A4 LYS 6 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.61 2jz7A4 LYS 6 HD3 -0.02 0.00 -0.13 -0.04 1.68 1.49 2jz7A4 LYS 6 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.86 2jz7A4 LYS 6 HE3 -0.10 0.00 -0.04 -0.04 2.99 2.81 2jz7A4 PHE 7 H 0.13 0.06 0.14 -0.55 8.34 8.12 2jz7A4 PHE 7 HA -0.02 0.43 0.82 -0.75 4.62 5.09 2jz7A4 PHE 7 HB2 -0.03 0.05 0.03 -0.04 3.15 3.15 2jz7A4 PHE 7 HB3 -0.04 -0.08 0.14 -0.04 3.06 3.03 2jz7A4 PHE 7 HD2 -0.05 0.06 -0.17 -0.04 7.28 7.08 2jz7A4 PHE 7 HE2 -0.10 -0.05 -0.24 -0.04 7.38 6.96 2jz7A4 PHE 7 HZ -0.11 -0.05 -0.18 -0.04 7.32 6.95 2jz7A4 ILE 8 H -0.45 0.48 0.34 -0.55 8.25 8.07 2jz7A4 ILE 8 HA -0.36 0.13 0.88 -0.75 4.18 4.07 2jz7A4 ILE 8 HB -0.22 -0.03 0.09 -0.04 1.89 1.69 2jz7A4 ILE 8 HG12 -0.10 -0.00 -0.17 -0.04 1.49 1.17 2jz7A4 ILE 8 HG13 -0.11 0.10 -0.39 -0.04 1.21 0.77 2jz7A4 ILE 8 HG23 -0.15 -0.02 -0.13 -0.04 0.93 0.59 2jz7A4 ILE 8 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 2jz7A4 ILE 9 H -0.34 0.22 0.08 -0.55 8.25 7.67 2jz7A4 ILE 9 HA -0.31 0.21 0.93 -0.75 4.18 4.25 2jz7A4 ILE 9 HB -0.47 0.03 -0.20 -0.04 1.89 1.21 2jz7A4 ILE 9 HG12 -0.22 -0.02 -0.24 -0.04 1.49 0.97 2jz7A4 ILE 9 HG13 -0.17 0.04 -0.04 -0.04 1.21 1.00 2jz7A4 ILE 9 HG23 -0.19 -0.01 0.04 -0.04 0.93 0.73 2jz7A4 ILE 9 HD13 -0.80 -0.01 -0.10 -0.04 0.88 -0.06 2jz7A4 THR 10 H -0.10 0.50 0.21 -0.55 8.28 8.35 2jz7A4 THR 10 HA -0.03 0.22 0.88 -0.75 4.39 4.70 2jz7A4 THR 10 HB -0.06 0.07 -0.10 -0.04 4.32 4.18 2jz7A4 THR 10 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.05 2jz7A4 THR 11 H 0.02 0.29 0.06 -0.55 8.28 8.10 2jz7A4 THR 11 HA 0.07 -0.24 0.96 -0.75 4.39 4.42 2jz7A4 THR 11 HB 0.05 0.09 0.10 -0.04 4.32 4.51 2jz7A4 THR 11 HG23 0.08 0.00 -0.22 -0.04 1.22 1.04 2jz7A4 ALA 12 H 0.02 -0.01 0.17 -0.55 8.40 8.03 2jz7A4 ALA 12 HA 0.01 0.03 0.41 -0.75 4.34 4.04 2jz7A4 ALA 12 HB3 0.02 0.06 0.04 -0.04 1.41 1.49 2jz7A4 ASP 13 H -0.00 0.06 -0.02 -0.55 8.40 7.89 2jz7A4 ASP 13 HA -0.00 0.22 0.57 -0.75 4.63 4.66 2jz7A4 ASP 13 HB2 -0.01 0.09 -0.42 -0.04 2.71 2.33 2jz7A4 ASP 13 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.60 2jz7A4 GLU 14 H -0.02 -0.09 0.16 -0.55 8.60 8.10 2jz7A4 GLU 14 HA -0.02 0.10 0.43 -0.75 4.29 4.06 2jz7A4 GLU 14 HB2 -0.01 0.06 -0.43 -0.04 2.09 1.68 2jz7A4 GLU 14 HB3 -0.01 -0.02 -0.15 -0.04 1.99 1.77 2jz7A4 GLU 14 HG2 -0.01 0.03 0.12 -0.04 2.34 2.44 2jz7A4 GLU 14 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.26 2jz7A4 ILE 15 H -0.02 -0.19 0.16 -0.55 8.25 7.65 2jz7A4 ILE 15 HA -0.02 0.03 0.36 -0.75 4.18 3.79 2jz7A4 ILE 15 HB -0.04 0.20 0.05 -0.04 1.89 2.06 2jz7A4 ILE 15 HG12 -0.04 -0.00 -0.05 -0.04 1.49 1.35 2jz7A4 ILE 15 HG13 -0.04 -0.18 -0.42 -0.04 1.21 0.53 2jz7A4 ILE 15 HG23 -0.04 0.02 -0.04 -0.04 0.93 0.82 2jz7A4 ILE 15 HD13 -0.07 0.02 -0.17 -0.04 0.88 0.62 2jz7A4 PRO 16 HA -0.01 0.11 0.34 -0.51 4.44 4.37 2jz7A4 PRO 16 HB2 -0.01 0.06 -0.07 -0.04 2.28 2.22 2jz7A4 PRO 16 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 2jz7A4 PRO 16 HG2 -0.01 0.06 0.03 -0.04 2.03 2.07 2jz7A4 PRO 16 HG3 -0.01 0.04 0.00 -0.04 2.03 2.02 2jz7A4 PRO 16 HD2 -0.01 0.11 0.16 -0.04 3.68 3.89 2jz7A4 PRO 16 HD3 -0.01 -0.10 0.04 -0.04 3.65 3.53 2jz7A4 GLY 17 H -0.01 0.14 0.12 -0.55 8.43 8.13 2jz7A4 GLY 17 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 2jz7A4 GLY 17 HA3 -0.01 0.15 0.62 -0.51 4.01 4.26 2jz7A4 LEU 18 H -0.02 0.27 -0.33 -0.55 8.37 7.75 2jz7A4 LEU 18 HA -0.03 0.09 0.85 -0.75 4.35 4.51 2jz7A4 LEU 18 HB2 -0.04 0.21 -0.01 -0.04 1.64 1.76 2jz7A4 LEU 18 HB3 -0.05 -0.04 -0.15 -0.04 1.64 1.35 2jz7A4 LEU 18 HG -0.03 0.01 -0.39 -0.04 1.64 1.19 2jz7A4 LEU 18 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2jz7A4 LEU 18 HD23 -0.06 0.02 -0.00 -0.04 0.89 0.81 2jz7A4 GLN 19 H -0.02 0.12 0.10 -0.55 8.47 8.12 2jz7A4 GLN 19 HA 0.01 0.15 0.77 -0.75 4.36 4.53 2jz7A4 GLN 19 HB2 0.08 -0.10 0.21 -0.04 2.15 2.30 2jz7A4 GLN 19 HB3 0.09 0.05 0.03 -0.04 2.02 2.16 2jz7A4 GLN 19 HG2 0.01 -0.04 -0.09 -0.04 2.40 2.24 2jz7A4 GLN 19 HG3 0.02 0.01 0.00 -0.04 2.39 2.38 2jz7A4 GLN 19 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.93 2jz7A4 GLN 19 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 2jz7A4 LEU 20 H -0.02 0.25 0.13 -0.55 8.37 8.18 2jz7A4 LEU 20 HA -0.49 0.32 0.68 -0.75 4.35 4.11 2jz7A4 LEU 20 HB2 -0.11 -0.01 -0.16 -0.04 1.64 1.32 2jz7A4 LEU 20 HB3 -0.20 -0.03 -0.24 -0.04 1.64 1.13 2jz7A4 LEU 20 HG -0.06 0.05 -0.13 -0.04 1.64 1.46 2jz7A4 LEU 20 HD13 -0.06 0.02 -0.13 -0.04 0.93 0.72 2jz7A4 LEU 20 HD23 -0.10 -0.00 -0.46 -0.04 0.89 0.29 2jz7A4 TYR 21 H -1.11 0.37 0.28 -0.55 8.29 7.28 2jz7A4 TYR 21 HA -0.02 0.13 0.88 -0.75 4.56 4.79 2jz7A4 TYR 21 HB2 -0.03 0.12 -0.04 -0.04 3.06 3.07 2jz7A4 TYR 21 HB3 -0.03 -0.02 0.08 -0.04 2.98 2.97 2jz7A4 TYR 21 HD2 -0.05 -0.01 -0.21 -0.04 7.15 6.85 2jz7A4 TYR 21 HE2 -0.09 -0.03 -0.04 -0.04 6.85 6.65 2jz7A4 SER 22 H 0.09 0.09 0.17 -0.55 8.46 8.27 2jz7A4 SER 22 HA 0.01 0.16 0.57 -0.75 4.49 4.47 2jz7A4 SER 22 HB2 0.03 -0.00 0.12 -0.04 3.95 4.06 2jz7A4 SER 22 HB3 0.04 0.00 0.17 -0.04 3.93 4.09 2jz7A4 LEU 23 H 0.01 0.81 0.46 -0.55 8.37 9.10 2jz7A4 LEU 23 HA 0.04 0.12 0.75 -0.75 4.35 4.50 2jz7A4 LEU 23 HB2 0.01 -0.02 -0.05 -0.04 1.64 1.54 2jz7A4 LEU 23 HB3 0.03 0.03 0.13 -0.04 1.64 1.78 2jz7A4 LEU 23 HG 0.03 0.01 -0.44 -0.04 1.64 1.19 2jz7A4 LEU 23 HD13 -0.04 -0.02 -0.37 -0.04 0.93 0.46 2jz7A4 LEU 23 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 2jz7A4 GLY 24 H 0.02 -0.01 0.01 -0.55 8.43 7.91 2jz7A4 GLY 24 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 2jz7A4 GLY 24 HA3 0.02 0.26 0.85 -0.51 4.01 4.64 2jz7A4 ILE 25 H 0.03 0.19 0.21 -0.55 8.25 8.13 2jz7A4 ILE 25 HA 0.03 0.17 1.11 -0.75 4.18 4.73 2jz7A4 ILE 25 HB 0.06 -0.07 0.09 -0.04 1.89 1.93 2jz7A4 ILE 25 HG12 0.14 -0.02 -0.02 -0.04 1.49 1.55 2jz7A4 ILE 25 HG13 0.07 0.16 0.04 -0.04 1.21 1.43 2jz7A4 ILE 25 HG23 0.11 0.02 -0.18 -0.04 0.93 0.83 2jz7A4 ILE 25 HD13 0.04 -0.05 -0.11 -0.04 0.88 0.72 2jz7A4 ALA 26 H 0.04 0.58 0.36 -0.55 8.40 8.82 2jz7A4 ALA 26 HA 0.05 0.19 0.92 -0.75 4.34 4.74 2jz7A4 ALA 26 HB3 0.04 -0.00 -0.07 -0.04 1.41 1.33 2jz7A4 SER 27 H 0.06 0.28 0.17 -0.55 8.46 8.42 2jz7A4 SER 27 HA 0.12 0.20 0.78 -0.75 4.49 4.85 2jz7A4 SER 27 HB2 0.10 -0.06 -0.31 -0.04 3.95 3.64 2jz7A4 SER 27 HB3 0.05 -0.02 -0.07 -0.04 3.93 3.85 2jz7A4 THR 28 H 0.07 0.45 0.20 -0.55 8.28 8.46 2jz7A4 THR 28 HA 0.03 0.13 0.70 -0.75 4.39 4.50 2jz7A4 THR 28 HB 0.04 0.05 -0.26 -0.04 4.32 4.11 2jz7A4 THR 28 HG23 0.07 -0.01 -0.17 -0.04 1.22 1.06 2jz7A4 ILE 29 H 0.02 0.18 0.15 -0.55 8.25 8.05 2jz7A4 ILE 29 HA 0.03 0.15 0.98 -0.75 4.18 4.59 2jz7A4 ILE 29 HB 0.01 -0.07 0.16 -0.04 1.89 1.95 2jz7A4 ILE 29 HG12 -0.00 0.18 -0.11 -0.04 1.49 1.51 2jz7A4 ILE 29 HG13 0.01 -0.15 -0.35 -0.04 1.21 0.68 2jz7A4 ILE 29 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 2jz7A4 ILE 29 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.77 2jz7A4 SER 30 H 0.03 0.35 0.27 -0.55 8.46 8.57 2jz7A4 SER 30 HA 0.02 0.04 0.42 -0.75 4.49 4.22 2jz7A4 SER 30 HB2 0.03 -0.04 0.12 -0.04 3.95 4.02 2jz7A4 SER 30 HB3 0.03 0.17 0.12 -0.04 3.93 4.21 2jz7A4 ASP 31 H 0.03 0.11 0.19 -0.55 8.40 8.18 2jz7A4 ASP 31 HA 0.03 0.30 0.86 -0.75 4.63 5.06 2jz7A4 ASP 31 HB2 0.02 0.04 0.00 -0.04 2.71 2.74 2jz7A4 ASP 31 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 2jz7A4 ASN 32 H 0.03 0.17 0.10 -0.55 8.53 8.29 2jz7A4 ASN 32 HA 0.03 -0.03 0.46 -0.75 4.76 4.48 2jz7A4 ASN 32 HB2 0.03 0.14 0.35 -0.04 2.88 3.36 2jz7A4 ASN 32 HB3 0.03 -0.07 0.11 -0.04 2.79 2.82 2jz7A4 ASN 32 HD21 0.02 0.06 -0.04 -0.04 7.03 7.03 2jz7A4 ASN 32 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 2jz7A4 VAL 33 H 0.05 0.18 0.16 -0.55 8.24 8.08 2jz7A4 VAL 33 HA 0.13 0.14 0.41 -0.75 4.13 4.06 2jz7A4 VAL 33 HB 0.09 0.00 0.09 -0.04 2.12 2.26 2jz7A4 VAL 33 HG13 0.27 0.03 -0.05 -0.04 0.97 1.19 2jz7A4 VAL 33 HG23 0.07 0.01 0.05 -0.04 0.95 1.03 2jz7A4 ASP 34 H 0.05 0.06 -0.11 -0.55 8.40 7.86 2jz7A4 ASP 34 HA 0.04 0.10 0.36 -0.75 4.63 4.37 2jz7A4 ASP 34 HB2 0.02 -0.00 0.03 -0.04 2.71 2.72 2jz7A4 ASP 34 HB3 0.02 0.08 0.02 -0.04 2.70 2.78 2jz7A4 GLU 35 H 0.04 0.09 -0.37 -0.55 8.60 7.81 2jz7A4 GLU 35 HA 0.02 0.08 0.51 -0.75 4.29 4.15 2jz7A4 GLU 35 HB2 0.03 0.29 0.14 -0.04 2.09 2.52 2jz7A4 GLU 35 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 2jz7A4 GLU 35 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2jz7A4 GLU 35 HG3 0.02 -0.13 0.03 -0.04 2.34 2.22 2jz7A4 ILE 36 H 0.08 0.38 -0.22 -0.55 8.25 7.94 2jz7A4 ILE 36 HA 0.08 0.04 0.30 -0.75 4.18 3.85 2jz7A4 ILE 36 HB 0.18 -0.02 0.10 -0.04 1.89 2.11 2jz7A4 ILE 36 HG12 0.07 -0.01 -0.16 -0.04 1.49 1.34 2jz7A4 ILE 36 HG13 0.07 0.15 -0.21 -0.04 1.21 1.17 2jz7A4 ILE 36 HG23 0.21 -0.01 -0.20 -0.04 0.93 0.89 2jz7A4 ILE 36 HD13 0.04 0.02 -0.20 -0.04 0.88 0.69 2jz7A4 VAL 37 H 0.14 0.62 -0.18 -0.55 8.24 8.27 2jz7A4 VAL 37 HA 0.04 0.02 0.30 -0.75 4.13 3.73 2jz7A4 VAL 37 HB 0.00 0.08 0.10 -0.04 2.12 2.26 2jz7A4 VAL 37 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 2jz7A4 VAL 37 HG23 -0.21 0.01 -0.02 -0.04 0.95 0.69 2jz7A4 GLU 38 H 0.00 0.38 -0.29 -0.55 8.60 8.15 2jz7A4 GLU 38 HA -0.09 -0.00 0.37 -0.75 4.29 3.81 2jz7A4 GLU 38 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 2jz7A4 GLU 38 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 2jz7A4 GLU 38 HG2 -0.05 -0.04 0.02 -0.04 2.34 2.23 2jz7A4 GLU 38 HG3 -0.02 0.12 0.10 -0.04 2.34 2.49 2jz7A4 ASN 39 H 0.01 0.61 -0.23 -0.55 8.53 8.38 2jz7A4 ASN 39 HA -0.01 -0.00 0.34 -0.75 4.76 4.34 2jz7A4 ASN 39 HB2 0.04 0.10 0.13 -0.04 2.88 3.12 2jz7A4 ASN 39 HB3 0.03 -0.04 -0.07 -0.04 2.79 2.67 2jz7A4 ASN 39 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 2jz7A4 ASN 39 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.65 2jz7A4 LEU 40 H 0.04 0.58 -0.21 -0.55 8.37 8.23 2jz7A4 LEU 40 HA 0.03 0.02 0.39 -0.75 4.35 4.03 2jz7A4 LEU 40 HB2 0.10 0.09 0.03 -0.04 1.64 1.82 2jz7A4 LEU 40 HB3 0.09 -0.04 -0.14 -0.04 1.64 1.50 2jz7A4 LEU 40 HG 0.13 0.07 -0.11 -0.04 1.64 1.69 2jz7A4 LEU 40 HD13 0.24 -0.01 -0.24 -0.04 0.93 0.87 2jz7A4 LEU 40 HD23 0.07 -0.01 -0.27 -0.04 0.89 0.65 2jz7A4 ARG 41 H -0.11 0.76 -0.09 -0.55 8.46 8.46 2jz7A4 ARG 41 HA -0.42 -0.02 0.29 -0.75 4.34 3.44 2jz7A4 ARG 41 HB2 -0.43 0.09 0.06 -0.04 1.90 1.58 2jz7A4 ARG 41 HB3 -0.24 0.05 0.11 -0.04 1.80 1.67 2jz7A4 ARG 41 HG2 -0.40 0.00 -0.16 -0.04 1.67 1.07 2jz7A4 ARG 41 HG3 -1.28 -0.02 -0.03 -0.04 1.67 0.29 2jz7A4 ARG 41 HD2 -0.47 -0.02 -0.08 -0.04 3.22 2.61 2jz7A4 ARG 41 HD3 -0.26 -0.01 -0.06 -0.04 3.22 2.85 2jz7A4 LYS 42 H -0.10 0.71 -0.23 -0.55 8.42 8.25 2jz7A4 LYS 42 HA -0.08 -0.00 0.40 -0.75 4.32 3.88 2jz7A4 LYS 42 HB2 -0.04 0.14 0.11 -0.04 1.87 2.05 2jz7A4 LYS 42 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.67 2jz7A4 LYS 42 HG2 -0.06 -0.05 0.01 -0.04 1.46 1.32 2jz7A4 LYS 42 HG3 -0.07 0.15 0.05 -0.04 1.46 1.55 2jz7A4 LYS 42 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.59 2jz7A4 LYS 42 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.52 2jz7A4 LYS 42 HE2 -0.03 0.06 -0.21 -0.04 2.99 2.77 2jz7A4 LYS 42 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2jz7A4 GLN 43 H -0.04 0.41 -0.29 -0.55 8.47 8.01 2jz7A4 GLN 43 HA -0.01 0.04 0.47 -0.75 4.36 4.10 2jz7A4 GLN 43 HB2 0.01 0.05 0.14 -0.04 2.15 2.30 2jz7A4 GLN 43 HB3 0.01 -0.05 0.00 -0.04 2.02 1.93 2jz7A4 GLN 43 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 2jz7A4 GLN 43 HG3 -0.00 0.12 0.05 -0.04 2.39 2.51 2jz7A4 GLN 43 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2jz7A4 GLN 43 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.58 2jz7A4 VAL 44 H -0.04 0.86 -0.07 -0.55 8.24 8.44 2jz7A4 VAL 44 HA 0.01 -0.00 0.39 -0.75 4.13 3.78 2jz7A4 VAL 44 HB -0.05 0.08 0.04 -0.04 2.12 2.16 2jz7A4 VAL 44 HG13 0.10 0.01 -0.36 -0.04 0.97 0.67 2jz7A4 VAL 44 HG23 0.07 -0.03 -0.17 -0.04 0.95 0.77 2jz7A4 LYS 45 H -0.07 0.73 -0.02 -0.55 8.42 8.51 2jz7A4 LYS 45 HA -0.00 0.26 0.38 -0.75 4.32 4.20 2jz7A4 LYS 45 HB2 -0.08 -0.00 0.09 -0.04 1.87 1.83 2jz7A4 LYS 45 HB3 -0.06 0.02 0.07 -0.04 1.79 1.78 2jz7A4 LYS 45 HG2 -0.02 -0.04 -0.09 -0.04 1.46 1.27 2jz7A4 LYS 45 HG3 -0.01 0.03 0.08 -0.04 1.46 1.52 2jz7A4 LYS 45 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2jz7A4 LYS 45 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.66 2jz7A4 LYS 45 HE2 -0.06 0.00 -0.04 -0.04 2.99 2.86 2jz7A4 LYS 45 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2jz7A4 ALA 46 H -0.02 0.32 -0.47 -0.55 8.40 7.68 2jz7A4 ALA 46 HA -0.01 -0.00 0.40 -0.75 4.34 3.98 2jz7A4 ALA 46 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2jz7A4 LYS 47 H 0.00 0.29 -0.53 -0.55 8.42 7.63 2jz7A4 LYS 47 HA 0.01 0.07 0.63 -0.75 4.32 4.28 2jz7A4 LYS 47 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 2jz7A4 LYS 47 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 2jz7A4 LYS 47 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 2jz7A4 LYS 47 HG3 0.01 0.07 0.01 -0.04 1.46 1.52 2jz7A4 LYS 47 HD2 0.01 -0.07 0.01 -0.04 1.69 1.60 2jz7A4 LYS 47 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2jz7A4 LYS 47 HE2 0.02 0.06 0.11 -0.04 2.99 3.14 2jz7A4 LYS 47 HE3 0.01 0.03 0.09 -0.04 2.99 3.08 2jz7A4 GLY 48 H 0.01 0.35 -0.49 -0.55 8.43 7.75 2jz7A4 GLY 48 HA2 0.02 0.04 0.28 -0.51 4.01 3.83 2jz7A4 GLY 48 HA3 0.02 0.08 0.65 -0.51 4.01 4.25 2jz7A4 GLY 49 H 0.01 0.40 -0.04 -0.55 8.43 8.25 2jz7A4 GLY 49 HA2 -0.01 0.08 0.42 -0.51 4.01 3.99 2jz7A4 GLY 49 HA3 0.02 -0.06 0.23 -0.51 4.01 3.69 2jz7A4 MET 50 H 0.00 0.26 0.33 -0.55 8.47 8.52 2jz7A4 MET 50 HA 0.11 0.19 0.81 -0.75 4.52 4.88 2jz7A4 MET 50 HB2 0.06 0.04 0.08 -0.04 2.15 2.28 2jz7A4 MET 50 HB3 0.01 0.02 0.04 -0.04 2.03 2.06 2jz7A4 MET 50 HG2 0.01 0.01 -0.15 -0.04 2.63 2.46 2jz7A4 MET 50 HG3 0.01 -0.02 0.02 -0.04 2.56 2.53 2jz7A4 MET 50 HE3 -0.06 -0.03 -0.11 -0.04 2.10 1.86 2jz7A4 GLY 51 H 0.03 0.17 0.29 -0.55 8.43 8.37 2jz7A4 GLY 51 HA2 -0.21 0.15 0.77 -0.51 4.01 4.21 2jz7A4 GLY 51 HA3 -0.11 -0.02 0.33 -0.51 4.01 3.70 2jz7A4 LEU 52 H -0.21 0.57 0.32 -0.55 8.37 8.50 2jz7A4 LEU 52 HA 0.00 0.25 0.92 -0.75 4.35 4.77 2jz7A4 LEU 52 HB2 0.18 0.01 -0.18 -0.04 1.64 1.61 2jz7A4 LEU 52 HB3 0.04 -0.08 0.02 -0.04 1.64 1.58 2jz7A4 LEU 52 HG 0.02 0.03 -0.04 -0.04 1.64 1.61 2jz7A4 LEU 52 HD13 0.05 0.01 -0.21 -0.04 0.93 0.74 2jz7A4 LEU 52 HD23 0.20 -0.01 -0.25 -0.04 0.89 0.80 2jz7A4 ILE 53 H -0.04 0.28 0.21 -0.55 8.25 8.15 2jz7A4 ILE 53 HA -0.03 0.09 0.84 -0.75 4.18 4.31 2jz7A4 ILE 53 HB -0.05 0.01 0.08 -0.04 1.89 1.88 2jz7A4 ILE 53 HG12 -0.05 -0.01 -0.25 -0.04 1.49 1.13 2jz7A4 ILE 53 HG13 -0.05 0.01 -0.29 -0.04 1.21 0.84 2jz7A4 ILE 53 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 2jz7A4 ILE 53 HD13 -0.04 0.02 -0.13 -0.04 0.88 0.69 2jz7A4 ALA 54 H 0.00 0.07 0.13 -0.55 8.40 8.06 2jz7A4 ALA 54 HA 0.02 -0.32 0.53 -0.75 4.34 3.81 2jz7A4 ALA 54 HB3 -0.09 0.06 0.18 -0.04 1.41 1.51 2jz7A4 PHE 55 H 0.15 0.09 0.15 -0.55 8.34 8.17 2jz7A4 PHE 55 HA -0.01 0.32 0.64 -0.75 4.62 4.82 2jz7A4 PHE 55 HB2 -0.00 0.04 -0.14 -0.04 3.15 3.00 2jz7A4 PHE 55 HB3 0.00 -0.08 -0.09 -0.04 3.06 2.85 2jz7A4 PHE 55 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 2jz7A4 PHE 55 HE2 0.04 -0.02 -0.13 -0.04 7.38 7.23 2jz7A4 PHE 55 HZ 0.04 -0.06 -0.09 -0.04 7.32 7.18 2jz7A4 ARG 56 H -0.01 0.23 -0.60 -0.55 8.46 7.53 2jz7A4 ARG 56 HA -0.05 -0.10 0.34 -0.75 4.34 3.77 2jz7A4 ARG 56 HB2 0.08 -0.03 0.10 -0.04 1.90 2.01 2jz7A4 ARG 56 HB3 0.03 0.08 0.04 -0.04 1.80 1.91 2jz7A4 ARG 56 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 2jz7A4 ARG 56 HG3 -0.03 0.02 0.06 -0.04 1.67 1.68 2jz7A4 ARG 56 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2jz7A4 ARG 56 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 2jz7A4 ILE 57 H -0.11 -0.00 0.19 -0.55 8.25 7.78 2jz7A4 ILE 57 HA -0.35 0.12 0.44 -0.75 4.18 3.64 2jz7A4 ILE 57 HB -0.05 -0.02 0.11 -0.04 1.89 1.89 2jz7A4 ILE 57 HG12 -0.05 0.10 0.07 -0.04 1.49 1.57 2jz7A4 ILE 57 HG13 0.02 -0.01 0.05 -0.04 1.21 1.23 2jz7A4 ILE 57 HG23 -0.04 -0.08 -0.03 -0.04 0.93 0.75 2jz7A4 ILE 57 HD13 0.08 -0.00 0.02 -0.04 0.88 0.94 2jz7A4 THR 58 H -0.09 0.11 -0.03 -0.55 8.28 7.73 2jz7A4 THR 58 HA -0.04 0.11 0.61 -0.75 4.39 4.30 2jz7A4 THR 58 HB -0.02 0.20 -0.51 -0.04 4.32 3.94 2jz7A4 THR 58 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 2jz7A4 CYS 59 H -0.04 0.13 -0.05 -0.55 8.50 7.99 2jz7A4 CYS 59 HA -0.01 -0.03 0.39 -0.75 4.58 4.18 2jz7A4 CYS 59 HB2 -0.02 0.03 0.03 -0.04 2.97 2.96 2jz7A4 CYS 59 HB3 -0.02 -0.02 0.12 -0.04 2.97 3.00 2jz7A4 ALA 60 H -0.06 -0.08 -0.42 -0.55 8.40 7.29 2jz7A4 ALA 60 HA -0.01 0.04 0.35 -0.75 4.34 3.97 2jz7A4 ALA 60 HB3 -0.14 -0.03 0.03 -0.04 1.41 1.22 2jz7A4 ASP 61 H 0.22 -0.27 0.21 -0.55 8.40 8.01 2jz7A4 ASP 61 HA 0.10 0.26 0.59 -0.75 4.63 4.82 2jz7A4 ASP 61 HB2 0.05 0.15 -0.22 -0.04 2.71 2.66 2jz7A4 ASP 61 HB3 0.06 -0.10 -0.06 -0.04 2.70 2.56 2jz7A4 GLY 62 H 0.37 -0.31 0.18 -0.55 8.43 8.12 2jz7A4 GLY 62 HA2 -0.01 0.16 0.45 -0.51 4.01 4.10 2jz7A4 GLY 62 HA3 0.01 -0.08 0.46 -0.51 4.01 3.90 2jz7A4 LYS 63 H -0.76 0.08 0.13 -0.55 8.42 7.32 2jz7A4 LYS 63 HA -0.26 0.16 0.42 -0.75 4.32 3.88 2jz7A4 LYS 63 HB2 -0.71 -0.05 0.06 -0.04 1.87 1.13 2jz7A4 LYS 63 HB3 -0.31 0.04 0.12 -0.04 1.79 1.59 2jz7A4 LYS 63 HG2 -0.18 0.02 0.04 -0.04 1.46 1.30 2jz7A4 LYS 63 HG3 -0.20 0.05 0.01 -0.04 1.46 1.28 2jz7A4 LYS 63 HD2 -0.30 -0.13 0.11 -0.04 1.69 1.32 2jz7A4 LYS 63 HD3 -0.23 0.01 0.04 -0.04 1.68 1.47 2jz7A4 LYS 63 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.88 2jz7A4 LYS 63 HE3 -0.09 0.03 0.01 -0.04 2.99 2.89 2jz7A4 PHE 64 H -0.78 -0.19 -0.86 -0.55 8.34 5.96 2jz7A4 PHE 64 HA -0.04 0.18 0.66 -0.75 4.62 4.66 2jz7A4 PHE 64 HB2 -0.03 -0.02 -0.21 -0.04 3.15 2.86 2jz7A4 PHE 64 HB3 -0.04 0.05 0.01 -0.04 3.06 3.04 2jz7A4 PHE 64 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.13 2jz7A4 PHE 64 HE2 -0.02 0.01 0.04 -0.04 7.38 7.37 2jz7A4 PHE 64 HZ -0.01 0.06 0.03 -0.04 7.32 7.35 2jz7A4 LEU 65 H 0.08 0.22 0.13 -0.55 8.37 8.26 2jz7A4 LEU 65 HA 0.06 0.10 0.43 -0.75 4.35 4.19 2jz7A4 LEU 65 HB2 0.03 0.20 0.22 -0.04 1.64 2.05 2jz7A4 LEU 65 HB3 0.02 0.15 -0.43 -0.04 1.64 1.34 2jz7A4 LEU 65 HG 0.03 0.20 -0.35 -0.04 1.64 1.48 2jz7A4 LEU 65 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.63 2jz7A4 LEU 65 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.61 2jz7A4 GLY 66 H 0.03 0.23 0.22 -0.55 8.43 8.37 2jz7A4 GLY 66 HA2 0.04 0.19 0.73 -0.51 4.01 4.47 2jz7A4 GLY 66 HA3 -0.03 0.00 0.29 -0.51 4.01 3.76 2jz7A4 TYR 67 H 0.25 0.28 0.24 -0.55 8.29 8.51 2jz7A4 TYR 67 HA 0.04 0.12 0.56 -0.75 4.56 4.52 2jz7A4 TYR 67 HB2 0.02 0.17 0.29 -0.04 3.06 3.49 2jz7A4 TYR 67 HB3 0.01 0.03 -0.36 -0.04 2.98 2.62 2jz7A4 TYR 67 HD2 -0.00 -0.04 0.01 -0.04 7.15 7.08 2jz7A4 TYR 67 HE2 0.00 -0.05 -0.02 -0.04 6.85 6.73 2jz7A4 GLY 68 H -0.11 0.44 0.37 -0.55 8.43 8.58 2jz7A4 GLY 68 HA2 -0.63 0.11 0.55 -0.51 4.01 3.54 2jz7A4 GLY 68 HA3 -0.16 0.05 0.41 -0.51 4.01 3.81 2jz7A4 THR 69 H -0.14 0.21 0.28 -0.55 8.28 8.09 2jz7A4 THR 69 HA -0.03 0.17 1.02 -0.75 4.39 4.80 2jz7A4 THR 69 HB -0.05 -0.06 0.12 -0.04 4.32 4.29 2jz7A4 THR 69 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 2jz7A4 ILE 70 H -0.00 0.66 0.31 -0.55 8.25 8.67 2jz7A4 ILE 70 HA 0.00 0.11 0.67 -0.75 4.18 4.20 2jz7A4 ILE 70 HB 0.01 -0.05 -0.04 -0.04 1.89 1.77 2jz7A4 ILE 70 HG12 0.02 -0.02 -0.16 -0.04 1.49 1.29 2jz7A4 ILE 70 HG13 0.01 -0.05 -0.17 -0.04 1.21 0.97 2jz7A4 ILE 70 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 2jz7A4 ILE 70 HD13 0.02 0.04 -0.23 -0.04 0.88 0.66 2jz7A4 VAL 71 H -0.03 0.32 0.33 -0.55 8.24 8.31 2jz7A4 VAL 71 HA -0.09 0.42 0.97 -0.75 4.13 4.68 2jz7A4 VAL 71 HB -0.16 -0.10 -0.13 -0.04 2.12 1.70 2jz7A4 VAL 71 HG13 -0.04 -0.04 -0.59 -0.04 0.97 0.26 2jz7A4 VAL 71 HG23 -0.07 0.00 -0.13 -0.04 0.95 0.71 2jz7A4 LYS 72 H -0.43 0.27 0.29 -0.55 8.42 7.99 2jz7A4 LYS 72 HA -0.18 0.05 0.78 -0.75 4.32 4.22 2jz7A4 LYS 72 HB2 -0.09 0.08 0.13 -0.04 1.87 1.95 2jz7A4 LYS 72 HB3 -0.10 0.03 -0.23 -0.04 1.79 1.46 2jz7A4 LYS 72 HG2 -0.27 -0.11 -0.02 -0.04 1.46 1.01 2jz7A4 LYS 72 HG3 -0.14 0.01 -0.41 -0.04 1.46 0.88 2jz7A4 LYS 72 HD2 0.01 0.12 -0.03 -0.04 1.69 1.75 2jz7A4 LYS 72 HD3 0.01 0.04 -0.12 -0.04 1.68 1.58 2jz7A4 LYS 72 HE2 0.22 -0.07 -0.07 -0.04 2.99 3.03 2jz7A4 LYS 72 HE3 0.15 -0.03 -0.12 -0.04 2.99 2.95 2jz7A4 ALA 73 H -0.16 0.19 0.20 -0.55 8.40 8.08 2jz7A4 ALA 73 HA -0.32 0.32 1.12 -0.75 4.34 4.70 2jz7A4 ALA 73 HB3 -0.09 -0.04 0.07 -0.04 1.41 1.31 2jz7A4 ASP 74 H 0.15 0.15 0.20 -0.55 8.40 8.36 2jz7A4 ASP 74 HA -0.02 0.18 0.49 -0.75 4.63 4.52 2jz7A4 ASP 74 HB2 -0.21 0.12 0.03 -0.04 2.71 2.61 2jz7A4 ASP 74 HB3 -0.28 0.01 0.07 -0.04 2.70 2.45 2jz7A4 GLU 75 H -0.03 -0.12 -0.47 -0.55 8.60 7.44 2jz7A4 GLU 75 HA -0.12 -0.09 0.25 -0.75 4.29 3.58 2jz7A4 GLU 75 HB2 -0.02 0.33 0.13 -0.04 2.09 2.49 2jz7A4 GLU 75 HB3 -0.21 -0.06 0.14 -0.04 1.99 1.82 2jz7A4 GLU 75 HG2 -0.11 -0.12 -0.06 -0.04 2.34 2.01 2jz7A4 GLU 75 HG3 -0.02 0.08 -0.44 -0.04 2.34 1.92 2jz7A4 ALA 76 H -0.01 -0.15 -0.19 -0.55 8.40 7.51 2jz7A4 ALA 76 HA 0.03 -0.08 0.21 -0.75 4.34 3.75 2jz7A4 ALA 76 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.33 2jz7A4 GLN 77 H 0.03 0.02 0.09 -0.55 8.47 8.06 2jz7A4 GLN 77 HA 0.03 -0.07 0.30 -0.75 4.36 3.88 2jz7A4 GLN 77 HB2 0.04 0.33 -0.03 -0.04 2.15 2.44 2jz7A4 GLN 77 HB3 0.02 -0.05 0.14 -0.04 2.02 2.09 2jz7A4 GLN 77 HG2 0.01 -0.10 0.06 -0.04 2.40 2.33 2jz7A4 GLN 77 HG3 0.00 -0.07 -0.04 -0.04 2.39 2.24 2jz7A4 GLN 77 HE21 0.00 0.18 -0.01 -0.04 6.97 7.10 2jz7A4 GLN 77 HE22 0.01 0.08 0.02 -0.04 7.69 7.75 2jz7A4 PHE 78 H 0.12 0.15 -0.26 -0.55 8.34 7.79 2jz7A4 PHE 78 HA -0.00 0.14 0.56 -0.75 4.62 4.56 2jz7A4 PHE 78 HB2 0.00 0.40 -0.40 -0.04 3.15 3.12 2jz7A4 PHE 78 HB3 -0.00 -0.22 -0.07 -0.04 3.06 2.72 2jz7A4 PHE 78 HD2 -0.00 0.08 -0.14 -0.04 7.28 7.18 2jz7A4 PHE 78 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2jz7A4 PHE 78 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 2jz7A4 THR 79 H 0.24 0.09 -0.03 -0.55 8.28 8.03 2jz7A4 THR 79 HA 0.13 0.05 0.44 -0.75 4.39 4.25 2jz7A4 THR 79 HB 0.06 0.02 0.07 -0.04 4.32 4.43 2jz7A4 THR 79 HG23 0.13 -0.00 0.02 -0.04 1.22 1.33 2jz7A4 MET 80 H -0.05 0.33 0.28 -0.55 8.47 8.49 2jz7A4 MET 80 HA -0.04 -0.03 0.34 -0.75 4.52 4.04 2jz7A4 MET 80 HB2 0.00 0.14 -0.06 -0.04 2.15 2.19 2jz7A4 MET 80 HB3 -0.01 -0.03 0.10 -0.04 2.03 2.04 2jz7A4 MET 80 HG2 -0.02 0.01 0.05 -0.04 2.63 2.63 2jz7A4 MET 80 HG3 -0.01 -0.06 -0.09 -0.04 2.56 2.36 2jz7A4 MET 80 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2jz7A4 ALA 81 H -0.04 0.10 -0.20 -0.55 8.40 7.71 2jz7A4 ALA 81 HA -0.01 0.05 0.09 -0.75 4.34 3.71 2jz7A4 ALA 81 HB3 -0.01 0.06 -0.06 -0.04 1.41 1.36