============================================================================= 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 33.996 -18.698 3.804 -99.200 -91.000 PHE 7 1.000 24.289 -10.591 2.055 -99.200 -91.000 TYR 21 0.840 29.159 4.467 10.199 -99.200 -91.000 PHE 55 1.000 19.363 -6.836 -4.500 -99.200 -91.000 PHE 64 1.000 16.917 -0.742 -14.613 -99.200 -91.000 TYR 67 0.840 18.423 0.966 -5.444 -99.200 -91.000 PHE 78 1.000 35.043 -3.476 25.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz7A6 MET 1 HA 0.02 -0.10 0.25 -0.75 4.52 3.93 2jz7A6 MET 1 HB2 -0.01 0.08 0.04 -0.04 2.15 2.22 2jz7A6 MET 1 HB3 0.00 -0.22 -0.00 -0.04 2.03 1.76 2jz7A6 MET 1 HG2 -0.01 0.05 0.04 -0.04 2.63 2.67 2jz7A6 MET 1 HG3 0.01 -0.02 0.07 -0.04 2.56 2.58 2jz7A6 MET 1 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 2jz7A6 ILE 2 H 0.05 0.08 0.12 -0.55 8.25 7.96 2jz7A6 ILE 2 HA 0.06 0.16 0.49 -0.75 4.18 4.13 2jz7A6 ILE 2 HB 0.05 0.03 0.10 -0.04 1.89 2.03 2jz7A6 ILE 2 HG12 0.11 0.01 -0.23 -0.04 1.49 1.34 2jz7A6 ILE 2 HG13 0.07 0.04 0.08 -0.04 1.21 1.36 2jz7A6 ILE 2 HG23 0.08 -0.01 0.04 -0.04 0.93 1.00 2jz7A6 ILE 2 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 2jz7A6 PHE 3 H 0.12 -0.31 -0.05 -0.55 8.34 7.54 2jz7A6 PHE 3 HA -0.00 0.20 0.43 -0.75 4.62 4.49 2jz7A6 PHE 3 HB2 -0.01 0.05 -0.38 -0.04 3.15 2.78 2jz7A6 PHE 3 HB3 -0.00 -0.08 -0.17 -0.04 3.06 2.76 2jz7A6 PHE 3 HD2 -0.01 0.05 -0.02 -0.04 7.28 7.26 2jz7A6 PHE 3 HE2 -0.01 -0.00 0.00 -0.04 7.38 7.33 2jz7A6 PHE 3 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 2jz7A6 GLU 4 H 0.07 -0.34 0.03 -0.55 8.60 7.81 2jz7A6 GLU 4 HA 0.02 0.02 0.35 -0.75 4.29 3.92 2jz7A6 GLU 4 HB2 -0.09 -0.04 -0.37 -0.04 2.09 1.55 2jz7A6 GLU 4 HB3 -0.07 0.14 0.32 -0.04 1.99 2.34 2jz7A6 GLU 4 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.30 2jz7A6 GLU 4 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.29 2jz7A6 ASP 5 H 0.10 -0.09 -0.05 -0.55 8.40 7.82 2jz7A6 ASP 5 HA 0.10 0.29 0.77 -0.75 4.63 5.03 2jz7A6 ASP 5 HB2 0.11 -0.05 0.09 -0.04 2.71 2.83 2jz7A6 ASP 5 HB3 0.23 0.12 -0.21 -0.04 2.70 2.79 2jz7A6 LYS 6 H 0.10 0.18 -0.02 -0.55 8.42 8.12 2jz7A6 LYS 6 HA 0.05 0.07 0.53 -0.75 4.32 4.22 2jz7A6 LYS 6 HB2 0.04 0.09 -0.28 -0.04 1.87 1.68 2jz7A6 LYS 6 HB3 0.04 0.01 0.13 -0.04 1.79 1.93 2jz7A6 LYS 6 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.31 2jz7A6 LYS 6 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 2jz7A6 LYS 6 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2jz7A6 LYS 6 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2jz7A6 LYS 6 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2jz7A6 LYS 6 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2jz7A6 PHE 7 H 0.16 0.09 0.05 -0.55 8.34 8.08 2jz7A6 PHE 7 HA -0.02 0.42 0.93 -0.75 4.62 5.19 2jz7A6 PHE 7 HB2 -0.04 0.00 0.01 -0.04 3.15 3.09 2jz7A6 PHE 7 HB3 -0.03 -0.07 0.12 -0.04 3.06 3.04 2jz7A6 PHE 7 HD2 -0.06 0.03 -0.15 -0.04 7.28 7.07 2jz7A6 PHE 7 HE2 -0.11 -0.04 -0.20 -0.04 7.38 6.99 2jz7A6 PHE 7 HZ -0.18 -0.03 -0.13 -0.04 7.32 6.93 2jz7A6 ILE 8 H -0.46 0.43 0.34 -0.55 8.25 8.02 2jz7A6 ILE 8 HA -0.33 0.14 0.88 -0.75 4.18 4.11 2jz7A6 ILE 8 HB -0.22 -0.02 0.08 -0.04 1.89 1.69 2jz7A6 ILE 8 HG12 -0.10 0.01 -0.14 -0.04 1.49 1.22 2jz7A6 ILE 8 HG13 -0.12 0.03 -0.36 -0.04 1.21 0.72 2jz7A6 ILE 8 HG23 -0.14 -0.00 -0.13 -0.04 0.93 0.62 2jz7A6 ILE 8 HD13 -0.06 0.00 -0.07 -0.04 0.88 0.71 2jz7A6 ILE 9 H -0.29 0.23 0.11 -0.55 8.25 7.75 2jz7A6 ILE 9 HA -0.28 0.23 0.93 -0.75 4.18 4.30 2jz7A6 ILE 9 HB -0.36 -0.00 -0.18 -0.04 1.89 1.30 2jz7A6 ILE 9 HG12 -0.06 0.02 -0.26 -0.04 1.49 1.16 2jz7A6 ILE 9 HG13 -0.18 0.01 -0.02 -0.04 1.21 0.98 2jz7A6 ILE 9 HG23 -0.07 -0.01 0.06 -0.04 0.93 0.87 2jz7A6 ILE 9 HD13 -0.35 -0.01 -0.08 -0.04 0.88 0.39 2jz7A6 THR 10 H -0.08 0.45 0.24 -0.55 8.28 8.35 2jz7A6 THR 10 HA -0.02 0.20 0.91 -0.75 4.39 4.73 2jz7A6 THR 10 HB -0.05 0.02 -0.08 -0.04 4.32 4.17 2jz7A6 THR 10 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.11 2jz7A6 THR 11 H 0.02 0.31 0.10 -0.55 8.28 8.16 2jz7A6 THR 11 HA 0.05 -0.15 0.95 -0.75 4.39 4.48 2jz7A6 THR 11 HB 0.03 0.07 -0.01 -0.04 4.32 4.37 2jz7A6 THR 11 HG23 0.05 -0.00 -0.25 -0.04 1.22 0.97 2jz7A6 ALA 12 H 0.04 0.03 0.14 -0.55 8.40 8.07 2jz7A6 ALA 12 HA 0.03 0.00 0.33 -0.75 4.34 3.94 2jz7A6 ALA 12 HB3 0.02 0.06 0.02 -0.04 1.41 1.46 2jz7A6 ASP 13 H 0.02 -0.04 -0.34 -0.55 8.40 7.48 2jz7A6 ASP 13 HA 0.01 0.05 0.49 -0.75 4.63 4.43 2jz7A6 ASP 13 HB2 0.01 0.21 -0.27 -0.04 2.71 2.62 2jz7A6 ASP 13 HB3 0.00 -0.13 0.00 -0.04 2.70 2.53 2jz7A6 GLU 14 H 0.01 0.09 0.03 -0.55 8.60 8.18 2jz7A6 GLU 14 HA 0.00 0.02 0.32 -0.75 4.29 3.89 2jz7A6 GLU 14 HB2 0.01 0.04 -0.02 -0.04 2.09 2.07 2jz7A6 GLU 14 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2jz7A6 GLU 14 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 2jz7A6 GLU 14 HG3 0.01 0.06 0.00 -0.04 2.34 2.37 2jz7A6 ILE 15 H -0.00 0.10 -0.00 -0.55 8.25 7.80 2jz7A6 ILE 15 HA -0.01 0.24 0.85 -0.75 4.18 4.51 2jz7A6 ILE 15 HB -0.01 -0.05 0.12 -0.04 1.89 1.91 2jz7A6 ILE 15 HG12 -0.03 0.13 -0.22 -0.04 1.49 1.33 2jz7A6 ILE 15 HG13 -0.02 -0.15 -0.26 -0.04 1.21 0.74 2jz7A6 ILE 15 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.83 2jz7A6 ILE 15 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 2jz7A6 PRO 16 HA 0.01 0.04 0.39 -0.51 4.44 4.36 2jz7A6 PRO 16 HB2 0.00 0.06 -0.06 -0.04 2.28 2.24 2jz7A6 PRO 16 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2jz7A6 PRO 16 HG2 0.00 0.06 0.01 -0.04 2.03 2.05 2jz7A6 PRO 16 HG3 0.00 0.02 -0.02 -0.04 2.03 1.99 2jz7A6 PRO 16 HD2 -0.00 0.15 0.12 -0.04 3.68 3.91 2jz7A6 PRO 16 HD3 -0.00 0.16 -0.41 -0.04 3.65 3.35 2jz7A6 GLY 17 H 0.01 0.12 0.12 -0.55 8.43 8.13 2jz7A6 GLY 17 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 2jz7A6 GLY 17 HA3 0.00 0.17 0.61 -0.51 4.01 4.28 2jz7A6 LEU 18 H 0.01 0.25 -0.33 -0.55 8.37 7.74 2jz7A6 LEU 18 HA 0.01 0.13 0.83 -0.75 4.35 4.57 2jz7A6 LEU 18 HB2 0.00 0.13 -0.04 -0.04 1.64 1.70 2jz7A6 LEU 18 HB3 0.01 -0.01 -0.14 -0.04 1.64 1.46 2jz7A6 LEU 18 HG 0.00 0.00 -0.44 -0.04 1.64 1.16 2jz7A6 LEU 18 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2jz7A6 LEU 18 HD23 0.01 0.04 0.01 -0.04 0.89 0.90 2jz7A6 GLN 19 H 0.02 0.17 0.10 -0.55 8.47 8.21 2jz7A6 GLN 19 HA 0.03 0.07 0.67 -0.75 4.36 4.37 2jz7A6 GLN 19 HB2 0.04 0.04 0.03 -0.04 2.15 2.22 2jz7A6 GLN 19 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 2jz7A6 GLN 19 HG2 0.03 0.05 0.11 -0.04 2.40 2.55 2jz7A6 GLN 19 HG3 0.04 -0.07 0.27 -0.04 2.39 2.59 2jz7A6 GLN 19 HE21 0.03 0.32 0.26 -0.04 6.97 7.54 2jz7A6 GLN 19 HE22 0.04 -0.07 -0.09 -0.04 7.69 7.53 2jz7A6 LEU 20 H 0.04 0.16 0.17 -0.55 8.37 8.19 2jz7A6 LEU 20 HA 0.05 0.20 0.71 -0.75 4.35 4.56 2jz7A6 LEU 20 HB2 0.03 -0.03 0.06 -0.04 1.64 1.66 2jz7A6 LEU 20 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.53 2jz7A6 LEU 20 HG 0.02 0.10 -0.03 -0.04 1.64 1.69 2jz7A6 LEU 20 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 2jz7A6 LEU 20 HD23 0.01 0.01 -0.50 -0.04 0.89 0.37 2jz7A6 TYR 21 H 0.11 0.45 0.35 -0.55 8.29 8.65 2jz7A6 TYR 21 HA 0.01 0.12 0.92 -0.75 4.56 4.86 2jz7A6 TYR 21 HB2 0.01 -0.01 -0.03 -0.04 3.06 2.99 2jz7A6 TYR 21 HB3 0.01 0.10 0.12 -0.04 2.98 3.17 2jz7A6 TYR 21 HD2 0.01 -0.07 -0.03 -0.04 7.15 7.02 2jz7A6 TYR 21 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 2jz7A6 SER 22 H -0.07 0.13 0.16 -0.55 8.46 8.14 2jz7A6 SER 22 HA -0.28 0.38 0.82 -0.75 4.49 4.66 2jz7A6 SER 22 HB2 -0.12 -0.05 0.03 -0.04 3.95 3.77 2jz7A6 SER 22 HB3 -0.08 0.04 0.09 -0.04 3.93 3.94 2jz7A6 LEU 23 H -0.31 0.40 0.20 -0.55 8.37 8.13 2jz7A6 LEU 23 HA -0.22 0.15 0.76 -0.75 4.35 4.29 2jz7A6 LEU 23 HB2 -0.04 0.03 0.17 -0.04 1.64 1.75 2jz7A6 LEU 23 HB3 -0.17 -0.00 -0.06 -0.04 1.64 1.38 2jz7A6 LEU 23 HG -0.11 -0.01 -0.13 -0.04 1.64 1.34 2jz7A6 LEU 23 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2jz7A6 LEU 23 HD23 -0.31 0.03 -0.28 -0.04 0.89 0.29 2jz7A6 GLY 24 H -0.13 0.05 -0.07 -0.55 8.43 7.73 2jz7A6 GLY 24 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.79 2jz7A6 GLY 24 HA3 -0.02 0.25 0.77 -0.51 4.01 4.49 2jz7A6 ILE 25 H -0.00 0.18 0.20 -0.55 8.25 8.08 2jz7A6 ILE 25 HA 0.01 0.04 1.10 -0.75 4.18 4.59 2jz7A6 ILE 25 HB 0.01 -0.05 0.10 -0.04 1.89 1.91 2jz7A6 ILE 25 HG12 0.06 0.14 0.06 -0.04 1.49 1.71 2jz7A6 ILE 25 HG13 0.02 -0.04 -0.00 -0.04 1.21 1.15 2jz7A6 ILE 25 HG23 0.03 0.03 -0.17 -0.04 0.93 0.78 2jz7A6 ILE 25 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 2jz7A6 ALA 26 H 0.04 0.65 0.45 -0.55 8.40 8.99 2jz7A6 ALA 26 HA 0.02 0.16 0.89 -0.75 4.34 4.65 2jz7A6 ALA 26 HB3 0.02 -0.00 -0.07 -0.04 1.41 1.32 2jz7A6 SER 27 H 0.03 0.27 0.15 -0.55 8.46 8.36 2jz7A6 SER 27 HA 0.08 0.16 0.67 -0.75 4.49 4.64 2jz7A6 SER 27 HB2 0.05 -0.03 -0.06 -0.04 3.95 3.87 2jz7A6 SER 27 HB3 0.06 0.05 -0.17 -0.04 3.93 3.84 2jz7A6 THR 28 H 0.06 0.28 0.09 -0.55 8.28 8.16 2jz7A6 THR 28 HA 0.02 0.18 0.74 -0.75 4.39 4.57 2jz7A6 THR 28 HB 0.03 0.01 -0.19 -0.04 4.32 4.14 2jz7A6 THR 28 HG23 0.03 -0.02 -0.28 -0.04 1.22 0.90 2jz7A6 ILE 29 H 0.01 0.27 0.11 -0.55 8.25 8.10 2jz7A6 ILE 29 HA 0.03 0.03 0.84 -0.75 4.18 4.32 2jz7A6 ILE 29 HB -0.00 0.02 0.07 -0.04 1.89 1.94 2jz7A6 ILE 29 HG12 -0.03 0.11 -0.07 -0.04 1.49 1.46 2jz7A6 ILE 29 HG13 0.00 0.02 -0.39 -0.04 1.21 0.80 2jz7A6 ILE 29 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 2jz7A6 ILE 29 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.67 2jz7A6 SER 30 H 0.04 0.16 0.11 -0.55 8.46 8.23 2jz7A6 SER 30 HA 0.02 0.14 0.42 -0.75 4.49 4.32 2jz7A6 SER 30 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 2jz7A6 SER 30 HB3 0.01 0.21 -0.20 -0.04 3.93 3.90 2jz7A6 ASP 31 H 0.02 0.22 0.15 -0.55 8.40 8.24 2jz7A6 ASP 31 HA 0.04 -0.09 0.79 -0.75 4.63 4.61 2jz7A6 ASP 31 HB2 0.02 0.06 0.05 -0.04 2.71 2.79 2jz7A6 ASP 31 HB3 0.02 -0.00 0.04 -0.04 2.70 2.72 2jz7A6 ASN 32 H 0.03 0.03 -0.09 -0.55 8.53 7.96 2jz7A6 ASN 32 HA 0.03 0.04 0.33 -0.75 4.76 4.40 2jz7A6 ASN 32 HB2 0.02 0.08 0.31 -0.04 2.88 3.25 2jz7A6 ASN 32 HB3 0.02 -0.01 0.09 -0.04 2.79 2.84 2jz7A6 ASN 32 HD21 0.01 0.11 -0.11 -0.04 7.03 7.01 2jz7A6 ASN 32 HD22 0.01 0.03 -0.14 -0.04 7.74 7.60 2jz7A6 VAL 33 H 0.04 0.25 0.14 -0.55 8.24 8.12 2jz7A6 VAL 33 HA 0.11 0.07 0.41 -0.75 4.13 3.98 2jz7A6 VAL 33 HB 0.07 -0.01 0.10 -0.04 2.12 2.25 2jz7A6 VAL 33 HG13 0.23 0.02 -0.03 -0.04 0.97 1.14 2jz7A6 VAL 33 HG23 0.07 0.04 0.14 -0.04 0.95 1.15 2jz7A6 ASP 34 H 0.03 0.07 -0.20 -0.55 8.40 7.75 2jz7A6 ASP 34 HA -0.00 0.09 0.33 -0.75 4.63 4.30 2jz7A6 ASP 34 HB2 0.00 0.00 0.00 -0.04 2.71 2.68 2jz7A6 ASP 34 HB3 -0.01 0.08 0.02 -0.04 2.70 2.75 2jz7A6 GLU 35 H 0.01 0.17 -0.41 -0.55 8.60 7.82 2jz7A6 GLU 35 HA -0.02 0.09 0.51 -0.75 4.29 4.12 2jz7A6 GLU 35 HB2 0.01 0.32 0.13 -0.04 2.09 2.51 2jz7A6 GLU 35 HB3 0.00 -0.04 -0.07 -0.04 1.99 1.85 2jz7A6 GLU 35 HG2 0.00 0.02 0.04 -0.04 2.34 2.35 2jz7A6 GLU 35 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 2jz7A6 ILE 36 H 0.04 0.34 -0.23 -0.55 8.25 7.85 2jz7A6 ILE 36 HA 0.04 0.03 0.25 -0.75 4.18 3.75 2jz7A6 ILE 36 HB 0.16 0.02 0.11 -0.04 1.89 2.14 2jz7A6 ILE 36 HG12 0.07 -0.05 -0.15 -0.04 1.49 1.32 2jz7A6 ILE 36 HG13 0.06 0.10 -0.23 -0.04 1.21 1.11 2jz7A6 ILE 36 HG23 0.22 0.01 -0.16 -0.04 0.93 0.97 2jz7A6 ILE 36 HD13 0.09 -0.02 -0.11 -0.04 0.88 0.80 2jz7A6 VAL 37 H 0.01 0.72 -0.09 -0.55 8.24 8.34 2jz7A6 VAL 37 HA -0.21 0.06 0.38 -0.75 4.13 3.61 2jz7A6 VAL 37 HB -0.08 0.05 0.08 -0.04 2.12 2.13 2jz7A6 VAL 37 HG13 -0.16 -0.00 -0.16 -0.04 0.97 0.61 2jz7A6 VAL 37 HG23 -0.28 -0.01 -0.02 -0.04 0.95 0.60 2jz7A6 GLU 38 H -0.08 0.50 -0.17 -0.55 8.60 8.31 2jz7A6 GLU 38 HA -0.19 -0.01 0.36 -0.75 4.29 3.70 2jz7A6 GLU 38 HB2 -0.08 0.01 0.15 -0.04 2.09 2.13 2jz7A6 GLU 38 HB3 -0.06 0.01 0.16 -0.04 1.99 2.06 2jz7A6 GLU 38 HG2 -0.09 0.00 -0.20 -0.04 2.34 2.01 2jz7A6 GLU 38 HG3 -0.12 -0.03 0.03 -0.04 2.34 2.17 2jz7A6 ASN 39 H -0.06 0.63 -0.34 -0.55 8.53 8.21 2jz7A6 ASN 39 HA -0.06 0.00 0.39 -0.75 4.76 4.34 2jz7A6 ASN 39 HB2 -0.02 0.12 0.12 -0.04 2.88 3.07 2jz7A6 ASN 39 HB3 -0.02 -0.07 -0.04 -0.04 2.79 2.61 2jz7A6 ASN 39 HD21 -0.04 -0.00 0.01 -0.04 7.03 6.97 2jz7A6 ASN 39 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.61 2jz7A6 LEU 40 H -0.08 0.51 -0.27 -0.55 8.37 7.99 2jz7A6 LEU 40 HA -0.04 -0.00 0.43 -0.75 4.35 3.98 2jz7A6 LEU 40 HB2 -0.11 0.11 0.14 -0.04 1.64 1.74 2jz7A6 LEU 40 HB3 -0.05 -0.07 -0.10 -0.04 1.64 1.39 2jz7A6 LEU 40 HG 0.01 0.09 -0.01 -0.04 1.64 1.68 2jz7A6 LEU 40 HD13 0.06 0.02 -0.13 -0.04 0.93 0.84 2jz7A6 LEU 40 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.67 2jz7A6 ARG 41 H -0.24 0.76 -0.09 -0.55 8.46 8.34 2jz7A6 ARG 41 HA -0.36 -0.03 0.29 -0.75 4.34 3.49 2jz7A6 ARG 41 HB2 -0.31 0.17 0.13 -0.04 1.90 1.85 2jz7A6 ARG 41 HB3 -0.40 -0.03 -0.05 -0.04 1.80 1.29 2jz7A6 ARG 41 HG2 -1.68 -0.05 -0.05 -0.04 1.67 -0.14 2jz7A6 ARG 41 HG3 -0.71 0.17 -0.03 -0.04 1.67 1.05 2jz7A6 ARG 41 HD2 -0.66 -0.04 -0.12 -0.04 3.22 2.36 2jz7A6 ARG 41 HD3 -0.37 -0.01 -0.09 -0.04 3.22 2.71 2jz7A6 LYS 42 H -0.15 0.44 -0.45 -0.55 8.42 7.70 2jz7A6 LYS 42 HA -0.11 0.03 0.42 -0.75 4.32 3.91 2jz7A6 LYS 42 HB2 -0.08 0.16 0.13 -0.04 1.87 2.05 2jz7A6 LYS 42 HB3 -0.07 -0.04 0.01 -0.04 1.79 1.66 2jz7A6 LYS 42 HG2 -0.11 -0.03 0.01 -0.04 1.46 1.29 2jz7A6 LYS 42 HG3 -0.13 0.00 0.01 -0.04 1.46 1.30 2jz7A6 LYS 42 HD2 -0.09 -0.06 -0.04 -0.04 1.69 1.47 2jz7A6 LYS 42 HD3 -0.08 0.06 -0.04 -0.04 1.68 1.58 2jz7A6 LYS 42 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.83 2jz7A6 LYS 42 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 2jz7A6 GLN 43 H -0.07 0.39 -0.16 -0.55 8.47 8.09 2jz7A6 GLN 43 HA -0.03 0.05 0.48 -0.75 4.36 4.11 2jz7A6 GLN 43 HB2 -0.03 0.06 0.11 -0.04 2.15 2.25 2jz7A6 GLN 43 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 2jz7A6 GLN 43 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.29 2jz7A6 GLN 43 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.39 2jz7A6 GLN 43 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 2jz7A6 GLN 43 HE22 0.00 0.06 0.02 -0.04 7.69 7.74 2jz7A6 VAL 44 H -0.06 1.05 -0.03 -0.55 8.24 8.66 2jz7A6 VAL 44 HA -0.00 0.00 0.43 -0.75 4.13 3.81 2jz7A6 VAL 44 HB -0.04 0.09 -0.04 -0.04 2.12 2.09 2jz7A6 VAL 44 HG13 0.08 -0.00 -0.35 -0.04 0.97 0.65 2jz7A6 VAL 44 HG23 0.03 -0.03 -0.15 -0.04 0.95 0.76 2jz7A6 LYS 45 H -0.06 0.67 -0.03 -0.55 8.42 8.44 2jz7A6 LYS 45 HA 0.01 0.29 0.42 -0.75 4.32 4.28 2jz7A6 LYS 45 HB2 -0.07 0.10 0.13 -0.04 1.87 1.99 2jz7A6 LYS 45 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.71 2jz7A6 LYS 45 HG2 0.01 0.10 0.03 -0.04 1.46 1.57 2jz7A6 LYS 45 HG3 -0.08 0.04 0.07 -0.04 1.46 1.45 2jz7A6 LYS 45 HD2 -0.12 -0.02 -0.05 -0.04 1.69 1.47 2jz7A6 LYS 45 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 2jz7A6 LYS 45 HE2 0.06 0.05 -0.04 -0.04 2.99 3.01 2jz7A6 LYS 45 HE3 -0.07 -0.04 -0.06 -0.04 2.99 2.78 2jz7A6 ALA 46 H -0.03 0.27 -0.56 -0.55 8.40 7.53 2jz7A6 ALA 46 HA -0.01 0.01 0.40 -0.75 4.34 3.98 2jz7A6 ALA 46 HB3 -0.02 0.01 0.13 -0.04 1.41 1.48 2jz7A6 LYS 47 H -0.01 0.28 -0.51 -0.55 8.42 7.63 2jz7A6 LYS 47 HA 0.00 0.09 0.63 -0.75 4.32 4.29 2jz7A6 LYS 47 HB2 -0.00 0.09 0.17 -0.04 1.87 2.08 2jz7A6 LYS 47 HB3 -0.01 -0.08 0.05 -0.04 1.79 1.72 2jz7A6 LYS 47 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.34 2jz7A6 LYS 47 HG3 -0.01 -0.05 -0.02 -0.04 1.46 1.35 2jz7A6 LYS 47 HD2 0.00 0.02 0.08 -0.04 1.69 1.75 2jz7A6 LYS 47 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2jz7A6 LYS 47 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 2jz7A6 LYS 47 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.80 2jz7A6 GLY 48 H 0.01 0.30 -0.50 -0.55 8.43 7.70 2jz7A6 GLY 48 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 2jz7A6 GLY 48 HA3 0.03 0.09 0.71 -0.51 4.01 4.33 2jz7A6 GLY 49 H 0.01 0.36 -0.04 -0.55 8.43 8.22 2jz7A6 GLY 49 HA2 0.02 0.19 0.52 -0.51 4.01 4.24 2jz7A6 GLY 49 HA3 0.02 -0.10 0.32 -0.51 4.01 3.74 2jz7A6 MET 50 H 0.04 0.26 0.34 -0.55 8.47 8.56 2jz7A6 MET 50 HA 0.10 0.17 0.82 -0.75 4.52 4.85 2jz7A6 MET 50 HB2 0.04 0.04 0.19 -0.04 2.15 2.38 2jz7A6 MET 50 HB3 0.04 0.08 -0.01 -0.04 2.03 2.10 2jz7A6 MET 50 HG2 0.03 0.01 0.15 -0.04 2.63 2.78 2jz7A6 MET 50 HG3 0.01 0.00 -0.07 -0.04 2.56 2.46 2jz7A6 MET 50 HE3 -0.01 -0.02 -0.11 -0.04 2.10 1.93 2jz7A6 GLY 51 H 0.05 0.14 0.26 -0.55 8.43 8.34 2jz7A6 GLY 51 HA2 -0.23 0.08 0.59 -0.51 4.01 3.94 2jz7A6 GLY 51 HA3 -0.14 0.03 0.40 -0.51 4.01 3.78 2jz7A6 LEU 52 H -0.25 0.55 0.35 -0.55 8.37 8.48 2jz7A6 LEU 52 HA 0.01 0.22 0.94 -0.75 4.35 4.77 2jz7A6 LEU 52 HB2 0.11 -0.03 -0.10 -0.04 1.64 1.58 2jz7A6 LEU 52 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.53 2jz7A6 LEU 52 HG 0.05 0.00 0.09 -0.04 1.64 1.74 2jz7A6 LEU 52 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.78 2jz7A6 LEU 52 HD23 0.07 0.00 -0.15 -0.04 0.89 0.77 2jz7A6 ILE 53 H 0.02 0.24 0.20 -0.55 8.25 8.16 2jz7A6 ILE 53 HA 0.00 0.15 0.87 -0.75 4.18 4.45 2jz7A6 ILE 53 HB 0.01 -0.02 -0.01 -0.04 1.89 1.82 2jz7A6 ILE 53 HG12 0.05 -0.02 -0.37 -0.04 1.49 1.10 2jz7A6 ILE 53 HG13 0.03 -0.00 -0.08 -0.04 1.21 1.12 2jz7A6 ILE 53 HG23 -0.00 0.04 -0.17 -0.04 0.93 0.76 2jz7A6 ILE 53 HD13 0.05 0.01 0.09 -0.04 0.88 0.99 2jz7A6 ALA 54 H 0.04 0.13 0.10 -0.55 8.40 8.13 2jz7A6 ALA 54 HA 0.06 -0.28 0.48 -0.75 4.34 3.85 2jz7A6 ALA 54 HB3 0.11 0.06 0.11 -0.04 1.41 1.65 2jz7A6 PHE 55 H 0.12 0.14 0.05 -0.55 8.34 8.10 2jz7A6 PHE 55 HA -0.21 0.34 0.76 -0.75 4.62 4.76 2jz7A6 PHE 55 HB2 -0.05 0.01 -0.16 -0.04 3.15 2.91 2jz7A6 PHE 55 HB3 -0.04 -0.04 -0.01 -0.04 3.06 2.93 2jz7A6 PHE 55 HD2 -0.07 0.07 -0.04 -0.04 7.28 7.20 2jz7A6 PHE 55 HE2 -0.03 -0.02 -0.08 -0.04 7.38 7.20 2jz7A6 PHE 55 HZ -0.02 -0.11 -0.08 -0.04 7.32 7.07 2jz7A6 ARG 56 H -0.15 0.18 -0.36 -0.55 8.46 7.57 2jz7A6 ARG 56 HA -0.14 0.07 0.55 -0.75 4.34 4.07 2jz7A6 ARG 56 HB2 0.00 -0.10 0.02 -0.04 1.90 1.78 2jz7A6 ARG 56 HB3 0.04 0.03 -0.02 -0.04 1.80 1.81 2jz7A6 ARG 56 HG2 -0.05 0.13 -0.04 -0.04 1.67 1.67 2jz7A6 ARG 56 HG3 -0.04 -0.01 0.08 -0.04 1.67 1.66 2jz7A6 ARG 56 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 2jz7A6 ARG 56 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 2jz7A6 ILE 57 H -0.15 0.18 0.21 -0.55 8.25 7.93 2jz7A6 ILE 57 HA -0.17 0.19 0.83 -0.75 4.18 4.28 2jz7A6 ILE 57 HB -0.16 0.01 0.05 -0.04 1.89 1.75 2jz7A6 ILE 57 HG12 -0.46 0.02 -0.12 -0.04 1.49 0.89 2jz7A6 ILE 57 HG13 -0.67 0.06 -0.58 -0.04 1.21 -0.03 2jz7A6 ILE 57 HG23 -0.11 -0.03 -0.09 -0.04 0.93 0.66 2jz7A6 ILE 57 HD13 -0.14 -0.01 -0.05 -0.04 0.88 0.64 2jz7A6 THR 58 H -0.20 0.15 -0.00 -0.55 8.28 7.68 2jz7A6 THR 58 HA -0.17 0.19 0.79 -0.75 4.39 4.44 2jz7A6 THR 58 HB -0.35 -0.01 0.17 -0.04 4.32 4.09 2jz7A6 THR 58 HG23 -0.15 0.00 0.04 -0.04 1.22 1.08 2jz7A6 CYS 59 H -0.19 0.31 0.00 -0.55 8.50 8.07 2jz7A6 CYS 59 HA -0.26 0.09 0.43 -0.75 4.58 4.09 2jz7A6 CYS 59 HB2 -0.11 -0.07 0.10 -0.04 2.97 2.85 2jz7A6 CYS 59 HB3 -0.78 0.17 -0.12 -0.04 2.97 2.20 2jz7A6 ALA 60 H -0.05 0.14 0.07 -0.55 8.40 8.01 2jz7A6 ALA 60 HA -0.04 0.15 0.42 -0.75 4.34 4.12 2jz7A6 ALA 60 HB3 -0.01 0.02 0.19 -0.04 1.41 1.57 2jz7A6 ASP 61 H 0.00 0.12 0.13 -0.55 8.40 8.11 2jz7A6 ASP 61 HA 0.01 0.12 0.42 -0.75 4.63 4.42 2jz7A6 ASP 61 HB2 0.02 -0.05 0.13 -0.04 2.71 2.77 2jz7A6 ASP 61 HB3 0.02 -0.10 0.10 -0.04 2.70 2.67 2jz7A6 GLY 62 H 0.03 0.13 -0.25 -0.55 8.43 7.79 2jz7A6 GLY 62 HA2 0.05 0.16 0.12 -0.51 4.01 3.82 2jz7A6 GLY 62 HA3 0.05 -0.10 0.31 -0.51 4.01 3.76 2jz7A6 LYS 63 H 0.06 0.41 0.28 -0.55 8.42 8.63 2jz7A6 LYS 63 HA 0.06 0.06 0.19 -0.75 4.32 3.87 2jz7A6 LYS 63 HB2 0.05 -0.16 -0.16 -0.04 1.87 1.56 2jz7A6 LYS 63 HB3 0.07 0.15 0.14 -0.04 1.79 2.11 2jz7A6 LYS 63 HG2 0.05 0.07 0.08 -0.04 1.46 1.62 2jz7A6 LYS 63 HG3 0.03 -0.03 -0.05 -0.04 1.46 1.38 2jz7A6 LYS 63 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 2jz7A6 LYS 63 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 2jz7A6 LYS 63 HE2 0.03 -0.10 -0.03 -0.04 2.99 2.84 2jz7A6 LYS 63 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2jz7A6 PHE 64 H 0.14 -0.02 -0.23 -0.55 8.34 7.67 2jz7A6 PHE 64 HA 0.01 0.21 0.73 -0.75 4.62 4.81 2jz7A6 PHE 64 HB2 -0.00 0.10 -0.34 -0.04 3.15 2.86 2jz7A6 PHE 64 HB3 -0.00 -0.21 0.01 -0.04 3.06 2.81 2jz7A6 PHE 64 HD2 0.01 0.03 0.02 -0.04 7.28 7.30 2jz7A6 PHE 64 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 2jz7A6 PHE 64 HZ 0.00 -0.02 0.01 -0.04 7.32 7.28 2jz7A6 LEU 65 H 0.30 0.14 0.01 -0.55 8.37 8.27 2jz7A6 LEU 65 HA 0.03 0.07 0.49 -0.75 4.35 4.19 2jz7A6 LEU 65 HB2 -0.16 0.23 0.04 -0.04 1.64 1.70 2jz7A6 LEU 65 HB3 0.06 -0.04 -0.08 -0.04 1.64 1.53 2jz7A6 LEU 65 HG 0.25 -0.12 -0.29 -0.04 1.64 1.44 2jz7A6 LEU 65 HD13 0.05 0.00 -0.06 -0.04 0.93 0.89 2jz7A6 LEU 65 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2jz7A6 GLY 66 H 0.08 0.45 0.17 -0.55 8.43 8.59 2jz7A6 GLY 66 HA2 -0.10 0.23 0.87 -0.51 4.01 4.50 2jz7A6 GLY 66 HA3 0.12 -0.03 0.37 -0.51 4.01 3.95 2jz7A6 TYR 67 H 0.05 0.20 -0.09 -0.55 8.29 7.89 2jz7A6 TYR 67 HA 0.05 0.10 0.63 -0.75 4.56 4.58 2jz7A6 TYR 67 HB2 0.03 0.02 0.10 -0.04 3.06 3.17 2jz7A6 TYR 67 HB3 0.02 -0.05 0.07 -0.04 2.98 2.99 2jz7A6 TYR 67 HD2 0.03 -0.01 -0.13 -0.04 7.15 7.01 2jz7A6 TYR 67 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 2jz7A6 GLY 68 H 0.18 0.42 0.36 -0.55 8.43 8.84 2jz7A6 GLY 68 HA2 0.12 0.13 0.53 -0.51 4.01 4.27 2jz7A6 GLY 68 HA3 0.08 0.03 0.31 -0.51 4.01 3.92 2jz7A6 THR 69 H 0.08 0.22 0.25 -0.55 8.28 8.28 2jz7A6 THR 69 HA 0.03 0.05 1.05 -0.75 4.39 4.77 2jz7A6 THR 69 HB 0.03 -0.04 0.12 -0.04 4.32 4.40 2jz7A6 THR 69 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 2jz7A6 ILE 70 H -0.01 0.43 0.35 -0.55 8.25 8.48 2jz7A6 ILE 70 HA 0.00 0.09 0.66 -0.75 4.18 4.18 2jz7A6 ILE 70 HB -0.05 -0.01 0.04 -0.04 1.89 1.83 2jz7A6 ILE 70 HG12 0.00 -0.01 -0.11 -0.04 1.49 1.33 2jz7A6 ILE 70 HG13 0.00 -0.12 -0.12 -0.04 1.21 0.94 2jz7A6 ILE 70 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.83 2jz7A6 ILE 70 HD13 -0.01 0.01 -0.24 -0.04 0.88 0.60 2jz7A6 VAL 71 H -0.01 0.23 0.33 -0.55 8.24 8.23 2jz7A6 VAL 71 HA -0.11 0.39 0.89 -0.75 4.13 4.54 2jz7A6 VAL 71 HB -0.01 -0.08 -0.05 -0.04 2.12 1.94 2jz7A6 VAL 71 HG13 -0.03 -0.01 -0.41 -0.04 0.97 0.48 2jz7A6 VAL 71 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.84 2jz7A6 LYS 72 H 0.00 0.26 0.35 -0.55 8.42 8.49 2jz7A6 LYS 72 HA 0.03 0.08 0.72 -0.75 4.32 4.40 2jz7A6 LYS 72 HB2 0.06 0.13 0.10 -0.04 1.87 2.12 2jz7A6 LYS 72 HB3 0.03 0.03 -0.38 -0.04 1.79 1.43 2jz7A6 LYS 72 HG2 0.24 -0.09 -0.08 -0.04 1.46 1.48 2jz7A6 LYS 72 HG3 0.14 -0.03 -0.39 -0.04 1.46 1.14 2jz7A6 LYS 72 HD2 0.14 0.00 -0.16 -0.04 1.69 1.63 2jz7A6 LYS 72 HD3 0.28 -0.07 -0.12 -0.04 1.68 1.72 2jz7A6 LYS 72 HE2 0.08 -0.01 -0.05 -0.04 2.99 2.97 2jz7A6 LYS 72 HE3 0.06 0.15 -0.16 -0.04 2.99 3.01 2jz7A6 ALA 73 H 0.05 0.21 0.14 -0.55 8.40 8.26 2jz7A6 ALA 73 HA 0.07 0.32 1.07 -0.75 4.34 5.04 2jz7A6 ALA 73 HB3 0.03 -0.02 0.11 -0.04 1.41 1.49 2jz7A6 ASP 74 H 0.07 0.21 0.05 -0.55 8.40 8.18 2jz7A6 ASP 74 HA 0.04 0.11 0.41 -0.75 4.63 4.43 2jz7A6 ASP 74 HB2 0.07 -0.00 -0.15 -0.04 2.71 2.59 2jz7A6 ASP 74 HB3 0.04 -0.13 0.19 -0.04 2.70 2.77 2jz7A6 GLU 75 H 0.01 0.18 0.08 -0.55 8.60 8.33 2jz7A6 GLU 75 HA -0.04 0.02 0.41 -0.75 4.29 3.92 2jz7A6 GLU 75 HB2 -0.09 -0.08 -0.28 -0.04 2.09 1.60 2jz7A6 GLU 75 HB3 -0.03 0.10 0.23 -0.04 1.99 2.25 2jz7A6 GLU 75 HG2 -0.07 0.00 -0.02 -0.04 2.34 2.22 2jz7A6 GLU 75 HG3 -0.15 -0.01 0.04 -0.04 2.34 2.18 2jz7A6 ALA 76 H 0.01 0.86 -0.25 -0.55 8.40 8.48 2jz7A6 ALA 76 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 2jz7A6 ALA 76 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 2jz7A6 GLN 77 H 0.05 0.10 0.14 -0.55 8.47 8.21 2jz7A6 GLN 77 HA 0.17 0.17 0.60 -0.75 4.36 4.55 2jz7A6 GLN 77 HB2 -0.12 -0.11 0.16 -0.04 2.15 2.05 2jz7A6 GLN 77 HB3 -0.01 0.17 -0.14 -0.04 2.02 2.00 2jz7A6 GLN 77 HG2 -0.01 -0.06 -0.05 -0.04 2.40 2.24 2jz7A6 GLN 77 HG3 -0.04 -0.04 -0.23 -0.04 2.39 2.04 2jz7A6 GLN 77 HE21 -0.16 -0.00 -0.04 -0.04 6.97 6.73 2jz7A6 GLN 77 HE22 -0.08 0.00 -0.03 -0.04 7.69 7.54 2jz7A6 PHE 78 H -0.29 0.25 0.11 -0.55 8.34 7.86 2jz7A6 PHE 78 HA -0.00 0.06 0.59 -0.75 4.62 4.52 2jz7A6 PHE 78 HB2 0.00 -0.04 0.02 -0.04 3.15 3.09 2jz7A6 PHE 78 HB3 0.00 0.14 -0.20 -0.04 3.06 2.95 2jz7A6 PHE 78 HD2 0.00 -0.05 -0.18 -0.04 7.28 7.01 2jz7A6 PHE 78 HE2 0.00 0.02 -0.00 -0.04 7.38 7.36 2jz7A6 PHE 78 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 2jz7A6 THR 79 H 0.05 0.19 -0.03 -0.55 8.28 7.94 2jz7A6 THR 79 HA -0.08 0.12 0.59 -0.75 4.39 4.26 2jz7A6 THR 79 HB -0.07 -0.00 0.11 -0.04 4.32 4.31 2jz7A6 THR 79 HG23 -0.07 -0.02 0.02 -0.04 1.22 1.11 2jz7A6 MET 80 H 0.07 0.21 0.03 -0.55 8.47 8.23 2jz7A6 MET 80 HA 0.02 0.18 0.70 -0.75 4.52 4.68 2jz7A6 MET 80 HB2 0.06 -0.03 0.07 -0.04 2.15 2.21 2jz7A6 MET 80 HB3 0.04 0.03 0.09 -0.04 2.03 2.16 2jz7A6 MET 80 HG2 0.02 0.01 0.18 -0.04 2.63 2.80 2jz7A6 MET 80 HG3 0.02 0.01 0.09 -0.04 2.56 2.65 2jz7A6 MET 80 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 2jz7A6 ALA 81 H -0.00 0.08 -0.67 -0.55 8.40 7.26 2jz7A6 ALA 81 HA 0.00 0.19 0.41 -0.75 4.34 4.20 2jz7A6 ALA 81 HB3 0.01 0.03 -0.08 -0.04 1.41 1.33