============================================================================= 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 24.829 -17.696 14.411 -99.200 -91.000 PHE 7 1.000 26.032 -10.684 1.824 -99.200 -91.000 TYR 21 0.840 28.488 2.467 12.044 -99.200 -91.000 PHE 55 1.000 18.867 -6.165 -2.703 -99.200 -91.000 PHE 64 1.000 16.460 -0.700 -12.666 -99.200 -91.000 TYR 67 0.840 18.569 1.888 -5.952 -99.200 -91.000 PHE 78 1.000 32.680 -11.885 22.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz7A10 MET 1 HA 0.05 -0.02 0.19 -0.75 4.52 3.99 2jz7A10 MET 1 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 2jz7A10 MET 1 HB3 0.03 -0.02 0.06 -0.04 2.03 2.06 2jz7A10 MET 1 HG2 0.03 -0.01 -0.01 -0.04 2.63 2.60 2jz7A10 MET 1 HG3 0.05 -0.05 0.04 -0.04 2.56 2.55 2jz7A10 MET 1 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.08 2jz7A10 ILE 2 H 0.09 0.17 0.10 -0.55 8.25 8.05 2jz7A10 ILE 2 HA 0.10 0.01 0.41 -0.75 4.18 3.94 2jz7A10 ILE 2 HB 0.07 -0.02 0.18 -0.04 1.89 2.07 2jz7A10 ILE 2 HG12 0.04 0.04 -0.32 -0.04 1.49 1.22 2jz7A10 ILE 2 HG13 0.11 -0.01 -0.00 -0.04 1.21 1.27 2jz7A10 ILE 2 HG23 0.12 0.00 0.10 -0.04 0.93 1.11 2jz7A10 ILE 2 HD13 0.10 -0.00 0.01 -0.04 0.88 0.94 2jz7A10 PHE 3 H 0.11 0.17 0.20 -0.55 8.34 8.26 2jz7A10 PHE 3 HA -0.01 0.14 0.48 -0.75 4.62 4.47 2jz7A10 PHE 3 HB2 -0.00 0.20 -0.34 -0.04 3.15 2.97 2jz7A10 PHE 3 HB3 -0.01 -0.11 0.02 -0.04 3.06 2.91 2jz7A10 PHE 3 HD2 -0.00 0.11 0.04 -0.04 7.28 7.38 2jz7A10 PHE 3 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2jz7A10 PHE 3 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.27 2jz7A10 GLU 4 H -0.48 0.15 0.04 -0.55 8.60 7.76 2jz7A10 GLU 4 HA -0.09 0.24 0.79 -0.75 4.29 4.48 2jz7A10 GLU 4 HB2 -0.30 -0.03 0.10 -0.04 2.09 1.82 2jz7A10 GLU 4 HB3 -0.14 0.04 0.14 -0.04 1.99 1.99 2jz7A10 GLU 4 HG2 -0.42 -0.12 -0.40 -0.04 2.34 1.36 2jz7A10 GLU 4 HG3 -0.25 0.00 -0.07 -0.04 2.34 1.99 2jz7A10 ASP 5 H 0.17 0.07 -0.14 -0.55 8.40 7.96 2jz7A10 ASP 5 HA 0.15 -0.01 0.42 -0.75 4.63 4.44 2jz7A10 ASP 5 HB2 0.06 0.04 -0.07 -0.04 2.71 2.70 2jz7A10 ASP 5 HB3 0.13 -0.03 0.05 -0.04 2.70 2.81 2jz7A10 LYS 6 H 0.08 0.04 0.13 -0.55 8.42 8.11 2jz7A10 LYS 6 HA 0.03 0.16 0.75 -0.75 4.32 4.51 2jz7A10 LYS 6 HB2 0.07 -0.11 0.16 -0.04 1.87 1.95 2jz7A10 LYS 6 HB3 0.06 0.06 0.05 -0.04 1.79 1.92 2jz7A10 LYS 6 HG2 0.01 0.10 -0.09 -0.04 1.46 1.45 2jz7A10 LYS 6 HG3 0.01 0.15 -0.36 -0.04 1.46 1.22 2jz7A10 LYS 6 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 2jz7A10 LYS 6 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 2jz7A10 LYS 6 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2jz7A10 LYS 6 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2jz7A10 PHE 7 H 0.18 0.03 0.20 -0.55 8.34 8.20 2jz7A10 PHE 7 HA 0.01 0.42 0.78 -0.75 4.62 5.08 2jz7A10 PHE 7 HB2 0.01 0.03 0.08 -0.04 3.15 3.22 2jz7A10 PHE 7 HB3 0.01 -0.07 0.19 -0.04 3.06 3.15 2jz7A10 PHE 7 HD2 0.01 0.03 -0.10 -0.04 7.28 7.18 2jz7A10 PHE 7 HE2 0.01 -0.04 -0.11 -0.04 7.38 7.21 2jz7A10 PHE 7 HZ 0.03 -0.03 -0.11 -0.04 7.32 7.17 2jz7A10 ILE 8 H -0.56 0.44 0.30 -0.55 8.25 7.88 2jz7A10 ILE 8 HA -0.23 0.10 0.81 -0.75 4.18 4.09 2jz7A10 ILE 8 HB -0.16 0.01 -0.10 -0.04 1.89 1.61 2jz7A10 ILE 8 HG12 -0.04 0.02 -0.25 -0.04 1.49 1.17 2jz7A10 ILE 8 HG13 -0.07 0.03 -0.80 -0.04 1.21 0.33 2jz7A10 ILE 8 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.62 2jz7A10 ILE 8 HD13 -0.04 -0.01 -0.20 -0.04 0.88 0.60 2jz7A10 ILE 9 H -0.19 0.19 0.09 -0.55 8.25 7.79 2jz7A10 ILE 9 HA -0.10 0.25 1.03 -0.75 4.18 4.60 2jz7A10 ILE 9 HB -0.15 -0.03 -0.07 -0.04 1.89 1.60 2jz7A10 ILE 9 HG12 -0.30 0.01 -0.19 -0.04 1.49 0.97 2jz7A10 ILE 9 HG13 0.19 0.06 0.03 -0.04 1.21 1.45 2jz7A10 ILE 9 HG23 -0.10 -0.02 0.05 -0.04 0.93 0.82 2jz7A10 ILE 9 HD13 -0.15 -0.02 -0.07 -0.04 0.88 0.59 2jz7A10 THR 10 H 0.06 0.59 0.23 -0.55 8.28 8.61 2jz7A10 THR 10 HA -0.02 0.09 0.88 -0.75 4.39 4.59 2jz7A10 THR 10 HB -0.03 -0.01 -0.17 -0.04 4.32 4.07 2jz7A10 THR 10 HG23 0.00 0.08 -0.11 -0.04 1.22 1.15 2jz7A10 THR 11 H 0.02 0.11 0.05 -0.55 8.28 7.92 2jz7A10 THR 11 HA 0.29 0.09 0.38 -0.75 4.39 4.39 2jz7A10 THR 11 HB 0.04 0.08 0.12 -0.04 4.32 4.52 2jz7A10 THR 11 HG23 0.01 0.03 0.13 -0.04 1.22 1.35 2jz7A10 ALA 12 H 0.04 0.11 0.12 -0.55 8.40 8.12 2jz7A10 ALA 12 HA 0.03 0.06 0.41 -0.75 4.34 4.08 2jz7A10 ALA 12 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 2jz7A10 ASP 13 H 0.01 0.03 -0.20 -0.55 8.40 7.69 2jz7A10 ASP 13 HA -0.01 0.14 0.36 -0.75 4.63 4.37 2jz7A10 ASP 13 HB2 -0.01 0.12 0.05 -0.04 2.71 2.82 2jz7A10 ASP 13 HB3 -0.01 0.19 0.03 -0.04 2.70 2.87 2jz7A10 GLU 14 H -0.01 0.12 0.06 -0.55 8.60 8.23 2jz7A10 GLU 14 HA -0.01 0.02 0.27 -0.75 4.29 3.82 2jz7A10 GLU 14 HB2 -0.01 0.30 0.33 -0.04 2.09 2.66 2jz7A10 GLU 14 HB3 -0.01 -0.03 0.20 -0.04 1.99 2.11 2jz7A10 GLU 14 HG2 -0.00 0.03 -0.05 -0.04 2.34 2.27 2jz7A10 GLU 14 HG3 -0.00 -0.23 -0.53 -0.04 2.34 1.53 2jz7A10 ILE 15 H -0.02 0.07 0.15 -0.55 8.25 7.91 2jz7A10 ILE 15 HA -0.02 0.02 0.28 -0.75 4.18 3.71 2jz7A10 ILE 15 HB -0.03 0.20 0.03 -0.04 1.89 2.06 2jz7A10 ILE 15 HG12 -0.03 -0.04 -0.12 -0.04 1.49 1.26 2jz7A10 ILE 15 HG13 -0.03 0.09 -0.64 -0.04 1.21 0.59 2jz7A10 ILE 15 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 2jz7A10 ILE 15 HD13 -0.05 -0.00 -0.20 -0.04 0.88 0.58 2jz7A10 PRO 16 HA -0.00 0.09 0.37 -0.51 4.44 4.39 2jz7A10 PRO 16 HB2 -0.00 0.05 -0.08 -0.04 2.28 2.21 2jz7A10 PRO 16 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 2jz7A10 PRO 16 HG2 -0.01 0.06 0.03 -0.04 2.03 2.07 2jz7A10 PRO 16 HG3 -0.00 0.02 0.01 -0.04 2.03 2.01 2jz7A10 PRO 16 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 2jz7A10 PRO 16 HD3 -0.01 -0.12 -0.02 -0.04 3.65 3.46 2jz7A10 GLY 17 H 0.01 0.13 0.12 -0.55 8.43 8.15 2jz7A10 GLY 17 HA2 0.01 -0.02 0.32 -0.51 4.01 3.80 2jz7A10 GLY 17 HA3 0.01 0.16 0.64 -0.51 4.01 4.31 2jz7A10 LEU 18 H 0.00 0.28 -0.26 -0.55 8.37 7.85 2jz7A10 LEU 18 HA 0.02 0.10 0.84 -0.75 4.35 4.56 2jz7A10 LEU 18 HB2 -0.01 0.19 -0.06 -0.04 1.64 1.71 2jz7A10 LEU 18 HB3 -0.02 -0.02 -0.18 -0.04 1.64 1.39 2jz7A10 LEU 18 HG 0.00 0.01 -0.48 -0.04 1.64 1.13 2jz7A10 LEU 18 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2jz7A10 LEU 18 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2jz7A10 GLN 19 H 0.05 0.12 0.06 -0.55 8.47 8.15 2jz7A10 GLN 19 HA 0.05 0.10 0.68 -0.75 4.36 4.44 2jz7A10 GLN 19 HB2 0.17 -0.04 0.16 -0.04 2.15 2.40 2jz7A10 GLN 19 HB3 0.16 0.05 -0.00 -0.04 2.02 2.19 2jz7A10 GLN 19 HG2 0.06 0.03 -0.02 -0.04 2.40 2.43 2jz7A10 GLN 19 HG3 0.05 0.02 -0.09 -0.04 2.39 2.33 2jz7A10 GLN 19 HE21 0.03 0.08 -0.11 -0.04 6.97 6.93 2jz7A10 GLN 19 HE22 0.03 0.00 -0.14 -0.04 7.69 7.54 2jz7A10 LEU 20 H 0.01 0.19 0.15 -0.55 8.37 8.17 2jz7A10 LEU 20 HA -0.42 0.35 0.77 -0.75 4.35 4.29 2jz7A10 LEU 20 HB2 -0.07 -0.03 0.00 -0.04 1.64 1.50 2jz7A10 LEU 20 HB3 -0.16 -0.04 -0.10 -0.04 1.64 1.29 2jz7A10 LEU 20 HG -0.04 0.10 -0.07 -0.04 1.64 1.59 2jz7A10 LEU 20 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 2jz7A10 LEU 20 HD23 -0.09 -0.01 -0.54 -0.04 0.89 0.21 2jz7A10 TYR 21 H -1.12 0.39 0.31 -0.55 8.29 7.32 2jz7A10 TYR 21 HA 0.00 0.14 0.87 -0.75 4.56 4.82 2jz7A10 TYR 21 HB2 0.00 0.09 -0.06 -0.04 3.06 3.05 2jz7A10 TYR 21 HB3 0.00 -0.01 0.05 -0.04 2.98 2.98 2jz7A10 TYR 21 HD2 0.00 -0.05 -0.24 -0.04 7.15 6.83 2jz7A10 TYR 21 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.75 2jz7A10 SER 22 H 0.11 0.11 0.17 -0.55 8.46 8.30 2jz7A10 SER 22 HA 0.01 0.24 0.72 -0.75 4.49 4.71 2jz7A10 SER 22 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 2jz7A10 SER 22 HB3 0.04 -0.01 0.20 -0.04 3.93 4.12 2jz7A10 LEU 23 H 0.02 0.68 0.39 -0.55 8.37 8.91 2jz7A10 LEU 23 HA 0.06 0.13 0.70 -0.75 4.35 4.48 2jz7A10 LEU 23 HB2 0.02 -0.03 -0.06 -0.04 1.64 1.53 2jz7A10 LEU 23 HB3 0.04 0.03 0.08 -0.04 1.64 1.74 2jz7A10 LEU 23 HG 0.04 0.01 -0.27 -0.04 1.64 1.38 2jz7A10 LEU 23 HD13 -0.00 -0.02 -0.35 -0.04 0.93 0.52 2jz7A10 LEU 23 HD23 0.14 0.02 -0.11 -0.04 0.89 0.90 2jz7A10 GLY 24 H 0.02 0.01 0.03 -0.55 8.43 7.94 2jz7A10 GLY 24 HA2 0.02 0.00 0.30 -0.51 4.01 3.82 2jz7A10 GLY 24 HA3 0.02 0.25 0.81 -0.51 4.01 4.58 2jz7A10 ILE 25 H 0.01 0.19 0.20 -0.55 8.25 8.11 2jz7A10 ILE 25 HA 0.01 0.12 1.14 -0.75 4.18 4.69 2jz7A10 ILE 25 HB 0.02 -0.07 0.08 -0.04 1.89 1.87 2jz7A10 ILE 25 HG12 0.04 0.22 0.08 -0.04 1.49 1.78 2jz7A10 ILE 25 HG13 0.02 -0.07 0.01 -0.04 1.21 1.14 2jz7A10 ILE 25 HG23 0.02 0.01 -0.13 -0.04 0.93 0.78 2jz7A10 ILE 25 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.82 2jz7A10 ALA 26 H 0.01 0.54 0.33 -0.55 8.40 8.73 2jz7A10 ALA 26 HA 0.02 0.18 0.89 -0.75 4.34 4.67 2jz7A10 ALA 26 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.30 2jz7A10 SER 27 H 0.02 0.28 0.14 -0.55 8.46 8.35 2jz7A10 SER 27 HA 0.05 0.11 0.59 -0.75 4.49 4.48 2jz7A10 SER 27 HB2 0.04 0.03 -0.23 -0.04 3.95 3.76 2jz7A10 SER 27 HB3 0.03 -0.04 -0.02 -0.04 3.93 3.85 2jz7A10 THR 28 H 0.05 0.27 0.09 -0.55 8.28 8.14 2jz7A10 THR 28 HA 0.03 0.18 0.71 -0.75 4.39 4.56 2jz7A10 THR 28 HB 0.03 0.09 -0.29 -0.04 4.32 4.11 2jz7A10 THR 28 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.03 2jz7A10 ILE 29 H 0.03 0.31 0.15 -0.55 8.25 8.19 2jz7A10 ILE 29 HA 0.06 -0.03 0.97 -0.75 4.18 4.43 2jz7A10 ILE 29 HB 0.04 0.02 0.02 -0.04 1.89 1.93 2jz7A10 ILE 29 HG12 0.03 0.09 -0.23 -0.04 1.49 1.34 2jz7A10 ILE 29 HG13 0.05 -0.25 0.02 -0.04 1.21 0.99 2jz7A10 ILE 29 HG23 0.02 0.04 0.07 -0.04 0.93 1.02 2jz7A10 ILE 29 HD13 0.03 0.01 -0.00 -0.04 0.88 0.88 2jz7A10 SER 30 H 0.05 -0.20 0.20 -0.55 8.46 7.97 2jz7A10 SER 30 HA 0.03 0.10 0.43 -0.75 4.49 4.29 2jz7A10 SER 30 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 2jz7A10 SER 30 HB3 0.02 0.18 0.02 -0.04 3.93 4.12 2jz7A10 ASP 31 H 0.05 -0.28 0.18 -0.55 8.40 7.80 2jz7A10 ASP 31 HA 0.04 -0.15 0.40 -0.75 4.63 4.17 2jz7A10 ASP 31 HB2 0.03 -0.06 -0.04 -0.04 2.71 2.60 2jz7A10 ASP 31 HB3 0.02 0.33 0.02 -0.04 2.70 3.04 2jz7A10 ASN 32 H 0.02 0.04 0.11 -0.55 8.53 8.15 2jz7A10 ASN 32 HA 0.01 0.03 0.46 -0.75 4.76 4.51 2jz7A10 ASN 32 HB2 0.01 0.05 -0.30 -0.04 2.88 2.60 2jz7A10 ASN 32 HB3 0.01 0.06 0.31 -0.04 2.79 3.14 2jz7A10 ASN 32 HD21 -0.00 0.04 0.02 -0.04 7.03 7.04 2jz7A10 ASN 32 HD22 0.00 0.06 -0.00 -0.04 7.74 7.76 2jz7A10 VAL 33 H 0.00 0.27 0.16 -0.55 8.24 8.12 2jz7A10 VAL 33 HA 0.05 0.06 0.36 -0.75 4.13 3.85 2jz7A10 VAL 33 HB -0.00 0.22 -0.33 -0.04 2.12 1.97 2jz7A10 VAL 33 HG13 0.04 0.02 -0.19 -0.04 0.97 0.79 2jz7A10 VAL 33 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 2jz7A10 ASP 34 H 0.00 0.10 -0.14 -0.55 8.40 7.81 2jz7A10 ASP 34 HA 0.00 0.09 0.34 -0.75 4.63 4.30 2jz7A10 ASP 34 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 2jz7A10 ASP 34 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 2jz7A10 GLU 35 H 0.02 0.15 -0.58 -0.55 8.60 7.63 2jz7A10 GLU 35 HA 0.01 0.09 0.51 -0.75 4.29 4.15 2jz7A10 GLU 35 HB2 0.02 0.27 0.06 -0.04 2.09 2.40 2jz7A10 GLU 35 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.94 2jz7A10 GLU 35 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 2jz7A10 GLU 35 HG3 0.01 -0.15 -0.03 -0.04 2.34 2.13 2jz7A10 ILE 36 H 0.04 0.22 -0.24 -0.55 8.25 7.72 2jz7A10 ILE 36 HA 0.05 0.05 0.30 -0.75 4.18 3.83 2jz7A10 ILE 36 HB 0.08 0.02 0.16 -0.04 1.89 2.11 2jz7A10 ILE 36 HG12 0.06 0.01 -0.12 -0.04 1.49 1.40 2jz7A10 ILE 36 HG13 0.05 0.25 -0.12 -0.04 1.21 1.35 2jz7A10 ILE 36 HG23 0.09 -0.00 -0.17 -0.04 0.93 0.81 2jz7A10 ILE 36 HD13 0.09 -0.06 -0.09 -0.04 0.88 0.77 2jz7A10 VAL 37 H 0.07 0.66 -0.04 -0.55 8.24 8.38 2jz7A10 VAL 37 HA 0.16 0.04 0.30 -0.75 4.13 3.88 2jz7A10 VAL 37 HB 0.05 0.04 0.05 -0.04 2.12 2.23 2jz7A10 VAL 37 HG13 0.13 0.01 -0.17 -0.04 0.97 0.89 2jz7A10 VAL 37 HG23 0.10 -0.00 -0.05 -0.04 0.95 0.95 2jz7A10 GLU 38 H 0.03 0.40 -0.27 -0.55 8.60 8.22 2jz7A10 GLU 38 HA -0.04 0.01 0.37 -0.75 4.29 3.88 2jz7A10 GLU 38 HB2 -0.00 0.07 0.16 -0.04 2.09 2.29 2jz7A10 GLU 38 HB3 -0.02 -0.03 -0.00 -0.04 1.99 1.89 2jz7A10 GLU 38 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 2jz7A10 GLU 38 HG3 -0.01 0.02 0.11 -0.04 2.34 2.42 2jz7A10 ASN 39 H 0.02 0.61 -0.32 -0.55 8.53 8.30 2jz7A10 ASN 39 HA 0.01 0.00 0.41 -0.75 4.76 4.42 2jz7A10 ASN 39 HB2 0.03 0.06 0.16 -0.04 2.88 3.10 2jz7A10 ASN 39 HB3 0.02 -0.07 -0.05 -0.04 2.79 2.65 2jz7A10 ASN 39 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 2jz7A10 ASN 39 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 2jz7A10 LEU 40 H 0.06 0.76 -0.16 -0.55 8.37 8.48 2jz7A10 LEU 40 HA 0.05 -0.01 0.34 -0.75 4.35 3.97 2jz7A10 LEU 40 HB2 0.12 0.10 0.09 -0.04 1.64 1.91 2jz7A10 LEU 40 HB3 0.09 -0.04 -0.10 -0.04 1.64 1.55 2jz7A10 LEU 40 HG 0.06 0.11 -0.06 -0.04 1.64 1.71 2jz7A10 LEU 40 HD13 0.04 -0.03 -0.20 -0.04 0.93 0.70 2jz7A10 LEU 40 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.64 2jz7A10 ARG 41 H 0.06 0.68 -0.21 -0.55 8.46 8.44 2jz7A10 ARG 41 HA 0.12 -0.02 0.31 -0.75 4.34 3.99 2jz7A10 ARG 41 HB2 -0.22 0.03 0.09 -0.04 1.90 1.76 2jz7A10 ARG 41 HB3 -0.13 0.17 0.16 -0.04 1.80 1.96 2jz7A10 ARG 41 HG2 -0.24 -0.02 -0.24 -0.04 1.67 1.13 2jz7A10 ARG 41 HG3 -0.92 -0.03 -0.02 -0.04 1.67 0.67 2jz7A10 ARG 41 HD2 -0.41 -0.01 -0.04 -0.04 3.22 2.72 2jz7A10 ARG 41 HD3 -0.52 -0.03 -0.02 -0.04 3.22 2.61 2jz7A10 LYS 42 H -0.03 0.46 -0.18 -0.55 8.42 8.12 2jz7A10 LYS 42 HA -0.03 -0.01 0.36 -0.75 4.32 3.89 2jz7A10 LYS 42 HB2 -0.00 0.13 0.09 -0.04 1.87 2.04 2jz7A10 LYS 42 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.75 2jz7A10 LYS 42 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.37 2jz7A10 LYS 42 HG3 -0.04 0.21 0.13 -0.04 1.46 1.72 2jz7A10 LYS 42 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 2jz7A10 LYS 42 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 2jz7A10 LYS 42 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2jz7A10 LYS 42 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 2jz7A10 GLN 43 H 0.02 0.39 -0.40 -0.55 8.47 7.93 2jz7A10 GLN 43 HA 0.02 0.04 0.47 -0.75 4.36 4.13 2jz7A10 GLN 43 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 2jz7A10 GLN 43 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2jz7A10 GLN 43 HG2 0.02 -0.07 -0.04 -0.04 2.40 2.27 2jz7A10 GLN 43 HG3 0.02 0.01 -0.03 -0.04 2.39 2.35 2jz7A10 GLN 43 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2jz7A10 GLN 43 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 2jz7A10 VAL 44 H 0.06 0.87 -0.01 -0.55 8.24 8.61 2jz7A10 VAL 44 HA 0.05 0.02 0.45 -0.75 4.13 3.88 2jz7A10 VAL 44 HB 0.16 0.07 0.06 -0.04 2.12 2.37 2jz7A10 VAL 44 HG13 0.12 -0.04 -0.38 -0.04 0.97 0.64 2jz7A10 VAL 44 HG23 0.08 -0.03 -0.14 -0.04 0.95 0.82 2jz7A10 LYS 45 H 0.05 0.85 0.07 -0.55 8.42 8.84 2jz7A10 LYS 45 HA 0.05 0.11 0.40 -0.75 4.32 4.12 2jz7A10 LYS 45 HB2 -0.00 0.11 0.07 -0.04 1.87 2.01 2jz7A10 LYS 45 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.70 2jz7A10 LYS 45 HG2 0.05 0.05 -0.01 -0.04 1.46 1.51 2jz7A10 LYS 45 HG3 0.10 -0.02 -0.06 -0.04 1.46 1.43 2jz7A10 LYS 45 HD2 -0.08 -0.03 -0.06 -0.04 1.69 1.47 2jz7A10 LYS 45 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 2jz7A10 LYS 45 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2jz7A10 LYS 45 HE3 0.10 0.03 -0.04 -0.04 2.99 3.04 2jz7A10 ALA 46 H 0.02 0.35 -0.42 -0.55 8.40 7.80 2jz7A10 ALA 46 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 2jz7A10 ALA 46 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 2jz7A10 LYS 47 H 0.02 0.25 -0.56 -0.55 8.42 7.58 2jz7A10 LYS 47 HA 0.02 0.10 0.68 -0.75 4.32 4.37 2jz7A10 LYS 47 HB2 0.02 0.16 0.13 -0.04 1.87 2.14 2jz7A10 LYS 47 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 2jz7A10 LYS 47 HG2 0.02 -0.01 0.05 -0.04 1.46 1.47 2jz7A10 LYS 47 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.35 2jz7A10 LYS 47 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 2jz7A10 LYS 47 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2jz7A10 LYS 47 HE2 0.02 0.01 0.00 -0.04 2.99 2.99 2jz7A10 LYS 47 HE3 0.02 -0.04 0.04 -0.04 2.99 2.96 2jz7A10 GLY 48 H 0.03 0.24 -0.47 -0.55 8.43 7.67 2jz7A10 GLY 48 HA2 0.03 0.01 0.35 -0.51 4.01 3.89 2jz7A10 GLY 48 HA3 0.03 0.05 0.56 -0.51 4.01 4.14 2jz7A10 GLY 49 H 0.03 0.54 -0.00 -0.55 8.43 8.46 2jz7A10 GLY 49 HA2 -0.00 0.10 0.39 -0.51 4.01 3.98 2jz7A10 GLY 49 HA3 0.01 -0.12 0.29 -0.51 4.01 3.68 2jz7A10 MET 50 H -0.03 0.19 0.36 -0.55 8.47 8.44 2jz7A10 MET 50 HA -0.00 0.23 0.91 -0.75 4.52 4.90 2jz7A10 MET 50 HB2 -0.08 -0.11 0.11 -0.04 2.15 2.03 2jz7A10 MET 50 HB3 -0.08 -0.06 0.12 -0.04 2.03 1.97 2jz7A10 MET 50 HG2 -0.07 -0.09 -0.12 -0.04 2.63 2.31 2jz7A10 MET 50 HG3 -0.08 -0.03 -0.19 -0.04 2.56 2.22 2jz7A10 MET 50 HE3 -0.03 -0.03 -0.11 -0.04 2.10 1.89 2jz7A10 GLY 51 H -0.05 0.12 0.29 -0.55 8.43 8.24 2jz7A10 GLY 51 HA2 -0.11 -0.02 0.33 -0.51 4.01 3.71 2jz7A10 GLY 51 HA3 -0.29 0.23 0.61 -0.51 4.01 4.05 2jz7A10 LEU 52 H -0.14 0.36 0.31 -0.55 8.37 8.35 2jz7A10 LEU 52 HA -0.08 0.21 0.98 -0.75 4.35 4.72 2jz7A10 LEU 52 HB2 0.08 -0.08 -0.07 -0.04 1.64 1.52 2jz7A10 LEU 52 HB3 0.09 -0.01 -0.02 -0.04 1.64 1.67 2jz7A10 LEU 52 HG -0.24 0.05 0.16 -0.04 1.64 1.57 2jz7A10 LEU 52 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.75 2jz7A10 LEU 52 HD23 -0.38 -0.01 -0.12 -0.04 0.89 0.34 2jz7A10 ILE 53 H -0.14 0.15 0.29 -0.55 8.25 8.00 2jz7A10 ILE 53 HA -0.00 0.22 0.94 -0.75 4.18 4.58 2jz7A10 ILE 53 HB -0.03 -0.02 0.11 -0.04 1.89 1.91 2jz7A10 ILE 53 HG12 -0.05 0.19 -0.20 -0.04 1.49 1.38 2jz7A10 ILE 53 HG13 -0.04 -0.07 0.01 -0.04 1.21 1.06 2jz7A10 ILE 53 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.69 2jz7A10 ILE 53 HD13 -0.09 -0.04 0.16 -0.04 0.88 0.87 2jz7A10 ALA 54 H 0.01 0.97 0.37 -0.55 8.40 9.20 2jz7A10 ALA 54 HA -0.01 -0.15 0.36 -0.75 4.34 3.78 2jz7A10 ALA 54 HB3 -0.10 -0.01 0.15 -0.04 1.41 1.40 2jz7A10 PHE 55 H 0.11 0.04 0.07 -0.55 8.34 8.00 2jz7A10 PHE 55 HA -0.11 0.16 0.87 -0.75 4.62 4.79 2jz7A10 PHE 55 HB2 -0.04 -0.10 -0.00 -0.04 3.15 2.97 2jz7A10 PHE 55 HB3 -0.04 0.06 -0.05 -0.04 3.06 2.98 2jz7A10 PHE 55 HD2 -0.06 0.01 -0.21 -0.04 7.28 6.98 2jz7A10 PHE 55 HE2 -0.05 0.00 -0.16 -0.04 7.38 7.13 2jz7A10 PHE 55 HZ -0.02 -0.04 -0.11 -0.04 7.32 7.10 2jz7A10 ARG 56 H 0.12 -0.05 0.20 -0.55 8.46 8.18 2jz7A10 ARG 56 HA 0.09 0.19 0.88 -0.75 4.34 4.75 2jz7A10 ARG 56 HB2 0.21 0.03 -0.12 -0.04 1.90 1.98 2jz7A10 ARG 56 HB3 0.24 -0.02 -0.02 -0.04 1.80 1.96 2jz7A10 ARG 56 HG2 0.12 -0.03 0.04 -0.04 1.67 1.76 2jz7A10 ARG 56 HG3 0.12 0.04 0.08 -0.04 1.67 1.87 2jz7A10 ARG 56 HD2 0.28 0.02 -0.04 -0.04 3.22 3.45 2jz7A10 ARG 56 HD3 0.32 0.00 -0.03 -0.04 3.22 3.48 2jz7A10 ILE 57 H 0.10 -0.13 0.18 -0.55 8.25 7.86 2jz7A10 ILE 57 HA -0.11 0.24 0.79 -0.75 4.18 4.35 2jz7A10 ILE 57 HB -0.06 -0.13 0.06 -0.04 1.89 1.73 2jz7A10 ILE 57 HG12 0.02 0.06 -0.04 -0.04 1.49 1.50 2jz7A10 ILE 57 HG13 0.08 -0.08 0.10 -0.04 1.21 1.26 2jz7A10 ILE 57 HG23 -0.53 0.02 0.04 -0.04 0.93 0.43 2jz7A10 ILE 57 HD13 0.12 0.01 -0.05 -0.04 0.88 0.92 2jz7A10 THR 58 H -0.06 -0.12 0.19 -0.55 8.28 7.74 2jz7A10 THR 58 HA -0.03 0.11 0.43 -0.75 4.39 4.14 2jz7A10 THR 58 HB -0.04 -0.03 -0.08 -0.04 4.32 4.14 2jz7A10 THR 58 HG23 -0.07 0.05 0.06 -0.04 1.22 1.21 2jz7A10 CYS 59 H -0.05 -0.04 0.13 -0.55 8.50 7.98 2jz7A10 CYS 59 HA -0.02 -0.13 0.62 -0.75 4.58 4.30 2jz7A10 CYS 59 HB2 -0.03 0.23 -0.12 -0.04 2.97 3.02 2jz7A10 CYS 59 HB3 -0.03 -0.11 0.13 -0.04 2.97 2.93 2jz7A10 ALA 60 H -0.04 0.18 0.17 -0.55 8.40 8.16 2jz7A10 ALA 60 HA -0.02 0.00 0.47 -0.75 4.34 4.04 2jz7A10 ALA 60 HB3 -0.04 0.05 0.09 -0.04 1.41 1.48 2jz7A10 ASP 61 H -0.01 0.06 0.15 -0.55 8.40 8.05 2jz7A10 ASP 61 HA -0.11 0.24 0.67 -0.75 4.63 4.68 2jz7A10 ASP 61 HB2 0.05 -0.22 0.17 -0.04 2.71 2.67 2jz7A10 ASP 61 HB3 0.12 -0.04 -0.04 -0.04 2.70 2.69 2jz7A10 GLY 62 H 0.04 -0.02 0.16 -0.55 8.43 8.07 2jz7A10 GLY 62 HA2 0.05 -0.02 0.40 -0.51 4.01 3.94 2jz7A10 GLY 62 HA3 0.05 0.14 0.39 -0.51 4.01 4.08 2jz7A10 LYS 63 H 0.07 -0.03 0.05 -0.55 8.42 7.96 2jz7A10 LYS 63 HA 0.06 -0.07 0.34 -0.75 4.32 3.89 2jz7A10 LYS 63 HB2 0.06 0.26 0.08 -0.04 1.87 2.23 2jz7A10 LYS 63 HB3 0.03 0.03 0.10 -0.04 1.79 1.92 2jz7A10 LYS 63 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 2jz7A10 LYS 63 HG3 0.04 -0.17 -0.16 -0.04 1.46 1.13 2jz7A10 LYS 63 HD2 0.03 0.04 -0.08 -0.04 1.69 1.63 2jz7A10 LYS 63 HD3 0.02 0.04 -0.02 -0.04 1.68 1.69 2jz7A10 LYS 63 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2jz7A10 LYS 63 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2jz7A10 PHE 64 H 0.17 -0.27 -0.02 -0.55 8.34 7.66 2jz7A10 PHE 64 HA 0.03 0.30 0.77 -0.75 4.62 4.95 2jz7A10 PHE 64 HB2 0.03 0.19 -0.36 -0.04 3.15 2.97 2jz7A10 PHE 64 HB3 0.05 -0.19 -0.15 -0.04 3.06 2.73 2jz7A10 PHE 64 HD2 0.06 0.04 -0.18 -0.04 7.28 7.16 2jz7A10 PHE 64 HE2 0.11 -0.02 -0.03 -0.04 7.38 7.39 2jz7A10 PHE 64 HZ 0.07 0.00 -0.04 -0.04 7.32 7.32 2jz7A10 LEU 65 H 0.16 -0.28 0.10 -0.55 8.37 7.80 2jz7A10 LEU 65 HA 0.09 -0.04 0.42 -0.75 4.35 4.07 2jz7A10 LEU 65 HB2 0.01 -0.12 -0.13 -0.04 1.64 1.37 2jz7A10 LEU 65 HB3 -0.04 0.25 -0.03 -0.04 1.64 1.78 2jz7A10 LEU 65 HG 0.06 0.30 -0.15 -0.04 1.64 1.80 2jz7A10 LEU 65 HD13 0.03 -0.02 -0.28 -0.04 0.93 0.62 2jz7A10 LEU 65 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2jz7A10 GLY 66 H 0.15 0.01 0.15 -0.55 8.43 8.19 2jz7A10 GLY 66 HA2 0.31 0.06 0.33 -0.51 4.01 4.20 2jz7A10 GLY 66 HA3 0.13 -0.05 0.32 -0.51 4.01 3.89 2jz7A10 TYR 67 H -0.16 0.15 0.19 -0.55 8.29 7.92 2jz7A10 TYR 67 HA -0.02 0.18 0.75 -0.75 4.56 4.71 2jz7A10 TYR 67 HB2 -0.04 -0.01 0.07 -0.04 3.06 3.05 2jz7A10 TYR 67 HB3 -0.03 0.15 -0.18 -0.04 2.98 2.88 2jz7A10 TYR 67 HD2 -0.00 0.01 -0.11 -0.04 7.15 7.00 2jz7A10 TYR 67 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.80 2jz7A10 GLY 68 H 0.00 0.47 0.33 -0.55 8.43 8.69 2jz7A10 GLY 68 HA2 -0.25 0.20 0.71 -0.51 4.01 4.16 2jz7A10 GLY 68 HA3 -0.22 0.00 0.37 -0.51 4.01 3.65 2jz7A10 THR 69 H -0.09 0.23 0.29 -0.55 8.28 8.16 2jz7A10 THR 69 HA -0.01 0.11 1.05 -0.75 4.39 4.78 2jz7A10 THR 69 HB -0.03 -0.01 0.12 -0.04 4.32 4.37 2jz7A10 THR 69 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.14 2jz7A10 ILE 70 H -0.01 0.67 0.41 -0.55 8.25 8.78 2jz7A10 ILE 70 HA -0.02 0.15 0.79 -0.75 4.18 4.34 2jz7A10 ILE 70 HB 0.00 -0.05 0.04 -0.04 1.89 1.84 2jz7A10 ILE 70 HG12 0.01 -0.00 -0.12 -0.04 1.49 1.34 2jz7A10 ILE 70 HG13 0.00 -0.09 -0.12 -0.04 1.21 0.96 2jz7A10 ILE 70 HG23 0.00 0.02 -0.06 -0.04 0.93 0.85 2jz7A10 ILE 70 HD13 0.02 0.01 -0.29 -0.04 0.88 0.58 2jz7A10 VAL 71 H -0.05 0.16 0.34 -0.55 8.24 8.14 2jz7A10 VAL 71 HA -0.10 0.46 1.05 -0.75 4.13 4.78 2jz7A10 VAL 71 HB -0.16 -0.04 -0.04 -0.04 2.12 1.84 2jz7A10 VAL 71 HG13 -0.06 0.01 -0.36 -0.04 0.97 0.53 2jz7A10 VAL 71 HG23 -0.09 0.01 -0.06 -0.04 0.95 0.77 2jz7A10 LYS 72 H -0.47 0.27 0.30 -0.55 8.42 7.96 2jz7A10 LYS 72 HA -0.18 0.12 0.77 -0.75 4.32 4.28 2jz7A10 LYS 72 HB2 -0.06 0.11 -0.07 -0.04 1.87 1.81 2jz7A10 LYS 72 HB3 -0.14 -0.07 -0.01 -0.04 1.79 1.54 2jz7A10 LYS 72 HG2 0.08 -0.08 -0.33 -0.04 1.46 1.09 2jz7A10 LYS 72 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.46 2jz7A10 LYS 72 HD2 0.05 0.10 0.08 -0.04 1.69 1.88 2jz7A10 LYS 72 HD3 0.08 0.04 0.01 -0.04 1.68 1.76 2jz7A10 LYS 72 HE2 0.10 -0.01 -0.00 -0.04 2.99 3.03 2jz7A10 LYS 72 HE3 0.26 -0.09 -0.07 -0.04 2.99 3.06 2jz7A10 ALA 73 H -0.12 0.24 0.17 -0.55 8.40 8.13 2jz7A10 ALA 73 HA -0.17 0.47 1.09 -0.75 4.34 4.97 2jz7A10 ALA 73 HB3 -0.04 -0.06 -0.07 -0.04 1.41 1.20 2jz7A10 ASP 74 H 0.23 0.18 0.07 -0.55 8.40 8.33 2jz7A10 ASP 74 HA 0.09 0.12 0.76 -0.75 4.63 4.85 2jz7A10 ASP 74 HB2 0.20 0.06 -0.14 -0.04 2.71 2.79 2jz7A10 ASP 74 HB3 0.15 -0.05 0.15 -0.04 2.70 2.91 2jz7A10 GLU 75 H 0.06 0.11 0.01 -0.55 8.60 8.23 2jz7A10 GLU 75 HA 0.06 0.08 0.45 -0.75 4.29 4.13 2jz7A10 GLU 75 HB2 0.05 0.05 0.11 -0.04 2.09 2.26 2jz7A10 GLU 75 HB3 0.05 -0.14 0.25 -0.04 1.99 2.10 2jz7A10 GLU 75 HG2 0.04 0.03 0.08 -0.04 2.34 2.46 2jz7A10 GLU 75 HG3 0.04 -0.01 0.06 -0.04 2.34 2.39 2jz7A10 ALA 76 H 0.05 -0.09 0.20 -0.55 8.40 8.01 2jz7A10 ALA 76 HA 0.06 0.20 0.55 -0.75 4.34 4.39 2jz7A10 ALA 76 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 2jz7A10 GLN 77 H 0.07 -0.18 0.13 -0.55 8.47 7.94 2jz7A10 GLN 77 HA 0.06 0.11 0.44 -0.75 4.36 4.21 2jz7A10 GLN 77 HB2 0.10 0.06 0.13 -0.04 2.15 2.41 2jz7A10 GLN 77 HB3 0.08 -0.07 0.23 -0.04 2.02 2.22 2jz7A10 GLN 77 HG2 0.05 -0.19 0.15 -0.04 2.40 2.37 2jz7A10 GLN 77 HG3 0.05 0.07 0.09 -0.04 2.39 2.55 2jz7A10 GLN 77 HE21 0.04 -0.12 -0.28 -0.04 6.97 6.56 2jz7A10 GLN 77 HE22 0.03 0.05 -0.06 -0.04 7.69 7.66 2jz7A10 PHE 78 H 0.14 0.06 0.14 -0.55 8.34 8.13 2jz7A10 PHE 78 HA 0.01 -0.00 0.37 -0.75 4.62 4.25 2jz7A10 PHE 78 HB2 0.01 -0.10 -0.08 -0.04 3.15 2.95 2jz7A10 PHE 78 HB3 0.01 0.20 -0.05 -0.04 3.06 3.18 2jz7A10 PHE 78 HD2 0.01 -0.02 0.06 -0.04 7.28 7.29 2jz7A10 PHE 78 HE2 0.00 -0.03 -0.00 -0.04 7.38 7.31 2jz7A10 PHE 78 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.24 2jz7A10 THR 79 H -0.07 -0.09 -0.09 -0.55 8.28 7.49 2jz7A10 THR 79 HA -0.06 0.15 0.32 -0.75 4.39 4.04 2jz7A10 THR 79 HB -0.04 0.03 0.05 -0.04 4.32 4.32 2jz7A10 THR 79 HG23 -0.09 -0.02 -0.02 -0.04 1.22 1.05 2jz7A10 MET 80 H -0.09 0.15 0.06 -0.55 8.47 8.04 2jz7A10 MET 80 HA -0.19 0.07 0.63 -0.75 4.52 4.28 2jz7A10 MET 80 HB2 -0.25 0.17 -0.17 -0.04 2.15 1.86 2jz7A10 MET 80 HB3 -0.06 -0.03 0.10 -0.04 2.03 2.00 2jz7A10 MET 80 HG2 -0.04 -0.05 -0.21 -0.04 2.63 2.29 2jz7A10 MET 80 HG3 -0.10 0.00 0.01 -0.04 2.56 2.43 2jz7A10 MET 80 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 2jz7A10 ALA 81 H -0.08 0.27 -0.01 -0.55 8.40 8.04 2jz7A10 ALA 81 HA -0.03 0.19 0.43 -0.75 4.34 4.17 2jz7A10 ALA 81 HB3 -0.03 0.03 -0.06 -0.04 1.41 1.31