============================================================================= 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 34.602 -14.136 13.867 -99.200 -91.000 PHE 7 1.000 24.404 -10.977 1.986 -99.200 -91.000 TYR 21 0.840 28.593 4.197 9.553 -99.200 -91.000 PHE 55 1.000 19.121 -7.661 -4.274 -99.200 -91.000 PHE 64 1.000 17.045 -5.974 -17.747 -99.200 -91.000 TYR 67 0.840 18.743 0.664 -5.970 -99.200 -91.000 PHE 78 1.000 40.841 4.961 16.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz7A2 MET 1 HA 0.10 -0.01 0.17 -0.75 4.52 4.02 2jz7A2 MET 1 HB2 0.02 0.01 0.04 -0.04 2.15 2.17 2jz7A2 MET 1 HB3 -0.02 -0.05 0.02 -0.04 2.03 1.94 2jz7A2 MET 1 HG2 0.00 -0.00 -0.04 -0.04 2.63 2.55 2jz7A2 MET 1 HG3 -0.01 -0.03 -0.15 -0.04 2.56 2.33 2jz7A2 MET 1 HE3 0.10 -0.00 0.00 -0.04 2.10 2.16 2jz7A2 ILE 2 H -0.05 0.19 0.04 -0.55 8.25 7.89 2jz7A2 ILE 2 HA -0.38 0.01 0.51 -0.75 4.18 3.56 2jz7A2 ILE 2 HB -0.07 0.05 0.21 -0.04 1.89 2.04 2jz7A2 ILE 2 HG12 -0.06 0.03 0.11 -0.04 1.49 1.52 2jz7A2 ILE 2 HG13 -0.07 0.00 0.05 -0.04 1.21 1.15 2jz7A2 ILE 2 HG23 -0.14 -0.02 -0.04 -0.04 0.93 0.69 2jz7A2 ILE 2 HD13 -0.13 -0.01 -0.06 -0.04 0.88 0.65 2jz7A2 PHE 3 H -1.18 0.29 0.27 -0.55 8.34 7.17 2jz7A2 PHE 3 HA 0.01 0.20 0.62 -0.75 4.62 4.69 2jz7A2 PHE 3 HB2 0.01 0.00 0.14 -0.04 3.15 3.26 2jz7A2 PHE 3 HB3 0.01 0.04 0.01 -0.04 3.06 3.08 2jz7A2 PHE 3 HD2 0.01 0.04 -0.13 -0.04 7.28 7.16 2jz7A2 PHE 3 HE2 0.01 -0.02 0.01 -0.04 7.38 7.33 2jz7A2 PHE 3 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 2jz7A2 GLU 4 H -0.28 0.04 -0.34 -0.55 8.60 7.48 2jz7A2 GLU 4 HA 0.10 0.15 0.47 -0.75 4.29 4.26 2jz7A2 GLU 4 HB2 -0.12 -0.02 0.04 -0.04 2.09 1.95 2jz7A2 GLU 4 HB3 -0.03 0.01 0.17 -0.04 1.99 2.11 2jz7A2 GLU 4 HG2 -0.37 -0.08 -0.01 -0.04 2.34 1.84 2jz7A2 GLU 4 HG3 -0.14 -0.00 0.03 -0.04 2.34 2.18 2jz7A2 ASP 5 H 0.06 0.19 -1.27 -0.55 8.40 6.84 2jz7A2 ASP 5 HA 0.05 0.00 0.38 -0.75 4.63 4.31 2jz7A2 ASP 5 HB2 0.02 -0.05 0.02 -0.04 2.71 2.66 2jz7A2 ASP 5 HB3 0.01 0.15 -0.00 -0.04 2.70 2.82 2jz7A2 LYS 6 H 0.09 0.16 -0.07 -0.55 8.42 8.05 2jz7A2 LYS 6 HA 0.05 0.07 0.46 -0.75 4.32 4.15 2jz7A2 LYS 6 HB2 0.05 -0.03 0.14 -0.04 1.87 1.99 2jz7A2 LYS 6 HB3 0.06 0.15 -0.00 -0.04 1.79 1.96 2jz7A2 LYS 6 HG2 0.11 -0.07 -0.25 -0.04 1.46 1.21 2jz7A2 LYS 6 HG3 0.09 0.04 0.11 -0.04 1.46 1.66 2jz7A2 LYS 6 HD2 0.07 -0.04 0.04 -0.04 1.69 1.72 2jz7A2 LYS 6 HD3 0.13 -0.02 0.00 -0.04 1.68 1.75 2jz7A2 LYS 6 HE2 0.15 0.20 0.09 -0.04 2.99 3.39 2jz7A2 LYS 6 HE3 0.07 -0.01 0.06 -0.04 2.99 3.07 2jz7A2 PHE 7 H 0.15 0.11 0.05 -0.55 8.34 8.09 2jz7A2 PHE 7 HA -0.01 0.40 0.88 -0.75 4.62 5.13 2jz7A2 PHE 7 HB2 -0.02 0.02 -0.01 -0.04 3.15 3.10 2jz7A2 PHE 7 HB3 -0.02 -0.05 0.11 -0.04 3.06 3.06 2jz7A2 PHE 7 HD2 -0.04 0.04 -0.17 -0.04 7.28 7.07 2jz7A2 PHE 7 HE2 -0.10 -0.05 -0.17 -0.04 7.38 7.02 2jz7A2 PHE 7 HZ -0.18 -0.04 -0.14 -0.04 7.32 6.93 2jz7A2 ILE 8 H -0.42 0.44 0.35 -0.55 8.25 8.07 2jz7A2 ILE 8 HA -0.36 0.14 0.87 -0.75 4.18 4.07 2jz7A2 ILE 8 HB -0.21 -0.04 0.07 -0.04 1.89 1.66 2jz7A2 ILE 8 HG12 -0.10 0.01 -0.18 -0.04 1.49 1.17 2jz7A2 ILE 8 HG13 -0.11 0.12 -0.26 -0.04 1.21 0.92 2jz7A2 ILE 8 HG23 -0.14 -0.01 -0.12 -0.04 0.93 0.63 2jz7A2 ILE 8 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.69 2jz7A2 ILE 9 H -0.31 0.22 0.10 -0.55 8.25 7.71 2jz7A2 ILE 9 HA -0.28 0.24 0.91 -0.75 4.18 4.31 2jz7A2 ILE 9 HB -0.35 0.00 -0.18 -0.04 1.89 1.32 2jz7A2 ILE 9 HG12 0.00 0.01 -0.24 -0.04 1.49 1.21 2jz7A2 ILE 9 HG13 -0.13 0.01 -0.05 -0.04 1.21 1.00 2jz7A2 ILE 9 HG23 -0.05 -0.01 0.02 -0.04 0.93 0.84 2jz7A2 ILE 9 HD13 -0.29 -0.01 -0.10 -0.04 0.88 0.44 2jz7A2 THR 10 H -0.06 0.52 0.17 -0.55 8.28 8.36 2jz7A2 THR 10 HA -0.01 0.20 0.87 -0.75 4.39 4.68 2jz7A2 THR 10 HB -0.05 0.08 -0.14 -0.04 4.32 4.18 2jz7A2 THR 10 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.10 2jz7A2 THR 11 H 0.01 0.23 -0.02 -0.55 8.28 7.95 2jz7A2 THR 11 HA 0.02 -0.04 0.83 -0.75 4.39 4.45 2jz7A2 THR 11 HB 0.01 0.02 0.18 -0.04 4.32 4.49 2jz7A2 THR 11 HG23 -0.05 -0.01 -0.22 -0.04 1.22 0.90 2jz7A2 ALA 12 H -0.00 0.05 -0.23 -0.55 8.40 7.67 2jz7A2 ALA 12 HA -0.01 0.15 0.47 -0.75 4.34 4.19 2jz7A2 ALA 12 HB3 -0.01 0.03 0.03 -0.04 1.41 1.43 2jz7A2 ASP 13 H -0.00 0.11 0.06 -0.55 8.40 8.03 2jz7A2 ASP 13 HA 0.00 0.23 0.90 -0.75 4.63 5.01 2jz7A2 ASP 13 HB2 -0.00 -0.05 0.18 -0.04 2.71 2.79 2jz7A2 ASP 13 HB3 0.00 0.04 0.04 -0.04 2.70 2.74 2jz7A2 GLU 14 H -0.00 0.20 0.17 -0.55 8.60 8.41 2jz7A2 GLU 14 HA -0.00 0.10 0.45 -0.75 4.29 4.08 2jz7A2 GLU 14 HB2 0.00 -0.08 0.11 -0.04 2.09 2.07 2jz7A2 GLU 14 HB3 0.00 0.17 -0.15 -0.04 1.99 1.97 2jz7A2 GLU 14 HG2 0.00 -0.11 -0.19 -0.04 2.34 2.00 2jz7A2 GLU 14 HG3 0.00 0.03 -0.31 -0.04 2.34 2.02 2jz7A2 ILE 15 H -0.00 0.19 -0.00 -0.55 8.25 7.88 2jz7A2 ILE 15 HA -0.01 0.20 0.90 -0.75 4.18 4.51 2jz7A2 ILE 15 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 2jz7A2 ILE 15 HG12 -0.03 0.04 -0.16 -0.04 1.49 1.30 2jz7A2 ILE 15 HG13 -0.02 -0.18 -0.45 -0.04 1.21 0.51 2jz7A2 ILE 15 HG23 -0.02 0.03 -0.09 -0.04 0.93 0.81 2jz7A2 ILE 15 HD13 -0.05 0.02 -0.17 -0.04 0.88 0.64 2jz7A2 PRO 16 HA 0.00 0.06 0.40 -0.51 4.44 4.39 2jz7A2 PRO 16 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.25 2jz7A2 PRO 16 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2jz7A2 PRO 16 HG2 -0.00 0.06 0.04 -0.04 2.03 2.08 2jz7A2 PRO 16 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 2jz7A2 PRO 16 HD2 -0.01 0.13 0.19 -0.04 3.68 3.95 2jz7A2 PRO 16 HD3 -0.00 0.15 -0.23 -0.04 3.65 3.52 2jz7A2 GLY 17 H 0.00 0.13 0.13 -0.55 8.43 8.14 2jz7A2 GLY 17 HA2 0.00 -0.02 0.33 -0.51 4.01 3.82 2jz7A2 GLY 17 HA3 0.00 0.16 0.61 -0.51 4.01 4.27 2jz7A2 LEU 18 H 0.00 0.22 -0.42 -0.55 8.37 7.63 2jz7A2 LEU 18 HA 0.01 0.12 0.82 -0.75 4.35 4.54 2jz7A2 LEU 18 HB2 0.00 0.14 -0.04 -0.04 1.64 1.70 2jz7A2 LEU 18 HB3 0.01 0.00 -0.16 -0.04 1.64 1.45 2jz7A2 LEU 18 HG 0.00 -0.00 -0.38 -0.04 1.64 1.22 2jz7A2 LEU 18 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.78 2jz7A2 LEU 18 HD23 0.01 0.03 -0.01 -0.04 0.89 0.87 2jz7A2 GLN 19 H 0.02 0.15 0.10 -0.55 8.47 8.18 2jz7A2 GLN 19 HA 0.02 0.06 0.61 -0.75 4.36 4.31 2jz7A2 GLN 19 HB2 0.03 -0.09 0.25 -0.04 2.15 2.30 2jz7A2 GLN 19 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 2jz7A2 GLN 19 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 2jz7A2 GLN 19 HG3 0.01 0.02 -0.05 -0.04 2.39 2.33 2jz7A2 GLN 19 HE21 0.01 -0.01 0.05 -0.04 6.97 6.98 2jz7A2 GLN 19 HE22 0.01 0.05 0.05 -0.04 7.69 7.75 2jz7A2 LEU 20 H 0.03 0.16 0.20 -0.55 8.37 8.21 2jz7A2 LEU 20 HA 0.05 0.24 0.70 -0.75 4.35 4.58 2jz7A2 LEU 20 HB2 0.03 -0.05 0.07 -0.04 1.64 1.65 2jz7A2 LEU 20 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.56 2jz7A2 LEU 20 HG 0.02 0.16 -0.03 -0.04 1.64 1.75 2jz7A2 LEU 20 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 2jz7A2 LEU 20 HD23 0.01 -0.00 -0.46 -0.04 0.89 0.40 2jz7A2 TYR 21 H 0.10 0.26 0.32 -0.55 8.29 8.41 2jz7A2 TYR 21 HA 0.01 0.09 0.92 -0.75 4.56 4.83 2jz7A2 TYR 21 HB2 0.01 -0.02 -0.01 -0.04 3.06 3.00 2jz7A2 TYR 21 HB3 0.01 0.15 0.11 -0.04 2.98 3.21 2jz7A2 TYR 21 HD2 0.01 -0.07 -0.01 -0.04 7.15 7.03 2jz7A2 TYR 21 HE2 0.00 -0.09 -0.02 -0.04 6.85 6.71 2jz7A2 SER 22 H 0.04 0.10 0.14 -0.55 8.46 8.19 2jz7A2 SER 22 HA -0.20 0.12 0.48 -0.75 4.49 4.14 2jz7A2 SER 22 HB2 -0.03 0.00 0.16 -0.04 3.95 4.03 2jz7A2 SER 22 HB3 -0.05 0.00 0.16 -0.04 3.93 4.00 2jz7A2 LEU 23 H -0.23 0.64 0.41 -0.55 8.37 8.64 2jz7A2 LEU 23 HA -0.34 0.15 0.77 -0.75 4.35 4.17 2jz7A2 LEU 23 HB2 -0.15 -0.03 -0.38 -0.04 1.64 1.04 2jz7A2 LEU 23 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.48 2jz7A2 LEU 23 HG -0.23 0.02 -0.24 -0.04 1.64 1.15 2jz7A2 LEU 23 HD13 -0.01 0.01 -0.34 -0.04 0.93 0.54 2jz7A2 LEU 23 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 2jz7A2 GLY 24 H -0.13 -0.01 0.07 -0.55 8.43 7.82 2jz7A2 GLY 24 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.78 2jz7A2 GLY 24 HA3 -0.02 0.28 0.89 -0.51 4.01 4.65 2jz7A2 ILE 25 H 0.01 0.18 0.21 -0.55 8.25 8.10 2jz7A2 ILE 25 HA 0.04 0.21 1.13 -0.75 4.18 4.80 2jz7A2 ILE 25 HB 0.02 -0.08 0.03 -0.04 1.89 1.82 2jz7A2 ILE 25 HG12 0.07 -0.03 -0.01 -0.04 1.49 1.48 2jz7A2 ILE 25 HG13 0.12 0.16 0.11 -0.04 1.21 1.56 2jz7A2 ILE 25 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 2jz7A2 ILE 25 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.82 2jz7A2 ALA 26 H 0.08 0.66 0.39 -0.55 8.40 8.99 2jz7A2 ALA 26 HA 0.05 0.18 0.88 -0.75 4.34 4.69 2jz7A2 ALA 26 HB3 0.05 -0.00 -0.05 -0.04 1.41 1.37 2jz7A2 SER 27 H 0.06 0.28 0.20 -0.55 8.46 8.45 2jz7A2 SER 27 HA 0.16 0.21 0.79 -0.75 4.49 4.89 2jz7A2 SER 27 HB2 0.06 -0.02 -0.04 -0.04 3.95 3.91 2jz7A2 SER 27 HB3 0.07 0.04 -0.14 -0.04 3.93 3.85 2jz7A2 THR 28 H 0.13 0.44 0.23 -0.55 8.28 8.52 2jz7A2 THR 28 HA 0.06 0.10 0.73 -0.75 4.39 4.53 2jz7A2 THR 28 HB 0.07 -0.03 -0.07 -0.04 4.32 4.25 2jz7A2 THR 28 HG23 0.05 0.00 -0.21 -0.04 1.22 1.01 2jz7A2 ILE 29 H 0.05 0.23 0.14 -0.55 8.25 8.12 2jz7A2 ILE 29 HA 0.09 0.24 1.01 -0.75 4.18 4.76 2jz7A2 ILE 29 HB 0.04 -0.03 0.15 -0.04 1.89 2.01 2jz7A2 ILE 29 HG12 0.06 0.08 -0.01 -0.04 1.49 1.58 2jz7A2 ILE 29 HG13 0.05 -0.13 -0.32 -0.04 1.21 0.77 2jz7A2 ILE 29 HG23 0.05 0.04 -0.03 -0.04 0.93 0.95 2jz7A2 ILE 29 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 2jz7A2 SER 30 H 0.09 0.34 0.05 -0.55 8.46 8.40 2jz7A2 SER 30 HA -0.00 0.05 0.36 -0.75 4.49 4.14 2jz7A2 SER 30 HB2 0.01 -0.06 0.22 -0.04 3.95 4.08 2jz7A2 SER 30 HB3 0.02 0.26 0.22 -0.04 3.93 4.39 2jz7A2 ASP 31 H 0.03 0.28 0.17 -0.55 8.40 8.33 2jz7A2 ASP 31 HA 0.10 0.11 0.50 -0.75 4.63 4.59 2jz7A2 ASP 31 HB2 -0.03 -0.02 -0.07 -0.04 2.71 2.55 2jz7A2 ASP 31 HB3 -0.01 -0.08 0.11 -0.04 2.70 2.68 2jz7A2 ASN 32 H 0.08 0.17 0.08 -0.55 8.53 8.31 2jz7A2 ASN 32 HA 0.06 0.00 0.46 -0.75 4.76 4.52 2jz7A2 ASN 32 HB2 0.03 0.11 0.34 -0.04 2.88 3.32 2jz7A2 ASN 32 HB3 0.03 -0.04 0.10 -0.04 2.79 2.84 2jz7A2 ASN 32 HD21 0.03 -0.02 0.05 -0.04 7.03 7.06 2jz7A2 ASN 32 HD22 0.01 0.09 -0.06 -0.04 7.74 7.74 2jz7A2 VAL 33 H 0.07 0.20 0.14 -0.55 8.24 8.10 2jz7A2 VAL 33 HA 0.14 0.12 0.39 -0.75 4.13 4.03 2jz7A2 VAL 33 HB 0.09 0.01 0.08 -0.04 2.12 2.25 2jz7A2 VAL 33 HG13 0.22 0.03 -0.06 -0.04 0.97 1.11 2jz7A2 VAL 33 HG23 0.08 0.02 0.02 -0.04 0.95 1.03 2jz7A2 ASP 34 H 0.05 0.06 -0.15 -0.55 8.40 7.81 2jz7A2 ASP 34 HA 0.03 0.10 0.34 -0.75 4.63 4.35 2jz7A2 ASP 34 HB2 0.03 0.03 0.08 -0.04 2.71 2.80 2jz7A2 ASP 34 HB3 0.03 -0.03 0.04 -0.04 2.70 2.69 2jz7A2 GLU 35 H 0.04 0.10 -0.33 -0.55 8.60 7.85 2jz7A2 GLU 35 HA 0.00 0.10 0.54 -0.75 4.29 4.18 2jz7A2 GLU 35 HB2 0.03 0.23 0.17 -0.04 2.09 2.47 2jz7A2 GLU 35 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 2jz7A2 GLU 35 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 2jz7A2 GLU 35 HG3 0.02 -0.14 0.00 -0.04 2.34 2.18 2jz7A2 ILE 36 H 0.06 0.40 -0.15 -0.55 8.25 8.01 2jz7A2 ILE 36 HA 0.05 0.05 0.34 -0.75 4.18 3.87 2jz7A2 ILE 36 HB 0.17 -0.03 0.09 -0.04 1.89 2.07 2jz7A2 ILE 36 HG12 0.10 -0.02 -0.20 -0.04 1.49 1.33 2jz7A2 ILE 36 HG13 0.09 0.13 -0.11 -0.04 1.21 1.27 2jz7A2 ILE 36 HG23 0.22 0.00 -0.19 -0.04 0.93 0.92 2jz7A2 ILE 36 HD13 0.13 -0.03 -0.31 -0.04 0.88 0.63 2jz7A2 VAL 37 H 0.06 0.64 -0.08 -0.55 8.24 8.32 2jz7A2 VAL 37 HA -0.24 0.02 0.30 -0.75 4.13 3.46 2jz7A2 VAL 37 HB -0.01 0.09 0.09 -0.04 2.12 2.25 2jz7A2 VAL 37 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 2jz7A2 VAL 37 HG23 -0.13 -0.01 -0.03 -0.04 0.95 0.74 2jz7A2 GLU 38 H -0.04 0.44 -0.29 -0.55 8.60 8.17 2jz7A2 GLU 38 HA -0.12 -0.02 0.37 -0.75 4.29 3.77 2jz7A2 GLU 38 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 2jz7A2 GLU 38 HB3 -0.03 0.07 0.16 -0.04 1.99 2.15 2jz7A2 GLU 38 HG2 -0.05 0.01 -0.22 -0.04 2.34 2.05 2jz7A2 GLU 38 HG3 -0.07 -0.05 0.05 -0.04 2.34 2.23 2jz7A2 ASN 39 H -0.04 0.55 -0.33 -0.55 8.53 8.16 2jz7A2 ASN 39 HA -0.05 0.00 0.43 -0.75 4.76 4.39 2jz7A2 ASN 39 HB2 -0.00 0.12 0.19 -0.04 2.88 3.14 2jz7A2 ASN 39 HB3 -0.01 -0.05 -0.01 -0.04 2.79 2.68 2jz7A2 ASN 39 HD21 -0.01 -0.12 -0.00 -0.04 7.03 6.86 2jz7A2 ASN 39 HD22 -0.01 0.73 0.20 -0.04 7.74 8.63 2jz7A2 LEU 40 H -0.08 0.62 -0.16 -0.55 8.37 8.20 2jz7A2 LEU 40 HA -0.05 0.00 0.39 -0.75 4.35 3.93 2jz7A2 LEU 40 HB2 -0.18 0.10 0.07 -0.04 1.64 1.60 2jz7A2 LEU 40 HB3 -0.08 -0.07 -0.12 -0.04 1.64 1.33 2jz7A2 LEU 40 HG 0.01 0.17 -0.08 -0.04 1.64 1.69 2jz7A2 LEU 40 HD13 0.03 -0.02 -0.28 -0.04 0.93 0.62 2jz7A2 LEU 40 HD23 0.04 -0.00 -0.23 -0.04 0.89 0.66 2jz7A2 ARG 41 H -0.29 0.66 -0.15 -0.55 8.46 8.13 2jz7A2 ARG 41 HA -0.73 -0.03 0.29 -0.75 4.34 3.12 2jz7A2 ARG 41 HB2 -0.61 0.05 0.07 -0.04 1.90 1.38 2jz7A2 ARG 41 HB3 -0.30 0.11 0.11 -0.04 1.80 1.68 2jz7A2 ARG 41 HG2 -0.39 -0.02 -0.17 -0.04 1.67 1.05 2jz7A2 ARG 41 HG3 -1.20 -0.04 -0.04 -0.04 1.67 0.35 2jz7A2 ARG 41 HD2 -0.16 -0.02 -0.05 -0.04 3.22 2.95 2jz7A2 ARG 41 HD3 -0.25 -0.01 -0.03 -0.04 3.22 2.88 2jz7A2 LYS 42 H -0.16 0.45 -0.22 -0.55 8.42 7.93 2jz7A2 LYS 42 HA -0.09 -0.00 0.36 -0.75 4.32 3.84 2jz7A2 LYS 42 HB2 -0.06 0.15 0.10 -0.04 1.87 2.02 2jz7A2 LYS 42 HB3 -0.05 -0.04 0.05 -0.04 1.79 1.71 2jz7A2 LYS 42 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.34 2jz7A2 LYS 42 HG3 -0.09 0.24 0.13 -0.04 1.46 1.69 2jz7A2 LYS 42 HD2 -0.04 0.00 0.01 -0.04 1.69 1.63 2jz7A2 LYS 42 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 2jz7A2 LYS 42 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 2jz7A2 LYS 42 HE3 -0.05 0.03 -0.05 -0.04 2.99 2.88 2jz7A2 GLN 43 H -0.08 0.38 -0.38 -0.55 8.47 7.84 2jz7A2 GLN 43 HA -0.03 0.02 0.48 -0.75 4.36 4.08 2jz7A2 GLN 43 HB2 -0.03 0.06 0.10 -0.04 2.15 2.25 2jz7A2 GLN 43 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 2jz7A2 GLN 43 HG2 0.00 -0.07 -0.01 -0.04 2.40 2.29 2jz7A2 GLN 43 HG3 -0.01 -0.01 -0.00 -0.04 2.39 2.33 2jz7A2 GLN 43 HE21 0.00 0.00 0.02 -0.04 6.97 6.96 2jz7A2 GLN 43 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 2jz7A2 VAL 44 H -0.09 0.81 -0.04 -0.55 8.24 8.37 2jz7A2 VAL 44 HA -0.00 -0.01 0.42 -0.75 4.13 3.79 2jz7A2 VAL 44 HB -0.11 0.09 0.05 -0.04 2.12 2.10 2jz7A2 VAL 44 HG13 0.14 -0.00 -0.42 -0.04 0.97 0.65 2jz7A2 VAL 44 HG23 0.05 -0.03 -0.17 -0.04 0.95 0.75 2jz7A2 LYS 45 H -0.08 0.77 0.03 -0.55 8.42 8.59 2jz7A2 LYS 45 HA 0.02 0.39 0.47 -0.75 4.32 4.44 2jz7A2 LYS 45 HB2 -0.04 -0.04 0.04 -0.04 1.87 1.79 2jz7A2 LYS 45 HB3 -0.03 -0.01 -0.00 -0.04 1.79 1.70 2jz7A2 LYS 45 HG2 0.02 -0.06 -0.06 -0.04 1.46 1.32 2jz7A2 LYS 45 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 2jz7A2 LYS 45 HD2 0.06 0.32 0.05 -0.04 1.69 2.08 2jz7A2 LYS 45 HD3 0.06 -0.13 -0.06 -0.04 1.68 1.52 2jz7A2 LYS 45 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.00 2jz7A2 LYS 45 HE3 0.08 0.03 0.00 -0.04 2.99 3.06 2jz7A2 ALA 46 H -0.03 0.40 -0.29 -0.55 8.40 7.93 2jz7A2 ALA 46 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 2jz7A2 ALA 46 HB3 -0.01 -0.02 0.14 -0.04 1.41 1.48 2jz7A2 LYS 47 H -0.00 0.31 -0.45 -0.55 8.42 7.72 2jz7A2 LYS 47 HA 0.01 0.07 0.59 -0.75 4.32 4.24 2jz7A2 LYS 47 HB2 -0.00 0.18 0.16 -0.04 1.87 2.16 2jz7A2 LYS 47 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 2jz7A2 LYS 47 HG2 0.01 -0.03 0.08 -0.04 1.46 1.47 2jz7A2 LYS 47 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 2jz7A2 LYS 47 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 2jz7A2 LYS 47 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 2jz7A2 LYS 47 HE2 -0.02 0.06 0.07 -0.04 2.99 3.07 2jz7A2 LYS 47 HE3 -0.00 -0.08 0.08 -0.04 2.99 2.95 2jz7A2 GLY 48 H 0.01 0.33 -0.64 -0.55 8.43 7.58 2jz7A2 GLY 48 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 2jz7A2 GLY 48 HA3 0.03 0.07 0.73 -0.51 4.01 4.32 2jz7A2 GLY 49 H 0.02 0.28 -0.03 -0.55 8.43 8.15 2jz7A2 GLY 49 HA2 0.02 0.12 0.42 -0.51 4.01 4.06 2jz7A2 GLY 49 HA3 0.03 -0.11 0.31 -0.51 4.01 3.73 2jz7A2 MET 50 H 0.04 0.25 0.35 -0.55 8.47 8.56 2jz7A2 MET 50 HA 0.11 0.20 0.88 -0.75 4.52 4.95 2jz7A2 MET 50 HB2 0.05 0.05 0.16 -0.04 2.15 2.37 2jz7A2 MET 50 HB3 0.04 0.04 0.07 -0.04 2.03 2.14 2jz7A2 MET 50 HG2 0.01 -0.03 -0.21 -0.04 2.63 2.36 2jz7A2 MET 50 HG3 0.02 -0.04 -0.00 -0.04 2.56 2.50 2jz7A2 MET 50 HE3 -0.00 -0.03 -0.15 -0.04 2.10 1.88 2jz7A2 GLY 51 H 0.06 0.13 0.20 -0.55 8.43 8.27 2jz7A2 GLY 51 HA2 -0.16 0.04 0.65 -0.51 4.01 4.02 2jz7A2 GLY 51 HA3 -0.09 0.01 0.34 -0.51 4.01 3.76 2jz7A2 LEU 52 H -0.20 0.55 0.30 -0.55 8.37 8.47 2jz7A2 LEU 52 HA 0.04 0.18 0.81 -0.75 4.35 4.63 2jz7A2 LEU 52 HB2 0.20 -0.02 -0.05 -0.04 1.64 1.73 2jz7A2 LEU 52 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 2jz7A2 LEU 52 HG 0.06 0.12 -0.12 -0.04 1.64 1.66 2jz7A2 LEU 52 HD13 0.06 0.05 -0.21 -0.04 0.93 0.79 2jz7A2 LEU 52 HD23 0.00 0.00 -0.19 -0.04 0.89 0.66 2jz7A2 ILE 53 H 0.02 0.31 0.20 -0.55 8.25 8.23 2jz7A2 ILE 53 HA -0.00 0.08 0.82 -0.75 4.18 4.32 2jz7A2 ILE 53 HB -0.00 0.03 0.05 -0.04 1.89 1.92 2jz7A2 ILE 53 HG12 0.00 -0.03 -0.00 -0.04 1.49 1.42 2jz7A2 ILE 53 HG13 0.01 0.13 0.13 -0.04 1.21 1.44 2jz7A2 ILE 53 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.62 2jz7A2 ILE 53 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 2jz7A2 ALA 54 H 0.01 0.05 0.00 -0.55 8.40 7.92 2jz7A2 ALA 54 HA -0.01 -0.09 0.30 -0.75 4.34 3.78 2jz7A2 ALA 54 HB3 -0.01 0.05 0.07 -0.04 1.41 1.49 2jz7A2 PHE 55 H 0.10 0.20 -0.03 -0.55 8.34 8.06 2jz7A2 PHE 55 HA -0.16 0.34 0.76 -0.75 4.62 4.81 2jz7A2 PHE 55 HB2 -0.03 0.01 -0.16 -0.04 3.15 2.93 2jz7A2 PHE 55 HB3 -0.04 -0.05 -0.03 -0.04 3.06 2.90 2jz7A2 PHE 55 HD2 -0.04 0.08 -0.07 -0.04 7.28 7.20 2jz7A2 PHE 55 HE2 -0.00 -0.05 -0.13 -0.04 7.38 7.16 2jz7A2 PHE 55 HZ 0.01 -0.09 -0.12 -0.04 7.32 7.08 2jz7A2 ARG 56 H -0.35 0.32 -0.15 -0.55 8.46 7.73 2jz7A2 ARG 56 HA -0.27 0.01 0.42 -0.75 4.34 3.75 2jz7A2 ARG 56 HB2 -0.25 0.04 0.01 -0.04 1.90 1.66 2jz7A2 ARG 56 HB3 -0.15 -0.07 -0.07 -0.04 1.80 1.47 2jz7A2 ARG 56 HG2 -0.11 0.00 -0.10 -0.04 1.67 1.42 2jz7A2 ARG 56 HG3 -0.16 0.07 -0.10 -0.04 1.67 1.44 2jz7A2 ARG 56 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.09 2jz7A2 ARG 56 HD3 -0.04 -0.00 -0.03 -0.04 3.22 3.10 2jz7A2 ILE 57 H -0.26 0.07 0.07 -0.55 8.25 7.58 2jz7A2 ILE 57 HA -0.41 0.14 0.57 -0.75 4.18 3.72 2jz7A2 ILE 57 HB -0.14 -0.10 0.20 -0.04 1.89 1.82 2jz7A2 ILE 57 HG12 -0.26 0.05 0.01 -0.04 1.49 1.25 2jz7A2 ILE 57 HG13 -0.07 -0.01 0.02 -0.04 1.21 1.11 2jz7A2 ILE 57 HG23 -0.07 0.00 -0.06 -0.04 0.93 0.76 2jz7A2 ILE 57 HD13 -0.24 0.01 -0.09 -0.04 0.88 0.52 2jz7A2 THR 58 H -0.12 0.08 0.02 -0.55 8.28 7.71 2jz7A2 THR 58 HA -0.12 0.31 0.89 -0.75 4.39 4.72 2jz7A2 THR 58 HB -0.17 0.10 0.10 -0.04 4.32 4.31 2jz7A2 THR 58 HG23 -0.21 0.04 -0.15 -0.04 1.22 0.87 2jz7A2 CYS 59 H -0.05 0.15 -0.18 -0.55 8.50 7.87 2jz7A2 CYS 59 HA -0.05 0.16 0.51 -0.75 4.58 4.45 2jz7A2 CYS 59 HB2 -0.01 -0.03 0.17 -0.04 2.97 3.06 2jz7A2 CYS 59 HB3 -0.04 0.03 0.02 -0.04 2.97 2.95 2jz7A2 ALA 60 H -0.01 0.09 0.08 -0.55 8.40 8.01 2jz7A2 ALA 60 HA -0.03 0.21 0.49 -0.75 4.34 4.26 2jz7A2 ALA 60 HB3 -0.01 0.00 0.14 -0.04 1.41 1.50 2jz7A2 ASP 61 H -0.01 0.13 0.07 -0.55 8.40 8.04 2jz7A2 ASP 61 HA -0.03 0.16 0.44 -0.75 4.63 4.45 2jz7A2 ASP 61 HB2 -0.03 0.01 0.03 -0.04 2.71 2.68 2jz7A2 ASP 61 HB3 -0.02 0.04 0.15 -0.04 2.70 2.83 2jz7A2 GLY 62 H -0.03 -0.04 -1.35 -0.55 8.43 6.47 2jz7A2 GLY 62 HA2 0.02 0.14 0.41 -0.51 4.01 4.07 2jz7A2 GLY 62 HA3 -0.02 -0.14 0.22 -0.51 4.01 3.56 2jz7A2 LYS 63 H -0.06 0.54 -0.65 -0.55 8.42 7.69 2jz7A2 LYS 63 HA -0.33 0.08 0.31 -0.75 4.32 3.62 2jz7A2 LYS 63 HB2 -0.02 0.04 0.09 -0.04 1.87 1.94 2jz7A2 LYS 63 HB3 0.05 0.00 -0.03 -0.04 1.79 1.78 2jz7A2 LYS 63 HG2 -0.09 0.04 0.01 -0.04 1.46 1.38 2jz7A2 LYS 63 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2jz7A2 LYS 63 HD2 0.20 -0.01 -0.04 -0.04 1.69 1.80 2jz7A2 LYS 63 HD3 -0.40 0.03 0.05 -0.04 1.68 1.32 2jz7A2 LYS 63 HE2 0.06 -0.01 -0.00 -0.04 2.99 2.99 2jz7A2 LYS 63 HE3 0.10 -0.02 0.01 -0.04 2.99 3.03 2jz7A2 PHE 64 H 0.03 0.09 -0.21 -0.55 8.34 7.69 2jz7A2 PHE 64 HA 0.02 0.13 0.48 -0.75 4.62 4.49 2jz7A2 PHE 64 HB2 0.01 -0.07 0.03 -0.04 3.15 3.09 2jz7A2 PHE 64 HB3 0.02 0.07 0.24 -0.04 3.06 3.35 2jz7A2 PHE 64 HD2 0.01 -0.09 -0.03 -0.04 7.28 7.12 2jz7A2 PHE 64 HE2 0.01 -0.09 0.03 -0.04 7.38 7.28 2jz7A2 PHE 64 HZ 0.00 -0.06 0.04 -0.04 7.32 7.26 2jz7A2 LEU 65 H 0.06 0.30 -0.10 -0.55 8.37 8.08 2jz7A2 LEU 65 HA 0.12 0.25 0.86 -0.75 4.35 4.83 2jz7A2 LEU 65 HB2 0.08 0.05 -0.06 -0.04 1.64 1.67 2jz7A2 LEU 65 HB3 0.07 -0.08 -0.01 -0.04 1.64 1.58 2jz7A2 LEU 65 HG 0.20 -0.04 -0.42 -0.04 1.64 1.35 2jz7A2 LEU 65 HD13 0.11 0.03 -0.13 -0.04 0.93 0.90 2jz7A2 LEU 65 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2jz7A2 GLY 66 H 0.14 0.55 0.27 -0.55 8.43 8.85 2jz7A2 GLY 66 HA2 0.04 0.26 0.92 -0.51 4.01 4.73 2jz7A2 GLY 66 HA3 0.17 -0.05 0.29 -0.51 4.01 3.91 2jz7A2 TYR 67 H -0.24 0.26 0.21 -0.55 8.29 7.97 2jz7A2 TYR 67 HA 0.09 0.16 0.63 -0.75 4.56 4.69 2jz7A2 TYR 67 HB2 0.04 0.07 0.28 -0.04 3.06 3.41 2jz7A2 TYR 67 HB3 0.04 -0.07 -0.07 -0.04 2.98 2.84 2jz7A2 TYR 67 HD2 0.02 0.00 -0.15 -0.04 7.15 6.98 2jz7A2 TYR 67 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 2jz7A2 GLY 68 H 0.25 0.38 0.31 -0.55 8.43 8.83 2jz7A2 GLY 68 HA2 0.02 0.11 0.47 -0.51 4.01 4.10 2jz7A2 GLY 68 HA3 0.06 0.10 0.43 -0.51 4.01 4.10 2jz7A2 THR 69 H 0.05 0.27 0.25 -0.55 8.28 8.31 2jz7A2 THR 69 HA 0.04 0.18 1.00 -0.75 4.39 4.85 2jz7A2 THR 69 HB 0.02 -0.02 0.15 -0.04 4.32 4.42 2jz7A2 THR 69 HG23 -0.02 0.05 -0.00 -0.04 1.22 1.21 2jz7A2 ILE 70 H -0.01 0.65 0.32 -0.55 8.25 8.66 2jz7A2 ILE 70 HA 0.01 0.09 0.65 -0.75 4.18 4.18 2jz7A2 ILE 70 HB -0.04 -0.04 -0.11 -0.04 1.89 1.66 2jz7A2 ILE 70 HG12 0.02 -0.03 -0.19 -0.04 1.49 1.25 2jz7A2 ILE 70 HG13 0.01 -0.03 -0.20 -0.04 1.21 0.94 2jz7A2 ILE 70 HG23 -0.00 0.03 -0.01 -0.04 0.93 0.90 2jz7A2 ILE 70 HD13 -0.00 0.04 -0.22 -0.04 0.88 0.66 2jz7A2 VAL 71 H -0.01 0.23 0.29 -0.55 8.24 8.21 2jz7A2 VAL 71 HA -0.13 0.42 0.83 -0.75 4.13 4.49 2jz7A2 VAL 71 HB -0.01 -0.09 0.01 -0.04 2.12 1.99 2jz7A2 VAL 71 HG13 -0.04 -0.01 -0.44 -0.04 0.97 0.44 2jz7A2 VAL 71 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.87 2jz7A2 LYS 72 H 0.00 0.19 0.34 -0.55 8.42 8.39 2jz7A2 LYS 72 HA 0.03 0.08 0.84 -0.75 4.32 4.51 2jz7A2 LYS 72 HB2 0.05 0.13 0.08 -0.04 1.87 2.10 2jz7A2 LYS 72 HB3 0.03 -0.02 -0.29 -0.04 1.79 1.48 2jz7A2 LYS 72 HG2 0.24 -0.13 -0.06 -0.04 1.46 1.47 2jz7A2 LYS 72 HG3 0.14 0.15 -0.45 -0.04 1.46 1.26 2jz7A2 LYS 72 HD2 0.14 -0.01 -0.15 -0.04 1.69 1.63 2jz7A2 LYS 72 HD3 0.32 -0.08 -0.17 -0.04 1.68 1.70 2jz7A2 LYS 72 HE2 0.10 -0.13 -0.09 -0.04 2.99 2.84 2jz7A2 LYS 72 HE3 0.08 0.18 -0.19 -0.04 2.99 3.02 2jz7A2 ALA 73 H 0.04 0.20 0.21 -0.55 8.40 8.29 2jz7A2 ALA 73 HA 0.06 0.38 1.09 -0.75 4.34 5.12 2jz7A2 ALA 73 HB3 0.02 -0.05 0.05 -0.04 1.41 1.39 2jz7A2 ASP 74 H 0.03 0.06 0.19 -0.55 8.40 8.13 2jz7A2 ASP 74 HA 0.01 -0.05 0.35 -0.75 4.63 4.18 2jz7A2 ASP 74 HB2 0.00 -0.09 -0.22 -0.04 2.71 2.37 2jz7A2 ASP 74 HB3 0.01 0.36 0.42 -0.04 2.70 3.44 2jz7A2 GLU 75 H 0.01 0.06 0.14 -0.55 8.60 8.26 2jz7A2 GLU 75 HA 0.01 0.13 0.65 -0.75 4.29 4.33 2jz7A2 GLU 75 HB2 0.04 -0.19 0.09 -0.04 2.09 1.98 2jz7A2 GLU 75 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2jz7A2 GLU 75 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 2jz7A2 GLU 75 HG3 0.01 0.21 -0.33 -0.04 2.34 2.19 2jz7A2 ALA 76 H 0.05 -0.04 0.05 -0.55 8.40 7.91 2jz7A2 ALA 76 HA 0.05 0.30 0.68 -0.75 4.34 4.61 2jz7A2 ALA 76 HB3 0.07 -0.00 0.18 -0.04 1.41 1.62 2jz7A2 GLN 77 H 0.08 -0.02 0.19 -0.55 8.47 8.17 2jz7A2 GLN 77 HA 0.01 0.25 0.75 -0.75 4.36 4.61 2jz7A2 GLN 77 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 2jz7A2 GLN 77 HB3 0.02 0.08 -0.06 -0.04 2.02 2.02 2jz7A2 GLN 77 HG2 0.05 -0.05 0.02 -0.04 2.40 2.38 2jz7A2 GLN 77 HG3 0.08 -0.01 -0.12 -0.04 2.39 2.30 2jz7A2 GLN 77 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.94 2jz7A2 GLN 77 HE22 0.03 0.01 -0.02 -0.04 7.69 7.68 2jz7A2 PHE 78 H 0.18 -0.17 0.12 -0.55 8.34 7.92 2jz7A2 PHE 78 HA -0.00 0.10 0.43 -0.75 4.62 4.40 2jz7A2 PHE 78 HB2 -0.00 0.02 0.14 -0.04 3.15 3.27 2jz7A2 PHE 78 HB3 -0.01 -0.14 0.21 -0.04 3.06 3.07 2jz7A2 PHE 78 HD2 -0.01 -0.04 0.00 -0.04 7.28 7.20 2jz7A2 PHE 78 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.31 2jz7A2 PHE 78 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 2jz7A2 THR 79 H 0.24 -0.04 -0.01 -0.55 8.28 7.91 2jz7A2 THR 79 HA -0.32 0.04 0.40 -0.75 4.39 3.76 2jz7A2 THR 79 HB 0.05 -0.05 -0.04 -0.04 4.32 4.24 2jz7A2 THR 79 HG23 -0.02 0.04 -0.11 -0.04 1.22 1.09 2jz7A2 MET 80 H -0.14 0.06 0.12 -0.55 8.47 7.97 2jz7A2 MET 80 HA -0.07 0.11 0.41 -0.75 4.52 4.21 2jz7A2 MET 80 HB2 -0.07 -0.07 0.18 -0.04 2.15 2.15 2jz7A2 MET 80 HB3 -0.05 0.06 0.01 -0.04 2.03 2.00 2jz7A2 MET 80 HG2 -0.07 -0.02 0.05 -0.04 2.63 2.54 2jz7A2 MET 80 HG3 -0.08 0.07 0.04 -0.04 2.56 2.55 2jz7A2 MET 80 HE3 -0.10 -0.01 0.05 -0.04 2.10 2.00 2jz7A2 ALA 81 H -0.04 0.18 0.08 -0.55 8.40 8.08 2jz7A2 ALA 81 HA -0.02 0.09 0.26 -0.75 4.34 3.91 2jz7A2 ALA 81 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42