============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 20 0.840 -93.114 0.542-127.547 -99.200 -91.000 PHE 25 1.000 -90.548 -0.092-140.952 -99.200 -91.000 TRP 39 1.040 -89.185 7.732-133.941 -99.200 -91.000 TRP6 39 1.020 -91.364 8.020-133.065 -99.200 -91.000 TYR 56 0.840 -81.781 1.666-139.342 -99.200 -91.000 TYR 62 0.840 -75.574 8.076-138.108 -99.200 -91.000 TYR 65 0.840 -79.122 14.121-135.357 -99.200 -91.000 TYR 66 0.840 -85.448 18.639-128.665 -99.200 -91.000 HIS 74 0.900 -81.670 4.949-125.039 -99.200 -91.000 PHE 75 1.000 -84.805 4.235-134.070 -99.200 -91.000 TYR 100 0.840 -91.930 13.341-128.330 -99.200 -91.000 HIS 116 0.900 -100.735 15.136-131.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j1kZ1 SER 19 HA 0.01 -0.10 0.21 -0.75 4.49 3.86 2j1kZ1 SER 19 HB2 0.01 0.06 -0.07 -0.04 3.95 3.91 2j1kZ1 SER 19 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 2j1kZ1 LEU 20 H 0.01 -0.01 0.10 -0.55 8.37 7.92 2j1kZ1 LEU 20 HA 0.05 0.33 0.63 -0.75 4.35 4.60 2j1kZ1 LEU 20 HB2 0.01 -0.07 0.11 -0.04 1.64 1.64 2j1kZ1 LEU 20 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.48 2j1kZ1 LEU 20 HG 0.06 0.07 -0.16 -0.04 1.64 1.56 2j1kZ1 LEU 20 HD13 -0.08 0.01 -0.40 -0.04 0.93 0.42 2j1kZ1 LEU 20 HD23 -0.05 0.01 -0.48 -0.04 0.89 0.32 2j1kZ1 SER 21 H 0.08 0.38 0.32 -0.55 8.46 8.70 2j1kZ1 SER 21 HA 0.02 0.14 0.89 -0.75 4.49 4.79 2j1kZ1 SER 21 HB2 0.04 -0.04 0.03 -0.04 3.95 3.94 2j1kZ1 SER 21 HB3 0.03 0.02 0.02 -0.04 3.93 3.95 2j1kZ1 ILE 22 H 0.02 0.20 0.16 -0.55 8.25 8.08 2j1kZ1 ILE 22 HA 0.10 0.28 0.95 -0.75 4.18 4.75 2j1kZ1 ILE 22 HB 0.00 0.01 -0.06 -0.04 1.89 1.79 2j1kZ1 ILE 22 HG12 0.09 0.03 -0.29 -0.04 1.49 1.28 2j1kZ1 ILE 22 HG13 0.01 -0.11 -0.39 -0.04 1.21 0.68 2j1kZ1 ILE 22 HG23 0.03 0.04 -0.24 -0.04 0.93 0.72 2j1kZ1 ILE 22 HD13 -0.10 -0.02 -0.33 -0.04 0.88 0.39 2j1kZ1 THR 23 H 0.06 0.45 0.17 -0.55 8.28 8.40 2j1kZ1 THR 23 HA 0.03 0.04 0.62 -0.75 4.39 4.32 2j1kZ1 THR 23 HB 0.04 -0.04 0.09 -0.04 4.32 4.37 2j1kZ1 THR 23 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.14 2j1kZ1 THR 24 H 0.02 0.09 0.17 -0.55 8.28 8.01 2j1kZ1 THR 24 HA 0.02 0.01 0.40 -0.75 4.39 4.07 2j1kZ1 THR 24 HB 0.03 0.03 0.09 -0.04 4.32 4.42 2j1kZ1 THR 24 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.14 2j1kZ1 PRO 25 HA -0.00 0.09 0.22 -0.51 4.44 4.24 2j1kZ1 PRO 25 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 2j1kZ1 PRO 25 HB3 -0.01 0.09 0.22 -0.04 2.02 2.29 2j1kZ1 PRO 25 HG2 0.01 0.01 0.12 -0.04 2.03 2.12 2j1kZ1 PRO 25 HG3 0.01 0.11 0.13 -0.04 2.03 2.23 2j1kZ1 PRO 25 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2j1kZ1 PRO 25 HD3 0.01 0.02 0.23 -0.04 3.65 3.88 2j1kZ1 GLU 26 H 0.02 0.12 -0.38 -0.55 8.60 7.82 2j1kZ1 GLU 26 HA 0.05 0.31 0.48 -0.75 4.29 4.38 2j1kZ1 GLU 26 HB2 0.05 0.06 0.21 -0.04 2.09 2.36 2j1kZ1 GLU 26 HB3 0.03 -0.09 0.05 -0.04 1.99 1.94 2j1kZ1 GLU 26 HG2 0.07 -0.06 -0.23 -0.04 2.34 2.08 2j1kZ1 GLU 26 HG3 0.16 0.16 0.10 -0.04 2.34 2.72 2j1kZ1 GLU 27 H 0.09 0.46 0.37 -0.55 8.60 8.98 2j1kZ1 GLU 27 HA 0.04 0.08 0.63 -0.75 4.29 4.28 2j1kZ1 GLU 27 HB2 0.04 -0.02 0.12 -0.04 2.09 2.19 2j1kZ1 GLU 27 HB3 0.04 0.09 -0.02 -0.04 1.99 2.05 2j1kZ1 GLU 27 HG2 0.05 0.06 -0.02 -0.04 2.34 2.39 2j1kZ1 GLU 27 HG3 0.05 -0.05 -0.13 -0.04 2.34 2.16 2j1kZ1 MET 28 H 0.04 0.21 0.21 -0.55 8.47 8.38 2j1kZ1 MET 28 HA 0.09 0.12 1.02 -0.75 4.52 5.01 2j1kZ1 MET 28 HB2 0.02 -0.03 0.16 -0.04 2.15 2.26 2j1kZ1 MET 28 HB3 0.03 0.07 0.02 -0.04 2.03 2.10 2j1kZ1 MET 28 HG2 -0.02 0.03 0.01 -0.04 2.63 2.60 2j1kZ1 MET 28 HG3 0.03 -0.04 -0.25 -0.04 2.56 2.25 2j1kZ1 MET 28 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 2j1kZ1 ILE 29 H 0.05 0.62 0.29 -0.55 8.25 8.66 2j1kZ1 ILE 29 HA 0.02 0.13 0.98 -0.75 4.18 4.55 2j1kZ1 ILE 29 HB -0.02 -0.01 -0.02 -0.04 1.89 1.79 2j1kZ1 ILE 29 HG12 0.02 0.06 -0.31 -0.04 1.49 1.22 2j1kZ1 ILE 29 HG13 0.03 -0.05 -0.32 -0.04 1.21 0.82 2j1kZ1 ILE 29 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.81 2j1kZ1 ILE 29 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 2j1kZ1 GLU 30 H 0.01 0.18 0.19 -0.55 8.60 8.43 2j1kZ1 GLU 30 HA 0.01 0.24 0.90 -0.75 4.29 4.69 2j1kZ1 GLU 30 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 2j1kZ1 GLU 30 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 2j1kZ1 GLU 30 HG2 0.01 0.09 -0.16 -0.04 2.34 2.24 2j1kZ1 GLU 30 HG3 0.01 -0.02 -0.13 -0.04 2.34 2.16 2j1kZ1 LYS 31 H -0.00 0.32 0.19 -0.55 8.42 8.37 2j1kZ1 LYS 31 HA -0.00 0.11 0.59 -0.75 4.32 4.27 2j1kZ1 LYS 31 HB2 -0.03 0.00 -0.13 -0.04 1.87 1.68 2j1kZ1 LYS 31 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.76 2j1kZ1 LYS 31 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2j1kZ1 LYS 31 HG3 -0.01 0.28 -0.21 -0.04 1.46 1.48 2j1kZ1 LYS 31 HD2 -0.05 0.01 -0.25 -0.04 1.69 1.35 2j1kZ1 LYS 31 HD3 -0.04 -0.03 -0.25 -0.04 1.68 1.32 2j1kZ1 LYS 31 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 2j1kZ1 LYS 31 HE3 -0.01 0.05 -0.13 -0.04 2.99 2.86 2j1kZ1 ALA 32 H -0.00 0.14 0.11 -0.55 8.40 8.10 2j1kZ1 ALA 32 HA 0.00 0.18 0.82 -0.75 4.34 4.59 2j1kZ1 ALA 32 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2j1kZ1 LYS 33 H 0.00 0.09 0.09 -0.55 8.42 8.05 2j1kZ1 LYS 33 HA 0.00 0.04 0.13 -0.75 4.32 3.74 2j1kZ1 LYS 33 HB2 0.00 -0.02 0.08 -0.04 1.87 1.90 2j1kZ1 LYS 33 HB3 0.00 0.11 0.03 -0.04 1.79 1.89 2j1kZ1 LYS 33 HG2 0.01 -0.09 -0.05 -0.04 1.46 1.29 2j1kZ1 LYS 33 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 2j1kZ1 LYS 33 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2j1kZ1 LYS 33 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 2j1kZ1 LYS 33 HE2 0.01 0.09 0.05 -0.04 2.99 3.09 2j1kZ1 LYS 33 HE3 0.01 -0.13 0.12 -0.04 2.99 2.94 2j1kZ1 GLY 34 H -0.00 0.73 0.18 -0.55 8.43 8.79 2j1kZ1 GLY 34 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 2j1kZ1 GLY 34 HA3 0.00 0.08 0.45 -0.51 4.01 4.02 2j1kZ1 GLU 35 H -0.01 0.29 -0.42 -0.55 8.60 7.92 2j1kZ1 GLU 35 HA -0.01 0.14 0.58 -0.75 4.29 4.24 2j1kZ1 GLU 35 HB2 -0.01 0.09 0.01 -0.04 2.09 2.14 2j1kZ1 GLU 35 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.00 2j1kZ1 GLU 35 HG2 -0.00 -0.00 -0.04 -0.04 2.34 2.25 2j1kZ1 GLU 35 HG3 -0.00 0.19 -0.20 -0.04 2.34 2.29 2j1kZ1 THR 36 H -0.01 0.19 0.16 -0.55 8.28 8.08 2j1kZ1 THR 36 HA -0.02 0.27 0.98 -0.75 4.39 4.86 2j1kZ1 THR 36 HB -0.00 -0.01 0.12 -0.04 4.32 4.38 2j1kZ1 THR 36 HG23 0.01 0.00 -0.31 -0.04 1.22 0.88 2j1kZ1 ALA 37 H -0.06 0.82 0.21 -0.55 8.40 8.82 2j1kZ1 ALA 37 HA -0.03 0.10 0.66 -0.75 4.34 4.32 2j1kZ1 ALA 37 HB3 -0.14 0.01 -0.00 -0.04 1.41 1.23 2j1kZ1 TYR 38 H 0.08 0.20 0.14 -0.55 8.29 8.16 2j1kZ1 TYR 38 HA -0.10 0.22 0.91 -0.75 4.56 4.82 2j1kZ1 TYR 38 HB2 -0.04 -0.00 0.01 -0.04 3.06 2.98 2j1kZ1 TYR 38 HB3 -0.03 -0.01 0.15 -0.04 2.98 3.04 2j1kZ1 TYR 38 HD2 -0.02 0.03 -0.11 -0.04 7.15 7.01 2j1kZ1 TYR 38 HE2 0.02 -0.04 -0.15 -0.04 6.85 6.64 2j1kZ1 LEU 39 H -0.42 0.69 0.21 -0.55 8.37 8.30 2j1kZ1 LEU 39 HA -0.22 0.19 0.74 -0.75 4.35 4.32 2j1kZ1 LEU 39 HB2 -0.72 -0.09 0.09 -0.04 1.64 0.88 2j1kZ1 LEU 39 HB3 -0.14 0.06 -0.06 -0.04 1.64 1.46 2j1kZ1 LEU 39 HG -0.38 -0.01 -0.29 -0.04 1.64 0.92 2j1kZ1 LEU 39 HD13 -0.66 -0.01 -0.13 -0.04 0.93 0.09 2j1kZ1 LEU 39 HD23 -0.22 0.03 -0.18 -0.04 0.89 0.48 2j1kZ1 PRO 40 HA -0.29 -0.07 0.44 -0.51 4.44 4.02 2j1kZ1 PRO 40 HB2 0.03 0.03 -0.02 -0.04 2.28 2.27 2j1kZ1 PRO 40 HB3 -0.02 0.00 0.01 -0.04 2.02 1.97 2j1kZ1 PRO 40 HG2 0.02 0.09 0.11 -0.04 2.03 2.20 2j1kZ1 PRO 40 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2j1kZ1 PRO 40 HD2 -0.04 0.08 0.17 -0.04 3.68 3.85 2j1kZ1 PRO 40 HD3 -0.17 0.35 0.19 -0.04 3.65 3.97 2j1kZ1 CYS 41 H 0.14 0.04 -0.02 -0.55 8.50 8.11 2j1kZ1 CYS 41 HA 0.11 0.25 0.51 -0.75 4.58 4.69 2j1kZ1 CYS 41 HB2 0.33 0.10 -0.27 -0.04 2.97 3.09 2j1kZ1 CYS 41 HB3 0.43 0.00 -0.26 -0.04 2.97 3.11 2j1kZ1 LYS 42 H 0.10 0.24 0.04 -0.55 8.42 8.25 2j1kZ1 LYS 42 HA 0.05 0.11 0.98 -0.75 4.32 4.71 2j1kZ1 LYS 42 HB2 0.05 -0.05 0.12 -0.04 1.87 1.95 2j1kZ1 LYS 42 HB3 -0.02 0.14 0.07 -0.04 1.79 1.93 2j1kZ1 LYS 42 HG2 0.01 0.04 0.17 -0.04 1.46 1.64 2j1kZ1 LYS 42 HG3 0.09 -0.15 -0.04 -0.04 1.46 1.32 2j1kZ1 LYS 42 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 2j1kZ1 LYS 42 HD3 -0.00 0.08 -0.01 -0.04 1.68 1.70 2j1kZ1 LYS 42 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2j1kZ1 LYS 42 HE3 0.10 -0.07 -0.03 -0.04 2.99 2.95 2j1kZ1 PHE 43 H -0.41 0.51 0.24 -0.55 8.34 8.12 2j1kZ1 PHE 43 HA 0.00 0.25 1.09 -0.75 4.62 5.21 2j1kZ1 PHE 43 HB2 -0.01 0.05 -0.09 -0.04 3.15 3.07 2j1kZ1 PHE 43 HB3 -0.01 -0.05 -0.30 -0.04 3.06 2.66 2j1kZ1 PHE 43 HD2 0.01 0.01 -0.34 -0.04 7.28 6.92 2j1kZ1 PHE 43 HE2 -0.01 0.01 -0.22 -0.04 7.38 7.13 2j1kZ1 PHE 43 HZ -0.05 0.07 -0.23 -0.04 7.32 7.07 2j1kZ1 THR 44 H 0.16 0.60 0.31 -0.55 8.28 8.79 2j1kZ1 THR 44 HA 0.00 0.16 0.97 -0.75 4.39 4.76 2j1kZ1 THR 44 HB 0.05 -0.03 0.17 -0.04 4.32 4.47 2j1kZ1 THR 44 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 2j1kZ1 LEU 45 H 0.07 0.19 0.15 -0.55 8.37 8.23 2j1kZ1 LEU 45 HA 0.10 0.03 0.64 -0.75 4.35 4.37 2j1kZ1 LEU 45 HB2 0.07 0.02 0.05 -0.04 1.64 1.73 2j1kZ1 LEU 45 HB3 0.08 0.09 0.09 -0.04 1.64 1.86 2j1kZ1 LEU 45 HG 0.28 -0.01 -0.06 -0.04 1.64 1.81 2j1kZ1 LEU 45 HD13 0.16 0.03 -0.00 -0.04 0.93 1.08 2j1kZ1 LEU 45 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.89 2j1kZ1 SER 46 H 0.04 0.07 0.16 -0.55 8.46 8.19 2j1kZ1 SER 46 HA 0.02 0.23 0.74 -0.75 4.49 4.73 2j1kZ1 SER 46 HB2 0.02 0.12 -0.15 -0.04 3.95 3.91 2j1kZ1 SER 46 HB3 0.02 -0.23 0.03 -0.04 3.93 3.71 2j1kZ1 PRO 47 HA 0.02 0.15 0.48 -0.51 4.44 4.58 2j1kZ1 PRO 47 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2j1kZ1 PRO 47 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2j1kZ1 PRO 47 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 2j1kZ1 PRO 47 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 2j1kZ1 PRO 47 HD2 0.01 0.13 0.23 -0.04 3.68 4.01 2j1kZ1 PRO 47 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 2j1kZ1 GLU 48 H 0.01 0.08 -0.24 -0.55 8.60 7.90 2j1kZ1 GLU 48 HA 0.01 0.11 0.51 -0.75 4.29 4.17 2j1kZ1 GLU 48 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 2j1kZ1 GLU 48 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2j1kZ1 GLU 48 HG2 0.01 0.04 -0.40 -0.04 2.34 1.94 2j1kZ1 GLU 48 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 2j1kZ1 ASP 49 H 0.02 0.16 -0.39 -0.55 8.40 7.64 2j1kZ1 ASP 49 HA 0.01 0.08 0.32 -0.75 4.63 4.29 2j1kZ1 ASP 49 HB2 0.03 0.11 0.24 -0.04 2.71 3.05 2j1kZ1 ASP 49 HB3 0.02 0.07 0.10 -0.04 2.70 2.85 2j1kZ1 GLN 50 H 0.01 0.41 0.52 -0.55 8.47 8.86 2j1kZ1 GLN 50 HA 0.02 0.13 0.61 -0.75 4.36 4.36 2j1kZ1 GLN 50 HB2 0.01 0.05 0.15 -0.04 2.15 2.31 2j1kZ1 GLN 50 HB3 0.01 -0.10 0.09 -0.04 2.02 1.98 2j1kZ1 GLN 50 HG2 0.01 0.10 -0.29 -0.04 2.40 2.18 2j1kZ1 GLN 50 HG3 0.01 -0.07 0.01 -0.04 2.39 2.30 2j1kZ1 GLN 50 HE21 0.01 -0.09 -0.00 -0.04 6.97 6.85 2j1kZ1 GLN 50 HE22 0.02 0.13 -0.12 -0.04 7.69 7.68 2j1kZ1 GLY 51 H 0.01 0.43 -0.08 -0.55 8.43 8.24 2j1kZ1 GLY 51 HA2 0.01 0.07 0.46 -0.51 4.01 4.03 2j1kZ1 GLY 51 HA3 0.00 -0.15 0.33 -0.51 4.01 3.68 2j1kZ1 PRO 52 HA 0.03 0.09 0.62 -0.51 4.44 4.66 2j1kZ1 PRO 52 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 2j1kZ1 PRO 52 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 2j1kZ1 PRO 52 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 2j1kZ1 PRO 52 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2j1kZ1 PRO 52 HD2 -0.00 0.01 0.22 -0.04 3.68 3.87 2j1kZ1 PRO 52 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 2j1kZ1 LEU 53 H 0.06 0.07 0.17 -0.55 8.37 8.12 2j1kZ1 LEU 53 HA 0.02 0.26 0.57 -0.75 4.35 4.45 2j1kZ1 LEU 53 HB2 0.12 0.08 0.11 -0.04 1.64 1.91 2j1kZ1 LEU 53 HB3 0.26 -0.15 0.10 -0.04 1.64 1.81 2j1kZ1 LEU 53 HG 0.09 -0.05 -0.22 -0.04 1.64 1.42 2j1kZ1 LEU 53 HD13 -0.08 0.06 -0.09 -0.04 0.93 0.77 2j1kZ1 LEU 53 HD23 0.18 -0.00 -0.17 -0.04 0.89 0.85 2j1kZ1 ASP 54 H -0.02 0.50 0.23 -0.55 8.40 8.56 2j1kZ1 ASP 54 HA 0.05 0.18 0.94 -0.75 4.63 5.06 2j1kZ1 ASP 54 HB2 -0.00 0.04 -0.25 -0.04 2.71 2.46 2j1kZ1 ASP 54 HB3 -0.02 -0.02 0.17 -0.04 2.70 2.79 2j1kZ1 ILE 55 H 0.18 0.46 0.32 -0.55 8.25 8.66 2j1kZ1 ILE 55 HA -0.03 0.30 1.08 -0.75 4.18 4.78 2j1kZ1 ILE 55 HB 0.21 -0.11 0.10 -0.04 1.89 2.05 2j1kZ1 ILE 55 HG12 -0.21 0.03 -0.09 -0.04 1.49 1.19 2j1kZ1 ILE 55 HG13 -0.00 -0.09 -0.22 -0.04 1.21 0.85 2j1kZ1 ILE 55 HG23 0.20 0.01 -0.10 -0.04 0.93 1.00 2j1kZ1 ILE 55 HD13 -0.08 -0.00 -0.14 -0.04 0.88 0.61 2j1kZ1 GLU 56 H -0.05 0.64 0.38 -0.55 8.60 9.03 2j1kZ1 GLU 56 HA 0.17 0.10 0.96 -0.75 4.29 4.77 2j1kZ1 GLU 56 HB2 0.01 0.04 -0.18 -0.04 2.09 1.91 2j1kZ1 GLU 56 HB3 -0.05 -0.01 0.08 -0.04 1.99 1.97 2j1kZ1 GLU 56 HG2 -0.01 -0.00 -0.26 -0.04 2.34 2.02 2j1kZ1 GLU 56 HG3 -0.00 0.00 0.07 -0.04 2.34 2.37 2j1kZ1 TRP 57 H 0.29 0.63 0.41 -0.55 7.97 8.75 2j1kZ1 TRP 57 HA -0.01 0.38 1.15 -0.75 4.62 5.38 2j1kZ1 TRP 57 HB2 -0.06 -0.01 0.16 -0.04 3.23 3.28 2j1kZ1 TRP 57 HB3 -0.04 -0.00 -0.04 -0.04 3.23 3.10 2j1kZ1 TRP 57 HD1 -0.07 -0.08 -0.19 -0.04 7.22 6.83 2j1kZ1 TRP 57 HE1 0.04 0.59 0.03 -0.04 10.20 10.81 2j1kZ1 TRP 57 HE3 0.04 0.04 -0.23 -0.04 7.59 7.39 2j1kZ1 TRP 57 HZ2 -0.05 -0.02 -0.23 -0.04 7.44 7.10 2j1kZ1 TRP 57 HZ3 0.03 0.05 -0.26 -0.04 7.13 6.91 2j1kZ1 TRP 57 HH2 -0.07 0.03 -0.28 -0.04 7.19 6.83 2j1kZ1 LEU 58 H 0.08 0.74 0.38 -0.55 8.37 9.02 2j1kZ1 LEU 58 HA -0.01 0.26 0.88 -0.75 4.35 4.73 2j1kZ1 LEU 58 HB2 -0.06 -0.05 -0.01 -0.04 1.64 1.48 2j1kZ1 LEU 58 HB3 -0.06 -0.09 -0.20 -0.04 1.64 1.25 2j1kZ1 LEU 58 HG -0.03 0.01 -0.41 -0.04 1.64 1.17 2j1kZ1 LEU 58 HD13 -0.07 -0.01 -0.26 -0.04 0.93 0.54 2j1kZ1 LEU 58 HD23 -0.05 0.04 -0.21 -0.04 0.89 0.63 2j1kZ1 ILE 59 H -0.16 0.63 0.25 -0.55 8.25 8.43 2j1kZ1 ILE 59 HA -0.42 0.34 0.96 -0.75 4.18 4.31 2j1kZ1 ILE 59 HB -0.72 0.00 -0.12 -0.04 1.89 1.01 2j1kZ1 ILE 59 HG12 -0.44 -0.04 -0.33 -0.04 1.49 0.64 2j1kZ1 ILE 59 HG13 -1.11 0.04 -0.19 -0.04 1.21 -0.09 2j1kZ1 ILE 59 HG23 -0.75 0.04 -0.02 -0.04 0.93 0.16 2j1kZ1 ILE 59 HD13 -0.57 -0.00 -0.15 -0.04 0.88 0.12 2j1kZ1 SER 60 H -0.21 0.70 0.24 -0.55 8.46 8.64 2j1kZ1 SER 60 HA -0.07 0.22 0.91 -0.75 4.49 4.79 2j1kZ1 SER 60 HB2 -0.08 -0.04 0.29 -0.04 3.95 4.08 2j1kZ1 SER 60 HB3 -0.04 0.14 0.16 -0.04 3.93 4.15 2j1kZ1 PRO 61 HA -0.04 0.04 0.60 -0.51 4.44 4.52 2j1kZ1 PRO 61 HB2 0.04 -0.15 0.09 -0.04 2.28 2.22 2j1kZ1 PRO 61 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 2j1kZ1 PRO 61 HG2 0.05 0.09 0.07 -0.04 2.03 2.20 2j1kZ1 PRO 61 HG3 0.16 -0.02 0.01 -0.04 2.03 2.14 2j1kZ1 PRO 61 HD2 -0.00 0.39 0.18 -0.04 3.68 4.22 2j1kZ1 PRO 61 HD3 -0.09 0.10 -0.21 -0.04 3.65 3.42 2j1kZ1 ALA 62 H 0.02 0.40 0.34 -0.55 8.40 8.62 2j1kZ1 ALA 62 HA 0.02 0.14 0.62 -0.75 4.34 4.37 2j1kZ1 ALA 62 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 2j1kZ1 ASP 63 H 0.03 0.10 -0.08 -0.55 8.40 7.91 2j1kZ1 ASP 63 HA 0.03 0.03 0.43 -0.75 4.63 4.36 2j1kZ1 ASP 63 HB2 0.05 0.13 0.20 -0.04 2.71 3.05 2j1kZ1 ASP 63 HB3 0.06 -0.05 0.10 -0.04 2.70 2.77 2j1kZ1 ASN 64 H 0.04 0.19 -0.19 -0.55 8.53 8.01 2j1kZ1 ASN 64 HA 0.02 0.20 0.81 -0.75 4.76 5.03 2j1kZ1 ASN 64 HB2 0.01 -0.16 0.11 -0.04 2.88 2.80 2j1kZ1 ASN 64 HB3 0.02 0.06 -0.09 -0.04 2.79 2.74 2j1kZ1 ASN 64 HD21 0.08 0.01 -0.04 -0.04 7.03 7.04 2j1kZ1 ASN 64 HD22 0.03 0.02 -0.13 -0.04 7.74 7.62 2j1kZ1 GLN 65 H 0.01 0.06 0.13 -0.55 8.47 8.13 2j1kZ1 GLN 65 HA 0.01 0.12 0.20 -0.75 4.36 3.94 2j1kZ1 GLN 65 HB2 0.01 -0.05 0.10 -0.04 2.15 2.16 2j1kZ1 GLN 65 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 2j1kZ1 GLN 65 HG2 0.01 -0.04 0.11 -0.04 2.40 2.43 2j1kZ1 GLN 65 HG3 0.00 -0.00 0.04 -0.04 2.39 2.39 2j1kZ1 GLN 65 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 2j1kZ1 GLN 65 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 2j1kZ1 LYS 66 H 0.02 -0.05 -0.08 -0.55 8.42 7.75 2j1kZ1 LYS 66 HA 0.01 0.02 0.34 -0.75 4.32 3.93 2j1kZ1 LYS 66 HB2 0.02 0.07 0.04 -0.04 1.87 1.96 2j1kZ1 LYS 66 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 2j1kZ1 LYS 66 HG2 0.04 -0.10 -0.01 -0.04 1.46 1.35 2j1kZ1 LYS 66 HG3 0.08 0.06 -0.13 -0.04 1.46 1.42 2j1kZ1 LYS 66 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 2j1kZ1 LYS 66 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 2j1kZ1 LYS 66 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2j1kZ1 LYS 66 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2j1kZ1 VAL 67 H 0.01 0.14 0.21 -0.55 8.24 8.04 2j1kZ1 VAL 67 HA -0.01 0.15 0.89 -0.75 4.13 4.41 2j1kZ1 VAL 67 HB -0.00 0.14 -0.01 -0.04 2.12 2.20 2j1kZ1 VAL 67 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 2j1kZ1 VAL 67 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 2j1kZ1 ASP 68 H -0.04 0.10 0.10 -0.55 8.40 8.01 2j1kZ1 ASP 68 HA -0.06 -0.05 0.17 -0.75 4.63 3.94 2j1kZ1 ASP 68 HB2 -0.03 0.10 -0.23 -0.04 2.71 2.51 2j1kZ1 ASP 68 HB3 -0.04 -0.00 0.08 -0.04 2.70 2.70 2j1kZ1 GLN 69 H -0.05 0.58 0.06 -0.55 8.47 8.51 2j1kZ1 GLN 69 HA 0.02 0.13 0.74 -0.75 4.36 4.49 2j1kZ1 GLN 69 HB2 0.09 0.03 0.10 -0.04 2.15 2.33 2j1kZ1 GLN 69 HB3 0.24 0.05 -0.03 -0.04 2.02 2.25 2j1kZ1 GLN 69 HG2 0.06 0.02 -0.36 -0.04 2.40 2.08 2j1kZ1 GLN 69 HG3 0.19 -0.05 -0.10 -0.04 2.39 2.40 2j1kZ1 GLN 69 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 2j1kZ1 GLN 69 HE22 0.02 0.07 -0.11 -0.04 7.69 7.63 2j1kZ1 VAL 70 H -0.02 0.15 0.15 -0.55 8.24 7.97 2j1kZ1 VAL 70 HA -0.03 0.17 0.56 -0.75 4.13 4.08 2j1kZ1 VAL 70 HB -0.31 -0.05 -0.21 -0.04 2.12 1.51 2j1kZ1 VAL 70 HG13 -0.24 0.02 -0.01 -0.04 0.97 0.70 2j1kZ1 VAL 70 HG23 -0.20 0.01 0.05 -0.04 0.95 0.77 2j1kZ1 ILE 71 H 0.07 0.52 0.38 -0.55 8.25 8.67 2j1kZ1 ILE 71 HA 0.16 0.05 0.84 -0.75 4.18 4.48 2j1kZ1 ILE 71 HB -0.02 -0.03 0.02 -0.04 1.89 1.82 2j1kZ1 ILE 71 HG12 0.11 0.15 -0.21 -0.04 1.49 1.50 2j1kZ1 ILE 71 HG13 0.04 0.01 -0.14 -0.04 1.21 1.07 2j1kZ1 ILE 71 HG23 -0.29 0.02 -0.19 -0.04 0.93 0.43 2j1kZ1 ILE 71 HD13 -0.02 -0.00 -0.18 -0.04 0.88 0.64 2j1kZ1 ILE 72 H 0.16 0.28 0.31 -0.55 8.25 8.45 2j1kZ1 ILE 72 HA 0.34 0.18 0.72 -0.75 4.18 4.67 2j1kZ1 ILE 72 HB 0.02 0.11 -0.30 -0.04 1.89 1.68 2j1kZ1 ILE 72 HG12 0.43 0.01 -0.12 -0.04 1.49 1.77 2j1kZ1 ILE 72 HG13 0.23 0.05 0.01 -0.04 1.21 1.46 2j1kZ1 ILE 72 HG23 -0.12 -0.03 -0.19 -0.04 0.93 0.56 2j1kZ1 ILE 72 HD13 -0.08 0.01 -0.21 -0.04 0.88 0.56 2j1kZ1 LEU 73 H 0.43 0.72 0.40 -0.55 8.37 9.38 2j1kZ1 LEU 73 HA 0.41 0.09 0.73 -0.75 4.35 4.82 2j1kZ1 LEU 73 HB2 0.16 0.24 0.24 -0.04 1.64 2.24 2j1kZ1 LEU 73 HB3 0.10 -0.05 0.01 -0.04 1.64 1.66 2j1kZ1 LEU 73 HG 0.39 -0.01 0.06 -0.04 1.64 2.04 2j1kZ1 LEU 73 HD13 0.19 0.00 -0.24 -0.04 0.93 0.84 2j1kZ1 LEU 73 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.61 2j1kZ1 TYR 74 H 0.36 0.59 0.28 -0.55 8.29 8.97 2j1kZ1 TYR 74 HA 0.10 0.27 0.96 -0.75 4.56 5.15 2j1kZ1 TYR 74 HB2 -0.43 0.00 -0.03 -0.04 3.06 2.56 2j1kZ1 TYR 74 HB3 -0.07 -0.06 0.13 -0.04 2.98 2.93 2j1kZ1 TYR 74 HD2 -0.12 0.01 -0.23 -0.04 7.15 6.77 2j1kZ1 TYR 74 HE2 -0.04 0.06 -0.14 -0.04 6.85 6.69 2j1kZ1 SER 75 H -0.30 0.61 0.23 -0.55 8.46 8.44 2j1kZ1 SER 75 HA -0.14 0.18 0.75 -0.75 4.49 4.52 2j1kZ1 SER 75 HB2 0.03 0.11 -0.20 -0.04 3.95 3.86 2j1kZ1 SER 75 HB3 0.10 -0.00 -0.06 -0.04 3.93 3.93 2j1kZ1 GLY 76 H -0.13 0.25 0.18 -0.55 8.43 8.18 2j1kZ1 GLY 76 HA2 -0.06 0.03 0.35 -0.51 4.01 3.82 2j1kZ1 GLY 76 HA3 -0.04 0.10 0.40 -0.51 4.01 3.96 2j1kZ1 ASP 77 H -0.38 0.05 -0.07 -0.55 8.40 7.45 2j1kZ1 ASP 77 HA -0.16 -0.06 0.24 -0.75 4.63 3.90 2j1kZ1 ASP 77 HB2 -0.02 0.17 0.03 -0.04 2.71 2.85 2j1kZ1 ASP 77 HB3 0.03 -0.01 0.20 -0.04 2.70 2.88 2j1kZ1 LYS 78 H -0.58 0.06 -0.29 -0.55 8.42 7.06 2j1kZ1 LYS 78 HA -0.14 0.06 0.71 -0.75 4.32 4.19 2j1kZ1 LYS 78 HB2 -0.11 0.17 -0.36 -0.04 1.87 1.53 2j1kZ1 LYS 78 HB3 -0.28 0.02 -0.05 -0.04 1.79 1.44 2j1kZ1 LYS 78 HG2 -0.16 0.00 0.13 -0.04 1.46 1.38 2j1kZ1 LYS 78 HG3 -0.13 -0.02 -0.00 -0.04 1.46 1.26 2j1kZ1 LYS 78 HD2 -1.49 -0.04 -0.20 -0.04 1.69 -0.08 2j1kZ1 LYS 78 HD3 -0.48 0.05 0.04 -0.04 1.68 1.25 2j1kZ1 LYS 78 HE2 -0.16 -0.03 0.05 -0.04 2.99 2.80 2j1kZ1 LYS 78 HE3 -0.13 -0.03 0.01 -0.04 2.99 2.80 2j1kZ1 ILE 79 H -0.12 0.17 0.16 -0.55 8.25 7.91 2j1kZ1 ILE 79 HA 0.13 0.21 0.94 -0.75 4.18 4.71 2j1kZ1 ILE 79 HB 0.06 -0.00 0.14 -0.04 1.89 2.05 2j1kZ1 ILE 79 HG12 0.16 0.00 -0.03 -0.04 1.49 1.58 2j1kZ1 ILE 79 HG13 0.13 -0.09 -0.05 -0.04 1.21 1.17 2j1kZ1 ILE 79 HG23 0.33 -0.01 -0.13 -0.04 0.93 1.07 2j1kZ1 ILE 79 HD13 0.16 0.01 0.01 -0.04 0.88 1.01 2j1kZ1 TYR 80 H 0.34 0.75 0.38 -0.55 8.29 9.21 2j1kZ1 TYR 80 HA 0.09 0.13 0.87 -0.75 4.56 4.89 2j1kZ1 TYR 80 HB2 0.28 -0.01 0.12 -0.04 3.06 3.41 2j1kZ1 TYR 80 HB3 0.16 -0.04 0.01 -0.04 2.98 3.07 2j1kZ1 TYR 80 HD2 0.06 -0.01 -0.07 -0.04 7.15 7.09 2j1kZ1 TYR 80 HE2 -0.01 0.10 -0.04 -0.04 6.85 6.86 2j1kZ1 ASP 81 H 0.08 0.14 0.12 -0.55 8.40 8.18 2j1kZ1 ASP 81 HA 0.23 0.19 0.97 -0.75 4.63 5.27 2j1kZ1 ASP 81 HB2 0.07 0.09 0.18 -0.04 2.71 3.01 2j1kZ1 ASP 81 HB3 0.16 -0.03 -0.24 -0.04 2.70 2.54 2j1kZ1 ASP 82 H -0.32 0.11 -0.05 -0.55 8.40 7.59 2j1kZ1 ASP 82 HA -0.05 0.22 0.93 -0.75 4.63 4.98 2j1kZ1 ASP 82 HB2 -0.07 -0.03 -0.03 -0.04 2.71 2.54 2j1kZ1 ASP 82 HB3 -0.16 0.01 0.19 -0.04 2.70 2.70 2j1kZ1 TYR 83 H 0.11 0.16 -0.17 -0.55 8.29 7.85 2j1kZ1 TYR 83 HA 0.05 0.19 0.85 -0.75 4.56 4.89 2j1kZ1 TYR 83 HB2 0.10 0.03 -0.33 -0.04 3.06 2.83 2j1kZ1 TYR 83 HB3 0.08 0.04 -0.13 -0.04 2.98 2.93 2j1kZ1 TYR 83 HD2 0.07 0.05 -0.27 -0.04 7.15 6.97 2j1kZ1 TYR 83 HE2 0.09 0.07 -0.18 -0.04 6.85 6.78 2j1kZ1 TYR 84 H 0.26 0.09 0.07 -0.55 8.29 8.16 2j1kZ1 TYR 84 HA 0.05 0.23 0.82 -0.75 4.56 4.90 2j1kZ1 TYR 84 HB2 0.06 0.28 0.16 -0.04 3.06 3.52 2j1kZ1 TYR 84 HB3 0.03 -0.09 0.19 -0.04 2.98 3.06 2j1kZ1 TYR 84 HD2 0.01 -0.06 -0.10 -0.04 7.15 6.96 2j1kZ1 TYR 84 HE2 -0.02 0.02 -0.07 -0.04 6.85 6.75 2j1kZ1 PRO 85 HA -0.02 0.08 0.27 -0.51 4.44 4.26 2j1kZ1 PRO 85 HB2 -0.12 0.02 0.01 -0.04 2.28 2.15 2j1kZ1 PRO 85 HB3 -0.06 0.05 0.06 -0.04 2.02 2.03 2j1kZ1 PRO 85 HG2 -0.14 0.04 0.08 -0.04 2.03 1.97 2j1kZ1 PRO 85 HG3 -0.07 0.08 0.03 -0.04 2.03 2.04 2j1kZ1 PRO 85 HD2 -0.48 0.05 0.20 -0.04 3.68 3.41 2j1kZ1 PRO 85 HD3 -0.13 0.43 0.30 -0.04 3.65 4.21 2j1kZ1 ASP 86 H -0.22 0.11 -0.19 -0.55 8.40 7.55 2j1kZ1 ASP 86 HA 0.02 0.11 0.40 -0.75 4.63 4.40 2j1kZ1 ASP 86 HB2 0.27 -0.00 -0.03 -0.04 2.71 2.91 2j1kZ1 ASP 86 HB3 0.13 0.02 -0.02 -0.04 2.70 2.78 2j1kZ1 LEU 87 H 0.26 0.23 -0.35 -0.55 8.37 7.97 2j1kZ1 LEU 87 HA 0.07 0.20 0.64 -0.75 4.35 4.51 2j1kZ1 LEU 87 HB2 0.17 0.05 0.07 -0.04 1.64 1.89 2j1kZ1 LEU 87 HB3 0.02 -0.07 0.08 -0.04 1.64 1.63 2j1kZ1 LEU 87 HG 0.14 -0.06 -0.21 -0.04 1.64 1.47 2j1kZ1 LEU 87 HD13 -0.18 -0.01 -0.07 -0.04 0.93 0.63 2j1kZ1 LEU 87 HD23 0.03 0.02 -0.09 -0.04 0.89 0.80 2j1kZ1 LYS 88 H 0.05 0.32 -0.39 -0.55 8.42 7.84 2j1kZ1 LYS 88 HA 0.02 -0.05 0.37 -0.75 4.32 3.90 2j1kZ1 LYS 88 HB2 0.01 -0.00 0.15 -0.04 1.87 1.98 2j1kZ1 LYS 88 HB3 0.01 0.08 0.14 -0.04 1.79 1.98 2j1kZ1 LYS 88 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 2j1kZ1 LYS 88 HG3 0.01 0.01 -0.23 -0.04 1.46 1.21 2j1kZ1 LYS 88 HD2 0.01 -0.03 0.06 -0.04 1.69 1.68 2j1kZ1 LYS 88 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 2j1kZ1 LYS 88 HE2 0.02 0.02 -0.08 -0.04 2.99 2.90 2j1kZ1 LYS 88 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2j1kZ1 GLY 89 H -0.01 0.11 0.26 -0.55 8.43 8.25 2j1kZ1 GLY 89 HA2 0.04 -0.02 0.38 -0.51 4.01 3.89 2j1kZ1 GLY 89 HA3 0.03 0.06 0.41 -0.51 4.01 4.00 2j1kZ1 ARG 90 H -0.09 0.61 -0.04 -0.55 8.46 8.39 2j1kZ1 ARG 90 HA -0.08 0.13 0.87 -0.75 4.34 4.51 2j1kZ1 ARG 90 HB2 -0.04 -0.02 0.01 -0.04 1.90 1.82 2j1kZ1 ARG 90 HB3 -0.04 0.09 0.16 -0.04 1.80 1.97 2j1kZ1 ARG 90 HG2 0.00 -0.03 -0.28 -0.04 1.67 1.32 2j1kZ1 ARG 90 HG3 -0.00 0.23 -0.35 -0.04 1.67 1.52 2j1kZ1 ARG 90 HD2 0.00 0.20 0.03 -0.04 3.22 3.41 2j1kZ1 ARG 90 HD3 0.01 -0.08 -0.04 -0.04 3.22 3.07 2j1kZ1 VAL 91 H -0.30 0.09 0.11 -0.55 8.24 7.59 2j1kZ1 VAL 91 HA -0.30 0.43 1.10 -0.75 4.13 4.60 2j1kZ1 VAL 91 HB -0.23 -0.05 -0.11 -0.04 2.12 1.69 2j1kZ1 VAL 91 HG13 -0.16 -0.01 -0.09 -0.04 0.97 0.67 2j1kZ1 VAL 91 HG23 -0.08 0.04 0.10 -0.04 0.95 0.97 2j1kZ1 HIS 92 H -0.22 0.37 0.25 -0.55 8.41 8.27 2j1kZ1 HIS 92 HA -0.01 0.10 0.69 -0.75 4.63 4.66 2j1kZ1 HIS 92 HB2 -0.01 -0.05 -0.10 -0.04 3.26 3.06 2j1kZ1 HIS 92 HB3 0.03 0.09 -0.03 -0.04 3.20 3.25 2j1kZ1 HIS 92 HD2 -0.02 -0.04 -0.21 -0.04 6.97 6.65 2j1kZ1 HIS 92 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.58 2j1kZ1 PHE 93 H 0.26 0.12 0.06 -0.55 8.34 8.22 2j1kZ1 PHE 93 HA 0.04 0.20 0.74 -0.75 4.62 4.85 2j1kZ1 PHE 93 HB2 0.09 -0.03 0.09 -0.04 3.15 3.26 2j1kZ1 PHE 93 HB3 0.07 0.03 -0.05 -0.04 3.06 3.07 2j1kZ1 PHE 93 HD2 0.14 0.02 -0.13 -0.04 7.28 7.28 2j1kZ1 PHE 93 HE2 0.31 0.05 -0.22 -0.04 7.38 7.48 2j1kZ1 PHE 93 HZ 0.36 -0.05 -0.26 -0.04 7.32 7.33 2j1kZ1 THR 94 H 0.21 0.57 0.16 -0.55 8.28 8.67 2j1kZ1 THR 94 HA 0.11 0.11 0.29 -0.75 4.39 4.15 2j1kZ1 THR 94 HB 0.12 -0.03 -0.11 -0.04 4.32 4.26 2j1kZ1 THR 94 HG23 0.24 0.00 -0.29 -0.04 1.22 1.13 2j1kZ1 SER 95 H 0.18 0.10 -0.08 -0.55 8.46 8.11 2j1kZ1 SER 95 HA 0.05 0.08 0.48 -0.75 4.49 4.35 2j1kZ1 SER 95 HB2 0.09 -0.03 0.03 -0.04 3.95 4.00 2j1kZ1 SER 95 HB3 0.05 0.10 -0.08 -0.04 3.93 3.95 2j1kZ1 ASN 96 H 0.02 0.12 0.13 -0.55 8.53 8.25 2j1kZ1 ASN 96 HA 0.02 0.20 0.67 -0.75 4.76 4.89 2j1kZ1 ASN 96 HB2 0.01 0.02 0.06 -0.04 2.88 2.92 2j1kZ1 ASN 96 HB3 0.01 0.06 0.08 -0.04 2.79 2.90 2j1kZ1 ASN 96 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 2j1kZ1 ASN 96 HD22 -0.00 0.03 0.01 -0.04 7.74 7.75 2j1kZ1 ASP 97 H -0.01 0.09 -0.10 -0.55 8.40 7.83 2j1kZ1 ASP 97 HA -0.02 0.20 0.82 -0.75 4.63 4.88 2j1kZ1 ASP 97 HB2 -0.01 0.06 -0.04 -0.04 2.71 2.68 2j1kZ1 ASP 97 HB3 -0.02 -0.00 0.17 -0.04 2.70 2.80 2j1kZ1 LEU 98 H -0.13 0.28 -0.13 -0.55 8.37 7.85 2j1kZ1 LEU 98 HA -0.09 0.18 0.52 -0.75 4.35 4.21 2j1kZ1 LEU 98 HB2 -0.63 -0.03 0.02 -0.04 1.64 0.96 2j1kZ1 LEU 98 HB3 -0.52 0.00 -0.14 -0.04 1.64 0.94 2j1kZ1 LEU 98 HG -0.17 0.25 0.11 -0.04 1.64 1.79 2j1kZ1 LEU 98 HD13 -0.13 -0.04 -0.15 -0.04 0.93 0.57 2j1kZ1 LEU 98 HD23 -1.34 -0.01 -0.07 -0.04 0.89 -0.57 2j1kZ1 LYS 99 H -0.09 0.08 -0.13 -0.55 8.42 7.73 2j1kZ1 LYS 99 HA 0.07 0.06 0.25 -0.75 4.32 3.94 2j1kZ1 LYS 99 HB2 0.02 -0.05 -0.03 -0.04 1.87 1.77 2j1kZ1 LYS 99 HB3 0.05 0.09 -0.05 -0.04 1.79 1.84 2j1kZ1 LYS 99 HG2 0.09 0.06 0.02 -0.04 1.46 1.59 2j1kZ1 LYS 99 HG3 0.15 -0.03 0.03 -0.04 1.46 1.57 2j1kZ1 LYS 99 HD2 0.17 0.02 0.02 -0.04 1.69 1.86 2j1kZ1 LYS 99 HD3 0.03 -0.15 0.05 -0.04 1.68 1.56 2j1kZ1 LYS 99 HE2 0.03 0.03 0.04 -0.04 2.99 3.05 2j1kZ1 LYS 99 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 2j1kZ1 SER 100 H -0.05 0.07 -0.59 -0.55 8.46 7.34 2j1kZ1 SER 100 HA -0.05 0.06 0.41 -0.75 4.49 4.15 2j1kZ1 SER 100 HB2 -0.08 0.07 0.10 -0.04 3.95 3.99 2j1kZ1 SER 100 HB3 -0.09 0.02 -0.03 -0.04 3.93 3.79 2j1kZ1 GLY 101 H -0.25 0.01 0.01 -0.55 8.43 7.64 2j1kZ1 GLY 101 HA2 -2.17 0.03 0.24 -0.51 4.01 1.61 2j1kZ1 GLY 101 HA3 -0.75 0.28 0.72 -0.51 4.01 3.76 2j1kZ1 ASP 102 H -0.18 0.30 0.16 -0.55 8.40 8.13 2j1kZ1 ASP 102 HA 0.01 0.13 0.94 -0.75 4.63 4.96 2j1kZ1 ASP 102 HB2 -0.04 0.07 -0.11 -0.04 2.71 2.59 2j1kZ1 ASP 102 HB3 0.00 -0.01 0.17 -0.04 2.70 2.82 2j1kZ1 ALA 103 H 0.32 0.70 0.22 -0.55 8.40 9.09 2j1kZ1 ALA 103 HA 0.40 0.09 0.75 -0.75 4.34 4.83 2j1kZ1 ALA 103 HB3 0.43 0.02 0.03 -0.04 1.41 1.85 2j1kZ1 SER 104 H 0.28 -0.02 -0.36 -0.55 8.46 7.81 2j1kZ1 SER 104 HA 0.26 0.20 0.47 -0.75 4.49 4.66 2j1kZ1 SER 104 HB2 0.26 -0.06 -0.02 -0.04 3.95 4.08 2j1kZ1 SER 104 HB3 -0.30 0.21 -0.02 -0.04 3.93 3.77 2j1kZ1 ILE 105 H -0.36 0.51 0.31 -0.55 8.25 8.16 2j1kZ1 ILE 105 HA -0.23 0.20 1.11 -0.75 4.18 4.50 2j1kZ1 ILE 105 HB -0.68 -0.03 -0.02 -0.04 1.89 1.12 2j1kZ1 ILE 105 HG12 -2.02 0.04 -0.00 -0.04 1.49 -0.53 2j1kZ1 ILE 105 HG13 -0.93 -0.04 -0.27 -0.04 1.21 -0.07 2j1kZ1 ILE 105 HG23 -1.16 0.02 -0.26 -0.04 0.93 -0.51 2j1kZ1 ILE 105 HD13 -1.54 -0.00 -0.15 -0.04 0.88 -0.85 2j1kZ1 ASN 106 H -0.22 0.44 0.30 -0.55 8.53 8.51 2j1kZ1 ASN 106 HA -0.09 0.29 1.01 -0.75 4.76 5.22 2j1kZ1 ASN 106 HB2 0.05 0.01 -0.10 -0.04 2.88 2.81 2j1kZ1 ASN 106 HB3 0.05 -0.01 -0.03 -0.04 2.79 2.76 2j1kZ1 ASN 106 HD21 0.03 -0.02 -0.18 -0.04 7.03 6.82 2j1kZ1 ASN 106 HD22 0.06 0.01 -0.15 -0.04 7.74 7.61 2j1kZ1 VAL 107 H -0.16 0.70 0.26 -0.55 8.24 8.49 2j1kZ1 VAL 107 HA -0.15 0.44 1.05 -0.75 4.13 4.71 2j1kZ1 VAL 107 HB -0.22 -0.09 0.19 -0.04 2.12 1.96 2j1kZ1 VAL 107 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.71 2j1kZ1 VAL 107 HG23 -0.33 -0.01 -0.13 -0.04 0.95 0.45 2j1kZ1 THR 108 H -0.06 0.61 0.17 -0.55 8.28 8.46 2j1kZ1 THR 108 HA -0.01 -0.05 0.55 -0.75 4.39 4.12 2j1kZ1 THR 108 HB 0.03 -0.03 -0.00 -0.04 4.32 4.27 2j1kZ1 THR 108 HG23 0.07 0.00 -0.13 -0.04 1.22 1.12 2j1kZ1 ASN 109 H -0.00 0.10 -0.08 -0.55 8.53 8.00 2j1kZ1 ASN 109 HA -0.00 0.08 0.20 -0.75 4.76 4.28 2j1kZ1 ASN 109 HB2 0.01 -0.05 -0.09 -0.04 2.88 2.70 2j1kZ1 ASN 109 HB3 0.01 0.16 0.07 -0.04 2.79 2.99 2j1kZ1 ASN 109 HD21 0.01 -0.06 0.03 -0.04 7.03 6.96 2j1kZ1 ASN 109 HD22 0.01 0.05 0.07 -0.04 7.74 7.83 2j1kZ1 LEU 110 H -0.01 0.41 -0.02 -0.55 8.37 8.20 2j1kZ1 LEU 110 HA -0.01 0.11 0.10 -0.75 4.35 3.80 2j1kZ1 LEU 110 HB2 -0.01 -0.07 -0.00 -0.04 1.64 1.51 2j1kZ1 LEU 110 HB3 -0.01 0.02 -0.08 -0.04 1.64 1.52 2j1kZ1 LEU 110 HG -0.04 0.22 -0.06 -0.04 1.64 1.71 2j1kZ1 LEU 110 HD13 -0.04 -0.05 -0.25 -0.04 0.93 0.54 2j1kZ1 LEU 110 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 2j1kZ1 GLN 111 H 0.01 0.20 0.18 -0.55 8.47 8.31 2j1kZ1 GLN 111 HA 0.01 0.16 0.73 -0.75 4.36 4.51 2j1kZ1 GLN 111 HB2 0.03 -0.08 0.05 -0.04 2.15 2.12 2j1kZ1 GLN 111 HB3 0.02 -0.10 0.20 -0.04 2.02 2.11 2j1kZ1 GLN 111 HG2 0.01 0.05 0.01 -0.04 2.40 2.44 2j1kZ1 GLN 111 HG3 0.02 0.17 -0.27 -0.04 2.39 2.26 2j1kZ1 GLN 111 HE21 0.03 0.04 0.02 -0.04 6.97 7.01 2j1kZ1 GLN 111 HE22 0.03 0.12 -0.01 -0.04 7.69 7.78 2j1kZ1 LEU 112 H 0.02 0.21 0.17 -0.55 8.37 8.22 2j1kZ1 LEU 112 HA 0.02 0.17 0.59 -0.75 4.35 4.38 2j1kZ1 LEU 112 HB2 0.02 0.00 0.12 -0.04 1.64 1.74 2j1kZ1 LEU 112 HB3 0.02 0.06 0.10 -0.04 1.64 1.78 2j1kZ1 LEU 112 HG 0.01 -0.06 0.04 -0.04 1.64 1.59 2j1kZ1 LEU 112 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 2j1kZ1 LEU 112 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 2j1kZ1 SER 113 H 0.03 0.05 -0.15 -0.55 8.46 7.85 2j1kZ1 SER 113 HA 0.04 0.15 0.60 -0.75 4.49 4.53 2j1kZ1 SER 113 HB2 0.06 0.03 0.07 -0.04 3.95 4.07 2j1kZ1 SER 113 HB3 0.04 0.00 0.08 -0.04 3.93 4.01 2j1kZ1 ASP 114 H 0.05 0.19 -0.49 -0.55 8.40 7.61 2j1kZ1 ASP 114 HA 0.12 0.12 0.40 -0.75 4.63 4.51 2j1kZ1 ASP 114 HB2 0.04 0.13 0.02 -0.04 2.71 2.86 2j1kZ1 ASP 114 HB3 0.10 0.01 0.06 -0.04 2.70 2.83 2j1kZ1 ILE 115 H 0.06 0.22 -0.57 -0.55 8.25 7.41 2j1kZ1 ILE 115 HA 0.09 -0.02 0.58 -0.75 4.18 4.07 2j1kZ1 ILE 115 HB 0.05 0.06 0.14 -0.04 1.89 2.09 2j1kZ1 ILE 115 HG12 0.04 0.06 0.06 -0.04 1.49 1.61 2j1kZ1 ILE 115 HG13 0.04 -0.03 0.08 -0.04 1.21 1.26 2j1kZ1 ILE 115 HG23 0.06 -0.03 -0.09 -0.04 0.93 0.83 2j1kZ1 ILE 115 HD13 0.03 0.00 0.07 -0.04 0.88 0.94 2j1kZ1 GLY 116 H 0.15 0.15 0.33 -0.55 8.43 8.51 2j1kZ1 GLY 116 HA2 0.04 0.04 0.42 -0.51 4.01 4.00 2j1kZ1 GLY 116 HA3 -0.01 0.09 0.41 -0.51 4.01 3.99 2j1kZ1 THR 117 H -0.08 0.58 0.24 -0.55 8.28 8.47 2j1kZ1 THR 117 HA -0.15 0.19 0.92 -0.75 4.39 4.59 2j1kZ1 THR 117 HB -0.13 -0.05 0.20 -0.04 4.32 4.29 2j1kZ1 THR 117 HG23 -0.33 0.00 -0.17 -0.04 1.22 0.68 2j1kZ1 TYR 118 H 0.19 0.78 0.41 -0.55 8.29 9.12 2j1kZ1 TYR 118 HA 0.06 0.32 1.07 -0.75 4.56 5.26 2j1kZ1 TYR 118 HB2 0.13 0.02 0.22 -0.04 3.06 3.39 2j1kZ1 TYR 118 HB3 0.35 0.00 0.01 -0.04 2.98 3.30 2j1kZ1 TYR 118 HD2 -0.08 0.02 -0.15 -0.04 7.15 6.90 2j1kZ1 TYR 118 HE2 -0.11 0.05 -0.10 -0.04 6.85 6.65 2j1kZ1 GLN 119 H 0.05 0.51 0.25 -0.55 8.47 8.73 2j1kZ1 GLN 119 HA -0.12 0.35 1.07 -0.75 4.36 4.91 2j1kZ1 GLN 119 HB2 -0.08 -0.05 -0.06 -0.04 2.15 1.92 2j1kZ1 GLN 119 HB3 -0.09 -0.10 0.08 -0.04 2.02 1.86 2j1kZ1 GLN 119 HG2 -0.17 -0.00 -0.34 -0.04 2.40 1.85 2j1kZ1 GLN 119 HG3 -0.12 0.07 -0.16 -0.04 2.39 2.14 2j1kZ1 GLN 119 HE21 -0.05 -0.00 -0.10 -0.04 6.97 6.77 2j1kZ1 GLN 119 HE22 -0.07 0.02 -0.16 -0.04 7.69 7.44 2j1kZ1 CYS 120 H -0.53 0.76 0.39 -0.55 8.50 8.57 2j1kZ1 CYS 120 HA -1.31 0.21 1.07 -0.75 4.58 3.79 2j1kZ1 CYS 120 HB2 -2.68 0.01 -0.01 -0.04 2.97 0.25 2j1kZ1 CYS 120 HB3 -0.70 -0.01 0.18 -0.04 2.97 2.40 2j1kZ1 LYS 121 H -0.37 0.81 0.34 -0.55 8.42 8.65 2j1kZ1 LYS 121 HA -0.20 0.19 1.08 -0.75 4.32 4.64 2j1kZ1 LYS 121 HB2 -0.14 -0.02 0.18 -0.04 1.87 1.86 2j1kZ1 LYS 121 HB3 -0.12 0.04 -0.01 -0.04 1.79 1.67 2j1kZ1 LYS 121 HG2 -0.12 0.01 -0.09 -0.04 1.46 1.22 2j1kZ1 LYS 121 HG3 -0.16 -0.06 -0.24 -0.04 1.46 0.95 2j1kZ1 LYS 121 HD2 -0.09 -0.02 -0.11 -0.04 1.69 1.43 2j1kZ1 LYS 121 HD3 -0.08 0.02 -0.07 -0.04 1.68 1.51 2j1kZ1 LYS 121 HE2 -0.06 0.02 -0.08 -0.04 2.99 2.82 2j1kZ1 LYS 121 HE3 -0.08 -0.02 -0.11 -0.04 2.99 2.74 2j1kZ1 VAL 122 H -0.18 0.61 0.27 -0.55 8.24 8.40 2j1kZ1 VAL 122 HA -0.21 0.13 0.95 -0.75 4.13 4.24 2j1kZ1 VAL 122 HB -0.29 -0.03 -0.10 -0.04 2.12 1.67 2j1kZ1 VAL 122 HG13 -0.92 -0.01 -0.24 -0.04 0.97 -0.24 2j1kZ1 VAL 122 HG23 -0.25 0.00 -0.27 -0.04 0.95 0.39 2j1kZ1 LYS 123 H -0.15 0.36 0.18 -0.55 8.42 8.26 2j1kZ1 LYS 123 HA -0.09 0.18 0.83 -0.75 4.32 4.48 2j1kZ1 LYS 123 HB2 -0.06 0.12 0.19 -0.04 1.87 2.08 2j1kZ1 LYS 123 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 2j1kZ1 LYS 123 HG2 -0.06 0.01 0.04 -0.04 1.46 1.42 2j1kZ1 LYS 123 HG3 -0.08 -0.01 -0.34 -0.04 1.46 0.99 2j1kZ1 LYS 123 HD2 -0.05 0.03 -0.07 -0.04 1.69 1.56 2j1kZ1 LYS 123 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 2j1kZ1 LYS 123 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 2j1kZ1 LYS 123 HE3 -0.05 -0.01 -0.09 -0.04 2.99 2.80 2j1kZ1 LYS 124 H -0.06 0.64 -0.06 -0.55 8.42 8.38 2j1kZ1 LYS 124 HA -0.02 0.21 0.10 -0.75 4.32 3.85 2j1kZ1 LYS 124 HB2 -0.04 -0.03 -0.17 -0.04 1.87 1.58 2j1kZ1 LYS 124 HB3 -0.00 -0.10 0.06 -0.04 1.79 1.71 2j1kZ1 LYS 124 HG2 0.02 0.06 -0.35 -0.04 1.46 1.15 2j1kZ1 LYS 124 HG3 0.02 0.01 -0.43 -0.04 1.46 1.03 2j1kZ1 LYS 124 HD2 0.08 -0.11 -0.08 -0.04 1.69 1.54 2j1kZ1 LYS 124 HD3 0.07 -0.01 -0.04 -0.04 1.68 1.66 2j1kZ1 LYS 124 HE2 0.06 -0.16 -0.01 -0.04 2.99 2.84 2j1kZ1 LYS 124 HE3 0.08 -0.05 -0.01 -0.04 2.99 2.97 2j1kZ1 ALA 125 H -0.01 0.17 -0.01 -0.55 8.40 8.00 2j1kZ1 ALA 125 HA -0.01 0.07 0.07 -0.75 4.34 3.72 2j1kZ1 ALA 125 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2j1kZ1 PRO 126 HA -0.01 0.03 0.30 -0.51 4.44 4.25 2j1kZ1 PRO 126 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 2j1kZ1 PRO 126 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2j1kZ1 PRO 126 HG2 -0.00 -0.00 -0.03 -0.04 2.03 1.95 2j1kZ1 PRO 126 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2j1kZ1 PRO 126 HD2 0.00 0.17 0.25 -0.04 3.68 4.06 2j1kZ1 PRO 126 HD3 0.00 0.10 0.21 -0.04 3.65 3.92 2j1kZ1 GLY 127 H -0.01 0.44 -0.05 -0.55 8.43 8.26 2j1kZ1 GLY 127 HA2 -0.01 0.03 0.44 -0.51 4.01 3.95 2j1kZ1 GLY 127 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 2j1kZ1 VAL 128 H -0.03 0.32 0.24 -0.55 8.24 8.22 2j1kZ1 VAL 128 HA -0.07 0.19 0.79 -0.75 4.13 4.30 2j1kZ1 VAL 128 HB -0.04 -0.03 0.03 -0.04 2.12 2.04 2j1kZ1 VAL 128 HG13 -0.05 -0.00 -0.01 -0.04 0.97 0.87 2j1kZ1 VAL 128 HG23 -0.03 0.04 -0.22 -0.04 0.95 0.71 2j1kZ1 ALA 129 H -0.09 0.77 0.33 -0.55 8.40 8.86 2j1kZ1 ALA 129 HA -0.05 0.09 0.52 -0.75 4.34 4.15 2j1kZ1 ALA 129 HB3 -0.04 0.06 -0.09 -0.04 1.41 1.30 2j1kZ1 ASN 130 H -0.06 0.27 0.25 -0.55 8.53 8.45 2j1kZ1 ASN 130 HA -0.15 0.31 0.89 -0.75 4.76 5.05 2j1kZ1 ASN 130 HB2 -0.14 0.00 0.04 -0.04 2.88 2.75 2j1kZ1 ASN 130 HB3 -0.10 -0.02 -0.19 -0.04 2.79 2.44 2j1kZ1 ASN 130 HD21 -0.04 -0.00 -0.06 -0.04 7.03 6.89 2j1kZ1 ASN 130 HD22 -0.05 -0.08 -0.01 -0.04 7.74 7.56 2j1kZ1 LYS 131 H -0.19 0.44 0.31 -0.55 8.42 8.42 2j1kZ1 LYS 131 HA -0.05 0.33 0.88 -0.75 4.32 4.73 2j1kZ1 LYS 131 HB2 -0.05 0.01 -0.14 -0.04 1.87 1.65 2j1kZ1 LYS 131 HB3 -0.15 -0.08 0.02 -0.04 1.79 1.55 2j1kZ1 LYS 131 HG2 -0.02 -0.11 -0.35 -0.04 1.46 0.94 2j1kZ1 LYS 131 HG3 0.00 0.08 -0.23 -0.04 1.46 1.28 2j1kZ1 LYS 131 HD2 0.01 0.06 -0.23 -0.04 1.69 1.49 2j1kZ1 LYS 131 HD3 0.01 -0.12 -0.02 -0.04 1.68 1.51 2j1kZ1 LYS 131 HE2 0.07 -0.09 -0.03 -0.04 2.99 2.91 2j1kZ1 LYS 131 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2j1kZ1 LYS 132 H -0.01 0.44 0.33 -0.55 8.42 8.63 2j1kZ1 LYS 132 HA -0.04 0.21 1.01 -0.75 4.32 4.74 2j1kZ1 LYS 132 HB2 0.06 0.01 0.15 -0.04 1.87 2.05 2j1kZ1 LYS 132 HB3 -0.08 -0.04 -0.03 -0.04 1.79 1.60 2j1kZ1 LYS 132 HG2 -0.06 -0.00 -0.12 -0.04 1.46 1.24 2j1kZ1 LYS 132 HG3 -0.03 -0.00 -0.14 -0.04 1.46 1.25 2j1kZ1 LYS 132 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 2j1kZ1 LYS 132 HD3 -0.04 -0.03 -0.07 -0.04 1.68 1.51 2j1kZ1 LYS 132 HE2 -0.04 -0.02 -0.09 -0.04 2.99 2.79 2j1kZ1 LYS 132 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.85 2j1kZ1 ILE 133 H 0.07 0.61 0.33 -0.55 8.25 8.71 2j1kZ1 ILE 133 HA 0.11 0.32 1.02 -0.75 4.18 4.88 2j1kZ1 ILE 133 HB 0.19 -0.01 0.17 -0.04 1.89 2.21 2j1kZ1 ILE 133 HG12 0.09 0.02 0.00 -0.04 1.49 1.56 2j1kZ1 ILE 133 HG13 0.11 -0.04 -0.44 -0.04 1.21 0.80 2j1kZ1 ILE 133 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2j1kZ1 ILE 133 HD13 0.26 0.04 -0.10 -0.04 0.88 1.05 2j1kZ1 HIS 134 H 0.23 0.45 0.31 -0.55 8.41 8.86 2j1kZ1 HIS 134 HA 0.10 0.12 0.92 -0.75 4.63 5.01 2j1kZ1 HIS 134 HB2 0.03 -0.01 0.20 -0.04 3.26 3.45 2j1kZ1 HIS 134 HB3 0.04 0.01 0.03 -0.04 3.20 3.23 2j1kZ1 HIS 134 HD2 0.03 0.00 -0.06 -0.04 6.97 6.90 2j1kZ1 HIS 134 HE1 0.02 0.02 -0.08 -0.04 7.75 7.66 2j1kZ1 LEU 135 H 0.13 0.58 0.31 -0.55 8.37 8.85 2j1kZ1 LEU 135 HA 0.01 0.37 0.68 -0.75 4.35 4.66 2j1kZ1 LEU 135 HB2 -0.19 -0.01 0.00 -0.04 1.64 1.41 2j1kZ1 LEU 135 HB3 0.03 0.08 0.19 -0.04 1.64 1.90 2j1kZ1 LEU 135 HG -0.06 -0.04 -0.00 -0.04 1.64 1.49 2j1kZ1 LEU 135 HD13 -0.13 0.04 -0.11 -0.04 0.93 0.68 2j1kZ1 LEU 135 HD23 -0.35 0.03 -0.05 -0.04 0.89 0.48