============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 25.286 -21.689 -0.317 -99.200 -91.000 HIS 13 0.900 16.538 -14.795 18.692 -99.200 -91.000 HIS 29 0.900 32.141 -24.737 5.492 -99.200 -91.000 HIS 33 0.900 45.597 -17.079 -0.042 -99.200 -91.000 HIS 37 0.900 36.015 -18.356 -0.732 -99.200 -91.000 PHE 40 1.000 31.368 -21.093 6.623 -99.200 -91.000 TYR 42 0.840 27.494 -11.934 1.058 -99.200 -91.000 PHE 49 1.000 19.929 -9.135 3.840 -99.200 -91.000 TYR 68 0.840 35.062 -10.576 4.139 -99.200 -91.000 PHE 69 1.000 35.223 -5.529 10.937 -99.200 -91.000 TYR 94 0.840 16.355 -6.718 8.156 -99.200 -91.000 PHE 108 1.000 24.933 -9.107 4.893 -99.200 -91.000 PHE 113 1.000 10.933 -3.912 -4.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1yB1 ASP 3 HA 0.03 0.03 0.22 -0.75 4.63 4.15 1j1yB1 ASP 3 HB2 0.00 0.09 0.04 -0.04 2.71 2.81 1j1yB1 ASP 3 HB3 0.01 -0.06 0.10 -0.04 2.70 2.71 1j1yB1 PRO 4 HA 0.05 0.09 0.43 -0.51 4.44 4.50 1j1yB1 PRO 4 HB2 0.08 -0.03 0.09 -0.04 2.28 2.39 1j1yB1 PRO 4 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 1j1yB1 PRO 4 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 1j1yB1 PRO 4 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 1j1yB1 PRO 4 HD2 0.05 0.06 0.17 -0.04 3.68 3.91 1j1yB1 PRO 4 HD3 0.03 0.22 0.17 -0.04 3.65 4.03 1j1yB1 PHE 5 H 0.21 0.14 -0.12 -0.55 8.34 8.01 1j1yB1 PHE 5 HA 0.03 0.09 0.39 -0.75 4.62 4.37 1j1yB1 PHE 5 HB2 0.02 0.01 0.07 -0.04 3.15 3.20 1j1yB1 PHE 5 HB3 0.01 0.01 -0.01 -0.04 3.06 3.03 1j1yB1 PHE 5 HD2 0.03 0.01 -0.05 -0.04 7.28 7.23 1j1yB1 PHE 5 HE2 0.05 0.00 -0.04 -0.04 7.38 7.35 1j1yB1 PHE 5 HZ 0.05 -0.01 -0.06 -0.04 7.32 7.26 1j1yB1 MET 6 H 0.08 0.12 -0.26 -0.55 8.47 7.86 1j1yB1 MET 6 HA -0.13 0.01 0.34 -0.75 4.52 3.99 1j1yB1 MET 6 HB2 -0.00 0.22 0.09 -0.04 2.15 2.42 1j1yB1 MET 6 HB3 -0.03 0.05 -0.08 -0.04 2.03 1.94 1j1yB1 MET 6 HG2 -0.04 -0.02 -0.04 -0.04 2.63 2.50 1j1yB1 MET 6 HG3 0.03 -0.08 -0.01 -0.04 2.56 2.46 1j1yB1 MET 6 HE3 -0.04 -0.01 -0.18 -0.04 2.10 1.82 1j1yB1 GLU 7 H 0.01 0.54 -0.14 -0.55 8.60 8.46 1j1yB1 GLU 7 HA -0.00 0.09 0.43 -0.75 4.29 4.05 1j1yB1 GLU 7 HB2 0.02 0.07 0.14 -0.04 2.09 2.28 1j1yB1 GLU 7 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.91 1j1yB1 GLU 7 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 1j1yB1 GLU 7 HG3 0.01 0.11 0.00 -0.04 2.34 2.42 1j1yB1 ALA 8 H 0.01 0.56 -0.09 -0.55 8.40 8.33 1j1yB1 ALA 8 HA 0.02 0.01 0.40 -0.75 4.34 4.02 1j1yB1 ALA 8 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 1j1yB1 LEU 9 H -0.12 0.38 -0.40 -0.55 8.37 7.69 1j1yB1 LEU 9 HA 0.17 0.09 0.72 -0.75 4.35 4.58 1j1yB1 LEU 9 HB2 -0.21 0.08 0.07 -0.04 1.64 1.54 1j1yB1 LEU 9 HB3 0.02 -0.08 0.11 -0.04 1.64 1.64 1j1yB1 LEU 9 HG -0.75 0.09 -0.04 -0.04 1.64 0.90 1j1yB1 LEU 9 HD13 -0.53 -0.03 -0.07 -0.04 0.93 0.26 1j1yB1 LEU 9 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1j1yB1 GLY 10 H 0.02 0.44 -0.33 -0.55 8.43 8.02 1j1yB1 GLY 10 HA2 0.03 0.06 0.33 -0.51 4.01 3.92 1j1yB1 GLY 10 HA3 0.08 -0.03 0.46 -0.51 4.01 4.02 1j1yB1 LEU 11 H -0.01 0.45 -0.05 -0.55 8.37 8.22 1j1yB1 LEU 11 HA 0.01 0.25 0.74 -0.75 4.35 4.59 1j1yB1 LEU 11 HB2 -0.06 -0.09 0.00 -0.04 1.64 1.46 1j1yB1 LEU 11 HB3 -0.07 -0.03 -0.03 -0.04 1.64 1.48 1j1yB1 LEU 11 HG -0.09 0.03 -0.10 -0.04 1.64 1.43 1j1yB1 LEU 11 HD13 -0.20 -0.04 -0.15 -0.04 0.93 0.50 1j1yB1 LEU 11 HD23 -0.08 -0.00 -0.21 -0.04 0.89 0.56 1j1yB1 LYS 12 H -0.01 0.61 0.41 -0.55 8.42 8.87 1j1yB1 LYS 12 HA -0.01 0.16 0.91 -0.75 4.32 4.63 1j1yB1 LYS 12 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1j1yB1 LYS 12 HB3 0.00 0.05 -0.06 -0.04 1.79 1.74 1j1yB1 LYS 12 HG2 0.01 0.10 -0.38 -0.04 1.46 1.15 1j1yB1 LYS 12 HG3 0.01 -0.04 -0.07 -0.04 1.46 1.32 1j1yB1 LYS 12 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1j1yB1 LYS 12 HD3 0.00 0.09 0.04 -0.04 1.68 1.77 1j1yB1 LYS 12 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 1j1yB1 LYS 12 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1j1yB1 VAL 13 H -0.01 0.19 0.15 -0.55 8.24 8.01 1j1yB1 VAL 13 HA -0.02 0.13 0.83 -0.75 4.13 4.32 1j1yB1 VAL 13 HB -0.02 0.00 0.15 -0.04 2.12 2.21 1j1yB1 VAL 13 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.78 1j1yB1 VAL 13 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.87 1j1yB1 LEU 14 H 0.01 0.67 0.43 -0.55 8.37 8.93 1j1yB1 LEU 14 HA 0.02 0.18 0.84 -0.75 4.35 4.64 1j1yB1 LEU 14 HB2 0.04 -0.02 -0.02 -0.04 1.64 1.59 1j1yB1 LEU 14 HB3 0.03 -0.02 0.02 -0.04 1.64 1.64 1j1yB1 LEU 14 HG 0.01 0.02 -0.12 -0.04 1.64 1.51 1j1yB1 LEU 14 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 1j1yB1 LEU 14 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 1j1yB1 HIS 15 H 0.06 0.32 0.31 -0.55 8.41 8.56 1j1yB1 HIS 15 HA -0.01 0.18 0.68 -0.75 4.63 4.73 1j1yB1 HIS 15 HB2 -0.00 0.10 -0.14 -0.04 3.26 3.18 1j1yB1 HIS 15 HB3 -0.01 -0.13 0.02 -0.04 3.20 3.03 1j1yB1 HIS 15 HD2 0.00 -0.06 -0.31 -0.04 6.97 6.55 1j1yB1 HIS 15 HE1 0.00 0.02 -0.10 -0.04 7.75 7.63 1j1yB1 LEU 16 H -0.44 0.34 0.13 -0.55 8.37 7.84 1j1yB1 LEU 16 HA -0.28 0.22 0.78 -0.75 4.35 4.31 1j1yB1 LEU 16 HB2 -0.11 -0.01 -0.16 -0.04 1.64 1.32 1j1yB1 LEU 16 HB3 -0.12 -0.02 0.02 -0.04 1.64 1.47 1j1yB1 LEU 16 HG -0.11 0.02 -0.15 -0.04 1.64 1.37 1j1yB1 LEU 16 HD13 -0.10 0.05 0.07 -0.04 0.93 0.91 1j1yB1 LEU 16 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.72 1j1yB1 ALA 17 H -0.20 0.70 0.28 -0.55 8.40 8.63 1j1yB1 ALA 17 HA -0.09 0.09 0.49 -0.75 4.34 4.08 1j1yB1 ALA 17 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.27 1j1yB1 PRO 18 HA -0.00 0.05 0.48 -0.51 4.44 4.45 1j1yB1 PRO 18 HB2 0.01 -0.01 0.14 -0.04 2.28 2.39 1j1yB1 PRO 18 HB3 0.01 0.08 0.09 -0.04 2.02 2.15 1j1yB1 PRO 18 HG2 0.00 0.02 0.10 -0.04 2.03 2.12 1j1yB1 PRO 18 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 1j1yB1 PRO 18 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1j1yB1 PRO 18 HD3 -0.02 0.11 0.21 -0.04 3.65 3.92 1j1yB1 GLY 19 H 0.03 0.17 0.23 -0.55 8.43 8.32 1j1yB1 GLY 19 HA2 0.17 0.07 0.31 -0.51 4.01 4.06 1j1yB1 GLY 19 HA3 0.10 0.02 0.43 -0.51 4.01 4.06 1j1yB1 GLU 20 H 0.01 0.66 -0.13 -0.55 8.60 8.59 1j1yB1 GLU 20 HA 0.08 0.15 0.68 -0.75 4.29 4.45 1j1yB1 GLU 20 HB2 0.15 -0.03 0.05 -0.04 2.09 2.22 1j1yB1 GLU 20 HB3 0.11 0.04 -0.09 -0.04 1.99 2.01 1j1yB1 GLU 20 HG2 0.06 0.15 -0.44 -0.04 2.34 2.07 1j1yB1 GLU 20 HG3 0.05 -0.12 -0.28 -0.04 2.34 1.96 1j1yB1 ALA 21 H 0.06 0.41 0.28 -0.55 8.40 8.60 1j1yB1 ALA 21 HA -0.08 0.16 0.42 -0.75 4.34 4.09 1j1yB1 ALA 21 HB3 -0.07 0.06 0.00 -0.04 1.41 1.35 1j1yB1 VAL 22 H 0.04 0.59 0.39 -0.55 8.24 8.71 1j1yB1 VAL 22 HA 0.02 0.41 1.19 -0.75 4.13 5.00 1j1yB1 VAL 22 HB 0.11 -0.11 0.11 -0.04 2.12 2.19 1j1yB1 VAL 22 HG13 0.02 0.00 -0.19 -0.04 0.97 0.76 1j1yB1 VAL 22 HG23 0.09 -0.01 -0.13 -0.04 0.95 0.86 1j1yB1 VAL 23 H -0.03 0.58 0.39 -0.55 8.24 8.63 1j1yB1 VAL 23 HA -0.03 0.26 1.14 -0.75 4.13 4.75 1j1yB1 VAL 23 HB -0.09 -0.01 0.13 -0.04 2.12 2.11 1j1yB1 VAL 23 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.71 1j1yB1 VAL 23 HG23 -0.06 -0.02 -0.26 -0.04 0.95 0.57 1j1yB1 ALA 24 H -0.02 0.73 0.44 -0.55 8.40 9.00 1j1yB1 ALA 24 HA -0.01 0.29 1.28 -0.75 4.34 5.14 1j1yB1 ALA 24 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1j1yB1 GLY 25 H 0.04 0.69 0.46 -0.55 8.43 9.07 1j1yB1 GLY 25 HA2 0.08 0.21 0.61 -0.51 4.01 4.40 1j1yB1 GLY 25 HA3 0.12 0.03 0.29 -0.51 4.01 3.93 1j1yB1 GLU 26 H 0.19 0.32 0.20 -0.55 8.60 8.76 1j1yB1 GLU 26 HA 0.12 0.30 1.05 -0.75 4.29 5.01 1j1yB1 GLU 26 HB2 0.06 -0.01 -0.06 -0.04 2.09 2.04 1j1yB1 GLU 26 HB3 0.06 -0.02 0.03 -0.04 1.99 2.02 1j1yB1 GLU 26 HG2 0.02 -0.06 -0.37 -0.04 2.34 1.89 1j1yB1 GLU 26 HG3 0.04 0.20 -0.26 -0.04 2.34 2.28 1j1yB1 VAL 27 H 0.08 0.67 0.11 -0.55 8.24 8.54 1j1yB1 VAL 27 HA -0.27 0.07 0.58 -0.75 4.13 3.75 1j1yB1 VAL 27 HB 0.02 -0.13 0.24 -0.04 2.12 2.21 1j1yB1 VAL 27 HG13 -0.04 0.01 -0.25 -0.04 0.97 0.65 1j1yB1 VAL 27 HG23 0.17 0.04 -0.07 -0.04 0.95 1.04 1j1yB1 ARG 28 H -0.01 0.23 0.19 -0.55 8.46 8.33 1j1yB1 ARG 28 HA -0.13 0.17 0.65 -0.75 4.34 4.28 1j1yB1 ARG 28 HB2 -0.87 -0.01 0.05 -0.04 1.90 1.02 1j1yB1 ARG 28 HB3 -0.27 -0.09 0.16 -0.04 1.80 1.55 1j1yB1 ARG 28 HG2 -0.08 -0.01 -0.08 -0.04 1.67 1.46 1j1yB1 ARG 28 HG3 -0.05 0.24 -0.00 -0.04 1.67 1.82 1j1yB1 ARG 28 HD2 -0.10 -0.04 0.01 -0.04 3.22 3.04 1j1yB1 ARG 28 HD3 0.00 0.08 -0.01 -0.04 3.22 3.26 1j1yB1 ALA 29 H -0.15 0.21 0.16 -0.55 8.40 8.06 1j1yB1 ALA 29 HA -0.09 0.10 0.42 -0.75 4.34 4.02 1j1yB1 ALA 29 HB3 -0.08 0.03 0.11 -0.04 1.41 1.43 1j1yB1 ASP 30 H -0.31 0.07 -0.23 -0.55 8.40 7.39 1j1yB1 ASP 30 HA -0.10 0.20 0.63 -0.75 4.63 4.61 1j1yB1 ASP 30 HB2 -0.08 0.04 0.16 -0.04 2.71 2.79 1j1yB1 ASP 30 HB3 -0.12 -0.00 0.06 -0.04 2.70 2.59 1j1yB1 HIS 31 H -0.21 0.43 -0.61 -0.55 8.41 7.47 1j1yB1 HIS 31 HA -0.13 0.20 0.86 -0.75 4.63 4.80 1j1yB1 HIS 31 HB2 -0.49 0.09 0.05 -0.04 3.26 2.87 1j1yB1 HIS 31 HB3 -0.80 -0.10 0.15 -0.04 3.20 2.41 1j1yB1 HIS 31 HD2 -0.12 0.16 -0.22 -0.04 6.97 6.74 1j1yB1 HIS 31 HE1 -0.10 0.27 0.11 -0.04 7.75 7.99 1j1yB1 LEU 32 H -0.02 0.26 -0.14 -0.55 8.37 7.91 1j1yB1 LEU 32 HA 0.06 0.11 0.60 -0.75 4.35 4.37 1j1yB1 LEU 32 HB2 -0.00 0.08 0.03 -0.04 1.64 1.71 1j1yB1 LEU 32 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.51 1j1yB1 LEU 32 HG -0.04 0.06 -0.05 -0.04 1.64 1.56 1j1yB1 LEU 32 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 1j1yB1 LEU 32 HD23 0.01 -0.01 -0.43 -0.04 0.89 0.42 1j1yB1 ASN 33 H 0.07 0.53 0.23 -0.55 8.53 8.82 1j1yB1 ASN 33 HA 0.16 0.21 0.72 -0.75 4.76 5.09 1j1yB1 ASN 33 HB2 -0.03 -0.06 0.20 -0.04 2.88 2.94 1j1yB1 ASN 33 HB3 0.00 -0.03 0.10 -0.04 2.79 2.81 1j1yB1 ASN 33 HD21 0.04 0.01 -0.15 -0.04 7.03 6.89 1j1yB1 ASN 33 HD22 -0.06 -0.06 -0.09 -0.04 7.74 7.49 1j1yB1 LEU 34 H -0.10 0.16 0.16 -0.55 8.37 8.04 1j1yB1 LEU 34 HA -0.06 0.15 0.38 -0.75 4.35 4.07 1j1yB1 LEU 34 HB2 -0.14 0.06 0.11 -0.04 1.64 1.63 1j1yB1 LEU 34 HB3 -0.11 0.02 0.14 -0.04 1.64 1.65 1j1yB1 LEU 34 HG -0.82 0.04 -0.17 -0.04 1.64 0.65 1j1yB1 LEU 34 HD13 -0.16 0.02 0.01 -0.04 0.93 0.75 1j1yB1 LEU 34 HD23 -0.29 -0.06 0.11 -0.04 0.89 0.61 1j1yB1 HIS 35 H -0.14 -0.07 -0.43 -0.55 8.41 7.23 1j1yB1 HIS 35 HA -0.00 0.20 0.58 -0.75 4.63 4.65 1j1yB1 HIS 35 HB2 -0.02 -0.09 -0.01 -0.04 3.26 3.10 1j1yB1 HIS 35 HB3 -0.01 0.07 0.06 -0.04 3.20 3.28 1j1yB1 HIS 35 HD2 -0.06 -0.03 0.00 -0.04 6.97 6.84 1j1yB1 HIS 35 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.70 1j1yB1 GLY 36 H 0.04 0.39 -0.25 -0.55 8.43 8.06 1j1yB1 GLY 36 HA2 0.02 0.06 0.27 -0.51 4.01 3.85 1j1yB1 GLY 36 HA3 0.04 0.19 0.71 -0.51 4.01 4.44 1j1yB1 THR 37 H 0.07 -0.06 -0.12 -0.55 8.28 7.62 1j1yB1 THR 37 HA 0.04 0.28 0.98 -0.75 4.39 4.93 1j1yB1 THR 37 HB 0.04 -0.00 0.13 -0.04 4.32 4.45 1j1yB1 THR 37 HG23 0.03 0.02 -0.24 -0.04 1.22 0.99 1j1yB1 ALA 38 H 0.06 0.63 0.25 -0.55 8.40 8.80 1j1yB1 ALA 38 HA 0.09 0.11 0.38 -0.75 4.34 4.16 1j1yB1 ALA 38 HB3 0.17 -0.01 0.05 -0.04 1.41 1.58 1j1yB1 HIS 39 H 0.22 0.73 0.39 -0.55 8.41 9.20 1j1yB1 HIS 39 HA 0.04 0.01 0.48 -0.75 4.63 4.41 1j1yB1 HIS 39 HB2 0.07 0.19 -0.14 -0.04 3.26 3.34 1j1yB1 HIS 39 HB3 0.14 -0.08 0.09 -0.04 3.20 3.30 1j1yB1 HIS 39 HD2 0.02 0.03 0.01 -0.04 6.97 6.99 1j1yB1 HIS 39 HE1 0.04 0.08 0.02 -0.04 7.75 7.83 1j1yB1 GLY 40 H -0.35 0.18 0.19 -0.55 8.43 7.91 1j1yB1 GLY 40 HA2 0.01 0.11 0.37 -0.51 4.01 4.00 1j1yB1 GLY 40 HA3 -0.16 0.10 0.33 -0.51 4.01 3.76 1j1yB1 GLY 41 H 0.94 0.08 -0.29 -0.55 8.43 8.61 1j1yB1 GLY 41 HA2 0.25 0.10 0.39 -0.51 4.01 4.24 1j1yB1 GLY 41 HA3 0.27 0.10 0.22 -0.51 4.01 4.08 1j1yB1 PHE 42 H 0.39 0.28 -0.31 -0.55 8.34 8.16 1j1yB1 PHE 42 HA -0.02 0.11 0.47 -0.75 4.62 4.43 1j1yB1 PHE 42 HB2 -0.02 0.03 0.12 -0.04 3.15 3.24 1j1yB1 PHE 42 HB3 0.06 0.11 0.12 -0.04 3.06 3.31 1j1yB1 PHE 42 HD2 -0.27 -0.01 -0.08 -0.04 7.28 6.87 1j1yB1 PHE 42 HE2 -0.32 0.08 -0.16 -0.04 7.38 6.95 1j1yB1 PHE 42 HZ -0.11 0.02 -0.20 -0.04 7.32 6.99 1j1yB1 LEU 43 H 0.24 0.37 -0.14 -0.55 8.37 8.29 1j1yB1 LEU 43 HA -0.18 0.06 0.30 -0.75 4.35 3.78 1j1yB1 LEU 43 HB2 0.33 0.07 0.02 -0.04 1.64 2.02 1j1yB1 LEU 43 HB3 0.11 -0.02 -0.08 -0.04 1.64 1.61 1j1yB1 LEU 43 HG 0.26 0.05 -0.09 -0.04 1.64 1.82 1j1yB1 LEU 43 HD13 0.21 -0.00 -0.07 -0.04 0.93 1.03 1j1yB1 LEU 43 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 1j1yB1 TYR 44 H 0.29 0.46 -0.32 -0.55 8.29 8.16 1j1yB1 TYR 44 HA 0.04 0.02 0.38 -0.75 4.56 4.24 1j1yB1 TYR 44 HB2 0.17 0.05 0.04 -0.04 3.06 3.27 1j1yB1 TYR 44 HB3 0.14 0.06 0.07 -0.04 2.98 3.21 1j1yB1 TYR 44 HD2 0.11 0.03 -0.26 -0.04 7.15 6.99 1j1yB1 TYR 44 HE2 0.07 0.01 -0.18 -0.04 6.85 6.71 1j1yB1 ALA 45 H 0.15 0.52 -0.29 -0.55 8.40 8.22 1j1yB1 ALA 45 HA 0.19 -0.02 0.30 -0.75 4.34 4.05 1j1yB1 ALA 45 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 1j1yB1 LEU 46 H -0.33 0.49 -0.38 -0.55 8.37 7.60 1j1yB1 LEU 46 HA -0.26 0.03 0.30 -0.75 4.35 3.67 1j1yB1 LEU 46 HB2 -0.58 0.04 -0.05 -0.04 1.64 1.01 1j1yB1 LEU 46 HB3 -0.31 0.13 0.05 -0.04 1.64 1.47 1j1yB1 LEU 46 HG -0.18 -0.06 -0.38 -0.04 1.64 0.98 1j1yB1 LEU 46 HD13 -0.16 0.03 -0.29 -0.04 0.93 0.46 1j1yB1 LEU 46 HD23 -0.13 -0.01 -0.29 -0.04 0.89 0.42 1j1yB1 ALA 47 H -0.28 0.53 -0.15 -0.55 8.40 7.96 1j1yB1 ALA 47 HA -0.34 -0.00 0.30 -0.75 4.34 3.55 1j1yB1 ALA 47 HB3 -0.49 0.01 -0.00 -0.04 1.41 0.89 1j1yB1 ASP 48 H -0.53 0.85 -0.17 -0.55 8.40 8.01 1j1yB1 ASP 48 HA -0.53 -0.03 0.30 -0.75 4.63 3.62 1j1yB1 ASP 48 HB2 -0.54 0.04 -0.01 -0.04 2.71 2.16 1j1yB1 ASP 48 HB3 -0.06 0.10 0.01 -0.04 2.70 2.71 1j1yB1 SER 49 H -0.17 0.54 -0.39 -0.55 8.46 7.89 1j1yB1 SER 49 HA -0.05 -0.00 0.40 -0.75 4.49 4.09 1j1yB1 SER 49 HB2 -0.12 0.16 0.10 -0.04 3.95 4.06 1j1yB1 SER 49 HB3 -0.07 -0.06 -0.04 -0.04 3.93 3.72 1j1yB1 ALA 50 H -0.18 0.46 -0.19 -0.55 8.40 7.94 1j1yB1 ALA 50 HA -0.10 0.02 0.33 -0.75 4.34 3.84 1j1yB1 ALA 50 HB3 -0.11 0.03 -0.01 -0.04 1.41 1.29 1j1yB1 PHE 51 H -0.15 0.56 -0.26 -0.55 8.34 7.95 1j1yB1 PHE 51 HA -0.24 -0.01 0.28 -0.75 4.62 3.89 1j1yB1 PHE 51 HB2 -0.39 -0.03 -0.08 -0.04 3.15 2.60 1j1yB1 PHE 51 HB3 -0.44 0.10 0.10 -0.04 3.06 2.78 1j1yB1 PHE 51 HD2 0.03 0.03 -0.09 -0.04 7.28 7.21 1j1yB1 PHE 51 HE2 0.22 0.02 -0.25 -0.04 7.38 7.33 1j1yB1 PHE 51 HZ 0.14 -0.00 -0.44 -0.04 7.32 6.97 1j1yB1 ALA 52 H -0.12 0.64 -0.23 -0.55 8.40 8.14 1j1yB1 ALA 52 HA -0.51 -0.01 0.31 -0.75 4.34 3.37 1j1yB1 ALA 52 HB3 -0.11 0.02 0.07 -0.04 1.41 1.34 1j1yB1 LEU 53 H -0.16 0.53 -0.21 -0.55 8.37 7.99 1j1yB1 LEU 53 HA -0.13 0.03 0.38 -0.75 4.35 3.89 1j1yB1 LEU 53 HB2 -0.11 0.04 0.10 -0.04 1.64 1.64 1j1yB1 LEU 53 HB3 -0.10 -0.02 -0.01 -0.04 1.64 1.47 1j1yB1 LEU 53 HG -0.08 0.17 0.05 -0.04 1.64 1.73 1j1yB1 LEU 53 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.73 1j1yB1 LEU 53 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 1j1yB1 ALA 54 H -0.20 0.64 -0.20 -0.55 8.40 8.10 1j1yB1 ALA 54 HA -0.12 0.09 0.20 -0.75 4.34 3.76 1j1yB1 ALA 54 HB3 -0.16 0.01 -0.23 -0.04 1.41 0.99 1j1yB1 SER 55 H -0.62 0.61 -0.22 -0.55 8.46 7.68 1j1yB1 SER 55 HA -0.38 0.01 0.32 -0.75 4.49 3.68 1j1yB1 SER 55 HB2 -0.27 -0.07 -0.11 -0.04 3.95 3.47 1j1yB1 SER 55 HB3 -0.98 -0.04 -0.04 -0.04 3.93 2.82 1j1yB1 ASN 56 H -0.23 0.47 -0.32 -0.55 8.53 7.91 1j1yB1 ASN 56 HA -0.08 0.33 0.47 -0.75 4.76 4.72 1j1yB1 ASN 56 HB2 -0.12 0.16 0.12 -0.04 2.88 3.00 1j1yB1 ASN 56 HB3 -0.07 -0.09 0.04 -0.04 2.79 2.63 1j1yB1 ASN 56 HD21 -0.13 -0.04 0.08 -0.04 7.03 6.90 1j1yB1 ASN 56 HD22 -0.18 0.58 0.13 -0.04 7.74 8.23 1j1yB1 THR 57 H -0.09 0.40 -0.51 -0.55 8.28 7.53 1j1yB1 THR 57 HA -0.04 0.04 0.44 -0.75 4.39 4.08 1j1yB1 THR 57 HB -0.03 -0.10 0.09 -0.04 4.32 4.25 1j1yB1 THR 57 HG23 -0.07 0.13 0.07 -0.04 1.22 1.31 1j1yB1 ARG 58 H -0.02 0.41 -0.43 -0.55 8.46 7.87 1j1yB1 ARG 58 HA 0.01 0.09 0.74 -0.75 4.34 4.42 1j1yB1 ARG 58 HB2 0.04 0.20 0.02 -0.04 1.90 2.11 1j1yB1 ARG 58 HB3 0.03 -0.05 0.10 -0.04 1.80 1.84 1j1yB1 ARG 58 HG2 0.09 0.04 -0.01 -0.04 1.67 1.75 1j1yB1 ARG 58 HG3 0.11 -0.05 -0.00 -0.04 1.67 1.69 1j1yB1 ARG 58 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 1j1yB1 ARG 58 HD3 0.03 -0.01 -0.23 -0.04 3.22 2.98 1j1yB1 GLY 59 H -0.02 0.29 -0.39 -0.55 8.43 7.77 1j1yB1 GLY 59 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.72 1j1yB1 GLY 59 HA3 -0.01 0.21 0.82 -0.51 4.01 4.52 1j1yB1 PRO 60 HA -0.01 -0.01 0.46 -0.51 4.44 4.37 1j1yB1 PRO 60 HB2 0.02 -0.04 0.12 -0.04 2.28 2.34 1j1yB1 PRO 60 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1j1yB1 PRO 60 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1j1yB1 PRO 60 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1j1yB1 PRO 60 HD2 0.00 0.16 0.19 -0.04 3.68 3.99 1j1yB1 PRO 60 HD3 -0.01 0.10 0.20 -0.04 3.65 3.91 1j1yB1 ALA 61 H -0.02 0.21 0.22 -0.55 8.40 8.26 1j1yB1 ALA 61 HA 0.06 0.18 0.84 -0.75 4.34 4.67 1j1yB1 ALA 61 HB3 -0.03 0.01 -0.25 -0.04 1.41 1.10 1j1yB1 VAL 62 H 0.13 0.66 0.30 -0.55 8.24 8.78 1j1yB1 VAL 62 HA 0.02 0.15 0.98 -0.75 4.13 4.53 1j1yB1 VAL 62 HB 0.04 -0.01 -0.02 -0.04 2.12 2.08 1j1yB1 VAL 62 HG13 0.09 0.02 0.04 -0.04 0.97 1.07 1j1yB1 VAL 62 HG23 0.03 0.05 -0.04 -0.04 0.95 0.95 1j1yB1 ALA 63 H 0.08 0.12 0.12 -0.55 8.40 8.18 1j1yB1 ALA 63 HA 0.28 0.06 0.46 -0.75 4.34 4.38 1j1yB1 ALA 63 HB3 0.34 -0.00 -0.02 -0.04 1.41 1.69 1j1yB1 LEU 64 H 0.21 0.64 0.46 -0.55 8.37 9.13 1j1yB1 LEU 64 HA 0.09 0.17 0.91 -0.75 4.35 4.77 1j1yB1 LEU 64 HB2 0.13 0.01 0.14 -0.04 1.64 1.87 1j1yB1 LEU 64 HB3 0.09 -0.03 0.01 -0.04 1.64 1.67 1j1yB1 LEU 64 HG 0.21 -0.00 -0.13 -0.04 1.64 1.68 1j1yB1 LEU 64 HD13 0.22 -0.01 -0.12 -0.04 0.93 0.98 1j1yB1 LEU 64 HD23 0.09 0.02 -0.05 -0.04 0.89 0.90 1j1yB1 SER 65 H 0.10 0.30 0.33 -0.55 8.46 8.64 1j1yB1 SER 65 HA 0.03 0.18 0.91 -0.75 4.49 4.85 1j1yB1 SER 65 HB2 0.02 0.06 -0.14 -0.04 3.95 3.85 1j1yB1 SER 65 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 1j1yB1 CYS 66 H -0.04 0.27 0.21 -0.55 8.50 8.39 1j1yB1 CYS 66 HA -0.39 0.32 1.20 -0.75 4.58 4.95 1j1yB1 CYS 66 HB2 0.05 -0.02 -0.01 -0.04 2.97 2.95 1j1yB1 CYS 66 HB3 -0.83 0.04 -0.01 -0.04 2.97 2.12 1j1yB1 ARG 67 H -0.57 0.79 0.46 -0.55 8.46 8.59 1j1yB1 ARG 67 HA -0.13 0.16 0.98 -0.75 4.34 4.59 1j1yB1 ARG 67 HB2 -0.13 0.02 -0.02 -0.04 1.90 1.73 1j1yB1 ARG 67 HB3 -0.20 -0.03 0.15 -0.04 1.80 1.68 1j1yB1 ARG 67 HG2 -0.12 -0.00 -0.32 -0.04 1.67 1.19 1j1yB1 ARG 67 HG3 -0.08 0.02 0.02 -0.04 1.67 1.58 1j1yB1 ARG 67 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.09 1j1yB1 ARG 67 HD3 -0.07 -0.02 -0.07 -0.04 3.22 3.01 1j1yB1 MET 68 H -0.09 0.25 0.17 -0.55 8.47 8.25 1j1yB1 MET 68 HA -0.21 0.27 1.04 -0.75 4.52 4.87 1j1yB1 MET 68 HB2 0.20 -0.01 -0.12 -0.04 2.15 2.19 1j1yB1 MET 68 HB3 -0.02 -0.02 0.10 -0.04 2.03 2.05 1j1yB1 MET 68 HG2 -0.30 -0.03 -0.12 -0.04 2.63 2.14 1j1yB1 MET 68 HG3 -1.09 0.01 -0.36 -0.04 2.56 1.08 1j1yB1 MET 68 HE3 -0.10 0.00 -0.31 -0.04 2.10 1.64 1j1yB1 ASP 69 H -0.33 0.78 0.33 -0.55 8.40 8.63 1j1yB1 ASP 69 HA -0.19 0.14 0.94 -0.75 4.63 4.76 1j1yB1 ASP 69 HB2 -0.22 -0.02 0.20 -0.04 2.71 2.62 1j1yB1 ASP 69 HB3 -0.12 0.06 -0.01 -0.04 2.70 2.59 1j1yB1 TYR 70 H -0.04 0.20 0.14 -0.55 8.29 8.04 1j1yB1 TYR 70 HA -0.33 0.13 0.88 -0.75 4.56 4.49 1j1yB1 TYR 70 HB2 -0.06 0.01 0.11 -0.04 3.06 3.08 1j1yB1 TYR 70 HB3 -0.05 0.04 -0.04 -0.04 2.98 2.89 1j1yB1 TYR 70 HD2 -0.03 0.06 -0.00 -0.04 7.15 7.13 1j1yB1 TYR 70 HE2 0.03 0.01 -0.02 -0.04 6.85 6.82 1j1yB1 PHE 71 H -0.07 0.62 0.32 -0.55 8.34 8.65 1j1yB1 PHE 71 HA 0.06 0.20 1.04 -0.75 4.62 5.17 1j1yB1 PHE 71 HB2 0.04 0.06 -0.01 -0.04 3.15 3.21 1j1yB1 PHE 71 HB3 0.03 -0.01 0.00 -0.04 3.06 3.05 1j1yB1 PHE 71 HD2 0.03 0.08 -0.41 -0.04 7.28 6.93 1j1yB1 PHE 71 HE2 0.00 -0.01 -0.23 -0.04 7.38 7.10 1j1yB1 PHE 71 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.15 1j1yB1 ARG 72 H 0.17 0.30 0.26 -0.55 8.46 8.63 1j1yB1 ARG 72 HA 0.10 0.19 0.77 -0.75 4.34 4.65 1j1yB1 ARG 72 HB2 0.11 0.05 -0.10 -0.04 1.90 1.92 1j1yB1 ARG 72 HB3 0.11 -0.07 0.04 -0.04 1.80 1.84 1j1yB1 ARG 72 HG2 0.07 0.25 -0.18 -0.04 1.67 1.77 1j1yB1 ARG 72 HG3 0.06 -0.01 0.10 -0.04 1.67 1.77 1j1yB1 ARG 72 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.20 1j1yB1 ARG 72 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.20 1j1yB1 PRO 73 HA 0.04 0.02 0.50 -0.51 4.44 4.50 1j1yB1 PRO 73 HB2 0.03 0.03 -0.02 -0.04 2.28 2.27 1j1yB1 PRO 73 HB3 0.01 -0.01 0.04 -0.04 2.02 2.03 1j1yB1 PRO 73 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 1j1yB1 PRO 73 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 1j1yB1 PRO 73 HD2 0.04 0.11 0.20 -0.04 3.68 3.99 1j1yB1 PRO 73 HD3 0.06 0.19 0.15 -0.04 3.65 4.01 1j1yB1 LEU 74 H 0.06 0.10 0.23 -0.55 8.37 8.22 1j1yB1 LEU 74 HA 0.06 0.23 0.97 -0.75 4.35 4.85 1j1yB1 LEU 74 HB2 0.10 -0.11 0.11 -0.04 1.64 1.70 1j1yB1 LEU 74 HB3 0.08 0.06 0.03 -0.04 1.64 1.77 1j1yB1 LEU 74 HG 0.10 0.08 -0.08 -0.04 1.64 1.70 1j1yB1 LEU 74 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.87 1j1yB1 LEU 74 HD23 0.07 0.04 -0.15 -0.04 0.89 0.82 1j1yB1 GLY 75 H 0.04 0.16 0.14 -0.55 8.43 8.22 1j1yB1 GLY 75 HA2 0.03 0.19 0.75 -0.51 4.01 4.47 1j1yB1 GLY 75 HA3 0.03 0.09 0.34 -0.51 4.01 3.95 1j1yB1 ALA 76 H 0.01 0.19 0.17 -0.55 8.40 8.22 1j1yB1 ALA 76 HA -0.01 0.05 0.36 -0.75 4.34 3.99 1j1yB1 ALA 76 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 1j1yB1 GLY 77 H -0.01 0.75 0.33 -0.55 8.43 8.95 1j1yB1 GLY 77 HA2 0.00 0.00 0.34 -0.51 4.01 3.85 1j1yB1 GLY 77 HA3 0.01 0.12 0.66 -0.51 4.01 4.28 1j1yB1 ALA 78 H 0.03 0.37 -0.18 -0.55 8.40 8.08 1j1yB1 ALA 78 HA 0.04 0.02 0.41 -0.75 4.34 4.06 1j1yB1 ALA 78 HB3 0.07 -0.01 0.05 -0.04 1.41 1.48 1j1yB1 ARG 79 H 0.05 0.10 0.27 -0.55 8.46 8.33 1j1yB1 ARG 79 HA 0.07 0.19 0.90 -0.75 4.34 4.74 1j1yB1 ARG 79 HB2 0.04 0.06 0.12 -0.04 1.90 2.07 1j1yB1 ARG 79 HB3 0.03 -0.08 0.25 -0.04 1.80 1.97 1j1yB1 ARG 79 HG2 0.03 -0.06 0.00 -0.04 1.67 1.60 1j1yB1 ARG 79 HG3 0.03 -0.00 -0.38 -0.04 1.67 1.28 1j1yB1 ARG 79 HD2 0.04 0.11 -0.01 -0.04 3.22 3.32 1j1yB1 ARG 79 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 1j1yB1 VAL 80 H 0.08 0.83 0.42 -0.55 8.24 9.03 1j1yB1 VAL 80 HA 0.04 0.32 1.18 -0.75 4.13 4.93 1j1yB1 VAL 80 HB 0.09 -0.04 -0.24 -0.04 2.12 1.90 1j1yB1 VAL 80 HG13 0.11 0.00 -0.14 -0.04 0.97 0.90 1j1yB1 VAL 80 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 1j1yB1 GLU 81 H 0.02 0.60 0.40 -0.55 8.60 9.08 1j1yB1 GLU 81 HA -0.01 0.28 1.14 -0.75 4.29 4.95 1j1yB1 GLU 81 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1j1yB1 GLU 81 HB3 0.00 0.01 -0.06 -0.04 1.99 1.90 1j1yB1 GLU 81 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 1j1yB1 GLU 81 HG3 0.01 -0.04 -0.25 -0.04 2.34 2.03 1j1yB1 ALA 82 H -0.04 0.81 0.38 -0.55 8.40 9.00 1j1yB1 ALA 82 HA -0.04 0.30 1.00 -0.75 4.34 4.85 1j1yB1 ALA 82 HB3 -0.12 -0.03 -0.07 -0.04 1.41 1.15 1j1yB1 ARG 83 H -0.01 0.68 0.31 -0.55 8.46 8.89 1j1yB1 ARG 83 HA 0.02 0.22 1.10 -0.75 4.34 4.93 1j1yB1 ARG 83 HB2 0.02 -0.07 0.22 -0.04 1.90 2.04 1j1yB1 ARG 83 HB3 0.03 0.06 0.01 -0.04 1.80 1.86 1j1yB1 ARG 83 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 1j1yB1 ARG 83 HG3 0.01 -0.01 -0.14 -0.04 1.67 1.49 1j1yB1 ARG 83 HD2 0.00 -0.06 -0.25 -0.04 3.22 2.87 1j1yB1 ARG 83 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1j1yB1 ALA 84 H 0.03 0.75 0.40 -0.55 8.40 9.03 1j1yB1 ALA 84 HA 0.08 0.24 0.98 -0.75 4.34 4.89 1j1yB1 ALA 84 HB3 0.03 -0.04 -0.10 -0.04 1.41 1.26 1j1yB1 VAL 85 H 0.16 0.69 0.46 -0.55 8.24 9.00 1j1yB1 VAL 85 HA 0.13 0.22 0.99 -0.75 4.13 4.72 1j1yB1 VAL 85 HB 0.06 0.06 0.04 -0.04 2.12 2.24 1j1yB1 VAL 85 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.78 1j1yB1 VAL 85 HG23 0.06 0.01 0.05 -0.04 0.95 1.03 1j1yB1 GLU 86 H 0.09 0.25 0.21 -0.55 8.60 8.61 1j1yB1 GLU 86 HA -0.45 0.05 0.73 -0.75 4.29 3.87 1j1yB1 GLU 86 HB2 0.10 0.21 0.21 -0.04 2.09 2.57 1j1yB1 GLU 86 HB3 -0.04 -0.03 0.13 -0.04 1.99 2.02 1j1yB1 GLU 86 HG2 -0.25 -0.08 -0.24 -0.04 2.34 1.74 1j1yB1 GLU 86 HG3 -0.76 0.01 0.00 -0.04 2.34 1.56 1j1yB1 VAL 87 H -0.29 0.62 0.54 -0.55 8.24 8.55 1j1yB1 VAL 87 HA -0.06 0.14 0.79 -0.75 4.13 4.25 1j1yB1 VAL 87 HB -0.08 0.01 -0.04 -0.04 2.12 1.96 1j1yB1 VAL 87 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.76 1j1yB1 VAL 87 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.83 1j1yB1 ASN 88 H -0.22 0.41 0.35 -0.55 8.53 8.52 1j1yB1 ASN 88 HA -0.07 0.18 0.70 -0.75 4.76 4.80 1j1yB1 ASN 88 HB2 -0.05 0.10 -0.12 -0.04 2.88 2.77 1j1yB1 ASN 88 HB3 -0.07 -0.11 0.05 -0.04 2.79 2.62 1j1yB1 ASN 88 HD21 -0.03 -0.01 -0.19 -0.04 7.03 6.76 1j1yB1 ASN 88 HD22 -0.04 -0.09 -0.25 -0.04 7.74 7.33 1j1yB1 LEU 89 H -0.06 0.25 0.09 -0.55 8.37 8.10 1j1yB1 LEU 89 HA -0.05 0.15 1.04 -0.75 4.35 4.73 1j1yB1 LEU 89 HB2 -0.06 -0.01 -0.07 -0.04 1.64 1.46 1j1yB1 LEU 89 HB3 -0.03 -0.03 0.15 -0.04 1.64 1.69 1j1yB1 LEU 89 HG -0.01 0.05 -0.17 -0.04 1.64 1.46 1j1yB1 LEU 89 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 1j1yB1 LEU 89 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1j1yB1 SER 90 H -0.03 0.68 0.33 -0.55 8.46 8.89 1j1yB1 SER 90 HA -0.03 0.17 0.89 -0.75 4.49 4.77 1j1yB1 SER 90 HB2 -0.04 0.04 0.14 -0.04 3.95 4.05 1j1yB1 SER 90 HB3 -0.04 -0.16 0.21 -0.04 3.93 3.90 1j1yB1 ARG 91 H -0.04 0.08 0.19 -0.55 8.46 8.14 1j1yB1 ARG 91 HA -0.04 0.17 0.47 -0.75 4.34 4.18 1j1yB1 ARG 91 HB2 -0.03 -0.00 0.15 -0.04 1.90 1.97 1j1yB1 ARG 91 HB3 -0.05 -0.07 0.15 -0.04 1.80 1.78 1j1yB1 ARG 91 HG2 -0.05 0.06 -0.12 -0.04 1.67 1.52 1j1yB1 ARG 91 HG3 -0.03 0.04 0.07 -0.04 1.67 1.70 1j1yB1 ARG 91 HD2 -0.02 0.01 0.00 -0.04 3.22 3.18 1j1yB1 ARG 91 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 1j1yB1 ARG 92 H -0.10 -0.06 0.01 -0.55 8.46 7.76 1j1yB1 ARG 92 HA -0.28 0.39 1.01 -0.75 4.34 4.71 1j1yB1 ARG 92 HB2 -0.17 -0.07 0.07 -0.04 1.90 1.69 1j1yB1 ARG 92 HB3 -0.49 0.01 0.12 -0.04 1.80 1.40 1j1yB1 ARG 92 HG2 -0.10 -0.08 -0.15 -0.04 1.67 1.29 1j1yB1 ARG 92 HG3 -0.09 -0.03 0.00 -0.04 1.67 1.52 1j1yB1 ARG 92 HD2 -0.05 -0.04 -0.00 -0.04 3.22 3.08 1j1yB1 ARG 92 HD3 -0.24 -0.02 0.06 -0.04 3.22 2.99 1j1yB1 THR 93 H -0.10 0.03 -0.05 -0.55 8.28 7.60 1j1yB1 THR 93 HA -0.08 0.27 0.88 -0.75 4.39 4.70 1j1yB1 THR 93 HB 0.02 0.07 0.14 -0.04 4.32 4.51 1j1yB1 THR 93 HG23 -0.06 -0.02 -0.16 -0.04 1.22 0.93 1j1yB1 ALA 94 H 0.08 0.47 0.33 -0.55 8.40 8.73 1j1yB1 ALA 94 HA -0.03 0.11 0.72 -0.75 4.34 4.38 1j1yB1 ALA 94 HB3 0.10 0.04 0.03 -0.04 1.41 1.54 1j1yB1 THR 95 H -0.18 0.62 0.44 -0.55 8.28 8.62 1j1yB1 THR 95 HA 0.19 0.34 1.29 -0.75 4.39 5.45 1j1yB1 THR 95 HB -0.05 -0.09 0.11 -0.04 4.32 4.25 1j1yB1 THR 95 HG23 0.01 0.01 -0.10 -0.04 1.22 1.11 1j1yB1 TYR 96 H 0.33 0.70 0.47 -0.55 8.29 9.24 1j1yB1 TYR 96 HA 0.10 0.15 1.20 -0.75 4.56 5.26 1j1yB1 TYR 96 HB2 0.46 -0.07 0.00 -0.04 3.06 3.41 1j1yB1 TYR 96 HB3 0.19 0.07 -0.03 -0.04 2.98 3.17 1j1yB1 TYR 96 HD2 0.22 0.03 -0.35 -0.04 7.15 7.01 1j1yB1 TYR 96 HE2 0.03 0.05 -0.21 -0.04 6.85 6.68 1j1yB1 ARG 97 H 0.16 0.68 0.42 -0.55 8.46 9.17 1j1yB1 ARG 97 HA 0.12 0.24 1.08 -0.75 4.34 5.02 1j1yB1 ARG 97 HB2 0.05 -0.02 0.08 -0.04 1.90 1.97 1j1yB1 ARG 97 HB3 0.07 0.03 0.18 -0.04 1.80 2.03 1j1yB1 ARG 97 HG2 0.07 -0.04 -0.26 -0.04 1.67 1.40 1j1yB1 ARG 97 HG3 0.07 0.04 0.01 -0.04 1.67 1.74 1j1yB1 ARG 97 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 1j1yB1 ARG 97 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1j1yB1 VAL 98 H 0.18 0.75 0.35 -0.55 8.24 8.97 1j1yB1 VAL 98 HA 0.05 0.43 1.09 -0.75 4.13 4.95 1j1yB1 VAL 98 HB -0.09 -0.11 0.07 -0.04 2.12 1.95 1j1yB1 VAL 98 HG13 -0.15 -0.00 -0.33 -0.04 0.97 0.44 1j1yB1 VAL 98 HG23 -0.05 0.02 -0.30 -0.04 0.95 0.58 1j1yB1 GLU 99 H 0.03 0.62 0.30 -0.55 8.60 9.01 1j1yB1 GLU 99 HA 0.05 0.14 0.97 -0.75 4.29 4.70 1j1yB1 GLU 99 HB2 0.03 0.01 0.22 -0.04 2.09 2.32 1j1yB1 GLU 99 HB3 0.05 0.01 0.01 -0.04 1.99 2.02 1j1yB1 GLU 99 HG2 0.07 0.01 0.03 -0.04 2.34 2.41 1j1yB1 GLU 99 HG3 0.05 -0.02 -0.07 -0.04 2.34 2.27 1j1yB1 VAL 100 H 0.02 0.64 0.39 -0.55 8.24 8.74 1j1yB1 VAL 100 HA -0.02 0.27 0.95 -0.75 4.13 4.58 1j1yB1 VAL 100 HB -0.02 -0.09 0.22 -0.04 2.12 2.19 1j1yB1 VAL 100 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.75 1j1yB1 VAL 100 HG23 -0.08 0.01 -0.16 -0.04 0.95 0.69 1j1yB1 VAL 101 H 0.01 0.83 0.44 -0.55 8.24 8.98 1j1yB1 VAL 101 HA 0.05 0.27 1.20 -0.75 4.13 4.90 1j1yB1 VAL 101 HB 0.02 -0.00 0.06 -0.04 2.12 2.16 1j1yB1 VAL 101 HG13 0.03 -0.00 -0.28 -0.04 0.97 0.67 1j1yB1 VAL 101 HG23 0.03 0.01 -0.32 -0.04 0.95 0.63 1j1yB1 SER 102 H 0.05 0.73 0.34 -0.55 8.46 9.03 1j1yB1 SER 102 HA 0.04 0.20 0.87 -0.75 4.49 4.85 1j1yB1 SER 102 HB2 0.06 -0.01 -0.10 -0.04 3.95 3.85 1j1yB1 SER 102 HB3 0.06 0.00 0.06 -0.04 3.93 4.01 1j1yB1 GLU 103 H 0.03 0.21 0.19 -0.55 8.60 8.49 1j1yB1 GLU 103 HA 0.02 0.04 0.36 -0.75 4.29 3.96 1j1yB1 GLU 103 HB2 0.03 0.12 -0.16 -0.04 2.09 2.03 1j1yB1 GLU 103 HB3 0.02 0.03 0.25 -0.04 1.99 2.25 1j1yB1 GLU 103 HG2 0.02 0.01 0.10 -0.04 2.34 2.43 1j1yB1 GLU 103 HG3 0.03 -0.05 0.01 -0.04 2.34 2.30 1j1yB1 GLY 104 H 0.02 0.03 -0.28 -0.55 8.43 7.65 1j1yB1 GLY 104 HA2 0.02 -0.01 0.21 -0.51 4.01 3.72 1j1yB1 GLY 104 HA3 0.01 0.09 0.36 -0.51 4.01 3.97 1j1yB1 LYS 105 H 0.03 0.40 -0.36 -0.55 8.42 7.94 1j1yB1 LYS 105 HA 0.03 0.17 0.93 -0.75 4.32 4.69 1j1yB1 LYS 105 HB2 0.04 0.07 -0.01 -0.04 1.87 1.94 1j1yB1 LYS 105 HB3 0.04 0.01 -0.00 -0.04 1.79 1.80 1j1yB1 LYS 105 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 1j1yB1 LYS 105 HG3 0.02 0.12 -0.32 -0.04 1.46 1.24 1j1yB1 LYS 105 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 1j1yB1 LYS 105 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1j1yB1 LYS 105 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1j1yB1 LYS 105 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1j1yB1 LEU 106 H 0.04 0.17 0.13 -0.55 8.37 8.16 1j1yB1 LEU 106 HA 0.10 0.15 0.66 -0.75 4.35 4.50 1j1yB1 LEU 106 HB2 0.06 -0.00 0.10 -0.04 1.64 1.76 1j1yB1 LEU 106 HB3 0.06 0.00 0.17 -0.04 1.64 1.83 1j1yB1 LEU 106 HG 0.38 -0.03 -0.16 -0.04 1.64 1.79 1j1yB1 LEU 106 HD13 0.10 0.04 0.06 -0.04 0.93 1.09 1j1yB1 LEU 106 HD23 0.11 -0.00 -0.04 -0.04 0.89 0.91 1j1yB1 VAL 107 H 0.12 0.68 0.51 -0.55 8.24 8.99 1j1yB1 VAL 107 HA 0.23 0.18 0.91 -0.75 4.13 4.69 1j1yB1 VAL 107 HB 0.11 0.02 0.12 -0.04 2.12 2.33 1j1yB1 VAL 107 HG13 0.09 0.03 -0.10 -0.04 0.97 0.94 1j1yB1 VAL 107 HG23 0.07 0.02 -0.16 -0.04 0.95 0.83 1j1yB1 ALA 108 H 0.09 0.37 0.30 -0.55 8.40 8.62 1j1yB1 ALA 108 HA -0.75 0.21 0.66 -0.75 4.34 3.71 1j1yB1 ALA 108 HB3 -0.18 0.00 0.00 -0.04 1.41 1.19 1j1yB1 LEU 109 H -0.51 0.63 0.36 -0.55 8.37 8.31 1j1yB1 LEU 109 HA 0.03 0.21 1.10 -0.75 4.35 4.93 1j1yB1 LEU 109 HB2 0.29 0.01 -0.03 -0.04 1.64 1.87 1j1yB1 LEU 109 HB3 0.06 -0.04 0.13 -0.04 1.64 1.74 1j1yB1 LEU 109 HG 0.03 0.02 -0.32 -0.04 1.64 1.32 1j1yB1 LEU 109 HD13 0.08 0.02 0.01 -0.04 0.93 1.00 1j1yB1 LEU 109 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.88 1j1yB1 PHE 110 H 0.10 0.68 0.38 -0.55 8.34 8.95 1j1yB1 PHE 110 HA -0.17 0.36 1.13 -0.75 4.62 5.19 1j1yB1 PHE 110 HB2 -0.23 -0.06 -0.02 -0.04 3.15 2.80 1j1yB1 PHE 110 HB3 -0.16 0.03 0.17 -0.04 3.06 3.07 1j1yB1 PHE 110 HD2 -0.34 -0.05 -0.30 -0.04 7.28 6.54 1j1yB1 PHE 110 HE2 -1.13 -0.01 -0.19 -0.04 7.38 6.01 1j1yB1 PHE 110 HZ -0.85 -0.01 -0.15 -0.04 7.32 6.27 1j1yB1 THR 111 H -0.65 0.63 0.41 -0.55 8.28 8.12 1j1yB1 THR 111 HA -0.07 0.31 1.12 -0.75 4.39 5.00 1j1yB1 THR 111 HB -0.20 -0.08 0.15 -0.04 4.32 4.16 1j1yB1 THR 111 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 1j1yB1 GLY 112 H -0.07 0.65 0.39 -0.55 8.43 8.86 1j1yB1 GLY 112 HA2 -0.36 0.29 1.16 -0.51 4.01 4.59 1j1yB1 GLY 112 HA3 -0.81 -0.03 0.33 -0.51 4.01 2.99 1j1yB1 THR 113 H 0.05 0.59 0.42 -0.55 8.28 8.79 1j1yB1 THR 113 HA 0.27 0.34 1.29 -0.75 4.39 5.54 1j1yB1 THR 113 HB 0.08 -0.09 0.20 -0.04 4.32 4.47 1j1yB1 THR 113 HG23 0.10 0.02 -0.07 -0.04 1.22 1.23 1j1yB1 VAL 114 H 0.27 0.63 0.38 -0.55 8.24 8.96 1j1yB1 VAL 114 HA 0.23 0.09 1.06 -0.75 4.13 4.77 1j1yB1 VAL 114 HB 0.08 0.04 -0.25 -0.04 2.12 1.95 1j1yB1 VAL 114 HG13 -0.04 -0.02 -0.35 -0.04 0.97 0.52 1j1yB1 VAL 114 HG23 0.14 0.03 -0.22 -0.04 0.95 0.85 1j1yB1 PHE 115 H 0.24 0.79 0.33 -0.55 8.34 9.15 1j1yB1 PHE 115 HA 0.04 0.22 0.95 -0.75 4.62 5.07 1j1yB1 PHE 115 HB2 0.04 -0.05 0.05 -0.04 3.15 3.14 1j1yB1 PHE 115 HB3 0.03 -0.04 0.16 -0.04 3.06 3.17 1j1yB1 PHE 115 HD2 0.02 -0.09 -0.32 -0.04 7.28 6.84 1j1yB1 PHE 115 HE2 0.01 -0.05 -0.06 -0.04 7.38 7.24 1j1yB1 PHE 115 HZ 0.01 -0.05 0.00 -0.04 7.32 7.24 1j1yB1 ARG 116 H -0.39 0.76 0.14 -0.55 8.46 8.42 1j1yB1 ARG 116 HA 0.03 0.11 0.77 -0.75 4.34 4.49 1j1yB1 ARG 116 HB2 -0.16 0.03 0.07 -0.04 1.90 1.79 1j1yB1 ARG 116 HB3 -0.04 0.14 -0.07 -0.04 1.80 1.79 1j1yB1 ARG 116 HG2 -0.00 -0.02 -0.32 -0.04 1.67 1.29 1j1yB1 ARG 116 HG3 -0.08 -0.16 -0.56 -0.04 1.67 0.83 1j1yB1 ARG 116 HD2 -0.01 -0.08 -0.32 -0.04 3.22 2.77 1j1yB1 ARG 116 HD3 -0.06 0.12 -0.35 -0.04 3.22 2.89 1j1yB1 LEU 117 H 0.10 0.42 0.08 -0.55 8.37 8.42 1j1yB1 LEU 117 HA 0.27 0.08 0.24 -0.75 4.35 4.19 1j1yB1 LEU 117 HB2 0.06 0.04 0.02 -0.04 1.64 1.72 1j1yB1 LEU 117 HB3 0.08 -0.03 0.03 -0.04 1.64 1.68 1j1yB1 LEU 117 HG 0.13 0.03 -0.16 -0.04 1.64 1.60 1j1yB1 LEU 117 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 1j1yB1 LEU 117 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.86