============================================================================= 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 4 1.000 32.322 19.679 1.406 -99.200 -91.000 HIS 14 0.900 30.894 12.992 22.805 -99.200 -91.000 HIS 30 0.900 23.585 22.760 3.512 -99.200 -91.000 HIS 34 0.900 13.618 14.892 -6.760 -99.200 -91.000 HIS 38 0.900 22.852 16.400 -3.755 -99.200 -91.000 PHE 41 1.000 23.720 19.073 4.780 -99.200 -91.000 TYR 43 0.840 29.718 9.975 1.610 -99.200 -91.000 PHE 50 1.000 34.939 7.049 7.752 -99.200 -91.000 TYR 69 0.840 21.543 8.556 0.668 -99.200 -91.000 PHE 70 1.000 18.222 3.444 6.606 -99.200 -91.000 TYR 95 0.840 36.000 4.578 13.180 -99.200 -91.000 PHE 109 1.000 30.078 7.170 6.145 -99.200 -91.000 PHE 114 1.000 46.708 1.703 4.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1yA1 ARG 2 HA -0.00 -0.05 0.16 -0.75 4.34 3.68 1j1yA1 ARG 2 HB2 0.00 -0.00 -0.06 -0.04 1.90 1.80 1j1yA1 ARG 2 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.71 1j1yA1 ARG 2 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 1j1yA1 ARG 2 HG3 -0.00 0.01 0.03 -0.04 1.67 1.66 1j1yA1 ARG 2 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.21 1j1yA1 ARG 2 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1j1yA1 ASP 3 H 0.00 0.08 0.06 -0.55 8.40 8.00 1j1yA1 ASP 3 HA 0.02 0.19 0.54 -0.75 4.63 4.64 1j1yA1 ASP 3 HB2 0.01 0.10 0.09 -0.04 2.71 2.87 1j1yA1 ASP 3 HB3 0.02 -0.06 0.15 -0.04 2.70 2.76 1j1yA1 PRO 4 HA 0.05 0.12 0.40 -0.51 4.44 4.49 1j1yA1 PRO 4 HB2 0.08 -0.05 0.12 -0.04 2.28 2.39 1j1yA1 PRO 4 HB3 0.06 0.06 0.08 -0.04 2.02 2.17 1j1yA1 PRO 4 HG2 0.03 0.04 0.11 -0.04 2.03 2.17 1j1yA1 PRO 4 HG3 0.03 0.13 0.12 -0.04 2.03 2.27 1j1yA1 PRO 4 HD2 0.05 0.02 0.23 -0.04 3.68 3.94 1j1yA1 PRO 4 HD3 0.03 0.35 0.35 -0.04 3.65 4.33 1j1yA1 PHE 5 H 0.21 0.15 -0.09 -0.55 8.34 8.05 1j1yA1 PHE 5 HA 0.03 0.10 0.41 -0.75 4.62 4.40 1j1yA1 PHE 5 HB2 0.02 0.02 0.07 -0.04 3.15 3.22 1j1yA1 PHE 5 HB3 0.01 -0.01 -0.00 -0.04 3.06 3.02 1j1yA1 PHE 5 HD2 0.03 0.01 -0.04 -0.04 7.28 7.23 1j1yA1 PHE 5 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 1j1yA1 PHE 5 HZ 0.04 -0.01 -0.05 -0.04 7.32 7.26 1j1yA1 MET 6 H 0.08 0.06 -0.31 -0.55 8.47 7.75 1j1yA1 MET 6 HA -0.13 0.04 0.34 -0.75 4.52 4.02 1j1yA1 MET 6 HB2 0.00 0.09 0.11 -0.04 2.15 2.31 1j1yA1 MET 6 HB3 -0.03 0.11 -0.08 -0.04 2.03 1.99 1j1yA1 MET 6 HG2 -0.05 0.01 -0.03 -0.04 2.63 2.52 1j1yA1 MET 6 HG3 0.02 -0.07 -0.00 -0.04 2.56 2.47 1j1yA1 MET 6 HE3 -0.04 0.02 -0.21 -0.04 2.10 1.83 1j1yA1 GLU 7 H 0.01 0.61 -0.14 -0.55 8.60 8.53 1j1yA1 GLU 7 HA 0.00 0.08 0.41 -0.75 4.29 4.03 1j1yA1 GLU 7 HB2 0.03 0.10 0.12 -0.04 2.09 2.30 1j1yA1 GLU 7 HB3 0.02 -0.03 -0.06 -0.04 1.99 1.88 1j1yA1 GLU 7 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1j1yA1 GLU 7 HG3 0.01 0.08 -0.21 -0.04 2.34 2.18 1j1yA1 ALA 8 H 0.01 0.56 -0.10 -0.55 8.40 8.32 1j1yA1 ALA 8 HA 0.02 0.02 0.40 -0.75 4.34 4.03 1j1yA1 ALA 8 HB3 0.05 0.00 0.10 -0.04 1.41 1.52 1j1yA1 LEU 9 H -0.11 0.34 -0.45 -0.55 8.37 7.61 1j1yA1 LEU 9 HA 0.17 0.09 0.69 -0.75 4.35 4.54 1j1yA1 LEU 9 HB2 -0.20 0.06 0.07 -0.04 1.64 1.54 1j1yA1 LEU 9 HB3 0.01 -0.08 0.09 -0.04 1.64 1.62 1j1yA1 LEU 9 HG -0.74 0.12 -0.03 -0.04 1.64 0.96 1j1yA1 LEU 9 HD13 -0.60 -0.03 -0.07 -0.04 0.93 0.19 1j1yA1 LEU 9 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 1j1yA1 GLY 10 H 0.02 0.46 -0.34 -0.55 8.43 8.02 1j1yA1 GLY 10 HA2 0.03 0.06 0.32 -0.51 4.01 3.91 1j1yA1 GLY 10 HA3 0.08 -0.02 0.48 -0.51 4.01 4.04 1j1yA1 LEU 11 H -0.01 0.48 -0.04 -0.55 8.37 8.26 1j1yA1 LEU 11 HA 0.01 0.27 0.75 -0.75 4.35 4.63 1j1yA1 LEU 11 HB2 -0.06 -0.10 0.01 -0.04 1.64 1.45 1j1yA1 LEU 11 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.47 1j1yA1 LEU 11 HG -0.07 0.02 -0.14 -0.04 1.64 1.42 1j1yA1 LEU 11 HD13 -0.21 -0.04 -0.14 -0.04 0.93 0.50 1j1yA1 LEU 11 HD23 -0.04 0.00 -0.23 -0.04 0.89 0.58 1j1yA1 LYS 12 H -0.00 0.66 0.42 -0.55 8.42 8.95 1j1yA1 LYS 12 HA -0.01 0.16 0.93 -0.75 4.32 4.65 1j1yA1 LYS 12 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 1j1yA1 LYS 12 HB3 0.00 0.04 -0.04 -0.04 1.79 1.75 1j1yA1 LYS 12 HG2 0.01 0.11 -0.30 -0.04 1.46 1.24 1j1yA1 LYS 12 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.33 1j1yA1 LYS 12 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1j1yA1 LYS 12 HD3 0.00 0.13 -0.08 -0.04 1.68 1.69 1j1yA1 LYS 12 HE2 0.01 0.04 -0.12 -0.04 2.99 2.87 1j1yA1 LYS 12 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.87 1j1yA1 VAL 13 H -0.01 0.19 0.14 -0.55 8.24 8.01 1j1yA1 VAL 13 HA -0.02 0.11 0.81 -0.75 4.13 4.28 1j1yA1 VAL 13 HB -0.02 0.02 0.16 -0.04 2.12 2.23 1j1yA1 VAL 13 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.76 1j1yA1 VAL 13 HG23 -0.03 -0.00 -0.01 -0.04 0.95 0.87 1j1yA1 LEU 14 H 0.01 0.58 0.43 -0.55 8.37 8.85 1j1yA1 LEU 14 HA 0.02 0.14 0.71 -0.75 4.35 4.47 1j1yA1 LEU 14 HB2 0.04 0.00 0.02 -0.04 1.64 1.66 1j1yA1 LEU 14 HB3 0.04 -0.02 -0.00 -0.04 1.64 1.61 1j1yA1 LEU 14 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 1j1yA1 LEU 14 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1j1yA1 LEU 14 HD23 0.02 0.01 -0.11 -0.04 0.89 0.76 1j1yA1 HIS 15 H 0.07 0.36 0.29 -0.55 8.41 8.58 1j1yA1 HIS 15 HA -0.01 0.17 0.66 -0.75 4.63 4.71 1j1yA1 HIS 15 HB2 -0.00 0.10 -0.17 -0.04 3.26 3.15 1j1yA1 HIS 15 HB3 -0.01 -0.11 0.01 -0.04 3.20 3.05 1j1yA1 HIS 15 HD2 0.00 -0.09 -0.36 -0.04 6.97 6.48 1j1yA1 HIS 15 HE1 0.00 0.02 -0.09 -0.04 7.75 7.63 1j1yA1 LEU 16 H -0.57 0.29 0.08 -0.55 8.37 7.62 1j1yA1 LEU 16 HA -0.20 0.21 0.79 -0.75 4.35 4.39 1j1yA1 LEU 16 HB2 -0.10 -0.02 -0.17 -0.04 1.64 1.30 1j1yA1 LEU 16 HB3 -0.13 -0.02 0.05 -0.04 1.64 1.49 1j1yA1 LEU 16 HG -0.10 0.02 -0.18 -0.04 1.64 1.34 1j1yA1 LEU 16 HD13 -0.08 0.09 0.00 -0.04 0.93 0.89 1j1yA1 LEU 16 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.71 1j1yA1 ALA 17 H -0.14 0.70 0.26 -0.55 8.40 8.68 1j1yA1 ALA 17 HA -0.09 0.14 0.67 -0.75 4.34 4.30 1j1yA1 ALA 17 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.32 1j1yA1 PRO 18 HA 0.01 0.05 0.49 -0.51 4.44 4.48 1j1yA1 PRO 18 HB2 0.02 -0.01 0.13 -0.04 2.28 2.39 1j1yA1 PRO 18 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 1j1yA1 PRO 18 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1j1yA1 PRO 18 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1j1yA1 PRO 18 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1j1yA1 PRO 18 HD3 -0.02 0.12 0.22 -0.04 3.65 3.94 1j1yA1 GLY 19 H 0.05 0.19 0.22 -0.55 8.43 8.34 1j1yA1 GLY 19 HA2 0.21 0.05 0.32 -0.51 4.01 4.09 1j1yA1 GLY 19 HA3 0.11 0.03 0.44 -0.51 4.01 4.08 1j1yA1 GLU 20 H 0.05 0.60 -0.27 -0.55 8.60 8.43 1j1yA1 GLU 20 HA 0.11 0.16 0.75 -0.75 4.29 4.56 1j1yA1 GLU 20 HB2 0.12 0.07 0.13 -0.04 2.09 2.37 1j1yA1 GLU 20 HB3 0.10 -0.03 -0.13 -0.04 1.99 1.90 1j1yA1 GLU 20 HG2 0.10 0.09 -0.27 -0.04 2.34 2.21 1j1yA1 GLU 20 HG3 0.22 -0.11 -0.27 -0.04 2.34 2.14 1j1yA1 ALA 21 H 0.07 0.51 0.32 -0.55 8.40 8.76 1j1yA1 ALA 21 HA 0.04 0.17 0.59 -0.75 4.34 4.39 1j1yA1 ALA 21 HB3 -0.04 0.04 -0.02 -0.04 1.41 1.35 1j1yA1 VAL 22 H 0.07 0.65 0.38 -0.55 8.24 8.79 1j1yA1 VAL 22 HA 0.02 0.37 1.23 -0.75 4.13 4.99 1j1yA1 VAL 22 HB 0.09 -0.11 0.16 -0.04 2.12 2.22 1j1yA1 VAL 22 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 1j1yA1 VAL 22 HG23 0.05 -0.00 -0.13 -0.04 0.95 0.82 1j1yA1 VAL 23 H -0.03 0.59 0.42 -0.55 8.24 8.67 1j1yA1 VAL 23 HA -0.02 0.23 1.16 -0.75 4.13 4.75 1j1yA1 VAL 23 HB -0.08 -0.01 0.14 -0.04 2.12 2.13 1j1yA1 VAL 23 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.74 1j1yA1 VAL 23 HG23 -0.06 -0.03 -0.23 -0.04 0.95 0.59 1j1yA1 ALA 24 H -0.01 0.71 0.45 -0.55 8.40 9.00 1j1yA1 ALA 24 HA -0.00 0.27 1.26 -0.75 4.34 5.10 1j1yA1 ALA 24 HB3 0.01 -0.01 0.05 -0.04 1.41 1.43 1j1yA1 GLY 25 H 0.04 0.68 0.45 -0.55 8.43 9.06 1j1yA1 GLY 25 HA2 0.08 0.22 0.59 -0.51 4.01 4.39 1j1yA1 GLY 25 HA3 0.13 0.02 0.29 -0.51 4.01 3.94 1j1yA1 GLU 26 H 0.18 0.34 0.20 -0.55 8.60 8.77 1j1yA1 GLU 26 HA 0.10 0.30 1.00 -0.75 4.29 4.93 1j1yA1 GLU 26 HB2 0.05 -0.02 -0.10 -0.04 2.09 1.99 1j1yA1 GLU 26 HB3 0.05 -0.04 -0.07 -0.04 1.99 1.88 1j1yA1 GLU 26 HG2 0.02 -0.05 -0.27 -0.04 2.34 2.00 1j1yA1 GLU 26 HG3 0.04 0.03 -0.24 -0.04 2.34 2.13 1j1yA1 VAL 27 H 0.07 0.67 0.10 -0.55 8.24 8.53 1j1yA1 VAL 27 HA -0.22 0.06 0.55 -0.75 4.13 3.76 1j1yA1 VAL 27 HB 0.02 -0.10 0.21 -0.04 2.12 2.20 1j1yA1 VAL 27 HG13 -0.05 0.00 -0.26 -0.04 0.97 0.63 1j1yA1 VAL 27 HG23 0.15 0.04 -0.08 -0.04 0.95 1.02 1j1yA1 ARG 28 H -0.09 0.22 0.19 -0.55 8.46 8.23 1j1yA1 ARG 28 HA -0.15 0.18 0.69 -0.75 4.34 4.30 1j1yA1 ARG 28 HB2 -0.97 -0.00 0.04 -0.04 1.90 0.92 1j1yA1 ARG 28 HB3 -0.30 -0.09 0.14 -0.04 1.80 1.51 1j1yA1 ARG 28 HG2 -0.10 -0.01 -0.09 -0.04 1.67 1.43 1j1yA1 ARG 28 HG3 -0.08 0.25 -0.03 -0.04 1.67 1.77 1j1yA1 ARG 28 HD2 -0.11 -0.04 -0.00 -0.04 3.22 3.02 1j1yA1 ARG 28 HD3 -0.01 0.08 -0.02 -0.04 3.22 3.23 1j1yA1 ALA 29 H -0.16 0.21 0.15 -0.55 8.40 8.05 1j1yA1 ALA 29 HA -0.09 0.10 0.41 -0.75 4.34 4.00 1j1yA1 ALA 29 HB3 -0.08 0.03 0.10 -0.04 1.41 1.43 1j1yA1 ASP 30 H -0.30 0.08 -0.25 -0.55 8.40 7.39 1j1yA1 ASP 30 HA -0.08 0.19 0.63 -0.75 4.63 4.62 1j1yA1 ASP 30 HB2 -0.06 0.04 0.17 -0.04 2.71 2.82 1j1yA1 ASP 30 HB3 -0.10 -0.00 0.06 -0.04 2.70 2.61 1j1yA1 HIS 31 H -0.18 0.42 -0.61 -0.55 8.41 7.50 1j1yA1 HIS 31 HA -0.13 0.19 0.85 -0.75 4.63 4.78 1j1yA1 HIS 31 HB2 -0.47 0.11 0.05 -0.04 3.26 2.91 1j1yA1 HIS 31 HB3 -0.84 -0.10 0.16 -0.04 3.20 2.37 1j1yA1 HIS 31 HD2 -0.13 0.20 -0.26 -0.04 6.97 6.74 1j1yA1 HIS 31 HE1 -0.09 0.30 0.12 -0.04 7.75 8.03 1j1yA1 LEU 32 H -0.01 0.25 -0.11 -0.55 8.37 7.95 1j1yA1 LEU 32 HA 0.06 0.13 0.62 -0.75 4.35 4.41 1j1yA1 LEU 32 HB2 0.00 0.09 0.04 -0.04 1.64 1.73 1j1yA1 LEU 32 HB3 0.02 -0.05 -0.05 -0.04 1.64 1.51 1j1yA1 LEU 32 HG -0.05 0.04 -0.03 -0.04 1.64 1.56 1j1yA1 LEU 32 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1j1yA1 LEU 32 HD23 0.00 -0.01 -0.43 -0.04 0.89 0.41 1j1yA1 ASN 33 H 0.06 0.45 0.20 -0.55 8.53 8.69 1j1yA1 ASN 33 HA 0.13 0.22 0.77 -0.75 4.76 5.12 1j1yA1 ASN 33 HB2 -0.10 -0.10 0.21 -0.04 2.88 2.86 1j1yA1 ASN 33 HB3 -0.07 -0.02 0.07 -0.04 2.79 2.73 1j1yA1 ASN 33 HD21 0.06 -0.02 -0.17 -0.04 7.03 6.87 1j1yA1 ASN 33 HD22 -0.04 -0.04 -0.14 -0.04 7.74 7.48 1j1yA1 LEU 34 H -0.14 0.15 0.16 -0.55 8.37 8.00 1j1yA1 LEU 34 HA -0.07 0.16 0.41 -0.75 4.35 4.09 1j1yA1 LEU 34 HB2 -0.40 -0.05 0.12 -0.04 1.64 1.27 1j1yA1 LEU 34 HB3 -0.17 0.07 0.05 -0.04 1.64 1.55 1j1yA1 LEU 34 HG -0.08 -0.05 0.10 -0.04 1.64 1.56 1j1yA1 LEU 34 HD13 -0.09 0.01 0.03 -0.04 0.93 0.84 1j1yA1 LEU 34 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 1j1yA1 HIS 35 H -0.27 -0.02 -0.22 -0.55 8.41 7.36 1j1yA1 HIS 35 HA -0.01 0.17 0.44 -0.75 4.63 4.48 1j1yA1 HIS 35 HB2 -0.02 -0.10 -0.01 -0.04 3.26 3.08 1j1yA1 HIS 35 HB3 -0.01 0.08 0.06 -0.04 3.20 3.29 1j1yA1 HIS 35 HD2 -0.06 -0.02 0.01 -0.04 6.97 6.86 1j1yA1 HIS 35 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.71 1j1yA1 GLY 36 H 0.03 0.29 -0.44 -0.55 8.43 7.76 1j1yA1 GLY 36 HA2 0.02 0.07 0.26 -0.51 4.01 3.86 1j1yA1 GLY 36 HA3 0.03 0.18 0.68 -0.51 4.01 4.39 1j1yA1 THR 37 H 0.08 -0.08 -0.14 -0.55 8.28 7.58 1j1yA1 THR 37 HA 0.04 0.26 0.93 -0.75 4.39 4.88 1j1yA1 THR 37 HB 0.04 -0.00 0.12 -0.04 4.32 4.44 1j1yA1 THR 37 HG23 0.04 0.02 -0.23 -0.04 1.22 1.01 1j1yA1 ALA 38 H 0.07 0.68 0.25 -0.55 8.40 8.86 1j1yA1 ALA 38 HA 0.09 0.11 0.36 -0.75 4.34 4.14 1j1yA1 ALA 38 HB3 0.18 -0.01 0.03 -0.04 1.41 1.56 1j1yA1 HIS 39 H 0.22 0.74 0.38 -0.55 8.41 9.20 1j1yA1 HIS 39 HA 0.04 0.01 0.46 -0.75 4.63 4.39 1j1yA1 HIS 39 HB2 0.06 0.21 -0.18 -0.04 3.26 3.31 1j1yA1 HIS 39 HB3 0.14 -0.09 0.08 -0.04 3.20 3.29 1j1yA1 HIS 39 HD2 0.02 0.09 -0.01 -0.04 6.97 7.02 1j1yA1 HIS 39 HE1 0.03 0.08 0.02 -0.04 7.75 7.83 1j1yA1 GLY 40 H -0.33 0.18 0.19 -0.55 8.43 7.92 1j1yA1 GLY 40 HA2 0.03 0.11 0.35 -0.51 4.01 4.00 1j1yA1 GLY 40 HA3 -0.17 0.10 0.32 -0.51 4.01 3.76 1j1yA1 GLY 41 H 0.99 0.09 -0.28 -0.55 8.43 8.69 1j1yA1 GLY 41 HA2 0.24 0.10 0.39 -0.51 4.01 4.23 1j1yA1 GLY 41 HA3 0.23 0.10 0.22 -0.51 4.01 4.04 1j1yA1 PHE 42 H 0.39 0.27 -0.31 -0.55 8.34 8.13 1j1yA1 PHE 42 HA -0.03 0.11 0.48 -0.75 4.62 4.42 1j1yA1 PHE 42 HB2 -0.04 0.03 0.12 -0.04 3.15 3.22 1j1yA1 PHE 42 HB3 0.06 0.13 0.13 -0.04 3.06 3.34 1j1yA1 PHE 42 HD2 -0.28 -0.00 -0.08 -0.04 7.28 6.87 1j1yA1 PHE 42 HE2 -0.30 0.08 -0.14 -0.04 7.38 6.98 1j1yA1 PHE 42 HZ -0.09 0.03 -0.20 -0.04 7.32 7.02 1j1yA1 LEU 43 H 0.24 0.42 -0.15 -0.55 8.37 8.33 1j1yA1 LEU 43 HA -0.19 0.05 0.30 -0.75 4.35 3.76 1j1yA1 LEU 43 HB2 0.31 0.08 0.01 -0.04 1.64 2.01 1j1yA1 LEU 43 HB3 0.11 -0.02 -0.09 -0.04 1.64 1.60 1j1yA1 LEU 43 HG 0.26 0.07 -0.13 -0.04 1.64 1.80 1j1yA1 LEU 43 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.99 1j1yA1 LEU 43 HD23 0.13 -0.01 -0.14 -0.04 0.89 0.84 1j1yA1 TYR 44 H 0.28 0.46 -0.34 -0.55 8.29 8.13 1j1yA1 TYR 44 HA 0.05 0.02 0.38 -0.75 4.56 4.25 1j1yA1 TYR 44 HB2 0.17 0.04 0.03 -0.04 3.06 3.27 1j1yA1 TYR 44 HB3 0.14 0.06 0.08 -0.04 2.98 3.22 1j1yA1 TYR 44 HD2 0.11 0.03 -0.25 -0.04 7.15 7.00 1j1yA1 TYR 44 HE2 0.06 0.01 -0.17 -0.04 6.85 6.71 1j1yA1 ALA 45 H 0.13 0.52 -0.27 -0.55 8.40 8.23 1j1yA1 ALA 45 HA 0.17 -0.02 0.31 -0.75 4.34 4.04 1j1yA1 ALA 45 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 1j1yA1 LEU 46 H -0.35 0.51 -0.37 -0.55 8.37 7.61 1j1yA1 LEU 46 HA -0.27 0.03 0.31 -0.75 4.35 3.67 1j1yA1 LEU 46 HB2 -0.64 0.05 -0.05 -0.04 1.64 0.95 1j1yA1 LEU 46 HB3 -0.34 0.13 0.04 -0.04 1.64 1.43 1j1yA1 LEU 46 HG -0.18 -0.05 -0.37 -0.04 1.64 1.01 1j1yA1 LEU 46 HD13 -0.15 0.01 -0.26 -0.04 0.93 0.49 1j1yA1 LEU 46 HD23 -0.14 -0.01 -0.31 -0.04 0.89 0.38 1j1yA1 ALA 47 H -0.29 0.53 -0.18 -0.55 8.40 7.91 1j1yA1 ALA 47 HA -0.34 -0.01 0.32 -0.75 4.34 3.55 1j1yA1 ALA 47 HB3 -0.51 0.02 0.00 -0.04 1.41 0.88 1j1yA1 ASP 48 H -0.54 0.86 -0.15 -0.55 8.40 8.02 1j1yA1 ASP 48 HA -0.53 -0.02 0.29 -0.75 4.63 3.61 1j1yA1 ASP 48 HB2 -0.52 0.05 -0.01 -0.04 2.71 2.19 1j1yA1 ASP 48 HB3 -0.07 0.09 0.02 -0.04 2.70 2.70 1j1yA1 SER 49 H -0.18 0.52 -0.39 -0.55 8.46 7.86 1j1yA1 SER 49 HA -0.05 -0.01 0.40 -0.75 4.49 4.08 1j1yA1 SER 49 HB2 -0.12 0.17 0.10 -0.04 3.95 4.05 1j1yA1 SER 49 HB3 -0.07 -0.08 -0.03 -0.04 3.93 3.71 1j1yA1 ALA 50 H -0.17 0.45 -0.20 -0.55 8.40 7.93 1j1yA1 ALA 50 HA -0.09 0.02 0.33 -0.75 4.34 3.86 1j1yA1 ALA 50 HB3 -0.10 0.03 -0.00 -0.04 1.41 1.30 1j1yA1 PHE 51 H -0.13 0.52 -0.29 -0.55 8.34 7.89 1j1yA1 PHE 51 HA -0.22 -0.00 0.27 -0.75 4.62 3.91 1j1yA1 PHE 51 HB2 -0.41 -0.01 -0.07 -0.04 3.15 2.61 1j1yA1 PHE 51 HB3 -0.39 0.12 0.11 -0.04 3.06 2.86 1j1yA1 PHE 51 HD2 0.04 0.02 -0.09 -0.04 7.28 7.21 1j1yA1 PHE 51 HE2 0.24 0.03 -0.23 -0.04 7.38 7.38 1j1yA1 PHE 51 HZ 0.15 0.01 -0.46 -0.04 7.32 6.98 1j1yA1 ALA 52 H -0.11 0.61 -0.21 -0.55 8.40 8.14 1j1yA1 ALA 52 HA -0.49 -0.00 0.30 -0.75 4.34 3.40 1j1yA1 ALA 52 HB3 -0.11 0.02 0.06 -0.04 1.41 1.34 1j1yA1 LEU 53 H -0.15 0.49 -0.23 -0.55 8.37 7.94 1j1yA1 LEU 53 HA -0.12 0.02 0.35 -0.75 4.35 3.85 1j1yA1 LEU 53 HB2 -0.09 0.06 0.11 -0.04 1.64 1.68 1j1yA1 LEU 53 HB3 -0.08 -0.01 -0.03 -0.04 1.64 1.47 1j1yA1 LEU 53 HG -0.08 0.06 0.04 -0.04 1.64 1.62 1j1yA1 LEU 53 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.72 1j1yA1 LEU 53 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 1j1yA1 ALA 54 H -0.19 0.62 -0.22 -0.55 8.40 8.06 1j1yA1 ALA 54 HA -0.10 0.09 0.20 -0.75 4.34 3.78 1j1yA1 ALA 54 HB3 -0.15 0.01 -0.24 -0.04 1.41 0.99 1j1yA1 SER 55 H -0.60 0.60 -0.23 -0.55 8.46 7.68 1j1yA1 SER 55 HA -0.38 0.01 0.34 -0.75 4.49 3.71 1j1yA1 SER 55 HB2 -0.27 -0.06 -0.11 -0.04 3.95 3.47 1j1yA1 SER 55 HB3 -0.95 -0.06 -0.05 -0.04 3.93 2.83 1j1yA1 ASN 56 H -0.22 0.50 -0.31 -0.55 8.53 7.96 1j1yA1 ASN 56 HA -0.08 0.22 0.35 -0.75 4.76 4.49 1j1yA1 ASN 56 HB2 -0.10 0.11 0.06 -0.04 2.88 2.91 1j1yA1 ASN 56 HB3 -0.07 -0.09 -0.00 -0.04 2.79 2.59 1j1yA1 ASN 56 HD21 -0.10 -0.14 -0.08 -0.04 7.03 6.67 1j1yA1 ASN 56 HD22 -0.10 -0.06 -0.19 -0.04 7.74 7.35 1j1yA1 THR 57 H -0.08 0.37 -0.55 -0.55 8.28 7.47 1j1yA1 THR 57 HA -0.03 0.04 0.37 -0.75 4.39 4.01 1j1yA1 THR 57 HB -0.01 -0.09 0.08 -0.04 4.32 4.25 1j1yA1 THR 57 HG23 -0.05 0.12 0.02 -0.04 1.22 1.27 1j1yA1 ARG 58 H -0.01 0.44 -0.46 -0.55 8.46 7.87 1j1yA1 ARG 58 HA 0.01 0.08 0.72 -0.75 4.34 4.40 1j1yA1 ARG 58 HB2 0.05 0.18 0.00 -0.04 1.90 2.09 1j1yA1 ARG 58 HB3 0.03 -0.05 0.08 -0.04 1.80 1.83 1j1yA1 ARG 58 HG2 0.11 0.04 -0.02 -0.04 1.67 1.75 1j1yA1 ARG 58 HG3 0.12 -0.06 -0.01 -0.04 1.67 1.68 1j1yA1 ARG 58 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1j1yA1 ARG 58 HD3 0.04 0.03 -0.27 -0.04 3.22 2.98 1j1yA1 GLY 59 H -0.02 0.34 -0.31 -0.55 8.43 7.89 1j1yA1 GLY 59 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 1j1yA1 GLY 59 HA3 0.00 0.20 0.80 -0.51 4.01 4.50 1j1yA1 PRO 60 HA -0.02 0.01 0.48 -0.51 4.44 4.41 1j1yA1 PRO 60 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1j1yA1 PRO 60 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 1j1yA1 PRO 60 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 1j1yA1 PRO 60 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1j1yA1 PRO 60 HD2 0.00 0.15 0.22 -0.04 3.68 4.02 1j1yA1 PRO 60 HD3 -0.00 0.09 0.18 -0.04 3.65 3.88 1j1yA1 ALA 61 H -0.02 0.24 0.24 -0.55 8.40 8.31 1j1yA1 ALA 61 HA 0.08 0.14 0.76 -0.75 4.34 4.56 1j1yA1 ALA 61 HB3 -0.00 0.01 -0.25 -0.04 1.41 1.13 1j1yA1 VAL 62 H 0.12 0.64 0.30 -0.55 8.24 8.75 1j1yA1 VAL 62 HA 0.02 0.14 0.95 -0.75 4.13 4.48 1j1yA1 VAL 62 HB 0.01 -0.00 -0.06 -0.04 2.12 2.03 1j1yA1 VAL 62 HG13 0.04 0.03 0.01 -0.04 0.97 1.01 1j1yA1 VAL 62 HG23 0.02 0.05 0.00 -0.04 0.95 0.98 1j1yA1 ALA 63 H 0.07 0.12 0.11 -0.55 8.40 8.16 1j1yA1 ALA 63 HA 0.26 0.06 0.51 -0.75 4.34 4.42 1j1yA1 ALA 63 HB3 0.32 0.00 -0.01 -0.04 1.41 1.68 1j1yA1 LEU 64 H 0.22 0.62 0.45 -0.55 8.37 9.11 1j1yA1 LEU 64 HA 0.10 0.18 0.94 -0.75 4.35 4.81 1j1yA1 LEU 64 HB2 0.14 0.01 0.11 -0.04 1.64 1.85 1j1yA1 LEU 64 HB3 0.10 -0.03 -0.02 -0.04 1.64 1.66 1j1yA1 LEU 64 HG 0.23 -0.00 -0.13 -0.04 1.64 1.70 1j1yA1 LEU 64 HD13 0.23 -0.00 -0.12 -0.04 0.93 1.00 1j1yA1 LEU 64 HD23 0.11 0.02 -0.03 -0.04 0.89 0.94 1j1yA1 SER 65 H 0.11 0.30 0.32 -0.55 8.46 8.64 1j1yA1 SER 65 HA 0.03 0.18 0.91 -0.75 4.49 4.86 1j1yA1 SER 65 HB2 0.03 0.06 -0.13 -0.04 3.95 3.86 1j1yA1 SER 65 HB3 0.02 -0.05 0.08 -0.04 3.93 3.93 1j1yA1 CYS 66 H -0.04 0.27 0.21 -0.55 8.50 8.39 1j1yA1 CYS 66 HA -0.38 0.31 1.19 -0.75 4.58 4.94 1j1yA1 CYS 66 HB2 0.05 -0.02 -0.01 -0.04 2.97 2.94 1j1yA1 CYS 66 HB3 -0.83 0.03 -0.02 -0.04 2.97 2.11 1j1yA1 ARG 67 H -0.57 0.78 0.45 -0.55 8.46 8.56 1j1yA1 ARG 67 HA -0.14 0.16 1.00 -0.75 4.34 4.61 1j1yA1 ARG 67 HB2 -0.13 0.02 -0.03 -0.04 1.90 1.71 1j1yA1 ARG 67 HB3 -0.21 -0.03 0.16 -0.04 1.80 1.68 1j1yA1 ARG 67 HG2 -0.13 0.00 -0.33 -0.04 1.67 1.17 1j1yA1 ARG 67 HG3 -0.08 0.02 0.02 -0.04 1.67 1.58 1j1yA1 ARG 67 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.08 1j1yA1 ARG 67 HD3 -0.08 -0.02 -0.07 -0.04 3.22 3.01 1j1yA1 MET 68 H -0.11 0.25 0.17 -0.55 8.47 8.24 1j1yA1 MET 68 HA -0.21 0.27 1.06 -0.75 4.52 4.88 1j1yA1 MET 68 HB2 0.20 -0.01 -0.11 -0.04 2.15 2.19 1j1yA1 MET 68 HB3 -0.06 -0.01 0.10 -0.04 2.03 2.02 1j1yA1 MET 68 HG2 -0.27 -0.03 -0.12 -0.04 2.63 2.17 1j1yA1 MET 68 HG3 -1.12 0.01 -0.34 -0.04 2.56 1.07 1j1yA1 MET 68 HE3 -0.03 0.01 -0.32 -0.04 2.10 1.72 1j1yA1 ASP 69 H -0.34 0.75 0.32 -0.55 8.40 8.59 1j1yA1 ASP 69 HA -0.22 0.14 0.95 -0.75 4.63 4.75 1j1yA1 ASP 69 HB2 -0.26 -0.02 0.20 -0.04 2.71 2.60 1j1yA1 ASP 69 HB3 -0.15 0.05 0.00 -0.04 2.70 2.56 1j1yA1 TYR 70 H -0.06 0.19 0.15 -0.55 8.29 8.01 1j1yA1 TYR 70 HA -0.31 0.12 0.89 -0.75 4.56 4.51 1j1yA1 TYR 70 HB2 -0.05 0.00 0.12 -0.04 3.06 3.09 1j1yA1 TYR 70 HB3 -0.04 0.05 -0.04 -0.04 2.98 2.91 1j1yA1 TYR 70 HD2 -0.03 0.06 -0.01 -0.04 7.15 7.13 1j1yA1 TYR 70 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1j1yA1 PHE 71 H -0.05 0.65 0.42 -0.55 8.34 8.81 1j1yA1 PHE 71 HA 0.06 0.18 1.07 -0.75 4.62 5.18 1j1yA1 PHE 71 HB2 0.04 0.16 0.02 -0.04 3.15 3.33 1j1yA1 PHE 71 HB3 0.03 -0.04 0.01 -0.04 3.06 3.03 1j1yA1 PHE 71 HD2 0.03 0.09 -0.36 -0.04 7.28 6.99 1j1yA1 PHE 71 HE2 0.00 -0.02 -0.20 -0.04 7.38 7.13 1j1yA1 PHE 71 HZ -0.01 -0.02 -0.08 -0.04 7.32 7.16 1j1yA1 ARG 72 H 0.18 0.38 0.35 -0.55 8.46 8.81 1j1yA1 ARG 72 HA 0.10 0.20 0.91 -0.75 4.34 4.79 1j1yA1 ARG 72 HB2 0.11 -0.07 0.00 -0.04 1.90 1.90 1j1yA1 ARG 72 HB3 0.08 0.05 0.08 -0.04 1.80 1.97 1j1yA1 ARG 72 HG2 0.09 0.05 -0.12 -0.04 1.67 1.65 1j1yA1 ARG 72 HG3 0.19 -0.09 -0.36 -0.04 1.67 1.37 1j1yA1 ARG 72 HD2 0.08 -0.02 -0.08 -0.04 3.22 3.15 1j1yA1 ARG 72 HD3 0.11 -0.04 -0.33 -0.04 3.22 2.91 1j1yA1 PRO 73 HA 0.05 0.07 0.59 -0.51 4.44 4.63 1j1yA1 PRO 73 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 1j1yA1 PRO 73 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1j1yA1 PRO 73 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 1j1yA1 PRO 73 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1j1yA1 PRO 73 HD2 0.05 0.12 0.24 -0.04 3.68 4.05 1j1yA1 PRO 73 HD3 0.04 0.15 0.11 -0.04 3.65 3.90 1j1yA1 LEU 74 H 0.06 0.13 0.21 -0.55 8.37 8.23 1j1yA1 LEU 74 HA 0.06 0.23 0.91 -0.75 4.35 4.80 1j1yA1 LEU 74 HB2 0.11 -0.08 0.07 -0.04 1.64 1.70 1j1yA1 LEU 74 HB3 0.09 0.07 -0.05 -0.04 1.64 1.71 1j1yA1 LEU 74 HG 0.09 0.07 -0.26 -0.04 1.64 1.51 1j1yA1 LEU 74 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.84 1j1yA1 LEU 74 HD23 0.07 0.03 -0.01 -0.04 0.89 0.94 1j1yA1 GLY 75 H 0.04 0.17 0.12 -0.55 8.43 8.21 1j1yA1 GLY 75 HA2 0.03 0.16 0.72 -0.51 4.01 4.41 1j1yA1 GLY 75 HA3 0.03 0.10 0.32 -0.51 4.01 3.95 1j1yA1 ALA 76 H 0.01 0.21 0.18 -0.55 8.40 8.26 1j1yA1 ALA 76 HA -0.01 0.03 0.33 -0.75 4.34 3.94 1j1yA1 ALA 76 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1j1yA1 GLY 77 H -0.02 0.82 0.32 -0.55 8.43 9.01 1j1yA1 GLY 77 HA2 -0.01 0.00 0.35 -0.51 4.01 3.85 1j1yA1 GLY 77 HA3 0.00 0.09 0.58 -0.51 4.01 4.17 1j1yA1 ALA 78 H 0.03 0.40 -0.25 -0.55 8.40 8.04 1j1yA1 ALA 78 HA 0.03 0.04 0.43 -0.75 4.34 4.09 1j1yA1 ALA 78 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 1j1yA1 ARG 79 H 0.04 0.11 0.26 -0.55 8.46 8.32 1j1yA1 ARG 79 HA 0.06 0.22 0.94 -0.75 4.34 4.80 1j1yA1 ARG 79 HB2 0.03 -0.08 0.24 -0.04 1.90 2.04 1j1yA1 ARG 79 HB3 0.03 0.01 0.06 -0.04 1.80 1.87 1j1yA1 ARG 79 HG2 0.03 -0.02 0.04 -0.04 1.67 1.67 1j1yA1 ARG 79 HG3 0.04 0.06 0.04 -0.04 1.67 1.76 1j1yA1 ARG 79 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1j1yA1 ARG 79 HD3 0.03 0.04 -0.04 -0.04 3.22 3.21 1j1yA1 VAL 80 H 0.08 0.76 0.41 -0.55 8.24 8.94 1j1yA1 VAL 80 HA 0.05 0.25 1.10 -0.75 4.13 4.77 1j1yA1 VAL 80 HB 0.10 -0.04 -0.28 -0.04 2.12 1.86 1j1yA1 VAL 80 HG13 0.15 -0.00 -0.22 -0.04 0.97 0.85 1j1yA1 VAL 80 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 1j1yA1 GLU 81 H 0.02 0.64 0.44 -0.55 8.60 9.16 1j1yA1 GLU 81 HA -0.01 0.31 1.16 -0.75 4.29 5.00 1j1yA1 GLU 81 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 1j1yA1 GLU 81 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.95 1j1yA1 GLU 81 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1j1yA1 GLU 81 HG3 0.01 -0.05 -0.28 -0.04 2.34 1.99 1j1yA1 ALA 82 H -0.04 0.72 0.39 -0.55 8.40 8.92 1j1yA1 ALA 82 HA -0.06 0.24 0.93 -0.75 4.34 4.70 1j1yA1 ALA 82 HB3 -0.13 -0.04 -0.07 -0.04 1.41 1.13 1j1yA1 ARG 83 H -0.01 0.75 0.30 -0.55 8.46 8.94 1j1yA1 ARG 83 HA 0.01 0.24 1.18 -0.75 4.34 5.01 1j1yA1 ARG 83 HB2 0.01 -0.06 0.24 -0.04 1.90 2.05 1j1yA1 ARG 83 HB3 0.01 0.06 0.05 -0.04 1.80 1.88 1j1yA1 ARG 83 HG2 0.00 0.02 -0.08 -0.04 1.67 1.57 1j1yA1 ARG 83 HG3 -0.00 -0.08 -0.26 -0.04 1.67 1.30 1j1yA1 ARG 83 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 1j1yA1 ARG 83 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.16 1j1yA1 ALA 84 H 0.02 0.78 0.40 -0.55 8.40 9.06 1j1yA1 ALA 84 HA 0.08 0.28 1.05 -0.75 4.34 4.99 1j1yA1 ALA 84 HB3 0.04 -0.03 -0.09 -0.04 1.41 1.28 1j1yA1 VAL 85 H 0.16 0.65 0.47 -0.55 8.24 8.96 1j1yA1 VAL 85 HA 0.13 0.22 0.96 -0.75 4.13 4.69 1j1yA1 VAL 85 HB 0.06 0.05 0.08 -0.04 2.12 2.27 1j1yA1 VAL 85 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.76 1j1yA1 VAL 85 HG23 0.06 0.01 -0.00 -0.04 0.95 0.97 1j1yA1 GLU 86 H 0.10 0.23 0.23 -0.55 8.60 8.62 1j1yA1 GLU 86 HA -0.38 0.05 0.76 -0.75 4.29 3.96 1j1yA1 GLU 86 HB2 0.12 0.17 0.22 -0.04 2.09 2.57 1j1yA1 GLU 86 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.01 1j1yA1 GLU 86 HG2 -0.25 -0.09 -0.21 -0.04 2.34 1.75 1j1yA1 GLU 86 HG3 -0.77 0.02 0.02 -0.04 2.34 1.57 1j1yA1 VAL 87 H -0.31 0.67 0.56 -0.55 8.24 8.61 1j1yA1 VAL 87 HA -0.06 0.15 0.83 -0.75 4.13 4.30 1j1yA1 VAL 87 HB -0.09 0.02 -0.03 -0.04 2.12 1.98 1j1yA1 VAL 87 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.79 1j1yA1 VAL 87 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 1j1yA1 ASN 88 H -0.24 0.38 0.37 -0.55 8.53 8.49 1j1yA1 ASN 88 HA -0.08 0.16 0.66 -0.75 4.76 4.76 1j1yA1 ASN 88 HB2 -0.05 0.12 -0.13 -0.04 2.88 2.77 1j1yA1 ASN 88 HB3 -0.07 -0.11 0.02 -0.04 2.79 2.59 1j1yA1 ASN 88 HD21 -0.03 -0.01 -0.23 -0.04 7.03 6.72 1j1yA1 ASN 88 HD22 -0.04 -0.10 -0.27 -0.04 7.74 7.29 1j1yA1 LEU 89 H -0.05 0.27 0.12 -0.55 8.37 8.15 1j1yA1 LEU 89 HA -0.05 0.15 1.03 -0.75 4.35 4.72 1j1yA1 LEU 89 HB2 -0.04 -0.01 -0.04 -0.04 1.64 1.51 1j1yA1 LEU 89 HB3 -0.03 -0.03 0.15 -0.04 1.64 1.69 1j1yA1 LEU 89 HG -0.01 0.03 -0.20 -0.04 1.64 1.42 1j1yA1 LEU 89 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 1j1yA1 LEU 89 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1j1yA1 SER 90 H -0.03 0.72 0.35 -0.55 8.46 8.96 1j1yA1 SER 90 HA -0.03 0.18 0.92 -0.75 4.49 4.80 1j1yA1 SER 90 HB2 -0.05 0.01 0.12 -0.04 3.95 3.99 1j1yA1 SER 90 HB3 -0.04 -0.14 0.20 -0.04 3.93 3.91 1j1yA1 ARG 91 H -0.04 0.09 0.19 -0.55 8.46 8.15 1j1yA1 ARG 91 HA -0.03 0.16 0.44 -0.75 4.34 4.15 1j1yA1 ARG 91 HB2 -0.03 -0.00 0.15 -0.04 1.90 1.98 1j1yA1 ARG 91 HB3 -0.05 -0.07 0.15 -0.04 1.80 1.79 1j1yA1 ARG 91 HG2 -0.04 0.04 -0.13 -0.04 1.67 1.49 1j1yA1 ARG 91 HG3 -0.03 0.05 0.07 -0.04 1.67 1.72 1j1yA1 ARG 91 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 1j1yA1 ARG 91 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 1j1yA1 ARG 92 H -0.10 -0.07 -0.02 -0.55 8.46 7.72 1j1yA1 ARG 92 HA -0.22 0.37 1.03 -0.75 4.34 4.76 1j1yA1 ARG 92 HB2 -0.18 -0.08 0.07 -0.04 1.90 1.68 1j1yA1 ARG 92 HB3 -0.48 0.01 0.09 -0.04 1.80 1.37 1j1yA1 ARG 92 HG2 -0.11 -0.06 -0.16 -0.04 1.67 1.30 1j1yA1 ARG 92 HG3 -0.12 -0.03 0.00 -0.04 1.67 1.48 1j1yA1 ARG 92 HD2 -0.36 -0.01 0.09 -0.04 3.22 2.89 1j1yA1 ARG 92 HD3 -0.16 0.20 0.07 -0.04 3.22 3.28 1j1yA1 THR 93 H -0.10 0.02 -0.04 -0.55 8.28 7.60 1j1yA1 THR 93 HA -0.08 0.26 0.90 -0.75 4.39 4.72 1j1yA1 THR 93 HB 0.00 0.04 0.15 -0.04 4.32 4.47 1j1yA1 THR 93 HG23 -0.12 -0.01 -0.14 -0.04 1.22 0.90 1j1yA1 ALA 94 H 0.07 0.45 0.34 -0.55 8.40 8.72 1j1yA1 ALA 94 HA -0.03 0.11 0.70 -0.75 4.34 4.37 1j1yA1 ALA 94 HB3 0.11 0.04 0.03 -0.04 1.41 1.55 1j1yA1 THR 95 H -0.19 0.60 0.43 -0.55 8.28 8.58 1j1yA1 THR 95 HA 0.18 0.34 1.28 -0.75 4.39 5.44 1j1yA1 THR 95 HB -0.06 -0.08 0.10 -0.04 4.32 4.24 1j1yA1 THR 95 HG23 0.01 0.02 -0.10 -0.04 1.22 1.10 1j1yA1 TYR 96 H 0.34 0.69 0.46 -0.55 8.29 9.23 1j1yA1 TYR 96 HA 0.10 0.14 1.21 -0.75 4.56 5.26 1j1yA1 TYR 96 HB2 0.46 -0.08 0.01 -0.04 3.06 3.41 1j1yA1 TYR 96 HB3 0.19 0.08 -0.01 -0.04 2.98 3.21 1j1yA1 TYR 96 HD2 0.23 0.05 -0.32 -0.04 7.15 7.07 1j1yA1 TYR 96 HE2 0.03 0.03 -0.21 -0.04 6.85 6.66 1j1yA1 ARG 97 H 0.16 0.68 0.42 -0.55 8.46 9.17 1j1yA1 ARG 97 HA 0.11 0.23 1.10 -0.75 4.34 5.02 1j1yA1 ARG 97 HB2 0.05 -0.02 0.07 -0.04 1.90 1.95 1j1yA1 ARG 97 HB3 0.06 0.03 0.16 -0.04 1.80 2.01 1j1yA1 ARG 97 HG2 0.06 -0.03 -0.28 -0.04 1.67 1.39 1j1yA1 ARG 97 HG3 0.06 0.02 0.00 -0.04 1.67 1.72 1j1yA1 ARG 97 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.14 1j1yA1 ARG 97 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1j1yA1 VAL 98 H 0.15 0.78 0.37 -0.55 8.24 8.99 1j1yA1 VAL 98 HA 0.05 0.41 1.07 -0.75 4.13 4.91 1j1yA1 VAL 98 HB -0.07 -0.10 0.07 -0.04 2.12 1.97 1j1yA1 VAL 98 HG13 -0.15 0.01 -0.31 -0.04 0.97 0.48 1j1yA1 VAL 98 HG23 -0.01 0.01 -0.32 -0.04 0.95 0.59 1j1yA1 GLU 99 H 0.03 0.60 0.31 -0.55 8.60 8.99 1j1yA1 GLU 99 HA 0.05 0.18 1.01 -0.75 4.29 4.77 1j1yA1 GLU 99 HB2 0.03 -0.02 0.17 -0.04 2.09 2.23 1j1yA1 GLU 99 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 1j1yA1 GLU 99 HG2 0.07 0.00 -0.03 -0.04 2.34 2.34 1j1yA1 GLU 99 HG3 0.05 0.05 0.00 -0.04 2.34 2.40 1j1yA1 VAL 100 H 0.02 0.66 0.39 -0.55 8.24 8.76 1j1yA1 VAL 100 HA -0.02 0.35 1.07 -0.75 4.13 4.77 1j1yA1 VAL 100 HB -0.01 -0.13 0.24 -0.04 2.12 2.18 1j1yA1 VAL 100 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1j1yA1 VAL 100 HG23 -0.07 0.01 -0.14 -0.04 0.95 0.70 1j1yA1 VAL 101 H 0.01 0.69 0.38 -0.55 8.24 8.78 1j1yA1 VAL 101 HA 0.05 0.28 1.20 -0.75 4.13 4.91 1j1yA1 VAL 101 HB 0.02 -0.03 -0.00 -0.04 2.12 2.07 1j1yA1 VAL 101 HG13 0.03 0.00 -0.30 -0.04 0.97 0.66 1j1yA1 VAL 101 HG23 0.04 0.00 -0.34 -0.04 0.95 0.61 1j1yA1 SER 102 H 0.05 0.66 0.29 -0.55 8.46 8.91 1j1yA1 SER 102 HA 0.04 0.17 0.87 -0.75 4.49 4.82 1j1yA1 SER 102 HB2 0.06 -0.02 -0.10 -0.04 3.95 3.85 1j1yA1 SER 102 HB3 0.06 -0.01 0.06 -0.04 3.93 4.00 1j1yA1 GLU 103 H 0.03 0.23 0.18 -0.55 8.60 8.49 1j1yA1 GLU 103 HA 0.02 0.05 0.37 -0.75 4.29 3.97 1j1yA1 GLU 103 HB2 0.03 0.16 0.01 -0.04 2.09 2.24 1j1yA1 GLU 103 HB3 0.02 0.02 0.23 -0.04 1.99 2.23 1j1yA1 GLU 103 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.27 1j1yA1 GLU 103 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 1j1yA1 GLY 104 H 0.02 0.03 -0.31 -0.55 8.43 7.62 1j1yA1 GLY 104 HA2 0.02 -0.01 0.22 -0.51 4.01 3.72 1j1yA1 GLY 104 HA3 0.02 0.12 0.40 -0.51 4.01 4.03 1j1yA1 LYS 105 H 0.03 0.50 -0.44 -0.55 8.42 7.96 1j1yA1 LYS 105 HA 0.03 0.16 0.85 -0.75 4.32 4.60 1j1yA1 LYS 105 HB2 0.05 0.05 0.06 -0.04 1.87 1.98 1j1yA1 LYS 105 HB3 0.05 0.02 -0.04 -0.04 1.79 1.77 1j1yA1 LYS 105 HG2 0.03 0.17 -0.09 -0.04 1.46 1.52 1j1yA1 LYS 105 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.41 1j1yA1 LYS 105 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 1j1yA1 LYS 105 HD3 0.02 0.05 -0.13 -0.04 1.68 1.58 1j1yA1 LYS 105 HE2 0.02 0.06 -0.01 -0.04 2.99 3.01 1j1yA1 LYS 105 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 1j1yA1 LEU 106 H 0.05 0.18 0.13 -0.55 8.37 8.19 1j1yA1 LEU 106 HA 0.10 0.11 0.69 -0.75 4.35 4.49 1j1yA1 LEU 106 HB2 0.06 0.01 0.08 -0.04 1.64 1.75 1j1yA1 LEU 106 HB3 0.07 0.00 0.17 -0.04 1.64 1.84 1j1yA1 LEU 106 HG 0.42 -0.03 -0.23 -0.04 1.64 1.76 1j1yA1 LEU 106 HD13 0.12 0.05 0.05 -0.04 0.93 1.10 1j1yA1 LEU 106 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.89 1j1yA1 VAL 107 H 0.11 0.66 0.50 -0.55 8.24 8.96 1j1yA1 VAL 107 HA 0.16 0.08 0.64 -0.75 4.13 4.25 1j1yA1 VAL 107 HB 0.07 0.02 0.02 -0.04 2.12 2.18 1j1yA1 VAL 107 HG13 0.11 0.03 -0.09 -0.04 0.97 0.97 1j1yA1 VAL 107 HG23 0.08 0.02 -0.08 -0.04 0.95 0.93 1j1yA1 ALA 108 H 0.06 0.39 0.33 -0.55 8.40 8.64 1j1yA1 ALA 108 HA -0.71 0.18 0.73 -0.75 4.34 3.79 1j1yA1 ALA 108 HB3 -0.19 0.00 -0.04 -0.04 1.41 1.14 1j1yA1 LEU 109 H -0.53 0.62 0.37 -0.55 8.37 8.29 1j1yA1 LEU 109 HA 0.02 0.21 1.08 -0.75 4.35 4.90 1j1yA1 LEU 109 HB2 0.28 0.01 -0.03 -0.04 1.64 1.87 1j1yA1 LEU 109 HB3 0.01 -0.04 0.14 -0.04 1.64 1.72 1j1yA1 LEU 109 HG 0.02 0.00 -0.34 -0.04 1.64 1.28 1j1yA1 LEU 109 HD13 0.08 0.02 -0.01 -0.04 0.93 0.98 1j1yA1 LEU 109 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.90 1j1yA1 PHE 110 H 0.10 0.77 0.40 -0.55 8.34 9.05 1j1yA1 PHE 110 HA -0.17 0.36 1.13 -0.75 4.62 5.18 1j1yA1 PHE 110 HB2 -0.22 -0.06 -0.03 -0.04 3.15 2.80 1j1yA1 PHE 110 HB3 -0.16 0.02 0.16 -0.04 3.06 3.04 1j1yA1 PHE 110 HD2 -0.35 -0.04 -0.31 -0.04 7.28 6.53 1j1yA1 PHE 110 HE2 -1.23 -0.02 -0.19 -0.04 7.38 5.91 1j1yA1 PHE 110 HZ -0.78 -0.01 -0.15 -0.04 7.32 6.33 1j1yA1 THR 111 H -0.59 0.62 0.41 -0.55 8.28 8.17 1j1yA1 THR 111 HA -0.06 0.31 1.12 -0.75 4.39 5.01 1j1yA1 THR 111 HB -0.19 -0.08 0.15 -0.04 4.32 4.17 1j1yA1 THR 111 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 1j1yA1 GLY 112 H -0.06 0.64 0.39 -0.55 8.43 8.85 1j1yA1 GLY 112 HA2 -0.35 0.28 1.18 -0.51 4.01 4.62 1j1yA1 GLY 112 HA3 -0.80 -0.03 0.33 -0.51 4.01 3.00 1j1yA1 THR 113 H 0.07 0.61 0.43 -0.55 8.28 8.84 1j1yA1 THR 113 HA 0.27 0.34 1.28 -0.75 4.39 5.53 1j1yA1 THR 113 HB 0.08 -0.08 0.20 -0.04 4.32 4.49 1j1yA1 THR 113 HG23 0.09 0.01 -0.07 -0.04 1.22 1.22 1j1yA1 VAL 114 H 0.25 0.65 0.41 -0.55 8.24 9.01 1j1yA1 VAL 114 HA 0.22 0.09 1.08 -0.75 4.13 4.78 1j1yA1 VAL 114 HB 0.07 0.03 -0.21 -0.04 2.12 1.97 1j1yA1 VAL 114 HG13 -0.07 -0.02 -0.33 -0.04 0.97 0.51 1j1yA1 VAL 114 HG23 0.15 0.04 -0.17 -0.04 0.95 0.92 1j1yA1 PHE 115 H 0.24 0.77 0.33 -0.55 8.34 9.13 1j1yA1 PHE 115 HA 0.04 0.20 0.93 -0.75 4.62 5.04 1j1yA1 PHE 115 HB2 0.04 -0.06 0.05 -0.04 3.15 3.14 1j1yA1 PHE 115 HB3 0.03 -0.04 0.17 -0.04 3.06 3.17 1j1yA1 PHE 115 HD2 0.02 -0.07 -0.38 -0.04 7.28 6.81 1j1yA1 PHE 115 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.30 1j1yA1 PHE 115 HZ 0.01 -0.05 0.00 -0.04 7.32 7.24 1j1yA1 ARG 116 H -0.25 0.77 0.17 -0.55 8.46 8.60 1j1yA1 ARG 116 HA 0.08 0.07 0.66 -0.75 4.34 4.39 1j1yA1 ARG 116 HB2 -0.10 0.00 0.03 -0.04 1.90 1.79 1j1yA1 ARG 116 HB3 -0.00 0.15 -0.08 -0.04 1.80 1.82 1j1yA1 ARG 116 HG2 0.02 -0.02 -0.30 -0.04 1.67 1.33 1j1yA1 ARG 116 HG3 -0.04 -0.16 -0.53 -0.04 1.67 0.89 1j1yA1 ARG 116 HD2 0.00 -0.07 -0.29 -0.04 3.22 2.82 1j1yA1 ARG 116 HD3 -0.04 0.11 -0.35 -0.04 3.22 2.89 1j1yA1 LEU 117 H 0.10 0.54 0.16 -0.55 8.37 8.63 1j1yA1 LEU 117 HA 0.22 0.12 0.41 -0.75 4.35 4.34 1j1yA1 LEU 117 HB2 0.06 0.04 -0.03 -0.04 1.64 1.66 1j1yA1 LEU 117 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 1j1yA1 LEU 117 HG 0.11 0.02 -0.18 -0.04 1.64 1.56 1j1yA1 LEU 117 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.74 1j1yA1 LEU 117 HD23 0.07 -0.00 -0.15 -0.04 0.89 0.77