============================================================================= 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. PHE 2 1.000 -24.025 -5.912 -1.391 -99.200 -91.000 PHE 10 1.000 -36.221 0.329 3.314 -99.200 -91.000 PHE 24 1.000 -36.428 2.784 7.973 -99.200 -91.000 TYR 34 0.840 -31.692 -9.015 4.924 -99.200 -91.000 TYR 39 0.840 -26.852 -6.537 13.760 -99.200 -91.000 TYR 53 0.840 -19.742 11.068 7.795 -99.200 -91.000 HIS 62 0.900 -19.758 -1.707 12.140 -99.200 -91.000 PHE 78 1.000 -28.899 3.763 -0.760 -99.200 -91.000 TYR 81 0.840 -32.215 8.722 6.764 -99.200 -91.000 PHE 87 1.000 -25.559 8.155 11.106 -99.200 -91.000 HIS 108 0.900 -16.907 -5.405 10.757 -99.200 -91.000 HIS 130 0.900 -29.698 15.496 -2.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j6tA2 LEU 4 HA -0.01 -0.03 0.16 -0.75 4.35 3.71 1j6tA2 LEU 4 HB2 0.03 -0.02 0.01 -0.04 1.64 1.62 1j6tA2 LEU 4 HB3 0.15 -0.02 -0.06 -0.04 1.64 1.67 1j6tA2 LEU 4 HG 0.15 0.01 -0.17 -0.04 1.64 1.59 1j6tA2 LEU 4 HD13 0.04 -0.01 0.09 -0.04 0.93 1.01 1j6tA2 LEU 4 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 1j6tA2 PHE 5 H -0.69 0.22 0.06 -0.55 8.34 7.38 1j6tA2 PHE 5 HA 0.01 0.21 0.91 -0.75 4.62 4.99 1j6tA2 PHE 5 HB2 -0.04 0.04 -0.09 -0.04 3.15 3.02 1j6tA2 PHE 5 HB3 -0.02 0.00 -0.27 -0.04 3.06 2.73 1j6tA2 PHE 5 HD2 -0.01 0.04 -0.33 -0.04 7.28 6.93 1j6tA2 PHE 5 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.24 1j6tA2 PHE 5 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.15 1j6tA2 LYS 6 H 0.16 0.19 0.14 -0.55 8.42 8.35 1j6tA2 LYS 6 HA 0.01 0.09 0.59 -0.75 4.32 4.26 1j6tA2 LYS 6 HB2 0.14 0.03 0.11 -0.04 1.87 2.10 1j6tA2 LYS 6 HB3 0.07 -0.03 -0.03 -0.04 1.79 1.75 1j6tA2 LYS 6 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 1j6tA2 LYS 6 HG3 0.07 0.05 0.01 -0.04 1.46 1.55 1j6tA2 LYS 6 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 1j6tA2 LYS 6 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1j6tA2 LYS 6 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1j6tA2 LYS 6 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1j6tA2 LEU 7 H 0.04 0.21 0.15 -0.55 8.37 8.23 1j6tA2 LEU 7 HA 0.09 0.15 0.81 -0.75 4.35 4.65 1j6tA2 LEU 7 HB2 0.26 0.07 -0.21 -0.04 1.64 1.71 1j6tA2 LEU 7 HB3 0.06 -0.02 0.02 -0.04 1.64 1.66 1j6tA2 LEU 7 HG -0.01 -0.04 -0.17 -0.04 1.64 1.39 1j6tA2 LEU 7 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 1j6tA2 LEU 7 HD23 0.05 0.00 -0.13 -0.04 0.89 0.77 1j6tA2 GLY 8 H 0.01 0.24 0.09 -0.55 8.43 8.23 1j6tA2 GLY 8 HA2 -0.02 0.19 0.59 -0.51 4.01 4.26 1j6tA2 GLY 8 HA3 -0.00 0.01 0.31 -0.51 4.01 3.82 1j6tA2 ALA 9 H -0.03 0.18 0.15 -0.55 8.40 8.16 1j6tA2 ALA 9 HA -0.09 0.10 0.46 -0.75 4.34 4.05 1j6tA2 ALA 9 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1j6tA2 GLU 10 H -0.03 0.02 -0.16 -0.55 8.60 7.89 1j6tA2 GLU 10 HA -0.03 0.10 0.39 -0.75 4.29 4.01 1j6tA2 GLU 10 HB2 0.06 0.08 0.08 -0.04 2.09 2.26 1j6tA2 GLU 10 HB3 0.02 -0.05 0.08 -0.04 1.99 2.00 1j6tA2 GLU 10 HG2 0.03 -0.18 -0.09 -0.04 2.34 2.06 1j6tA2 GLU 10 HG3 0.09 0.13 -0.40 -0.04 2.34 2.11 1j6tA2 ASN 11 H -0.09 0.19 -0.53 -0.55 8.53 7.55 1j6tA2 ASN 11 HA 0.01 0.25 0.92 -0.75 4.76 5.18 1j6tA2 ASN 11 HB2 0.07 0.08 0.37 -0.04 2.88 3.35 1j6tA2 ASN 11 HB3 0.12 0.04 0.02 -0.04 2.79 2.94 1j6tA2 ASN 11 HD21 0.05 0.21 0.19 -0.04 7.03 7.44 1j6tA2 ASN 11 HD22 0.08 -0.23 0.21 -0.04 7.74 7.75 1j6tA2 ILE 12 H -0.46 0.37 -0.13 -0.55 8.25 7.48 1j6tA2 ILE 12 HA 0.03 0.19 0.98 -0.75 4.18 4.63 1j6tA2 ILE 12 HB -0.16 -0.03 0.18 -0.04 1.89 1.83 1j6tA2 ILE 12 HG12 -0.18 0.02 -0.07 -0.04 1.49 1.22 1j6tA2 ILE 12 HG13 -0.08 -0.02 -0.33 -0.04 1.21 0.74 1j6tA2 ILE 12 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.63 1j6tA2 ILE 12 HD13 -0.12 -0.05 -0.19 -0.04 0.88 0.48 1j6tA2 PHE 13 H 0.26 0.73 0.24 -0.55 8.34 9.01 1j6tA2 PHE 13 HA 0.08 0.12 0.94 -0.75 4.62 5.01 1j6tA2 PHE 13 HB2 0.15 -0.02 0.23 -0.04 3.15 3.47 1j6tA2 PHE 13 HB3 0.09 -0.00 0.04 -0.04 3.06 3.15 1j6tA2 PHE 13 HD2 0.20 0.06 -0.15 -0.04 7.28 7.35 1j6tA2 PHE 13 HE2 0.09 -0.02 -0.09 -0.04 7.38 7.32 1j6tA2 PHE 13 HZ 0.05 0.10 -0.00 -0.04 7.32 7.42 1j6tA2 LEU 14 H 0.08 0.15 0.09 -0.55 8.37 8.14 1j6tA2 LEU 14 HA 0.04 0.13 0.89 -0.75 4.35 4.66 1j6tA2 LEU 14 HB2 0.03 -0.02 -0.01 -0.04 1.64 1.60 1j6tA2 LEU 14 HB3 0.03 0.12 0.05 -0.04 1.64 1.79 1j6tA2 LEU 14 HG 0.04 -0.06 -0.21 -0.04 1.64 1.37 1j6tA2 LEU 14 HD13 0.01 -0.01 -0.33 -0.04 0.93 0.57 1j6tA2 LEU 14 HD23 0.17 0.04 -0.16 -0.04 0.89 0.90 1j6tA2 GLY 15 H -0.04 0.17 0.18 -0.55 8.43 8.19 1j6tA2 GLY 15 HA2 -0.05 0.03 0.37 -0.51 4.01 3.85 1j6tA2 GLY 15 HA3 -0.03 -0.01 0.45 -0.51 4.01 3.91 1j6tA2 ARG 16 H -0.33 0.52 0.03 -0.55 8.46 8.14 1j6tA2 ARG 16 HA -0.21 0.09 0.59 -0.75 4.34 4.05 1j6tA2 ARG 16 HB2 -1.53 0.05 -0.12 -0.04 1.90 0.26 1j6tA2 ARG 16 HB3 -0.51 -0.08 0.02 -0.04 1.80 1.18 1j6tA2 ARG 16 HG2 -0.28 0.03 -0.37 -0.04 1.67 1.00 1j6tA2 ARG 16 HG3 -0.49 -0.01 -0.10 -0.04 1.67 1.04 1j6tA2 ARG 16 HD2 -0.41 -0.02 -0.08 -0.04 3.22 2.67 1j6tA2 ARG 16 HD3 -0.92 -0.04 -0.05 -0.04 3.22 2.17 1j6tA2 LYS 17 H -0.05 0.21 0.16 -0.55 8.42 8.19 1j6tA2 LYS 17 HA 0.19 0.13 0.71 -0.75 4.32 4.59 1j6tA2 LYS 17 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1j6tA2 LYS 17 HB3 0.04 -0.03 -0.06 -0.04 1.79 1.70 1j6tA2 LYS 17 HG2 0.04 0.01 -0.01 -0.04 1.46 1.47 1j6tA2 LYS 17 HG3 0.00 0.11 -0.47 -0.04 1.46 1.06 1j6tA2 LYS 17 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 1j6tA2 LYS 17 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 1j6tA2 LYS 17 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.86 1j6tA2 LYS 17 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1j6tA2 ALA 18 H 0.11 0.33 0.04 -0.55 8.40 8.33 1j6tA2 ALA 18 HA 0.02 0.06 0.64 -0.75 4.34 4.31 1j6tA2 ALA 18 HB3 -0.09 0.01 -0.17 -0.04 1.41 1.12 1j6tA2 ALA 19 H -0.03 0.13 0.13 -0.55 8.40 8.09 1j6tA2 ALA 19 HA -0.04 0.18 0.57 -0.75 4.34 4.30 1j6tA2 ALA 19 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 1j6tA2 THR 20 H -0.08 0.00 -0.06 -0.55 8.28 7.59 1j6tA2 THR 20 HA -0.15 0.33 0.91 -0.75 4.39 4.72 1j6tA2 THR 20 HB -0.13 -0.03 0.10 -0.04 4.32 4.21 1j6tA2 THR 20 HG23 -0.07 0.10 -0.20 -0.04 1.22 1.01 1j6tA2 LYS 21 H -0.32 0.29 0.15 -0.55 8.42 7.98 1j6tA2 LYS 21 HA -0.61 0.10 0.36 -0.75 4.32 3.42 1j6tA2 LYS 21 HB2 -1.69 -0.01 0.06 -0.04 1.87 0.19 1j6tA2 LYS 21 HB3 -1.21 0.38 0.16 -0.04 1.79 1.09 1j6tA2 LYS 21 HG2 -0.33 -0.13 0.15 -0.04 1.46 1.11 1j6tA2 LYS 21 HG3 -0.32 -0.02 -0.14 -0.04 1.46 0.95 1j6tA2 LYS 21 HD2 -0.42 0.02 0.04 -0.04 1.69 1.29 1j6tA2 LYS 21 HD3 -0.32 0.10 0.02 -0.04 1.68 1.44 1j6tA2 LYS 21 HE2 -0.14 -0.02 -0.03 -0.04 2.99 2.75 1j6tA2 LYS 21 HE3 -0.14 -0.07 -0.07 -0.04 2.99 2.66 1j6tA2 GLU 22 H -0.19 0.10 -0.17 -0.55 8.60 7.79 1j6tA2 GLU 22 HA -0.07 0.11 0.36 -0.75 4.29 3.94 1j6tA2 GLU 22 HB2 -0.08 -0.05 0.05 -0.04 2.09 1.97 1j6tA2 GLU 22 HB3 -0.05 0.05 -0.02 -0.04 1.99 1.93 1j6tA2 GLU 22 HG2 -0.06 0.06 0.00 -0.04 2.34 2.30 1j6tA2 GLU 22 HG3 -0.08 0.04 0.00 -0.04 2.34 2.27 1j6tA2 GLU 23 H -0.07 0.08 -0.32 -0.55 8.60 7.73 1j6tA2 GLU 23 HA 0.01 0.07 0.38 -0.75 4.29 4.00 1j6tA2 GLU 23 HB2 -0.04 0.04 0.13 -0.04 2.09 2.17 1j6tA2 GLU 23 HB3 0.01 0.08 0.04 -0.04 1.99 2.08 1j6tA2 GLU 23 HG2 -0.01 0.07 0.02 -0.04 2.34 2.39 1j6tA2 GLU 23 HG3 -0.04 -0.08 0.03 -0.04 2.34 2.21 1j6tA2 ALA 24 H -0.06 0.33 -0.24 -0.55 8.40 7.88 1j6tA2 ALA 24 HA 0.13 0.05 0.36 -0.75 4.34 4.13 1j6tA2 ALA 24 HB3 -0.13 0.03 -0.01 -0.04 1.41 1.26 1j6tA2 ILE 25 H 0.08 0.65 -0.15 -0.55 8.25 8.28 1j6tA2 ILE 25 HA 0.14 0.03 0.36 -0.75 4.18 3.96 1j6tA2 ILE 25 HB 0.04 0.06 0.11 -0.04 1.89 2.06 1j6tA2 ILE 25 HG12 0.23 -0.03 -0.03 -0.04 1.49 1.62 1j6tA2 ILE 25 HG13 0.25 0.14 0.03 -0.04 1.21 1.59 1j6tA2 ILE 25 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.68 1j6tA2 ILE 25 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.77 1j6tA2 ARG 26 H 0.06 0.57 -0.20 -0.55 8.46 8.34 1j6tA2 ARG 26 HA 0.03 -0.02 0.36 -0.75 4.34 3.96 1j6tA2 ARG 26 HB2 0.03 0.06 0.10 -0.04 1.90 2.04 1j6tA2 ARG 26 HB3 0.06 0.09 0.09 -0.04 1.80 2.01 1j6tA2 ARG 26 HG2 0.04 0.01 -0.10 -0.04 1.67 1.59 1j6tA2 ARG 26 HG3 0.02 -0.06 0.05 -0.04 1.67 1.64 1j6tA2 ARG 26 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 1j6tA2 ARG 26 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1j6tA2 PHE 27 H 0.20 0.47 -0.32 -0.55 8.34 8.15 1j6tA2 PHE 27 HA -0.03 0.01 0.43 -0.75 4.62 4.28 1j6tA2 PHE 27 HB2 0.02 0.00 0.09 -0.04 3.15 3.22 1j6tA2 PHE 27 HB3 0.06 0.12 0.16 -0.04 3.06 3.36 1j6tA2 PHE 27 HD2 -0.05 0.01 -0.08 -0.04 7.28 7.12 1j6tA2 PHE 27 HE2 -0.38 0.01 -0.07 -0.04 7.38 6.90 1j6tA2 PHE 27 HZ -0.82 0.02 -0.06 -0.04 7.32 6.42 1j6tA2 ALA 28 H 0.18 0.59 -0.09 -0.55 8.40 8.53 1j6tA2 ALA 28 HA -0.14 0.03 0.34 -0.75 4.34 3.82 1j6tA2 ALA 28 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 1j6tA2 GLY 29 H 0.02 0.68 -0.21 -0.55 8.43 8.38 1j6tA2 GLY 29 HA2 0.10 -0.00 0.30 -0.51 4.01 3.89 1j6tA2 GLY 29 HA3 0.05 0.02 0.26 -0.51 4.01 3.83 1j6tA2 GLU 30 H -0.08 0.63 -0.21 -0.55 8.60 8.39 1j6tA2 GLU 30 HA -0.04 -0.04 0.40 -0.75 4.29 3.85 1j6tA2 GLU 30 HB2 -0.22 0.16 0.21 -0.04 2.09 2.21 1j6tA2 GLU 30 HB3 -0.11 -0.06 0.02 -0.04 1.99 1.80 1j6tA2 GLU 30 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.25 1j6tA2 GLU 30 HG3 -0.02 0.11 0.10 -0.04 2.34 2.49 1j6tA2 GLN 31 H -0.34 0.57 -0.26 -0.55 8.47 7.89 1j6tA2 GLN 31 HA -0.15 0.01 0.46 -0.75 4.36 3.93 1j6tA2 GLN 31 HB2 -0.32 0.13 0.14 -0.04 2.15 2.05 1j6tA2 GLN 31 HB3 -0.09 -0.01 0.02 -0.04 2.02 1.90 1j6tA2 GLN 31 HG2 -1.39 0.18 0.02 -0.04 2.40 1.16 1j6tA2 GLN 31 HG3 -1.62 -0.02 -0.07 -0.04 2.39 0.64 1j6tA2 GLN 31 HE21 -0.63 -0.01 -0.07 -0.04 6.97 6.23 1j6tA2 GLN 31 HE22 -0.15 -0.02 -0.05 -0.04 7.69 7.43 1j6tA2 LEU 32 H -0.03 0.53 -0.17 -0.55 8.37 8.15 1j6tA2 LEU 32 HA 0.26 0.03 0.28 -0.75 4.35 4.17 1j6tA2 LEU 32 HB2 0.07 0.10 0.05 -0.04 1.64 1.82 1j6tA2 LEU 32 HB3 0.03 -0.10 -0.14 -0.04 1.64 1.40 1j6tA2 LEU 32 HG 0.00 0.13 -0.12 -0.04 1.64 1.61 1j6tA2 LEU 32 HD13 0.09 -0.04 -0.38 -0.04 0.93 0.56 1j6tA2 LEU 32 HD23 -0.15 -0.00 -0.32 -0.04 0.89 0.38 1j6tA2 VAL 33 H 0.03 0.49 -0.34 -0.55 8.24 7.87 1j6tA2 VAL 33 HA 0.03 0.21 0.45 -0.75 4.13 4.07 1j6tA2 VAL 33 HB 0.00 0.12 0.16 -0.04 2.12 2.37 1j6tA2 VAL 33 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1j6tA2 VAL 33 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 1j6tA2 LYS 34 H -0.00 0.60 -0.08 -0.55 8.42 8.38 1j6tA2 LYS 34 HA -0.01 -0.03 0.40 -0.75 4.32 3.93 1j6tA2 LYS 34 HB2 -0.02 0.03 0.15 -0.04 1.87 1.98 1j6tA2 LYS 34 HB3 0.01 0.08 0.18 -0.04 1.79 2.03 1j6tA2 LYS 34 HG2 0.03 0.01 -0.17 -0.04 1.46 1.29 1j6tA2 LYS 34 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 1j6tA2 LYS 34 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1j6tA2 LYS 34 HD3 0.07 0.05 -0.01 -0.04 1.68 1.75 1j6tA2 LYS 34 HE2 0.07 0.01 -0.02 -0.04 2.99 3.00 1j6tA2 LYS 34 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.96 1j6tA2 GLY 35 H 0.08 0.53 -0.27 -0.55 8.43 8.22 1j6tA2 GLY 35 HA2 -0.07 0.07 0.55 -0.51 4.01 4.05 1j6tA2 GLY 35 HA3 -0.05 -0.01 0.29 -0.51 4.01 3.73 1j6tA2 GLY 36 H -0.10 0.42 -0.59 -0.55 8.43 7.62 1j6tA2 GLY 36 HA2 -0.10 0.03 0.27 -0.51 4.01 3.69 1j6tA2 GLY 36 HA3 -0.20 0.04 0.47 -0.51 4.01 3.81 1j6tA2 TYR 37 H -0.12 0.39 -0.15 -0.55 8.29 7.86 1j6tA2 TYR 37 HA -0.04 0.10 0.48 -0.75 4.56 4.35 1j6tA2 TYR 37 HB2 -0.06 0.01 0.03 -0.04 3.06 2.99 1j6tA2 TYR 37 HB3 -0.07 -0.03 -0.08 -0.04 2.98 2.76 1j6tA2 TYR 37 HD2 -0.00 0.06 -0.16 -0.04 7.15 7.01 1j6tA2 TYR 37 HE2 0.04 0.00 -0.02 -0.04 6.85 6.83 1j6tA2 VAL 38 H 0.04 0.34 -0.08 -0.55 8.24 7.98 1j6tA2 VAL 38 HA -0.06 0.15 0.87 -0.75 4.13 4.33 1j6tA2 VAL 38 HB -0.15 -0.05 0.03 -0.04 2.12 1.90 1j6tA2 VAL 38 HG13 -0.50 0.04 -0.48 -0.04 0.97 -0.02 1j6tA2 VAL 38 HG23 0.04 -0.01 -0.41 -0.04 0.95 0.53 1j6tA2 GLU 39 H 0.02 0.31 0.21 -0.55 8.60 8.60 1j6tA2 GLU 39 HA 0.02 0.21 0.62 -0.75 4.29 4.39 1j6tA2 GLU 39 HB2 0.04 -0.00 0.17 -0.04 2.09 2.26 1j6tA2 GLU 39 HB3 0.03 -0.07 0.14 -0.04 1.99 2.05 1j6tA2 GLU 39 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1j6tA2 GLU 39 HG3 0.01 0.05 -0.05 -0.04 2.34 2.30 1j6tA2 PRO 40 HA 0.04 0.11 0.35 -0.51 4.44 4.43 1j6tA2 PRO 40 HB2 0.02 -0.00 0.03 -0.04 2.28 2.29 1j6tA2 PRO 40 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1j6tA2 PRO 40 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 1j6tA2 PRO 40 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1j6tA2 PRO 40 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 1j6tA2 PRO 40 HD3 0.02 0.25 0.25 -0.04 3.65 4.12 1j6tA2 GLU 41 H 0.05 0.16 -0.24 -0.55 8.60 8.03 1j6tA2 GLU 41 HA 0.02 0.05 0.39 -0.75 4.29 4.00 1j6tA2 GLU 41 HB2 0.05 0.03 0.02 -0.04 2.09 2.15 1j6tA2 GLU 41 HB3 0.03 0.00 0.02 -0.04 1.99 2.00 1j6tA2 GLU 41 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1j6tA2 GLU 41 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 1j6tA2 TYR 42 H 0.17 0.46 -0.43 -0.55 8.29 7.94 1j6tA2 TYR 42 HA 0.00 -0.01 0.39 -0.75 4.56 4.19 1j6tA2 TYR 42 HB2 0.02 0.02 0.05 -0.04 3.06 3.11 1j6tA2 TYR 42 HB3 0.02 0.11 -0.07 -0.04 2.98 3.00 1j6tA2 TYR 42 HD2 0.01 0.03 -0.15 -0.04 7.15 7.01 1j6tA2 TYR 42 HE2 0.02 0.08 -0.06 -0.04 6.85 6.85 1j6tA2 VAL 43 H 0.09 0.42 -0.27 -0.55 8.24 7.92 1j6tA2 VAL 43 HA 0.02 0.06 0.36 -0.75 4.13 3.82 1j6tA2 VAL 43 HB 0.01 0.02 0.09 -0.04 2.12 2.20 1j6tA2 VAL 43 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1j6tA2 VAL 43 HG23 0.06 0.05 -0.06 -0.04 0.95 0.96 1j6tA2 GLN 44 H -0.03 0.26 -0.15 -0.55 8.47 8.01 1j6tA2 GLN 44 HA -0.05 0.06 0.43 -0.75 4.36 4.05 1j6tA2 GLN 44 HB2 -0.02 0.02 0.09 -0.04 2.15 2.20 1j6tA2 GLN 44 HB3 -0.04 0.10 0.10 -0.04 2.02 2.14 1j6tA2 GLN 44 HG2 -0.03 0.03 -0.01 -0.04 2.40 2.36 1j6tA2 GLN 44 HG3 -0.05 -0.02 -0.14 -0.04 2.39 2.15 1j6tA2 GLN 44 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.86 1j6tA2 GLN 44 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.61 1j6tA2 ALA 45 H -0.13 0.34 -0.32 -0.55 8.40 7.74 1j6tA2 ALA 45 HA -0.14 0.01 0.40 -0.75 4.34 3.86 1j6tA2 ALA 45 HB3 -0.31 0.04 0.13 -0.04 1.41 1.24 1j6tA2 MET 46 H -0.28 0.47 -0.39 -0.55 8.47 7.71 1j6tA2 MET 46 HA -0.22 0.25 0.27 -0.75 4.52 4.07 1j6tA2 MET 46 HB2 -0.08 0.15 0.07 -0.04 2.15 2.25 1j6tA2 MET 46 HB3 -0.03 -0.06 -0.10 -0.04 2.03 1.80 1j6tA2 MET 46 HG2 -0.20 -0.07 -0.28 -0.04 2.63 2.03 1j6tA2 MET 46 HG3 -0.61 0.29 0.01 -0.04 2.56 2.21 1j6tA2 MET 46 HE3 0.11 -0.00 -0.19 -0.04 2.10 1.97 1j6tA2 LEU 47 H -0.09 0.35 -0.20 -0.55 8.37 7.88 1j6tA2 LEU 47 HA -0.03 0.02 0.45 -0.75 4.35 4.03 1j6tA2 LEU 47 HB2 -0.05 0.08 0.19 -0.04 1.64 1.83 1j6tA2 LEU 47 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 1j6tA2 LEU 47 HG -0.03 0.12 0.01 -0.04 1.64 1.69 1j6tA2 LEU 47 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 1j6tA2 LEU 47 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 1j6tA2 ASP 48 H -0.09 0.73 -0.06 -0.55 8.40 8.43 1j6tA2 ASP 48 HA -0.06 0.00 0.38 -0.75 4.63 4.20 1j6tA2 ASP 48 HB2 -0.10 0.04 0.18 -0.04 2.71 2.79 1j6tA2 ASP 48 HB3 -0.07 -0.04 0.02 -0.04 2.70 2.56 1j6tA2 ARG 49 H -0.13 0.55 -0.21 -0.55 8.46 8.11 1j6tA2 ARG 49 HA -0.13 -0.07 0.39 -0.75 4.34 3.78 1j6tA2 ARG 49 HB2 -0.27 -0.11 0.03 -0.04 1.90 1.51 1j6tA2 ARG 49 HB3 -0.17 0.12 0.21 -0.04 1.80 1.92 1j6tA2 ARG 49 HG2 -0.89 0.08 -0.08 -0.04 1.67 0.73 1j6tA2 ARG 49 HG3 -0.22 0.01 -0.12 -0.04 1.67 1.30 1j6tA2 ARG 49 HD2 -0.18 -0.04 0.09 -0.04 3.22 3.05 1j6tA2 ARG 49 HD3 -0.29 -0.15 -0.07 -0.04 3.22 2.66 1j6tA2 GLU 50 H -0.05 0.41 -0.26 -0.55 8.60 8.15 1j6tA2 GLU 50 HA 0.04 0.09 0.35 -0.75 4.29 4.01 1j6tA2 GLU 50 HB2 0.06 -0.12 0.06 -0.04 2.09 2.05 1j6tA2 GLU 50 HB3 0.01 0.14 0.19 -0.04 1.99 2.28 1j6tA2 GLU 50 HG2 -0.03 0.16 0.01 -0.04 2.34 2.44 1j6tA2 GLU 50 HG3 -0.03 -0.04 -0.43 -0.04 2.34 1.81 1j6tA2 LYS 51 H -0.04 0.41 -0.26 -0.55 8.42 7.98 1j6tA2 LYS 51 HA -0.03 -0.02 0.30 -0.75 4.32 3.82 1j6tA2 LYS 51 HB2 -0.04 0.09 0.13 -0.04 1.87 2.01 1j6tA2 LYS 51 HB3 -0.03 0.02 0.00 -0.04 1.79 1.74 1j6tA2 LYS 51 HG2 -0.03 0.00 0.01 -0.04 1.46 1.40 1j6tA2 LYS 51 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.35 1j6tA2 LYS 51 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 1j6tA2 LYS 51 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 1j6tA2 LYS 51 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1j6tA2 LYS 51 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1j6tA2 LEU 52 H -0.03 0.31 -0.26 -0.55 8.37 7.84 1j6tA2 LEU 52 HA -0.02 -0.03 0.44 -0.75 4.35 3.99 1j6tA2 LEU 52 HB2 -0.04 -0.08 0.12 -0.04 1.64 1.60 1j6tA2 LEU 52 HB3 -0.04 0.16 0.15 -0.04 1.64 1.87 1j6tA2 LEU 52 HG -0.01 0.05 -0.17 -0.04 1.64 1.47 1j6tA2 LEU 52 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 1j6tA2 LEU 52 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 1j6tA2 THR 53 H -0.00 0.39 -0.21 -0.55 8.28 7.91 1j6tA2 THR 53 HA 0.02 0.06 0.51 -0.75 4.39 4.23 1j6tA2 THR 53 HB 0.04 -0.02 -0.06 -0.04 4.32 4.24 1j6tA2 THR 53 HG23 0.04 -0.01 0.06 -0.04 1.22 1.26 1j6tA2 PRO 54 HA 0.12 0.01 0.49 -0.51 4.44 4.55 1j6tA2 PRO 54 HB2 0.14 -0.03 0.09 -0.04 2.28 2.45 1j6tA2 PRO 54 HB3 0.15 0.37 0.32 -0.04 2.02 2.82 1j6tA2 PRO 54 HG2 0.06 -0.12 0.13 -0.04 2.03 2.05 1j6tA2 PRO 54 HG3 0.03 0.09 0.11 -0.04 2.03 2.22 1j6tA2 PRO 54 HD2 0.05 0.06 0.22 -0.04 3.68 3.96 1j6tA2 PRO 54 HD3 0.03 0.19 0.16 -0.04 3.65 3.98 1j6tA2 THR 55 H 0.22 0.10 0.22 -0.55 8.28 8.27 1j6tA2 THR 55 HA 0.09 0.25 0.62 -0.75 4.39 4.60 1j6tA2 THR 55 HB 0.06 0.14 -0.18 -0.04 4.32 4.29 1j6tA2 THR 55 HG23 0.20 0.04 -0.04 -0.04 1.22 1.38 1j6tA2 TYR 56 H 0.25 0.02 -0.33 -0.55 8.29 7.68 1j6tA2 TYR 56 HA -0.08 0.07 0.48 -0.75 4.56 4.28 1j6tA2 TYR 56 HB2 0.14 0.02 -0.18 -0.04 3.06 3.00 1j6tA2 TYR 56 HB3 0.05 0.01 -0.06 -0.04 2.98 2.94 1j6tA2 TYR 56 HD2 -0.01 0.01 -0.21 -0.04 7.15 6.91 1j6tA2 TYR 56 HE2 0.00 0.02 -0.30 -0.04 6.85 6.53 1j6tA2 LEU 57 H -0.57 0.75 0.38 -0.55 8.37 8.38 1j6tA2 LEU 57 HA -0.15 0.15 0.81 -0.75 4.35 4.41 1j6tA2 LEU 57 HB2 -0.22 0.07 0.01 -0.04 1.64 1.46 1j6tA2 LEU 57 HB3 -0.14 -0.05 0.14 -0.04 1.64 1.54 1j6tA2 LEU 57 HG -0.13 0.08 -0.13 -0.04 1.64 1.42 1j6tA2 LEU 57 HD13 -0.09 -0.03 -0.06 -0.04 0.93 0.71 1j6tA2 LEU 57 HD23 -0.06 0.03 -0.14 -0.04 0.89 0.68 1j6tA2 GLY 58 H -1.53 -0.08 -0.06 -0.55 8.43 6.22 1j6tA2 GLY 58 HA2 -0.28 -0.17 0.34 -0.51 4.01 3.39 1j6tA2 GLY 58 HA3 -0.18 0.09 0.58 -0.51 4.01 3.98 1j6tA2 GLU 59 H -0.02 0.00 0.15 -0.55 8.60 8.19 1j6tA2 GLU 59 HA 0.01 0.00 0.33 -0.75 4.29 3.88 1j6tA2 GLU 59 HB2 -0.08 0.00 -0.24 -0.04 2.09 1.73 1j6tA2 GLU 59 HB2 -0.08 0.00 -0.24 -0.04 2.09 1.73 1j6tA2 GLU 59 HB3 -0.02 0.09 0.19 -0.04 1.99 2.21 1j6tA2 GLU 59 HB3 -0.02 0.09 0.19 -0.04 1.99 2.21 1j6tA2 GLU 59 HG2 -0.02 0.00 -0.03 -0.04 2.34 2.24 1j6tA2 GLU 59 HG2 -0.02 0.00 -0.03 -0.04 2.34 2.24 1j6tA2 GLU 59 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 1j6tA2 GLU 59 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 1j6tA2 SER 60 H 0.16 0.10 -0.20 -0.55 8.46 7.98 1j6tA2 SER 60 HA 0.26 0.36 0.48 -0.75 4.49 4.83 1j6tA2 SER 60 HB2 0.10 0.00 0.13 -0.04 3.95 4.14 1j6tA2 SER 60 HB3 0.07 -0.01 -0.47 -0.04 3.93 3.48 1j6tA2 ILE 61 H -0.23 0.37 -0.44 -0.55 8.25 7.40 1j6tA2 ILE 61 HA -0.09 0.24 1.05 -0.75 4.18 4.63 1j6tA2 ILE 61 HB -0.18 0.13 -0.02 -0.04 1.89 1.78 1j6tA2 ILE 61 HG12 -0.03 -0.05 -0.09 -0.04 1.49 1.28 1j6tA2 ILE 61 HG13 -0.05 0.14 -0.41 -0.04 1.21 0.86 1j6tA2 ILE 61 HG23 -0.11 -0.01 -0.20 -0.04 0.93 0.57 1j6tA2 ILE 61 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 1j6tA2 ALA 62 H -0.19 0.77 0.37 -0.55 8.40 8.80 1j6tA2 ALA 62 HA -0.18 0.18 0.78 -0.75 4.34 4.36 1j6tA2 ALA 62 HB3 -0.74 -0.03 -0.09 -0.04 1.41 0.51 1j6tA2 VAL 63 H -0.13 0.47 -0.01 -0.55 8.24 8.02 1j6tA2 VAL 63 HA -0.11 0.33 0.92 -0.75 4.13 4.52 1j6tA2 VAL 63 HB -0.12 0.01 0.11 -0.04 2.12 2.07 1j6tA2 VAL 63 HG13 -0.11 -0.02 -0.27 -0.04 0.97 0.54 1j6tA2 VAL 63 HG23 -0.14 0.03 0.08 -0.04 0.95 0.88 1j6tA2 PRO 64 HA 0.15 0.03 0.39 -0.51 4.44 4.49 1j6tA2 PRO 64 HB2 0.09 0.01 -0.08 -0.04 2.28 2.26 1j6tA2 PRO 64 HB3 0.14 0.00 0.05 -0.04 2.02 2.17 1j6tA2 PRO 64 HG2 0.04 -0.02 -0.11 -0.04 2.03 1.91 1j6tA2 PRO 64 HG3 0.07 -0.01 -0.11 -0.04 2.03 1.95 1j6tA2 PRO 64 HD2 -0.09 0.23 -0.30 -0.04 3.68 3.48 1j6tA2 PRO 64 HD3 -0.21 -0.00 -0.29 -0.04 3.65 3.11 1j6tA2 HIS 65 H 0.24 0.21 0.25 -0.55 8.41 8.57 1j6tA2 HIS 65 HA 0.09 0.19 0.72 -0.75 4.63 4.88 1j6tA2 HIS 65 HB2 0.04 -0.09 0.11 -0.04 3.26 3.29 1j6tA2 HIS 65 HB3 0.04 0.12 -0.09 -0.04 3.20 3.22 1j6tA2 HIS 65 HD2 -0.74 -0.08 -0.06 -0.04 6.97 6.06 1j6tA2 HIS 65 HE1 -0.05 0.05 -0.04 -0.04 7.75 7.67 1j6tA2 GLY 66 H 0.24 0.14 0.14 -0.55 8.43 8.41 1j6tA2 GLY 66 HA2 -0.44 0.10 0.08 -0.51 4.01 3.24 1j6tA2 GLY 66 HA3 -0.61 -0.01 0.25 -0.51 4.01 3.13 1j6tA2 THR 67 H -0.21 0.02 0.10 -0.55 8.28 7.64 1j6tA2 THR 67 HA -0.21 0.24 0.56 -0.75 4.39 4.23 1j6tA2 THR 67 HB -0.09 -0.07 0.15 -0.04 4.32 4.27 1j6tA2 THR 67 HG23 -0.13 0.06 0.01 -0.04 1.22 1.11 1j6tA2 VAL 68 H -0.07 0.23 0.17 -0.55 8.24 8.02 1j6tA2 VAL 68 HA 0.03 0.15 0.48 -0.75 4.13 4.04 1j6tA2 VAL 68 HB 0.04 0.04 0.11 -0.04 2.12 2.28 1j6tA2 VAL 68 HG13 0.01 0.04 0.08 -0.04 0.97 1.06 1j6tA2 VAL 68 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1j6tA2 GLU 69 H -0.02 0.09 -0.24 -0.55 8.60 7.89 1j6tA2 GLU 69 HA 0.01 0.13 0.46 -0.75 4.29 4.14 1j6tA2 GLU 69 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.03 1j6tA2 GLU 69 HB3 -0.00 0.04 0.14 -0.04 1.99 2.13 1j6tA2 GLU 69 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 1j6tA2 GLU 69 HG3 0.00 0.04 -0.00 -0.04 2.34 2.34 1j6tA2 ALA 70 H 0.02 0.27 -1.09 -0.55 8.40 7.06 1j6tA2 ALA 70 HA 0.05 0.18 0.73 -0.75 4.34 4.55 1j6tA2 ALA 70 HB3 0.07 0.04 -0.01 -0.04 1.41 1.46 1j6tA2 LYS 71 H 0.06 0.40 -0.10 -0.55 8.42 8.23 1j6tA2 LYS 71 HA 0.10 0.11 0.48 -0.75 4.32 4.25 1j6tA2 LYS 71 HB2 0.06 -0.19 0.16 -0.04 1.87 1.86 1j6tA2 LYS 71 HB3 0.07 0.17 0.20 -0.04 1.79 2.19 1j6tA2 LYS 71 HG2 0.04 -0.03 0.06 -0.04 1.46 1.49 1j6tA2 LYS 71 HG3 0.04 0.05 -0.29 -0.04 1.46 1.22 1j6tA2 LYS 71 HD2 0.04 -0.10 0.01 -0.04 1.69 1.60 1j6tA2 LYS 71 HD3 0.04 0.08 0.02 -0.04 1.68 1.78 1j6tA2 LYS 71 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 1j6tA2 LYS 71 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 1j6tA2 ASP 72 H 0.05 0.11 -0.27 -0.55 8.40 7.74 1j6tA2 ASP 72 HA 0.03 0.12 0.43 -0.75 4.63 4.46 1j6tA2 ASP 72 HB2 0.03 -0.00 -0.00 -0.04 2.71 2.69 1j6tA2 ASP 72 HB3 0.02 0.04 0.07 -0.04 2.70 2.80 1j6tA2 ARG 73 H 0.07 0.40 -0.72 -0.55 8.46 7.66 1j6tA2 ARG 73 HA 0.04 0.20 0.75 -0.75 4.34 4.57 1j6tA2 ARG 73 HB2 0.14 0.08 0.03 -0.04 1.90 2.12 1j6tA2 ARG 73 HB3 0.08 -0.14 0.13 -0.04 1.80 1.83 1j6tA2 ARG 73 HG2 0.06 -0.07 -0.20 -0.04 1.67 1.41 1j6tA2 ARG 73 HG3 0.06 -0.05 -0.06 -0.04 1.67 1.59 1j6tA2 ARG 73 HD2 0.03 0.14 -0.08 -0.04 3.22 3.27 1j6tA2 ARG 73 HD3 0.03 0.01 -0.15 -0.04 3.22 3.07 1j6tA2 VAL 74 H 0.03 0.36 -0.25 -0.55 8.24 7.83 1j6tA2 VAL 74 HA -0.08 0.12 0.89 -0.75 4.13 4.32 1j6tA2 VAL 74 HB 0.01 0.04 0.07 -0.04 2.12 2.20 1j6tA2 VAL 74 HG13 -0.04 -0.05 -0.30 -0.04 0.97 0.54 1j6tA2 VAL 74 HG23 -0.06 -0.05 -0.04 -0.04 0.95 0.76 1j6tA2 LEU 75 H -0.02 0.52 0.26 -0.55 8.37 8.58 1j6tA2 LEU 75 HA 0.00 0.09 0.65 -0.75 4.35 4.34 1j6tA2 LEU 75 HB2 -0.02 0.24 -0.01 -0.04 1.64 1.81 1j6tA2 LEU 75 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 1j6tA2 LEU 75 HG -0.01 -0.03 -0.21 -0.04 1.64 1.35 1j6tA2 LEU 75 HD13 -0.02 -0.01 -0.21 -0.04 0.93 0.64 1j6tA2 LEU 75 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 1j6tA2 LYS 76 H 0.02 0.24 0.10 -0.55 8.42 8.23 1j6tA2 LYS 76 HA 0.04 -0.02 0.38 -0.75 4.32 3.97 1j6tA2 LYS 76 HB2 0.09 -0.01 0.11 -0.04 1.87 2.01 1j6tA2 LYS 76 HB3 0.03 0.17 0.11 -0.04 1.79 2.06 1j6tA2 LYS 76 HG2 0.01 0.03 -0.29 -0.04 1.46 1.16 1j6tA2 LYS 76 HG3 0.21 -0.04 -0.18 -0.04 1.46 1.40 1j6tA2 LYS 76 HD2 0.10 -0.00 -0.09 -0.04 1.69 1.66 1j6tA2 LYS 76 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.51 1j6tA2 LYS 76 HE2 -0.20 0.11 -0.12 -0.04 2.99 2.74 1j6tA2 LYS 76 HE3 -0.60 -0.09 -0.51 -0.04 2.99 1.74 1j6tA2 THR 77 H 0.07 0.11 0.17 -0.55 8.28 8.09 1j6tA2 THR 77 HA 0.03 0.16 0.59 -0.75 4.39 4.42 1j6tA2 THR 77 HB 0.09 0.14 0.20 -0.04 4.32 4.71 1j6tA2 THR 77 HG23 0.07 0.03 0.06 -0.04 1.22 1.34 1j6tA2 GLY 78 H -0.08 0.52 0.43 -0.55 8.43 8.75 1j6tA2 GLY 78 HA2 -0.20 0.07 0.64 -0.51 4.01 4.00 1j6tA2 GLY 78 HA3 -0.90 0.04 0.28 -0.51 4.01 2.92 1j6tA2 VAL 79 H -0.36 0.26 0.21 -0.55 8.24 7.80 1j6tA2 VAL 79 HA -0.18 0.36 0.99 -0.75 4.13 4.55 1j6tA2 VAL 79 HB -0.20 0.02 -0.11 -0.04 2.12 1.79 1j6tA2 VAL 79 HG13 -0.46 -0.04 -0.32 -0.04 0.97 0.11 1j6tA2 VAL 79 HG23 -0.18 -0.01 -0.08 -0.04 0.95 0.64 1j6tA2 VAL 80 H -0.04 0.63 0.21 -0.55 8.24 8.49 1j6tA2 VAL 80 HA 0.16 0.23 0.97 -0.75 4.13 4.73 1j6tA2 VAL 80 HB 0.22 0.02 -0.01 -0.04 2.12 2.30 1j6tA2 VAL 80 HG13 0.06 0.03 -0.31 -0.04 0.97 0.71 1j6tA2 VAL 80 HG23 0.02 0.02 0.16 -0.04 0.95 1.12 1j6tA2 PHE 81 H 0.26 0.66 0.27 -0.55 8.34 8.98 1j6tA2 PHE 81 HA 0.05 0.05 0.67 -0.75 4.62 4.64 1j6tA2 PHE 81 HB2 -0.01 -0.00 0.05 -0.04 3.15 3.14 1j6tA2 PHE 81 HB3 0.00 -0.04 0.28 -0.04 3.06 3.27 1j6tA2 PHE 81 HD2 -0.00 -0.08 -0.17 -0.04 7.28 6.99 1j6tA2 PHE 81 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.21 1j6tA2 PHE 81 HZ -0.01 0.04 -0.15 -0.04 7.32 7.16 1j6tA2 CYS 82 H -0.30 0.46 0.28 -0.55 8.50 8.39 1j6tA2 CYS 82 HA 0.14 0.21 1.08 -0.75 4.58 5.25 1j6tA2 CYS 82 HB2 0.22 0.06 0.25 -0.04 2.97 3.46 1j6tA2 CYS 82 HB3 0.13 -0.05 0.01 -0.04 2.97 3.02 1j6tA2 GLN 83 H -0.10 0.77 0.37 -0.55 8.47 8.96 1j6tA2 GLN 83 HA -0.16 0.27 0.98 -0.75 4.36 4.70 1j6tA2 GLN 83 HB2 0.18 0.00 0.06 -0.04 2.15 2.35 1j6tA2 GLN 83 HB3 -0.02 -0.29 0.36 -0.04 2.02 2.03 1j6tA2 GLN 83 HG2 -0.07 0.01 -0.12 -0.04 2.40 2.17 1j6tA2 GLN 83 HG3 0.02 0.12 0.09 -0.04 2.39 2.58 1j6tA2 GLN 83 HE21 0.06 0.51 -0.19 -0.04 6.97 7.30 1j6tA2 GLN 83 HE22 0.04 0.17 -0.30 -0.04 7.69 7.56 1j6tA2 TYR 84 H 0.05 0.93 0.28 -0.55 8.29 9.01 1j6tA2 TYR 84 HA -0.04 0.32 0.89 -0.75 4.56 4.97 1j6tA2 TYR 84 HB2 -0.02 0.08 0.13 -0.04 3.06 3.21 1j6tA2 TYR 84 HB3 -0.01 -0.07 -0.04 -0.04 2.98 2.82 1j6tA2 TYR 84 HD2 -0.05 0.04 -0.39 -0.04 7.15 6.71 1j6tA2 TYR 84 HE2 -0.05 0.03 -0.31 -0.04 6.85 6.48 1j6tA2 PRO 85 HA -0.27 0.23 0.46 -0.51 4.44 4.35 1j6tA2 PRO 85 HB2 0.08 -0.03 0.04 -0.04 2.28 2.32 1j6tA2 PRO 85 HB3 0.09 0.06 0.17 -0.04 2.02 2.29 1j6tA2 PRO 85 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 1j6tA2 PRO 85 HG3 -0.04 0.11 0.12 -0.04 2.03 2.19 1j6tA2 PRO 85 HD2 -0.03 0.28 0.21 -0.04 3.68 4.10 1j6tA2 PRO 85 HD3 -0.10 0.13 -0.20 -0.04 3.65 3.44 1j6tA2 GLU 86 H 0.07 0.13 -0.21 -0.55 8.60 8.05 1j6tA2 GLU 86 HA 0.09 0.08 0.53 -0.75 4.29 4.23 1j6tA2 GLU 86 HB2 0.07 0.04 0.03 -0.04 2.09 2.19 1j6tA2 GLU 86 HB3 0.05 -0.03 0.11 -0.04 1.99 2.08 1j6tA2 GLU 86 HG2 0.06 0.00 -0.05 -0.04 2.34 2.32 1j6tA2 GLU 86 HG3 0.06 0.04 0.05 -0.04 2.34 2.44 1j6tA2 GLY 87 H 0.10 0.24 -0.48 -0.55 8.43 7.75 1j6tA2 GLY 87 HA2 0.07 0.18 0.19 -0.51 4.01 3.94 1j6tA2 GLY 87 HA3 0.05 0.07 0.44 -0.51 4.01 4.07 1j6tA2 VAL 88 H 0.05 0.35 0.09 -0.55 8.24 8.18 1j6tA2 VAL 88 HA -0.06 0.18 0.71 -0.75 4.13 4.21 1j6tA2 VAL 88 HB 0.10 0.01 -0.00 -0.04 2.12 2.18 1j6tA2 VAL 88 HG13 -0.21 0.02 -0.40 -0.04 0.97 0.33 1j6tA2 VAL 88 HG23 -0.38 0.03 -0.31 -0.04 0.95 0.25 1j6tA2 ARG 89 H -0.09 0.19 0.03 -0.55 8.46 8.04 1j6tA2 ARG 89 HA -0.10 0.08 0.43 -0.75 4.34 4.00 1j6tA2 ARG 89 HB2 -0.09 0.05 0.05 -0.04 1.90 1.87 1j6tA2 ARG 89 HB3 -0.13 -0.05 0.17 -0.04 1.80 1.75 1j6tA2 ARG 89 HG2 -0.15 0.02 -0.49 -0.04 1.67 1.01 1j6tA2 ARG 89 HG3 -0.11 0.04 -0.11 -0.04 1.67 1.45 1j6tA2 ARG 89 HD2 -0.09 -0.02 -0.04 -0.04 3.22 3.03 1j6tA2 ARG 89 HD3 -0.13 -0.11 -0.00 -0.04 3.22 2.94 1j6tA2 PHE 90 H -0.15 0.64 0.47 -0.55 8.34 8.75 1j6tA2 PHE 90 HA -0.09 0.13 0.96 -0.75 4.62 4.87 1j6tA2 PHE 90 HB2 -0.11 0.04 0.01 -0.04 3.15 3.05 1j6tA2 PHE 90 HB3 0.05 -0.11 -0.01 -0.04 3.06 2.95 1j6tA2 PHE 90 HD2 -0.04 0.07 -0.08 -0.04 7.28 7.19 1j6tA2 PHE 90 HE2 -0.11 0.00 -0.09 -0.04 7.38 7.14 1j6tA2 PHE 90 HZ -0.08 -0.01 -0.07 -0.04 7.32 7.12 1j6tA2 GLY 91 H -0.23 0.23 0.20 -0.55 8.43 8.09 1j6tA2 GLY 91 HA2 0.02 0.24 0.90 -0.51 4.01 4.66 1j6tA2 GLY 91 HA3 -0.07 -0.09 0.42 -0.51 4.01 3.76 1j6tA2 GLU 92 H -0.00 0.11 0.18 -0.55 8.60 8.34 1j6tA2 GLU 92 HA -0.03 0.20 0.67 -0.75 4.29 4.38 1j6tA2 GLU 92 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 1j6tA2 GLU 92 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 1j6tA2 GLU 92 HG2 -0.01 0.06 -0.00 -0.04 2.34 2.35 1j6tA2 GLU 92 HG3 0.01 -0.04 0.01 -0.04 2.34 2.27 1j6tA2 GLU 93 H -0.03 -0.00 0.04 -0.55 8.60 8.06 1j6tA2 GLU 93 HA -0.02 0.23 0.76 -0.75 4.29 4.50 1j6tA2 GLU 93 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.08 1j6tA2 GLU 93 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 1j6tA2 GLU 93 HG2 0.00 0.08 -0.01 -0.04 2.34 2.37 1j6tA2 GLU 93 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.20 1j6tA2 GLU 94 H -0.02 0.20 0.14 -0.55 8.60 8.37 1j6tA2 GLU 94 HA -0.04 0.14 0.32 -0.75 4.29 3.95 1j6tA2 GLU 94 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.12 1j6tA2 GLU 94 HB3 -0.02 0.05 -0.00 -0.04 1.99 1.98 1j6tA2 GLU 94 HG2 -0.03 0.04 0.04 -0.04 2.34 2.35 1j6tA2 GLU 94 HG3 -0.02 0.00 0.05 -0.04 2.34 2.33 1j6tA2 ASP 95 H -0.02 0.01 -0.42 -0.55 8.40 7.42 1j6tA2 ASP 95 HA -0.01 0.19 0.55 -0.75 4.63 4.61 1j6tA2 ASP 95 HB2 0.01 -0.05 0.02 -0.04 2.71 2.65 1j6tA2 ASP 95 HB3 0.03 0.03 0.11 -0.04 2.70 2.83 1j6tA2 ASP 96 H -0.10 0.52 -0.64 -0.55 8.40 7.64 1j6tA2 ASP 96 HA -0.32 0.14 0.53 -0.75 4.63 4.23 1j6tA2 ASP 96 HB2 -0.21 0.24 0.11 -0.04 2.71 2.81 1j6tA2 ASP 96 HB3 -0.62 -0.06 0.22 -0.04 2.70 2.20 1j6tA2 ILE 97 H -0.10 0.59 -0.38 -0.55 8.25 7.81 1j6tA2 ILE 97 HA -0.10 0.08 0.66 -0.75 4.18 4.07 1j6tA2 ILE 97 HB 0.02 0.02 -0.01 -0.04 1.89 1.88 1j6tA2 ILE 97 HG12 -0.05 -0.01 -0.30 -0.04 1.49 1.08 1j6tA2 ILE 97 HG13 -0.01 0.04 -0.08 -0.04 1.21 1.12 1j6tA2 ILE 97 HG23 0.03 0.02 -0.27 -0.04 0.93 0.67 1j6tA2 ILE 97 HD13 -0.05 -0.03 -0.25 -0.04 0.88 0.51 1j6tA2 ALA 98 H 0.09 0.61 0.16 -0.55 8.40 8.72 1j6tA2 ALA 98 HA 0.23 0.08 0.68 -0.75 4.34 4.58 1j6tA2 ALA 98 HB3 0.07 0.01 -0.27 -0.04 1.41 1.17 1j6tA2 ARG 99 H 0.06 0.49 0.31 -0.55 8.46 8.77 1j6tA2 ARG 99 HA 0.08 0.24 0.88 -0.75 4.34 4.79 1j6tA2 ARG 99 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 1j6tA2 ARG 99 HB3 -0.08 0.03 0.08 -0.04 1.80 1.79 1j6tA2 ARG 99 HG2 0.03 0.14 -0.10 -0.04 1.67 1.70 1j6tA2 ARG 99 HG3 0.06 -0.15 -0.23 -0.04 1.67 1.31 1j6tA2 ARG 99 HD2 -0.06 0.03 -0.00 -0.04 3.22 3.14 1j6tA2 ARG 99 HD3 0.12 0.01 -0.06 -0.04 3.22 3.25 1j6tA2 LEU 100 H -0.01 0.33 0.22 -0.55 8.37 8.36 1j6tA2 LEU 100 HA -0.22 0.25 0.97 -0.75 4.35 4.60 1j6tA2 LEU 100 HB2 -0.06 0.02 0.24 -0.04 1.64 1.80 1j6tA2 LEU 100 HB3 -0.18 -0.02 -0.02 -0.04 1.64 1.39 1j6tA2 LEU 100 HG 0.00 -0.05 -0.17 -0.04 1.64 1.39 1j6tA2 LEU 100 HD13 0.13 0.00 -0.07 -0.04 0.93 0.96 1j6tA2 LEU 100 HD23 -0.02 0.03 -0.26 -0.04 0.89 0.59 1j6tA2 VAL 101 H -0.14 0.77 0.22 -0.55 8.24 8.54 1j6tA2 VAL 101 HA -0.26 0.19 0.92 -0.75 4.13 4.22 1j6tA2 VAL 101 HB 0.20 0.02 0.13 -0.04 2.12 2.43 1j6tA2 VAL 101 HG13 -0.08 -0.03 -0.21 -0.04 0.97 0.62 1j6tA2 VAL 101 HG23 -0.18 -0.00 -0.26 -0.04 0.95 0.47 1j6tA2 ILE 102 H -0.17 0.80 0.28 -0.55 8.25 8.61 1j6tA2 ILE 102 HA -0.08 0.26 1.06 -0.75 4.18 4.67 1j6tA2 ILE 102 HB -0.09 0.02 0.15 -0.04 1.89 1.93 1j6tA2 ILE 102 HG12 -0.10 -0.04 -0.11 -0.04 1.49 1.19 1j6tA2 ILE 102 HG13 -0.21 -0.06 -0.33 -0.04 1.21 0.56 1j6tA2 ILE 102 HG23 -0.05 0.00 -0.19 -0.04 0.93 0.66 1j6tA2 ILE 102 HD13 0.05 0.00 -0.11 -0.04 0.88 0.78 1j6tA2 GLY 103 H 0.01 0.47 0.25 -0.55 8.43 8.62 1j6tA2 GLY 103 HA2 0.03 0.14 0.53 -0.51 4.01 4.20 1j6tA2 GLY 103 HA3 0.03 -0.06 0.30 -0.51 4.01 3.77 1j6tA2 ILE 104 H 0.07 0.51 0.26 -0.55 8.25 8.53 1j6tA2 ILE 104 HA -0.08 0.28 1.06 -0.75 4.18 4.69 1j6tA2 ILE 104 HB -0.05 -0.05 0.00 -0.04 1.89 1.75 1j6tA2 ILE 104 HG12 0.04 0.34 0.05 -0.04 1.49 1.88 1j6tA2 ILE 104 HG13 0.11 -0.15 -0.19 -0.04 1.21 0.93 1j6tA2 ILE 104 HG23 -0.10 0.08 -0.36 -0.04 0.93 0.51 1j6tA2 ILE 104 HD13 -0.06 -0.03 -0.09 -0.04 0.88 0.67 1j6tA2 ALA 105 H -0.07 0.61 0.34 -0.55 8.40 8.73 1j6tA2 ALA 105 HA -0.01 0.05 0.82 -0.75 4.34 4.45 1j6tA2 ALA 105 HB3 -0.32 0.03 -0.04 -0.04 1.41 1.04 1j6tA2 ALA 106 H 0.06 0.19 0.11 -0.55 8.40 8.22 1j6tA2 ALA 106 HA 0.03 0.10 0.73 -0.75 4.34 4.45 1j6tA2 ALA 106 HB3 0.07 0.02 -0.25 -0.04 1.41 1.22 1j6tA2 ARG 107 H 0.04 0.15 0.05 -0.55 8.46 8.14 1j6tA2 ARG 107 HA 0.04 0.14 0.50 -0.75 4.34 4.26 1j6tA2 ARG 107 HB2 0.03 -0.00 0.06 -0.04 1.90 1.95 1j6tA2 ARG 107 HB3 0.03 0.02 0.02 -0.04 1.80 1.83 1j6tA2 ARG 107 HG2 0.02 0.17 -0.08 -0.04 1.67 1.74 1j6tA2 ARG 107 HG3 0.03 -0.10 -0.21 -0.04 1.67 1.35 1j6tA2 ARG 107 HD2 0.02 0.17 -0.24 -0.04 3.22 3.13 1j6tA2 ARG 107 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.11 1j6tA2 ASN 108 H 0.04 0.20 0.17 -0.55 8.53 8.40 1j6tA2 ASN 108 HA 0.04 0.02 0.32 -0.75 4.76 4.39 1j6tA2 ASN 108 HB2 0.03 0.05 -0.46 -0.04 2.88 2.46 1j6tA2 ASN 108 HB3 0.03 0.03 0.17 -0.04 2.79 2.97 1j6tA2 ASN 108 HD21 0.02 0.02 -0.04 -0.04 7.03 6.98 1j6tA2 ASN 108 HD22 0.02 0.00 -0.01 -0.04 7.74 7.71 1j6tA2 ASN 109 H 0.09 0.09 -0.37 -0.55 8.53 7.79 1j6tA2 ASN 109 HA 0.22 0.03 0.27 -0.75 4.76 4.53 1j6tA2 ASN 109 HB2 0.11 -0.09 -0.05 -0.04 2.88 2.81 1j6tA2 ASN 109 HB3 0.12 0.21 0.03 -0.04 2.79 3.10 1j6tA2 ASN 109 HD21 0.16 0.02 0.07 -0.04 7.03 7.23 1j6tA2 ASN 109 HD22 0.27 -0.01 0.06 -0.04 7.74 8.02 1j6tA2 GLU 110 H 0.07 0.30 -0.58 -0.55 8.60 7.85 1j6tA2 GLU 110 HA -0.09 0.02 0.50 -0.75 4.29 3.97 1j6tA2 GLU 110 HB2 0.03 -0.02 0.02 -0.04 2.09 2.07 1j6tA2 GLU 110 HB3 -0.01 -0.16 0.16 -0.04 1.99 1.94 1j6tA2 GLU 110 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.23 1j6tA2 GLU 110 HG3 0.02 0.13 -0.09 -0.04 2.34 2.36 1j6tA2 HIS 111 H 0.21 0.00 -0.83 -0.55 8.41 7.25 1j6tA2 HIS 111 HA 0.02 0.00 0.22 -0.75 4.63 4.12 1j6tA2 HIS 111 HB2 0.11 0.00 -0.02 -0.04 3.26 3.31 1j6tA2 HIS 111 HB2 0.11 0.00 -0.02 -0.04 3.26 3.31 1j6tA2 HIS 111 HB3 -0.02 -0.02 -0.04 -0.04 3.20 3.07 1j6tA2 HIS 111 HB3 -0.02 -0.02 -0.04 -0.04 3.20 3.07 1j6tA2 HIS 111 HD2 0.13 0.02 -0.17 -0.04 6.97 6.91 1j6tA2 HIS 111 HD2 0.13 0.02 -0.17 -0.04 6.97 6.91 1j6tA2 HIS 111 HE1 0.12 0.01 -0.11 -0.04 7.75 7.73 1j6tA2 HIS 111 HE1 0.12 0.01 -0.11 -0.04 7.75 7.73 1j6tA2 ILE 112 H -0.91 0.26 -0.30 -0.55 8.25 6.75 1j6tA2 ILE 112 HA -0.08 0.05 0.37 -0.75 4.18 3.76 1j6tA2 ILE 112 HB -0.27 0.04 0.07 -0.04 1.89 1.69 1j6tA2 ILE 112 HG12 -0.06 -0.02 -0.09 -0.04 1.49 1.27 1j6tA2 ILE 112 HG13 -0.04 0.00 0.05 -0.04 1.21 1.18 1j6tA2 ILE 112 HG23 -0.17 -0.01 -0.09 -0.04 0.93 0.62 1j6tA2 ILE 112 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1j6tA2 GLN 113 H -0.11 0.46 -0.34 -0.55 8.47 7.93 1j6tA2 GLN 113 HA -0.02 0.03 0.44 -0.75 4.36 4.05 1j6tA2 GLN 113 HB2 -0.01 0.19 0.13 -0.04 2.15 2.42 1j6tA2 GLN 113 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 1j6tA2 GLN 113 HG2 -0.06 -0.04 0.04 -0.04 2.40 2.30 1j6tA2 GLN 113 HG3 -0.02 0.01 0.04 -0.04 2.39 2.38 1j6tA2 GLN 113 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.80 1j6tA2 GLN 113 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.58 1j6tA2 VAL 114 H -0.01 0.40 -0.18 -0.55 8.24 7.90 1j6tA2 VAL 114 HA 0.07 0.02 0.39 -0.75 4.13 3.86 1j6tA2 VAL 114 HB -0.02 0.12 0.07 -0.04 2.12 2.25 1j6tA2 VAL 114 HG13 -0.21 -0.00 -0.15 -0.04 0.97 0.57 1j6tA2 VAL 114 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 1j6tA2 ILE 115 H -0.04 0.66 -0.09 -0.55 8.25 8.23 1j6tA2 ILE 115 HA -0.07 0.03 0.35 -0.75 4.18 3.73 1j6tA2 ILE 115 HB -0.05 0.02 0.11 -0.04 1.89 1.92 1j6tA2 ILE 115 HG12 -0.11 0.01 -0.01 -0.04 1.49 1.33 1j6tA2 ILE 115 HG13 -0.07 0.09 0.02 -0.04 1.21 1.22 1j6tA2 ILE 115 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 1j6tA2 ILE 115 HD13 -0.15 -0.02 -0.13 -0.04 0.88 0.55 1j6tA2 THR 116 H -0.02 0.60 -0.28 -0.55 8.28 8.03 1j6tA2 THR 116 HA -0.01 0.00 0.36 -0.75 4.39 3.99 1j6tA2 THR 116 HB -0.00 0.08 0.16 -0.04 4.32 4.52 1j6tA2 THR 116 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 1j6tA2 SER 117 H 0.04 0.51 -0.27 -0.55 8.46 8.19 1j6tA2 SER 117 HA 0.06 -0.03 0.41 -0.75 4.49 4.18 1j6tA2 SER 117 HB2 0.14 -0.01 0.11 -0.04 3.95 4.15 1j6tA2 SER 117 HB3 0.22 0.17 0.18 -0.04 3.93 4.46 1j6tA2 LEU 118 H 0.02 0.59 -0.17 -0.55 8.37 8.26 1j6tA2 LEU 118 HA 0.05 -0.01 0.38 -0.75 4.35 4.01 1j6tA2 LEU 118 HB2 -0.05 0.11 0.12 -0.04 1.64 1.78 1j6tA2 LEU 118 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 1j6tA2 LEU 118 HG -0.21 0.03 0.01 -0.04 1.64 1.43 1j6tA2 LEU 118 HD13 -0.19 -0.01 -0.15 -0.04 0.93 0.53 1j6tA2 LEU 118 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 1j6tA2 THR 119 H -0.01 0.75 -0.08 -0.55 8.28 8.39 1j6tA2 THR 119 HA -0.01 0.04 0.33 -0.75 4.39 3.99 1j6tA2 THR 119 HB -0.02 -0.03 -0.03 -0.04 4.32 4.19 1j6tA2 THR 119 HG23 -0.05 0.04 -0.02 -0.04 1.22 1.15 1j6tA2 ASN 120 H 0.01 0.46 -0.42 -0.55 8.53 8.03 1j6tA2 ASN 120 HA 0.00 0.03 0.43 -0.75 4.76 4.46 1j6tA2 ASN 120 HB2 0.02 0.11 0.16 -0.04 2.88 3.14 1j6tA2 ASN 120 HB3 0.01 -0.10 0.04 -0.04 2.79 2.70 1j6tA2 ASN 120 HD21 0.01 -0.09 -0.07 -0.04 7.03 6.84 1j6tA2 ASN 120 HD22 0.01 -0.08 -0.07 -0.04 7.74 7.55 1j6tA2 ALA 121 H 0.03 0.40 -0.28 -0.55 8.40 8.01 1j6tA2 ALA 121 HA 0.02 0.02 0.52 -0.75 4.34 4.14 1j6tA2 ALA 121 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1j6tA2 LEU 122 H 0.01 0.26 -0.56 -0.55 8.37 7.54 1j6tA2 LEU 122 HA 0.02 0.07 0.73 -0.75 4.35 4.41 1j6tA2 LEU 122 HB2 0.00 0.04 0.06 -0.04 1.64 1.70 1j6tA2 LEU 122 HB3 0.01 -0.06 0.11 -0.04 1.64 1.66 1j6tA2 LEU 122 HG 0.03 0.19 -0.13 -0.04 1.64 1.69 1j6tA2 LEU 122 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.74 1j6tA2 LEU 122 HD23 0.05 -0.02 -0.18 -0.04 0.89 0.70 1j6tA2 ASP 123 H 0.01 0.25 -0.50 -0.55 8.40 7.61 1j6tA2 ASP 123 HA -0.00 0.10 0.43 -0.75 4.63 4.40 1j6tA2 ASP 123 HB2 0.00 0.16 0.14 -0.04 2.71 2.97 1j6tA2 ASP 123 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 1j6tA2 ASP 124 H 0.01 0.14 -0.40 -0.55 8.40 7.60 1j6tA2 ASP 124 HA 0.01 0.18 0.91 -0.75 4.63 4.97 1j6tA2 ASP 124 HB2 0.01 0.05 0.11 -0.04 2.71 2.83 1j6tA2 ASP 124 HB3 0.01 -0.15 0.04 -0.04 2.70 2.56 1j6tA2 GLU 125 H 0.01 0.23 0.15 -0.55 8.60 8.44 1j6tA2 GLU 125 HA 0.02 0.16 0.37 -0.75 4.29 4.09 1j6tA2 GLU 125 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 1j6tA2 GLU 125 HB3 0.01 0.09 0.13 -0.04 1.99 2.19 1j6tA2 GLU 125 HG2 0.01 -0.07 0.19 -0.04 2.34 2.42 1j6tA2 GLU 125 HG3 0.02 0.00 -0.02 -0.04 2.34 2.30 1j6tA2 SER 126 H 0.02 0.08 -0.21 -0.55 8.46 7.80 1j6tA2 SER 126 HA 0.03 0.08 0.41 -0.75 4.49 4.26 1j6tA2 SER 126 HB2 0.02 0.04 0.04 -0.04 3.95 4.00 1j6tA2 SER 126 HB3 0.01 0.00 0.08 -0.04 3.93 3.99 1j6tA2 VAL 127 H 0.02 0.18 -0.33 -0.55 8.24 7.56 1j6tA2 VAL 127 HA 0.02 0.02 0.42 -0.75 4.13 3.83 1j6tA2 VAL 127 HB 0.02 0.16 0.16 -0.04 2.12 2.42 1j6tA2 VAL 127 HG13 0.02 0.01 -0.02 -0.04 0.97 0.93 1j6tA2 VAL 127 HG23 0.01 -0.01 0.07 -0.04 0.95 0.98 1j6tA2 ILE 128 H 0.03 0.31 -0.15 -0.55 8.25 7.89 1j6tA2 ILE 128 HA 0.06 0.05 0.39 -0.75 4.18 3.93 1j6tA2 ILE 128 HB 0.04 0.02 0.16 -0.04 1.89 2.06 1j6tA2 ILE 128 HG12 0.03 -0.01 0.02 -0.04 1.49 1.48 1j6tA2 ILE 128 HG13 0.02 -0.02 0.05 -0.04 1.21 1.22 1j6tA2 ILE 128 HG23 0.04 0.06 -0.07 -0.04 0.93 0.92 1j6tA2 ILE 128 HD13 0.00 0.07 0.03 -0.04 0.88 0.95 1j6tA2 GLU 129 H 0.05 0.46 -0.13 -0.55 8.60 8.44 1j6tA2 GLU 129 HA 0.13 0.04 0.35 -0.75 4.29 4.05 1j6tA2 GLU 129 HB2 0.05 0.05 0.17 -0.04 2.09 2.32 1j6tA2 GLU 129 HB3 0.08 -0.03 -0.03 -0.04 1.99 1.96 1j6tA2 GLU 129 HG2 0.05 0.09 0.05 -0.04 2.34 2.49 1j6tA2 GLU 129 HG3 0.05 -0.05 0.00 -0.04 2.34 2.30 1j6tA2 ARG 130 H 0.06 0.49 -0.23 -0.55 8.46 8.22 1j6tA2 ARG 130 HA 0.07 -0.02 0.39 -0.75 4.34 4.03 1j6tA2 ARG 130 HB2 0.03 0.12 0.14 -0.04 1.90 2.15 1j6tA2 ARG 130 HB3 0.03 -0.10 0.02 -0.04 1.80 1.71 1j6tA2 ARG 130 HG2 0.03 0.32 0.13 -0.04 1.67 2.11 1j6tA2 ARG 130 HG3 0.02 -0.07 0.00 -0.04 1.67 1.58 1j6tA2 ARG 130 HD2 0.04 -0.01 -0.09 -0.04 3.22 3.13 1j6tA2 ARG 130 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.16 1j6tA2 LEU 131 H 0.06 0.59 -0.15 -0.55 8.37 8.32 1j6tA2 LEU 131 HA 0.05 -0.05 0.40 -0.75 4.35 4.00 1j6tA2 LEU 131 HB2 0.12 0.11 0.12 -0.04 1.64 1.95 1j6tA2 LEU 131 HB3 0.29 -0.06 -0.05 -0.04 1.64 1.79 1j6tA2 LEU 131 HG 0.02 0.08 0.06 -0.04 1.64 1.76 1j6tA2 LEU 131 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.79 1j6tA2 LEU 131 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.64 1j6tA2 ALA 132 H 0.07 0.58 -0.23 -0.55 8.40 8.27 1j6tA2 ALA 132 HA -0.05 0.01 0.34 -0.75 4.34 3.89 1j6tA2 ALA 132 HB3 -0.10 0.02 0.05 -0.04 1.41 1.34 1j6tA2 HIS 133 H 0.09 0.29 -0.30 -0.55 8.41 7.95 1j6tA2 HIS 133 HA 0.04 0.18 0.92 -0.75 4.63 5.01 1j6tA2 HIS 133 HB2 0.03 0.03 0.02 -0.04 3.26 3.30 1j6tA2 HIS 133 HB3 0.02 -0.08 0.12 -0.04 3.20 3.22 1j6tA2 HIS 133 HD2 0.04 0.10 -0.04 -0.04 6.97 7.02 1j6tA2 HIS 133 HE1 0.03 0.17 0.05 -0.04 7.75 7.96 1j6tA2 THR 134 H 0.08 0.31 -0.04 -0.55 8.28 8.08 1j6tA2 THR 134 HA 0.05 -0.02 0.51 -0.75 4.39 4.18 1j6tA2 THR 134 HB 0.04 0.24 0.17 -0.04 4.32 4.73 1j6tA2 THR 134 HG23 0.03 0.03 0.04 -0.04 1.22 1.27 1j6tA2 THR 135 H 0.03 0.11 0.19 -0.55 8.28 8.06 1j6tA2 THR 135 HA 0.02 0.23 0.74 -0.75 4.39 4.63 1j6tA2 THR 135 HB 0.02 -0.01 0.16 -0.04 4.32 4.45 1j6tA2 THR 135 HG23 0.03 0.04 -0.03 -0.04 1.22 1.22 1j6tA2 SER 136 H 0.01 0.07 -0.21 -0.55 8.46 7.79 1j6tA2 SER 136 HA -0.01 0.19 0.89 -0.75 4.49 4.81 1j6tA2 SER 136 HB2 -0.00 0.10 0.02 -0.04 3.95 4.03 1j6tA2 SER 136 HB3 -0.01 0.02 0.14 -0.04 3.93 4.05 1j6tA2 VAL 137 H -0.02 0.26 0.13 -0.55 8.24 8.06 1j6tA2 VAL 137 HA -0.06 0.15 0.36 -0.75 4.13 3.82 1j6tA2 VAL 137 HB -0.04 -0.04 0.16 -0.04 2.12 2.16 1j6tA2 VAL 137 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.76 1j6tA2 VAL 137 HG23 -0.04 0.05 0.02 -0.04 0.95 0.93 1j6tA2 ASP 138 H -0.03 0.10 -0.09 -0.55 8.40 7.83 1j6tA2 ASP 138 HA -0.04 0.09 0.34 -0.75 4.63 4.26 1j6tA2 ASP 138 HB2 -0.02 -0.04 0.06 -0.04 2.71 2.67 1j6tA2 ASP 138 HB3 -0.02 0.07 -0.04 -0.04 2.70 2.66 1j6tA2 GLU 139 H -0.03 0.05 -0.46 -0.55 8.60 7.61 1j6tA2 GLU 139 HA -0.03 0.04 0.36 -0.75 4.29 3.91 1j6tA2 GLU 139 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.04 1j6tA2 GLU 139 HB3 -0.03 0.17 0.08 -0.04 1.99 2.17 1j6tA2 GLU 139 HG2 -0.02 0.07 -0.24 -0.04 2.34 2.11 1j6tA2 GLU 139 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.27 1j6tA2 VAL 140 H -0.08 0.32 -0.26 -0.55 8.24 7.66 1j6tA2 VAL 140 HA -0.18 0.04 0.32 -0.75 4.13 3.55 1j6tA2 VAL 140 HB -0.19 0.12 0.15 -0.04 2.12 2.16 1j6tA2 VAL 140 HG13 -0.66 -0.01 -0.12 -0.04 0.97 0.14 1j6tA2 VAL 140 HG23 -0.17 0.04 -0.02 -0.04 0.95 0.76 1j6tA2 LEU 141 H -0.10 0.51 -0.17 -0.55 8.37 8.06 1j6tA2 LEU 141 HA -0.07 0.03 0.26 -0.75 4.35 3.81 1j6tA2 LEU 141 HB2 -0.05 0.06 0.12 -0.04 1.64 1.73 1j6tA2 LEU 141 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.51 1j6tA2 LEU 141 HG -0.08 0.10 -0.08 -0.04 1.64 1.54 1j6tA2 LEU 141 HD13 -0.04 -0.06 -0.09 -0.04 0.93 0.69 1j6tA2 LEU 141 HD23 -0.05 -0.02 -0.25 -0.04 0.89 0.54 1j6tA2 GLU 142 H -0.05 0.61 -0.16 -0.55 8.60 8.45 1j6tA2 GLU 142 HA -0.03 -0.02 0.40 -0.75 4.29 3.89 1j6tA2 GLU 142 HB2 -0.03 0.08 0.18 -0.04 2.09 2.28 1j6tA2 GLU 142 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.87 1j6tA2 GLU 142 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 1j6tA2 GLU 142 HG3 -0.03 0.09 0.05 -0.04 2.34 2.42 1j6tA2 LEU 143 H -0.05 0.65 -0.09 -0.55 8.37 8.34 1j6tA2 LEU 143 HA -0.02 -0.01 0.46 -0.75 4.35 4.02 1j6tA2 LEU 143 HB2 -0.06 0.11 0.09 -0.04 1.64 1.74 1j6tA2 LEU 143 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.62 1j6tA2 LEU 143 HG -0.03 0.03 0.06 -0.04 1.64 1.66 1j6tA2 LEU 143 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1j6tA2 LEU 143 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1j6tA2 LEU 144 H -0.05 0.45 -0.37 -0.55 8.37 7.85 1j6tA2 LEU 144 HA 0.01 0.15 0.86 -0.75 4.35 4.61 1j6tA2 LEU 144 HB2 -0.04 0.07 -0.01 -0.04 1.64 1.62 1j6tA2 LEU 144 HB3 0.07 -0.07 0.10 -0.04 1.64 1.69 1j6tA2 LEU 144 HG -0.10 0.02 -0.21 -0.04 1.64 1.30 1j6tA2 LEU 144 HD13 -0.19 -0.02 -0.10 -0.04 0.93 0.57 1j6tA2 LEU 144 HD23 0.03 0.01 -0.12 -0.04 0.89 0.76 1j6tA2 ALA 145 H -0.02 0.39 -0.23 -0.55 8.40 7.99 1j6tA2 ALA 145 HA -0.03 0.07 0.53 -0.75 4.34 4.16 1j6tA2 ALA 145 HB3 -0.03 0.03 0.10 -0.04 1.41 1.48 1j6tA2 GLY 146 H -0.01 0.23 -0.22 -0.55 8.43 7.89 1j6tA2 GLY 146 HA2 -0.03 0.13 0.51 -0.51 4.01 4.11 1j6tA2 GLY 146 HA3 -0.01 0.06 0.26 -0.51 4.01 3.81 1j6tA2 ARG 147 H -0.00 0.31 -0.67 -0.55 8.46 7.54 1j6tA2 ARG 147 HA 0.03 0.04 0.09 -0.75 4.34 3.74 1j6tA2 ARG 147 HB2 0.14 -0.04 -0.02 -0.04 1.90 1.95 1j6tA2 ARG 147 HB3 0.11 0.01 0.02 -0.04 1.80 1.91 1j6tA2 ARG 147 HG2 -0.05 0.00 -0.12 -0.04 1.67 1.45 1j6tA2 ARG 147 HG3 -0.22 -0.05 -0.06 -0.04 1.67 1.30 1j6tA2 ARG 147 HD2 0.18 -0.11 -0.03 -0.04 3.22 3.22 1j6tA2 ARG 147 HD3 0.28 0.05 0.06 -0.04 3.22 3.58