============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 9 1.000 99.672 97.993 -52.972 -99.200 -91.000 HIS 11 0.900 93.387 96.881 -41.611 -99.200 -91.000 PHE 45 1.000 96.766 107.717 -57.840 -99.200 -91.000 HIS 52 0.900 82.551 114.197 -76.581 -99.200 -91.000 TYR 61 0.840 88.272 105.648 -59.327 -99.200 -91.000 HIS 66 0.900 97.335 99.866 -45.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qp0J1 ARG 5 HA 0.00 -0.05 0.10 -0.75 4.34 3.64 2qp0J1 ARG 5 HB2 0.00 -0.01 0.21 -0.04 1.90 2.05 2qp0J1 ARG 5 HB3 0.00 -0.06 0.10 -0.04 1.80 1.80 2qp0J1 ARG 5 HG2 -0.00 -0.22 0.18 -0.04 1.67 1.59 2qp0J1 ARG 5 HG3 -0.00 0.14 0.02 -0.04 1.67 1.79 2qp0J1 ARG 5 HD2 0.00 -0.01 0.08 -0.04 3.22 3.25 2qp0J1 ARG 5 HD3 -0.00 -0.05 0.08 -0.04 3.22 3.21 2qp0J1 ILE 6 H -0.00 0.06 -0.00 -0.55 8.25 7.76 2qp0J1 ILE 6 HA -0.00 0.26 0.92 -0.75 4.18 4.60 2qp0J1 ILE 6 HB -0.00 -0.16 0.22 -0.04 1.89 1.91 2qp0J1 ILE 6 HG12 -0.00 0.07 0.03 -0.04 1.49 1.56 2qp0J1 ILE 6 HG13 -0.00 0.07 -0.49 -0.04 1.21 0.75 2qp0J1 ILE 6 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.82 2qp0J1 ILE 6 HD13 -0.00 -0.04 -0.07 -0.04 0.88 0.73 2qp0J1 ARG 7 H -0.00 0.48 0.12 -0.55 8.46 8.51 2qp0J1 ARG 7 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 2qp0J1 ARG 7 HB2 -0.00 -0.16 0.05 -0.04 1.90 1.75 2qp0J1 ARG 7 HB3 -0.00 0.03 0.01 -0.04 1.80 1.80 2qp0J1 ARG 7 HG2 0.00 0.05 -0.06 -0.04 1.67 1.62 2qp0J1 ARG 7 HG3 0.00 -0.05 -0.26 -0.04 1.67 1.33 2qp0J1 ARG 7 HD2 0.00 0.04 -0.05 -0.04 3.22 3.17 2qp0J1 ARG 7 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 2qp0J1 ILE 8 H -0.00 0.28 0.15 -0.55 8.25 8.13 2qp0J1 ILE 8 HA -0.00 0.06 0.68 -0.75 4.18 4.17 2qp0J1 ILE 8 HB -0.00 -0.07 0.25 -0.04 1.89 2.03 2qp0J1 ILE 8 HG12 -0.00 0.08 -0.13 -0.04 1.49 1.40 2qp0J1 ILE 8 HG13 -0.00 0.19 -0.44 -0.04 1.21 0.91 2qp0J1 ILE 8 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.81 2qp0J1 ILE 8 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 2qp0J1 ARG 9 H -0.00 0.13 -0.18 -0.55 8.46 7.86 2qp0J1 ARG 9 HA -0.00 0.34 0.75 -0.75 4.34 4.67 2qp0J1 ARG 9 HB2 -0.01 -0.12 0.13 -0.04 1.90 1.86 2qp0J1 ARG 9 HB3 -0.00 0.05 0.04 -0.04 1.80 1.85 2qp0J1 ARG 9 HG2 -0.00 -0.12 0.02 -0.04 1.67 1.53 2qp0J1 ARG 9 HG3 -0.00 0.10 0.05 -0.04 1.67 1.78 2qp0J1 ARG 9 HD2 0.00 0.05 0.00 -0.04 3.22 3.23 2qp0J1 ARG 9 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 2qp0J1 LEU 10 H -0.00 0.59 0.45 -0.55 8.37 8.85 2qp0J1 LEU 10 HA -0.03 0.39 1.06 -0.75 4.35 5.02 2qp0J1 LEU 10 HB2 -0.00 -0.14 0.18 -0.04 1.64 1.63 2qp0J1 LEU 10 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.53 2qp0J1 LEU 10 HG -0.01 0.19 -0.10 -0.04 1.64 1.68 2qp0J1 LEU 10 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.79 2qp0J1 LEU 10 HD23 -0.01 0.02 -0.24 -0.04 0.89 0.62 2qp0J1 LYS 11 H -0.06 0.32 0.31 -0.55 8.42 8.44 2qp0J1 LYS 11 HA -0.06 0.33 1.10 -0.75 4.32 4.93 2qp0J1 LYS 11 HB2 -0.09 -0.08 0.18 -0.04 1.87 1.84 2qp0J1 LYS 11 HB3 -0.15 0.07 0.03 -0.04 1.79 1.70 2qp0J1 LYS 11 HG2 -0.02 0.14 -0.00 -0.04 1.46 1.53 2qp0J1 LYS 11 HG3 -0.03 -0.05 -0.22 -0.04 1.46 1.12 2qp0J1 LYS 11 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 2qp0J1 LYS 11 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 2qp0J1 LYS 11 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 2qp0J1 LYS 11 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 2qp0J1 ALA 12 H -0.12 0.39 0.05 -0.55 8.40 8.18 2qp0J1 ALA 12 HA -0.38 0.37 0.70 -0.75 4.34 4.27 2qp0J1 ALA 12 HB3 -0.13 -0.06 -0.06 -0.04 1.41 1.13 2qp0J1 PHE 13 H -0.11 0.07 0.13 -0.55 8.34 7.88 2qp0J1 PHE 13 HA -0.03 0.38 0.98 -0.75 4.62 5.19 2qp0J1 PHE 13 HB2 -0.05 -0.04 0.06 -0.04 3.15 3.08 2qp0J1 PHE 13 HB3 -0.02 0.01 0.22 -0.04 3.06 3.23 2qp0J1 PHE 13 HD2 0.02 0.03 0.01 -0.04 7.28 7.30 2qp0J1 PHE 13 HE2 0.03 0.01 -0.04 -0.04 7.38 7.34 2qp0J1 PHE 13 HZ 0.03 -0.00 -0.05 -0.04 7.32 7.26 2qp0J1 ASP 14 H -0.36 0.04 -0.00 -0.55 8.40 7.53 2qp0J1 ASP 14 HA -0.48 0.12 0.50 -0.75 4.63 4.01 2qp0J1 ASP 14 HB2 -0.17 -0.09 0.05 -0.04 2.71 2.45 2qp0J1 ASP 14 HB3 -0.07 0.32 0.21 -0.04 2.70 3.12 2qp0J1 HIS 15 H 0.07 0.30 0.14 -0.55 8.41 8.39 2qp0J1 HIS 15 HA 0.05 0.02 0.39 -0.75 4.63 4.34 2qp0J1 HIS 15 HB2 0.11 0.08 0.08 -0.04 3.26 3.50 2qp0J1 HIS 15 HB3 0.31 0.06 0.14 -0.04 3.20 3.67 2qp0J1 HIS 15 HD2 0.04 0.03 -0.23 -0.04 6.97 6.77 2qp0J1 HIS 15 HE1 0.05 0.06 0.01 -0.04 7.75 7.83 2qp0J1 ARG 16 H -0.71 0.09 -0.36 -0.55 8.46 6.93 2qp0J1 ARG 16 HA -0.21 0.12 0.35 -0.75 4.34 3.84 2qp0J1 ARG 16 HB2 -0.25 -0.02 -0.02 -0.04 1.90 1.57 2qp0J1 ARG 16 HB3 -0.15 0.07 0.07 -0.04 1.80 1.75 2qp0J1 ARG 16 HG2 -0.27 0.04 0.02 -0.04 1.67 1.41 2qp0J1 ARG 16 HG3 -0.68 -0.06 0.02 -0.04 1.67 0.91 2qp0J1 ARG 16 HD2 -0.04 0.03 0.01 -0.04 3.22 3.17 2qp0J1 ARG 16 HD3 -0.10 0.01 0.01 -0.04 3.22 3.09 2qp0J1 LEU 17 H -0.14 0.44 -0.51 -0.55 8.37 7.62 2qp0J1 LEU 17 HA -0.05 0.23 0.94 -0.75 4.35 4.72 2qp0J1 LEU 17 HB2 -0.07 0.01 -0.09 -0.04 1.64 1.45 2qp0J1 LEU 17 HB3 -0.09 -0.03 0.13 -0.04 1.64 1.61 2qp0J1 LEU 17 HG -0.04 0.01 -0.03 -0.04 1.64 1.54 2qp0J1 LEU 17 HD13 -0.06 -0.03 -0.26 -0.04 0.93 0.53 2qp0J1 LEU 17 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.86 2qp0J1 ILE 18 H -0.08 0.37 0.14 -0.55 8.25 8.13 2qp0J1 ILE 18 HA -0.04 0.10 0.30 -0.75 4.18 3.78 2qp0J1 ILE 18 HB -0.05 -0.10 -0.05 -0.04 1.89 1.64 2qp0J1 ILE 18 HG12 0.04 0.08 -0.25 -0.04 1.49 1.32 2qp0J1 ILE 18 HG13 0.01 -0.01 -0.17 -0.04 1.21 1.00 2qp0J1 ILE 18 HG23 0.08 0.01 -0.07 -0.04 0.93 0.92 2qp0J1 ILE 18 HD13 -0.03 0.01 -0.39 -0.04 0.88 0.42 2qp0J1 ASP 19 H 0.02 0.38 -0.17 -0.55 8.40 8.09 2qp0J1 ASP 19 HA 0.03 0.06 0.49 -0.75 4.63 4.45 2qp0J1 ASP 19 HB2 0.08 0.32 0.10 -0.04 2.71 3.17 2qp0J1 ASP 19 HB3 0.05 0.01 -0.01 -0.04 2.70 2.71 2qp0J1 GLN 20 H -0.01 0.35 -0.61 -0.55 8.47 7.66 2qp0J1 GLN 20 HA 0.00 0.08 0.48 -0.75 4.36 4.17 2qp0J1 GLN 20 HB2 -0.02 0.23 0.20 -0.04 2.15 2.52 2qp0J1 GLN 20 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.91 2qp0J1 GLN 20 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.32 2qp0J1 GLN 20 HG3 -0.03 0.24 0.02 -0.04 2.39 2.59 2qp0J1 GLN 20 HE21 -0.02 -0.08 0.05 -0.04 6.97 6.88 2qp0J1 GLN 20 HE22 -0.03 0.10 0.12 -0.04 7.69 7.84 2qp0J1 ALA 21 H -0.01 0.31 -0.11 -0.55 8.40 8.04 2qp0J1 ALA 21 HA -0.01 0.10 0.57 -0.75 4.34 4.24 2qp0J1 ALA 21 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 2qp0J1 THR 22 H -0.00 0.39 -0.07 -0.55 8.28 8.04 2qp0J1 THR 22 HA 0.00 0.04 0.29 -0.75 4.39 3.97 2qp0J1 THR 22 HB 0.01 -0.02 -0.03 -0.04 4.32 4.24 2qp0J1 THR 22 HG23 0.01 0.14 0.03 -0.04 1.22 1.36 2qp0J1 ALA 23 H 0.01 0.32 -0.37 -0.55 8.40 7.81 2qp0J1 ALA 23 HA 0.00 0.01 0.38 -0.75 4.34 3.98 2qp0J1 ALA 23 HB3 0.01 0.04 0.05 -0.04 1.41 1.46 2qp0J1 GLU 24 H -0.00 0.24 -0.30 -0.55 8.60 8.00 2qp0J1 GLU 24 HA -0.00 -0.01 0.40 -0.75 4.29 3.92 2qp0J1 GLU 24 HB2 -0.00 0.05 0.19 -0.04 2.09 2.28 2qp0J1 GLU 24 HB3 -0.00 0.08 0.21 -0.04 1.99 2.23 2qp0J1 GLU 24 HG2 -0.00 -0.01 -0.11 -0.04 2.34 2.18 2qp0J1 GLU 24 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 2qp0J1 ILE 25 H -0.00 0.61 -0.04 -0.55 8.25 8.27 2qp0J1 ILE 25 HA -0.00 -0.00 0.35 -0.75 4.18 3.78 2qp0J1 ILE 25 HB -0.00 0.03 -0.01 -0.04 1.89 1.87 2qp0J1 ILE 25 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 2qp0J1 ILE 25 HG13 -0.00 0.19 0.04 -0.04 1.21 1.40 2qp0J1 ILE 25 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.82 2qp0J1 ILE 25 HD13 -0.01 -0.04 -0.20 -0.04 0.88 0.59 2qp0J1 VAL 26 H 0.00 0.63 -0.16 -0.55 8.24 8.16 2qp0J1 VAL 26 HA 0.00 0.00 0.28 -0.75 4.13 3.66 2qp0J1 VAL 26 HB 0.00 0.01 0.16 -0.04 2.12 2.25 2qp0J1 VAL 26 HG13 0.00 0.00 -0.19 -0.04 0.97 0.74 2qp0J1 VAL 26 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 2qp0J1 GLU 27 H 0.00 0.70 0.06 -0.55 8.60 8.82 2qp0J1 GLU 27 HA 0.00 -0.02 0.35 -0.75 4.29 3.87 2qp0J1 GLU 27 HB2 0.00 0.34 0.22 -0.04 2.09 2.61 2qp0J1 GLU 27 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 2qp0J1 GLU 27 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 2qp0J1 GLU 27 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 2qp0J1 THR 28 H -0.00 0.59 -0.11 -0.55 8.28 8.21 2qp0J1 THR 28 HA -0.00 -0.05 0.34 -0.75 4.39 3.93 2qp0J1 THR 28 HB -0.00 -0.03 -0.03 -0.04 4.32 4.22 2qp0J1 THR 28 HG23 -0.00 0.00 0.06 -0.04 1.22 1.24 2qp0J1 ALA 29 H -0.00 0.59 -0.18 -0.55 8.40 8.26 2qp0J1 ALA 29 HA -0.00 -0.06 0.34 -0.75 4.34 3.86 2qp0J1 ALA 29 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 2qp0J1 LYS 30 H 0.00 0.50 -0.33 -0.55 8.42 8.04 2qp0J1 LYS 30 HA 0.00 0.30 0.43 -0.75 4.32 4.30 2qp0J1 LYS 30 HB2 0.00 0.02 0.14 -0.04 1.87 1.99 2qp0J1 LYS 30 HB3 0.00 -0.06 -0.01 -0.04 1.79 1.67 2qp0J1 LYS 30 HG2 0.00 0.12 -0.17 -0.04 1.46 1.37 2qp0J1 LYS 30 HG3 0.00 0.17 -0.15 -0.04 1.46 1.44 2qp0J1 LYS 30 HD2 0.00 -0.12 -0.08 -0.04 1.69 1.45 2qp0J1 LYS 30 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2qp0J1 LYS 30 HE2 0.00 -0.15 -0.13 -0.04 2.99 2.67 2qp0J1 LYS 30 HE3 0.00 -0.09 -0.02 -0.04 2.99 2.84 2qp0J1 ARG 31 H 0.00 0.64 0.10 -0.55 8.46 8.64 2qp0J1 ARG 31 HA 0.00 -0.01 0.37 -0.75 4.34 3.94 2qp0J1 ARG 31 HB2 0.00 -0.09 0.16 -0.04 1.90 1.93 2qp0J1 ARG 31 HB3 0.00 -0.01 0.12 -0.04 1.80 1.87 2qp0J1 ARG 31 HG2 -0.00 0.26 0.12 -0.04 1.67 2.02 2qp0J1 ARG 31 HG3 -0.00 -0.03 -0.25 -0.04 1.67 1.35 2qp0J1 ARG 31 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 2qp0J1 ARG 31 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2qp0J1 THR 32 H -0.00 0.24 -1.28 -0.55 8.28 6.69 2qp0J1 THR 32 HA -0.00 0.12 0.92 -0.75 4.39 4.68 2qp0J1 THR 32 HB -0.00 0.03 0.01 -0.04 4.32 4.32 2qp0J1 THR 32 HG23 -0.00 -0.04 0.07 -0.04 1.22 1.21 2qp0J1 GLY 33 H -0.00 0.25 -0.26 -0.55 8.43 7.88 2qp0J1 GLY 33 HA2 0.00 -0.04 0.39 -0.51 4.01 3.85 2qp0J1 GLY 33 HA3 -0.00 -0.05 0.47 -0.51 4.01 3.92 2qp0J1 ALA 34 H -0.00 0.34 -0.53 -0.55 8.40 7.66 2qp0J1 ALA 34 HA -0.00 0.05 0.46 -0.75 4.34 4.09 2qp0J1 ALA 34 HB3 -0.00 0.12 0.09 -0.04 1.41 1.57 2qp0J1 GLN 35 H 0.00 0.11 0.22 -0.55 8.47 8.26 2qp0J1 GLN 35 HA 0.00 0.17 0.75 -0.75 4.36 4.53 2qp0J1 GLN 35 HB2 0.00 0.03 -0.05 -0.04 2.15 2.09 2qp0J1 GLN 35 HB3 0.00 -0.00 0.08 -0.04 2.02 2.05 2qp0J1 GLN 35 HG2 0.00 -0.01 0.00 -0.04 2.40 2.35 2qp0J1 GLN 35 HG3 0.00 0.06 0.17 -0.04 2.39 2.58 2qp0J1 GLN 35 HE21 0.00 -0.01 -0.11 -0.04 6.97 6.81 2qp0J1 GLN 35 HE22 0.00 -0.01 -0.17 -0.04 7.69 7.47 2qp0J1 VAL 36 H 0.00 0.07 0.10 -0.55 8.24 7.86 2qp0J1 VAL 36 HA 0.00 -0.25 0.48 -0.75 4.13 3.60 2qp0J1 VAL 36 HB 0.00 0.27 -0.22 -0.04 2.12 2.13 2qp0J1 VAL 36 HG13 0.00 -0.02 -0.35 -0.04 0.97 0.56 2qp0J1 VAL 36 HG23 0.00 -0.02 -0.32 -0.04 0.95 0.57 2qp0J1 ARG 37 H 0.00 0.25 0.21 -0.55 8.46 8.37 2qp0J1 ARG 37 HA 0.00 -0.00 0.38 -0.75 4.34 3.97 2qp0J1 ARG 37 HB2 0.00 -0.09 0.18 -0.04 1.90 1.95 2qp0J1 ARG 37 HB3 0.00 0.36 0.37 -0.04 1.80 2.49 2qp0J1 ARG 37 HG2 0.00 -0.03 0.08 -0.04 1.67 1.69 2qp0J1 ARG 37 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 2qp0J1 ARG 37 HD2 0.00 -0.04 0.01 -0.04 3.22 3.14 2qp0J1 ARG 37 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.07 2qp0J1 GLY 38 H 0.00 0.37 0.19 -0.55 8.43 8.45 2qp0J1 GLY 38 HA2 0.00 0.10 0.32 -0.51 4.01 3.92 2qp0J1 GLY 38 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 2qp0J1 PRO 39 HA 0.01 -0.06 0.60 -0.51 4.44 4.48 2qp0J1 PRO 39 HB2 0.01 0.02 -0.01 -0.04 2.28 2.25 2qp0J1 PRO 39 HB3 0.01 0.02 0.05 -0.04 2.02 2.05 2qp0J1 PRO 39 HG2 0.01 0.03 0.16 -0.04 2.03 2.18 2qp0J1 PRO 39 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2qp0J1 PRO 39 HD2 0.00 0.15 0.21 -0.04 3.68 4.01 2qp0J1 PRO 39 HD3 0.00 0.15 0.12 -0.04 3.65 3.88 2qp0J1 ILE 40 H 0.01 -0.09 0.35 -0.55 8.25 7.97 2qp0J1 ILE 40 HA 0.00 0.28 0.95 -0.75 4.18 4.66 2qp0J1 ILE 40 HB 0.00 -0.16 0.13 -0.04 1.89 1.82 2qp0J1 ILE 40 HG12 0.00 0.03 -0.00 -0.04 1.49 1.48 2qp0J1 ILE 40 HG13 0.00 0.11 -0.25 -0.04 1.21 1.03 2qp0J1 ILE 40 HG23 0.00 -0.01 0.01 -0.04 0.93 0.89 2qp0J1 ILE 40 HD13 0.00 -0.03 0.22 -0.04 0.88 1.03 2qp0J1 PRO 41 HA 0.01 0.19 0.73 -0.51 4.44 4.86 2qp0J1 PRO 41 HB2 -0.01 0.08 0.01 -0.04 2.28 2.32 2qp0J1 PRO 41 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 2qp0J1 PRO 41 HG2 -0.00 -0.15 0.15 -0.04 2.03 1.99 2qp0J1 PRO 41 HG3 -0.01 0.05 0.08 -0.04 2.03 2.12 2qp0J1 PRO 41 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 2qp0J1 PRO 41 HD3 0.00 0.23 0.19 -0.04 3.65 4.02 2qp0J1 LEU 42 H -0.00 0.01 0.01 -0.55 8.37 7.84 2qp0J1 LEU 42 HA -0.00 -0.01 0.33 -0.75 4.35 3.91 2qp0J1 LEU 42 HB2 0.01 0.18 -0.49 -0.04 1.64 1.30 2qp0J1 LEU 42 HB3 0.00 0.13 -0.06 -0.04 1.64 1.68 2qp0J1 LEU 42 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 2qp0J1 LEU 42 HD13 0.00 -0.03 -0.23 -0.04 0.93 0.63 2qp0J1 LEU 42 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 2qp0J1 PRO 43 HA -0.02 -0.02 0.41 -0.51 4.44 4.30 2qp0J1 PRO 43 HB2 -0.01 0.07 -0.06 -0.04 2.28 2.24 2qp0J1 PRO 43 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 2qp0J1 PRO 43 HG2 -0.00 0.06 0.04 -0.04 2.03 2.08 2qp0J1 PRO 43 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 2qp0J1 PRO 43 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 2qp0J1 PRO 43 HD3 -0.01 0.08 0.15 -0.04 3.65 3.84 2qp0J1 THR 44 H -0.04 0.06 0.15 -0.55 8.28 7.91 2qp0J1 THR 44 HA -0.01 0.31 0.80 -0.75 4.39 4.73 2qp0J1 THR 44 HB -0.09 -0.07 -0.01 -0.04 4.32 4.11 2qp0J1 THR 44 HG23 -0.07 0.05 -0.47 -0.04 1.22 0.69 2qp0J1 ARG 45 H 0.03 0.37 0.15 -0.55 8.46 8.46 2qp0J1 ARG 45 HA 0.00 0.11 0.72 -0.75 4.34 4.42 2qp0J1 ARG 45 HB2 0.05 0.06 0.27 -0.04 1.90 2.24 2qp0J1 ARG 45 HB3 0.03 -0.02 0.04 -0.04 1.80 1.81 2qp0J1 ARG 45 HG2 0.02 0.02 -0.12 -0.04 1.67 1.55 2qp0J1 ARG 45 HG3 0.03 0.04 0.03 -0.04 1.67 1.72 2qp0J1 ARG 45 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2qp0J1 ARG 45 HD3 0.01 0.01 -0.05 -0.04 3.22 3.14 2qp0J1 LYS 46 H -0.02 0.24 0.05 -0.55 8.42 8.13 2qp0J1 LYS 46 HA -0.01 0.17 0.71 -0.75 4.32 4.44 2qp0J1 LYS 46 HB2 -0.05 -0.01 -0.04 -0.04 1.87 1.73 2qp0J1 LYS 46 HB3 -0.03 -0.01 -0.07 -0.04 1.79 1.64 2qp0J1 LYS 46 HG2 -0.03 0.06 0.10 -0.04 1.46 1.55 2qp0J1 LYS 46 HG3 -0.05 -0.01 0.15 -0.04 1.46 1.51 2qp0J1 LYS 46 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 2qp0J1 LYS 46 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 2qp0J1 LYS 46 HE2 -0.03 0.03 0.03 -0.04 2.99 2.97 2qp0J1 LYS 46 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 2qp0J1 GLU 47 H -0.05 0.45 0.02 -0.55 8.60 8.48 2qp0J1 GLU 47 HA -0.18 0.03 0.44 -0.75 4.29 3.83 2qp0J1 GLU 47 HB2 -0.04 0.10 0.25 -0.04 2.09 2.36 2qp0J1 GLU 47 HB3 -0.38 0.03 0.01 -0.04 1.99 1.61 2qp0J1 GLU 47 HG2 0.21 0.02 0.03 -0.04 2.34 2.56 2qp0J1 GLU 47 HG3 0.08 0.01 0.03 -0.04 2.34 2.41 2qp0J1 ARG 48 H -0.32 0.17 0.29 -0.55 8.46 8.05 2qp0J1 ARG 48 HA -0.43 0.14 0.94 -0.75 4.34 4.24 2qp0J1 ARG 48 HB2 -0.15 -0.01 0.10 -0.04 1.90 1.79 2qp0J1 ARG 48 HB3 -0.14 -0.03 -0.10 -0.04 1.80 1.49 2qp0J1 ARG 48 HG2 -0.14 -0.07 -0.24 -0.04 1.67 1.18 2qp0J1 ARG 48 HG3 -0.12 0.17 -0.03 -0.04 1.67 1.65 2qp0J1 ARG 48 HD2 -0.08 -0.01 -0.12 -0.04 3.22 2.97 2qp0J1 ARG 48 HD3 -0.06 -0.02 -0.08 -0.04 3.22 3.01 2qp0J1 PHE 49 H -0.13 0.77 0.26 -0.55 8.34 8.68 2qp0J1 PHE 49 HA 0.01 0.12 1.01 -0.75 4.62 5.01 2qp0J1 PHE 49 HB2 0.11 0.00 0.16 -0.04 3.15 3.37 2qp0J1 PHE 49 HB3 0.05 0.02 0.01 -0.04 3.06 3.10 2qp0J1 PHE 49 HD2 0.04 0.04 -0.06 -0.04 7.28 7.25 2qp0J1 PHE 49 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 2qp0J1 PHE 49 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 2qp0J1 THR 50 H 0.10 0.18 0.15 -0.55 8.28 8.17 2qp0J1 THR 50 HA -0.07 0.18 0.75 -0.75 4.39 4.49 2qp0J1 THR 50 HB 0.01 0.01 0.09 -0.04 4.32 4.39 2qp0J1 THR 50 HG23 -0.03 -0.04 -0.23 -0.04 1.22 0.89 2qp0J1 VAL 51 H -0.06 0.63 0.26 -0.55 8.24 8.52 2qp0J1 VAL 51 HA 0.03 0.04 0.70 -0.75 4.13 4.15 2qp0J1 VAL 51 HB 0.10 0.03 -0.21 -0.04 2.12 2.00 2qp0J1 VAL 51 HG13 0.23 0.04 -0.04 -0.04 0.97 1.16 2qp0J1 VAL 51 HG23 0.06 0.05 -0.05 -0.04 0.95 0.97 2qp0J1 LEU 52 H 0.02 0.00 0.12 -0.55 8.37 7.96 2qp0J1 LEU 52 HA 0.01 -0.18 0.47 -0.75 4.35 3.90 2qp0J1 LEU 52 HB2 0.02 0.06 -0.01 -0.04 1.64 1.67 2qp0J1 LEU 52 HB3 0.01 0.10 0.03 -0.04 1.64 1.75 2qp0J1 LEU 52 HG 0.00 -0.02 0.09 -0.04 1.64 1.67 2qp0J1 LEU 52 HD13 0.01 0.02 0.11 -0.04 0.93 1.03 2qp0J1 LEU 52 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2qp0J1 ILE 53 H 0.02 -0.07 0.19 -0.55 8.25 7.83 2qp0J1 ILE 53 HA 0.07 0.18 0.67 -0.75 4.18 4.34 2qp0J1 ILE 53 HB 0.04 0.08 -0.06 -0.04 1.89 1.91 2qp0J1 ILE 53 HG12 0.04 0.01 -0.42 -0.04 1.49 1.08 2qp0J1 ILE 53 HG13 0.06 -0.01 -0.04 -0.04 1.21 1.18 2qp0J1 ILE 53 HG23 0.01 -0.06 0.05 -0.04 0.93 0.89 2qp0J1 ILE 53 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.84 2qp0J1 SER 54 H 0.02 -0.04 0.12 -0.55 8.46 8.01 2qp0J1 SER 54 HA 0.03 0.14 0.58 -0.75 4.49 4.48 2qp0J1 SER 54 HB2 0.02 -0.08 0.10 -0.04 3.95 3.95 2qp0J1 SER 54 HB3 0.02 -0.01 0.15 -0.04 3.93 4.05 2qp0J1 PRO 55 HA 0.05 -0.01 0.52 -0.51 4.44 4.49 2qp0J1 PRO 55 HB2 0.05 -0.02 0.02 -0.04 2.28 2.28 2qp0J1 PRO 55 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2qp0J1 PRO 55 HG2 0.04 0.02 0.15 -0.04 2.03 2.20 2qp0J1 PRO 55 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 2qp0J1 PRO 55 HD2 0.03 0.03 0.26 -0.04 3.68 3.96 2qp0J1 PRO 55 HD3 0.03 0.23 0.24 -0.04 3.65 4.11 2qp0J1 HIS 56 H 0.09 0.03 0.10 -0.55 8.41 8.08 2qp0J1 HIS 56 HA 0.00 -0.12 0.41 -0.75 4.63 4.17 2qp0J1 HIS 56 HB2 0.00 -0.04 -0.41 -0.04 3.26 2.77 2qp0J1 HIS 56 HB3 0.00 0.08 0.17 -0.04 3.20 3.41 2qp0J1 HIS 56 HD2 0.00 -0.00 -0.05 -0.04 6.97 6.87 2qp0J1 HIS 56 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71 2qp0J1 VAL 57 H -0.18 -0.00 0.07 -0.55 8.24 7.58 2qp0J1 VAL 57 HA -0.06 -0.06 0.30 -0.75 4.13 3.56 2qp0J1 VAL 57 HB -0.03 -0.02 -0.14 -0.04 2.12 1.90 2qp0J1 VAL 57 HG13 0.03 0.11 -0.16 -0.04 0.97 0.91 2qp0J1 VAL 57 HG23 -0.02 -0.09 0.11 -0.04 0.95 0.90 2qp0J1 ASN 58 H -0.01 0.03 0.13 -0.55 8.53 8.14 2qp0J1 ASN 58 HA 0.00 -0.03 0.34 -0.75 4.76 4.31 2qp0J1 ASN 58 HB2 0.01 0.50 0.34 -0.04 2.88 3.69 2qp0J1 ASN 58 HB3 0.01 -0.09 0.16 -0.04 2.79 2.83 2qp0J1 ASN 58 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 2qp0J1 ASN 58 HD22 0.01 -0.07 0.01 -0.04 7.74 7.64 2qp0J1 LYS 59 H -0.01 0.08 0.09 -0.55 8.42 8.02 2qp0J1 LYS 59 HA -0.01 0.12 0.39 -0.75 4.32 4.07 2qp0J1 LYS 59 HB2 -0.01 0.06 0.04 -0.04 1.87 1.91 2qp0J1 LYS 59 HB3 -0.01 0.01 0.08 -0.04 1.79 1.82 2qp0J1 LYS 59 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.46 2qp0J1 LYS 59 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.35 2qp0J1 LYS 59 HD2 -0.01 0.03 -0.12 -0.04 1.69 1.56 2qp0J1 LYS 59 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2qp0J1 LYS 59 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 2qp0J1 LYS 59 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2qp0J1 ASP 60 H -0.00 0.01 -0.25 -0.55 8.40 7.61 2qp0J1 ASP 60 HA -0.01 0.15 0.44 -0.75 4.63 4.46 2qp0J1 ASP 60 HB2 -0.00 -0.07 0.06 -0.04 2.71 2.66 2qp0J1 ASP 60 HB3 -0.00 0.07 0.18 -0.04 2.70 2.91 2qp0J1 ALA 61 H -0.00 0.19 -0.96 -0.55 8.40 7.08 2qp0J1 ALA 61 HA -0.00 0.16 0.84 -0.75 4.34 4.59 2qp0J1 ALA 61 HB3 0.01 -0.04 0.17 -0.04 1.41 1.51 2qp0J1 ARG 62 H -0.00 0.01 0.19 -0.55 8.46 8.11 2qp0J1 ARG 62 HA -0.01 -0.06 0.18 -0.75 4.34 3.70 2qp0J1 ARG 62 HB2 -0.03 0.18 -0.23 -0.04 1.90 1.78 2qp0J1 ARG 62 HB3 -0.03 -0.15 -0.05 -0.04 1.80 1.53 2qp0J1 ARG 62 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.63 2qp0J1 ARG 62 HG3 -0.01 0.03 -0.11 -0.04 1.67 1.53 2qp0J1 ARG 62 HD2 -0.01 -0.00 -0.07 -0.04 3.22 3.10 2qp0J1 ARG 62 HD3 -0.00 -0.10 -0.09 -0.04 3.22 2.99 2qp0J1 ASP 63 H -0.08 -0.04 0.01 -0.55 8.40 7.74 2qp0J1 ASP 63 HA -0.16 0.04 0.47 -0.75 4.63 4.22 2qp0J1 ASP 63 HB2 -0.05 0.15 -0.16 -0.04 2.71 2.62 2qp0J1 ASP 63 HB3 -0.16 0.05 -0.01 -0.04 2.70 2.54 2qp0J1 GLN 64 H -0.26 0.18 0.16 -0.55 8.47 8.00 2qp0J1 GLN 64 HA -0.27 0.43 1.19 -0.75 4.36 4.96 2qp0J1 GLN 64 HB2 -0.10 -0.00 -0.18 -0.04 2.15 1.82 2qp0J1 GLN 64 HB3 -0.10 -0.06 -0.10 -0.04 2.02 1.72 2qp0J1 GLN 64 HG2 -0.14 -0.03 0.19 -0.04 2.40 2.38 2qp0J1 GLN 64 HG3 -0.09 0.01 0.00 -0.04 2.39 2.28 2qp0J1 GLN 64 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.87 2qp0J1 GLN 64 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.60 2qp0J1 TYR 65 H -0.03 0.95 0.44 -0.55 8.29 9.10 2qp0J1 TYR 65 HA 0.01 0.12 0.94 -0.75 4.56 4.88 2qp0J1 TYR 65 HB2 0.11 -0.00 0.08 -0.04 3.06 3.21 2qp0J1 TYR 65 HB3 0.04 0.02 0.08 -0.04 2.98 3.08 2qp0J1 TYR 65 HD2 0.05 0.01 -0.02 -0.04 7.15 7.15 2qp0J1 TYR 65 HE2 0.02 0.01 -0.07 -0.04 6.85 6.77 2qp0J1 GLU 66 H 0.06 0.16 0.19 -0.55 8.60 8.46 2qp0J1 GLU 66 HA -0.23 0.35 1.20 -0.75 4.29 4.86 2qp0J1 GLU 66 HB2 -0.12 0.02 -0.22 -0.04 2.09 1.73 2qp0J1 GLU 66 HB3 -0.09 -0.05 -0.13 -0.04 1.99 1.68 2qp0J1 GLU 66 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2qp0J1 GLU 66 HG3 -0.01 -0.05 -0.26 -0.04 2.34 1.98 2qp0J1 ILE 67 H -0.16 0.57 0.09 -0.55 8.25 8.20 2qp0J1 ILE 67 HA -0.03 0.15 0.90 -0.75 4.18 4.44 2qp0J1 ILE 67 HB 0.02 -0.01 0.21 -0.04 1.89 2.07 2qp0J1 ILE 67 HG12 -0.03 0.07 -0.09 -0.04 1.49 1.39 2qp0J1 ILE 67 HG13 0.13 -0.02 -0.44 -0.04 1.21 0.84 2qp0J1 ILE 67 HG23 -0.21 -0.00 -0.09 -0.04 0.93 0.59 2qp0J1 ILE 67 HD13 0.12 -0.01 -0.05 -0.04 0.88 0.91 2qp0J1 ARG 68 H 0.07 0.17 0.02 -0.55 8.46 8.17 2qp0J1 ARG 68 HA 0.08 0.08 0.51 -0.75 4.34 4.26 2qp0J1 ARG 68 HB2 0.32 0.00 0.13 -0.04 1.90 2.31 2qp0J1 ARG 68 HB3 0.08 -0.01 -0.07 -0.04 1.80 1.76 2qp0J1 ARG 68 HG2 0.02 0.01 -0.08 -0.04 1.67 1.58 2qp0J1 ARG 68 HG3 0.07 0.01 -0.02 -0.04 1.67 1.68 2qp0J1 ARG 68 HD2 0.13 -0.00 0.00 -0.04 3.22 3.31 2qp0J1 ARG 68 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 2qp0J1 THR 69 H 0.16 0.50 0.30 -0.55 8.28 8.69 2qp0J1 THR 69 HA 0.43 0.23 0.92 -0.75 4.39 5.22 2qp0J1 THR 69 HB 0.15 -0.08 0.39 -0.04 4.32 4.73 2qp0J1 THR 69 HG23 0.11 0.04 0.09 -0.04 1.22 1.42 2qp0J1 HIS 70 H 0.54 0.11 -0.08 -0.55 8.41 8.43 2qp0J1 HIS 70 HA 0.04 0.08 0.33 -0.75 4.63 4.32 2qp0J1 HIS 70 HB2 0.03 -0.14 -0.13 -0.04 3.26 2.98 2qp0J1 HIS 70 HB3 0.04 0.05 0.10 -0.04 3.20 3.35 2qp0J1 HIS 70 HD2 0.14 0.03 0.02 -0.04 6.97 7.11 2qp0J1 HIS 70 HE1 0.10 0.09 -0.07 -0.04 7.75 7.83 2qp0J1 LEU 71 H 0.10 0.26 0.25 -0.55 8.37 8.44 2qp0J1 LEU 71 HA 0.03 0.35 0.67 -0.75 4.35 4.64 2qp0J1 LEU 71 HB2 0.01 -0.06 0.18 -0.04 1.64 1.72 2qp0J1 LEU 71 HB3 0.03 0.17 -0.07 -0.04 1.64 1.73 2qp0J1 LEU 71 HG 0.02 0.13 -0.26 -0.04 1.64 1.48 2qp0J1 LEU 71 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.78 2qp0J1 LEU 71 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 2qp0J1 ARG 72 H 0.01 0.31 0.43 -0.55 8.46 8.65 2qp0J1 ARG 72 HA 0.01 0.52 0.92 -0.75 4.34 5.04 2qp0J1 ARG 72 HB2 0.01 -0.05 0.07 -0.04 1.90 1.89 2qp0J1 ARG 72 HB3 0.01 -0.09 0.09 -0.04 1.80 1.76 2qp0J1 ARG 72 HG2 0.03 -0.13 -0.50 -0.04 1.67 1.04 2qp0J1 ARG 72 HG3 0.02 -0.07 -0.13 -0.04 1.67 1.46 2qp0J1 ARG 72 HD2 0.02 -0.09 -0.13 -0.04 3.22 2.97 2qp0J1 ARG 72 HD3 0.03 0.45 0.38 -0.04 3.22 4.04 2qp0J1 LEU 73 H 0.01 0.18 0.27 -0.55 8.37 8.28 2qp0J1 LEU 73 HA 0.00 0.13 0.80 -0.75 4.35 4.53 2qp0J1 LEU 73 HB2 0.00 0.00 0.04 -0.04 1.64 1.64 2qp0J1 LEU 73 HB3 0.00 0.04 0.08 -0.04 1.64 1.72 2qp0J1 LEU 73 HG 0.00 0.02 -0.07 -0.04 1.64 1.55 2qp0J1 LEU 73 HD13 0.00 -0.00 -0.19 -0.04 0.93 0.70 2qp0J1 LEU 73 HD23 0.00 0.01 -0.08 -0.04 0.89 0.79 2qp0J1 VAL 74 H 0.00 -0.04 0.23 -0.55 8.24 7.89 2qp0J1 VAL 74 HA 0.00 0.07 0.31 -0.75 4.13 3.76 2qp0J1 VAL 74 HB -0.00 0.14 0.52 -0.04 2.12 2.74 2qp0J1 VAL 74 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 2qp0J1 VAL 74 HG23 0.00 -0.04 -0.32 -0.04 0.95 0.55 2qp0J1 ASP 75 H -0.00 0.19 0.20 -0.55 8.40 8.24 2qp0J1 ASP 75 HA -0.00 0.42 0.28 -0.75 4.63 4.57 2qp0J1 ASP 75 HB2 0.00 -0.11 -0.40 -0.04 2.71 2.15 2qp0J1 ASP 75 HB3 0.00 0.09 0.20 -0.04 2.70 2.95 2qp0J1 ILE 76 H -0.00 0.38 0.22 -0.55 8.25 8.30 2qp0J1 ILE 76 HA 0.00 -0.02 1.04 -0.75 4.18 4.44 2qp0J1 ILE 76 HB -0.00 0.04 -0.02 -0.04 1.89 1.87 2qp0J1 ILE 76 HG12 -0.00 0.00 -0.03 -0.04 1.49 1.42 2qp0J1 ILE 76 HG13 -0.00 -0.02 0.14 -0.04 1.21 1.28 2qp0J1 ILE 76 HG23 -0.00 0.01 -0.19 -0.04 0.93 0.71 2qp0J1 ILE 76 HD13 -0.00 0.01 -0.36 -0.04 0.88 0.48 2qp0J1 VAL 77 H 0.00 -0.02 0.20 -0.55 8.24 7.87 2qp0J1 VAL 77 HA 0.00 0.37 0.82 -0.75 4.13 4.56 2qp0J1 VAL 77 HB 0.00 -0.05 -0.01 -0.04 2.12 2.03 2qp0J1 VAL 77 HG13 0.00 -0.01 0.08 -0.04 0.97 1.00 2qp0J1 VAL 77 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 2qp0J1 GLU 78 H -0.00 0.15 0.13 -0.55 8.60 8.33 2qp0J1 GLU 78 HA -0.00 0.04 0.30 -0.75 4.29 3.88 2qp0J1 GLU 78 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 2qp0J1 GLU 78 HB3 -0.00 0.03 0.15 -0.04 1.99 2.13 2qp0J1 GLU 78 HG2 0.00 -0.09 -0.19 -0.04 2.34 2.02 2qp0J1 GLU 78 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 2qp0J1 PRO 79 HA -0.00 0.05 0.38 -0.51 4.44 4.36 2qp0J1 PRO 79 HB2 -0.00 0.01 -0.05 -0.04 2.28 2.20 2qp0J1 PRO 79 HB3 -0.00 0.07 -0.06 -0.04 2.02 2.00 2qp0J1 PRO 79 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.05 2qp0J1 PRO 79 HG3 -0.00 0.09 0.01 -0.04 2.03 2.09 2qp0J1 PRO 79 HD2 -0.00 -0.00 0.13 -0.04 3.68 3.77 2qp0J1 PRO 79 HD3 -0.00 0.17 -0.05 -0.04 3.65 3.74 2qp0J1 THR 80 H -0.00 0.20 0.23 -0.55 8.28 8.16 2qp0J1 THR 80 HA -0.00 0.04 0.41 -0.75 4.39 4.09 2qp0J1 THR 80 HB -0.00 -0.21 0.06 -0.04 4.32 4.13 2qp0J1 THR 80 HG23 -0.00 0.05 0.10 -0.04 1.22 1.33 2qp0J1 GLU 81 H -0.00 0.16 0.16 -0.55 8.60 8.37 2qp0J1 GLU 81 HA -0.00 0.08 0.37 -0.75 4.29 3.99 2qp0J1 GLU 81 HB2 -0.00 0.04 0.16 -0.04 2.09 2.25 2qp0J1 GLU 81 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.04 2qp0J1 GLU 81 HG2 -0.00 -0.01 0.10 -0.04 2.34 2.39 2qp0J1 GLU 81 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 2qp0J1 LYS 82 H -0.00 0.10 -0.44 -0.55 8.42 7.52 2qp0J1 LYS 82 HA -0.00 0.07 0.60 -0.75 4.32 4.23 2qp0J1 LYS 82 HB2 -0.00 0.09 0.15 -0.04 1.87 2.07 2qp0J1 LYS 82 HB3 -0.00 0.01 0.16 -0.04 1.79 1.91 2qp0J1 LYS 82 HG2 -0.00 0.05 0.02 -0.04 1.46 1.49 2qp0J1 LYS 82 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.40 2qp0J1 LYS 82 HD2 -0.00 -0.17 -0.13 -0.04 1.69 1.35 2qp0J1 LYS 82 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 2qp0J1 LYS 82 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2qp0J1 LYS 82 HE3 -0.00 0.05 -0.00 -0.04 2.99 2.99 2qp0J1 THR 83 H -0.00 0.28 -0.15 -0.55 8.28 7.86 2qp0J1 THR 83 HA -0.00 0.14 0.91 -0.75 4.39 4.69 2qp0J1 THR 83 HB -0.00 0.13 -0.06 -0.04 4.32 4.36 2qp0J1 THR 83 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 2qp0J1 VAL 84 H -0.00 0.24 0.17 -0.55 8.24 8.10 2qp0J1 VAL 84 HA -0.00 0.12 0.34 -0.75 4.13 3.83 2qp0J1 VAL 84 HB -0.00 0.01 0.06 -0.04 2.12 2.14 2qp0J1 VAL 84 HG13 -0.00 0.01 0.12 -0.04 0.97 1.05 2qp0J1 VAL 84 HG23 -0.00 0.03 0.12 -0.04 0.95 1.05 2qp0J1 ASP 85 H -0.00 -0.28 -1.10 -0.55 8.40 6.48 2qp0J1 ASP 85 HA -0.00 0.21 0.74 -0.75 4.63 4.83 2qp0J1 ASP 85 HB2 -0.00 0.04 -0.18 -0.04 2.71 2.53 2qp0J1 ASP 85 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.72 2qp0J1 ALA 86 H -0.00 -0.07 -0.20 -0.55 8.40 7.58 2qp0J1 ALA 86 HA -0.00 0.07 0.33 -0.75 4.34 3.99 2qp0J1 ALA 86 HB3 -0.00 0.05 0.10 -0.04 1.41 1.51 2qp0J1 LEU 87 H -0.00 0.34 -0.32 -0.55 8.37 7.85 2qp0J1 LEU 87 HA -0.00 0.15 0.75 -0.75 4.35 4.49 2qp0J1 LEU 87 HB2 -0.00 0.12 0.02 -0.04 1.64 1.74 2qp0J1 LEU 87 HB3 -0.00 0.00 -0.01 -0.04 1.64 1.58 2qp0J1 LEU 87 HG -0.00 -0.01 0.02 -0.04 1.64 1.60 2qp0J1 LEU 87 HD13 -0.00 0.02 -0.18 -0.04 0.93 0.73 2qp0J1 LEU 87 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2qp0J1 MET 88 H -0.00 0.39 -0.45 -0.55 8.47 7.86 2qp0J1 MET 88 HA -0.00 0.11 0.48 -0.75 4.52 4.35 2qp0J1 MET 88 HB2 -0.00 0.13 0.15 -0.04 2.15 2.39 2qp0J1 MET 88 HB3 -0.00 -0.03 0.12 -0.04 2.03 2.08 2qp0J1 MET 88 HG2 -0.00 0.07 0.10 -0.04 2.63 2.75 2qp0J1 MET 88 HG3 -0.00 -0.02 0.02 -0.04 2.56 2.52 2qp0J1 MET 88 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 2qp0J1 ARG 89 H -0.00 0.13 -0.58 -0.55 8.46 7.45 2qp0J1 ARG 89 HA -0.00 0.18 0.74 -0.75 4.34 4.50 2qp0J1 ARG 89 HB2 -0.00 0.14 0.01 -0.04 1.90 2.01 2qp0J1 ARG 89 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.70 2qp0J1 ARG 89 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.56 2qp0J1 ARG 89 HG3 -0.00 0.01 -0.11 -0.04 1.67 1.53 2qp0J1 ARG 89 HD2 -0.00 0.12 -0.03 -0.04 3.22 3.27 2qp0J1 ARG 89 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.07 2qp0J1 LEU 90 H -0.00 0.16 -0.25 -0.55 8.37 7.73 2qp0J1 LEU 90 HA -0.01 0.09 0.42 -0.75 4.35 4.10 2qp0J1 LEU 90 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 2qp0J1 LEU 90 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.61 2qp0J1 LEU 90 HG -0.00 -0.02 0.14 -0.04 1.64 1.71 2qp0J1 LEU 90 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2qp0J1 LEU 90 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2qp0J1 ASP 91 H -0.01 0.15 -1.10 -0.55 8.40 6.90 2qp0J1 ASP 91 HA -0.01 0.11 0.34 -0.75 4.63 4.31 2qp0J1 ASP 91 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 2qp0J1 ASP 91 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.65 2qp0J1 LEU 92 H -0.01 0.70 -0.37 -0.55 8.37 8.14 2qp0J1 LEU 92 HA -0.01 0.13 0.66 -0.75 4.35 4.38 2qp0J1 LEU 92 HB2 -0.01 0.05 -0.01 -0.04 1.64 1.63 2qp0J1 LEU 92 HB3 -0.01 -0.17 0.09 -0.04 1.64 1.51 2qp0J1 LEU 92 HG -0.01 -0.03 -0.04 -0.04 1.64 1.53 2qp0J1 LEU 92 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2qp0J1 LEU 92 HD23 -0.01 -0.02 -0.23 -0.04 0.89 0.59 2qp0J1 ALA 93 H -0.01 0.07 0.08 -0.55 8.40 8.00 2qp0J1 ALA 93 HA -0.02 -0.06 0.44 -0.75 4.34 3.95 2qp0J1 ALA 93 HB3 -0.03 0.06 0.06 -0.04 1.41 1.47 2qp0J1 ALA 94 H -0.01 0.10 0.11 -0.55 8.40 8.05 2qp0J1 ALA 94 HA -0.01 0.24 0.42 -0.75 4.34 4.23 2qp0J1 ALA 94 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 2qp0J1 GLY 95 H -0.03 -0.13 -0.50 -0.55 8.43 7.23 2qp0J1 GLY 95 HA2 -0.02 0.21 0.72 -0.51 4.01 4.41 2qp0J1 GLY 95 HA3 -0.03 -0.11 0.23 -0.51 4.01 3.58 2qp0J1 VAL 96 H -0.05 0.12 -0.12 -0.55 8.24 7.64 2qp0J1 VAL 96 HA -0.12 0.36 0.72 -0.75 4.13 4.34 2qp0J1 VAL 96 HB -0.05 -0.01 0.00 -0.04 2.12 2.02 2qp0J1 VAL 96 HG13 -0.05 -0.09 -0.06 -0.04 0.97 0.73 2qp0J1 VAL 96 HG23 -0.03 0.08 0.08 -0.04 0.95 1.04 2qp0J1 ASP 97 H -0.09 0.16 0.39 -0.55 8.40 8.32 2qp0J1 ASP 97 HA -0.04 0.19 0.87 -0.75 4.63 4.90 2qp0J1 ASP 97 HB2 -0.09 0.09 0.05 -0.04 2.71 2.72 2qp0J1 ASP 97 HB3 -0.05 -0.07 0.03 -0.04 2.70 2.56 2qp0J1 VAL 98 H -0.02 0.19 0.14 -0.55 8.24 8.00 2qp0J1 VAL 98 HA -0.02 0.33 1.10 -0.75 4.13 4.78 2qp0J1 VAL 98 HB -0.01 -0.08 0.03 -0.04 2.12 2.02 2qp0J1 VAL 98 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.81 2qp0J1 VAL 98 HG23 -0.01 0.01 0.11 -0.04 0.95 1.03 2qp0J1 GLN 99 H -0.01 0.53 0.16 -0.55 8.47 8.60 2qp0J1 GLN 99 HA -0.01 0.22 0.85 -0.75 4.36 4.67 2qp0J1 GLN 99 HB2 -0.01 -0.04 0.15 -0.04 2.15 2.21 2qp0J1 GLN 99 HB3 -0.00 -0.02 0.19 -0.04 2.02 2.14 2qp0J1 GLN 99 HG2 -0.00 0.04 -0.04 -0.04 2.40 2.35 2qp0J1 GLN 99 HG3 -0.01 -0.00 -0.22 -0.04 2.39 2.12 2qp0J1 GLN 99 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 2qp0J1 GLN 99 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 2qp0J1 ILE 100 H -0.01 0.09 -0.38 -0.55 8.25 7.40 2qp0J1 ILE 100 HA -0.00 0.26 0.33 -0.75 4.18 4.02 2qp0J1 ILE 100 HB -0.00 0.02 0.00 -0.04 1.89 1.87 2qp0J1 ILE 100 HG12 -0.00 0.01 -0.02 -0.04 1.49 1.44 2qp0J1 ILE 100 HG13 -0.01 -0.08 -0.04 -0.04 1.21 1.04 2qp0J1 ILE 100 HG23 -0.00 0.05 0.11 -0.04 0.93 1.04 2qp0J1 ILE 100 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 2qp0J1 SER 101 H -0.00 0.42 0.31 -0.55 8.46 8.65 2qp0J1 SER 101 HA -0.00 0.09 0.40 -0.75 4.49 4.23 2qp0J1 SER 101 HB2 -0.00 0.26 -0.26 -0.04 3.95 3.91 2qp0J1 SER 101 HB3 0.00 -0.07 -0.02 -0.04 3.93 3.80 2qp0J1 LEU 102 H 0.00 0.15 0.07 -0.55 8.37 8.04 2qp0J1 LEU 102 HA -0.00 0.29 0.43 -0.75 4.35 4.32 2qp0J1 LEU 102 HB2 0.00 0.00 0.10 -0.04 1.64 1.70 2qp0J1 LEU 102 HB3 0.00 0.07 0.08 -0.04 1.64 1.76 2qp0J1 LEU 102 HG 0.00 -0.05 0.09 -0.04 1.64 1.64 2qp0J1 LEU 102 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2qp0J1 LEU 102 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82