============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 19 0.840 119.908 107.378 -85.078 -99.200 -91.000 PHE 20 1.000 118.283 112.663 -79.324 -99.200 -91.000 TRP 37 1.040 133.262 121.887 -82.925 -99.200 -91.000 TRP6 37 1.020 134.636 123.812 -82.861 -99.200 -91.000 HIS 66 0.900 94.255 115.269 -75.699 -99.200 -91.000 PHE 68 1.000 99.571 107.679 -69.629 -99.200 -91.000 PHE 72 1.000 95.927 103.752 -61.216 -99.200 -91.000 TRP 96 1.040 89.416 113.279 -48.417 -99.200 -91.000 TRP6 96 1.020 89.334 112.542 -50.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qp0N1 ALA 1 HA -0.02 -0.01 0.11 -0.75 4.34 3.66 2qp0N1 ALA 1 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 2qp0N1 LYS 2 H -0.01 0.09 0.05 -0.55 8.42 8.00 2qp0N1 LYS 2 HA -0.01 -0.01 0.43 -0.75 4.32 3.97 2qp0N1 LYS 2 HB2 -0.01 0.06 -0.05 -0.04 1.87 1.83 2qp0N1 LYS 2 HB3 -0.02 0.24 0.11 -0.04 1.79 2.08 2qp0N1 LYS 2 HG2 -0.01 -0.26 -0.01 -0.04 1.46 1.14 2qp0N1 LYS 2 HG3 -0.01 0.04 0.06 -0.04 1.46 1.50 2qp0N1 LYS 2 HD2 -0.02 0.04 0.04 -0.04 1.69 1.71 2qp0N1 LYS 2 HD3 -0.01 0.01 0.03 -0.04 1.68 1.66 2qp0N1 LYS 2 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 2qp0N1 LYS 2 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 2qp0N1 GLN 3 H -0.01 0.15 0.09 -0.55 8.47 8.15 2qp0N1 GLN 3 HA -0.01 0.09 0.27 -0.75 4.36 3.95 2qp0N1 GLN 3 HB2 -0.01 -0.04 0.15 -0.04 2.15 2.21 2qp0N1 GLN 3 HB3 -0.01 0.06 -0.06 -0.04 2.02 1.97 2qp0N1 GLN 3 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 2qp0N1 GLN 3 HG3 -0.01 0.04 0.04 -0.04 2.39 2.42 2qp0N1 GLN 3 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2qp0N1 GLN 3 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68 2qp0N1 SER 4 H -0.01 -0.00 -0.38 -0.55 8.46 7.52 2qp0N1 SER 4 HA -0.01 0.05 0.37 -0.75 4.49 4.14 2qp0N1 SER 4 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 2qp0N1 SER 4 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.92 2qp0N1 MET 5 H -0.02 0.21 0.04 -0.55 8.47 8.16 2qp0N1 MET 5 HA -0.03 -0.03 0.46 -0.75 4.52 4.17 2qp0N1 MET 5 HB2 -0.03 0.42 0.30 -0.04 2.15 2.80 2qp0N1 MET 5 HB3 -0.04 -0.02 0.03 -0.04 2.03 1.96 2qp0N1 MET 5 HG2 -0.02 -0.10 0.10 -0.04 2.63 2.56 2qp0N1 MET 5 HG3 -0.03 0.02 0.05 -0.04 2.56 2.56 2qp0N1 MET 5 HE3 -0.04 0.00 0.03 -0.04 2.10 2.05 2qp0N1 LYS 6 H -0.03 0.43 -0.18 -0.55 8.42 8.09 2qp0N1 LYS 6 HA -0.04 0.02 0.30 -0.75 4.32 3.85 2qp0N1 LYS 6 HB2 -0.02 0.10 0.05 -0.04 1.87 1.96 2qp0N1 LYS 6 HB3 -0.02 0.00 -0.02 -0.04 1.79 1.71 2qp0N1 LYS 6 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.38 2qp0N1 LYS 6 HG3 -0.02 -0.04 -0.46 -0.04 1.46 0.90 2qp0N1 LYS 6 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 2qp0N1 LYS 6 HD3 -0.02 0.15 -0.00 -0.04 1.68 1.77 2qp0N1 LYS 6 HE2 -0.01 0.16 0.02 -0.04 2.99 3.12 2qp0N1 LYS 6 HE3 -0.02 -0.22 0.03 -0.04 2.99 2.74 2qp0N1 ALA 7 H -0.02 0.50 -0.40 -0.55 8.40 7.93 2qp0N1 ALA 7 HA -0.02 -0.05 0.39 -0.75 4.34 3.90 2qp0N1 ALA 7 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 2qp0N1 ARG 8 H -0.03 0.38 -0.03 -0.55 8.46 8.22 2qp0N1 ARG 8 HA -0.03 -0.04 0.38 -0.75 4.34 3.89 2qp0N1 ARG 8 HB2 -0.04 0.10 0.27 -0.04 1.90 2.19 2qp0N1 ARG 8 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.75 2qp0N1 ARG 8 HG2 -0.03 -0.05 0.08 -0.04 1.67 1.63 2qp0N1 ARG 8 HG3 -0.03 0.08 0.15 -0.04 1.67 1.84 2qp0N1 ARG 8 HD2 -0.04 0.01 0.07 -0.04 3.22 3.23 2qp0N1 ARG 8 HD3 -0.03 -0.00 0.04 -0.04 3.22 3.18 2qp0N1 GLU 9 H -0.04 0.28 -0.02 -0.55 8.60 8.27 2qp0N1 GLU 9 HA -0.05 -0.05 0.34 -0.75 4.29 3.77 2qp0N1 GLU 9 HB2 -0.06 -0.00 0.08 -0.04 2.09 2.07 2qp0N1 GLU 9 HB3 -0.05 0.07 0.13 -0.04 1.99 2.10 2qp0N1 GLU 9 HG2 -0.08 0.25 -0.08 -0.04 2.34 2.39 2qp0N1 GLU 9 HG3 -0.06 -0.02 -0.14 -0.04 2.34 2.07 2qp0N1 VAL 10 H -0.04 0.42 -0.11 -0.55 8.24 7.96 2qp0N1 VAL 10 HA -0.03 -0.02 0.39 -0.75 4.13 3.72 2qp0N1 VAL 10 HB -0.02 0.08 0.21 -0.04 2.12 2.34 2qp0N1 VAL 10 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.82 2qp0N1 VAL 10 HG23 -0.02 0.04 0.07 -0.04 0.95 1.00 2qp0N1 LYS 11 H -0.03 0.54 0.11 -0.55 8.42 8.49 2qp0N1 LYS 11 HA -0.02 -0.08 0.44 -0.75 4.32 3.90 2qp0N1 LYS 11 HB2 -0.03 0.13 0.18 -0.04 1.87 2.10 2qp0N1 LYS 11 HB3 -0.03 -0.08 0.04 -0.04 1.79 1.67 2qp0N1 LYS 11 HG2 -0.02 0.17 0.17 -0.04 1.46 1.74 2qp0N1 LYS 11 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.37 2qp0N1 LYS 11 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 2qp0N1 LYS 11 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.61 2qp0N1 LYS 11 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2qp0N1 LYS 11 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 2qp0N1 ARG 12 H -0.04 0.99 -0.05 -0.55 8.46 8.81 2qp0N1 ARG 12 HA -0.06 -0.09 0.32 -0.75 4.34 3.75 2qp0N1 ARG 12 HB2 -0.05 0.19 0.05 -0.04 1.90 2.05 2qp0N1 ARG 12 HB3 -0.06 -0.00 -0.02 -0.04 1.80 1.67 2qp0N1 ARG 12 HG2 -0.06 -0.08 0.05 -0.04 1.67 1.55 2qp0N1 ARG 12 HG3 -0.05 -0.05 -0.14 -0.04 1.67 1.39 2qp0N1 ARG 12 HD2 -0.05 -0.08 -0.03 -0.04 3.22 3.01 2qp0N1 ARG 12 HD3 -0.06 0.14 0.04 -0.04 3.22 3.30 2qp0N1 VAL 13 H -0.04 0.55 -0.35 -0.55 8.24 7.85 2qp0N1 VAL 13 HA -0.05 0.04 0.61 -0.75 4.13 3.98 2qp0N1 VAL 13 HB -0.03 0.23 0.25 -0.04 2.12 2.53 2qp0N1 VAL 13 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.71 2qp0N1 VAL 13 HG23 -0.04 -0.00 0.00 -0.04 0.95 0.87 2qp0N1 ALA 14 H -0.02 0.50 0.17 -0.55 8.40 8.50 2qp0N1 ALA 14 HA 0.00 -0.04 0.33 -0.75 4.34 3.88 2qp0N1 ALA 14 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2qp0N1 LEU 15 H -0.04 0.48 -0.58 -0.55 8.37 7.68 2qp0N1 LEU 15 HA -0.04 0.00 0.33 -0.75 4.35 3.89 2qp0N1 LEU 15 HB2 -0.11 0.12 -0.02 -0.04 1.64 1.59 2qp0N1 LEU 15 HB3 -0.17 -0.10 -0.02 -0.04 1.64 1.31 2qp0N1 LEU 15 HG -0.07 0.41 -0.05 -0.04 1.64 1.90 2qp0N1 LEU 15 HD13 -0.10 -0.03 -0.10 -0.04 0.93 0.66 2qp0N1 LEU 15 HD23 -0.06 -0.06 -0.06 -0.04 0.89 0.67 2qp0N1 ALA 16 H -0.06 0.45 0.02 -0.55 8.40 8.26 2qp0N1 ALA 16 HA 0.04 -0.01 0.53 -0.75 4.34 4.15 2qp0N1 ALA 16 HB3 -0.06 0.02 -0.01 -0.04 1.41 1.32 2qp0N1 ASP 17 H 0.03 0.42 -0.44 -0.55 8.40 7.85 2qp0N1 ASP 17 HA 0.06 -0.04 0.36 -0.75 4.63 4.26 2qp0N1 ASP 17 HB2 0.03 0.29 0.09 -0.04 2.71 3.09 2qp0N1 ASP 17 HB3 0.04 -0.06 0.10 -0.04 2.70 2.74 2qp0N1 LYS 18 H 0.13 0.58 -0.57 -0.55 8.42 8.01 2qp0N1 LYS 18 HA 0.11 0.13 0.89 -0.75 4.32 4.70 2qp0N1 LYS 18 HB2 0.28 0.03 0.07 -0.04 1.87 2.21 2qp0N1 LYS 18 HB3 0.15 -0.09 0.15 -0.04 1.79 1.96 2qp0N1 LYS 18 HG2 0.07 -0.05 -0.18 -0.04 1.46 1.26 2qp0N1 LYS 18 HG3 0.07 0.42 0.04 -0.04 1.46 1.95 2qp0N1 LYS 18 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.64 2qp0N1 LYS 18 HD3 0.07 -0.07 -0.01 -0.04 1.68 1.63 2qp0N1 LYS 18 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 2qp0N1 LYS 18 HE3 0.02 -0.01 -0.23 -0.04 2.99 2.72 2qp0N1 TYR 19 H 0.27 0.38 -0.06 -0.55 8.29 8.33 2qp0N1 TYR 19 HA 0.07 0.22 0.91 -0.75 4.56 5.01 2qp0N1 TYR 19 HB2 0.15 0.07 0.16 -0.04 3.06 3.40 2qp0N1 TYR 19 HB3 0.27 -0.06 0.16 -0.04 2.98 3.31 2qp0N1 TYR 19 HD2 0.09 -0.05 -0.40 -0.04 7.15 6.74 2qp0N1 TYR 19 HE2 0.04 -0.00 -0.05 -0.04 6.85 6.80 2qp0N1 PHE 20 H 0.68 0.31 0.23 -0.55 8.34 9.00 2qp0N1 PHE 20 HA 0.07 -0.08 0.30 -0.75 4.62 4.16 2qp0N1 PHE 20 HB2 0.06 0.14 0.25 -0.04 3.15 3.56 2qp0N1 PHE 20 HB3 0.04 0.01 0.03 -0.04 3.06 3.10 2qp0N1 PHE 20 HD2 0.08 -0.05 0.10 -0.04 7.28 7.36 2qp0N1 PHE 20 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.36 2qp0N1 PHE 20 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 2qp0N1 ALA 21 H 0.20 0.43 -0.30 -0.55 8.40 8.18 2qp0N1 ALA 21 HA 0.09 -0.00 0.32 -0.75 4.34 3.99 2qp0N1 ALA 21 HB3 0.07 0.02 -0.01 -0.04 1.41 1.45 2qp0N1 LYS 22 H 0.05 0.67 -0.27 -0.55 8.42 8.31 2qp0N1 LYS 22 HA 0.00 0.15 0.86 -0.75 4.32 4.58 2qp0N1 LYS 22 HB2 0.00 0.04 -0.06 -0.04 1.87 1.81 2qp0N1 LYS 22 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.73 2qp0N1 LYS 22 HG2 -0.00 -0.02 0.10 -0.04 1.46 1.49 2qp0N1 LYS 22 HG3 0.01 0.04 -0.14 -0.04 1.46 1.33 2qp0N1 LYS 22 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2qp0N1 LYS 22 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 2qp0N1 LYS 22 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 2qp0N1 LYS 22 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 2qp0N1 ARG 23 H 0.00 0.23 0.03 -0.55 8.46 8.17 2qp0N1 ARG 23 HA -0.09 0.17 0.96 -0.75 4.34 4.63 2qp0N1 ARG 23 HB2 -0.02 -0.09 -0.35 -0.04 1.90 1.40 2qp0N1 ARG 23 HB3 -0.10 -0.00 0.08 -0.04 1.80 1.74 2qp0N1 ARG 23 HG2 -0.10 0.05 -0.13 -0.04 1.67 1.45 2qp0N1 ARG 23 HG3 -0.10 0.09 -0.19 -0.04 1.67 1.42 2qp0N1 ARG 23 HD2 -0.48 -0.02 0.02 -0.04 3.22 2.69 2qp0N1 ARG 23 HD3 -0.19 -0.01 0.00 -0.04 3.22 2.98 2qp0N1 ALA 24 H -0.10 0.82 0.19 -0.55 8.40 8.76 2qp0N1 ALA 24 HA -0.76 0.08 0.57 -0.75 4.34 3.47 2qp0N1 ALA 24 HB3 -0.04 -0.00 0.15 -0.04 1.41 1.48 2qp0N1 GLU 25 H -0.12 0.04 -0.94 -0.55 8.60 7.03 2qp0N1 GLU 25 HA -0.05 0.18 0.65 -0.75 4.29 4.32 2qp0N1 GLU 25 HB2 -0.04 -0.00 -0.11 -0.04 2.09 1.90 2qp0N1 GLU 25 HB3 -0.03 0.05 -0.04 -0.04 1.99 1.93 2qp0N1 GLU 25 HG2 -0.07 -0.13 -0.16 -0.04 2.34 1.94 2qp0N1 GLU 25 HG3 -0.04 0.09 -0.03 -0.04 2.34 2.32 2qp0N1 LEU 26 H -0.08 0.19 -0.03 -0.55 8.37 7.91 2qp0N1 LEU 26 HA -0.02 -0.05 0.27 -0.75 4.35 3.79 2qp0N1 LEU 26 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.63 2qp0N1 LEU 26 HB3 -0.05 0.05 0.14 -0.04 1.64 1.73 2qp0N1 LEU 26 HG -0.02 -0.01 -0.46 -0.04 1.64 1.11 2qp0N1 LEU 26 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 2qp0N1 LEU 26 HD23 -0.12 -0.07 -0.01 -0.04 0.89 0.64 2qp0N1 LYS 27 H -0.10 0.08 -0.71 -0.55 8.42 7.14 2qp0N1 LYS 27 HA -0.01 0.07 0.21 -0.75 4.32 3.83 2qp0N1 LYS 27 HB2 -0.01 0.06 -0.01 -0.04 1.87 1.87 2qp0N1 LYS 27 HB3 -0.07 0.02 -0.01 -0.04 1.79 1.68 2qp0N1 LYS 27 HG2 -0.21 -0.03 -0.09 -0.04 1.46 1.08 2qp0N1 LYS 27 HG3 -0.09 0.04 -0.41 -0.04 1.46 0.95 2qp0N1 LYS 27 HD2 -0.02 0.27 0.12 -0.04 1.69 2.01 2qp0N1 LYS 27 HD3 -0.01 -0.21 0.10 -0.04 1.68 1.52 2qp0N1 LYS 27 HE2 0.04 0.01 0.00 -0.04 2.99 2.99 2qp0N1 LYS 27 HE3 0.05 -0.01 0.04 -0.04 2.99 3.03 2qp0N1 ALA 28 H -0.02 0.14 -0.03 -0.55 8.40 7.94 2qp0N1 ALA 28 HA 0.01 0.02 0.25 -0.75 4.34 3.87 2qp0N1 ALA 28 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 2qp0N1 ILE 29 H -0.01 0.33 -0.90 -0.55 8.25 7.11 2qp0N1 ILE 29 HA -0.00 0.21 0.54 -0.75 4.18 4.17 2qp0N1 ILE 29 HB -0.01 -0.12 -0.04 -0.04 1.89 1.68 2qp0N1 ILE 29 HG12 -0.01 0.01 -0.10 -0.04 1.49 1.35 2qp0N1 ILE 29 HG13 -0.02 0.20 -0.09 -0.04 1.21 1.26 2qp0N1 ILE 29 HG23 -0.02 0.01 -0.00 -0.04 0.93 0.88 2qp0N1 ILE 29 HD13 -0.02 -0.05 -0.15 -0.04 0.88 0.61 2qp0N1 ILE 30 H -0.00 0.02 0.04 -0.55 8.25 7.76 2qp0N1 ILE 30 HA 0.01 -0.02 0.19 -0.75 4.18 3.60 2qp0N1 ILE 30 HB 0.05 0.03 0.05 -0.04 1.89 1.98 2qp0N1 ILE 30 HG12 -0.05 -0.00 0.04 -0.04 1.49 1.44 2qp0N1 ILE 30 HG13 -0.02 -0.03 0.11 -0.04 1.21 1.23 2qp0N1 ILE 30 HG23 0.04 -0.03 -0.05 -0.04 0.93 0.85 2qp0N1 ILE 30 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.83 2qp0N1 SER 31 H 0.04 1.09 -0.15 -0.55 8.46 8.89 2qp0N1 SER 31 HA 0.12 -0.06 0.55 -0.75 4.49 4.34 2qp0N1 SER 31 HB2 0.03 -0.04 -0.28 -0.04 3.95 3.62 2qp0N1 SER 31 HB3 0.02 -0.08 0.08 -0.04 3.93 3.91 2qp0N1 ASP 32 H 0.06 0.51 -0.75 -0.55 8.40 7.67 2qp0N1 ASP 32 HA 0.05 -0.16 0.41 -0.75 4.63 4.18 2qp0N1 ASP 32 HB2 0.03 0.03 -0.25 -0.04 2.71 2.48 2qp0N1 ASP 32 HB3 0.02 0.18 -0.04 -0.04 2.70 2.82 2qp0N1 VAL 33 H 0.02 0.65 0.20 -0.55 8.24 8.56 2qp0N1 VAL 33 HA 0.02 0.11 1.14 -0.75 4.13 4.64 2qp0N1 VAL 33 HB 0.01 -0.04 0.30 -0.04 2.12 2.34 2qp0N1 VAL 33 HG13 0.01 -0.03 0.01 -0.04 0.97 0.91 2qp0N1 VAL 33 HG23 0.01 0.04 -0.01 -0.04 0.95 0.95 2qp0N1 ASN 34 H 0.02 0.28 -0.03 -0.55 8.53 8.25 2qp0N1 ASN 34 HA -0.03 0.03 0.33 -0.75 4.76 4.34 2qp0N1 ASN 34 HB2 -0.01 0.03 -0.67 -0.04 2.88 2.18 2qp0N1 ASN 34 HB3 -0.05 -0.16 -0.01 -0.04 2.79 2.54 2qp0N1 ASN 34 HD21 -0.13 -0.02 -0.03 -0.04 7.03 6.80 2qp0N1 ASN 34 HD22 -0.19 -0.13 0.01 -0.04 7.74 7.39 2qp0N1 ALA 35 H -0.12 0.11 -0.11 -0.55 8.40 7.73 2qp0N1 ALA 35 HA -0.14 0.01 0.23 -0.75 4.34 3.68 2qp0N1 ALA 35 HB3 -0.40 0.09 0.22 -0.04 1.41 1.28 2qp0N1 ARG 40 HA 0.11 0.03 0.03 -0.75 4.34 3.75 2qp0N1 ARG 40 HB2 0.07 0.23 -0.18 -0.04 1.90 1.97 2qp0N1 ARG 40 HB3 0.08 -0.25 -15.95 -0.04 1.80 -14.36 2qp0N1 ARG 40 HG2 0.10 0.07 -0.25 -0.04 1.67 1.54 2qp0N1 ARG 40 HG3 0.21 -0.13 -0.38 -0.04 1.67 1.33 2qp0N1 ARG 40 HD2 0.07 0.16 -0.06 -0.04 3.22 3.35 2qp0N1 ARG 40 HD3 0.07 -0.04 -0.10 -0.04 3.22 3.11 2qp0N1 TRP 41 H 0.21 0.14 -0.03 -0.55 7.97 7.74 2qp0N1 TRP 41 HA -0.00 0.01 0.57 -0.75 4.62 4.44 2qp0N1 TRP 41 HB2 -0.01 0.18 -0.24 -0.04 3.23 3.12 2qp0N1 TRP 41 HB3 -0.01 -0.12 0.05 -0.04 3.23 3.11 2qp0N1 TRP 41 HD1 -0.01 0.01 -0.09 -0.04 7.22 7.09 2qp0N1 TRP 41 HE1 -0.01 0.03 -0.02 -0.04 10.20 10.17 2qp0N1 TRP 41 HE3 -0.00 0.24 0.25 -0.04 7.59 8.03 2qp0N1 TRP 41 HZ2 -0.00 0.01 0.02 -0.04 7.44 7.43 2qp0N1 TRP 41 HZ3 -0.00 0.03 0.06 -0.04 7.13 7.17 2qp0N1 TRP 41 HH2 -0.00 0.01 0.04 -0.04 7.19 7.19 2qp0N1 ASN 42 H -0.17 0.23 0.08 -0.55 8.53 8.12 2qp0N1 ASN 42 HA -0.08 0.11 0.39 -0.75 4.76 4.43 2qp0N1 ASN 42 HB2 -0.14 0.07 0.11 -0.04 2.88 2.88 2qp0N1 ASN 42 HB3 -0.33 -0.03 0.09 -0.04 2.79 2.49 2qp0N1 ASN 42 HD21 -0.07 0.05 -0.08 -0.04 7.03 6.89 2qp0N1 ASN 42 HD22 -0.10 -0.11 0.14 -0.04 7.74 7.64 2qp0N1 ALA 43 H -0.86 0.10 -0.20 -0.55 8.40 6.90 2qp0N1 ALA 43 HA -0.25 0.05 0.31 -0.75 4.34 3.69 2qp0N1 ALA 43 HB3 -0.61 0.02 0.02 -0.04 1.41 0.81 2qp0N1 VAL 44 H -0.06 0.47 -0.61 -0.55 8.24 7.49 2qp0N1 VAL 44 HA 0.06 0.08 0.51 -0.75 4.13 4.03 2qp0N1 VAL 44 HB 0.13 0.15 -0.01 -0.04 2.12 2.34 2qp0N1 VAL 44 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.78 2qp0N1 VAL 44 HG23 0.37 -0.04 -0.14 -0.04 0.95 1.10 2qp0N1 LEU 45 H -0.00 0.29 0.09 -0.55 8.37 8.20 2qp0N1 LEU 45 HA 0.01 0.02 0.34 -0.75 4.35 3.97 2qp0N1 LEU 45 HB2 -0.02 -0.04 0.19 -0.04 1.64 1.73 2qp0N1 LEU 45 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.57 2qp0N1 LEU 45 HG 0.02 0.15 0.07 -0.04 1.64 1.85 2qp0N1 LEU 45 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 2qp0N1 LEU 45 HD23 0.02 -0.02 0.06 -0.04 0.89 0.91 2qp0N1 LYS 46 H -0.04 0.28 -0.69 -0.55 8.42 7.42 2qp0N1 LYS 46 HA -0.02 0.08 0.61 -0.75 4.32 4.24 2qp0N1 LYS 46 HB2 -0.05 0.07 0.10 -0.04 1.87 1.94 2qp0N1 LYS 46 HB3 -0.04 -0.03 -0.00 -0.04 1.79 1.68 2qp0N1 LYS 46 HG2 -0.06 -0.03 -0.08 -0.04 1.46 1.26 2qp0N1 LYS 46 HG3 -0.09 0.29 -0.15 -0.04 1.46 1.46 2qp0N1 LYS 46 HD2 -0.10 0.02 -0.04 -0.04 1.69 1.53 2qp0N1 LYS 46 HD3 -0.07 -0.00 -0.05 -0.04 1.68 1.52 2qp0N1 LYS 46 HE2 -0.18 -0.12 -0.37 -0.04 2.99 2.28 2qp0N1 LYS 46 HE3 -0.15 -0.02 -0.09 -0.04 2.99 2.70 2qp0N1 LEU 47 H -0.01 0.35 0.02 -0.55 8.37 8.18 2qp0N1 LEU 47 HA 0.01 0.08 0.45 -0.75 4.35 4.14 2qp0N1 LEU 47 HB2 0.01 0.05 0.20 -0.04 1.64 1.86 2qp0N1 LEU 47 HB3 0.02 0.00 0.18 -0.04 1.64 1.80 2qp0N1 LEU 47 HG 0.02 0.02 0.09 -0.04 1.64 1.74 2qp0N1 LEU 47 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2qp0N1 LEU 47 HD23 0.02 -0.02 0.04 -0.04 0.89 0.90 2qp0N1 GLN 48 H 0.02 0.22 -1.09 -0.55 8.47 7.07 2qp0N1 GLN 48 HA 0.03 0.12 0.77 -0.75 4.36 4.53 2qp0N1 GLN 48 HB2 0.01 -0.12 -0.03 -0.04 2.15 1.97 2qp0N1 GLN 48 HB3 0.02 0.28 -0.09 -0.04 2.02 2.19 2qp0N1 GLN 48 HG2 0.03 0.03 0.04 -0.04 2.40 2.45 2qp0N1 GLN 48 HG3 0.03 -0.05 0.05 -0.04 2.39 2.37 2qp0N1 GLN 48 HE21 0.12 -0.06 -0.08 -0.04 6.97 6.91 2qp0N1 GLN 48 HE22 0.02 -0.01 -0.08 -0.04 7.69 7.58 2qp0N1 THR 49 H 0.03 0.25 0.06 -0.55 8.28 8.08 2qp0N1 THR 49 HA 0.07 -0.08 0.42 -0.75 4.39 4.05 2qp0N1 THR 49 HB 0.03 0.02 0.14 -0.04 4.32 4.47 2qp0N1 THR 49 HG23 0.03 -0.02 -0.00 -0.04 1.22 1.19 2qp0N1 LEU 50 H 0.09 -0.02 0.26 -0.55 8.37 8.16 2qp0N1 LEU 50 HA 0.04 0.05 0.40 -0.75 4.35 4.09 2qp0N1 LEU 50 HB2 0.13 -0.05 -0.10 -0.04 1.64 1.57 2qp0N1 LEU 50 HB3 0.07 0.01 0.09 -0.04 1.64 1.78 2qp0N1 LEU 50 HG 0.10 0.21 -0.85 -0.04 1.64 1.06 2qp0N1 LEU 50 HD13 0.20 -0.04 -0.04 -0.04 0.93 1.01 2qp0N1 LEU 50 HD23 0.06 0.07 -0.25 -0.04 0.89 0.73 2qp0N1 PRO 51 HA -0.20 0.16 0.57 -0.51 4.44 4.46 2qp0N1 PRO 51 HB2 -0.04 -0.05 -0.11 -0.04 2.28 2.04 2qp0N1 PRO 51 HB3 0.05 0.07 0.07 -0.04 2.02 2.17 2qp0N1 PRO 51 HG2 0.21 -0.06 0.06 -0.04 2.03 2.20 2qp0N1 PRO 51 HG3 0.57 0.10 0.03 -0.04 2.03 2.70 2qp0N1 PRO 51 HD2 0.15 -0.20 0.38 -0.04 3.68 3.97 2qp0N1 PRO 51 HD3 0.23 0.28 0.18 -0.04 3.65 4.31 2qp0N1 ARG 52 H 0.04 0.10 -0.05 -0.55 8.46 8.00 2qp0N1 ARG 52 HA -0.02 0.05 0.32 -0.75 4.34 3.94 2qp0N1 ARG 52 HB2 -0.02 0.02 -0.32 -0.04 1.90 1.55 2qp0N1 ARG 52 HB3 -0.05 -0.07 0.18 -0.04 1.80 1.82 2qp0N1 ARG 52 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.59 2qp0N1 ARG 52 HG3 -0.03 0.04 -0.07 -0.04 1.67 1.57 2qp0N1 ARG 52 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2qp0N1 ARG 52 HD3 0.00 -0.07 0.03 -0.04 3.22 3.14 2qp0N1 ASP 53 H -0.08 0.30 0.43 -0.55 8.40 8.50 2qp0N1 ASP 53 HA -0.10 0.11 0.52 -0.75 4.63 4.41 2qp0N1 ASP 53 HB2 -0.09 0.04 0.21 -0.04 2.71 2.83 2qp0N1 ASP 53 HB3 -0.09 0.05 0.10 -0.04 2.70 2.72 2qp0N1 SER 54 H -0.17 0.32 -0.60 -0.55 8.46 7.47 2qp0N1 SER 54 HA -0.16 0.07 0.44 -0.75 4.49 4.08 2qp0N1 SER 54 HB2 -0.30 0.05 -0.06 -0.04 3.95 3.59 2qp0N1 SER 54 HB3 -0.21 -0.11 -0.05 -0.04 3.93 3.51 2qp0N1 SER 55 H -0.27 0.33 -1.09 -0.55 8.46 6.89 2qp0N1 SER 55 HA -1.21 0.07 0.91 -0.75 4.49 3.51 2qp0N1 SER 55 HB2 -0.24 0.20 0.05 -0.04 3.95 3.91 2qp0N1 SER 55 HB3 -0.39 -0.03 0.04 -0.04 3.93 3.51 2qp0N1 PRO 56 HA -0.10 0.08 0.45 -0.51 4.44 4.37 2qp0N1 PRO 56 HB2 -0.02 -0.09 0.18 -0.04 2.28 2.31 2qp0N1 PRO 56 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 2qp0N1 PRO 56 HG2 -0.01 0.05 -0.05 -0.04 2.03 1.98 2qp0N1 PRO 56 HG3 0.05 0.05 0.06 -0.04 2.03 2.15 2qp0N1 PRO 56 HD2 -0.44 0.09 0.20 -0.04 3.68 3.49 2qp0N1 PRO 56 HD3 -0.30 0.12 0.17 -0.04 3.65 3.60 2qp0N1 SER 57 H -0.03 0.11 0.16 -0.55 8.46 8.15 2qp0N1 SER 57 HA -0.01 -0.01 0.36 -0.75 4.49 4.07 2qp0N1 SER 57 HB2 -0.02 0.17 -0.18 -0.04 3.95 3.89 2qp0N1 SER 57 HB3 -0.01 0.00 0.20 -0.04 3.93 4.08 2qp0N1 ARG 58 H -0.06 -0.03 -0.55 -0.55 8.46 7.28 2qp0N1 ARG 58 HA -0.04 0.16 0.83 -0.75 4.34 4.54 2qp0N1 ARG 58 HB2 -0.07 0.19 -0.15 -0.04 1.90 1.83 2qp0N1 ARG 58 HB3 -0.08 0.10 0.07 -0.04 1.80 1.84 2qp0N1 ARG 58 HG2 -0.05 -0.08 0.16 -0.04 1.67 1.66 2qp0N1 ARG 58 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 2qp0N1 ARG 58 HD2 -0.06 0.07 -0.05 -0.04 3.22 3.14 2qp0N1 ARG 58 HD3 -0.07 0.00 0.05 -0.04 3.22 3.17 2qp0N1 GLN 59 H -0.04 0.01 0.02 -0.55 8.47 7.91 2qp0N1 GLN 59 HA -0.06 0.26 0.93 -0.75 4.36 4.74 2qp0N1 GLN 59 HB2 -0.05 -0.06 0.06 -0.04 2.15 2.06 2qp0N1 GLN 59 HB3 -0.06 -0.09 0.06 -0.04 2.02 1.89 2qp0N1 GLN 59 HG2 -0.05 0.04 -0.04 -0.04 2.40 2.31 2qp0N1 GLN 59 HG3 -0.06 0.15 -0.13 -0.04 2.39 2.30 2qp0N1 GLN 59 HE21 -0.07 -0.02 -0.09 -0.04 6.97 6.74 2qp0N1 GLN 59 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.54 2qp0N1 ARG 60 H -0.08 0.20 0.05 -0.55 8.46 8.08 2qp0N1 ARG 60 HA -0.07 0.21 0.85 -0.75 4.34 4.57 2qp0N1 ARG 60 HB2 -0.10 0.05 0.19 -0.04 1.90 2.00 2qp0N1 ARG 60 HB3 -0.07 0.02 -0.07 -0.04 1.80 1.63 2qp0N1 ARG 60 HG2 -0.08 -0.04 -0.02 -0.04 1.67 1.49 2qp0N1 ARG 60 HG3 -0.11 0.08 -0.23 -0.04 1.67 1.36 2qp0N1 ARG 60 HD2 -0.10 -0.03 0.02 -0.04 3.22 3.07 2qp0N1 ARG 60 HD3 -0.08 -0.02 -0.02 -0.04 3.22 3.06 2qp0N1 ASN 61 H -0.12 0.03 -0.19 -0.55 8.53 7.70 2qp0N1 ASN 61 HA -0.19 0.01 0.33 -0.75 4.76 4.15 2qp0N1 ASN 61 HB2 -0.98 0.11 -0.11 -0.04 2.88 1.85 2qp0N1 ASN 61 HB3 -0.28 -0.04 -0.05 -0.04 2.79 2.37 2qp0N1 ASN 61 HD21 -0.02 0.02 -0.18 -0.04 7.03 6.81 2qp0N1 ASN 61 HD22 -0.06 -0.01 -0.19 -0.04 7.74 7.44 2qp0N1 ARG 62 H -0.47 0.08 0.22 -0.55 8.46 7.74 2qp0N1 ARG 62 HA -0.19 0.18 0.16 -0.75 4.34 3.74 2qp0N1 ARG 62 HB2 -0.12 0.16 0.22 -0.04 1.90 2.13 2qp0N1 ARG 62 HB3 -0.09 -0.24 -0.04 -0.04 1.80 1.39 2qp0N1 ARG 62 HG2 -0.12 0.05 -0.18 -0.04 1.67 1.38 2qp0N1 ARG 62 HG3 -0.14 -0.22 -1.02 -0.04 1.67 0.25 2qp0N1 ARG 62 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.03 2qp0N1 ARG 62 HD3 -0.07 0.07 -0.01 -0.04 3.22 3.17 2qp0N1 CYS 63 H -0.03 0.13 0.01 -0.55 8.50 8.06 2qp0N1 CYS 63 HA 0.15 0.19 0.28 -0.75 4.58 4.46 2qp0N1 CYS 63 HB2 0.15 -0.30 0.18 -0.04 2.97 2.95 2qp0N1 CYS 63 HB3 0.06 0.17 0.24 -0.04 2.97 3.39 2qp0N1 ARG 64 H 0.10 0.11 0.15 -0.55 8.46 8.27 2qp0N1 ARG 64 HA 0.03 0.16 0.37 -0.75 4.34 4.14 2qp0N1 ARG 64 HB2 0.05 -0.23 0.10 -0.04 1.90 1.78 2qp0N1 ARG 64 HB3 0.04 0.03 0.02 -0.04 1.80 1.84 2qp0N1 ARG 64 HG2 0.11 0.04 -0.15 -0.04 1.67 1.64 2qp0N1 ARG 64 HG3 0.07 -0.01 -0.04 -0.04 1.67 1.65 2qp0N1 ARG 64 HD2 0.09 0.03 0.04 -0.04 3.22 3.34 2qp0N1 ARG 64 HD3 0.06 -0.02 0.02 -0.04 3.22 3.23 2qp0N1 GLN 65 H 0.04 -0.06 -0.05 -0.55 8.47 7.86 2qp0N1 GLN 65 HA 0.01 0.13 0.42 -0.75 4.36 4.17 2qp0N1 GLN 65 HB2 0.02 -0.27 0.19 -0.04 2.15 2.06 2qp0N1 GLN 65 HB3 0.01 0.03 0.03 -0.04 2.02 2.06 2qp0N1 GLN 65 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 2qp0N1 GLN 65 HG3 0.02 0.07 -0.00 -0.04 2.39 2.43 2qp0N1 GLN 65 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 2qp0N1 GLN 65 HE22 0.02 0.06 -0.01 -0.04 7.69 7.72 2qp0N1 THR 66 H 0.02 -0.03 0.02 -0.55 8.28 7.74 2qp0N1 THR 66 HA 0.00 0.09 0.48 -0.75 4.39 4.21 2qp0N1 THR 66 HB 0.01 0.06 0.07 -0.04 4.32 4.42 2qp0N1 THR 66 HG23 0.02 0.01 0.06 -0.04 1.22 1.26 2qp0N1 GLY 67 H -0.01 0.11 0.12 -0.55 8.43 8.10 2qp0N1 GLY 67 HA2 -0.05 0.31 0.22 -0.51 4.01 3.99 2qp0N1 GLY 67 HA3 -0.04 0.02 0.30 -0.51 4.01 3.78 2qp0N1 ARG 68 H -0.01 -0.06 -1.17 -0.55 8.46 6.67 2qp0N1 ARG 68 HA -0.02 0.06 0.32 -0.75 4.34 3.94 2qp0N1 ARG 68 HB2 0.02 -0.11 0.10 -0.04 1.90 1.88 2qp0N1 ARG 68 HB3 0.04 0.01 0.19 -0.04 1.80 2.00 2qp0N1 ARG 68 HG2 0.05 -0.02 -0.04 -0.04 1.67 1.62 2qp0N1 ARG 68 HG3 0.03 0.01 0.05 -0.04 1.67 1.71 2qp0N1 ARG 68 HD2 0.05 -0.12 0.07 -0.04 3.22 3.17 2qp0N1 ARG 68 HD3 0.07 0.10 0.08 -0.04 3.22 3.43 2qp0N1 PRO 69 HA -0.14 0.19 0.52 -0.51 4.44 4.51 2qp0N1 PRO 69 HB2 -0.37 -0.03 0.04 -0.04 2.28 1.88 2qp0N1 PRO 69 HB3 -0.16 0.06 0.15 -0.04 2.02 2.02 2qp0N1 PRO 69 HG2 -0.29 -0.08 0.08 -0.04 2.03 1.70 2qp0N1 PRO 69 HG3 -0.17 0.03 0.07 -0.04 2.03 1.92 2qp0N1 PRO 69 HD2 -0.06 -0.03 0.20 -0.04 3.68 3.75 2qp0N1 PRO 69 HD3 -0.08 0.24 0.13 -0.04 3.65 3.90 2qp0N1 HIS 70 H -0.02 0.01 -0.25 -0.55 8.41 7.61 2qp0N1 HIS 70 HA 0.03 0.23 0.89 -0.75 4.63 5.02 2qp0N1 HIS 70 HB2 0.02 -0.02 0.01 -0.04 3.26 3.23 2qp0N1 HIS 70 HB3 0.02 -0.09 0.11 -0.04 3.20 3.19 2qp0N1 HIS 70 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.90 2qp0N1 HIS 70 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 2qp0N1 GLY 71 H 0.15 0.13 0.12 -0.55 8.43 8.29 2qp0N1 GLY 71 HA2 0.08 0.06 0.42 -0.51 4.01 4.06 2qp0N1 GLY 71 HA3 0.09 -0.05 0.44 -0.51 4.01 3.98 2qp0N1 PHE 72 H 0.17 0.14 0.07 -0.55 8.34 8.17 2qp0N1 PHE 72 HA 0.02 0.23 0.83 -0.75 4.62 4.94 2qp0N1 PHE 72 HB2 0.02 0.15 -0.29 -0.04 3.15 2.99 2qp0N1 PHE 72 HB3 0.01 -0.03 -0.10 -0.04 3.06 2.90 2qp0N1 PHE 72 HD2 0.01 0.02 -0.24 -0.04 7.28 7.03 2qp0N1 PHE 72 HE2 0.02 0.11 -0.28 -0.04 7.38 7.19 2qp0N1 PHE 72 HZ 0.02 0.16 -0.15 -0.04 7.32 7.31 2qp0N1 LEU 73 H -1.56 0.29 -0.17 -0.55 8.37 6.38 2qp0N1 LEU 73 HA -0.42 0.14 0.66 -0.75 4.35 3.97 2qp0N1 LEU 73 HB2 -0.34 0.00 0.06 -0.04 1.64 1.31 2qp0N1 LEU 73 HB3 -0.48 -0.05 0.04 -0.04 1.64 1.12 2qp0N1 LEU 73 HG -0.14 -0.06 -0.58 -0.04 1.64 0.82 2qp0N1 LEU 73 HD13 -0.20 -0.00 -0.12 -0.04 0.93 0.56 2qp0N1 LEU 73 HD23 -0.18 0.08 0.05 -0.04 0.89 0.80 2qp0N1 ARG 74 H -0.55 0.17 -0.07 -0.55 8.46 7.45 2qp0N1 ARG 74 HA -0.15 0.07 0.27 -0.75 4.34 3.77 2qp0N1 ARG 74 HB2 -0.13 -0.13 0.05 -0.04 1.90 1.64 2qp0N1 ARG 74 HB3 -0.02 0.09 -0.02 -0.04 1.80 1.81 2qp0N1 ARG 74 HG2 -0.05 -0.06 0.05 -0.04 1.67 1.56 2qp0N1 ARG 74 HG3 -0.04 0.02 0.01 -0.04 1.67 1.62 2qp0N1 ARG 74 HD2 0.08 0.05 -0.01 -0.04 3.22 3.30 2qp0N1 ARG 74 HD3 0.18 -0.00 -0.01 -0.04 3.22 3.34 2qp0N1 LYS 75 H -0.22 -0.05 -0.31 -0.55 8.42 7.29 2qp0N1 LYS 75 HA -0.01 0.06 0.30 -0.75 4.32 3.91 2qp0N1 LYS 75 HB2 -0.14 -0.02 0.08 -0.04 1.87 1.75 2qp0N1 LYS 75 HB3 -0.32 -0.17 0.15 -0.04 1.79 1.41 2qp0N1 LYS 75 HG2 0.36 0.02 -0.04 -0.04 1.46 1.75 2qp0N1 LYS 75 HG3 0.08 0.04 -0.03 -0.04 1.46 1.51 2qp0N1 LYS 75 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 2qp0N1 LYS 75 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2qp0N1 LYS 75 HE2 0.15 0.04 -0.02 -0.04 2.99 3.12 2qp0N1 LYS 75 HE3 0.06 0.01 -0.02 -0.04 2.99 2.99 2qp0N1 PHE 76 H -0.04 0.01 0.07 -0.55 8.34 7.83 2qp0N1 PHE 76 HA -0.03 0.06 0.36 -0.75 4.62 4.26 2qp0N1 PHE 76 HB2 -0.08 -0.04 0.10 -0.04 3.15 3.09 2qp0N1 PHE 76 HB3 -0.02 -0.04 0.01 -0.04 3.06 2.97 2qp0N1 PHE 76 HD2 -0.03 -0.04 0.02 -0.04 7.28 7.18 2qp0N1 PHE 76 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 2qp0N1 PHE 76 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 2qp0N1 GLY 77 H -0.04 0.29 -0.35 -0.55 8.43 7.78 2qp0N1 GLY 77 HA2 0.30 0.09 0.19 -0.51 4.01 4.08 2qp0N1 GLY 77 HA3 0.17 0.20 0.81 -0.51 4.01 4.68 2qp0N1 LEU 78 H 0.17 0.06 -0.23 -0.55 8.37 7.82 2qp0N1 LEU 78 HA 0.17 0.03 0.86 -0.75 4.35 4.66 2qp0N1 LEU 78 HB2 0.14 0.05 -0.08 -0.04 1.64 1.71 2qp0N1 LEU 78 HB3 0.11 -0.07 -0.10 -0.04 1.64 1.55 2qp0N1 LEU 78 HG 0.08 -0.13 0.02 -0.04 1.64 1.56 2qp0N1 LEU 78 HD13 0.07 0.05 -0.20 -0.04 0.93 0.80 2qp0N1 LEU 78 HD23 0.05 -0.02 -0.28 -0.04 0.89 0.59 2qp0N1 SER 79 H 0.13 0.01 0.21 -0.55 8.46 8.26 2qp0N1 SER 79 HA 0.19 0.37 0.82 -0.75 4.49 5.12 2qp0N1 SER 79 HB2 0.10 0.08 0.26 -0.04 3.95 4.34 2qp0N1 SER 79 HB3 0.12 0.18 0.21 -0.04 3.93 4.41 2qp0N1 ARG 80 H 0.09 0.54 0.15 -0.55 8.46 8.69 2qp0N1 ARG 80 HA 0.04 0.07 0.28 -0.75 4.34 3.98 2qp0N1 ARG 80 HB2 0.04 0.04 0.09 -0.04 1.90 2.02 2qp0N1 ARG 80 HB3 0.05 0.01 0.17 -0.04 1.80 1.99 2qp0N1 ARG 80 HG2 0.04 0.00 -0.41 -0.04 1.67 1.26 2qp0N1 ARG 80 HG3 0.03 0.02 -0.08 -0.04 1.67 1.60 2qp0N1 ARG 80 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 2qp0N1 ARG 80 HD3 0.03 -0.02 0.01 -0.04 3.22 3.21 2qp0N1 ILE 81 H 0.06 0.10 -0.24 -0.55 8.25 7.62 2qp0N1 ILE 81 HA 0.04 0.15 0.56 -0.75 4.18 4.17 2qp0N1 ILE 81 HB 0.03 0.04 -0.02 -0.04 1.89 1.90 2qp0N1 ILE 81 HG12 0.04 0.08 0.04 -0.04 1.49 1.61 2qp0N1 ILE 81 HG13 0.05 -0.08 0.08 -0.04 1.21 1.22 2qp0N1 ILE 81 HG23 0.03 0.02 0.02 -0.04 0.93 0.96 2qp0N1 ILE 81 HD13 0.04 -0.08 0.06 -0.04 0.88 0.86 2qp0N1 LYS 82 H 0.06 0.09 -0.03 -0.55 8.42 7.98 2qp0N1 LYS 82 HA 0.04 0.10 0.55 -0.75 4.32 4.26 2qp0N1 LYS 82 HB2 0.07 -0.14 0.22 -0.04 1.87 1.98 2qp0N1 LYS 82 HB3 0.05 0.06 0.03 -0.04 1.79 1.89 2qp0N1 LYS 82 HG2 0.04 -0.01 0.09 -0.04 1.46 1.54 2qp0N1 LYS 82 HG3 0.04 -0.09 0.11 -0.04 1.46 1.48 2qp0N1 LYS 82 HD2 0.03 0.05 0.06 -0.04 1.69 1.78 2qp0N1 LYS 82 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 2qp0N1 LYS 82 HE2 0.02 0.07 0.00 -0.04 2.99 3.04 2qp0N1 LYS 82 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 2qp0N1 VAL 83 H 0.08 0.90 -0.15 -0.55 8.24 8.53 2qp0N1 VAL 83 HA 0.11 0.02 0.27 -0.75 4.13 3.77 2qp0N1 VAL 83 HB 0.10 0.12 -0.12 -0.04 2.12 2.18 2qp0N1 VAL 83 HG13 0.32 -0.00 -0.15 -0.04 0.97 1.10 2qp0N1 VAL 83 HG23 0.14 -0.00 -0.41 -0.04 0.95 0.64 2qp0N1 ARG 84 H 0.06 0.24 -0.59 -0.55 8.46 7.62 2qp0N1 ARG 84 HA 0.05 0.06 0.53 -0.75 4.34 4.23 2qp0N1 ARG 84 HB2 0.04 0.09 0.11 -0.04 1.90 2.11 2qp0N1 ARG 84 HB3 0.04 0.12 0.18 -0.04 1.80 2.09 2qp0N1 ARG 84 HG2 0.03 -0.01 -0.17 -0.04 1.67 1.48 2qp0N1 ARG 84 HG3 0.03 -0.03 0.01 -0.04 1.67 1.65 2qp0N1 ARG 84 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 2qp0N1 ARG 84 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 2qp0N1 GLU 85 H 0.03 0.41 0.08 -0.55 8.60 8.58 2qp0N1 GLU 85 HA 0.02 0.03 0.34 -0.75 4.29 3.92 2qp0N1 GLU 85 HB2 0.02 0.01 0.16 -0.04 2.09 2.23 2qp0N1 GLU 85 HB3 0.02 0.02 0.16 -0.04 1.99 2.15 2qp0N1 GLU 85 HG2 0.01 0.03 -0.22 -0.04 2.34 2.12 2qp0N1 GLU 85 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 2qp0N1 ALA 86 H 0.02 0.28 -0.66 -0.55 8.40 7.48 2qp0N1 ALA 86 HA -0.00 0.12 0.73 -0.75 4.34 4.43 2qp0N1 ALA 86 HB3 -0.01 0.00 0.00 -0.04 1.41 1.36 2qp0N1 ALA 87 H 0.01 0.38 -0.01 -0.55 8.40 8.23 2qp0N1 ALA 87 HA -0.05 -0.01 0.42 -0.75 4.34 3.95 2qp0N1 ALA 87 HB3 0.03 0.03 0.15 -0.04 1.41 1.57 2qp0N1 MET 88 H 0.01 0.42 -0.06 -0.55 8.47 8.29 2qp0N1 MET 88 HA 0.01 0.04 0.36 -0.75 4.52 4.18 2qp0N1 MET 88 HB2 0.01 0.05 -0.03 -0.04 2.15 2.14 2qp0N1 MET 88 HB3 0.01 -0.00 0.05 -0.04 2.03 2.04 2qp0N1 MET 88 HG2 0.02 0.02 0.02 -0.04 2.63 2.65 2qp0N1 MET 88 HG3 0.01 -0.02 -0.01 -0.04 2.56 2.50 2qp0N1 MET 88 HE3 0.03 0.01 -0.20 -0.04 2.10 1.90 2qp0N1 ARG 89 H -0.01 0.15 -0.73 -0.55 8.46 7.32 2qp0N1 ARG 89 HA -0.00 0.09 0.65 -0.75 4.34 4.33 2qp0N1 ARG 89 HB2 -0.01 -0.02 0.22 -0.04 1.90 2.05 2qp0N1 ARG 89 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 2qp0N1 ARG 89 HG2 0.00 -0.06 -0.02 -0.04 1.67 1.55 2qp0N1 ARG 89 HG3 0.00 0.34 0.16 -0.04 1.67 2.13 2qp0N1 ARG 89 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.16 2qp0N1 ARG 89 HD3 0.00 -0.04 0.06 -0.04 3.22 3.20 2qp0N1 GLY 90 H -0.02 0.39 0.21 -0.55 8.43 8.47 2qp0N1 GLY 90 HA2 -0.03 0.12 0.33 -0.51 4.01 3.93 2qp0N1 GLY 90 HA3 -0.02 0.18 0.90 -0.51 4.01 4.57 2qp0N1 GLU 91 H -0.03 0.25 0.19 -0.55 8.60 8.46 2qp0N1 GLU 91 HA -0.03 0.07 0.38 -0.75 4.29 3.96 2qp0N1 GLU 91 HB2 -0.04 -0.05 -0.02 -0.04 2.09 1.94 2qp0N1 GLU 91 HB3 -0.03 -0.01 0.09 -0.04 1.99 2.01 2qp0N1 GLU 91 HG2 -0.02 -0.00 0.14 -0.04 2.34 2.42 2qp0N1 GLU 91 HG3 -0.01 -0.07 0.11 -0.04 2.34 2.33 2qp0N1 ILE 92 H -0.08 0.07 -0.47 -0.55 8.25 7.23 2qp0N1 ILE 92 HA -0.14 0.24 0.91 -0.75 4.18 4.43 2qp0N1 ILE 92 HB -0.22 -0.02 0.04 -0.04 1.89 1.65 2qp0N1 ILE 92 HG12 -0.36 -0.00 -0.08 -0.04 1.49 1.00 2qp0N1 ILE 92 HG13 -0.15 0.02 -0.50 -0.04 1.21 0.54 2qp0N1 ILE 92 HG23 -0.58 0.03 -0.10 -0.04 0.93 0.24 2qp0N1 ILE 92 HD13 -0.11 -0.01 -0.23 -0.04 0.88 0.49 2qp0N1 PRO 93 HA -0.05 0.08 0.57 -0.51 4.44 4.54 2qp0N1 PRO 93 HB2 -0.03 0.00 0.00 -0.04 2.28 2.22 2qp0N1 PRO 93 HB3 -0.04 0.05 0.08 -0.04 2.02 2.08 2qp0N1 PRO 93 HG2 -0.06 0.00 0.08 -0.04 2.03 2.02 2qp0N1 PRO 93 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 2qp0N1 PRO 93 HD2 -0.11 0.07 0.25 -0.04 3.68 3.84 2qp0N1 PRO 93 HD3 -0.07 0.24 0.12 -0.04 3.65 3.91 2qp0N1 GLY 94 H -0.03 0.15 0.16 -0.55 8.43 8.17 2qp0N1 GLY 94 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.80 2qp0N1 GLY 94 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 2qp0N1 LEU 95 H -0.04 0.25 -0.42 -0.55 8.37 7.60 2qp0N1 LEU 95 HA 0.03 0.14 0.95 -0.75 4.35 4.72 2qp0N1 LEU 95 HB2 -0.11 0.03 -0.17 -0.04 1.64 1.35 2qp0N1 LEU 95 HB3 -0.12 0.10 -0.05 -0.04 1.64 1.53 2qp0N1 LEU 95 HG 0.04 0.01 -0.27 -0.04 1.64 1.37 2qp0N1 LEU 95 HD13 0.29 -0.01 0.00 -0.04 0.93 1.17 2qp0N1 LEU 95 HD23 -0.19 -0.02 -0.05 -0.04 0.89 0.59 2qp0N1 LYS 96 H 0.05 0.28 0.14 -0.55 8.42 8.34 2qp0N1 LYS 96 HA 0.03 0.15 0.46 -0.75 4.32 4.20 2qp0N1 LYS 96 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 2qp0N1 LYS 96 HB3 0.02 0.07 -0.32 -0.04 1.79 1.52 2qp0N1 LYS 96 HG2 0.03 -0.03 -0.22 -0.04 1.46 1.20 2qp0N1 LYS 96 HG3 0.05 0.05 -0.61 -0.04 1.46 0.91 2qp0N1 LYS 96 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 2qp0N1 LYS 96 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 2qp0N1 LYS 96 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 2qp0N1 LYS 96 HE3 0.03 -0.04 -0.10 -0.04 2.99 2.84 2qp0N1 LYS 97 H 0.04 0.16 0.08 -0.55 8.42 8.14 2qp0N1 LYS 97 HA 0.07 -0.03 0.42 -0.75 4.32 4.02 2qp0N1 LYS 97 HB2 0.03 -0.02 0.17 -0.04 1.87 2.02 2qp0N1 LYS 97 HB3 0.04 0.09 0.03 -0.04 1.79 1.92 2qp0N1 LYS 97 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 2qp0N1 LYS 97 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2qp0N1 LYS 97 HD2 0.03 0.06 0.01 -0.04 1.69 1.74 2qp0N1 LYS 97 HD3 0.05 -0.02 0.04 -0.04 1.68 1.70 2qp0N1 LYS 97 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 2qp0N1 LYS 97 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2qp0N1 ALA 98 H 0.12 0.05 0.28 -0.55 8.40 8.30 2qp0N1 ALA 98 HA 0.17 0.09 0.42 -0.75 4.34 4.26 2qp0N1 ALA 98 HB3 0.30 -0.01 0.10 -0.04 1.41 1.75 2qp0N1 SER 99 H 0.41 0.23 0.12 -0.55 8.46 8.68 2qp0N1 SER 99 HA -0.02 -0.02 0.44 -0.75 4.49 4.13 2qp0N1 SER 99 HB2 0.03 0.19 -0.02 -0.04 3.95 4.11 2qp0N1 SER 99 HB3 0.09 0.03 -0.10 -0.04 3.93 3.90 2qp0N1 TRP 100 H -0.40 0.10 0.03 -0.55 7.97 7.16 2qp0N1 TRP 100 HA 0.00 0.18 0.38 -0.75 4.62 4.42 2qp0N1 TRP 100 HB2 0.00 0.03 0.07 -0.04 3.23 3.29 2qp0N1 TRP 100 HB3 0.00 0.12 -0.21 -0.04 3.23 3.10 2qp0N1 TRP 100 HD1 -0.00 0.02 0.01 -0.04 7.22 7.21 2qp0N1 TRP 100 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.16 2qp0N1 TRP 100 HE3 0.00 -0.17 -0.35 -0.04 7.59 7.03 2qp0N1 TRP 100 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.38 2qp0N1 TRP 100 HZ3 0.00 -0.01 -0.16 -0.04 7.13 6.92 2qp0N1 TRP 100 HH2 -0.00 0.01 -0.04 -0.04 7.19 7.11