============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 2 0.840 50.285 204.836-214.361 -99.200 -91.000 PHE 5 1.000 51.609 214.883-206.157 -99.200 -91.000 HIS 12 0.900 47.940 212.017-202.232 -99.200 -91.000 PHE 35 1.000 52.305 219.562-205.377 -99.200 -91.000 PHE 53 1.000 61.692 212.637-205.582 -99.200 -91.000 HIS 66 0.900 44.029 226.618-197.959 -99.200 -91.000 PHE 77 1.000 35.520 203.270-168.851 -99.200 -91.000 HIS 82 0.900 37.456 208.705-159.964 -99.200 -91.000 TYR 83 0.840 43.086 208.377-168.585 -99.200 -91.000 HIS 89 0.900 42.810 216.303-184.634 -99.200 -91.000 TRP 92 1.040 43.660 223.663-189.664 -99.200 -91.000 TRP6 92 1.020 42.356 225.222-190.871 -99.200 -91.000 PHE 93 1.000 40.129 219.662-196.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qp1R1 MET 1 HA -0.13 -0.32 0.32 -0.75 4.52 3.63 2qp1R1 MET 1 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.23 2qp1R1 MET 1 HB3 -0.00 0.06 0.07 -0.04 2.03 2.11 2qp1R1 MET 1 HG2 -0.04 0.02 0.09 -0.04 2.63 2.65 2qp1R1 MET 1 HG3 -0.02 0.06 0.06 -0.04 2.56 2.62 2qp1R1 MET 1 HE3 -0.02 0.03 -0.00 -0.04 2.10 2.07 2qp1R1 TYR 2 H -0.22 -0.12 0.13 -0.55 8.29 7.53 2qp1R1 TYR 2 HA 0.04 0.17 0.31 -0.75 4.56 4.32 2qp1R1 TYR 2 HB2 0.03 -0.18 -0.24 -0.04 3.06 2.63 2qp1R1 TYR 2 HB3 0.05 -0.06 -0.09 -0.04 2.98 2.84 2qp1R1 TYR 2 HD2 0.03 0.07 -0.23 -0.04 7.15 6.98 2qp1R1 TYR 2 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 2qp1R1 ALA 3 H 0.19 0.00 -0.01 -0.55 8.40 8.03 2qp1R1 ALA 3 HA 0.11 0.17 0.42 -0.75 4.34 4.29 2qp1R1 ALA 3 HB3 0.03 0.08 -0.03 -0.04 1.41 1.45 2qp1R1 VAL 4 H 0.14 0.08 0.06 -0.55 8.24 7.98 2qp1R1 VAL 4 HA 0.21 0.52 0.70 -0.75 4.13 4.81 2qp1R1 VAL 4 HB 0.07 0.02 -0.00 -0.04 2.12 2.16 2qp1R1 VAL 4 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 2qp1R1 VAL 4 HG23 0.11 -0.01 -0.21 -0.04 0.95 0.80 2qp1R1 PHE 5 H 0.07 0.18 0.32 -0.55 8.34 8.35 2qp1R1 PHE 5 HA 0.01 0.32 0.39 -0.75 4.62 4.59 2qp1R1 PHE 5 HB2 -0.10 -0.09 -0.30 -0.04 3.15 2.62 2qp1R1 PHE 5 HB3 -0.02 0.16 -0.37 -0.04 3.06 2.79 2qp1R1 PHE 5 HD2 -0.31 0.13 -0.19 -0.04 7.28 6.88 2qp1R1 PHE 5 HE2 -0.93 -0.03 -0.14 -0.04 7.38 6.24 2qp1R1 PHE 5 HZ -0.30 -0.02 -0.16 -0.04 7.32 6.81 2qp1R1 GLN 6 H -0.01 0.26 0.08 -0.55 8.47 8.25 2qp1R1 GLN 6 HA -0.19 0.15 0.63 -0.75 4.36 4.20 2qp1R1 GLN 6 HB2 0.02 -0.01 0.02 -0.04 2.15 2.15 2qp1R1 GLN 6 HB3 -0.03 -0.06 0.20 -0.04 2.02 2.08 2qp1R1 GLN 6 HG2 0.02 -0.04 -0.08 -0.04 2.40 2.26 2qp1R1 GLN 6 HG3 -0.03 0.16 -0.30 -0.04 2.39 2.19 2qp1R1 GLN 6 HE21 -0.05 0.01 -0.47 -0.04 6.97 6.43 2qp1R1 GLN 6 HE22 -0.00 -0.04 -0.18 -0.04 7.69 7.43 2qp1R1 SER 7 H -0.35 0.50 0.27 -0.55 8.46 8.34 2qp1R1 SER 7 HA -0.43 0.07 0.41 -0.75 4.49 3.78 2qp1R1 SER 7 HB2 -0.18 -0.05 0.07 -0.04 3.95 3.75 2qp1R1 SER 7 HB3 -0.51 0.06 -0.01 -0.04 3.93 3.44 2qp1R1 GLY 8 H -0.02 -0.06 0.14 -0.55 8.43 7.95 2qp1R1 GLY 8 HA2 0.02 0.24 0.62 -0.51 4.01 4.37 2qp1R1 GLY 8 HA3 0.02 -0.11 0.44 -0.51 4.01 3.85 2qp1R1 GLY 9 H -0.00 -0.06 0.18 -0.55 8.43 8.00 2qp1R1 GLY 9 HA2 -0.01 0.28 0.82 -0.51 4.01 4.59 2qp1R1 GLY 9 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 2qp1R1 LYS 10 H -0.05 -0.17 0.09 -0.55 8.42 7.74 2qp1R1 LYS 10 HA -0.12 0.29 0.89 -0.75 4.32 4.64 2qp1R1 LYS 10 HB2 -0.19 -0.05 0.04 -0.04 1.87 1.63 2qp1R1 LYS 10 HB3 -0.27 0.05 0.20 -0.04 1.79 1.72 2qp1R1 LYS 10 HG2 -0.08 0.07 -0.01 -0.04 1.46 1.40 2qp1R1 LYS 10 HG3 -0.07 0.15 -0.19 -0.04 1.46 1.31 2qp1R1 LYS 10 HD2 -0.02 -0.41 -0.10 -0.04 1.69 1.13 2qp1R1 LYS 10 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 2qp1R1 LYS 10 HE2 -0.00 0.07 -0.04 -0.04 2.99 2.98 2qp1R1 LYS 10 HE3 -0.01 0.09 -0.09 -0.04 2.99 2.93 2qp1R1 GLN 11 H -0.35 0.28 0.22 -0.55 8.47 8.08 2qp1R1 GLN 11 HA -0.34 0.33 1.00 -0.75 4.36 4.60 2qp1R1 GLN 11 HB2 -0.15 -0.01 -0.00 -0.04 2.15 1.94 2qp1R1 GLN 11 HB3 -0.13 -0.04 0.01 -0.04 2.02 1.82 2qp1R1 GLN 11 HG2 -0.07 -0.04 -0.48 -0.04 2.40 1.76 2qp1R1 GLN 11 HG3 -0.13 0.02 -0.55 -0.04 2.39 1.70 2qp1R1 GLN 11 HE21 -0.02 0.03 -0.09 -0.04 6.97 6.85 2qp1R1 GLN 11 HE22 -0.03 -0.02 -0.11 -0.04 7.69 7.49 2qp1R1 HIS 12 H -0.18 0.31 0.32 -0.55 8.41 8.31 2qp1R1 HIS 12 HA -0.06 0.19 0.79 -0.75 4.63 4.80 2qp1R1 HIS 12 HB2 0.01 0.00 -0.08 -0.04 3.26 3.16 2qp1R1 HIS 12 HB3 -0.00 0.02 0.02 -0.04 3.20 3.20 2qp1R1 HIS 12 HD2 -0.63 0.06 -0.15 -0.04 6.97 6.20 2qp1R1 HIS 12 HE1 -0.07 0.06 -0.01 -0.04 7.75 7.68 2qp1R1 ARG 13 H 0.11 0.21 0.00 -0.55 8.46 8.23 2qp1R1 ARG 13 HA 0.13 0.09 0.66 -0.75 4.34 4.46 2qp1R1 ARG 13 HB2 0.01 -0.02 0.00 -0.04 1.90 1.84 2qp1R1 ARG 13 HB3 0.05 0.04 0.18 -0.04 1.80 2.04 2qp1R1 ARG 13 HG2 0.10 0.02 -0.05 -0.04 1.67 1.69 2qp1R1 ARG 13 HG3 -0.10 -0.04 -0.03 -0.04 1.67 1.47 2qp1R1 ARG 13 HD2 -0.20 -0.01 -0.05 -0.04 3.22 2.93 2qp1R1 ARG 13 HD3 -0.09 0.00 -0.02 -0.04 3.22 3.07 2qp1R1 VAL 14 H 0.25 0.28 -0.29 -0.55 8.24 7.93 2qp1R1 VAL 14 HA 0.11 0.12 0.54 -0.75 4.13 4.15 2qp1R1 VAL 14 HB 0.21 -0.11 -0.07 -0.04 2.12 2.11 2qp1R1 VAL 14 HG13 0.07 0.04 -0.21 -0.04 0.97 0.83 2qp1R1 VAL 14 HG23 0.07 -0.00 0.02 -0.04 0.95 1.00 2qp1R1 SER 15 H 0.06 0.26 0.18 -0.55 8.46 8.42 2qp1R1 SER 15 HA 0.04 0.26 0.67 -0.75 4.49 4.72 2qp1R1 SER 15 HB2 0.06 0.35 -0.00 -0.04 3.95 4.31 2qp1R1 SER 15 HB3 0.05 -0.13 -0.05 -0.04 3.93 3.76 2qp1R1 GLU 16 H 0.01 0.17 0.04 -0.55 8.60 8.28 2qp1R1 GLU 16 HA 0.00 0.04 0.24 -0.75 4.29 3.82 2qp1R1 GLU 16 HB2 0.00 -0.02 0.17 -0.04 2.09 2.20 2qp1R1 GLU 16 HB3 -0.00 0.05 0.02 -0.04 1.99 2.01 2qp1R1 GLU 16 HG2 -0.01 -0.18 -0.27 -0.04 2.34 1.84 2qp1R1 GLU 16 HG3 -0.00 -0.03 -0.04 -0.04 2.34 2.23 2qp1R1 GLY 17 H 0.02 0.44 0.27 -0.55 8.43 8.61 2qp1R1 GLY 17 HA2 0.01 -0.04 0.41 -0.51 4.01 3.88 2qp1R1 GLY 17 HA3 0.02 0.08 0.78 -0.51 4.01 4.38 2qp1R1 GLN 18 H 0.03 0.17 -0.03 -0.55 8.47 8.09 2qp1R1 GLN 18 HA 0.03 -0.01 0.53 -0.75 4.36 4.16 2qp1R1 GLN 18 HB2 0.04 0.01 -0.02 -0.04 2.15 2.15 2qp1R1 GLN 18 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 2qp1R1 GLN 18 HG2 0.04 0.10 0.13 -0.04 2.40 2.63 2qp1R1 GLN 18 HG3 0.05 -0.00 0.26 -0.04 2.39 2.66 2qp1R1 GLN 18 HE21 0.08 0.11 -0.04 -0.04 6.97 7.08 2qp1R1 GLN 18 HE22 0.06 0.00 -0.09 -0.04 7.69 7.63 2qp1R1 THR 19 H 0.04 0.09 0.33 -0.55 8.28 8.18 2qp1R1 THR 19 HA 0.05 0.05 0.77 -0.75 4.39 4.51 2qp1R1 THR 19 HB 0.05 0.06 0.14 -0.04 4.32 4.53 2qp1R1 THR 19 HG23 0.04 0.01 0.21 -0.04 1.22 1.43 2qp1R1 VAL 20 H 0.05 0.17 0.20 -0.55 8.24 8.11 2qp1R1 VAL 20 HA 0.02 0.19 0.94 -0.75 4.13 4.53 2qp1R1 VAL 20 HB -0.17 0.01 -0.00 -0.04 2.12 1.92 2qp1R1 VAL 20 HG13 0.03 0.01 -0.19 -0.04 0.97 0.79 2qp1R1 VAL 20 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.78 2qp1R1 ARG 21 H -0.00 0.16 0.18 -0.55 8.46 8.25 2qp1R1 ARG 21 HA 0.11 0.14 1.08 -0.75 4.34 4.92 2qp1R1 ARG 21 HB2 0.26 0.09 0.05 -0.04 1.90 2.26 2qp1R1 ARG 21 HB3 0.23 0.04 0.03 -0.04 1.80 2.07 2qp1R1 ARG 21 HG2 0.02 -0.02 0.08 -0.04 1.67 1.71 2qp1R1 ARG 21 HG3 0.01 -0.05 0.10 -0.04 1.67 1.68 2qp1R1 ARG 21 HD2 -0.14 -0.03 -0.01 -0.04 3.22 3.00 2qp1R1 ARG 21 HD3 -0.28 0.01 -0.05 -0.04 3.22 2.85 2qp1R1 LEU 22 H 0.10 0.35 0.10 -0.55 8.37 8.37 2qp1R1 LEU 22 HA 0.04 0.19 0.87 -0.75 4.35 4.69 2qp1R1 LEU 22 HB2 0.05 0.07 -0.16 -0.04 1.64 1.57 2qp1R1 LEU 22 HB3 -0.01 -0.23 0.10 -0.04 1.64 1.46 2qp1R1 LEU 22 HG 0.04 0.05 -0.33 -0.04 1.64 1.36 2qp1R1 LEU 22 HD13 0.06 -0.00 -0.18 -0.04 0.93 0.76 2qp1R1 LEU 22 HD23 -0.31 0.06 -0.49 -0.04 0.89 0.10 2qp1R1 GLU 23 H 0.05 -0.01 0.14 -0.55 8.60 8.24 2qp1R1 GLU 23 HA 0.11 0.15 0.65 -0.75 4.29 4.44 2qp1R1 GLU 23 HB2 0.04 -0.20 0.23 -0.04 2.09 2.12 2qp1R1 GLU 23 HB3 0.05 0.14 -0.01 -0.04 1.99 2.13 2qp1R1 GLU 23 HG2 0.07 -0.03 0.02 -0.04 2.34 2.36 2qp1R1 GLU 23 HG3 0.05 0.00 0.02 -0.04 2.34 2.37 2qp1R1 LYS 24 H 0.10 0.16 0.11 -0.55 8.42 8.24 2qp1R1 LYS 24 HA -0.13 -0.04 0.26 -0.75 4.32 3.66 2qp1R1 LYS 24 HB2 0.03 -0.05 0.01 -0.04 1.87 1.82 2qp1R1 LYS 24 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.73 2qp1R1 LYS 24 HG2 -0.15 0.01 -0.35 -0.04 1.46 0.93 2qp1R1 LYS 24 HG3 -0.26 0.05 -0.15 -0.04 1.46 1.07 2qp1R1 LYS 24 HD2 -0.72 -0.03 -0.02 -0.04 1.69 0.88 2qp1R1 LYS 24 HD3 -0.27 -0.01 -0.04 -0.04 1.68 1.31 2qp1R1 LYS 24 HE2 -0.26 -0.00 -0.11 -0.04 2.99 2.58 2qp1R1 LYS 24 HE3 -0.44 0.03 -0.09 -0.04 2.99 2.45 2qp1R1 LEU 25 H -0.10 0.04 0.03 -0.55 8.37 7.79 2qp1R1 LEU 25 HA 0.01 0.20 0.81 -0.75 4.35 4.62 2qp1R1 LEU 25 HB2 0.03 -0.05 0.03 -0.04 1.64 1.61 2qp1R1 LEU 25 HB3 0.04 -0.01 -0.12 -0.04 1.64 1.51 2qp1R1 LEU 25 HG 0.17 -0.02 -0.10 -0.04 1.64 1.65 2qp1R1 LEU 25 HD13 0.07 0.04 0.01 -0.04 0.93 1.01 2qp1R1 LEU 25 HD23 0.09 0.10 -0.22 -0.04 0.89 0.82 2qp1R1 ASP 26 H -0.00 0.18 0.08 -0.55 8.40 8.12 2qp1R1 ASP 26 HA -0.01 0.11 0.42 -0.75 4.63 4.40 2qp1R1 ASP 26 HB2 -0.01 -0.00 0.18 -0.04 2.71 2.84 2qp1R1 ASP 26 HB3 -0.02 0.00 0.16 -0.04 2.70 2.80 2qp1R1 ILE 27 H 0.08 0.65 -0.24 -0.55 8.25 8.18 2qp1R1 ILE 27 HA 0.00 0.15 0.92 -0.75 4.18 4.50 2qp1R1 ILE 27 HB 0.06 0.03 -0.05 -0.04 1.89 1.89 2qp1R1 ILE 27 HG12 0.02 -0.15 -0.44 -0.04 1.49 0.88 2qp1R1 ILE 27 HG13 -0.01 -0.00 -0.17 -0.04 1.21 0.99 2qp1R1 ILE 27 HG23 -0.00 0.04 -0.12 -0.04 0.93 0.80 2qp1R1 ILE 27 HD13 -0.02 0.07 -0.11 -0.04 0.88 0.78 2qp1R1 ALA 28 H -0.02 0.09 0.10 -0.55 8.40 8.03 2qp1R1 ALA 28 HA -0.08 0.08 0.34 -0.75 4.34 3.93 2qp1R1 ALA 28 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.40 2qp1R1 THR 29 H -0.12 0.13 0.17 -0.55 8.28 7.91 2qp1R1 THR 29 HA -0.16 0.13 0.49 -0.75 4.39 4.10 2qp1R1 THR 29 HB -0.07 0.04 0.01 -0.04 4.32 4.26 2qp1R1 THR 29 HG23 -0.14 0.00 0.13 -0.04 1.22 1.17 2qp1R1 GLY 30 H -0.04 -0.04 -0.32 -0.55 8.43 7.49 2qp1R1 GLY 30 HA2 -0.01 0.31 0.85 -0.51 4.01 4.65 2qp1R1 GLY 30 HA3 -0.02 0.00 0.33 -0.51 4.01 3.81 2qp1R1 GLU 31 H -0.01 0.34 -0.09 -0.55 8.60 8.30 2qp1R1 GLU 31 HA -0.02 0.21 0.93 -0.75 4.29 4.65 2qp1R1 GLU 31 HB2 -0.02 -0.05 -0.06 -0.04 2.09 1.92 2qp1R1 GLU 31 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 2qp1R1 GLU 31 HG2 -0.04 0.26 -0.01 -0.04 2.34 2.51 2qp1R1 GLU 31 HG3 -0.03 -0.01 0.13 -0.04 2.34 2.39 2qp1R1 THR 32 H -0.04 0.15 0.17 -0.55 8.28 8.02 2qp1R1 THR 32 HA -0.05 0.28 0.99 -0.75 4.39 4.86 2qp1R1 THR 32 HB -0.05 -0.01 0.03 -0.04 4.32 4.26 2qp1R1 THR 32 HG23 -0.07 0.00 -0.16 -0.04 1.22 0.95 2qp1R1 VAL 33 H -0.15 0.64 0.42 -0.55 8.24 8.60 2qp1R1 VAL 33 HA -0.17 0.20 0.92 -0.75 4.13 4.33 2qp1R1 VAL 33 HB -0.41 0.02 -0.01 -0.04 2.12 1.67 2qp1R1 VAL 33 HG13 -0.10 0.01 -0.23 -0.04 0.97 0.62 2qp1R1 VAL 33 HG23 -0.44 0.02 -0.09 -0.04 0.95 0.41 2qp1R1 GLU 34 H -0.25 0.23 0.12 -0.55 8.60 8.16 2qp1R1 GLU 34 HA -0.24 0.18 0.91 -0.75 4.29 4.39 2qp1R1 GLU 34 HB2 -0.10 0.02 0.09 -0.04 2.09 2.06 2qp1R1 GLU 34 HB3 -0.09 0.02 -0.13 -0.04 1.99 1.75 2qp1R1 GLU 34 HG2 -0.10 0.00 -0.23 -0.04 2.34 1.98 2qp1R1 GLU 34 HG3 -0.11 -0.04 -0.24 -0.04 2.34 1.92 2qp1R1 PHE 35 H -0.14 0.87 0.25 -0.55 8.34 8.76 2qp1R1 PHE 35 HA -0.01 0.13 0.85 -0.75 4.62 4.84 2qp1R1 PHE 35 HB2 -0.25 0.02 0.20 -0.04 3.15 3.08 2qp1R1 PHE 35 HB3 0.08 -0.03 -0.04 -0.04 3.06 3.03 2qp1R1 PHE 35 HD2 -0.10 0.03 -0.06 -0.04 7.28 7.11 2qp1R1 PHE 35 HE2 0.08 -0.00 -0.14 -0.04 7.38 7.27 2qp1R1 PHE 35 HZ 0.11 -0.02 -0.17 -0.04 7.32 7.20 2qp1R1 ALA 36 H 0.06 0.21 0.23 -0.55 8.40 8.36 2qp1R1 ALA 36 HA -0.01 0.26 0.98 -0.75 4.34 4.81 2qp1R1 ALA 36 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 2qp1R1 GLU 37 H -0.04 0.03 0.04 -0.55 8.60 8.08 2qp1R1 GLU 37 HA -1.36 0.19 0.45 -0.75 4.29 2.82 2qp1R1 GLU 37 HB2 -0.11 0.04 0.20 -0.04 2.09 2.18 2qp1R1 GLU 37 HB3 -0.17 -0.38 0.26 -0.04 1.99 1.66 2qp1R1 GLU 37 HG2 -0.10 0.06 0.09 -0.04 2.34 2.35 2qp1R1 GLU 37 HG3 -0.70 0.02 0.08 -0.04 2.34 1.70 2qp1R1 VAL 38 H -0.07 0.18 -1.12 -0.55 8.24 6.69 2qp1R1 VAL 38 HA 0.18 0.28 0.70 -0.75 4.13 4.53 2qp1R1 VAL 38 HB 0.04 -0.07 -0.06 -0.04 2.12 1.98 2qp1R1 VAL 38 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.88 2qp1R1 VAL 38 HG23 0.09 -0.03 -0.07 -0.04 0.95 0.90 2qp1R1 LEU 39 H 0.20 0.34 0.09 -0.55 8.37 8.46 2qp1R1 LEU 39 HA 0.22 0.13 0.87 -0.75 4.35 4.81 2qp1R1 LEU 39 HB2 0.10 0.05 0.18 -0.04 1.64 1.93 2qp1R1 LEU 39 HB3 0.41 -0.01 -0.06 -0.04 1.64 1.94 2qp1R1 LEU 39 HG 0.13 -0.04 -0.10 -0.04 1.64 1.59 2qp1R1 LEU 39 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 2qp1R1 LEU 39 HD23 0.34 -0.01 -0.12 -0.04 0.89 1.07 2qp1R1 MET 40 H 0.12 0.26 -0.00 -0.55 8.47 8.30 2qp1R1 MET 40 HA 0.09 0.32 0.38 -0.75 4.52 4.56 2qp1R1 MET 40 HB2 0.08 -0.11 -0.39 -0.04 2.15 1.69 2qp1R1 MET 40 HB3 0.10 -0.11 -0.17 -0.04 2.03 1.81 2qp1R1 MET 40 HG2 0.07 0.03 0.01 -0.04 2.63 2.70 2qp1R1 MET 40 HG3 0.04 0.19 0.16 -0.04 2.56 2.90 2qp1R1 MET 40 HE3 0.17 0.01 -0.17 -0.04 2.10 2.07 2qp1R1 ILE 41 H 0.14 0.34 0.03 -0.55 8.25 8.21 2qp1R1 ILE 41 HA 0.13 0.19 0.47 -0.75 4.18 4.21 2qp1R1 ILE 41 HB 0.04 -0.02 -0.12 -0.04 1.89 1.76 2qp1R1 ILE 41 HG12 0.07 -0.07 0.12 -0.04 1.49 1.56 2qp1R1 ILE 41 HG13 0.04 0.02 -0.03 -0.04 1.21 1.20 2qp1R1 ILE 41 HG23 0.05 0.06 -0.06 -0.04 0.93 0.94 2qp1R1 ILE 41 HD13 0.07 -0.06 -0.18 -0.04 0.88 0.66 2qp1R1 ALA 42 H 0.00 0.17 0.07 -0.55 8.40 8.10 2qp1R1 ALA 42 HA -0.14 0.18 0.58 -0.75 4.34 4.21 2qp1R1 ALA 42 HB3 -0.75 0.04 0.19 -0.04 1.41 0.85 2qp1R1 ASN 43 H -0.14 0.09 0.11 -0.55 8.53 8.04 2qp1R1 ASN 43 HA -0.07 0.05 0.34 -0.75 4.76 4.33 2qp1R1 ASN 43 HB2 -0.02 -0.02 0.14 -0.04 2.88 2.94 2qp1R1 ASN 43 HB3 -0.03 0.03 0.04 -0.04 2.79 2.79 2qp1R1 ASN 43 HD21 0.01 0.07 -0.46 -0.04 7.03 6.62 2qp1R1 ASN 43 HD22 -0.02 -0.16 -0.48 -0.04 7.74 7.03 2qp1R1 GLY 44 H -0.02 0.02 0.15 -0.55 8.43 8.03 2qp1R1 GLY 44 HA2 -0.02 0.12 0.64 -0.51 4.01 4.24 2qp1R1 GLY 44 HA3 -0.01 -0.07 0.39 -0.51 4.01 3.81 2qp1R1 GLU 45 H 0.00 0.04 0.15 -0.55 8.60 8.24 2qp1R1 GLU 45 HA 0.02 0.12 0.73 -0.75 4.29 4.41 2qp1R1 GLU 45 HB2 0.01 -0.02 0.08 -0.04 2.09 2.11 2qp1R1 GLU 45 HB3 0.02 -0.03 0.10 -0.04 1.99 2.03 2qp1R1 GLU 45 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 2qp1R1 GLU 45 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 2qp1R1 GLU 46 H 0.04 0.14 0.11 -0.55 8.60 8.35 2qp1R1 GLU 46 HA 0.10 0.46 0.59 -0.75 4.29 4.69 2qp1R1 GLU 46 HB2 0.15 -0.03 0.10 -0.04 2.09 2.27 2qp1R1 GLU 46 HB3 0.16 0.04 0.12 -0.04 1.99 2.26 2qp1R1 GLU 46 HG2 0.06 0.02 0.13 -0.04 2.34 2.52 2qp1R1 GLU 46 HG3 0.06 -0.06 0.17 -0.04 2.34 2.47 2qp1R1 VAL 47 H 0.06 0.57 0.26 -0.55 8.24 8.58 2qp1R1 VAL 47 HA 0.04 0.02 0.31 -0.75 4.13 3.74 2qp1R1 VAL 47 HB 0.05 -0.04 0.20 -0.04 2.12 2.29 2qp1R1 VAL 47 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 2qp1R1 VAL 47 HG23 0.03 0.09 0.05 -0.04 0.95 1.09 2qp1R1 LYS 48 H 0.04 0.34 0.27 -0.55 8.42 8.52 2qp1R1 LYS 48 HA 0.05 0.12 0.65 -0.75 4.32 4.39 2qp1R1 LYS 48 HB2 0.01 0.04 0.17 -0.04 1.87 2.06 2qp1R1 LYS 48 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 2qp1R1 LYS 48 HG2 0.02 -0.05 0.09 -0.04 1.46 1.47 2qp1R1 LYS 48 HG3 0.04 0.34 0.24 -0.04 1.46 2.04 2qp1R1 LYS 48 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.57 2qp1R1 LYS 48 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 2qp1R1 LYS 48 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 2qp1R1 LYS 48 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 2qp1R1 ILE 49 H 0.05 0.35 -0.33 -0.55 8.25 7.77 2qp1R1 ILE 49 HA 0.03 -0.13 0.24 -0.75 4.18 3.56 2qp1R1 ILE 49 HB 0.01 0.64 0.03 -0.04 1.89 2.53 2qp1R1 ILE 49 HG12 0.07 -0.06 0.07 -0.04 1.49 1.53 2qp1R1 ILE 49 HG13 0.02 -0.01 -0.35 -0.04 1.21 0.83 2qp1R1 ILE 49 HG23 0.10 -0.05 -0.29 -0.04 0.93 0.64 2qp1R1 ILE 49 HD13 -0.09 -0.23 -0.08 -0.04 0.88 0.44 2qp1R1 GLY 50 H 0.01 0.03 0.04 -0.55 8.43 7.97 2qp1R1 GLY 50 HA2 -0.01 0.13 0.47 -0.51 4.01 4.09 2qp1R1 GLY 50 HA3 -0.00 -0.07 0.32 -0.51 4.01 3.75 2qp1R1 VAL 51 H -0.02 0.13 -0.44 -0.55 8.24 7.37 2qp1R1 VAL 51 HA -0.06 0.15 0.66 -0.75 4.13 4.13 2qp1R1 VAL 51 HB -0.04 0.02 0.05 -0.04 2.12 2.11 2qp1R1 VAL 51 HG13 -0.02 -0.03 -0.24 -0.04 0.97 0.64 2qp1R1 VAL 51 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.73 2qp1R1 PRO 52 HA -0.59 -0.04 0.35 -0.51 4.44 3.65 2qp1R1 PRO 52 HB2 -0.20 0.00 0.13 -0.04 2.28 2.16 2qp1R1 PRO 52 HB3 -0.60 0.01 0.06 -0.04 2.02 1.45 2qp1R1 PRO 52 HG2 -0.12 0.01 0.07 -0.04 2.03 1.95 2qp1R1 PRO 52 HG3 -0.21 0.03 0.08 -0.04 2.03 1.89 2qp1R1 PRO 52 HD2 -0.08 0.07 0.13 -0.04 3.68 3.76 2qp1R1 PRO 52 HD3 -0.10 0.13 0.18 -0.04 3.65 3.82 2qp1R1 PHE 53 H -0.31 0.00 0.17 -0.55 8.34 7.65 2qp1R1 PHE 53 HA 0.04 -0.06 0.47 -0.75 4.62 4.32 2qp1R1 PHE 53 HB2 0.04 0.07 0.05 -0.04 3.15 3.26 2qp1R1 PHE 53 HB3 0.05 0.39 0.20 -0.04 3.06 3.66 2qp1R1 PHE 53 HD2 0.04 0.05 -0.35 -0.04 7.28 6.98 2qp1R1 PHE 53 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.28 2qp1R1 PHE 53 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.25 2qp1R1 VAL 54 H 0.22 0.42 0.20 -0.55 8.24 8.54 2qp1R1 VAL 54 HA 0.08 0.10 0.91 -0.75 4.13 4.47 2qp1R1 VAL 54 HB 0.08 -0.06 -0.09 -0.04 2.12 2.01 2qp1R1 VAL 54 HG13 0.08 0.03 -0.10 -0.04 0.97 0.95 2qp1R1 VAL 54 HG23 0.05 -0.03 -0.15 -0.04 0.95 0.77 2qp1R1 ASP 55 H 0.06 0.10 0.06 -0.55 8.40 8.07 2qp1R1 ASP 55 HA 0.07 0.08 0.36 -0.75 4.63 4.39 2qp1R1 ASP 55 HB2 0.03 0.01 0.03 -0.04 2.71 2.74 2qp1R1 ASP 55 HB3 0.04 0.04 0.11 -0.04 2.70 2.85 2qp1R1 GLY 56 H 0.03 0.02 -0.04 -0.55 8.43 7.90 2qp1R1 GLY 56 HA2 0.02 0.10 0.57 -0.51 4.01 4.20 2qp1R1 GLY 56 HA3 0.02 -0.09 0.36 -0.51 4.01 3.79 2qp1R1 GLY 57 H 0.02 0.25 0.15 -0.55 8.43 8.30 2qp1R1 GLY 57 HA2 0.02 -0.10 0.17 -0.51 4.01 3.59 2qp1R1 GLY 57 HA3 0.03 0.10 0.46 -0.51 4.01 4.09 2qp1R1 VAL 58 H -0.00 0.16 0.04 -0.55 8.24 7.89 2qp1R1 VAL 58 HA -0.00 0.31 0.84 -0.75 4.13 4.53 2qp1R1 VAL 58 HB -0.01 0.10 -0.20 -0.04 2.12 1.97 2qp1R1 VAL 58 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.71 2qp1R1 VAL 58 HG23 -0.04 -0.02 -0.29 -0.04 0.95 0.57 2qp1R1 ILE 59 H -0.01 0.65 0.24 -0.55 8.25 8.58 2qp1R1 ILE 59 HA -0.05 -0.08 1.15 -0.75 4.18 4.44 2qp1R1 ILE 59 HB -0.13 0.03 0.19 -0.04 1.89 1.94 2qp1R1 ILE 59 HG12 -0.07 -0.15 0.01 -0.04 1.49 1.24 2qp1R1 ILE 59 HG13 -0.05 0.02 -0.30 -0.04 1.21 0.84 2qp1R1 ILE 59 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.62 2qp1R1 ILE 59 HD13 -0.20 0.03 -0.09 -0.04 0.88 0.58 2qp1R1 LYS 60 H -0.05 0.13 0.18 -0.55 8.42 8.12 2qp1R1 LYS 60 HA -0.15 0.42 0.98 -0.75 4.32 4.82 2qp1R1 LYS 60 HB2 -0.05 0.08 -0.12 -0.04 1.87 1.74 2qp1R1 LYS 60 HB3 -0.07 0.02 -0.03 -0.04 1.79 1.67 2qp1R1 LYS 60 HG2 -0.08 -0.03 -0.16 -0.04 1.46 1.14 2qp1R1 LYS 60 HG3 -0.05 -0.01 -0.11 -0.04 1.46 1.25 2qp1R1 LYS 60 HD2 -0.04 0.06 -0.08 -0.04 1.69 1.59 2qp1R1 LYS 60 HD3 -0.06 -0.00 -0.12 -0.04 1.68 1.46 2qp1R1 LYS 60 HE2 -0.05 -0.03 -0.12 -0.04 2.99 2.75 2qp1R1 LYS 60 HE3 -0.03 0.02 -0.09 -0.04 2.99 2.84 2qp1R1 ALA 61 H -0.13 0.54 0.38 -0.55 8.40 8.64 2qp1R1 ALA 61 HA -0.01 0.06 0.53 -0.75 4.34 4.16 2qp1R1 ALA 61 HB3 0.06 -0.03 -0.02 -0.04 1.41 1.39 2qp1R1 GLU 62 H 0.01 0.08 0.17 -0.55 8.60 8.31 2qp1R1 GLU 62 HA -0.01 0.25 0.81 -0.75 4.29 4.59 2qp1R1 GLU 62 HB2 -0.01 0.00 -0.08 -0.04 2.09 1.96 2qp1R1 GLU 62 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 2qp1R1 GLU 62 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 2qp1R1 GLU 62 HG3 0.01 0.18 -0.38 -0.04 2.34 2.10 2qp1R1 VAL 63 H 0.02 0.42 0.18 -0.55 8.24 8.31 2qp1R1 VAL 63 HA 0.07 0.37 0.72 -0.75 4.13 4.54 2qp1R1 VAL 63 HB 0.13 -0.02 0.04 -0.04 2.12 2.23 2qp1R1 VAL 63 HG13 0.07 0.02 0.01 -0.04 0.97 1.03 2qp1R1 VAL 63 HG23 0.02 0.37 -0.01 -0.04 0.95 1.29 2qp1R1 VAL 64 H 0.07 0.15 -0.42 -0.55 8.24 7.50 2qp1R1 VAL 64 HA 0.05 0.13 0.63 -0.75 4.13 4.19 2qp1R1 VAL 64 HB 0.08 -0.02 0.09 -0.04 2.12 2.22 2qp1R1 VAL 64 HG13 0.05 0.01 -0.01 -0.04 0.97 0.98 2qp1R1 VAL 64 HG23 0.05 0.00 -0.20 -0.04 0.95 0.77 2qp1R1 ALA 65 H 0.06 0.44 -0.15 -0.55 8.40 8.21 2qp1R1 ALA 65 HA 0.05 -0.03 0.41 -0.75 4.34 4.01 2qp1R1 ALA 65 HB3 0.04 0.07 0.05 -0.04 1.41 1.53 2qp1R1 HIS 66 H 0.10 0.05 0.17 -0.55 8.41 8.17 2qp1R1 HIS 66 HA -0.23 0.17 0.95 -0.75 4.63 4.77 2qp1R1 HIS 66 HB2 0.01 -0.04 0.12 -0.04 3.26 3.31 2qp1R1 HIS 66 HB3 0.07 -0.09 0.25 -0.04 3.20 3.38 2qp1R1 HIS 66 HD2 -0.15 -0.03 0.01 -0.04 6.97 6.75 2qp1R1 HIS 66 HE1 -0.03 0.11 -0.04 -0.04 7.75 7.74 2qp1R1 GLY 67 H 0.07 0.20 0.31 -0.55 8.43 8.46 2qp1R1 GLY 67 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 2qp1R1 GLY 67 HA3 -0.10 0.19 0.66 -0.51 4.01 4.25 2qp1R1 ARG 68 H -0.04 0.21 0.16 -0.55 8.46 8.23 2qp1R1 ARG 68 HA 0.01 0.12 1.10 -0.75 4.34 4.81 2qp1R1 ARG 68 HB2 -0.40 -0.05 0.10 -0.04 1.90 1.50 2qp1R1 ARG 68 HB3 -0.49 0.18 -0.08 -0.04 1.80 1.37 2qp1R1 ARG 68 HG2 -2.16 -0.04 -0.11 -0.04 1.67 -0.68 2qp1R1 ARG 68 HG3 -1.53 -0.11 -0.19 -0.04 1.67 -0.20 2qp1R1 ARG 68 HD2 -1.20 -0.05 -0.14 -0.04 3.22 1.78 2qp1R1 ARG 68 HD3 -1.77 -0.04 -0.07 -0.04 3.22 1.30 2qp1R1 GLY 69 H 0.11 0.21 0.11 -0.55 8.43 8.32 2qp1R1 GLY 69 HA2 -0.10 -0.08 0.34 -0.51 4.01 3.66 2qp1R1 GLY 69 HA3 -0.10 -0.00 0.38 -0.51 4.01 3.78 2qp1R1 GLU 70 H -0.07 -0.02 0.15 -0.55 8.60 8.11 2qp1R1 GLU 70 HA -0.05 0.04 0.40 -0.75 4.29 3.92 2qp1R1 GLU 70 HB2 -0.04 0.03 0.13 -0.04 2.09 2.17 2qp1R1 GLU 70 HB3 -0.04 -0.01 0.16 -0.04 1.99 2.06 2qp1R1 GLU 70 HG2 -0.04 0.01 0.00 -0.04 2.34 2.27 2qp1R1 GLU 70 HG3 -0.06 -0.04 0.10 -0.04 2.34 2.31 2qp1R1 LYS 71 H -0.04 0.05 0.20 -0.55 8.42 8.08 2qp1R1 LYS 71 HA -0.05 0.39 1.07 -0.75 4.32 4.98 2qp1R1 LYS 71 HB2 -0.05 -0.01 0.06 -0.04 1.87 1.83 2qp1R1 LYS 71 HB3 -0.03 -0.07 0.14 -0.04 1.79 1.79 2qp1R1 LYS 71 HG2 -0.01 -0.07 -0.28 -0.04 1.46 1.07 2qp1R1 LYS 71 HG3 -0.02 0.13 0.06 -0.04 1.46 1.59 2qp1R1 LYS 71 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.52 2qp1R1 LYS 71 HD3 -0.03 0.00 -0.07 -0.04 1.68 1.54 2qp1R1 LYS 71 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 2qp1R1 LYS 71 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.86 2qp1R1 VAL 72 H 0.02 0.86 0.39 -0.55 8.24 8.96 2qp1R1 VAL 72 HA 0.01 0.14 0.92 -0.75 4.13 4.44 2qp1R1 VAL 72 HB 0.05 0.01 -0.14 -0.04 2.12 2.00 2qp1R1 VAL 72 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 2qp1R1 VAL 72 HG23 0.14 -0.01 -0.11 -0.04 0.95 0.93 2qp1R1 LYS 73 H 0.00 0.16 0.16 -0.55 8.42 8.19 2qp1R1 LYS 73 HA 0.01 0.14 0.72 -0.75 4.32 4.43 2qp1R1 LYS 73 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 2qp1R1 LYS 73 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 2qp1R1 LYS 73 HG2 -0.01 0.00 0.07 -0.04 1.46 1.49 2qp1R1 LYS 73 HG3 -0.01 0.01 0.01 -0.04 1.46 1.42 2qp1R1 LYS 73 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 2qp1R1 LYS 73 HD3 -0.00 -0.02 -0.33 -0.04 1.68 1.29 2qp1R1 LYS 73 HE2 -0.01 0.07 -0.05 -0.04 2.99 2.96 2qp1R1 LYS 73 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2qp1R1 ILE 74 H 0.01 0.71 0.27 -0.55 8.25 8.69 2qp1R1 ILE 74 HA -0.00 0.15 0.95 -0.75 4.18 4.52 2qp1R1 ILE 74 HB 0.01 0.02 0.19 -0.04 1.89 2.06 2qp1R1 ILE 74 HG12 -0.02 0.01 -0.15 -0.04 1.49 1.30 2qp1R1 ILE 74 HG13 0.02 0.00 -0.45 -0.04 1.21 0.74 2qp1R1 ILE 74 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.71 2qp1R1 ILE 74 HD13 -0.03 -0.02 -0.21 -0.04 0.88 0.58 2qp1R1 VAL 75 H -0.01 0.20 0.10 -0.55 8.24 7.99 2qp1R1 VAL 75 HA -0.02 0.31 0.98 -0.75 4.13 4.65 2qp1R1 VAL 75 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 2qp1R1 VAL 75 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 2qp1R1 VAL 75 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 2qp1R1 LYS 76 H -0.07 0.64 0.19 -0.55 8.42 8.64 2qp1R1 LYS 76 HA -0.06 0.18 0.74 -0.75 4.32 4.43 2qp1R1 LYS 76 HB2 -0.24 -0.14 0.16 -0.04 1.87 1.61 2qp1R1 LYS 76 HB3 -0.30 0.01 0.06 -0.04 1.79 1.52 2qp1R1 LYS 76 HG2 0.00 0.07 -0.07 -0.04 1.46 1.43 2qp1R1 LYS 76 HG3 -0.03 -0.01 -0.74 -0.04 1.46 0.64 2qp1R1 LYS 76 HD2 0.02 -0.06 -0.11 -0.04 1.69 1.50 2qp1R1 LYS 76 HD3 0.12 -0.01 -0.06 -0.04 1.68 1.70 2qp1R1 LYS 76 HE2 0.04 0.03 -0.07 -0.04 2.99 2.95 2qp1R1 LYS 76 HE3 0.02 0.01 -0.14 -0.04 2.99 2.83 2qp1R1 PHE 77 H 0.08 0.21 0.03 -0.55 8.34 8.12 2qp1R1 PHE 77 HA -0.20 0.26 0.96 -0.75 4.62 4.89 2qp1R1 PHE 77 HB2 -0.08 0.02 0.01 -0.04 3.15 3.06 2qp1R1 PHE 77 HB3 -0.06 -0.03 0.08 -0.04 3.06 3.01 2qp1R1 PHE 77 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.11 2qp1R1 PHE 77 HE2 -0.00 -0.00 -0.08 -0.04 7.38 7.25 2qp1R1 PHE 77 HZ 0.01 -0.05 -0.06 -0.04 7.32 7.17 2qp1R1 ARG 78 H -0.63 0.61 0.09 -0.55 8.46 7.99 2qp1R1 ARG 78 HA -0.26 0.11 0.89 -0.75 4.34 4.32 2qp1R1 ARG 78 HB2 0.06 -0.03 -0.14 -0.04 1.90 1.75 2qp1R1 ARG 78 HB3 -0.05 -0.06 0.11 -0.04 1.80 1.76 2qp1R1 ARG 78 HG2 -0.06 0.14 -0.11 -0.04 1.67 1.59 2qp1R1 ARG 78 HG3 -0.02 0.00 0.02 -0.04 1.67 1.63 2qp1R1 ARG 78 HD2 0.05 -0.08 -0.01 -0.04 3.22 3.14 2qp1R1 ARG 78 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2qp1R1 ARG 79 H -0.29 0.13 0.05 -0.55 8.46 7.79 2qp1R1 ARG 79 HA -0.32 0.07 0.37 -0.75 4.34 3.70 2qp1R1 ARG 79 HB2 0.11 -0.02 0.09 -0.04 1.90 2.04 2qp1R1 ARG 79 HB3 0.30 0.02 0.08 -0.04 1.80 2.16 2qp1R1 ARG 79 HG2 0.01 -0.03 0.06 -0.04 1.67 1.68 2qp1R1 ARG 79 HG3 0.01 0.04 -0.17 -0.04 1.67 1.50 2qp1R1 ARG 79 HD2 0.07 0.01 -0.02 -0.04 3.22 3.23 2qp1R1 ARG 79 HD3 0.12 0.01 0.01 -0.04 3.22 3.32 2qp1R1 ARG 80 H 0.03 0.13 0.16 -0.55 8.46 8.22 2qp1R1 ARG 80 HA 0.01 0.02 0.35 -0.75 4.34 3.97 2qp1R1 ARG 80 HB2 -0.01 0.19 -0.04 -0.04 1.90 2.00 2qp1R1 ARG 80 HB3 -0.00 -0.01 0.20 -0.04 1.80 1.95 2qp1R1 ARG 80 HG2 0.02 0.01 0.04 -0.04 1.67 1.70 2qp1R1 ARG 80 HG3 0.02 -0.09 -0.21 -0.04 1.67 1.35 2qp1R1 ARG 80 HD2 0.00 0.03 -0.05 -0.04 3.22 3.16 2qp1R1 ARG 80 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 2qp1R1 LYS 81 H -0.07 0.11 -0.51 -0.55 8.42 7.40 2qp1R1 LYS 81 HA -0.02 0.16 0.76 -0.75 4.32 4.47 2qp1R1 LYS 81 HB2 -0.03 0.15 0.05 -0.04 1.87 1.99 2qp1R1 LYS 81 HB3 0.01 -0.18 0.19 -0.04 1.79 1.76 2qp1R1 LYS 81 HG2 -0.06 0.47 -0.41 -0.04 1.46 1.43 2qp1R1 LYS 81 HG3 -0.03 -0.10 -0.10 -0.04 1.46 1.20 2qp1R1 LYS 81 HD2 -0.02 -0.10 0.00 -0.04 1.69 1.52 2qp1R1 LYS 81 HD3 -0.03 0.41 -0.07 -0.04 1.68 1.95 2qp1R1 LYS 81 HE2 -0.02 0.05 -0.08 -0.04 2.99 2.90 2qp1R1 LYS 81 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.82 2qp1R1 HIS 82 H 0.11 -0.05 0.19 -0.55 8.41 8.11 2qp1R1 HIS 82 HA 0.01 0.22 0.90 -0.75 4.63 5.01 2qp1R1 HIS 82 HB2 0.01 -0.05 0.07 -0.04 3.26 3.26 2qp1R1 HIS 82 HB3 0.04 -0.00 -0.02 -0.04 3.20 3.17 2qp1R1 HIS 82 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.91 2qp1R1 HIS 82 HE1 0.02 -0.00 -0.00 -0.04 7.75 7.72 2qp1R1 TYR 83 H 0.19 -0.07 0.18 -0.55 8.29 8.04 2qp1R1 TYR 83 HA -0.01 -0.01 0.38 -0.75 4.56 4.16 2qp1R1 TYR 83 HB2 -0.03 -0.02 0.17 -0.04 3.06 3.14 2qp1R1 TYR 83 HB3 -0.09 -0.01 0.11 -0.04 2.98 2.94 2qp1R1 TYR 83 HD2 -0.03 -0.03 -0.02 -0.04 7.15 7.03 2qp1R1 TYR 83 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.74 2qp1R1 ARG 84 H -0.03 0.08 0.09 -0.55 8.46 8.05 2qp1R1 ARG 84 HA -0.22 0.16 0.69 -0.75 4.34 4.22 2qp1R1 ARG 84 HB2 0.02 0.28 -0.19 -0.04 1.90 1.96 2qp1R1 ARG 84 HB3 -0.01 -0.05 0.14 -0.04 1.80 1.84 2qp1R1 ARG 84 HG2 0.14 -0.05 -0.01 -0.04 1.67 1.71 2qp1R1 ARG 84 HG3 0.30 -0.01 0.01 -0.04 1.67 1.92 2qp1R1 ARG 84 HD2 0.00 -0.02 -0.25 -0.04 3.22 2.91 2qp1R1 ARG 84 HD3 0.03 -0.03 -0.10 -0.04 3.22 3.08 2qp1R1 LYS 85 H -0.30 0.54 0.25 -0.55 8.42 8.36 2qp1R1 LYS 85 HA -0.04 0.23 1.04 -0.75 4.32 4.80 2qp1R1 LYS 85 HB2 -0.16 0.01 0.11 -0.04 1.87 1.79 2qp1R1 LYS 85 HB3 -0.02 0.00 -0.00 -0.04 1.79 1.73 2qp1R1 LYS 85 HG2 0.05 0.05 0.02 -0.04 1.46 1.53 2qp1R1 LYS 85 HG3 0.07 -0.06 -0.12 -0.04 1.46 1.30 2qp1R1 LYS 85 HD2 0.17 0.00 -0.02 -0.04 1.69 1.80 2qp1R1 LYS 85 HD3 0.08 0.00 -0.02 -0.04 1.68 1.70 2qp1R1 LYS 85 HE2 0.13 0.02 -0.01 -0.04 2.99 3.08 2qp1R1 LYS 85 HE3 0.37 -0.02 -0.02 -0.04 2.99 3.27 2qp1R1 GLN 86 H -0.01 0.18 0.05 -0.55 8.47 8.14 2qp1R1 GLN 86 HA -0.01 0.29 0.80 -0.75 4.36 4.68 2qp1R1 GLN 86 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.16 2qp1R1 GLN 86 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 2qp1R1 GLN 86 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.29 2qp1R1 GLN 86 HG3 -0.02 0.17 -0.40 -0.04 2.39 2.10 2qp1R1 GLN 86 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.85 2qp1R1 GLN 86 HE22 -0.03 -0.02 -0.08 -0.04 7.69 7.53 2qp1R1 GLN 87 H 0.00 0.57 0.24 -0.55 8.47 8.74 2qp1R1 GLN 87 HA 0.02 0.13 0.88 -0.75 4.36 4.63 2qp1R1 GLN 87 HB2 0.02 -0.04 0.06 -0.04 2.15 2.15 2qp1R1 GLN 87 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2qp1R1 GLN 87 HG2 0.05 0.10 -0.31 -0.04 2.40 2.20 2qp1R1 GLN 87 HG3 0.04 -0.02 0.09 -0.04 2.39 2.46 2qp1R1 GLN 87 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 2qp1R1 GLN 87 HE22 0.05 0.02 0.02 -0.04 7.69 7.74 2qp1R1 GLY 88 H 0.03 0.15 0.23 -0.55 8.43 8.29 2qp1R1 GLY 88 HA2 0.03 0.31 1.02 -0.51 4.01 4.86 2qp1R1 GLY 88 HA3 0.02 -0.00 0.32 -0.51 4.01 3.83 2qp1R1 HIS 89 H 0.08 0.54 0.37 -0.55 8.41 8.85 2qp1R1 HIS 89 HA -0.01 0.10 0.82 -0.75 4.63 4.79 2qp1R1 HIS 89 HB2 0.00 0.04 -0.21 -0.04 3.26 3.05 2qp1R1 HIS 89 HB3 -0.01 0.01 -0.00 -0.04 3.20 3.16 2qp1R1 HIS 89 HD2 0.00 0.07 -0.17 -0.04 6.97 6.82 2qp1R1 HIS 89 HE1 0.05 0.02 0.05 -0.04 7.75 7.83 2qp1R1 ARG 90 H -0.70 -0.08 0.20 -0.55 8.46 7.34 2qp1R1 ARG 90 HA -0.15 0.42 1.04 -0.75 4.34 4.89 2qp1R1 ARG 90 HB2 -0.31 -0.15 0.02 -0.04 1.90 1.42 2qp1R1 ARG 90 HB3 -0.25 0.23 -0.07 -0.04 1.80 1.67 2qp1R1 ARG 90 HG2 -0.11 0.05 -0.14 -0.04 1.67 1.42 2qp1R1 ARG 90 HG3 -0.13 -0.12 -0.27 -0.04 1.67 1.11 2qp1R1 ARG 90 HD2 -0.10 -0.06 -0.08 -0.04 3.22 2.94 2qp1R1 ARG 90 HD3 -0.20 -0.04 -0.07 -0.04 3.22 2.88 2qp1R1 GLN 91 H -0.70 -0.15 0.15 -0.55 8.47 7.22 2qp1R1 GLN 91 HA -0.10 -0.08 0.46 -0.75 4.36 3.89 2qp1R1 GLN 91 HB2 0.08 -0.08 -0.17 -0.04 2.15 1.94 2qp1R1 GLN 91 HB3 -0.02 0.32 0.15 -0.04 2.02 2.43 2qp1R1 GLN 91 HG2 0.10 -0.04 -0.00 -0.04 2.40 2.42 2qp1R1 GLN 91 HG3 0.12 0.26 -0.05 -0.04 2.39 2.69 2qp1R1 GLN 91 HE21 0.17 -0.02 0.03 -0.04 6.97 7.10 2qp1R1 GLN 91 HE22 0.14 0.01 0.00 -0.04 7.69 7.81 2qp1R1 TRP 92 H 0.27 0.04 0.20 -0.55 7.97 7.93 2qp1R1 TRP 92 HA 0.07 0.22 0.85 -0.75 4.62 5.01 2qp1R1 TRP 92 HB2 0.02 -0.04 0.15 -0.04 3.23 3.32 2qp1R1 TRP 92 HB3 -0.01 -0.02 0.13 -0.04 3.23 3.29 2qp1R1 TRP 92 HD1 0.01 -0.04 0.02 -0.04 7.22 7.17 2qp1R1 TRP 92 HE1 0.00 0.00 -0.02 -0.04 10.20 10.14 2qp1R1 TRP 92 HE3 -0.07 0.09 0.13 -0.04 7.59 7.70 2qp1R1 TRP 92 HZ2 0.00 0.00 -0.03 -0.04 7.44 7.38 2qp1R1 TRP 92 HZ3 -0.00 -0.07 -0.01 -0.04 7.13 7.00 2qp1R1 TRP 92 HH2 0.01 0.00 -0.03 -0.04 7.19 7.12 2qp1R1 PHE 93 H 0.39 0.40 0.37 -0.55 8.34 8.96 2qp1R1 PHE 93 HA 0.09 -0.19 0.63 -0.75 4.62 4.40 2qp1R1 PHE 93 HB2 0.05 0.06 0.16 -0.04 3.15 3.37 2qp1R1 PHE 93 HB3 0.06 0.09 -0.38 -0.04 3.06 2.79 2qp1R1 PHE 93 HD2 0.02 0.03 -0.27 -0.04 7.28 7.02 2qp1R1 PHE 93 HE2 0.01 -0.01 -0.38 -0.04 7.38 6.96 2qp1R1 PHE 93 HZ 0.03 0.02 -0.23 -0.04 7.32 7.11 2qp1R1 THR 94 H 0.06 0.36 0.24 -0.55 8.28 8.39 2qp1R1 THR 94 HA -0.48 0.24 1.01 -0.75 4.39 4.41 2qp1R1 THR 94 HB -0.25 0.11 0.13 -0.04 4.32 4.28 2qp1R1 THR 94 HG23 -0.96 0.02 0.01 -0.04 1.22 0.25 2qp1R1 ASP 95 H -0.02 0.29 0.16 -0.55 8.40 8.28 2qp1R1 ASP 95 HA 0.12 0.15 1.07 -0.75 4.63 5.22 2qp1R1 ASP 95 HB2 0.08 0.40 -0.08 -0.04 2.71 3.07 2qp1R1 ASP 95 HB3 0.10 -0.09 0.05 -0.04 2.70 2.72 2qp1R1 VAL 96 H 0.09 0.63 0.32 -0.55 8.24 8.73 2qp1R1 VAL 96 HA 0.08 0.42 0.80 -0.75 4.13 4.67 2qp1R1 VAL 96 HB 0.16 -0.17 -0.06 -0.04 2.12 2.01 2qp1R1 VAL 96 HG13 0.19 0.02 -0.29 -0.04 0.97 0.85 2qp1R1 VAL 96 HG23 0.14 -0.03 -0.12 -0.04 0.95 0.89 2qp1R1 LYS 97 H 0.05 0.19 0.29 -0.55 8.42 8.39 2qp1R1 LYS 97 HA 0.05 0.16 0.94 -0.75 4.32 4.71 2qp1R1 LYS 97 HB2 0.03 0.01 0.04 -0.04 1.87 1.91 2qp1R1 LYS 97 HB3 0.03 -0.15 0.07 -0.04 1.79 1.69 2qp1R1 LYS 97 HG2 0.02 0.10 -0.07 -0.04 1.46 1.47 2qp1R1 LYS 97 HG3 0.03 0.10 0.15 -0.04 1.46 1.70 2qp1R1 LYS 97 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2qp1R1 LYS 97 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.57 2qp1R1 LYS 97 HE2 0.02 0.06 0.08 -0.04 2.99 3.10 2qp1R1 LYS 97 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 2qp1R1 ILE 98 H 0.05 -0.15 0.07 -0.55 8.25 7.67 2qp1R1 ILE 98 HA 0.02 -0.02 0.42 -0.75 4.18 3.85 2qp1R1 ILE 98 HB 0.03 0.42 -0.29 -0.04 1.89 2.01 2qp1R1 ILE 98 HG12 0.01 0.03 -0.15 -0.04 1.49 1.33 2qp1R1 ILE 98 HG13 -0.06 -0.05 -0.12 -0.04 1.21 0.95 2qp1R1 ILE 98 HG23 -0.00 -0.08 -0.38 -0.04 0.93 0.42 2qp1R1 ILE 98 HD13 0.11 -0.03 -0.20 -0.04 0.88 0.72 2qp1R1 THR 99 H -0.02 0.79 0.39 -0.55 8.28 8.90 2qp1R1 THR 99 HA -0.01 0.14 0.57 -0.75 4.39 4.34 2qp1R1 THR 99 HB -0.01 0.02 0.13 -0.04 4.32 4.41 2qp1R1 THR 99 HG23 -0.00 0.06 -0.04 -0.04 1.22 1.19 2qp1R1 GLY 100 H -0.03 0.02 0.14 -0.55 8.43 8.01 2qp1R1 GLY 100 HA2 -0.03 0.15 0.70 -0.51 4.01 4.33 2qp1R1 GLY 100 HA3 -0.04 -0.32 0.68 -0.51 4.01 3.82 2qp1R1 ILE 101 H -0.04 0.02 0.24 -0.55 8.25 7.93 2qp1R1 ILE 101 HA -0.01 0.01 0.45 -0.75 4.18 3.88 2qp1R1 ILE 101 HB -0.01 0.20 -0.07 -0.04 1.89 1.97 2qp1R1 ILE 101 HG12 -0.02 -0.16 -0.15 -0.04 1.49 1.12 2qp1R1 ILE 101 HG13 -0.00 -0.07 -0.05 -0.04 1.21 1.05 2qp1R1 ILE 101 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 2qp1R1 ILE 101 HD13 0.02 0.02 0.06 -0.04 0.88 0.93 2qp1R1 SER 102 H 0.00 0.26 0.21 -0.55 8.46 8.39 2qp1R1 SER 102 HA -0.00 0.07 0.36 -0.75 4.49 4.17 2qp1R1 SER 102 HB2 -0.00 -0.20 0.19 -0.04 3.95 3.90 2qp1R1 SER 102 HB3 -0.01 0.35 -0.01 -0.04 3.93 4.22 2qp1R1 ALA 103 H 0.00 0.11 0.03 -0.55 8.40 8.00 2qp1R1 ALA 103 HA 0.01 0.27 0.13 -0.75 4.34 4.00 2qp1R1 ALA 103 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37