============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 5 0.840 16.049 -9.398 52.102 -99.200 -91.000 PHE 6 1.000 10.968 -4.249 56.341 -99.200 -91.000 PHE 31 1.000 21.822 -4.659 47.950 -99.200 -91.000 PHE 36 1.000 16.840 -7.758 40.498 -99.200 -91.000 TYR 39 0.840 18.417 -14.203 48.079 -99.200 -91.000 PHE 47 1.000 13.290 -4.581 44.837 -99.200 -91.000 PHE 55 1.000 11.214 6.073 50.264 -99.200 -91.000 PHE 61 1.000 29.594 4.379 44.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qieG1 MET 1 HA -0.00 -0.01 0.30 -0.75 4.52 4.05 2qieG1 MET 1 HB2 0.03 -0.04 0.30 -0.04 2.15 2.39 2qieG1 MET 1 HB3 0.05 -0.03 0.27 -0.04 2.03 2.27 2qieG1 MET 1 HG2 -0.02 0.20 -0.10 -0.04 2.63 2.68 2qieG1 MET 1 HG3 0.01 -0.05 0.02 -0.04 2.56 2.50 2qieG1 MET 1 HE3 -0.08 -0.04 -0.44 -0.04 2.10 1.51 2qieG1 LYS 2 H -0.02 0.17 0.11 -0.55 8.42 8.12 2qieG1 LYS 2 HA -0.03 0.07 0.41 -0.75 4.32 4.02 2qieG1 LYS 2 HB2 -0.04 -0.09 0.27 -0.04 1.87 1.97 2qieG1 LYS 2 HB3 -0.05 -0.03 0.00 -0.04 1.79 1.67 2qieG1 LYS 2 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.38 2qieG1 LYS 2 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 2qieG1 LYS 2 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.65 2qieG1 LYS 2 HD3 -0.02 -0.08 0.00 -0.04 1.68 1.54 2qieG1 LYS 2 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2qieG1 LYS 2 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2qieG1 VAL 3 H -0.06 0.75 0.53 -0.55 8.24 8.92 2qieG1 VAL 3 HA -0.15 0.23 1.09 -0.75 4.13 4.55 2qieG1 VAL 3 HB -0.11 -0.04 0.15 -0.04 2.12 2.07 2qieG1 VAL 3 HG13 -0.18 -0.01 -0.11 -0.04 0.97 0.63 2qieG1 VAL 3 HG23 0.15 0.04 -0.04 -0.04 0.95 1.06 2qieG1 LEU 4 H -0.26 0.85 0.47 -0.55 8.37 8.88 2qieG1 LEU 4 HA -0.43 0.31 1.00 -0.75 4.35 4.47 2qieG1 LEU 4 HB2 -0.01 -0.11 0.05 -0.04 1.64 1.53 2qieG1 LEU 4 HB3 -0.38 0.01 -0.00 -0.04 1.64 1.22 2qieG1 LEU 4 HG -0.10 -0.02 -0.27 -0.04 1.64 1.21 2qieG1 LEU 4 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.82 2qieG1 LEU 4 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.67 2qieG1 TYR 5 H -0.50 0.57 0.36 -0.55 8.29 8.17 2qieG1 TYR 5 HA -0.16 0.07 0.96 -0.75 4.56 4.67 2qieG1 TYR 5 HB2 -0.22 0.23 0.13 -0.04 3.06 3.16 2qieG1 TYR 5 HB3 -0.17 -0.12 -0.17 -0.04 2.98 2.48 2qieG1 TYR 5 HD2 -0.15 0.01 -0.26 -0.04 7.15 6.72 2qieG1 TYR 5 HE2 -0.04 -0.02 -0.23 -0.04 6.85 6.52 2qieG1 PHE 6 H 0.16 0.30 0.24 -0.55 8.34 8.49 2qieG1 PHE 6 HA 0.03 0.18 0.89 -0.75 4.62 4.98 2qieG1 PHE 6 HB2 0.04 0.11 0.07 -0.04 3.15 3.33 2qieG1 PHE 6 HB3 0.03 -0.08 0.12 -0.04 3.06 3.09 2qieG1 PHE 6 HD2 0.01 0.10 -0.09 -0.04 7.28 7.26 2qieG1 PHE 6 HE2 -0.03 -0.03 -0.12 -0.04 7.38 7.16 2qieG1 PHE 6 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.13 2qieG1 ALA 7 H 0.19 0.15 0.16 -0.55 8.40 8.36 2qieG1 ALA 7 HA 0.08 0.10 0.36 -0.75 4.34 4.12 2qieG1 ALA 7 HB3 0.09 0.06 0.09 -0.04 1.41 1.61 2qieG1 GLU 8 H 0.05 0.21 0.23 -0.55 8.60 8.54 2qieG1 GLU 8 HA 0.00 0.06 0.42 -0.75 4.29 4.03 2qieG1 GLU 8 HB2 0.01 0.04 0.15 -0.04 2.09 2.24 2qieG1 GLU 8 HB3 0.02 0.02 0.14 -0.04 1.99 2.14 2qieG1 GLU 8 HG2 0.04 -0.02 0.14 -0.04 2.34 2.47 2qieG1 GLU 8 HG3 0.03 0.05 -0.09 -0.04 2.34 2.28 2qieG1 ILE 9 H 0.02 0.25 -0.15 -0.55 8.25 7.82 2qieG1 ILE 9 HA -0.10 0.09 0.58 -0.75 4.18 3.99 2qieG1 ILE 9 HB -0.01 0.11 0.10 -0.04 1.89 2.04 2qieG1 ILE 9 HG12 -0.08 0.04 -0.02 -0.04 1.49 1.38 2qieG1 ILE 9 HG13 0.01 -0.14 0.03 -0.04 1.21 1.07 2qieG1 ILE 9 HG23 -0.24 0.01 -0.06 -0.04 0.93 0.60 2qieG1 ILE 9 HD13 -0.09 0.04 -0.09 -0.04 0.88 0.70 2qieG1 LYS 10 H -0.01 0.29 -0.46 -0.55 8.42 7.68 2qieG1 LYS 10 HA -0.11 0.28 0.51 -0.75 4.32 4.25 2qieG1 LYS 10 HB2 -0.05 0.10 -0.39 -0.04 1.87 1.49 2qieG1 LYS 10 HB3 -0.00 0.10 -0.17 -0.04 1.79 1.68 2qieG1 LYS 10 HG2 -0.03 -0.03 -0.45 -0.04 1.46 0.91 2qieG1 LYS 10 HG3 -0.05 0.04 -0.44 -0.04 1.46 0.96 2qieG1 LYS 10 HD2 -0.10 0.14 -0.00 -0.04 1.69 1.69 2qieG1 LYS 10 HD3 -0.00 -0.09 -0.06 -0.04 1.68 1.50 2qieG1 LYS 10 HE2 -0.01 0.00 -0.13 -0.04 2.99 2.81 2qieG1 LYS 10 HE3 -0.03 -0.05 -0.21 -0.04 2.99 2.66 2qieG1 ASP 11 H -0.03 0.20 -0.27 -0.55 8.40 7.75 2qieG1 ASP 11 HA -0.04 0.05 0.35 -0.75 4.63 4.25 2qieG1 ASP 11 HB2 -0.02 0.10 0.19 -0.04 2.71 2.94 2qieG1 ASP 11 HB3 -0.02 0.01 -0.01 -0.04 2.70 2.64 2qieG1 ILE 12 H -0.08 0.55 -0.07 -0.55 8.25 8.10 2qieG1 ILE 12 HA -0.06 0.03 0.29 -0.75 4.18 3.69 2qieG1 ILE 12 HB -0.11 0.01 0.11 -0.04 1.89 1.86 2qieG1 ILE 12 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.42 2qieG1 ILE 12 HG13 -0.04 0.02 0.11 -0.04 1.21 1.27 2qieG1 ILE 12 HG23 -0.07 0.01 -0.18 -0.04 0.93 0.64 2qieG1 ILE 12 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.81 2qieG1 LEU 13 H -0.24 0.40 -0.21 -0.55 8.37 7.77 2qieG1 LEU 13 HA -0.32 0.06 0.56 -0.75 4.35 3.90 2qieG1 LEU 13 HB2 -0.51 0.09 0.07 -0.04 1.64 1.25 2qieG1 LEU 13 HB3 -0.65 -0.04 0.03 -0.04 1.64 0.94 2qieG1 LEU 13 HG -0.51 0.01 0.05 -0.04 1.64 1.14 2qieG1 LEU 13 HD13 -1.29 -0.01 -0.08 -0.04 0.93 -0.49 2qieG1 LEU 13 HD23 -1.16 -0.01 -0.06 -0.04 0.89 -0.39 2qieG1 GLN 14 H -0.13 0.17 -0.70 -0.55 8.47 7.27 2qieG1 GLN 14 HA -0.06 0.03 0.30 -0.75 4.36 3.87 2qieG1 GLN 14 HB2 -0.06 0.12 -0.06 -0.04 2.15 2.11 2qieG1 GLN 14 HB3 -0.04 -0.13 0.18 -0.04 2.02 1.98 2qieG1 GLN 14 HG2 -0.05 0.08 0.05 -0.04 2.40 2.44 2qieG1 GLN 14 HG3 -0.07 0.14 -0.33 -0.04 2.39 2.09 2qieG1 GLN 14 HE21 -0.02 -0.09 -0.00 -0.04 6.97 6.82 2qieG1 GLN 14 HE22 -0.03 0.05 0.00 -0.04 7.69 7.67 2qieG1 LYS 15 H -0.12 0.26 -0.21 -0.55 8.42 7.79 2qieG1 LYS 15 HA -0.03 0.02 0.69 -0.75 4.32 4.25 2qieG1 LYS 15 HB2 0.02 0.04 0.03 -0.04 1.87 1.92 2qieG1 LYS 15 HB3 -0.03 0.09 -0.18 -0.04 1.79 1.63 2qieG1 LYS 15 HG2 -0.20 0.06 -0.27 -0.04 1.46 1.01 2qieG1 LYS 15 HG3 0.02 -0.04 -0.33 -0.04 1.46 1.07 2qieG1 LYS 15 HD2 0.09 -0.06 -0.15 -0.04 1.69 1.53 2qieG1 LYS 15 HD3 0.08 0.07 -0.03 -0.04 1.68 1.75 2qieG1 LYS 15 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 2qieG1 LYS 15 HE3 -0.12 0.09 -0.03 -0.04 2.99 2.89 2qieG1 ALA 16 H -0.02 0.07 0.16 -0.55 8.40 8.06 2qieG1 ALA 16 HA -0.11 0.24 0.89 -0.75 4.34 4.61 2qieG1 ALA 16 HB3 -0.11 -0.03 0.15 -0.04 1.41 1.38 2qieG1 GLN 17 H -0.03 0.01 0.19 -0.55 8.47 8.09 2qieG1 GLN 17 HA -0.14 0.31 0.88 -0.75 4.36 4.65 2qieG1 GLN 17 HB2 -0.02 -0.04 0.07 -0.04 2.15 2.12 2qieG1 GLN 17 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 2qieG1 GLN 17 HG2 -0.08 0.03 -0.04 -0.04 2.40 2.28 2qieG1 GLN 17 HG3 -0.06 -0.10 0.01 -0.04 2.39 2.20 2qieG1 GLN 17 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 2qieG1 GLN 17 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.58 2qieG1 GLU 18 H -0.07 0.63 0.38 -0.55 8.60 8.99 2qieG1 GLU 18 HA 0.04 -0.01 0.01 -0.75 4.29 3.58 2qieG1 GLU 18 HB2 0.11 -0.02 0.12 -0.04 2.09 2.26 2qieG1 GLU 18 HB3 0.20 0.14 0.14 -0.04 1.99 2.42 2qieG1 GLU 18 HG2 0.22 -0.00 -0.06 -0.04 2.34 2.45 2qieG1 GLU 18 HG3 0.13 -0.01 -0.38 -0.04 2.34 2.04 2qieG1 ASP 19 H 0.04 0.17 0.08 -0.55 8.40 8.14 2qieG1 ASP 19 HA 0.02 0.33 0.82 -0.75 4.63 5.04 2qieG1 ASP 19 HB2 0.02 -0.07 0.10 -0.04 2.71 2.72 2qieG1 ASP 19 HB3 0.02 0.07 -0.10 -0.04 2.70 2.65 2qieG1 ILE 20 H 0.05 0.66 0.19 -0.55 8.25 8.60 2qieG1 ILE 20 HA 0.04 0.08 0.85 -0.75 4.18 4.39 2qieG1 ILE 20 HB 0.11 0.07 0.09 -0.04 1.89 2.11 2qieG1 ILE 20 HG12 0.10 -0.03 -0.32 -0.04 1.49 1.19 2qieG1 ILE 20 HG13 0.11 -0.01 -0.10 -0.04 1.21 1.17 2qieG1 ILE 20 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.68 2qieG1 ILE 20 HD13 0.05 0.02 -0.09 -0.04 0.88 0.82 2qieG1 VAL 21 H 0.03 0.12 0.06 -0.55 8.24 7.90 2qieG1 VAL 21 HA 0.02 0.16 0.53 -0.75 4.13 4.09 2qieG1 VAL 21 HB 0.02 -0.05 0.15 -0.04 2.12 2.19 2qieG1 VAL 21 HG13 0.01 0.00 -0.15 -0.04 0.97 0.79 2qieG1 VAL 21 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 2qieG1 LEU 22 H 0.03 0.25 0.22 -0.55 8.37 8.33 2qieG1 LEU 22 HA 0.05 0.01 0.36 -0.75 4.35 4.01 2qieG1 LEU 22 HB2 0.04 -0.10 0.04 -0.04 1.64 1.58 2qieG1 LEU 22 HB3 0.06 0.11 -0.08 -0.04 1.64 1.68 2qieG1 LEU 22 HG 0.05 0.19 0.10 -0.04 1.64 1.94 2qieG1 LEU 22 HD13 0.07 -0.03 -0.25 -0.04 0.93 0.68 2qieG1 LEU 22 HD23 0.11 -0.02 -0.18 -0.04 0.89 0.77 2qieG1 GLU 23 H 0.03 0.12 0.19 -0.55 8.60 8.40 2qieG1 GLU 23 HA 0.02 0.09 0.52 -0.75 4.29 4.16 2qieG1 GLU 23 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 2qieG1 GLU 23 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 2qieG1 GLU 23 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 2qieG1 GLU 23 HG3 0.02 0.03 0.11 -0.04 2.34 2.46 2qieG1 GLN 24 H 0.05 0.23 -0.00 -0.55 8.47 8.19 2qieG1 GLN 24 HA 0.03 0.10 0.27 -0.75 4.36 4.01 2qieG1 GLN 24 HB2 0.03 -0.07 0.16 -0.04 2.15 2.22 2qieG1 GLN 24 HB3 0.03 0.12 -0.06 -0.04 2.02 2.06 2qieG1 GLN 24 HG2 0.05 -0.12 -0.14 -0.04 2.40 2.15 2qieG1 GLN 24 HG3 0.08 0.29 -0.28 -0.04 2.39 2.43 2qieG1 GLN 24 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.91 2qieG1 GLN 24 HE22 0.04 0.04 -0.00 -0.04 7.69 7.72 2qieG1 ALA 25 H 0.04 0.08 0.12 -0.55 8.40 8.09 2qieG1 ALA 25 HA 0.11 0.14 0.52 -0.75 4.34 4.36 2qieG1 ALA 25 HB3 0.09 -0.01 0.11 -0.04 1.41 1.56 2qieG1 LEU 26 H 0.16 0.32 0.30 -0.55 8.37 8.61 2qieG1 LEU 26 HA 0.18 0.14 0.85 -0.75 4.35 4.77 2qieG1 LEU 26 HB2 0.08 0.16 -0.03 -0.04 1.64 1.81 2qieG1 LEU 26 HB3 0.08 -0.04 0.06 -0.04 1.64 1.70 2qieG1 LEU 26 HG 0.12 0.15 -0.11 -0.04 1.64 1.76 2qieG1 LEU 26 HD13 0.17 -0.00 -0.04 -0.04 0.93 1.02 2qieG1 LEU 26 HD23 0.12 -0.01 -0.11 -0.04 0.89 0.85 2qieG1 THR 27 H -0.22 0.06 0.14 -0.55 8.28 7.71 2qieG1 THR 27 HA -0.62 0.29 0.67 -0.75 4.39 3.99 2qieG1 THR 27 HB -0.33 0.05 0.16 -0.04 4.32 4.16 2qieG1 THR 27 HG23 -0.97 0.03 -0.00 -0.04 1.22 0.24 2qieG1 VAL 28 H -0.14 0.37 0.09 -0.55 8.24 8.01 2qieG1 VAL 28 HA 0.01 0.09 0.52 -0.75 4.13 3.99 2qieG1 VAL 28 HB -0.03 0.09 0.14 -0.04 2.12 2.28 2qieG1 VAL 28 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.85 2qieG1 VAL 28 HG23 -0.04 0.07 -0.08 -0.04 0.95 0.85 2qieG1 GLN 29 H -0.05 0.38 0.12 -0.55 8.47 8.37 2qieG1 GLN 29 HA 0.03 0.10 0.52 -0.75 4.36 4.25 2qieG1 GLN 29 HB2 -0.01 0.06 0.14 -0.04 2.15 2.30 2qieG1 GLN 29 HB3 -0.02 -0.05 0.09 -0.04 2.02 2.00 2qieG1 GLN 29 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 2qieG1 GLN 29 HG3 0.02 0.00 -0.11 -0.04 2.39 2.26 2qieG1 GLN 29 HE21 0.05 0.05 0.01 -0.04 6.97 7.04 2qieG1 GLN 29 HE22 0.04 0.01 -0.00 -0.04 7.69 7.70 2qieG1 GLN 30 H -0.03 0.05 -0.18 -0.55 8.47 7.77 2qieG1 GLN 30 HA 0.01 0.07 0.45 -0.75 4.36 4.14 2qieG1 GLN 30 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.17 2qieG1 GLN 30 HB3 0.03 0.08 -0.02 -0.04 2.02 2.07 2qieG1 GLN 30 HG2 0.01 0.07 0.05 -0.04 2.40 2.49 2qieG1 GLN 30 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.33 2qieG1 GLN 30 HE21 0.07 0.06 0.03 -0.04 6.97 7.09 2qieG1 GLN 30 HE22 0.01 0.02 0.03 -0.04 7.69 7.70 2qieG1 PHE 31 H 0.14 0.24 -0.57 -0.55 8.34 7.60 2qieG1 PHE 31 HA -0.03 0.06 0.41 -0.75 4.62 4.30 2qieG1 PHE 31 HB2 -0.02 0.06 0.02 -0.04 3.15 3.17 2qieG1 PHE 31 HB3 -0.02 0.11 0.10 -0.04 3.06 3.21 2qieG1 PHE 31 HD2 0.01 0.00 -0.18 -0.04 7.28 7.07 2qieG1 PHE 31 HE2 0.03 0.03 -0.13 -0.04 7.38 7.27 2qieG1 PHE 31 HZ 0.02 0.04 -0.10 -0.04 7.32 7.24 2qieG1 GLU 32 H 0.12 0.58 0.02 -0.55 8.60 8.78 2qieG1 GLU 32 HA -0.21 0.05 0.44 -0.75 4.29 3.81 2qieG1 GLU 32 HB2 0.03 0.03 0.23 -0.04 2.09 2.35 2qieG1 GLU 32 HB3 -0.02 0.00 -0.03 -0.04 1.99 1.91 2qieG1 GLU 32 HG2 0.10 0.02 0.02 -0.04 2.34 2.44 2qieG1 GLU 32 HG3 0.13 0.03 0.03 -0.04 2.34 2.50 2qieG1 ASP 33 H -0.03 0.62 -0.13 -0.55 8.40 8.31 2qieG1 ASP 33 HA 0.10 0.01 0.33 -0.75 4.63 4.31 2qieG1 ASP 33 HB2 -0.01 0.10 0.16 -0.04 2.71 2.92 2qieG1 ASP 33 HB3 0.02 -0.03 -0.00 -0.04 2.70 2.65 2qieG1 LEU 34 H -0.12 0.53 -0.19 -0.55 8.37 8.04 2qieG1 LEU 34 HA -0.09 -0.01 0.38 -0.75 4.35 3.87 2qieG1 LEU 34 HB2 -0.17 0.11 0.14 -0.04 1.64 1.68 2qieG1 LEU 34 HB3 -0.16 -0.02 0.01 -0.04 1.64 1.42 2qieG1 LEU 34 HG -0.04 -0.01 0.03 -0.04 1.64 1.58 2qieG1 LEU 34 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2qieG1 LEU 34 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 2qieG1 LEU 35 H -0.41 0.51 -0.37 -0.55 8.37 7.55 2qieG1 LEU 35 HA -0.27 0.00 0.46 -0.75 4.35 3.79 2qieG1 LEU 35 HB2 -0.59 0.10 0.10 -0.04 1.64 1.22 2qieG1 LEU 35 HB3 -0.64 0.12 0.14 -0.04 1.64 1.22 2qieG1 LEU 35 HG -0.04 -0.02 -0.15 -0.04 1.64 1.40 2qieG1 LEU 35 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2qieG1 LEU 35 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 2qieG1 PHE 36 H -0.34 0.51 -0.10 -0.55 8.34 7.86 2qieG1 PHE 36 HA 0.05 0.16 0.28 -0.75 4.62 4.35 2qieG1 PHE 36 HB2 0.01 0.08 0.05 -0.04 3.15 3.25 2qieG1 PHE 36 HB3 0.03 -0.06 0.01 -0.04 3.06 3.00 2qieG1 PHE 36 HD2 0.07 -0.01 -0.10 -0.04 7.28 7.19 2qieG1 PHE 36 HE2 0.19 -0.03 -0.13 -0.04 7.38 7.36 2qieG1 PHE 36 HZ 0.13 -0.00 -0.04 -0.04 7.32 7.36 2qieG1 GLU 37 H 0.04 0.37 -0.19 -0.55 8.60 8.27 2qieG1 GLU 37 HA 0.03 0.01 0.46 -0.75 4.29 4.04 2qieG1 GLU 37 HB2 -0.05 0.12 0.11 -0.04 2.09 2.23 2qieG1 GLU 37 HB3 -0.03 -0.04 -0.04 -0.04 1.99 1.84 2qieG1 GLU 37 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 2qieG1 GLU 37 HG3 -0.01 -0.06 -0.06 -0.04 2.34 2.17 2qieG1 ARG 38 H -0.12 0.39 -0.29 -0.55 8.46 7.89 2qieG1 ARG 38 HA -0.22 0.02 0.53 -0.75 4.34 3.91 2qieG1 ARG 38 HB2 -0.26 0.01 0.10 -0.04 1.90 1.71 2qieG1 ARG 38 HB3 -0.45 0.10 0.11 -0.04 1.80 1.52 2qieG1 ARG 38 HG2 -1.06 -0.00 -0.07 -0.04 1.67 0.50 2qieG1 ARG 38 HG3 -0.35 -0.05 0.05 -0.04 1.67 1.27 2qieG1 ARG 38 HD2 -0.42 0.02 -0.05 -0.04 3.22 2.73 2qieG1 ARG 38 HD3 -0.29 -0.04 -0.04 -0.04 3.22 2.82 2qieG1 TYR 39 H -0.00 0.48 -0.20 -0.55 8.29 8.02 2qieG1 TYR 39 HA -0.01 0.16 0.87 -0.75 4.56 4.82 2qieG1 TYR 39 HB2 -0.03 0.11 0.13 -0.04 3.06 3.24 2qieG1 TYR 39 HB3 -0.04 -0.14 0.05 -0.04 2.98 2.80 2qieG1 TYR 39 HD2 -0.08 0.01 -0.01 -0.04 7.15 7.02 2qieG1 TYR 39 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.71 2qieG1 PRO 40 HA 0.10 0.13 0.51 -0.51 4.44 4.67 2qieG1 PRO 40 HB2 0.04 -0.04 0.01 -0.04 2.28 2.24 2qieG1 PRO 40 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 2qieG1 PRO 40 HG2 0.02 -0.02 0.05 -0.04 2.03 2.04 2qieG1 PRO 40 HG3 0.03 0.14 0.04 -0.04 2.03 2.19 2qieG1 PRO 40 HD2 0.07 0.04 0.13 -0.04 3.68 3.88 2qieG1 PRO 40 HD3 0.01 0.31 -0.55 -0.04 3.65 3.39 2qieG1 GLN 41 H 0.08 0.18 -0.23 -0.55 8.47 7.96 2qieG1 GLN 41 HA 0.02 0.06 0.27 -0.75 4.36 3.96 2qieG1 GLN 41 HB2 0.01 -0.00 0.09 -0.04 2.15 2.20 2qieG1 GLN 41 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 2qieG1 GLN 41 HG2 -0.01 0.01 -0.27 -0.04 2.40 2.09 2qieG1 GLN 41 HG3 -0.01 0.08 -0.09 -0.04 2.39 2.33 2qieG1 GLN 41 HE21 0.37 0.07 0.02 -0.04 6.97 7.39 2qieG1 GLN 41 HE22 -0.05 0.06 -0.09 -0.04 7.69 7.56 2qieG1 ILE 42 H 0.11 0.37 -0.52 -0.55 8.25 7.66 2qieG1 ILE 42 HA 0.04 0.18 0.97 -0.75 4.18 4.62 2qieG1 ILE 42 HB 0.07 -0.06 0.08 -0.04 1.89 1.94 2qieG1 ILE 42 HG12 0.14 0.10 -0.01 -0.04 1.49 1.68 2qieG1 ILE 42 HG13 0.35 0.07 -0.20 -0.04 1.21 1.39 2qieG1 ILE 42 HG23 -0.10 -0.01 -0.12 -0.04 0.93 0.67 2qieG1 ILE 42 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.73 2qieG1 ASN 43 H 0.04 0.51 -0.03 -0.55 8.53 8.50 2qieG1 ASN 43 HA -0.37 0.07 0.12 -0.75 4.76 3.83 2qieG1 ASN 43 HB2 -0.78 -0.05 0.13 -0.04 2.88 2.14 2qieG1 ASN 43 HB3 -0.18 0.04 0.16 -0.04 2.79 2.76 2qieG1 ASN 43 HD21 -0.04 -0.09 0.05 -0.04 7.03 6.91 2qieG1 ASN 43 HD22 -0.02 -0.03 0.14 -0.04 7.74 7.78 2qieG1 ASN 44 H -0.02 0.05 -0.58 -0.55 8.53 7.43 2qieG1 ASN 44 HA -0.07 0.14 0.78 -0.75 4.76 4.86 2qieG1 ASN 44 HB2 -0.03 -0.02 -0.01 -0.04 2.88 2.78 2qieG1 ASN 44 HB3 -0.00 0.01 -0.04 -0.04 2.79 2.71 2qieG1 ASN 44 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.94 2qieG1 ASN 44 HD22 0.00 -0.00 -0.11 -0.04 7.74 7.59 2qieG1 LYS 45 H 0.11 0.56 0.02 -0.55 8.42 8.55 2qieG1 LYS 45 HA 0.09 0.01 0.31 -0.75 4.32 3.98 2qieG1 LYS 45 HB2 0.21 0.12 0.07 -0.04 1.87 2.23 2qieG1 LYS 45 HB3 0.16 -0.06 0.04 -0.04 1.79 1.89 2qieG1 LYS 45 HG2 0.06 -0.02 0.07 -0.04 1.46 1.54 2qieG1 LYS 45 HG3 0.05 -0.02 0.03 -0.04 1.46 1.48 2qieG1 LYS 45 HD2 0.06 -0.03 0.02 -0.04 1.69 1.70 2qieG1 LYS 45 HD3 0.04 -0.01 -0.11 -0.04 1.68 1.56 2qieG1 LYS 45 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 2qieG1 LYS 45 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2qieG1 LYS 46 H 0.14 0.08 0.18 -0.55 8.42 8.27 2qieG1 LYS 46 HA 0.02 0.16 0.57 -0.75 4.32 4.32 2qieG1 LYS 46 HB2 0.07 -0.04 0.14 -0.04 1.87 2.01 2qieG1 LYS 46 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 2qieG1 LYS 46 HG2 0.05 -0.04 0.12 -0.04 1.46 1.55 2qieG1 LYS 46 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2qieG1 LYS 46 HD2 0.02 0.11 -0.28 -0.04 1.69 1.50 2qieG1 LYS 46 HD3 0.01 0.02 0.01 -0.04 1.68 1.69 2qieG1 LYS 46 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 2qieG1 LYS 46 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.91 2qieG1 PHE 47 H -0.25 0.28 0.17 -0.55 8.34 7.99 2qieG1 PHE 47 HA 0.08 0.02 0.48 -0.75 4.62 4.45 2qieG1 PHE 47 HB2 0.13 0.05 -0.29 -0.04 3.15 3.00 2qieG1 PHE 47 HB3 0.11 0.05 -0.24 -0.04 3.06 2.94 2qieG1 PHE 47 HD2 0.13 0.05 -0.50 -0.04 7.28 6.92 2qieG1 PHE 47 HE2 0.22 0.04 -0.13 -0.04 7.38 7.48 2qieG1 PHE 47 HZ 0.13 -0.01 -0.09 -0.04 7.32 7.32 2qieG1 GLN 48 H 0.18 0.51 0.21 -0.55 8.47 8.83 2qieG1 GLN 48 HA 0.04 0.08 0.78 -0.75 4.36 4.51 2qieG1 GLN 48 HB2 0.24 0.05 0.08 -0.04 2.15 2.47 2qieG1 GLN 48 HB3 0.16 -0.01 0.14 -0.04 2.02 2.27 2qieG1 GLN 48 HG2 -0.22 -0.03 0.05 -0.04 2.40 2.16 2qieG1 GLN 48 HG3 -0.05 -0.00 0.03 -0.04 2.39 2.33 2qieG1 GLN 48 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.83 2qieG1 GLN 48 HE22 -0.03 -0.00 -0.08 -0.04 7.69 7.54 2qieG1 VAL 49 H 0.15 0.17 0.22 -0.55 8.24 8.23 2qieG1 VAL 49 HA 0.22 0.30 1.00 -0.75 4.13 4.89 2qieG1 VAL 49 HB 0.11 -0.04 0.07 -0.04 2.12 2.22 2qieG1 VAL 49 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 2qieG1 VAL 49 HG23 0.32 0.02 -0.16 -0.04 0.95 1.09 2qieG1 ALA 50 H 0.06 0.61 0.30 -0.55 8.40 8.82 2qieG1 ALA 50 HA 0.01 0.27 1.01 -0.75 4.34 4.88 2qieG1 ALA 50 HB3 -0.13 -0.04 -0.13 -0.04 1.41 1.07 2qieG1 VAL 51 H -0.03 0.47 0.20 -0.55 8.24 8.32 2qieG1 VAL 51 HA -0.07 0.29 1.12 -0.75 4.13 4.71 2qieG1 VAL 51 HB -0.03 0.00 0.08 -0.04 2.12 2.13 2qieG1 VAL 51 HG13 -0.05 0.02 -0.03 -0.04 0.97 0.87 2qieG1 VAL 51 HG23 -0.07 0.01 -0.16 -0.04 0.95 0.68 2qieG1 ASN 52 H -0.05 0.72 0.29 -0.55 8.53 8.95 2qieG1 ASN 52 HA -0.04 0.00 0.36 -0.75 4.76 4.33 2qieG1 ASN 52 HB2 -0.03 0.10 -0.08 -0.04 2.88 2.83 2qieG1 ASN 52 HB3 -0.03 0.02 0.21 -0.04 2.79 2.95 2qieG1 ASN 52 HD21 -0.02 -0.02 0.05 -0.04 7.03 7.00 2qieG1 ASN 52 HD22 -0.02 0.04 0.02 -0.04 7.74 7.74 2qieG1 GLU 53 H -0.07 0.05 -0.40 -0.55 8.60 7.63 2qieG1 GLU 53 HA -0.13 -0.02 0.13 -0.75 4.29 3.51 2qieG1 GLU 53 HB2 -0.06 0.25 -0.05 -0.04 2.09 2.19 2qieG1 GLU 53 HB3 -0.09 -0.02 0.12 -0.04 1.99 1.95 2qieG1 GLU 53 HG2 -0.06 0.00 -0.09 -0.04 2.34 2.16 2qieG1 GLU 53 HG3 -0.05 -0.15 -0.31 -0.04 2.34 1.79 2qieG1 GLU 54 H -0.11 0.23 -0.31 -0.55 8.60 7.87 2qieG1 GLU 54 HA -0.15 0.10 0.75 -0.75 4.29 4.23 2qieG1 GLU 54 HB2 -0.03 0.07 0.03 -0.04 2.09 2.12 2qieG1 GLU 54 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 2qieG1 GLU 54 HG2 -0.05 0.12 -0.44 -0.04 2.34 1.93 2qieG1 GLU 54 HG3 -0.02 -0.05 -0.03 -0.04 2.34 2.19 2qieG1 PHE 55 H -0.10 0.11 0.13 -0.55 8.34 7.93 2qieG1 PHE 55 HA 0.00 0.18 0.78 -0.75 4.62 4.83 2qieG1 PHE 55 HB2 -0.00 -0.03 0.12 -0.04 3.15 3.20 2qieG1 PHE 55 HB3 0.00 0.03 0.08 -0.04 3.06 3.13 2qieG1 PHE 55 HD2 0.00 0.06 0.02 -0.04 7.28 7.33 2qieG1 PHE 55 HE2 0.00 0.01 -0.06 -0.04 7.38 7.30 2qieG1 PHE 55 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.22 2qieG1 VAL 56 H 0.18 0.36 0.33 -0.55 8.24 8.56 2qieG1 VAL 56 HA 0.06 0.14 0.91 -0.75 4.13 4.49 2qieG1 VAL 56 HB 0.02 -0.08 0.06 -0.04 2.12 2.09 2qieG1 VAL 56 HG13 0.02 0.03 -0.24 -0.04 0.97 0.74 2qieG1 VAL 56 HG23 0.03 0.04 -0.11 -0.04 0.95 0.88 2qieG1 GLN 57 H 0.03 0.08 0.17 -0.55 8.47 8.20 2qieG1 GLN 57 HA 0.01 0.19 0.56 -0.75 4.36 4.37 2qieG1 GLN 57 HB2 0.01 -0.13 0.10 -0.04 2.15 2.08 2qieG1 GLN 57 HB3 0.00 -0.03 0.20 -0.04 2.02 2.15 2qieG1 GLN 57 HG2 0.02 0.02 0.10 -0.04 2.40 2.50 2qieG1 GLN 57 HG3 0.02 0.05 0.06 -0.04 2.39 2.47 2qieG1 GLN 57 HE21 0.01 0.05 -0.09 -0.04 6.97 6.91 2qieG1 GLN 57 HE22 0.03 -0.00 -0.11 -0.04 7.69 7.57 2qieG1 LYS 58 H -0.00 0.19 0.20 -0.55 8.42 8.25 2qieG1 LYS 58 HA -0.01 0.15 0.50 -0.75 4.32 4.21 2qieG1 LYS 58 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 2qieG1 LYS 58 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 2qieG1 LYS 58 HG2 -0.01 -0.03 0.12 -0.04 1.46 1.51 2qieG1 LYS 58 HG3 -0.01 0.04 0.09 -0.04 1.46 1.53 2qieG1 LYS 58 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 2qieG1 LYS 58 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 2qieG1 LYS 58 HE2 0.01 -0.07 0.01 -0.04 2.99 2.89 2qieG1 LYS 58 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 2qieG1 SER 59 H -0.02 0.02 -0.16 -0.55 8.46 7.76 2qieG1 SER 59 HA -0.10 0.11 0.57 -0.75 4.49 4.32 2qieG1 SER 59 HB2 -0.01 0.06 0.08 -0.04 3.95 4.04 2qieG1 SER 59 HB3 -0.02 0.02 0.04 -0.04 3.93 3.93 2qieG1 ASP 60 H -0.03 0.07 -0.26 -0.55 8.40 7.63 2qieG1 ASP 60 HA 0.04 0.07 0.45 -0.75 4.63 4.44 2qieG1 ASP 60 HB2 -0.00 0.05 0.07 -0.04 2.71 2.79 2qieG1 ASP 60 HB3 0.02 0.16 -0.02 -0.04 2.70 2.82 2qieG1 PHE 61 H 0.20 0.10 0.17 -0.55 8.34 8.26 2qieG1 PHE 61 HA 0.01 0.19 0.75 -0.75 4.62 4.82 2qieG1 PHE 61 HB2 0.00 -0.06 0.09 -0.04 3.15 3.13 2qieG1 PHE 61 HB3 0.00 0.04 -0.16 -0.04 3.06 2.90 2qieG1 PHE 61 HD2 0.01 0.03 -0.19 -0.04 7.28 7.09 2qieG1 PHE 61 HE2 0.01 0.05 -0.13 -0.04 7.38 7.27 2qieG1 PHE 61 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2qieG1 ILE 62 H 0.12 1.02 0.39 -0.55 8.25 9.23 2qieG1 ILE 62 HA 0.01 0.07 0.79 -0.75 4.18 4.30 2qieG1 ILE 62 HB -0.01 -0.03 0.04 -0.04 1.89 1.86 2qieG1 ILE 62 HG12 -0.09 -0.01 -0.28 -0.04 1.49 1.07 2qieG1 ILE 62 HG13 -0.07 0.02 -0.33 -0.04 1.21 0.79 2qieG1 ILE 62 HG23 -0.12 0.04 -0.12 -0.04 0.93 0.69 2qieG1 ILE 62 HD13 -0.30 -0.00 -0.16 -0.04 0.88 0.37 2qieG1 GLN 63 H 0.01 0.11 0.14 -0.55 8.47 8.18 2qieG1 GLN 63 HA 0.04 0.18 0.80 -0.75 4.36 4.63 2qieG1 GLN 63 HB2 0.01 -0.05 0.05 -0.04 2.15 2.11 2qieG1 GLN 63 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2qieG1 GLN 63 HG2 0.03 0.02 -0.08 -0.04 2.40 2.32 2qieG1 GLN 63 HG3 0.01 0.03 -0.02 -0.04 2.39 2.36 2qieG1 GLN 63 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 2qieG1 GLN 63 HE22 0.00 0.00 0.06 -0.04 7.69 7.71 2qieG1 PRO 64 HA 0.03 0.13 0.44 -0.51 4.44 4.53 2qieG1 PRO 64 HB2 0.01 0.02 -0.00 -0.04 2.28 2.27 2qieG1 PRO 64 HB3 0.02 0.13 0.09 -0.04 2.02 2.22 2qieG1 PRO 64 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 2qieG1 PRO 64 HG3 0.03 0.04 -0.12 -0.04 2.03 1.94 2qieG1 PRO 64 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 2qieG1 PRO 64 HD3 0.03 0.09 0.20 -0.04 3.65 3.92 2qieG1 ASN 65 H 0.00 0.01 -0.26 -0.55 8.53 7.73 2qieG1 ASN 65 HA -0.00 0.30 0.83 -0.75 4.76 5.14 2qieG1 ASN 65 HB2 -0.00 -0.05 0.03 -0.04 2.88 2.81 2qieG1 ASN 65 HB3 -0.00 0.01 0.15 -0.04 2.79 2.90 2qieG1 ASN 65 HD21 0.00 0.05 -0.06 -0.04 7.03 6.97 2qieG1 ASN 65 HD22 0.00 -0.07 -0.02 -0.04 7.74 7.61 2qieG1 ASP 66 H -0.01 0.30 -0.35 -0.55 8.40 7.79 2qieG1 ASP 66 HA -0.02 0.05 0.62 -0.75 4.63 4.53 2qieG1 ASP 66 HB2 -0.04 0.17 0.06 -0.04 2.71 2.87 2qieG1 ASP 66 HB3 -0.05 0.07 0.03 -0.04 2.70 2.71 2qieG1 THR 67 H -0.04 0.05 0.24 -0.55 8.28 7.99 2qieG1 THR 67 HA -0.05 0.31 0.92 -0.75 4.39 4.81 2qieG1 THR 67 HB -0.04 -0.16 0.16 -0.04 4.32 4.24 2qieG1 THR 67 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.06 2qieG1 VAL 68 H -0.09 0.85 0.33 -0.55 8.24 8.77 2qieG1 VAL 68 HA -0.11 0.19 1.10 -0.75 4.13 4.56 2qieG1 VAL 68 HB -0.23 0.11 0.12 -0.04 2.12 2.08 2qieG1 VAL 68 HG13 -0.40 -0.02 -0.21 -0.04 0.97 0.31 2qieG1 VAL 68 HG23 -0.27 -0.02 -0.26 -0.04 0.95 0.36 2qieG1 ALA 69 H -0.03 0.65 0.36 -0.55 8.40 8.82 2qieG1 ALA 69 HA -0.02 0.27 1.06 -0.75 4.34 4.90 2qieG1 ALA 69 HB3 0.16 -0.01 -0.10 -0.04 1.41 1.42 2qieG1 LEU 70 H 0.05 0.65 0.26 -0.55 8.37 8.79 2qieG1 LEU 70 HA 0.21 0.18 0.93 -0.75 4.35 4.92 2qieG1 LEU 70 HB2 0.08 -0.10 0.25 -0.04 1.64 1.83 2qieG1 LEU 70 HB3 -0.22 0.02 -0.00 -0.04 1.64 1.39 2qieG1 LEU 70 HG 0.09 0.13 0.03 -0.04 1.64 1.85 2qieG1 LEU 70 HD13 -0.22 -0.00 -0.06 -0.04 0.93 0.61 2qieG1 LEU 70 HD23 0.22 -0.01 -0.19 -0.04 0.89 0.88 2qieG1 ILE 71 H 0.27 0.64 0.12 -0.55 8.25 8.73 2qieG1 ILE 71 HA 0.16 0.12 0.67 -0.75 4.18 4.37 2qieG1 ILE 71 HB 0.27 -0.07 0.01 -0.04 1.89 2.06 2qieG1 ILE 71 HG12 0.11 0.05 -0.33 -0.04 1.49 1.29 2qieG1 ILE 71 HG13 0.03 -0.05 -0.19 -0.04 1.21 0.96 2qieG1 ILE 71 HG23 0.18 0.02 -0.14 -0.04 0.93 0.95 2qieG1 ILE 71 HD13 -0.07 0.02 -0.25 -0.04 0.88 0.54 2qieG1 PRO 72 HA 0.22 0.18 0.65 -0.51 4.44 4.98 2qieG1 PRO 72 HB2 0.10 0.10 0.06 -0.04 2.28 2.50 2qieG1 PRO 72 HB3 0.14 0.03 0.16 -0.04 2.02 2.31 2qieG1 PRO 72 HG2 0.10 0.02 -0.06 -0.04 2.03 2.05 2qieG1 PRO 72 HG3 0.13 -0.07 -0.05 -0.04 2.03 1.99 2qieG1 PRO 72 HD2 0.15 0.03 0.20 -0.04 3.68 4.02 2qieG1 PRO 72 HD3 0.19 0.23 0.05 -0.04 3.65 4.08 2qieG1 PRO 73 HA 0.04 -0.07 0.49 -0.51 4.44 4.40 2qieG1 PRO 73 HB2 0.04 0.03 0.08 -0.04 2.28 2.39 2qieG1 PRO 73 HB3 0.03 0.03 0.08 -0.04 2.02 2.11 2qieG1 PRO 73 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 2qieG1 PRO 73 HG3 0.04 0.00 0.04 -0.04 2.03 2.07 2qieG1 PRO 73 HD2 0.11 0.12 0.26 -0.04 3.68 4.12 2qieG1 PRO 73 HD3 0.12 0.13 -0.06 -0.04 3.65 3.80 2qieG1 VAL 74 H 0.04 0.03 0.18 -0.55 8.24 7.94 2qieG1 VAL 74 HA 0.04 0.04 0.38 -0.75 4.13 3.84 2qieG1 VAL 74 HB 0.02 -0.00 0.11 -0.04 2.12 2.21 2qieG1 VAL 74 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 2qieG1 VAL 74 HG23 0.08 0.01 0.05 -0.04 0.95 1.05 2qieG1 SER 75 H 0.02 0.06 0.09 -0.55 8.46 8.09 2qieG1 SER 75 HA 0.01 0.10 0.40 -0.75 4.49 4.25 2qieG1 SER 75 HB2 0.01 0.01 0.21 -0.04 3.95 4.14 2qieG1 SER 75 HB3 0.02 0.13 0.03 -0.04 3.93 4.07 2qieG1 GLY 76 H 0.01 0.01 0.04 -0.55 8.43 7.94 2qieG1 GLY 76 HA2 0.00 0.10 0.35 -0.51 4.01 3.95 2qieG1 GLY 76 HA3 0.01 -0.06 0.34 -0.51 4.01 3.79 2qieG1 GLY 77 H 0.00 0.03 0.06 -0.55 8.43 7.97 2qieG1 GLY 77 HA2 0.00 0.03 0.20 -0.51 4.01 3.73 2qieG1 GLY 77 HA3 0.00 0.14 0.35 -0.51 4.01 3.99