============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 3 0.840 5.167 23.586 18.262 -99.200 -91.000 PHE 7 1.000 15.005 19.799 22.187 -99.200 -91.000 HIS 8 0.900 13.364 15.108 23.770 -99.200 -91.000 PHE 33 1.000 29.284 16.915 20.927 -99.200 -91.000 PHE 45 1.000 26.421 24.730 24.560 -99.200 -91.000 TYR 49 0.840 33.420 24.806 22.449 -99.200 -91.000 PHE 55 1.000 33.302 27.285 27.616 -99.200 -91.000 HIS 68 0.900 26.217 39.938 11.550 -99.200 -91.000 TYR 71 0.840 28.789 31.884 15.711 -99.200 -91.000 PHE 84 1.000 32.323 15.901 16.459 -99.200 -91.000 TRP 85 1.040 37.063 19.596 10.640 -99.200 -91.000 TRP6 85 1.020 37.515 21.878 11.097 -99.200 -91.000 HIS 87 0.900 26.784 24.562 9.984 -99.200 -91.000 TRP 104 1.040 23.389 28.089 21.281 -99.200 -91.000 TRP6 104 1.020 25.106 29.060 19.979 -99.200 -91.000 PHE 106 1.000 26.077 21.993 19.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mqoA1 ILE 4 HA -0.02 -0.13 0.22 -0.75 4.18 3.50 3mqoA1 ILE 4 HB -0.03 0.01 0.06 -0.04 1.89 1.88 3mqoA1 ILE 4 HG12 0.00 -0.02 0.00 -0.04 1.49 1.43 3mqoA1 ILE 4 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 3mqoA1 ILE 4 HG23 0.00 0.02 -0.18 -0.04 0.93 0.73 3mqoA1 ILE 4 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 3mqoA1 ASP 5 H -0.03 0.02 0.11 -0.55 8.40 7.95 3mqoA1 ASP 5 HA -0.23 0.27 0.72 -0.75 4.63 4.63 3mqoA1 ASP 5 HB2 -0.03 -0.08 0.21 -0.04 2.71 2.78 3mqoA1 ASP 5 HB3 -0.04 0.13 0.11 -0.04 2.70 2.86 3mqoA1 TYR 6 H -0.05 0.19 0.17 -0.55 8.29 8.05 3mqoA1 TYR 6 HA 0.05 0.16 0.30 -0.75 4.56 4.31 3mqoA1 TYR 6 HB2 0.02 -0.02 0.12 -0.04 3.06 3.13 3mqoA1 TYR 6 HB3 0.03 0.05 0.05 -0.04 2.98 3.07 3mqoA1 TYR 6 HD2 0.02 -0.01 0.04 -0.04 7.15 7.16 3mqoA1 TYR 6 HE2 0.02 0.03 0.01 -0.04 6.85 6.86 3mqoA1 LYS 7 H 0.13 0.06 -0.10 -0.55 8.42 7.95 3mqoA1 LYS 7 HA 0.10 0.13 0.47 -0.75 4.32 4.27 3mqoA1 LYS 7 HB2 0.09 0.04 0.08 -0.04 1.87 2.04 3mqoA1 LYS 7 HB3 0.10 -0.06 0.07 -0.04 1.79 1.87 3mqoA1 LYS 7 HG2 0.23 0.02 -0.22 -0.04 1.46 1.44 3mqoA1 LYS 7 HG3 0.23 0.01 0.01 -0.04 1.46 1.67 3mqoA1 LYS 7 HD2 0.08 0.01 0.00 -0.04 1.69 1.74 3mqoA1 LYS 7 HD3 0.09 0.00 -0.01 -0.04 1.68 1.71 3mqoA1 LYS 7 HE2 0.13 0.00 -0.03 -0.04 2.99 3.05 3mqoA1 LYS 7 HE3 0.20 0.01 -0.01 -0.04 2.99 3.15 3mqoA1 THR 8 H 0.10 0.03 -0.20 -0.55 8.28 7.66 3mqoA1 THR 8 HA 0.16 0.07 0.44 -0.75 4.39 4.31 3mqoA1 THR 8 HB 0.04 0.05 0.07 -0.04 4.32 4.45 3mqoA1 THR 8 HG23 0.05 0.03 -0.06 -0.04 1.22 1.20 3mqoA1 ALA 9 H 0.08 0.56 -0.21 -0.55 8.40 8.28 3mqoA1 ALA 9 HA 0.07 0.04 0.37 -0.75 4.34 4.06 3mqoA1 ALA 9 HB3 0.10 0.05 0.01 -0.04 1.41 1.53 3mqoA1 PHE 10 H 0.23 0.51 -0.17 -0.55 8.34 8.37 3mqoA1 PHE 10 HA 0.00 0.01 0.37 -0.75 4.62 4.25 3mqoA1 PHE 10 HB2 -0.03 0.04 0.13 -0.04 3.15 3.25 3mqoA1 PHE 10 HB3 -0.17 0.11 0.18 -0.04 3.06 3.13 3mqoA1 PHE 10 HD2 -0.51 0.03 -0.12 -0.04 7.28 6.64 3mqoA1 PHE 10 HE2 -0.04 0.05 -0.33 -0.04 7.38 7.01 3mqoA1 PHE 10 HZ 0.03 0.00 -0.44 -0.04 7.32 6.87 3mqoA1 HIS 11 H 0.20 0.42 -0.20 -0.55 8.41 8.28 3mqoA1 HIS 11 HA -0.02 -0.05 0.50 -0.75 4.63 4.31 3mqoA1 HIS 11 HB2 0.11 0.08 0.15 -0.04 3.26 3.56 3mqoA1 HIS 11 HB3 0.07 -0.06 0.09 -0.04 3.20 3.26 3mqoA1 HIS 11 HD2 0.15 0.00 -0.03 -0.04 6.97 7.05 3mqoA1 HIS 11 HE1 0.24 0.09 0.07 -0.04 7.75 8.11 3mqoA1 LEU 12 H 0.10 0.59 -0.06 -0.55 8.37 8.45 3mqoA1 LEU 12 HA 0.05 0.03 0.64 -0.75 4.35 4.32 3mqoA1 LEU 12 HB2 0.06 -0.07 0.07 -0.04 1.64 1.66 3mqoA1 LEU 12 HB3 0.05 0.07 0.05 -0.04 1.64 1.76 3mqoA1 LEU 12 HG 0.03 0.01 0.01 -0.04 1.64 1.64 3mqoA1 LEU 12 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 3mqoA1 LEU 12 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 3mqoA1 ALA 13 H -0.02 0.25 -0.32 -0.55 8.40 7.77 3mqoA1 ALA 13 HA 0.01 0.01 0.26 -0.75 4.34 3.87 3mqoA1 ALA 13 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 3mqoA1 PRO 14 HA 0.02 0.14 0.46 -0.51 4.44 4.55 3mqoA1 PRO 14 HB2 0.02 -0.00 0.09 -0.04 2.28 2.35 3mqoA1 PRO 14 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 3mqoA1 PRO 14 HG2 0.02 0.00 -0.01 -0.04 2.03 2.01 3mqoA1 PRO 14 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 3mqoA1 PRO 14 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 3mqoA1 PRO 14 HD3 0.02 0.16 0.16 -0.04 3.65 3.95 3mqoA1 ILE 15 H 0.02 0.11 -0.41 -0.55 8.25 7.42 3mqoA1 ILE 15 HA 0.07 0.00 0.84 -0.75 4.18 4.33 3mqoA1 ILE 15 HB 0.10 0.00 0.06 -0.04 1.89 2.01 3mqoA1 ILE 15 HG12 0.07 0.15 -0.42 -0.04 1.49 1.26 3mqoA1 ILE 15 HG13 0.06 0.00 -0.11 -0.04 1.21 1.13 3mqoA1 ILE 15 HG23 0.06 -0.03 -0.14 -0.04 0.93 0.77 3mqoA1 ILE 15 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 3mqoA1 GLY 16 H 0.15 0.51 0.24 -0.55 8.43 8.78 3mqoA1 GLY 16 HA2 0.08 -0.15 0.47 -0.51 4.01 3.89 3mqoA1 GLY 16 HA3 0.23 0.08 0.31 -0.51 4.01 4.12 3mqoA1 LEU 17 H -0.04 0.01 0.33 -0.55 8.37 8.13 3mqoA1 LEU 17 HA 0.19 0.37 1.14 -0.75 4.35 5.30 3mqoA1 LEU 17 HB2 -0.67 -0.07 0.14 -0.04 1.64 1.00 3mqoA1 LEU 17 HB3 0.01 0.00 0.02 -0.04 1.64 1.64 3mqoA1 LEU 17 HG -0.08 0.10 -0.20 -0.04 1.64 1.42 3mqoA1 LEU 17 HD13 -0.13 0.03 0.03 -0.04 0.93 0.82 3mqoA1 LEU 17 HD23 0.08 0.03 -0.02 -0.04 0.89 0.94 3mqoA1 VAL 18 H 0.38 0.64 0.37 -0.55 8.24 9.08 3mqoA1 VAL 18 HA 0.35 0.23 1.03 -0.75 4.13 4.99 3mqoA1 VAL 18 HB 0.70 -0.03 0.01 -0.04 2.12 2.76 3mqoA1 VAL 18 HG13 0.23 -0.01 -0.29 -0.04 0.97 0.87 3mqoA1 VAL 18 HG23 0.28 -0.01 -0.23 -0.04 0.95 0.95 3mqoA1 LEU 19 H 0.28 0.47 0.26 -0.55 8.37 8.83 3mqoA1 LEU 19 HA 0.21 0.27 1.01 -0.75 4.35 5.08 3mqoA1 LEU 19 HB2 0.03 -0.11 0.21 -0.04 1.64 1.73 3mqoA1 LEU 19 HB3 0.03 0.06 0.12 -0.04 1.64 1.80 3mqoA1 LEU 19 HG -0.09 -0.04 -0.06 -0.04 1.64 1.41 3mqoA1 LEU 19 HD13 -0.28 -0.00 -0.02 -0.04 0.93 0.59 3mqoA1 LEU 19 HD23 0.08 0.03 -0.07 -0.04 0.89 0.90 3mqoA1 SER 20 H 0.28 0.69 0.35 -0.55 8.46 9.23 3mqoA1 SER 20 HA 0.02 0.21 0.98 -0.75 4.49 4.95 3mqoA1 SER 20 HB2 0.06 -0.04 -0.12 -0.04 3.95 3.81 3mqoA1 SER 20 HB3 0.37 -0.03 -0.23 -0.04 3.93 4.00 3mqoA1 ARG 21 H -0.01 0.63 0.20 -0.55 8.46 8.74 3mqoA1 ARG 21 HA 0.09 0.04 0.04 -0.75 4.34 3.75 3mqoA1 ARG 21 HB2 0.04 0.07 0.02 -0.04 1.90 1.99 3mqoA1 ARG 21 HB3 0.01 0.03 0.05 -0.04 1.80 1.85 3mqoA1 ARG 21 HG2 0.03 0.00 -0.10 -0.04 1.67 1.56 3mqoA1 ARG 21 HG3 0.04 -0.05 0.07 -0.04 1.67 1.68 3mqoA1 ARG 21 HD2 0.01 0.02 -0.08 -0.04 3.22 3.13 3mqoA1 ARG 21 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 3mqoA1 ASP 22 H 0.08 0.09 0.01 -0.55 8.40 8.03 3mqoA1 ASP 22 HA 0.06 0.32 0.43 -0.75 4.63 4.68 3mqoA1 ASP 22 HB2 0.02 0.10 -0.09 -0.04 2.71 2.69 3mqoA1 ASP 22 HB3 0.03 0.02 0.17 -0.04 2.70 2.87 3mqoA1 ARG 23 H 0.10 0.16 -0.29 -0.55 8.46 7.87 3mqoA1 ARG 23 HA 0.27 0.02 0.18 -0.75 4.34 4.05 3mqoA1 ARG 23 HB2 0.25 0.12 0.10 -0.04 1.90 2.33 3mqoA1 ARG 23 HB3 0.45 -0.09 0.14 -0.04 1.80 2.26 3mqoA1 ARG 23 HG2 0.05 0.04 -0.04 -0.04 1.67 1.68 3mqoA1 ARG 23 HG3 0.06 0.02 -0.36 -0.04 1.67 1.35 3mqoA1 ARG 23 HD2 -0.13 0.01 -0.06 -0.04 3.22 3.00 3mqoA1 ARG 23 HD3 -0.03 -0.03 -0.06 -0.04 3.22 3.06 3mqoA1 VAL 24 H -0.07 0.43 -0.45 -0.55 8.24 7.60 3mqoA1 VAL 24 HA -0.26 0.12 0.83 -0.75 4.13 4.07 3mqoA1 VAL 24 HB -0.07 0.06 -0.03 -0.04 2.12 2.04 3mqoA1 VAL 24 HG13 -0.11 0.01 -0.48 -0.04 0.97 0.35 3mqoA1 VAL 24 HG23 -0.05 0.03 -0.16 -0.04 0.95 0.73 3mqoA1 ILE 25 H -0.35 0.78 0.11 -0.55 8.25 8.24 3mqoA1 ILE 25 HA -0.28 0.02 0.49 -0.75 4.18 3.65 3mqoA1 ILE 25 HB -0.20 0.24 0.28 -0.04 1.89 2.16 3mqoA1 ILE 25 HG12 -0.42 -0.06 -0.10 -0.04 1.49 0.87 3mqoA1 ILE 25 HG13 -0.78 -0.03 -0.06 -0.04 1.21 0.29 3mqoA1 ILE 25 HG23 -0.04 -0.04 -0.31 -0.04 0.93 0.50 3mqoA1 ILE 25 HD13 -0.22 -0.00 -0.10 -0.04 0.88 0.52 3mqoA1 GLU 26 H -0.03 0.58 0.49 -0.55 8.60 9.10 3mqoA1 GLU 26 HA -0.03 0.07 0.76 -0.75 4.29 4.33 3mqoA1 GLU 26 HB2 0.01 0.07 0.03 -0.04 2.09 2.16 3mqoA1 GLU 26 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 3mqoA1 GLU 26 HG2 -0.03 0.00 -0.13 -0.04 2.34 2.14 3mqoA1 GLU 26 HG3 -0.01 -0.00 -0.10 -0.04 2.34 2.19 3mqoA1 ASP 27 H 0.05 0.43 0.34 -0.55 8.40 8.68 3mqoA1 ASP 27 HA 0.08 0.12 0.50 -0.75 4.63 4.58 3mqoA1 ASP 27 HB2 -0.02 0.04 -0.11 -0.04 2.71 2.58 3mqoA1 ASP 27 HB3 -0.05 -0.08 0.04 -0.04 2.70 2.56 3mqoA1 CYS 28 H 0.24 0.30 0.20 -0.55 8.50 8.70 3mqoA1 CYS 28 HA 0.34 0.24 0.61 -0.75 4.58 5.01 3mqoA1 CYS 28 HB2 0.09 0.03 0.24 -0.04 2.97 3.29 3mqoA1 CYS 28 HB3 0.10 0.04 -0.10 -0.04 2.97 2.97 3mqoA1 ASN 29 H -0.07 0.25 0.32 -0.55 8.53 8.49 3mqoA1 ASN 29 HA 0.21 0.23 0.97 -0.75 4.76 5.42 3mqoA1 ASN 29 HB2 -0.06 0.07 0.34 -0.04 2.88 3.19 3mqoA1 ASN 29 HB3 -0.66 0.14 0.06 -0.04 2.79 2.29 3mqoA1 ASN 29 HD21 -0.14 0.41 0.23 -0.04 7.03 7.49 3mqoA1 ASN 29 HD22 -0.31 0.42 0.23 -0.04 7.74 8.04 3mqoA1 ASP 30 H 0.10 0.35 0.26 -0.55 8.40 8.57 3mqoA1 ASP 30 HA 0.05 0.01 0.46 -0.75 4.63 4.39 3mqoA1 ASP 30 HB2 0.04 0.16 0.20 -0.04 2.71 3.07 3mqoA1 ASP 30 HB3 0.03 0.04 0.05 -0.04 2.70 2.78 3mqoA1 GLU 31 H 0.01 0.22 -0.13 -0.55 8.60 8.15 3mqoA1 GLU 31 HA 0.02 0.10 0.40 -0.75 4.29 4.05 3mqoA1 GLU 31 HB2 0.01 0.21 -0.03 -0.04 2.09 2.24 3mqoA1 GLU 31 HB3 0.01 0.02 -0.29 -0.04 1.99 1.69 3mqoA1 GLU 31 HG2 0.04 -0.05 -0.66 -0.04 2.34 1.62 3mqoA1 GLU 31 HG3 0.05 -0.10 -0.29 -0.04 2.34 1.96 3mqoA1 LEU 32 H 0.04 0.10 -0.27 -0.55 8.37 7.70 3mqoA1 LEU 32 HA 0.15 0.07 0.50 -0.75 4.35 4.31 3mqoA1 LEU 32 HB2 0.09 -0.11 0.13 -0.04 1.64 1.71 3mqoA1 LEU 32 HB3 0.06 0.12 0.12 -0.04 1.64 1.89 3mqoA1 LEU 32 HG 0.12 0.02 -0.35 -0.04 1.64 1.39 3mqoA1 LEU 32 HD13 -0.10 0.01 -0.11 -0.04 0.93 0.68 3mqoA1 LEU 32 HD23 -0.10 0.02 -0.14 -0.04 0.89 0.63 3mqoA1 ALA 33 H 0.06 0.33 -0.12 -0.55 8.40 8.12 3mqoA1 ALA 33 HA 0.07 0.02 0.15 -0.75 4.34 3.84 3mqoA1 ALA 33 HB3 0.04 0.08 -0.09 -0.04 1.41 1.39 3mqoA1 ALA 34 H 0.03 0.59 -0.24 -0.55 8.40 8.24 3mqoA1 ALA 34 HA -0.01 0.02 0.42 -0.75 4.34 4.02 3mqoA1 ALA 34 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3mqoA1 ILE 35 H -0.01 0.54 -0.09 -0.55 8.25 8.14 3mqoA1 ILE 35 HA -0.25 -0.02 0.38 -0.75 4.18 3.54 3mqoA1 ILE 35 HB -0.06 0.12 0.15 -0.04 1.89 2.05 3mqoA1 ILE 35 HG12 -0.08 -0.10 0.08 -0.04 1.49 1.35 3mqoA1 ILE 35 HG13 -0.01 0.25 0.14 -0.04 1.21 1.54 3mqoA1 ILE 35 HG23 -0.58 -0.02 -0.18 -0.04 0.93 0.11 3mqoA1 ILE 35 HD13 0.13 -0.06 -0.07 -0.04 0.88 0.83 3mqoA1 PHE 36 H 0.10 0.44 -0.30 -0.55 8.34 8.03 3mqoA1 PHE 36 HA -0.07 0.14 0.63 -0.75 4.62 4.57 3mqoA1 PHE 36 HB2 -0.04 0.00 -0.02 -0.04 3.15 3.05 3mqoA1 PHE 36 HB3 -0.02 -0.04 0.10 -0.04 3.06 3.06 3mqoA1 PHE 36 HD2 0.01 0.19 -0.06 -0.04 7.28 7.38 3mqoA1 PHE 36 HE2 -0.07 0.12 -0.13 -0.04 7.38 7.26 3mqoA1 PHE 36 HZ 0.04 -0.04 -0.17 -0.04 7.32 7.11 3mqoA1 ARG 37 H -0.04 0.36 -0.49 -0.55 8.46 7.75 3mqoA1 ARG 37 HA -0.02 0.02 0.34 -0.75 4.34 3.93 3mqoA1 ARG 37 HB2 -0.01 0.11 0.14 -0.04 1.90 2.10 3mqoA1 ARG 37 HB3 -0.03 -0.09 0.18 -0.04 1.80 1.82 3mqoA1 ARG 37 HG2 -0.14 0.07 -0.22 -0.04 1.67 1.34 3mqoA1 ARG 37 HG3 -0.08 -0.04 -0.02 -0.04 1.67 1.49 3mqoA1 ARG 37 HD2 -0.06 -0.10 0.04 -0.04 3.22 3.06 3mqoA1 ARG 37 HD3 -0.10 0.26 0.09 -0.04 3.22 3.44 3mqoA1 CYS 38 H 0.03 0.62 0.00 -0.55 8.50 8.61 3mqoA1 CYS 38 HA 0.01 0.11 0.64 -0.75 4.58 4.58 3mqoA1 CYS 38 HB2 0.01 -0.19 0.14 -0.04 2.97 2.89 3mqoA1 CYS 38 HB3 0.03 0.15 -0.19 -0.04 2.97 2.92 3mqoA1 ALA 39 H 0.01 0.14 0.13 -0.55 8.40 8.14 3mqoA1 ALA 39 HA 0.01 0.22 0.85 -0.75 4.34 4.67 3mqoA1 ALA 39 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3mqoA1 ARG 40 H 0.02 0.20 0.13 -0.55 8.46 8.26 3mqoA1 ARG 40 HA 0.03 0.11 0.36 -0.75 4.34 4.09 3mqoA1 ARG 40 HB2 0.05 0.01 0.08 -0.04 1.90 1.99 3mqoA1 ARG 40 HB3 0.03 -0.00 0.05 -0.04 1.80 1.84 3mqoA1 ARG 40 HG2 0.07 -0.02 -0.11 -0.04 1.67 1.58 3mqoA1 ARG 40 HG3 0.09 0.02 -0.12 -0.04 1.67 1.62 3mqoA1 ARG 40 HD2 0.24 0.28 0.07 -0.04 3.22 3.77 3mqoA1 ARG 40 HD3 0.08 -0.06 0.01 -0.04 3.22 3.21 3mqoA1 ALA 41 H 0.01 0.06 -0.19 -0.55 8.40 7.73 3mqoA1 ALA 41 HA 0.00 0.10 0.36 -0.75 4.34 4.05 3mqoA1 ALA 41 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 3mqoA1 ASP 42 H -0.00 0.20 -0.46 -0.55 8.40 7.59 3mqoA1 ASP 42 HA -0.02 0.09 0.47 -0.75 4.63 4.42 3mqoA1 ASP 42 HB2 -0.01 0.15 0.07 -0.04 2.71 2.88 3mqoA1 ASP 42 HB3 -0.02 0.04 0.04 -0.04 2.70 2.72 3mqoA1 LEU 43 H -0.02 0.37 -0.37 -0.55 8.37 7.80 3mqoA1 LEU 43 HA -0.08 0.16 0.53 -0.75 4.35 4.20 3mqoA1 LEU 43 HB2 -0.03 0.03 -0.01 -0.04 1.64 1.60 3mqoA1 LEU 43 HB3 -0.09 -0.05 -0.07 -0.04 1.64 1.38 3mqoA1 LEU 43 HG -0.04 -0.02 -0.26 -0.04 1.64 1.27 3mqoA1 LEU 43 HD13 -0.02 -0.02 -0.25 -0.04 0.93 0.60 3mqoA1 LEU 43 HD23 -0.17 0.03 -0.18 -0.04 0.89 0.53 3mqoA1 ILE 44 H -0.02 0.20 -0.08 -0.55 8.25 7.81 3mqoA1 ILE 44 HA -0.03 0.06 0.40 -0.75 4.18 3.85 3mqoA1 ILE 44 HB -0.01 0.02 0.11 -0.04 1.89 1.97 3mqoA1 ILE 44 HG12 0.02 0.18 -0.08 -0.04 1.49 1.58 3mqoA1 ILE 44 HG13 0.03 -0.06 -0.05 -0.04 1.21 1.10 3mqoA1 ILE 44 HG23 -0.00 0.03 -0.09 -0.04 0.93 0.83 3mqoA1 ILE 44 HD13 0.05 0.03 -0.18 -0.04 0.88 0.74 3mqoA1 GLY 45 H -0.06 0.80 0.37 -0.55 8.43 8.99 3mqoA1 GLY 45 HA2 -0.06 -0.04 0.29 -0.51 4.01 3.69 3mqoA1 GLY 45 HA3 -0.05 0.04 0.54 -0.51 4.01 4.03 3mqoA1 ARG 46 H -0.11 0.47 -0.17 -0.55 8.46 8.09 3mqoA1 ARG 46 HA -0.10 0.10 0.81 -0.75 4.34 4.40 3mqoA1 ARG 46 HB2 -0.09 0.13 -0.14 -0.04 1.90 1.76 3mqoA1 ARG 46 HB3 -0.14 0.04 0.06 -0.04 1.80 1.72 3mqoA1 ARG 46 HG2 -0.12 -0.01 -0.07 -0.04 1.67 1.43 3mqoA1 ARG 46 HG3 -0.13 0.04 -0.06 -0.04 1.67 1.48 3mqoA1 ARG 46 HD2 -0.08 -0.08 0.02 -0.04 3.22 3.03 3mqoA1 ARG 46 HD3 -0.08 -0.04 0.03 -0.04 3.22 3.09 3mqoA1 SER 47 H -0.13 0.13 0.17 -0.55 8.46 8.09 3mqoA1 SER 47 HA -0.16 0.20 0.63 -0.75 4.49 4.40 3mqoA1 SER 47 HB2 -0.13 0.09 0.15 -0.04 3.95 4.02 3mqoA1 SER 47 HB3 -0.19 -0.04 0.17 -0.04 3.93 3.83 3mqoA1 PHE 48 H -0.11 0.77 0.34 -0.55 8.34 8.79 3mqoA1 PHE 48 HA -0.12 0.09 0.43 -0.75 4.62 4.26 3mqoA1 PHE 48 HB2 0.22 0.05 0.10 -0.04 3.15 3.48 3mqoA1 PHE 48 HB3 0.33 -0.00 -0.08 -0.04 3.06 3.26 3mqoA1 PHE 48 HD2 -0.13 -0.00 -0.05 -0.04 7.28 7.06 3mqoA1 PHE 48 HE2 -0.23 -0.01 -0.18 -0.04 7.38 6.92 3mqoA1 PHE 48 HZ 0.04 -0.02 -0.20 -0.04 7.32 7.09 3mqoA1 GLU 49 H -0.41 0.07 -0.41 -0.55 8.60 7.30 3mqoA1 GLU 49 HA -0.50 0.00 0.27 -0.75 4.29 3.31 3mqoA1 GLU 49 HB2 -1.96 0.01 0.07 -0.04 2.09 0.16 3mqoA1 GLU 49 HB3 -0.54 0.03 0.00 -0.04 1.99 1.44 3mqoA1 GLU 49 HG2 -0.43 -0.08 0.04 -0.04 2.34 1.84 3mqoA1 GLU 49 HG3 -0.44 -0.01 -0.01 -0.04 2.34 1.85 3mqoA1 VAL 50 H -0.14 0.35 -0.42 -0.55 8.24 7.48 3mqoA1 VAL 50 HA -0.06 0.02 0.25 -0.75 4.13 3.59 3mqoA1 VAL 50 HB -0.06 0.00 0.04 -0.04 2.12 2.06 3mqoA1 VAL 50 HG13 -0.11 -0.02 0.01 -0.04 0.97 0.80 3mqoA1 VAL 50 HG23 -0.12 0.09 -0.13 -0.04 0.95 0.75 3mqoA1 LEU 51 H -0.06 0.29 -0.34 -0.55 8.37 7.72 3mqoA1 LEU 51 HA -0.08 0.28 0.67 -0.75 4.35 4.46 3mqoA1 LEU 51 HB2 -0.32 0.00 -0.06 -0.04 1.64 1.22 3mqoA1 LEU 51 HB3 -0.72 0.00 0.01 -0.04 1.64 0.90 3mqoA1 LEU 51 HG -0.28 -0.04 -0.06 -0.04 1.64 1.22 3mqoA1 LEU 51 HD13 -0.79 -0.04 -0.10 -0.04 0.93 -0.04 3mqoA1 LEU 51 HD23 -0.70 0.01 -0.16 -0.04 0.89 -0.01 3mqoA1 TYR 52 H 0.18 0.24 -0.30 -0.55 8.29 7.87 3mqoA1 TYR 52 HA 0.03 0.20 0.73 -0.75 4.56 4.77 3mqoA1 TYR 52 HB2 0.06 0.13 0.10 -0.04 3.06 3.31 3mqoA1 TYR 52 HB3 0.05 -0.20 0.10 -0.04 2.98 2.89 3mqoA1 TYR 52 HD2 0.08 0.08 -0.13 -0.04 7.15 7.13 3mqoA1 TYR 52 HE2 0.06 -0.05 -0.16 -0.04 6.85 6.65 3mqoA1 PRO 53 HA 0.04 0.20 0.40 -0.51 4.44 4.57 3mqoA1 PRO 53 HB2 0.02 -0.12 -0.03 -0.04 2.28 2.11 3mqoA1 PRO 53 HB3 -0.02 0.01 0.04 -0.04 2.02 2.02 3mqoA1 PRO 53 HG2 -0.06 -0.06 0.05 -0.04 2.03 1.93 3mqoA1 PRO 53 HG3 -0.08 0.08 -0.27 -0.04 2.03 1.73 3mqoA1 PRO 53 HD2 0.17 -0.10 0.22 -0.04 3.68 3.93 3mqoA1 PRO 53 HD3 0.03 0.34 0.44 -0.04 3.65 4.42 3mqoA1 SER 54 H 0.12 0.19 -0.16 -0.55 8.46 8.07 3mqoA1 SER 54 HA 0.03 0.24 0.49 -0.75 4.49 4.50 3mqoA1 SER 54 HB2 0.02 -0.08 0.15 -0.04 3.95 4.00 3mqoA1 SER 54 HB3 0.02 0.26 -0.13 -0.04 3.93 4.04 3mqoA1 SER 55 H 0.02 0.23 0.14 -0.55 8.46 8.30 3mqoA1 SER 55 HA 0.05 0.00 0.54 -0.75 4.49 4.33 3mqoA1 SER 55 HB2 -0.00 0.00 0.11 -0.04 3.95 4.01 3mqoA1 SER 55 HB3 0.02 0.00 0.12 -0.04 3.93 4.03 3mqoA1 ASP 56 H 0.02 0.15 -0.07 -0.55 8.40 7.96 3mqoA1 ASP 56 HA 0.00 0.12 0.48 -0.75 4.63 4.49 3mqoA1 ASP 56 HB2 0.01 -0.01 0.04 -0.04 2.71 2.72 3mqoA1 ASP 56 HB3 -0.00 0.07 -0.02 -0.04 2.70 2.71 3mqoA1 GLU 57 H 0.02 0.07 -0.38 -0.55 8.60 7.77 3mqoA1 GLU 57 HA -0.02 0.07 0.50 -0.75 4.29 4.09 3mqoA1 GLU 57 HB2 0.10 -0.02 0.15 -0.04 2.09 2.27 3mqoA1 GLU 57 HB3 0.15 0.11 0.03 -0.04 1.99 2.25 3mqoA1 GLU 57 HG2 0.02 -0.09 -0.03 -0.04 2.34 2.21 3mqoA1 GLU 57 HG3 0.04 0.08 0.03 -0.04 2.34 2.44 3mqoA1 PHE 58 H -0.01 0.36 -0.11 -0.55 8.34 8.03 3mqoA1 PHE 58 HA -1.53 0.08 0.39 -0.75 4.62 2.81 3mqoA1 PHE 58 HB2 -0.34 0.11 0.14 -0.04 3.15 3.03 3mqoA1 PHE 58 HB3 -0.20 0.03 0.24 -0.04 3.06 3.08 3mqoA1 PHE 58 HD2 -0.22 0.05 -0.09 -0.04 7.28 6.98 3mqoA1 PHE 58 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 3mqoA1 PHE 58 HZ -0.02 0.07 -0.01 -0.04 7.32 7.32 3mqoA1 GLU 59 H -0.08 0.43 -0.23 -0.55 8.60 8.17 3mqoA1 GLU 59 HA -0.42 0.05 0.46 -0.75 4.29 3.63 3mqoA1 GLU 59 HB2 -0.07 0.07 0.17 -0.04 2.09 2.23 3mqoA1 GLU 59 HB3 -0.10 -0.02 -0.01 -0.04 1.99 1.83 3mqoA1 GLU 59 HG2 0.08 0.16 0.07 -0.04 2.34 2.60 3mqoA1 GLU 59 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 3mqoA1 ARG 60 H -0.12 0.62 -0.01 -0.55 8.46 8.39 3mqoA1 ARG 60 HA -0.08 0.02 0.38 -0.75 4.34 3.90 3mqoA1 ARG 60 HB2 -0.04 0.06 0.14 -0.04 1.90 2.01 3mqoA1 ARG 60 HB3 -0.05 0.03 0.16 -0.04 1.80 1.90 3mqoA1 ARG 60 HG2 -0.01 0.00 -0.14 -0.04 1.67 1.48 3mqoA1 ARG 60 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 3mqoA1 ARG 60 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 3mqoA1 ARG 60 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3mqoA1 ILE 61 H -0.19 0.67 -0.11 -0.55 8.25 8.08 3mqoA1 ILE 61 HA -0.03 0.03 0.49 -0.75 4.18 3.91 3mqoA1 ILE 61 HB -0.12 0.14 0.07 -0.04 1.89 1.94 3mqoA1 ILE 61 HG12 0.09 -0.02 0.00 -0.04 1.49 1.52 3mqoA1 ILE 61 HG13 0.02 -0.07 0.01 -0.04 1.21 1.13 3mqoA1 ILE 61 HG23 0.09 -0.00 -0.12 -0.04 0.93 0.86 3mqoA1 ILE 61 HD13 0.21 -0.01 -0.02 -0.04 0.88 1.02 3mqoA1 GLY 62 H -0.37 0.41 -0.30 -0.55 8.43 7.62 3mqoA1 GLY 62 HA2 -0.27 0.01 0.46 -0.51 4.01 3.70 3mqoA1 GLY 62 HA3 -0.36 0.09 0.30 -0.51 4.01 3.53 3mqoA1 GLU 63 H -0.16 0.45 -0.22 -0.55 8.60 8.12 3mqoA1 GLU 63 HA -0.08 0.02 0.48 -0.75 4.29 3.96 3mqoA1 GLU 63 HB2 -0.07 0.13 0.13 -0.04 2.09 2.24 3mqoA1 GLU 63 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.91 3mqoA1 GLU 63 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.20 3mqoA1 GLU 63 HG3 -0.12 0.13 0.05 -0.04 2.34 2.36 3mqoA1 ARG 64 H -0.06 0.27 -0.27 -0.55 8.46 7.84 3mqoA1 ARG 64 HA 0.03 0.05 0.63 -0.75 4.34 4.29 3mqoA1 ILE 65 H -0.14 0.47 -0.16 -0.55 8.25 7.87 3mqoA1 ILE 65 HA -0.54 -0.01 0.35 -0.75 4.18 3.22 3mqoA1 ILE 65 HB -0.22 0.09 0.14 -0.04 1.89 1.87 3mqoA1 ILE 65 HG12 -1.24 -0.07 -0.09 -0.04 1.49 0.05 3mqoA1 ILE 65 HG13 -0.39 0.10 -0.00 -0.04 1.21 0.88 3mqoA1 ILE 65 HG23 -0.11 -0.02 -0.27 -0.04 0.93 0.50 3mqoA1 ILE 65 HD13 -0.30 -0.03 -0.17 -0.04 0.88 0.34 3mqoA1 SER 66 H -0.08 0.41 -0.13 -0.55 8.46 8.12 3mqoA1 SER 66 HA -0.01 -0.02 0.20 -0.75 4.49 3.91 3mqoA1 SER 66 HB2 -0.04 0.08 0.12 -0.04 3.95 4.07 3mqoA1 SER 66 HB3 -0.02 -0.04 0.00 -0.04 3.93 3.83 3mqoA1 PRO 67 HA -0.01 0.02 0.36 -0.51 4.44 4.31 3mqoA1 PRO 67 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 3mqoA1 PRO 67 HB3 -0.00 -0.05 0.08 -0.04 2.02 2.01 3mqoA1 PRO 67 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 3mqoA1 PRO 67 HG3 -0.00 -0.05 0.08 -0.04 2.03 2.02 3mqoA1 PRO 67 HD2 0.01 0.21 -0.41 -0.04 3.68 3.45 3mqoA1 PRO 67 HD3 -0.02 0.06 0.07 -0.04 3.65 3.73 3mqoA1 VAL 68 H 0.09 0.32 -0.29 -0.55 8.24 7.80 3mqoA1 VAL 68 HA 0.12 -0.03 0.36 -0.75 4.13 3.83 3mqoA1 VAL 68 HB 0.42 0.18 0.19 -0.04 2.12 2.87 3mqoA1 VAL 68 HG13 0.28 -0.00 0.18 -0.04 0.97 1.39 3mqoA1 VAL 68 HG23 0.20 -0.01 0.07 -0.04 0.95 1.17 3mqoA1 ILE 70 HA -0.00 0.02 0.28 -0.75 4.18 3.73 3mqoA1 ILE 70 HB -0.02 0.05 0.11 -0.04 1.89 1.99 3mqoA1 ILE 70 HG12 0.00 -0.02 0.14 -0.04 1.49 1.57 3mqoA1 ILE 70 HG13 0.01 0.13 0.18 -0.04 1.21 1.49 3mqoA1 ILE 70 HG23 -0.02 -0.05 -0.16 -0.04 0.93 0.66 3mqoA1 ILE 70 HD13 -0.01 -0.06 -0.09 -0.04 0.88 0.68 3mqoA1 ALA 71 H -0.09 0.66 -0.52 -0.55 8.40 7.90 3mqoA1 ALA 71 HA -0.14 -0.05 0.37 -0.75 4.34 3.77 3mqoA1 ALA 71 HB3 -0.42 -0.02 0.12 -0.04 1.41 1.06 3mqoA1 HIS 72 H -0.05 0.46 0.31 -0.55 8.41 8.59 3mqoA1 HIS 72 HA 0.00 0.17 0.97 -0.75 4.63 5.02 3mqoA1 HIS 72 HB2 0.02 0.22 0.19 -0.04 3.26 3.65 3mqoA1 HIS 72 HB3 -0.00 -0.10 0.13 -0.04 3.20 3.19 3mqoA1 HIS 72 HD2 0.00 0.02 -0.02 -0.04 6.97 6.92 3mqoA1 HIS 72 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 3mqoA1 GLY 73 H 0.05 0.21 -0.01 -0.55 8.43 8.12 3mqoA1 GLY 73 HA2 0.02 -0.04 0.30 -0.51 4.01 3.78 3mqoA1 GLY 73 HA3 0.02 0.08 0.54 -0.51 4.01 4.14 3mqoA1 SER 74 H 0.08 0.24 -0.29 -0.55 8.46 7.95 3mqoA1 SER 74 HA -0.06 0.17 0.71 -0.75 4.49 4.55 3mqoA1 SER 74 HB2 -0.07 -0.02 0.14 -0.04 3.95 3.96 3mqoA1 SER 74 HB3 -0.04 0.05 -0.11 -0.04 3.93 3.79 3mqoA1 TYR 75 H -0.08 0.47 0.36 -0.55 8.29 8.49 3mqoA1 TYR 75 HA -0.01 0.14 0.85 -0.75 4.56 4.79 3mqoA1 TYR 75 HB2 0.01 0.10 -0.25 -0.04 3.06 2.88 3mqoA1 TYR 75 HB3 -0.15 -0.07 -0.02 -0.04 2.98 2.69 3mqoA1 TYR 75 HD2 0.12 -0.02 -0.15 -0.04 7.15 7.06 3mqoA1 TYR 75 HE2 0.09 0.02 -0.16 -0.04 6.85 6.76 3mqoA1 ALA 76 H -0.87 0.32 0.22 -0.55 8.40 7.52 3mqoA1 ALA 76 HA -0.24 0.29 0.75 -0.75 4.34 4.38 3mqoA1 ALA 76 HB3 -0.13 0.00 0.07 -0.04 1.41 1.31 3mqoA1 ASP 77 H -0.17 0.65 0.40 -0.55 8.40 8.73 3mqoA1 ASP 77 HA -0.04 0.09 0.44 -0.75 4.63 4.36 3mqoA1 ASP 77 HB2 0.08 -0.01 0.21 -0.04 2.71 2.96 3mqoA1 ASP 77 HB3 -0.11 0.09 -0.10 -0.04 2.70 2.53 3mqoA1 ASP 78 H 0.12 0.24 0.24 -0.55 8.40 8.46 3mqoA1 ASP 78 HA 0.22 0.28 0.91 -0.75 4.63 5.28 3mqoA1 ASP 78 HB2 0.10 -0.02 0.11 -0.04 2.71 2.85 3mqoA1 ASP 78 HB3 0.22 -0.02 0.02 -0.04 2.70 2.87 3mqoA1 ARG 79 H 0.23 0.66 0.36 -0.55 8.46 9.15 3mqoA1 ARG 79 HA 0.32 0.06 0.51 -0.75 4.34 4.48 3mqoA1 ARG 79 HB2 0.08 -0.04 0.16 -0.04 1.90 2.06 3mqoA1 ARG 79 HB3 0.15 0.01 -0.19 -0.04 1.80 1.73 3mqoA1 ARG 79 HG2 -0.09 0.12 -0.37 -0.04 1.67 1.29 3mqoA1 ARG 79 HG3 0.08 -0.01 -0.10 -0.04 1.67 1.60 3mqoA1 ARG 79 HD2 0.06 0.04 0.02 -0.04 3.22 3.31 3mqoA1 ARG 79 HD3 -0.02 0.03 -0.15 -0.04 3.22 3.04 3mqoA1 ILE 80 H -0.44 0.11 0.09 -0.55 8.25 7.47 3mqoA1 ILE 80 HA -0.75 0.30 0.60 -0.75 4.18 3.57 3mqoA1 ILE 80 HB -0.42 -0.02 0.11 -0.04 1.89 1.53 3mqoA1 ILE 80 HG12 -2.13 -0.00 -0.12 -0.04 1.49 -0.80 3mqoA1 ILE 80 HG13 -1.73 -0.08 0.01 -0.04 1.21 -0.62 3mqoA1 ILE 80 HG23 -0.42 0.02 -0.01 -0.04 0.93 0.48 3mqoA1 ILE 80 HD13 -0.44 0.01 -0.02 -0.04 0.88 0.39 3mqoA1 LYS 82 HA 0.17 -0.05 0.20 -0.75 4.32 3.89 3mqoA1 LYS 82 HB2 0.05 -0.20 -0.28 -0.04 1.87 1.40 3mqoA1 LYS 82 HB3 0.10 0.12 -0.27 -0.04 1.79 1.70 3mqoA1 LYS 82 HG2 0.09 0.17 -0.31 -0.04 1.46 1.37 3mqoA1 LYS 82 HG3 0.07 0.04 -0.29 -0.04 1.46 1.24 3mqoA1 LYS 82 HD2 0.03 -0.09 -0.02 -0.04 1.69 1.57 3mqoA1 LYS 82 HD3 0.04 -0.05 -0.00 -0.04 1.68 1.63 3mqoA1 LYS 82 HE2 0.03 -0.12 -0.04 -0.04 2.99 2.81 3mqoA1 LYS 82 HE3 0.05 0.26 -0.09 -0.04 2.99 3.16 3mqoA1 ARG 83 H 0.22 0.57 0.13 -0.55 8.46 8.83 3mqoA1 ARG 83 HA 0.27 0.06 0.63 -0.75 4.34 4.53 3mqoA1 ARG 83 HB2 0.00 -0.19 -0.01 -0.04 1.90 1.66 3mqoA1 ARG 83 HB3 -0.05 0.06 -0.00 -0.04 1.80 1.77 3mqoA1 ARG 83 HG2 -0.53 0.06 0.03 -0.04 1.67 1.19 3mqoA1 ARG 83 HG3 -0.07 0.10 0.01 -0.04 1.67 1.67 3mqoA1 ARG 83 HD2 -0.16 -0.08 -0.01 -0.04 3.22 2.93 3mqoA1 ARG 83 HD3 -0.35 0.16 0.04 -0.04 3.22 3.03 3mqoA1 ALA 84 H 0.12 0.63 0.23 -0.55 8.40 8.84 3mqoA1 ALA 84 HA 0.05 -0.00 0.61 -0.75 4.34 4.24 3mqoA1 ALA 84 HB3 0.03 0.02 0.11 -0.04 1.41 1.54 3mqoA1 GLY 85 H 0.02 0.13 0.14 -0.55 8.43 8.18 3mqoA1 GLY 85 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 3mqoA1 GLY 85 HA3 0.01 0.16 0.73 -0.51 4.01 4.40 3mqoA1 GLY 86 H 0.04 0.64 -0.40 -0.55 8.43 8.16 3mqoA1 GLY 86 HA2 0.04 0.07 0.22 -0.51 4.01 3.83 3mqoA1 GLY 86 HA3 0.02 0.10 0.62 -0.51 4.01 4.24 3mqoA1 GLU 87 H 0.03 0.12 -0.22 -0.55 8.60 7.98 3mqoA1 GLU 87 HA 0.03 -0.01 0.35 -0.75 4.29 3.91 3mqoA1 GLU 87 HB2 0.00 -0.00 0.04 -0.04 2.09 2.09 3mqoA1 GLU 87 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 3mqoA1 GLU 87 HG2 0.05 0.11 -0.26 -0.04 2.34 2.20 3mqoA1 GLU 87 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 3mqoA1 LEU 88 H 0.04 0.08 0.25 -0.55 8.37 8.19 3mqoA1 LEU 88 HA 0.06 0.20 0.75 -0.75 4.35 4.60 3mqoA1 LEU 88 HB2 -0.03 -0.06 0.13 -0.04 1.64 1.64 3mqoA1 LEU 88 HB3 -0.13 -0.05 0.05 -0.04 1.64 1.47 3mqoA1 LEU 88 HG 0.00 0.14 0.09 -0.04 1.64 1.83 3mqoA1 LEU 88 HD13 -0.04 -0.03 0.03 -0.04 0.93 0.85 3mqoA1 LEU 88 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 3mqoA1 PHE 89 H -0.20 0.34 0.27 -0.55 8.34 8.19 3mqoA1 PHE 89 HA -0.07 0.07 0.67 -0.75 4.62 4.54 3mqoA1 PHE 89 HB2 -0.00 -0.11 0.10 -0.04 3.15 3.10 3mqoA1 PHE 89 HB3 -0.05 0.10 -0.27 -0.04 3.06 2.80 3mqoA1 PHE 89 HD2 -0.06 -0.01 -0.10 -0.04 7.28 7.08 3mqoA1 PHE 89 HE2 -0.19 0.02 -0.20 -0.04 7.38 6.97 3mqoA1 PHE 89 HZ -1.01 -0.01 -0.21 -0.04 7.32 6.05 3mqoA1 TRP 90 H 0.30 0.10 0.16 -0.55 7.97 7.98 3mqoA1 TRP 90 HA -0.12 0.20 0.65 -0.75 4.62 4.60 3mqoA1 TRP 90 HB2 0.04 -0.05 0.08 -0.04 3.23 3.26 3mqoA1 TRP 90 HB3 0.01 0.03 -0.07 -0.04 3.23 3.16 3mqoA1 TRP 90 HD1 0.03 0.01 -0.00 -0.04 7.22 7.21 3mqoA1 TRP 90 HE1 0.01 0.02 -0.05 -0.04 10.20 10.15 3mqoA1 TRP 90 HE3 -0.01 0.01 -0.26 -0.04 7.59 7.30 3mqoA1 TRP 90 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.38 3mqoA1 TRP 90 HZ3 0.01 0.10 -0.19 -0.04 7.13 7.01 3mqoA1 TRP 90 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 3mqoA1 CYS 91 H 0.15 0.55 0.37 -0.55 8.50 9.03 3mqoA1 CYS 91 HA 0.21 0.14 1.04 -0.75 4.58 5.21 3mqoA1 CYS 91 HB2 -0.49 0.04 -0.19 -0.04 2.97 2.28 3mqoA1 CYS 91 HB3 -0.08 0.05 0.08 -0.04 2.97 2.99 3mqoA1 HIS 92 H 0.25 0.51 0.34 -0.55 8.41 8.96 3mqoA1 HIS 92 HA 0.07 0.19 1.03 -0.75 4.63 5.17 3mqoA1 HIS 92 HB2 0.05 -0.04 0.10 -0.04 3.26 3.34 3mqoA1 HIS 92 HB3 0.06 -0.07 0.14 -0.04 3.20 3.29 3mqoA1 HIS 92 HD2 0.01 -0.06 -0.15 -0.04 6.97 6.73 3mqoA1 HIS 92 HE1 -0.05 -0.03 -0.08 -0.04 7.75 7.55 3mqoA1 VAL 93 H -0.25 0.60 0.35 -0.55 8.24 8.39 3mqoA1 VAL 93 HA -0.30 0.40 1.05 -0.75 4.13 4.52 3mqoA1 VAL 93 HB -0.00 -0.07 0.00 -0.04 2.12 2.00 3mqoA1 VAL 93 HG13 -0.20 0.02 -0.14 -0.04 0.97 0.61 3mqoA1 VAL 93 HG23 -0.14 -0.00 -0.26 -0.04 0.95 0.50 3mqoA1 THR 94 H -0.19 0.37 0.34 -0.55 8.28 8.25 3mqoA1 THR 94 HA -0.13 0.26 0.89 -0.75 4.39 4.65 3mqoA1 THR 94 HB -0.15 0.12 0.24 -0.04 4.32 4.49 3mqoA1 THR 94 HG23 -0.22 -0.01 -0.14 -0.04 1.22 0.81 3mqoA1 GLY 95 H -0.32 0.64 0.38 -0.55 8.43 8.57 3mqoA1 GLY 95 HA2 -1.15 0.29 1.01 -0.51 4.01 3.65 3mqoA1 GLY 95 HA3 -2.59 -0.01 0.24 -0.51 4.01 1.14 3mqoA1 ARG 96 H -0.64 0.64 0.32 -0.55 8.46 8.23 3mqoA1 ARG 96 HA -0.23 0.17 0.63 -0.75 4.34 4.15 3mqoA1 ARG 96 HB2 -0.16 0.00 0.12 -0.04 1.90 1.82 3mqoA1 ARG 96 HB3 -0.15 -0.10 0.18 -0.04 1.80 1.68 3mqoA1 ARG 96 HG2 -0.07 0.02 -0.24 -0.04 1.67 1.33 3mqoA1 ARG 96 HG3 -0.08 0.28 0.16 -0.04 1.67 1.99 3mqoA1 ARG 96 HD2 -0.06 -0.10 0.01 -0.04 3.22 3.03 3mqoA1 ARG 96 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.10 3mqoA1 ALA 97 H -0.09 0.20 -0.04 -0.55 8.40 7.91 3mqoA1 ALA 97 HA 0.04 0.11 0.65 -0.75 4.34 4.39 3mqoA1 ALA 97 HB3 0.06 0.06 -0.13 -0.04 1.41 1.36 3mqoA1 LEU 98 H 0.05 0.62 0.22 -0.55 8.37 8.70 3mqoA1 LEU 98 HA 0.00 0.08 0.49 -0.75 4.35 4.16 3mqoA1 LEU 98 HB2 0.04 0.11 0.08 -0.04 1.64 1.83 3mqoA1 LEU 98 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.54 3mqoA1 LEU 98 HG 0.00 0.00 0.05 -0.04 1.64 1.65 3mqoA1 LEU 98 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 3mqoA1 LEU 98 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 3mqoA1 ASP 99 H 0.03 0.25 -0.21 -0.55 8.40 7.92 3mqoA1 ASP 99 HA 0.01 0.17 0.65 -0.75 4.63 4.70 3mqoA1 ASP 99 HB2 0.01 0.08 -0.06 -0.04 2.71 2.70 3mqoA1 ASP 99 HB3 0.02 -0.02 0.09 -0.04 2.70 2.74 3mqoA1 ARG 100 H 0.01 0.23 0.03 -0.55 8.46 8.17 3mqoA1 ARG 100 HA 0.02 0.08 0.22 -0.75 4.34 3.91 3mqoA1 ARG 100 HB2 0.01 0.09 0.12 -0.04 1.90 2.07 3mqoA1 ARG 100 HB3 0.01 0.03 0.12 -0.04 1.80 1.91 3mqoA1 ARG 100 HG2 0.00 -0.14 0.07 -0.04 1.67 1.56 3mqoA1 ARG 100 HG3 -0.00 0.05 -0.12 -0.04 1.67 1.56 3mqoA1 ARG 100 HD2 -0.00 0.28 -0.05 -0.04 3.22 3.41 3mqoA1 ARG 100 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 3mqoA1 THR 101 H 0.01 0.00 -0.32 -0.55 8.28 7.43 3mqoA1 THR 101 HA 0.00 0.20 0.58 -0.75 4.39 4.42 3mqoA1 THR 101 HB 0.00 0.01 0.13 -0.04 4.32 4.42 3mqoA1 THR 101 HG23 -0.00 0.00 0.00 -0.04 1.22 1.19 3mqoA1 ALA 102 H 0.02 0.47 -0.54 -0.55 8.40 7.81 3mqoA1 ALA 102 HA 0.02 0.14 0.63 -0.75 4.34 4.39 3mqoA1 ALA 102 HB3 0.03 -0.03 0.11 -0.04 1.41 1.48 3mqoA1 PRO 103 HA 0.08 0.04 0.12 -0.51 4.44 4.17 3mqoA1 PRO 103 HB2 0.06 -0.02 -0.12 -0.04 2.28 2.15 3mqoA1 PRO 103 HB3 0.04 0.32 0.13 -0.04 2.02 2.46 3mqoA1 PRO 103 HG2 0.02 -0.11 0.01 -0.04 2.03 1.91 3mqoA1 PRO 103 HG3 0.01 0.13 0.06 -0.04 2.03 2.19 3mqoA1 PRO 103 HD2 0.02 0.03 -0.04 -0.04 3.68 3.65 3mqoA1 PRO 103 HD3 0.02 0.27 -0.25 -0.04 3.65 3.65 3mqoA1 LEU 104 H 0.06 0.09 -0.29 -0.55 8.37 7.68 3mqoA1 LEU 104 HA 0.17 0.22 0.71 -0.75 4.35 4.70 3mqoA1 LEU 104 HB2 0.01 -0.00 -0.01 -0.04 1.64 1.60 3mqoA1 LEU 104 HB3 0.02 -0.06 0.09 -0.04 1.64 1.64 3mqoA1 LEU 104 HG 0.00 0.00 -0.19 -0.04 1.64 1.41 3mqoA1 LEU 104 HD13 -0.11 0.03 -0.03 -0.04 0.93 0.78 3mqoA1 LEU 104 HD23 -0.05 0.03 -0.09 -0.04 0.89 0.74 3mqoA1 ALA 105 H 0.10 0.50 -0.36 -0.55 8.40 8.10 3mqoA1 ALA 105 HA 0.08 -0.07 0.76 -0.75 4.34 4.35 3mqoA1 ALA 105 HB3 0.05 0.03 0.17 -0.04 1.41 1.62 3mqoA1 ALA 106 H 0.07 0.08 0.18 -0.55 8.40 8.18 3mqoA1 ALA 106 HA 0.12 0.35 0.63 -0.75 4.34 4.68 3mqoA1 ALA 106 HB3 0.05 -0.01 0.18 -0.04 1.41 1.59 3mqoA1 GLY 107 H 0.21 0.44 0.39 -0.55 8.43 8.93 3mqoA1 GLY 107 HA2 0.08 0.05 0.57 -0.51 4.01 4.21 3mqoA1 GLY 107 HA3 0.26 0.11 0.31 -0.51 4.01 4.18 3mqoA1 VAL 108 H -0.10 0.66 0.33 -0.55 8.24 8.58 3mqoA1 VAL 108 HA 0.20 0.28 1.15 -0.75 4.13 5.00 3mqoA1 VAL 108 HB -0.04 0.01 0.19 -0.04 2.12 2.23 3mqoA1 VAL 108 HG13 0.10 -0.00 -0.06 -0.04 0.97 0.97 3mqoA1 VAL 108 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.91 3mqoA1 TRP 109 H 0.42 0.64 0.38 -0.55 7.97 8.87 3mqoA1 TRP 109 HA 0.01 0.33 1.11 -0.75 4.62 5.32 3mqoA1 TRP 109 HB2 0.42 -0.08 -0.00 -0.04 3.23 3.53 3mqoA1 TRP 109 HB3 -0.01 0.06 -0.04 -0.04 3.23 3.20 3mqoA1 TRP 109 HD1 0.24 -0.01 -0.46 -0.04 7.22 6.95 3mqoA1 TRP 109 HE1 0.12 0.08 -0.25 -0.04 10.20 10.10 3mqoA1 TRP 109 HE3 -0.27 0.09 -0.19 -0.04 7.59 7.18 3mqoA1 TRP 109 HZ2 -0.03 0.15 -0.15 -0.04 7.44 7.37 3mqoA1 TRP 109 HZ3 -0.04 -0.01 -0.32 -0.04 7.13 6.72 3mqoA1 TRP 109 HH2 -0.27 0.02 -0.18 -0.04 7.19 6.72 3mqoA1 THR 110 H -0.01 0.68 0.41 -0.55 8.28 8.82 3mqoA1 THR 110 HA 0.22 0.35 1.15 -0.75 4.39 5.36 3mqoA1 THR 110 HB 0.07 0.04 0.06 -0.04 4.32 4.45 3mqoA1 THR 110 HG23 0.02 0.01 -0.16 -0.04 1.22 1.04 3mqoA1 PHE 111 H 0.33 0.60 0.28 -0.55 8.34 9.00 3mqoA1 PHE 111 HA 0.14 0.32 0.94 -0.75 4.62 5.27 3mqoA1 PHE 111 HB2 0.23 -0.14 0.04 -0.04 3.15 3.24 3mqoA1 PHE 111 HB3 0.27 0.04 -0.07 -0.04 3.06 3.26 3mqoA1 PHE 111 HD2 0.23 0.01 -0.32 -0.04 7.28 7.15 3mqoA1 PHE 111 HE2 0.08 -0.01 -0.24 -0.04 7.38 7.18 3mqoA1 PHE 111 HZ -0.65 -0.03 -0.18 -0.04 7.32 6.42 3mqoA1 GLU 112 H 0.22 0.59 0.29 -0.55 8.60 9.15 3mqoA1 GLU 112 HA 0.16 0.06 0.85 -0.75 4.29 4.61 3mqoA1 GLU 112 HB2 0.15 0.00 -0.08 -0.04 2.09 2.11 3mqoA1 GLU 112 HB3 0.20 -0.02 0.08 -0.04 1.99 2.21 3mqoA1 GLU 112 HG2 0.11 0.10 -0.21 -0.04 2.34 2.30 3mqoA1 GLU 112 HG3 0.09 0.01 0.13 -0.04 2.34 2.52 3mqoA1 ASP 113 H 0.11 0.17 0.18 -0.55 8.40 8.31 3mqoA1 ASP 113 HA 0.35 0.17 0.68 -0.75 4.63 5.08 3mqoA1 ASP 113 HB2 -0.04 0.08 0.14 -0.04 2.71 2.85 3mqoA1 ASP 113 HB3 0.02 -0.01 0.21 -0.04 2.70 2.88 3mqoA1 LEU 114 H 0.28 0.71 0.41 -0.55 8.37 9.22 3mqoA1 LEU 114 HA 0.10 0.18 0.74 -0.75 4.35 4.61 3mqoA1 LEU 114 HB2 0.22 -0.01 -0.06 -0.04 1.64 1.75 3mqoA1 LEU 114 HB3 0.07 0.01 0.07 -0.04 1.64 1.75 3mqoA1 LEU 114 HG 0.20 -0.02 -0.08 -0.04 1.64 1.70 3mqoA1 LEU 114 HD13 0.12 -0.01 -0.16 -0.04 0.93 0.84 3mqoA1 LEU 114 HD23 0.05 0.01 -0.10 -0.04 0.89 0.82 3mqoA1 SER 115 H 0.21 0.13 0.02 -0.55 8.46 8.27 3mqoA1 SER 115 HA 0.11 0.14 0.59 -0.75 4.49 4.58 3mqoA1 SER 115 HB2 0.10 0.05 0.11 -0.04 3.95 4.18 3mqoA1 SER 115 HB3 0.21 -0.09 0.15 -0.04 3.93 4.17 3mqoA1 ALA 116 H 0.07 0.02 -0.51 -0.55 8.40 7.44 3mqoA1 ALA 116 HA 0.01 0.16 0.30 -0.75 4.34 4.05 3mqoA1 ALA 116 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42