============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 5 1.000 -35.347 27.304 106.779 -99.200 -91.000 TYR 9 0.840 -36.994 32.650 104.557 -99.200 -91.000 TYR 13 0.840 -38.765 37.307 101.434 -99.200 -91.000 HIS 15 0.900 -33.036 38.390 96.128 -99.200 -91.000 PHE 24 1.000 -37.348 39.476 68.826 -99.200 -91.000 TYR 27 0.840 -38.091 48.181 73.641 -99.200 -91.000 TYR 33 0.840 -34.772 47.190 63.075 -99.200 -91.000 PHE 35 1.000 -33.908 44.029 68.585 -99.200 -91.000 HIS 74 0.900 -31.410 39.347 52.951 -99.200 -91.000 HIS 78 0.900 -29.569 51.033 62.109 -99.200 -91.000 PHE 84 1.000 -33.660 46.606 76.894 -99.200 -91.000 HIS 87 0.900 -39.133 44.493 88.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qtyR1 GLU 13 HA 0.01 -0.04 0.14 -0.75 4.29 3.65 1qtyR1 GLU 13 HB2 0.01 0.01 0.05 -0.04 2.09 2.11 1qtyR1 GLU 13 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 1qtyR1 GLU 13 HG2 0.01 0.00 0.08 -0.04 2.34 2.39 1qtyR1 GLU 13 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 1qtyR1 VAL 14 H 0.01 0.14 0.10 -0.55 8.24 7.95 1qtyR1 VAL 14 HA 0.02 0.20 0.83 -0.75 4.13 4.42 1qtyR1 VAL 14 HB 0.02 -0.06 -0.11 -0.04 2.12 1.94 1qtyR1 VAL 14 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 1qtyR1 VAL 14 HG23 0.02 -0.00 -0.37 -0.04 0.95 0.56 1qtyR1 VAL 15 H 0.02 0.18 0.12 -0.55 8.24 8.01 1qtyR1 VAL 15 HA 0.02 0.09 0.69 -0.75 4.13 4.17 1qtyR1 VAL 15 HB 0.01 -0.00 0.09 -0.04 2.12 2.18 1qtyR1 VAL 15 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1qtyR1 VAL 15 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 1qtyR1 LYS 16 H 0.03 0.16 0.20 -0.55 8.42 8.25 1qtyR1 LYS 16 HA 0.07 0.11 0.45 -0.75 4.32 4.19 1qtyR1 LYS 16 HB2 0.04 -0.15 0.10 -0.04 1.87 1.82 1qtyR1 LYS 16 HB3 0.06 0.01 0.12 -0.04 1.79 1.95 1qtyR1 LYS 16 HG2 0.03 0.11 0.10 -0.04 1.46 1.66 1qtyR1 LYS 16 HG3 0.02 0.02 0.16 -0.04 1.46 1.62 1qtyR1 LYS 16 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 1qtyR1 LYS 16 HD3 0.03 0.03 0.05 -0.04 1.68 1.74 1qtyR1 LYS 16 HE2 0.02 0.04 0.06 -0.04 2.99 3.07 1qtyR1 LYS 16 HE3 0.02 -0.00 0.04 -0.04 2.99 3.00 1qtyR1 PHE 17 H 0.21 0.19 0.19 -0.55 8.34 8.38 1qtyR1 PHE 17 HA 0.05 0.12 0.36 -0.75 4.62 4.40 1qtyR1 PHE 17 HB2 0.02 0.07 0.15 -0.04 3.15 3.35 1qtyR1 PHE 17 HB3 0.01 -0.05 0.14 -0.04 3.06 3.12 1qtyR1 PHE 17 HD2 0.01 -0.01 -0.10 -0.04 7.28 7.14 1qtyR1 PHE 17 HE2 -0.05 0.03 -0.04 -0.04 7.38 7.27 1qtyR1 PHE 17 HZ 0.03 0.04 -0.03 -0.04 7.32 7.32 1qtyR1 MET 18 H 0.19 0.08 -0.17 -0.55 8.47 8.02 1qtyR1 MET 18 HA 0.05 0.09 0.38 -0.75 4.52 4.29 1qtyR1 MET 18 HB2 0.07 -0.07 0.08 -0.04 2.15 2.19 1qtyR1 MET 18 HB3 0.04 0.07 -0.06 -0.04 2.03 2.05 1qtyR1 MET 18 HG2 0.11 -0.02 0.04 -0.04 2.63 2.72 1qtyR1 MET 18 HG3 0.04 0.05 0.02 -0.04 2.56 2.63 1qtyR1 MET 18 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 1qtyR1 ASP 19 H 0.02 0.08 -0.25 -0.55 8.40 7.70 1qtyR1 ASP 19 HA -0.01 0.06 0.42 -0.75 4.63 4.34 1qtyR1 ASP 19 HB2 -0.00 0.07 0.10 -0.04 2.71 2.84 1qtyR1 ASP 19 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 1qtyR1 VAL 20 H -0.05 0.56 -0.09 -0.55 8.24 8.11 1qtyR1 VAL 20 HA -0.06 0.01 0.34 -0.75 4.13 3.67 1qtyR1 VAL 20 HB -0.19 0.06 0.03 -0.04 2.12 1.99 1qtyR1 VAL 20 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.84 1qtyR1 VAL 20 HG23 -0.01 0.10 -0.19 -0.04 0.95 0.81 1qtyR1 TYR 21 H -0.20 0.65 -0.31 -0.55 8.29 7.87 1qtyR1 TYR 21 HA -0.20 -0.00 0.41 -0.75 4.56 4.01 1qtyR1 TYR 21 HB2 -0.85 -0.01 0.07 -0.04 3.06 2.22 1qtyR1 TYR 21 HB3 -0.27 0.07 0.19 -0.04 2.98 2.93 1qtyR1 TYR 21 HD2 -0.14 0.00 -0.16 -0.04 7.15 6.82 1qtyR1 TYR 21 HE2 -0.08 0.01 -0.06 -0.04 6.85 6.67 1qtyR1 GLN 22 H 0.06 0.65 0.16 -0.55 8.47 8.80 1qtyR1 GLN 22 HA 0.00 0.04 0.46 -0.75 4.36 4.11 1qtyR1 GLN 22 HB2 -0.02 0.00 0.01 -0.04 2.15 2.10 1qtyR1 GLN 22 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 1qtyR1 GLN 22 HG2 0.13 -0.09 0.13 -0.04 2.40 2.53 1qtyR1 GLN 22 HG3 0.03 0.32 0.14 -0.04 2.39 2.84 1qtyR1 GLN 22 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 1qtyR1 GLN 22 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 1qtyR1 ARG 23 H -0.06 0.56 -0.22 -0.55 8.46 8.18 1qtyR1 ARG 23 HA -0.13 0.07 0.49 -0.75 4.34 4.02 1qtyR1 ARG 23 HB2 -0.04 0.09 0.04 -0.04 1.90 1.95 1qtyR1 ARG 23 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.69 1qtyR1 ARG 23 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.56 1qtyR1 ARG 23 HG3 -0.04 0.00 0.05 -0.04 1.67 1.64 1qtyR1 ARG 23 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.08 1qtyR1 ARG 23 HD3 -0.02 -0.09 -0.11 -0.04 3.22 2.95 1qtyR1 SER 24 H -0.12 0.38 -0.19 -0.55 8.46 7.99 1qtyR1 SER 24 HA 0.01 0.09 0.67 -0.75 4.49 4.51 1qtyR1 SER 24 HB2 -0.06 -0.16 0.11 -0.04 3.95 3.79 1qtyR1 SER 24 HB3 -0.07 0.02 0.11 -0.04 3.93 3.94 1qtyR1 TYR 25 H -0.11 0.34 -0.21 -0.55 8.29 7.76 1qtyR1 TYR 25 HA -0.19 -0.04 0.45 -0.75 4.56 4.02 1qtyR1 TYR 25 HB2 -0.50 0.05 0.11 -0.04 3.06 2.67 1qtyR1 TYR 25 HB3 -0.18 0.09 0.07 -0.04 2.98 2.92 1qtyR1 TYR 25 HD2 -0.15 0.03 -0.12 -0.04 7.15 6.87 1qtyR1 TYR 25 HE2 0.04 0.00 0.01 -0.04 6.85 6.86 1qtyR1 CYS 26 H -0.83 0.45 0.19 -0.55 8.50 7.77 1qtyR1 CYS 26 HA -0.12 0.21 0.37 -0.75 4.58 4.28 1qtyR1 CYS 26 HB2 -0.40 -0.02 -0.23 -0.04 2.97 2.27 1qtyR1 CYS 26 HB3 -0.78 -0.06 -0.00 -0.04 2.97 2.09 1qtyR1 HIS 27 H -0.01 0.64 0.38 -0.55 8.41 8.87 1qtyR1 HIS 27 HA 0.01 -0.03 0.38 -0.75 4.63 4.24 1qtyR1 HIS 27 HB2 0.03 -0.04 0.12 -0.04 3.26 3.33 1qtyR1 HIS 27 HB3 0.06 0.14 -0.03 -0.04 3.20 3.33 1qtyR1 HIS 27 HD2 0.01 -0.01 -0.14 -0.04 6.97 6.78 1qtyR1 HIS 27 HE1 -0.03 0.03 -0.13 -0.04 7.75 7.57 1qtyR1 PRO 28 HA -0.07 0.18 0.46 -0.51 4.44 4.50 1qtyR1 PRO 28 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.21 1qtyR1 PRO 28 HB3 0.04 0.13 -0.21 -0.04 2.02 1.94 1qtyR1 PRO 28 HG2 0.05 0.09 0.01 -0.04 2.03 2.15 1qtyR1 PRO 28 HG3 0.05 -0.10 -0.27 -0.04 2.03 1.67 1qtyR1 PRO 28 HD2 0.14 0.12 0.16 -0.04 3.68 4.06 1qtyR1 PRO 28 HD3 0.12 0.06 0.18 -0.04 3.65 3.97 1qtyR1 ILE 29 H -0.18 0.64 0.32 -0.55 8.25 8.47 1qtyR1 ILE 29 HA -0.11 0.16 0.98 -0.75 4.18 4.46 1qtyR1 ILE 29 HB -0.47 0.07 -0.15 -0.04 1.89 1.29 1qtyR1 ILE 29 HG12 -0.06 0.12 -0.05 -0.04 1.49 1.46 1qtyR1 ILE 29 HG13 -0.03 -0.04 0.08 -0.04 1.21 1.17 1qtyR1 ILE 29 HG23 -0.16 0.01 -0.12 -0.04 0.93 0.61 1qtyR1 ILE 29 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.78 1qtyR1 GLU 30 H -0.04 0.11 0.10 -0.55 8.60 8.23 1qtyR1 GLU 30 HA -0.06 0.07 0.40 -0.75 4.29 3.94 1qtyR1 GLU 30 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.04 1qtyR1 GLU 30 HB3 -0.03 -0.03 0.11 -0.04 1.99 2.00 1qtyR1 GLU 30 HG2 -0.05 -0.04 -0.33 -0.04 2.34 1.89 1qtyR1 GLU 30 HG3 -0.06 0.05 -0.17 -0.04 2.34 2.12 1qtyR1 THR 31 H -0.08 0.87 0.49 -0.55 8.28 9.01 1qtyR1 THR 31 HA -0.06 0.14 0.91 -0.75 4.39 4.62 1qtyR1 THR 31 HB -0.09 -0.01 0.05 -0.04 4.32 4.23 1qtyR1 THR 31 HG23 -0.06 -0.01 -0.13 -0.04 1.22 0.98 1qtyR1 LEU 32 H -0.05 0.18 0.10 -0.55 8.37 8.05 1qtyR1 LEU 32 HA -0.08 0.27 0.90 -0.75 4.35 4.67 1qtyR1 LEU 32 HB2 -0.04 -0.02 0.14 -0.04 1.64 1.67 1qtyR1 LEU 32 HB3 -0.05 -0.02 -0.07 -0.04 1.64 1.46 1qtyR1 LEU 32 HG -0.05 -0.03 -0.24 -0.04 1.64 1.28 1qtyR1 LEU 32 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.79 1qtyR1 LEU 32 HD23 -0.06 0.02 -0.20 -0.04 0.89 0.60 1qtyR1 VAL 33 H -0.12 0.71 0.29 -0.55 8.24 8.57 1qtyR1 VAL 33 HA -0.04 0.13 0.93 -0.75 4.13 4.39 1qtyR1 VAL 33 HB -0.13 0.00 0.01 -0.04 2.12 1.96 1qtyR1 VAL 33 HG13 -0.00 0.03 -0.15 -0.04 0.97 0.80 1qtyR1 VAL 33 HG23 -0.08 0.04 -0.17 -0.04 0.95 0.70 1qtyR1 ASP 34 H 0.00 0.17 0.16 -0.55 8.40 8.18 1qtyR1 ASP 34 HA 0.02 0.09 0.53 -0.75 4.63 4.51 1qtyR1 ASP 34 HB2 0.03 0.07 0.20 -0.04 2.71 2.98 1qtyR1 ASP 34 HB3 0.10 -0.24 0.14 -0.04 2.70 2.66 1qtyR1 ILE 35 H 0.05 0.83 0.58 -0.55 8.25 9.16 1qtyR1 ILE 35 HA 0.04 0.03 0.18 -0.75 4.18 3.67 1qtyR1 ILE 35 HB 0.05 -0.01 0.10 -0.04 1.89 1.99 1qtyR1 ILE 35 HG12 -0.10 -0.14 -0.10 -0.04 1.49 1.11 1qtyR1 ILE 35 HG13 0.00 0.07 -0.41 -0.04 1.21 0.84 1qtyR1 ILE 35 HG23 -0.66 -0.02 -0.06 -0.04 0.93 0.15 1qtyR1 ILE 35 HD13 -0.09 -0.02 -0.18 -0.04 0.88 0.55 1qtyR1 PHE 36 H 0.39 0.02 -0.51 -0.55 8.34 7.69 1qtyR1 PHE 36 HA 0.10 0.15 0.34 -0.75 4.62 4.45 1qtyR1 PHE 36 HB2 0.07 -0.06 0.06 -0.04 3.15 3.18 1qtyR1 PHE 36 HB3 0.07 0.04 -0.10 -0.04 3.06 3.03 1qtyR1 PHE 36 HD2 0.14 -0.04 -0.04 -0.04 7.28 7.29 1qtyR1 PHE 36 HE2 0.31 -0.04 0.00 -0.04 7.38 7.61 1qtyR1 PHE 36 HZ 0.11 0.27 0.10 -0.04 7.32 7.76 1qtyR1 GLN 37 H 0.18 0.13 -0.03 -0.55 8.47 8.20 1qtyR1 GLN 37 HA 0.10 0.05 0.37 -0.75 4.36 4.14 1qtyR1 GLN 37 HB2 0.06 0.01 0.14 -0.04 2.15 2.32 1qtyR1 GLN 37 HB3 0.09 -0.08 0.15 -0.04 2.02 2.14 1qtyR1 GLN 37 HG2 0.07 0.10 -0.07 -0.04 2.40 2.45 1qtyR1 GLN 37 HG3 0.07 0.08 -0.67 -0.04 2.39 1.83 1qtyR1 GLN 37 HE21 0.02 0.00 -0.02 -0.04 6.97 6.92 1qtyR1 GLN 37 HE22 0.04 0.03 -0.10 -0.04 7.69 7.61 1qtyR1 GLU 38 H 0.12 0.18 -0.93 -0.55 8.60 7.43 1qtyR1 GLU 38 HA 0.10 0.20 0.97 -0.75 4.29 4.81 1qtyR1 GLU 38 HB2 0.26 0.12 -0.05 -0.04 2.09 2.38 1qtyR1 GLU 38 HB3 0.31 -0.05 0.07 -0.04 1.99 2.28 1qtyR1 GLU 38 HG2 0.11 -0.04 -0.34 -0.04 2.34 2.03 1qtyR1 GLU 38 HG3 0.15 0.00 -0.19 -0.04 2.34 2.26 1qtyR1 TYR 39 H 0.10 0.37 -0.11 -0.55 8.29 8.10 1qtyR1 TYR 39 HA -0.11 0.11 0.63 -0.75 4.56 4.44 1qtyR1 TYR 39 HB2 -0.23 0.14 0.12 -0.04 3.06 3.05 1qtyR1 TYR 39 HB3 -0.17 -0.19 0.26 -0.04 2.98 2.83 1qtyR1 TYR 39 HD2 -0.16 -0.06 -0.36 -0.04 7.15 6.52 1qtyR1 TYR 39 HE2 -0.32 -0.01 0.07 -0.04 6.85 6.55 1qtyR1 PRO 40 HA -0.06 0.06 0.38 -0.51 4.44 4.31 1qtyR1 PRO 40 HB2 0.04 -0.02 0.14 -0.04 2.28 2.40 1qtyR1 PRO 40 HB3 0.07 0.02 0.06 -0.04 2.02 2.13 1qtyR1 PRO 40 HG2 -0.00 -0.01 -0.05 -0.04 2.03 1.92 1qtyR1 PRO 40 HG3 0.02 0.07 -0.01 -0.04 2.03 2.08 1qtyR1 PRO 40 HD2 -0.03 0.09 -0.13 -0.04 3.68 3.57 1qtyR1 PRO 40 HD3 0.03 0.14 -0.35 -0.04 3.65 3.44 1qtyR1 ASP 41 H -0.04 0.21 -1.04 -0.55 8.40 6.98 1qtyR1 ASP 41 HA -0.01 0.19 0.83 -0.75 4.63 4.89 1qtyR1 ASP 41 HB2 -0.05 -0.00 0.01 -0.04 2.71 2.63 1qtyR1 ASP 41 HB3 -0.04 -0.01 -0.02 -0.04 2.70 2.59 1qtyR1 GLU 42 H -0.03 0.30 0.09 -0.55 8.60 8.41 1qtyR1 GLU 42 HA -0.03 0.11 0.63 -0.75 4.29 4.24 1qtyR1 GLU 42 HB2 0.13 0.03 0.25 -0.04 2.09 2.46 1qtyR1 GLU 42 HB3 -0.26 -0.01 0.11 -0.04 1.99 1.80 1qtyR1 GLU 42 HG2 0.00 -0.11 0.07 -0.04 2.34 2.26 1qtyR1 GLU 42 HG3 0.12 0.10 0.12 -0.04 2.34 2.64 1qtyR1 ILE 43 H 0.03 0.54 -0.26 -0.55 8.25 8.01 1qtyR1 ILE 43 HA 0.20 0.18 0.59 -0.75 4.18 4.40 1qtyR1 ILE 43 HB 0.12 0.01 -0.02 -0.04 1.89 1.95 1qtyR1 ILE 43 HG12 0.03 0.01 -0.34 -0.04 1.49 1.15 1qtyR1 ILE 43 HG13 0.10 0.03 -0.05 -0.04 1.21 1.25 1qtyR1 ILE 43 HG23 0.37 -0.01 0.08 -0.04 0.93 1.33 1qtyR1 ILE 43 HD13 0.05 0.02 -0.23 -0.04 0.88 0.68 1qtyR1 GLU 44 H 0.12 0.02 -0.36 -0.55 8.60 7.83 1qtyR1 GLU 44 HA 0.09 0.15 0.65 -0.75 4.29 4.43 1qtyR1 GLU 44 HB2 0.11 0.02 0.09 -0.04 2.09 2.27 1qtyR1 GLU 44 HB3 0.10 -0.01 0.05 -0.04 1.99 2.09 1qtyR1 GLU 44 HG2 0.49 -0.00 -0.20 -0.04 2.34 2.59 1qtyR1 GLU 44 HG3 0.38 0.01 -0.13 -0.04 2.34 2.56 1qtyR1 TYR 45 H 0.18 0.18 -0.34 -0.55 8.29 7.76 1qtyR1 TYR 45 HA -0.15 0.25 0.77 -0.75 4.56 4.68 1qtyR1 TYR 45 HB2 -0.37 0.13 0.04 -0.04 3.06 2.82 1qtyR1 TYR 45 HB3 -0.78 -0.04 -0.13 -0.04 2.98 1.99 1qtyR1 TYR 45 HD2 -0.08 -0.12 -0.28 -0.04 7.15 6.63 1qtyR1 TYR 45 HE2 0.09 -0.00 -0.09 -0.04 6.85 6.81 1qtyR1 ILE 46 H -0.22 0.29 0.18 -0.55 8.25 7.94 1qtyR1 ILE 46 HA 0.01 0.12 0.83 -0.75 4.18 4.39 1qtyR1 ILE 46 HB -0.10 0.19 0.22 -0.04 1.89 2.15 1qtyR1 ILE 46 HG12 -0.00 0.13 -0.09 -0.04 1.49 1.49 1qtyR1 ILE 46 HG13 -0.06 -0.00 -0.04 -0.04 1.21 1.07 1qtyR1 ILE 46 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1qtyR1 ILE 46 HD13 -0.03 -0.02 0.03 -0.04 0.88 0.81 1qtyR1 PHE 47 H 0.25 0.12 0.09 -0.55 8.34 8.24 1qtyR1 PHE 47 HA 0.12 0.43 1.05 -0.75 4.62 5.46 1qtyR1 PHE 47 HB2 0.18 -0.07 0.00 -0.04 3.15 3.21 1qtyR1 PHE 47 HB3 0.10 0.09 -0.03 -0.04 3.06 3.18 1qtyR1 PHE 47 HD2 0.30 0.01 -0.13 -0.04 7.28 7.41 1qtyR1 PHE 47 HE2 -0.22 0.02 -0.10 -0.04 7.38 7.05 1qtyR1 PHE 47 HZ -0.16 -0.04 -0.01 -0.04 7.32 7.07 1qtyR1 LYS 48 H 0.24 0.49 0.20 -0.55 8.42 8.80 1qtyR1 LYS 48 HA 0.09 -0.08 0.63 -0.75 4.32 4.21 1qtyR1 LYS 48 HB2 0.07 0.01 0.04 -0.04 1.87 1.95 1qtyR1 LYS 48 HB3 0.05 -0.01 0.03 -0.04 1.79 1.81 1qtyR1 LYS 48 HG2 0.04 -0.01 0.08 -0.04 1.46 1.53 1qtyR1 LYS 48 HG3 0.05 0.05 -0.46 -0.04 1.46 1.06 1qtyR1 LYS 48 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 1qtyR1 LYS 48 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 1qtyR1 LYS 48 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1qtyR1 LYS 48 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1qtyR1 PRO 49 HA 0.05 0.06 0.40 -0.51 4.44 4.43 1qtyR1 PRO 49 HB2 0.00 -0.03 0.10 -0.04 2.28 2.30 1qtyR1 PRO 49 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1qtyR1 PRO 49 HG2 -0.02 0.16 0.05 -0.04 2.03 2.18 1qtyR1 PRO 49 HG3 -0.02 0.02 0.13 -0.04 2.03 2.12 1qtyR1 PRO 49 HD2 0.03 0.12 0.43 -0.04 3.68 4.22 1qtyR1 PRO 49 HD3 0.02 0.08 0.23 -0.04 3.65 3.94 1qtyR1 SER 50 H 0.05 0.12 0.12 -0.55 8.46 8.21 1qtyR1 SER 50 HA 0.20 0.10 0.38 -0.75 4.49 4.42 1qtyR1 SER 50 HB2 0.05 -0.06 0.05 -0.04 3.95 3.94 1qtyR1 SER 50 HB3 0.07 0.10 0.13 -0.04 3.93 4.19 1qtyR1 CYS 51 H 0.00 0.10 -0.14 -0.55 8.50 7.91 1qtyR1 CYS 51 HA -0.05 0.07 1.01 -0.75 4.58 4.87 1qtyR1 CYS 51 HB2 -0.05 0.08 -0.45 -0.04 2.97 2.51 1qtyR1 CYS 51 HB3 -0.01 -0.10 -0.23 -0.04 2.97 2.59 1qtyR1 VAL 52 H -0.18 0.74 0.28 -0.55 8.24 8.53 1qtyR1 VAL 52 HA -0.16 0.21 0.86 -0.75 4.13 4.29 1qtyR1 VAL 52 HB -0.41 0.09 -0.03 -0.04 2.12 1.73 1qtyR1 VAL 52 HG13 -0.30 -0.01 -0.27 -0.04 0.97 0.35 1qtyR1 VAL 52 HG23 -0.94 -0.01 -0.14 -0.04 0.95 -0.19 1qtyR1 PRO 53 HA -0.10 0.23 0.81 -0.51 4.44 4.87 1qtyR1 PRO 53 HB2 -0.07 0.02 -0.02 -0.04 2.28 2.17 1qtyR1 PRO 53 HB3 -0.07 -0.00 0.00 -0.04 2.02 1.91 1qtyR1 PRO 53 HG2 -0.08 0.03 0.13 -0.04 2.03 2.07 1qtyR1 PRO 53 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 1qtyR1 PRO 53 HD2 -0.16 0.10 0.17 -0.04 3.68 3.75 1qtyR1 PRO 53 HD3 -0.11 0.14 0.19 -0.04 3.65 3.83 1qtyR1 LEU 54 H -0.11 0.79 0.40 -0.55 8.37 8.90 1qtyR1 LEU 54 HA -0.09 0.14 0.84 -0.75 4.35 4.49 1qtyR1 LEU 54 HB2 -0.13 -0.01 -0.06 -0.04 1.64 1.40 1qtyR1 LEU 54 HB3 -0.09 0.09 0.01 -0.04 1.64 1.60 1qtyR1 LEU 54 HG -0.25 -0.12 -0.68 -0.04 1.64 0.55 1qtyR1 LEU 54 HD13 -0.17 0.01 -0.10 -0.04 0.93 0.63 1qtyR1 LEU 54 HD23 -0.23 0.03 -0.20 -0.04 0.89 0.45 1qtyR1 MET 55 H -0.06 0.14 0.10 -0.55 8.47 8.10 1qtyR1 MET 55 HA -0.07 0.11 0.47 -0.75 4.52 4.28 1qtyR1 MET 55 HB2 -0.02 -0.07 0.08 -0.04 2.15 2.10 1qtyR1 MET 55 HB3 -0.02 0.13 -0.11 -0.04 2.03 1.98 1qtyR1 MET 55 HG2 -0.03 -0.07 -0.04 -0.04 2.63 2.45 1qtyR1 MET 55 HG3 -0.01 0.03 -0.06 -0.04 2.56 2.48 1qtyR1 MET 55 HE3 0.00 0.05 -0.09 -0.04 2.10 2.03 1qtyR1 ARG 56 H -0.10 0.68 0.26 -0.55 8.46 8.75 1qtyR1 ARG 56 HA -0.40 0.05 0.90 -0.75 4.34 4.13 1qtyR1 ARG 56 HB2 -0.13 0.04 0.02 -0.04 1.90 1.78 1qtyR1 ARG 56 HB3 -0.15 0.10 0.03 -0.04 1.80 1.75 1qtyR1 ARG 56 HG2 -0.18 -0.02 -0.24 -0.04 1.67 1.19 1qtyR1 ARG 56 HG3 -0.22 -0.02 -0.05 -0.04 1.67 1.34 1qtyR1 ARG 56 HD2 -1.27 -0.10 0.11 -0.04 3.22 1.92 1qtyR1 ARG 56 HD3 -0.37 0.44 -0.19 -0.04 3.22 3.06 1qtyR1 CYS 57 H 0.50 0.08 0.10 -0.55 8.50 8.63 1qtyR1 CYS 57 HA 0.02 0.10 0.34 -0.75 4.58 4.28 1qtyR1 CYS 57 HB2 0.16 0.00 0.02 -0.04 2.97 3.10 1qtyR1 CYS 57 HB3 0.01 0.05 -0.26 -0.04 2.97 2.73 1qtyR1 GLY 58 H -0.11 0.58 0.38 -0.55 8.43 8.73 1qtyR1 GLY 58 HA2 -0.06 0.07 0.58 -0.51 4.01 4.09 1qtyR1 GLY 58 HA3 -0.11 0.02 0.31 -0.51 4.01 3.72 1qtyR1 GLY 59 H -0.06 0.06 0.15 -0.55 8.43 8.03 1qtyR1 GLY 59 HA2 -0.04 0.03 0.38 -0.51 4.01 3.87 1qtyR1 GLY 59 HA3 -0.04 0.33 0.77 -0.51 4.01 4.57 1qtyR1 CYS 60 H -0.12 0.55 0.22 -0.55 8.50 8.60 1qtyR1 CYS 60 HA -0.10 0.19 0.95 -0.75 4.58 4.87 1qtyR1 CYS 60 HB2 -0.06 -0.12 -0.01 -0.04 2.97 2.73 1qtyR1 CYS 60 HB3 -0.05 0.02 0.06 -0.04 2.97 2.96 1qtyR1 CYS 61 H -0.07 0.07 0.17 -0.55 8.50 8.12 1qtyR1 CYS 61 HA -0.21 0.20 0.72 -0.75 4.58 4.55 1qtyR1 CYS 61 HB2 -0.04 0.06 -0.07 -0.04 2.97 2.88 1qtyR1 CYS 61 HB3 -0.01 0.02 -0.09 -0.04 2.97 2.86 1qtyR1 ASN 62 H -0.01 -0.07 0.07 -0.55 8.53 7.97 1qtyR1 ASN 62 HA 0.05 0.00 0.26 -0.75 4.76 4.32 1qtyR1 ASN 62 HB2 0.18 0.30 -0.08 -0.04 2.88 3.24 1qtyR1 ASN 62 HB3 0.15 -0.02 0.18 -0.04 2.79 3.07 1qtyR1 ASN 62 HD21 -0.18 0.05 -0.19 -0.04 7.03 6.67 1qtyR1 ASN 62 HD22 0.19 0.10 -0.31 -0.04 7.74 7.68 1qtyR1 ASP 63 H 0.03 0.08 -0.34 -0.55 8.40 7.63 1qtyR1 ASP 63 HA 0.04 0.11 0.61 -0.75 4.63 4.64 1qtyR1 ASP 63 HB2 0.06 0.21 -0.21 -0.04 2.71 2.74 1qtyR1 ASP 63 HB3 0.04 -0.02 -0.00 -0.04 2.70 2.68 1qtyR1 GLU 64 H 0.02 0.19 0.08 -0.55 8.60 8.34 1qtyR1 GLU 64 HA 0.01 0.08 0.33 -0.75 4.29 3.95 1qtyR1 GLU 64 HB2 0.02 -0.03 0.11 -0.04 2.09 2.14 1qtyR1 GLU 64 HB3 0.01 0.06 -0.00 -0.04 1.99 2.02 1qtyR1 GLU 64 HG2 0.01 -0.04 0.07 -0.04 2.34 2.35 1qtyR1 GLU 64 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1qtyR1 GLY 65 H 0.02 -0.04 -0.64 -0.55 8.43 7.22 1qtyR1 GLY 65 HA2 0.01 0.08 0.48 -0.51 4.01 4.07 1qtyR1 GLY 65 HA3 0.01 -0.02 0.26 -0.51 4.01 3.75 1qtyR1 LEU 66 H 0.01 0.66 0.03 -0.55 8.37 8.53 1qtyR1 LEU 66 HA 0.00 0.37 0.81 -0.75 4.35 4.78 1qtyR1 LEU 66 HB2 0.02 -0.06 -0.02 -0.04 1.64 1.54 1qtyR1 LEU 66 HB3 0.01 -0.07 -0.12 -0.04 1.64 1.42 1qtyR1 LEU 66 HG 0.02 -0.15 -0.27 -0.04 1.64 1.20 1qtyR1 LEU 66 HD13 0.05 -0.00 -0.10 -0.04 0.93 0.84 1qtyR1 LEU 66 HD23 0.02 0.02 -0.50 -0.04 0.89 0.39 1qtyR1 GLU 67 H -0.01 0.71 0.36 -0.55 8.60 9.11 1qtyR1 GLU 67 HA -0.03 0.06 0.78 -0.75 4.29 4.35 1qtyR1 GLU 67 HB2 -0.02 0.01 0.01 -0.04 2.09 2.06 1qtyR1 GLU 67 HB3 -0.01 0.01 -0.21 -0.04 1.99 1.74 1qtyR1 GLU 67 HG2 -0.01 0.07 -0.08 -0.04 2.34 2.27 1qtyR1 GLU 67 HG3 -0.02 0.02 -0.37 -0.04 2.34 1.94 1qtyR1 CYS 68 H -0.05 0.14 0.06 -0.55 8.50 8.11 1qtyR1 CYS 68 HA -0.06 0.19 0.55 -0.75 4.58 4.51 1qtyR1 CYS 68 HB2 -0.12 -0.05 -0.15 -0.04 2.97 2.60 1qtyR1 CYS 68 HB3 -0.06 0.03 0.02 -0.04 2.97 2.92 1qtyR1 VAL 69 H -0.04 0.68 0.39 -0.55 8.24 8.73 1qtyR1 VAL 69 HA -0.05 0.18 0.89 -0.75 4.13 4.40 1qtyR1 VAL 69 HB -0.07 0.06 0.06 -0.04 2.12 2.14 1qtyR1 VAL 69 HG13 -0.03 -0.02 -0.30 -0.04 0.97 0.59 1qtyR1 VAL 69 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.84 1qtyR1 PRO 70 HA -0.16 0.25 0.77 -0.51 4.44 4.79 1qtyR1 PRO 70 HB2 -0.37 -0.01 -0.03 -0.04 2.28 1.82 1qtyR1 PRO 70 HB3 -1.10 -0.02 0.10 -0.04 2.02 0.96 1qtyR1 PRO 70 HG2 -0.25 0.04 0.11 -0.04 2.03 1.89 1qtyR1 PRO 70 HG3 -0.71 0.03 0.08 -0.04 2.03 1.40 1qtyR1 PRO 70 HD2 -0.13 0.12 0.22 -0.04 3.68 3.85 1qtyR1 PRO 70 HD3 -0.18 0.15 0.21 -0.04 3.65 3.79 1qtyR1 THR 71 H -0.06 0.89 0.36 -0.55 8.28 8.92 1qtyR1 THR 71 HA -0.04 0.19 0.84 -0.75 4.39 4.62 1qtyR1 THR 71 HB -0.01 -0.03 0.09 -0.04 4.32 4.33 1qtyR1 THR 71 HG23 -0.02 0.03 -0.27 -0.04 1.22 0.92 1qtyR1 GLU 72 H -0.06 0.20 0.08 -0.55 8.60 8.27 1qtyR1 GLU 72 HA -0.01 0.10 0.56 -0.75 4.29 4.19 1qtyR1 GLU 72 HB2 -0.00 0.01 -0.39 -0.04 2.09 1.67 1qtyR1 GLU 72 HB3 0.01 -0.12 -0.04 -0.04 1.99 1.79 1qtyR1 GLU 72 HG2 0.00 -0.00 0.15 -0.04 2.34 2.45 1qtyR1 GLU 72 HG3 0.00 0.09 0.11 -0.04 2.34 2.50 1qtyR1 GLU 73 H 0.01 0.21 0.18 -0.55 8.60 8.45 1qtyR1 GLU 73 HA 0.06 0.17 1.10 -0.75 4.29 4.87 1qtyR1 GLU 73 HB2 0.03 -0.02 0.02 -0.04 2.09 2.08 1qtyR1 GLU 73 HB3 0.09 0.11 0.26 -0.04 1.99 2.40 1qtyR1 GLU 73 HG2 -0.05 0.04 -0.34 -0.04 2.34 1.96 1qtyR1 GLU 73 HG3 -0.02 -0.07 -0.27 -0.04 2.34 1.94 1qtyR1 SER 74 H 0.06 0.50 0.42 -0.55 8.46 8.89 1qtyR1 SER 74 HA 0.02 0.03 0.43 -0.75 4.49 4.22 1qtyR1 SER 74 HB2 0.02 0.00 0.16 -0.04 3.95 4.10 1qtyR1 SER 74 HB3 0.02 0.17 0.14 -0.04 3.93 4.23 1qtyR1 ASN 75 H 0.03 0.16 0.21 -0.55 8.53 8.38 1qtyR1 ASN 75 HA 0.05 0.36 1.21 -0.75 4.76 5.63 1qtyR1 ASN 75 HB2 0.02 -0.04 0.03 -0.04 2.88 2.85 1qtyR1 ASN 75 HB3 0.03 0.00 0.00 -0.04 2.79 2.78 1qtyR1 ASN 75 HD21 0.01 0.03 -0.09 -0.04 7.03 6.93 1qtyR1 ASN 75 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1qtyR1 ILE 76 H 0.09 0.66 0.39 -0.55 8.25 8.84 1qtyR1 ILE 76 HA 0.04 0.14 0.91 -0.75 4.18 4.52 1qtyR1 ILE 76 HB 0.04 0.01 -0.16 -0.04 1.89 1.74 1qtyR1 ILE 76 HG12 0.04 0.01 -0.24 -0.04 1.49 1.26 1qtyR1 ILE 76 HG13 0.03 -0.02 0.08 -0.04 1.21 1.26 1qtyR1 ILE 76 HG23 0.10 0.03 -0.07 -0.04 0.93 0.95 1qtyR1 ILE 76 HD13 0.00 0.00 -0.04 -0.04 0.88 0.81 1qtyR1 THR 77 H 0.04 0.17 0.16 -0.55 8.28 8.11 1qtyR1 THR 77 HA 0.08 0.47 1.41 -0.75 4.39 5.59 1qtyR1 THR 77 HB 0.02 -0.05 0.08 -0.04 4.32 4.32 1qtyR1 THR 77 HG23 0.01 0.00 -0.34 -0.04 1.22 0.85 1qtyR1 MET 78 H 0.13 0.71 0.36 -0.55 8.47 9.12 1qtyR1 MET 78 HA 0.04 0.16 1.00 -0.75 4.52 4.97 1qtyR1 MET 78 HB2 0.13 -0.02 -0.06 -0.04 2.15 2.16 1qtyR1 MET 78 HB3 0.02 0.04 -0.02 -0.04 2.03 2.03 1qtyR1 MET 78 HG2 0.00 0.03 -0.13 -0.04 2.63 2.49 1qtyR1 MET 78 HG3 0.10 -0.09 -0.51 -0.04 2.56 2.02 1qtyR1 MET 78 HE3 -0.09 0.05 -0.05 -0.04 2.10 1.97 1qtyR1 GLN 79 H 0.03 0.15 0.15 -0.55 8.47 8.25 1qtyR1 GLN 79 HA 0.04 0.21 0.68 -0.75 4.36 4.53 1qtyR1 GLN 79 HB2 0.02 -0.05 0.20 -0.04 2.15 2.29 1qtyR1 GLN 79 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1qtyR1 GLN 79 HG2 0.03 0.02 -0.08 -0.04 2.40 2.33 1qtyR1 GLN 79 HG3 0.02 -0.00 -0.08 -0.04 2.39 2.30 1qtyR1 GLN 79 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1qtyR1 GLN 79 HE22 0.02 0.01 -0.05 -0.04 7.69 7.62 1qtyR1 ILE 80 H 0.06 0.59 0.42 -0.55 8.25 8.76 1qtyR1 ILE 80 HA 0.08 0.24 0.96 -0.75 4.18 4.71 1qtyR1 ILE 80 HB 0.08 -0.06 -0.01 -0.04 1.89 1.86 1qtyR1 ILE 80 HG12 0.10 0.06 -0.15 -0.04 1.49 1.46 1qtyR1 ILE 80 HG13 0.08 -0.02 -0.12 -0.04 1.21 1.10 1qtyR1 ILE 80 HG23 0.15 0.03 -0.18 -0.04 0.93 0.89 1qtyR1 ILE 80 HD13 0.03 0.05 -0.34 -0.04 0.88 0.58 1qtyR1 MET 81 H 0.13 0.59 0.29 -0.55 8.47 8.94 1qtyR1 MET 81 HA 0.14 0.20 1.00 -0.75 4.52 5.10 1qtyR1 MET 81 HB2 0.07 -0.04 0.00 -0.04 2.15 2.15 1qtyR1 MET 81 HB3 0.09 0.16 0.26 -0.04 2.03 2.49 1qtyR1 MET 81 HG2 0.05 -0.05 -0.33 -0.04 2.63 2.27 1qtyR1 MET 81 HG3 0.07 0.07 -0.24 -0.04 2.56 2.41 1qtyR1 MET 81 HE3 0.04 -0.01 -0.10 -0.04 2.10 1.99 1qtyR1 ARG 82 H 0.21 0.59 0.34 -0.55 8.46 9.06 1qtyR1 ARG 82 HA 0.06 0.23 0.88 -0.75 4.34 4.76 1qtyR1 ARG 82 HB2 0.46 -0.03 0.16 -0.04 1.90 2.44 1qtyR1 ARG 82 HB3 0.79 -0.02 -0.05 -0.04 1.80 2.48 1qtyR1 ARG 82 HG2 0.47 -0.01 -0.10 -0.04 1.67 1.99 1qtyR1 ARG 82 HG3 0.55 0.02 -0.36 -0.04 1.67 1.83 1qtyR1 ARG 82 HD2 0.22 0.00 -0.10 -0.04 3.22 3.30 1qtyR1 ARG 82 HD3 0.24 0.09 0.08 -0.04 3.22 3.60 1qtyR1 ILE 83 H -0.13 0.72 0.29 -0.55 8.25 8.58 1qtyR1 ILE 83 HA -0.17 0.17 1.09 -0.75 4.18 4.52 1qtyR1 ILE 83 HB -0.11 -0.02 0.17 -0.04 1.89 1.89 1qtyR1 ILE 83 HG12 -0.05 -0.01 -0.18 -0.04 1.49 1.20 1qtyR1 ILE 83 HG13 -0.02 -0.00 -0.34 -0.04 1.21 0.80 1qtyR1 ILE 83 HG23 -0.12 -0.00 -0.17 -0.04 0.93 0.59 1qtyR1 ILE 83 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 1qtyR1 LYS 84 H -0.34 0.36 0.14 -0.55 8.42 8.02 1qtyR1 LYS 84 HA -0.44 0.19 0.70 -0.75 4.32 4.02 1qtyR1 LYS 84 HB2 -0.62 -0.11 0.04 -0.04 1.87 1.14 1qtyR1 LYS 84 HB3 -0.30 0.26 0.21 -0.04 1.79 1.93 1qtyR1 LYS 84 HG2 -0.12 -0.05 -0.09 -0.04 1.46 1.16 1qtyR1 LYS 84 HG3 -0.14 0.14 -0.34 -0.04 1.46 1.07 1qtyR1 LYS 84 HD2 -0.21 -0.02 -0.05 -0.04 1.69 1.37 1qtyR1 LYS 84 HD3 -0.05 -0.07 -0.04 -0.04 1.68 1.47 1qtyR1 LYS 84 HE2 -0.02 0.06 -0.07 -0.04 2.99 2.92 1qtyR1 LYS 84 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 1qtyR1 PRO 85 HA -0.27 -0.13 0.33 -0.51 4.44 3.86 1qtyR1 PRO 85 HB2 -0.05 0.02 0.10 -0.04 2.28 2.31 1qtyR1 PRO 85 HB3 -0.22 -0.03 0.05 -0.04 2.02 1.77 1qtyR1 PRO 85 HG2 -0.06 0.06 0.05 -0.04 2.03 2.03 1qtyR1 PRO 85 HG3 -0.12 -0.02 0.05 -0.04 2.03 1.90 1qtyR1 PRO 85 HD2 -0.15 0.33 0.35 -0.04 3.68 4.17 1qtyR1 PRO 85 HD3 -0.18 0.51 0.42 -0.04 3.65 4.36 1qtyR1 HIS 86 H -0.29 0.03 0.14 -0.55 8.41 7.75 1qtyR1 HIS 86 HA -0.05 -0.07 0.33 -0.75 4.63 4.09 1qtyR1 HIS 86 HB2 -0.04 0.26 0.28 -0.04 3.26 3.73 1qtyR1 HIS 86 HB3 -0.03 -0.06 0.21 -0.04 3.20 3.28 1qtyR1 HIS 86 HD2 -0.03 0.09 -0.18 -0.04 6.97 6.82 1qtyR1 HIS 86 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 1qtyR1 GLN 87 H -0.08 0.09 -0.05 -0.55 8.47 7.89 1qtyR1 GLN 87 HA -0.04 -0.06 0.55 -0.75 4.36 4.06 1qtyR1 GLN 87 HB2 -0.03 0.17 -0.65 -0.04 2.15 1.60 1qtyR1 GLN 87 HB3 -0.11 0.05 0.02 -0.04 2.02 1.94 1qtyR1 GLN 87 HG2 -0.07 -0.08 -0.04 -0.04 2.40 2.17 1qtyR1 GLN 87 HG3 -0.03 -0.01 0.06 -0.04 2.39 2.37 1qtyR1 GLN 87 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1qtyR1 GLN 87 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 1qtyR1 GLY 88 H -0.07 0.04 0.09 -0.55 8.43 7.95 1qtyR1 GLY 88 HA2 -0.09 0.00 0.35 -0.51 4.01 3.76 1qtyR1 GLY 88 HA3 -0.14 0.00 0.33 -0.51 4.01 3.70 1qtyR1 GLN 89 H -0.18 0.16 0.14 -0.55 8.47 8.04 1qtyR1 GLN 89 HA -0.27 0.16 0.77 -0.75 4.36 4.27 1qtyR1 GLN 89 HB2 -0.05 -0.04 -0.05 -0.04 2.15 1.96 1qtyR1 GLN 89 HB3 -0.09 0.05 0.10 -0.04 2.02 2.03 1qtyR1 GLN 89 HG2 -0.08 -0.01 -0.18 -0.04 2.40 2.10 1qtyR1 GLN 89 HG3 -0.12 0.31 -1.15 -0.04 2.39 1.39 1qtyR1 GLN 89 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.85 1qtyR1 GLN 89 HE22 -0.06 0.02 -0.12 -0.04 7.69 7.49 1qtyR1 HIS 90 H 0.03 0.31 0.30 -0.55 8.41 8.50 1qtyR1 HIS 90 HA 0.02 0.24 1.14 -0.75 4.63 5.27 1qtyR1 HIS 90 HB2 0.04 0.06 -0.04 -0.04 3.26 3.28 1qtyR1 HIS 90 HB3 0.02 0.01 0.05 -0.04 3.20 3.24 1qtyR1 HIS 90 HD2 0.03 0.00 -0.05 -0.04 6.97 6.91 1qtyR1 HIS 90 HE1 0.18 0.01 -0.02 -0.04 7.75 7.88 1qtyR1 ILE 91 H 0.13 0.15 0.15 -0.55 8.25 8.13 1qtyR1 ILE 91 HA 0.10 0.22 0.77 -0.75 4.18 4.52 1qtyR1 ILE 91 HB 0.06 -0.05 0.19 -0.04 1.89 2.04 1qtyR1 ILE 91 HG12 0.06 -0.04 -0.07 -0.04 1.49 1.40 1qtyR1 ILE 91 HG13 0.04 -0.01 -0.03 -0.04 1.21 1.17 1qtyR1 ILE 91 HG23 0.04 0.00 -0.12 -0.04 0.93 0.80 1qtyR1 ILE 91 HD13 0.06 0.02 -0.26 -0.04 0.88 0.67 1qtyR1 GLY 92 H 0.10 0.55 0.39 -0.55 8.43 8.92 1qtyR1 GLY 92 HA2 -0.01 0.12 0.85 -0.51 4.01 4.46 1qtyR1 GLY 92 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 1qtyR1 GLU 93 H -0.01 0.15 0.14 -0.55 8.60 8.33 1qtyR1 GLU 93 HA 0.01 0.24 0.92 -0.75 4.29 4.70 1qtyR1 GLU 93 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.16 1qtyR1 GLU 93 HB3 -0.00 0.01 -0.08 -0.04 1.99 1.88 1qtyR1 GLU 93 HG2 0.01 0.03 -0.16 -0.04 2.34 2.18 1qtyR1 GLU 93 HG3 0.01 -0.00 -0.14 -0.04 2.34 2.16 1qtyR1 MET 94 H -0.00 0.73 0.33 -0.55 8.47 8.99 1qtyR1 MET 94 HA -0.16 0.15 0.94 -0.75 4.52 4.70 1qtyR1 MET 94 HB2 -0.08 0.06 0.09 -0.04 2.15 2.19 1qtyR1 MET 94 HB3 -0.67 0.04 -0.08 -0.04 2.03 1.28 1qtyR1 MET 94 HG2 -0.91 0.04 0.00 -0.04 2.63 1.73 1qtyR1 MET 94 HG3 -0.25 0.00 -0.10 -0.04 2.56 2.18 1qtyR1 MET 94 HE3 -1.01 0.00 -0.05 -0.04 2.10 1.00 1qtyR1 SER 95 H -0.19 0.20 0.21 -0.55 8.46 8.13 1qtyR1 SER 95 HA -0.01 0.29 1.04 -0.75 4.49 5.06 1qtyR1 SER 95 HB2 -0.02 -0.02 -0.07 -0.04 3.95 3.80 1qtyR1 SER 95 HB3 -0.03 -0.01 0.09 -0.04 3.93 3.93 1qtyR1 PHE 96 H 0.16 0.78 0.43 -0.55 8.34 9.15 1qtyR1 PHE 96 HA 0.07 0.19 0.95 -0.75 4.62 5.08 1qtyR1 PHE 96 HB2 -0.03 0.02 -0.00 -0.04 3.15 3.10 1qtyR1 PHE 96 HB3 -0.03 0.04 0.00 -0.04 3.06 3.04 1qtyR1 PHE 96 HD2 -0.05 0.04 -0.13 -0.04 7.28 7.09 1qtyR1 PHE 96 HE2 -0.22 -0.00 -0.13 -0.04 7.38 6.99 1qtyR1 PHE 96 HZ -0.40 -0.01 -0.12 -0.04 7.32 6.75 1qtyR1 LEU 97 H 0.19 0.17 0.17 -0.55 8.37 8.34 1qtyR1 LEU 97 HA 0.08 0.16 0.83 -0.75 4.35 4.67 1qtyR1 LEU 97 HB2 0.07 -0.00 0.09 -0.04 1.64 1.75 1qtyR1 LEU 97 HB3 0.08 -0.00 0.14 -0.04 1.64 1.81 1qtyR1 LEU 97 HG 0.14 0.07 -0.17 -0.04 1.64 1.64 1qtyR1 LEU 97 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 1qtyR1 LEU 97 HD23 0.13 -0.00 -0.04 -0.04 0.89 0.94 1qtyR1 GLN 98 H 0.07 0.69 0.46 -0.55 8.47 9.15 1qtyR1 GLN 98 HA -0.04 0.28 1.00 -0.75 4.36 4.84 1qtyR1 GLN 98 HB2 0.04 0.03 -0.06 -0.04 2.15 2.12 1qtyR1 GLN 98 HB3 0.03 0.01 -0.16 -0.04 2.02 1.86 1qtyR1 GLN 98 HG2 -0.02 0.00 0.03 -0.04 2.40 2.37 1qtyR1 GLN 98 HG3 0.02 -0.00 -0.25 -0.04 2.39 2.12 1qtyR1 GLN 98 HE21 -0.01 0.05 -0.03 -0.04 6.97 6.93 1qtyR1 GLN 98 HE22 -0.03 -0.12 0.07 -0.04 7.69 7.56 1qtyR1 HIS 99 H -0.01 0.73 0.21 -0.55 8.41 8.80 1qtyR1 HIS 99 HA 0.00 0.15 0.97 -0.75 4.63 5.00 1qtyR1 HIS 99 HB2 -0.02 -0.02 -0.07 -0.04 3.26 3.11 1qtyR1 HIS 99 HB3 -0.01 -0.00 -0.11 -0.04 3.20 3.03 1qtyR1 HIS 99 HD2 0.00 0.03 -0.44 -0.04 6.97 6.51 1qtyR1 HIS 99 HE1 -0.01 0.07 0.05 -0.04 7.75 7.82 1qtyR1 ASN 100 H 0.06 0.54 0.21 -0.55 8.53 8.79 1qtyR1 ASN 100 HA 0.04 0.16 0.67 -0.75 4.76 4.88 1qtyR1 ASN 100 HB2 0.03 -0.03 -0.15 -0.04 2.88 2.68 1qtyR1 ASN 100 HB3 0.03 -0.01 -0.03 -0.04 2.79 2.74 1qtyR1 ASN 100 HD21 0.02 -0.02 -0.15 -0.04 7.03 6.84 1qtyR1 ASN 100 HD22 0.02 -0.00 -0.08 -0.04 7.74 7.64 1qtyR1 LYS 101 H 0.02 0.27 0.12 -0.55 8.42 8.27 1qtyR1 LYS 101 HA 0.03 0.20 0.73 -0.75 4.32 4.53 1qtyR1 LYS 101 HB2 0.01 -0.05 -0.18 -0.04 1.87 1.61 1qtyR1 LYS 101 HB3 0.01 -0.07 -0.12 -0.04 1.79 1.56 1qtyR1 LYS 101 HG2 0.03 0.05 -0.01 -0.04 1.46 1.49 1qtyR1 LYS 101 HG3 0.03 0.08 0.14 -0.04 1.46 1.67 1qtyR1 LYS 101 HD2 0.02 -0.05 -0.10 -0.04 1.69 1.52 1qtyR1 LYS 101 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 1qtyR1 LYS 101 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1qtyR1 LYS 101 HE3 0.03 0.08 0.03 -0.04 2.99 3.09 1qtyR1 CYS 102 H 0.04 0.25 0.11 -0.55 8.50 8.35 1qtyR1 CYS 102 HA -0.03 0.26 0.92 -0.75 4.58 4.98 1qtyR1 CYS 102 HB2 0.03 0.04 -0.24 -0.04 2.97 2.76 1qtyR1 CYS 102 HB3 -0.02 -0.01 -0.21 -0.04 2.97 2.70 1qtyR1 GLU 103 H -0.03 0.52 0.28 -0.55 8.60 8.83 1qtyR1 GLU 103 HA 0.04 0.12 0.65 -0.75 4.29 4.35 1qtyR1 GLU 103 HB2 0.00 -0.04 -0.34 -0.04 2.09 1.67 1qtyR1 GLU 103 HB3 0.01 0.03 -0.24 -0.04 1.99 1.76 1qtyR1 GLU 103 HG2 0.05 -0.02 0.06 -0.04 2.34 2.39 1qtyR1 GLU 103 HG3 0.04 0.14 0.06 -0.04 2.34 2.54 1qtyR1 CYS 104 H 0.05 0.17 0.11 -0.55 8.50 8.29 1qtyR1 CYS 104 HA -0.03 0.12 0.54 -0.75 4.58 4.44 1qtyR1 CYS 104 HB2 0.09 0.01 0.16 -0.04 2.97 3.19 1qtyR1 CYS 104 HB3 0.03 -0.00 -0.05 -0.04 2.97 2.90 1qtyR1 ARG 105 H -0.01 0.54 0.33 -0.55 8.46 8.77 1qtyR1 ARG 105 HA 0.01 0.19 0.88 -0.75 4.34 4.66 1qtyR1 ARG 105 HB2 -0.01 0.01 -0.03 -0.04 1.90 1.84 1qtyR1 ARG 105 HB3 -0.00 0.06 0.08 -0.04 1.80 1.90 1qtyR1 ARG 105 HG2 -0.00 -0.05 -0.64 -0.04 1.67 0.94 1qtyR1 ARG 105 HG3 -0.01 -0.00 -0.15 -0.04 1.67 1.47 1qtyR1 ARG 105 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1qtyR1 ARG 105 HD3 0.01 0.15 -0.07 -0.04 3.22 3.27 1qtyR1 PRO 106 HA 0.01 0.28 0.64 -0.51 4.44 4.86 1qtyR1 PRO 106 HB2 0.00 0.07 0.07 -0.04 2.28 2.38 1qtyR1 PRO 106 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 1qtyR1 PRO 106 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1qtyR1 PRO 106 HG3 0.01 0.00 0.04 -0.04 2.03 2.05 1qtyR1 PRO 106 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 1qtyR1 PRO 106 HD3 0.01 0.12 0.24 -0.04 3.65 3.97 1qtyR1 LYS 107 H 0.00 0.64 0.28 -0.55 8.42 8.79 1qtyR1 LYS 107 HA -0.00 0.07 0.17 -0.75 4.32 3.80 1qtyR1 LYS 107 HB2 0.00 0.00 0.10 -0.04 1.87 1.93 1qtyR1 LYS 107 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.76 1qtyR1 LYS 107 HG2 -0.00 -0.06 -0.12 -0.04 1.46 1.23 1qtyR1 LYS 107 HG3 -0.00 0.10 -0.29 -0.04 1.46 1.23 1qtyR1 LYS 107 HD2 0.00 0.30 0.04 -0.04 1.69 1.99 1qtyR1 LYS 107 HD3 0.00 -0.10 0.01 -0.04 1.68 1.55 1qtyR1 LYS 107 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.86 1qtyR1 LYS 107 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.84