============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 4 1.000 -13.089 13.213 -7.102 -99.200 -91.000 HIS 8 0.900 -17.636 15.750 -0.063 -99.200 -91.000 TYR 15 0.840 -18.836 23.940 3.756 -99.200 -91.000 HIS 18 0.900 -8.466 30.277 0.592 -99.200 -91.000 HIS 22 0.900 -5.290 25.828 -8.530 -99.200 -91.000 PHE 33 1.000 -12.158 31.773 -1.163 -99.200 -91.000 PHE 37 1.000 -26.175 28.743 -1.494 -99.200 -91.000 HIS 51 0.900 -30.356 27.781 -16.072 -99.200 -91.000 HIS 55 0.900 -29.079 32.640 -16.121 -99.200 -91.000 PHE 59 1.000 -27.922 41.402 -13.580 -99.200 -91.000 HIS 64 0.900 -23.403 44.058 -3.961 -99.200 -91.000 TYR 68 0.840 -14.703 43.208 -0.772 -99.200 -91.000 HIS 70 0.900 -8.557 42.419 -0.889 -99.200 -91.000 PHE 71 1.000 -12.144 39.855 -3.381 -99.200 -91.000 TYR 85 0.840 -24.413 27.946 -7.047 -99.200 -91.000 TYR 86 0.840 -15.591 23.679 -6.421 -99.200 -91.000 HIS 129 0.900 -33.369 30.432 -15.639 -99.200 -91.000 PHE 140 1.000 -30.330 26.699 4.331 -99.200 -91.000 TRP 141 1.040 -25.034 32.481 2.220 -99.200 -91.000 TRP6 141 1.020 -23.511 30.695 1.926 -99.200 -91.000 PHE 153 1.000 -14.041 20.292 8.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqtA1 VAL 4 HA -0.55 -0.02 0.16 -0.75 4.13 2.97 2fqtA1 VAL 4 HB -0.09 0.02 0.04 -0.04 2.12 2.05 2fqtA1 VAL 4 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.79 2fqtA1 VAL 4 HG23 0.04 0.01 -0.02 -0.04 0.95 0.93 2fqtA1 GLU 5 H -0.08 0.27 0.09 -0.55 8.60 8.33 2fqtA1 GLU 5 HA 0.02 0.08 0.35 -0.75 4.29 3.99 2fqtA1 GLU 5 HB2 -0.01 0.03 0.14 -0.04 2.09 2.22 2fqtA1 GLU 5 HB3 0.02 -0.08 0.07 -0.04 1.99 1.97 2fqtA1 GLU 5 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 2fqtA1 GLU 5 HG3 0.01 0.22 0.07 -0.04 2.34 2.61 2fqtA1 SER 6 H -0.01 0.12 -0.17 -0.55 8.46 7.85 2fqtA1 SER 6 HA 0.20 0.07 0.34 -0.75 4.49 4.35 2fqtA1 SER 6 HB2 0.24 -0.01 0.04 -0.04 3.95 4.18 2fqtA1 SER 6 HB3 0.11 0.01 -0.01 -0.04 3.93 4.00 2fqtA1 PHE 7 H 0.05 0.17 -0.38 -0.55 8.34 7.64 2fqtA1 PHE 7 HA 0.09 0.03 0.39 -0.75 4.62 4.38 2fqtA1 PHE 7 HB2 0.05 0.20 0.06 -0.04 3.15 3.42 2fqtA1 PHE 7 HB3 0.04 -0.02 0.06 -0.04 3.06 3.10 2fqtA1 PHE 7 HD2 0.05 -0.02 -0.09 -0.04 7.28 7.18 2fqtA1 PHE 7 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.32 2fqtA1 PHE 7 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.27 2fqtA1 GLU 8 H 0.18 0.39 -0.45 -0.55 8.60 8.17 2fqtA1 GLU 8 HA 0.14 0.11 0.67 -0.75 4.29 4.46 2fqtA1 GLU 8 HB2 0.08 0.10 0.07 -0.04 2.09 2.31 2fqtA1 GLU 8 HB3 0.07 -0.07 0.12 -0.04 1.99 2.07 2fqtA1 GLU 8 HG2 0.10 0.19 -0.07 -0.04 2.34 2.52 2fqtA1 GLU 8 HG3 0.06 -0.06 -0.04 -0.04 2.34 2.25 2fqtA1 LEU 9 H 0.22 0.37 -0.29 -0.55 8.37 8.13 2fqtA1 LEU 9 HA 0.11 0.04 0.57 -0.75 4.35 4.32 2fqtA1 LEU 9 HB2 0.06 -0.02 0.04 -0.04 1.64 1.68 2fqtA1 LEU 9 HB3 0.06 0.16 0.13 -0.04 1.64 1.95 2fqtA1 LEU 9 HG -0.20 -0.03 -0.58 -0.04 1.64 0.78 2fqtA1 LEU 9 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 2fqtA1 LEU 9 HD23 -0.32 -0.01 -0.10 -0.04 0.89 0.42 2fqtA1 ASP 10 H 0.16 0.16 0.10 -0.55 8.40 8.28 2fqtA1 ASP 10 HA 0.17 0.14 0.57 -0.75 4.63 4.75 2fqtA1 ASP 10 HB2 0.09 0.10 0.13 -0.04 2.71 2.99 2fqtA1 ASP 10 HB3 0.18 -0.01 0.23 -0.04 2.70 3.06 2fqtA1 HIS 11 H 0.41 0.38 0.17 -0.55 8.41 8.82 2fqtA1 HIS 11 HA 0.09 0.06 0.33 -0.75 4.63 4.35 2fqtA1 HIS 11 HB2 0.06 0.00 0.06 -0.04 3.26 3.35 2fqtA1 HIS 11 HB3 0.07 0.00 0.04 -0.04 3.20 3.27 2fqtA1 HIS 11 HD2 0.08 -0.05 -0.00 -0.04 6.97 6.95 2fqtA1 HIS 11 HE1 0.16 0.39 0.10 -0.04 7.75 8.35 2fqtA1 ASN 12 H 0.15 -0.00 -0.35 -0.55 8.53 7.78 2fqtA1 ASN 12 HA 0.10 0.19 0.54 -0.75 4.76 4.83 2fqtA1 ASN 12 HB2 0.08 -0.05 -0.01 -0.04 2.88 2.86 2fqtA1 ASN 12 HB3 0.06 0.05 0.02 -0.04 2.79 2.88 2fqtA1 ASN 12 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 2fqtA1 ASN 12 HD22 0.06 -0.01 -0.00 -0.04 7.74 7.75 2fqtA1 ALA 13 H 0.14 0.16 -0.27 -0.55 8.40 7.89 2fqtA1 ALA 13 HA 0.12 0.18 0.70 -0.75 4.34 4.59 2fqtA1 ALA 13 HB3 0.20 -0.02 0.06 -0.04 1.41 1.62 2fqtA1 VAL 14 H 0.06 0.09 -0.16 -0.55 8.24 7.68 2fqtA1 VAL 14 HA -0.36 0.10 0.51 -0.75 4.13 3.63 2fqtA1 VAL 14 HB -0.27 0.05 0.03 -0.04 2.12 1.89 2fqtA1 VAL 14 HG13 -0.41 0.01 -0.07 -0.04 0.97 0.45 2fqtA1 VAL 14 HG23 0.10 0.00 -0.12 -0.04 0.95 0.89 2fqtA1 VAL 15 H -0.12 0.60 0.12 -0.55 8.24 8.29 2fqtA1 VAL 15 HA 0.06 0.11 0.73 -0.75 4.13 4.27 2fqtA1 VAL 15 HB -0.00 -0.08 -0.02 -0.04 2.12 1.98 2fqtA1 VAL 15 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 2fqtA1 VAL 15 HG23 0.04 0.01 -0.35 -0.04 0.95 0.61 2fqtA1 ALA 16 H 0.12 0.06 -0.08 -0.55 8.40 7.94 2fqtA1 ALA 16 HA 0.07 0.04 0.25 -0.75 4.34 3.96 2fqtA1 ALA 16 HB3 0.02 -0.01 -0.35 -0.04 1.41 1.03 2fqtA1 PRO 17 HA -0.15 0.20 0.40 -0.51 4.44 4.38 2fqtA1 PRO 17 HB2 -0.87 -0.05 0.02 -0.04 2.28 1.34 2fqtA1 PRO 17 HB3 -0.38 -0.01 0.21 -0.04 2.02 1.80 2fqtA1 PRO 17 HG2 -0.83 0.02 0.05 -0.04 2.03 1.22 2fqtA1 PRO 17 HG3 0.01 0.20 0.08 -0.04 2.03 2.28 2fqtA1 PRO 17 HD2 -0.35 0.01 0.27 -0.04 3.68 3.57 2fqtA1 PRO 17 HD3 -0.12 0.11 0.23 -0.04 3.65 3.83 2fqtA1 TYR 18 H -0.34 0.45 0.35 -0.55 8.29 8.21 2fqtA1 TYR 18 HA -0.22 0.15 0.62 -0.75 4.56 4.36 2fqtA1 TYR 18 HB2 -0.09 0.00 -0.04 -0.04 3.06 2.88 2fqtA1 TYR 18 HB3 -0.13 0.37 -0.20 -0.04 2.98 2.98 2fqtA1 TYR 18 HD2 -0.06 0.10 -0.66 -0.04 7.15 6.49 2fqtA1 TYR 18 HE2 -0.08 -0.04 -0.12 -0.04 6.85 6.57 2fqtA1 VAL 19 H 0.19 0.72 0.23 -0.55 8.24 8.84 2fqtA1 VAL 19 HA 0.28 0.16 0.92 -0.75 4.13 4.74 2fqtA1 VAL 19 HB 0.14 0.02 0.06 -0.04 2.12 2.29 2fqtA1 VAL 19 HG13 0.12 -0.04 -0.20 -0.04 0.97 0.81 2fqtA1 VAL 19 HG23 0.32 -0.01 -0.18 -0.04 0.95 1.04 2fqtA1 ARG 20 H 0.33 0.57 0.22 -0.55 8.46 9.03 2fqtA1 ARG 20 HA 0.14 0.18 0.98 -0.75 4.34 4.88 2fqtA1 ARG 20 HB2 -0.07 0.06 -0.07 -0.04 1.90 1.78 2fqtA1 ARG 20 HB3 0.24 -0.04 0.16 -0.04 1.80 2.12 2fqtA1 ARG 20 HG2 0.05 -0.03 -0.45 -0.04 1.67 1.21 2fqtA1 ARG 20 HG3 -0.03 0.03 -0.05 -0.04 1.67 1.57 2fqtA1 ARG 20 HD2 -0.06 0.03 -0.09 -0.04 3.22 3.06 2fqtA1 ARG 20 HD3 -0.34 0.03 -0.07 -0.04 3.22 2.80 2fqtA1 HIS 21 H 0.21 0.21 0.14 -0.55 8.41 8.42 2fqtA1 HIS 21 HA -0.51 0.12 0.68 -0.75 4.63 4.17 2fqtA1 HIS 21 HB2 0.12 -0.08 0.12 -0.04 3.26 3.38 2fqtA1 HIS 21 HB3 -0.04 0.02 0.24 -0.04 3.20 3.37 2fqtA1 HIS 21 HD2 -0.70 0.15 0.09 -0.04 6.97 6.46 2fqtA1 HIS 21 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.68 2fqtA1 CYS 22 H -0.01 0.33 0.37 -0.55 8.50 8.64 2fqtA1 CYS 22 HA -0.01 0.22 0.85 -0.75 4.58 4.89 2fqtA1 CYS 22 HB2 0.10 -0.03 -0.01 -0.04 2.97 2.99 2fqtA1 CYS 22 HB3 0.10 -0.02 -0.08 -0.04 2.97 2.93 2fqtA1 GLY 23 H -0.04 0.38 0.23 -0.55 8.43 8.45 2fqtA1 GLY 23 HA2 -0.13 0.17 0.68 -0.51 4.01 4.22 2fqtA1 GLY 23 HA3 -0.01 0.00 0.30 -0.51 4.01 3.79 2fqtA1 VAL 24 H -0.29 0.31 0.23 -0.55 8.24 7.95 2fqtA1 VAL 24 HA 0.01 0.34 0.94 -0.75 4.13 4.67 2fqtA1 VAL 24 HB -0.09 0.01 -0.08 -0.04 2.12 1.93 2fqtA1 VAL 24 HG13 -0.13 -0.01 -0.02 -0.04 0.97 0.76 2fqtA1 VAL 24 HG23 0.01 0.01 -0.07 -0.04 0.95 0.85 2fqtA1 HIS 25 H 0.10 0.59 0.38 -0.55 8.41 8.94 2fqtA1 HIS 25 HA -0.01 0.14 0.95 -0.75 4.63 4.95 2fqtA1 HIS 25 HB2 -0.00 -0.04 0.04 -0.04 3.26 3.22 2fqtA1 HIS 25 HB3 -0.01 0.07 0.02 -0.04 3.20 3.24 2fqtA1 HIS 25 HD2 -0.02 0.05 -0.32 -0.04 6.97 6.64 2fqtA1 HIS 25 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.63 2fqtA1 LYS 26 H 0.05 0.13 0.17 -0.55 8.42 8.21 2fqtA1 LYS 26 HA 0.04 0.21 0.64 -0.75 4.32 4.45 2fqtA1 LYS 26 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 2fqtA1 LYS 26 HB3 0.03 -0.05 0.14 -0.04 1.79 1.86 2fqtA1 LYS 26 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.34 2fqtA1 LYS 26 HG3 0.02 0.09 -0.24 -0.04 1.46 1.29 2fqtA1 LYS 26 HD2 0.02 0.15 -0.01 -0.04 1.69 1.81 2fqtA1 LYS 26 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.55 2fqtA1 LYS 26 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 2fqtA1 LYS 26 HE3 0.02 0.05 -0.23 -0.04 2.99 2.79 2fqtA1 VAL 27 H 0.04 0.63 0.07 -0.55 8.24 8.43 2fqtA1 VAL 27 HA 0.03 0.12 0.79 -0.75 4.13 4.31 2fqtA1 VAL 27 HB 0.04 -0.09 -0.12 -0.04 2.12 1.90 2fqtA1 VAL 27 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 2fqtA1 VAL 27 HG23 0.04 0.04 -0.36 -0.04 0.95 0.64 2fqtA1 GLY 28 H 0.02 0.14 0.09 -0.55 8.43 8.12 2fqtA1 GLY 28 HA2 0.01 0.06 0.34 -0.51 4.01 3.92 2fqtA1 GLY 28 HA3 0.02 0.02 0.52 -0.51 4.01 4.05 2fqtA1 THR 29 H 0.02 0.09 0.21 -0.55 8.28 8.04 2fqtA1 THR 29 HA 0.01 0.22 0.77 -0.75 4.39 4.65 2fqtA1 THR 29 HB 0.01 0.04 0.10 -0.04 4.32 4.43 2fqtA1 THR 29 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.18 2fqtA1 ASP 30 H 0.02 -0.03 0.10 -0.55 8.40 7.94 2fqtA1 ASP 30 HA 0.02 0.27 0.89 -0.75 4.63 5.05 2fqtA1 ASP 30 HB2 0.02 0.02 0.18 -0.04 2.71 2.90 2fqtA1 ASP 30 HB3 0.02 0.03 -0.09 -0.04 2.70 2.61 2fqtA1 GLY 31 H 0.03 0.29 0.10 -0.55 8.43 8.30 2fqtA1 GLY 31 HA2 0.04 0.18 0.97 -0.51 4.01 4.70 2fqtA1 GLY 31 HA3 0.04 -0.00 0.38 -0.51 4.01 3.92 2fqtA1 VAL 32 H 0.06 0.21 0.30 -0.55 8.24 8.26 2fqtA1 VAL 32 HA 0.06 0.28 0.82 -0.75 4.13 4.53 2fqtA1 VAL 32 HB 0.06 0.01 0.00 -0.04 2.12 2.15 2fqtA1 VAL 32 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.70 2fqtA1 VAL 32 HG23 0.07 0.01 -0.15 -0.04 0.95 0.84 2fqtA1 VAL 33 H 0.10 0.54 0.37 -0.55 8.24 8.69 2fqtA1 VAL 33 HA 0.08 0.28 1.13 -0.75 4.13 4.87 2fqtA1 VAL 33 HB 0.09 -0.06 0.09 -0.04 2.12 2.20 2fqtA1 VAL 33 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 2fqtA1 VAL 33 HG23 0.04 -0.02 -0.13 -0.04 0.95 0.80 2fqtA1 ASN 34 H 0.10 0.64 0.36 -0.55 8.53 9.09 2fqtA1 ASN 34 HA 0.09 0.24 1.16 -0.75 4.76 5.49 2fqtA1 ASN 34 HB2 0.11 0.08 0.12 -0.04 2.88 3.15 2fqtA1 ASN 34 HB3 -0.12 -0.03 0.04 -0.04 2.79 2.64 2fqtA1 ASN 34 HD21 0.10 -0.11 -0.13 -0.04 7.03 6.86 2fqtA1 ASN 34 HD22 0.10 0.62 0.03 -0.04 7.74 8.45 2fqtA1 LYS 35 H -0.03 0.69 0.36 -0.55 8.42 8.89 2fqtA1 LYS 35 HA 0.14 0.36 1.19 -0.75 4.32 5.26 2fqtA1 LYS 35 HB2 0.09 0.01 -0.11 -0.04 1.87 1.82 2fqtA1 LYS 35 HB3 0.09 -0.09 0.06 -0.04 1.79 1.81 2fqtA1 LYS 35 HG2 0.31 -0.04 -0.31 -0.04 1.46 1.38 2fqtA1 LYS 35 HG3 0.22 0.03 -0.06 -0.04 1.46 1.61 2fqtA1 LYS 35 HD2 0.06 -0.02 -0.15 -0.04 1.69 1.53 2fqtA1 LYS 35 HD3 -0.31 -0.02 -0.13 -0.04 1.68 1.19 2fqtA1 LYS 35 HE2 -0.11 0.01 -0.12 -0.04 2.99 2.72 2fqtA1 LYS 35 HE3 -0.01 0.01 -0.13 -0.04 2.99 2.81 2fqtA1 PHE 36 H 0.33 0.64 0.41 -0.55 8.34 9.17 2fqtA1 PHE 36 HA 0.14 0.17 1.20 -0.75 4.62 5.37 2fqtA1 PHE 36 HB2 0.01 -0.02 0.06 -0.04 3.15 3.17 2fqtA1 PHE 36 HB3 0.03 0.01 -0.11 -0.04 3.06 2.95 2fqtA1 PHE 36 HD2 -0.05 0.05 -0.29 -0.04 7.28 6.95 2fqtA1 PHE 36 HE2 -0.33 -0.03 -0.22 -0.04 7.38 6.76 2fqtA1 PHE 36 HZ -0.64 0.20 -0.26 -0.04 7.32 6.58 2fqtA1 ASP 37 H 0.21 0.78 0.37 -0.55 8.40 9.22 2fqtA1 ASP 37 HA -0.20 0.13 0.79 -0.75 4.63 4.60 2fqtA1 ASP 37 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 2fqtA1 ASP 37 HB3 0.16 0.03 0.23 -0.04 2.70 3.08 2fqtA1 ILE 38 H 0.01 0.80 0.32 -0.55 8.25 8.83 2fqtA1 ILE 38 HA 0.12 0.19 0.83 -0.75 4.18 4.56 2fqtA1 ILE 38 HB 0.14 -0.13 0.24 -0.04 1.89 2.10 2fqtA1 ILE 38 HG12 0.09 0.07 -0.12 -0.04 1.49 1.49 2fqtA1 ILE 38 HG13 -0.03 -0.01 -0.11 -0.04 1.21 1.02 2fqtA1 ILE 38 HG23 -0.31 0.01 -0.10 -0.04 0.93 0.49 2fqtA1 ILE 38 HD13 0.05 -0.00 -0.23 -0.04 0.88 0.66 2fqtA1 ARG 39 H -0.18 0.62 0.23 -0.55 8.46 8.58 2fqtA1 ARG 39 HA 0.03 0.03 0.86 -0.75 4.34 4.50 2fqtA1 ARG 39 HB2 -0.70 -0.06 -0.07 -0.04 1.90 1.03 2fqtA1 ARG 39 HB3 -1.42 -0.02 0.12 -0.04 1.80 0.43 2fqtA1 ARG 39 HG2 -0.25 -0.01 -0.10 -0.04 1.67 1.28 2fqtA1 ARG 39 HG3 -0.11 0.16 -0.21 -0.04 1.67 1.46 2fqtA1 ARG 39 HD2 0.03 0.05 -0.06 -0.04 3.22 3.19 2fqtA1 ARG 39 HD3 -0.02 -0.06 -0.22 -0.04 3.22 2.88 2fqtA1 PHE 40 H 0.43 0.40 0.48 -0.55 8.34 9.10 2fqtA1 PHE 40 HA 0.45 0.12 0.72 -0.75 4.62 5.16 2fqtA1 PHE 40 HB2 0.16 -0.01 0.08 -0.04 3.15 3.35 2fqtA1 PHE 40 HB3 0.29 -0.01 -0.07 -0.04 3.06 3.23 2fqtA1 PHE 40 HD2 0.28 0.04 -0.05 -0.04 7.28 7.51 2fqtA1 PHE 40 HE2 -0.10 0.00 -0.16 -0.04 7.38 7.08 2fqtA1 PHE 40 HZ -0.48 -0.01 -0.10 -0.04 7.32 6.69 2fqtA1 CYS 41 H 0.23 0.41 0.25 -0.55 8.50 8.84 2fqtA1 CYS 41 HA 0.17 0.21 0.79 -0.75 4.58 5.00 2fqtA1 CYS 41 HB2 0.07 -0.05 0.03 -0.04 2.97 2.98 2fqtA1 CYS 41 HB3 0.05 0.06 -0.24 -0.04 2.97 2.80 2fqtA1 GLN 42 H 0.08 0.11 0.08 -0.55 8.47 8.20 2fqtA1 GLN 42 HA 0.09 0.12 0.48 -0.75 4.36 4.30 2fqtA1 GLN 42 HB2 0.09 0.05 0.08 -0.04 2.15 2.33 2fqtA1 GLN 42 HB3 0.06 -0.14 0.11 -0.04 2.02 2.02 2fqtA1 GLN 42 HG2 0.06 -0.01 -0.02 -0.04 2.40 2.39 2fqtA1 GLN 42 HG3 0.07 0.13 -0.15 -0.04 2.39 2.40 2fqtA1 GLN 42 HE21 0.08 0.41 -0.12 -0.04 6.97 7.30 2fqtA1 GLN 42 HE22 0.08 0.04 -0.02 -0.04 7.69 7.75 2fqtA1 PRO 43 HA 0.10 -0.07 0.40 -0.51 4.44 4.36 2fqtA1 PRO 43 HB2 0.17 0.21 0.11 -0.04 2.28 2.72 2fqtA1 PRO 43 HB3 0.25 -0.07 0.06 -0.04 2.02 2.22 2fqtA1 PRO 43 HG2 0.15 0.03 0.09 -0.04 2.03 2.25 2fqtA1 PRO 43 HG3 0.17 -0.04 0.08 -0.04 2.03 2.20 2fqtA1 PRO 43 HD2 0.11 0.18 0.16 -0.04 3.68 4.10 2fqtA1 PRO 43 HD3 0.10 0.27 0.30 -0.04 3.65 4.29 2fqtA1 ASN 44 H 0.05 0.11 0.16 -0.55 8.53 8.30 2fqtA1 ASN 44 HA 0.02 -0.02 0.29 -0.75 4.76 4.30 2fqtA1 ASN 44 HB2 0.04 0.24 -0.09 -0.04 2.88 3.03 2fqtA1 ASN 44 HB3 0.02 -0.02 0.16 -0.04 2.79 2.90 2fqtA1 ASN 44 HD21 -0.01 -0.04 -0.11 -0.04 7.03 6.82 2fqtA1 ASN 44 HD22 0.06 0.14 -0.33 -0.04 7.74 7.56 2fqtA1 LYS 45 H 0.04 0.39 -0.24 -0.55 8.42 8.05 2fqtA1 LYS 45 HA 0.02 0.14 0.88 -0.75 4.32 4.61 2fqtA1 LYS 45 HB2 0.04 0.02 -0.01 -0.04 1.87 1.88 2fqtA1 LYS 45 HB3 0.03 -0.07 -0.01 -0.04 1.79 1.70 2fqtA1 LYS 45 HG2 0.04 0.20 -0.34 -0.04 1.46 1.32 2fqtA1 LYS 45 HG3 0.04 -0.03 -0.08 -0.04 1.46 1.35 2fqtA1 LYS 45 HD2 0.03 -0.08 0.02 -0.04 1.69 1.61 2fqtA1 LYS 45 HD3 0.02 0.15 0.09 -0.04 1.68 1.90 2fqtA1 LYS 45 HE2 0.02 -0.07 0.00 -0.04 2.99 2.90 2fqtA1 LYS 45 HE3 0.03 0.04 -0.07 -0.04 2.99 2.95 2fqtA1 GLN 46 H 0.03 0.53 0.23 -0.55 8.47 8.71 2fqtA1 GLN 46 HA -0.00 0.16 0.72 -0.75 4.36 4.49 2fqtA1 GLN 46 HB2 0.01 -0.14 0.03 -0.04 2.15 2.01 2fqtA1 GLN 46 HB3 -0.03 0.00 0.03 -0.04 2.02 1.97 2fqtA1 GLN 46 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.28 2fqtA1 GLN 46 HG3 -0.01 0.16 0.02 -0.04 2.39 2.52 2fqtA1 GLN 46 HE21 0.02 0.00 -0.09 -0.04 6.97 6.87 2fqtA1 GLN 46 HE22 0.01 0.08 -0.10 -0.04 7.69 7.64 2fqtA1 ALA 47 H -0.02 0.29 0.17 -0.55 8.40 8.29 2fqtA1 ALA 47 HA -0.00 0.14 0.63 -0.75 4.34 4.35 2fqtA1 ALA 47 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 2fqtA1 MET 48 H -0.03 0.73 0.32 -0.55 8.47 8.93 2fqtA1 MET 48 HA -0.04 0.09 0.72 -0.75 4.52 4.53 2fqtA1 MET 48 HB2 -0.07 0.05 0.06 -0.04 2.15 2.15 2fqtA1 MET 48 HB3 -0.05 -0.08 -0.01 -0.04 2.03 1.84 2fqtA1 MET 48 HG2 -0.04 0.01 -0.05 -0.04 2.63 2.50 2fqtA1 MET 48 HG3 -0.02 0.03 -0.05 -0.04 2.56 2.48 2fqtA1 MET 48 HE3 -0.19 0.02 -0.26 -0.04 2.10 1.63 2fqtA1 LYS 49 H -0.03 0.08 0.17 -0.55 8.42 8.08 2fqtA1 LYS 49 HA -0.03 0.26 0.59 -0.75 4.32 4.38 2fqtA1 LYS 49 HB2 -0.02 -0.12 0.13 -0.04 1.87 1.82 2fqtA1 LYS 49 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.77 2fqtA1 LYS 49 HG2 -0.02 0.10 0.02 -0.04 1.46 1.52 2fqtA1 LYS 49 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 2fqtA1 LYS 49 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 2fqtA1 LYS 49 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 2fqtA1 LYS 49 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 2fqtA1 LYS 49 HE3 -0.01 0.04 0.01 -0.04 2.99 2.98 2fqtA1 PRO 50 HA -0.04 0.09 0.38 -0.51 4.44 4.36 2fqtA1 PRO 50 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.27 2fqtA1 PRO 50 HB3 -0.05 0.08 0.07 -0.04 2.02 2.08 2fqtA1 PRO 50 HG2 -0.03 0.08 0.09 -0.04 2.03 2.12 2fqtA1 PRO 50 HG3 -0.04 0.11 0.10 -0.04 2.03 2.16 2fqtA1 PRO 50 HD2 -0.02 0.08 0.20 -0.04 3.68 3.89 2fqtA1 PRO 50 HD3 -0.03 0.25 0.26 -0.04 3.65 4.09 2fqtA1 ASP 51 H -0.02 0.14 -0.23 -0.55 8.40 7.74 2fqtA1 ASP 51 HA -0.02 0.29 0.29 -0.75 4.63 4.43 2fqtA1 ASP 51 HB2 -0.01 -0.06 -0.47 -0.04 2.71 2.12 2fqtA1 ASP 51 HB3 -0.02 0.05 -0.14 -0.04 2.70 2.54 2fqtA1 THR 52 H -0.01 0.18 -0.28 -0.55 8.28 7.63 2fqtA1 THR 52 HA 0.00 0.06 0.48 -0.75 4.39 4.18 2fqtA1 THR 52 HB -0.02 0.12 0.12 -0.04 4.32 4.50 2fqtA1 THR 52 HG23 -0.02 0.02 -0.33 -0.04 1.22 0.85 2fqtA1 ILE 53 H -0.01 0.53 -0.15 -0.55 8.25 8.07 2fqtA1 ILE 53 HA 0.06 0.03 0.30 -0.75 4.18 3.81 2fqtA1 ILE 53 HB -0.02 0.12 0.07 -0.04 1.89 2.02 2fqtA1 ILE 53 HG12 -0.13 -0.04 -0.08 -0.04 1.49 1.20 2fqtA1 ILE 53 HG13 -0.05 0.06 -0.22 -0.04 1.21 0.96 2fqtA1 ILE 53 HG23 -0.11 0.00 -0.15 -0.04 0.93 0.63 2fqtA1 ILE 53 HD13 -0.09 0.02 -0.13 -0.04 0.88 0.64 2fqtA1 HIS 54 H 0.08 0.53 -0.18 -0.55 8.41 8.30 2fqtA1 HIS 54 HA 0.03 0.03 0.43 -0.75 4.63 4.37 2fqtA1 HIS 54 HB2 -0.13 0.04 0.16 -0.04 3.26 3.29 2fqtA1 HIS 54 HB3 -0.26 0.13 0.21 -0.04 3.20 3.24 2fqtA1 HIS 54 HD2 0.14 -0.05 0.10 -0.04 6.97 7.11 2fqtA1 HIS 54 HE1 -0.16 -0.09 -0.17 -0.04 7.75 7.28 2fqtA1 THR 55 H 0.03 0.45 -0.12 -0.55 8.28 8.09 2fqtA1 THR 55 HA -0.01 0.09 0.49 -0.75 4.39 4.20 2fqtA1 THR 55 HB 0.03 0.12 0.14 -0.04 4.32 4.56 2fqtA1 THR 55 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.97 2fqtA1 LEU 56 H 0.05 0.64 -0.09 -0.55 8.37 8.42 2fqtA1 LEU 56 HA -0.02 0.00 0.38 -0.75 4.35 3.96 2fqtA1 LEU 56 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.66 2fqtA1 LEU 56 HB3 0.06 0.10 0.07 -0.04 1.64 1.82 2fqtA1 LEU 56 HG -0.45 -0.01 -0.16 -0.04 1.64 0.98 2fqtA1 LEU 56 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.80 2fqtA1 LEU 56 HD23 -0.40 -0.00 -0.09 -0.04 0.89 0.36 2fqtA1 GLU 57 H 0.16 0.44 -0.40 -0.55 8.60 8.26 2fqtA1 GLU 57 HA 0.03 -0.01 0.40 -0.75 4.29 3.95 2fqtA1 GLU 57 HB2 0.35 0.01 0.12 -0.04 2.09 2.53 2fqtA1 GLU 57 HB3 0.32 0.19 0.23 -0.04 1.99 2.70 2fqtA1 GLU 57 HG2 0.19 -0.00 -0.23 -0.04 2.34 2.25 2fqtA1 GLU 57 HG3 0.20 0.00 0.06 -0.04 2.34 2.56 2fqtA1 HIS 58 H 0.30 0.49 -0.06 -0.55 8.41 8.60 2fqtA1 HIS 58 HA 0.06 0.01 0.41 -0.75 4.63 4.35 2fqtA1 HIS 58 HB2 -0.01 0.07 0.23 -0.04 3.26 3.51 2fqtA1 HIS 58 HB3 -0.07 0.02 0.01 -0.04 3.20 3.12 2fqtA1 HIS 58 HD2 0.19 0.02 0.08 -0.04 6.97 7.21 2fqtA1 HIS 58 HE1 0.05 0.11 -0.08 -0.04 7.75 7.78 2fqtA1 LEU 59 H 0.09 0.60 -0.12 -0.55 8.37 8.39 2fqtA1 LEU 59 HA 0.13 0.01 0.42 -0.75 4.35 4.16 2fqtA1 LEU 59 HB2 0.01 0.05 0.12 -0.04 1.64 1.78 2fqtA1 LEU 59 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.59 2fqtA1 LEU 59 HG 0.01 0.16 0.03 -0.04 1.64 1.80 2fqtA1 LEU 59 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.76 2fqtA1 LEU 59 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 2fqtA1 LEU 60 H -0.03 0.67 -0.09 -0.55 8.37 8.37 2fqtA1 LEU 60 HA -0.03 -0.01 0.44 -0.75 4.35 3.99 2fqtA1 LEU 60 HB2 -0.17 0.13 0.15 -0.04 1.64 1.72 2fqtA1 LEU 60 HB3 -0.14 -0.07 -0.02 -0.04 1.64 1.36 2fqtA1 LEU 60 HG -0.20 0.12 0.06 -0.04 1.64 1.58 2fqtA1 LEU 60 HD13 -0.61 -0.02 -0.10 -0.04 0.93 0.16 2fqtA1 LEU 60 HD23 -0.16 -0.02 -0.05 -0.04 0.89 0.62 2fqtA1 ALA 61 H 0.03 0.63 -0.07 -0.55 8.40 8.44 2fqtA1 ALA 61 HA 0.02 -0.03 0.40 -0.75 4.34 3.97 2fqtA1 ALA 61 HB3 0.03 0.02 0.11 -0.04 1.41 1.54 2fqtA1 PHE 62 H 0.19 0.54 -0.18 -0.55 8.34 8.34 2fqtA1 PHE 62 HA -0.02 0.01 0.47 -0.75 4.62 4.33 2fqtA1 PHE 62 HB2 -0.01 0.04 0.14 -0.04 3.15 3.27 2fqtA1 PHE 62 HB3 0.00 0.08 0.19 -0.04 3.06 3.29 2fqtA1 PHE 62 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.25 2fqtA1 PHE 62 HE2 -0.01 -0.02 -0.00 -0.04 7.38 7.31 2fqtA1 PHE 62 HZ -0.01 -0.02 0.00 -0.04 7.32 7.25 2fqtA1 THR 63 H 0.10 0.56 -0.05 -0.55 8.28 8.33 2fqtA1 THR 63 HA -0.21 0.12 0.78 -0.75 4.39 4.32 2fqtA1 THR 63 HB 0.09 -0.05 0.08 -0.04 4.32 4.40 2fqtA1 THR 63 HG23 0.18 0.02 0.04 -0.04 1.22 1.41 2fqtA1 ILE 64 H 0.01 0.70 0.04 -0.55 8.25 8.45 2fqtA1 ILE 64 HA 0.10 -0.01 0.33 -0.75 4.18 3.85 2fqtA1 ILE 64 HB -0.01 0.09 0.13 -0.04 1.89 2.06 2fqtA1 ILE 64 HG12 0.05 -0.05 -0.07 -0.04 1.49 1.38 2fqtA1 ILE 64 HG13 0.03 -0.02 0.01 -0.04 1.21 1.19 2fqtA1 ILE 64 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 2fqtA1 ILE 64 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 2fqtA1 ARG 65 H -0.05 0.26 -0.49 -0.55 8.46 7.63 2fqtA1 ARG 65 HA -0.03 0.02 0.34 -0.75 4.34 3.92 2fqtA1 ARG 65 HB2 -0.14 0.03 0.09 -0.04 1.90 1.84 2fqtA1 ARG 65 HB3 -0.08 -0.02 -0.01 -0.04 1.80 1.65 2fqtA1 ARG 65 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.58 2fqtA1 ARG 65 HG3 -0.05 0.19 0.04 -0.04 1.67 1.81 2fqtA1 ARG 65 HD2 -0.06 -0.07 0.03 -0.04 3.22 3.07 2fqtA1 ARG 65 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.18 2fqtA1 SER 66 H -0.17 0.26 -0.02 -0.55 8.46 7.98 2fqtA1 SER 66 HA -0.15 0.05 0.42 -0.75 4.49 4.06 2fqtA1 SER 66 HB2 -0.25 -0.01 0.07 -0.04 3.95 3.72 2fqtA1 SER 66 HB3 -0.22 0.01 0.13 -0.04 3.93 3.80 2fqtA1 HIS 67 H -0.10 0.27 -0.36 -0.55 8.41 7.67 2fqtA1 HIS 67 HA -0.02 0.07 0.53 -0.75 4.63 4.46 2fqtA1 HIS 67 HB2 0.02 0.11 0.06 -0.04 3.26 3.41 2fqtA1 HIS 67 HB3 0.06 -0.04 0.04 -0.04 3.20 3.21 2fqtA1 HIS 67 HD2 -0.03 0.18 -0.07 -0.04 6.97 7.00 2fqtA1 HIS 67 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.63 2fqtA1 ALA 68 H 0.05 0.48 -0.10 -0.55 8.40 8.29 2fqtA1 ALA 68 HA 0.23 -0.00 0.50 -0.75 4.34 4.31 2fqtA1 ALA 68 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2fqtA1 GLU 69 H -0.05 0.26 -0.46 -0.55 8.60 7.80 2fqtA1 GLU 69 HA -0.08 0.06 0.34 -0.75 4.29 3.86 2fqtA1 GLU 69 HB2 -0.09 0.12 0.09 -0.04 2.09 2.17 2fqtA1 GLU 69 HB3 -0.08 -0.07 0.03 -0.04 1.99 1.83 2fqtA1 GLU 69 HG2 -0.07 -0.05 0.04 -0.04 2.34 2.22 2fqtA1 GLU 69 HG3 -0.09 0.14 0.21 -0.04 2.34 2.55 2fqtA1 LYS 70 H -0.13 0.25 -0.30 -0.55 8.42 7.67 2fqtA1 LYS 70 HA -0.16 0.02 0.34 -0.75 4.32 3.77 2fqtA1 LYS 70 HB2 -0.25 -0.06 0.10 -0.04 1.87 1.61 2fqtA1 LYS 70 HB3 -0.19 0.01 0.10 -0.04 1.79 1.67 2fqtA1 LYS 70 HG2 -0.64 0.25 0.01 -0.04 1.46 1.04 2fqtA1 LYS 70 HG3 -1.30 -0.06 -0.36 -0.04 1.46 -0.30 2fqtA1 LYS 70 HD2 -0.50 -0.06 -0.04 -0.04 1.69 1.05 2fqtA1 LYS 70 HD3 -0.30 -0.06 -0.02 -0.04 1.68 1.26 2fqtA1 LYS 70 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.86 2fqtA1 LYS 70 HE3 -0.10 -0.02 0.04 -0.04 2.99 2.87 2fqtA1 TYR 71 H -0.14 0.47 -0.52 -0.55 8.29 7.55 2fqtA1 TYR 71 HA -0.03 0.03 0.87 -0.75 4.56 4.68 2fqtA1 TYR 71 HB2 -1.01 0.22 0.17 -0.04 3.06 2.40 2fqtA1 TYR 71 HB3 -0.61 -0.18 0.02 -0.04 2.98 2.16 2fqtA1 TYR 71 HD2 0.07 0.03 0.05 -0.04 7.15 7.26 2fqtA1 TYR 71 HE2 0.12 0.00 -0.03 -0.04 6.85 6.90 2fqtA1 ASP 72 H 0.13 0.11 0.18 -0.55 8.40 8.27 2fqtA1 ASP 72 HA -0.04 0.27 0.69 -0.75 4.63 4.80 2fqtA1 ASP 72 HB2 0.08 -0.05 0.08 -0.04 2.71 2.78 2fqtA1 ASP 72 HB3 0.03 -0.01 0.09 -0.04 2.70 2.77 2fqtA1 HIS 73 H 0.38 0.02 -0.06 -0.55 8.41 8.19 2fqtA1 HIS 73 HA 0.07 0.21 0.71 -0.75 4.63 4.86 2fqtA1 HIS 73 HB2 0.13 -0.02 0.14 -0.04 3.26 3.47 2fqtA1 HIS 73 HB3 0.10 -0.00 0.06 -0.04 3.20 3.30 2fqtA1 HIS 73 HD2 0.19 0.13 -0.21 -0.04 6.97 7.03 2fqtA1 HIS 73 HE1 0.46 0.02 0.01 -0.04 7.75 8.19 2fqtA1 PHE 74 H -0.36 0.32 -0.34 -0.55 8.34 7.41 2fqtA1 PHE 74 HA -0.04 0.17 0.53 -0.75 4.62 4.53 2fqtA1 PHE 74 HB2 -0.09 0.21 0.05 -0.04 3.15 3.28 2fqtA1 PHE 74 HB3 -0.21 -0.09 -0.36 -0.04 3.06 2.37 2fqtA1 PHE 74 HD2 -0.67 -0.02 -0.35 -0.04 7.28 6.20 2fqtA1 PHE 74 HE2 -0.51 -0.04 -0.12 -0.04 7.38 6.67 2fqtA1 PHE 74 HZ -0.89 0.01 -0.11 -0.04 7.32 6.28 2fqtA1 ASP 75 H 0.18 0.48 0.29 -0.55 8.40 8.80 2fqtA1 ASP 75 HA -0.04 0.22 0.85 -0.75 4.63 4.92 2fqtA1 ASP 75 HB2 0.04 -0.10 0.01 -0.04 2.71 2.63 2fqtA1 ASP 75 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 2fqtA1 ILE 76 H 0.04 0.19 0.13 -0.55 8.25 8.07 2fqtA1 ILE 76 HA 0.10 0.09 0.70 -0.75 4.18 4.31 2fqtA1 ILE 76 HB 0.03 0.02 0.07 -0.04 1.89 1.97 2fqtA1 ILE 76 HG12 0.07 0.00 0.03 -0.04 1.49 1.55 2fqtA1 ILE 76 HG13 0.06 0.03 -0.09 -0.04 1.21 1.17 2fqtA1 ILE 76 HG23 0.04 0.00 -0.17 -0.04 0.93 0.76 2fqtA1 ILE 76 HD13 0.16 -0.00 -0.16 -0.04 0.88 0.84 2fqtA1 ILE 77 H 0.06 0.67 0.53 -0.55 8.25 8.96 2fqtA1 ILE 77 HA 0.03 0.18 0.91 -0.75 4.18 4.54 2fqtA1 ILE 77 HB 0.05 0.06 -0.11 -0.04 1.89 1.84 2fqtA1 ILE 77 HG12 0.03 0.03 -0.09 -0.04 1.49 1.42 2fqtA1 ILE 77 HG13 0.05 -0.03 -0.24 -0.04 1.21 0.96 2fqtA1 ILE 77 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 2fqtA1 ILE 77 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 2fqtA1 ASP 78 H 0.06 0.39 0.35 -0.55 8.40 8.65 2fqtA1 ASP 78 HA 0.04 0.12 0.53 -0.75 4.63 4.57 2fqtA1 ASP 78 HB2 0.03 0.16 -0.30 -0.04 2.71 2.56 2fqtA1 ASP 78 HB3 0.05 -0.10 -0.08 -0.04 2.70 2.53 2fqtA1 ILE 79 H 0.06 0.32 0.11 -0.55 8.25 8.19 2fqtA1 ILE 79 HA 0.11 0.32 0.93 -0.75 4.18 4.78 2fqtA1 ILE 79 HB 0.02 0.00 -0.04 -0.04 1.89 1.83 2fqtA1 ILE 79 HG12 -0.10 -0.03 -0.09 -0.04 1.49 1.23 2fqtA1 ILE 79 HG13 0.02 -0.00 -0.22 -0.04 1.21 0.97 2fqtA1 ILE 79 HG23 0.02 -0.00 0.03 -0.04 0.93 0.94 2fqtA1 ILE 79 HD13 0.03 0.06 -0.09 -0.04 0.88 0.83 2fqtA1 SER 80 H 0.20 0.53 0.30 -0.55 8.46 8.94 2fqtA1 SER 80 HA 0.18 0.23 0.96 -0.75 4.49 5.11 2fqtA1 SER 80 HB2 0.13 -0.07 0.03 -0.04 3.95 4.00 2fqtA1 SER 80 HB3 0.09 0.11 0.07 -0.04 3.93 4.16 2fqtA1 PRO 81 HA -0.59 0.16 0.68 -0.51 4.44 4.18 2fqtA1 PRO 81 HB2 -0.13 0.03 -0.08 -0.04 2.28 2.07 2fqtA1 PRO 81 HB3 -0.40 0.02 0.08 -0.04 2.02 1.68 2fqtA1 PRO 81 HG2 0.03 0.03 0.03 -0.04 2.03 2.08 2fqtA1 PRO 81 HG3 0.19 0.07 0.04 -0.04 2.03 2.30 2fqtA1 PRO 81 HD2 0.05 0.09 0.20 -0.04 3.68 3.98 2fqtA1 PRO 81 HD3 0.15 0.17 0.28 -0.04 3.65 4.21 2fqtA1 MET 82 H -0.26 0.54 0.36 -0.55 8.47 8.56 2fqtA1 MET 82 HA 0.09 0.15 0.66 -0.75 4.52 4.67 2fqtA1 MET 82 HB2 -0.08 -0.12 0.09 -0.04 2.15 2.00 2fqtA1 MET 82 HB3 0.04 -0.10 0.02 -0.04 2.03 1.95 2fqtA1 MET 82 HG2 0.10 0.04 -0.11 -0.04 2.63 2.63 2fqtA1 MET 82 HG3 -0.10 0.03 -0.31 -0.04 2.56 2.14 2fqtA1 MET 82 HE3 -0.30 -0.01 -0.33 -0.04 2.10 1.42 2fqtA1 GLY 83 H 0.06 0.19 0.14 -0.55 8.43 8.28 2fqtA1 GLY 83 HA2 -0.01 0.13 0.36 -0.51 4.01 3.97 2fqtA1 GLY 83 HA3 0.02 0.07 0.32 -0.51 4.01 3.92 2fqtA1 CYS 84 H 0.03 -0.01 -0.34 -0.55 8.50 7.64 2fqtA1 CYS 84 HA 0.00 0.19 0.49 -0.75 4.58 4.51 2fqtA1 CYS 84 HB2 0.03 0.06 0.09 -0.04 2.97 3.11 2fqtA1 CYS 84 HB3 0.04 0.04 0.04 -0.04 2.97 3.04 2fqtA1 GLN 85 H -0.05 0.38 -0.40 -0.55 8.47 7.86 2fqtA1 GLN 85 HA -0.10 0.06 0.29 -0.75 4.36 3.85 2fqtA1 GLN 85 HB2 -0.03 0.26 0.09 -0.04 2.15 2.43 2fqtA1 GLN 85 HB3 -0.05 0.05 0.26 -0.04 2.02 2.23 2fqtA1 GLN 85 HG2 -0.05 -0.05 -0.05 -0.04 2.40 2.20 2fqtA1 GLN 85 HG3 -0.03 0.10 -0.35 -0.04 2.39 2.07 2fqtA1 GLN 85 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.86 2fqtA1 GLN 85 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.57 2fqtA1 THR 86 H -0.04 -0.02 -0.23 -0.55 8.28 7.44 2fqtA1 THR 86 HA 0.02 0.21 1.04 -0.75 4.39 4.91 2fqtA1 THR 86 HB 0.06 0.19 0.08 -0.04 4.32 4.61 2fqtA1 THR 86 HG23 0.04 0.08 -0.18 -0.04 1.22 1.12 2fqtA1 GLY 87 H -0.14 0.09 0.11 -0.55 8.43 7.94 2fqtA1 GLY 87 HA2 0.16 0.07 0.46 -0.51 4.01 4.19 2fqtA1 GLY 87 HA3 0.08 0.20 0.60 -0.51 4.01 4.38 2fqtA1 TYR 88 H 0.21 0.75 0.38 -0.55 8.29 9.08 2fqtA1 TYR 88 HA 0.01 0.14 1.07 -0.75 4.56 5.02 2fqtA1 TYR 88 HB2 0.01 -0.03 -0.03 -0.04 3.06 2.98 2fqtA1 TYR 88 HB3 0.03 0.09 -0.04 -0.04 2.98 3.02 2fqtA1 TYR 88 HD2 -0.01 -0.01 -0.36 -0.04 7.15 6.73 2fqtA1 TYR 88 HE2 -0.33 0.02 -0.13 -0.04 6.85 6.37 2fqtA1 TYR 89 H 0.27 0.70 0.35 -0.55 8.29 9.06 2fqtA1 TYR 89 HA 0.13 0.27 1.05 -0.75 4.56 5.26 2fqtA1 TYR 89 HB2 0.07 0.02 0.11 -0.04 3.06 3.22 2fqtA1 TYR 89 HB3 0.08 0.00 -0.07 -0.04 2.98 2.95 2fqtA1 TYR 89 HD2 0.07 0.04 -0.11 -0.04 7.15 7.11 2fqtA1 TYR 89 HE2 0.07 -0.03 -0.11 -0.04 6.85 6.73 2fqtA1 LEU 90 H 0.28 0.60 0.37 -0.55 8.37 9.07 2fqtA1 LEU 90 HA 0.13 0.29 1.11 -0.75 4.35 5.12 2fqtA1 LEU 90 HB2 0.06 -0.00 -0.03 -0.04 1.64 1.63 2fqtA1 LEU 90 HB3 0.16 -0.07 0.15 -0.04 1.64 1.84 2fqtA1 LEU 90 HG 0.07 0.00 -0.31 -0.04 1.64 1.35 2fqtA1 LEU 90 HD13 0.03 0.06 0.01 -0.04 0.93 0.98 2fqtA1 LEU 90 HD23 -0.17 -0.01 -0.10 -0.04 0.89 0.57 2fqtA1 VAL 91 H 0.11 0.75 0.36 -0.55 8.24 8.91 2fqtA1 VAL 91 HA 0.13 0.26 1.06 -0.75 4.13 4.83 2fqtA1 VAL 91 HB 0.06 -0.08 0.13 -0.04 2.12 2.18 2fqtA1 VAL 91 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 2fqtA1 VAL 91 HG23 0.05 -0.00 -0.19 -0.04 0.95 0.77 2fqtA1 VAL 92 H 0.13 0.71 0.40 -0.55 8.24 8.93 2fqtA1 VAL 92 HA 0.09 0.07 1.19 -0.75 4.13 4.74 2fqtA1 VAL 92 HB 0.16 0.14 0.03 -0.04 2.12 2.40 2fqtA1 VAL 92 HG13 0.02 -0.04 -0.30 -0.04 0.97 0.60 2fqtA1 VAL 92 HG23 0.05 0.03 -0.17 -0.04 0.95 0.81 2fqtA1 SER 93 H 0.11 0.59 0.39 -0.55 8.46 9.00 2fqtA1 SER 93 HA 0.08 0.17 0.97 -0.75 4.49 4.95 2fqtA1 SER 93 HB2 0.06 0.00 0.13 -0.04 3.95 4.10 2fqtA1 SER 93 HB3 0.05 -0.02 0.08 -0.04 3.93 4.00 2fqtA1 GLY 94 H 0.09 0.47 0.39 -0.55 8.43 8.83 2fqtA1 GLY 94 HA2 0.11 -0.02 0.44 -0.51 4.01 4.02 2fqtA1 GLY 94 HA3 0.14 0.29 0.86 -0.51 4.01 4.79 2fqtA1 GLU 95 H 0.18 0.25 0.09 -0.55 8.60 8.58 2fqtA1 GLU 95 HA 0.09 0.26 0.98 -0.75 4.29 4.87 2fqtA1 GLU 95 HB2 0.11 -0.05 -0.18 -0.04 2.09 1.93 2fqtA1 GLU 95 HB3 0.13 -0.04 0.15 -0.04 1.99 2.19 2fqtA1 GLU 95 HG2 0.14 -0.01 -0.09 -0.04 2.34 2.35 2fqtA1 GLU 95 HG3 0.14 0.07 0.01 -0.04 2.34 2.51 2fqtA1 PRO 96 HA 0.06 0.05 0.51 -0.51 4.44 4.55 2fqtA1 PRO 96 HB2 -0.87 0.00 -0.06 -0.04 2.28 1.31 2fqtA1 PRO 96 HB3 -1.97 0.04 -0.07 -0.04 2.02 -0.03 2fqtA1 PRO 96 HG2 -0.31 -0.00 -0.19 -0.04 2.03 1.48 2fqtA1 PRO 96 HG3 -0.83 0.05 -0.15 -0.04 2.03 1.06 2fqtA1 PRO 96 HD2 0.00 0.17 -0.02 -0.04 3.68 3.79 2fqtA1 PRO 96 HD3 -0.19 0.17 -0.29 -0.04 3.65 3.29 2fqtA1 THR 97 H -0.03 0.05 0.15 -0.55 8.28 7.90 2fqtA1 THR 97 HA 0.07 0.28 0.72 -0.75 4.39 4.70 2fqtA1 THR 97 HB 0.05 -0.02 0.16 -0.04 4.32 4.47 2fqtA1 THR 97 HG23 0.06 0.06 0.00 -0.04 1.22 1.31 2fqtA1 SER 98 H 0.10 0.25 0.15 -0.55 8.46 8.41 2fqtA1 SER 98 HA -0.10 0.11 0.35 -0.75 4.49 4.10 2fqtA1 SER 98 HB2 0.10 -0.01 0.15 -0.04 3.95 4.15 2fqtA1 SER 98 HB3 0.09 0.13 -0.01 -0.04 3.93 4.10 2fqtA1 ALA 99 H 0.01 0.09 -0.14 -0.55 8.40 7.82 2fqtA1 ALA 99 HA -0.00 0.14 0.36 -0.75 4.34 4.08 2fqtA1 ALA 99 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 2fqtA1 GLU 100 H -0.06 0.05 -0.37 -0.55 8.60 7.68 2fqtA1 GLU 100 HA 0.01 0.09 0.45 -0.75 4.29 4.09 2fqtA1 GLU 100 HB2 -0.16 0.01 0.15 -0.04 2.09 2.04 2fqtA1 GLU 100 HB3 -0.23 0.07 -0.03 -0.04 1.99 1.77 2fqtA1 GLU 100 HG2 0.20 0.08 0.02 -0.04 2.34 2.61 2fqtA1 GLU 100 HG3 0.08 -0.06 0.01 -0.04 2.34 2.33 2fqtA1 ILE 101 H -0.31 0.42 -0.21 -0.55 8.25 7.60 2fqtA1 ILE 101 HA -0.34 0.04 0.36 -0.75 4.18 3.49 2fqtA1 ILE 101 HB -0.46 0.11 0.06 -0.04 1.89 1.55 2fqtA1 ILE 101 HG12 -0.89 0.15 -0.12 -0.04 1.49 0.58 2fqtA1 ILE 101 HG13 -2.08 -0.01 -0.17 -0.04 1.21 -1.09 2fqtA1 ILE 101 HG23 -0.35 -0.01 -0.17 -0.04 0.93 0.36 2fqtA1 ILE 101 HD13 -0.78 -0.00 -0.15 -0.04 0.88 -0.09 2fqtA1 VAL 102 H -0.08 0.51 -0.27 -0.55 8.24 7.86 2fqtA1 VAL 102 HA 0.11 0.04 0.35 -0.75 4.13 3.88 2fqtA1 VAL 102 HB 0.01 0.10 0.14 -0.04 2.12 2.33 2fqtA1 VAL 102 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 2fqtA1 VAL 102 HG23 0.04 0.04 -0.07 -0.04 0.95 0.92 2fqtA1 ASP 103 H 0.01 0.43 -0.18 -0.55 8.40 8.11 2fqtA1 ASP 103 HA 0.05 0.03 0.40 -0.75 4.63 4.36 2fqtA1 ASP 103 HB2 0.13 0.09 0.16 -0.04 2.71 3.05 2fqtA1 ASP 103 HB3 0.14 -0.02 -0.00 -0.04 2.70 2.78 2fqtA1 LEU 104 H 0.01 0.60 -0.16 -0.55 8.37 8.27 2fqtA1 LEU 104 HA 0.15 0.03 0.37 -0.75 4.35 4.15 2fqtA1 LEU 104 HB2 0.01 0.02 0.05 -0.04 1.64 1.68 2fqtA1 LEU 104 HB3 -0.07 0.07 0.14 -0.04 1.64 1.74 2fqtA1 LEU 104 HG 0.02 -0.02 -0.31 -0.04 1.64 1.28 2fqtA1 LEU 104 HD13 0.22 0.03 -0.16 -0.04 0.93 0.98 2fqtA1 LEU 104 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.84 2fqtA1 LEU 105 H -0.03 0.68 -0.15 -0.55 8.37 8.33 2fqtA1 LEU 105 HA -0.11 -0.02 0.40 -0.75 4.35 3.86 2fqtA1 LEU 105 HB2 0.04 0.13 0.08 -0.04 1.64 1.86 2fqtA1 LEU 105 HB3 -0.30 -0.05 -0.03 -0.04 1.64 1.23 2fqtA1 LEU 105 HG -0.13 0.13 0.02 -0.04 1.64 1.62 2fqtA1 LEU 105 HD13 -0.25 -0.02 -0.11 -0.04 0.93 0.51 2fqtA1 LEU 105 HD23 -0.21 -0.02 -0.05 -0.04 0.89 0.56 2fqtA1 GLU 106 H 0.05 0.47 -0.35 -0.55 8.60 8.22 2fqtA1 GLU 106 HA 0.10 0.04 0.43 -0.75 4.29 4.11 2fqtA1 GLU 106 HB2 0.09 0.07 0.09 -0.04 2.09 2.30 2fqtA1 GLU 106 HB3 0.04 0.09 0.16 -0.04 1.99 2.23 2fqtA1 GLU 106 HG2 0.02 -0.04 -0.19 -0.04 2.34 2.09 2fqtA1 GLU 106 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 2fqtA1 ASP 107 H -0.05 0.56 -0.03 -0.55 8.40 8.34 2fqtA1 ASP 107 HA -0.13 0.03 0.43 -0.75 4.63 4.20 2fqtA1 ASP 107 HB2 -0.17 0.10 0.13 -0.04 2.71 2.74 2fqtA1 ASP 107 HB3 -0.34 -0.04 0.02 -0.04 2.70 2.30 2fqtA1 THR 108 H -0.21 0.52 -0.27 -0.55 8.28 7.77 2fqtA1 THR 108 HA -0.32 0.04 0.36 -0.75 4.39 3.71 2fqtA1 THR 108 HB -0.10 0.07 0.13 -0.04 4.32 4.38 2fqtA1 THR 108 HG23 -0.01 -0.03 -0.20 -0.04 1.22 0.94 2fqtA1 MET 109 H -0.09 0.68 -0.06 -0.55 8.47 8.46 2fqtA1 MET 109 HA -0.02 -0.04 0.46 -0.75 4.52 4.17 2fqtA1 MET 109 HB2 0.01 0.18 0.13 -0.04 2.15 2.42 2fqtA1 MET 109 HB3 0.04 -0.05 0.00 -0.04 2.03 1.99 2fqtA1 MET 109 HG2 -0.05 -0.09 -0.01 -0.04 2.63 2.44 2fqtA1 MET 109 HG3 -0.15 0.06 0.05 -0.04 2.56 2.47 2fqtA1 MET 109 HE3 -1.12 -0.01 -0.08 -0.04 2.10 0.85 2fqtA1 LYS 110 H -0.05 0.52 -0.30 -0.55 8.42 8.04 2fqtA1 LYS 110 HA 0.02 0.03 0.38 -0.75 4.32 4.00 2fqtA1 LYS 110 HB2 -0.04 0.10 0.12 -0.04 1.87 2.00 2fqtA1 LYS 110 HB3 0.00 -0.06 -0.01 -0.04 1.79 1.68 2fqtA1 LYS 110 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 2fqtA1 LYS 110 HG3 0.01 0.30 0.06 -0.04 1.46 1.79 2fqtA1 LYS 110 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 2fqtA1 LYS 110 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2fqtA1 LYS 110 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2fqtA1 LYS 110 HE3 0.01 0.00 -0.05 -0.04 2.99 2.92 2fqtA1 GLU 111 H -0.03 0.35 -0.39 -0.55 8.60 7.98 2fqtA1 GLU 111 HA 0.05 0.09 0.61 -0.75 4.29 4.28 2fqtA1 GLU 111 HB2 0.14 -0.01 0.07 -0.04 2.09 2.25 2fqtA1 GLU 111 HB3 0.13 0.16 0.18 -0.04 1.99 2.42 2fqtA1 GLU 111 HG2 0.10 -0.01 -0.33 -0.04 2.34 2.06 2fqtA1 GLU 111 HG3 0.08 -0.05 -0.03 -0.04 2.34 2.30 2fqtA1 ALA 112 H 0.03 0.60 0.08 -0.55 8.40 8.56 2fqtA1 ALA 112 HA 0.08 0.00 0.38 -0.75 4.34 4.04 2fqtA1 ALA 112 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 2fqtA1 VAL 113 H 0.04 0.60 -0.33 -0.55 8.24 7.99 2fqtA1 VAL 113 HA 0.04 -0.02 0.40 -0.75 4.13 3.79 2fqtA1 VAL 113 HB 0.05 0.07 0.07 -0.04 2.12 2.26 2fqtA1 VAL 113 HG13 0.04 0.03 -0.14 -0.04 0.97 0.86 2fqtA1 VAL 113 HG23 0.05 -0.04 0.06 -0.04 0.95 0.99 2fqtA1 GLU 114 H 0.04 0.42 -0.61 -0.55 8.60 7.90 2fqtA1 GLU 114 HA 0.03 0.10 0.66 -0.75 4.29 4.33 2fqtA1 GLU 114 HB2 0.04 0.15 0.08 -0.04 2.09 2.32 2fqtA1 GLU 114 HB3 0.03 -0.11 0.11 -0.04 1.99 1.98 2fqtA1 GLU 114 HG2 0.03 0.22 0.02 -0.04 2.34 2.57 2fqtA1 GLU 114 HG3 0.03 -0.07 0.05 -0.04 2.34 2.31 2fqtA1 ILE 115 H 0.04 0.37 -0.28 -0.55 8.25 7.82 2fqtA1 ILE 115 HA 0.04 -0.02 0.48 -0.75 4.18 3.92 2fqtA1 ILE 115 HB 0.03 0.14 0.10 -0.04 1.89 2.13 2fqtA1 ILE 115 HG12 0.11 -0.04 0.01 -0.04 1.49 1.52 2fqtA1 ILE 115 HG13 0.08 0.13 0.08 -0.04 1.21 1.46 2fqtA1 ILE 115 HG23 0.00 -0.07 -0.11 -0.04 0.93 0.71 2fqtA1 ILE 115 HD13 0.16 -0.02 0.03 -0.04 0.88 1.02 2fqtA1 THR 116 H 0.01 0.07 0.19 -0.55 8.28 8.00 2fqtA1 THR 116 HA -0.00 0.25 0.86 -0.75 4.39 4.73 2fqtA1 THR 116 HB -0.01 -0.04 0.10 -0.04 4.32 4.33 2fqtA1 THR 116 HG23 0.01 0.05 -0.04 -0.04 1.22 1.19 2fqtA1 GLU 117 H -0.03 0.14 0.01 -0.55 8.60 8.18 2fqtA1 GLU 117 HA -0.06 0.13 0.83 -0.75 4.29 4.44 2fqtA1 GLU 117 HB2 -0.04 0.03 -0.14 -0.04 2.09 1.90 2fqtA1 GLU 117 HB3 -0.06 -0.02 0.03 -0.04 1.99 1.90 2fqtA1 GLU 117 HG2 -0.10 0.13 -0.27 -0.04 2.34 2.05 2fqtA1 GLU 117 HG3 -0.07 -0.01 0.03 -0.04 2.34 2.25 2fqtA1 ILE 118 H -0.12 0.10 0.06 -0.55 8.25 7.74 2fqtA1 ILE 118 HA -0.14 0.13 0.37 -0.75 4.18 3.79 2fqtA1 ILE 118 HB -0.31 -0.04 0.07 -0.04 1.89 1.58 2fqtA1 ILE 118 HG12 -0.12 0.05 -0.02 -0.04 1.49 1.36 2fqtA1 ILE 118 HG13 -0.13 -0.02 0.06 -0.04 1.21 1.09 2fqtA1 ILE 118 HG23 -0.45 0.05 -0.13 -0.04 0.93 0.36 2fqtA1 ILE 118 HD13 -0.18 -0.04 -0.03 -0.04 0.88 0.59 2fqtA1 PRO 119 HA -0.33 0.00 0.48 -0.51 4.44 4.08 2fqtA1 PRO 119 HB2 -0.41 0.04 0.04 -0.04 2.28 1.91 2fqtA1 PRO 119 HB3 -1.24 0.03 0.07 -0.04 2.02 0.84 2fqtA1 PRO 119 HG2 -0.46 0.05 0.05 -0.04 2.03 1.63 2fqtA1 PRO 119 HG3 -0.67 0.08 0.09 -0.04 2.03 1.50 2fqtA1 PRO 119 HD2 -0.12 0.05 0.11 -0.04 3.68 3.68 2fqtA1 PRO 119 HD3 -0.15 0.17 0.24 -0.04 3.65 3.88 2fqtA1 ALA 120 H -0.15 0.13 0.15 -0.55 8.40 7.98 2fqtA1 ALA 120 HA -0.05 -0.03 0.28 -0.75 4.34 3.79 2fqtA1 ALA 120 HB3 -0.02 0.08 -0.00 -0.04 1.41 1.42 2fqtA1 ALA 121 H -0.15 0.28 -0.38 -0.55 8.40 7.60 2fqtA1 ALA 121 HA -0.21 0.14 0.49 -0.75 4.34 4.01 2fqtA1 ALA 121 HB3 -0.44 0.02 0.04 -0.04 1.41 0.98 2fqtA1 ASN 122 H 0.02 0.59 -0.23 -0.55 8.53 8.37 2fqtA1 ASN 122 HA 0.01 0.17 0.63 -0.75 4.76 4.81 2fqtA1 ASN 122 HB2 -0.00 -0.06 0.08 -0.04 2.88 2.86 2fqtA1 ASN 122 HB3 -0.02 0.14 -0.16 -0.04 2.79 2.71 2fqtA1 ASN 122 HD21 -0.02 0.05 -0.10 -0.04 7.03 6.91 2fqtA1 ASN 122 HD22 -0.04 0.04 -0.27 -0.04 7.74 7.43 2fqtA1 GLU 123 H 0.02 0.19 0.12 -0.55 8.60 8.38 2fqtA1 GLU 123 HA 0.05 0.09 0.37 -0.75 4.29 4.04 2fqtA1 GLU 123 HB2 0.02 -0.01 0.12 -0.04 2.09 2.17 2fqtA1 GLU 123 HB3 0.02 0.09 0.03 -0.04 1.99 2.09 2fqtA1 GLU 123 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 2fqtA1 GLU 123 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 2fqtA1 LYS 124 H 0.02 0.01 -0.18 -0.55 8.42 7.72 2fqtA1 LYS 124 HA 0.02 0.15 0.51 -0.75 4.32 4.25 2fqtA1 LYS 124 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 2fqtA1 LYS 124 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2fqtA1 LYS 124 HG2 0.01 0.03 -0.14 -0.04 1.46 1.33 2fqtA1 LYS 124 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 2fqtA1 LYS 124 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 2fqtA1 LYS 124 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2fqtA1 LYS 124 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2fqtA1 LYS 124 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2fqtA1 GLN 125 H 0.03 0.07 -0.22 -0.55 8.47 7.80 2fqtA1 GLN 125 HA 0.03 0.24 0.92 -0.75 4.36 4.80 2fqtA1 GLN 125 HB2 0.02 0.03 0.07 -0.04 2.15 2.23 2fqtA1 GLN 125 HB3 0.01 0.02 0.18 -0.04 2.02 2.19 2fqtA1 GLN 125 HG2 0.01 0.08 -0.14 -0.04 2.40 2.30 2fqtA1 GLN 125 HG3 0.01 -0.13 -0.10 -0.04 2.39 2.13 2fqtA1 GLN 125 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 2fqtA1 GLN 125 HE22 -0.00 0.05 0.00 -0.04 7.69 7.71 2fqtA1 CYS 126 H 0.08 0.28 -0.13 -0.55 8.50 8.18 2fqtA1 CYS 126 HA 0.18 0.16 0.88 -0.75 4.58 5.05 2fqtA1 CYS 126 HB2 0.28 0.38 -0.05 -0.04 2.97 3.54 2fqtA1 CYS 126 HB3 0.17 -0.05 -0.04 -0.04 2.97 3.00 2fqtA1 GLY 127 H 0.18 0.18 0.10 -0.55 8.43 8.35 2fqtA1 GLY 127 HA2 0.05 0.14 0.46 -0.51 4.01 4.15 2fqtA1 GLY 127 HA3 0.04 0.03 0.31 -0.51 4.01 3.89 2fqtA1 GLN 128 H 0.19 0.09 -0.39 -0.55 8.47 7.81 2fqtA1 GLN 128 HA 0.05 0.12 0.46 -0.75 4.36 4.23 2fqtA1 GLN 128 HB2 -0.03 0.16 -0.20 -0.04 2.15 2.03 2fqtA1 GLN 128 HB3 -0.05 0.01 0.09 -0.04 2.02 2.03 2fqtA1 GLN 128 HG2 0.01 -0.25 -0.02 -0.04 2.40 2.09 2fqtA1 GLN 128 HG3 -0.00 0.08 0.07 -0.04 2.39 2.49 2fqtA1 GLN 128 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.91 2fqtA1 GLN 128 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 2fqtA1 ALA 129 H 0.09 0.27 -0.16 -0.55 8.40 8.05 2fqtA1 ALA 129 HA 0.22 0.10 0.11 -0.75 4.34 4.02 2fqtA1 ALA 129 HB3 0.06 0.06 -0.34 -0.04 1.41 1.16 2fqtA1 LYS 130 H 0.05 0.04 -0.39 -0.55 8.42 7.56 2fqtA1 LYS 130 HA 0.05 0.14 0.52 -0.75 4.32 4.27 2fqtA1 LYS 130 HB2 0.02 -0.01 -0.00 -0.04 1.87 1.83 2fqtA1 LYS 130 HB3 0.01 0.02 0.03 -0.04 1.79 1.82 2fqtA1 LYS 130 HG2 0.02 0.04 -0.01 -0.04 1.46 1.46 2fqtA1 LYS 130 HG3 0.02 -0.08 -0.04 -0.04 1.46 1.33 2fqtA1 LYS 130 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 2fqtA1 LYS 130 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 2fqtA1 LYS 130 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2fqtA1 LYS 130 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2fqtA1 LEU 131 H 0.01 0.31 -0.27 -0.55 8.37 7.88 2fqtA1 LEU 131 HA -0.02 0.07 0.53 -0.75 4.35 4.17 2fqtA1 LEU 131 HB2 -0.03 -0.04 0.06 -0.04 1.64 1.59 2fqtA1 LEU 131 HB3 0.03 0.11 0.19 -0.04 1.64 1.93 2fqtA1 LEU 131 HG -0.03 -0.07 -0.18 -0.04 1.64 1.32 2fqtA1 LEU 131 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2fqtA1 LEU 131 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 2fqtA1 HIS 132 H 0.02 0.55 0.09 -0.55 8.41 8.53 2fqtA1 HIS 132 HA -0.10 0.19 0.83 -0.75 4.63 4.79 2fqtA1 HIS 132 HB2 -0.11 0.12 -0.09 -0.04 3.26 3.15 2fqtA1 HIS 132 HB3 -0.15 -0.12 -0.05 -0.04 3.20 2.84 2fqtA1 HIS 132 HD2 -0.17 0.32 -0.20 -0.04 6.97 6.87 2fqtA1 HIS 132 HE1 -1.80 0.07 -0.18 -0.04 7.75 5.80 2fqtA1 ASP 133 H 0.05 0.26 -0.02 -0.55 8.40 8.15 2fqtA1 ASP 133 HA 0.01 0.16 0.63 -0.75 4.63 4.67 2fqtA1 ASP 133 HB2 0.00 0.16 -0.21 -0.04 2.71 2.62 2fqtA1 ASP 133 HB3 0.00 -0.05 -0.15 -0.04 2.70 2.46 2fqtA1 LEU 134 H -0.01 0.26 0.09 -0.55 8.37 8.16 2fqtA1 LEU 134 HA -0.01 0.10 0.44 -0.75 4.35 4.12 2fqtA1 LEU 134 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.62 2fqtA1 LEU 134 HB3 -0.02 0.01 0.09 -0.04 1.64 1.68 2fqtA1 LEU 134 HG -0.01 0.04 -0.22 -0.04 1.64 1.41 2fqtA1 LEU 134 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 2fqtA1 LEU 134 HD23 -0.03 0.04 -0.21 -0.04 0.89 0.65 2fqtA1 GLU 135 H 0.00 0.10 -0.08 -0.55 8.60 8.07 2fqtA1 GLU 135 HA 0.01 0.18 0.44 -0.75 4.29 4.17 2fqtA1 GLU 135 HB2 0.01 -0.04 0.05 -0.04 2.09 2.06 2fqtA1 GLU 135 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 2fqtA1 GLU 135 HG2 0.00 -0.07 0.07 -0.04 2.34 2.29 2fqtA1 GLU 135 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 2fqtA1 GLY 136 H 0.01 0.05 -0.33 -0.55 8.43 7.61 2fqtA1 GLY 136 HA2 0.01 0.11 0.44 -0.51 4.01 4.06 2fqtA1 GLY 136 HA3 0.00 0.00 0.27 -0.51 4.01 3.78 2fqtA1 ALA 137 H 0.01 0.40 -0.11 -0.55 8.40 8.15 2fqtA1 ALA 137 HA 0.00 0.02 0.43 -0.75 4.34 4.05 2fqtA1 ALA 137 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 2fqtA1 LYS 138 H 0.03 0.50 -0.17 -0.55 8.42 8.22 2fqtA1 LYS 138 HA 0.06 0.04 0.43 -0.75 4.32 4.10 2fqtA1 LYS 138 HB2 0.03 0.02 0.17 -0.04 1.87 2.06 2fqtA1 LYS 138 HB3 0.04 0.00 0.03 -0.04 1.79 1.83 2fqtA1 LYS 138 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 2fqtA1 LYS 138 HG3 0.02 0.07 0.06 -0.04 1.46 1.57 2fqtA1 LYS 138 HD2 0.02 -0.15 -0.06 -0.04 1.69 1.45 2fqtA1 LYS 138 HD3 0.03 0.02 0.04 -0.04 1.68 1.72 2fqtA1 LYS 138 HE2 0.02 0.18 -0.06 -0.04 2.99 3.08 2fqtA1 LYS 138 HE3 0.01 -0.12 -0.05 -0.04 2.99 2.78 2fqtA1 ARG 139 H 0.05 0.46 -0.20 -0.55 8.46 8.21 2fqtA1 ARG 139 HA 0.08 0.04 0.40 -0.75 4.34 4.11 2fqtA1 ARG 139 HB2 0.03 0.05 0.15 -0.04 1.90 2.09 2fqtA1 ARG 139 HB3 0.03 0.07 0.16 -0.04 1.80 2.03 2fqtA1 ARG 139 HG2 0.03 0.00 -0.15 -0.04 1.67 1.52 2fqtA1 ARG 139 HG3 0.05 -0.00 0.04 -0.04 1.67 1.72 2fqtA1 ARG 139 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 2fqtA1 ARG 139 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 2fqtA1 LEU 140 H 0.09 0.44 -0.21 -0.55 8.37 8.14 2fqtA1 LEU 140 HA 0.25 0.07 0.47 -0.75 4.35 4.38 2fqtA1 LEU 140 HB2 0.05 0.10 0.14 -0.04 1.64 1.89 2fqtA1 LEU 140 HB3 0.16 -0.02 -0.06 -0.04 1.64 1.68 2fqtA1 LEU 140 HG -0.02 -0.08 -0.05 -0.04 1.64 1.44 2fqtA1 LEU 140 HD13 0.13 0.00 -0.06 -0.04 0.93 0.97 2fqtA1 LEU 140 HD23 -0.01 0.04 -0.05 -0.04 0.89 0.83 2fqtA1 MET 141 H 0.17 0.49 -0.15 -0.55 8.47 8.43 2fqtA1 MET 141 HA 0.37 0.02 0.49 -0.75 4.52 4.64 2fqtA1 MET 141 HB2 0.11 0.09 0.16 -0.04 2.15 2.47 2fqtA1 MET 141 HB3 0.12 -0.01 -0.01 -0.04 2.03 2.09 2fqtA1 MET 141 HG2 0.11 -0.06 -0.01 -0.04 2.63 2.63 2fqtA1 MET 141 HG3 0.07 0.20 0.03 -0.04 2.56 2.82 2fqtA1 MET 141 HE3 0.04 0.01 -0.32 -0.04 2.10 1.79 2fqtA1 ARG 142 H 0.16 0.67 -0.08 -0.55 8.46 8.67 2fqtA1 ARG 142 HA 0.12 0.02 0.37 -0.75 4.34 4.10 2fqtA1 ARG 142 HB2 0.12 0.11 0.14 -0.04 1.90 2.23 2fqtA1 ARG 142 HB3 0.10 -0.03 -0.03 -0.04 1.80 1.80 2fqtA1 ARG 142 HG2 0.07 -0.02 0.01 -0.04 1.67 1.69 2fqtA1 ARG 142 HG3 0.08 0.07 0.05 -0.04 1.67 1.83 2fqtA1 ARG 142 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 2fqtA1 ARG 142 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.19 2fqtA1 PHE 143 H 0.34 0.31 -0.45 -0.55 8.34 7.99 2fqtA1 PHE 143 HA 0.06 0.01 0.36 -0.75 4.62 4.29 2fqtA1 PHE 143 HB2 0.11 0.01 0.11 -0.04 3.15 3.34 2fqtA1 PHE 143 HB3 0.21 0.19 0.19 -0.04 3.06 3.61 2fqtA1 PHE 143 HD2 0.17 -0.01 -0.03 -0.04 7.28 7.37 2fqtA1 PHE 143 HE2 0.07 0.15 -0.02 -0.04 7.38 7.53 2fqtA1 PHE 143 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 2fqtA1 TRP 144 H 0.44 0.41 -0.18 -0.55 7.97 8.08 2fqtA1 TRP 144 HA -0.37 0.04 0.42 -0.75 4.62 3.96 2fqtA1 TRP 144 HB2 -0.23 -0.02 0.11 -0.04 3.23 3.05 2fqtA1 TRP 144 HB3 -0.01 0.11 0.18 -0.04 3.23 3.47 2fqtA1 TRP 144 HD1 -0.11 0.04 -0.34 -0.04 7.22 6.77 2fqtA1 TRP 144 HE1 -0.14 -0.03 -0.17 -0.04 10.20 9.81 2fqtA1 TRP 144 HE3 -1.31 0.01 -0.05 -0.04 7.59 6.20 2fqtA1 TRP 144 HZ2 -0.17 -0.06 -0.15 -0.04 7.44 7.03 2fqtA1 TRP 144 HZ3 -0.54 0.12 -0.33 -0.04 7.13 6.34 2fqtA1 TRP 144 HH2 -0.21 0.07 -0.24 -0.04 7.19 6.77 2fqtA1 LEU 145 H 0.21 0.64 -0.10 -0.55 8.37 8.57 2fqtA1 LEU 145 HA 0.05 0.01 0.38 -0.75 4.35 4.04 2fqtA1 LEU 145 HB2 0.09 0.06 0.07 -0.04 1.64 1.83 2fqtA1 LEU 145 HB3 0.05 -0.06 0.07 -0.04 1.64 1.66 2fqtA1 LEU 145 HG 0.23 0.05 -0.01 -0.04 1.64 1.87 2fqtA1 LEU 145 HD13 0.08 -0.04 -0.24 -0.04 0.93 0.69 2fqtA1 LEU 145 HD23 0.13 -0.01 0.01 -0.04 0.89 0.98 2fqtA1 SER 146 H -0.10 0.33 -0.67 -0.55 8.46 7.47 2fqtA1 SER 146 HA -0.06 0.02 0.52 -0.75 4.49 4.22 2fqtA1 SER 146 HB2 -0.04 -0.13 0.11 -0.04 3.95 3.84 2fqtA1 SER 146 HB3 -0.01 0.09 0.09 -0.04 3.93 4.06 2fqtA1 GLN 147 H -0.31 0.40 -0.34 -0.55 8.47 7.67 2fqtA1 GLN 147 HA -0.23 0.05 0.68 -0.75 4.36 4.11 2fqtA1 GLN 147 HB2 -0.58 0.04 0.01 -0.04 2.15 1.58 2fqtA1 GLN 147 HB3 -0.38 -0.07 0.04 -0.04 2.02 1.57 2fqtA1 GLN 147 HG2 -0.62 0.19 0.12 -0.04 2.40 2.05 2fqtA1 GLN 147 HG3 -0.71 -0.02 0.05 -0.04 2.39 1.67 2fqtA1 GLN 147 HE21 -0.31 -0.07 -0.05 -0.04 6.97 6.50 2fqtA1 GLN 147 HE22 -0.59 0.22 -0.03 -0.04 7.69 7.24 2fqtA1 ASP 148 H -0.16 0.11 0.17 -0.55 8.40 7.97 2fqtA1 ASP 148 HA -0.10 0.17 0.59 -0.75 4.63 4.54 2fqtA1 ASP 148 HB2 -0.09 -0.06 0.14 -0.04 2.71 2.66 2fqtA1 ASP 148 HB3 -0.07 -0.11 0.09 -0.04 2.70 2.57 2fqtA1 LYS 149 H -0.07 0.20 0.16 -0.55 8.42 8.16 2fqtA1 LYS 149 HA -0.11 0.15 0.34 -0.75 4.32 3.94 2fqtA1 LYS 149 HB2 -0.03 0.10 0.09 -0.04 1.87 1.99 2fqtA1 LYS 149 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.79 2fqtA1 LYS 149 HG2 -0.02 -0.03 -0.29 -0.04 1.46 1.08 2fqtA1 LYS 149 HG3 -0.02 0.00 -0.01 -0.04 1.46 1.40 2fqtA1 LYS 149 HD2 0.01 0.05 -0.04 -0.04 1.69 1.66 2fqtA1 LYS 149 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.60 2fqtA1 LYS 149 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.86 2fqtA1 LYS 149 HE3 0.01 0.05 0.06 -0.04 2.99 3.07 2fqtA1 GLU 150 H -0.05 0.09 -0.17 -0.55 8.60 7.92 2fqtA1 GLU 150 HA -0.03 0.06 0.36 -0.75 4.29 3.93 2fqtA1 GLU 150 HB2 -0.03 0.06 0.03 -0.04 2.09 2.11 2fqtA1 GLU 150 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.99 2fqtA1 GLU 150 HG2 -0.05 -0.14 0.00 -0.04 2.34 2.11 2fqtA1 GLU 150 HG3 -0.04 0.09 -0.13 -0.04 2.34 2.21 2fqtA1 GLU 151 H -0.10 0.17 -0.41 -0.55 8.60 7.72 2fqtA1 GLU 151 HA -0.06 0.09 0.58 -0.75 4.29 4.14 2fqtA1 GLU 151 HB2 -0.15 0.07 0.13 -0.04 2.09 2.10 2fqtA1 GLU 151 HB3 -0.12 0.13 0.04 -0.04 1.99 2.01 2fqtA1 GLU 151 HG2 -0.07 -0.15 0.02 -0.04 2.34 2.09 2fqtA1 GLU 151 HG3 -0.08 0.03 0.05 -0.04 2.34 2.30 2fqtA1 LEU 152 H -0.17 0.34 -0.12 -0.55 8.37 7.88 2fqtA1 LEU 152 HA -0.24 0.31 0.41 -0.75 4.35 4.07 2fqtA1 LEU 152 HB2 -0.17 0.07 0.08 -0.04 1.64 1.58 2fqtA1 LEU 152 HB3 -0.22 -0.13 -0.05 -0.04 1.64 1.19 2fqtA1 LEU 152 HG -0.45 0.09 -0.14 -0.04 1.64 1.11 2fqtA1 LEU 152 HD13 -0.45 -0.01 -0.14 -0.04 0.93 0.29 2fqtA1 LEU 152 HD23 -1.24 0.06 -0.18 -0.04 0.89 -0.50 2fqtA1 LEU 153 H -0.06 0.26 -0.53 -0.55 8.37 7.49 2fqtA1 LEU 153 HA 0.02 0.10 0.61 -0.75 4.35 4.33 2fqtA1 LEU 153 HB2 -0.01 0.14 0.05 -0.04 1.64 1.78 2fqtA1 LEU 153 HB3 0.01 -0.10 0.10 -0.04 1.64 1.62 2fqtA1 LEU 153 HG -0.02 0.19 -0.05 -0.04 1.64 1.72 2fqtA1 LEU 153 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 2fqtA1 LEU 153 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.67 2fqtA1 LYS 154 H -0.04 0.47 -0.45 -0.55 8.42 7.85 2fqtA1 LYS 154 HA -0.00 0.03 0.78 -0.75 4.32 4.37 2fqtA1 LYS 154 HB2 -0.03 0.22 0.29 -0.04 1.87 2.31 2fqtA1 LYS 154 HB3 -0.00 -0.24 0.08 -0.04 1.79 1.58 2fqtA1 LYS 154 HG2 0.00 -0.06 -0.00 -0.04 1.46 1.35 2fqtA1 LYS 154 HG3 -0.02 0.26 0.08 -0.04 1.46 1.73 2fqtA1 LYS 154 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.66 2fqtA1 LYS 154 HD3 -0.00 0.06 0.01 -0.04 1.68 1.71 2fqtA1 LYS 154 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2fqtA1 LYS 154 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 2fqtA1 VAL 155 H -0.10 0.23 0.03 -0.55 8.24 7.86 2fqtA1 VAL 155 HA -0.55 0.16 0.28 -0.75 4.13 3.26 2fqtA1 VAL 155 HB -0.44 -0.04 0.06 -0.04 2.12 1.66 2fqtA1 VAL 155 HG13 -1.47 -0.01 -0.12 -0.04 0.97 -0.67 2fqtA1 VAL 155 HG23 -0.21 0.02 -0.02 -0.04 0.95 0.70 2fqtA1 PHE 156 H 0.04 0.02 -0.26 -0.55 8.34 7.59 2fqtA1 PHE 156 HA -0.08 0.26 0.88 -0.75 4.62 4.93 2fqtA1 PHE 156 HB2 -0.05 -0.07 0.04 -0.04 3.15 3.02 2fqtA1 PHE 156 HB3 -0.04 0.14 0.14 -0.04 3.06 3.26 2fqtA1 PHE 156 HD2 -0.07 0.06 -0.21 -0.04 7.28 7.01 2fqtA1 PHE 156 HE2 -0.08 -0.02 -0.06 -0.04 7.38 7.18 2fqtA1 PHE 156 HZ -0.09 -0.02 -0.05 -0.04 7.32 7.12 2fqtA1 GLY 157 H -0.03 0.52 -0.45 -0.55 8.43 7.92 2fqtA1 GLY 157 HA2 -0.00 0.14 0.17 -0.51 4.01 3.81 2fqtA1 GLY 157 HA3 0.03 0.13 0.27 -0.51 4.01 3.93