============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 12 1.040 21.641 43.937 24.135 -99.200 -91.000 TRP6 12 1.020 20.133 44.984 25.636 -99.200 -91.000 TYR 13 0.840 23.735 40.885 21.753 -99.200 -91.000 PHE 20 1.000 17.408 39.187 40.287 -99.200 -91.000 PHE 47 1.000 7.595 39.165 29.577 -99.200 -91.000 TYR 51 0.840 4.023 35.887 16.534 -99.200 -91.000 TYR 52 0.840 8.388 34.848 26.206 -99.200 -91.000 PHE 56 1.000 4.985 31.900 33.837 -99.200 -91.000 HIS 74 0.900 18.726 52.191 45.909 -99.200 -91.000 TYR 80 0.840 18.280 48.128 43.674 -99.200 -91.000 HIS 82 0.900 16.804 44.405 39.966 -99.200 -91.000 PHE 83 1.000 12.940 50.692 36.017 -99.200 -91.000 HIS 107 0.900 36.850 36.407 9.117 -99.200 -91.000 TYR 115 0.840 37.270 30.862 30.144 -99.200 -91.000 TRP 116 1.040 28.588 26.280 25.232 -99.200 -91.000 TRP6 116 1.020 27.336 28.240 24.806 -99.200 -91.000 PHE 119 1.000 23.120 27.391 29.363 -99.200 -91.000 PHE 131 1.000 20.773 36.784 28.027 -99.200 -91.000 HIS 135 0.900 28.944 37.637 27.671 -99.200 -91.000 HIS 141 0.900 34.611 32.040 19.605 -99.200 -91.000 TYR 144 0.840 28.299 42.289 17.578 -99.200 -91.000 TYR 153 0.840 24.395 31.367 9.907 -99.200 -91.000 TRP 154 1.040 21.840 33.360 17.461 -99.200 -91.000 TRP6 154 1.020 19.685 32.372 17.636 -99.200 -91.000 TYR 164 0.840 12.984 28.157 17.441 -99.200 -91.000 PHE 172 1.000 15.747 37.566 19.940 -99.200 -91.000 TYR 174 0.840 14.887 41.497 23.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qilC1 SER 1 HA 0.03 -0.03 0.16 -0.75 4.49 3.90 2qilC1 SER 1 HB2 0.02 -0.05 -0.04 -0.04 3.95 3.84 2qilC1 SER 1 HB3 0.03 0.06 0.07 -0.04 3.93 4.05 2qilC1 THR 2 H 0.04 0.19 0.12 -0.55 8.28 8.08 2qilC1 THR 2 HA 0.05 0.13 0.67 -0.75 4.39 4.48 2qilC1 THR 2 HB 0.07 -0.07 0.03 -0.04 4.32 4.30 2qilC1 THR 2 HG23 0.07 0.05 -0.46 -0.04 1.22 0.84 2qilC1 ASN 3 H 0.04 0.11 0.14 -0.55 8.53 8.27 2qilC1 ASN 3 HA 0.02 0.22 0.71 -0.75 4.76 4.95 2qilC1 ASN 3 HB2 0.02 0.06 0.17 -0.04 2.88 3.09 2qilC1 ASN 3 HB3 0.03 0.09 0.15 -0.04 2.79 3.02 2qilC1 ASN 3 HD21 0.01 0.06 0.09 -0.04 7.03 7.14 2qilC1 ASN 3 HD22 0.01 0.11 0.10 -0.04 7.74 7.92 2qilC1 ASP 4 H 0.01 0.20 0.18 -0.55 8.40 8.24 2qilC1 ASP 4 HA 0.01 0.15 0.52 -0.75 4.63 4.56 2qilC1 ASP 4 HB2 0.01 -0.01 0.14 -0.04 2.71 2.80 2qilC1 ASP 4 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 2qilC1 ASN 5 H 0.00 0.06 -0.15 -0.55 8.53 7.90 2qilC1 ASN 5 HA -0.02 0.10 0.49 -0.75 4.76 4.58 2qilC1 ASN 5 HB2 -0.00 0.00 0.12 -0.04 2.88 2.96 2qilC1 ASN 5 HB3 0.00 -0.05 0.11 -0.04 2.79 2.82 2qilC1 ASN 5 HD21 0.01 0.42 0.10 -0.04 7.03 7.52 2qilC1 ASN 5 HD22 0.01 -0.08 -0.00 -0.04 7.74 7.63 2qilC1 ILE 6 H 0.00 0.04 -0.22 -0.55 8.25 7.53 2qilC1 ILE 6 HA -0.13 0.10 0.40 -0.75 4.18 3.81 2qilC1 ILE 6 HB 0.04 0.06 0.10 -0.04 1.89 2.06 2qilC1 ILE 6 HG12 0.04 -0.15 0.10 -0.04 1.49 1.45 2qilC1 ILE 6 HG13 0.09 0.01 0.10 -0.04 1.21 1.37 2qilC1 ILE 6 HG23 0.14 0.04 -0.05 -0.04 0.93 1.02 2qilC1 ILE 6 HD13 0.11 0.04 0.09 -0.04 0.88 1.08 2qilC1 LYS 7 H 0.01 0.24 -0.30 -0.55 8.42 7.81 2qilC1 LYS 7 HA 0.05 0.13 0.46 -0.75 4.32 4.21 2qilC1 LYS 7 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 2qilC1 LYS 7 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 2qilC1 LYS 7 HG2 0.05 0.05 -0.02 -0.04 1.46 1.49 2qilC1 LYS 7 HG3 0.03 0.14 -0.10 -0.04 1.46 1.50 2qilC1 LYS 7 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.56 2qilC1 LYS 7 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 2qilC1 LYS 7 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2qilC1 LYS 7 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 2qilC1 ASP 8 H -0.01 0.39 -0.22 -0.55 8.40 8.02 2qilC1 ASP 8 HA 0.04 0.04 0.44 -0.75 4.63 4.39 2qilC1 ASP 8 HB2 -0.02 0.19 0.21 -0.04 2.71 3.05 2qilC1 ASP 8 HB3 -0.02 -0.05 0.00 -0.04 2.70 2.59 2qilC1 LEU 9 H -0.10 0.36 -0.16 -0.55 8.37 7.93 2qilC1 LEU 9 HA 0.14 -0.02 0.44 -0.75 4.35 4.16 2qilC1 LEU 9 HB2 -0.90 0.13 0.05 -0.04 1.64 0.87 2qilC1 LEU 9 HB3 -0.33 -0.01 -0.04 -0.04 1.64 1.23 2qilC1 LEU 9 HG -0.13 0.16 0.00 -0.04 1.64 1.64 2qilC1 LEU 9 HD13 -0.13 0.02 -0.26 -0.04 0.93 0.52 2qilC1 LEU 9 HD23 0.11 -0.04 -0.16 -0.04 0.89 0.75 2qilC1 LEU 10 H -0.03 0.43 -0.24 -0.55 8.37 7.99 2qilC1 LEU 10 HA 0.39 0.06 0.36 -0.75 4.35 4.41 2qilC1 LEU 10 HB2 0.14 0.15 0.17 -0.04 1.64 2.06 2qilC1 LEU 10 HB3 0.13 0.02 0.03 -0.04 1.64 1.77 2qilC1 LEU 10 HG 0.24 0.07 -0.17 -0.04 1.64 1.74 2qilC1 LEU 10 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.90 2qilC1 LEU 10 HD23 0.20 -0.01 -0.05 -0.04 0.89 0.99 2qilC1 ASP 11 H 0.12 0.40 -0.20 -0.55 8.40 8.17 2qilC1 ASP 11 HA 0.11 0.04 0.43 -0.75 4.63 4.45 2qilC1 ASP 11 HB2 0.10 0.11 0.19 -0.04 2.71 3.07 2qilC1 ASP 11 HB3 0.11 -0.03 -0.04 -0.04 2.70 2.69 2qilC1 TRP 12 H 0.27 0.44 -0.16 -0.55 7.97 7.97 2qilC1 TRP 12 HA -0.07 0.03 0.48 -0.75 4.62 4.30 2qilC1 TRP 12 HB2 -0.09 -0.02 0.10 -0.04 3.23 3.18 2qilC1 TRP 12 HB3 -0.19 0.01 0.17 -0.04 3.23 3.19 2qilC1 TRP 12 HD1 -1.97 0.02 -0.13 -0.04 7.22 5.10 2qilC1 TRP 12 HE1 -0.08 -0.08 -0.05 -0.04 10.20 9.94 2qilC1 TRP 12 HE3 -0.07 0.01 0.02 -0.04 7.59 7.51 2qilC1 TRP 12 HZ2 0.13 -0.07 -0.03 -0.04 7.44 7.43 2qilC1 TRP 12 HZ3 -0.05 0.07 0.04 -0.04 7.13 7.15 2qilC1 TRP 12 HH2 -0.08 -0.04 -0.13 -0.04 7.19 6.91 2qilC1 TYR 13 H 0.38 0.66 -0.04 -0.55 8.29 8.74 2qilC1 TYR 13 HA 0.05 0.13 0.56 -0.75 4.56 4.55 2qilC1 TYR 13 HB2 0.41 0.13 0.00 -0.04 3.06 3.57 2qilC1 TYR 13 HB3 0.33 -0.05 -0.09 -0.04 2.98 3.12 2qilC1 TYR 13 HD2 0.38 0.13 0.01 -0.04 7.15 7.63 2qilC1 TYR 13 HE2 0.42 -0.06 -0.10 -0.04 6.85 7.07 2qilC1 SER 14 H 0.21 0.33 -0.28 -0.55 8.46 8.18 2qilC1 SER 14 HA 0.26 0.07 0.72 -0.75 4.49 4.78 2qilC1 SER 14 HB2 0.12 -0.10 0.04 -0.04 3.95 3.97 2qilC1 SER 14 HB3 0.17 0.01 0.07 -0.04 3.93 4.15 2qilC1 SER 15 H 0.01 0.21 -0.19 -0.55 8.46 7.95 2qilC1 SER 15 HA -0.01 -0.01 0.52 -0.75 4.49 4.23 2qilC1 SER 15 HB2 -0.10 -0.18 0.16 -0.04 3.95 3.78 2qilC1 SER 15 HB3 -0.04 0.02 0.14 -0.04 3.93 4.01 2qilC1 GLY 16 H -0.13 -0.03 0.11 -0.55 8.43 7.83 2qilC1 GLY 16 HA2 -0.31 0.24 0.57 -0.51 4.01 4.00 2qilC1 GLY 16 HA3 -0.18 -0.05 0.40 -0.51 4.01 3.67 2qilC1 SER 17 H -0.24 0.16 0.19 -0.55 8.46 8.03 2qilC1 SER 17 HA -0.41 0.15 0.81 -0.75 4.49 4.29 2qilC1 SER 17 HB2 -0.32 0.08 0.07 -0.04 3.95 3.74 2qilC1 SER 17 HB3 -1.02 0.05 -0.07 -0.04 3.93 2.85 2qilC1 ASP 18 H -0.13 0.74 0.28 -0.55 8.40 8.74 2qilC1 ASP 18 HA -0.16 0.16 0.88 -0.75 4.63 4.75 2qilC1 ASP 18 HB2 0.04 -0.07 -0.05 -0.04 2.71 2.59 2qilC1 ASP 18 HB3 0.13 -0.00 -0.12 -0.04 2.70 2.67 2qilC1 THR 19 H -0.38 0.24 0.13 -0.55 8.28 7.73 2qilC1 THR 19 HA -0.04 0.38 0.99 -0.75 4.39 4.95 2qilC1 THR 19 HB -0.19 -0.02 0.12 -0.04 4.32 4.19 2qilC1 THR 19 HG23 -0.05 0.00 -0.05 -0.04 1.22 1.07 2qilC1 PHE 20 H 0.09 0.60 0.32 -0.55 8.34 8.80 2qilC1 PHE 20 HA -0.04 0.14 0.74 -0.75 4.62 4.71 2qilC1 PHE 20 HB2 -0.06 -0.04 -0.01 -0.04 3.15 3.00 2qilC1 PHE 20 HB3 -0.05 -0.03 -0.01 -0.04 3.06 2.93 2qilC1 PHE 20 HD2 -0.09 -0.04 -0.17 -0.04 7.28 6.94 2qilC1 PHE 20 HE2 -0.21 -0.01 -0.11 -0.04 7.38 7.00 2qilC1 PHE 20 HZ -0.29 0.02 -0.09 -0.04 7.32 6.92 2qilC1 THR 21 H 0.08 0.23 0.18 -0.55 8.28 8.22 2qilC1 THR 21 HA 0.04 0.14 1.17 -0.75 4.39 4.98 2qilC1 THR 21 HB 0.01 0.05 0.06 -0.04 4.32 4.39 2qilC1 THR 21 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.06 2qilC1 ASN 22 H 0.00 0.19 0.16 -0.55 8.53 8.33 2qilC1 ASN 22 HA -0.01 0.02 0.34 -0.75 4.76 4.35 2qilC1 ASN 22 HB2 0.00 -0.08 -0.26 -0.04 2.88 2.51 2qilC1 ASN 22 HB3 0.01 0.10 0.16 -0.04 2.79 3.02 2qilC1 ASN 22 HD21 -0.00 -0.00 0.04 -0.04 7.03 7.02 2qilC1 ASN 22 HD22 -0.00 0.00 0.13 -0.04 7.74 7.83 2qilC1 SER 23 H -0.02 0.33 -0.01 -0.55 8.46 8.22 2qilC1 SER 23 HA -0.02 0.12 0.55 -0.75 4.49 4.39 2qilC1 SER 23 HB2 -0.05 -0.03 -0.19 -0.04 3.95 3.63 2qilC1 SER 23 HB3 -0.07 0.07 -0.22 -0.04 3.93 3.67 2qilC1 GLU 24 H -0.05 0.67 0.31 -0.55 8.60 8.99 2qilC1 GLU 24 HA -0.04 0.36 1.00 -0.75 4.29 4.86 2qilC1 GLU 24 HB2 -0.02 0.03 -0.06 -0.04 2.09 2.00 2qilC1 GLU 24 HB3 -0.03 -0.05 0.12 -0.04 1.99 2.00 2qilC1 GLU 24 HG2 -0.02 0.06 -0.23 -0.04 2.34 2.11 2qilC1 GLU 24 HG3 -0.01 0.14 -0.06 -0.04 2.34 2.36 2qilC1 VAL 25 H -0.04 0.75 0.17 -0.55 8.24 8.58 2qilC1 VAL 25 HA -0.03 0.04 0.54 -0.75 4.13 3.93 2qilC1 VAL 25 HB 0.01 -0.03 0.05 -0.04 2.12 2.12 2qilC1 VAL 25 HG13 0.03 0.02 -0.42 -0.04 0.97 0.56 2qilC1 VAL 25 HG23 -0.07 0.02 -0.22 -0.04 0.95 0.64 2qilC1 LEU 26 H -0.01 0.58 0.50 -0.55 8.37 8.90 2qilC1 LEU 26 HA -0.00 0.13 0.85 -0.75 4.35 4.57 2qilC1 LEU 26 HB2 -0.01 0.12 0.01 -0.04 1.64 1.72 2qilC1 LEU 26 HB3 -0.00 -0.03 -0.07 -0.04 1.64 1.49 2qilC1 LEU 26 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 2qilC1 LEU 26 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.76 2qilC1 LEU 26 HD23 -0.02 -0.02 -0.19 -0.04 0.89 0.61 2qilC1 ASP 27 H 0.01 0.38 0.36 -0.55 8.40 8.61 2qilC1 ASP 27 HA 0.01 0.13 0.64 -0.75 4.63 4.66 2qilC1 ASP 27 HB2 0.01 0.12 -0.21 -0.04 2.71 2.59 2qilC1 ASP 27 HB3 0.01 -0.09 -0.03 -0.04 2.70 2.55 2qilC1 ASN 28 H 0.02 0.29 0.14 -0.55 8.53 8.43 2qilC1 ASN 28 HA 0.03 0.14 0.89 -0.75 4.76 5.06 2qilC1 ASN 28 HB2 0.03 -0.02 -0.19 -0.04 2.88 2.66 2qilC1 ASN 28 HB3 0.01 -0.03 0.08 -0.04 2.79 2.81 2qilC1 ASN 28 HD21 -0.05 0.51 -0.03 -0.04 7.03 7.42 2qilC1 ASN 28 HD22 0.02 0.41 -0.14 -0.04 7.74 7.99 2qilC1 SER 29 H 0.03 0.75 0.32 -0.55 8.46 9.01 2qilC1 SER 29 HA 0.01 0.15 0.84 -0.75 4.49 4.74 2qilC1 SER 29 HB2 0.03 0.07 -0.11 -0.04 3.95 3.90 2qilC1 SER 29 HB3 0.02 -0.05 0.10 -0.04 3.93 3.95 2qilC1 LEU 30 H 0.01 0.11 0.14 -0.55 8.37 8.09 2qilC1 LEU 30 HA 0.01 0.06 0.42 -0.75 4.35 4.08 2qilC1 LEU 30 HB2 0.00 0.00 0.14 -0.04 1.64 1.75 2qilC1 LEU 30 HB3 0.01 -0.02 0.18 -0.04 1.64 1.78 2qilC1 LEU 30 HG 0.01 0.05 -0.15 -0.04 1.64 1.51 2qilC1 LEU 30 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 2qilC1 LEU 30 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 2qilC1 GLY 31 H 0.04 0.16 0.28 -0.55 8.43 8.37 2qilC1 GLY 31 HA2 0.10 0.32 0.46 -0.51 4.01 4.39 2qilC1 GLY 31 HA3 0.06 0.05 0.37 -0.51 4.01 3.98 2qilC1 SER 32 H 0.10 0.50 -0.23 -0.55 8.46 8.28 2qilC1 SER 32 HA 0.29 0.14 0.72 -0.75 4.49 4.89 2qilC1 SER 32 HB2 0.08 0.02 0.02 -0.04 3.95 4.04 2qilC1 SER 32 HB3 0.07 0.06 -0.24 -0.04 3.93 3.78 2qilC1 MET 33 H 0.21 0.52 0.35 -0.55 8.47 8.99 2qilC1 MET 33 HA 0.07 0.20 0.97 -0.75 4.52 5.01 2qilC1 MET 33 HB2 0.24 -0.08 -0.02 -0.04 2.15 2.25 2qilC1 MET 33 HB3 0.07 0.05 0.01 -0.04 2.03 2.12 2qilC1 MET 33 HG2 0.01 0.08 -0.02 -0.04 2.63 2.66 2qilC1 MET 33 HG3 0.04 -0.07 -0.35 -0.04 2.56 2.15 2qilC1 MET 33 HE3 0.08 0.01 -0.16 -0.04 2.10 1.99 2qilC1 ARG 34 H 0.03 0.57 0.32 -0.55 8.46 8.83 2qilC1 ARG 34 HA -0.00 0.29 1.00 -0.75 4.34 4.87 2qilC1 ARG 34 HB2 0.01 0.02 -0.04 -0.04 1.90 1.85 2qilC1 ARG 34 HB3 0.01 -0.10 0.15 -0.04 1.80 1.81 2qilC1 ARG 34 HG2 -0.02 0.00 -0.18 -0.04 1.67 1.43 2qilC1 ARG 34 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.62 2qilC1 ARG 34 HD2 -0.00 0.00 -0.08 -0.04 3.22 3.11 2qilC1 ARG 34 HD3 -0.00 -0.02 -0.11 -0.04 3.22 3.05 2qilC1 ILE 35 H -0.04 0.62 0.34 -0.55 8.25 8.62 2qilC1 ILE 35 HA -0.03 0.19 1.07 -0.75 4.18 4.64 2qilC1 ILE 35 HB -0.05 -0.02 -0.05 -0.04 1.89 1.73 2qilC1 ILE 35 HG12 -0.04 0.03 -0.29 -0.04 1.49 1.14 2qilC1 ILE 35 HG13 0.00 -0.07 -0.72 -0.04 1.21 0.39 2qilC1 ILE 35 HG23 -0.08 -0.00 -0.41 -0.04 0.93 0.39 2qilC1 ILE 35 HD13 0.02 0.00 -0.27 -0.04 0.88 0.59 2qilC1 LYS 36 H -0.05 0.75 0.32 -0.55 8.42 8.89 2qilC1 LYS 36 HA -0.07 0.27 1.08 -0.75 4.32 4.86 2qilC1 LYS 36 HB2 -0.03 -0.04 0.02 -0.04 1.87 1.78 2qilC1 LYS 36 HB3 -0.03 -0.04 0.16 -0.04 1.79 1.84 2qilC1 LYS 36 HG2 -0.03 0.09 -0.23 -0.04 1.46 1.25 2qilC1 LYS 36 HG3 -0.03 0.11 -0.02 -0.04 1.46 1.47 2qilC1 LYS 36 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.55 2qilC1 LYS 36 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 2qilC1 LYS 36 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2qilC1 LYS 36 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 2qilC1 ASN 37 H -0.11 0.70 0.19 -0.55 8.53 8.76 2qilC1 ASN 37 HA -0.08 0.09 0.61 -0.75 4.76 4.62 2qilC1 ASN 37 HB2 -0.19 -0.10 0.00 -0.04 2.88 2.55 2qilC1 ASN 37 HB3 -0.14 -0.04 0.05 -0.04 2.79 2.62 2qilC1 ASN 37 HD21 -0.63 -0.01 -0.34 -0.04 7.03 6.02 2qilC1 ASN 37 HD22 -0.46 -0.05 -0.27 -0.04 7.74 6.92 2qilC1 THR 38 H 0.03 0.18 0.12 -0.55 8.28 8.06 2qilC1 THR 38 HA 0.00 0.15 0.33 -0.75 4.39 4.13 2qilC1 THR 38 HB 0.02 0.03 0.10 -0.04 4.32 4.43 2qilC1 THR 38 HG23 0.01 0.01 0.06 -0.04 1.22 1.27 2qilC1 ASP 39 H 0.06 -0.01 -0.26 -0.55 8.40 7.64 2qilC1 ASP 39 HA 0.02 0.22 0.76 -0.75 4.63 4.87 2qilC1 ASP 39 HB2 0.02 0.05 0.16 -0.04 2.71 2.91 2qilC1 ASP 39 HB3 0.07 0.00 0.07 -0.04 2.70 2.81 2qilC1 GLY 40 H -0.00 0.48 -0.35 -0.55 8.43 8.01 2qilC1 GLY 40 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 2qilC1 GLY 40 HA3 -0.01 0.17 0.78 -0.51 4.01 4.44 2qilC1 SER 41 H -0.00 -0.08 -0.19 -0.55 8.46 7.65 2qilC1 SER 41 HA 0.02 0.16 0.63 -0.75 4.49 4.55 2qilC1 SER 41 HB2 0.14 0.14 0.08 -0.04 3.95 4.27 2qilC1 SER 41 HB3 0.09 -0.00 0.03 -0.04 3.93 4.00 2qilC1 ILE 42 H -0.03 0.67 0.43 -0.55 8.25 8.77 2qilC1 ILE 42 HA -0.07 0.31 1.04 -0.75 4.18 4.70 2qilC1 ILE 42 HB -0.10 -0.06 0.10 -0.04 1.89 1.79 2qilC1 ILE 42 HG12 -0.04 0.02 -0.10 -0.04 1.49 1.34 2qilC1 ILE 42 HG13 -0.04 -0.05 -0.06 -0.04 1.21 1.01 2qilC1 ILE 42 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.71 2qilC1 ILE 42 HD13 -0.04 0.03 -0.09 -0.04 0.88 0.75 2qilC1 SER 43 H -0.10 0.66 0.33 -0.55 8.46 8.81 2qilC1 SER 43 HA -0.10 0.14 1.00 -0.75 4.49 4.77 2qilC1 SER 43 HB2 -0.14 -0.02 -0.00 -0.04 3.95 3.74 2qilC1 SER 43 HB3 -0.09 0.02 -0.17 -0.04 3.93 3.64 2qilC1 LEU 44 H -0.16 0.60 0.23 -0.55 8.37 8.50 2qilC1 LEU 44 HA -0.01 0.27 0.97 -0.75 4.35 4.82 2qilC1 LEU 44 HB2 -0.06 0.01 0.27 -0.04 1.64 1.81 2qilC1 LEU 44 HB3 0.04 0.02 0.06 -0.04 1.64 1.72 2qilC1 LEU 44 HG -0.16 -0.06 -0.14 -0.04 1.64 1.23 2qilC1 LEU 44 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.82 2qilC1 LEU 44 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2qilC1 ILE 45 H 0.05 0.56 0.22 -0.55 8.25 8.53 2qilC1 ILE 45 HA -0.06 0.29 0.95 -0.75 4.18 4.60 2qilC1 ILE 45 HB 0.18 -0.04 -0.04 -0.04 1.89 1.95 2qilC1 ILE 45 HG12 -0.01 0.00 -0.50 -0.04 1.49 0.94 2qilC1 ILE 45 HG13 0.03 0.02 -0.42 -0.04 1.21 0.80 2qilC1 ILE 45 HG23 -0.30 0.01 -0.26 -0.04 0.93 0.33 2qilC1 ILE 45 HD13 0.06 0.01 -0.24 -0.04 0.88 0.67 2qilC1 ILE 46 H -0.20 0.42 0.35 -0.55 8.25 8.27 2qilC1 ILE 46 HA -0.05 0.32 1.22 -0.75 4.18 4.91 2qilC1 ILE 46 HB -0.05 0.07 0.11 -0.04 1.89 1.98 2qilC1 ILE 46 HG12 -0.12 0.13 0.28 -0.04 1.49 1.74 2qilC1 ILE 46 HG13 -0.16 -0.08 0.02 -0.04 1.21 0.94 2qilC1 ILE 46 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 2qilC1 ILE 46 HD13 -0.06 -0.00 -0.00 -0.04 0.88 0.77 2qilC1 PHE 47 H 0.08 0.81 0.11 -0.55 8.34 8.79 2qilC1 PHE 47 HA -0.01 0.06 0.85 -0.75 4.62 4.76 2qilC1 PHE 47 HB2 -0.06 -0.06 0.08 -0.04 3.15 3.07 2qilC1 PHE 47 HB3 -0.15 0.22 0.19 -0.04 3.06 3.28 2qilC1 PHE 47 HD2 -0.30 0.06 -0.11 -0.04 7.28 6.89 2qilC1 PHE 47 HE2 -0.05 -0.10 -0.13 -0.04 7.38 7.05 2qilC1 PHE 47 HZ 0.03 -0.00 -0.22 -0.04 7.32 7.09 2qilC1 PRO 48 HA 0.05 0.15 0.64 -0.51 4.44 4.78 2qilC1 PRO 48 HB2 0.06 -0.01 0.03 -0.04 2.28 2.32 2qilC1 PRO 48 HB3 0.02 0.02 0.05 -0.04 2.02 2.06 2qilC1 PRO 48 HG2 0.17 0.16 -0.22 -0.04 2.03 2.09 2qilC1 PRO 48 HG3 0.05 -0.02 -0.07 -0.04 2.03 1.95 2qilC1 PRO 48 HD2 0.05 0.10 0.18 -0.04 3.68 3.97 2qilC1 PRO 48 HD3 -0.06 0.10 -0.22 -0.04 3.65 3.43 2qilC1 SER 49 H 0.16 0.09 -0.19 -0.55 8.46 7.98 2qilC1 SER 49 HA 0.06 0.39 0.87 -0.75 4.49 5.06 2qilC1 SER 49 HB2 0.23 0.01 -0.13 -0.04 3.95 4.01 2qilC1 SER 49 HB3 0.28 -0.02 0.07 -0.04 3.93 4.22 2qilC1 PRO 50 HA -0.09 0.11 0.50 -0.51 4.44 4.45 2qilC1 PRO 50 HB2 -0.35 0.02 0.02 -0.04 2.28 1.92 2qilC1 PRO 50 HB3 -0.17 0.02 0.11 -0.04 2.02 1.94 2qilC1 PRO 50 HG2 -1.20 -0.00 0.10 -0.04 2.03 0.88 2qilC1 PRO 50 HG3 -0.34 0.03 0.11 -0.04 2.03 1.79 2qilC1 PRO 50 HD2 -0.11 0.27 0.34 -0.04 3.68 4.14 2qilC1 PRO 50 HD3 -0.09 0.17 0.20 -0.04 3.65 3.89 2qilC1 TYR 51 H -0.21 0.13 -0.28 -0.55 8.29 7.38 2qilC1 TYR 51 HA 0.09 0.09 0.46 -0.75 4.56 4.45 2qilC1 TYR 51 HB2 0.14 0.40 -0.03 -0.04 3.06 3.52 2qilC1 TYR 51 HB3 0.10 -0.08 0.11 -0.04 2.98 3.07 2qilC1 TYR 51 HD2 0.07 0.05 -0.07 -0.04 7.15 7.17 2qilC1 TYR 51 HE2 0.04 -0.01 0.03 -0.04 6.85 6.87 2qilC1 TYR 52 H 0.25 0.20 -0.54 -0.55 8.29 7.65 2qilC1 TYR 52 HA 0.10 0.09 0.63 -0.75 4.56 4.62 2qilC1 TYR 52 HB2 0.19 0.04 -0.58 -0.04 3.06 2.66 2qilC1 TYR 52 HB3 0.23 -0.02 -0.04 -0.04 2.98 3.11 2qilC1 TYR 52 HD2 0.19 0.03 -0.08 -0.04 7.15 7.25 2qilC1 TYR 52 HE2 0.21 -0.11 0.04 -0.04 6.85 6.95 2qilC1 SER 53 H 0.11 0.25 -0.19 -0.55 8.46 8.07 2qilC1 SER 53 HA -0.14 0.14 0.71 -0.75 4.49 4.44 2qilC1 SER 53 HB2 -0.01 0.11 -0.06 -0.04 3.95 3.95 2qilC1 SER 53 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.96 2qilC1 PRO 54 HA -0.18 -0.03 0.39 -0.51 4.44 4.10 2qilC1 PRO 54 HB2 -0.26 0.04 -0.02 -0.04 2.28 2.00 2qilC1 PRO 54 HB3 0.09 -0.01 -0.02 -0.04 2.02 2.03 2qilC1 PRO 54 HG2 -1.96 0.01 -0.04 -0.04 2.03 0.00 2qilC1 PRO 54 HG3 -0.67 0.03 -0.04 -0.04 2.03 1.31 2qilC1 PRO 54 HD2 -0.70 0.10 0.11 -0.04 3.68 3.15 2qilC1 PRO 54 HD3 -0.75 0.32 0.03 -0.04 3.65 3.21 2qilC1 ALA 55 H -0.46 0.08 0.12 -0.55 8.40 7.60 2qilC1 ALA 55 HA -0.13 0.31 0.80 -0.75 4.34 4.56 2qilC1 ALA 55 HB3 -0.17 0.01 0.08 -0.04 1.41 1.30 2qilC1 PHE 56 H -0.27 0.01 -0.33 -0.55 8.34 7.21 2qilC1 PHE 56 HA -0.02 0.01 0.33 -0.75 4.62 4.19 2qilC1 PHE 56 HB2 -0.04 0.00 -0.11 -0.04 3.15 2.96 2qilC1 PHE 56 HB3 -0.02 0.06 -0.09 -0.04 3.06 2.97 2qilC1 PHE 56 HD2 -0.05 0.03 -0.11 -0.04 7.28 7.12 2qilC1 PHE 56 HE2 0.00 0.02 -0.12 -0.04 7.38 7.23 2qilC1 PHE 56 HZ 0.04 -0.08 -0.22 -0.04 7.32 7.02 2qilC1 THR 57 H 0.11 0.06 0.15 -0.55 8.28 8.05 2qilC1 THR 57 HA 0.04 0.17 0.67 -0.75 4.39 4.51 2qilC1 THR 57 HB 0.03 0.03 0.07 -0.04 4.32 4.41 2qilC1 THR 57 HG23 0.01 0.03 0.01 -0.04 1.22 1.22 2qilC1 LYS 58 H 0.03 0.12 0.07 -0.55 8.42 8.08 2qilC1 LYS 58 HA 0.02 0.04 0.18 -0.75 4.32 3.80 2qilC1 LYS 58 HB2 0.01 0.00 -0.00 -0.04 1.87 1.85 2qilC1 LYS 58 HB3 0.01 -0.05 0.14 -0.04 1.79 1.85 2qilC1 LYS 58 HG2 0.01 -0.02 -0.16 -0.04 1.46 1.24 2qilC1 LYS 58 HG3 0.01 0.12 0.06 -0.04 1.46 1.60 2qilC1 LYS 58 HD2 0.01 0.10 0.09 -0.04 1.69 1.85 2qilC1 LYS 58 HD3 0.01 -0.08 0.03 -0.04 1.68 1.60 2qilC1 LYS 58 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2qilC1 LYS 58 HE3 0.00 0.03 0.05 -0.04 2.99 3.03 2qilC1 GLY 59 H 0.01 0.58 0.29 -0.55 8.43 8.75 2qilC1 GLY 59 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 2qilC1 GLY 59 HA3 0.01 0.14 0.76 -0.51 4.01 4.41 2qilC1 GLU 60 H 0.03 0.46 -0.16 -0.55 8.60 8.39 2qilC1 GLU 60 HA 0.02 0.08 0.53 -0.75 4.29 4.17 2qilC1 GLU 60 HB2 0.10 0.09 0.05 -0.04 2.09 2.29 2qilC1 GLU 60 HB3 0.08 0.01 0.02 -0.04 1.99 2.05 2qilC1 GLU 60 HG2 0.07 0.02 0.02 -0.04 2.34 2.41 2qilC1 GLU 60 HG3 0.08 0.07 -0.01 -0.04 2.34 2.44 2qilC1 LYS 61 H -0.01 0.10 0.22 -0.55 8.42 8.17 2qilC1 LYS 61 HA -0.06 0.50 0.86 -0.75 4.32 4.87 2qilC1 LYS 61 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.91 2qilC1 LYS 61 HB3 -0.03 -0.09 -0.04 -0.04 1.79 1.58 2qilC1 LYS 61 HG2 -0.01 -0.06 -0.00 -0.04 1.46 1.35 2qilC1 LYS 61 HG3 -0.02 0.10 -0.12 -0.04 1.46 1.38 2qilC1 LYS 61 HD2 -0.02 0.07 -0.25 -0.04 1.69 1.45 2qilC1 LYS 61 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2qilC1 LYS 61 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.85 2qilC1 LYS 61 HE3 -0.01 0.17 -0.11 -0.04 2.99 2.99 2qilC1 VAL 62 H -0.11 0.54 0.20 -0.55 8.24 8.31 2qilC1 VAL 62 HA -0.21 0.15 0.86 -0.75 4.13 4.18 2qilC1 VAL 62 HB -0.33 0.08 0.04 -0.04 2.12 1.88 2qilC1 VAL 62 HG13 -0.98 -0.03 -0.44 -0.04 0.97 -0.51 2qilC1 VAL 62 HG23 -0.17 -0.01 -0.31 -0.04 0.95 0.42 2qilC1 ASP 63 H -0.07 0.66 0.26 -0.55 8.40 8.71 2qilC1 ASP 63 HA 0.01 0.08 1.02 -0.75 4.63 4.99 2qilC1 ASP 63 HB2 0.01 0.07 -0.00 -0.04 2.71 2.74 2qilC1 ASP 63 HB3 0.02 0.06 0.04 -0.04 2.70 2.78 2qilC1 LEU 64 H 0.08 0.77 0.38 -0.55 8.37 9.05 2qilC1 LEU 64 HA 0.11 0.37 0.98 -0.75 4.35 5.05 2qilC1 LEU 64 HB2 0.20 -0.06 0.11 -0.04 1.64 1.85 2qilC1 LEU 64 HB3 0.18 0.03 -0.07 -0.04 1.64 1.73 2qilC1 LEU 64 HG 0.08 0.07 -0.15 -0.04 1.64 1.60 2qilC1 LEU 64 HD13 0.01 0.04 -0.50 -0.04 0.93 0.44 2qilC1 LEU 64 HD23 -0.06 -0.02 -0.21 -0.04 0.89 0.56 2qilC1 ASN 65 H 0.14 0.56 0.07 -0.55 8.53 8.74 2qilC1 ASN 65 HA 0.13 0.16 0.64 -0.75 4.76 4.93 2qilC1 ASN 65 HB2 0.07 -0.11 0.21 -0.04 2.88 3.01 2qilC1 ASN 65 HB3 0.12 0.01 0.12 -0.04 2.79 3.00 2qilC1 ASN 65 HD21 0.03 0.00 -0.20 -0.04 7.03 6.82 2qilC1 ASN 65 HD22 0.06 -0.08 -0.54 -0.04 7.74 7.14 2qilC1 THR 66 H 0.11 0.62 0.20 -0.55 8.28 8.67 2qilC1 THR 66 HA 0.28 0.16 0.81 -0.75 4.39 4.89 2qilC1 THR 66 HB 0.14 0.02 -0.16 -0.04 4.32 4.28 2qilC1 THR 66 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.06 2qilC1 LYS 67 H 0.07 0.27 0.23 -0.55 8.42 8.44 2qilC1 LYS 67 HA -0.33 0.17 0.98 -0.75 4.32 4.39 2qilC1 LYS 67 HB2 0.05 -0.07 0.12 -0.04 1.87 1.93 2qilC1 LYS 67 HB3 -0.68 0.16 0.02 -0.04 1.79 1.25 2qilC1 LYS 67 HG2 -0.62 -0.12 -0.23 -0.04 1.46 0.45 2qilC1 LYS 67 HG3 -0.25 -0.03 -0.03 -0.04 1.46 1.11 2qilC1 LYS 67 HD2 -0.76 0.05 0.19 -0.04 1.69 1.13 2qilC1 LYS 67 HD3 -1.21 -0.03 -0.07 -0.04 1.68 0.33 2qilC1 LYS 67 HE2 -1.28 -0.09 -0.05 -0.04 2.99 1.53 2qilC1 LYS 67 HE3 -2.22 -0.10 0.02 -0.04 2.99 0.64 2qilC1 ARG 68 H -0.18 0.19 0.13 -0.55 8.46 8.05 2qilC1 ARG 68 HA 0.05 0.16 0.96 -0.75 4.34 4.76 2qilC1 ARG 68 HB2 0.10 0.16 0.23 -0.04 1.90 2.34 2qilC1 ARG 68 HB3 0.06 -0.10 0.05 -0.04 1.80 1.76 2qilC1 ARG 68 HG2 -0.08 0.01 0.08 -0.04 1.67 1.64 2qilC1 ARG 68 HG3 0.02 0.02 -0.11 -0.04 1.67 1.57 2qilC1 ARG 68 HD2 0.11 -0.03 0.01 -0.04 3.22 3.26 2qilC1 ARG 68 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 2qilC1 THR 69 H 0.13 0.56 0.33 -0.55 8.28 8.74 2qilC1 THR 69 HA 0.25 0.15 0.76 -0.75 4.39 4.80 2qilC1 THR 69 HB 0.05 -0.02 0.04 -0.04 4.32 4.34 2qilC1 THR 69 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.10 2qilC1 LYS 70 H 0.13 0.26 0.16 -0.55 8.42 8.41 2qilC1 LYS 70 HA 0.04 0.11 0.32 -0.75 4.32 4.03 2qilC1 LYS 70 HB2 -0.06 -0.06 0.18 -0.04 1.87 1.88 2qilC1 LYS 70 HB3 -0.05 0.16 -0.03 -0.04 1.79 1.83 2qilC1 LYS 70 HG2 -0.14 -0.11 -0.13 -0.04 1.46 1.03 2qilC1 LYS 70 HG3 -0.17 0.17 -0.18 -0.04 1.46 1.24 2qilC1 LYS 70 HD2 -0.29 0.01 -0.02 -0.04 1.69 1.35 2qilC1 LYS 70 HD3 -0.28 -0.01 -0.06 -0.04 1.68 1.29 2qilC1 LYS 70 HE2 -1.34 -0.05 -0.07 -0.04 2.99 1.49 2qilC1 LYS 70 HE3 -1.58 0.06 -0.07 -0.04 2.99 1.36 2qilC1 LYS 71 H 0.02 0.11 0.12 -0.55 8.42 8.12 2qilC1 LYS 71 HA 0.06 0.02 0.52 -0.75 4.32 4.17 2qilC1 LYS 71 HB2 0.03 -0.01 0.13 -0.04 1.87 1.98 2qilC1 LYS 71 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 2qilC1 LYS 71 HG2 0.02 0.32 -0.06 -0.04 1.46 1.70 2qilC1 LYS 71 HG3 0.04 -0.06 0.09 -0.04 1.46 1.49 2qilC1 LYS 71 HD2 0.02 -0.03 0.00 -0.04 1.69 1.63 2qilC1 LYS 71 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 2qilC1 LYS 71 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 2qilC1 LYS 71 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2qilC1 SER 72 H 0.03 0.05 0.21 -0.55 8.46 8.20 2qilC1 SER 72 HA -0.02 0.14 0.60 -0.75 4.49 4.46 2qilC1 SER 72 HB2 -0.34 -0.05 0.03 -0.04 3.95 3.56 2qilC1 SER 72 HB3 -0.81 0.13 0.06 -0.04 3.93 3.26 2qilC1 GLN 73 H -0.32 0.42 0.34 -0.55 8.47 8.37 2qilC1 GLN 73 HA -0.09 0.20 0.93 -0.75 4.36 4.64 2qilC1 GLN 73 HB2 0.07 -0.05 0.04 -0.04 2.15 2.17 2qilC1 GLN 73 HB3 0.02 0.02 -0.04 -0.04 2.02 1.98 2qilC1 GLN 73 HG2 0.03 0.03 -0.13 -0.04 2.40 2.30 2qilC1 GLN 73 HG3 0.18 0.10 -0.37 -0.04 2.39 2.25 2qilC1 GLN 73 HE21 -0.22 -0.04 -0.05 -0.04 6.97 6.61 2qilC1 GLN 73 HE22 -0.18 0.10 -0.07 -0.04 7.69 7.50 2qilC1 HIS 74 H 0.12 0.23 0.12 -0.55 8.41 8.33 2qilC1 HIS 74 HA -0.07 0.19 0.79 -0.75 4.63 4.79 2qilC1 HIS 74 HB2 0.00 -0.02 0.16 -0.04 3.26 3.36 2qilC1 HIS 74 HB3 0.04 0.06 -0.03 -0.04 3.20 3.22 2qilC1 HIS 74 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.88 2qilC1 HIS 74 HE1 0.18 0.01 -0.05 -0.04 7.75 7.84 2qilC1 THR 75 H 0.01 0.77 0.19 -0.55 8.28 8.71 2qilC1 THR 75 HA 0.03 0.17 0.63 -0.75 4.39 4.47 2qilC1 THR 75 HB 0.01 -0.08 0.17 -0.04 4.32 4.38 2qilC1 THR 75 HG23 -0.01 0.06 -0.04 -0.04 1.22 1.19 2qilC1 SER 76 H 0.02 0.17 0.16 -0.55 8.46 8.26 2qilC1 SER 76 HA 0.02 0.14 0.39 -0.75 4.49 4.29 2qilC1 SER 76 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 2qilC1 SER 76 HB3 0.01 0.06 0.09 -0.04 3.93 4.05 2qilC1 GLU 77 H 0.02 0.00 -0.29 -0.55 8.60 7.78 2qilC1 GLU 77 HA 0.01 0.17 0.42 -0.75 4.29 4.14 2qilC1 GLU 77 HB2 0.01 -0.07 -0.04 -0.04 2.09 1.96 2qilC1 GLU 77 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 2qilC1 GLU 77 HG2 0.00 0.04 -0.01 -0.04 2.34 2.34 2qilC1 GLU 77 HG3 0.01 0.06 -0.03 -0.04 2.34 2.33 2qilC1 GLY 78 H 0.04 0.48 -0.67 -0.55 8.43 7.72 2qilC1 GLY 78 HA2 0.07 0.06 0.20 -0.51 4.01 3.83 2qilC1 GLY 78 HA3 0.04 0.10 0.44 -0.51 4.01 4.08 2qilC1 THR 79 H 0.03 -0.09 -0.24 -0.55 8.28 7.43 2qilC1 THR 79 HA 0.03 0.28 0.92 -0.75 4.39 4.87 2qilC1 THR 79 HB -0.02 0.04 -0.09 -0.04 4.32 4.21 2qilC1 THR 79 HG23 0.00 0.06 -0.11 -0.04 1.22 1.12 2qilC1 TYR 80 H 0.07 0.25 0.15 -0.55 8.29 8.21 2qilC1 TYR 80 HA -0.25 0.31 0.91 -0.75 4.56 4.77 2qilC1 TYR 80 HB2 -0.17 0.05 0.06 -0.04 3.06 2.96 2qilC1 TYR 80 HB3 -0.19 -0.08 0.15 -0.04 2.98 2.82 2qilC1 TYR 80 HD2 -0.73 -0.04 -0.16 -0.04 7.15 6.18 2qilC1 TYR 80 HE2 -0.51 -0.02 -0.11 -0.04 6.85 6.17 2qilC1 ILE 81 H -0.48 0.68 0.36 -0.55 8.25 8.26 2qilC1 ILE 81 HA -0.28 0.27 1.09 -0.75 4.18 4.50 2qilC1 ILE 81 HB -0.36 -0.05 0.10 -0.04 1.89 1.54 2qilC1 ILE 81 HG12 -0.15 0.03 -0.18 -0.04 1.49 1.14 2qilC1 ILE 81 HG13 -0.14 0.01 -0.28 -0.04 1.21 0.76 2qilC1 ILE 81 HG23 -0.68 0.01 -0.15 -0.04 0.93 0.07 2qilC1 ILE 81 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.68 2qilC1 HIS 82 H -0.22 0.62 0.43 -0.55 8.41 8.69 2qilC1 HIS 82 HA -0.21 0.12 0.83 -0.75 4.63 4.61 2qilC1 HIS 82 HB2 -0.18 -0.06 0.11 -0.04 3.26 3.09 2qilC1 HIS 82 HB3 -0.06 0.00 -0.02 -0.04 3.20 3.09 2qilC1 HIS 82 HD2 -0.19 0.11 -0.18 -0.04 6.97 6.66 2qilC1 HIS 82 HE1 0.29 0.02 -0.07 -0.04 7.75 7.95 2qilC1 PHE 83 H 0.13 0.27 0.12 -0.55 8.34 8.31 2qilC1 PHE 83 HA 0.00 0.26 0.97 -0.75 4.62 5.10 2qilC1 PHE 83 HB2 -0.00 -0.06 0.15 -0.04 3.15 3.20 2qilC1 PHE 83 HB3 -0.01 0.04 0.05 -0.04 3.06 3.10 2qilC1 PHE 83 HD2 -0.04 0.07 -0.11 -0.04 7.28 7.16 2qilC1 PHE 83 HE2 -0.07 -0.00 -0.06 -0.04 7.38 7.21 2qilC1 PHE 83 HZ -0.06 -0.04 -0.08 -0.04 7.32 7.09 2qilC1 GLN 84 H 0.04 0.65 0.33 -0.55 8.47 8.94 2qilC1 GLN 84 HA 0.06 0.22 1.08 -0.75 4.36 4.97 2qilC1 GLN 84 HB2 -0.00 -0.02 -0.10 -0.04 2.15 1.99 2qilC1 GLN 84 HB3 0.02 0.01 -0.00 -0.04 2.02 2.01 2qilC1 GLN 84 HG2 0.03 0.02 -0.40 -0.04 2.40 2.02 2qilC1 GLN 84 HG3 0.06 -0.15 -0.80 -0.04 2.39 1.45 2qilC1 GLN 84 HE21 -0.06 -0.01 -0.21 -0.04 6.97 6.65 2qilC1 GLN 84 HE22 0.04 0.02 -0.22 -0.04 7.69 7.49 2qilC1 ILE 85 H 0.02 0.39 0.29 -0.55 8.25 8.40 2qilC1 ILE 85 HA -0.20 0.07 1.05 -0.75 4.18 4.34 2qilC1 ILE 85 HB -0.12 0.02 -0.05 -0.04 1.89 1.70 2qilC1 ILE 85 HG12 -0.35 -0.06 -0.16 -0.04 1.49 0.88 2qilC1 ILE 85 HG13 -0.25 0.14 0.14 -0.04 1.21 1.20 2qilC1 ILE 85 HG23 -0.07 0.02 0.05 -0.04 0.93 0.90 2qilC1 ILE 85 HD13 -0.54 -0.01 -0.01 -0.04 0.88 0.28 2qilC1 SER 86 H -0.55 0.49 0.23 -0.55 8.46 8.10 2qilC1 SER 86 HA -0.27 0.06 0.32 -0.75 4.49 3.85 2qilC1 SER 86 HB2 0.32 0.06 0.02 -0.04 3.95 4.31 2qilC1 SER 86 HB3 0.45 0.16 0.06 -0.04 3.93 4.56 2qilC1 GLY 87 H 0.48 0.03 0.18 -0.55 8.43 8.57 2qilC1 GLY 87 HA2 0.24 -0.11 0.35 -0.51 4.01 3.98 2qilC1 GLY 87 HA3 0.24 0.25 0.32 -0.51 4.01 4.30 2qilC1 VAL 88 H 0.54 0.08 -0.04 -0.55 8.24 8.27 2qilC1 VAL 88 HA 0.16 0.44 1.04 -0.75 4.13 5.01 2qilC1 VAL 88 HB 0.32 -0.06 -0.00 -0.04 2.12 2.34 2qilC1 VAL 88 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.68 2qilC1 VAL 88 HG23 0.30 0.02 -0.28 -0.04 0.95 0.95 2qilC1 THR 89 H 0.06 0.51 0.27 -0.55 8.28 8.58 2qilC1 THR 89 HA 0.25 0.16 0.80 -0.75 4.39 4.85 2qilC1 THR 89 HB 0.07 -0.06 0.11 -0.04 4.32 4.40 2qilC1 THR 89 HG23 0.07 -0.02 -0.35 -0.04 1.22 0.87 2qilC1 ASN 90 H 0.16 0.09 0.14 -0.55 8.53 8.37 2qilC1 ASN 90 HA 0.03 0.23 0.68 -0.75 4.76 4.94 2qilC1 ASN 90 HB2 0.11 -0.02 0.18 -0.04 2.88 3.11 2qilC1 ASN 90 HB3 0.24 0.05 0.13 -0.04 2.79 3.17 2qilC1 ASN 90 HD21 0.05 0.03 -0.02 -0.04 7.03 7.05 2qilC1 ASN 90 HD22 0.10 0.05 0.02 -0.04 7.74 7.87 2qilC1 THR 91 H 0.02 0.19 0.13 -0.55 8.28 8.08 2qilC1 THR 91 HA 0.00 0.19 0.60 -0.75 4.39 4.44 2qilC1 THR 91 HB 0.00 0.03 0.11 -0.04 4.32 4.42 2qilC1 THR 91 HG23 -0.02 0.02 -0.25 -0.04 1.22 0.93 2qilC1 GLU 92 H 0.03 -0.01 -0.26 -0.55 8.60 7.81 2qilC1 GLU 92 HA 0.01 0.06 0.38 -0.75 4.29 3.99 2qilC1 GLU 92 HB2 0.02 -0.11 0.06 -0.04 2.09 2.03 2qilC1 GLU 92 HB3 0.01 0.15 -0.06 -0.04 1.99 2.05 2qilC1 GLU 92 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 2qilC1 GLU 92 HG3 0.03 -0.10 0.04 -0.04 2.34 2.27 2qilC1 LYS 93 H 0.01 0.12 0.23 -0.55 8.42 8.23 2qilC1 LYS 93 HA 0.01 0.13 0.94 -0.75 4.32 4.64 2qilC1 LYS 93 HB2 0.00 -0.05 0.07 -0.04 1.87 1.86 2qilC1 LYS 93 HB3 0.00 0.15 0.14 -0.04 1.79 2.03 2qilC1 LYS 93 HG2 0.00 0.09 -0.03 -0.04 1.46 1.49 2qilC1 LYS 93 HG3 -0.00 -0.02 0.00 -0.04 1.46 1.40 2qilC1 LYS 93 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.56 2qilC1 LYS 93 HD3 0.01 0.01 -0.16 -0.04 1.68 1.50 2qilC1 LYS 93 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2qilC1 LYS 93 HE3 0.00 -0.06 -0.08 -0.04 2.99 2.80 2qilC1 LEU 94 H 0.01 0.80 0.24 -0.55 8.37 8.87 2qilC1 LEU 94 HA 0.01 0.08 0.54 -0.75 4.35 4.22 2qilC1 LEU 94 HB2 0.01 0.03 -0.25 -0.04 1.64 1.39 2qilC1 LEU 94 HB3 0.01 0.06 -0.23 -0.04 1.64 1.44 2qilC1 LEU 94 HG 0.01 0.03 -0.05 -0.04 1.64 1.59 2qilC1 LEU 94 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.69 2qilC1 LEU 94 HD23 0.02 0.02 -0.26 -0.04 0.89 0.63 2qilC1 PRO 95 HA 0.00 0.04 0.38 -0.51 4.44 4.35 2qilC1 PRO 95 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 2qilC1 PRO 95 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2qilC1 PRO 95 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2qilC1 PRO 95 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2qilC1 PRO 95 HD2 0.01 0.13 0.17 -0.04 3.68 3.94 2qilC1 PRO 95 HD3 0.01 0.10 0.21 -0.04 3.65 3.92 2qilC1 THR 96 H 0.00 0.23 -0.20 -0.55 8.28 7.75 2qilC1 THR 96 HA -0.01 0.14 0.55 -0.75 4.39 4.31 2qilC1 THR 96 HB -0.00 0.04 -0.13 -0.04 4.32 4.18 2qilC1 THR 96 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.10 2qilC1 PRO 97 HA -0.00 0.21 0.58 -0.51 4.44 4.72 2qilC1 PRO 97 HB2 -0.07 0.01 -0.22 -0.04 2.28 1.96 2qilC1 PRO 97 HB3 -0.04 -0.08 -0.29 -0.04 2.02 1.57 2qilC1 PRO 97 HG2 -0.04 0.03 0.00 -0.04 2.03 1.98 2qilC1 PRO 97 HG3 -0.04 0.02 -0.03 -0.04 2.03 1.94 2qilC1 PRO 97 HD2 -0.02 0.10 0.19 -0.04 3.68 3.91 2qilC1 PRO 97 HD3 -0.02 0.12 0.04 -0.04 3.65 3.76 2qilC1 ILE 98 H 0.01 0.45 0.33 -0.55 8.25 8.48 2qilC1 ILE 98 HA 0.00 0.21 0.93 -0.75 4.18 4.57 2qilC1 ILE 98 HB 0.03 0.08 0.05 -0.04 1.89 2.01 2qilC1 ILE 98 HG12 0.05 0.05 0.04 -0.04 1.49 1.59 2qilC1 ILE 98 HG13 0.08 -0.10 -0.33 -0.04 1.21 0.82 2qilC1 ILE 98 HG23 0.02 0.03 -0.13 -0.04 0.93 0.81 2qilC1 ILE 98 HD13 0.04 0.00 -0.17 -0.04 0.88 0.71 2qilC1 GLU 99 H 0.03 0.23 0.15 -0.55 8.60 8.46 2qilC1 GLU 99 HA -0.06 0.19 0.92 -0.75 4.29 4.59 2qilC1 GLU 99 HB2 0.02 -0.04 -0.01 -0.04 2.09 2.02 2qilC1 GLU 99 HB3 0.09 -0.02 0.05 -0.04 1.99 2.06 2qilC1 GLU 99 HG2 0.35 0.14 -0.06 -0.04 2.34 2.73 2qilC1 GLU 99 HG3 0.05 0.11 -0.08 -0.04 2.34 2.38 2qilC1 LEU 100 H 0.17 0.20 0.09 -0.55 8.37 8.28 2qilC1 LEU 100 HA 0.16 0.19 0.62 -0.75 4.35 4.57 2qilC1 LEU 100 HB2 0.51 -0.01 0.04 -0.04 1.64 2.14 2qilC1 LEU 100 HB3 0.24 0.03 -0.09 -0.04 1.64 1.78 2qilC1 LEU 100 HG 0.24 -0.03 -0.10 -0.04 1.64 1.71 2qilC1 LEU 100 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.63 2qilC1 LEU 100 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2qilC1 PRO 101 HA 0.08 0.06 0.54 -0.51 4.44 4.61 2qilC1 PRO 101 HB2 0.03 -0.04 0.14 -0.04 2.28 2.38 2qilC1 PRO 101 HB3 0.05 0.04 0.12 -0.04 2.02 2.19 2qilC1 PRO 101 HG2 0.06 -0.16 -0.06 -0.04 2.03 1.83 2qilC1 PRO 101 HG3 0.05 0.26 -0.03 -0.04 2.03 2.26 2qilC1 PRO 101 HD2 0.10 0.03 0.15 -0.04 3.68 3.91 2qilC1 PRO 101 HD3 0.09 0.23 0.18 -0.04 3.65 4.11 2qilC1 LEU 102 H -0.06 0.29 0.24 -0.55 8.37 8.30 2qilC1 LEU 102 HA -0.13 0.33 1.02 -0.75 4.35 4.81 2qilC1 LEU 102 HB2 -0.33 -0.03 -0.15 -0.04 1.64 1.09 2qilC1 LEU 102 HB3 -0.83 0.03 0.07 -0.04 1.64 0.86 2qilC1 LEU 102 HG -0.52 -0.03 -0.42 -0.04 1.64 0.63 2qilC1 LEU 102 HD13 -0.29 -0.00 -0.20 -0.04 0.93 0.40 2qilC1 LEU 102 HD23 -1.29 -0.01 -0.10 -0.04 0.89 -0.54 2qilC1 LYS 103 H -0.14 0.52 0.32 -0.55 8.42 8.57 2qilC1 LYS 103 HA -0.15 0.15 0.93 -0.75 4.32 4.49 2qilC1 LYS 103 HB2 -0.07 0.02 0.14 -0.04 1.87 1.92 2qilC1 LYS 103 HB3 -0.08 -0.01 -0.01 -0.04 1.79 1.66 2qilC1 LYS 103 HG2 -0.06 0.04 -0.14 -0.04 1.46 1.26 2qilC1 LYS 103 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.33 2qilC1 LYS 103 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 2qilC1 LYS 103 HD3 -0.07 0.01 0.07 -0.04 1.68 1.65 2qilC1 LYS 103 HE2 -0.09 0.15 0.16 -0.04 2.99 3.18 2qilC1 LYS 103 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.91 2qilC1 VAL 104 H -0.18 0.24 0.17 -0.55 8.24 7.92 2qilC1 VAL 104 HA -0.23 0.27 1.13 -0.75 4.13 4.54 2qilC1 VAL 104 HB -0.41 0.25 0.11 -0.04 2.12 2.02 2qilC1 VAL 104 HG13 -0.53 -0.02 -0.16 -0.04 0.97 0.22 2qilC1 VAL 104 HG23 -0.44 -0.02 -0.20 -0.04 0.95 0.25 2qilC1 LYS 105 H -0.19 0.50 0.33 -0.55 8.42 8.52 2qilC1 LYS 105 HA -0.09 0.34 0.92 -0.75 4.32 4.73 2qilC1 LYS 105 HB2 -0.09 -0.03 0.14 -0.04 1.87 1.84 2qilC1 LYS 105 HB3 -0.05 -0.11 -0.19 -0.04 1.79 1.40 2qilC1 LYS 105 HG2 -0.06 0.06 -0.24 -0.04 1.46 1.19 2qilC1 LYS 105 HG3 -0.07 -0.02 -0.26 -0.04 1.46 1.06 2qilC1 LYS 105 HD2 -0.02 -0.05 -0.10 -0.04 1.69 1.48 2qilC1 LYS 105 HD3 -0.02 0.05 -0.20 -0.04 1.68 1.47 2qilC1 LYS 105 HE2 -0.02 -0.01 -0.12 -0.04 2.99 2.80 2qilC1 LYS 105 HE3 -0.02 -0.03 -0.10 -0.04 2.99 2.80 2qilC1 VAL 106 H -0.07 0.76 0.18 -0.55 8.24 8.55 2qilC1 VAL 106 HA -0.20 0.11 1.11 -0.75 4.13 4.40 2qilC1 VAL 106 HB -0.07 0.03 0.13 -0.04 2.12 2.17 2qilC1 VAL 106 HG13 -0.32 0.01 -0.03 -0.04 0.97 0.58 2qilC1 VAL 106 HG23 -0.11 0.01 -0.11 -0.04 0.95 0.71 2qilC1 HIS 107 H -0.17 0.71 0.31 -0.55 8.41 8.71 2qilC1 HIS 107 HA -0.01 0.02 0.40 -0.75 4.63 4.29 2qilC1 HIS 107 HB2 -0.01 0.15 -0.18 -0.04 3.26 3.18 2qilC1 HIS 107 HB3 -0.00 -0.02 0.24 -0.04 3.20 3.37 2qilC1 HIS 107 HD2 0.00 -0.08 0.18 -0.04 6.97 7.02 2qilC1 HIS 107 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2qilC1 GLY 108 H 0.01 0.05 -0.54 -0.55 8.43 7.40 2qilC1 GLY 108 HA2 0.02 -0.04 0.24 -0.51 4.01 3.71 2qilC1 GLY 108 HA3 0.03 0.18 0.71 -0.51 4.01 4.42 2qilC1 LYS 109 H 0.02 0.55 -0.24 -0.55 8.42 8.20 2qilC1 LYS 109 HA 0.00 0.08 0.74 -0.75 4.32 4.39 2qilC1 LYS 109 HB2 0.01 0.09 0.11 -0.04 1.87 2.04 2qilC1 LYS 109 HB3 0.00 0.09 0.05 -0.04 1.79 1.89 2qilC1 LYS 109 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 2qilC1 LYS 109 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.39 2qilC1 LYS 109 HD2 0.04 -0.07 -0.17 -0.04 1.69 1.45 2qilC1 LYS 109 HD3 0.06 0.08 0.01 -0.04 1.68 1.79 2qilC1 LYS 109 HE2 0.03 -0.03 0.01 -0.04 2.99 2.95 2qilC1 LYS 109 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 2qilC1 ASP 110 H -0.01 0.09 0.20 -0.55 8.40 8.13 2qilC1 ASP 110 HA -0.05 0.15 0.62 -0.75 4.63 4.60 2qilC1 ASP 110 HB2 -0.03 -0.02 0.13 -0.04 2.71 2.76 2qilC1 ASP 110 HB3 -0.02 -0.03 0.15 -0.04 2.70 2.75 2qilC1 SER 111 H -0.07 0.67 0.27 -0.55 8.46 8.78 2qilC1 SER 111 HA 0.01 0.17 0.81 -0.75 4.49 4.72 2qilC1 SER 111 HB2 -0.02 -0.05 -0.14 -0.04 3.95 3.70 2qilC1 SER 111 HB3 -0.09 -0.09 -0.01 -0.04 3.93 3.70 2qilC1 PRO 112 HA -0.03 -0.03 0.52 -0.51 4.44 4.40 2qilC1 PRO 112 HB2 -0.03 0.11 0.02 -0.04 2.28 2.34 2qilC1 PRO 112 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.03 2qilC1 PRO 112 HG2 -0.03 0.06 0.06 -0.04 2.03 2.08 2qilC1 PRO 112 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 2qilC1 PRO 112 HD2 -0.00 0.13 0.20 -0.04 3.68 3.97 2qilC1 PRO 112 HD3 -0.01 0.11 0.01 -0.04 3.65 3.71 2qilC1 LEU 113 H -0.05 0.05 0.20 -0.55 8.37 8.03 2qilC1 LEU 113 HA 0.04 0.14 0.53 -0.75 4.35 4.31 2qilC1 LEU 113 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.58 2qilC1 LEU 113 HB3 -0.03 -0.01 0.00 -0.04 1.64 1.57 2qilC1 LEU 113 HG -0.16 -0.04 0.14 -0.04 1.64 1.53 2qilC1 LEU 113 HD13 -0.47 0.04 0.07 -0.04 0.93 0.53 2qilC1 LEU 113 HD23 -0.32 0.01 -0.08 -0.04 0.89 0.46 2qilC1 LYS 114 H -0.04 0.31 0.13 -0.55 8.42 8.26 2qilC1 LYS 114 HA -0.27 0.07 0.76 -0.75 4.32 4.13 2qilC1 LYS 114 HB2 -0.26 0.09 -0.16 -0.04 1.87 1.50 2qilC1 LYS 114 HB3 -0.34 0.04 0.06 -0.04 1.79 1.50 2qilC1 LYS 114 HG2 -1.57 -0.03 -0.02 -0.04 1.46 -0.20 2qilC1 LYS 114 HG3 -0.46 -0.00 0.07 -0.04 1.46 1.03 2qilC1 LYS 114 HD2 -0.25 0.04 -0.02 -0.04 1.69 1.41 2qilC1 LYS 114 HD3 -0.27 -0.04 -0.01 -0.04 1.68 1.32 2qilC1 LYS 114 HE2 -0.16 -0.02 -0.03 -0.04 2.99 2.73 2qilC1 LYS 114 HE3 -0.19 0.07 -0.06 -0.04 2.99 2.77 2qilC1 TYR 115 H -0.24 0.14 0.09 -0.55 8.29 7.72 2qilC1 TYR 115 HA 0.05 0.01 0.26 -0.75 4.56 4.13 2qilC1 TYR 115 HB2 0.06 0.16 0.10 -0.04 3.06 3.33 2qilC1 TYR 115 HB3 0.03 -0.02 0.13 -0.04 2.98 3.08 2qilC1 TYR 115 HD2 0.01 0.05 -0.07 -0.04 7.15 7.10 2qilC1 TYR 115 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 2qilC1 TRP 116 H 0.26 0.02 -0.24 -0.55 7.97 7.46 2qilC1 TRP 116 HA 0.03 0.16 0.59 -0.75 4.62 4.65 2qilC1 TRP 116 HB2 0.01 -0.05 -0.01 -0.04 3.23 3.14 2qilC1 TRP 116 HB3 -0.01 -0.06 0.08 -0.04 3.23 3.21 2qilC1 TRP 116 HD1 0.00 -0.06 -0.01 -0.04 7.22 7.10 2qilC1 TRP 116 HE1 0.04 0.34 0.11 -0.04 10.20 10.65 2qilC1 TRP 116 HE3 0.07 0.05 0.04 -0.04 7.59 7.71 2qilC1 TRP 116 HZ2 0.03 -0.07 -0.11 -0.04 7.44 7.24 2qilC1 TRP 116 HZ3 0.08 0.19 -0.14 -0.04 7.13 7.21 2qilC1 TRP 116 HH2 -0.03 -0.08 -0.19 -0.04 7.19 6.85 2qilC1 PRO 117 HA -0.30 0.06 0.49 -0.51 4.44 4.17 2qilC1 PRO 117 HB2 -0.65 0.09 0.06 -0.04 2.28 1.74 2qilC1 PRO 117 HB3 -0.28 0.03 0.08 -0.04 2.02 1.80 2qilC1 PRO 117 HG2 -1.01 -0.03 -0.03 -0.04 2.03 0.92 2qilC1 PRO 117 HG3 -0.31 0.03 0.06 -0.04 2.03 1.77 2qilC1 PRO 117 HD2 -0.63 0.03 0.23 -0.04 3.68 3.26 2qilC1 PRO 117 HD3 -0.03 0.40 0.34 -0.04 3.65 4.31 2qilC1 LYS 118 H -0.43 0.11 0.16 -0.55 8.42 7.71 2qilC1 LYS 118 HA -0.39 0.25 0.88 -0.75 4.32 4.31 2qilC1 LYS 118 HB2 -0.20 -0.08 -0.03 -0.04 1.87 1.52 2qilC1 LYS 118 HB3 -0.15 0.01 -0.19 -0.04 1.79 1.42 2qilC1 LYS 118 HG2 -0.10 -0.00 -0.36 -0.04 1.46 0.95 2qilC1 LYS 118 HG3 -0.15 -0.02 -0.18 -0.04 1.46 1.07 2qilC1 LYS 118 HD2 -0.05 -0.01 -0.12 -0.04 1.69 1.47 2qilC1 LYS 118 HD3 -0.08 -0.04 -0.11 -0.04 1.68 1.41 2qilC1 LYS 118 HE2 -0.06 -0.06 -0.39 -0.04 2.99 2.44 2qilC1 LYS 118 HE3 -0.04 -0.01 -0.29 -0.04 2.99 2.62 2qilC1 PHE 119 H -0.07 0.57 0.31 -0.55 8.34 8.60 2qilC1 PHE 119 HA -0.12 0.16 0.94 -0.75 4.62 4.85 2qilC1 PHE 119 HB2 -0.12 0.04 0.03 -0.04 3.15 3.06 2qilC1 PHE 119 HB3 -0.11 -0.10 0.04 -0.04 3.06 2.84 2qilC1 PHE 119 HD2 -0.19 -0.03 -0.06 -0.04 7.28 6.96 2qilC1 PHE 119 HE2 -0.48 0.01 -0.09 -0.04 7.38 6.78 2qilC1 PHE 119 HZ -0.54 0.03 -0.10 -0.04 7.32 6.67 2qilC1 ASP 120 H 0.06 0.15 0.14 -0.55 8.40 8.20 2qilC1 ASP 120 HA 0.01 0.22 0.89 -0.75 4.63 5.00 2qilC1 ASP 120 HB2 -0.00 0.04 0.11 -0.04 2.71 2.81 2qilC1 ASP 120 HB3 -0.02 0.04 -0.03 -0.04 2.70 2.66 2qilC1 LYS 121 H 0.06 0.03 -0.03 -0.55 8.42 7.92 2qilC1 LYS 121 HA 0.01 0.24 0.87 -0.75 4.32 4.68 2qilC1 LYS 121 HB2 0.00 -0.06 0.02 -0.04 1.87 1.79 2qilC1 LYS 121 HB3 -0.01 0.10 -0.03 -0.04 1.79 1.81 2qilC1 LYS 121 HG2 0.01 0.12 -0.05 -0.04 1.46 1.50 2qilC1 LYS 121 HG3 0.02 -0.10 -0.10 -0.04 1.46 1.24 2qilC1 LYS 121 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2qilC1 LYS 121 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 2qilC1 LYS 121 HE2 0.01 -0.07 -0.06 -0.04 2.99 2.82 2qilC1 LYS 121 HE3 -0.01 0.15 0.03 -0.04 2.99 3.12 2qilC1 LYS 122 H 0.00 0.62 0.12 -0.55 8.42 8.61 2qilC1 LYS 122 HA -0.00 0.03 0.32 -0.75 4.32 3.92 2qilC1 LYS 122 HB2 0.01 0.11 -0.22 -0.04 1.87 1.72 2qilC1 LYS 122 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 2qilC1 LYS 122 HG2 0.01 -0.00 -0.09 -0.04 1.46 1.34 2qilC1 LYS 122 HG3 0.00 -0.04 -0.26 -0.04 1.46 1.12 2qilC1 LYS 122 HD2 0.00 -0.10 0.03 -0.04 1.69 1.57 2qilC1 LYS 122 HD3 0.01 0.08 -0.06 -0.04 1.68 1.67 2qilC1 LYS 122 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 2qilC1 LYS 122 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.86 2qilC1 GLN 123 H -0.01 0.18 -0.04 -0.55 8.47 8.06 2qilC1 GLN 123 HA -0.05 0.30 1.05 -0.75 4.36 4.91 2qilC1 GLN 123 HB2 -0.03 0.05 -0.17 -0.04 2.15 1.95 2qilC1 GLN 123 HB3 -0.01 -0.02 -0.28 -0.04 2.02 1.67 2qilC1 GLN 123 HG2 0.02 -0.05 -0.03 -0.04 2.40 2.31 2qilC1 GLN 123 HG3 0.02 -0.00 -0.06 -0.04 2.39 2.31 2qilC1 GLN 123 HE21 0.02 0.04 -0.10 -0.04 6.97 6.89 2qilC1 GLN 123 HE22 0.00 0.04 -0.22 -0.04 7.69 7.47 2qilC1 LEU 124 H -0.12 0.52 0.24 -0.55 8.37 8.47 2qilC1 LEU 124 HA -0.10 0.14 0.69 -0.75 4.35 4.32 2qilC1 LEU 124 HB2 -0.26 0.00 -0.02 -0.04 1.64 1.32 2qilC1 LEU 124 HB3 -0.28 0.01 -0.02 -0.04 1.64 1.31 2qilC1 LEU 124 HG -0.23 0.02 -0.32 -0.04 1.64 1.07 2qilC1 LEU 124 HD13 -0.73 0.00 -0.12 -0.04 0.93 0.04 2qilC1 LEU 124 HD23 -0.16 0.02 -0.01 -0.04 0.89 0.71 2qilC1 ALA 125 H -0.09 0.16 0.09 -0.55 8.40 8.02 2qilC1 ALA 125 HA -0.19 0.14 0.59 -0.75 4.34 4.13 2qilC1 ALA 125 HB3 0.03 0.03 0.14 -0.04 1.41 1.56 2qilC1 ILE 126 H -0.17 0.33 0.12 -0.55 8.25 7.99 2qilC1 ILE 126 HA -0.23 0.11 0.38 -0.75 4.18 3.68 2qilC1 ILE 126 HB 0.05 0.02 0.10 -0.04 1.89 2.03 2qilC1 ILE 126 HG12 -0.41 -0.00 -0.01 -0.04 1.49 1.02 2qilC1 ILE 126 HG13 -0.25 -0.01 0.03 -0.04 1.21 0.93 2qilC1 ILE 126 HG23 0.21 0.01 -0.05 -0.04 0.93 1.05 2qilC1 ILE 126 HD13 -0.30 0.04 -0.04 -0.04 0.88 0.54 2qilC1 SER 127 H -0.11 0.07 -0.22 -0.55 8.46 7.65 2qilC1 SER 127 HA -1.00 0.10 0.40 -0.75 4.49 3.23 2qilC1 SER 127 HB2 0.11 0.11 0.02 -0.04 3.95 4.14 2qilC1 SER 127 HB3 -0.09 0.02 0.05 -0.04 3.93 3.87 2qilC1 THR 128 H -0.23 0.09 -0.26 -0.55 8.28 7.32 2qilC1 THR 128 HA -1.59 0.14 0.39 -0.75 4.39 2.57 2qilC1 THR 128 HB -0.34 0.05 0.11 -0.04 4.32 4.10 2qilC1 THR 128 HG23 -0.44 0.01 -0.06 -0.04 1.22 0.70 2qilC1 LEU 129 H -0.41 0.36 -0.22 -0.55 8.37 7.56 2qilC1 LEU 129 HA -0.43 0.06 0.31 -0.75 4.35 3.54 2qilC1 LEU 129 HB2 -0.37 0.03 0.07 -0.04 1.64 1.32 2qilC1 LEU 129 HB3 -0.56 0.03 -0.13 -0.04 1.64 0.95 2qilC1 LEU 129 HG -0.35 0.02 -0.09 -0.04 1.64 1.18 2qilC1 LEU 129 HD13 -0.42 -0.00 -0.10 -0.04 0.93 0.37 2qilC1 LEU 129 HD23 -0.27 0.00 -0.16 -0.04 0.89 0.42 2qilC1 ASP 130 H -0.35 0.46 -0.25 -0.55 8.40 7.71 2qilC1 ASP 130 HA -0.23 -0.00 0.35 -0.75 4.63 3.99 2qilC1 ASP 130 HB2 0.16 -0.00 0.06 -0.04 2.71 2.89 2qilC1 ASP 130 HB3 -0.24 0.12 0.16 -0.04 2.70 2.70 2qilC1 PHE 131 H -0.10 0.50 -0.18 -0.55 8.34 8.01 2qilC1 PHE 131 HA 0.38 0.04 0.46 -0.75 4.62 4.75 2qilC1 PHE 131 HB2 0.19 0.10 0.05 -0.04 3.15 3.45 2qilC1 PHE 131 HB3 0.30 -0.06 0.04 -0.04 3.06 3.30 2qilC1 PHE 131 HD2 0.07 -0.00 -0.21 -0.04 7.28 7.11 2qilC1 PHE 131 HE2 0.01 -0.05 -0.14 -0.04 7.38 7.16 2qilC1 PHE 131 HZ -0.01 -0.07 -0.35 -0.04 7.32 6.84 2qilC1 GLU 132 H -0.20 0.45 -0.23 -0.55 8.60 8.07 2qilC1 GLU 132 HA 0.31 0.07 0.29 -0.75 4.29 4.21 2qilC1 GLU 132 HB2 -0.08 0.03 0.11 -0.04 2.09 2.11 2qilC1 GLU 132 HB3 0.17 -0.01 -0.02 -0.04 1.99 2.08 2qilC1 GLU 132 HG2 -0.28 0.13 0.01 -0.04 2.34 2.15 2qilC1 GLU 132 HG3 -0.16 -0.08 -0.07 -0.04 2.34 1.99 2qilC1 ILE 133 H -0.03 0.56 -0.15 -0.55 8.25 8.08 2qilC1 ILE 133 HA 0.09 0.03 0.39 -0.75 4.18 3.94 2qilC1 ILE 133 HB -0.40 0.07 0.11 -0.04 1.89 1.63 2qilC1 ILE 133 HG12 -0.22 -0.03 -0.07 -0.04 1.49 1.12 2qilC1 ILE 133 HG13 -0.12 0.04 0.01 -0.04 1.21 1.10 2qilC1 ILE 133 HG23 -0.20 -0.02 -0.21 -0.04 0.93 0.46 2qilC1 ILE 133 HD13 -1.03 -0.03 -0.19 -0.04 0.88 -0.42 2qilC1 ARG 134 H 0.08 0.64 -0.02 -0.55 8.46 8.60 2qilC1 ARG 134 HA -0.00 -0.04 0.36 -0.75 4.34 3.90 2qilC1 ARG 134 HB2 -0.12 0.10 0.08 -0.04 1.90 1.91 2qilC1 ARG 134 HB3 -0.32 -0.00 -0.02 -0.04 1.80 1.42 2qilC1 ARG 134 HG2 -0.02 -0.04 -0.06 -0.04 1.67 1.51 2qilC1 ARG 134 HG3 0.16 -0.05 -0.01 -0.04 1.67 1.74 2qilC1 ARG 134 HD2 0.37 -0.10 -0.09 -0.04 3.22 3.36 2qilC1 ARG 134 HD3 -0.38 0.02 -0.12 -0.04 3.22 2.70 2qilC1 HIS 135 H 0.35 0.52 -0.31 -0.55 8.41 8.43 2qilC1 HIS 135 HA 0.20 0.15 0.44 -0.75 4.63 4.66 2qilC1 HIS 135 HB2 0.27 0.14 0.17 -0.04 3.26 3.80 2qilC1 HIS 135 HB3 0.24 0.00 0.14 -0.04 3.20 3.53 2qilC1 HIS 135 HD2 0.15 -0.05 -0.08 -0.04 6.97 6.94 2qilC1 HIS 135 HE1 0.05 0.21 -0.02 -0.04 7.75 7.94 2qilC1 GLN 136 H 0.26 0.46 -0.12 -0.55 8.47 8.52 2qilC1 GLN 136 HA 0.11 0.05 0.53 -0.75 4.36 4.30 2qilC1 GLN 136 HB2 0.40 0.02 0.12 -0.04 2.15 2.66 2qilC1 GLN 136 HB3 0.13 0.18 0.19 -0.04 2.02 2.48 2qilC1 GLN 136 HG2 -0.20 -0.04 -0.06 -0.04 2.40 2.06 2qilC1 GLN 136 HG3 0.15 -0.02 -0.37 -0.04 2.39 2.10 2qilC1 GLN 136 HE21 0.20 0.54 0.03 -0.04 6.97 7.70 2qilC1 GLN 136 HE22 0.35 0.02 0.02 -0.04 7.69 8.04 2qilC1 LEU 137 H 0.05 0.41 -0.29 -0.55 8.37 7.99 2qilC1 LEU 137 HA 0.24 -0.01 0.43 -0.75 4.35 4.26 2qilC1 LEU 137 HB2 -0.07 0.18 0.10 -0.04 1.64 1.81 2qilC1 LEU 137 HB3 -0.11 -0.10 -0.06 -0.04 1.64 1.33 2qilC1 LEU 137 HG -0.10 0.23 -0.05 -0.04 1.64 1.68 2qilC1 LEU 137 HD13 -0.10 -0.04 -0.16 -0.04 0.93 0.60 2qilC1 LEU 137 HD23 -0.33 -0.02 -0.11 -0.04 0.89 0.39 2qilC1 THR 138 H 0.01 0.59 -0.06 -0.55 8.28 8.27 2qilC1 THR 138 HA -0.03 0.01 0.50 -0.75 4.39 4.12 2qilC1 THR 138 HB 0.11 -0.00 -0.01 -0.04 4.32 4.38 2qilC1 THR 138 HG23 0.16 0.05 -0.10 -0.04 1.22 1.29 2qilC1 GLN 139 H -0.11 0.58 -0.07 -0.55 8.47 8.32 2qilC1 GLN 139 HA -0.04 0.08 0.48 -0.75 4.36 4.13 2qilC1 GLN 139 HB2 -0.12 0.03 0.15 -0.04 2.15 2.17 2qilC1 GLN 139 HB3 -0.05 -0.08 0.05 -0.04 2.02 1.90 2qilC1 GLN 139 HG2 -0.71 0.27 0.16 -0.04 2.40 2.07 2qilC1 GLN 139 HG3 -0.31 -0.07 0.04 -0.04 2.39 2.01 2qilC1 GLN 139 HE21 0.03 -0.04 0.01 -0.04 6.97 6.92 2qilC1 GLN 139 HE22 -0.00 -0.06 0.03 -0.04 7.69 7.62 2qilC1 ILE 140 H -0.07 0.49 -0.06 -0.55 8.25 8.06 2qilC1 ILE 140 HA -0.14 0.17 0.88 -0.75 4.18 4.33 2qilC1 ILE 140 HB -0.43 0.14 0.13 -0.04 1.89 1.69 2qilC1 ILE 140 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.43 2qilC1 ILE 140 HG13 -0.05 0.07 0.10 -0.04 1.21 1.30 2qilC1 ILE 140 HG23 -0.48 -0.04 -0.02 -0.04 0.93 0.34 2qilC1 ILE 140 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 2qilC1 HIS 141 H -0.05 0.32 -0.01 -0.55 8.41 8.13 2qilC1 HIS 141 HA -0.06 0.24 0.94 -0.75 4.63 4.99 2qilC1 HIS 141 HB2 -0.11 0.01 0.09 -0.04 3.26 3.21 2qilC1 HIS 141 HB3 -0.10 -0.08 0.10 -0.04 3.20 3.07 2qilC1 HIS 141 HD2 -0.10 0.08 -0.25 -0.04 6.97 6.66 2qilC1 HIS 141 HE1 -0.11 0.23 -0.43 -0.04 7.75 7.39 2qilC1 GLY 142 H -0.02 0.25 -0.21 -0.55 8.43 7.90 2qilC1 GLY 142 HA2 0.00 0.08 0.24 -0.51 4.01 3.82 2qilC1 GLY 142 HA3 -0.00 0.03 0.36 -0.51 4.01 3.88 2qilC1 LEU 143 H -0.06 0.38 -0.23 -0.55 8.37 7.91 2qilC1 LEU 143 HA -0.16 0.03 0.30 -0.75 4.35 3.76 2qilC1 LEU 143 HB2 -0.20 0.03 -0.27 -0.04 1.64 1.16 2qilC1 LEU 143 HB3 -0.45 0.01 -0.22 -0.04 1.64 0.95 2qilC1 LEU 143 HG -0.29 -0.05 -0.14 -0.04 1.64 1.12 2qilC1 LEU 143 HD13 -0.80 -0.00 -0.16 -0.04 0.93 -0.07 2qilC1 LEU 143 HD23 -0.51 -0.00 -0.17 -0.04 0.89 0.17 2qilC1 TYR 144 H -0.04 0.62 0.35 -0.55 8.29 8.68 2qilC1 TYR 144 HA 0.06 -0.01 0.40 -0.75 4.56 4.25 2qilC1 TYR 144 HB2 0.10 0.22 0.14 -0.04 3.06 3.48 2qilC1 TYR 144 HB3 0.10 0.00 0.17 -0.04 2.98 3.21 2qilC1 TYR 144 HD2 0.13 0.03 -0.10 -0.04 7.15 7.17 2qilC1 TYR 144 HE2 0.09 0.08 -0.11 -0.04 6.85 6.87 2qilC1 ARG 145 H 0.08 0.48 -0.42 -0.55 8.46 8.04 2qilC1 ARG 145 HA 0.10 0.13 0.65 -0.75 4.34 4.47 2qilC1 ARG 145 HB2 0.05 0.10 0.01 -0.04 1.90 2.02 2qilC1 ARG 145 HB3 0.05 -0.08 0.04 -0.04 1.80 1.77 2qilC1 ARG 145 HG2 0.09 -0.06 -0.11 -0.04 1.67 1.55 2qilC1 ARG 145 HG3 0.08 0.21 -0.25 -0.04 1.67 1.67 2qilC1 ARG 145 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.12 2qilC1 ARG 145 HD3 0.04 -0.09 -0.02 -0.04 3.22 3.10 2qilC1 SER 146 H 0.07 0.23 -0.02 -0.55 8.46 8.20 2qilC1 SER 146 HA 0.06 0.20 0.56 -0.75 4.49 4.55 2qilC1 SER 146 HB2 0.05 -0.10 0.08 -0.04 3.95 3.94 2qilC1 SER 146 HB3 0.04 0.15 -0.09 -0.04 3.93 3.99 2qilC1 SER 147 H 0.05 0.23 0.07 -0.55 8.46 8.27 2qilC1 SER 147 HA 0.07 0.07 0.41 -0.75 4.49 4.28 2qilC1 SER 147 HB2 0.04 -0.07 0.11 -0.04 3.95 3.99 2qilC1 SER 147 HB3 0.04 0.47 0.21 -0.04 3.93 4.61 2qilC1 ASP 148 H 0.07 0.10 -0.36 -0.55 8.40 7.66 2qilC1 ASP 148 HA 0.09 0.18 0.79 -0.75 4.63 4.94 2qilC1 ASP 148 HB2 0.09 -0.01 0.15 -0.04 2.71 2.91 2qilC1 ASP 148 HB3 0.05 -0.00 0.01 -0.04 2.70 2.72 2qilC1 LYS 149 H 0.08 0.36 -0.50 -0.55 8.42 7.80 2qilC1 LYS 149 HA 0.01 0.15 0.53 -0.75 4.32 4.25 2qilC1 LYS 149 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 2qilC1 LYS 149 HB3 -0.07 -0.04 0.03 -0.04 1.79 1.67 2qilC1 LYS 149 HG2 -0.17 0.01 -0.01 -0.04 1.46 1.26 2qilC1 LYS 149 HG3 0.07 -0.12 -0.67 -0.04 1.46 0.69 2qilC1 LYS 149 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 2qilC1 LYS 149 HD3 -0.06 0.12 -0.08 -0.04 1.68 1.62 2qilC1 LYS 149 HE2 -0.10 -0.05 -0.05 -0.04 2.99 2.76 2qilC1 LYS 149 HE3 0.06 -0.08 -0.10 -0.04 2.99 2.83 2qilC1 THR 150 H 0.07 0.32 0.01 -0.55 8.28 8.13 2qilC1 THR 150 HA 0.21 0.18 0.98 -0.75 4.39 5.00 2qilC1 THR 150 HB 0.13 -0.06 0.17 -0.04 4.32 4.52 2qilC1 THR 150 HG23 0.12 -0.01 -0.12 -0.04 1.22 1.16 2qilC1 GLY 151 H 0.04 0.36 0.14 -0.55 8.43 8.43 2qilC1 GLY 151 HA2 0.10 0.13 0.45 -0.51 4.01 4.18 2qilC1 GLY 151 HA3 0.07 0.00 0.33 -0.51 4.01 3.90 2qilC1 GLY 152 H 0.07 0.20 0.26 -0.55 8.43 8.41 2qilC1 GLY 152 HA2 0.10 -0.02 0.34 -0.51 4.01 3.92 2qilC1 GLY 152 HA3 -0.03 0.54 1.09 -0.51 4.01 5.10 2qilC1 TYR 153 H -0.29 0.52 0.44 -0.55 8.29 8.41 2qilC1 TYR 153 HA -0.08 0.06 0.82 -0.75 4.56 4.60 2qilC1 TYR 153 HB2 -0.12 0.10 0.19 -0.04 3.06 3.20 2qilC1 TYR 153 HB3 -0.06 0.01 -0.21 -0.04 2.98 2.68 2qilC1 TYR 153 HD2 -0.00 0.01 -0.35 -0.04 7.15 6.77 2qilC1 TYR 153 HE2 0.01 0.01 -0.15 -0.04 6.85 6.68 2qilC1 TRP 154 H -0.10 0.45 0.43 -0.55 7.97 8.20 2qilC1 TRP 154 HA -0.18 0.36 0.98 -0.75 4.62 5.03 2qilC1 TRP 154 HB2 -0.04 0.08 0.10 -0.04 3.23 3.33 2qilC1 TRP 154 HB3 -0.09 0.01 0.06 -0.04 3.23 3.16 2qilC1 TRP 154 HD1 -0.02 0.04 -0.13 -0.04 7.22 7.07 2qilC1 TRP 154 HE1 0.06 0.00 -0.05 -0.04 10.20 10.18 2qilC1 TRP 154 HE3 0.09 0.09 -0.63 -0.04 7.59 7.10 2qilC1 TRP 154 HZ2 0.04 -0.02 -0.09 -0.04 7.44 7.32 2qilC1 TRP 154 HZ3 0.15 -0.02 -0.31 -0.04 7.13 6.91 2qilC1 TRP 154 HH2 0.08 -0.03 -0.15 -0.04 7.19 7.06 2qilC1 LYS 155 H 0.34 0.69 0.37 -0.55 8.42 9.26 2qilC1 LYS 155 HA 0.39 0.26 1.09 -0.75 4.32 5.31 2qilC1 LYS 155 HB2 0.42 -0.04 -0.12 -0.04 1.87 2.09 2qilC1 LYS 155 HB3 0.27 -0.04 0.06 -0.04 1.79 2.03 2qilC1 LYS 155 HG2 0.15 0.07 -0.07 -0.04 1.46 1.57 2qilC1 LYS 155 HG3 0.10 -0.03 0.03 -0.04 1.46 1.52 2qilC1 LYS 155 HD2 0.02 0.00 -0.08 -0.04 1.69 1.58 2qilC1 LYS 155 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.58 2qilC1 LYS 155 HE2 0.13 -0.04 -0.13 -0.04 2.99 2.90 2qilC1 LYS 155 HE3 0.08 0.03 -0.21 -0.04 2.99 2.84 2qilC1 ILE 156 H 0.41 0.78 0.42 -0.55 8.25 9.31 2qilC1 ILE 156 HA 0.16 0.30 1.11 -0.75 4.18 5.01 2qilC1 ILE 156 HB 0.47 -0.09 0.19 -0.04 1.89 2.41 2qilC1 ILE 156 HG12 -0.00 0.09 -0.02 -0.04 1.49 1.51 2qilC1 ILE 156 HG13 0.15 -0.06 -0.19 -0.04 1.21 1.07 2qilC1 ILE 156 HG23 0.18 0.00 -0.23 -0.04 0.93 0.84 2qilC1 ILE 156 HD13 -0.17 -0.01 -0.10 -0.04 0.88 0.56 2qilC1 THR 157 H 0.10 0.68 0.35 -0.55 8.28 8.86 2qilC1 THR 157 HA 0.06 0.31 1.11 -0.75 4.39 5.11 2qilC1 THR 157 HB 0.05 -0.08 0.14 -0.04 4.32 4.38 2qilC1 THR 157 HG23 0.02 0.07 -0.09 -0.04 1.22 1.17 2qilC1 MET 158 H 0.03 0.88 0.28 -0.55 8.47 9.11 2qilC1 MET 158 HA 0.06 0.13 0.88 -0.75 4.52 4.85 2qilC1 MET 158 HB2 0.03 -0.15 0.12 -0.04 2.15 2.10 2qilC1 MET 158 HB3 0.06 0.01 0.17 -0.04 2.03 2.22 2qilC1 MET 158 HG2 0.12 0.12 -0.16 -0.04 2.63 2.68 2qilC1 MET 158 HG3 0.16 -0.02 -0.07 -0.04 2.56 2.58 2qilC1 MET 158 HE3 0.09 0.02 -0.10 -0.04 2.10 2.07 2qilC1 ASN 159 H 0.03 0.61 0.31 -0.55 8.53 8.94 2qilC1 ASN 159 HA 0.02 0.09 0.40 -0.75 4.76 4.51 2qilC1 ASN 159 HB2 0.02 -0.03 0.16 -0.04 2.88 2.98 2qilC1 ASN 159 HB3 0.02 0.00 0.03 -0.04 2.79 2.80 2qilC1 ASN 159 HD21 0.02 0.11 -0.01 -0.04 7.03 7.11 2qilC1 ASN 159 HD22 0.02 -0.07 0.05 -0.04 7.74 7.70 2qilC1 ASP 160 H 0.02 0.01 -0.31 -0.55 8.40 7.57 2qilC1 ASP 160 HA 0.00 0.25 0.81 -0.75 4.63 4.94 2qilC1 ASP 160 HB2 0.00 0.05 0.16 -0.04 2.71 2.88 2qilC1 ASP 160 HB3 0.01 0.01 0.05 -0.04 2.70 2.72 2qilC1 GLY 161 H 0.01 0.59 -0.31 -0.55 8.43 8.16 2qilC1 GLY 161 HA2 -0.00 0.05 0.30 -0.51 4.01 3.84 2qilC1 GLY 161 HA3 -0.01 0.14 0.59 -0.51 4.01 4.22 2qilC1 SER 162 H -0.02 -0.06 -0.33 -0.55 8.46 7.50 2qilC1 SER 162 HA -0.09 0.10 0.53 -0.75 4.49 4.28 2qilC1 SER 162 HB2 -0.06 -0.13 0.03 -0.04 3.95 3.75 2qilC1 SER 162 HB3 -0.21 0.10 -0.01 -0.04 3.93 3.76 2qilC1 THR 163 H -0.19 0.17 0.25 -0.55 8.28 7.96 2qilC1 THR 163 HA -0.04 0.45 1.30 -0.75 4.39 5.34 2qilC1 THR 163 HB 0.02 -0.00 0.05 -0.04 4.32 4.35 2qilC1 THR 163 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04 2qilC1 TYR 164 H 0.19 0.58 0.42 -0.55 8.29 8.93 2qilC1 TYR 164 HA 0.09 0.12 0.75 -0.75 4.56 4.76 2qilC1 TYR 164 HB2 0.31 -0.04 0.13 -0.04 3.06 3.41 2qilC1 TYR 164 HB3 0.37 -0.00 0.04 -0.04 2.98 3.35 2qilC1 TYR 164 HD2 0.10 -0.01 -0.05 -0.04 7.15 7.15 2qilC1 TYR 164 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 2qilC1 GLN 165 H 0.03 0.25 0.21 -0.55 8.47 8.42 2qilC1 GLN 165 HA -0.11 0.34 1.00 -0.75 4.36 4.83 2qilC1 GLN 165 HB2 -0.02 -0.01 -0.11 -0.04 2.15 1.97 2qilC1 GLN 165 HB3 -0.10 -0.03 0.03 -0.04 2.02 1.88 2qilC1 GLN 165 HG2 -0.15 -0.06 -0.12 -0.04 2.40 2.03 2qilC1 GLN 165 HG3 -0.01 0.20 0.17 -0.04 2.39 2.71 2qilC1 GLN 165 HE21 -0.33 -0.00 -0.07 -0.04 6.97 6.52 2qilC1 GLN 165 HE22 -0.28 -0.01 -0.08 -0.04 7.69 7.28 2qilC1 SER 166 H -0.66 0.57 0.39 -0.55 8.46 8.20 2qilC1 SER 166 HA -0.40 0.11 0.76 -0.75 4.49 4.20 2qilC1 SER 166 HB2 -1.86 -0.00 -0.22 -0.04 3.95 1.82 2qilC1 SER 166 HB3 -1.72 -0.01 -0.05 -0.04 3.93 2.11 2qilC1 ASP 167 H -0.16 0.17 0.14 -0.55 8.40 8.00 2qilC1 ASP 167 HA -0.02 0.21 0.79 -0.75 4.63 4.85 2qilC1 ASP 167 HB2 -0.06 0.03 0.11 -0.04 2.71 2.74 2qilC1 ASP 167 HB3 -0.03 0.01 0.17 -0.04 2.70 2.80 2qilC1 LEU 168 H 0.04 0.50 0.11 -0.55 8.37 8.47 2qilC1 LEU 168 HA 0.11 0.13 0.20 -0.75 4.35 4.04 2qilC1 LEU 168 HB2 0.05 -0.12 -0.36 -0.04 1.64 1.17 2qilC1 LEU 168 HB3 0.06 0.06 -0.14 -0.04 1.64 1.58 2qilC1 LEU 168 HG 0.01 -0.06 -0.40 -0.04 1.64 1.15 2qilC1 LEU 168 HD13 -0.08 0.04 -0.21 -0.04 0.93 0.64 2qilC1 LEU 168 HD23 0.12 0.01 -0.23 -0.04 0.89 0.75 2qilC1 SER 169 H 0.07 -0.02 -0.35 -0.55 8.46 7.61 2qilC1 SER 169 HA 0.16 0.30 0.74 -0.75 4.49 4.94 2qilC1 SER 169 HB2 0.07 -0.01 0.19 -0.04 3.95 4.16 2qilC1 SER 169 HB3 0.08 -0.04 0.19 -0.04 3.93 4.12 2qilC1 LYS 170 H 0.08 0.42 -0.23 -0.55 8.42 8.13 2qilC1 LYS 170 HA 0.03 0.14 0.84 -0.75 4.32 4.58 2qilC1 LYS 170 HB2 0.01 0.01 -0.01 -0.04 1.87 1.83 2qilC1 LYS 170 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 2qilC1 LYS 170 HG2 0.00 0.04 -0.05 -0.04 1.46 1.41 2qilC1 LYS 170 HG3 0.02 -0.11 -0.41 -0.04 1.46 0.91 2qilC1 LYS 170 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.56 2qilC1 LYS 170 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.62 2qilC1 LYS 170 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 2qilC1 LYS 170 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2qilC1 LYS 171 H 0.02 0.07 0.11 -0.55 8.42 8.06 2qilC1 LYS 171 HA 0.25 0.13 0.51 -0.75 4.32 4.46 2qilC1 LYS 171 HB2 -0.05 -0.00 0.08 -0.04 1.87 1.86 2qilC1 LYS 171 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.75 2qilC1 LYS 171 HG2 0.02 0.03 0.04 -0.04 1.46 1.52 2qilC1 LYS 171 HG3 -0.13 0.02 0.07 -0.04 1.46 1.38 2qilC1 LYS 171 HD2 -0.47 0.01 -0.01 -0.04 1.69 1.19 2qilC1 LYS 171 HD3 -0.28 -0.03 0.01 -0.04 1.68 1.34 2qilC1 LYS 171 HE2 -0.60 -0.03 0.01 -0.04 2.99 2.33 2qilC1 LYS 171 HE3 -2.43 0.04 -0.00 -0.04 2.99 0.56 2qilC1 PHE 172 H 0.44 0.13 0.11 -0.55 8.34 8.47 2qilC1 PHE 172 HA 0.04 0.04 0.37 -0.75 4.62 4.32 2qilC1 PHE 172 HB2 0.25 0.07 0.07 -0.04 3.15 3.51 2qilC1 PHE 172 HB3 -0.12 -0.01 0.06 -0.04 3.06 2.96 2qilC1 PHE 172 HD2 -0.61 0.01 -0.13 -0.04 7.28 6.52 2qilC1 PHE 172 HE2 0.02 0.01 -0.12 -0.04 7.38 7.25 2qilC1 PHE 172 HZ 0.07 -0.05 -0.11 -0.04 7.32 7.19 2qilC1 GLU 173 H -0.86 0.15 0.12 -0.55 8.60 7.46 2qilC1 GLU 173 HA -0.19 0.15 0.65 -0.75 4.29 4.14 2qilC1 GLU 173 HB2 -0.37 0.03 0.20 -0.04 2.09 1.91 2qilC1 GLU 173 HB3 -0.21 -0.10 0.12 -0.04 1.99 1.76 2qilC1 GLU 173 HG2 -0.09 0.00 0.02 -0.04 2.34 2.23 2qilC1 GLU 173 HG3 -0.13 0.08 0.02 -0.04 2.34 2.27 2qilC1 TYR 174 H 0.11 0.43 0.14 -0.55 8.29 8.42 2qilC1 TYR 174 HA 0.23 0.03 0.39 -0.75 4.56 4.45 2qilC1 TYR 174 HB2 0.07 0.04 0.11 -0.04 3.06 3.23 2qilC1 TYR 174 HB3 0.14 0.01 -0.00 -0.04 2.98 3.09 2qilC1 TYR 174 HD2 0.21 0.03 0.03 -0.04 7.15 7.38 2qilC1 TYR 174 HE2 0.25 0.01 -0.03 -0.04 6.85 7.04 2qilC1 ASN 175 H 0.09 0.10 -0.20 -0.55 8.53 7.97 2qilC1 ASN 175 HA 0.13 0.15 0.29 -0.75 4.76 4.57 2qilC1 ASN 175 HB2 0.05 0.10 0.11 -0.04 2.88 3.10 2qilC1 ASN 175 HB3 0.06 0.01 0.04 -0.04 2.79 2.86 2qilC1 ASN 175 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 2qilC1 ASN 175 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 2qilC1 THR 176 H 0.05 0.23 -0.46 -0.55 8.28 7.55 2qilC1 THR 176 HA 0.31 0.21 0.86 -0.75 4.39 5.01 2qilC1 THR 176 HB 0.12 0.01 0.15 -0.04 4.32 4.56 2qilC1 THR 176 HG23 0.09 -0.01 -0.16 -0.04 1.22 1.10 2qilC1 GLU 177 H 0.20 0.20 -0.19 -0.55 8.60 8.26 2qilC1 GLU 177 HA 0.23 -0.03 0.32 -0.75 4.29 4.05 2qilC1 GLU 177 HB2 0.41 -0.01 0.18 -0.04 2.09 2.62 2qilC1 GLU 177 HB3 0.46 0.02 0.09 -0.04 1.99 2.52 2qilC1 GLU 177 HG2 0.26 0.38 -0.05 -0.04 2.34 2.89 2qilC1 GLU 177 HG3 0.48 -0.09 0.06 -0.04 2.34 2.74 2qilC1 LYS 178 H 0.19 0.01 0.19 -0.55 8.42 8.25 2qilC1 LYS 178 HA 0.20 0.19 0.64 -0.75 4.32 4.60 2qilC1 LYS 178 HB2 0.14 -0.08 0.08 -0.04 1.87 1.97 2qilC1 LYS 178 HB3 0.13 0.08 0.13 -0.04 1.79 2.09 2qilC1 LYS 178 HG2 0.11 -0.03 0.05 -0.04 1.46 1.55 2qilC1 LYS 178 HG3 0.15 -0.02 0.06 -0.04 1.46 1.61 2qilC1 LYS 178 HD2 -0.06 0.00 0.05 -0.04 1.69 1.64 2qilC1 LYS 178 HD3 -0.01 0.10 -0.14 -0.04 1.68 1.58 2qilC1 LYS 178 HE2 -0.18 -0.05 0.03 -0.04 2.99 2.75 2qilC1 LYS 178 HE3 -0.74 -0.03 0.02 -0.04 2.99 2.20 2qilC1 PRO 179 HA -0.27 0.01 0.41 -0.51 4.44 4.08 2qilC1 PRO 179 HB2 0.01 0.04 0.04 -0.04 2.28 2.32 2qilC1 PRO 179 HB3 0.02 -0.01 0.14 -0.04 2.02 2.13 2qilC1 PRO 179 HG2 0.09 -0.01 0.14 -0.04 2.03 2.20 2qilC1 PRO 179 HG3 0.14 0.43 0.26 -0.04 2.03 2.81 2qilC1 PRO 179 HD2 0.09 0.05 0.17 -0.04 3.68 3.96 2qilC1 PRO 179 HD3 0.16 0.14 0.24 -0.04 3.65 4.14 2qilC1 PRO 180 HA -0.21 -0.05 0.51 -0.51 4.44 4.17 2qilC1 PRO 180 HB2 -0.07 0.01 -0.11 -0.04 2.28 2.08 2qilC1 PRO 180 HB3 -0.10 -0.04 -0.37 -0.04 2.02 1.47 2qilC1 PRO 180 HG2 -0.03 0.10 0.04 -0.04 2.03 2.09 2qilC1 PRO 180 HG3 -0.40 -0.10 0.06 -0.04 2.03 1.55 2qilC1 PRO 180 HD2 -0.14 0.12 0.17 -0.04 3.68 3.79 2qilC1 PRO 180 HD3 -0.91 0.12 0.20 -0.04 3.65 3.01 2qilC1 ILE 181 H -0.15 0.38 0.26 -0.55 8.25 8.19 2qilC1 ILE 181 HA -0.04 0.25 0.96 -0.75 4.18 4.59 2qilC1 ILE 181 HB -0.02 0.01 -0.02 -0.04 1.89 1.81 2qilC1 ILE 181 HG12 -0.21 -0.01 0.03 -0.04 1.49 1.27 2qilC1 ILE 181 HG13 -0.12 -0.06 -0.29 -0.04 1.21 0.70 2qilC1 ILE 181 HG23 -0.13 0.03 -0.13 -0.04 0.93 0.65 2qilC1 ILE 181 HD13 -0.18 0.01 -0.15 -0.04 0.88 0.52 2qilC1 ASN 182 H -0.01 0.17 0.12 -0.55 8.53 8.27 2qilC1 ASN 182 HA -0.03 0.34 0.78 -0.75 4.76 5.10 2qilC1 ASN 182 HB2 0.00 -0.03 0.18 -0.04 2.88 2.99 2qilC1 ASN 182 HB3 -0.00 0.01 0.06 -0.04 2.79 2.82 2qilC1 ASN 182 HD21 0.01 0.03 -0.02 -0.04 7.03 7.00 2qilC1 ASN 182 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 2qilC1 ILE 183 H -0.05 0.52 0.25 -0.55 8.25 8.42 2qilC1 ILE 183 HA -0.05 0.04 0.29 -0.75 4.18 3.71 2qilC1 ILE 183 HB -0.08 0.01 0.03 -0.04 1.89 1.81 2qilC1 ILE 183 HG12 -0.05 0.17 -0.01 -0.04 1.49 1.56 2qilC1 ILE 183 HG13 -0.01 0.00 -0.22 -0.04 1.21 0.93 2qilC1 ILE 183 HG23 -0.18 -0.01 -0.08 -0.04 0.93 0.63 2qilC1 ILE 183 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 2qilC1 ASP 184 H -0.01 0.12 -0.29 -0.55 8.40 7.68 2qilC1 ASP 184 HA 0.01 0.20 0.55 -0.75 4.63 4.64 2qilC1 ASP 184 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 2qilC1 ASP 184 HB3 0.01 0.02 0.05 -0.04 2.70 2.73 2qilC1 GLU 185 H 0.01 0.40 -0.47 -0.55 8.60 7.99 2qilC1 GLU 185 HA 0.02 0.21 0.78 -0.75 4.29 4.55 2qilC1 GLU 185 HB2 0.02 0.15 0.12 -0.04 2.09 2.35 2qilC1 GLU 185 HB3 0.03 -0.14 0.19 -0.04 1.99 2.03 2qilC1 GLU 185 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 2qilC1 GLU 185 HG3 0.01 -0.04 -0.29 -0.04 2.34 1.98 2qilC1 ILE 186 H 0.02 0.36 -0.29 -0.55 8.25 7.79 2qilC1 ILE 186 HA 0.05 -0.01 0.60 -0.75 4.18 4.06 2qilC1 ILE 186 HB 0.02 0.17 0.10 -0.04 1.89 2.14 2qilC1 ILE 186 HG12 0.04 -0.04 -0.13 -0.04 1.49 1.32 2qilC1 ILE 186 HG13 0.00 -0.05 -0.07 -0.04 1.21 1.06 2qilC1 ILE 186 HG23 0.04 -0.00 -0.26 -0.04 0.93 0.67 2qilC1 ILE 186 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.70 2qilC1 LYS 187 H 0.05 0.51 0.42 -0.55 8.42 8.84 2qilC1 LYS 187 HA 0.03 0.12 0.64 -0.75 4.32 4.36 2qilC1 LYS 187 HB2 0.03 -0.10 -0.20 -0.04 1.87 1.56 2qilC1 LYS 187 HB3 0.03 0.03 -0.02 -0.04 1.79 1.79 2qilC1 LYS 187 HG2 0.02 0.00 -0.10 -0.04 1.46 1.35 2qilC1 LYS 187 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 2qilC1 LYS 187 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.54 2qilC1 LYS 187 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 2qilC1 LYS 187 HE2 0.02 0.00 -0.01 -0.04 2.99 2.95 2qilC1 LYS 187 HE3 0.02 0.08 -0.26 -0.04 2.99 2.79 2qilC1 THR 188 H 0.05 0.33 0.30 -0.55 8.28 8.42 2qilC1 THR 188 HA 0.03 0.25 0.67 -0.75 4.39 4.59 2qilC1 THR 188 HB 0.03 0.02 -0.01 -0.04 4.32 4.32 2qilC1 THR 188 HG23 0.02 -0.00 -0.19 -0.04 1.22 1.01 2qilC1 ILE 189 H 0.01 0.56 0.29 -0.55 8.25 8.56 2qilC1 ILE 189 HA 0.06 0.22 1.04 -0.75 4.18 4.75 2qilC1 ILE 189 HB -0.05 0.01 0.13 -0.04 1.89 1.94 2qilC1 ILE 189 HG12 0.01 -0.03 -0.16 -0.04 1.49 1.27 2qilC1 ILE 189 HG13 0.04 0.07 -0.31 -0.04 1.21 0.96 2qilC1 ILE 189 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.66 2qilC1 ILE 189 HD13 0.05 -0.02 -0.22 -0.04 0.88 0.65 2qilC1 GLU 190 H 0.10 0.60 0.38 -0.55 8.60 9.13 2qilC1 GLU 190 HA -0.05 0.25 1.11 -0.75 4.29 4.84 2qilC1 GLU 190 HB2 0.12 -0.07 0.09 -0.04 2.09 2.19 2qilC1 GLU 190 HB3 0.01 0.03 -0.00 -0.04 1.99 1.98 2qilC1 GLU 190 HG2 0.01 0.04 -0.03 -0.04 2.34 2.33 2qilC1 GLU 190 HG3 0.04 -0.06 -0.29 -0.04 2.34 1.98 2qilC1 ALA 191 H -0.15 0.62 0.40 -0.55 8.40 8.72 2qilC1 ALA 191 HA -0.23 0.26 1.10 -0.75 4.34 4.71 2qilC1 ALA 191 HB3 -0.18 -0.00 0.00 -0.04 1.41 1.19 2qilC1 GLU 192 H -0.52 0.55 0.38 -0.55 8.60 8.46 2qilC1 GLU 192 HA -0.21 0.29 1.10 -0.75 4.29 4.72 2qilC1 GLU 192 HB2 -0.32 -0.01 -0.16 -0.04 2.09 1.57 2qilC1 GLU 192 HB3 -0.29 -0.10 0.10 -0.04 1.99 1.66 2qilC1 GLU 192 HG2 -0.04 0.01 -0.10 -0.04 2.34 2.17 2qilC1 GLU 192 HG3 -0.07 0.04 0.07 -0.04 2.34 2.33 2qilC1 ILE 193 H -0.17 0.67 0.45 -0.55 8.25 8.65 2qilC1 ILE 193 HA -0.11 0.30 1.17 -0.75 4.18 4.78 2qilC1 ILE 193 HB -0.23 -0.04 0.23 -0.04 1.89 1.80 2qilC1 ILE 193 HG12 -0.17 0.03 -0.09 -0.04 1.49 1.22 2qilC1 ILE 193 HG13 -0.20 -0.07 -0.17 -0.04 1.21 0.74 2qilC1 ILE 193 HG23 -0.19 0.02 -0.10 -0.04 0.93 0.62 2qilC1 ILE 193 HD13 -0.16 0.01 -0.08 -0.04 0.88 0.61 2qilC1 ASN 194 H -0.03 0.66 0.16 -0.55 8.53 8.77 2qilC1 ASN 194 HA 0.15 0.21 0.73 -0.75 4.76 5.09 2qilC1 ASN 194 HB2 0.06 -0.06 -0.09 -0.04 2.88 2.75 2qilC1 ASN 194 HB3 0.10 0.06 0.00 -0.04 2.79 2.90 2qilC1 ASN 194 HD21 0.06 -0.01 -0.24 -0.04 7.03 6.80 2qilC1 ASN 194 HD22 0.09 0.10 -0.16 -0.04 7.74 7.73