============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 5 1.000 7.940 -22.320 16.804 -99.200 -91.000 TYR 6 0.840 6.739 -31.596 10.897 -99.200 -91.000 HIS 19 0.900 14.156 -20.514 -4.146 -99.200 -91.000 TYR 26 0.840 13.340 -16.316 -6.028 -99.200 -91.000 PHE 27 1.000 12.921 -20.731 -15.906 -99.200 -91.000 HIS 44 0.900 11.397 -31.763 2.651 -99.200 -91.000 TYR 57 0.840 2.849 -23.909 -12.660 -99.200 -91.000 TYR 58 0.840 2.500 -27.987 -4.907 -99.200 -91.000 TYR 66 0.840 3.710 -18.802 14.878 -99.200 -91.000 PHE 68 1.000 11.810 -18.711 17.625 -99.200 -91.000 PHE 75 1.000 10.312 -22.284 23.656 -99.200 -91.000 TRP 76 1.040 7.923 -15.072 24.848 -99.200 -91.000 TRP6 76 1.020 6.204 -13.874 23.760 -99.200 -91.000 TYR 77 0.840 5.038 -21.607 20.839 -99.200 -91.000 PHE 90 1.000 0.767 0.152 17.442 -99.200 -91.000 PHE 111 1.000 8.167 -10.914 33.215 -99.200 -91.000 PHE 125 1.000 6.767 -8.915 13.483 -99.200 -91.000 TYR 131 0.840 2.422 0.082 4.293 -99.200 -91.000 TYR 143 0.840 11.417 -4.678 -11.331 -99.200 -91.000 HIS 157 0.900 9.980 -11.193 -2.733 -99.200 -91.000 TYR 158 0.840 17.786 -12.896 -0.121 -99.200 -91.000 PHE 191 1.000 14.848 0.119 -16.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qufB1 GLU 2 HA 0.05 -0.08 0.19 -0.75 4.29 3.70 2qufB1 GLU 2 HB2 0.04 -0.06 0.05 -0.04 2.09 2.09 2qufB1 GLU 2 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 2qufB1 GLU 2 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 2qufB1 GLU 2 HG3 0.03 0.09 -0.24 -0.04 2.34 2.18 2qufB1 PRO 3 HA 0.03 0.16 0.68 -0.51 4.44 4.81 2qufB1 PRO 3 HB2 0.01 -0.14 -0.06 -0.04 2.28 2.04 2qufB1 PRO 3 HB3 0.02 0.08 -0.15 -0.04 2.02 1.93 2qufB1 PRO 3 HG2 0.04 -0.02 0.03 -0.04 2.03 2.03 2qufB1 PRO 3 HG3 0.03 0.15 0.04 -0.04 2.03 2.22 2qufB1 PRO 3 HD2 0.07 0.02 0.16 -0.04 3.68 3.89 2qufB1 PRO 3 HD3 0.05 0.10 0.16 -0.04 3.65 3.91 2qufB1 ASP 4 H 0.04 0.24 0.11 -0.55 8.40 8.25 2qufB1 ASP 4 HA 0.01 0.12 0.56 -0.75 4.63 4.57 2qufB1 ASP 4 HB2 0.04 0.16 0.11 -0.04 2.71 2.98 2qufB1 ASP 4 HB3 0.10 -0.00 0.21 -0.04 2.70 2.97 2qufB1 LEU 5 H -0.20 0.52 0.07 -0.55 8.37 8.21 2qufB1 LEU 5 HA -0.15 0.05 0.25 -0.75 4.35 3.76 2qufB1 LEU 5 HB2 -0.85 0.01 0.04 -0.04 1.64 0.79 2qufB1 LEU 5 HB3 -0.49 -0.00 -0.08 -0.04 1.64 1.03 2qufB1 LEU 5 HG -0.16 0.18 -0.06 -0.04 1.64 1.56 2qufB1 LEU 5 HD13 -0.21 0.00 -0.10 -0.04 0.93 0.59 2qufB1 LEU 5 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.64 2qufB1 PHE 6 H -0.30 0.12 -0.22 -0.55 8.34 7.39 2qufB1 PHE 6 HA -0.18 0.09 0.32 -0.75 4.62 4.10 2qufB1 PHE 6 HB2 -0.18 -0.03 0.00 -0.04 3.15 2.91 2qufB1 PHE 6 HB3 -0.16 0.06 -0.11 -0.04 3.06 2.81 2qufB1 PHE 6 HD2 -0.38 0.02 -0.05 -0.04 7.28 6.82 2qufB1 PHE 6 HE2 -1.12 0.02 -0.10 -0.04 7.38 6.14 2qufB1 PHE 6 HZ -0.17 -0.00 -0.10 -0.04 7.32 7.00 2qufB1 TYR 7 H 0.19 0.11 -0.27 -0.55 8.29 7.77 2qufB1 TYR 7 HA 0.00 0.05 0.46 -0.75 4.56 4.32 2qufB1 TYR 7 HB2 0.01 -0.04 0.07 -0.04 3.06 3.06 2qufB1 TYR 7 HB3 -0.01 0.20 0.12 -0.04 2.98 3.25 2qufB1 TYR 7 HD2 -0.00 0.02 -0.03 -0.04 7.15 7.09 2qufB1 TYR 7 HE2 0.00 0.01 -0.05 -0.04 6.85 6.78 2qufB1 ILE 8 H -0.01 0.37 -0.21 -0.55 8.25 7.86 2qufB1 ILE 8 HA -0.28 0.01 0.29 -0.75 4.18 3.44 2qufB1 ILE 8 HB -0.10 0.07 0.09 -0.04 1.89 1.92 2qufB1 ILE 8 HG12 0.02 0.21 -0.11 -0.04 1.49 1.57 2qufB1 ILE 8 HG13 -0.02 -0.02 -0.12 -0.04 1.21 1.00 2qufB1 ILE 8 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.61 2qufB1 ILE 8 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 2qufB1 LEU 9 H -0.09 0.73 -0.06 -0.55 8.37 8.40 2qufB1 LEU 9 HA -0.08 0.04 0.39 -0.75 4.35 3.94 2qufB1 LEU 9 HB2 -0.02 0.04 -0.04 -0.04 1.64 1.58 2qufB1 LEU 9 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.59 2qufB1 LEU 9 HG -0.12 0.11 0.00 -0.04 1.64 1.59 2qufB1 LEU 9 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.67 2qufB1 LEU 9 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 2qufB1 GLY 10 H -0.09 0.30 -0.79 -0.55 8.43 7.31 2qufB1 GLY 10 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 2qufB1 GLY 10 HA3 -0.05 0.05 0.28 -0.51 4.01 3.78 2qufB1 ASN 11 H -0.13 0.30 -0.52 -0.55 8.53 7.63 2qufB1 ASN 11 HA -0.07 0.13 0.88 -0.75 4.76 4.94 2qufB1 ASN 11 HB2 -0.10 0.09 -0.05 -0.04 2.88 2.79 2qufB1 ASN 11 HB3 -0.19 0.11 0.12 -0.04 2.79 2.79 2qufB1 ASN 11 HD21 0.05 -0.02 0.00 -0.04 7.03 7.02 2qufB1 ASN 11 HD22 0.03 0.11 0.00 -0.04 7.74 7.84 2qufB1 LYS 12 H -0.06 0.23 0.15 -0.55 8.42 8.18 2qufB1 LYS 12 HA -0.05 0.14 0.34 -0.75 4.32 3.99 2qufB1 LYS 12 HB2 -0.04 -0.04 0.14 -0.04 1.87 1.88 2qufB1 LYS 12 HB3 -0.04 0.01 -0.05 -0.04 1.79 1.68 2qufB1 LYS 12 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 2qufB1 LYS 12 HG3 -0.02 0.06 0.08 -0.04 1.46 1.53 2qufB1 LYS 12 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2qufB1 LYS 12 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2qufB1 LYS 12 HE2 -0.01 0.04 0.04 -0.04 2.99 3.02 2qufB1 LYS 12 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.92 2qufB1 VAL 13 H -0.16 0.09 -0.19 -0.55 8.24 7.42 2qufB1 VAL 13 HA -0.11 0.10 0.46 -0.75 4.13 3.83 2qufB1 VAL 13 HB -0.56 -0.03 0.05 -0.04 2.12 1.54 2qufB1 VAL 13 HG13 -0.11 0.02 -0.14 -0.04 0.97 0.70 2qufB1 VAL 13 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.85 2qufB1 ARG 14 H -0.42 0.11 -0.09 -0.55 8.46 7.51 2qufB1 ARG 14 HA -0.20 0.00 0.39 -0.75 4.34 3.78 2qufB1 ARG 14 HB2 -0.19 0.23 0.16 -0.04 1.90 2.05 2qufB1 ARG 14 HB3 -0.15 0.01 0.02 -0.04 1.80 1.64 2qufB1 ARG 14 HG2 -0.27 -0.09 0.05 -0.04 1.67 1.31 2qufB1 ARG 14 HG3 -0.41 -0.10 0.09 -0.04 1.67 1.20 2qufB1 ARG 14 HD2 -0.17 0.26 0.11 -0.04 3.22 3.38 2qufB1 ARG 14 HD3 -0.07 -0.01 0.03 -0.04 3.22 3.12 2qufB1 ARG 15 H -0.12 0.47 -0.34 -0.55 8.46 7.93 2qufB1 ARG 15 HA -0.05 0.03 0.34 -0.75 4.34 3.90 2qufB1 ARG 15 HB2 -0.06 0.11 -0.00 -0.04 1.90 1.91 2qufB1 ARG 15 HB3 -0.03 0.04 0.00 -0.04 1.80 1.77 2qufB1 ARG 15 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 2qufB1 ARG 15 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.60 2qufB1 ARG 15 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 2qufB1 ARG 15 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 2qufB1 ASP 16 H -0.06 0.36 -0.20 -0.55 8.40 7.94 2qufB1 ASP 16 HA 0.01 0.04 0.52 -0.75 4.63 4.45 2qufB1 ASP 16 HB2 -0.02 0.05 0.17 -0.04 2.71 2.87 2qufB1 ASP 16 HB3 -0.03 0.07 0.21 -0.04 2.70 2.91 2qufB1 LEU 17 H -0.06 0.58 -0.01 -0.55 8.37 8.34 2qufB1 LEU 17 HA -0.01 0.25 0.63 -0.75 4.35 4.46 2qufB1 LEU 17 HB2 -0.08 0.10 0.20 -0.04 1.64 1.82 2qufB1 LEU 17 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.48 2qufB1 LEU 17 HG -0.09 0.05 -0.02 -0.04 1.64 1.55 2qufB1 LEU 17 HD13 -0.09 -0.05 -0.16 -0.04 0.93 0.59 2qufB1 LEU 17 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.74 2qufB1 LEU 18 H -0.03 0.61 -0.09 -0.55 8.37 8.31 2qufB1 LEU 18 HA 0.00 -0.01 0.29 -0.75 4.35 3.87 2qufB1 LEU 18 HB2 -0.02 0.11 0.06 -0.04 1.64 1.75 2qufB1 LEU 18 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 2qufB1 LEU 18 HG -0.05 0.13 0.02 -0.04 1.64 1.70 2qufB1 LEU 18 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 2qufB1 LEU 18 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 2qufB1 SER 19 H -0.01 0.31 -0.39 -0.55 8.46 7.83 2qufB1 SER 19 HA 0.02 0.07 0.50 -0.75 4.49 4.32 2qufB1 SER 19 HB2 -0.04 -0.05 0.05 -0.04 3.95 3.87 2qufB1 SER 19 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 2qufB1 HIS 20 H 0.02 0.36 -0.30 -0.55 8.41 7.95 2qufB1 HIS 20 HA -0.50 0.09 0.76 -0.75 4.63 4.23 2qufB1 HIS 20 HB2 -0.14 0.18 0.28 -0.04 3.26 3.53 2qufB1 HIS 20 HB3 -0.17 0.01 0.06 -0.04 3.20 3.05 2qufB1 HIS 20 HD2 -0.73 -0.02 -0.04 -0.04 6.97 6.13 2qufB1 HIS 20 HE1 -0.15 -0.25 -0.14 -0.04 7.75 7.16 2qufB1 LEU 21 H 0.06 0.73 0.13 -0.55 8.37 8.74 2qufB1 LEU 21 HA 0.08 0.03 0.24 -0.75 4.35 3.95 2qufB1 LEU 21 HB2 0.03 0.03 0.02 -0.04 1.64 1.67 2qufB1 LEU 21 HB3 0.05 -0.04 -0.06 -0.04 1.64 1.56 2qufB1 LEU 21 HG 0.02 0.04 0.00 -0.04 1.64 1.66 2qufB1 LEU 21 HD13 -0.03 -0.04 -0.18 -0.04 0.93 0.63 2qufB1 LEU 21 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 2qufB1 THR 22 H 0.07 0.25 -0.67 -0.55 8.28 7.39 2qufB1 THR 22 HA 0.05 0.10 0.76 -0.75 4.39 4.55 2qufB1 THR 22 HB 0.11 -0.04 0.11 -0.04 4.32 4.45 2qufB1 THR 22 HG23 0.05 0.03 0.01 -0.04 1.22 1.27 2qufB1 ALA 23 H 0.11 0.65 -0.28 -0.55 8.40 8.33 2qufB1 ALA 23 HA -0.11 0.10 0.62 -0.75 4.34 4.20 2qufB1 ALA 23 HB3 -0.37 0.01 0.08 -0.04 1.41 1.09 2qufB1 MET 24 H 0.05 0.27 -0.11 -0.55 8.47 8.13 2qufB1 MET 24 HA 0.14 0.18 0.61 -0.75 4.52 4.70 2qufB1 MET 24 HB2 0.07 0.02 0.05 -0.04 2.15 2.25 2qufB1 MET 24 HB3 0.09 0.02 0.02 -0.04 2.03 2.13 2qufB1 MET 24 HG2 0.10 0.06 -0.01 -0.04 2.63 2.74 2qufB1 MET 24 HG3 0.11 -0.02 -0.03 -0.04 2.56 2.58 2qufB1 MET 24 HE3 0.07 -0.01 -0.21 -0.04 2.10 1.91 2qufB1 GLU 25 H -0.01 0.06 -0.21 -0.55 8.60 7.89 2qufB1 GLU 25 HA -0.01 0.12 0.49 -0.75 4.29 4.14 2qufB1 GLU 25 HB2 -0.06 -0.04 -0.03 -0.04 2.09 1.92 2qufB1 GLU 25 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 2qufB1 GLU 25 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.27 2qufB1 GLU 25 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 2qufB1 ALA 26 H -0.08 0.19 -0.42 -0.55 8.40 7.53 2qufB1 ALA 26 HA -0.11 -0.01 0.63 -0.75 4.34 4.10 2qufB1 ALA 26 HB3 -0.35 -0.01 -0.01 -0.04 1.41 0.99 2qufB1 TYR 27 H 0.08 0.50 0.15 -0.55 8.29 8.48 2qufB1 TYR 27 HA 0.11 -0.01 0.69 -0.75 4.56 4.60 2qufB1 TYR 27 HB2 0.11 0.09 0.11 -0.04 3.06 3.34 2qufB1 TYR 27 HB3 0.21 0.12 0.08 -0.04 2.98 3.35 2qufB1 TYR 27 HD2 0.08 0.12 0.10 -0.04 7.15 7.41 2qufB1 TYR 27 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.74 2qufB1 PHE 28 H 0.36 0.09 0.22 -0.55 8.34 8.45 2qufB1 PHE 28 HA 0.08 0.18 0.65 -0.75 4.62 4.78 2qufB1 PHE 28 HB2 0.06 -0.01 0.12 -0.04 3.15 3.27 2qufB1 PHE 28 HB3 0.06 0.01 0.05 -0.04 3.06 3.13 2qufB1 PHE 28 HD2 0.03 0.00 -0.06 -0.04 7.28 7.21 2qufB1 PHE 28 HE2 0.02 -0.02 0.01 -0.04 7.38 7.35 2qufB1 PHE 28 HZ 0.02 -0.03 0.02 -0.04 7.32 7.30 2qufB1 SER 29 H 0.22 0.09 0.04 -0.55 8.46 8.27 2qufB1 SER 29 HA 0.00 0.21 0.79 -0.75 4.49 4.74 2qufB1 SER 29 HB2 -0.03 -0.15 0.15 -0.04 3.95 3.87 2qufB1 SER 29 HB3 0.11 0.04 -0.07 -0.04 3.93 3.97 2qufB1 LEU 30 H -0.13 0.08 0.12 -0.55 8.37 7.91 2qufB1 LEU 30 HA -0.20 0.23 0.70 -0.75 4.35 4.32 2qufB1 LEU 30 HB2 -0.11 -0.05 0.04 -0.04 1.64 1.48 2qufB1 LEU 30 HB3 -0.10 -0.01 0.10 -0.04 1.64 1.58 2qufB1 LEU 30 HG -0.05 -0.00 -0.14 -0.04 1.64 1.41 2qufB1 LEU 30 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2qufB1 LEU 30 HD23 0.02 0.03 -0.09 -0.04 0.89 0.80 2qufB1 LEU 31 H -0.33 0.06 -0.04 -0.55 8.37 7.51 2qufB1 LEU 31 HA -0.37 0.21 0.90 -0.75 4.35 4.33 2qufB1 LEU 31 HB2 -0.13 -0.09 -0.01 -0.04 1.64 1.37 2qufB1 LEU 31 HB3 -0.10 0.24 -0.05 -0.04 1.64 1.68 2qufB1 LEU 31 HG -0.13 -0.01 -0.29 -0.04 1.64 1.17 2qufB1 LEU 31 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 2qufB1 LEU 31 HD23 -0.07 0.01 0.03 -0.04 0.89 0.82 2qufB1 SER 32 H -0.02 0.08 0.11 -0.55 8.46 8.09 2qufB1 SER 32 HA 0.04 0.24 0.68 -0.75 4.49 4.68 2qufB1 SER 32 HB2 0.01 -0.11 0.06 -0.04 3.95 3.87 2qufB1 SER 32 HB3 0.01 -0.09 -0.08 -0.04 3.93 3.73 2qufB1 SER 33 H 0.01 0.65 0.24 -0.55 8.46 8.81 2qufB1 SER 33 HA -0.01 0.09 0.24 -0.75 4.49 4.05 2qufB1 SER 33 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 2qufB1 SER 33 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.89 2qufB1 LYS 34 H -0.00 0.02 -0.28 -0.55 8.42 7.60 2qufB1 LYS 34 HA -0.01 0.10 0.43 -0.75 4.32 4.10 2qufB1 LYS 34 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.81 2qufB1 LYS 34 HB3 -0.00 0.03 -0.06 -0.04 1.79 1.71 2qufB1 LYS 34 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 2qufB1 LYS 34 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.37 2qufB1 LYS 34 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2qufB1 LYS 34 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2qufB1 LYS 34 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.95 2qufB1 LYS 34 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2qufB1 VAL 35 H -0.01 0.07 -0.27 -0.55 8.24 7.48 2qufB1 VAL 35 HA -0.01 0.06 0.42 -0.75 4.13 3.84 2qufB1 VAL 35 HB -0.03 0.06 0.15 -0.04 2.12 2.26 2qufB1 VAL 35 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.83 2qufB1 VAL 35 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 2qufB1 SER 36 H -0.01 0.69 0.12 -0.55 8.46 8.71 2qufB1 SER 36 HA -0.01 0.05 0.43 -0.75 4.49 4.20 2qufB1 SER 36 HB2 -0.01 0.10 0.09 -0.04 3.95 4.09 2qufB1 SER 36 HB3 -0.01 0.02 0.22 -0.04 3.93 4.12 2qufB1 VAL 37 H -0.01 0.30 0.18 -0.55 8.24 8.16 2qufB1 VAL 37 HA 0.00 0.10 0.89 -0.75 4.13 4.37 2qufB1 VAL 37 HB -0.00 0.10 -0.01 -0.04 2.12 2.16 2qufB1 VAL 37 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.79 2qufB1 VAL 37 HG23 0.00 -0.02 -0.33 -0.04 0.95 0.56 2qufB1 SER 38 H -0.00 0.15 0.14 -0.55 8.46 8.20 2qufB1 SER 38 HA -0.01 0.11 0.38 -0.75 4.49 4.21 2qufB1 SER 38 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 2qufB1 SER 38 HB3 -0.01 0.13 0.17 -0.04 3.93 4.18 2qufB1 SER 39 H -0.01 0.21 0.21 -0.55 8.46 8.32 2qufB1 SER 39 HA -0.01 0.13 0.39 -0.75 4.49 4.24 2qufB1 SER 39 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 2qufB1 SER 39 HB3 -0.01 0.07 0.15 -0.04 3.93 4.10 2qufB1 THR 40 H -0.02 0.01 -0.36 -0.55 8.28 7.37 2qufB1 THR 40 HA -0.02 0.21 0.74 -0.75 4.39 4.56 2qufB1 THR 40 HB -0.02 0.07 0.05 -0.04 4.32 4.38 2qufB1 THR 40 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.16 2qufB1 ALA 41 H -0.02 0.13 -0.14 -0.55 8.40 7.82 2qufB1 ALA 41 HA -0.10 0.09 0.51 -0.75 4.34 4.09 2qufB1 ALA 41 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 2qufB1 VAL 42 H -0.00 0.50 -0.08 -0.55 8.24 8.10 2qufB1 VAL 42 HA 0.07 0.02 0.35 -0.75 4.13 3.82 2qufB1 VAL 42 HB -0.02 0.07 0.02 -0.04 2.12 2.15 2qufB1 VAL 42 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.80 2qufB1 VAL 42 HG23 -0.01 0.07 -0.06 -0.04 0.95 0.90 2qufB1 ALA 43 H -0.03 0.23 -0.50 -0.55 8.40 7.56 2qufB1 ALA 43 HA -0.04 0.04 0.33 -0.75 4.34 3.92 2qufB1 ALA 43 HB3 -0.02 0.07 0.10 -0.04 1.41 1.52 2qufB1 LYS 44 H -0.09 0.29 -0.42 -0.55 8.42 7.65 2qufB1 LYS 44 HA -0.07 0.07 0.50 -0.75 4.32 4.06 2qufB1 LYS 44 HB2 -0.11 0.08 0.14 -0.04 1.87 1.94 2qufB1 LYS 44 HB3 -0.27 0.06 0.14 -0.04 1.79 1.69 2qufB1 HIS 45 H -0.16 0.52 -0.00 -0.55 8.41 8.22 2qufB1 HIS 45 HA -0.07 0.02 0.43 -0.75 4.63 4.25 2qufB1 HIS 45 HB2 -0.09 0.15 0.11 -0.04 3.26 3.40 2qufB1 HIS 45 HB3 -0.09 -0.03 -0.02 -0.04 3.20 3.02 2qufB1 HIS 45 HD2 -0.06 0.01 -0.16 -0.04 6.97 6.72 2qufB1 HIS 45 HE1 -0.06 0.03 -0.01 -0.04 7.75 7.66 2qufB1 LEU 46 H -0.06 0.47 -0.27 -0.55 8.37 7.96 2qufB1 LEU 46 HA -0.21 0.02 0.40 -0.75 4.35 3.81 2qufB1 LEU 46 HB2 -0.21 0.15 0.07 -0.04 1.64 1.60 2qufB1 LEU 46 HB3 -0.72 -0.02 -0.03 -0.04 1.64 0.83 2qufB1 LEU 46 HG -0.17 0.04 -0.01 -0.04 1.64 1.46 2qufB1 LEU 46 HD13 -0.18 -0.01 -0.09 -0.04 0.93 0.61 2qufB1 LEU 46 HD23 -0.49 -0.01 -0.04 -0.04 0.89 0.30 2qufB1 LYS 47 H -0.07 0.34 -0.34 -0.55 8.42 7.80 2qufB1 LYS 47 HA -0.01 0.05 0.55 -0.75 4.32 4.16 2qufB1 LYS 47 HB2 -0.03 0.19 0.23 -0.04 1.87 2.22 2qufB1 LYS 47 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 2qufB1 LYS 47 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2qufB1 LYS 47 HG3 0.02 -0.04 0.05 -0.04 1.46 1.44 2qufB1 ILE 48 H -0.02 0.62 0.02 -0.55 8.25 8.32 2qufB1 ILE 48 HA 0.04 0.04 0.40 -0.75 4.18 3.90 2qufB1 ILE 48 HB 0.02 0.07 0.15 -0.04 1.89 2.09 2qufB1 ILE 48 HG12 0.05 -0.02 0.01 -0.04 1.49 1.49 2qufB1 ILE 48 HG13 -0.02 0.11 0.06 -0.04 1.21 1.32 2qufB1 ILE 48 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 2qufB1 ILE 48 HD13 -0.06 -0.04 -0.12 -0.04 0.88 0.62 2qufB1 MET 49 H -0.03 0.50 -0.26 -0.55 8.47 8.14 2qufB1 MET 49 HA -0.00 0.06 0.51 -0.75 4.52 4.34 2qufB1 MET 49 HB2 -0.07 0.12 0.09 -0.04 2.15 2.25 2qufB1 MET 49 HB3 -0.04 -0.10 -0.02 -0.04 2.03 1.83 2qufB1 MET 49 HG2 -0.06 -0.05 -0.01 -0.04 2.63 2.47 2qufB1 MET 49 HG3 -0.05 0.13 0.04 -0.04 2.56 2.64 2qufB1 MET 49 HE3 -0.09 -0.01 -0.19 -0.04 2.10 1.77 2qufB1 GLU 50 H -0.02 0.38 -0.27 -0.55 8.60 8.15 2qufB1 GLU 50 HA 0.04 -0.02 0.56 -0.75 4.29 4.11 2qufB1 GLU 50 HB2 0.04 0.12 0.15 -0.04 2.09 2.36 2qufB1 GLU 50 HB3 0.04 0.08 0.16 -0.04 1.99 2.23 2qufB1 GLU 50 HG2 0.07 0.02 -0.08 -0.04 2.34 2.31 2qufB1 GLU 50 HG3 0.09 0.06 -0.00 -0.04 2.34 2.44 2qufB1 ARG 51 H 0.03 0.68 -0.07 -0.55 8.46 8.55 2qufB1 ARG 51 HA 0.03 0.02 0.40 -0.75 4.34 4.03 2qufB1 ARG 51 HB2 0.03 0.14 0.13 -0.04 1.90 2.16 2qufB1 ARG 51 HB3 0.05 0.07 -0.00 -0.04 1.80 1.87 2qufB1 ARG 51 HG2 0.03 -0.05 0.01 -0.04 1.67 1.62 2qufB1 ARG 51 HG3 0.02 0.01 0.10 -0.04 1.67 1.77 2qufB1 ARG 51 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2qufB1 ARG 51 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2qufB1 GLU 52 H 0.04 0.10 -0.79 -0.55 8.60 7.40 2qufB1 GLU 52 HA 0.04 0.15 0.67 -0.75 4.29 4.40 2qufB1 GLU 52 HB2 0.09 0.10 0.03 -0.04 2.09 2.28 2qufB1 GLU 52 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 2qufB1 GLU 52 HG2 0.08 -0.04 -0.09 -0.04 2.34 2.25 2qufB1 GLU 52 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 2qufB1 GLY 53 H 0.03 0.17 0.03 -0.55 8.43 8.12 2qufB1 GLY 53 HA2 0.03 0.10 0.29 -0.51 4.01 3.92 2qufB1 GLY 53 HA3 0.03 0.16 0.75 -0.51 4.01 4.44 2qufB1 VAL 54 H 0.02 0.25 0.22 -0.55 8.24 8.18 2qufB1 VAL 54 HA 0.01 0.15 0.75 -0.75 4.13 4.29 2qufB1 VAL 54 HB -0.00 0.02 0.08 -0.04 2.12 2.17 2qufB1 VAL 54 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2qufB1 VAL 54 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.72 2qufB1 LEU 55 H 0.03 0.09 0.05 -0.55 8.37 7.99 2qufB1 LEU 55 HA 0.06 0.31 0.97 -0.75 4.35 4.94 2qufB1 LEU 55 HB2 0.03 -0.05 -0.09 -0.04 1.64 1.49 2qufB1 LEU 55 HB3 0.15 -0.04 -0.01 -0.04 1.64 1.70 2qufB1 LEU 55 HG -0.01 -0.09 -0.26 -0.04 1.64 1.24 2qufB1 LEU 55 HD13 -0.17 0.00 -0.08 -0.04 0.93 0.65 2qufB1 LEU 55 HD23 0.05 0.02 -0.31 -0.04 0.89 0.61 2qufB1 GLN 56 H 0.13 0.38 0.21 -0.55 8.47 8.64 2qufB1 GLN 56 HA 0.09 -0.02 0.47 -0.75 4.36 4.15 2qufB1 GLN 56 HB2 0.05 0.15 -0.18 -0.04 2.15 2.13 2qufB1 GLN 56 HB3 0.04 0.05 -0.06 -0.04 2.02 2.01 2qufB1 GLN 56 HG2 0.02 0.02 -0.06 -0.04 2.40 2.35 2qufB1 GLN 56 HG3 0.03 -0.10 -0.13 -0.04 2.39 2.14 2qufB1 GLN 56 HE21 0.02 -0.01 0.01 -0.04 6.97 6.96 2qufB1 GLN 56 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2qufB1 SER 57 H 0.03 0.13 0.06 -0.55 8.46 8.14 2qufB1 SER 57 HA -0.06 0.31 0.68 -0.75 4.49 4.67 2qufB1 SER 57 HB2 -0.19 0.18 0.22 -0.04 3.95 4.11 2qufB1 SER 57 HB3 -0.31 -0.07 0.09 -0.04 3.93 3.60 2qufB1 TYR 71 HA -0.05 -0.10 0.22 -0.75 4.56 3.88 2qufB1 TYR 71 HB2 -0.10 -0.02 0.44 -0.04 3.06 3.35 2qufB1 TYR 71 HB3 -0.05 0.05 -0.05 -0.04 2.98 2.89 2qufB1 TYR 71 HD2 -0.05 0.01 0.02 -0.04 7.15 7.09 2qufB1 TYR 71 HE2 -0.06 0.01 0.01 -0.04 6.85 6.78 2qufB1 TYR 72 H 0.20 0.06 0.02 -0.55 8.29 8.02 2qufB1 TYR 72 HA 0.04 0.10 0.37 -0.75 4.56 4.31 2qufB1 TYR 72 HB2 0.01 -0.01 0.01 -0.04 3.06 3.02 2qufB1 TYR 72 HB3 0.01 -0.04 -0.11 -0.04 2.98 2.81 2qufB1 TYR 72 HD2 -0.02 -0.04 -0.07 -0.04 7.15 6.99 2qufB1 TYR 72 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 2qufB1 LYS 73 H 0.14 0.32 0.10 -0.55 8.42 8.42 2qufB1 LYS 73 HA 0.08 0.16 0.85 -0.75 4.32 4.65 2qufB1 LYS 73 HB2 0.05 0.02 -0.09 -0.04 1.87 1.80 2qufB1 LYS 73 HB3 0.05 0.13 0.10 -0.04 1.79 2.02 2qufB1 ILE 74 H 0.05 0.18 0.15 -0.55 8.25 8.08 2qufB1 ILE 74 HA 0.04 0.13 0.68 -0.75 4.18 4.28 2qufB1 ILE 74 HB 0.03 0.01 0.19 -0.04 1.89 2.08 2qufB1 ILE 74 HG12 0.02 -0.00 -0.01 -0.04 1.49 1.46 2qufB1 ILE 74 HG13 0.02 -0.03 -0.05 -0.04 1.21 1.11 2qufB1 ILE 74 HG23 0.02 0.01 0.03 -0.04 0.93 0.95 2qufB1 ILE 74 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.71 2qufB1 SER 75 H 0.03 0.98 0.28 -0.55 8.46 9.20 2qufB1 SER 75 HA 0.03 0.16 0.77 -0.75 4.49 4.69 2qufB1 SER 75 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 2qufB1 SER 75 HB3 0.03 -0.03 -0.28 -0.04 3.93 3.61 2qufB1 ILE 76 H 0.02 0.15 -0.07 -0.55 8.25 7.81 2qufB1 ILE 76 HA 0.02 0.18 0.60 -0.75 4.18 4.22 2qufB1 ILE 76 HB 0.03 -0.10 0.05 -0.04 1.89 1.83 2qufB1 ILE 76 HG12 0.01 0.03 0.06 -0.04 1.49 1.55 2qufB1 ILE 76 HG13 0.01 -0.03 -0.04 -0.04 1.21 1.11 2qufB1 ILE 76 HG23 0.03 0.05 -0.03 -0.04 0.93 0.94 2qufB1 ILE 76 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2qufB1 ALA 77 H 0.02 0.19 0.01 -0.55 8.40 8.07 2qufB1 ALA 77 HA 0.01 0.19 0.68 -0.75 4.34 4.46 2qufB1 ALA 77 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2qufB1 LYS 78 H 0.02 0.22 0.02 -0.55 8.42 8.12 2qufB1 LYS 78 HA 0.01 0.29 1.15 -0.75 4.32 5.02 2qufB1 LYS 78 HB2 0.10 -0.07 -0.01 -0.04 1.87 1.84 2qufB1 LYS 78 HB3 0.19 0.00 -0.06 -0.04 1.79 1.88 2qufB1 LYS 78 HG2 0.03 0.18 -0.06 -0.04 1.46 1.57 2qufB1 LYS 78 HG3 0.05 -0.12 -0.23 -0.04 1.46 1.12 2qufB1 LYS 78 HD2 0.13 -0.01 -0.06 -0.04 1.69 1.71 2qufB1 LYS 78 HD3 0.26 -0.05 -0.10 -0.04 1.68 1.75 2qufB1 LYS 78 HE2 0.03 -0.01 -0.19 -0.04 2.99 2.77 2qufB1 LYS 78 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.92 2qufB1 SER 79 H 0.00 0.58 0.31 -0.55 8.46 8.81 2qufB1 SER 79 HA 0.10 0.15 0.78 -0.75 4.49 4.76 2qufB1 SER 79 HB2 -0.12 -0.03 0.06 -0.04 3.95 3.82 2qufB1 SER 79 HB3 0.10 0.07 0.01 -0.04 3.93 4.07 2qufB1 TYR 80 H 0.26 0.18 0.14 -0.55 8.29 8.33 2qufB1 TYR 80 HA 0.04 0.36 1.03 -0.75 4.56 5.23 2qufB1 TYR 80 HB2 -0.04 -0.01 -0.02 -0.04 3.06 2.95 2qufB1 TYR 80 HB3 0.01 -0.03 -0.05 -0.04 2.98 2.87 2qufB1 TYR 80 HD2 -0.10 -0.05 -0.34 -0.04 7.15 6.63 2qufB1 TYR 80 HE2 -0.06 0.03 -0.09 -0.04 6.85 6.68 2qufB1 VAL 81 H 0.07 0.28 0.22 -0.55 8.24 8.26 2qufB1 VAL 81 HA -0.16 0.12 0.67 -0.75 4.13 4.00 2qufB1 VAL 81 HB -0.14 0.04 0.02 -0.04 2.12 2.00 2qufB1 VAL 81 HG13 -0.38 -0.02 -0.18 -0.04 0.97 0.35 2qufB1 VAL 81 HG23 -0.20 0.04 -0.08 -0.04 0.95 0.67 2qufB1 PHE 82 H -0.43 0.28 0.18 -0.55 8.34 7.81 2qufB1 PHE 82 HA -0.64 0.21 0.60 -0.75 4.62 4.03 2qufB1 PHE 82 HB2 -0.03 0.09 0.17 -0.04 3.15 3.34 2qufB1 PHE 82 HB3 0.18 -0.04 0.01 -0.04 3.06 3.17 2qufB1 PHE 82 HD2 0.20 -0.02 -0.33 -0.04 7.28 7.09 2qufB1 PHE 82 HE2 0.14 0.01 -0.11 -0.04 7.38 7.37 2qufB1 PHE 82 HZ 0.09 0.02 -0.08 -0.04 7.32 7.32 2qufB1 THR 83 H -0.07 0.56 0.32 -0.55 8.28 8.54 2qufB1 THR 83 HA 0.10 0.16 0.92 -0.75 4.39 4.82 2qufB1 THR 83 HB 0.36 -0.07 -0.00 -0.04 4.32 4.57 2qufB1 THR 83 HG23 0.22 0.00 -0.16 -0.04 1.22 1.24 2qufB1 LEU 84 H 0.20 0.22 0.07 -0.55 8.37 8.31 2qufB1 LEU 84 HA 0.32 0.33 0.96 -0.75 4.35 5.20 2qufB1 LEU 84 HB2 0.29 -0.02 -0.08 -0.04 1.64 1.79 2qufB1 LEU 84 HB3 0.16 -0.03 0.17 -0.04 1.64 1.91 2qufB1 LEU 84 HG 0.05 -0.01 -0.11 -0.04 1.64 1.52 2qufB1 LEU 84 HD13 -0.08 0.04 0.06 -0.04 0.93 0.91 2qufB1 LEU 84 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2qufB1 THR 85 H 0.19 0.66 0.25 -0.55 8.28 8.84 2qufB1 THR 85 HA 0.08 0.23 0.78 -0.75 4.39 4.73 2qufB1 THR 85 HB 0.08 0.06 0.17 -0.04 4.32 4.59 2qufB1 THR 85 HG23 0.12 0.02 -0.15 -0.04 1.22 1.17 2qufB1 PRO 86 HA 0.04 0.12 0.38 -0.51 4.44 4.48 2qufB1 PRO 86 HB2 0.04 0.03 -0.00 -0.04 2.28 2.30 2qufB1 PRO 86 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 2qufB1 PRO 86 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 2qufB1 PRO 86 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2qufB1 PRO 86 HD2 0.05 0.08 0.19 -0.04 3.68 3.97 2qufB1 PRO 86 HD3 0.05 0.16 0.23 -0.04 3.65 4.05 2qufB1 GLU 87 H 0.08 -0.01 -0.44 -0.55 8.60 7.69 2qufB1 GLU 87 HA 0.05 0.23 0.84 -0.75 4.29 4.66 2qufB1 GLU 87 HB2 0.08 0.00 -0.07 -0.04 2.09 2.06 2qufB1 GLU 87 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 2qufB1 GLU 87 HG2 0.06 -0.07 -0.03 -0.04 2.34 2.26 2qufB1 GLU 87 HG3 0.06 0.02 -0.03 -0.04 2.34 2.35 2qufB1 MET 88 H 0.14 0.39 -0.15 -0.55 8.47 8.30 2qufB1 MET 88 HA 0.17 0.16 0.86 -0.75 4.52 4.96 2qufB1 MET 88 HB2 0.19 -0.12 -0.09 -0.04 2.15 2.08 2qufB1 MET 88 HB3 0.30 0.01 -0.19 -0.04 2.03 2.12 2qufB1 MET 88 HG2 0.15 0.03 -0.06 -0.04 2.63 2.71 2qufB1 MET 88 HG3 0.14 0.11 -0.37 -0.04 2.56 2.40 2qufB1 MET 88 HE3 0.23 -0.01 -0.12 -0.04 2.10 2.16 2qufB1 PHE 89 H 0.28 0.24 0.11 -0.55 8.34 8.42 2qufB1 PHE 89 HA 0.21 0.41 0.49 -0.75 4.62 4.97 2qufB1 PHE 89 HB2 0.09 0.07 0.17 -0.04 3.15 3.44 2qufB1 PHE 89 HB3 0.10 -0.04 0.14 -0.04 3.06 3.21 2qufB1 PHE 89 HD2 0.09 0.12 0.07 -0.04 7.28 7.51 2qufB1 PHE 89 HE2 -0.06 -0.03 -0.09 -0.04 7.38 7.16 2qufB1 PHE 89 HZ -0.35 -0.03 -0.09 -0.04 7.32 6.80 2qufB1 TRP 90 H -0.03 0.39 0.28 -0.55 7.97 8.06 2qufB1 TRP 90 HA -0.48 0.13 0.66 -0.75 4.62 4.17 2qufB1 TRP 90 HB2 -0.16 0.05 0.11 -0.04 3.23 3.19 2qufB1 TRP 90 HB3 -0.08 0.02 -0.22 -0.04 3.23 2.91 2qufB1 TRP 90 HD1 0.04 -0.05 -0.11 -0.04 7.22 7.05 2qufB1 TRP 90 HE1 0.01 -0.00 -0.14 -0.04 10.20 10.03 2qufB1 TRP 90 HE3 -0.09 0.08 -0.17 -0.04 7.59 7.37 2qufB1 TRP 90 HZ2 -0.03 -0.00 -0.15 -0.04 7.44 7.22 2qufB1 TRP 90 HZ3 -0.03 0.02 -0.16 -0.04 7.13 6.92 2qufB1 TRP 90 HH2 -0.03 0.02 -0.13 -0.04 7.19 7.01 2qufB1 TYR 91 H -0.43 0.31 0.25 -0.55 8.29 7.86 2qufB1 TYR 91 HA -0.54 0.31 0.87 -0.75 4.56 4.45 2qufB1 TYR 91 HB2 0.34 0.00 0.06 -0.04 3.06 3.43 2qufB1 TYR 91 HB3 0.02 -0.00 -0.02 -0.04 2.98 2.93 2qufB1 TYR 91 HD2 -0.14 -0.01 -0.24 -0.04 7.15 6.72 2qufB1 TYR 91 HE2 0.14 0.03 -0.04 -0.04 6.85 6.94 2qufB1 LYS 92 H -0.12 0.50 0.30 -0.55 8.42 8.55 2qufB1 LYS 92 HA -0.00 0.12 0.89 -0.75 4.32 4.57 2qufB1 LYS 92 HB2 0.32 0.03 -0.15 -0.04 1.87 2.03 2qufB1 LYS 92 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.69 2qufB1 LYS 92 HG2 0.14 -0.03 -0.12 -0.04 1.46 1.41 2qufB1 LYS 92 HG3 -0.02 0.08 -0.44 -0.04 1.46 1.03 2qufB1 LYS 92 HD2 0.05 0.01 0.07 -0.04 1.69 1.78 2qufB1 LYS 92 HD3 0.18 -0.04 -0.01 -0.04 1.68 1.77 2qufB1 LYS 92 HE2 0.02 0.11 -0.04 -0.04 2.99 3.04 2qufB1 LYS 92 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.97 2qufB1 GLY 93 H -0.24 0.18 0.16 -0.55 8.43 7.97 2qufB1 GLY 93 HA2 -1.25 0.17 0.89 -0.51 4.01 3.32 2qufB1 GLY 93 HA3 -1.04 0.01 0.33 -0.51 4.01 2.80 2qufB1 LEU 94 H -0.22 0.89 0.45 -0.55 8.37 8.95 2qufB1 LEU 94 HA -0.06 0.12 0.93 -0.75 4.35 4.58 2qufB1 LEU 94 HB2 -0.04 -0.06 0.11 -0.04 1.64 1.62 2qufB1 LEU 94 HB3 -0.03 0.07 0.02 -0.04 1.64 1.66 2qufB1 LEU 94 HG -0.04 -0.04 -0.33 -0.04 1.64 1.19 2qufB1 LEU 94 HD13 0.14 -0.01 -0.09 -0.04 0.93 0.93 2qufB1 LEU 94 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2qufB1 ASP 95 H -0.02 0.14 0.21 -0.55 8.40 8.18 2qufB1 ASP 95 HA -0.01 0.14 0.88 -0.75 4.63 4.89 2qufB1 ASP 95 HB2 -0.00 -0.05 0.18 -0.04 2.71 2.81 2qufB1 ASP 95 HB3 0.00 0.11 0.06 -0.04 2.70 2.84 2qufB1 LEU 96 H -0.01 0.39 0.27 -0.55 8.37 8.47 2qufB1 LEU 96 HA -0.03 0.18 0.71 -0.75 4.35 4.46 2qufB1 LEU 96 HB2 -0.02 0.06 0.06 -0.04 1.64 1.69 2qufB1 LEU 96 HB3 -0.04 -0.12 0.13 -0.04 1.64 1.56 2qufB1 LEU 96 HG -0.05 0.04 -0.19 -0.04 1.64 1.41 2qufB1 LEU 96 HD13 -0.07 -0.01 -0.36 -0.04 0.93 0.44 2qufB1 LEU 96 HD23 -0.14 0.01 -0.16 -0.04 0.89 0.57 2qufB1 GLY 97 H -0.01 0.16 0.10 -0.55 8.43 8.13 2qufB1 GLY 97 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 2qufB1 GLY 97 HA3 0.00 0.16 0.85 -0.51 4.01 4.51 2qufB1 ASP 98 H 0.01 0.22 0.07 -0.55 8.40 8.15 2qufB1 ASP 98 HA 0.02 0.11 0.68 -0.75 4.63 4.68 2qufB1 ASP 98 HB2 0.01 0.01 0.18 -0.04 2.71 2.88 2qufB1 ASP 98 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 2qufB1 ALA 99 H 0.04 0.33 0.11 -0.55 8.40 8.33 2qufB1 ALA 99 HA 0.04 0.13 0.83 -0.75 4.34 4.59 2qufB1 ALA 99 HB3 0.04 0.02 -0.05 -0.04 1.41 1.39 2qufB1 GLU 100 H 0.04 0.15 0.06 -0.55 8.60 8.31 2qufB1 GLU 100 HA 0.03 0.04 0.41 -0.75 4.29 4.02 2qufB1 GLU 100 HB2 0.02 -0.01 0.00 -0.04 2.09 2.06 2qufB1 GLU 100 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 2qufB1 GLU 100 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 2qufB1 GLU 100 HG3 0.02 0.00 -0.06 -0.04 2.34 2.26 2qufB1 LEU 101 H 0.02 0.12 0.17 -0.55 8.37 8.13 2qufB1 LEU 101 HA 0.02 0.08 0.46 -0.75 4.35 4.16 2qufB1 LEU 101 HB2 -0.01 -0.05 0.23 -0.04 1.64 1.77 2qufB1 LEU 101 HB3 -0.04 0.04 0.07 -0.04 1.64 1.66 2qufB1 LEU 101 HG 0.04 -0.00 0.13 -0.04 1.64 1.77 2qufB1 LEU 101 HD13 -0.03 -0.00 0.04 -0.04 0.93 0.89 2qufB1 LEU 101 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 2qufB1 ARG 102 H 0.01 0.25 0.30 -0.55 8.46 8.47 2qufB1 ARG 102 HA -0.12 0.15 0.82 -0.75 4.34 4.44 2qufB1 ARG 102 HB2 -0.33 0.03 0.03 -0.04 1.90 1.59 2qufB1 ARG 102 HB3 -0.38 -0.02 0.13 -0.04 1.80 1.49 2qufB1 ARG 102 HG2 -0.12 -0.03 -0.02 -0.04 1.67 1.47 2qufB1 ARG 102 HG3 -0.07 -0.02 -0.38 -0.04 1.67 1.16 2qufB1 ARG 102 HD2 -0.12 -0.01 -0.02 -0.04 3.22 3.03 2qufB1 ARG 102 HD3 -0.04 -0.04 -0.05 -0.04 3.22 3.05 2qufB1 ASP 103 H -0.26 0.15 0.15 -0.55 8.40 7.90 2qufB1 ASP 103 HA -0.07 0.21 0.94 -0.75 4.63 4.95 2qufB1 ASP 103 HB2 -0.11 -0.03 0.07 -0.04 2.71 2.60 2qufB1 ASP 103 HB3 -0.06 0.01 -0.03 -0.04 2.70 2.59 2qufB1 PHE 104 H 0.13 0.24 0.13 -0.55 8.34 8.28 2qufB1 PHE 104 HA -0.00 0.17 0.94 -0.75 4.62 4.98 2qufB1 PHE 104 HB2 0.00 -0.00 0.03 -0.04 3.15 3.14 2qufB1 PHE 104 HB3 0.00 0.00 -0.13 -0.04 3.06 2.89 2qufB1 PHE 104 HD2 0.00 -0.00 -0.08 -0.04 7.28 7.16 2qufB1 PHE 104 HE2 0.00 0.03 -0.09 -0.04 7.38 7.28 2qufB1 PHE 104 HZ 0.01 0.04 -0.15 -0.04 7.32 7.17 2qufB1 GLU 105 H 0.10 0.23 0.13 -0.55 8.60 8.51 2qufB1 GLU 105 HA 0.06 0.17 0.91 -0.75 4.29 4.67 2qufB1 GLU 105 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 2qufB1 GLU 105 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.90 2qufB1 GLU 105 HG2 0.01 0.03 -0.14 -0.04 2.34 2.20 2qufB1 GLU 105 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 2qufB1 ILE 106 H 0.04 0.23 0.03 -0.55 8.25 8.01 2qufB1 ILE 106 HA 0.03 0.18 0.87 -0.75 4.18 4.50 2qufB1 ILE 106 HB 0.01 -0.00 0.15 -0.04 1.89 2.01 2qufB1 ILE 106 HG12 0.05 -0.00 -0.14 -0.04 1.49 1.36 2qufB1 ILE 106 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 2qufB1 ILE 106 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 2qufB1 ILE 106 HD13 0.03 0.04 -0.27 -0.04 0.88 0.63 2qufB1 SER 107 H 0.01 0.28 0.04 -0.55 8.46 8.25 2qufB1 SER 107 HA 0.00 0.06 0.70 -0.75 4.49 4.51 2qufB1 SER 107 HB2 0.00 0.07 0.16 -0.04 3.95 4.14 2qufB1 SER 107 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 2qufB1 LEU 108 H -0.00 0.18 0.19 -0.55 8.37 8.19 2qufB1 LEU 108 HA -0.02 0.24 0.75 -0.75 4.35 4.57 2qufB1 LEU 108 HB2 -0.01 0.03 -0.03 -0.04 1.64 1.59 2qufB1 LEU 108 HB3 -0.02 0.02 0.05 -0.04 1.64 1.65 2qufB1 LEU 108 HG -0.01 -0.05 -0.51 -0.04 1.64 1.03 2qufB1 LEU 108 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 2qufB1 LEU 108 HD23 -0.03 0.04 -0.15 -0.04 0.89 0.71 2qufB1 SER 109 H -0.00 0.02 0.03 -0.55 8.46 7.96 2qufB1 SER 109 HA -0.00 0.07 0.22 -0.75 4.49 4.02 2qufB1 SER 109 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2qufB1 SER 109 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 2qufB1 GLY 110 H -0.00 0.10 0.02 -0.55 8.43 8.00 2qufB1 GLY 110 HA2 -0.00 0.04 0.14 -0.51 4.01 3.68 2qufB1 GLY 110 HA3 -0.01 -0.12 -0.27 -0.51 4.01 3.11 2qufB1 LEU 111 H -0.01 0.46 -0.07 -0.55 8.37 8.21 2qufB1 LEU 111 HA -0.01 0.08 0.62 -0.75 4.35 4.29 2qufB1 LEU 111 HB2 -0.01 0.07 -0.06 -0.04 1.64 1.59 2qufB1 LEU 111 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.60 2qufB1 LEU 111 HG -0.02 0.02 -0.60 -0.04 1.64 1.00 2qufB1 LEU 111 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.83 2qufB1 LEU 111 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 2qufB1 ASP 112 H 0.00 0.11 0.09 -0.55 8.40 8.05 2qufB1 ASP 112 HA 0.00 0.15 0.67 -0.75 4.63 4.70 2qufB1 ASP 112 HB2 0.00 -0.03 0.05 -0.04 2.71 2.69 2qufB1 ASP 112 HB3 0.00 0.01 0.02 -0.04 2.70 2.70 2qufB1 THR 113 H 0.00 0.10 0.17 -0.55 8.28 8.01 2qufB1 THR 113 HA 0.01 0.19 0.66 -0.75 4.39 4.50 2qufB1 THR 113 HB 0.00 -0.01 0.02 -0.04 4.32 4.30 2qufB1 THR 113 HG23 0.01 0.01 0.07 -0.04 1.22 1.26 2qufB1 GLU 114 H 0.01 -0.02 -0.10 -0.55 8.60 7.94 2qufB1 GLU 114 HA 0.01 0.31 0.89 -0.75 4.29 4.74 2qufB1 GLU 114 HB2 0.00 -0.06 0.18 -0.04 2.09 2.18 2qufB1 GLU 114 HB3 0.01 0.06 0.06 -0.04 1.99 2.07 2qufB1 GLU 114 HG2 0.00 -0.12 -0.09 -0.04 2.34 2.10 2qufB1 GLU 114 HG3 0.00 0.01 -0.02 -0.04 2.34 2.30 2qufB1 PRO 115 HA 0.01 0.05 0.72 -0.51 4.44 4.71 2qufB1 PRO 115 HB2 0.01 0.02 -0.20 -0.04 2.28 2.07 2qufB1 PRO 115 HB3 0.01 0.01 -0.10 -0.04 2.02 1.90 2qufB1 PRO 115 HG2 0.02 0.04 -0.05 -0.04 2.03 2.00 2qufB1 PRO 115 HG3 0.02 0.13 -0.13 -0.04 2.03 2.00 2qufB1 PRO 115 HD2 0.01 0.13 0.05 -0.04 3.68 3.83 2qufB1 PRO 115 HD3 0.01 0.20 -0.65 -0.04 3.65 3.17 2qufB1 SER 116 H 0.01 -0.03 0.14 -0.55 8.46 8.03 2qufB1 SER 116 HA 0.00 0.27 0.80 -0.75 4.49 4.80 2qufB1 SER 116 HB2 0.00 0.02 0.00 -0.04 3.95 3.93 2qufB1 SER 116 HB3 0.00 0.08 -0.02 -0.04 3.93 3.95 2qufB1 THR 117 H 0.00 -0.01 0.16 -0.55 8.28 7.88 2qufB1 THR 117 HA -0.00 0.25 0.66 -0.75 4.39 4.54 2qufB1 THR 117 HB -0.00 0.13 0.13 -0.04 4.32 4.54 2qufB1 THR 117 HG23 0.00 0.03 0.11 -0.04 1.22 1.32 2qufB1 LEU 118 H -0.00 0.23 0.20 -0.55 8.37 8.25 2qufB1 LEU 118 HA -0.01 0.16 0.49 -0.75 4.35 4.23 2qufB1 LEU 118 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 2qufB1 LEU 118 HB3 -0.01 -0.03 0.13 -0.04 1.64 1.69 2qufB1 LEU 118 HG -0.02 -0.03 -0.10 -0.04 1.64 1.45 2qufB1 LEU 118 HD13 -0.03 0.02 0.04 -0.04 0.93 0.92 2qufB1 LEU 118 HD23 -0.02 0.02 0.00 -0.04 0.89 0.85 2qufB1 LYS 119 H -0.00 0.11 -0.06 -0.55 8.42 7.90 2qufB1 LYS 119 HA -0.01 0.14 0.53 -0.75 4.32 4.24 2qufB1 LYS 119 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 2qufB1 LYS 119 HB3 -0.00 0.07 -0.02 -0.04 1.79 1.79 2qufB1 LYS 119 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 2qufB1 LYS 119 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.43 2qufB1 GLU 120 H 0.00 0.04 -0.40 -0.55 8.60 7.70 2qufB1 GLU 120 HA 0.01 0.11 0.48 -0.75 4.29 4.14 2qufB1 GLU 120 HB2 0.00 -0.09 0.13 -0.04 2.09 2.10 2qufB1 GLU 120 HB3 0.01 0.14 0.08 -0.04 1.99 2.18 2qufB1 GLU 120 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 2qufB1 GLU 120 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 2qufB1 MET 121 H 0.01 0.37 -0.20 -0.55 8.47 8.11 2qufB1 MET 121 HA 0.04 0.09 0.50 -0.75 4.52 4.39 2qufB1 MET 121 HB2 0.00 0.09 0.13 -0.04 2.15 2.34 2qufB1 MET 121 HB3 0.02 0.01 -0.02 -0.04 2.03 2.00 2qufB1 MET 121 HG2 0.02 0.02 -0.07 -0.04 2.63 2.57 2qufB1 MET 121 HG3 0.01 0.05 -0.17 -0.04 2.56 2.42 2qufB1 MET 121 HE3 0.01 0.02 -0.20 -0.04 2.10 1.89 2qufB1 ILE 122 H 0.01 0.37 -0.15 -0.55 8.25 7.93 2qufB1 ILE 122 HA 0.04 0.06 0.57 -0.75 4.18 4.09 2qufB1 ILE 122 HB -0.00 0.07 0.11 -0.04 1.89 2.03 2qufB1 ILE 122 HG12 -0.07 -0.01 0.03 -0.04 1.49 1.41 2qufB1 ILE 122 HG13 -0.03 0.13 0.11 -0.04 1.21 1.39 2qufB1 ILE 122 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2qufB1 ILE 122 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 2qufB1 THR 123 H 0.02 0.35 -0.27 -0.55 8.28 7.84 2qufB1 THR 123 HA 0.02 0.04 0.46 -0.75 4.39 4.16 2qufB1 THR 123 HB 0.01 0.16 0.19 -0.04 4.32 4.64 2qufB1 THR 123 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2qufB1 ASP 124 H 0.04 0.32 -0.36 -0.55 8.40 7.85 2qufB1 ASP 124 HA 0.01 0.05 0.43 -0.75 4.63 4.36 2qufB1 ASP 124 HB2 0.06 0.16 0.13 -0.04 2.71 3.02 2qufB1 ASP 124 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 2qufB1 PHE 125 H 0.17 0.36 -0.14 -0.55 8.34 8.18 2qufB1 PHE 125 HA -0.04 0.06 0.44 -0.75 4.62 4.32 2qufB1 PHE 125 HB2 -0.03 0.14 0.18 -0.04 3.15 3.39 2qufB1 PHE 125 HB3 -0.05 0.03 0.10 -0.04 3.06 3.10 2qufB1 PHE 125 HD2 -0.06 0.01 -0.07 -0.04 7.28 7.12 2qufB1 PHE 125 HE2 -0.10 0.01 -0.03 -0.04 7.38 7.21 2qufB1 PHE 125 HZ -0.10 0.01 -0.04 -0.04 7.32 7.14 2qufB1 ILE 126 H 0.11 0.56 -0.07 -0.55 8.25 8.30 2qufB1 ILE 126 HA 0.03 0.03 0.51 -0.75 4.18 4.00 2qufB1 ILE 126 HB 0.02 0.10 0.07 -0.04 1.89 2.04 2qufB1 ILE 126 HG12 0.07 0.33 0.15 -0.04 1.49 2.00 2qufB1 ILE 126 HG13 0.02 -0.03 0.02 -0.04 1.21 1.18 2qufB1 ILE 126 HG23 0.00 -0.01 0.01 -0.04 0.93 0.89 2qufB1 ILE 126 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.86 2qufB1 LYS 127 H -0.00 0.35 -0.31 -0.55 8.42 7.90 2qufB1 LYS 127 HA -0.02 0.03 0.59 -0.75 4.32 4.16 2qufB1 LYS 127 HB2 -0.01 0.08 0.23 -0.04 1.87 2.12 2qufB1 LYS 127 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.75 2qufB1 ALA 128 H -0.11 0.47 -0.17 -0.55 8.40 8.04 2qufB1 ALA 128 HA -0.11 0.06 0.65 -0.75 4.34 4.19 2qufB1 ALA 128 HB3 -0.29 0.03 0.12 -0.04 1.41 1.24 2qufB1 ASN 129 H -0.19 0.75 0.05 -0.55 8.53 8.59 2qufB1 ASN 129 HA -0.20 -0.02 0.43 -0.75 4.76 4.22 2qufB1 ASN 129 HB2 -0.06 0.06 0.24 -0.04 2.88 3.07 2qufB1 ASN 129 HB3 -0.09 -0.03 0.01 -0.04 2.79 2.64 2qufB1 ASN 129 HD21 0.08 -0.02 -0.03 -0.04 7.03 7.02 2qufB1 ASN 129 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.68 2qufB1 LYS 130 H -0.06 0.44 -0.38 -0.55 8.42 7.86 2qufB1 LYS 130 HA -0.02 0.02 0.49 -0.75 4.32 4.06 2qufB1 LYS 130 HB2 -0.02 0.13 0.16 -0.04 1.87 2.09 2qufB1 LYS 130 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.74 2qufB1 GLU 131 H -0.05 0.36 -0.30 -0.55 8.60 8.06 2qufB1 GLU 131 HA -0.00 0.03 0.59 -0.75 4.29 4.15 2qufB1 GLU 131 HB2 -0.05 0.16 0.17 -0.04 2.09 2.33 2qufB1 GLU 131 HB3 -0.02 -0.12 -0.00 -0.04 1.99 1.81 2qufB1 GLU 131 HG2 -0.03 0.32 0.18 -0.04 2.34 2.77 2qufB1 GLU 131 HG3 -0.03 0.06 0.01 -0.04 2.34 2.33 2qufB1 LEU 132 H -0.07 0.55 -0.10 -0.55 8.37 8.20 2qufB1 LEU 132 HA -0.02 -0.01 0.41 -0.75 4.35 3.98 2qufB1 LEU 132 HB2 -0.10 0.07 0.06 -0.04 1.64 1.62 2qufB1 LEU 132 HB3 -0.10 0.14 0.10 -0.04 1.64 1.74 2qufB1 LEU 132 HG 0.10 -0.02 -0.14 -0.04 1.64 1.54 2qufB1 LEU 132 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 2qufB1 LEU 132 HD23 -0.25 -0.00 -0.08 -0.04 0.89 0.52 2qufB1 GLU 133 H -0.03 0.48 -0.22 -0.55 8.60 8.28 2qufB1 GLU 133 HA 0.01 0.01 0.37 -0.75 4.29 3.93 2qufB1 GLU 133 HB2 -0.00 0.16 0.16 -0.04 2.09 2.37 2qufB1 GLU 133 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 2qufB1 GLU 133 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 2qufB1 GLU 133 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.31 2qufB1 LYS 134 H 0.01 0.36 -0.25 -0.55 8.42 7.99 2qufB1 LYS 134 HA 0.05 0.01 0.42 -0.75 4.32 4.05 2qufB1 LYS 134 HB2 0.02 0.22 0.21 -0.04 1.87 2.28 2qufB1 LYS 134 HB3 0.12 -0.09 -0.01 -0.04 1.79 1.77 2qufB1 LYS 134 HG2 0.07 0.03 0.14 -0.04 1.46 1.66 2qufB1 LYS 134 HG3 0.05 0.02 0.15 -0.04 1.46 1.64 2qufB1 LYS 134 HD2 0.21 -0.05 0.07 -0.04 1.69 1.88 2qufB1 LYS 134 HD3 0.23 -0.03 0.06 -0.04 1.68 1.90 2qufB1 LYS 134 HE2 0.06 -0.05 0.07 -0.04 2.99 3.04 2qufB1 LYS 134 HE3 0.06 0.01 0.05 -0.04 2.99 3.07 2qufB1 VAL 135 H -0.04 0.60 -0.01 -0.55 8.24 8.24 2qufB1 VAL 135 HA -0.11 -0.05 0.35 -0.75 4.13 3.56 2qufB1 VAL 135 HB -0.02 0.13 0.19 -0.04 2.12 2.37 2qufB1 VAL 135 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 2qufB1 VAL 135 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 2qufB1 LEU 136 H -0.02 0.77 -0.21 -0.55 8.37 8.37 2qufB1 LEU 136 HA 0.08 -0.03 0.37 -0.75 4.35 4.02 2qufB1 LEU 136 HB2 0.03 0.17 0.11 -0.04 1.64 1.92 2qufB1 LEU 136 HB3 0.07 -0.06 -0.02 -0.04 1.64 1.60 2qufB1 LEU 136 HG 0.11 0.17 -0.12 -0.04 1.64 1.76 2qufB1 LEU 136 HD13 0.22 -0.02 -0.09 -0.04 0.93 1.00 2qufB1 LEU 136 HD23 0.13 -0.03 -0.09 -0.04 0.89 0.86 2qufB1 GLU 137 H -0.14 0.58 -0.16 -0.55 8.60 8.33 2qufB1 GLU 137 HA -0.06 0.02 0.56 -0.75 4.29 4.05 2qufB1 GLU 137 HB2 -0.16 0.15 0.22 -0.04 2.09 2.26 2qufB1 GLU 137 HB3 -0.04 -0.07 -0.03 -0.04 1.99 1.82 2qufB1 GLU 137 HG2 0.03 0.05 0.01 -0.04 2.34 2.38 2qufB1 GLU 137 HG3 0.12 -0.04 0.00 -0.04 2.34 2.38 2qufB1 ALA 138 H -0.63 0.58 -0.04 -0.55 8.40 7.75 2qufB1 ALA 138 HA -0.48 0.03 0.50 -0.75 4.34 3.63 2qufB1 ALA 138 HB3 -0.34 0.02 0.07 -0.04 1.41 1.11 2qufB1 PHE 139 H 0.02 0.69 -0.05 -0.55 8.34 8.45 2qufB1 PHE 139 HA -0.06 -0.02 0.32 -0.75 4.62 4.10 2qufB1 PHE 139 HB2 -0.07 0.04 0.10 -0.04 3.15 3.17 2qufB1 PHE 139 HB3 -0.07 0.12 0.13 -0.04 3.06 3.20 2qufB1 PHE 139 HD2 -0.04 -0.00 -0.03 -0.04 7.28 7.17 2qufB1 PHE 139 HE2 -0.03 0.04 -0.05 -0.04 7.38 7.30 2qufB1 PHE 139 HZ -0.03 0.01 0.02 -0.04 7.32 7.29 2qufB1 LYS 140 H -0.02 0.56 -0.16 -0.55 8.42 8.24 2qufB1 LYS 140 HA -0.25 -0.03 0.37 -0.75 4.32 3.65 2qufB1 LYS 140 HB2 -0.05 0.01 0.08 -0.04 1.87 1.88 2qufB1 LYS 140 HB3 -0.04 0.08 0.13 -0.04 1.79 1.92 2qufB1 THR 141 H -0.04 0.54 -0.25 -0.55 8.28 7.98 2qufB1 THR 141 HA 0.03 -0.03 0.46 -0.75 4.39 4.09 2qufB1 THR 141 HB 0.07 0.10 0.22 -0.04 4.32 4.66 2qufB1 THR 141 HG23 0.09 -0.03 -0.16 -0.04 1.22 1.08 2qufB1 ILE 142 H -0.02 0.81 0.03 -0.55 8.25 8.52 2qufB1 ILE 142 HA 0.04 -0.04 0.31 -0.75 4.18 3.74 2qufB1 ILE 142 HB -0.00 0.12 0.13 -0.04 1.89 2.09 2qufB1 ILE 142 HG12 0.02 0.13 0.10 -0.04 1.49 1.70 2qufB1 ILE 142 HG13 0.07 -0.08 -0.20 -0.04 1.21 0.95 2qufB1 ILE 142 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.87 2qufB1 ILE 142 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.83 2qufB1 GLU 143 H -0.19 0.61 -0.19 -0.55 8.60 8.28 2qufB1 GLU 143 HA -0.09 0.01 0.42 -0.75 4.29 3.88 2qufB1 GLU 143 HB2 -0.33 0.07 0.09 -0.04 2.09 1.89 2qufB1 GLU 143 HB3 -0.20 -0.04 -0.05 -0.04 1.99 1.65 2qufB1 GLU 143 HG2 -0.95 0.20 0.02 -0.04 2.34 1.57 2qufB1 GLU 143 HG3 -0.69 -0.05 -0.03 -0.04 2.34 1.54 2qufB1 SER 144 H -0.06 0.62 -0.02 -0.55 8.46 8.45 2qufB1 SER 144 HA -0.02 -0.08 0.55 -0.75 4.49 4.19 2qufB1 SER 144 HB2 0.02 0.22 0.28 -0.04 3.95 4.42 2qufB1 SER 144 HB3 0.02 0.11 0.11 -0.04 3.93 4.13 2qufB1 TYR 145 H 0.14 0.68 -0.05 -0.55 8.29 8.50 2qufB1 TYR 145 HA -0.00 -0.02 0.45 -0.75 4.56 4.22 2qufB1 TYR 145 HB2 0.00 0.01 0.10 -0.04 3.06 3.13 2qufB1 TYR 145 HB3 -0.01 0.13 0.17 -0.04 2.98 3.23 2qufB1 TYR 145 HD2 0.00 0.03 -0.03 -0.04 7.15 7.12 2qufB1 TYR 145 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.80 2qufB1 ARG 146 H 0.12 0.79 0.04 -0.55 8.46 8.85 2qufB1 ARG 146 HA -0.04 -0.04 0.32 -0.75 4.34 3.83 2qufB1 ARG 146 HB2 0.02 0.09 0.20 -0.04 1.90 2.16 2qufB1 ARG 146 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.71 2qufB1 ARG 146 HG2 0.06 -0.04 0.03 -0.04 1.67 1.68 2qufB1 ARG 146 HG3 0.18 -0.02 0.07 -0.04 1.67 1.86 2qufB1 ARG 146 HD2 0.07 -0.06 -0.02 -0.04 3.22 3.16 2qufB1 ARG 146 HD3 0.03 -0.00 -0.10 -0.04 3.22 3.11 2qufB1 SER 147 H -0.03 0.76 -0.08 -0.55 8.46 8.56 2qufB1 SER 147 HA -0.02 -0.01 0.39 -0.75 4.49 4.10 2qufB1 SER 147 HB2 -0.03 0.03 0.13 -0.04 3.95 4.05 2qufB1 SER 147 HB3 -0.03 0.06 0.19 -0.04 3.93 4.11 2qufB1 SER 148 H -0.07 0.58 -0.01 -0.55 8.46 8.42 2qufB1 SER 148 HA -0.05 -0.02 0.52 -0.75 4.49 4.19 2qufB1 SER 148 HB2 -0.16 0.18 0.26 -0.04 3.95 4.19 2qufB1 SER 148 HB3 -0.09 -0.09 0.06 -0.04 3.93 3.77 2qufB1 LEU 149 H -0.25 0.66 -0.00 -0.55 8.37 8.24 2qufB1 LEU 149 HA -0.14 -0.06 0.36 -0.75 4.35 3.76 2qufB1 LEU 149 HB2 -0.51 0.01 0.11 -0.04 1.64 1.20 2qufB1 LEU 149 HB3 -0.23 0.13 0.11 -0.04 1.64 1.62 2qufB1 LEU 149 HG -0.07 -0.01 -0.08 -0.04 1.64 1.44 2qufB1 LEU 149 HD13 -0.08 -0.03 0.06 -0.04 0.93 0.84 2qufB1 LEU 149 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 2qufB1 MET 150 H -0.06 0.57 -0.29 -0.55 8.47 8.14 2qufB1 MET 150 HA 0.01 -0.02 0.47 -0.75 4.52 4.22 2qufB1 MET 150 HB2 -0.00 0.08 0.11 -0.04 2.15 2.30 2qufB1 MET 150 HB3 0.02 0.17 0.19 -0.04 2.03 2.37 2qufB1 MET 150 HG2 0.13 0.00 -0.00 -0.04 2.63 2.71 2qufB1 MET 150 HG3 0.14 -0.03 -0.11 -0.04 2.56 2.52 2qufB1 MET 150 HE3 -0.14 0.01 -0.02 -0.04 2.10 1.91 2qufB1 ARG 151 H -0.02 0.54 -0.00 -0.55 8.46 8.43 2qufB1 ARG 151 HA 0.00 -0.01 0.52 -0.75 4.34 4.09 2qufB1 ARG 151 HB2 -0.01 0.00 0.17 -0.04 1.90 2.03 2qufB1 ARG 151 HB3 -0.02 0.24 0.28 -0.04 1.80 2.26 2qufB1 ARG 151 HG2 -0.01 -0.01 -0.24 -0.04 1.67 1.37 2qufB1 ARG 151 HG3 -0.01 -0.07 0.02 -0.04 1.67 1.57 2qufB1 ARG 151 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2qufB1 ARG 151 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 2qufB1 LYS 152 H -0.03 0.48 -0.08 -0.55 8.42 8.24 2qufB1 LYS 152 HA -0.01 -0.03 0.41 -0.75 4.32 3.94 2qufB1 LYS 152 HB2 -0.04 0.15 0.17 -0.04 1.87 2.11 2qufB1 LYS 152 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 2qufB1 LYS 152 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.37 2qufB1 LYS 152 HG3 -0.04 0.15 0.03 -0.04 1.46 1.56 2qufB1 LYS 152 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.56 2qufB1 LYS 152 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.58 2qufB1 LYS 152 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2qufB1 LYS 152 HE3 -0.05 0.02 -0.06 -0.04 2.99 2.85 2qufB1 ILE 153 H -0.00 0.70 -0.09 -0.55 8.25 8.31 2qufB1 ILE 153 HA 0.04 -0.03 0.36 -0.75 4.18 3.79 2qufB1 ILE 153 HB 0.03 0.17 0.19 -0.04 1.89 2.23 2qufB1 ILE 153 HG12 0.04 -0.06 0.02 -0.04 1.49 1.44 2qufB1 ILE 153 HG13 0.00 0.05 0.08 -0.04 1.21 1.31 2qufB1 ILE 153 HG23 0.06 -0.03 -0.13 -0.04 0.93 0.79 2qufB1 ILE 153 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 2qufB1 LYS 154 H 0.02 0.48 -0.33 -0.55 8.42 8.04 2qufB1 LYS 154 HA 0.02 -0.05 0.33 -0.75 4.32 3.87 2qufB1 LYS 154 HB2 -0.00 0.23 0.26 -0.04 1.87 2.32 2qufB1 LYS 154 HB3 -0.01 -0.09 -0.00 -0.04 1.79 1.64 2qufB1 LYS 154 HG2 -0.06 -0.14 0.00 -0.04 1.46 1.22 2qufB1 LYS 154 HG3 0.01 0.13 0.06 -0.04 1.46 1.62 2qufB1 LYS 154 HD2 0.01 0.05 -0.08 -0.04 1.69 1.63 2qufB1 LYS 154 HD3 -0.03 -0.06 0.05 -0.04 1.68 1.60 2qufB1 LYS 154 HE2 -0.20 -0.19 0.06 -0.04 2.99 2.62 2qufB1 LYS 154 HE3 -0.10 0.00 0.00 -0.04 2.99 2.86 2qufB1 GLU 155 H 0.01 0.50 0.07 -0.55 8.60 8.62 2qufB1 GLU 155 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 2qufB1 GLU 155 HB2 -0.00 0.12 0.19 -0.04 2.09 2.36 2qufB1 GLU 155 HB3 -0.00 -0.01 -0.03 -0.04 1.99 1.91 2qufB1 ALA 156 H 0.02 0.59 -0.18 -0.55 8.40 8.28 2qufB1 ALA 156 HA -0.01 -0.01 0.25 -0.75 4.34 3.82 2qufB1 ALA 156 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2qufB1 TYR 157 H 0.13 0.68 -0.11 -0.55 8.29 8.44 2qufB1 TYR 157 HA -0.06 0.01 0.44 -0.75 4.56 4.20 2qufB1 TYR 157 HB2 -0.02 0.19 0.13 -0.04 3.06 3.32 2qufB1 TYR 157 HB3 -0.03 0.00 0.07 -0.04 2.98 2.97 2qufB1 TYR 157 HD2 -0.03 0.03 -0.15 -0.04 7.15 6.95 2qufB1 TYR 157 HE2 -0.01 0.05 -0.07 -0.04 6.85 6.78 2qufB1 LEU 158 H 0.09 0.63 -0.06 -0.55 8.37 8.48 2qufB1 LEU 158 HA 0.03 -0.12 0.56 -0.75 4.35 4.07 2qufB1 LEU 158 HB2 0.02 0.14 0.06 -0.04 1.64 1.81 2qufB1 LEU 158 HB3 0.01 -0.03 0.12 -0.04 1.64 1.71 2qufB1 LEU 158 HG 0.05 0.13 -0.01 -0.04 1.64 1.77 2qufB1 LEU 158 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2qufB1 LEU 158 HD23 0.07 -0.02 -0.26 -0.04 0.89 0.63 2qufB1 LYS 159 H -0.03 0.30 -0.62 -0.55 8.42 7.51 2qufB1 LYS 159 HA -0.04 0.10 0.74 -0.75 4.32 4.37 2qufB1 LYS 159 HB2 -0.02 -0.00 -0.06 -0.04 1.87 1.75 2qufB1 LYS 159 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 2qufB1 LYS 159 HG2 -0.04 0.01 0.17 -0.04 1.46 1.56 2qufB1 LYS 159 HG3 -0.02 -0.05 0.07 -0.04 1.46 1.42 2qufB1 LYS 159 HD2 -0.02 -0.00 -0.08 -0.04 1.69 1.55 2qufB1 LYS 159 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2qufB1 LYS 159 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2qufB1 LYS 159 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.86 2qufB1 GLU 160 H -0.14 -0.03 -0.17 -0.55 8.60 7.71 2qufB1 GLU 160 HA -0.11 0.16 0.94 -0.75 4.29 4.51 2qufB1 GLU 160 HB2 -0.24 0.03 0.08 -0.04 2.09 1.92 2qufB1 GLU 160 HB3 -0.18 -0.05 0.03 -0.04 1.99 1.76 2qufB1 GLU 160 HG2 -0.07 0.05 -0.11 -0.04 2.34 2.17 2qufB1 GLU 160 HG3 -0.08 0.14 -0.23 -0.04 2.34 2.14 2qufB1 ILE 161 H -0.32 0.24 0.30 -0.55 8.25 7.92 2qufB1 ILE 161 HA -0.29 0.20 0.76 -0.75 4.18 4.09 2qufB1 ILE 161 HB -0.65 -0.05 0.15 -0.04 1.89 1.29 2qufB1 ILE 161 HG12 -0.88 0.04 0.11 -0.04 1.49 0.73 2qufB1 ILE 161 HG13 -0.82 -0.08 -0.03 -0.04 1.21 0.24 2qufB1 ILE 161 HG23 -1.16 0.01 -0.09 -0.04 0.93 -0.35 2qufB1 ILE 161 HD13 -1.06 0.01 -0.03 -0.04 0.88 -0.24 2qufB1 GLY 162 H -0.15 0.22 0.27 -0.55 8.43 8.23 2qufB1 GLY 162 HA2 -0.01 0.07 0.40 -0.51 4.01 3.96 2qufB1 GLY 162 HA3 -0.04 0.06 0.11 -0.51 4.01 3.64 2qufB1 ASP 163 H 0.03 0.14 -0.42 -0.55 8.40 7.59 2qufB1 ASP 163 HA 0.05 0.13 0.94 -0.75 4.63 5.00 2qufB1 ASP 163 HB2 0.06 0.09 0.10 -0.04 2.71 2.92 2qufB1 ASP 163 HB3 0.16 -0.08 0.15 -0.04 2.70 2.89 2qufB1 MET 164 H 0.05 0.25 0.17 -0.55 8.47 8.39 2qufB1 MET 164 HA -0.02 0.03 0.56 -0.75 4.52 4.34 2qufB1 MET 164 HB2 0.05 -0.03 0.11 -0.04 2.15 2.23 2qufB1 MET 164 HB3 0.00 0.09 0.28 -0.04 2.03 2.37 2qufB1 MET 164 HG2 0.00 0.28 0.13 -0.04 2.63 3.00 2qufB1 MET 164 HG3 0.03 -0.07 0.06 -0.04 2.56 2.54 2qufB1 MET 164 HE3 0.10 -0.00 -0.10 -0.04 2.10 2.05 2qufB1 THR 165 H -0.10 0.43 0.24 -0.55 8.28 8.30 2qufB1 THR 165 HA -0.13 0.06 0.43 -0.75 4.39 4.00 2qufB1 THR 165 HB -0.01 0.02 0.08 -0.04 4.32 4.37 2qufB1 THR 165 HG23 0.02 0.09 -0.32 -0.04 1.22 0.97 2qufB1 GLN 166 H 0.00 0.89 0.05 -0.55 8.47 8.87 2qufB1 GLN 166 HA -0.01 0.03 0.57 -0.75 4.36 4.19 2qufB1 GLN 166 HB2 0.12 0.21 0.07 -0.04 2.15 2.51 2qufB1 GLN 166 HB3 0.15 0.02 -0.11 -0.04 2.02 2.04 2qufB1 GLN 166 HG2 0.11 0.03 0.06 -0.04 2.40 2.55 2qufB1 GLN 166 HG3 0.08 -0.07 0.07 -0.04 2.39 2.42 2qufB1 GLN 166 HE21 0.18 0.02 -0.08 -0.04 6.97 7.04 2qufB1 GLN 166 HE22 0.11 -0.07 0.05 -0.04 7.69 7.74 2qufB1 LEU 167 H -0.20 0.34 -0.29 -0.55 8.37 7.68 2qufB1 LEU 167 HA -0.75 0.13 0.47 -0.75 4.35 3.45 2qufB1 LEU 167 HB2 -0.41 0.12 0.00 -0.04 1.64 1.31 2qufB1 LEU 167 HB3 -0.19 -0.12 0.05 -0.04 1.64 1.35 2qufB1 LEU 167 HG -0.20 -0.04 -0.33 -0.04 1.64 1.03 2qufB1 LEU 167 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 2qufB1 LEU 167 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 2qufB1 ALA 168 H -0.21 -0.04 -0.42 -0.55 8.40 7.18 2qufB1 ALA 168 HA -0.30 0.08 0.31 -0.75 4.34 3.67 2qufB1 ALA 168 HB3 -0.53 0.05 0.02 -0.04 1.41 0.91 2qufB1 ILE 169 H -0.09 0.66 -0.24 -0.55 8.25 8.02 2qufB1 ILE 169 HA 0.03 -0.00 0.41 -0.75 4.18 3.86 2qufB1 ILE 169 HB -0.02 0.14 0.10 -0.04 1.89 2.07 2qufB1 ILE 169 HG12 0.00 -0.10 -0.05 -0.04 1.49 1.31 2qufB1 ILE 169 HG13 -0.03 0.08 0.01 -0.04 1.21 1.23 2qufB1 ILE 169 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.70 2qufB1 ILE 169 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 2qufB1 LEU 170 H -0.11 0.50 -0.32 -0.55 8.37 7.90 2qufB1 LEU 170 HA -0.00 -0.02 0.28 -0.75 4.35 3.85 2qufB1 LEU 170 HB2 -0.14 0.05 0.06 -0.04 1.64 1.57 2qufB1 LEU 170 HB3 -0.22 0.11 0.11 -0.04 1.64 1.59 2qufB1 LEU 170 HG -0.02 -0.02 -0.22 -0.04 1.64 1.34 2qufB1 LEU 170 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 2qufB1 LEU 170 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 2qufB1 HIS 171 H 0.03 0.56 -0.30 -0.55 8.41 8.15 2qufB1 HIS 171 HA -0.03 0.03 0.36 -0.75 4.63 4.23 2qufB1 HIS 171 HB2 -0.09 0.03 0.03 -0.04 3.26 3.19 2qufB1 HIS 171 HB3 -0.04 0.08 0.13 -0.04 3.20 3.32 2qufB1 HIS 171 HD2 0.16 0.03 -0.13 -0.04 6.97 6.99 2qufB1 HIS 171 HE1 0.02 0.03 -0.05 -0.04 7.75 7.70 2qufB1 TYR 172 H 0.20 0.54 -0.17 -0.55 8.29 8.31 2qufB1 TYR 172 HA -0.04 0.05 0.32 -0.75 4.56 4.13 2qufB1 TYR 172 HB2 0.11 0.07 0.06 -0.04 3.06 3.26 2qufB1 TYR 172 HB3 0.03 0.04 0.03 -0.04 2.98 3.03 2qufB1 TYR 172 HD2 0.03 0.03 -0.19 -0.04 7.15 6.99 2qufB1 TYR 172 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.80 2qufB1 LEU 173 H 0.08 0.50 -0.27 -0.55 8.37 8.14 2qufB1 LEU 173 HA -0.01 0.02 0.19 -0.75 4.35 3.80 2qufB1 LEU 173 HB2 0.03 0.09 -0.05 -0.04 1.64 1.66 2qufB1 LEU 173 HB3 0.02 -0.04 -0.14 -0.04 1.64 1.44 2qufB1 LEU 173 HG 0.10 0.27 -0.10 -0.04 1.64 1.87 2qufB1 LEU 173 HD13 0.04 -0.05 -0.30 -0.04 0.93 0.59 2qufB1 LEU 173 HD23 0.14 -0.01 -0.31 -0.04 0.89 0.67 2qufB1 LEU 174 H -0.05 0.49 -0.23 -0.55 8.37 8.03 2qufB1 LEU 174 HA -0.04 -0.00 0.40 -0.75 4.35 3.96 2qufB1 LEU 174 HB2 -0.09 0.16 0.14 -0.04 1.64 1.80 2qufB1 LEU 174 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.48 2qufB1 LEU 174 HG -0.01 0.02 0.03 -0.04 1.64 1.64 2qufB1 LEU 174 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 2qufB1 LEU 174 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2qufB1 LEU 175 H -0.20 0.34 -0.27 -0.55 8.37 7.70 2qufB1 LEU 175 HA -0.12 0.08 0.60 -0.75 4.35 4.16 2qufB1 LEU 175 HB2 -0.30 0.09 0.09 -0.04 1.64 1.49 2qufB1 LEU 175 HB3 -0.19 -0.06 0.00 -0.04 1.64 1.35 2qufB1 LEU 175 HG -0.29 0.02 -0.01 -0.04 1.64 1.32 2qufB1 LEU 175 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.50 2qufB1 LEU 175 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.73 2qufB1 ASN 176 H -0.25 0.33 -0.20 -0.55 8.53 7.86 2qufB1 ASN 176 HA -0.16 0.18 0.96 -0.75 4.76 5.00 2qufB1 ASN 176 HB2 -0.72 0.11 0.07 -0.04 2.88 2.30 2qufB1 ASN 176 HB3 -0.26 -0.08 0.22 -0.04 2.79 2.62 2qufB1 ASN 176 HD21 -0.16 -0.03 -0.05 -0.04 7.03 6.76 2qufB1 ASN 176 HD22 -0.15 -0.05 0.03 -0.04 7.74 7.52 2qufB1 GLY 177 H -0.09 0.48 -0.06 -0.55 8.43 8.22 2qufB1 GLY 177 HA2 -0.03 0.01 0.43 -0.51 4.01 3.91 2qufB1 GLY 177 HA3 -0.03 -0.01 0.26 -0.51 4.01 3.73 2qufB1 ARG 178 H -0.01 0.81 0.28 -0.55 8.46 8.99 2qufB1 ARG 178 HA 0.04 0.22 0.82 -0.75 4.34 4.67 2qufB1 ARG 178 HB2 0.03 -0.03 0.08 -0.04 1.90 1.94 2qufB1 ARG 178 HB3 0.02 0.00 -0.18 -0.04 1.80 1.59 2qufB1 ARG 178 HG2 0.03 0.08 -0.01 -0.04 1.67 1.72 2qufB1 ARG 178 HG3 0.03 -0.11 -0.14 -0.04 1.67 1.41 2qufB1 ARG 178 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 2qufB1 ARG 178 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.15 2qufB1 ALA 179 H 0.07 0.59 0.30 -0.55 8.40 8.82 2qufB1 ALA 179 HA 0.11 0.04 0.46 -0.75 4.34 4.19 2qufB1 ALA 179 HB3 0.20 0.04 -0.04 -0.04 1.41 1.57 2qufB1 THR 180 H 0.04 0.12 0.19 -0.55 8.28 8.08 2qufB1 THR 180 HA 0.02 0.32 1.01 -0.75 4.39 4.98 2qufB1 THR 180 HB 0.01 0.02 0.22 -0.04 4.32 4.52 2qufB1 THR 180 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 2qufB1 VAL 181 H 0.01 0.73 0.34 -0.55 8.24 8.78 2qufB1 VAL 181 HA 0.00 0.09 0.42 -0.75 4.13 3.89 2qufB1 VAL 181 HB 0.01 -0.02 0.16 -0.04 2.12 2.23 2qufB1 VAL 181 HG13 0.00 0.00 -0.11 -0.04 0.97 0.83 2qufB1 VAL 181 HG23 0.01 0.04 -0.08 -0.04 0.95 0.88 2qufB1 GLU 182 H 0.00 0.15 -0.08 -0.55 8.60 8.13 2qufB1 GLU 182 HA -0.00 0.06 0.44 -0.75 4.29 4.03 2qufB1 GLU 182 HB2 0.00 0.04 0.11 -0.04 2.09 2.20 2qufB1 GLU 182 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 2qufB1 GLU 182 HG2 -0.00 0.02 -0.18 -0.04 2.34 2.14 2qufB1 GLU 182 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2qufB1 GLU 183 H -0.01 0.08 -0.27 -0.55 8.60 7.85 2qufB1 GLU 183 HA -0.03 0.04 0.45 -0.75 4.29 4.00 2qufB1 GLU 183 HB2 -0.02 0.12 0.15 -0.04 2.09 2.30 2qufB1 GLU 183 HB3 -0.05 0.07 0.05 -0.04 1.99 2.03 2qufB1 GLU 183 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 2qufB1 GLU 183 HG3 0.01 -0.11 0.11 -0.04 2.34 2.31 2qufB1 LEU 184 H -0.04 0.53 -0.12 -0.55 8.37 8.19 2qufB1 LEU 184 HA -0.13 0.08 0.40 -0.75 4.35 3.95 2qufB1 LEU 184 HB2 -0.02 0.06 0.11 -0.04 1.64 1.74 2qufB1 LEU 184 HB3 -0.02 -0.01 -0.06 -0.04 1.64 1.50 2qufB1 LEU 184 HG -0.02 0.08 -0.15 -0.04 1.64 1.51 2qufB1 LEU 184 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.78 2qufB1 LEU 184 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.66 2qufB1 SER 185 H -0.01 0.68 -0.05 -0.55 8.46 8.53 2qufB1 SER 185 HA 0.00 -0.01 0.34 -0.75 4.49 4.07 2qufB1 SER 185 HB2 -0.00 -0.12 -0.06 -0.04 3.95 3.72 2qufB1 SER 185 HB3 -0.00 0.05 0.16 -0.04 3.93 4.09 2qufB1 ASP 186 H -0.02 0.40 -0.39 -0.55 8.40 7.84 2qufB1 ASP 186 HA 0.00 0.00 0.49 -0.75 4.63 4.37 2qufB1 ASP 186 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 2qufB1 ASP 186 HB3 -0.02 0.22 0.22 -0.04 2.70 3.09 2qufB1 ARG 187 H -0.03 0.49 -0.02 -0.55 8.46 8.36 2qufB1 ARG 187 HA 0.09 -0.03 0.49 -0.75 4.34 4.13 2qufB1 ARG 187 HB2 -0.09 0.05 0.05 -0.04 1.90 1.86 2qufB1 ARG 187 HB3 -0.07 -0.06 0.08 -0.04 1.80 1.70 2qufB1 ARG 187 HG2 -0.17 0.14 0.11 -0.04 1.67 1.71 2qufB1 ARG 187 HG3 -0.00 0.06 -0.12 -0.04 1.67 1.57 2qufB1 ARG 187 HD2 -0.76 -0.03 -0.08 -0.04 3.22 2.31 2qufB1 ARG 187 HD3 -0.11 0.04 -0.10 -0.04 3.22 3.00 2qufB1 LEU 188 H 0.06 0.39 -0.26 -0.55 8.37 8.01 2qufB1 LEU 188 HA 0.25 0.15 0.78 -0.75 4.35 4.78 2qufB1 LEU 188 HB2 0.05 0.01 0.02 -0.04 1.64 1.67 2qufB1 LEU 188 HB3 0.07 -0.06 0.07 -0.04 1.64 1.68 2qufB1 LEU 188 HG 0.09 0.04 -0.08 -0.04 1.64 1.65 2qufB1 LEU 188 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.72 2qufB1 LEU 188 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.88 2qufB1 ASN 189 H 0.05 0.23 -0.33 -0.55 8.53 7.94 2qufB1 ASN 189 HA 0.02 0.02 0.34 -0.75 4.76 4.39 2qufB1 ASN 189 HB2 0.04 0.10 0.16 -0.04 2.88 3.14 2qufB1 ASN 189 HB3 0.02 -0.07 0.17 -0.04 2.79 2.87 2qufB1 ASN 189 HD21 -0.02 0.17 -0.22 -0.04 7.03 6.91 2qufB1 ASN 189 HD22 0.00 -0.08 -0.02 -0.04 7.74 7.60 2qufB1 LEU 190 H 0.02 0.20 -0.17 -0.55 8.37 7.88 2qufB1 LEU 190 HA -0.01 0.16 0.88 -0.75 4.35 4.63 2qufB1 LEU 190 HB2 0.01 -0.04 -0.06 -0.04 1.64 1.51 2qufB1 LEU 190 HB3 -0.01 -0.07 -0.00 -0.04 1.64 1.51 2qufB1 LEU 190 HG 0.00 0.23 -0.26 -0.04 1.64 1.57 2qufB1 LEU 190 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.77 2qufB1 LEU 190 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.79 2qufB1 LYS 191 H -0.01 0.14 0.13 -0.55 8.42 8.13 2qufB1 LYS 191 HA -0.00 0.14 0.55 -0.75 4.32 4.25 2qufB1 LYS 191 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 2qufB1 LYS 191 HB3 -0.01 -0.10 0.10 -0.04 1.79 1.74 2qufB1 GLU 192 H -0.00 0.20 0.17 -0.55 8.60 8.42 2qufB1 GLU 192 HA -0.00 0.13 0.33 -0.75 4.29 4.00 2qufB1 GLU 192 HB2 -0.00 0.00 0.12 -0.04 2.09 2.18 2qufB1 GLU 192 HB3 0.00 0.03 -0.02 -0.04 1.99 1.96 2qufB1 GLU 192 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.28 2qufB1 GLU 192 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 2qufB1 ARG 193 H -0.00 0.10 -0.12 -0.55 8.46 7.88 2qufB1 ARG 193 HA 0.00 0.11 0.44 -0.75 4.34 4.14 2qufB1 ARG 193 HB2 -0.00 0.01 0.09 -0.04 1.90 1.96 2qufB1 ARG 193 HB3 -0.00 0.00 0.00 -0.04 1.80 1.76 2qufB1 GLU 194 H -0.00 0.07 -0.33 -0.55 8.60 7.78 2qufB1 GLU 194 HA -0.00 0.09 0.44 -0.75 4.29 4.06 2qufB1 GLU 194 HB2 -0.01 -0.07 0.09 -0.04 2.09 2.06 2qufB1 GLU 194 HB3 -0.01 0.16 0.05 -0.04 1.99 2.15 2qufB1 GLU 194 HG2 -0.02 0.03 -0.00 -0.04 2.34 2.31 2qufB1 GLU 194 HG3 -0.01 0.02 -0.15 -0.04 2.34 2.17 2qufB1 VAL 195 H 0.00 0.43 -0.19 -0.55 8.24 7.93 2qufB1 VAL 195 HA 0.01 0.06 0.36 -0.75 4.13 3.80 2qufB1 VAL 195 HB 0.00 0.08 0.08 -0.04 2.12 2.25 2qufB1 VAL 195 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 2qufB1 VAL 195 HG23 0.00 0.05 -0.14 -0.04 0.95 0.83 2qufB1 ARG 196 H 0.00 0.52 -0.19 -0.55 8.46 8.25 2qufB1 ARG 196 HA 0.01 -0.00 0.34 -0.75 4.34 3.94 2qufB1 ARG 196 HB2 0.00 0.10 0.12 -0.04 1.90 2.09 2qufB1 ARG 196 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 2qufB1 ARG 196 HG2 0.01 -0.10 -0.00 -0.04 1.67 1.54 2qufB1 ARG 196 HG3 0.00 0.40 0.04 -0.04 1.67 2.08 2qufB1 ARG 196 HD2 0.00 -0.06 -0.09 -0.04 3.22 3.04 2qufB1 ARG 196 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2qufB1 GLU 197 H 0.01 0.51 -0.22 -0.55 8.60 8.35 2qufB1 GLU 197 HA 0.01 0.01 0.49 -0.75 4.29 4.05 2qufB1 LYS 198 H 0.02 0.62 -0.05 -0.55 8.42 8.45 2qufB1 LYS 198 HA 0.04 0.01 0.37 -0.75 4.32 3.99 2qufB1 LYS 198 HB2 0.02 0.08 0.10 -0.04 1.87 2.02 2qufB1 LYS 198 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.73 2qufB1 LYS 198 HG2 0.01 0.13 0.04 -0.04 1.46 1.61 2qufB1 LYS 198 HG3 0.01 -0.04 -0.07 -0.04 1.46 1.32 2qufB1 LYS 198 HD2 0.04 -0.00 0.01 -0.04 1.69 1.70 2qufB1 LYS 198 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 2qufB1 LYS 198 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2qufB1 LYS 198 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 2qufB1 ILE 199 H 0.02 0.45 -0.33 -0.55 8.25 7.84 2qufB1 ILE 199 HA 0.04 0.05 0.49 -0.75 4.18 4.01 2qufB1 ILE 199 HB 0.02 0.11 0.08 -0.04 1.89 2.06 2qufB1 ILE 199 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 2qufB1 ILE 199 HG13 0.02 0.05 -0.04 -0.04 1.21 1.21 2qufB1 ILE 199 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.73 2qufB1 ILE 199 HD13 0.02 -0.04 -0.17 -0.04 0.88 0.64 2qufB1 SER 200 H 0.02 0.42 -0.13 -0.55 8.46 8.23 2qufB1 SER 200 HA 0.00 0.02 0.53 -0.75 4.49 4.29 2qufB1 SER 200 HB2 0.01 0.17 0.26 -0.04 3.95 4.35 2qufB1 SER 200 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 2qufB1 GLU 201 H 0.03 0.50 0.02 -0.55 8.60 8.61 2qufB1 GLU 201 HA -0.00 0.02 0.40 -0.75 4.29 3.96 2qufB1 GLU 201 HB2 0.08 0.05 0.12 -0.04 2.09 2.30 2qufB1 GLU 201 HB3 0.14 0.02 -0.00 -0.04 1.99 2.10 2qufB1 GLU 201 HG2 0.05 -0.00 0.04 -0.04 2.34 2.39 2qufB1 GLU 201 HG3 0.03 -0.03 0.05 -0.04 2.34 2.34 2qufB1 MET 202 H 0.08 0.32 -0.43 -0.55 8.47 7.90 2qufB1 MET 202 HA 0.30 0.01 0.40 -0.75 4.52 4.48 2qufB1 MET 202 HB2 0.11 0.26 0.22 -0.04 2.15 2.71 2qufB1 MET 202 HB3 0.08 0.10 0.16 -0.04 2.03 2.34 2qufB1 MET 202 HG2 0.15 0.01 -0.05 -0.04 2.63 2.70 2qufB1 MET 202 HG3 0.23 -0.04 0.03 -0.04 2.56 2.74 2qufB1 MET 202 HE3 0.01 -0.00 -0.10 -0.04 2.10 1.97 2qufB1 ALA 203 H 0.02 0.40 -0.22 -0.55 8.40 8.06 2qufB1 ALA 203 HA 0.03 0.08 0.43 -0.75 4.34 4.12 2qufB1 ALA 203 HB3 -0.01 0.02 0.17 -0.04 1.41 1.55 2qufB1 ARG 204 H -0.18 0.28 -0.27 -0.55 8.46 7.74 2qufB1 ARG 204 HA -0.14 0.07 0.46 -0.75 4.34 3.98 2qufB1 ARG 204 HB2 -0.38 -0.02 0.16 -0.04 1.90 1.63 2qufB1 ARG 204 HB3 -0.19 -0.07 0.08 -0.04 1.80 1.58 2qufB1 ARG 204 HG2 -0.24 0.05 0.07 -0.04 1.67 1.50 2qufB1 ARG 204 HG3 -0.77 0.15 -0.00 -0.04 1.67 1.01 2qufB1 ARG 204 HD2 -0.18 -0.06 0.03 -0.04 3.22 2.97 2qufB1 ARG 204 HD3 -0.17 -0.04 0.02 -0.04 3.22 2.99 2qufB1 PHE 205 H -0.01 0.42 -0.41 -0.55 8.34 7.79 2qufB1 PHE 205 HA -0.01 0.15 0.92 -0.75 4.62 4.93 2qufB1 PHE 205 HB2 0.03 0.08 0.10 -0.04 3.15 3.32 2qufB1 PHE 205 HB3 -0.05 -0.07 0.03 -0.04 3.06 2.94 2qufB1 PHE 205 HD2 -0.01 0.01 0.03 -0.04 7.28 7.27 2qufB1 PHE 205 HE2 -0.02 -0.04 -0.00 -0.04 7.38 7.27 2qufB1 PHE 205 HZ -0.02 -0.05 0.01 -0.04 7.32 7.21 2qufB1 VAL 206 H 0.14 0.44 0.15 -0.55 8.24 8.42 2qufB1 VAL 206 HA 0.10 0.16 0.64 -0.75 4.13 4.27 2qufB1 VAL 206 HB 0.18 0.08 -0.13 -0.04 2.12 2.21 2qufB1 VAL 206 HG13 0.19 -0.03 -0.06 -0.04 0.97 1.03 2qufB1 VAL 206 HG23 0.09 -0.02 -0.13 -0.04 0.95 0.85 2qufB1 PRO 207 HA 0.03 0.20 0.51 -0.51 4.44 4.66 2qufB1 PRO 207 HB2 0.02 -0.14 0.23 -0.04 2.28 2.35 2qufB1 PRO 207 HB3 0.02 0.05 0.10 -0.04 2.02 2.16 2qufB1 PRO 207 HG2 0.03 -0.03 0.08 -0.04 2.03 2.07 2qufB1 PRO 207 HG3 0.03 0.09 -0.04 -0.04 2.03 2.07 2qufB1 PRO 207 HD2 0.06 0.10 0.14 -0.04 3.68 3.93 2qufB1 PRO 207 HD3 0.05 0.20 0.08 -0.04 3.65 3.93 2qufB1 VAL 208 H 0.04 0.59 0.43 -0.55 8.24 8.75 2qufB1 VAL 208 HA 0.03 0.11 0.82 -0.75 4.13 4.34 2qufB1 VAL 208 HB 0.04 0.06 0.09 -0.04 2.12 2.27 2qufB1 VAL 208 HG13 0.03 -0.03 -0.11 -0.04 0.97 0.82 2qufB1 VAL 208 HG23 0.05 0.01 -0.12 -0.04 0.95 0.85 2qufB1 LYS 209 H 0.02 0.62 0.30 -0.55 8.42 8.82 2qufB1 LYS 209 HA 0.01 0.09 0.80 -0.75 4.32 4.47 2qufB1 LYS 209 HB2 0.01 0.05 -0.34 -0.04 1.87 1.56 2qufB1 LYS 209 HB3 0.02 0.02 -0.15 -0.04 1.79 1.63 2qufB1 LYS 209 HG2 0.01 0.00 -0.43 -0.04 1.46 1.00 2qufB1 LYS 209 HG3 0.01 0.02 -0.05 -0.04 1.46 1.39 2qufB1 LYS 209 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.51 2qufB1 LYS 209 HD3 0.01 -0.02 -0.18 -0.04 1.68 1.45 2qufB1 LYS 209 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 2qufB1 LYS 209 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.87 2qufB1 ILE 210 H 0.01 0.18 0.12 -0.55 8.25 8.02 2qufB1 ILE 210 HA 0.02 0.28 0.95 -0.75 4.18 4.67 2qufB1 ILE 210 HB 0.01 -0.12 -0.08 -0.04 1.89 1.67 2qufB1 ILE 210 HG12 0.01 -0.04 0.08 -0.04 1.49 1.50 2qufB1 ILE 210 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.15 2qufB1 ILE 210 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 2qufB1 ILE 210 HD13 0.01 0.02 0.06 -0.04 0.88 0.93 2qufB1 ILE 211 H 0.01 0.86 0.33 -0.55 8.25 8.90 2qufB1 ILE 211 HA 0.01 0.16 0.99 -0.75 4.18 4.59 2qufB1 ILE 211 HB 0.01 -0.01 0.02 -0.04 1.89 1.87 2qufB1 ILE 211 HG12 0.01 0.18 0.06 -0.04 1.49 1.70 2qufB1 ILE 211 HG13 0.01 -0.12 0.10 -0.04 1.21 1.16 2qufB1 ILE 211 HG23 0.01 0.02 -0.14 -0.04 0.93 0.77 2qufB1 ILE 211 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2qufB1 ASN 212 H 0.01 0.22 0.13 -0.55 8.53 8.35 2qufB1 ASN 212 HA 0.01 0.08 0.30 -0.75 4.76 4.40 2qufB1 ASN 212 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 2qufB1 ASN 212 HB3 0.01 0.04 0.19 -0.04 2.79 2.98 2qufB1 ASN 212 HD21 0.01 0.03 -0.00 -0.04 7.03 7.02 2qufB1 ASN 212 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2qufB1 ASP 213 H 0.01 0.12 -0.34 -0.55 8.40 7.64 2qufB1 ASP 213 HA 0.01 0.01 0.15 -0.75 4.63 4.04 2qufB1 ASP 213 HB2 0.00 -0.02 -0.19 -0.04 2.71 2.46 2qufB1 ASP 213 HB3 0.00 0.04 0.20 -0.04 2.70 2.90 2qufB1 ASN 214 H 0.01 0.01 -0.41 -0.55 8.53 7.59 2qufB1 ASN 214 HA 0.01 -0.02 0.23 -0.75 4.76 4.23 2qufB1 ASN 214 HB2 0.01 -0.15 0.24 -0.04 2.88 2.94 2qufB1 ASN 214 HB3 0.01 0.24 -0.00 -0.04 2.79 2.99 2qufB1 ASN 214 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 2qufB1 ASN 214 HD22 0.01 -0.09 0.04 -0.04 7.74 7.66 2qufB1 THR 215 H 0.01 0.33 0.16 -0.55 8.28 8.23 2qufB1 THR 215 HA 0.02 0.10 0.89 -0.75 4.39 4.64 2qufB1 THR 215 HB 0.01 0.10 0.22 -0.04 4.32 4.61 2qufB1 THR 215 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 2qufB1 VAL 216 H 0.03 0.72 0.39 -0.55 8.24 8.83 2qufB1 VAL 216 HA 0.02 0.13 0.81 -0.75 4.13 4.34 2qufB1 VAL 216 HB 0.04 0.04 0.09 -0.04 2.12 2.25 2qufB1 VAL 216 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 2qufB1 VAL 216 HG23 0.02 -0.03 -0.12 -0.04 0.95 0.79 2qufB1 VAL 217 H 0.03 0.62 0.42 -0.55 8.24 8.76 2qufB1 VAL 217 HA 0.03 0.22 0.86 -0.75 4.13 4.49 2qufB1 VAL 217 HB 0.02 -0.09 -0.25 -0.04 2.12 1.75 2qufB1 VAL 217 HG13 0.02 0.04 -0.14 -0.04 0.97 0.84 2qufB1 VAL 217 HG23 0.01 0.07 0.16 -0.04 0.95 1.15 2qufB1 LEU 218 H 0.02 0.28 0.22 -0.55 8.37 8.33 2qufB1 LEU 218 HA 0.03 0.21 0.98 -0.75 4.35 4.81 2qufB1 LEU 218 HB2 0.01 -0.02 0.02 -0.04 1.64 1.62 2qufB1 LEU 218 HB3 0.02 0.06 -0.05 -0.04 1.64 1.63 2qufB1 LEU 218 HG 0.02 -0.03 -0.11 -0.04 1.64 1.47 2qufB1 LEU 218 HD13 0.01 0.02 -0.13 -0.04 0.93 0.79 2qufB1 LEU 218 HD23 0.03 0.00 -0.16 -0.04 0.89 0.73 2qufB1 ASP 219 H 0.02 0.71 0.18 -0.55 8.40 8.77 2qufB1 ASP 219 HA 0.01 0.11 0.89 -0.75 4.63 4.88 2qufB1 ASP 219 HB2 0.01 0.09 0.01 -0.04 2.71 2.79 2qufB1 ASP 219 HB3 0.02 0.05 0.23 -0.04 2.70 2.96 2qufB1 GLU 220 H 0.01 0.31 0.01 -0.55 8.60 8.39 2qufB1 GLU 220 HA 0.02 0.13 0.38 -0.75 4.29 4.07 2qufB1 GLU 220 HB2 0.01 0.04 0.05 -0.04 2.09 2.14 2qufB1 GLU 220 HB3 0.01 0.07 0.06 -0.04 1.99 2.09 2qufB1 GLU 220 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 2qufB1 GLU 220 HG3 0.01 -0.12 0.11 -0.04 2.34 2.29 2qufB1 ASP 221 H 0.01 0.04 -0.22 -0.55 8.40 7.68 2qufB1 ASP 221 HA 0.01 0.10 0.49 -0.75 4.63 4.47 2qufB1 ASP 221 HB2 0.01 -0.06 0.08 -0.04 2.71 2.70 2qufB1 ASP 221 HB3 0.01 0.08 -0.05 -0.04 2.70 2.70 2qufB1 GLN 222 H 0.01 0.02 -0.10 -0.55 8.47 7.85 2qufB1 GLN 222 HA 0.01 0.08 0.40 -0.75 4.36 4.10 2qufB1 ILE 223 H 0.02 0.23 -0.34 -0.55 8.25 7.61 2qufB1 ILE 223 HA 0.03 0.07 0.54 -0.75 4.18 4.06 2qufB1 ILE 223 HB 0.02 -0.04 0.07 -0.04 1.89 1.90 2qufB1 ILE 223 HG12 0.04 0.00 0.01 -0.04 1.49 1.50 2qufB1 ILE 223 HG13 0.03 0.04 0.03 -0.04 1.21 1.27 2qufB1 ILE 223 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.82 2qufB1 ILE 223 HD13 0.03 -0.04 -0.15 -0.04 0.88 0.68 2qufB1 LEU 224 H 0.02 0.30 -0.28 -0.55 8.37 7.87 2qufB1 LEU 224 HA 0.02 0.13 0.58 -0.75 4.35 4.33 2qufB1 LEU 224 HB2 0.01 0.04 0.16 -0.04 1.64 1.81 2qufB1 LEU 224 HB3 0.01 -0.08 0.08 -0.04 1.64 1.61 2qufB1 LEU 224 HG 0.02 0.03 -0.01 -0.04 1.64 1.64 2qufB1 LEU 224 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 2qufB1 LEU 224 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84