============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 8 0.840 -3.662 -5.184 5.584 -99.200 -91.000 HIS 15 0.900 -10.192 -2.218 20.912 -99.200 -91.000 TRP 17 1.040 -2.912 -5.834 12.224 -99.200 -91.000 TRP6 17 1.020 -2.285 -3.601 12.656 -99.200 -91.000 TYR 18 0.840 -11.973 -4.991 11.437 -99.200 -91.000 HIS 20 0.900 -11.264 0.050 7.360 -99.200 -91.000 TYR 21 0.840 -8.209 3.702 -1.770 -99.200 -91.000 PHE 22 1.000 -6.040 5.248 6.696 -99.200 -91.000 TYR 30 0.840 -9.917 13.852 1.953 -99.200 -91.000 TYR 31 0.840 -8.724 9.743 9.136 -99.200 -91.000 HIS 57 0.900 -40.314 -11.169 20.209 -99.200 -91.000 PHE 64 1.000 -23.592 -6.729 25.035 -99.200 -91.000 HIS 78 0.900 -17.017 11.352 25.566 -99.200 -91.000 PHE 112 1.000 9.134 -4.888 8.903 -99.200 -91.000 PHE 114 1.000 2.629 4.082 8.911 -99.200 -91.000 TRP 124 1.040 -6.726 12.186 18.913 -99.200 -91.000 TRP6 124 1.020 -8.101 11.813 17.033 -99.200 -91.000 TRP 139 1.040 1.850 4.165 2.414 -99.200 -91.000 TRP6 139 1.020 -0.264 4.671 3.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fjlA12 SER 1 HA -0.08 -0.02 0.07 -0.75 4.49 3.71 2fjlA12 SER 1 HB2 -0.05 -0.00 0.05 -0.04 3.95 3.91 2fjlA12 SER 1 HB3 -0.04 0.01 0.03 -0.04 3.93 3.90 2fjlA12 ILE 2 H -0.08 0.44 0.40 -0.55 8.25 8.46 2fjlA12 ILE 2 HA -0.06 0.07 0.55 -0.75 4.18 3.98 2fjlA12 ILE 2 HB -0.13 0.02 0.02 -0.04 1.89 1.76 2fjlA12 ILE 2 HG12 -0.06 0.01 0.01 -0.04 1.49 1.41 2fjlA12 ILE 2 HG13 -0.07 -0.11 0.02 -0.04 1.21 1.01 2fjlA12 ILE 2 HG23 -0.08 -0.02 -0.01 -0.04 0.93 0.78 2fjlA12 ILE 2 HD13 -0.07 0.03 -0.16 -0.04 0.88 0.65 2fjlA12 LYS 3 H -0.15 0.42 0.15 -0.55 8.42 8.29 2fjlA12 LYS 3 HA -0.08 0.14 0.58 -0.75 4.32 4.20 2fjlA12 LYS 3 HB2 -0.31 -0.03 -0.20 -0.04 1.87 1.28 2fjlA12 LYS 3 HB3 -0.48 -0.05 -0.12 -0.04 1.79 1.10 2fjlA12 LYS 3 HG2 -0.07 0.06 0.17 -0.04 1.46 1.58 2fjlA12 LYS 3 HG3 -0.15 0.04 -0.07 -0.04 1.46 1.25 2fjlA12 LYS 3 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.52 2fjlA12 LYS 3 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2fjlA12 LYS 3 HE2 -0.05 -0.05 -0.14 -0.04 2.99 2.71 2fjlA12 LYS 3 HE3 -0.25 0.06 -0.12 -0.04 2.99 2.63 2fjlA12 ASN 4 H 0.01 0.25 0.13 -0.55 8.53 8.37 2fjlA12 ASN 4 HA -0.03 0.21 0.75 -0.75 4.76 4.92 2fjlA12 ASN 4 HB2 -0.28 0.07 0.02 -0.04 2.88 2.65 2fjlA12 ASN 4 HB3 -0.12 -0.05 0.07 -0.04 2.79 2.65 2fjlA12 ASN 4 HD21 0.31 0.02 -0.14 -0.04 7.03 7.17 2fjlA12 ASN 4 HD22 0.13 0.01 -0.04 -0.04 7.74 7.80 2fjlA12 GLY 5 H 0.16 0.54 0.33 -0.55 8.43 8.90 2fjlA12 GLY 5 HA2 0.37 0.15 0.57 -0.51 4.01 4.60 2fjlA12 GLY 5 HA3 0.27 -0.03 0.36 -0.51 4.01 4.10 2fjlA12 ILE 6 H 0.12 0.13 0.12 -0.55 8.25 8.07 2fjlA12 ILE 6 HA 0.25 0.36 1.03 -0.75 4.18 5.07 2fjlA12 ILE 6 HB -0.04 -0.07 0.27 -0.04 1.89 2.01 2fjlA12 ILE 6 HG12 0.15 -0.09 0.03 -0.04 1.49 1.53 2fjlA12 ILE 6 HG13 0.04 0.01 0.03 -0.04 1.21 1.25 2fjlA12 ILE 6 HG23 0.03 0.03 0.02 -0.04 0.93 0.98 2fjlA12 ILE 6 HD13 0.16 0.05 -0.12 -0.04 0.88 0.92 2fjlA12 LEU 7 H 0.03 0.19 -0.01 -0.55 8.37 8.03 2fjlA12 LEU 7 HA -0.57 0.00 0.60 -0.75 4.35 3.63 2fjlA12 LEU 7 HB2 -0.26 -0.02 0.04 -0.04 1.64 1.37 2fjlA12 LEU 7 HB3 -0.58 0.12 -0.12 -0.04 1.64 1.02 2fjlA12 LEU 7 HG -2.11 0.04 -0.10 -0.04 1.64 -0.57 2fjlA12 LEU 7 HD13 -0.71 -0.00 -0.21 -0.04 0.93 -0.04 2fjlA12 LEU 7 HD23 -1.21 -0.02 -0.15 -0.04 0.89 -0.52 2fjlA12 TYR 8 H -0.50 0.21 0.27 -0.55 8.29 7.73 2fjlA12 TYR 8 HA -0.04 0.23 0.77 -0.75 4.56 4.77 2fjlA12 TYR 8 HB2 -0.54 0.06 0.20 -0.04 3.06 2.74 2fjlA12 TYR 8 HB3 -0.18 -0.01 0.03 -0.04 2.98 2.78 2fjlA12 TYR 8 HD2 -0.25 0.06 -0.09 -0.04 7.15 6.82 2fjlA12 TYR 8 HE2 -0.13 -0.03 -0.01 -0.04 6.85 6.63 2fjlA12 LEU 9 H 0.38 0.58 0.38 -0.55 8.37 9.16 2fjlA12 LEU 9 HA 0.19 0.30 0.91 -0.75 4.35 5.00 2fjlA12 LEU 9 HB2 0.37 0.03 -0.03 -0.04 1.64 1.97 2fjlA12 LEU 9 HB3 0.18 -0.01 0.02 -0.04 1.64 1.79 2fjlA12 LEU 9 HG 0.11 0.00 -0.12 -0.04 1.64 1.59 2fjlA12 LEU 9 HD13 -0.09 0.06 0.06 -0.04 0.93 0.92 2fjlA12 LEU 9 HD23 -0.73 0.04 -0.52 -0.04 0.89 -0.36 2fjlA12 GLU 10 H 0.18 0.25 0.09 -0.55 8.60 8.56 2fjlA12 GLU 10 HA 0.11 0.42 0.86 -0.75 4.29 4.92 2fjlA12 GLU 10 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 2fjlA12 GLU 10 HB3 -0.11 0.05 -0.20 -0.04 1.99 1.69 2fjlA12 GLU 10 HG2 -0.60 0.02 -0.50 -0.04 2.34 1.22 2fjlA12 GLU 10 HG3 -0.02 -0.03 -0.31 -0.04 2.34 1.94 2fjlA12 ASP 11 H -0.05 0.35 0.11 -0.55 8.40 8.26 2fjlA12 ASP 11 HA -0.10 0.24 0.60 -0.75 4.63 4.61 2fjlA12 ASP 11 HB2 -0.85 0.05 0.12 -0.04 2.71 1.99 2fjlA12 ASP 11 HB3 -0.42 -0.21 0.05 -0.04 2.70 2.09 2fjlA12 PRO 12 HA -0.21 0.13 0.43 -0.51 4.44 4.29 2fjlA12 PRO 12 HB2 -0.12 0.06 0.00 -0.04 2.28 2.18 2fjlA12 PRO 12 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 2fjlA12 PRO 12 HG2 -0.11 0.05 0.04 -0.04 2.03 1.97 2fjlA12 PRO 12 HG3 -0.08 0.07 0.06 -0.04 2.03 2.04 2fjlA12 PRO 12 HD2 -0.13 0.08 0.24 -0.04 3.68 3.83 2fjlA12 PRO 12 HD3 -0.07 0.24 0.22 -0.04 3.65 4.00 2fjlA12 VAL 13 H -0.24 0.07 -0.21 -0.55 8.24 7.31 2fjlA12 VAL 13 HA -0.18 0.15 0.45 -0.75 4.13 3.80 2fjlA12 VAL 13 HB -0.18 -0.07 0.03 -0.04 2.12 1.86 2fjlA12 VAL 13 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.87 2fjlA12 VAL 13 HG23 -0.11 0.02 0.03 -0.04 0.95 0.85 2fjlA12 ASN 14 H -0.27 -0.04 -0.18 -0.55 8.53 7.50 2fjlA12 ASN 14 HA -0.05 0.25 0.84 -0.75 4.76 5.05 2fjlA12 ASN 14 HB2 0.07 -0.05 0.02 -0.04 2.88 2.89 2fjlA12 ASN 14 HB3 0.16 -0.00 -0.04 -0.04 2.79 2.87 2fjlA12 ASN 14 HD21 0.01 -0.16 -0.40 -0.04 7.03 6.44 2fjlA12 ASN 14 HD22 0.08 0.01 -0.10 -0.04 7.74 7.69 2fjlA12 HIS 15 H -0.23 0.18 -0.06 -0.55 8.41 7.75 2fjlA12 HIS 15 HA -0.12 0.14 0.26 -0.75 4.63 4.16 2fjlA12 HIS 15 HB2 -0.07 0.21 -0.24 -0.04 3.26 3.12 2fjlA12 HIS 15 HB3 -0.11 -0.08 0.19 -0.04 3.20 3.16 2fjlA12 HIS 15 HD2 -0.05 -0.02 -0.14 -0.04 6.97 6.72 2fjlA12 HIS 15 HE1 -0.07 -0.06 0.03 -0.04 7.75 7.60 2fjlA12 GLU 16 H 0.02 0.01 -0.24 -0.55 8.60 7.84 2fjlA12 GLU 16 HA -0.31 0.17 0.80 -0.75 4.29 4.20 2fjlA12 GLU 16 HB2 0.14 0.03 -0.09 -0.04 2.09 2.13 2fjlA12 GLU 16 HB3 -0.06 -0.10 0.11 -0.04 1.99 1.90 2fjlA12 GLU 16 HG2 -0.00 0.18 -0.74 -0.04 2.34 1.74 2fjlA12 GLU 16 HG3 0.04 -0.02 -0.11 -0.04 2.34 2.20 2fjlA12 TRP 17 H -0.23 0.07 0.10 -0.55 7.97 7.36 2fjlA12 TRP 17 HA 0.08 0.29 0.46 -0.75 4.62 4.69 2fjlA12 TRP 17 HB2 -0.15 -0.03 0.09 -0.04 3.23 3.11 2fjlA12 TRP 17 HB3 -0.20 -0.01 -0.01 -0.04 3.23 2.96 2fjlA12 TRP 17 HD1 -0.09 0.03 0.02 -0.04 7.22 7.13 2fjlA12 TRP 17 HE1 -0.03 0.18 -0.13 -0.04 10.20 10.18 2fjlA12 TRP 17 HE3 0.03 0.18 -0.40 -0.04 7.59 7.36 2fjlA12 TRP 17 HZ2 -0.03 -0.09 -0.09 -0.04 7.44 7.19 2fjlA12 TRP 17 HZ3 -0.05 0.05 -0.43 -0.04 7.13 6.66 2fjlA12 TRP 17 HH2 -0.06 -0.02 -0.23 -0.04 7.19 6.83 2fjlA12 TYR 18 H 0.51 0.55 0.43 -0.55 8.29 9.22 2fjlA12 TYR 18 HA 0.06 0.18 0.85 -0.75 4.56 4.88 2fjlA12 TYR 18 HB2 0.28 -0.04 -0.04 -0.04 3.06 3.21 2fjlA12 TYR 18 HB3 0.12 0.06 -0.09 -0.04 2.98 3.04 2fjlA12 TYR 18 HD2 0.07 0.10 -0.39 -0.04 7.15 6.90 2fjlA12 TYR 18 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 2fjlA12 PRO 19 HA 0.22 0.07 0.50 -0.51 4.44 4.71 2fjlA12 PRO 19 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 2fjlA12 PRO 19 HB3 0.09 0.01 0.09 -0.04 2.02 2.16 2fjlA12 PRO 19 HG2 -0.11 0.03 0.16 -0.04 2.03 2.07 2fjlA12 PRO 19 HG3 -0.08 0.03 0.10 -0.04 2.03 2.04 2fjlA12 PRO 19 HD2 -0.20 0.10 0.23 -0.04 3.68 3.77 2fjlA12 PRO 19 HD3 -0.17 0.14 0.17 -0.04 3.65 3.74 2fjlA12 HIS 20 H 0.17 0.38 0.26 -0.55 8.41 8.67 2fjlA12 HIS 20 HA 0.23 0.10 0.62 -0.75 4.63 4.82 2fjlA12 HIS 20 HB2 0.27 0.06 -0.11 -0.04 3.26 3.45 2fjlA12 HIS 20 HB3 0.37 -0.04 -0.02 -0.04 3.20 3.48 2fjlA12 HIS 20 HD2 0.26 0.01 -0.28 -0.04 6.97 6.91 2fjlA12 HIS 20 HE1 0.17 -0.04 -0.02 -0.04 7.75 7.82 2fjlA12 TYR 21 H 0.49 0.19 0.12 -0.55 8.29 8.54 2fjlA12 TYR 21 HA 0.25 0.23 1.12 -0.75 4.56 5.41 2fjlA12 TYR 21 HB2 0.16 -0.04 0.02 -0.04 3.06 3.16 2fjlA12 TYR 21 HB3 0.18 0.04 0.16 -0.04 2.98 3.32 2fjlA12 TYR 21 HD2 0.12 0.01 -0.14 -0.04 7.15 7.10 2fjlA12 TYR 21 HE2 0.08 -0.08 -0.17 -0.04 6.85 6.65 2fjlA12 PHE 22 H 0.29 0.37 0.37 -0.55 8.34 8.82 2fjlA12 PHE 22 HA 0.14 0.25 1.06 -0.75 4.62 5.31 2fjlA12 PHE 22 HB2 0.36 -0.12 0.10 -0.04 3.15 3.45 2fjlA12 PHE 22 HB3 0.48 0.02 -0.05 -0.04 3.06 3.47 2fjlA12 PHE 22 HD2 0.31 -0.06 -0.34 -0.04 7.28 7.15 2fjlA12 PHE 22 HE2 0.14 -0.01 -0.14 -0.04 7.38 7.33 2fjlA12 PHE 22 HZ 0.16 0.03 -0.08 -0.04 7.32 7.39 2fjlA12 VAL 23 H -0.01 0.74 0.40 -0.55 8.24 8.81 2fjlA12 VAL 23 HA -0.12 0.18 1.15 -0.75 4.13 4.58 2fjlA12 VAL 23 HB -0.01 -0.09 0.08 -0.04 2.12 2.05 2fjlA12 VAL 23 HG13 -0.11 -0.01 -0.07 -0.04 0.97 0.75 2fjlA12 VAL 23 HG23 -0.20 0.04 -0.26 -0.04 0.95 0.48 2fjlA12 LEU 24 H -0.14 0.66 0.35 -0.55 8.37 8.69 2fjlA12 LEU 24 HA -0.07 0.15 1.14 -0.75 4.35 4.82 2fjlA12 LEU 24 HB2 -0.40 -0.03 -0.08 -0.04 1.64 1.10 2fjlA12 LEU 24 HB3 -0.28 -0.14 0.22 -0.04 1.64 1.40 2fjlA12 LEU 24 HG -0.28 -0.06 -0.08 -0.04 1.64 1.18 2fjlA12 LEU 24 HD13 -0.11 0.05 -0.23 -0.04 0.93 0.60 2fjlA12 LEU 24 HD23 -0.09 0.02 0.05 -0.04 0.89 0.83 2fjlA12 THR 25 H -0.00 0.48 0.30 -0.55 8.28 8.50 2fjlA12 THR 25 HA -0.06 0.16 0.93 -0.75 4.39 4.66 2fjlA12 THR 25 HB -0.01 -0.07 0.05 -0.04 4.32 4.25 2fjlA12 THR 25 HG23 -0.10 0.02 -0.12 -0.04 1.22 0.98 2fjlA12 SER 26 H -0.04 0.26 0.18 -0.55 8.46 8.31 2fjlA12 SER 26 HA -0.04 0.11 0.39 -0.75 4.49 4.20 2fjlA12 SER 26 HB2 -0.03 0.11 0.11 -0.04 3.95 4.10 2fjlA12 SER 26 HB3 -0.03 0.00 0.13 -0.04 3.93 3.98 2fjlA12 SER 27 H -0.00 -0.06 -0.52 -0.55 8.46 7.33 2fjlA12 SER 27 HA -0.01 0.26 0.84 -0.75 4.49 4.82 2fjlA12 SER 27 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 2fjlA12 SER 27 HB3 -0.00 0.10 0.01 -0.04 3.93 3.99 2fjlA12 LYS 28 H 0.01 0.56 -0.06 -0.55 8.42 8.37 2fjlA12 LYS 28 HA 0.01 -0.03 0.42 -0.75 4.32 3.97 2fjlA12 LYS 28 HB2 0.09 -0.03 -0.54 -0.04 1.87 1.35 2fjlA12 LYS 28 HB3 0.15 -0.06 -0.04 -0.04 1.79 1.80 2fjlA12 LYS 28 HG2 -0.01 -0.02 -0.21 -0.04 1.46 1.18 2fjlA12 LYS 28 HG3 0.01 0.16 0.26 -0.04 1.46 1.85 2fjlA12 LYS 28 HD2 0.06 -0.05 -0.08 -0.04 1.69 1.59 2fjlA12 LYS 28 HD3 -0.04 -0.05 -0.09 -0.04 1.68 1.46 2fjlA12 LYS 28 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 2fjlA12 LYS 28 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 2fjlA12 ILE 29 H 0.04 0.36 0.27 -0.55 8.25 8.38 2fjlA12 ILE 29 HA 0.09 0.01 0.94 -0.75 4.18 4.46 2fjlA12 ILE 29 HB 0.01 -0.07 0.04 -0.04 1.89 1.83 2fjlA12 ILE 29 HG12 -0.01 0.14 -0.42 -0.04 1.49 1.16 2fjlA12 ILE 29 HG13 0.00 0.14 -0.42 -0.04 1.21 0.89 2fjlA12 ILE 29 HG23 0.02 0.01 0.11 -0.04 0.93 1.02 2fjlA12 ILE 29 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.68 2fjlA12 TYR 30 H 0.22 0.34 0.20 -0.55 8.29 8.49 2fjlA12 TYR 30 HA 0.02 0.22 1.02 -0.75 4.56 5.07 2fjlA12 TYR 30 HB2 -0.04 -0.05 0.09 -0.04 3.06 3.02 2fjlA12 TYR 30 HB3 -0.05 0.05 -0.01 -0.04 2.98 2.93 2fjlA12 TYR 30 HD2 -0.03 -0.06 -0.21 -0.04 7.15 6.81 2fjlA12 TYR 30 HE2 -0.02 0.00 -0.12 -0.04 6.85 6.68 2fjlA12 TYR 31 H -0.23 0.49 0.20 -0.55 8.29 8.21 2fjlA12 TYR 31 HA -0.51 0.13 0.75 -0.75 4.56 4.17 2fjlA12 TYR 31 HB2 -1.09 0.04 0.02 -0.04 3.06 1.98 2fjlA12 TYR 31 HB3 -1.36 0.04 -0.15 -0.04 2.98 1.46 2fjlA12 TYR 31 HD2 -0.09 0.09 -0.18 -0.04 7.15 6.92 2fjlA12 TYR 31 HE2 0.01 -0.12 -0.55 -0.04 6.85 6.15 2fjlA12 SER 32 H 0.02 0.39 0.22 -0.55 8.46 8.54 2fjlA12 SER 32 HA -0.04 0.11 0.54 -0.75 4.49 4.34 2fjlA12 SER 32 HB2 -0.22 0.04 -0.24 -0.04 3.95 3.50 2fjlA12 SER 32 HB3 -0.03 -0.00 -0.11 -0.04 3.93 3.76 2fjlA12 GLU 33 H 0.05 0.14 0.17 -0.55 8.60 8.42 2fjlA12 GLU 33 HA 0.21 0.06 0.62 -0.75 4.29 4.43 2fjlA12 GLU 33 HB2 0.10 0.02 0.14 -0.04 2.09 2.32 2fjlA12 GLU 33 HB3 0.13 0.00 0.05 -0.04 1.99 2.13 2fjlA12 GLU 33 HG2 0.34 -0.03 0.04 -0.04 2.34 2.64 2fjlA12 GLU 33 HG3 0.25 0.03 0.05 -0.04 2.34 2.64 2fjlA12 GLU 34 H 0.12 0.23 0.24 -0.55 8.60 8.65 2fjlA12 GLU 34 HA 0.06 0.05 0.49 -0.75 4.29 4.14 2fjlA12 GLU 34 HB2 0.06 0.02 0.09 -0.04 2.09 2.21 2fjlA12 GLU 34 HB3 0.09 0.17 -0.15 -0.04 1.99 2.05 2fjlA12 GLU 34 HG2 0.15 -0.04 -0.07 -0.04 2.34 2.34 2fjlA12 GLU 34 HG3 0.07 -0.00 -0.19 -0.04 2.34 2.18 2fjlA12 THR 35 H 0.04 0.15 0.14 -0.55 8.28 8.06 2fjlA12 THR 35 HA 0.02 0.24 0.89 -0.75 4.39 4.79 2fjlA12 THR 35 HB 0.03 0.05 -0.08 -0.04 4.32 4.28 2fjlA12 THR 35 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2fjlA12 SER 36 H 0.01 0.19 0.02 -0.55 8.46 8.13 2fjlA12 SER 36 HA 0.01 0.14 0.72 -0.75 4.49 4.61 2fjlA12 SER 36 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 2fjlA12 SER 36 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 2fjlA12 SER 37 H 0.01 0.25 -0.01 -0.55 8.46 8.16 2fjlA12 SER 37 HA 0.00 0.14 0.75 -0.75 4.49 4.63 2fjlA12 SER 37 HB2 0.01 -0.01 -0.05 -0.04 3.95 3.86 2fjlA12 SER 37 HB3 0.01 0.09 -0.08 -0.04 3.93 3.91 2fjlA12 ASP 38 H 0.00 0.24 -0.02 -0.55 8.40 8.08 2fjlA12 ASP 38 HA 0.01 0.17 0.91 -0.75 4.63 4.97 2fjlA12 ASP 38 HB2 0.00 0.02 0.11 -0.04 2.71 2.81 2fjlA12 ASP 38 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 2fjlA12 GLN 39 H 0.00 0.23 -0.10 -0.55 8.47 8.06 2fjlA12 GLN 39 HA 0.00 0.19 0.70 -0.75 4.36 4.50 2fjlA12 GLN 39 HB2 0.00 0.01 -0.00 -0.04 2.15 2.12 2fjlA12 GLN 39 HB3 0.00 0.03 0.18 -0.04 2.02 2.19 2fjlA12 GLN 39 HG2 0.00 -0.06 -0.67 -0.04 2.40 1.63 2fjlA12 GLN 39 HG3 0.00 0.01 -0.09 -0.04 2.39 2.27 2fjlA12 GLN 39 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2fjlA12 GLN 39 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 2fjlA12 GLY 40 H 0.00 0.14 -0.11 -0.55 8.43 7.92 2fjlA12 GLY 40 HA2 0.00 0.23 0.76 -0.51 4.01 4.49 2fjlA12 GLY 40 HA3 0.00 0.08 0.33 -0.51 4.01 3.92 2fjlA12 ASN 41 H 0.00 0.23 -0.15 -0.55 8.53 8.07 2fjlA12 ASN 41 HA 0.00 0.20 0.81 -0.75 4.76 5.02 2fjlA12 ASN 41 HB2 0.00 0.00 0.06 -0.04 2.88 2.90 2fjlA12 ASN 41 HB3 0.00 0.05 0.21 -0.04 2.79 3.02 2fjlA12 ASN 41 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2fjlA12 ASN 41 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 2fjlA12 GLU 42 H 0.00 0.12 -0.62 -0.55 8.60 7.55 2fjlA12 GLU 42 HA 0.00 0.22 0.78 -0.75 4.29 4.54 2fjlA12 GLU 42 HB2 0.00 0.05 0.15 -0.04 2.09 2.25 2fjlA12 GLU 42 HB3 0.00 0.02 -0.11 -0.04 1.99 1.86 2fjlA12 GLU 42 HG2 0.00 -0.05 -0.12 -0.04 2.34 2.12 2fjlA12 GLU 42 HG3 0.00 0.00 -0.25 -0.04 2.34 2.05 2fjlA12 ASP 43 H 0.00 0.08 -0.16 -0.55 8.40 7.78 2fjlA12 ASP 43 HA 0.00 0.01 0.37 -0.75 4.63 4.26 2fjlA12 ASP 43 HB2 0.00 -0.05 -0.30 -0.04 2.71 2.31 2fjlA12 ASP 43 HB3 0.00 0.10 0.24 -0.04 2.70 3.00 2fjlA12 GLU 44 H 0.00 0.15 0.13 -0.55 8.60 8.34 2fjlA12 GLU 44 HA 0.00 0.22 0.92 -0.75 4.29 4.68 2fjlA12 GLU 44 HB2 0.00 -0.07 0.02 -0.04 2.09 2.00 2fjlA12 GLU 44 HB3 0.00 0.12 0.01 -0.04 1.99 2.08 2fjlA12 GLU 44 HG2 0.00 0.09 0.01 -0.04 2.34 2.40 2fjlA12 GLU 44 HG3 0.00 -0.10 -0.29 -0.04 2.34 1.91 2fjlA12 GLU 45 H 0.00 0.16 0.15 -0.55 8.60 8.37 2fjlA12 GLU 45 HA 0.00 0.22 0.87 -0.75 4.29 4.63 2fjlA12 GLU 45 HB2 0.00 0.00 -0.03 -0.04 2.09 2.02 2fjlA12 GLU 45 HB3 0.00 -0.07 0.09 -0.04 1.99 1.97 2fjlA12 GLU 45 HG2 0.00 0.07 -0.12 -0.04 2.34 2.25 2fjlA12 GLU 45 HG3 0.00 -0.05 -0.42 -0.04 2.34 1.82 2fjlA12 GLU 46 H 0.00 0.15 0.06 -0.55 8.60 8.27 2fjlA12 GLU 46 HA 0.00 0.21 0.97 -0.75 4.29 4.72 2fjlA12 GLU 46 HB2 0.01 0.09 0.12 -0.04 2.09 2.26 2fjlA12 GLU 46 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 2fjlA12 GLU 46 HG2 0.01 -0.07 0.11 -0.04 2.34 2.34 2fjlA12 GLU 46 HG3 0.00 0.01 0.19 -0.04 2.34 2.51 2fjlA12 PRO 47 HA 0.00 0.03 0.29 -0.51 4.44 4.25 2fjlA12 PRO 47 HB2 0.00 0.03 -0.13 -0.04 2.28 2.14 2fjlA12 PRO 47 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 2fjlA12 PRO 47 HG2 0.00 0.04 0.01 -0.04 2.03 2.05 2fjlA12 PRO 47 HG3 0.00 0.01 -0.00 -0.04 2.03 2.00 2fjlA12 PRO 47 HD2 0.00 0.11 0.15 -0.04 3.68 3.90 2fjlA12 PRO 47 HD3 0.00 0.24 -0.30 -0.04 3.65 3.55 2fjlA12 LYS 48 H 0.00 0.10 0.11 -0.55 8.42 8.07 2fjlA12 LYS 48 HA 0.00 0.20 0.72 -0.75 4.32 4.49 2fjlA12 LYS 48 HB2 0.00 -0.03 0.16 -0.04 1.87 1.96 2fjlA12 LYS 48 HB3 0.00 -0.04 0.13 -0.04 1.79 1.84 2fjlA12 LYS 48 HG2 0.00 -0.02 0.01 -0.04 1.46 1.42 2fjlA12 LYS 48 HG3 0.00 0.03 -0.02 -0.04 1.46 1.43 2fjlA12 LYS 48 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 2fjlA12 LYS 48 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2fjlA12 LYS 48 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.94 2fjlA12 LYS 48 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2fjlA12 GLU 49 H 0.00 0.34 0.13 -0.55 8.60 8.53 2fjlA12 GLU 49 HA 0.00 0.12 0.92 -0.75 4.29 4.58 2fjlA12 GLU 49 HB2 0.00 0.07 0.02 -0.04 2.09 2.14 2fjlA12 GLU 49 HB3 0.00 0.01 -0.05 -0.04 1.99 1.91 2fjlA12 GLU 49 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 2fjlA12 GLU 49 HG3 0.00 -0.02 -0.36 -0.04 2.34 1.93 2fjlA12 ALA 50 H 0.00 0.13 0.13 -0.55 8.40 8.12 2fjlA12 ALA 50 HA 0.01 0.02 0.33 -0.75 4.34 3.94 2fjlA12 ALA 50 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 2fjlA12 SER 51 H 0.01 -0.04 -0.31 -0.55 8.46 7.57 2fjlA12 SER 51 HA 0.01 0.12 0.27 -0.75 4.49 4.13 2fjlA12 SER 51 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 2fjlA12 SER 51 HB3 0.01 0.00 -0.08 -0.04 3.93 3.82 2fjlA12 GLY 52 H 0.01 0.09 0.10 -0.55 8.43 8.08 2fjlA12 GLY 52 HA2 0.01 0.06 0.52 -0.51 4.01 4.09 2fjlA12 GLY 52 HA3 0.00 0.03 0.36 -0.51 4.01 3.90 2fjlA12 SER 53 H 0.01 0.14 0.21 -0.55 8.46 8.28 2fjlA12 SER 53 HA 0.01 0.09 0.43 -0.75 4.49 4.27 2fjlA12 SER 53 HB2 0.03 0.08 0.11 -0.04 3.95 4.13 2fjlA12 SER 53 HB3 0.04 -0.10 0.13 -0.04 3.93 3.96 2fjlA12 THR 54 H 0.01 0.12 0.09 -0.55 8.28 7.95 2fjlA12 THR 54 HA -0.01 0.24 0.79 -0.75 4.39 4.65 2fjlA12 THR 54 HB -0.01 -0.00 0.23 -0.04 4.32 4.50 2fjlA12 THR 54 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 2fjlA12 GLU 55 H -0.04 0.19 -0.42 -0.55 8.60 7.78 2fjlA12 GLU 55 HA -0.11 0.12 0.62 -0.75 4.29 4.16 2fjlA12 GLU 55 HB2 -0.03 -0.11 -0.21 -0.04 2.09 1.70 2fjlA12 GLU 55 HB3 -0.42 0.05 -0.16 -0.04 1.99 1.42 2fjlA12 GLU 55 HG2 -0.06 0.18 0.17 -0.04 2.34 2.59 2fjlA12 GLU 55 HG3 -0.01 -0.04 -0.04 -0.04 2.34 2.21 2fjlA12 LEU 56 H -0.19 0.14 0.10 -0.55 8.37 7.87 2fjlA12 LEU 56 HA -0.12 0.10 0.63 -0.75 4.35 4.21 2fjlA12 LEU 56 HB2 -0.10 -0.02 0.11 -0.04 1.64 1.59 2fjlA12 LEU 56 HB3 -0.06 0.05 0.04 -0.04 1.64 1.64 2fjlA12 LEU 56 HG -0.08 -0.05 0.05 -0.04 1.64 1.52 2fjlA12 LEU 56 HD13 -0.03 0.01 0.00 -0.04 0.93 0.87 2fjlA12 LEU 56 HD23 -0.04 0.03 -0.09 -0.04 0.89 0.74 2fjlA12 HIS 57 H -0.02 0.22 0.24 -0.55 8.41 8.31 2fjlA12 HIS 57 HA -0.00 0.15 0.76 -0.75 4.63 4.79 2fjlA12 HIS 57 HB2 -0.00 0.03 -0.02 -0.04 3.26 3.23 2fjlA12 HIS 57 HB3 -0.00 -0.11 0.12 -0.04 3.20 3.16 2fjlA12 HIS 57 HD2 -0.00 0.00 -0.13 -0.04 6.97 6.80 2fjlA12 HIS 57 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 2fjlA12 SER 58 H 0.11 0.07 0.13 -0.55 8.46 8.22 2fjlA12 SER 58 HA 0.03 0.00 0.39 -0.75 4.49 4.16 2fjlA12 SER 58 HB2 0.04 0.09 -0.41 -0.04 3.95 3.63 2fjlA12 SER 58 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 2fjlA12 SER 59 H 0.01 0.19 0.20 -0.55 8.46 8.31 2fjlA12 SER 59 HA 0.02 0.19 0.92 -0.75 4.49 4.87 2fjlA12 SER 59 HB2 0.01 0.01 0.04 -0.04 3.95 3.98 2fjlA12 SER 59 HB3 0.02 0.01 0.07 -0.04 3.93 3.98 2fjlA12 LEU 60 H 0.03 0.16 0.16 -0.55 8.37 8.18 2fjlA12 LEU 60 HA 0.07 0.02 0.35 -0.75 4.35 4.04 2fjlA12 LEU 60 HB2 -0.00 -0.01 -0.44 -0.04 1.64 1.15 2fjlA12 LEU 60 HB3 -0.06 0.11 0.18 -0.04 1.64 1.84 2fjlA12 LEU 60 HG 0.06 -0.04 0.06 -0.04 1.64 1.68 2fjlA12 LEU 60 HD13 0.01 0.01 -0.01 -0.04 0.93 0.91 2fjlA12 LEU 60 HD23 0.10 0.01 0.08 -0.04 0.89 1.04 2fjlA12 GLU 61 H 0.01 0.01 -0.61 -0.55 8.60 7.46 2fjlA12 GLU 61 HA -0.04 0.26 0.71 -0.75 4.29 4.47 2fjlA12 GLU 61 HB2 -0.01 0.02 -0.09 -0.04 2.09 1.97 2fjlA12 GLU 61 HB3 0.00 0.06 -0.10 -0.04 1.99 1.91 2fjlA12 GLU 61 HG2 -0.10 0.04 -0.01 -0.04 2.34 2.23 2fjlA12 GLU 61 HG3 -0.06 0.02 -0.09 -0.04 2.34 2.16 2fjlA12 VAL 62 H 0.04 -0.05 -0.01 -0.55 8.24 7.67 2fjlA12 VAL 62 HA 0.04 0.23 0.42 -0.75 4.13 4.07 2fjlA12 VAL 62 HB 0.03 -0.07 0.01 -0.04 2.12 2.06 2fjlA12 VAL 62 HG13 0.02 0.03 -0.04 -0.04 0.97 0.93 2fjlA12 VAL 62 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 2fjlA12 LEU 63 H 0.10 -0.03 -0.36 -0.55 8.37 7.53 2fjlA12 LEU 63 HA 0.05 0.14 0.50 -0.75 4.35 4.28 2fjlA12 LEU 63 HB2 0.10 -0.13 0.03 -0.04 1.64 1.60 2fjlA12 LEU 63 HB3 0.10 0.10 -0.03 -0.04 1.64 1.78 2fjlA12 LEU 63 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 2fjlA12 LEU 63 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 2fjlA12 LEU 63 HD23 0.00 0.01 0.08 -0.04 0.89 0.95 2fjlA12 PHE 64 H 0.24 0.13 -0.84 -0.55 8.34 7.33 2fjlA12 PHE 64 HA -0.00 0.14 0.65 -0.75 4.62 4.66 2fjlA12 PHE 64 HB2 0.00 0.03 0.11 -0.04 3.15 3.25 2fjlA12 PHE 64 HB3 -0.00 0.03 0.20 -0.04 3.06 3.24 2fjlA12 PHE 64 HD2 -0.00 -0.03 -0.02 -0.04 7.28 7.19 2fjlA12 PHE 64 HE2 -0.00 -0.03 0.01 -0.04 7.38 7.32 2fjlA12 PHE 64 HZ -0.00 -0.02 0.01 -0.04 7.32 7.27 2fjlA12 GLN 65 H 0.05 0.02 -0.82 -0.55 8.47 7.18 2fjlA12 GLN 65 HA 0.02 0.13 0.33 -0.75 4.36 4.08 2fjlA12 GLN 65 HB2 0.03 -0.04 0.15 -0.04 2.15 2.25 2fjlA12 GLN 65 HB3 0.06 0.14 -0.08 -0.04 2.02 2.10 2fjlA12 GLN 65 HG2 0.07 0.00 -0.23 -0.04 2.40 2.20 2fjlA12 GLN 65 HG3 0.03 0.05 -0.11 -0.04 2.39 2.32 2fjlA12 GLN 65 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 2fjlA12 GLN 65 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 2fjlA12 GLY 66 H -0.01 0.10 -0.06 -0.55 8.43 7.91 2fjlA12 GLY 66 HA2 0.00 0.17 0.86 -0.51 4.01 4.53 2fjlA12 GLY 66 HA3 -0.00 -0.05 0.31 -0.51 4.01 3.76 2fjlA12 PRO 67 HA -0.02 -0.05 0.35 -0.51 4.44 4.21 2fjlA12 PRO 67 HB2 -0.06 0.06 -0.00 -0.04 2.28 2.24 2fjlA12 PRO 67 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.00 2fjlA12 PRO 67 HG2 -0.08 0.09 0.10 -0.04 2.03 2.09 2fjlA12 PRO 67 HG3 -0.04 -0.00 0.10 -0.04 2.03 2.05 2fjlA12 PRO 67 HD2 -0.06 0.06 0.18 -0.04 3.68 3.82 2fjlA12 PRO 67 HD3 -0.03 0.09 0.24 -0.04 3.65 3.91 2fjlA12 ASN 68 H -0.02 0.04 0.12 -0.55 8.53 8.13 2fjlA12 ASN 68 HA -0.02 -0.00 0.42 -0.75 4.76 4.40 2fjlA12 ASN 68 HB2 -0.03 0.16 -0.41 -0.04 2.88 2.56 2fjlA12 ASN 68 HB3 -0.02 -0.07 0.02 -0.04 2.79 2.68 2fjlA12 ASN 68 HD21 -0.02 -0.04 0.05 -0.04 7.03 6.97 2fjlA12 ASN 68 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2fjlA12 PRO 69 HA -0.01 0.22 0.40 -0.51 4.44 4.54 2fjlA12 PRO 69 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 2fjlA12 PRO 69 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 2fjlA12 PRO 69 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 2fjlA12 PRO 69 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2fjlA12 PRO 69 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 2fjlA12 PRO 69 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 2fjlA12 ALA 70 H -0.01 0.07 -0.57 -0.55 8.40 7.35 2fjlA12 ALA 70 HA -0.01 0.17 0.67 -0.75 4.34 4.42 2fjlA12 ALA 70 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2fjlA12 ILE 71 H -0.01 0.18 -0.65 -0.55 8.25 7.23 2fjlA12 ILE 71 HA -0.01 0.20 0.84 -0.75 4.18 4.46 2fjlA12 ILE 71 HB -0.01 0.15 -0.05 -0.04 1.89 1.94 2fjlA12 ILE 71 HG12 -0.02 -0.02 -0.26 -0.04 1.49 1.16 2fjlA12 ILE 71 HG13 -0.02 0.09 -0.15 -0.04 1.21 1.09 2fjlA12 ILE 71 HG23 -0.00 -0.01 0.02 -0.04 0.93 0.91 2fjlA12 ILE 71 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 2fjlA12 LEU 72 H -0.00 0.13 -0.08 -0.55 8.37 7.87 2fjlA12 LEU 72 HA 0.01 0.20 0.63 -0.75 4.35 4.43 2fjlA12 LEU 72 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 2fjlA12 LEU 72 HB3 0.00 -0.02 0.22 -0.04 1.64 1.80 2fjlA12 LEU 72 HG 0.01 0.03 -0.07 -0.04 1.64 1.56 2fjlA12 LEU 72 HD13 0.00 0.02 0.03 -0.04 0.93 0.95 2fjlA12 LEU 72 HD23 0.01 -0.00 0.06 -0.04 0.89 0.91 2fjlA12 GLU 73 H 0.00 0.08 -0.99 -0.55 8.60 7.14 2fjlA12 GLU 73 HA 0.00 0.20 0.66 -0.75 4.29 4.40 2fjlA12 GLU 73 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.04 2fjlA12 GLU 73 HB3 0.00 -0.05 0.08 -0.04 1.99 1.98 2fjlA12 GLU 73 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2fjlA12 GLU 73 HG3 0.00 0.01 -0.62 -0.04 2.34 1.69 2fjlA12 PRO 74 HA 0.01 0.14 0.39 -0.51 4.44 4.46 2fjlA12 PRO 74 HB2 0.02 -0.03 0.22 -0.04 2.28 2.44 2fjlA12 PRO 74 HB3 0.02 0.09 0.14 -0.04 2.02 2.22 2fjlA12 PRO 74 HG2 0.01 0.00 0.04 -0.04 2.03 2.05 2fjlA12 PRO 74 HG3 0.01 0.14 0.04 -0.04 2.03 2.18 2fjlA12 PRO 74 HD2 0.01 0.08 -0.02 -0.04 3.68 3.70 2fjlA12 PRO 74 HD3 0.01 0.13 -0.35 -0.04 3.65 3.39 2fjlA12 GLU 75 H 0.00 0.74 0.17 -0.55 8.60 8.96 2fjlA12 GLU 75 HA 0.01 0.12 0.72 -0.75 4.29 4.38 2fjlA12 GLU 75 HB2 0.00 -0.05 0.01 -0.04 2.09 2.01 2fjlA12 GLU 75 HB3 0.00 -0.02 -0.06 -0.04 1.99 1.87 2fjlA12 GLU 75 HG2 -0.00 0.08 0.18 -0.04 2.34 2.56 2fjlA12 GLU 75 HG3 -0.00 -0.06 -0.11 -0.04 2.34 2.13 2fjlA12 ARG 76 H -0.01 0.10 0.13 -0.55 8.46 8.13 2fjlA12 ARG 76 HA -0.01 0.14 0.75 -0.75 4.34 4.47 2fjlA12 ARG 76 HB2 -0.02 0.06 0.07 -0.04 1.90 1.97 2fjlA12 ARG 76 HB3 -0.03 -0.11 0.11 -0.04 1.80 1.73 2fjlA12 ARG 76 HG2 -0.01 -0.02 -0.20 -0.04 1.67 1.40 2fjlA12 ARG 76 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.63 2fjlA12 ARG 76 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 2fjlA12 ARG 76 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 2fjlA12 GLU 77 H -0.05 0.04 0.04 -0.55 8.60 8.08 2fjlA12 GLU 77 HA -0.19 -0.09 0.38 -0.75 4.29 3.64 2fjlA12 GLU 77 HB2 -0.08 -0.06 -0.39 -0.04 2.09 1.53 2fjlA12 GLU 77 HB3 -0.11 0.13 0.16 -0.04 1.99 2.12 2fjlA12 GLU 77 HG2 -0.36 0.01 -0.02 -0.04 2.34 1.93 2fjlA12 GLU 77 HG3 -0.17 -0.06 0.04 -0.04 2.34 2.11 2fjlA12 HIS 78 H -0.12 0.01 0.04 -0.55 8.41 7.80 2fjlA12 HIS 78 HA 0.01 -0.04 0.34 -0.75 4.63 4.19 2fjlA12 HIS 78 HB2 0.01 0.31 0.07 -0.04 3.26 3.60 2fjlA12 HIS 78 HB3 0.01 -0.02 0.03 -0.04 3.20 3.17 2fjlA12 HIS 78 HD2 -0.00 0.07 -0.09 -0.04 6.97 6.91 2fjlA12 HIS 78 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 2fjlA12 LEU 79 H 0.08 0.05 0.02 -0.55 8.37 7.97 2fjlA12 LEU 79 HA 0.04 0.28 0.75 -0.75 4.35 4.67 2fjlA12 LEU 79 HB2 0.03 -0.06 0.03 -0.04 1.64 1.60 2fjlA12 LEU 79 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 2fjlA12 LEU 79 HG 0.02 0.27 -0.27 -0.04 1.64 1.62 2fjlA12 LEU 79 HD13 0.01 -0.11 -0.18 -0.04 0.93 0.61 2fjlA12 LEU 79 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 2fjlA12 ASP 80 H 0.03 0.22 0.14 -0.55 8.40 8.24 2fjlA12 ASP 80 HA 0.02 -0.01 0.37 -0.75 4.63 4.25 2fjlA12 ASP 80 HB2 0.02 -0.03 -0.35 -0.04 2.71 2.31 2fjlA12 ASP 80 HB3 0.02 0.07 0.30 -0.04 2.70 3.05 2fjlA12 GLU 81 H 0.03 0.18 -0.22 -0.55 8.60 8.05 2fjlA12 GLU 81 HA 0.01 0.18 0.81 -0.75 4.29 4.53 2fjlA12 GLU 81 HB2 0.03 0.11 -0.25 -0.04 2.09 1.94 2fjlA12 GLU 81 HB3 -0.01 -0.00 0.10 -0.04 1.99 2.04 2fjlA12 GLU 81 HG2 0.01 0.14 -0.15 -0.04 2.34 2.30 2fjlA12 GLU 81 HG3 0.02 -0.01 -0.23 -0.04 2.34 2.09 2fjlA12 ASN 82 H 0.01 0.03 -0.07 -0.55 8.53 7.96 2fjlA12 ASN 82 HA 0.01 0.28 0.84 -0.75 4.76 5.14 2fjlA12 ASN 82 HB2 0.01 0.08 0.03 -0.04 2.88 2.96 2fjlA12 ASN 82 HB3 0.01 0.08 0.03 -0.04 2.79 2.87 2fjlA12 ASN 82 HD21 0.02 0.00 0.05 -0.04 7.03 7.06 2fjlA12 ASN 82 HD22 0.01 0.02 0.06 -0.04 7.74 7.79 2fjlA12 SER 83 H 0.01 -0.05 -0.02 -0.55 8.46 7.85 2fjlA12 SER 83 HA 0.00 0.09 0.37 -0.75 4.49 4.20 2fjlA12 SER 83 HB2 0.01 -0.05 0.11 -0.04 3.95 3.97 2fjlA12 SER 83 HB3 0.00 0.05 -0.01 -0.04 3.93 3.94 2fjlA12 PRO 84 HA -0.00 0.14 0.41 -0.51 4.44 4.48 2fjlA12 PRO 84 HB2 -0.00 -0.06 -0.02 -0.04 2.28 2.15 2fjlA12 PRO 84 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 2fjlA12 PRO 84 HG2 -0.00 0.01 -0.06 -0.04 2.03 1.93 2fjlA12 PRO 84 HG3 0.00 0.10 0.04 -0.04 2.03 2.13 2fjlA12 PRO 84 HD2 0.00 -0.10 -0.26 -0.04 3.68 3.28 2fjlA12 PRO 84 HD3 0.00 0.15 0.07 -0.04 3.65 3.84 2fjlA12 LEU 85 H -0.00 0.03 -0.64 -0.55 8.37 7.22 2fjlA12 LEU 85 HA -0.00 0.07 0.25 -0.75 4.35 3.92 2fjlA12 LEU 85 HB2 0.00 0.04 -0.36 -0.04 1.64 1.28 2fjlA12 LEU 85 HB3 -0.00 0.16 0.15 -0.04 1.64 1.91 2fjlA12 LEU 85 HG -0.00 0.03 0.17 -0.04 1.64 1.79 2fjlA12 LEU 85 HD13 0.00 0.01 0.07 -0.04 0.93 0.97 2fjlA12 LEU 85 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2fjlA12 GLY 86 H -0.01 -0.12 -0.61 -0.55 8.43 7.15 2fjlA12 GLY 86 HA2 -0.01 -0.14 0.32 -0.51 4.01 3.67 2fjlA12 GLY 86 HA3 -0.02 0.09 0.30 -0.51 4.01 3.86 2fjlA12 ASP 87 H -0.00 0.03 0.08 -0.55 8.40 7.95 2fjlA12 ASP 87 HA -0.02 0.18 0.45 -0.75 4.63 4.48 2fjlA12 ASP 87 HB2 -0.02 -0.09 0.17 -0.04 2.71 2.73 2fjlA12 ASP 87 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.58 2fjlA12 LEU 88 H 0.01 -0.07 -0.13 -0.55 8.37 7.63 2fjlA12 LEU 88 HA -0.02 -0.09 0.34 -0.75 4.35 3.83 2fjlA12 LEU 88 HB2 -0.03 0.18 -0.53 -0.04 1.64 1.22 2fjlA12 LEU 88 HB3 -0.03 0.02 0.19 -0.04 1.64 1.78 2fjlA12 LEU 88 HG -0.07 -0.04 -0.03 -0.04 1.64 1.46 2fjlA12 LEU 88 HD13 -0.05 0.02 -0.03 -0.04 0.93 0.82 2fjlA12 LEU 88 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 2fjlA12 LEU 89 H 0.09 0.06 0.06 -0.55 8.37 8.02 2fjlA12 LEU 89 HA 0.42 -0.03 0.25 -0.75 4.35 4.24 2fjlA12 LEU 89 HB2 0.06 -0.06 -0.08 -0.04 1.64 1.52 2fjlA12 LEU 89 HB3 0.10 0.20 0.04 -0.04 1.64 1.94 2fjlA12 LEU 89 HG 0.41 0.02 0.13 -0.04 1.64 2.16 2fjlA12 LEU 89 HD13 0.20 -0.02 -0.00 -0.04 0.93 1.07 2fjlA12 LEU 89 HD23 0.14 0.01 0.03 -0.04 0.89 1.03 2fjlA12 ARG 90 H 0.02 -0.08 -0.53 -0.55 8.46 7.33 2fjlA12 ARG 90 HA -0.34 0.43 0.93 -0.75 4.34 4.61 2fjlA12 ARG 90 HB2 -0.07 -0.11 -0.03 -0.04 1.90 1.65 2fjlA12 ARG 90 HB3 -0.11 -0.09 0.11 -0.04 1.80 1.68 2fjlA12 ARG 90 HG2 -0.01 0.22 -0.56 -0.04 1.67 1.28 2fjlA12 ARG 90 HG3 -0.03 0.36 -0.07 -0.04 1.67 1.89 2fjlA12 ARG 90 HD2 -0.01 -0.01 0.08 -0.04 3.22 3.23 2fjlA12 ARG 90 HD3 -0.04 -0.21 0.17 -0.04 3.22 3.10 2fjlA12 GLY 91 H -1.46 0.54 0.14 -0.55 8.43 7.10 2fjlA12 GLY 91 HA2 -0.33 0.05 0.32 -0.51 4.01 3.53 2fjlA12 GLY 91 HA3 -0.30 0.01 0.47 -0.51 4.01 3.68 2fjlA12 VAL 92 H -0.22 0.13 0.17 -0.55 8.24 7.78 2fjlA12 VAL 92 HA -0.31 0.29 1.04 -0.75 4.13 4.40 2fjlA12 VAL 92 HB -0.58 -0.01 -0.00 -0.04 2.12 1.48 2fjlA12 VAL 92 HG13 -0.14 -0.01 0.00 -0.04 0.97 0.78 2fjlA12 VAL 92 HG23 -0.29 0.01 -0.08 -0.04 0.95 0.55 2fjlA12 LEU 93 H -0.01 0.53 0.33 -0.55 8.37 8.67 2fjlA12 LEU 93 HA -0.01 0.10 0.83 -0.75 4.35 4.51 2fjlA12 LEU 93 HB2 0.06 0.00 -0.25 -0.04 1.64 1.41 2fjlA12 LEU 93 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 2fjlA12 LEU 93 HG -0.07 -0.00 0.00 -0.04 1.64 1.53 2fjlA12 LEU 93 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.59 2fjlA12 LEU 93 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 2fjlA12 ASP 94 H -0.05 0.14 0.07 -0.55 8.40 8.01 2fjlA12 ASP 94 HA -0.02 0.06 0.48 -0.75 4.63 4.40 2fjlA12 ASP 94 HB2 -0.05 -0.01 0.08 -0.04 2.71 2.68 2fjlA12 ASP 94 HB3 -0.04 0.03 -0.19 -0.04 2.70 2.45 2fjlA12 VAL 95 H -0.01 0.16 -0.00 -0.55 8.24 7.83 2fjlA12 VAL 95 HA -0.02 0.11 0.47 -0.75 4.13 3.94 2fjlA12 VAL 95 HB -0.02 -0.01 -0.08 -0.04 2.12 1.97 2fjlA12 VAL 95 HG13 -0.02 0.06 -0.19 -0.04 0.97 0.79 2fjlA12 VAL 95 HG23 -0.03 0.00 -0.17 -0.04 0.95 0.71 2fjlA12 PRO 96 HA -0.02 0.23 0.57 -0.51 4.44 4.71 2fjlA12 PRO 96 HB2 -0.02 0.05 0.23 -0.04 2.28 2.50 2fjlA12 PRO 96 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 2fjlA12 PRO 96 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.98 2fjlA12 PRO 96 HG3 -0.02 0.04 0.07 -0.04 2.03 2.07 2fjlA12 PRO 96 HD2 -0.02 -0.05 -0.18 -0.04 3.68 3.38 2fjlA12 PRO 96 HD3 -0.02 0.06 0.09 -0.04 3.65 3.75 2fjlA12 ALA 97 H -0.02 0.33 -0.71 -0.55 8.40 7.45 2fjlA12 ALA 97 HA -0.03 0.08 0.26 -0.75 4.34 3.90 2fjlA12 ALA 97 HB3 -0.05 0.05 -0.06 -0.04 1.41 1.30 2fjlA12 CYS 98 H -0.01 0.25 0.07 -0.55 8.50 8.26 2fjlA12 CYS 98 HA -0.00 0.13 0.81 -0.75 4.58 4.77 2fjlA12 CYS 98 HB2 -0.00 0.09 0.06 -0.04 2.97 3.07 2fjlA12 CYS 98 HB3 0.03 -0.06 -0.12 -0.04 2.97 2.78 2fjlA12 GLN 99 H 0.03 0.85 0.24 -0.55 8.47 9.05 2fjlA12 GLN 99 HA 0.02 0.13 0.96 -0.75 4.36 4.72 2fjlA12 GLN 99 HB2 0.03 0.10 0.17 -0.04 2.15 2.41 2fjlA12 GLN 99 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2fjlA12 GLN 99 HG2 0.02 0.02 0.05 -0.04 2.40 2.44 2fjlA12 GLN 99 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.31 2fjlA12 GLN 99 HE21 0.03 0.09 0.00 -0.04 6.97 7.05 2fjlA12 GLN 99 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.62 2fjlA12 ILE 100 H 0.03 0.18 0.11 -0.55 8.25 8.02 2fjlA12 ILE 100 HA 0.13 0.06 0.46 -0.75 4.18 4.07 2fjlA12 ILE 100 HB 0.02 0.01 -0.03 -0.04 1.89 1.84 2fjlA12 ILE 100 HG12 0.01 0.08 -0.01 -0.04 1.49 1.53 2fjlA12 ILE 100 HG13 -0.05 0.03 -0.02 -0.04 1.21 1.13 2fjlA12 ILE 100 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.76 2fjlA12 ILE 100 HD13 0.08 0.01 -0.19 -0.04 0.88 0.74 2fjlA12 ALA 101 H 0.18 0.14 -0.05 -0.55 8.40 8.12 2fjlA12 ALA 101 HA 0.08 0.06 0.65 -0.75 4.34 4.38 2fjlA12 ALA 101 HB3 0.08 0.08 0.04 -0.04 1.41 1.57 2fjlA12 ILE 102 H 0.10 0.12 0.03 -0.55 8.25 7.95 2fjlA12 ILE 102 HA 0.22 -0.06 0.43 -0.75 4.18 4.02 2fjlA12 ILE 102 HB 0.09 0.04 0.02 -0.04 1.89 1.99 2fjlA12 ILE 102 HG12 0.14 -0.02 -0.04 -0.04 1.49 1.53 2fjlA12 ILE 102 HG13 0.07 -0.01 0.02 -0.04 1.21 1.25 2fjlA12 ILE 102 HG23 0.15 -0.00 -0.19 -0.04 0.93 0.84 2fjlA12 ILE 102 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 2fjlA12 ARG 103 H 0.13 0.22 0.07 -0.55 8.46 8.33 2fjlA12 ARG 103 HA 0.04 0.21 0.77 -0.75 4.34 4.60 2fjlA12 ARG 103 HB2 0.07 0.11 0.21 -0.04 1.90 2.24 2fjlA12 ARG 103 HB3 0.04 -0.01 -0.06 -0.04 1.80 1.73 2fjlA12 ARG 103 HG2 0.05 -0.03 -0.06 -0.04 1.67 1.59 2fjlA12 ARG 103 HG3 0.07 0.24 -0.60 -0.04 1.67 1.35 2fjlA12 ARG 103 HD2 0.09 0.17 0.03 -0.04 3.22 3.47 2fjlA12 ARG 103 HD3 0.09 -0.04 0.02 -0.04 3.22 3.25 2fjlA12 PRO 104 HA -0.21 0.25 0.40 -0.51 4.44 4.36 2fjlA12 PRO 104 HB2 -0.14 0.02 0.27 -0.04 2.28 2.39 2fjlA12 PRO 104 HB3 -0.11 -0.01 0.13 -0.04 2.02 1.99 2fjlA12 PRO 104 HG2 -0.04 0.05 0.03 -0.04 2.03 2.03 2fjlA12 PRO 104 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 2fjlA12 PRO 104 HD2 0.01 0.16 0.08 -0.04 3.68 3.89 2fjlA12 PRO 104 HD3 0.02 0.10 -0.05 -0.04 3.65 3.68 2fjlA12 GLU 105 H -0.03 0.59 -0.35 -0.55 8.60 8.27 2fjlA12 GLU 105 HA -0.05 -0.07 0.26 -0.75 4.29 3.68 2fjlA12 GLU 105 HB2 -0.04 0.01 -0.51 -0.04 2.09 1.52 2fjlA12 GLU 105 HB3 -0.01 0.01 0.15 -0.04 1.99 2.10 2fjlA12 GLU 105 HG2 -0.03 -0.08 0.03 -0.04 2.34 2.23 2fjlA12 GLU 105 HG3 -0.06 0.11 0.24 -0.04 2.34 2.58 2fjlA12 GLY 106 H 0.04 0.08 0.29 -0.55 8.43 8.29 2fjlA12 GLY 106 HA2 0.07 0.09 0.45 -0.51 4.01 4.11 2fjlA12 GLY 106 HA3 0.17 -0.07 0.47 -0.51 4.01 4.07 2fjlA12 LYS 107 H 0.31 0.21 0.18 -0.55 8.42 8.57 2fjlA12 LYS 107 HA 0.04 0.16 0.55 -0.75 4.32 4.31 2fjlA12 LYS 107 HB2 -0.21 0.01 -0.08 -0.04 1.87 1.55 2fjlA12 LYS 107 HB3 -0.12 -0.11 0.16 -0.04 1.79 1.68 2fjlA12 LYS 107 HG2 -0.11 0.01 -0.04 -0.04 1.46 1.28 2fjlA12 LYS 107 HG3 -0.03 0.35 -0.01 -0.04 1.46 1.72 2fjlA12 LYS 107 HD2 0.03 -0.24 -0.44 -0.04 1.69 0.99 2fjlA12 LYS 107 HD3 -0.11 0.03 -0.16 -0.04 1.68 1.40 2fjlA12 LYS 107 HE2 -0.01 0.31 -0.03 -0.04 2.99 3.22 2fjlA12 LYS 107 HE3 0.03 -0.09 -0.07 -0.04 2.99 2.82 2fjlA12 ASN 108 H -0.03 0.23 0.13 -0.55 8.53 8.31 2fjlA12 ASN 108 HA 0.03 0.07 0.33 -0.75 4.76 4.44 2fjlA12 ASN 108 HB2 -0.12 -0.02 -0.34 -0.04 2.88 2.36 2fjlA12 ASN 108 HB3 0.48 0.04 0.22 -0.04 2.79 3.49 2fjlA12 ASN 108 HD21 -0.48 0.01 0.02 -0.04 7.03 6.54 2fjlA12 ASN 108 HD22 -0.20 0.08 0.07 -0.04 7.74 7.65 2fjlA12 ASN 109 H 0.07 0.05 -0.34 -0.55 8.53 7.77 2fjlA12 ASN 109 HA 0.05 0.01 0.15 -0.75 4.76 4.22 2fjlA12 ASN 109 HB2 0.05 -0.06 -0.37 -0.04 2.88 2.46 2fjlA12 ASN 109 HB3 0.06 0.09 0.21 -0.04 2.79 3.11 2fjlA12 ASN 109 HD21 0.03 0.01 -0.04 -0.04 7.03 6.98 2fjlA12 ASN 109 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 2fjlA12 ARG 110 H 0.17 0.27 -0.53 -0.55 8.46 7.82 2fjlA12 ARG 110 HA 0.08 0.17 0.90 -0.75 4.34 4.73 2fjlA12 ARG 110 HB2 0.38 0.16 0.14 -0.04 1.90 2.54 2fjlA12 ARG 110 HB3 0.01 -0.13 -0.08 -0.04 1.80 1.56 2fjlA12 ARG 110 HG2 0.17 0.24 -0.34 -0.04 1.67 1.70 2fjlA12 ARG 110 HG3 -0.30 -0.05 -0.09 -0.04 1.67 1.18 2fjlA12 ARG 110 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2fjlA12 ARG 110 HD3 -0.10 0.02 -0.06 -0.04 3.22 3.04 2fjlA12 LEU 111 H 0.01 0.29 -0.04 -0.55 8.37 8.08 2fjlA12 LEU 111 HA -0.09 0.01 0.62 -0.75 4.35 4.14 2fjlA12 LEU 111 HB2 -0.40 0.01 0.04 -0.04 1.64 1.24 2fjlA12 LEU 111 HB3 -0.23 0.23 -0.12 -0.04 1.64 1.48 2fjlA12 LEU 111 HG -0.03 -0.03 -0.18 -0.04 1.64 1.36 2fjlA12 LEU 111 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.81 2fjlA12 LEU 111 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.61 2fjlA12 PHE 112 H 0.06 0.12 -0.72 -0.55 8.34 7.25 2fjlA12 PHE 112 HA 0.03 0.18 0.65 -0.75 4.62 4.72 2fjlA12 PHE 112 HB2 -0.04 -0.00 -0.01 -0.04 3.15 3.06 2fjlA12 PHE 112 HB3 -0.02 -0.04 0.14 -0.04 3.06 3.11 2fjlA12 PHE 112 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.16 2fjlA12 PHE 112 HE2 0.01 -0.00 -0.00 -0.04 7.38 7.34 2fjlA12 PHE 112 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 2fjlA12 VAL 113 H 0.07 0.38 0.08 -0.55 8.24 8.22 2fjlA12 VAL 113 HA -0.08 0.21 1.14 -0.75 4.13 4.64 2fjlA12 VAL 113 HB 0.14 -0.03 0.15 -0.04 2.12 2.34 2fjlA12 VAL 113 HG13 0.11 0.01 -0.22 -0.04 0.97 0.83 2fjlA12 VAL 113 HG23 0.05 -0.07 -0.26 -0.04 0.95 0.63 2fjlA12 PHE 114 H -0.33 0.48 0.31 -0.55 8.34 8.25 2fjlA12 PHE 114 HA 0.08 0.11 0.91 -0.75 4.62 4.97 2fjlA12 PHE 114 HB2 0.08 -0.04 -0.17 -0.04 3.15 2.99 2fjlA12 PHE 114 HB3 0.08 -0.06 -0.05 -0.04 3.06 2.99 2fjlA12 PHE 114 HD2 0.07 -0.02 -0.23 -0.04 7.28 7.07 2fjlA12 PHE 114 HE2 0.04 -0.03 -0.12 -0.04 7.38 7.24 2fjlA12 PHE 114 HZ 0.35 0.00 -0.14 -0.04 7.32 7.50 2fjlA12 SER 115 H 0.19 0.62 0.13 -0.55 8.46 8.85 2fjlA12 SER 115 HA 0.10 0.26 0.86 -0.75 4.49 4.95 2fjlA12 SER 115 HB2 0.08 -0.04 -0.08 -0.04 3.95 3.87 2fjlA12 SER 115 HB3 0.10 0.07 0.07 -0.04 3.93 4.12 2fjlA12 ILE 116 H 0.18 0.70 0.21 -0.55 8.25 8.79 2fjlA12 ILE 116 HA 0.16 0.19 0.70 -0.75 4.18 4.49 2fjlA12 ILE 116 HB 0.17 -0.10 -0.01 -0.04 1.89 1.91 2fjlA12 ILE 116 HG12 0.34 -0.07 -0.20 -0.04 1.49 1.52 2fjlA12 ILE 116 HG13 0.37 0.23 -0.01 -0.04 1.21 1.76 2fjlA12 ILE 116 HG23 0.10 0.01 -0.27 -0.04 0.93 0.73 2fjlA12 ILE 116 HD13 0.33 -0.00 -0.12 -0.04 0.88 1.05 2fjlA12 SER 117 H 0.09 0.36 0.09 -0.55 8.46 8.45 2fjlA12 SER 117 HA 0.13 -0.02 0.53 -0.75 4.49 4.38 2fjlA12 SER 117 HB2 0.08 0.11 -0.08 -0.04 3.95 4.02 2fjlA12 SER 117 HB3 0.08 -0.02 -0.12 -0.04 3.93 3.83 2fjlA12 MET 118 H 0.06 0.10 0.09 -0.55 8.47 8.16 2fjlA12 MET 118 HA -0.02 0.32 0.82 -0.75 4.52 4.89 2fjlA12 MET 118 HB2 -0.21 -0.16 0.18 -0.04 2.15 1.93 2fjlA12 MET 118 HB3 -0.14 0.09 0.01 -0.04 2.03 1.95 2fjlA12 MET 118 HG2 -0.09 0.35 0.04 -0.04 2.63 2.89 2fjlA12 MET 118 HG3 -0.06 -0.17 -0.06 -0.04 2.56 2.23 2fjlA12 MET 118 HE3 -0.18 0.03 -0.03 -0.04 2.10 1.88 2fjlA12 PRO 119 HA 0.00 0.09 0.44 -0.51 4.44 4.46 2fjlA12 PRO 119 HB2 -0.00 0.03 0.21 -0.04 2.28 2.47 2fjlA12 PRO 119 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2fjlA12 PRO 119 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.01 2fjlA12 PRO 119 HG3 -0.00 0.04 -0.02 -0.04 2.03 2.00 2fjlA12 PRO 119 HD2 -0.02 0.23 -0.07 -0.04 3.68 3.77 2fjlA12 PRO 119 HD3 0.00 0.24 0.16 -0.04 3.65 4.01 2fjlA12 SER 120 H -0.05 0.38 -0.35 -0.55 8.46 7.89 2fjlA12 SER 120 HA -0.03 0.05 0.29 -0.75 4.49 4.05 2fjlA12 SER 120 HB2 -0.03 0.26 0.18 -0.04 3.95 4.31 2fjlA12 SER 120 HB3 -0.06 -0.03 -0.17 -0.04 3.93 3.62 2fjlA12 VAL 121 H -0.05 0.12 0.14 -0.55 8.24 7.90 2fjlA12 VAL 121 HA -0.11 0.19 0.80 -0.75 4.13 4.26 2fjlA12 VAL 121 HB -0.37 -0.10 0.20 -0.04 2.12 1.81 2fjlA12 VAL 121 HG13 -0.63 -0.01 -0.04 -0.04 0.97 0.25 2fjlA12 VAL 121 HG23 -0.33 0.08 -0.19 -0.04 0.95 0.46 2fjlA12 ALA 122 H 0.02 0.26 0.29 -0.55 8.40 8.43 2fjlA12 ALA 122 HA 0.11 0.12 0.38 -0.75 4.34 4.20 2fjlA12 ALA 122 HB3 0.31 0.06 -0.04 -0.04 1.41 1.70 2fjlA12 GLN 123 H 0.19 0.17 0.10 -0.55 8.47 8.38 2fjlA12 GLN 123 HA 0.13 0.19 0.63 -0.75 4.36 4.56 2fjlA12 GLN 123 HB2 0.06 -0.01 0.19 -0.04 2.15 2.34 2fjlA12 GLN 123 HB3 0.05 0.06 0.19 -0.04 2.02 2.28 2fjlA12 GLN 123 HG2 0.05 0.05 0.02 -0.04 2.40 2.48 2fjlA12 GLN 123 HG3 0.08 -0.10 0.04 -0.04 2.39 2.36 2fjlA12 GLN 123 HE21 0.03 0.03 0.02 -0.04 6.97 7.00 2fjlA12 GLN 123 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 2fjlA12 TRP 124 H 0.45 0.29 -0.56 -0.55 7.97 7.60 2fjlA12 TRP 124 HA 0.02 0.11 0.44 -0.75 4.62 4.43 2fjlA12 TRP 124 HB2 0.02 -0.03 0.09 -0.04 3.23 3.27 2fjlA12 TRP 124 HB3 0.02 -0.03 0.04 -0.04 3.23 3.22 2fjlA12 TRP 124 HD1 0.02 -0.17 -0.24 -0.04 7.22 6.78 2fjlA12 TRP 124 HE1 0.02 0.04 -0.09 -0.04 10.20 10.12 2fjlA12 TRP 124 HE3 0.03 -0.01 -0.05 -0.04 7.59 7.52 2fjlA12 TRP 124 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 2fjlA12 TRP 124 HZ3 0.08 0.00 -0.04 -0.04 7.13 7.14 2fjlA12 TRP 124 HH2 0.05 -0.04 -0.01 -0.04 7.19 7.15 2fjlA12 SER 125 H 0.19 0.08 0.01 -0.55 8.46 8.20 2fjlA12 SER 125 HA 0.15 0.38 0.57 -0.75 4.49 4.83 2fjlA12 SER 125 HB2 0.03 -0.03 -0.16 -0.04 3.95 3.75 2fjlA12 SER 125 HB3 0.05 -0.07 -0.00 -0.04 3.93 3.87 2fjlA12 LEU 126 H 0.16 0.57 0.10 -0.55 8.37 8.66 2fjlA12 LEU 126 HA 0.13 0.12 0.67 -0.75 4.35 4.52 2fjlA12 LEU 126 HB2 0.16 -0.03 0.02 -0.04 1.64 1.75 2fjlA12 LEU 126 HB3 0.18 -0.07 0.15 -0.04 1.64 1.85 2fjlA12 LEU 126 HG 0.17 0.10 -0.08 -0.04 1.64 1.79 2fjlA12 LEU 126 HD13 0.07 0.00 -0.08 -0.04 0.93 0.89 2fjlA12 LEU 126 HD23 0.14 0.00 -0.12 -0.04 0.89 0.87 2fjlA12 ASP 127 H 0.07 0.28 0.22 -0.55 8.40 8.42 2fjlA12 ASP 127 HA 0.02 0.10 0.59 -0.75 4.63 4.59 2fjlA12 ASP 127 HB2 0.07 0.00 0.12 -0.04 2.71 2.86 2fjlA12 ASP 127 HB3 0.18 -0.02 -0.11 -0.04 2.70 2.71 2fjlA12 VAL 128 H -0.31 0.47 0.26 -0.55 8.24 8.11 2fjlA12 VAL 128 HA -0.25 0.31 0.72 -0.75 4.13 4.17 2fjlA12 VAL 128 HB -1.34 -0.02 -0.04 -0.04 2.12 0.68 2fjlA12 VAL 128 HG13 -0.47 0.02 -0.02 -0.04 0.97 0.46 2fjlA12 VAL 128 HG23 -0.09 0.06 -0.40 -0.04 0.95 0.48 2fjlA12 ALA 129 H -0.51 0.36 0.20 -0.55 8.40 7.90 2fjlA12 ALA 129 HA -0.32 0.01 0.68 -0.75 4.34 3.95 2fjlA12 ALA 129 HB3 -0.46 0.07 -0.03 -0.04 1.41 0.96 2fjlA12 ALA 130 H -0.19 0.18 0.14 -0.55 8.40 7.98 2fjlA12 ALA 130 HA -0.48 0.14 0.85 -0.75 4.34 4.11 2fjlA12 ALA 130 HB3 -0.43 -0.00 -0.05 -0.04 1.41 0.89 2fjlA12 ASP 131 H -0.32 0.20 0.18 -0.55 8.40 7.90 2fjlA12 ASP 131 HA -0.07 0.13 0.36 -0.75 4.63 4.29 2fjlA12 ASP 131 HB2 -0.09 0.07 0.17 -0.04 2.71 2.82 2fjlA12 ASP 131 HB3 -0.11 -0.05 0.08 -0.04 2.70 2.59 2fjlA12 SER 132 H -0.16 0.02 -0.28 -0.55 8.46 7.49 2fjlA12 SER 132 HA -0.12 0.22 0.81 -0.75 4.49 4.64 2fjlA12 SER 132 HB2 -0.09 0.01 0.16 -0.04 3.95 3.99 2fjlA12 SER 132 HB3 -0.07 -0.17 0.08 -0.04 3.93 3.73 2fjlA12 GLN 133 H -0.23 0.32 0.19 -0.55 8.47 8.20 2fjlA12 GLN 133 HA -0.42 0.13 0.34 -0.75 4.36 3.66 2fjlA12 GLN 133 HB2 -0.35 -0.00 0.16 -0.04 2.15 1.92 2fjlA12 GLN 133 HB3 -0.41 0.04 0.00 -0.04 2.02 1.61 2fjlA12 GLN 133 HG2 -1.54 0.04 0.04 -0.04 2.40 0.90 2fjlA12 GLN 133 HG3 -2.19 0.01 0.07 -0.04 2.39 0.24 2fjlA12 GLN 133 HE21 -0.26 -0.03 0.07 -0.04 6.97 6.71 2fjlA12 GLN 133 HE22 -0.13 0.05 0.07 -0.04 7.69 7.64 2fjlA12 GLU 134 H -0.12 0.03 -0.53 -0.55 8.60 7.43 2fjlA12 GLU 134 HA -0.04 0.16 0.52 -0.75 4.29 4.17 2fjlA12 GLU 134 HB2 -0.05 0.04 0.05 -0.04 2.09 2.10 2fjlA12 GLU 134 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 2fjlA12 GLU 134 HG2 0.00 0.03 -0.12 -0.04 2.34 2.20 2fjlA12 GLU 134 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.32 2fjlA12 GLU 135 H -0.05 0.10 -0.08 -0.55 8.60 8.02 2fjlA12 GLU 135 HA 0.12 0.11 0.40 -0.75 4.29 4.16 2fjlA12 GLU 135 HB2 -0.09 -0.03 0.17 -0.04 2.09 2.10 2fjlA12 GLU 135 HB3 -0.12 0.01 -0.03 -0.04 1.99 1.80 2fjlA12 GLU 135 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 2fjlA12 GLU 135 HG3 0.15 0.06 0.03 -0.04 2.34 2.54 2fjlA12 LEU 136 H -0.07 0.52 -0.34 -0.55 8.37 7.93 2fjlA12 LEU 136 HA 0.04 0.03 0.44 -0.75 4.35 4.10 2fjlA12 LEU 136 HB2 -0.05 0.02 0.08 -0.04 1.64 1.65 2fjlA12 LEU 136 HB3 -0.04 0.12 0.11 -0.04 1.64 1.79 2fjlA12 LEU 136 HG 0.29 -0.05 -0.19 -0.04 1.64 1.64 2fjlA12 LEU 136 HD13 0.19 0.00 0.05 -0.04 0.93 1.13 2fjlA12 LEU 136 HD23 0.24 -0.01 -0.14 -0.04 0.89 0.93 2fjlA12 GLN 137 H 0.01 0.46 -0.11 -0.55 8.47 8.27 2fjlA12 GLN 137 HA 0.03 0.04 0.45 -0.75 4.36 4.13 2fjlA12 GLN 137 HB2 0.00 0.15 0.24 -0.04 2.15 2.49 2fjlA12 GLN 137 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 2fjlA12 GLN 137 HG2 0.04 0.01 0.03 -0.04 2.40 2.44 2fjlA12 GLN 137 HG3 0.05 -0.02 0.04 -0.04 2.39 2.42 2fjlA12 GLN 137 HE21 0.11 0.01 -0.04 -0.04 6.97 7.01 2fjlA12 GLN 137 HE22 0.21 -0.02 -0.08 -0.04 7.69 7.76 2fjlA12 ASP 138 H 0.06 0.57 -0.21 -0.55 8.40 8.27 2fjlA12 ASP 138 HA 0.03 0.05 0.43 -0.75 4.63 4.38 2fjlA12 ASP 138 HB2 0.11 0.09 0.15 -0.04 2.71 3.02 2fjlA12 ASP 138 HB3 0.08 -0.01 -0.06 -0.04 2.70 2.68 2fjlA12 TRP 139 H 0.27 0.38 -0.43 -0.55 7.97 7.65 2fjlA12 TRP 139 HA -0.07 0.03 0.39 -0.75 4.62 4.21 2fjlA12 TRP 139 HB2 -0.06 0.15 0.26 -0.04 3.23 3.54 2fjlA12 TRP 139 HB3 -0.24 -0.03 -0.08 -0.04 3.23 2.84 2fjlA12 TRP 139 HD1 -0.01 0.06 0.03 -0.04 7.22 7.26 2fjlA12 TRP 139 HE1 0.00 -0.04 -0.11 -0.04 10.20 10.01 2fjlA12 TRP 139 HE3 0.28 0.02 -0.13 -0.04 7.59 7.73 2fjlA12 TRP 139 HZ2 0.03 -0.08 -0.14 -0.04 7.44 7.21 2fjlA12 TRP 139 HZ3 0.29 0.05 -0.13 -0.04 7.13 7.30 2fjlA12 TRP 139 HH2 0.21 0.00 -0.12 -0.04 7.19 7.24 2fjlA12 VAL 140 H -0.07 0.47 -0.18 -0.55 8.24 7.92 2fjlA12 VAL 140 HA -0.28 0.03 0.37 -0.75 4.13 3.50 2fjlA12 VAL 140 HB -0.08 0.11 0.09 -0.04 2.12 2.19 2fjlA12 VAL 140 HG13 -0.08 -0.02 -0.10 -0.04 0.97 0.74 2fjlA12 VAL 140 HG23 -0.39 -0.02 0.01 -0.04 0.95 0.51 2fjlA12 LYS 141 H -0.04 0.48 -0.23 -0.55 8.42 8.08 2fjlA12 LYS 141 HA -0.03 0.03 0.37 -0.75 4.32 3.94 2fjlA12 LYS 141 HB2 -0.01 0.14 0.18 -0.04 1.87 2.14 2fjlA12 LYS 141 HB3 -0.02 0.00 -0.04 -0.04 1.79 1.68 2fjlA12 LYS 141 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.41 2fjlA12 LYS 141 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 2fjlA12 LYS 141 HD2 0.00 0.17 -0.06 -0.04 1.69 1.76 2fjlA12 LYS 141 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 2fjlA12 LYS 141 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 2fjlA12 LYS 141 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2fjlA12 LYS 142 H -0.08 0.39 -0.48 -0.55 8.42 7.70 2fjlA12 LYS 142 HA -0.08 0.05 0.50 -0.75 4.32 4.03 2fjlA12 LYS 142 HB2 -0.15 0.21 0.15 -0.04 1.87 2.04 2fjlA12 LYS 142 HB3 -0.24 0.04 0.07 -0.04 1.79 1.62 2fjlA12 LYS 142 HG2 -0.18 -0.02 -0.10 -0.04 1.46 1.11 2fjlA12 LYS 142 HG3 -0.11 -0.03 0.02 -0.04 1.46 1.30 2fjlA12 LYS 142 HD2 -0.14 0.03 -0.06 -0.04 1.69 1.48 2fjlA12 LYS 142 HD3 -0.22 -0.03 -0.13 -0.04 1.68 1.25 2fjlA12 LYS 142 HE2 -0.09 0.11 -0.06 -0.04 2.99 2.91 2fjlA12 LYS 142 HE3 -0.09 -0.01 -0.05 -0.04 2.99 2.80 2fjlA12 ILE 143 H -0.13 0.58 -0.01 -0.55 8.25 8.15 2fjlA12 ILE 143 HA -0.09 0.03 0.35 -0.75 4.18 3.73 2fjlA12 ILE 143 HB -0.07 0.09 0.09 -0.04 1.89 1.96 2fjlA12 ILE 143 HG12 -0.08 -0.03 0.00 -0.04 1.49 1.34 2fjlA12 ILE 143 HG13 -0.14 0.29 0.10 -0.04 1.21 1.43 2fjlA12 ILE 143 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2fjlA12 ILE 143 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.74 2fjlA12 ARG 144 H -0.06 0.32 -0.63 -0.55 8.46 7.54 2fjlA12 ARG 144 HA -0.03 0.08 0.59 -0.75 4.34 4.23 2fjlA12 ARG 144 HB2 -0.03 0.11 0.13 -0.04 1.90 2.07 2fjlA12 ARG 144 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 2fjlA12 ARG 144 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.62 2fjlA12 ARG 144 HG3 -0.03 0.10 0.01 -0.04 1.67 1.71 2fjlA12 ARG 144 HD2 -0.01 -0.07 -0.09 -0.04 3.22 3.00 2fjlA12 ARG 144 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2fjlA12 GLU 145 H -0.05 0.38 -0.08 -0.55 8.60 8.31 2fjlA12 GLU 145 HA -0.03 0.06 0.59 -0.75 4.29 4.15 2fjlA12 GLU 145 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 2fjlA12 GLU 145 HB3 -0.04 0.15 0.19 -0.04 1.99 2.25 2fjlA12 GLU 145 HG2 -0.06 0.13 0.23 -0.04 2.34 2.59 2fjlA12 GLU 145 HG3 -0.05 0.00 -0.30 -0.04 2.34 1.96 2fjlA12 VAL 146 H -0.05 0.67 -0.06 -0.55 8.24 8.25 2fjlA12 VAL 146 HA -0.04 0.15 0.56 -0.75 4.13 4.05 2fjlA12 VAL 146 HB -0.07 -0.07 -0.01 -0.04 2.12 1.93 2fjlA12 VAL 146 HG13 -0.07 0.04 -0.06 -0.04 0.97 0.84 2fjlA12 VAL 146 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.87 2fjlA12 ALA 147 H -0.04 0.24 -0.32 -0.55 8.40 7.75 2fjlA12 ALA 147 HA -0.02 0.03 0.41 -0.75 4.34 4.00 2fjlA12 ALA 147 HB3 -0.02 0.02 0.23 -0.04 1.41 1.59 2fjlA12 GLN 148 H -0.02 0.34 -0.32 -0.55 8.47 7.93 2fjlA12 GLN 148 HA -0.01 0.04 0.48 -0.75 4.36 4.12 2fjlA12 GLN 148 HB2 -0.02 0.29 0.22 -0.04 2.15 2.60 2fjlA12 GLN 148 HB3 -0.02 0.03 0.01 -0.04 2.02 2.00 2fjlA12 GLN 148 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.38 2fjlA12 GLN 148 HG3 -0.01 -0.02 0.12 -0.04 2.39 2.44 2fjlA12 GLN 148 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.93 2fjlA12 GLN 148 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.62 2fjlA12 THR 149 H -0.02 0.15 -0.88 -0.55 8.28 6.98 2fjlA12 THR 149 HA -0.01 0.10 0.84 -0.75 4.39 4.57 2fjlA12 THR 149 HB -0.02 -0.05 -0.01 -0.04 4.32 4.21 2fjlA12 THR 149 HG23 -0.03 0.00 0.05 -0.04 1.22 1.21 2fjlA12 ALA 150 H -0.02 0.17 -0.45 -0.55 8.40 7.56 2fjlA12 ALA 150 HA -0.02 0.01 0.19 -0.75 4.34 3.77 2fjlA12 ALA 150 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.31