============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 11 0.840 18.132 -0.757 -3.248 -99.200 -91.000 PHE 18 1.000 6.425 3.681 3.036 -99.200 -91.000 HIS 29 0.900 -3.825 -3.899 -16.953 -99.200 -91.000 TYR 38 0.840 11.160 5.345 3.330 -99.200 -91.000 PHE 49 1.000 0.280 -2.119 -1.048 -99.200 -91.000 HIS 58 0.900 -3.599 -14.692 8.326 -99.200 -91.000 PHE 85 1.000 -12.061 -6.499 -7.092 -99.200 -91.000 TYR 89 0.840 -10.604 -1.745 6.479 -99.200 -91.000 TRP 103 1.040 -9.796 -0.155 -3.428 -99.200 -91.000 TRP6 103 1.020 -10.194 2.207 -3.500 -99.200 -91.000 PHE 104 1.000 -10.026 -6.013 -0.639 -99.200 -91.000 HIS 112 0.900 -27.684 -9.020 -9.692 -99.200 -91.000 HIS 113 0.900 -24.366 -14.289 -14.831 -99.200 -91.000 HIS 114 0.900 -24.244 -19.431 -8.559 -99.200 -91.000 HIS 115 0.900 -21.328 -18.139 -15.569 -99.200 -91.000 HIS 116 0.900 -21.171 -27.429 -13.465 -99.200 -91.000 HIS 117 0.900 -25.908 -28.915 -14.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsfA14 MET 1 HA 0.01 -0.07 0.17 -0.75 4.52 3.88 2jsfA14 MET 1 HB2 -0.02 0.00 0.03 -0.04 2.15 2.13 2jsfA14 MET 1 HB3 -0.00 0.01 0.06 -0.04 2.03 2.06 2jsfA14 MET 1 HG2 0.01 0.03 -0.10 -0.04 2.63 2.52 2jsfA14 MET 1 HG3 0.01 -0.10 -0.31 -0.04 2.56 2.12 2jsfA14 MET 1 HE3 0.02 0.02 -0.04 -0.04 2.10 2.06 2jsfA14 ASP 2 H 0.01 0.14 0.07 -0.55 8.40 8.08 2jsfA14 ASP 2 HA 0.01 0.11 0.44 -0.75 4.63 4.44 2jsfA14 ASP 2 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 2jsfA14 ASP 2 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 2jsfA14 LYS 3 H 0.02 0.00 -0.48 -0.55 8.42 7.41 2jsfA14 LYS 3 HA 0.01 0.08 0.48 -0.75 4.32 4.14 2jsfA14 LYS 3 HB2 0.02 -0.02 0.08 -0.04 1.87 1.92 2jsfA14 LYS 3 HB3 0.02 0.06 0.11 -0.04 1.79 1.93 2jsfA14 LYS 3 HG2 0.02 0.04 -0.01 -0.04 1.46 1.46 2jsfA14 LYS 3 HG3 0.02 -0.14 -0.05 -0.04 1.46 1.25 2jsfA14 LYS 3 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 2jsfA14 LYS 3 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2jsfA14 LYS 3 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 2jsfA14 LYS 3 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2jsfA14 LEU 4 H 0.01 0.47 -0.09 -0.55 8.37 8.21 2jsfA14 LEU 4 HA 0.01 0.01 0.24 -0.75 4.35 3.85 2jsfA14 LEU 4 HB2 0.01 -0.10 0.07 -0.04 1.64 1.58 2jsfA14 LEU 4 HB3 0.01 0.08 0.11 -0.04 1.64 1.79 2jsfA14 LEU 4 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 2jsfA14 LEU 4 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 2jsfA14 LEU 4 HD23 0.01 0.01 0.05 -0.04 0.89 0.91 2jsfA14 GLN 5 H 0.01 0.01 0.09 -0.55 8.47 8.02 2jsfA14 GLN 5 HA 0.00 0.05 0.32 -0.75 4.36 3.99 2jsfA14 GLN 5 HB2 0.01 0.31 -0.68 -0.04 2.15 1.75 2jsfA14 GLN 5 HB3 0.01 -0.09 0.14 -0.04 2.02 2.04 2jsfA14 GLN 5 HG2 0.01 -0.09 0.07 -0.04 2.40 2.35 2jsfA14 GLN 5 HG3 0.01 0.04 0.18 -0.04 2.39 2.57 2jsfA14 GLN 5 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 2jsfA14 GLN 5 HE22 0.01 -0.07 0.01 -0.04 7.69 7.60 2jsfA14 LEU 6 H 0.00 0.09 0.15 -0.55 8.37 8.07 2jsfA14 LEU 6 HA -0.00 0.17 0.78 -0.75 4.35 4.54 2jsfA14 LEU 6 HB2 0.00 -0.04 0.07 -0.04 1.64 1.64 2jsfA14 LEU 6 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.51 2jsfA14 LEU 6 HG -0.00 0.05 0.04 -0.04 1.64 1.69 2jsfA14 LEU 6 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 2jsfA14 LEU 6 HD23 -0.01 -0.06 -0.07 -0.04 0.89 0.71 2jsfA14 LYS 7 H -0.01 0.09 0.21 -0.55 8.42 8.16 2jsfA14 LYS 7 HA -0.01 0.24 0.87 -0.75 4.32 4.67 2jsfA14 LYS 7 HB2 -0.01 0.05 -0.01 -0.04 1.87 1.86 2jsfA14 LYS 7 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.83 2jsfA14 LYS 7 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.37 2jsfA14 LYS 7 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 2jsfA14 LYS 7 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 2jsfA14 LYS 7 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 2jsfA14 LYS 7 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2jsfA14 LYS 7 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 2jsfA14 GLY 8 H -0.01 -0.01 0.15 -0.55 8.43 8.01 2jsfA14 GLY 8 HA2 -0.02 0.14 0.61 -0.51 4.01 4.23 2jsfA14 GLY 8 HA3 -0.02 0.04 0.37 -0.51 4.01 3.89 2jsfA14 MET 9 H -0.01 -0.11 -0.78 -0.55 8.47 7.02 2jsfA14 MET 9 HA -0.01 -0.03 0.20 -0.75 4.52 3.93 2jsfA14 MET 9 HB2 -0.03 0.05 -0.77 -0.04 2.15 1.36 2jsfA14 MET 9 HB3 -0.03 0.08 0.03 -0.04 2.03 2.07 2jsfA14 MET 9 HG2 -0.01 0.01 -0.08 -0.04 2.63 2.50 2jsfA14 MET 9 HG3 -0.02 0.01 -0.05 -0.04 2.56 2.46 2jsfA14 MET 9 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 2jsfA14 SER 10 H 0.00 0.17 0.14 -0.55 8.46 8.22 2jsfA14 SER 10 HA 0.02 0.26 0.80 -0.75 4.49 4.82 2jsfA14 SER 10 HB2 0.02 -0.05 -0.14 -0.04 3.95 3.74 2jsfA14 SER 10 HB3 0.05 -0.06 -0.14 -0.04 3.93 3.73 2jsfA14 TYR 11 H 0.15 0.05 0.15 -0.55 8.29 8.09 2jsfA14 TYR 11 HA 0.00 0.21 0.69 -0.75 4.56 4.71 2jsfA14 TYR 11 HB2 -0.01 0.08 0.09 -0.04 3.06 3.18 2jsfA14 TYR 11 HB3 -0.00 -0.41 0.30 -0.04 2.98 2.82 2jsfA14 TYR 11 HD2 0.00 -0.02 -0.14 -0.04 7.15 6.96 2jsfA14 TYR 11 HE2 0.01 -0.05 -0.02 -0.04 6.85 6.75 2jsfA14 SER 12 H 0.14 -0.28 0.28 -0.55 8.46 8.04 2jsfA14 SER 12 HA 0.09 0.26 0.79 -0.75 4.49 4.88 2jsfA14 SER 12 HB2 -0.03 0.10 -0.14 -0.04 3.95 3.83 2jsfA14 SER 12 HB3 -0.03 -0.07 -0.04 -0.04 3.93 3.75 2jsfA14 MET 13 H 0.05 -0.24 0.13 -0.55 8.47 7.86 2jsfA14 MET 13 HA 0.02 -0.01 0.21 -0.75 4.52 3.99 2jsfA14 MET 13 HB2 0.03 -0.04 -0.13 -0.04 2.15 1.97 2jsfA14 MET 13 HB3 0.04 0.21 -0.52 -0.04 2.03 1.71 2jsfA14 MET 13 HG2 0.04 0.02 0.05 -0.04 2.63 2.70 2jsfA14 MET 13 HG3 0.03 0.04 -0.28 -0.04 2.56 2.31 2jsfA14 MET 13 HE3 0.02 -0.00 -0.07 -0.04 2.10 2.01 2jsfA14 CYS 14 H -0.04 0.28 -0.07 -0.55 8.50 8.12 2jsfA14 CYS 14 HA 0.02 0.03 0.29 -0.75 4.58 4.17 2jsfA14 CYS 14 HB2 -0.09 0.13 0.27 -0.04 2.97 3.25 2jsfA14 CYS 14 HB3 -0.94 -0.09 -0.04 -0.04 2.97 1.86 2jsfA14 THR 15 H 0.12 0.23 0.36 -0.55 8.28 8.44 2jsfA14 THR 15 HA 0.12 0.05 0.51 -0.75 4.39 4.32 2jsfA14 THR 15 HB 0.07 -0.03 0.11 -0.04 4.32 4.43 2jsfA14 THR 15 HG23 0.05 0.05 0.05 -0.04 1.22 1.33 2jsfA14 GLY 16 H 0.28 -0.03 -0.22 -0.55 8.43 7.92 2jsfA14 GLY 16 HA2 0.07 0.05 0.43 -0.51 4.01 4.05 2jsfA14 GLY 16 HA3 0.08 -0.22 0.42 -0.51 4.01 3.79 2jsfA14 LYS 17 H -0.02 0.49 0.11 -0.55 8.42 8.45 2jsfA14 LYS 17 HA 0.23 0.20 0.73 -0.75 4.32 4.73 2jsfA14 LYS 17 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 2jsfA14 LYS 17 HB3 0.03 -0.08 0.05 -0.04 1.79 1.74 2jsfA14 LYS 17 HG2 0.06 0.04 0.18 -0.04 1.46 1.69 2jsfA14 LYS 17 HG3 0.10 0.23 0.12 -0.04 1.46 1.86 2jsfA14 LYS 17 HD2 0.01 -0.13 0.00 -0.04 1.69 1.53 2jsfA14 LYS 17 HD3 0.03 -0.09 -0.00 -0.04 1.68 1.57 2jsfA14 LYS 17 HE2 0.06 0.52 -0.03 -0.04 2.99 3.49 2jsfA14 LYS 17 HE3 0.02 -0.23 -0.15 -0.04 2.99 2.59 2jsfA14 PHE 18 H 0.27 0.40 0.10 -0.55 8.34 8.56 2jsfA14 PHE 18 HA 0.13 0.14 0.96 -0.75 4.62 5.09 2jsfA14 PHE 18 HB2 0.04 0.04 -0.14 -0.04 3.15 3.05 2jsfA14 PHE 18 HB3 0.05 -0.06 -0.24 -0.04 3.06 2.78 2jsfA14 PHE 18 HD2 0.07 -0.05 -0.45 -0.04 7.28 6.81 2jsfA14 PHE 18 HE2 -0.06 0.11 -0.22 -0.04 7.38 7.17 2jsfA14 PHE 18 HZ -0.41 0.06 -0.01 -0.04 7.32 6.91 2jsfA14 LYS 19 H 0.08 0.69 0.22 -0.55 8.42 8.86 2jsfA14 LYS 19 HA 0.07 0.17 0.86 -0.75 4.32 4.67 2jsfA14 LYS 19 HB2 0.01 0.02 -0.03 -0.04 1.87 1.83 2jsfA14 LYS 19 HB3 0.02 -0.02 0.13 -0.04 1.79 1.88 2jsfA14 LYS 19 HG2 0.03 0.18 -0.30 -0.04 1.46 1.34 2jsfA14 LYS 19 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 2jsfA14 LYS 19 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2jsfA14 LYS 19 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 2jsfA14 LYS 19 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 2jsfA14 LYS 19 HE3 0.02 0.07 -0.20 -0.04 2.99 2.84 2jsfA14 VAL 20 H 0.06 0.18 0.11 -0.55 8.24 8.05 2jsfA14 VAL 20 HA 0.07 -0.03 0.37 -0.75 4.13 3.79 2jsfA14 VAL 20 HB 0.04 0.02 0.07 -0.04 2.12 2.21 2jsfA14 VAL 20 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 2jsfA14 VAL 20 HG23 0.05 0.02 0.02 -0.04 0.95 0.99 2jsfA14 VAL 21 H 0.05 0.68 0.76 -0.55 8.24 9.18 2jsfA14 VAL 21 HA 0.03 0.12 0.75 -0.75 4.13 4.27 2jsfA14 VAL 21 HB 0.04 0.06 -0.45 -0.04 2.12 1.72 2jsfA14 VAL 21 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 2jsfA14 VAL 21 HG23 0.04 0.08 -0.39 -0.04 0.95 0.64 2jsfA14 LYS 22 H 0.03 0.50 0.32 -0.55 8.42 8.71 2jsfA14 LYS 22 HA 0.02 0.05 0.61 -0.75 4.32 4.25 2jsfA14 LYS 22 HB2 0.02 0.11 -0.13 -0.04 1.87 1.82 2jsfA14 LYS 22 HB3 0.01 -0.11 0.05 -0.04 1.79 1.70 2jsfA14 LYS 22 HG2 0.01 0.18 -0.16 -0.04 1.46 1.46 2jsfA14 LYS 22 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 2jsfA14 LYS 22 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.52 2jsfA14 LYS 22 HD3 -0.00 0.09 -0.09 -0.04 1.68 1.64 2jsfA14 LYS 22 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 2jsfA14 LYS 22 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2jsfA14 GLU 23 H 0.03 0.11 0.09 -0.55 8.60 8.28 2jsfA14 GLU 23 HA 0.01 -0.01 0.35 -0.75 4.29 3.89 2jsfA14 GLU 23 HB2 0.05 -0.02 0.15 -0.04 2.09 2.23 2jsfA14 GLU 23 HB3 0.06 0.08 -0.02 -0.04 1.99 2.07 2jsfA14 GLU 23 HG2 0.14 0.04 0.05 -0.04 2.34 2.52 2jsfA14 GLU 23 HG3 0.07 -0.15 0.16 -0.04 2.34 2.38 2jsfA14 ILE 24 H -0.10 0.03 0.16 -0.55 8.25 7.79 2jsfA14 ILE 24 HA -0.23 0.23 0.53 -0.75 4.18 3.96 2jsfA14 ILE 24 HB -0.54 -0.05 0.12 -0.04 1.89 1.39 2jsfA14 ILE 24 HG12 -0.19 -0.04 -0.02 -0.04 1.49 1.19 2jsfA14 ILE 24 HG13 -0.41 -0.03 -0.09 -0.04 1.21 0.63 2jsfA14 ILE 24 HG23 -1.90 -0.02 -0.26 -0.04 0.93 -1.30 2jsfA14 ILE 24 HD13 -0.23 0.01 -0.39 -0.04 0.88 0.23 2jsfA14 ALA 25 H -0.18 0.98 0.54 -0.55 8.40 9.21 2jsfA14 ALA 25 HA 0.04 0.18 0.86 -0.75 4.34 4.67 2jsfA14 ALA 25 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2jsfA14 GLU 26 H 0.14 0.18 0.17 -0.55 8.60 8.55 2jsfA14 GLU 26 HA 0.12 0.22 1.19 -0.75 4.29 5.07 2jsfA14 GLU 26 HB2 0.24 0.11 0.03 -0.04 2.09 2.43 2jsfA14 GLU 26 HB3 0.55 0.00 -0.02 -0.04 1.99 2.48 2jsfA14 GLU 26 HG2 0.15 -0.06 0.24 -0.04 2.34 2.62 2jsfA14 GLU 26 HG3 0.16 0.03 0.02 -0.04 2.34 2.51 2jsfA14 THR 27 H 0.08 0.80 0.20 -0.55 8.28 8.81 2jsfA14 THR 27 HA 0.05 0.16 0.63 -0.75 4.39 4.47 2jsfA14 THR 27 HB 0.07 0.00 0.07 -0.04 4.32 4.41 2jsfA14 THR 27 HG23 0.02 -0.01 -0.35 -0.04 1.22 0.84 2jsfA14 GLN 28 H 0.01 0.17 0.15 -0.55 8.47 8.25 2jsfA14 GLN 28 HA -0.00 0.18 0.48 -0.75 4.36 4.26 2jsfA14 GLN 28 HB2 -0.10 0.05 0.08 -0.04 2.15 2.14 2jsfA14 GLN 28 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 2jsfA14 GLN 28 HG2 -0.06 0.01 0.10 -0.04 2.40 2.41 2jsfA14 GLN 28 HG3 -0.19 -0.11 0.04 -0.04 2.39 2.09 2jsfA14 GLN 28 HE21 -0.06 0.00 0.01 -0.04 6.97 6.88 2jsfA14 GLN 28 HE22 -0.09 0.02 -0.01 -0.04 7.69 7.56 2jsfA14 HIS 29 H 0.08 -0.02 -0.26 -0.55 8.41 7.67 2jsfA14 HIS 29 HA 0.02 0.16 0.47 -0.75 4.63 4.53 2jsfA14 HIS 29 HB2 0.01 -0.11 0.03 -0.04 3.26 3.15 2jsfA14 HIS 29 HB3 0.01 0.06 0.01 -0.04 3.20 3.24 2jsfA14 HIS 29 HD2 0.01 0.05 0.03 -0.04 6.97 7.02 2jsfA14 HIS 29 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2jsfA14 GLY 30 H 0.11 0.21 -0.69 -0.55 8.43 7.52 2jsfA14 GLY 30 HA2 0.18 0.05 0.24 -0.51 4.01 3.98 2jsfA14 GLY 30 HA3 0.18 0.16 0.66 -0.51 4.01 4.50 2jsfA14 THR 31 H 0.12 -0.19 -0.24 -0.55 8.28 7.42 2jsfA14 THR 31 HA 0.01 0.36 0.82 -0.75 4.39 4.84 2jsfA14 THR 31 HB -0.01 -0.06 -0.16 -0.04 4.32 4.05 2jsfA14 THR 31 HG23 -0.04 -0.02 -0.57 -0.04 1.22 0.55 2jsfA14 ILE 32 H -0.06 0.53 0.46 -0.55 8.25 8.63 2jsfA14 ILE 32 HA -0.05 0.22 1.23 -0.75 4.18 4.83 2jsfA14 ILE 32 HB -0.43 -0.08 0.01 -0.04 1.89 1.36 2jsfA14 ILE 32 HG12 0.09 0.10 -0.24 -0.04 1.49 1.40 2jsfA14 ILE 32 HG13 -0.09 0.27 0.24 -0.04 1.21 1.58 2jsfA14 ILE 32 HG23 -0.91 0.05 -0.15 -0.04 0.93 -0.12 2jsfA14 ILE 32 HD13 -0.34 -0.02 -0.04 -0.04 0.88 0.44 2jsfA14 VAL 33 H -0.13 1.17 0.40 -0.55 8.24 9.13 2jsfA14 VAL 33 HA -0.10 0.32 0.77 -0.75 4.13 4.38 2jsfA14 VAL 33 HB -0.05 -0.02 0.04 -0.04 2.12 2.06 2jsfA14 VAL 33 HG13 -0.03 -0.01 -0.26 -0.04 0.97 0.63 2jsfA14 VAL 33 HG23 -0.03 -0.03 -0.31 -0.04 0.95 0.54 2jsfA14 ILE 34 H -0.06 0.27 0.29 -0.55 8.25 8.20 2jsfA14 ILE 34 HA -0.06 0.26 0.90 -0.75 4.18 4.53 2jsfA14 ILE 34 HB 0.03 0.05 -0.02 -0.04 1.89 1.92 2jsfA14 ILE 34 HG12 -0.08 0.01 -0.04 -0.04 1.49 1.34 2jsfA14 ILE 34 HG13 -0.00 -0.01 -0.15 -0.04 1.21 1.01 2jsfA14 ILE 34 HG23 0.11 -0.05 -0.05 -0.04 0.93 0.90 2jsfA14 ILE 34 HD13 0.02 0.02 -0.29 -0.04 0.88 0.59 2jsfA14 ARG 35 H -0.01 0.51 0.12 -0.55 8.46 8.53 2jsfA14 ARG 35 HA 0.02 0.40 0.95 -0.75 4.34 4.96 2jsfA14 ARG 35 HB2 0.01 -0.01 -0.10 -0.04 1.90 1.75 2jsfA14 ARG 35 HB3 0.01 0.06 0.09 -0.04 1.80 1.91 2jsfA14 ARG 35 HG2 0.02 -0.20 -0.15 -0.04 1.67 1.31 2jsfA14 ARG 35 HG3 0.03 0.09 -0.27 -0.04 1.67 1.48 2jsfA14 ARG 35 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.06 2jsfA14 ARG 35 HD3 0.02 0.06 -0.22 -0.04 3.22 3.04 2jsfA14 VAL 36 H 0.08 0.81 0.30 -0.55 8.24 8.88 2jsfA14 VAL 36 HA 0.08 -0.04 1.06 -0.75 4.13 4.47 2jsfA14 VAL 36 HB 0.17 0.04 -0.41 -0.04 2.12 1.87 2jsfA14 VAL 36 HG13 0.08 0.03 -0.47 -0.04 0.97 0.57 2jsfA14 VAL 36 HG23 0.33 0.01 -0.30 -0.04 0.95 0.95 2jsfA14 GLN 37 H 0.13 0.49 0.19 -0.55 8.47 8.73 2jsfA14 GLN 37 HA 0.07 0.07 0.72 -0.75 4.36 4.46 2jsfA14 GLN 37 HB2 0.03 0.03 -0.22 -0.04 2.15 1.95 2jsfA14 GLN 37 HB3 0.02 -0.01 0.07 -0.04 2.02 2.07 2jsfA14 GLN 37 HG2 -0.03 0.04 -0.19 -0.04 2.40 2.18 2jsfA14 GLN 37 HG3 0.00 -0.07 -0.16 -0.04 2.39 2.12 2jsfA14 GLN 37 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 2jsfA14 GLN 37 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.60 2jsfA14 TYR 38 H 0.09 0.10 -0.20 -0.55 8.29 7.74 2jsfA14 TYR 38 HA -1.03 0.05 0.38 -0.75 4.56 3.20 2jsfA14 TYR 38 HB2 -0.16 -0.02 -0.05 -0.04 3.06 2.78 2jsfA14 TYR 38 HB3 -0.17 -0.06 -0.14 -0.04 2.98 2.57 2jsfA14 TYR 38 HD2 -0.66 -0.01 -0.03 -0.04 7.15 6.41 2jsfA14 TYR 38 HE2 -0.17 -0.07 -0.32 -0.04 6.85 6.26 2jsfA14 GLU 39 H -0.37 0.90 0.41 -0.55 8.60 9.00 2jsfA14 GLU 39 HA -0.27 0.18 0.88 -0.75 4.29 4.33 2jsfA14 GLU 39 HB2 -0.09 -0.09 -0.50 -0.04 2.09 1.37 2jsfA14 GLU 39 HB3 -0.10 -0.02 -0.01 -0.04 1.99 1.82 2jsfA14 GLU 39 HG2 -0.10 0.12 -0.51 -0.04 2.34 1.82 2jsfA14 GLU 39 HG3 -0.03 -0.12 -0.21 -0.04 2.34 1.94 2jsfA14 GLY 40 H -0.65 0.39 0.04 -0.55 8.43 7.67 2jsfA14 GLY 40 HA2 -0.21 0.09 0.32 -0.51 4.01 3.71 2jsfA14 GLY 40 HA3 -0.24 -0.07 0.62 -0.51 4.01 3.81 2jsfA14 ASP 41 H -0.09 0.18 0.17 -0.55 8.40 8.11 2jsfA14 ASP 41 HA -0.16 0.14 0.93 -0.75 4.63 4.79 2jsfA14 ASP 41 HB2 -0.03 -0.01 0.14 -0.04 2.71 2.77 2jsfA14 ASP 41 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.69 2jsfA14 GLY 42 H -0.01 0.03 0.11 -0.55 8.43 8.02 2jsfA14 GLY 42 HA2 0.08 0.09 0.29 -0.51 4.01 3.96 2jsfA14 GLY 42 HA3 0.32 0.02 0.25 -0.51 4.01 4.09 2jsfA14 SER 43 H 0.06 -0.07 0.04 -0.55 8.46 7.95 2jsfA14 SER 43 HA 0.00 -0.09 0.06 -0.75 4.49 3.71 2jsfA14 SER 43 HB2 -0.02 -0.14 -0.37 -0.04 3.95 3.38 2jsfA14 SER 43 HB3 -0.06 0.25 -0.09 -0.04 3.93 4.00 2jsfA14 PRO 44 HA -0.10 0.33 0.50 -0.51 4.44 4.66 2jsfA14 PRO 44 HB2 -0.29 0.00 0.23 -0.04 2.28 2.19 2jsfA14 PRO 44 HB3 -0.04 0.02 0.19 -0.04 2.02 2.14 2jsfA14 PRO 44 HG2 -0.03 0.00 0.14 -0.04 2.03 2.11 2jsfA14 PRO 44 HG3 -0.02 0.10 0.21 -0.04 2.03 2.28 2jsfA14 PRO 44 HD2 -0.07 0.10 0.16 -0.04 3.68 3.83 2jsfA14 PRO 44 HD3 -0.03 0.15 0.11 -0.04 3.65 3.84 2jsfA14 CYS 45 H -0.14 0.19 0.42 -0.55 8.50 8.42 2jsfA14 CYS 45 HA -0.47 0.03 0.72 -0.75 4.58 4.10 2jsfA14 CYS 45 HB2 -0.17 0.14 -0.10 -0.04 2.97 2.80 2jsfA14 CYS 45 HB3 -0.09 0.25 -0.30 -0.04 2.97 2.79 2jsfA14 LYS 46 H 0.00 -0.30 0.28 -0.55 8.42 7.84 2jsfA14 LYS 46 HA 0.01 0.44 0.92 -0.75 4.32 4.94 2jsfA14 LYS 46 HB2 0.06 -0.50 0.32 -0.04 1.87 1.70 2jsfA14 LYS 46 HB3 0.01 0.10 0.14 -0.04 1.79 2.00 2jsfA14 LYS 46 HG2 0.03 0.63 0.22 -0.04 1.46 2.30 2jsfA14 LYS 46 HG3 0.13 -0.18 0.10 -0.04 1.46 1.47 2jsfA14 LYS 46 HD2 0.05 -0.41 0.23 -0.04 1.69 1.51 2jsfA14 LYS 46 HD3 0.01 0.12 0.17 -0.04 1.68 1.94 2jsfA14 LYS 46 HE2 0.04 -0.12 0.02 -0.04 2.99 2.89 2jsfA14 LYS 46 HE3 0.01 0.32 0.17 -0.04 2.99 3.45 2jsfA14 ILE 47 H -0.03 0.63 -0.08 -0.55 8.25 8.23 2jsfA14 ILE 47 HA 0.03 0.16 0.82 -0.75 4.18 4.44 2jsfA14 ILE 47 HB -0.07 -0.02 -0.05 -0.04 1.89 1.70 2jsfA14 ILE 47 HG12 -0.00 0.19 -1.05 -0.04 1.49 0.59 2jsfA14 ILE 47 HG13 0.05 -0.06 -0.48 -0.04 1.21 0.68 2jsfA14 ILE 47 HG23 -0.34 0.00 -0.17 -0.04 0.93 0.39 2jsfA14 ILE 47 HD13 0.21 0.00 -0.31 -0.04 0.88 0.74 2jsfA14 PRO 48 HA -0.04 0.03 0.36 -0.51 4.44 4.29 2jsfA14 PRO 48 HB2 -0.19 -0.02 0.02 -0.04 2.28 2.05 2jsfA14 PRO 48 HB3 -0.05 0.09 -0.12 -0.04 2.02 1.90 2jsfA14 PRO 48 HG2 0.10 0.06 -0.06 -0.04 2.03 2.08 2jsfA14 PRO 48 HG3 0.02 0.01 -0.22 -0.04 2.03 1.80 2jsfA14 PRO 48 HD2 -0.82 -0.01 0.13 -0.04 3.68 2.94 2jsfA14 PRO 48 HD3 0.06 0.16 0.19 -0.04 3.65 4.01 2jsfA14 PHE 49 H 0.03 0.23 0.22 -0.55 8.34 8.27 2jsfA14 PHE 49 HA -0.15 0.37 0.73 -0.75 4.62 4.82 2jsfA14 PHE 49 HB2 -0.14 0.09 -0.42 -0.04 3.15 2.65 2jsfA14 PHE 49 HB3 -0.09 -0.08 -0.05 -0.04 3.06 2.80 2jsfA14 PHE 49 HD2 -0.12 0.02 -0.09 -0.04 7.28 7.04 2jsfA14 PHE 49 HE2 -0.09 -0.04 -0.11 -0.04 7.38 7.10 2jsfA14 PHE 49 HZ -0.11 -0.00 -0.11 -0.04 7.32 7.06 2jsfA14 GLU 50 H -0.82 0.37 0.14 -0.55 8.60 7.74 2jsfA14 GLU 50 HA -0.00 0.02 0.46 -0.75 4.29 4.02 2jsfA14 GLU 50 HB2 -0.07 0.25 -0.01 -0.04 2.09 2.22 2jsfA14 GLU 50 HB3 -0.15 -0.01 -0.16 -0.04 1.99 1.63 2jsfA14 GLU 50 HG2 -0.10 -0.06 -0.17 -0.04 2.34 1.97 2jsfA14 GLU 50 HG3 -0.06 -0.06 -0.14 -0.04 2.34 2.04 2jsfA14 ILE 51 H 0.04 0.20 0.06 -0.55 8.25 8.00 2jsfA14 ILE 51 HA -0.02 0.20 0.88 -0.75 4.18 4.48 2jsfA14 ILE 51 HB 0.15 -0.05 0.20 -0.04 1.89 2.15 2jsfA14 ILE 51 HG12 0.08 0.02 -0.13 -0.04 1.49 1.42 2jsfA14 ILE 51 HG13 0.22 -0.06 -0.08 -0.04 1.21 1.25 2jsfA14 ILE 51 HG23 0.33 0.01 -0.11 -0.04 0.93 1.12 2jsfA14 ILE 51 HD13 0.24 0.02 -0.05 -0.04 0.88 1.05 2jsfA14 MET 52 H -0.03 0.38 0.04 -0.55 8.47 8.31 2jsfA14 MET 52 HA -0.03 0.10 0.79 -0.75 4.52 4.63 2jsfA14 MET 52 HB2 -0.07 0.15 0.01 -0.04 2.15 2.19 2jsfA14 MET 52 HB3 -0.08 -0.22 -0.04 -0.04 2.03 1.64 2jsfA14 MET 52 HG2 -0.03 0.21 -0.27 -0.04 2.63 2.51 2jsfA14 MET 52 HG3 -0.07 0.05 -0.41 -0.04 2.56 2.10 2jsfA14 MET 52 HE3 -0.03 0.03 -0.03 -0.04 2.10 2.02 2jsfA14 ASP 53 H -0.03 0.39 0.07 -0.55 8.40 8.28 2jsfA14 ASP 53 HA 0.17 -0.01 0.28 -0.75 4.63 4.32 2jsfA14 ASP 53 HB2 -0.03 -0.13 -0.78 -0.04 2.71 1.74 2jsfA14 ASP 53 HB3 0.01 -0.12 -0.00 -0.04 2.70 2.54 2jsfA14 LEU 54 H 0.00 0.14 0.03 -0.55 8.37 7.99 2jsfA14 LEU 54 HA -0.32 0.09 0.29 -0.75 4.35 3.66 2jsfA14 LEU 54 HB2 -0.08 -0.06 0.16 -0.04 1.64 1.61 2jsfA14 LEU 54 HB3 -0.11 0.05 0.05 -0.04 1.64 1.59 2jsfA14 LEU 54 HG -0.47 0.03 0.02 -0.04 1.64 1.18 2jsfA14 LEU 54 HD13 -0.12 0.00 0.01 -0.04 0.93 0.78 2jsfA14 LEU 54 HD23 -0.13 0.01 -0.02 -0.04 0.89 0.71 2jsfA14 GLU 55 H -0.06 -0.03 -0.09 -0.55 8.60 7.88 2jsfA14 GLU 55 HA -0.06 0.22 0.68 -0.75 4.29 4.38 2jsfA14 GLU 55 HB2 -0.02 -0.14 0.10 -0.04 2.09 1.98 2jsfA14 GLU 55 HB3 -0.03 0.08 -0.01 -0.04 1.99 1.99 2jsfA14 GLU 55 HG2 -0.06 -0.01 -0.20 -0.04 2.34 2.04 2jsfA14 GLU 55 HG3 -0.03 -0.01 -0.02 -0.04 2.34 2.24 2jsfA14 LYS 56 H -0.03 0.03 -0.15 -0.55 8.42 7.72 2jsfA14 LYS 56 HA -0.11 -0.03 0.26 -0.75 4.32 3.68 2jsfA14 LYS 56 HB2 -0.08 -0.03 -0.63 -0.04 1.87 1.10 2jsfA14 LYS 56 HB3 -0.25 -0.02 0.11 -0.04 1.79 1.59 2jsfA14 LYS 56 HG2 -0.22 -0.10 0.05 -0.04 1.46 1.15 2jsfA14 LYS 56 HG3 -0.12 0.10 0.28 -0.04 1.46 1.69 2jsfA14 LYS 56 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.58 2jsfA14 LYS 56 HD3 -0.07 0.10 0.01 -0.04 1.68 1.68 2jsfA14 LYS 56 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2jsfA14 LYS 56 HE3 -0.09 -0.08 -0.02 -0.04 2.99 2.76 2jsfA14 ARG 57 H -0.03 0.11 -0.13 -0.55 8.46 7.85 2jsfA14 ARG 57 HA 0.19 0.18 0.58 -0.75 4.34 4.53 2jsfA14 ARG 57 HB2 0.02 -0.13 -0.00 -0.04 1.90 1.75 2jsfA14 ARG 57 HB3 0.02 0.07 -0.08 -0.04 1.80 1.77 2jsfA14 ARG 57 HG2 0.04 0.05 0.05 -0.04 1.67 1.77 2jsfA14 ARG 57 HG3 0.07 0.07 0.14 -0.04 1.67 1.92 2jsfA14 ARG 57 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 2jsfA14 ARG 57 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 2jsfA14 HIS 58 H -0.25 -0.05 -0.68 -0.55 8.41 6.88 2jsfA14 HIS 58 HA 0.01 -0.05 0.28 -0.75 4.63 4.11 2jsfA14 HIS 58 HB2 0.00 0.20 -0.04 -0.04 3.26 3.39 2jsfA14 HIS 58 HB3 0.01 0.03 0.06 -0.04 3.20 3.25 2jsfA14 HIS 58 HD2 0.00 0.01 -0.02 -0.04 6.97 6.91 2jsfA14 HIS 58 HE1 -0.00 0.02 0.03 -0.04 7.75 7.75 2jsfA14 VAL 59 H 0.02 -0.02 -0.01 -0.55 8.24 7.68 2jsfA14 VAL 59 HA 0.06 0.25 0.74 -0.75 4.13 4.43 2jsfA14 VAL 59 HB 0.06 0.03 0.30 -0.04 2.12 2.47 2jsfA14 VAL 59 HG13 0.12 0.04 0.02 -0.04 0.97 1.11 2jsfA14 VAL 59 HG23 -0.03 0.02 -0.07 -0.04 0.95 0.83 2jsfA14 LEU 60 H 0.09 0.09 0.10 -0.55 8.37 8.09 2jsfA14 LEU 60 HA 0.04 0.06 0.39 -0.75 4.35 4.09 2jsfA14 LEU 60 HB2 0.05 0.03 -0.70 -0.04 1.64 0.98 2jsfA14 LEU 60 HB3 0.04 -0.04 0.20 -0.04 1.64 1.80 2jsfA14 LEU 60 HG 0.03 -0.04 0.17 -0.04 1.64 1.77 2jsfA14 LEU 60 HD13 0.04 -0.01 0.08 -0.04 0.93 1.00 2jsfA14 LEU 60 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 2jsfA14 GLY 61 H 0.06 0.10 0.21 -0.55 8.43 8.25 2jsfA14 GLY 61 HA2 -0.01 0.32 0.91 -0.51 4.01 4.72 2jsfA14 GLY 61 HA3 0.06 -0.07 0.36 -0.51 4.01 3.86 2jsfA14 ARG 62 H -0.03 0.17 -0.38 -0.55 8.46 7.68 2jsfA14 ARG 62 HA -0.01 0.24 0.87 -0.75 4.34 4.69 2jsfA14 ARG 62 HB2 -0.03 0.20 -0.00 -0.04 1.90 2.03 2jsfA14 ARG 62 HB3 -0.04 -0.09 -0.07 -0.04 1.80 1.56 2jsfA14 ARG 62 HG2 -0.02 0.05 0.07 -0.04 1.67 1.73 2jsfA14 ARG 62 HG3 -0.02 0.06 -0.04 -0.04 1.67 1.63 2jsfA14 ARG 62 HD2 -0.04 -0.02 -0.10 -0.04 3.22 3.01 2jsfA14 ARG 62 HD3 -0.04 -0.06 0.00 -0.04 3.22 3.08 2jsfA14 LEU 63 H -0.05 0.29 0.11 -0.55 8.37 8.17 2jsfA14 LEU 63 HA -0.18 0.15 1.09 -0.75 4.35 4.64 2jsfA14 LEU 63 HB2 -0.08 0.03 -0.11 -0.04 1.64 1.43 2jsfA14 LEU 63 HB3 -0.13 -0.02 0.15 -0.04 1.64 1.59 2jsfA14 LEU 63 HG -0.39 -0.05 -0.13 -0.04 1.64 1.03 2jsfA14 LEU 63 HD13 -0.38 0.08 -0.36 -0.04 0.93 0.22 2jsfA14 LEU 63 HD23 -0.92 0.02 -0.10 -0.04 0.89 -0.15 2jsfA14 ILE 64 H -0.14 0.63 0.32 -0.55 8.25 8.51 2jsfA14 ILE 64 HA -0.09 0.09 0.48 -0.75 4.18 3.91 2jsfA14 ILE 64 HB -0.10 -0.02 0.13 -0.04 1.89 1.86 2jsfA14 ILE 64 HG12 -0.09 0.02 -0.24 -0.04 1.49 1.14 2jsfA14 ILE 64 HG13 -0.07 -0.02 -0.12 -0.04 1.21 0.96 2jsfA14 ILE 64 HG23 -0.09 0.01 0.01 -0.04 0.93 0.81 2jsfA14 ILE 64 HD13 -0.08 -0.02 -0.18 -0.04 0.88 0.57 2jsfA14 THR 65 H -0.18 0.25 -0.07 -0.55 8.28 7.73 2jsfA14 THR 65 HA -0.09 0.23 0.68 -0.75 4.39 4.46 2jsfA14 THR 65 HB -0.18 -0.30 0.22 -0.04 4.32 4.02 2jsfA14 THR 65 HG23 -0.17 0.06 0.14 -0.04 1.22 1.21 2jsfA14 VAL 66 H -0.12 0.29 -0.92 -0.55 8.24 6.94 2jsfA14 VAL 66 HA -0.12 -0.14 0.28 -0.75 4.13 3.39 2jsfA14 VAL 66 HB -0.06 0.03 0.01 -0.04 2.12 2.05 2jsfA14 VAL 66 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2jsfA14 VAL 66 HG23 -0.06 -0.01 0.14 -0.04 0.95 0.97 2jsfA14 ASN 67 H -0.12 -0.05 0.08 -0.55 8.53 7.89 2jsfA14 ASN 67 HA -0.05 0.36 0.52 -0.75 4.76 4.83 2jsfA14 ASN 67 HB2 -0.02 -0.12 -0.14 -0.04 2.88 2.56 2jsfA14 ASN 67 HB3 -0.02 0.15 0.17 -0.04 2.79 3.05 2jsfA14 ASN 67 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 2jsfA14 ASN 67 HD22 0.01 -0.12 -0.05 -0.04 7.74 7.54 2jsfA14 PRO 68 HA -0.05 0.12 0.34 -0.51 4.44 4.34 2jsfA14 PRO 68 HB2 -0.02 -0.03 -0.04 -0.04 2.28 2.14 2jsfA14 PRO 68 HB3 -0.07 0.05 0.15 -0.04 2.02 2.12 2jsfA14 PRO 68 HG2 -0.09 -0.02 -0.10 -0.04 2.03 1.79 2jsfA14 PRO 68 HG3 -0.18 -0.08 -0.02 -0.04 2.03 1.71 2jsfA14 PRO 68 HD2 -0.13 0.17 0.14 -0.04 3.68 3.82 2jsfA14 PRO 68 HD3 -0.23 0.12 -0.07 -0.04 3.65 3.43 2jsfA14 ILE 69 H -0.00 0.16 0.20 -0.55 8.25 8.05 2jsfA14 ILE 69 HA -0.00 0.23 1.10 -0.75 4.18 4.76 2jsfA14 ILE 69 HB 0.04 -0.08 0.05 -0.04 1.89 1.85 2jsfA14 ILE 69 HG12 0.03 0.36 -0.43 -0.04 1.49 1.41 2jsfA14 ILE 69 HG13 0.04 -0.00 -0.16 -0.04 1.21 1.05 2jsfA14 ILE 69 HG23 0.05 0.01 -0.16 -0.04 0.93 0.78 2jsfA14 ILE 69 HD13 0.20 -0.06 -0.21 -0.04 0.88 0.76 2jsfA14 VAL 70 H -0.04 0.60 0.28 -0.55 8.24 8.54 2jsfA14 VAL 70 HA 0.04 0.22 0.76 -0.75 4.13 4.39 2jsfA14 VAL 70 HB 0.07 0.10 -0.02 -0.04 2.12 2.22 2jsfA14 VAL 70 HG13 0.12 -0.05 0.05 -0.04 0.97 1.05 2jsfA14 VAL 70 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 2jsfA14 THR 71 H 0.03 0.01 0.21 -0.55 8.28 7.98 2jsfA14 THR 71 HA -0.00 0.26 0.93 -0.75 4.39 4.82 2jsfA14 THR 71 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 2jsfA14 THR 71 HG23 0.02 0.02 0.08 -0.04 1.22 1.29 2jsfA14 GLU 72 H 0.03 -0.16 0.19 -0.55 8.60 8.11 2jsfA14 GLU 72 HA -0.01 0.31 0.83 -0.75 4.29 4.67 2jsfA14 GLU 72 HB2 0.00 -0.13 0.07 -0.04 2.09 1.98 2jsfA14 GLU 72 HB3 -0.01 0.10 0.18 -0.04 1.99 2.21 2jsfA14 GLU 72 HG2 0.00 0.34 -0.30 -0.04 2.34 2.34 2jsfA14 GLU 72 HG3 0.01 -0.09 -0.30 -0.04 2.34 1.92 2jsfA14 LYS 73 H 0.07 0.04 -0.03 -0.55 8.42 7.95 2jsfA14 LYS 73 HA 0.09 0.02 0.28 -0.75 4.32 3.96 2jsfA14 LYS 73 HB2 -0.08 -0.16 -0.35 -0.04 1.87 1.24 2jsfA14 LYS 73 HB3 -0.12 0.28 0.32 -0.04 1.79 2.24 2jsfA14 LYS 73 HG2 -0.64 -0.01 0.14 -0.04 1.46 0.91 2jsfA14 LYS 73 HG3 -0.35 -0.35 0.09 -0.04 1.46 0.81 2jsfA14 LYS 73 HD2 -0.22 0.01 0.23 -0.04 1.69 1.67 2jsfA14 LYS 73 HD3 -0.15 -0.02 0.08 -0.04 1.68 1.54 2jsfA14 LYS 73 HE2 -0.18 -0.01 0.04 -0.04 2.99 2.79 2jsfA14 LYS 73 HE3 -0.39 -0.22 0.18 -0.04 2.99 2.53 2jsfA14 ASP 74 H -0.01 -0.19 -0.77 -0.55 8.40 6.88 2jsfA14 ASP 74 HA -0.05 0.33 0.76 -0.75 4.63 4.93 2jsfA14 ASP 74 HB2 -0.06 0.07 -0.20 -0.04 2.71 2.48 2jsfA14 ASP 74 HB3 -0.03 -0.03 -0.06 -0.04 2.70 2.54 2jsfA14 SER 75 H 0.02 -0.31 0.01 -0.55 8.46 7.64 2jsfA14 SER 75 HA 0.02 0.19 0.52 -0.75 4.49 4.46 2jsfA14 SER 75 HB2 0.02 -0.06 0.16 -0.04 3.95 4.02 2jsfA14 SER 75 HB3 0.03 -0.24 0.26 -0.04 3.93 3.94 2jsfA14 PRO 76 HA 0.05 0.18 0.59 -0.51 4.44 4.75 2jsfA14 PRO 76 HB2 0.03 -0.05 -0.03 -0.04 2.28 2.19 2jsfA14 PRO 76 HB3 0.03 0.04 0.02 -0.04 2.02 2.06 2jsfA14 PRO 76 HG2 0.02 -0.03 0.10 -0.04 2.03 2.08 2jsfA14 PRO 76 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 2jsfA14 PRO 76 HD2 0.02 -0.04 0.31 -0.04 3.68 3.93 2jsfA14 PRO 76 HD3 0.01 0.41 0.38 -0.04 3.65 4.41 2jsfA14 VAL 77 H 0.09 0.44 0.25 -0.55 8.24 8.47 2jsfA14 VAL 77 HA 0.04 0.17 0.92 -0.75 4.13 4.50 2jsfA14 VAL 77 HB 0.14 -0.10 -0.06 -0.04 2.12 2.05 2jsfA14 VAL 77 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 2jsfA14 VAL 77 HG23 0.08 0.02 -0.22 -0.04 0.95 0.78 2jsfA14 ASN 78 H 0.00 0.17 0.17 -0.55 8.53 8.33 2jsfA14 ASN 78 HA -0.00 0.40 0.81 -0.75 4.76 5.22 2jsfA14 ASN 78 HB2 -0.02 -0.02 0.08 -0.04 2.88 2.89 2jsfA14 ASN 78 HB3 -0.02 -0.04 -0.13 -0.04 2.79 2.56 2jsfA14 ASN 78 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.88 2jsfA14 ASN 78 HD22 0.01 0.04 -0.10 -0.04 7.74 7.64 2jsfA14 ILE 79 H -0.04 0.39 0.34 -0.55 8.25 8.38 2jsfA14 ILE 79 HA -0.18 0.20 1.04 -0.75 4.18 4.48 2jsfA14 ILE 79 HB -0.06 -0.05 0.15 -0.04 1.89 1.88 2jsfA14 ILE 79 HG12 -0.09 0.08 -0.44 -0.04 1.49 1.00 2jsfA14 ILE 79 HG13 0.01 0.12 -0.21 -0.04 1.21 1.09 2jsfA14 ILE 79 HG23 -0.94 0.01 -0.17 -0.04 0.93 -0.21 2jsfA14 ILE 79 HD13 0.05 0.00 -0.15 -0.04 0.88 0.75 2jsfA14 GLU 80 H -0.18 0.18 0.12 -0.55 8.60 8.17 2jsfA14 GLU 80 HA -0.11 0.44 0.75 -0.75 4.29 4.61 2jsfA14 GLU 80 HB2 -0.07 0.04 -0.04 -0.04 2.09 1.98 2jsfA14 GLU 80 HB3 -0.11 -0.08 0.17 -0.04 1.99 1.93 2jsfA14 GLU 80 HG2 -0.07 -0.02 -0.08 -0.04 2.34 2.14 2jsfA14 GLU 80 HG3 -0.07 0.06 -0.26 -0.04 2.34 2.03 2jsfA14 ALA 81 H -0.13 0.78 0.48 -0.55 8.40 8.99 2jsfA14 ALA 81 HA -0.16 -0.01 1.18 -0.75 4.34 4.60 2jsfA14 ALA 81 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 2jsfA14 GLU 82 H -0.06 0.62 0.10 -0.55 8.60 8.71 2jsfA14 GLU 82 HA -0.07 0.30 0.90 -0.75 4.29 4.67 2jsfA14 GLU 82 HB2 -0.04 -0.10 -0.13 -0.04 2.09 1.78 2jsfA14 GLU 82 HB3 -0.05 -0.11 0.14 -0.04 1.99 1.93 2jsfA14 GLU 82 HG2 -0.05 0.19 0.02 -0.04 2.34 2.45 2jsfA14 GLU 82 HG3 0.01 0.03 -0.14 -0.04 2.34 2.20 2jsfA14 PRO 83 HA -0.09 -0.10 0.59 -0.51 4.44 4.32 2jsfA14 PRO 83 HB2 -0.51 0.06 -0.10 -0.04 2.28 1.69 2jsfA14 PRO 83 HB3 0.10 -0.10 0.07 -0.04 2.02 2.05 2jsfA14 PRO 83 HG2 -0.28 0.12 -0.01 -0.04 2.03 1.82 2jsfA14 PRO 83 HG3 0.02 -0.06 -0.03 -0.04 2.03 1.92 2jsfA14 PRO 83 HD2 -0.11 0.36 -0.01 -0.04 3.68 3.87 2jsfA14 PRO 83 HD3 -0.03 -0.10 -0.42 -0.04 3.65 3.07 2jsfA14 PRO 84 HA -0.44 0.12 0.33 -0.51 4.44 3.95 2jsfA14 PRO 84 HB2 0.25 0.03 0.14 -0.04 2.28 2.66 2jsfA14 PRO 84 HB3 0.03 0.06 0.16 -0.04 2.02 2.23 2jsfA14 PRO 84 HG2 0.25 -0.05 -0.02 -0.04 2.03 2.17 2jsfA14 PRO 84 HG3 0.04 0.27 0.01 -0.04 2.03 2.31 2jsfA14 PRO 84 HD2 0.33 0.02 0.02 -0.04 3.68 4.00 2jsfA14 PRO 84 HD3 0.01 0.12 -0.03 -0.04 3.65 3.71 2jsfA14 PHE 85 H 0.07 0.18 0.16 -0.55 8.34 8.20 2jsfA14 PHE 85 HA -0.28 0.11 0.68 -0.75 4.62 4.38 2jsfA14 PHE 85 HB2 -0.02 -0.06 -0.03 -0.04 3.15 3.00 2jsfA14 PHE 85 HB3 -0.05 0.06 0.09 -0.04 3.06 3.12 2jsfA14 PHE 85 HD2 -0.10 -0.05 0.00 -0.04 7.28 7.09 2jsfA14 PHE 85 HE2 -0.02 -0.05 -0.01 -0.04 7.38 7.25 2jsfA14 PHE 85 HZ -0.02 0.02 0.06 -0.04 7.32 7.34 2jsfA14 GLY 86 H 0.25 0.57 -0.16 -0.55 8.43 8.54 2jsfA14 GLY 86 HA2 0.10 0.01 0.18 -0.51 4.01 3.79 2jsfA14 GLY 86 HA3 0.16 0.15 0.87 -0.51 4.01 4.68 2jsfA14 ASP 87 H 0.09 0.30 -0.18 -0.55 8.40 8.05 2jsfA14 ASP 87 HA -0.05 0.08 0.67 -0.75 4.63 4.57 2jsfA14 ASP 87 HB2 -0.02 0.09 -0.48 -0.04 2.71 2.26 2jsfA14 ASP 87 HB3 -0.07 -0.02 0.03 -0.04 2.70 2.60 2jsfA14 SER 88 H -0.35 0.40 0.05 -0.55 8.46 8.01 2jsfA14 SER 88 HA -0.47 0.17 0.57 -0.75 4.49 4.01 2jsfA14 SER 88 HB2 -2.99 -0.02 -0.61 -0.04 3.95 0.28 2jsfA14 SER 88 HB3 -1.05 -0.07 -0.22 -0.04 3.93 2.55 2jsfA14 TYR 89 H -0.15 0.18 -0.17 -0.55 8.29 7.59 2jsfA14 TYR 89 HA 0.06 0.23 0.51 -0.75 4.56 4.60 2jsfA14 TYR 89 HB2 -0.07 0.00 -0.20 -0.04 3.06 2.75 2jsfA14 TYR 89 HB3 -0.03 0.06 -0.24 -0.04 2.98 2.73 2jsfA14 TYR 89 HD2 -0.04 -0.13 -0.25 -0.04 7.15 6.69 2jsfA14 TYR 89 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.71 2jsfA14 ILE 90 H 0.10 0.93 0.28 -0.55 8.25 9.00 2jsfA14 ILE 90 HA -0.10 -0.02 0.54 -0.75 4.18 3.85 2jsfA14 ILE 90 HB -0.08 -0.01 0.11 -0.04 1.89 1.87 2jsfA14 ILE 90 HG12 0.11 -0.03 -0.05 -0.04 1.49 1.49 2jsfA14 ILE 90 HG13 0.19 -0.08 -0.04 -0.04 1.21 1.24 2jsfA14 ILE 90 HG23 -0.36 0.02 -0.15 -0.04 0.93 0.40 2jsfA14 ILE 90 HD13 -0.19 0.00 -0.08 -0.04 0.88 0.57 2jsfA14 ILE 91 H -0.40 0.46 0.28 -0.55 8.25 8.05 2jsfA14 ILE 91 HA -0.18 0.29 0.86 -0.75 4.18 4.39 2jsfA14 ILE 91 HB -0.23 -0.04 0.19 -0.04 1.89 1.76 2jsfA14 ILE 91 HG12 -0.09 0.07 -0.03 -0.04 1.49 1.40 2jsfA14 ILE 91 HG13 -0.10 -0.03 -0.17 -0.04 1.21 0.87 2jsfA14 ILE 91 HG23 -0.13 0.05 -0.22 -0.04 0.93 0.59 2jsfA14 ILE 91 HD13 -0.09 -0.03 0.01 -0.04 0.88 0.72 2jsfA14 ILE 92 H -0.18 0.59 0.03 -0.55 8.25 8.14 2jsfA14 ILE 92 HA -0.33 0.30 0.81 -0.75 4.18 4.20 2jsfA14 ILE 92 HB -0.13 -0.08 -0.15 -0.04 1.89 1.49 2jsfA14 ILE 92 HG12 0.02 0.09 -0.08 -0.04 1.49 1.49 2jsfA14 ILE 92 HG13 -0.33 0.01 -0.50 -0.04 1.21 0.35 2jsfA14 ILE 92 HG23 -0.28 -0.01 -0.26 -0.04 0.93 0.33 2jsfA14 ILE 92 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.63 2jsfA14 GLY 93 H -0.52 0.50 -0.01 -0.55 8.43 7.85 2jsfA14 GLY 93 HA2 -0.18 0.11 0.20 -0.51 4.01 3.63 2jsfA14 GLY 93 HA3 0.12 0.07 0.50 -0.51 4.01 4.19 2jsfA14 VAL 94 H 0.13 0.36 0.05 -0.55 8.24 8.23 2jsfA14 VAL 94 HA -0.01 0.14 0.84 -0.75 4.13 4.35 2jsfA14 VAL 94 HB 0.04 -0.03 0.02 -0.04 2.12 2.11 2jsfA14 VAL 94 HG13 0.02 0.02 -0.11 -0.04 0.97 0.87 2jsfA14 VAL 94 HG23 0.11 0.01 0.12 -0.04 0.95 1.16 2jsfA14 GLU 95 H -0.01 0.13 0.08 -0.55 8.60 8.26 2jsfA14 GLU 95 HA -0.01 0.03 0.35 -0.75 4.29 3.91 2jsfA14 GLU 95 HB2 0.00 -0.01 0.13 -0.04 2.09 2.18 2jsfA14 GLU 95 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 2jsfA14 GLU 95 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 2jsfA14 GLU 95 HG3 -0.02 0.02 0.10 -0.04 2.34 2.40 2jsfA14 PRO 96 HA 0.02 -0.04 0.38 -0.51 4.44 4.29 2jsfA14 PRO 96 HB2 0.04 0.10 0.28 -0.04 2.28 2.66 2jsfA14 PRO 96 HB3 0.02 -0.06 0.14 -0.04 2.02 2.08 2jsfA14 PRO 96 HG2 0.05 0.22 0.05 -0.04 2.03 2.31 2jsfA14 PRO 96 HG3 0.03 -0.03 0.07 -0.04 2.03 2.06 2jsfA14 PRO 96 HD2 0.02 -0.11 -0.52 -0.04 3.68 3.03 2jsfA14 PRO 96 HD3 0.01 0.05 0.04 -0.04 3.65 3.72 2jsfA14 GLY 97 H 0.02 0.47 0.67 -0.55 8.43 9.05 2jsfA14 GLY 97 HA2 0.03 -0.07 0.42 -0.51 4.01 3.88 2jsfA14 GLY 97 HA3 0.04 0.05 0.73 -0.51 4.01 4.33 2jsfA14 GLN 98 H 0.04 0.32 -0.44 -0.55 8.47 7.84 2jsfA14 GLN 98 HA 0.10 -0.13 0.36 -0.75 4.36 3.94 2jsfA14 GLN 98 HB2 -0.01 -0.15 -0.96 -0.04 2.15 1.00 2jsfA14 GLN 98 HB3 0.01 -0.01 -0.97 -0.04 2.02 1.01 2jsfA14 GLN 98 HG2 -0.03 -0.03 -0.54 -0.04 2.40 1.76 2jsfA14 GLN 98 HG3 -0.07 0.00 -0.23 -0.04 2.39 2.05 2jsfA14 GLN 98 HE21 -0.05 0.14 -0.36 -0.04 6.97 6.65 2jsfA14 GLN 98 HE22 -0.05 -0.05 -0.09 -0.04 7.69 7.46 2jsfA14 LEU 99 H -0.01 0.92 0.36 -0.55 8.37 9.10 2jsfA14 LEU 99 HA 0.02 0.18 0.73 -0.75 4.35 4.54 2jsfA14 LEU 99 HB2 0.02 -0.04 0.06 -0.04 1.64 1.63 2jsfA14 LEU 99 HB3 0.00 -0.08 0.00 -0.04 1.64 1.53 2jsfA14 LEU 99 HG 0.11 0.25 0.05 -0.04 1.64 2.00 2jsfA14 LEU 99 HD13 0.14 -0.16 -0.33 -0.04 0.93 0.54 2jsfA14 LEU 99 HD23 0.04 -0.02 0.12 -0.04 0.89 0.99 2jsfA14 LYS 100 H 0.00 0.19 0.17 -0.55 8.42 8.22 2jsfA14 LYS 100 HA -0.05 0.35 0.73 -0.75 4.32 4.60 2jsfA14 LYS 100 HB2 -0.02 -0.00 -0.35 -0.04 1.87 1.45 2jsfA14 LYS 100 HB3 0.02 -0.08 -0.14 -0.04 1.79 1.55 2jsfA14 LYS 100 HG2 -0.02 -0.08 -0.15 -0.04 1.46 1.17 2jsfA14 LYS 100 HG3 -0.05 0.08 0.03 -0.04 1.46 1.48 2jsfA14 LYS 100 HD2 -0.05 0.10 -0.18 -0.04 1.69 1.51 2jsfA14 LYS 100 HD3 -0.05 -0.07 -0.15 -0.04 1.68 1.37 2jsfA14 LYS 100 HE2 -0.10 -0.06 0.01 -0.04 2.99 2.81 2jsfA14 LYS 100 HE3 -0.07 0.04 -0.01 -0.04 2.99 2.91 2jsfA14 LEU 101 H 0.03 0.64 0.13 -0.55 8.37 8.62 2jsfA14 LEU 101 HA 0.12 0.14 0.87 -0.75 4.35 4.72 2jsfA14 LEU 101 HB2 -0.02 -0.08 0.08 -0.04 1.64 1.57 2jsfA14 LEU 101 HB3 0.03 0.02 0.02 -0.04 1.64 1.67 2jsfA14 LEU 101 HG 0.02 0.32 -0.69 -0.04 1.64 1.25 2jsfA14 LEU 101 HD13 -0.07 0.07 -0.28 -0.04 0.93 0.61 2jsfA14 LEU 101 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 2jsfA14 ASN 102 H 0.23 0.16 0.13 -0.55 8.53 8.51 2jsfA14 ASN 102 HA -0.26 0.26 0.77 -0.75 4.76 4.78 2jsfA14 ASN 102 HB2 0.36 -0.02 0.14 -0.04 2.88 3.32 2jsfA14 ASN 102 HB3 0.15 -0.04 0.19 -0.04 2.79 3.06 2jsfA14 ASN 102 HD21 -0.41 -0.08 0.04 -0.04 7.03 6.54 2jsfA14 ASN 102 HD22 -1.73 -0.03 0.06 -0.04 7.74 6.00 2jsfA14 TRP 103 H 0.04 0.14 -0.18 -0.55 7.97 7.42 2jsfA14 TRP 103 HA 0.06 0.26 0.64 -0.75 4.62 4.82 2jsfA14 TRP 103 HB2 0.11 0.03 -0.37 -0.04 3.23 2.96 2jsfA14 TRP 103 HB3 0.33 -0.02 -0.05 -0.04 3.23 3.46 2jsfA14 TRP 103 HD1 -0.13 0.08 -0.02 -0.04 7.22 7.11 2jsfA14 TRP 103 HE1 0.04 0.07 -0.10 -0.04 10.20 10.17 2jsfA14 TRP 103 HE3 0.04 0.33 0.04 -0.04 7.59 7.96 2jsfA14 TRP 103 HZ2 0.04 -0.04 -0.18 -0.04 7.44 7.22 2jsfA14 TRP 103 HZ3 0.04 -0.04 -0.00 -0.04 7.13 7.09 2jsfA14 TRP 103 HH2 0.03 0.03 -0.05 -0.04 7.19 7.17 2jsfA14 PHE 104 H 0.15 0.22 -0.05 -0.55 8.34 8.10 2jsfA14 PHE 104 HA 0.09 0.17 0.30 -0.75 4.62 4.43 2jsfA14 PHE 104 HB2 -0.07 0.04 -0.22 -0.04 3.15 2.86 2jsfA14 PHE 104 HB3 0.00 -0.09 -0.68 -0.04 3.06 2.25 2jsfA14 PHE 104 HD2 0.07 -0.01 -0.56 -0.04 7.28 6.74 2jsfA14 PHE 104 HE2 0.00 -0.02 -0.22 -0.04 7.38 7.10 2jsfA14 PHE 104 HZ -0.03 -0.04 -0.19 -0.04 7.32 7.03 2jsfA14 LYS 105 H 0.07 0.17 -0.16 -0.55 8.42 7.95 2jsfA14 LYS 105 HA -0.06 0.00 0.45 -0.75 4.32 3.96 2jsfA14 LYS 105 HB2 -0.32 -0.05 -1.00 -0.04 1.87 0.47 2jsfA14 LYS 105 HB3 -0.17 -0.01 -0.03 -0.04 1.79 1.54 2jsfA14 LYS 105 HG2 -0.12 -0.02 0.07 -0.04 1.46 1.34 2jsfA14 LYS 105 HG3 -0.19 -0.00 -0.11 -0.04 1.46 1.12 2jsfA14 LYS 105 HD2 -0.19 0.01 -0.06 -0.04 1.69 1.40 2jsfA14 LYS 105 HD3 -0.20 -0.01 -0.06 -0.04 1.68 1.37 2jsfA14 LYS 105 HE2 -0.75 -0.03 -0.20 -0.04 2.99 1.97 2jsfA14 LYS 105 HE3 -0.54 0.06 -0.20 -0.04 2.99 2.27 2jsfA14 LYS 106 H -0.06 0.16 0.18 -0.55 8.42 8.14 2jsfA14 LYS 106 HA -0.03 0.11 0.90 -0.75 4.32 4.55 2jsfA14 LYS 106 HB2 -0.02 0.00 0.06 -0.04 1.87 1.88 2jsfA14 LYS 106 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.74 2jsfA14 LYS 106 HG2 0.00 0.04 0.08 -0.04 1.46 1.55 2jsfA14 LYS 106 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.35 2jsfA14 LYS 106 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 2jsfA14 LYS 106 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2jsfA14 LYS 106 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2jsfA14 LYS 106 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2jsfA14 GLY 107 H -0.08 0.17 -0.04 -0.55 8.43 7.93 2jsfA14 GLY 107 HA2 -0.05 0.11 0.56 -0.51 4.01 4.12 2jsfA14 GLY 107 HA3 -0.07 0.05 0.31 -0.51 4.01 3.78 2jsfA14 SER 108 H -0.06 0.14 0.07 -0.55 8.46 8.06 2jsfA14 SER 108 HA -0.09 -0.02 0.50 -0.75 4.49 4.13 2jsfA14 SER 108 HB2 -0.16 0.10 0.12 -0.04 3.95 3.97 2jsfA14 SER 108 HB3 -0.14 -0.01 0.15 -0.04 3.93 3.89 2jsfA14 SER 109 H -0.05 -0.01 0.26 -0.55 8.46 8.11 2jsfA14 SER 109 HA 0.01 0.23 0.90 -0.75 4.49 4.88 2jsfA14 SER 109 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 2jsfA14 SER 109 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 2jsfA14 LEU 110 H -0.02 -0.01 0.13 -0.55 8.37 7.93 2jsfA14 LEU 110 HA 0.06 0.24 0.78 -0.75 4.35 4.68 2jsfA14 LEU 110 HB2 0.01 -0.04 -0.04 -0.04 1.64 1.53 2jsfA14 LEU 110 HB3 0.04 0.01 0.19 -0.04 1.64 1.83 2jsfA14 LEU 110 HG 0.03 0.10 -0.02 -0.04 1.64 1.71 2jsfA14 LEU 110 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 2jsfA14 LEU 110 HD23 0.08 -0.01 0.06 -0.04 0.89 0.98 2jsfA14 GLU 111 H 0.01 0.17 -0.18 -0.55 8.60 8.06 2jsfA14 GLU 111 HA -0.21 0.15 0.86 -0.75 4.29 4.33 2jsfA14 GLU 111 HB2 -0.10 -0.08 -0.15 -0.04 2.09 1.72 2jsfA14 GLU 111 HB3 -0.18 0.00 0.13 -0.04 1.99 1.90 2jsfA14 GLU 111 HG2 -0.26 0.03 -0.02 -0.04 2.34 2.05 2jsfA14 GLU 111 HG3 -0.20 0.06 0.10 -0.04 2.34 2.26 2jsfA14 HIS 112 H -0.45 0.11 0.08 -0.55 8.41 7.61 2jsfA14 HIS 112 HA -0.12 0.13 0.53 -0.75 4.63 4.42 2jsfA14 HIS 112 HB2 0.00 -0.08 -0.39 -0.04 3.26 2.76 2jsfA14 HIS 112 HB3 0.02 0.01 0.09 -0.04 3.20 3.27 2jsfA14 HIS 112 HD2 -0.04 -0.02 0.07 -0.04 6.97 6.94 2jsfA14 HIS 112 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.66 2jsfA14 HIS 113 H -0.69 0.07 0.17 -0.55 8.41 7.42 2jsfA14 HIS 113 HA 0.07 0.22 0.79 -0.75 4.63 4.96 2jsfA14 HIS 113 HB2 0.15 0.03 0.08 -0.04 3.26 3.49 2jsfA14 HIS 113 HB3 0.10 0.07 -0.13 -0.04 3.20 3.20 2jsfA14 HIS 113 HD2 0.10 0.05 -0.15 -0.04 6.97 6.92 2jsfA14 HIS 113 HE1 0.23 0.04 -0.00 -0.04 7.75 7.97 2jsfA14 HIS 114 H 0.32 0.21 0.16 -0.55 8.41 8.56 2jsfA14 HIS 114 HA -0.03 0.12 0.92 -0.75 4.63 4.88 2jsfA14 HIS 114 HB2 0.06 -0.10 -0.02 -0.04 3.26 3.16 2jsfA14 HIS 114 HB3 0.07 0.18 -0.04 -0.04 3.20 3.37 2jsfA14 HIS 114 HD2 -0.09 0.14 0.14 -0.04 6.97 7.12 2jsfA14 HIS 114 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 2jsfA14 HIS 115 H -0.08 0.10 0.15 -0.55 8.41 8.04 2jsfA14 HIS 115 HA 0.06 0.08 0.73 -0.75 4.63 4.75 2jsfA14 HIS 115 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 2jsfA14 HIS 115 HB3 0.02 -0.03 0.08 -0.04 3.20 3.23 2jsfA14 HIS 115 HD2 0.18 0.05 -0.59 -0.04 6.97 6.56 2jsfA14 HIS 115 HE1 0.13 0.02 -0.02 -0.04 7.75 7.83 2jsfA14 HIS 116 H 0.11 0.02 0.14 -0.55 8.41 8.13 2jsfA14 HIS 116 HA -0.24 -0.04 0.34 -0.75 4.63 3.93 2jsfA14 HIS 116 HB2 -0.05 -0.08 -0.23 -0.04 3.26 2.86 2jsfA14 HIS 116 HB3 -0.06 0.32 -0.01 -0.04 3.20 3.40 2jsfA14 HIS 116 HD2 -0.29 0.02 0.08 -0.04 6.97 6.74 2jsfA14 HIS 116 HE1 0.00 0.02 0.02 -0.04 7.75 7.74 2jsfA14 HIS 117 H -1.47 0.02 0.06 -0.55 8.41 6.47 2jsfA14 HIS 117 HA -0.09 0.15 0.31 -0.75 4.63 4.24 2jsfA14 HIS 117 HB2 -0.39 0.01 0.10 -0.04 3.26 2.94 2jsfA14 HIS 117 HB3 -0.14 0.03 0.06 -0.04 3.20 3.12 2jsfA14 HIS 117 HD2 -0.06 0.07 -0.16 -0.04 6.97 6.78 2jsfA14 HIS 117 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70