============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 47 0.840 6.854 -6.127 1.515 -99.200 -91.000 TYR 66 0.840 -7.545 5.673 -7.095 -99.200 -91.000 HIS 80 0.900 31.354 -15.345 -9.162 -99.200 -91.000 HIS 82 0.900 39.162 -21.222 -10.155 -99.200 -91.000 HIS 84 0.900 37.282 -25.125 -16.367 -99.200 -91.000 HIS 86 0.900 45.358 -31.535 -16.018 -99.200 -91.000 HIS 91 0.900 51.175 -38.795 -29.529 -99.200 -91.000 HIS 93 0.900 57.717 -42.184 -34.342 -99.200 -91.000 HIS 95 0.900 62.983 -47.554 -39.916 -99.200 -91.000 PHE 100 1.000 76.056 -51.596 -51.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofgX1 PRO 6 HA -0.00 -0.04 0.18 -0.51 4.44 4.06 2ofgX1 PRO 6 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.18 2ofgX1 PRO 6 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 2ofgX1 PRO 6 HG2 0.00 -0.06 0.05 -0.04 2.03 1.98 2ofgX1 PRO 6 HG3 0.00 0.01 0.02 -0.04 2.03 2.02 2ofgX1 PRO 6 HD2 -0.01 -0.00 0.05 -0.04 3.68 3.68 2ofgX1 PRO 6 HD3 -0.00 -0.00 0.03 -0.04 3.65 3.63 2ofgX1 LEU 7 H -0.00 0.13 0.06 -0.55 8.37 8.01 2ofgX1 LEU 7 HA 0.02 0.10 0.79 -0.75 4.35 4.50 2ofgX1 LEU 7 HB2 0.00 0.01 -0.32 -0.04 1.64 1.29 2ofgX1 LEU 7 HB3 0.04 -0.02 -0.29 -0.04 1.64 1.33 2ofgX1 LEU 7 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 2ofgX1 LEU 7 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2ofgX1 LEU 7 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 2ofgX1 LYS 8 H -0.03 0.47 0.30 -0.55 8.42 8.60 2ofgX1 LYS 8 HA -0.08 0.12 0.57 -0.75 4.32 4.18 2ofgX1 LYS 8 HB2 -0.14 -0.01 0.11 -0.04 1.87 1.78 2ofgX1 LYS 8 HB3 -0.13 0.03 -0.00 -0.04 1.79 1.64 2ofgX1 LYS 8 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.41 2ofgX1 LYS 8 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 2ofgX1 LYS 8 HD2 0.04 -0.04 0.01 -0.04 1.69 1.65 2ofgX1 LYS 8 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 2ofgX1 LYS 8 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2ofgX1 LYS 8 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2ofgX1 THR 9 H -0.12 0.21 0.22 -0.55 8.28 8.05 2ofgX1 THR 9 HA -0.22 0.27 1.14 -0.75 4.39 4.82 2ofgX1 THR 9 HB -0.08 0.00 -0.05 -0.04 4.32 4.15 2ofgX1 THR 9 HG23 -0.05 -0.00 -0.01 -0.04 1.22 1.11 2ofgX1 GLN 10 H -0.16 0.67 0.40 -0.55 8.47 8.83 2ofgX1 GLN 10 HA -0.06 0.09 0.66 -0.75 4.36 4.29 2ofgX1 GLN 10 HB2 -0.03 0.01 0.06 -0.04 2.15 2.15 2ofgX1 GLN 10 HB3 -0.09 0.12 -0.13 -0.04 2.02 1.88 2ofgX1 GLN 10 HG2 -0.14 -0.02 -0.13 -0.04 2.40 2.07 2ofgX1 GLN 10 HG3 -0.01 -0.03 -0.15 -0.04 2.39 2.16 2ofgX1 GLN 10 HE21 -0.90 0.00 -0.12 -0.04 6.97 5.92 2ofgX1 GLN 10 HE22 -1.24 0.22 -0.14 -0.04 7.69 6.49 2ofgX1 GLN 11 H -0.02 0.21 0.22 -0.55 8.47 8.34 2ofgX1 GLN 11 HA -0.01 0.26 1.20 -0.75 4.36 5.06 2ofgX1 GLN 11 HB2 -0.01 0.01 0.05 -0.04 2.15 2.15 2ofgX1 GLN 11 HB3 -0.01 0.06 -0.05 -0.04 2.02 1.98 2ofgX1 GLN 11 HG2 -0.02 0.03 -0.12 -0.04 2.40 2.25 2ofgX1 GLN 11 HG3 -0.02 -0.02 -0.23 -0.04 2.39 2.08 2ofgX1 GLN 11 HE21 -0.04 0.00 -0.21 -0.04 6.97 6.69 2ofgX1 GLN 11 HE22 -0.04 0.11 -0.19 -0.04 7.69 7.53 2ofgX1 MET 12 H 0.01 0.64 0.39 -0.55 8.47 8.96 2ofgX1 MET 12 HA 0.02 0.23 0.97 -0.75 4.52 4.97 2ofgX1 MET 12 HB2 0.02 -0.06 -0.08 -0.04 2.15 1.98 2ofgX1 MET 12 HB3 0.03 -0.07 -0.10 -0.04 2.03 1.86 2ofgX1 MET 12 HG2 0.01 -0.04 0.08 -0.04 2.63 2.63 2ofgX1 MET 12 HG3 0.01 0.14 -0.32 -0.04 2.56 2.35 2ofgX1 MET 12 HE3 0.04 0.04 -0.19 -0.04 2.10 1.95 2ofgX1 GLN 13 H 0.01 0.62 0.41 -0.55 8.47 8.96 2ofgX1 GLN 13 HA -0.00 0.26 0.93 -0.75 4.36 4.80 2ofgX1 GLN 13 HB2 0.01 0.04 0.21 -0.04 2.15 2.36 2ofgX1 GLN 13 HB3 0.01 -0.09 -0.00 -0.04 2.02 1.89 2ofgX1 GLN 13 HG2 0.00 0.04 0.11 -0.04 2.40 2.51 2ofgX1 GLN 13 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 2ofgX1 GLN 13 HE21 0.01 -0.07 -0.08 -0.04 6.97 6.79 2ofgX1 GLN 13 HE22 0.01 0.11 -0.06 -0.04 7.69 7.71 2ofgX1 VAL 14 H -0.01 0.60 0.33 -0.55 8.24 8.61 2ofgX1 VAL 14 HA -0.01 0.17 0.84 -0.75 4.13 4.38 2ofgX1 VAL 14 HB -0.04 -0.01 -0.14 -0.04 2.12 1.89 2ofgX1 VAL 14 HG13 -0.10 -0.10 -0.20 -0.04 0.97 0.53 2ofgX1 VAL 14 HG23 -0.03 0.02 -0.42 -0.04 0.95 0.48 2ofgX1 GLY 15 H 0.01 0.65 0.21 -0.55 8.43 8.75 2ofgX1 GLY 15 HA2 0.04 0.17 0.51 -0.51 4.01 4.22 2ofgX1 GLY 15 HA3 0.09 -0.11 0.37 -0.51 4.01 3.85 2ofgX1 GLY 16 H -0.10 0.06 -0.36 -0.55 8.43 7.48 2ofgX1 GLY 16 HA2 -0.01 0.12 0.23 -0.51 4.01 3.84 2ofgX1 GLY 16 HA3 -0.10 0.05 0.46 -0.51 4.01 3.91 2ofgX1 MET 17 H -1.49 0.18 0.01 -0.55 8.47 6.61 2ofgX1 MET 17 HA -0.46 0.04 0.25 -0.75 4.52 3.61 2ofgX1 MET 17 HB2 -0.19 0.11 -0.13 -0.04 2.15 1.90 2ofgX1 MET 17 HB3 -0.14 -0.10 -0.03 -0.04 2.03 1.71 2ofgX1 MET 17 HG2 -0.12 0.00 -0.15 -0.04 2.63 2.31 2ofgX1 MET 17 HG3 -0.17 0.07 -0.26 -0.04 2.56 2.15 2ofgX1 MET 17 HE3 -0.30 0.04 -0.08 -0.04 2.10 1.72 2ofgX1 ASP 18 H -0.11 0.21 -0.04 -0.55 8.40 7.91 2ofgX1 ASP 18 HA -0.00 0.14 0.35 -0.75 4.63 4.36 2ofgX1 ASP 18 HB2 0.04 0.02 0.11 -0.04 2.71 2.83 2ofgX1 ASP 18 HB3 0.09 0.07 0.04 -0.04 2.70 2.86 2ofgX1 CYS 19 H -0.05 0.86 0.02 -0.55 8.50 8.78 2ofgX1 CYS 19 HA -0.03 0.06 0.35 -0.75 4.58 4.20 2ofgX1 CYS 19 HB2 -0.01 0.11 0.02 -0.04 2.97 3.05 2ofgX1 CYS 19 HB3 -0.01 0.09 -0.12 -0.04 2.97 2.89 2ofgX1 THR 20 H -0.01 0.19 0.19 -0.55 8.28 8.10 2ofgX1 THR 20 HA -0.01 0.03 0.45 -0.75 4.39 4.11 2ofgX1 THR 20 HB 0.00 0.06 0.11 -0.04 4.32 4.44 2ofgX1 THR 20 HG23 -0.00 0.02 0.05 -0.04 1.22 1.24 2ofgX1 SER 21 H -0.00 0.37 -0.26 -0.55 8.46 8.02 2ofgX1 SER 21 HA 0.01 0.13 0.41 -0.75 4.49 4.28 2ofgX1 SER 21 HB2 0.02 0.13 0.07 -0.04 3.95 4.13 2ofgX1 SER 21 HB3 0.02 0.02 0.15 -0.04 3.93 4.08 2ofgX1 CYS 22 H -0.01 0.19 -0.36 -0.55 8.50 7.77 2ofgX1 CYS 22 HA 0.00 0.18 0.68 -0.75 4.58 4.68 2ofgX1 CYS 22 HB2 -0.00 0.13 -0.60 -0.04 2.97 2.46 2ofgX1 CYS 22 HB3 -0.06 -0.08 -0.50 -0.04 2.97 2.28 2ofgX1 LYS 23 H -0.03 0.70 0.03 -0.55 8.42 8.57 2ofgX1 LYS 23 HA -0.04 0.07 0.48 -0.75 4.32 4.08 2ofgX1 LYS 23 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.88 2ofgX1 LYS 23 HB3 -0.03 0.03 0.12 -0.04 1.79 1.86 2ofgX1 LYS 23 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.27 2ofgX1 LYS 23 HG3 -0.01 -0.15 0.08 -0.04 1.46 1.34 2ofgX1 LYS 23 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.51 2ofgX1 LYS 23 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 2ofgX1 LYS 23 HE2 -0.01 0.06 0.01 -0.04 2.99 3.01 2ofgX1 LYS 23 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2ofgX1 LEU 24 H -0.01 0.15 -0.21 -0.55 8.37 7.75 2ofgX1 LEU 24 HA -0.00 -0.01 0.32 -0.75 4.35 3.90 2ofgX1 LEU 24 HB2 0.00 0.07 -0.03 -0.04 1.64 1.64 2ofgX1 LEU 24 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 2ofgX1 LEU 24 HG -0.00 -0.13 -0.03 -0.04 1.64 1.43 2ofgX1 LEU 24 HD13 0.01 -0.00 -0.27 -0.04 0.93 0.62 2ofgX1 LEU 24 HD23 0.00 0.00 0.06 -0.04 0.89 0.91 2ofgX1 LYS 25 H -0.00 -0.02 -0.43 -0.55 8.42 7.41 2ofgX1 LYS 25 HA 0.01 0.12 0.23 -0.75 4.32 3.93 2ofgX1 LYS 25 HB2 0.02 0.05 0.04 -0.04 1.87 1.94 2ofgX1 LYS 25 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.76 2ofgX1 LYS 25 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.40 2ofgX1 LYS 25 HG3 0.03 0.06 -0.22 -0.04 1.46 1.29 2ofgX1 LYS 25 HD2 0.09 -0.05 0.00 -0.04 1.69 1.70 2ofgX1 LYS 25 HD3 0.05 0.05 0.02 -0.04 1.68 1.75 2ofgX1 LYS 25 HE2 0.04 -0.02 0.07 -0.04 2.99 3.04 2ofgX1 LYS 25 HE3 0.03 0.08 0.27 -0.04 2.99 3.33 2ofgX1 ILE 26 H -0.01 0.39 -0.44 -0.55 8.25 7.64 2ofgX1 ILE 26 HA 0.01 0.13 0.70 -0.75 4.18 4.26 2ofgX1 ILE 26 HB -0.02 0.05 0.15 -0.04 1.89 2.03 2ofgX1 ILE 26 HG12 -0.04 0.09 -0.07 -0.04 1.49 1.43 2ofgX1 ILE 26 HG13 -0.04 -0.07 -0.07 -0.04 1.21 0.98 2ofgX1 ILE 26 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 2ofgX1 ILE 26 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 2ofgX1 GLU 27 H -0.00 0.53 0.07 -0.55 8.60 8.65 2ofgX1 GLU 27 HA 0.01 -0.00 0.18 -0.75 4.29 3.72 2ofgX1 GLU 27 HB2 -0.00 -0.03 0.16 -0.04 2.09 2.18 2ofgX1 GLU 27 HB3 0.00 0.06 0.02 -0.04 1.99 2.03 2ofgX1 GLU 27 HG2 -0.00 -0.03 -0.16 -0.04 2.34 2.11 2ofgX1 GLU 27 HG3 -0.01 0.05 0.06 -0.04 2.34 2.41 2ofgX1 GLY 28 H 0.00 0.34 0.06 -0.55 8.43 8.29 2ofgX1 GLY 28 HA2 0.01 0.02 0.33 -0.51 4.01 3.85 2ofgX1 GLY 28 HA3 0.00 0.02 0.31 -0.51 4.01 3.84 2ofgX1 SER 29 H 0.01 0.29 -1.00 -0.55 8.46 7.22 2ofgX1 SER 29 HA 0.01 0.12 0.57 -0.75 4.49 4.43 2ofgX1 SER 29 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 2ofgX1 SER 29 HB3 0.01 0.19 0.09 -0.04 3.93 4.19 2ofgX1 LEU 30 H 0.01 0.63 0.17 -0.55 8.37 8.64 2ofgX1 LEU 30 HA 0.02 0.00 0.51 -0.75 4.35 4.12 2ofgX1 LEU 30 HB2 0.02 0.08 0.02 -0.04 1.64 1.72 2ofgX1 LEU 30 HB3 0.03 -0.07 -0.05 -0.04 1.64 1.51 2ofgX1 LEU 30 HG 0.02 0.19 -0.14 -0.04 1.64 1.66 2ofgX1 LEU 30 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.77 2ofgX1 LEU 30 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 2ofgX1 GLU 31 H 0.01 0.47 -0.09 -0.55 8.60 8.45 2ofgX1 GLU 31 HA 0.01 0.09 0.28 -0.75 4.29 3.92 2ofgX1 GLU 31 HB2 0.01 -0.02 -0.10 -0.04 2.09 1.94 2ofgX1 GLU 31 HB3 0.01 0.03 -0.07 -0.04 1.99 1.91 2ofgX1 GLU 31 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 2ofgX1 GLU 31 HG3 0.01 0.03 -0.13 -0.04 2.34 2.21 2ofgX1 ARG 32 H 0.01 0.24 -0.62 -0.55 8.46 7.54 2ofgX1 ARG 32 HA 0.01 0.11 0.71 -0.75 4.34 4.41 2ofgX1 ARG 32 HB2 0.01 0.00 0.05 -0.04 1.90 1.93 2ofgX1 ARG 32 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.74 2ofgX1 ARG 32 HG2 0.01 -0.02 0.01 -0.04 1.67 1.62 2ofgX1 ARG 32 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 2ofgX1 ARG 32 HD2 0.00 -0.06 0.04 -0.04 3.22 3.17 2ofgX1 ARG 32 HD3 0.00 -0.03 0.06 -0.04 3.22 3.22 2ofgX1 LEU 33 H 0.01 0.32 -0.42 -0.55 8.37 7.74 2ofgX1 LEU 33 HA 0.00 0.09 0.59 -0.75 4.35 4.27 2ofgX1 LEU 33 HB2 0.01 0.08 0.21 -0.04 1.64 1.90 2ofgX1 LEU 33 HB3 0.00 -0.21 0.20 -0.04 1.64 1.60 2ofgX1 LEU 33 HG 0.01 0.23 -0.01 -0.04 1.64 1.82 2ofgX1 LEU 33 HD13 0.01 -0.05 0.02 -0.04 0.93 0.87 2ofgX1 LEU 33 HD23 0.00 0.00 -0.19 -0.04 0.89 0.67 2ofgX1 LYS 34 H -0.00 0.03 0.15 -0.55 8.42 8.05 2ofgX1 LYS 34 HA 0.00 0.22 0.78 -0.75 4.32 4.57 2ofgX1 LYS 34 HB2 -0.01 -0.10 0.06 -0.04 1.87 1.78 2ofgX1 LYS 34 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 2ofgX1 LYS 34 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.35 2ofgX1 LYS 34 HG3 -0.00 0.17 -0.20 -0.04 1.46 1.39 2ofgX1 LYS 34 HD2 -0.00 0.19 -0.08 -0.04 1.69 1.76 2ofgX1 LYS 34 HD3 -0.00 -0.17 -0.03 -0.04 1.68 1.43 2ofgX1 LYS 34 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2ofgX1 LYS 34 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.96 2ofgX1 GLY 35 H 0.01 0.25 0.14 -0.55 8.43 8.28 2ofgX1 GLY 35 HA2 0.02 -0.03 0.45 -0.51 4.01 3.93 2ofgX1 GLY 35 HA3 -0.01 0.28 0.52 -0.51 4.01 4.29 2ofgX1 VAL 36 H 0.03 0.45 -0.60 -0.55 8.24 7.57 2ofgX1 VAL 36 HA 0.14 -0.08 0.69 -0.75 4.13 4.12 2ofgX1 VAL 36 HB 0.08 -0.03 0.03 -0.04 2.12 2.17 2ofgX1 VAL 36 HG13 0.03 -0.01 -0.33 -0.04 0.97 0.62 2ofgX1 VAL 36 HG23 0.09 -0.04 -0.12 -0.04 0.95 0.83 2ofgX1 ALA 37 H 0.06 0.47 0.42 -0.55 8.40 8.79 2ofgX1 ALA 37 HA 0.02 0.19 0.63 -0.75 4.34 4.43 2ofgX1 ALA 37 HB3 0.02 -0.00 0.03 -0.04 1.41 1.42 2ofgX1 GLU 38 H 0.02 0.43 0.37 -0.55 8.60 8.87 2ofgX1 GLU 38 HA 0.01 0.18 0.74 -0.75 4.29 4.46 2ofgX1 GLU 38 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.01 2ofgX1 GLU 38 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 2ofgX1 GLU 38 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 2ofgX1 GLU 38 HG3 0.00 -0.01 -0.43 -0.04 2.34 1.86 2ofgX1 ALA 39 H 0.00 0.37 0.22 -0.55 8.40 8.44 2ofgX1 ALA 39 HA -0.00 -0.00 0.43 -0.75 4.34 4.02 2ofgX1 ALA 39 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 2ofgX1 SER 40 H -0.01 0.71 0.21 -0.55 8.46 8.82 2ofgX1 SER 40 HA -0.01 -0.00 0.48 -0.75 4.49 4.21 2ofgX1 SER 40 HB2 -0.01 0.15 0.03 -0.04 3.95 4.07 2ofgX1 SER 40 HB3 -0.01 -0.04 -0.05 -0.04 3.93 3.79 2ofgX1 VAL 41 H -0.01 0.09 0.15 -0.55 8.24 7.92 2ofgX1 VAL 41 HA -0.02 0.04 0.59 -0.75 4.13 3.99 2ofgX1 VAL 41 HB -0.02 -0.01 0.15 -0.04 2.12 2.20 2ofgX1 VAL 41 HG13 -0.02 -0.01 -0.00 -0.04 0.97 0.90 2ofgX1 VAL 41 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 2ofgX1 THR 42 H -0.02 0.72 0.27 -0.55 8.28 8.70 2ofgX1 THR 42 HA -0.01 0.10 0.69 -0.75 4.39 4.42 2ofgX1 THR 42 HB -0.01 -0.06 0.08 -0.04 4.32 4.28 2ofgX1 THR 42 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 2ofgX1 VAL 43 H -0.01 0.16 -0.05 -0.55 8.24 7.78 2ofgX1 VAL 43 HA -0.02 0.03 0.51 -0.75 4.13 3.89 2ofgX1 VAL 43 HB -0.01 0.09 0.04 -0.04 2.12 2.20 2ofgX1 VAL 43 HG13 -0.02 -0.01 0.14 -0.04 0.97 1.05 2ofgX1 VAL 43 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 2ofgX1 ALA 44 H -0.01 0.13 0.20 -0.55 8.40 8.17 2ofgX1 ALA 44 HA -0.01 0.04 0.37 -0.75 4.34 3.99 2ofgX1 ALA 44 HB3 -0.01 0.05 0.01 -0.04 1.41 1.43 2ofgX1 THR 45 H -0.01 -0.09 -0.53 -0.55 8.28 7.10 2ofgX1 THR 45 HA -0.01 0.13 0.60 -0.75 4.39 4.35 2ofgX1 THR 45 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 2ofgX1 THR 45 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 2ofgX1 GLY 46 H -0.02 -0.14 0.11 -0.55 8.43 7.83 2ofgX1 GLY 46 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 2ofgX1 GLY 46 HA3 -0.02 0.12 0.35 -0.51 4.01 3.95 2ofgX1 ARG 47 H -0.02 0.44 0.08 -0.55 8.46 8.40 2ofgX1 ARG 47 HA -0.01 0.28 1.01 -0.75 4.34 4.86 2ofgX1 ARG 47 HB2 -0.01 -0.00 0.03 -0.04 1.90 1.87 2ofgX1 ARG 47 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 2ofgX1 ARG 47 HG2 -0.00 0.10 0.09 -0.04 1.67 1.82 2ofgX1 ARG 47 HG3 -0.01 0.18 -0.34 -0.04 1.67 1.46 2ofgX1 ARG 47 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 2ofgX1 ARG 47 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2ofgX1 LEU 48 H -0.01 0.52 0.23 -0.55 8.37 8.57 2ofgX1 LEU 48 HA -0.01 -0.00 0.86 -0.75 4.35 4.45 2ofgX1 LEU 48 HB2 -0.01 0.01 -0.10 -0.04 1.64 1.50 2ofgX1 LEU 48 HB3 -0.00 0.05 -0.16 -0.04 1.64 1.48 2ofgX1 LEU 48 HG -0.03 0.02 -0.14 -0.04 1.64 1.45 2ofgX1 LEU 48 HD13 -0.03 0.00 -0.13 -0.04 0.93 0.73 2ofgX1 LEU 48 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 2ofgX1 THR 49 H -0.01 0.62 0.26 -0.55 8.28 8.60 2ofgX1 THR 49 HA -0.02 0.20 0.94 -0.75 4.39 4.76 2ofgX1 THR 49 HB -0.02 -0.03 0.13 -0.04 4.32 4.36 2ofgX1 THR 49 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 2ofgX1 VAL 50 H -0.03 0.89 0.46 -0.55 8.24 9.01 2ofgX1 VAL 50 HA 0.01 0.06 0.77 -0.75 4.13 4.21 2ofgX1 VAL 50 HB 0.06 -0.02 -0.03 -0.04 2.12 2.10 2ofgX1 VAL 50 HG13 0.11 0.01 -0.07 -0.04 0.97 0.98 2ofgX1 VAL 50 HG23 0.16 0.01 -0.04 -0.04 0.95 1.04 2ofgX1 THR 51 H -0.00 0.72 0.27 -0.55 8.28 8.72 2ofgX1 THR 51 HA -0.19 0.31 1.01 -0.75 4.39 4.77 2ofgX1 THR 51 HB -0.02 -0.12 0.08 -0.04 4.32 4.22 2ofgX1 THR 51 HG23 -0.05 0.01 -0.27 -0.04 1.22 0.87 2ofgX1 TYR 52 H -0.32 0.76 0.27 -0.55 8.29 8.45 2ofgX1 TYR 52 HA -0.00 0.09 1.00 -0.75 4.56 4.89 2ofgX1 TYR 52 HB2 0.00 0.10 -0.15 -0.04 3.06 2.97 2ofgX1 TYR 52 HB3 -0.00 -0.02 -0.18 -0.04 2.98 2.74 2ofgX1 TYR 52 HD2 0.00 -0.01 -0.40 -0.04 7.15 6.70 2ofgX1 TYR 52 HE2 0.00 -0.00 -0.15 -0.04 6.85 6.66 2ofgX1 ASP 53 H 0.17 0.68 0.19 -0.55 8.40 8.89 2ofgX1 ASP 53 HA 0.14 0.15 0.98 -0.75 4.63 5.14 2ofgX1 ASP 53 HB2 0.06 0.02 0.11 -0.04 2.71 2.86 2ofgX1 ASP 53 HB3 0.05 0.04 0.23 -0.04 2.70 2.98 2ofgX1 PRO 54 HA -0.08 0.03 0.27 -0.51 4.44 4.16 2ofgX1 PRO 54 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 2ofgX1 PRO 54 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 2ofgX1 PRO 54 HG2 0.05 0.07 -0.00 -0.04 2.03 2.11 2ofgX1 PRO 54 HG3 0.11 0.08 0.05 -0.04 2.03 2.23 2ofgX1 PRO 54 HD2 0.09 0.14 0.26 -0.04 3.68 4.13 2ofgX1 PRO 54 HD3 0.25 0.21 0.15 -0.04 3.65 4.22 2ofgX1 LYS 55 H 0.03 0.12 -0.43 -0.55 8.42 7.58 2ofgX1 LYS 55 HA 0.00 0.11 0.27 -0.75 4.32 3.95 2ofgX1 LYS 55 HB2 0.01 0.04 0.14 -0.04 1.87 2.01 2ofgX1 LYS 55 HB3 0.02 -0.01 0.06 -0.04 1.79 1.81 2ofgX1 LYS 55 HG2 0.02 -0.03 -0.10 -0.04 1.46 1.31 2ofgX1 LYS 55 HG3 0.01 0.03 -0.13 -0.04 1.46 1.33 2ofgX1 LYS 55 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 2ofgX1 LYS 55 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2ofgX1 LYS 55 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2ofgX1 LYS 55 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2ofgX1 GLN 56 H -0.02 0.06 -0.97 -0.55 8.47 6.99 2ofgX1 GLN 56 HA -0.01 0.13 0.45 -0.75 4.36 4.17 2ofgX1 GLN 56 HB2 -0.00 0.02 -0.21 -0.04 2.15 1.91 2ofgX1 GLN 56 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 2ofgX1 GLN 56 HG2 -0.01 0.07 0.14 -0.04 2.40 2.56 2ofgX1 GLN 56 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.35 2ofgX1 GLN 56 HE21 -0.01 0.03 0.07 -0.04 6.97 7.02 2ofgX1 GLN 56 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.59 2ofgX1 VAL 57 H -0.05 0.30 0.07 -0.55 8.24 8.01 2ofgX1 VAL 57 HA -0.08 -0.03 0.55 -0.75 4.13 3.82 2ofgX1 VAL 57 HB -0.04 0.24 -0.15 -0.04 2.12 2.13 2ofgX1 VAL 57 HG13 -0.03 0.05 -0.19 -0.04 0.97 0.75 2ofgX1 VAL 57 HG23 -0.05 -0.05 0.00 -0.04 0.95 0.82 2ofgX1 SER 58 H -0.16 -0.00 0.11 -0.55 8.46 7.86 2ofgX1 SER 58 HA -0.48 0.26 0.69 -0.75 4.49 4.20 2ofgX1 SER 58 HB2 -0.47 0.12 -0.30 -0.04 3.95 3.25 2ofgX1 SER 58 HB3 -0.30 -0.03 0.05 -0.04 3.93 3.61 2ofgX1 GLU 59 H -0.23 0.18 0.16 -0.55 8.60 8.16 2ofgX1 GLU 59 HA -0.08 0.14 0.42 -0.75 4.29 4.02 2ofgX1 GLU 59 HB2 -0.06 0.00 0.10 -0.04 2.09 2.09 2ofgX1 GLU 59 HB3 -0.03 0.06 0.06 -0.04 1.99 2.03 2ofgX1 GLU 59 HG2 -0.03 0.08 0.04 -0.04 2.34 2.39 2ofgX1 GLU 59 HG3 -0.05 0.04 0.02 -0.04 2.34 2.31 2ofgX1 ILE 60 H -0.08 0.04 0.02 -0.55 8.25 7.68 2ofgX1 ILE 60 HA -0.03 0.10 0.36 -0.75 4.18 3.87 2ofgX1 ILE 60 HB -0.04 0.03 0.05 -0.04 1.89 1.89 2ofgX1 ILE 60 HG12 -0.06 -0.17 0.14 -0.04 1.49 1.37 2ofgX1 ILE 60 HG13 -0.03 0.13 0.06 -0.04 1.21 1.33 2ofgX1 ILE 60 HG23 -0.02 0.04 -0.00 -0.04 0.93 0.90 2ofgX1 ILE 60 HD13 -0.03 0.02 0.00 -0.04 0.88 0.84 2ofgX1 THR 61 H -0.06 0.04 -0.38 -0.55 8.28 7.33 2ofgX1 THR 61 HA -0.01 0.05 0.35 -0.75 4.39 4.03 2ofgX1 THR 61 HB -0.03 0.18 0.02 -0.04 4.32 4.45 2ofgX1 THR 61 HG23 0.00 -0.06 0.07 -0.04 1.22 1.20 2ofgX1 ILE 62 H -0.02 0.27 -0.39 -0.55 8.25 7.56 2ofgX1 ILE 62 HA 0.02 0.10 0.51 -0.75 4.18 4.05 2ofgX1 ILE 62 HB 0.02 0.03 -0.04 -0.04 1.89 1.86 2ofgX1 ILE 62 HG12 0.07 -0.00 -0.02 -0.04 1.49 1.49 2ofgX1 ILE 62 HG13 0.00 0.11 0.16 -0.04 1.21 1.44 2ofgX1 ILE 62 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 2ofgX1 ILE 62 HD13 0.11 -0.02 -0.08 -0.04 0.88 0.85 2ofgX1 GLN 63 H -0.00 0.36 -0.12 -0.55 8.47 8.17 2ofgX1 GLN 63 HA 0.01 0.00 0.41 -0.75 4.36 4.03 2ofgX1 GLN 63 HB2 -0.00 0.05 0.07 -0.04 2.15 2.23 2ofgX1 GLN 63 HB3 -0.01 0.05 0.16 -0.04 2.02 2.19 2ofgX1 GLN 63 HG2 0.00 0.02 -0.06 -0.04 2.40 2.32 2ofgX1 GLN 63 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 2ofgX1 GLN 63 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 2ofgX1 GLN 63 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.60 2ofgX1 GLU 64 H -0.00 0.79 -0.03 -0.55 8.60 8.81 2ofgX1 GLU 64 HA 0.01 0.01 0.39 -0.75 4.29 3.94 2ofgX1 GLU 64 HB2 0.00 0.12 0.09 -0.04 2.09 2.26 2ofgX1 GLU 64 HB3 0.00 0.04 -0.05 -0.04 1.99 1.94 2ofgX1 GLU 64 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 2ofgX1 GLU 64 HG3 -0.01 0.03 -0.14 -0.04 2.34 2.18 2ofgX1 ARG 65 H 0.01 0.28 -0.29 -0.55 8.46 7.91 2ofgX1 ARG 65 HA 0.02 0.12 0.22 -0.75 4.34 3.94 2ofgX1 ARG 65 HB2 0.02 0.06 0.09 -0.04 1.90 2.03 2ofgX1 ARG 65 HB3 0.02 -0.04 -0.04 -0.04 1.80 1.71 2ofgX1 ARG 65 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.56 2ofgX1 ARG 65 HG3 0.02 -0.00 0.02 -0.04 1.67 1.67 2ofgX1 ARG 65 HD2 0.02 0.18 0.08 -0.04 3.22 3.46 2ofgX1 ARG 65 HD3 0.03 -0.10 -0.10 -0.04 3.22 3.02 2ofgX1 ILE 66 H 0.03 0.61 -0.08 -0.55 8.25 8.25 2ofgX1 ILE 66 HA 0.08 0.00 0.26 -0.75 4.18 3.77 2ofgX1 ILE 66 HB 0.04 0.05 -0.02 -0.04 1.89 1.92 2ofgX1 ILE 66 HG12 0.02 -0.07 -0.11 -0.04 1.49 1.28 2ofgX1 ILE 66 HG13 0.02 0.10 0.00 -0.04 1.21 1.29 2ofgX1 ILE 66 HG23 0.08 0.03 -0.46 -0.04 0.93 0.54 2ofgX1 ILE 66 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 2ofgX1 ALA 67 H 0.03 0.64 -0.14 -0.55 8.40 8.39 2ofgX1 ALA 67 HA 0.03 0.10 0.49 -0.75 4.34 4.21 2ofgX1 ALA 67 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 2ofgX1 ALA 68 H 0.02 0.46 -0.18 -0.55 8.40 8.16 2ofgX1 ALA 68 HA 0.01 0.02 0.56 -0.75 4.34 4.18 2ofgX1 ALA 68 HB3 0.01 -0.00 0.17 -0.04 1.41 1.55 2ofgX1 LEU 69 H 0.04 0.11 -0.96 -0.55 8.37 7.01 2ofgX1 LEU 69 HA 0.03 0.07 0.27 -0.75 4.35 3.97 2ofgX1 LEU 69 HB2 0.22 0.05 0.04 -0.04 1.64 1.90 2ofgX1 LEU 69 HB3 0.25 -0.14 0.11 -0.04 1.64 1.82 2ofgX1 LEU 69 HG 0.07 0.29 -0.30 -0.04 1.64 1.66 2ofgX1 LEU 69 HD13 0.10 -0.05 -0.16 -0.04 0.93 0.78 2ofgX1 LEU 69 HD23 0.07 -0.01 0.10 -0.04 0.89 1.01 2ofgX1 GLY 70 H -0.00 0.43 0.19 -0.55 8.43 8.50 2ofgX1 GLY 70 HA2 -0.06 0.04 0.41 -0.51 4.01 3.89 2ofgX1 GLY 70 HA3 -0.16 0.06 0.63 -0.51 4.01 4.03 2ofgX1 TYR 71 H 0.11 0.32 -0.06 -0.55 8.29 8.11 2ofgX1 TYR 71 HA 0.00 0.16 0.66 -0.75 4.56 4.63 2ofgX1 TYR 71 HB2 0.00 0.11 -0.01 -0.04 3.06 3.12 2ofgX1 TYR 71 HB3 0.00 -0.15 0.01 -0.04 2.98 2.81 2ofgX1 TYR 71 HD2 0.00 0.13 -0.16 -0.04 7.15 7.08 2ofgX1 TYR 71 HE2 0.00 0.07 -0.00 -0.04 6.85 6.88 2ofgX1 THR 72 H 0.18 0.03 0.12 -0.55 8.28 8.07 2ofgX1 THR 72 HA 0.06 0.20 0.75 -0.75 4.39 4.65 2ofgX1 THR 72 HB 0.05 -0.08 -0.02 -0.04 4.32 4.23 2ofgX1 THR 72 HG23 0.03 0.03 -0.04 -0.04 1.22 1.19 2ofgX1 LEU 73 H 0.03 0.29 0.17 -0.55 8.37 8.32 2ofgX1 LEU 73 HA 0.02 0.31 0.73 -0.75 4.35 4.66 2ofgX1 LEU 73 HB2 0.02 0.01 0.02 -0.04 1.64 1.65 2ofgX1 LEU 73 HB3 0.03 0.02 -0.18 -0.04 1.64 1.46 2ofgX1 LEU 73 HG 0.02 -0.03 -0.28 -0.04 1.64 1.32 2ofgX1 LEU 73 HD13 0.02 0.02 -0.24 -0.04 0.93 0.69 2ofgX1 LEU 73 HD23 0.02 0.00 -0.02 -0.04 0.89 0.86 2ofgX1 ALA 74 H 0.02 0.54 0.21 -0.55 8.40 8.61 2ofgX1 ALA 74 HA 0.02 0.07 0.54 -0.75 4.34 4.21 2ofgX1 ALA 74 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 2ofgX1 GLU 75 H 0.02 0.17 0.12 -0.55 8.60 8.36 2ofgX1 GLU 75 HA 0.03 0.25 0.78 -0.75 4.29 4.59 2ofgX1 GLU 75 HB2 0.05 -0.02 0.01 -0.04 2.09 2.10 2ofgX1 GLU 75 HB3 0.04 -0.05 0.13 -0.04 1.99 2.07 2ofgX1 GLU 75 HG2 0.06 0.06 -0.19 -0.04 2.34 2.23 2ofgX1 GLU 75 HG3 0.08 0.04 -0.15 -0.04 2.34 2.28 2ofgX1 PRO 76 HA 0.01 0.10 0.44 -0.51 4.44 4.48 2ofgX1 PRO 76 HB2 0.01 0.02 0.20 -0.04 2.28 2.47 2ofgX1 PRO 76 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2ofgX1 PRO 76 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 2ofgX1 PRO 76 HG3 0.01 0.07 0.14 -0.04 2.03 2.21 2ofgX1 PRO 76 HD2 0.02 0.15 0.24 -0.04 3.68 4.06 2ofgX1 PRO 76 HD3 0.02 0.19 0.38 -0.04 3.65 4.20 2ofgX1 LYS 77 H 0.02 0.48 -0.08 -0.55 8.42 8.29 2ofgX1 LYS 77 HA 0.04 0.08 -0.01 -0.75 4.32 3.67 2ofgX1 LYS 77 HB2 0.04 0.04 0.05 -0.04 1.87 1.95 2ofgX1 LYS 77 HB3 0.02 -0.03 0.03 -0.04 1.79 1.78 2ofgX1 LYS 77 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 2ofgX1 LYS 77 HG3 0.07 0.01 -0.01 -0.04 1.46 1.49 2ofgX1 LYS 77 HD2 0.03 -0.03 0.00 -0.04 1.69 1.66 2ofgX1 LYS 77 HD3 0.03 0.03 -0.00 -0.04 1.68 1.69 2ofgX1 LYS 77 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2ofgX1 LYS 77 HE3 0.08 0.05 -0.02 -0.04 2.99 3.07 2ofgX1 SER 78 H 0.01 0.09 -0.31 -0.55 8.46 7.70 2ofgX1 SER 78 HA 0.01 -0.01 0.29 -0.75 4.49 4.03 2ofgX1 SER 78 HB2 0.01 0.17 -0.10 -0.04 3.95 3.99 2ofgX1 SER 78 HB3 0.01 0.07 -0.01 -0.04 3.93 3.96 2ofgX1 SER 79 H 0.01 0.01 -0.51 -0.55 8.46 7.43 2ofgX1 SER 79 HA 0.01 0.15 0.04 -0.75 4.49 3.93 2ofgX1 SER 79 HB2 0.02 0.08 0.01 -0.04 3.95 4.03 2ofgX1 SER 79 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 2ofgX1 VAL 80 H 0.01 0.66 0.32 -0.55 8.24 8.68 2ofgX1 VAL 80 HA 0.00 0.02 0.51 -0.75 4.13 3.91 2ofgX1 VAL 80 HB 0.00 -0.03 0.05 -0.04 2.12 2.10 2ofgX1 VAL 80 HG13 0.00 0.03 0.03 -0.04 0.97 1.00 2ofgX1 VAL 80 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.86 2ofgX1 THR 81 H -0.00 0.30 0.25 -0.55 8.28 8.27 2ofgX1 THR 81 HA -0.00 0.01 0.47 -0.75 4.39 4.12 2ofgX1 THR 81 HB 0.00 0.03 -0.03 -0.04 4.32 4.28 2ofgX1 THR 81 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 2ofgX1 LEU 82 H -0.01 0.12 0.05 -0.55 8.37 7.98 2ofgX1 LEU 82 HA -0.03 0.20 0.71 -0.75 4.35 4.47 2ofgX1 LEU 82 HB2 -0.03 0.15 -0.21 -0.04 1.64 1.51 2ofgX1 LEU 82 HB3 -0.05 -0.07 0.05 -0.04 1.64 1.54 2ofgX1 LEU 82 HG -0.13 -0.19 -0.06 -0.04 1.64 1.22 2ofgX1 LEU 82 HD13 -0.05 0.04 0.04 -0.04 0.93 0.92 2ofgX1 LEU 82 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.80 2ofgX1 ASN 83 H -0.08 0.15 0.13 -0.55 8.53 8.18 2ofgX1 ASN 83 HA -0.16 0.03 0.34 -0.75 4.76 4.21 2ofgX1 ASN 83 HB2 0.02 -0.05 -0.03 -0.04 2.88 2.79 2ofgX1 ASN 83 HB3 0.01 0.19 0.04 -0.04 2.79 2.98 2ofgX1 ASN 83 HD21 0.05 0.04 0.04 -0.04 7.03 7.11 2ofgX1 ASN 83 HD22 0.09 0.00 0.06 -0.04 7.74 7.86 2ofgX1 GLY 84 H -0.16 -0.01 -0.67 -0.55 8.43 7.05 2ofgX1 GLY 84 HA2 -0.05 0.14 0.27 -0.51 4.01 3.85 2ofgX1 GLY 84 HA3 -0.08 -0.00 0.30 -0.51 4.01 3.71 2ofgX1 HIS 85 H -0.15 0.62 0.01 -0.55 8.41 8.34 2ofgX1 HIS 85 HA 0.03 -0.03 0.32 -0.75 4.63 4.20 2ofgX1 HIS 85 HB2 0.04 0.09 0.08 -0.04 3.26 3.43 2ofgX1 HIS 85 HB3 0.06 -0.08 0.07 -0.04 3.20 3.20 2ofgX1 HIS 85 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.92 2ofgX1 HIS 85 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 2ofgX1 LYS 86 H 0.17 -0.05 0.17 -0.55 8.42 8.15 2ofgX1 LYS 86 HA 0.10 0.22 0.90 -0.75 4.32 4.78 2ofgX1 LYS 86 HB2 0.09 -0.06 0.03 -0.04 1.87 1.89 2ofgX1 LYS 86 HB3 0.13 0.07 -0.02 -0.04 1.79 1.94 2ofgX1 LYS 86 HG2 0.11 -0.03 -0.00 -0.04 1.46 1.49 2ofgX1 LYS 86 HG3 0.07 0.03 0.09 -0.04 1.46 1.61 2ofgX1 LYS 86 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.61 2ofgX1 LYS 86 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 2ofgX1 LYS 86 HE2 0.04 0.05 -0.03 -0.04 2.99 3.02 2ofgX1 LYS 86 HE3 0.05 -0.17 -0.65 -0.04 2.99 2.18 2ofgX1 HIS 87 H 0.13 -0.13 0.12 -0.55 8.41 7.99 2ofgX1 HIS 87 HA 0.06 -0.02 0.39 -0.75 4.63 4.31 2ofgX1 HIS 87 HB2 0.05 -0.08 -0.17 -0.04 3.26 3.02 2ofgX1 HIS 87 HB3 0.08 0.15 0.26 -0.04 3.20 3.65 2ofgX1 HIS 87 HD2 0.01 -0.07 0.03 -0.04 6.97 6.90 2ofgX1 HIS 87 HE1 0.03 -0.04 0.03 -0.04 7.75 7.72 2ofgX1 PRO 88 HA -0.10 0.08 0.59 -0.51 4.44 4.50 2ofgX1 PRO 88 HB2 -0.08 0.05 0.03 -0.04 2.28 2.24 2ofgX1 PRO 88 HB3 -0.12 -0.00 0.12 -0.04 2.02 1.98 2ofgX1 PRO 88 HG2 -0.30 0.05 0.06 -0.04 2.03 1.80 2ofgX1 PRO 88 HG3 -0.22 0.02 0.07 -0.04 2.03 1.86 2ofgX1 PRO 88 HD2 -1.38 0.09 0.24 -0.04 3.68 2.58 2ofgX1 PRO 88 HD3 -0.30 0.07 0.15 -0.04 3.65 3.53 2ofgX1 HIS 89 H -0.23 0.28 0.25 -0.55 8.41 8.16 2ofgX1 HIS 89 HA 0.09 0.07 0.50 -0.75 4.63 4.54 2ofgX1 HIS 89 HB2 0.07 -0.07 0.11 -0.04 3.26 3.33 2ofgX1 HIS 89 HB3 0.10 0.20 -0.13 -0.04 3.20 3.33 2ofgX1 HIS 89 HD2 0.04 -0.04 -0.16 -0.04 6.97 6.76 2ofgX1 HIS 89 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.68 2ofgX1 SER 90 H 0.22 0.26 0.21 -0.55 8.46 8.61 2ofgX1 SER 90 HA 0.16 0.03 0.25 -0.75 4.49 4.18 2ofgX1 SER 90 HB2 0.05 -0.06 0.28 -0.04 3.95 4.17 2ofgX1 SER 90 HB3 -0.00 0.07 0.30 -0.04 3.93 4.25 2ofgX1 HIS 91 H 0.11 0.37 0.26 -0.55 8.41 8.60 2ofgX1 HIS 91 HA 0.02 0.07 0.40 -0.75 4.63 4.37 2ofgX1 HIS 91 HB2 0.04 -0.05 -0.24 -0.04 3.26 2.97 2ofgX1 HIS 91 HB3 0.03 0.04 0.05 -0.04 3.20 3.27 2ofgX1 HIS 91 HD2 0.02 0.06 0.12 -0.04 6.97 7.12 2ofgX1 HIS 91 HE1 0.02 -0.02 0.06 -0.04 7.75 7.77 2ofgX1 ARG 92 H 0.01 0.33 0.22 -0.55 8.46 8.46 2ofgX1 ARG 92 HA 0.06 0.10 0.28 -0.75 4.34 4.03 2ofgX1 ARG 92 HB2 0.03 -0.06 0.21 -0.04 1.90 2.03 2ofgX1 ARG 92 HB3 0.02 0.23 0.30 -0.04 1.80 2.31 2ofgX1 ARG 92 HG2 -0.04 -0.04 -0.26 -0.04 1.67 1.29 2ofgX1 ARG 92 HG3 -0.01 -0.03 -0.12 -0.04 1.67 1.46 2ofgX1 ARG 92 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.11 2ofgX1 ARG 92 HD3 0.01 0.00 -0.01 -0.04 3.22 3.17 2ofgX1 GLU 93 H 0.03 0.16 0.05 -0.55 8.60 8.29 2ofgX1 GLU 93 HA 0.02 -0.03 0.40 -0.75 4.29 3.93 2ofgX1 GLU 93 HB2 0.03 0.16 0.43 -0.04 2.09 2.67 2ofgX1 GLU 93 HB3 0.04 0.03 -0.04 -0.04 1.99 1.98 2ofgX1 GLU 93 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 2ofgX1 GLU 93 HG3 0.00 0.00 -0.15 -0.04 2.34 2.15 2ofgX1 GLU 94 H 0.03 -0.02 0.21 -0.55 8.60 8.28 2ofgX1 GLU 94 HA 0.18 0.18 0.67 -0.75 4.29 4.56 2ofgX1 GLU 94 HB2 0.10 0.04 0.13 -0.04 2.09 2.33 2ofgX1 GLU 94 HB3 0.07 0.12 -0.23 -0.04 1.99 1.92 2ofgX1 GLU 94 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.26 2ofgX1 GLU 94 HG3 0.04 0.06 -0.06 -0.04 2.34 2.35 2ofgX1 GLY 95 H 0.01 -0.08 0.15 -0.55 8.43 7.97 2ofgX1 GLY 95 HA2 0.05 0.12 0.26 -0.51 4.01 3.92 2ofgX1 GLY 95 HA3 0.00 0.01 0.39 -0.51 4.01 3.91 2ofgX1 HIS 96 H 0.25 0.63 0.50 -0.55 8.41 9.25 2ofgX1 HIS 96 HA 0.03 0.03 0.55 -0.75 4.63 4.49 2ofgX1 HIS 96 HB2 0.03 0.02 0.15 -0.04 3.26 3.41 2ofgX1 HIS 96 HB3 0.06 0.01 0.03 -0.04 3.20 3.25 2ofgX1 HIS 96 HD2 0.04 0.01 0.01 -0.04 6.97 6.99 2ofgX1 HIS 96 HE1 0.02 -0.00 0.00 -0.04 7.75 7.72 2ofgX1 SER 97 H 0.12 0.28 0.27 -0.55 8.46 8.59 2ofgX1 SER 97 HA -0.12 0.08 0.49 -0.75 4.49 4.19 2ofgX1 SER 97 HB2 -0.01 0.15 -0.22 -0.04 3.95 3.83 2ofgX1 SER 97 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.81 2ofgX1 HIS 98 H -0.16 0.32 0.24 -0.55 8.41 8.27 2ofgX1 HIS 98 HA 0.03 0.04 0.34 -0.75 4.63 4.29 2ofgX1 HIS 98 HB2 0.03 -0.04 0.22 -0.04 3.26 3.44 2ofgX1 HIS 98 HB3 0.03 0.17 0.37 -0.04 3.20 3.72 2ofgX1 HIS 98 HD2 0.04 -0.00 -0.23 -0.04 6.97 6.73 2ofgX1 HIS 98 HE1 0.03 0.00 -0.11 -0.04 7.75 7.62 2ofgX1 SER 99 H 0.21 0.34 0.24 -0.55 8.46 8.71 2ofgX1 SER 99 HA 0.11 0.09 0.37 -0.75 4.49 4.31 2ofgX1 SER 99 HB2 0.04 -0.02 0.16 -0.04 3.95 4.10 2ofgX1 SER 99 HB3 0.03 0.14 0.10 -0.04 3.93 4.16 2ofgX1 HIS 100 H 0.10 0.31 0.21 -0.55 8.41 8.49 2ofgX1 HIS 100 HA 0.03 0.09 0.57 -0.75 4.63 4.56 2ofgX1 HIS 100 HB2 0.05 0.14 -0.10 -0.04 3.26 3.31 2ofgX1 HIS 100 HB3 0.05 -0.03 -0.11 -0.04 3.20 3.08 2ofgX1 HIS 100 HD2 0.02 0.05 0.09 -0.04 6.97 7.08 2ofgX1 HIS 100 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.64 2ofgX1 GLY 101 H -0.79 0.23 0.16 -0.55 8.43 7.49 2ofgX1 GLY 101 HA2 -0.30 0.04 0.40 -0.51 4.01 3.65 2ofgX1 GLY 101 HA3 -0.17 0.09 0.44 -0.51 4.01 3.87 2ofgX1 ALA 102 H -0.12 0.31 0.22 -0.55 8.40 8.26 2ofgX1 ALA 102 HA -0.06 0.11 0.58 -0.75 4.34 4.22 2ofgX1 ALA 102 HB3 -0.03 0.03 -0.06 -0.04 1.41 1.31 2ofgX1 GLY 103 H 0.00 0.20 0.09 -0.55 8.43 8.17 2ofgX1 GLY 103 HA2 0.04 -0.00 0.36 -0.51 4.01 3.90 2ofgX1 GLY 103 HA3 0.02 0.13 0.51 -0.51 4.01 4.16 2ofgX1 GLU 104 H 0.08 0.18 0.02 -0.55 8.60 8.33 2ofgX1 GLU 104 HA 0.05 0.18 0.74 -0.75 4.29 4.51 2ofgX1 GLU 104 HB2 0.03 0.02 -0.29 -0.04 2.09 1.80 2ofgX1 GLU 104 HB3 0.03 0.01 0.09 -0.04 1.99 2.08 2ofgX1 GLU 104 HG2 0.01 -0.03 0.11 -0.04 2.34 2.39 2ofgX1 GLU 104 HG3 0.02 0.05 0.05 -0.04 2.34 2.41 2ofgX1 PHE 105 H 0.19 0.18 -0.00 -0.55 8.34 8.15 2ofgX1 PHE 105 HA 0.00 0.11 0.43 -0.75 4.62 4.41 2ofgX1 PHE 105 HB2 -0.00 -0.05 0.10 -0.04 3.15 3.16 2ofgX1 PHE 105 HB3 -0.00 0.02 0.18 -0.04 3.06 3.22 2ofgX1 PHE 105 HD2 0.00 -0.03 0.02 -0.04 7.28 7.24 2ofgX1 PHE 105 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 2ofgX1 PHE 105 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 2ofgX1 ASN 106 H -0.10 0.49 0.34 -0.55 8.53 8.71 2ofgX1 ASN 106 HA -0.07 0.08 0.69 -0.75 4.76 4.69 2ofgX1 ASN 106 HB2 -0.07 0.04 0.13 -0.04 2.88 2.93 2ofgX1 ASN 106 HB3 -0.07 -0.02 -0.06 -0.04 2.79 2.61 2ofgX1 ASN 106 HD21 -0.01 0.19 -0.07 -0.04 7.03 7.10 2ofgX1 ASN 106 HD22 0.00 -0.02 -0.08 -0.04 7.74 7.60 2ofgX1 LEU 107 H -0.10 0.25 0.18 -0.55 8.37 8.16 2ofgX1 LEU 107 HA -0.13 0.07 0.53 -0.75 4.35 4.07 2ofgX1 LEU 107 HB2 -0.12 -0.01 0.06 -0.04 1.64 1.53 2ofgX1 LEU 107 HB3 -0.32 0.12 -0.14 -0.04 1.64 1.26 2ofgX1 LEU 107 HG -0.04 -0.03 -0.11 -0.04 1.64 1.42 2ofgX1 LEU 107 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 2ofgX1 LEU 107 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.74 2ofgX1 LYS 108 H -0.06 0.34 0.21 -0.55 8.42 8.36 2ofgX1 LYS 108 HA -0.02 0.08 0.50 -0.75 4.32 4.12 2ofgX1 LYS 108 HB2 -0.03 0.01 -0.06 -0.04 1.87 1.75 2ofgX1 LYS 108 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.71 2ofgX1 LYS 108 HG2 -0.02 0.11 0.22 -0.04 1.46 1.73 2ofgX1 LYS 108 HG3 -0.03 -0.02 -0.22 -0.04 1.46 1.15 2ofgX1 LYS 108 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2ofgX1 LYS 108 HD3 -0.01 0.02 0.00 -0.04 1.68 1.66 2ofgX1 LYS 108 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 2ofgX1 LYS 108 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.87 2ofgX1 GLN 109 H -0.01 0.09 0.09 -0.55 8.47 8.09 2ofgX1 GLN 109 HA -0.01 0.14 0.53 -0.75 4.36 4.26 2ofgX1 GLN 109 HB2 -0.02 0.03 -0.36 -0.04 2.15 1.76 2ofgX1 GLN 109 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.92 2ofgX1 GLN 109 HG2 -0.01 0.06 0.19 -0.04 2.40 2.60 2ofgX1 GLN 109 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 2ofgX1 GLN 109 HE21 -0.01 -0.04 0.05 -0.04 6.97 6.93 2ofgX1 GLN 109 HE22 -0.01 -0.08 -0.03 -0.04 7.69 7.54 2ofgX1 GLU 110 H -0.01 0.12 0.12 -0.55 8.60 8.29 2ofgX1 GLU 110 HA -0.00 0.05 0.40 -0.75 4.29 3.98 2ofgX1 GLU 110 HB2 -0.01 0.15 -0.16 -0.04 2.09 2.03 2ofgX1 GLU 110 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 2ofgX1 GLU 110 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.34 2ofgX1 GLU 110 HG3 -0.00 0.04 0.06 -0.04 2.34 2.39 2ofgX1 LEU 111 H -0.00 0.40 -0.16 -0.55 8.37 8.06 2ofgX1 LEU 111 HA -0.00 0.10 0.30 -0.75 4.35 3.99 2ofgX1 LEU 111 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 2ofgX1 LEU 111 HB3 -0.00 0.16 -0.02 -0.04 1.64 1.74 2ofgX1 LEU 111 HG -0.00 -0.05 -0.20 -0.04 1.64 1.34 2ofgX1 LEU 111 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 2ofgX1 LEU 111 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82