============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 6 0.900 -7.113 -23.365 -17.618 -99.200 -91.000 PHE 22 1.000 2.207 -8.337 -0.610 -99.200 -91.000 TRP 26 1.040 -7.305 2.308 -5.702 -99.200 -91.000 TRP6 26 1.020 -5.388 2.065 -4.289 -99.200 -91.000 PHE 36 1.000 -8.402 6.781 -4.186 -99.200 -91.000 TYR 40 0.840 0.927 -1.993 5.527 -99.200 -91.000 TYR 51 0.840 -5.122 2.609 9.504 -99.200 -91.000 TYR 72 0.840 2.096 -8.458 5.905 -99.200 -91.000 TYR 77 0.840 -10.787 0.793 4.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h45A25 GLY 1 HA2 0.03 -0.02 0.17 -0.51 4.01 3.67 2h45A25 GLY 1 HA3 0.03 -0.06 0.20 -0.51 4.01 3.66 2h45A25 PRO 2 HA 0.03 0.04 0.41 -0.51 4.44 4.41 2h45A25 PRO 2 HB2 0.06 -0.12 0.03 -0.04 2.28 2.22 2h45A25 PRO 2 HB3 0.03 0.05 0.13 -0.04 2.02 2.18 2h45A25 PRO 2 HG2 0.04 -0.01 0.10 -0.04 2.03 2.12 2h45A25 PRO 2 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2h45A25 PRO 2 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2h45A25 PRO 2 HD3 0.01 0.17 0.15 -0.04 3.65 3.95 2h45A25 LEU 3 H 0.03 0.11 0.16 -0.55 8.37 8.12 2h45A25 LEU 3 HA 0.01 0.17 0.35 -0.75 4.35 4.14 2h45A25 LEU 3 HB2 0.01 -0.05 0.15 -0.04 1.64 1.72 2h45A25 LEU 3 HB3 -0.00 -0.02 0.13 -0.04 1.64 1.70 2h45A25 LEU 3 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 2h45A25 LEU 3 HD13 -0.01 0.01 0.05 -0.04 0.93 0.93 2h45A25 LEU 3 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 2h45A25 GLY 4 H 0.12 0.03 -1.54 -0.55 8.43 6.49 2h45A25 GLY 4 HA2 0.05 -0.04 0.36 -0.51 4.01 3.86 2h45A25 GLY 4 HA3 0.23 0.01 0.24 -0.51 4.01 3.98 2h45A25 SER 5 H -0.04 0.09 0.19 -0.55 8.46 8.15 2h45A25 SER 5 HA -0.33 0.24 0.56 -0.75 4.49 4.20 2h45A25 SER 5 HB2 -0.09 0.02 0.13 -0.04 3.95 3.97 2h45A25 SER 5 HB3 -0.08 0.07 0.12 -0.04 3.93 4.00 2h45A25 HIS 6 H 0.12 -0.01 -0.33 -0.55 8.41 7.65 2h45A25 HIS 6 HA -0.00 0.01 0.23 -0.75 4.63 4.11 2h45A25 HIS 6 HB2 -0.00 0.05 0.10 -0.04 3.26 3.37 2h45A25 HIS 6 HB3 -0.00 0.00 0.05 -0.04 3.20 3.21 2h45A25 HIS 6 HD2 -0.00 -0.03 -0.10 -0.04 6.97 6.80 2h45A25 HIS 6 HE1 -0.00 0.04 0.02 -0.04 7.75 7.76 2h45A25 LEU 7 H 0.03 -0.03 -0.37 -0.55 8.37 7.45 2h45A25 LEU 7 HA -0.00 0.08 0.38 -0.75 4.35 4.05 2h45A25 LEU 7 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 2h45A25 LEU 7 HB3 -0.00 -0.01 0.09 -0.04 1.64 1.67 2h45A25 LEU 7 HG 0.02 0.00 -0.00 -0.04 1.64 1.62 2h45A25 LEU 7 HD13 0.01 0.01 0.06 -0.04 0.93 0.96 2h45A25 LEU 7 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2h45A25 VAL 8 H 0.03 0.69 0.72 -0.55 8.24 9.13 2h45A25 VAL 8 HA 0.02 0.14 0.81 -0.75 4.13 4.33 2h45A25 VAL 8 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 2h45A25 VAL 8 HG13 0.05 -0.07 -0.28 -0.04 0.97 0.62 2h45A25 VAL 8 HG23 0.05 -0.02 -0.01 -0.04 0.95 0.92 2h45A25 ALA 9 H 0.01 -0.02 -0.00 -0.55 8.40 7.83 2h45A25 ALA 9 HA -0.00 -0.02 0.34 -0.75 4.34 3.90 2h45A25 ALA 9 HB3 -0.01 0.04 0.03 -0.04 1.41 1.44 2h45A25 THR 10 H -0.01 0.05 0.22 -0.55 8.28 8.00 2h45A25 THR 10 HA -0.00 0.12 0.85 -0.75 4.39 4.60 2h45A25 THR 10 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 2h45A25 THR 10 HG23 -0.01 0.08 -0.09 -0.04 1.22 1.15 2h45A25 SER 11 H -0.01 0.01 0.13 -0.55 8.46 8.05 2h45A25 SER 11 HA -0.00 0.15 0.36 -0.75 4.49 4.25 2h45A25 SER 11 HB2 -0.00 -0.21 0.24 -0.04 3.95 3.93 2h45A25 SER 11 HB3 -0.00 0.08 0.15 -0.04 3.93 4.12 2h45A25 GLU 12 H -0.00 0.10 0.15 -0.55 8.60 8.31 2h45A25 GLU 12 HA -0.00 0.16 0.43 -0.75 4.29 4.13 2h45A25 GLU 12 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 2h45A25 GLU 12 HB3 0.01 0.09 0.11 -0.04 1.99 2.16 2h45A25 GLU 12 HG2 0.01 0.06 0.08 -0.04 2.34 2.45 2h45A25 GLU 12 HG3 0.00 -0.05 0.13 -0.04 2.34 2.38 2h45A25 SER 13 H -0.01 -0.00 -0.30 -0.55 8.46 7.61 2h45A25 SER 13 HA -0.02 -0.04 0.24 -0.75 4.49 3.92 2h45A25 SER 13 HB2 -0.02 -0.05 0.06 -0.04 3.95 3.89 2h45A25 SER 13 HB3 -0.02 0.03 -0.31 -0.04 3.93 3.59 2h45A25 VAL 14 H 0.01 0.22 -1.62 -0.55 8.24 6.30 2h45A25 VAL 14 HA 0.02 0.08 0.87 -0.75 4.13 4.34 2h45A25 VAL 14 HB 0.06 0.05 0.02 -0.04 2.12 2.20 2h45A25 VAL 14 HG13 0.14 -0.04 -0.25 -0.04 0.97 0.78 2h45A25 VAL 14 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.86 2h45A25 THR 15 H 0.01 0.06 0.05 -0.55 8.28 7.85 2h45A25 THR 15 HA 0.00 0.24 0.81 -0.75 4.39 4.69 2h45A25 THR 15 HB -0.01 -0.00 0.02 -0.04 4.32 4.28 2h45A25 THR 15 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.94 2h45A25 GLU 16 H -0.00 0.03 -0.04 -0.55 8.60 8.04 2h45A25 GLU 16 HA -0.02 0.04 0.50 -0.75 4.29 4.06 2h45A25 GLU 16 HB2 -0.03 0.01 -0.04 -0.04 2.09 1.99 2h45A25 GLU 16 HB3 -0.05 -0.03 -0.08 -0.04 1.99 1.79 2h45A25 GLU 16 HG2 -0.03 0.05 -0.06 -0.04 2.34 2.26 2h45A25 GLU 16 HG3 -0.03 0.03 -0.05 -0.04 2.34 2.25 2h45A25 ILE 17 H -0.02 0.27 0.25 -0.55 8.25 8.20 2h45A25 ILE 17 HA -0.04 0.36 0.70 -0.75 4.18 4.45 2h45A25 ILE 17 HB -0.00 0.00 -0.02 -0.04 1.89 1.82 2h45A25 ILE 17 HG12 0.04 0.06 -0.51 -0.04 1.49 1.04 2h45A25 ILE 17 HG13 0.01 0.22 -0.47 -0.04 1.21 0.93 2h45A25 ILE 17 HG23 0.02 0.00 0.00 -0.04 0.93 0.91 2h45A25 ILE 17 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 2h45A25 THR 18 H -0.03 0.02 0.12 -0.55 8.28 7.85 2h45A25 THR 18 HA -0.02 0.12 0.39 -0.75 4.39 4.12 2h45A25 THR 18 HB -0.03 0.10 0.07 -0.04 4.32 4.42 2h45A25 THR 18 HG23 -0.02 0.02 0.11 -0.04 1.22 1.29 2h45A25 ALA 19 H -0.07 0.04 -0.18 -0.55 8.40 7.65 2h45A25 ALA 19 HA -0.06 0.22 0.56 -0.75 4.34 4.30 2h45A25 ALA 19 HB3 -0.08 -0.03 0.15 -0.04 1.41 1.40 2h45A25 SER 20 H -0.08 0.88 -1.09 -0.55 8.46 7.63 2h45A25 SER 20 HA -0.11 0.04 0.32 -0.75 4.49 3.99 2h45A25 SER 20 HB2 -0.22 -0.12 -0.13 -0.04 3.95 3.44 2h45A25 SER 20 HB3 -0.07 -0.14 -0.03 -0.04 3.93 3.65 2h45A25 SER 21 H -0.18 -0.27 -0.79 -0.55 8.46 6.67 2h45A25 SER 21 HA -0.47 0.26 0.37 -0.75 4.49 3.90 2h45A25 SER 21 HB2 -0.18 0.05 -0.22 -0.04 3.95 3.56 2h45A25 SER 21 HB3 -0.14 -0.30 -0.21 -0.04 3.93 3.24 2h45A25 PHE 22 H -0.18 0.28 0.25 -0.55 8.34 8.14 2h45A25 PHE 22 HA -0.06 0.17 0.77 -0.75 4.62 4.75 2h45A25 PHE 22 HB2 -0.11 -0.06 -0.00 -0.04 3.15 2.94 2h45A25 PHE 22 HB3 -0.04 0.00 -0.13 -0.04 3.06 2.85 2h45A25 PHE 22 HD2 -0.09 0.02 -0.07 -0.04 7.28 7.09 2h45A25 PHE 22 HE2 -0.01 -0.05 -0.15 -0.04 7.38 7.14 2h45A25 PHE 22 HZ 0.07 -0.12 -0.26 -0.04 7.32 6.97 2h45A25 VAL 23 H 0.12 0.25 0.04 -0.55 8.24 8.10 2h45A25 VAL 23 HA 0.02 0.25 1.04 -0.75 4.13 4.69 2h45A25 VAL 23 HB 0.01 0.01 0.25 -0.04 2.12 2.35 2h45A25 VAL 23 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.77 2h45A25 VAL 23 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.78 2h45A25 VAL 24 H 0.05 0.52 0.18 -0.55 8.24 8.44 2h45A25 VAL 24 HA 0.02 0.19 0.90 -0.75 4.13 4.49 2h45A25 VAL 24 HB 0.20 0.00 0.03 -0.04 2.12 2.30 2h45A25 VAL 24 HG13 0.24 -0.00 -0.19 -0.04 0.97 0.97 2h45A25 VAL 24 HG23 0.04 -0.02 -0.24 -0.04 0.95 0.69 2h45A25 SER 25 H -0.00 0.24 0.19 -0.55 8.46 8.33 2h45A25 SER 25 HA -0.60 0.18 1.10 -0.75 4.49 4.41 2h45A25 SER 25 HB2 -0.31 0.14 0.12 -0.04 3.95 3.86 2h45A25 SER 25 HB3 -0.21 -0.07 -0.09 -0.04 3.93 3.51 2h45A25 TRP 26 H -0.96 0.74 0.29 -0.55 7.97 7.50 2h45A25 TRP 26 HA -0.06 0.16 0.70 -0.75 4.62 4.67 2h45A25 TRP 26 HB2 -0.06 -0.04 0.02 -0.04 3.23 3.10 2h45A25 TRP 26 HB3 -0.08 0.03 -0.24 -0.04 3.23 2.90 2h45A25 TRP 26 HD1 -0.20 -0.04 -0.63 -0.04 7.22 6.30 2h45A25 TRP 26 HE1 -1.72 0.12 -0.16 -0.04 10.20 8.40 2h45A25 TRP 26 HE3 -0.08 0.00 -0.49 -0.04 7.59 6.97 2h45A25 TRP 26 HZ2 -0.39 0.06 -0.34 -0.04 7.44 6.73 2h45A25 TRP 26 HZ3 -0.04 0.03 -0.23 -0.04 7.13 6.85 2h45A25 TRP 26 HH2 -0.03 0.00 -0.32 -0.04 7.19 6.80 2h45A25 VAL 27 H 0.30 0.22 0.09 -0.55 8.24 8.30 2h45A25 VAL 27 HA 0.04 0.16 0.99 -0.75 4.13 4.57 2h45A25 VAL 27 HB 0.10 0.01 0.07 -0.04 2.12 2.26 2h45A25 VAL 27 HG13 0.05 0.01 -0.01 -0.04 0.97 0.98 2h45A25 VAL 27 HG23 0.02 -0.02 -0.20 -0.04 0.95 0.71 2h45A25 SER 28 H 0.15 0.17 0.11 -0.55 8.46 8.34 2h45A25 SER 28 HA 0.50 0.01 0.35 -0.75 4.49 4.60 2h45A25 SER 28 HB2 0.19 -0.07 0.09 -0.04 3.95 4.11 2h45A25 SER 28 HB3 0.42 0.03 0.14 -0.04 3.93 4.48 2h45A25 ALA 29 H 0.25 0.10 0.17 -0.55 8.40 8.38 2h45A25 ALA 29 HA 0.09 0.26 0.87 -0.75 4.34 4.81 2h45A25 ALA 29 HB3 0.07 0.03 0.14 -0.04 1.41 1.62 2h45A25 SER 30 H 0.11 -0.15 -0.18 -0.55 8.46 7.70 2h45A25 SER 30 HA 0.03 0.22 0.52 -0.75 4.49 4.50 2h45A25 SER 30 HB2 0.01 -0.06 -0.25 -0.04 3.95 3.60 2h45A25 SER 30 HB3 -0.00 -0.11 -0.11 -0.04 3.93 3.68 2h45A25 ASP 31 H 0.10 -0.09 0.05 -0.55 8.40 7.91 2h45A25 ASP 31 HA 0.09 0.11 0.41 -0.75 4.63 4.48 2h45A25 ASP 31 HB2 0.04 0.22 -0.08 -0.04 2.71 2.85 2h45A25 ASP 31 HB3 0.04 0.04 0.04 -0.04 2.70 2.78 2h45A25 THR 32 H 0.02 1.31 -0.44 -0.55 8.28 8.61 2h45A25 THR 32 HA 0.00 0.14 0.45 -0.75 4.39 4.22 2h45A25 THR 32 HB -0.01 -0.10 0.17 -0.04 4.32 4.34 2h45A25 THR 32 HG23 0.01 0.00 0.08 -0.04 1.22 1.26 2h45A25 VAL 33 H -0.02 -0.17 -1.15 -0.55 8.24 6.35 2h45A25 VAL 33 HA -0.13 0.07 0.28 -0.75 4.13 3.60 2h45A25 VAL 33 HB -0.25 -0.10 -0.09 -0.04 2.12 1.64 2h45A25 VAL 33 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2h45A25 VAL 33 HG23 -0.89 0.02 -0.09 -0.04 0.95 -0.05 2h45A25 SER 34 H -0.13 1.35 0.52 -0.55 8.46 9.66 2h45A25 SER 34 HA -0.03 0.14 0.74 -0.75 4.49 4.57 2h45A25 SER 34 HB2 -0.06 0.07 -0.11 -0.04 3.95 3.81 2h45A25 SER 34 HB3 -0.03 -0.04 0.04 -0.04 3.93 3.86 2h45A25 GLY 35 H -0.23 0.28 0.18 -0.55 8.43 8.11 2h45A25 GLY 35 HA2 0.02 -0.11 0.17 -0.51 4.01 3.58 2h45A25 GLY 35 HA3 -0.01 0.12 0.42 -0.51 4.01 4.03 2h45A25 PHE 36 H 0.25 1.11 0.32 -0.55 8.34 9.47 2h45A25 PHE 36 HA 0.04 0.15 1.15 -0.75 4.62 5.21 2h45A25 PHE 36 HB2 0.30 -0.03 -0.06 -0.04 3.15 3.33 2h45A25 PHE 36 HB3 0.05 -0.00 -0.08 -0.04 3.06 2.98 2h45A25 PHE 36 HD2 0.01 0.10 -0.26 -0.04 7.28 7.08 2h45A25 PHE 36 HE2 0.13 0.07 -0.09 -0.04 7.38 7.44 2h45A25 PHE 36 HZ 0.21 -0.16 -0.01 -0.04 7.32 7.32 2h45A25 ARG 37 H 0.16 0.84 0.38 -0.55 8.46 9.28 2h45A25 ARG 37 HA 0.18 0.40 1.16 -0.75 4.34 5.32 2h45A25 ARG 37 HB2 0.08 -0.03 -0.17 -0.04 1.90 1.73 2h45A25 ARG 37 HB3 0.17 -0.06 0.05 -0.04 1.80 1.92 2h45A25 ARG 37 HG2 0.27 0.01 -0.22 -0.04 1.67 1.69 2h45A25 ARG 37 HG3 0.14 0.03 -0.12 -0.04 1.67 1.68 2h45A25 ARG 37 HD2 -0.11 -0.00 -0.14 -0.04 3.22 2.92 2h45A25 ARG 37 HD3 -0.04 -0.01 -0.13 -0.04 3.22 2.99 2h45A25 VAL 38 H 0.20 0.74 0.37 -0.55 8.24 9.01 2h45A25 VAL 38 HA 0.06 0.27 1.15 -0.75 4.13 4.85 2h45A25 VAL 38 HB 0.21 -0.03 0.07 -0.04 2.12 2.33 2h45A25 VAL 38 HG13 0.15 0.01 -0.20 -0.04 0.97 0.89 2h45A25 VAL 38 HG23 0.12 0.00 -0.24 -0.04 0.95 0.80 2h45A25 GLU 39 H 0.15 0.59 0.38 -0.55 8.60 9.17 2h45A25 GLU 39 HA -0.09 0.50 1.22 -0.75 4.29 5.17 2h45A25 GLU 39 HB2 0.35 -0.04 -0.09 -0.04 2.09 2.26 2h45A25 GLU 39 HB3 0.25 -0.04 0.12 -0.04 1.99 2.28 2h45A25 GLU 39 HG2 -0.22 -0.02 -0.22 -0.04 2.34 1.83 2h45A25 GLU 39 HG3 -1.07 0.10 -0.10 -0.04 2.34 1.22 2h45A25 TYR 40 H -0.41 0.47 0.32 -0.55 8.29 8.12 2h45A25 TYR 40 HA 0.07 0.52 1.07 -0.75 4.56 5.45 2h45A25 TYR 40 HB2 0.12 -0.02 -0.04 -0.04 3.06 3.07 2h45A25 TYR 40 HB3 0.06 -0.03 -0.19 -0.04 2.98 2.78 2h45A25 TYR 40 HD2 0.03 -0.04 -0.26 -0.04 7.15 6.84 2h45A25 TYR 40 HE2 -0.02 0.02 -0.13 -0.04 6.85 6.68 2h45A25 GLU 41 H 0.21 0.37 0.31 -0.55 8.60 8.94 2h45A25 GLU 41 HA 0.10 0.19 0.67 -0.75 4.29 4.49 2h45A25 GLU 41 HB2 -0.02 0.14 -0.15 -0.04 2.09 2.01 2h45A25 GLU 41 HB3 -0.07 -0.05 -0.28 -0.04 1.99 1.55 2h45A25 GLU 41 HG2 0.04 -0.06 -0.06 -0.04 2.34 2.22 2h45A25 GLU 41 HG3 0.01 0.05 -0.56 -0.04 2.34 1.80 2h45A25 LEU 42 H 0.00 0.17 0.08 -0.55 8.37 8.07 2h45A25 LEU 42 HA -0.51 0.25 0.73 -0.75 4.35 4.07 2h45A25 LEU 42 HB2 -0.11 -0.14 0.23 -0.04 1.64 1.59 2h45A25 LEU 42 HB3 -0.22 -0.18 0.15 -0.04 1.64 1.35 2h45A25 LEU 42 HG -0.26 0.03 0.00 -0.04 1.64 1.37 2h45A25 LEU 42 HD13 -0.03 0.02 0.05 -0.04 0.93 0.93 2h45A25 LEU 42 HD23 -1.05 0.02 -0.03 -0.04 0.89 -0.22 2h45A25 SER 43 H -0.15 0.80 0.44 -0.55 8.46 9.00 2h45A25 SER 43 HA -0.02 0.11 0.39 -0.75 4.49 4.21 2h45A25 SER 43 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 2h45A25 SER 43 HB3 -0.01 -0.03 -0.09 -0.04 3.93 3.76 2h45A25 GLU 44 H -0.11 -0.03 -0.23 -0.55 8.60 7.68 2h45A25 GLU 44 HA -0.03 0.23 0.72 -0.75 4.29 4.45 2h45A25 GLU 44 HB2 -0.07 -0.18 0.21 -0.04 2.09 2.01 2h45A25 GLU 44 HB3 -0.04 0.09 0.04 -0.04 1.99 2.03 2h45A25 GLU 44 HG2 -0.07 -0.09 0.06 -0.04 2.34 2.20 2h45A25 GLU 44 HG3 -0.04 0.05 0.07 -0.04 2.34 2.38 2h45A25 GLU 45 H -0.07 0.02 0.08 -0.55 8.60 8.09 2h45A25 GLU 45 HA -0.03 0.11 0.37 -0.75 4.29 3.99 2h45A25 GLU 45 HB2 -0.05 -0.14 0.12 -0.04 2.09 1.98 2h45A25 GLU 45 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 2h45A25 GLU 45 HG2 -0.02 0.07 0.06 -0.04 2.34 2.40 2h45A25 GLU 45 HG3 -0.05 -0.08 0.13 -0.04 2.34 2.29 2h45A25 GLY 46 H -0.05 0.01 -0.37 -0.55 8.43 7.47 2h45A25 GLY 46 HA2 -0.02 0.17 0.25 -0.51 4.01 3.90 2h45A25 GLY 46 HA3 -0.02 0.09 0.38 -0.51 4.01 3.96 2h45A25 ASP 47 H -0.03 -0.16 -0.12 -0.55 8.40 7.54 2h45A25 ASP 47 HA -0.01 0.10 0.27 -0.75 4.63 4.24 2h45A25 ASP 47 HB2 0.00 -0.04 0.17 -0.04 2.71 2.81 2h45A25 ASP 47 HB3 -0.00 -0.04 0.08 -0.04 2.70 2.70 2h45A25 GLU 48 H -0.01 0.04 0.14 -0.55 8.60 8.21 2h45A25 GLU 48 HA -0.02 0.15 0.51 -0.75 4.29 4.17 2h45A25 GLU 48 HB2 -0.02 0.12 -0.00 -0.04 2.09 2.14 2h45A25 GLU 48 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 2h45A25 GLU 48 HG2 -0.02 -0.09 0.18 -0.04 2.34 2.38 2h45A25 GLU 48 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2h45A25 PRO 49 HA -0.24 0.07 0.36 -0.51 4.44 4.13 2h45A25 PRO 49 HB2 -0.52 0.02 -0.13 -0.04 2.28 1.61 2h45A25 PRO 49 HB3 -0.15 0.01 -0.02 -0.04 2.02 1.82 2h45A25 PRO 49 HG2 0.02 -0.00 0.03 -0.04 2.03 2.04 2h45A25 PRO 49 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 2h45A25 PRO 49 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 2h45A25 PRO 49 HD3 -0.03 0.26 0.21 -0.04 3.65 4.05 2h45A25 GLN 50 H -0.65 0.37 0.29 -0.55 8.47 7.93 2h45A25 GLN 50 HA -0.31 0.16 0.94 -0.75 4.36 4.39 2h45A25 GLN 50 HB2 -1.53 0.01 0.16 -0.04 2.15 0.75 2h45A25 GLN 50 HB3 -0.29 -0.00 0.06 -0.04 2.02 1.75 2h45A25 GLN 50 HG2 -0.15 -0.02 -0.04 -0.04 2.40 2.16 2h45A25 GLN 50 HG3 -0.31 0.07 -0.26 -0.04 2.39 1.85 2h45A25 GLN 50 HE21 -0.08 0.09 0.06 -0.04 6.97 6.99 2h45A25 GLN 50 HE22 0.22 -0.05 -0.01 -0.04 7.69 7.81 2h45A25 TYR 51 H -0.01 0.18 0.19 -0.55 8.29 8.10 2h45A25 TYR 51 HA 0.04 0.41 1.14 -0.75 4.56 5.40 2h45A25 TYR 51 HB2 0.01 -0.03 0.04 -0.04 3.06 3.04 2h45A25 TYR 51 HB3 0.03 -0.01 -0.08 -0.04 2.98 2.88 2h45A25 TYR 51 HD2 0.01 0.01 -0.15 -0.04 7.15 6.98 2h45A25 TYR 51 HE2 -0.03 0.01 -0.13 -0.04 6.85 6.66 2h45A25 LEU 52 H 0.24 0.60 0.34 -0.55 8.37 9.01 2h45A25 LEU 52 HA 0.16 0.15 0.97 -0.75 4.35 4.87 2h45A25 LEU 52 HB2 0.21 -0.08 0.10 -0.04 1.64 1.82 2h45A25 LEU 52 HB3 0.16 0.03 0.01 -0.04 1.64 1.80 2h45A25 LEU 52 HG 0.29 -0.01 -0.39 -0.04 1.64 1.49 2h45A25 LEU 52 HD13 0.19 -0.00 -0.12 -0.04 0.93 0.96 2h45A25 LEU 52 HD23 0.18 0.08 -0.09 -0.04 0.89 1.02 2h45A25 ASP 53 H 0.12 0.18 0.17 -0.55 8.40 8.33 2h45A25 ASP 53 HA 0.15 0.31 1.10 -0.75 4.63 5.43 2h45A25 ASP 53 HB2 0.08 -0.02 0.13 -0.04 2.71 2.86 2h45A25 ASP 53 HB3 0.08 0.04 0.03 -0.04 2.70 2.80 2h45A25 LEU 54 H 0.21 0.93 0.45 -0.55 8.37 9.41 2h45A25 LEU 54 HA 0.15 0.19 0.93 -0.75 4.35 4.86 2h45A25 LEU 54 HB2 0.40 -0.02 -0.04 -0.04 1.64 1.94 2h45A25 LEU 54 HB3 0.20 -0.00 0.09 -0.04 1.64 1.89 2h45A25 LEU 54 HG 0.25 -0.03 -0.52 -0.04 1.64 1.30 2h45A25 LEU 54 HD13 0.42 -0.01 -0.26 -0.04 0.93 1.04 2h45A25 LEU 54 HD23 0.14 0.07 -0.19 -0.04 0.89 0.87 2h45A25 PRO 55 HA 0.11 0.21 0.57 -0.51 4.44 4.83 2h45A25 PRO 55 HB2 0.10 -0.13 0.07 -0.04 2.28 2.29 2h45A25 PRO 55 HB3 0.08 0.12 0.16 -0.04 2.02 2.34 2h45A25 PRO 55 HG2 0.09 -0.02 0.07 -0.04 2.03 2.13 2h45A25 PRO 55 HG3 0.07 0.11 0.10 -0.04 2.03 2.27 2h45A25 PRO 55 HD2 0.13 0.10 0.26 -0.04 3.68 4.13 2h45A25 PRO 55 HD3 0.10 0.22 0.24 -0.04 3.65 4.17 2h45A25 SER 56 H 0.09 0.39 0.05 -0.55 8.46 8.45 2h45A25 SER 56 HA 0.14 0.01 0.14 -0.75 4.49 4.02 2h45A25 SER 56 HB2 0.06 0.06 -0.03 -0.04 3.95 4.00 2h45A25 SER 56 HB3 -0.03 -0.12 -0.59 -0.04 3.93 3.16 2h45A25 THR 57 H 0.16 -0.06 -0.71 -0.55 8.28 7.12 2h45A25 THR 57 HA 0.12 0.16 0.59 -0.75 4.39 4.51 2h45A25 THR 57 HB 0.05 0.01 0.07 -0.04 4.32 4.41 2h45A25 THR 57 HG23 0.06 0.00 -0.05 -0.04 1.22 1.20 2h45A25 ALA 58 H 0.25 0.56 -0.30 -0.55 8.40 8.36 2h45A25 ALA 58 HA -0.05 0.03 0.62 -0.75 4.34 4.18 2h45A25 ALA 58 HB3 0.12 0.03 0.05 -0.04 1.41 1.57 2h45A25 THR 59 H -0.33 0.15 0.19 -0.55 8.28 7.74 2h45A25 THR 59 HA -1.12 0.16 0.73 -0.75 4.39 3.40 2h45A25 THR 59 HB -0.55 0.20 0.25 -0.04 4.32 4.17 2h45A25 THR 59 HG23 -0.16 -0.01 -0.20 -0.04 1.22 0.80 2h45A25 SER 60 H -0.62 0.14 0.07 -0.55 8.46 7.50 2h45A25 SER 60 HA -1.04 0.26 0.71 -0.75 4.49 3.66 2h45A25 SER 60 HB2 -0.30 0.04 -0.06 -0.04 3.95 3.59 2h45A25 SER 60 HB3 -0.44 0.08 -0.21 -0.04 3.93 3.32 2h45A25 VAL 61 H -0.18 0.69 0.26 -0.55 8.24 8.46 2h45A25 VAL 61 HA -0.03 0.10 0.73 -0.75 4.13 4.17 2h45A25 VAL 61 HB 0.19 0.01 -0.31 -0.04 2.12 1.98 2h45A25 VAL 61 HG13 0.30 0.01 -0.18 -0.04 0.97 1.05 2h45A25 VAL 61 HG23 0.10 0.03 -0.10 -0.04 0.95 0.95 2h45A25 ASN 62 H -0.00 0.17 0.14 -0.55 8.53 8.29 2h45A25 ASN 62 HA -0.01 0.37 1.08 -0.75 4.76 5.45 2h45A25 ASN 62 HB2 -0.03 -0.04 0.01 -0.04 2.88 2.77 2h45A25 ASN 62 HB3 -0.03 -0.00 0.12 -0.04 2.79 2.83 2h45A25 ASN 62 HD21 -0.02 0.76 -0.00 -0.04 7.03 7.73 2h45A25 ASN 62 HD22 -0.06 -0.07 -0.25 -0.04 7.74 7.32 2h45A25 ILE 63 H -0.05 0.64 0.31 -0.55 8.25 8.60 2h45A25 ILE 63 HA -0.18 0.20 0.77 -0.75 4.18 4.21 2h45A25 ILE 63 HB -0.34 -0.08 0.15 -0.04 1.89 1.58 2h45A25 ILE 63 HG12 -0.05 -0.01 -0.29 -0.04 1.49 1.10 2h45A25 ILE 63 HG13 0.00 0.05 -0.01 -0.04 1.21 1.21 2h45A25 ILE 63 HG23 -1.05 0.05 -0.12 -0.04 0.93 -0.24 2h45A25 ILE 63 HD13 -0.08 -0.00 -0.15 -0.04 0.88 0.61 2h45A25 PRO 64 HA -0.17 0.02 0.51 -0.51 4.44 4.29 2h45A25 PRO 64 HB2 -0.07 0.01 0.05 -0.04 2.28 2.23 2h45A25 PRO 64 HB3 -0.08 -0.02 0.02 -0.04 2.02 1.90 2h45A25 PRO 64 HG2 -0.04 0.06 -0.03 -0.04 2.03 1.97 2h45A25 PRO 64 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 2h45A25 PRO 64 HD2 -0.10 0.10 0.18 -0.04 3.68 3.81 2h45A25 PRO 64 HD3 -0.07 0.46 0.28 -0.04 3.65 4.28 2h45A25 ASP 65 H -0.11 0.04 0.13 -0.55 8.40 7.91 2h45A25 ASP 65 HA -0.06 0.02 0.31 -0.75 4.63 4.14 2h45A25 ASP 65 HB2 -0.02 0.24 -0.08 -0.04 2.71 2.81 2h45A25 ASP 65 HB3 -0.00 -0.01 0.18 -0.04 2.70 2.83 2h45A25 LEU 66 H -0.23 0.14 -0.19 -0.55 8.37 7.54 2h45A25 LEU 66 HA -0.35 0.07 0.58 -0.75 4.35 3.89 2h45A25 LEU 66 HB2 -0.51 0.12 -0.39 -0.04 1.64 0.82 2h45A25 LEU 66 HB3 -0.73 -0.08 -0.09 -0.04 1.64 0.70 2h45A25 LEU 66 HG -0.51 -0.05 -0.39 -0.04 1.64 0.66 2h45A25 LEU 66 HD13 -1.15 0.08 -0.02 -0.04 0.93 -0.21 2h45A25 LEU 66 HD23 -0.82 -0.01 -0.33 -0.04 0.89 -0.30 2h45A25 LEU 67 H 0.19 0.07 0.05 -0.55 8.37 8.14 2h45A25 LEU 67 HA 0.04 0.17 0.60 -0.75 4.35 4.42 2h45A25 LEU 67 HB2 0.29 -0.10 0.11 -0.04 1.64 1.89 2h45A25 LEU 67 HB3 0.10 0.08 -0.09 -0.04 1.64 1.70 2h45A25 LEU 67 HG 0.11 0.05 -0.13 -0.04 1.64 1.63 2h45A25 LEU 67 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.97 2h45A25 LEU 67 HD23 0.04 0.01 -0.03 -0.04 0.89 0.88 2h45A25 PRO 68 HA 0.04 -0.09 0.38 -0.51 4.44 4.26 2h45A25 PRO 68 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 2h45A25 PRO 68 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 2h45A25 PRO 68 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2h45A25 PRO 68 HG3 -0.02 0.09 0.04 -0.04 2.03 2.11 2h45A25 PRO 68 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 2h45A25 PRO 68 HD3 -0.02 0.50 0.26 -0.04 3.65 4.35 2h45A25 GLY 69 H 0.08 0.07 0.17 -0.55 8.43 8.19 2h45A25 GLY 69 HA2 0.06 0.10 0.27 -0.51 4.01 3.92 2h45A25 GLY 69 HA3 0.04 0.07 0.49 -0.51 4.01 4.10 2h45A25 ARG 70 H 0.13 0.14 0.02 -0.55 8.46 8.20 2h45A25 ARG 70 HA 0.00 0.14 0.91 -0.75 4.34 4.64 2h45A25 ARG 70 HB2 0.19 0.25 0.06 -0.04 1.90 2.35 2h45A25 ARG 70 HB3 -0.20 -0.12 0.02 -0.04 1.80 1.46 2h45A25 ARG 70 HG2 0.05 0.16 -0.61 -0.04 1.67 1.23 2h45A25 ARG 70 HG3 0.03 -0.08 -0.10 -0.04 1.67 1.48 2h45A25 ARG 70 HD2 -0.06 -0.16 0.13 -0.04 3.22 3.09 2h45A25 ARG 70 HD3 -0.00 0.23 0.00 -0.04 3.22 3.41 2h45A25 LYS 71 H -0.08 0.10 0.19 -0.55 8.42 8.08 2h45A25 LYS 71 HA 0.12 0.38 1.02 -0.75 4.32 5.09 2h45A25 LYS 71 HB2 0.01 0.04 -0.00 -0.04 1.87 1.87 2h45A25 LYS 71 HB3 -0.03 -0.12 0.12 -0.04 1.79 1.73 2h45A25 LYS 71 HG2 0.03 -0.00 -0.24 -0.04 1.46 1.21 2h45A25 LYS 71 HG3 0.04 0.04 -0.18 -0.04 1.46 1.32 2h45A25 LYS 71 HD2 0.01 0.02 -0.08 -0.04 1.69 1.59 2h45A25 LYS 71 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.52 2h45A25 LYS 71 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.85 2h45A25 LYS 71 HE3 0.01 0.01 -0.17 -0.04 2.99 2.80 2h45A25 TYR 72 H 0.30 0.83 0.48 -0.55 8.29 9.34 2h45A25 TYR 72 HA 0.11 0.18 1.11 -0.75 4.56 5.20 2h45A25 TYR 72 HB2 0.34 0.03 0.06 -0.04 3.06 3.44 2h45A25 TYR 72 HB3 0.23 0.03 -0.08 -0.04 2.98 3.11 2h45A25 TYR 72 HD2 0.23 0.05 -0.27 -0.04 7.15 7.11 2h45A25 TYR 72 HE2 0.08 0.11 -0.07 -0.04 6.85 6.93 2h45A25 ILE 73 H 0.20 0.58 0.35 -0.55 8.25 8.83 2h45A25 ILE 73 HA 0.08 0.13 0.98 -0.75 4.18 4.61 2h45A25 ILE 73 HB 0.08 -0.02 0.12 -0.04 1.89 2.02 2h45A25 ILE 73 HG12 0.04 0.02 -0.10 -0.04 1.49 1.40 2h45A25 ILE 73 HG13 0.04 -0.09 -0.13 -0.04 1.21 0.99 2h45A25 ILE 73 HG23 0.05 0.01 -0.17 -0.04 0.93 0.77 2h45A25 ILE 73 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 2h45A25 VAL 74 H 0.06 0.70 0.39 -0.55 8.24 8.84 2h45A25 VAL 74 HA 0.13 0.31 1.12 -0.75 4.13 4.93 2h45A25 VAL 74 HB 0.03 0.03 0.17 -0.04 2.12 2.30 2h45A25 VAL 74 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.83 2h45A25 VAL 74 HG23 0.12 -0.01 -0.21 -0.04 0.95 0.81 2h45A25 ASN 75 H 0.04 0.56 0.34 -0.55 8.53 8.93 2h45A25 ASN 75 HA -0.20 0.22 1.13 -0.75 4.76 5.15 2h45A25 ASN 75 HB2 0.11 -0.02 0.12 -0.04 2.88 3.06 2h45A25 ASN 75 HB3 -0.31 -0.02 0.00 -0.04 2.79 2.42 2h45A25 ASN 75 HD21 0.11 0.11 -0.14 -0.04 7.03 7.08 2h45A25 ASN 75 HD22 0.08 -0.03 -0.29 -0.04 7.74 7.45 2h45A25 VAL 76 H -0.43 0.82 0.37 -0.55 8.24 8.46 2h45A25 VAL 76 HA -0.43 0.23 1.04 -0.75 4.13 4.21 2h45A25 VAL 76 HB -0.65 -0.14 0.15 -0.04 2.12 1.44 2h45A25 VAL 76 HG13 -1.95 0.01 -0.21 -0.04 0.97 -1.23 2h45A25 VAL 76 HG23 -0.36 0.04 -0.18 -0.04 0.95 0.40 2h45A25 TYR 77 H -0.11 0.81 0.39 -0.55 8.29 8.82 2h45A25 TYR 77 HA -0.08 0.33 1.01 -0.75 4.56 5.07 2h45A25 TYR 77 HB2 -0.03 0.03 0.05 -0.04 3.06 3.07 2h45A25 TYR 77 HB3 -0.04 -0.09 -0.10 -0.04 2.98 2.71 2h45A25 TYR 77 HD2 0.00 0.04 -0.28 -0.04 7.15 6.87 2h45A25 TYR 77 HE2 0.03 0.01 -0.11 -0.04 6.85 6.75 2h45A25 GLN 78 H 0.04 0.47 0.33 -0.55 8.47 8.76 2h45A25 GLN 78 HA -0.29 0.20 1.05 -0.75 4.36 4.57 2h45A25 GLN 78 HB2 -0.44 0.00 0.05 -0.04 2.15 1.72 2h45A25 GLN 78 HB3 0.08 0.00 0.05 -0.04 2.02 2.11 2h45A25 GLN 78 HG2 -0.03 -0.05 0.15 -0.04 2.40 2.43 2h45A25 GLN 78 HG3 -0.11 -0.01 -0.37 -0.04 2.39 1.86 2h45A25 GLN 78 HE21 0.19 0.05 -0.01 -0.04 6.97 7.16 2h45A25 GLN 78 HE22 0.11 -0.18 -0.15 -0.04 7.69 7.42 2h45A25 ILE 79 H -0.33 0.88 0.39 -0.55 8.25 8.65 2h45A25 ILE 79 HA -0.08 0.36 0.81 -0.75 4.18 4.51 2h45A25 ILE 79 HB -0.11 -0.10 0.06 -0.04 1.89 1.70 2h45A25 ILE 79 HG12 -0.05 0.04 -0.29 -0.04 1.49 1.15 2h45A25 ILE 79 HG13 -0.06 -0.02 -0.28 -0.04 1.21 0.81 2h45A25 ILE 79 HG23 -0.06 0.06 -0.17 -0.04 0.93 0.72 2h45A25 ILE 79 HD13 -0.02 0.00 -0.25 -0.04 0.88 0.58 2h45A25 SER 80 H -0.06 0.70 0.25 -0.55 8.46 8.80 2h45A25 SER 80 HA -0.07 0.17 0.53 -0.75 4.49 4.37 2h45A25 SER 80 HB2 -0.03 -0.00 0.12 -0.04 3.95 4.00 2h45A25 SER 80 HB3 -0.04 0.13 0.04 -0.04 3.93 4.02 2h45A25 GLU 81 H -0.03 0.29 0.18 -0.55 8.60 8.50 2h45A25 GLU 81 HA -0.03 0.12 0.41 -0.75 4.29 4.05 2h45A25 GLU 81 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.09 2h45A25 GLU 81 HB3 -0.01 0.03 0.11 -0.04 1.99 2.07 2h45A25 GLU 81 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 2h45A25 GLU 81 HG3 -0.02 0.27 0.20 -0.04 2.34 2.75 2h45A25 ASP 82 H -0.03 -0.04 -0.44 -0.55 8.40 7.34 2h45A25 ASP 82 HA -0.02 0.22 0.64 -0.75 4.63 4.72 2h45A25 ASP 82 HB2 -0.02 0.06 0.10 -0.04 2.71 2.82 2h45A25 ASP 82 HB3 -0.02 0.01 0.03 -0.04 2.70 2.68 2h45A25 GLY 83 H -0.03 0.49 -0.42 -0.55 8.43 7.92 2h45A25 GLY 83 HA2 -0.04 0.06 0.21 -0.51 4.01 3.73 2h45A25 GLY 83 HA3 -0.04 0.15 0.55 -0.51 4.01 4.17 2h45A25 GLU 84 H -0.04 -0.11 -0.19 -0.55 8.60 7.73 2h45A25 GLU 84 HA -0.04 0.16 0.59 -0.75 4.29 4.24 2h45A25 GLU 84 HB2 -0.03 -0.14 0.05 -0.04 2.09 1.94 2h45A25 GLU 84 HB3 -0.02 0.10 -0.05 -0.04 1.99 1.98 2h45A25 GLU 84 HG2 -0.03 0.01 -0.19 -0.04 2.34 2.10 2h45A25 GLU 84 HG3 -0.02 0.01 -0.04 -0.04 2.34 2.25 2h45A25 GLN 85 H -0.05 0.18 0.19 -0.55 8.47 8.24 2h45A25 GLN 85 HA -0.01 0.43 0.92 -0.75 4.36 4.94 2h45A25 GLN 85 HB2 -0.11 -0.00 0.06 -0.04 2.15 2.06 2h45A25 GLN 85 HB3 -0.06 -0.03 -0.13 -0.04 2.02 1.76 2h45A25 GLN 85 HG2 -0.03 0.01 -0.30 -0.04 2.40 2.04 2h45A25 GLN 85 HG3 -0.07 0.06 -0.27 -0.04 2.39 2.06 2h45A25 GLN 85 HE21 -0.23 0.00 -0.09 -0.04 6.97 6.62 2h45A25 GLN 85 HE22 -0.15 0.02 -0.06 -0.04 7.69 7.46 2h45A25 SER 86 H 0.07 0.28 0.26 -0.55 8.46 8.52 2h45A25 SER 86 HA 0.08 0.16 0.87 -0.75 4.49 4.84 2h45A25 SER 86 HB2 0.02 0.02 -0.17 -0.04 3.95 3.78 2h45A25 SER 86 HB3 0.02 -0.06 0.04 -0.04 3.93 3.89 2h45A25 LEU 87 H 0.13 0.16 0.12 -0.55 8.37 8.23 2h45A25 LEU 87 HA -0.20 0.20 0.61 -0.75 4.35 4.21 2h45A25 LEU 87 HB2 0.18 0.00 0.07 -0.04 1.64 1.85 2h45A25 LEU 87 HB3 0.03 0.01 0.15 -0.04 1.64 1.79 2h45A25 LEU 87 HG -0.15 -0.04 -0.32 -0.04 1.64 1.08 2h45A25 LEU 87 HD13 -0.50 0.03 -0.11 -0.04 0.93 0.31 2h45A25 LEU 87 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.76 2h45A25 ILE 88 H -0.24 0.65 0.47 -0.55 8.25 8.59 2h45A25 ILE 88 HA -0.03 0.20 0.90 -0.75 4.18 4.49 2h45A25 ILE 88 HB -0.01 0.04 0.09 -0.04 1.89 1.96 2h45A25 ILE 88 HG12 -0.36 0.16 -0.07 -0.04 1.49 1.18 2h45A25 ILE 88 HG13 -0.35 0.03 -0.21 -0.04 1.21 0.64 2h45A25 ILE 88 HG23 0.02 0.02 -0.06 -0.04 0.93 0.86 2h45A25 ILE 88 HD13 -0.47 -0.04 -0.20 -0.04 0.88 0.13 2h45A25 LEU 89 H -0.26 0.19 0.21 -0.55 8.37 7.97 2h45A25 LEU 89 HA -0.05 0.14 0.65 -0.75 4.35 4.34 2h45A25 LEU 89 HB2 0.01 0.08 -0.19 -0.04 1.64 1.50 2h45A25 LEU 89 HB3 -0.12 -0.09 0.01 -0.04 1.64 1.39 2h45A25 LEU 89 HG -0.01 -0.00 -0.34 -0.04 1.64 1.24 2h45A25 LEU 89 HD13 0.03 0.03 0.06 -0.04 0.93 1.00 2h45A25 LEU 89 HD23 0.16 0.00 -0.12 -0.04 0.89 0.89 2h45A25 SER 90 H -0.05 0.26 0.10 -0.55 8.46 8.22 2h45A25 SER 90 HA -0.08 0.38 1.18 -0.75 4.49 5.22 2h45A25 SER 90 HB2 -0.09 -0.08 -0.06 -0.04 3.95 3.69 2h45A25 SER 90 HB3 -0.03 -0.01 0.14 -0.04 3.93 3.99 2h45A25 THR 91 H -0.02 0.70 0.36 -0.55 8.28 8.76 2h45A25 THR 91 HA -0.02 0.12 0.78 -0.75 4.39 4.52 2h45A25 THR 91 HB -0.02 -0.01 -0.25 -0.04 4.32 4.01 2h45A25 THR 91 HG23 -0.04 -0.00 -0.18 -0.04 1.22 0.96 2h45A25 SER 92 H -0.02 0.19 0.23 -0.55 8.46 8.32 2h45A25 SER 92 HA 0.02 0.27 1.22 -0.75 4.49 5.24 2h45A25 SER 92 HB2 0.03 0.04 0.04 -0.04 3.95 4.02 2h45A25 SER 92 HB3 0.02 -0.05 0.01 -0.04 3.93 3.86 2h45A25 GLN 93 H 0.03 0.58 0.40 -0.55 8.47 8.93 2h45A25 GLN 93 HA -0.08 0.15 0.76 -0.75 4.36 4.44 2h45A25 GLN 93 HB2 -0.79 -0.03 -0.08 -0.04 2.15 1.21 2h45A25 GLN 93 HB3 -0.46 0.03 -0.02 -0.04 2.02 1.53 2h45A25 GLN 93 HG2 -0.20 0.15 -0.05 -0.04 2.40 2.26 2h45A25 GLN 93 HG3 -0.25 -0.10 -0.66 -0.04 2.39 1.33 2h45A25 GLN 93 HE21 -0.21 0.01 -0.09 -0.04 6.97 6.64 2h45A25 GLN 93 HE22 -0.17 -0.00 -0.12 -0.04 7.69 7.36 2h45A25 THR 94 H 0.01 0.23 0.12 -0.55 8.28 8.09 2h45A25 THR 94 HA 0.22 0.35 1.10 -0.75 4.39 5.30 2h45A25 THR 94 HB 0.07 -0.06 -0.17 -0.04 4.32 4.12 2h45A25 THR 94 HG23 0.03 -0.01 0.02 -0.04 1.22 1.22 2h45A25 THR 95 H 0.42 0.43 0.17 -0.55 8.28 8.75 2h45A25 THR 95 HA 0.39 0.16 0.15 -0.75 4.39 4.34 2h45A25 THR 95 HB 0.00 0.02 0.01 -0.04 4.32 4.32 2h45A25 THR 95 HG23 -0.14 0.06 -0.07 -0.04 1.22 1.03