============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 8 1.000 8.059 2.330 6.513 -99.200 -91.000 PHE 12 1.000 16.861 1.356 12.977 -99.200 -91.000 PHE 15 1.000 11.373 0.384 18.924 -99.200 -91.000 PHE 61 1.000 15.125 2.112 8.203 -99.200 -91.000 PHE 64 1.000 11.823 -0.535 13.532 -99.200 -91.000 PHE 85 1.000 -15.710 -12.728 22.909 -99.200 -91.000 PHE 88 1.000 -20.868 -12.037 16.402 -99.200 -91.000 TYR 95 0.840 -17.825 -17.588 29.521 -99.200 -91.000 HIS 103 0.900 -30.690 -9.085 19.439 -99.200 -91.000 TYR 132 0.840 -10.122 -12.867 22.575 -99.200 -91.000 PHE 135 1.000 -15.496 -14.030 17.643 -99.200 -91.000 PHE 156 1.000 -18.503 3.125 10.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2oA1 THR 5 HA 0.03 -0.05 0.22 -0.75 4.39 3.84 2f2oA1 THR 5 HB 0.02 -0.02 0.06 -0.04 4.32 4.35 2f2oA1 THR 5 HG23 0.04 0.01 0.04 -0.04 1.22 1.26 2f2oA1 GLU 6 H 0.01 0.12 0.14 -0.55 8.60 8.31 2f2oA1 GLU 6 HA -0.01 0.05 0.28 -0.75 4.29 3.86 2f2oA1 GLU 6 HB2 -0.02 -0.05 0.17 -0.04 2.09 2.15 2f2oA1 GLU 6 HB3 -0.01 0.05 -0.26 -0.04 1.99 1.73 2f2oA1 GLU 6 HG2 -0.02 0.16 0.16 -0.04 2.34 2.60 2f2oA1 GLU 6 HG3 -0.06 -0.15 0.40 -0.04 2.34 2.49 2f2oA1 GLU 7 H -0.04 0.22 0.16 -0.55 8.60 8.38 2f2oA1 GLU 7 HA -0.06 -0.02 0.57 -0.75 4.29 4.03 2f2oA1 GLU 7 HB2 -0.04 0.09 0.12 -0.04 2.09 2.22 2f2oA1 GLU 7 HB3 -0.04 -0.01 0.23 -0.04 1.99 2.13 2f2oA1 GLU 7 HG2 -0.02 0.06 0.06 -0.04 2.34 2.39 2f2oA1 GLU 7 HG3 -0.02 0.07 0.04 -0.04 2.34 2.39 2f2oA1 GLN 8 H -0.13 0.26 0.10 -0.55 8.47 8.16 2f2oA1 GLN 8 HA -0.34 0.14 0.57 -0.75 4.36 3.98 2f2oA1 GLN 8 HB2 -0.20 0.07 -0.03 -0.04 2.15 1.96 2f2oA1 GLN 8 HB3 -0.77 0.01 -0.16 -0.04 2.02 1.06 2f2oA1 GLN 8 HG2 -0.13 -0.02 0.08 -0.04 2.40 2.29 2f2oA1 GLN 8 HG3 -0.08 -0.03 0.14 -0.04 2.39 2.39 2f2oA1 GLN 8 HE21 0.14 0.01 0.01 -0.04 6.97 7.09 2f2oA1 GLN 8 HE22 0.08 -0.05 0.02 -0.04 7.69 7.70 2f2oA1 ILE 9 H -0.16 0.17 -0.33 -0.55 8.25 7.39 2f2oA1 ILE 9 HA -0.02 0.10 0.24 -0.75 4.18 3.75 2f2oA1 ILE 9 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 2f2oA1 ILE 9 HG12 -0.01 0.04 -0.15 -0.04 1.49 1.33 2f2oA1 ILE 9 HG13 0.03 0.05 0.01 -0.04 1.21 1.27 2f2oA1 ILE 9 HG23 0.08 0.00 -0.11 -0.04 0.93 0.86 2f2oA1 ILE 9 HD13 0.18 0.01 -0.07 -0.04 0.88 0.96 2f2oA1 ALA 10 H -0.05 0.06 -0.12 -0.55 8.40 7.74 2f2oA1 ALA 10 HA 0.04 0.06 0.48 -0.75 4.34 4.16 2f2oA1 ALA 10 HB3 -0.01 0.04 0.08 -0.04 1.41 1.49 2f2oA1 GLU 11 H -0.12 0.21 -0.67 -0.55 8.60 7.48 2f2oA1 GLU 11 HA 0.03 0.04 0.39 -0.75 4.29 4.00 2f2oA1 GLU 11 HB2 -0.24 0.14 0.16 -0.04 2.09 2.10 2f2oA1 GLU 11 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 2f2oA1 GLU 11 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.23 2f2oA1 GLU 11 HG3 -0.12 0.35 0.28 -0.04 2.34 2.81 2f2oA1 PHE 12 H -0.21 0.65 0.00 -0.55 8.34 8.23 2f2oA1 PHE 12 HA 0.20 0.03 0.30 -0.75 4.62 4.41 2f2oA1 PHE 12 HB2 0.34 0.07 0.12 -0.04 3.15 3.65 2f2oA1 PHE 12 HB3 0.21 -0.06 0.02 -0.04 3.06 3.19 2f2oA1 PHE 12 HD2 0.15 -0.04 -0.05 -0.04 7.28 7.29 2f2oA1 PHE 12 HE2 0.05 0.03 -0.07 -0.04 7.38 7.34 2f2oA1 PHE 12 HZ 0.04 0.03 -0.05 -0.04 7.32 7.30 2f2oA1 LYS 13 H 0.32 0.46 -0.27 -0.55 8.42 8.37 2f2oA1 LYS 13 HA 0.59 -0.03 0.19 -0.75 4.32 4.32 2f2oA1 LYS 13 HB2 0.15 0.11 0.12 -0.04 1.87 2.21 2f2oA1 LYS 13 HB3 0.15 -0.01 -0.05 -0.04 1.79 1.84 2f2oA1 LYS 13 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.35 2f2oA1 LYS 13 HG3 0.12 0.07 -0.00 -0.04 1.46 1.61 2f2oA1 LYS 13 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.53 2f2oA1 LYS 13 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.64 2f2oA1 LYS 13 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2f2oA1 LYS 13 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 2f2oA1 GLU 14 H 0.16 0.53 -0.19 -0.55 8.60 8.57 2f2oA1 GLU 14 HA 0.10 0.00 0.49 -0.75 4.29 4.14 2f2oA1 GLU 14 HB2 0.08 0.17 0.19 -0.04 2.09 2.48 2f2oA1 GLU 14 HB3 0.10 0.06 0.08 -0.04 1.99 2.20 2f2oA1 GLU 14 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 2f2oA1 GLU 14 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.30 2f2oA1 ALA 15 H 0.23 0.72 -0.08 -0.55 8.40 8.72 2f2oA1 ALA 15 HA 0.20 0.03 0.40 -0.75 4.34 4.21 2f2oA1 ALA 15 HB3 0.47 0.02 0.07 -0.04 1.41 1.93 2f2oA1 PHE 16 H 0.23 0.65 -0.01 -0.55 8.34 8.65 2f2oA1 PHE 16 HA -1.11 -0.03 0.32 -0.75 4.62 3.06 2f2oA1 PHE 16 HB2 -0.48 0.02 0.06 -0.04 3.15 2.72 2f2oA1 PHE 16 HB3 0.05 0.11 0.07 -0.04 3.06 3.25 2f2oA1 PHE 16 HD2 -0.53 0.05 -0.15 -0.04 7.28 6.60 2f2oA1 PHE 16 HE2 -0.05 -0.02 -0.38 -0.04 7.38 6.89 2f2oA1 PHE 16 HZ -0.00 0.12 -0.46 -0.04 7.32 6.94 2f2oA1 SER 17 H 0.18 0.56 -0.30 -0.55 8.46 8.35 2f2oA1 SER 17 HA 0.06 -0.07 0.23 -0.75 4.49 3.96 2f2oA1 SER 17 HB2 0.12 -0.09 0.08 -0.04 3.95 4.02 2f2oA1 SER 17 HB3 0.15 0.27 0.18 -0.04 3.93 4.49 2f2oA1 LEU 18 H -0.00 0.42 -0.34 -0.55 8.37 7.90 2f2oA1 LEU 18 HA -0.09 0.02 0.30 -0.75 4.35 3.83 2f2oA1 LEU 18 HB2 -0.05 0.07 0.11 -0.04 1.64 1.73 2f2oA1 LEU 18 HB3 -0.17 0.11 0.13 -0.04 1.64 1.67 2f2oA1 LEU 18 HG -0.09 -0.03 -0.01 -0.04 1.64 1.47 2f2oA1 LEU 18 HD13 -0.24 -0.02 -0.05 -0.04 0.93 0.58 2f2oA1 LEU 18 HD23 -0.19 -0.01 -0.03 -0.04 0.89 0.62 2f2oA1 PHE 19 H -0.08 0.33 -0.17 -0.55 8.34 7.87 2f2oA1 PHE 19 HA -0.13 0.07 0.70 -0.75 4.62 4.51 2f2oA1 PHE 19 HB2 -0.58 0.16 0.18 -0.04 3.15 2.87 2f2oA1 PHE 19 HB3 -0.31 -0.17 0.00 -0.04 3.06 2.55 2f2oA1 PHE 19 HD2 -0.09 0.09 -0.03 -0.04 7.28 7.21 2f2oA1 PHE 19 HE2 0.12 0.01 -0.04 -0.04 7.38 7.43 2f2oA1 PHE 19 HZ 0.07 0.00 -0.06 -0.04 7.32 7.29 2f2oA1 ASP 20 H -0.29 0.71 -0.04 -0.55 8.40 8.24 2f2oA1 ASP 20 HA -0.14 -0.04 0.41 -0.75 4.63 4.11 2f2oA1 ASP 20 HB2 -0.57 0.02 -0.07 -0.04 2.71 2.06 2f2oA1 ASP 20 HB3 -0.08 0.10 0.09 -0.04 2.70 2.77 2f2oA1 LYS 21 H -0.04 0.35 0.36 -0.55 8.42 8.53 2f2oA1 LYS 21 HA -0.03 0.22 0.42 -0.75 4.32 4.18 2f2oA1 LYS 21 HB2 -0.04 0.13 0.18 -0.04 1.87 2.10 2f2oA1 LYS 21 HB3 -0.02 -0.18 0.15 -0.04 1.79 1.70 2f2oA1 LYS 21 HG2 -0.02 -0.04 -0.11 -0.04 1.46 1.26 2f2oA1 LYS 21 HG3 -0.03 0.07 0.06 -0.04 1.46 1.53 2f2oA1 LYS 21 HD2 -0.03 0.06 0.04 -0.04 1.69 1.73 2f2oA1 LYS 21 HD3 -0.02 -0.10 0.03 -0.04 1.68 1.55 2f2oA1 LYS 21 HE2 -0.02 0.04 0.01 -0.04 2.99 2.97 2f2oA1 LYS 21 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.91 2f2oA1 ASP 22 H -0.01 -0.03 -0.07 -0.55 8.40 7.75 2f2oA1 ASP 22 HA 0.00 0.34 1.06 -0.75 4.63 5.28 2f2oA1 ASP 22 HB2 0.01 0.06 0.16 -0.04 2.71 2.90 2f2oA1 ASP 22 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 2f2oA1 GLY 23 H 0.02 0.30 -0.27 -0.55 8.43 7.94 2f2oA1 GLY 23 HA2 0.07 0.07 0.33 -0.51 4.01 3.96 2f2oA1 GLY 23 HA3 0.04 0.15 0.37 -0.51 4.01 4.06 2f2oA1 ASP 24 H 0.05 -0.01 -0.36 -0.55 8.40 7.53 2f2oA1 ASP 24 HA 0.05 0.23 0.70 -0.75 4.63 4.85 2f2oA1 ASP 24 HB2 0.04 0.04 0.07 -0.04 2.71 2.82 2f2oA1 ASP 24 HB3 0.03 0.03 -0.00 -0.04 2.70 2.72 2f2oA1 GLY 25 H 0.17 0.03 -0.21 -0.55 8.43 7.88 2f2oA1 GLY 25 HA2 0.28 0.02 0.16 -0.51 4.01 3.96 2f2oA1 GLY 25 HA3 0.11 0.17 0.44 -0.51 4.01 4.21 2f2oA1 THR 26 H 0.14 0.06 -0.09 -0.55 8.28 7.84 2f2oA1 THR 26 HA 0.28 0.32 0.63 -0.75 4.39 4.86 2f2oA1 THR 26 HB 0.08 -0.05 -0.17 -0.04 4.32 4.14 2f2oA1 THR 26 HG23 0.09 0.02 -0.34 -0.04 1.22 0.94 2f2oA1 ILE 27 H 0.02 0.86 0.31 -0.55 8.25 8.89 2f2oA1 ILE 27 HA -0.11 0.11 0.86 -0.75 4.18 4.28 2f2oA1 ILE 27 HB -0.14 -0.04 0.19 -0.04 1.89 1.86 2f2oA1 ILE 27 HG12 -0.46 0.00 -0.19 -0.04 1.49 0.80 2f2oA1 ILE 27 HG13 -0.80 -0.04 -0.31 -0.04 1.21 0.02 2f2oA1 ILE 27 HG23 -0.09 0.04 -0.14 -0.04 0.93 0.70 2f2oA1 ILE 27 HD13 -0.84 0.02 -0.05 -0.04 0.88 -0.03 2f2oA1 THR 28 H -0.02 0.10 0.05 -0.55 8.28 7.86 2f2oA1 THR 28 HA -0.00 0.28 0.95 -0.75 4.39 4.87 2f2oA1 THR 28 HB 0.00 -0.02 0.20 -0.04 4.32 4.46 2f2oA1 THR 28 HG23 0.00 0.05 -0.03 -0.04 1.22 1.21 2f2oA1 THR 29 H 0.00 0.25 0.18 -0.55 8.28 8.16 2f2oA1 THR 29 HA 0.00 0.14 0.37 -0.75 4.39 4.15 2f2oA1 THR 29 HB 0.00 0.04 0.01 -0.04 4.32 4.33 2f2oA1 THR 29 HG23 0.00 0.05 0.01 -0.04 1.22 1.24 2f2oA1 LYS 30 H 0.01 0.11 -0.01 -0.55 8.42 7.97 2f2oA1 LYS 30 HA 0.01 0.13 0.46 -0.75 4.32 4.16 2f2oA1 LYS 30 HB2 0.00 0.03 0.12 -0.04 1.87 1.99 2f2oA1 LYS 30 HB3 0.00 -0.16 0.07 -0.04 1.79 1.67 2f2oA1 LYS 30 HG2 0.00 0.04 -0.16 -0.04 1.46 1.30 2f2oA1 LYS 30 HG3 0.00 0.03 -0.01 -0.04 1.46 1.45 2f2oA1 LYS 30 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2f2oA1 LYS 30 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2f2oA1 LYS 30 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2f2oA1 LYS 30 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2f2oA1 GLU 31 H 0.01 0.01 -0.13 -0.55 8.60 7.95 2f2oA1 GLU 31 HA 0.01 0.08 0.57 -0.75 4.29 4.20 2f2oA1 GLU 31 HB2 -0.01 -0.13 0.20 -0.04 2.09 2.11 2f2oA1 GLU 31 HB3 0.01 0.43 0.27 -0.04 1.99 2.66 2f2oA1 GLU 31 HG2 -0.01 0.06 0.21 -0.04 2.34 2.56 2f2oA1 GLU 31 HG3 -0.00 -0.07 0.13 -0.04 2.34 2.35 2f2oA1 LEU 32 H 0.04 0.28 -0.55 -0.55 8.37 7.59 2f2oA1 LEU 32 HA 0.26 0.05 0.02 -0.75 4.35 3.92 2f2oA1 LEU 32 HB2 0.02 0.18 0.13 -0.04 1.64 1.93 2f2oA1 LEU 32 HB3 0.04 0.03 0.00 -0.04 1.64 1.67 2f2oA1 LEU 32 HG -0.08 -0.02 -0.08 -0.04 1.64 1.41 2f2oA1 LEU 32 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2f2oA1 LEU 32 HD23 0.11 -0.00 -0.05 -0.04 0.89 0.92 2f2oA1 GLY 33 H 0.04 0.56 0.08 -0.55 8.43 8.56 2f2oA1 GLY 33 HA2 0.03 0.01 0.56 -0.51 4.01 4.10 2f2oA1 GLY 33 HA3 0.02 0.02 0.34 -0.51 4.01 3.89 2f2oA1 THR 34 H 0.02 0.65 -0.03 -0.55 8.28 8.37 2f2oA1 THR 34 HA -0.00 0.01 0.43 -0.75 4.39 4.07 2f2oA1 THR 34 HB -0.01 0.14 0.21 -0.04 4.32 4.62 2f2oA1 THR 34 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 2f2oA1 VAL 35 H 0.02 0.45 -0.08 -0.55 8.24 8.07 2f2oA1 VAL 35 HA -0.10 0.05 0.45 -0.75 4.13 3.77 2f2oA1 VAL 35 HB -0.04 0.05 0.18 -0.04 2.12 2.27 2f2oA1 VAL 35 HG13 -0.64 -0.02 -0.10 -0.04 0.97 0.17 2f2oA1 VAL 35 HG23 -0.28 0.03 0.09 -0.04 0.95 0.75 2f2oA1 MET 36 H 0.06 0.67 -0.09 -0.55 8.47 8.57 2f2oA1 MET 36 HA 0.05 -0.02 0.27 -0.75 4.52 4.07 2f2oA1 MET 36 HB2 0.08 0.32 0.24 -0.04 2.15 2.75 2f2oA1 MET 36 HB3 0.04 0.02 0.01 -0.04 2.03 2.06 2f2oA1 MET 36 HG2 0.04 -0.08 -0.07 -0.04 2.63 2.47 2f2oA1 MET 36 HG3 0.06 -0.02 0.02 -0.04 2.56 2.59 2f2oA1 MET 36 HE3 0.19 -0.00 -0.04 -0.04 2.10 2.21 2f2oA1 ARG 37 H 0.01 0.51 -0.17 -0.55 8.46 8.25 2f2oA1 ARG 37 HA 0.00 0.48 0.69 -0.75 4.34 4.76 2f2oA1 ARG 37 HB2 -0.00 0.08 0.10 -0.04 1.90 2.03 2f2oA1 ARG 37 HB3 -0.00 -0.06 0.04 -0.04 1.80 1.73 2f2oA1 ARG 37 HG2 0.01 0.08 0.14 -0.04 1.67 1.86 2f2oA1 ARG 37 HG3 0.01 0.11 0.06 -0.04 1.67 1.81 2f2oA1 ARG 37 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2f2oA1 ARG 37 HD3 0.00 -0.07 0.02 -0.04 3.22 3.13 2f2oA1 SER 38 H -0.02 0.42 -0.18 -0.55 8.46 8.13 2f2oA1 SER 38 HA -0.02 0.03 0.64 -0.75 4.49 4.39 2f2oA1 SER 38 HB2 -0.06 0.12 0.16 -0.04 3.95 4.14 2f2oA1 SER 38 HB3 -0.04 -0.07 0.10 -0.04 3.93 3.88 2f2oA1 LEU 39 H -0.01 0.33 -0.33 -0.55 8.37 7.80 2f2oA1 LEU 39 HA -0.01 0.08 0.59 -0.75 4.35 4.26 2f2oA1 LEU 39 HB2 0.01 0.06 0.07 -0.04 1.64 1.74 2f2oA1 LEU 39 HB3 0.01 -0.06 0.10 -0.04 1.64 1.66 2f2oA1 LEU 39 HG -0.03 0.27 -0.02 -0.04 1.64 1.82 2f2oA1 LEU 39 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.80 2f2oA1 LEU 39 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 2f2oA1 GLY 40 H -0.00 0.33 -0.40 -0.55 8.43 7.82 2f2oA1 GLY 40 HA2 -0.00 0.02 0.25 -0.51 4.01 3.76 2f2oA1 GLY 40 HA3 -0.00 0.09 0.65 -0.51 4.01 4.24 2f2oA1 GLN 41 H 0.01 0.34 0.16 -0.55 8.47 8.43 2f2oA1 GLN 41 HA 0.01 0.18 0.87 -0.75 4.36 4.67 2f2oA1 GLN 41 HB2 0.02 -0.05 -0.20 -0.04 2.15 1.88 2f2oA1 GLN 41 HB3 0.01 -0.08 -0.03 -0.04 2.02 1.88 2f2oA1 GLN 41 HG2 0.02 0.07 -0.17 -0.04 2.40 2.27 2f2oA1 GLN 41 HG3 0.03 -0.08 -0.07 -0.04 2.39 2.23 2f2oA1 GLN 41 HE21 0.01 -0.03 -0.16 -0.04 6.97 6.75 2f2oA1 GLN 41 HE22 0.01 0.16 -0.57 -0.04 7.69 7.24 2f2oA1 ASN 42 H 0.01 0.28 -0.25 -0.55 8.53 8.02 2f2oA1 ASN 42 HA 0.01 0.15 0.63 -0.75 4.76 4.79 2f2oA1 ASN 42 HB2 0.00 0.10 -0.15 -0.04 2.88 2.80 2f2oA1 ASN 42 HB3 0.00 -0.04 0.12 -0.04 2.79 2.83 2f2oA1 ASN 42 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.93 2f2oA1 ASN 42 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 2f2oA1 PRO 43 HA 0.01 0.05 0.72 -0.51 4.44 4.71 2f2oA1 PRO 43 HB2 0.01 0.05 -0.11 -0.04 2.28 2.19 2f2oA1 PRO 43 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 2f2oA1 PRO 43 HG2 0.02 0.01 0.05 -0.04 2.03 2.06 2f2oA1 PRO 43 HG3 0.03 0.06 -0.05 -0.04 2.03 2.03 2f2oA1 PRO 43 HD2 0.01 0.18 -0.06 -0.04 3.68 3.77 2f2oA1 PRO 43 HD3 0.02 0.10 -0.61 -0.04 3.65 3.12 2f2oA1 THR 44 H 0.01 0.13 0.05 -0.55 8.28 7.92 2f2oA1 THR 44 HA 0.00 0.14 0.48 -0.75 4.39 4.26 2f2oA1 THR 44 HB 0.00 0.12 0.15 -0.04 4.32 4.56 2f2oA1 THR 44 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.09 2f2oA1 GLU 45 H 0.00 0.18 0.16 -0.55 8.60 8.40 2f2oA1 GLU 45 HA 0.00 0.14 0.36 -0.75 4.29 4.04 2f2oA1 GLU 45 HB2 0.00 0.07 0.13 -0.04 2.09 2.25 2f2oA1 GLU 45 HB3 0.00 -0.02 0.14 -0.04 1.99 2.08 2f2oA1 GLU 45 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 2f2oA1 GLU 45 HG3 0.00 -0.01 -0.26 -0.04 2.34 2.02 2f2oA1 ALA 46 H 0.00 0.08 -0.09 -0.55 8.40 7.84 2f2oA1 ALA 46 HA -0.00 0.08 0.44 -0.75 4.34 4.11 2f2oA1 ALA 46 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2f2oA1 GLU 47 H 0.00 0.06 -0.17 -0.55 8.60 7.94 2f2oA1 GLU 47 HA -0.00 0.07 0.45 -0.75 4.29 4.06 2f2oA1 GLU 47 HB2 0.00 -0.06 0.10 -0.04 2.09 2.09 2f2oA1 GLU 47 HB3 0.00 0.15 -0.00 -0.04 1.99 2.10 2f2oA1 GLU 47 HG2 0.00 0.03 -0.10 -0.04 2.34 2.23 2f2oA1 GLU 47 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2f2oA1 LEU 48 H 0.00 0.35 -0.52 -0.55 8.37 7.66 2f2oA1 LEU 48 HA 0.00 0.06 0.20 -0.75 4.35 3.86 2f2oA1 LEU 48 HB2 0.01 0.14 0.18 -0.04 1.64 1.92 2f2oA1 LEU 48 HB3 0.01 -0.09 0.09 -0.04 1.64 1.61 2f2oA1 LEU 48 HG 0.01 0.11 -0.09 -0.04 1.64 1.62 2f2oA1 LEU 48 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 2f2oA1 LEU 48 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2f2oA1 GLN 49 H -0.00 0.41 0.01 -0.55 8.47 8.34 2f2oA1 GLN 49 HA -0.00 -0.02 0.16 -0.75 4.36 3.75 2f2oA1 GLN 49 HB2 -0.00 0.11 0.03 -0.04 2.15 2.25 2f2oA1 GLN 49 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.96 2f2oA1 GLN 49 HG2 -0.00 0.16 0.14 -0.04 2.40 2.66 2f2oA1 GLN 49 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.35 2f2oA1 GLN 49 HE21 0.00 -0.01 0.01 -0.04 6.97 6.92 2f2oA1 GLN 49 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 2f2oA1 ASP 50 H -0.01 0.38 -0.42 -0.55 8.40 7.81 2f2oA1 ASP 50 HA -0.01 0.01 0.38 -0.75 4.63 4.25 2f2oA1 ASP 50 HB2 -0.01 0.05 0.07 -0.04 2.71 2.79 2f2oA1 ASP 50 HB3 -0.01 0.10 0.11 -0.04 2.70 2.86 2f2oA1 MET 51 H -0.01 0.48 -0.06 -0.55 8.47 8.33 2f2oA1 MET 51 HA -0.03 0.04 0.32 -0.75 4.52 4.10 2f2oA1 MET 51 HB2 -0.03 0.05 0.06 -0.04 2.15 2.18 2f2oA1 MET 51 HB3 -0.05 -0.04 0.02 -0.04 2.03 1.93 2f2oA1 MET 51 HG2 -0.02 -0.02 -0.00 -0.04 2.63 2.54 2f2oA1 MET 51 HG3 -0.01 0.16 0.07 -0.04 2.56 2.74 2f2oA1 MET 51 HE3 -0.03 -0.00 -0.06 -0.04 2.10 1.97 2f2oA1 ILE 52 H -0.02 0.54 -0.23 -0.55 8.25 7.99 2f2oA1 ILE 52 HA -0.02 0.03 0.63 -0.75 4.18 4.06 2f2oA1 ILE 52 HB -0.01 0.08 0.07 -0.04 1.89 1.99 2f2oA1 ILE 52 HG12 -0.02 -0.02 -0.15 -0.04 1.49 1.26 2f2oA1 ILE 52 HG13 -0.02 0.14 -0.08 -0.04 1.21 1.21 2f2oA1 ILE 52 HG23 -0.00 0.01 -0.29 -0.04 0.93 0.61 2f2oA1 ILE 52 HD13 -0.01 -0.02 -0.23 -0.04 0.88 0.58 2f2oA1 ASN 53 H -0.01 0.64 0.07 -0.55 8.53 8.68 2f2oA1 ASN 53 HA -0.01 -0.05 0.20 -0.75 4.76 4.15 2f2oA1 ASN 53 HB2 -0.01 0.02 0.12 -0.04 2.88 2.98 2f2oA1 ASN 53 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.78 2f2oA1 ASN 53 HD21 -0.00 -0.08 -0.06 -0.04 7.03 6.85 2f2oA1 ASN 53 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.59 2f2oA1 GLU 54 H -0.02 0.47 -0.33 -0.55 8.60 8.18 2f2oA1 GLU 54 HA -0.02 0.04 0.31 -0.75 4.29 3.88 2f2oA1 GLU 54 HB2 -0.03 0.11 0.08 -0.04 2.09 2.22 2f2oA1 GLU 54 HB3 -0.03 -0.04 -0.03 -0.04 1.99 1.85 2f2oA1 GLU 54 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.26 2f2oA1 GLU 54 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 2f2oA1 VAL 55 H -0.02 0.34 -0.23 -0.55 8.24 7.78 2f2oA1 VAL 55 HA -0.02 0.19 0.88 -0.75 4.13 4.42 2f2oA1 VAL 55 HB -0.03 -0.10 0.22 -0.04 2.12 2.16 2f2oA1 VAL 55 HG13 -0.06 -0.00 -0.11 -0.04 0.97 0.75 2f2oA1 VAL 55 HG23 -0.03 0.04 -0.03 -0.04 0.95 0.89 2f2oA1 ASP 56 H -0.01 0.35 -0.29 -0.55 8.40 7.90 2f2oA1 ASP 56 HA 0.01 0.00 0.40 -0.75 4.63 4.29 2f2oA1 ASP 56 HB2 0.00 0.22 -0.09 -0.04 2.71 2.80 2f2oA1 ASP 56 HB3 -0.00 0.10 0.14 -0.04 2.70 2.91 2f2oA1 ALA 57 H 0.00 0.35 0.25 -0.55 8.40 8.45 2f2oA1 ALA 57 HA -0.00 0.13 0.08 -0.75 4.34 3.80 2f2oA1 ALA 57 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2f2oA1 ASP 58 H 0.01 -0.03 -0.08 -0.55 8.40 7.75 2f2oA1 ASP 58 HA 0.01 0.32 0.93 -0.75 4.63 5.13 2f2oA1 ASP 58 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 2f2oA1 ASP 58 HB3 0.01 -0.00 0.05 -0.04 2.70 2.72 2f2oA1 GLY 59 H 0.01 0.16 -0.28 -0.55 8.43 7.76 2f2oA1 GLY 59 HA2 0.00 0.13 0.27 -0.51 4.01 3.90 2f2oA1 GLY 59 HA3 0.00 0.14 0.29 -0.51 4.01 3.93 2f2oA1 ASN 60 H 0.01 -0.03 -0.17 -0.55 8.53 7.79 2f2oA1 ASN 60 HA 0.01 0.20 0.22 -0.75 4.76 4.44 2f2oA1 ASN 60 HB2 0.01 0.03 0.07 -0.04 2.88 2.95 2f2oA1 ASN 60 HB3 0.01 0.07 -0.06 -0.04 2.79 2.78 2f2oA1 ASN 60 HD21 0.03 -0.03 -0.09 -0.04 7.03 6.90 2f2oA1 ASN 60 HD22 0.02 0.05 -0.05 -0.04 7.74 7.73 2f2oA1 GLY 61 H 0.01 0.06 -0.22 -0.55 8.43 7.73 2f2oA1 GLY 61 HA2 0.01 0.03 0.24 -0.51 4.01 3.77 2f2oA1 GLY 61 HA3 0.01 0.17 0.51 -0.51 4.01 4.19 2f2oA1 THR 62 H 0.02 0.08 -0.23 -0.55 8.28 7.60 2f2oA1 THR 62 HA 0.01 0.19 0.89 -0.75 4.39 4.73 2f2oA1 THR 62 HB 0.02 0.13 -0.10 -0.04 4.32 4.33 2f2oA1 THR 62 HG23 0.02 0.01 -0.24 -0.04 1.22 0.96 2f2oA1 ILE 63 H 0.02 0.77 0.30 -0.55 8.25 8.79 2f2oA1 ILE 63 HA 0.06 0.05 0.65 -0.75 4.18 4.19 2f2oA1 ILE 63 HB 0.00 -0.07 0.23 -0.04 1.89 2.01 2f2oA1 ILE 63 HG12 0.01 0.05 -0.16 -0.04 1.49 1.36 2f2oA1 ILE 63 HG13 -0.00 -0.05 -0.11 -0.04 1.21 1.01 2f2oA1 ILE 63 HG23 0.16 0.05 -0.17 -0.04 0.93 0.93 2f2oA1 ILE 63 HD13 -0.04 0.02 -0.12 -0.04 0.88 0.70 2f2oA1 ASP 64 H 0.11 0.09 0.19 -0.55 8.40 8.24 2f2oA1 ASP 64 HA 0.28 0.37 0.83 -0.75 4.63 5.36 2f2oA1 ASP 64 HB2 0.07 0.01 0.26 -0.04 2.71 3.01 2f2oA1 ASP 64 HB3 0.09 0.07 0.11 -0.04 2.70 2.92 2f2oA1 PHE 65 H 0.06 0.22 0.18 -0.55 8.34 8.23 2f2oA1 PHE 65 HA -0.34 0.10 0.23 -0.75 4.62 3.86 2f2oA1 PHE 65 HB2 -0.48 0.06 0.14 -0.04 3.15 2.82 2f2oA1 PHE 65 HB3 -0.18 0.05 0.14 -0.04 3.06 3.03 2f2oA1 PHE 65 HD2 -0.70 0.00 -0.11 -0.04 7.28 6.44 2f2oA1 PHE 65 HE2 0.00 0.02 -0.06 -0.04 7.38 7.30 2f2oA1 PHE 65 HZ 0.20 -0.04 -0.26 -0.04 7.32 7.17 2f2oA1 PRO 66 HA 0.04 0.11 0.44 -0.51 4.44 4.53 2f2oA1 PRO 66 HB2 0.02 0.08 0.04 -0.04 2.28 2.38 2f2oA1 PRO 66 HB3 0.05 0.08 0.11 -0.04 2.02 2.22 2f2oA1 PRO 66 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 2f2oA1 PRO 66 HG3 0.05 0.12 0.09 -0.04 2.03 2.24 2f2oA1 PRO 66 HD2 0.08 -0.07 0.14 -0.04 3.68 3.79 2f2oA1 PRO 66 HD3 0.12 0.18 0.19 -0.04 3.65 4.09 2f2oA1 GLU 67 H 0.06 0.03 -0.34 -0.55 8.60 7.80 2f2oA1 GLU 67 HA -0.01 0.12 0.58 -0.75 4.29 4.23 2f2oA1 GLU 67 HB2 0.08 -0.10 0.12 -0.04 2.09 2.15 2f2oA1 GLU 67 HB3 0.03 0.10 0.06 -0.04 1.99 2.13 2f2oA1 GLU 67 HG2 0.01 0.18 0.19 -0.04 2.34 2.68 2f2oA1 GLU 67 HG3 0.03 -0.09 0.08 -0.04 2.34 2.31 2f2oA1 PHE 68 H 0.19 0.55 -0.16 -0.55 8.34 8.36 2f2oA1 PHE 68 HA -0.12 0.01 0.37 -0.75 4.62 4.13 2f2oA1 PHE 68 HB2 0.08 0.01 0.03 -0.04 3.15 3.23 2f2oA1 PHE 68 HB3 -0.04 0.11 0.19 -0.04 3.06 3.27 2f2oA1 PHE 68 HD2 -0.33 -0.00 -0.07 -0.04 7.28 6.84 2f2oA1 PHE 68 HE2 -0.38 0.03 -0.08 -0.04 7.38 6.91 2f2oA1 PHE 68 HZ 0.19 0.04 -0.27 -0.04 7.32 7.24 2f2oA1 LEU 69 H -0.08 0.48 -0.18 -0.55 8.37 8.04 2f2oA1 LEU 69 HA -0.46 0.00 0.28 -0.75 4.35 3.41 2f2oA1 LEU 69 HB2 -0.14 0.09 0.19 -0.04 1.64 1.74 2f2oA1 LEU 69 HB3 -0.24 0.00 -0.06 -0.04 1.64 1.30 2f2oA1 LEU 69 HG -0.57 -0.00 -0.00 -0.04 1.64 1.03 2f2oA1 LEU 69 HD13 -0.48 -0.01 -0.02 -0.04 0.93 0.38 2f2oA1 LEU 69 HD23 0.10 0.01 -0.09 -0.04 0.89 0.87 2f2oA1 THR 70 H -0.13 0.42 -0.22 -0.55 8.28 7.80 2f2oA1 THR 70 HA -0.13 -0.01 0.51 -0.75 4.39 4.01 2f2oA1 THR 70 HB -0.08 0.12 0.22 -0.04 4.32 4.54 2f2oA1 THR 70 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.10 2f2oA1 MET 71 H -0.17 0.72 -0.00 -0.55 8.47 8.47 2f2oA1 MET 71 HA -0.14 -0.00 0.51 -0.75 4.52 4.14 2f2oA1 MET 71 HB2 -0.14 0.02 0.14 -0.04 2.15 2.12 2f2oA1 MET 71 HB3 -0.36 0.09 0.19 -0.04 2.03 1.90 2f2oA1 MET 71 HG2 -0.18 -0.05 -0.04 -0.04 2.63 2.32 2f2oA1 MET 71 HG3 -0.12 0.02 0.05 -0.04 2.56 2.47 2f2oA1 MET 71 HE3 -0.09 0.01 -0.10 -0.04 2.10 1.88 2f2oA1 MET 72 H -0.51 0.61 -0.11 -0.55 8.47 7.91 2f2oA1 MET 72 HA -0.27 -0.01 0.33 -0.75 4.52 3.82 2f2oA1 MET 72 HB2 -0.37 0.13 0.13 -0.04 2.15 2.00 2f2oA1 MET 72 HB3 -0.18 -0.06 -0.06 -0.04 2.03 1.68 2f2oA1 MET 72 HG2 -1.21 0.16 0.00 -0.04 2.63 1.54 2f2oA1 MET 72 HG3 -0.41 -0.04 -0.03 -0.04 2.56 2.04 2f2oA1 MET 72 HE3 -0.51 0.02 -0.12 -0.04 2.10 1.45 2f2oA1 ALA 73 H -0.20 0.63 0.02 -0.55 8.40 8.29 2f2oA1 ALA 73 HA -0.08 -0.00 0.57 -0.75 4.34 4.08 2f2oA1 ALA 73 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 2f2oA1 ARG 74 H -0.10 0.63 0.01 -0.55 8.46 8.45 2f2oA1 ARG 74 HA -0.05 0.01 0.56 -0.75 4.34 4.11 2f2oA1 ARG 74 HB2 -0.08 0.26 0.18 -0.04 1.90 2.22 2f2oA1 ARG 74 HB3 -0.06 0.02 0.00 -0.04 1.80 1.72 2f2oA1 ARG 74 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.56 2f2oA1 ARG 74 HG3 -0.04 -0.04 0.08 -0.04 1.67 1.62 2f2oA1 ARG 74 HD2 -0.04 -0.03 0.01 -0.04 3.22 3.12 2f2oA1 ARG 74 HD3 -0.05 0.03 0.02 -0.04 3.22 3.17 2f2oA1 LYS 75 H -0.09 0.58 -0.13 -0.55 8.42 8.22 2f2oA1 LYS 75 HA -0.04 0.00 0.30 -0.75 4.32 3.83 2f2oA1 LYS 75 HB2 -0.10 0.30 0.14 -0.04 1.87 2.17 2f2oA1 LYS 75 HB3 -0.05 -0.01 -0.01 -0.04 1.79 1.68 2f2oA1 LYS 75 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.35 2f2oA1 LYS 75 HG3 -0.04 -0.01 -0.03 -0.04 1.46 1.33 2f2oA1 LYS 75 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 2f2oA1 LYS 75 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 2f2oA1 LYS 75 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.89 2f2oA1 LYS 75 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 2f2oA1 MET 76 H -0.06 0.69 0.13 -0.55 8.47 8.68 2f2oA1 MET 76 HA -0.00 -0.00 0.49 -0.75 4.52 4.25 2f2oA1 MET 76 HB2 -0.03 0.23 0.21 -0.04 2.15 2.52 2f2oA1 MET 76 HB3 -0.01 0.03 0.06 -0.04 2.03 2.06 2f2oA1 MET 76 HG2 0.02 -0.02 -0.04 -0.04 2.63 2.55 2f2oA1 MET 76 HG3 0.01 -0.02 0.04 -0.04 2.56 2.55 2f2oA1 MET 76 HE3 0.01 0.03 -0.12 -0.04 2.10 1.98 2f2oA1 LYS 77 H -0.03 0.57 -0.25 -0.55 8.42 8.16 2f2oA1 LYS 77 HA -0.00 -0.06 0.38 -0.75 4.32 3.88 2f2oA1 LYS 77 HB2 -0.01 -0.01 0.17 -0.04 1.87 1.97 2f2oA1 LYS 77 HB3 -0.02 0.16 0.27 -0.04 1.79 2.16 2f2oA1 LYS 77 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.39 2f2oA1 LYS 77 HG3 -0.01 -0.08 0.03 -0.04 1.46 1.37 2f2oA1 LYS 77 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2f2oA1 LYS 77 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 2f2oA1 LYS 77 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2f2oA1 LYS 77 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2f2oA1 ASP 78 H -0.01 0.58 -0.04 -0.55 8.40 8.38 2f2oA1 ASP 78 HA 0.00 -0.02 0.31 -0.75 4.63 4.17 2f2oA1 ASP 78 HB2 -0.01 0.06 0.07 -0.04 2.71 2.78 2f2oA1 ASP 78 HB3 -0.00 -0.07 0.04 -0.04 2.70 2.63 2f2oA1 THR 79 H -0.00 0.91 0.09 -0.55 8.28 8.73 2f2oA1 THR 79 HA 0.02 -0.01 0.78 -0.75 4.39 4.43 2f2oA1 THR 79 HB 0.01 0.08 -0.04 -0.04 4.32 4.33 2f2oA1 THR 79 HG23 0.02 -0.02 0.01 -0.04 1.22 1.18 2f2oA1 ASP 80 H 0.01 0.46 -0.28 -0.55 8.40 8.04 2f2oA1 ASP 80 HA 0.02 0.04 0.42 -0.75 4.63 4.36 2f2oA1 ASP 80 HB2 0.01 0.08 0.22 -0.04 2.71 2.98 2f2oA1 ASP 80 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 2f2oA1 SER 81 H 0.02 0.40 0.18 -0.55 8.46 8.51 2f2oA1 SER 81 HA 0.03 -0.01 0.52 -0.75 4.49 4.29 2f2oA1 SER 81 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 2f2oA1 SER 81 HB3 0.01 0.17 0.20 -0.04 3.93 4.27 2f2oA1 GLU 82 H 0.03 0.49 -0.44 -0.55 8.60 8.14 2f2oA1 GLU 82 HA 0.08 0.02 0.22 -0.75 4.29 3.85 2f2oA1 GLU 82 HB2 0.08 -0.08 0.09 -0.04 2.09 2.14 2f2oA1 GLU 82 HB3 0.04 0.16 0.15 -0.04 1.99 2.30 2f2oA1 GLU 82 HG2 0.04 0.09 0.03 -0.04 2.34 2.46 2f2oA1 GLU 82 HG3 0.07 -0.09 -0.12 -0.04 2.34 2.16 2f2oA1 GLU 83 H 0.04 0.64 -0.03 -0.55 8.60 8.70 2f2oA1 GLU 83 HA 0.05 -0.03 0.64 -0.75 4.29 4.20 2f2oA1 GLU 83 HB2 0.03 0.02 0.19 -0.04 2.09 2.29 2f2oA1 GLU 83 HB3 0.04 0.16 0.19 -0.04 1.99 2.34 2f2oA1 GLU 83 HG2 0.04 0.00 -0.13 -0.04 2.34 2.21 2f2oA1 GLU 83 HG3 0.03 -0.06 0.07 -0.04 2.34 2.34 2f2oA1 GLU 84 H 0.07 0.54 -0.31 -0.55 8.60 8.36 2f2oA1 GLU 84 HA 0.09 0.13 0.43 -0.75 4.29 4.19 2f2oA1 GLU 84 HB2 0.08 -0.12 -0.12 -0.04 2.09 1.89 2f2oA1 GLU 84 HB3 0.06 0.02 -0.10 -0.04 1.99 1.93 2f2oA1 GLU 84 HG2 0.05 0.22 0.20 -0.04 2.34 2.78 2f2oA1 GLU 84 HG3 0.07 -0.03 0.03 -0.04 2.34 2.37 2f2oA1 ILE 85 H 0.12 0.56 0.09 -0.55 8.25 8.48 2f2oA1 ILE 85 HA 0.27 0.03 0.49 -0.75 4.18 4.21 2f2oA1 ILE 85 HB 0.15 0.10 0.18 -0.04 1.89 2.28 2f2oA1 ILE 85 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.45 2f2oA1 ILE 85 HG13 0.06 -0.04 0.07 -0.04 1.21 1.26 2f2oA1 ILE 85 HG23 0.36 -0.02 -0.20 -0.04 0.93 1.03 2f2oA1 ILE 85 HD13 -0.00 0.02 0.01 -0.04 0.88 0.87 2f2oA1 ARG 86 H 0.21 0.65 -0.12 -0.55 8.46 8.64 2f2oA1 ARG 86 HA 0.27 -0.06 0.27 -0.75 4.34 4.07 2f2oA1 ARG 86 HB2 0.01 -0.06 0.10 -0.04 1.90 1.91 2f2oA1 ARG 86 HB3 0.07 0.17 0.17 -0.04 1.80 2.17 2f2oA1 ARG 86 HG2 0.01 0.08 -0.19 -0.04 1.67 1.52 2f2oA1 ARG 86 HG3 -0.09 -0.11 0.04 -0.04 1.67 1.46 2f2oA1 ARG 86 HD2 -0.04 0.05 -0.00 -0.04 3.22 3.18 2f2oA1 ARG 86 HD3 -0.11 -0.03 -0.01 -0.04 3.22 3.03 2f2oA1 GLU 87 H 0.13 0.44 -0.33 -0.55 8.60 8.29 2f2oA1 GLU 87 HA 0.07 -0.01 0.39 -0.75 4.29 3.98 2f2oA1 GLU 87 HB2 0.07 0.14 0.19 -0.04 2.09 2.44 2f2oA1 GLU 87 HB3 0.09 0.08 0.18 -0.04 1.99 2.30 2f2oA1 GLU 87 HG2 0.06 -0.02 -0.23 -0.04 2.34 2.10 2f2oA1 GLU 87 HG3 0.04 -0.08 -0.10 -0.04 2.34 2.16 2f2oA1 ALA 88 H 0.23 0.68 -0.05 -0.55 8.40 8.70 2f2oA1 ALA 88 HA 0.08 -0.00 0.29 -0.75 4.34 3.96 2f2oA1 ALA 88 HB3 0.47 0.00 0.13 -0.04 1.41 1.97 2f2oA1 PHE 89 H 0.35 0.66 -0.21 -0.55 8.34 8.59 2f2oA1 PHE 89 HA -0.63 -0.03 0.31 -0.75 4.62 3.52 2f2oA1 PHE 89 HB2 0.03 0.03 -0.01 -0.04 3.15 3.16 2f2oA1 PHE 89 HB3 -0.03 0.12 0.01 -0.04 3.06 3.12 2f2oA1 PHE 89 HD2 -0.46 0.06 -0.17 -0.04 7.28 6.67 2f2oA1 PHE 89 HE2 -0.08 0.01 -0.33 -0.04 7.38 6.95 2f2oA1 PHE 89 HZ -0.08 0.06 -0.37 -0.04 7.32 6.88 2f2oA1 ARG 90 H 0.14 0.53 -0.12 -0.55 8.46 8.46 2f2oA1 ARG 90 HA 0.01 -0.04 0.44 -0.75 4.34 4.00 2f2oA1 ARG 90 HB2 0.06 -0.02 0.11 -0.04 1.90 2.01 2f2oA1 ARG 90 HB3 0.04 0.18 0.15 -0.04 1.80 2.13 2f2oA1 ARG 90 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.58 2f2oA1 ARG 90 HG3 0.01 -0.05 0.01 -0.04 1.67 1.59 2f2oA1 ARG 90 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2f2oA1 ARG 90 HD3 0.01 0.07 -0.04 -0.04 3.22 3.22 2f2oA1 VAL 91 H -0.04 0.54 -0.17 -0.55 8.24 8.01 2f2oA1 VAL 91 HA -0.11 0.02 0.42 -0.75 4.13 3.71 2f2oA1 VAL 91 HB -0.24 0.11 0.10 -0.04 2.12 2.04 2f2oA1 VAL 91 HG13 -0.35 -0.03 -0.16 -0.04 0.97 0.39 2f2oA1 VAL 91 HG23 -0.06 0.04 -0.03 -0.04 0.95 0.86 2f2oA1 PHE 92 H -0.16 0.46 -0.16 -0.55 8.34 7.93 2f2oA1 PHE 92 HA -0.09 0.07 0.53 -0.75 4.62 4.37 2f2oA1 PHE 92 HB2 -0.45 0.11 0.09 -0.04 3.15 2.86 2f2oA1 PHE 92 HB3 -0.21 -0.18 -0.07 -0.04 3.06 2.56 2f2oA1 PHE 92 HD2 -0.08 0.07 -0.03 -0.04 7.28 7.20 2f2oA1 PHE 92 HE2 0.19 -0.04 -0.05 -0.04 7.38 7.44 2f2oA1 PHE 92 HZ 0.11 -0.01 -0.07 -0.04 7.32 7.31 2f2oA1 ASP 93 H -0.26 0.64 -0.17 -0.55 8.40 8.06 2f2oA1 ASP 93 HA -0.16 -0.06 0.36 -0.75 4.63 4.01 2f2oA1 ASP 93 HB2 -0.72 0.02 -0.08 -0.04 2.71 1.90 2f2oA1 ASP 93 HB3 -0.21 0.11 0.16 -0.04 2.70 2.72 2f2oA1 LYS 94 H -0.07 0.26 0.26 -0.55 8.42 8.31 2f2oA1 LYS 94 HA -0.06 0.22 0.09 -0.75 4.32 3.83 2f2oA1 LYS 94 HB2 -0.08 -0.16 0.14 -0.04 1.87 1.73 2f2oA1 LYS 94 HB3 -0.08 -0.02 -0.05 -0.04 1.79 1.60 2f2oA1 LYS 94 HG2 -0.07 0.24 -0.10 -0.04 1.46 1.49 2f2oA1 LYS 94 HG3 -0.08 0.01 0.10 -0.04 1.46 1.45 2f2oA1 LYS 94 HD2 -0.11 -0.09 0.02 -0.04 1.69 1.46 2f2oA1 LYS 94 HD3 -0.07 -0.05 0.01 -0.04 1.68 1.54 2f2oA1 LYS 94 HE2 -0.07 0.30 0.09 -0.04 2.99 3.27 2f2oA1 LYS 94 HE3 -0.02 -0.08 0.01 -0.04 2.99 2.86 2f2oA1 ASP 95 H -0.04 -0.00 0.02 -0.55 8.40 7.83 2f2oA1 ASP 95 HA -0.02 0.24 0.87 -0.75 4.63 4.96 2f2oA1 ASP 95 HB2 -0.01 0.05 0.16 -0.04 2.71 2.87 2f2oA1 ASP 95 HB3 -0.02 -0.00 0.13 -0.04 2.70 2.76 2f2oA1 GLY 96 H -0.02 0.52 -0.29 -0.55 8.43 8.09 2f2oA1 GLY 96 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 2f2oA1 GLY 96 HA3 0.00 0.10 0.32 -0.51 4.01 3.93 2f2oA1 ASN 97 H 0.04 0.02 -0.35 -0.55 8.53 7.68 2f2oA1 ASN 97 HA 0.06 0.23 0.41 -0.75 4.76 4.70 2f2oA1 ASN 97 HB2 0.11 0.03 0.10 -0.04 2.88 3.07 2f2oA1 ASN 97 HB3 0.06 0.08 -0.03 -0.04 2.79 2.85 2f2oA1 ASN 97 HD21 0.12 -0.03 -0.07 -0.04 7.03 7.01 2f2oA1 ASN 97 HD22 0.09 0.04 -0.02 -0.04 7.74 7.81 2f2oA1 GLY 98 H 0.07 0.09 -0.45 -0.55 8.43 7.60 2f2oA1 GLY 98 HA2 0.10 0.03 0.24 -0.51 4.01 3.88 2f2oA1 GLY 98 HA3 -0.15 0.14 0.49 -0.51 4.01 3.98 2f2oA1 TYR 99 H 0.14 0.09 -0.31 -0.55 8.29 7.66 2f2oA1 TYR 99 HA 0.20 0.21 0.67 -0.75 4.56 4.88 2f2oA1 TYR 99 HB2 0.03 -0.04 -0.19 -0.04 3.06 2.82 2f2oA1 TYR 99 HB3 0.04 -0.03 -0.32 -0.04 2.98 2.63 2f2oA1 TYR 99 HD2 0.06 -0.01 -0.27 -0.04 7.15 6.90 2f2oA1 TYR 99 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 2f2oA1 ILE 100 H 0.08 1.03 0.20 -0.55 8.25 9.00 2f2oA1 ILE 100 HA -0.12 0.08 0.66 -0.75 4.18 4.04 2f2oA1 ILE 100 HB -0.08 0.01 0.23 -0.04 1.89 2.01 2f2oA1 ILE 100 HG12 -0.50 0.02 -0.18 -0.04 1.49 0.79 2f2oA1 ILE 100 HG13 -0.93 -0.03 -0.14 -0.04 1.21 0.06 2f2oA1 ILE 100 HG23 -0.15 0.03 -0.13 -0.04 0.93 0.65 2f2oA1 ILE 100 HD13 -0.73 0.02 -0.05 -0.04 0.88 0.08 2f2oA1 SER 101 H -0.01 0.17 0.18 -0.55 8.46 8.25 2f2oA1 SER 101 HA 0.01 0.23 0.75 -0.75 4.49 4.73 2f2oA1 SER 101 HB2 0.00 -0.02 0.23 -0.04 3.95 4.12 2f2oA1 SER 101 HB3 0.01 0.15 0.11 -0.04 3.93 4.16 2f2oA1 ALA 102 H 0.00 0.27 0.20 -0.55 8.40 8.33 2f2oA1 ALA 102 HA 0.00 0.17 0.55 -0.75 4.34 4.31 2f2oA1 ALA 102 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2f2oA1 ALA 103 H 0.01 0.10 -0.04 -0.55 8.40 7.93 2f2oA1 ALA 103 HA 0.04 0.12 0.26 -0.75 4.34 4.00 2f2oA1 ALA 103 HB3 0.02 0.03 0.07 -0.04 1.41 1.50 2f2oA1 GLU 104 H 0.01 -0.08 -0.31 -0.55 8.60 7.68 2f2oA1 GLU 104 HA 0.04 0.12 0.62 -0.75 4.29 4.30 2f2oA1 GLU 104 HB2 -0.00 -0.12 0.18 -0.04 2.09 2.10 2f2oA1 GLU 104 HB3 0.02 0.38 0.15 -0.04 1.99 2.50 2f2oA1 GLU 104 HG2 -0.05 0.07 0.15 -0.04 2.34 2.47 2f2oA1 GLU 104 HG3 -0.02 -0.11 0.09 -0.04 2.34 2.25 2f2oA1 LEU 105 H 0.02 0.45 -0.21 -0.55 8.37 8.09 2f2oA1 LEU 105 HA 0.08 0.08 0.46 -0.75 4.35 4.21 2f2oA1 LEU 105 HB2 -0.07 0.03 0.05 -0.04 1.64 1.61 2f2oA1 LEU 105 HB3 -0.01 -0.01 0.17 -0.04 1.64 1.75 2f2oA1 LEU 105 HG -0.02 -0.01 -0.15 -0.04 1.64 1.42 2f2oA1 LEU 105 HD13 -0.22 -0.01 0.00 -0.04 0.93 0.66 2f2oA1 LEU 105 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 2f2oA1 ARG 106 H 0.05 0.72 -0.03 -0.55 8.46 8.65 2f2oA1 ARG 106 HA 0.05 0.02 0.40 -0.75 4.34 4.06 2f2oA1 ARG 106 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 2f2oA1 ARG 106 HB3 0.06 0.01 0.12 -0.04 1.80 1.95 2f2oA1 ARG 106 HG2 0.03 0.01 -0.18 -0.04 1.67 1.48 2f2oA1 ARG 106 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 2f2oA1 ARG 106 HD2 0.02 0.14 -0.05 -0.04 3.22 3.29 2f2oA1 ARG 106 HD3 0.02 -0.11 -0.13 -0.04 3.22 2.96 2f2oA1 HIS 107 H 0.17 0.51 -0.09 -0.55 8.41 8.46 2f2oA1 HIS 107 HA 0.02 -0.02 0.47 -0.75 4.63 4.34 2f2oA1 HIS 107 HB2 0.02 0.12 0.19 -0.04 3.26 3.56 2f2oA1 HIS 107 HB3 0.03 0.10 0.05 -0.04 3.20 3.34 2f2oA1 HIS 107 HD2 -0.01 0.05 -0.12 -0.04 6.97 6.85 2f2oA1 HIS 107 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.69 2f2oA1 VAL 108 H 0.22 0.45 -0.22 -0.55 8.24 8.13 2f2oA1 VAL 108 HA 0.07 0.10 0.86 -0.75 4.13 4.40 2f2oA1 VAL 108 HB 0.42 0.06 0.16 -0.04 2.12 2.73 2f2oA1 VAL 108 HG13 -0.29 -0.01 -0.23 -0.04 0.97 0.40 2f2oA1 VAL 108 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.87 2f2oA1 MET 109 H 0.23 0.45 0.06 -0.55 8.47 8.66 2f2oA1 MET 109 HA 0.12 -0.01 0.52 -0.75 4.52 4.39 2f2oA1 MET 109 HB2 0.07 0.06 0.15 -0.04 2.15 2.40 2f2oA1 MET 109 HB3 0.06 -0.01 -0.04 -0.04 2.03 2.00 2f2oA1 MET 109 HG2 0.15 0.16 0.12 -0.04 2.63 3.02 2f2oA1 MET 109 HG3 0.05 -0.13 -0.05 -0.04 2.56 2.39 2f2oA1 MET 109 HE3 0.34 -0.02 -0.15 -0.04 2.10 2.23 2f2oA1 THR 110 H 0.03 0.41 -0.36 -0.55 8.28 7.80 2f2oA1 THR 110 HA -0.01 0.06 0.35 -0.75 4.39 4.04 2f2oA1 THR 110 HB -0.09 0.04 0.23 -0.04 4.32 4.45 2f2oA1 THR 110 HG23 -0.06 -0.03 -0.10 -0.04 1.22 0.99 2f2oA1 ASN 111 H -0.05 0.44 0.01 -0.55 8.53 8.39 2f2oA1 ASN 111 HA -0.06 -0.06 0.26 -0.75 4.76 4.15 2f2oA1 ASN 111 HB2 -0.03 0.09 0.22 -0.04 2.88 3.12 2f2oA1 ASN 111 HB3 -0.04 -0.09 0.10 -0.04 2.79 2.72 2f2oA1 ASN 111 HD21 -0.21 -0.08 0.04 -0.04 7.03 6.74 2f2oA1 ASN 111 HD22 -0.05 -0.03 0.05 -0.04 7.74 7.67 2f2oA1 LEU 112 H -0.00 0.37 -0.40 -0.55 8.37 7.79 2f2oA1 LEU 112 HA -0.01 0.04 0.46 -0.75 4.35 4.08 2f2oA1 LEU 112 HB2 -0.00 -0.08 0.02 -0.04 1.64 1.54 2f2oA1 LEU 112 HB3 0.02 0.21 0.03 -0.04 1.64 1.87 2f2oA1 LEU 112 HG 0.02 -0.09 0.01 -0.04 1.64 1.54 2f2oA1 LEU 112 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 2f2oA1 LEU 112 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 2f2oA1 LYS 115 HA 0.00 -0.05 0.23 -0.75 4.32 3.75 2f2oA1 LYS 115 HB2 -0.00 0.05 0.01 -0.04 1.87 1.89 2f2oA1 LYS 115 HB3 0.00 -0.08 0.04 -0.04 1.79 1.71 2f2oA1 LYS 115 HG2 -0.00 -0.04 -0.06 -0.04 1.46 1.31 2f2oA1 LYS 115 HG3 -0.01 0.05 -0.01 -0.04 1.46 1.45 2f2oA1 LYS 115 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 2f2oA1 LYS 115 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 2f2oA1 LYS 115 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2f2oA1 LYS 115 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2f2oA1 LEU 116 H 0.01 0.20 0.11 -0.55 8.37 8.14 2f2oA1 LEU 116 HA 0.01 0.13 0.91 -0.75 4.35 4.64 2f2oA1 LEU 116 HB2 0.02 -0.03 0.02 -0.04 1.64 1.60 2f2oA1 LEU 116 HB3 0.01 -0.08 -0.06 -0.04 1.64 1.48 2f2oA1 LEU 116 HG 0.02 0.10 -0.34 -0.04 1.64 1.38 2f2oA1 LEU 116 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 2f2oA1 LEU 116 HD23 0.01 0.08 -0.07 -0.04 0.89 0.87 2f2oA1 THR 117 H 0.01 0.13 0.12 -0.55 8.28 7.99 2f2oA1 THR 117 HA 0.01 0.21 0.69 -0.75 4.39 4.54 2f2oA1 THR 117 HB 0.00 0.16 0.15 -0.04 4.32 4.59 2f2oA1 THR 117 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.13 2f2oA1 ASP 118 H 0.01 0.21 0.18 -0.55 8.40 8.25 2f2oA1 ASP 118 HA 0.01 0.14 0.34 -0.75 4.63 4.37 2f2oA1 ASP 118 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 2f2oA1 ASP 118 HB3 0.01 0.03 0.01 -0.04 2.70 2.70 2f2oA1 GLU 119 H 0.00 0.06 -0.06 -0.55 8.60 8.06 2f2oA1 GLU 119 HA 0.00 0.13 0.37 -0.75 4.29 4.03 2f2oA1 GLU 119 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 2f2oA1 GLU 119 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 2f2oA1 GLU 119 HG2 0.00 0.02 -0.12 -0.04 2.34 2.21 2f2oA1 GLU 119 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 2f2oA1 GLU 120 H 0.00 -0.02 -0.31 -0.55 8.60 7.73 2f2oA1 GLU 120 HA 0.00 0.07 0.42 -0.75 4.29 4.03 2f2oA1 GLU 120 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2f2oA1 GLU 120 HB3 0.01 0.08 -0.08 -0.04 1.99 1.96 2f2oA1 GLU 120 HG2 0.00 0.08 0.04 -0.04 2.34 2.42 2f2oA1 GLU 120 HG3 0.00 -0.09 0.01 -0.04 2.34 2.22 2f2oA1 VAL 121 H 0.01 0.44 -0.18 -0.55 8.24 7.96 2f2oA1 VAL 121 HA 0.00 0.11 0.59 -0.75 4.13 4.08 2f2oA1 VAL 121 HB 0.01 -0.04 0.07 -0.04 2.12 2.11 2f2oA1 VAL 121 HG13 0.02 0.06 -0.06 -0.04 0.97 0.94 2f2oA1 VAL 121 HG23 0.01 0.02 0.08 -0.04 0.95 1.03 2f2oA1 ASP 122 H 0.00 0.63 -0.02 -0.55 8.40 8.47 2f2oA1 ASP 122 HA 0.00 -0.02 0.41 -0.75 4.63 4.26 2f2oA1 ASP 122 HB2 0.00 0.12 0.17 -0.04 2.71 2.96 2f2oA1 ASP 122 HB3 0.00 -0.02 0.02 -0.04 2.70 2.65 2f2oA1 GLU 123 H 0.00 0.40 -0.35 -0.55 8.60 8.11 2f2oA1 GLU 123 HA 0.00 0.04 0.66 -0.75 4.29 4.24 2f2oA1 GLU 123 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 2f2oA1 GLU 123 HB3 0.00 0.11 0.14 -0.04 1.99 2.19 2f2oA1 GLU 123 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.26 2f2oA1 GLU 123 HG3 -0.00 0.04 -0.20 -0.04 2.34 2.14 2f2oA1 MET 124 H -0.00 0.43 -0.06 -0.55 8.47 8.29 2f2oA1 MET 124 HA -0.01 0.02 0.38 -0.75 4.52 4.16 2f2oA1 MET 124 HB2 -0.01 0.11 0.26 -0.04 2.15 2.47 2f2oA1 MET 124 HB3 -0.02 0.03 0.09 -0.04 2.03 2.09 2f2oA1 MET 124 HG2 -0.03 -0.02 -0.02 -0.04 2.63 2.52 2f2oA1 MET 124 HG3 -0.01 -0.02 0.07 -0.04 2.56 2.55 2f2oA1 MET 124 HE3 -0.03 -0.00 -0.05 -0.04 2.10 1.98 2f2oA1 ILE 125 H -0.00 0.41 -0.41 -0.55 8.25 7.70 2f2oA1 ILE 125 HA 0.01 -0.02 0.13 -0.75 4.18 3.55 2f2oA1 ILE 125 HB 0.00 0.20 0.14 -0.04 1.89 2.19 2f2oA1 ILE 125 HG12 -0.00 0.21 -0.04 -0.04 1.49 1.61 2f2oA1 ILE 125 HG13 0.00 -0.10 -0.10 -0.04 1.21 0.97 2f2oA1 ILE 125 HG23 0.02 0.01 -0.37 -0.04 0.93 0.54 2f2oA1 ILE 125 HD13 -0.00 -0.02 -0.21 -0.04 0.88 0.61 2f2oA1 ARG 126 H 0.00 0.52 -0.08 -0.55 8.46 8.36 2f2oA1 ARG 126 HA 0.01 -0.07 0.18 -0.75 4.34 3.70 2f2oA1 ARG 126 HB2 0.00 0.04 0.15 -0.04 1.90 2.06 2f2oA1 ARG 126 HB3 0.00 0.08 0.12 -0.04 1.80 1.96 2f2oA1 ARG 126 HG2 0.00 0.02 -0.03 -0.04 1.67 1.62 2f2oA1 ARG 126 HG3 0.00 -0.05 0.03 -0.04 1.67 1.62 2f2oA1 ARG 126 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2f2oA1 ARG 126 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 2f2oA1 GLU 127 H -0.00 0.49 -0.29 -0.55 8.60 8.25 2f2oA1 GLU 127 HA -0.00 0.00 0.41 -0.75 4.29 3.95 2f2oA1 GLU 127 HB2 -0.01 0.16 0.10 -0.04 2.09 2.30 2f2oA1 GLU 127 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 2f2oA1 GLU 127 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.27 2f2oA1 GLU 127 HG3 -0.00 0.07 0.05 -0.04 2.34 2.42 2f2oA1 ALA 128 H 0.01 0.54 -0.24 -0.55 8.40 8.16 2f2oA1 ALA 128 HA 0.00 0.12 0.63 -0.75 4.34 4.33 2f2oA1 ALA 128 HB3 0.02 0.00 0.04 -0.04 1.41 1.42 2f2oA1 ASP 129 H 0.02 0.47 -0.23 -0.55 8.40 8.11 2f2oA1 ASP 129 HA 0.05 -0.03 0.29 -0.75 4.63 4.18 2f2oA1 ASP 129 HB2 0.03 0.11 -0.15 -0.04 2.71 2.66 2f2oA1 ASP 129 HB3 0.02 0.16 0.13 -0.04 2.70 2.96 2f2oA1 ILE 130 H 0.03 0.38 0.30 -0.55 8.25 8.41 2f2oA1 ILE 130 HA 0.01 0.13 0.20 -0.75 4.18 3.77 2f2oA1 ILE 130 HB 0.02 -0.11 0.13 -0.04 1.89 1.89 2f2oA1 ILE 130 HG12 0.01 0.13 0.14 -0.04 1.49 1.74 2f2oA1 ILE 130 HG13 0.00 -0.02 0.03 -0.04 1.21 1.18 2f2oA1 ILE 130 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 2f2oA1 ILE 130 HD13 0.00 0.00 -0.09 -0.04 0.88 0.76 2f2oA1 ASP 131 H 0.04 -0.02 -0.15 -0.55 8.40 7.72 2f2oA1 ASP 131 HA 0.02 0.22 0.38 -0.75 4.63 4.49 2f2oA1 ASP 131 HB2 0.03 0.06 0.11 -0.04 2.71 2.87 2f2oA1 ASP 131 HB3 0.04 0.01 0.03 -0.04 2.70 2.73 2f2oA1 GLY 132 H 0.02 0.20 -0.30 -0.55 8.43 7.81 2f2oA1 GLY 132 HA2 0.01 0.09 0.30 -0.51 4.01 3.90 2f2oA1 GLY 132 HA3 0.01 0.18 0.35 -0.51 4.01 4.04 2f2oA1 ASP 133 H 0.02 0.00 -0.20 -0.55 8.40 7.68 2f2oA1 ASP 133 HA -0.01 0.30 0.54 -0.75 4.63 4.71 2f2oA1 ASP 133 HB2 -0.05 0.04 0.09 -0.04 2.71 2.74 2f2oA1 ASP 133 HB3 -0.00 0.06 -0.08 -0.04 2.70 2.64 2f2oA1 GLY 134 H 0.01 0.07 -0.36 -0.55 8.43 7.60 2f2oA1 GLY 134 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 2f2oA1 GLY 134 HA3 -0.01 0.11 0.30 -0.51 4.01 3.90 2f2oA1 GLN 135 H 0.03 0.08 -0.28 -0.55 8.47 7.75 2f2oA1 GLN 135 HA 0.04 0.13 0.13 -0.75 4.36 3.91 2f2oA1 GLN 135 HB2 0.06 0.10 0.03 -0.04 2.15 2.30 2f2oA1 GLN 135 HB3 0.00 0.12 -0.06 -0.04 2.02 2.04 2f2oA1 GLN 135 HG2 -0.05 -0.00 -0.27 -0.04 2.40 2.04 2f2oA1 GLN 135 HG3 0.13 -0.05 -0.33 -0.04 2.39 2.11 2f2oA1 GLN 135 HE21 -0.34 0.01 -0.11 -0.04 6.97 6.49 2f2oA1 GLN 135 HE22 -0.52 0.00 -0.13 -0.04 7.69 6.99 2f2oA1 VAL 136 H 0.10 0.79 0.20 -0.55 8.24 8.77 2f2oA1 VAL 136 HA 0.14 0.11 1.00 -0.75 4.13 4.64 2f2oA1 VAL 136 HB 0.09 -0.04 0.14 -0.04 2.12 2.28 2f2oA1 VAL 136 HG13 0.24 0.06 -0.19 -0.04 0.97 1.04 2f2oA1 VAL 136 HG23 0.06 0.02 -0.17 -0.04 0.95 0.82 2f2oA1 ASN 137 H 0.19 0.09 0.11 -0.55 8.53 8.37 2f2oA1 ASN 137 HA 0.19 0.34 0.78 -0.75 4.76 5.32 2f2oA1 ASN 137 HB2 -0.10 0.06 0.22 -0.04 2.88 3.02 2f2oA1 ASN 137 HB3 0.19 0.05 0.07 -0.04 2.79 3.07 2f2oA1 ASN 137 HD21 0.07 0.02 0.02 -0.04 7.03 7.10 2f2oA1 ASN 137 HD22 0.11 0.10 0.03 -0.04 7.74 7.95 2f2oA1 TYR 138 H -0.10 0.25 0.17 -0.55 8.29 8.06 2f2oA1 TYR 138 HA -0.72 0.13 0.36 -0.75 4.56 3.58 2f2oA1 TYR 138 HB2 -0.82 0.09 0.13 -0.04 3.06 2.42 2f2oA1 TYR 138 HB3 -0.31 -0.07 0.19 -0.04 2.98 2.75 2f2oA1 TYR 138 HD2 -0.58 -0.02 -0.03 -0.04 7.15 6.48 2f2oA1 TYR 138 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.70 2f2oA1 GLU 139 H -0.04 0.13 0.02 -0.55 8.60 8.16 2f2oA1 GLU 139 HA -0.21 0.11 0.39 -0.75 4.29 3.82 2f2oA1 GLU 139 HB2 -0.01 -0.09 0.06 -0.04 2.09 2.01 2f2oA1 GLU 139 HB3 -0.04 0.08 0.03 -0.04 1.99 2.03 2f2oA1 GLU 139 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 2f2oA1 GLU 139 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 2f2oA1 GLU 140 H 0.02 0.01 -0.40 -0.55 8.60 7.69 2f2oA1 GLU 140 HA 0.00 0.09 0.41 -0.75 4.29 4.04 2f2oA1 GLU 140 HB2 0.11 -0.04 0.12 -0.04 2.09 2.24 2f2oA1 GLU 140 HB3 0.08 0.19 0.09 -0.04 1.99 2.31 2f2oA1 GLU 140 HG2 0.04 0.08 0.20 -0.04 2.34 2.61 2f2oA1 GLU 140 HG3 0.04 -0.06 0.05 -0.04 2.34 2.32 2f2oA1 PHE 141 H 0.18 0.45 -0.18 -0.55 8.34 8.24 2f2oA1 PHE 141 HA 0.03 0.03 0.49 -0.75 4.62 4.41 2f2oA1 PHE 141 HB2 0.33 0.03 0.03 -0.04 3.15 3.50 2f2oA1 PHE 141 HB3 0.10 0.07 0.14 -0.04 3.06 3.33 2f2oA1 PHE 141 HD2 0.13 -0.02 -0.10 -0.04 7.28 7.26 2f2oA1 PHE 141 HE2 0.02 0.08 -0.05 -0.04 7.38 7.39 2f2oA1 PHE 141 HZ 0.37 0.01 -0.16 -0.04 7.32 7.51 2f2oA1 VAL 142 H -0.18 0.61 -0.02 -0.55 8.24 8.11 2f2oA1 VAL 142 HA -0.15 0.01 0.31 -0.75 4.13 3.54 2f2oA1 VAL 142 HB -0.29 0.11 0.11 -0.04 2.12 2.02 2f2oA1 VAL 142 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.70 2f2oA1 VAL 142 HG23 -0.80 -0.00 -0.05 -0.04 0.95 0.06 2f2oA1 GLN 143 H -0.08 0.13 -0.75 -0.55 8.47 7.22 2f2oA1 GLN 143 HA -0.07 0.01 0.08 -0.75 4.36 3.62 2f2oA1 GLN 143 HB2 -0.07 0.16 0.08 -0.04 2.15 2.28 2f2oA1 GLN 143 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 2f2oA1 GLN 143 HG2 -0.04 -0.02 -0.03 -0.04 2.40 2.26 2f2oA1 GLN 143 HG3 -0.03 -0.07 -0.03 -0.04 2.39 2.21 2f2oA1 GLN 143 HE21 -0.03 0.00 -0.03 -0.04 6.97 6.87 2f2oA1 GLN 143 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.56 2f2oA1 MET 144 H -0.06 0.64 0.08 -0.55 8.47 8.58 2f2oA1 MET 144 HA -0.07 -0.03 0.63 -0.75 4.52 4.29 2f2oA1 MET 144 HB2 -0.06 0.00 0.22 -0.04 2.15 2.27 2f2oA1 MET 144 HB3 -0.20 0.15 0.26 -0.04 2.03 2.20 2f2oA1 MET 144 HG2 -0.11 -0.05 -0.10 -0.04 2.63 2.32 2f2oA1 MET 144 HG3 -0.07 -0.03 0.02 -0.04 2.56 2.44 2f2oA1 MET 144 HE3 -0.03 -0.01 -0.04 -0.04 2.10 1.98 2f2oA1 MET 145 H -0.28 0.57 -0.14 -0.55 8.47 8.08 2f2oA1 MET 145 HA -0.14 -0.09 0.34 -0.75 4.52 3.87 2f2oA1 MET 145 HB2 -0.16 0.09 0.20 -0.04 2.15 2.24 2f2oA1 MET 145 HB3 -0.14 -0.08 0.09 -0.04 2.03 1.86 2f2oA1 MET 145 HG2 -0.64 0.26 0.05 -0.04 2.63 2.25 2f2oA1 MET 145 HG3 -0.38 -0.08 -0.02 -0.04 2.56 2.03 2f2oA1 MET 145 HE3 -0.21 -0.02 -0.05 -0.04 2.10 1.78 2f2oA1 THR 146 H -0.07 0.17 0.29 -0.55 8.28 8.13 2f2oA1 THR 146 HA -0.05 0.06 0.94 -0.75 4.39 4.59 2f2oA1 THR 146 HB -0.05 0.18 -0.05 -0.04 4.32 4.35 2f2oA1 THR 146 HG23 -0.03 -0.05 -0.19 -0.04 1.22 0.90 2f2oA1 ALA 147 H -0.04 0.30 0.13 -0.55 8.40 8.25 2f2oA1 ALA 147 HA -0.02 0.12 0.11 -0.75 4.34 3.79 2f2oA1 ALA 147 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2f2oA1 ILE 161 HA 0.01 0.09 0.24 -0.75 4.18 3.76 2f2oA1 ILE 161 HB 0.00 -0.19 0.24 -0.04 1.89 1.90 2f2oA1 ILE 161 HG12 0.01 -0.08 0.07 -0.04 1.49 1.45 2f2oA1 ILE 161 HG13 0.01 0.06 0.05 -0.04 1.21 1.28 2f2oA1 ILE 161 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.83 2f2oA1 ILE 161 HD13 0.01 0.03 0.04 -0.04 0.88 0.93 2f2oA1 ARG 162 H -0.01 0.19 0.29 -0.55 8.46 8.38 2f2oA1 ARG 162 HA -0.03 0.12 0.50 -0.75 4.34 4.18 2f2oA1 ARG 162 HB2 -0.02 -0.00 -0.35 -0.04 1.90 1.49 2f2oA1 ARG 162 HB3 -0.02 0.02 -0.29 -0.04 1.80 1.47 2f2oA1 ARG 162 HG2 -0.07 0.01 -0.10 -0.04 1.67 1.48 2f2oA1 ARG 162 HG3 -0.08 0.01 -0.10 -0.04 1.67 1.45 2f2oA1 ARG 162 HD2 -0.07 0.16 -0.08 -0.04 3.22 3.19 2f2oA1 ARG 162 HD3 -0.04 -0.04 -0.07 -0.04 3.22 3.03 2f2oA1 ASN 163 H 0.01 0.11 -0.40 -0.55 8.53 7.70 2f2oA1 ASN 163 HA 0.01 0.10 0.18 -0.75 4.76 4.30 2f2oA1 ASN 163 HB2 0.01 0.01 0.09 -0.04 2.88 2.96 2f2oA1 ASN 163 HB3 0.02 0.06 -0.03 -0.04 2.79 2.80 2f2oA1 ASN 163 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 2f2oA1 ASN 163 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 2f2oA1 LYS 164 H 0.03 0.19 -0.10 -0.55 8.42 7.99 2f2oA1 LYS 164 HA 0.05 0.05 0.54 -0.75 4.32 4.20 2f2oA1 LYS 164 HB2 0.04 0.13 0.14 -0.04 1.87 2.14 2f2oA1 LYS 164 HB3 0.08 0.11 -0.00 -0.04 1.79 1.94 2f2oA1 LYS 164 HG2 0.06 0.08 -0.01 -0.04 1.46 1.54 2f2oA1 LYS 164 HG3 0.05 -0.06 0.02 -0.04 1.46 1.43 2f2oA1 LYS 164 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 2f2oA1 LYS 164 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 2f2oA1 LYS 164 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 2f2oA1 LYS 164 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 2f2oA1 ILE 165 H 0.08 0.28 -0.42 -0.55 8.25 7.64 2f2oA1 ILE 165 HA 0.23 0.05 0.42 -0.75 4.18 4.13 2f2oA1 ILE 165 HB 0.06 0.14 0.13 -0.04 1.89 2.18 2f2oA1 ILE 165 HG12 0.46 -0.01 -0.02 -0.04 1.49 1.88 2f2oA1 ILE 165 HG13 0.16 0.10 0.03 -0.04 1.21 1.45 2f2oA1 ILE 165 HG23 0.35 -0.01 -0.07 -0.04 0.93 1.16 2f2oA1 ILE 165 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2f2oA1 ARG 166 H 0.05 0.47 -0.14 -0.55 8.46 8.29 2f2oA1 ARG 166 HA 0.07 0.02 0.31 -0.75 4.34 3.99 2f2oA1 ARG 166 HB2 0.02 0.19 0.14 -0.04 1.90 2.21 2f2oA1 ARG 166 HB3 0.03 0.08 0.08 -0.04 1.80 1.95 2f2oA1 ARG 166 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 2f2oA1 ARG 166 HG3 0.03 -0.04 0.00 -0.04 1.67 1.62 2f2oA1 ARG 166 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 2f2oA1 ARG 166 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2f2oA1 ALA 167 H 0.05 0.39 -0.28 -0.55 8.40 8.01 2f2oA1 ALA 167 HA 0.05 -0.01 0.47 -0.75 4.34 4.10 2f2oA1 ALA 167 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2f2oA1 ILE 168 H 0.06 0.61 -0.04 -0.55 8.25 8.33 2f2oA1 ILE 168 HA 0.02 0.01 0.58 -0.75 4.18 4.04 2f2oA1 ILE 168 HB 0.08 0.15 0.19 -0.04 1.89 2.28 2f2oA1 ILE 168 HG12 -0.06 -0.02 -0.00 -0.04 1.49 1.37 2f2oA1 ILE 168 HG13 0.02 -0.01 0.06 -0.04 1.21 1.24 2f2oA1 ILE 168 HG23 -0.09 -0.01 -0.22 -0.04 0.93 0.57 2f2oA1 ILE 168 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.71 2f2oA1 GLY 169 H 0.11 0.69 -0.04 -0.55 8.43 8.64 2f2oA1 GLY 169 HA2 0.10 -0.03 0.42 -0.51 4.01 3.99 2f2oA1 GLY 169 HA3 0.12 0.15 0.33 -0.51 4.01 4.11 2f2oA1 LYS 170 H 0.07 0.53 -0.03 -0.55 8.42 8.43 2f2oA1 LYS 170 HA 0.05 0.01 0.44 -0.75 4.32 4.07 2f2oA1 LYS 170 HB2 0.05 0.11 0.15 -0.04 1.87 2.13 2f2oA1 LYS 170 HB3 0.06 0.07 0.07 -0.04 1.79 1.94 2f2oA1 LYS 170 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.38 2f2oA1 LYS 170 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 2f2oA1 LYS 170 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.62 2f2oA1 LYS 170 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.62 2f2oA1 LYS 170 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.89 2f2oA1 LYS 170 HE3 0.04 0.12 -0.04 -0.04 2.99 3.07 2f2oA1 MET 171 H 0.08 0.64 -0.11 -0.55 8.47 8.54 2f2oA1 MET 171 HA 0.18 -0.02 0.47 -0.75 4.52 4.40 2f2oA1 MET 171 HB2 0.09 0.12 0.21 -0.04 2.15 2.53 2f2oA1 MET 171 HB3 0.21 -0.07 0.03 -0.04 2.03 2.16 2f2oA1 MET 171 HG2 0.09 0.28 0.15 -0.04 2.63 3.10 2f2oA1 MET 171 HG3 0.08 -0.07 0.01 -0.04 2.56 2.55 2f2oA1 MET 171 HE3 0.06 -0.03 -0.15 -0.04 2.10 1.95 2f2oA1 ALA 172 H 0.09 0.63 -0.23 -0.55 8.40 8.35 2f2oA1 ALA 172 HA 0.14 0.00 0.17 -0.75 4.34 3.90 2f2oA1 ALA 172 HB3 0.04 0.00 -0.02 -0.04 1.41 1.39 2f2oA1 ARG 173 H 0.07 0.28 -0.46 -0.55 8.46 7.80 2f2oA1 ARG 173 HA 0.03 0.03 0.59 -0.75 4.34 4.24 2f2oA1 ARG 173 HB2 0.05 0.15 0.17 -0.04 1.90 2.22 2f2oA1 ARG 173 HB3 0.03 0.27 0.22 -0.04 1.80 2.28 2f2oA1 ARG 173 HG2 0.03 -0.03 -0.03 -0.04 1.67 1.59 2f2oA1 ARG 173 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.57 2f2oA1 ARG 173 HD2 -0.01 0.04 -0.42 -0.04 3.22 2.80 2f2oA1 ARG 173 HD3 0.01 0.00 -0.01 -0.04 3.22 3.19 2f2oA1 VAL 174 H 0.01 0.49 -0.05 -0.55 8.24 8.14 2f2oA1 VAL 174 HA -0.11 -0.02 0.21 -0.75 4.13 3.44 2f2oA1 VAL 174 HB -0.12 0.10 0.16 -0.04 2.12 2.22 2f2oA1 VAL 174 HG13 -0.50 -0.03 -0.07 -0.04 0.97 0.33 2f2oA1 VAL 174 HG23 -0.06 -0.02 0.04 -0.04 0.95 0.87 2f2oA1 PHE 175 H 0.13 0.47 -0.42 -0.55 8.34 7.96 2f2oA1 PHE 175 HA 0.00 0.11 0.68 -0.75 4.62 4.66 2f2oA1 PHE 175 HB2 -0.00 0.06 0.03 -0.04 3.15 3.20 2f2oA1 PHE 175 HB3 -0.00 -0.06 0.04 -0.04 3.06 3.00 2f2oA1 PHE 175 HD2 0.00 0.16 0.01 -0.04 7.28 7.41 2f2oA1 PHE 175 HE2 0.00 -0.05 -0.02 -0.04 7.38 7.27 2f2oA1 PHE 175 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.20