============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 15 0.840 -24.250 10.040 -11.437 -99.200 -91.000 PHE 16 1.000 -29.877 4.982 -11.786 -99.200 -91.000 PHE 25 1.000 -32.583 1.487 -13.843 -99.200 -91.000 TYR 30 0.840 -39.771 -3.030 -21.032 -99.200 -91.000 HIS 46 0.900 -27.414 -9.099 -6.722 -99.200 -91.000 TRP 53 1.040 -19.761 -5.443 -4.678 -99.200 -91.000 TRP6 53 1.020 -17.869 -6.854 -4.853 -99.200 -91.000 TRP 61 1.040 -20.108 1.040 -6.219 -99.200 -91.000 TRP6 61 1.020 -18.381 -0.421 -5.521 -99.200 -91.000 PHE 80 1.000 -13.974 -17.124 -18.395 -99.200 -91.000 PHE 93 1.000 -6.198 4.092 -13.999 -99.200 -91.000 TRP 101 1.040 -12.625 -20.619 -13.888 -99.200 -91.000 TRP6 101 1.020 -14.188 -22.000 -12.693 -99.200 -91.000 TYR 109 0.840 -2.875 -15.669 -4.236 -99.200 -91.000 PHE 157 1.000 -18.210 5.135 -17.120 -99.200 -91.000 TYR 168 0.840 -20.839 -7.372 -26.694 -99.200 -91.000 PHE 171 1.000 -18.303 -13.495 -26.402 -99.200 -91.000 PHE 200 1.000 -12.967 -30.909 -7.220 -99.200 -91.000 PHE 210 1.000 -17.131 -26.644 -24.592 -99.200 -91.000 TYR 227 0.840 -17.556 -19.500 -9.642 -99.200 -91.000 PHE 234 1.000 -6.672 -18.811 -5.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dxtA1 MET 1 HA -0.01 0.00 0.16 -0.75 4.52 3.92 2dxtA1 MET 1 HB2 -0.02 0.01 0.06 -0.04 2.15 2.16 2dxtA1 MET 1 HB3 -0.02 -0.00 0.05 -0.04 2.03 2.02 2dxtA1 MET 1 HG2 -0.03 0.03 -0.44 -0.04 2.63 2.14 2dxtA1 MET 1 HG3 -0.04 -0.01 -0.06 -0.04 2.56 2.41 2dxtA1 MET 1 HE3 -0.10 -0.00 -0.03 -0.04 2.10 1.93 2dxtA1 LEU 2 H 0.00 0.22 0.11 -0.55 8.37 8.15 2dxtA1 LEU 2 HA 0.00 0.11 0.52 -0.75 4.35 4.23 2dxtA1 LEU 2 HB2 0.04 -0.00 0.09 -0.04 1.64 1.72 2dxtA1 LEU 2 HB3 0.06 -0.02 0.00 -0.04 1.64 1.65 2dxtA1 LEU 2 HG -0.03 0.03 0.02 -0.04 1.64 1.61 2dxtA1 LEU 2 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2dxtA1 LEU 2 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.75 2dxtA1 GLY 3 H 0.02 0.10 -0.09 -0.55 8.43 7.91 2dxtA1 GLY 3 HA2 0.02 0.04 0.23 -0.51 4.01 3.79 2dxtA1 GLY 3 HA3 0.02 0.07 0.27 -0.51 4.01 3.85 2dxtA1 LEU 4 H 0.04 -0.01 -0.19 -0.55 8.37 7.67 2dxtA1 LEU 4 HA 0.04 0.05 0.41 -0.75 4.35 4.09 2dxtA1 LEU 4 HB2 0.05 0.12 0.01 -0.04 1.64 1.77 2dxtA1 LEU 4 HB3 0.04 -0.07 -0.00 -0.04 1.64 1.57 2dxtA1 LEU 4 HG 0.09 -0.09 -0.06 -0.04 1.64 1.54 2dxtA1 LEU 4 HD13 0.16 0.05 -0.02 -0.04 0.93 1.08 2dxtA1 LEU 4 HD23 0.12 0.02 -0.10 -0.04 0.89 0.89 2dxtA1 LYS 5 H 0.02 0.09 0.11 -0.55 8.42 8.08 2dxtA1 LYS 5 HA 0.02 0.26 0.81 -0.75 4.32 4.65 2dxtA1 LYS 5 HB2 0.01 -0.04 0.08 -0.04 1.87 1.87 2dxtA1 LYS 5 HB3 0.01 -0.02 0.15 -0.04 1.79 1.89 2dxtA1 LYS 5 HG2 0.01 0.20 -0.16 -0.04 1.46 1.47 2dxtA1 LYS 5 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 2dxtA1 LYS 5 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.56 2dxtA1 LYS 5 HD3 0.01 0.15 -0.16 -0.04 1.68 1.64 2dxtA1 LYS 5 HE2 0.01 0.12 -0.08 -0.04 2.99 3.00 2dxtA1 LYS 5 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 2dxtA1 THR 6 H 0.02 0.06 -0.26 -0.55 8.28 7.55 2dxtA1 THR 6 HA 0.02 0.08 0.48 -0.75 4.39 4.20 2dxtA1 THR 6 HB 0.02 -0.18 -0.03 -0.04 4.32 4.09 2dxtA1 THR 6 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.11 2dxtA1 SER 7 H 0.03 0.03 0.10 -0.55 8.46 8.07 2dxtA1 SER 7 HA 0.03 0.22 0.57 -0.75 4.49 4.55 2dxtA1 SER 7 HB2 0.05 -0.10 0.12 -0.04 3.95 3.98 2dxtA1 SER 7 HB3 0.04 0.03 -0.03 -0.04 3.93 3.93 2dxtA1 ILE 8 H 0.07 -0.07 0.02 -0.55 8.25 7.72 2dxtA1 ILE 8 HA 0.06 0.32 0.96 -0.75 4.18 4.77 2dxtA1 ILE 8 HB 0.19 -0.09 0.11 -0.04 1.89 2.05 2dxtA1 ILE 8 HG12 0.09 0.11 -0.09 -0.04 1.49 1.55 2dxtA1 ILE 8 HG13 0.09 -0.08 -0.35 -0.04 1.21 0.83 2dxtA1 ILE 8 HG23 0.13 0.01 -0.23 -0.04 0.93 0.80 2dxtA1 ILE 8 HD13 0.15 0.00 -0.06 -0.04 0.88 0.93 2dxtA1 ILE 9 H 0.06 0.03 0.12 -0.55 8.25 7.91 2dxtA1 ILE 9 HA -0.01 0.14 0.64 -0.75 4.18 4.18 2dxtA1 ILE 9 HB -0.01 -0.04 0.15 -0.04 1.89 1.94 2dxtA1 ILE 9 HG12 -0.15 0.05 -0.03 -0.04 1.49 1.32 2dxtA1 ILE 9 HG13 -0.02 -0.09 0.04 -0.04 1.21 1.10 2dxtA1 ILE 9 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.70 2dxtA1 ILE 9 HD13 -0.16 0.02 -0.21 -0.04 0.88 0.49 2dxtA1 GLY 10 H 0.02 0.77 0.43 -0.55 8.43 9.11 2dxtA1 GLY 10 HA2 0.07 0.01 0.28 -0.51 4.01 3.86 2dxtA1 GLY 10 HA3 0.03 0.11 0.74 -0.51 4.01 4.38 2dxtA1 ARG 11 H 0.04 0.41 -0.01 -0.55 8.46 8.34 2dxtA1 ARG 11 HA 0.04 0.08 0.27 -0.75 4.34 3.98 2dxtA1 ARG 11 HB2 0.04 -0.01 0.06 -0.04 1.90 1.95 2dxtA1 ARG 11 HB3 0.04 -0.06 -0.05 -0.04 1.80 1.68 2dxtA1 ARG 11 HG2 0.04 0.03 -0.09 -0.04 1.67 1.60 2dxtA1 ARG 11 HG3 0.04 0.13 -0.04 -0.04 1.67 1.76 2dxtA1 ARG 11 HD2 0.04 0.07 0.09 -0.04 3.22 3.38 2dxtA1 ARG 11 HD3 0.04 0.03 0.08 -0.04 3.22 3.34 2dxtA1 ARG 12 H 0.06 0.18 -0.19 -0.55 8.46 7.95 2dxtA1 ARG 12 HA 0.05 0.19 0.66 -0.75 4.34 4.48 2dxtA1 ARG 12 HB2 0.06 -0.09 -0.04 -0.04 1.90 1.80 2dxtA1 ARG 12 HB3 0.06 0.01 -0.01 -0.04 1.80 1.81 2dxtA1 ARG 12 HG2 0.04 0.12 -0.05 -0.04 1.67 1.75 2dxtA1 ARG 12 HG3 0.04 -0.03 -0.41 -0.04 1.67 1.24 2dxtA1 ARG 12 HD2 0.05 -0.07 -0.06 -0.04 3.22 3.10 2dxtA1 ARG 12 HD3 0.05 0.00 -0.03 -0.04 3.22 3.20 2dxtA1 VAL 13 H 0.06 0.28 0.13 -0.55 8.24 8.16 2dxtA1 VAL 13 HA 0.12 0.21 1.01 -0.75 4.13 4.72 2dxtA1 VAL 13 HB 0.07 -0.02 0.07 -0.04 2.12 2.20 2dxtA1 VAL 13 HG13 0.08 -0.02 -0.21 -0.04 0.97 0.78 2dxtA1 VAL 13 HG23 0.22 0.01 -0.19 -0.04 0.95 0.94 2dxtA1 ILE 14 H 0.12 0.82 0.35 -0.55 8.25 8.99 2dxtA1 ILE 14 HA -0.02 0.16 1.01 -0.75 4.18 4.58 2dxtA1 ILE 14 HB 0.16 -0.05 0.18 -0.04 1.89 2.14 2dxtA1 ILE 14 HG12 0.04 0.06 -0.08 -0.04 1.49 1.46 2dxtA1 ILE 14 HG13 0.10 -0.06 -0.23 -0.04 1.21 0.99 2dxtA1 ILE 14 HG23 -0.34 0.00 -0.09 -0.04 0.93 0.46 2dxtA1 ILE 14 HD13 0.23 0.00 -0.08 -0.04 0.88 0.99 2dxtA1 TYR 15 H 0.01 0.20 0.15 -0.55 8.29 8.10 2dxtA1 TYR 15 HA 0.04 0.35 0.99 -0.75 4.56 5.19 2dxtA1 TYR 15 HB2 -0.11 -0.00 -0.02 -0.04 3.06 2.88 2dxtA1 TYR 15 HB3 -0.11 0.00 0.09 -0.04 2.98 2.93 2dxtA1 TYR 15 HD2 -0.09 0.00 -0.12 -0.04 7.15 6.91 2dxtA1 TYR 15 HE2 -0.04 -0.02 -0.09 -0.04 6.85 6.66 2dxtA1 PHE 16 H -0.25 0.57 0.42 -0.55 8.34 8.52 2dxtA1 PHE 16 HA -0.49 0.20 1.01 -0.75 4.62 4.58 2dxtA1 PHE 16 HB2 -0.26 -0.07 -0.08 -0.04 3.15 2.69 2dxtA1 PHE 16 HB3 -0.25 0.10 -0.08 -0.04 3.06 2.79 2dxtA1 PHE 16 HD2 -0.24 0.14 -0.09 -0.04 7.28 7.05 2dxtA1 PHE 16 HE2 -0.41 0.02 -0.08 -0.04 7.38 6.86 2dxtA1 PHE 16 HZ -1.81 0.02 -0.09 -0.04 7.32 5.40 2dxtA1 GLN 17 H -0.24 0.21 0.18 -0.55 8.47 8.07 2dxtA1 GLN 17 HA -0.10 0.06 0.63 -0.75 4.36 4.19 2dxtA1 GLN 17 HB2 -0.03 -0.00 0.18 -0.04 2.15 2.25 2dxtA1 GLN 17 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 2dxtA1 GLN 17 HG2 0.15 0.01 0.07 -0.04 2.40 2.58 2dxtA1 GLN 17 HG3 0.04 0.01 0.07 -0.04 2.39 2.46 2dxtA1 GLN 17 HE21 0.04 0.02 0.02 -0.04 6.97 7.01 2dxtA1 GLN 17 HE22 0.09 0.01 0.02 -0.04 7.69 7.77 2dxtA1 GLU 18 H -0.00 0.17 0.03 -0.55 8.60 8.25 2dxtA1 GLU 18 HA -0.00 0.27 0.59 -0.75 4.29 4.38 2dxtA1 GLU 18 HB2 0.01 0.08 -0.17 -0.04 2.09 1.96 2dxtA1 GLU 18 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.87 2dxtA1 GLU 18 HG2 -0.02 -0.03 -0.24 -0.04 2.34 2.01 2dxtA1 GLU 18 HG3 -0.01 0.06 -0.06 -0.04 2.34 2.28 2dxtA1 ILE 19 H -0.07 0.57 0.28 -0.55 8.25 8.47 2dxtA1 ILE 19 HA -0.15 0.16 0.65 -0.75 4.18 4.08 2dxtA1 ILE 19 HB -0.59 0.07 -0.36 -0.04 1.89 0.97 2dxtA1 ILE 19 HG12 -0.30 -0.26 -0.08 -0.04 1.49 0.80 2dxtA1 ILE 19 HG13 -0.58 0.10 0.05 -0.04 1.21 0.74 2dxtA1 ILE 19 HG23 -0.21 0.01 -0.42 -0.04 0.93 0.28 2dxtA1 ILE 19 HD13 -1.36 0.01 -0.20 -0.04 0.88 -0.71 2dxtA1 THR 20 H -0.10 0.20 0.09 -0.55 8.28 7.91 2dxtA1 THR 20 HA -0.05 0.04 0.59 -0.75 4.39 4.22 2dxtA1 THR 20 HB -0.01 0.10 -0.00 -0.04 4.32 4.36 2dxtA1 THR 20 HG23 -0.01 0.03 0.01 -0.04 1.22 1.20 2dxtA1 SER 21 H -0.08 0.19 -0.03 -0.55 8.46 8.00 2dxtA1 SER 21 HA -0.09 0.13 0.43 -0.75 4.49 4.20 2dxtA1 SER 21 HB2 -0.01 0.44 -0.21 -0.04 3.95 4.13 2dxtA1 SER 21 HB3 0.02 -0.02 -0.08 -0.04 3.93 3.82 2dxtA1 THR 22 H -0.08 0.27 -0.03 -0.55 8.28 7.89 2dxtA1 THR 22 HA -0.11 0.09 0.32 -0.75 4.39 3.93 2dxtA1 THR 22 HB -0.00 0.09 -0.08 -0.04 4.32 4.29 2dxtA1 THR 22 HG23 -0.04 0.05 -0.22 -0.04 1.22 0.97 2dxtA1 ASN 23 H -0.10 0.09 -0.22 -0.55 8.53 7.76 2dxtA1 ASN 23 HA -0.03 0.12 0.33 -0.75 4.76 4.42 2dxtA1 ASN 23 HB2 -0.21 -0.04 0.04 -0.04 2.88 2.64 2dxtA1 ASN 23 HB3 -0.03 0.07 -0.15 -0.04 2.79 2.64 2dxtA1 ASN 23 HD21 -0.09 0.28 -0.03 -0.04 7.03 7.14 2dxtA1 ASN 23 HD22 -0.05 -0.01 -0.11 -0.04 7.74 7.53 2dxtA1 GLU 24 H 0.01 0.03 -0.31 -0.55 8.60 7.79 2dxtA1 GLU 24 HA 0.02 0.11 0.35 -0.75 4.29 4.02 2dxtA1 GLU 24 HB2 0.03 -0.01 0.05 -0.04 2.09 2.13 2dxtA1 GLU 24 HB3 0.02 0.05 -0.04 -0.04 1.99 1.97 2dxtA1 GLU 24 HG2 0.18 -0.06 -0.03 -0.04 2.34 2.38 2dxtA1 GLU 24 HG3 0.07 0.06 -0.04 -0.04 2.34 2.39 2dxtA1 PHE 25 H 0.10 0.45 -0.18 -0.55 8.34 8.16 2dxtA1 PHE 25 HA -0.06 0.04 0.36 -0.75 4.62 4.20 2dxtA1 PHE 25 HB2 -0.19 -0.07 0.06 -0.04 3.15 2.91 2dxtA1 PHE 25 HB3 -0.13 0.06 0.06 -0.04 3.06 3.01 2dxtA1 PHE 25 HD2 -0.00 0.00 -0.18 -0.04 7.28 7.06 2dxtA1 PHE 25 HE2 0.17 0.02 -0.08 -0.04 7.38 7.45 2dxtA1 PHE 25 HZ 0.19 0.02 -0.05 -0.04 7.32 7.44 2dxtA1 ALA 26 H 0.12 0.47 -0.29 -0.55 8.40 8.15 2dxtA1 ALA 26 HA 0.06 0.03 0.32 -0.75 4.34 4.00 2dxtA1 ALA 26 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.38 2dxtA1 LYS 27 H -0.03 0.42 -0.24 -0.55 8.42 8.01 2dxtA1 LYS 27 HA -0.05 0.05 0.40 -0.75 4.32 3.96 2dxtA1 LYS 27 HB2 -0.04 0.02 0.11 -0.04 1.87 1.93 2dxtA1 LYS 27 HB3 -0.05 -0.04 -0.07 -0.04 1.79 1.59 2dxtA1 LYS 27 HG2 -0.03 -0.03 -0.08 -0.04 1.46 1.28 2dxtA1 LYS 27 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 2dxtA1 LYS 27 HD2 0.00 -0.08 -0.10 -0.04 1.69 1.47 2dxtA1 LYS 27 HD3 0.02 -0.04 -0.24 -0.04 1.68 1.38 2dxtA1 LYS 27 HE2 -0.03 0.06 -0.08 -0.04 2.99 2.90 2dxtA1 LYS 27 HE3 -0.02 -0.03 -0.09 -0.04 2.99 2.81 2dxtA1 THR 28 H -0.14 0.38 -0.21 -0.55 8.28 7.75 2dxtA1 THR 28 HA -0.18 0.05 0.49 -0.75 4.39 4.00 2dxtA1 THR 28 HB -0.23 0.01 0.11 -0.04 4.32 4.16 2dxtA1 THR 28 HG23 -0.16 -0.03 -0.11 -0.04 1.22 0.87 2dxtA1 SER 29 H -0.38 0.54 -0.04 -0.55 8.46 8.03 2dxtA1 SER 29 HA -0.37 0.03 0.47 -0.75 4.49 3.87 2dxtA1 SER 29 HB2 -0.43 0.04 -0.07 -0.04 3.95 3.44 2dxtA1 SER 29 HB3 -0.30 -0.05 -0.01 -0.04 3.93 3.53 2dxtA1 TYR 30 H -0.07 0.08 0.11 -0.55 8.29 7.87 2dxtA1 TYR 30 HA -0.03 0.14 0.64 -0.75 4.56 4.55 2dxtA1 TYR 30 HB2 -0.02 -0.05 0.20 -0.04 3.06 3.15 2dxtA1 TYR 30 HB3 -0.01 -0.01 0.03 -0.04 2.98 2.95 2dxtA1 TYR 30 HD2 -0.02 -0.01 0.04 -0.04 7.15 7.12 2dxtA1 TYR 30 HE2 -0.02 -0.02 0.00 -0.04 6.85 6.77 2dxtA1 LEU 31 H 0.07 0.34 0.14 -0.55 8.37 8.38 2dxtA1 LEU 31 HA 0.09 0.10 0.83 -0.75 4.35 4.62 2dxtA1 LEU 31 HB2 0.05 0.07 -0.07 -0.04 1.64 1.64 2dxtA1 LEU 31 HB3 0.08 -0.03 -0.04 -0.04 1.64 1.61 2dxtA1 LEU 31 HG -0.00 -0.05 -0.78 -0.04 1.64 0.77 2dxtA1 LEU 31 HD13 0.12 0.02 -0.15 -0.04 0.93 0.88 2dxtA1 LEU 31 HD23 0.17 0.03 -0.14 -0.04 0.89 0.90 2dxtA1 GLU 32 H 0.06 0.09 0.09 -0.55 8.60 8.31 2dxtA1 GLU 32 HA 0.05 0.11 0.54 -0.75 4.29 4.24 2dxtA1 GLU 32 HB2 0.05 0.02 0.00 -0.04 2.09 2.12 2dxtA1 GLU 32 HB3 0.04 0.02 0.09 -0.04 1.99 2.11 2dxtA1 GLU 32 HG2 0.05 0.00 -0.08 -0.04 2.34 2.27 2dxtA1 GLU 32 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 2dxtA1 GLU 33 H 0.04 0.10 0.12 -0.55 8.60 8.32 2dxtA1 GLU 33 HA 0.02 0.10 0.28 -0.75 4.29 3.94 2dxtA1 GLU 33 HB2 0.05 0.03 0.09 -0.04 2.09 2.22 2dxtA1 GLU 33 HB3 0.06 0.01 0.08 -0.04 1.99 2.10 2dxtA1 GLU 33 HG2 0.06 0.05 -0.16 -0.04 2.34 2.24 2dxtA1 GLU 33 HG3 0.03 -0.11 0.08 -0.04 2.34 2.31 2dxtA1 GLY 34 H -0.02 0.86 0.35 -0.55 8.43 9.07 2dxtA1 GLY 34 HA2 -0.03 -0.10 0.27 -0.51 4.01 3.63 2dxtA1 GLY 34 HA3 0.02 0.31 0.61 -0.51 4.01 4.44 2dxtA1 THR 35 H 0.03 0.45 -0.15 -0.55 8.28 8.06 2dxtA1 THR 35 HA 0.06 0.13 0.59 -0.75 4.39 4.43 2dxtA1 THR 35 HB 0.07 0.04 0.08 -0.04 4.32 4.46 2dxtA1 THR 35 HG23 0.12 -0.03 -0.27 -0.04 1.22 1.00 2dxtA1 VAL 36 H 0.10 0.58 0.44 -0.55 8.24 8.81 2dxtA1 VAL 36 HA 0.07 0.26 1.05 -0.75 4.13 4.76 2dxtA1 VAL 36 HB 0.19 -0.04 0.22 -0.04 2.12 2.45 2dxtA1 VAL 36 HG13 0.22 -0.01 -0.20 -0.04 0.97 0.95 2dxtA1 VAL 36 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 2dxtA1 ILE 37 H 0.10 0.76 0.39 -0.55 8.25 8.95 2dxtA1 ILE 37 HA 0.17 0.22 0.97 -0.75 4.18 4.79 2dxtA1 ILE 37 HB 0.09 -0.10 0.19 -0.04 1.89 2.03 2dxtA1 ILE 37 HG12 0.16 0.05 -0.17 -0.04 1.49 1.49 2dxtA1 ILE 37 HG13 0.31 -0.01 -0.10 -0.04 1.21 1.36 2dxtA1 ILE 37 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.77 2dxtA1 ILE 37 HD13 0.31 0.02 -0.18 -0.04 0.88 0.99 2dxtA1 VAL 38 H 0.18 0.76 0.37 -0.55 8.24 9.00 2dxtA1 VAL 38 HA 0.13 0.30 1.12 -0.75 4.13 4.92 2dxtA1 VAL 38 HB 0.22 -0.02 -0.18 -0.04 2.12 2.10 2dxtA1 VAL 38 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 2dxtA1 VAL 38 HG23 0.08 0.02 -0.07 -0.04 0.95 0.95 2dxtA1 ALA 39 H 0.16 0.56 0.31 -0.55 8.40 8.88 2dxtA1 ALA 39 HA 0.00 0.21 0.98 -0.75 4.34 4.78 2dxtA1 ALA 39 HB3 -0.01 -0.02 -0.19 -0.04 1.41 1.15 2dxtA1 ASP 40 H 0.03 0.51 0.26 -0.55 8.40 8.66 2dxtA1 ASP 40 HA 0.14 0.02 0.52 -0.75 4.63 4.55 2dxtA1 ASP 40 HB2 0.09 0.39 0.34 -0.04 2.71 3.50 2dxtA1 ASP 40 HB3 0.12 -0.11 0.15 -0.04 2.70 2.83 2dxtA1 LYS 41 H 0.13 0.19 -0.07 -0.55 8.42 8.12 2dxtA1 LYS 41 HA 0.29 0.32 0.57 -0.75 4.32 4.75 2dxtA1 LYS 41 HB2 0.04 0.11 0.11 -0.04 1.87 2.10 2dxtA1 LYS 41 HB3 0.14 -0.05 -0.18 -0.04 1.79 1.66 2dxtA1 LYS 41 HG2 0.06 0.14 0.09 -0.04 1.46 1.71 2dxtA1 LYS 41 HG3 0.02 -0.13 -0.13 -0.04 1.46 1.18 2dxtA1 LYS 41 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 2dxtA1 LYS 41 HD3 0.02 0.04 -0.05 -0.04 1.68 1.64 2dxtA1 LYS 41 HE2 0.05 -0.04 0.00 -0.04 2.99 2.97 2dxtA1 LYS 41 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2dxtA1 GLN 42 H -0.21 0.56 0.28 -0.55 8.47 8.56 2dxtA1 GLN 42 HA -0.08 0.26 0.93 -0.75 4.36 4.71 2dxtA1 GLN 42 HB2 -0.27 0.03 0.13 -0.04 2.15 2.00 2dxtA1 GLN 42 HB3 -0.12 0.11 -0.00 -0.04 2.02 1.97 2dxtA1 GLN 42 HG2 -0.07 -0.05 -0.26 -0.04 2.40 1.97 2dxtA1 GLN 42 HG3 -0.15 0.08 -0.22 -0.04 2.39 2.06 2dxtA1 GLN 42 HE21 -0.12 0.01 -0.01 -0.04 6.97 6.80 2dxtA1 GLN 42 HE22 -0.31 0.11 -0.02 -0.04 7.69 7.42 2dxtA1 THR 43 H -0.06 0.49 0.42 -0.55 8.28 8.57 2dxtA1 THR 43 HA -0.06 0.16 0.79 -0.75 4.39 4.53 2dxtA1 THR 43 HB -0.03 0.02 0.09 -0.04 4.32 4.36 2dxtA1 THR 43 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 2dxtA1 MET 44 H -0.05 0.51 0.18 -0.55 8.47 8.56 2dxtA1 MET 44 HA -0.01 0.23 0.80 -0.75 4.52 4.78 2dxtA1 MET 44 HB2 0.00 -0.14 -0.00 -0.04 2.15 1.97 2dxtA1 MET 44 HB3 0.02 0.02 0.10 -0.04 2.03 2.14 2dxtA1 MET 44 HG2 -0.01 0.17 -0.12 -0.04 2.63 2.63 2dxtA1 MET 44 HG3 -0.02 -0.15 -0.38 -0.04 2.56 1.97 2dxtA1 MET 44 HE3 -0.01 0.02 -0.02 -0.04 2.10 2.04 2dxtA1 GLY 45 H -0.07 0.14 -0.13 -0.55 8.43 7.82 2dxtA1 GLY 45 HA2 -0.09 -0.11 0.52 -0.51 4.01 3.82 2dxtA1 GLY 45 HA3 -0.04 0.11 0.33 -0.51 4.01 3.90 2dxtA1 HIS 46 H -0.33 0.10 0.20 -0.55 8.41 7.84 2dxtA1 HIS 46 HA 0.09 0.17 0.73 -0.75 4.63 4.87 2dxtA1 HIS 46 HB2 0.00 0.04 -0.14 -0.04 3.26 3.13 2dxtA1 HIS 46 HB3 -0.00 0.08 -0.35 -0.04 3.20 2.88 2dxtA1 HIS 46 HD2 -0.03 0.12 -0.05 -0.04 6.97 6.96 2dxtA1 HIS 46 HE1 -0.05 -0.02 -0.12 -0.04 7.75 7.51 2dxtA1 GLY 47 H 0.19 0.71 -0.02 -0.55 8.43 8.77 2dxtA1 GLY 47 HA2 -0.06 0.14 0.73 -0.51 4.01 4.30 2dxtA1 GLY 47 HA3 0.10 0.02 0.28 -0.51 4.01 3.90 2dxtA1 ARG 48 H 0.05 0.14 0.10 -0.55 8.46 8.20 2dxtA1 ARG 48 HA 0.03 0.09 0.52 -0.75 4.34 4.23 2dxtA1 ARG 48 HB2 -0.00 0.04 0.04 -0.04 1.90 1.94 2dxtA1 ARG 48 HB3 -0.03 -0.00 0.12 -0.04 1.80 1.84 2dxtA1 ARG 48 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.69 2dxtA1 ARG 48 HG3 0.03 -0.02 0.11 -0.04 1.67 1.75 2dxtA1 ARG 48 HD2 -0.06 0.04 0.09 -0.04 3.22 3.25 2dxtA1 ARG 48 HD3 0.15 0.00 0.09 -0.04 3.22 3.42 2dxtA1 LEU 49 H -0.03 0.15 0.15 -0.55 8.37 8.09 2dxtA1 LEU 49 HA -0.04 0.03 0.32 -0.75 4.35 3.90 2dxtA1 LEU 49 HB2 -0.02 0.11 -0.19 -0.04 1.64 1.50 2dxtA1 LEU 49 HB3 -0.03 0.03 0.18 -0.04 1.64 1.78 2dxtA1 LEU 49 HG -0.05 -0.06 -0.02 -0.04 1.64 1.47 2dxtA1 LEU 49 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.83 2dxtA1 LEU 49 HD23 -0.04 0.00 0.04 -0.04 0.89 0.85 2dxtA1 ASN 50 H -0.08 0.09 -0.32 -0.55 8.53 7.68 2dxtA1 ASN 50 HA -0.15 0.03 0.14 -0.75 4.76 4.03 2dxtA1 ASN 50 HB2 -0.12 -0.08 -0.13 -0.04 2.88 2.51 2dxtA1 ASN 50 HB3 -0.06 0.14 -0.11 -0.04 2.79 2.72 2dxtA1 ASN 50 HD21 -0.05 -0.02 -0.01 -0.04 7.03 6.91 2dxtA1 ASN 50 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 2dxtA1 ARG 51 H 0.04 0.47 -0.66 -0.55 8.46 7.76 2dxtA1 ARG 51 HA 0.03 0.04 0.44 -0.75 4.34 4.10 2dxtA1 ARG 51 HB2 0.08 -0.10 -0.01 -0.04 1.90 1.83 2dxtA1 ARG 51 HB3 0.07 0.02 -0.03 -0.04 1.80 1.82 2dxtA1 ARG 51 HG2 0.02 -0.04 0.01 -0.04 1.67 1.62 2dxtA1 ARG 51 HG3 0.02 0.15 -0.03 -0.04 1.67 1.76 2dxtA1 ARG 51 HD2 0.03 0.03 -0.06 -0.04 3.22 3.18 2dxtA1 ARG 51 HD3 0.05 -0.05 -0.03 -0.04 3.22 3.16 2dxtA1 LYS 52 H 0.03 0.09 0.14 -0.55 8.42 8.13 2dxtA1 LYS 52 HA 0.09 0.24 0.49 -0.75 4.32 4.38 2dxtA1 LYS 52 HB2 0.01 0.04 0.07 -0.04 1.87 1.94 2dxtA1 LYS 52 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.76 2dxtA1 LYS 52 HG2 -0.06 -0.08 -0.64 -0.04 1.46 0.64 2dxtA1 LYS 52 HG3 -0.02 0.10 -0.11 -0.04 1.46 1.39 2dxtA1 LYS 52 HD2 -0.08 -0.04 -0.14 -0.04 1.69 1.40 2dxtA1 LYS 52 HD3 -0.04 0.02 -0.05 -0.04 1.68 1.57 2dxtA1 LYS 52 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2dxtA1 LYS 52 HE3 -0.07 -0.04 -0.12 -0.04 2.99 2.73 2dxtA1 TRP 53 H 0.14 0.66 -0.10 -0.55 7.97 8.13 2dxtA1 TRP 53 HA -0.08 0.15 0.72 -0.75 4.62 4.66 2dxtA1 TRP 53 HB2 -0.08 0.00 -0.44 -0.04 3.23 2.66 2dxtA1 TRP 53 HB3 -0.17 -0.16 -0.37 -0.04 3.23 2.48 2dxtA1 TRP 53 HD1 -0.52 -0.14 -0.35 -0.04 7.22 6.17 2dxtA1 TRP 53 HE1 -0.15 -0.06 -0.12 -0.04 10.20 9.83 2dxtA1 TRP 53 HE3 -0.02 0.01 -0.13 -0.04 7.59 7.41 2dxtA1 TRP 53 HZ2 0.26 0.00 -0.19 -0.04 7.44 7.47 2dxtA1 TRP 53 HZ3 0.03 0.01 -0.09 -0.04 7.13 7.04 2dxtA1 TRP 53 HH2 0.08 -0.03 -0.24 -0.04 7.19 6.96 2dxtA1 GLU 54 H -0.60 0.17 -0.01 -0.55 8.60 7.62 2dxtA1 GLU 54 HA -0.30 0.02 0.39 -0.75 4.29 3.64 2dxtA1 GLU 54 HB2 -0.48 0.02 0.11 -0.04 2.09 1.70 2dxtA1 GLU 54 HB3 -0.27 0.02 -0.02 -0.04 1.99 1.69 2dxtA1 GLU 54 HG2 -0.27 0.01 0.00 -0.04 2.34 2.05 2dxtA1 GLU 54 HG3 -0.20 0.01 -0.01 -0.04 2.34 2.09 2dxtA1 SER 55 H -0.36 0.14 0.14 -0.55 8.46 7.83 2dxtA1 SER 55 HA -1.61 0.23 0.89 -0.75 4.49 3.25 2dxtA1 SER 55 HB2 -0.54 -0.04 0.32 -0.04 3.95 3.65 2dxtA1 SER 55 HB3 -1.83 -0.03 0.12 -0.04 3.93 2.15 2dxtA1 PRO 56 HA 0.06 0.06 0.61 -0.51 4.44 4.66 2dxtA1 PRO 56 HB2 0.08 0.06 0.13 -0.04 2.28 2.51 2dxtA1 PRO 56 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 2dxtA1 PRO 56 HG2 0.21 -0.02 -0.02 -0.04 2.03 2.16 2dxtA1 PRO 56 HG3 0.03 0.15 0.02 -0.04 2.03 2.19 2dxtA1 PRO 56 HD2 -0.04 0.23 -0.17 -0.04 3.68 3.66 2dxtA1 PRO 56 HD3 -0.15 -0.00 -0.16 -0.04 3.65 3.29 2dxtA1 GLU 57 H 0.12 0.05 0.21 -0.55 8.60 8.43 2dxtA1 GLU 57 HA 0.22 0.40 0.64 -0.75 4.29 4.79 2dxtA1 GLU 57 HB2 0.08 -0.04 0.17 -0.04 2.09 2.26 2dxtA1 GLU 57 HB3 0.07 -0.01 0.07 -0.04 1.99 2.08 2dxtA1 GLU 57 HG2 0.10 0.01 0.03 -0.04 2.34 2.44 2dxtA1 GLU 57 HG3 0.11 -0.01 0.02 -0.04 2.34 2.41 2dxtA1 GLY 58 H 0.05 0.25 0.29 -0.55 8.43 8.47 2dxtA1 GLY 58 HA2 -0.02 -0.01 0.39 -0.51 4.01 3.86 2dxtA1 GLY 58 HA3 0.02 0.21 0.78 -0.51 4.01 4.51 2dxtA1 GLY 59 H -0.01 0.45 0.05 -0.55 8.43 8.37 2dxtA1 GLY 59 HA2 -0.45 -0.13 1.03 -0.51 4.01 3.96 2dxtA1 GLY 59 HA3 -1.08 0.14 0.38 -0.51 4.01 2.95 2dxtA1 LEU 60 H -0.91 0.72 0.35 -0.55 8.37 7.98 2dxtA1 LEU 60 HA -0.45 0.14 0.91 -0.75 4.35 4.20 2dxtA1 LEU 60 HB2 -0.23 -0.02 0.03 -0.04 1.64 1.37 2dxtA1 LEU 60 HB3 -0.22 -0.01 0.22 -0.04 1.64 1.58 2dxtA1 LEU 60 HG -0.01 0.01 -0.19 -0.04 1.64 1.40 2dxtA1 LEU 60 HD13 0.10 0.00 -0.03 -0.04 0.93 0.96 2dxtA1 LEU 60 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.68 2dxtA1 TRP 61 H -0.23 0.32 0.14 -0.55 7.97 7.65 2dxtA1 TRP 61 HA 0.03 0.24 1.04 -0.75 4.62 5.18 2dxtA1 TRP 61 HB2 0.02 -0.05 0.13 -0.04 3.23 3.29 2dxtA1 TRP 61 HB3 0.04 -0.06 0.03 -0.04 3.23 3.20 2dxtA1 TRP 61 HD1 0.04 0.07 -0.42 -0.04 7.22 6.86 2dxtA1 TRP 61 HE1 0.04 0.40 -0.17 -0.04 10.20 10.43 2dxtA1 TRP 61 HE3 0.26 0.02 0.02 -0.04 7.59 7.85 2dxtA1 TRP 61 HZ2 0.03 0.13 -0.04 -0.04 7.44 7.52 2dxtA1 TRP 61 HZ3 0.62 -0.03 -0.25 -0.04 7.13 7.43 2dxtA1 TRP 61 HH2 0.05 0.03 -0.09 -0.04 7.19 7.13 2dxtA1 LEU 62 H 0.12 0.69 0.38 -0.55 8.37 9.02 2dxtA1 LEU 62 HA 0.11 0.25 1.00 -0.75 4.35 4.96 2dxtA1 LEU 62 HB2 0.13 0.04 0.06 -0.04 1.64 1.83 2dxtA1 LEU 62 HB3 0.17 -0.04 -0.16 -0.04 1.64 1.56 2dxtA1 LEU 62 HG 0.05 0.06 -0.07 -0.04 1.64 1.64 2dxtA1 LEU 62 HD13 -0.00 -0.01 -0.30 -0.04 0.93 0.57 2dxtA1 LEU 62 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.80 2dxtA1 SER 63 H 0.06 0.62 0.43 -0.55 8.46 9.02 2dxtA1 SER 63 HA -0.03 0.32 0.94 -0.75 4.49 4.97 2dxtA1 SER 63 HB2 0.03 0.02 -0.10 -0.04 3.95 3.86 2dxtA1 SER 63 HB3 -0.01 0.04 -0.17 -0.04 3.93 3.74 2dxtA1 ILE 64 H -0.04 0.51 0.28 -0.55 8.25 8.45 2dxtA1 ILE 64 HA -0.00 0.30 1.10 -0.75 4.18 4.82 2dxtA1 ILE 64 HB -0.10 -0.05 0.09 -0.04 1.89 1.79 2dxtA1 ILE 64 HG12 -0.04 0.01 -0.13 -0.04 1.49 1.28 2dxtA1 ILE 64 HG13 -0.02 -0.11 -0.57 -0.04 1.21 0.46 2dxtA1 ILE 64 HG23 -0.11 0.02 -0.22 -0.04 0.93 0.58 2dxtA1 ILE 64 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.64 2dxtA1 VAL 65 H -0.01 0.61 0.22 -0.55 8.24 8.52 2dxtA1 VAL 65 HA -0.03 0.18 0.78 -0.75 4.13 4.31 2dxtA1 VAL 65 HB 0.02 -0.06 0.16 -0.04 2.12 2.20 2dxtA1 VAL 65 HG13 0.01 0.01 -0.26 -0.04 0.97 0.70 2dxtA1 VAL 65 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 2dxtA1 LEU 66 H -0.05 0.88 0.48 -0.55 8.37 9.13 2dxtA1 LEU 66 HA -0.11 0.04 0.94 -0.75 4.35 4.47 2dxtA1 LEU 66 HB2 -0.10 0.04 0.07 -0.04 1.64 1.61 2dxtA1 LEU 66 HB3 -0.18 -0.03 0.05 -0.04 1.64 1.44 2dxtA1 LEU 66 HG -0.22 0.03 -0.41 -0.04 1.64 0.99 2dxtA1 LEU 66 HD13 -0.28 -0.01 -0.09 -0.04 0.93 0.51 2dxtA1 LEU 66 HD23 -0.87 0.02 -0.10 -0.04 0.89 -0.11 2dxtA1 SER 67 H 0.12 0.10 0.01 -0.55 8.46 8.14 2dxtA1 SER 67 HA 0.06 0.42 0.87 -0.75 4.49 5.09 2dxtA1 SER 67 HB2 0.05 -0.07 -0.09 -0.04 3.95 3.80 2dxtA1 SER 67 HB3 0.08 -0.06 0.19 -0.04 3.93 4.09 2dxtA1 PRO 68 HA 0.22 -0.01 0.42 -0.51 4.44 4.56 2dxtA1 PRO 68 HB2 0.28 0.05 -0.13 -0.04 2.28 2.44 2dxtA1 PRO 68 HB3 0.45 -0.02 0.01 -0.04 2.02 2.43 2dxtA1 PRO 68 HG2 0.13 0.09 0.03 -0.04 2.03 2.24 2dxtA1 PRO 68 HG3 0.16 0.00 -0.03 -0.04 2.03 2.12 2dxtA1 PRO 68 HD2 0.09 0.29 -0.09 -0.04 3.68 3.93 2dxtA1 PRO 68 HD3 0.13 -0.04 -0.14 -0.04 3.65 3.56 2dxtA1 LYS 69 H 0.05 0.15 0.12 -0.55 8.42 8.19 2dxtA1 LYS 69 HA 0.04 0.14 0.77 -0.75 4.32 4.51 2dxtA1 LYS 69 HB2 0.00 -0.02 0.26 -0.04 1.87 2.07 2dxtA1 LYS 69 HB3 0.01 -0.01 0.12 -0.04 1.79 1.86 2dxtA1 LYS 69 HG2 0.05 0.10 0.03 -0.04 1.46 1.59 2dxtA1 LYS 69 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 2dxtA1 LYS 69 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 2dxtA1 LYS 69 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 2dxtA1 LYS 69 HE2 0.06 0.23 -0.27 -0.04 2.99 2.97 2dxtA1 LYS 69 HE3 0.04 -0.07 -0.02 -0.04 2.99 2.90 2dxtA1 VAL 70 H 0.04 0.43 -0.02 -0.55 8.24 8.15 2dxtA1 VAL 70 HA -0.04 0.17 0.62 -0.75 4.13 4.13 2dxtA1 VAL 70 HB -0.09 0.01 0.04 -0.04 2.12 2.04 2dxtA1 VAL 70 HG13 -0.10 -0.00 -0.38 -0.04 0.97 0.44 2dxtA1 VAL 70 HG23 0.14 0.05 -0.31 -0.04 0.95 0.79 2dxtA1 PRO 71 HA 0.02 0.09 0.46 -0.51 4.44 4.50 2dxtA1 PRO 71 HB2 0.02 -0.06 0.03 -0.04 2.28 2.22 2dxtA1 PRO 71 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 2dxtA1 PRO 71 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 2dxtA1 PRO 71 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 2dxtA1 PRO 71 HD2 -0.05 0.12 0.18 -0.04 3.68 3.89 2dxtA1 PRO 71 HD3 -0.04 0.22 0.17 -0.04 3.65 3.96 2dxtA1 GLN 72 H 0.04 0.16 0.19 -0.55 8.47 8.31 2dxtA1 GLN 72 HA 0.05 0.14 0.39 -0.75 4.36 4.20 2dxtA1 GLN 72 HB2 0.04 -0.03 0.19 -0.04 2.15 2.31 2dxtA1 GLN 72 HB3 0.05 0.04 -0.06 -0.04 2.02 2.01 2dxtA1 GLN 72 HG2 0.04 0.04 0.09 -0.04 2.40 2.53 2dxtA1 GLN 72 HG3 0.03 0.02 0.08 -0.04 2.39 2.48 2dxtA1 GLN 72 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 2dxtA1 GLN 72 HE22 0.03 -0.00 0.04 -0.04 7.69 7.71 2dxtA1 LYS 73 H 0.07 0.05 -0.21 -0.55 8.42 7.77 2dxtA1 LYS 73 HA 0.14 0.09 0.38 -0.75 4.32 4.17 2dxtA1 LYS 73 HB2 0.27 0.03 0.09 -0.04 1.87 2.22 2dxtA1 LYS 73 HB3 0.14 -0.04 0.08 -0.04 1.79 1.92 2dxtA1 LYS 73 HG2 0.05 -0.08 -0.07 -0.04 1.46 1.32 2dxtA1 LYS 73 HG3 0.03 0.10 -0.39 -0.04 1.46 1.16 2dxtA1 LYS 73 HD2 0.08 0.01 -0.04 -0.04 1.69 1.69 2dxtA1 LYS 73 HD3 0.10 -0.02 -0.02 -0.04 1.68 1.70 2dxtA1 LYS 73 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2dxtA1 LYS 73 HE3 -0.07 0.03 -0.09 -0.04 2.99 2.83 2dxtA1 ASP 74 H 0.08 0.45 -0.53 -0.55 8.40 7.85 2dxtA1 ASP 74 HA 0.12 0.19 0.82 -0.75 4.63 5.01 2dxtA1 ASP 74 HB2 0.05 0.13 -0.04 -0.04 2.71 2.81 2dxtA1 ASP 74 HB3 0.09 -0.01 0.01 -0.04 2.70 2.74 2dxtA1 LEU 75 H 0.11 0.34 -0.09 -0.55 8.37 8.19 2dxtA1 LEU 75 HA 0.15 0.02 0.33 -0.75 4.35 4.09 2dxtA1 LEU 75 HB2 0.06 0.12 0.10 -0.04 1.64 1.88 2dxtA1 LEU 75 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.57 2dxtA1 LEU 75 HG 0.09 0.08 -0.00 -0.04 1.64 1.77 2dxtA1 LEU 75 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 2dxtA1 LEU 75 HD23 0.12 0.00 -0.07 -0.04 0.89 0.90 2dxtA1 PRO 76 HA -0.05 0.02 0.42 -0.51 4.44 4.32 2dxtA1 PRO 76 HB2 0.10 0.14 -0.04 -0.04 2.28 2.44 2dxtA1 PRO 76 HB3 0.03 -0.05 0.10 -0.04 2.02 2.06 2dxtA1 PRO 76 HG2 0.11 0.05 0.01 -0.04 2.03 2.16 2dxtA1 PRO 76 HG3 0.05 -0.02 0.01 -0.04 2.03 2.03 2dxtA1 PRO 76 HD2 0.12 0.25 -0.45 -0.04 3.68 3.55 2dxtA1 PRO 76 HD3 0.08 0.21 0.04 -0.04 3.65 3.94 2dxtA1 LYS 77 H 0.09 0.51 -0.65 -0.55 8.42 7.81 2dxtA1 LYS 77 HA -0.13 0.09 0.57 -0.75 4.32 4.10 2dxtA1 LYS 77 HB2 0.35 0.22 0.06 -0.04 1.87 2.46 2dxtA1 LYS 77 HB3 0.33 -0.11 0.06 -0.04 1.79 2.03 2dxtA1 LYS 77 HG2 0.33 -0.06 -0.11 -0.04 1.46 1.58 2dxtA1 LYS 77 HG3 0.20 0.02 -0.05 -0.04 1.46 1.59 2dxtA1 LYS 77 HD2 0.27 0.02 0.07 -0.04 1.69 2.01 2dxtA1 LYS 77 HD3 0.27 0.05 0.06 -0.04 1.68 2.01 2dxtA1 LYS 77 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 2dxtA1 LYS 77 HE3 0.10 -0.05 -0.07 -0.04 2.99 2.92 2dxtA1 ILE 78 H -0.13 0.57 -0.14 -0.55 8.25 8.00 2dxtA1 ILE 78 HA -0.40 0.03 0.36 -0.75 4.18 3.42 2dxtA1 ILE 78 HB -0.13 0.09 0.05 -0.04 1.89 1.86 2dxtA1 ILE 78 HG12 -0.32 -0.04 -0.01 -0.04 1.49 1.08 2dxtA1 ILE 78 HG13 -0.10 0.08 0.08 -0.04 1.21 1.23 2dxtA1 ILE 78 HG23 -0.16 -0.02 -0.15 -0.04 0.93 0.56 2dxtA1 ILE 78 HD13 0.03 0.00 -0.04 -0.04 0.88 0.83 2dxtA1 VAL 79 H -0.29 0.27 -0.32 -0.55 8.24 7.36 2dxtA1 VAL 79 HA -0.19 0.00 0.34 -0.75 4.13 3.54 2dxtA1 VAL 79 HB -0.27 -0.03 0.08 -0.04 2.12 1.85 2dxtA1 VAL 79 HG13 -0.77 0.07 -0.01 -0.04 0.97 0.21 2dxtA1 VAL 79 HG23 -0.25 0.01 -0.04 -0.04 0.95 0.63 2dxtA1 PHE 80 H -0.33 0.35 -0.36 -0.55 8.34 7.45 2dxtA1 PHE 80 HA -0.07 0.08 0.41 -0.75 4.62 4.27 2dxtA1 PHE 80 HB2 -0.03 0.23 0.07 -0.04 3.15 3.37 2dxtA1 PHE 80 HB3 -0.01 -0.04 -0.03 -0.04 3.06 2.94 2dxtA1 PHE 80 HD2 -0.01 0.03 0.01 -0.04 7.28 7.27 2dxtA1 PHE 80 HE2 -0.04 -0.06 0.04 -0.04 7.38 7.28 2dxtA1 PHE 80 HZ 0.31 0.17 0.10 -0.04 7.32 7.85 2dxtA1 LEU 81 H -0.06 0.37 -0.30 -0.55 8.37 7.84 2dxtA1 LEU 81 HA 0.01 0.02 0.36 -0.75 4.35 3.98 2dxtA1 LEU 81 HB2 -0.12 0.16 0.08 -0.04 1.64 1.72 2dxtA1 LEU 81 HB3 -0.04 -0.05 -0.04 -0.04 1.64 1.46 2dxtA1 LEU 81 HG -0.33 0.06 0.01 -0.04 1.64 1.34 2dxtA1 LEU 81 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.56 2dxtA1 LEU 81 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 2dxtA1 GLY 82 H -0.07 0.34 -0.28 -0.55 8.43 7.87 2dxtA1 GLY 82 HA2 -0.05 0.01 0.33 -0.51 4.01 3.79 2dxtA1 GLY 82 HA3 -0.07 0.07 0.21 -0.51 4.01 3.71 2dxtA1 ALA 83 H -0.00 0.50 -0.09 -0.55 8.40 8.25 2dxtA1 ALA 83 HA -0.00 0.00 0.22 -0.75 4.34 3.80 2dxtA1 ALA 83 HB3 0.06 0.02 -0.04 -0.04 1.41 1.41 2dxtA1 VAL 84 H 0.04 0.72 -0.17 -0.55 8.24 8.29 2dxtA1 VAL 84 HA 0.02 0.05 0.35 -0.75 4.13 3.79 2dxtA1 VAL 84 HB 0.03 0.07 0.05 -0.04 2.12 2.23 2dxtA1 VAL 84 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.77 2dxtA1 VAL 84 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 2dxtA1 GLY 85 H 0.00 0.59 -0.26 -0.55 8.43 8.21 2dxtA1 GLY 85 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 2dxtA1 GLY 85 HA3 -0.01 0.07 0.25 -0.51 4.01 3.80 2dxtA1 VAL 86 H -0.01 0.55 -0.32 -0.55 8.24 7.92 2dxtA1 VAL 86 HA -0.01 -0.02 0.36 -0.75 4.13 3.71 2dxtA1 VAL 86 HB 0.00 0.17 0.04 -0.04 2.12 2.29 2dxtA1 VAL 86 HG13 0.01 -0.03 -0.21 -0.04 0.97 0.70 2dxtA1 VAL 86 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 2dxtA1 VAL 87 H 0.01 0.52 -0.16 -0.55 8.24 8.06 2dxtA1 VAL 87 HA 0.02 -0.03 0.36 -0.75 4.13 3.72 2dxtA1 VAL 87 HB 0.01 0.07 0.14 -0.04 2.12 2.30 2dxtA1 VAL 87 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 2dxtA1 VAL 87 HG23 0.01 0.04 -0.12 -0.04 0.95 0.84 2dxtA1 GLU 88 H 0.01 0.69 -0.14 -0.55 8.60 8.62 2dxtA1 GLU 88 HA 0.02 0.02 0.39 -0.75 4.29 3.97 2dxtA1 GLU 88 HB2 0.01 0.08 0.10 -0.04 2.09 2.24 2dxtA1 GLU 88 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 2dxtA1 GLU 88 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.27 2dxtA1 GLU 88 HG3 0.01 0.36 0.01 -0.04 2.34 2.68 2dxtA1 THR 89 H 0.03 0.53 -0.21 -0.55 8.28 8.08 2dxtA1 THR 89 HA 0.11 0.01 0.42 -0.75 4.39 4.17 2dxtA1 THR 89 HB 0.03 0.11 0.14 -0.04 4.32 4.56 2dxtA1 THR 89 HG23 0.10 -0.02 -0.11 -0.04 1.22 1.15 2dxtA1 LEU 90 H 0.05 0.66 -0.10 -0.55 8.37 8.44 2dxtA1 LEU 90 HA 0.10 -0.03 0.38 -0.75 4.35 4.04 2dxtA1 LEU 90 HB2 0.03 0.15 0.19 -0.04 1.64 1.97 2dxtA1 LEU 90 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 2dxtA1 LEU 90 HG 0.01 0.16 -0.00 -0.04 1.64 1.76 2dxtA1 LEU 90 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.71 2dxtA1 LEU 90 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.74 2dxtA1 LYS 91 H 0.05 0.59 -0.14 -0.55 8.42 8.37 2dxtA1 LYS 91 HA 0.04 0.04 0.46 -0.75 4.32 4.10 2dxtA1 LYS 91 HB2 0.02 0.10 0.16 -0.04 1.87 2.12 2dxtA1 LYS 91 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 2dxtA1 LYS 91 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 2dxtA1 LYS 91 HG3 0.02 0.13 0.12 -0.04 1.46 1.69 2dxtA1 LYS 91 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2dxtA1 LYS 91 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.52 2dxtA1 LYS 91 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2dxtA1 LYS 91 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2dxtA1 GLU 92 H 0.07 0.42 -0.29 -0.55 8.60 8.26 2dxtA1 GLU 92 HA -0.06 0.00 0.45 -0.75 4.29 3.93 2dxtA1 GLU 92 HB2 0.07 0.23 0.20 -0.04 2.09 2.55 2dxtA1 GLU 92 HB3 -0.22 -0.09 0.03 -0.04 1.99 1.68 2dxtA1 GLU 92 HG2 -0.05 -0.06 0.05 -0.04 2.34 2.23 2dxtA1 GLU 92 HG3 0.00 0.20 0.08 -0.04 2.34 2.58 2dxtA1 PHE 93 H 0.26 0.35 -0.41 -0.55 8.34 7.99 2dxtA1 PHE 93 HA -0.00 0.12 0.79 -0.75 4.62 4.76 2dxtA1 PHE 93 HB2 -0.01 0.06 0.09 -0.04 3.15 3.25 2dxtA1 PHE 93 HB3 -0.00 -0.05 0.12 -0.04 3.06 3.09 2dxtA1 PHE 93 HD2 -0.01 0.24 -0.00 -0.04 7.28 7.47 2dxtA1 PHE 93 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.22 2dxtA1 PHE 93 HZ -0.00 -0.09 -0.34 -0.04 7.32 6.85 2dxtA1 SER 94 H 0.05 0.41 -0.51 -0.55 8.46 7.87 2dxtA1 SER 94 HA 0.03 0.04 0.28 -0.75 4.49 4.09 2dxtA1 SER 94 HB2 0.04 0.20 -0.17 -0.04 3.95 3.97 2dxtA1 SER 94 HB3 0.02 -0.08 0.18 -0.04 3.93 4.01 2dxtA1 ILE 95 H 0.08 0.68 -0.07 -0.55 8.25 8.39 2dxtA1 ILE 95 HA 0.03 0.15 0.81 -0.75 4.18 4.41 2dxtA1 ILE 95 HB 0.05 -0.04 0.02 -0.04 1.89 1.88 2dxtA1 ILE 95 HG12 0.04 0.03 -0.12 -0.04 1.49 1.40 2dxtA1 ILE 95 HG13 0.09 0.19 -0.36 -0.04 1.21 1.08 2dxtA1 ILE 95 HG23 0.02 -0.03 -0.23 -0.04 0.93 0.64 2dxtA1 ILE 95 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.80 2dxtA1 ASP 96 H 0.01 0.17 0.02 -0.55 8.40 8.05 2dxtA1 ASP 96 HA 0.01 0.17 0.56 -0.75 4.63 4.62 2dxtA1 ASP 96 HB2 0.01 0.04 0.05 -0.04 2.71 2.76 2dxtA1 ASP 96 HB3 -0.00 -0.07 0.20 -0.04 2.70 2.79 2dxtA1 GLY 97 H 0.01 0.35 0.05 -0.55 8.43 8.30 2dxtA1 GLY 97 HA2 -0.01 0.21 0.61 -0.51 4.01 4.31 2dxtA1 GLY 97 HA3 0.01 -0.05 0.23 -0.51 4.01 3.68 2dxtA1 ARG 98 H -0.04 0.63 0.41 -0.55 8.46 8.91 2dxtA1 ARG 98 HA -0.02 0.34 0.93 -0.75 4.34 4.84 2dxtA1 ARG 98 HB2 -0.14 -0.15 0.01 -0.04 1.90 1.58 2dxtA1 ARG 98 HB3 -0.08 0.03 -0.10 -0.04 1.80 1.62 2dxtA1 ARG 98 HG2 -0.07 0.07 -0.24 -0.04 1.67 1.39 2dxtA1 ARG 98 HG3 -0.11 -0.08 -0.10 -0.04 1.67 1.34 2dxtA1 ARG 98 HD2 -0.03 0.24 -0.21 -0.04 3.22 3.19 2dxtA1 ARG 98 HD3 -0.03 -0.06 -0.16 -0.04 3.22 2.93 2dxtA1 ILE 99 H 0.01 0.85 0.41 -0.55 8.25 8.97 2dxtA1 ILE 99 HA 0.04 0.19 0.74 -0.75 4.18 4.40 2dxtA1 ILE 99 HB 0.05 -0.00 0.02 -0.04 1.89 1.92 2dxtA1 ILE 99 HG12 0.03 -0.01 -0.17 -0.04 1.49 1.30 2dxtA1 ILE 99 HG13 0.02 0.09 -0.07 -0.04 1.21 1.21 2dxtA1 ILE 99 HG23 0.09 -0.02 -0.37 -0.04 0.93 0.59 2dxtA1 ILE 99 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 2dxtA1 LYS 100 H 0.08 0.71 0.23 -0.55 8.42 8.90 2dxtA1 LYS 100 HA 0.31 0.09 0.77 -0.75 4.32 4.73 2dxtA1 LYS 100 HB2 0.28 -0.00 -0.02 -0.04 1.87 2.08 2dxtA1 LYS 100 HB3 0.14 -0.07 0.09 -0.04 1.79 1.90 2dxtA1 LYS 100 HG2 0.10 0.11 -0.18 -0.04 1.46 1.45 2dxtA1 LYS 100 HG3 0.23 -0.02 -0.01 -0.04 1.46 1.62 2dxtA1 LYS 100 HD2 0.38 -0.01 -0.03 -0.04 1.69 1.99 2dxtA1 LYS 100 HD3 0.16 -0.05 -0.02 -0.04 1.68 1.73 2dxtA1 LYS 100 HE2 0.06 -0.04 0.06 -0.04 2.99 3.03 2dxtA1 LYS 100 HE3 -0.13 -0.04 -0.03 -0.04 2.99 2.75 2dxtA1 TRP 101 H 0.35 0.19 0.05 -0.55 7.97 8.02 2dxtA1 TRP 101 HA 0.03 0.02 0.35 -0.75 4.62 4.27 2dxtA1 TRP 101 HB2 0.03 0.07 0.07 -0.04 3.23 3.36 2dxtA1 TRP 101 HB3 -0.01 -0.02 0.07 -0.04 3.23 3.23 2dxtA1 TRP 101 HD1 0.10 0.01 -0.02 -0.04 7.22 7.26 2dxtA1 TRP 101 HE1 0.32 0.54 0.12 -0.04 10.20 11.14 2dxtA1 TRP 101 HE3 -0.03 -0.01 -0.26 -0.04 7.59 7.25 2dxtA1 TRP 101 HZ2 0.15 0.08 0.15 -0.04 7.44 7.78 2dxtA1 TRP 101 HZ3 0.32 0.02 -0.21 -0.04 7.13 7.22 2dxtA1 TRP 101 HH2 0.21 -0.10 -0.50 -0.04 7.19 6.76 2dxtA1 PRO 102 HA -0.26 0.04 0.38 -0.51 4.44 4.09 2dxtA1 PRO 102 HB2 -0.75 0.03 0.10 -0.04 2.28 1.62 2dxtA1 PRO 102 HB3 -2.26 0.05 0.12 -0.04 2.02 -0.12 2dxtA1 PRO 102 HG2 -0.94 0.04 -0.03 -0.04 2.03 1.06 2dxtA1 PRO 102 HG3 -1.61 -0.06 0.07 -0.04 2.03 0.39 2dxtA1 PRO 102 HD2 -1.65 0.05 0.38 -0.04 3.68 2.41 2dxtA1 PRO 102 HD3 -2.61 0.12 0.11 -0.04 3.65 1.24 2dxtA1 ASN 103 H -0.39 0.24 0.06 -0.55 8.53 7.90 2dxtA1 ASN 103 HA -0.17 0.18 0.96 -0.75 4.76 4.98 2dxtA1 ASN 103 HB2 -0.16 0.22 0.34 -0.04 2.88 3.24 2dxtA1 ASN 103 HB3 -0.30 -0.06 -0.01 -0.04 2.79 2.37 2dxtA1 ASN 103 HD21 0.05 -0.05 0.08 -0.04 7.03 7.07 2dxtA1 ASN 103 HD22 -0.06 0.27 0.22 -0.04 7.74 8.13 2dxtA1 ALA 104 H -0.05 0.48 0.16 -0.55 8.40 8.45 2dxtA1 ALA 104 HA 0.01 0.25 1.13 -0.75 4.34 4.97 2dxtA1 ALA 104 HB3 0.08 0.00 0.08 -0.04 1.41 1.53 2dxtA1 VAL 105 H 0.07 0.55 0.33 -0.55 8.24 8.64 2dxtA1 VAL 105 HA 0.03 0.27 0.91 -0.75 4.13 4.59 2dxtA1 VAL 105 HB 0.04 -0.09 0.04 -0.04 2.12 2.07 2dxtA1 VAL 105 HG13 0.02 0.02 -0.24 -0.04 0.97 0.73 2dxtA1 VAL 105 HG23 0.02 -0.00 -0.27 -0.04 0.95 0.65 2dxtA1 LEU 106 H -0.00 0.87 0.36 -0.55 8.37 9.05 2dxtA1 LEU 106 HA 0.04 0.26 1.01 -0.75 4.35 4.90 2dxtA1 LEU 106 HB2 -0.14 -0.04 -0.09 -0.04 1.64 1.33 2dxtA1 LEU 106 HB3 -0.02 -0.07 -0.32 -0.04 1.64 1.19 2dxtA1 LEU 106 HG 0.06 0.00 -0.22 -0.04 1.64 1.44 2dxtA1 LEU 106 HD13 0.08 0.03 -0.14 -0.04 0.93 0.86 2dxtA1 LEU 106 HD23 0.12 0.03 -0.40 -0.04 0.89 0.60 2dxtA1 VAL 107 H 0.01 0.71 0.16 -0.55 8.24 8.57 2dxtA1 VAL 107 HA -0.02 0.31 0.80 -0.75 4.13 4.46 2dxtA1 VAL 107 HB 0.02 0.00 0.05 -0.04 2.12 2.14 2dxtA1 VAL 107 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 2dxtA1 VAL 107 HG23 0.01 0.00 -0.37 -0.04 0.95 0.55 2dxtA1 ASN 108 H -0.04 0.26 0.08 -0.55 8.53 8.29 2dxtA1 ASN 108 HA 0.06 0.05 0.30 -0.75 4.76 4.42 2dxtA1 ASN 108 HB2 0.04 0.17 -0.03 -0.04 2.88 3.02 2dxtA1 ASN 108 HB3 0.06 0.01 0.20 -0.04 2.79 3.02 2dxtA1 ASN 108 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 2dxtA1 ASN 108 HD22 0.02 0.04 -0.09 -0.04 7.74 7.67 2dxtA1 TYR 109 H -0.16 0.05 -0.33 -0.55 8.29 7.30 2dxtA1 TYR 109 HA -0.03 -0.03 0.14 -0.75 4.56 3.89 2dxtA1 TYR 109 HB2 -0.03 0.22 -0.26 -0.04 3.06 2.94 2dxtA1 TYR 109 HB3 -0.02 -0.00 0.14 -0.04 2.98 3.07 2dxtA1 TYR 109 HD2 -0.18 -0.01 -0.12 -0.04 7.15 6.80 2dxtA1 TYR 109 HE2 -0.98 0.00 -0.05 -0.04 6.85 5.78 2dxtA1 LYS 110 H 0.06 0.38 -0.61 -0.55 8.42 7.70 2dxtA1 LYS 110 HA 0.09 0.23 0.78 -0.75 4.32 4.67 2dxtA1 LYS 110 HB2 0.05 0.11 -0.03 -0.04 1.87 1.96 2dxtA1 LYS 110 HB3 0.05 -0.04 -0.41 -0.04 1.79 1.35 2dxtA1 LYS 110 HG2 0.06 -0.03 -0.16 -0.04 1.46 1.30 2dxtA1 LYS 110 HG3 0.07 0.11 -0.20 -0.04 1.46 1.40 2dxtA1 LYS 110 HD2 0.03 0.07 -0.14 -0.04 1.69 1.61 2dxtA1 LYS 110 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.56 2dxtA1 LYS 110 HE2 0.04 0.07 -0.00 -0.04 2.99 3.06 2dxtA1 LYS 110 HE3 0.04 0.02 -0.05 -0.04 2.99 2.95 2dxtA1 LYS 111 H 0.09 0.43 0.26 -0.55 8.42 8.64 2dxtA1 LYS 111 HA 0.10 0.09 0.60 -0.75 4.32 4.36 2dxtA1 LYS 111 HB2 0.13 0.03 0.16 -0.04 1.87 2.15 2dxtA1 LYS 111 HB3 0.10 0.03 0.21 -0.04 1.79 2.09 2dxtA1 LYS 111 HG2 0.28 -0.06 -0.19 -0.04 1.46 1.45 2dxtA1 LYS 111 HG3 0.18 0.04 0.10 -0.04 1.46 1.75 2dxtA1 LYS 111 HD2 0.19 0.00 0.02 -0.04 1.69 1.86 2dxtA1 LYS 111 HD3 0.23 -0.00 -0.03 -0.04 1.68 1.84 2dxtA1 LYS 111 HE2 0.60 -0.05 -0.16 -0.04 2.99 3.35 2dxtA1 LYS 111 HE3 0.21 0.05 0.06 -0.04 2.99 3.27 2dxtA1 ILE 112 H 0.10 0.57 0.50 -0.55 8.25 8.87 2dxtA1 ILE 112 HA 0.10 0.34 0.96 -0.75 4.18 4.82 2dxtA1 ILE 112 HB 0.05 -0.00 -0.12 -0.04 1.89 1.77 2dxtA1 ILE 112 HG12 0.04 -0.06 0.09 -0.04 1.49 1.51 2dxtA1 ILE 112 HG13 0.04 0.10 -0.11 -0.04 1.21 1.20 2dxtA1 ILE 112 HG23 0.05 0.03 -0.24 -0.04 0.93 0.73 2dxtA1 ILE 112 HD13 0.01 -0.01 -0.23 -0.04 0.88 0.60 2dxtA1 ALA 113 H 0.17 0.28 0.35 -0.55 8.40 8.65 2dxtA1 ALA 113 HA 0.35 0.24 0.82 -0.75 4.34 5.00 2dxtA1 ALA 113 HB3 0.07 -0.01 0.01 -0.04 1.41 1.45 2dxtA1 GLY 114 H -0.06 0.57 0.43 -0.55 8.43 8.83 2dxtA1 GLY 114 HA2 -0.05 0.27 1.07 -0.51 4.01 4.78 2dxtA1 GLY 114 HA3 -0.34 -0.02 0.37 -0.51 4.01 3.51 2dxtA1 VAL 115 H -0.15 0.62 0.41 -0.55 8.24 8.57 2dxtA1 VAL 115 HA -0.19 0.29 1.13 -0.75 4.13 4.60 2dxtA1 VAL 115 HB -0.13 -0.02 0.20 -0.04 2.12 2.12 2dxtA1 VAL 115 HG13 -0.13 0.01 -0.01 -0.04 0.97 0.80 2dxtA1 VAL 115 HG23 -0.08 -0.01 -0.30 -0.04 0.95 0.52 2dxtA1 LEU 116 H -0.18 0.66 0.30 -0.55 8.37 8.60 2dxtA1 LEU 116 HA -0.11 0.14 0.94 -0.75 4.35 4.56 2dxtA1 LEU 116 HB2 -0.18 0.02 -0.13 -0.04 1.64 1.31 2dxtA1 LEU 116 HB3 -0.20 -0.06 0.11 -0.04 1.64 1.45 2dxtA1 LEU 116 HG -0.05 -0.01 -0.37 -0.04 1.64 1.17 2dxtA1 LEU 116 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 2dxtA1 LEU 116 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.65 2dxtA1 VAL 117 H -0.10 0.19 0.16 -0.55 8.24 7.94 2dxtA1 VAL 117 HA -0.09 0.34 1.08 -0.75 4.13 4.71 2dxtA1 VAL 117 HB -0.11 -0.02 0.12 -0.04 2.12 2.07 2dxtA1 VAL 117 HG13 -0.08 0.01 -0.21 -0.04 0.97 0.65 2dxtA1 VAL 117 HG23 -0.14 -0.03 -0.14 -0.04 0.95 0.60 2dxtA1 GLU 118 H -0.05 0.66 0.39 -0.55 8.60 9.05 2dxtA1 GLU 118 HA -0.03 0.14 0.88 -0.75 4.29 4.52 2dxtA1 GLU 118 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 2dxtA1 GLU 118 HB3 -0.01 0.01 0.01 -0.04 1.99 1.95 2dxtA1 GLU 118 HG2 -0.00 0.08 -0.13 -0.04 2.34 2.25 2dxtA1 GLU 118 HG3 -0.01 -0.04 -0.51 -0.04 2.34 1.73 2dxtA1 GLY 119 H -0.02 0.23 0.14 -0.55 8.43 8.24 2dxtA1 GLY 119 HA2 -0.02 0.23 0.80 -0.51 4.01 4.51 2dxtA1 GLY 119 HA3 -0.01 0.03 0.30 -0.51 4.01 3.81 2dxtA1 LYS 120 H -0.01 0.48 0.11 -0.55 8.42 8.45 2dxtA1 LYS 120 HA -0.00 0.10 0.86 -0.75 4.32 4.53 2dxtA1 LYS 120 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.81 2dxtA1 LYS 120 HB3 -0.01 0.05 0.22 -0.04 1.79 2.01 2dxtA1 LYS 120 HG2 -0.00 -0.03 -0.11 -0.04 1.46 1.27 2dxtA1 LYS 120 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.43 2dxtA1 LYS 120 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2dxtA1 LYS 120 HD3 -0.02 0.03 0.03 -0.04 1.68 1.67 2dxtA1 LYS 120 HE2 -0.01 0.05 0.10 -0.04 2.99 3.08 2dxtA1 LYS 120 HE3 0.00 -0.08 0.07 -0.04 2.99 2.94 2dxtA1 GLY 121 H 0.01 0.17 -0.00 -0.55 8.43 8.06 2dxtA1 GLY 121 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 2dxtA1 GLY 121 HA3 0.01 -0.00 0.42 -0.51 4.01 3.93 2dxtA1 ASP 122 H 0.02 0.12 0.29 -0.55 8.40 8.28 2dxtA1 ASP 122 HA 0.03 0.10 0.46 -0.75 4.63 4.47 2dxtA1 ASP 122 HB2 0.03 -0.05 0.17 -0.04 2.71 2.81 2dxtA1 ASP 122 HB3 0.03 0.02 0.12 -0.04 2.70 2.82 2dxtA1 LYS 123 H 0.01 0.19 0.02 -0.55 8.42 8.09 2dxtA1 LYS 123 HA 0.02 0.28 0.96 -0.75 4.32 4.82 2dxtA1 LYS 123 HB2 0.02 -0.02 0.07 -0.04 1.87 1.89 2dxtA1 LYS 123 HB3 -0.00 -0.04 0.14 -0.04 1.79 1.85 2dxtA1 LYS 123 HG2 -0.01 0.00 -0.37 -0.04 1.46 1.04 2dxtA1 LYS 123 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 2dxtA1 LYS 123 HD2 -0.03 -0.07 -0.04 -0.04 1.69 1.51 2dxtA1 LYS 123 HD3 -0.02 0.04 -0.12 -0.04 1.68 1.54 2dxtA1 LYS 123 HE2 0.00 -0.06 0.03 -0.04 2.99 2.92 2dxtA1 LYS 123 HE3 -0.01 -0.10 0.03 -0.04 2.99 2.87 2dxtA1 ILE 124 H 0.00 0.77 0.40 -0.55 8.25 8.87 2dxtA1 ILE 124 HA -0.02 0.13 0.99 -0.75 4.18 4.53 2dxtA1 ILE 124 HB -0.01 -0.05 0.06 -0.04 1.89 1.84 2dxtA1 ILE 124 HG12 0.03 0.13 -0.33 -0.04 1.49 1.27 2dxtA1 ILE 124 HG13 0.03 -0.04 -0.11 -0.04 1.21 1.05 2dxtA1 ILE 124 HG23 -0.04 -0.03 -0.23 -0.04 0.93 0.58 2dxtA1 ILE 124 HD13 0.00 0.01 -0.20 -0.04 0.88 0.66 2dxtA1 VAL 125 H -0.04 0.95 0.40 -0.55 8.24 9.00 2dxtA1 VAL 125 HA -0.05 0.29 1.09 -0.75 4.13 4.71 2dxtA1 VAL 125 HB -0.03 -0.04 0.20 -0.04 2.12 2.20 2dxtA1 VAL 125 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 2dxtA1 VAL 125 HG23 -0.02 0.01 -0.27 -0.04 0.95 0.62 2dxtA1 LEU 126 H -0.08 0.72 0.30 -0.55 8.37 8.77 2dxtA1 LEU 126 HA -0.10 0.11 0.86 -0.75 4.35 4.47 2dxtA1 LEU 126 HB2 -0.12 0.00 -0.03 -0.04 1.64 1.45 2dxtA1 LEU 126 HB3 -0.12 0.00 0.19 -0.04 1.64 1.68 2dxtA1 LEU 126 HG -0.10 -0.01 -0.26 -0.04 1.64 1.23 2dxtA1 LEU 126 HD13 -0.12 0.00 -0.11 -0.04 0.93 0.67 2dxtA1 LEU 126 HD23 -0.12 -0.00 -0.11 -0.04 0.89 0.61 2dxtA1 GLY 127 H -0.11 0.67 0.29 -0.55 8.43 8.73 2dxtA1 GLY 127 HA2 -0.08 0.18 1.04 -0.51 4.01 4.64 2dxtA1 GLY 127 HA3 -0.13 -0.01 0.42 -0.51 4.01 3.78 2dxtA1 ILE 128 H -0.06 0.79 0.43 -0.55 8.25 8.86 2dxtA1 ILE 128 HA -0.15 0.27 1.10 -0.75 4.18 4.65 2dxtA1 ILE 128 HB -0.04 -0.05 0.04 -0.04 1.89 1.80 2dxtA1 ILE 128 HG12 -0.08 0.04 -0.13 -0.04 1.49 1.27 2dxtA1 ILE 128 HG13 -0.08 -0.09 -0.70 -0.04 1.21 0.29 2dxtA1 ILE 128 HG23 -0.04 0.00 -0.21 -0.04 0.93 0.64 2dxtA1 ILE 128 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.63 2dxtA1 GLY 129 H -0.20 0.69 0.37 -0.55 8.43 8.74 2dxtA1 GLY 129 HA2 0.46 0.26 1.15 -0.51 4.01 5.37 2dxtA1 GLY 129 HA3 0.11 -0.02 0.39 -0.51 4.01 3.97 2dxtA1 LEU 130 H 0.03 0.66 0.32 -0.55 8.37 8.84 2dxtA1 LEU 130 HA 0.18 0.27 1.13 -0.75 4.35 5.18 2dxtA1 LEU 130 HB2 0.00 0.00 -0.06 -0.04 1.64 1.54 2dxtA1 LEU 130 HB3 -0.09 -0.05 0.14 -0.04 1.64 1.60 2dxtA1 LEU 130 HG -0.10 -0.06 -0.38 -0.04 1.64 1.07 2dxtA1 LEU 130 HD13 0.01 0.06 -0.03 -0.04 0.93 0.93 2dxtA1 LEU 130 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.66 2dxtA1 ASN 131 H 0.16 0.79 0.36 -0.55 8.53 9.30 2dxtA1 ASN 131 HA 0.02 -0.04 0.63 -0.75 4.76 4.62 2dxtA1 ASN 131 HB2 0.08 0.16 0.46 -0.04 2.88 3.54 2dxtA1 ASN 131 HB3 0.07 -0.05 0.01 -0.04 2.79 2.78 2dxtA1 ASN 131 HD21 0.01 -0.08 -0.04 -0.04 7.03 6.89 2dxtA1 ASN 131 HD22 0.10 0.24 0.24 -0.04 7.74 8.28 2dxtA1 VAL 132 H -0.16 0.07 0.27 -0.55 8.24 7.87 2dxtA1 VAL 132 HA -0.11 0.09 1.08 -0.75 4.13 4.43 2dxtA1 VAL 132 HB -0.17 0.26 0.47 -0.04 2.12 2.64 2dxtA1 VAL 132 HG13 -0.15 -0.01 -0.02 -0.04 0.97 0.75 2dxtA1 VAL 132 HG23 -0.22 0.03 -0.05 -0.04 0.95 0.67 2dxtA1 ASN 133 H -0.09 0.74 0.33 -0.55 8.53 8.97 2dxtA1 ASN 133 HA -0.03 0.13 0.90 -0.75 4.76 5.01 2dxtA1 ASN 133 HB2 -0.03 0.04 0.22 -0.04 2.88 3.07 2dxtA1 ASN 133 HB3 -0.02 0.01 0.19 -0.04 2.79 2.93 2dxtA1 ASN 133 HD21 -0.05 0.60 0.21 -0.04 7.03 7.75 2dxtA1 ASN 133 HD22 -0.05 -0.05 0.15 -0.04 7.74 7.76 2dxtA1 ASN 134 H -0.00 -0.10 -0.22 -0.55 8.53 7.66 2dxtA1 ASN 134 HA 0.05 0.17 0.53 -0.75 4.76 4.76 2dxtA1 ASN 134 HB2 0.17 0.09 -0.03 -0.04 2.88 3.06 2dxtA1 ASN 134 HB3 0.17 -0.03 -0.28 -0.04 2.79 2.61 2dxtA1 ASN 134 HD21 0.32 -0.06 -0.14 -0.04 7.03 7.10 2dxtA1 ASN 134 HD22 0.19 0.36 -0.18 -0.04 7.74 8.08 2dxtA1 LYS 135 H 0.04 0.09 0.13 -0.55 8.42 8.13 2dxtA1 LYS 135 HA 0.01 0.08 0.46 -0.75 4.32 4.12 2dxtA1 LYS 135 HB2 0.01 -0.05 0.08 -0.04 1.87 1.86 2dxtA1 LYS 135 HB3 -0.01 0.06 -0.02 -0.04 1.79 1.77 2dxtA1 LYS 135 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 2dxtA1 LYS 135 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 2dxtA1 LYS 135 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2dxtA1 LYS 135 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2dxtA1 LYS 135 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2dxtA1 LYS 135 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2dxtA1 VAL 136 H -0.01 0.16 0.09 -0.55 8.24 7.93 2dxtA1 VAL 136 HA -0.06 0.21 0.86 -0.75 4.13 4.39 2dxtA1 VAL 136 HB -0.05 0.08 -0.05 -0.04 2.12 2.06 2dxtA1 VAL 136 HG13 0.03 0.06 -0.41 -0.04 0.97 0.60 2dxtA1 VAL 136 HG23 -0.01 -0.02 -0.35 -0.04 0.95 0.53 2dxtA1 PRO 137 HA -0.06 0.03 0.54 -0.51 4.44 4.43 2dxtA1 PRO 137 HB2 -0.08 0.13 0.01 -0.04 2.28 2.29 2dxtA1 PRO 137 HB3 -0.12 -0.02 0.07 -0.04 2.02 1.91 2dxtA1 PRO 137 HG2 -0.14 0.07 -0.02 -0.04 2.03 1.90 2dxtA1 PRO 137 HG3 -0.26 0.01 0.04 -0.04 2.03 1.78 2dxtA1 PRO 137 HD2 -0.17 0.12 0.16 -0.04 3.68 3.75 2dxtA1 PRO 137 HD3 -0.20 0.11 0.10 -0.04 3.65 3.62 2dxtA1 ASN 138 H -0.03 0.06 0.16 -0.55 8.53 8.18 2dxtA1 ASN 138 HA -0.01 0.05 0.43 -0.75 4.76 4.48 2dxtA1 ASN 138 HB2 -0.01 -0.01 0.13 -0.04 2.88 2.95 2dxtA1 ASN 138 HB3 -0.00 0.02 0.08 -0.04 2.79 2.85 2dxtA1 ASN 138 HD21 -0.01 0.01 0.05 -0.04 7.03 7.03 2dxtA1 ASN 138 HD22 -0.01 0.00 0.05 -0.04 7.74 7.74 2dxtA1 GLY 139 H 0.01 0.14 0.22 -0.55 8.43 8.25 2dxtA1 GLY 139 HA2 0.03 -0.01 0.40 -0.51 4.01 3.92 2dxtA1 GLY 139 HA3 0.02 0.15 0.84 -0.51 4.01 4.51 2dxtA1 ALA 140 H -0.00 0.26 0.02 -0.55 8.40 8.13 2dxtA1 ALA 140 HA 0.04 0.05 0.93 -0.75 4.34 4.60 2dxtA1 ALA 140 HB3 -0.03 0.04 0.04 -0.04 1.41 1.42 2dxtA1 THR 141 H 0.04 0.67 0.15 -0.55 8.28 8.60 2dxtA1 THR 141 HA 0.02 0.10 0.56 -0.75 4.39 4.32 2dxtA1 THR 141 HB 0.03 0.04 -0.26 -0.04 4.32 4.09 2dxtA1 THR 141 HG23 0.03 0.01 -0.34 -0.04 1.22 0.89 2dxtA1 SER 142 H 0.01 0.19 0.16 -0.55 8.46 8.28 2dxtA1 SER 142 HA 0.02 0.30 0.79 -0.75 4.49 4.85 2dxtA1 SER 142 HB2 -0.00 -0.02 -0.31 -0.04 3.95 3.57 2dxtA1 SER 142 HB3 0.02 0.10 -0.34 -0.04 3.93 3.66 2dxtA1 MET 143 H -0.04 0.56 0.34 -0.55 8.47 8.78 2dxtA1 MET 143 HA -0.03 0.06 0.44 -0.75 4.52 4.24 2dxtA1 MET 143 HB2 -0.11 -0.06 0.27 -0.04 2.15 2.21 2dxtA1 MET 143 HB3 -0.12 0.04 0.05 -0.04 2.03 1.96 2dxtA1 MET 143 HG2 -0.09 0.00 0.04 -0.04 2.63 2.54 2dxtA1 MET 143 HG3 -0.09 0.21 0.19 -0.04 2.56 2.83 2dxtA1 MET 143 HE3 -0.62 0.01 -0.04 -0.04 2.10 1.41 2dxtA1 LYS 144 H -0.03 0.63 0.05 -0.55 8.42 8.51 2dxtA1 LYS 144 HA -0.01 0.31 0.40 -0.75 4.32 4.26 2dxtA1 LYS 144 HB2 -0.02 -0.07 0.12 -0.04 1.87 1.86 2dxtA1 LYS 144 HB3 -0.01 0.01 0.08 -0.04 1.79 1.83 2dxtA1 LYS 144 HG2 -0.00 0.02 -0.40 -0.04 1.46 1.03 2dxtA1 LYS 144 HG3 -0.00 -0.07 -0.44 -0.04 1.46 0.91 2dxtA1 LYS 144 HD2 -0.01 -0.09 0.03 -0.04 1.69 1.57 2dxtA1 LYS 144 HD3 -0.00 0.12 -0.06 -0.04 1.68 1.70 2dxtA1 LYS 144 HE2 0.00 0.02 -0.12 -0.04 2.99 2.85 2dxtA1 LYS 144 HE3 0.00 -0.08 -0.10 -0.04 2.99 2.77 2dxtA1 LEU 145 H -0.00 0.07 -0.29 -0.55 8.37 7.60 2dxtA1 LEU 145 HA 0.00 0.08 0.40 -0.75 4.35 4.07 2dxtA1 LEU 145 HB2 0.01 -0.11 0.12 -0.04 1.64 1.62 2dxtA1 LEU 145 HB3 0.01 0.05 0.01 -0.04 1.64 1.68 2dxtA1 LEU 145 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 2dxtA1 LEU 145 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2dxtA1 LEU 145 HD23 0.00 0.01 -0.03 -0.04 0.89 0.84 2dxtA1 GLU 146 H 0.00 0.38 -0.23 -0.55 8.60 8.21 2dxtA1 GLU 146 HA 0.01 0.07 0.52 -0.75 4.29 4.14 2dxtA1 GLU 146 HB2 0.01 0.08 0.13 -0.04 2.09 2.26 2dxtA1 GLU 146 HB3 0.02 -0.02 0.01 -0.04 1.99 1.95 2dxtA1 GLU 146 HG2 0.01 0.09 0.02 -0.04 2.34 2.41 2dxtA1 GLU 146 HG3 0.01 -0.07 -0.08 -0.04 2.34 2.16 2dxtA1 LEU 147 H 0.01 0.46 -0.02 -0.55 8.37 8.27 2dxtA1 LEU 147 HA 0.02 0.15 0.69 -0.75 4.35 4.46 2dxtA1 LEU 147 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 2dxtA1 LEU 147 HB3 0.03 -0.05 0.07 -0.04 1.64 1.65 2dxtA1 LEU 147 HG 0.03 -0.04 0.01 -0.04 1.64 1.60 2dxtA1 LEU 147 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.93 2dxtA1 LEU 147 HD23 0.05 0.05 -0.02 -0.04 0.89 0.92 2dxtA1 GLY 148 H 0.01 0.37 -0.20 -0.55 8.43 8.07 2dxtA1 GLY 148 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 2dxtA1 GLY 148 HA3 0.01 0.07 0.53 -0.51 4.01 4.11 2dxtA1 SER 149 H 0.01 0.24 -0.09 -0.55 8.46 8.07 2dxtA1 SER 149 HA 0.01 0.03 0.56 -0.75 4.49 4.34 2dxtA1 SER 149 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 2dxtA1 SER 149 HB3 0.01 0.11 -0.18 -0.04 3.93 3.83 2dxtA1 GLU 150 H 0.00 0.10 0.11 -0.55 8.60 8.27 2dxtA1 GLU 150 HA -0.01 0.01 0.44 -0.75 4.29 3.98 2dxtA1 GLU 150 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 2dxtA1 GLU 150 HB3 0.00 0.00 0.08 -0.04 1.99 2.03 2dxtA1 GLU 150 HG2 -0.01 -0.00 -0.37 -0.04 2.34 1.91 2dxtA1 GLU 150 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.30 2dxtA1 VAL 151 H -0.03 0.11 0.14 -0.55 8.24 7.90 2dxtA1 VAL 151 HA 0.03 0.28 0.86 -0.75 4.13 4.54 2dxtA1 VAL 151 HB -0.13 -0.13 -0.01 -0.04 2.12 1.81 2dxtA1 VAL 151 HG13 -0.21 0.02 -0.15 -0.04 0.97 0.59 2dxtA1 VAL 151 HG23 -0.04 0.05 -0.18 -0.04 0.95 0.74 2dxtA1 PRO 152 HA -0.00 0.03 0.46 -0.51 4.44 4.42 2dxtA1 PRO 152 HB2 0.07 -0.09 0.18 -0.04 2.28 2.41 2dxtA1 PRO 152 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2dxtA1 PRO 152 HG2 0.06 0.09 0.08 -0.04 2.03 2.23 2dxtA1 PRO 152 HG3 0.03 0.07 0.05 -0.04 2.03 2.15 2dxtA1 PRO 152 HD2 0.14 0.12 0.17 -0.04 3.68 4.07 2dxtA1 PRO 152 HD3 0.06 0.29 0.20 -0.04 3.65 4.16 2dxtA1 LEU 153 H -0.03 0.20 0.29 -0.55 8.37 8.28 2dxtA1 LEU 153 HA -0.08 0.09 0.36 -0.75 4.35 3.96 2dxtA1 LEU 153 HB2 -0.07 0.08 0.19 -0.04 1.64 1.81 2dxtA1 LEU 153 HB3 -0.05 -0.04 0.12 -0.04 1.64 1.63 2dxtA1 LEU 153 HG -0.08 -0.04 -0.13 -0.04 1.64 1.35 2dxtA1 LEU 153 HD13 -0.17 0.02 -0.11 -0.04 0.93 0.63 2dxtA1 LEU 153 HD23 -0.10 0.05 -0.02 -0.04 0.89 0.78 2dxtA1 LEU 154 H -0.01 0.11 -0.16 -0.55 8.37 7.76 2dxtA1 LEU 154 HA 0.03 0.08 0.41 -0.75 4.35 4.11 2dxtA1 LEU 154 HB2 -0.05 0.02 0.07 -0.04 1.64 1.63 2dxtA1 LEU 154 HB3 0.00 0.00 0.03 -0.04 1.64 1.63 2dxtA1 LEU 154 HG 0.05 0.02 -0.20 -0.04 1.64 1.47 2dxtA1 LEU 154 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 2dxtA1 LEU 154 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 2dxtA1 SER 155 H 0.06 0.17 -0.31 -0.55 8.46 7.84 2dxtA1 SER 155 HA 0.12 0.06 0.42 -0.75 4.49 4.33 2dxtA1 SER 155 HB2 0.20 0.18 0.11 -0.04 3.95 4.40 2dxtA1 SER 155 HB3 0.26 0.04 0.00 -0.04 3.93 4.20 2dxtA1 VAL 156 H 0.03 0.36 -0.24 -0.55 8.24 7.84 2dxtA1 VAL 156 HA 0.03 0.08 0.40 -0.75 4.13 3.89 2dxtA1 VAL 156 HB -0.10 0.11 0.10 -0.04 2.12 2.20 2dxtA1 VAL 156 HG13 -0.17 -0.01 -0.11 -0.04 0.97 0.63 2dxtA1 VAL 156 HG23 -0.51 0.05 -0.08 -0.04 0.95 0.37 2dxtA1 PHE 157 H 0.16 0.48 -0.13 -0.55 8.34 8.29 2dxtA1 PHE 157 HA -0.03 -0.01 0.32 -0.75 4.62 4.15 2dxtA1 PHE 157 HB2 -0.04 -0.00 0.06 -0.04 3.15 3.13 2dxtA1 PHE 157 HB3 -0.02 0.12 0.17 -0.04 3.06 3.29 2dxtA1 PHE 157 HD2 -0.01 0.03 -0.13 -0.04 7.28 7.12 2dxtA1 PHE 157 HE2 0.01 0.00 -0.12 -0.04 7.38 7.24 2dxtA1 PHE 157 HZ 0.02 0.00 -0.09 -0.04 7.32 7.21 2dxtA1 ARG 158 H 0.20 0.64 -0.11 -0.55 8.46 8.64 2dxtA1 ARG 158 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 2dxtA1 ARG 158 HB2 0.09 0.09 0.14 -0.04 1.90 2.18 2dxtA1 ARG 158 HB3 0.05 -0.02 -0.01 -0.04 1.80 1.78 2dxtA1 ARG 158 HG2 0.15 -0.03 0.01 -0.04 1.67 1.76 2dxtA1 ARG 158 HG3 0.20 0.11 0.06 -0.04 1.67 1.99 2dxtA1 ARG 158 HD2 0.07 -0.04 -0.05 -0.04 3.22 3.16 2dxtA1 ARG 158 HD3 0.06 0.02 -0.02 -0.04 3.22 3.23 2dxtA1 SER 159 H 0.08 0.55 -0.22 -0.55 8.46 8.33 2dxtA1 SER 159 HA 0.02 -0.00 0.40 -0.75 4.49 4.16 2dxtA1 SER 159 HB2 0.17 0.03 0.12 -0.04 3.95 4.22 2dxtA1 SER 159 HB3 0.20 0.10 0.21 -0.04 3.93 4.40 2dxtA1 LEU 160 H -0.04 0.69 -0.06 -0.55 8.37 8.41 2dxtA1 LEU 160 HA -0.04 0.04 0.37 -0.75 4.35 3.96 2dxtA1 LEU 160 HB2 -0.06 0.04 0.05 -0.04 1.64 1.64 2dxtA1 LEU 160 HB3 -0.16 0.06 0.08 -0.04 1.64 1.58 2dxtA1 LEU 160 HG -0.10 -0.05 -0.26 -0.04 1.64 1.18 2dxtA1 LEU 160 HD13 -0.04 -0.00 -0.19 -0.04 0.93 0.66 2dxtA1 LEU 160 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 2dxtA1 ILE 161 H -0.31 0.69 -0.11 -0.55 8.25 7.97 2dxtA1 ILE 161 HA -0.19 -0.04 0.36 -0.75 4.18 3.55 2dxtA1 ILE 161 HB -0.34 0.11 0.09 -0.04 1.89 1.72 2dxtA1 ILE 161 HG12 -1.11 0.24 0.04 -0.04 1.49 0.61 2dxtA1 ILE 161 HG13 -1.12 -0.04 -0.07 -0.04 1.21 -0.07 2dxtA1 ILE 161 HG23 -0.12 -0.04 -0.18 -0.04 0.93 0.55 2dxtA1 ILE 161 HD13 -0.29 -0.03 -0.12 -0.04 0.88 0.40 2dxtA1 THR 162 H -0.09 0.59 -0.19 -0.55 8.28 8.05 2dxtA1 THR 162 HA -0.03 -0.04 0.42 -0.75 4.39 3.99 2dxtA1 THR 162 HB -0.02 0.18 0.18 -0.04 4.32 4.63 2dxtA1 THR 162 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 2dxtA1 ASN 163 H -0.03 0.59 -0.10 -0.55 8.53 8.45 2dxtA1 ASN 163 HA 0.00 0.00 0.41 -0.75 4.76 4.42 2dxtA1 ASN 163 HB2 -0.01 0.12 0.18 -0.04 2.88 3.12 2dxtA1 ASN 163 HB3 0.00 -0.07 0.03 -0.04 2.79 2.70 2dxtA1 ASN 163 HD21 0.02 0.00 -0.22 -0.04 7.03 6.79 2dxtA1 ASN 163 HD22 0.02 0.01 -0.12 -0.04 7.74 7.61 2dxtA1 LEU 164 H -0.04 0.74 -0.07 -0.55 8.37 8.46 2dxtA1 LEU 164 HA -0.00 0.01 0.38 -0.75 4.35 3.98 2dxtA1 LEU 164 HB2 -0.07 0.10 0.10 -0.04 1.64 1.73 2dxtA1 LEU 164 HB3 -0.05 -0.10 -0.05 -0.04 1.64 1.40 2dxtA1 LEU 164 HG -0.06 0.19 0.02 -0.04 1.64 1.76 2dxtA1 LEU 164 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.62 2dxtA1 LEU 164 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.69 2dxtA1 ASP 165 H -0.01 0.68 -0.15 -0.55 8.40 8.38 2dxtA1 ASP 165 HA 0.09 -0.10 0.47 -0.75 4.63 4.34 2dxtA1 ASP 165 HB2 0.01 0.23 0.22 -0.04 2.71 3.12 2dxtA1 ASP 165 HB3 0.02 0.17 0.20 -0.04 2.70 3.04 2dxtA1 ARG 166 H 0.03 0.55 -0.13 -0.55 8.46 8.35 2dxtA1 ARG 166 HA 0.04 -0.01 0.43 -0.75 4.34 4.04 2dxtA1 ARG 166 HB2 0.02 0.05 0.13 -0.04 1.90 2.06 2dxtA1 ARG 166 HB3 0.02 0.14 0.17 -0.04 1.80 2.09 2dxtA1 ARG 166 HG2 0.02 -0.03 -0.20 -0.04 1.67 1.42 2dxtA1 ARG 166 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 2dxtA1 ARG 166 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 2dxtA1 ARG 166 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2dxtA1 LEU 167 H 0.05 0.64 -0.06 -0.55 8.37 8.45 2dxtA1 LEU 167 HA 0.07 0.01 0.38 -0.75 4.35 4.05 2dxtA1 LEU 167 HB2 0.05 0.10 0.16 -0.04 1.64 1.90 2dxtA1 LEU 167 HB3 0.06 -0.08 -0.01 -0.04 1.64 1.56 2dxtA1 LEU 167 HG 0.03 0.10 0.04 -0.04 1.64 1.77 2dxtA1 LEU 167 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.76 2dxtA1 LEU 167 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 2dxtA1 TYR 168 H 0.18 0.70 -0.13 -0.55 8.29 8.48 2dxtA1 TYR 168 HA 0.08 0.01 0.43 -0.75 4.56 4.32 2dxtA1 TYR 168 HB2 -0.01 0.05 0.09 -0.04 3.06 3.15 2dxtA1 TYR 168 HB3 0.02 0.05 0.16 -0.04 2.98 3.17 2dxtA1 TYR 168 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 2dxtA1 TYR 168 HE2 0.07 0.01 -0.06 -0.04 6.85 6.83 2dxtA1 LEU 169 H 0.10 0.62 -0.04 -0.55 8.37 8.50 2dxtA1 LEU 169 HA -0.13 0.01 0.42 -0.75 4.35 3.89 2dxtA1 LEU 169 HB2 0.03 0.15 0.21 -0.04 1.64 2.00 2dxtA1 LEU 169 HB3 -0.01 -0.01 -0.00 -0.04 1.64 1.58 2dxtA1 LEU 169 HG 0.03 -0.03 0.03 -0.04 1.64 1.64 2dxtA1 LEU 169 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2dxtA1 LEU 169 HD23 0.11 0.06 0.08 -0.04 0.89 1.10 2dxtA1 ASN 170 H 0.03 0.52 -0.21 -0.55 8.53 8.32 2dxtA1 ASN 170 HA -0.01 0.04 0.49 -0.75 4.76 4.52 2dxtA1 ASN 170 HB2 0.02 0.05 0.10 -0.04 2.88 3.01 2dxtA1 ASN 170 HB3 0.05 0.09 0.06 -0.04 2.79 2.96 2dxtA1 ASN 170 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.94 2dxtA1 ASN 170 HD22 0.05 0.02 -0.10 -0.04 7.74 7.67 2dxtA1 PHE 171 H 0.14 0.45 -0.27 -0.55 8.34 8.11 2dxtA1 PHE 171 HA -0.02 0.01 0.23 -0.75 4.62 4.09 2dxtA1 PHE 171 HB2 0.03 0.01 0.07 -0.04 3.15 3.22 2dxtA1 PHE 171 HB3 -0.06 0.15 0.17 -0.04 3.06 3.27 2dxtA1 PHE 171 HD2 -0.01 -0.01 -0.09 -0.04 7.28 7.13 2dxtA1 PHE 171 HE2 0.06 0.01 -0.09 -0.04 7.38 7.33 2dxtA1 PHE 171 HZ 0.04 0.10 -0.18 -0.04 7.32 7.24 2dxtA1 LEU 172 H -0.12 0.43 -0.26 -0.55 8.37 7.88 2dxtA1 LEU 172 HA -0.29 0.02 0.35 -0.75 4.35 3.67 2dxtA1 LEU 172 HB2 -0.17 0.15 0.09 -0.04 1.64 1.67 2dxtA1 LEU 172 HB3 -0.15 -0.02 0.06 -0.04 1.64 1.49 2dxtA1 LEU 172 HG -0.60 0.22 0.06 -0.04 1.64 1.28 2dxtA1 LEU 172 HD13 -0.26 -0.02 -0.00 -0.04 0.93 0.61 2dxtA1 LEU 172 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.68 2dxtA1 LYS 173 H -0.11 0.19 -0.47 -0.55 8.42 7.48 2dxtA1 LYS 173 HA -0.09 0.08 0.63 -0.75 4.32 4.19 2dxtA1 LYS 173 HB2 -0.05 0.03 0.17 -0.04 1.87 1.97 2dxtA1 LYS 173 HB3 -0.05 -0.07 0.05 -0.04 1.79 1.68 2dxtA1 LYS 173 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.33 2dxtA1 LYS 173 HG3 -0.06 0.33 0.15 -0.04 1.46 1.83 2dxtA1 LYS 173 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 2dxtA1 LYS 173 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 2dxtA1 LYS 173 HE2 -0.02 -0.04 0.07 -0.04 2.99 2.96 2dxtA1 LYS 173 HE3 -0.03 0.01 0.06 -0.04 2.99 3.00 2dxtA1 ASN 174 H -0.09 0.85 0.08 -0.55 8.53 8.83 2dxtA1 ASN 174 HA -0.09 0.18 0.90 -0.75 4.76 5.00 2dxtA1 ASN 174 HB2 -0.03 -0.01 0.24 -0.04 2.88 3.04 2dxtA1 ASN 174 HB3 -0.04 -0.12 0.14 -0.04 2.79 2.73 2dxtA1 ASN 174 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.94 2dxtA1 ASN 174 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 2dxtA1 PRO 175 HA -0.34 0.06 0.48 -0.51 4.44 4.12 2dxtA1 PRO 175 HB2 -0.23 -0.04 0.04 -0.04 2.28 2.01 2dxtA1 PRO 175 HB3 -0.76 0.13 0.09 -0.04 2.02 1.45 2dxtA1 PRO 175 HG2 -0.14 -0.06 0.01 -0.04 2.03 1.80 2dxtA1 PRO 175 HG3 -0.20 0.03 0.04 -0.04 2.03 1.86 2dxtA1 PRO 175 HD2 -0.14 0.09 0.15 -0.04 3.68 3.74 2dxtA1 PRO 175 HD3 -0.27 0.33 -0.20 -0.04 3.65 3.47 2dxtA1 MET 176 H -0.05 0.09 -0.46 -0.55 8.47 7.50 2dxtA1 MET 176 HA 0.02 0.19 0.70 -0.75 4.52 4.67 2dxtA1 MET 176 HB2 -0.03 0.01 0.00 -0.04 2.15 2.10 2dxtA1 MET 176 HB3 -0.02 -0.01 0.04 -0.04 2.03 2.00 2dxtA1 MET 176 HG2 -0.07 -0.01 -0.03 -0.04 2.63 2.48 2dxtA1 MET 176 HG3 -0.06 0.01 0.00 -0.04 2.56 2.48 2dxtA1 MET 176 HE3 -0.09 -0.01 0.08 -0.04 2.10 2.04 2dxtA1 ASP 177 H 0.01 0.40 -0.08 -0.55 8.40 8.18 2dxtA1 ASP 177 HA 0.01 0.03 0.36 -0.75 4.63 4.28 2dxtA1 ASP 177 HB2 0.04 0.21 0.10 -0.04 2.71 3.02 2dxtA1 ASP 177 HB3 0.03 -0.02 -0.04 -0.04 2.70 2.63 2dxtA1 ILE 178 H 0.13 0.25 -0.34 -0.55 8.25 7.74 2dxtA1 ILE 178 HA 0.06 0.04 0.31 -0.75 4.18 3.84 2dxtA1 ILE 178 HB 0.20 0.04 -0.00 -0.04 1.89 2.08 2dxtA1 ILE 178 HG12 0.14 0.00 -0.23 -0.04 1.49 1.36 2dxtA1 ILE 178 HG13 0.09 -0.04 -0.20 -0.04 1.21 1.02 2dxtA1 ILE 178 HG23 0.25 0.06 -0.12 -0.04 0.93 1.08 2dxtA1 ILE 178 HD13 0.06 0.02 -0.09 -0.04 0.88 0.83 2dxtA1 LEU 179 H 0.05 0.38 -0.39 -0.55 8.37 7.87 2dxtA1 LEU 179 HA -0.14 0.02 0.36 -0.75 4.35 3.84 2dxtA1 LEU 179 HB2 0.00 0.19 0.11 -0.04 1.64 1.90 2dxtA1 LEU 179 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 2dxtA1 LEU 179 HG 0.09 0.03 0.05 -0.04 1.64 1.77 2dxtA1 LEU 179 HD13 0.03 0.03 -0.01 -0.04 0.93 0.94 2dxtA1 LEU 179 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.84 2dxtA1 ASN 180 H -0.01 0.35 -0.19 -0.55 8.53 8.14 2dxtA1 ASN 180 HA -0.02 0.04 0.46 -0.75 4.76 4.49 2dxtA1 ASN 180 HB2 -0.00 0.14 0.12 -0.04 2.88 3.10 2dxtA1 ASN 180 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 2dxtA1 ASN 180 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.91 2dxtA1 ASN 180 HD22 -0.00 0.03 0.06 -0.04 7.74 7.79 2dxtA1 LEU 181 H -0.01 0.32 -0.18 -0.55 8.37 7.95 2dxtA1 LEU 181 HA -0.01 0.05 0.40 -0.75 4.35 4.04 2dxtA1 LEU 181 HB2 0.00 0.11 0.08 -0.04 1.64 1.78 2dxtA1 LEU 181 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 2dxtA1 LEU 181 HG 0.01 0.10 0.00 -0.04 1.64 1.71 2dxtA1 LEU 181 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2dxtA1 LEU 181 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 2dxtA1 VAL 182 H -0.08 0.44 -0.24 -0.55 8.24 7.81 2dxtA1 VAL 182 HA -0.07 0.03 0.37 -0.75 4.13 3.71 2dxtA1 VAL 182 HB -0.30 0.12 0.14 -0.04 2.12 2.03 2dxtA1 VAL 182 HG13 -0.31 -0.02 -0.17 -0.04 0.97 0.43 2dxtA1 VAL 182 HG23 -0.41 0.05 -0.01 -0.04 0.95 0.54 2dxtA1 ARG 183 H -0.07 0.55 -0.09 -0.55 8.46 8.30 2dxtA1 ARG 183 HA -0.03 -0.04 0.37 -0.75 4.34 3.89 2dxtA1 ARG 183 HB2 -0.03 0.12 0.20 -0.04 1.90 2.15 2dxtA1 ARG 183 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.75 2dxtA1 ARG 183 HG2 -0.04 -0.15 0.10 -0.04 1.67 1.54 2dxtA1 ARG 183 HG3 -0.05 0.31 0.11 -0.04 1.67 2.00 2dxtA1 ARG 183 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.15 2dxtA1 ARG 183 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.19 2dxtA1 ASP 184 H -0.02 0.47 -0.25 -0.55 8.40 8.05 2dxtA1 ASP 184 HA -0.01 0.03 0.41 -0.75 4.63 4.31 2dxtA1 ASP 184 HB2 -0.01 0.08 0.06 -0.04 2.71 2.80 2dxtA1 ASP 184 HB3 -0.01 -0.05 0.08 -0.04 2.70 2.68 2dxtA1 ASN 185 H -0.01 0.34 -0.48 -0.55 8.53 7.83 2dxtA1 ASN 185 HA -0.01 0.21 0.98 -0.75 4.76 5.18 2dxtA1 ASN 185 HB2 -0.00 0.05 0.08 -0.04 2.88 2.96 2dxtA1 ASN 185 HB3 -0.00 -0.07 0.21 -0.04 2.79 2.88 2dxtA1 ASN 185 HD21 -0.00 -0.10 -0.06 -0.04 7.03 6.82 2dxtA1 ASN 185 HD22 -0.01 0.49 0.06 -0.04 7.74 8.24 2dxtA1 MET 186 H 0.00 0.35 -0.07 -0.55 8.47 8.20 2dxtA1 MET 186 HA 0.03 0.01 1.12 -0.75 4.52 4.93 2dxtA1 MET 186 HB2 0.10 -0.04 0.04 -0.04 2.15 2.21 2dxtA1 MET 186 HB3 0.03 0.05 -0.04 -0.04 2.03 2.03 2dxtA1 MET 186 HG2 0.01 0.21 0.07 -0.04 2.63 2.88 2dxtA1 MET 186 HG3 0.04 -0.01 -0.44 -0.04 2.56 2.12 2dxtA1 MET 186 HE3 0.17 -0.00 -0.12 -0.04 2.10 2.12 2dxtA1 ILE 187 H 0.08 0.59 0.25 -0.55 8.25 8.62 2dxtA1 ILE 187 HA -0.01 0.09 0.60 -0.75 4.18 4.11 2dxtA1 ILE 187 HB 0.18 -0.05 0.17 -0.04 1.89 2.15 2dxtA1 ILE 187 HG12 -0.24 0.02 -0.08 -0.04 1.49 1.15 2dxtA1 ILE 187 HG13 -0.08 0.04 -0.17 -0.04 1.21 0.97 2dxtA1 ILE 187 HG23 -0.16 -0.02 -0.13 -0.04 0.93 0.58 2dxtA1 ILE 187 HD13 -0.53 -0.03 -0.13 -0.04 0.88 0.15 2dxtA1 LEU 188 H 0.04 0.28 0.24 -0.55 8.37 8.38 2dxtA1 LEU 188 HA 0.09 0.11 0.82 -0.75 4.35 4.62 2dxtA1 LEU 188 HB2 0.02 0.03 -0.01 -0.04 1.64 1.64 2dxtA1 LEU 188 HB3 0.03 0.08 0.07 -0.04 1.64 1.77 2dxtA1 LEU 188 HG 0.04 -0.02 -0.67 -0.04 1.64 0.94 2dxtA1 LEU 188 HD13 0.00 0.04 -0.05 -0.04 0.93 0.89 2dxtA1 LEU 188 HD23 0.01 -0.02 -0.32 -0.04 0.89 0.51 2dxtA1 GLY 189 H 0.05 0.80 0.32 -0.55 8.43 9.05 2dxtA1 GLY 189 HA2 0.03 -0.01 0.33 -0.51 4.01 3.85 2dxtA1 GLY 189 HA3 0.03 0.09 0.52 -0.51 4.01 4.15 2dxtA1 VAL 190 H 0.11 0.13 -0.16 -0.55 8.24 7.76 2dxtA1 VAL 190 HA 0.07 0.21 0.91 -0.75 4.13 4.56 2dxtA1 VAL 190 HB 0.11 -0.05 0.08 -0.04 2.12 2.22 2dxtA1 VAL 190 HG13 0.08 0.05 -0.20 -0.04 0.97 0.86 2dxtA1 VAL 190 HG23 0.25 0.00 -0.24 -0.04 0.95 0.91 2dxtA1 ARG 191 H 0.09 0.12 0.16 -0.55 8.46 8.28 2dxtA1 ARG 191 HA 0.08 0.22 0.62 -0.75 4.34 4.51 2dxtA1 ARG 191 HB2 0.07 -0.07 0.14 -0.04 1.90 1.99 2dxtA1 ARG 191 HB3 0.06 0.03 0.02 -0.04 1.80 1.88 2dxtA1 ARG 191 HG2 0.05 0.00 -0.10 -0.04 1.67 1.57 2dxtA1 ARG 191 HG3 0.05 -0.00 0.03 -0.04 1.67 1.70 2dxtA1 ARG 191 HD2 0.03 0.03 -0.01 -0.04 3.22 3.22 2dxtA1 ARG 191 HD3 0.03 0.00 0.01 -0.04 3.22 3.23 2dxtA1 VAL 192 H 0.06 0.67 0.48 -0.55 8.24 8.90 2dxtA1 VAL 192 HA 0.03 0.19 0.98 -0.75 4.13 4.58 2dxtA1 VAL 192 HB -0.16 0.02 0.02 -0.04 2.12 1.95 2dxtA1 VAL 192 HG13 0.09 0.01 -0.26 -0.04 0.97 0.77 2dxtA1 VAL 192 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.72 2dxtA1 LYS 193 H -0.09 0.72 0.39 -0.55 8.42 8.88 2dxtA1 LYS 193 HA -0.11 0.23 1.10 -0.75 4.32 4.78 2dxtA1 LYS 193 HB2 -0.03 -0.03 -0.09 -0.04 1.87 1.68 2dxtA1 LYS 193 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 2dxtA1 LYS 193 HG2 -0.11 0.05 -0.30 -0.04 1.46 1.06 2dxtA1 LYS 193 HG3 -0.07 -0.04 -0.12 -0.04 1.46 1.19 2dxtA1 LYS 193 HD2 -0.03 0.00 -0.12 -0.04 1.69 1.50 2dxtA1 LYS 193 HD3 -0.03 -0.01 -0.13 -0.04 1.68 1.47 2dxtA1 LYS 193 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.80 2dxtA1 LYS 193 HE3 -0.01 0.01 -0.12 -0.04 2.99 2.83 2dxtA1 ILE 194 H -0.47 0.61 0.32 -0.55 8.25 8.16 2dxtA1 ILE 194 HA -0.16 0.24 0.96 -0.75 4.18 4.46 2dxtA1 ILE 194 HB -1.46 -0.06 0.10 -0.04 1.89 0.43 2dxtA1 ILE 194 HG12 -0.40 -0.00 -0.21 -0.04 1.49 0.84 2dxtA1 ILE 194 HG13 -0.21 -0.03 -0.17 -0.04 1.21 0.76 2dxtA1 ILE 194 HG23 -0.11 -0.00 -0.24 -0.04 0.93 0.54 2dxtA1 ILE 194 HD13 -0.03 0.03 -0.23 -0.04 0.88 0.61 2dxtA1 LEU 195 H -0.08 0.79 0.33 -0.55 8.37 8.86 2dxtA1 LEU 195 HA -0.09 0.19 1.06 -0.75 4.35 4.76 2dxtA1 LEU 195 HB2 -0.04 -0.04 0.27 -0.04 1.64 1.80 2dxtA1 LEU 195 HB3 -0.04 0.04 0.08 -0.04 1.64 1.67 2dxtA1 LEU 195 HG -0.06 0.00 -0.24 -0.04 1.64 1.30 2dxtA1 LEU 195 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.81 2dxtA1 LEU 195 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 2dxtA1 GLY 196 H -0.04 0.63 0.12 -0.55 8.43 8.59 2dxtA1 GLY 196 HA2 -0.03 0.25 0.79 -0.51 4.01 4.50 2dxtA1 GLY 196 HA3 -0.01 -0.07 0.33 -0.51 4.01 3.76 2dxtA1 ASP 197 H 0.02 0.13 0.07 -0.55 8.40 8.07 2dxtA1 ASP 197 HA 0.01 0.08 0.60 -0.75 4.63 4.56 2dxtA1 ASP 197 HB2 0.01 -0.01 0.16 -0.04 2.71 2.84 2dxtA1 ASP 197 HB3 0.03 -0.01 0.25 -0.04 2.70 2.92 2dxtA1 GLY 198 H 0.01 0.39 0.21 -0.55 8.43 8.50 2dxtA1 GLY 198 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 2dxtA1 GLY 198 HA3 0.05 0.16 0.78 -0.51 4.01 4.48 2dxtA1 SER 199 H 0.06 0.25 0.22 -0.55 8.46 8.44 2dxtA1 SER 199 HA -0.09 0.25 0.68 -0.75 4.49 4.58 2dxtA1 SER 199 HB2 -0.09 0.06 0.12 -0.04 3.95 4.00 2dxtA1 SER 199 HB3 -0.04 0.03 -0.14 -0.04 3.93 3.74 2dxtA1 PHE 200 H -0.38 0.44 0.33 -0.55 8.34 8.19 2dxtA1 PHE 200 HA 0.00 0.07 0.57 -0.75 4.62 4.51 2dxtA1 PHE 200 HB2 -0.00 -0.00 0.11 -0.04 3.15 3.22 2dxtA1 PHE 200 HB3 0.00 0.13 -0.10 -0.04 3.06 3.05 2dxtA1 PHE 200 HD2 -0.00 0.06 -0.40 -0.04 7.28 6.89 2dxtA1 PHE 200 HE2 -0.01 0.01 -0.21 -0.04 7.38 7.12 2dxtA1 PHE 200 HZ -0.01 -0.01 -0.20 -0.04 7.32 7.06 2dxtA1 GLU 201 H 0.18 0.16 0.23 -0.55 8.60 8.62 2dxtA1 GLU 201 HA 0.04 0.36 1.18 -0.75 4.29 5.12 2dxtA1 GLU 201 HB2 0.06 -0.06 0.09 -0.04 2.09 2.14 2dxtA1 GLU 201 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 2dxtA1 GLU 201 HG2 0.00 0.08 -0.06 -0.04 2.34 2.33 2dxtA1 GLU 201 HG3 0.02 -0.09 -0.22 -0.04 2.34 2.01 2dxtA1 GLY 202 H 0.07 0.54 0.38 -0.55 8.43 8.88 2dxtA1 GLY 202 HA2 0.06 0.00 0.43 -0.51 4.01 4.00 2dxtA1 GLY 202 HA3 0.10 0.08 0.24 -0.51 4.01 3.91 2dxtA1 ILE 203 H 0.04 0.58 0.26 -0.55 8.25 8.59 2dxtA1 ILE 203 HA 0.06 0.19 0.61 -0.75 4.18 4.28 2dxtA1 ILE 203 HB 0.02 -0.02 0.12 -0.04 1.89 1.97 2dxtA1 ILE 203 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.43 2dxtA1 ILE 203 HG13 0.03 0.05 -0.05 -0.04 1.21 1.19 2dxtA1 ILE 203 HG23 0.03 0.01 -0.35 -0.04 0.93 0.58 2dxtA1 ILE 203 HD13 0.04 0.02 -0.26 -0.04 0.88 0.64 2dxtA1 ALA 204 H 0.07 0.61 0.26 -0.55 8.40 8.79 2dxtA1 ALA 204 HA -0.02 0.11 0.61 -0.75 4.34 4.29 2dxtA1 ALA 204 HB3 0.05 -0.01 0.14 -0.04 1.41 1.54 2dxtA1 GLU 205 H -0.03 0.65 0.43 -0.55 8.60 9.10 2dxtA1 GLU 205 HA 0.00 0.04 0.60 -0.75 4.29 4.18 2dxtA1 GLU 205 HB2 -0.02 0.02 0.08 -0.04 2.09 2.12 2dxtA1 GLU 205 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 2dxtA1 GLU 205 HG2 -0.00 0.12 0.02 -0.04 2.34 2.43 2dxtA1 GLU 205 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.20 2dxtA1 ASP 206 H -0.06 0.32 0.27 -0.55 8.40 8.38 2dxtA1 ASP 206 HA -0.03 0.12 0.35 -0.75 4.63 4.32 2dxtA1 ASP 206 HB2 -0.01 0.30 0.01 -0.04 2.71 2.97 2dxtA1 ASP 206 HB3 -0.02 -0.10 -0.22 -0.04 2.70 2.32 2dxtA1 ILE 207 H -0.03 0.27 0.18 -0.55 8.25 8.13 2dxtA1 ILE 207 HA -0.07 0.31 0.97 -0.75 4.18 4.64 2dxtA1 ILE 207 HB 0.09 -0.04 -0.10 -0.04 1.89 1.80 2dxtA1 ILE 207 HG12 -0.04 -0.04 0.05 -0.04 1.49 1.43 2dxtA1 ILE 207 HG13 -0.02 0.01 0.02 -0.04 1.21 1.18 2dxtA1 ILE 207 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 2dxtA1 ILE 207 HD13 -0.16 0.04 0.00 -0.04 0.88 0.73 2dxtA1 ASP 208 H 0.07 0.42 0.13 -0.55 8.40 8.48 2dxtA1 ASP 208 HA 0.05 0.26 0.71 -0.75 4.63 4.90 2dxtA1 ASP 208 HB2 0.11 -0.07 0.17 -0.04 2.71 2.89 2dxtA1 ASP 208 HB3 0.06 0.09 0.00 -0.04 2.70 2.82 2dxtA1 ASP 209 H 0.12 0.18 0.13 -0.55 8.40 8.28 2dxtA1 ASP 209 HA 0.00 0.15 0.39 -0.75 4.63 4.43 2dxtA1 ASP 209 HB2 -0.11 0.05 0.12 -0.04 2.71 2.73 2dxtA1 ASP 209 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 2dxtA1 PHE 210 H 0.33 -0.07 -0.49 -0.55 8.34 7.56 2dxtA1 PHE 210 HA 0.12 0.30 0.86 -0.75 4.62 5.14 2dxtA1 PHE 210 HB2 0.10 -0.11 -0.03 -0.04 3.15 3.07 2dxtA1 PHE 210 HB3 0.12 0.05 0.07 -0.04 3.06 3.26 2dxtA1 PHE 210 HD2 0.07 -0.03 -0.03 -0.04 7.28 7.24 2dxtA1 PHE 210 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.33 2dxtA1 PHE 210 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 2dxtA1 GLY 211 H 0.22 0.52 -0.24 -0.55 8.43 8.38 2dxtA1 GLY 211 HA2 0.31 0.07 0.25 -0.51 4.01 4.13 2dxtA1 GLY 211 HA3 0.61 0.12 0.40 -0.51 4.01 4.64 2dxtA1 ARG 212 H 0.30 -0.13 -0.38 -0.55 8.46 7.70 2dxtA1 ARG 212 HA 0.42 0.24 0.56 -0.75 4.34 4.81 2dxtA1 ARG 212 HB2 0.13 -0.18 -0.04 -0.04 1.90 1.77 2dxtA1 ARG 212 HB3 0.08 0.03 -0.20 -0.04 1.80 1.66 2dxtA1 ARG 212 HG2 0.22 0.07 -0.21 -0.04 1.67 1.72 2dxtA1 ARG 212 HG3 0.24 -0.02 -0.17 -0.04 1.67 1.68 2dxtA1 ARG 212 HD2 0.05 0.03 -0.29 -0.04 3.22 2.96 2dxtA1 ARG 212 HD3 0.02 0.03 -0.14 -0.04 3.22 3.08 2dxtA1 LEU 213 H -0.49 0.40 0.29 -0.55 8.37 8.02 2dxtA1 LEU 213 HA -0.56 0.18 0.70 -0.75 4.35 3.92 2dxtA1 LEU 213 HB2 -3.06 0.03 0.07 -0.04 1.64 -1.36 2dxtA1 LEU 213 HB3 -1.21 -0.09 0.10 -0.04 1.64 0.41 2dxtA1 LEU 213 HG -0.39 0.01 -0.33 -0.04 1.64 0.89 2dxtA1 LEU 213 HD13 -0.43 0.04 -0.03 -0.04 0.93 0.46 2dxtA1 LEU 213 HD23 -0.38 -0.01 -0.12 -0.04 0.89 0.34 2dxtA1 ILE 214 H -0.19 0.84 0.41 -0.55 8.25 8.77 2dxtA1 ILE 214 HA -0.08 0.22 0.85 -0.75 4.18 4.41 2dxtA1 ILE 214 HB -0.06 -0.10 0.12 -0.04 1.89 1.81 2dxtA1 ILE 214 HG12 -0.05 0.07 -0.20 -0.04 1.49 1.27 2dxtA1 ILE 214 HG13 -0.02 -0.01 -0.22 -0.04 1.21 0.92 2dxtA1 ILE 214 HG23 -0.03 0.00 -0.18 -0.04 0.93 0.68 2dxtA1 ILE 214 HD13 -0.02 -0.01 -0.20 -0.04 0.88 0.61 2dxtA1 ILE 215 H -0.04 0.66 0.33 -0.55 8.25 8.65 2dxtA1 ILE 215 HA -0.00 0.32 1.02 -0.75 4.18 4.77 2dxtA1 ILE 215 HB 0.12 -0.05 -0.04 -0.04 1.89 1.88 2dxtA1 ILE 215 HG12 -0.04 0.02 -0.39 -0.04 1.49 1.04 2dxtA1 ILE 215 HG13 0.15 -0.01 -0.26 -0.04 1.21 1.04 2dxtA1 ILE 215 HG23 0.16 -0.00 -0.50 -0.04 0.93 0.55 2dxtA1 ILE 215 HD13 -0.05 0.04 -0.30 -0.04 0.88 0.53 2dxtA1 ARG 216 H 0.01 0.55 0.25 -0.55 8.46 8.72 2dxtA1 ARG 216 HA -0.02 0.27 0.93 -0.75 4.34 4.77 2dxtA1 ARG 216 HB2 -0.01 -0.00 0.01 -0.04 1.90 1.86 2dxtA1 ARG 216 HB3 0.01 -0.07 0.20 -0.04 1.80 1.90 2dxtA1 ARG 216 HG2 0.00 0.06 -0.30 -0.04 1.67 1.39 2dxtA1 ARG 216 HG3 -0.01 0.10 -0.07 -0.04 1.67 1.65 2dxtA1 ARG 216 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2dxtA1 ARG 216 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 2dxtA1 LEU 217 H -0.03 0.74 0.20 -0.55 8.37 8.72 2dxtA1 LEU 217 HA 0.04 0.17 0.79 -0.75 4.35 4.60 2dxtA1 LEU 217 HB2 -0.04 -0.02 0.14 -0.04 1.64 1.68 2dxtA1 LEU 217 HB3 -0.00 -0.11 0.15 -0.04 1.64 1.64 2dxtA1 LEU 217 HG 0.06 0.30 0.06 -0.04 1.64 2.02 2dxtA1 LEU 217 HD13 -0.21 -0.03 -0.22 -0.04 0.93 0.42 2dxtA1 LEU 217 HD23 -0.17 -0.02 -0.02 -0.04 0.89 0.64 2dxtA1 ASP 218 H 0.03 0.21 0.21 -0.55 8.40 8.30 2dxtA1 ASP 218 HA 0.01 0.11 0.34 -0.75 4.63 4.34 2dxtA1 ASP 218 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 2dxtA1 ASP 218 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 2dxtA1 SER 219 H -0.00 0.01 -0.32 -0.55 8.46 7.60 2dxtA1 SER 219 HA -0.00 0.15 0.62 -0.75 4.49 4.50 2dxtA1 SER 219 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 2dxtA1 SER 219 HB3 -0.01 0.00 0.08 -0.04 3.93 3.97 2dxtA1 GLY 220 H -0.01 0.74 -0.27 -0.55 8.43 8.34 2dxtA1 GLY 220 HA2 -0.01 0.04 0.26 -0.51 4.01 3.78 2dxtA1 GLY 220 HA3 -0.01 0.17 0.77 -0.51 4.01 4.43 2dxtA1 GLU 221 H -0.03 -0.05 -0.28 -0.55 8.60 7.69 2dxtA1 GLU 221 HA -0.04 0.08 0.48 -0.75 4.29 4.05 2dxtA1 GLU 221 HB2 -0.05 0.04 0.04 -0.04 2.09 2.08 2dxtA1 GLU 221 HB3 -0.07 -0.12 0.06 -0.04 1.99 1.82 2dxtA1 GLU 221 HG2 -0.13 -0.04 -0.54 -0.04 2.34 1.59 2dxtA1 GLU 221 HG3 -0.08 0.06 -0.04 -0.04 2.34 2.23 2dxtA1 VAL 222 H -0.05 0.16 0.21 -0.55 8.24 8.00 2dxtA1 VAL 222 HA -0.06 0.32 1.08 -0.75 4.13 4.72 2dxtA1 VAL 222 HB -0.04 -0.06 0.13 -0.04 2.12 2.12 2dxtA1 VAL 222 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 2dxtA1 VAL 222 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.87 2dxtA1 LYS 223 H -0.10 0.63 0.32 -0.55 8.42 8.72 2dxtA1 LYS 223 HA -0.12 0.17 0.92 -0.75 4.32 4.54 2dxtA1 LYS 223 HB2 -0.35 -0.01 -0.01 -0.04 1.87 1.46 2dxtA1 LYS 223 HB3 -0.23 0.02 -0.11 -0.04 1.79 1.43 2dxtA1 LYS 223 HG2 -0.25 0.07 -0.09 -0.04 1.46 1.15 2dxtA1 LYS 223 HG3 -0.41 -0.04 -0.26 -0.04 1.46 0.70 2dxtA1 LYS 223 HD2 -1.79 -0.02 -0.13 -0.04 1.69 -0.30 2dxtA1 LYS 223 HD3 -0.43 0.02 -0.09 -0.04 1.68 1.15 2dxtA1 LYS 223 HE2 -0.41 -0.04 -0.09 -0.04 2.99 2.41 2dxtA1 LYS 223 HE3 -0.33 0.02 -0.08 -0.04 2.99 2.56 2dxtA1 LYS 224 H -0.04 0.21 0.10 -0.55 8.42 8.14 2dxtA1 LYS 224 HA -0.04 0.27 0.84 -0.75 4.32 4.63 2dxtA1 LYS 224 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.90 2dxtA1 LYS 224 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.63 2dxtA1 LYS 224 HG2 -0.02 0.04 -0.20 -0.04 1.46 1.24 2dxtA1 LYS 224 HG3 -0.03 -0.01 -0.23 -0.04 1.46 1.15 2dxtA1 LYS 224 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 2dxtA1 LYS 224 HD3 0.00 -0.05 -0.08 -0.04 1.68 1.51 2dxtA1 LYS 224 HE2 -0.00 -0.00 -0.10 -0.04 2.99 2.85 2dxtA1 LYS 224 HE3 -0.02 0.04 -0.08 -0.04 2.99 2.89 2dxtA1 VAL 225 H -0.08 0.75 0.18 -0.55 8.24 8.54 2dxtA1 VAL 225 HA 0.13 0.18 0.86 -0.75 4.13 4.55 2dxtA1 VAL 225 HB -0.33 -0.07 0.05 -0.04 2.12 1.72 2dxtA1 VAL 225 HG13 0.34 -0.00 -0.33 -0.04 0.97 0.94 2dxtA1 VAL 225 HG23 0.15 0.04 -0.21 -0.04 0.95 0.89 2dxtA1 ILE 226 H 0.21 0.27 0.10 -0.55 8.25 8.29 2dxtA1 ILE 226 HA 0.40 0.12 0.71 -0.75 4.18 4.65 2dxtA1 ILE 226 HB 0.14 0.01 0.11 -0.04 1.89 2.11 2dxtA1 ILE 226 HG12 0.15 0.04 -0.07 -0.04 1.49 1.57 2dxtA1 ILE 226 HG13 0.12 -0.01 -0.18 -0.04 1.21 1.10 2dxtA1 ILE 226 HG23 0.12 -0.00 -0.11 -0.04 0.93 0.90 2dxtA1 ILE 226 HD13 0.04 0.01 -0.03 -0.04 0.88 0.86 2dxtA1 TYR 227 H 0.47 0.18 0.04 -0.55 8.29 8.43 2dxtA1 TYR 227 HA 0.25 0.04 0.20 -0.75 4.56 4.29 2dxtA1 TYR 227 HB2 -0.95 0.00 0.13 -0.04 3.06 2.20 2dxtA1 TYR 227 HB3 -0.29 -0.07 0.17 -0.04 2.98 2.75 2dxtA1 TYR 227 HD2 -0.08 -0.07 -0.02 -0.04 7.15 6.94 2dxtA1 TYR 227 HE2 -0.05 -0.11 0.04 -0.04 6.85 6.69 2dxtA1 GLY 228 H 0.05 0.04 -0.02 -0.55 8.43 7.95 2dxtA1 GLY 228 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 2dxtA1 GLY 228 HA3 -0.03 0.01 0.35 -0.51 4.01 3.82 2dxtA1 ASP 229 H -0.08 0.09 0.17 -0.55 8.40 8.03 2dxtA1 ASP 229 HA -0.20 0.15 0.80 -0.75 4.63 4.63 2dxtA1 ASP 229 HB2 -0.06 -0.02 0.22 -0.04 2.71 2.81 2dxtA1 ASP 229 HB3 -0.08 0.02 0.21 -0.04 2.70 2.80 2dxtA1 VAL 230 H -0.46 0.41 -0.25 -0.55 8.24 7.39 2dxtA1 VAL 230 HA -0.10 0.35 1.11 -0.75 4.13 4.73 2dxtA1 VAL 230 HB -0.00 -0.08 -0.14 -0.04 2.12 1.86 2dxtA1 VAL 230 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 2dxtA1 VAL 230 HG23 0.12 0.08 -0.15 -0.04 0.95 0.95 2dxtA1 SER 231 H -0.04 0.57 0.35 -0.55 8.46 8.79 2dxtA1 SER 231 HA 0.09 0.17 0.98 -0.75 4.49 4.97 2dxtA1 SER 231 HB2 0.04 0.03 0.03 -0.04 3.95 4.01 2dxtA1 SER 231 HB3 -0.01 0.02 -0.04 -0.04 3.93 3.86 2dxtA1 LEU 232 H 0.20 0.21 0.18 -0.55 8.37 8.41 2dxtA1 LEU 232 HA -0.01 0.27 1.01 -0.75 4.35 4.87 2dxtA1 LEU 232 HB2 0.26 -0.03 -0.02 -0.04 1.64 1.81 2dxtA1 LEU 232 HB3 0.09 0.06 0.15 -0.04 1.64 1.89 2dxtA1 LEU 232 HG -0.16 -0.01 -0.07 -0.04 1.64 1.35 2dxtA1 LEU 232 HD13 0.09 0.01 -0.06 -0.04 0.93 0.93 2dxtA1 LEU 232 HD23 -0.74 -0.01 -0.40 -0.04 0.89 -0.30 2dxtA1 ARG 233 H -0.11 0.64 0.38 -0.55 8.46 8.82 2dxtA1 ARG 233 HA -0.06 0.18 0.98 -0.75 4.34 4.69 2dxtA1 ARG 233 HB2 -0.03 -0.07 0.08 -0.04 1.90 1.84 2dxtA1 ARG 233 HB3 0.01 0.10 0.01 -0.04 1.80 1.88 2dxtA1 ARG 233 HG2 -0.02 -0.02 -0.34 -0.04 1.67 1.25 2dxtA1 ARG 233 HG3 -0.00 -0.02 -0.08 -0.04 1.67 1.53 2dxtA1 ARG 233 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 2dxtA1 ARG 233 HD3 0.03 0.13 -0.03 -0.04 3.22 3.31 2dxtA1 PHE 234 H 0.13 0.18 0.17 -0.55 8.34 8.27 2dxtA1 PHE 234 HA 0.06 0.17 0.82 -0.75 4.62 4.92 2dxtA1 PHE 234 HB2 0.09 0.03 0.12 -0.04 3.15 3.35 2dxtA1 PHE 234 HB3 0.03 -0.01 0.04 -0.04 3.06 3.07 2dxtA1 PHE 234 HD2 0.19 0.08 -0.01 -0.04 7.28 7.50 2dxtA1 PHE 234 HE2 0.13 0.02 -0.08 -0.04 7.38 7.41 2dxtA1 PHE 234 HZ 0.10 -0.00 0.02 -0.04 7.32 7.40 2dxtA1 LEU 235 H 0.18 0.41 0.11 -0.55 8.37 8.52 2dxtA1 LEU 235 HA 0.05 0.22 0.58 -0.75 4.35 4.44 2dxtA1 LEU 235 HB2 0.06 -0.00 0.03 -0.04 1.64 1.68 2dxtA1 LEU 235 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 2dxtA1 LEU 235 HG 0.05 0.02 -0.35 -0.04 1.64 1.32 2dxtA1 LEU 235 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 2dxtA1 LEU 235 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68