============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 14 1.040 -24.508 -19.362 29.246 -99.200 -91.000 TRP6 14 1.020 -24.181 -17.219 28.339 -99.200 -91.000 HIS 20 0.900 -26.323 -15.671 40.071 -99.200 -91.000 TYR 24 0.840 -25.234 -12.675 35.442 -99.200 -91.000 PHE 33 1.000 -35.221 -2.740 26.771 -99.200 -91.000 PHE 36 1.000 -26.224 1.355 23.536 -99.200 -91.000 TYR 42 0.840 -36.426 -2.747 17.264 -99.200 -91.000 PHE 43 1.000 -37.989 -5.549 23.636 -99.200 -91.000 HIS 45 0.900 -44.253 -5.940 23.042 -99.200 -91.000 PHE 46 1.000 -41.393 -6.808 26.768 -99.200 -91.000 HIS 58 0.900 -37.510 -10.606 25.457 -99.200 -91.000 HIS 72 0.900 -27.860 -27.147 20.850 -99.200 -91.000 HIS 87 0.900 -35.085 -11.980 17.670 -99.200 -91.000 TYR 89 0.840 -38.010 -14.174 7.264 -99.200 -91.000 PHE 98 1.000 -30.272 -8.852 16.380 -99.200 -91.000 HIS 103 0.900 -21.063 -2.025 25.128 -99.200 -91.000 HIS 112 0.900 -23.927 -9.409 37.797 -99.200 -91.000 HIS 113 0.900 -19.925 -14.343 36.686 -99.200 -91.000 PHE 117 1.000 -15.637 -9.060 30.013 -99.200 -91.000 HIS 122 0.900 -14.082 -7.583 25.878 -99.200 -91.000 PHE 128 1.000 -22.616 -17.332 22.897 -99.200 -91.000 PHE 129 1.000 -22.729 -12.421 24.615 -99.200 -91.000 TYR 140 0.840 -32.871 -8.397 8.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b7hC1 VAL 1 HA -0.00 -0.01 0.12 -0.75 4.13 3.48 2b7hC1 VAL 1 HB -0.01 -0.03 0.04 -0.04 2.12 2.08 2b7hC1 VAL 1 HG13 -0.01 0.00 0.01 -0.04 0.97 0.94 2b7hC1 VAL 1 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.65 2b7hC1 LEU 2 H -0.00 0.14 0.04 -0.55 8.37 8.00 2b7hC1 LEU 2 HA -0.01 0.04 0.82 -0.75 4.35 4.45 2b7hC1 LEU 2 HB2 -0.01 0.01 0.15 -0.04 1.64 1.75 2b7hC1 LEU 2 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.59 2b7hC1 LEU 2 HG 0.01 -0.02 0.05 -0.04 1.64 1.64 2b7hC1 LEU 2 HD13 0.05 0.03 0.03 -0.04 0.93 0.99 2b7hC1 LEU 2 HD23 0.03 0.03 -0.15 -0.04 0.89 0.76 2b7hC1 SER 3 H -0.01 0.19 0.17 -0.55 8.46 8.26 2b7hC1 SER 3 HA -0.02 0.20 0.46 -0.75 4.49 4.38 2b7hC1 SER 3 HB2 -0.01 0.05 0.17 -0.04 3.95 4.11 2b7hC1 SER 3 HB3 -0.01 0.22 0.13 -0.04 3.93 4.22 2b7hC1 PRO 4 HA -0.03 0.12 0.51 -0.51 4.44 4.54 2b7hC1 PRO 4 HB2 -0.02 -0.02 0.09 -0.04 2.28 2.29 2b7hC1 PRO 4 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 2b7hC1 PRO 4 HG2 -0.01 0.08 0.10 -0.04 2.03 2.15 2b7hC1 PRO 4 HG3 -0.02 0.10 0.10 -0.04 2.03 2.18 2b7hC1 PRO 4 HD2 -0.01 0.07 0.24 -0.04 3.68 3.93 2b7hC1 PRO 4 HD3 -0.01 0.22 0.21 -0.04 3.65 4.02 2b7hC1 ALA 5 H -0.02 0.17 -0.07 -0.55 8.40 7.93 2b7hC1 ALA 5 HA -0.02 0.10 0.43 -0.75 4.34 4.10 2b7hC1 ALA 5 HB3 -0.02 0.03 0.05 -0.04 1.41 1.42 2b7hC1 ASP 6 H -0.03 0.03 -0.32 -0.55 8.40 7.53 2b7hC1 ASP 6 HA -0.03 0.04 0.39 -0.75 4.63 4.28 2b7hC1 ASP 6 HB2 -0.03 0.08 0.17 -0.04 2.71 2.89 2b7hC1 ASP 6 HB3 -0.03 0.08 0.03 -0.04 2.70 2.74 2b7hC1 LYS 7 H -0.05 0.69 -0.13 -0.55 8.42 8.38 2b7hC1 LYS 7 HA -0.12 0.02 0.39 -0.75 4.32 3.86 2b7hC1 LYS 7 HB2 -0.05 0.05 0.14 -0.04 1.87 1.98 2b7hC1 LYS 7 HB3 -0.08 -0.01 0.05 -0.04 1.79 1.71 2b7hC1 LYS 7 HG2 -0.06 -0.05 -0.01 -0.04 1.46 1.30 2b7hC1 LYS 7 HG3 -0.04 0.06 -0.08 -0.04 1.46 1.36 2b7hC1 LYS 7 HD2 -0.03 -0.00 -0.26 -0.04 1.69 1.35 2b7hC1 LYS 7 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.51 2b7hC1 LYS 7 HE2 -0.03 -0.11 -0.11 -0.04 2.99 2.70 2b7hC1 LYS 7 HE3 -0.02 0.23 -0.04 -0.04 2.99 3.12 2b7hC1 THR 8 H -0.04 0.85 -0.03 -0.55 8.28 8.51 2b7hC1 THR 8 HA -0.04 -0.01 0.49 -0.75 4.39 4.08 2b7hC1 THR 8 HB -0.03 0.04 0.19 -0.04 4.32 4.49 2b7hC1 THR 8 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 2b7hC1 ASN 9 H -0.04 0.68 -0.19 -0.55 8.53 8.44 2b7hC1 ASN 9 HA -0.02 -0.01 0.42 -0.75 4.76 4.40 2b7hC1 ASN 9 HB2 -0.04 0.12 0.18 -0.04 2.88 3.10 2b7hC1 ASN 9 HB3 -0.02 -0.07 0.04 -0.04 2.79 2.69 2b7hC1 ASN 9 HD21 -0.02 -0.11 -0.17 -0.04 7.03 6.69 2b7hC1 ASN 9 HD22 -0.03 0.01 -0.10 -0.04 7.74 7.58 2b7hC1 ILE 10 H -0.10 0.62 -0.06 -0.55 8.25 8.16 2b7hC1 ILE 10 HA -0.10 0.02 0.43 -0.75 4.18 3.78 2b7hC1 ILE 10 HB -0.31 0.05 0.19 -0.04 1.89 1.78 2b7hC1 ILE 10 HG12 -0.34 -0.04 -0.04 -0.04 1.49 1.03 2b7hC1 ILE 10 HG13 -0.14 -0.02 -0.08 -0.04 1.21 0.93 2b7hC1 ILE 10 HG23 -1.03 -0.01 -0.06 -0.04 0.93 -0.21 2b7hC1 ILE 10 HD13 -0.14 -0.01 -0.15 -0.04 0.88 0.55 2b7hC1 LYS 11 H -0.11 0.78 0.04 -0.55 8.42 8.58 2b7hC1 LYS 11 HA -0.03 0.00 0.34 -0.75 4.32 3.88 2b7hC1 LYS 11 HB2 -0.05 0.05 0.17 -0.04 1.87 2.00 2b7hC1 LYS 11 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 2b7hC1 LYS 11 HG2 -0.13 0.02 0.04 -0.04 1.46 1.35 2b7hC1 LYS 11 HG3 -0.15 0.07 0.16 -0.04 1.46 1.50 2b7hC1 LYS 11 HD2 -0.07 -0.04 -0.12 -0.04 1.69 1.41 2b7hC1 LYS 11 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.52 2b7hC1 LYS 11 HE2 -0.11 0.07 0.03 -0.04 2.99 2.94 2b7hC1 LYS 11 HE3 -0.12 -0.00 0.06 -0.04 2.99 2.88 2b7hC1 SER 12 H -0.01 0.70 -0.07 -0.55 8.46 8.54 2b7hC1 SER 12 HA 0.01 0.00 0.38 -0.75 4.49 4.13 2b7hC1 SER 12 HB2 0.01 -0.06 0.08 -0.04 3.95 3.93 2b7hC1 SER 12 HB3 -0.00 0.05 0.15 -0.04 3.93 4.08 2b7hC1 THR 13 H 0.04 0.49 -0.31 -0.55 8.28 7.94 2b7hC1 THR 13 HA -0.01 -0.00 0.51 -0.75 4.39 4.13 2b7hC1 THR 13 HB 0.14 0.14 0.23 -0.04 4.32 4.79 2b7hC1 THR 13 HG23 0.08 -0.04 -0.11 -0.04 1.22 1.11 2b7hC1 TRP 14 H 0.27 0.77 0.04 -0.55 7.97 8.51 2b7hC1 TRP 14 HA -0.02 -0.03 0.40 -0.75 4.62 4.21 2b7hC1 TRP 14 HB2 -0.12 0.15 0.14 -0.04 3.23 3.35 2b7hC1 TRP 14 HB3 -0.07 0.02 0.04 -0.04 3.23 3.18 2b7hC1 TRP 14 HD1 -0.01 0.01 -0.02 -0.04 7.22 7.16 2b7hC1 TRP 14 HE1 0.06 -0.02 -0.04 -0.04 10.20 10.16 2b7hC1 TRP 14 HE3 -0.05 0.06 -0.02 -0.04 7.59 7.55 2b7hC1 TRP 14 HZ2 0.20 -0.01 -0.06 -0.04 7.44 7.53 2b7hC1 TRP 14 HZ3 0.35 -0.00 -0.05 -0.04 7.13 7.39 2b7hC1 TRP 14 HH2 0.53 -0.01 -0.06 -0.04 7.19 7.61 2b7hC1 ASP 15 H 0.11 0.76 -0.14 -0.55 8.40 8.59 2b7hC1 ASP 15 HA 0.04 -0.04 0.41 -0.75 4.63 4.29 2b7hC1 ASP 15 HB2 0.03 0.11 0.19 -0.04 2.71 3.00 2b7hC1 ASP 15 HB3 0.01 -0.05 -0.03 -0.04 2.70 2.60 2b7hC1 LYS 16 H -0.04 0.45 -0.27 -0.55 8.42 8.01 2b7hC1 LYS 16 HA -0.01 0.01 0.48 -0.75 4.32 4.05 2b7hC1 LYS 16 HB2 -0.04 0.09 0.17 -0.04 1.87 2.05 2b7hC1 LYS 16 HB3 -0.25 0.04 0.07 -0.04 1.79 1.60 2b7hC1 LYS 16 HG2 0.07 -0.09 0.01 -0.04 1.46 1.42 2b7hC1 LYS 16 HG3 0.12 0.01 -0.00 -0.04 1.46 1.54 2b7hC1 LYS 16 HD2 0.02 0.03 0.04 -0.04 1.69 1.74 2b7hC1 LYS 16 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 2b7hC1 LYS 16 HE2 0.08 -0.04 0.02 -0.04 2.99 3.00 2b7hC1 LYS 16 HE3 0.11 0.03 0.05 -0.04 2.99 3.14 2b7hC1 ILE 17 H -0.26 0.57 -0.08 -0.55 8.25 7.93 2b7hC1 ILE 17 HA -0.09 -0.01 0.42 -0.75 4.18 3.74 2b7hC1 ILE 17 HB -0.57 0.26 0.20 -0.04 1.89 1.74 2b7hC1 ILE 17 HG12 -0.08 -0.05 -0.03 -0.04 1.49 1.29 2b7hC1 ILE 17 HG13 -0.40 0.23 0.01 -0.04 1.21 1.01 2b7hC1 ILE 17 HG23 -0.58 -0.06 -0.18 -0.04 0.93 0.07 2b7hC1 ILE 17 HD13 -0.96 -0.04 -0.06 -0.04 0.88 -0.22 2b7hC1 GLY 18 H -0.12 0.45 -0.34 -0.55 8.43 7.87 2b7hC1 GLY 18 HA2 -0.05 0.05 0.33 -0.51 4.01 3.84 2b7hC1 GLY 18 HA3 -0.03 0.02 0.44 -0.51 4.01 3.92 2b7hC1 GLY 19 H -0.12 0.21 0.22 -0.55 8.43 8.19 2b7hC1 GLY 19 HA2 -0.14 0.07 0.32 -0.51 4.01 3.75 2b7hC1 GLY 19 HA3 -0.20 0.03 0.38 -0.51 4.01 3.71 2b7hC1 HIS 20 H -0.23 0.55 -0.61 -0.55 8.41 7.58 2b7hC1 HIS 20 HA -0.32 0.11 0.78 -0.75 4.63 4.44 2b7hC1 HIS 20 HB2 -0.66 0.23 0.06 -0.04 3.26 2.85 2b7hC1 HIS 20 HB3 -1.18 -0.09 0.09 -0.04 3.20 1.98 2b7hC1 HIS 20 HD2 -0.06 0.28 0.08 -0.04 6.97 7.23 2b7hC1 HIS 20 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.65 2b7hC1 ALA 21 H -0.29 0.32 -0.23 -0.55 8.40 7.66 2b7hC1 ALA 21 HA -0.43 0.08 0.18 -0.75 4.34 3.41 2b7hC1 ALA 21 HB3 -0.16 0.04 0.02 -0.04 1.41 1.27 2b7hC1 GLY 22 H -0.11 0.18 -0.21 -0.55 8.43 7.74 2b7hC1 GLY 22 HA2 -0.00 0.07 0.31 -0.51 4.01 3.88 2b7hC1 GLY 22 HA3 -0.04 0.08 0.26 -0.51 4.01 3.80 2b7hC1 ASP 23 H -0.12 0.17 -0.27 -0.55 8.40 7.63 2b7hC1 ASP 23 HA 0.00 0.01 0.41 -0.75 4.63 4.30 2b7hC1 ASP 23 HB2 -0.09 0.17 0.11 -0.04 2.71 2.87 2b7hC1 ASP 23 HB3 0.05 -0.00 -0.03 -0.04 2.70 2.67 2b7hC1 TYR 24 H -0.12 0.52 -0.24 -0.55 8.29 7.91 2b7hC1 TYR 24 HA -0.12 0.03 0.39 -0.75 4.56 4.11 2b7hC1 TYR 24 HB2 -0.14 0.11 0.08 -0.04 3.06 3.07 2b7hC1 TYR 24 HB3 -0.11 -0.05 -0.04 -0.04 2.98 2.74 2b7hC1 TYR 24 HD2 -0.28 -0.07 -0.13 -0.04 7.15 6.62 2b7hC1 TYR 24 HE2 -0.42 -0.01 -0.05 -0.04 6.85 6.33 2b7hC1 GLY 25 H 0.05 0.58 -0.09 -0.55 8.43 8.42 2b7hC1 GLY 25 HA2 0.02 0.00 0.50 -0.51 4.01 4.03 2b7hC1 GLY 25 HA3 0.03 0.25 0.37 -0.51 4.01 4.15 2b7hC1 GLY 26 H 0.02 0.49 -0.13 -0.55 8.43 8.27 2b7hC1 GLY 26 HA2 0.01 0.04 0.43 -0.51 4.01 3.98 2b7hC1 GLY 26 HA3 0.02 0.06 0.29 -0.51 4.01 3.87 2b7hC1 GLU 27 H 0.03 0.57 -0.17 -0.55 8.60 8.48 2b7hC1 GLU 27 HA -0.00 -0.03 0.37 -0.75 4.29 3.88 2b7hC1 GLU 27 HB2 0.06 0.02 0.10 -0.04 2.09 2.22 2b7hC1 GLU 27 HB3 0.02 0.11 0.16 -0.04 1.99 2.24 2b7hC1 GLU 27 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.12 2b7hC1 GLU 27 HG3 0.00 -0.06 0.05 -0.04 2.34 2.29 2b7hC1 ALA 28 H -0.03 0.65 -0.13 -0.55 8.40 8.34 2b7hC1 ALA 28 HA -0.10 0.05 0.32 -0.75 4.34 3.86 2b7hC1 ALA 28 HB3 -0.09 0.02 0.03 -0.04 1.41 1.33 2b7hC1 LEU 29 H -0.13 0.59 -0.17 -0.55 8.37 8.11 2b7hC1 LEU 29 HA -0.53 0.01 0.48 -0.75 4.35 3.56 2b7hC1 LEU 29 HB2 -0.14 0.13 0.16 -0.04 1.64 1.75 2b7hC1 LEU 29 HB3 -0.59 -0.06 -0.04 -0.04 1.64 0.91 2b7hC1 LEU 29 HG -0.11 0.22 0.04 -0.04 1.64 1.74 2b7hC1 LEU 29 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.83 2b7hC1 LEU 29 HD23 -0.22 -0.02 -0.05 -0.04 0.89 0.57 2b7hC1 ASP 30 H -0.10 0.70 -0.05 -0.55 8.40 8.40 2b7hC1 ASP 30 HA 0.08 -0.00 0.39 -0.75 4.63 4.35 2b7hC1 ASP 30 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 2b7hC1 ASP 30 HB3 -0.02 0.13 0.19 -0.04 2.70 2.96 2b7hC1 ARG 31 H -0.09 0.77 -0.14 -0.55 8.46 8.45 2b7hC1 ARG 31 HA -0.06 -0.02 0.37 -0.75 4.34 3.87 2b7hC1 ARG 31 HB2 -0.09 0.12 0.14 -0.04 1.90 2.03 2b7hC1 ARG 31 HB3 -0.08 -0.07 0.02 -0.04 1.80 1.63 2b7hC1 ARG 31 HG2 -0.07 -0.07 0.02 -0.04 1.67 1.50 2b7hC1 ARG 31 HG3 -0.07 0.24 0.07 -0.04 1.67 1.88 2b7hC1 ARG 31 HD2 -0.11 0.08 -0.05 -0.04 3.22 3.11 2b7hC1 ARG 31 HD3 -0.12 -0.06 -0.04 -0.04 3.22 2.97 2b7hC1 THR 32 H -0.16 0.51 -0.24 -0.55 8.28 7.83 2b7hC1 THR 32 HA 0.20 0.00 0.41 -0.75 4.39 4.25 2b7hC1 THR 32 HB -0.40 0.11 0.17 -0.04 4.32 4.15 2b7hC1 THR 32 HG23 0.12 -0.03 -0.13 -0.04 1.22 1.13 2b7hC1 PHE 33 H -0.14 0.69 -0.11 -0.55 8.34 8.22 2b7hC1 PHE 33 HA 0.06 -0.02 0.14 -0.75 4.62 4.03 2b7hC1 PHE 33 HB2 -0.02 0.11 0.12 -0.04 3.15 3.32 2b7hC1 PHE 33 HB3 -0.00 -0.04 -0.02 -0.04 3.06 2.95 2b7hC1 PHE 33 HD2 -0.00 -0.05 -0.22 -0.04 7.28 6.97 2b7hC1 PHE 33 HE2 -0.12 0.00 -0.15 -0.04 7.38 7.07 2b7hC1 PHE 33 HZ -1.65 -0.02 -0.08 -0.04 7.32 5.52 2b7hC1 GLN 34 H 0.07 0.56 -0.14 -0.55 8.47 8.42 2b7hC1 GLN 34 HA 0.03 0.04 0.52 -0.75 4.36 4.19 2b7hC1 GLN 34 HB2 -0.03 0.07 0.12 -0.04 2.15 2.27 2b7hC1 GLN 34 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.88 2b7hC1 GLN 34 HG2 0.03 -0.04 -0.00 -0.04 2.40 2.35 2b7hC1 GLN 34 HG3 0.06 0.09 0.04 -0.04 2.39 2.54 2b7hC1 GLN 34 HE21 -0.00 -0.05 -0.04 -0.04 6.97 6.84 2b7hC1 GLN 34 HE22 0.02 0.00 -0.04 -0.04 7.69 7.63 2b7hC1 SER 35 H -0.16 0.64 -0.11 -0.55 8.46 8.28 2b7hC1 SER 35 HA -0.31 0.02 0.41 -0.75 4.49 3.86 2b7hC1 SER 35 HB2 -0.82 0.09 0.12 -0.04 3.95 3.30 2b7hC1 SER 35 HB3 -1.23 -0.10 0.03 -0.04 3.93 2.58 2b7hC1 PHE 36 H -0.04 0.66 -0.33 -0.55 8.34 8.08 2b7hC1 PHE 36 HA 0.06 0.14 0.85 -0.75 4.62 4.91 2b7hC1 PHE 36 HB2 0.08 0.01 0.18 -0.04 3.15 3.38 2b7hC1 PHE 36 HB3 0.07 -0.10 0.09 -0.04 3.06 3.07 2b7hC1 PHE 36 HD2 0.04 0.02 0.00 -0.04 7.28 7.30 2b7hC1 PHE 36 HE2 0.08 0.02 -0.04 -0.04 7.38 7.40 2b7hC1 PHE 36 HZ 0.08 -0.02 -0.04 -0.04 7.32 7.29 2b7hC1 PRO 37 HA 0.12 0.30 0.37 -0.51 4.44 4.71 2b7hC1 PRO 37 HB2 0.06 -0.05 -0.02 -0.04 2.28 2.23 2b7hC1 PRO 37 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 2b7hC1 PRO 37 HG2 0.03 -0.03 0.05 -0.04 2.03 2.05 2b7hC1 PRO 37 HG3 0.03 0.20 0.06 -0.04 2.03 2.27 2b7hC1 PRO 37 HD2 0.10 -0.00 0.11 -0.04 3.68 3.84 2b7hC1 PRO 37 HD3 0.01 0.35 -0.42 -0.04 3.65 3.55 2b7hC1 THR 38 H 0.15 0.11 -0.39 -0.55 8.28 7.60 2b7hC1 THR 38 HA 0.08 0.07 0.37 -0.75 4.39 4.15 2b7hC1 THR 38 HB 0.09 0.00 0.07 -0.04 4.32 4.44 2b7hC1 THR 38 HG23 0.15 0.00 -0.18 -0.04 1.22 1.15 2b7hC1 THR 39 H 0.26 0.73 -0.23 -0.55 8.28 8.49 2b7hC1 THR 39 HA 0.41 0.03 0.46 -0.75 4.39 4.54 2b7hC1 THR 39 HB 0.36 -0.06 -0.01 -0.04 4.32 4.57 2b7hC1 THR 39 HG23 0.18 -0.03 0.02 -0.04 1.22 1.35 2b7hC1 LYS 40 H 0.20 0.48 -0.23 -0.55 8.42 8.32 2b7hC1 LYS 40 HA -0.27 0.02 0.48 -0.75 4.32 3.79 2b7hC1 LYS 40 HB2 -0.02 0.14 0.07 -0.04 1.87 2.02 2b7hC1 LYS 40 HB3 -0.18 -0.05 0.04 -0.04 1.79 1.55 2b7hC1 LYS 40 HG2 -0.35 -0.10 0.04 -0.04 1.46 1.01 2b7hC1 LYS 40 HG3 0.10 0.11 0.16 -0.04 1.46 1.79 2b7hC1 LYS 40 HD2 -0.12 -0.07 -0.01 -0.04 1.69 1.45 2b7hC1 LYS 40 HD3 0.02 0.04 -0.05 -0.04 1.68 1.64 2b7hC1 LYS 40 HE2 0.03 0.01 0.13 -0.04 2.99 3.12 2b7hC1 LYS 40 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 2b7hC1 THR 41 H 0.09 0.45 -0.45 -0.55 8.28 7.82 2b7hC1 THR 41 HA -0.04 0.05 0.17 -0.75 4.39 3.81 2b7hC1 THR 41 HB -0.14 -0.04 0.12 -0.04 4.32 4.23 2b7hC1 THR 41 HG23 -0.02 -0.01 0.04 -0.04 1.22 1.18 2b7hC1 TYR 42 H 0.26 0.34 -0.56 -0.55 8.29 7.78 2b7hC1 TYR 42 HA -0.12 0.14 0.67 -0.75 4.56 4.49 2b7hC1 TYR 42 HB2 -0.04 0.16 0.06 -0.04 3.06 3.20 2b7hC1 TYR 42 HB3 -0.48 -0.05 0.07 -0.04 2.98 2.48 2b7hC1 TYR 42 HD2 -0.02 0.08 0.07 -0.04 7.15 7.24 2b7hC1 TYR 42 HE2 0.01 0.11 -0.07 -0.04 6.85 6.86 2b7hC1 PHE 43 H 0.13 0.58 -0.37 -0.55 8.34 8.12 2b7hC1 PHE 43 HA -0.23 0.16 0.93 -0.75 4.62 4.72 2b7hC1 PHE 43 HB2 -0.45 0.11 0.15 -0.04 3.15 2.92 2b7hC1 PHE 43 HB3 -0.97 -0.15 0.12 -0.04 3.06 2.02 2b7hC1 PHE 43 HD2 -1.23 0.04 -0.06 -0.04 7.28 5.99 2b7hC1 PHE 43 HE2 -0.30 -0.01 -0.07 -0.04 7.38 6.97 2b7hC1 PHE 43 HZ 0.14 -0.03 -0.07 -0.04 7.32 7.32 2b7hC1 PRO 44 HA 0.02 0.14 0.42 -0.51 4.44 4.51 2b7hC1 PRO 44 HB2 0.04 -0.01 -0.01 -0.04 2.28 2.25 2b7hC1 PRO 44 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2b7hC1 PRO 44 HG2 0.08 -0.03 -0.01 -0.04 2.03 2.02 2b7hC1 PRO 44 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 2b7hC1 PRO 44 HD2 0.12 0.19 -0.21 -0.04 3.68 3.74 2b7hC1 PRO 44 HD3 -0.02 0.36 -0.36 -0.04 3.65 3.59 2b7hC1 HIS 45 H 0.45 0.12 -0.36 -0.55 8.41 8.07 2b7hC1 HIS 45 HA 0.07 0.10 0.42 -0.75 4.63 4.48 2b7hC1 HIS 45 HB2 0.12 -0.03 0.06 -0.04 3.26 3.37 2b7hC1 HIS 45 HB3 0.05 0.02 0.02 -0.04 3.20 3.24 2b7hC1 HIS 45 HD2 0.27 -0.05 -0.09 -0.04 6.97 7.06 2b7hC1 HIS 45 HE1 -0.47 0.27 0.14 -0.04 7.75 7.65 2b7hC1 PHE 46 H -0.03 0.38 -0.48 -0.55 8.34 7.65 2b7hC1 PHE 46 HA -0.13 0.04 0.65 -0.75 4.62 4.43 2b7hC1 PHE 46 HB2 -0.15 0.23 0.01 -0.04 3.15 3.20 2b7hC1 PHE 46 HB3 -0.14 0.04 -0.34 -0.04 3.06 2.59 2b7hC1 PHE 46 HD2 -0.37 -0.03 -0.30 -0.04 7.28 6.54 2b7hC1 PHE 46 HE2 -0.01 0.00 -0.11 -0.04 7.38 7.22 2b7hC1 PHE 46 HZ -0.05 -0.00 -0.05 -0.04 7.32 7.17 2b7hC1 ASP 47 H -0.02 0.07 0.16 -0.55 8.40 8.06 2b7hC1 ASP 47 HA 0.01 0.14 0.75 -0.75 4.63 4.77 2b7hC1 ASP 47 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 2b7hC1 ASP 47 HB3 -0.04 -0.13 0.22 -0.04 2.70 2.70 2b7hC1 LEU 48 H -0.02 0.21 0.11 -0.55 8.37 8.12 2b7hC1 LEU 48 HA -0.02 0.11 0.73 -0.75 4.35 4.42 2b7hC1 LEU 48 HB2 -0.10 0.02 0.03 -0.04 1.64 1.54 2b7hC1 LEU 48 HB3 -0.19 -0.01 0.10 -0.04 1.64 1.50 2b7hC1 LEU 48 HG -0.09 0.19 -0.22 -0.04 1.64 1.47 2b7hC1 LEU 48 HD13 -0.41 0.02 0.02 -0.04 0.93 0.52 2b7hC1 LEU 48 HD23 -0.45 -0.01 -0.11 -0.04 0.89 0.28 2b7hC1 SER 49 H -0.01 -0.06 -0.13 -0.55 8.46 7.71 2b7hC1 SER 49 HA -0.00 0.11 0.38 -0.75 4.49 4.22 2b7hC1 SER 49 HB2 -0.00 0.08 0.12 -0.04 3.95 4.10 2b7hC1 SER 49 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.95 2b7hC1 PRO 50 HA 0.02 0.04 0.52 -0.51 4.44 4.51 2b7hC1 PRO 50 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 2b7hC1 PRO 50 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2b7hC1 PRO 50 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 2b7hC1 PRO 50 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2b7hC1 PRO 50 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 2b7hC1 PRO 50 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 2b7hC1 GLY 51 H 0.01 0.14 0.15 -0.55 8.43 8.19 2b7hC1 GLY 51 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 2b7hC1 GLY 51 HA3 0.00 0.10 0.39 -0.51 4.01 3.99 2b7hC1 SER 52 H 0.01 0.22 -0.20 -0.55 8.46 7.94 2b7hC1 SER 52 HA -0.02 0.04 0.18 -0.75 4.49 3.92 2b7hC1 SER 52 HB2 -0.01 0.11 -0.14 -0.04 3.95 3.87 2b7hC1 SER 52 HB3 0.01 -0.00 0.10 -0.04 3.93 3.99 2b7hC1 ALA 53 H -0.05 0.19 0.23 -0.55 8.40 8.22 2b7hC1 ALA 53 HA -0.03 0.11 0.49 -0.75 4.34 4.15 2b7hC1 ALA 53 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 2b7hC1 GLN 54 H -0.16 0.11 -0.04 -0.55 8.47 7.83 2b7hC1 GLN 54 HA -0.30 0.09 0.45 -0.75 4.36 3.84 2b7hC1 GLN 54 HB2 -0.45 0.03 0.16 -0.04 2.15 1.84 2b7hC1 GLN 54 HB3 -1.67 0.07 -0.04 -0.04 2.02 0.35 2b7hC1 GLN 54 HG2 -0.43 0.05 0.04 -0.04 2.40 2.02 2b7hC1 GLN 54 HG3 -0.23 -0.05 0.06 -0.04 2.39 2.13 2b7hC1 GLN 54 HE21 0.05 0.53 0.14 -0.04 6.97 7.65 2b7hC1 GLN 54 HE22 -0.06 -0.04 -0.03 -0.04 7.69 7.51 2b7hC1 VAL 55 H -0.12 0.14 -0.25 -0.55 8.24 7.46 2b7hC1 VAL 55 HA 0.18 0.08 0.41 -0.75 4.13 4.04 2b7hC1 VAL 55 HB 0.06 0.05 0.09 -0.04 2.12 2.28 2b7hC1 VAL 55 HG13 0.15 -0.00 -0.08 -0.04 0.97 1.00 2b7hC1 VAL 55 HG23 0.19 0.05 0.03 -0.04 0.95 1.17 2b7hC1 LYS 56 H -0.01 0.63 -0.12 -0.55 8.42 8.37 2b7hC1 LYS 56 HA 0.02 -0.02 0.40 -0.75 4.32 3.97 2b7hC1 LYS 56 HB2 0.00 0.05 0.05 -0.04 1.87 1.93 2b7hC1 LYS 56 HB3 -0.01 0.07 0.15 -0.04 1.79 1.96 2b7hC1 LYS 56 HG2 0.00 -0.04 -0.18 -0.04 1.46 1.21 2b7hC1 LYS 56 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 2b7hC1 LYS 56 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 2b7hC1 LYS 56 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 2b7hC1 LYS 56 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2b7hC1 LYS 56 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2b7hC1 ALA 57 H -0.02 0.77 -0.13 -0.55 8.40 8.47 2b7hC1 ALA 57 HA 0.03 -0.02 0.32 -0.75 4.34 3.91 2b7hC1 ALA 57 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 2b7hC1 HIS 58 H 0.14 0.67 -0.16 -0.55 8.41 8.52 2b7hC1 HIS 58 HA 0.16 0.00 0.44 -0.75 4.63 4.48 2b7hC1 HIS 58 HB2 0.41 0.05 0.09 -0.04 3.26 3.76 2b7hC1 HIS 58 HB3 0.29 0.07 0.06 -0.04 3.20 3.57 2b7hC1 HIS 58 HD2 0.20 0.02 -0.11 -0.04 6.97 7.03 2b7hC1 HIS 58 HE1 0.25 0.01 -0.03 -0.04 7.75 7.95 2b7hC1 GLY 59 H 0.09 0.68 -0.16 -0.55 8.43 8.49 2b7hC1 GLY 59 HA2 -0.05 0.03 0.35 -0.51 4.01 3.84 2b7hC1 GLY 59 HA3 0.01 0.05 0.12 -0.51 4.01 3.68 2b7hC1 LYS 60 H 0.02 0.52 -0.15 -0.55 8.42 8.26 2b7hC1 LYS 60 HA 0.02 -0.07 0.60 -0.75 4.32 4.11 2b7hC1 LYS 60 HB2 0.03 0.31 0.19 -0.04 1.87 2.35 2b7hC1 LYS 60 HB3 0.03 -0.05 -0.02 -0.04 1.79 1.71 2b7hC1 LYS 60 HG2 -0.00 -0.17 0.03 -0.04 1.46 1.28 2b7hC1 LYS 60 HG3 0.01 0.18 0.01 -0.04 1.46 1.62 2b7hC1 LYS 60 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 2b7hC1 LYS 60 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 2b7hC1 LYS 60 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.83 2b7hC1 LYS 60 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 2b7hC1 LYS 61 H 0.02 0.38 -0.14 -0.55 8.42 8.13 2b7hC1 LYS 61 HA 0.06 0.02 0.51 -0.75 4.32 4.15 2b7hC1 LYS 61 HB2 -0.01 0.17 0.21 -0.04 1.87 2.20 2b7hC1 LYS 61 HB3 0.10 -0.03 0.02 -0.04 1.79 1.83 2b7hC1 LYS 61 HG2 0.10 0.14 0.10 -0.04 1.46 1.76 2b7hC1 LYS 61 HG3 0.20 -0.01 0.02 -0.04 1.46 1.63 2b7hC1 LYS 61 HD2 0.11 -0.00 0.01 -0.04 1.69 1.77 2b7hC1 LYS 61 HD3 0.08 -0.04 0.02 -0.04 1.68 1.69 2b7hC1 LYS 61 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 2b7hC1 LYS 61 HE3 0.11 0.01 -0.02 -0.04 2.99 3.04 2b7hC1 VAL 62 H -0.17 0.65 -0.04 -0.55 8.24 8.14 2b7hC1 VAL 62 HA 0.00 0.02 0.44 -0.75 4.13 3.84 2b7hC1 VAL 62 HB -0.07 0.06 0.16 -0.04 2.12 2.22 2b7hC1 VAL 62 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2b7hC1 VAL 62 HG23 -0.32 0.07 0.04 -0.04 0.95 0.70 2b7hC1 ALA 63 H 0.05 0.66 -0.18 -0.55 8.40 8.38 2b7hC1 ALA 63 HA 0.28 0.02 0.44 -0.75 4.34 4.32 2b7hC1 ALA 63 HB3 0.10 -0.01 -0.07 -0.04 1.41 1.39 2b7hC1 ASP 64 H 0.09 0.80 -0.08 -0.55 8.40 8.67 2b7hC1 ASP 64 HA 0.13 -0.03 0.46 -0.75 4.63 4.44 2b7hC1 ASP 64 HB2 0.07 0.16 0.22 -0.04 2.71 3.13 2b7hC1 ASP 64 HB3 0.07 -0.06 -0.01 -0.04 2.70 2.67 2b7hC1 ALA 65 H 0.09 0.61 -0.23 -0.55 8.40 8.33 2b7hC1 ALA 65 HA 0.07 0.00 0.35 -0.75 4.34 4.01 2b7hC1 ALA 65 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 2b7hC1 LEU 66 H 0.15 0.61 -0.08 -0.55 8.37 8.51 2b7hC1 LEU 66 HA 0.07 -0.01 0.43 -0.75 4.35 4.09 2b7hC1 LEU 66 HB2 0.47 0.13 0.17 -0.04 1.64 2.38 2b7hC1 LEU 66 HB3 0.24 -0.06 -0.01 -0.04 1.64 1.76 2b7hC1 LEU 66 HG 0.16 0.15 0.05 -0.04 1.64 1.96 2b7hC1 LEU 66 HD13 0.42 -0.02 -0.08 -0.04 0.93 1.22 2b7hC1 LEU 66 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.89 2b7hC1 THR 67 H 0.22 0.66 -0.19 -0.55 8.28 8.41 2b7hC1 THR 67 HA -0.27 -0.01 0.47 -0.75 4.39 3.83 2b7hC1 THR 67 HB 0.19 0.11 0.16 -0.04 4.32 4.73 2b7hC1 THR 67 HG23 0.19 -0.02 -0.08 -0.04 1.22 1.26 2b7hC1 THR 68 H 0.08 0.72 -0.07 -0.55 8.28 8.47 2b7hC1 THR 68 HA 0.12 -0.01 0.48 -0.75 4.39 4.22 2b7hC1 THR 68 HB 0.06 0.20 0.20 -0.04 4.32 4.74 2b7hC1 THR 68 HG23 0.05 -0.02 -0.07 -0.04 1.22 1.14 2b7hC1 ALA 69 H 0.03 0.35 -0.43 -0.55 8.40 7.80 2b7hC1 ALA 69 HA 0.09 0.03 0.17 -0.75 4.34 3.88 2b7hC1 ALA 69 HB3 0.10 0.02 0.05 -0.04 1.41 1.53 2b7hC1 VAL 70 H -0.22 0.60 -0.07 -0.55 8.24 8.00 2b7hC1 VAL 70 HA -0.45 -0.03 0.45 -0.75 4.13 3.34 2b7hC1 VAL 70 HB -0.54 0.18 0.18 -0.04 2.12 1.90 2b7hC1 VAL 70 HG13 -0.31 -0.03 -0.10 -0.04 0.97 0.49 2b7hC1 VAL 70 HG23 -1.55 0.04 0.03 -0.04 0.95 -0.57 2b7hC1 ALA 71 H -0.11 0.43 -0.49 -0.55 8.40 7.68 2b7hC1 ALA 71 HA -0.22 0.02 0.44 -0.75 4.34 3.83 2b7hC1 ALA 71 HB3 -0.20 0.03 0.09 -0.04 1.41 1.29 2b7hC1 HIS 72 H -0.04 0.44 -0.72 -0.55 8.41 7.54 2b7hC1 HIS 72 HA -0.03 0.08 0.75 -0.75 4.63 4.68 2b7hC1 HIS 72 HB2 -0.01 0.07 0.02 -0.04 3.26 3.29 2b7hC1 HIS 72 HB3 -0.01 -0.09 0.06 -0.04 3.20 3.12 2b7hC1 HIS 72 HD2 -0.01 -0.08 0.01 -0.04 6.97 6.84 2b7hC1 HIS 72 HE1 -0.00 -0.05 -0.03 -0.04 7.75 7.63 2b7hC1 LEU 73 H -0.06 0.25 -0.09 -0.55 8.37 7.91 2b7hC1 LEU 73 HA 0.03 0.13 0.36 -0.75 4.35 4.13 2b7hC1 LEU 73 HB2 -0.06 -0.03 0.10 -0.04 1.64 1.61 2b7hC1 LEU 73 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.60 2b7hC1 LEU 73 HG -0.14 0.25 0.14 -0.04 1.64 1.84 2b7hC1 LEU 73 HD13 -0.19 -0.04 0.08 -0.04 0.93 0.75 2b7hC1 LEU 73 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.71 2b7hC1 ASP 74 H -0.00 0.11 -0.19 -0.55 8.40 7.77 2b7hC1 ASP 74 HA 0.00 0.14 0.62 -0.75 4.63 4.63 2b7hC1 ASP 74 HB2 0.01 0.02 -0.01 -0.04 2.71 2.69 2b7hC1 ASP 74 HB3 0.00 0.02 0.15 -0.04 2.70 2.82 2b7hC1 ASP 75 H 0.05 0.49 -0.68 -0.55 8.40 7.70 2b7hC1 ASP 75 HA 0.01 0.09 0.40 -0.75 4.63 4.37 2b7hC1 ASP 75 HB2 0.03 0.13 -0.16 -0.04 2.71 2.67 2b7hC1 ASP 75 HB3 0.05 0.02 0.08 -0.04 2.70 2.80 2b7hC1 LEU 76 H 0.01 0.22 0.02 -0.55 8.37 8.08 2b7hC1 LEU 76 HA 0.01 0.10 0.57 -0.75 4.35 4.27 2b7hC1 LEU 76 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 2b7hC1 LEU 76 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.54 2b7hC1 LEU 76 HG 0.03 0.09 0.13 -0.04 1.64 1.86 2b7hC1 LEU 76 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2b7hC1 LEU 76 HD23 0.07 0.03 -0.07 -0.04 0.89 0.88 2b7hC1 PRO 77 HA -0.05 0.11 0.44 -0.51 4.44 4.43 2b7hC1 PRO 77 HB2 -0.02 0.00 -0.02 -0.04 2.28 2.20 2b7hC1 PRO 77 HB3 -0.03 0.07 0.03 -0.04 2.02 2.04 2b7hC1 PRO 77 HG2 -0.02 0.07 0.03 -0.04 2.03 2.07 2b7hC1 PRO 77 HG3 -0.04 0.08 0.02 -0.04 2.03 2.06 2b7hC1 PRO 77 HD2 -0.01 0.04 -0.02 -0.04 3.68 3.65 2b7hC1 PRO 77 HD3 -0.02 0.12 0.09 -0.04 3.65 3.79 2b7hC1 GLY 78 H -0.02 0.16 -0.22 -0.55 8.43 7.80 2b7hC1 GLY 78 HA2 -0.03 0.07 0.52 -0.51 4.01 4.05 2b7hC1 GLY 78 HA3 -0.04 0.06 0.29 -0.51 4.01 3.82 2b7hC1 ALA 79 H -0.05 0.50 -0.10 -0.55 8.40 8.20 2b7hC1 ALA 79 HA -0.16 0.01 0.21 -0.75 4.34 3.64 2b7hC1 ALA 79 HB3 -0.09 0.02 0.06 -0.04 1.41 1.35 2b7hC1 LEU 80 H -0.04 0.33 -0.53 -0.55 8.37 7.58 2b7hC1 LEU 80 HA -0.01 0.13 0.78 -0.75 4.35 4.49 2b7hC1 LEU 80 HB2 -0.05 0.23 0.04 -0.04 1.64 1.82 2b7hC1 LEU 80 HB3 -0.04 -0.11 0.09 -0.04 1.64 1.53 2b7hC1 LEU 80 HG -0.02 0.00 -0.16 -0.04 1.64 1.42 2b7hC1 LEU 80 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2b7hC1 LEU 80 HD23 0.00 0.04 -0.11 -0.04 0.89 0.78 2b7hC1 SER 81 H -0.03 0.44 -0.29 -0.55 8.46 8.04 2b7hC1 SER 81 HA -0.03 0.08 0.28 -0.75 4.49 4.06 2b7hC1 SER 81 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 2b7hC1 SER 81 HB3 -0.02 0.21 0.23 -0.04 3.93 4.31 2b7hC1 ALA 82 H 0.00 0.20 -0.02 -0.55 8.40 8.04 2b7hC1 ALA 82 HA 0.03 0.07 0.50 -0.75 4.34 4.19 2b7hC1 ALA 82 HB3 0.03 0.03 0.07 -0.04 1.41 1.49 2b7hC1 LEU 83 H 0.03 0.17 -0.46 -0.55 8.37 7.56 2b7hC1 LEU 83 HA 0.15 0.03 0.34 -0.75 4.35 4.11 2b7hC1 LEU 83 HB2 0.04 0.14 0.09 -0.04 1.64 1.86 2b7hC1 LEU 83 HB3 0.12 -0.00 0.03 -0.04 1.64 1.75 2b7hC1 LEU 83 HG 0.07 -0.05 -0.02 -0.04 1.64 1.61 2b7hC1 LEU 83 HD13 0.07 0.01 0.00 -0.04 0.93 0.97 2b7hC1 LEU 83 HD23 0.18 -0.00 -0.04 -0.04 0.89 0.99 2b7hC1 SER 84 H -0.02 0.52 -0.05 -0.55 8.46 8.37 2b7hC1 SER 84 HA -0.09 0.11 0.67 -0.75 4.49 4.42 2b7hC1 SER 84 HB2 -0.20 -0.03 0.09 -0.04 3.95 3.77 2b7hC1 SER 84 HB3 -0.11 0.03 -0.04 -0.04 3.93 3.77 2b7hC1 ASP 85 H -0.03 0.56 -0.10 -0.55 8.40 8.29 2b7hC1 ASP 85 HA -0.21 0.02 0.45 -0.75 4.63 4.13 2b7hC1 ASP 85 HB2 0.06 0.18 0.25 -0.04 2.71 3.16 2b7hC1 ASP 85 HB3 0.16 -0.05 0.01 -0.04 2.70 2.78 2b7hC1 LEU 86 H 0.04 0.48 -0.16 -0.55 8.37 8.18 2b7hC1 LEU 86 HA 0.01 -0.01 0.27 -0.75 4.35 3.86 2b7hC1 LEU 86 HB2 0.02 0.05 0.12 -0.04 1.64 1.79 2b7hC1 LEU 86 HB3 0.03 0.11 0.18 -0.04 1.64 1.92 2b7hC1 LEU 86 HG -0.24 -0.02 -0.18 -0.04 1.64 1.15 2b7hC1 LEU 86 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 2b7hC1 LEU 86 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.73 2b7hC1 HIS 87 H 0.15 0.55 -0.10 -0.55 8.41 8.47 2b7hC1 HIS 87 HA 0.04 -0.03 0.36 -0.75 4.63 4.24 2b7hC1 HIS 87 HB2 0.03 0.23 0.26 -0.04 3.26 3.74 2b7hC1 HIS 87 HB3 0.28 -0.03 0.07 -0.04 3.20 3.48 2b7hC1 HIS 87 HD2 -0.00 -0.02 -0.00 -0.04 6.97 6.90 2b7hC1 HIS 87 HE1 0.10 -0.06 0.00 -0.04 7.75 7.75 2b7hC1 ALA 88 H -0.18 0.51 -0.14 -0.55 8.40 8.04 2b7hC1 ALA 88 HA -0.26 0.10 0.66 -0.75 4.34 4.09 2b7hC1 ALA 88 HB3 -0.90 0.01 0.02 -0.04 1.41 0.50 2b7hC1 TYR 89 H -0.20 0.63 0.12 -0.55 8.29 8.29 2b7hC1 TYR 89 HA 0.03 0.08 0.28 -0.75 4.56 4.20 2b7hC1 TYR 89 HB2 -0.01 0.10 0.15 -0.04 3.06 3.26 2b7hC1 TYR 89 HB3 0.00 -0.05 0.02 -0.04 2.98 2.91 2b7hC1 TYR 89 HD2 -0.00 -0.00 0.01 -0.04 7.15 7.11 2b7hC1 TYR 89 HE2 -0.01 0.02 0.02 -0.04 6.85 6.83 2b7hC1 LYS 90 H 0.07 0.30 0.06 -0.55 8.42 8.30 2b7hC1 LYS 90 HA 0.05 0.11 0.65 -0.75 4.32 4.38 2b7hC1 LYS 90 HB2 0.04 -0.09 0.09 -0.04 1.87 1.87 2b7hC1 LYS 90 HB3 -0.02 0.07 0.17 -0.04 1.79 1.96 2b7hC1 LYS 90 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.42 2b7hC1 LYS 90 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 2b7hC1 LYS 90 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.59 2b7hC1 LYS 90 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.59 2b7hC1 LYS 90 HE2 -0.07 0.05 -0.06 -0.04 2.99 2.86 2b7hC1 LYS 90 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2b7hC1 LEU 91 H -0.01 0.64 0.17 -0.55 8.37 8.63 2b7hC1 LEU 91 HA 0.00 0.10 0.54 -0.75 4.35 4.24 2b7hC1 LEU 91 HB2 -0.06 0.03 0.15 -0.04 1.64 1.71 2b7hC1 LEU 91 HB3 -0.05 -0.03 0.06 -0.04 1.64 1.58 2b7hC1 LEU 91 HG -0.15 0.04 -0.04 -0.04 1.64 1.44 2b7hC1 LEU 91 HD13 -0.52 -0.04 -0.10 -0.04 0.93 0.23 2b7hC1 LEU 91 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.65 2b7hC1 ARG 92 H 0.12 0.11 -0.45 -0.55 8.46 7.69 2b7hC1 ARG 92 HA 0.31 0.20 0.35 -0.75 4.34 4.44 2b7hC1 ARG 92 HB2 0.13 0.11 -0.06 -0.04 1.90 2.04 2b7hC1 ARG 92 HB3 0.14 -0.14 0.18 -0.04 1.80 1.95 2b7hC1 ARG 92 HG2 0.11 -0.14 -0.01 -0.04 1.67 1.59 2b7hC1 ARG 92 HG3 0.19 0.18 0.03 -0.04 1.67 2.03 2b7hC1 ARG 92 HD2 0.10 0.03 -0.06 -0.04 3.22 3.25 2b7hC1 ARG 92 HD3 0.10 -0.06 -0.76 -0.04 3.22 2.46 2b7hC1 VAL 93 H 0.24 0.49 -0.03 -0.55 8.24 8.39 2b7hC1 VAL 93 HA 0.06 0.02 0.39 -0.75 4.13 3.85 2b7hC1 VAL 93 HB 0.31 0.01 0.04 -0.04 2.12 2.44 2b7hC1 VAL 93 HG13 -0.58 0.01 -0.12 -0.04 0.97 0.25 2b7hC1 VAL 93 HG23 -0.16 0.00 -0.01 -0.04 0.95 0.74 2b7hC1 ASP 94 H 0.28 0.14 0.21 -0.55 8.40 8.48 2b7hC1 ASP 94 HA 0.04 0.17 0.58 -0.75 4.63 4.67 2b7hC1 ASP 94 HB2 0.16 0.14 0.19 -0.04 2.71 3.15 2b7hC1 ASP 94 HB3 0.14 -0.11 0.14 -0.04 2.70 2.82 2b7hC1 PRO 95 HA 0.38 0.11 0.35 -0.51 4.44 4.78 2b7hC1 PRO 95 HB2 0.05 -0.02 -0.06 -0.04 2.28 2.21 2b7hC1 PRO 95 HB3 0.07 0.06 0.05 -0.04 2.02 2.15 2b7hC1 PRO 95 HG2 -0.05 0.03 0.08 -0.04 2.03 2.05 2b7hC1 PRO 95 HG3 0.02 0.13 0.10 -0.04 2.03 2.24 2b7hC1 PRO 95 HD2 -0.05 0.03 0.24 -0.04 3.68 3.86 2b7hC1 PRO 95 HD3 -0.15 0.33 0.27 -0.04 3.65 4.06 2b7hC1 VAL 96 H 0.06 0.14 -0.32 -0.55 8.24 7.57 2b7hC1 VAL 96 HA 0.03 0.05 0.41 -0.75 4.13 3.87 2b7hC1 VAL 96 HB 0.03 0.00 0.01 -0.04 2.12 2.12 2b7hC1 VAL 96 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 2b7hC1 VAL 96 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 2b7hC1 ASN 97 H 0.04 0.67 -0.39 -0.55 8.53 8.30 2b7hC1 ASN 97 HA -0.09 0.02 0.18 -0.75 4.76 4.11 2b7hC1 ASN 97 HB2 -0.31 0.16 0.03 -0.04 2.88 2.71 2b7hC1 ASN 97 HB3 -0.19 -0.03 0.05 -0.04 2.79 2.59 2b7hC1 ASN 97 HD21 0.24 -0.01 0.03 -0.04 7.03 7.25 2b7hC1 ASN 97 HD22 -0.01 0.16 0.11 -0.04 7.74 7.97 2b7hC1 PHE 98 H 0.19 0.41 -0.29 -0.55 8.34 8.10 2b7hC1 PHE 98 HA -0.05 0.04 0.49 -0.75 4.62 4.34 2b7hC1 PHE 98 HB2 -0.03 0.19 0.10 -0.04 3.15 3.37 2b7hC1 PHE 98 HB3 -0.04 -0.04 -0.00 -0.04 3.06 2.93 2b7hC1 PHE 98 HD2 -0.05 -0.01 -0.02 -0.04 7.28 7.15 2b7hC1 PHE 98 HE2 -0.14 0.06 -0.15 -0.04 7.38 7.11 2b7hC1 PHE 98 HZ -0.04 0.02 -0.07 -0.04 7.32 7.19 2b7hC1 LYS 99 H 0.10 0.34 -0.11 -0.55 8.42 8.19 2b7hC1 LYS 99 HA 0.06 0.02 0.45 -0.75 4.32 4.09 2b7hC1 LYS 99 HB2 -0.04 0.26 0.14 -0.04 1.87 2.19 2b7hC1 LYS 99 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.68 2b7hC1 LYS 99 HG2 0.04 -0.03 0.02 -0.04 1.46 1.45 2b7hC1 LYS 99 HG3 0.05 0.05 0.05 -0.04 1.46 1.56 2b7hC1 LYS 99 HD2 -0.01 0.01 0.02 -0.04 1.69 1.68 2b7hC1 LYS 99 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 2b7hC1 LYS 99 HE2 0.02 0.01 -0.07 -0.04 2.99 2.90 2b7hC1 LYS 99 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 2b7hC1 LEU 100 H -0.12 0.26 -0.40 -0.55 8.37 7.56 2b7hC1 LEU 100 HA -0.29 0.04 0.34 -0.75 4.35 3.68 2b7hC1 LEU 100 HB2 -0.18 0.13 0.15 -0.04 1.64 1.70 2b7hC1 LEU 100 HB3 -0.56 0.01 0.01 -0.04 1.64 1.06 2b7hC1 LEU 100 HG -0.29 0.15 0.01 -0.04 1.64 1.47 2b7hC1 LEU 100 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.59 2b7hC1 LEU 100 HD23 -1.17 -0.01 -0.07 -0.04 0.89 -0.40 2b7hC1 LEU 101 H -0.09 0.59 0.06 -0.55 8.37 8.39 2b7hC1 LEU 101 HA -0.05 0.04 0.48 -0.75 4.35 4.07 2b7hC1 LEU 101 HB2 -0.12 0.03 0.10 -0.04 1.64 1.62 2b7hC1 LEU 101 HB3 -0.11 0.06 0.13 -0.04 1.64 1.68 2b7hC1 LEU 101 HG -0.13 -0.02 -0.20 -0.04 1.64 1.25 2b7hC1 LEU 101 HD13 -0.14 -0.02 -0.09 -0.04 0.93 0.65 2b7hC1 LEU 101 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.72 2b7hC1 SER 102 H -0.01 0.76 -0.19 -0.55 8.46 8.46 2b7hC1 SER 102 HA -0.26 -0.03 0.36 -0.75 4.49 3.80 2b7hC1 SER 102 HB2 0.09 0.05 0.13 -0.04 3.95 4.18 2b7hC1 SER 102 HB3 0.17 -0.08 -0.07 -0.04 3.93 3.90 2b7hC1 HIS 103 H 0.13 0.81 -0.05 -0.55 8.41 8.76 2b7hC1 HIS 103 HA 0.09 -0.04 0.55 -0.75 4.63 4.48 2b7hC1 HIS 103 HB2 0.05 -0.00 0.13 -0.04 3.26 3.41 2b7hC1 HIS 103 HB3 0.06 0.20 0.21 -0.04 3.20 3.62 2b7hC1 HIS 103 HD2 0.39 0.05 -0.08 -0.04 6.97 7.28 2b7hC1 HIS 103 HE1 0.09 -0.01 -0.03 -0.04 7.75 7.76 2b7hC1 CYS 104 H 0.03 0.57 -0.15 -0.55 8.50 8.41 2b7hC1 CYS 104 HA -0.24 -0.03 0.38 -0.75 4.58 3.94 2b7hC1 CYS 104 HB2 -0.04 0.10 0.15 -0.04 2.97 3.14 2b7hC1 CYS 104 HB3 -0.08 -0.06 0.09 -0.04 2.97 2.88 2b7hC1 LEU 105 H -0.19 0.63 -0.16 -0.55 8.37 8.11 2b7hC1 LEU 105 HA -0.14 0.01 0.63 -0.75 4.35 4.09 2b7hC1 LEU 105 HB2 -0.84 0.15 0.14 -0.04 1.64 1.05 2b7hC1 LEU 105 HB3 -0.62 -0.07 -0.03 -0.04 1.64 0.88 2b7hC1 LEU 105 HG -0.23 0.07 -0.02 -0.04 1.64 1.42 2b7hC1 LEU 105 HD13 -0.47 -0.02 -0.14 -0.04 0.93 0.26 2b7hC1 LEU 105 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 2b7hC1 LEU 106 H -0.05 0.59 -0.08 -0.55 8.37 8.29 2b7hC1 LEU 106 HA 0.28 -0.00 0.44 -0.75 4.35 4.31 2b7hC1 LEU 106 HB2 0.06 0.19 0.22 -0.04 1.64 2.08 2b7hC1 LEU 106 HB3 0.14 -0.06 -0.04 -0.04 1.64 1.65 2b7hC1 LEU 106 HG 0.46 0.10 0.01 -0.04 1.64 2.17 2b7hC1 LEU 106 HD13 0.33 -0.02 -0.01 -0.04 0.93 1.18 2b7hC1 LEU 106 HD23 0.46 -0.03 -0.08 -0.04 0.89 1.20 2b7hC1 VAL 107 H -0.25 0.66 -0.02 -0.55 8.24 8.08 2b7hC1 VAL 107 HA -0.30 -0.00 0.44 -0.75 4.13 3.51 2b7hC1 VAL 107 HB -0.27 0.05 0.13 -0.04 2.12 1.99 2b7hC1 VAL 107 HG13 -0.17 -0.01 -0.15 -0.04 0.97 0.60 2b7hC1 VAL 107 HG23 -0.37 0.02 0.01 -0.04 0.95 0.57 2b7hC1 THR 108 H -0.17 0.63 -0.25 -0.55 8.28 7.94 2b7hC1 THR 108 HA -0.15 -0.02 0.32 -0.75 4.39 3.78 2b7hC1 THR 108 HB -0.12 0.08 0.15 -0.04 4.32 4.38 2b7hC1 THR 108 HG23 -0.23 -0.00 -0.04 -0.04 1.22 0.90 2b7hC1 LEU 109 H -0.12 0.60 -0.17 -0.55 8.37 8.13 2b7hC1 LEU 109 HA -0.11 -0.01 0.42 -0.75 4.35 3.88 2b7hC1 LEU 109 HB2 0.07 0.12 0.12 -0.04 1.64 1.91 2b7hC1 LEU 109 HB3 0.14 -0.06 -0.02 -0.04 1.64 1.66 2b7hC1 LEU 109 HG 0.12 0.22 0.06 -0.04 1.64 2.00 2b7hC1 LEU 109 HD13 0.49 -0.03 -0.07 -0.04 0.93 1.28 2b7hC1 LEU 109 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.75 2b7hC1 ALA 110 H -0.58 0.66 -0.13 -0.55 8.40 7.80 2b7hC1 ALA 110 HA -0.64 0.01 0.26 -0.75 4.34 3.21 2b7hC1 ALA 110 HB3 -1.07 0.00 0.06 -0.04 1.41 0.36 2b7hC1 CYS 111 H -0.30 0.57 -0.23 -0.55 8.50 7.99 2b7hC1 CYS 111 HA -0.25 -0.02 0.32 -0.75 4.58 3.87 2b7hC1 CYS 111 HB2 -0.32 0.16 0.12 -0.04 2.97 2.89 2b7hC1 CYS 111 HB3 -0.45 -0.08 -0.01 -0.04 2.97 2.39 2b7hC1 HIS 112 H -0.22 0.32 -0.32 -0.55 8.41 7.65 2b7hC1 HIS 112 HA -0.31 0.11 0.74 -0.75 4.63 4.42 2b7hC1 HIS 112 HB2 -0.51 0.08 0.09 -0.04 3.26 2.87 2b7hC1 HIS 112 HB3 -0.53 -0.06 0.03 -0.04 3.20 2.59 2b7hC1 HIS 112 HD2 -0.58 0.36 0.06 -0.04 6.97 6.75 2b7hC1 HIS 112 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.58 2b7hC1 HIS 113 H -0.06 0.60 -0.09 -0.55 8.41 8.31 2b7hC1 HIS 113 HA 0.01 0.15 0.95 -0.75 4.63 4.99 2b7hC1 HIS 113 HB2 0.05 0.10 0.10 -0.04 3.26 3.47 2b7hC1 HIS 113 HB3 0.06 -0.21 0.11 -0.04 3.20 3.12 2b7hC1 HIS 113 HD2 -0.01 0.00 -0.09 -0.04 6.97 6.83 2b7hC1 HIS 113 HE1 0.04 0.15 -0.12 -0.04 7.75 7.78 2b7hC1 PRO 114 HA 0.06 0.14 0.37 -0.51 4.44 4.51 2b7hC1 PRO 114 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.20 2b7hC1 PRO 114 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 2b7hC1 PRO 114 HG2 -0.01 -0.09 0.06 -0.04 2.03 1.95 2b7hC1 PRO 114 HG3 -0.05 0.07 0.02 -0.04 2.03 2.02 2b7hC1 PRO 114 HD2 -0.09 0.22 -0.11 -0.04 3.68 3.66 2b7hC1 PRO 114 HD3 -0.12 0.28 -0.32 -0.04 3.65 3.46 2b7hC1 THR 115 H 0.06 0.13 -0.21 -0.55 8.28 7.72 2b7hC1 THR 115 HA 0.06 0.08 0.30 -0.75 4.39 4.08 2b7hC1 THR 115 HB 0.08 -0.01 0.01 -0.04 4.32 4.36 2b7hC1 THR 115 HG23 0.04 -0.00 -0.10 -0.04 1.22 1.12 2b7hC1 GLU 116 H 0.15 0.14 -0.20 -0.55 8.60 8.14 2b7hC1 GLU 116 HA 0.07 0.04 0.53 -0.75 4.29 4.18 2b7hC1 GLU 116 HB2 0.15 0.12 0.06 -0.04 2.09 2.38 2b7hC1 GLU 116 HB3 0.08 -0.05 0.05 -0.04 1.99 2.03 2b7hC1 GLU 116 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 2b7hC1 GLU 116 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 2b7hC1 PHE 117 H 0.23 0.38 -0.59 -0.55 8.34 7.81 2b7hC1 PHE 117 HA 0.06 -0.01 0.16 -0.75 4.62 4.07 2b7hC1 PHE 117 HB2 0.04 0.15 -0.07 -0.04 3.15 3.24 2b7hC1 PHE 117 HB3 0.02 0.05 0.15 -0.04 3.06 3.24 2b7hC1 PHE 117 HD2 0.02 0.00 -0.08 -0.04 7.28 7.18 2b7hC1 PHE 117 HE2 -0.14 -0.03 -0.04 -0.04 7.38 7.13 2b7hC1 PHE 117 HZ -0.65 -0.04 -0.05 -0.04 7.32 6.54 2b7hC1 THR 118 H -0.00 0.47 -0.05 -0.55 8.28 8.15 2b7hC1 THR 118 HA 0.02 0.19 0.49 -0.75 4.39 4.32 2b7hC1 THR 118 HB -0.01 -0.04 0.18 -0.04 4.32 4.40 2b7hC1 THR 118 HG23 0.02 0.06 0.02 -0.04 1.22 1.28 2b7hC1 PRO 119 HA -0.06 0.12 0.54 -0.51 4.44 4.54 2b7hC1 PRO 119 HB2 -0.04 -0.03 0.10 -0.04 2.28 2.27 2b7hC1 PRO 119 HB3 -0.05 0.06 0.09 -0.04 2.02 2.09 2b7hC1 PRO 119 HG2 -0.00 0.05 0.11 -0.04 2.03 2.15 2b7hC1 PRO 119 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 2b7hC1 PRO 119 HD2 -0.01 0.07 0.25 -0.04 3.68 3.95 2b7hC1 PRO 119 HD3 0.02 0.25 0.21 -0.04 3.65 4.09 2b7hC1 ALA 120 H -0.04 0.16 -0.11 -0.55 8.40 7.85 2b7hC1 ALA 120 HA -0.05 0.08 0.39 -0.75 4.34 4.00 2b7hC1 ALA 120 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 2b7hC1 VAL 121 H -0.07 0.10 -0.23 -0.55 8.24 7.49 2b7hC1 VAL 121 HA -0.04 0.02 0.56 -0.75 4.13 3.92 2b7hC1 VAL 121 HB -0.08 0.05 0.27 -0.04 2.12 2.31 2b7hC1 VAL 121 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 2b7hC1 VAL 121 HG23 -0.01 -0.01 0.11 -0.04 0.95 1.00 2b7hC1 HIS 122 H -0.30 0.78 -0.10 -0.55 8.41 8.24 2b7hC1 HIS 122 HA -0.50 0.01 0.46 -0.75 4.63 3.85 2b7hC1 HIS 122 HB2 -1.04 0.13 0.02 -0.04 3.26 2.33 2b7hC1 HIS 122 HB3 -0.29 0.15 0.20 -0.04 3.20 3.22 2b7hC1 HIS 122 HD2 0.01 0.03 -0.04 -0.04 6.97 6.93 2b7hC1 HIS 122 HE1 0.19 -0.02 -0.05 -0.04 7.75 7.82 2b7hC1 ALA 123 H -0.07 0.64 -0.13 -0.55 8.40 8.30 2b7hC1 ALA 123 HA -0.01 0.02 0.49 -0.75 4.34 4.08 2b7hC1 ALA 123 HB3 -0.06 0.02 0.07 -0.04 1.41 1.39 2b7hC1 SER 124 H -0.02 0.56 -0.06 -0.55 8.46 8.39 2b7hC1 SER 124 HA -0.00 -0.01 0.58 -0.75 4.49 4.31 2b7hC1 SER 124 HB2 -0.02 0.09 0.14 -0.04 3.95 4.11 2b7hC1 SER 124 HB3 -0.04 0.01 0.10 -0.04 3.93 3.97 2b7hC1 LEU 125 H 0.02 0.76 -0.15 -0.55 8.37 8.45 2b7hC1 LEU 125 HA -0.08 0.00 0.51 -0.75 4.35 4.03 2b7hC1 LEU 125 HB2 0.15 0.13 0.17 -0.04 1.64 2.06 2b7hC1 LEU 125 HB3 0.17 -0.06 -0.03 -0.04 1.64 1.68 2b7hC1 LEU 125 HG 0.07 0.09 -0.03 -0.04 1.64 1.73 2b7hC1 LEU 125 HD13 0.33 -0.01 -0.12 -0.04 0.93 1.10 2b7hC1 LEU 125 HD23 0.12 -0.02 -0.01 -0.04 0.89 0.95 2b7hC1 ASP 126 H 0.16 0.78 -0.04 -0.55 8.40 8.76 2b7hC1 ASP 126 HA 0.27 0.00 0.46 -0.75 4.63 4.61 2b7hC1 ASP 126 HB2 0.27 0.07 0.12 -0.04 2.71 3.13 2b7hC1 ASP 126 HB3 0.11 0.13 0.20 -0.04 2.70 3.10 2b7hC1 LYS 127 H 0.05 0.67 -0.13 -0.55 8.42 8.46 2b7hC1 LYS 127 HA 0.04 -0.00 0.38 -0.75 4.32 3.98 2b7hC1 LYS 127 HB2 0.02 0.11 0.20 -0.04 1.87 2.17 2b7hC1 LYS 127 HB3 0.02 -0.06 -0.09 -0.04 1.79 1.63 2b7hC1 LYS 127 HG2 0.01 -0.03 0.01 -0.04 1.46 1.42 2b7hC1 LYS 127 HG3 0.01 0.08 0.05 -0.04 1.46 1.56 2b7hC1 LYS 127 HD2 -0.00 -0.07 -0.00 -0.04 1.69 1.58 2b7hC1 LYS 127 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2b7hC1 LYS 127 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 2b7hC1 LYS 127 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.88 2b7hC1 PHE 128 H 0.07 0.52 -0.34 -0.55 8.34 8.03 2b7hC1 PHE 128 HA -0.12 -0.02 0.41 -0.75 4.62 4.13 2b7hC1 PHE 128 HB2 -0.22 0.01 0.12 -0.04 3.15 3.02 2b7hC1 PHE 128 HB3 -0.46 0.13 0.26 -0.04 3.06 2.94 2b7hC1 PHE 128 HD2 -0.60 0.00 -0.00 -0.04 7.28 6.64 2b7hC1 PHE 128 HE2 -0.38 0.00 -0.16 -0.04 7.38 6.80 2b7hC1 PHE 128 HZ -0.46 0.14 0.02 -0.04 7.32 6.98 2b7hC1 PHE 129 H -0.24 0.77 0.03 -0.55 8.34 8.35 2b7hC1 PHE 129 HA -0.40 -0.01 0.42 -0.75 4.62 3.87 2b7hC1 PHE 129 HB2 0.06 0.08 0.12 -0.04 3.15 3.36 2b7hC1 PHE 129 HB3 -0.00 -0.08 0.05 -0.04 3.06 2.99 2b7hC1 PHE 129 HD2 -0.05 -0.02 -0.07 -0.04 7.28 7.10 2b7hC1 PHE 129 HE2 0.37 -0.02 -0.13 -0.04 7.38 7.56 2b7hC1 PHE 129 HZ 0.60 0.00 -0.09 -0.04 7.32 7.79 2b7hC1 THR 130 H 0.08 0.75 -0.18 -0.55 8.28 8.38 2b7hC1 THR 130 HA 0.03 -0.02 0.49 -0.75 4.39 4.14 2b7hC1 THR 130 HB 0.03 0.12 0.09 -0.04 4.32 4.52 2b7hC1 THR 130 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 2b7hC1 ALA 131 H -0.05 0.65 -0.15 -0.55 8.40 8.30 2b7hC1 ALA 131 HA -0.05 -0.00 0.52 -0.75 4.34 4.06 2b7hC1 ALA 131 HB3 -0.03 0.02 0.13 -0.04 1.41 1.50 2b7hC1 VAL 132 H -0.23 0.62 -0.07 -0.55 8.24 8.00 2b7hC1 VAL 132 HA -0.15 0.00 0.44 -0.75 4.13 3.67 2b7hC1 VAL 132 HB -0.26 0.11 0.18 -0.04 2.12 2.10 2b7hC1 VAL 132 HG13 -0.10 -0.02 -0.14 -0.04 0.97 0.68 2b7hC1 VAL 132 HG23 -0.55 0.01 -0.01 -0.04 0.95 0.36 2b7hC1 SER 133 H -0.08 0.58 -0.19 -0.55 8.46 8.22 2b7hC1 SER 133 HA -0.30 -0.01 0.33 -0.75 4.49 3.76 2b7hC1 SER 133 HB2 -0.04 0.12 0.15 -0.04 3.95 4.15 2b7hC1 SER 133 HB3 -0.08 -0.07 -0.06 -0.04 3.93 3.68 2b7hC1 THR 134 H -0.12 0.61 -0.17 -0.55 8.28 8.05 2b7hC1 THR 134 HA -0.14 -0.00 0.37 -0.75 4.39 3.87 2b7hC1 THR 134 HB -0.08 0.14 0.15 -0.04 4.32 4.49 2b7hC1 THR 134 HG23 -0.06 -0.02 -0.09 -0.04 1.22 1.01 2b7hC1 VAL 135 H -0.14 0.49 -0.26 -0.55 8.24 7.78 2b7hC1 VAL 135 HA -0.12 0.01 0.47 -0.75 4.13 3.74 2b7hC1 VAL 135 HB -0.12 0.16 0.11 -0.04 2.12 2.23 2b7hC1 VAL 135 HG13 -0.08 0.02 -0.21 -0.04 0.97 0.66 2b7hC1 VAL 135 HG23 -0.07 -0.00 -0.08 -0.04 0.95 0.76 2b7hC1 LEU 136 H -0.27 0.60 -0.10 -0.55 8.37 8.05 2b7hC1 LEU 136 HA -0.22 -0.02 0.30 -0.75 4.35 3.66 2b7hC1 LEU 136 HB2 -0.59 0.05 0.07 -0.04 1.64 1.12 2b7hC1 LEU 136 HB3 -0.31 -0.05 0.09 -0.04 1.64 1.32 2b7hC1 LEU 136 HG -0.17 0.24 0.01 -0.04 1.64 1.68 2b7hC1 LEU 136 HD13 -0.13 -0.03 -0.08 -0.04 0.93 0.65 2b7hC1 LEU 136 HD23 -0.11 -0.01 -0.19 -0.04 0.89 0.55 2b7hC1 THR 137 H -0.36 0.35 -0.65 -0.55 8.28 7.07 2b7hC1 THR 137 HA -0.43 0.18 0.92 -0.75 4.39 4.32 2b7hC1 THR 137 HB 0.15 -0.09 0.14 -0.04 4.32 4.48 2b7hC1 THR 137 HG23 -0.52 0.02 -0.10 -0.04 1.22 0.58 2b7hC1 SER 138 H -0.24 0.56 -0.16 -0.55 8.46 8.07 2b7hC1 SER 138 HA -0.10 0.02 0.33 -0.75 4.49 3.98 2b7hC1 SER 138 HB2 -0.08 -0.08 0.14 -0.04 3.95 3.88 2b7hC1 SER 138 HB3 -0.11 0.09 0.22 -0.04 3.93 4.09 2b7hC1 LYS 139 H -0.40 0.18 -0.53 -0.55 8.42 7.12 2b7hC1 LYS 139 HA -0.15 0.13 0.67 -0.75 4.32 4.22 2b7hC1 LYS 139 HB2 -0.78 0.06 -0.01 -0.04 1.87 1.10 2b7hC1 LYS 139 HB3 -0.74 -0.00 0.11 -0.04 1.79 1.11 2b7hC1 LYS 139 HG2 -0.28 -0.01 -0.19 -0.04 1.46 0.94 2b7hC1 LYS 139 HG3 -0.41 -0.03 -0.23 -0.04 1.46 0.75 2b7hC1 LYS 139 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.65 2b7hC1 LYS 139 HD3 -0.08 0.07 -0.10 -0.04 1.68 1.53 2b7hC1 LYS 139 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2b7hC1 LYS 139 HE3 -0.08 0.01 -0.12 -0.04 2.99 2.77 2b7hC1 TYR 140 H -0.25 0.56 -0.27 -0.55 8.29 7.77 2b7hC1 TYR 140 HA -0.01 0.14 0.78 -0.75 4.56 4.72 2b7hC1 TYR 140 HB2 -0.05 0.11 0.05 -0.04 3.06 3.13 2b7hC1 TYR 140 HB3 -0.01 -0.07 0.10 -0.04 2.98 2.96 2b7hC1 TYR 140 HD2 -0.03 0.00 0.05 -0.04 7.15 7.13 2b7hC1 TYR 140 HE2 0.04 0.09 0.02 -0.04 6.85 6.95 2b7hC1 ARG 141 H 0.01 0.29 -0.33 -0.55 8.46 7.87 2b7hC1 ARG 141 HA 0.05 0.20 0.60 -0.75 4.34 4.44 2b7hC1 ARG 141 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 2b7hC1 ARG 141 HB3 0.03 0.01 -0.05 -0.04 1.80 1.75 2b7hC1 ARG 141 HG2 -0.01 0.00 0.04 -0.04 1.67 1.66 2b7hC1 ARG 141 HG3 -0.02 0.04 0.10 -0.04 1.67 1.75 2b7hC1 ARG 141 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.13 2b7hC1 ARG 141 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13