============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 2 0.840 1.727 5.340 -44.196 -99.200 -91.000 TYR 4 0.840 -4.835 7.832 -38.883 -99.200 -91.000 PHE 21 1.000 9.479 -3.055 -25.251 -99.200 -91.000 TYR 23 0.840 15.932 -8.136 -33.864 -99.200 -91.000 TYR 25 0.840 5.916 -4.028 -31.431 -99.200 -91.000 PHE 30 1.000 13.546 0.728 -42.829 -99.200 -91.000 PHE 34 1.000 18.157 9.451 -39.520 -99.200 -91.000 PHE 42 1.000 43.947 18.010 -21.967 -99.200 -91.000 TYR 49 0.840 48.526 32.766 -7.687 -99.200 -91.000 PHE 55 1.000 52.708 28.920 -4.397 -99.200 -91.000 HIS 58 0.900 50.517 21.877 -17.473 -99.200 -91.000 TRP 62 1.040 39.830 19.898 -19.403 -99.200 -91.000 TRP6 62 1.020 39.795 17.599 -19.968 -99.200 -91.000 PHE 70 1.000 23.442 14.921 -27.533 -99.200 -91.000 PHE 77 1.000 14.523 9.954 -29.370 -99.200 -91.000 PHE 78 1.000 12.620 13.789 -26.578 -99.200 -91.000 PHE 84 1.000 7.290 10.935 -24.699 -99.200 -91.000 PHE 88 1.000 10.741 0.517 -13.692 -99.200 -91.000 PHE 96 1.000 10.364 3.663 -9.795 -99.200 -91.000 TRP 102 1.040 12.567 12.387 -18.694 -99.200 -91.000 TRP6 102 1.020 10.599 11.717 -19.793 -99.200 -91.000 TYR 111 0.840 -7.348 14.818 -23.952 -99.200 -91.000 TYR 144 0.840 3.500 11.602 -13.210 -99.200 -91.000 TYR 148 0.840 4.658 -1.257 -13.506 -99.200 -91.000 PHE 149 1.000 1.108 -2.889 -20.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f7sA1 ASP 5 HA -0.06 -0.04 0.12 -0.75 4.63 3.89 2f7sA1 ASP 5 HB2 -0.05 -0.02 0.04 -0.04 2.71 2.64 2f7sA1 ASP 5 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.58 2f7sA1 TYR 6 H -0.44 0.27 0.09 -0.55 8.29 7.66 2f7sA1 TYR 6 HA -0.02 0.15 0.68 -0.75 4.56 4.61 2f7sA1 TYR 6 HB2 0.00 -0.05 0.04 -0.04 3.06 3.01 2f7sA1 TYR 6 HB3 -0.00 0.03 -0.03 -0.04 2.98 2.94 2f7sA1 TYR 6 HD2 -0.02 -0.02 -0.56 -0.04 7.15 6.51 2f7sA1 TYR 6 HE2 0.00 -0.01 -0.13 -0.04 6.85 6.67 2f7sA1 ASP 7 H 0.11 0.10 0.09 -0.55 8.40 8.16 2f7sA1 ASP 7 HA -0.17 0.15 0.65 -0.75 4.63 4.52 2f7sA1 ASP 7 HB2 -0.02 -0.04 0.14 -0.04 2.71 2.75 2f7sA1 ASP 7 HB3 -0.40 0.03 0.03 -0.04 2.70 2.32 2f7sA1 TYR 8 H 0.15 0.08 0.07 -0.55 8.29 8.04 2f7sA1 TYR 8 HA 0.11 0.22 0.95 -0.75 4.56 5.08 2f7sA1 TYR 8 HB2 0.02 -0.06 0.01 -0.04 3.06 2.99 2f7sA1 TYR 8 HB3 0.01 0.09 -0.18 -0.04 2.98 2.86 2f7sA1 TYR 8 HD2 0.04 -0.01 -0.04 -0.04 7.15 7.11 2f7sA1 TYR 8 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 2f7sA1 LEU 9 H 0.13 0.24 0.10 -0.55 8.37 8.29 2f7sA1 LEU 9 HA -0.24 0.11 0.83 -0.75 4.35 4.30 2f7sA1 LEU 9 HB2 -0.30 0.00 0.02 -0.04 1.64 1.32 2f7sA1 LEU 9 HB3 0.02 0.02 0.14 -0.04 1.64 1.77 2f7sA1 LEU 9 HG -0.04 0.02 -0.28 -0.04 1.64 1.29 2f7sA1 LEU 9 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.72 2f7sA1 LEU 9 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 2f7sA1 ILE 10 H -0.05 0.22 0.04 -0.55 8.25 7.92 2f7sA1 ILE 10 HA -0.01 0.20 0.90 -0.75 4.18 4.52 2f7sA1 ILE 10 HB -0.01 -0.03 0.07 -0.04 1.89 1.88 2f7sA1 ILE 10 HG12 0.04 -0.09 -0.54 -0.04 1.49 0.86 2f7sA1 ILE 10 HG13 -0.02 -0.01 -0.14 -0.04 1.21 1.00 2f7sA1 ILE 10 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.67 2f7sA1 ILE 10 HD13 -0.07 0.06 -0.13 -0.04 0.88 0.70 2f7sA1 LYS 11 H -0.02 0.26 0.13 -0.55 8.42 8.24 2f7sA1 LYS 11 HA -0.02 0.07 0.76 -0.75 4.32 4.37 2f7sA1 LYS 11 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.83 2f7sA1 LYS 11 HB3 -0.03 0.19 0.27 -0.04 1.79 2.17 2f7sA1 LYS 11 HG2 -0.09 -0.10 -0.29 -0.04 1.46 0.94 2f7sA1 LYS 11 HG3 -0.07 -0.03 0.00 -0.04 1.46 1.32 2f7sA1 LYS 11 HD2 -0.05 -0.08 -0.05 -0.04 1.69 1.46 2f7sA1 LYS 11 HD3 -0.07 0.10 -0.40 -0.04 1.68 1.27 2f7sA1 LYS 11 HE2 -0.26 -0.04 -0.06 -0.04 2.99 2.59 2f7sA1 LYS 11 HE3 -0.11 -0.15 -0.01 -0.04 2.99 2.67 2f7sA1 LEU 12 H -0.02 0.17 0.24 -0.55 8.37 8.21 2f7sA1 LEU 12 HA -0.02 0.24 1.05 -0.75 4.35 4.87 2f7sA1 LEU 12 HB2 -0.00 -0.05 -0.00 -0.04 1.64 1.55 2f7sA1 LEU 12 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.60 2f7sA1 LEU 12 HG -0.01 0.06 -0.18 -0.04 1.64 1.47 2f7sA1 LEU 12 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2f7sA1 LEU 12 HD23 -0.03 0.02 -0.24 -0.04 0.89 0.60 2f7sA1 LEU 13 H 0.07 0.54 0.39 -0.55 8.37 8.82 2f7sA1 LEU 13 HA -0.10 0.18 0.90 -0.75 4.35 4.57 2f7sA1 LEU 13 HB2 0.01 -0.09 -0.01 -0.04 1.64 1.51 2f7sA1 LEU 13 HB3 -0.27 0.02 -0.03 -0.04 1.64 1.33 2f7sA1 LEU 13 HG -0.07 -0.04 -0.22 -0.04 1.64 1.26 2f7sA1 LEU 13 HD13 -0.51 -0.00 -0.12 -0.04 0.93 0.26 2f7sA1 LEU 13 HD23 -1.00 0.10 -0.09 -0.04 0.89 -0.13 2f7sA1 ALA 14 H 0.06 0.20 0.13 -0.55 8.40 8.24 2f7sA1 ALA 14 HA -0.06 0.22 0.99 -0.75 4.34 4.74 2f7sA1 ALA 14 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 2f7sA1 LEU 15 H -0.12 0.53 0.24 -0.55 8.37 8.47 2f7sA1 LEU 15 HA -0.18 0.17 0.85 -0.75 4.35 4.44 2f7sA1 LEU 15 HB2 -0.39 -0.04 -0.01 -0.04 1.64 1.16 2f7sA1 LEU 15 HB3 -0.60 -0.01 0.04 -0.04 1.64 1.03 2f7sA1 LEU 15 HG -0.17 -0.08 -0.48 -0.04 1.64 0.87 2f7sA1 LEU 15 HD13 -0.75 0.01 -0.12 -0.04 0.93 0.04 2f7sA1 LEU 15 HD23 -0.08 0.04 -0.08 -0.04 0.89 0.72 2f7sA1 GLY 16 H -0.25 0.21 0.15 -0.55 8.43 7.99 2f7sA1 GLY 16 HA2 -0.17 0.04 0.43 -0.51 4.01 3.80 2f7sA1 GLY 16 HA3 -0.11 0.17 0.78 -0.51 4.01 4.34 2f7sA1 ASP 17 H -0.05 0.14 0.20 -0.55 8.40 8.14 2f7sA1 ASP 17 HA -0.05 0.08 0.52 -0.75 4.63 4.43 2f7sA1 ASP 17 HB2 0.01 -0.07 0.13 -0.04 2.71 2.73 2f7sA1 ASP 17 HB3 -0.00 0.07 0.11 -0.04 2.70 2.83 2f7sA1 SER 18 H -0.02 0.13 0.17 -0.55 8.46 8.20 2f7sA1 SER 18 HA -0.02 0.06 0.56 -0.75 4.49 4.33 2f7sA1 SER 18 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 2f7sA1 SER 18 HB3 -0.02 0.07 0.14 -0.04 3.93 4.08 2f7sA1 GLY 19 H -0.00 0.13 0.15 -0.55 8.43 8.16 2f7sA1 GLY 19 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 2f7sA1 GLY 19 HA3 0.01 0.17 0.40 -0.51 4.01 4.08 2f7sA1 VAL 20 H -0.00 0.32 -0.68 -0.55 8.24 7.33 2f7sA1 VAL 20 HA 0.02 0.05 0.31 -0.75 4.13 3.75 2f7sA1 VAL 20 HB -0.02 0.21 -0.04 -0.04 2.12 2.23 2f7sA1 VAL 20 HG13 -0.02 -0.00 -0.48 -0.04 0.97 0.42 2f7sA1 VAL 20 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.90 2f7sA1 GLY 21 H 0.01 -0.09 -0.15 -0.55 8.43 7.65 2f7sA1 GLY 21 HA2 0.04 0.04 0.13 -0.51 4.01 3.71 2f7sA1 GLY 21 HA3 0.04 0.21 0.86 -0.51 4.01 4.61 2f7sA1 LYS 22 H 0.00 0.02 0.03 -0.55 8.42 7.92 2f7sA1 LYS 22 HA -0.01 0.13 0.15 -0.75 4.32 3.83 2f7sA1 LYS 22 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.84 2f7sA1 LYS 22 HB3 -0.01 0.12 -0.06 -0.04 1.79 1.80 2f7sA1 LYS 22 HG2 -0.09 0.10 -0.15 -0.04 1.46 1.28 2f7sA1 LYS 22 HG3 -0.05 -0.16 -0.08 -0.04 1.46 1.13 2f7sA1 LYS 22 HD2 -0.06 0.14 -0.44 -0.04 1.69 1.29 2f7sA1 LYS 22 HD3 -0.10 0.03 -0.57 -0.04 1.68 1.00 2f7sA1 LYS 22 HE2 -0.04 -0.06 -0.06 -0.04 2.99 2.79 2f7sA1 LYS 22 HE3 -0.08 0.11 -0.07 -0.04 2.99 2.91 2f7sA1 THR 23 H 0.04 0.03 -0.07 -0.55 8.28 7.74 2f7sA1 THR 23 HA 0.07 0.16 0.20 -0.75 4.39 4.07 2f7sA1 THR 23 HB 0.04 -0.04 0.02 -0.04 4.32 4.30 2f7sA1 THR 23 HG23 0.02 0.04 -0.02 -0.04 1.22 1.21 2f7sA1 THR 24 H 0.09 -0.04 -0.34 -0.55 8.28 7.44 2f7sA1 THR 24 HA 0.13 0.10 0.33 -0.75 4.39 4.20 2f7sA1 THR 24 HB 0.09 0.03 0.07 -0.04 4.32 4.47 2f7sA1 THR 24 HG23 0.05 0.02 -0.18 -0.04 1.22 1.07 2f7sA1 PHE 25 H 0.22 0.60 -0.03 -0.55 8.34 8.58 2f7sA1 PHE 25 HA 0.02 -0.08 0.36 -0.75 4.62 4.17 2f7sA1 PHE 25 HB2 -0.00 -0.02 0.05 -0.04 3.15 3.14 2f7sA1 PHE 25 HB3 0.01 0.21 0.10 -0.04 3.06 3.34 2f7sA1 PHE 25 HD2 -0.02 -0.03 -0.21 -0.04 7.28 6.98 2f7sA1 PHE 25 HE2 -0.12 -0.00 -0.14 -0.04 7.38 7.08 2f7sA1 PHE 25 HZ -0.14 0.03 -0.06 -0.04 7.32 7.11 2f7sA1 LEU 26 H 0.26 0.53 -0.25 -0.55 8.37 8.36 2f7sA1 LEU 26 HA 0.25 0.01 0.35 -0.75 4.35 4.21 2f7sA1 LEU 26 HB2 0.15 0.12 0.16 -0.04 1.64 2.03 2f7sA1 LEU 26 HB3 0.16 0.02 0.05 -0.04 1.64 1.83 2f7sA1 LEU 26 HG 0.18 0.12 0.04 -0.04 1.64 1.94 2f7sA1 LEU 26 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.95 2f7sA1 LEU 26 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.97 2f7sA1 TYR 27 H 0.22 0.46 -0.03 -0.55 8.29 8.39 2f7sA1 TYR 27 HA 0.03 0.04 0.37 -0.75 4.56 4.24 2f7sA1 TYR 27 HB2 0.02 0.01 0.12 -0.04 3.06 3.18 2f7sA1 TYR 27 HB3 0.01 0.03 0.16 -0.04 2.98 3.14 2f7sA1 TYR 27 HD2 0.00 -0.03 0.05 -0.04 7.15 7.13 2f7sA1 TYR 27 HE2 -0.00 -0.04 -0.12 -0.04 6.85 6.65 2f7sA1 ARG 28 H 0.02 0.66 -0.03 -0.55 8.46 8.56 2f7sA1 ARG 28 HA -0.26 0.00 0.38 -0.75 4.34 3.71 2f7sA1 ARG 28 HB2 -0.10 -0.01 0.06 -0.04 1.90 1.82 2f7sA1 ARG 28 HB3 -0.19 0.12 0.12 -0.04 1.80 1.80 2f7sA1 ARG 28 HG2 -0.15 -0.17 0.04 -0.04 1.67 1.35 2f7sA1 ARG 28 HG3 -0.16 -0.01 -0.14 -0.04 1.67 1.32 2f7sA1 ARG 28 HD2 -0.18 0.01 0.07 -0.04 3.22 3.08 2f7sA1 ARG 28 HD3 -0.11 0.13 -0.04 -0.04 3.22 3.17 2f7sA1 TYR 29 H 0.02 0.34 -0.52 -0.55 8.29 7.58 2f7sA1 TYR 29 HA -0.18 -0.00 0.32 -0.75 4.56 3.94 2f7sA1 TYR 29 HB2 -0.37 -0.13 -0.03 -0.04 3.06 2.49 2f7sA1 TYR 29 HB3 -0.11 0.12 0.16 -0.04 2.98 3.11 2f7sA1 TYR 29 HD2 -0.07 -0.04 -0.12 -0.04 7.15 6.88 2f7sA1 TYR 29 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.73 2f7sA1 THR 30 H 0.09 0.59 0.18 -0.55 8.28 8.59 2f7sA1 THR 30 HA -0.27 0.03 0.44 -0.75 4.39 3.83 2f7sA1 THR 30 HB 0.07 -0.06 -0.04 -0.04 4.32 4.25 2f7sA1 THR 30 HG23 0.15 -0.01 0.04 -0.04 1.22 1.36 2f7sA1 ASP 31 H -0.05 0.49 -0.11 -0.55 8.40 8.18 2f7sA1 ASP 31 HA -0.14 0.01 0.30 -0.75 4.63 4.05 2f7sA1 ASP 31 HB2 -0.17 0.12 -0.18 -0.04 2.71 2.44 2f7sA1 ASP 31 HB3 -0.10 0.05 0.18 -0.04 2.70 2.79 2f7sA1 ASN 32 H 0.20 0.24 -0.11 -0.55 8.53 8.31 2f7sA1 ASN 32 HA 0.11 0.07 0.28 -0.75 4.76 4.46 2f7sA1 ASN 32 HB2 0.06 -0.07 0.16 -0.04 2.88 2.99 2f7sA1 ASN 32 HB3 0.04 0.22 -0.07 -0.04 2.79 2.93 2f7sA1 ASN 32 HD21 0.12 0.01 -0.04 -0.04 7.03 7.07 2f7sA1 ASN 32 HD22 0.04 0.10 -0.05 -0.04 7.74 7.78 2f7sA1 LYS 33 H 0.09 0.12 0.10 -0.55 8.42 8.17 2f7sA1 LYS 33 HA -0.06 0.21 0.45 -0.75 4.32 4.16 2f7sA1 LYS 33 HB2 0.02 -0.00 0.02 -0.04 1.87 1.87 2f7sA1 LYS 33 HB3 -0.05 0.01 0.09 -0.04 1.79 1.80 2f7sA1 LYS 33 HG2 -0.04 0.02 -0.07 -0.04 1.46 1.32 2f7sA1 LYS 33 HG3 0.08 -0.07 -0.24 -0.04 1.46 1.20 2f7sA1 LYS 33 HD2 0.05 0.01 -0.02 -0.04 1.69 1.70 2f7sA1 LYS 33 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 2f7sA1 LYS 33 HE2 0.09 0.01 -0.06 -0.04 2.99 2.99 2f7sA1 LYS 33 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 2f7sA1 PHE 34 H 0.20 0.02 -0.12 -0.55 8.34 7.89 2f7sA1 PHE 34 HA -0.02 0.01 0.51 -0.75 4.62 4.37 2f7sA1 PHE 34 HB2 0.00 -0.02 0.08 -0.04 3.15 3.17 2f7sA1 PHE 34 HB3 0.01 0.02 0.07 -0.04 3.06 3.12 2f7sA1 PHE 34 HD2 0.00 -0.00 -0.03 -0.04 7.28 7.21 2f7sA1 PHE 34 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2f7sA1 PHE 34 HZ 0.03 0.01 -0.01 -0.04 7.32 7.30 2f7sA1 ASN 35 H -0.53 0.04 0.09 -0.55 8.53 7.58 2f7sA1 ASN 35 HA -0.36 0.12 0.60 -0.75 4.76 4.36 2f7sA1 ASN 35 HB2 -0.14 0.11 -0.61 -0.04 2.88 2.20 2f7sA1 ASN 35 HB3 -0.16 -0.03 0.02 -0.04 2.79 2.57 2f7sA1 ASN 35 HD21 -0.08 -0.07 -0.02 -0.04 7.03 6.82 2f7sA1 ASN 35 HD22 -0.12 -0.02 -0.02 -0.04 7.74 7.54 2f7sA1 PRO 36 HA -0.31 0.01 0.42 -0.51 4.44 4.04 2f7sA1 PRO 36 HB2 -0.32 0.05 -0.06 -0.04 2.28 1.91 2f7sA1 PRO 36 HB3 -0.28 0.02 0.08 -0.04 2.02 1.80 2f7sA1 PRO 36 HG2 -0.26 0.08 0.04 -0.04 2.03 1.85 2f7sA1 PRO 36 HG3 -0.41 0.02 0.07 -0.04 2.03 1.67 2f7sA1 PRO 36 HD2 -0.69 0.18 0.10 -0.04 3.68 3.22 2f7sA1 PRO 36 HD3 -1.79 -0.02 0.09 -0.04 3.65 1.89 2f7sA1 LYS 37 H -0.42 0.16 0.20 -0.55 8.42 7.81 2f7sA1 LYS 37 HA -0.28 0.20 0.94 -0.75 4.32 4.43 2f7sA1 LYS 37 HB2 -0.17 -0.05 0.06 -0.04 1.87 1.67 2f7sA1 LYS 37 HB3 -0.12 -0.03 -0.07 -0.04 1.79 1.54 2f7sA1 LYS 37 HG2 -0.13 0.09 -0.16 -0.04 1.46 1.22 2f7sA1 LYS 37 HG3 -0.17 0.13 -0.17 -0.04 1.46 1.21 2f7sA1 LYS 37 HD2 -0.09 -0.05 -0.03 -0.04 1.69 1.48 2f7sA1 LYS 37 HD3 -0.07 -0.05 -0.04 -0.04 1.68 1.47 2f7sA1 LYS 37 HE2 -0.07 -0.07 -0.02 -0.04 2.99 2.79 2f7sA1 LYS 37 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.82 2f7sA1 PHE 38 H 0.01 0.26 0.09 -0.55 8.34 8.15 2f7sA1 PHE 38 HA -0.00 0.14 0.89 -0.75 4.62 4.89 2f7sA1 PHE 38 HB2 0.01 0.01 0.14 -0.04 3.15 3.27 2f7sA1 PHE 38 HB3 0.01 0.01 0.04 -0.04 3.06 3.08 2f7sA1 PHE 38 HD2 0.00 0.01 -0.02 -0.04 7.28 7.23 2f7sA1 PHE 38 HE2 -0.00 0.03 -0.09 -0.04 7.38 7.28 2f7sA1 PHE 38 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 2f7sA1 ILE 39 H 0.05 0.25 0.12 -0.55 8.25 8.13 2f7sA1 ILE 39 HA 0.06 0.15 0.88 -0.75 4.18 4.53 2f7sA1 ILE 39 HB -0.01 0.00 -0.04 -0.04 1.89 1.80 2f7sA1 ILE 39 HG12 0.02 0.01 0.03 -0.04 1.49 1.50 2f7sA1 ILE 39 HG13 0.01 0.06 -0.28 -0.04 1.21 0.96 2f7sA1 ILE 39 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 2f7sA1 ILE 39 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.74 2f7sA1 THR 40 H 0.06 0.28 0.21 -0.55 8.28 8.29 2f7sA1 THR 40 HA 0.05 0.14 0.77 -0.75 4.39 4.59 2f7sA1 THR 40 HB 0.08 0.06 -0.23 -0.04 4.32 4.19 2f7sA1 THR 40 HG23 0.13 0.00 -0.19 -0.04 1.22 1.13 2f7sA1 THR 41 H 0.04 0.17 0.16 -0.55 8.28 8.10 2f7sA1 THR 41 HA 0.02 0.24 1.12 -0.75 4.39 5.01 2f7sA1 THR 41 HB 0.01 0.08 0.06 -0.04 4.32 4.42 2f7sA1 THR 41 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 2f7sA1 VAL 42 H -0.01 0.24 0.22 -0.55 8.24 8.14 2f7sA1 VAL 42 HA 0.00 0.16 0.78 -0.75 4.13 4.32 2f7sA1 VAL 42 HB -0.10 0.03 0.10 -0.04 2.12 2.12 2f7sA1 VAL 42 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 2f7sA1 VAL 42 HG23 -0.13 -0.00 -0.02 -0.04 0.95 0.75 2f7sA1 GLY 43 H -0.01 0.48 0.32 -0.55 8.43 8.68 2f7sA1 GLY 43 HA2 0.00 0.12 0.61 -0.51 4.01 4.23 2f7sA1 GLY 43 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 2f7sA1 ILE 44 H 0.06 0.28 0.26 -0.55 8.25 8.30 2f7sA1 ILE 44 HA 0.10 0.21 0.94 -0.75 4.18 4.67 2f7sA1 ILE 44 HB 0.35 0.05 0.18 -0.04 1.89 2.43 2f7sA1 ILE 44 HG12 0.14 -0.05 0.00 -0.04 1.49 1.54 2f7sA1 ILE 44 HG13 0.24 0.01 -0.07 -0.04 1.21 1.35 2f7sA1 ILE 44 HG23 0.08 -0.03 -0.09 -0.04 0.93 0.85 2f7sA1 ILE 44 HD13 0.42 0.00 -0.05 -0.04 0.88 1.20 2f7sA1 ASP 45 H 0.17 0.59 0.41 -0.55 8.40 9.02 2f7sA1 ASP 45 HA -0.17 0.08 0.65 -0.75 4.63 4.43 2f7sA1 ASP 45 HB2 -0.22 0.05 0.07 -0.04 2.71 2.58 2f7sA1 ASP 45 HB3 -0.09 0.09 -0.20 -0.04 2.70 2.46 2f7sA1 PHE 46 H -0.82 0.19 0.20 -0.55 8.34 7.36 2f7sA1 PHE 46 HA -0.43 0.37 0.96 -0.75 4.62 4.76 2f7sA1 PHE 46 HB2 -0.84 0.02 -0.04 -0.04 3.15 2.25 2f7sA1 PHE 46 HB3 -2.58 -0.04 -0.19 -0.04 3.06 0.20 2f7sA1 PHE 46 HD2 -1.22 0.03 -0.21 -0.04 7.28 5.84 2f7sA1 PHE 46 HE2 -0.22 0.00 -0.07 -0.04 7.38 7.05 2f7sA1 PHE 46 HZ -0.11 0.00 -0.04 -0.04 7.32 7.13 2f7sA1 ARG 47 H -0.05 0.42 0.32 -0.55 8.46 8.60 2f7sA1 ARG 47 HA -0.12 0.19 0.85 -0.75 4.34 4.50 2f7sA1 ARG 47 HB2 -0.03 0.01 0.08 -0.04 1.90 1.92 2f7sA1 ARG 47 HB3 -0.03 0.04 0.10 -0.04 1.80 1.86 2f7sA1 ARG 47 HG2 -0.08 0.01 0.08 -0.04 1.67 1.64 2f7sA1 ARG 47 HG3 -0.10 0.00 -0.30 -0.04 1.67 1.22 2f7sA1 ARG 47 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.11 2f7sA1 ARG 47 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 2f7sA1 GLU 48 H -0.01 0.21 0.20 -0.55 8.60 8.45 2f7sA1 GLU 48 HA -0.03 0.46 1.13 -0.75 4.29 5.09 2f7sA1 GLU 48 HB2 0.06 -0.05 0.06 -0.04 2.09 2.12 2f7sA1 GLU 48 HB3 0.13 -0.01 -0.05 -0.04 1.99 2.02 2f7sA1 GLU 48 HG2 -0.16 0.08 -0.05 -0.04 2.34 2.16 2f7sA1 GLU 48 HG3 0.13 -0.03 -0.44 -0.04 2.34 1.96 2f7sA1 LYS 49 H -0.01 0.61 0.24 -0.55 8.42 8.72 2f7sA1 LYS 49 HA 0.05 0.07 0.58 -0.75 4.32 4.27 2f7sA1 LYS 49 HB2 0.02 0.08 -0.04 -0.04 1.87 1.89 2f7sA1 LYS 49 HB3 0.02 -0.06 -0.00 -0.04 1.79 1.71 2f7sA1 LYS 49 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.36 2f7sA1 LYS 49 HG3 0.04 0.04 -0.27 -0.04 1.46 1.23 2f7sA1 LYS 49 HD2 0.03 0.12 0.06 -0.04 1.69 1.86 2f7sA1 LYS 49 HD3 0.03 -0.00 0.15 -0.04 1.68 1.82 2f7sA1 LYS 49 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2f7sA1 LYS 49 HE3 0.02 -0.00 0.01 -0.04 2.99 2.99 2f7sA1 ARG 50 H 0.08 0.15 0.13 -0.55 8.46 8.27 2f7sA1 ARG 50 HA 0.16 0.11 0.88 -0.75 4.34 4.73 2f7sA1 ARG 50 HB2 0.06 -0.03 0.17 -0.04 1.90 2.06 2f7sA1 ARG 50 HB3 0.06 0.03 -0.09 -0.04 1.80 1.76 2f7sA1 ARG 50 HG2 0.08 -0.04 0.01 -0.04 1.67 1.68 2f7sA1 ARG 50 HG3 0.02 0.01 -0.01 -0.04 1.67 1.66 2f7sA1 ARG 50 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 2f7sA1 ARG 50 HD3 0.15 0.08 0.07 -0.04 3.22 3.48 2f7sA1 VAL 51 H 0.10 0.88 0.40 -0.55 8.24 9.06 2f7sA1 VAL 51 HA 0.07 0.12 0.89 -0.75 4.13 4.45 2f7sA1 VAL 51 HB 0.06 -0.01 -0.06 -0.04 2.12 2.07 2f7sA1 VAL 51 HG13 0.09 0.01 -0.17 -0.04 0.97 0.85 2f7sA1 VAL 51 HG23 0.05 0.00 -0.09 -0.04 0.95 0.87 2f7sA1 VAL 52 H 0.08 0.18 0.17 -0.55 8.24 8.12 2f7sA1 VAL 52 HA 0.12 0.21 1.00 -0.75 4.13 4.71 2f7sA1 VAL 52 HB 0.05 0.00 0.08 -0.04 2.12 2.21 2f7sA1 VAL 52 HG13 0.04 0.00 -0.13 -0.04 0.97 0.84 2f7sA1 VAL 52 HG23 0.04 -0.00 -0.04 -0.04 0.95 0.91 2f7sA1 TYR 53 H 0.24 0.85 0.37 -0.55 8.29 9.20 2f7sA1 TYR 53 HA 0.07 0.16 0.92 -0.75 4.56 4.96 2f7sA1 TYR 53 HB2 0.06 -0.00 -0.11 -0.04 3.06 2.97 2f7sA1 TYR 53 HB3 0.12 -0.00 0.08 -0.04 2.98 3.14 2f7sA1 TYR 53 HD2 0.05 -0.02 -0.06 -0.04 7.15 7.08 2f7sA1 TYR 53 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.68 2f7sA1 ASN 54 H -0.29 0.24 0.11 -0.55 8.53 8.05 2f7sA1 ASN 54 HA -0.15 0.24 0.88 -0.75 4.76 4.99 2f7sA1 ASN 54 HB2 -0.12 0.19 -0.19 -0.04 2.88 2.73 2f7sA1 ASN 54 HB3 -0.11 -0.03 -0.09 -0.04 2.79 2.52 2f7sA1 ASN 54 HD21 -0.05 -0.03 -0.01 -0.04 7.03 6.90 2f7sA1 ASN 54 HD22 -0.14 0.04 0.00 -0.04 7.74 7.60 2f7sA1 ALA 55 H -0.03 0.29 0.02 -0.55 8.40 8.13 2f7sA1 ALA 55 HA -0.18 0.10 0.38 -0.75 4.34 3.88 2f7sA1 ALA 55 HB3 0.10 -0.00 0.08 -0.04 1.41 1.55 2f7sA1 GLY 63 HA2 -0.04 -0.02 0.15 -0.51 4.01 3.59 2f7sA1 GLY 63 HA3 -0.03 -0.10 0.20 -0.51 4.01 3.57 2f7sA1 LYS 64 H -0.06 0.05 0.10 -0.55 8.42 7.95 2f7sA1 LYS 64 HA -0.17 -0.00 0.44 -0.75 4.32 3.83 2f7sA1 LYS 64 HB2 -0.09 -0.01 0.16 -0.04 1.87 1.89 2f7sA1 LYS 64 HB3 -0.16 -0.04 0.07 -0.04 1.79 1.62 2f7sA1 LYS 64 HG2 -0.67 0.04 -0.11 -0.04 1.46 0.68 2f7sA1 LYS 64 HG3 -0.25 -0.00 0.07 -0.04 1.46 1.23 2f7sA1 LYS 64 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 2f7sA1 LYS 64 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 2f7sA1 LYS 64 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.00 2f7sA1 LYS 64 HE3 0.12 -0.01 -0.03 -0.04 2.99 3.02 2f7sA1 ALA 65 H -0.28 0.08 0.20 -0.55 8.40 7.86 2f7sA1 ALA 65 HA -0.17 0.23 0.83 -0.75 4.34 4.49 2f7sA1 ALA 65 HB3 -0.10 0.00 0.04 -0.04 1.41 1.31 2f7sA1 PHE 66 H 0.13 1.04 0.46 -0.55 8.34 9.42 2f7sA1 PHE 66 HA 0.04 0.13 0.99 -0.75 4.62 5.02 2f7sA1 PHE 66 HB2 0.21 0.01 0.12 -0.04 3.15 3.45 2f7sA1 PHE 66 HB3 0.10 -0.00 -0.05 -0.04 3.06 3.07 2f7sA1 PHE 66 HD2 0.04 0.05 -0.02 -0.04 7.28 7.31 2f7sA1 PHE 66 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.27 2f7sA1 PHE 66 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 2f7sA1 LYS 67 H 0.15 0.18 0.15 -0.55 8.42 8.35 2f7sA1 LYS 67 HA 0.11 0.15 0.85 -0.75 4.32 4.68 2f7sA1 LYS 67 HB2 0.07 -0.02 0.20 -0.04 1.87 2.08 2f7sA1 LYS 67 HB3 0.06 0.02 0.02 -0.04 1.79 1.84 2f7sA1 LYS 67 HG2 0.04 0.02 -0.05 -0.04 1.46 1.42 2f7sA1 LYS 67 HG3 0.04 0.00 0.02 -0.04 1.46 1.47 2f7sA1 LYS 67 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 2f7sA1 LYS 67 HD3 0.02 -0.01 0.02 -0.04 1.68 1.68 2f7sA1 LYS 67 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2f7sA1 LYS 67 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2f7sA1 VAL 68 H 0.13 0.78 0.39 -0.55 8.24 9.00 2f7sA1 VAL 68 HA 0.10 0.08 0.72 -0.75 4.13 4.28 2f7sA1 VAL 68 HB 0.09 0.01 0.09 -0.04 2.12 2.26 2f7sA1 VAL 68 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 2f7sA1 VAL 68 HG23 0.10 0.02 -0.12 -0.04 0.95 0.91 2f7sA1 HIS 69 H 0.16 0.21 0.15 -0.55 8.41 8.38 2f7sA1 HIS 69 HA 0.03 0.09 0.86 -0.75 4.63 4.86 2f7sA1 HIS 69 HB2 0.03 0.01 0.08 -0.04 3.26 3.35 2f7sA1 HIS 69 HB3 0.02 -0.01 0.21 -0.04 3.20 3.38 2f7sA1 HIS 69 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.90 2f7sA1 HIS 69 HE1 0.04 -0.04 -0.09 -0.04 7.75 7.62 2f7sA1 LEU 70 H 0.04 0.60 0.32 -0.55 8.37 8.78 2f7sA1 LEU 70 HA -0.05 0.06 0.65 -0.75 4.35 4.26 2f7sA1 LEU 70 HB2 0.01 0.26 0.23 -0.04 1.64 2.10 2f7sA1 LEU 70 HB3 -0.01 -0.05 -0.09 -0.04 1.64 1.45 2f7sA1 LEU 70 HG 0.01 0.00 -0.08 -0.04 1.64 1.53 2f7sA1 LEU 70 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2f7sA1 LEU 70 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 2f7sA1 GLN 71 H -0.04 0.22 0.19 -0.55 8.47 8.29 2f7sA1 GLN 71 HA -0.07 0.43 1.03 -0.75 4.36 4.99 2f7sA1 GLN 71 HB2 -0.23 0.05 0.04 -0.04 2.15 1.97 2f7sA1 GLN 71 HB3 -0.16 0.00 -0.02 -0.04 2.02 1.80 2f7sA1 GLN 71 HG2 0.30 -0.04 -0.01 -0.04 2.40 2.61 2f7sA1 GLN 71 HG3 -0.37 -0.02 -0.14 -0.04 2.39 1.81 2f7sA1 GLN 71 HE21 -0.32 -0.02 -0.04 -0.04 6.97 6.55 2f7sA1 GLN 71 HE22 -0.40 0.03 -0.06 -0.04 7.69 7.22 2f7sA1 LEU 72 H 0.01 0.45 0.20 -0.55 8.37 8.48 2f7sA1 LEU 72 HA 0.18 0.16 0.93 -0.75 4.35 4.86 2f7sA1 LEU 72 HB2 0.03 -0.06 0.10 -0.04 1.64 1.67 2f7sA1 LEU 72 HB3 0.07 0.07 0.01 -0.04 1.64 1.74 2f7sA1 LEU 72 HG 0.04 0.00 -0.32 -0.04 1.64 1.31 2f7sA1 LEU 72 HD13 0.01 0.03 -0.24 -0.04 0.93 0.68 2f7sA1 LEU 72 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 2f7sA1 TRP 73 H 0.48 0.15 0.20 -0.55 7.97 8.25 2f7sA1 TRP 73 HA 0.11 0.33 1.16 -0.75 4.62 5.46 2f7sA1 TRP 73 HB2 0.01 -0.03 0.07 -0.04 3.23 3.24 2f7sA1 TRP 73 HB3 0.05 0.01 0.11 -0.04 3.23 3.36 2f7sA1 TRP 73 HD1 -0.04 0.03 -0.12 -0.04 7.22 7.04 2f7sA1 TRP 73 HE1 -0.29 0.03 -0.10 -0.04 10.20 9.80 2f7sA1 TRP 73 HE3 0.09 -0.00 -0.08 -0.04 7.59 7.56 2f7sA1 TRP 73 HZ2 -0.47 0.01 -0.06 -0.04 7.44 6.89 2f7sA1 TRP 73 HZ3 0.12 -0.00 -0.10 -0.04 7.13 7.10 2f7sA1 TRP 73 HH2 0.01 0.00 -0.06 -0.04 7.19 7.11 2f7sA1 ASP 74 H 0.24 0.60 0.49 -0.55 8.40 9.18 2f7sA1 ASP 74 HA 0.11 0.10 0.85 -0.75 4.63 4.93 2f7sA1 ASP 74 HB2 0.06 0.05 -0.29 -0.04 2.71 2.48 2f7sA1 ASP 74 HB3 0.04 -0.01 -0.02 -0.04 2.70 2.67 2f7sA1 THR 75 H 0.06 0.12 0.22 -0.55 8.28 8.14 2f7sA1 THR 75 HA 0.07 0.26 1.13 -0.75 4.39 5.09 2f7sA1 THR 75 HB 0.02 0.02 0.22 -0.04 4.32 4.53 2f7sA1 THR 75 HG23 0.05 0.01 -0.03 -0.04 1.22 1.21 2f7sA1 ALA 76 H 0.02 0.58 0.39 -0.55 8.40 8.84 2f7sA1 ALA 76 HA 0.02 0.06 0.65 -0.75 4.34 4.32 2f7sA1 ALA 76 HB3 0.01 0.03 -0.08 -0.04 1.41 1.33 2f7sA1 GLY 77 H 0.03 0.18 0.19 -0.55 8.43 8.28 2f7sA1 GLY 77 HA2 0.05 0.02 0.38 -0.51 4.01 3.95 2f7sA1 GLY 77 HA3 0.04 0.30 0.65 -0.51 4.01 4.49 2f7sA1 GLN 78 H 0.04 0.09 -0.23 -0.55 8.47 7.83 2f7sA1 GLN 78 HA 0.11 0.14 0.41 -0.75 4.36 4.26 2f7sA1 GLN 78 HB2 0.07 0.08 0.04 -0.04 2.15 2.31 2f7sA1 GLN 78 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 2f7sA1 GLN 78 HG2 0.05 -0.33 0.13 -0.04 2.40 2.21 2f7sA1 GLN 78 HG3 0.05 0.10 -0.01 -0.04 2.39 2.48 2f7sA1 GLN 78 HE21 0.03 0.05 0.01 -0.04 6.97 7.02 2f7sA1 GLN 78 HE22 0.03 0.04 0.01 -0.04 7.69 7.73 2f7sA1 GLU 79 H 0.06 0.08 -0.08 -0.55 8.60 8.11 2f7sA1 GLU 79 HA 0.06 0.10 0.25 -0.75 4.29 3.95 2f7sA1 GLU 79 HB2 0.04 0.08 0.08 -0.04 2.09 2.24 2f7sA1 GLU 79 HB3 0.04 -0.02 0.11 -0.04 1.99 2.08 2f7sA1 GLU 79 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 2f7sA1 GLU 79 HG3 0.04 -0.01 -0.17 -0.04 2.34 2.15 2f7sA1 ARG 80 H 0.07 0.03 -0.29 -0.55 8.46 7.72 2f7sA1 ARG 80 HA 0.05 0.09 0.44 -0.75 4.34 4.16 2f7sA1 ARG 80 HB2 0.08 0.00 0.09 -0.04 1.90 2.03 2f7sA1 ARG 80 HB3 0.07 0.05 -0.05 -0.04 1.80 1.83 2f7sA1 ARG 80 HG2 0.04 0.05 0.02 -0.04 1.67 1.74 2f7sA1 ARG 80 HG3 0.04 -0.07 0.01 -0.04 1.67 1.61 2f7sA1 ARG 80 HD2 0.05 0.02 0.02 -0.04 3.22 3.27 2f7sA1 ARG 80 HD3 0.04 0.03 0.02 -0.04 3.22 3.27 2f7sA1 PHE 81 H 0.21 0.45 -0.23 -0.55 8.34 8.21 2f7sA1 PHE 81 HA 0.02 0.06 0.52 -0.75 4.62 4.45 2f7sA1 PHE 81 HB2 0.01 0.03 0.07 -0.04 3.15 3.22 2f7sA1 PHE 81 HB3 0.02 0.07 0.20 -0.04 3.06 3.31 2f7sA1 PHE 81 HD2 0.01 0.00 -0.05 -0.04 7.28 7.20 2f7sA1 PHE 81 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.30 2f7sA1 PHE 81 HZ -0.03 0.00 -0.02 -0.04 7.32 7.23 2f7sA1 ARG 82 H 0.14 0.61 0.06 -0.55 8.46 8.72 2f7sA1 ARG 82 HA -0.06 0.03 0.47 -0.75 4.34 4.02 2f7sA1 ARG 82 HB2 0.05 0.10 0.20 -0.04 1.90 2.21 2f7sA1 ARG 82 HB3 0.02 0.02 0.02 -0.04 1.80 1.81 2f7sA1 ARG 82 HG2 0.09 -0.01 0.04 -0.04 1.67 1.74 2f7sA1 ARG 82 HG3 0.05 -0.03 -0.00 -0.04 1.67 1.64 2f7sA1 ARG 82 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2f7sA1 ARG 82 HD3 0.04 0.00 0.02 -0.04 3.22 3.24 2f7sA1 SER 83 H 0.00 0.47 -0.15 -0.55 8.46 8.24 2f7sA1 SER 83 HA -0.01 0.01 0.26 -0.75 4.49 4.00 2f7sA1 SER 83 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2f7sA1 SER 83 HB3 0.01 0.04 0.12 -0.04 3.93 4.06 2f7sA1 LEU 84 H -0.07 0.36 -0.41 -0.55 8.37 7.70 2f7sA1 LEU 84 HA -0.05 0.06 0.67 -0.75 4.35 4.27 2f7sA1 LEU 84 HB2 -0.02 0.09 0.15 -0.04 1.64 1.82 2f7sA1 LEU 84 HB3 -0.17 0.11 0.17 -0.04 1.64 1.71 2f7sA1 LEU 84 HG -0.02 -0.02 0.03 -0.04 1.64 1.59 2f7sA1 LEU 84 HD13 0.07 0.02 -0.08 -0.04 0.93 0.90 2f7sA1 LEU 84 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2f7sA1 THR 85 H -0.23 0.53 -0.06 -0.55 8.28 7.97 2f7sA1 THR 85 HA -0.06 0.04 0.50 -0.75 4.39 4.12 2f7sA1 THR 85 HB -0.10 0.10 0.17 -0.04 4.32 4.44 2f7sA1 THR 85 HG23 0.16 -0.02 0.02 -0.04 1.22 1.33 2f7sA1 THR 86 H 0.01 0.45 -0.03 -0.55 8.28 8.16 2f7sA1 THR 86 HA 0.14 0.04 0.49 -0.75 4.39 4.31 2f7sA1 THR 86 HB 0.02 0.04 0.12 -0.04 4.32 4.46 2f7sA1 THR 86 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 2f7sA1 ALA 87 H 0.01 0.56 -0.17 -0.55 8.40 8.25 2f7sA1 ALA 87 HA -0.02 -0.00 0.45 -0.75 4.34 4.01 2f7sA1 ALA 87 HB3 -0.08 0.02 0.13 -0.04 1.41 1.44 2f7sA1 PHE 88 H 0.14 0.25 -0.53 -0.55 8.34 7.65 2f7sA1 PHE 88 HA -0.14 0.02 0.42 -0.75 4.62 4.17 2f7sA1 PHE 88 HB2 -0.16 0.02 0.15 -0.04 3.15 3.11 2f7sA1 PHE 88 HB3 -0.21 0.18 0.23 -0.04 3.06 3.21 2f7sA1 PHE 88 HD2 -0.84 0.02 -0.03 -0.04 7.28 6.40 2f7sA1 PHE 88 HE2 -0.43 -0.05 -0.01 -0.04 7.38 6.84 2f7sA1 PHE 88 HZ -0.23 0.01 0.02 -0.04 7.32 7.08 2f7sA1 PHE 89 H 0.25 0.40 -0.10 -0.55 8.34 8.34 2f7sA1 PHE 89 HA -0.10 0.06 0.40 -0.75 4.62 4.22 2f7sA1 PHE 89 HB2 0.07 0.04 0.13 -0.04 3.15 3.35 2f7sA1 PHE 89 HB3 0.08 -0.05 0.07 -0.04 3.06 3.11 2f7sA1 PHE 89 HD2 0.14 0.13 0.01 -0.04 7.28 7.52 2f7sA1 PHE 89 HE2 -0.06 -0.05 -0.04 -0.04 7.38 7.19 2f7sA1 PHE 89 HZ 0.11 -0.07 -0.04 -0.04 7.32 7.27 2f7sA1 ARG 90 H 0.04 0.30 -0.43 -0.55 8.46 7.82 2f7sA1 ARG 90 HA 0.07 -0.10 0.22 -0.75 4.34 3.78 2f7sA1 ARG 90 HB2 0.02 0.14 0.11 -0.04 1.90 2.13 2f7sA1 ARG 90 HB3 -0.00 -0.01 0.00 -0.04 1.80 1.76 2f7sA1 ARG 90 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.61 2f7sA1 ARG 90 HG3 0.04 -0.03 0.01 -0.04 1.67 1.64 2f7sA1 ARG 90 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.10 2f7sA1 ARG 90 HD3 0.01 0.01 -0.11 -0.04 3.22 3.09 2f7sA1 ASP 91 H 0.04 0.08 0.23 -0.55 8.40 8.20 2f7sA1 ASP 91 HA 0.02 0.02 0.35 -0.75 4.63 4.26 2f7sA1 ASP 91 HB2 -0.00 0.14 0.07 -0.04 2.71 2.87 2f7sA1 ASP 91 HB3 0.01 -0.03 0.17 -0.04 2.70 2.81 2f7sA1 ALA 92 H 0.06 0.34 -0.15 -0.55 8.40 8.10 2f7sA1 ALA 92 HA -0.03 0.07 0.61 -0.75 4.34 4.23 2f7sA1 ALA 92 HB3 0.14 -0.00 -0.03 -0.04 1.41 1.47 2f7sA1 MET 93 H -0.05 0.52 0.35 -0.55 8.47 8.74 2f7sA1 MET 93 HA -0.11 0.25 0.94 -0.75 4.52 4.85 2f7sA1 MET 93 HB2 -0.06 0.02 0.14 -0.04 2.15 2.20 2f7sA1 MET 93 HB3 -0.09 -0.06 0.04 -0.04 2.03 1.88 2f7sA1 MET 93 HG2 -0.06 0.04 -0.00 -0.04 2.63 2.57 2f7sA1 MET 93 HG3 -0.04 0.08 -0.27 -0.04 2.56 2.29 2f7sA1 MET 93 HE3 -0.00 0.07 0.14 -0.04 2.10 2.27 2f7sA1 GLY 94 H -0.09 0.23 0.26 -0.55 8.43 8.28 2f7sA1 GLY 94 HA2 -0.28 0.40 0.87 -0.51 4.01 4.49 2f7sA1 GLY 94 HA3 -0.10 -0.05 0.24 -0.51 4.01 3.59 2f7sA1 PHE 95 H -0.18 0.70 0.32 -0.55 8.34 8.62 2f7sA1 PHE 95 HA -0.02 0.15 1.05 -0.75 4.62 5.05 2f7sA1 PHE 95 HB2 0.08 -0.04 0.12 -0.04 3.15 3.27 2f7sA1 PHE 95 HB3 0.03 -0.06 -0.07 -0.04 3.06 2.92 2f7sA1 PHE 95 HD2 0.16 0.00 -0.17 -0.04 7.28 7.24 2f7sA1 PHE 95 HE2 0.19 0.03 -0.12 -0.04 7.38 7.44 2f7sA1 PHE 95 HZ 0.23 0.04 -0.07 -0.04 7.32 7.47 2f7sA1 LEU 96 H 0.07 0.87 0.32 -0.55 8.37 9.08 2f7sA1 LEU 96 HA -0.00 0.11 0.81 -0.75 4.35 4.52 2f7sA1 LEU 96 HB2 -0.11 -0.02 0.26 -0.04 1.64 1.72 2f7sA1 LEU 96 HB3 -0.26 -0.07 0.02 -0.04 1.64 1.29 2f7sA1 LEU 96 HG -0.02 0.02 -0.17 -0.04 1.64 1.44 2f7sA1 LEU 96 HD13 -0.00 -0.00 -0.15 -0.04 0.93 0.73 2f7sA1 LEU 96 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.67 2f7sA1 LEU 97 H 0.06 0.70 0.18 -0.55 8.37 8.77 2f7sA1 LEU 97 HA -0.09 0.02 0.51 -0.75 4.35 4.04 2f7sA1 LEU 97 HB2 0.12 0.02 -0.03 -0.04 1.64 1.70 2f7sA1 LEU 97 HB3 0.10 0.07 0.13 -0.04 1.64 1.90 2f7sA1 LEU 97 HG 0.02 -0.08 -0.26 -0.04 1.64 1.28 2f7sA1 LEU 97 HD13 -0.38 -0.01 -0.10 -0.04 0.93 0.41 2f7sA1 LEU 97 HD23 0.18 0.02 -0.12 -0.04 0.89 0.93 2f7sA1 MET 98 H -0.10 0.48 0.34 -0.55 8.47 8.64 2f7sA1 MET 98 HA -0.04 0.23 0.97 -0.75 4.52 4.93 2f7sA1 MET 98 HB2 -0.13 0.23 0.20 -0.04 2.15 2.41 2f7sA1 MET 98 HB3 -0.12 -0.12 -0.09 -0.04 2.03 1.66 2f7sA1 MET 98 HG2 -0.31 -0.04 -0.20 -0.04 2.63 2.04 2f7sA1 MET 98 HG3 -0.28 0.19 -0.31 -0.04 2.56 2.11 2f7sA1 MET 98 HE3 -0.12 -0.05 -0.29 -0.04 2.10 1.60 2f7sA1 PHE 99 H -0.16 0.80 0.50 -0.55 8.34 8.93 2f7sA1 PHE 99 HA 0.01 0.09 0.53 -0.75 4.62 4.48 2f7sA1 PHE 99 HB2 0.10 -0.13 -0.16 -0.04 3.15 2.93 2f7sA1 PHE 99 HB3 0.03 0.12 -0.09 -0.04 3.06 3.08 2f7sA1 PHE 99 HD2 0.14 0.05 -0.30 -0.04 7.28 7.13 2f7sA1 PHE 99 HE2 0.17 0.01 -0.21 -0.04 7.38 7.31 2f7sA1 PHE 99 HZ 0.22 0.01 -0.12 -0.04 7.32 7.39 2f7sA1 ASP 100 H 0.28 0.19 0.13 -0.55 8.40 8.46 2f7sA1 ASP 100 HA -0.03 0.24 0.70 -0.75 4.63 4.78 2f7sA1 ASP 100 HB2 0.04 0.09 0.07 -0.04 2.71 2.86 2f7sA1 ASP 100 HB3 0.10 -0.04 0.20 -0.04 2.70 2.92 2f7sA1 LEU 101 H -0.06 0.78 0.24 -0.55 8.37 8.79 2f7sA1 LEU 101 HA 0.27 0.02 0.28 -0.75 4.35 4.16 2f7sA1 LEU 101 HB2 0.02 0.09 -0.07 -0.04 1.64 1.64 2f7sA1 LEU 101 HB3 0.07 -0.03 0.06 -0.04 1.64 1.70 2f7sA1 LEU 101 HG -0.16 -0.05 -0.15 -0.04 1.64 1.24 2f7sA1 LEU 101 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.71 2f7sA1 LEU 101 HD23 0.20 -0.00 0.01 -0.04 0.89 1.06 2f7sA1 THR 102 H 0.07 0.05 -0.70 -0.55 8.28 7.15 2f7sA1 THR 102 HA 0.05 0.19 0.84 -0.75 4.39 4.72 2f7sA1 THR 102 HB 0.03 0.14 0.13 -0.04 4.32 4.59 2f7sA1 THR 102 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.02 2f7sA1 SER 103 H 0.14 0.70 -0.17 -0.55 8.46 8.58 2f7sA1 SER 103 HA 0.06 0.21 0.93 -0.75 4.49 4.95 2f7sA1 SER 103 HB2 0.06 0.13 -0.12 -0.04 3.95 3.98 2f7sA1 SER 103 HB3 0.11 -0.03 0.22 -0.04 3.93 4.19 2f7sA1 GLN 104 H 0.05 0.31 -0.01 -0.55 8.47 8.28 2f7sA1 GLN 104 HA 0.05 0.06 0.40 -0.75 4.36 4.11 2f7sA1 GLN 104 HB2 0.01 0.13 0.06 -0.04 2.15 2.31 2f7sA1 GLN 104 HB3 0.03 -0.00 0.11 -0.04 2.02 2.11 2f7sA1 GLN 104 HG2 0.00 0.08 0.00 -0.04 2.40 2.44 2f7sA1 GLN 104 HG3 0.04 -0.05 -0.12 -0.04 2.39 2.23 2f7sA1 GLN 104 HE21 -0.21 -0.01 0.01 -0.04 6.97 6.72 2f7sA1 GLN 104 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 2f7sA1 GLN 105 H 0.05 0.16 -0.14 -0.55 8.47 8.00 2f7sA1 GLN 105 HA 0.05 0.08 0.41 -0.75 4.36 4.14 2f7sA1 GLN 105 HB2 0.03 0.04 0.10 -0.04 2.15 2.27 2f7sA1 GLN 105 HB3 0.04 0.02 -0.00 -0.04 2.02 2.03 2f7sA1 GLN 105 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 2f7sA1 GLN 105 HG3 0.02 -0.01 -0.04 -0.04 2.39 2.32 2f7sA1 GLN 105 HE21 0.02 0.04 -0.01 -0.04 6.97 6.98 2f7sA1 GLN 105 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 2f7sA1 SER 106 H 0.11 0.40 -0.35 -0.55 8.46 8.07 2f7sA1 SER 106 HA 0.06 0.08 0.55 -0.75 4.49 4.42 2f7sA1 SER 106 HB2 0.12 -0.04 0.22 -0.04 3.95 4.21 2f7sA1 SER 106 HB3 0.09 0.02 0.15 -0.04 3.93 4.16 2f7sA1 PHE 107 H 0.18 0.42 -0.13 -0.55 8.34 8.26 2f7sA1 PHE 107 HA -0.31 0.08 0.51 -0.75 4.62 4.14 2f7sA1 PHE 107 HB2 -0.84 -0.05 -0.00 -0.04 3.15 2.22 2f7sA1 PHE 107 HB3 -0.22 0.12 0.18 -0.04 3.06 3.10 2f7sA1 PHE 107 HD2 -1.19 0.01 -0.19 -0.04 7.28 5.88 2f7sA1 PHE 107 HE2 -0.26 0.02 -0.09 -0.04 7.38 7.01 2f7sA1 PHE 107 HZ -0.16 0.15 -0.19 -0.04 7.32 7.08 2f7sA1 LEU 108 H 0.13 0.50 0.06 -0.55 8.37 8.53 2f7sA1 LEU 108 HA -0.08 0.07 0.47 -0.75 4.35 4.06 2f7sA1 LEU 108 HB2 0.05 0.03 0.06 -0.04 1.64 1.73 2f7sA1 LEU 108 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 2f7sA1 LEU 108 HG 0.22 -0.00 0.02 -0.04 1.64 1.83 2f7sA1 LEU 108 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 2f7sA1 LEU 108 HD23 0.12 0.01 -0.01 -0.04 0.89 0.97 2f7sA1 ASN 109 H -0.02 0.27 -0.54 -0.55 8.53 7.69 2f7sA1 ASN 109 HA 0.00 0.09 0.51 -0.75 4.76 4.60 2f7sA1 ASN 109 HB2 -0.01 0.09 0.15 -0.04 2.88 3.07 2f7sA1 ASN 109 HB3 -0.01 -0.03 0.01 -0.04 2.79 2.72 2f7sA1 ASN 109 HD21 0.01 -0.05 0.00 -0.04 7.03 6.95 2f7sA1 ASN 109 HD22 0.01 -0.09 0.04 -0.04 7.74 7.65 2f7sA1 VAL 110 H -0.14 0.28 -0.15 -0.55 8.24 7.68 2f7sA1 VAL 110 HA -0.03 0.05 0.43 -0.75 4.13 3.82 2f7sA1 VAL 110 HB -0.29 0.06 0.19 -0.04 2.12 2.03 2f7sA1 VAL 110 HG13 -0.09 0.00 -0.23 -0.04 0.97 0.61 2f7sA1 VAL 110 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 2f7sA1 ARG 111 H -0.40 0.50 -0.16 -0.55 8.46 7.85 2f7sA1 ARG 111 HA -0.16 0.06 0.25 -0.75 4.34 3.74 2f7sA1 ARG 111 HB2 -0.70 -0.01 0.06 -0.04 1.90 1.21 2f7sA1 ARG 111 HB3 -0.26 0.04 0.11 -0.04 1.80 1.65 2f7sA1 ARG 111 HG2 -0.04 0.04 -0.22 -0.04 1.67 1.41 2f7sA1 ARG 111 HG3 -0.05 0.01 -0.01 -0.04 1.67 1.57 2f7sA1 ARG 111 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 2f7sA1 ARG 111 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.08 2f7sA1 ASN 112 H -0.05 0.47 -0.22 -0.55 8.53 8.18 2f7sA1 ASN 112 HA -0.00 0.04 0.44 -0.75 4.76 4.48 2f7sA1 ASN 112 HB2 0.00 0.01 0.12 -0.04 2.88 2.98 2f7sA1 ASN 112 HB3 0.04 0.06 0.14 -0.04 2.79 2.99 2f7sA1 ASN 112 HD21 0.02 -0.02 -0.10 -0.04 7.03 6.89 2f7sA1 ASN 112 HD22 0.07 0.02 -0.13 -0.04 7.74 7.66 2f7sA1 TRP 113 H 0.19 0.49 -0.26 -0.55 7.97 7.84 2f7sA1 TRP 113 HA -0.06 -0.00 0.30 -0.75 4.62 4.10 2f7sA1 TRP 113 HB2 -0.07 0.05 0.13 -0.04 3.23 3.30 2f7sA1 TRP 113 HB3 -0.10 0.13 0.15 -0.04 3.23 3.38 2f7sA1 TRP 113 HD1 -0.05 -0.03 -0.02 -0.04 7.22 7.08 2f7sA1 TRP 113 HE1 -0.07 -0.01 -0.04 -0.04 10.20 10.03 2f7sA1 TRP 113 HE3 -0.10 0.09 -0.22 -0.04 7.59 7.32 2f7sA1 TRP 113 HZ2 -0.19 0.01 -0.06 -0.04 7.44 7.15 2f7sA1 TRP 113 HZ3 0.00 0.02 -0.12 -0.04 7.13 6.99 2f7sA1 TRP 113 HH2 -0.41 0.03 -0.09 -0.04 7.19 6.68 2f7sA1 MET 114 H 0.09 0.49 -0.26 -0.55 8.47 8.25 2f7sA1 MET 114 HA -0.28 0.00 0.33 -0.75 4.52 3.81 2f7sA1 MET 114 HB2 -0.10 0.19 0.09 -0.04 2.15 2.29 2f7sA1 MET 114 HB3 -0.79 -0.00 -0.05 -0.04 2.03 1.15 2f7sA1 MET 114 HG2 0.10 0.11 -0.04 -0.04 2.63 2.75 2f7sA1 MET 114 HG3 -0.13 -0.11 -0.14 -0.04 2.56 2.13 2f7sA1 MET 114 HE3 0.01 -0.00 -0.06 -0.04 2.10 2.01 2f7sA1 SER 115 H -0.05 0.38 -0.43 -0.55 8.46 7.81 2f7sA1 SER 115 HA 0.09 0.05 0.26 -0.75 4.49 4.14 2f7sA1 SER 115 HB2 0.02 -0.09 0.12 -0.04 3.95 3.97 2f7sA1 SER 115 HB3 0.03 0.04 0.13 -0.04 3.93 4.09 2f7sA1 GLN 116 H -0.24 0.30 -0.60 -0.55 8.47 7.39 2f7sA1 GLN 116 HA -0.12 0.20 0.87 -0.75 4.36 4.55 2f7sA1 GLN 116 HB2 -0.15 -0.08 0.14 -0.04 2.15 2.02 2f7sA1 GLN 116 HB3 -0.10 -0.03 -0.09 -0.04 2.02 1.77 2f7sA1 GLN 116 HG2 -0.13 0.18 -0.06 -0.04 2.40 2.34 2f7sA1 GLN 116 HG3 -0.34 0.14 -0.07 -0.04 2.39 2.08 2f7sA1 GLN 116 HE21 -0.01 -0.08 -0.07 -0.04 6.97 6.77 2f7sA1 GLN 116 HE22 -0.02 0.02 -0.18 -0.04 7.69 7.48 2f7sA1 LEU 117 H -0.33 0.32 -0.14 -0.55 8.37 7.67 2f7sA1 LEU 117 HA -0.41 0.00 0.66 -0.75 4.35 3.84 2f7sA1 LEU 117 HB2 -0.29 0.21 0.14 -0.04 1.64 1.67 2f7sA1 LEU 117 HB3 -0.19 -0.02 -0.22 -0.04 1.64 1.17 2f7sA1 LEU 117 HG -0.82 -0.01 -0.01 -0.04 1.64 0.77 2f7sA1 LEU 117 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.75 2f7sA1 LEU 117 HD23 -0.40 -0.01 -0.02 -0.04 0.89 0.42 2f7sA1 GLN 118 H -0.16 0.14 0.07 -0.55 8.47 7.98 2f7sA1 GLN 118 HA -0.07 0.14 0.83 -0.75 4.36 4.51 2f7sA1 GLN 118 HB2 -0.08 -0.05 0.12 -0.04 2.15 2.09 2f7sA1 GLN 118 HB3 -0.05 0.06 -0.06 -0.04 2.02 1.93 2f7sA1 GLN 118 HG2 -0.05 -0.01 -0.01 -0.04 2.40 2.29 2f7sA1 GLN 118 HG3 -0.09 0.07 -0.18 -0.04 2.39 2.15 2f7sA1 GLN 118 HE21 -0.07 -0.06 -0.01 -0.04 6.97 6.79 2f7sA1 GLN 118 HE22 -0.08 0.07 -0.05 -0.04 7.69 7.59 2f7sA1 ALA 119 H -0.03 0.14 0.05 -0.55 8.40 8.02 2f7sA1 ALA 119 HA -0.03 0.03 0.40 -0.75 4.34 4.00 2f7sA1 ALA 119 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2f7sA1 ASN 120 H -0.02 0.11 0.08 -0.55 8.53 8.14 2f7sA1 ASN 120 HA -0.01 0.11 0.55 -0.75 4.76 4.66 2f7sA1 ASN 120 HB2 -0.02 0.10 -0.05 -0.04 2.88 2.86 2f7sA1 ASN 120 HB3 -0.01 -0.19 0.14 -0.04 2.79 2.69 2f7sA1 ASN 120 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2f7sA1 ASN 120 HD22 -0.02 0.15 -0.04 -0.04 7.74 7.79 2f7sA1 ALA 121 H 0.01 0.09 0.11 -0.55 8.40 8.06 2f7sA1 ALA 121 HA 0.04 0.18 0.77 -0.75 4.34 4.58 2f7sA1 ALA 121 HB3 0.03 0.00 0.11 -0.04 1.41 1.52 2f7sA1 TYR 122 H 0.16 0.17 0.10 -0.55 8.29 8.16 2f7sA1 TYR 122 HA -0.01 0.12 0.31 -0.75 4.56 4.23 2f7sA1 TYR 122 HB2 -0.01 0.01 0.14 -0.04 3.06 3.16 2f7sA1 TYR 122 HB3 -0.01 -0.05 0.10 -0.04 2.98 2.99 2f7sA1 TYR 122 HD2 -0.01 -0.00 -0.14 -0.04 7.15 6.96 2f7sA1 TYR 122 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 2f7sA1 CYS 123 H 0.14 -0.02 -0.28 -0.55 8.50 7.79 2f7sA1 CYS 123 HA 0.07 0.19 0.33 -0.75 4.58 4.41 2f7sA1 CYS 123 HB2 0.07 -0.10 0.06 -0.04 2.97 2.95 2f7sA1 CYS 123 HB3 0.05 0.06 0.02 -0.04 2.97 3.05 2f7sA1 GLU 124 H 0.00 0.08 -0.16 -0.55 8.60 7.98 2f7sA1 GLU 124 HA -0.03 0.18 0.76 -0.75 4.29 4.45 2f7sA1 GLU 124 HB2 -0.01 -0.11 0.10 -0.04 2.09 2.04 2f7sA1 GLU 124 HB3 -0.01 0.01 0.10 -0.04 1.99 2.04 2f7sA1 GLU 124 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 2f7sA1 GLU 124 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.20 2f7sA1 ASN 125 H -0.10 0.28 -0.33 -0.55 8.53 7.84 2f7sA1 ASN 125 HA -0.08 0.00 0.44 -0.75 4.76 4.37 2f7sA1 ASN 125 HB2 -0.08 -0.04 -0.17 -0.04 2.88 2.55 2f7sA1 ASN 125 HB3 -0.18 0.06 0.05 -0.04 2.79 2.68 2f7sA1 ASN 125 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.87 2f7sA1 ASN 125 HD22 -0.09 0.01 -0.07 -0.04 7.74 7.55 2f7sA1 PRO 126 HA -0.24 0.18 0.38 -0.51 4.44 4.25 2f7sA1 PRO 126 HB2 -0.75 -0.09 -0.11 -0.04 2.28 1.30 2f7sA1 PRO 126 HB3 -0.77 -0.06 -0.27 -0.04 2.02 0.88 2f7sA1 PRO 126 HG2 -0.04 -0.08 0.02 -0.04 2.03 1.89 2f7sA1 PRO 126 HG3 -0.12 0.20 0.08 -0.04 2.03 2.15 2f7sA1 PRO 126 HD2 -0.08 -0.04 0.18 -0.04 3.68 3.70 2f7sA1 PRO 126 HD3 -0.06 0.27 0.36 -0.04 3.65 4.17 2f7sA1 ASP 127 H -0.21 0.47 0.38 -0.55 8.40 8.49 2f7sA1 ASP 127 HA -0.12 0.16 0.75 -0.75 4.63 4.66 2f7sA1 ASP 127 HB2 -0.10 0.00 0.18 -0.04 2.71 2.74 2f7sA1 ASP 127 HB3 -0.06 -0.06 0.11 -0.04 2.70 2.65 2f7sA1 ILE 128 H -0.02 0.29 0.25 -0.55 8.25 8.23 2f7sA1 ILE 128 HA 0.05 0.17 1.06 -0.75 4.18 4.71 2f7sA1 ILE 128 HB 0.07 0.03 -0.02 -0.04 1.89 1.93 2f7sA1 ILE 128 HG12 0.00 0.03 -0.40 -0.04 1.49 1.09 2f7sA1 ILE 128 HG13 -0.02 0.14 -0.32 -0.04 1.21 0.97 2f7sA1 ILE 128 HG23 0.20 -0.03 -0.12 -0.04 0.93 0.94 2f7sA1 ILE 128 HD13 0.24 -0.01 -0.11 -0.04 0.88 0.95 2f7sA1 VAL 129 H 0.10 0.49 0.36 -0.55 8.24 8.65 2f7sA1 VAL 129 HA 0.15 0.23 0.74 -0.75 4.13 4.50 2f7sA1 VAL 129 HB 0.11 -0.06 0.08 -0.04 2.12 2.21 2f7sA1 VAL 129 HG13 0.34 -0.02 -0.25 -0.04 0.97 1.00 2f7sA1 VAL 129 HG23 0.15 0.02 -0.13 -0.04 0.95 0.95 2f7sA1 LEU 130 H 0.20 0.60 0.21 -0.55 8.37 8.83 2f7sA1 LEU 130 HA 0.18 0.23 0.86 -0.75 4.35 4.87 2f7sA1 LEU 130 HB2 0.16 0.06 -0.01 -0.04 1.64 1.82 2f7sA1 LEU 130 HB3 0.30 -0.01 0.13 -0.04 1.64 2.03 2f7sA1 LEU 130 HG 0.48 -0.07 -0.19 -0.04 1.64 1.82 2f7sA1 LEU 130 HD13 0.11 0.02 -0.11 -0.04 0.93 0.90 2f7sA1 LEU 130 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.69 2f7sA1 ILE 131 H 0.18 0.68 0.36 -0.55 8.25 8.92 2f7sA1 ILE 131 HA 0.14 0.26 1.09 -0.75 4.18 4.92 2f7sA1 ILE 131 HB -0.11 0.04 -0.08 -0.04 1.89 1.70 2f7sA1 ILE 131 HG12 0.10 -0.03 -0.18 -0.04 1.49 1.33 2f7sA1 ILE 131 HG13 0.13 0.04 -0.78 -0.04 1.21 0.56 2f7sA1 ILE 131 HG23 -0.12 -0.04 -0.29 -0.04 0.93 0.44 2f7sA1 ILE 131 HD13 -0.24 -0.01 -0.25 -0.04 0.88 0.34 2f7sA1 GLY 132 H -0.03 0.64 0.27 -0.55 8.43 8.76 2f7sA1 GLY 132 HA2 -1.33 0.16 0.87 -0.51 4.01 3.20 2f7sA1 GLY 132 HA3 -0.34 -0.02 0.41 -0.51 4.01 3.55 2f7sA1 ASN 133 H -0.32 0.73 0.29 -0.55 8.53 8.69 2f7sA1 ASN 133 HA -0.03 0.18 0.74 -0.75 4.76 4.89 2f7sA1 ASN 133 HB2 -0.07 0.04 0.01 -0.04 2.88 2.82 2f7sA1 ASN 133 HB3 -0.06 0.18 0.09 -0.04 2.79 2.96 2f7sA1 ASN 133 HD21 0.07 -0.14 0.13 -0.04 7.03 7.05 2f7sA1 ASN 133 HD22 0.02 0.49 0.23 -0.04 7.74 8.43 2f7sA1 LYS 134 H 0.01 0.02 0.39 -0.55 8.42 8.28 2f7sA1 LYS 134 HA 0.01 -0.10 0.46 -0.75 4.32 3.94 2f7sA1 LYS 134 HB2 0.00 0.15 0.25 -0.04 1.87 2.24 2f7sA1 LYS 134 HB3 0.01 0.01 0.25 -0.04 1.79 2.03 2f7sA1 LYS 134 HG2 0.02 -0.08 0.08 -0.04 1.46 1.44 2f7sA1 LYS 134 HG3 0.01 0.09 -0.14 -0.04 1.46 1.37 2f7sA1 LYS 134 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.61 2f7sA1 LYS 134 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2f7sA1 LYS 134 HE2 0.02 -0.10 -0.05 -0.04 2.99 2.82 2f7sA1 LYS 134 HE3 0.02 0.17 -0.04 -0.04 2.99 3.10 2f7sA1 ALA 135 H -0.00 0.51 0.06 -0.55 8.40 8.42 2f7sA1 ALA 135 HA 0.01 0.12 0.28 -0.75 4.34 3.98 2f7sA1 ALA 135 HB3 -0.00 0.01 -0.15 -0.04 1.41 1.22 2f7sA1 ASP 136 H 0.01 -0.09 -0.73 -0.55 8.40 7.04 2f7sA1 ASP 136 HA 0.00 0.18 0.42 -0.75 4.63 4.48 2f7sA1 ASP 136 HB2 0.00 0.10 0.10 -0.04 2.71 2.87 2f7sA1 ASP 136 HB3 0.00 -0.10 0.02 -0.04 2.70 2.58 2f7sA1 LEU 137 H 0.01 0.38 -0.35 -0.55 8.37 7.86 2f7sA1 LEU 137 HA 0.01 0.23 0.87 -0.75 4.35 4.70 2f7sA1 LEU 137 HB2 0.01 0.06 0.16 -0.04 1.64 1.84 2f7sA1 LEU 137 HB3 0.01 -0.02 0.12 -0.04 1.64 1.70 2f7sA1 LEU 137 HG 0.01 -0.13 -0.15 -0.04 1.64 1.32 2f7sA1 LEU 137 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 2f7sA1 LEU 137 HD23 0.01 0.05 -0.04 -0.04 0.89 0.86 2f7sA1 PRO 138 HA 0.02 0.05 0.21 -0.51 4.44 4.21 2f7sA1 PRO 138 HB2 0.01 0.05 -0.01 -0.04 2.28 2.28 2f7sA1 PRO 138 HB3 0.01 0.03 0.08 -0.04 2.02 2.11 2f7sA1 PRO 138 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 2f7sA1 PRO 138 HG3 0.01 0.14 0.01 -0.04 2.03 2.16 2f7sA1 PRO 138 HD2 0.01 0.08 0.08 -0.04 3.68 3.81 2f7sA1 PRO 138 HD3 0.01 0.32 -0.55 -0.04 3.65 3.38 2f7sA1 ASP 139 H 0.01 0.12 -0.32 -0.55 8.40 7.65 2f7sA1 ASP 139 HA 0.01 0.14 0.42 -0.75 4.63 4.45 2f7sA1 ASP 139 HB2 0.01 -0.02 0.02 -0.04 2.71 2.68 2f7sA1 ASP 139 HB3 0.01 0.04 0.11 -0.04 2.70 2.81 2f7sA1 GLN 140 H 0.02 0.38 -0.39 -0.55 8.47 7.93 2f7sA1 GLN 140 HA 0.01 0.24 0.90 -0.75 4.36 4.76 2f7sA1 GLN 140 HB2 0.02 0.03 0.03 -0.04 2.15 2.19 2f7sA1 GLN 140 HB3 0.02 -0.02 0.15 -0.04 2.02 2.14 2f7sA1 GLN 140 HG2 0.01 0.07 -0.10 -0.04 2.40 2.35 2f7sA1 GLN 140 HG3 0.01 -0.11 -0.24 -0.04 2.39 2.01 2f7sA1 GLN 140 HE21 0.01 -0.03 0.00 -0.04 6.97 6.92 2f7sA1 GLN 140 HE22 0.02 0.04 0.02 -0.04 7.69 7.72 2f7sA1 ARG 141 H 0.02 0.25 -0.19 -0.55 8.46 7.99 2f7sA1 ARG 141 HA 0.04 -0.01 0.27 -0.75 4.34 3.87 2f7sA1 ARG 141 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 2f7sA1 ARG 141 HB3 0.02 0.04 0.08 -0.04 1.80 1.90 2f7sA1 ARG 141 HG2 0.04 -0.02 -0.08 -0.04 1.67 1.57 2f7sA1 ARG 141 HG3 0.05 -0.07 0.00 -0.04 1.67 1.61 2f7sA1 ARG 141 HD2 0.03 0.03 0.01 -0.04 3.22 3.24 2f7sA1 ARG 141 HD3 0.03 -0.04 -0.07 -0.04 3.22 3.10 2f7sA1 GLU 142 H 0.05 0.49 0.49 -0.55 8.60 9.08 2f7sA1 GLU 142 HA 0.01 0.23 0.78 -0.75 4.29 4.55 2f7sA1 GLU 142 HB2 0.01 -0.06 0.15 -0.04 2.09 2.15 2f7sA1 GLU 142 HB3 0.02 0.19 -0.06 -0.04 1.99 2.10 2f7sA1 GLU 142 HG2 0.05 0.01 -0.39 -0.04 2.34 1.97 2f7sA1 GLU 142 HG3 0.03 -0.20 -0.19 -0.04 2.34 1.95 2f7sA1 VAL 143 H 0.05 0.35 0.20 -0.55 8.24 8.29 2f7sA1 VAL 143 HA -0.13 0.11 0.77 -0.75 4.13 4.12 2f7sA1 VAL 143 HB 0.19 -0.01 0.12 -0.04 2.12 2.37 2f7sA1 VAL 143 HG13 -0.58 0.03 -0.13 -0.04 0.97 0.25 2f7sA1 VAL 143 HG23 0.13 -0.00 -0.21 -0.04 0.95 0.83 2f7sA1 ASN 144 H -0.13 0.18 0.13 -0.55 8.53 8.16 2f7sA1 ASN 144 HA -0.02 0.08 0.38 -0.75 4.76 4.44 2f7sA1 ASN 144 HB2 -0.07 0.14 0.12 -0.04 2.88 3.03 2f7sA1 ASN 144 HB3 -0.11 -0.10 0.08 -0.04 2.79 2.62 2f7sA1 ASN 144 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 2f7sA1 ASN 144 HD22 -0.03 0.08 0.02 -0.04 7.74 7.77 2f7sA1 GLU 145 H 0.02 0.19 0.17 -0.55 8.60 8.44 2f7sA1 GLU 145 HA 0.12 0.10 0.40 -0.75 4.29 4.15 2f7sA1 GLU 145 HB2 0.08 0.07 0.14 -0.04 2.09 2.34 2f7sA1 GLU 145 HB3 0.04 -0.03 0.17 -0.04 1.99 2.14 2f7sA1 GLU 145 HG2 0.07 0.02 -0.13 -0.04 2.34 2.27 2f7sA1 GLU 145 HG3 0.17 -0.05 -0.10 -0.04 2.34 2.32 2f7sA1 ARG 146 H 0.00 0.13 -0.07 -0.55 8.46 7.97 2f7sA1 ARG 146 HA 0.01 0.08 0.25 -0.75 4.34 3.93 2f7sA1 ARG 146 HB2 0.00 0.01 0.08 -0.04 1.90 1.96 2f7sA1 ARG 146 HB3 -0.01 0.00 0.00 -0.04 1.80 1.75 2f7sA1 ARG 146 HG2 -0.01 0.02 -0.10 -0.04 1.67 1.54 2f7sA1 ARG 146 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 2f7sA1 ARG 146 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 2f7sA1 ARG 146 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2f7sA1 GLN 147 H -0.08 0.07 -0.49 -0.55 8.47 7.43 2f7sA1 GLN 147 HA -0.04 0.09 0.36 -0.75 4.36 4.01 2f7sA1 GLN 147 HB2 -0.14 -0.05 0.05 -0.04 2.15 1.98 2f7sA1 GLN 147 HB3 -0.35 0.11 0.05 -0.04 2.02 1.79 2f7sA1 GLN 147 HG2 -0.17 0.01 -0.21 -0.04 2.40 2.00 2f7sA1 GLN 147 HG3 -0.02 0.03 0.02 -0.04 2.39 2.38 2f7sA1 GLN 147 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 2f7sA1 GLN 147 HE22 0.10 0.04 -0.03 -0.04 7.69 7.76 2f7sA1 ALA 148 H -0.18 0.40 -0.14 -0.55 8.40 7.94 2f7sA1 ALA 148 HA 0.16 0.05 0.43 -0.75 4.34 4.23 2f7sA1 ALA 148 HB3 -0.28 0.02 0.01 -0.04 1.41 1.11 2f7sA1 ARG 149 H -0.11 0.47 -0.04 -0.55 8.46 8.22 2f7sA1 ARG 149 HA -0.08 0.03 0.37 -0.75 4.34 3.90 2f7sA1 ARG 149 HB2 0.02 0.06 0.02 -0.04 1.90 1.96 2f7sA1 ARG 149 HB3 0.05 0.02 0.01 -0.04 1.80 1.83 2f7sA1 ARG 149 HG2 0.30 -0.04 -0.01 -0.04 1.67 1.88 2f7sA1 ARG 149 HG3 0.14 0.03 -0.08 -0.04 1.67 1.71 2f7sA1 ARG 149 HD2 0.08 -0.02 -0.04 -0.04 3.22 3.20 2f7sA1 ARG 149 HD3 0.10 0.04 -0.01 -0.04 3.22 3.31 2f7sA1 GLU 150 H -0.02 0.35 -0.52 -0.55 8.60 7.88 2f7sA1 GLU 150 HA 0.00 0.05 0.49 -0.75 4.29 4.08 2f7sA1 GLU 150 HB2 0.01 0.10 0.11 -0.04 2.09 2.27 2f7sA1 GLU 150 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2f7sA1 GLU 150 HG2 -0.00 -0.04 -0.03 -0.04 2.34 2.23 2f7sA1 GLU 150 HG3 -0.00 0.32 0.06 -0.04 2.34 2.67 2f7sA1 LEU 151 H 0.05 0.34 -0.14 -0.55 8.37 8.07 2f7sA1 LEU 151 HA 0.09 0.06 0.47 -0.75 4.35 4.22 2f7sA1 LEU 151 HB2 0.12 -0.01 0.12 -0.04 1.64 1.83 2f7sA1 LEU 151 HB3 0.05 0.12 0.17 -0.04 1.64 1.95 2f7sA1 LEU 151 HG 0.06 0.04 -0.24 -0.04 1.64 1.46 2f7sA1 LEU 151 HD13 0.17 0.01 -0.00 -0.04 0.93 1.06 2f7sA1 LEU 151 HD23 -0.37 -0.03 -0.09 -0.04 0.89 0.36 2f7sA1 ALA 152 H -0.00 0.53 -0.06 -0.55 8.40 8.32 2f7sA1 ALA 152 HA 0.11 0.02 0.30 -0.75 4.34 4.01 2f7sA1 ALA 152 HB3 0.04 0.10 0.02 -0.04 1.41 1.53 2f7sA1 ASP 153 H 0.03 0.41 -0.34 -0.55 8.40 7.95 2f7sA1 ASP 153 HA 0.03 -0.02 0.38 -0.75 4.63 4.27 2f7sA1 ASP 153 HB2 0.00 0.06 0.12 -0.04 2.71 2.85 2f7sA1 ASP 153 HB3 0.00 -0.03 0.06 -0.04 2.70 2.69 2f7sA1 LYS 154 H -0.02 0.65 0.00 -0.55 8.42 8.50 2f7sA1 LYS 154 HA -0.15 -0.05 0.39 -0.75 4.32 3.76 2f7sA1 LYS 154 HB2 -0.12 0.01 0.17 -0.04 1.87 1.89 2f7sA1 LYS 154 HB3 -0.25 0.11 0.10 -0.04 1.79 1.70 2f7sA1 LYS 154 HG2 -0.76 0.05 -0.04 -0.04 1.46 0.67 2f7sA1 LYS 154 HG3 -0.25 -0.06 0.09 -0.04 1.46 1.20 2f7sA1 LYS 154 HD2 -0.11 -0.06 -0.00 -0.04 1.69 1.47 2f7sA1 LYS 154 HD3 -0.15 -0.00 -0.02 -0.04 1.68 1.46 2f7sA1 LYS 154 HE2 -0.21 0.05 -0.03 -0.04 2.99 2.76 2f7sA1 LYS 154 HE3 -0.18 -0.01 0.00 -0.04 2.99 2.77 2f7sA1 TYR 155 H 0.09 0.27 -0.82 -0.55 8.29 7.28 2f7sA1 TYR 155 HA 0.00 0.15 0.87 -0.75 4.56 4.83 2f7sA1 TYR 155 HB2 0.02 0.05 -0.03 -0.04 3.06 3.07 2f7sA1 TYR 155 HB3 0.02 -0.03 0.03 -0.04 2.98 2.96 2f7sA1 TYR 155 HD2 -0.00 0.15 -0.06 -0.04 7.15 7.20 2f7sA1 TYR 155 HE2 -0.03 -0.03 -0.08 -0.04 6.85 6.67 2f7sA1 GLY 156 H 0.05 0.25 0.09 -0.55 8.43 8.27 2f7sA1 GLY 156 HA2 0.04 -0.10 0.35 -0.51 4.01 3.79 2f7sA1 GLY 156 HA3 0.05 0.00 0.52 -0.51 4.01 4.08 2f7sA1 ILE 157 H 0.09 0.41 0.02 -0.55 8.25 8.22 2f7sA1 ILE 157 HA 0.07 0.21 0.81 -0.75 4.18 4.52 2f7sA1 ILE 157 HB 0.13 0.04 0.06 -0.04 1.89 2.08 2f7sA1 ILE 157 HG12 0.14 0.08 -0.42 -0.04 1.49 1.25 2f7sA1 ILE 157 HG13 0.08 -0.12 -0.13 -0.04 1.21 1.00 2f7sA1 ILE 157 HG23 0.11 0.05 -0.12 -0.04 0.93 0.94 2f7sA1 ILE 157 HD13 0.06 0.14 0.07 -0.04 0.88 1.11 2f7sA1 PRO 158 HA -0.03 0.11 0.74 -0.51 4.44 4.75 2f7sA1 PRO 158 HB2 0.05 -0.04 -0.03 -0.04 2.28 2.23 2f7sA1 PRO 158 HB3 -0.07 -0.00 0.10 -0.04 2.02 2.01 2f7sA1 PRO 158 HG2 0.12 0.03 0.05 -0.04 2.03 2.19 2f7sA1 PRO 158 HG3 0.06 0.06 0.04 -0.04 2.03 2.14 2f7sA1 PRO 158 HD2 0.10 0.17 0.37 -0.04 3.68 4.27 2f7sA1 PRO 158 HD3 0.06 0.24 0.29 -0.04 3.65 4.20 2f7sA1 TYR 159 H -0.34 0.21 0.14 -0.55 8.29 7.76 2f7sA1 TYR 159 HA -0.04 0.37 0.90 -0.75 4.56 5.04 2f7sA1 TYR 159 HB2 0.03 0.09 -0.23 -0.04 3.06 2.91 2f7sA1 TYR 159 HB3 -0.06 -0.02 -0.00 -0.04 2.98 2.85 2f7sA1 TYR 159 HD2 0.08 0.10 -0.17 -0.04 7.15 7.13 2f7sA1 TYR 159 HE2 0.15 -0.05 -0.15 -0.04 6.85 6.76 2f7sA1 PHE 160 H 0.01 0.59 0.29 -0.55 8.34 8.67 2f7sA1 PHE 160 HA -0.27 0.17 0.95 -0.75 4.62 4.71 2f7sA1 PHE 160 HB2 -0.05 -0.04 -0.05 -0.04 3.15 2.98 2f7sA1 PHE 160 HB3 -0.07 0.03 -0.11 -0.04 3.06 2.87 2f7sA1 PHE 160 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.17 2f7sA1 PHE 160 HE2 0.02 0.04 -0.10 -0.04 7.38 7.30 2f7sA1 PHE 160 HZ 0.02 0.04 -0.09 -0.04 7.32 7.25 2f7sA1 GLU 161 H -0.19 0.21 0.14 -0.55 8.60 8.21 2f7sA1 GLU 161 HA -0.13 0.21 0.93 -0.75 4.29 4.54 2f7sA1 GLU 161 HB2 -0.06 -0.01 0.12 -0.04 2.09 2.09 2f7sA1 GLU 161 HB3 -0.04 0.04 0.12 -0.04 1.99 2.06 2f7sA1 GLU 161 HG2 -0.46 -0.03 -0.12 -0.04 2.34 1.69 2f7sA1 GLU 161 HG3 -0.20 0.03 0.04 -0.04 2.34 2.17 2f7sA1 THR 162 H -0.02 0.62 0.18 -0.55 8.28 8.51 2f7sA1 THR 162 HA 0.03 0.26 0.77 -0.75 4.39 4.70 2f7sA1 THR 162 HB 0.13 0.09 -0.15 -0.04 4.32 4.35 2f7sA1 THR 162 HG23 0.13 0.04 -0.45 -0.04 1.22 0.89 2f7sA1 SER 163 H 0.01 0.39 0.17 -0.55 8.46 8.48 2f7sA1 SER 163 HA 0.02 -0.04 0.94 -0.75 4.49 4.66 2f7sA1 SER 163 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2f7sA1 SER 163 HB3 -0.00 0.06 0.16 -0.04 3.93 4.11 2f7sA1 ALA 164 H 0.06 0.14 0.10 -0.55 8.40 8.16 2f7sA1 ALA 164 HA -0.04 0.18 0.46 -0.75 4.34 4.19 2f7sA1 ALA 164 HB3 0.12 0.03 0.04 -0.04 1.41 1.57 2f7sA1 ALA 165 H 0.01 -0.05 -0.16 -0.55 8.40 7.66 2f7sA1 ALA 165 HA -0.01 0.17 0.35 -0.75 4.34 4.09 2f7sA1 ALA 165 HB3 0.00 0.01 0.06 -0.04 1.41 1.43 2f7sA1 THR 166 H -0.02 -0.00 -0.55 -0.55 8.28 7.15 2f7sA1 THR 166 HA -0.03 0.26 0.47 -0.75 4.39 4.34 2f7sA1 THR 166 HB -0.01 -0.20 0.03 -0.04 4.32 4.09 2f7sA1 THR 166 HG23 -0.02 -0.09 -0.09 -0.04 1.22 0.98 2f7sA1 GLY 167 H -0.05 0.27 0.08 -0.55 8.43 8.18 2f7sA1 GLY 167 HA2 -0.11 0.04 0.31 -0.51 4.01 3.74 2f7sA1 GLY 167 HA3 -0.07 0.22 0.54 -0.51 4.01 4.19 2f7sA1 GLN 168 H -0.03 0.03 -0.21 -0.55 8.47 7.71 2f7sA1 GLN 168 HA -0.02 0.13 0.45 -0.75 4.36 4.16 2f7sA1 GLN 168 HB2 -0.01 0.12 0.07 -0.04 2.15 2.28 2f7sA1 GLN 168 HB3 -0.01 -0.35 0.16 -0.04 2.02 1.78 2f7sA1 GLN 168 HG2 0.01 0.08 -0.17 -0.04 2.40 2.27 2f7sA1 GLN 168 HG3 -0.00 0.07 0.03 -0.04 2.39 2.44 2f7sA1 GLN 168 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 2f7sA1 GLN 168 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 2f7sA1 ASN 169 H -0.03 0.23 0.25 -0.55 8.53 8.43 2f7sA1 ASN 169 HA -0.07 -0.00 0.38 -0.75 4.76 4.31 2f7sA1 ASN 169 HB2 0.02 0.13 -0.33 -0.04 2.88 2.66 2f7sA1 ASN 169 HB3 -0.01 -0.03 0.02 -0.04 2.79 2.73 2f7sA1 ASN 169 HD21 0.05 -0.03 0.05 -0.04 7.03 7.06 2f7sA1 ASN 169 HD22 0.04 0.66 0.13 -0.04 7.74 8.53 2f7sA1 VAL 170 H -0.09 0.30 -1.03 -0.55 8.24 6.87 2f7sA1 VAL 170 HA -0.13 0.04 0.27 -0.75 4.13 3.55 2f7sA1 VAL 170 HB -0.19 0.06 0.00 -0.04 2.12 1.95 2f7sA1 VAL 170 HG13 -0.92 0.03 -0.17 -0.04 0.97 -0.13 2f7sA1 VAL 170 HG23 -0.23 -0.00 -0.20 -0.04 0.95 0.48 2f7sA1 GLU 171 H -0.07 0.22 -0.06 -0.55 8.60 8.14 2f7sA1 GLU 171 HA 0.13 0.15 0.40 -0.75 4.29 4.21 2f7sA1 GLU 171 HB2 -0.04 -0.11 0.09 -0.04 2.09 2.00 2f7sA1 GLU 171 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.95 2f7sA1 GLU 171 HG2 -0.02 0.01 0.06 -0.04 2.34 2.35 2f7sA1 GLU 171 HG3 -0.03 0.03 0.05 -0.04 2.34 2.34 2f7sA1 LYS 172 H -0.12 -0.04 -0.44 -0.55 8.42 7.26 2f7sA1 LYS 172 HA -0.12 0.07 0.25 -0.75 4.32 3.77 2f7sA1 LYS 172 HB2 -0.10 -0.12 0.10 -0.04 1.87 1.72 2f7sA1 LYS 172 HB3 -0.36 0.12 0.09 -0.04 1.79 1.61 2f7sA1 LYS 172 HG2 -0.05 0.03 -0.02 -0.04 1.46 1.38 2f7sA1 LYS 172 HG3 -0.01 0.02 0.03 -0.04 1.46 1.45 2f7sA1 LYS 172 HD2 0.05 -0.02 0.04 -0.04 1.69 1.72 2f7sA1 LYS 172 HD3 0.11 -0.02 0.03 -0.04 1.68 1.77 2f7sA1 LYS 172 HE2 0.34 0.02 -0.01 -0.04 2.99 3.30 2f7sA1 LYS 172 HE3 0.13 0.02 0.01 -0.04 2.99 3.10 2f7sA1 ALA 173 H -0.36 0.60 -0.25 -0.55 8.40 7.84 2f7sA1 ALA 173 HA -1.11 0.00 0.17 -0.75 4.34 2.64 2f7sA1 ALA 173 HB3 -0.16 0.01 0.00 -0.04 1.41 1.22 2f7sA1 VAL 174 H -0.17 0.45 -0.07 -0.55 8.24 7.91 2f7sA1 VAL 174 HA -0.13 0.02 0.42 -0.75 4.13 3.70 2f7sA1 VAL 174 HB -0.36 0.09 0.07 -0.04 2.12 1.87 2f7sA1 VAL 174 HG13 -0.55 -0.00 -0.09 -0.04 0.97 0.29 2f7sA1 VAL 174 HG23 -0.58 0.09 0.02 -0.04 0.95 0.44 2f7sA1 GLU 175 H -0.10 0.52 -0.21 -0.55 8.60 8.26 2f7sA1 GLU 175 HA 0.00 0.01 0.31 -0.75 4.29 3.86 2f7sA1 GLU 175 HB2 -0.04 0.14 0.16 -0.04 2.09 2.31 2f7sA1 GLU 175 HB3 -0.00 -0.04 -0.05 -0.04 1.99 1.86 2f7sA1 GLU 175 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 2f7sA1 GLU 175 HG3 0.05 0.04 0.03 -0.04 2.34 2.41 2f7sA1 THR 176 H -0.08 0.68 -0.02 -0.55 8.28 8.32 2f7sA1 THR 176 HA 0.05 -0.01 0.42 -0.75 4.39 4.09 2f7sA1 THR 176 HB 0.13 0.11 0.06 -0.04 4.32 4.58 2f7sA1 THR 176 HG23 0.25 -0.02 -0.04 -0.04 1.22 1.37 2f7sA1 LEU 177 H -0.01 0.54 -0.20 -0.55 8.37 8.16 2f7sA1 LEU 177 HA 0.03 0.03 0.31 -0.75 4.35 3.96 2f7sA1 LEU 177 HB2 0.02 -0.01 0.01 -0.04 1.64 1.61 2f7sA1 LEU 177 HB3 -0.03 0.10 0.10 -0.04 1.64 1.77 2f7sA1 LEU 177 HG -0.03 0.01 -0.33 -0.04 1.64 1.25 2f7sA1 LEU 177 HD13 -0.03 -0.00 -0.20 -0.04 0.93 0.66 2f7sA1 LEU 177 HD23 -0.01 -0.03 -0.34 -0.04 0.89 0.47 2f7sA1 LEU 178 H -0.02 0.67 -0.11 -0.55 8.37 8.36 2f7sA1 LEU 178 HA -0.03 0.01 0.39 -0.75 4.35 3.97 2f7sA1 LEU 178 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 2f7sA1 LEU 178 HB3 -0.00 0.14 0.19 -0.04 1.64 1.93 2f7sA1 LEU 178 HG 0.00 -0.00 -0.23 -0.04 1.64 1.37 2f7sA1 LEU 178 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2f7sA1 LEU 178 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2f7sA1 ASP 179 H 0.00 0.65 -0.10 -0.55 8.40 8.41 2f7sA1 ASP 179 HA 0.00 -0.04 0.36 -0.75 4.63 4.20 2f7sA1 ASP 179 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 2f7sA1 ASP 179 HB3 0.03 0.19 0.16 -0.04 2.70 3.04 2f7sA1 LEU 180 H 0.01 0.49 -0.23 -0.55 8.37 8.09 2f7sA1 LEU 180 HA 0.00 0.01 0.53 -0.75 4.35 4.14 2f7sA1 LEU 180 HB2 -0.01 0.16 0.19 -0.04 1.64 1.94 2f7sA1 LEU 180 HB3 -0.02 0.00 0.05 -0.04 1.64 1.62 2f7sA1 LEU 180 HG 0.04 -0.02 0.05 -0.04 1.64 1.67 2f7sA1 LEU 180 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 2f7sA1 LEU 180 HD23 0.02 -0.01 0.06 -0.04 0.89 0.92 2f7sA1 ILE 181 H -0.03 0.45 -0.12 -0.55 8.25 7.99 2f7sA1 ILE 181 HA -0.08 0.08 0.41 -0.75 4.18 3.83 2f7sA1 ILE 181 HB -0.05 0.16 0.23 -0.04 1.89 2.18 2f7sA1 ILE 181 HG12 -0.09 0.10 -0.03 -0.04 1.49 1.43 2f7sA1 ILE 181 HG13 -0.06 0.09 0.08 -0.04 1.21 1.28 2f7sA1 ILE 181 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.64 2f7sA1 ILE 181 HD13 -0.06 -0.06 -0.21 -0.04 0.88 0.50 2f7sA1 MET 182 H -0.04 0.59 -0.10 -0.55 8.47 8.37 2f7sA1 MET 182 HA -0.12 0.02 0.34 -0.75 4.52 4.01 2f7sA1 MET 182 HB2 -0.03 0.08 0.11 -0.04 2.15 2.28 2f7sA1 MET 182 HB3 -0.04 -0.06 0.02 -0.04 2.03 1.90 2f7sA1 MET 182 HG2 -0.05 0.13 -0.00 -0.04 2.63 2.66 2f7sA1 MET 182 HG3 -0.02 -0.06 -0.08 -0.04 2.56 2.36 2f7sA1 MET 182 HE3 -0.32 -0.00 -0.10 -0.04 2.10 1.64 2f7sA1 LYS 183 H -0.02 0.49 -0.24 -0.55 8.42 8.10 2f7sA1 LYS 183 HA 0.00 -0.04 0.43 -0.75 4.32 3.96 2f7sA1 LYS 183 HB2 0.01 0.23 0.29 -0.04 1.87 2.36 2f7sA1 LYS 183 HB3 0.02 0.03 0.07 -0.04 1.79 1.88 2f7sA1 LYS 183 HG2 0.03 -0.02 0.04 -0.04 1.46 1.46 2f7sA1 LYS 183 HG3 0.02 -0.07 0.08 -0.04 1.46 1.45 2f7sA1 LYS 183 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 2f7sA1 LYS 183 HD3 0.01 0.13 0.08 -0.04 1.68 1.86 2f7sA1 LYS 183 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 2f7sA1 LYS 183 HE3 0.02 -0.04 0.00 -0.04 2.99 2.94 2f7sA1 ARG 184 H -0.02 0.62 -0.05 -0.55 8.46 8.46 2f7sA1 ARG 184 HA 0.08 -0.05 0.37 -0.75 4.34 3.99 2f7sA1 ARG 184 HB2 -0.08 0.06 0.16 -0.04 1.90 2.00 2f7sA1 ARG 184 HB3 -0.07 0.14 0.10 -0.04 1.80 1.93 2f7sA1 ARG 184 HG2 -0.06 -0.01 0.01 -0.04 1.67 1.56 2f7sA1 ARG 184 HG3 -0.17 -0.12 0.06 -0.04 1.67 1.40 2f7sA1 ARG 184 HD2 -0.39 0.10 0.06 -0.04 3.22 2.95 2f7sA1 ARG 184 HD3 -0.19 -0.08 0.02 -0.04 3.22 2.92 2f7sA1 MET 185 H -0.05 0.33 -0.55 -0.55 8.47 7.64 2f7sA1 MET 185 HA -0.03 0.07 0.68 -0.75 4.52 4.48 2f7sA1 MET 185 HB2 -0.14 0.12 0.20 -0.04 2.15 2.28 2f7sA1 MET 185 HB3 -0.15 -0.09 -0.02 -0.04 2.03 1.73 2f7sA1 MET 185 HG2 -0.10 -0.05 0.02 -0.04 2.63 2.47 2f7sA1 MET 185 HG3 -0.12 0.09 -0.01 -0.04 2.56 2.48 2f7sA1 MET 185 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.97 2f7sA1 GLU 186 H -0.02 0.52 0.12 -0.55 8.60 8.67 2f7sA1 GLU 186 HA 0.01 -0.03 0.36 -0.75 4.29 3.87 2f7sA1 GLU 186 HB2 0.01 0.02 0.02 -0.04 2.09 2.11 2f7sA1 GLU 186 HB3 0.01 -0.07 0.10 -0.04 1.99 1.99 2f7sA1 GLU 186 HG2 0.01 -0.08 0.05 -0.04 2.34 2.27 2f7sA1 GLU 186 HG3 -0.01 0.30 0.18 -0.04 2.34 2.77 2f7sA1 GLN 187 H 0.03 0.50 -0.16 -0.55 8.47 8.30 2f7sA1 GLN 187 HA 0.02 0.01 0.51 -0.75 4.36 4.14 2f7sA1 GLN 187 HB2 0.12 0.13 0.04 -0.04 2.15 2.39 2f7sA1 GLN 187 HB3 0.02 -0.07 0.04 -0.04 2.02 1.97 2f7sA1 GLN 187 HG2 0.02 -0.07 0.02 -0.04 2.40 2.33 2f7sA1 GLN 187 HG3 0.04 0.06 0.04 -0.04 2.39 2.50 2f7sA1 GLN 187 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.96 2f7sA1 GLN 187 HE22 0.04 -0.04 -0.02 -0.04 7.69 7.62 2f7sA1 CYS 188 H 0.04 0.32 -0.41 -0.55 8.50 7.90 2f7sA1 CYS 188 HA 0.04 0.09 0.63 -0.75 4.58 4.58 2f7sA1 CYS 188 HB2 0.03 0.13 0.20 -0.04 2.97 3.30 2f7sA1 CYS 188 HB3 0.04 -0.14 0.14 -0.04 2.97 2.97 2f7sA1 VAL 189 H 0.02 0.34 -0.20 -0.55 8.24 7.85 2f7sA1 VAL 189 HA 0.03 -0.08 0.46 -0.75 4.13 3.79 2f7sA1 VAL 189 HB 0.03 0.21 0.14 -0.04 2.12 2.46 2f7sA1 VAL 189 HG13 0.03 -0.05 -0.17 -0.04 0.97 0.75 2f7sA1 VAL 189 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 2f7sA1 GLU 190 H 0.03 0.10 0.12 -0.55 8.60 8.30 2f7sA1 GLU 190 HA 0.02 -0.01 0.17 -0.75 4.29 3.72 2f7sA1 GLU 190 HB2 0.02 0.45 -0.32 -0.04 2.09 2.20 2f7sA1 GLU 190 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 2f7sA1 GLU 190 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 2f7sA1 GLU 190 HG3 0.02 0.03 -0.14 -0.04 2.34 2.20