============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 16 1.000 3.855 -2.978 3.176 -99.200 -91.000 PHE 29 1.000 -8.593 7.471 1.283 -99.200 -91.000 TYR 65 0.840 6.692 -6.242 6.965 -99.200 -91.000 PHE 68 1.000 -0.498 -5.268 5.232 -99.200 -91.000 HIS 74 0.900 -5.906 -0.548 16.499 -99.200 -91.000 PHE 88 1.000 -5.874 16.491 18.678 -99.200 -91.000 TYR 90 0.840 -12.546 7.022 13.107 -99.200 -91.000 PHE 91 1.000 -14.892 9.850 17.722 -99.200 -91.000 TYR 98 0.840 -10.392 24.409 15.790 -99.200 -91.000 PHE 111 1.000 -21.998 5.814 16.906 -99.200 -91.000 HIS 117 0.900 -31.822 9.124 17.387 -99.200 -91.000 TYR 135 0.840 -6.231 18.036 22.908 -99.200 -91.000 PHE 138 1.000 -14.503 12.880 21.682 -99.200 -91.000 TYR 180 0.840 -23.230 39.593 24.468 -99.200 -91.000 PHE 181 1.000 -19.025 37.296 21.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6iA13 ALA 1 HA 0.00 0.02 0.21 -0.75 4.34 3.82 1s6iA13 ALA 1 HB3 0.00 0.02 0.03 -0.04 1.41 1.41 1s6iA13 GLU 2 H 0.01 0.24 0.06 -0.55 8.60 8.36 1s6iA13 GLU 2 HA 0.01 0.03 0.72 -0.75 4.29 4.30 1s6iA13 GLU 2 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1s6iA13 GLU 2 HB3 0.01 0.20 0.26 -0.04 1.99 2.43 1s6iA13 GLU 2 HG2 0.01 -0.04 0.00 -0.04 2.34 2.28 1s6iA13 GLU 2 HG3 0.01 -0.04 0.00 -0.04 2.34 2.26 1s6iA13 ARG 3 H 0.01 0.24 -0.72 -0.55 8.46 7.43 1s6iA13 ARG 3 HA 0.01 0.22 0.73 -0.75 4.34 4.54 1s6iA13 ARG 3 HB2 0.01 0.05 -0.04 -0.04 1.90 1.88 1s6iA13 ARG 3 HB3 0.01 0.01 0.12 -0.04 1.80 1.90 1s6iA13 ARG 3 HG2 0.01 0.03 -0.10 -0.04 1.67 1.57 1s6iA13 ARG 3 HG3 0.01 -0.07 -0.16 -0.04 1.67 1.41 1s6iA13 ARG 3 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1s6iA13 ARG 3 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1s6iA13 LEU 4 H 0.02 0.06 -0.33 -0.55 8.37 7.56 1s6iA13 LEU 4 HA 0.01 0.24 0.70 -0.75 4.35 4.55 1s6iA13 LEU 4 HB2 0.02 -0.21 0.20 -0.04 1.64 1.62 1s6iA13 LEU 4 HB3 0.02 0.04 0.04 -0.04 1.64 1.71 1s6iA13 LEU 4 HG 0.01 0.04 -0.05 -0.04 1.64 1.60 1s6iA13 LEU 4 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1s6iA13 LEU 4 HD23 0.01 0.03 -0.08 -0.04 0.89 0.81 1s6iA13 SER 5 H 0.03 0.03 0.10 -0.55 8.46 8.07 1s6iA13 SER 5 HA 0.03 0.31 0.77 -0.75 4.49 4.85 1s6iA13 SER 5 HB2 0.03 0.12 -0.11 -0.04 3.95 3.95 1s6iA13 SER 5 HB3 0.05 -0.05 0.01 -0.04 3.93 3.90 1s6iA13 GLU 6 H 0.03 0.07 -0.02 -0.55 8.60 8.13 1s6iA13 GLU 6 HA 0.04 -0.03 0.80 -0.75 4.29 4.35 1s6iA13 GLU 6 HB2 0.04 0.23 0.01 -0.04 2.09 2.33 1s6iA13 GLU 6 HB3 0.05 -0.26 0.14 -0.04 1.99 1.88 1s6iA13 GLU 6 HG2 0.03 -0.14 0.17 -0.04 2.34 2.36 1s6iA13 GLU 6 HG3 0.02 0.15 0.23 -0.04 2.34 2.69 1s6iA13 GLU 7 H 0.03 0.14 -0.08 -0.55 8.60 8.15 1s6iA13 GLU 7 HA 0.02 0.29 0.63 -0.75 4.29 4.48 1s6iA13 GLU 7 HB2 0.02 -0.13 0.10 -0.04 2.09 2.04 1s6iA13 GLU 7 HB3 0.01 0.06 -0.05 -0.04 1.99 1.97 1s6iA13 GLU 7 HG2 0.01 0.02 -0.07 -0.04 2.34 2.26 1s6iA13 GLU 7 HG3 0.01 0.10 -0.12 -0.04 2.34 2.29 1s6iA13 GLU 8 H 0.02 -0.03 0.03 -0.55 8.60 8.07 1s6iA13 GLU 8 HA 0.02 0.26 0.71 -0.75 4.29 4.52 1s6iA13 GLU 8 HB2 0.01 0.05 0.06 -0.04 2.09 2.18 1s6iA13 GLU 8 HB3 0.02 -0.18 0.19 -0.04 1.99 1.98 1s6iA13 GLU 8 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.31 1s6iA13 GLU 8 HG3 0.02 0.01 -0.23 -0.04 2.34 2.10 1s6iA13 ILE 9 H 0.03 -0.01 0.07 -0.55 8.25 7.79 1s6iA13 ILE 9 HA 0.03 0.26 0.73 -0.75 4.18 4.46 1s6iA13 ILE 9 HB 0.04 -0.16 0.21 -0.04 1.89 1.95 1s6iA13 ILE 9 HG12 0.02 -0.07 0.01 -0.04 1.49 1.42 1s6iA13 ILE 9 HG13 0.02 0.03 0.03 -0.04 1.21 1.25 1s6iA13 ILE 9 HG23 0.06 0.01 -0.04 -0.04 0.93 0.93 1s6iA13 ILE 9 HD13 0.02 0.03 -0.06 -0.04 0.88 0.83 1s6iA13 GLY 10 H 0.06 0.12 0.08 -0.55 8.43 8.14 1s6iA13 GLY 10 HA2 0.06 0.17 0.50 -0.51 4.01 4.24 1s6iA13 GLY 10 HA3 0.10 0.09 0.35 -0.51 4.01 4.04 1s6iA13 GLY 11 H 0.07 0.22 0.06 -0.55 8.43 8.23 1s6iA13 GLY 11 HA2 0.07 0.14 0.46 -0.51 4.01 4.16 1s6iA13 GLY 11 HA3 0.07 0.08 -0.09 -0.51 4.01 3.56 1s6iA13 LEU 12 H 0.14 -0.04 -0.82 -0.55 8.37 7.11 1s6iA13 LEU 12 HA 0.38 0.18 0.49 -0.75 4.35 4.65 1s6iA13 LEU 12 HB2 0.22 -0.01 -0.01 -0.04 1.64 1.80 1s6iA13 LEU 12 HB3 0.60 0.05 -0.09 -0.04 1.64 2.15 1s6iA13 LEU 12 HG 0.18 0.08 -0.07 -0.04 1.64 1.79 1s6iA13 LEU 12 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 1s6iA13 LEU 12 HD23 0.01 0.03 0.00 -0.04 0.89 0.89 1s6iA13 LYS 13 H 0.19 0.32 -0.14 -0.55 8.42 8.24 1s6iA13 LYS 13 HA 0.42 0.08 0.40 -0.75 4.32 4.46 1s6iA13 LYS 13 HB2 0.18 0.01 0.16 -0.04 1.87 2.18 1s6iA13 LYS 13 HB3 0.06 0.01 0.15 -0.04 1.79 1.97 1s6iA13 LYS 13 HG2 -0.49 -0.02 0.06 -0.04 1.46 0.98 1s6iA13 LYS 13 HG3 -0.13 0.03 0.03 -0.04 1.46 1.34 1s6iA13 LYS 13 HD2 -0.05 0.02 -0.13 -0.04 1.69 1.49 1s6iA13 LYS 13 HD3 -0.05 -0.04 -0.46 -0.04 1.68 1.09 1s6iA13 LYS 13 HE2 -0.18 0.02 -0.02 -0.04 2.99 2.78 1s6iA13 LYS 13 HE3 -0.10 0.04 -0.05 -0.04 2.99 2.84 1s6iA13 GLU 14 H 0.06 0.18 -0.18 -0.55 8.60 8.11 1s6iA13 GLU 14 HA -0.01 0.10 0.40 -0.75 4.29 4.03 1s6iA13 GLU 14 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 1s6iA13 GLU 14 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 1s6iA13 GLU 14 HG2 -0.00 0.04 -0.23 -0.04 2.34 2.10 1s6iA13 GLU 14 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1s6iA13 LEU 15 H 0.08 0.19 -0.37 -0.55 8.37 7.72 1s6iA13 LEU 15 HA 0.05 0.08 0.31 -0.75 4.35 4.04 1s6iA13 LEU 15 HB2 0.17 0.20 0.17 -0.04 1.64 2.13 1s6iA13 LEU 15 HB3 0.39 -0.07 0.12 -0.04 1.64 2.04 1s6iA13 LEU 15 HG 0.65 -0.02 -0.08 -0.04 1.64 2.15 1s6iA13 LEU 15 HD13 0.12 0.00 0.01 -0.04 0.93 1.02 1s6iA13 LEU 15 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 1s6iA13 PHE 16 H -0.17 0.31 -0.82 -0.55 8.34 7.11 1s6iA13 PHE 16 HA -1.78 0.04 0.47 -0.75 4.62 2.60 1s6iA13 PHE 16 HB2 -1.21 -0.03 0.05 -0.04 3.15 1.92 1s6iA13 PHE 16 HB3 -0.29 0.27 0.25 -0.04 3.06 3.25 1s6iA13 PHE 16 HD2 -0.23 0.04 -0.08 -0.04 7.28 6.97 1s6iA13 PHE 16 HE2 0.04 0.07 -0.24 -0.04 7.38 7.21 1s6iA13 PHE 16 HZ 0.04 0.10 0.15 -0.04 7.32 7.58 1s6iA13 LYS 17 H -0.11 0.49 0.06 -0.55 8.42 8.30 1s6iA13 LYS 17 HA -0.56 -0.01 0.36 -0.75 4.32 3.36 1s6iA13 LYS 17 HB2 -0.13 0.03 0.06 -0.04 1.87 1.79 1s6iA13 LYS 17 HB3 -0.06 -0.04 0.10 -0.04 1.79 1.74 1s6iA13 LYS 17 HG2 -0.05 0.06 0.16 -0.04 1.46 1.58 1s6iA13 LYS 17 HG3 -0.08 0.10 -0.19 -0.04 1.46 1.24 1s6iA13 LYS 17 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.58 1s6iA13 LYS 17 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1s6iA13 LYS 17 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.92 1s6iA13 LYS 17 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1s6iA13 MET 18 H -0.19 0.16 -0.84 -0.55 8.47 7.05 1s6iA13 MET 18 HA -0.08 0.06 0.31 -0.75 4.52 4.05 1s6iA13 MET 18 HB2 -0.05 -0.09 0.10 -0.04 2.15 2.08 1s6iA13 MET 18 HB3 -0.02 0.03 -0.09 -0.04 2.03 1.91 1s6iA13 MET 18 HG2 -0.02 -0.00 -0.04 -0.04 2.63 2.52 1s6iA13 MET 18 HG3 -0.03 0.02 -0.14 -0.04 2.56 2.36 1s6iA13 MET 18 HE3 0.02 0.02 -0.04 -0.04 2.10 2.06 1s6iA13 ILE 19 H -0.19 0.31 -0.43 -0.55 8.25 7.39 1s6iA13 ILE 19 HA -0.04 0.03 0.36 -0.75 4.18 3.77 1s6iA13 ILE 19 HB -0.16 0.07 0.08 -0.04 1.89 1.84 1s6iA13 ILE 19 HG12 0.10 -0.08 0.06 -0.04 1.49 1.53 1s6iA13 ILE 19 HG13 0.15 0.31 0.19 -0.04 1.21 1.82 1s6iA13 ILE 19 HG23 -0.00 -0.08 -0.29 -0.04 0.93 0.51 1s6iA13 ILE 19 HD13 0.34 -0.02 0.01 -0.04 0.88 1.16 1s6iA13 ASP 20 H -0.31 0.35 -0.24 -0.55 8.40 7.65 1s6iA13 ASP 20 HA -0.10 -0.01 0.60 -0.75 4.63 4.36 1s6iA13 ASP 20 HB2 -0.14 -0.49 0.30 -0.04 2.71 2.34 1s6iA13 ASP 20 HB3 -0.18 0.29 -0.03 -0.04 2.70 2.74 1s6iA13 THR 21 H -0.08 0.66 -0.34 -0.55 8.28 7.96 1s6iA13 THR 21 HA -0.08 0.19 0.39 -0.75 4.39 4.14 1s6iA13 THR 21 HB -0.06 0.31 0.06 -0.04 4.32 4.59 1s6iA13 THR 21 HG23 -0.04 -0.04 0.00 -0.04 1.22 1.11 1s6iA13 ASP 22 H -0.05 -0.19 -0.25 -0.55 8.40 7.36 1s6iA13 ASP 22 HA -0.03 0.26 0.76 -0.75 4.63 4.86 1s6iA13 ASP 22 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 1s6iA13 ASP 22 HB3 -0.02 0.07 -0.16 -0.04 2.70 2.55 1s6iA13 ASN 23 H -0.05 -0.16 -0.03 -0.55 8.53 7.75 1s6iA13 ASN 23 HA -0.02 0.13 0.47 -0.75 4.76 4.59 1s6iA13 ASN 23 HB2 -0.03 -0.03 0.22 -0.04 2.88 3.00 1s6iA13 ASN 23 HB3 -0.05 -0.24 0.35 -0.04 2.79 2.81 1s6iA13 ASN 23 HD21 0.00 -0.09 0.09 -0.04 7.03 6.99 1s6iA13 ASN 23 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1s6iA13 SER 24 H -0.05 -0.31 0.22 -0.55 8.46 7.78 1s6iA13 SER 24 HA -0.02 0.19 0.30 -0.75 4.49 4.20 1s6iA13 SER 24 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 1s6iA13 SER 24 HB3 -0.00 0.29 0.03 -0.04 3.93 4.21 1s6iA13 GLY 25 H -0.07 -0.26 0.28 -0.55 8.43 7.83 1s6iA13 GLY 25 HA2 -0.15 0.11 0.33 -0.51 4.01 3.80 1s6iA13 GLY 25 HA3 -0.00 0.25 0.92 -0.51 4.01 4.66 1s6iA13 THR 26 H -0.04 -0.14 0.17 -0.55 8.28 7.72 1s6iA13 THR 26 HA 0.15 0.28 0.89 -0.75 4.39 4.96 1s6iA13 THR 26 HB 0.08 -0.02 -0.08 -0.04 4.32 4.26 1s6iA13 THR 26 HG23 0.09 0.05 -0.23 -0.04 1.22 1.08 1s6iA13 ILE 27 H 0.14 0.68 0.23 -0.55 8.25 8.76 1s6iA13 ILE 27 HA -0.00 0.14 0.92 -0.75 4.18 4.49 1s6iA13 ILE 27 HB 0.18 -0.13 0.23 -0.04 1.89 2.13 1s6iA13 ILE 27 HG12 -0.17 -0.01 -0.34 -0.04 1.49 0.93 1s6iA13 ILE 27 HG13 0.16 0.16 -0.15 -0.04 1.21 1.33 1s6iA13 ILE 27 HG23 0.08 0.02 -0.28 -0.04 0.93 0.72 1s6iA13 ILE 27 HD13 0.18 0.03 -0.09 -0.04 0.88 0.96 1s6iA13 THR 28 H 0.03 0.18 0.18 -0.55 8.28 8.12 1s6iA13 THR 28 HA 0.09 0.48 0.98 -0.75 4.39 5.19 1s6iA13 THR 28 HB 0.08 0.11 0.23 -0.04 4.32 4.71 1s6iA13 THR 28 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 1s6iA13 PHE 29 H 0.21 0.45 0.17 -0.55 8.34 8.62 1s6iA13 PHE 29 HA 0.02 0.02 0.28 -0.75 4.62 4.18 1s6iA13 PHE 29 HB2 0.01 0.04 0.16 -0.04 3.15 3.31 1s6iA13 PHE 29 HB3 0.01 0.05 0.05 -0.04 3.06 3.13 1s6iA13 PHE 29 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 1s6iA13 PHE 29 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1s6iA13 PHE 29 HZ 0.01 -0.11 -0.04 -0.04 7.32 7.14 1s6iA13 ASP 30 H 0.11 -0.02 -0.81 -0.55 8.40 7.13 1s6iA13 ASP 30 HA -0.02 0.14 0.60 -0.75 4.63 4.60 1s6iA13 ASP 30 HB2 0.04 -0.04 0.07 -0.04 2.71 2.73 1s6iA13 ASP 30 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 1s6iA13 GLU 31 H 0.00 0.28 0.17 -0.55 8.60 8.51 1s6iA13 GLU 31 HA -0.03 0.17 0.69 -0.75 4.29 4.36 1s6iA13 GLU 31 HB2 -0.01 -0.22 0.27 -0.04 2.09 2.09 1s6iA13 GLU 31 HB3 -0.04 0.06 -0.10 -0.04 1.99 1.86 1s6iA13 GLU 31 HG2 -0.04 -0.11 0.16 -0.04 2.34 2.31 1s6iA13 GLU 31 HG3 -0.04 0.14 0.13 -0.04 2.34 2.53 1s6iA13 LEU 32 H -0.03 0.73 -0.16 -0.55 8.37 8.36 1s6iA13 LEU 32 HA 0.02 0.04 0.17 -0.75 4.35 3.82 1s6iA13 LEU 32 HB2 -0.02 -0.05 -0.35 -0.04 1.64 1.18 1s6iA13 LEU 32 HB3 -0.18 0.04 -0.09 -0.04 1.64 1.38 1s6iA13 LEU 32 HG -0.01 -0.03 -0.15 -0.04 1.64 1.41 1s6iA13 LEU 32 HD13 -0.05 0.03 -0.15 -0.04 0.93 0.72 1s6iA13 LEU 32 HD23 0.06 0.01 -0.13 -0.04 0.89 0.78 1s6iA13 LYS 33 H -0.15 0.20 -0.51 -0.55 8.42 7.40 1s6iA13 LYS 33 HA -0.07 0.08 0.49 -0.75 4.32 4.07 1s6iA13 LYS 33 HB2 -0.09 0.04 -0.10 -0.04 1.87 1.68 1s6iA13 LYS 33 HB3 -0.14 -0.03 -0.02 -0.04 1.79 1.56 1s6iA13 LYS 33 HG2 -0.32 0.05 0.04 -0.04 1.46 1.18 1s6iA13 LYS 33 HG3 -0.13 0.14 -0.03 -0.04 1.46 1.39 1s6iA13 LYS 33 HD2 -0.17 0.02 0.08 -0.04 1.69 1.58 1s6iA13 LYS 33 HD3 -0.09 0.03 -0.00 -0.04 1.68 1.58 1s6iA13 LYS 33 HE2 -0.09 -0.00 -0.04 -0.04 2.99 2.82 1s6iA13 LYS 33 HE3 -0.12 0.02 -0.16 -0.04 2.99 2.68 1s6iA13 ASP 34 H -0.06 0.10 -0.25 -0.55 8.40 7.64 1s6iA13 ASP 34 HA -0.03 -0.02 0.38 -0.75 4.63 4.21 1s6iA13 ASP 34 HB2 -0.04 0.04 0.31 -0.04 2.71 2.99 1s6iA13 ASP 34 HB3 -0.04 0.20 0.23 -0.04 2.70 3.05 1s6iA13 GLY 35 H -0.02 0.31 -0.73 -0.55 8.43 7.44 1s6iA13 GLY 35 HA2 -0.01 0.13 0.33 -0.51 4.01 3.95 1s6iA13 GLY 35 HA3 0.03 0.04 0.26 -0.51 4.01 3.83 1s6iA13 LEU 36 H -0.00 0.32 -0.01 -0.55 8.37 8.14 1s6iA13 LEU 36 HA 0.01 0.15 0.73 -0.75 4.35 4.48 1s6iA13 LEU 36 HB2 -0.01 0.02 0.04 -0.04 1.64 1.64 1s6iA13 LEU 36 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 1s6iA13 LEU 36 HG 0.00 -0.01 -0.03 -0.04 1.64 1.56 1s6iA13 LEU 36 HD13 0.03 0.01 -0.10 -0.04 0.93 0.82 1s6iA13 LEU 36 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1s6iA13 LYS 37 H -0.02 0.57 0.00 -0.55 8.42 8.42 1s6iA13 LYS 37 HA -0.01 0.41 0.41 -0.75 4.32 4.37 1s6iA13 LYS 37 HB2 -0.02 -0.06 0.06 -0.04 1.87 1.81 1s6iA13 LYS 37 HB3 -0.02 0.02 -0.03 -0.04 1.79 1.71 1s6iA13 LYS 37 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 1s6iA13 LYS 37 HG3 -0.04 0.11 -0.40 -0.04 1.46 1.10 1s6iA13 LYS 37 HD2 -0.03 0.05 -0.04 -0.04 1.69 1.63 1s6iA13 LYS 37 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.51 1s6iA13 LYS 37 HE2 -0.06 -0.23 -0.23 -0.04 2.99 2.43 1s6iA13 LYS 37 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.89 1s6iA13 ARG 38 H -0.02 0.50 -0.18 -0.55 8.46 8.21 1s6iA13 ARG 38 HA -0.01 0.00 0.37 -0.75 4.34 3.95 1s6iA13 ARG 38 HB2 -0.02 -0.08 0.15 -0.04 1.90 1.91 1s6iA13 ARG 38 HB3 -0.02 0.19 0.11 -0.04 1.80 2.05 1s6iA13 ARG 38 HG2 -0.01 0.00 -0.30 -0.04 1.67 1.32 1s6iA13 ARG 38 HG3 -0.02 -0.07 0.03 -0.04 1.67 1.57 1s6iA13 ARG 38 HD2 -0.03 -0.04 0.03 -0.04 3.22 3.14 1s6iA13 ARG 38 HD3 -0.02 0.09 -0.01 -0.04 3.22 3.24 1s6iA13 VAL 39 H -0.00 0.13 -0.51 -0.55 8.24 7.31 1s6iA13 VAL 39 HA -0.00 0.04 0.44 -0.75 4.13 3.85 1s6iA13 VAL 39 HB 0.01 0.14 0.20 -0.04 2.12 2.43 1s6iA13 VAL 39 HG13 0.00 0.04 -0.06 -0.04 0.97 0.91 1s6iA13 VAL 39 HG23 0.01 -0.02 0.07 -0.04 0.95 0.97 1s6iA13 GLY 40 H -0.00 0.42 -0.44 -0.55 8.43 7.86 1s6iA13 GLY 40 HA2 -0.00 0.02 0.29 -0.51 4.01 3.80 1s6iA13 GLY 40 HA3 -0.00 0.11 0.85 -0.51 4.01 4.47 1s6iA13 SER 41 H -0.00 0.16 -0.04 -0.55 8.46 8.04 1s6iA13 SER 41 HA -0.00 0.04 0.38 -0.75 4.49 4.16 1s6iA13 SER 41 HB2 -0.00 -0.02 -0.07 -0.04 3.95 3.82 1s6iA13 SER 41 HB3 -0.00 -0.06 -0.07 -0.04 3.93 3.75 1s6iA13 GLU 42 H -0.01 0.14 0.07 -0.55 8.60 8.26 1s6iA13 GLU 42 HA -0.01 0.17 0.94 -0.75 4.29 4.63 1s6iA13 GLU 42 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 1s6iA13 GLU 42 HB3 -0.01 0.13 -0.05 -0.04 1.99 2.02 1s6iA13 GLU 42 HG2 -0.00 -0.00 0.12 -0.04 2.34 2.42 1s6iA13 GLU 42 HG3 -0.00 -0.05 0.19 -0.04 2.34 2.44 1s6iA13 LEU 43 H -0.02 0.19 0.03 -0.55 8.37 8.02 1s6iA13 LEU 43 HA -0.01 0.20 0.85 -0.75 4.35 4.64 1s6iA13 LEU 43 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.62 1s6iA13 LEU 43 HB3 -0.02 0.05 -0.06 -0.04 1.64 1.57 1s6iA13 LEU 43 HG -0.03 0.02 -0.10 -0.04 1.64 1.50 1s6iA13 LEU 43 HD13 -0.06 -0.00 -0.22 -0.04 0.93 0.61 1s6iA13 LEU 43 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 1s6iA13 MET 44 H -0.01 0.13 0.15 -0.55 8.47 8.20 1s6iA13 MET 44 HA -0.01 0.28 0.89 -0.75 4.52 4.93 1s6iA13 MET 44 HB2 0.02 -0.08 0.12 -0.04 2.15 2.16 1s6iA13 MET 44 HB3 0.01 0.14 0.01 -0.04 2.03 2.15 1s6iA13 MET 44 HG2 0.01 0.06 0.07 -0.04 2.63 2.73 1s6iA13 MET 44 HG3 0.02 -0.19 -0.12 -0.04 2.56 2.23 1s6iA13 MET 44 HE3 0.02 0.02 -0.05 -0.04 2.10 2.05 1s6iA13 GLU 45 H 0.03 0.24 0.17 -0.55 8.60 8.48 1s6iA13 GLU 45 HA -0.12 0.11 0.44 -0.75 4.29 3.96 1s6iA13 GLU 45 HB2 0.15 -0.02 0.21 -0.04 2.09 2.39 1s6iA13 GLU 45 HB3 0.55 0.04 0.03 -0.04 1.99 2.58 1s6iA13 GLU 45 HG2 0.32 0.06 0.06 -0.04 2.34 2.74 1s6iA13 GLU 45 HG3 0.05 0.04 0.08 -0.04 2.34 2.46 1s6iA13 SER 46 H 0.09 0.18 0.01 -0.55 8.46 8.19 1s6iA13 SER 46 HA 0.13 0.06 0.31 -0.75 4.49 4.23 1s6iA13 SER 46 HB2 0.05 0.00 -0.02 -0.04 3.95 3.94 1s6iA13 SER 46 HB3 0.06 0.10 0.06 -0.04 3.93 4.12 1s6iA13 GLU 47 H 0.03 0.13 -1.13 -0.55 8.60 7.08 1s6iA13 GLU 47 HA 0.02 0.17 0.62 -0.75 4.29 4.35 1s6iA13 GLU 47 HB2 -0.02 0.23 0.16 -0.04 2.09 2.43 1s6iA13 GLU 47 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1s6iA13 GLU 47 HG2 0.01 0.08 -0.03 -0.04 2.34 2.37 1s6iA13 GLU 47 HG3 0.02 -0.11 -0.07 -0.04 2.34 2.13 1s6iA13 ILE 48 H -0.04 0.46 0.22 -0.55 8.25 8.34 1s6iA13 ILE 48 HA -0.07 0.08 0.37 -0.75 4.18 3.80 1s6iA13 ILE 48 HB -0.36 0.17 0.30 -0.04 1.89 1.96 1s6iA13 ILE 48 HG12 -0.40 0.04 0.01 -0.04 1.49 1.10 1s6iA13 ILE 48 HG13 -0.19 -0.05 -0.16 -0.04 1.21 0.77 1s6iA13 ILE 48 HG23 -0.37 -0.02 -0.12 -0.04 0.93 0.38 1s6iA13 ILE 48 HD13 -0.11 -0.03 -0.11 -0.04 0.88 0.59 1s6iA13 LYS 49 H 0.14 0.51 -0.12 -0.55 8.42 8.40 1s6iA13 LYS 49 HA 0.21 -0.07 0.39 -0.75 4.32 4.10 1s6iA13 LYS 49 HB2 0.37 -0.03 0.03 -0.04 1.87 2.20 1s6iA13 LYS 49 HB3 0.18 0.17 -0.03 -0.04 1.79 2.07 1s6iA13 LYS 49 HG2 0.20 0.04 -0.04 -0.04 1.46 1.62 1s6iA13 LYS 49 HG3 0.13 -0.04 0.08 -0.04 1.46 1.59 1s6iA13 LYS 49 HD2 0.11 0.00 -0.02 -0.04 1.69 1.75 1s6iA13 LYS 49 HD3 0.08 0.11 0.00 -0.04 1.68 1.83 1s6iA13 LYS 49 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1s6iA13 LYS 49 HE3 -0.04 0.04 0.01 -0.04 2.99 2.96 1s6iA13 ASP 50 H 0.04 0.25 -0.95 -0.55 8.40 7.20 1s6iA13 ASP 50 HA -0.09 0.06 0.50 -0.75 4.63 4.34 1s6iA13 ASP 50 HB2 0.01 0.05 0.17 -0.04 2.71 2.90 1s6iA13 ASP 50 HB3 -0.02 0.25 0.16 -0.04 2.70 3.04 1s6iA13 LEU 51 H -0.02 0.39 -0.21 -0.55 8.37 7.98 1s6iA13 LEU 51 HA -0.09 0.23 0.65 -0.75 4.35 4.39 1s6iA13 LEU 51 HB2 -0.05 0.02 0.05 -0.04 1.64 1.61 1s6iA13 LEU 51 HB3 -0.03 0.05 0.13 -0.04 1.64 1.74 1s6iA13 LEU 51 HG -0.05 -0.08 -0.15 -0.04 1.64 1.32 1s6iA13 LEU 51 HD13 -0.13 0.01 -0.00 -0.04 0.93 0.77 1s6iA13 LEU 51 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 1s6iA13 MET 52 H 0.01 0.36 -0.03 -0.55 8.47 8.27 1s6iA13 MET 52 HA 0.02 0.09 0.67 -0.75 4.52 4.55 1s6iA13 MET 52 HB2 0.08 0.01 -0.03 -0.04 2.15 2.17 1s6iA13 MET 52 HB3 0.12 -0.06 0.15 -0.04 2.03 2.20 1s6iA13 MET 52 HG2 0.08 0.11 -0.20 -0.04 2.63 2.58 1s6iA13 MET 52 HG3 0.07 -0.04 -0.07 -0.04 2.56 2.47 1s6iA13 MET 52 HE3 0.12 0.04 -0.27 -0.04 2.10 1.94 1s6iA13 ASP 53 H 0.06 0.22 0.19 -0.55 8.40 8.32 1s6iA13 ASP 53 HA 0.03 0.06 0.45 -0.75 4.63 4.41 1s6iA13 ASP 53 HB2 0.09 -0.14 0.15 -0.04 2.71 2.77 1s6iA13 ASP 53 HB3 0.14 0.14 0.14 -0.04 2.70 3.08 1s6iA13 ALA 54 H -0.11 0.21 -0.20 -0.55 8.40 7.76 1s6iA13 ALA 54 HA -0.26 0.10 0.59 -0.75 4.34 4.02 1s6iA13 ALA 54 HB3 -0.39 -0.04 0.13 -0.04 1.41 1.07 1s6iA13 ALA 55 H -0.15 -0.15 -0.80 -0.55 8.40 6.76 1s6iA13 ALA 55 HA -0.60 0.18 0.91 -0.75 4.34 4.08 1s6iA13 ALA 55 HB3 -0.17 -0.00 0.16 -0.04 1.41 1.36 1s6iA13 ASP 56 H -0.06 0.14 0.11 -0.55 8.40 8.04 1s6iA13 ASP 56 HA -0.00 0.00 0.44 -0.75 4.63 4.32 1s6iA13 ASP 56 HB2 0.02 -0.04 0.24 -0.04 2.71 2.90 1s6iA13 ASP 56 HB3 0.02 0.23 0.19 -0.04 2.70 3.10 1s6iA13 ILE 57 H 0.02 0.03 0.21 -0.55 8.25 7.96 1s6iA13 ILE 57 HA 0.04 0.25 0.52 -0.75 4.18 4.23 1s6iA13 ILE 57 HB 0.01 -0.12 0.01 -0.04 1.89 1.75 1s6iA13 ILE 57 HG12 0.02 -0.06 0.08 -0.04 1.49 1.50 1s6iA13 ILE 57 HG13 0.01 -0.07 0.01 -0.04 1.21 1.12 1s6iA13 ILE 57 HG23 0.02 0.01 0.06 -0.04 0.93 0.98 1s6iA13 ILE 57 HD13 0.08 0.11 -0.02 -0.04 0.88 1.01 1s6iA13 ASP 58 H 0.02 -0.05 -0.22 -0.55 8.40 7.61 1s6iA13 ASP 58 HA 0.02 0.32 0.79 -0.75 4.63 5.01 1s6iA13 ASP 58 HB2 0.03 -0.12 0.05 -0.04 2.71 2.63 1s6iA13 ASP 58 HB3 0.02 0.04 0.15 -0.04 2.70 2.87 1s6iA13 LYS 59 H 0.02 0.31 -0.40 -0.55 8.42 7.80 1s6iA13 LYS 59 HA 0.04 -0.19 0.26 -0.75 4.32 3.67 1s6iA13 LYS 59 HB2 0.02 0.32 0.04 -0.04 1.87 2.20 1s6iA13 LYS 59 HB3 0.01 0.09 0.08 -0.04 1.79 1.93 1s6iA13 LYS 59 HG2 0.04 -0.22 -0.26 -0.04 1.46 0.98 1s6iA13 LYS 59 HG3 0.04 0.05 -0.05 -0.04 1.46 1.45 1s6iA13 LYS 59 HD2 0.00 0.16 -0.04 -0.04 1.69 1.78 1s6iA13 LYS 59 HD3 0.02 -0.13 -0.57 -0.04 1.68 0.95 1s6iA13 LYS 59 HE2 0.04 -0.17 -0.06 -0.04 2.99 2.75 1s6iA13 LYS 59 HE3 0.02 0.09 -0.00 -0.04 2.99 3.05 1s6iA13 SER 60 H 0.04 -0.03 0.25 -0.55 8.46 8.17 1s6iA13 SER 60 HA 0.01 0.25 0.85 -0.75 4.49 4.84 1s6iA13 SER 60 HB2 0.02 -0.04 0.20 -0.04 3.95 4.08 1s6iA13 SER 60 HB3 0.02 0.14 0.02 -0.04 3.93 4.07 1s6iA13 GLY 61 H 0.05 0.07 0.01 -0.55 8.43 8.01 1s6iA13 GLY 61 HA2 0.09 -0.04 0.33 -0.51 4.01 3.88 1s6iA13 GLY 61 HA3 0.04 0.20 0.60 -0.51 4.01 4.34 1s6iA13 THR 62 H 0.06 0.02 -0.16 -0.55 8.28 7.65 1s6iA13 THR 62 HA 0.09 0.33 0.52 -0.75 4.39 4.58 1s6iA13 THR 62 HB 0.06 0.03 -0.13 -0.04 4.32 4.24 1s6iA13 THR 62 HG23 0.08 -0.02 -0.28 -0.04 1.22 0.95 1s6iA13 ILE 63 H 0.13 0.63 0.33 -0.55 8.25 8.79 1s6iA13 ILE 63 HA 0.12 0.12 0.95 -0.75 4.18 4.62 1s6iA13 ILE 63 HB 0.22 -0.02 0.06 -0.04 1.89 2.12 1s6iA13 ILE 63 HG12 0.09 -0.02 -0.07 -0.04 1.49 1.44 1s6iA13 ILE 63 HG13 0.10 -0.09 -0.24 -0.04 1.21 0.94 1s6iA13 ILE 63 HG23 0.30 0.05 -0.45 -0.04 0.93 0.79 1s6iA13 ILE 63 HD13 0.08 0.04 -0.13 -0.04 0.88 0.83 1s6iA13 ASP 64 H 0.11 0.08 0.17 -0.55 8.40 8.21 1s6iA13 ASP 64 HA 0.35 0.33 0.92 -0.75 4.63 5.48 1s6iA13 ASP 64 HB2 0.03 -0.09 0.12 -0.04 2.71 2.73 1s6iA13 ASP 64 HB3 0.04 0.01 0.17 -0.04 2.70 2.87 1s6iA13 TYR 65 H -0.29 0.29 0.16 -0.55 8.29 7.90 1s6iA13 TYR 65 HA -2.34 0.11 0.33 -0.75 4.56 1.89 1s6iA13 TYR 65 HB2 -0.62 0.11 0.16 -0.04 3.06 2.66 1s6iA13 TYR 65 HB3 -0.32 -0.02 0.11 -0.04 2.98 2.71 1s6iA13 TYR 65 HD2 -0.36 0.02 0.02 -0.04 7.15 6.79 1s6iA13 TYR 65 HE2 -0.04 -0.03 -0.03 -0.04 6.85 6.71 1s6iA13 GLY 66 H -0.17 0.04 -0.41 -0.55 8.43 7.34 1s6iA13 GLY 66 HA2 -0.36 0.15 0.56 -0.51 4.01 3.85 1s6iA13 GLY 66 HA3 -0.14 0.10 0.29 -0.51 4.01 3.75 1s6iA13 GLU 67 H -0.04 0.03 0.01 -0.55 8.60 8.04 1s6iA13 GLU 67 HA -0.01 0.06 0.34 -0.75 4.29 3.93 1s6iA13 GLU 67 HB2 0.09 -0.15 0.17 -0.04 2.09 2.16 1s6iA13 GLU 67 HB3 0.05 0.01 0.16 -0.04 1.99 2.17 1s6iA13 GLU 67 HG2 0.02 0.03 0.09 -0.04 2.34 2.44 1s6iA13 GLU 67 HG3 0.01 -0.04 0.15 -0.04 2.34 2.42 1s6iA13 PHE 68 H 0.02 0.31 -1.03 -0.55 8.34 7.09 1s6iA13 PHE 68 HA 0.06 0.07 0.35 -0.75 4.62 4.34 1s6iA13 PHE 68 HB2 0.13 -0.01 -0.16 -0.04 3.15 3.07 1s6iA13 PHE 68 HB3 -0.21 0.19 0.07 -0.04 3.06 3.08 1s6iA13 PHE 68 HD2 0.18 -0.05 -0.16 -0.04 7.28 7.20 1s6iA13 PHE 68 HE2 0.10 -0.08 -0.06 -0.04 7.38 7.30 1s6iA13 PHE 68 HZ 0.09 0.04 -0.30 -0.04 7.32 7.11 1s6iA13 ILE 69 H -0.04 0.41 0.08 -0.55 8.25 8.15 1s6iA13 ILE 69 HA -0.08 0.02 0.48 -0.75 4.18 3.84 1s6iA13 ILE 69 HB -0.12 0.06 0.08 -0.04 1.89 1.87 1s6iA13 ILE 69 HG12 -0.11 -0.10 0.07 -0.04 1.49 1.31 1s6iA13 ILE 69 HG13 -0.39 0.27 0.35 -0.04 1.21 1.40 1s6iA13 ILE 69 HG23 -0.04 -0.02 0.06 -0.04 0.93 0.89 1s6iA13 ILE 69 HD13 -0.53 -0.02 0.01 -0.04 0.88 0.30 1s6iA13 ALA 70 H -0.07 0.61 -0.13 -0.55 8.40 8.25 1s6iA13 ALA 70 HA -0.02 0.06 0.34 -0.75 4.34 3.96 1s6iA13 ALA 70 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 1s6iA13 ALA 71 H -0.10 0.07 -1.25 -0.55 8.40 6.57 1s6iA13 ALA 71 HA -0.07 0.16 0.54 -0.75 4.34 4.21 1s6iA13 ALA 71 HB3 -0.14 0.05 0.12 -0.04 1.41 1.40 1s6iA13 THR 72 H -0.14 0.25 -0.07 -0.55 8.28 7.76 1s6iA13 THR 72 HA -0.09 0.19 0.78 -0.75 4.39 4.52 1s6iA13 THR 72 HB -0.08 0.00 0.02 -0.04 4.32 4.22 1s6iA13 THR 72 HG23 -0.32 0.01 -0.05 -0.04 1.22 0.81 1s6iA13 VAL 73 H -0.05 0.58 0.22 -0.55 8.24 8.44 1s6iA13 VAL 73 HA -0.02 0.07 0.35 -0.75 4.13 3.78 1s6iA13 VAL 73 HB -0.03 -0.06 0.12 -0.04 2.12 2.11 1s6iA13 VAL 73 HG13 -0.03 0.04 -0.17 -0.04 0.97 0.77 1s6iA13 VAL 73 HG23 -0.02 0.03 0.08 -0.04 0.95 0.99 1s6iA13 HIS 74 H 0.06 0.00 -1.17 -0.55 8.41 6.75 1s6iA13 HIS 74 HA -0.03 0.05 0.31 -0.75 4.63 4.20 1s6iA13 HIS 74 HB2 -0.05 0.41 0.06 -0.04 3.26 3.65 1s6iA13 HIS 74 HB3 -0.05 0.03 -0.06 -0.04 3.20 3.07 1s6iA13 HIS 74 HD2 -0.02 0.04 0.03 -0.04 6.97 6.97 1s6iA13 HIS 74 HE1 -0.02 -0.07 -0.03 -0.04 7.75 7.58 1s6iA13 LEU 75 H 0.08 0.26 -0.22 -0.55 8.37 7.94 1s6iA13 LEU 75 HA 0.10 0.05 0.34 -0.75 4.35 4.09 1s6iA13 LEU 75 HB2 -0.00 0.11 0.07 -0.04 1.64 1.78 1s6iA13 LEU 75 HB3 0.01 -0.08 0.11 -0.04 1.64 1.64 1s6iA13 LEU 75 HG -0.02 0.18 0.16 -0.04 1.64 1.91 1s6iA13 LEU 75 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.85 1s6iA13 LEU 75 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 1s6iA13 ASN 76 H 0.02 0.06 -1.36 -0.55 8.53 6.69 1s6iA13 ASN 76 HA -0.00 0.14 0.88 -0.75 4.76 5.02 1s6iA13 ASN 76 HB2 -0.01 -0.03 -0.10 -0.04 2.88 2.70 1s6iA13 ASN 76 HB3 -0.01 -0.06 0.16 -0.04 2.79 2.83 1s6iA13 ASN 76 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.95 1s6iA13 ASN 76 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 1s6iA13 LYS 77 H -0.02 0.23 -0.18 -0.55 8.42 7.90 1s6iA13 LYS 77 HA -0.04 0.07 0.57 -0.75 4.32 4.17 1s6iA13 LYS 77 HB2 -0.12 0.22 -0.07 -0.04 1.87 1.86 1s6iA13 LYS 77 HB3 -0.08 -0.35 0.19 -0.04 1.79 1.51 1s6iA13 LYS 77 HG2 -0.07 0.62 -0.32 -0.04 1.46 1.65 1s6iA13 LYS 77 HG3 -0.14 -0.11 -0.05 -0.04 1.46 1.12 1s6iA13 LYS 77 HD2 -0.06 -0.13 0.08 -0.04 1.69 1.54 1s6iA13 LYS 77 HD3 -0.04 0.04 0.23 -0.04 1.68 1.87 1s6iA13 LYS 77 HE2 -0.04 0.09 0.03 -0.04 2.99 3.02 1s6iA13 LYS 77 HE3 -0.06 -0.08 -0.03 -0.04 2.99 2.78 1s6iA13 LEU 78 H -0.05 0.17 0.08 -0.55 8.37 8.02 1s6iA13 LEU 78 HA -0.02 0.05 0.61 -0.75 4.35 4.24 1s6iA13 LEU 78 HB2 -0.03 0.06 0.22 -0.04 1.64 1.85 1s6iA13 LEU 78 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.67 1s6iA13 LEU 78 HG -0.02 0.01 0.05 -0.04 1.64 1.64 1s6iA13 LEU 78 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 1s6iA13 LEU 78 HD23 -0.03 -0.02 0.05 -0.04 0.89 0.85 1s6iA13 GLU 79 H -0.01 0.33 0.27 -0.55 8.60 8.65 1s6iA13 GLU 79 HA 0.01 0.08 0.25 -0.75 4.29 3.88 1s6iA13 GLU 79 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 1s6iA13 GLU 79 HB3 0.01 0.06 0.15 -0.04 1.99 2.17 1s6iA13 GLU 79 HG2 -0.00 -0.05 0.10 -0.04 2.34 2.36 1s6iA13 GLU 79 HG3 0.01 -0.00 -0.17 -0.04 2.34 2.13 1s6iA13 ARG 80 H -0.00 -0.17 -0.87 -0.55 8.46 6.87 1s6iA13 ARG 80 HA 0.01 -0.07 0.32 -0.75 4.34 3.85 1s6iA13 ARG 80 HB2 -0.00 0.09 0.00 -0.04 1.90 1.94 1s6iA13 ARG 80 HB3 0.00 -0.03 0.09 -0.04 1.80 1.83 1s6iA13 ARG 80 HG2 -0.00 -0.10 -0.01 -0.04 1.67 1.52 1s6iA13 ARG 80 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.65 1s6iA13 ARG 80 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1s6iA13 ARG 80 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 1s6iA13 GLU 81 H 0.02 -0.03 0.17 -0.55 8.60 8.22 1s6iA13 GLU 81 HA 0.04 0.04 0.42 -0.75 4.29 4.04 1s6iA13 GLU 81 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 1s6iA13 GLU 81 HB3 0.03 0.03 0.11 -0.04 1.99 2.12 1s6iA13 GLU 81 HG2 0.03 -0.05 0.14 -0.04 2.34 2.41 1s6iA13 GLU 81 HG3 0.03 -0.01 0.06 -0.04 2.34 2.39 1s6iA13 GLU 82 H 0.05 0.03 0.15 -0.55 8.60 8.28 1s6iA13 GLU 82 HA 0.02 0.22 0.72 -0.75 4.29 4.49 1s6iA13 GLU 82 HB2 0.06 -0.00 0.13 -0.04 2.09 2.24 1s6iA13 GLU 82 HB3 0.04 -0.25 0.23 -0.04 1.99 1.97 1s6iA13 GLU 82 HG2 0.09 0.01 0.03 -0.04 2.34 2.42 1s6iA13 GLU 82 HG3 0.02 0.10 -0.02 -0.04 2.34 2.39 1s6iA13 ASN 83 H 0.04 0.07 0.12 -0.55 8.53 8.21 1s6iA13 ASN 83 HA 0.02 0.24 0.53 -0.75 4.76 4.79 1s6iA13 ASN 83 HB2 0.04 -0.06 0.13 -0.04 2.88 2.96 1s6iA13 ASN 83 HB3 0.03 -0.17 0.25 -0.04 2.79 2.86 1s6iA13 ASN 83 HD21 0.03 -0.03 0.05 -0.04 7.03 7.05 1s6iA13 ASN 83 HD22 0.01 0.07 0.02 -0.04 7.74 7.81 1s6iA13 LEU 84 H 0.04 0.16 0.18 -0.55 8.37 8.20 1s6iA13 LEU 84 HA 0.06 0.26 0.70 -0.75 4.35 4.61 1s6iA13 LEU 84 HB2 0.03 0.06 0.06 -0.04 1.64 1.75 1s6iA13 LEU 84 HB3 0.00 0.09 0.06 -0.04 1.64 1.75 1s6iA13 LEU 84 HG 0.00 0.11 0.02 -0.04 1.64 1.73 1s6iA13 LEU 84 HD13 0.03 -0.04 0.12 -0.04 0.93 1.00 1s6iA13 LEU 84 HD23 0.10 -0.01 -0.21 -0.04 0.89 0.72 1s6iA13 VAL 85 H 0.08 0.09 0.04 -0.55 8.24 7.90 1s6iA13 VAL 85 HA 0.20 0.10 0.48 -0.75 4.13 4.15 1s6iA13 VAL 85 HB 0.10 0.05 0.08 -0.04 2.12 2.30 1s6iA13 VAL 85 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.95 1s6iA13 VAL 85 HG23 0.19 0.03 -0.04 -0.04 0.95 1.08 1s6iA13 SER 86 H 0.09 0.06 -0.56 -0.55 8.46 7.50 1s6iA13 SER 86 HA 0.10 0.14 0.25 -0.75 4.49 4.22 1s6iA13 SER 86 HB2 0.07 0.14 -0.10 -0.04 3.95 4.01 1s6iA13 SER 86 HB3 0.10 0.10 0.01 -0.04 3.93 4.09 1s6iA13 ALA 87 H 0.08 0.24 -0.73 -0.55 8.40 7.44 1s6iA13 ALA 87 HA 0.00 0.02 0.59 -0.75 4.34 4.20 1s6iA13 ALA 87 HB3 -0.60 0.05 -0.00 -0.04 1.41 0.82 1s6iA13 PHE 88 H 0.23 0.20 -0.05 -0.55 8.34 8.17 1s6iA13 PHE 88 HA 0.02 -0.11 0.25 -0.75 4.62 4.03 1s6iA13 PHE 88 HB2 0.13 -0.04 0.13 -0.04 3.15 3.33 1s6iA13 PHE 88 HB3 0.01 0.14 0.05 -0.04 3.06 3.22 1s6iA13 PHE 88 HD2 -0.03 -0.04 -0.02 -0.04 7.28 7.14 1s6iA13 PHE 88 HE2 -0.17 -0.09 0.02 -0.04 7.38 7.10 1s6iA13 PHE 88 HZ -0.27 0.09 0.04 -0.04 7.32 7.14 1s6iA13 SER 89 H 0.13 0.14 -1.11 -0.55 8.46 7.08 1s6iA13 SER 89 HA -0.09 0.15 0.57 -0.75 4.49 4.36 1s6iA13 SER 89 HB2 0.06 -0.07 -0.08 -0.04 3.95 3.81 1s6iA13 SER 89 HB3 0.10 0.05 0.01 -0.04 3.93 4.05 1s6iA13 TYR 90 H 0.22 0.33 0.02 -0.55 8.29 8.31 1s6iA13 TYR 90 HA 0.02 0.06 0.46 -0.75 4.56 4.34 1s6iA13 TYR 90 HB2 0.09 0.11 0.08 -0.04 3.06 3.30 1s6iA13 TYR 90 HB3 0.29 -0.12 0.22 -0.04 2.98 3.32 1s6iA13 TYR 90 HD2 0.18 -0.01 -0.03 -0.04 7.15 7.24 1s6iA13 TYR 90 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 1s6iA13 PHE 91 H 0.47 0.06 0.16 -0.55 8.34 8.48 1s6iA13 PHE 91 HA -0.38 0.08 0.38 -0.75 4.62 3.94 1s6iA13 PHE 91 HB2 -0.38 -0.13 -0.03 -0.04 3.15 2.58 1s6iA13 PHE 91 HB3 -0.44 -0.05 -0.11 -0.04 3.06 2.41 1s6iA13 PHE 91 HD2 -0.28 -0.05 0.01 -0.04 7.28 6.92 1s6iA13 PHE 91 HE2 0.16 0.02 -0.04 -0.04 7.38 7.48 1s6iA13 PHE 91 HZ 0.12 0.03 -0.03 -0.04 7.32 7.39 1s6iA13 ASP 92 H 0.03 0.42 -0.47 -0.55 8.40 7.83 1s6iA13 ASP 92 HA -0.04 -0.01 0.37 -0.75 4.63 4.19 1s6iA13 ASP 92 HB2 0.01 -0.09 0.07 -0.04 2.71 2.66 1s6iA13 ASP 92 HB3 -0.32 -0.02 0.23 -0.04 2.70 2.55 1s6iA13 LYS 93 H -0.11 0.79 -0.19 -0.55 8.42 8.35 1s6iA13 LYS 93 HA -0.07 0.38 0.34 -0.75 4.32 4.22 1s6iA13 LYS 93 HB2 -0.15 0.21 0.22 -0.04 1.87 2.11 1s6iA13 LYS 93 HB3 -0.10 -0.19 0.10 -0.04 1.79 1.56 1s6iA13 LYS 93 HG2 -0.07 -0.08 -0.00 -0.04 1.46 1.26 1s6iA13 LYS 93 HG3 -0.04 0.11 0.13 -0.04 1.46 1.62 1s6iA13 LYS 93 HD2 -0.09 -0.09 0.02 -0.04 1.69 1.49 1s6iA13 LYS 93 HD3 -0.05 -0.10 0.02 -0.04 1.68 1.52 1s6iA13 LYS 93 HE2 -0.20 0.11 0.07 -0.04 2.99 2.92 1s6iA13 LYS 93 HE3 -0.21 0.07 0.12 -0.04 2.99 2.92 1s6iA13 ASP 94 H -0.08 0.02 -0.18 -0.55 8.40 7.61 1s6iA13 ASP 94 HA -0.07 0.17 0.60 -0.75 4.63 4.57 1s6iA13 ASP 94 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 1s6iA13 ASP 94 HB3 -0.02 0.01 0.13 -0.04 2.70 2.78 1s6iA13 GLY 95 H -0.19 0.22 -0.36 -0.55 8.43 7.55 1s6iA13 GLY 95 HA2 -0.71 0.12 0.41 -0.51 4.01 3.32 1s6iA13 GLY 95 HA3 -0.38 0.16 0.38 -0.51 4.01 3.65 1s6iA13 SER 96 H -0.07 0.02 -1.11 -0.55 8.46 6.76 1s6iA13 SER 96 HA -0.00 0.15 0.33 -0.75 4.49 4.21 1s6iA13 SER 96 HB2 0.19 0.02 0.10 -0.04 3.95 4.22 1s6iA13 SER 96 HB3 0.05 0.10 0.07 -0.04 3.93 4.11 1s6iA13 GLY 97 H -0.08 -0.02 -1.05 -0.55 8.43 6.74 1s6iA13 GLY 97 HA2 0.22 0.04 0.28 -0.51 4.01 4.04 1s6iA13 GLY 97 HA3 -0.39 0.26 0.86 -0.51 4.01 4.22 1s6iA13 TYR 98 H 0.04 0.13 -0.11 -0.55 8.29 7.80 1s6iA13 TYR 98 HA 0.10 0.10 0.86 -0.75 4.56 4.87 1s6iA13 TYR 98 HB2 0.03 -0.00 -0.19 -0.04 3.06 2.85 1s6iA13 TYR 98 HB3 0.05 -0.05 -0.13 -0.04 2.98 2.81 1s6iA13 TYR 98 HD2 0.04 -0.08 -0.20 -0.04 7.15 6.87 1s6iA13 TYR 98 HE2 0.04 0.05 -0.07 -0.04 6.85 6.83 1s6iA13 ILE 99 H 0.17 0.30 0.02 -0.55 8.25 8.18 1s6iA13 ILE 99 HA 0.03 0.12 0.87 -0.75 4.18 4.45 1s6iA13 ILE 99 HB 0.06 -0.03 0.19 -0.04 1.89 2.08 1s6iA13 ILE 99 HG12 -0.01 0.12 -0.34 -0.04 1.49 1.21 1s6iA13 ILE 99 HG13 0.07 -0.09 -0.52 -0.04 1.21 0.63 1s6iA13 ILE 99 HG23 -0.05 0.03 -0.25 -0.04 0.93 0.63 1s6iA13 ILE 99 HD13 -0.04 -0.01 -0.37 -0.04 0.88 0.42 1s6iA13 THR 100 H 0.01 0.15 0.11 -0.55 8.28 8.00 1s6iA13 THR 100 HA 0.02 0.22 0.71 -0.75 4.39 4.60 1s6iA13 THR 100 HB -0.01 0.10 0.15 -0.04 4.32 4.53 1s6iA13 THR 100 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.14 1s6iA13 LEU 101 H -0.00 0.42 0.26 -0.55 8.37 8.50 1s6iA13 LEU 101 HA -0.02 0.08 0.46 -0.75 4.35 4.12 1s6iA13 LEU 101 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 1s6iA13 LEU 101 HB3 -0.00 0.16 0.28 -0.04 1.64 2.04 1s6iA13 LEU 101 HG -0.02 -0.21 0.03 -0.04 1.64 1.41 1s6iA13 LEU 101 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 1s6iA13 LEU 101 HD23 -0.01 0.03 0.13 -0.04 0.89 1.00 1s6iA13 ASP 102 H -0.03 0.03 -0.51 -0.55 8.40 7.35 1s6iA13 ASP 102 HA -0.04 0.10 0.42 -0.75 4.63 4.35 1s6iA13 ASP 102 HB2 -0.03 0.03 0.07 -0.04 2.71 2.74 1s6iA13 ASP 102 HB3 -0.04 -0.08 0.09 -0.04 2.70 2.63 1s6iA13 GLU 103 H -0.06 0.10 0.02 -0.55 8.60 8.12 1s6iA13 GLU 103 HA -0.13 0.06 0.45 -0.75 4.29 3.92 1s6iA13 GLU 103 HB2 -0.06 -0.07 0.14 -0.04 2.09 2.05 1s6iA13 GLU 103 HB3 -0.13 0.23 0.17 -0.04 1.99 2.22 1s6iA13 GLU 103 HG2 -0.08 0.07 0.13 -0.04 2.34 2.41 1s6iA13 GLU 103 HG3 -0.05 -0.10 0.14 -0.04 2.34 2.29 1s6iA13 ILE 104 H -0.09 0.41 -0.45 -0.55 8.25 7.58 1s6iA13 ILE 104 HA -0.23 0.10 0.42 -0.75 4.18 3.72 1s6iA13 ILE 104 HB -0.05 -0.00 -0.07 -0.04 1.89 1.73 1s6iA13 ILE 104 HG12 -0.03 -0.06 -0.21 -0.04 1.49 1.16 1s6iA13 ILE 104 HG13 0.03 0.01 -0.18 -0.04 1.21 1.04 1s6iA13 ILE 104 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.62 1s6iA13 ILE 104 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 1s6iA13 GLN 105 H -0.08 0.65 0.13 -0.55 8.47 8.62 1s6iA13 GLN 105 HA -0.09 0.02 0.30 -0.75 4.36 3.83 1s6iA13 GLN 105 HB2 -0.05 0.06 0.08 -0.04 2.15 2.20 1s6iA13 GLN 105 HB3 -0.03 -0.07 0.01 -0.04 2.02 1.89 1s6iA13 GLN 105 HG2 -0.04 -0.02 0.07 -0.04 2.40 2.38 1s6iA13 GLN 105 HG3 -0.03 0.18 0.16 -0.04 2.39 2.65 1s6iA13 GLN 105 HE21 -0.01 -0.03 -0.12 -0.04 6.97 6.78 1s6iA13 GLN 105 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 1s6iA13 GLN 106 H -0.12 0.40 -0.49 -0.55 8.47 7.72 1s6iA13 GLN 106 HA -0.07 0.03 0.49 -0.75 4.36 4.06 1s6iA13 GLN 106 HB2 -0.08 0.01 0.11 -0.04 2.15 2.16 1s6iA13 GLN 106 HB3 -0.14 0.07 0.12 -0.04 2.02 2.04 1s6iA13 GLN 106 HG2 -0.07 -0.03 -0.02 -0.04 2.40 2.24 1s6iA13 GLN 106 HG3 -0.08 0.01 -0.18 -0.04 2.39 2.09 1s6iA13 GLN 106 HE21 -0.03 -0.00 0.00 -0.04 6.97 6.90 1s6iA13 GLN 106 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1s6iA13 ALA 107 H -0.27 0.38 -0.20 -0.55 8.40 7.77 1s6iA13 ALA 107 HA -0.36 0.00 0.40 -0.75 4.34 3.63 1s6iA13 ALA 107 HB3 -0.83 0.13 0.18 -0.04 1.41 0.85 1s6iA13 CYS 108 H -0.21 0.16 -1.31 -0.55 8.50 6.59 1s6iA13 CYS 108 HA -0.23 0.15 0.77 -0.75 4.58 4.52 1s6iA13 CYS 108 HB2 -1.16 -0.09 0.12 -0.04 2.97 1.80 1s6iA13 CYS 108 HB3 -0.71 0.07 -0.18 -0.04 2.97 2.10 1s6iA13 LYS 109 H 0.00 0.45 -0.03 -0.55 8.42 8.28 1s6iA13 LYS 109 HA 0.04 0.08 0.56 -0.75 4.32 4.25 1s6iA13 LYS 109 HB2 0.01 0.12 0.24 -0.04 1.87 2.20 1s6iA13 LYS 109 HB3 0.05 -0.00 0.11 -0.04 1.79 1.90 1s6iA13 LYS 109 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.44 1s6iA13 LYS 109 HG3 0.03 -0.00 0.14 -0.04 1.46 1.58 1s6iA13 LYS 109 HD2 0.01 0.00 0.05 -0.04 1.69 1.72 1s6iA13 LYS 109 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 1s6iA13 LYS 109 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 1s6iA13 LYS 109 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1s6iA13 ASP 110 H 0.22 0.15 -0.29 -0.55 8.40 7.93 1s6iA13 ASP 110 HA 0.09 0.14 0.56 -0.75 4.63 4.66 1s6iA13 ASP 110 HB2 0.11 0.00 0.05 -0.04 2.71 2.83 1s6iA13 ASP 110 HB3 0.20 0.04 -0.01 -0.04 2.70 2.90 1s6iA13 PHE 111 H 0.45 0.32 -0.64 -0.55 8.34 7.92 1s6iA13 PHE 111 HA 0.03 0.17 0.60 -0.75 4.62 4.67 1s6iA13 PHE 111 HB2 0.03 0.21 0.09 -0.04 3.15 3.44 1s6iA13 PHE 111 HB3 0.04 -0.05 0.13 -0.04 3.06 3.14 1s6iA13 PHE 111 HD2 0.04 -0.14 -0.08 -0.04 7.28 7.05 1s6iA13 PHE 111 HE2 0.08 0.02 -0.02 -0.04 7.38 7.42 1s6iA13 PHE 111 HZ 0.13 0.02 -0.02 -0.04 7.32 7.42 1s6iA13 GLY 112 H 0.13 0.20 -0.63 -0.55 8.43 7.58 1s6iA13 GLY 112 HA2 0.08 0.07 0.26 -0.51 4.01 3.91 1s6iA13 GLY 112 HA3 0.12 0.06 0.44 -0.51 4.01 4.12 1s6iA13 LEU 113 H 0.11 0.15 -0.06 -0.55 8.37 8.01 1s6iA13 LEU 113 HA 0.07 -0.10 0.33 -0.75 4.35 3.89 1s6iA13 LEU 113 HB2 0.02 0.20 0.08 -0.04 1.64 1.91 1s6iA13 LEU 113 HB3 0.03 -0.02 0.16 -0.04 1.64 1.77 1s6iA13 LEU 113 HG -0.01 0.04 -0.10 -0.04 1.64 1.53 1s6iA13 LEU 113 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 1s6iA13 LEU 113 HD23 0.00 0.00 -0.10 -0.04 0.89 0.75 1s6iA13 ASP 114 H 0.04 0.03 0.27 -0.55 8.40 8.19 1s6iA13 ASP 114 HA -0.00 0.20 0.60 -0.75 4.63 4.67 1s6iA13 ASP 114 HB2 -0.05 -0.06 0.11 -0.04 2.71 2.67 1s6iA13 ASP 114 HB3 -0.05 -0.20 0.25 -0.04 2.70 2.65 1s6iA13 ASP 115 H -0.04 0.25 0.17 -0.55 8.40 8.23 1s6iA13 ASP 115 HA -0.02 0.13 0.58 -0.75 4.63 4.56 1s6iA13 ASP 115 HB2 -0.02 0.06 0.13 -0.04 2.71 2.83 1s6iA13 ASP 115 HB3 -0.02 0.03 0.09 -0.04 2.70 2.76 1s6iA13 ILE 116 H -0.14 0.00 -0.23 -0.55 8.25 7.33 1s6iA13 ILE 116 HA -0.11 0.22 0.64 -0.75 4.18 4.17 1s6iA13 ILE 116 HB -0.74 -0.09 0.15 -0.04 1.89 1.17 1s6iA13 ILE 116 HG12 -0.14 -0.13 0.05 -0.04 1.49 1.23 1s6iA13 ILE 116 HG13 -0.16 0.08 0.03 -0.04 1.21 1.12 1s6iA13 ILE 116 HG23 -0.23 0.03 -0.09 -0.04 0.93 0.60 1s6iA13 ILE 116 HD13 -0.07 0.03 -0.06 -0.04 0.88 0.74 1s6iA13 HIS 117 H -0.45 0.08 0.02 -0.55 8.41 7.52 1s6iA13 HIS 117 HA 0.03 0.25 0.71 -0.75 4.63 4.86 1s6iA13 HIS 117 HB2 0.06 -0.04 0.12 -0.04 3.26 3.36 1s6iA13 HIS 117 HB3 0.06 0.09 0.02 -0.04 3.20 3.32 1s6iA13 HIS 117 HD2 0.05 0.16 0.07 -0.04 6.97 7.20 1s6iA13 HIS 117 HE1 0.02 0.03 -0.02 -0.04 7.75 7.74 1s6iA13 ILE 118 H 0.16 0.16 0.08 -0.55 8.25 8.10 1s6iA13 ILE 118 HA 0.06 0.10 0.30 -0.75 4.18 3.89 1s6iA13 ILE 118 HB 0.03 0.03 0.14 -0.04 1.89 2.05 1s6iA13 ILE 118 HG12 0.15 -0.02 0.01 -0.04 1.49 1.60 1s6iA13 ILE 118 HG13 0.08 0.04 -0.03 -0.04 1.21 1.25 1s6iA13 ILE 118 HG23 -0.02 0.02 0.04 -0.04 0.93 0.93 1s6iA13 ILE 118 HD13 0.10 0.02 -0.04 -0.04 0.88 0.91 1s6iA13 ASP 119 H 0.01 -0.00 -0.94 -0.55 8.40 6.93 1s6iA13 ASP 119 HA 0.00 0.09 0.55 -0.75 4.63 4.51 1s6iA13 ASP 119 HB2 -0.01 -0.04 0.17 -0.04 2.71 2.79 1s6iA13 ASP 119 HB3 -0.01 0.23 -0.11 -0.04 2.70 2.77 1s6iA13 ASP 120 H 0.02 0.30 -0.17 -0.55 8.40 8.00 1s6iA13 ASP 120 HA 0.02 0.03 0.36 -0.75 4.63 4.29 1s6iA13 ASP 120 HB2 0.05 0.11 0.12 -0.04 2.71 2.95 1s6iA13 ASP 120 HB3 0.03 -0.01 0.10 -0.04 2.70 2.78 1s6iA13 MET 121 H 0.04 0.20 -1.07 -0.55 8.47 7.10 1s6iA13 MET 121 HA 0.05 0.08 0.34 -0.75 4.52 4.24 1s6iA13 MET 121 HB2 0.06 0.12 -0.05 -0.04 2.15 2.24 1s6iA13 MET 121 HB3 0.03 0.21 0.02 -0.04 2.03 2.24 1s6iA13 MET 121 HG2 0.05 -0.03 -0.14 -0.04 2.63 2.47 1s6iA13 MET 121 HG3 0.07 0.02 -0.11 -0.04 2.56 2.50 1s6iA13 MET 121 HE3 -0.06 -0.00 -0.15 -0.04 2.10 1.84 1s6iA13 ILE 122 H 0.02 0.51 -0.09 -0.55 8.25 8.14 1s6iA13 ILE 122 HA 0.03 -0.00 0.35 -0.75 4.18 3.80 1s6iA13 ILE 122 HB 0.01 0.14 0.20 -0.04 1.89 2.20 1s6iA13 ILE 122 HG12 -0.00 -0.13 0.21 -0.04 1.49 1.53 1s6iA13 ILE 122 HG13 0.01 0.36 0.43 -0.04 1.21 1.97 1s6iA13 ILE 122 HG23 0.01 -0.02 0.20 -0.04 0.93 1.08 1s6iA13 ILE 122 HD13 -0.00 -0.04 0.11 -0.04 0.88 0.91 1s6iA13 LYS 123 H 0.02 0.30 -0.52 -0.55 8.42 7.67 1s6iA13 LYS 123 HA 0.03 0.04 0.66 -0.75 4.32 4.29 1s6iA13 LYS 123 HB2 0.02 0.11 0.07 -0.04 1.87 2.03 1s6iA13 LYS 123 HB3 0.02 0.01 0.07 -0.04 1.79 1.84 1s6iA13 LYS 123 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.37 1s6iA13 LYS 123 HG3 0.01 0.01 0.00 -0.04 1.46 1.45 1s6iA13 LYS 123 HD2 0.02 0.04 0.04 -0.04 1.69 1.74 1s6iA13 LYS 123 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 1s6iA13 LYS 123 HE2 0.01 0.04 0.02 -0.04 2.99 3.03 1s6iA13 LYS 123 HE3 0.01 -0.07 -0.06 -0.04 2.99 2.83 1s6iA13 GLU 124 H 0.04 0.01 -0.44 -0.55 8.60 7.65 1s6iA13 GLU 124 HA 0.03 0.02 0.47 -0.75 4.29 4.06 1s6iA13 GLU 124 HB2 0.04 0.11 -0.00 -0.04 2.09 2.20 1s6iA13 GLU 124 HB3 0.05 -0.05 0.15 -0.04 1.99 2.10 1s6iA13 GLU 124 HG2 0.05 -0.06 -0.04 -0.04 2.34 2.24 1s6iA13 GLU 124 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 1s6iA13 ILE 125 H 0.05 0.18 -0.48 -0.55 8.25 7.45 1s6iA13 ILE 125 HA 0.05 0.20 0.78 -0.75 4.18 4.45 1s6iA13 ILE 125 HB 0.10 -0.04 -0.21 -0.04 1.89 1.70 1s6iA13 ILE 125 HG12 0.07 0.04 -0.42 -0.04 1.49 1.14 1s6iA13 ILE 125 HG13 0.07 0.38 -0.19 -0.04 1.21 1.43 1s6iA13 ILE 125 HG23 0.16 -0.03 -0.10 -0.04 0.93 0.91 1s6iA13 ILE 125 HD13 0.14 -0.03 -0.17 -0.04 0.88 0.78 1s6iA13 ASP 126 H 0.05 0.30 -0.12 -0.55 8.40 8.08 1s6iA13 ASP 126 HA 0.06 0.18 0.48 -0.75 4.63 4.60 1s6iA13 ASP 126 HB2 0.04 -0.06 0.28 -0.04 2.71 2.92 1s6iA13 ASP 126 HB3 0.03 0.14 0.33 -0.04 2.70 3.16 1s6iA13 GLN 127 H 0.05 0.14 0.44 -0.55 8.47 8.56 1s6iA13 GLN 127 HA 0.02 0.26 0.52 -0.75 4.36 4.41 1s6iA13 GLN 127 HB2 0.03 -0.23 0.15 -0.04 2.15 2.06 1s6iA13 GLN 127 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1s6iA13 GLN 127 HG2 0.01 0.10 -0.04 -0.04 2.40 2.44 1s6iA13 GLN 127 HG3 0.02 0.35 0.00 -0.04 2.39 2.73 1s6iA13 GLN 127 HE21 -0.04 -0.11 0.02 -0.04 6.97 6.79 1s6iA13 GLN 127 HE22 -0.02 0.09 -0.01 -0.04 7.69 7.71 1s6iA13 ASP 128 H 0.05 -0.16 -0.14 -0.55 8.40 7.60 1s6iA13 ASP 128 HA 0.04 0.37 0.95 -0.75 4.63 5.23 1s6iA13 ASP 128 HB2 0.05 0.02 0.06 -0.04 2.71 2.79 1s6iA13 ASP 128 HB3 0.04 -0.01 -0.17 -0.04 2.70 2.52 1s6iA13 ASN 129 H 0.05 -0.11 0.01 -0.55 8.53 7.94 1s6iA13 ASN 129 HA 0.04 0.20 0.42 -0.75 4.76 4.67 1s6iA13 ASN 129 HB2 0.04 0.03 -0.01 -0.04 2.88 2.90 1s6iA13 ASN 129 HB3 0.06 0.35 0.13 -0.04 2.79 3.29 1s6iA13 ASN 129 HD21 0.03 -0.00 -0.06 -0.04 7.03 6.96 1s6iA13 ASN 129 HD22 0.05 0.10 -0.06 -0.04 7.74 7.79 1s6iA13 ASP 130 H 0.03 0.15 0.07 -0.55 8.40 8.10 1s6iA13 ASP 130 HA 0.01 0.17 0.35 -0.75 4.63 4.40 1s6iA13 ASP 130 HB2 0.01 -0.08 0.05 -0.04 2.71 2.65 1s6iA13 ASP 130 HB3 -0.00 0.02 0.16 -0.04 2.70 2.84 1s6iA13 GLY 131 H 0.03 0.44 -0.49 -0.55 8.43 7.86 1s6iA13 GLY 131 HA2 0.03 0.29 0.34 -0.51 4.01 4.15 1s6iA13 GLY 131 HA3 0.02 0.00 0.40 -0.51 4.01 3.92 1s6iA13 GLN 132 H 0.05 -0.03 -0.26 -0.55 8.47 7.68 1s6iA13 GLN 132 HA 0.05 0.29 0.95 -0.75 4.36 4.90 1s6iA13 GLN 132 HB2 0.09 -0.01 -0.43 -0.04 2.15 1.75 1s6iA13 GLN 132 HB3 0.04 0.04 -0.23 -0.04 2.02 1.83 1s6iA13 GLN 132 HG2 0.05 -0.13 -0.19 -0.04 2.40 2.09 1s6iA13 GLN 132 HG3 0.10 -0.06 -0.41 -0.04 2.39 1.99 1s6iA13 GLN 132 HE21 -0.13 0.06 -0.12 -0.04 6.97 6.74 1s6iA13 GLN 132 HE22 -0.02 0.05 -0.09 -0.04 7.69 7.60 1s6iA13 ILE 133 H 0.10 0.85 0.29 -0.55 8.25 8.94 1s6iA13 ILE 133 HA 0.13 0.12 0.95 -0.75 4.18 4.62 1s6iA13 ILE 133 HB 0.16 -0.01 -0.00 -0.04 1.89 2.00 1s6iA13 ILE 133 HG12 0.15 0.08 -0.43 -0.04 1.49 1.26 1s6iA13 ILE 133 HG13 0.11 0.01 -0.20 -0.04 1.21 1.09 1s6iA13 ILE 133 HG23 0.38 -0.00 -0.10 -0.04 0.93 1.17 1s6iA13 ILE 133 HD13 0.30 0.02 -0.15 -0.04 0.88 1.01 1s6iA13 ASP 134 H 0.13 0.11 0.23 -0.55 8.40 8.32 1s6iA13 ASP 134 HA 0.14 0.23 1.02 -0.75 4.63 5.27 1s6iA13 ASP 134 HB2 0.07 -0.25 0.11 -0.04 2.71 2.60 1s6iA13 ASP 134 HB3 0.01 0.44 0.29 -0.04 2.70 3.41 1s6iA13 TYR 135 H 0.15 0.71 0.18 -0.55 8.29 8.78 1s6iA13 TYR 135 HA 0.04 0.04 0.26 -0.75 4.56 4.14 1s6iA13 TYR 135 HB2 -0.07 0.02 0.11 -0.04 3.06 3.09 1s6iA13 TYR 135 HB3 -0.14 0.05 0.12 -0.04 2.98 2.97 1s6iA13 TYR 135 HD2 -0.39 -0.03 -0.02 -0.04 7.15 6.67 1s6iA13 TYR 135 HE2 -0.26 0.02 -0.04 -0.04 6.85 6.52 1s6iA13 GLY 136 H -0.01 -0.00 -0.65 -0.55 8.43 7.23 1s6iA13 GLY 136 HA2 -0.29 0.19 0.47 -0.51 4.01 3.86 1s6iA13 GLY 136 HA3 -0.08 0.05 0.08 -0.51 4.01 3.54 1s6iA13 GLU 137 H 0.03 -0.05 -0.03 -0.55 8.60 8.01 1s6iA13 GLU 137 HA -0.00 0.15 0.49 -0.75 4.29 4.17 1s6iA13 GLU 137 HB2 0.12 -0.21 0.33 -0.04 2.09 2.29 1s6iA13 GLU 137 HB3 0.08 0.24 0.09 -0.04 1.99 2.36 1s6iA13 GLU 137 HG2 0.04 0.12 0.11 -0.04 2.34 2.57 1s6iA13 GLU 137 HG3 0.08 -0.16 0.21 -0.04 2.34 2.43 1s6iA13 PHE 138 H 0.21 0.43 -0.05 -0.55 8.34 8.37 1s6iA13 PHE 138 HA -0.01 0.09 0.31 -0.75 4.62 4.25 1s6iA13 PHE 138 HB2 0.07 -0.05 -0.13 -0.04 3.15 3.00 1s6iA13 PHE 138 HB3 0.02 0.06 -0.18 -0.04 3.06 2.91 1s6iA13 PHE 138 HD2 -0.01 0.00 -0.10 -0.04 7.28 7.13 1s6iA13 PHE 138 HE2 -0.13 0.03 -0.06 -0.04 7.38 7.18 1s6iA13 PHE 138 HZ -0.35 0.05 -0.05 -0.04 7.32 6.92 1s6iA13 ALA 139 H -0.07 0.19 -0.67 -0.55 8.40 7.30 1s6iA13 ALA 139 HA -0.11 0.05 0.47 -0.75 4.34 4.00 1s6iA13 ALA 139 HB3 -0.39 0.01 0.09 -0.04 1.41 1.08 1s6iA13 ALA 140 H -0.12 0.28 -0.33 -0.55 8.40 7.68 1s6iA13 ALA 140 HA -0.10 0.19 0.57 -0.75 4.34 4.25 1s6iA13 ALA 140 HB3 -0.07 -0.00 0.11 -0.04 1.41 1.41 1s6iA13 MET 141 H -0.11 0.77 0.19 -0.55 8.47 8.77 1s6iA13 MET 141 HA -0.08 0.06 0.34 -0.75 4.52 4.08 1s6iA13 MET 141 HB2 -0.12 0.01 0.07 -0.04 2.15 2.07 1s6iA13 MET 141 HB3 -0.08 0.01 0.10 -0.04 2.03 2.03 1s6iA13 MET 141 HG2 -0.28 0.08 0.12 -0.04 2.63 2.51 1s6iA13 MET 141 HG3 -0.45 0.05 -0.18 -0.04 2.56 1.93 1s6iA13 MET 141 HE3 -0.08 0.01 -0.07 -0.04 2.10 1.92 1s6iA13 MET 142 H -0.19 0.08 -0.95 -0.55 8.47 6.86 1s6iA13 MET 142 HA -0.14 0.16 0.82 -0.75 4.52 4.61 1s6iA13 MET 142 HB2 -0.19 0.08 -0.03 -0.04 2.15 1.96 1s6iA13 MET 142 HB3 -0.14 -0.04 0.05 -0.04 2.03 1.86 1s6iA13 MET 142 HG2 -0.31 -0.00 -0.10 -0.04 2.63 2.18 1s6iA13 MET 142 HG3 -0.56 0.07 -0.08 -0.04 2.56 1.96 1s6iA13 MET 142 HE3 -0.11 -0.03 0.01 -0.04 2.10 1.92 1s6iA13 ARG 143 H -0.11 0.18 -0.31 -0.55 8.46 7.66 1s6iA13 ARG 143 HA -0.06 0.10 0.86 -0.75 4.34 4.48 1s6iA13 ARG 143 HB2 -0.09 0.27 0.27 -0.04 1.90 2.32 1s6iA13 ARG 143 HB3 -0.06 -0.10 0.21 -0.04 1.80 1.81 1s6iA13 ARG 143 HG2 -0.06 -0.02 -0.06 -0.04 1.67 1.49 1s6iA13 ARG 143 HG3 -0.09 -0.10 -0.34 -0.04 1.67 1.10 1s6iA13 ARG 143 HD2 -0.05 -0.12 0.00 -0.04 3.22 3.01 1s6iA13 ARG 143 HD3 -0.09 0.17 0.08 -0.04 3.22 3.34 1s6iA13 LYS 144 H -0.06 0.15 -0.23 -0.55 8.42 7.72 1s6iA13 LYS 144 HA -0.05 0.10 0.37 -0.75 4.32 3.98 1s6iA13 LYS 144 HB2 -0.04 -0.12 0.07 -0.04 1.87 1.74 1s6iA13 LYS 144 HB3 -0.03 -0.00 -0.08 -0.04 1.79 1.63 1s6iA13 LYS 144 HG2 -0.05 -0.01 -0.19 -0.04 1.46 1.17 1s6iA13 LYS 144 HG3 -0.06 0.13 -0.03 -0.04 1.46 1.45 1s6iA13 LYS 144 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 1s6iA13 LYS 144 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 1s6iA13 LYS 144 HE2 -0.02 -0.13 0.00 -0.04 2.99 2.80 1s6iA13 LYS 144 HE3 -0.02 -0.05 -0.07 -0.04 2.99 2.81 1s6iA13 ARG 145 H -0.04 0.12 -0.07 -0.55 8.46 7.93 1s6iA13 ARG 145 HA -0.02 0.05 0.29 -0.75 4.34 3.91 1s6iA13 ARG 145 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 1s6iA13 ARG 145 HB3 -0.03 0.02 -0.03 -0.04 1.80 1.71 1s6iA13 ARG 145 HG2 -0.02 0.00 0.09 -0.04 1.67 1.70 1s6iA13 ARG 145 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 1s6iA13 ARG 145 HD2 -0.02 0.01 -0.12 -0.04 3.22 3.05 1s6iA13 ARG 145 HD3 -0.02 -0.03 -0.11 -0.04 3.22 3.02 1s6iA13 LYS 146 H -0.04 0.08 -1.08 -0.55 8.42 6.83 1s6iA13 LYS 146 HA -0.03 0.00 0.57 -0.75 4.32 4.11 1s6iA13 LYS 146 HB2 -0.03 -0.07 0.05 -0.04 1.87 1.77 1s6iA13 LYS 146 HB3 -0.04 0.32 0.21 -0.04 1.79 2.23 1s6iA13 LYS 146 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 1s6iA13 LYS 146 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.39 1s6iA13 LYS 146 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.64 1s6iA13 LYS 146 HD3 -0.04 0.07 0.04 -0.04 1.68 1.71 1s6iA13 LYS 146 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1s6iA13 LYS 146 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1s6iA13 GLY 147 H -0.02 0.43 0.15 -0.55 8.43 8.45 1s6iA13 GLY 147 HA2 -0.03 0.14 0.36 -0.51 4.01 3.97 1s6iA13 GLY 147 HA3 -0.02 -0.04 0.32 -0.51 4.01 3.75 1s6iA13 ASN 148 H -0.03 -0.07 -0.83 -0.55 8.53 7.06 1s6iA13 ASN 148 HA -0.02 0.01 0.32 -0.75 4.76 4.32 1s6iA13 ASN 148 HB2 -0.03 0.09 0.01 -0.04 2.88 2.90 1s6iA13 ASN 148 HB3 -0.02 -0.07 0.09 -0.04 2.79 2.76 1s6iA13 ASN 148 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 1s6iA13 ASN 148 HD22 -0.02 0.01 0.02 -0.04 7.74 7.70 1s6iA13 GLY 149 H -0.02 0.11 0.17 -0.55 8.43 8.14 1s6iA13 GLY 149 HA2 -0.02 0.16 0.44 -0.51 4.01 4.07 1s6iA13 GLY 149 HA3 -0.02 0.01 0.37 -0.51 4.01 3.86 1s6iA13 GLY 150 H -0.03 -0.05 -0.73 -0.55 8.43 7.07 1s6iA13 GLY 150 HA2 -0.03 0.05 0.37 -0.51 4.01 3.89 1s6iA13 GLY 150 HA3 -0.03 -0.05 0.24 -0.51 4.01 3.66 1s6iA13 ILE 151 H -0.05 0.17 -0.73 -0.55 8.25 7.09 1s6iA13 ILE 151 HA -0.10 0.03 0.32 -0.75 4.18 3.67 1s6iA13 ILE 151 HB -0.05 0.24 0.05 -0.04 1.89 2.09 1s6iA13 ILE 151 HG12 -0.07 -0.51 0.15 -0.04 1.49 1.01 1s6iA13 ILE 151 HG13 -0.09 0.08 0.06 -0.04 1.21 1.22 1s6iA13 ILE 151 HG23 -0.04 0.02 -0.17 -0.04 0.93 0.70 1s6iA13 ILE 151 HD13 -0.04 0.04 -0.06 -0.04 0.88 0.77 1s6iA13 GLY 152 H -0.11 -0.15 0.20 -0.55 8.43 7.83 1s6iA13 GLY 152 HA2 -0.05 0.21 0.64 -0.51 4.01 4.30 1s6iA13 GLY 152 HA3 -0.12 -0.01 0.24 -0.51 4.01 3.61 1s6iA13 ARG 153 H -0.09 -0.07 0.18 -0.55 8.46 7.93 1s6iA13 ARG 153 HA -0.01 0.00 0.48 -0.75 4.34 4.05 1s6iA13 ARG 153 HB2 -0.05 -0.11 -0.44 -0.04 1.90 1.25 1s6iA13 ARG 153 HB3 -0.03 0.20 -0.11 -0.04 1.80 1.82 1s6iA13 ARG 153 HG2 0.01 0.04 -0.09 -0.04 1.67 1.58 1s6iA13 ARG 153 HG3 0.01 0.13 0.01 -0.04 1.67 1.78 1s6iA13 ARG 153 HD2 0.02 -0.19 0.05 -0.04 3.22 3.06 1s6iA13 ARG 153 HD3 0.05 -0.06 0.06 -0.04 3.22 3.23 1s6iA13 ARG 154 H 0.01 -0.01 0.10 -0.55 8.46 8.02 1s6iA13 ARG 154 HA -0.00 0.18 0.50 -0.75 4.34 4.26 1s6iA13 ARG 154 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 1s6iA13 ARG 154 HB3 0.02 -0.01 0.06 -0.04 1.80 1.84 1s6iA13 ARG 154 HG2 0.00 -0.10 0.04 -0.04 1.67 1.57 1s6iA13 ARG 154 HG3 -0.00 0.07 0.10 -0.04 1.67 1.80 1s6iA13 ARG 154 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1s6iA13 ARG 154 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 1s6iA13 THR 155 H -0.01 0.18 0.15 -0.55 8.28 8.06 1s6iA13 THR 155 HA -0.01 0.14 0.30 -0.75 4.39 4.06 1s6iA13 THR 155 HB -0.01 0.05 0.09 -0.04 4.32 4.41 1s6iA13 THR 155 HG23 -0.01 0.02 0.07 -0.04 1.22 1.26 1s6iA13 MET 156 H 0.01 -0.08 -0.87 -0.55 8.47 6.98 1s6iA13 MET 156 HA 0.01 0.09 0.48 -0.75 4.52 4.34 1s6iA13 MET 156 HB2 0.02 -0.06 0.09 -0.04 2.15 2.17 1s6iA13 MET 156 HB3 0.02 0.11 0.25 -0.04 2.03 2.36 1s6iA13 MET 156 HG2 0.02 0.04 0.00 -0.04 2.63 2.65 1s6iA13 MET 156 HG3 0.02 -0.13 -0.00 -0.04 2.56 2.41 1s6iA13 MET 156 HE3 0.05 0.00 0.10 -0.04 2.10 2.21 1s6iA13 ARG 157 H -0.00 0.18 -0.90 -0.55 8.46 7.18 1s6iA13 ARG 157 HA 0.00 0.15 0.58 -0.75 4.34 4.32 1s6iA13 ARG 157 HB2 -0.02 -0.02 0.13 -0.04 1.90 1.95 1s6iA13 ARG 157 HB3 -0.01 -0.18 -0.01 -0.04 1.80 1.56 1s6iA13 ARG 157 HG2 -0.03 -0.12 -0.16 -0.04 1.67 1.32 1s6iA13 ARG 157 HG3 -0.01 0.31 -0.14 -0.04 1.67 1.79 1s6iA13 ARG 157 HD2 -0.01 0.10 -0.43 -0.04 3.22 2.83 1s6iA13 ARG 157 HD3 -0.02 -0.02 -0.13 -0.04 3.22 3.00 1s6iA13 LYS 158 H 0.00 0.15 -0.90 -0.55 8.42 7.11 1s6iA13 LYS 158 HA -0.01 0.01 0.29 -0.75 4.32 3.86 1s6iA13 LYS 158 HB2 0.00 0.10 0.00 -0.04 1.87 1.93 1s6iA13 LYS 158 HB3 0.00 -0.12 0.13 -0.04 1.79 1.76 1s6iA13 LYS 158 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 1s6iA13 LYS 158 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1s6iA13 LYS 158 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1s6iA13 LYS 158 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 1s6iA13 LYS 158 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1s6iA13 LYS 158 HE3 0.01 -0.02 0.00 -0.04 2.99 2.93 1s6iA13 THR 159 H -0.00 0.02 0.09 -0.55 8.28 7.84 1s6iA13 THR 159 HA -0.01 0.05 0.35 -0.75 4.39 4.03 1s6iA13 THR 159 HB -0.00 -0.01 -0.02 -0.04 4.32 4.25 1s6iA13 THR 159 HG23 -0.00 -0.04 -0.03 -0.04 1.22 1.11 1s6iA13 LEU 160 H -0.00 0.07 0.11 -0.55 8.37 8.00 1s6iA13 LEU 160 HA 0.01 0.10 0.34 -0.75 4.35 4.03 1s6iA13 LEU 160 HB2 0.00 0.05 0.14 -0.04 1.64 1.79 1s6iA13 LEU 160 HB3 0.00 -0.05 0.20 -0.04 1.64 1.75 1s6iA13 LEU 160 HG 0.01 -0.09 -0.17 -0.04 1.64 1.35 1s6iA13 LEU 160 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 1s6iA13 LEU 160 HD23 0.01 0.00 0.02 -0.04 0.89 0.89 1s6iA13 ASN 161 H 0.01 0.28 0.11 -0.55 8.53 8.38 1s6iA13 ASN 161 HA 0.01 0.04 0.60 -0.75 4.76 4.66 1s6iA13 ASN 161 HB2 0.01 0.06 0.07 -0.04 2.88 2.98 1s6iA13 ASN 161 HB3 0.01 -0.04 0.02 -0.04 2.79 2.74 1s6iA13 ASN 161 HD21 0.00 0.09 -0.21 -0.04 7.03 6.88 1s6iA13 ASN 161 HD22 0.00 -0.09 -0.25 -0.04 7.74 7.35 1s6iA13 LEU 162 H 0.01 0.08 -0.09 -0.55 8.37 7.82 1s6iA13 LEU 162 HA 0.01 0.24 0.96 -0.75 4.35 4.81 1s6iA13 LEU 162 HB2 0.02 -0.08 0.11 -0.04 1.64 1.65 1s6iA13 LEU 162 HB3 0.01 0.00 0.00 -0.04 1.64 1.62 1s6iA13 LEU 162 HG 0.02 0.15 -0.01 -0.04 1.64 1.76 1s6iA13 LEU 162 HD13 0.02 0.01 -0.01 -0.04 0.93 0.90 1s6iA13 LEU 162 HD23 0.01 0.00 -0.22 -0.04 0.89 0.65 1s6iA13 ARG 163 H 0.01 0.15 0.03 -0.55 8.46 8.10 1s6iA13 ARG 163 HA 0.01 0.17 0.79 -0.75 4.34 4.56 1s6iA13 ARG 163 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 1s6iA13 ARG 163 HB3 0.01 0.01 -0.01 -0.04 1.80 1.76 1s6iA13 ARG 163 HG2 0.01 0.12 -0.07 -0.04 1.67 1.69 1s6iA13 ARG 163 HG3 0.01 -0.08 -0.45 -0.04 1.67 1.11 1s6iA13 ARG 163 HD2 0.01 0.02 -0.04 -0.04 3.22 3.16 1s6iA13 ARG 163 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.12 1s6iA13 ASP 164 H 0.01 0.25 0.01 -0.55 8.40 8.12 1s6iA13 ASP 164 HA 0.01 0.17 0.95 -0.75 4.63 5.01 1s6iA13 ASP 164 HB2 0.01 -0.00 -0.12 -0.04 2.71 2.55 1s6iA13 ASP 164 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.66 1s6iA13 ALA 165 H 0.01 0.17 0.10 -0.55 8.40 8.14 1s6iA13 ALA 165 HA 0.01 0.01 0.53 -0.75 4.34 4.14 1s6iA13 ALA 165 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 1s6iA13 LEU 166 H 0.01 0.02 0.19 -0.55 8.37 8.03 1s6iA13 LEU 166 HA 0.01 0.23 0.86 -0.75 4.35 4.69 1s6iA13 LEU 166 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 1s6iA13 LEU 166 HB3 0.01 0.06 -0.15 -0.04 1.64 1.51 1s6iA13 LEU 166 HG 0.00 -0.03 -0.26 -0.04 1.64 1.31 1s6iA13 LEU 166 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 1s6iA13 LEU 166 HD23 0.00 0.02 0.01 -0.04 0.89 0.89 1s6iA13 GLY 167 H 0.01 -0.08 0.02 -0.55 8.43 7.83 1s6iA13 GLY 167 HA2 0.00 0.12 0.36 -0.51 4.01 3.99 1s6iA13 GLY 167 HA3 0.00 0.04 0.42 -0.51 4.01 3.96 1s6iA13 LEU 168 H 0.00 0.20 0.08 -0.55 8.37 8.11 1s6iA13 LEU 168 HA 0.00 0.19 0.96 -0.75 4.35 4.75 1s6iA13 LEU 168 HB2 0.00 -0.00 0.18 -0.04 1.64 1.78 1s6iA13 LEU 168 HB3 0.00 0.04 0.01 -0.04 1.64 1.65 1s6iA13 LEU 168 HG 0.00 -0.05 -0.10 -0.04 1.64 1.45 1s6iA13 LEU 168 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1s6iA13 LEU 168 HD23 0.00 0.04 -0.06 -0.04 0.89 0.84 1s6iA13 VAL 169 H 0.00 0.23 0.10 -0.55 8.24 8.02 1s6iA13 VAL 169 HA 0.00 0.17 0.91 -0.75 4.13 4.46 1s6iA13 VAL 169 HB 0.00 -0.06 -0.07 -0.04 2.12 1.96 1s6iA13 VAL 169 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 1s6iA13 VAL 169 HG23 0.00 0.07 -0.04 -0.04 0.95 0.94 1s6iA13 ASP 170 H 0.00 0.13 0.13 -0.55 8.40 8.12 1s6iA13 ASP 170 HA 0.00 -0.00 0.49 -0.75 4.63 4.36 1s6iA13 ASP 170 HB2 -0.00 0.06 0.03 -0.04 2.71 2.76 1s6iA13 ASP 170 HB3 -0.00 -0.00 0.10 -0.04 2.70 2.76 1s6iA13 ASN 171 H 0.00 0.02 0.23 -0.55 8.53 8.23 1s6iA13 ASN 171 HA 0.00 0.21 0.81 -0.75 4.76 5.02 1s6iA13 ASN 171 HB2 0.00 0.06 0.05 -0.04 2.88 2.94 1s6iA13 ASN 171 HB3 -0.00 -0.07 0.14 -0.04 2.79 2.82 1s6iA13 ASN 171 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 1s6iA13 ASN 171 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 1s6iA13 GLY 172 H -0.00 -0.06 0.15 -0.55 8.43 7.97 1s6iA13 GLY 172 HA2 -0.00 0.03 0.45 -0.51 4.01 3.98 1s6iA13 GLY 172 HA3 -0.00 0.02 0.34 -0.51 4.01 3.85 1s6iA13 SER 173 H -0.00 0.12 0.20 -0.55 8.46 8.23 1s6iA13 SER 173 HA -0.00 0.19 0.80 -0.75 4.49 4.72 1s6iA13 SER 173 HB2 -0.00 -0.13 0.20 -0.04 3.95 3.97 1s6iA13 SER 173 HB3 -0.00 0.13 -0.09 -0.04 3.93 3.93 1s6iA13 ASN 174 H -0.01 0.04 0.20 -0.55 8.53 8.21 1s6iA13 ASN 174 HA -0.01 0.19 0.85 -0.75 4.76 5.04 1s6iA13 ASN 174 HB2 -0.01 0.05 -0.13 -0.04 2.88 2.75 1s6iA13 ASN 174 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 1s6iA13 ASN 174 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 1s6iA13 ASN 174 HD22 -0.01 0.05 0.12 -0.04 7.74 7.86 1s6iA13 GLN 175 H -0.01 -0.02 0.20 -0.55 8.47 8.10 1s6iA13 GLN 175 HA -0.01 0.22 0.81 -0.75 4.36 4.63 1s6iA13 GLN 175 HB2 -0.01 0.02 -0.01 -0.04 2.15 2.11 1s6iA13 GLN 175 HB3 -0.01 -0.05 0.18 -0.04 2.02 2.09 1s6iA13 GLN 175 HG2 -0.01 0.09 -0.02 -0.04 2.40 2.41 1s6iA13 GLN 175 HG3 -0.01 -0.10 -0.44 -0.04 2.39 1.80 1s6iA13 GLN 175 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1s6iA13 GLN 175 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 1s6iA13 VAL 176 H -0.01 0.14 0.15 -0.55 8.24 7.97 1s6iA13 VAL 176 HA -0.01 0.13 0.73 -0.75 4.13 4.23 1s6iA13 VAL 176 HB -0.01 0.04 -0.03 -0.04 2.12 2.08 1s6iA13 VAL 176 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 1s6iA13 VAL 176 HG23 -0.01 0.00 0.07 -0.04 0.95 0.97 1s6iA13 ILE 177 H -0.01 0.20 0.15 -0.55 8.25 8.04 1s6iA13 ILE 177 HA -0.02 0.17 0.95 -0.75 4.18 4.53 1s6iA13 ILE 177 HB -0.01 -0.00 0.16 -0.04 1.89 2.00 1s6iA13 ILE 177 HG12 -0.01 0.04 -0.14 -0.04 1.49 1.34 1s6iA13 ILE 177 HG13 -0.01 -0.01 -0.23 -0.04 1.21 0.92 1s6iA13 ILE 177 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 1s6iA13 ILE 177 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 1s6iA13 GLU 178 H -0.02 0.23 0.13 -0.55 8.60 8.40 1s6iA13 GLU 178 HA -0.00 0.17 0.95 -0.75 4.29 4.66 1s6iA13 GLU 178 HB2 -0.02 0.03 0.03 -0.04 2.09 2.08 1s6iA13 GLU 178 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1s6iA13 GLU 178 HG2 -0.01 -0.08 -0.36 -0.04 2.34 1.85 1s6iA13 GLU 178 HG3 -0.00 -0.00 -0.08 -0.04 2.34 2.21 1s6iA13 GLY 179 H 0.01 0.09 0.14 -0.55 8.43 8.11 1s6iA13 GLY 179 HA2 0.02 0.09 0.46 -0.51 4.01 4.07 1s6iA13 GLY 179 HA3 0.02 0.06 0.32 -0.51 4.01 3.89 1s6iA13 TYR 180 H 0.07 0.18 0.18 -0.55 8.29 8.17 1s6iA13 TYR 180 HA -0.33 0.13 0.98 -0.75 4.56 4.58 1s6iA13 TYR 180 HB2 -0.13 0.02 -0.00 -0.04 3.06 2.91 1s6iA13 TYR 180 HB3 -0.07 -0.01 0.15 -0.04 2.98 3.00 1s6iA13 TYR 180 HD2 -0.27 -0.04 0.05 -0.04 7.15 6.85 1s6iA13 TYR 180 HE2 -0.10 -0.06 -0.00 -0.04 6.85 6.65 1s6iA13 PHE 181 H -1.00 0.10 0.10 -0.55 8.34 6.99 1s6iA13 PHE 181 HA -0.17 0.15 0.59 -0.75 4.62 4.44 1s6iA13 PHE 181 HB2 -0.13 -0.09 0.18 -0.04 3.15 3.07 1s6iA13 PHE 181 HB3 -0.08 0.02 0.07 -0.04 3.06 3.02 1s6iA13 PHE 181 HD2 -0.19 0.01 -0.26 -0.04 7.28 6.80 1s6iA13 PHE 181 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.31 1s6iA13 PHE 181 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.32 1s6iA13 LYS 182 H 0.06 0.13 0.06 -0.55 8.42 8.12 1s6iA13 LYS 182 HA -0.10 0.29 0.74 -0.75 4.32 4.50 1s6iA13 LYS 182 HB2 -0.02 0.03 0.06 -0.04 1.87 1.90 1s6iA13 LYS 182 HB3 -0.03 0.07 -0.08 -0.04 1.79 1.70 1s6iA13 LYS 182 HG2 -0.02 -0.06 0.07 -0.04 1.46 1.41 1s6iA13 LYS 182 HG3 -0.04 0.01 0.06 -0.04 1.46 1.45 1s6iA13 LYS 182 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.63 1s6iA13 LYS 182 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1s6iA13 LYS 182 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1s6iA13 LYS 182 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.94