============================================================================= 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 4.044 -2.852 3.305 -99.200 -91.000 PHE 29 1.000 -8.556 7.863 0.393 -99.200 -91.000 TYR 65 0.840 7.169 -5.964 6.983 -99.200 -91.000 PHE 68 1.000 -0.441 -5.358 4.909 -99.200 -91.000 HIS 74 0.900 -7.051 -1.054 14.974 -99.200 -91.000 PHE 88 1.000 -5.962 19.822 13.951 -99.200 -91.000 TYR 90 0.840 -12.505 9.162 11.410 -99.200 -91.000 PHE 91 1.000 -14.260 13.339 15.982 -99.200 -91.000 TYR 98 0.840 -9.987 27.822 10.821 -99.200 -91.000 PHE 111 1.000 -22.525 10.090 17.666 -99.200 -91.000 HIS 117 0.900 -27.379 15.135 20.606 -99.200 -91.000 TYR 135 0.840 -4.420 22.142 17.855 -99.200 -91.000 PHE 138 1.000 -13.077 17.508 18.790 -99.200 -91.000 TYR 180 0.840 -14.329 64.074 3.776 -99.200 -91.000 PHE 181 1.000 -10.980 65.146 10.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6iA2 ALA 1 HA 0.00 0.00 0.21 -0.75 4.34 3.80 1s6iA2 ALA 1 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1s6iA2 GLU 2 H 0.00 0.03 0.17 -0.55 8.60 8.26 1s6iA2 GLU 2 HA 0.00 0.22 0.94 -0.75 4.29 4.70 1s6iA2 GLU 2 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 1s6iA2 GLU 2 HB3 0.00 -0.00 0.05 -0.04 1.99 2.00 1s6iA2 GLU 2 HG2 0.00 0.09 -0.09 -0.04 2.34 2.30 1s6iA2 GLU 2 HG3 0.00 -0.07 -0.27 -0.04 2.34 1.96 1s6iA2 ARG 3 H 0.00 0.08 0.24 -0.55 8.46 8.22 1s6iA2 ARG 3 HA 0.01 0.17 0.55 -0.75 4.34 4.30 1s6iA2 ARG 3 HB2 0.01 -0.02 0.09 -0.04 1.90 1.94 1s6iA2 ARG 3 HB3 0.00 0.13 -0.23 -0.04 1.80 1.67 1s6iA2 ARG 3 HG2 0.01 -0.07 -0.39 -0.04 1.67 1.18 1s6iA2 ARG 3 HG3 0.00 0.04 -0.12 -0.04 1.67 1.56 1s6iA2 ARG 3 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 1s6iA2 ARG 3 HD3 0.00 0.04 -0.15 -0.04 3.22 3.06 1s6iA2 LEU 4 H 0.01 0.23 0.11 -0.55 8.37 8.17 1s6iA2 LEU 4 HA 0.01 0.20 1.02 -0.75 4.35 4.82 1s6iA2 LEU 4 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 1s6iA2 LEU 4 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.50 1s6iA2 LEU 4 HG 0.01 0.08 -0.07 -0.04 1.64 1.61 1s6iA2 LEU 4 HD13 0.01 0.03 -0.26 -0.04 0.93 0.67 1s6iA2 LEU 4 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1s6iA2 SER 5 H 0.01 0.28 0.14 -0.55 8.46 8.34 1s6iA2 SER 5 HA 0.01 0.17 0.56 -0.75 4.49 4.47 1s6iA2 SER 5 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1s6iA2 SER 5 HB3 0.01 0.02 0.09 -0.04 3.93 4.00 1s6iA2 GLU 6 H 0.01 0.08 -0.22 -0.55 8.60 7.92 1s6iA2 GLU 6 HA 0.01 0.17 0.58 -0.75 4.29 4.29 1s6iA2 GLU 6 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1s6iA2 GLU 6 HB3 0.01 0.02 0.17 -0.04 1.99 2.15 1s6iA2 GLU 6 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 1s6iA2 GLU 6 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 1s6iA2 GLU 7 H 0.01 0.24 -0.87 -0.55 8.60 7.44 1s6iA2 GLU 7 HA 0.02 0.06 0.42 -0.75 4.29 4.03 1s6iA2 GLU 7 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1s6iA2 GLU 7 HB3 0.01 0.07 0.11 -0.04 1.99 2.14 1s6iA2 GLU 7 HG2 0.01 0.01 0.06 -0.04 2.34 2.39 1s6iA2 GLU 7 HG3 0.01 0.02 -0.14 -0.04 2.34 2.19 1s6iA2 GLU 8 H 0.02 0.19 -0.28 -0.55 8.60 7.98 1s6iA2 GLU 8 HA 0.02 0.14 0.42 -0.75 4.29 4.11 1s6iA2 GLU 8 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 1s6iA2 GLU 8 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1s6iA2 GLU 8 HG2 0.02 -0.02 -0.13 -0.04 2.34 2.17 1s6iA2 GLU 8 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 1s6iA2 ILE 9 H 0.02 0.20 -0.42 -0.55 8.25 7.51 1s6iA2 ILE 9 HA 0.04 0.05 0.41 -0.75 4.18 3.92 1s6iA2 ILE 9 HB 0.03 0.16 0.07 -0.04 1.89 2.11 1s6iA2 ILE 9 HG12 0.02 0.00 0.01 -0.04 1.49 1.48 1s6iA2 ILE 9 HG13 0.02 -0.07 0.05 -0.04 1.21 1.17 1s6iA2 ILE 9 HG23 0.04 -0.02 0.07 -0.04 0.93 0.97 1s6iA2 ILE 9 HD13 0.02 -0.01 0.04 -0.04 0.88 0.89 1s6iA2 GLY 10 H 0.04 0.31 -0.53 -0.55 8.43 7.70 1s6iA2 GLY 10 HA2 0.06 0.02 0.89 -0.51 4.01 4.47 1s6iA2 GLY 10 HA3 0.04 0.05 0.29 -0.51 4.01 3.88 1s6iA2 GLY 11 H 0.07 0.07 0.13 -0.55 8.43 8.15 1s6iA2 GLY 11 HA2 0.05 0.04 0.38 -0.51 4.01 3.97 1s6iA2 GLY 11 HA3 0.05 0.37 0.90 -0.51 4.01 4.83 1s6iA2 LEU 12 H 0.10 0.37 -0.29 -0.55 8.37 8.00 1s6iA2 LEU 12 HA 0.20 0.11 0.49 -0.75 4.35 4.40 1s6iA2 LEU 12 HB2 0.12 0.15 0.04 -0.04 1.64 1.90 1s6iA2 LEU 12 HB3 0.16 0.06 0.02 -0.04 1.64 1.85 1s6iA2 LEU 12 HG 0.42 -0.08 -0.13 -0.04 1.64 1.81 1s6iA2 LEU 12 HD13 0.26 0.01 -0.03 -0.04 0.93 1.13 1s6iA2 LEU 12 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 1s6iA2 LYS 13 H 0.17 0.11 -0.11 -0.55 8.42 8.04 1s6iA2 LYS 13 HA 0.48 0.09 0.37 -0.75 4.32 4.51 1s6iA2 LYS 13 HB2 -0.12 0.05 0.08 -0.04 1.87 1.83 1s6iA2 LYS 13 HB3 0.23 0.08 0.13 -0.04 1.79 2.19 1s6iA2 LYS 13 HG2 0.09 -0.26 0.11 -0.04 1.46 1.35 1s6iA2 LYS 13 HG3 0.03 0.08 -0.10 -0.04 1.46 1.42 1s6iA2 LYS 13 HD2 -0.02 0.04 0.01 -0.04 1.69 1.67 1s6iA2 LYS 13 HD3 0.07 0.08 0.07 -0.04 1.68 1.85 1s6iA2 LYS 13 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 1s6iA2 LYS 13 HE3 0.04 -0.13 0.08 -0.04 2.99 2.93 1s6iA2 GLU 14 H 0.09 0.11 -0.77 -0.55 8.60 7.48 1s6iA2 GLU 14 HA -0.01 0.11 0.54 -0.75 4.29 4.17 1s6iA2 GLU 14 HB2 0.04 0.29 0.17 -0.04 2.09 2.55 1s6iA2 GLU 14 HB3 0.01 0.05 -0.05 -0.04 1.99 1.96 1s6iA2 GLU 14 HG2 0.01 0.05 0.01 -0.04 2.34 2.36 1s6iA2 GLU 14 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.30 1s6iA2 LEU 15 H 0.11 0.33 0.06 -0.55 8.37 8.32 1s6iA2 LEU 15 HA 0.05 0.07 0.30 -0.75 4.35 4.02 1s6iA2 LEU 15 HB2 0.17 0.03 0.13 -0.04 1.64 1.93 1s6iA2 LEU 15 HB3 0.40 0.06 0.12 -0.04 1.64 2.19 1s6iA2 LEU 15 HG 0.65 -0.02 -0.14 -0.04 1.64 2.08 1s6iA2 LEU 15 HD13 0.12 0.01 0.02 -0.04 0.93 1.04 1s6iA2 LEU 15 HD23 0.17 0.00 -0.04 -0.04 0.89 0.98 1s6iA2 PHE 16 H 0.05 0.39 -0.74 -0.55 8.34 7.48 1s6iA2 PHE 16 HA -2.26 0.05 0.36 -0.75 4.62 2.02 1s6iA2 PHE 16 HB2 -0.33 0.00 0.02 -0.04 3.15 2.80 1s6iA2 PHE 16 HB3 -0.11 0.20 0.08 -0.04 3.06 3.19 1s6iA2 PHE 16 HD2 -0.40 0.07 -0.07 -0.04 7.28 6.84 1s6iA2 PHE 16 HE2 -0.00 0.10 -0.17 -0.04 7.38 7.27 1s6iA2 PHE 16 HZ 0.02 0.11 0.14 -0.04 7.32 7.55 1s6iA2 LYS 17 H -0.17 0.39 -0.05 -0.55 8.42 8.03 1s6iA2 LYS 17 HA -0.65 -0.04 0.45 -0.75 4.32 3.32 1s6iA2 LYS 17 HB2 -0.18 0.02 0.06 -0.04 1.87 1.73 1s6iA2 LYS 17 HB3 -0.18 -0.04 0.11 -0.04 1.79 1.65 1s6iA2 LYS 17 HG2 -0.07 -0.06 0.05 -0.04 1.46 1.34 1s6iA2 LYS 17 HG3 -0.08 0.14 0.31 -0.04 1.46 1.79 1s6iA2 LYS 17 HD2 -0.06 -0.10 -0.07 -0.04 1.69 1.42 1s6iA2 LYS 17 HD3 -0.11 0.13 -0.66 -0.04 1.68 1.00 1s6iA2 LYS 17 HE2 -0.06 0.00 -0.14 -0.04 2.99 2.75 1s6iA2 LYS 17 HE3 -0.10 -0.00 -0.12 -0.04 2.99 2.72 1s6iA2 MET 18 H -0.21 0.31 -0.69 -0.55 8.47 7.33 1s6iA2 MET 18 HA -0.09 0.05 0.29 -0.75 4.52 4.01 1s6iA2 MET 18 HB2 -0.05 0.06 0.10 -0.04 2.15 2.23 1s6iA2 MET 18 HB3 -0.02 0.01 -0.02 -0.04 2.03 1.96 1s6iA2 MET 18 HG2 -0.03 0.08 -0.70 -0.04 2.63 1.94 1s6iA2 MET 18 HG3 0.00 -0.04 -0.21 -0.04 2.56 2.27 1s6iA2 MET 18 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.04 1s6iA2 ILE 19 H -0.31 0.28 -0.66 -0.55 8.25 7.02 1s6iA2 ILE 19 HA -0.06 0.04 0.57 -0.75 4.18 3.97 1s6iA2 ILE 19 HB -0.29 -0.05 0.11 -0.04 1.89 1.62 1s6iA2 ILE 19 HG12 -0.47 0.21 0.23 -0.04 1.49 1.42 1s6iA2 ILE 19 HG13 0.24 -0.12 -0.02 -0.04 1.21 1.27 1s6iA2 ILE 19 HG23 0.01 -0.09 -0.11 -0.04 0.93 0.70 1s6iA2 ILE 19 HD13 0.17 -0.06 -0.15 -0.04 0.88 0.81 1s6iA2 ASP 20 H -0.37 0.32 -0.10 -0.55 8.40 7.71 1s6iA2 ASP 20 HA -0.12 -0.02 0.64 -0.75 4.63 4.37 1s6iA2 ASP 20 HB2 -0.16 -0.46 0.36 -0.04 2.71 2.41 1s6iA2 ASP 20 HB3 -0.18 0.36 0.06 -0.04 2.70 2.89 1s6iA2 THR 21 H -0.09 0.60 -0.11 -0.55 8.28 8.12 1s6iA2 THR 21 HA -0.09 0.20 0.48 -0.75 4.39 4.23 1s6iA2 THR 21 HB -0.07 0.21 -0.05 -0.04 4.32 4.37 1s6iA2 THR 21 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.04 1s6iA2 ASP 22 H -0.06 -0.20 -0.23 -0.55 8.40 7.36 1s6iA2 ASP 22 HA -0.04 0.30 0.86 -0.75 4.63 5.00 1s6iA2 ASP 22 HB2 -0.02 0.03 0.02 -0.04 2.71 2.70 1s6iA2 ASP 22 HB3 -0.03 0.08 -0.13 -0.04 2.70 2.58 1s6iA2 ASN 23 H -0.05 -0.15 0.03 -0.55 8.53 7.81 1s6iA2 ASN 23 HA -0.02 0.16 0.53 -0.75 4.76 4.68 1s6iA2 ASN 23 HB2 -0.02 -0.04 0.19 -0.04 2.88 2.97 1s6iA2 ASN 23 HB3 -0.05 -0.15 0.35 -0.04 2.79 2.89 1s6iA2 ASN 23 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 1s6iA2 ASN 23 HD22 -0.00 0.03 0.04 -0.04 7.74 7.76 1s6iA2 SER 24 H -0.06 -0.30 0.23 -0.55 8.46 7.78 1s6iA2 SER 24 HA -0.03 0.18 0.32 -0.75 4.49 4.20 1s6iA2 SER 24 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 1s6iA2 SER 24 HB3 -0.01 0.28 0.02 -0.04 3.93 4.18 1s6iA2 GLY 25 H -0.10 -0.29 0.30 -0.55 8.43 7.80 1s6iA2 GLY 25 HA2 -0.22 0.10 0.35 -0.51 4.01 3.73 1s6iA2 GLY 25 HA3 -0.05 0.26 0.98 -0.51 4.01 4.69 1s6iA2 THR 26 H -0.09 -0.12 0.27 -0.55 8.28 7.79 1s6iA2 THR 26 HA 0.16 0.24 0.77 -0.75 4.39 4.81 1s6iA2 THR 26 HB 0.08 0.00 -0.09 -0.04 4.32 4.27 1s6iA2 THR 26 HG23 0.09 0.02 -0.31 -0.04 1.22 0.97 1s6iA2 ILE 27 H 0.15 0.81 0.24 -0.55 8.25 8.90 1s6iA2 ILE 27 HA -0.01 0.10 0.85 -0.75 4.18 4.37 1s6iA2 ILE 27 HB 0.17 -0.15 0.24 -0.04 1.89 2.10 1s6iA2 ILE 27 HG12 -0.12 -0.02 -0.20 -0.04 1.49 1.10 1s6iA2 ILE 27 HG13 0.19 0.11 -0.09 -0.04 1.21 1.38 1s6iA2 ILE 27 HG23 0.08 0.04 -0.36 -0.04 0.93 0.65 1s6iA2 ILE 27 HD13 0.23 0.04 -0.10 -0.04 0.88 1.01 1s6iA2 THR 28 H 0.02 0.15 0.20 -0.55 8.28 8.10 1s6iA2 THR 28 HA 0.08 0.56 1.08 -0.75 4.39 5.36 1s6iA2 THR 28 HB 0.08 0.09 0.22 -0.04 4.32 4.67 1s6iA2 THR 28 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 1s6iA2 PHE 29 H 0.20 0.53 0.24 -0.55 8.34 8.75 1s6iA2 PHE 29 HA 0.00 0.04 0.28 -0.75 4.62 4.19 1s6iA2 PHE 29 HB2 -0.00 0.09 0.18 -0.04 3.15 3.38 1s6iA2 PHE 29 HB3 -0.00 0.03 0.05 -0.04 3.06 3.09 1s6iA2 PHE 29 HD2 -0.01 0.02 -0.07 -0.04 7.28 7.18 1s6iA2 PHE 29 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.34 1s6iA2 PHE 29 HZ -0.00 -0.09 0.02 -0.04 7.32 7.21 1s6iA2 ASP 30 H 0.10 -0.01 -0.74 -0.55 8.40 7.21 1s6iA2 ASP 30 HA -0.01 0.16 0.65 -0.75 4.63 4.67 1s6iA2 ASP 30 HB2 0.03 -0.06 0.10 -0.04 2.71 2.74 1s6iA2 ASP 30 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 1s6iA2 GLU 31 H 0.00 0.17 0.16 -0.55 8.60 8.38 1s6iA2 GLU 31 HA -0.03 0.13 0.63 -0.75 4.29 4.26 1s6iA2 GLU 31 HB2 -0.02 -0.19 0.25 -0.04 2.09 2.10 1s6iA2 GLU 31 HB3 -0.05 0.07 -0.06 -0.04 1.99 1.90 1s6iA2 GLU 31 HG2 -0.06 -0.14 0.19 -0.04 2.34 2.29 1s6iA2 GLU 31 HG3 -0.04 0.12 0.10 -0.04 2.34 2.48 1s6iA2 LEU 32 H -0.04 0.59 -0.35 -0.55 8.37 8.02 1s6iA2 LEU 32 HA 0.02 0.04 0.16 -0.75 4.35 3.81 1s6iA2 LEU 32 HB2 -0.04 -0.03 -0.39 -0.04 1.64 1.14 1s6iA2 LEU 32 HB3 -0.19 0.04 -0.10 -0.04 1.64 1.35 1s6iA2 LEU 32 HG -0.03 0.00 -0.20 -0.04 1.64 1.37 1s6iA2 LEU 32 HD13 -0.05 0.03 -0.22 -0.04 0.93 0.65 1s6iA2 LEU 32 HD23 0.05 -0.00 -0.17 -0.04 0.89 0.73 1s6iA2 LYS 33 H -0.14 0.20 -0.38 -0.55 8.42 7.55 1s6iA2 LYS 33 HA -0.06 0.11 0.51 -0.75 4.32 4.12 1s6iA2 LYS 33 HB2 -0.08 0.02 -0.06 -0.04 1.87 1.72 1s6iA2 LYS 33 HB3 -0.15 -0.05 -0.02 -0.04 1.79 1.53 1s6iA2 LYS 33 HG2 -0.23 0.11 0.10 -0.04 1.46 1.40 1s6iA2 LYS 33 HG3 -0.09 0.05 0.12 -0.04 1.46 1.50 1s6iA2 LYS 33 HD2 -0.13 0.01 0.08 -0.04 1.69 1.61 1s6iA2 LYS 33 HD3 -0.08 0.03 0.01 -0.04 1.68 1.60 1s6iA2 LYS 33 HE2 -0.13 0.01 -0.14 -0.04 2.99 2.69 1s6iA2 LYS 33 HE3 -0.33 -0.04 -0.04 -0.04 2.99 2.54 1s6iA2 ASP 34 H -0.06 0.31 -0.07 -0.55 8.40 8.04 1s6iA2 ASP 34 HA -0.03 0.05 0.32 -0.75 4.63 4.22 1s6iA2 ASP 34 HB2 -0.03 0.09 0.17 -0.04 2.71 2.90 1s6iA2 ASP 34 HB3 -0.03 -0.12 0.27 -0.04 2.70 2.77 1s6iA2 GLY 35 H -0.02 0.38 -0.05 -0.55 8.43 8.19 1s6iA2 GLY 35 HA2 -0.02 0.16 0.41 -0.51 4.01 4.06 1s6iA2 GLY 35 HA3 0.01 -0.03 0.32 -0.51 4.01 3.79 1s6iA2 LEU 36 H 0.01 0.25 -0.75 -0.55 8.37 7.33 1s6iA2 LEU 36 HA 0.03 0.13 0.72 -0.75 4.35 4.48 1s6iA2 LEU 36 HB2 0.02 0.10 0.10 -0.04 1.64 1.82 1s6iA2 LEU 36 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.61 1s6iA2 LEU 36 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 1s6iA2 LEU 36 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1s6iA2 LEU 36 HD23 0.04 0.01 -0.05 -0.04 0.89 0.84 1s6iA2 LYS 37 H -0.01 0.72 0.17 -0.55 8.42 8.74 1s6iA2 LYS 37 HA -0.01 0.04 0.26 -0.75 4.32 3.85 1s6iA2 LYS 37 HB2 -0.01 0.13 0.12 -0.04 1.87 2.06 1s6iA2 LYS 37 HB3 -0.02 -0.22 0.00 -0.04 1.79 1.51 1s6iA2 LYS 37 HG2 -0.03 0.14 -0.36 -0.04 1.46 1.17 1s6iA2 LYS 37 HG3 -0.02 0.08 -0.25 -0.04 1.46 1.23 1s6iA2 LYS 37 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.47 1s6iA2 LYS 37 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 1s6iA2 LYS 37 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.87 1s6iA2 LYS 37 HE3 -0.05 -0.16 -0.16 -0.04 2.99 2.57 1s6iA2 ARG 38 H -0.00 0.30 -0.90 -0.55 8.46 7.31 1s6iA2 ARG 38 HA -0.01 0.02 0.43 -0.75 4.34 4.02 1s6iA2 ARG 38 HB2 -0.01 -0.03 -0.04 -0.04 1.90 1.78 1s6iA2 ARG 38 HB3 -0.00 0.13 -0.04 -0.04 1.80 1.85 1s6iA2 ARG 38 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.59 1s6iA2 ARG 38 HG3 -0.02 -0.02 -0.03 -0.04 1.67 1.56 1s6iA2 ARG 38 HD2 -0.00 0.07 -0.09 -0.04 3.22 3.16 1s6iA2 ARG 38 HD3 -0.00 0.03 -0.70 -0.04 3.22 2.51 1s6iA2 VAL 39 H 0.01 0.46 -0.12 -0.55 8.24 8.04 1s6iA2 VAL 39 HA 0.00 0.10 0.55 -0.75 4.13 4.03 1s6iA2 VAL 39 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 1s6iA2 VAL 39 HG13 0.02 0.03 0.05 -0.04 0.97 1.03 1s6iA2 VAL 39 HG23 0.01 -0.05 0.03 -0.04 0.95 0.90 1s6iA2 GLY 40 H -0.00 0.22 -0.61 -0.55 8.43 7.49 1s6iA2 GLY 40 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 1s6iA2 GLY 40 HA3 0.00 0.14 0.84 -0.51 4.01 4.48 1s6iA2 SER 41 H 0.00 0.08 -0.05 -0.55 8.46 7.94 1s6iA2 SER 41 HA -0.00 0.08 0.35 -0.75 4.49 4.16 1s6iA2 SER 41 HB2 0.00 0.04 -0.33 -0.04 3.95 3.63 1s6iA2 SER 41 HB3 -0.00 -0.08 -0.05 -0.04 3.93 3.76 1s6iA2 GLU 42 H -0.00 0.16 0.07 -0.55 8.60 8.27 1s6iA2 GLU 42 HA -0.01 0.10 0.76 -0.75 4.29 4.38 1s6iA2 GLU 42 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.04 1s6iA2 GLU 42 HB3 -0.01 0.18 -0.10 -0.04 1.99 2.02 1s6iA2 GLU 42 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 1s6iA2 GLU 42 HG3 -0.00 -0.05 0.15 -0.04 2.34 2.40 1s6iA2 LEU 43 H -0.02 0.18 0.12 -0.55 8.37 8.10 1s6iA2 LEU 43 HA -0.01 0.22 0.93 -0.75 4.35 4.74 1s6iA2 LEU 43 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.50 1s6iA2 LEU 43 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.63 1s6iA2 LEU 43 HG -0.02 -0.08 -0.25 -0.04 1.64 1.25 1s6iA2 LEU 43 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.80 1s6iA2 LEU 43 HD23 -0.01 0.07 -0.11 -0.04 0.89 0.79 1s6iA2 MET 44 H -0.01 0.15 0.18 -0.55 8.47 8.25 1s6iA2 MET 44 HA -0.01 0.29 0.94 -0.75 4.52 4.98 1s6iA2 MET 44 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 1s6iA2 MET 44 HB3 0.00 0.14 -0.01 -0.04 2.03 2.12 1s6iA2 MET 44 HG2 0.01 0.04 0.07 -0.04 2.63 2.71 1s6iA2 MET 44 HG3 0.02 -0.21 -0.17 -0.04 2.56 2.16 1s6iA2 MET 44 HE3 0.02 0.02 -0.05 -0.04 2.10 2.05 1s6iA2 GLU 45 H 0.02 0.25 0.17 -0.55 8.60 8.50 1s6iA2 GLU 45 HA -0.08 0.08 0.44 -0.75 4.29 3.96 1s6iA2 GLU 45 HB2 0.14 -0.01 0.21 -0.04 2.09 2.39 1s6iA2 GLU 45 HB3 0.43 0.06 0.05 -0.04 1.99 2.49 1s6iA2 GLU 45 HG2 0.19 0.02 0.09 -0.04 2.34 2.60 1s6iA2 GLU 45 HG3 0.10 0.02 0.14 -0.04 2.34 2.56 1s6iA2 SER 46 H 0.08 0.17 -0.01 -0.55 8.46 8.16 1s6iA2 SER 46 HA 0.11 0.08 0.29 -0.75 4.49 4.22 1s6iA2 SER 46 HB2 0.07 0.11 0.07 -0.04 3.95 4.15 1s6iA2 SER 46 HB3 0.06 0.02 0.10 -0.04 3.93 4.08 1s6iA2 GLU 47 H 0.02 0.17 -1.10 -0.55 8.60 7.15 1s6iA2 GLU 47 HA 0.03 0.17 0.72 -0.75 4.29 4.45 1s6iA2 GLU 47 HB2 -0.01 0.12 0.22 -0.04 2.09 2.38 1s6iA2 GLU 47 HB3 -0.00 0.03 0.05 -0.04 1.99 2.02 1s6iA2 GLU 47 HG2 0.02 0.08 -0.02 -0.04 2.34 2.39 1s6iA2 GLU 47 HG3 0.02 -0.09 -0.06 -0.04 2.34 2.17 1s6iA2 ILE 48 H -0.06 0.47 0.25 -0.55 8.25 8.37 1s6iA2 ILE 48 HA -0.08 0.06 0.35 -0.75 4.18 3.75 1s6iA2 ILE 48 HB -0.38 0.04 0.28 -0.04 1.89 1.79 1s6iA2 ILE 48 HG12 -0.38 0.03 -0.03 -0.04 1.49 1.07 1s6iA2 ILE 48 HG13 -0.18 -0.01 -0.16 -0.04 1.21 0.82 1s6iA2 ILE 48 HG23 -0.52 0.02 -0.11 -0.04 0.93 0.28 1s6iA2 ILE 48 HD13 -0.11 -0.05 -0.20 -0.04 0.88 0.49 1s6iA2 LYS 49 H 0.11 0.55 0.01 -0.55 8.42 8.54 1s6iA2 LYS 49 HA 0.19 -0.01 0.32 -0.75 4.32 4.06 1s6iA2 LYS 49 HB2 0.50 -0.05 0.03 -0.04 1.87 2.31 1s6iA2 LYS 49 HB3 0.17 0.05 -0.10 -0.04 1.79 1.87 1s6iA2 LYS 49 HG2 -0.04 0.04 -0.19 -0.04 1.46 1.23 1s6iA2 LYS 49 HG3 0.04 -0.01 0.03 -0.04 1.46 1.47 1s6iA2 LYS 49 HD2 0.11 -0.03 -0.06 -0.04 1.69 1.67 1s6iA2 LYS 49 HD3 0.08 0.12 -0.01 -0.04 1.68 1.83 1s6iA2 LYS 49 HE2 0.02 -0.09 -0.04 -0.04 2.99 2.84 1s6iA2 LYS 49 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1s6iA2 ASP 50 H 0.01 0.12 -1.06 -0.55 8.40 6.91 1s6iA2 ASP 50 HA -0.29 0.06 0.47 -0.75 4.63 4.11 1s6iA2 ASP 50 HB2 0.04 0.36 0.29 -0.04 2.71 3.35 1s6iA2 ASP 50 HB3 0.01 0.19 0.27 -0.04 2.70 3.13 1s6iA2 LEU 51 H -0.02 0.64 0.05 -0.55 8.37 8.49 1s6iA2 LEU 51 HA 0.01 0.06 0.46 -0.75 4.35 4.13 1s6iA2 LEU 51 HB2 0.00 0.05 0.12 -0.04 1.64 1.77 1s6iA2 LEU 51 HB3 -0.01 0.07 0.09 -0.04 1.64 1.75 1s6iA2 LEU 51 HG 0.04 0.00 0.11 -0.04 1.64 1.75 1s6iA2 LEU 51 HD13 0.00 0.03 -0.01 -0.04 0.93 0.90 1s6iA2 LEU 51 HD23 0.01 -0.05 -0.09 -0.04 0.89 0.72 1s6iA2 MET 52 H -0.03 0.35 -0.57 -0.55 8.47 7.68 1s6iA2 MET 52 HA -0.00 -0.04 0.47 -0.75 4.52 4.18 1s6iA2 MET 52 HB2 0.01 0.26 0.14 -0.04 2.15 2.51 1s6iA2 MET 52 HB3 0.01 -0.07 -0.04 -0.04 2.03 1.89 1s6iA2 MET 52 HG2 0.05 0.16 -0.15 -0.04 2.63 2.65 1s6iA2 MET 52 HG3 0.14 -0.05 -0.08 -0.04 2.56 2.53 1s6iA2 MET 52 HE3 0.09 0.05 -0.32 -0.04 2.10 1.88 1s6iA2 ASP 53 H -0.15 0.43 -0.11 -0.55 8.40 8.03 1s6iA2 ASP 53 HA -0.07 0.11 0.61 -0.75 4.63 4.53 1s6iA2 ASP 53 HB2 -0.23 0.00 0.03 -0.04 2.71 2.48 1s6iA2 ASP 53 HB3 -0.51 0.06 0.07 -0.04 2.70 2.28 1s6iA2 ALA 54 H -0.09 0.20 -0.32 -0.55 8.40 7.65 1s6iA2 ALA 54 HA 0.00 0.11 0.61 -0.75 4.34 4.31 1s6iA2 ALA 54 HB3 0.12 -0.03 0.01 -0.04 1.41 1.46 1s6iA2 ALA 55 H -0.09 0.39 -0.06 -0.55 8.40 8.10 1s6iA2 ALA 55 HA -0.64 0.19 0.81 -0.75 4.34 3.95 1s6iA2 ALA 55 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 1s6iA2 ASP 56 H -0.06 0.38 0.17 -0.55 8.40 8.34 1s6iA2 ASP 56 HA -0.02 -0.08 0.39 -0.75 4.63 4.17 1s6iA2 ASP 56 HB2 0.00 -0.06 0.21 -0.04 2.71 2.83 1s6iA2 ASP 56 HB3 -0.02 0.41 0.33 -0.04 2.70 3.38 1s6iA2 ILE 57 H -0.05 0.13 0.36 -0.55 8.25 8.15 1s6iA2 ILE 57 HA -0.06 0.16 0.31 -0.75 4.18 3.84 1s6iA2 ILE 57 HB -0.03 -0.15 0.04 -0.04 1.89 1.71 1s6iA2 ILE 57 HG12 -0.06 0.02 0.21 -0.04 1.49 1.61 1s6iA2 ILE 57 HG13 -0.05 -0.07 0.02 -0.04 1.21 1.07 1s6iA2 ILE 57 HG23 -0.03 0.01 0.04 -0.04 0.93 0.91 1s6iA2 ILE 57 HD13 -0.08 0.09 0.02 -0.04 0.88 0.86 1s6iA2 ASP 58 H -0.01 -0.09 -0.78 -0.55 8.40 6.98 1s6iA2 ASP 58 HA -0.00 0.27 0.77 -0.75 4.63 4.91 1s6iA2 ASP 58 HB2 -0.00 0.00 -0.13 -0.04 2.71 2.53 1s6iA2 ASP 58 HB3 0.01 -0.08 0.07 -0.04 2.70 2.66 1s6iA2 LYS 59 H -0.01 0.55 -0.18 -0.55 8.42 8.23 1s6iA2 LYS 59 HA 0.00 -0.14 0.34 -0.75 4.32 3.77 1s6iA2 LYS 59 HB2 -0.02 0.32 0.14 -0.04 1.87 2.27 1s6iA2 LYS 59 HB3 0.00 -0.02 0.10 -0.04 1.79 1.82 1s6iA2 LYS 59 HG2 -0.01 0.03 -0.08 -0.04 1.46 1.35 1s6iA2 LYS 59 HG3 -0.01 -0.03 -0.19 -0.04 1.46 1.19 1s6iA2 LYS 59 HD2 0.00 -0.24 -0.14 -0.04 1.69 1.27 1s6iA2 LYS 59 HD3 -0.04 0.09 -1.05 -0.04 1.68 0.64 1s6iA2 LYS 59 HE2 -0.01 -0.07 -0.09 -0.04 2.99 2.78 1s6iA2 LYS 59 HE3 -0.04 0.11 -0.15 -0.04 2.99 2.87 1s6iA2 SER 60 H 0.02 -0.01 0.26 -0.55 8.46 8.18 1s6iA2 SER 60 HA 0.00 0.23 0.83 -0.75 4.49 4.80 1s6iA2 SER 60 HB2 0.01 -0.04 0.19 -0.04 3.95 4.07 1s6iA2 SER 60 HB3 0.01 0.11 0.01 -0.04 3.93 4.02 1s6iA2 GLY 61 H 0.02 0.11 0.00 -0.55 8.43 8.02 1s6iA2 GLY 61 HA2 0.07 0.00 0.31 -0.51 4.01 3.89 1s6iA2 GLY 61 HA3 0.04 0.15 0.49 -0.51 4.01 4.17 1s6iA2 THR 62 H 0.05 -0.00 -0.32 -0.55 8.28 7.46 1s6iA2 THR 62 HA 0.07 0.41 0.64 -0.75 4.39 4.77 1s6iA2 THR 62 HB 0.05 0.03 -0.13 -0.04 4.32 4.23 1s6iA2 THR 62 HG23 0.07 -0.02 -0.29 -0.04 1.22 0.94 1s6iA2 ILE 63 H 0.11 0.74 0.31 -0.55 8.25 8.86 1s6iA2 ILE 63 HA 0.10 0.11 0.89 -0.75 4.18 4.52 1s6iA2 ILE 63 HB 0.22 -0.02 0.06 -0.04 1.89 2.12 1s6iA2 ILE 63 HG12 0.07 -0.04 -0.11 -0.04 1.49 1.37 1s6iA2 ILE 63 HG13 0.09 -0.02 -0.20 -0.04 1.21 1.03 1s6iA2 ILE 63 HG23 0.25 -0.01 -0.36 -0.04 0.93 0.77 1s6iA2 ILE 63 HD13 0.10 0.04 -0.14 -0.04 0.88 0.83 1s6iA2 ASP 64 H 0.07 0.10 0.16 -0.55 8.40 8.18 1s6iA2 ASP 64 HA 0.30 0.32 0.95 -0.75 4.63 5.45 1s6iA2 ASP 64 HB2 -0.00 -0.09 0.11 -0.04 2.71 2.69 1s6iA2 ASP 64 HB3 0.02 0.02 0.17 -0.04 2.70 2.87 1s6iA2 TYR 65 H -0.39 0.30 0.17 -0.55 8.29 7.81 1s6iA2 TYR 65 HA -2.53 0.09 0.34 -0.75 4.56 1.71 1s6iA2 TYR 65 HB2 -0.47 0.11 0.17 -0.04 3.06 2.83 1s6iA2 TYR 65 HB3 -0.30 -0.04 0.13 -0.04 2.98 2.73 1s6iA2 TYR 65 HD2 -0.23 -0.01 0.05 -0.04 7.15 6.92 1s6iA2 TYR 65 HE2 0.01 -0.02 0.00 -0.04 6.85 6.80 1s6iA2 GLY 66 H -0.22 0.06 -0.31 -0.55 8.43 7.41 1s6iA2 GLY 66 HA2 -0.42 0.15 0.54 -0.51 4.01 3.77 1s6iA2 GLY 66 HA3 -0.19 0.09 0.29 -0.51 4.01 3.69 1s6iA2 GLU 67 H -0.09 0.02 -0.03 -0.55 8.60 7.96 1s6iA2 GLU 67 HA -0.05 0.08 0.38 -0.75 4.29 3.95 1s6iA2 GLU 67 HB2 0.04 -0.10 0.15 -0.04 2.09 2.14 1s6iA2 GLU 67 HB3 0.01 -0.06 0.17 -0.04 1.99 2.07 1s6iA2 GLU 67 HG2 -0.02 0.08 0.06 -0.04 2.34 2.42 1s6iA2 GLU 67 HG3 -0.02 -0.05 0.14 -0.04 2.34 2.37 1s6iA2 PHE 68 H -0.01 0.47 -0.78 -0.55 8.34 7.46 1s6iA2 PHE 68 HA 0.05 0.03 0.31 -0.75 4.62 4.26 1s6iA2 PHE 68 HB2 0.09 -0.03 -0.19 -0.04 3.15 2.98 1s6iA2 PHE 68 HB3 -0.14 0.16 0.07 -0.04 3.06 3.11 1s6iA2 PHE 68 HD2 0.18 -0.03 -0.14 -0.04 7.28 7.25 1s6iA2 PHE 68 HE2 0.12 0.01 -0.16 -0.04 7.38 7.30 1s6iA2 PHE 68 HZ 0.09 0.07 -0.27 -0.04 7.32 7.17 1s6iA2 ILE 69 H -0.02 0.40 0.03 -0.55 8.25 8.11 1s6iA2 ILE 69 HA -0.11 0.03 0.34 -0.75 4.18 3.68 1s6iA2 ILE 69 HB -0.15 0.03 0.13 -0.04 1.89 1.86 1s6iA2 ILE 69 HG12 -0.36 0.33 0.34 -0.04 1.49 1.76 1s6iA2 ILE 69 HG13 -0.38 -0.05 0.07 -0.04 1.21 0.81 1s6iA2 ILE 69 HG23 -0.06 -0.01 0.00 -0.04 0.93 0.82 1s6iA2 ILE 69 HD13 0.11 -0.04 -0.03 -0.04 0.88 0.88 1s6iA2 ALA 70 H -0.10 0.45 -0.22 -0.55 8.40 7.98 1s6iA2 ALA 70 HA -0.05 0.03 0.37 -0.75 4.34 3.94 1s6iA2 ALA 70 HB3 -0.06 0.05 0.02 -0.04 1.41 1.38 1s6iA2 ALA 71 H -0.08 0.40 -0.29 -0.55 8.40 7.88 1s6iA2 ALA 71 HA -0.02 -0.03 0.31 -0.75 4.34 3.84 1s6iA2 ALA 71 HB3 -0.09 0.03 0.10 -0.04 1.41 1.40 1s6iA2 THR 72 H -0.15 0.37 -0.72 -0.55 8.28 7.22 1s6iA2 THR 72 HA -0.09 0.11 0.74 -0.75 4.39 4.39 1s6iA2 THR 72 HB -0.10 -0.03 0.01 -0.04 4.32 4.16 1s6iA2 THR 72 HG23 -0.35 -0.02 -0.09 -0.04 1.22 0.71 1s6iA2 VAL 73 H -0.06 0.45 0.18 -0.55 8.24 8.27 1s6iA2 VAL 73 HA -0.02 0.07 0.40 -0.75 4.13 3.82 1s6iA2 VAL 73 HB -0.03 -0.02 0.13 -0.04 2.12 2.17 1s6iA2 VAL 73 HG13 -0.00 0.05 -0.05 -0.04 0.97 0.93 1s6iA2 VAL 73 HG23 -0.01 0.01 0.09 -0.04 0.95 1.00 1s6iA2 HIS 74 H 0.06 0.34 -0.78 -0.55 8.41 7.49 1s6iA2 HIS 74 HA -0.02 0.03 0.36 -0.75 4.63 4.25 1s6iA2 HIS 74 HB2 -0.03 -0.02 -0.10 -0.04 3.26 3.06 1s6iA2 HIS 74 HB3 -0.04 0.06 -0.05 -0.04 3.20 3.13 1s6iA2 HIS 74 HD2 -0.02 -0.04 -0.21 -0.04 6.97 6.65 1s6iA2 HIS 74 HE1 0.01 -0.11 -0.06 -0.04 7.75 7.54 1s6iA2 LEU 75 H -0.01 0.29 -0.17 -0.55 8.37 7.94 1s6iA2 LEU 75 HA -0.22 -0.00 0.34 -0.75 4.35 3.71 1s6iA2 LEU 75 HB2 -0.05 0.12 0.09 -0.04 1.64 1.76 1s6iA2 LEU 75 HB3 -0.06 -0.07 0.13 -0.04 1.64 1.59 1s6iA2 LEU 75 HG 0.01 0.37 0.26 -0.04 1.64 2.23 1s6iA2 LEU 75 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.88 1s6iA2 LEU 75 HD23 0.01 -0.04 0.00 -0.04 0.89 0.82 1s6iA2 ASN 76 H -0.06 0.08 -1.29 -0.55 8.53 6.72 1s6iA2 ASN 76 HA -0.05 0.14 0.89 -0.75 4.76 4.98 1s6iA2 ASN 76 HB2 -0.04 -0.03 -0.10 -0.04 2.88 2.68 1s6iA2 ASN 76 HB3 -0.03 -0.03 0.15 -0.04 2.79 2.84 1s6iA2 ASN 76 HD21 -0.02 -0.07 -0.04 -0.04 7.03 6.86 1s6iA2 ASN 76 HD22 -0.02 0.07 -0.07 -0.04 7.74 7.68 1s6iA2 LYS 77 H -0.07 0.28 -0.08 -0.55 8.42 7.99 1s6iA2 LYS 77 HA -0.02 0.02 0.39 -0.75 4.32 3.96 1s6iA2 LYS 77 HB2 -0.02 0.18 -0.13 -0.04 1.87 1.85 1s6iA2 LYS 77 HB3 0.00 -0.38 0.17 -0.04 1.79 1.54 1s6iA2 LYS 77 HG2 -0.01 0.52 0.34 -0.04 1.46 2.26 1s6iA2 LYS 77 HG3 0.01 -0.13 0.03 -0.04 1.46 1.34 1s6iA2 LYS 77 HD2 0.00 -0.11 0.10 -0.04 1.69 1.64 1s6iA2 LYS 77 HD3 -0.01 -0.01 0.14 -0.04 1.68 1.76 1s6iA2 LYS 77 HE2 -0.00 -0.06 0.04 -0.04 2.99 2.93 1s6iA2 LYS 77 HE3 -0.01 0.05 0.09 -0.04 2.99 3.08 1s6iA2 LEU 78 H -0.00 0.16 0.05 -0.55 8.37 8.03 1s6iA2 LEU 78 HA -0.01 0.21 0.80 -0.75 4.35 4.59 1s6iA2 LEU 78 HB2 0.01 -0.02 0.18 -0.04 1.64 1.77 1s6iA2 LEU 78 HB3 0.01 0.03 0.11 -0.04 1.64 1.75 1s6iA2 LEU 78 HG -0.00 -0.05 -0.04 -0.04 1.64 1.51 1s6iA2 LEU 78 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1s6iA2 LEU 78 HD23 -0.00 0.03 -0.06 -0.04 0.89 0.81 1s6iA2 GLU 79 H -0.06 0.30 -0.36 -0.55 8.60 7.93 1s6iA2 GLU 79 HA 0.06 -0.01 0.29 -0.75 4.29 3.87 1s6iA2 GLU 79 HB2 -0.28 0.13 0.01 -0.04 2.09 1.91 1s6iA2 GLU 79 HB3 -0.06 -0.02 0.10 -0.04 1.99 1.97 1s6iA2 GLU 79 HG2 0.07 -0.05 -0.29 -0.04 2.34 2.03 1s6iA2 GLU 79 HG3 0.16 0.05 -0.10 -0.04 2.34 2.40 1s6iA2 ARG 80 H 0.10 0.17 0.20 -0.55 8.46 8.37 1s6iA2 ARG 80 HA 0.06 0.10 0.83 -0.75 4.34 4.57 1s6iA2 ARG 80 HB2 0.04 0.13 -0.12 -0.04 1.90 1.90 1s6iA2 ARG 80 HB3 0.05 -0.04 0.14 -0.04 1.80 1.90 1s6iA2 ARG 80 HG2 0.04 0.01 0.01 -0.04 1.67 1.69 1s6iA2 ARG 80 HG3 0.03 -0.03 -0.03 -0.04 1.67 1.60 1s6iA2 ARG 80 HD2 0.04 -0.03 -0.16 -0.04 3.22 3.02 1s6iA2 ARG 80 HD3 0.05 -0.01 -0.78 -0.04 3.22 2.45 1s6iA2 GLU 81 H 0.09 0.22 0.11 -0.55 8.60 8.46 1s6iA2 GLU 81 HA 0.08 0.17 0.96 -0.75 4.29 4.75 1s6iA2 GLU 81 HB2 0.14 -0.01 0.06 -0.04 2.09 2.24 1s6iA2 GLU 81 HB3 0.13 -0.04 -0.02 -0.04 1.99 2.02 1s6iA2 GLU 81 HG2 0.10 0.11 -0.09 -0.04 2.34 2.41 1s6iA2 GLU 81 HG3 0.14 -0.08 -0.31 -0.04 2.34 2.05 1s6iA2 GLU 82 H 0.06 0.16 -0.03 -0.55 8.60 8.25 1s6iA2 GLU 82 HA 0.06 0.05 0.43 -0.75 4.29 4.07 1s6iA2 GLU 82 HB2 0.05 0.16 -0.31 -0.04 2.09 1.94 1s6iA2 GLU 82 HB3 0.03 -0.02 0.07 -0.04 1.99 2.04 1s6iA2 GLU 82 HG2 0.03 0.03 0.08 -0.04 2.34 2.44 1s6iA2 GLU 82 HG3 0.02 0.00 -0.00 -0.04 2.34 2.32 1s6iA2 ASN 83 H 0.04 0.25 0.14 -0.55 8.53 8.41 1s6iA2 ASN 83 HA 0.02 0.23 0.66 -0.75 4.76 4.91 1s6iA2 ASN 83 HB2 0.04 0.19 -0.16 -0.04 2.88 2.91 1s6iA2 ASN 83 HB3 0.06 -0.09 -0.03 -0.04 2.79 2.69 1s6iA2 ASN 83 HD21 0.03 0.14 0.06 -0.04 7.03 7.22 1s6iA2 ASN 83 HD22 0.03 0.02 0.07 -0.04 7.74 7.81 1s6iA2 LEU 84 H 0.03 0.21 0.16 -0.55 8.37 8.22 1s6iA2 LEU 84 HA 0.04 0.20 0.50 -0.75 4.35 4.34 1s6iA2 LEU 84 HB2 -0.00 0.12 0.13 -0.04 1.64 1.84 1s6iA2 LEU 84 HB3 0.05 -0.10 0.21 -0.04 1.64 1.75 1s6iA2 LEU 84 HG -0.01 0.07 0.02 -0.04 1.64 1.68 1s6iA2 LEU 84 HD13 0.17 -0.01 -0.22 -0.04 0.93 0.83 1s6iA2 LEU 84 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1s6iA2 VAL 85 H 0.09 0.17 0.09 -0.55 8.24 8.04 1s6iA2 VAL 85 HA 0.24 0.07 0.40 -0.75 4.13 4.09 1s6iA2 VAL 85 HB 0.11 0.04 0.09 -0.04 2.12 2.32 1s6iA2 VAL 85 HG13 0.07 0.02 -0.04 -0.04 0.97 0.98 1s6iA2 VAL 85 HG23 0.15 0.02 -0.04 -0.04 0.95 1.04 1s6iA2 SER 86 H 0.09 0.00 -0.54 -0.55 8.46 7.47 1s6iA2 SER 86 HA 0.10 0.15 0.28 -0.75 4.49 4.26 1s6iA2 SER 86 HB2 0.12 0.11 -0.01 -0.04 3.95 4.13 1s6iA2 SER 86 HB3 0.08 0.00 0.00 -0.04 3.93 3.97 1s6iA2 ALA 87 H 0.10 0.35 -0.54 -0.55 8.40 7.77 1s6iA2 ALA 87 HA 0.16 0.04 0.63 -0.75 4.34 4.41 1s6iA2 ALA 87 HB3 -0.43 0.07 0.08 -0.04 1.41 1.08 1s6iA2 PHE 88 H 0.26 0.40 0.03 -0.55 8.34 8.48 1s6iA2 PHE 88 HA 0.03 -0.11 0.27 -0.75 4.62 4.05 1s6iA2 PHE 88 HB2 0.17 0.01 0.09 -0.04 3.15 3.38 1s6iA2 PHE 88 HB3 0.07 0.11 0.05 -0.04 3.06 3.25 1s6iA2 PHE 88 HD2 0.02 -0.01 -0.02 -0.04 7.28 7.23 1s6iA2 PHE 88 HE2 -0.05 -0.09 0.00 -0.04 7.38 7.20 1s6iA2 PHE 88 HZ -0.04 0.06 0.03 -0.04 7.32 7.33 1s6iA2 SER 89 H 0.16 0.19 -1.04 -0.55 8.46 7.22 1s6iA2 SER 89 HA -0.09 0.15 0.57 -0.75 4.49 4.36 1s6iA2 SER 89 HB2 0.05 -0.04 -0.06 -0.04 3.95 3.86 1s6iA2 SER 89 HB3 0.09 0.06 -0.00 -0.04 3.93 4.04 1s6iA2 TYR 90 H 0.25 0.23 -0.06 -0.55 8.29 8.16 1s6iA2 TYR 90 HA 0.04 0.08 0.55 -0.75 4.56 4.47 1s6iA2 TYR 90 HB2 0.12 0.08 0.14 -0.04 3.06 3.37 1s6iA2 TYR 90 HB3 0.33 -0.13 0.21 -0.04 2.98 3.35 1s6iA2 TYR 90 HD2 0.08 0.02 0.01 -0.04 7.15 7.22 1s6iA2 TYR 90 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.77 1s6iA2 PHE 91 H 0.55 0.08 0.18 -0.55 8.34 8.60 1s6iA2 PHE 91 HA -0.24 0.08 0.37 -0.75 4.62 4.08 1s6iA2 PHE 91 HB2 -0.33 -0.10 -0.10 -0.04 3.15 2.57 1s6iA2 PHE 91 HB3 -0.42 -0.04 -0.10 -0.04 3.06 2.46 1s6iA2 PHE 91 HD2 -0.27 -0.04 0.04 -0.04 7.28 6.98 1s6iA2 PHE 91 HE2 0.01 0.02 -0.04 -0.04 7.38 7.34 1s6iA2 PHE 91 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 1s6iA2 ASP 92 H 0.07 0.27 -0.40 -0.55 8.40 7.78 1s6iA2 ASP 92 HA -0.02 -0.01 0.45 -0.75 4.63 4.29 1s6iA2 ASP 92 HB2 0.13 -0.09 -0.08 -0.04 2.71 2.63 1s6iA2 ASP 92 HB3 -0.26 0.54 0.27 -0.04 2.70 3.21 1s6iA2 LYS 93 H -0.03 0.67 -0.01 -0.55 8.42 8.49 1s6iA2 LYS 93 HA 0.00 0.39 0.27 -0.75 4.32 4.23 1s6iA2 LYS 93 HB2 -0.02 0.13 0.20 -0.04 1.87 2.14 1s6iA2 LYS 93 HB3 -0.04 -0.15 0.03 -0.04 1.79 1.59 1s6iA2 LYS 93 HG2 -0.01 -0.12 0.03 -0.04 1.46 1.31 1s6iA2 LYS 93 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 1s6iA2 LYS 93 HD2 0.11 -0.16 0.05 -0.04 1.69 1.65 1s6iA2 LYS 93 HD3 0.15 0.30 0.17 -0.04 1.68 2.26 1s6iA2 LYS 93 HE2 0.18 -0.05 0.04 -0.04 2.99 3.12 1s6iA2 LYS 93 HE3 -0.00 0.13 0.15 -0.04 2.99 3.22 1s6iA2 ASP 94 H -0.07 0.00 -0.25 -0.55 8.40 7.54 1s6iA2 ASP 94 HA -0.08 0.17 0.59 -0.75 4.63 4.55 1s6iA2 ASP 94 HB2 -0.04 -0.03 0.11 -0.04 2.71 2.70 1s6iA2 ASP 94 HB3 -0.06 0.01 0.13 -0.04 2.70 2.74 1s6iA2 GLY 95 H -0.24 0.36 -0.25 -0.55 8.43 7.76 1s6iA2 GLY 95 HA2 -1.00 0.15 0.41 -0.51 4.01 3.06 1s6iA2 GLY 95 HA3 -0.39 0.13 0.36 -0.51 4.01 3.60 1s6iA2 SER 96 H -0.09 0.03 -1.21 -0.55 8.46 6.64 1s6iA2 SER 96 HA 0.02 0.14 0.34 -0.75 4.49 4.23 1s6iA2 SER 96 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 1s6iA2 SER 96 HB3 -0.03 0.11 0.08 -0.04 3.93 4.05 1s6iA2 GLY 97 H 0.06 0.03 -1.02 -0.55 8.43 6.96 1s6iA2 GLY 97 HA2 0.78 0.02 0.32 -0.51 4.01 4.62 1s6iA2 GLY 97 HA3 0.42 0.24 0.87 -0.51 4.01 5.03 1s6iA2 TYR 98 H 0.34 0.13 -0.17 -0.55 8.29 8.04 1s6iA2 TYR 98 HA 0.11 0.12 0.88 -0.75 4.56 4.92 1s6iA2 TYR 98 HB2 0.04 0.03 -0.08 -0.04 3.06 3.01 1s6iA2 TYR 98 HB3 0.04 -0.04 -0.15 -0.04 2.98 2.79 1s6iA2 TYR 98 HD2 0.07 -0.08 -0.40 -0.04 7.15 6.70 1s6iA2 TYR 98 HE2 0.05 0.06 -0.06 -0.04 6.85 6.86 1s6iA2 ILE 99 H 0.11 0.20 0.00 -0.55 8.25 8.02 1s6iA2 ILE 99 HA 0.05 0.13 0.88 -0.75 4.18 4.49 1s6iA2 ILE 99 HB 0.03 -0.15 0.22 -0.04 1.89 1.94 1s6iA2 ILE 99 HG12 0.01 -0.01 -0.18 -0.04 1.49 1.27 1s6iA2 ILE 99 HG13 0.10 0.02 -0.39 -0.04 1.21 0.89 1s6iA2 ILE 99 HG23 -0.03 0.06 -0.29 -0.04 0.93 0.63 1s6iA2 ILE 99 HD13 -0.08 -0.01 -0.32 -0.04 0.88 0.42 1s6iA2 THR 100 H 0.04 0.18 0.08 -0.55 8.28 8.03 1s6iA2 THR 100 HA 0.04 0.12 0.54 -0.75 4.39 4.33 1s6iA2 THR 100 HB 0.02 0.09 0.11 -0.04 4.32 4.49 1s6iA2 THR 100 HG23 0.05 0.02 -0.03 -0.04 1.22 1.21 1s6iA2 LEU 101 H 0.01 0.34 0.22 -0.55 8.37 8.40 1s6iA2 LEU 101 HA -0.01 0.06 0.45 -0.75 4.35 4.10 1s6iA2 LEU 101 HB2 -0.01 -0.00 0.15 -0.04 1.64 1.74 1s6iA2 LEU 101 HB3 0.01 0.30 0.33 -0.04 1.64 2.24 1s6iA2 LEU 101 HG -0.00 -0.29 0.09 -0.04 1.64 1.40 1s6iA2 LEU 101 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 1s6iA2 LEU 101 HD23 0.01 0.04 0.09 -0.04 0.89 0.98 1s6iA2 ASP 102 H -0.01 0.02 -0.51 -0.55 8.40 7.34 1s6iA2 ASP 102 HA -0.03 0.09 0.35 -0.75 4.63 4.27 1s6iA2 ASP 102 HB2 -0.02 -0.10 0.08 -0.04 2.71 2.62 1s6iA2 ASP 102 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.69 1s6iA2 GLU 103 H -0.03 0.16 -0.03 -0.55 8.60 8.15 1s6iA2 GLU 103 HA -0.08 0.07 0.43 -0.75 4.29 3.96 1s6iA2 GLU 103 HB2 -0.03 -0.07 0.08 -0.04 2.09 2.02 1s6iA2 GLU 103 HB3 -0.06 0.24 0.14 -0.04 1.99 2.26 1s6iA2 GLU 103 HG2 -0.04 0.07 0.10 -0.04 2.34 2.44 1s6iA2 GLU 103 HG3 -0.02 -0.10 0.13 -0.04 2.34 2.30 1s6iA2 ILE 104 H -0.06 0.31 -0.45 -0.55 8.25 7.51 1s6iA2 ILE 104 HA -0.14 0.05 0.40 -0.75 4.18 3.73 1s6iA2 ILE 104 HB -0.04 0.03 0.16 -0.04 1.89 1.99 1s6iA2 ILE 104 HG12 -0.01 -0.02 -0.14 -0.04 1.49 1.28 1s6iA2 ILE 104 HG13 -0.02 -0.01 -0.34 -0.04 1.21 0.80 1s6iA2 ILE 104 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.66 1s6iA2 ILE 104 HD13 0.03 0.00 -0.15 -0.04 0.88 0.72 1s6iA2 GLN 105 H -0.08 0.65 0.16 -0.55 8.47 8.65 1s6iA2 GLN 105 HA -0.15 -0.01 0.36 -0.75 4.36 3.81 1s6iA2 GLN 105 HB2 -0.07 0.05 0.05 -0.04 2.15 2.15 1s6iA2 GLN 105 HB3 -0.07 -0.04 -0.01 -0.04 2.02 1.85 1s6iA2 GLN 105 HG2 -0.06 0.10 0.09 -0.04 2.40 2.49 1s6iA2 GLN 105 HG3 -0.05 0.01 0.15 -0.04 2.39 2.46 1s6iA2 GLN 105 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.82 1s6iA2 GLN 105 HE22 -0.03 0.02 -0.11 -0.04 7.69 7.53 1s6iA2 GLN 106 H -0.12 0.44 -0.39 -0.55 8.47 7.85 1s6iA2 GLN 106 HA -0.10 -0.03 0.27 -0.75 4.36 3.75 1s6iA2 GLN 106 HB2 -0.08 0.02 0.10 -0.04 2.15 2.14 1s6iA2 GLN 106 HB3 -0.13 0.06 0.09 -0.04 2.02 2.00 1s6iA2 GLN 106 HG2 -0.06 -0.08 -0.03 -0.04 2.40 2.19 1s6iA2 GLN 106 HG3 -0.10 0.04 -0.24 -0.04 2.39 2.04 1s6iA2 GLN 106 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1s6iA2 GLN 106 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.60 1s6iA2 ALA 107 H -0.29 0.36 -0.42 -0.55 8.40 7.51 1s6iA2 ALA 107 HA -0.43 -0.01 0.39 -0.75 4.34 3.54 1s6iA2 ALA 107 HB3 -0.80 0.02 0.14 -0.04 1.41 0.73 1s6iA2 CYS 108 H -0.46 0.30 -0.06 -0.55 8.50 7.73 1s6iA2 CYS 108 HA -0.80 -0.03 0.41 -0.75 4.58 3.41 1s6iA2 CYS 108 HB2 -0.48 0.07 0.20 -0.04 2.97 2.72 1s6iA2 CYS 108 HB3 -1.28 -0.10 0.10 -0.04 2.97 1.65 1s6iA2 LYS 109 H -0.12 0.51 0.48 -0.55 8.42 8.74 1s6iA2 LYS 109 HA -0.03 0.17 0.71 -0.75 4.32 4.41 1s6iA2 LYS 109 HB2 -0.06 0.28 0.13 -0.04 1.87 2.18 1s6iA2 LYS 109 HB3 -0.00 -0.07 0.19 -0.04 1.79 1.87 1s6iA2 LYS 109 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1s6iA2 LYS 109 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1s6iA2 LYS 109 HD2 0.02 -0.00 -0.10 -0.04 1.69 1.57 1s6iA2 LYS 109 HD3 0.03 -0.04 -0.55 -0.04 1.68 1.08 1s6iA2 LYS 109 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1s6iA2 LYS 109 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1s6iA2 ASP 110 H 0.14 0.17 0.16 -0.55 8.40 8.33 1s6iA2 ASP 110 HA 0.08 0.14 0.50 -0.75 4.63 4.60 1s6iA2 ASP 110 HB2 0.19 0.01 0.06 -0.04 2.71 2.93 1s6iA2 ASP 110 HB3 0.06 0.05 0.14 -0.04 2.70 2.91 1s6iA2 PHE 111 H 0.40 0.04 -0.92 -0.55 8.34 7.32 1s6iA2 PHE 111 HA -0.00 0.16 0.46 -0.75 4.62 4.48 1s6iA2 PHE 111 HB2 -0.06 0.14 -0.10 -0.04 3.15 3.10 1s6iA2 PHE 111 HB3 -0.05 -0.03 0.04 -0.04 3.06 2.98 1s6iA2 PHE 111 HD2 -0.07 -0.12 -0.10 -0.04 7.28 6.95 1s6iA2 PHE 111 HE2 -0.00 0.03 -0.04 -0.04 7.38 7.32 1s6iA2 PHE 111 HZ 0.04 0.04 -0.04 -0.04 7.32 7.32 1s6iA2 GLY 112 H 0.12 0.29 -0.55 -0.55 8.43 7.74 1s6iA2 GLY 112 HA2 0.05 0.07 0.30 -0.51 4.01 3.92 1s6iA2 GLY 112 HA3 0.06 0.04 0.35 -0.51 4.01 3.94 1s6iA2 LEU 113 H 0.06 0.12 -0.20 -0.55 8.37 7.81 1s6iA2 LEU 113 HA 0.03 -0.15 0.29 -0.75 4.35 3.77 1s6iA2 LEU 113 HB2 -0.02 -0.07 0.01 -0.04 1.64 1.52 1s6iA2 LEU 113 HB3 -0.04 0.21 0.15 -0.04 1.64 1.92 1s6iA2 LEU 113 HG -0.00 -0.01 0.10 -0.04 1.64 1.68 1s6iA2 LEU 113 HD13 -0.00 -0.02 -0.22 -0.04 0.93 0.65 1s6iA2 LEU 113 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.71 1s6iA2 ASP 114 H 0.03 -0.03 0.22 -0.55 8.40 8.07 1s6iA2 ASP 114 HA 0.02 0.22 0.51 -0.75 4.63 4.62 1s6iA2 ASP 114 HB2 0.03 -0.18 0.27 -0.04 2.71 2.78 1s6iA2 ASP 114 HB3 0.03 0.39 0.02 -0.04 2.70 3.10 1s6iA2 ASP 115 H 0.03 0.25 0.17 -0.55 8.40 8.30 1s6iA2 ASP 115 HA 0.02 0.15 0.65 -0.75 4.63 4.70 1s6iA2 ASP 115 HB2 0.02 0.06 0.13 -0.04 2.71 2.87 1s6iA2 ASP 115 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 1s6iA2 ILE 116 H 0.05 -0.00 -0.16 -0.55 8.25 7.59 1s6iA2 ILE 116 HA 0.04 0.25 0.72 -0.75 4.18 4.43 1s6iA2 ILE 116 HB 0.06 -0.10 0.14 -0.04 1.89 1.96 1s6iA2 ILE 116 HG12 0.03 -0.13 0.02 -0.04 1.49 1.37 1s6iA2 ILE 116 HG13 0.03 0.08 0.02 -0.04 1.21 1.29 1s6iA2 ILE 116 HG23 0.02 0.03 -0.08 -0.04 0.93 0.87 1s6iA2 ILE 116 HD13 0.02 0.03 -0.06 -0.04 0.88 0.83 1s6iA2 HIS 117 H 0.15 0.07 0.04 -0.55 8.41 8.12 1s6iA2 HIS 117 HA 0.03 0.27 0.72 -0.75 4.63 4.90 1s6iA2 HIS 117 HB2 0.04 0.06 0.05 -0.04 3.26 3.37 1s6iA2 HIS 117 HB3 0.06 -0.08 0.15 -0.04 3.20 3.29 1s6iA2 HIS 117 HD2 0.05 -0.04 -0.08 -0.04 6.97 6.86 1s6iA2 HIS 117 HE1 0.08 0.04 -0.04 -0.04 7.75 7.78 1s6iA2 ILE 118 H 0.07 0.13 0.09 -0.55 8.25 7.99 1s6iA2 ILE 118 HA -0.12 0.12 0.35 -0.75 4.18 3.78 1s6iA2 ILE 118 HB -0.01 -0.27 0.21 -0.04 1.89 1.78 1s6iA2 ILE 118 HG12 -0.05 0.14 0.06 -0.04 1.49 1.61 1s6iA2 ILE 118 HG13 -0.14 0.04 0.05 -0.04 1.21 1.11 1s6iA2 ILE 118 HG23 -0.08 0.06 0.03 -0.04 0.93 0.89 1s6iA2 ILE 118 HD13 0.02 0.00 -0.03 -0.04 0.88 0.82 1s6iA2 ASP 119 H 0.05 -0.06 -0.83 -0.55 8.40 7.01 1s6iA2 ASP 119 HA 0.01 0.12 0.58 -0.75 4.63 4.58 1s6iA2 ASP 119 HB2 0.02 0.20 0.30 -0.04 2.71 3.18 1s6iA2 ASP 119 HB3 0.03 0.15 -0.14 -0.04 2.70 2.70 1s6iA2 ASP 120 H 0.06 0.25 -0.27 -0.55 8.40 7.89 1s6iA2 ASP 120 HA 0.04 0.03 0.37 -0.75 4.63 4.32 1s6iA2 ASP 120 HB2 0.09 0.15 0.14 -0.04 2.71 3.04 1s6iA2 ASP 120 HB3 0.05 -0.02 0.08 -0.04 2.70 2.77 1s6iA2 MET 121 H 0.06 0.17 -1.05 -0.55 8.47 7.11 1s6iA2 MET 121 HA 0.07 0.06 0.30 -0.75 4.52 4.21 1s6iA2 MET 121 HB2 -0.02 0.12 0.06 -0.04 2.15 2.26 1s6iA2 MET 121 HB3 -0.02 0.28 0.01 -0.04 2.03 2.25 1s6iA2 MET 121 HG2 0.01 -0.05 -0.10 -0.04 2.63 2.45 1s6iA2 MET 121 HG3 -0.01 0.02 -0.07 -0.04 2.56 2.46 1s6iA2 MET 121 HE3 -0.11 0.04 -0.10 -0.04 2.10 1.90 1s6iA2 ILE 122 H 0.02 0.59 -0.24 -0.55 8.25 8.07 1s6iA2 ILE 122 HA 0.02 -0.01 0.37 -0.75 4.18 3.81 1s6iA2 ILE 122 HB 0.02 0.08 0.18 -0.04 1.89 2.13 1s6iA2 ILE 122 HG12 -0.01 -0.12 0.19 -0.04 1.49 1.51 1s6iA2 ILE 122 HG13 0.00 0.23 0.34 -0.04 1.21 1.74 1s6iA2 ILE 122 HG23 0.01 0.01 0.18 -0.04 0.93 1.09 1s6iA2 ILE 122 HD13 0.00 -0.03 0.11 -0.04 0.88 0.92 1s6iA2 LYS 123 H 0.03 0.26 -0.34 -0.55 8.42 7.81 1s6iA2 LYS 123 HA 0.02 0.03 0.62 -0.75 4.32 4.24 1s6iA2 LYS 123 HB2 0.03 0.11 0.12 -0.04 1.87 2.09 1s6iA2 LYS 123 HB3 0.02 0.03 0.10 -0.04 1.79 1.90 1s6iA2 LYS 123 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.38 1s6iA2 LYS 123 HG3 0.02 0.01 0.03 -0.04 1.46 1.47 1s6iA2 LYS 123 HD2 0.02 0.00 -0.00 -0.04 1.69 1.66 1s6iA2 LYS 123 HD3 0.02 0.06 0.06 -0.04 1.68 1.77 1s6iA2 LYS 123 HE2 0.02 0.09 -0.13 -0.04 2.99 2.92 1s6iA2 LYS 123 HE3 0.02 -0.03 -0.29 -0.04 2.99 2.66 1s6iA2 GLU 124 H 0.04 0.04 -0.58 -0.55 8.60 7.56 1s6iA2 GLU 124 HA 0.04 0.09 0.50 -0.75 4.29 4.17 1s6iA2 GLU 124 HB2 0.08 0.01 -0.09 -0.04 2.09 2.05 1s6iA2 GLU 124 HB3 0.07 0.00 0.20 -0.04 1.99 2.22 1s6iA2 GLU 124 HG2 0.11 -0.07 -0.06 -0.04 2.34 2.28 1s6iA2 GLU 124 HG3 0.06 0.02 -0.15 -0.04 2.34 2.23 1s6iA2 ILE 125 H 0.04 0.39 -0.22 -0.55 8.25 7.92 1s6iA2 ILE 125 HA 0.04 0.22 0.77 -0.75 4.18 4.46 1s6iA2 ILE 125 HB 0.08 -0.01 -0.11 -0.04 1.89 1.80 1s6iA2 ILE 125 HG12 0.09 0.06 -0.16 -0.04 1.49 1.44 1s6iA2 ILE 125 HG13 0.07 0.21 -0.11 -0.04 1.21 1.34 1s6iA2 ILE 125 HG23 0.15 -0.04 -0.01 -0.04 0.93 0.99 1s6iA2 ILE 125 HD13 0.14 -0.04 -0.13 -0.04 0.88 0.81 1s6iA2 ASP 126 H 0.03 0.15 -0.41 -0.55 8.40 7.62 1s6iA2 ASP 126 HA 0.03 -0.07 0.60 -0.75 4.63 4.43 1s6iA2 ASP 126 HB2 0.03 0.25 0.30 -0.04 2.71 3.24 1s6iA2 ASP 126 HB3 0.02 0.18 0.30 -0.04 2.70 3.16 1s6iA2 GLN 127 H 0.01 0.37 0.33 -0.55 8.47 8.64 1s6iA2 GLN 127 HA 0.00 0.34 0.63 -0.75 4.36 4.58 1s6iA2 GLN 127 HB2 -0.01 -0.30 0.12 -0.04 2.15 1.92 1s6iA2 GLN 127 HB3 -0.01 0.13 0.11 -0.04 2.02 2.22 1s6iA2 GLN 127 HG2 -0.02 -0.03 0.08 -0.04 2.40 2.40 1s6iA2 GLN 127 HG3 0.01 0.17 -0.12 -0.04 2.39 2.41 1s6iA2 GLN 127 HE21 0.04 -0.31 0.07 -0.04 6.97 6.73 1s6iA2 GLN 127 HE22 0.02 0.09 0.08 -0.04 7.69 7.84 1s6iA2 ASP 128 H 0.00 -0.08 -0.05 -0.55 8.40 7.73 1s6iA2 ASP 128 HA -0.00 0.31 1.08 -0.75 4.63 5.26 1s6iA2 ASP 128 HB2 -0.01 -0.08 0.06 -0.04 2.71 2.64 1s6iA2 ASP 128 HB3 -0.01 0.08 0.02 -0.04 2.70 2.75 1s6iA2 ASN 129 H 0.01 -0.13 0.03 -0.55 8.53 7.91 1s6iA2 ASN 129 HA 0.02 0.23 0.39 -0.75 4.76 4.63 1s6iA2 ASN 129 HB2 0.03 0.05 -0.02 -0.04 2.88 2.89 1s6iA2 ASN 129 HB3 0.02 0.40 0.17 -0.04 2.79 3.33 1s6iA2 ASN 129 HD21 0.05 0.16 -0.01 -0.04 7.03 7.18 1s6iA2 ASN 129 HD22 0.07 0.01 -0.03 -0.04 7.74 7.76 1s6iA2 ASP 130 H 0.04 0.11 0.08 -0.55 8.40 8.08 1s6iA2 ASP 130 HA 0.03 0.17 0.40 -0.75 4.63 4.47 1s6iA2 ASP 130 HB2 0.05 0.07 0.07 -0.04 2.71 2.86 1s6iA2 ASP 130 HB3 0.06 -0.11 0.01 -0.04 2.70 2.61 1s6iA2 GLY 131 H 0.03 -0.08 -0.17 -0.55 8.43 7.67 1s6iA2 GLY 131 HA2 0.03 0.31 0.32 -0.51 4.01 4.16 1s6iA2 GLY 131 HA3 0.02 0.18 0.81 -0.51 4.01 4.51 1s6iA2 GLN 132 H 0.03 -0.06 0.15 -0.55 8.47 8.04 1s6iA2 GLN 132 HA 0.03 0.25 0.83 -0.75 4.36 4.72 1s6iA2 GLN 132 HB2 0.08 0.04 -0.32 -0.04 2.15 1.90 1s6iA2 GLN 132 HB3 0.06 -0.05 -0.22 -0.04 2.02 1.77 1s6iA2 GLN 132 HG2 0.07 -0.06 -0.14 -0.04 2.40 2.23 1s6iA2 GLN 132 HG3 0.04 -0.05 -0.21 -0.04 2.39 2.13 1s6iA2 GLN 132 HE21 -0.05 -0.07 -0.35 -0.04 6.97 6.46 1s6iA2 GLN 132 HE22 0.01 0.05 -0.16 -0.04 7.69 7.55 1s6iA2 ILE 133 H 0.05 0.78 0.31 -0.55 8.25 8.83 1s6iA2 ILE 133 HA 0.05 0.14 1.06 -0.75 4.18 4.67 1s6iA2 ILE 133 HB 0.04 -0.01 0.02 -0.04 1.89 1.91 1s6iA2 ILE 133 HG12 0.13 0.15 -0.23 -0.04 1.49 1.50 1s6iA2 ILE 133 HG13 0.07 -0.07 -0.38 -0.04 1.21 0.79 1s6iA2 ILE 133 HG23 0.25 -0.00 -0.09 -0.04 0.93 1.06 1s6iA2 ILE 133 HD13 0.24 0.02 -0.12 -0.04 0.88 0.98 1s6iA2 ASP 134 H -0.01 0.13 0.25 -0.55 8.40 8.21 1s6iA2 ASP 134 HA -0.01 0.35 1.08 -0.75 4.63 5.29 1s6iA2 ASP 134 HB2 -0.57 0.01 0.13 -0.04 2.71 2.24 1s6iA2 ASP 134 HB3 -0.19 -0.09 0.22 -0.04 2.70 2.60 1s6iA2 TYR 135 H 0.21 0.67 0.30 -0.55 8.29 8.92 1s6iA2 TYR 135 HA -0.23 0.05 0.31 -0.75 4.56 3.93 1s6iA2 TYR 135 HB2 -0.87 0.05 0.17 -0.04 3.06 2.36 1s6iA2 TYR 135 HB3 -0.18 -0.03 0.21 -0.04 2.98 2.94 1s6iA2 TYR 135 HD2 -0.61 -0.03 -0.00 -0.04 7.15 6.46 1s6iA2 TYR 135 HE2 -0.19 -0.00 -0.05 -0.04 6.85 6.57 1s6iA2 GLY 136 H -0.11 0.01 -0.23 -0.55 8.43 7.56 1s6iA2 GLY 136 HA2 -0.46 0.09 0.43 -0.51 4.01 3.56 1s6iA2 GLY 136 HA3 -0.19 0.23 0.27 -0.51 4.01 3.81 1s6iA2 GLU 137 H -0.09 -0.05 -0.04 -0.55 8.60 7.88 1s6iA2 GLU 137 HA -0.05 -0.11 0.51 -0.75 4.29 3.88 1s6iA2 GLU 137 HB2 0.04 -0.08 0.35 -0.04 2.09 2.36 1s6iA2 GLU 137 HB3 0.01 0.15 0.21 -0.04 1.99 2.33 1s6iA2 GLU 137 HG2 -0.06 -0.01 -0.07 -0.04 2.34 2.16 1s6iA2 GLU 137 HG3 -0.08 -0.03 0.24 -0.04 2.34 2.43 1s6iA2 PHE 138 H 0.14 0.54 -0.04 -0.55 8.34 8.42 1s6iA2 PHE 138 HA -0.04 0.07 0.32 -0.75 4.62 4.21 1s6iA2 PHE 138 HB2 0.03 -0.06 -0.12 -0.04 3.15 2.96 1s6iA2 PHE 138 HB3 -0.04 0.07 -0.16 -0.04 3.06 2.89 1s6iA2 PHE 138 HD2 -0.04 -0.01 -0.08 -0.04 7.28 7.11 1s6iA2 PHE 138 HE2 -0.22 0.02 -0.04 -0.04 7.38 7.10 1s6iA2 PHE 138 HZ -0.41 0.04 -0.05 -0.04 7.32 6.86 1s6iA2 ALA 139 H -0.12 0.26 -0.70 -0.55 8.40 7.29 1s6iA2 ALA 139 HA -0.19 0.03 0.49 -0.75 4.34 3.91 1s6iA2 ALA 139 HB3 -0.38 0.09 0.14 -0.04 1.41 1.21 1s6iA2 ALA 140 H -0.14 0.45 -0.11 -0.55 8.40 8.05 1s6iA2 ALA 140 HA -0.11 0.10 0.69 -0.75 4.34 4.27 1s6iA2 ALA 140 HB3 -0.09 -0.02 0.05 -0.04 1.41 1.32 1s6iA2 MET 141 H -0.11 0.64 0.18 -0.55 8.47 8.64 1s6iA2 MET 141 HA -0.08 0.14 0.23 -0.75 4.52 4.06 1s6iA2 MET 141 HB2 -0.06 0.07 0.10 -0.04 2.15 2.21 1s6iA2 MET 141 HB3 -0.04 -0.09 0.12 -0.04 2.03 1.98 1s6iA2 MET 141 HG2 0.03 -0.13 -0.10 -0.04 2.63 2.39 1s6iA2 MET 141 HG3 -0.18 0.07 0.10 -0.04 2.56 2.51 1s6iA2 MET 141 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.00 1s6iA2 MET 142 H -0.23 -0.09 -1.05 -0.55 8.47 6.56 1s6iA2 MET 142 HA -0.19 0.20 0.83 -0.75 4.52 4.61 1s6iA2 MET 142 HB2 -0.60 -0.05 -0.06 -0.04 2.15 1.40 1s6iA2 MET 142 HB3 -0.34 0.04 -0.01 -0.04 2.03 1.68 1s6iA2 MET 142 HG2 -0.16 0.01 -0.15 -0.04 2.63 2.29 1s6iA2 MET 142 HG3 -0.20 0.01 0.02 -0.04 2.56 2.35 1s6iA2 MET 142 HE3 -0.15 -0.00 -0.08 -0.04 2.10 1.82 1s6iA2 ARG 143 H -0.15 0.01 -0.24 -0.55 8.46 7.53 1s6iA2 ARG 143 HA -0.09 -0.02 0.48 -0.75 4.34 3.96 1s6iA2 ARG 143 HB2 -0.11 0.27 0.31 -0.04 1.90 2.33 1s6iA2 ARG 143 HB3 -0.09 -0.10 0.28 -0.04 1.80 1.84 1s6iA2 ARG 143 HG2 -0.07 -0.06 0.02 -0.04 1.67 1.52 1s6iA2 ARG 143 HG3 -0.06 -0.01 -0.16 -0.04 1.67 1.41 1s6iA2 ARG 143 HD2 -0.05 -0.05 0.02 -0.04 3.22 3.10 1s6iA2 ARG 143 HD3 -0.06 0.03 0.09 -0.04 3.22 3.24 1s6iA2 LYS 144 H -0.08 0.37 -0.02 -0.55 8.42 8.14 1s6iA2 LYS 144 HA -0.05 0.22 0.76 -0.75 4.32 4.49 1s6iA2 LYS 144 HB2 -0.05 0.04 0.03 -0.04 1.87 1.85 1s6iA2 LYS 144 HB3 -0.04 -0.17 0.19 -0.04 1.79 1.74 1s6iA2 LYS 144 HG2 -0.04 0.08 -0.09 -0.04 1.46 1.38 1s6iA2 LYS 144 HG3 -0.05 -0.07 -0.30 -0.04 1.46 0.99 1s6iA2 LYS 144 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 1s6iA2 LYS 144 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1s6iA2 LYS 144 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1s6iA2 LYS 144 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.84 1s6iA2 ARG 145 H -0.03 0.09 0.10 -0.55 8.46 8.07 1s6iA2 ARG 145 HA -0.03 0.16 0.48 -0.75 4.34 4.20 1s6iA2 ARG 145 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.91 1s6iA2 ARG 145 HB3 -0.02 0.02 -0.04 -0.04 1.80 1.72 1s6iA2 ARG 145 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.60 1s6iA2 ARG 145 HG3 -0.02 0.05 0.01 -0.04 1.67 1.67 1s6iA2 ARG 145 HD2 -0.02 -0.02 0.05 -0.04 3.22 3.19 1s6iA2 ARG 145 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.16 1s6iA2 LYS 146 H -0.04 0.14 -0.06 -0.55 8.42 7.91 1s6iA2 LYS 146 HA -0.04 0.04 0.16 -0.75 4.32 3.73 1s6iA2 LYS 146 HB2 -0.02 0.30 -0.09 -0.04 1.87 2.02 1s6iA2 LYS 146 HB3 -0.02 -0.05 -0.33 -0.04 1.79 1.35 1s6iA2 LYS 146 HG2 -0.02 -0.05 -0.32 -0.04 1.46 1.02 1s6iA2 LYS 146 HG3 -0.02 -0.17 0.04 -0.04 1.46 1.26 1s6iA2 LYS 146 HD2 -0.01 0.15 -0.12 -0.04 1.69 1.67 1s6iA2 LYS 146 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.60 1s6iA2 LYS 146 HE2 -0.01 0.05 -0.10 -0.04 2.99 2.88 1s6iA2 LYS 146 HE3 -0.01 -0.04 -0.20 -0.04 2.99 2.70 1s6iA2 GLY 147 H -0.04 0.04 0.01 -0.55 8.43 7.89 1s6iA2 GLY 147 HA2 -0.05 0.05 0.41 -0.51 4.01 3.92 1s6iA2 GLY 147 HA3 -0.04 0.03 0.24 -0.51 4.01 3.73 1s6iA2 ASN 148 H -0.02 0.22 0.03 -0.55 8.53 8.21 1s6iA2 ASN 148 HA -0.02 0.09 0.59 -0.75 4.76 4.67 1s6iA2 ASN 148 HB2 -0.02 0.08 -0.09 -0.04 2.88 2.80 1s6iA2 ASN 148 HB3 -0.02 0.23 0.11 -0.04 2.79 3.07 1s6iA2 ASN 148 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.92 1s6iA2 ASN 148 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 1s6iA2 GLY 149 H -0.01 0.13 0.06 -0.55 8.43 8.07 1s6iA2 GLY 149 HA2 -0.01 0.07 0.27 -0.51 4.01 3.84 1s6iA2 GLY 149 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 1s6iA2 GLY 150 H -0.01 -0.00 -0.11 -0.55 8.43 7.77 1s6iA2 GLY 150 HA2 -0.00 0.04 0.38 -0.51 4.01 3.92 1s6iA2 GLY 150 HA3 -0.00 -0.05 0.30 -0.51 4.01 3.74 1s6iA2 ILE 151 H -0.01 0.02 -0.07 -0.55 8.25 7.64 1s6iA2 ILE 151 HA -0.01 0.45 1.04 -0.75 4.18 4.91 1s6iA2 ILE 151 HB -0.01 -0.04 -0.03 -0.04 1.89 1.77 1s6iA2 ILE 151 HG12 0.00 -0.08 -0.04 -0.04 1.49 1.33 1s6iA2 ILE 151 HG13 -0.00 0.22 0.06 -0.04 1.21 1.45 1s6iA2 ILE 151 HG23 -0.01 -0.05 -0.23 -0.04 0.93 0.60 1s6iA2 ILE 151 HD13 -0.00 -0.06 -0.29 -0.04 0.88 0.49 1s6iA2 GLY 152 H -0.02 0.34 -0.07 -0.55 8.43 8.15 1s6iA2 GLY 152 HA2 -0.03 -0.09 0.53 -0.51 4.01 3.91 1s6iA2 GLY 152 HA3 -0.03 -0.11 0.39 -0.51 4.01 3.75 1s6iA2 ARG 153 H -0.05 0.05 -0.04 -0.55 8.46 7.87 1s6iA2 ARG 153 HA -0.06 0.36 0.86 -0.75 4.34 4.75 1s6iA2 ARG 153 HB2 -0.09 0.06 -0.14 -0.04 1.90 1.69 1s6iA2 ARG 153 HB3 -0.11 0.07 -0.40 -0.04 1.80 1.31 1s6iA2 ARG 153 HG2 -0.16 0.06 0.01 -0.04 1.67 1.54 1s6iA2 ARG 153 HG3 -0.12 -0.12 -0.16 -0.04 1.67 1.22 1s6iA2 ARG 153 HD2 -0.07 0.04 -0.01 -0.04 3.22 3.14 1s6iA2 ARG 153 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.06 1s6iA2 ARG 154 H -0.04 0.34 -0.10 -0.55 8.46 8.10 1s6iA2 ARG 154 HA -0.10 -0.02 0.71 -0.75 4.34 4.18 1s6iA2 ARG 154 HB2 -0.04 0.00 -0.03 -0.04 1.90 1.79 1s6iA2 ARG 154 HB3 -0.02 0.12 -0.06 -0.04 1.80 1.80 1s6iA2 ARG 154 HG2 -0.02 -0.50 -0.12 -0.04 1.67 0.98 1s6iA2 ARG 154 HG3 -0.10 -0.03 0.02 -0.04 1.67 1.52 1s6iA2 ARG 154 HD2 0.02 0.16 -0.37 -0.04 3.22 2.99 1s6iA2 ARG 154 HD3 0.05 0.05 -0.10 -0.04 3.22 3.18 1s6iA2 THR 155 H -0.10 0.10 0.17 -0.55 8.28 7.90 1s6iA2 THR 155 HA 0.02 0.16 0.43 -0.75 4.39 4.24 1s6iA2 THR 155 HB 0.08 0.00 0.08 -0.04 4.32 4.44 1s6iA2 THR 155 HG23 0.11 0.03 0.06 -0.04 1.22 1.38 1s6iA2 MET 156 H 0.02 -0.05 -0.43 -0.55 8.47 7.46 1s6iA2 MET 156 HA 0.04 0.25 0.78 -0.75 4.52 4.83 1s6iA2 MET 156 HB2 0.06 0.04 0.13 -0.04 2.15 2.33 1s6iA2 MET 156 HB3 0.09 0.05 -0.11 -0.04 2.03 2.02 1s6iA2 MET 156 HG2 0.13 -0.14 -0.03 -0.04 2.63 2.55 1s6iA2 MET 156 HG3 0.07 0.04 0.03 -0.04 2.56 2.67 1s6iA2 MET 156 HE3 0.17 -0.01 -0.03 -0.04 2.10 2.19 1s6iA2 ARG 157 H 0.01 0.39 -0.30 -0.55 8.46 8.01 1s6iA2 ARG 157 HA 0.01 0.05 0.57 -0.75 4.34 4.22 1s6iA2 ARG 157 HB2 0.01 0.10 -0.21 -0.04 1.90 1.76 1s6iA2 ARG 157 HB3 -0.01 -0.14 -0.03 -0.04 1.80 1.58 1s6iA2 ARG 157 HG2 -0.00 -0.00 -0.09 -0.04 1.67 1.53 1s6iA2 ARG 157 HG3 -0.00 0.06 -0.32 -0.04 1.67 1.36 1s6iA2 ARG 157 HD2 0.00 0.05 -0.11 -0.04 3.22 3.12 1s6iA2 ARG 157 HD3 0.01 -0.19 -0.02 -0.04 3.22 2.98 1s6iA2 LYS 158 H 0.01 -0.06 0.09 -0.55 8.42 7.91 1s6iA2 LYS 158 HA -0.00 0.17 0.52 -0.75 4.32 4.25 1s6iA2 LYS 158 HB2 -0.00 0.05 0.01 -0.04 1.87 1.89 1s6iA2 LYS 158 HB3 -0.00 0.18 -0.09 -0.04 1.79 1.83 1s6iA2 LYS 158 HG2 0.01 -0.12 -0.18 -0.04 1.46 1.13 1s6iA2 LYS 158 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.37 1s6iA2 LYS 158 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.58 1s6iA2 LYS 158 HD3 0.00 0.04 -0.07 -0.04 1.68 1.61 1s6iA2 LYS 158 HE2 0.01 -0.04 -0.13 -0.04 2.99 2.79 1s6iA2 LYS 158 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 1s6iA2 THR 159 H 0.01 -0.15 0.20 -0.55 8.28 7.79 1s6iA2 THR 159 HA 0.00 0.21 0.63 -0.75 4.39 4.47 1s6iA2 THR 159 HB 0.00 0.11 -0.15 -0.04 4.32 4.24 1s6iA2 THR 159 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 1s6iA2 LEU 160 H 0.01 -0.34 0.16 -0.55 8.37 7.65 1s6iA2 LEU 160 HA 0.01 0.13 0.53 -0.75 4.35 4.26 1s6iA2 LEU 160 HB2 0.02 0.05 0.03 -0.04 1.64 1.69 1s6iA2 LEU 160 HB3 0.01 0.04 0.13 -0.04 1.64 1.78 1s6iA2 LEU 160 HG 0.01 -0.19 0.02 -0.04 1.64 1.43 1s6iA2 LEU 160 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1s6iA2 LEU 160 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 1s6iA2 ASN 161 H 0.01 0.08 0.16 -0.55 8.53 8.23 1s6iA2 ASN 161 HA 0.01 0.06 0.44 -0.75 4.76 4.51 1s6iA2 ASN 161 HB2 0.01 0.07 0.13 -0.04 2.88 3.05 1s6iA2 ASN 161 HB3 0.01 -0.08 0.07 -0.04 2.79 2.74 1s6iA2 ASN 161 HD21 0.01 0.03 0.03 -0.04 7.03 7.05 1s6iA2 ASN 161 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1s6iA2 LEU 162 H 0.01 0.13 0.18 -0.55 8.37 8.14 1s6iA2 LEU 162 HA 0.01 0.13 0.46 -0.75 4.35 4.19 1s6iA2 LEU 162 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 1s6iA2 LEU 162 HB3 0.01 0.02 0.12 -0.04 1.64 1.74 1s6iA2 LEU 162 HG 0.01 0.02 0.00 -0.04 1.64 1.62 1s6iA2 LEU 162 HD13 0.01 0.03 0.02 -0.04 0.93 0.94 1s6iA2 LEU 162 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 1s6iA2 ARG 163 H 0.01 -0.10 -0.49 -0.55 8.46 7.33 1s6iA2 ARG 163 HA 0.01 0.18 0.73 -0.75 4.34 4.51 1s6iA2 ARG 163 HB2 0.01 -0.03 -0.06 -0.04 1.90 1.78 1s6iA2 ARG 163 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 1s6iA2 ARG 163 HG2 0.01 -0.11 -0.07 -0.04 1.67 1.46 1s6iA2 ARG 163 HG3 0.01 0.03 -0.02 -0.04 1.67 1.64 1s6iA2 ARG 163 HD2 0.01 0.09 -0.19 -0.04 3.22 3.09 1s6iA2 ARG 163 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 1s6iA2 ASP 164 H 0.01 0.13 0.13 -0.55 8.40 8.12 1s6iA2 ASP 164 HA 0.02 0.17 0.84 -0.75 4.63 4.90 1s6iA2 ASP 164 HB2 0.02 0.02 0.01 -0.04 2.71 2.71 1s6iA2 ASP 164 HB3 0.01 -0.02 0.08 -0.04 2.70 2.72 1s6iA2 ALA 165 H 0.01 0.16 0.15 -0.55 8.40 8.18 1s6iA2 ALA 165 HA 0.01 0.17 0.82 -0.75 4.34 4.58 1s6iA2 ALA 165 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1s6iA2 LEU 166 H 0.01 0.14 0.14 -0.55 8.37 8.11 1s6iA2 LEU 166 HA 0.01 0.16 0.56 -0.75 4.35 4.33 1s6iA2 LEU 166 HB2 0.01 -0.03 0.02 -0.04 1.64 1.59 1s6iA2 LEU 166 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 1s6iA2 LEU 166 HG 0.00 0.04 -0.03 -0.04 1.64 1.61 1s6iA2 LEU 166 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 1s6iA2 LEU 166 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1s6iA2 GLY 167 H 0.01 0.04 -0.10 -0.55 8.43 7.83 1s6iA2 GLY 167 HA2 0.01 0.05 0.19 -0.51 4.01 3.74 1s6iA2 GLY 167 HA3 0.00 0.18 0.82 -0.51 4.01 4.50 1s6iA2 LEU 168 H 0.00 0.21 0.06 -0.55 8.37 8.09 1s6iA2 LEU 168 HA 0.01 0.13 0.84 -0.75 4.35 4.57 1s6iA2 LEU 168 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 1s6iA2 LEU 168 HB3 0.00 -0.01 0.15 -0.04 1.64 1.74 1s6iA2 LEU 168 HG 0.00 0.12 -0.25 -0.04 1.64 1.47 1s6iA2 LEU 168 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1s6iA2 LEU 168 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1s6iA2 VAL 169 H 0.01 0.16 0.14 -0.55 8.24 7.99 1s6iA2 VAL 169 HA 0.00 0.06 0.46 -0.75 4.13 3.90 1s6iA2 VAL 169 HB 0.01 0.06 0.01 -0.04 2.12 2.16 1s6iA2 VAL 169 HG13 0.01 0.00 -0.01 -0.04 0.97 0.92 1s6iA2 VAL 169 HG23 0.01 -0.00 0.03 -0.04 0.95 0.94 1s6iA2 ASP 170 H 0.00 0.21 0.21 -0.55 8.40 8.27 1s6iA2 ASP 170 HA 0.00 0.17 0.82 -0.75 4.63 4.87 1s6iA2 ASP 170 HB2 0.00 -0.12 0.07 -0.04 2.71 2.62 1s6iA2 ASP 170 HB3 0.00 0.10 -0.14 -0.04 2.70 2.62 1s6iA2 ASN 171 H -0.00 0.08 0.18 -0.55 8.53 8.24 1s6iA2 ASN 171 HA -0.00 0.21 0.89 -0.75 4.76 5.11 1s6iA2 ASN 171 HB2 -0.00 0.03 0.13 -0.04 2.88 3.00 1s6iA2 ASN 171 HB3 -0.01 0.03 0.02 -0.04 2.79 2.80 1s6iA2 ASN 171 HD21 -0.00 0.02 0.03 -0.04 7.03 7.03 1s6iA2 ASN 171 HD22 -0.00 0.02 -0.05 -0.04 7.74 7.67 1s6iA2 GLY 172 H -0.00 -0.02 0.17 -0.55 8.43 8.03 1s6iA2 GLY 172 HA2 -0.00 0.01 0.31 -0.51 4.01 3.81 1s6iA2 GLY 172 HA3 -0.00 0.23 0.90 -0.51 4.01 4.63 1s6iA2 SER 173 H -0.00 -0.15 0.22 -0.55 8.46 7.97 1s6iA2 SER 173 HA -0.00 0.21 0.63 -0.75 4.49 4.57 1s6iA2 SER 173 HB2 -0.00 -0.05 0.00 -0.04 3.95 3.86 1s6iA2 SER 173 HB3 -0.00 0.05 0.03 -0.04 3.93 3.97 1s6iA2 ASN 174 H -0.00 -0.08 0.21 -0.55 8.53 8.11 1s6iA2 ASN 174 HA -0.00 0.25 0.78 -0.75 4.76 5.03 1s6iA2 ASN 174 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.90 1s6iA2 ASN 174 HB3 -0.00 0.05 0.11 -0.04 2.79 2.91 1s6iA2 ASN 174 HD21 -0.00 0.02 0.03 -0.04 7.03 7.04 1s6iA2 ASN 174 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 1s6iA2 GLN 175 H -0.00 -0.16 -0.02 -0.55 8.47 7.75 1s6iA2 GLN 175 HA -0.00 0.18 0.83 -0.75 4.36 4.61 1s6iA2 GLN 175 HB2 -0.00 0.01 0.19 -0.04 2.15 2.31 1s6iA2 GLN 175 HB3 -0.00 0.10 0.02 -0.04 2.02 2.11 1s6iA2 GLN 175 HG2 0.00 0.05 0.01 -0.04 2.40 2.42 1s6iA2 GLN 175 HG3 0.00 0.07 -0.07 -0.04 2.39 2.35 1s6iA2 GLN 175 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.92 1s6iA2 GLN 175 HE22 0.00 0.09 -0.03 -0.04 7.69 7.71 1s6iA2 VAL 176 H -0.00 0.21 0.05 -0.55 8.24 7.94 1s6iA2 VAL 176 HA -0.01 0.05 0.34 -0.75 4.13 3.75 1s6iA2 VAL 176 HB -0.00 0.04 0.03 -0.04 2.12 2.14 1s6iA2 VAL 176 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.94 1s6iA2 VAL 176 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 1s6iA2 ILE 177 H -0.02 0.15 0.13 -0.55 8.25 7.97 1s6iA2 ILE 177 HA -0.02 0.17 0.92 -0.75 4.18 4.50 1s6iA2 ILE 177 HB -0.02 0.11 -0.03 -0.04 1.89 1.90 1s6iA2 ILE 177 HG12 -0.10 -0.01 -0.48 -0.04 1.49 0.86 1s6iA2 ILE 177 HG13 -0.04 0.01 -0.02 -0.04 1.21 1.12 1s6iA2 ILE 177 HG23 -0.04 -0.01 0.06 -0.04 0.93 0.90 1s6iA2 ILE 177 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.72 1s6iA2 GLU 178 H -0.02 0.18 0.09 -0.55 8.60 8.31 1s6iA2 GLU 178 HA -0.02 0.04 0.57 -0.75 4.29 4.13 1s6iA2 GLU 178 HB2 0.03 -0.01 0.17 -0.04 2.09 2.24 1s6iA2 GLU 178 HB3 0.03 0.09 0.04 -0.04 1.99 2.11 1s6iA2 GLU 178 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1s6iA2 GLU 178 HG3 0.01 -0.00 0.01 -0.04 2.34 2.31 1s6iA2 GLY 179 H -0.06 0.15 0.24 -0.55 8.43 8.21 1s6iA2 GLY 179 HA2 -0.34 0.08 0.48 -0.51 4.01 3.73 1s6iA2 GLY 179 HA3 -0.10 -0.02 0.36 -0.51 4.01 3.73 1s6iA2 TYR 180 H -0.20 -0.13 0.23 -0.55 8.29 7.64 1s6iA2 TYR 180 HA 0.05 0.13 0.44 -0.75 4.56 4.43 1s6iA2 TYR 180 HB2 0.05 0.01 0.17 -0.04 3.06 3.25 1s6iA2 TYR 180 HB3 0.04 0.18 -0.04 -0.04 2.98 3.12 1s6iA2 TYR 180 HD2 0.07 0.04 -0.33 -0.04 7.15 6.88 1s6iA2 TYR 180 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 1s6iA2 PHE 181 H 0.14 -0.34 0.25 -0.55 8.34 7.84 1s6iA2 PHE 181 HA 0.11 0.27 0.75 -0.75 4.62 4.99 1s6iA2 PHE 181 HB2 0.27 0.09 -0.14 -0.04 3.15 3.33 1s6iA2 PHE 181 HB3 0.07 -0.06 -0.01 -0.04 3.06 3.02 1s6iA2 PHE 181 HD2 0.06 0.02 0.05 -0.04 7.28 7.36 1s6iA2 PHE 181 HE2 0.03 0.01 0.02 -0.04 7.38 7.40 1s6iA2 PHE 181 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 1s6iA2 LYS 182 H 0.03 -0.27 0.11 -0.55 8.42 7.74 1s6iA2 LYS 182 HA -0.06 0.04 0.20 -0.75 4.32 3.75 1s6iA2 LYS 182 HB2 -0.17 0.26 -0.13 -0.04 1.87 1.79 1s6iA2 LYS 182 HB3 -0.10 0.03 0.06 -0.04 1.79 1.74 1s6iA2 LYS 182 HG2 -0.01 -0.09 -0.26 -0.04 1.46 1.06 1s6iA2 LYS 182 HG3 -0.04 0.06 -0.11 -0.04 1.46 1.33 1s6iA2 LYS 182 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.65 1s6iA2 LYS 182 HD3 -0.03 -0.07 0.01 -0.04 1.68 1.55 1s6iA2 LYS 182 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.92 1s6iA2 LYS 182 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93