============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 9 0.900 -3.202 13.687 52.478 -99.200 -91.000 HIS 18 0.900 -10.074 9.766 54.833 -99.200 -91.000 PHE 19 1.000 -11.349 12.110 47.452 -99.200 -91.000 TRP 24 1.040 -21.808 27.846 49.790 -99.200 -91.000 TRP6 24 1.020 -20.093 26.474 48.929 -99.200 -91.000 PHE 32 1.000 -20.195 24.818 56.729 -99.200 -91.000 HIS 40 0.900 -13.420 -0.191 51.559 -99.200 -91.000 TRP 43 1.040 -18.229 8.676 58.829 -99.200 -91.000 TRP6 43 1.020 -16.508 7.886 57.379 -99.200 -91.000 TYR 66 0.840 -15.085 31.184 62.300 -99.200 -91.000 TYR 84 0.840 -6.286 26.786 56.766 -99.200 -91.000 PHE 86 1.000 -8.547 20.064 56.735 -99.200 -91.000 PHE 88 1.000 -14.947 11.754 61.188 -99.200 -91.000 TYR 94 0.840 -15.672 17.203 68.149 -99.200 -91.000 PHE 95 1.000 -13.299 17.471 59.630 -99.200 -91.000 PHE 96 1.000 -9.877 17.833 66.496 -99.200 -91.000 PHE 97 1.000 -12.645 23.629 60.402 -99.200 -91.000 PHE 106 1.000 -3.051 29.721 67.144 -99.200 -91.000 PHE 111 1.000 -17.519 20.958 60.380 -99.200 -91.000 TYR 129 0.840 -20.221 19.040 41.348 -99.200 -91.000 HIS 143 0.900 -13.718 29.028 23.338 -99.200 -91.000 TRP 155 1.040 -0.130 41.963 19.029 -99.200 -91.000 TRP6 155 1.020 2.125 41.372 19.241 -99.200 -91.000 PHE 162 1.000 0.921 50.352 12.956 -99.200 -91.000 TYR 177 0.840 7.164 66.976 -3.033 -99.200 -91.000 PHE 180 1.000 4.089 63.606 -7.949 -99.200 -91.000 HIS 195 0.900 12.302 80.656 -25.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ii6A1 MET 1 HA -0.26 0.11 0.54 -0.75 4.52 4.16 3ii6A1 MET 1 HB2 -0.10 -0.08 0.10 -0.04 2.15 2.04 3ii6A1 MET 1 HB3 -0.12 -0.05 0.17 -0.04 2.03 1.99 3ii6A1 MET 1 HG2 -0.16 0.32 0.04 -0.04 2.63 2.78 3ii6A1 MET 1 HG3 -0.08 -0.08 -0.00 -0.04 2.56 2.35 3ii6A1 MET 1 HE3 -0.10 -0.02 -0.06 -0.04 2.10 1.88 3ii6A1 GLU 2 H -0.77 -0.02 0.09 -0.55 8.60 7.35 3ii6A1 GLU 2 HA -0.43 0.08 0.58 -0.75 4.29 3.76 3ii6A1 GLU 2 HB2 -2.28 -0.05 -0.09 -0.04 2.09 -0.38 3ii6A1 GLU 2 HB3 -0.53 0.07 0.10 -0.04 1.99 1.59 3ii6A1 GLU 2 HG2 -0.35 0.05 0.03 -0.04 2.34 2.03 3ii6A1 GLU 2 HG3 -0.71 -0.10 0.01 -0.04 2.34 1.50 3ii6A1 ARG 3 H -0.31 0.20 0.25 -0.55 8.46 8.04 3ii6A1 ARG 3 HA -0.22 0.09 0.53 -0.75 4.34 3.99 3ii6A1 ARG 3 HB2 -0.18 0.14 0.27 -0.04 1.90 2.09 3ii6A1 ARG 3 HB3 -0.27 0.01 0.04 -0.04 1.80 1.53 3ii6A1 ARG 3 HG2 -0.51 -0.02 -0.01 -0.04 1.67 1.09 3ii6A1 ARG 3 HG3 -0.33 0.03 -0.29 -0.04 1.67 1.03 3ii6A1 ARG 3 HD2 -1.04 -0.04 -0.06 -0.04 3.22 2.04 3ii6A1 ARG 3 HD3 -0.40 0.02 -0.03 -0.04 3.22 2.77 3ii6A1 LYS 4 H 0.01 0.48 0.04 -0.55 8.42 8.39 3ii6A1 LYS 4 HA 0.10 0.06 0.70 -0.75 4.32 4.43 3ii6A1 LYS 4 HB2 0.45 0.07 -0.51 -0.04 1.87 1.83 3ii6A1 LYS 4 HB3 0.27 -0.08 -0.12 -0.04 1.79 1.82 3ii6A1 LYS 4 HG2 0.13 -0.02 -0.06 -0.04 1.46 1.47 3ii6A1 LYS 4 HG3 0.03 0.00 -0.13 -0.04 1.46 1.31 3ii6A1 LYS 4 HD2 0.06 0.12 -0.07 -0.04 1.69 1.75 3ii6A1 LYS 4 HD3 0.10 -0.04 0.12 -0.04 1.68 1.83 3ii6A1 LYS 4 HE2 0.05 -0.06 0.01 -0.04 2.99 2.95 3ii6A1 LYS 4 HE3 0.01 0.20 -0.13 -0.04 2.99 3.03 3ii6A1 ILE 5 H 0.04 0.13 0.17 -0.55 8.25 8.05 3ii6A1 ILE 5 HA -0.01 0.31 1.01 -0.75 4.18 4.73 3ii6A1 ILE 5 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 3ii6A1 ILE 5 HG12 -0.10 0.00 -0.02 -0.04 1.49 1.33 3ii6A1 ILE 5 HG13 -0.11 -0.11 -0.09 -0.04 1.21 0.86 3ii6A1 ILE 5 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 3ii6A1 ILE 5 HD13 -0.02 -0.00 -0.04 -0.04 0.88 0.78 3ii6A1 SER 6 H 0.02 0.51 0.29 -0.55 8.46 8.73 3ii6A1 SER 6 HA 0.00 0.11 0.66 -0.75 4.49 4.50 3ii6A1 SER 6 HB2 -0.14 -0.03 -0.08 -0.04 3.95 3.66 3ii6A1 SER 6 HB3 -0.07 0.00 -0.16 -0.04 3.93 3.66 3ii6A1 ARG 7 H 0.03 0.16 0.14 -0.55 8.46 8.24 3ii6A1 ARG 7 HA -0.11 0.15 1.33 -0.75 4.34 4.96 3ii6A1 ARG 7 HB2 -0.34 0.07 0.15 -0.04 1.90 1.73 3ii6A1 ARG 7 HB3 0.22 -0.07 0.09 -0.04 1.80 2.01 3ii6A1 ARG 7 HG2 0.03 -0.03 0.12 -0.04 1.67 1.74 3ii6A1 ARG 7 HG3 -0.10 0.03 0.11 -0.04 1.67 1.67 3ii6A1 ARG 7 HD2 -0.18 0.06 -0.05 -0.04 3.22 3.01 3ii6A1 ARG 7 HD3 -0.07 -0.03 0.01 -0.04 3.22 3.09 3ii6A1 ILE 8 H -0.32 0.42 0.24 -0.55 8.25 8.04 3ii6A1 ILE 8 HA -0.23 0.23 0.83 -0.75 4.18 4.27 3ii6A1 ILE 8 HB -0.33 -0.02 0.09 -0.04 1.89 1.59 3ii6A1 ILE 8 HG12 -0.21 -0.02 -0.26 -0.04 1.49 0.96 3ii6A1 ILE 8 HG13 -0.12 -0.00 -0.45 -0.04 1.21 0.60 3ii6A1 ILE 8 HG23 -0.65 0.01 -0.27 -0.04 0.93 -0.01 3ii6A1 ILE 8 HD13 -0.24 -0.02 -0.22 -0.04 0.88 0.36 3ii6A1 HIS 9 H 0.09 0.32 0.16 -0.55 8.41 8.44 3ii6A1 HIS 9 HA -0.01 0.24 0.55 -0.75 4.63 4.65 3ii6A1 HIS 9 HB2 0.06 -0.09 0.03 -0.04 3.26 3.23 3ii6A1 HIS 9 HB3 0.02 0.11 -0.05 -0.04 3.20 3.24 3ii6A1 HIS 9 HD2 0.02 0.14 -0.53 -0.04 6.97 6.56 3ii6A1 HIS 9 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.63 3ii6A1 LEU 10 H -0.03 0.27 0.03 -0.55 8.37 8.10 3ii6A1 LEU 10 HA 0.03 0.32 0.87 -0.75 4.35 4.81 3ii6A1 LEU 10 HB2 -0.16 0.03 0.08 -0.04 1.64 1.54 3ii6A1 LEU 10 HB3 -0.09 -0.17 0.12 -0.04 1.64 1.46 3ii6A1 LEU 10 HG -0.49 0.05 -0.12 -0.04 1.64 1.04 3ii6A1 LEU 10 HD13 -0.21 -0.01 -0.05 -0.04 0.93 0.63 3ii6A1 LEU 10 HD23 0.03 -0.00 -0.25 -0.04 0.89 0.63 3ii6A1 VAL 11 H -0.05 0.61 0.29 -0.55 8.24 8.54 3ii6A1 VAL 11 HA -0.01 0.14 0.62 -0.75 4.13 4.13 3ii6A1 VAL 11 HB -0.06 -0.08 0.08 -0.04 2.12 2.01 3ii6A1 VAL 11 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 3ii6A1 VAL 11 HG23 -0.06 0.04 -0.00 -0.04 0.95 0.89 3ii6A1 SER 12 H -0.05 0.02 -0.09 -0.55 8.46 7.79 3ii6A1 SER 12 HA -0.02 0.06 0.30 -0.75 4.49 4.08 3ii6A1 SER 12 HB2 -0.03 0.02 -0.14 -0.04 3.95 3.77 3ii6A1 SER 12 HB3 -0.02 -0.00 0.13 -0.04 3.93 3.99 3ii6A1 GLU 13 H -0.02 0.31 -0.75 -0.55 8.60 7.60 3ii6A1 GLU 13 HA 0.02 0.10 0.75 -0.75 4.29 4.41 3ii6A1 GLU 13 HB2 -0.06 -0.09 0.04 -0.04 2.09 1.94 3ii6A1 GLU 13 HB3 0.07 0.01 0.18 -0.04 1.99 2.21 3ii6A1 GLU 13 HG2 0.07 -0.01 0.03 -0.04 2.34 2.39 3ii6A1 GLU 13 HG3 0.02 0.18 -0.42 -0.04 2.34 2.08 3ii6A1 PRO 14 HA -0.07 0.09 0.36 -0.51 4.44 4.30 3ii6A1 PRO 14 HB2 -0.04 -0.03 0.03 -0.04 2.28 2.20 3ii6A1 PRO 14 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 3ii6A1 PRO 14 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 3ii6A1 PRO 14 HG3 -0.02 0.06 0.06 -0.04 2.03 2.10 3ii6A1 PRO 14 HD2 0.00 0.14 -0.09 -0.04 3.68 3.69 3ii6A1 PRO 14 HD3 -0.01 0.48 -0.03 -0.04 3.65 4.05 3ii6A1 SER 15 H -0.01 -0.02 -0.18 -0.55 8.46 7.71 3ii6A1 SER 15 HA -0.10 0.19 0.67 -0.75 4.49 4.49 3ii6A1 SER 15 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 3ii6A1 SER 15 HB3 0.02 -0.04 0.09 -0.04 3.93 3.96 3ii6A1 ILE 16 H 0.08 -0.06 -0.00 -0.55 8.25 7.72 3ii6A1 ILE 16 HA 0.12 -0.01 0.58 -0.75 4.18 4.11 3ii6A1 ILE 16 HB 0.17 -0.03 0.16 -0.04 1.89 2.15 3ii6A1 ILE 16 HG12 0.09 -0.07 0.08 -0.04 1.49 1.55 3ii6A1 ILE 16 HG13 0.12 -0.01 0.05 -0.04 1.21 1.33 3ii6A1 ILE 16 HG23 0.24 -0.00 -0.12 -0.04 0.93 1.00 3ii6A1 ILE 16 HD13 0.07 0.00 -0.03 -0.04 0.88 0.89 3ii6A1 THR 17 H 0.11 0.08 0.28 -0.55 8.28 8.20 3ii6A1 THR 17 HA -0.14 0.30 0.74 -0.75 4.39 4.54 3ii6A1 THR 17 HB -0.18 -0.08 0.01 -0.04 4.32 4.02 3ii6A1 THR 17 HG23 -0.48 0.02 0.04 -0.04 1.22 0.76 3ii6A1 HIS 18 H -0.46 0.50 0.36 -0.55 8.41 8.26 3ii6A1 HIS 18 HA -0.22 0.17 0.81 -0.75 4.63 4.64 3ii6A1 HIS 18 HB2 -0.17 0.05 -0.21 -0.04 3.26 2.89 3ii6A1 HIS 18 HB3 -0.16 -0.06 -0.17 -0.04 3.20 2.77 3ii6A1 HIS 18 HD2 -0.06 -0.09 -0.14 -0.04 6.97 6.64 3ii6A1 HIS 18 HE1 0.08 -0.02 -0.07 -0.04 7.75 7.69 3ii6A1 PHE 19 H 0.00 0.31 0.33 -0.55 8.34 8.43 3ii6A1 PHE 19 HA -0.08 0.24 1.25 -0.75 4.62 5.27 3ii6A1 PHE 19 HB2 -0.05 -0.09 -0.03 -0.04 3.15 2.94 3ii6A1 PHE 19 HB3 -0.06 0.04 -0.12 -0.04 3.06 2.88 3ii6A1 PHE 19 HD2 -0.05 -0.02 -0.17 -0.04 7.28 6.99 3ii6A1 PHE 19 HE2 -0.04 0.01 -0.13 -0.04 7.38 7.18 3ii6A1 PHE 19 HZ -0.02 0.02 -0.11 -0.04 7.32 7.16 3ii6A1 LEU 20 H -0.02 0.72 0.41 -0.55 8.37 8.93 3ii6A1 LEU 20 HA -0.13 0.22 0.94 -0.75 4.35 4.63 3ii6A1 LEU 20 HB2 -0.26 -0.07 0.00 -0.04 1.64 1.27 3ii6A1 LEU 20 HB3 -0.19 0.05 0.09 -0.04 1.64 1.55 3ii6A1 LEU 20 HG -0.26 0.05 -0.20 -0.04 1.64 1.18 3ii6A1 LEU 20 HD13 -0.49 0.01 -0.19 -0.04 0.93 0.22 3ii6A1 LEU 20 HD23 -0.42 -0.00 -0.15 -0.04 0.89 0.29 3ii6A1 GLN 21 H -0.07 0.70 0.29 -0.55 8.47 8.85 3ii6A1 GLN 21 HA -0.05 0.27 1.25 -0.75 4.36 5.08 3ii6A1 GLN 21 HB2 -0.06 -0.05 -0.01 -0.04 2.15 1.99 3ii6A1 GLN 21 HB3 -0.05 -0.06 0.20 -0.04 2.02 2.07 3ii6A1 GLN 21 HG2 -0.06 -0.08 -0.22 -0.04 2.40 1.99 3ii6A1 GLN 21 HG3 -0.10 0.11 -0.07 -0.04 2.39 2.29 3ii6A1 GLN 21 HE21 -0.10 -0.03 -0.04 -0.04 6.97 6.77 3ii6A1 GLN 21 HE22 -0.07 -0.07 -0.02 -0.04 7.69 7.49 3ii6A1 VAL 22 H -0.02 0.61 0.29 -0.55 8.24 8.56 3ii6A1 VAL 22 HA 0.02 0.37 1.17 -0.75 4.13 4.93 3ii6A1 VAL 22 HB -0.04 0.07 0.29 -0.04 2.12 2.40 3ii6A1 VAL 22 HG13 -0.26 0.01 -0.09 -0.04 0.97 0.59 3ii6A1 VAL 22 HG23 -0.28 0.01 -0.11 -0.04 0.95 0.53 3ii6A1 SER 23 H 0.44 0.28 0.19 -0.55 8.46 8.83 3ii6A1 SER 23 HA 0.05 0.20 0.80 -0.75 4.49 4.79 3ii6A1 SER 23 HB2 0.07 -0.08 -0.08 -0.04 3.95 3.82 3ii6A1 SER 23 HB3 -0.04 0.07 0.01 -0.04 3.93 3.92 3ii6A1 TRP 24 H -0.23 0.78 0.32 -0.55 7.97 8.29 3ii6A1 TRP 24 HA 0.03 0.03 0.51 -0.75 4.62 4.44 3ii6A1 TRP 24 HB2 0.06 0.10 0.38 -0.04 3.23 3.73 3ii6A1 TRP 24 HB3 0.08 0.11 0.03 -0.04 3.23 3.40 3ii6A1 TRP 24 HD1 0.01 0.30 -0.10 -0.04 7.22 7.39 3ii6A1 TRP 24 HE1 -0.02 -0.08 -0.31 -0.04 10.20 9.75 3ii6A1 TRP 24 HE3 -0.07 -0.30 -0.43 -0.04 7.59 6.76 3ii6A1 TRP 24 HZ2 -0.05 0.00 -0.18 -0.04 7.44 7.18 3ii6A1 TRP 24 HZ3 -0.11 0.05 -0.62 -0.04 7.13 6.41 3ii6A1 TRP 24 HH2 -0.07 0.10 -0.31 -0.04 7.19 6.87 3ii6A1 GLU 25 H 0.40 0.35 0.22 -0.55 8.60 9.03 3ii6A1 GLU 25 HA -0.16 0.13 0.90 -0.75 4.29 4.41 3ii6A1 GLU 25 HB2 0.03 -0.05 -0.23 -0.04 2.09 1.80 3ii6A1 GLU 25 HB3 0.03 -0.03 -0.06 -0.04 1.99 1.89 3ii6A1 GLU 25 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.28 3ii6A1 GLU 25 HG3 -0.11 0.15 0.15 -0.04 2.34 2.49 3ii6A1 LYS 26 H 0.02 0.20 0.10 -0.55 8.42 8.19 3ii6A1 LYS 26 HA 0.22 0.04 0.01 -0.75 4.32 3.83 3ii6A1 LYS 26 HB2 0.06 0.02 0.25 -0.04 1.87 2.16 3ii6A1 LYS 26 HB3 0.10 0.01 0.08 -0.04 1.79 1.93 3ii6A1 LYS 26 HG2 -0.06 0.04 0.07 -0.04 1.46 1.46 3ii6A1 LYS 26 HG3 -0.12 -0.01 0.20 -0.04 1.46 1.49 3ii6A1 LYS 26 HD2 0.00 -0.05 0.09 -0.04 1.69 1.69 3ii6A1 LYS 26 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.68 3ii6A1 LYS 26 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.91 3ii6A1 LYS 26 HE3 -0.09 0.30 0.07 -0.04 2.99 3.23 3ii6A1 THR 27 H 0.24 0.52 -0.16 -0.55 8.28 8.34 3ii6A1 THR 27 HA 0.21 0.13 -0.47 -0.75 4.39 3.50 3ii6A1 THR 27 HB 0.06 -0.41 0.14 -0.04 4.32 4.07 3ii6A1 THR 27 HG23 0.07 0.09 0.14 -0.04 1.22 1.47 3ii6A1 LEU 28 H -0.11 0.16 0.06 -0.55 8.37 7.93 3ii6A1 LEU 28 HA -0.45 0.28 0.75 -0.75 4.35 4.17 3ii6A1 LEU 28 HB2 -0.40 -0.02 0.04 -0.04 1.64 1.21 3ii6A1 LEU 28 HB3 -0.25 0.02 -0.19 -0.04 1.64 1.18 3ii6A1 LEU 28 HG -1.36 0.03 -0.08 -0.04 1.64 0.19 3ii6A1 LEU 28 HD13 -0.61 0.01 -0.18 -0.04 0.93 0.11 3ii6A1 LEU 28 HD23 -0.86 0.01 -0.14 -0.04 0.89 -0.14 3ii6A1 GLU 29 H -0.00 0.01 0.07 -0.55 8.60 8.13 3ii6A1 GLU 29 HA 0.08 0.12 0.32 -0.75 4.29 4.05 3ii6A1 GLU 29 HB2 0.03 0.01 0.10 -0.04 2.09 2.18 3ii6A1 GLU 29 HB3 0.04 -0.02 0.08 -0.04 1.99 2.06 3ii6A1 GLU 29 HG2 0.06 0.03 -0.14 -0.04 2.34 2.25 3ii6A1 GLU 29 HG3 0.07 0.04 0.11 -0.04 2.34 2.52 3ii6A1 SER 30 H 0.10 0.02 -0.51 -0.55 8.46 7.53 3ii6A1 SER 30 HA 0.07 0.07 0.68 -0.75 4.49 4.55 3ii6A1 SER 30 HB2 0.08 0.00 0.15 -0.04 3.95 4.14 3ii6A1 SER 30 HB3 0.09 -0.06 0.07 -0.04 3.93 3.99 3ii6A1 GLY 31 H 0.15 0.40 -0.38 -0.55 8.43 8.06 3ii6A1 GLY 31 HA2 -0.08 -0.08 0.01 -0.51 4.01 3.34 3ii6A1 GLY 31 HA3 -0.01 0.10 0.85 -0.51 4.01 4.44 3ii6A1 PHE 32 H -0.36 0.36 0.34 -0.55 8.34 8.12 3ii6A1 PHE 32 HA 0.09 0.12 0.71 -0.75 4.62 4.79 3ii6A1 PHE 32 HB2 0.01 0.13 0.28 -0.04 3.15 3.53 3ii6A1 PHE 32 HB3 -0.02 0.05 0.14 -0.04 3.06 3.19 3ii6A1 PHE 32 HD2 -0.17 0.19 -0.31 -0.04 7.28 6.96 3ii6A1 PHE 32 HE2 -0.25 -0.01 -0.17 -0.04 7.38 6.91 3ii6A1 PHE 32 HZ 0.21 -0.00 -0.13 -0.04 7.32 7.36 3ii6A1 VAL 33 H 0.22 0.49 0.40 -0.55 8.24 8.80 3ii6A1 VAL 33 HA -0.05 0.21 0.98 -0.75 4.13 4.52 3ii6A1 VAL 33 HB 0.04 0.00 0.03 -0.04 2.12 2.16 3ii6A1 VAL 33 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 3ii6A1 VAL 33 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 3ii6A1 ILE 34 H -0.04 0.07 0.17 -0.55 8.25 7.90 3ii6A1 ILE 34 HA -0.06 0.41 0.97 -0.75 4.18 4.74 3ii6A1 ILE 34 HB -0.16 -0.07 -0.53 -0.04 1.89 1.09 3ii6A1 ILE 34 HG12 -0.11 0.14 -0.09 -0.04 1.49 1.38 3ii6A1 ILE 34 HG13 0.16 -0.04 -0.27 -0.04 1.21 1.01 3ii6A1 ILE 34 HG23 -0.43 -0.02 -0.15 -0.04 0.93 0.29 3ii6A1 ILE 34 HD13 -0.42 -0.02 -0.22 -0.04 0.88 0.17 3ii6A1 THR 35 H -0.05 0.36 0.33 -0.55 8.28 8.37 3ii6A1 THR 35 HA 0.00 0.21 0.78 -0.75 4.39 4.62 3ii6A1 THR 35 HB -0.03 -0.05 0.12 -0.04 4.32 4.32 3ii6A1 THR 35 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 3ii6A1 LEU 36 H 0.08 0.51 0.44 -0.55 8.37 8.85 3ii6A1 LEU 36 HA -0.02 0.45 1.03 -0.75 4.35 5.06 3ii6A1 LEU 36 HB2 -0.31 0.05 0.02 -0.04 1.64 1.36 3ii6A1 LEU 36 HB3 -0.18 -0.05 0.08 -0.04 1.64 1.44 3ii6A1 LEU 36 HG 0.20 -0.04 -0.03 -0.04 1.64 1.73 3ii6A1 LEU 36 HD13 0.11 0.03 -0.07 -0.04 0.93 0.97 3ii6A1 LEU 36 HD23 -0.72 -0.02 -0.14 -0.04 0.89 -0.04 3ii6A1 THR 37 H 0.17 0.32 0.32 -0.55 8.28 8.54 3ii6A1 THR 37 HA 0.37 -0.00 0.34 -0.75 4.39 4.35 3ii6A1 THR 37 HB 0.06 0.12 0.30 -0.04 4.32 4.76 3ii6A1 THR 37 HG23 0.11 0.01 -0.23 -0.04 1.22 1.07 3ii6A1 ASP 38 H 0.16 0.03 0.19 -0.55 8.40 8.24 3ii6A1 ASP 38 HA -0.24 0.36 1.11 -0.75 4.63 5.10 3ii6A1 ASP 38 HB2 -0.21 0.14 0.21 -0.04 2.71 2.81 3ii6A1 ASP 38 HB3 -0.55 0.02 -0.07 -0.04 2.70 2.06 3ii6A1 GLY 39 H 0.09 0.09 0.04 -0.55 8.43 8.10 3ii6A1 GLY 39 HA2 0.05 0.06 0.35 -0.51 4.01 3.95 3ii6A1 GLY 39 HA3 0.04 0.28 0.81 -0.51 4.01 4.63 3ii6A1 HIS 40 H 0.11 -0.32 0.14 -0.55 8.41 7.80 3ii6A1 HIS 40 HA -0.01 0.15 0.35 -0.75 4.63 4.38 3ii6A1 HIS 40 HB2 0.04 0.06 -0.16 -0.04 3.26 3.17 3ii6A1 HIS 40 HB3 0.06 -0.00 -0.15 -0.04 3.20 3.06 3ii6A1 HIS 40 HD2 0.00 -0.00 0.06 -0.04 6.97 6.99 3ii6A1 HIS 40 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 3ii6A1 SER 41 H 0.03 -0.18 0.22 -0.55 8.46 7.98 3ii6A1 SER 41 HA -0.25 0.19 0.34 -0.75 4.49 4.01 3ii6A1 SER 41 HB2 -0.81 -0.05 0.02 -0.04 3.95 3.07 3ii6A1 SER 41 HB3 -0.60 0.03 0.20 -0.04 3.93 3.53 3ii6A1 ALA 42 H -1.12 0.21 0.11 -0.55 8.40 7.06 3ii6A1 ALA 42 HA -0.19 0.14 0.69 -0.75 4.34 4.23 3ii6A1 ALA 42 HB3 -0.16 0.04 -0.03 -0.04 1.41 1.23 3ii6A1 TRP 43 H 0.46 0.42 0.22 -0.55 7.97 8.52 3ii6A1 TRP 43 HA 0.05 0.13 0.74 -0.75 4.62 4.79 3ii6A1 TRP 43 HB2 -0.08 -0.03 0.03 -0.04 3.23 3.11 3ii6A1 TRP 43 HB3 0.12 0.07 -0.17 -0.04 3.23 3.21 3ii6A1 TRP 43 HD1 0.24 0.03 -0.12 -0.04 7.22 7.33 3ii6A1 TRP 43 HE1 0.20 0.11 0.01 -0.04 10.20 10.47 3ii6A1 TRP 43 HE3 -0.03 0.07 -0.27 -0.04 7.59 7.33 3ii6A1 TRP 43 HZ2 0.17 0.06 -0.03 -0.04 7.44 7.60 3ii6A1 TRP 43 HZ3 0.07 -0.08 -0.27 -0.04 7.13 6.81 3ii6A1 TRP 43 HH2 0.15 0.04 -0.11 -0.04 7.19 7.24 3ii6A1 THR 44 H 0.19 0.33 0.15 -0.55 8.28 8.40 3ii6A1 THR 44 HA 0.05 0.33 0.94 -0.75 4.39 4.96 3ii6A1 THR 44 HB 0.04 0.06 0.10 -0.04 4.32 4.47 3ii6A1 THR 44 HG23 -0.00 -0.20 0.15 -0.04 1.22 1.13 3ii6A1 GLY 45 H -0.00 0.09 0.20 -0.55 8.43 8.17 3ii6A1 GLY 45 HA2 0.02 0.02 0.52 -0.51 4.01 4.05 3ii6A1 GLY 45 HA3 0.01 0.30 0.70 -0.51 4.01 4.52 3ii6A1 THR 46 H -0.05 0.31 0.31 -0.55 8.28 8.31 3ii6A1 THR 46 HA -0.18 0.27 1.16 -0.75 4.39 4.89 3ii6A1 THR 46 HB -0.05 -0.04 0.05 -0.04 4.32 4.23 3ii6A1 THR 46 HG23 -0.08 0.04 -0.00 -0.04 1.22 1.14 3ii6A1 VAL 47 H -0.42 0.60 0.49 -0.55 8.24 8.36 3ii6A1 VAL 47 HA -0.16 0.12 0.88 -0.75 4.13 4.22 3ii6A1 VAL 47 HB -1.60 0.04 0.06 -0.04 2.12 0.57 3ii6A1 VAL 47 HG13 -0.12 -0.00 -0.01 -0.04 0.97 0.80 3ii6A1 VAL 47 HG23 -0.37 0.02 -0.16 -0.04 0.95 0.39 3ii6A1 SER 48 H -0.08 0.15 0.25 -0.55 8.46 8.23 3ii6A1 SER 48 HA -0.06 0.31 1.08 -0.75 4.49 5.07 3ii6A1 SER 48 HB2 -0.01 0.08 0.08 -0.04 3.95 4.06 3ii6A1 SER 48 HB3 -0.03 0.11 -0.13 -0.04 3.93 3.83 3ii6A1 GLU 49 H 0.01 0.35 0.08 -0.55 8.60 8.50 3ii6A1 GLU 49 HA 0.05 0.28 0.22 -0.75 4.29 4.09 3ii6A1 GLU 49 HB2 0.04 0.14 0.19 -0.04 2.09 2.42 3ii6A1 GLU 49 HB3 0.03 -0.09 0.13 -0.04 1.99 2.02 3ii6A1 GLU 49 HG2 0.04 -0.05 -0.06 -0.04 2.34 2.23 3ii6A1 GLU 49 HG3 0.05 0.00 0.03 -0.04 2.34 2.38 3ii6A1 SER 50 H 0.03 -0.02 -0.46 -0.55 8.46 7.46 3ii6A1 SER 50 HA 0.04 0.15 0.45 -0.75 4.49 4.38 3ii6A1 SER 50 HB2 0.03 0.06 0.02 -0.04 3.95 4.01 3ii6A1 SER 50 HB3 0.03 0.03 0.01 -0.04 3.93 3.96 3ii6A1 GLU 51 H 0.03 0.07 0.09 -0.55 8.60 8.25 3ii6A1 GLU 51 HA 0.04 0.07 0.59 -0.75 4.29 4.24 3ii6A1 GLU 51 HB2 0.03 -0.07 0.27 -0.04 2.09 2.28 3ii6A1 GLU 51 HB3 0.07 0.08 0.11 -0.04 1.99 2.21 3ii6A1 GLU 51 HG2 0.04 0.05 0.13 -0.04 2.34 2.52 3ii6A1 GLU 51 HG3 0.02 -0.06 0.14 -0.04 2.34 2.40 3ii6A1 ILE 52 H 0.08 0.47 -0.16 -0.55 8.25 8.10 3ii6A1 ILE 52 HA 0.25 0.04 0.46 -0.75 4.18 4.18 3ii6A1 ILE 52 HB 0.14 0.29 0.04 -0.04 1.89 2.32 3ii6A1 ILE 52 HG12 0.33 -0.00 -0.06 -0.04 1.49 1.71 3ii6A1 ILE 52 HG13 0.20 -0.10 -0.03 -0.04 1.21 1.23 3ii6A1 ILE 52 HG23 0.28 -0.02 -0.16 -0.04 0.93 0.99 3ii6A1 ILE 52 HD13 0.17 -0.00 -0.22 -0.04 0.88 0.78 3ii6A1 SER 53 H 0.08 0.21 -0.19 -0.55 8.46 8.01 3ii6A1 SER 53 HA 0.08 0.01 0.32 -0.75 4.49 4.14 3ii6A1 SER 53 HB2 0.04 0.21 0.18 -0.04 3.95 4.33 3ii6A1 SER 53 HB3 0.03 -0.05 0.05 -0.04 3.93 3.93 3ii6A1 GLN 54 H 0.03 0.31 -0.45 -0.55 8.47 7.81 3ii6A1 GLN 54 HA -0.01 0.05 0.50 -0.75 4.36 4.15 3ii6A1 GLN 54 HB2 0.01 0.00 0.10 -0.04 2.15 2.23 3ii6A1 GLN 54 HB3 0.02 0.15 0.34 -0.04 2.02 2.50 3ii6A1 GLN 54 HG2 0.02 -0.03 0.05 -0.04 2.40 2.40 3ii6A1 GLN 54 HG3 -0.00 0.01 -0.17 -0.04 2.39 2.18 3ii6A1 GLN 54 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.89 3ii6A1 GLN 54 HE22 -0.01 -0.00 -0.16 -0.04 7.69 7.47 3ii6A1 GLU 55 H -0.01 0.36 0.16 -0.55 8.60 8.57 3ii6A1 GLU 55 HA -0.10 0.00 0.54 -0.75 4.29 3.99 3ii6A1 GLU 55 HB2 0.03 0.04 0.21 -0.04 2.09 2.33 3ii6A1 GLU 55 HB3 -0.04 0.15 0.21 -0.04 1.99 2.26 3ii6A1 GLU 55 HG2 0.12 -0.10 0.10 -0.04 2.34 2.42 3ii6A1 GLU 55 HG3 -0.13 0.13 -0.01 -0.04 2.34 2.29 3ii6A1 ALA 56 H -0.23 0.52 -0.22 -0.55 8.40 7.92 3ii6A1 ALA 56 HA -0.62 0.06 0.42 -0.75 4.34 3.45 3ii6A1 ALA 56 HB3 -0.08 0.06 0.01 -0.04 1.41 1.36 3ii6A1 ASP 57 H -0.09 0.25 -0.36 -0.55 8.40 7.66 3ii6A1 ASP 57 HA -0.04 -0.01 0.56 -0.75 4.63 4.38 3ii6A1 ASP 57 HB2 -0.03 0.19 0.43 -0.04 2.71 3.26 3ii6A1 ASP 57 HB3 -0.03 0.01 0.10 -0.04 2.70 2.74 3ii6A1 ASP 58 H -0.08 0.70 0.04 -0.55 8.40 8.52 3ii6A1 ASP 58 HA -0.04 0.01 0.48 -0.75 4.63 4.32 3ii6A1 ASP 58 HB2 -0.09 0.19 0.19 -0.04 2.71 2.96 3ii6A1 ASP 58 HB3 -0.05 -0.05 0.04 -0.04 2.70 2.60 3ii6A1 MET 59 H -0.11 0.26 -0.62 -0.55 8.47 7.44 3ii6A1 MET 59 HA -0.03 0.11 0.51 -0.75 4.52 4.35 3ii6A1 MET 59 HB2 -0.13 0.03 0.07 -0.04 2.15 2.08 3ii6A1 MET 59 HB3 -0.03 -0.06 0.09 -0.04 2.03 1.99 3ii6A1 MET 59 HG2 -0.05 -0.02 -0.06 -0.04 2.63 2.46 3ii6A1 MET 59 HG3 -0.12 -0.01 -0.10 -0.04 2.56 2.29 3ii6A1 MET 59 HE3 0.08 0.04 0.07 -0.04 2.10 2.25 3ii6A1 GLU 60 H -0.04 0.38 -0.61 -0.55 8.60 7.78 3ii6A1 GLU 60 HA -0.02 0.03 0.30 -0.75 4.29 3.85 3ii6A1 GLU 60 HB2 -0.01 0.10 0.07 -0.04 2.09 2.21 3ii6A1 GLU 60 HB3 -0.01 -0.10 0.23 -0.04 1.99 2.08 3ii6A1 GLU 60 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 3ii6A1 GLU 60 HG3 -0.02 0.14 -0.03 -0.04 2.34 2.40 3ii6A1 MET 61 H -0.04 0.63 -0.07 -0.55 8.47 8.44 3ii6A1 MET 61 HA 0.01 0.12 0.93 -0.75 4.52 4.83 3ii6A1 MET 61 HB2 0.01 0.11 -0.14 -0.04 2.15 2.09 3ii6A1 MET 61 HB3 -0.02 0.03 -0.00 -0.04 2.03 2.00 3ii6A1 MET 61 HG2 0.17 -0.07 -0.19 -0.04 2.63 2.50 3ii6A1 MET 61 HG3 0.07 -0.05 -0.15 -0.04 2.56 2.38 3ii6A1 MET 61 HE3 0.24 0.00 -0.12 -0.04 2.10 2.18 3ii6A1 GLU 62 H 0.02 0.17 0.09 -0.55 8.60 8.33 3ii6A1 GLU 62 HA 0.03 0.02 0.45 -0.75 4.29 4.03 3ii6A1 GLU 62 HB2 0.02 0.11 0.17 -0.04 2.09 2.35 3ii6A1 GLU 62 HB3 0.04 -0.07 0.11 -0.04 1.99 2.02 3ii6A1 GLU 62 HG2 0.02 0.08 0.07 -0.04 2.34 2.47 3ii6A1 GLU 62 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 3ii6A1 LYS 63 H 0.05 0.15 0.17 -0.55 8.42 8.24 3ii6A1 LYS 63 HA 0.14 0.18 0.67 -0.75 4.32 4.56 3ii6A1 LYS 63 HB2 0.06 0.05 0.16 -0.04 1.87 2.10 3ii6A1 LYS 63 HB3 0.07 -0.00 -0.02 -0.04 1.79 1.79 3ii6A1 LYS 63 HG2 0.17 -0.07 0.08 -0.04 1.46 1.60 3ii6A1 LYS 63 HG3 0.11 0.08 0.06 -0.04 1.46 1.68 3ii6A1 LYS 63 HD2 0.07 0.03 0.03 -0.04 1.69 1.78 3ii6A1 LYS 63 HD3 0.08 -0.03 -0.01 -0.04 1.68 1.67 3ii6A1 LYS 63 HE2 0.15 -0.04 -0.05 -0.04 2.99 3.00 3ii6A1 LYS 63 HE3 0.11 -0.04 -0.04 -0.04 2.99 2.98 3ii6A1 GLY 64 H 0.04 0.12 -0.09 -0.55 8.43 7.96 3ii6A1 GLY 64 HA2 0.03 0.05 0.42 -0.51 4.01 4.00 3ii6A1 GLY 64 HA3 0.03 0.04 0.33 -0.51 4.01 3.90 3ii6A1 LYS 65 H 0.04 0.05 -0.16 -0.55 8.42 7.80 3ii6A1 LYS 65 HA 0.03 0.02 0.36 -0.75 4.32 3.98 3ii6A1 LYS 65 HB2 0.04 -0.12 0.04 -0.04 1.87 1.79 3ii6A1 LYS 65 HB3 0.08 0.28 -0.01 -0.04 1.79 2.10 3ii6A1 LYS 65 HG2 0.04 0.04 -0.05 -0.04 1.46 1.45 3ii6A1 LYS 65 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 3ii6A1 LYS 65 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 3ii6A1 LYS 65 HD3 0.03 -0.03 0.04 -0.04 1.68 1.67 3ii6A1 LYS 65 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 3ii6A1 LYS 65 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 3ii6A1 TYR 66 H 0.17 0.44 -0.34 -0.55 8.29 8.01 3ii6A1 TYR 66 HA 0.04 0.04 0.29 -0.75 4.56 4.18 3ii6A1 TYR 66 HB2 0.03 0.08 -0.02 -0.04 3.06 3.11 3ii6A1 TYR 66 HB3 0.04 0.01 0.10 -0.04 2.98 3.08 3ii6A1 TYR 66 HD2 0.06 -0.02 -0.04 -0.04 7.15 7.11 3ii6A1 TYR 66 HE2 0.10 0.07 0.02 -0.04 6.85 6.99 3ii6A1 VAL 67 H 0.01 0.44 0.01 -0.55 8.24 8.15 3ii6A1 VAL 67 HA -0.27 -0.02 0.41 -0.75 4.13 3.49 3ii6A1 VAL 67 HB -0.03 0.12 0.15 -0.04 2.12 2.31 3ii6A1 VAL 67 HG13 -0.09 -0.03 -0.07 -0.04 0.97 0.73 3ii6A1 VAL 67 HG23 0.04 0.05 0.07 -0.04 0.95 1.07 3ii6A1 GLY 68 H -0.04 0.91 -0.09 -0.55 8.43 8.67 3ii6A1 GLY 68 HA2 -0.05 -0.04 0.38 -0.51 4.01 3.79 3ii6A1 GLY 68 HA3 -0.02 0.06 0.25 -0.51 4.01 3.79 3ii6A1 GLU 69 H -0.04 0.59 -0.14 -0.55 8.60 8.46 3ii6A1 GLU 69 HA 0.05 -0.07 0.22 -0.75 4.29 3.74 3ii6A1 GLU 69 HB2 0.00 0.20 0.16 -0.04 2.09 2.41 3ii6A1 GLU 69 HB3 0.14 -0.06 -0.06 -0.04 1.99 1.96 3ii6A1 GLU 69 HG2 0.06 0.09 0.03 -0.04 2.34 2.49 3ii6A1 GLU 69 HG3 0.11 -0.01 -0.03 -0.04 2.34 2.37 3ii6A1 LEU 70 H -0.31 0.70 -0.00 -0.55 8.37 8.21 3ii6A1 LEU 70 HA -0.08 -0.00 0.54 -0.75 4.35 4.05 3ii6A1 LEU 70 HB2 -0.30 0.07 0.18 -0.04 1.64 1.54 3ii6A1 LEU 70 HB3 -0.26 -0.05 -0.14 -0.04 1.64 1.15 3ii6A1 LEU 70 HG -0.66 0.08 -0.07 -0.04 1.64 0.95 3ii6A1 LEU 70 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 3ii6A1 LEU 70 HD23 0.29 -0.01 -0.08 -0.04 0.89 1.05 3ii6A1 ARG 71 H -0.20 0.77 -0.07 -0.55 8.46 8.42 3ii6A1 ARG 71 HA -0.32 -0.01 0.38 -0.75 4.34 3.64 3ii6A1 ARG 71 HB2 -0.13 0.01 -0.10 -0.04 1.90 1.64 3ii6A1 ARG 71 HB3 -0.22 -0.08 0.00 -0.04 1.80 1.46 3ii6A1 ARG 71 HG2 -0.16 0.03 -0.03 -0.04 1.67 1.46 3ii6A1 ARG 71 HG3 -0.10 0.23 0.17 -0.04 1.67 1.92 3ii6A1 ARG 71 HD2 -0.06 -0.05 -0.08 -0.04 3.22 2.99 3ii6A1 ARG 71 HD3 -0.06 0.02 -0.06 -0.04 3.22 3.08 3ii6A1 LYS 72 H -0.12 0.56 -0.13 -0.55 8.42 8.18 3ii6A1 LYS 72 HA -0.10 -0.11 0.24 -0.75 4.32 3.59 3ii6A1 LYS 72 HB2 -0.03 0.10 -0.03 -0.04 1.87 1.87 3ii6A1 LYS 72 HB3 0.03 -0.07 -0.26 -0.04 1.79 1.46 3ii6A1 LYS 72 HG2 -0.01 0.03 -0.10 -0.04 1.46 1.33 3ii6A1 LYS 72 HG3 -0.00 0.13 -0.14 -0.04 1.46 1.41 3ii6A1 LYS 72 HD2 0.18 -0.05 -0.12 -0.04 1.69 1.66 3ii6A1 LYS 72 HD3 0.08 0.11 -0.09 -0.04 1.68 1.74 3ii6A1 LYS 72 HE2 0.04 0.01 -0.04 -0.04 2.99 2.95 3ii6A1 LYS 72 HE3 0.03 -0.00 -0.14 -0.04 2.99 2.84 3ii6A1 ALA 73 H -0.33 0.65 -0.21 -0.55 8.40 7.97 3ii6A1 ALA 73 HA -0.86 0.03 0.50 -0.75 4.34 3.25 3ii6A1 ALA 73 HB3 -0.25 -0.01 0.01 -0.04 1.41 1.11 3ii6A1 LEU 74 H -0.31 0.86 -0.08 -0.55 8.37 8.29 3ii6A1 LEU 74 HA -0.27 0.10 0.20 -0.75 4.35 3.63 3ii6A1 LEU 74 HB2 -0.46 0.09 -0.01 -0.04 1.64 1.22 3ii6A1 LEU 74 HB3 -0.41 -0.06 -0.03 -0.04 1.64 1.10 3ii6A1 LEU 74 HG -0.49 -0.03 -0.07 -0.04 1.64 1.00 3ii6A1 LEU 74 HD13 -0.23 -0.02 -0.12 -0.04 0.93 0.51 3ii6A1 LEU 74 HD23 -0.51 -0.00 -0.23 -0.04 0.89 0.11 3ii6A1 LEU 75 H -0.21 0.38 -0.30 -0.55 8.37 7.69 3ii6A1 LEU 75 HA -0.13 0.19 0.64 -0.75 4.35 4.30 3ii6A1 LEU 75 HB2 -0.16 0.12 -0.01 -0.04 1.64 1.55 3ii6A1 LEU 75 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.50 3ii6A1 LEU 75 HG -0.41 -0.04 -0.20 -0.04 1.64 0.94 3ii6A1 LEU 75 HD13 -0.42 -0.04 -0.10 -0.04 0.93 0.33 3ii6A1 LEU 75 HD23 -0.44 0.04 -0.28 -0.04 0.89 0.17 3ii6A1 SER 76 H -0.11 0.21 -0.29 -0.55 8.46 7.72 3ii6A1 SER 76 HA -0.03 0.06 0.28 -0.75 4.49 4.05 3ii6A1 SER 76 HB2 0.00 0.01 0.27 -0.04 3.95 4.19 3ii6A1 SER 76 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 3ii6A1 GLY 77 H -0.08 0.28 -0.08 -0.55 8.43 8.00 3ii6A1 GLY 77 HA2 -0.01 0.19 0.56 -0.51 4.01 4.24 3ii6A1 GLY 77 HA3 -0.04 -0.08 0.11 -0.51 4.01 3.49 3ii6A1 ALA 78 H 0.03 0.09 -0.35 -0.55 8.40 7.63 3ii6A1 ALA 78 HA 0.17 -0.13 0.12 -0.75 4.34 3.75 3ii6A1 ALA 78 HB3 0.20 0.06 0.01 -0.04 1.41 1.63 3ii6A1 GLY 79 H 0.09 -0.02 0.13 -0.55 8.43 8.09 3ii6A1 GLY 79 HA2 0.04 0.12 0.49 -0.51 4.01 4.16 3ii6A1 GLY 79 HA3 0.04 -0.11 0.33 -0.51 4.01 3.76 3ii6A1 PRO 80 HA 0.03 0.16 0.45 -0.51 4.44 4.57 3ii6A1 PRO 80 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 3ii6A1 PRO 80 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 3ii6A1 PRO 80 HG2 0.01 -0.14 0.13 -0.04 2.03 1.98 3ii6A1 PRO 80 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 3ii6A1 PRO 80 HD2 0.02 0.03 0.23 -0.04 3.68 3.91 3ii6A1 PRO 80 HD3 0.02 0.17 0.15 -0.04 3.65 3.95 3ii6A1 ALA 81 H 0.01 0.03 -0.10 -0.55 8.40 7.79 3ii6A1 ALA 81 HA -0.01 0.06 0.35 -0.75 4.34 3.98 3ii6A1 ALA 81 HB3 -0.02 -0.04 0.08 -0.04 1.41 1.40 3ii6A1 ASP 82 H -0.01 -0.10 -0.24 -0.55 8.40 7.51 3ii6A1 ASP 82 HA -0.17 -0.08 0.13 -0.75 4.63 3.76 3ii6A1 ASP 82 HB2 0.12 0.11 -0.01 -0.04 2.71 2.90 3ii6A1 ASP 82 HB3 -0.14 0.02 -0.15 -0.04 2.70 2.38 3ii6A1 VAL 83 H -0.23 0.13 0.12 -0.55 8.24 7.71 3ii6A1 VAL 83 HA -0.04 0.22 1.05 -0.75 4.13 4.61 3ii6A1 VAL 83 HB -0.08 0.02 0.23 -0.04 2.12 2.25 3ii6A1 VAL 83 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 3ii6A1 VAL 83 HG23 -0.03 0.05 -0.00 -0.04 0.95 0.93 3ii6A1 TYR 84 H 0.09 0.28 0.19 -0.55 8.29 8.30 3ii6A1 TYR 84 HA -0.11 0.21 1.10 -0.75 4.56 5.01 3ii6A1 TYR 84 HB2 -0.05 0.03 0.04 -0.04 3.06 3.04 3ii6A1 TYR 84 HB3 -0.35 0.01 0.04 -0.04 2.98 2.64 3ii6A1 TYR 84 HD2 0.04 0.09 -0.15 -0.04 7.15 7.09 3ii6A1 TYR 84 HE2 0.04 -0.03 -0.17 -0.04 6.85 6.65 3ii6A1 THR 85 H -0.27 0.61 0.38 -0.55 8.28 8.44 3ii6A1 THR 85 HA -0.20 0.19 0.81 -0.75 4.39 4.44 3ii6A1 THR 85 HB -0.09 -0.01 -0.12 -0.04 4.32 4.06 3ii6A1 THR 85 HG23 -0.09 -0.03 -0.20 -0.04 1.22 0.85 3ii6A1 PHE 86 H -0.05 0.23 0.22 -0.55 8.34 8.19 3ii6A1 PHE 86 HA -0.27 0.25 1.23 -0.75 4.62 5.08 3ii6A1 PHE 86 HB2 -0.00 0.21 0.16 -0.04 3.15 3.47 3ii6A1 PHE 86 HB3 0.05 -0.02 -0.06 -0.04 3.06 2.98 3ii6A1 PHE 86 HD2 0.17 0.02 -0.06 -0.04 7.28 7.38 3ii6A1 PHE 86 HE2 -0.05 0.02 -0.14 -0.04 7.38 7.17 3ii6A1 PHE 86 HZ -0.09 0.18 -0.04 -0.04 7.32 7.33 3ii6A1 ASN 87 H -0.86 0.90 0.43 -0.55 8.53 8.45 3ii6A1 ASN 87 HA -0.32 0.03 1.25 -0.75 4.76 4.97 3ii6A1 ASN 87 HB2 -2.42 0.08 0.08 -0.04 2.88 0.58 3ii6A1 ASN 87 HB3 -0.90 -0.01 -0.06 -0.04 2.79 1.79 3ii6A1 ASN 87 HD21 -0.14 0.02 -0.25 -0.04 7.03 6.61 3ii6A1 ASN 87 HD22 -0.54 0.10 -0.27 -0.04 7.74 6.98 3ii6A1 PHE 88 H -0.11 0.16 0.23 -0.55 8.34 8.07 3ii6A1 PHE 88 HA -0.12 0.48 1.01 -0.75 4.62 5.22 3ii6A1 PHE 88 HB2 0.05 0.03 -0.32 -0.04 3.15 2.87 3ii6A1 PHE 88 HB3 -0.17 -0.06 -0.05 -0.04 3.06 2.74 3ii6A1 PHE 88 HD2 -0.12 0.01 -0.28 -0.04 7.28 6.85 3ii6A1 PHE 88 HE2 -0.77 -0.00 -0.32 -0.04 7.38 6.25 3ii6A1 PHE 88 HZ -0.44 0.00 -0.16 -0.04 7.32 6.68 3ii6A1 SER 89 H -0.47 0.42 0.18 -0.55 8.46 8.03 3ii6A1 SER 89 HA -0.22 0.21 0.95 -0.75 4.49 4.68 3ii6A1 SER 89 HB2 -0.09 0.15 0.12 -0.04 3.95 4.09 3ii6A1 SER 89 HB3 -0.19 -0.10 0.21 -0.04 3.93 3.80 3ii6A1 LYS 90 H -0.20 0.27 -0.03 -0.55 8.42 7.91 3ii6A1 LYS 90 HA -0.15 0.07 0.48 -0.75 4.32 3.96 3ii6A1 LYS 90 HB2 0.07 0.00 -0.04 -0.04 1.87 1.86 3ii6A1 LYS 90 HB3 0.19 0.04 0.06 -0.04 1.79 2.04 3ii6A1 LYS 90 HG2 0.05 0.05 0.05 -0.04 1.46 1.57 3ii6A1 LYS 90 HG3 -0.05 -0.12 0.18 -0.04 1.46 1.43 3ii6A1 LYS 90 HD2 0.08 0.05 0.02 -0.04 1.69 1.80 3ii6A1 LYS 90 HD3 0.03 0.04 0.05 -0.04 1.68 1.76 3ii6A1 LYS 90 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 3ii6A1 LYS 90 HE3 0.06 0.00 -0.04 -0.04 2.99 2.97 3ii6A1 GLU 91 H -0.10 -0.00 -0.29 -0.55 8.60 7.66 3ii6A1 GLU 91 HA 0.03 0.13 0.08 -0.75 4.29 3.78 3ii6A1 GLU 91 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 3ii6A1 GLU 91 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 3ii6A1 GLU 91 HG2 0.02 0.03 0.01 -0.04 2.34 2.35 3ii6A1 GLU 91 HG3 -0.03 -0.11 0.09 -0.04 2.34 2.26 3ii6A1 SER 92 H -0.09 -0.04 0.01 -0.55 8.46 7.80 3ii6A1 SER 92 HA 0.00 0.22 0.73 -0.75 4.49 4.68 3ii6A1 SER 92 HB2 -0.02 0.06 0.13 -0.04 3.95 4.08 3ii6A1 SER 92 HB3 -0.03 -0.05 0.10 -0.04 3.93 3.91 3ii6A1 CYS 93 H -0.14 0.19 -0.78 -0.55 8.50 7.23 3ii6A1 CYS 93 HA -0.60 0.14 0.24 -0.75 4.58 3.61 3ii6A1 CYS 93 HB2 0.16 0.15 0.22 -0.04 2.97 3.46 3ii6A1 CYS 93 HB3 0.31 -0.13 0.12 -0.04 2.97 3.22 3ii6A1 TYR 94 H -0.17 -0.02 -0.05 -0.55 8.29 7.49 3ii6A1 TYR 94 HA 0.17 0.36 1.08 -0.75 4.56 5.42 3ii6A1 TYR 94 HB2 0.03 0.08 -0.04 -0.04 3.06 3.09 3ii6A1 TYR 94 HB3 0.04 -0.15 0.05 -0.04 2.98 2.88 3ii6A1 TYR 94 HD2 0.19 -0.00 -0.09 -0.04 7.15 7.20 3ii6A1 TYR 94 HE2 -0.05 -0.03 -0.11 -0.04 6.85 6.62 3ii6A1 PHE 95 H 0.02 0.95 0.41 -0.55 8.34 9.17 3ii6A1 PHE 95 HA 0.18 0.37 1.12 -0.75 4.62 5.53 3ii6A1 PHE 95 HB2 0.35 -0.04 -0.14 -0.04 3.15 3.28 3ii6A1 PHE 95 HB3 0.27 -0.07 0.04 -0.04 3.06 3.26 3ii6A1 PHE 95 HD2 -0.13 -0.07 -0.28 -0.04 7.28 6.75 3ii6A1 PHE 95 HE2 0.08 -0.02 -0.25 -0.04 7.38 7.14 3ii6A1 PHE 95 HZ 0.11 0.03 -0.17 -0.04 7.32 7.24 3ii6A1 PHE 96 H -0.83 0.66 0.40 -0.55 8.34 8.02 3ii6A1 PHE 96 HA -0.40 0.28 0.79 -0.75 4.62 4.54 3ii6A1 PHE 96 HB2 -0.27 0.05 0.16 -0.04 3.15 3.05 3ii6A1 PHE 96 HB3 -0.35 -0.01 0.02 -0.04 3.06 2.68 3ii6A1 PHE 96 HD2 -0.05 0.00 -0.27 -0.04 7.28 6.93 3ii6A1 PHE 96 HE2 -0.02 -0.01 -0.15 -0.04 7.38 7.16 3ii6A1 PHE 96 HZ -0.04 0.00 -0.10 -0.04 7.32 7.14 3ii6A1 PHE 97 H -0.37 0.55 0.38 -0.55 8.34 8.34 3ii6A1 PHE 97 HA -0.32 0.32 1.10 -0.75 4.62 4.97 3ii6A1 PHE 97 HB2 -0.17 0.13 0.09 -0.04 3.15 3.16 3ii6A1 PHE 97 HB3 0.16 -0.04 -0.19 -0.04 3.06 2.95 3ii6A1 PHE 97 HD2 0.05 0.01 -0.27 -0.04 7.28 7.03 3ii6A1 PHE 97 HE2 -0.11 0.03 -0.26 -0.04 7.38 6.99 3ii6A1 PHE 97 HZ 0.20 0.02 -0.21 -0.04 7.32 7.29 3ii6A1 GLU 98 H -0.08 0.57 0.43 -0.55 8.60 8.97 3ii6A1 GLU 98 HA 0.01 0.12 1.08 -0.75 4.29 4.75 3ii6A1 GLU 98 HB2 0.03 0.05 -0.18 -0.04 2.09 1.95 3ii6A1 GLU 98 HB3 0.03 -0.06 -0.45 -0.04 1.99 1.48 3ii6A1 GLU 98 HG2 0.14 -0.08 -0.52 -0.04 2.34 1.83 3ii6A1 GLU 98 HG3 -0.01 0.01 -0.15 -0.04 2.34 2.16 3ii6A1 LYS 99 H 0.11 0.97 0.39 -0.55 8.42 9.34 3ii6A1 LYS 99 HA -0.12 0.28 1.03 -0.75 4.32 4.76 3ii6A1 LYS 99 HB2 0.07 -0.01 0.02 -0.04 1.87 1.91 3ii6A1 LYS 99 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.69 3ii6A1 LYS 99 HG2 -0.25 0.02 -0.04 -0.04 1.46 1.15 3ii6A1 LYS 99 HG3 -0.79 0.05 0.01 -0.04 1.46 0.69 3ii6A1 LYS 99 HD2 -0.08 -0.00 -0.07 -0.04 1.69 1.50 3ii6A1 LYS 99 HD3 -0.18 -0.04 -0.12 -0.04 1.68 1.31 3ii6A1 LYS 99 HE2 -0.25 -0.01 -0.07 -0.04 2.99 2.62 3ii6A1 LYS 99 HE3 -0.56 0.01 -0.09 -0.04 2.99 2.30 3ii6A1 ASN 100 H -0.14 0.69 0.24 -0.55 8.53 8.77 3ii6A1 ASN 100 HA 0.10 0.29 1.07 -0.75 4.76 5.48 3ii6A1 ASN 100 HB2 -0.03 0.02 0.06 -0.04 2.88 2.89 3ii6A1 ASN 100 HB3 0.00 0.01 -0.07 -0.04 2.79 2.70 3ii6A1 ASN 100 HD21 -0.01 -0.07 -0.26 -0.04 7.03 6.64 3ii6A1 ASN 100 HD22 -0.01 0.03 -0.21 -0.04 7.74 7.51 3ii6A1 LEU 101 H 0.26 0.35 0.09 -0.55 8.37 8.53 3ii6A1 LEU 101 HA -0.00 0.25 0.94 -0.75 4.35 4.78 3ii6A1 LEU 101 HB2 0.07 -0.03 0.13 -0.04 1.64 1.77 3ii6A1 LEU 101 HB3 -0.02 0.02 0.11 -0.04 1.64 1.70 3ii6A1 LEU 101 HG -0.14 -0.04 -0.26 -0.04 1.64 1.16 3ii6A1 LEU 101 HD13 -0.43 0.01 -0.04 -0.04 0.93 0.42 3ii6A1 LEU 101 HD23 -0.10 0.02 -0.03 -0.04 0.89 0.74 3ii6A1 LYS 102 H 0.19 0.16 0.05 -0.55 8.42 8.27 3ii6A1 LYS 102 HA 0.03 0.13 0.17 -0.75 4.32 3.89 3ii6A1 LYS 102 HB2 0.08 -0.01 0.24 -0.04 1.87 2.13 3ii6A1 LYS 102 HB3 0.03 0.05 0.13 -0.04 1.79 1.97 3ii6A1 LYS 102 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.40 3ii6A1 LYS 102 HG3 0.09 -0.03 0.10 -0.04 1.46 1.58 3ii6A1 LYS 102 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 3ii6A1 LYS 102 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 3ii6A1 LYS 102 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3ii6A1 LYS 102 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 3ii6A1 ASP 103 H 0.03 0.64 0.14 -0.55 8.40 8.66 3ii6A1 ASP 103 HA 0.00 0.03 0.19 -0.75 4.63 4.11 3ii6A1 ASP 103 HB2 -0.01 0.17 0.10 -0.04 2.71 2.93 3ii6A1 ASP 103 HB3 -0.01 -0.04 0.18 -0.04 2.70 2.79 3ii6A1 VAL 104 H 0.06 -0.08 -0.92 -0.55 8.24 6.76 3ii6A1 VAL 104 HA -0.14 0.28 0.69 -0.75 4.13 4.22 3ii6A1 VAL 104 HB -0.68 0.07 -0.02 -0.04 2.12 1.45 3ii6A1 VAL 104 HG13 -0.14 0.04 -0.02 -0.04 0.97 0.81 3ii6A1 VAL 104 HG23 -0.06 -0.01 -0.10 -0.04 0.95 0.75 3ii6A1 SER 105 H -0.26 0.22 0.05 -0.55 8.46 7.93 3ii6A1 SER 105 HA 0.01 0.27 0.88 -0.75 4.49 4.89 3ii6A1 SER 105 HB2 -0.06 0.02 -0.10 -0.04 3.95 3.77 3ii6A1 SER 105 HB3 -0.11 -0.01 0.09 -0.04 3.93 3.86 3ii6A1 PHE 106 H 0.24 1.01 0.32 -0.55 8.34 9.35 3ii6A1 PHE 106 HA -0.03 0.19 1.09 -0.75 4.62 5.11 3ii6A1 PHE 106 HB2 -0.01 -0.06 0.09 -0.04 3.15 3.13 3ii6A1 PHE 106 HB3 -0.02 0.10 0.03 -0.04 3.06 3.12 3ii6A1 PHE 106 HD2 -0.03 0.12 -0.10 -0.04 7.28 7.22 3ii6A1 PHE 106 HE2 -0.03 -0.08 -0.07 -0.04 7.38 7.16 3ii6A1 PHE 106 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 3ii6A1 ARG 107 H 0.02 0.18 0.08 -0.55 8.46 8.18 3ii6A1 ARG 107 HA -0.02 0.03 0.45 -0.75 4.34 4.05 3ii6A1 ARG 107 HB2 -0.08 -0.01 0.02 -0.04 1.90 1.79 3ii6A1 ARG 107 HB3 -0.05 0.02 0.12 -0.04 1.80 1.85 3ii6A1 ARG 107 HG2 -0.09 0.01 -0.12 -0.04 1.67 1.42 3ii6A1 ARG 107 HG3 -0.10 0.04 -0.61 -0.04 1.67 0.96 3ii6A1 ARG 107 HD2 -0.14 -0.04 -0.18 -0.04 3.22 2.82 3ii6A1 ARG 107 HD3 -0.13 0.06 0.05 -0.04 3.22 3.15 3ii6A1 LEU 108 H -0.30 0.95 0.65 -0.55 8.37 9.12 3ii6A1 LEU 108 HA 0.03 0.25 0.97 -0.75 4.35 4.84 3ii6A1 LEU 108 HB2 -0.00 -0.01 -0.05 -0.04 1.64 1.53 3ii6A1 LEU 108 HB3 0.06 -0.02 -0.13 -0.04 1.64 1.52 3ii6A1 LEU 108 HG 0.28 -0.03 -0.11 -0.04 1.64 1.74 3ii6A1 LEU 108 HD13 0.15 0.02 -0.13 -0.04 0.93 0.93 3ii6A1 LEU 108 HD23 0.41 -0.02 -0.22 -0.04 0.89 1.02 3ii6A1 GLY 109 H -0.79 0.31 0.32 -0.55 8.43 7.73 3ii6A1 GLY 109 HA2 -0.15 0.05 0.30 -0.51 4.01 3.70 3ii6A1 GLY 109 HA3 -0.20 0.08 0.43 -0.51 4.01 3.81 3ii6A1 SER 110 H -0.08 0.21 0.20 -0.55 8.46 8.24 3ii6A1 SER 110 HA -0.35 0.29 1.23 -0.75 4.49 4.91 3ii6A1 SER 110 HB2 -0.06 -0.03 -0.11 -0.04 3.95 3.71 3ii6A1 SER 110 HB3 -0.54 0.05 0.10 -0.04 3.93 3.50 3ii6A1 PHE 111 H -0.26 0.82 0.46 -0.55 8.34 8.81 3ii6A1 PHE 111 HA 0.11 0.09 0.62 -0.75 4.62 4.68 3ii6A1 PHE 111 HB2 0.22 -0.07 -0.11 -0.04 3.15 3.15 3ii6A1 PHE 111 HB3 0.12 0.08 -0.12 -0.04 3.06 3.09 3ii6A1 PHE 111 HD2 0.04 0.05 0.00 -0.04 7.28 7.33 3ii6A1 PHE 111 HE2 0.19 -0.03 -0.18 -0.04 7.38 7.32 3ii6A1 PHE 111 HZ 0.42 -0.00 -0.21 -0.04 7.32 7.48 3ii6A1 ASN 112 H 0.28 0.17 0.15 -0.55 8.53 8.58 3ii6A1 ASN 112 HA 0.28 0.28 0.90 -0.75 4.76 5.47 3ii6A1 ASN 112 HB2 0.16 0.02 0.14 -0.04 2.88 3.15 3ii6A1 ASN 112 HB3 0.20 0.05 0.18 -0.04 2.79 3.18 3ii6A1 ASN 112 HD21 0.13 0.03 0.17 -0.04 7.03 7.32 3ii6A1 ASN 112 HD22 0.12 -0.02 0.27 -0.04 7.74 8.08 3ii6A1 LEU 113 H 0.34 0.36 0.08 -0.55 8.37 8.61 3ii6A1 LEU 113 HA 0.21 0.66 0.98 -0.75 4.35 5.44 3ii6A1 LEU 113 HB2 0.53 -0.03 -0.04 -0.04 1.64 2.05 3ii6A1 LEU 113 HB3 0.40 -0.15 -0.09 -0.04 1.64 1.76 3ii6A1 LEU 113 HG 0.48 -0.03 -0.21 -0.04 1.64 1.84 3ii6A1 LEU 113 HD13 -0.47 -0.03 -0.18 -0.04 0.93 0.21 3ii6A1 LEU 113 HD23 0.12 0.01 -0.30 -0.04 0.89 0.67 3ii6A1 GLU 114 H 0.21 0.25 0.10 -0.55 8.60 8.61 3ii6A1 GLU 114 HA 0.20 0.17 0.83 -0.75 4.29 4.73 3ii6A1 GLU 114 HB2 0.09 -0.08 0.10 -0.04 2.09 2.17 3ii6A1 GLU 114 HB3 0.10 0.05 0.07 -0.04 1.99 2.16 3ii6A1 GLU 114 HG2 0.12 0.13 -0.32 -0.04 2.34 2.23 3ii6A1 GLU 114 HG3 0.10 -0.00 -0.16 -0.04 2.34 2.24 3ii6A1 LYS 115 H 0.28 0.19 0.09 -0.55 8.42 8.42 3ii6A1 LYS 115 HA -0.07 -0.06 0.37 -0.75 4.32 3.80 3ii6A1 LYS 115 HB2 0.28 0.03 0.12 -0.04 1.87 2.26 3ii6A1 LYS 115 HB3 0.06 0.02 0.03 -0.04 1.79 1.86 3ii6A1 LYS 115 HG2 -0.20 0.18 -0.08 -0.04 1.46 1.32 3ii6A1 LYS 115 HG3 -0.75 -0.14 0.08 -0.04 1.46 0.62 3ii6A1 LYS 115 HD2 0.25 -0.00 0.02 -0.04 1.69 1.92 3ii6A1 LYS 115 HD3 0.04 0.03 -0.00 -0.04 1.68 1.71 3ii6A1 LYS 115 HE2 -0.21 0.09 0.05 -0.04 2.99 2.88 3ii6A1 LYS 115 HE3 -0.39 -0.15 0.05 -0.04 2.99 2.47 3ii6A1 VAL 116 H -0.33 0.30 0.35 -0.55 8.24 8.00 3ii6A1 VAL 116 HA -0.05 0.11 0.71 -0.75 4.13 4.15 3ii6A1 VAL 116 HB -0.13 0.38 0.22 -0.04 2.12 2.55 3ii6A1 VAL 116 HG13 -0.11 -0.09 -0.21 -0.04 0.97 0.52 3ii6A1 VAL 116 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 3ii6A1 GLU 117 H -0.05 0.10 0.17 -0.55 8.60 8.28 3ii6A1 GLU 117 HA -0.05 0.15 0.43 -0.75 4.29 4.06 3ii6A1 GLU 117 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 3ii6A1 GLU 117 HB3 -0.02 0.05 0.14 -0.04 1.99 2.11 3ii6A1 GLU 117 HG2 -0.02 -0.01 0.11 -0.04 2.34 2.37 3ii6A1 GLU 117 HG3 -0.03 0.01 -0.04 -0.04 2.34 2.25 3ii6A1 ASN 118 H -0.05 0.06 0.02 -0.55 8.53 8.02 3ii6A1 ASN 118 HA -0.04 0.20 0.70 -0.75 4.76 4.87 3ii6A1 ASN 118 HB2 -0.03 -0.03 0.05 -0.04 2.88 2.83 3ii6A1 ASN 118 HB3 -0.03 0.07 0.06 -0.04 2.79 2.85 3ii6A1 ASN 118 HD21 -0.03 0.04 0.06 -0.04 7.03 7.05 3ii6A1 ASN 118 HD22 -0.03 0.04 0.07 -0.04 7.74 7.78 3ii6A1 PRO 119 HA -0.11 0.12 0.45 -0.51 4.44 4.39 3ii6A1 PRO 119 HB2 -0.08 0.05 -0.13 -0.04 2.28 2.08 3ii6A1 PRO 119 HB3 -0.17 0.01 -0.06 -0.04 2.02 1.76 3ii6A1 PRO 119 HG2 -0.05 0.05 0.09 -0.04 2.03 2.08 3ii6A1 PRO 119 HG3 -0.10 0.17 0.05 -0.04 2.03 2.11 3ii6A1 PRO 119 HD2 -0.04 -0.02 0.21 -0.04 3.68 3.78 3ii6A1 PRO 119 HD3 -0.06 0.57 0.25 -0.04 3.65 4.37 3ii6A1 ALA 120 H -0.04 0.24 0.05 -0.55 8.40 8.11 3ii6A1 ALA 120 HA -0.03 0.11 0.22 -0.75 4.34 3.89 3ii6A1 ALA 120 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 3ii6A1 GLU 121 H -0.04 0.06 -1.06 -0.55 8.60 7.01 3ii6A1 GLU 121 HA -0.03 0.16 0.36 -0.75 4.29 4.02 3ii6A1 GLU 121 HB2 -0.03 -0.04 -0.15 -0.04 2.09 1.82 3ii6A1 GLU 121 HB3 -0.03 0.06 -0.25 -0.04 1.99 1.73 3ii6A1 GLU 121 HG2 -0.02 0.04 -0.07 -0.04 2.34 2.25 3ii6A1 GLU 121 HG3 -0.02 0.01 -0.11 -0.04 2.34 2.18 3ii6A1 VAL 122 H -0.04 0.29 0.04 -0.55 8.24 7.98 3ii6A1 VAL 122 HA -0.04 0.08 0.75 -0.75 4.13 4.17 3ii6A1 VAL 122 HB -0.05 0.03 -0.07 -0.04 2.12 1.99 3ii6A1 VAL 122 HG13 -0.04 0.00 0.05 -0.04 0.97 0.95 3ii6A1 VAL 122 HG23 -0.06 0.06 0.18 -0.04 0.95 1.09 3ii6A1 ILE 123 H -0.05 0.40 -0.06 -0.55 8.25 8.00 3ii6A1 ILE 123 HA -0.05 0.04 0.50 -0.75 4.18 3.91 3ii6A1 ILE 123 HB -0.04 0.05 -0.11 -0.04 1.89 1.75 3ii6A1 ILE 123 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.34 3ii6A1 ILE 123 HG13 -0.04 0.09 0.03 -0.04 1.21 1.24 3ii6A1 ILE 123 HG23 -0.04 0.03 -0.13 -0.04 0.93 0.74 3ii6A1 ILE 123 HD13 -0.02 0.02 -0.33 -0.04 0.88 0.51 3ii6A1 ARG 124 H -0.04 0.19 -0.35 -0.55 8.46 7.72 3ii6A1 ARG 124 HA -0.03 0.06 0.36 -0.75 4.34 3.98 3ii6A1 ARG 124 HB2 -0.03 0.16 0.27 -0.04 1.90 2.27 3ii6A1 ARG 124 HB3 -0.02 -0.01 -0.11 -0.04 1.80 1.61 3ii6A1 ARG 124 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 3ii6A1 ARG 124 HG3 -0.02 0.24 0.14 -0.04 1.67 1.99 3ii6A1 ARG 124 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 3ii6A1 ARG 124 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3ii6A1 GLU 125 H -0.03 0.31 -0.23 -0.55 8.60 8.11 3ii6A1 GLU 125 HA -0.01 0.05 0.42 -0.75 4.29 3.99 3ii6A1 GLU 125 HB2 -0.03 0.06 0.18 -0.04 2.09 2.25 3ii6A1 GLU 125 HB3 -0.04 0.06 0.20 -0.04 1.99 2.17 3ii6A1 GLU 125 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 3ii6A1 GLU 125 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 3ii6A1 LEU 126 H -0.05 0.76 -0.06 -0.55 8.37 8.47 3ii6A1 LEU 126 HA -0.08 0.01 0.40 -0.75 4.35 3.92 3ii6A1 LEU 126 HB2 -0.07 0.23 0.20 -0.04 1.64 1.96 3ii6A1 LEU 126 HB3 -0.08 0.10 0.17 -0.04 1.64 1.78 3ii6A1 LEU 126 HG -0.09 -0.01 -0.03 -0.04 1.64 1.47 3ii6A1 LEU 126 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 3ii6A1 LEU 126 HD23 -0.14 -0.01 -0.15 -0.04 0.89 0.54 3ii6A1 ILE 127 H -0.05 0.74 -0.23 -0.55 8.25 8.16 3ii6A1 ILE 127 HA -0.05 -0.04 0.22 -0.75 4.18 3.56 3ii6A1 ILE 127 HB -0.06 0.15 0.05 -0.04 1.89 1.99 3ii6A1 ILE 127 HG12 -0.17 -0.05 -0.03 -0.04 1.49 1.20 3ii6A1 ILE 127 HG13 -0.12 -0.01 0.02 -0.04 1.21 1.06 3ii6A1 ILE 127 HG23 -0.06 -0.02 0.08 -0.04 0.93 0.89 3ii6A1 ILE 127 HD13 -0.10 -0.01 -0.05 -0.04 0.88 0.67 3ii6A1 CYS 128 H 0.00 0.43 -0.45 -0.55 8.50 7.93 3ii6A1 CYS 128 HA -0.01 0.09 0.93 -0.75 4.58 4.83 3ii6A1 CYS 128 HB2 0.01 0.14 0.22 -0.04 2.97 3.29 3ii6A1 CYS 128 HB3 0.00 -0.07 0.05 -0.04 2.97 2.91 3ii6A1 TYR 129 H 0.12 0.62 0.05 -0.55 8.29 8.53 3ii6A1 TYR 129 HA -0.05 0.02 0.38 -0.75 4.56 4.16 3ii6A1 TYR 129 HB2 -0.05 0.01 0.14 -0.04 3.06 3.11 3ii6A1 TYR 129 HB3 -0.06 0.33 0.26 -0.04 2.98 3.46 3ii6A1 TYR 129 HD2 -0.06 0.02 -0.12 -0.04 7.15 6.95 3ii6A1 TYR 129 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.75 3ii6A1 CYS 130 H 0.05 0.15 -0.39 -0.55 8.50 7.76 3ii6A1 CYS 130 HA -0.01 0.13 0.56 -0.75 4.58 4.50 3ii6A1 CYS 130 HB2 -0.03 0.03 0.07 -0.04 2.97 3.00 3ii6A1 CYS 130 HB3 -0.03 0.01 -0.00 -0.04 2.97 2.90 3ii6A1 LEU 131 H -0.04 0.28 -0.17 -0.55 8.37 7.90 3ii6A1 LEU 131 HA -0.05 0.02 0.41 -0.75 4.35 3.98 3ii6A1 LEU 131 HB2 -0.04 0.19 0.15 -0.04 1.64 1.90 3ii6A1 LEU 131 HB3 -0.04 -0.03 0.02 -0.04 1.64 1.54 3ii6A1 LEU 131 HG -0.04 0.10 0.16 -0.04 1.64 1.82 3ii6A1 LEU 131 HD13 -0.03 -0.01 0.09 -0.04 0.93 0.94 3ii6A1 LEU 131 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 3ii6A1 ASP 132 H -0.11 0.30 -0.55 -0.55 8.40 7.49 3ii6A1 ASP 132 HA -0.09 0.04 0.35 -0.75 4.63 4.17 3ii6A1 ASP 132 HB2 -0.22 0.06 0.08 -0.04 2.71 2.59 3ii6A1 ASP 132 HB3 -0.17 -0.03 -0.07 -0.04 2.70 2.40 3ii6A1 THR 133 H -0.27 0.42 -0.15 -0.55 8.28 7.74 3ii6A1 THR 133 HA -0.21 0.03 0.67 -0.75 4.39 4.13 3ii6A1 THR 133 HB -0.18 0.05 0.30 -0.04 4.32 4.45 3ii6A1 THR 133 HG23 -0.10 -0.02 0.01 -0.04 1.22 1.07 3ii6A1 THR 134 H -0.08 0.93 0.08 -0.55 8.28 8.65 3ii6A1 THR 134 HA -0.04 0.01 0.28 -0.75 4.39 3.88 3ii6A1 THR 134 HB -0.03 -0.01 0.06 -0.04 4.32 4.30 3ii6A1 THR 134 HG23 -0.05 0.13 0.04 -0.04 1.22 1.30 3ii6A1 ALA 135 H -0.07 0.39 -0.42 -0.55 8.40 7.76 3ii6A1 ALA 135 HA -0.04 0.02 0.49 -0.75 4.34 4.06 3ii6A1 ALA 135 HB3 -0.05 0.03 0.13 -0.04 1.41 1.49 3ii6A1 GLU 136 H -0.08 0.59 -0.03 -0.55 8.60 8.54 3ii6A1 GLU 136 HA -0.05 0.00 0.61 -0.75 4.29 4.10 3ii6A1 GLU 136 HB2 -0.09 0.20 0.29 -0.04 2.09 2.45 3ii6A1 GLU 136 HB3 -0.07 -0.06 -0.04 -0.04 1.99 1.78 3ii6A1 GLU 136 HG2 -0.07 -0.07 0.08 -0.04 2.34 2.24 3ii6A1 GLU 136 HG3 -0.07 -0.03 0.12 -0.04 2.34 2.31 3ii6A1 ASN 137 H -0.05 0.52 -0.14 -0.55 8.53 8.31 3ii6A1 ASN 137 HA -0.02 0.03 0.56 -0.75 4.76 4.57 3ii6A1 ASN 137 HB2 -0.03 0.10 0.08 -0.04 2.88 2.98 3ii6A1 ASN 137 HB3 -0.02 -0.03 0.02 -0.04 2.79 2.73 3ii6A1 ASN 137 HD21 -0.06 -0.06 0.02 -0.04 7.03 6.89 3ii6A1 ASN 137 HD22 -0.06 0.27 -0.07 -0.04 7.74 7.83 3ii6A1 GLN 138 H -0.03 0.48 -0.20 -0.55 8.47 8.17 3ii6A1 GLN 138 HA -0.01 0.05 0.64 -0.75 4.36 4.29 3ii6A1 GLN 138 HB2 -0.02 0.23 0.35 -0.04 2.15 2.67 3ii6A1 GLN 138 HB3 -0.01 -0.04 -0.04 -0.04 2.02 1.88 3ii6A1 GLN 138 HG2 -0.01 0.01 0.10 -0.04 2.40 2.46 3ii6A1 GLN 138 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.35 3ii6A1 GLN 138 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 3ii6A1 GLN 138 HE22 -0.00 -0.07 0.19 -0.04 7.69 7.77 3ii6A1 ALA 139 H -0.02 0.62 -0.03 -0.55 8.40 8.42 3ii6A1 ALA 139 HA 0.00 0.02 0.51 -0.75 4.34 4.11 3ii6A1 ALA 139 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 3ii6A1 LYS 140 H -0.01 0.48 -0.22 -0.55 8.42 8.11 3ii6A1 LYS 140 HA 0.01 0.02 0.47 -0.75 4.32 4.07 3ii6A1 LYS 140 HB2 -0.03 0.00 0.14 -0.04 1.87 1.94 3ii6A1 LYS 140 HB3 -0.01 0.10 0.20 -0.04 1.79 2.04 3ii6A1 LYS 140 HG2 0.01 0.03 -0.10 -0.04 1.46 1.36 3ii6A1 LYS 140 HG3 0.05 -0.10 -0.01 -0.04 1.46 1.35 3ii6A1 LYS 140 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 3ii6A1 LYS 140 HD3 -0.03 0.01 0.03 -0.04 1.68 1.66 3ii6A1 LYS 140 HE2 -0.02 0.01 0.00 -0.04 2.99 2.95 3ii6A1 LYS 140 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3ii6A1 ASN 141 H 0.01 0.36 -0.46 -0.55 8.53 7.89 3ii6A1 ASN 141 HA 0.02 0.01 0.54 -0.75 4.76 4.58 3ii6A1 ASN 141 HB2 0.01 0.14 0.17 -0.04 2.88 3.16 3ii6A1 ASN 141 HB3 0.01 0.18 0.17 -0.04 2.79 3.11 3ii6A1 ASN 141 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.89 3ii6A1 ASN 141 HD22 0.00 0.05 -0.17 -0.04 7.74 7.58 3ii6A1 GLU 142 H 0.02 0.55 -0.03 -0.55 8.60 8.60 3ii6A1 GLU 142 HA 0.01 0.03 0.61 -0.75 4.29 4.19 3ii6A1 GLU 142 HB2 0.03 0.08 0.19 -0.04 2.09 2.35 3ii6A1 GLU 142 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 3ii6A1 GLU 142 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 3ii6A1 GLU 142 HG3 0.01 0.20 0.12 -0.04 2.34 2.62 3ii6A1 HIS 143 H 0.13 0.50 -0.19 -0.55 8.41 8.31 3ii6A1 HIS 143 HA -0.00 0.01 0.43 -0.75 4.63 4.31 3ii6A1 HIS 143 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.29 3ii6A1 HIS 143 HB3 -0.01 0.14 0.17 -0.04 3.20 3.46 3ii6A1 HIS 143 HD2 -0.01 0.07 -0.13 -0.04 6.97 6.86 3ii6A1 HIS 143 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 3ii6A1 LEU 144 H 0.08 0.49 -0.10 -0.55 8.37 8.29 3ii6A1 LEU 144 HA -0.10 0.00 0.40 -0.75 4.35 3.91 3ii6A1 LEU 144 HB2 0.03 0.09 0.23 -0.04 1.64 1.94 3ii6A1 LEU 144 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 3ii6A1 LEU 144 HG 0.17 0.10 0.11 -0.04 1.64 1.99 3ii6A1 LEU 144 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 3ii6A1 LEU 144 HD23 0.05 -0.02 0.04 -0.04 0.89 0.92 3ii6A1 GLN 145 H -0.02 0.58 -0.16 -0.55 8.47 8.32 3ii6A1 GLN 145 HA -0.02 -0.01 0.43 -0.75 4.36 4.00 3ii6A1 GLN 145 HB2 -0.01 0.07 0.18 -0.04 2.15 2.35 3ii6A1 GLN 145 HB3 -0.01 0.20 0.26 -0.04 2.02 2.43 3ii6A1 GLN 145 HG2 -0.01 -0.00 0.01 -0.04 2.40 2.36 3ii6A1 GLN 145 HG3 -0.01 -0.08 -0.08 -0.04 2.39 2.18 3ii6A1 GLN 145 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 3ii6A1 GLN 145 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 3ii6A1 LYS 146 H -0.06 0.52 -0.07 -0.55 8.42 8.26 3ii6A1 LYS 146 HA -0.04 0.01 0.56 -0.75 4.32 4.10 3ii6A1 LYS 146 HB2 -0.08 0.18 0.20 -0.04 1.87 2.13 3ii6A1 LYS 146 HB3 -0.07 -0.04 -0.02 -0.04 1.79 1.62 3ii6A1 LYS 146 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 3ii6A1 LYS 146 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 3ii6A1 LYS 146 HD2 -0.01 0.22 0.10 -0.04 1.69 1.96 3ii6A1 LYS 146 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 3ii6A1 LYS 146 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3ii6A1 LYS 146 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 3ii6A1 GLU 147 H -0.21 0.57 -0.05 -0.55 8.60 8.36 3ii6A1 GLU 147 HA -0.09 -0.00 0.52 -0.75 4.29 3.96 3ii6A1 GLU 147 HB2 -0.23 0.14 0.20 -0.04 2.09 2.16 3ii6A1 GLU 147 HB3 -0.08 0.01 -0.23 -0.04 1.99 1.64 3ii6A1 GLU 147 HG2 -0.27 0.04 0.04 -0.04 2.34 2.10 3ii6A1 GLU 147 HG3 -0.06 -0.01 0.00 -0.04 2.34 2.22 3ii6A1 ASN 148 H -0.06 0.69 -0.05 -0.55 8.53 8.56 3ii6A1 ASN 148 HA -0.02 0.01 0.66 -0.75 4.76 4.65 3ii6A1 ASN 148 HB2 -0.03 0.06 0.16 -0.04 2.88 3.03 3ii6A1 ASN 148 HB3 -0.02 0.13 0.23 -0.04 2.79 3.08 3ii6A1 ASN 148 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 3ii6A1 ASN 148 HD22 -0.03 -0.01 0.07 -0.04 7.74 7.74 3ii6A1 GLU 149 H -0.02 0.59 -0.09 -0.55 8.60 8.53 3ii6A1 GLU 149 HA 0.01 -0.00 0.53 -0.75 4.29 4.07 3ii6A1 GLU 149 HB2 -0.01 0.18 0.21 -0.04 2.09 2.42 3ii6A1 GLU 149 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 3ii6A1 GLU 149 HG2 -0.00 -0.08 0.07 -0.04 2.34 2.29 3ii6A1 GLU 149 HG3 -0.01 0.48 0.21 -0.04 2.34 2.98 3ii6A1 ARG 150 H -0.01 0.56 -0.00 -0.55 8.46 8.45 3ii6A1 ARG 150 HA 0.01 0.02 0.47 -0.75 4.34 4.08 3ii6A1 ARG 150 HB2 -0.02 0.09 0.18 -0.04 1.90 2.11 3ii6A1 ARG 150 HB3 -0.01 0.08 0.21 -0.04 1.80 2.03 3ii6A1 ARG 150 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.52 3ii6A1 ARG 150 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 3ii6A1 ARG 150 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 3ii6A1 ARG 150 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 3ii6A1 LEU 151 H 0.01 0.59 -0.26 -0.55 8.37 8.16 3ii6A1 LEU 151 HA 0.06 -0.02 0.20 -0.75 4.35 3.83 3ii6A1 LEU 151 HB2 0.01 0.25 0.28 -0.04 1.64 2.14 3ii6A1 LEU 151 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 3ii6A1 LEU 151 HG 0.00 0.01 0.07 -0.04 1.64 1.68 3ii6A1 LEU 151 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3ii6A1 LEU 151 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 3ii6A1 LEU 152 H 0.05 0.64 -0.02 -0.55 8.37 8.49 3ii6A1 LEU 152 HA 0.17 -0.01 0.52 -0.75 4.35 4.28 3ii6A1 LEU 152 HB2 0.04 0.38 0.26 -0.04 1.64 2.28 3ii6A1 LEU 152 HB3 0.06 0.04 0.10 -0.04 1.64 1.80 3ii6A1 LEU 152 HG 0.08 -0.03 0.04 -0.04 1.64 1.68 3ii6A1 LEU 152 HD13 0.07 -0.02 0.08 -0.04 0.93 1.01 3ii6A1 LEU 152 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 3ii6A1 ARG 153 H 0.06 0.59 -0.21 -0.55 8.46 8.35 3ii6A1 ARG 153 HA 0.06 0.01 0.36 -0.75 4.34 4.02 3ii6A1 ARG 153 HB2 0.03 -0.03 0.12 -0.04 1.90 1.98 3ii6A1 ARG 153 HB3 0.03 0.17 0.22 -0.04 1.80 2.18 3ii6A1 ARG 153 HG2 0.01 -0.01 -0.25 -0.04 1.67 1.38 3ii6A1 ARG 153 HG3 0.01 -0.06 0.04 -0.04 1.67 1.63 3ii6A1 ARG 153 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 3ii6A1 ARG 153 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3ii6A1 ASP 154 H 0.08 0.40 -0.21 -0.55 8.40 8.12 3ii6A1 ASP 154 HA 0.01 0.02 0.44 -0.75 4.63 4.34 3ii6A1 ASP 154 HB2 0.07 0.10 0.18 -0.04 2.71 3.02 3ii6A1 ASP 154 HB3 0.04 -0.07 0.04 -0.04 2.70 2.66 3ii6A1 TRP 155 H 0.26 0.78 0.06 -0.55 7.97 8.52 3ii6A1 TRP 155 HA -0.00 0.01 0.55 -0.75 4.62 4.43 3ii6A1 TRP 155 HB2 -0.01 0.03 0.14 -0.04 3.23 3.35 3ii6A1 TRP 155 HB3 -0.00 0.07 0.15 -0.04 3.23 3.41 3ii6A1 TRP 155 HD1 -0.01 -0.00 0.03 -0.04 7.22 7.20 3ii6A1 TRP 155 HE1 0.00 -0.00 -0.01 -0.04 10.20 10.15 3ii6A1 TRP 155 HE3 0.01 0.08 -0.10 -0.04 7.59 7.53 3ii6A1 TRP 155 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.41 3ii6A1 TRP 155 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.09 3ii6A1 TRP 155 HH2 0.02 0.00 -0.02 -0.04 7.19 7.16 3ii6A1 ASN 156 H 0.16 0.58 -0.12 -0.55 8.53 8.61 3ii6A1 ASN 156 HA -0.55 -0.01 0.52 -0.75 4.76 3.95 3ii6A1 ASN 156 HB2 0.04 0.15 0.18 -0.04 2.88 3.20 3ii6A1 ASN 156 HB3 -0.03 -0.06 0.03 -0.04 2.79 2.69 3ii6A1 ASN 156 HD21 0.28 -0.10 0.05 -0.04 7.03 7.21 3ii6A1 ASN 156 HD22 0.22 0.62 0.14 -0.04 7.74 8.67 3ii6A1 ASP 157 H -0.13 0.28 -0.60 -0.55 8.40 7.41 3ii6A1 ASP 157 HA -0.10 0.03 0.33 -0.75 4.63 4.13 3ii6A1 ASP 157 HB2 -0.04 0.38 0.27 -0.04 2.71 3.28 3ii6A1 ASP 157 HB3 -0.06 -0.02 0.17 -0.04 2.70 2.75 3ii6A1 VAL 158 H -0.13 0.54 0.18 -0.55 8.24 8.27 3ii6A1 VAL 158 HA -0.07 0.02 0.82 -0.75 4.13 4.14 3ii6A1 VAL 158 HB -0.18 0.03 0.01 -0.04 2.12 1.94 3ii6A1 VAL 158 HG13 -0.06 -0.02 0.07 -0.04 0.97 0.93 3ii6A1 VAL 158 HG23 -0.07 0.12 0.19 -0.04 0.95 1.14 3ii6A1 GLN 159 H -0.58 0.56 -0.24 -0.55 8.47 7.66 3ii6A1 GLN 159 HA -0.17 -0.02 0.36 -0.75 4.36 3.78 3ii6A1 GLN 159 HB2 -1.56 0.15 0.13 -0.04 2.15 0.83 3ii6A1 GLN 159 HB3 -0.69 0.08 0.10 -0.04 2.02 1.47 3ii6A1 GLN 159 HG2 -0.46 -0.00 0.00 -0.04 2.40 1.90 3ii6A1 GLN 159 HG3 -0.19 -0.01 -0.08 -0.04 2.39 2.07 3ii6A1 GLN 159 HE21 0.27 -0.02 0.03 -0.04 6.97 7.21 3ii6A1 GLN 159 HE22 0.08 0.01 0.01 -0.04 7.69 7.74 3ii6A1 GLY 160 H -0.22 0.44 -0.10 -0.55 8.43 8.00 3ii6A1 GLY 160 HA2 -0.09 0.01 0.50 -0.51 4.01 3.92 3ii6A1 GLY 160 HA3 -0.09 0.09 0.34 -0.51 4.01 3.83 3ii6A1 ARG 161 H -0.06 0.59 -0.05 -0.55 8.46 8.38 3ii6A1 ARG 161 HA -0.03 -0.01 0.32 -0.75 4.34 3.86 3ii6A1 ARG 161 HB2 -0.03 0.07 0.18 -0.04 1.90 2.08 3ii6A1 ARG 161 HB3 -0.00 0.01 0.25 -0.04 1.80 2.02 3ii6A1 ARG 161 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 3ii6A1 ARG 161 HG3 0.02 -0.03 -0.07 -0.04 1.67 1.55 3ii6A1 ARG 161 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.19 3ii6A1 ARG 161 HD3 -0.02 -0.02 0.14 -0.04 3.22 3.28 3ii6A1 PHE 162 H 0.10 0.61 -0.22 -0.55 8.34 8.28 3ii6A1 PHE 162 HA -0.05 -0.04 0.16 -0.75 4.62 3.95 3ii6A1 PHE 162 HB2 -0.06 -0.05 0.11 -0.04 3.15 3.11 3ii6A1 PHE 162 HB3 -0.09 0.22 0.21 -0.04 3.06 3.35 3ii6A1 PHE 162 HD2 -0.03 0.01 0.01 -0.04 7.28 7.23 3ii6A1 PHE 162 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.32 3ii6A1 PHE 162 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 3ii6A1 GLU 163 H -0.09 0.54 0.12 -0.55 8.60 8.63 3ii6A1 GLU 163 HA -0.55 -0.05 0.70 -0.75 4.29 3.63 3ii6A1 GLU 163 HB2 -0.11 0.14 0.11 -0.04 2.09 2.19 3ii6A1 GLU 163 HB3 -0.14 -0.07 0.02 -0.04 1.99 1.76 3ii6A1 GLU 163 HG2 -0.10 -0.08 0.08 -0.04 2.34 2.21 3ii6A1 GLU 163 HG3 -0.01 0.09 0.19 -0.04 2.34 2.57 3ii6A1 LYS 164 H -0.10 0.62 -0.15 -0.55 8.42 8.24 3ii6A1 LYS 164 HA -0.08 -0.00 0.66 -0.75 4.32 4.15 3ii6A1 LYS 164 HB2 -0.05 0.20 0.21 -0.04 1.87 2.19 3ii6A1 LYS 164 HB3 -0.05 -0.08 0.04 -0.04 1.79 1.67 3ii6A1 LYS 164 HG2 -0.05 -0.06 0.06 -0.04 1.46 1.37 3ii6A1 LYS 164 HG3 -0.06 -0.01 0.05 -0.04 1.46 1.40 3ii6A1 LYS 164 HD2 -0.05 0.09 -0.18 -0.04 1.69 1.51 3ii6A1 LYS 164 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.55 3ii6A1 LYS 164 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 3ii6A1 LYS 164 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3ii6A1 CYS 165 H -0.10 0.60 0.01 -0.55 8.50 8.47 3ii6A1 CYS 165 HA -0.06 -0.02 0.54 -0.75 4.58 4.29 3ii6A1 CYS 165 HB2 -0.01 0.14 0.18 -0.04 2.97 3.24 3ii6A1 CYS 165 HB3 -0.00 -0.08 0.03 -0.04 2.97 2.88 3ii6A1 VAL 166 H -0.36 0.62 0.13 -0.55 8.24 8.08 3ii6A1 VAL 166 HA -0.14 0.01 0.64 -0.75 4.13 3.89 3ii6A1 VAL 166 HB -0.46 0.10 0.23 -0.04 2.12 1.95 3ii6A1 VAL 166 HG13 -0.17 -0.01 -0.09 -0.04 0.97 0.66 3ii6A1 VAL 166 HG23 -0.69 0.01 0.05 -0.04 0.95 0.27 3ii6A1 SER 167 H -0.14 0.54 -0.15 -0.55 8.46 8.16 3ii6A1 SER 167 HA -0.07 0.03 0.42 -0.75 4.49 4.11 3ii6A1 SER 167 HB2 -0.07 0.12 0.09 -0.04 3.95 4.06 3ii6A1 SER 167 HB3 -0.05 -0.06 -0.01 -0.04 3.93 3.76 3ii6A1 ALA 168 H -0.07 0.39 -0.18 -0.55 8.40 8.00 3ii6A1 ALA 168 HA -0.04 0.04 0.32 -0.75 4.34 3.90 3ii6A1 ALA 168 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 3ii6A1 LYS 169 H -0.05 0.50 -0.20 -0.55 8.42 8.11 3ii6A1 LYS 169 HA -0.02 0.02 0.37 -0.75 4.32 3.93 3ii6A1 LYS 169 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.89 3ii6A1 LYS 169 HB3 -0.03 0.25 0.24 -0.04 1.79 2.20 3ii6A1 LYS 169 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 3ii6A1 LYS 169 HG3 -0.02 0.09 -0.32 -0.04 1.46 1.17 3ii6A1 LYS 169 HD2 -0.00 -0.09 0.02 -0.04 1.69 1.58 3ii6A1 LYS 169 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 3ii6A1 LYS 169 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 3ii6A1 LYS 169 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 3ii6A1 GLU 170 H -0.04 0.48 -0.29 -0.55 8.60 8.20 3ii6A1 GLU 170 HA -0.02 0.02 0.36 -0.75 4.29 3.90 3ii6A1 GLU 170 HB2 -0.04 0.12 0.06 -0.04 2.09 2.20 3ii6A1 GLU 170 HB3 -0.02 -0.07 0.13 -0.04 1.99 1.98 3ii6A1 GLU 170 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.24 3ii6A1 GLU 170 HG3 -0.05 0.22 0.11 -0.04 2.34 2.58 3ii6A1 ALA 171 H -0.03 0.40 -0.56 -0.55 8.40 7.66 3ii6A1 ALA 171 HA -0.02 0.10 0.76 -0.75 4.34 4.43 3ii6A1 ALA 171 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 3ii6A1 LEU 172 H -0.02 0.39 -0.21 -0.55 8.37 7.97 3ii6A1 LEU 172 HA -0.04 0.04 0.24 -0.75 4.35 3.84 3ii6A1 LEU 172 HB2 -0.03 0.09 0.13 -0.04 1.64 1.79 3ii6A1 LEU 172 HB3 -0.02 0.19 0.23 -0.04 1.64 2.00 3ii6A1 LEU 172 HG -0.04 -0.05 -0.26 -0.04 1.64 1.25 3ii6A1 LEU 172 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.84 3ii6A1 LEU 172 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 3ii6A1 GLU 173 H -0.00 0.26 -0.02 -0.55 8.60 8.29 3ii6A1 GLU 173 HA -0.00 0.04 0.43 -0.75 4.29 4.00 3ii6A1 GLU 173 HB2 0.05 0.06 0.14 -0.04 2.09 2.29 3ii6A1 GLU 173 HB3 0.05 -0.00 0.10 -0.04 1.99 2.10 3ii6A1 GLU 173 HG2 0.22 0.00 -0.21 -0.04 2.34 2.31 3ii6A1 GLU 173 HG3 0.26 -0.04 0.04 -0.04 2.34 2.56 3ii6A1 THR 174 H 0.02 0.19 -0.25 -0.55 8.28 7.69 3ii6A1 THR 174 HA 0.11 0.01 0.31 -0.75 4.39 4.07 3ii6A1 THR 174 HB -0.00 0.06 0.05 -0.04 4.32 4.39 3ii6A1 THR 174 HG23 -0.01 0.01 -0.23 -0.04 1.22 0.94 3ii6A1 ASP 175 H -0.03 0.36 -0.13 -0.55 8.40 8.05 3ii6A1 ASP 175 HA -0.06 0.02 0.75 -0.75 4.63 4.58 3ii6A1 ASP 175 HB2 -0.05 0.29 0.22 -0.04 2.71 3.14 3ii6A1 ASP 175 HB3 -0.08 0.22 0.24 -0.04 2.70 3.03 3ii6A1 LEU 176 H -0.19 0.68 0.04 -0.55 8.37 8.35 3ii6A1 LEU 176 HA -0.65 0.01 0.63 -0.75 4.35 3.59 3ii6A1 LEU 176 HB2 -0.37 0.19 0.30 -0.04 1.64 1.72 3ii6A1 LEU 176 HB3 -0.97 -0.05 0.10 -0.04 1.64 0.69 3ii6A1 LEU 176 HG -0.18 0.20 0.09 -0.04 1.64 1.72 3ii6A1 LEU 176 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 3ii6A1 LEU 176 HD23 -0.20 -0.01 0.03 -0.04 0.89 0.66 3ii6A1 TYR 177 H -0.33 0.60 0.12 -0.55 8.29 8.13 3ii6A1 TYR 177 HA -0.15 -0.04 0.49 -0.75 4.56 4.11 3ii6A1 TYR 177 HB2 -0.08 0.09 0.16 -0.04 3.06 3.18 3ii6A1 TYR 177 HB3 -0.03 -0.03 -0.12 -0.04 2.98 2.76 3ii6A1 TYR 177 HD2 0.01 0.05 -0.04 -0.04 7.15 7.14 3ii6A1 TYR 177 HE2 0.05 -0.01 -0.00 -0.04 6.85 6.84 3ii6A1 LYS 178 H -0.05 0.52 -0.36 -0.55 8.42 7.97 3ii6A1 LYS 178 HA 0.03 0.01 0.70 -0.75 4.32 4.31 3ii6A1 LYS 178 HB2 -0.04 0.17 0.22 -0.04 1.87 2.18 3ii6A1 LYS 178 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.76 3ii6A1 LYS 178 HG2 0.01 -0.08 0.07 -0.04 1.46 1.42 3ii6A1 LYS 178 HG3 0.01 0.29 0.13 -0.04 1.46 1.85 3ii6A1 LYS 178 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 3ii6A1 LYS 178 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 3ii6A1 LYS 178 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 3ii6A1 LYS 178 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3ii6A1 ARG 179 H -0.22 0.46 -0.13 -0.55 8.46 8.01 3ii6A1 ARG 179 HA 0.00 0.02 0.37 -0.75 4.34 3.98 3ii6A1 ARG 179 HB2 -0.27 0.05 0.23 -0.04 1.90 1.86 3ii6A1 ARG 179 HB3 0.05 -0.06 -0.00 -0.04 1.80 1.74 3ii6A1 ARG 179 HG2 -0.04 -0.06 0.05 -0.04 1.67 1.58 3ii6A1 ARG 179 HG3 -0.14 0.41 0.20 -0.04 1.67 2.11 3ii6A1 ARG 179 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.14 3ii6A1 ARG 179 HD3 -0.06 0.00 -0.01 -0.04 3.22 3.11 3ii6A1 PHE 180 H -0.19 0.63 0.08 -0.55 8.34 8.31 3ii6A1 PHE 180 HA -0.02 -0.00 0.62 -0.75 4.62 4.46 3ii6A1 PHE 180 HB2 -0.05 0.12 0.11 -0.04 3.15 3.29 3ii6A1 PHE 180 HB3 -0.04 -0.05 0.01 -0.04 3.06 2.93 3ii6A1 PHE 180 HD2 -0.21 -0.05 -0.08 -0.04 7.28 6.90 3ii6A1 PHE 180 HE2 -0.13 -0.00 -0.02 -0.04 7.38 7.19 3ii6A1 PHE 180 HZ -0.08 0.00 0.00 -0.04 7.32 7.20 3ii6A1 ILE 181 H 0.15 0.63 -0.16 -0.55 8.25 8.32 3ii6A1 ILE 181 HA 0.11 -0.04 0.47 -0.75 4.18 3.96 3ii6A1 ILE 181 HB 0.08 0.16 0.23 -0.04 1.89 2.31 3ii6A1 ILE 181 HG12 0.11 -0.08 0.04 -0.04 1.49 1.53 3ii6A1 ILE 181 HG13 0.20 0.05 0.09 -0.04 1.21 1.51 3ii6A1 ILE 181 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.84 3ii6A1 ILE 181 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.89 3ii6A1 LEU 182 H 0.07 0.44 -0.17 -0.55 8.37 8.16 3ii6A1 LEU 182 HA 0.04 0.01 0.36 -0.75 4.35 4.01 3ii6A1 LEU 182 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 3ii6A1 LEU 182 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 3ii6A1 LEU 182 HG 0.03 0.07 0.15 -0.04 1.64 1.86 3ii6A1 LEU 182 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 3ii6A1 LEU 182 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 3ii6A1 VAL 183 H 0.09 0.43 -0.25 -0.55 8.24 7.96 3ii6A1 VAL 183 HA 0.03 0.04 0.41 -0.75 4.13 3.85 3ii6A1 VAL 183 HB 0.08 0.09 0.22 -0.04 2.12 2.47 3ii6A1 VAL 183 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 3ii6A1 VAL 183 HG23 0.07 0.04 0.06 -0.04 0.95 1.09 3ii6A1 LEU 184 H 0.06 0.48 -0.08 -0.55 8.37 8.28 3ii6A1 LEU 184 HA 0.01 -0.00 0.32 -0.75 4.35 3.92 3ii6A1 LEU 184 HB2 0.05 0.07 0.21 -0.04 1.64 1.93 3ii6A1 LEU 184 HB3 0.02 -0.05 0.05 -0.04 1.64 1.62 3ii6A1 LEU 184 HG 0.02 0.11 0.13 -0.04 1.64 1.85 3ii6A1 LEU 184 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3ii6A1 LEU 184 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.81 3ii6A1 ASN 185 H 0.04 0.79 0.02 -0.55 8.53 8.83 3ii6A1 ASN 185 HA 0.02 -0.01 0.46 -0.75 4.76 4.47 3ii6A1 ASN 185 HB2 0.02 0.09 0.09 -0.04 2.88 3.05 3ii6A1 ASN 185 HB3 0.02 -0.06 0.08 -0.04 2.79 2.78 3ii6A1 ASN 185 HD21 0.03 -0.04 0.00 -0.04 7.03 6.98 3ii6A1 ASN 185 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.69 3ii6A1 GLU 186 H 0.02 0.54 -0.26 -0.55 8.60 8.36 3ii6A1 GLU 186 HA 0.01 0.00 0.74 -0.75 4.29 4.29 3ii6A1 GLU 186 HB2 0.02 0.25 0.24 -0.04 2.09 2.55 3ii6A1 GLU 186 HB3 0.01 -0.07 -0.08 -0.04 1.99 1.81 3ii6A1 GLU 186 HG2 0.01 -0.07 0.08 -0.04 2.34 2.33 3ii6A1 GLU 186 HG3 0.02 0.03 0.11 -0.04 2.34 2.46 3ii6A1 LYS 187 H 0.01 0.57 -0.03 -0.55 8.42 8.42 3ii6A1 LYS 187 HA 0.00 -0.02 0.49 -0.75 4.32 4.05 3ii6A1 LYS 187 HB2 0.00 0.24 0.27 -0.04 1.87 2.34 3ii6A1 LYS 187 HB3 -0.00 -0.09 0.06 -0.04 1.79 1.72 3ii6A1 LYS 187 HG2 -0.00 0.16 0.05 -0.04 1.46 1.62 3ii6A1 LYS 187 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 3ii6A1 LYS 187 HD2 -0.00 -0.04 0.07 -0.04 1.69 1.67 3ii6A1 LYS 187 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 3ii6A1 LYS 187 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 3ii6A1 LYS 187 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3ii6A1 LYS 188 H 0.01 0.37 -0.36 -0.55 8.42 7.88 3ii6A1 LYS 188 HA 0.00 -0.00 0.38 -0.75 4.32 3.94 3ii6A1 LYS 188 HB2 0.01 0.08 0.13 -0.04 1.87 2.04 3ii6A1 LYS 188 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 3ii6A1 LYS 188 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.35 3ii6A1 LYS 188 HG3 0.01 0.26 -0.03 -0.04 1.46 1.66 3ii6A1 LYS 188 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 3ii6A1 LYS 188 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3ii6A1 LYS 188 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 3ii6A1 LYS 188 HE3 0.02 -0.03 -0.13 -0.04 2.99 2.81 3ii6A1 THR 189 H 0.01 0.56 -0.03 -0.55 8.28 8.27 3ii6A1 THR 189 HA 0.01 -0.01 0.51 -0.75 4.39 4.14 3ii6A1 THR 189 HB 0.01 0.26 0.20 -0.04 4.32 4.75 3ii6A1 THR 189 HG23 0.01 -0.03 0.01 -0.04 1.22 1.17 3ii6A1 LYS 190 H 0.01 0.33 -0.51 -0.55 8.42 7.69 3ii6A1 LYS 190 HA 0.01 0.03 0.32 -0.75 4.32 3.93 3ii6A1 LYS 190 HB2 0.01 0.16 0.18 -0.04 1.87 2.18 3ii6A1 LYS 190 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 3ii6A1 LYS 190 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 3ii6A1 LYS 190 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 3ii6A1 LYS 190 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 3ii6A1 LYS 190 HD3 0.01 0.00 -0.08 -0.04 1.68 1.58 3ii6A1 LYS 190 HE2 0.01 -0.09 0.10 -0.04 2.99 2.97 3ii6A1 LYS 190 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 3ii6A1 ILE 191 H 0.01 0.55 0.10 -0.55 8.25 8.36 3ii6A1 ILE 191 HA 0.03 -0.02 0.49 -0.75 4.18 3.93 3ii6A1 ILE 191 HB -0.00 0.13 0.21 -0.04 1.89 2.19 3ii6A1 ILE 191 HG12 0.01 -0.04 0.17 -0.04 1.49 1.59 3ii6A1 ILE 191 HG13 0.00 0.06 0.07 -0.04 1.21 1.31 3ii6A1 ILE 191 HG23 0.00 -0.02 0.01 -0.04 0.93 0.88 3ii6A1 ILE 191 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 3ii6A1 ARG 192 H 0.01 0.54 -0.24 -0.55 8.46 8.22 3ii6A1 ARG 192 HA 0.03 -0.01 0.11 -0.75 4.34 3.72 3ii6A1 ARG 192 HB2 0.01 0.09 0.12 -0.04 1.90 2.08 3ii6A1 ARG 192 HB3 0.02 -0.05 0.00 -0.04 1.80 1.74 3ii6A1 ARG 192 HG2 -0.03 -0.05 -0.00 -0.04 1.67 1.55 3ii6A1 ARG 192 HG3 -0.01 0.22 0.07 -0.04 1.67 1.91 3ii6A1 ARG 192 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 3ii6A1 ARG 192 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3ii6A1 SER 193 H 0.03 0.41 -0.35 -0.55 8.46 8.00 3ii6A1 SER 193 HA 0.03 0.01 0.42 -0.75 4.49 4.19 3ii6A1 SER 193 HB2 0.02 0.15 0.22 -0.04 3.95 4.30 3ii6A1 SER 193 HB3 0.02 0.08 0.26 -0.04 3.93 4.25 3ii6A1 LEU 194 H 0.03 0.62 0.10 -0.55 8.37 8.57 3ii6A1 LEU 194 HA 0.01 -0.00 0.44 -0.75 4.35 4.05 3ii6A1 LEU 194 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 3ii6A1 LEU 194 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 3ii6A1 LEU 194 HG 0.02 0.07 0.09 -0.04 1.64 1.77 3ii6A1 LEU 194 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3ii6A1 LEU 194 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 3ii6A1 HIS 195 H 0.13 0.58 -0.26 -0.55 8.41 8.31 3ii6A1 HIS 195 HA 0.00 0.04 0.67 -0.75 4.63 4.59 3ii6A1 HIS 195 HB2 0.00 0.03 0.09 -0.04 3.26 3.34 3ii6A1 HIS 195 HB3 0.00 0.08 0.12 -0.04 3.20 3.36 3ii6A1 HIS 195 HD2 0.00 0.02 -0.27 -0.04 6.97 6.67 3ii6A1 HIS 195 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 3ii6A1 ASN 196 H 0.12 0.70 0.07 -0.55 8.53 8.88 3ii6A1 ASN 196 HA 0.02 0.02 0.64 -0.75 4.76 4.68 3ii6A1 ASN 196 HB2 0.07 0.18 0.24 -0.04 2.88 3.32 3ii6A1 ASN 196 HB3 0.03 0.09 0.03 -0.04 2.79 2.89 3ii6A1 ASN 196 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 3ii6A1 ASN 196 HD22 0.01 0.02 -0.13 -0.04 7.74 7.60 3ii6A1 LYS 197 H -0.00 0.48 -0.28 -0.55 8.42 8.06 3ii6A1 LYS 197 HA -0.02 0.04 0.60 -0.75 4.32 4.19 3ii6A1 LYS 197 HB2 -0.01 0.09 0.14 -0.04 1.87 2.04 3ii6A1 LYS 197 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 3ii6A1 LYS 197 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.40 3ii6A1 LYS 197 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 3ii6A1 LYS 197 HD2 0.01 0.04 -0.18 -0.04 1.69 1.52 3ii6A1 LYS 197 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3ii6A1 LYS 197 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 3ii6A1 LYS 197 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3ii6A1 LEU 198 H -0.07 0.38 -0.21 -0.55 8.37 7.92 3ii6A1 LEU 198 HA -0.05 -0.02 0.31 -0.75 4.35 3.83 3ii6A1 LEU 198 HB2 -0.08 0.25 0.30 -0.04 1.64 2.07 3ii6A1 LEU 198 HB3 -0.20 0.11 0.19 -0.04 1.64 1.70 3ii6A1 LEU 198 HG -0.07 -0.00 0.03 -0.04 1.64 1.55 3ii6A1 LEU 198 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 3ii6A1 LEU 198 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 3ii6A1 LEU 199 H -0.15 0.24 -0.42 -0.55 8.37 7.50 3ii6A1 LEU 199 HA -0.10 0.02 0.36 -0.75 4.35 3.87 3ii6A1 LEU 199 HB2 -0.05 0.07 0.18 -0.04 1.64 1.80 3ii6A1 LEU 199 HB3 -0.04 -0.05 -0.11 -0.04 1.64 1.41 3ii6A1 LEU 199 HG -0.31 0.20 0.09 -0.04 1.64 1.57 3ii6A1 LEU 199 HD13 0.05 -0.04 -0.01 -0.04 0.93 0.89 3ii6A1 LEU 199 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 3ii6A1 ASN 200 H -0.04 0.47 -0.02 -0.55 8.53 8.40 3ii6A1 ASN 200 HA -0.02 0.01 0.60 -0.75 4.76 4.60 3ii6A1 ASN 200 HB2 -0.01 0.03 0.19 -0.04 2.88 3.04 3ii6A1 ASN 200 HB3 -0.01 -0.08 0.14 -0.04 2.79 2.80 3ii6A1 ASN 200 HD21 0.00 -0.12 0.06 -0.04 7.03 6.93 3ii6A1 ASN 200 HD22 -0.01 0.06 0.08 -0.04 7.74 7.83 3ii6A1 ALA 201 H -0.04 0.34 -0.63 -0.55 8.40 7.53 3ii6A1 ALA 201 HA -0.02 -0.04 -0.11 -0.75 4.34 3.42 3ii6A1 ALA 201 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.39