============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 4 0.840 46.688 99.416 55.575 -99.200 -91.000 PHE 5 1.000 45.338 94.920 63.640 -99.200 -91.000 TYR 11 0.840 22.872 89.273 56.416 -99.200 -91.000 TYR 29 0.840 52.068 87.888 50.827 -99.200 -91.000 PHE 31 1.000 48.141 86.127 56.668 -99.200 -91.000 PHE 34 1.000 35.761 85.353 57.744 -99.200 -91.000 TYR 35 0.840 39.025 83.802 66.359 -99.200 -91.000 PHE 67 1.000 48.094 89.129 63.935 -99.200 -91.000 PHE 82 1.000 43.358 89.469 62.038 -99.200 -91.000 HIS 94 0.900 40.852 89.970 66.759 -99.200 -91.000 TYR 109 0.840 48.765 103.185 59.030 -99.200 -91.000 HIS 112 0.900 37.447 102.321 63.758 -99.200 -91.000 TYR 117 0.840 29.083 99.245 72.536 -99.200 -91.000 HIS 126 0.900 16.514 107.825 73.557 -99.200 -91.000 TYR 128 0.840 21.015 109.170 76.376 -99.200 -91.000 PHE 130 1.000 21.955 99.720 74.665 -99.200 -91.000 TYR 138 0.840 26.331 77.901 73.597 -99.200 -91.000 TRP 143 1.040 33.345 78.365 84.403 -99.200 -91.000 TRP6 143 1.020 34.205 78.995 86.515 -99.200 -91.000 PHE 144 1.000 24.610 77.700 84.280 -99.200 -91.000 TYR 148 0.840 25.100 85.255 81.926 -99.200 -91.000 TYR 149 0.840 20.697 87.289 88.041 -99.200 -91.000 HIS 161 0.900 17.849 101.284 77.583 -99.200 -91.000 PHE 165 1.000 28.999 92.557 72.715 -99.200 -91.000 TYR 175 0.840 27.444 80.254 64.229 -99.200 -91.000 PHE 197 1.000 15.920 87.287 81.374 -99.200 -91.000 TYR 220 0.840 5.756 92.423 79.141 -99.200 -91.000 PHE 229 1.000 13.208 85.960 69.164 -99.200 -91.000 HIS 234 0.900 18.984 84.837 67.028 -99.200 -91.000 HIS 243 0.900 14.391 108.673 78.270 -99.200 -91.000 TYR 249 0.840 12.423 102.178 66.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p6iA1 MET 1 HA 0.03 0.36 0.07 -0.75 4.52 4.22 2p6iA1 MET 1 HB2 0.01 0.15 -0.13 -0.04 2.15 2.15 2p6iA1 MET 1 HB3 0.02 -0.06 -0.17 -0.04 2.03 1.78 2p6iA1 MET 1 HG2 0.02 -0.11 0.04 -0.04 2.63 2.53 2p6iA1 MET 1 HG3 0.02 -0.05 0.25 -0.04 2.56 2.74 2p6iA1 MET 1 HE3 0.01 -0.01 0.12 -0.04 2.10 2.17 2p6iA1 VAL 2 H 0.01 0.33 0.39 -0.55 8.24 8.42 2p6iA1 VAL 2 HA -0.02 0.14 0.83 -0.75 4.13 4.32 2p6iA1 VAL 2 HB 0.00 0.05 -0.18 -0.04 2.12 1.96 2p6iA1 VAL 2 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.79 2p6iA1 VAL 2 HG23 -0.31 -0.02 -0.20 -0.04 0.95 0.37 2p6iA1 LEU 3 H -0.07 0.71 0.35 -0.55 8.37 8.81 2p6iA1 LEU 3 HA -0.05 0.30 1.12 -0.75 4.35 4.97 2p6iA1 LEU 3 HB2 -0.07 0.01 -0.10 -0.04 1.64 1.44 2p6iA1 LEU 3 HB3 -0.02 0.02 0.04 -0.04 1.64 1.64 2p6iA1 LEU 3 HG -0.40 -0.07 -0.53 -0.04 1.64 0.60 2p6iA1 LEU 3 HD13 -0.14 0.02 -0.22 -0.04 0.93 0.54 2p6iA1 LEU 3 HD23 -0.12 -0.03 -0.18 -0.04 0.89 0.51 2p6iA1 TYR 4 H 0.10 0.79 0.40 -0.55 8.29 9.03 2p6iA1 TYR 4 HA 0.16 0.18 1.08 -0.75 4.56 5.22 2p6iA1 TYR 4 HB2 0.03 0.02 0.11 -0.04 3.06 3.18 2p6iA1 TYR 4 HB3 0.05 -0.06 -0.14 -0.04 2.98 2.80 2p6iA1 TYR 4 HD2 0.05 0.02 -0.19 -0.04 7.15 7.00 2p6iA1 TYR 4 HE2 -0.21 0.01 -0.14 -0.04 6.85 6.47 2p6iA1 PHE 5 H 0.42 0.83 0.40 -0.55 8.34 9.44 2p6iA1 PHE 5 HA 0.18 0.22 0.87 -0.75 4.62 5.14 2p6iA1 PHE 5 HB2 0.06 -0.04 0.23 -0.04 3.15 3.36 2p6iA1 PHE 5 HB3 0.06 -0.07 0.00 -0.04 3.06 3.01 2p6iA1 PHE 5 HD2 0.16 0.06 -0.10 -0.04 7.28 7.36 2p6iA1 PHE 5 HE2 -0.09 -0.01 -0.14 -0.04 7.38 7.11 2p6iA1 PHE 5 HZ -0.06 0.03 -0.37 -0.04 7.32 6.88 2p6iA1 ILE 6 H 0.06 0.59 0.15 -0.55 8.25 8.50 2p6iA1 ILE 6 HA 0.05 0.16 1.17 -0.75 4.18 4.80 2p6iA1 ILE 6 HB 0.00 -0.02 0.04 -0.04 1.89 1.86 2p6iA1 ILE 6 HG12 0.04 -0.02 -0.24 -0.04 1.49 1.23 2p6iA1 ILE 6 HG13 0.11 -0.05 -0.43 -0.04 1.21 0.79 2p6iA1 ILE 6 HG23 -0.01 0.05 -0.13 -0.04 0.93 0.79 2p6iA1 ILE 6 HD13 -0.06 0.04 -0.10 -0.04 0.88 0.72 2p6iA1 GLY 7 H 0.02 0.58 0.25 -0.55 8.43 8.73 2p6iA1 GLY 7 HA2 -0.02 0.09 0.57 -0.51 4.01 4.13 2p6iA1 GLY 7 HA3 0.02 -0.03 0.40 -0.51 4.01 3.90 2p6iA1 LEU 8 H -0.01 0.62 0.25 -0.55 8.37 8.69 2p6iA1 LEU 8 HA 0.02 0.14 0.74 -0.75 4.35 4.49 2p6iA1 LEU 8 HB2 0.04 0.00 -0.09 -0.04 1.64 1.55 2p6iA1 LEU 8 HB3 0.06 -0.07 -0.06 -0.04 1.64 1.53 2p6iA1 LEU 8 HG -0.04 0.03 -0.12 -0.04 1.64 1.46 2p6iA1 LEU 8 HD13 0.14 -0.03 -0.20 -0.04 0.93 0.80 2p6iA1 LEU 8 HD23 0.02 0.02 -0.13 -0.04 0.89 0.75 2p6iA1 GLY 9 H 0.03 0.34 -0.07 -0.55 8.43 8.18 2p6iA1 GLY 9 HA2 0.05 0.16 0.23 -0.51 4.01 3.94 2p6iA1 GLY 9 HA3 0.05 0.18 0.52 -0.51 4.01 4.24 2p6iA1 LEU 10 H 0.07 0.14 0.12 -0.55 8.37 8.14 2p6iA1 LEU 10 HA 0.08 0.00 0.24 -0.75 4.35 3.92 2p6iA1 LEU 10 HB2 0.09 -0.03 0.02 -0.04 1.64 1.68 2p6iA1 LEU 10 HB3 0.08 0.17 -0.16 -0.04 1.64 1.69 2p6iA1 LEU 10 HG 0.05 0.00 -0.11 -0.04 1.64 1.55 2p6iA1 LEU 10 HD13 0.03 -0.01 -0.21 -0.04 0.93 0.70 2p6iA1 LEU 10 HD23 0.05 -0.03 -0.42 -0.04 0.89 0.45 2p6iA1 TYR 11 H 0.15 0.00 0.03 -0.55 8.29 7.93 2p6iA1 TYR 11 HA 0.01 0.21 1.22 -0.75 4.56 5.25 2p6iA1 TYR 11 HB2 0.01 0.23 -0.33 -0.04 3.06 2.93 2p6iA1 TYR 11 HB3 0.01 0.01 -0.20 -0.04 2.98 2.76 2p6iA1 TYR 11 HD2 0.00 0.04 -0.10 -0.04 7.15 7.05 2p6iA1 TYR 11 HE2 0.00 0.06 -0.08 -0.04 6.85 6.79 2p6iA1 ASP 12 H 0.10 0.11 0.08 -0.55 8.40 8.14 2p6iA1 ASP 12 HA -0.15 0.22 0.65 -0.75 4.63 4.59 2p6iA1 ASP 12 HB2 -0.05 -0.05 0.06 -0.04 2.71 2.63 2p6iA1 ASP 12 HB3 -0.17 0.16 -0.20 -0.04 2.70 2.45 2p6iA1 GLU 13 H -0.04 0.18 0.06 -0.55 8.60 8.25 2p6iA1 GLU 13 HA 0.01 0.13 0.30 -0.75 4.29 3.98 2p6iA1 GLU 13 HB2 -0.00 0.10 0.04 -0.04 2.09 2.19 2p6iA1 GLU 13 HB3 -0.02 -0.08 0.01 -0.04 1.99 1.86 2p6iA1 GLU 13 HG2 -0.00 0.07 -0.21 -0.04 2.34 2.15 2p6iA1 GLU 13 HG3 -0.01 0.13 -0.09 -0.04 2.34 2.33 2p6iA1 ARG 14 H 0.02 0.00 -0.43 -0.55 8.46 7.50 2p6iA1 ARG 14 HA 0.01 0.20 0.52 -0.75 4.34 4.32 2p6iA1 ARG 14 HB2 0.03 -0.05 -0.00 -0.04 1.90 1.84 2p6iA1 ARG 14 HB3 0.02 0.05 0.09 -0.04 1.80 1.93 2p6iA1 ARG 14 HG2 0.01 0.07 -0.05 -0.04 1.67 1.66 2p6iA1 ARG 14 HG3 0.01 -0.08 -0.03 -0.04 1.67 1.53 2p6iA1 ARG 14 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 2p6iA1 ARG 14 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 2p6iA1 ASP 15 H 0.04 0.52 -0.29 -0.55 8.40 8.11 2p6iA1 ASP 15 HA 0.04 0.11 0.59 -0.75 4.63 4.61 2p6iA1 ASP 15 HB2 0.05 0.31 0.15 -0.04 2.71 3.19 2p6iA1 ASP 15 HB3 0.05 -0.21 0.23 -0.04 2.70 2.74 2p6iA1 ILE 16 H 0.02 0.16 -0.50 -0.55 8.25 7.38 2p6iA1 ILE 16 HA 0.02 0.06 0.40 -0.75 4.18 3.91 2p6iA1 ILE 16 HB 0.02 0.02 0.08 -0.04 1.89 1.96 2p6iA1 ILE 16 HG12 0.00 0.04 -0.09 -0.04 1.49 1.40 2p6iA1 ILE 16 HG13 0.01 0.17 0.06 -0.04 1.21 1.41 2p6iA1 ILE 16 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 2p6iA1 ILE 16 HD13 -0.01 -0.01 -0.24 -0.04 0.88 0.59 2p6iA1 THR 17 H 0.02 0.16 0.16 -0.55 8.28 8.08 2p6iA1 THR 17 HA 0.02 0.19 0.58 -0.75 4.39 4.43 2p6iA1 THR 17 HB 0.02 -0.10 0.16 -0.04 4.32 4.36 2p6iA1 THR 17 HG23 0.04 0.04 0.06 -0.04 1.22 1.32 2p6iA1 VAL 18 H 0.01 0.18 0.16 -0.55 8.24 8.04 2p6iA1 VAL 18 HA -0.01 0.15 0.39 -0.75 4.13 3.90 2p6iA1 VAL 18 HB 0.00 -0.05 0.12 -0.04 2.12 2.15 2p6iA1 VAL 18 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 2p6iA1 VAL 18 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 2p6iA1 LYS 19 H 0.00 0.05 -0.18 -0.55 8.42 7.74 2p6iA1 LYS 19 HA -0.03 0.11 0.36 -0.75 4.32 4.01 2p6iA1 LYS 19 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 2p6iA1 LYS 19 HB3 0.01 -0.07 0.07 -0.04 1.79 1.75 2p6iA1 LYS 19 HG2 -0.02 0.02 -0.24 -0.04 1.46 1.17 2p6iA1 LYS 19 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.40 2p6iA1 LYS 19 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 2p6iA1 LYS 19 HD3 0.03 0.05 -0.03 -0.04 1.68 1.69 2p6iA1 LYS 19 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2p6iA1 LYS 19 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2p6iA1 GLY 20 H -0.01 0.03 -0.26 -0.55 8.43 7.64 2p6iA1 GLY 20 HA2 -0.06 0.02 0.32 -0.51 4.01 3.78 2p6iA1 GLY 20 HA3 -0.02 0.07 0.25 -0.51 4.01 3.81 2p6iA1 LEU 21 H -0.02 0.47 -0.28 -0.55 8.37 7.99 2p6iA1 LEU 21 HA -0.03 0.04 0.34 -0.75 4.35 3.95 2p6iA1 LEU 21 HB2 -0.01 0.00 -0.02 -0.04 1.64 1.57 2p6iA1 LEU 21 HB3 -0.02 0.03 0.10 -0.04 1.64 1.71 2p6iA1 LEU 21 HG -0.02 0.03 -0.29 -0.04 1.64 1.32 2p6iA1 LEU 21 HD13 -0.01 0.04 -0.11 -0.04 0.93 0.80 2p6iA1 LEU 21 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 2p6iA1 GLU 22 H -0.04 0.55 -0.05 -0.55 8.60 8.51 2p6iA1 GLU 22 HA -0.04 0.08 0.35 -0.75 4.29 3.92 2p6iA1 GLU 22 HB2 -0.05 0.01 0.06 -0.04 2.09 2.07 2p6iA1 GLU 22 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.93 2p6iA1 GLU 22 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 2p6iA1 GLU 22 HG3 -0.03 0.42 0.14 -0.04 2.34 2.83 2p6iA1 ILE 23 H -0.11 0.41 -0.28 -0.55 8.25 7.72 2p6iA1 ILE 23 HA -0.18 0.08 0.52 -0.75 4.18 3.84 2p6iA1 ILE 23 HB -0.26 0.05 0.06 -0.04 1.89 1.70 2p6iA1 ILE 23 HG12 -0.29 0.01 -0.05 -0.04 1.49 1.12 2p6iA1 ILE 23 HG13 -0.17 0.01 -0.03 -0.04 1.21 0.98 2p6iA1 ILE 23 HG23 -0.90 -0.01 -0.25 -0.04 0.93 -0.28 2p6iA1 ILE 23 HD13 -0.28 -0.04 -0.11 -0.04 0.88 0.41 2p6iA1 ALA 24 H -0.10 0.58 -0.11 -0.55 8.40 8.22 2p6iA1 ALA 24 HA -0.06 -0.03 0.32 -0.75 4.34 3.81 2p6iA1 ALA 24 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 2p6iA1 LYS 25 H -0.06 0.44 -0.31 -0.55 8.42 7.94 2p6iA1 LYS 25 HA -0.04 0.19 0.44 -0.75 4.32 4.15 2p6iA1 LYS 25 HB2 -0.04 0.04 0.11 -0.04 1.87 1.94 2p6iA1 LYS 25 HB3 -0.03 -0.07 0.00 -0.04 1.79 1.65 2p6iA1 LYS 25 HG2 -0.03 0.19 0.09 -0.04 1.46 1.67 2p6iA1 LYS 25 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.42 2p6iA1 LYS 25 HD2 -0.03 -0.10 -0.11 -0.04 1.69 1.41 2p6iA1 LYS 25 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 2p6iA1 LYS 25 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2p6iA1 LYS 25 HE3 -0.02 0.14 0.03 -0.04 2.99 3.10 2p6iA1 LYS 26 H -0.06 0.26 -0.53 -0.55 8.42 7.54 2p6iA1 LYS 26 HA -0.04 0.17 0.76 -0.75 4.32 4.46 2p6iA1 LYS 26 HB2 -0.06 0.06 0.08 -0.04 1.87 1.91 2p6iA1 LYS 26 HB3 -0.03 -0.09 0.14 -0.04 1.79 1.78 2p6iA1 LYS 26 HG2 -0.04 0.09 -0.07 -0.04 1.46 1.39 2p6iA1 LYS 26 HG3 -0.03 -0.10 -0.00 -0.04 1.46 1.28 2p6iA1 LYS 26 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.59 2p6iA1 LYS 26 HD3 -0.03 0.23 -0.22 -0.04 1.68 1.61 2p6iA1 LYS 26 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.83 2p6iA1 LYS 26 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 2p6iA1 CYS 27 H -0.03 0.33 -0.33 -0.55 8.50 7.92 2p6iA1 CYS 27 HA 0.03 0.02 0.66 -0.75 4.58 4.54 2p6iA1 CYS 27 HB2 0.01 0.10 0.01 -0.04 2.97 3.04 2p6iA1 CYS 27 HB3 0.06 0.05 -0.02 -0.04 2.97 3.02 2p6iA1 ASP 28 H 0.01 0.38 0.38 -0.55 8.40 8.63 2p6iA1 ASP 28 HA -0.21 0.12 0.60 -0.75 4.63 4.39 2p6iA1 ASP 28 HB2 0.00 -0.03 0.18 -0.04 2.71 2.81 2p6iA1 ASP 28 HB3 -0.35 -0.03 0.09 -0.04 2.70 2.37 2p6iA1 TYR 29 H 0.07 0.37 0.19 -0.55 8.29 8.37 2p6iA1 TYR 29 HA -0.10 0.18 0.86 -0.75 4.56 4.75 2p6iA1 TYR 29 HB2 0.05 -0.04 0.02 -0.04 3.06 3.04 2p6iA1 TYR 29 HB3 -0.19 -0.02 -0.00 -0.04 2.98 2.73 2p6iA1 TYR 29 HD2 -0.05 -0.02 -0.05 -0.04 7.15 6.98 2p6iA1 TYR 29 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 2p6iA1 VAL 30 H -0.12 0.28 0.18 -0.55 8.24 8.02 2p6iA1 VAL 30 HA 0.07 0.15 1.10 -0.75 4.13 4.70 2p6iA1 VAL 30 HB -0.04 0.05 0.00 -0.04 2.12 2.09 2p6iA1 VAL 30 HG13 0.03 -0.03 -0.20 -0.04 0.97 0.72 2p6iA1 VAL 30 HG23 -0.01 0.02 -0.26 -0.04 0.95 0.66 2p6iA1 PHE 31 H 0.29 0.86 0.44 -0.55 8.34 9.38 2p6iA1 PHE 31 HA 0.10 0.25 1.06 -0.75 4.62 5.27 2p6iA1 PHE 31 HB2 0.20 0.02 0.13 -0.04 3.15 3.46 2p6iA1 PHE 31 HB3 0.19 -0.08 0.15 -0.04 3.06 3.28 2p6iA1 PHE 31 HD2 0.02 0.05 -0.06 -0.04 7.28 7.25 2p6iA1 PHE 31 HE2 -0.07 0.00 -0.07 -0.04 7.38 7.20 2p6iA1 PHE 31 HZ -0.15 0.08 -0.02 -0.04 7.32 7.19 2p6iA1 ALA 32 H 0.31 0.46 0.36 -0.55 8.40 8.98 2p6iA1 ALA 32 HA -0.24 0.19 0.70 -0.75 4.34 4.23 2p6iA1 ALA 32 HB3 -0.18 0.01 -0.17 -0.04 1.41 1.04 2p6iA1 GLU 33 H -0.59 0.67 0.35 -0.55 8.60 8.48 2p6iA1 GLU 33 HA 0.06 0.22 0.92 -0.75 4.29 4.74 2p6iA1 GLU 33 HB2 -0.05 -0.12 0.11 -0.04 2.09 1.99 2p6iA1 GLU 33 HB3 0.27 0.05 -0.05 -0.04 1.99 2.21 2p6iA1 GLU 33 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 2p6iA1 GLU 33 HG3 -0.53 0.19 0.16 -0.04 2.34 2.12 2p6iA1 PHE 34 H 0.19 0.21 0.10 -0.55 8.34 8.29 2p6iA1 PHE 34 HA -0.02 0.21 0.83 -0.75 4.62 4.88 2p6iA1 PHE 34 HB2 0.08 -0.00 0.06 -0.04 3.15 3.25 2p6iA1 PHE 34 HB3 0.05 0.05 0.21 -0.04 3.06 3.33 2p6iA1 PHE 34 HD2 0.02 -0.01 -0.12 -0.04 7.28 7.13 2p6iA1 PHE 34 HE2 -0.01 0.01 -0.21 -0.04 7.38 7.14 2p6iA1 PHE 34 HZ -0.02 0.03 -0.19 -0.04 7.32 7.11 2p6iA1 TYR 35 H -0.24 0.05 0.02 -0.55 8.29 7.58 2p6iA1 TYR 35 HA 0.15 0.26 1.00 -0.75 4.56 5.21 2p6iA1 TYR 35 HB2 0.09 -0.02 0.14 -0.04 3.06 3.23 2p6iA1 TYR 35 HB3 0.11 -0.01 0.03 -0.04 2.98 3.07 2p6iA1 TYR 35 HD2 0.09 0.07 -0.12 -0.04 7.15 7.15 2p6iA1 TYR 35 HE2 0.11 0.08 -0.15 -0.04 6.85 6.85 2p6iA1 THR 36 H -0.34 0.02 0.04 -0.55 8.28 7.45 2p6iA1 THR 36 HA 0.03 0.13 0.56 -0.75 4.39 4.36 2p6iA1 THR 36 HB -0.12 0.13 0.07 -0.04 4.32 4.36 2p6iA1 THR 36 HG23 -0.38 -0.04 0.03 -0.04 1.22 0.80 2p6iA1 SER 37 H 0.04 0.15 -0.25 -0.55 8.46 7.86 2p6iA1 SER 37 HA 0.09 0.14 0.39 -0.75 4.49 4.35 2p6iA1 SER 37 HB2 0.03 0.15 -0.28 -0.04 3.95 3.80 2p6iA1 SER 37 HB3 0.04 -0.07 -0.24 -0.04 3.93 3.62 2p6iA1 LEU 38 H 0.04 0.22 0.12 -0.55 8.37 8.21 2p6iA1 LEU 38 HA 0.03 0.17 0.94 -0.75 4.35 4.74 2p6iA1 LEU 38 HB2 -0.27 0.03 -0.12 -0.04 1.64 1.24 2p6iA1 LEU 38 HB3 -0.20 -0.04 0.07 -0.04 1.64 1.43 2p6iA1 LEU 38 HG -0.17 -0.03 -0.56 -0.04 1.64 0.84 2p6iA1 LEU 38 HD13 -0.25 0.00 -0.11 -0.04 0.93 0.53 2p6iA1 LEU 38 HD23 -0.71 0.00 -0.24 -0.04 0.89 -0.10 2p6iA1 MET 39 H -0.00 0.19 0.01 -0.55 8.47 8.12 2p6iA1 MET 39 HA -0.00 0.28 0.79 -0.75 4.52 4.84 2p6iA1 MET 39 HB2 -0.02 -0.05 0.06 -0.04 2.15 2.10 2p6iA1 MET 39 HB3 -0.06 0.08 -0.16 -0.04 2.03 1.84 2p6iA1 MET 39 HG2 0.06 0.15 -0.34 -0.04 2.63 2.46 2p6iA1 MET 39 HG3 0.11 -0.10 -0.26 -0.04 2.56 2.27 2p6iA1 MET 39 HE3 0.03 -0.00 -0.61 -0.04 2.10 1.48 2p6iA1 ALA 40 H -0.03 0.30 0.07 -0.55 8.40 8.20 2p6iA1 ALA 40 HA -0.13 0.03 0.34 -0.75 4.34 3.83 2p6iA1 ALA 40 HB3 0.12 0.02 0.15 -0.04 1.41 1.66 2p6iA1 GLY 41 H -0.80 0.46 -0.26 -0.55 8.43 7.28 2p6iA1 GLY 41 HA2 -0.47 0.22 0.89 -0.51 4.01 4.13 2p6iA1 GLY 41 HA3 -1.51 -0.11 0.20 -0.51 4.01 2.08 2p6iA1 THR 42 H -0.25 0.45 -0.06 -0.55 8.28 7.87 2p6iA1 THR 42 HA -0.13 0.15 0.77 -0.75 4.39 4.43 2p6iA1 THR 42 HB -0.13 -0.19 -0.07 -0.04 4.32 3.89 2p6iA1 THR 42 HG23 -0.11 0.06 -0.22 -0.04 1.22 0.91 2p6iA1 THR 43 H -0.10 0.13 0.22 -0.55 8.28 7.98 2p6iA1 THR 43 HA -0.16 0.29 0.81 -0.75 4.39 4.58 2p6iA1 THR 43 HB -0.08 -0.02 0.17 -0.04 4.32 4.34 2p6iA1 THR 43 HG23 -0.07 0.06 -0.20 -0.04 1.22 0.97 2p6iA1 LEU 44 H -0.16 0.24 0.17 -0.55 8.37 8.08 2p6iA1 LEU 44 HA -0.15 0.12 0.43 -0.75 4.35 4.00 2p6iA1 LEU 44 HB2 -0.19 0.04 0.12 -0.04 1.64 1.57 2p6iA1 LEU 44 HB3 -0.08 -0.01 0.14 -0.04 1.64 1.65 2p6iA1 LEU 44 HG -0.01 0.00 -0.11 -0.04 1.64 1.49 2p6iA1 LEU 44 HD13 0.09 0.01 -0.03 -0.04 0.93 0.96 2p6iA1 LEU 44 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 2p6iA1 GLY 45 H -0.06 0.08 -0.08 -0.55 8.43 7.83 2p6iA1 GLY 45 HA2 -0.02 0.15 0.40 -0.51 4.01 4.02 2p6iA1 GLY 45 HA3 -0.03 0.10 0.28 -0.51 4.01 3.85 2p6iA1 ARG 46 H -0.05 0.03 -0.23 -0.55 8.46 7.66 2p6iA1 ARG 46 HA -0.02 0.14 0.45 -0.75 4.34 4.15 2p6iA1 ARG 46 HB2 -0.05 -0.12 0.17 -0.04 1.90 1.86 2p6iA1 ARG 46 HB3 -0.03 0.05 0.08 -0.04 1.80 1.86 2p6iA1 ARG 46 HG2 -0.03 0.09 0.03 -0.04 1.67 1.72 2p6iA1 ARG 46 HG3 -0.04 -0.08 0.03 -0.04 1.67 1.54 2p6iA1 ARG 46 HD2 -0.05 -0.09 0.10 -0.04 3.22 3.14 2p6iA1 ARG 46 HD3 -0.03 0.07 0.05 -0.04 3.22 3.26 2p6iA1 ILE 47 H -0.04 0.30 -0.29 -0.55 8.25 7.68 2p6iA1 ILE 47 HA 0.00 0.05 0.49 -0.75 4.18 3.97 2p6iA1 ILE 47 HB 0.02 0.09 0.13 -0.04 1.89 2.09 2p6iA1 ILE 47 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.39 2p6iA1 ILE 47 HG13 -0.04 0.13 0.09 -0.04 1.21 1.35 2p6iA1 ILE 47 HG23 0.08 0.01 -0.13 -0.04 0.93 0.84 2p6iA1 ILE 47 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.67 2p6iA1 GLN 48 H -0.01 0.54 -0.03 -0.55 8.47 8.43 2p6iA1 GLN 48 HA 0.00 0.09 0.44 -0.75 4.36 4.13 2p6iA1 GLN 48 HB2 -0.01 -0.01 0.22 -0.04 2.15 2.31 2p6iA1 GLN 48 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 2p6iA1 GLN 48 HG2 0.01 0.10 0.18 -0.04 2.40 2.64 2p6iA1 GLN 48 HG3 0.01 0.04 0.10 -0.04 2.39 2.50 2p6iA1 GLN 48 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.90 2p6iA1 GLN 48 HE22 -0.01 0.06 0.02 -0.04 7.69 7.71 2p6iA1 LYS 49 H -0.01 0.47 -0.19 -0.55 8.42 8.13 2p6iA1 LYS 49 HA -0.01 0.05 0.38 -0.75 4.32 3.98 2p6iA1 LYS 49 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 2p6iA1 LYS 49 HB3 -0.01 0.02 0.15 -0.04 1.79 1.90 2p6iA1 LYS 49 HG2 -0.01 0.05 -0.19 -0.04 1.46 1.26 2p6iA1 LYS 49 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 2p6iA1 LYS 49 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 2p6iA1 LYS 49 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2p6iA1 LYS 49 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2p6iA1 LYS 49 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 2p6iA1 LEU 50 H -0.01 0.40 -0.17 -0.55 8.37 8.04 2p6iA1 LEU 50 HA -0.01 0.00 0.35 -0.75 4.35 3.94 2p6iA1 LEU 50 HB2 -0.01 -0.05 0.13 -0.04 1.64 1.67 2p6iA1 LEU 50 HB3 -0.00 0.06 0.15 -0.04 1.64 1.81 2p6iA1 LEU 50 HG -0.01 0.05 -0.23 -0.04 1.64 1.42 2p6iA1 LEU 50 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2p6iA1 LEU 50 HD23 0.00 -0.05 -0.09 -0.04 0.89 0.71 2p6iA1 ILE 51 H -0.01 0.47 -0.14 -0.55 8.25 8.01 2p6iA1 ILE 51 HA -0.02 0.06 0.44 -0.75 4.18 3.91 2p6iA1 ILE 51 HB -0.02 0.06 -0.15 -0.04 1.89 1.74 2p6iA1 ILE 51 HG12 0.00 0.13 -0.00 -0.04 1.49 1.57 2p6iA1 ILE 51 HG13 -0.01 -0.07 -0.16 -0.04 1.21 0.93 2p6iA1 ILE 51 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2p6iA1 ILE 51 HD13 -0.00 -0.01 -0.21 -0.04 0.88 0.61 2p6iA1 GLY 52 H -0.01 0.39 -0.29 -0.55 8.43 7.96 2p6iA1 GLY 52 HA2 -0.02 -0.06 0.32 -0.51 4.01 3.74 2p6iA1 GLY 52 HA3 -0.02 0.03 0.43 -0.51 4.01 3.94 2p6iA1 LYS 53 H -0.02 0.26 -0.00 -0.55 8.42 8.10 2p6iA1 LYS 53 HA -0.04 0.14 0.69 -0.75 4.32 4.36 2p6iA1 LYS 53 HB2 -0.03 -0.12 -0.23 -0.04 1.87 1.45 2p6iA1 LYS 53 HB3 -0.05 -0.02 -0.07 -0.04 1.79 1.61 2p6iA1 LYS 53 HG2 -0.04 0.15 -0.74 -0.04 1.46 0.79 2p6iA1 LYS 53 HG3 -0.04 0.07 -0.19 -0.04 1.46 1.26 2p6iA1 LYS 53 HD2 -0.08 -0.03 -0.07 -0.04 1.69 1.46 2p6iA1 LYS 53 HD3 -0.07 -0.08 0.09 -0.04 1.68 1.59 2p6iA1 LYS 53 HE2 -0.05 0.08 0.05 -0.04 2.99 3.03 2p6iA1 LYS 53 HE3 -0.06 0.09 -0.09 -0.04 2.99 2.89 2p6iA1 GLU 54 H -0.04 0.20 0.10 -0.55 8.60 8.31 2p6iA1 GLU 54 HA -0.02 0.02 0.74 -0.75 4.29 4.29 2p6iA1 GLU 54 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 2p6iA1 GLU 54 HB3 -0.03 0.02 0.14 -0.04 1.99 2.08 2p6iA1 GLU 54 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.27 2p6iA1 GLU 54 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 2p6iA1 ILE 55 H 0.00 0.11 0.12 -0.55 8.25 7.93 2p6iA1 ILE 55 HA -0.04 0.37 0.88 -0.75 4.18 4.64 2p6iA1 ILE 55 HB 0.07 -0.10 0.05 -0.04 1.89 1.87 2p6iA1 ILE 55 HG12 0.03 0.06 -0.25 -0.04 1.49 1.29 2p6iA1 ILE 55 HG13 0.01 0.10 -0.29 -0.04 1.21 0.99 2p6iA1 ILE 55 HG23 0.12 -0.02 -0.45 -0.04 0.93 0.53 2p6iA1 ILE 55 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.72 2p6iA1 ARG 56 H -0.13 0.62 0.29 -0.55 8.46 8.69 2p6iA1 ARG 56 HA 0.05 0.11 1.06 -0.75 4.34 4.80 2p6iA1 ARG 56 HB2 -0.01 0.01 0.06 -0.04 1.90 1.91 2p6iA1 ARG 56 HB3 -0.24 0.11 0.17 -0.04 1.80 1.79 2p6iA1 ARG 56 HG2 0.33 -0.05 -0.04 -0.04 1.67 1.86 2p6iA1 ARG 56 HG3 0.19 0.05 -0.44 -0.04 1.67 1.43 2p6iA1 ARG 56 HD2 0.07 0.01 -0.01 -0.04 3.22 3.24 2p6iA1 ARG 56 HD3 0.23 0.03 -0.03 -0.04 3.22 3.41 2p6iA1 VAL 57 H 0.13 0.16 0.13 -0.55 8.24 8.11 2p6iA1 VAL 57 HA 0.22 0.22 0.67 -0.75 4.13 4.48 2p6iA1 VAL 57 HB 0.16 -0.01 0.14 -0.04 2.12 2.37 2p6iA1 VAL 57 HG13 0.28 -0.03 -0.17 -0.04 0.97 1.02 2p6iA1 VAL 57 HG23 0.29 0.02 -0.12 -0.04 0.95 1.09 2p6iA1 LEU 58 H 0.25 0.81 0.49 -0.55 8.37 9.37 2p6iA1 LEU 58 HA 0.17 0.15 0.92 -0.75 4.35 4.84 2p6iA1 LEU 58 HB2 0.31 -0.02 0.02 -0.04 1.64 1.91 2p6iA1 LEU 58 HB3 0.17 -0.11 0.03 -0.04 1.64 1.69 2p6iA1 LEU 58 HG 0.34 0.08 0.02 -0.04 1.64 2.04 2p6iA1 LEU 58 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.73 2p6iA1 LEU 58 HD23 0.22 0.03 -0.19 -0.04 0.89 0.92 2p6iA1 SER 59 H 0.11 0.11 0.18 -0.55 8.46 8.32 2p6iA1 SER 59 HA 0.14 0.20 0.70 -0.75 4.49 4.78 2p6iA1 SER 59 HB2 -0.02 -0.04 0.20 -0.04 3.95 4.05 2p6iA1 SER 59 HB3 0.06 0.18 0.10 -0.04 3.93 4.22 2p6iA1 ARG 60 H -0.35 0.21 0.18 -0.55 8.46 7.95 2p6iA1 ARG 60 HA -0.67 0.10 0.42 -0.75 4.34 3.45 2p6iA1 ARG 60 HB2 -1.10 0.03 0.15 -0.04 1.90 0.94 2p6iA1 ARG 60 HB3 -0.34 0.01 0.13 -0.04 1.80 1.57 2p6iA1 ARG 60 HG2 -0.16 0.00 -0.12 -0.04 1.67 1.35 2p6iA1 ARG 60 HG3 -0.28 0.00 0.06 -0.04 1.67 1.41 2p6iA1 ARG 60 HD2 -0.14 0.01 -0.00 -0.04 3.22 3.05 2p6iA1 ARG 60 HD3 -0.07 0.05 -0.01 -0.04 3.22 3.15 2p6iA1 GLU 61 H -0.10 0.08 -0.14 -0.55 8.60 7.90 2p6iA1 GLU 61 HA -0.04 0.14 0.44 -0.75 4.29 4.07 2p6iA1 GLU 61 HB2 -0.04 0.06 0.06 -0.04 2.09 2.13 2p6iA1 GLU 61 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 2p6iA1 GLU 61 HG2 -0.01 0.03 -0.29 -0.04 2.34 2.03 2p6iA1 GLU 61 HG3 -0.02 0.01 0.00 -0.04 2.34 2.29 2p6iA1 ASP 62 H 0.02 -0.02 -0.26 -0.55 8.40 7.59 2p6iA1 ASP 62 HA 0.02 0.10 0.33 -0.75 4.63 4.33 2p6iA1 ASP 62 HB2 0.10 0.04 0.13 -0.04 2.71 2.93 2p6iA1 ASP 62 HB3 0.04 0.11 -0.04 -0.04 2.70 2.78 2p6iA1 VAL 63 H 0.11 0.44 -0.28 -0.55 8.24 7.96 2p6iA1 VAL 63 HA 0.20 0.07 0.41 -0.75 4.13 4.05 2p6iA1 VAL 63 HB 0.27 -0.01 0.11 -0.04 2.12 2.45 2p6iA1 VAL 63 HG13 0.05 0.00 -0.18 -0.04 0.97 0.80 2p6iA1 VAL 63 HG23 0.37 0.03 -0.10 -0.04 0.95 1.22 2p6iA1 GLU 64 H 0.05 0.71 0.09 -0.55 8.60 8.91 2p6iA1 GLU 64 HA 0.03 0.04 0.40 -0.75 4.29 4.00 2p6iA1 GLU 64 HB2 -0.01 0.10 0.16 -0.04 2.09 2.30 2p6iA1 GLU 64 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 2p6iA1 GLU 64 HG2 0.04 -0.00 0.02 -0.04 2.34 2.36 2p6iA1 GLU 64 HG3 0.08 -0.07 0.06 -0.04 2.34 2.38 2p6iA1 LEU 65 H 0.01 0.50 -0.16 -0.55 8.37 8.18 2p6iA1 LEU 65 HA 0.00 0.20 0.83 -0.75 4.35 4.63 2p6iA1 LEU 65 HB2 -0.00 0.07 0.06 -0.04 1.64 1.73 2p6iA1 LEU 65 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 2p6iA1 LEU 65 HG -0.01 -0.07 0.06 -0.04 1.64 1.57 2p6iA1 LEU 65 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2p6iA1 LEU 65 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2p6iA1 ASN 66 H 0.02 0.35 -0.08 -0.55 8.53 8.27 2p6iA1 ASN 66 HA -0.01 0.22 0.95 -0.75 4.76 5.16 2p6iA1 ASN 66 HB2 -0.01 0.03 0.15 -0.04 2.88 3.00 2p6iA1 ASN 66 HB3 -0.05 -0.08 0.15 -0.04 2.79 2.77 2p6iA1 ASN 66 HD21 -0.01 0.02 -0.13 -0.04 7.03 6.87 2p6iA1 ASN 66 HD22 -0.01 -0.06 -0.11 -0.04 7.74 7.53 2p6iA1 PHE 67 H 0.12 0.39 -0.06 -0.55 8.34 8.24 2p6iA1 PHE 67 HA -0.22 -0.01 0.43 -0.75 4.62 4.07 2p6iA1 PHE 67 HB2 -0.13 0.33 0.25 -0.04 3.15 3.56 2p6iA1 PHE 67 HB3 -0.12 -0.02 0.09 -0.04 3.06 2.97 2p6iA1 PHE 67 HD2 -0.29 -0.00 -0.08 -0.04 7.28 6.87 2p6iA1 PHE 67 HE2 -0.97 0.04 -0.11 -0.04 7.38 6.30 2p6iA1 PHE 67 HZ -0.74 0.05 -0.13 -0.04 7.32 6.46 2p6iA1 GLU 68 H 0.05 0.18 -0.22 -0.55 8.60 8.07 2p6iA1 GLU 68 HA -0.10 0.03 0.37 -0.75 4.29 3.84 2p6iA1 GLU 68 HB2 -0.02 0.09 0.03 -0.04 2.09 2.16 2p6iA1 GLU 68 HB3 0.04 -0.01 0.02 -0.04 1.99 1.99 2p6iA1 GLU 68 HG2 -0.02 -0.01 -0.16 -0.04 2.34 2.11 2p6iA1 GLU 68 HG3 -0.01 0.05 -0.08 -0.04 2.34 2.26 2p6iA1 ASN 69 H -0.10 0.25 -0.52 -0.55 8.53 7.61 2p6iA1 ASN 69 HA -0.09 0.22 0.83 -0.75 4.76 4.97 2p6iA1 ASN 69 HB2 -0.06 0.01 0.04 -0.04 2.88 2.82 2p6iA1 ASN 69 HB3 -0.06 0.00 0.06 -0.04 2.79 2.76 2p6iA1 ASN 69 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.99 2p6iA1 ASN 69 HD22 -0.03 -0.03 0.03 -0.04 7.74 7.67 2p6iA1 ILE 70 H -0.23 0.34 0.02 -0.55 8.25 7.83 2p6iA1 ILE 70 HA -0.16 0.21 0.93 -0.75 4.18 4.40 2p6iA1 ILE 70 HB -0.32 -0.02 0.09 -0.04 1.89 1.61 2p6iA1 ILE 70 HG12 -0.07 0.03 -0.07 -0.04 1.49 1.34 2p6iA1 ILE 70 HG13 -0.10 0.03 -0.05 -0.04 1.21 1.05 2p6iA1 ILE 70 HG23 -0.21 -0.02 -0.13 -0.04 0.93 0.54 2p6iA1 ILE 70 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 2p6iA1 VAL 71 H -0.69 0.47 0.24 -0.55 8.24 7.71 2p6iA1 VAL 71 HA -0.90 0.17 0.74 -0.75 4.13 3.39 2p6iA1 VAL 71 HB -1.84 0.03 0.12 -0.04 2.12 0.39 2p6iA1 VAL 71 HG13 -0.65 0.00 -0.22 -0.04 0.97 0.05 2p6iA1 VAL 71 HG23 -1.43 -0.02 -0.05 -0.04 0.95 -0.60 2p6iA1 LEU 72 H -0.53 0.28 0.06 -0.55 8.37 7.63 2p6iA1 LEU 72 HA -0.21 0.02 0.25 -0.75 4.35 3.66 2p6iA1 LEU 72 HB2 -0.15 0.12 0.08 -0.04 1.64 1.65 2p6iA1 LEU 72 HB3 -0.09 0.09 -0.05 -0.04 1.64 1.55 2p6iA1 LEU 72 HG -0.23 -0.07 -0.15 -0.04 1.64 1.16 2p6iA1 LEU 72 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 2p6iA1 LEU 72 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 2p6iA1 PRO 73 HA -0.08 0.09 0.37 -0.51 4.44 4.32 2p6iA1 PRO 73 HB2 -0.11 0.02 -0.10 -0.04 2.28 2.05 2p6iA1 PRO 73 HB3 -0.08 0.00 -0.00 -0.04 2.02 1.90 2p6iA1 PRO 73 HG2 -0.12 0.28 -0.22 -0.04 2.03 1.93 2p6iA1 PRO 73 HG3 -0.09 0.07 -0.02 -0.04 2.03 1.95 2p6iA1 PRO 73 HD2 -0.24 0.00 -0.99 -0.04 3.68 2.41 2p6iA1 PRO 73 HD3 -0.18 0.21 -0.35 -0.04 3.65 3.28 2p6iA1 LEU 74 H -0.14 0.29 -0.28 -0.55 8.37 7.69 2p6iA1 LEU 74 HA -0.09 0.04 0.40 -0.75 4.35 3.95 2p6iA1 LEU 74 HB2 -0.07 0.16 0.06 -0.04 1.64 1.76 2p6iA1 LEU 74 HB3 -0.18 -0.05 -0.03 -0.04 1.64 1.34 2p6iA1 LEU 74 HG -0.17 0.02 0.01 -0.04 1.64 1.46 2p6iA1 LEU 74 HD13 -0.39 -0.00 0.01 -0.04 0.93 0.50 2p6iA1 LEU 74 HD23 -0.41 -0.01 -0.03 -0.04 0.89 0.41 2p6iA1 ALA 75 H -0.08 0.31 -0.37 -0.55 8.40 7.71 2p6iA1 ALA 75 HA 0.02 0.09 0.24 -0.75 4.34 3.94 2p6iA1 ALA 75 HB3 -0.05 0.00 -0.12 -0.04 1.41 1.20 2p6iA1 LYS 76 H -0.03 0.31 -0.58 -0.55 8.42 7.57 2p6iA1 LYS 76 HA -0.01 0.15 0.53 -0.75 4.32 4.24 2p6iA1 LYS 76 HB2 -0.02 0.07 0.08 -0.04 1.87 1.96 2p6iA1 LYS 76 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 2p6iA1 LYS 76 HG2 -0.02 0.08 -0.04 -0.04 1.46 1.43 2p6iA1 LYS 76 HG3 -0.04 0.09 -0.05 -0.04 1.46 1.43 2p6iA1 LYS 76 HD2 -0.04 0.00 0.08 -0.04 1.69 1.68 2p6iA1 LYS 76 HD3 -0.03 -0.08 0.01 -0.04 1.68 1.55 2p6iA1 LYS 76 HE2 -0.03 0.13 -0.05 -0.04 2.99 3.00 2p6iA1 LYS 76 HE3 -0.05 -0.12 -0.20 -0.04 2.99 2.57 2p6iA1 GLU 77 H 0.01 0.21 -0.19 -0.55 8.60 8.08 2p6iA1 GLU 77 HA 0.02 0.10 0.73 -0.75 4.29 4.39 2p6iA1 GLU 77 HB2 0.04 0.06 0.09 -0.04 2.09 2.23 2p6iA1 GLU 77 HB3 0.04 -0.07 0.02 -0.04 1.99 1.94 2p6iA1 GLU 77 HG2 -0.00 0.06 -0.05 -0.04 2.34 2.31 2p6iA1 GLU 77 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.22 2p6iA1 ASN 78 H 0.06 0.31 0.10 -0.55 8.53 8.46 2p6iA1 ASN 78 HA 0.07 0.19 0.90 -0.75 4.76 5.16 2p6iA1 ASN 78 HB2 0.25 0.04 -0.11 -0.04 2.88 3.02 2p6iA1 ASN 78 HB3 0.18 -0.14 0.11 -0.04 2.79 2.90 2p6iA1 ASN 78 HD21 0.14 -0.05 -0.11 -0.04 7.03 6.96 2p6iA1 ASN 78 HD22 0.09 0.06 -0.00 -0.04 7.74 7.84 2p6iA1 ASP 79 H 0.08 0.11 0.23 -0.55 8.40 8.26 2p6iA1 ASP 79 HA 0.07 0.15 0.95 -0.75 4.63 5.05 2p6iA1 ASP 79 HB2 0.07 -0.02 0.29 -0.04 2.71 3.00 2p6iA1 ASP 79 HB3 0.14 -0.00 0.11 -0.04 2.70 2.91 2p6iA1 VAL 80 H 0.08 0.82 0.39 -0.55 8.24 8.99 2p6iA1 VAL 80 HA 0.18 0.26 1.07 -0.75 4.13 4.89 2p6iA1 VAL 80 HB 0.05 0.01 0.06 -0.04 2.12 2.20 2p6iA1 VAL 80 HG13 0.25 -0.01 -0.14 -0.04 0.97 1.03 2p6iA1 VAL 80 HG23 0.15 0.01 -0.38 -0.04 0.95 0.69 2p6iA1 ALA 81 H 0.18 0.58 0.44 -0.55 8.40 9.05 2p6iA1 ALA 81 HA 0.17 0.17 1.10 -0.75 4.34 5.03 2p6iA1 ALA 81 HB3 0.09 0.00 0.02 -0.04 1.41 1.49 2p6iA1 PHE 82 H 0.12 0.71 0.33 -0.55 8.34 8.95 2p6iA1 PHE 82 HA 0.08 0.16 0.80 -0.75 4.62 4.90 2p6iA1 PHE 82 HB2 -0.05 0.01 -0.11 -0.04 3.15 2.96 2p6iA1 PHE 82 HB3 -0.30 0.01 0.16 -0.04 3.06 2.88 2p6iA1 PHE 82 HD2 0.05 -0.00 -0.14 -0.04 7.28 7.14 2p6iA1 PHE 82 HE2 -0.35 -0.06 -0.16 -0.04 7.38 6.77 2p6iA1 PHE 82 HZ -0.26 -0.10 -0.10 -0.04 7.32 6.82 2p6iA1 LEU 83 H -0.13 0.71 0.36 -0.55 8.37 8.76 2p6iA1 LEU 83 HA -0.19 0.35 0.90 -0.75 4.35 4.65 2p6iA1 LEU 83 HB2 -0.20 -0.13 -0.00 -0.04 1.64 1.27 2p6iA1 LEU 83 HB3 -0.10 0.04 0.02 -0.04 1.64 1.56 2p6iA1 LEU 83 HG -0.01 0.24 0.04 -0.04 1.64 1.87 2p6iA1 LEU 83 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.76 2p6iA1 LEU 83 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 2p6iA1 THR 84 H -0.22 0.50 0.30 -0.55 8.28 8.31 2p6iA1 THR 84 HA -0.49 0.22 0.84 -0.75 4.39 4.20 2p6iA1 THR 84 HB -0.18 -0.03 0.04 -0.04 4.32 4.10 2p6iA1 THR 84 HG23 -0.61 0.00 -0.31 -0.04 1.22 0.27 2p6iA1 PRO 85 HA 0.03 0.10 0.37 -0.51 4.44 4.43 2p6iA1 PRO 85 HB2 0.02 -0.02 -0.23 -0.04 2.28 2.01 2p6iA1 PRO 85 HB3 0.08 0.07 -0.17 -0.04 2.02 1.96 2p6iA1 PRO 85 HG2 0.03 -0.04 -0.07 -0.04 2.03 1.91 2p6iA1 PRO 85 HG3 0.15 0.07 -0.02 -0.04 2.03 2.19 2p6iA1 PRO 85 HD2 -0.15 -0.02 0.10 -0.04 3.68 3.57 2p6iA1 PRO 85 HD3 -0.37 0.45 0.29 -0.04 3.65 3.98 2p6iA1 GLY 86 H 0.04 0.90 0.12 -0.55 8.43 8.95 2p6iA1 GLY 86 HA2 0.05 0.11 0.10 -0.51 4.01 3.76 2p6iA1 GLY 86 HA3 0.05 -0.09 0.27 -0.51 4.01 3.73 2p6iA1 ASP 87 H 0.05 0.03 0.13 -0.55 8.40 8.07 2p6iA1 ASP 87 HA 0.07 0.15 0.79 -0.75 4.63 4.88 2p6iA1 ASP 87 HB2 0.09 0.18 0.04 -0.04 2.71 2.98 2p6iA1 ASP 87 HB3 0.07 -0.09 0.13 -0.04 2.70 2.76 2p6iA1 PRO 88 HA 0.08 0.13 0.26 -0.51 4.44 4.40 2p6iA1 PRO 88 HB2 0.11 0.00 -0.16 -0.04 2.28 2.19 2p6iA1 PRO 88 HB3 0.05 0.10 -0.13 -0.04 2.02 2.00 2p6iA1 PRO 88 HG2 0.01 -0.02 -0.09 -0.04 2.03 1.88 2p6iA1 PRO 88 HG3 0.07 0.15 -0.27 -0.04 2.03 1.93 2p6iA1 PRO 88 HD2 0.05 -0.01 0.20 -0.04 3.68 3.89 2p6iA1 PRO 88 HD3 0.02 0.20 0.12 -0.04 3.65 3.96 2p6iA1 LEU 89 H 0.03 0.07 -0.43 -0.55 8.37 7.50 2p6iA1 LEU 89 HA -0.03 0.08 0.65 -0.75 4.35 4.29 2p6iA1 LEU 89 HB2 0.01 0.03 -0.06 -0.04 1.64 1.57 2p6iA1 LEU 89 HB3 -0.05 0.01 0.07 -0.04 1.64 1.62 2p6iA1 LEU 89 HG -0.05 -0.04 -0.22 -0.04 1.64 1.29 2p6iA1 LEU 89 HD13 -0.10 0.02 -0.08 -0.04 0.93 0.73 2p6iA1 LEU 89 HD23 -0.18 0.03 -0.40 -0.04 0.89 0.30 2p6iA1 VAL 90 H -0.02 0.46 -0.26 -0.55 8.24 7.87 2p6iA1 VAL 90 HA -0.11 0.17 0.97 -0.75 4.13 4.41 2p6iA1 VAL 90 HB 0.01 0.06 0.17 -0.04 2.12 2.31 2p6iA1 VAL 90 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 2p6iA1 VAL 90 HG23 -0.00 -0.02 -0.09 -0.04 0.95 0.79 2p6iA1 ALA 91 H -0.19 0.20 0.14 -0.55 8.40 8.01 2p6iA1 ALA 91 HA -0.30 0.04 0.31 -0.75 4.34 3.63 2p6iA1 ALA 91 HB3 -0.79 0.04 0.02 -0.04 1.41 0.64 2p6iA1 THR 92 H -0.18 0.18 -0.26 -0.55 8.28 7.47 2p6iA1 THR 92 HA -0.23 0.20 0.63 -0.75 4.39 4.24 2p6iA1 THR 92 HB -0.77 -0.11 0.13 -0.04 4.32 3.52 2p6iA1 THR 92 HG23 -0.18 0.10 -0.32 -0.04 1.22 0.78 2p6iA1 THR 93 H -0.31 0.20 0.09 -0.55 8.28 7.71 2p6iA1 THR 93 HA -0.10 0.26 0.95 -0.75 4.39 4.76 2p6iA1 THR 93 HB -0.05 0.01 0.19 -0.04 4.32 4.43 2p6iA1 THR 93 HG23 -0.06 0.02 -0.11 -0.04 1.22 1.03 2p6iA1 HIS 94 H -0.24 0.16 -0.14 -0.55 8.41 7.65 2p6iA1 HIS 94 HA -0.07 0.08 0.38 -0.75 4.63 4.26 2p6iA1 HIS 94 HB2 -0.04 0.26 0.02 -0.04 3.26 3.46 2p6iA1 HIS 94 HB3 0.05 0.02 -0.03 -0.04 3.20 3.19 2p6iA1 HIS 94 HD2 -0.03 0.20 0.05 -0.04 6.97 7.15 2p6iA1 HIS 94 HE1 0.16 -0.04 -0.05 -0.04 7.75 7.78 2p6iA1 ALA 95 H -0.07 0.13 -0.38 -0.55 8.40 7.54 2p6iA1 ALA 95 HA -0.22 0.09 0.31 -0.75 4.34 3.76 2p6iA1 ALA 95 HB3 -0.09 0.03 0.02 -0.04 1.41 1.33 2p6iA1 GLU 96 H -0.07 0.30 -0.35 -0.55 8.60 7.93 2p6iA1 GLU 96 HA -0.06 0.06 0.40 -0.75 4.29 3.93 2p6iA1 GLU 96 HB2 -0.05 -0.01 0.10 -0.04 2.09 2.09 2p6iA1 GLU 96 HB3 -0.05 0.12 0.06 -0.04 1.99 2.08 2p6iA1 GLU 96 HG2 -0.04 -0.03 0.09 -0.04 2.34 2.33 2p6iA1 GLU 96 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 2p6iA1 LEU 97 H -0.11 0.36 -0.36 -0.55 8.37 7.72 2p6iA1 LEU 97 HA -0.11 0.02 0.42 -0.75 4.35 3.93 2p6iA1 LEU 97 HB2 -0.13 0.24 0.05 -0.04 1.64 1.75 2p6iA1 LEU 97 HB3 -0.51 -0.02 -0.00 -0.04 1.64 1.06 2p6iA1 LEU 97 HG -0.15 -0.03 0.05 -0.04 1.64 1.46 2p6iA1 LEU 97 HD13 -0.77 -0.02 -0.04 -0.04 0.93 0.06 2p6iA1 LEU 97 HD23 -0.46 -0.00 -0.05 -0.04 0.89 0.33 2p6iA1 ARG 98 H -0.16 0.42 -0.46 -0.55 8.46 7.71 2p6iA1 ARG 98 HA 0.09 0.08 0.51 -0.75 4.34 4.26 2p6iA1 ARG 98 HB2 -0.14 0.32 0.15 -0.04 1.90 2.19 2p6iA1 ARG 98 HB3 -0.08 -0.02 -0.07 -0.04 1.80 1.59 2p6iA1 ARG 98 HG2 -0.36 -0.01 -0.06 -0.04 1.67 1.21 2p6iA1 ARG 98 HG3 -0.56 -0.01 -0.00 -0.04 1.67 1.06 2p6iA1 ARG 98 HD2 -0.28 -0.07 -0.08 -0.04 3.22 2.75 2p6iA1 ARG 98 HD3 -0.15 0.01 -0.03 -0.04 3.22 3.01 2p6iA1 ILE 99 H -0.05 0.28 -0.14 -0.55 8.25 7.79 2p6iA1 ILE 99 HA -0.02 0.07 0.56 -0.75 4.18 4.04 2p6iA1 ILE 99 HB -0.02 0.17 0.17 -0.04 1.89 2.17 2p6iA1 ILE 99 HG12 -0.03 0.01 0.03 -0.04 1.49 1.45 2p6iA1 ILE 99 HG13 -0.05 0.01 0.10 -0.04 1.21 1.23 2p6iA1 ILE 99 HG23 -0.02 -0.00 -0.04 -0.04 0.93 0.83 2p6iA1 ILE 99 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 2p6iA1 ARG 100 H 0.00 0.31 -0.17 -0.55 8.46 8.06 2p6iA1 ARG 100 HA 0.02 0.05 0.41 -0.75 4.34 4.06 2p6iA1 ARG 100 HB2 0.08 0.14 0.06 -0.04 1.90 2.14 2p6iA1 ARG 100 HB3 0.07 -0.03 -0.02 -0.04 1.80 1.78 2p6iA1 ARG 100 HG2 0.01 0.00 -0.00 -0.04 1.67 1.64 2p6iA1 ARG 100 HG3 -0.01 0.10 0.02 -0.04 1.67 1.74 2p6iA1 ARG 100 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.17 2p6iA1 ARG 100 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2p6iA1 ALA 101 H 0.08 0.29 -0.43 -0.55 8.40 7.80 2p6iA1 ALA 101 HA 0.06 0.01 0.35 -0.75 4.34 4.01 2p6iA1 ALA 101 HB3 0.13 0.05 0.03 -0.04 1.41 1.58 2p6iA1 LYS 102 H 0.02 0.43 -0.15 -0.55 8.42 8.17 2p6iA1 LYS 102 HA -0.00 0.12 0.34 -0.75 4.32 4.02 2p6iA1 LYS 102 HB2 -0.01 0.00 0.14 -0.04 1.87 1.96 2p6iA1 LYS 102 HB3 -0.01 0.04 0.20 -0.04 1.79 1.98 2p6iA1 LYS 102 HG2 -0.01 0.00 -0.23 -0.04 1.46 1.18 2p6iA1 LYS 102 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 2p6iA1 LYS 102 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.61 2p6iA1 LYS 102 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 2p6iA1 LYS 102 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2p6iA1 LYS 102 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 2p6iA1 ARG 103 H 0.00 0.50 -0.14 -0.55 8.46 8.27 2p6iA1 ARG 103 HA -0.01 0.06 0.38 -0.75 4.34 4.02 2p6iA1 ARG 103 HB2 -0.00 0.03 0.05 -0.04 1.90 1.94 2p6iA1 ARG 103 HB3 -0.00 -0.04 0.11 -0.04 1.80 1.82 2p6iA1 ARG 103 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.58 2p6iA1 ARG 103 HG3 -0.00 0.25 0.12 -0.04 1.67 1.99 2p6iA1 ARG 103 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2p6iA1 ARG 103 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2p6iA1 ALA 104 H 0.01 0.35 -0.54 -0.55 8.40 7.67 2p6iA1 ALA 104 HA -0.01 0.09 0.80 -0.75 4.34 4.47 2p6iA1 ALA 104 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 2p6iA1 GLY 105 H -0.00 0.52 -0.47 -0.55 8.43 7.93 2p6iA1 GLY 105 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 2p6iA1 GLY 105 HA3 -0.01 0.00 0.38 -0.51 4.01 3.88 2p6iA1 VAL 106 H -0.00 0.59 -0.16 -0.55 8.24 8.12 2p6iA1 VAL 106 HA -0.00 0.25 0.87 -0.75 4.13 4.50 2p6iA1 VAL 106 HB 0.01 -0.15 -0.04 -0.04 2.12 1.90 2p6iA1 VAL 106 HG13 -0.01 0.05 -0.26 -0.04 0.97 0.71 2p6iA1 VAL 106 HG23 -0.02 0.03 -0.28 -0.04 0.95 0.64 2p6iA1 GLU 107 H 0.00 0.32 0.17 -0.55 8.60 8.55 2p6iA1 GLU 107 HA -0.06 0.01 0.56 -0.75 4.29 4.06 2p6iA1 GLU 107 HB2 0.05 0.12 0.22 -0.04 2.09 2.43 2p6iA1 GLU 107 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.90 2p6iA1 GLU 107 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 2p6iA1 GLU 107 HG3 0.03 0.06 0.05 -0.04 2.34 2.43 2p6iA1 SER 108 H -0.13 0.14 0.22 -0.55 8.46 8.15 2p6iA1 SER 108 HA 0.05 0.38 1.12 -0.75 4.49 5.29 2p6iA1 SER 108 HB2 0.47 -0.01 0.04 -0.04 3.95 4.41 2p6iA1 SER 108 HB3 0.18 0.03 -0.11 -0.04 3.93 4.00 2p6iA1 TYR 109 H 0.23 0.65 0.42 -0.55 8.29 9.04 2p6iA1 TYR 109 HA 0.08 0.14 0.86 -0.75 4.56 4.88 2p6iA1 TYR 109 HB2 0.12 -0.00 -0.03 -0.04 3.06 3.11 2p6iA1 TYR 109 HB3 0.20 -0.02 -0.02 -0.04 2.98 3.09 2p6iA1 TYR 109 HD2 -0.12 -0.01 -0.19 -0.04 7.15 6.79 2p6iA1 TYR 109 HE2 -0.03 0.02 -0.11 -0.04 6.85 6.68 2p6iA1 VAL 110 H 0.17 0.20 0.15 -0.55 8.24 8.21 2p6iA1 VAL 110 HA 0.19 0.26 1.11 -0.75 4.13 4.94 2p6iA1 VAL 110 HB -0.10 -0.01 0.13 -0.04 2.12 2.10 2p6iA1 VAL 110 HG13 -0.28 -0.02 -0.18 -0.04 0.97 0.45 2p6iA1 VAL 110 HG23 -0.05 0.00 -0.17 -0.04 0.95 0.69 2p6iA1 ILE 111 H 0.09 0.85 0.34 -0.55 8.25 8.98 2p6iA1 ILE 111 HA -0.01 0.13 0.99 -0.75 4.18 4.53 2p6iA1 ILE 111 HB 0.02 -0.07 0.27 -0.04 1.89 2.08 2p6iA1 ILE 111 HG12 0.11 0.04 -0.16 -0.04 1.49 1.44 2p6iA1 ILE 111 HG13 -0.05 0.03 -0.12 -0.04 1.21 1.04 2p6iA1 ILE 111 HG23 0.02 0.03 -0.02 -0.04 0.93 0.92 2p6iA1 ILE 111 HD13 0.08 0.03 -0.36 -0.04 0.88 0.59 2p6iA1 HIS 112 H -0.00 0.15 0.07 -0.55 8.41 8.08 2p6iA1 HIS 112 HA 0.04 0.02 0.58 -0.75 4.63 4.51 2p6iA1 HIS 112 HB2 0.03 0.01 0.03 -0.04 3.26 3.30 2p6iA1 HIS 112 HB3 0.03 0.00 0.07 -0.04 3.20 3.26 2p6iA1 HIS 112 HD2 0.04 0.04 0.04 -0.04 6.97 7.04 2p6iA1 HIS 112 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 2p6iA1 ALA 113 H 0.14 0.20 0.19 -0.55 8.40 8.39 2p6iA1 ALA 113 HA 0.07 0.16 0.57 -0.75 4.34 4.38 2p6iA1 ALA 113 HB3 0.05 0.16 -0.23 -0.04 1.41 1.34 2p6iA1 PRO 114 HA 0.04 0.00 0.46 -0.51 4.44 4.44 2p6iA1 PRO 114 HB2 0.04 -0.05 -0.01 -0.04 2.28 2.21 2p6iA1 PRO 114 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 2p6iA1 PRO 114 HG2 0.04 -0.07 0.16 -0.04 2.03 2.12 2p6iA1 PRO 114 HG3 0.03 0.10 0.08 -0.04 2.03 2.20 2p6iA1 PRO 114 HD2 0.04 0.38 0.21 -0.04 3.68 4.27 2p6iA1 PRO 114 HD3 0.04 0.12 0.11 -0.04 3.65 3.88 2p6iA1 SER 115 H 0.05 0.16 0.21 -0.55 8.46 8.33 2p6iA1 SER 115 HA 0.07 0.18 0.91 -0.75 4.49 4.90 2p6iA1 SER 115 HB2 0.08 0.07 0.06 -0.04 3.95 4.11 2p6iA1 SER 115 HB3 0.09 0.05 0.13 -0.04 3.93 4.15 2p6iA1 ILE 116 H 0.11 0.26 0.13 -0.55 8.25 8.19 2p6iA1 ILE 116 HA 0.02 0.09 0.33 -0.75 4.18 3.87 2p6iA1 ILE 116 HB 0.10 0.07 0.09 -0.04 1.89 2.11 2p6iA1 ILE 116 HG12 0.03 0.07 -0.05 -0.04 1.49 1.51 2p6iA1 ILE 116 HG13 -0.05 -0.00 -0.13 -0.04 1.21 0.98 2p6iA1 ILE 116 HG23 0.28 0.02 -0.06 -0.04 0.93 1.13 2p6iA1 ILE 116 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 2p6iA1 TYR 117 H 0.23 0.03 -0.31 -0.55 8.29 7.69 2p6iA1 TYR 117 HA -0.11 0.13 0.28 -0.75 4.56 4.11 2p6iA1 TYR 117 HB2 0.15 -0.02 0.03 -0.04 3.06 3.18 2p6iA1 TYR 117 HB3 0.02 -0.03 -0.03 -0.04 2.98 2.90 2p6iA1 TYR 117 HD2 0.05 -0.03 -0.10 -0.04 7.15 7.03 2p6iA1 TYR 117 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 2p6iA1 SER 118 H 0.04 0.21 -0.26 -0.55 8.46 7.89 2p6iA1 SER 118 HA -0.20 0.27 0.95 -0.75 4.49 4.76 2p6iA1 SER 118 HB2 -0.04 0.04 0.08 -0.04 3.95 4.00 2p6iA1 SER 118 HB3 0.04 -0.03 -0.00 -0.04 3.93 3.89 2p6iA1 ALA 119 H -0.04 0.39 -0.00 -0.55 8.40 8.20 2p6iA1 ALA 119 HA -0.05 0.07 0.38 -0.75 4.34 3.99 2p6iA1 ALA 119 HB3 -0.02 0.00 0.00 -0.04 1.41 1.35 2p6iA1 VAL 120 H -0.20 0.25 -0.66 -0.55 8.24 7.07 2p6iA1 VAL 120 HA -0.13 0.05 0.27 -0.75 4.13 3.56 2p6iA1 VAL 120 HB -0.25 -0.03 -0.04 -0.04 2.12 1.76 2p6iA1 VAL 120 HG13 -0.32 0.07 -0.05 -0.04 0.97 0.63 2p6iA1 VAL 120 HG23 -0.72 0.02 -0.22 -0.04 0.95 -0.00 2p6iA1 GLY 121 H -0.15 0.46 -0.58 -0.55 8.43 7.62 2p6iA1 GLY 121 HA2 -0.11 0.11 0.33 -0.51 4.01 3.82 2p6iA1 GLY 121 HA3 -0.09 0.05 0.25 -0.51 4.01 3.71 2p6iA1 ILE 122 H -0.08 0.54 -0.39 -0.55 8.25 7.78 2p6iA1 ILE 122 HA -0.04 0.07 0.40 -0.75 4.18 3.85 2p6iA1 ILE 122 HB -0.02 -0.05 0.09 -0.04 1.89 1.86 2p6iA1 ILE 122 HG12 0.06 0.05 0.04 -0.04 1.49 1.59 2p6iA1 ILE 122 HG13 0.05 -0.02 0.07 -0.04 1.21 1.27 2p6iA1 ILE 122 HG23 -0.03 0.04 -0.15 -0.04 0.93 0.75 2p6iA1 ILE 122 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 2p6iA1 THR 123 H -0.10 0.56 -0.50 -0.55 8.28 7.70 2p6iA1 THR 123 HA 0.04 0.14 0.45 -0.75 4.39 4.28 2p6iA1 THR 123 HB -0.05 -0.03 0.02 -0.04 4.32 4.22 2p6iA1 THR 123 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 2p6iA1 GLY 124 H -0.39 0.45 -0.40 -0.55 8.43 7.54 2p6iA1 GLY 124 HA2 -0.93 0.01 0.24 -0.51 4.01 2.82 2p6iA1 GLY 124 HA3 -0.95 0.12 0.52 -0.51 4.01 3.18 2p6iA1 LEU 125 H -0.18 0.09 -0.58 -0.55 8.37 7.15 2p6iA1 LEU 125 HA -0.27 0.01 0.49 -0.75 4.35 3.83 2p6iA1 LEU 125 HB2 -0.01 0.00 -0.11 -0.04 1.64 1.48 2p6iA1 LEU 125 HB3 -0.41 0.03 -0.16 -0.04 1.64 1.05 2p6iA1 LEU 125 HG -0.21 0.10 -0.19 -0.04 1.64 1.30 2p6iA1 LEU 125 HD13 -0.36 -0.00 -0.15 -0.04 0.93 0.37 2p6iA1 LEU 125 HD23 -0.55 -0.00 -0.12 -0.04 0.89 0.17 2p6iA1 HIS 126 H -0.30 0.10 0.12 -0.55 8.41 7.79 2p6iA1 HIS 126 HA -0.05 0.06 0.37 -0.75 4.63 4.26 2p6iA1 HIS 126 HB2 -0.43 0.02 0.15 -0.04 3.26 2.95 2p6iA1 HIS 126 HB3 -0.40 -0.06 0.03 -0.04 3.20 2.74 2p6iA1 HIS 126 HD2 -0.58 0.05 0.06 -0.04 6.97 6.45 2p6iA1 HIS 126 HE1 -0.04 0.03 -0.03 -0.04 7.75 7.67 2p6iA1 ILE 127 H 0.07 0.15 0.19 -0.55 8.25 8.12 2p6iA1 ILE 127 HA 0.12 0.12 0.28 -0.75 4.18 3.94 2p6iA1 ILE 127 HB -0.10 0.05 0.10 -0.04 1.89 1.91 2p6iA1 ILE 127 HG12 -0.08 0.00 -0.08 -0.04 1.49 1.29 2p6iA1 ILE 127 HG13 -0.36 0.03 0.10 -0.04 1.21 0.93 2p6iA1 ILE 127 HG23 0.03 -0.00 0.04 -0.04 0.93 0.96 2p6iA1 ILE 127 HD13 -0.20 -0.00 0.07 -0.04 0.88 0.71 2p6iA1 TYR 128 H 0.11 0.03 -0.19 -0.55 8.29 7.69 2p6iA1 TYR 128 HA 0.05 0.12 0.45 -0.75 4.56 4.43 2p6iA1 TYR 128 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 2p6iA1 TYR 128 HB3 -0.00 -0.05 0.08 -0.04 2.98 2.96 2p6iA1 TYR 128 HD2 -0.04 -0.00 -0.14 -0.04 7.15 6.93 2p6iA1 TYR 128 HE2 -0.24 0.01 -0.04 -0.04 6.85 6.54 2p6iA1 LYS 129 H -0.41 0.20 -0.52 -0.55 8.42 7.13 2p6iA1 LYS 129 HA -0.22 0.17 0.55 -0.75 4.32 4.05 2p6iA1 LYS 129 HB2 -0.35 0.13 0.08 -0.04 1.87 1.68 2p6iA1 LYS 129 HB3 -0.71 -0.03 0.14 -0.04 1.79 1.15 2p6iA1 LYS 129 HG2 -0.24 0.11 0.03 -0.04 1.46 1.32 2p6iA1 LYS 129 HG3 -1.36 -0.12 -0.05 -0.04 1.46 -0.11 2p6iA1 LYS 129 HD2 0.00 -0.04 0.03 -0.04 1.69 1.65 2p6iA1 LYS 129 HD3 -0.13 -0.14 0.07 -0.04 1.68 1.43 2p6iA1 LYS 129 HE2 -0.54 -0.03 0.06 -0.04 2.99 2.43 2p6iA1 LYS 129 HE3 -0.06 0.15 0.08 -0.04 2.99 3.12 2p6iA1 PHE 130 H 0.25 0.31 -0.41 -0.55 8.34 7.93 2p6iA1 PHE 130 HA -0.02 0.01 0.62 -0.75 4.62 4.47 2p6iA1 PHE 130 HB2 -0.08 0.12 0.11 -0.04 3.15 3.26 2p6iA1 PHE 130 HB3 -0.05 0.06 -0.04 -0.04 3.06 3.00 2p6iA1 PHE 130 HD2 -0.06 0.01 -0.12 -0.04 7.28 7.07 2p6iA1 PHE 130 HE2 -0.12 -0.01 -0.34 -0.04 7.38 6.87 2p6iA1 PHE 130 HZ -0.18 -0.01 -0.20 -0.04 7.32 6.89 2p6iA1 GLY 131 H 0.03 0.63 0.19 -0.55 8.43 8.73 2p6iA1 GLY 131 HA2 0.07 0.18 0.78 -0.51 4.01 4.53 2p6iA1 GLY 131 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 2p6iA1 LYS 132 H 0.06 0.09 0.13 -0.55 8.42 8.14 2p6iA1 LYS 132 HA 0.11 -0.00 0.44 -0.75 4.32 4.11 2p6iA1 LYS 132 HB2 0.06 -0.00 0.14 -0.04 1.87 2.03 2p6iA1 LYS 132 HB3 0.06 -0.00 0.09 -0.04 1.79 1.90 2p6iA1 LYS 132 HG2 0.09 0.21 -0.07 -0.04 1.46 1.66 2p6iA1 LYS 132 HG3 0.08 -0.05 0.11 -0.04 1.46 1.55 2p6iA1 LYS 132 HD2 0.05 0.00 0.02 -0.04 1.69 1.72 2p6iA1 LYS 132 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.64 2p6iA1 LYS 132 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 2p6iA1 LYS 132 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 2p6iA1 SER 133 H 0.16 0.05 0.23 -0.55 8.46 8.35 2p6iA1 SER 133 HA 0.15 0.23 0.93 -0.75 4.49 5.04 2p6iA1 SER 133 HB2 0.32 -0.08 0.08 -0.04 3.95 4.22 2p6iA1 SER 133 HB3 0.27 0.01 0.16 -0.04 3.93 4.32 2p6iA1 ALA 134 H 0.16 0.59 0.40 -0.55 8.40 8.99 2p6iA1 ALA 134 HA 0.18 0.09 0.59 -0.75 4.34 4.45 2p6iA1 ALA 134 HB3 0.16 0.01 -0.06 -0.04 1.41 1.48 2p6iA1 THR 135 H 0.15 0.17 0.14 -0.55 8.28 8.19 2p6iA1 THR 135 HA 0.12 0.37 1.03 -0.75 4.39 5.15 2p6iA1 THR 135 HB 0.08 -0.06 0.05 -0.04 4.32 4.34 2p6iA1 THR 135 HG23 0.03 0.01 -0.41 -0.04 1.22 0.81 2p6iA1 VAL 136 H -0.14 0.64 0.18 -0.55 8.24 8.37 2p6iA1 VAL 136 HA -1.01 0.03 0.65 -0.75 4.13 3.04 2p6iA1 VAL 136 HB -0.29 -0.05 0.21 -0.04 2.12 1.95 2p6iA1 VAL 136 HG13 -0.50 -0.00 -0.11 -0.04 0.97 0.31 2p6iA1 VAL 136 HG23 -0.47 0.01 -0.07 -0.04 0.95 0.38 2p6iA1 ALA 137 H -0.07 0.17 0.11 -0.55 8.40 8.07 2p6iA1 ALA 137 HA -0.09 0.06 0.84 -0.75 4.34 4.40 2p6iA1 ALA 137 HB3 0.09 0.01 0.00 -0.04 1.41 1.47 2p6iA1 TYR 138 H 0.02 0.02 0.13 -0.55 8.29 7.91 2p6iA1 TYR 138 HA -0.09 0.07 0.40 -0.75 4.56 4.19 2p6iA1 TYR 138 HB2 -0.02 -0.09 0.09 -0.04 3.06 3.00 2p6iA1 TYR 138 HB3 -0.04 0.21 -0.03 -0.04 2.98 3.08 2p6iA1 TYR 138 HD2 -0.03 0.03 -0.02 -0.04 7.15 7.08 2p6iA1 TYR 138 HE2 -0.03 -0.02 -0.16 -0.04 6.85 6.60 2p6iA1 PRO 139 HA -0.11 0.14 0.68 -0.51 4.44 4.64 2p6iA1 PRO 139 HB2 -0.20 -0.02 -0.01 -0.04 2.28 2.01 2p6iA1 PRO 139 HB3 -0.56 0.07 0.13 -0.04 2.02 1.62 2p6iA1 PRO 139 HG2 -0.65 -0.00 0.07 -0.04 2.03 1.41 2p6iA1 PRO 139 HG3 -1.51 0.07 0.10 -0.04 2.03 0.64 2p6iA1 PRO 139 HD2 -0.02 0.03 0.23 -0.04 3.68 3.87 2p6iA1 PRO 139 HD3 -0.16 0.17 0.24 -0.04 3.65 3.86 2p6iA1 GLU 140 H 0.13 0.63 0.22 -0.55 8.60 9.04 2p6iA1 GLU 140 HA 0.04 0.08 0.66 -0.75 4.29 4.32 2p6iA1 GLU 140 HB2 0.06 -0.06 -0.00 -0.04 2.09 2.04 2p6iA1 GLU 140 HB3 0.05 0.07 -0.07 -0.04 1.99 2.00 2p6iA1 GLU 140 HG2 0.19 0.14 -0.08 -0.04 2.34 2.55 2p6iA1 GLU 140 HG3 0.24 -0.05 0.15 -0.04 2.34 2.64 2p6iA1 GLY 141 H 0.05 0.14 0.09 -0.55 8.43 8.15 2p6iA1 GLY 141 HA2 0.06 0.05 0.34 -0.51 4.01 3.95 2p6iA1 GLY 141 HA3 0.08 -0.01 0.56 -0.51 4.01 4.13 2p6iA1 ASN 142 H 0.13 0.10 0.22 -0.55 8.53 8.43 2p6iA1 ASN 142 HA 0.12 0.18 0.60 -0.75 4.76 4.90 2p6iA1 ASN 142 HB2 0.14 -0.01 0.06 -0.04 2.88 3.03 2p6iA1 ASN 142 HB3 0.10 0.02 0.12 -0.04 2.79 2.99 2p6iA1 ASN 142 HD21 0.05 0.01 0.01 -0.04 7.03 7.06 2p6iA1 ASN 142 HD22 0.08 0.01 0.04 -0.04 7.74 7.82 2p6iA1 TRP 143 H 0.31 0.35 -0.04 -0.55 7.97 8.04 2p6iA1 TRP 143 HA 0.07 0.05 0.61 -0.75 4.62 4.61 2p6iA1 TRP 143 HB2 0.03 -0.05 0.11 -0.04 3.23 3.28 2p6iA1 TRP 143 HB3 0.03 0.10 0.23 -0.04 3.23 3.55 2p6iA1 TRP 143 HD1 0.03 0.01 -0.07 -0.04 7.22 7.15 2p6iA1 TRP 143 HE1 0.04 -0.04 -0.05 -0.04 10.20 10.11 2p6iA1 TRP 143 HE3 0.04 0.01 -0.02 -0.04 7.59 7.58 2p6iA1 TRP 143 HZ2 0.03 -0.04 -0.01 -0.04 7.44 7.38 2p6iA1 TRP 143 HZ3 0.02 0.02 -0.01 -0.04 7.13 7.12 2p6iA1 TRP 143 HH2 0.02 0.00 -0.01 -0.04 7.19 7.17 2p6iA1 PHE 144 H -0.33 0.21 0.12 -0.55 8.34 7.79 2p6iA1 PHE 144 HA -0.11 0.17 0.91 -0.75 4.62 4.84 2p6iA1 PHE 144 HB2 -0.10 0.05 -0.11 -0.04 3.15 2.95 2p6iA1 PHE 144 HB3 -0.20 -0.04 0.15 -0.04 3.06 2.93 2p6iA1 PHE 144 HD2 -0.07 0.05 -0.26 -0.04 7.28 6.96 2p6iA1 PHE 144 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 2p6iA1 PHE 144 HZ 0.03 -0.03 0.03 -0.04 7.32 7.31 2p6iA1 PRO 145 HA -0.20 -0.04 0.46 -0.51 4.44 4.15 2p6iA1 PRO 145 HB2 0.22 0.04 0.06 -0.04 2.28 2.56 2p6iA1 PRO 145 HB3 0.17 -0.05 0.10 -0.04 2.02 2.19 2p6iA1 PRO 145 HG2 0.14 0.11 -0.11 -0.04 2.03 2.13 2p6iA1 PRO 145 HG3 0.22 -0.00 -0.03 -0.04 2.03 2.17 2p6iA1 PRO 145 HD2 -0.22 0.18 0.08 -0.04 3.68 3.68 2p6iA1 PRO 145 HD3 -0.12 0.29 0.01 -0.04 3.65 3.78 2p6iA1 THR 146 H -0.13 -0.03 0.28 -0.55 8.28 7.84 2p6iA1 THR 146 HA -0.62 0.22 0.78 -0.75 4.39 4.02 2p6iA1 THR 146 HB -0.29 -0.04 0.17 -0.04 4.32 4.11 2p6iA1 THR 146 HG23 -0.12 0.10 -0.23 -0.04 1.22 0.93 2p6iA1 SER 147 H -0.09 0.05 0.21 -0.55 8.46 8.08 2p6iA1 SER 147 HA -0.04 0.11 0.43 -0.75 4.49 4.24 2p6iA1 SER 147 HB2 0.04 0.08 0.11 -0.04 3.95 4.15 2p6iA1 SER 147 HB3 0.03 0.01 0.19 -0.04 3.93 4.13 2p6iA1 TYR 148 H -0.07 0.12 -0.27 -0.55 8.29 7.52 2p6iA1 TYR 148 HA 0.06 0.06 0.31 -0.75 4.56 4.24 2p6iA1 TYR 148 HB2 0.03 0.04 -0.15 -0.04 3.06 2.94 2p6iA1 TYR 148 HB3 0.05 0.05 -0.07 -0.04 2.98 2.97 2p6iA1 TYR 148 HD2 0.03 0.03 -0.18 -0.04 7.15 6.99 2p6iA1 TYR 148 HE2 0.01 0.06 -0.12 -0.04 6.85 6.76 2p6iA1 TYR 149 H -0.32 0.41 -0.45 -0.55 8.29 7.38 2p6iA1 TYR 149 HA 0.01 0.07 0.42 -0.75 4.56 4.30 2p6iA1 TYR 149 HB2 -0.25 -0.02 0.09 -0.04 3.06 2.83 2p6iA1 TYR 149 HB3 -0.21 0.20 0.15 -0.04 2.98 3.08 2p6iA1 TYR 149 HD2 -0.03 0.04 -0.11 -0.04 7.15 7.00 2p6iA1 TYR 149 HE2 0.04 0.02 -0.04 -0.04 6.85 6.83 2p6iA1 ASP 150 H 0.07 0.29 -0.07 -0.55 8.40 8.14 2p6iA1 ASP 150 HA -0.01 0.05 0.44 -0.75 4.63 4.36 2p6iA1 ASP 150 HB2 0.03 0.12 0.15 -0.04 2.71 2.97 2p6iA1 ASP 150 HB3 0.03 0.00 0.06 -0.04 2.70 2.76 2p6iA1 VAL 151 H 0.04 0.29 -0.34 -0.55 8.24 7.68 2p6iA1 VAL 151 HA 0.03 0.03 0.36 -0.75 4.13 3.80 2p6iA1 VAL 151 HB 0.09 0.10 0.02 -0.04 2.12 2.29 2p6iA1 VAL 151 HG13 0.07 -0.01 -0.35 -0.04 0.97 0.64 2p6iA1 VAL 151 HG23 0.08 0.02 -0.07 -0.04 0.95 0.94 2p6iA1 ILE 152 H 0.00 0.38 -0.20 -0.55 8.25 7.89 2p6iA1 ILE 152 HA -0.01 0.04 0.35 -0.75 4.18 3.81 2p6iA1 ILE 152 HB -0.14 0.15 0.13 -0.04 1.89 2.00 2p6iA1 ILE 152 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.44 2p6iA1 ILE 152 HG13 0.05 0.17 0.09 -0.04 1.21 1.48 2p6iA1 ILE 152 HG23 0.00 0.00 -0.13 -0.04 0.93 0.77 2p6iA1 ILE 152 HD13 0.02 -0.04 -0.07 -0.04 0.88 0.75 2p6iA1 LYS 153 H -0.15 0.41 -0.20 -0.55 8.42 7.91 2p6iA1 LYS 153 HA -0.10 0.04 0.35 -0.75 4.32 3.86 2p6iA1 LYS 153 HB2 -0.25 -0.02 0.09 -0.04 1.87 1.64 2p6iA1 LYS 153 HB3 -0.08 0.08 0.16 -0.04 1.79 1.91 2p6iA1 LYS 153 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.18 2p6iA1 LYS 153 HG3 -0.07 0.02 -0.01 -0.04 1.46 1.36 2p6iA1 LYS 153 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.55 2p6iA1 LYS 153 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2p6iA1 LYS 153 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2p6iA1 LYS 153 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2p6iA1 GLU 154 H -0.03 0.60 -0.10 -0.55 8.60 8.52 2p6iA1 GLU 154 HA -0.01 0.00 0.41 -0.75 4.29 3.94 2p6iA1 GLU 154 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 2p6iA1 GLU 154 HB3 0.01 0.07 0.15 -0.04 1.99 2.17 2p6iA1 GLU 154 HG2 0.00 0.00 -0.13 -0.04 2.34 2.18 2p6iA1 GLU 154 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 2p6iA1 ASN 155 H -0.01 0.68 -0.08 -0.55 8.53 8.57 2p6iA1 ASN 155 HA -0.02 -0.04 0.53 -0.75 4.76 4.49 2p6iA1 ASN 155 HB2 -0.01 0.09 0.09 -0.04 2.88 3.01 2p6iA1 ASN 155 HB3 -0.04 0.11 -0.27 -0.04 2.79 2.55 2p6iA1 ASN 155 HD21 0.06 0.32 0.02 -0.04 7.03 7.39 2p6iA1 ASN 155 HD22 0.02 -0.09 -0.14 -0.04 7.74 7.50 2p6iA1 ALA 156 H -0.03 0.76 -0.03 -0.55 8.40 8.55 2p6iA1 ALA 156 HA -0.04 0.04 0.46 -0.75 4.34 4.04 2p6iA1 ALA 156 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 2p6iA1 GLU 157 H -0.03 0.51 -0.20 -0.55 8.60 8.35 2p6iA1 GLU 157 HA -0.02 0.00 0.44 -0.75 4.29 3.96 2p6iA1 GLU 157 HB2 -0.01 0.11 0.12 -0.04 2.09 2.26 2p6iA1 GLU 157 HB3 -0.01 -0.08 0.09 -0.04 1.99 1.95 2p6iA1 GLU 157 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.27 2p6iA1 GLU 157 HG3 -0.02 0.60 0.14 -0.04 2.34 3.01 2p6iA1 ARG 158 H -0.02 0.37 -0.43 -0.55 8.46 7.82 2p6iA1 ARG 158 HA -0.01 0.10 0.73 -0.75 4.34 4.40 2p6iA1 ARG 158 HB2 -0.02 0.09 0.16 -0.04 1.90 2.09 2p6iA1 ARG 158 HB3 -0.01 -0.07 0.17 -0.04 1.80 1.85 2p6iA1 ARG 158 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.56 2p6iA1 ARG 158 HG3 -0.01 0.21 0.08 -0.04 1.67 1.91 2p6iA1 ARG 158 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 2p6iA1 ARG 158 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 2p6iA1 GLY 159 H -0.04 0.48 -0.29 -0.55 8.43 8.04 2p6iA1 GLY 159 HA2 -0.05 -0.13 0.41 -0.51 4.01 3.73 2p6iA1 GLY 159 HA3 -0.05 0.04 0.53 -0.51 4.01 4.02 2p6iA1 LEU 160 H -0.08 0.54 -0.07 -0.55 8.37 8.21 2p6iA1 LEU 160 HA -0.33 0.22 0.88 -0.75 4.35 4.37 2p6iA1 LEU 160 HB2 -0.07 -0.10 0.04 -0.04 1.64 1.47 2p6iA1 LEU 160 HB3 -0.12 0.05 -0.02 -0.04 1.64 1.52 2p6iA1 LEU 160 HG -0.05 0.05 -0.24 -0.04 1.64 1.36 2p6iA1 LEU 160 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2p6iA1 LEU 160 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.68 2p6iA1 HIS 161 H -0.59 0.54 0.20 -0.55 8.41 8.02 2p6iA1 HIS 161 HA -0.28 0.16 0.57 -0.75 4.63 4.32 2p6iA1 HIS 161 HB2 -1.62 -0.04 -0.16 -0.04 3.26 1.40 2p6iA1 HIS 161 HB3 -0.84 -0.01 -0.15 -0.04 3.20 2.16 2p6iA1 HIS 161 HD2 -0.52 0.10 -0.26 -0.04 6.97 6.24 2p6iA1 HIS 161 HE1 -0.14 0.12 -0.21 -0.04 7.75 7.48 2p6iA1 THR 162 H -0.11 0.56 0.10 -0.55 8.28 8.29 2p6iA1 THR 162 HA 0.03 0.24 1.00 -0.75 4.39 4.90 2p6iA1 THR 162 HB 0.00 -0.06 0.17 -0.04 4.32 4.39 2p6iA1 THR 162 HG23 0.04 0.01 -0.24 -0.04 1.22 0.99 2p6iA1 LEU 163 H 0.19 0.27 0.10 -0.55 8.37 8.38 2p6iA1 LEU 163 HA 0.08 0.12 0.73 -0.75 4.35 4.54 2p6iA1 LEU 163 HB2 0.12 0.04 -0.00 -0.04 1.64 1.76 2p6iA1 LEU 163 HB3 0.05 -0.00 0.13 -0.04 1.64 1.78 2p6iA1 LEU 163 HG -0.60 -0.05 -0.34 -0.04 1.64 0.62 2p6iA1 LEU 163 HD13 -0.25 0.00 -0.09 -0.04 0.93 0.55 2p6iA1 LEU 163 HD23 -0.38 -0.01 -0.07 -0.04 0.89 0.39 2p6iA1 LEU 164 H -0.09 0.55 0.29 -0.55 8.37 8.58 2p6iA1 LEU 164 HA -0.02 0.26 1.11 -0.75 4.35 4.95 2p6iA1 LEU 164 HB2 -0.06 0.10 0.24 -0.04 1.64 1.87 2p6iA1 LEU 164 HB3 -0.08 -0.07 -0.03 -0.04 1.64 1.43 2p6iA1 LEU 164 HG -0.00 0.02 -0.41 -0.04 1.64 1.21 2p6iA1 LEU 164 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.66 2p6iA1 LEU 164 HD23 0.04 -0.00 -0.18 -0.04 0.89 0.71 2p6iA1 PHE 165 H 0.12 0.51 0.33 -0.55 8.34 8.74 2p6iA1 PHE 165 HA 0.01 0.03 0.61 -0.75 4.62 4.51 2p6iA1 PHE 165 HB2 0.01 -0.06 0.11 -0.04 3.15 3.17 2p6iA1 PHE 165 HB3 0.01 0.10 0.07 -0.04 3.06 3.20 2p6iA1 PHE 165 HD2 0.04 0.06 -0.00 -0.04 7.28 7.34 2p6iA1 PHE 165 HE2 0.09 -0.06 -0.06 -0.04 7.38 7.31 2p6iA1 PHE 165 HZ 0.17 -0.05 -0.06 -0.04 7.32 7.33 2p6iA1 LEU 166 H 0.11 0.20 0.32 -0.55 8.37 8.46 2p6iA1 LEU 166 HA -0.07 0.07 0.92 -0.75 4.35 4.52 2p6iA1 LEU 166 HB2 0.03 0.13 0.20 -0.04 1.64 1.95 2p6iA1 LEU 166 HB3 -0.06 -0.03 0.06 -0.04 1.64 1.57 2p6iA1 LEU 166 HG 0.00 0.02 0.01 -0.04 1.64 1.63 2p6iA1 LEU 166 HD13 0.03 -0.00 -0.42 -0.04 0.93 0.49 2p6iA1 LEU 166 HD23 -0.09 -0.00 -0.19 -0.04 0.89 0.57 2p6iA1 ASP 167 H -0.19 0.25 0.24 -0.55 8.40 8.15 2p6iA1 ASP 167 HA -0.01 0.06 0.39 -0.75 4.63 4.31 2p6iA1 ASP 167 HB2 -0.27 0.33 0.36 -0.04 2.71 3.09 2p6iA1 ASP 167 HB3 -0.48 -0.07 0.05 -0.04 2.70 2.17 2p6iA1 ILE 168 H 0.08 0.22 0.20 -0.55 8.25 8.20 2p6iA1 ILE 168 HA 0.13 0.15 0.76 -0.75 4.18 4.47 2p6iA1 ILE 168 HB 0.23 0.08 0.04 -0.04 1.89 2.20 2p6iA1 ILE 168 HG12 0.18 -0.15 -0.19 -0.04 1.49 1.30 2p6iA1 ILE 168 HG13 0.20 0.05 -0.07 -0.04 1.21 1.34 2p6iA1 ILE 168 HG23 0.12 0.02 -0.01 -0.04 0.93 1.01 2p6iA1 ILE 168 HD13 0.32 0.01 -0.27 -0.04 0.88 0.89 2p6iA1 LYS 169 H -0.01 0.78 0.15 -0.55 8.42 8.79 2p6iA1 LYS 169 HA 0.04 0.17 0.90 -0.75 4.32 4.68 2p6iA1 LYS 169 HB2 -0.07 -0.01 0.24 -0.04 1.87 1.98 2p6iA1 LYS 169 HB3 -0.03 -0.03 0.17 -0.04 1.79 1.86 2p6iA1 LYS 169 HG2 0.18 -0.06 -0.24 -0.04 1.46 1.30 2p6iA1 LYS 169 HG3 -0.05 0.06 -0.02 -0.04 1.46 1.41 2p6iA1 LYS 169 HD2 0.02 -0.02 0.05 -0.04 1.69 1.69 2p6iA1 LYS 169 HD3 0.08 0.15 0.02 -0.04 1.68 1.89 2p6iA1 LYS 169 HE2 0.21 -0.07 -0.04 -0.04 2.99 3.04 2p6iA1 LYS 169 HE3 0.07 0.04 -0.03 -0.04 2.99 3.03 2p6iA1 ALA 170 H 0.10 0.31 -0.06 -0.55 8.40 8.19 2p6iA1 ALA 170 HA 0.00 0.09 0.31 -0.75 4.34 3.99 2p6iA1 ALA 170 HB3 0.23 0.04 0.15 -0.04 1.41 1.78 2p6iA1 GLU 171 H 0.03 0.07 -0.18 -0.55 8.60 7.98 2p6iA1 GLU 171 HA 0.04 0.13 0.52 -0.75 4.29 4.23 2p6iA1 GLU 171 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 2p6iA1 GLU 171 HB3 0.00 0.08 0.06 -0.04 1.99 2.10 2p6iA1 GLU 171 HG2 0.04 0.08 0.06 -0.04 2.34 2.47 2p6iA1 GLU 171 HG3 0.03 -0.10 0.04 -0.04 2.34 2.27 2p6iA1 LYS 172 H -0.05 0.30 -0.33 -0.55 8.42 7.79 2p6iA1 LYS 172 HA -0.04 0.17 0.74 -0.75 4.32 4.43 2p6iA1 LYS 172 HB2 -0.08 0.02 0.12 -0.04 1.87 1.88 2p6iA1 LYS 172 HB3 -0.09 0.01 0.09 -0.04 1.79 1.75 2p6iA1 LYS 172 HG2 -0.05 0.06 0.02 -0.04 1.46 1.45 2p6iA1 LYS 172 HG3 -0.04 -0.09 -0.14 -0.04 1.46 1.15 2p6iA1 LYS 172 HD2 -0.09 -0.03 0.02 -0.04 1.69 1.55 2p6iA1 LYS 172 HD3 -0.08 0.03 0.01 -0.04 1.68 1.61 2p6iA1 LYS 172 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.92 2p6iA1 LYS 172 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2p6iA1 ARG 173 H -0.08 0.23 -0.31 -0.55 8.46 7.75 2p6iA1 ARG 173 HA -0.18 0.00 0.29 -0.75 4.34 3.69 2p6iA1 ARG 173 HB2 -0.03 0.12 -0.46 -0.04 1.90 1.48 2p6iA1 ARG 173 HB3 0.01 -0.03 0.21 -0.04 1.80 1.95 2p6iA1 ARG 173 HG2 0.12 -0.03 0.05 -0.04 1.67 1.76 2p6iA1 ARG 173 HG3 0.04 0.07 -0.04 -0.04 1.67 1.70 2p6iA1 ARG 173 HD2 0.02 0.01 -0.07 -0.04 3.22 3.15 2p6iA1 ARG 173 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 2p6iA1 MET 174 H -0.34 0.32 -0.28 -0.55 8.47 7.62 2p6iA1 MET 174 HA -0.23 0.23 0.88 -0.75 4.52 4.65 2p6iA1 MET 174 HB2 -0.14 -0.12 0.08 -0.04 2.15 1.94 2p6iA1 MET 174 HB3 -0.08 -0.03 -0.10 -0.04 2.03 1.78 2p6iA1 MET 174 HG2 -0.12 0.09 -0.08 -0.04 2.63 2.48 2p6iA1 MET 174 HG3 -0.14 0.10 -0.13 -0.04 2.56 2.35 2p6iA1 MET 174 HE3 -0.23 -0.02 -0.00 -0.04 2.10 1.81 2p6iA1 TYR 175 H -0.01 0.31 0.07 -0.55 8.29 8.10 2p6iA1 TYR 175 HA 0.08 0.14 0.92 -0.75 4.56 4.95 2p6iA1 TYR 175 HB2 -0.01 0.01 0.10 -0.04 3.06 3.13 2p6iA1 TYR 175 HB3 0.01 0.02 0.04 -0.04 2.98 3.00 2p6iA1 TYR 175 HD2 0.04 0.04 -0.08 -0.04 7.15 7.11 2p6iA1 TYR 175 HE2 0.05 0.04 -0.12 -0.04 6.85 6.78 2p6iA1 MET 176 H 0.06 0.51 0.09 -0.55 8.47 8.58 2p6iA1 MET 176 HA 0.06 -0.04 0.41 -0.75 4.52 4.20 2p6iA1 MET 176 HB2 -0.68 -0.05 0.07 -0.04 2.15 1.45 2p6iA1 MET 176 HB3 -0.18 0.04 0.14 -0.04 2.03 2.00 2p6iA1 MET 176 HG2 -0.12 0.21 -0.20 -0.04 2.63 2.47 2p6iA1 MET 176 HG3 -0.29 -0.05 -0.03 -0.04 2.56 2.15 2p6iA1 MET 176 HE3 -0.79 0.00 -0.21 -0.04 2.10 1.06 2p6iA1 THR 177 H 0.04 0.06 0.24 -0.55 8.28 8.08 2p6iA1 THR 177 HA -0.12 0.22 0.79 -0.75 4.39 4.53 2p6iA1 THR 177 HB 0.23 -0.01 0.20 -0.04 4.32 4.71 2p6iA1 THR 177 HG23 -0.05 0.07 0.07 -0.04 1.22 1.27 2p6iA1 ALA 178 H 0.60 0.26 0.13 -0.55 8.40 8.84 2p6iA1 ALA 178 HA 0.05 0.09 0.45 -0.75 4.34 4.18 2p6iA1 ALA 178 HB3 -0.06 0.05 0.02 -0.04 1.41 1.38 2p6iA1 ASN 179 H 0.29 0.09 -0.16 -0.55 8.53 8.20 2p6iA1 ASN 179 HA 0.21 0.17 0.43 -0.75 4.76 4.81 2p6iA1 ASN 179 HB2 0.16 -0.15 0.08 -0.04 2.88 2.93 2p6iA1 ASN 179 HB3 0.14 0.21 0.07 -0.04 2.79 3.17 2p6iA1 ASN 179 HD21 0.00 0.46 -0.04 -0.04 7.03 7.42 2p6iA1 ASN 179 HD22 0.15 0.34 -0.18 -0.04 7.74 8.01 2p6iA1 GLU 180 H 0.11 0.03 -0.20 -0.55 8.60 8.00 2p6iA1 GLU 180 HA 0.09 0.09 0.39 -0.75 4.29 4.10 2p6iA1 GLU 180 HB2 0.03 0.07 0.10 -0.04 2.09 2.25 2p6iA1 GLU 180 HB3 0.08 0.03 0.02 -0.04 1.99 2.08 2p6iA1 GLU 180 HG2 0.11 0.07 0.04 -0.04 2.34 2.52 2p6iA1 GLU 180 HG3 0.10 -0.06 0.10 -0.04 2.34 2.44 2p6iA1 ALA 181 H 0.02 0.40 -0.38 -0.55 8.40 7.89 2p6iA1 ALA 181 HA -0.10 0.02 0.38 -0.75 4.34 3.89 2p6iA1 ALA 181 HB3 -0.10 0.02 0.02 -0.04 1.41 1.30 2p6iA1 MET 182 H 0.08 0.54 -0.22 -0.55 8.47 8.32 2p6iA1 MET 182 HA 0.08 0.00 0.42 -0.75 4.52 4.27 2p6iA1 MET 182 HB2 0.18 0.18 0.20 -0.04 2.15 2.67 2p6iA1 MET 182 HB3 0.29 -0.07 -0.03 -0.04 2.03 2.19 2p6iA1 MET 182 HG2 0.43 -0.05 -0.04 -0.04 2.63 2.93 2p6iA1 MET 182 HG3 0.16 0.18 0.00 -0.04 2.56 2.86 2p6iA1 MET 182 HE3 0.22 0.02 -0.38 -0.04 2.10 1.91 2p6iA1 GLU 183 H 0.11 0.58 -0.10 -0.55 8.60 8.65 2p6iA1 GLU 183 HA 0.14 0.01 0.38 -0.75 4.29 4.06 2p6iA1 GLU 183 HB2 0.10 0.08 0.15 -0.04 2.09 2.38 2p6iA1 GLU 183 HB3 0.10 -0.04 0.02 -0.04 1.99 2.04 2p6iA1 GLU 183 HG2 0.12 0.19 0.09 -0.04 2.34 2.70 2p6iA1 GLU 183 HG3 0.10 -0.07 -0.06 -0.04 2.34 2.27 2p6iA1 LEU 184 H 0.08 0.57 -0.17 -0.55 8.37 8.30 2p6iA1 LEU 184 HA 0.22 0.02 0.42 -0.75 4.35 4.25 2p6iA1 LEU 184 HB2 0.02 0.08 0.14 -0.04 1.64 1.84 2p6iA1 LEU 184 HB3 0.19 -0.03 -0.01 -0.04 1.64 1.76 2p6iA1 LEU 184 HG 0.06 0.08 0.06 -0.04 1.64 1.80 2p6iA1 LEU 184 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 2p6iA1 LEU 184 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.88 2p6iA1 LEU 185 H 0.02 0.57 -0.21 -0.55 8.37 8.19 2p6iA1 LEU 185 HA 0.14 -0.04 0.46 -0.75 4.35 4.16 2p6iA1 LEU 185 HB2 -0.45 0.19 0.18 -0.04 1.64 1.51 2p6iA1 LEU 185 HB3 -0.83 -0.06 -0.06 -0.04 1.64 0.65 2p6iA1 LEU 185 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 2p6iA1 LEU 185 HD13 -0.63 0.01 -0.14 -0.04 0.93 0.13 2p6iA1 LEU 185 HD23 0.09 -0.03 -0.06 -0.04 0.89 0.85 2p6iA1 LEU 186 H 0.20 0.60 -0.16 -0.55 8.37 8.46 2p6iA1 LEU 186 HA 0.29 0.08 0.49 -0.75 4.35 4.45 2p6iA1 LEU 186 HB2 0.16 0.16 0.15 -0.04 1.64 2.06 2p6iA1 LEU 186 HB3 0.13 -0.07 0.02 -0.04 1.64 1.68 2p6iA1 LEU 186 HG 0.38 0.20 -0.03 -0.04 1.64 2.15 2p6iA1 LEU 186 HD13 0.13 -0.02 -0.10 -0.04 0.93 0.90 2p6iA1 LEU 186 HD23 0.18 0.00 -0.15 -0.04 0.89 0.88 2p6iA1 LYS 187 H 0.12 0.48 -0.23 -0.55 8.42 8.23 2p6iA1 LYS 187 HA 0.00 0.01 0.43 -0.75 4.32 4.01 2p6iA1 LYS 187 HB2 0.15 0.21 0.22 -0.04 1.87 2.40 2p6iA1 LYS 187 HB3 -0.07 -0.04 0.01 -0.04 1.79 1.64 2p6iA1 LYS 187 HG2 0.04 -0.05 0.03 -0.04 1.46 1.45 2p6iA1 LYS 187 HG3 0.10 0.11 0.06 -0.04 1.46 1.69 2p6iA1 LYS 187 HD2 0.24 -0.00 -0.03 -0.04 1.69 1.87 2p6iA1 LYS 187 HD3 0.17 -0.02 -0.00 -0.04 1.68 1.79 2p6iA1 LYS 187 HE2 0.13 -0.02 -0.03 -0.04 2.99 3.03 2p6iA1 LYS 187 HE3 0.08 -0.02 -0.02 -0.04 2.99 3.00 2p6iA1 VAL 188 H 0.02 0.50 -0.05 -0.55 8.24 8.17 2p6iA1 VAL 188 HA -0.30 0.04 0.47 -0.75 4.13 3.59 2p6iA1 VAL 188 HB -0.13 0.08 0.16 -0.04 2.12 2.19 2p6iA1 VAL 188 HG13 -0.67 -0.04 0.03 -0.04 0.97 0.26 2p6iA1 VAL 188 HG23 0.02 0.08 0.08 -0.04 0.95 1.10 2p6iA1 GLU 189 H 0.01 0.56 -0.26 -0.55 8.60 8.35 2p6iA1 GLU 189 HA -0.09 -0.15 0.53 -0.75 4.29 3.82 2p6iA1 GLU 189 HB2 0.35 -0.02 0.21 -0.04 2.09 2.59 2p6iA1 GLU 189 HB3 0.16 0.25 0.29 -0.04 1.99 2.64 2p6iA1 GLU 189 HG2 0.16 0.20 0.01 -0.04 2.34 2.67 2p6iA1 GLU 189 HG3 0.09 0.04 -0.19 -0.04 2.34 2.24 2p6iA1 ASP 190 H -0.02 0.50 -0.09 -0.55 8.40 8.25 2p6iA1 ASP 190 HA -0.01 -0.01 0.44 -0.75 4.63 4.29 2p6iA1 ASP 190 HB2 -0.05 0.14 0.18 -0.04 2.71 2.94 2p6iA1 ASP 190 HB3 -0.04 -0.03 0.01 -0.04 2.70 2.60 2p6iA1 MET 191 H -0.15 0.30 -0.35 -0.55 8.47 7.72 2p6iA1 MET 191 HA -0.11 0.04 0.49 -0.75 4.52 4.19 2p6iA1 MET 191 HB2 -0.24 0.12 0.25 -0.04 2.15 2.24 2p6iA1 MET 191 HB3 -0.24 -0.04 0.09 -0.04 2.03 1.81 2p6iA1 MET 191 HG2 -0.17 -0.02 0.02 -0.04 2.63 2.42 2p6iA1 MET 191 HG3 -0.29 -0.03 0.02 -0.04 2.56 2.22 2p6iA1 MET 191 HE3 -0.23 -0.01 -0.00 -0.04 2.10 1.82 2p6iA1 LYS 192 H -0.27 0.61 0.16 -0.55 8.42 8.36 2p6iA1 LYS 192 HA -0.10 0.10 0.57 -0.75 4.32 4.15 2p6iA1 LYS 192 HB2 -0.44 -0.04 0.11 -0.04 1.87 1.45 2p6iA1 LYS 192 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 2p6iA1 LYS 192 HG2 -0.16 0.02 0.01 -0.04 1.46 1.29 2p6iA1 LYS 192 HG3 -0.36 0.06 0.09 -0.04 1.46 1.20 2p6iA1 LYS 192 HD2 -0.58 -0.05 -0.02 -0.04 1.69 1.00 2p6iA1 LYS 192 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 2p6iA1 LYS 192 HE2 -0.27 -0.01 0.01 -0.04 2.99 2.69 2p6iA1 LYS 192 HE3 -0.07 -0.06 -0.03 -0.04 2.99 2.79 2p6iA1 LYS 193 H -0.05 0.62 -0.07 -0.55 8.42 8.36 2p6iA1 LYS 193 HA 0.04 -0.01 0.36 -0.75 4.32 3.96 2p6iA1 LYS 193 HB2 -0.00 0.15 -0.11 -0.04 1.87 1.87 2p6iA1 LYS 193 HB3 0.01 -0.11 0.17 -0.04 1.79 1.82 2p6iA1 LYS 193 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 2p6iA1 LYS 193 HG3 -0.03 0.20 -0.39 -0.04 1.46 1.19 2p6iA1 LYS 193 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 2p6iA1 LYS 193 HD3 -0.01 -0.11 0.01 -0.04 1.68 1.54 2p6iA1 LYS 193 HE2 -0.03 0.19 0.09 -0.04 2.99 3.21 2p6iA1 LYS 193 HE3 -0.02 -0.11 0.03 -0.04 2.99 2.85 2p6iA1 GLY 194 H 0.23 -0.01 -0.11 -0.55 8.43 8.00 2p6iA1 GLY 194 HA2 0.07 0.27 0.67 -0.51 4.01 4.51 2p6iA1 GLY 194 HA3 0.16 -0.02 0.24 -0.51 4.01 3.88 2p6iA1 GLY 195 H 0.12 0.04 -0.16 -0.55 8.43 7.88 2p6iA1 GLY 195 HA2 0.05 -0.02 0.18 -0.51 4.01 3.71 2p6iA1 GLY 195 HA3 0.03 0.18 0.37 -0.51 4.01 4.09 2p6iA1 VAL 196 H 0.13 -0.09 -0.22 -0.55 8.24 7.51 2p6iA1 VAL 196 HA -0.03 0.23 0.46 -0.75 4.13 4.04 2p6iA1 VAL 196 HB -0.47 -0.11 0.01 -0.04 2.12 1.51 2p6iA1 VAL 196 HG13 -0.33 0.04 -0.17 -0.04 0.97 0.47 2p6iA1 VAL 196 HG23 -0.20 0.01 -0.16 -0.04 0.95 0.56 2p6iA1 PHE 197 H 0.28 0.03 -0.06 -0.55 8.34 8.03 2p6iA1 PHE 197 HA 0.04 0.19 0.77 -0.75 4.62 4.87 2p6iA1 PHE 197 HB2 0.08 0.01 -0.18 -0.04 3.15 3.02 2p6iA1 PHE 197 HB3 0.20 0.01 0.04 -0.04 3.06 3.26 2p6iA1 PHE 197 HD2 0.07 0.02 -0.19 -0.04 7.28 7.14 2p6iA1 PHE 197 HE2 0.06 0.04 -0.07 -0.04 7.38 7.37 2p6iA1 PHE 197 HZ 0.05 -0.02 -0.07 -0.04 7.32 7.24 2p6iA1 THR 198 H -0.23 0.20 0.02 -0.55 8.28 7.73 2p6iA1 THR 198 HA -0.00 0.28 0.87 -0.75 4.39 4.78 2p6iA1 THR 198 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 2p6iA1 THR 198 HG23 0.02 0.06 -0.32 -0.04 1.22 0.94 2p6iA1 ASP 199 H -0.04 0.23 0.13 -0.55 8.40 8.18 2p6iA1 ASP 199 HA -0.05 0.06 0.40 -0.75 4.63 4.29 2p6iA1 ASP 199 HB2 -0.03 0.02 0.12 -0.04 2.71 2.77 2p6iA1 ASP 199 HB3 -0.03 0.03 0.02 -0.04 2.70 2.67 2p6iA1 ASP 200 H -0.09 0.03 -0.39 -0.55 8.40 7.41 2p6iA1 ASP 200 HA -0.17 0.12 0.58 -0.75 4.63 4.40 2p6iA1 ASP 200 HB2 -0.09 -0.01 -0.03 -0.04 2.71 2.54 2p6iA1 ASP 200 HB3 -0.15 0.07 0.06 -0.04 2.70 2.64 2p6iA1 THR 201 H -0.16 0.35 -0.33 -0.55 8.28 7.59 2p6iA1 THR 201 HA -0.02 0.13 0.54 -0.75 4.39 4.29 2p6iA1 THR 201 HB -0.56 0.02 0.12 -0.04 4.32 3.86 2p6iA1 THR 201 HG23 -0.05 0.06 -0.11 -0.04 1.22 1.08 2p6iA1 LEU 202 H 0.05 0.18 0.19 -0.55 8.37 8.25 2p6iA1 LEU 202 HA -0.08 0.06 0.48 -0.75 4.35 4.06 2p6iA1 LEU 202 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 2p6iA1 LEU 202 HB3 -0.01 0.04 0.14 -0.04 1.64 1.77 2p6iA1 LEU 202 HG -0.11 0.07 -0.26 -0.04 1.64 1.29 2p6iA1 LEU 202 HD13 -0.36 -0.02 -0.09 -0.04 0.93 0.42 2p6iA1 LEU 202 HD23 -0.08 0.00 -0.07 -0.04 0.89 0.70 2p6iA1 VAL 203 H -0.07 0.65 0.38 -0.55 8.24 8.64 2p6iA1 VAL 203 HA -0.01 0.28 1.05 -0.75 4.13 4.70 2p6iA1 VAL 203 HB 0.05 -0.01 0.10 -0.04 2.12 2.21 2p6iA1 VAL 203 HG13 0.17 -0.01 -0.23 -0.04 0.97 0.87 2p6iA1 VAL 203 HG23 0.03 0.02 -0.13 -0.04 0.95 0.82 2p6iA1 VAL 204 H -0.05 0.60 0.41 -0.55 8.24 8.66 2p6iA1 VAL 204 HA -0.09 0.31 1.10 -0.75 4.13 4.69 2p6iA1 VAL 204 HB -0.08 -0.11 0.12 -0.04 2.12 2.00 2p6iA1 VAL 204 HG13 -0.07 0.00 -0.14 -0.04 0.97 0.72 2p6iA1 VAL 204 HG23 -0.11 -0.00 -0.17 -0.04 0.95 0.63 2p6iA1 VAL 205 H -0.17 0.91 0.40 -0.55 8.24 8.84 2p6iA1 VAL 205 HA -0.24 0.24 1.13 -0.75 4.13 4.50 2p6iA1 VAL 205 HB -0.70 0.03 0.12 -0.04 2.12 1.53 2p6iA1 VAL 205 HG13 -0.88 -0.01 -0.07 -0.04 0.97 -0.02 2p6iA1 VAL 205 HG23 -0.63 -0.01 -0.14 -0.04 0.95 0.13 2p6iA1 LEU 206 H -0.17 0.40 0.26 -0.55 8.37 8.31 2p6iA1 LEU 206 HA -0.11 0.43 0.97 -0.75 4.35 4.89 2p6iA1 LEU 206 HB2 -0.08 0.03 -0.11 -0.04 1.64 1.44 2p6iA1 LEU 206 HB3 -0.08 -0.10 0.10 -0.04 1.64 1.52 2p6iA1 LEU 206 HG -0.05 -0.11 -0.25 -0.04 1.64 1.19 2p6iA1 LEU 206 HD13 -0.05 0.05 -0.13 -0.04 0.93 0.76 2p6iA1 LEU 206 HD23 -0.06 -0.02 -0.17 -0.04 0.89 0.59 2p6iA1 ALA 207 H -0.11 0.69 0.28 -0.55 8.40 8.71 2p6iA1 ALA 207 HA 0.01 0.19 1.26 -0.75 4.34 5.05 2p6iA1 ALA 207 HB3 -0.20 0.02 0.11 -0.04 1.41 1.29 2p6iA1 ARG 208 H 0.10 0.61 0.24 -0.55 8.46 8.86 2p6iA1 ARG 208 HA 0.08 0.04 0.35 -0.75 4.34 4.06 2p6iA1 ARG 208 HB2 -0.10 0.06 0.08 -0.04 1.90 1.90 2p6iA1 ARG 208 HB3 -0.07 -0.09 0.09 -0.04 1.80 1.69 2p6iA1 ARG 208 HG2 0.15 0.12 -0.28 -0.04 1.67 1.62 2p6iA1 ARG 208 HG3 0.11 -0.01 -0.33 -0.04 1.67 1.40 2p6iA1 ARG 208 HD2 0.18 -0.07 -0.06 -0.04 3.22 3.22 2p6iA1 ARG 208 HD3 0.13 0.04 -0.07 -0.04 3.22 3.28 2p6iA1 ALA 209 H 0.00 0.05 -0.21 -0.55 8.40 7.69 2p6iA1 ALA 209 HA -0.06 0.14 0.40 -0.75 4.34 4.07 2p6iA1 ALA 209 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 2p6iA1 GLY 210 H -0.05 0.26 0.08 -0.55 8.43 8.18 2p6iA1 GLY 210 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 2p6iA1 GLY 210 HA3 0.06 0.02 0.69 -0.51 4.01 4.28 2p6iA1 SER 211 H -0.34 0.43 -0.41 -0.55 8.46 7.59 2p6iA1 SER 211 HA -0.32 0.02 0.49 -0.75 4.49 3.93 2p6iA1 SER 211 HB2 -0.67 -0.08 0.05 -0.04 3.95 3.20 2p6iA1 SER 211 HB3 -1.75 0.05 -0.01 -0.04 3.93 2.17 2p6iA1 LEU 212 H -0.09 0.09 0.11 -0.55 8.37 7.94 2p6iA1 LEU 212 HA -0.04 0.11 0.45 -0.75 4.35 4.11 2p6iA1 LEU 212 HB2 -0.02 -0.05 0.13 -0.04 1.64 1.66 2p6iA1 LEU 212 HB3 -0.02 0.05 0.00 -0.04 1.64 1.63 2p6iA1 LEU 212 HG 0.01 -0.00 0.03 -0.04 1.64 1.64 2p6iA1 LEU 212 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2p6iA1 LEU 212 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2p6iA1 ASN 213 H -0.11 -0.04 -0.26 -0.55 8.53 7.57 2p6iA1 ASN 213 HA -0.05 0.26 0.86 -0.75 4.76 5.09 2p6iA1 ASN 213 HB2 -0.05 -0.09 0.11 -0.04 2.88 2.81 2p6iA1 ASN 213 HB3 -0.03 0.05 0.12 -0.04 2.79 2.89 2p6iA1 ASN 213 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 2p6iA1 ASN 213 HD22 -0.03 0.10 0.04 -0.04 7.74 7.82 2p6iA1 PRO 214 HA -0.10 0.14 0.48 -0.51 4.44 4.45 2p6iA1 PRO 214 HB2 -0.06 0.01 -0.18 -0.04 2.28 2.01 2p6iA1 PRO 214 HB3 -0.10 0.00 -0.08 -0.04 2.02 1.80 2p6iA1 PRO 214 HG2 -0.04 0.04 -0.10 -0.04 2.03 1.89 2p6iA1 PRO 214 HG3 -0.05 -0.08 -0.04 -0.04 2.03 1.83 2p6iA1 PRO 214 HD2 -0.05 0.20 -0.05 -0.04 3.68 3.74 2p6iA1 PRO 214 HD3 -0.09 0.30 -0.35 -0.04 3.65 3.46 2p6iA1 THR 215 H -0.04 0.39 0.23 -0.55 8.28 8.31 2p6iA1 THR 215 HA -0.01 0.15 0.80 -0.75 4.39 4.58 2p6iA1 THR 215 HB -0.03 -0.06 0.24 -0.04 4.32 4.44 2p6iA1 THR 215 HG23 0.11 -0.02 -0.13 -0.04 1.22 1.14 2p6iA1 ILE 216 H -0.01 0.30 0.13 -0.55 8.25 8.12 2p6iA1 ILE 216 HA -0.05 0.26 1.06 -0.75 4.18 4.70 2p6iA1 ILE 216 HB -0.01 0.08 0.12 -0.04 1.89 2.05 2p6iA1 ILE 216 HG12 -0.02 -0.08 -0.23 -0.04 1.49 1.12 2p6iA1 ILE 216 HG13 -0.02 0.01 -0.46 -0.04 1.21 0.70 2p6iA1 ILE 216 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 2p6iA1 ILE 216 HD13 0.03 0.03 -0.09 -0.04 0.88 0.81 2p6iA1 ARG 217 H -0.08 0.54 0.32 -0.55 8.46 8.68 2p6iA1 ARG 217 HA -0.00 0.45 1.08 -0.75 4.34 5.12 2p6iA1 ARG 217 HB2 0.08 -0.11 -0.01 -0.04 1.90 1.81 2p6iA1 ARG 217 HB3 0.14 0.01 -0.08 -0.04 1.80 1.84 2p6iA1 ARG 217 HG2 0.06 0.09 -0.61 -0.04 1.67 1.16 2p6iA1 ARG 217 HG3 0.21 -0.08 -0.17 -0.04 1.67 1.58 2p6iA1 ARG 217 HD2 0.03 0.29 0.07 -0.04 3.22 3.57 2p6iA1 ARG 217 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.11 2p6iA1 ALA 218 H -0.03 0.58 0.22 -0.55 8.40 8.63 2p6iA1 ALA 218 HA -0.07 0.28 1.12 -0.75 4.34 4.92 2p6iA1 ALA 218 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.30 2p6iA1 GLY 219 H -0.12 0.57 0.36 -0.55 8.43 8.70 2p6iA1 GLY 219 HA2 -0.34 -0.00 0.40 -0.51 4.01 3.56 2p6iA1 GLY 219 HA3 -0.11 0.13 0.49 -0.51 4.01 4.01 2p6iA1 TYR 220 H -0.22 0.12 0.16 -0.55 8.29 7.79 2p6iA1 TYR 220 HA -0.05 0.33 0.47 -0.75 4.56 4.56 2p6iA1 TYR 220 HB2 -0.02 -0.09 0.14 -0.04 3.06 3.05 2p6iA1 TYR 220 HB3 -0.04 0.14 0.10 -0.04 2.98 3.14 2p6iA1 TYR 220 HD2 -0.03 0.05 -0.21 -0.04 7.15 6.92 2p6iA1 TYR 220 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.76 2p6iA1 VAL 221 H 0.01 0.59 0.21 -0.55 8.24 8.50 2p6iA1 VAL 221 HA 0.06 0.01 0.35 -0.75 4.13 3.79 2p6iA1 VAL 221 HB -0.15 0.03 0.17 -0.04 2.12 2.13 2p6iA1 VAL 221 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.79 2p6iA1 VAL 221 HG23 -0.45 0.09 0.03 -0.04 0.95 0.58 2p6iA1 LYS 222 H 0.04 0.56 -0.02 -0.55 8.42 8.44 2p6iA1 LYS 222 HA 0.04 0.02 0.35 -0.75 4.32 3.97 2p6iA1 LYS 222 HB2 0.02 0.01 0.06 -0.04 1.87 1.91 2p6iA1 LYS 222 HB3 0.00 -0.07 0.14 -0.04 1.79 1.81 2p6iA1 LYS 222 HG2 0.07 -0.04 0.00 -0.04 1.46 1.45 2p6iA1 LYS 222 HG3 0.04 0.03 -0.18 -0.04 1.46 1.32 2p6iA1 LYS 222 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2p6iA1 LYS 222 HD3 -0.06 -0.02 -0.11 -0.04 1.68 1.45 2p6iA1 LYS 222 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2p6iA1 LYS 222 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2p6iA1 ASP 223 H 0.09 0.35 -0.38 -0.55 8.40 7.91 2p6iA1 ASP 223 HA 0.04 0.15 0.67 -0.75 4.63 4.74 2p6iA1 ASP 223 HB2 0.08 0.06 0.04 -0.04 2.71 2.85 2p6iA1 ASP 223 HB3 0.05 0.02 0.05 -0.04 2.70 2.77 2p6iA1 LEU 224 H 0.09 0.33 -0.06 -0.55 8.37 8.18 2p6iA1 LEU 224 HA 0.10 0.20 0.88 -0.75 4.35 4.77 2p6iA1 LEU 224 HB2 0.14 0.06 -0.15 -0.04 1.64 1.65 2p6iA1 LEU 224 HB3 0.39 -0.05 -0.15 -0.04 1.64 1.79 2p6iA1 LEU 224 HG 0.27 0.02 -0.18 -0.04 1.64 1.71 2p6iA1 LEU 224 HD13 0.05 0.02 -0.39 -0.04 0.93 0.57 2p6iA1 LEU 224 HD23 0.06 0.01 -0.35 -0.04 0.89 0.57 2p6iA1 ILE 225 H 0.10 0.62 -0.00 -0.55 8.25 8.43 2p6iA1 ILE 225 HA 0.18 -0.01 0.28 -0.75 4.18 3.87 2p6iA1 ILE 225 HB 0.12 0.07 0.07 -0.04 1.89 2.11 2p6iA1 ILE 225 HG12 0.10 -0.00 -0.07 -0.04 1.49 1.47 2p6iA1 ILE 225 HG13 0.15 -0.02 0.12 -0.04 1.21 1.41 2p6iA1 ILE 225 HG23 0.07 0.02 -0.15 -0.04 0.93 0.83 2p6iA1 ILE 225 HD13 0.15 -0.02 -0.16 -0.04 0.88 0.81 2p6iA1 ARG 226 H 0.03 0.13 -0.60 -0.55 8.46 7.48 2p6iA1 ARG 226 HA 0.03 0.18 0.92 -0.75 4.34 4.71 2p6iA1 ARG 226 HB2 0.01 0.03 -0.06 -0.04 1.90 1.84 2p6iA1 ARG 226 HB3 -0.00 -0.02 0.09 -0.04 1.80 1.82 2p6iA1 ARG 226 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.63 2p6iA1 ARG 226 HG3 0.04 -0.03 -0.28 -0.04 1.67 1.36 2p6iA1 ARG 226 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.16 2p6iA1 ARG 226 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 2p6iA1 GLU 227 H -0.10 0.45 -0.23 -0.55 8.60 8.18 2p6iA1 GLU 227 HA -0.19 0.07 0.67 -0.75 4.29 4.08 2p6iA1 GLU 227 HB2 -0.16 0.09 0.12 -0.04 2.09 2.10 2p6iA1 GLU 227 HB3 -0.64 0.04 0.06 -0.04 1.99 1.40 2p6iA1 GLU 227 HG2 -0.49 0.07 -0.18 -0.04 2.34 1.70 2p6iA1 GLU 227 HG3 -0.19 -0.03 0.05 -0.04 2.34 2.13 2p6iA1 ASP 228 H -0.23 0.15 0.14 -0.55 8.40 7.91 2p6iA1 ASP 228 HA -0.16 0.06 0.72 -0.75 4.63 4.49 2p6iA1 ASP 228 HB2 -0.07 0.05 0.12 -0.04 2.71 2.76 2p6iA1 ASP 228 HB3 -0.09 0.03 0.19 -0.04 2.70 2.79 2p6iA1 PHE 229 H 0.03 0.16 0.14 -0.55 8.34 8.12 2p6iA1 PHE 229 HA -0.05 0.21 0.73 -0.75 4.62 4.76 2p6iA1 PHE 229 HB2 -0.20 -0.06 0.05 -0.04 3.15 2.90 2p6iA1 PHE 229 HB3 -0.33 0.01 0.09 -0.04 3.06 2.78 2p6iA1 PHE 229 HD2 -0.01 -0.06 -0.06 -0.04 7.28 7.10 2p6iA1 PHE 229 HE2 0.00 0.01 -0.14 -0.04 7.38 7.21 2p6iA1 PHE 229 HZ 0.00 -0.03 -0.10 -0.04 7.32 7.16 2p6iA1 GLY 230 H 0.09 -0.06 -0.26 -0.55 8.43 7.66 2p6iA1 GLY 230 HA2 0.09 -0.02 0.27 -0.51 4.01 3.84 2p6iA1 GLY 230 HA3 0.11 0.18 0.54 -0.51 4.01 4.34 2p6iA1 ASP 231 H 0.12 0.07 0.13 -0.55 8.40 8.17 2p6iA1 ASP 231 HA 0.11 0.02 0.40 -0.75 4.63 4.41 2p6iA1 ASP 231 HB2 0.10 0.00 0.11 -0.04 2.71 2.88 2p6iA1 ASP 231 HB3 0.06 0.10 0.12 -0.04 2.70 2.94 2p6iA1 PRO 232 HA -0.11 0.06 0.29 -0.51 4.44 4.17 2p6iA1 PRO 232 HB2 -0.10 -0.03 0.07 -0.04 2.28 2.18 2p6iA1 PRO 232 HB3 -0.16 0.05 0.03 -0.04 2.02 1.91 2p6iA1 PRO 232 HG2 -0.14 0.03 -0.00 -0.04 2.03 1.88 2p6iA1 PRO 232 HG3 0.14 0.03 0.06 -0.04 2.03 2.23 2p6iA1 PRO 232 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2p6iA1 PRO 232 HD3 -0.00 0.13 0.16 -0.04 3.65 3.89 2p6iA1 PRO 233 HA -0.02 0.04 0.42 -0.51 4.44 4.37 2p6iA1 PRO 233 HB2 0.07 0.09 0.12 -0.04 2.28 2.53 2p6iA1 PRO 233 HB3 0.00 -0.03 0.19 -0.04 2.02 2.14 2p6iA1 PRO 233 HG2 0.08 -0.08 0.19 -0.04 2.03 2.18 2p6iA1 PRO 233 HG3 0.05 0.23 0.28 -0.04 2.03 2.54 2p6iA1 PRO 233 HD2 0.11 0.07 0.49 -0.04 3.68 4.31 2p6iA1 PRO 233 HD3 -0.03 0.05 0.17 -0.04 3.65 3.80 2p6iA1 HIS 234 H 0.08 0.25 0.27 -0.55 8.41 8.46 2p6iA1 HIS 234 HA -0.01 0.29 1.04 -0.75 4.63 5.20 2p6iA1 HIS 234 HB2 0.02 0.09 0.15 -0.04 3.26 3.48 2p6iA1 HIS 234 HB3 -0.04 0.00 0.07 -0.04 3.20 3.18 2p6iA1 HIS 234 HD2 0.04 0.24 -0.61 -0.04 6.97 6.59 2p6iA1 HIS 234 HE1 0.21 -0.04 -0.06 -0.04 7.75 7.81 2p6iA1 ILE 235 H -0.01 0.52 0.38 -0.55 8.25 8.59 2p6iA1 ILE 235 HA -0.02 0.13 0.74 -0.75 4.18 4.28 2p6iA1 ILE 235 HB -0.01 -0.04 -0.07 -0.04 1.89 1.73 2p6iA1 ILE 235 HG12 -0.20 -0.05 -0.10 -0.04 1.49 1.09 2p6iA1 ILE 235 HG13 -0.14 0.27 0.10 -0.04 1.21 1.40 2p6iA1 ILE 235 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.74 2p6iA1 ILE 235 HD13 -0.11 -0.04 0.03 -0.04 0.88 0.72 2p6iA1 LEU 236 H -0.07 0.51 0.28 -0.55 8.37 8.55 2p6iA1 LEU 236 HA -0.09 0.34 1.21 -0.75 4.35 5.06 2p6iA1 LEU 236 HB2 -0.05 -0.07 -0.06 -0.04 1.64 1.42 2p6iA1 LEU 236 HB3 -0.06 -0.02 0.11 -0.04 1.64 1.63 2p6iA1 LEU 236 HG -0.00 0.06 -0.30 -0.04 1.64 1.35 2p6iA1 LEU 236 HD13 0.00 0.04 -0.03 -0.04 0.93 0.90 2p6iA1 LEU 236 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.67 2p6iA1 ILE 237 H -0.05 0.74 0.39 -0.55 8.25 8.78 2p6iA1 ILE 237 HA -0.01 0.32 1.10 -0.75 4.18 4.84 2p6iA1 ILE 237 HB -0.05 -0.01 0.14 -0.04 1.89 1.93 2p6iA1 ILE 237 HG12 0.14 -0.02 -0.11 -0.04 1.49 1.46 2p6iA1 ILE 237 HG13 -0.03 -0.10 -0.46 -0.04 1.21 0.57 2p6iA1 ILE 237 HG23 -0.09 0.00 -0.31 -0.04 0.93 0.50 2p6iA1 ILE 237 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.73 2p6iA1 VAL 238 H -0.01 0.52 0.22 -0.55 8.24 8.42 2p6iA1 VAL 238 HA 0.03 0.26 1.05 -0.75 4.13 4.72 2p6iA1 VAL 238 HB 0.04 -0.08 0.22 -0.04 2.12 2.26 2p6iA1 VAL 238 HG13 0.09 0.06 -0.01 -0.04 0.97 1.07 2p6iA1 VAL 238 HG23 0.18 -0.02 -0.08 -0.04 0.95 0.99 2p6iA1 PRO 239 HA -0.11 -0.12 0.37 -0.51 4.44 4.07 2p6iA1 PRO 239 HB2 -0.07 0.14 -0.09 -0.04 2.28 2.22 2p6iA1 PRO 239 HB3 -0.30 -0.06 -0.04 -0.04 2.02 1.58 2p6iA1 PRO 239 HG2 -0.12 0.02 -0.17 -0.04 2.03 1.72 2p6iA1 PRO 239 HG3 -0.20 -0.04 -0.13 -0.04 2.03 1.61 2p6iA1 PRO 239 HD2 -0.04 0.42 0.16 -0.04 3.68 4.18 2p6iA1 PRO 239 HD3 -0.06 0.28 0.03 -0.04 3.65 3.86 2p6iA1 GLY 240 H 0.61 -0.03 -0.18 -0.55 8.43 8.29 2p6iA1 GLY 240 HA2 -0.01 0.17 0.64 -0.51 4.01 4.30 2p6iA1 GLY 240 HA3 -0.06 0.07 -0.11 -0.51 4.01 3.40 2p6iA1 LYS 241 H -0.04 0.12 0.08 -0.55 8.42 8.03 2p6iA1 LYS 241 HA -0.00 0.01 0.52 -0.75 4.32 4.10 2p6iA1 LYS 241 HB2 -0.03 0.03 0.17 -0.04 1.87 2.00 2p6iA1 LYS 241 HB3 -0.04 0.01 0.07 -0.04 1.79 1.78 2p6iA1 LYS 241 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.35 2p6iA1 LYS 241 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 2p6iA1 LYS 241 HD2 -0.04 -0.04 -0.09 -0.04 1.69 1.48 2p6iA1 LYS 241 HD3 -0.03 0.07 0.02 -0.04 1.68 1.69 2p6iA1 LYS 241 HE2 -0.08 -0.04 -0.13 -0.04 2.99 2.70 2p6iA1 LYS 241 HE3 -0.08 -0.05 -0.04 -0.04 2.99 2.78 2p6iA1 LEU 242 H 0.00 0.10 0.14 -0.55 8.37 8.07 2p6iA1 LEU 242 HA 0.10 0.07 0.55 -0.75 4.35 4.31 2p6iA1 LEU 242 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.63 2p6iA1 LEU 242 HB3 0.00 -0.00 -0.01 -0.04 1.64 1.59 2p6iA1 LEU 242 HG -0.00 0.09 0.01 -0.04 1.64 1.70 2p6iA1 LEU 242 HD13 -0.04 0.00 -0.08 -0.04 0.93 0.77 2p6iA1 LEU 242 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 2p6iA1 HIS 243 H 0.20 0.09 0.18 -0.55 8.41 8.34 2p6iA1 HIS 243 HA 0.02 0.20 0.76 -0.75 4.63 4.86 2p6iA1 HIS 243 HB2 -0.09 -0.03 0.18 -0.04 3.26 3.28 2p6iA1 HIS 243 HB3 0.07 -0.13 0.10 -0.04 3.20 3.20 2p6iA1 HIS 243 HD2 0.14 -0.04 0.07 -0.04 6.97 7.09 2p6iA1 HIS 243 HE1 0.12 0.09 0.01 -0.04 7.75 7.93 2p6iA1 ILE 244 H 0.08 0.19 0.16 -0.55 8.25 8.13 2p6iA1 ILE 244 HA 0.03 0.18 0.46 -0.75 4.18 4.09 2p6iA1 ILE 244 HB 0.06 -0.05 0.18 -0.04 1.89 2.05 2p6iA1 ILE 244 HG12 0.01 0.11 0.11 -0.04 1.49 1.68 2p6iA1 ILE 244 HG13 0.01 -0.00 0.08 -0.04 1.21 1.26 2p6iA1 ILE 244 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 2p6iA1 ILE 244 HD13 0.01 0.01 0.07 -0.04 0.88 0.93 2p6iA1 VAL 245 H 0.12 0.09 -0.09 -0.55 8.24 7.81 2p6iA1 VAL 245 HA 0.06 0.10 0.43 -0.75 4.13 3.97 2p6iA1 VAL 245 HB 0.10 0.00 0.09 -0.04 2.12 2.28 2p6iA1 VAL 245 HG13 0.14 0.01 -0.08 -0.04 0.97 0.99 2p6iA1 VAL 245 HG23 0.09 0.03 0.02 -0.04 0.95 1.04 2p6iA1 GLU 246 H -0.01 0.04 -0.44 -0.55 8.60 7.64 2p6iA1 GLU 246 HA -0.12 0.24 0.53 -0.75 4.29 4.18 2p6iA1 GLU 246 HB2 -0.06 0.10 0.13 -0.04 2.09 2.22 2p6iA1 GLU 246 HB3 -0.16 0.04 -0.06 -0.04 1.99 1.77 2p6iA1 GLU 246 HG2 -0.59 0.20 0.14 -0.04 2.34 2.06 2p6iA1 GLU 246 HG3 -0.49 -0.11 0.09 -0.04 2.34 1.79 2p6iA1 ALA 247 H 0.00 0.47 -0.11 -0.55 8.40 8.22 2p6iA1 ALA 247 HA -0.02 0.02 0.32 -0.75 4.34 3.91 2p6iA1 ALA 247 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 2p6iA1 GLU 248 H 0.03 0.59 -0.14 -0.55 8.60 8.53 2p6iA1 GLU 248 HA 0.01 0.02 0.41 -0.75 4.29 3.98 2p6iA1 GLU 248 HB2 0.05 0.04 0.13 -0.04 2.09 2.27 2p6iA1 GLU 248 HB3 0.03 -0.02 0.01 -0.04 1.99 1.96 2p6iA1 GLU 248 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 2p6iA1 GLU 248 HG3 0.03 0.23 0.05 -0.04 2.34 2.61 2p6iA1 TYR 249 H 0.14 0.43 -0.32 -0.55 8.29 7.99 2p6iA1 TYR 249 HA -0.02 -0.01 0.49 -0.75 4.56 4.26 2p6iA1 TYR 249 HB2 -0.02 0.03 0.15 -0.04 3.06 3.17 2p6iA1 TYR 249 HB3 -0.05 0.14 0.16 -0.04 2.98 3.19 2p6iA1 TYR 249 HD2 -0.03 0.04 -0.25 -0.04 7.15 6.87 2p6iA1 TYR 249 HE2 -0.03 0.03 -0.15 -0.04 6.85 6.67 2p6iA1 LEU 250 H 0.11 0.57 -0.09 -0.55 8.37 8.41 2p6iA1 LEU 250 HA 0.08 0.05 0.35 -0.75 4.35 4.08 2p6iA1 LEU 250 HB2 -0.02 0.07 0.08 -0.04 1.64 1.73 2p6iA1 LEU 250 HB3 -0.03 -0.07 -0.03 -0.04 1.64 1.46 2p6iA1 LEU 250 HG 0.00 0.22 -0.01 -0.04 1.64 1.81 2p6iA1 LEU 250 HD13 -0.09 -0.04 -0.13 -0.04 0.93 0.63 2p6iA1 LEU 250 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2p6iA1 VAL 251 H -0.01 0.53 -0.33 -0.55 8.24 7.87 2p6iA1 VAL 251 HA -0.04 0.03 0.38 -0.75 4.13 3.75 2p6iA1 VAL 251 HB -0.02 0.07 0.11 -0.04 2.12 2.24 2p6iA1 VAL 251 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 2p6iA1 VAL 251 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.69 2p6iA1 GLU 252 H -0.07 0.58 0.03 -0.55 8.60 8.60 2p6iA1 GLU 252 HA -0.07 0.01 0.37 -0.75 4.29 3.84 2p6iA1 GLU 252 HB2 -0.15 0.04 0.17 -0.04 2.09 2.11 2p6iA1 GLU 252 HB3 -0.11 -0.05 0.02 -0.04 1.99 1.81 2p6iA1 GLU 252 HG2 -0.04 0.08 0.12 -0.04 2.34 2.46 2p6iA1 GLU 252 HG3 -0.04 -0.07 0.02 -0.04 2.34 2.21 2p6iA1 ILE 253 H -0.28 0.64 -0.03 -0.55 8.25 8.04 2p6iA1 ILE 253 HA -0.19 0.19 1.00 -0.75 4.18 4.42 2p6iA1 ILE 253 HB -0.87 0.09 0.03 -0.04 1.89 1.10 2p6iA1 ILE 253 HG12 -0.64 -0.06 -0.02 -0.04 1.49 0.72 2p6iA1 ILE 253 HG13 -1.15 -0.04 -0.01 -0.04 1.21 -0.04 2p6iA1 ILE 253 HG23 -0.20 -0.01 -0.03 -0.04 0.93 0.65 2p6iA1 ILE 253 HD13 -0.22 0.02 -0.10 -0.04 0.88 0.54 2p6iA1 ALA 254 H -0.11 0.30 0.01 -0.55 8.40 8.05 2p6iA1 ALA 254 HA -0.04 0.37 0.95 -0.75 4.34 4.86 2p6iA1 ALA 254 HB3 -0.00 -0.06 0.01 -0.04 1.41 1.31 2p6iA1 GLY 255 H -0.06 0.16 -0.32 -0.55 8.43 7.66 2p6iA1 GLY 255 HA2 -0.04 0.09 0.34 -0.51 4.01 3.89 2p6iA1 GLY 255 HA3 -0.03 -0.04 0.37 -0.51 4.01 3.81 2p6iA1 ALA 256 H -0.05 0.36 -0.16 -0.55 8.40 8.01 2p6iA1 ALA 256 HA -0.07 0.36 0.48 -0.75 4.34 4.35 2p6iA1 ALA 256 HB3 -0.08 -0.06 -0.23 -0.04 1.41 0.99 2p6iA1 PRO 257 HA -0.01 0.10 0.50 -0.51 4.44 4.52 2p6iA1 PRO 257 HB2 0.04 -0.12 0.07 -0.04 2.28 2.24 2p6iA1 PRO 257 HB3 0.06 0.04 0.15 -0.04 2.02 2.22 2p6iA1 PRO 257 HG2 -0.24 -0.06 0.13 -0.04 2.03 1.82 2p6iA1 PRO 257 HG3 -0.01 0.09 0.15 -0.04 2.03 2.22 2p6iA1 PRO 257 HD2 -0.24 0.02 0.16 -0.04 3.68 3.57 2p6iA1 PRO 257 HD3 -0.12 0.38 0.32 -0.04 3.65 4.20 2p6iA1 ARG 258 H 0.00 0.19 0.19 -0.55 8.46 8.29 2p6iA1 ARG 258 HA -0.01 0.11 0.40 -0.75 4.34 4.10 2p6iA1 ARG 258 HB2 0.01 -0.04 0.11 -0.04 1.90 1.94 2p6iA1 ARG 258 HB3 0.01 0.00 -0.03 -0.04 1.80 1.73 2p6iA1 ARG 258 HG2 -0.01 0.09 0.08 -0.04 1.67 1.79 2p6iA1 ARG 258 HG3 -0.00 0.01 0.06 -0.04 1.67 1.71 2p6iA1 ARG 258 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2p6iA1 ARG 258 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.17 2p6iA1 MET 259 H 0.04 0.04 -0.44 -0.55 8.47 7.57 2p6iA1 MET 259 HA 0.03 0.08 0.34 -0.75 4.52 4.22 2p6iA1 MET 259 HB2 0.05 0.05 0.08 -0.04 2.15 2.28 2p6iA1 MET 259 HB3 0.05 -0.02 0.05 -0.04 2.03 2.07 2p6iA1 MET 259 HG2 0.18 -0.07 -0.06 -0.04 2.63 2.63 2p6iA1 MET 259 HG3 0.20 0.08 -0.29 -0.04 2.56 2.51 2p6iA1 MET 259 HE3 0.08 -0.01 0.01 -0.04 2.10 2.14 2p6iA1 ILE 260 H 0.01 0.49 -0.40 -0.55 8.25 7.80 2p6iA1 ILE 260 HA 0.05 0.14 0.47 -0.75 4.18 4.09 2p6iA1 ILE 260 HB -0.02 -0.03 0.03 -0.04 1.89 1.83 2p6iA1 ILE 260 HG12 -0.05 0.31 -0.11 -0.04 1.49 1.59 2p6iA1 ILE 260 HG13 -0.02 0.01 -0.43 -0.04 1.21 0.72 2p6iA1 ILE 260 HG23 -0.10 -0.00 -0.05 -0.04 0.93 0.74 2p6iA1 ILE 260 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.64 2p6iA1 LEU 261 H 0.01 0.42 -0.46 -0.55 8.37 7.79 2p6iA1 LEU 261 HA 0.00 -0.00 0.35 -0.75 4.35 3.94 2p6iA1 LEU 261 HB2 0.01 0.13 0.08 -0.04 1.64 1.82 2p6iA1 LEU 261 HB3 0.01 -0.08 -0.06 -0.04 1.64 1.47 2p6iA1 LEU 261 HG -0.00 0.08 0.04 -0.04 1.64 1.72 2p6iA1 LEU 261 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 2p6iA1 LEU 261 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 2p6iA1 ARG 262 H 0.02 0.32 -0.42 -0.55 8.46 7.82 2p6iA1 ARG 262 HA 0.01 0.16 0.98 -0.75 4.34 4.73 2p6iA1 ARG 262 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 2p6iA1 ARG 262 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 2p6iA1 ARG 262 HG2 0.01 -0.08 0.03 -0.04 1.67 1.59 2p6iA1 ARG 262 HG3 0.02 0.29 0.18 -0.04 1.67 2.11 2p6iA1 ARG 262 HD2 0.01 -0.00 0.04 -0.04 3.22 3.22 2p6iA1 ARG 262 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2p6iA1 VAL 263 H 0.00 0.27 0.06 -0.55 8.24 8.02 2p6iA1 VAL 263 HA 0.00 0.09 0.48 -0.75 4.13 3.95 2p6iA1 VAL 263 HB -0.01 -0.09 0.06 -0.04 2.12 2.03 2p6iA1 VAL 263 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.84 2p6iA1 VAL 263 HG23 -0.00 0.06 -0.07 -0.04 0.95 0.90 2p6iA1 ASN 264 H -0.01 0.19 0.05 -0.55 8.53 8.22 2p6iA1 ASN 264 HA -0.01 0.16 0.89 -0.75 4.76 5.04 2p6iA1 ASN 264 HB2 -0.01 0.01 0.20 -0.04 2.88 3.05 2p6iA1 ASN 264 HB3 -0.01 0.00 0.15 -0.04 2.79 2.89 2p6iA1 ASN 264 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.92 2p6iA1 ASN 264 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.70 2p6iA1 VAL 265 H -0.02 0.26 -0.29 -0.55 8.24 7.64 2p6iA1 VAL 265 HA -0.04 0.08 0.08 -0.75 4.13 3.49 2p6iA1 VAL 265 HB -0.03 0.02 0.04 -0.04 2.12 2.12 2p6iA1 VAL 265 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.90 2p6iA1 VAL 265 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.91