============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 27 1.000 29.124 -66.666 -2.913 -99.200 -91.000 PHE 29 1.000 34.858 -66.536 -0.126 -99.200 -91.000 TYR 32 0.840 27.278 -69.866 0.682 -99.200 -91.000 TRP 35 1.040 33.274 -77.804 -1.859 -99.200 -91.000 TRP6 35 1.020 33.597 -80.069 -1.254 -99.200 -91.000 TRP 36 1.040 40.702 -74.107 -4.901 -99.200 -91.000 TRP6 36 1.020 40.751 -72.714 -6.813 -99.200 -91.000 TRP 47 1.040 36.166 -84.553 -3.221 -99.200 -91.000 TRP6 47 1.020 37.564 -84.149 -1.360 -99.200 -91.000 TYR 50 0.840 35.814 -80.495 2.504 -99.200 -91.000 TRP 52 1.040 34.891 -77.237 7.960 -99.200 -91.000 TRP6 52 1.020 34.385 -77.664 10.224 -99.200 -91.000 TYR 59 0.840 38.061 -81.151 6.329 -99.200 -91.000 TYR 60 0.840 44.561 -79.865 1.804 -99.200 -91.000 PHE 68 1.000 47.632 -79.678 -5.889 -99.200 -91.000 TYR 80 0.840 44.001 -66.060 -2.010 -99.200 -91.000 TYR 94 0.840 43.750 -77.773 -10.917 -99.200 -91.000 TYR 95 0.840 35.552 -76.166 -13.924 -99.200 -91.000 TYR 100 0.840 21.307 -76.557 -2.263 -99.200 -91.000 PHE 102 1.000 24.375 -70.571 4.752 -99.200 -91.000 TRP 103 1.040 27.016 -76.975 7.183 -99.200 -91.000 TRP6 103 1.020 26.675 -74.879 8.216 -99.200 -91.000 PHE 107 1.000 30.946 -79.754 -5.636 -99.200 -91.000 TRP 110 1.040 29.764 -75.926 -10.270 -99.200 -91.000 TRP6 110 1.020 31.456 -77.576 -10.195 -99.200 -91.000 PHE 129 1.000 52.963 -73.308 -42.580 -99.200 -91.000 TYR 149 0.840 48.773 -74.953 -31.142 -99.200 -91.000 PHE 150 1.000 53.329 -78.207 -24.569 -99.200 -91.000 TRP 158 1.040 38.308 -67.549 -40.122 -99.200 -91.000 TRP6 158 1.020 39.732 -67.703 -41.986 -99.200 -91.000 HIS 168 0.900 32.010 -75.652 -39.396 -99.200 -91.000 PHE 170 1.000 37.692 -79.040 -38.776 -99.200 -91.000 TYR 180 0.840 48.506 -79.981 -27.887 -99.200 -91.000 TYR 198 0.840 36.718 -63.801 -47.389 -99.200 -91.000 HIS 204 0.900 50.795 -70.775 -28.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hi6X1 GLU 1 HA 0.03 -0.08 0.19 -0.75 4.29 3.68 3hi6X1 GLU 1 HB2 0.02 -0.03 0.07 -0.04 2.09 2.10 3hi6X1 GLU 1 HB3 0.02 -0.03 0.04 -0.04 1.99 1.97 3hi6X1 GLU 1 HG2 0.02 -0.05 -0.11 -0.04 2.34 2.17 3hi6X1 GLU 1 HG3 0.03 0.05 -0.61 -0.04 2.34 1.77 3hi6X1 VAL 2 H 0.02 0.05 0.11 -0.55 8.24 7.87 3hi6X1 VAL 2 HA 0.13 0.26 0.81 -0.75 4.13 4.57 3hi6X1 VAL 2 HB -0.05 -0.02 -0.01 -0.04 2.12 1.99 3hi6X1 VAL 2 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 3hi6X1 VAL 2 HG23 -0.08 -0.02 -0.02 -0.04 0.95 0.79 3hi6X1 GLN 3 H 0.15 0.55 0.35 -0.55 8.47 8.97 3hi6X1 GLN 3 HA 0.05 0.09 0.35 -0.75 4.36 4.09 3hi6X1 GLN 3 HB2 0.05 -0.03 0.00 -0.04 2.15 2.14 3hi6X1 GLN 3 HB3 0.05 0.12 0.09 -0.04 2.02 2.23 3hi6X1 GLN 3 HG2 0.05 0.08 -0.48 -0.04 2.40 2.01 3hi6X1 GLN 3 HG3 0.05 -0.05 -0.13 -0.04 2.39 2.22 3hi6X1 GLN 3 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.88 3hi6X1 GLN 3 HE22 0.04 -0.02 -0.14 -0.04 7.69 7.54 3hi6X1 LEU 4 H 0.07 0.33 0.14 -0.55 8.37 8.36 3hi6X1 LEU 4 HA 0.07 0.34 0.78 -0.75 4.35 4.79 3hi6X1 LEU 4 HB2 0.06 0.02 -0.23 -0.04 1.64 1.45 3hi6X1 LEU 4 HB3 0.03 -0.05 -0.17 -0.04 1.64 1.41 3hi6X1 LEU 4 HG 0.10 -0.04 -0.51 -0.04 1.64 1.15 3hi6X1 LEU 4 HD13 -0.02 -0.03 -0.46 -0.04 0.93 0.37 3hi6X1 LEU 4 HD23 0.24 0.03 -0.14 -0.04 0.89 0.98 3hi6X1 LEU 5 H 0.02 0.63 0.20 -0.55 8.37 8.68 3hi6X1 LEU 5 HA 0.07 0.05 1.10 -0.75 4.35 4.81 3hi6X1 LEU 5 HB2 0.04 0.01 -0.01 -0.04 1.64 1.63 3hi6X1 LEU 5 HB3 0.02 -0.01 0.19 -0.04 1.64 1.80 3hi6X1 LEU 5 HG 0.04 0.11 -0.17 -0.04 1.64 1.58 3hi6X1 LEU 5 HD13 0.05 -0.03 0.10 -0.04 0.93 1.01 3hi6X1 LEU 5 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.86 3hi6X1 GLU 6 H 0.10 -0.03 0.20 -0.55 8.60 8.33 3hi6X1 GLU 6 HA 0.17 0.32 0.93 -0.75 4.29 4.97 3hi6X1 GLU 6 HB2 0.15 -0.01 -0.06 -0.04 2.09 2.13 3hi6X1 GLU 6 HB3 0.26 0.08 0.07 -0.04 1.99 2.37 3hi6X1 GLU 6 HG2 0.42 0.16 -0.00 -0.04 2.34 2.88 3hi6X1 GLU 6 HG3 0.17 0.03 0.00 -0.04 2.34 2.50 3hi6X1 SER 7 H 0.17 0.59 0.46 -0.55 8.46 9.13 3hi6X1 SER 7 HA 0.06 0.07 0.42 -0.75 4.49 4.29 3hi6X1 SER 7 HB2 0.04 -0.02 0.16 -0.04 3.95 4.08 3hi6X1 SER 7 HB3 0.05 0.13 0.06 -0.04 3.93 4.13 3hi6X1 GLY 8 H 0.02 0.19 0.19 -0.55 8.43 8.28 3hi6X1 GLY 8 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 3hi6X1 GLY 8 HA3 -0.01 0.26 0.81 -0.51 4.01 4.56 3hi6X1 GLY 9 H -0.00 -0.07 -0.11 -0.55 8.43 7.70 3hi6X1 GLY 9 HA2 -0.08 0.03 0.29 -0.51 4.01 3.75 3hi6X1 GLY 9 HA3 -0.02 0.06 0.20 -0.51 4.01 3.74 3hi6X1 GLY 10 H -0.04 0.20 0.35 -0.55 8.43 8.39 3hi6X1 GLY 10 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 3hi6X1 GLY 10 HA3 -0.03 0.11 0.56 -0.51 4.01 4.14 3hi6X1 LEU 11 H -0.01 0.19 0.19 -0.55 8.37 8.19 3hi6X1 LEU 11 HA 0.02 0.25 0.96 -0.75 4.35 4.84 3hi6X1 LEU 11 HB2 0.00 -0.03 0.07 -0.04 1.64 1.65 3hi6X1 LEU 11 HB3 0.03 -0.02 0.19 -0.04 1.64 1.80 3hi6X1 LEU 11 HG 0.10 -0.00 -0.23 -0.04 1.64 1.47 3hi6X1 LEU 11 HD13 0.17 0.06 -0.04 -0.04 0.93 1.08 3hi6X1 LEU 11 HD23 0.20 0.02 -0.08 -0.04 0.89 0.99 3hi6X1 VAL 12 H 0.04 0.76 0.40 -0.55 8.24 8.89 3hi6X1 VAL 12 HA 0.01 0.13 0.90 -0.75 4.13 4.42 3hi6X1 VAL 12 HB 0.00 -0.05 -0.11 -0.04 2.12 1.92 3hi6X1 VAL 12 HG13 -0.01 0.08 -0.19 -0.04 0.97 0.81 3hi6X1 VAL 12 HG23 -0.04 0.01 -0.33 -0.04 0.95 0.55 3hi6X1 GLN 13 H 0.02 0.10 0.11 -0.55 8.47 8.15 3hi6X1 GLN 13 HA 0.04 0.23 0.49 -0.75 4.36 4.37 3hi6X1 GLN 13 HB2 0.02 -0.08 0.08 -0.04 2.15 2.12 3hi6X1 GLN 13 HB3 0.02 0.08 -0.01 -0.04 2.02 2.07 3hi6X1 GLN 13 HG2 0.04 0.18 0.06 -0.04 2.40 2.63 3hi6X1 GLN 13 HG3 0.03 -0.04 0.04 -0.04 2.39 2.38 3hi6X1 GLN 13 HE21 0.01 -0.06 0.05 -0.04 6.97 6.93 3hi6X1 GLN 13 HE22 0.02 0.20 0.04 -0.04 7.69 7.90 3hi6X1 PRO 14 HA 0.04 0.21 0.34 -0.51 4.44 4.51 3hi6X1 PRO 14 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 3hi6X1 PRO 14 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 3hi6X1 PRO 14 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 3hi6X1 PRO 14 HG3 0.04 0.01 -0.10 -0.04 2.03 1.94 3hi6X1 PRO 14 HD2 0.02 0.11 0.10 -0.04 3.68 3.87 3hi6X1 PRO 14 HD3 0.04 0.11 -0.24 -0.04 3.65 3.52 3hi6X1 GLY 15 H 0.03 0.63 0.13 -0.55 8.43 8.67 3hi6X1 GLY 15 HA2 0.02 -0.04 0.33 -0.51 4.01 3.80 3hi6X1 GLY 15 HA3 0.01 0.14 0.76 -0.51 4.01 4.42 3hi6X1 GLY 16 H 0.01 0.52 -0.33 -0.55 8.43 8.09 3hi6X1 GLY 16 HA2 -0.01 0.04 0.42 -0.51 4.01 3.95 3hi6X1 GLY 16 HA3 -0.00 0.08 0.31 -0.51 4.01 3.89 3hi6X1 SER 17 H -0.03 0.17 0.23 -0.55 8.46 8.28 3hi6X1 SER 17 HA -0.06 0.26 0.87 -0.75 4.49 4.80 3hi6X1 SER 17 HB2 -0.07 0.09 0.17 -0.04 3.95 4.10 3hi6X1 SER 17 HB3 -0.04 -0.09 0.13 -0.04 3.93 3.89 3hi6X1 LEU 18 H -0.15 0.63 0.35 -0.55 8.37 8.65 3hi6X1 LEU 18 HA -0.10 0.09 0.65 -0.75 4.35 4.23 3hi6X1 LEU 18 HB2 -0.11 0.04 -0.34 -0.04 1.64 1.20 3hi6X1 LEU 18 HB3 -0.22 -0.05 -0.09 -0.04 1.64 1.23 3hi6X1 LEU 18 HG -0.15 0.04 -0.17 -0.04 1.64 1.32 3hi6X1 LEU 18 HD13 -0.07 0.04 0.04 -0.04 0.93 0.90 3hi6X1 LEU 18 HD23 -0.14 -0.02 -0.13 -0.04 0.89 0.56 3hi6X1 ARG 19 H -0.10 0.25 0.17 -0.55 8.46 8.22 3hi6X1 ARG 19 HA -0.17 0.33 1.18 -0.75 4.34 4.93 3hi6X1 ARG 19 HB2 -0.08 -0.05 -0.04 -0.04 1.90 1.70 3hi6X1 ARG 19 HB3 -0.04 -0.01 0.09 -0.04 1.80 1.80 3hi6X1 ARG 19 HG2 0.02 0.13 -0.15 -0.04 1.67 1.62 3hi6X1 ARG 19 HG3 -0.06 -0.04 -0.09 -0.04 1.67 1.44 3hi6X1 ARG 19 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 3hi6X1 ARG 19 HD3 0.03 -0.01 -0.18 -0.04 3.22 3.03 3hi6X1 LEU 20 H -0.26 0.56 0.33 -0.55 8.37 8.44 3hi6X1 LEU 20 HA -0.06 0.27 1.03 -0.75 4.35 4.84 3hi6X1 LEU 20 HB2 -0.88 -0.10 0.05 -0.04 1.64 0.66 3hi6X1 LEU 20 HB3 -0.19 0.03 0.06 -0.04 1.64 1.50 3hi6X1 LEU 20 HG -0.57 0.05 -0.10 -0.04 1.64 0.98 3hi6X1 LEU 20 HD13 -0.72 -0.01 -0.12 -0.04 0.93 0.04 3hi6X1 LEU 20 HD23 -0.22 0.02 -0.37 -0.04 0.89 0.27 3hi6X1 SER 21 H 0.15 0.53 0.35 -0.55 8.46 8.95 3hi6X1 SER 21 HA 0.22 0.32 0.97 -0.75 4.49 5.25 3hi6X1 SER 21 HB2 0.12 -0.04 0.01 -0.04 3.95 4.01 3hi6X1 SER 21 HB3 0.07 -0.02 0.03 -0.04 3.93 3.97 3hi6X1 CYS 22 H -0.03 0.42 0.22 -0.55 8.50 8.56 3hi6X1 CYS 22 HA 0.06 0.30 0.75 -0.75 4.58 4.95 3hi6X1 CYS 22 HB2 -0.07 -0.01 -0.18 -0.04 2.97 2.68 3hi6X1 CYS 22 HB3 -0.10 0.02 0.01 -0.04 2.97 2.86 3hi6X1 ALA 23 H -0.02 0.50 0.24 -0.55 8.40 8.58 3hi6X1 ALA 23 HA -0.20 0.19 0.89 -0.75 4.34 4.47 3hi6X1 ALA 23 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 3hi6X1 ALA 24 H -0.38 0.69 0.44 -0.55 8.40 8.60 3hi6X1 ALA 24 HA 0.04 0.21 1.02 -0.75 4.34 4.86 3hi6X1 ALA 24 HB3 -0.28 -0.03 0.11 -0.04 1.41 1.18 3hi6X1 SER 25 H 0.13 0.64 0.42 -0.55 8.46 9.09 3hi6X1 SER 25 HA -0.05 0.08 0.56 -0.75 4.49 4.33 3hi6X1 SER 25 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 3hi6X1 SER 25 HB3 -0.01 0.09 -0.00 -0.04 3.93 3.96 3hi6X1 GLY 26 H 0.02 0.15 0.16 -0.55 8.43 8.22 3hi6X1 GLY 26 HA2 0.07 0.02 0.33 -0.51 4.01 3.92 3hi6X1 GLY 26 HA3 0.11 0.28 0.40 -0.51 4.01 4.30 3hi6X1 PHE 27 H 0.01 0.17 -0.27 -0.55 8.34 7.69 3hi6X1 PHE 27 HA 0.06 0.15 0.55 -0.75 4.62 4.64 3hi6X1 PHE 27 HB2 0.02 -0.05 0.06 -0.04 3.15 3.13 3hi6X1 PHE 27 HB3 -0.01 0.11 -0.25 -0.04 3.06 2.86 3hi6X1 PHE 27 HD2 -0.18 0.09 -0.22 -0.04 7.28 6.93 3hi6X1 PHE 27 HE2 -0.26 0.08 -0.10 -0.04 7.38 7.06 3hi6X1 PHE 27 HZ 0.09 0.03 -0.11 -0.04 7.32 7.28 3hi6X1 THR 28 H 0.34 0.19 0.04 -0.55 8.28 8.30 3hi6X1 THR 28 HA 0.02 0.13 0.47 -0.75 4.39 4.26 3hi6X1 THR 28 HB 0.23 0.01 0.20 -0.04 4.32 4.72 3hi6X1 THR 28 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 3hi6X1 PHE 29 H -0.25 0.55 0.19 -0.55 8.34 8.28 3hi6X1 PHE 29 HA -0.27 0.03 0.26 -0.75 4.62 3.88 3hi6X1 PHE 29 HB2 -0.59 0.07 0.11 -0.04 3.15 2.69 3hi6X1 PHE 29 HB3 -0.21 -0.02 0.15 -0.04 3.06 2.95 3hi6X1 PHE 29 HD2 -0.08 -0.03 -0.08 -0.04 7.28 7.05 3hi6X1 PHE 29 HE2 0.01 -0.04 -0.24 -0.04 7.38 7.07 3hi6X1 PHE 29 HZ -0.00 0.02 -0.39 -0.04 7.32 6.91 3hi6X1 SER 30 H 0.10 0.06 -0.25 -0.55 8.46 7.82 3hi6X1 SER 30 HA -0.11 0.17 0.34 -0.75 4.49 4.13 3hi6X1 SER 30 HB2 0.02 0.03 0.07 -0.04 3.95 4.02 3hi6X1 SER 30 HB3 0.09 0.00 0.09 -0.04 3.93 4.08 3hi6X1 ARG 31 H 0.06 0.51 -0.30 -0.55 8.46 8.17 3hi6X1 ARG 31 HA -0.19 0.09 0.76 -0.75 4.34 4.24 3hi6X1 ARG 31 HB2 -0.21 0.13 0.09 -0.04 1.90 1.87 3hi6X1 ARG 31 HB3 -1.10 -0.06 0.08 -0.04 1.80 0.68 3hi6X1 ARG 31 HG2 -0.28 0.01 -0.00 -0.04 1.67 1.36 3hi6X1 ARG 31 HG3 -0.11 -0.05 -0.02 -0.04 1.67 1.46 3hi6X1 ARG 31 HD2 -0.08 -0.04 0.03 -0.04 3.22 3.09 3hi6X1 ARG 31 HD3 -0.81 -0.01 0.02 -0.04 3.22 2.37 3hi6X1 TYR 32 H 0.13 0.47 -0.10 -0.55 8.29 8.24 3hi6X1 TYR 32 HA 0.16 0.15 0.73 -0.75 4.56 4.85 3hi6X1 TYR 32 HB2 0.08 0.08 0.10 -0.04 3.06 3.28 3hi6X1 TYR 32 HB3 0.13 0.10 0.02 -0.04 2.98 3.19 3hi6X1 TYR 32 HD2 0.17 0.21 -0.01 -0.04 7.15 7.49 3hi6X1 TYR 32 HE2 0.17 -0.10 -0.03 -0.04 6.85 6.85 3hi6X1 VAL 33 H 0.19 0.65 0.41 -0.55 8.24 8.94 3hi6X1 VAL 33 HA 0.06 0.22 0.79 -0.75 4.13 4.45 3hi6X1 VAL 33 HB 0.16 -0.00 0.24 -0.04 2.12 2.47 3hi6X1 VAL 33 HG13 -0.32 -0.01 -0.20 -0.04 0.97 0.40 3hi6X1 VAL 33 HG23 -0.00 -0.01 0.12 -0.04 0.95 1.02 3hi6X1 MET 34 H -0.02 0.49 0.31 -0.55 8.47 8.70 3hi6X1 MET 34 HA 0.18 0.18 0.99 -0.75 4.52 5.12 3hi6X1 MET 34 HB2 0.02 -0.00 0.04 -0.04 2.15 2.17 3hi6X1 MET 34 HB3 0.03 -0.03 -0.02 -0.04 2.03 1.97 3hi6X1 MET 34 HG2 -0.18 0.24 -0.28 -0.04 2.63 2.36 3hi6X1 MET 34 HG3 -0.17 -0.05 -0.12 -0.04 2.56 2.18 3hi6X1 MET 34 HE3 0.20 -0.00 -0.20 -0.04 2.10 2.05 3hi6X1 TRP 35 H 0.25 0.62 0.37 -0.55 7.97 8.66 3hi6X1 TRP 35 HA 0.23 0.24 1.16 -0.75 4.62 5.49 3hi6X1 TRP 35 HB2 0.02 -0.10 -0.09 -0.04 3.23 3.02 3hi6X1 TRP 35 HB3 0.25 0.06 -0.09 -0.04 3.23 3.41 3hi6X1 TRP 35 HD1 0.03 0.12 -0.38 -0.04 7.22 6.95 3hi6X1 TRP 35 HE1 -0.19 0.04 -0.29 -0.04 10.20 9.73 3hi6X1 TRP 35 HE3 0.34 0.04 -0.12 -0.04 7.59 7.81 3hi6X1 TRP 35 HZ2 -0.64 0.10 -0.13 -0.04 7.44 6.73 3hi6X1 TRP 35 HZ3 -1.45 -0.05 -0.17 -0.04 7.13 5.42 3hi6X1 TRP 35 HH2 -1.07 -0.02 -0.12 -0.04 7.19 5.94 3hi6X1 TRP 36 H 0.66 0.55 0.32 -0.55 7.97 8.95 3hi6X1 TRP 36 HA 0.32 0.34 0.87 -0.75 4.62 5.40 3hi6X1 TRP 36 HB2 0.38 -0.08 0.12 -0.04 3.23 3.61 3hi6X1 TRP 36 HB3 0.40 0.02 -0.02 -0.04 3.23 3.59 3hi6X1 TRP 36 HD1 0.24 -0.03 -0.18 -0.04 7.22 7.21 3hi6X1 TRP 36 HE1 0.16 0.14 -0.43 -0.04 10.20 10.04 3hi6X1 TRP 36 HE3 0.30 0.08 -0.34 -0.04 7.59 7.59 3hi6X1 TRP 36 HZ2 0.07 0.08 -0.56 -0.04 7.44 7.00 3hi6X1 TRP 36 HZ3 0.15 0.00 -0.31 -0.04 7.13 6.93 3hi6X1 TRP 36 HH2 0.07 0.08 -0.40 -0.04 7.19 6.89 3hi6X1 VAL 37 H 0.48 0.88 0.27 -0.55 8.24 9.33 3hi6X1 VAL 37 HA 0.41 0.09 0.89 -0.75 4.13 4.77 3hi6X1 VAL 37 HB 0.27 -0.02 -0.08 -0.04 2.12 2.26 3hi6X1 VAL 37 HG13 0.24 -0.00 -0.37 -0.04 0.97 0.80 3hi6X1 VAL 37 HG23 -0.20 -0.02 -0.34 -0.04 0.95 0.35 3hi6X1 ARG 38 H 0.18 0.76 0.32 -0.55 8.46 9.17 3hi6X1 ARG 38 HA 0.03 0.32 1.23 -0.75 4.34 5.17 3hi6X1 ARG 38 HB2 -0.69 0.07 -0.07 -0.04 1.90 1.17 3hi6X1 ARG 38 HB3 -0.59 -0.09 -0.14 -0.04 1.80 0.94 3hi6X1 ARG 38 HG2 0.01 0.05 0.03 -0.04 1.67 1.72 3hi6X1 ARG 38 HG3 -0.08 -0.02 -0.24 -0.04 1.67 1.29 3hi6X1 ARG 38 HD2 -0.19 0.13 -0.16 -0.04 3.22 2.95 3hi6X1 ARG 38 HD3 0.08 -0.07 -0.12 -0.04 3.22 3.07 3hi6X1 GLN 39 H -0.04 0.59 0.23 -0.55 8.47 8.70 3hi6X1 GLN 39 HA 0.05 0.27 0.84 -0.75 4.36 4.76 3hi6X1 GLN 39 HB2 0.17 -0.07 -0.22 -0.04 2.15 1.99 3hi6X1 GLN 39 HB3 0.15 -0.10 0.11 -0.04 2.02 2.14 3hi6X1 GLN 39 HG2 0.05 0.01 -0.18 -0.04 2.40 2.24 3hi6X1 GLN 39 HG3 0.04 0.20 -0.23 -0.04 2.39 2.36 3hi6X1 GLN 39 HE21 -0.05 -0.11 -0.03 -0.04 6.97 6.74 3hi6X1 GLN 39 HE22 -0.00 0.44 0.12 -0.04 7.69 8.20 3hi6X1 ALA 40 H 0.02 0.15 0.07 -0.55 8.40 8.09 3hi6X1 ALA 40 HA 0.03 0.14 0.75 -0.75 4.34 4.50 3hi6X1 ALA 40 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 3hi6X1 PRO 41 HA 0.03 -0.00 0.31 -0.51 4.44 4.26 3hi6X1 PRO 41 HB2 0.05 0.03 0.04 -0.04 2.28 2.36 3hi6X1 PRO 41 HB3 0.04 0.01 0.08 -0.04 2.02 2.10 3hi6X1 PRO 41 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 3hi6X1 PRO 41 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 3hi6X1 PRO 41 HD2 0.05 0.11 0.13 -0.04 3.68 3.92 3hi6X1 PRO 41 HD3 0.05 0.23 0.18 -0.04 3.65 4.07 3hi6X1 GLY 42 H 0.03 0.11 0.20 -0.55 8.43 8.21 3hi6X1 GLY 42 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 3hi6X1 GLY 42 HA3 0.03 0.04 0.44 -0.51 4.01 4.00 3hi6X1 LYS 43 H 0.02 0.42 -0.12 -0.55 8.42 8.19 3hi6X1 LYS 43 HA 0.02 0.13 0.82 -0.75 4.32 4.54 3hi6X1 LYS 43 HB2 0.03 0.04 -0.04 -0.04 1.87 1.85 3hi6X1 LYS 43 HB3 0.02 -0.15 0.12 -0.04 1.79 1.74 3hi6X1 LYS 43 HG2 0.03 0.22 -0.56 -0.04 1.46 1.11 3hi6X1 LYS 43 HG3 0.03 -0.05 -0.13 -0.04 1.46 1.27 3hi6X1 LYS 43 HD2 0.02 -0.09 -0.02 -0.04 1.69 1.56 3hi6X1 LYS 43 HD3 0.02 0.20 -0.08 -0.04 1.68 1.78 3hi6X1 LYS 43 HE2 0.03 0.11 -0.10 -0.04 2.99 2.99 3hi6X1 LYS 43 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 3hi6X1 GLY 44 H 0.02 0.07 0.11 -0.55 8.43 8.08 3hi6X1 GLY 44 HA2 0.01 0.11 0.49 -0.51 4.01 4.11 3hi6X1 GLY 44 HA3 0.03 0.01 0.32 -0.51 4.01 3.85 3hi6X1 LEU 45 H 0.03 0.09 0.15 -0.55 8.37 8.09 3hi6X1 LEU 45 HA 0.08 0.25 0.60 -0.75 4.35 4.52 3hi6X1 LEU 45 HB2 0.07 -0.05 0.12 -0.04 1.64 1.74 3hi6X1 LEU 45 HB3 0.13 -0.01 -0.10 -0.04 1.64 1.62 3hi6X1 LEU 45 HG -0.06 -0.01 -0.06 -0.04 1.64 1.47 3hi6X1 LEU 45 HD13 -0.20 -0.00 -0.04 -0.04 0.93 0.65 3hi6X1 LEU 45 HD23 -0.11 0.02 -0.17 -0.04 0.89 0.59 3hi6X1 GLU 46 H 0.12 0.84 0.34 -0.55 8.60 9.35 3hi6X1 GLU 46 HA 0.11 0.11 0.94 -0.75 4.29 4.70 3hi6X1 GLU 46 HB2 0.03 0.01 -0.09 -0.04 2.09 2.00 3hi6X1 GLU 46 HB3 0.04 0.01 0.12 -0.04 1.99 2.12 3hi6X1 GLU 46 HG2 -0.10 0.16 -0.32 -0.04 2.34 2.04 3hi6X1 GLU 46 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.20 3hi6X1 TRP 47 H 0.37 0.15 0.11 -0.55 7.97 8.06 3hi6X1 TRP 47 HA 0.32 0.11 0.83 -0.75 4.62 5.12 3hi6X1 TRP 47 HB2 0.67 0.08 0.05 -0.04 3.23 3.99 3hi6X1 TRP 47 HB3 0.30 0.01 0.05 -0.04 3.23 3.55 3hi6X1 TRP 47 HD1 0.20 0.03 0.04 -0.04 7.22 7.45 3hi6X1 TRP 47 HE1 0.20 0.01 -0.02 -0.04 10.20 10.36 3hi6X1 TRP 47 HE3 0.59 0.01 -0.46 -0.04 7.59 7.69 3hi6X1 TRP 47 HZ2 0.25 0.01 -0.09 -0.04 7.44 7.57 3hi6X1 TRP 47 HZ3 0.29 -0.01 -0.57 -0.04 7.13 6.81 3hi6X1 TRP 47 HH2 0.29 0.03 -0.32 -0.04 7.19 7.15 3hi6X1 VAL 48 H 0.60 0.50 0.36 -0.55 8.24 9.16 3hi6X1 VAL 48 HA -0.09 0.12 1.03 -0.75 4.13 4.43 3hi6X1 VAL 48 HB 0.25 -0.03 0.05 -0.04 2.12 2.34 3hi6X1 VAL 48 HG13 0.14 0.03 -0.17 -0.04 0.97 0.93 3hi6X1 VAL 48 HG23 0.56 0.02 -0.13 -0.04 0.95 1.36 3hi6X1 SER 49 H 0.83 0.36 0.32 -0.55 8.46 9.42 3hi6X1 SER 49 HA 0.48 0.20 0.68 -0.75 4.49 5.09 3hi6X1 SER 49 HB2 0.45 0.04 -0.23 -0.04 3.95 4.17 3hi6X1 SER 49 HB3 0.51 -0.10 -0.02 -0.04 3.93 4.29 3hi6X1 TYR 50 H -0.10 0.42 0.31 -0.55 8.29 8.37 3hi6X1 TYR 50 HA -0.11 0.22 0.50 -0.75 4.56 4.42 3hi6X1 TYR 50 HB2 -1.23 0.09 0.07 -0.04 3.06 1.96 3hi6X1 TYR 50 HB3 -1.45 0.01 0.00 -0.04 2.98 1.50 3hi6X1 TYR 50 HD2 -0.55 -0.01 -0.31 -0.04 7.15 6.23 3hi6X1 TYR 50 HE2 -0.50 -0.01 -0.17 -0.04 6.85 6.14 3hi6X1 ILE 51 H -0.01 0.52 0.30 -0.55 8.25 8.51 3hi6X1 ILE 51 HA 0.01 0.23 0.99 -0.75 4.18 4.66 3hi6X1 ILE 51 HB 0.06 -0.05 -0.23 -0.04 1.89 1.63 3hi6X1 ILE 51 HG12 0.09 0.18 -0.15 -0.04 1.49 1.57 3hi6X1 ILE 51 HG13 0.03 0.14 -0.06 -0.04 1.21 1.27 3hi6X1 ILE 51 HG23 0.09 0.03 -0.05 -0.04 0.93 0.96 3hi6X1 ILE 51 HD13 0.11 0.02 -0.18 -0.04 0.88 0.78 3hi6X1 TRP 52 H 0.29 0.49 0.19 -0.55 7.97 8.39 3hi6X1 TRP 52 HA 0.00 0.12 0.56 -0.75 4.62 4.54 3hi6X1 TRP 52 HB2 -0.02 -0.10 0.13 -0.04 3.23 3.20 3hi6X1 TRP 52 HB3 -0.05 -0.04 0.08 -0.04 3.23 3.18 3hi6X1 TRP 52 HD1 0.12 -0.03 -0.16 -0.04 7.22 7.11 3hi6X1 TRP 52 HE1 -0.03 0.02 -0.08 -0.04 10.20 10.07 3hi6X1 TRP 52 HE3 -0.09 -0.07 0.05 -0.04 7.59 7.43 3hi6X1 TRP 52 HZ2 -0.03 0.02 -0.01 -0.04 7.44 7.37 3hi6X1 TRP 52 HZ3 -0.11 0.00 0.02 -0.04 7.13 7.00 3hi6X1 TRP 52 HH2 -0.08 0.01 0.01 -0.04 7.19 7.09 3hi6X1 PRO 53 HA -0.03 0.25 0.20 -0.51 4.44 4.35 3hi6X1 PRO 53 HB2 -0.03 -0.13 0.05 -0.04 2.28 2.13 3hi6X1 PRO 53 HB3 -0.05 0.29 -0.14 -0.04 2.02 2.08 3hi6X1 PRO 53 HG2 -0.04 0.03 -0.04 -0.04 2.03 1.94 3hi6X1 PRO 53 HG3 0.03 0.07 -0.53 -0.04 2.03 1.56 3hi6X1 PRO 53 HD2 -0.09 -0.00 0.15 -0.04 3.68 3.69 3hi6X1 PRO 53 HD3 -0.08 0.11 0.17 -0.04 3.65 3.81 3hi6X1 SER 54 H 0.10 0.03 -0.11 -0.55 8.46 7.94 3hi6X1 SER 54 HA 0.04 0.11 0.47 -0.75 4.49 4.36 3hi6X1 SER 54 HB2 0.05 0.02 0.04 -0.04 3.95 4.02 3hi6X1 SER 54 HB3 0.05 0.04 0.10 -0.04 3.93 4.07 3hi6X1 GLY 55 H 0.13 0.06 -0.45 -0.55 8.43 7.63 3hi6X1 GLY 55 HA2 0.08 0.13 0.15 -0.51 4.01 3.86 3hi6X1 GLY 55 HA3 0.07 0.13 0.57 -0.51 4.01 4.27 3hi6X1 GLY 56 H 0.04 -0.07 -0.23 -0.55 8.43 7.62 3hi6X1 GLY 56 HA2 -0.05 0.13 0.51 -0.51 4.01 4.09 3hi6X1 GLY 56 HA3 -0.07 -0.05 0.31 -0.51 4.01 3.69 3hi6X1 ASN 57 H -0.29 -0.02 0.06 -0.55 8.53 7.73 3hi6X1 ASN 57 HA -0.51 0.08 0.34 -0.75 4.76 3.92 3hi6X1 ASN 57 HB2 -1.78 -0.10 0.13 -0.04 2.88 1.09 3hi6X1 ASN 57 HB3 -1.13 0.10 0.01 -0.04 2.79 1.72 3hi6X1 ASN 57 HD21 -0.92 0.01 0.02 -0.04 7.03 6.11 3hi6X1 ASN 57 HD22 -2.42 0.02 0.02 -0.04 7.74 5.31 3hi6X1 THR 58 H -0.57 0.18 0.30 -0.55 8.28 7.64 3hi6X1 THR 58 HA -0.36 0.25 1.02 -0.75 4.39 4.55 3hi6X1 THR 58 HB -0.31 -0.04 0.16 -0.04 4.32 4.10 3hi6X1 THR 58 HG23 -0.06 0.08 -0.12 -0.04 1.22 1.08 3hi6X1 TYR 59 H -0.59 0.52 0.40 -0.55 8.29 8.06 3hi6X1 TYR 59 HA -0.21 0.14 0.87 -0.75 4.56 4.60 3hi6X1 TYR 59 HB2 -1.39 -0.06 -0.04 -0.04 3.06 1.53 3hi6X1 TYR 59 HB3 -0.21 -0.01 -0.01 -0.04 2.98 2.72 3hi6X1 TYR 59 HD2 -0.54 0.05 -0.18 -0.04 7.15 6.44 3hi6X1 TYR 59 HE2 -0.44 -0.03 -0.15 -0.04 6.85 6.19 3hi6X1 TYR 60 H 0.30 0.25 0.17 -0.55 8.29 8.47 3hi6X1 TYR 60 HA 0.28 0.32 1.05 -0.75 4.56 5.46 3hi6X1 TYR 60 HB2 0.05 -0.07 0.00 -0.04 3.06 3.01 3hi6X1 TYR 60 HB3 0.04 0.09 -0.04 -0.04 2.98 3.03 3hi6X1 TYR 60 HD2 0.08 0.01 -0.08 -0.04 7.15 7.12 3hi6X1 TYR 60 HE2 0.04 -0.06 -0.15 -0.04 6.85 6.64 3hi6X1 ALA 61 H -0.05 0.60 0.16 -0.55 8.40 8.56 3hi6X1 ALA 61 HA -0.32 0.06 0.67 -0.75 4.34 4.00 3hi6X1 ALA 61 HB3 -0.52 0.04 0.19 -0.04 1.41 1.08 3hi6X1 ASP 62 H -0.06 0.18 0.20 -0.55 8.40 8.17 3hi6X1 ASP 62 HA -0.01 0.09 0.41 -0.75 4.63 4.36 3hi6X1 ASP 62 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.75 3hi6X1 ASP 62 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 3hi6X1 SER 63 H -0.11 0.02 -0.33 -0.55 8.46 7.50 3hi6X1 SER 63 HA -0.08 0.10 0.44 -0.75 4.49 4.20 3hi6X1 SER 63 HB2 -0.08 0.04 0.03 -0.04 3.95 3.90 3hi6X1 SER 63 HB3 -0.08 -0.03 0.06 -0.04 3.93 3.83 3hi6X1 VAL 64 H -0.14 0.47 -0.31 -0.55 8.24 7.71 3hi6X1 VAL 64 HA -0.44 0.24 0.87 -0.75 4.13 4.04 3hi6X1 VAL 64 HB -1.09 -0.07 0.10 -0.04 2.12 1.02 3hi6X1 VAL 64 HG13 -0.39 -0.02 -0.19 -0.04 0.97 0.33 3hi6X1 VAL 64 HG23 0.05 -0.01 -0.00 -0.04 0.95 0.96 3hi6X1 LYS 65 H -0.09 0.20 -0.05 -0.55 8.42 7.92 3hi6X1 LYS 65 HA -0.19 0.00 0.36 -0.75 4.32 3.74 3hi6X1 LYS 65 HB2 0.02 0.04 -0.03 -0.04 1.87 1.86 3hi6X1 LYS 65 HB3 -0.04 0.05 0.09 -0.04 1.79 1.85 3hi6X1 LYS 65 HG2 -0.07 0.03 -0.13 -0.04 1.46 1.25 3hi6X1 LYS 65 HG3 -0.07 -0.04 0.05 -0.04 1.46 1.37 3hi6X1 LYS 65 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 3hi6X1 LYS 65 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 3hi6X1 LYS 65 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 3hi6X1 LYS 65 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 3hi6X1 GLY 66 H -0.27 0.14 0.18 -0.55 8.43 7.93 3hi6X1 GLY 66 HA2 -0.12 -0.02 0.36 -0.51 4.01 3.72 3hi6X1 GLY 66 HA3 -0.09 0.12 0.61 -0.51 4.01 4.15 3hi6X1 ARG 67 H -0.13 0.37 -0.27 -0.55 8.46 7.88 3hi6X1 ARG 67 HA 0.02 0.14 0.83 -0.75 4.34 4.57 3hi6X1 ARG 67 HB2 -0.12 0.03 0.02 -0.04 1.90 1.78 3hi6X1 ARG 67 HB3 0.14 0.22 -0.01 -0.04 1.80 2.11 3hi6X1 ARG 67 HG2 -0.01 -0.03 -0.23 -0.04 1.67 1.36 3hi6X1 ARG 67 HG3 -0.07 0.06 -0.28 -0.04 1.67 1.34 3hi6X1 ARG 67 HD2 0.02 0.16 0.01 -0.04 3.22 3.37 3hi6X1 ARG 67 HD3 -0.02 -0.08 -0.04 -0.04 3.22 3.03 3hi6X1 PHE 68 H 0.03 0.29 0.23 -0.55 8.34 8.33 3hi6X1 PHE 68 HA -0.04 0.35 1.03 -0.75 4.62 5.20 3hi6X1 PHE 68 HB2 0.09 -0.02 0.06 -0.04 3.15 3.24 3hi6X1 PHE 68 HB3 0.09 -0.04 -0.06 -0.04 3.06 3.01 3hi6X1 PHE 68 HD2 0.06 -0.06 -0.39 -0.04 7.28 6.84 3hi6X1 PHE 68 HE2 0.13 0.05 -0.10 -0.04 7.38 7.41 3hi6X1 PHE 68 HZ 0.08 -0.01 -0.08 -0.04 7.32 7.28 3hi6X1 THR 69 H 0.07 0.66 0.29 -0.55 8.28 8.76 3hi6X1 THR 69 HA 0.23 0.11 0.77 -0.75 4.39 4.74 3hi6X1 THR 69 HB 0.05 -0.09 0.08 -0.04 4.32 4.32 3hi6X1 THR 69 HG23 0.09 0.03 -0.09 -0.04 1.22 1.21 3hi6X1 ILE 70 H 0.48 0.14 0.10 -0.55 8.25 8.42 3hi6X1 ILE 70 HA 0.28 0.29 0.86 -0.75 4.18 4.85 3hi6X1 ILE 70 HB 0.32 -0.07 0.03 -0.04 1.89 2.13 3hi6X1 ILE 70 HG12 0.28 0.01 -0.14 -0.04 1.49 1.60 3hi6X1 ILE 70 HG13 0.57 0.21 0.12 -0.04 1.21 2.07 3hi6X1 ILE 70 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 3hi6X1 ILE 70 HD13 0.38 -0.05 -0.27 -0.04 0.88 0.89 3hi6X1 SER 71 H 0.34 0.51 0.33 -0.55 8.46 9.09 3hi6X1 SER 71 HA 0.18 0.17 0.40 -0.75 4.49 4.48 3hi6X1 SER 71 HB2 0.17 -0.02 0.13 -0.04 3.95 4.19 3hi6X1 SER 71 HB3 0.13 0.14 -0.02 -0.04 3.93 4.13 3hi6X1 ARG 72 H 0.22 0.33 0.23 -0.55 8.46 8.68 3hi6X1 ARG 72 HA 0.29 0.17 0.87 -0.75 4.34 4.92 3hi6X1 ARG 72 HB2 0.35 0.03 0.01 -0.04 1.90 2.26 3hi6X1 ARG 72 HB3 0.23 0.02 -0.18 -0.04 1.80 1.83 3hi6X1 ARG 72 HG2 0.14 -0.06 -0.00 -0.04 1.67 1.71 3hi6X1 ARG 72 HG3 0.16 -0.07 -0.20 -0.04 1.67 1.52 3hi6X1 ARG 72 HD2 0.08 -0.05 -0.17 -0.04 3.22 3.04 3hi6X1 ARG 72 HD3 0.07 0.05 -0.26 -0.04 3.22 3.05 3hi6X1 ASP 73 H 0.22 0.80 0.21 -0.55 8.40 9.08 3hi6X1 ASP 73 HA 0.17 0.17 0.85 -0.75 4.63 5.06 3hi6X1 ASP 73 HB2 0.31 0.10 -0.03 -0.04 2.71 3.05 3hi6X1 ASP 73 HB3 0.21 -0.02 0.19 -0.04 2.70 3.04 3hi6X1 ASN 74 H 0.16 0.31 0.04 -0.55 8.53 8.50 3hi6X1 ASN 74 HA 0.33 0.07 0.45 -0.75 4.76 4.86 3hi6X1 ASN 74 HB2 0.10 0.02 0.11 -0.04 2.88 3.08 3hi6X1 ASN 74 HB3 0.12 -0.02 0.07 -0.04 2.79 2.92 3hi6X1 ASN 74 HD21 0.03 0.74 0.16 -0.04 7.03 7.91 3hi6X1 ASN 74 HD22 0.05 -0.12 0.06 -0.04 7.74 7.69 3hi6X1 SER 75 H 0.08 0.05 -0.22 -0.55 8.46 7.82 3hi6X1 SER 75 HA 0.04 0.13 0.53 -0.75 4.49 4.43 3hi6X1 SER 75 HB2 0.03 0.05 0.06 -0.04 3.95 4.05 3hi6X1 SER 75 HB3 0.04 -0.01 0.09 -0.04 3.93 4.01 3hi6X1 LYS 76 H 0.04 0.09 -0.17 -0.55 8.42 7.82 3hi6X1 LYS 76 HA -0.02 0.22 0.83 -0.75 4.32 4.60 3hi6X1 LYS 76 HB2 0.03 -0.03 0.04 -0.04 1.87 1.87 3hi6X1 LYS 76 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 3hi6X1 LYS 76 HG2 0.02 0.07 -0.08 -0.04 1.46 1.43 3hi6X1 LYS 76 HG3 0.04 -0.09 -0.07 -0.04 1.46 1.30 3hi6X1 LYS 76 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.70 3hi6X1 LYS 76 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 3hi6X1 LYS 76 HE2 0.03 0.01 -0.04 -0.04 2.99 2.94 3hi6X1 LYS 76 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 3hi6X1 ASN 77 H -0.05 0.11 -0.39 -0.55 8.53 7.65 3hi6X1 ASN 77 HA -0.50 -0.03 0.32 -0.75 4.76 3.80 3hi6X1 ASN 77 HB2 -0.26 0.18 0.00 -0.04 2.88 2.76 3hi6X1 ASN 77 HB3 -0.63 -0.09 0.31 -0.04 2.79 2.34 3hi6X1 ASN 77 HD21 -0.06 -0.07 0.07 -0.04 7.03 6.93 3hi6X1 ASN 77 HD22 -0.18 0.05 0.04 -0.04 7.74 7.61 3hi6X1 THR 78 H -0.21 0.36 0.03 -0.55 8.28 7.91 3hi6X1 THR 78 HA -0.42 0.33 1.10 -0.75 4.39 4.65 3hi6X1 THR 78 HB -0.15 -0.11 -0.01 -0.04 4.32 4.01 3hi6X1 THR 78 HG23 -0.60 0.00 -0.16 -0.04 1.22 0.42 3hi6X1 LEU 79 H -0.25 0.59 0.35 -0.55 8.37 8.51 3hi6X1 LEU 79 HA 0.12 0.19 1.00 -0.75 4.35 4.90 3hi6X1 LEU 79 HB2 0.27 -0.01 -0.04 -0.04 1.64 1.83 3hi6X1 LEU 79 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 3hi6X1 LEU 79 HG 0.43 0.06 -0.18 -0.04 1.64 1.91 3hi6X1 LEU 79 HD13 0.22 0.05 -0.04 -0.04 0.93 1.12 3hi6X1 LEU 79 HD23 -0.50 -0.04 -0.20 -0.04 0.89 0.12 3hi6X1 TYR 80 H 0.39 0.73 0.35 -0.55 8.29 9.22 3hi6X1 TYR 80 HA 0.34 0.33 1.04 -0.75 4.56 5.52 3hi6X1 TYR 80 HB2 0.15 -0.07 -0.07 -0.04 3.06 3.03 3hi6X1 TYR 80 HB3 0.08 0.04 -0.02 -0.04 2.98 3.04 3hi6X1 TYR 80 HD2 0.11 0.06 -0.27 -0.04 7.15 7.01 3hi6X1 TYR 80 HE2 0.06 -0.03 -0.18 -0.04 6.85 6.66 3hi6X1 LEU 81 H -0.00 0.56 0.23 -0.55 8.37 8.62 3hi6X1 LEU 81 HA -0.06 0.25 0.67 -0.75 4.35 4.46 3hi6X1 LEU 81 HB2 -1.75 0.00 -0.15 -0.04 1.64 -0.30 3hi6X1 LEU 81 HB3 -1.12 -0.07 0.09 -0.04 1.64 0.51 3hi6X1 LEU 81 HG -0.54 0.04 -0.37 -0.04 1.64 0.72 3hi6X1 LEU 81 HD13 0.07 0.01 -0.21 -0.04 0.93 0.76 3hi6X1 LEU 81 HD23 -0.56 -0.01 -0.14 -0.04 0.89 0.14 3hi6X1 GLN 82 H -0.03 0.73 0.22 -0.55 8.47 8.85 3hi6X1 GLN 82 HA -0.16 0.15 0.92 -0.75 4.36 4.52 3hi6X1 GLN 82 HB2 -0.04 -0.02 0.07 -0.04 2.15 2.12 3hi6X1 GLN 82 HB3 -0.03 -0.04 0.20 -0.04 2.02 2.10 3hi6X1 GLN 82 HG2 -0.04 -0.02 -0.08 -0.04 2.40 2.21 3hi6X1 GLN 82 HG3 -0.07 0.04 -0.30 -0.04 2.39 2.03 3hi6X1 GLN 82 HE21 -0.09 -0.08 -0.19 -0.04 6.97 6.57 3hi6X1 GLN 82 HE22 -0.09 0.11 -0.18 -0.04 7.69 7.50 3hi6X1 MET 83 H -0.31 0.79 0.36 -0.55 8.47 8.76 3hi6X1 MET 83 HA -0.59 0.11 0.88 -0.75 4.52 4.17 3hi6X1 MET 83 HB2 -0.47 -0.02 0.16 -0.04 2.15 1.78 3hi6X1 MET 83 HB3 -0.76 0.03 -0.03 -0.04 2.03 1.23 3hi6X1 MET 83 HG2 -2.22 -0.02 -0.14 -0.04 2.63 0.21 3hi6X1 MET 83 HG3 -0.82 -0.00 -0.27 -0.04 2.56 1.43 3hi6X1 MET 83 HE3 -0.54 0.01 -0.18 -0.04 2.10 1.35 3hi6X1 ASN 84 H 0.11 0.61 0.17 -0.55 8.53 8.88 3hi6X1 ASN 84 HA -0.02 0.11 0.90 -0.75 4.76 4.99 3hi6X1 ASN 84 HB2 0.03 0.19 0.11 -0.04 2.88 3.16 3hi6X1 ASN 84 HB3 0.01 -0.08 0.11 -0.04 2.79 2.78 3hi6X1 ASN 84 HD21 -0.02 -0.07 -0.10 -0.04 7.03 6.80 3hi6X1 ASN 84 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.68 3hi6X1 SER 85 H 0.02 0.18 0.05 -0.55 8.46 8.17 3hi6X1 SER 85 HA 0.02 0.08 0.34 -0.75 4.49 4.17 3hi6X1 SER 85 HB2 0.04 0.11 -0.03 -0.04 3.95 4.03 3hi6X1 SER 85 HB3 0.02 -0.05 0.14 -0.04 3.93 4.00 3hi6X1 LEU 86 H 0.04 0.54 -0.27 -0.55 8.37 8.13 3hi6X1 LEU 86 HA 0.15 0.08 0.12 -0.75 4.35 3.94 3hi6X1 LEU 86 HB2 0.03 0.06 -0.13 -0.04 1.64 1.55 3hi6X1 LEU 86 HB3 0.06 -0.00 -0.23 -0.04 1.64 1.42 3hi6X1 LEU 86 HG 0.02 0.04 -0.35 -0.04 1.64 1.30 3hi6X1 LEU 86 HD13 -0.08 -0.01 -0.36 -0.04 0.93 0.44 3hi6X1 LEU 86 HD23 0.06 -0.02 -0.15 -0.04 0.89 0.75 3hi6X1 ARG 87 H 0.11 0.15 0.16 -0.55 8.46 8.33 3hi6X1 ARG 87 HA 0.05 0.18 0.87 -0.75 4.34 4.68 3hi6X1 ARG 87 HB2 0.05 -0.01 0.06 -0.04 1.90 1.96 3hi6X1 ARG 87 HB3 0.04 -0.12 0.14 -0.04 1.80 1.82 3hi6X1 ARG 87 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 3hi6X1 ARG 87 HG3 0.04 0.22 -0.13 -0.04 1.67 1.75 3hi6X1 ARG 87 HD2 0.00 0.04 0.03 -0.04 3.22 3.25 3hi6X1 ARG 87 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 3hi6X1 ALA 88 H 0.05 0.18 0.16 -0.55 8.40 8.24 3hi6X1 ALA 88 HA 0.07 0.25 0.51 -0.75 4.34 4.42 3hi6X1 ALA 88 HB3 0.05 0.01 0.16 -0.04 1.41 1.58 3hi6X1 GLU 89 H 0.05 0.04 -0.20 -0.55 8.60 7.95 3hi6X1 GLU 89 HA 0.05 0.12 0.32 -0.75 4.29 4.03 3hi6X1 GLU 89 HB2 0.03 0.00 -0.01 -0.04 2.09 2.08 3hi6X1 GLU 89 HB3 0.03 0.04 0.08 -0.04 1.99 2.10 3hi6X1 GLU 89 HG2 0.02 0.03 0.03 -0.04 2.34 2.37 3hi6X1 GLU 89 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 3hi6X1 ASP 90 H 0.11 0.32 -0.58 -0.55 8.40 7.69 3hi6X1 ASP 90 HA 0.19 0.10 0.52 -0.75 4.63 4.69 3hi6X1 ASP 90 HB2 0.19 0.13 -0.04 -0.04 2.71 2.95 3hi6X1 ASP 90 HB3 0.40 -0.03 0.00 -0.04 2.70 3.03 3hi6X1 THR 91 H 0.12 0.38 -0.21 -0.55 8.28 8.02 3hi6X1 THR 91 HA 0.15 0.11 0.52 -0.75 4.39 4.41 3hi6X1 THR 91 HB 0.09 0.04 0.23 -0.04 4.32 4.64 3hi6X1 THR 91 HG23 0.09 0.01 0.09 -0.04 1.22 1.36 3hi6X1 ALA 92 H 0.20 0.45 0.42 -0.55 8.40 8.93 3hi6X1 ALA 92 HA 0.03 0.02 0.46 -0.75 4.34 4.11 3hi6X1 ALA 92 HB3 -0.14 0.01 -0.36 -0.04 1.41 0.87 3hi6X1 VAL 93 H -0.01 0.61 0.25 -0.55 8.24 8.55 3hi6X1 VAL 93 HA 0.02 0.11 0.76 -0.75 4.13 4.28 3hi6X1 VAL 93 HB -0.05 0.04 0.13 -0.04 2.12 2.21 3hi6X1 VAL 93 HG13 -0.57 -0.02 -0.27 -0.04 0.97 0.07 3hi6X1 VAL 93 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.85 3hi6X1 TYR 94 H 0.17 0.71 0.27 -0.55 8.29 8.89 3hi6X1 TYR 94 HA 0.19 0.19 0.97 -0.75 4.56 5.16 3hi6X1 TYR 94 HB2 0.07 0.06 0.13 -0.04 3.06 3.28 3hi6X1 TYR 94 HB3 0.29 -0.03 -0.10 -0.04 2.98 3.10 3hi6X1 TYR 94 HD2 0.09 0.03 -0.14 -0.04 7.15 7.10 3hi6X1 TYR 94 HE2 0.16 0.05 -0.06 -0.04 6.85 6.97 3hi6X1 TYR 95 H 0.46 0.95 0.37 -0.55 8.29 9.52 3hi6X1 TYR 95 HA 0.29 -0.00 0.91 -0.75 4.56 5.00 3hi6X1 TYR 95 HB2 0.39 0.03 0.03 -0.04 3.06 3.47 3hi6X1 TYR 95 HB3 0.42 0.06 -0.04 -0.04 2.98 3.37 3hi6X1 TYR 95 HD2 0.21 0.06 -0.23 -0.04 7.15 7.15 3hi6X1 TYR 95 HE2 0.02 0.10 -0.24 -0.04 6.85 6.69 3hi6X1 CYS 96 H 0.06 0.03 0.15 -0.55 8.50 8.20 3hi6X1 CYS 96 HA -0.45 0.44 1.00 -0.75 4.58 4.82 3hi6X1 CYS 96 HB2 -0.52 0.07 0.05 -0.04 2.97 2.52 3hi6X1 CYS 96 HB3 -1.56 0.02 0.02 -0.04 2.97 1.40 3hi6X1 ALA 97 H -0.14 0.54 0.27 -0.55 8.40 8.52 3hi6X1 ALA 97 HA -0.31 0.29 0.71 -0.75 4.34 4.28 3hi6X1 ALA 97 HB3 -1.08 -0.01 -0.12 -0.04 1.41 0.16 3hi6X1 SER 98 H -0.20 0.38 0.26 -0.55 8.46 8.36 3hi6X1 SER 98 HA 0.20 0.30 0.97 -0.75 4.49 5.20 3hi6X1 SER 98 HB2 -0.12 0.12 0.03 -0.04 3.95 3.94 3hi6X1 SER 98 HB3 -0.10 0.02 0.01 -0.04 3.93 3.82 3hi6X1 SER 99 H 0.34 0.64 0.21 -0.55 8.46 9.10 3hi6X1 SER 99 HA 0.05 0.20 0.64 -0.75 4.49 4.63 3hi6X1 SER 99 HB2 0.29 0.14 0.09 -0.04 3.95 4.43 3hi6X1 SER 99 HB3 0.13 -0.14 -0.49 -0.04 3.93 3.39 3hi6X1 TYR 100 H 0.03 0.69 0.09 -0.55 8.29 8.56 3hi6X1 TYR 100 HA -0.06 0.00 0.48 -0.75 4.56 4.23 3hi6X1 TYR 100 HB2 -0.11 0.08 -0.37 -0.04 3.06 2.63 3hi6X1 TYR 100 HB3 -0.15 -0.05 -0.12 -0.04 2.98 2.62 3hi6X1 TYR 100 HD2 -0.12 -0.03 -0.10 -0.04 7.15 6.86 3hi6X1 TYR 100 HE2 -0.11 0.02 -0.04 -0.04 6.85 6.68 3hi6X1 ASP 101 H -0.68 0.15 0.12 -0.55 8.40 7.45 3hi6X1 ASP 101 HA -0.92 0.06 0.31 -0.75 4.63 3.32 3hi6X1 ASP 101 HB2 -0.89 -0.02 -0.12 -0.04 2.71 1.64 3hi6X1 ASP 101 HB3 -0.51 0.03 0.07 -0.04 2.70 2.25 3hi6X1 PHE 102 H -0.35 0.21 -0.28 -0.55 8.34 7.37 3hi6X1 PHE 102 HA -0.71 0.02 0.32 -0.75 4.62 3.50 3hi6X1 PHE 102 HB2 -1.37 0.13 0.26 -0.04 3.15 2.13 3hi6X1 PHE 102 HB3 -0.36 0.19 0.10 -0.04 3.06 2.96 3hi6X1 PHE 102 HD2 -1.25 0.02 -0.07 -0.04 7.28 5.94 3hi6X1 PHE 102 HE2 -0.29 -0.02 -0.03 -0.04 7.38 7.00 3hi6X1 PHE 102 HZ -0.16 -0.01 -0.02 -0.04 7.32 7.09 3hi6X1 TRP 103 H -0.61 0.38 -0.21 -0.55 7.97 6.98 3hi6X1 TRP 103 HA -0.05 0.13 0.69 -0.75 4.62 4.65 3hi6X1 TRP 103 HB2 -0.26 -0.03 0.20 -0.04 3.23 3.11 3hi6X1 TRP 103 HB3 -0.23 0.03 -0.05 -0.04 3.23 2.94 3hi6X1 TRP 103 HD1 -0.15 -0.02 -0.09 -0.04 7.22 6.91 3hi6X1 TRP 103 HE1 -0.12 -0.03 -0.01 -0.04 10.20 10.00 3hi6X1 TRP 103 HE3 -0.20 0.09 -0.09 -0.04 7.59 7.34 3hi6X1 TRP 103 HZ2 -0.08 -0.02 0.01 -0.04 7.44 7.30 3hi6X1 TRP 103 HZ3 -0.29 0.04 0.04 -0.04 7.13 6.88 3hi6X1 TRP 103 HH2 -0.11 -0.02 0.01 -0.04 7.19 7.03 3hi6X1 SER 104 H -0.16 0.36 -0.03 -0.55 8.46 8.09 3hi6X1 SER 104 HA -0.02 0.09 0.66 -0.75 4.49 4.48 3hi6X1 SER 104 HB2 -0.04 -0.09 0.12 -0.04 3.95 3.90 3hi6X1 SER 104 HB3 -0.11 0.05 0.07 -0.04 3.93 3.90 3hi6X1 ASN 105 H -0.10 0.11 0.08 -0.55 8.53 8.08 3hi6X1 ASN 105 HA -0.27 0.23 0.68 -0.75 4.76 4.66 3hi6X1 ASN 105 HB2 -0.13 -0.03 0.07 -0.04 2.88 2.74 3hi6X1 ASN 105 HB3 -0.26 0.00 0.14 -0.04 2.79 2.63 3hi6X1 ASN 105 HD21 -0.06 0.02 -0.06 -0.04 7.03 6.88 3hi6X1 ASN 105 HD22 -0.06 -0.03 -0.02 -0.04 7.74 7.59 3hi6X1 ALA 106 H -0.20 0.02 -0.26 -0.55 8.40 7.42 3hi6X1 ALA 106 HA -0.42 0.20 0.77 -0.75 4.34 4.14 3hi6X1 ALA 106 HB3 -0.18 0.01 0.01 -0.04 1.41 1.21 3hi6X1 PHE 107 H -0.11 0.18 0.07 -0.55 8.34 7.91 3hi6X1 PHE 107 HA -0.34 0.28 0.74 -0.75 4.62 4.54 3hi6X1 PHE 107 HB2 -0.03 -0.01 -0.02 -0.04 3.15 3.05 3hi6X1 PHE 107 HB3 -0.82 0.04 -0.17 -0.04 3.06 2.06 3hi6X1 PHE 107 HD2 -0.50 0.03 -0.19 -0.04 7.28 6.58 3hi6X1 PHE 107 HE2 -1.12 0.00 -0.18 -0.04 7.38 6.04 3hi6X1 PHE 107 HZ -0.80 -0.04 -0.15 -0.04 7.32 6.28 3hi6X1 ASP 108 H -0.07 0.69 0.13 -0.55 8.40 8.60 3hi6X1 ASP 108 HA 0.05 0.15 0.70 -0.75 4.63 4.77 3hi6X1 ASP 108 HB2 0.10 -0.10 -0.26 -0.04 2.71 2.42 3hi6X1 ASP 108 HB3 -0.11 -0.06 -0.09 -0.04 2.70 2.40 3hi6X1 ILE 109 H -0.20 0.06 0.14 -0.55 8.25 7.70 3hi6X1 ILE 109 HA 0.01 0.24 0.82 -0.75 4.18 4.50 3hi6X1 ILE 109 HB -0.33 -0.10 -0.03 -0.04 1.89 1.40 3hi6X1 ILE 109 HG12 -0.17 0.11 -0.12 -0.04 1.49 1.27 3hi6X1 ILE 109 HG13 -0.27 -0.13 -0.25 -0.04 1.21 0.51 3hi6X1 ILE 109 HG23 -0.07 0.04 -0.22 -0.04 0.93 0.64 3hi6X1 ILE 109 HD13 -0.77 -0.00 -0.13 -0.04 0.88 -0.06 3hi6X1 TRP 110 H 0.21 0.28 0.20 -0.55 7.97 8.11 3hi6X1 TRP 110 HA -0.06 0.22 0.99 -0.75 4.62 5.02 3hi6X1 TRP 110 HB2 -0.10 -0.00 0.07 -0.04 3.23 3.16 3hi6X1 TRP 110 HB3 -0.13 0.13 0.03 -0.04 3.23 3.22 3hi6X1 TRP 110 HD1 -0.10 0.06 -0.26 -0.04 7.22 6.87 3hi6X1 TRP 110 HE1 -0.10 0.03 -0.22 -0.04 10.20 9.87 3hi6X1 TRP 110 HE3 -0.38 0.03 -0.11 -0.04 7.59 7.10 3hi6X1 TRP 110 HZ2 -0.44 -0.02 -0.12 -0.04 7.44 6.82 3hi6X1 TRP 110 HZ3 -0.37 -0.01 -0.19 -0.04 7.13 6.53 3hi6X1 TRP 110 HH2 -0.61 -0.03 -0.16 -0.04 7.19 6.35 3hi6X1 GLY 111 H 0.23 0.47 0.28 -0.55 8.43 8.86 3hi6X1 GLY 111 HA2 0.14 0.37 0.80 -0.51 4.01 4.80 3hi6X1 GLY 111 HA3 0.17 -0.17 0.40 -0.51 4.01 3.90 3hi6X1 GLN 112 H 0.14 0.09 0.31 -0.55 8.47 8.46 3hi6X1 GLN 112 HA 0.17 0.16 0.60 -0.75 4.36 4.53 3hi6X1 GLN 112 HB2 0.08 0.01 0.18 -0.04 2.15 2.38 3hi6X1 GLN 112 HB3 0.09 -0.00 0.21 -0.04 2.02 2.27 3hi6X1 GLN 112 HG2 0.06 0.17 -0.13 -0.04 2.40 2.47 3hi6X1 GLN 112 HG3 0.05 -0.02 0.07 -0.04 2.39 2.45 3hi6X1 GLN 112 HE21 0.07 0.26 0.11 -0.04 6.97 7.37 3hi6X1 GLN 112 HE22 0.05 0.06 0.05 -0.04 7.69 7.81 3hi6X1 GLY 113 H 0.17 -0.16 -0.09 -0.55 8.43 7.81 3hi6X1 GLY 113 HA2 -0.24 0.13 0.28 -0.51 4.01 3.68 3hi6X1 GLY 113 HA3 -0.33 0.16 0.55 -0.51 4.01 3.88 3hi6X1 THR 114 H -0.02 0.51 0.25 -0.55 8.28 8.48 3hi6X1 THR 114 HA 0.02 0.16 0.69 -0.75 4.39 4.50 3hi6X1 THR 114 HB 0.09 -0.01 -0.19 -0.04 4.32 4.18 3hi6X1 THR 114 HG23 0.13 0.05 -0.06 -0.04 1.22 1.30 3hi6X1 MET 115 H 0.01 0.17 0.10 -0.55 8.47 8.20 3hi6X1 MET 115 HA 0.06 0.12 0.58 -0.75 4.52 4.53 3hi6X1 MET 115 HB2 -0.00 -0.02 0.01 -0.04 2.15 2.10 3hi6X1 MET 115 HB3 -0.01 0.00 0.05 -0.04 2.03 2.04 3hi6X1 MET 115 HG2 -0.02 -0.00 -0.18 -0.04 2.63 2.39 3hi6X1 MET 115 HG3 0.01 0.02 -0.43 -0.04 2.56 2.12 3hi6X1 MET 115 HE3 0.00 -0.02 -0.10 -0.04 2.10 1.94 3hi6X1 VAL 116 H 0.14 0.68 0.41 -0.55 8.24 8.92 3hi6X1 VAL 116 HA -0.00 0.11 0.97 -0.75 4.13 4.45 3hi6X1 VAL 116 HB 0.24 0.07 0.20 -0.04 2.12 2.59 3hi6X1 VAL 116 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 3hi6X1 VAL 116 HG23 -0.26 -0.01 -0.15 -0.04 0.95 0.49 3hi6X1 THR 117 H 0.02 0.78 0.30 -0.55 8.28 8.83 3hi6X1 THR 117 HA 0.07 0.10 0.93 -0.75 4.39 4.74 3hi6X1 THR 117 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 3hi6X1 THR 117 HG23 0.07 -0.01 -0.15 -0.04 1.22 1.09 3hi6X1 VAL 118 H 0.10 0.19 0.09 -0.55 8.24 8.06 3hi6X1 VAL 118 HA 0.07 0.45 0.96 -0.75 4.13 4.86 3hi6X1 VAL 118 HB 0.09 -0.03 -0.00 -0.04 2.12 2.13 3hi6X1 VAL 118 HG13 0.06 -0.02 -0.62 -0.04 0.97 0.34 3hi6X1 VAL 118 HG23 0.07 -0.00 -0.31 -0.04 0.95 0.67 3hi6X1 SER 119 H 0.11 0.64 0.14 -0.55 8.46 8.80 3hi6X1 SER 119 HA 0.08 0.01 0.67 -0.75 4.49 4.49 3hi6X1 SER 119 HB2 0.25 0.08 -0.19 -0.04 3.95 4.05 3hi6X1 SER 119 HB3 0.37 0.06 -0.11 -0.04 3.93 4.21 3hi6X1 SER 120 H 0.02 0.11 0.17 -0.55 8.46 8.21 3hi6X1 SER 120 HA 0.02 0.11 0.58 -0.75 4.49 4.45 3hi6X1 SER 120 HB2 -0.00 0.03 0.13 -0.04 3.95 4.06 3hi6X1 SER 120 HB3 0.01 -0.01 0.14 -0.04 3.93 4.02 3hi6X1 ALA 121 H -0.08 -0.07 -0.20 -0.55 8.40 7.50 3hi6X1 ALA 121 HA -0.13 0.05 0.52 -0.75 4.34 4.02 3hi6X1 ALA 121 HB3 -0.59 0.01 0.00 -0.04 1.41 0.80 3hi6X1 SER 122 H -0.07 0.09 0.11 -0.55 8.46 8.05 3hi6X1 SER 122 HA 0.10 0.16 0.67 -0.75 4.49 4.66 3hi6X1 SER 122 HB2 0.02 -0.01 0.04 -0.04 3.95 3.95 3hi6X1 SER 122 HB3 0.03 0.01 0.02 -0.04 3.93 3.94 3hi6X1 THR 123 H 0.14 0.06 0.11 -0.55 8.28 8.05 3hi6X1 THR 123 HA 0.37 0.16 0.13 -0.75 4.39 4.31 3hi6X1 THR 123 HB 0.16 0.06 0.05 -0.04 4.32 4.54 3hi6X1 THR 123 HG23 0.10 -0.01 0.05 -0.04 1.22 1.33 3hi6X1 LYS 124 H 0.34 0.85 0.38 -0.55 8.42 9.43 3hi6X1 LYS 124 HA 0.13 0.03 0.70 -0.75 4.32 4.42 3hi6X1 LYS 124 HB2 0.11 0.09 -0.22 -0.04 1.87 1.81 3hi6X1 LYS 124 HB3 0.16 -0.13 0.03 -0.04 1.79 1.81 3hi6X1 LYS 124 HG2 0.08 0.29 -0.02 -0.04 1.46 1.77 3hi6X1 LYS 124 HG3 0.07 -0.08 0.07 -0.04 1.46 1.48 3hi6X1 LYS 124 HD2 0.05 -0.08 -0.08 -0.04 1.69 1.53 3hi6X1 LYS 124 HD3 0.07 0.05 -0.14 -0.04 1.68 1.62 3hi6X1 LYS 124 HE2 0.05 0.14 0.03 -0.04 2.99 3.16 3hi6X1 LYS 124 HE3 0.04 -0.09 -0.01 -0.04 2.99 2.89 3hi6X1 GLY 125 H 0.11 0.10 0.16 -0.55 8.43 8.26 3hi6X1 GLY 125 HA2 0.12 0.04 0.58 -0.51 4.01 4.25 3hi6X1 GLY 125 HA3 0.09 0.02 0.33 -0.51 4.01 3.95 3hi6X1 PRO 126 HA 0.05 0.39 0.32 -0.51 4.44 4.70 3hi6X1 PRO 126 HB2 -0.06 0.00 -0.21 -0.04 2.28 1.97 3hi6X1 PRO 126 HB3 -0.02 -0.03 -0.23 -0.04 2.02 1.71 3hi6X1 PRO 126 HG2 -0.13 -0.01 -0.17 -0.04 2.03 1.68 3hi6X1 PRO 126 HG3 -0.30 -0.02 -0.12 -0.04 2.03 1.55 3hi6X1 PRO 126 HD2 -0.04 0.05 0.11 -0.04 3.68 3.75 3hi6X1 PRO 126 HD3 -0.31 0.11 0.16 -0.04 3.65 3.57 3hi6X1 SER 127 H -0.02 0.65 0.29 -0.55 8.46 8.83 3hi6X1 SER 127 HA -0.20 0.13 0.79 -0.75 4.49 4.45 3hi6X1 SER 127 HB2 -0.07 -0.03 0.10 -0.04 3.95 3.91 3hi6X1 SER 127 HB3 -0.53 -0.02 -0.00 -0.04 3.93 3.34 3hi6X1 VAL 128 H -0.44 0.21 0.10 -0.55 8.24 7.56 3hi6X1 VAL 128 HA -0.29 0.37 1.10 -0.75 4.13 4.56 3hi6X1 VAL 128 HB -0.18 -0.02 0.02 -0.04 2.12 1.90 3hi6X1 VAL 128 HG13 -0.11 -0.00 -0.23 -0.04 0.97 0.58 3hi6X1 VAL 128 HG23 -0.15 0.00 -0.29 -0.04 0.95 0.48 3hi6X1 PHE 129 H -0.05 0.62 0.35 -0.55 8.34 8.71 3hi6X1 PHE 129 HA 0.03 0.21 0.95 -0.75 4.62 5.05 3hi6X1 PHE 129 HB2 0.04 -0.07 0.07 -0.04 3.15 3.14 3hi6X1 PHE 129 HB3 0.03 0.09 0.07 -0.04 3.06 3.21 3hi6X1 PHE 129 HD2 0.03 0.03 -0.05 -0.04 7.28 7.24 3hi6X1 PHE 129 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 3hi6X1 PHE 129 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 3hi6X1 PRO 130 HA 0.14 0.19 0.75 -0.51 4.44 5.01 3hi6X1 PRO 130 HB2 0.11 0.02 -0.02 -0.04 2.28 2.36 3hi6X1 PRO 130 HB3 0.11 0.07 0.12 -0.04 2.02 2.29 3hi6X1 PRO 130 HG2 0.10 0.01 0.16 -0.04 2.03 2.26 3hi6X1 PRO 130 HG3 0.10 0.06 0.15 -0.04 2.03 2.30 3hi6X1 PRO 130 HD2 0.23 0.07 0.28 -0.04 3.68 4.22 3hi6X1 PRO 130 HD3 0.14 0.17 0.23 -0.04 3.65 4.15 3hi6X1 LEU 131 H 0.17 0.80 0.17 -0.55 8.37 8.96 3hi6X1 LEU 131 HA 0.09 0.13 0.73 -0.75 4.35 4.55 3hi6X1 LEU 131 HB2 0.14 -0.15 0.09 -0.04 1.64 1.68 3hi6X1 LEU 131 HB3 0.09 0.06 -0.02 -0.04 1.64 1.72 3hi6X1 LEU 131 HG 0.14 -0.04 -0.39 -0.04 1.64 1.31 3hi6X1 LEU 131 HD13 0.14 -0.01 -0.24 -0.04 0.93 0.78 3hi6X1 LEU 131 HD23 0.08 0.03 -0.08 -0.04 0.89 0.87 3hi6X1 ALA 132 H 0.07 0.15 -0.06 -0.55 8.40 8.02 3hi6X1 ALA 132 HA 0.08 0.06 0.23 -0.75 4.34 3.96 3hi6X1 ALA 132 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 3hi6X1 PRO 133 HA 0.01 0.35 0.43 -0.51 4.44 4.72 3hi6X1 PRO 133 HB2 0.01 -0.02 0.13 -0.04 2.28 2.36 3hi6X1 PRO 133 HB3 -0.02 0.05 0.00 -0.04 2.02 2.01 3hi6X1 PRO 133 HG2 0.05 -0.06 -0.03 -0.04 2.03 1.95 3hi6X1 PRO 133 HG3 0.05 0.06 -0.04 -0.04 2.03 2.05 3hi6X1 PRO 133 HD2 0.07 0.17 -0.14 -0.04 3.68 3.74 3hi6X1 PRO 133 HD3 0.06 0.13 0.05 -0.04 3.65 3.85 3hi6X1 SER 137 HA 0.02 0.26 0.28 -0.75 4.49 4.30 3hi6X1 SER 137 HB2 0.03 -0.01 0.02 -0.04 3.95 3.94 3hi6X1 SER 137 HB3 0.02 -0.08 0.08 -0.04 3.93 3.91 3hi6X1 THR 138 H 0.01 0.12 0.10 -0.55 8.28 7.96 3hi6X1 THR 138 HA 0.01 0.16 0.76 -0.75 4.39 4.56 3hi6X1 THR 138 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 3hi6X1 THR 138 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 3hi6X1 SER 139 H 0.01 0.19 -0.23 -0.55 8.46 7.88 3hi6X1 SER 139 HA 0.00 0.16 0.76 -0.75 4.49 4.66 3hi6X1 SER 139 HB2 0.00 0.09 -0.03 -0.04 3.95 3.98 3hi6X1 SER 139 HB3 0.00 -0.16 0.06 -0.04 3.93 3.78 3hi6X1 GLU 140 H 0.00 0.07 0.12 -0.55 8.60 8.25 3hi6X1 SER 141 H -0.00 0.01 -0.01 -0.55 8.46 7.91 3hi6X1 SER 141 HA -0.01 0.21 0.73 -0.75 4.49 4.66 3hi6X1 SER 141 HB2 -0.01 0.10 0.10 -0.04 3.95 4.11 3hi6X1 SER 141 HB3 -0.01 -0.01 0.21 -0.04 3.93 4.07 3hi6X1 THR 142 H -0.01 0.15 0.16 -0.55 8.28 8.03 3hi6X1 THR 142 HA -0.03 0.13 1.09 -0.75 4.39 4.83 3hi6X1 THR 142 HB -0.05 0.11 -0.06 -0.04 4.32 4.29 3hi6X1 THR 142 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.04 3hi6X1 ALA 143 H -0.06 0.86 0.34 -0.55 8.40 8.99 3hi6X1 ALA 143 HA -0.03 0.11 0.87 -0.75 4.34 4.54 3hi6X1 ALA 143 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 3hi6X1 ALA 144 H -0.04 0.17 0.22 -0.55 8.40 8.21 3hi6X1 ALA 144 HA -0.11 0.30 1.04 -0.75 4.34 4.81 3hi6X1 ALA 144 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 3hi6X1 LEU 145 H -0.15 0.58 0.38 -0.55 8.37 8.62 3hi6X1 LEU 145 HA 0.01 0.25 0.49 -0.75 4.35 4.34 3hi6X1 LEU 145 HB2 0.04 0.04 0.14 -0.04 1.64 1.83 3hi6X1 LEU 145 HB3 -0.04 0.02 -0.06 -0.04 1.64 1.52 3hi6X1 LEU 145 HG -0.33 0.02 -0.11 -0.04 1.64 1.18 3hi6X1 LEU 145 HD13 -0.39 -0.03 -0.28 -0.04 0.93 0.19 3hi6X1 LEU 145 HD23 -0.24 0.01 -0.11 -0.04 0.89 0.51 3hi6X1 GLY 146 H 0.16 0.60 0.36 -0.55 8.43 9.00 3hi6X1 GLY 146 HA2 0.52 0.05 0.62 -0.51 4.01 4.69 3hi6X1 GLY 146 HA3 0.26 0.09 0.51 -0.51 4.01 4.36 3hi6X1 CYS 147 H 0.38 0.60 0.38 -0.55 8.50 9.30 3hi6X1 CYS 147 HA 0.15 0.25 0.91 -0.75 4.58 5.13 3hi6X1 CYS 147 HB2 -0.03 -0.06 0.07 -0.04 2.97 2.91 3hi6X1 CYS 147 HB3 -0.03 0.04 -0.12 -0.04 2.97 2.82 3hi6X1 LEU 148 H 0.15 0.74 0.23 -0.55 8.37 8.95 3hi6X1 LEU 148 HA 0.14 0.12 0.91 -0.75 4.35 4.77 3hi6X1 LEU 148 HB2 0.16 -0.00 0.01 -0.04 1.64 1.76 3hi6X1 LEU 148 HB3 0.28 -0.03 0.16 -0.04 1.64 2.01 3hi6X1 LEU 148 HG 0.23 -0.01 -0.27 -0.04 1.64 1.55 3hi6X1 LEU 148 HD13 0.11 0.03 -0.12 -0.04 0.93 0.90 3hi6X1 LEU 148 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.94 3hi6X1 VAL 149 H 0.11 0.88 0.34 -0.55 8.24 9.02 3hi6X1 VAL 149 HA -0.02 0.20 0.92 -0.75 4.13 4.47 3hi6X1 VAL 149 HB 0.08 -0.05 0.12 -0.04 2.12 2.23 3hi6X1 VAL 149 HG13 -0.13 -0.00 -0.22 -0.04 0.97 0.58 3hi6X1 VAL 149 HG23 -0.04 0.00 -0.20 -0.04 0.95 0.67 3hi6X1 LYS 150 H 0.01 0.95 0.33 -0.55 8.42 9.15 3hi6X1 LYS 150 HA 0.16 0.07 0.88 -0.75 4.32 4.68 3hi6X1 LYS 150 HB2 0.25 0.01 -0.10 -0.04 1.87 1.99 3hi6X1 LYS 150 HB3 0.22 0.00 -0.02 -0.04 1.79 1.95 3hi6X1 LYS 150 HG2 0.11 -0.05 0.04 -0.04 1.46 1.52 3hi6X1 LYS 150 HG3 0.14 -0.03 -0.08 -0.04 1.46 1.45 3hi6X1 LYS 150 HD2 0.19 0.00 -0.07 -0.04 1.69 1.77 3hi6X1 LYS 150 HD3 0.19 0.02 -0.08 -0.04 1.68 1.78 3hi6X1 LYS 150 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.94 3hi6X1 LYS 150 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 3hi6X1 ASP 151 H 0.06 0.17 0.18 -0.55 8.40 8.25 3hi6X1 ASP 151 HA -0.00 -0.04 0.27 -0.75 4.63 4.11 3hi6X1 ASP 151 HB2 0.07 0.09 -0.16 -0.04 2.71 2.67 3hi6X1 ASP 151 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 3hi6X1 TYR 152 H -0.22 0.42 0.15 -0.55 8.29 8.10 3hi6X1 TYR 152 HA -0.01 0.35 0.69 -0.75 4.56 4.84 3hi6X1 TYR 152 HB2 -0.61 0.14 0.02 -0.04 3.06 2.57 3hi6X1 TYR 152 HB3 -0.21 -0.05 -0.32 -0.04 2.98 2.36 3hi6X1 TYR 152 HD2 -0.10 0.13 -0.46 -0.04 7.15 6.67 3hi6X1 TYR 152 HE2 -0.04 -0.05 -0.26 -0.04 6.85 6.46 3hi6X1 PHE 153 H 0.28 0.72 0.31 -0.55 8.34 9.09 3hi6X1 PHE 153 HA 0.27 -0.06 0.40 -0.75 4.62 4.48 3hi6X1 PHE 153 HB2 0.05 0.04 -0.11 -0.04 3.15 3.09 3hi6X1 PHE 153 HB3 0.10 0.12 -0.03 -0.04 3.06 3.20 3hi6X1 PHE 153 HD2 0.08 0.04 -0.29 -0.04 7.28 7.07 3hi6X1 PHE 153 HE2 0.10 0.04 -0.14 -0.04 7.38 7.34 3hi6X1 PHE 153 HZ 0.09 -0.05 -0.10 -0.04 7.32 7.22 3hi6X1 PRO 154 HA -1.11 0.04 0.28 -0.51 4.44 3.13 3hi6X1 PRO 154 HB2 -0.37 0.08 0.09 -0.04 2.28 2.03 3hi6X1 PRO 154 HB3 -1.03 -0.00 0.03 -0.04 2.02 0.98 3hi6X1 PRO 154 HG2 -0.12 0.19 -0.07 -0.04 2.03 1.98 3hi6X1 PRO 154 HG3 -0.12 -0.02 0.01 -0.04 2.03 1.86 3hi6X1 PRO 154 HD2 0.04 0.06 0.32 -0.04 3.68 4.05 3hi6X1 PRO 154 HD3 0.08 0.07 -0.00 -0.04 3.65 3.77 3hi6X1 GLU 155 H -0.33 0.06 0.04 -0.55 8.60 7.83 3hi6X1 GLU 155 HA 0.09 0.06 0.54 -0.75 4.29 4.22 3hi6X1 GLU 155 HB2 -0.25 0.00 0.03 -0.04 2.09 1.83 3hi6X1 GLU 155 HB3 -0.15 0.01 0.06 -0.04 1.99 1.87 3hi6X1 GLU 155 HG2 -0.46 -0.00 -0.02 -0.04 2.34 1.81 3hi6X1 GLU 155 HG3 -1.54 -0.02 -0.03 -0.04 2.34 0.71 3hi6X1 PRO 156 HA 0.01 -0.02 0.36 -0.51 4.44 4.27 3hi6X1 PRO 156 HB2 -0.03 0.12 -0.06 -0.04 2.28 2.28 3hi6X1 PRO 156 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.99 3hi6X1 PRO 156 HG2 -0.04 0.00 -0.06 -0.04 2.03 1.90 3hi6X1 PRO 156 HG3 -0.03 0.02 -0.02 -0.04 2.03 1.96 3hi6X1 PRO 156 HD2 -0.06 0.06 0.27 -0.04 3.68 3.91 3hi6X1 PRO 156 HD3 -0.05 0.11 0.06 -0.04 3.65 3.73 3hi6X1 VAL 157 H -0.06 0.17 0.15 -0.55 8.24 7.95 3hi6X1 VAL 157 HA -0.06 0.26 0.78 -0.75 4.13 4.35 3hi6X1 VAL 157 HB -0.80 -0.01 -0.06 -0.04 2.12 1.20 3hi6X1 VAL 157 HG13 -0.21 -0.02 -0.25 -0.04 0.97 0.45 3hi6X1 VAL 157 HG23 -0.24 -0.00 -0.15 -0.04 0.95 0.52 3hi6X1 THR 158 H -0.07 0.57 0.31 -0.55 8.28 8.53 3hi6X1 THR 158 HA -0.04 0.19 0.97 -0.75 4.39 4.75 3hi6X1 THR 158 HB -0.03 0.02 0.05 -0.04 4.32 4.31 3hi6X1 THR 158 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 3hi6X1 VAL 159 H -0.04 0.26 0.15 -0.55 8.24 8.06 3hi6X1 VAL 159 HA -0.14 0.33 0.93 -0.75 4.13 4.50 3hi6X1 VAL 159 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 3hi6X1 VAL 159 HG13 -0.26 -0.02 -0.20 -0.04 0.97 0.45 3hi6X1 VAL 159 HG23 -0.07 0.00 -0.30 -0.04 0.95 0.54 3hi6X1 SER 160 H -0.19 0.46 0.25 -0.55 8.46 8.43 3hi6X1 SER 160 HA 0.03 0.24 0.70 -0.75 4.49 4.70 3hi6X1 SER 160 HB2 0.02 -0.04 0.11 -0.04 3.95 3.99 3hi6X1 SER 160 HB3 -0.02 0.09 -0.06 -0.04 3.93 3.90 3hi6X1 TRP 161 H 0.23 0.35 0.17 -0.55 7.97 8.18 3hi6X1 TRP 161 HA 0.03 0.29 1.13 -0.75 4.62 5.31 3hi6X1 TRP 161 HB2 0.02 0.30 0.11 -0.04 3.23 3.62 3hi6X1 TRP 161 HB3 0.07 -0.01 -0.06 -0.04 3.23 3.18 3hi6X1 TRP 161 HD1 -0.01 0.04 -0.21 -0.04 7.22 6.99 3hi6X1 TRP 161 HE1 0.00 -0.01 -0.32 -0.04 10.20 9.83 3hi6X1 TRP 161 HE3 0.11 -0.06 -0.31 -0.04 7.59 7.29 3hi6X1 TRP 161 HZ2 0.03 0.12 -0.16 -0.04 7.44 7.39 3hi6X1 TRP 161 HZ3 0.09 0.03 -0.33 -0.04 7.13 6.88 3hi6X1 TRP 161 HH2 0.04 -0.00 -0.28 -0.04 7.19 6.90 3hi6X1 ASN 162 H 0.21 0.75 0.32 -0.55 8.53 9.27 3hi6X1 ASN 162 HA 0.09 0.06 0.36 -0.75 4.76 4.51 3hi6X1 ASN 162 HB2 0.16 -0.01 -0.02 -0.04 2.88 2.97 3hi6X1 ASN 162 HB3 0.08 0.06 0.20 -0.04 2.79 3.08 3hi6X1 ASN 162 HD21 0.14 0.08 -0.04 -0.04 7.03 7.17 3hi6X1 ASN 162 HD22 0.14 -0.01 -0.06 -0.04 7.74 7.77 3hi6X1 SER 163 H 0.01 0.12 -0.27 -0.55 8.46 7.77 3hi6X1 SER 163 HA -0.01 0.03 0.16 -0.75 4.49 3.92 3hi6X1 SER 163 HB2 0.01 0.15 0.03 -0.04 3.95 4.10 3hi6X1 SER 163 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 3hi6X1 GLY 164 H 0.06 0.09 -0.42 -0.55 8.43 7.61 3hi6X1 GLY 164 HA2 0.06 -0.04 0.25 -0.51 4.01 3.77 3hi6X1 GLY 164 HA3 0.03 0.12 0.45 -0.51 4.01 4.10 3hi6X1 ALA 165 H 0.06 0.42 -0.50 -0.55 8.40 7.84 3hi6X1 ALA 165 HA 0.03 0.05 0.53 -0.75 4.34 4.20 3hi6X1 ALA 165 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 3hi6X1 LEU 166 H 0.13 0.42 -0.17 -0.55 8.37 8.20 3hi6X1 LEU 166 HA 0.06 0.09 0.76 -0.75 4.35 4.51 3hi6X1 LEU 166 HB2 0.15 -0.00 -0.11 -0.04 1.64 1.64 3hi6X1 LEU 166 HB3 0.25 -0.09 -0.06 -0.04 1.64 1.71 3hi6X1 LEU 166 HG -0.07 0.01 -0.24 -0.04 1.64 1.31 3hi6X1 LEU 166 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 3hi6X1 LEU 166 HD23 0.09 -0.01 -0.14 -0.04 0.89 0.79 3hi6X1 THR 167 H 0.02 0.09 0.15 -0.55 8.28 7.98 3hi6X1 THR 167 HA 0.04 0.17 0.89 -0.75 4.39 4.73 3hi6X1 THR 167 HB -0.00 -0.02 0.02 -0.04 4.32 4.28 3hi6X1 THR 167 HG23 0.03 0.03 -0.16 -0.04 1.22 1.08 3hi6X1 SER 168 H -0.03 0.01 0.17 -0.55 8.46 8.07 3hi6X1 SER 168 HA -0.07 0.05 0.53 -0.75 4.49 4.24 3hi6X1 SER 168 HB2 -0.03 0.02 0.15 -0.04 3.95 4.04 3hi6X1 SER 168 HB3 -0.04 -0.00 0.18 -0.04 3.93 4.03 3hi6X1 GLY 169 H -0.14 0.14 0.23 -0.55 8.43 8.10 3hi6X1 GLY 169 HA2 -0.19 -0.00 0.35 -0.51 4.01 3.66 3hi6X1 GLY 169 HA3 -0.16 0.11 0.50 -0.51 4.01 3.96 3hi6X1 VAL 170 H -0.22 0.30 -0.33 -0.55 8.24 7.44 3hi6X1 VAL 170 HA -0.28 0.23 0.77 -0.75 4.13 4.09 3hi6X1 VAL 170 HB -0.08 0.10 0.10 -0.04 2.12 2.20 3hi6X1 VAL 170 HG13 0.14 -0.03 -0.18 -0.04 0.97 0.86 3hi6X1 VAL 170 HG23 -0.16 0.00 -0.23 -0.04 0.95 0.52 3hi6X1 HIS 171 H -0.06 0.80 0.34 -0.55 8.41 8.95 3hi6X1 HIS 171 HA -0.17 0.13 0.65 -0.75 4.63 4.49 3hi6X1 HIS 171 HB2 -0.23 -0.06 0.11 -0.04 3.26 3.05 3hi6X1 HIS 171 HB3 -0.59 -0.00 -0.03 -0.04 3.20 2.53 3hi6X1 HIS 171 HD2 -0.07 0.00 -0.17 -0.04 6.97 6.69 3hi6X1 HIS 171 HE1 -0.06 -0.04 -0.02 -0.04 7.75 7.58 3hi6X1 THR 172 H -0.07 0.24 0.09 -0.55 8.28 8.00 3hi6X1 THR 172 HA 0.08 0.13 1.11 -0.75 4.39 4.96 3hi6X1 THR 172 HB 0.02 -0.00 0.16 -0.04 4.32 4.46 3hi6X1 THR 172 HG23 0.07 0.03 -0.07 -0.04 1.22 1.21 3hi6X1 PHE 173 H 0.27 0.60 0.31 -0.55 8.34 8.97 3hi6X1 PHE 173 HA 0.06 0.07 0.45 -0.75 4.62 4.45 3hi6X1 PHE 173 HB2 0.07 -0.09 0.20 -0.04 3.15 3.29 3hi6X1 PHE 173 HB3 0.05 0.08 0.14 -0.04 3.06 3.30 3hi6X1 PHE 173 HD2 0.06 0.13 0.01 -0.04 7.28 7.44 3hi6X1 PHE 173 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.26 3hi6X1 PHE 173 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.17 3hi6X1 PRO 174 HA 0.09 0.04 0.61 -0.51 4.44 4.67 3hi6X1 PRO 174 HB2 0.11 0.05 -0.04 -0.04 2.28 2.35 3hi6X1 PRO 174 HB3 0.08 0.02 0.12 -0.04 2.02 2.19 3hi6X1 PRO 174 HG2 0.11 0.02 0.09 -0.04 2.03 2.20 3hi6X1 PRO 174 HG3 0.08 0.05 0.10 -0.04 2.03 2.21 3hi6X1 PRO 174 HD2 0.28 0.05 0.23 -0.04 3.68 4.20 3hi6X1 PRO 174 HD3 0.12 0.16 0.21 -0.04 3.65 4.09 3hi6X1 ALA 175 H 0.09 0.05 0.15 -0.55 8.40 8.15 3hi6X1 ALA 175 HA 0.17 0.21 0.56 -0.75 4.34 4.53 3hi6X1 ALA 175 HB3 0.10 -0.02 0.02 -0.04 1.41 1.46 3hi6X1 VAL 176 H 0.13 0.59 0.39 -0.55 8.24 8.80 3hi6X1 VAL 176 HA 0.12 0.16 0.92 -0.75 4.13 4.57 3hi6X1 VAL 176 HB 0.06 0.03 0.06 -0.04 2.12 2.23 3hi6X1 VAL 176 HG13 0.04 0.01 0.04 -0.04 0.97 1.02 3hi6X1 VAL 176 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 3hi6X1 LEU 177 H 0.06 0.16 0.10 -0.55 8.37 8.14 3hi6X1 LEU 177 HA -0.34 0.12 0.62 -0.75 4.35 3.99 3hi6X1 LEU 177 HB2 -0.14 -0.00 -0.00 -0.04 1.64 1.45 3hi6X1 LEU 177 HB3 -0.06 -0.02 0.09 -0.04 1.64 1.61 3hi6X1 LEU 177 HG -0.16 0.08 -0.22 -0.04 1.64 1.30 3hi6X1 LEU 177 HD13 -0.61 -0.00 -0.24 -0.04 0.93 0.03 3hi6X1 LEU 177 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 3hi6X1 GLN 178 H -0.17 0.58 0.24 -0.55 8.47 8.57 3hi6X1 GLN 178 HA -0.05 0.17 0.74 -0.75 4.36 4.47 3hi6X1 GLN 178 HB2 -0.07 -0.01 0.13 -0.04 2.15 2.16 3hi6X1 GLN 178 HB3 -0.04 -0.09 0.13 -0.04 2.02 1.98 3hi6X1 GLN 178 HG2 -0.02 -0.00 -0.05 -0.04 2.40 2.29 3hi6X1 GLN 178 HG3 -0.04 0.09 -0.10 -0.04 2.39 2.30 3hi6X1 GLN 178 HE21 -0.01 -0.11 -0.16 -0.04 6.97 6.65 3hi6X1 GLN 178 HE22 -0.07 0.46 -0.19 -0.04 7.69 7.85 3hi6X1 SER 179 H -0.04 0.17 0.15 -0.55 8.46 8.20 3hi6X1 SER 179 HA -0.04 0.10 0.36 -0.75 4.49 4.16 3hi6X1 SER 179 HB2 -0.03 0.01 -0.01 -0.04 3.95 3.88 3hi6X1 SER 179 HB3 -0.03 0.05 0.08 -0.04 3.93 3.99 3hi6X1 SER 180 H -0.05 -0.01 -0.39 -0.55 8.46 7.47 3hi6X1 SER 180 HA -0.05 0.12 0.44 -0.75 4.49 4.25 3hi6X1 SER 180 HB2 -0.05 0.07 0.01 -0.04 3.95 3.94 3hi6X1 SER 180 HB3 -0.03 0.01 0.04 -0.04 3.93 3.91 3hi6X1 GLY 181 H -0.11 0.68 -0.28 -0.55 8.43 8.18 3hi6X1 GLY 181 HA2 -0.16 0.02 0.24 -0.51 4.01 3.60 3hi6X1 GLY 181 HA3 -0.16 0.11 0.60 -0.51 4.01 4.05 3hi6X1 LEU 182 H -0.13 -0.05 -0.18 -0.55 8.37 7.47 3hi6X1 LEU 182 HA -0.05 0.30 0.80 -0.75 4.35 4.64 3hi6X1 LEU 182 HB2 -0.06 -0.13 -0.04 -0.04 1.64 1.37 3hi6X1 LEU 182 HB3 -0.04 0.01 -0.11 -0.04 1.64 1.46 3hi6X1 LEU 182 HG -0.06 -0.01 -0.40 -0.04 1.64 1.13 3hi6X1 LEU 182 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 3hi6X1 LEU 182 HD23 0.02 0.05 -0.30 -0.04 0.89 0.61 3hi6X1 TYR 183 H -0.18 0.79 0.29 -0.55 8.29 8.63 3hi6X1 TYR 183 HA -0.18 0.25 0.81 -0.75 4.56 4.69 3hi6X1 TYR 183 HB2 -1.35 0.08 -0.02 -0.04 3.06 1.73 3hi6X1 TYR 183 HB3 -0.49 -0.02 -0.07 -0.04 2.98 2.36 3hi6X1 TYR 183 HD2 -0.09 0.09 -0.27 -0.04 7.15 6.84 3hi6X1 TYR 183 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 3hi6X1 SER 184 H 0.04 0.59 0.39 -0.55 8.46 8.94 3hi6X1 SER 184 HA 0.19 0.28 0.56 -0.75 4.49 4.77 3hi6X1 SER 184 HB2 0.12 0.07 0.10 -0.04 3.95 4.20 3hi6X1 SER 184 HB3 0.06 -0.17 0.09 -0.04 3.93 3.87 3hi6X1 LEU 185 H 0.22 0.72 0.35 -0.55 8.37 9.12 3hi6X1 LEU 185 HA 0.15 0.09 0.45 -0.75 4.35 4.28 3hi6X1 LEU 185 HB2 0.20 0.12 -0.01 -0.04 1.64 1.91 3hi6X1 LEU 185 HB3 0.20 0.00 -0.15 -0.04 1.64 1.65 3hi6X1 LEU 185 HG 0.22 -0.06 -0.12 -0.04 1.64 1.64 3hi6X1 LEU 185 HD13 0.11 -0.01 -0.37 -0.04 0.93 0.62 3hi6X1 LEU 185 HD23 0.13 0.06 -0.10 -0.04 0.89 0.94 3hi6X1 SER 186 H 0.21 0.22 0.20 -0.55 8.46 8.54 3hi6X1 SER 186 HA 0.18 0.31 1.10 -0.75 4.49 5.32 3hi6X1 SER 186 HB2 0.10 -0.03 0.08 -0.04 3.95 4.05 3hi6X1 SER 186 HB3 0.21 0.05 -0.05 -0.04 3.93 4.10 3hi6X1 SER 187 H 0.24 0.59 0.36 -0.55 8.46 9.10 3hi6X1 SER 187 HA 0.26 0.27 1.07 -0.75 4.49 5.33 3hi6X1 SER 187 HB2 0.17 -0.01 0.02 -0.04 3.95 4.09 3hi6X1 SER 187 HB3 0.25 -0.07 0.12 -0.04 3.93 4.18 3hi6X1 VAL 188 H 0.20 0.83 0.41 -0.55 8.24 9.14 3hi6X1 VAL 188 HA 0.14 0.24 1.22 -0.75 4.13 4.98 3hi6X1 VAL 188 HB 0.06 0.04 0.05 -0.04 2.12 2.24 3hi6X1 VAL 188 HG13 0.23 -0.03 -0.26 -0.04 0.97 0.86 3hi6X1 VAL 188 HG23 0.23 0.02 -0.03 -0.04 0.95 1.13 3hi6X1 VAL 189 H -0.33 0.68 0.39 -0.55 8.24 8.43 3hi6X1 VAL 189 HA -0.31 0.36 0.60 -0.75 4.13 4.03 3hi6X1 VAL 189 HB -1.09 -0.02 -0.19 -0.04 2.12 0.78 3hi6X1 VAL 189 HG13 -1.25 -0.02 -0.17 -0.04 0.97 -0.52 3hi6X1 VAL 189 HG23 -0.43 0.02 -0.28 -0.04 0.95 0.22 3hi6X1 THR 190 H -0.19 0.32 0.17 -0.55 8.28 8.03 3hi6X1 THR 190 HA -0.17 0.31 1.20 -0.75 4.39 4.97 3hi6X1 THR 190 HB -0.08 -0.00 -0.01 -0.04 4.32 4.19 3hi6X1 THR 190 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 3hi6X1 VAL 191 H -0.18 0.66 0.30 -0.55 8.24 8.48 3hi6X1 VAL 191 HA -0.13 0.17 0.78 -0.75 4.13 4.20 3hi6X1 VAL 191 HB -0.15 0.02 0.03 -0.04 2.12 1.98 3hi6X1 VAL 191 HG13 -0.66 0.00 -0.35 -0.04 0.97 -0.08 3hi6X1 VAL 191 HG23 -0.32 0.03 -0.26 -0.04 0.95 0.36 3hi6X1 PRO 192 HA -0.02 0.13 0.63 -0.51 4.44 4.67 3hi6X1 PRO 192 HB2 0.02 -0.09 0.06 -0.04 2.28 2.24 3hi6X1 PRO 192 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 3hi6X1 PRO 192 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 3hi6X1 PRO 192 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 3hi6X1 PRO 192 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 3hi6X1 PRO 192 HD3 -0.03 0.17 0.18 -0.04 3.65 3.92 3hi6X1 SER 193 H -0.01 0.86 0.36 -0.55 8.46 9.12 3hi6X1 SER 193 HA -0.00 0.02 0.42 -0.75 4.49 4.18 3hi6X1 SER 193 HB2 0.00 0.01 -0.27 -0.04 3.95 3.64 3hi6X1 SER 193 HB3 0.00 0.03 -0.11 -0.04 3.93 3.80 3hi6X1 SER 194 H 0.01 0.06 -0.13 -0.55 8.46 7.86 3hi6X1 SER 194 HA 0.02 0.39 0.49 -0.75 4.49 4.63 3hi6X1 SER 194 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 3hi6X1 SER 194 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 3hi6X1 SER 195 H 0.05 0.39 -0.52 -0.55 8.46 7.82 3hi6X1 SER 195 HA 0.05 0.08 0.55 -0.75 4.49 4.41 3hi6X1 SER 195 HB2 0.15 -0.06 0.05 -0.04 3.95 4.05 3hi6X1 SER 195 HB3 0.08 -0.06 0.04 -0.04 3.93 3.95 3hi6X1 LEU 196 H 0.07 0.53 -0.20 -0.55 8.37 8.23 3hi6X1 LEU 196 HA 0.20 0.07 0.12 -0.75 4.35 3.98 3hi6X1 LEU 196 HB2 0.05 0.12 0.09 -0.04 1.64 1.86 3hi6X1 LEU 196 HB3 0.07 -0.08 -0.01 -0.04 1.64 1.58 3hi6X1 LEU 196 HG 0.04 0.08 0.11 -0.04 1.64 1.83 3hi6X1 LEU 196 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3hi6X1 LEU 196 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 3hi6X1 GLY 197 H 0.04 0.18 -0.36 -0.55 8.43 7.75 3hi6X1 GLY 197 HA2 0.03 0.10 0.67 -0.51 4.01 4.30 3hi6X1 GLY 197 HA3 0.02 -0.01 0.26 -0.51 4.01 3.77 3hi6X1 THR 198 H 0.02 0.44 -0.08 -0.55 8.28 8.10 3hi6X1 THR 198 HA -0.01 0.19 0.95 -0.75 4.39 4.77 3hi6X1 THR 198 HB -0.01 -0.04 0.06 -0.04 4.32 4.29 3hi6X1 THR 198 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 3hi6X1 LYS 199 H -0.04 0.53 0.11 -0.55 8.42 8.47 3hi6X1 LYS 199 HA -0.13 0.12 0.77 -0.75 4.32 4.32 3hi6X1 LYS 199 HB2 -0.13 0.01 0.02 -0.04 1.87 1.74 3hi6X1 LYS 199 HB3 -0.15 -0.01 0.03 -0.04 1.79 1.63 3hi6X1 LYS 199 HG2 -0.63 -0.07 -0.18 -0.04 1.46 0.54 3hi6X1 LYS 199 HG3 -0.95 0.05 -0.79 -0.04 1.46 -0.27 3hi6X1 LYS 199 HD2 -0.13 -0.06 -0.04 -0.04 1.69 1.43 3hi6X1 LYS 199 HD3 -0.26 0.07 -0.04 -0.04 1.68 1.41 3hi6X1 LYS 199 HE2 -0.10 -0.03 0.05 -0.04 2.99 2.86 3hi6X1 LYS 199 HE3 -0.16 -0.12 0.14 -0.04 2.99 2.80 3hi6X1 THR 200 H -0.16 0.12 0.04 -0.55 8.28 7.73 3hi6X1 THR 200 HA -0.09 0.17 0.66 -0.75 4.39 4.37 3hi6X1 THR 200 HB -0.06 -0.03 0.03 -0.04 4.32 4.22 3hi6X1 THR 200 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 3hi6X1 TYR 201 H 0.14 0.27 0.12 -0.55 8.29 8.27 3hi6X1 TYR 201 HA 0.18 0.09 0.82 -0.75 4.56 4.91 3hi6X1 TYR 201 HB2 0.17 0.10 0.13 -0.04 3.06 3.42 3hi6X1 TYR 201 HB3 0.30 -0.02 -0.07 -0.04 2.98 3.15 3hi6X1 TYR 201 HD2 0.06 0.00 -0.06 -0.04 7.15 7.11 3hi6X1 TYR 201 HE2 -0.01 -0.01 -0.17 -0.04 6.85 6.62 3hi6X1 THR 202 H 0.29 0.16 0.12 -0.55 8.28 8.30 3hi6X1 THR 202 HA 0.07 0.36 0.85 -0.75 4.39 4.91 3hi6X1 THR 202 HB 0.03 -0.11 0.02 -0.04 4.32 4.22 3hi6X1 THR 202 HG23 -0.04 0.02 -0.36 -0.04 1.22 0.79 3hi6X1 CYS 203 H -0.31 0.51 0.18 -0.55 8.50 8.33 3hi6X1 CYS 203 HA -1.10 0.24 0.99 -0.75 4.58 3.96 3hi6X1 CYS 203 HB2 -1.20 0.03 -0.02 -0.04 2.97 1.75 3hi6X1 CYS 203 HB3 -1.97 0.00 -0.02 -0.04 2.97 0.95 3hi6X1 ASN 204 H -0.39 0.77 0.28 -0.55 8.53 8.64 3hi6X1 ASN 204 HA -0.16 0.25 0.95 -0.75 4.76 5.05 3hi6X1 ASN 204 HB2 -0.12 -0.08 0.13 -0.04 2.88 2.76 3hi6X1 ASN 204 HB3 -0.09 0.07 -0.03 -0.04 2.79 2.71 3hi6X1 ASN 204 HD21 -0.05 -0.05 -0.20 -0.04 7.03 6.68 3hi6X1 ASN 204 HD22 -0.08 0.11 -0.18 -0.04 7.74 7.55 3hi6X1 VAL 205 H -0.15 0.73 0.31 -0.55 8.24 8.58 3hi6X1 VAL 205 HA -0.14 0.27 0.90 -0.75 4.13 4.40 3hi6X1 VAL 205 HB -0.13 -0.02 0.07 -0.04 2.12 2.00 3hi6X1 VAL 205 HG13 -0.15 0.00 -0.18 -0.04 0.97 0.60 3hi6X1 VAL 205 HG23 -0.17 -0.00 -0.17 -0.04 0.95 0.57 3hi6X1 ASP 206 H -0.10 0.58 0.30 -0.55 8.40 8.64 3hi6X1 ASP 206 HA -0.05 0.24 0.92 -0.75 4.63 4.98 3hi6X1 ASP 206 HB2 -0.06 0.02 -0.14 -0.04 2.71 2.49 3hi6X1 ASP 206 HB3 -0.06 -0.05 0.11 -0.04 2.70 2.66 3hi6X1 HIS 207 H 0.02 1.01 0.19 -0.55 8.41 9.09 3hi6X1 HIS 207 HA -0.13 0.22 0.96 -0.75 4.63 4.92 3hi6X1 HIS 207 HB2 -0.18 -0.01 0.04 -0.04 3.26 3.07 3hi6X1 HIS 207 HB3 -0.07 -0.04 0.24 -0.04 3.20 3.28 3hi6X1 HIS 207 HD2 -0.17 0.19 -0.06 -0.04 6.97 6.89 3hi6X1 HIS 207 HE1 0.12 0.18 -0.23 -0.04 7.75 7.78 3hi6X1 LYS 208 H -0.11 0.23 -0.09 -0.55 8.42 7.90 3hi6X1 LYS 208 HA -0.09 -0.01 0.21 -0.75 4.32 3.67 3hi6X1 LYS 208 HB2 -0.10 0.08 0.06 -0.04 1.87 1.87 3hi6X1 LYS 208 HB3 -0.08 0.01 -0.01 -0.04 1.79 1.68 3hi6X1 LYS 208 HG2 -0.05 -0.02 -0.06 -0.04 1.46 1.28 3hi6X1 LYS 208 HG3 -0.06 0.01 -0.04 -0.04 1.46 1.33 3hi6X1 LYS 208 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 3hi6X1 LYS 208 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.58 3hi6X1 LYS 208 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 3hi6X1 LYS 208 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.86 3hi6X1 PRO 209 HA -0.15 0.05 0.46 -0.51 4.44 4.29 3hi6X1 PRO 209 HB2 -0.65 0.06 -0.08 -0.04 2.28 1.57 3hi6X1 PRO 209 HB3 -0.17 -0.00 0.05 -0.04 2.02 1.86 3hi6X1 PRO 209 HG2 -0.27 0.22 -0.24 -0.04 2.03 1.69 3hi6X1 PRO 209 HG3 -0.17 0.01 -0.03 -0.04 2.03 1.79 3hi6X1 PRO 209 HD2 -0.53 0.03 -0.18 -0.04 3.68 2.96 3hi6X1 PRO 209 HD3 -0.20 0.04 0.04 -0.04 3.65 3.49 3hi6X1 SER 210 H -0.42 0.34 -0.27 -0.55 8.46 7.57 3hi6X1 SER 210 HA 0.00 0.19 0.77 -0.75 4.49 4.69 3hi6X1 SER 210 HB2 0.12 -0.03 0.10 -0.04 3.95 4.09 3hi6X1 SER 210 HB3 0.22 0.01 -0.18 -0.04 3.93 3.94 3hi6X1 ASN 211 H -0.08 0.52 -0.35 -0.55 8.53 8.08 3hi6X1 ASN 211 HA -0.04 -0.01 0.23 -0.75 4.76 4.19 3hi6X1 ASN 211 HB2 -0.01 0.11 -0.01 -0.04 2.88 2.93 3hi6X1 ASN 211 HB3 -0.02 -0.08 0.20 -0.04 2.79 2.85 3hi6X1 ASN 211 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.93 3hi6X1 ASN 211 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.62 3hi6X1 THR 212 H -0.00 0.33 -0.40 -0.55 8.28 7.65 3hi6X1 THR 212 HA 0.00 0.17 0.70 -0.75 4.39 4.51 3hi6X1 THR 212 HB 0.09 -0.10 0.11 -0.04 4.32 4.38 3hi6X1 THR 212 HG23 -0.00 0.00 -0.17 -0.04 1.22 1.02 3hi6X1 LYS 213 H -0.02 0.27 0.19 -0.55 8.42 8.31 3hi6X1 LYS 213 HA -0.04 0.24 0.97 -0.75 4.32 4.73 3hi6X1 LYS 213 HB2 -0.03 -0.00 0.07 -0.04 1.87 1.87 3hi6X1 LYS 213 HB3 -0.04 -0.01 -0.05 -0.04 1.79 1.65 3hi6X1 LYS 213 HG2 -0.04 0.03 0.04 -0.04 1.46 1.45 3hi6X1 LYS 213 HG3 -0.03 -0.03 -0.26 -0.04 1.46 1.09 3hi6X1 LYS 213 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.51 3hi6X1 LYS 213 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.49 3hi6X1 LYS 213 HE2 -0.03 0.02 -0.11 -0.04 2.99 2.84 3hi6X1 LYS 213 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 3hi6X1 VAL 214 H -0.07 0.89 0.29 -0.55 8.24 8.80 3hi6X1 VAL 214 HA -0.05 0.14 0.86 -0.75 4.13 4.32 3hi6X1 VAL 214 HB -0.10 -0.08 0.01 -0.04 2.12 1.90 3hi6X1 VAL 214 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.69 3hi6X1 VAL 214 HG23 -0.07 0.02 -0.32 -0.04 0.95 0.55 3hi6X1 ASP 215 H -0.05 0.23 0.13 -0.55 8.40 8.16 3hi6X1 ASP 215 HA -0.10 0.29 1.00 -0.75 4.63 5.07 3hi6X1 ASP 215 HB2 -0.04 0.01 0.12 -0.04 2.71 2.76 3hi6X1 ASP 215 HB3 -0.05 -0.03 -0.08 -0.04 2.70 2.51 3hi6X1 LYS 216 H -0.12 0.58 0.18 -0.55 8.42 8.51 3hi6X1 LYS 216 HA -0.03 0.16 0.94 -0.75 4.32 4.64 3hi6X1 LYS 216 HB2 -0.08 -0.00 -0.18 -0.04 1.87 1.56 3hi6X1 LYS 216 HB3 -0.09 -0.05 0.04 -0.04 1.79 1.65 3hi6X1 LYS 216 HG2 -0.01 -0.01 -0.27 -0.04 1.46 1.13 3hi6X1 LYS 216 HG3 0.02 0.06 -0.32 -0.04 1.46 1.18 3hi6X1 LYS 216 HD2 0.00 -0.04 0.11 -0.04 1.69 1.72 3hi6X1 LYS 216 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 3hi6X1 LYS 216 HE2 0.06 0.05 0.08 -0.04 2.99 3.14 3hi6X1 LYS 216 HE3 0.06 0.05 0.04 -0.04 2.99 3.10 3hi6X1 ARG 217 H 0.01 0.17 0.12 -0.55 8.46 8.21 3hi6X1 ARG 217 HA 0.08 0.15 0.67 -0.75 4.34 4.48 3hi6X1 ARG 217 HB2 0.04 -0.01 0.12 -0.04 1.90 2.01 3hi6X1 ARG 217 HB3 0.06 0.02 -0.05 -0.04 1.80 1.78 3hi6X1 ARG 217 HG2 0.03 -0.02 -0.10 -0.04 1.67 1.53 3hi6X1 ARG 217 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 3hi6X1 ARG 217 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 3hi6X1 ARG 217 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.14 3hi6X1 VAL 218 H 0.20 0.69 0.31 -0.55 8.24 8.89 3hi6X1 VAL 218 HA 0.13 0.12 0.85 -0.75 4.13 4.48 3hi6X1 VAL 218 HB 0.32 -0.04 0.19 -0.04 2.12 2.55 3hi6X1 VAL 218 HG13 0.17 -0.03 -0.08 -0.04 0.97 0.99 3hi6X1 VAL 218 HG23 0.29 0.01 -0.07 -0.04 0.95 1.13 3hi6X1 GLU 219 H 0.09 0.21 0.04 -0.55 8.60 8.40 3hi6X1 GLU 219 HA 0.10 0.19 0.80 -0.75 4.29 4.62 3hi6X1 GLU 219 HB2 0.05 -0.02 0.05 -0.04 2.09 2.14 3hi6X1 GLU 219 HB3 0.06 -0.01 -0.04 -0.04 1.99 1.96 3hi6X1 GLU 219 HG2 0.06 0.02 0.08 -0.04 2.34 2.46 3hi6X1 GLU 219 HG3 0.05 -0.01 -0.09 -0.04 2.34 2.25 3hi6X1 SER 220 H 0.07 0.19 0.07 -0.55 8.46 8.24 3hi6X1 SER 220 HA 0.05 0.15 0.25 -0.75 4.49 4.19 3hi6X1 SER 220 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 3hi6X1 SER 220 HB3 0.04 0.05 0.06 -0.04 3.93 4.04