============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 7 1.040 37.758 69.118 36.072 -99.200 -91.000 TRP6 7 1.020 39.624 70.525 35.700 -99.200 -91.000 TYR 12 0.840 37.737 74.423 36.330 -99.200 -91.000 TRP 25 1.040 16.572 69.513 28.859 -99.200 -91.000 TRP6 25 1.020 16.860 71.771 28.225 -99.200 -91.000 PHE 27 1.000 18.604 72.071 37.201 -99.200 -91.000 PHE 38 1.000 36.948 78.827 38.662 -99.200 -91.000 PHE 68 1.000 18.634 65.533 22.142 -99.200 -91.000 PHE 73 1.000 26.671 72.527 26.236 -99.200 -91.000 TYR 75 0.840 18.756 80.376 24.583 -99.200 -91.000 TYR 88 0.840 14.824 83.537 32.674 -99.200 -91.000 TYR 90 0.840 14.355 74.888 37.982 -99.200 -91.000 TYR 99 0.840 19.374 86.741 27.028 -99.200 -91.000 PHE 111 1.000 27.262 71.578 20.093 -99.200 -91.000 HIS 140 0.900 18.084 50.067 34.775 -99.200 -91.000 PHE 143 1.000 21.723 57.404 38.631 -99.200 -91.000 PHE 145 1.000 14.083 54.591 44.942 -99.200 -91.000 TYR 146 0.840 25.201 56.074 44.305 -99.200 -91.000 TYR 151 0.840 24.082 52.596 39.227 -99.200 -91.000 PHE 152 1.000 28.462 46.477 36.406 -99.200 -91.000 HIS 163 0.900 19.427 62.458 35.192 -99.200 -91.000 TYR 170 0.840 40.068 60.920 35.270 -99.200 -91.000 PHE 172 1.000 43.513 55.351 42.317 -99.200 -91.000 TYR 182 0.840 35.802 57.149 41.917 -99.200 -91.000 TRP 183 1.040 33.265 57.337 33.798 -99.200 -91.000 TRP6 183 1.020 34.979 58.620 32.773 -99.200 -91.000 TRP 189 1.040 17.627 63.547 39.915 -99.200 -91.000 TRP6 189 1.020 17.870 61.237 39.602 -99.200 -91.000 TRP 193 1.040 19.866 60.354 44.064 -99.200 -91.000 TRP6 193 1.020 21.884 60.239 42.869 -99.200 -91.000 TYR 198 0.840 28.988 66.178 43.348 -99.200 -91.000 HIS 208 0.900 27.458 49.928 34.302 -99.200 -91.000 TYR 217 0.840 34.762 69.787 25.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h6sA1 LEU 1 HA 0.05 -0.03 0.13 -0.75 4.35 3.76 3h6sA1 LEU 1 HB2 0.04 -0.05 -0.09 -0.04 1.64 1.50 3h6sA1 LEU 1 HB3 0.13 0.07 -0.03 -0.04 1.64 1.76 3h6sA1 LEU 1 HG 0.03 -0.06 -0.01 -0.04 1.64 1.56 3h6sA1 LEU 1 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 3h6sA1 LEU 1 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 3h6sA1 PRO 2 HA 0.02 0.02 0.49 -0.51 4.44 4.46 3h6sA1 PRO 2 HB2 -0.09 0.08 -0.07 -0.04 2.28 2.15 3h6sA1 PRO 2 HB3 -0.07 0.01 0.15 -0.04 2.02 2.07 3h6sA1 PRO 2 HG2 0.02 0.01 0.04 -0.04 2.03 2.05 3h6sA1 PRO 2 HG3 -0.05 0.08 0.06 -0.04 2.03 2.08 3h6sA1 PRO 2 HD2 0.07 0.10 0.13 -0.04 3.68 3.93 3h6sA1 PRO 2 HD3 0.02 0.11 -0.01 -0.04 3.65 3.73 3h6sA1 LYS 3 H 0.05 0.08 0.18 -0.55 8.42 8.18 3h6sA1 LYS 3 HA 0.13 0.15 0.56 -0.75 4.32 4.40 3h6sA1 LYS 3 HB2 0.21 -0.03 0.00 -0.04 1.87 2.01 3h6sA1 LYS 3 HB3 0.20 -0.00 0.06 -0.04 1.79 2.01 3h6sA1 LYS 3 HG2 0.04 0.02 0.09 -0.04 1.46 1.57 3h6sA1 LYS 3 HG3 0.04 -0.05 0.04 -0.04 1.46 1.45 3h6sA1 LYS 3 HD2 -0.08 -0.08 -0.00 -0.04 1.69 1.49 3h6sA1 LYS 3 HD3 -0.00 0.12 -0.04 -0.04 1.68 1.71 3h6sA1 LYS 3 HE2 -0.02 0.10 -0.02 -0.04 2.99 3.01 3h6sA1 LYS 3 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3h6sA1 SER 4 H -0.04 0.14 -0.04 -0.55 8.46 7.97 3h6sA1 SER 4 HA -0.26 0.23 0.58 -0.75 4.49 4.29 3h6sA1 SER 4 HB2 -0.15 -0.07 -0.01 -0.04 3.95 3.68 3h6sA1 SER 4 HB3 -0.25 0.01 -0.02 -0.04 3.93 3.63 3h6sA1 VAL 5 H -0.56 0.73 0.37 -0.55 8.24 8.24 3h6sA1 VAL 5 HA -0.52 0.17 0.85 -0.75 4.13 3.87 3h6sA1 VAL 5 HB -0.95 -0.16 -0.07 -0.04 2.12 0.91 3h6sA1 VAL 5 HG13 -0.90 0.04 -0.21 -0.04 0.97 -0.14 3h6sA1 VAL 5 HG23 -0.52 0.03 -0.32 -0.04 0.95 0.10 3h6sA1 ASP 6 H -0.60 0.25 0.04 -0.55 8.40 7.55 3h6sA1 ASP 6 HA -0.17 0.17 0.82 -0.75 4.63 4.70 3h6sA1 ASP 6 HB2 -0.16 0.13 -0.17 -0.04 2.71 2.47 3h6sA1 ASP 6 HB3 -0.17 0.01 0.08 -0.04 2.70 2.57 3h6sA1 TRP 7 H 0.03 0.81 0.30 -0.55 7.97 8.56 3h6sA1 TRP 7 HA -0.18 0.10 0.35 -0.75 4.62 4.14 3h6sA1 TRP 7 HB2 -0.06 0.03 0.17 -0.04 3.23 3.33 3h6sA1 TRP 7 HB3 -0.20 -0.00 0.07 -0.04 3.23 3.06 3h6sA1 TRP 7 HD1 -0.06 -0.03 -0.22 -0.04 7.22 6.88 3h6sA1 TRP 7 HE1 -0.08 0.52 -0.03 -0.04 10.20 10.58 3h6sA1 TRP 7 HE3 -0.88 -0.10 0.03 -0.04 7.59 6.60 3h6sA1 TRP 7 HZ2 -0.11 0.19 -0.26 -0.04 7.44 7.22 3h6sA1 TRP 7 HZ3 -0.30 0.01 -0.03 -0.04 7.13 6.77 3h6sA1 TRP 7 HH2 -0.11 0.06 -0.11 -0.04 7.19 6.99 3h6sA1 ARG 8 H 0.09 0.11 -0.27 -0.55 8.46 7.84 3h6sA1 ARG 8 HA 0.09 0.03 0.47 -0.75 4.34 4.18 3h6sA1 ARG 8 HB2 -0.05 -0.01 -0.01 -0.04 1.90 1.80 3h6sA1 ARG 8 HB3 -0.01 0.08 0.00 -0.04 1.80 1.83 3h6sA1 ARG 8 HG2 0.11 0.07 -0.03 -0.04 1.67 1.78 3h6sA1 ARG 8 HG3 0.07 -0.07 -0.01 -0.04 1.67 1.61 3h6sA1 ARG 8 HD2 -0.24 0.05 -0.06 -0.04 3.22 2.92 3h6sA1 ARG 8 HD3 -0.55 0.02 -0.09 -0.04 3.22 2.56 3h6sA1 LYS 9 H -0.03 0.33 -0.17 -0.55 8.42 7.99 3h6sA1 LYS 9 HA -0.01 0.03 0.30 -0.75 4.32 3.89 3h6sA1 LYS 9 HB2 -0.08 0.13 0.05 -0.04 1.87 1.93 3h6sA1 LYS 9 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.78 3h6sA1 LYS 9 HG2 -0.06 -0.04 0.02 -0.04 1.46 1.34 3h6sA1 LYS 9 HG3 -0.10 -0.00 0.07 -0.04 1.46 1.39 3h6sA1 LYS 9 HD2 -0.09 0.03 0.01 -0.04 1.69 1.59 3h6sA1 LYS 9 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.59 3h6sA1 LYS 9 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.83 3h6sA1 LYS 9 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.79 3h6sA1 LYS 10 H 0.10 0.19 -0.68 -0.55 8.42 7.48 3h6sA1 LYS 10 HA 0.15 0.18 0.91 -0.75 4.32 4.81 3h6sA1 LYS 10 HB2 0.43 0.04 0.08 -0.04 1.87 2.38 3h6sA1 LYS 10 HB3 0.51 0.03 0.15 -0.04 1.79 2.44 3h6sA1 LYS 10 HG2 0.07 0.05 -0.15 -0.04 1.46 1.38 3h6sA1 LYS 10 HG3 -0.06 -0.05 -0.11 -0.04 1.46 1.20 3h6sA1 LYS 10 HD2 -0.12 -0.04 -0.03 -0.04 1.69 1.46 3h6sA1 LYS 10 HD3 0.18 0.03 -0.01 -0.04 1.68 1.84 3h6sA1 LYS 10 HE2 0.15 0.00 0.02 -0.04 2.99 3.12 3h6sA1 LYS 10 HE3 0.11 -0.02 0.01 -0.04 2.99 3.04 3h6sA1 GLY 11 H 0.05 0.53 -0.11 -0.55 8.43 8.35 3h6sA1 GLY 11 HA2 -0.13 0.00 0.29 -0.51 4.01 3.66 3h6sA1 GLY 11 HA3 -0.25 0.13 0.41 -0.51 4.01 3.79 3h6sA1 TYR 12 H 0.18 0.30 -0.10 -0.55 8.29 8.12 3h6sA1 TYR 12 HA -0.57 0.16 0.23 -0.75 4.56 3.62 3h6sA1 TYR 12 HB2 0.11 -0.01 -0.03 -0.04 3.06 3.09 3h6sA1 TYR 12 HB3 -0.08 -0.06 0.00 -0.04 2.98 2.80 3h6sA1 TYR 12 HD2 -0.06 -0.04 -0.06 -0.04 7.15 6.95 3h6sA1 TYR 12 HE2 0.04 0.06 0.02 -0.04 6.85 6.94 3h6sA1 VAL 13 H -0.00 0.11 -0.27 -0.55 8.24 7.52 3h6sA1 VAL 13 HA 0.05 0.16 0.93 -0.75 4.13 4.52 3h6sA1 VAL 13 HB 0.11 -0.04 0.03 -0.04 2.12 2.18 3h6sA1 VAL 13 HG13 0.18 0.08 -0.14 -0.04 0.97 1.05 3h6sA1 VAL 13 HG23 0.19 -0.01 -0.30 -0.04 0.95 0.79 3h6sA1 THR 14 H 0.04 0.09 0.09 -0.55 8.28 7.94 3h6sA1 THR 14 HA 0.02 0.10 0.38 -0.75 4.39 4.13 3h6sA1 THR 14 HB 0.03 0.02 0.08 -0.04 4.32 4.41 3h6sA1 THR 14 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.10 3h6sA1 PRO 15 HA 0.09 0.06 0.41 -0.51 4.44 4.49 3h6sA1 PRO 15 HB2 0.04 0.02 -0.13 -0.04 2.28 2.17 3h6sA1 PRO 15 HB3 0.05 0.01 0.07 -0.04 2.02 2.12 3h6sA1 PRO 15 HG2 0.04 0.01 0.05 -0.04 2.03 2.08 3h6sA1 PRO 15 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 3h6sA1 PRO 15 HD2 0.03 0.03 0.16 -0.04 3.68 3.86 3h6sA1 PRO 15 HD3 0.03 0.18 0.17 -0.04 3.65 3.98 3h6sA1 VAL 16 H 0.08 0.09 0.13 -0.55 8.24 7.99 3h6sA1 VAL 16 HA -0.04 0.08 0.26 -0.75 4.13 3.68 3h6sA1 VAL 16 HB 0.04 -0.05 0.10 -0.04 2.12 2.17 3h6sA1 VAL 16 HG13 -0.05 0.05 -0.25 -0.04 0.97 0.67 3h6sA1 VAL 16 HG23 -0.06 0.04 0.06 -0.04 0.95 0.95 3h6sA1 LYS 17 H -0.06 0.16 0.18 -0.55 8.42 8.15 3h6sA1 LYS 17 HA -0.00 0.19 0.78 -0.75 4.32 4.53 3h6sA1 LYS 17 HB2 0.02 -0.03 0.00 -0.04 1.87 1.82 3h6sA1 LYS 17 HB3 0.10 -0.07 0.07 -0.04 1.79 1.85 3h6sA1 LYS 17 HG2 0.06 0.03 -0.07 -0.04 1.46 1.44 3h6sA1 LYS 17 HG3 0.05 0.22 -0.08 -0.04 1.46 1.61 3h6sA1 LYS 17 HD2 0.22 -0.05 -0.01 -0.04 1.69 1.81 3h6sA1 LYS 17 HD3 0.08 -0.06 0.00 -0.04 1.68 1.66 3h6sA1 LYS 17 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3h6sA1 LYS 17 HE3 0.03 0.09 -0.04 -0.04 2.99 3.03 3h6sA1 ASN 18 H -0.09 0.24 0.09 -0.55 8.53 8.22 3h6sA1 ASN 18 HA -0.16 0.19 0.67 -0.75 4.76 4.71 3h6sA1 ASN 18 HB2 -0.01 0.00 -0.14 -0.04 2.88 2.70 3h6sA1 ASN 18 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 3h6sA1 ASN 18 HD21 0.01 0.08 -0.08 -0.04 7.03 7.00 3h6sA1 ASN 18 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.63 3h6sA1 GLN 19 H -0.32 0.63 0.25 -0.55 8.47 8.49 3h6sA1 GLN 19 HA -0.30 -0.02 0.41 -0.75 4.36 3.70 3h6sA1 GLN 19 HB2 0.01 -0.04 0.14 -0.04 2.15 2.23 3h6sA1 GLN 19 HB3 -0.63 -0.07 0.12 -0.04 2.02 1.41 3h6sA1 GLN 19 HG2 -0.03 0.10 0.17 -0.04 2.40 2.59 3h6sA1 GLN 19 HG3 -0.05 0.26 -0.15 -0.04 2.39 2.41 3h6sA1 GLN 19 HE21 0.10 -0.08 0.03 -0.04 6.97 6.99 3h6sA1 GLN 19 HE22 0.02 0.46 0.18 -0.04 7.69 8.31 3h6sA1 LYS 20 H -0.04 -0.01 -0.26 -0.55 8.42 7.56 3h6sA1 LYS 20 HA -0.02 0.04 0.30 -0.75 4.32 3.87 3h6sA1 LYS 20 HB2 0.09 0.06 -0.07 -0.04 1.87 1.92 3h6sA1 LYS 20 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 3h6sA1 LYS 20 HG2 0.08 -0.08 -0.29 -0.04 1.46 1.12 3h6sA1 LYS 20 HG3 0.22 0.06 -0.26 -0.04 1.46 1.44 3h6sA1 LYS 20 HD2 0.07 0.01 -0.05 -0.04 1.69 1.68 3h6sA1 LYS 20 HD3 0.05 0.02 -0.05 -0.04 1.68 1.66 3h6sA1 LYS 20 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 3h6sA1 LYS 20 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 3h6sA1 GLN 21 H 0.01 0.14 0.17 -0.55 8.47 8.24 3h6sA1 GLN 21 HA -0.04 0.12 0.04 -0.75 4.36 3.72 3h6sA1 GLN 21 HB2 -0.03 -0.01 0.18 -0.04 2.15 2.25 3h6sA1 GLN 21 HB3 -0.03 -0.06 0.11 -0.04 2.02 2.01 3h6sA1 GLN 21 HG2 -0.02 0.14 -0.04 -0.04 2.40 2.44 3h6sA1 GLN 21 HG3 -0.02 -0.05 0.09 -0.04 2.39 2.37 3h6sA1 GLN 21 HE21 -0.04 -0.00 -0.00 -0.04 6.97 6.89 3h6sA1 GLN 21 HE22 -0.03 -0.04 0.02 -0.04 7.69 7.60 3h6sA1 CYS 22 H 0.06 0.48 -0.32 -0.55 8.50 8.16 3h6sA1 CYS 22 HA 0.04 0.10 0.86 -0.75 4.58 4.83 3h6sA1 CYS 22 HB2 0.03 0.32 -0.08 -0.04 2.97 3.20 3h6sA1 CYS 22 HB3 0.21 0.16 0.14 -0.04 2.97 3.44 3h6sA1 GLY 23 H 0.06 0.34 0.22 -0.55 8.43 8.51 3h6sA1 GLY 23 HA2 0.05 0.07 0.57 -0.51 4.01 4.19 3h6sA1 GLY 23 HA3 0.07 0.13 0.43 -0.51 4.01 4.13 3h6sA1 SER 24 H 0.06 0.44 -0.49 -0.55 8.46 7.92 3h6sA1 SER 24 HA -0.34 0.26 0.51 -0.75 4.49 4.16 3h6sA1 SER 24 HB2 -0.46 -0.12 -0.01 -0.04 3.95 3.32 3h6sA1 SER 24 HB3 -0.06 0.00 -0.25 -0.04 3.93 3.58 3h6sA1 TRP 26 HA -0.11 -0.04 0.28 -0.75 4.62 4.00 3h6sA1 TRP 26 HB2 -0.16 -0.15 -0.38 -0.04 3.23 2.50 3h6sA1 TRP 26 HB3 -0.15 0.16 -0.11 -0.04 3.23 3.08 3h6sA1 TRP 26 HD1 -0.08 0.14 -0.01 -0.04 7.22 7.23 3h6sA1 TRP 26 HE1 -0.05 0.44 -0.17 -0.04 10.20 10.39 3h6sA1 TRP 26 HE3 -0.17 -0.06 -0.65 -0.04 7.59 6.68 3h6sA1 TRP 26 HZ2 -0.07 -0.01 -0.12 -0.04 7.44 7.20 3h6sA1 TRP 26 HZ3 -0.16 0.02 -0.18 -0.04 7.13 6.77 3h6sA1 TRP 26 HH2 -0.15 0.19 -0.42 -0.04 7.19 6.78 3h6sA1 ALA 27 H -1.74 0.31 -0.95 -0.55 8.40 5.48 3h6sA1 ALA 27 HA -0.58 0.03 0.49 -0.75 4.34 3.52 3h6sA1 ALA 27 HB3 -1.29 0.03 0.04 -0.04 1.41 0.15 3h6sA1 PHE 28 H -0.15 0.46 0.06 -0.55 8.34 8.16 3h6sA1 PHE 28 HA -0.23 0.04 0.47 -0.75 4.62 4.15 3h6sA1 PHE 28 HB2 -0.23 0.06 -0.06 -0.04 3.15 2.88 3h6sA1 PHE 28 HB3 -0.20 0.05 -0.12 -0.04 3.06 2.75 3h6sA1 PHE 28 HD2 -0.27 0.14 0.01 -0.04 7.28 7.11 3h6sA1 PHE 28 HE2 -0.41 0.01 -0.03 -0.04 7.38 6.91 3h6sA1 PHE 28 HZ -1.36 0.06 -0.10 -0.04 7.32 5.87 3h6sA1 SER 29 H -0.06 0.14 -0.40 -0.55 8.46 7.59 3h6sA1 SER 29 HA -0.03 0.09 0.20 -0.75 4.49 3.99 3h6sA1 SER 29 HB2 -0.10 0.02 -0.27 -0.04 3.95 3.56 3h6sA1 SER 29 HB3 -0.03 0.05 0.06 -0.04 3.93 3.97 3h6sA1 ALA 30 H -0.07 0.43 -0.26 -0.55 8.40 7.96 3h6sA1 ALA 30 HA 0.18 0.03 0.20 -0.75 4.34 4.00 3h6sA1 ALA 30 HB3 -0.17 0.01 0.07 -0.04 1.41 1.28 3h6sA1 THR 31 H -0.09 0.54 -0.13 -0.55 8.28 8.05 3h6sA1 THR 31 HA 0.01 0.02 0.28 -0.75 4.39 3.94 3h6sA1 THR 31 HB -0.24 0.32 0.15 -0.04 4.32 4.51 3h6sA1 THR 31 HG23 -0.17 0.03 -0.02 -0.04 1.22 1.01 3h6sA1 GLY 32 H 0.00 0.47 -0.41 -0.55 8.43 7.94 3h6sA1 GLY 32 HA2 0.03 -0.01 0.30 -0.51 4.01 3.81 3h6sA1 GLY 32 HA3 0.03 0.09 0.24 -0.51 4.01 3.85 3h6sA1 ALA 33 H 0.12 0.44 -0.18 -0.55 8.40 8.22 3h6sA1 ALA 33 HA 0.04 0.14 0.34 -0.75 4.34 4.11 3h6sA1 ALA 33 HB3 0.18 -0.01 0.13 -0.04 1.41 1.67 3h6sA1 LEU 34 H 0.13 0.57 -0.14 -0.55 8.37 8.39 3h6sA1 LEU 34 HA 0.00 0.03 0.39 -0.75 4.35 4.02 3h6sA1 LEU 34 HB2 0.17 0.01 0.02 -0.04 1.64 1.80 3h6sA1 LEU 34 HB3 0.09 0.03 0.02 -0.04 1.64 1.73 3h6sA1 LEU 34 HG 0.05 0.00 -0.14 -0.04 1.64 1.50 3h6sA1 LEU 34 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 3h6sA1 LEU 34 HD23 0.12 -0.03 -0.21 -0.04 0.89 0.74 3h6sA1 GLU 35 H 0.04 0.67 -0.02 -0.55 8.60 8.75 3h6sA1 GLU 35 HA 0.03 0.01 0.57 -0.75 4.29 4.15 3h6sA1 GLU 35 HB2 0.03 0.12 0.23 -0.04 2.09 2.42 3h6sA1 GLU 35 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 3h6sA1 GLU 35 HG2 0.02 0.17 0.19 -0.04 2.34 2.68 3h6sA1 GLU 35 HG3 0.02 0.20 0.16 -0.04 2.34 2.67 3h6sA1 GLY 36 H 0.03 0.32 -0.37 -0.55 8.43 7.86 3h6sA1 GLY 36 HA2 0.07 0.12 0.38 -0.51 4.01 4.07 3h6sA1 GLY 36 HA3 0.04 0.08 0.41 -0.51 4.01 4.03 3h6sA1 GLN 37 H -0.01 0.49 0.13 -0.55 8.47 8.53 3h6sA1 GLN 37 HA -0.03 0.08 0.43 -0.75 4.36 4.09 3h6sA1 GLN 37 HB2 -0.03 0.01 0.10 -0.04 2.15 2.18 3h6sA1 GLN 37 HB3 -0.02 -0.11 0.00 -0.04 2.02 1.84 3h6sA1 GLN 37 HG2 -0.04 0.15 0.12 -0.04 2.40 2.58 3h6sA1 GLN 37 HG3 -0.02 0.17 0.06 -0.04 2.39 2.56 3h6sA1 GLN 37 HE21 -0.17 0.44 -0.12 -0.04 6.97 7.08 3h6sA1 GLN 37 HE22 -0.11 -0.02 -0.11 -0.04 7.69 7.41 3h6sA1 MET 38 H -0.00 0.55 -0.19 -0.55 8.47 8.29 3h6sA1 MET 38 HA -0.03 -0.02 0.56 -0.75 4.52 4.29 3h6sA1 MET 38 HB2 0.02 0.14 0.27 -0.04 2.15 2.54 3h6sA1 MET 38 HB3 0.01 -0.01 0.16 -0.04 2.03 2.15 3h6sA1 MET 38 HG2 0.01 0.15 0.12 -0.04 2.63 2.88 3h6sA1 MET 38 HG3 0.02 -0.05 0.11 -0.04 2.56 2.60 3h6sA1 MET 38 HE3 -0.00 0.05 0.12 -0.04 2.10 2.23 3h6sA1 PHE 39 H 0.04 0.52 -0.16 -0.55 8.34 8.18 3h6sA1 PHE 39 HA -0.15 0.03 0.22 -0.75 4.62 3.98 3h6sA1 PHE 39 HB2 -0.18 0.02 0.06 -0.04 3.15 3.01 3h6sA1 PHE 39 HB3 -0.49 0.16 0.17 -0.04 3.06 2.86 3h6sA1 PHE 39 HD2 -0.79 -0.05 -0.54 -0.04 7.28 5.85 3h6sA1 PHE 39 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.21 3h6sA1 PHE 39 HZ 0.00 -0.04 0.00 -0.04 7.32 7.24 3h6sA1 ARG 40 H -0.18 0.46 0.00 -0.55 8.46 8.18 3h6sA1 ARG 40 HA -0.25 -0.00 0.42 -0.75 4.34 3.75 3h6sA1 ARG 40 HB2 0.03 0.05 0.18 -0.04 1.90 2.12 3h6sA1 ARG 40 HB3 -0.06 0.09 0.21 -0.04 1.80 2.00 3h6sA1 ARG 40 HG2 -0.01 -0.05 -0.13 -0.04 1.67 1.44 3h6sA1 ARG 40 HG3 0.08 -0.04 0.07 -0.04 1.67 1.74 3h6sA1 ARG 40 HD2 0.01 0.15 0.10 -0.04 3.22 3.45 3h6sA1 ARG 40 HD3 -0.01 -0.04 0.10 -0.04 3.22 3.22 3h6sA1 LYS 41 H -0.12 0.43 -0.30 -0.55 8.42 7.89 3h6sA1 LYS 41 HA -0.08 0.04 0.61 -0.75 4.32 4.14 3h6sA1 LYS 41 HB2 -0.05 -0.08 0.13 -0.04 1.87 1.84 3h6sA1 LYS 41 HB3 -0.06 0.09 0.24 -0.04 1.79 2.02 3h6sA1 LYS 41 HG2 -0.05 0.01 -0.22 -0.04 1.46 1.15 3h6sA1 LYS 41 HG3 -0.04 -0.07 0.04 -0.04 1.46 1.35 3h6sA1 LYS 41 HD2 -0.03 0.00 0.04 -0.04 1.69 1.67 3h6sA1 LYS 41 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 3h6sA1 LYS 41 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.87 3h6sA1 LYS 41 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.99 3h6sA1 THR 42 H -0.15 0.77 0.22 -0.55 8.28 8.57 3h6sA1 THR 42 HA -0.10 0.22 1.03 -0.75 4.39 4.78 3h6sA1 THR 42 HB -0.06 -0.07 0.12 -0.04 4.32 4.27 3h6sA1 THR 42 HG23 -0.04 0.00 0.02 -0.04 1.22 1.16 3h6sA1 GLY 43 H -0.47 0.62 0.06 -0.55 8.43 8.10 3h6sA1 GLY 43 HA2 -0.87 0.08 0.33 -0.51 4.01 3.03 3h6sA1 GLY 43 HA3 -0.29 0.04 0.47 -0.51 4.01 3.72 3h6sA1 LYS 44 H -0.14 0.10 -0.37 -0.55 8.42 7.45 3h6sA1 LYS 44 HA 0.10 0.18 0.98 -0.75 4.32 4.83 3h6sA1 LYS 44 HB2 0.00 -0.01 -0.02 -0.04 1.87 1.80 3h6sA1 LYS 44 HB3 0.04 -0.02 -0.13 -0.04 1.79 1.64 3h6sA1 LYS 44 HG2 0.02 0.00 -0.06 -0.04 1.46 1.38 3h6sA1 LYS 44 HG3 -0.02 0.10 -0.20 -0.04 1.46 1.29 3h6sA1 LYS 44 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 3h6sA1 LYS 44 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.57 3h6sA1 LYS 44 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 3h6sA1 LYS 44 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.97 3h6sA1 LEU 45 H 0.19 0.16 0.11 -0.55 8.37 8.28 3h6sA1 LEU 45 HA 0.15 0.21 0.79 -0.75 4.35 4.75 3h6sA1 LEU 45 HB2 -0.08 0.22 0.03 -0.04 1.64 1.77 3h6sA1 LEU 45 HB3 0.03 -0.08 0.15 -0.04 1.64 1.70 3h6sA1 LEU 45 HG 0.00 -0.13 -0.32 -0.04 1.64 1.16 3h6sA1 LEU 45 HD13 -0.09 0.01 -0.23 -0.04 0.93 0.58 3h6sA1 LEU 45 HD23 -0.06 0.01 -0.26 -0.04 0.89 0.54 3h6sA1 VAL 46 H 0.05 0.33 0.10 -0.55 8.24 8.18 3h6sA1 VAL 46 HA 0.04 0.15 0.94 -0.75 4.13 4.50 3h6sA1 VAL 46 HB 0.04 0.04 0.02 -0.04 2.12 2.18 3h6sA1 VAL 46 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 3h6sA1 VAL 46 HG23 0.04 0.03 -0.24 -0.04 0.95 0.74 3h6sA1 SER 47 H 0.03 0.15 0.12 -0.55 8.46 8.21 3h6sA1 SER 47 HA 0.01 0.11 0.59 -0.75 4.49 4.44 3h6sA1 SER 47 HB2 0.02 0.08 0.11 -0.04 3.95 4.12 3h6sA1 SER 47 HB3 0.02 -0.10 0.16 -0.04 3.93 3.97 3h6sA1 LEU 48 H -0.01 0.18 0.20 -0.55 8.37 8.19 3h6sA1 LEU 48 HA 0.01 0.15 0.77 -0.75 4.35 4.53 3h6sA1 LEU 48 HB2 -0.04 -0.08 -0.12 -0.04 1.64 1.36 3h6sA1 LEU 48 HB3 -0.00 0.03 -0.11 -0.04 1.64 1.51 3h6sA1 LEU 48 HG 0.01 0.08 0.03 -0.04 1.64 1.73 3h6sA1 LEU 48 HD13 0.03 0.03 -0.18 -0.04 0.93 0.77 3h6sA1 LEU 48 HD23 0.03 0.02 -0.29 -0.04 0.89 0.61 3h6sA1 SER 49 H -0.02 0.62 0.09 -0.55 8.46 8.60 3h6sA1 SER 49 HA -0.09 0.03 0.26 -0.75 4.49 3.93 3h6sA1 SER 49 HB2 0.02 0.28 -0.40 -0.04 3.95 3.81 3h6sA1 SER 49 HB3 -0.06 0.05 0.06 -0.04 3.93 3.93 3h6sA1 GLU 50 H -0.32 0.24 0.22 -0.55 8.60 8.20 3h6sA1 GLU 50 HA -0.43 0.14 0.37 -0.75 4.29 3.61 3h6sA1 GLU 50 HB2 -0.86 -0.01 0.05 -0.04 2.09 1.23 3h6sA1 GLU 50 HB3 -0.89 -0.02 -0.07 -0.04 1.99 0.96 3h6sA1 GLU 50 HG2 -3.01 -0.01 -0.12 -0.04 2.34 -0.84 3h6sA1 GLU 50 HG3 -0.88 0.09 -0.24 -0.04 2.34 1.28 3h6sA1 GLN 51 H -0.07 0.17 -0.10 -0.55 8.47 7.92 3h6sA1 GLN 51 HA -0.02 0.01 0.46 -0.75 4.36 4.06 3h6sA1 GLN 51 HB2 0.13 -0.10 0.06 -0.04 2.15 2.21 3h6sA1 GLN 51 HB3 -0.12 0.19 -0.19 -0.04 2.02 1.85 3h6sA1 GLN 51 HG2 0.20 0.23 -0.02 -0.04 2.40 2.77 3h6sA1 GLN 51 HG3 0.09 -0.03 -0.10 -0.04 2.39 2.30 3h6sA1 GLN 51 HE21 -0.05 0.21 0.05 -0.04 6.97 7.14 3h6sA1 GLN 51 HE22 0.03 -0.01 0.04 -0.04 7.69 7.71 3h6sA1 ASN 52 H -0.51 0.16 -0.46 -0.55 8.53 7.17 3h6sA1 ASN 52 HA -0.86 0.03 0.38 -0.75 4.76 3.55 3h6sA1 ASN 52 HB2 -0.54 0.03 0.05 -0.04 2.88 2.38 3h6sA1 ASN 52 HB3 -0.20 0.19 0.07 -0.04 2.79 2.81 3h6sA1 ASN 52 HD21 0.27 0.08 -0.05 -0.04 7.03 7.30 3h6sA1 ASN 52 HD22 -0.10 -0.05 -0.08 -0.04 7.74 7.47 3h6sA1 LEU 53 H -0.24 0.30 -0.16 -0.55 8.37 7.73 3h6sA1 LEU 53 HA -0.29 0.06 0.45 -0.75 4.35 3.82 3h6sA1 LEU 53 HB2 -0.31 0.10 0.14 -0.04 1.64 1.53 3h6sA1 LEU 53 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 3h6sA1 LEU 53 HG -0.12 0.13 0.04 -0.04 1.64 1.65 3h6sA1 LEU 53 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.76 3h6sA1 LEU 53 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.85 3h6sA1 VAL 54 H -0.17 0.53 -0.13 -0.55 8.24 7.92 3h6sA1 VAL 54 HA 0.29 0.02 0.15 -0.75 4.13 3.84 3h6sA1 VAL 54 HB 0.15 -0.16 -0.07 -0.04 2.12 2.00 3h6sA1 VAL 54 HG13 -0.18 0.04 -0.09 -0.04 0.97 0.70 3h6sA1 VAL 54 HG23 0.03 0.00 -0.20 -0.04 0.95 0.74 3h6sA1 ASP 55 H -0.06 0.71 -0.11 -0.55 8.40 8.39 3h6sA1 ASP 55 HA 0.03 0.05 0.45 -0.75 4.63 4.41 3h6sA1 ASP 55 HB2 0.11 -0.02 0.11 -0.04 2.71 2.87 3h6sA1 ASP 55 HB3 0.13 -0.02 -0.27 -0.04 2.70 2.49 3h6sA1 CYS 56 H -0.16 0.44 -0.20 -0.55 8.50 8.04 3h6sA1 CYS 56 HA -0.01 0.16 0.44 -0.75 4.58 4.41 3h6sA1 CYS 56 HB2 -0.48 0.14 0.02 -0.04 2.97 2.61 3h6sA1 CYS 56 HB3 0.09 0.00 0.11 -0.04 2.97 3.14 3h6sA1 SER 57 H -0.19 0.40 -0.08 -0.55 8.46 8.04 3h6sA1 SER 57 HA -0.14 0.26 1.01 -0.75 4.49 4.87 3h6sA1 SER 57 HB2 -0.09 -0.04 0.12 -0.04 3.95 3.90 3h6sA1 SER 57 HB3 -0.58 0.01 0.04 -0.04 3.93 3.35 3h6sA1 ARG 58 H -0.04 0.19 -0.34 -0.55 8.46 7.71 3h6sA1 ARG 58 HA -0.07 0.33 0.64 -0.75 4.34 4.49 3h6sA1 ARG 58 HB2 -0.01 0.02 0.11 -0.04 1.90 1.99 3h6sA1 ARG 58 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.80 3h6sA1 ARG 58 HG2 -0.03 0.10 0.09 -0.04 1.67 1.79 3h6sA1 ARG 58 HG3 -0.02 -0.11 -0.08 -0.04 1.67 1.42 3h6sA1 ARG 58 HD2 0.01 0.06 0.01 -0.04 3.22 3.26 3h6sA1 ARG 58 HD3 0.01 0.02 0.04 -0.04 3.22 3.24 3h6sA1 PRO 59 HA 0.01 0.07 0.30 -0.51 4.44 4.30 3h6sA1 PRO 59 HB2 0.06 0.05 0.03 -0.04 2.28 2.38 3h6sA1 PRO 59 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 3h6sA1 PRO 59 HG2 0.06 0.09 0.08 -0.04 2.03 2.23 3h6sA1 PRO 59 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 3h6sA1 PRO 59 HD2 0.04 0.25 0.01 -0.04 3.68 3.95 3h6sA1 PRO 59 HD3 0.01 0.01 0.09 -0.04 3.65 3.72 3h6sA1 GLN 60 H 0.02 0.14 -0.53 -0.55 8.47 7.55 3h6sA1 GLN 60 HA 0.01 0.14 0.54 -0.75 4.36 4.29 3h6sA1 GLN 60 HB2 0.02 0.06 0.03 -0.04 2.15 2.22 3h6sA1 GLN 60 HB3 0.01 -0.06 0.14 -0.04 2.02 2.07 3h6sA1 GLN 60 HG2 0.14 -0.04 -0.12 -0.04 2.40 2.34 3h6sA1 GLN 60 HG3 0.06 0.03 -0.11 -0.04 2.39 2.33 3h6sA1 GLN 60 HE21 0.14 0.04 -0.03 -0.04 6.97 7.08 3h6sA1 GLN 60 HE22 0.06 0.03 -0.08 -0.04 7.69 7.65 3h6sA1 GLY 61 H -0.04 0.68 -0.33 -0.55 8.43 8.18 3h6sA1 GLY 61 HA2 -0.05 0.04 0.29 -0.51 4.01 3.77 3h6sA1 GLY 61 HA3 -0.06 0.08 0.63 -0.51 4.01 4.14 3h6sA1 ASN 62 H -0.15 0.41 0.08 -0.55 8.53 8.33 3h6sA1 ASN 62 HA -0.41 0.10 0.87 -0.75 4.76 4.57 3h6sA1 ASN 62 HB2 -0.34 0.14 -0.10 -0.04 2.88 2.54 3h6sA1 ASN 62 HB3 -0.92 -0.07 0.02 -0.04 2.79 1.78 3h6sA1 ASN 62 HD21 -0.33 -0.06 -0.27 -0.04 7.03 6.33 3h6sA1 ASN 62 HD22 -0.27 0.08 -0.18 -0.04 7.74 7.32 3h6sA1 GLN 63 H -0.34 0.70 0.18 -0.55 8.47 8.46 3h6sA1 GLN 63 HA -0.05 0.20 0.86 -0.75 4.36 4.61 3h6sA1 GLN 63 HB2 -0.09 0.11 -0.16 -0.04 2.15 1.97 3h6sA1 GLN 63 HB3 -0.02 -0.12 0.12 -0.04 2.02 1.96 3h6sA1 GLN 63 HG2 -0.09 0.04 -0.41 -0.04 2.40 1.90 3h6sA1 GLN 63 HG3 -0.05 -0.00 -0.12 -0.04 2.39 2.17 3h6sA1 GLN 63 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 3h6sA1 GLN 63 HE22 -0.05 0.04 -0.16 -0.04 7.69 7.49 3h6sA1 GLY 64 H 0.12 0.12 -0.11 -0.55 8.43 8.01 3h6sA1 GLY 64 HA2 0.39 0.04 0.28 -0.51 4.01 4.21 3h6sA1 GLY 64 HA3 0.15 0.02 0.21 -0.51 4.01 3.88 3h6sA1 CYS 65 H 0.11 0.13 0.11 -0.55 8.50 8.30 3h6sA1 CYS 65 HA 0.14 -0.01 0.22 -0.75 4.58 4.18 3h6sA1 CYS 65 HB2 0.05 0.05 0.13 -0.04 2.97 3.16 3h6sA1 CYS 65 HB3 0.05 0.01 0.19 -0.04 2.97 3.18 3h6sA1 ASN 66 H 0.10 0.51 -0.24 -0.55 8.53 8.36 3h6sA1 ASN 66 HA 0.04 0.06 0.53 -0.75 4.76 4.63 3h6sA1 ASN 66 HB2 0.02 0.19 0.12 -0.04 2.88 3.17 3h6sA1 ASN 66 HB3 -0.00 -0.03 0.09 -0.04 2.79 2.81 3h6sA1 ASN 66 HD21 0.00 -0.03 0.01 -0.04 7.03 6.98 3h6sA1 ASN 66 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 3h6sA1 GLY 67 H 0.22 0.36 -0.54 -0.55 8.43 7.93 3h6sA1 GLY 67 HA2 0.26 0.16 0.24 -0.51 4.01 4.17 3h6sA1 GLY 67 HA3 -0.06 0.18 0.77 -0.51 4.01 4.38 3h6sA1 GLY 68 H -0.54 0.34 0.19 -0.55 8.43 7.87 3h6sA1 GLY 68 HA2 -0.72 0.17 0.30 -0.51 4.01 3.25 3h6sA1 GLY 68 HA3 -1.76 -0.02 0.51 -0.51 4.01 2.23 3h6sA1 PHE 69 H -0.62 0.23 0.08 -0.55 8.34 7.48 3h6sA1 PHE 69 HA -0.17 0.23 0.89 -0.75 4.62 4.82 3h6sA1 PHE 69 HB2 -0.28 -0.00 0.04 -0.04 3.15 2.86 3h6sA1 PHE 69 HB3 -0.22 -0.09 -0.06 -0.04 3.06 2.65 3h6sA1 PHE 69 HD2 -0.18 0.00 -0.05 -0.04 7.28 7.00 3h6sA1 PHE 69 HE2 -0.11 0.05 -0.04 -0.04 7.38 7.24 3h6sA1 PHE 69 HZ -0.08 0.02 -0.03 -0.04 7.32 7.18 3h6sA1 MET 70 H 0.01 0.26 0.08 -0.55 8.47 8.27 3h6sA1 MET 70 HA -0.16 0.11 0.24 -0.75 4.52 3.95 3h6sA1 MET 70 HB2 -0.12 0.03 0.03 -0.04 2.15 2.04 3h6sA1 MET 70 HB3 -0.46 0.05 -0.10 -0.04 2.03 1.48 3h6sA1 MET 70 HG2 -0.02 0.04 -0.06 -0.04 2.63 2.55 3h6sA1 MET 70 HG3 -0.02 0.21 0.09 -0.04 2.56 2.80 3h6sA1 MET 70 HE3 -0.02 0.06 -0.18 -0.04 2.10 1.92 3h6sA1 ALA 71 H -0.23 0.13 -0.22 -0.55 8.40 7.53 3h6sA1 ALA 71 HA -0.69 0.08 0.32 -0.75 4.34 3.29 3h6sA1 ALA 71 HB3 -0.62 0.04 -0.04 -0.04 1.41 0.75 3h6sA1 ARG 72 H -0.20 0.11 -0.33 -0.55 8.46 7.48 3h6sA1 ARG 72 HA -0.11 0.09 0.42 -0.75 4.34 3.99 3h6sA1 ARG 72 HB2 -0.17 -0.06 -0.00 -0.04 1.90 1.63 3h6sA1 ARG 72 HB3 -0.11 0.11 -0.10 -0.04 1.80 1.66 3h6sA1 ARG 72 HG2 -0.12 0.07 0.01 -0.04 1.67 1.58 3h6sA1 ARG 72 HG3 -0.18 -0.17 -0.03 -0.04 1.67 1.25 3h6sA1 ARG 72 HD2 0.02 -0.09 -0.15 -0.04 3.22 2.96 3h6sA1 ARG 72 HD3 -0.08 0.29 0.06 -0.04 3.22 3.44 3h6sA1 ALA 73 H -0.21 0.40 -0.27 -0.55 8.40 7.77 3h6sA1 ALA 73 HA 0.08 0.05 0.49 -0.75 4.34 4.21 3h6sA1 ALA 73 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 3h6sA1 PHE 74 H -0.46 0.55 -0.11 -0.55 8.34 7.77 3h6sA1 PHE 74 HA 0.07 0.02 0.32 -0.75 4.62 4.27 3h6sA1 PHE 74 HB2 -0.17 0.12 0.02 -0.04 3.15 3.08 3h6sA1 PHE 74 HB3 0.17 0.03 -0.08 -0.04 3.06 3.14 3h6sA1 PHE 74 HD2 -0.13 -0.03 -0.16 -0.04 7.28 6.92 3h6sA1 PHE 74 HE2 0.00 0.06 -0.20 -0.04 7.38 7.20 3h6sA1 PHE 74 HZ 0.03 0.01 -0.09 -0.04 7.32 7.23 3h6sA1 GLN 75 H 0.06 0.35 -0.36 -0.55 8.47 7.98 3h6sA1 GLN 75 HA 0.21 0.02 0.40 -0.75 4.36 4.23 3h6sA1 GLN 75 HB2 0.21 0.01 0.06 -0.04 2.15 2.38 3h6sA1 GLN 75 HB3 0.06 0.13 0.13 -0.04 2.02 2.30 3h6sA1 GLN 75 HG2 0.08 0.03 -0.01 -0.04 2.40 2.45 3h6sA1 GLN 75 HG3 0.07 -0.01 -0.14 -0.04 2.39 2.27 3h6sA1 GLN 75 HE21 0.03 0.01 -0.01 -0.04 6.97 6.97 3h6sA1 GLN 75 HE22 0.03 0.02 -0.02 -0.04 7.69 7.69 3h6sA1 TYR 76 H 0.16 0.58 -0.12 -0.55 8.29 8.36 3h6sA1 TYR 76 HA -0.01 0.02 0.46 -0.75 4.56 4.28 3h6sA1 TYR 76 HB2 -0.01 -0.05 0.13 -0.04 3.06 3.09 3h6sA1 TYR 76 HB3 0.01 0.10 0.18 -0.04 2.98 3.23 3h6sA1 TYR 76 HD2 -0.02 0.01 -0.10 -0.04 7.15 6.99 3h6sA1 TYR 76 HE2 -0.09 -0.01 -0.08 -0.04 6.85 6.63 3h6sA1 VAL 77 H 0.15 0.47 -0.27 -0.55 8.24 8.04 3h6sA1 VAL 77 HA -0.27 0.09 0.34 -0.75 4.13 3.54 3h6sA1 VAL 77 HB 0.13 0.09 0.08 -0.04 2.12 2.38 3h6sA1 VAL 77 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.70 3h6sA1 VAL 77 HG23 0.19 0.04 -0.13 -0.04 0.95 1.01 3h6sA1 LYS 78 H 0.03 0.42 -0.23 -0.55 8.42 8.10 3h6sA1 LYS 78 HA -0.02 0.23 0.47 -0.75 4.32 4.25 3h6sA1 LYS 78 HB2 0.06 -0.11 -0.02 -0.04 1.87 1.77 3h6sA1 LYS 78 HB3 0.05 0.07 0.17 -0.04 1.79 2.03 3h6sA1 LYS 78 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.36 3h6sA1 LYS 78 HG3 0.00 -0.14 -0.19 -0.04 1.46 1.09 3h6sA1 LYS 78 HD2 0.01 -0.07 -0.15 -0.04 1.69 1.45 3h6sA1 LYS 78 HD3 0.02 0.02 -0.05 -0.04 1.68 1.62 3h6sA1 LYS 78 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.85 3h6sA1 LYS 78 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 3h6sA1 GLU 79 H -0.07 0.63 -0.02 -0.55 8.60 8.60 3h6sA1 GLU 79 HA -0.06 0.03 0.31 -0.75 4.29 3.82 3h6sA1 GLU 79 HB2 -0.07 0.02 0.06 -0.04 2.09 2.06 3h6sA1 GLU 79 HB3 -0.05 -0.06 0.02 -0.04 1.99 1.87 3h6sA1 GLU 79 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 3h6sA1 GLU 79 HG3 0.00 0.09 0.06 -0.04 2.34 2.46 3h6sA1 ASN 80 H -0.36 0.55 -0.22 -0.55 8.53 7.95 3h6sA1 ASN 80 HA -0.26 0.03 0.65 -0.75 4.76 4.42 3h6sA1 ASN 80 HB2 -1.32 -0.02 0.09 -0.04 2.88 1.59 3h6sA1 ASN 80 HB3 -0.81 0.06 0.12 -0.04 2.79 2.12 3h6sA1 ASN 80 HD21 -3.15 -0.21 -0.13 -0.04 7.03 3.49 3h6sA1 ASN 80 HD22 -0.91 0.77 0.06 -0.04 7.74 7.63 3h6sA1 GLY 81 H -0.16 0.45 -0.18 -0.55 8.43 8.00 3h6sA1 GLY 81 HA2 -0.04 0.04 0.36 -0.51 4.01 3.86 3h6sA1 GLY 81 HA3 -0.02 0.02 0.52 -0.51 4.01 4.01 3h6sA1 GLY 82 H -0.21 0.21 -0.13 -0.55 8.43 7.75 3h6sA1 GLY 82 HA2 0.01 0.19 0.50 -0.51 4.01 4.19 3h6sA1 GLY 82 HA3 0.10 0.05 0.50 -0.51 4.01 4.16 3h6sA1 LEU 83 H 0.13 0.33 0.27 -0.55 8.37 8.56 3h6sA1 LEU 83 HA 0.16 0.07 0.71 -0.75 4.35 4.53 3h6sA1 LEU 83 HB2 0.09 0.05 -0.33 -0.04 1.64 1.40 3h6sA1 LEU 83 HB3 0.08 -0.02 -0.12 -0.04 1.64 1.55 3h6sA1 LEU 83 HG 0.06 0.11 -0.22 -0.04 1.64 1.56 3h6sA1 LEU 83 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.94 3h6sA1 LEU 83 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.70 3h6sA1 ASP 84 H 0.29 0.09 0.10 -0.55 8.40 8.33 3h6sA1 ASP 84 HA 0.16 0.22 0.25 -0.75 4.63 4.50 3h6sA1 ASP 84 HB2 0.31 -0.07 0.05 -0.04 2.71 2.95 3h6sA1 ASP 84 HB3 0.20 0.10 -0.03 -0.04 2.70 2.93 3h6sA1 SER 85 H 0.08 0.34 0.20 -0.55 8.46 8.54 3h6sA1 SER 85 HA 0.05 0.17 0.60 -0.75 4.49 4.55 3h6sA1 SER 85 HB2 0.04 0.03 0.19 -0.04 3.95 4.17 3h6sA1 SER 85 HB3 0.05 0.17 0.16 -0.04 3.93 4.27 3h6sA1 GLU 86 H 0.03 0.83 0.21 -0.55 8.60 9.12 3h6sA1 GLU 86 HA 0.03 0.01 0.19 -0.75 4.29 3.77 3h6sA1 GLU 86 HB2 0.00 0.05 -0.34 -0.04 2.09 1.77 3h6sA1 GLU 86 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 3h6sA1 GLU 86 HG2 0.03 0.03 -0.06 -0.04 2.34 2.30 3h6sA1 GLU 86 HG3 0.05 -0.01 -0.14 -0.04 2.34 2.21 3h6sA1 GLU 87 H 0.05 0.11 -0.18 -0.55 8.60 8.03 3h6sA1 GLU 87 HA 0.05 0.08 0.16 -0.75 4.29 3.82 3h6sA1 GLU 87 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 3h6sA1 GLU 87 HB3 0.04 -0.02 0.08 -0.04 1.99 2.05 3h6sA1 GLU 87 HG2 0.03 0.04 -0.21 -0.04 2.34 2.16 3h6sA1 GLU 87 HG3 0.03 0.00 0.00 -0.04 2.34 2.34 3h6sA1 SER 88 H 0.07 0.02 -0.30 -0.55 8.46 7.70 3h6sA1 SER 88 HA 0.03 0.12 0.38 -0.75 4.49 4.27 3h6sA1 SER 88 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 3h6sA1 SER 88 HB3 0.04 -0.02 0.06 -0.04 3.93 3.97 3h6sA1 TYR 89 H 0.16 0.35 -0.60 -0.55 8.29 7.65 3h6sA1 TYR 89 HA 0.03 0.14 0.65 -0.75 4.56 4.62 3h6sA1 TYR 89 HB2 0.05 -0.00 -0.26 -0.04 3.06 2.80 3h6sA1 TYR 89 HB3 0.05 -0.07 0.02 -0.04 2.98 2.94 3h6sA1 TYR 89 HD2 0.08 0.06 -0.18 -0.04 7.15 7.07 3h6sA1 TYR 89 HE2 0.09 -0.04 -0.20 -0.04 6.85 6.66 3h6sA1 PRO 90 HA 0.13 0.02 0.55 -0.51 4.44 4.64 3h6sA1 PRO 90 HB2 0.08 0.02 0.00 -0.04 2.28 2.34 3h6sA1 PRO 90 HB3 0.08 0.09 0.06 -0.04 2.02 2.20 3h6sA1 PRO 90 HG2 0.06 -0.04 -0.02 -0.04 2.03 2.00 3h6sA1 PRO 90 HG3 0.05 0.05 -0.00 -0.04 2.03 2.08 3h6sA1 PRO 90 HD2 0.07 0.08 0.02 -0.04 3.68 3.81 3h6sA1 PRO 90 HD3 0.08 0.28 -0.31 -0.04 3.65 3.66 3h6sA1 TYR 91 H 0.21 0.14 0.18 -0.55 8.29 8.27 3h6sA1 TYR 91 HA 0.00 -0.04 0.74 -0.75 4.56 4.51 3h6sA1 TYR 91 HB2 0.00 -0.04 0.17 -0.04 3.06 3.15 3h6sA1 TYR 91 HB3 0.05 0.09 0.16 -0.04 2.98 3.23 3h6sA1 TYR 91 HD2 -0.00 -0.02 -0.03 -0.04 7.15 7.06 3h6sA1 TYR 91 HE2 0.01 0.06 -0.10 -0.04 6.85 6.78 3h6sA1 VAL 92 H -0.40 0.01 0.19 -0.55 8.24 7.49 3h6sA1 VAL 92 HA -0.18 0.26 0.82 -0.75 4.13 4.28 3h6sA1 VAL 92 HB -0.09 0.03 0.04 -0.04 2.12 2.06 3h6sA1 VAL 92 HG13 -0.01 0.05 -0.26 -0.04 0.97 0.71 3h6sA1 VAL 92 HG23 -0.09 -0.03 -0.10 -0.04 0.95 0.69 3h6sA1 ALA 93 H -1.25 -0.08 0.07 -0.55 8.40 6.60 3h6sA1 ALA 93 HA -0.53 -0.04 0.29 -0.75 4.34 3.31 3h6sA1 ALA 93 HB3 -0.17 0.05 -0.12 -0.04 1.41 1.12 3h6sA1 VAL 94 H -0.17 0.13 -0.24 -0.55 8.24 7.41 3h6sA1 VAL 94 HA -0.04 0.12 0.57 -0.75 4.13 4.03 3h6sA1 VAL 94 HB -0.03 0.03 0.00 -0.04 2.12 2.08 3h6sA1 VAL 94 HG13 -0.05 0.05 -0.13 -0.04 0.97 0.80 3h6sA1 VAL 94 HG23 -0.05 -0.00 -0.24 -0.04 0.95 0.61 3h6sA1 ASP 95 H 0.00 0.13 0.08 -0.55 8.40 8.07 3h6sA1 ASP 95 HA 0.02 0.02 0.48 -0.75 4.63 4.40 3h6sA1 ASP 95 HB2 0.01 0.02 0.15 -0.04 2.71 2.86 3h6sA1 ASP 95 HB3 0.03 0.12 0.04 -0.04 2.70 2.84 3h6sA1 GLU 96 H 0.03 0.16 0.19 -0.55 8.60 8.45 3h6sA1 GLU 96 HA 0.02 0.16 0.61 -0.75 4.29 4.32 3h6sA1 GLU 96 HB2 0.06 0.01 0.00 -0.04 2.09 2.12 3h6sA1 GLU 96 HB3 0.03 -0.05 0.14 -0.04 1.99 2.07 3h6sA1 GLU 96 HG2 0.00 0.10 -0.12 -0.04 2.34 2.28 3h6sA1 GLU 96 HG3 -0.00 0.05 -0.48 -0.04 2.34 1.87 3h6sA1 ILE 97 H 0.03 0.11 0.10 -0.55 8.25 7.94 3h6sA1 ILE 97 HA 0.04 0.08 0.60 -0.75 4.18 4.14 3h6sA1 ILE 97 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 3h6sA1 ILE 97 HG12 0.04 0.22 -0.04 -0.04 1.49 1.67 3h6sA1 ILE 97 HG13 0.04 -0.06 0.12 -0.04 1.21 1.27 3h6sA1 ILE 97 HG23 0.02 0.02 -0.07 -0.04 0.93 0.85 3h6sA1 ILE 97 HD13 0.02 -0.01 0.02 -0.04 0.88 0.87 3h6sA1 CYS 98 H 0.07 0.12 0.16 -0.55 8.50 8.31 3h6sA1 CYS 98 HA 0.20 -0.04 0.34 -0.75 4.58 4.32 3h6sA1 CYS 98 HB2 0.10 0.10 0.06 -0.04 2.97 3.19 3h6sA1 CYS 98 HB3 0.11 0.02 0.12 -0.04 2.97 3.18 3h6sA1 LYS 99 H 0.33 0.07 0.09 -0.55 8.42 8.35 3h6sA1 LYS 99 HA 0.00 0.23 0.73 -0.75 4.32 4.53 3h6sA1 LYS 99 HB2 -0.58 -0.05 0.03 -0.04 1.87 1.24 3h6sA1 LYS 99 HB3 -0.24 -0.01 0.16 -0.04 1.79 1.66 3h6sA1 LYS 99 HG2 -0.05 0.03 -0.10 -0.04 1.46 1.30 3h6sA1 LYS 99 HG3 -0.02 0.33 -0.42 -0.04 1.46 1.30 3h6sA1 LYS 99 HD2 -0.17 -0.02 -0.00 -0.04 1.69 1.46 3h6sA1 LYS 99 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.49 3h6sA1 LYS 99 HE2 -0.34 -0.04 -0.05 -0.04 2.99 2.53 3h6sA1 LYS 99 HE3 -0.10 -0.03 -0.03 -0.04 2.99 2.79 3h6sA1 TYR 100 H 0.36 0.03 -0.03 -0.55 8.29 8.10 3h6sA1 TYR 100 HA 0.30 -0.02 0.48 -0.75 4.56 4.57 3h6sA1 TYR 100 HB2 0.28 -0.03 0.07 -0.04 3.06 3.34 3h6sA1 TYR 100 HB3 0.17 0.04 0.03 -0.04 2.98 3.17 3h6sA1 TYR 100 HD2 0.15 -0.07 -0.11 -0.04 7.15 7.07 3h6sA1 TYR 100 HE2 0.06 -0.04 -0.23 -0.04 6.85 6.60 3h6sA1 ARG 101 H -0.41 0.14 0.08 -0.55 8.46 7.72 3h6sA1 ARG 101 HA -0.34 0.24 0.79 -0.75 4.34 4.28 3h6sA1 ARG 101 HB2 -0.16 -0.00 0.11 -0.04 1.90 1.80 3h6sA1 ARG 101 HB3 -0.16 -0.10 0.03 -0.04 1.80 1.53 3h6sA1 ARG 101 HG2 -0.11 0.01 -0.00 -0.04 1.67 1.53 3h6sA1 ARG 101 HG3 -0.12 0.18 -0.44 -0.04 1.67 1.25 3h6sA1 ARG 101 HD2 -0.10 0.02 -0.01 -0.04 3.22 3.09 3h6sA1 ARG 101 HD3 -0.08 -0.05 -0.02 -0.04 3.22 3.04 3h6sA1 PRO 102 HA -0.13 0.12 0.40 -0.51 4.44 4.32 3h6sA1 PRO 102 HB2 -0.05 0.00 0.01 -0.04 2.28 2.20 3h6sA1 PRO 102 HB3 0.03 0.12 0.04 -0.04 2.02 2.18 3h6sA1 PRO 102 HG2 -0.02 0.06 0.06 -0.04 2.03 2.09 3h6sA1 PRO 102 HG3 0.05 0.12 0.03 -0.04 2.03 2.19 3h6sA1 PRO 102 HD2 -0.16 0.07 0.20 -0.04 3.68 3.74 3h6sA1 PRO 102 HD3 -0.30 0.27 0.09 -0.04 3.65 3.68 3h6sA1 GLU 103 H -0.12 0.11 -0.18 -0.55 8.60 7.87 3h6sA1 GLU 103 HA -0.03 0.11 0.35 -0.75 4.29 3.96 3h6sA1 GLU 103 HB2 -0.03 0.03 0.07 -0.04 2.09 2.13 3h6sA1 GLU 103 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.98 3h6sA1 GLU 103 HG2 -0.06 0.03 -0.22 -0.04 2.34 2.06 3h6sA1 GLU 103 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.22 3h6sA1 ASN 104 H -0.12 0.32 -0.72 -0.55 8.53 7.46 3h6sA1 ASN 104 HA -0.00 0.24 0.87 -0.75 4.76 5.11 3h6sA1 ASN 104 HB2 -0.04 0.06 0.04 -0.04 2.88 2.90 3h6sA1 ASN 104 HB3 0.02 -0.16 0.12 -0.04 2.79 2.73 3h6sA1 ASN 104 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.94 3h6sA1 ASN 104 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.67 3h6sA1 SER 105 H -0.01 0.41 -0.17 -0.55 8.46 8.14 3h6sA1 SER 105 HA 0.17 -0.12 0.00 -0.75 4.49 3.79 3h6sA1 SER 105 HB2 0.30 -0.09 -0.01 -0.04 3.95 4.11 3h6sA1 SER 105 HB3 0.10 0.21 0.15 -0.04 3.93 4.35 3h6sA1 VAL 106 H 0.09 0.47 0.34 -0.55 8.24 8.59 3h6sA1 VAL 106 HA 0.04 0.29 0.95 -0.75 4.13 4.66 3h6sA1 VAL 106 HB 0.03 -0.00 0.17 -0.04 2.12 2.28 3h6sA1 VAL 106 HG13 0.04 0.05 -0.11 -0.04 0.97 0.91 3h6sA1 VAL 106 HG23 0.05 -0.03 -0.13 -0.04 0.95 0.80 3h6sA1 ALA 107 H 0.07 0.18 0.23 -0.55 8.40 8.33 3h6sA1 ALA 107 HA 0.03 0.21 0.73 -0.75 4.34 4.55 3h6sA1 ALA 107 HB3 0.04 0.00 -0.13 -0.04 1.41 1.29 3h6sA1 GLN 108 H 0.02 0.35 0.17 -0.55 8.47 8.47 3h6sA1 GLN 108 HA 0.02 0.05 0.57 -0.75 4.36 4.24 3h6sA1 GLN 108 HB2 0.01 -0.01 -0.10 -0.04 2.15 2.00 3h6sA1 GLN 108 HB3 0.00 0.06 -0.05 -0.04 2.02 1.99 3h6sA1 GLN 108 HG2 0.02 0.15 -0.13 -0.04 2.40 2.40 3h6sA1 GLN 108 HG3 0.03 -0.12 -0.56 -0.04 2.39 1.70 3h6sA1 GLN 108 HE21 0.01 -0.12 0.01 -0.04 6.97 6.83 3h6sA1 GLN 108 HE22 0.01 0.53 0.10 -0.04 7.69 8.29 3h6sA1 ASP 109 H 0.01 0.32 0.07 -0.55 8.40 8.25 3h6sA1 ASP 109 HA -0.00 0.22 0.49 -0.75 4.63 4.59 3h6sA1 ASP 109 HB2 -0.01 0.14 0.16 -0.04 2.71 2.97 3h6sA1 ASP 109 HB3 0.00 0.03 -0.07 -0.04 2.70 2.63 3h6sA1 THR 110 H -0.01 0.67 0.23 -0.55 8.28 8.62 3h6sA1 THR 110 HA -0.01 0.20 0.82 -0.75 4.39 4.65 3h6sA1 THR 110 HB -0.03 -0.01 0.15 -0.04 4.32 4.39 3h6sA1 THR 110 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 3h6sA1 GLY 111 H 0.04 0.17 -0.13 -0.55 8.43 7.97 3h6sA1 GLY 111 HA2 0.13 0.03 0.18 -0.51 4.01 3.85 3h6sA1 GLY 111 HA3 -0.10 0.21 0.88 -0.51 4.01 4.49 3h6sA1 PHE 112 H -0.70 0.32 0.21 -0.55 8.34 7.61 3h6sA1 PHE 112 HA -0.20 0.04 0.90 -0.75 4.62 4.60 3h6sA1 PHE 112 HB2 -0.09 0.13 0.06 -0.04 3.15 3.20 3h6sA1 PHE 112 HB3 -0.03 -0.03 -0.15 -0.04 3.06 2.81 3h6sA1 PHE 112 HD2 0.07 -0.01 -0.39 -0.04 7.28 6.91 3h6sA1 PHE 112 HE2 0.01 0.01 -0.11 -0.04 7.38 7.26 3h6sA1 PHE 112 HZ -0.02 0.02 -0.09 -0.04 7.32 7.19 3h6sA1 THR 113 H -0.28 0.69 0.35 -0.55 8.28 8.49 3h6sA1 THR 113 HA -0.25 0.20 0.97 -0.75 4.39 4.55 3h6sA1 THR 113 HB -1.54 -0.00 -0.04 -0.04 4.32 2.70 3h6sA1 THR 113 HG23 -0.17 0.02 -0.17 -0.04 1.22 0.86 3h6sA1 VAL 114 H -0.08 0.20 0.17 -0.55 8.24 7.98 3h6sA1 VAL 114 HA 0.07 0.18 0.86 -0.75 4.13 4.49 3h6sA1 VAL 114 HB 0.02 -0.04 0.10 -0.04 2.12 2.17 3h6sA1 VAL 114 HG13 0.04 0.04 -0.10 -0.04 0.97 0.91 3h6sA1 VAL 114 HG23 0.22 -0.01 -0.13 -0.04 0.95 0.98 3h6sA1 VAL 115 H 0.07 0.61 0.16 -0.55 8.24 8.53 3h6sA1 VAL 115 HA 0.09 0.06 0.62 -0.75 4.13 4.15 3h6sA1 VAL 115 HB 0.06 -0.03 0.06 -0.04 2.12 2.17 3h6sA1 VAL 115 HG13 0.05 0.03 -0.13 -0.04 0.97 0.88 3h6sA1 VAL 115 HG23 0.19 0.00 -0.14 -0.04 0.95 0.97 3h6sA1 ALA 116 H 0.05 0.07 0.11 -0.55 8.40 8.09 3h6sA1 ALA 116 HA 0.03 0.10 0.52 -0.75 4.34 4.24 3h6sA1 ALA 116 HB3 0.03 -0.02 0.11 -0.04 1.41 1.50 3h6sA1 PRO 117 HA 0.01 0.17 0.52 -0.51 4.44 4.63 3h6sA1 PRO 117 HB2 0.01 -0.06 0.08 -0.04 2.28 2.27 3h6sA1 PRO 117 HB3 0.01 0.14 0.18 -0.04 2.02 2.31 3h6sA1 PRO 117 HG2 0.01 -0.01 0.13 -0.04 2.03 2.12 3h6sA1 PRO 117 HG3 0.01 0.10 0.17 -0.04 2.03 2.28 3h6sA1 PRO 117 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 3h6sA1 PRO 117 HD3 0.02 0.14 0.31 -0.04 3.65 4.08 3h6sA1 GLY 118 H 0.01 0.53 0.11 -0.55 8.43 8.53 3h6sA1 GLY 118 HA2 0.02 -0.11 0.09 -0.51 4.01 3.50 3h6sA1 GLY 118 HA3 0.03 0.10 0.43 -0.51 4.01 4.07 3h6sA1 LYS 119 H 0.03 0.55 -0.33 -0.55 8.42 8.12 3h6sA1 LYS 119 HA 0.06 0.22 0.82 -0.75 4.32 4.66 3h6sA1 LYS 119 HB2 0.05 0.03 0.12 -0.04 1.87 2.03 3h6sA1 LYS 119 HB3 0.05 -0.16 0.02 -0.04 1.79 1.65 3h6sA1 LYS 119 HG2 0.03 0.23 -0.42 -0.04 1.46 1.27 3h6sA1 LYS 119 HG3 0.04 -0.03 -0.09 -0.04 1.46 1.34 3h6sA1 LYS 119 HD2 0.04 0.03 -0.30 -0.04 1.69 1.41 3h6sA1 LYS 119 HD3 0.03 0.08 -0.11 -0.04 1.68 1.64 3h6sA1 LYS 119 HE2 0.03 0.04 -0.03 -0.04 2.99 2.98 3h6sA1 LYS 119 HE3 0.04 -0.14 -0.02 -0.04 2.99 2.83 3h6sA1 GLU 120 H 0.11 0.28 0.23 -0.55 8.60 8.67 3h6sA1 GLU 120 HA 0.26 0.10 0.46 -0.75 4.29 4.35 3h6sA1 GLU 120 HB2 0.17 0.04 0.18 -0.04 2.09 2.44 3h6sA1 GLU 120 HB3 0.37 0.04 0.08 -0.04 1.99 2.44 3h6sA1 GLU 120 HG2 0.32 0.06 0.02 -0.04 2.34 2.69 3h6sA1 GLU 120 HG3 0.18 0.11 0.09 -0.04 2.34 2.69 3h6sA1 LYS 121 H 0.09 0.10 -0.10 -0.55 8.42 7.96 3h6sA1 LYS 121 HA 0.06 0.15 0.47 -0.75 4.32 4.24 3h6sA1 LYS 121 HB2 0.04 -0.02 0.08 -0.04 1.87 1.94 3h6sA1 LYS 121 HB3 0.03 0.10 0.04 -0.04 1.79 1.92 3h6sA1 LYS 121 HG2 0.00 0.10 0.02 -0.04 1.46 1.54 3h6sA1 LYS 121 HG3 0.04 -0.15 0.04 -0.04 1.46 1.35 3h6sA1 LYS 121 HD2 0.03 -0.04 0.03 -0.04 1.69 1.67 3h6sA1 LYS 121 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 3h6sA1 LYS 121 HE2 0.00 0.05 0.01 -0.04 2.99 3.00 3h6sA1 LYS 121 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 3h6sA1 ALA 122 H 0.07 0.06 -0.25 -0.55 8.40 7.74 3h6sA1 ALA 122 HA 0.07 0.11 0.35 -0.75 4.34 4.12 3h6sA1 ALA 122 HB3 0.06 0.05 0.10 -0.04 1.41 1.58 3h6sA1 LEU 123 H 0.11 0.40 -0.22 -0.55 8.37 8.11 3h6sA1 LEU 123 HA 0.05 0.06 0.48 -0.75 4.35 4.19 3h6sA1 LEU 123 HB2 -0.10 0.02 0.07 -0.04 1.64 1.58 3h6sA1 LEU 123 HB3 -0.06 0.00 0.12 -0.04 1.64 1.66 3h6sA1 LEU 123 HG -0.33 -0.00 -0.19 -0.04 1.64 1.08 3h6sA1 LEU 123 HD13 -0.11 0.00 0.02 -0.04 0.93 0.80 3h6sA1 LEU 123 HD23 -1.13 -0.01 -0.14 -0.04 0.89 -0.42 3h6sA1 MET 124 H 0.27 0.49 -0.18 -0.55 8.47 8.51 3h6sA1 MET 124 HA 0.35 -0.01 0.24 -0.75 4.52 4.35 3h6sA1 MET 124 HB2 -0.04 -0.04 0.10 -0.04 2.15 2.13 3h6sA1 MET 124 HB3 -0.01 0.08 0.16 -0.04 2.03 2.22 3h6sA1 MET 124 HG2 -0.25 0.04 -0.14 -0.04 2.63 2.24 3h6sA1 MET 124 HG3 -1.45 -0.04 -0.03 -0.04 2.56 1.01 3h6sA1 MET 124 HE3 -0.23 0.03 -0.08 -0.04 2.10 1.78 3h6sA1 LYS 125 H 0.11 0.40 -0.30 -0.55 8.42 8.07 3h6sA1 LYS 125 HA 0.10 0.05 0.31 -0.75 4.32 4.03 3h6sA1 LYS 125 HB2 0.07 0.04 0.10 -0.04 1.87 2.04 3h6sA1 LYS 125 HB3 0.08 0.08 0.08 -0.04 1.79 1.99 3h6sA1 LYS 125 HG2 0.07 0.00 0.02 -0.04 1.46 1.52 3h6sA1 LYS 125 HG3 0.06 -0.02 -0.01 -0.04 1.46 1.44 3h6sA1 LYS 125 HD2 0.07 0.03 -0.20 -0.04 1.69 1.55 3h6sA1 LYS 125 HD3 0.06 0.00 -0.07 -0.04 1.68 1.63 3h6sA1 LYS 125 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 3h6sA1 LYS 125 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.95 3h6sA1 ALA 126 H 0.10 0.52 -0.16 -0.55 8.40 8.32 3h6sA1 ALA 126 HA -0.01 0.02 0.49 -0.75 4.34 4.09 3h6sA1 ALA 126 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 3h6sA1 VAL 127 H 0.21 0.64 -0.07 -0.55 8.24 8.47 3h6sA1 VAL 127 HA 0.20 0.22 0.23 -0.75 4.13 4.03 3h6sA1 VAL 127 HB 0.32 0.03 -0.06 -0.04 2.12 2.37 3h6sA1 VAL 127 HG13 0.28 0.00 -0.03 -0.04 0.97 1.18 3h6sA1 VAL 127 HG23 0.53 -0.02 -0.27 -0.04 0.95 1.15 3h6sA1 ALA 128 H 0.30 0.54 -0.28 -0.55 8.40 8.40 3h6sA1 ALA 128 HA 0.20 -0.02 0.23 -0.75 4.34 4.00 3h6sA1 ALA 128 HB3 0.21 -0.01 0.06 -0.04 1.41 1.63 3h6sA1 THR 129 H 0.15 0.43 -0.15 -0.55 8.28 8.17 3h6sA1 THR 129 HA 0.17 0.21 0.94 -0.75 4.39 4.96 3h6sA1 THR 129 HB 0.06 -0.07 0.06 -0.04 4.32 4.34 3h6sA1 THR 129 HG23 0.09 -0.02 -0.05 -0.04 1.22 1.20 3h6sA1 VAL 130 H -0.01 0.55 0.07 -0.55 8.24 8.31 3h6sA1 VAL 130 HA -0.14 0.13 0.86 -0.75 4.13 4.23 3h6sA1 VAL 130 HB -0.45 0.13 0.09 -0.04 2.12 1.86 3h6sA1 VAL 130 HG13 -0.60 -0.03 -0.17 -0.04 0.97 0.13 3h6sA1 VAL 130 HG23 -0.36 -0.04 -0.09 -0.04 0.95 0.43 3h6sA1 GLY 131 H -0.20 0.29 0.11 -0.55 8.43 8.08 3h6sA1 GLY 131 HA2 -2.85 -0.00 0.27 -0.51 4.01 0.92 3h6sA1 GLY 131 HA3 -0.99 0.18 0.72 -0.51 4.01 3.41 3h6sA1 PRO 132 HA 0.05 0.24 0.59 -0.51 4.44 4.81 3h6sA1 PRO 132 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.26 3h6sA1 PRO 132 HB3 0.06 -0.05 -0.09 -0.04 2.02 1.91 3h6sA1 PRO 132 HG2 0.05 0.11 -0.00 -0.04 2.03 2.15 3h6sA1 PRO 132 HG3 0.07 -0.09 0.09 -0.04 2.03 2.06 3h6sA1 PRO 132 HD2 -0.24 0.14 0.20 -0.04 3.68 3.74 3h6sA1 PRO 132 HD3 -1.19 0.10 0.23 -0.04 3.65 2.74 3h6sA1 ILE 133 H 0.05 0.48 0.37 -0.55 8.25 8.60 3h6sA1 ILE 133 HA 0.05 0.23 1.02 -0.75 4.18 4.73 3h6sA1 ILE 133 HB 0.00 -0.12 0.11 -0.04 1.89 1.84 3h6sA1 ILE 133 HG12 0.01 0.18 -0.11 -0.04 1.49 1.52 3h6sA1 ILE 133 HG13 0.02 -0.12 -0.13 -0.04 1.21 0.94 3h6sA1 ILE 133 HG23 0.09 0.03 -0.11 -0.04 0.93 0.90 3h6sA1 ILE 133 HD13 -0.19 0.03 -0.24 -0.04 0.88 0.43 3h6sA1 SER 134 H 0.16 0.42 0.36 -0.55 8.46 8.85 3h6sA1 SER 134 HA 0.04 0.18 0.84 -0.75 4.49 4.80 3h6sA1 SER 134 HB2 0.28 0.08 0.18 -0.04 3.95 4.45 3h6sA1 SER 134 HB3 0.09 -0.10 0.01 -0.04 3.93 3.90 3h6sA1 VAL 135 H -0.05 0.58 0.41 -0.55 8.24 8.62 3h6sA1 VAL 135 HA -0.03 0.19 0.74 -0.75 4.13 4.27 3h6sA1 VAL 135 HB -0.13 0.19 0.12 -0.04 2.12 2.26 3h6sA1 VAL 135 HG13 -0.15 -0.02 -0.15 -0.04 0.97 0.61 3h6sA1 VAL 135 HG23 -0.14 -0.04 -0.22 -0.04 0.95 0.50 3h6sA1 ALA 136 H -0.06 0.21 0.08 -0.55 8.40 8.08 3h6sA1 ALA 136 HA -0.09 0.24 0.86 -0.75 4.34 4.60 3h6sA1 ALA 136 HB3 -0.02 -0.02 -0.06 -0.04 1.41 1.27 3h6sA1 MET 137 H -0.09 0.36 0.29 -0.55 8.47 8.48 3h6sA1 MET 137 HA -0.11 0.39 0.83 -0.75 4.52 4.88 3h6sA1 MET 137 HB2 -0.20 0.03 -0.09 -0.04 2.15 1.84 3h6sA1 MET 137 HB3 -0.18 0.00 -0.46 -0.04 2.03 1.36 3h6sA1 MET 137 HG2 -0.23 0.11 -0.18 -0.04 2.63 2.29 3h6sA1 MET 137 HG3 -0.23 -0.17 -0.51 -0.04 2.56 1.62 3h6sA1 MET 137 HE3 -0.90 0.02 -0.24 -0.04 2.10 0.93 3h6sA1 ASP 138 H -0.12 0.59 0.25 -0.55 8.40 8.58 3h6sA1 ASP 138 HA -0.04 -0.02 0.95 -0.75 4.63 4.76 3h6sA1 ASP 138 HB2 -0.02 0.22 0.16 -0.04 2.71 3.02 3h6sA1 ASP 138 HB3 -0.05 -0.01 0.35 -0.04 2.70 2.95 3h6sA1 ALA 139 H -0.05 0.17 0.11 -0.55 8.40 8.09 3h6sA1 ALA 139 HA -0.37 0.20 0.80 -0.75 4.34 4.21 3h6sA1 ALA 139 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.38 3h6sA1 GLY 140 H -0.02 0.07 -0.17 -0.55 8.43 7.75 3h6sA1 GLY 140 HA2 -0.03 0.17 0.27 -0.51 4.01 3.91 3h6sA1 GLY 140 HA3 -0.15 0.04 0.35 -0.51 4.01 3.74 3h6sA1 HIS 141 H 0.21 0.51 -0.11 -0.55 8.41 8.48 3h6sA1 HIS 141 HA 0.12 0.19 0.75 -0.75 4.63 4.93 3h6sA1 HIS 141 HB2 0.26 -0.06 -0.06 -0.04 3.26 3.36 3h6sA1 HIS 141 HB3 0.18 -0.06 0.02 -0.04 3.20 3.30 3h6sA1 HIS 141 HD2 0.06 0.01 -0.39 -0.04 6.97 6.61 3h6sA1 HIS 141 HE1 0.03 0.10 -0.08 -0.04 7.75 7.76 3h6sA1 SER 142 H 0.23 0.24 0.13 -0.55 8.46 8.51 3h6sA1 SER 142 HA 0.19 0.10 0.40 -0.75 4.49 4.42 3h6sA1 SER 142 HB2 0.28 0.01 0.06 -0.04 3.95 4.26 3h6sA1 SER 142 HB3 0.46 0.09 0.07 -0.04 3.93 4.50 3h6sA1 SER 143 H 0.33 0.04 -0.28 -0.55 8.46 8.01 3h6sA1 SER 143 HA 0.33 0.11 0.20 -0.75 4.49 4.38 3h6sA1 SER 143 HB2 0.43 0.08 0.01 -0.04 3.95 4.43 3h6sA1 SER 143 HB3 0.25 0.02 0.07 -0.04 3.93 4.23 3h6sA1 PHE 144 H 0.48 0.21 -0.38 -0.55 8.34 8.10 3h6sA1 PHE 144 HA -0.04 0.12 0.57 -0.75 4.62 4.52 3h6sA1 PHE 144 HB2 -0.11 -0.08 -0.01 -0.04 3.15 2.91 3h6sA1 PHE 144 HB3 0.13 0.12 0.08 -0.04 3.06 3.35 3h6sA1 PHE 144 HD2 -0.49 0.04 -0.10 -0.04 7.28 6.69 3h6sA1 PHE 144 HE2 -0.47 -0.02 -0.12 -0.04 7.38 6.72 3h6sA1 PHE 144 HZ -0.38 -0.01 -0.15 -0.04 7.32 6.74 3h6sA1 GLN 145 H 0.21 0.37 0.04 -0.55 8.47 8.55 3h6sA1 GLN 145 HA 0.12 0.03 0.32 -0.75 4.36 4.08 3h6sA1 GLN 145 HB2 -0.56 -0.05 0.16 -0.04 2.15 1.65 3h6sA1 GLN 145 HB3 -0.76 0.01 0.08 -0.04 2.02 1.31 3h6sA1 GLN 145 HG2 0.11 0.10 0.03 -0.04 2.40 2.60 3h6sA1 GLN 145 HG3 -0.08 -0.09 -0.14 -0.04 2.39 2.04 3h6sA1 GLN 145 HE21 -0.09 -0.04 -0.06 -0.04 6.97 6.73 3h6sA1 GLN 145 HE22 0.12 0.26 0.01 -0.04 7.69 8.04 3h6sA1 PHE 146 H 0.05 0.58 -0.27 -0.55 8.34 8.14 3h6sA1 PHE 146 HA 0.14 0.19 0.65 -0.75 4.62 4.84 3h6sA1 PHE 146 HB2 0.10 0.01 -0.01 -0.04 3.15 3.21 3h6sA1 PHE 146 HB3 0.05 -0.02 0.10 -0.04 3.06 3.14 3h6sA1 PHE 146 HD2 0.09 0.02 -0.03 -0.04 7.28 7.32 3h6sA1 PHE 146 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.32 3h6sA1 PHE 146 HZ 0.00 -0.00 -0.04 -0.04 7.32 7.24 3h6sA1 TYR 147 H 0.22 0.30 -0.53 -0.55 8.29 7.72 3h6sA1 TYR 147 HA 0.01 0.00 0.54 -0.75 4.56 4.36 3h6sA1 TYR 147 HB2 -0.17 -0.02 0.21 -0.04 3.06 3.05 3h6sA1 TYR 147 HB3 -0.52 0.07 0.07 -0.04 2.98 2.56 3h6sA1 TYR 147 HD2 -0.63 -0.00 -0.10 -0.04 7.15 6.37 3h6sA1 TYR 147 HE2 -0.10 0.13 -0.16 -0.04 6.85 6.68 3h6sA1 LYS 148 H -0.68 -0.01 0.24 -0.55 8.42 7.43 3h6sA1 LYS 148 HA -0.64 0.24 1.00 -0.75 4.32 4.17 3h6sA1 LYS 148 HB2 -0.23 0.04 0.05 -0.04 1.87 1.69 3h6sA1 LYS 148 HB3 -0.29 -0.05 0.01 -0.04 1.79 1.42 3h6sA1 LYS 148 HG2 -0.19 0.08 -0.01 -0.04 1.46 1.30 3h6sA1 LYS 148 HG3 -0.14 -0.07 -0.00 -0.04 1.46 1.21 3h6sA1 LYS 148 HD2 -0.22 -0.09 -0.08 -0.04 1.69 1.26 3h6sA1 LYS 148 HD3 -0.27 0.22 0.12 -0.04 1.68 1.70 3h6sA1 LYS 148 HE2 -0.10 0.04 0.04 -0.04 2.99 2.93 3h6sA1 LYS 148 HE3 -0.10 -0.07 0.01 -0.04 2.99 2.78 3h6sA1 SER 149 H -0.72 0.23 0.24 -0.55 8.46 7.66 3h6sA1 SER 149 HA -0.36 0.11 0.54 -0.75 4.49 4.02 3h6sA1 SER 149 HB2 -0.12 -0.09 0.11 -0.04 3.95 3.80 3h6sA1 SER 149 HB3 -0.21 0.16 -0.18 -0.04 3.93 3.66 3h6sA1 GLY 150 H -0.02 0.11 0.12 -0.55 8.43 8.09 3h6sA1 GLY 150 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 3h6sA1 GLY 150 HA3 0.06 0.18 0.64 -0.51 4.01 4.38 3h6sA1 ILE 151 H 0.10 0.13 0.10 -0.55 8.25 8.03 3h6sA1 ILE 151 HA 0.16 0.17 0.59 -0.75 4.18 4.34 3h6sA1 ILE 151 HB 0.11 -0.03 0.11 -0.04 1.89 2.05 3h6sA1 ILE 151 HG12 0.08 0.02 -0.23 -0.04 1.49 1.32 3h6sA1 ILE 151 HG13 0.02 -0.10 -0.14 -0.04 1.21 0.94 3h6sA1 ILE 151 HG23 0.18 0.00 -0.21 -0.04 0.93 0.86 3h6sA1 ILE 151 HD13 0.15 0.02 -0.12 -0.04 0.88 0.89 3h6sA1 TYR 152 H 0.31 0.89 0.39 -0.55 8.29 9.33 3h6sA1 TYR 152 HA 0.25 0.11 0.70 -0.75 4.56 4.86 3h6sA1 TYR 152 HB2 -0.08 0.07 0.05 -0.04 3.06 3.06 3h6sA1 TYR 152 HB3 0.11 -0.04 0.16 -0.04 2.98 3.17 3h6sA1 TYR 152 HD2 0.26 0.01 -0.13 -0.04 7.15 7.25 3h6sA1 TYR 152 HE2 0.14 -0.04 -0.34 -0.04 6.85 6.57 3h6sA1 PHE 153 H -0.15 0.40 0.20 -0.55 8.34 8.23 3h6sA1 PHE 153 HA -0.24 0.09 0.76 -0.75 4.62 4.47 3h6sA1 PHE 153 HB2 -0.15 0.03 -0.14 -0.04 3.15 2.84 3h6sA1 PHE 153 HB3 -0.13 0.02 0.05 -0.04 3.06 2.95 3h6sA1 PHE 153 HD2 -0.29 -0.02 -0.14 -0.04 7.28 6.79 3h6sA1 PHE 153 HE2 -0.18 0.01 -0.05 -0.04 7.38 7.12 3h6sA1 PHE 153 HZ -0.08 0.04 -0.03 -0.04 7.32 7.21 3h6sA1 GLU 154 H -0.29 0.26 0.05 -0.55 8.60 8.08 3h6sA1 GLU 154 HA -0.13 0.21 0.76 -0.75 4.29 4.37 3h6sA1 GLU 154 HB2 -0.20 0.06 -0.06 -0.04 2.09 1.85 3h6sA1 GLU 154 HB3 -0.30 0.02 0.02 -0.04 1.99 1.68 3h6sA1 GLU 154 HG2 -0.50 0.03 -0.11 -0.04 2.34 1.72 3h6sA1 GLU 154 HG3 -0.41 -0.18 -0.17 -0.04 2.34 1.55 3h6sA1 PRO 155 HA 0.03 0.12 0.48 -0.51 4.44 4.56 3h6sA1 PRO 155 HB2 0.08 0.07 -0.04 -0.04 2.28 2.35 3h6sA1 PRO 155 HB3 0.20 0.05 0.09 -0.04 2.02 2.33 3h6sA1 PRO 155 HG2 0.04 -0.01 0.06 -0.04 2.03 2.07 3h6sA1 PRO 155 HG3 0.09 0.09 0.06 -0.04 2.03 2.23 3h6sA1 PRO 155 HD2 0.01 0.07 0.22 -0.04 3.68 3.95 3h6sA1 PRO 155 HD3 0.16 0.20 0.10 -0.04 3.65 4.07 3h6sA1 ASP 156 H -0.09 0.03 -0.24 -0.55 8.40 7.55 3h6sA1 ASP 156 HA -0.00 0.23 0.81 -0.75 4.63 4.91 3h6sA1 ASP 156 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 3h6sA1 ASP 156 HB3 -0.11 -0.05 0.00 -0.04 2.70 2.50 3h6sA1 CYS 157 H -0.23 0.49 -0.27 -0.55 8.50 7.94 3h6sA1 CYS 157 HA -0.16 -0.01 0.38 -0.75 4.58 4.04 3h6sA1 CYS 157 HB2 -0.42 0.17 0.22 -0.04 2.97 2.91 3h6sA1 CYS 157 HB3 -0.51 -0.18 0.06 -0.04 2.97 2.30 3h6sA1 SER 158 H 0.04 0.09 0.25 -0.55 8.46 8.29 3h6sA1 SER 158 HA -0.01 0.21 0.72 -0.75 4.49 4.67 3h6sA1 SER 158 HB2 0.04 0.14 0.13 -0.04 3.95 4.21 3h6sA1 SER 158 HB3 0.03 0.12 0.20 -0.04 3.93 4.24 3h6sA1 SER 159 H -0.00 0.19 0.19 -0.55 8.46 8.29 3h6sA1 SER 159 HA -0.04 0.20 0.82 -0.75 4.49 4.72 3h6sA1 SER 159 HB2 0.00 -0.06 0.24 -0.04 3.95 4.08 3h6sA1 SER 159 HB3 -0.00 0.16 0.11 -0.04 3.93 4.15 3h6sA1 LYS 160 H -0.00 -0.10 -0.08 -0.55 8.42 7.68 3h6sA1 LYS 160 HA 0.00 0.27 0.77 -0.75 4.32 4.61 3h6sA1 LYS 160 HB2 0.01 -0.07 0.02 -0.04 1.87 1.79 3h6sA1 LYS 160 HB3 0.01 0.06 -0.17 -0.04 1.79 1.65 3h6sA1 LYS 160 HG2 0.01 0.07 -0.06 -0.04 1.46 1.44 3h6sA1 LYS 160 HG3 0.01 -0.09 -0.19 -0.04 1.46 1.15 3h6sA1 LYS 160 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3h6sA1 LYS 160 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 3h6sA1 LYS 160 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 3h6sA1 LYS 160 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3h6sA1 ASN 161 H 0.00 -0.01 -0.02 -0.55 8.53 7.96 3h6sA1 ASN 161 HA 0.00 0.19 0.76 -0.75 4.76 4.96 3h6sA1 ASN 161 HB2 0.01 -0.06 0.21 -0.04 2.88 2.99 3h6sA1 ASN 161 HB3 -0.00 0.08 0.07 -0.04 2.79 2.89 3h6sA1 ASN 161 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 3h6sA1 ASN 161 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 3h6sA1 LEU 162 H -0.00 0.32 -0.07 -0.55 8.37 8.07 3h6sA1 LEU 162 HA -0.03 0.09 0.61 -0.75 4.35 4.27 3h6sA1 LEU 162 HB2 -0.01 0.02 -0.16 -0.04 1.64 1.44 3h6sA1 LEU 162 HB3 -0.04 -0.03 -0.38 -0.04 1.64 1.15 3h6sA1 LEU 162 HG -0.01 0.09 -0.49 -0.04 1.64 1.19 3h6sA1 LEU 162 HD13 -0.02 0.06 -0.22 -0.04 0.93 0.72 3h6sA1 LEU 162 HD23 -0.04 0.03 -0.71 -0.04 0.89 0.14 3h6sA1 ASP 163 H -0.02 0.28 0.36 -0.55 8.40 8.48 3h6sA1 ASP 163 HA -0.02 0.32 1.10 -0.75 4.63 5.27 3h6sA1 ASP 163 HB2 -0.00 0.06 0.13 -0.04 2.71 2.86 3h6sA1 ASP 163 HB3 -0.02 0.02 -0.14 -0.04 2.70 2.52 3h6sA1 HIS 164 H 0.02 0.30 0.23 -0.55 8.41 8.42 3h6sA1 HIS 164 HA -0.00 0.20 0.90 -0.75 4.63 4.98 3h6sA1 HIS 164 HB2 0.01 -0.04 -0.18 -0.04 3.26 3.01 3h6sA1 HIS 164 HB3 -0.15 -0.06 -0.00 -0.04 3.20 2.95 3h6sA1 HIS 164 HD2 -0.35 -0.03 -0.17 -0.04 6.97 6.37 3h6sA1 HIS 164 HE1 -0.17 -0.05 -0.03 -0.04 7.75 7.45 3h6sA1 GLY 165 H -0.01 0.20 0.16 -0.55 8.43 8.24 3h6sA1 GLY 165 HA2 -0.16 0.27 1.08 -0.51 4.01 4.69 3h6sA1 GLY 165 HA3 -0.08 -0.04 0.44 -0.51 4.01 3.82 3h6sA1 VAL 166 H -0.24 0.63 0.28 -0.55 8.24 8.36 3h6sA1 VAL 166 HA -0.32 0.14 0.54 -0.75 4.13 3.74 3h6sA1 VAL 166 HB -0.26 0.11 0.13 -0.04 2.12 2.07 3h6sA1 VAL 166 HG13 -0.75 -0.04 -0.28 -0.04 0.97 -0.14 3h6sA1 VAL 166 HG23 -0.20 -0.00 -0.27 -0.04 0.95 0.44 3h6sA1 LEU 167 H -0.13 0.46 0.18 -0.55 8.37 8.34 3h6sA1 LEU 167 HA -0.02 0.31 1.17 -0.75 4.35 5.05 3h6sA1 LEU 167 HB2 -0.02 -0.03 -0.23 -0.04 1.64 1.32 3h6sA1 LEU 167 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.63 3h6sA1 LEU 167 HG 0.06 0.01 -0.45 -0.04 1.64 1.22 3h6sA1 LEU 167 HD13 0.05 0.09 -0.44 -0.04 0.93 0.58 3h6sA1 LEU 167 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 3h6sA1 VAL 168 H 0.01 0.73 0.31 -0.55 8.24 8.75 3h6sA1 VAL 168 HA 0.14 0.17 0.81 -0.75 4.13 4.50 3h6sA1 VAL 168 HB -0.00 0.01 0.23 -0.04 2.12 2.31 3h6sA1 VAL 168 HG13 0.26 -0.02 0.02 -0.04 0.97 1.19 3h6sA1 VAL 168 HG23 -0.17 -0.01 -0.08 -0.04 0.95 0.64 3h6sA1 VAL 169 H 0.24 0.55 0.40 -0.55 8.24 8.88 3h6sA1 VAL 169 HA 0.28 0.21 0.98 -0.75 4.13 4.85 3h6sA1 VAL 169 HB 0.27 -0.12 0.12 -0.04 2.12 2.34 3h6sA1 VAL 169 HG13 0.20 0.04 -0.16 -0.04 0.97 1.02 3h6sA1 VAL 169 HG23 0.28 0.02 -0.17 -0.04 0.95 1.04 3h6sA1 GLY 170 H 0.30 0.30 0.22 -0.55 8.43 8.70 3h6sA1 GLY 170 HA2 0.03 0.07 0.05 -0.51 4.01 3.65 3h6sA1 GLY 170 HA3 0.01 0.19 0.63 -0.51 4.01 4.33 3h6sA1 TYR 171 H -0.34 0.57 0.39 -0.55 8.29 8.37 3h6sA1 TYR 171 HA -0.04 0.05 0.55 -0.75 4.56 4.36 3h6sA1 TYR 171 HB2 -0.46 0.09 0.24 -0.04 3.06 2.89 3h6sA1 TYR 171 HB3 0.04 -0.02 0.16 -0.04 2.98 3.11 3h6sA1 TYR 171 HD2 0.05 0.05 -0.29 -0.04 7.15 6.92 3h6sA1 TYR 171 HE2 0.03 0.15 -0.28 -0.04 6.85 6.70 3h6sA1 GLY 172 H -0.53 0.51 0.34 -0.55 8.43 8.19 3h6sA1 GLY 172 HA2 -0.21 0.25 0.61 -0.51 4.01 4.14 3h6sA1 GLY 172 HA3 -0.59 -0.02 0.42 -0.51 4.01 3.30 3h6sA1 PHE 173 H -0.59 0.31 0.18 -0.55 8.34 7.68 3h6sA1 PHE 173 HA -0.10 0.17 0.79 -0.75 4.62 4.72 3h6sA1 PHE 173 HB2 -0.05 0.24 -0.13 -0.04 3.15 3.17 3h6sA1 PHE 173 HB3 -0.13 0.07 -0.34 -0.04 3.06 2.62 3h6sA1 PHE 173 HD2 -0.05 0.21 -0.38 -0.04 7.28 7.03 3h6sA1 PHE 173 HE2 -0.03 0.02 -0.18 -0.04 7.38 7.15 3h6sA1 PHE 173 HZ -0.03 -0.04 -0.09 -0.04 7.32 7.12 3h6sA1 GLU 174 H 0.27 0.61 0.31 -0.55 8.60 9.24 3h6sA1 GLU 174 HA 0.11 0.12 0.90 -0.75 4.29 4.66 3h6sA1 GLU 174 HB2 0.14 0.00 0.13 -0.04 2.09 2.32 3h6sA1 GLU 174 HB3 0.08 -0.08 0.11 -0.04 1.99 2.07 3h6sA1 GLU 174 HG2 0.13 0.05 -0.09 -0.04 2.34 2.39 3h6sA1 GLU 174 HG3 0.22 0.02 -0.10 -0.04 2.34 2.44 3h6sA1 GLY 175 H 0.08 0.05 0.12 -0.55 8.43 8.14 3h6sA1 GLY 175 HA2 0.08 -0.01 0.35 -0.51 4.01 3.92 3h6sA1 GLY 175 HA3 0.09 0.03 0.38 -0.51 4.01 4.00 3h6sA1 ALA 176 H 0.06 0.04 0.16 -0.55 8.40 8.11 3h6sA1 ALA 176 HA 0.13 0.19 0.39 -0.75 4.34 4.30 3h6sA1 ALA 176 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 3h6sA1 ASN 177 H -0.02 0.10 0.03 -0.55 8.53 8.09 3h6sA1 ASN 177 HA -0.20 0.13 0.69 -0.75 4.76 4.62 3h6sA1 ASN 177 HB2 -0.07 -0.00 0.09 -0.04 2.88 2.85 3h6sA1 ASN 177 HB3 -0.11 -0.01 0.12 -0.04 2.79 2.75 3h6sA1 ASN 177 HD21 -0.08 0.04 -0.02 -0.04 7.03 6.93 3h6sA1 ASN 177 HD22 -0.07 0.00 -0.02 -0.04 7.74 7.62 3h6sA1 SER 178 H -0.49 0.19 0.16 -0.55 8.46 7.77 3h6sA1 SER 178 HA -2.73 0.15 0.33 -0.75 4.49 1.49 3h6sA1 SER 178 HB2 -0.45 0.04 0.09 -0.04 3.95 3.59 3h6sA1 SER 178 HB3 -0.43 -0.01 0.12 -0.04 3.93 3.57 3h6sA1 ASP 179 H -0.28 -0.06 -0.57 -0.55 8.40 6.94 3h6sA1 ASP 179 HA -0.14 0.25 0.79 -0.75 4.63 4.77 3h6sA1 ASP 179 HB2 -0.14 -0.05 -0.05 -0.04 2.71 2.43 3h6sA1 ASP 179 HB3 -0.10 -0.03 0.05 -0.04 2.70 2.59 3h6sA1 ASN 180 H -0.17 0.67 -0.31 -0.55 8.53 8.18 3h6sA1 ASN 180 HA -0.04 0.16 1.09 -0.75 4.76 5.22 3h6sA1 ASN 180 HB2 -0.07 -0.10 0.12 -0.04 2.88 2.80 3h6sA1 ASN 180 HB3 -0.01 0.01 -0.06 -0.04 2.79 2.70 3h6sA1 ASN 180 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 3h6sA1 ASN 180 HD22 -0.04 -0.07 0.00 -0.04 7.74 7.59 3h6sA1 SER 181 H 0.00 0.13 0.13 -0.55 8.46 8.17 3h6sA1 SER 181 HA 0.05 0.01 0.37 -0.75 4.49 4.16 3h6sA1 SER 181 HB2 0.12 0.59 0.44 -0.04 3.95 5.06 3h6sA1 SER 181 HB3 0.12 -0.11 0.23 -0.04 3.93 4.13 3h6sA1 LYS 182 H 0.01 0.06 0.00 -0.55 8.42 7.94 3h6sA1 LYS 182 HA -0.01 0.36 0.89 -0.75 4.32 4.80 3h6sA1 LYS 182 HB2 -0.10 0.01 0.03 -0.04 1.87 1.78 3h6sA1 LYS 182 HB3 -0.22 -0.01 0.06 -0.04 1.79 1.58 3h6sA1 LYS 182 HG2 -0.03 0.25 -0.08 -0.04 1.46 1.57 3h6sA1 LYS 182 HG3 -0.04 -0.19 -0.55 -0.04 1.46 0.64 3h6sA1 LYS 182 HD2 -0.15 0.03 0.01 -0.04 1.69 1.54 3h6sA1 LYS 182 HD3 -0.12 -0.05 0.11 -0.04 1.68 1.58 3h6sA1 LYS 182 HE2 -0.08 0.03 -0.06 -0.04 2.99 2.84 3h6sA1 LYS 182 HE3 -0.14 -0.05 -0.12 -0.04 2.99 2.65 3h6sA1 TYR 183 H -0.43 0.58 0.19 -0.55 8.29 8.09 3h6sA1 TYR 183 HA -0.06 0.11 0.34 -0.75 4.56 4.19 3h6sA1 TYR 183 HB2 0.12 -0.02 -0.13 -0.04 3.06 2.98 3h6sA1 TYR 183 HB3 0.07 0.03 -0.32 -0.04 2.98 2.71 3h6sA1 TYR 183 HD2 0.08 0.07 -0.61 -0.04 7.15 6.65 3h6sA1 TYR 183 HE2 -0.02 0.06 -0.42 -0.04 6.85 6.42 3h6sA1 TRP 184 H 0.35 0.62 0.19 -0.55 7.97 8.59 3h6sA1 TRP 184 HA 0.21 0.18 0.83 -0.75 4.62 5.08 3h6sA1 TRP 184 HB2 0.18 -0.04 0.12 -0.04 3.23 3.45 3h6sA1 TRP 184 HB3 0.16 0.05 -0.02 -0.04 3.23 3.37 3h6sA1 TRP 184 HD1 0.14 0.19 -0.10 -0.04 7.22 7.40 3h6sA1 TRP 184 HE1 0.07 -0.20 0.04 -0.04 10.20 10.07 3h6sA1 TRP 184 HE3 0.19 0.21 0.13 -0.04 7.59 8.08 3h6sA1 TRP 184 HZ2 0.00 -0.15 0.05 -0.04 7.44 7.30 3h6sA1 TRP 184 HZ3 0.11 0.07 -0.15 -0.04 7.13 7.11 3h6sA1 TRP 184 HH2 -0.06 0.05 -0.08 -0.04 7.19 7.06 3h6sA1 LEU 185 H 0.49 0.76 0.10 -0.55 8.37 9.17 3h6sA1 LEU 185 HA 0.34 0.16 0.73 -0.75 4.35 4.83 3h6sA1 LEU 185 HB2 0.30 -0.01 -0.30 -0.04 1.64 1.59 3h6sA1 LEU 185 HB3 0.25 -0.15 0.03 -0.04 1.64 1.73 3h6sA1 LEU 185 HG 0.27 0.01 -0.16 -0.04 1.64 1.72 3h6sA1 LEU 185 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 3h6sA1 LEU 185 HD23 0.13 0.01 -0.17 -0.04 0.89 0.83 3h6sA1 VAL 186 H 0.28 0.70 0.33 -0.55 8.24 9.00 3h6sA1 VAL 186 HA 0.19 0.27 1.21 -0.75 4.13 5.04 3h6sA1 VAL 186 HB 0.15 0.01 -0.02 -0.04 2.12 2.22 3h6sA1 VAL 186 HG13 -0.02 -0.01 -0.40 -0.04 0.97 0.49 3h6sA1 VAL 186 HG23 0.17 -0.01 -0.38 -0.04 0.95 0.69 3h6sA1 LYS 187 H 0.06 0.76 0.38 -0.55 8.42 9.06 3h6sA1 LYS 187 HA -0.76 0.10 0.58 -0.75 4.32 3.48 3h6sA1 LYS 187 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 3h6sA1 LYS 187 HB3 -0.06 -0.04 0.16 -0.04 1.79 1.82 3h6sA1 LYS 187 HG2 -0.27 0.17 -0.18 -0.04 1.46 1.14 3h6sA1 LYS 187 HG3 -0.57 0.01 -0.04 -0.04 1.46 0.83 3h6sA1 LYS 187 HD2 0.06 -0.04 -0.08 -0.04 1.69 1.59 3h6sA1 LYS 187 HD3 -0.03 -0.07 -0.09 -0.04 1.68 1.44 3h6sA1 LYS 187 HE2 -0.06 -0.10 -0.21 -0.04 2.99 2.57 3h6sA1 LYS 187 HE3 0.08 0.14 -0.19 -0.04 2.99 2.97 3h6sA1 ASN 188 H -0.33 0.55 0.30 -0.55 8.53 8.51 3h6sA1 ASN 188 HA -0.46 0.07 0.70 -0.75 4.76 4.31 3h6sA1 ASN 188 HB2 -0.43 0.04 -0.02 -0.04 2.88 2.43 3h6sA1 ASN 188 HB3 -0.62 0.05 0.06 -0.04 2.79 2.24 3h6sA1 ASN 188 HD21 -2.85 -0.01 -0.08 -0.04 7.03 4.05 3h6sA1 ASN 188 HD22 -3.31 0.08 -0.10 -0.04 7.74 4.36 3h6sA1 SER 189 H -0.74 0.15 0.07 -0.55 8.46 7.39 3h6sA1 SER 189 HA -0.30 0.29 0.77 -0.75 4.49 4.49 3h6sA1 SER 189 HB2 -0.91 -0.10 0.08 -0.04 3.95 2.97 3h6sA1 SER 189 HB3 -0.32 0.05 -0.08 -0.04 3.93 3.54 3h6sA1 TRP 190 H -0.23 0.22 -0.08 -0.55 7.97 7.33 3h6sA1 TRP 190 HA -0.26 0.07 0.80 -0.75 4.62 4.48 3h6sA1 TRP 190 HB2 -0.63 0.08 0.10 -0.04 3.23 2.73 3h6sA1 TRP 190 HB3 -0.34 0.03 0.19 -0.04 3.23 3.08 3h6sA1 TRP 190 HD1 -0.32 0.20 -0.54 -0.04 7.22 6.51 3h6sA1 TRP 190 HE1 -0.36 0.02 -0.07 -0.04 10.20 9.75 3h6sA1 TRP 190 HE3 -2.34 0.08 0.01 -0.04 7.59 5.29 3h6sA1 TRP 190 HZ2 -0.96 -0.02 -0.06 -0.04 7.44 6.36 3h6sA1 TRP 190 HZ3 -0.59 0.11 -0.07 -0.04 7.13 6.54 3h6sA1 TRP 190 HH2 -0.11 -0.01 -0.06 -0.04 7.19 6.96 3h6sA1 GLY 191 H -0.03 0.54 -0.21 -0.55 8.43 8.18 3h6sA1 GLY 191 HA2 0.02 0.08 -0.01 -0.51 4.01 3.60 3h6sA1 GLY 191 HA3 0.07 0.07 0.60 -0.51 4.01 4.24 3h6sA1 PRO 192 HA 0.12 0.21 0.02 -0.51 4.44 4.28 3h6sA1 PRO 192 HB2 0.07 0.03 -0.03 -0.04 2.28 2.30 3h6sA1 PRO 192 HB3 0.08 0.07 0.07 -0.04 2.02 2.21 3h6sA1 PRO 192 HG2 0.05 0.03 0.04 -0.04 2.03 2.11 3h6sA1 PRO 192 HG3 0.05 0.10 0.05 -0.04 2.03 2.20 3h6sA1 PRO 192 HD2 0.06 0.08 0.11 -0.04 3.68 3.90 3h6sA1 PRO 192 HD3 0.04 0.16 0.04 -0.04 3.65 3.85 3h6sA1 GLU 193 H 0.11 0.05 -0.32 -0.55 8.60 7.91 3h6sA1 GLU 193 HA 0.06 0.08 0.34 -0.75 4.29 4.02 3h6sA1 GLU 193 HB2 0.10 0.03 -0.02 -0.04 2.09 2.17 3h6sA1 GLU 193 HB3 0.06 0.01 0.06 -0.04 1.99 2.08 3h6sA1 GLU 193 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 3h6sA1 GLU 193 HG3 0.05 -0.00 -0.08 -0.04 2.34 2.28 3h6sA1 TRP 194 H 0.33 0.23 -0.50 -0.55 7.97 7.49 3h6sA1 TRP 194 HA 0.06 0.15 0.68 -0.75 4.62 4.75 3h6sA1 TRP 194 HB2 0.15 0.02 0.02 -0.04 3.23 3.39 3h6sA1 TRP 194 HB3 0.11 0.03 -0.10 -0.04 3.23 3.23 3h6sA1 TRP 194 HD1 0.09 0.00 0.11 -0.04 7.22 7.38 3h6sA1 TRP 194 HE1 0.03 0.28 0.05 -0.04 10.20 10.52 3h6sA1 TRP 194 HE3 -0.05 -0.03 -0.58 -0.04 7.59 6.89 3h6sA1 TRP 194 HZ2 -1.22 0.18 0.00 -0.04 7.44 6.36 3h6sA1 TRP 194 HZ3 -0.20 -0.03 -0.49 -0.04 7.13 6.38 3h6sA1 TRP 194 HH2 -0.81 -0.10 -0.15 -0.04 7.19 6.09 3h6sA1 GLY 195 H -1.47 0.23 0.15 -0.55 8.43 6.79 3h6sA1 GLY 195 HA2 -0.97 0.19 0.28 -0.51 4.01 3.00 3h6sA1 GLY 195 HA3 -1.11 -0.02 0.30 -0.51 4.01 2.67 3h6sA1 SER 196 H -0.04 0.56 0.22 -0.55 8.46 8.66 3h6sA1 SER 196 HA -0.08 0.13 0.85 -0.75 4.49 4.64 3h6sA1 SER 196 HB2 -0.08 0.04 0.14 -0.04 3.95 4.01 3h6sA1 SER 196 HB3 0.08 -0.01 0.16 -0.04 3.93 4.12 3h6sA1 ASN 197 H 0.01 0.30 0.07 -0.55 8.53 8.36 3h6sA1 ASN 197 HA 0.09 0.32 0.38 -0.75 4.76 4.80 3h6sA1 ASN 197 HB2 0.10 0.03 -0.05 -0.04 2.88 2.92 3h6sA1 ASN 197 HB3 0.10 -0.05 0.20 -0.04 2.79 3.00 3h6sA1 ASN 197 HD21 0.01 -0.04 0.03 -0.04 7.03 7.00 3h6sA1 ASN 197 HD22 0.04 0.08 0.06 -0.04 7.74 7.88 3h6sA1 GLY 198 H 0.16 0.58 -0.43 -0.55 8.43 8.20 3h6sA1 GLY 198 HA2 0.34 0.09 0.14 -0.51 4.01 4.07 3h6sA1 GLY 198 HA3 0.11 -0.01 0.62 -0.51 4.01 4.21 3h6sA1 TYR 199 H 0.29 0.43 -0.31 -0.55 8.29 8.15 3h6sA1 TYR 199 HA 0.18 0.14 0.81 -0.75 4.56 4.94 3h6sA1 TYR 199 HB2 0.07 0.22 0.05 -0.04 3.06 3.37 3h6sA1 TYR 199 HB3 0.09 -0.07 -0.03 -0.04 2.98 2.93 3h6sA1 TYR 199 HD2 0.08 0.08 -0.31 -0.04 7.15 6.96 3h6sA1 TYR 199 HE2 0.06 -0.02 -0.10 -0.04 6.85 6.75 3h6sA1 VAL 200 H 0.26 0.65 0.33 -0.55 8.24 8.92 3h6sA1 VAL 200 HA 0.09 0.14 0.64 -0.75 4.13 4.25 3h6sA1 VAL 200 HB -0.06 0.07 -0.10 -0.04 2.12 1.99 3h6sA1 VAL 200 HG13 0.25 -0.00 -0.11 -0.04 0.97 1.06 3h6sA1 VAL 200 HG23 -0.90 -0.01 -0.16 -0.04 0.95 -0.15 3h6sA1 LYS 201 H 0.08 0.28 0.13 -0.55 8.42 8.36 3h6sA1 LYS 201 HA 0.19 0.39 1.01 -0.75 4.32 5.15 3h6sA1 LYS 201 HB2 -0.05 0.11 0.03 -0.04 1.87 1.92 3h6sA1 LYS 201 HB3 -0.22 -0.03 -0.12 -0.04 1.79 1.37 3h6sA1 LYS 201 HG2 -0.38 0.02 -0.14 -0.04 1.46 0.92 3h6sA1 LYS 201 HG3 -0.08 -0.04 -0.22 -0.04 1.46 1.08 3h6sA1 LYS 201 HD2 -0.27 -0.04 -0.14 -0.04 1.69 1.20 3h6sA1 LYS 201 HD3 -1.16 -0.01 -0.19 -0.04 1.68 0.28 3h6sA1 LYS 201 HE2 -0.42 0.02 -0.15 -0.04 2.99 2.40 3h6sA1 LYS 201 HE3 -0.17 0.02 -0.12 -0.04 2.99 2.67 3h6sA1 ILE 202 H 0.37 0.51 0.22 -0.55 8.25 8.80 3h6sA1 ILE 202 HA 0.37 0.15 1.03 -0.75 4.18 4.97 3h6sA1 ILE 202 HB 0.42 -0.05 0.01 -0.04 1.89 2.23 3h6sA1 ILE 202 HG12 0.25 0.02 -0.23 -0.04 1.49 1.49 3h6sA1 ILE 202 HG13 0.21 0.00 -0.35 -0.04 1.21 1.03 3h6sA1 ILE 202 HG23 0.40 0.05 -0.16 -0.04 0.93 1.18 3h6sA1 ILE 202 HD13 0.07 0.00 -0.18 -0.04 0.88 0.73 3h6sA1 ALA 203 H 0.33 0.59 0.20 -0.55 8.40 8.98 3h6sA1 ALA 203 HA 0.20 0.16 0.33 -0.75 4.34 4.28 3h6sA1 ALA 203 HB3 0.20 -0.01 0.05 -0.04 1.41 1.61 3h6sA1 LYS 204 H 0.04 0.57 0.01 -0.55 8.42 8.48 3h6sA1 LYS 204 HA 0.01 0.06 0.80 -0.75 4.32 4.43 3h6sA1 LYS 204 HB2 -0.93 -0.03 -0.35 -0.04 1.87 0.52 3h6sA1 LYS 204 HB3 -0.37 -0.03 -0.40 -0.04 1.79 0.94 3h6sA1 LYS 204 HG2 -0.52 0.04 -0.26 -0.04 1.46 0.68 3h6sA1 LYS 204 HG3 -0.92 -0.17 -0.02 -0.04 1.46 0.31 3h6sA1 LYS 204 HD2 -3.05 -0.02 -0.12 -0.04 1.69 -1.54 3h6sA1 LYS 204 HD3 -0.93 0.12 -0.08 -0.04 1.68 0.75 3h6sA1 LYS 204 HE2 -0.75 -0.10 -0.06 -0.04 2.99 2.04 3h6sA1 LYS 204 HE3 -1.27 0.04 -0.04 -0.04 2.99 1.68 3h6sA1 ASP 205 H 0.11 0.11 0.10 -0.55 8.40 8.17 3h6sA1 ASP 205 HA 0.08 -0.09 0.36 -0.75 4.63 4.23 3h6sA1 ASP 205 HB2 -0.06 0.20 0.07 -0.04 2.71 2.88 3h6sA1 ASP 205 HB3 -0.01 0.01 0.22 -0.04 2.70 2.87 3h6sA1 LYS 206 H 0.17 0.04 -0.50 -0.55 8.42 7.57 3h6sA1 LYS 206 HA 0.08 0.26 0.63 -0.75 4.32 4.54 3h6sA1 LYS 206 HB2 0.18 -0.05 -0.15 -0.04 1.87 1.81 3h6sA1 LYS 206 HB3 0.24 0.02 0.10 -0.04 1.79 2.11 3h6sA1 LYS 206 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 3h6sA1 LYS 206 HG3 0.03 0.16 -0.15 -0.04 1.46 1.46 3h6sA1 LYS 206 HD2 0.09 -0.06 -0.06 -0.04 1.69 1.62 3h6sA1 LYS 206 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.54 3h6sA1 LYS 206 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.87 3h6sA1 LYS 206 HE3 -0.19 0.00 0.01 -0.04 2.99 2.78 3h6sA1 ASN 207 H 0.10 0.14 -0.28 -0.55 8.53 7.95 3h6sA1 ASN 207 HA 0.10 0.03 0.27 -0.75 4.76 4.41 3h6sA1 ASN 207 HB2 0.09 -0.00 -0.15 -0.04 2.88 2.78 3h6sA1 ASN 207 HB3 0.13 0.15 -0.06 -0.04 2.79 2.96 3h6sA1 ASN 207 HD21 0.06 0.01 0.01 -0.04 7.03 7.06 3h6sA1 ASN 207 HD22 0.08 0.02 -0.01 -0.04 7.74 7.79 3h6sA1 ASN 208 H 0.17 -0.06 -0.06 -0.55 8.53 8.03 3h6sA1 ASN 208 HA 0.18 -0.06 0.27 -0.75 4.76 4.40 3h6sA1 ASN 208 HB2 0.09 0.06 -0.07 -0.04 2.88 2.91 3h6sA1 ASN 208 HB3 0.07 0.20 -0.02 -0.04 2.79 3.00 3h6sA1 ASN 208 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.89 3h6sA1 ASN 208 HD22 0.03 0.12 0.02 -0.04 7.74 7.87 3h6sA1 HIS 209 H 0.30 -0.01 -0.20 -0.55 8.41 7.95 3h6sA1 HIS 209 HA -0.00 0.14 0.26 -0.75 4.63 4.28 3h6sA1 HIS 209 HB2 0.13 0.06 -0.01 -0.04 3.26 3.40 3h6sA1 HIS 209 HB3 0.15 0.12 0.07 -0.04 3.20 3.49 3h6sA1 HIS 209 HD2 0.01 0.09 0.02 -0.04 6.97 7.04 3h6sA1 HIS 209 HE1 -0.88 0.29 0.04 -0.04 7.75 7.15 3h6sA1 CYS 210 H -0.51 0.21 0.04 -0.55 8.50 7.69 3h6sA1 CYS 210 HA -0.21 0.12 0.34 -0.75 4.58 4.07 3h6sA1 CYS 210 HB2 -0.13 0.14 -0.06 -0.04 2.97 2.88 3h6sA1 CYS 210 HB3 -0.17 -0.12 0.21 -0.04 2.97 2.84 3h6sA1 GLY 211 H -0.05 0.44 -0.52 -0.55 8.43 7.75 3h6sA1 GLY 211 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 3h6sA1 GLY 211 HA3 -0.05 0.11 0.36 -0.51 4.01 3.92 3h6sA1 ILE 212 H -0.06 0.37 -0.25 -0.55 8.25 7.75 3h6sA1 ILE 212 HA -0.15 0.22 0.09 -0.75 4.18 3.59 3h6sA1 ILE 212 HB -0.53 -0.01 -0.09 -0.04 1.89 1.22 3h6sA1 ILE 212 HG12 -0.06 0.07 -0.05 -0.04 1.49 1.41 3h6sA1 ILE 212 HG13 -0.02 0.05 -0.02 -0.04 1.21 1.18 3h6sA1 ILE 212 HG23 -0.13 0.03 -0.10 -0.04 0.93 0.68 3h6sA1 ILE 212 HD13 -0.35 -0.04 -0.12 -0.04 0.88 0.33 3h6sA1 ALA 213 H -0.07 0.02 -0.46 -0.55 8.40 7.35 3h6sA1 ALA 213 HA -0.13 0.22 0.65 -0.75 4.34 4.33 3h6sA1 ALA 213 HB3 -0.02 0.01 -0.28 -0.04 1.41 1.08 3h6sA1 THR 214 H -0.05 0.68 -0.22 -0.55 8.28 8.15 3h6sA1 THR 214 HA -0.00 -0.19 0.84 -0.75 4.39 4.28 3h6sA1 THR 214 HB 0.00 -0.05 0.17 -0.04 4.32 4.40 3h6sA1 THR 214 HG23 -0.01 0.24 0.19 -0.04 1.22 1.60 3h6sA1 ALA 215 H -0.03 0.17 -0.24 -0.55 8.40 7.76 3h6sA1 ALA 215 HA 0.01 0.23 0.81 -0.75 4.34 4.64 3h6sA1 ALA 215 HB3 0.02 0.00 -0.07 -0.04 1.41 1.32 3h6sA1 ALA 216 H 0.01 0.19 -0.03 -0.55 8.40 8.02 3h6sA1 ALA 216 HA 0.02 0.33 0.95 -0.75 4.34 4.89 3h6sA1 ALA 216 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 3h6sA1 SER 217 H 0.13 0.75 0.43 -0.55 8.46 9.23 3h6sA1 SER 217 HA 0.12 0.15 0.68 -0.75 4.49 4.69 3h6sA1 SER 217 HB2 0.21 0.09 0.06 -0.04 3.95 4.28 3h6sA1 SER 217 HB3 0.11 0.03 -0.31 -0.04 3.93 3.72 3h6sA1 TYR 218 H -0.13 0.58 0.34 -0.55 8.29 8.53 3h6sA1 TYR 218 HA -0.18 0.09 0.69 -0.75 4.56 4.40 3h6sA1 TYR 218 HB2 -0.13 0.18 0.14 -0.04 3.06 3.21 3h6sA1 TYR 218 HB3 -0.04 0.03 0.04 -0.04 2.98 2.97 3h6sA1 TYR 218 HD2 -0.03 0.07 -0.24 -0.04 7.15 6.92 3h6sA1 TYR 218 HE2 0.00 -0.02 -0.15 -0.04 6.85 6.65 3h6sA1 PRO 219 HA -0.36 0.13 0.98 -0.51 4.44 4.68 3h6sA1 PRO 219 HB2 -0.20 0.09 -0.06 -0.04 2.28 2.07 3h6sA1 PRO 219 HB3 -0.86 -0.05 0.07 -0.04 2.02 1.13 3h6sA1 PRO 219 HG2 -0.17 0.08 -0.06 -0.04 2.03 1.84 3h6sA1 PRO 219 HG3 -0.28 -0.01 -0.13 -0.04 2.03 1.57 3h6sA1 PRO 219 HD2 -0.15 0.21 0.18 -0.04 3.68 3.88 3h6sA1 PRO 219 HD3 -0.75 0.04 0.09 -0.04 3.65 2.99 3h6sA1 ASN 220 H -0.07 0.59 0.21 -0.55 8.53 8.71 3h6sA1 ASN 220 HA 0.00 0.14 0.64 -0.75 4.76 4.80 3h6sA1 ASN 220 HB2 -0.06 -0.06 -0.14 -0.04 2.88 2.58 3h6sA1 ASN 220 HB3 -0.04 0.03 -0.10 -0.04 2.79 2.64 3h6sA1 ASN 220 HD21 -0.19 0.07 -0.34 -0.04 7.03 6.53 3h6sA1 ASN 220 HD22 -0.14 0.03 -0.26 -0.04 7.74 7.33 3h6sA1 VAL 221 H -0.00 0.22 0.00 -0.55 8.24 7.91 3h6sA1 VAL 221 HA -0.01 0.17 0.78 -0.75 4.13 4.31 3h6sA1 VAL 221 HB -0.01 0.05 0.04 -0.04 2.12 2.15 3h6sA1 VAL 221 HG13 -0.02 0.05 -0.14 -0.04 0.97 0.82 3h6sA1 VAL 221 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.90