============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 1 1.000 -29.947 -24.757 -40.700 -99.200 -91.000 TYR 18 0.840 -28.787 -9.864 -18.718 -99.200 -91.000 PHE 20 1.000 -35.440 -0.536 -20.677 -99.200 -91.000 HIS 50 0.900 -46.868 -3.883 -23.576 -99.200 -91.000 TYR 54 0.840 -40.977 2.253 -30.710 -99.200 -91.000 TYR 66 0.840 -35.947 -23.525 -12.176 -99.200 -91.000 HIS 70 0.900 -35.950 -27.585 -24.193 -99.200 -91.000 PHE 100 1.000 -26.554 -18.846 -7.348 -99.200 -91.000 PHE 112 1.000 -27.809 -24.233 -19.257 -99.200 -91.000 PHE 116 1.000 -25.692 -22.859 -14.974 -99.200 -91.000 TYR 128 0.840 -15.144 -23.595 -5.965 -99.200 -91.000 TRP 131 1.040 -16.186 -25.645 -12.187 -99.200 -91.000 TRP6 131 1.020 -14.655 -26.334 -10.523 -99.200 -91.000 PHE 133 1.000 -23.856 -25.971 -5.077 -99.200 -91.000 PHE 153 1.000 -8.548 1.796 -11.248 -99.200 -91.000 PHE 161 1.000 -5.160 11.010 -15.177 -99.200 -91.000 HIS 176 0.900 -18.525 -7.103 -7.307 -99.200 -91.000 TRP 184 1.040 -3.260 2.337 -8.561 -99.200 -91.000 TRP6 184 1.020 -4.349 4.154 -9.625 -99.200 -91.000 HIS 186 0.900 -3.744 -2.238 -18.128 -99.200 -91.000 PHE 212 1.000 -8.891 -0.041 -4.213 -99.200 -91.000 TYR 220 0.840 -19.551 -1.546 0.963 -99.200 -91.000 TYR 230 0.840 -31.580 -0.287 -9.683 -99.200 -91.000 TYR 231 0.840 -30.577 2.025 -13.735 -99.200 -91.000 PHE 245 1.000 -25.771 -15.749 -26.624 -99.200 -91.000 TYR 262 0.840 -3.228 -13.546 -12.714 -99.200 -91.000 TYR 268 0.840 -15.456 -19.907 -11.219 -99.200 -91.000 PHE 296 1.000 -5.262 -12.558 -8.243 -99.200 -91.000 HIS 298 0.900 -5.429 -10.213 2.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3jA1 PHE 4 HA 0.01 -0.04 0.18 -0.75 4.62 4.02 3h3jA1 PHE 4 HB2 0.01 -0.04 0.12 -0.04 3.15 3.19 3h3jA1 PHE 4 HB3 0.01 0.02 0.04 -0.04 3.06 3.09 3h3jA1 PHE 4 HD2 0.01 0.01 0.02 -0.04 7.28 7.27 3h3jA1 PHE 4 HE2 0.01 -0.01 0.01 -0.04 7.38 7.34 3h3jA1 PHE 4 HZ 0.00 -0.02 0.01 -0.04 7.32 7.28 3h3jA1 LYS 5 H 0.04 0.07 0.11 -0.55 8.42 8.09 3h3jA1 LYS 5 HA 0.06 0.01 0.36 -0.75 4.32 4.00 3h3jA1 LYS 5 HB2 0.03 -0.03 0.12 -0.04 1.87 1.95 3h3jA1 LYS 5 HB3 0.03 0.04 0.09 -0.04 1.79 1.90 3h3jA1 LYS 5 HG2 0.02 0.11 -0.01 -0.04 1.46 1.54 3h3jA1 LYS 5 HG3 0.03 -0.09 0.03 -0.04 1.46 1.39 3h3jA1 LYS 5 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.62 3h3jA1 LYS 5 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 3h3jA1 LYS 5 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 3h3jA1 LYS 5 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 3h3jA1 GLY 6 H 0.03 0.03 0.12 -0.55 8.43 8.06 3h3jA1 GLY 6 HA2 0.02 0.17 0.62 -0.51 4.01 4.31 3h3jA1 GLY 6 HA3 0.00 -0.03 0.36 -0.51 4.01 3.83 3h3jA1 ASN 7 H -0.06 0.10 0.20 -0.55 8.53 8.22 3h3jA1 ASN 7 HA 0.02 0.23 0.85 -0.75 4.76 5.11 3h3jA1 ASN 7 HB2 -0.28 -0.17 0.26 -0.04 2.88 2.64 3h3jA1 ASN 7 HB3 -0.81 0.01 0.02 -0.04 2.79 1.97 3h3jA1 ASN 7 HD21 0.11 0.10 0.06 -0.04 7.03 7.25 3h3jA1 ASN 7 HD22 -0.08 0.04 0.12 -0.04 7.74 7.77 3h3jA1 LYS 8 H 0.02 0.22 0.22 -0.55 8.42 8.33 3h3jA1 LYS 8 HA -0.08 0.31 1.03 -0.75 4.32 4.83 3h3jA1 LYS 8 HB2 -0.02 0.03 -0.19 -0.04 1.87 1.64 3h3jA1 LYS 8 HB3 0.01 0.03 0.14 -0.04 1.79 1.93 3h3jA1 LYS 8 HG2 -0.00 -0.10 -0.35 -0.04 1.46 0.96 3h3jA1 LYS 8 HG3 -0.03 0.03 -0.18 -0.04 1.46 1.24 3h3jA1 LYS 8 HD2 -0.03 -0.00 -0.16 -0.04 1.69 1.45 3h3jA1 LYS 8 HD3 -0.05 0.07 -0.31 -0.04 1.68 1.35 3h3jA1 LYS 8 HE2 -0.03 -0.00 -0.15 -0.04 2.99 2.76 3h3jA1 LYS 8 HE3 -0.02 -0.05 -0.15 -0.04 2.99 2.72 3h3jA1 VAL 9 H -0.06 0.77 0.41 -0.55 8.24 8.82 3h3jA1 VAL 9 HA 0.08 0.24 1.08 -0.75 4.13 4.78 3h3jA1 VAL 9 HB -0.01 0.01 0.15 -0.04 2.12 2.23 3h3jA1 VAL 9 HG13 0.18 -0.03 -0.24 -0.04 0.97 0.84 3h3jA1 VAL 9 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.76 3h3jA1 VAL 10 H 0.01 0.74 0.39 -0.55 8.24 8.83 3h3jA1 VAL 10 HA -0.02 0.23 0.99 -0.75 4.13 4.58 3h3jA1 VAL 10 HB -0.11 -0.00 0.14 -0.04 2.12 2.11 3h3jA1 VAL 10 HG13 -0.09 -0.03 -0.30 -0.04 0.97 0.50 3h3jA1 VAL 10 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.65 3h3jA1 LEU 11 H 0.01 0.70 0.28 -0.55 8.37 8.82 3h3jA1 LEU 11 HA 0.05 0.20 0.97 -0.75 4.35 4.82 3h3jA1 LEU 11 HB2 0.17 0.03 0.01 -0.04 1.64 1.81 3h3jA1 LEU 11 HB3 0.05 -0.01 0.13 -0.04 1.64 1.77 3h3jA1 LEU 11 HG 0.04 -0.13 -0.49 -0.04 1.64 1.02 3h3jA1 LEU 11 HD13 0.10 0.04 -0.06 -0.04 0.93 0.97 3h3jA1 LEU 11 HD23 0.13 -0.06 -0.15 -0.04 0.89 0.77 3h3jA1 ILE 12 H -0.01 0.78 0.29 -0.55 8.25 8.76 3h3jA1 ILE 12 HA -0.06 0.22 0.99 -0.75 4.18 4.57 3h3jA1 ILE 12 HB -0.04 -0.05 0.13 -0.04 1.89 1.88 3h3jA1 ILE 12 HG12 -0.15 0.02 -0.24 -0.04 1.49 1.07 3h3jA1 ILE 12 HG13 -0.06 0.02 -0.42 -0.04 1.21 0.70 3h3jA1 ILE 12 HG23 -0.04 -0.03 -0.09 -0.04 0.93 0.73 3h3jA1 ILE 12 HD13 0.02 0.02 -0.14 -0.04 0.88 0.74 3h3jA1 GLY 13 H -0.03 0.71 0.17 -0.55 8.43 8.73 3h3jA1 GLY 13 HA2 -0.00 -0.09 0.41 -0.51 4.01 3.81 3h3jA1 GLY 13 HA3 0.01 0.09 0.60 -0.51 4.01 4.20 3h3jA1 ASN 14 H -0.01 0.10 0.06 -0.55 8.53 8.13 3h3jA1 ASN 14 HA 0.01 0.17 0.72 -0.75 4.76 4.92 3h3jA1 ASN 14 HB2 -0.01 0.05 -0.18 -0.04 2.88 2.70 3h3jA1 ASN 14 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.69 3h3jA1 ASN 14 HD21 -0.03 0.09 -0.08 -0.04 7.03 6.97 3h3jA1 ASN 14 HD22 -0.03 -0.10 -0.22 -0.04 7.74 7.36 3h3jA1 GLY 15 H -0.00 0.10 -0.28 -0.55 8.43 7.70 3h3jA1 GLY 15 HA2 -0.04 0.25 0.64 -0.51 4.01 4.35 3h3jA1 GLY 15 HA3 -0.03 0.03 0.37 -0.51 4.01 3.88 3h3jA1 ALA 16 H -0.09 0.20 0.12 -0.55 8.40 8.08 3h3jA1 ALA 16 HA -0.32 0.15 0.32 -0.75 4.34 3.74 3h3jA1 ALA 16 HB3 -0.36 0.03 0.02 -0.04 1.41 1.06 3h3jA1 VAL 17 H -0.01 0.08 -0.14 -0.55 8.24 7.62 3h3jA1 VAL 17 HA 0.09 0.12 0.49 -0.75 4.13 4.08 3h3jA1 VAL 17 HB 0.04 0.01 0.10 -0.04 2.12 2.23 3h3jA1 VAL 17 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 3h3jA1 VAL 17 HG23 0.07 -0.00 0.07 -0.04 0.95 1.05 3h3jA1 GLY 18 H 0.03 -0.03 -0.21 -0.55 8.43 7.67 3h3jA1 GLY 18 HA2 0.11 0.06 0.25 -0.51 4.01 3.92 3h3jA1 GLY 18 HA3 0.06 0.33 0.38 -0.51 4.01 4.27 3h3jA1 SER 19 H 0.01 0.64 -0.31 -0.55 8.46 8.25 3h3jA1 SER 19 HA 0.05 0.06 0.29 -0.75 4.49 4.13 3h3jA1 SER 19 HB2 -0.02 0.01 -0.02 -0.04 3.95 3.88 3h3jA1 SER 19 HB3 -0.02 0.04 -0.07 -0.04 3.93 3.84 3h3jA1 SER 20 H 0.06 0.30 -0.42 -0.55 8.46 7.86 3h3jA1 SER 20 HA 0.24 0.07 0.46 -0.75 4.49 4.50 3h3jA1 SER 20 HB2 0.16 0.10 0.13 -0.04 3.95 4.30 3h3jA1 SER 20 HB3 0.30 -0.08 -0.07 -0.04 3.93 4.04 3h3jA1 TYR 21 H 0.24 0.58 -0.11 -0.55 8.29 8.45 3h3jA1 TYR 21 HA 0.09 0.02 0.50 -0.75 4.56 4.41 3h3jA1 TYR 21 HB2 0.06 -0.07 0.07 -0.04 3.06 3.08 3h3jA1 TYR 21 HB3 0.05 0.14 0.12 -0.04 2.98 3.25 3h3jA1 TYR 21 HD2 0.05 0.05 -0.07 -0.04 7.15 7.13 3h3jA1 TYR 21 HE2 0.05 0.02 -0.29 -0.04 6.85 6.59 3h3jA1 ALA 22 H 0.13 0.54 -0.18 -0.55 8.40 8.34 3h3jA1 ALA 22 HA -0.20 0.03 0.35 -0.75 4.34 3.77 3h3jA1 ALA 22 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 3h3jA1 PHE 23 H 0.20 0.48 -0.23 -0.55 8.34 8.24 3h3jA1 PHE 23 HA -0.02 0.06 0.42 -0.75 4.62 4.33 3h3jA1 PHE 23 HB2 0.03 0.04 0.10 -0.04 3.15 3.28 3h3jA1 PHE 23 HB3 0.07 0.04 0.11 -0.04 3.06 3.24 3h3jA1 PHE 23 HD2 0.05 -0.02 -0.01 -0.04 7.28 7.26 3h3jA1 PHE 23 HE2 0.03 0.02 -0.04 -0.04 7.38 7.35 3h3jA1 PHE 23 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 3h3jA1 SER 24 H 0.06 0.52 -0.22 -0.55 8.46 8.27 3h3jA1 SER 24 HA -0.16 0.02 0.45 -0.75 4.49 4.05 3h3jA1 SER 24 HB2 0.08 0.01 0.07 -0.04 3.95 4.06 3h3jA1 SER 24 HB3 -0.03 0.13 0.10 -0.04 3.93 4.09 3h3jA1 LEU 25 H -0.24 0.52 -0.22 -0.55 8.37 7.88 3h3jA1 LEU 25 HA -0.15 -0.04 0.42 -0.75 4.35 3.82 3h3jA1 LEU 25 HB2 -0.23 0.15 0.06 -0.04 1.64 1.59 3h3jA1 LEU 25 HB3 -0.18 -0.04 -0.02 -0.04 1.64 1.36 3h3jA1 LEU 25 HG -0.90 0.18 -0.03 -0.04 1.64 0.85 3h3jA1 LEU 25 HD13 -0.35 -0.02 -0.11 -0.04 0.93 0.41 3h3jA1 LEU 25 HD23 -0.16 -0.03 -0.08 -0.04 0.89 0.58 3h3jA1 VAL 26 H -0.09 0.40 -0.23 -0.55 8.24 7.77 3h3jA1 VAL 26 HA -0.05 0.07 0.50 -0.75 4.13 3.90 3h3jA1 VAL 26 HB 0.05 0.03 0.12 -0.04 2.12 2.28 3h3jA1 VAL 26 HG13 0.06 0.01 -0.15 -0.04 0.97 0.84 3h3jA1 VAL 26 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 3h3jA1 ASN 27 H -0.25 0.43 -0.18 -0.55 8.53 7.98 3h3jA1 ASN 27 HA -0.14 0.10 0.51 -0.75 4.76 4.47 3h3jA1 ASN 27 HB2 -0.26 0.03 0.16 -0.04 2.88 2.77 3h3jA1 ASN 27 HB3 -0.17 -0.05 -0.03 -0.04 2.79 2.50 3h3jA1 ASN 27 HD21 -1.97 -0.11 -0.06 -0.04 7.03 4.85 3h3jA1 ASN 27 HD22 -1.01 0.54 0.05 -0.04 7.74 7.28 3h3jA1 GLN 28 H -0.11 0.37 -0.13 -0.55 8.47 8.06 3h3jA1 GLN 28 HA -0.05 0.17 0.62 -0.75 4.36 4.35 3h3jA1 GLN 28 HB2 -0.05 -0.06 0.02 -0.04 2.15 2.02 3h3jA1 GLN 28 HB3 -0.02 -0.02 0.01 -0.04 2.02 1.94 3h3jA1 GLN 28 HG2 -0.05 0.01 -0.09 -0.04 2.40 2.23 3h3jA1 GLN 28 HG3 -0.07 0.14 0.02 -0.04 2.39 2.44 3h3jA1 GLN 28 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.83 3h3jA1 GLN 28 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 3h3jA1 SER 29 H -0.07 0.46 -0.11 -0.55 8.46 8.20 3h3jA1 SER 29 HA -0.06 0.14 0.27 -0.75 4.49 4.08 3h3jA1 SER 29 HB2 -0.02 0.09 -0.24 -0.04 3.95 3.74 3h3jA1 SER 29 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.91 3h3jA1 ILE 30 H -0.06 0.01 -0.17 -0.55 8.25 7.47 3h3jA1 ILE 30 HA -0.01 0.13 0.37 -0.75 4.18 3.92 3h3jA1 ILE 30 HB -0.04 -0.10 -0.02 -0.04 1.89 1.69 3h3jA1 ILE 30 HG12 0.03 0.04 -0.07 -0.04 1.49 1.45 3h3jA1 ILE 30 HG13 -0.02 -0.01 -0.17 -0.04 1.21 0.97 3h3jA1 ILE 30 HG23 0.09 -0.02 -0.26 -0.04 0.93 0.69 3h3jA1 ILE 30 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.78 3h3jA1 VAL 31 H -0.13 0.07 -0.09 -0.55 8.24 7.54 3h3jA1 VAL 31 HA -0.24 0.24 0.84 -0.75 4.13 4.22 3h3jA1 VAL 31 HB -0.35 0.09 -0.01 -0.04 2.12 1.82 3h3jA1 VAL 31 HG13 -0.84 -0.01 -0.26 -0.04 0.97 -0.18 3h3jA1 VAL 31 HG23 -0.17 -0.03 -0.18 -0.04 0.95 0.52 3h3jA1 ASP 32 H -0.14 0.15 0.26 -0.55 8.40 8.12 3h3jA1 ASP 32 HA -0.06 0.47 0.84 -0.75 4.63 5.12 3h3jA1 ASP 32 HB2 -0.04 -0.03 0.13 -0.04 2.71 2.73 3h3jA1 ASP 32 HB3 -0.04 0.07 0.07 -0.04 2.70 2.75 3h3jA1 GLU 33 H -0.11 0.26 0.09 -0.55 8.60 8.29 3h3jA1 GLU 33 HA -0.05 0.24 0.99 -0.75 4.29 4.72 3h3jA1 GLU 33 HB2 -0.04 0.03 -0.18 -0.04 2.09 1.86 3h3jA1 GLU 33 HB3 -0.05 -0.02 0.04 -0.04 1.99 1.92 3h3jA1 GLU 33 HG2 -0.03 -0.05 -0.36 -0.04 2.34 1.85 3h3jA1 GLU 33 HG3 -0.03 0.07 -0.03 -0.04 2.34 2.31 3h3jA1 LEU 34 H -0.04 0.81 0.34 -0.55 8.37 8.93 3h3jA1 LEU 34 HA -0.04 0.22 1.02 -0.75 4.35 4.80 3h3jA1 LEU 34 HB2 -0.07 0.01 -0.13 -0.04 1.64 1.41 3h3jA1 LEU 34 HB3 -0.05 0.03 0.08 -0.04 1.64 1.66 3h3jA1 LEU 34 HG -0.02 -0.05 -0.33 -0.04 1.64 1.19 3h3jA1 LEU 34 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 3h3jA1 LEU 34 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.68 3h3jA1 VAL 35 H -0.02 0.72 0.43 -0.55 8.24 8.82 3h3jA1 VAL 35 HA -0.03 0.30 1.01 -0.75 4.13 4.66 3h3jA1 VAL 35 HB -0.03 -0.04 0.08 -0.04 2.12 2.09 3h3jA1 VAL 35 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.62 3h3jA1 VAL 35 HG23 -0.02 0.02 -0.20 -0.04 0.95 0.71 3h3jA1 ILE 36 H -0.04 0.59 0.36 -0.55 8.25 8.61 3h3jA1 ILE 36 HA -0.03 0.26 1.10 -0.75 4.18 4.76 3h3jA1 ILE 36 HB -0.03 -0.01 0.05 -0.04 1.89 1.86 3h3jA1 ILE 36 HG12 0.00 0.02 -0.29 -0.04 1.49 1.19 3h3jA1 ILE 36 HG13 -0.02 0.08 -0.31 -0.04 1.21 0.92 3h3jA1 ILE 36 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.61 3h3jA1 ILE 36 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.66 3h3jA1 ILE 37 H -0.07 0.76 0.33 -0.55 8.25 8.73 3h3jA1 ILE 37 HA -0.11 0.22 0.90 -0.75 4.18 4.44 3h3jA1 ILE 37 HB -0.21 -0.00 0.05 -0.04 1.89 1.69 3h3jA1 ILE 37 HG12 -0.20 0.11 -0.61 -0.04 1.49 0.74 3h3jA1 ILE 37 HG13 -0.15 -0.02 -0.57 -0.04 1.21 0.43 3h3jA1 ILE 37 HG23 -0.40 -0.01 -0.18 -0.04 0.93 0.30 3h3jA1 ILE 37 HD13 -0.40 0.03 -0.41 -0.04 0.88 0.06 3h3jA1 ASP 38 H -0.07 0.47 0.15 -0.55 8.40 8.40 3h3jA1 ASP 38 HA -0.03 0.03 0.45 -0.75 4.63 4.32 3h3jA1 ASP 38 HB2 -0.03 0.06 -0.17 -0.04 2.71 2.53 3h3jA1 ASP 38 HB3 -0.03 0.14 -0.13 -0.04 2.70 2.65 3h3jA1 LEU 39 H -0.00 0.13 0.12 -0.55 8.37 8.08 3h3jA1 LEU 39 HA 0.01 0.16 0.54 -0.75 4.35 4.30 3h3jA1 LEU 39 HB2 0.01 -0.05 0.08 -0.04 1.64 1.63 3h3jA1 LEU 39 HB3 0.01 0.08 0.07 -0.04 1.64 1.77 3h3jA1 LEU 39 HG 0.02 -0.10 0.10 -0.04 1.64 1.62 3h3jA1 LEU 39 HD13 0.02 0.02 0.03 -0.04 0.93 0.95 3h3jA1 LEU 39 HD23 0.04 0.03 0.02 -0.04 0.89 0.94 3h3jA1 ASP 40 H -0.01 -0.01 -0.20 -0.55 8.40 7.63 3h3jA1 ASP 40 HA -0.01 0.18 0.63 -0.75 4.63 4.68 3h3jA1 ASP 40 HB2 -0.01 0.07 0.09 -0.04 2.71 2.82 3h3jA1 ASP 40 HB3 -0.01 -0.03 0.17 -0.04 2.70 2.79 3h3jA1 THR 41 H -0.01 0.45 0.20 -0.55 8.28 8.37 3h3jA1 THR 41 HA -0.02 0.07 0.28 -0.75 4.39 3.96 3h3jA1 THR 41 HB -0.02 0.03 0.11 -0.04 4.32 4.40 3h3jA1 THR 41 HG23 -0.01 0.08 0.09 -0.04 1.22 1.34 3h3jA1 GLU 42 H -0.01 0.09 -0.19 -0.55 8.60 7.94 3h3jA1 GLU 42 HA -0.01 0.16 0.50 -0.75 4.29 4.17 3h3jA1 GLU 42 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 3h3jA1 GLU 42 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 3h3jA1 GLU 42 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 3h3jA1 GLU 42 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 3h3jA1 LYS 43 H -0.02 0.08 -0.16 -0.55 8.42 7.77 3h3jA1 LYS 43 HA -0.03 0.09 0.43 -0.75 4.32 4.06 3h3jA1 LYS 43 HB2 -0.02 -0.00 0.09 -0.04 1.87 1.89 3h3jA1 LYS 43 HB3 -0.02 0.05 0.11 -0.04 1.79 1.88 3h3jA1 LYS 43 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.38 3h3jA1 LYS 43 HG3 -0.03 0.01 -0.21 -0.04 1.46 1.18 3h3jA1 LYS 43 HD2 -0.04 -0.00 0.04 -0.04 1.69 1.65 3h3jA1 LYS 43 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 3h3jA1 LYS 43 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.87 3h3jA1 LYS 43 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 3h3jA1 VAL 44 H -0.02 0.32 -0.29 -0.55 8.24 7.70 3h3jA1 VAL 44 HA -0.03 0.03 0.37 -0.75 4.13 3.75 3h3jA1 VAL 44 HB -0.03 0.10 0.12 -0.04 2.12 2.28 3h3jA1 VAL 44 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 3h3jA1 VAL 44 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.78 3h3jA1 ARG 45 H -0.02 0.61 -0.01 -0.55 8.46 8.48 3h3jA1 ARG 45 HA -0.03 0.01 0.43 -0.75 4.34 3.99 3h3jA1 ARG 45 HB2 -0.02 0.04 0.18 -0.04 1.90 2.07 3h3jA1 ARG 45 HB3 -0.02 0.07 0.16 -0.04 1.80 1.98 3h3jA1 ARG 45 HG2 -0.02 0.01 -0.11 -0.04 1.67 1.51 3h3jA1 ARG 45 HG3 -0.02 -0.02 0.08 -0.04 1.67 1.67 3h3jA1 ARG 45 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 3h3jA1 ARG 45 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.18 3h3jA1 GLY 46 H -0.03 0.52 -0.22 -0.55 8.43 8.16 3h3jA1 GLY 46 HA2 -0.04 0.04 0.42 -0.51 4.01 3.92 3h3jA1 GLY 46 HA3 -0.03 0.03 0.30 -0.51 4.01 3.80 3h3jA1 ASP 47 H -0.04 0.66 -0.04 -0.55 8.40 8.43 3h3jA1 ASP 47 HA -0.07 0.02 0.48 -0.75 4.63 4.31 3h3jA1 ASP 47 HB2 -0.04 0.11 0.16 -0.04 2.71 2.91 3h3jA1 ASP 47 HB3 -0.04 -0.04 -0.10 -0.04 2.70 2.48 3h3jA1 VAL 48 H -0.05 0.81 -0.08 -0.55 8.24 8.37 3h3jA1 VAL 48 HA -0.05 0.00 0.32 -0.75 4.13 3.65 3h3jA1 VAL 48 HB -0.05 0.09 0.09 -0.04 2.12 2.22 3h3jA1 VAL 48 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.65 3h3jA1 VAL 48 HG23 -0.03 -0.02 -0.19 -0.04 0.95 0.67 3h3jA1 MET 49 H -0.10 0.44 -0.26 -0.55 8.47 8.01 3h3jA1 MET 49 HA -0.25 0.05 0.43 -0.75 4.52 4.00 3h3jA1 MET 49 HB2 -0.10 0.11 0.19 -0.04 2.15 2.30 3h3jA1 MET 49 HB3 -0.17 -0.03 0.00 -0.04 2.03 1.80 3h3jA1 MET 49 HG2 -0.04 -0.02 0.04 -0.04 2.63 2.57 3h3jA1 MET 49 HG3 -0.05 0.11 0.10 -0.04 2.56 2.69 3h3jA1 MET 49 HE3 -0.01 0.02 -0.07 -0.04 2.10 2.00 3h3jA1 ASP 50 H -0.16 0.46 -0.07 -0.55 8.40 8.08 3h3jA1 ASP 50 HA -0.15 0.03 0.37 -0.75 4.63 4.12 3h3jA1 ASP 50 HB2 -0.08 0.11 0.17 -0.04 2.71 2.86 3h3jA1 ASP 50 HB3 -0.10 0.01 0.13 -0.04 2.70 2.69 3h3jA1 LEU 51 H -0.11 0.64 -0.14 -0.55 8.37 8.22 3h3jA1 LEU 51 HA 0.02 0.01 0.42 -0.75 4.35 4.04 3h3jA1 LEU 51 HB2 -0.04 0.09 0.09 -0.04 1.64 1.75 3h3jA1 LEU 51 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.52 3h3jA1 LEU 51 HG -0.04 0.04 0.03 -0.04 1.64 1.63 3h3jA1 LEU 51 HD13 -0.00 -0.04 -0.18 -0.04 0.93 0.67 3h3jA1 LEU 51 HD23 0.11 0.00 -0.12 -0.04 0.89 0.85 3h3jA1 LYS 52 H -0.14 0.61 -0.12 -0.55 8.42 8.22 3h3jA1 LYS 52 HA -0.02 0.01 0.47 -0.75 4.32 4.03 3h3jA1 LYS 52 HB2 -0.15 0.09 0.21 -0.04 1.87 1.99 3h3jA1 LYS 52 HB3 0.02 -0.05 0.08 -0.04 1.79 1.80 3h3jA1 LYS 52 HG2 -0.03 -0.15 0.18 -0.04 1.46 1.42 3h3jA1 LYS 52 HG3 -0.06 0.20 0.12 -0.04 1.46 1.67 3h3jA1 LYS 52 HD2 -0.00 -0.05 0.10 -0.04 1.69 1.70 3h3jA1 LYS 52 HD3 -0.02 0.24 0.17 -0.04 1.68 2.03 3h3jA1 LYS 52 HE2 -0.05 -0.04 -0.10 -0.04 2.99 2.75 3h3jA1 LYS 52 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 3h3jA1 HIS 53 H -0.19 0.41 -0.36 -0.55 8.41 7.73 3h3jA1 HIS 53 HA -0.02 0.03 0.45 -0.75 4.63 4.33 3h3jA1 HIS 53 HB2 0.01 0.12 0.10 -0.04 3.26 3.45 3h3jA1 HIS 53 HB3 0.01 -0.07 0.11 -0.04 3.20 3.20 3h3jA1 HIS 53 HD2 -0.02 -0.04 -0.12 -0.04 6.97 6.75 3h3jA1 HIS 53 HE1 -0.01 -0.09 -0.06 -0.04 7.75 7.55 3h3jA1 ALA 54 H 0.08 0.39 -0.33 -0.55 8.40 7.99 3h3jA1 ALA 54 HA 0.18 0.06 0.72 -0.75 4.34 4.54 3h3jA1 ALA 54 HB3 0.22 0.01 0.08 -0.04 1.41 1.68 3h3jA1 THR 55 H 0.03 0.37 -0.21 -0.55 8.28 7.92 3h3jA1 THR 55 HA 0.02 0.03 0.13 -0.75 4.39 3.81 3h3jA1 THR 55 HB -0.01 -0.06 0.21 -0.04 4.32 4.42 3h3jA1 THR 55 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 3h3jA1 PRO 56 HA -0.12 0.07 0.55 -0.51 4.44 4.43 3h3jA1 PRO 56 HB2 -0.67 0.02 -0.04 -0.04 2.28 1.55 3h3jA1 PRO 56 HB3 -0.25 -0.04 0.09 -0.04 2.02 1.77 3h3jA1 PRO 56 HG2 -0.16 -0.01 0.04 -0.04 2.03 1.86 3h3jA1 PRO 56 HG3 -0.10 -0.02 0.03 -0.04 2.03 1.90 3h3jA1 PRO 56 HD2 -0.14 0.26 -0.39 -0.04 3.68 3.36 3h3jA1 PRO 56 HD3 -0.04 0.28 0.01 -0.04 3.65 3.86 3h3jA1 TYR 57 H -0.08 0.47 -0.29 -0.55 8.29 7.84 3h3jA1 TYR 57 HA 0.01 0.15 0.80 -0.75 4.56 4.76 3h3jA1 TYR 57 HB2 0.02 0.09 0.05 -0.04 3.06 3.19 3h3jA1 TYR 57 HB3 0.01 -0.07 0.12 -0.04 2.98 3.00 3h3jA1 TYR 57 HD2 0.02 0.06 -0.00 -0.04 7.15 7.19 3h3jA1 TYR 57 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.77 3h3jA1 SER 58 H 0.03 0.20 -0.24 -0.55 8.46 7.90 3h3jA1 SER 58 HA 0.02 0.10 0.52 -0.75 4.49 4.37 3h3jA1 SER 58 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 3h3jA1 SER 58 HB3 -0.01 0.01 0.05 -0.04 3.93 3.93 3h3jA1 PRO 59 HA 0.01 0.01 0.33 -0.51 4.44 4.28 3h3jA1 PRO 59 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.23 3h3jA1 PRO 59 HB3 -0.00 -0.07 0.05 -0.04 2.02 1.96 3h3jA1 PRO 59 HG2 -0.02 0.07 -0.01 -0.04 2.03 2.03 3h3jA1 PRO 59 HG3 -0.01 -0.06 0.10 -0.04 2.03 2.02 3h3jA1 PRO 59 HD2 -0.02 0.10 0.03 -0.04 3.68 3.75 3h3jA1 PRO 59 HD3 -0.01 0.14 0.25 -0.04 3.65 3.99 3h3jA1 THR 60 H -0.01 0.22 -0.16 -0.55 8.28 7.78 3h3jA1 THR 60 HA -0.00 0.13 0.58 -0.75 4.39 4.35 3h3jA1 THR 60 HB -0.01 -0.11 0.10 -0.04 4.32 4.26 3h3jA1 THR 60 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.98 3h3jA1 THR 61 H -0.01 0.04 0.08 -0.55 8.28 7.85 3h3jA1 THR 61 HA -0.02 0.08 0.25 -0.75 4.39 3.94 3h3jA1 THR 61 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 3h3jA1 THR 61 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.00 3h3jA1 VAL 62 H -0.02 0.24 0.21 -0.55 8.24 8.11 3h3jA1 VAL 62 HA -0.04 0.19 0.79 -0.75 4.13 4.31 3h3jA1 VAL 62 HB -0.03 -0.05 0.13 -0.04 2.12 2.13 3h3jA1 VAL 62 HG13 -0.05 -0.05 -0.30 -0.04 0.97 0.53 3h3jA1 VAL 62 HG23 -0.05 0.15 -0.05 -0.04 0.95 0.96 3h3jA1 ARG 63 H -0.04 0.64 0.15 -0.55 8.46 8.65 3h3jA1 ARG 63 HA -0.02 0.13 0.91 -0.75 4.34 4.61 3h3jA1 ARG 63 HB2 -0.03 -0.02 0.25 -0.04 1.90 2.07 3h3jA1 ARG 63 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.74 3h3jA1 ARG 63 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.59 3h3jA1 ARG 63 HG3 -0.02 0.03 -0.11 -0.04 1.67 1.53 3h3jA1 ARG 63 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.15 3h3jA1 ARG 63 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3h3jA1 VAL 64 H -0.02 0.22 0.18 -0.55 8.24 8.08 3h3jA1 VAL 64 HA -0.03 0.31 1.07 -0.75 4.13 4.72 3h3jA1 VAL 64 HB -0.03 0.02 0.08 -0.04 2.12 2.15 3h3jA1 VAL 64 HG13 -0.03 -0.03 -0.10 -0.04 0.97 0.77 3h3jA1 VAL 64 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 3h3jA1 LYS 65 H -0.03 0.60 0.39 -0.55 8.42 8.83 3h3jA1 LYS 65 HA -0.03 0.09 0.58 -0.75 4.32 4.22 3h3jA1 LYS 65 HB2 -0.02 0.02 0.13 -0.04 1.87 1.96 3h3jA1 LYS 65 HB3 -0.02 0.11 -0.09 -0.04 1.79 1.75 3h3jA1 LYS 65 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.41 3h3jA1 LYS 65 HG3 -0.01 0.02 -0.17 -0.04 1.46 1.25 3h3jA1 LYS 65 HD2 -0.01 0.01 -0.27 -0.04 1.69 1.38 3h3jA1 LYS 65 HD3 -0.01 -0.01 -0.16 -0.04 1.68 1.46 3h3jA1 LYS 65 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 3h3jA1 LYS 65 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.87 3h3jA1 ALA 66 H -0.02 0.16 0.18 -0.55 8.40 8.17 3h3jA1 ALA 66 HA -0.04 0.12 0.76 -0.75 4.34 4.43 3h3jA1 ALA 66 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 3h3jA1 GLY 67 H -0.05 0.59 0.31 -0.55 8.43 8.72 3h3jA1 GLY 67 HA2 -0.03 0.21 0.86 -0.51 4.01 4.54 3h3jA1 GLY 67 HA3 -0.05 0.02 0.18 -0.51 4.01 3.65 3h3jA1 GLU 68 H -0.04 0.23 0.16 -0.55 8.60 8.41 3h3jA1 GLU 68 HA -0.17 0.16 0.52 -0.75 4.29 4.04 3h3jA1 GLU 68 HB2 0.02 -0.08 0.18 -0.04 2.09 2.16 3h3jA1 GLU 68 HB3 -0.02 0.13 0.05 -0.04 1.99 2.11 3h3jA1 GLU 68 HG2 -0.00 0.00 -0.04 -0.04 2.34 2.26 3h3jA1 GLU 68 HG3 0.03 -0.15 -0.08 -0.04 2.34 2.10 3h3jA1 TYR 69 H 0.02 0.19 0.11 -0.55 8.29 8.05 3h3jA1 TYR 69 HA -0.01 0.07 0.21 -0.75 4.56 4.08 3h3jA1 TYR 69 HB2 0.00 -0.01 0.09 -0.04 3.06 3.10 3h3jA1 TYR 69 HB3 0.01 0.26 -0.07 -0.04 2.98 3.14 3h3jA1 TYR 69 HD2 -0.02 0.03 -0.07 -0.04 7.15 7.06 3h3jA1 TYR 69 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 3h3jA1 SER 70 H 0.11 0.03 -0.26 -0.55 8.46 7.79 3h3jA1 SER 70 HA 0.11 0.16 0.36 -0.75 4.49 4.37 3h3jA1 SER 70 HB2 0.04 0.09 0.06 -0.04 3.95 4.10 3h3jA1 SER 70 HB3 0.06 0.01 0.07 -0.04 3.93 4.02 3h3jA1 ASP 71 H 0.06 0.31 -0.40 -0.55 8.40 7.83 3h3jA1 ASP 71 HA 0.16 0.09 0.41 -0.75 4.63 4.53 3h3jA1 ASP 71 HB2 -0.01 0.13 0.04 -0.04 2.71 2.83 3h3jA1 ASP 71 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 3h3jA1 CYS 72 H 0.10 0.64 -0.43 -0.55 8.50 8.26 3h3jA1 CYS 72 HA 0.00 0.03 0.47 -0.75 4.58 4.33 3h3jA1 CYS 72 HB2 0.09 0.19 0.08 -0.04 2.97 3.29 3h3jA1 CYS 72 HB3 -0.09 -0.03 0.05 -0.04 2.97 2.86 3h3jA1 HIS 73 H 0.26 0.37 -0.30 -0.55 8.41 8.20 3h3jA1 HIS 73 HA 0.12 0.07 -0.06 -0.75 4.63 4.00 3h3jA1 HIS 73 HB2 0.05 0.08 0.06 -0.04 3.26 3.41 3h3jA1 HIS 73 HB3 0.06 0.06 0.18 -0.04 3.20 3.45 3h3jA1 HIS 73 HD2 0.03 0.02 -0.17 -0.04 6.97 6.81 3h3jA1 HIS 73 HE1 0.03 -0.06 -0.05 -0.04 7.75 7.63 3h3jA1 ASP 74 H -0.67 0.08 -0.36 -0.55 8.40 6.91 3h3jA1 ASP 74 HA -0.10 0.30 0.91 -0.75 4.63 4.98 3h3jA1 ASP 74 HB2 -0.11 0.01 0.12 -0.04 2.71 2.68 3h3jA1 ASP 74 HB3 -0.28 0.00 -0.08 -0.04 2.70 2.31 3h3jA1 ALA 75 H 0.05 0.36 -0.40 -0.55 8.40 7.86 3h3jA1 ALA 75 HA 0.04 0.01 0.53 -0.75 4.34 4.17 3h3jA1 ALA 75 HB3 0.09 0.01 -0.01 -0.04 1.41 1.45 3h3jA1 ASP 76 H 0.14 0.37 0.36 -0.55 8.40 8.71 3h3jA1 ASP 76 HA 0.08 0.19 0.80 -0.75 4.63 4.95 3h3jA1 ASP 76 HB2 0.42 -0.01 0.20 -0.04 2.71 3.29 3h3jA1 ASP 76 HB3 0.25 0.02 0.10 -0.04 2.70 3.04 3h3jA1 LEU 77 H 0.22 0.34 0.31 -0.55 8.37 8.68 3h3jA1 LEU 77 HA 0.18 0.35 0.92 -0.75 4.35 5.04 3h3jA1 LEU 77 HB2 0.29 0.08 -0.15 -0.04 1.64 1.82 3h3jA1 LEU 77 HB3 0.32 -0.09 0.06 -0.04 1.64 1.88 3h3jA1 LEU 77 HG 0.14 -0.07 -0.40 -0.04 1.64 1.27 3h3jA1 LEU 77 HD13 0.09 0.07 -0.22 -0.04 0.93 0.83 3h3jA1 LEU 77 HD23 0.28 -0.02 -0.14 -0.04 0.89 0.97 3h3jA1 VAL 78 H -0.03 0.77 0.35 -0.55 8.24 8.77 3h3jA1 VAL 78 HA -0.09 0.27 1.13 -0.75 4.13 4.68 3h3jA1 VAL 78 HB -0.74 0.04 0.12 -0.04 2.12 1.49 3h3jA1 VAL 78 HG13 -0.03 -0.03 -0.18 -0.04 0.97 0.68 3h3jA1 VAL 78 HG23 -0.84 0.00 -0.14 -0.04 0.95 -0.07 3h3jA1 VAL 79 H 0.02 0.72 0.36 -0.55 8.24 8.79 3h3jA1 VAL 79 HA 0.04 0.35 1.13 -0.75 4.13 4.89 3h3jA1 VAL 79 HB 0.02 -0.07 0.14 -0.04 2.12 2.16 3h3jA1 VAL 79 HG13 -0.35 -0.02 -0.18 -0.04 0.97 0.38 3h3jA1 VAL 79 HG23 0.06 0.02 -0.17 -0.04 0.95 0.82 3h3jA1 ILE 80 H 0.06 0.60 0.38 -0.55 8.25 8.74 3h3jA1 ILE 80 HA -0.01 0.25 1.13 -0.75 4.18 4.80 3h3jA1 ILE 80 HB 0.08 -0.05 0.20 -0.04 1.89 2.08 3h3jA1 ILE 80 HG12 -0.05 0.00 -0.13 -0.04 1.49 1.27 3h3jA1 ILE 80 HG13 0.10 0.04 -0.27 -0.04 1.21 1.03 3h3jA1 ILE 80 HG23 -0.35 -0.02 0.02 -0.04 0.93 0.54 3h3jA1 ILE 80 HD13 -0.19 0.02 -0.07 -0.04 0.88 0.59 3h3jA1 CYS 81 H 0.02 0.82 0.39 -0.55 8.50 9.17 3h3jA1 CYS 81 HA 0.06 0.02 0.85 -0.75 4.58 4.76 3h3jA1 CYS 81 HB2 0.03 0.24 0.09 -0.04 2.97 3.29 3h3jA1 CYS 81 HB3 0.03 -0.17 0.13 -0.04 2.97 2.91 3h3jA1 ALA 82 H 0.05 0.15 0.09 -0.55 8.40 8.15 3h3jA1 ALA 82 HA 0.04 0.01 0.81 -0.75 4.34 4.44 3h3jA1 ALA 82 HB3 0.01 0.01 -0.03 -0.04 1.41 1.35 3h3jA1 GLY 83 H 0.05 0.10 0.20 -0.55 8.43 8.24 3h3jA1 GLY 83 HA2 0.08 0.01 0.28 -0.51 4.01 3.87 3h3jA1 GLY 83 HA3 0.12 0.26 0.91 -0.51 4.01 4.79 3h3jA1 ALA 84 H 0.05 0.13 0.14 -0.55 8.40 8.18 3h3jA1 ALA 84 HA 0.03 0.04 0.52 -0.75 4.34 4.18 3h3jA1 ALA 84 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 3h3jA1 ARG 85 H 0.03 0.12 0.21 -0.55 8.46 8.26 3h3jA1 ARG 85 HA 0.03 0.12 0.85 -0.75 4.34 4.59 3h3jA1 ARG 85 HB2 0.04 0.00 0.19 -0.04 1.90 2.08 3h3jA1 ARG 85 HB3 0.03 -0.04 0.09 -0.04 1.80 1.84 3h3jA1 ARG 85 HG2 0.02 -0.05 0.10 -0.04 1.67 1.70 3h3jA1 ARG 85 HG3 0.03 0.02 -0.03 -0.04 1.67 1.64 3h3jA1 ARG 85 HD2 0.03 0.07 0.02 -0.04 3.22 3.29 3h3jA1 ARG 85 HD3 0.04 0.10 0.08 -0.04 3.22 3.39 3h3jA1 GLN 86 H 0.03 0.05 0.12 -0.55 8.47 8.13 3h3jA1 GLN 86 HA 0.03 0.13 0.65 -0.75 4.36 4.42 3h3jA1 GLN 86 HB2 0.05 0.08 -0.13 -0.04 2.15 2.11 3h3jA1 GLN 86 HB3 0.04 -0.09 -0.11 -0.04 2.02 1.82 3h3jA1 GLN 86 HG2 0.05 -0.09 0.01 -0.04 2.40 2.33 3h3jA1 GLN 86 HG3 0.09 0.17 -0.28 -0.04 2.39 2.33 3h3jA1 GLN 86 HE21 0.08 -0.17 -0.05 -0.04 6.97 6.79 3h3jA1 GLN 86 HE22 0.27 0.47 -0.03 -0.04 7.69 8.36 3h3jA1 LYS 87 H 0.03 0.08 0.13 -0.55 8.42 8.10 3h3jA1 LYS 87 HA 0.03 0.23 0.85 -0.75 4.32 4.68 3h3jA1 LYS 87 HB2 0.01 0.02 0.03 -0.04 1.87 1.90 3h3jA1 LYS 87 HB3 0.02 0.08 0.15 -0.04 1.79 1.99 3h3jA1 LYS 87 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 3h3jA1 LYS 87 HG3 0.02 -0.09 0.01 -0.04 1.46 1.36 3h3jA1 LYS 87 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 3h3jA1 LYS 87 HD3 0.01 0.06 0.03 -0.04 1.68 1.73 3h3jA1 LYS 87 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 3h3jA1 LYS 87 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3h3jA1 PRO 88 HA 0.04 -0.00 0.48 -0.51 4.44 4.44 3h3jA1 PRO 88 HB2 0.01 0.02 0.03 -0.04 2.28 2.29 3h3jA1 PRO 88 HB3 0.02 0.05 0.07 -0.04 2.02 2.11 3h3jA1 PRO 88 HG2 0.02 0.06 0.09 -0.04 2.03 2.15 3h3jA1 PRO 88 HG3 0.03 0.12 0.04 -0.04 2.03 2.17 3h3jA1 PRO 88 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 3h3jA1 PRO 88 HD3 0.03 0.21 0.20 -0.04 3.65 4.04 3h3jA1 GLY 89 H -0.03 0.10 0.14 -0.55 8.43 8.10 3h3jA1 GLY 89 HA2 -0.09 -0.02 0.36 -0.51 4.01 3.76 3h3jA1 GLY 89 HA3 -0.04 0.15 0.58 -0.51 4.01 4.20 3h3jA1 GLU 90 H 0.01 0.63 -0.34 -0.55 8.60 8.35 3h3jA1 GLU 90 HA -0.01 0.12 0.75 -0.75 4.29 4.39 3h3jA1 GLU 90 HB2 0.04 -0.07 0.01 -0.04 2.09 2.02 3h3jA1 GLU 90 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 3h3jA1 GLU 90 HG2 0.00 0.05 -0.09 -0.04 2.34 2.27 3h3jA1 GLU 90 HG3 0.02 0.16 -0.01 -0.04 2.34 2.47 3h3jA1 THR 91 H 0.01 0.11 0.19 -0.55 8.28 8.04 3h3jA1 THR 91 HA 0.18 0.24 0.84 -0.75 4.39 4.88 3h3jA1 THR 91 HB 0.06 -0.10 0.22 -0.04 4.32 4.46 3h3jA1 THR 91 HG23 -0.01 0.07 0.05 -0.04 1.22 1.28 3h3jA1 ARG 92 H 0.04 0.15 0.21 -0.55 8.46 8.30 3h3jA1 ARG 92 HA 0.02 0.19 0.52 -0.75 4.34 4.32 3h3jA1 ARG 92 HB2 -0.02 -0.01 0.17 -0.04 1.90 2.00 3h3jA1 ARG 92 HB3 0.00 -0.07 0.14 -0.04 1.80 1.83 3h3jA1 ARG 92 HG2 -0.02 0.05 0.05 -0.04 1.67 1.71 3h3jA1 ARG 92 HG3 -0.04 -0.01 0.13 -0.04 1.67 1.70 3h3jA1 ARG 92 HD2 -0.18 0.09 0.19 -0.04 3.22 3.28 3h3jA1 ARG 92 HD3 -0.01 -0.09 0.12 -0.04 3.22 3.19 3h3jA1 LEU 93 H 0.00 0.07 0.00 -0.55 8.37 7.90 3h3jA1 LEU 93 HA -0.02 0.09 0.51 -0.75 4.35 4.18 3h3jA1 LEU 93 HB2 -0.01 -0.06 0.12 -0.04 1.64 1.65 3h3jA1 LEU 93 HB3 -0.02 0.13 -0.04 -0.04 1.64 1.67 3h3jA1 LEU 93 HG -0.04 0.10 0.07 -0.04 1.64 1.73 3h3jA1 LEU 93 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 3h3jA1 LEU 93 HD23 -0.03 0.02 0.02 -0.04 0.89 0.85 3h3jA1 ASP 94 H 0.00 0.09 -0.49 -0.55 8.40 7.45 3h3jA1 ASP 94 HA -0.00 0.10 0.41 -0.75 4.63 4.38 3h3jA1 ASP 94 HB2 0.01 0.24 0.04 -0.04 2.71 2.96 3h3jA1 ASP 94 HB3 0.00 0.04 0.05 -0.04 2.70 2.76 3h3jA1 LEU 95 H -0.00 0.36 -0.63 -0.55 8.37 7.55 3h3jA1 LEU 95 HA 0.00 0.12 0.52 -0.75 4.35 4.24 3h3jA1 LEU 95 HB2 -0.01 0.14 -0.09 -0.04 1.64 1.64 3h3jA1 LEU 95 HB3 0.00 -0.03 0.07 -0.04 1.64 1.65 3h3jA1 LEU 95 HG 0.01 -0.04 -0.11 -0.04 1.64 1.46 3h3jA1 LEU 95 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 3h3jA1 LEU 95 HD23 0.02 0.00 -0.37 -0.04 0.89 0.50 3h3jA1 VAL 96 H -0.01 0.46 -0.27 -0.55 8.24 7.87 3h3jA1 VAL 96 HA -0.04 0.04 0.15 -0.75 4.13 3.53 3h3jA1 VAL 96 HB -0.02 0.01 0.04 -0.04 2.12 2.12 3h3jA1 VAL 96 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.86 3h3jA1 VAL 96 HG23 -0.03 0.08 0.22 -0.04 0.95 1.18 3h3jA1 SER 97 H -0.00 0.19 -0.07 -0.55 8.46 8.04 3h3jA1 SER 97 HA 0.02 0.06 0.39 -0.75 4.49 4.21 3h3jA1 SER 97 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 3h3jA1 SER 97 HB3 0.01 0.04 0.06 -0.04 3.93 4.01 3h3jA1 LYS 98 H 0.01 0.17 -0.11 -0.55 8.42 7.94 3h3jA1 LYS 98 HA 0.03 0.08 0.46 -0.75 4.32 4.13 3h3jA1 LYS 98 HB2 0.02 0.02 0.15 -0.04 1.87 2.01 3h3jA1 LYS 98 HB3 0.02 0.08 0.14 -0.04 1.79 1.99 3h3jA1 LYS 98 HG2 0.03 -0.08 -0.02 -0.04 1.46 1.35 3h3jA1 LYS 98 HG3 0.03 0.01 0.09 -0.04 1.46 1.55 3h3jA1 LYS 98 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3h3jA1 LYS 98 HD3 0.02 0.04 0.04 -0.04 1.68 1.73 3h3jA1 LYS 98 HE2 0.02 0.02 0.07 -0.04 2.99 3.06 3h3jA1 LYS 98 HE3 0.02 -0.05 0.04 -0.04 2.99 2.96 3h3jA1 ASN 99 H 0.01 0.56 -0.08 -0.55 8.53 8.47 3h3jA1 ASN 99 HA 0.09 -0.02 0.54 -0.75 4.76 4.62 3h3jA1 ASN 99 HB2 -0.05 0.15 0.08 -0.04 2.88 3.02 3h3jA1 ASN 99 HB3 -0.08 -0.04 0.02 -0.04 2.79 2.64 3h3jA1 ASN 99 HD21 0.03 0.29 0.16 -0.04 7.03 7.46 3h3jA1 ASN 99 HD22 -0.02 0.57 0.17 -0.04 7.74 8.42 3h3jA1 LEU 100 H 0.02 0.59 -0.10 -0.55 8.37 8.33 3h3jA1 LEU 100 HA 0.11 0.03 0.56 -0.75 4.35 4.30 3h3jA1 LEU 100 HB2 0.06 0.10 0.16 -0.04 1.64 1.92 3h3jA1 LEU 100 HB3 0.16 -0.00 -0.07 -0.04 1.64 1.68 3h3jA1 LEU 100 HG -0.03 0.03 -0.00 -0.04 1.64 1.60 3h3jA1 LEU 100 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 3h3jA1 LEU 100 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.77 3h3jA1 LYS 101 H 0.07 0.44 -0.18 -0.55 8.42 8.20 3h3jA1 LYS 101 HA 0.04 0.09 0.54 -0.75 4.32 4.24 3h3jA1 LYS 101 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 3h3jA1 LYS 101 HB3 0.04 0.14 0.22 -0.04 1.79 2.15 3h3jA1 LYS 101 HG2 0.03 -0.03 -0.09 -0.04 1.46 1.33 3h3jA1 LYS 101 HG3 0.01 -0.04 -0.15 -0.04 1.46 1.24 3h3jA1 LYS 101 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3h3jA1 LYS 101 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 3h3jA1 LYS 101 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 3h3jA1 LYS 101 HE3 0.01 0.01 0.03 -0.04 2.99 3.01 3h3jA1 ILE 102 H 0.11 0.37 -0.13 -0.55 8.25 8.05 3h3jA1 ILE 102 HA 0.06 0.03 0.47 -0.75 4.18 3.99 3h3jA1 ILE 102 HB 0.21 0.10 0.18 -0.04 1.89 2.34 3h3jA1 ILE 102 HG12 0.06 -0.04 0.04 -0.04 1.49 1.51 3h3jA1 ILE 102 HG13 0.07 0.13 0.11 -0.04 1.21 1.49 3h3jA1 ILE 102 HG23 0.09 -0.03 -0.15 -0.04 0.93 0.80 3h3jA1 ILE 102 HD13 0.07 -0.04 -0.00 -0.04 0.88 0.87 3h3jA1 PHE 103 H 0.43 0.60 -0.14 -0.55 8.34 8.68 3h3jA1 PHE 103 HA 0.05 -0.08 0.44 -0.75 4.62 4.28 3h3jA1 PHE 103 HB2 0.14 0.12 0.14 -0.04 3.15 3.52 3h3jA1 PHE 103 HB3 0.19 0.03 -0.07 -0.04 3.06 3.17 3h3jA1 PHE 103 HD2 -0.02 0.05 -0.01 -0.04 7.28 7.26 3h3jA1 PHE 103 HE2 -0.03 0.07 -0.03 -0.04 7.38 7.35 3h3jA1 PHE 103 HZ -0.01 -0.12 -0.01 -0.04 7.32 7.14 3h3jA1 LYS 104 H 0.14 0.48 -0.29 -0.55 8.42 8.20 3h3jA1 LYS 104 HA -0.54 0.06 0.37 -0.75 4.32 3.46 3h3jA1 LYS 104 HB2 -0.24 0.12 0.18 -0.04 1.87 1.88 3h3jA1 LYS 104 HB3 -0.17 0.02 0.06 -0.04 1.79 1.66 3h3jA1 LYS 104 HG2 -0.39 -0.02 0.01 -0.04 1.46 1.01 3h3jA1 LYS 104 HG3 -1.19 0.02 0.07 -0.04 1.46 0.32 3h3jA1 LYS 104 HD2 -0.18 -0.05 0.02 -0.04 1.69 1.43 3h3jA1 LYS 104 HD3 -0.26 0.01 0.02 -0.04 1.68 1.41 3h3jA1 LYS 104 HE2 -0.34 0.12 0.06 -0.04 2.99 2.79 3h3jA1 LYS 104 HE3 -0.20 -0.03 0.02 -0.04 2.99 2.74 3h3jA1 SER 105 H -0.03 0.33 -0.32 -0.55 8.46 7.89 3h3jA1 SER 105 HA -0.11 0.08 0.49 -0.75 4.49 4.20 3h3jA1 SER 105 HB2 -0.05 0.02 0.10 -0.04 3.95 3.98 3h3jA1 SER 105 HB3 -0.02 0.13 0.22 -0.04 3.93 4.22 3h3jA1 ILE 106 H -0.06 0.62 0.09 -0.55 8.25 8.34 3h3jA1 ILE 106 HA -0.11 -0.02 0.36 -0.75 4.18 3.67 3h3jA1 ILE 106 HB -0.28 0.03 0.11 -0.04 1.89 1.71 3h3jA1 ILE 106 HG12 0.07 -0.06 -0.01 -0.04 1.49 1.45 3h3jA1 ILE 106 HG13 -0.04 0.20 0.06 -0.04 1.21 1.40 3h3jA1 ILE 106 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 3h3jA1 ILE 106 HD13 -0.11 -0.04 -0.09 -0.04 0.88 0.61 3h3jA1 VAL 107 H -0.08 0.67 -0.05 -0.55 8.24 8.23 3h3jA1 VAL 107 HA -0.01 -0.03 0.31 -0.75 4.13 3.64 3h3jA1 VAL 107 HB 0.08 0.16 0.03 -0.04 2.12 2.34 3h3jA1 VAL 107 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.74 3h3jA1 VAL 107 HG23 -0.16 -0.04 0.02 -0.04 0.95 0.73 3h3jA1 GLY 108 H -0.09 0.33 -0.45 -0.55 8.43 7.67 3h3jA1 GLY 108 HA2 -0.04 0.09 0.40 -0.51 4.01 3.96 3h3jA1 GLY 108 HA3 -0.10 0.10 0.32 -0.51 4.01 3.82 3h3jA1 GLU 109 H -0.23 0.49 -0.12 -0.55 8.60 8.19 3h3jA1 GLU 109 HA -0.23 0.04 0.45 -0.75 4.29 3.79 3h3jA1 GLU 109 HB2 -1.13 0.08 0.14 -0.04 2.09 1.14 3h3jA1 GLU 109 HB3 -1.30 -0.14 0.03 -0.04 1.99 0.54 3h3jA1 GLU 109 HG2 -0.32 0.24 0.11 -0.04 2.34 2.32 3h3jA1 GLU 109 HG3 -0.59 -0.12 -0.01 -0.04 2.34 1.58 3h3jA1 VAL 110 H -0.06 0.54 -0.15 -0.55 8.24 8.02 3h3jA1 VAL 110 HA 0.15 -0.00 0.53 -0.75 4.13 4.06 3h3jA1 VAL 110 HB 0.24 0.13 0.10 -0.04 2.12 2.55 3h3jA1 VAL 110 HG13 -0.20 -0.00 -0.17 -0.04 0.97 0.56 3h3jA1 VAL 110 HG23 0.18 0.01 -0.04 -0.04 0.95 1.06 3h3jA1 MET 111 H 0.11 0.60 -0.06 -0.55 8.47 8.57 3h3jA1 MET 111 HA 0.23 0.10 0.38 -0.75 4.52 4.47 3h3jA1 MET 111 HB2 0.08 0.04 0.14 -0.04 2.15 2.36 3h3jA1 MET 111 HB3 0.11 0.02 0.08 -0.04 2.03 2.20 3h3jA1 MET 111 HG2 0.21 0.15 0.08 -0.04 2.63 3.04 3h3jA1 MET 111 HG3 0.15 0.10 0.08 -0.04 2.56 2.85 3h3jA1 MET 111 HE3 0.16 0.07 0.03 -0.04 2.10 2.32 3h3jA1 ALA 112 H 0.02 0.40 -0.31 -0.55 8.40 7.97 3h3jA1 ALA 112 HA 0.03 0.06 0.41 -0.75 4.34 4.08 3h3jA1 ALA 112 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 3h3jA1 SER 113 H 0.09 0.34 -0.52 -0.55 8.46 7.82 3h3jA1 SER 113 HA 0.08 0.02 0.51 -0.75 4.49 4.34 3h3jA1 SER 113 HB2 0.15 -0.10 0.11 -0.04 3.95 4.08 3h3jA1 SER 113 HB3 0.14 -0.01 0.02 -0.04 3.93 4.04 3h3jA1 LYS 114 H 0.11 0.49 -0.44 -0.55 8.42 8.03 3h3jA1 LYS 114 HA 0.07 0.07 0.28 -0.75 4.32 3.99 3h3jA1 LYS 114 HB2 0.11 0.25 0.48 -0.04 1.87 2.66 3h3jA1 LYS 114 HB3 0.06 -0.07 0.20 -0.04 1.79 1.94 3h3jA1 LYS 114 HG2 0.05 0.01 -0.52 -0.04 1.46 0.96 3h3jA1 LYS 114 HG3 0.04 -0.10 -0.05 -0.04 1.46 1.31 3h3jA1 LYS 114 HD2 0.05 0.13 -0.06 -0.04 1.69 1.76 3h3jA1 LYS 114 HD3 0.03 -0.08 -0.03 -0.04 1.68 1.55 3h3jA1 LYS 114 HE2 0.04 0.09 0.07 -0.04 2.99 3.14 3h3jA1 LYS 114 HE3 0.02 -0.04 0.02 -0.04 2.99 2.96 3h3jA1 PHE 115 H 0.25 0.04 -0.30 -0.55 8.34 7.77 3h3jA1 PHE 115 HA -0.01 0.20 0.40 -0.75 4.62 4.46 3h3jA1 PHE 115 HB2 0.01 -0.04 -0.08 -0.04 3.15 3.00 3h3jA1 PHE 115 HB3 0.02 -0.02 -0.14 -0.04 3.06 2.89 3h3jA1 PHE 115 HD2 -0.12 0.18 -0.14 -0.04 7.28 7.16 3h3jA1 PHE 115 HE2 -0.72 0.02 -0.44 -0.04 7.38 6.21 3h3jA1 PHE 115 HZ -0.39 0.16 -0.34 -0.04 7.32 6.72 3h3jA1 ASP 116 H -0.58 0.21 0.08 -0.55 8.40 7.56 3h3jA1 ASP 116 HA -0.41 0.13 0.65 -0.75 4.63 4.24 3h3jA1 ASP 116 HB2 -0.13 0.14 -0.12 -0.04 2.71 2.56 3h3jA1 ASP 116 HB3 -0.18 -0.03 0.18 -0.04 2.70 2.63 3h3jA1 GLY 117 H -2.79 -0.01 -0.14 -0.55 8.43 4.95 3h3jA1 GLY 117 HA2 -0.30 0.22 0.98 -0.51 4.01 4.40 3h3jA1 GLY 117 HA3 -0.35 0.06 0.36 -0.51 4.01 3.57 3h3jA1 ILE 118 H 0.08 0.52 0.27 -0.55 8.25 8.57 3h3jA1 ILE 118 HA 0.07 0.33 1.03 -0.75 4.18 4.87 3h3jA1 ILE 118 HB 0.03 -0.05 0.13 -0.04 1.89 1.96 3h3jA1 ILE 118 HG12 -0.00 0.06 -0.11 -0.04 1.49 1.40 3h3jA1 ILE 118 HG13 -0.05 -0.05 -0.23 -0.04 1.21 0.84 3h3jA1 ILE 118 HG23 0.08 -0.03 -0.15 -0.04 0.93 0.78 3h3jA1 ILE 118 HD13 -0.11 -0.00 -0.12 -0.04 0.88 0.60 3h3jA1 PHE 119 H 0.32 0.81 0.40 -0.55 8.34 9.31 3h3jA1 PHE 119 HA 0.12 0.19 1.12 -0.75 4.62 5.29 3h3jA1 PHE 119 HB2 0.14 0.04 0.21 -0.04 3.15 3.50 3h3jA1 PHE 119 HB3 0.09 -0.11 -0.05 -0.04 3.06 2.95 3h3jA1 PHE 119 HD2 0.10 0.04 -0.04 -0.04 7.28 7.34 3h3jA1 PHE 119 HE2 0.06 0.00 -0.09 -0.04 7.38 7.31 3h3jA1 PHE 119 HZ 0.08 0.02 -0.08 -0.04 7.32 7.31 3h3jA1 LEU 120 H 0.20 0.71 0.38 -0.55 8.37 9.10 3h3jA1 LEU 120 HA 0.11 0.31 0.96 -0.75 4.35 4.98 3h3jA1 LEU 120 HB2 0.08 0.09 -0.18 -0.04 1.64 1.60 3h3jA1 LEU 120 HB3 0.05 -0.04 0.03 -0.04 1.64 1.63 3h3jA1 LEU 120 HG -0.03 -0.12 -0.30 -0.04 1.64 1.14 3h3jA1 LEU 120 HD13 0.03 0.01 -0.20 -0.04 0.93 0.74 3h3jA1 LEU 120 HD23 -0.00 -0.00 -0.12 -0.04 0.89 0.72 3h3jA1 VAL 121 H 0.07 0.68 0.40 -0.55 8.24 8.83 3h3jA1 VAL 121 HA 0.11 0.10 1.02 -0.75 4.13 4.60 3h3jA1 VAL 121 HB 0.03 -0.04 0.14 -0.04 2.12 2.21 3h3jA1 VAL 121 HG13 0.10 -0.03 -0.23 -0.04 0.97 0.78 3h3jA1 VAL 121 HG23 0.15 0.04 -0.15 -0.04 0.95 0.95 3h3jA1 ALA 122 H 0.07 0.61 0.42 -0.55 8.40 8.96 3h3jA1 ALA 122 HA -0.03 0.03 0.98 -0.75 4.34 4.56 3h3jA1 ALA 122 HB3 -0.02 0.00 0.02 -0.04 1.41 1.38 3h3jA1 THR 123 H 0.13 0.22 0.21 -0.55 8.28 8.29 3h3jA1 THR 123 HA 0.06 -0.01 0.28 -0.75 4.39 3.96 3h3jA1 THR 123 HB 0.03 -0.04 -0.05 -0.04 4.32 4.22 3h3jA1 THR 123 HG23 0.09 0.04 -0.08 -0.04 1.22 1.24 3h3jA1 ASN 124 H 0.01 0.15 0.14 -0.55 8.53 8.29 3h3jA1 ASN 124 HA -0.01 -0.07 0.62 -0.75 4.76 4.54 3h3jA1 ASN 124 HB2 0.02 0.06 0.17 -0.04 2.88 3.09 3h3jA1 ASN 124 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 3h3jA1 ASN 124 HD21 0.14 -0.01 0.04 -0.04 7.03 7.15 3h3jA1 ASN 124 HD22 0.05 0.02 0.06 -0.04 7.74 7.82 3h3jA1 PRO 125 HA 0.01 0.00 0.43 -0.51 4.44 4.37 3h3jA1 PRO 125 HB2 -0.03 -0.08 0.01 -0.04 2.28 2.14 3h3jA1 PRO 125 HB3 -0.02 -0.02 -0.20 -0.04 2.02 1.74 3h3jA1 PRO 125 HG2 -0.07 -0.05 0.12 -0.04 2.03 1.99 3h3jA1 PRO 125 HG3 -0.04 0.07 0.11 -0.04 2.03 2.13 3h3jA1 PRO 125 HD2 -0.10 0.11 0.08 -0.04 3.68 3.73 3h3jA1 PRO 125 HD3 -0.04 0.12 0.16 -0.04 3.65 3.84 3h3jA1 VAL 126 H 0.06 0.15 0.19 -0.55 8.24 8.09 3h3jA1 VAL 126 HA -0.07 0.45 0.12 -0.75 4.13 3.88 3h3jA1 VAL 126 HB -0.02 0.23 0.04 -0.04 2.12 2.32 3h3jA1 VAL 126 HG13 -0.02 -0.01 0.10 -0.04 0.97 0.99 3h3jA1 VAL 126 HG23 -0.05 -0.04 -0.02 -0.04 0.95 0.80 3h3jA1 ASP 127 H 0.01 0.04 -0.09 -0.55 8.40 7.80 3h3jA1 ASP 127 HA 0.04 0.07 0.36 -0.75 4.63 4.34 3h3jA1 ASP 127 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 3h3jA1 ASP 127 HB3 0.04 0.41 -0.06 -0.04 2.70 3.05 3h3jA1 ILE 128 H -0.05 0.07 -0.17 -0.55 8.25 7.55 3h3jA1 ILE 128 HA -0.04 0.13 0.54 -0.75 4.18 4.05 3h3jA1 ILE 128 HB -0.08 0.02 0.12 -0.04 1.89 1.91 3h3jA1 ILE 128 HG12 -0.10 0.12 0.04 -0.04 1.49 1.51 3h3jA1 ILE 128 HG13 -0.06 -0.14 0.00 -0.04 1.21 0.97 3h3jA1 ILE 128 HG23 -0.08 0.02 -0.12 -0.04 0.93 0.72 3h3jA1 ILE 128 HD13 -0.06 0.01 0.03 -0.04 0.88 0.81 3h3jA1 LEU 129 H -0.16 0.49 -0.18 -0.55 8.37 7.97 3h3jA1 LEU 129 HA -0.34 0.06 0.35 -0.75 4.35 3.66 3h3jA1 LEU 129 HB2 -0.30 0.11 -0.13 -0.04 1.64 1.28 3h3jA1 LEU 129 HB3 -0.87 -0.04 -0.13 -0.04 1.64 0.56 3h3jA1 LEU 129 HG -0.27 0.02 -0.32 -0.04 1.64 1.03 3h3jA1 LEU 129 HD13 -0.48 0.06 -0.57 -0.04 0.93 -0.10 3h3jA1 LEU 129 HD23 -0.65 -0.02 -0.27 -0.04 0.89 -0.09 3h3jA1 ALA 130 H -0.16 0.53 -0.21 -0.55 8.40 8.02 3h3jA1 ALA 130 HA -0.20 0.07 0.46 -0.75 4.34 3.91 3h3jA1 ALA 130 HB3 -0.30 0.00 -0.04 -0.04 1.41 1.03 3h3jA1 TYR 131 H -0.20 0.48 -0.19 -0.55 8.29 7.83 3h3jA1 TYR 131 HA -0.32 0.03 0.41 -0.75 4.56 3.93 3h3jA1 TYR 131 HB2 0.02 -0.09 0.14 -0.04 3.06 3.08 3h3jA1 TYR 131 HB3 -0.08 0.15 0.16 -0.04 2.98 3.17 3h3jA1 TYR 131 HD2 0.11 -0.06 -0.21 -0.04 7.15 6.94 3h3jA1 TYR 131 HE2 0.14 -0.02 -0.15 -0.04 6.85 6.77 3h3jA1 ALA 132 H -0.11 0.55 -0.17 -0.55 8.40 8.12 3h3jA1 ALA 132 HA -0.50 0.04 0.37 -0.75 4.34 3.49 3h3jA1 ALA 132 HB3 -0.47 0.01 0.03 -0.04 1.41 0.94 3h3jA1 THR 133 H -0.20 0.51 -0.29 -0.55 8.28 7.75 3h3jA1 THR 133 HA -0.13 -0.00 0.38 -0.75 4.39 3.89 3h3jA1 THR 133 HB -0.14 0.11 0.10 -0.04 4.32 4.35 3h3jA1 THR 133 HG23 -0.55 -0.01 -0.10 -0.04 1.22 0.52 3h3jA1 TRP 134 H -0.08 0.50 -0.23 -0.55 7.97 7.61 3h3jA1 TRP 134 HA -0.07 0.06 0.42 -0.75 4.62 4.27 3h3jA1 TRP 134 HB2 -0.12 -0.03 0.05 -0.04 3.23 3.09 3h3jA1 TRP 134 HB3 -0.36 0.11 0.17 -0.04 3.23 3.11 3h3jA1 TRP 134 HD1 0.06 0.12 -0.23 -0.04 7.22 7.12 3h3jA1 TRP 134 HE1 0.02 -0.12 -0.03 -0.04 10.20 10.03 3h3jA1 TRP 134 HE3 -0.90 0.06 -0.02 -0.04 7.59 6.69 3h3jA1 TRP 134 HZ2 -0.00 -0.02 -0.04 -0.04 7.44 7.34 3h3jA1 TRP 134 HZ3 -0.24 -0.02 -0.06 -0.04 7.13 6.77 3h3jA1 TRP 134 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.11 3h3jA1 LYS 135 H -0.26 0.57 -0.05 -0.55 8.42 8.12 3h3jA1 LYS 135 HA -0.70 0.05 0.41 -0.75 4.32 3.33 3h3jA1 LYS 135 HB2 -0.36 0.04 0.12 -0.04 1.87 1.64 3h3jA1 LYS 135 HB3 -0.18 0.02 -0.03 -0.04 1.79 1.56 3h3jA1 LYS 135 HG2 -0.57 -0.05 -0.02 -0.04 1.46 0.78 3h3jA1 LYS 135 HG3 -0.11 -0.03 -0.01 -0.04 1.46 1.27 3h3jA1 LYS 135 HD2 -0.27 0.02 0.02 -0.04 1.69 1.42 3h3jA1 LYS 135 HD3 -0.73 0.06 0.07 -0.04 1.68 1.04 3h3jA1 LYS 135 HE2 -0.42 0.02 -0.01 -0.04 2.99 2.54 3h3jA1 LYS 135 HE3 -1.21 -0.03 -0.05 -0.04 2.99 1.66 3h3jA1 PHE 136 H -0.34 0.91 0.03 -0.55 8.34 8.39 3h3jA1 PHE 136 HA -0.08 0.03 0.39 -0.75 4.62 4.20 3h3jA1 PHE 136 HB2 -0.07 -0.01 0.02 -0.04 3.15 3.04 3h3jA1 PHE 136 HB3 -0.05 -0.04 -0.01 -0.04 3.06 2.92 3h3jA1 PHE 136 HD2 -0.00 -0.01 -0.23 -0.04 7.28 7.00 3h3jA1 PHE 136 HE2 0.04 0.03 -0.03 -0.04 7.38 7.38 3h3jA1 PHE 136 HZ 0.02 -0.04 -0.10 -0.04 7.32 7.16 3h3jA1 SER 137 H -0.05 0.36 -0.45 -0.55 8.46 7.77 3h3jA1 SER 137 HA 0.08 0.07 0.37 -0.75 4.49 4.26 3h3jA1 SER 137 HB2 0.31 -0.03 0.05 -0.04 3.95 4.24 3h3jA1 SER 137 HB3 -0.07 -0.05 0.08 -0.04 3.93 3.85 3h3jA1 GLY 138 H -0.18 0.37 -0.19 -0.55 8.43 7.89 3h3jA1 GLY 138 HA2 -0.26 -0.02 0.30 -0.51 4.01 3.53 3h3jA1 GLY 138 HA3 -0.08 0.04 0.55 -0.51 4.01 4.01 3h3jA1 LEU 139 H 0.02 0.01 -0.32 -0.55 8.37 7.54 3h3jA1 LEU 139 HA 0.07 0.14 0.46 -0.75 4.35 4.26 3h3jA1 LEU 139 HB2 0.25 -0.09 -0.04 -0.04 1.64 1.71 3h3jA1 LEU 139 HB3 0.18 0.06 -0.01 -0.04 1.64 1.83 3h3jA1 LEU 139 HG 0.23 0.01 -0.11 -0.04 1.64 1.73 3h3jA1 LEU 139 HD13 0.33 0.01 -0.10 -0.04 0.93 1.13 3h3jA1 LEU 139 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 3h3jA1 PRO 140 HA 0.27 0.06 0.47 -0.51 4.44 4.72 3h3jA1 PRO 140 HB2 0.10 -0.09 -0.01 -0.04 2.28 2.24 3h3jA1 PRO 140 HB3 0.10 0.01 0.13 -0.04 2.02 2.23 3h3jA1 PRO 140 HG2 0.05 0.08 0.09 -0.04 2.03 2.21 3h3jA1 PRO 140 HG3 0.06 0.06 0.11 -0.04 2.03 2.23 3h3jA1 PRO 140 HD2 0.09 0.14 0.18 -0.04 3.68 4.04 3h3jA1 PRO 140 HD3 0.06 0.21 0.23 -0.04 3.65 4.11 3h3jA1 LYS 141 H 0.26 0.13 0.17 -0.55 8.42 8.44 3h3jA1 LYS 141 HA 0.09 0.12 0.32 -0.75 4.32 4.09 3h3jA1 LYS 141 HB2 -0.36 -0.07 0.10 -0.04 1.87 1.50 3h3jA1 LYS 141 HB3 -0.31 0.02 0.12 -0.04 1.79 1.58 3h3jA1 LYS 141 HG2 0.01 -0.06 0.11 -0.04 1.46 1.49 3h3jA1 LYS 141 HG3 -0.07 0.09 -0.16 -0.04 1.46 1.27 3h3jA1 LYS 141 HD2 -0.21 0.03 -0.04 -0.04 1.69 1.43 3h3jA1 LYS 141 HD3 -0.12 -0.01 -0.01 -0.04 1.68 1.51 3h3jA1 LYS 141 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 3h3jA1 LYS 141 HE3 -0.06 0.04 -0.02 -0.04 2.99 2.92 3h3jA1 GLU 142 H 0.06 0.06 -0.20 -0.55 8.60 7.98 3h3jA1 GLU 142 HA 0.01 0.05 0.50 -0.75 4.29 4.10 3h3jA1 GLU 142 HB2 0.03 -0.03 0.01 -0.04 2.09 2.06 3h3jA1 GLU 142 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 3h3jA1 GLU 142 HG2 0.00 -0.01 0.04 -0.04 2.34 2.34 3h3jA1 GLU 142 HG3 -0.01 0.15 0.08 -0.04 2.34 2.52 3h3jA1 ARG 143 H 0.13 0.41 -0.46 -0.55 8.46 7.99 3h3jA1 ARG 143 HA 0.08 0.16 0.77 -0.75 4.34 4.59 3h3jA1 ARG 143 HB2 0.12 0.05 0.07 -0.04 1.90 2.10 3h3jA1 ARG 143 HB3 0.08 0.12 0.24 -0.04 1.80 2.20 3h3jA1 ARG 143 HG2 0.00 0.06 -0.09 -0.04 1.67 1.60 3h3jA1 ARG 143 HG3 0.03 -0.11 -0.21 -0.04 1.67 1.35 3h3jA1 ARG 143 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 3h3jA1 ARG 143 HD3 0.03 -0.10 0.02 -0.04 3.22 3.12 3h3jA1 VAL 144 H 0.19 0.43 -0.26 -0.55 8.24 8.05 3h3jA1 VAL 144 HA 0.28 0.14 0.96 -0.75 4.13 4.76 3h3jA1 VAL 144 HB 0.33 -0.03 0.07 -0.04 2.12 2.44 3h3jA1 VAL 144 HG13 0.03 -0.05 -0.19 -0.04 0.97 0.72 3h3jA1 VAL 144 HG23 0.37 0.02 -0.28 -0.04 0.95 1.02 3h3jA1 ILE 145 H 0.18 0.65 0.25 -0.55 8.25 8.77 3h3jA1 ILE 145 HA 0.20 0.24 0.98 -0.75 4.18 4.85 3h3jA1 ILE 145 HB 0.09 -0.03 0.09 -0.04 1.89 2.00 3h3jA1 ILE 145 HG12 0.07 0.03 -0.16 -0.04 1.49 1.39 3h3jA1 ILE 145 HG13 0.11 -0.00 -0.38 -0.04 1.21 0.90 3h3jA1 ILE 145 HG23 0.06 -0.00 -0.14 -0.04 0.93 0.81 3h3jA1 ILE 145 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.74 3h3jA1 GLY 146 H 0.17 0.62 0.30 -0.55 8.43 8.96 3h3jA1 GLY 146 HA2 0.03 0.19 1.05 -0.51 4.01 4.76 3h3jA1 GLY 146 HA3 0.04 -0.07 0.38 -0.51 4.01 3.84 3h3jA1 SER 147 H -0.02 0.65 0.31 -0.55 8.46 8.85 3h3jA1 SER 147 HA -0.02 0.16 0.49 -0.75 4.49 4.37 3h3jA1 SER 147 HB2 -0.07 -0.04 0.02 -0.04 3.95 3.82 3h3jA1 SER 147 HB3 -0.05 0.08 0.04 -0.04 3.93 3.96 3h3jA1 GLY 148 H -0.09 0.07 -0.07 -0.55 8.43 7.79 3h3jA1 GLY 148 HA2 -0.04 -0.05 0.25 -0.51 4.01 3.66 3h3jA1 GLY 148 HA3 -0.01 0.02 0.08 -0.51 4.01 3.59 3h3jA1 THR 149 H 0.01 0.18 -0.05 -0.55 8.28 7.88 3h3jA1 THR 149 HA 0.07 -0.05 0.53 -0.75 4.39 4.19 3h3jA1 THR 149 HB 0.05 -0.08 0.10 -0.04 4.32 4.35 3h3jA1 THR 149 HG23 0.07 -0.02 -0.32 -0.04 1.22 0.90 3h3jA1 ILE 150 H -0.02 0.52 -0.26 -0.55 8.25 7.93 3h3jA1 ILE 150 HA 0.02 0.07 0.50 -0.75 4.18 4.02 3h3jA1 ILE 150 HB -0.00 0.24 0.22 -0.04 1.89 2.30 3h3jA1 ILE 150 HG12 0.02 0.10 0.04 -0.04 1.49 1.60 3h3jA1 ILE 150 HG13 0.02 -0.09 0.04 -0.04 1.21 1.15 3h3jA1 ILE 150 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 3h3jA1 ILE 150 HD13 0.02 -0.00 0.03 -0.04 0.88 0.89 3h3jA1 LEU 151 H -0.03 0.17 -0.32 -0.55 8.37 7.63 3h3jA1 LEU 151 HA 0.03 0.17 0.46 -0.75 4.35 4.25 3h3jA1 LEU 151 HB2 -0.01 0.03 -0.08 -0.04 1.64 1.53 3h3jA1 LEU 151 HB3 -0.01 0.02 0.03 -0.04 1.64 1.63 3h3jA1 LEU 151 HG 0.07 0.04 -0.30 -0.04 1.64 1.40 3h3jA1 LEU 151 HD13 0.04 0.01 -0.19 -0.04 0.93 0.75 3h3jA1 LEU 151 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.78 3h3jA1 ASP 152 H 0.08 0.06 -0.05 -0.55 8.40 7.95 3h3jA1 ASP 152 HA 0.05 0.09 0.54 -0.75 4.63 4.55 3h3jA1 ASP 152 HB2 0.06 0.05 0.05 -0.04 2.71 2.83 3h3jA1 ASP 152 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 3h3jA1 SER 153 H 0.06 0.85 -0.04 -0.55 8.46 8.79 3h3jA1 SER 153 HA 0.15 -0.08 0.45 -0.75 4.49 4.26 3h3jA1 SER 153 HB2 0.06 0.15 0.15 -0.04 3.95 4.26 3h3jA1 SER 153 HB3 0.08 0.16 0.16 -0.04 3.93 4.30 3h3jA1 ALA 154 H 0.06 0.33 -0.25 -0.55 8.40 7.99 3h3jA1 ALA 154 HA 0.04 0.07 0.53 -0.75 4.34 4.24 3h3jA1 ALA 154 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 3h3jA1 ARG 155 H 0.07 0.50 -0.15 -0.55 8.46 8.33 3h3jA1 ARG 155 HA 0.05 0.01 0.39 -0.75 4.34 4.05 3h3jA1 ARG 155 HB2 0.06 0.08 0.23 -0.04 1.90 2.22 3h3jA1 ARG 155 HB3 0.05 0.01 0.03 -0.04 1.80 1.85 3h3jA1 ARG 155 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 3h3jA1 ARG 155 HG3 0.04 0.02 0.03 -0.04 1.67 1.72 3h3jA1 ARG 155 HD2 0.03 -0.04 -0.14 -0.04 3.22 3.03 3h3jA1 ARG 155 HD3 -0.01 0.11 0.05 -0.04 3.22 3.33 3h3jA1 PHE 156 H 0.20 0.61 -0.10 -0.55 8.34 8.50 3h3jA1 PHE 156 HA -0.00 0.01 0.37 -0.75 4.62 4.25 3h3jA1 PHE 156 HB2 -0.02 0.03 0.02 -0.04 3.15 3.15 3h3jA1 PHE 156 HB3 -0.04 0.14 -0.00 -0.04 3.06 3.11 3h3jA1 PHE 156 HD2 -0.08 -0.00 -0.22 -0.04 7.28 6.94 3h3jA1 PHE 156 HE2 -0.45 -0.03 -0.08 -0.04 7.38 6.78 3h3jA1 PHE 156 HZ -2.16 -0.04 -0.10 -0.04 7.32 4.98 3h3jA1 ARG 157 H 0.07 0.63 -0.18 -0.55 8.46 8.43 3h3jA1 ARG 157 HA -0.17 -0.04 0.36 -0.75 4.34 3.75 3h3jA1 ARG 157 HB2 0.01 0.06 0.20 -0.04 1.90 2.13 3h3jA1 ARG 157 HB3 -0.03 0.03 0.06 -0.04 1.80 1.83 3h3jA1 ARG 157 HG2 -0.07 -0.07 -0.04 -0.04 1.67 1.44 3h3jA1 ARG 157 HG3 -0.01 0.05 0.04 -0.04 1.67 1.71 3h3jA1 ARG 157 HD2 0.03 -0.01 0.10 -0.04 3.22 3.30 3h3jA1 ARG 157 HD3 0.03 -0.09 -0.05 -0.04 3.22 3.07 3h3jA1 LEU 158 H 0.03 0.68 -0.10 -0.55 8.37 8.43 3h3jA1 LEU 158 HA 0.01 -0.00 0.47 -0.75 4.35 4.08 3h3jA1 LEU 158 HB2 0.03 0.02 0.13 -0.04 1.64 1.78 3h3jA1 LEU 158 HB3 0.04 0.09 0.20 -0.04 1.64 1.92 3h3jA1 LEU 158 HG 0.02 -0.05 -0.01 -0.04 1.64 1.56 3h3jA1 LEU 158 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 3h3jA1 LEU 158 HD23 0.02 -0.01 0.04 -0.04 0.89 0.89 3h3jA1 LEU 159 H 0.06 0.68 -0.08 -0.55 8.37 8.48 3h3jA1 LEU 159 HA 0.05 0.02 0.35 -0.75 4.35 4.01 3h3jA1 LEU 159 HB2 0.13 0.07 0.12 -0.04 1.64 1.92 3h3jA1 LEU 159 HB3 0.11 -0.05 0.02 -0.04 1.64 1.68 3h3jA1 LEU 159 HG 0.06 0.01 0.02 -0.04 1.64 1.69 3h3jA1 LEU 159 HD13 0.09 0.01 -0.18 -0.04 0.93 0.81 3h3jA1 LEU 159 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 3h3jA1 LEU 160 H -0.03 0.59 -0.16 -0.55 8.37 8.23 3h3jA1 LEU 160 HA 0.15 -0.00 0.47 -0.75 4.35 4.22 3h3jA1 LEU 160 HB2 -0.14 0.13 0.08 -0.04 1.64 1.66 3h3jA1 LEU 160 HB3 0.03 -0.05 -0.08 -0.04 1.64 1.50 3h3jA1 LEU 160 HG -0.31 0.11 0.01 -0.04 1.64 1.40 3h3jA1 LEU 160 HD13 -1.05 -0.04 -0.19 -0.04 0.93 -0.39 3h3jA1 LEU 160 HD23 0.28 -0.02 -0.08 -0.04 0.89 1.03 3h3jA1 SER 161 H 0.02 0.64 -0.19 -0.55 8.46 8.39 3h3jA1 SER 161 HA 0.07 -0.02 0.23 -0.75 4.49 4.01 3h3jA1 SER 161 HB2 0.02 0.19 -0.11 -0.04 3.95 4.01 3h3jA1 SER 161 HB3 0.01 0.07 0.07 -0.04 3.93 4.03 3h3jA1 GLU 162 H 0.04 0.38 -0.32 -0.55 8.60 8.15 3h3jA1 GLU 162 HA 0.02 0.06 0.61 -0.75 4.29 4.23 3h3jA1 GLU 162 HB2 0.02 0.11 0.13 -0.04 2.09 2.31 3h3jA1 GLU 162 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 3h3jA1 GLU 162 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 3h3jA1 GLU 162 HG3 0.02 0.28 0.06 -0.04 2.34 2.66 3h3jA1 ALA 163 H 0.03 0.43 -0.06 -0.55 8.40 8.26 3h3jA1 ALA 163 HA -0.11 0.02 0.41 -0.75 4.34 3.90 3h3jA1 ALA 163 HB3 -0.11 -0.01 0.08 -0.04 1.41 1.32 3h3jA1 PHE 164 H 0.14 0.41 -0.32 -0.55 8.34 8.02 3h3jA1 PHE 164 HA 0.01 0.19 0.84 -0.75 4.62 4.90 3h3jA1 PHE 164 HB2 -0.01 0.06 -0.07 -0.04 3.15 3.09 3h3jA1 PHE 164 HB3 -0.00 -0.04 0.00 -0.04 3.06 2.98 3h3jA1 PHE 164 HD2 0.01 0.08 -0.05 -0.04 7.28 7.28 3h3jA1 PHE 164 HE2 0.05 -0.05 -0.11 -0.04 7.38 7.23 3h3jA1 PHE 164 HZ 0.03 0.03 -0.05 -0.04 7.32 7.29 3h3jA1 ASP 165 H 0.06 0.19 -0.33 -0.55 8.40 7.78 3h3jA1 ASP 165 HA 0.03 0.06 0.38 -0.75 4.63 4.34 3h3jA1 ASP 165 HB2 0.02 0.03 -0.24 -0.04 2.71 2.47 3h3jA1 ASP 165 HB3 0.04 0.12 -0.07 -0.04 2.70 2.76 3h3jA1 VAL 166 H 0.06 0.37 0.08 -0.55 8.24 8.21 3h3jA1 VAL 166 HA 0.03 0.17 0.69 -0.75 4.13 4.25 3h3jA1 VAL 166 HB 0.01 -0.13 0.09 -0.04 2.12 2.04 3h3jA1 VAL 166 HG13 0.04 0.05 -0.19 -0.04 0.97 0.83 3h3jA1 VAL 166 HG23 0.03 0.02 -0.31 -0.04 0.95 0.64 3h3jA1 ALA 167 H 0.01 0.12 0.10 -0.55 8.40 8.08 3h3jA1 ALA 167 HA 0.01 0.16 0.46 -0.75 4.34 4.21 3h3jA1 ALA 167 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 3h3jA1 PRO 168 HA -0.00 0.16 0.46 -0.51 4.44 4.55 3h3jA1 PRO 168 HB2 0.00 0.00 0.03 -0.04 2.28 2.27 3h3jA1 PRO 168 HB3 0.01 0.04 0.03 -0.04 2.02 2.05 3h3jA1 PRO 168 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 3h3jA1 PRO 168 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 3h3jA1 PRO 168 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 3h3jA1 PRO 168 HD3 0.01 0.27 0.21 -0.04 3.65 4.10 3h3jA1 ARG 169 H 0.00 0.10 -0.22 -0.55 8.46 7.79 3h3jA1 ARG 169 HA -0.00 0.00 0.39 -0.75 4.34 3.98 3h3jA1 ARG 169 HB2 0.00 0.00 0.04 -0.04 1.90 1.90 3h3jA1 ARG 169 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 3h3jA1 ARG 169 HG2 0.01 0.04 0.02 -0.04 1.67 1.69 3h3jA1 ARG 169 HG3 0.00 -0.07 -0.02 -0.04 1.67 1.55 3h3jA1 ARG 169 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 3h3jA1 ARG 169 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 3h3jA1 SER 170 H -0.01 0.42 -0.71 -0.55 8.46 7.61 3h3jA1 SER 170 HA -0.02 0.15 0.72 -0.75 4.49 4.59 3h3jA1 SER 170 HB2 -0.01 0.14 0.01 -0.04 3.95 4.05 3h3jA1 SER 170 HB3 -0.02 -0.04 0.11 -0.04 3.93 3.94 3h3jA1 VAL 171 H -0.03 0.46 -0.25 -0.55 8.24 7.87 3h3jA1 VAL 171 HA -0.09 0.17 0.93 -0.75 4.13 4.39 3h3jA1 VAL 171 HB -0.06 0.05 0.17 -0.04 2.12 2.24 3h3jA1 VAL 171 HG13 -0.16 -0.04 -0.24 -0.04 0.97 0.49 3h3jA1 VAL 171 HG23 -0.04 0.03 -0.18 -0.04 0.95 0.73 3h3jA1 ASP 172 H -0.12 0.57 0.25 -0.55 8.40 8.56 3h3jA1 ASP 172 HA -0.00 0.15 0.87 -0.75 4.63 4.90 3h3jA1 ASP 172 HB2 -0.01 0.03 0.03 -0.04 2.71 2.72 3h3jA1 ASP 172 HB3 -0.11 -0.01 0.20 -0.04 2.70 2.74 3h3jA1 ALA 173 H 0.01 0.39 0.11 -0.55 8.40 8.36 3h3jA1 ALA 173 HA -0.05 0.07 0.69 -0.75 4.34 4.30 3h3jA1 ALA 173 HB3 -0.38 0.01 -0.20 -0.04 1.41 0.80 3h3jA1 GLN 174 H 0.25 0.18 0.18 -0.55 8.47 8.54 3h3jA1 GLN 174 HA 0.14 0.19 0.95 -0.75 4.36 4.88 3h3jA1 GLN 174 HB2 0.11 -0.07 -0.01 -0.04 2.15 2.15 3h3jA1 GLN 174 HB3 0.05 0.07 -0.15 -0.04 2.02 1.95 3h3jA1 GLN 174 HG2 0.08 0.10 -0.23 -0.04 2.40 2.31 3h3jA1 GLN 174 HG3 0.23 -0.08 -0.42 -0.04 2.39 2.08 3h3jA1 GLN 174 HE21 -0.27 0.04 -0.09 -0.04 6.97 6.60 3h3jA1 GLN 174 HE22 -0.20 -0.04 -0.10 -0.04 7.69 7.31 3h3jA1 ILE 175 H 0.07 0.20 0.18 -0.55 8.25 8.15 3h3jA1 ILE 175 HA -0.14 0.25 0.97 -0.75 4.18 4.49 3h3jA1 ILE 175 HB 0.02 -0.13 -0.06 -0.04 1.89 1.68 3h3jA1 ILE 175 HG12 -0.03 -0.07 -0.34 -0.04 1.49 1.01 3h3jA1 ILE 175 HG13 -0.03 0.04 -0.34 -0.04 1.21 0.84 3h3jA1 ILE 175 HG23 0.00 0.02 -0.20 -0.04 0.93 0.71 3h3jA1 ILE 175 HD13 -0.55 0.01 -0.13 -0.04 0.88 0.18 3h3jA1 ILE 176 H -0.03 0.60 0.25 -0.55 8.25 8.52 3h3jA1 ILE 176 HA 0.03 0.16 0.77 -0.75 4.18 4.39 3h3jA1 ILE 176 HB 0.09 0.14 0.21 -0.04 1.89 2.30 3h3jA1 ILE 176 HG12 -0.02 -0.04 -0.09 -0.04 1.49 1.30 3h3jA1 ILE 176 HG13 0.12 -0.01 -0.13 -0.04 1.21 1.14 3h3jA1 ILE 176 HG23 -0.04 -0.03 -0.26 -0.04 0.93 0.56 3h3jA1 ILE 176 HD13 -0.22 -0.00 -0.06 -0.04 0.88 0.56 3h3jA1 GLY 177 H 0.14 0.61 0.25 -0.55 8.43 8.89 3h3jA1 GLY 177 HA2 -0.28 0.06 0.32 -0.51 4.01 3.60 3h3jA1 GLY 177 HA3 -0.07 0.21 0.79 -0.51 4.01 4.43 3h3jA1 GLU 178 H -0.12 0.20 0.00 -0.55 8.60 8.13 3h3jA1 GLU 178 HA -0.03 -0.02 0.47 -0.75 4.29 3.95 3h3jA1 GLU 178 HB2 -0.08 0.14 0.03 -0.04 2.09 2.14 3h3jA1 GLU 178 HB3 -0.05 -0.05 -0.15 -0.04 1.99 1.70 3h3jA1 GLU 178 HG2 -0.03 0.03 -0.64 -0.04 2.34 1.66 3h3jA1 GLU 178 HG3 -0.04 0.02 -0.07 -0.04 2.34 2.21 3h3jA1 HIS 179 H 0.10 0.04 0.09 -0.55 8.41 8.09 3h3jA1 HIS 179 HA -0.03 0.16 0.59 -0.75 4.63 4.61 3h3jA1 HIS 179 HB2 -0.02 -0.03 -0.06 -0.04 3.26 3.12 3h3jA1 HIS 179 HB3 -0.03 -0.17 0.22 -0.04 3.20 3.19 3h3jA1 HIS 179 HD2 -0.03 -0.15 0.10 -0.04 6.97 6.84 3h3jA1 HIS 179 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.59 3h3jA1 GLY 180 H -0.12 0.51 0.08 -0.55 8.43 8.35 3h3jA1 GLY 180 HA2 -0.23 0.09 0.38 -0.51 4.01 3.74 3h3jA1 GLY 180 HA3 -0.11 -0.02 0.41 -0.51 4.01 3.78 3h3jA1 ASP 181 H -0.01 0.08 0.14 -0.55 8.40 8.06 3h3jA1 ASP 181 HA 0.02 0.16 0.12 -0.75 4.63 4.18 3h3jA1 ASP 181 HB2 0.03 -0.04 0.12 -0.04 2.71 2.78 3h3jA1 ASP 181 HB3 0.05 0.11 0.08 -0.04 2.70 2.90 3h3jA1 THR 182 H 0.00 -0.06 -0.22 -0.55 8.28 7.45 3h3jA1 THR 182 HA 0.10 0.28 0.89 -0.75 4.39 4.91 3h3jA1 THR 182 HB 0.06 0.07 0.16 -0.04 4.32 4.57 3h3jA1 THR 182 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 3h3jA1 GLU 183 H 0.04 0.33 -0.20 -0.55 8.60 8.23 3h3jA1 GLU 183 HA 0.02 0.01 0.61 -0.75 4.29 4.18 3h3jA1 GLU 183 HB2 0.04 -0.02 0.04 -0.04 2.09 2.11 3h3jA1 GLU 183 HB3 0.01 0.15 0.21 -0.04 1.99 2.32 3h3jA1 GLU 183 HG2 0.08 0.07 0.04 -0.04 2.34 2.49 3h3jA1 GLU 183 HG3 0.27 -0.03 -0.33 -0.04 2.34 2.21 3h3jA1 LEU 184 H 0.00 0.57 0.32 -0.55 8.37 8.72 3h3jA1 LEU 184 HA -0.31 0.23 0.95 -0.75 4.35 4.46 3h3jA1 LEU 184 HB2 -0.13 0.03 0.04 -0.04 1.64 1.54 3h3jA1 LEU 184 HB3 -0.05 0.09 -0.17 -0.04 1.64 1.47 3h3jA1 LEU 184 HG -0.00 -0.13 -0.01 -0.04 1.64 1.45 3h3jA1 LEU 184 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 3h3jA1 LEU 184 HD23 0.09 -0.00 -0.20 -0.04 0.89 0.74 3h3jA1 PRO 185 HA -0.61 0.19 0.86 -0.51 4.44 4.37 3h3jA1 PRO 185 HB2 -1.46 -0.03 -0.02 -0.04 2.28 0.74 3h3jA1 PRO 185 HB3 -1.28 0.06 0.08 -0.04 2.02 0.84 3h3jA1 PRO 185 HG2 -0.30 -0.05 0.11 -0.04 2.03 1.75 3h3jA1 PRO 185 HG3 -0.69 0.09 0.09 -0.04 2.03 1.47 3h3jA1 PRO 185 HD2 -0.56 0.09 0.26 -0.04 3.68 3.43 3h3jA1 PRO 185 HD3 -1.85 0.21 0.19 -0.04 3.65 2.16 3h3jA1 VAL 186 H -0.16 0.60 0.26 -0.55 8.24 8.39 3h3jA1 VAL 186 HA -0.00 0.12 0.91 -0.75 4.13 4.40 3h3jA1 VAL 186 HB 0.10 -0.01 0.25 -0.04 2.12 2.43 3h3jA1 VAL 186 HG13 0.07 -0.03 0.03 -0.04 0.97 0.99 3h3jA1 VAL 186 HG23 -0.03 0.05 -0.12 -0.04 0.95 0.80 3h3jA1 TRP 187 H 0.16 0.36 -0.13 -0.55 7.97 7.81 3h3jA1 TRP 187 HA 0.14 0.09 0.47 -0.75 4.62 4.57 3h3jA1 TRP 187 HB2 0.03 -0.01 0.06 -0.04 3.23 3.27 3h3jA1 TRP 187 HB3 0.06 0.01 0.03 -0.04 3.23 3.29 3h3jA1 TRP 187 HD1 -0.05 0.03 0.01 -0.04 7.22 7.17 3h3jA1 TRP 187 HE1 -0.04 0.05 -0.00 -0.04 10.20 10.17 3h3jA1 TRP 187 HE3 0.11 -0.07 0.06 -0.04 7.59 7.65 3h3jA1 TRP 187 HZ2 0.28 0.12 0.03 -0.04 7.44 7.82 3h3jA1 TRP 187 HZ3 0.11 0.02 -0.14 -0.04 7.13 7.08 3h3jA1 TRP 187 HH2 0.25 0.07 -0.06 -0.04 7.19 7.41 3h3jA1 SER 188 H 0.20 0.01 -0.20 -0.55 8.46 7.92 3h3jA1 SER 188 HA 0.14 0.11 0.47 -0.75 4.49 4.45 3h3jA1 SER 188 HB2 0.08 0.11 0.04 -0.04 3.95 4.14 3h3jA1 SER 188 HB3 0.10 -0.15 0.11 -0.04 3.93 3.95 3h3jA1 HIS 189 H 0.20 0.12 -0.46 -0.55 8.41 7.73 3h3jA1 HIS 189 HA 0.04 0.20 0.75 -0.75 4.63 4.87 3h3jA1 HIS 189 HB2 0.03 -0.00 -0.03 -0.04 3.26 3.21 3h3jA1 HIS 189 HB3 0.03 -0.02 0.11 -0.04 3.20 3.28 3h3jA1 HIS 189 HD2 0.01 0.03 -0.01 -0.04 6.97 6.95 3h3jA1 HIS 189 HE1 -0.00 -0.07 -0.33 -0.04 7.75 7.30 3h3jA1 ALA 190 H 0.08 0.16 0.18 -0.55 8.40 8.27 3h3jA1 ALA 190 HA -0.35 0.22 0.42 -0.75 4.34 3.87 3h3jA1 ALA 190 HB3 -0.04 -0.05 0.11 -0.04 1.41 1.38 3h3jA1 ASN 191 H -0.30 0.57 0.39 -0.55 8.53 8.64 3h3jA1 ASN 191 HA -0.17 0.19 0.83 -0.75 4.76 4.86 3h3jA1 ASN 191 HB2 -0.10 -0.11 -0.13 -0.04 2.88 2.49 3h3jA1 ASN 191 HB3 -0.12 0.21 -0.29 -0.04 2.79 2.55 3h3jA1 ASN 191 HD21 -0.13 -0.09 0.01 -0.04 7.03 6.78 3h3jA1 ASN 191 HD22 -0.42 0.45 0.06 -0.04 7.74 7.79 3h3jA1 ILE 192 H -0.19 0.38 0.19 -0.55 8.25 8.08 3h3jA1 ILE 192 HA -0.11 0.32 0.95 -0.75 4.18 4.58 3h3jA1 ILE 192 HB -0.20 -0.04 0.17 -0.04 1.89 1.78 3h3jA1 ILE 192 HG12 -0.11 0.13 -0.08 -0.04 1.49 1.39 3h3jA1 ILE 192 HG13 -0.24 -0.13 -0.29 -0.04 1.21 0.51 3h3jA1 ILE 192 HG23 -0.06 0.05 -0.08 -0.04 0.93 0.79 3h3jA1 ILE 192 HD13 -0.21 0.01 -0.15 -0.04 0.88 0.49 3h3jA1 ALA 193 H -0.06 0.27 0.07 -0.55 8.40 8.13 3h3jA1 ALA 193 HA -0.03 0.05 0.32 -0.75 4.34 3.93 3h3jA1 ALA 193 HB3 -0.03 0.05 0.04 -0.04 1.41 1.43 3h3jA1 GLY 194 H -0.07 -0.02 -0.61 -0.55 8.43 7.19 3h3jA1 GLY 194 HA2 -0.04 0.01 0.20 -0.51 4.01 3.67 3h3jA1 GLY 194 HA3 -0.03 0.19 0.67 -0.51 4.01 4.33 3h3jA1 GLN 195 H -0.08 0.69 -0.16 -0.55 8.47 8.37 3h3jA1 GLN 195 HA -0.06 0.12 0.57 -0.75 4.36 4.24 3h3jA1 GLN 195 HB2 -0.20 -0.17 0.16 -0.04 2.15 1.91 3h3jA1 GLN 195 HB3 -0.14 0.01 -0.03 -0.04 2.02 1.81 3h3jA1 GLN 195 HG2 -0.05 -0.01 0.03 -0.04 2.40 2.33 3h3jA1 GLN 195 HG3 -0.07 0.23 0.10 -0.04 2.39 2.60 3h3jA1 GLN 195 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 3h3jA1 GLN 195 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 3h3jA1 PRO 196 HA -0.02 0.23 0.56 -0.51 4.44 4.70 3h3jA1 PRO 196 HB2 0.01 -0.16 0.12 -0.04 2.28 2.21 3h3jA1 PRO 196 HB3 -0.00 0.13 0.12 -0.04 2.02 2.22 3h3jA1 PRO 196 HG2 -0.00 -0.10 0.16 -0.04 2.03 2.04 3h3jA1 PRO 196 HG3 -0.01 0.08 0.11 -0.04 2.03 2.18 3h3jA1 PRO 196 HD2 -0.03 0.06 0.18 -0.04 3.68 3.84 3h3jA1 PRO 196 HD3 -0.03 0.28 0.30 -0.04 3.65 4.16 3h3jA1 LEU 197 H -0.02 0.57 0.26 -0.55 8.37 8.63 3h3jA1 LEU 197 HA -0.15 0.07 0.11 -0.75 4.35 3.63 3h3jA1 LEU 197 HB2 0.21 -0.02 0.02 -0.04 1.64 1.81 3h3jA1 LEU 197 HB3 0.19 -0.01 -0.07 -0.04 1.64 1.71 3h3jA1 LEU 197 HG -0.20 0.18 -0.13 -0.04 1.64 1.44 3h3jA1 LEU 197 HD13 -0.20 -0.01 -0.23 -0.04 0.93 0.45 3h3jA1 LEU 197 HD23 -1.03 -0.01 -0.18 -0.04 0.89 -0.38 3h3jA1 LYS 198 H 0.22 0.21 -0.02 -0.55 8.42 8.28 3h3jA1 LYS 198 HA -0.41 0.06 0.41 -0.75 4.32 3.64 3h3jA1 LYS 198 HB2 -0.32 -0.03 0.11 -0.04 1.87 1.59 3h3jA1 LYS 198 HB3 -0.08 0.04 0.04 -0.04 1.79 1.76 3h3jA1 LYS 198 HG2 -0.33 0.03 -0.17 -0.04 1.46 0.94 3h3jA1 LYS 198 HG3 -0.94 -0.00 0.03 -0.04 1.46 0.51 3h3jA1 LYS 198 HD2 -0.88 -0.06 -0.02 -0.04 1.69 0.70 3h3jA1 LYS 198 HD3 -0.19 0.01 -0.06 -0.04 1.68 1.40 3h3jA1 LYS 198 HE2 -0.21 0.03 -0.05 -0.04 2.99 2.72 3h3jA1 LYS 198 HE3 -0.43 0.01 -0.03 -0.04 2.99 2.50 3h3jA1 THR 199 H -0.00 0.12 -0.30 -0.55 8.28 7.54 3h3jA1 THR 199 HA -0.04 0.02 0.36 -0.75 4.39 3.97 3h3jA1 THR 199 HB 0.00 0.16 0.11 -0.04 4.32 4.55 3h3jA1 THR 199 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 3h3jA1 LEU 200 H 0.05 0.63 -0.06 -0.55 8.37 8.44 3h3jA1 LEU 200 HA 0.06 0.04 0.50 -0.75 4.35 4.19 3h3jA1 LEU 200 HB2 0.24 0.05 0.04 -0.04 1.64 1.93 3h3jA1 LEU 200 HB3 0.28 0.00 -0.04 -0.04 1.64 1.84 3h3jA1 LEU 200 HG 0.03 0.07 0.01 -0.04 1.64 1.71 3h3jA1 LEU 200 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 3h3jA1 LEU 200 HD23 0.06 -0.00 -0.00 -0.04 0.89 0.90 3h3jA1 LEU 201 H 0.13 0.56 -0.15 -0.55 8.37 8.36 3h3jA1 LEU 201 HA 0.00 0.06 0.41 -0.75 4.35 4.07 3h3jA1 LEU 201 HB2 -0.07 0.05 0.15 -0.04 1.64 1.72 3h3jA1 LEU 201 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.48 3h3jA1 LEU 201 HG 0.35 0.11 -0.00 -0.04 1.64 2.06 3h3jA1 LEU 201 HD13 0.20 -0.04 -0.13 -0.04 0.93 0.92 3h3jA1 LEU 201 HD23 -0.15 -0.00 -0.06 -0.04 0.89 0.64 3h3jA1 GLU 202 H -0.06 0.57 -0.19 -0.55 8.60 8.38 3h3jA1 GLU 202 HA -0.06 -0.16 0.32 -0.75 4.29 3.64 3h3jA1 GLU 202 HB2 -0.06 0.16 0.13 -0.04 2.09 2.28 3h3jA1 GLU 202 HB3 -0.05 -0.07 0.06 -0.04 1.99 1.88 3h3jA1 GLU 202 HG2 -0.12 -0.13 -0.07 -0.04 2.34 1.99 3h3jA1 GLU 202 HG3 -0.16 0.25 0.04 -0.04 2.34 2.42 3h3jA1 GLN 203 H -0.01 0.35 -0.56 -0.55 8.47 7.71 3h3jA1 GLN 203 HA -0.01 0.01 0.53 -0.75 4.36 4.13 3h3jA1 GLN 203 HB2 0.01 0.27 0.11 -0.04 2.15 2.50 3h3jA1 GLN 203 HB3 0.00 -0.08 0.05 -0.04 2.02 1.96 3h3jA1 GLN 203 HG2 -0.00 -0.07 0.03 -0.04 2.40 2.32 3h3jA1 GLN 203 HG3 0.00 0.14 0.04 -0.04 2.39 2.53 3h3jA1 GLN 203 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 3h3jA1 GLN 203 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 3h3jA1 ARG 204 H -0.02 0.41 -0.27 -0.55 8.46 8.03 3h3jA1 ARG 204 HA -0.02 0.10 0.58 -0.75 4.34 4.25 3h3jA1 ARG 204 HB2 -0.04 -0.01 0.01 -0.04 1.90 1.82 3h3jA1 ARG 204 HB3 -0.03 0.01 0.09 -0.04 1.80 1.83 3h3jA1 ARG 204 HG2 -0.03 -0.02 0.00 -0.04 1.67 1.58 3h3jA1 ARG 204 HG3 -0.03 0.12 0.10 -0.04 1.67 1.83 3h3jA1 ARG 204 HD2 -0.10 -0.07 0.04 -0.04 3.22 3.05 3h3jA1 ARG 204 HD3 -0.08 -0.01 0.01 -0.04 3.22 3.10 3h3jA1 PRO 205 HA -0.01 0.01 0.53 -0.51 4.44 4.46 3h3jA1 PRO 205 HB2 -0.01 0.01 0.06 -0.04 2.28 2.30 3h3jA1 PRO 205 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3h3jA1 PRO 205 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 3h3jA1 PRO 205 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 3h3jA1 PRO 205 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 3h3jA1 PRO 205 HD3 -0.02 0.19 0.24 -0.04 3.65 4.02 3h3jA1 GLU 206 H -0.01 0.14 0.21 -0.55 8.60 8.39 3h3jA1 GLU 206 HA -0.01 -0.03 0.37 -0.75 4.29 3.86 3h3jA1 GLU 206 HB2 -0.01 0.27 -0.01 -0.04 2.09 2.31 3h3jA1 GLU 206 HB3 -0.01 -0.12 0.23 -0.04 1.99 2.06 3h3jA1 GLU 206 HG2 -0.01 -0.01 -0.11 -0.04 2.34 2.18 3h3jA1 GLU 206 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.31 3h3jA1 GLY 207 H -0.02 0.40 -0.13 -0.55 8.43 8.13 3h3jA1 GLY 207 HA2 -0.03 0.08 0.23 -0.51 4.01 3.78 3h3jA1 GLY 207 HA3 -0.04 0.33 0.27 -0.51 4.01 4.06 3h3jA1 LYS 208 H -0.03 0.14 -0.11 -0.55 8.42 7.87 3h3jA1 LYS 208 HA -0.07 0.06 0.39 -0.75 4.32 3.94 3h3jA1 LYS 208 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 3h3jA1 LYS 208 HB3 -0.02 0.02 -0.07 -0.04 1.79 1.68 3h3jA1 LYS 208 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 3h3jA1 LYS 208 HG3 -0.06 -0.00 0.05 -0.04 1.46 1.40 3h3jA1 LYS 208 HD2 -0.05 0.03 0.05 -0.04 1.69 1.68 3h3jA1 LYS 208 HD3 -0.03 -0.02 0.07 -0.04 1.68 1.66 3h3jA1 LYS 208 HE2 -0.04 0.06 0.03 -0.04 2.99 3.01 3h3jA1 LYS 208 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 3h3jA1 ALA 209 H -0.01 0.13 -0.43 -0.55 8.40 7.54 3h3jA1 ALA 209 HA 0.02 0.01 0.39 -0.75 4.34 4.00 3h3jA1 ALA 209 HB3 0.01 0.08 0.09 -0.04 1.41 1.54 3h3jA1 GLN 210 H -0.00 0.48 -0.08 -0.55 8.47 8.32 3h3jA1 GLN 210 HA 0.04 -0.00 0.40 -0.75 4.36 4.04 3h3jA1 GLN 210 HB2 -0.02 0.12 0.12 -0.04 2.15 2.33 3h3jA1 GLN 210 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.93 3h3jA1 GLN 210 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.31 3h3jA1 GLN 210 HG3 -0.01 0.11 0.03 -0.04 2.39 2.48 3h3jA1 GLN 210 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.79 3h3jA1 GLN 210 HE22 -0.02 0.19 -0.15 -0.04 7.69 7.66 3h3jA1 ILE 211 H -0.02 0.72 -0.12 -0.55 8.25 8.28 3h3jA1 ILE 211 HA 0.09 -0.01 0.42 -0.75 4.18 3.93 3h3jA1 ILE 211 HB -0.12 0.14 0.17 -0.04 1.89 2.04 3h3jA1 ILE 211 HG12 -0.46 -0.08 0.03 -0.04 1.49 0.94 3h3jA1 ILE 211 HG13 -0.14 0.17 -0.01 -0.04 1.21 1.19 3h3jA1 ILE 211 HG23 -0.46 -0.04 -0.10 -0.04 0.93 0.29 3h3jA1 ILE 211 HD13 -0.26 -0.02 -0.11 -0.04 0.88 0.45 3h3jA1 GLU 212 H 0.05 0.61 -0.15 -0.55 8.60 8.57 3h3jA1 GLU 212 HA 0.22 -0.02 0.46 -0.75 4.29 4.20 3h3jA1 GLU 212 HB2 0.08 -0.03 0.10 -0.04 2.09 2.20 3h3jA1 GLU 212 HB3 0.06 0.13 0.19 -0.04 1.99 2.33 3h3jA1 GLU 212 HG2 0.07 0.02 -0.11 -0.04 2.34 2.29 3h3jA1 GLU 212 HG3 0.14 -0.12 -0.07 -0.04 2.34 2.24 3h3jA1 GLN 213 H 0.10 0.70 -0.04 -0.55 8.47 8.68 3h3jA1 GLN 213 HA 0.08 -0.05 0.37 -0.75 4.36 4.01 3h3jA1 GLN 213 HB2 0.07 0.11 0.13 -0.04 2.15 2.42 3h3jA1 GLN 213 HB3 0.06 -0.04 0.02 -0.04 2.02 2.01 3h3jA1 GLN 213 HG2 0.04 0.13 0.03 -0.04 2.40 2.57 3h3jA1 GLN 213 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.37 3h3jA1 GLN 213 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 3h3jA1 GLN 213 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 3h3jA1 ILE 214 H 0.22 0.63 -0.24 -0.55 8.25 8.31 3h3jA1 ILE 214 HA 0.18 0.02 0.36 -0.75 4.18 3.99 3h3jA1 ILE 214 HB 0.49 0.11 0.12 -0.04 1.89 2.57 3h3jA1 ILE 214 HG12 0.17 -0.04 -0.06 -0.04 1.49 1.52 3h3jA1 ILE 214 HG13 0.16 0.11 0.00 -0.04 1.21 1.45 3h3jA1 ILE 214 HG23 0.44 -0.04 -0.15 -0.04 0.93 1.14 3h3jA1 ILE 214 HD13 0.22 -0.01 -0.11 -0.04 0.88 0.94 3h3jA1 PHE 215 H 0.44 0.47 -0.16 -0.55 8.34 8.53 3h3jA1 PHE 215 HA 0.03 0.01 0.40 -0.75 4.62 4.32 3h3jA1 PHE 215 HB2 0.21 -0.03 0.10 -0.04 3.15 3.39 3h3jA1 PHE 215 HB3 0.17 0.13 0.17 -0.04 3.06 3.48 3h3jA1 PHE 215 HD2 -0.14 0.00 -0.02 -0.04 7.28 7.08 3h3jA1 PHE 215 HE2 -0.10 -0.02 -0.12 -0.04 7.38 7.11 3h3jA1 PHE 215 HZ -0.05 0.37 -0.08 -0.04 7.32 7.52 3h3jA1 VAL 216 H 0.12 0.76 0.02 -0.55 8.24 8.59 3h3jA1 VAL 216 HA -0.25 -0.02 0.48 -0.75 4.13 3.59 3h3jA1 VAL 216 HB 0.04 0.10 0.12 -0.04 2.12 2.34 3h3jA1 VAL 216 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 3h3jA1 VAL 216 HG23 0.06 0.00 0.02 -0.04 0.95 1.00 3h3jA1 GLN 217 H 0.01 0.71 -0.20 -0.55 8.47 8.45 3h3jA1 GLN 217 HA -0.02 -0.01 0.38 -0.75 4.36 3.95 3h3jA1 GLN 217 HB2 0.05 0.17 0.08 -0.04 2.15 2.41 3h3jA1 GLN 217 HB3 0.02 -0.07 -0.02 -0.04 2.02 1.92 3h3jA1 GLN 217 HG2 0.02 -0.07 -0.01 -0.04 2.40 2.29 3h3jA1 GLN 217 HG3 0.03 0.05 0.04 -0.04 2.39 2.46 3h3jA1 GLN 217 HE21 0.03 0.01 -0.04 -0.04 6.97 6.93 3h3jA1 GLN 217 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.60 3h3jA1 THR 218 H -0.06 0.40 -0.35 -0.55 8.28 7.72 3h3jA1 THR 218 HA -0.02 0.01 0.59 -0.75 4.39 4.22 3h3jA1 THR 218 HB -0.17 0.12 0.20 -0.04 4.32 4.42 3h3jA1 THR 218 HG23 -0.04 -0.05 -0.11 -0.04 1.22 0.98 3h3jA1 ARG 219 H -0.56 0.85 0.10 -0.55 8.46 8.30 3h3jA1 ARG 219 HA -0.27 -0.05 0.33 -0.75 4.34 3.59 3h3jA1 ARG 219 HB2 -1.18 0.06 0.09 -0.04 1.90 0.83 3h3jA1 ARG 219 HB3 -0.44 0.07 0.11 -0.04 1.80 1.51 3h3jA1 ARG 219 HG2 -0.10 -0.13 -0.15 -0.04 1.67 1.25 3h3jA1 ARG 219 HG3 -0.14 0.02 0.00 -0.04 1.67 1.52 3h3jA1 ARG 219 HD2 0.02 0.01 0.06 -0.04 3.22 3.27 3h3jA1 ARG 219 HD3 -0.05 0.06 0.02 -0.04 3.22 3.20 3h3jA1 ASP 220 H -0.14 0.63 -0.31 -0.55 8.40 8.03 3h3jA1 ASP 220 HA -0.02 0.06 0.68 -0.75 4.63 4.59 3h3jA1 ASP 220 HB2 0.01 0.23 0.03 -0.04 2.71 2.94 3h3jA1 ASP 220 HB3 0.17 -0.12 0.12 -0.04 2.70 2.83 3h3jA1 ALA 221 H -0.12 0.46 -0.46 -0.55 8.40 7.72 3h3jA1 ALA 221 HA -0.04 0.08 0.34 -0.75 4.34 3.97 3h3jA1 ALA 221 HB3 -0.05 0.05 0.11 -0.04 1.41 1.48 3h3jA1 ALA 222 H -0.25 0.20 -0.23 -0.55 8.40 7.57 3h3jA1 ALA 222 HA -0.10 0.01 0.36 -0.75 4.34 3.85 3h3jA1 ALA 222 HB3 -0.32 0.01 0.01 -0.04 1.41 1.07 3h3jA1 TYR 223 H -0.44 0.18 -0.27 -0.55 8.29 7.21 3h3jA1 TYR 223 HA -0.02 0.03 0.42 -0.75 4.56 4.24 3h3jA1 TYR 223 HB2 -0.03 0.16 0.10 -0.04 3.06 3.25 3h3jA1 TYR 223 HB3 -0.02 -0.01 0.03 -0.04 2.98 2.94 3h3jA1 TYR 223 HD2 -0.04 0.04 0.02 -0.04 7.15 7.12 3h3jA1 TYR 223 HE2 -0.05 0.08 0.02 -0.04 6.85 6.86 3h3jA1 ASP 224 H 0.06 0.53 -0.10 -0.55 8.40 8.34 3h3jA1 ASP 224 HA 0.05 0.04 0.41 -0.75 4.63 4.38 3h3jA1 ASP 224 HB2 0.01 0.09 0.12 -0.04 2.71 2.89 3h3jA1 ASP 224 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.66 3h3jA1 ILE 225 H -0.01 0.59 -0.12 -0.55 8.25 8.17 3h3jA1 ILE 225 HA -0.00 0.09 0.51 -0.75 4.18 4.02 3h3jA1 ILE 225 HB -0.04 0.01 0.07 -0.04 1.89 1.89 3h3jA1 ILE 225 HG12 -0.02 0.01 0.02 -0.04 1.49 1.46 3h3jA1 ILE 225 HG13 -0.02 0.13 0.04 -0.04 1.21 1.32 3h3jA1 ILE 225 HG23 -0.07 -0.03 -0.15 -0.04 0.93 0.64 3h3jA1 ILE 225 HD13 -0.03 -0.05 -0.06 -0.04 0.88 0.70 3h3jA1 ILE 226 H 0.02 0.60 -0.17 -0.55 8.25 8.14 3h3jA1 ILE 226 HA 0.03 -0.10 0.22 -0.75 4.18 3.57 3h3jA1 ILE 226 HB 0.07 0.10 0.11 -0.04 1.89 2.13 3h3jA1 ILE 226 HG12 0.04 0.08 -0.25 -0.04 1.49 1.31 3h3jA1 ILE 226 HG13 0.01 -0.10 -0.13 -0.04 1.21 0.96 3h3jA1 ILE 226 HG23 0.05 0.03 -0.25 -0.04 0.93 0.72 3h3jA1 ILE 226 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 3h3jA1 GLN 227 H 0.04 0.55 -0.21 -0.55 8.47 8.30 3h3jA1 GLN 227 HA 0.03 -0.00 0.40 -0.75 4.36 4.04 3h3jA1 GLN 227 HB2 0.04 0.15 0.20 -0.04 2.15 2.50 3h3jA1 GLN 227 HB3 0.02 0.04 -0.01 -0.04 2.02 2.04 3h3jA1 GLN 227 HG2 0.02 -0.03 0.01 -0.04 2.40 2.36 3h3jA1 GLN 227 HG3 0.02 0.01 0.06 -0.04 2.39 2.43 3h3jA1 GLN 227 HE21 0.05 -0.20 0.05 -0.04 6.97 6.82 3h3jA1 GLN 227 HE22 0.06 0.40 0.09 -0.04 7.69 8.20 3h3jA1 ALA 228 H 0.02 0.24 -0.42 -0.55 8.40 7.70 3h3jA1 ALA 228 HA 0.02 0.09 0.47 -0.75 4.34 4.17 3h3jA1 ALA 228 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3h3jA1 LYS 229 H 0.02 0.38 0.08 -0.55 8.42 8.34 3h3jA1 LYS 229 HA 0.03 0.21 0.85 -0.75 4.32 4.66 3h3jA1 LYS 229 HB2 0.05 -0.04 0.19 -0.04 1.87 2.03 3h3jA1 LYS 229 HB3 0.03 0.03 -0.13 -0.04 1.79 1.67 3h3jA1 LYS 229 HG2 -0.02 0.05 0.03 -0.04 1.46 1.47 3h3jA1 LYS 229 HG3 0.00 -0.04 -0.12 -0.04 1.46 1.27 3h3jA1 LYS 229 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 3h3jA1 LYS 229 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 3h3jA1 LYS 229 HE2 -0.14 -0.02 0.04 -0.04 2.99 2.82 3h3jA1 LYS 229 HE3 -0.33 0.23 0.12 -0.04 2.99 2.97 3h3jA1 GLY 230 H 0.03 0.39 0.15 -0.55 8.43 8.45 3h3jA1 GLY 230 HA2 0.04 0.12 0.42 -0.51 4.01 4.07 3h3jA1 GLY 230 HA3 0.04 0.08 0.36 -0.51 4.01 3.98 3h3jA1 ALA 231 H 0.06 0.36 -0.27 -0.55 8.40 7.99 3h3jA1 ALA 231 HA 0.05 0.05 0.38 -0.75 4.34 4.06 3h3jA1 ALA 231 HB3 0.13 0.04 -0.00 -0.04 1.41 1.54 3h3jA1 THR 232 H 0.05 0.17 0.15 -0.55 8.28 8.10 3h3jA1 THR 232 HA -0.25 0.25 0.93 -0.75 4.39 4.56 3h3jA1 THR 232 HB -0.08 -0.02 0.08 -0.04 4.32 4.25 3h3jA1 THR 232 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.08 3h3jA1 TYR 233 H -0.50 0.01 0.15 -0.55 8.29 7.40 3h3jA1 TYR 233 HA -0.04 0.08 0.45 -0.75 4.56 4.30 3h3jA1 TYR 233 HB2 -0.14 0.14 -0.16 -0.04 3.06 2.86 3h3jA1 TYR 233 HB3 -0.09 0.00 -0.24 -0.04 2.98 2.61 3h3jA1 TYR 233 HD2 -0.50 0.01 -0.42 -0.04 7.15 6.20 3h3jA1 TYR 233 HE2 -0.39 0.09 -0.11 -0.04 6.85 6.40 3h3jA1 TYR 234 H -0.39 0.11 0.16 -0.55 8.29 7.61 3h3jA1 TYR 234 HA 0.13 0.17 0.43 -0.75 4.56 4.54 3h3jA1 TYR 234 HB2 -0.05 -0.03 0.13 -0.04 3.06 3.06 3h3jA1 TYR 234 HB3 0.03 0.11 0.02 -0.04 2.98 3.10 3h3jA1 TYR 234 HD2 0.04 0.00 0.01 -0.04 7.15 7.16 3h3jA1 TYR 234 HE2 0.15 0.06 -0.02 -0.04 6.85 7.00 3h3jA1 GLY 235 H 0.06 0.03 -0.07 -0.55 8.43 7.91 3h3jA1 GLY 235 HA2 0.08 0.18 0.34 -0.51 4.01 4.10 3h3jA1 GLY 235 HA3 0.05 0.06 0.25 -0.51 4.01 3.86 3h3jA1 VAL 236 H 0.05 0.02 -0.30 -0.55 8.24 7.47 3h3jA1 VAL 236 HA 0.02 0.07 0.38 -0.75 4.13 3.84 3h3jA1 VAL 236 HB 0.02 -0.03 -0.01 -0.04 2.12 2.06 3h3jA1 VAL 236 HG13 0.06 -0.00 -0.09 -0.04 0.97 0.90 3h3jA1 VAL 236 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 3h3jA1 ALA 237 H 0.13 0.45 -0.27 -0.55 8.40 8.16 3h3jA1 ALA 237 HA 0.19 0.00 0.36 -0.75 4.34 4.14 3h3jA1 ALA 237 HB3 0.23 0.04 -0.11 -0.04 1.41 1.54 3h3jA1 MET 238 H 0.14 0.56 -0.18 -0.55 8.47 8.44 3h3jA1 MET 238 HA 0.10 0.06 0.40 -0.75 4.52 4.33 3h3jA1 MET 238 HB2 0.09 0.08 0.13 -0.04 2.15 2.41 3h3jA1 MET 238 HB3 0.07 0.03 0.11 -0.04 2.03 2.20 3h3jA1 MET 238 HG2 0.04 -0.01 -0.03 -0.04 2.63 2.59 3h3jA1 MET 238 HG3 0.05 -0.03 -0.06 -0.04 2.56 2.48 3h3jA1 MET 238 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 3h3jA1 GLY 239 H 0.07 0.50 -0.16 -0.55 8.43 8.29 3h3jA1 GLY 239 HA2 0.05 0.06 0.43 -0.51 4.01 4.04 3h3jA1 GLY 239 HA3 0.03 -0.03 0.22 -0.51 4.01 3.72 3h3jA1 LEU 240 H 0.06 0.65 -0.16 -0.55 8.37 8.37 3h3jA1 LEU 240 HA 0.00 -0.00 0.41 -0.75 4.35 4.01 3h3jA1 LEU 240 HB2 0.01 0.13 0.11 -0.04 1.64 1.85 3h3jA1 LEU 240 HB3 -0.40 -0.02 -0.06 -0.04 1.64 1.12 3h3jA1 LEU 240 HG -0.05 0.04 -0.01 -0.04 1.64 1.58 3h3jA1 LEU 240 HD13 -0.17 -0.03 -0.17 -0.04 0.93 0.52 3h3jA1 LEU 240 HD23 -0.12 -0.01 -0.16 -0.04 0.89 0.55 3h3jA1 ALA 241 H 0.21 0.53 -0.21 -0.55 8.40 8.38 3h3jA1 ALA 241 HA 0.31 0.00 0.35 -0.75 4.34 4.25 3h3jA1 ALA 241 HB3 0.10 0.04 0.04 -0.04 1.41 1.55 3h3jA1 ARG 242 H 0.09 0.54 -0.16 -0.55 8.46 8.38 3h3jA1 ARG 242 HA 0.06 0.05 0.42 -0.75 4.34 4.12 3h3jA1 ARG 242 HB2 0.05 0.03 0.10 -0.04 1.90 2.04 3h3jA1 ARG 242 HB3 0.05 0.08 0.16 -0.04 1.80 2.05 3h3jA1 ARG 242 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.60 3h3jA1 ARG 242 HG3 0.04 -0.02 -0.26 -0.04 1.67 1.40 3h3jA1 ARG 242 HD2 0.04 -0.00 0.06 -0.04 3.22 3.28 3h3jA1 ARG 242 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 3h3jA1 ILE 243 H 0.07 0.51 -0.19 -0.55 8.25 8.09 3h3jA1 ILE 243 HA 0.05 0.01 0.34 -0.75 4.18 3.82 3h3jA1 ILE 243 HB 0.05 0.08 0.08 -0.04 1.89 2.06 3h3jA1 ILE 243 HG12 0.03 -0.02 -0.06 -0.04 1.49 1.39 3h3jA1 ILE 243 HG13 0.03 0.05 0.03 -0.04 1.21 1.28 3h3jA1 ILE 243 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.73 3h3jA1 ILE 243 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 3h3jA1 THR 244 H 0.14 0.43 -0.33 -0.55 8.28 7.98 3h3jA1 THR 244 HA 0.19 0.01 0.21 -0.75 4.39 4.05 3h3jA1 THR 244 HB 0.23 0.11 0.09 -0.04 4.32 4.71 3h3jA1 THR 244 HG23 0.34 -0.01 -0.16 -0.04 1.22 1.35 3h3jA1 GLU 245 H 0.12 0.66 -0.16 -0.55 8.60 8.67 3h3jA1 GLU 245 HA 0.14 0.03 0.47 -0.75 4.29 4.18 3h3jA1 GLU 245 HB2 0.07 0.01 0.07 -0.04 2.09 2.20 3h3jA1 GLU 245 HB3 0.07 0.11 0.13 -0.04 1.99 2.25 3h3jA1 GLU 245 HG2 0.05 -0.03 -0.24 -0.04 2.34 2.08 3h3jA1 GLU 245 HG3 0.06 0.03 -0.02 -0.04 2.34 2.37 3h3jA1 ALA 246 H 0.06 0.53 -0.18 -0.55 8.40 8.27 3h3jA1 ALA 246 HA 0.03 0.00 0.33 -0.75 4.34 3.95 3h3jA1 ALA 246 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 3h3jA1 ILE 247 H 0.01 0.46 -0.38 -0.55 8.25 7.79 3h3jA1 ILE 247 HA -0.11 0.04 0.19 -0.75 4.18 3.54 3h3jA1 ILE 247 HB -0.17 0.10 0.12 -0.04 1.89 1.89 3h3jA1 ILE 247 HG12 -0.08 0.05 -0.03 -0.04 1.49 1.39 3h3jA1 ILE 247 HG13 -0.03 0.07 -0.05 -0.04 1.21 1.16 3h3jA1 ILE 247 HG23 -0.59 0.01 -0.14 -0.04 0.93 0.16 3h3jA1 ILE 247 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.64 3h3jA1 PHE 248 H 0.12 0.57 0.01 -0.55 8.34 8.48 3h3jA1 PHE 248 HA 0.02 0.07 0.26 -0.75 4.62 4.21 3h3jA1 PHE 248 HB2 0.02 0.06 0.05 -0.04 3.15 3.24 3h3jA1 PHE 248 HB3 0.01 0.05 0.08 -0.04 3.06 3.17 3h3jA1 PHE 248 HD2 0.03 0.11 0.00 -0.04 7.28 7.38 3h3jA1 PHE 248 HE2 0.04 -0.04 -0.06 -0.04 7.38 7.28 3h3jA1 PHE 248 HZ 0.04 -0.06 -0.16 -0.04 7.32 7.10 3h3jA1 ARG 249 H 0.09 0.58 -0.26 -0.55 8.46 8.32 3h3jA1 ARG 249 HA 0.07 0.21 0.94 -0.75 4.34 4.80 3h3jA1 ARG 249 HB2 0.05 0.01 -0.00 -0.04 1.90 1.92 3h3jA1 ARG 249 HB3 0.04 -0.05 0.13 -0.04 1.80 1.87 3h3jA1 ARG 249 HG2 0.09 -0.02 -0.09 -0.04 1.67 1.61 3h3jA1 ARG 249 HG3 0.05 -0.08 -0.02 -0.04 1.67 1.59 3h3jA1 ARG 249 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 3h3jA1 ARG 249 HD3 0.04 -0.05 0.03 -0.04 3.22 3.20 3h3jA1 ASN 250 H -0.00 0.44 -0.46 -0.55 8.53 7.97 3h3jA1 ASN 250 HA -0.03 -0.19 0.47 -0.75 4.76 4.25 3h3jA1 ASN 250 HB2 -0.01 0.08 -0.03 -0.04 2.88 2.88 3h3jA1 ASN 250 HB3 0.00 0.13 -0.06 -0.04 2.79 2.82 3h3jA1 ASN 250 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.97 3h3jA1 ASN 250 HD22 -0.00 0.06 0.05 -0.04 7.74 7.81 3h3jA1 GLU 251 H -0.00 0.46 0.15 -0.55 8.60 8.66 3h3jA1 GLU 251 HA 0.01 0.22 0.15 -0.75 4.29 3.92 3h3jA1 GLU 251 HB2 0.01 -0.03 0.16 -0.04 2.09 2.18 3h3jA1 GLU 251 HB3 0.01 -0.07 -0.04 -0.04 1.99 1.84 3h3jA1 GLU 251 HG2 0.02 0.13 -0.10 -0.04 2.34 2.34 3h3jA1 GLU 251 HG3 0.02 0.04 -0.14 -0.04 2.34 2.23 3h3jA1 ASP 252 H -0.01 0.13 0.11 -0.55 8.40 8.08 3h3jA1 ASP 252 HA -0.01 -0.04 0.13 -0.75 4.63 3.96 3h3jA1 ASP 252 HB2 -0.00 0.28 0.21 -0.04 2.71 3.16 3h3jA1 ASP 252 HB3 -0.01 -0.09 0.23 -0.04 2.70 2.79 3h3jA1 ALA 253 H 0.00 0.23 0.02 -0.55 8.40 8.11 3h3jA1 ALA 253 HA 0.00 0.12 0.53 -0.75 4.34 4.24 3h3jA1 ALA 253 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 3h3jA1 VAL 254 H 0.00 0.16 0.14 -0.55 8.24 8.00 3h3jA1 VAL 254 HA -0.00 0.26 0.74 -0.75 4.13 4.38 3h3jA1 VAL 254 HB -0.00 -0.01 0.12 -0.04 2.12 2.19 3h3jA1 VAL 254 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.65 3h3jA1 VAL 254 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 3h3jA1 LEU 255 H 0.01 0.63 0.36 -0.55 8.37 8.82 3h3jA1 LEU 255 HA 0.02 0.15 0.85 -0.75 4.35 4.61 3h3jA1 LEU 255 HB2 0.01 0.02 -0.06 -0.04 1.64 1.57 3h3jA1 LEU 255 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.53 3h3jA1 LEU 255 HG 0.01 0.01 -0.51 -0.04 1.64 1.11 3h3jA1 LEU 255 HD13 0.03 0.00 -0.16 -0.04 0.93 0.75 3h3jA1 LEU 255 HD23 0.02 0.06 -0.08 -0.04 0.89 0.85 3h3jA1 THR 256 H 0.02 0.17 0.09 -0.55 8.28 8.00 3h3jA1 THR 256 HA 0.01 0.30 0.58 -0.75 4.39 4.52 3h3jA1 THR 256 HB 0.02 -0.02 -0.15 -0.04 4.32 4.13 3h3jA1 THR 256 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.06 3h3jA1 VAL 257 H 0.01 0.63 0.35 -0.55 8.24 8.68 3h3jA1 VAL 257 HA 0.01 0.18 0.73 -0.75 4.13 4.29 3h3jA1 VAL 257 HB 0.03 0.21 0.08 -0.04 2.12 2.41 3h3jA1 VAL 257 HG13 0.02 0.00 -0.33 -0.04 0.97 0.62 3h3jA1 VAL 257 HG23 0.02 0.02 -0.26 -0.04 0.95 0.69 3h3jA1 SER 258 H 0.04 0.44 -0.18 -0.55 8.46 8.21 3h3jA1 SER 258 HA 0.06 0.14 0.37 -0.75 4.49 4.31 3h3jA1 SER 258 HB2 0.06 -0.20 -0.10 -0.04 3.95 3.66 3h3jA1 SER 258 HB3 0.13 -0.06 0.10 -0.04 3.93 4.06 3h3jA1 ALA 259 H -0.04 0.54 0.31 -0.55 8.40 8.66 3h3jA1 ALA 259 HA -0.25 0.26 0.91 -0.75 4.34 4.51 3h3jA1 ALA 259 HB3 -0.12 0.03 -0.08 -0.04 1.41 1.20 3h3jA1 LEU 260 H -0.91 0.26 0.14 -0.55 8.37 7.31 3h3jA1 LEU 260 HA -0.82 0.10 0.55 -0.75 4.35 3.43 3h3jA1 LEU 260 HB2 -1.27 0.04 0.06 -0.04 1.64 0.42 3h3jA1 LEU 260 HB3 -0.66 0.00 0.10 -0.04 1.64 1.05 3h3jA1 LEU 260 HG -0.45 0.05 -0.35 -0.04 1.64 0.85 3h3jA1 LEU 260 HD13 -0.46 -0.00 -0.15 -0.04 0.93 0.28 3h3jA1 LEU 260 HD23 -1.11 0.01 -0.06 -0.04 0.89 -0.31 3h3jA1 LEU 261 H -0.20 0.55 0.30 -0.55 8.37 8.47 3h3jA1 LEU 261 HA -0.08 0.10 0.84 -0.75 4.35 4.46 3h3jA1 LEU 261 HB2 0.00 -0.05 -0.07 -0.04 1.64 1.48 3h3jA1 LEU 261 HB3 0.05 0.07 -0.01 -0.04 1.64 1.72 3h3jA1 LEU 261 HG -0.01 0.10 -0.05 -0.04 1.64 1.64 3h3jA1 LEU 261 HD13 0.27 0.02 -0.16 -0.04 0.93 1.02 3h3jA1 LEU 261 HD23 0.06 -0.00 -0.23 -0.04 0.89 0.67 3h3jA1 GLU 262 H -0.05 0.11 0.09 -0.55 8.60 8.20 3h3jA1 GLU 262 HA -0.02 0.09 0.88 -0.75 4.29 4.49 3h3jA1 GLU 262 HB2 -0.04 0.01 0.16 -0.04 2.09 2.18 3h3jA1 GLU 262 HB3 -0.01 0.04 0.20 -0.04 1.99 2.18 3h3jA1 GLU 262 HG2 -0.08 0.04 -0.14 -0.04 2.34 2.12 3h3jA1 GLU 262 HG3 -0.13 0.00 -0.39 -0.04 2.34 1.78 3h3jA1 GLY 263 H 0.01 0.68 0.06 -0.55 8.43 8.64 3h3jA1 GLY 263 HA2 0.01 0.01 0.22 -0.51 4.01 3.75 3h3jA1 GLY 263 HA3 -0.01 0.24 0.93 -0.51 4.01 4.66 3h3jA1 GLU 264 H -0.01 -0.02 -0.06 -0.55 8.60 7.96 3h3jA1 GLU 264 HA -0.13 0.08 0.41 -0.75 4.29 3.90 3h3jA1 GLU 264 HB2 0.06 -0.03 0.04 -0.04 2.09 2.12 3h3jA1 GLU 264 HB3 -0.15 0.04 -0.05 -0.04 1.99 1.79 3h3jA1 GLU 264 HG2 -0.07 0.08 -0.06 -0.04 2.34 2.25 3h3jA1 GLU 264 HG3 -0.09 0.05 -0.01 -0.04 2.34 2.25 3h3jA1 TYR 265 H -0.38 0.16 0.16 -0.55 8.29 7.68 3h3jA1 TYR 265 HA -0.10 0.03 0.31 -0.75 4.56 4.06 3h3jA1 TYR 265 HB2 0.01 0.15 -0.07 -0.04 3.06 3.11 3h3jA1 TYR 265 HB3 -0.23 -0.01 0.13 -0.04 2.98 2.83 3h3jA1 TYR 265 HD2 -0.25 0.00 -0.16 -0.04 7.15 6.70 3h3jA1 TYR 265 HE2 -0.20 0.12 -0.01 -0.04 6.85 6.72 3h3jA1 GLU 266 H 0.01 0.30 -0.45 -0.55 8.60 7.92 3h3jA1 GLU 266 HA 0.03 0.09 0.21 -0.75 4.29 3.86 3h3jA1 GLU 266 HB2 0.07 0.14 -0.10 -0.04 2.09 2.17 3h3jA1 GLU 266 HB3 0.04 -0.02 0.16 -0.04 1.99 2.13 3h3jA1 GLU 266 HG2 0.00 0.05 0.00 -0.04 2.34 2.35 3h3jA1 GLU 266 HG3 0.00 -0.11 -0.20 -0.04 2.34 1.99 3h3jA1 GLU 267 H 0.11 0.40 -0.47 -0.55 8.60 8.09 3h3jA1 GLU 267 HA 0.06 0.20 0.84 -0.75 4.29 4.64 3h3jA1 GLU 267 HB2 0.17 -0.00 -0.12 -0.04 2.09 2.09 3h3jA1 GLU 267 HB3 0.06 -0.01 -0.07 -0.04 1.99 1.93 3h3jA1 GLU 267 HG2 0.23 0.23 -0.49 -0.04 2.34 2.26 3h3jA1 GLU 267 HG3 0.24 -0.09 -0.14 -0.04 2.34 2.31 3h3jA1 GLU 268 H 0.03 0.30 0.09 -0.55 8.60 8.47 3h3jA1 GLU 268 HA 0.01 0.17 0.65 -0.75 4.29 4.37 3h3jA1 GLU 268 HB2 0.03 0.04 -0.08 -0.04 2.09 2.03 3h3jA1 GLU 268 HB3 0.03 0.01 0.04 -0.04 1.99 2.04 3h3jA1 GLU 268 HG2 0.02 -0.03 -0.33 -0.04 2.34 1.96 3h3jA1 GLU 268 HG3 0.03 -0.07 -0.60 -0.04 2.34 1.66 3h3jA1 ASP 269 H 0.02 0.30 0.24 -0.55 8.40 8.41 3h3jA1 ASP 269 HA 0.16 0.02 0.35 -0.75 4.63 4.40 3h3jA1 ASP 269 HB2 0.12 -0.03 -0.09 -0.04 2.71 2.66 3h3jA1 ASP 269 HB3 0.07 0.12 -0.03 -0.04 2.70 2.82 3h3jA1 VAL 270 H -0.00 0.21 -0.04 -0.55 8.24 7.86 3h3jA1 VAL 270 HA -0.04 0.08 0.55 -0.75 4.13 3.97 3h3jA1 VAL 270 HB -0.07 0.22 -0.20 -0.04 2.12 2.03 3h3jA1 VAL 270 HG13 -0.03 -0.04 -0.27 -0.04 0.97 0.59 3h3jA1 VAL 270 HG23 -0.09 0.01 -0.11 -0.04 0.95 0.72 3h3jA1 TYR 271 H 0.28 0.16 0.07 -0.55 8.29 8.25 3h3jA1 TYR 271 HA -0.04 0.39 0.62 -0.75 4.56 4.78 3h3jA1 TYR 271 HB2 0.09 0.05 0.11 -0.04 3.06 3.27 3h3jA1 TYR 271 HB3 -0.00 -0.13 -0.14 -0.04 2.98 2.66 3h3jA1 TYR 271 HD2 0.02 -0.09 -0.35 -0.04 7.15 6.69 3h3jA1 TYR 271 HE2 -0.41 0.16 -0.05 -0.04 6.85 6.52 3h3jA1 ILE 272 H -0.02 0.63 0.26 -0.55 8.25 8.57 3h3jA1 ILE 272 HA -0.00 -0.05 0.52 -0.75 4.18 3.90 3h3jA1 ILE 272 HB -0.10 0.11 -0.44 -0.04 1.89 1.41 3h3jA1 ILE 272 HG12 -0.16 0.06 -0.14 -0.04 1.49 1.21 3h3jA1 ILE 272 HG13 -0.13 -0.12 -0.29 -0.04 1.21 0.62 3h3jA1 ILE 272 HG23 0.01 0.05 -0.26 -0.04 0.93 0.69 3h3jA1 ILE 272 HD13 -0.59 0.01 -0.14 -0.04 0.88 0.11 3h3jA1 GLY 273 H 0.00 0.34 0.00 -0.55 8.43 8.23 3h3jA1 GLY 273 HA2 0.03 0.21 0.25 -0.51 4.01 3.99 3h3jA1 GLY 273 HA3 0.03 -0.03 0.27 -0.51 4.01 3.77 3h3jA1 VAL 274 H 0.01 0.72 0.45 -0.55 8.24 8.87 3h3jA1 VAL 274 HA -0.05 0.07 0.74 -0.75 4.13 4.14 3h3jA1 VAL 274 HB 0.02 0.18 0.09 -0.04 2.12 2.37 3h3jA1 VAL 274 HG13 -0.15 -0.03 -0.22 -0.04 0.97 0.52 3h3jA1 VAL 274 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 3h3jA1 PRO 275 HA 0.00 0.12 0.49 -0.51 4.44 4.54 3h3jA1 PRO 275 HB2 -0.01 0.03 -0.10 -0.04 2.28 2.16 3h3jA1 PRO 275 HB3 -0.02 0.01 -0.03 -0.04 2.02 1.93 3h3jA1 PRO 275 HG2 0.05 0.26 0.14 -0.04 2.03 2.45 3h3jA1 PRO 275 HG3 -0.02 0.01 -0.00 -0.04 2.03 1.98 3h3jA1 PRO 275 HD2 -0.06 0.09 0.24 -0.04 3.68 3.90 3h3jA1 PRO 275 HD3 -0.03 0.07 0.04 -0.04 3.65 3.68 3h3jA1 ALA 276 H 0.00 0.57 0.37 -0.55 8.40 8.80 3h3jA1 ALA 276 HA -0.01 0.02 0.83 -0.75 4.34 4.42 3h3jA1 ALA 276 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 3h3jA1 VAL 277 H -0.01 0.56 0.24 -0.55 8.24 8.47 3h3jA1 VAL 277 HA -0.01 0.22 0.55 -0.75 4.13 4.14 3h3jA1 VAL 277 HB -0.02 -0.12 0.13 -0.04 2.12 2.08 3h3jA1 VAL 277 HG13 -0.01 0.02 -0.27 -0.04 0.97 0.66 3h3jA1 VAL 277 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 3h3jA1 ILE 278 H -0.00 0.68 0.25 -0.55 8.25 8.63 3h3jA1 ILE 278 HA -0.01 0.29 0.91 -0.75 4.18 4.62 3h3jA1 ILE 278 HB 0.00 -0.06 0.10 -0.04 1.89 1.89 3h3jA1 ILE 278 HG12 0.00 0.16 -0.01 -0.04 1.49 1.60 3h3jA1 ILE 278 HG13 0.01 -0.07 -0.08 -0.04 1.21 1.02 3h3jA1 ILE 278 HG23 -0.00 0.01 -0.23 -0.04 0.93 0.67 3h3jA1 ILE 278 HD13 0.01 0.00 -0.32 -0.04 0.88 0.53 3h3jA1 ASN 279 H -0.03 0.70 0.31 -0.55 8.53 8.96 3h3jA1 ASN 279 HA -0.03 0.16 0.60 -0.75 4.76 4.74 3h3jA1 ASN 279 HB2 -0.02 0.02 0.15 -0.04 2.88 2.98 3h3jA1 ASN 279 HB3 -0.02 -0.01 -0.12 -0.04 2.79 2.60 3h3jA1 ASN 279 HD21 -0.02 0.04 -0.08 -0.04 7.03 6.93 3h3jA1 ASN 279 HD22 -0.02 0.05 -0.09 -0.04 7.74 7.64 3h3jA1 ARG 280 H -0.05 0.15 0.23 -0.55 8.46 8.25 3h3jA1 ARG 280 HA -0.17 0.24 0.44 -0.75 4.34 4.10 3h3jA1 ARG 280 HB2 -0.06 0.05 0.21 -0.04 1.90 2.06 3h3jA1 ARG 280 HB3 -0.05 -0.06 0.09 -0.04 1.80 1.74 3h3jA1 ARG 280 HG2 -0.04 -0.00 0.03 -0.04 1.67 1.62 3h3jA1 ARG 280 HG3 -0.09 -0.01 -0.00 -0.04 1.67 1.53 3h3jA1 ARG 280 HD2 -0.34 -0.04 0.03 -0.04 3.22 2.82 3h3jA1 ARG 280 HD3 -0.11 0.09 0.04 -0.04 3.22 3.21 3h3jA1 ASN 281 H -0.05 -0.07 -0.57 -0.55 8.53 7.29 3h3jA1 ASN 281 HA -0.06 0.19 0.51 -0.75 4.76 4.66 3h3jA1 ASN 281 HB2 -0.03 -0.10 -0.03 -0.04 2.88 2.68 3h3jA1 ASN 281 HB3 -0.02 0.02 -0.15 -0.04 2.79 2.59 3h3jA1 ASN 281 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.97 3h3jA1 ASN 281 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 3h3jA1 GLY 282 H -0.06 0.53 -0.25 -0.55 8.43 8.11 3h3jA1 GLY 282 HA2 -0.02 -0.03 0.25 -0.51 4.01 3.70 3h3jA1 GLY 282 HA3 0.00 0.42 0.87 -0.51 4.01 4.79 3h3jA1 ILE 283 H 0.02 0.63 0.25 -0.55 8.25 8.59 3h3jA1 ILE 283 HA -0.01 0.14 0.72 -0.75 4.18 4.28 3h3jA1 ILE 283 HB -0.01 0.05 0.16 -0.04 1.89 2.05 3h3jA1 ILE 283 HG12 0.00 -0.04 -0.12 -0.04 1.49 1.30 3h3jA1 ILE 283 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.12 3h3jA1 ILE 283 HG23 -0.04 -0.03 -0.31 -0.04 0.93 0.51 3h3jA1 ILE 283 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 3h3jA1 ARG 284 H -0.01 0.66 0.31 -0.55 8.46 8.86 3h3jA1 ARG 284 HA -0.01 0.08 0.45 -0.75 4.34 4.10 3h3jA1 ARG 284 HB2 -0.02 -0.04 -0.03 -0.04 1.90 1.77 3h3jA1 ARG 284 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.74 3h3jA1 ARG 284 HG2 -0.02 -0.00 -0.13 -0.04 1.67 1.48 3h3jA1 ARG 284 HG3 -0.02 -0.00 -0.02 -0.04 1.67 1.59 3h3jA1 ARG 284 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.11 3h3jA1 ARG 284 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 3h3jA1 ASN 285 H -0.02 0.26 0.12 -0.55 8.53 8.34 3h3jA1 ASN 285 HA -0.03 0.09 0.33 -0.75 4.76 4.39 3h3jA1 ASN 285 HB2 -0.03 0.01 0.09 -0.04 2.88 2.91 3h3jA1 ASN 285 HB3 -0.03 0.19 -0.03 -0.04 2.79 2.89 3h3jA1 ASN 285 HD21 -0.03 -0.06 -0.20 -0.04 7.03 6.71 3h3jA1 ASN 285 HD22 -0.03 0.37 -0.38 -0.04 7.74 7.65 3h3jA1 VAL 286 H -0.04 0.14 0.11 -0.55 8.24 7.89 3h3jA1 VAL 286 HA -0.01 0.11 0.79 -0.75 4.13 4.27 3h3jA1 VAL 286 HB -0.03 -0.07 0.09 -0.04 2.12 2.08 3h3jA1 VAL 286 HG13 0.09 0.00 -0.22 -0.04 0.97 0.80 3h3jA1 VAL 286 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.80 3h3jA1 VAL 287 H 0.01 0.69 0.27 -0.55 8.24 8.66 3h3jA1 VAL 287 HA -0.04 0.13 0.72 -0.75 4.13 4.19 3h3jA1 VAL 287 HB -0.00 -0.00 -0.09 -0.04 2.12 1.99 3h3jA1 VAL 287 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.63 3h3jA1 VAL 287 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.67 3h3jA1 GLU 288 H -0.11 0.21 0.06 -0.55 8.60 8.22 3h3jA1 GLU 288 HA -0.48 0.11 0.80 -0.75 4.29 3.96 3h3jA1 GLU 288 HB2 -0.28 0.01 0.01 -0.04 2.09 1.80 3h3jA1 GLU 288 HB3 -0.23 0.03 0.13 -0.04 1.99 1.89 3h3jA1 GLU 288 HG2 -0.48 0.08 -0.10 -0.04 2.34 1.80 3h3jA1 GLU 288 HG3 -1.30 -0.01 0.05 -0.04 2.34 1.04 3h3jA1 ILE 289 H 0.03 0.15 0.11 -0.55 8.25 7.99 3h3jA1 ILE 289 HA -0.06 0.23 0.81 -0.75 4.18 4.40 3h3jA1 ILE 289 HB -0.05 0.07 0.03 -0.04 1.89 1.90 3h3jA1 ILE 289 HG12 0.14 -0.05 0.00 -0.04 1.49 1.54 3h3jA1 ILE 289 HG13 0.03 0.08 -0.44 -0.04 1.21 0.84 3h3jA1 ILE 289 HG23 -0.04 0.02 -0.22 -0.04 0.93 0.64 3h3jA1 ILE 289 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.69 3h3jA1 PRO 290 HA -0.03 0.06 0.57 -0.51 4.44 4.53 3h3jA1 PRO 290 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 3h3jA1 PRO 290 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 3h3jA1 PRO 290 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 3h3jA1 PRO 290 HG3 -0.01 0.08 0.06 -0.04 2.03 2.11 3h3jA1 PRO 290 HD2 -0.03 0.07 0.19 -0.04 3.68 3.87 3h3jA1 PRO 290 HD3 -0.04 0.20 0.16 -0.04 3.65 3.92 3h3jA1 LEU 291 H 0.01 0.23 0.19 -0.55 8.37 8.25 3h3jA1 LEU 291 HA 0.03 0.08 0.80 -0.75 4.35 4.50 3h3jA1 LEU 291 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 3h3jA1 LEU 291 HB3 0.02 -0.12 -0.03 -0.04 1.64 1.47 3h3jA1 LEU 291 HG 0.07 0.16 -0.19 -0.04 1.64 1.64 3h3jA1 LEU 291 HD13 -0.18 0.01 -0.14 -0.04 0.93 0.58 3h3jA1 LEU 291 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 3h3jA1 ASN 292 H 0.05 0.04 0.12 -0.55 8.53 8.19 3h3jA1 ASN 292 HA 0.03 0.27 0.68 -0.75 4.76 4.99 3h3jA1 ASN 292 HB2 0.03 0.03 0.19 -0.04 2.88 3.10 3h3jA1 ASN 292 HB3 0.05 0.12 0.12 -0.04 2.79 3.04 3h3jA1 ASN 292 HD21 0.09 0.01 0.02 -0.04 7.03 7.11 3h3jA1 ASN 292 HD22 0.07 0.14 0.03 -0.04 7.74 7.94 3h3jA1 ASP 293 H 0.02 0.22 0.16 -0.55 8.40 8.26 3h3jA1 ASP 293 HA 0.03 0.14 0.28 -0.75 4.63 4.32 3h3jA1 ASP 293 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 3h3jA1 ASP 293 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 3h3jA1 GLU 294 H 0.03 0.08 -0.11 -0.55 8.60 8.05 3h3jA1 GLU 294 HA 0.02 0.14 0.46 -0.75 4.29 4.15 3h3jA1 GLU 294 HB2 0.02 0.06 0.09 -0.04 2.09 2.22 3h3jA1 GLU 294 HB3 0.04 -0.08 0.07 -0.04 1.99 1.97 3h3jA1 GLU 294 HG2 0.03 0.01 -0.28 -0.04 2.34 2.05 3h3jA1 GLU 294 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 3h3jA1 GLU 295 H 0.04 0.04 -0.31 -0.55 8.60 7.83 3h3jA1 GLU 295 HA 0.04 0.10 0.42 -0.75 4.29 4.10 3h3jA1 GLU 295 HB2 0.04 -0.03 0.14 -0.04 2.09 2.20 3h3jA1 GLU 295 HB3 0.02 0.06 0.03 -0.04 1.99 2.07 3h3jA1 GLU 295 HG2 0.02 0.23 0.10 -0.04 2.34 2.66 3h3jA1 GLU 295 HG3 0.06 -0.06 0.04 -0.04 2.34 2.34 3h3jA1 GLN 296 H 0.05 0.62 -0.14 -0.55 8.47 8.45 3h3jA1 GLN 296 HA 0.09 0.02 0.38 -0.75 4.36 4.10 3h3jA1 GLN 296 HB2 0.04 0.08 0.09 -0.04 2.15 2.32 3h3jA1 GLN 296 HB3 0.06 0.01 -0.01 -0.04 2.02 2.04 3h3jA1 GLN 296 HG2 0.04 -0.04 -0.01 -0.04 2.40 2.36 3h3jA1 GLN 296 HG3 0.04 0.13 -0.19 -0.04 2.39 2.32 3h3jA1 GLN 296 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 3h3jA1 GLN 296 HE22 0.02 0.48 -0.03 -0.04 7.69 8.11 3h3jA1 SER 297 H 0.05 0.50 -0.24 -0.55 8.46 8.22 3h3jA1 SER 297 HA 0.05 0.03 0.37 -0.75 4.49 4.19 3h3jA1 SER 297 HB2 0.02 0.10 0.20 -0.04 3.95 4.23 3h3jA1 SER 297 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 3h3jA1 LYS 298 H 0.05 0.50 -0.08 -0.55 8.42 8.33 3h3jA1 LYS 298 HA 0.05 0.02 0.42 -0.75 4.32 4.06 3h3jA1 LYS 298 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 3h3jA1 LYS 298 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 3h3jA1 LYS 298 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.43 3h3jA1 LYS 298 HG3 -0.00 0.08 0.11 -0.04 1.46 1.60 3h3jA1 LYS 298 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.54 3h3jA1 LYS 298 HD3 -0.08 0.04 0.02 -0.04 1.68 1.63 3h3jA1 LYS 298 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 3h3jA1 LYS 298 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.88 3h3jA1 PHE 299 H 0.18 0.69 -0.09 -0.55 8.34 8.57 3h3jA1 PHE 299 HA -0.04 -0.03 0.47 -0.75 4.62 4.27 3h3jA1 PHE 299 HB2 -0.07 0.02 0.08 -0.04 3.15 3.14 3h3jA1 PHE 299 HB3 -0.02 0.11 0.10 -0.04 3.06 3.21 3h3jA1 PHE 299 HD2 -0.09 0.05 -0.13 -0.04 7.28 7.06 3h3jA1 PHE 299 HE2 -0.16 0.06 -0.03 -0.04 7.38 7.21 3h3jA1 PHE 299 HZ -0.26 0.03 -0.15 -0.04 7.32 6.90 3h3jA1 ALA 300 H 0.16 0.60 -0.10 -0.55 8.40 8.52 3h3jA1 ALA 300 HA 0.06 0.04 0.43 -0.75 4.34 4.11 3h3jA1 ALA 300 HB3 0.09 0.04 0.10 -0.04 1.41 1.60 3h3jA1 HIS 301 H 0.12 0.47 -0.20 -0.55 8.41 8.25 3h3jA1 HIS 301 HA -0.03 0.02 0.47 -0.75 4.63 4.34 3h3jA1 HIS 301 HB2 -0.01 0.05 0.13 -0.04 3.26 3.40 3h3jA1 HIS 301 HB3 -0.02 0.14 0.20 -0.04 3.20 3.48 3h3jA1 HIS 301 HD2 -0.02 0.04 -0.05 -0.04 6.97 6.90 3h3jA1 HIS 301 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 3h3jA1 SER 302 H -0.07 0.58 -0.13 -0.55 8.46 8.29 3h3jA1 SER 302 HA -0.17 -0.04 0.48 -0.75 4.49 3.99 3h3jA1 SER 302 HB2 -0.11 0.38 0.22 -0.04 3.95 4.40 3h3jA1 SER 302 HB3 -0.38 0.08 0.21 -0.04 3.93 3.80 3h3jA1 ALA 303 H -0.33 0.67 -0.05 -0.55 8.40 8.14 3h3jA1 ALA 303 HA -0.23 -0.06 0.37 -0.75 4.34 3.66 3h3jA1 ALA 303 HB3 -0.20 0.05 0.06 -0.04 1.41 1.28 3h3jA1 LYS 304 H -0.13 0.64 -0.13 -0.55 8.42 8.24 3h3jA1 LYS 304 HA -0.08 0.02 0.41 -0.75 4.32 3.92 3h3jA1 LYS 304 HB2 -0.05 0.05 0.12 -0.04 1.87 1.95 3h3jA1 LYS 304 HB3 -0.12 0.09 0.18 -0.04 1.79 1.89 3h3jA1 LYS 304 HG2 -0.09 -0.04 -0.26 -0.04 1.46 1.03 3h3jA1 LYS 304 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 3h3jA1 LYS 304 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.67 3h3jA1 LYS 304 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 3h3jA1 LYS 304 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 3h3jA1 LYS 304 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 3h3jA1 THR 305 H -0.25 0.59 -0.19 -0.55 8.28 7.88 3h3jA1 THR 305 HA -0.16 0.02 0.40 -0.75 4.39 3.89 3h3jA1 THR 305 HB -0.20 0.10 0.23 -0.04 4.32 4.40 3h3jA1 THR 305 HG23 -0.11 -0.05 -0.07 -0.04 1.22 0.95 3h3jA1 LEU 306 H -0.15 0.55 -0.08 -0.55 8.37 8.15 3h3jA1 LEU 306 HA -0.10 -0.07 0.53 -0.75 4.35 3.97 3h3jA1 LEU 306 HB2 -0.12 0.19 0.17 -0.04 1.64 1.84 3h3jA1 LEU 306 HB3 -0.10 -0.04 0.02 -0.04 1.64 1.48 3h3jA1 LEU 306 HG -0.12 0.12 0.08 -0.04 1.64 1.69 3h3jA1 LEU 306 HD13 -0.09 -0.00 0.00 -0.04 0.93 0.79 3h3jA1 LEU 306 HD23 -0.06 -0.06 0.01 -0.04 0.89 0.73 3h3jA1 LYS 307 H -0.11 0.69 -0.00 -0.55 8.42 8.45 3h3jA1 LYS 307 HA -0.13 0.02 0.48 -0.75 4.32 3.93 3h3jA1 LYS 307 HB2 -0.08 0.05 0.16 -0.04 1.87 1.96 3h3jA1 LYS 307 HB3 -0.07 -0.01 0.06 -0.04 1.79 1.73 3h3jA1 LYS 307 HG2 -0.11 0.09 0.09 -0.04 1.46 1.49 3h3jA1 LYS 307 HG3 -0.10 -0.01 0.06 -0.04 1.46 1.37 3h3jA1 LYS 307 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.49 3h3jA1 LYS 307 HD3 -0.04 -0.06 -0.04 -0.04 1.68 1.50 3h3jA1 LYS 307 HE2 -0.03 -0.07 0.03 -0.04 2.99 2.87 3h3jA1 LYS 307 HE3 -0.03 0.23 0.08 -0.04 2.99 3.23 3h3jA1 ASP 308 H -0.09 0.69 -0.14 -0.55 8.40 8.32 3h3jA1 ASP 308 HA -0.05 0.05 0.46 -0.75 4.63 4.33 3h3jA1 ASP 308 HB2 -0.07 0.08 0.17 -0.04 2.71 2.85 3h3jA1 ASP 308 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.57 3h3jA1 ILE 309 H -0.07 0.42 -0.13 -0.55 8.25 7.91 3h3jA1 ILE 309 HA -0.04 0.04 0.52 -0.75 4.18 3.95 3h3jA1 ILE 309 HB -0.07 0.07 0.23 -0.04 1.89 2.09 3h3jA1 ILE 309 HG12 -0.04 -0.02 0.05 -0.04 1.49 1.45 3h3jA1 ILE 309 HG13 -0.06 0.19 0.12 -0.04 1.21 1.42 3h3jA1 ILE 309 HG23 -0.04 -0.03 -0.04 -0.04 0.93 0.77 3h3jA1 ILE 309 HD13 -0.05 -0.05 0.03 -0.04 0.88 0.77 3h3jA1 MET 310 H -0.10 0.60 -0.08 -0.55 8.47 8.35 3h3jA1 MET 310 HA -0.07 -0.07 0.41 -0.75 4.52 4.04 3h3jA1 MET 310 HB2 -0.17 0.15 0.08 -0.04 2.15 2.17 3h3jA1 MET 310 HB3 -0.21 -0.06 0.10 -0.04 2.03 1.81 3h3jA1 MET 310 HG2 -0.16 -0.20 0.07 -0.04 2.63 2.29 3h3jA1 MET 310 HG3 -0.15 0.80 0.27 -0.04 2.56 3.45 3h3jA1 MET 310 HE3 -0.82 -0.02 0.02 -0.04 2.10 1.24 3h3jA1 ALA 311 H -0.06 0.43 -0.30 -0.55 8.40 7.92 3h3jA1 ALA 311 HA -0.02 0.04 0.40 -0.75 4.34 4.00 3h3jA1 ALA 311 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 3h3jA1 GLU 312 H -0.03 0.30 -0.42 -0.55 8.60 7.91 3h3jA1 GLU 312 HA -0.01 0.15 0.68 -0.75 4.29 4.36 3h3jA1 GLU 312 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.09 3h3jA1 GLU 312 HB3 -0.02 0.09 0.10 -0.04 1.99 2.11 3h3jA1 GLU 312 HG2 -0.02 0.22 -0.07 -0.04 2.34 2.43 3h3jA1 GLU 312 HG3 -0.01 -0.12 -0.13 -0.04 2.34 2.04 3h3jA1 ALA 313 H -0.01 0.35 -0.28 -0.55 8.40 7.91 3h3jA1 ALA 313 HA 0.00 -0.06 0.47 -0.75 4.34 4.00 3h3jA1 ALA 313 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 3h3jA1 GLU 314 H 0.02 0.11 0.23 -0.55 8.60 8.41 3h3jA1 GLU 314 HA 0.02 0.15 0.35 -0.75 4.29 4.06 3h3jA1 GLU 314 HB2 0.02 -0.03 0.20 -0.04 2.09 2.23 3h3jA1 GLU 314 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 3h3jA1 GLU 314 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 3h3jA1 GLU 314 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 3h3jA1 GLU 315 H 0.05 0.00 -0.20 -0.55 8.60 7.91 3h3jA1 GLU 315 HA 0.07 0.10 0.27 -0.75 4.29 3.97 3h3jA1 GLU 315 HB2 0.16 -0.06 -0.08 -0.04 2.09 2.07 3h3jA1 GLU 315 HB3 0.19 0.06 -0.01 -0.04 1.99 2.19 3h3jA1 GLU 315 HG2 0.08 -0.06 -0.19 -0.04 2.34 2.13 3h3jA1 GLU 315 HG3 0.04 0.05 -0.04 -0.04 2.34 2.35 3h3jA1 LEU 316 H 0.08 0.38 -0.68 -0.55 8.37 7.61 3h3jA1 LEU 316 HA 0.17 0.12 0.14 -0.75 4.35 4.04 3h3jA1 LEU 316 HB2 0.05 -0.16 -0.02 -0.04 1.64 1.47 3h3jA1 LEU 316 HB3 0.05 0.22 0.09 -0.04 1.64 1.96 3h3jA1 LEU 316 HG 0.13 0.04 -0.01 -0.04 1.64 1.75 3h3jA1 LEU 316 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 3h3jA1 LEU 316 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.80