============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 14 1.040 14.263 30.438 20.824 -99.200 -91.000 TRP6 14 1.020 14.022 28.310 21.834 -99.200 -91.000 HIS 20 0.900 16.724 35.001 31.836 -99.200 -91.000 TYR 24 0.840 15.639 29.820 30.133 -99.200 -91.000 PHE 33 1.000 25.850 16.198 30.101 -99.200 -91.000 PHE 36 1.000 17.243 10.856 29.220 -99.200 -91.000 TYR 42 0.840 27.279 10.591 21.667 -99.200 -91.000 PHE 43 1.000 28.511 17.225 24.681 -99.200 -91.000 HIS 45 0.900 34.785 17.348 24.642 -99.200 -91.000 PHE 46 1.000 31.957 20.500 26.614 -99.200 -91.000 HIS 50 0.900 24.316 23.258 38.951 -99.200 -91.000 HIS 58 0.900 28.098 22.413 23.131 -99.200 -91.000 HIS 72 0.900 17.918 32.280 10.055 -99.200 -91.000 HIS 87 0.900 25.395 18.506 16.122 -99.200 -91.000 HIS 89 0.900 28.509 14.234 6.690 -99.200 -91.000 PHE 98 1.000 20.486 14.721 17.217 -99.200 -91.000 HIS 103 0.900 11.876 14.667 28.356 -99.200 -91.000 HIS 112 0.900 14.602 28.225 34.645 -99.200 -91.000 HIS 113 0.900 10.340 31.964 31.237 -99.200 -91.000 PHE 117 1.000 6.232 23.654 27.960 -99.200 -91.000 HIS 122 0.900 4.568 20.165 25.774 -99.200 -91.000 PHE 128 1.000 12.440 25.346 16.862 -99.200 -91.000 TYR 140 0.840 22.680 9.477 10.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hrwA1 VAL 1 HA -0.01 -0.01 0.18 -0.75 4.13 3.54 3hrwA1 VAL 1 HB -0.01 -0.12 0.12 -0.04 2.12 2.07 3hrwA1 VAL 1 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 3hrwA1 VAL 1 HG23 -0.01 0.01 0.03 -0.04 0.95 0.93 3hrwA1 LEU 2 H -0.00 0.07 0.09 -0.55 8.37 7.98 3hrwA1 LEU 2 HA 0.00 -0.08 0.36 -0.75 4.35 3.87 3hrwA1 LEU 2 HB2 -0.00 0.17 -0.20 -0.04 1.64 1.57 3hrwA1 LEU 2 HB3 0.00 -0.02 0.23 -0.04 1.64 1.82 3hrwA1 LEU 2 HG 0.03 -0.05 -0.01 -0.04 1.64 1.57 3hrwA1 LEU 2 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 3hrwA1 LEU 2 HD23 0.02 0.02 0.00 -0.04 0.89 0.90 3hrwA1 SER 3 H -0.01 0.07 0.11 -0.55 8.46 8.08 3hrwA1 SER 3 HA -0.01 0.28 0.83 -0.75 4.49 4.83 3hrwA1 SER 3 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.88 3hrwA1 SER 3 HB3 -0.01 -0.04 -0.05 -0.04 3.93 3.78 3hrwA1 GLY 4 H -0.01 0.26 0.12 -0.55 8.43 8.25 3hrwA1 GLY 4 HA2 -0.01 0.10 0.40 -0.51 4.01 3.98 3hrwA1 GLY 4 HA3 -0.01 0.06 0.30 -0.51 4.01 3.86 3hrwA1 GLU 5 H -0.01 0.10 -0.03 -0.55 8.60 8.12 3hrwA1 GLU 5 HA -0.01 0.03 0.44 -0.75 4.29 4.00 3hrwA1 GLU 5 HB2 -0.01 0.00 0.16 -0.04 2.09 2.20 3hrwA1 GLU 5 HB3 -0.02 0.04 0.00 -0.04 1.99 1.98 3hrwA1 GLU 5 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 3hrwA1 GLU 5 HG3 -0.01 0.00 0.07 -0.04 2.34 2.36 3hrwA1 ASP 6 H -0.02 0.38 0.11 -0.55 8.40 8.33 3hrwA1 ASP 6 HA -0.03 0.01 0.48 -0.75 4.63 4.33 3hrwA1 ASP 6 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.72 3hrwA1 ASP 6 HB3 -0.01 0.12 -0.01 -0.04 2.70 2.75 3hrwA1 LYS 7 H -0.02 0.15 -0.46 -0.55 8.42 7.53 3hrwA1 LYS 7 HA -0.06 0.09 0.34 -0.75 4.32 3.93 3hrwA1 LYS 7 HB2 -0.02 0.03 0.01 -0.04 1.87 1.85 3hrwA1 LYS 7 HB3 -0.03 0.02 -0.05 -0.04 1.79 1.69 3hrwA1 LYS 7 HG2 -0.03 0.06 -0.03 -0.04 1.46 1.42 3hrwA1 LYS 7 HG3 -0.02 -0.01 -0.13 -0.04 1.46 1.25 3hrwA1 LYS 7 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 3hrwA1 LYS 7 HD3 -0.01 0.05 -0.08 -0.04 1.68 1.60 3hrwA1 LYS 7 HE2 -0.01 0.26 -0.23 -0.04 2.99 2.97 3hrwA1 LYS 7 HE3 -0.01 -0.09 -0.46 -0.04 2.99 2.38 3hrwA1 SER 8 H -0.02 0.58 -0.06 -0.55 8.46 8.41 3hrwA1 SER 8 HA -0.01 0.01 0.45 -0.75 4.49 4.18 3hrwA1 SER 8 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 3hrwA1 SER 8 HB3 -0.01 0.10 0.28 -0.04 3.93 4.25 3hrwA1 ASN 9 H -0.02 0.73 0.08 -0.55 8.53 8.77 3hrwA1 ASN 9 HA 0.00 -0.02 0.34 -0.75 4.76 4.32 3hrwA1 ASN 9 HB2 -0.03 0.06 0.09 -0.04 2.88 2.96 3hrwA1 ASN 9 HB3 -0.01 -0.10 0.06 -0.04 2.79 2.70 3hrwA1 ASN 9 HD21 -0.02 -0.08 -0.13 -0.04 7.03 6.76 3hrwA1 ASN 9 HD22 -0.03 0.13 -0.22 -0.04 7.74 7.58 3hrwA1 ILE 10 H -0.07 1.15 0.05 -0.55 8.25 8.84 3hrwA1 ILE 10 HA -0.19 -0.05 0.36 -0.75 4.18 3.55 3hrwA1 ILE 10 HB -0.16 0.03 0.03 -0.04 1.89 1.74 3hrwA1 ILE 10 HG12 -0.24 -0.06 -0.15 -0.04 1.49 1.00 3hrwA1 ILE 10 HG13 -0.09 -0.03 0.00 -0.04 1.21 1.06 3hrwA1 ILE 10 HG23 -0.69 0.01 -0.12 -0.04 0.93 0.09 3hrwA1 ILE 10 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.69 3hrwA1 LYS 11 H -0.06 0.68 -0.09 -0.55 8.42 8.39 3hrwA1 LYS 11 HA -0.01 0.13 0.76 -0.75 4.32 4.45 3hrwA1 LYS 11 HB2 -0.02 0.16 0.20 -0.04 1.87 2.17 3hrwA1 LYS 11 HB3 -0.00 -0.11 0.05 -0.04 1.79 1.70 3hrwA1 LYS 11 HG2 -0.06 0.16 0.09 -0.04 1.46 1.61 3hrwA1 LYS 11 HG3 -0.08 -0.03 0.09 -0.04 1.46 1.40 3hrwA1 LYS 11 HD2 -0.03 -0.08 0.04 -0.04 1.69 1.57 3hrwA1 LYS 11 HD3 -0.02 -0.09 0.04 -0.04 1.68 1.57 3hrwA1 LYS 11 HE2 -0.04 -0.13 0.07 -0.04 2.99 2.86 3hrwA1 LYS 11 HE3 -0.04 0.10 0.24 -0.04 2.99 3.25 3hrwA1 ALA 12 H 0.00 0.78 0.12 -0.55 8.40 8.75 3hrwA1 ALA 12 HA 0.03 0.00 0.32 -0.75 4.34 3.94 3hrwA1 ALA 12 HB3 0.01 -0.05 0.08 -0.04 1.41 1.41 3hrwA1 ALA 13 H 0.08 0.51 -0.24 -0.55 8.40 8.21 3hrwA1 ALA 13 HA 0.05 0.09 0.89 -0.75 4.34 4.62 3hrwA1 ALA 13 HB3 0.13 0.02 0.04 -0.04 1.41 1.56 3hrwA1 TRP 14 H 0.27 0.32 -0.26 -0.55 7.97 7.75 3hrwA1 TRP 14 HA 0.03 0.06 0.51 -0.75 4.62 4.47 3hrwA1 TRP 14 HB2 -0.09 0.33 0.20 -0.04 3.23 3.63 3hrwA1 TRP 14 HB3 -0.04 0.05 0.07 -0.04 3.23 3.27 3hrwA1 TRP 14 HD1 0.01 0.01 0.05 -0.04 7.22 7.26 3hrwA1 TRP 14 HE1 0.07 -0.04 -0.07 -0.04 10.20 10.12 3hrwA1 TRP 14 HE3 0.01 -0.01 -0.10 -0.04 7.59 7.46 3hrwA1 TRP 14 HZ2 0.14 0.01 -0.02 -0.04 7.44 7.53 3hrwA1 TRP 14 HZ3 0.14 -0.02 -0.07 -0.04 7.13 7.14 3hrwA1 TRP 14 HH2 0.17 -0.01 -0.04 -0.04 7.19 7.27 3hrwA1 GLY 15 H 0.09 0.12 -0.63 -0.55 8.43 7.47 3hrwA1 GLY 15 HA2 0.01 0.13 0.80 -0.51 4.01 4.44 3hrwA1 GLY 15 HA3 0.02 0.12 0.24 -0.51 4.01 3.88 3hrwA1 LYS 16 H -0.02 0.25 -0.02 -0.55 8.42 8.07 3hrwA1 LYS 16 HA -0.10 0.02 0.41 -0.75 4.32 3.89 3hrwA1 LYS 16 HB2 -0.09 0.11 0.18 -0.04 1.87 2.02 3hrwA1 LYS 16 HB3 -0.35 0.00 0.06 -0.04 1.79 1.47 3hrwA1 LYS 16 HG2 -0.05 -0.02 0.11 -0.04 1.46 1.46 3hrwA1 LYS 16 HG3 -0.05 0.03 0.12 -0.04 1.46 1.52 3hrwA1 LYS 16 HD2 -0.09 -0.03 0.03 -0.04 1.69 1.56 3hrwA1 LYS 16 HD3 -0.17 0.01 0.07 -0.04 1.68 1.55 3hrwA1 LYS 16 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 3hrwA1 LYS 16 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.93 3hrwA1 ILE 17 H -0.10 -0.05 -1.30 -0.55 8.25 6.25 3hrwA1 ILE 17 HA 0.07 0.05 0.35 -0.75 4.18 3.90 3hrwA1 ILE 17 HB -0.33 0.03 -0.09 -0.04 1.89 1.46 3hrwA1 ILE 17 HG12 -0.10 -0.10 -0.10 -0.04 1.49 1.15 3hrwA1 ILE 17 HG13 0.14 0.03 -0.09 -0.04 1.21 1.26 3hrwA1 ILE 17 HG23 -0.51 -0.05 -0.11 -0.04 0.93 0.22 3hrwA1 ILE 17 HD13 -0.75 -0.01 -0.03 -0.04 0.88 0.05 3hrwA1 GLY 18 H -0.08 0.45 -0.03 -0.55 8.43 8.22 3hrwA1 GLY 18 HA2 -0.06 0.05 0.37 -0.51 4.01 3.85 3hrwA1 GLY 18 HA3 -0.05 -0.01 0.37 -0.51 4.01 3.81 3hrwA1 GLY 19 H -0.15 0.15 0.18 -0.55 8.43 8.07 3hrwA1 GLY 19 HA2 -0.14 0.06 0.38 -0.51 4.01 3.80 3hrwA1 GLY 19 HA3 -0.19 0.02 0.40 -0.51 4.01 3.73 3hrwA1 HIS 20 H -0.21 0.65 -0.61 -0.55 8.41 7.69 3hrwA1 HIS 20 HA -0.30 0.02 0.57 -0.75 4.63 4.17 3hrwA1 HIS 20 HB2 -0.54 0.43 0.14 -0.04 3.26 3.25 3hrwA1 HIS 20 HB3 -1.18 -0.11 0.07 -0.04 3.20 1.94 3hrwA1 HIS 20 HD2 -0.03 0.12 -0.05 -0.04 6.97 6.96 3hrwA1 HIS 20 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 3hrwA1 GLY 21 H -0.32 0.49 -0.19 -0.55 8.43 7.86 3hrwA1 GLY 21 HA2 -0.34 0.06 0.32 -0.51 4.01 3.54 3hrwA1 GLY 21 HA3 -0.26 0.13 0.27 -0.51 4.01 3.64 3hrwA1 ALA 22 H -0.13 0.24 -0.34 -0.55 8.40 7.62 3hrwA1 ALA 22 HA -0.01 0.22 0.43 -0.75 4.34 4.23 3hrwA1 ALA 22 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.37 3hrwA1 GLU 23 H -0.07 0.25 -0.05 -0.55 8.60 8.19 3hrwA1 GLU 23 HA 0.02 0.08 0.64 -0.75 4.29 4.28 3hrwA1 GLU 23 HB2 0.14 0.01 0.02 -0.04 2.09 2.22 3hrwA1 GLU 23 HB3 0.04 -0.00 0.10 -0.04 1.99 2.10 3hrwA1 GLU 23 HG2 -0.07 0.44 0.22 -0.04 2.34 2.88 3hrwA1 GLU 23 HG3 0.18 -0.00 0.05 -0.04 2.34 2.53 3hrwA1 TYR 24 H 0.04 0.45 -0.27 -0.55 8.29 7.96 3hrwA1 TYR 24 HA -0.15 0.05 0.50 -0.75 4.56 4.20 3hrwA1 TYR 24 HB2 -0.12 0.13 0.13 -0.04 3.06 3.16 3hrwA1 TYR 24 HB3 -0.14 -0.00 -0.03 -0.04 2.98 2.77 3hrwA1 TYR 24 HD2 -0.12 -0.08 -0.18 -0.04 7.15 6.72 3hrwA1 TYR 24 HE2 0.15 -0.00 -0.08 -0.04 6.85 6.87 3hrwA1 GLY 25 H 0.06 0.53 -0.04 -0.55 8.43 8.43 3hrwA1 GLY 25 HA2 0.04 0.01 0.40 -0.51 4.01 3.95 3hrwA1 GLY 25 HA3 0.03 0.17 0.30 -0.51 4.01 4.00 3hrwA1 ALA 26 H 0.01 0.40 -0.44 -0.55 8.40 7.82 3hrwA1 ALA 26 HA -0.02 0.07 0.49 -0.75 4.34 4.13 3hrwA1 ALA 26 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 3hrwA1 GLU 27 H -0.01 0.51 -0.23 -0.55 8.60 8.33 3hrwA1 GLU 27 HA -0.05 0.01 0.32 -0.75 4.29 3.81 3hrwA1 GLU 27 HB2 -0.06 0.19 0.16 -0.04 2.09 2.34 3hrwA1 GLU 27 HB3 -0.17 0.05 0.09 -0.04 1.99 1.92 3hrwA1 GLU 27 HG2 -0.10 -0.06 -0.01 -0.04 2.34 2.13 3hrwA1 GLU 27 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.24 3hrwA1 ALA 28 H -0.06 0.62 -0.22 -0.55 8.40 8.19 3hrwA1 ALA 28 HA -0.09 0.05 0.29 -0.75 4.34 3.84 3hrwA1 ALA 28 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.33 3hrwA1 LEU 29 H -0.10 0.40 -0.34 -0.55 8.37 7.78 3hrwA1 LEU 29 HA -0.29 -0.01 0.38 -0.75 4.35 3.67 3hrwA1 LEU 29 HB2 -0.11 0.20 0.18 -0.04 1.64 1.87 3hrwA1 LEU 29 HB3 -0.27 -0.06 -0.04 -0.04 1.64 1.23 3hrwA1 LEU 29 HG -0.10 0.07 0.06 -0.04 1.64 1.63 3hrwA1 LEU 29 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 3hrwA1 LEU 29 HD23 -0.13 -0.03 -0.02 -0.04 0.89 0.67 3hrwA1 GLU 30 H -0.12 0.49 -0.20 -0.55 8.60 8.23 3hrwA1 GLU 30 HA 0.02 0.02 0.28 -0.75 4.29 3.86 3hrwA1 GLU 30 HB2 0.00 0.10 0.07 -0.04 2.09 2.22 3hrwA1 GLU 30 HB3 -0.00 0.08 0.02 -0.04 1.99 2.05 3hrwA1 GLU 30 HG2 0.16 -0.07 0.04 -0.04 2.34 2.43 3hrwA1 GLU 30 HG3 0.13 0.06 0.00 -0.04 2.34 2.50 3hrwA1 ARG 31 H -0.09 0.35 -0.46 -0.55 8.46 7.71 3hrwA1 ARG 31 HA 0.01 -0.00 0.41 -0.75 4.34 4.00 3hrwA1 ARG 31 HB2 -0.05 0.12 0.18 -0.04 1.90 2.12 3hrwA1 ARG 31 HB3 0.01 -0.08 0.02 -0.04 1.80 1.71 3hrwA1 ARG 31 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.54 3hrwA1 ARG 31 HG3 -0.06 0.34 0.07 -0.04 1.67 1.97 3hrwA1 ARG 31 HD2 -0.11 0.07 -0.04 -0.04 3.22 3.10 3hrwA1 ARG 31 HD3 -0.07 -0.06 -0.02 -0.04 3.22 3.02 3hrwA1 MET 32 H -0.09 0.49 -0.12 -0.55 8.47 8.20 3hrwA1 MET 32 HA 0.35 -0.05 0.34 -0.75 4.52 4.40 3hrwA1 MET 32 HB2 -0.17 0.15 0.20 -0.04 2.15 2.29 3hrwA1 MET 32 HB3 -0.38 0.08 0.12 -0.04 2.03 1.81 3hrwA1 MET 32 HG2 0.03 -0.06 -0.04 -0.04 2.63 2.51 3hrwA1 MET 32 HG3 -0.05 -0.03 -0.09 -0.04 2.56 2.34 3hrwA1 MET 32 HE3 -0.05 0.00 -0.02 -0.04 2.10 1.99 3hrwA1 PHE 33 H -0.35 0.37 -0.22 -0.55 8.34 7.58 3hrwA1 PHE 33 HA 0.13 0.09 0.26 -0.75 4.62 4.34 3hrwA1 PHE 33 HB2 0.07 0.11 0.06 -0.04 3.15 3.34 3hrwA1 PHE 33 HB3 0.08 -0.06 -0.03 -0.04 3.06 3.00 3hrwA1 PHE 33 HD2 0.09 -0.02 -0.13 -0.04 7.28 7.19 3hrwA1 PHE 33 HE2 0.13 0.02 -0.18 -0.04 7.38 7.31 3hrwA1 PHE 33 HZ -0.34 -0.06 -0.08 -0.04 7.32 6.80 3hrwA1 ALA 34 H 0.16 0.38 -0.17 -0.55 8.40 8.22 3hrwA1 ALA 34 HA 0.08 -0.01 0.48 -0.75 4.34 4.14 3hrwA1 ALA 34 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 3hrwA1 SER 35 H 0.01 0.51 -0.08 -0.55 8.46 8.35 3hrwA1 SER 35 HA -0.25 0.03 0.43 -0.75 4.49 3.95 3hrwA1 SER 35 HB2 -0.77 0.01 0.00 -0.04 3.95 3.14 3hrwA1 SER 35 HB3 -0.61 -0.08 0.07 -0.04 3.93 3.27 3hrwA1 PHE 36 H 0.13 0.90 -0.16 -0.55 8.34 8.66 3hrwA1 PHE 36 HA 0.06 0.06 0.71 -0.75 4.62 4.70 3hrwA1 PHE 36 HB2 0.08 -0.05 0.11 -0.04 3.15 3.24 3hrwA1 PHE 36 HB3 0.06 -0.10 0.09 -0.04 3.06 3.07 3hrwA1 PHE 36 HD2 0.03 0.05 0.04 -0.04 7.28 7.36 3hrwA1 PHE 36 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.34 3hrwA1 PHE 36 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 3hrwA1 PRO 37 HA 0.17 0.27 0.72 -0.51 4.44 5.08 3hrwA1 PRO 37 HB2 0.06 -0.05 -0.04 -0.04 2.28 2.21 3hrwA1 PRO 37 HB3 0.06 0.02 0.11 -0.04 2.02 2.17 3hrwA1 PRO 37 HG2 0.03 -0.02 0.03 -0.04 2.03 2.03 3hrwA1 PRO 37 HG3 0.04 0.21 0.00 -0.04 2.03 2.24 3hrwA1 PRO 37 HD2 0.07 -0.00 0.14 -0.04 3.68 3.85 3hrwA1 PRO 37 HD3 0.01 0.30 -0.42 -0.04 3.65 3.50 3hrwA1 THR 38 H 0.16 0.15 -0.09 -0.55 8.28 7.95 3hrwA1 THR 38 HA 0.08 0.14 0.64 -0.75 4.39 4.50 3hrwA1 THR 38 HB 0.13 0.01 0.10 -0.04 4.32 4.52 3hrwA1 THR 38 HG23 0.14 0.00 -0.18 -0.04 1.22 1.14 3hrwA1 THR 39 H 0.25 0.19 -0.30 -0.55 8.28 7.88 3hrwA1 THR 39 HA 0.30 0.02 0.27 -0.75 4.39 4.22 3hrwA1 THR 39 HB 0.23 -0.02 0.05 -0.04 4.32 4.54 3hrwA1 THR 39 HG23 0.08 -0.03 0.00 -0.04 1.22 1.24 3hrwA1 LYS 40 H 0.24 0.19 -1.07 -0.55 8.42 7.22 3hrwA1 LYS 40 HA 0.06 0.05 0.41 -0.75 4.32 4.09 3hrwA1 LYS 40 HB2 0.05 0.44 0.08 -0.04 1.87 2.39 3hrwA1 LYS 40 HB3 -0.08 -0.04 -0.03 -0.04 1.79 1.60 3hrwA1 LYS 40 HG2 -0.79 -0.05 0.00 -0.04 1.46 0.59 3hrwA1 LYS 40 HG3 0.07 0.01 0.01 -0.04 1.46 1.50 3hrwA1 LYS 40 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.56 3hrwA1 LYS 40 HD3 -0.17 -0.07 -0.03 -0.04 1.68 1.37 3hrwA1 LYS 40 HE2 0.11 0.07 -0.03 -0.04 2.99 3.10 3hrwA1 LYS 40 HE3 0.07 0.07 0.14 -0.04 2.99 3.24 3hrwA1 THR 41 H 0.07 0.71 -0.14 -0.55 8.28 8.37 3hrwA1 THR 41 HA -0.11 0.05 0.40 -0.75 4.39 3.97 3hrwA1 THR 41 HB -0.14 0.22 0.18 -0.04 4.32 4.53 3hrwA1 THR 41 HG23 -0.83 -0.02 -0.23 -0.04 1.22 0.10 3hrwA1 TYR 42 H 0.15 0.26 -0.32 -0.55 8.29 7.83 3hrwA1 TYR 42 HA -0.28 0.14 0.48 -0.75 4.56 4.15 3hrwA1 TYR 42 HB2 -0.47 0.05 0.03 -0.04 3.06 2.64 3hrwA1 TYR 42 HB3 -0.51 -0.00 0.12 -0.04 2.98 2.55 3hrwA1 TYR 42 HD2 -0.11 0.12 -0.00 -0.04 7.15 7.12 3hrwA1 TYR 42 HE2 -0.06 0.13 0.01 -0.04 6.85 6.89 3hrwA1 PHE 43 H -0.02 0.35 -0.70 -0.55 8.34 7.41 3hrwA1 PHE 43 HA -0.25 0.12 0.87 -0.75 4.62 4.61 3hrwA1 PHE 43 HB2 -0.08 0.10 0.05 -0.04 3.15 3.18 3hrwA1 PHE 43 HB3 -0.21 -0.13 0.14 -0.04 3.06 2.82 3hrwA1 PHE 43 HD2 -0.30 0.05 -0.04 -0.04 7.28 6.94 3hrwA1 PHE 43 HE2 -0.18 -0.03 -0.05 -0.04 7.38 7.09 3hrwA1 PHE 43 HZ 0.25 -0.03 -0.06 -0.04 7.32 7.44 3hrwA1 PRO 44 HA -0.02 0.14 0.35 -0.51 4.44 4.41 3hrwA1 PRO 44 HB2 -0.08 -0.01 0.01 -0.04 2.28 2.16 3hrwA1 PRO 44 HB3 -0.11 0.05 0.08 -0.04 2.02 2.01 3hrwA1 PRO 44 HG2 -0.27 -0.02 -0.02 -0.04 2.03 1.67 3hrwA1 PRO 44 HG3 -0.22 0.11 0.04 -0.04 2.03 1.93 3hrwA1 PRO 44 HD2 -0.82 0.05 -0.04 -0.04 3.68 2.84 3hrwA1 PRO 44 HD3 -0.32 0.26 -0.33 -0.04 3.65 3.22 3hrwA1 HIS 45 H -0.40 0.09 -0.20 -0.55 8.41 7.35 3hrwA1 HIS 45 HA 0.08 0.12 0.61 -0.75 4.63 4.68 3hrwA1 HIS 45 HB2 0.17 -0.04 -0.04 -0.04 3.26 3.31 3hrwA1 HIS 45 HB3 0.08 0.02 0.05 -0.04 3.20 3.30 3hrwA1 HIS 45 HD2 0.05 0.01 -0.01 -0.04 6.97 6.97 3hrwA1 HIS 45 HE1 -0.29 0.05 0.07 -0.04 7.75 7.54 3hrwA1 PHE 46 H 0.88 0.10 -0.29 -0.55 8.34 8.48 3hrwA1 PHE 46 HA 0.05 -0.04 0.40 -0.75 4.62 4.27 3hrwA1 PHE 46 HB2 0.18 0.30 0.04 -0.04 3.15 3.63 3hrwA1 PHE 46 HB3 0.03 -0.06 -0.18 -0.04 3.06 2.81 3hrwA1 PHE 46 HD2 -0.13 -0.04 -0.17 -0.04 7.28 6.90 3hrwA1 PHE 46 HE2 -0.25 0.02 -0.13 -0.04 7.38 6.99 3hrwA1 PHE 46 HZ -0.29 0.02 -0.06 -0.04 7.32 6.95 3hrwA1 ASP 47 H 0.02 0.02 0.12 -0.55 8.40 8.01 3hrwA1 ASP 47 HA 0.05 0.16 0.77 -0.75 4.63 4.86 3hrwA1 ASP 47 HB2 0.02 0.12 0.11 -0.04 2.71 2.91 3hrwA1 ASP 47 HB3 -0.01 -0.05 0.19 -0.04 2.70 2.80 3hrwA1 VAL 48 H 0.01 0.25 0.03 -0.55 8.24 7.99 3hrwA1 VAL 48 HA 0.04 0.04 0.01 -0.75 4.13 3.47 3hrwA1 VAL 48 HB -0.10 -0.01 0.04 -0.04 2.12 2.01 3hrwA1 VAL 48 HG13 -0.41 -0.00 -0.02 -0.04 0.97 0.50 3hrwA1 VAL 48 HG23 -0.19 0.05 -0.07 -0.04 0.95 0.70 3hrwA1 SER 49 H 0.03 -0.02 -0.36 -0.55 8.46 7.56 3hrwA1 SER 49 HA 0.08 0.12 0.38 -0.75 4.49 4.30 3hrwA1 SER 49 HB2 0.06 -0.04 0.07 -0.04 3.95 3.99 3hrwA1 SER 49 HB3 0.04 0.04 0.05 -0.04 3.93 4.02 3hrwA1 HIS 50 H 0.17 0.10 0.14 -0.55 8.41 8.28 3hrwA1 HIS 50 HA 0.06 0.14 0.19 -0.75 4.63 4.26 3hrwA1 HIS 50 HB2 0.03 0.04 0.15 -0.04 3.26 3.44 3hrwA1 HIS 50 HB3 0.03 -0.09 0.18 -0.04 3.20 3.27 3hrwA1 HIS 50 HD2 0.02 -0.07 -0.07 -0.04 6.97 6.81 3hrwA1 HIS 50 HE1 0.02 0.02 -0.05 -0.04 7.75 7.70 3hrwA1 GLY 51 H 0.13 0.04 -0.02 -0.55 8.43 8.03 3hrwA1 GLY 51 HA2 -0.16 0.13 0.30 -0.51 4.01 3.78 3hrwA1 GLY 51 HA3 0.04 -0.02 0.31 -0.51 4.01 3.83 3hrwA1 SER 52 H -0.01 0.54 -0.48 -0.55 8.46 7.96 3hrwA1 SER 52 HA -0.02 -0.06 0.19 -0.75 4.49 3.84 3hrwA1 SER 52 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 3hrwA1 SER 52 HB3 0.01 0.15 0.11 -0.04 3.93 4.16 3hrwA1 ALA 53 H -0.05 0.14 0.19 -0.55 8.40 8.13 3hrwA1 ALA 53 HA -0.05 0.16 0.48 -0.75 4.34 4.17 3hrwA1 ALA 53 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 3hrwA1 GLN 54 H -0.19 0.08 -0.06 -0.55 8.47 7.75 3hrwA1 GLN 54 HA -0.39 0.13 0.59 -0.75 4.36 3.95 3hrwA1 GLN 54 HB2 -0.86 0.02 0.05 -0.04 2.15 1.31 3hrwA1 GLN 54 HB3 -1.54 0.09 0.04 -0.04 2.02 0.56 3hrwA1 GLN 54 HG2 -0.28 0.03 0.04 -0.04 2.40 2.15 3hrwA1 GLN 54 HG3 -0.22 -0.05 0.14 -0.04 2.39 2.22 3hrwA1 GLN 54 HE21 -0.08 0.17 -0.16 -0.04 6.97 6.86 3hrwA1 GLN 54 HE22 -0.48 -0.02 -0.04 -0.04 7.69 7.11 3hrwA1 VAL 55 H -0.11 0.15 -0.14 -0.55 8.24 7.58 3hrwA1 VAL 55 HA 0.22 0.05 0.34 -0.75 4.13 3.99 3hrwA1 VAL 55 HB 0.03 0.14 0.02 -0.04 2.12 2.28 3hrwA1 VAL 55 HG13 0.12 0.01 -0.06 -0.04 0.97 1.00 3hrwA1 VAL 55 HG23 0.18 0.01 -0.04 -0.04 0.95 1.07 3hrwA1 LYS 56 H -0.03 0.58 -0.14 -0.55 8.42 8.27 3hrwA1 LYS 56 HA -0.01 0.04 0.49 -0.75 4.32 4.09 3hrwA1 LYS 56 HB2 -0.04 -0.03 0.16 -0.04 1.87 1.92 3hrwA1 LYS 56 HB3 -0.02 -0.04 -0.04 -0.04 1.79 1.64 3hrwA1 LYS 56 HG2 -0.04 0.09 -0.03 -0.04 1.46 1.44 3hrwA1 LYS 56 HG3 -0.03 0.06 -0.08 -0.04 1.46 1.37 3hrwA1 LYS 56 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 3hrwA1 LYS 56 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.58 3hrwA1 LYS 56 HE2 -0.08 0.03 -0.04 -0.04 2.99 2.87 3hrwA1 LYS 56 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 3hrwA1 GLY 57 H -0.05 0.62 -0.20 -0.55 8.43 8.25 3hrwA1 GLY 57 HA2 0.00 -0.02 0.47 -0.51 4.01 3.95 3hrwA1 GLY 57 HA3 -0.03 0.07 0.40 -0.51 4.01 3.93 3hrwA1 HIS 58 H 0.11 0.96 -0.07 -0.55 8.41 8.86 3hrwA1 HIS 58 HA 0.12 0.00 0.52 -0.75 4.63 4.52 3hrwA1 HIS 58 HB2 0.38 0.01 0.04 -0.04 3.26 3.66 3hrwA1 HIS 58 HB3 0.22 0.08 0.05 -0.04 3.20 3.50 3hrwA1 HIS 58 HD2 -0.18 0.03 -0.06 -0.04 6.97 6.71 3hrwA1 HIS 58 HE1 0.20 -0.01 -0.01 -0.04 7.75 7.88 3hrwA1 GLY 59 H 0.06 0.52 -0.29 -0.55 8.43 8.17 3hrwA1 GLY 59 HA2 -0.06 0.03 0.23 -0.51 4.01 3.70 3hrwA1 GLY 59 HA3 -0.00 0.12 0.20 -0.51 4.01 3.82 3hrwA1 LYS 60 H 0.03 0.43 -0.43 -0.55 8.42 7.90 3hrwA1 LYS 60 HA 0.01 -0.04 0.37 -0.75 4.32 3.91 3hrwA1 LYS 60 HB2 0.03 0.25 0.13 -0.04 1.87 2.24 3hrwA1 LYS 60 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 3hrwA1 LYS 60 HG2 -0.00 -0.11 -0.03 -0.04 1.46 1.27 3hrwA1 LYS 60 HG3 0.00 0.17 0.02 -0.04 1.46 1.61 3hrwA1 LYS 60 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 3hrwA1 LYS 60 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 3hrwA1 LYS 60 HE2 -0.02 -0.08 0.04 -0.04 2.99 2.89 3hrwA1 LYS 60 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 3hrwA1 LYS 61 H 0.05 0.32 -0.36 -0.55 8.42 7.88 3hrwA1 LYS 61 HA 0.08 0.05 0.56 -0.75 4.32 4.25 3hrwA1 LYS 61 HB2 0.13 0.14 0.19 -0.04 1.87 2.29 3hrwA1 LYS 61 HB3 0.14 -0.04 0.07 -0.04 1.79 1.92 3hrwA1 LYS 61 HG2 0.10 -0.04 0.02 -0.04 1.46 1.50 3hrwA1 LYS 61 HG3 0.13 0.23 0.16 -0.04 1.46 1.94 3hrwA1 LYS 61 HD2 0.35 -0.00 0.02 -0.04 1.69 2.01 3hrwA1 LYS 61 HD3 0.20 -0.03 0.02 -0.04 1.68 1.82 3hrwA1 LYS 61 HE2 0.09 0.07 -0.01 -0.04 2.99 3.09 3hrwA1 LYS 61 HE3 0.10 -0.03 -0.05 -0.04 2.99 2.98 3hrwA1 VAL 62 H -0.08 0.54 -0.01 -0.55 8.24 8.15 3hrwA1 VAL 62 HA 0.05 -0.02 0.39 -0.75 4.13 3.81 3hrwA1 VAL 62 HB -0.17 0.05 0.10 -0.04 2.12 2.06 3hrwA1 VAL 62 HG13 -0.02 0.04 -0.08 -0.04 0.97 0.86 3hrwA1 VAL 62 HG23 0.04 -0.01 0.05 -0.04 0.95 0.98 3hrwA1 ALA 63 H 0.05 0.25 -0.71 -0.55 8.40 7.45 3hrwA1 ALA 63 HA 0.19 0.12 0.70 -0.75 4.34 4.60 3hrwA1 ALA 63 HB3 0.04 0.05 -0.11 -0.04 1.41 1.35 3hrwA1 ASP 64 H 0.09 0.40 -0.09 -0.55 8.40 8.26 3hrwA1 ASP 64 HA 0.12 0.01 0.24 -0.75 4.63 4.25 3hrwA1 ASP 64 HB2 0.08 0.08 0.31 -0.04 2.71 3.14 3hrwA1 ASP 64 HB3 0.08 -0.05 0.03 -0.04 2.70 2.72 3hrwA1 ALA 65 H 0.10 0.74 0.12 -0.55 8.40 8.82 3hrwA1 ALA 65 HA 0.07 0.03 0.33 -0.75 4.34 4.02 3hrwA1 ALA 65 HB3 0.08 0.00 0.04 -0.04 1.41 1.49 3hrwA1 LEU 66 H 0.17 0.23 -0.55 -0.55 8.37 7.67 3hrwA1 LEU 66 HA 0.08 0.01 0.42 -0.75 4.35 4.11 3hrwA1 LEU 66 HB2 0.36 0.24 0.07 -0.04 1.64 2.28 3hrwA1 LEU 66 HB3 0.31 -0.01 -0.08 -0.04 1.64 1.82 3hrwA1 LEU 66 HG 0.08 -0.08 -0.01 -0.04 1.64 1.59 3hrwA1 LEU 66 HD13 0.29 0.07 0.04 -0.04 0.93 1.29 3hrwA1 LEU 66 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.75 3hrwA1 ALA 67 H 0.33 0.63 -0.02 -0.55 8.40 8.79 3hrwA1 ALA 67 HA 0.49 0.03 0.35 -0.75 4.34 4.46 3hrwA1 ALA 67 HB3 0.32 -0.00 0.07 -0.04 1.41 1.76 3hrwA1 SER 68 H 0.16 0.76 -0.07 -0.55 8.46 8.76 3hrwA1 SER 68 HA 0.22 -0.01 0.51 -0.75 4.49 4.45 3hrwA1 SER 68 HB2 0.13 -0.06 0.08 -0.04 3.95 4.06 3hrwA1 SER 68 HB3 0.09 0.19 0.13 -0.04 3.93 4.30 3hrwA1 ALA 69 H 0.10 0.46 -0.21 -0.55 8.40 8.20 3hrwA1 ALA 69 HA 0.08 -0.03 0.25 -0.75 4.34 3.88 3hrwA1 ALA 69 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 3hrwA1 ALA 70 H -0.01 0.90 -0.11 -0.55 8.40 8.64 3hrwA1 ALA 70 HA -0.18 -0.03 0.26 -0.75 4.34 3.63 3hrwA1 ALA 70 HB3 -0.69 0.01 0.04 -0.04 1.41 0.73 3hrwA1 GLY 71 H 0.09 0.35 -0.84 -0.55 8.43 7.48 3hrwA1 GLY 71 HA2 -0.04 0.03 0.68 -0.51 4.01 4.18 3hrwA1 GLY 71 HA3 -0.05 0.01 0.35 -0.51 4.01 3.82 3hrwA1 HIS 72 H 0.30 0.37 0.10 -0.55 8.41 8.64 3hrwA1 HIS 72 HA 0.00 -0.06 0.39 -0.75 4.63 4.20 3hrwA1 HIS 72 HB2 0.01 0.12 0.26 -0.04 3.26 3.61 3hrwA1 HIS 72 HB3 0.00 -0.08 0.16 -0.04 3.20 3.24 3hrwA1 HIS 72 HD2 0.01 -0.03 0.02 -0.04 6.97 6.93 3hrwA1 HIS 72 HE1 0.03 -0.06 0.07 -0.04 7.75 7.75 3hrwA1 LEU 73 H 0.02 1.16 0.26 -0.55 8.37 9.26 3hrwA1 LEU 73 HA 0.07 0.11 0.37 -0.75 4.35 4.15 3hrwA1 LEU 73 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 3hrwA1 LEU 73 HB3 0.01 -0.10 -0.04 -0.04 1.64 1.47 3hrwA1 LEU 73 HG -0.05 0.37 -0.13 -0.04 1.64 1.78 3hrwA1 LEU 73 HD13 -0.08 -0.06 -0.01 -0.04 0.93 0.74 3hrwA1 LEU 73 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 3hrwA1 ASP 74 H 0.04 0.03 -0.30 -0.55 8.40 7.62 3hrwA1 ASP 74 HA 0.01 0.19 0.61 -0.75 4.63 4.69 3hrwA1 ASP 74 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 3hrwA1 ASP 74 HB3 0.01 0.01 -0.03 -0.04 2.70 2.65 3hrwA1 ASP 75 H 0.06 0.22 -0.32 -0.55 8.40 7.82 3hrwA1 ASP 75 HA 0.01 0.11 0.58 -0.75 4.63 4.58 3hrwA1 ASP 75 HB2 0.03 -0.07 -0.05 -0.04 2.71 2.58 3hrwA1 ASP 75 HB3 0.03 -0.07 0.11 -0.04 2.70 2.73 3hrwA1 LEU 76 H -0.00 0.18 -0.13 -0.55 8.37 7.87 3hrwA1 LEU 76 HA -0.01 0.19 0.84 -0.75 4.35 4.61 3hrwA1 LEU 76 HB2 -0.02 0.07 0.04 -0.04 1.64 1.69 3hrwA1 LEU 76 HB3 -0.06 -0.04 -0.08 -0.04 1.64 1.42 3hrwA1 LEU 76 HG -0.08 -0.10 -0.08 -0.04 1.64 1.34 3hrwA1 LEU 76 HD13 0.04 0.10 -0.00 -0.04 0.93 1.03 3hrwA1 LEU 76 HD23 0.08 0.03 -0.03 -0.04 0.89 0.93 3hrwA1 PRO 77 HA -0.05 0.02 0.80 -0.51 4.44 4.69 3hrwA1 PRO 77 HB2 -0.03 0.04 -0.00 -0.04 2.28 2.25 3hrwA1 PRO 77 HB3 -0.05 0.07 0.10 -0.04 2.02 2.10 3hrwA1 PRO 77 HG2 -0.02 0.05 0.13 -0.04 2.03 2.15 3hrwA1 PRO 77 HG3 -0.03 0.09 0.08 -0.04 2.03 2.12 3hrwA1 PRO 77 HD2 -0.02 0.00 0.19 -0.04 3.68 3.81 3hrwA1 PRO 77 HD3 -0.04 0.18 0.07 -0.04 3.65 3.82 3hrwA1 GLY 78 H -0.04 -0.04 0.02 -0.55 8.43 7.82 3hrwA1 GLY 78 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 3hrwA1 GLY 78 HA3 -0.03 0.34 0.82 -0.51 4.01 4.63 3hrwA1 ALA 79 H -0.08 0.32 -0.40 -0.55 8.40 7.69 3hrwA1 ALA 79 HA -0.17 0.16 0.77 -0.75 4.34 4.35 3hrwA1 ALA 79 HB3 -0.32 0.05 0.06 -0.04 1.41 1.16 3hrwA1 LEU 80 H -0.06 0.18 -0.01 -0.55 8.37 7.93 3hrwA1 LEU 80 HA -0.03 0.21 0.67 -0.75 4.35 4.45 3hrwA1 LEU 80 HB2 -0.07 0.03 0.11 -0.04 1.64 1.67 3hrwA1 LEU 80 HB3 -0.06 -0.05 0.12 -0.04 1.64 1.61 3hrwA1 LEU 80 HG -0.07 0.22 0.15 -0.04 1.64 1.91 3hrwA1 LEU 80 HD13 -0.13 -0.01 0.06 -0.04 0.93 0.82 3hrwA1 LEU 80 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.69 3hrwA1 SER 81 H -0.03 0.05 -0.37 -0.55 8.46 7.56 3hrwA1 SER 81 HA -0.00 0.03 0.53 -0.75 4.49 4.29 3hrwA1 SER 81 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 3hrwA1 SER 81 HB3 0.00 0.11 0.12 -0.04 3.93 4.12 3hrwA1 ALA 82 H 0.00 0.20 -0.48 -0.55 8.40 7.57 3hrwA1 ALA 82 HA 0.03 0.13 0.66 -0.75 4.34 4.41 3hrwA1 ALA 82 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 3hrwA1 LEU 83 H 0.04 0.47 -0.24 -0.55 8.37 8.10 3hrwA1 LEU 83 HA 0.14 0.12 0.51 -0.75 4.35 4.37 3hrwA1 LEU 83 HB2 0.08 0.12 0.11 -0.04 1.64 1.91 3hrwA1 LEU 83 HB3 0.26 -0.02 0.03 -0.04 1.64 1.87 3hrwA1 LEU 83 HG 0.10 -0.03 -0.14 -0.04 1.64 1.53 3hrwA1 LEU 83 HD13 0.16 0.01 -0.03 -0.04 0.93 1.02 3hrwA1 LEU 83 HD23 0.20 0.01 -0.07 -0.04 0.89 0.99 3hrwA1 SER 84 H 0.03 0.18 0.10 -0.55 8.46 8.23 3hrwA1 SER 84 HA 0.02 0.14 0.63 -0.75 4.49 4.52 3hrwA1 SER 84 HB2 -0.05 0.07 0.05 -0.04 3.95 3.98 3hrwA1 SER 84 HB3 -0.01 -0.08 0.16 -0.04 3.93 3.96 3hrwA1 ASP 85 H 0.05 0.19 -0.13 -0.55 8.40 7.96 3hrwA1 ASP 85 HA 0.05 0.04 0.32 -0.75 4.63 4.29 3hrwA1 ASP 85 HB2 0.16 0.05 0.09 -0.04 2.71 2.98 3hrwA1 ASP 85 HB3 0.09 0.09 0.04 -0.04 2.70 2.87 3hrwA1 LEU 86 H 0.07 0.18 -0.33 -0.55 8.37 7.75 3hrwA1 LEU 86 HA 0.02 -0.01 0.27 -0.75 4.35 3.89 3hrwA1 LEU 86 HB2 0.01 0.03 0.08 -0.04 1.64 1.73 3hrwA1 LEU 86 HB3 -0.01 0.03 0.12 -0.04 1.64 1.74 3hrwA1 LEU 86 HG -0.19 0.03 -0.29 -0.04 1.64 1.14 3hrwA1 LEU 86 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 3hrwA1 LEU 86 HD23 -0.26 -0.00 -0.04 -0.04 0.89 0.55 3hrwA1 HIS 87 H 0.17 0.44 -0.02 -0.55 8.41 8.45 3hrwA1 HIS 87 HA 0.04 0.01 0.43 -0.75 4.63 4.36 3hrwA1 HIS 87 HB2 0.11 0.14 0.14 -0.04 3.26 3.62 3hrwA1 HIS 87 HB3 0.21 -0.07 -0.06 -0.04 3.20 3.24 3hrwA1 HIS 87 HD2 0.02 -0.02 -0.04 -0.04 6.97 6.88 3hrwA1 HIS 87 HE1 0.11 -0.06 -0.01 -0.04 7.75 7.74 3hrwA1 ALA 88 H 0.10 0.88 0.02 -0.55 8.40 8.85 3hrwA1 ALA 88 HA 0.13 0.08 0.54 -0.75 4.34 4.34 3hrwA1 ALA 88 HB3 -0.08 0.01 -0.06 -0.04 1.41 1.24 3hrwA1 HIS 89 H -0.09 0.45 0.16 -0.55 8.41 8.38 3hrwA1 HIS 89 HA 0.06 0.24 1.08 -0.75 4.63 5.25 3hrwA1 HIS 89 HB2 0.04 -0.05 0.15 -0.04 3.26 3.36 3hrwA1 HIS 89 HB3 0.03 -0.02 -0.03 -0.04 3.20 3.14 3hrwA1 HIS 89 HD2 0.08 0.03 -0.01 -0.04 6.97 7.02 3hrwA1 HIS 89 HE1 0.02 -0.07 0.03 -0.04 7.75 7.69 3hrwA1 LYS 90 H 0.12 0.42 0.14 -0.55 8.42 8.55 3hrwA1 LYS 90 HA 0.06 0.13 0.65 -0.75 4.32 4.40 3hrwA1 LYS 90 HB2 0.06 -0.08 0.03 -0.04 1.87 1.84 3hrwA1 LYS 90 HB3 0.03 -0.03 0.09 -0.04 1.79 1.84 3hrwA1 LYS 90 HG2 0.01 0.06 0.12 -0.04 1.46 1.61 3hrwA1 LYS 90 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 3hrwA1 LYS 90 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 3hrwA1 LYS 90 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 3hrwA1 LYS 90 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 3hrwA1 LYS 90 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 3hrwA1 LEU 91 H 0.03 0.22 -0.10 -0.55 8.37 7.97 3hrwA1 LEU 91 HA -0.01 0.19 1.00 -0.75 4.35 4.77 3hrwA1 LEU 91 HB2 -0.04 0.02 0.13 -0.04 1.64 1.71 3hrwA1 LEU 91 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.49 3hrwA1 LEU 91 HG -0.08 -0.03 -0.27 -0.04 1.64 1.21 3hrwA1 LEU 91 HD13 -0.27 -0.05 -0.16 -0.04 0.93 0.41 3hrwA1 LEU 91 HD23 -0.07 0.02 0.01 -0.04 0.89 0.81 3hrwA1 ARG 92 H 0.04 0.01 -0.38 -0.55 8.46 7.57 3hrwA1 ARG 92 HA -0.02 0.17 0.34 -0.75 4.34 4.07 3hrwA1 ARG 92 HB2 0.01 0.04 0.01 -0.04 1.90 1.92 3hrwA1 ARG 92 HB3 -0.03 -0.06 0.13 -0.04 1.80 1.80 3hrwA1 ARG 92 HG2 0.03 0.09 -0.20 -0.04 1.67 1.54 3hrwA1 ARG 92 HG3 0.00 -0.06 -0.14 -0.04 1.67 1.43 3hrwA1 ARG 92 HD2 -0.03 -0.07 0.05 -0.04 3.22 3.13 3hrwA1 ARG 92 HD3 0.02 0.12 0.10 -0.04 3.22 3.42 3hrwA1 VAL 93 H 0.05 0.63 0.02 -0.55 8.24 8.39 3hrwA1 VAL 93 HA -0.11 0.05 0.45 -0.75 4.13 3.77 3hrwA1 VAL 93 HB 0.03 0.00 0.03 -0.04 2.12 2.15 3hrwA1 VAL 93 HG13 0.35 0.03 -0.35 -0.04 0.97 0.96 3hrwA1 VAL 93 HG23 -0.48 -0.01 -0.06 -0.04 0.95 0.36 3hrwA1 ASP 94 H -0.29 0.10 0.13 -0.55 8.40 7.78 3hrwA1 ASP 94 HA -0.00 0.29 0.81 -0.75 4.63 4.97 3hrwA1 ASP 94 HB2 0.14 0.08 0.13 -0.04 2.71 3.02 3hrwA1 ASP 94 HB3 0.00 -0.19 0.10 -0.04 2.70 2.57 3hrwA1 PRO 95 HA 0.50 0.07 0.32 -0.51 4.44 4.83 3hrwA1 PRO 95 HB2 0.11 -0.01 -0.02 -0.04 2.28 2.33 3hrwA1 PRO 95 HB3 0.12 0.08 0.07 -0.04 2.02 2.25 3hrwA1 PRO 95 HG2 0.15 0.05 0.08 -0.04 2.03 2.27 3hrwA1 PRO 95 HG3 0.36 0.13 0.07 -0.04 2.03 2.55 3hrwA1 PRO 95 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 3hrwA1 PRO 95 HD3 -0.01 0.46 0.17 -0.04 3.65 4.23 3hrwA1 VAL 96 H 0.07 0.13 -0.48 -0.55 8.24 7.41 3hrwA1 VAL 96 HA 0.05 0.09 0.42 -0.75 4.13 3.94 3hrwA1 VAL 96 HB 0.00 0.03 -0.03 -0.04 2.12 2.09 3hrwA1 VAL 96 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 3hrwA1 VAL 96 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 3hrwA1 ASN 97 H -0.12 0.64 -0.17 -0.55 8.53 8.33 3hrwA1 ASN 97 HA -0.20 0.09 0.50 -0.75 4.76 4.40 3hrwA1 ASN 97 HB2 -0.58 0.06 -0.00 -0.04 2.88 2.32 3hrwA1 ASN 97 HB3 -0.27 -0.01 0.11 -0.04 2.79 2.58 3hrwA1 ASN 97 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 3hrwA1 ASN 97 HD22 -0.08 -0.02 -0.08 -0.04 7.74 7.51 3hrwA1 PHE 98 H 0.05 0.36 -0.22 -0.55 8.34 7.98 3hrwA1 PHE 98 HA -0.08 0.06 0.56 -0.75 4.62 4.40 3hrwA1 PHE 98 HB2 -0.07 0.12 0.03 -0.04 3.15 3.19 3hrwA1 PHE 98 HB3 -0.09 -0.02 0.04 -0.04 3.06 2.95 3hrwA1 PHE 98 HD2 -0.10 0.18 0.04 -0.04 7.28 7.36 3hrwA1 PHE 98 HE2 -0.20 -0.01 -0.25 -0.04 7.38 6.88 3hrwA1 PHE 98 HZ -0.06 0.04 -0.22 -0.04 7.32 7.04 3hrwA1 LYS 99 H 0.09 0.25 -0.21 -0.55 8.42 7.99 3hrwA1 LYS 99 HA 0.03 0.05 0.44 -0.75 4.32 4.08 3hrwA1 LYS 99 HB2 -0.02 0.23 0.15 -0.04 1.87 2.18 3hrwA1 LYS 99 HB3 -0.04 0.00 -0.06 -0.04 1.79 1.65 3hrwA1 LYS 99 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 3hrwA1 LYS 99 HG3 0.02 -0.00 0.02 -0.04 1.46 1.45 3hrwA1 LYS 99 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 3hrwA1 LYS 99 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 3hrwA1 LYS 99 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 3hrwA1 LYS 99 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 3hrwA1 LEU 100 H -0.14 0.20 -0.36 -0.55 8.37 7.52 3hrwA1 LEU 100 HA -0.35 0.06 0.38 -0.75 4.35 3.69 3hrwA1 LEU 100 HB2 -0.31 -0.00 0.24 -0.04 1.64 1.53 3hrwA1 LEU 100 HB3 -0.53 0.00 -0.00 -0.04 1.64 1.07 3hrwA1 LEU 100 HG -1.98 0.01 0.01 -0.04 1.64 -0.35 3hrwA1 LEU 100 HD13 -0.28 0.07 -0.03 -0.04 0.93 0.65 3hrwA1 LEU 100 HD23 -0.29 -0.02 -0.03 -0.04 0.89 0.51 3hrwA1 LEU 101 H -0.13 0.83 0.07 -0.55 8.37 8.60 3hrwA1 LEU 101 HA -0.07 0.05 0.37 -0.75 4.35 3.94 3hrwA1 LEU 101 HB2 -0.11 0.03 0.10 -0.04 1.64 1.62 3hrwA1 LEU 101 HB3 -0.07 -0.01 0.16 -0.04 1.64 1.68 3hrwA1 LEU 101 HG 0.00 -0.02 -0.29 -0.04 1.64 1.29 3hrwA1 LEU 101 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 3hrwA1 LEU 101 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 3hrwA1 SER 102 H 0.03 0.64 -0.10 -0.55 8.46 8.48 3hrwA1 SER 102 HA 0.08 -0.00 0.27 -0.75 4.49 4.07 3hrwA1 SER 102 HB2 0.06 -0.09 0.05 -0.04 3.95 3.93 3hrwA1 SER 102 HB3 0.06 0.21 0.11 -0.04 3.93 4.26 3hrwA1 HIS 103 H 0.13 0.36 -0.52 -0.55 8.41 7.84 3hrwA1 HIS 103 HA 0.08 0.01 0.56 -0.75 4.63 4.52 3hrwA1 HIS 103 HB2 0.03 0.07 0.13 -0.04 3.26 3.46 3hrwA1 HIS 103 HB3 0.00 0.20 0.21 -0.04 3.20 3.57 3hrwA1 HIS 103 HD2 0.10 -0.02 0.02 -0.04 6.97 7.03 3hrwA1 HIS 103 HE1 0.12 0.01 -0.05 -0.04 7.75 7.78 3hrwA1 CYS 104 H 0.09 0.53 0.04 -0.55 8.50 8.62 3hrwA1 CYS 104 HA -0.13 -0.04 0.42 -0.75 4.58 4.08 3hrwA1 CYS 104 HB2 -0.00 0.18 0.26 -0.04 2.97 3.36 3hrwA1 CYS 104 HB3 -0.03 0.02 0.12 -0.04 2.97 3.04 3hrwA1 LEU 105 H 0.00 0.80 -0.10 -0.55 8.37 8.53 3hrwA1 LEU 105 HA -0.00 -0.02 0.37 -0.75 4.35 3.95 3hrwA1 LEU 105 HB2 0.06 0.08 -0.02 -0.04 1.64 1.71 3hrwA1 LEU 105 HB3 0.10 0.12 0.05 -0.04 1.64 1.88 3hrwA1 LEU 105 HG 0.28 -0.01 -0.10 -0.04 1.64 1.78 3hrwA1 LEU 105 HD13 0.18 -0.00 -0.03 -0.04 0.93 1.04 3hrwA1 LEU 105 HD23 0.15 -0.02 -0.06 -0.04 0.89 0.92 3hrwA1 LEU 106 H -0.01 0.46 -0.49 -0.55 8.37 7.78 3hrwA1 LEU 106 HA 0.07 0.04 0.58 -0.75 4.35 4.28 3hrwA1 LEU 106 HB2 0.06 0.18 0.26 -0.04 1.64 2.10 3hrwA1 LEU 106 HB3 0.22 -0.09 0.01 -0.04 1.64 1.74 3hrwA1 LEU 106 HG 0.20 0.17 0.04 -0.04 1.64 2.01 3hrwA1 LEU 106 HD13 0.30 -0.03 0.01 -0.04 0.93 1.16 3hrwA1 LEU 106 HD23 0.41 -0.03 -0.05 -0.04 0.89 1.17 3hrwA1 VAL 107 H -0.24 0.58 0.14 -0.55 8.24 8.17 3hrwA1 VAL 107 HA -0.30 -0.01 0.37 -0.75 4.13 3.43 3hrwA1 VAL 107 HB -0.22 0.13 0.14 -0.04 2.12 2.12 3hrwA1 VAL 107 HG13 -0.15 -0.01 -0.11 -0.04 0.97 0.66 3hrwA1 VAL 107 HG23 -0.41 0.05 0.02 -0.04 0.95 0.57 3hrwA1 THR 108 H -0.22 0.45 -0.49 -0.55 8.28 7.46 3hrwA1 THR 108 HA -0.34 -0.00 0.37 -0.75 4.39 3.67 3hrwA1 THR 108 HB -0.25 0.20 0.01 -0.04 4.32 4.24 3hrwA1 THR 108 HG23 -0.60 -0.01 -0.13 -0.04 1.22 0.44 3hrwA1 LEU 109 H -0.27 0.38 -0.04 -0.55 8.37 7.90 3hrwA1 LEU 109 HA -0.32 0.01 0.44 -0.75 4.35 3.72 3hrwA1 LEU 109 HB2 -0.06 0.11 0.20 -0.04 1.64 1.85 3hrwA1 LEU 109 HB3 0.07 -0.05 -0.05 -0.04 1.64 1.57 3hrwA1 LEU 109 HG 0.07 -0.03 -0.02 -0.04 1.64 1.62 3hrwA1 LEU 109 HD13 -0.12 0.08 0.01 -0.04 0.93 0.86 3hrwA1 LEU 109 HD23 0.28 -0.01 -0.05 -0.04 0.89 1.07 3hrwA1 ALA 110 H -0.71 0.63 -0.17 -0.55 8.40 7.60 3hrwA1 ALA 110 HA -0.80 0.01 0.34 -0.75 4.34 3.14 3hrwA1 ALA 110 HB3 -0.88 0.03 0.04 -0.04 1.41 0.55 3hrwA1 SER 111 H -0.31 0.53 -0.17 -0.55 8.46 7.96 3hrwA1 SER 111 HA -0.12 -0.01 0.30 -0.75 4.49 3.91 3hrwA1 SER 111 HB2 -0.08 -0.09 0.05 -0.04 3.95 3.78 3hrwA1 SER 111 HB3 -0.18 0.21 0.16 -0.04 3.93 4.09 3hrwA1 HIS 112 H -0.20 0.72 0.02 -0.55 8.41 8.41 3hrwA1 HIS 112 HA -0.29 0.06 0.76 -0.75 4.63 4.40 3hrwA1 HIS 112 HB2 -0.68 0.13 0.10 -0.04 3.26 2.77 3hrwA1 HIS 112 HB3 -0.77 -0.05 -0.00 -0.04 3.20 2.33 3hrwA1 HIS 112 HD2 -0.22 -0.03 -0.18 -0.04 6.97 6.50 3hrwA1 HIS 112 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.61 3hrwA1 HIS 113 H -0.11 0.52 -0.37 -0.55 8.41 7.90 3hrwA1 HIS 113 HA -0.01 0.12 0.83 -0.75 4.63 4.82 3hrwA1 HIS 113 HB2 0.01 0.11 0.09 -0.04 3.26 3.43 3hrwA1 HIS 113 HB3 0.05 -0.20 0.13 -0.04 3.20 3.14 3hrwA1 HIS 113 HD2 0.11 -0.05 -0.14 -0.04 6.97 6.85 3hrwA1 HIS 113 HE1 -0.03 -0.05 0.01 -0.04 7.75 7.63 3hrwA1 PRO 114 HA 0.10 0.12 0.32 -0.51 4.44 4.47 3hrwA1 PRO 114 HB2 0.03 -0.08 0.11 -0.04 2.28 2.30 3hrwA1 PRO 114 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3hrwA1 PRO 114 HG2 -0.01 -0.03 0.06 -0.04 2.03 2.01 3hrwA1 PRO 114 HG3 -0.03 0.22 0.11 -0.04 2.03 2.29 3hrwA1 PRO 114 HD2 0.02 -0.01 0.04 -0.04 3.68 3.69 3hrwA1 PRO 114 HD3 -0.04 0.22 -0.42 -0.04 3.65 3.38 3hrwA1 ALA 115 H 0.07 0.15 -0.06 -0.55 8.40 8.00 3hrwA1 ALA 115 HA 0.05 0.03 0.19 -0.75 4.34 3.86 3hrwA1 ALA 115 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 3hrwA1 ASP 116 H 0.10 0.18 -0.45 -0.55 8.40 7.68 3hrwA1 ASP 116 HA 0.05 0.03 0.58 -0.75 4.63 4.54 3hrwA1 ASP 116 HB2 0.12 0.08 -0.00 -0.04 2.71 2.87 3hrwA1 ASP 116 HB3 0.04 -0.06 0.09 -0.04 2.70 2.73 3hrwA1 PHE 117 H 0.24 0.52 -0.01 -0.55 8.34 8.54 3hrwA1 PHE 117 HA 0.06 -0.10 0.23 -0.75 4.62 4.06 3hrwA1 PHE 117 HB2 0.03 0.17 -0.00 -0.04 3.15 3.31 3hrwA1 PHE 117 HB3 -0.01 0.03 0.21 -0.04 3.06 3.26 3hrwA1 PHE 117 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.17 3hrwA1 PHE 117 HE2 -0.32 -0.00 -0.06 -0.04 7.38 6.96 3hrwA1 PHE 117 HZ -0.18 -0.01 -0.06 -0.04 7.32 7.02 3hrwA1 THR 118 H -0.03 0.64 0.55 -0.55 8.28 8.89 3hrwA1 THR 118 HA 0.00 0.22 0.59 -0.75 4.39 4.45 3hrwA1 THR 118 HB -0.01 -0.11 0.11 -0.04 4.32 4.27 3hrwA1 THR 118 HG23 0.02 0.06 -0.02 -0.04 1.22 1.24 3hrwA1 PRO 119 HA 0.04 0.09 0.33 -0.51 4.44 4.40 3hrwA1 PRO 119 HB2 -0.01 0.01 0.04 -0.04 2.28 2.27 3hrwA1 PRO 119 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 3hrwA1 PRO 119 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 3hrwA1 PRO 119 HG3 0.03 0.09 0.11 -0.04 2.03 2.22 3hrwA1 PRO 119 HD2 0.01 0.11 0.25 -0.04 3.68 4.00 3hrwA1 PRO 119 HD3 0.03 0.24 0.22 -0.04 3.65 4.10 3hrwA1 ALA 120 H -0.03 0.12 -0.37 -0.55 8.40 7.58 3hrwA1 ALA 120 HA -0.04 0.07 0.23 -0.75 4.34 3.83 3hrwA1 ALA 120 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 3hrwA1 VAL 121 H -0.07 0.26 -0.10 -0.55 8.24 7.78 3hrwA1 VAL 121 HA -0.03 0.04 0.60 -0.75 4.13 3.99 3hrwA1 VAL 121 HB -0.11 0.03 0.19 -0.04 2.12 2.20 3hrwA1 VAL 121 HG13 0.04 0.01 -0.15 -0.04 0.97 0.82 3hrwA1 VAL 121 HG23 -0.01 0.01 0.11 -0.04 0.95 1.01 3hrwA1 HIS 122 H -0.30 0.54 -0.05 -0.55 8.41 8.05 3hrwA1 HIS 122 HA -0.43 -0.00 0.37 -0.75 4.63 3.81 3hrwA1 HIS 122 HB2 -1.65 0.04 -0.13 -0.04 3.26 1.49 3hrwA1 HIS 122 HB3 -0.41 0.05 -0.06 -0.04 3.20 2.74 3hrwA1 HIS 122 HD2 -0.06 -0.02 -0.05 -0.04 6.97 6.79 3hrwA1 HIS 122 HE1 0.18 -0.01 -0.03 -0.04 7.75 7.85 3hrwA1 ALA 123 H -0.13 0.51 -0.59 -0.55 8.40 7.65 3hrwA1 ALA 123 HA -0.20 -0.01 0.31 -0.75 4.34 3.68 3hrwA1 ALA 123 HB3 -0.10 0.01 0.04 -0.04 1.41 1.32 3hrwA1 SER 124 H -0.05 0.40 -0.01 -0.55 8.46 8.26 3hrwA1 SER 124 HA -0.01 -0.03 0.56 -0.75 4.49 4.25 3hrwA1 SER 124 HB2 -0.02 0.04 0.14 -0.04 3.95 4.06 3hrwA1 SER 124 HB3 -0.03 -0.12 0.19 -0.04 3.93 3.93 3hrwA1 LEU 125 H 0.02 0.92 -0.15 -0.55 8.37 8.61 3hrwA1 LEU 125 HA 0.10 0.05 0.42 -0.75 4.35 4.16 3hrwA1 LEU 125 HB2 0.14 0.16 0.10 -0.04 1.64 1.99 3hrwA1 LEU 125 HB3 0.25 -0.04 -0.05 -0.04 1.64 1.76 3hrwA1 LEU 125 HG 0.29 -0.00 -0.06 -0.04 1.64 1.82 3hrwA1 LEU 125 HD13 0.04 0.01 -0.15 -0.04 0.93 0.78 3hrwA1 LEU 125 HD23 0.28 -0.02 -0.23 -0.04 0.89 0.87 3hrwA1 ASP 126 H 0.06 0.66 0.04 -0.55 8.40 8.61 3hrwA1 ASP 126 HA 0.10 -0.02 0.37 -0.75 4.63 4.33 3hrwA1 ASP 126 HB2 0.04 0.09 0.14 -0.04 2.71 2.94 3hrwA1 ASP 126 HB3 -0.02 0.07 0.05 -0.04 2.70 2.76 3hrwA1 LYS 127 H 0.03 0.37 -0.51 -0.55 8.42 7.76 3hrwA1 LYS 127 HA 0.00 0.03 0.46 -0.75 4.32 4.05 3hrwA1 LYS 127 HB2 -0.00 0.11 0.16 -0.04 1.87 2.10 3hrwA1 LYS 127 HB3 0.03 0.19 0.13 -0.04 1.79 2.10 3hrwA1 LYS 127 HG2 0.01 -0.12 0.07 -0.04 1.46 1.39 3hrwA1 LYS 127 HG3 -0.00 0.04 0.15 -0.04 1.46 1.60 3hrwA1 LYS 127 HD2 -0.01 0.10 0.07 -0.04 1.69 1.81 3hrwA1 LYS 127 HD3 -0.01 0.04 0.06 -0.04 1.68 1.73 3hrwA1 LYS 127 HE2 -0.01 -0.19 0.13 -0.04 2.99 2.88 3hrwA1 LYS 127 HE3 -0.01 -0.00 0.07 -0.04 2.99 3.00 3hrwA1 PHE 128 H 0.16 0.60 -0.49 -0.55 8.34 8.05 3hrwA1 PHE 128 HA -0.07 0.13 0.75 -0.75 4.62 4.67 3hrwA1 PHE 128 HB2 -0.09 -0.02 0.01 -0.04 3.15 3.01 3hrwA1 PHE 128 HB3 -0.08 0.16 0.25 -0.04 3.06 3.35 3hrwA1 PHE 128 HD2 -0.14 0.02 -0.06 -0.04 7.28 7.05 3hrwA1 PHE 128 HE2 -0.41 0.02 -0.21 -0.04 7.38 6.74 3hrwA1 PHE 128 HZ -0.54 0.03 -0.08 -0.04 7.32 6.69 3hrwA1 LEU 129 H 0.08 0.62 0.20 -0.55 8.37 8.73 3hrwA1 LEU 129 HA -0.44 0.05 0.56 -0.75 4.35 3.78 3hrwA1 LEU 129 HB2 0.04 0.04 0.12 -0.04 1.64 1.79 3hrwA1 LEU 129 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.58 3hrwA1 LEU 129 HG 0.24 0.10 -0.05 -0.04 1.64 1.88 3hrwA1 LEU 129 HD13 0.18 -0.02 -0.02 -0.04 0.93 1.02 3hrwA1 LEU 129 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 3hrwA1 ALA 130 H -0.05 0.50 -0.15 -0.55 8.40 8.15 3hrwA1 ALA 130 HA -0.08 -0.01 0.34 -0.75 4.34 3.84 3hrwA1 ALA 130 HB3 -0.04 0.04 0.01 -0.04 1.41 1.38 3hrwA1 SER 131 H -0.14 0.20 -0.53 -0.55 8.46 7.44 3hrwA1 SER 131 HA -0.12 0.03 0.38 -0.75 4.49 4.02 3hrwA1 SER 131 HB2 -0.14 -0.00 -0.05 -0.04 3.95 3.72 3hrwA1 SER 131 HB3 -0.07 0.01 0.09 -0.04 3.93 3.92 3hrwA1 VAL 132 H -0.37 0.44 -0.28 -0.55 8.24 7.48 3hrwA1 VAL 132 HA -0.23 0.04 0.48 -0.75 4.13 3.67 3hrwA1 VAL 132 HB -0.32 0.12 0.21 -0.04 2.12 2.08 3hrwA1 VAL 132 HG13 -0.16 -0.03 -0.11 -0.04 0.97 0.63 3hrwA1 VAL 132 HG23 -0.68 0.09 0.04 -0.04 0.95 0.35 3hrwA1 SER 133 H -0.21 0.75 0.02 -0.55 8.46 8.48 3hrwA1 SER 133 HA -0.41 -0.06 0.28 -0.75 4.49 3.54 3hrwA1 SER 133 HB2 -0.15 0.12 0.03 -0.04 3.95 3.91 3hrwA1 SER 133 HB3 -0.17 -0.11 -0.01 -0.04 3.93 3.60 3hrwA1 THR 134 H -0.20 0.60 -0.48 -0.55 8.28 7.66 3hrwA1 THR 134 HA -0.19 -0.01 0.39 -0.75 4.39 3.82 3hrwA1 THR 134 HB -0.14 0.16 0.16 -0.04 4.32 4.46 3hrwA1 THR 134 HG23 -0.11 -0.03 -0.13 -0.04 1.22 0.91 3hrwA1 VAL 135 H -0.17 0.52 -0.06 -0.55 8.24 7.98 3hrwA1 VAL 135 HA -0.13 -0.00 0.24 -0.75 4.13 3.48 3hrwA1 VAL 135 HB -0.13 0.18 0.18 -0.04 2.12 2.31 3hrwA1 VAL 135 HG13 -0.09 -0.04 -0.13 -0.04 0.97 0.67 3hrwA1 VAL 135 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.75 3hrwA1 LEU 136 H -0.24 0.63 -0.15 -0.55 8.37 8.06 3hrwA1 LEU 136 HA -0.12 -0.09 0.37 -0.75 4.35 3.76 3hrwA1 LEU 136 HB2 -0.59 0.10 0.01 -0.04 1.64 1.12 3hrwA1 LEU 136 HB3 -0.23 -0.04 -0.01 -0.04 1.64 1.32 3hrwA1 LEU 136 HG -0.22 0.22 -0.16 -0.04 1.64 1.44 3hrwA1 LEU 136 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.61 3hrwA1 LEU 136 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.60 3hrwA1 THR 137 H -0.38 0.58 -0.27 -0.55 8.28 7.65 3hrwA1 THR 137 HA -0.06 -0.02 0.34 -0.75 4.39 3.89 3hrwA1 THR 137 HB -0.27 0.23 0.20 -0.04 4.32 4.44 3hrwA1 THR 137 HG23 -0.09 -0.04 0.05 -0.04 1.22 1.09 3hrwA1 SER 138 H -0.19 0.47 -0.79 -0.55 8.46 7.40 3hrwA1 SER 138 HA -0.24 0.01 0.22 -0.75 4.49 3.72 3hrwA1 SER 138 HB2 -0.13 0.21 0.22 -0.04 3.95 4.22 3hrwA1 SER 138 HB3 -0.12 -0.09 -0.02 -0.04 3.93 3.66 3hrwA1 LYS 139 H -0.18 0.22 -0.13 -0.55 8.42 7.78 3hrwA1 LYS 139 HA -0.09 0.13 -0.13 -0.75 4.32 3.48 3hrwA1 LYS 139 HB2 -0.35 0.00 -0.03 -0.04 1.87 1.45 3hrwA1 LYS 139 HB3 -0.58 0.02 0.12 -0.04 1.79 1.30 3hrwA1 LYS 139 HG2 -0.07 -0.04 -0.00 -0.04 1.46 1.30 3hrwA1 LYS 139 HG3 0.05 -0.05 -0.00 -0.04 1.46 1.42 3hrwA1 LYS 139 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 3hrwA1 LYS 139 HD3 0.02 0.10 -0.07 -0.04 1.68 1.69 3hrwA1 LYS 139 HE2 -0.08 -0.09 -0.20 -0.04 2.99 2.57 3hrwA1 LYS 139 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.83 3hrwA1 TYR 140 H -0.51 0.21 -0.19 -0.55 8.29 7.25 3hrwA1 TYR 140 HA 0.06 0.17 0.87 -0.75 4.56 4.91 3hrwA1 TYR 140 HB2 0.03 -0.03 0.13 -0.04 3.06 3.14 3hrwA1 TYR 140 HB3 -0.00 0.08 -0.11 -0.04 2.98 2.91 3hrwA1 TYR 140 HD2 -0.03 -0.08 -0.18 -0.04 7.15 6.81 3hrwA1 TYR 140 HE2 -0.02 -0.08 -0.03 -0.04 6.85 6.68 3hrwA1 ARG 141 H -0.41 0.29 0.10 -0.55 8.46 7.88 3hrwA1 ARG 141 HA -0.03 0.19 0.67 -0.75 4.34 4.42 3hrwA1 ARG 141 HB2 -0.13 -0.02 0.06 -0.04 1.90 1.77 3hrwA1 ARG 141 HB3 -0.50 0.07 0.07 -0.04 1.80 1.39 3hrwA1 ARG 141 HG2 -0.17 0.06 0.10 -0.04 1.67 1.63 3hrwA1 ARG 141 HG3 -0.10 -0.05 0.05 -0.04 1.67 1.52 3hrwA1 ARG 141 HD2 -0.12 -0.06 0.01 -0.04 3.22 3.00 3hrwA1 ARG 141 HD3 -0.21 -0.01 0.01 -0.04 3.22 2.97