============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 19 0.900 -10.755 6.641 -0.126 -99.200 -91.000 PHE 29 1.000 1.426 1.098 -8.010 -99.200 -91.000 TYR 40 0.840 3.836 -3.832 -19.588 -99.200 -91.000 TYR 41 0.840 1.167 -9.322 -20.688 -99.200 -91.000 HIS 42 0.900 -0.514 -12.254 -15.379 -99.200 -91.000 PHE 43 1.000 -1.649 -5.965 -13.892 -99.200 -91.000 PHE 44 1.000 1.654 -11.599 -7.602 -99.200 -91.000 TYR 53 0.840 -5.793 10.507 0.238 -99.200 -91.000 TYR 54 0.840 1.867 15.225 -0.821 -99.200 -91.000 TRP 71 1.040 -3.474 -8.568 -0.633 -99.200 -91.000 TRP6 71 1.020 -1.122 -8.440 -1.075 -99.200 -91.000 PHE 74 1.000 1.588 -3.586 3.284 -99.200 -91.000 TYR 77 0.840 13.309 -2.571 5.156 -99.200 -91.000 TYR 90 0.840 -12.920 -5.591 3.350 -99.200 -91.000 HIS 97 0.900 -11.879 -3.884 -5.059 -99.200 -91.000 TYR 99 0.840 -9.422 1.084 -1.566 -99.200 -91.000 PHE 102 1.000 3.189 3.500 2.242 -99.200 -91.000 TYR 127 0.840 4.163 -10.920 -3.040 -99.200 -91.000 TYR 129 0.840 14.265 -6.549 -2.210 -99.200 -91.000 PHE 134 1.000 5.575 5.697 -2.870 -99.200 -91.000 TYR 139 0.840 10.725 15.861 -0.793 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3kA12 ALA 1 HA -0.01 -0.04 0.16 -0.75 4.34 3.69 2h3kA12 ALA 1 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 2h3kA12 ASP 2 H -0.01 0.19 0.16 -0.55 8.40 8.19 2h3kA12 ASP 2 HA -0.01 0.07 0.53 -0.75 4.63 4.46 2h3kA12 ASP 2 HB2 -0.03 0.03 0.14 -0.04 2.71 2.81 2h3kA12 ASP 2 HB3 -0.02 -0.05 -0.45 -0.04 2.70 2.13 2h3kA12 GLU 3 H -0.00 0.12 0.08 -0.55 8.60 8.25 2h3kA12 GLU 3 HA 0.00 0.20 0.77 -0.75 4.29 4.51 2h3kA12 GLU 3 HB2 -0.00 0.02 0.04 -0.04 2.09 2.11 2h3kA12 GLU 3 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 2h3kA12 GLU 3 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.29 2h3kA12 GLU 3 HG3 -0.00 0.06 0.07 -0.04 2.34 2.43 2h3kA12 SER 4 H 0.01 0.16 0.14 -0.55 8.46 8.22 2h3kA12 SER 4 HA 0.05 0.24 1.06 -0.75 4.49 5.09 2h3kA12 SER 4 HB2 0.02 -0.27 0.19 -0.04 3.95 3.85 2h3kA12 SER 4 HB3 0.04 0.21 0.15 -0.04 3.93 4.28 2h3kA12 LEU 5 H 0.08 0.34 0.07 -0.55 8.37 8.32 2h3kA12 LEU 5 HA 0.01 0.02 0.27 -0.75 4.35 3.90 2h3kA12 LEU 5 HB2 0.10 0.01 -0.16 -0.04 1.64 1.55 2h3kA12 LEU 5 HB3 0.12 0.14 -0.21 -0.04 1.64 1.65 2h3kA12 LEU 5 HG -0.05 -0.02 -0.04 -0.04 1.64 1.49 2h3kA12 LEU 5 HD13 0.04 0.00 -0.14 -0.04 0.93 0.79 2h3kA12 LEU 5 HD23 -0.39 -0.01 -0.16 -0.04 0.89 0.28 2h3kA12 LYS 6 H 0.04 0.14 -0.48 -0.55 8.42 7.57 2h3kA12 LYS 6 HA -0.02 0.16 0.53 -0.75 4.32 4.24 2h3kA12 LYS 6 HB2 0.04 0.15 0.19 -0.04 1.87 2.22 2h3kA12 LYS 6 HB3 0.01 -0.06 0.00 -0.04 1.79 1.69 2h3kA12 LYS 6 HG2 0.01 -0.03 0.10 -0.04 1.46 1.50 2h3kA12 LYS 6 HG3 0.03 0.12 -0.05 -0.04 1.46 1.51 2h3kA12 LYS 6 HD2 -0.00 -0.05 -0.08 -0.04 1.69 1.52 2h3kA12 LYS 6 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2h3kA12 LYS 6 HE2 0.00 0.08 -0.04 -0.04 2.99 2.99 2h3kA12 LYS 6 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 2h3kA12 ASP 7 H -0.01 0.15 -0.03 -0.55 8.40 7.96 2h3kA12 ASP 7 HA -0.04 0.12 0.56 -0.75 4.63 4.52 2h3kA12 ASP 7 HB2 -0.01 -0.08 0.22 -0.04 2.71 2.80 2h3kA12 ASP 7 HB3 -0.01 0.02 0.08 -0.04 2.70 2.74 2h3kA12 ALA 8 H -0.05 0.36 -0.30 -0.55 8.40 7.87 2h3kA12 ALA 8 HA -0.04 0.13 0.53 -0.75 4.34 4.20 2h3kA12 ALA 8 HB3 -0.02 -0.02 -0.05 -0.04 1.41 1.27 2h3kA12 ILE 9 H -0.17 0.36 -0.16 -0.55 8.25 7.73 2h3kA12 ILE 9 HA -0.39 -0.01 0.27 -0.75 4.18 3.28 2h3kA12 ILE 9 HB -2.23 -0.05 -0.02 -0.04 1.89 -0.45 2h3kA12 ILE 9 HG12 -0.21 0.13 0.19 -0.04 1.49 1.56 2h3kA12 ILE 9 HG13 -0.35 -0.00 -0.14 -0.04 1.21 0.68 2h3kA12 ILE 9 HG23 -0.16 -0.04 0.06 -0.04 0.93 0.76 2h3kA12 ILE 9 HD13 -0.17 -0.06 -0.08 -0.04 0.88 0.53 2h3kA12 LYS 10 H -0.19 0.10 -0.95 -0.55 8.42 6.83 2h3kA12 LYS 10 HA -0.08 0.04 0.50 -0.75 4.32 4.02 2h3kA12 LYS 10 HB2 -0.07 0.12 0.07 -0.04 1.87 1.95 2h3kA12 LYS 10 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.79 2h3kA12 LYS 10 HG2 -0.13 -0.01 -0.11 -0.04 1.46 1.17 2h3kA12 LYS 10 HG3 -0.05 0.00 0.03 -0.04 1.46 1.40 2h3kA12 LYS 10 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2h3kA12 LYS 10 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 2h3kA12 LYS 10 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 2h3kA12 LYS 10 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 2h3kA12 ASP 11 H -0.00 0.47 0.02 -0.55 8.40 8.34 2h3kA12 ASP 11 HA 0.01 0.18 0.77 -0.75 4.63 4.83 2h3kA12 ASP 11 HB2 -0.01 0.23 -0.20 -0.04 2.71 2.69 2h3kA12 ASP 11 HB3 0.02 -0.31 -0.04 -0.04 2.70 2.33 2h3kA12 PRO 12 HA 0.04 0.14 0.52 -0.51 4.44 4.63 2h3kA12 PRO 12 HB2 0.02 0.07 0.01 -0.04 2.28 2.34 2h3kA12 PRO 12 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2h3kA12 PRO 12 HG2 0.02 0.03 0.10 -0.04 2.03 2.13 2h3kA12 PRO 12 HG3 0.01 0.06 0.09 -0.04 2.03 2.16 2h3kA12 PRO 12 HD2 0.01 0.10 0.26 -0.04 3.68 4.01 2h3kA12 PRO 12 HD3 0.01 0.20 0.18 -0.04 3.65 4.01 2h3kA12 ALA 13 H 0.02 0.10 -0.06 -0.55 8.40 7.92 2h3kA12 ALA 13 HA 0.02 0.12 0.43 -0.75 4.34 4.15 2h3kA12 ALA 13 HB3 0.02 0.01 0.03 -0.04 1.41 1.42 2h3kA12 LEU 14 H 0.05 -0.02 -0.42 -0.55 8.37 7.43 2h3kA12 LEU 14 HA 0.06 0.19 0.56 -0.75 4.35 4.40 2h3kA12 LEU 14 HB2 0.08 0.10 -0.02 -0.04 1.64 1.76 2h3kA12 LEU 14 HB3 0.12 -0.14 -0.10 -0.04 1.64 1.48 2h3kA12 LEU 14 HG 0.03 -0.16 -0.18 -0.04 1.64 1.29 2h3kA12 LEU 14 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.75 2h3kA12 LEU 14 HD23 0.03 0.03 -0.27 -0.04 0.89 0.64 2h3kA12 GLU 15 H 0.09 0.15 -0.26 -0.55 8.60 8.03 2h3kA12 GLU 15 HA 0.15 0.16 0.49 -0.75 4.29 4.34 2h3kA12 GLU 15 HB2 0.12 0.03 0.19 -0.04 2.09 2.39 2h3kA12 GLU 15 HB3 0.07 0.07 0.26 -0.04 1.99 2.35 2h3kA12 GLU 15 HG2 0.05 0.04 -0.12 -0.04 2.34 2.26 2h3kA12 GLU 15 HG3 0.06 -0.05 -0.01 -0.04 2.34 2.30 2h3kA12 ASN 16 H 0.05 0.19 0.24 -0.55 8.53 8.46 2h3kA12 ASN 16 HA 0.03 -0.06 0.36 -0.75 4.76 4.33 2h3kA12 ASN 16 HB2 0.03 -0.08 -0.54 -0.04 2.88 2.25 2h3kA12 ASN 16 HB3 0.02 0.04 0.27 -0.04 2.79 3.08 2h3kA12 ASN 16 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 2h3kA12 ASN 16 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 2h3kA12 LYS 17 H 0.04 0.01 0.04 -0.55 8.42 7.97 2h3kA12 LYS 17 HA 0.02 0.23 0.79 -0.75 4.32 4.61 2h3kA12 LYS 17 HB2 0.04 0.11 -0.02 -0.04 1.87 1.97 2h3kA12 LYS 17 HB3 0.03 -0.10 -0.07 -0.04 1.79 1.61 2h3kA12 LYS 17 HG2 0.01 -0.27 0.10 -0.04 1.46 1.27 2h3kA12 LYS 17 HG3 0.02 0.31 0.09 -0.04 1.46 1.84 2h3kA12 LYS 17 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2h3kA12 LYS 17 HD3 0.02 0.21 0.08 -0.04 1.68 1.95 2h3kA12 LYS 17 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.90 2h3kA12 LYS 17 HE3 0.00 -0.08 -0.16 -0.04 2.99 2.71 2h3kA12 GLU 18 H 0.01 0.21 0.05 -0.55 8.60 8.33 2h3kA12 GLU 18 HA -0.00 0.17 0.77 -0.75 4.29 4.47 2h3kA12 GLU 18 HB2 -0.01 0.05 0.01 -0.04 2.09 2.10 2h3kA12 GLU 18 HB3 -0.02 0.01 0.22 -0.04 1.99 2.16 2h3kA12 GLU 18 HG2 -0.07 -0.17 -0.12 -0.04 2.34 1.93 2h3kA12 GLU 18 HG3 -0.05 0.04 -0.02 -0.04 2.34 2.28 2h3kA12 HIS 19 H 0.16 0.28 -0.14 -0.55 8.41 8.17 2h3kA12 HIS 19 HA -0.14 0.15 0.55 -0.75 4.63 4.44 2h3kA12 HIS 19 HB2 -0.24 0.02 0.07 -0.04 3.26 3.07 2h3kA12 HIS 19 HB3 -0.14 0.01 -0.11 -0.04 3.20 2.91 2h3kA12 HIS 19 HD2 -0.17 0.08 -0.04 -0.04 6.97 6.80 2h3kA12 HIS 19 HE1 -0.12 0.00 -0.06 -0.04 7.75 7.53 2h3kA12 ASP 20 H -0.16 0.30 -0.73 -0.55 8.40 7.26 2h3kA12 ASP 20 HA -0.17 0.25 0.73 -0.75 4.63 4.69 2h3kA12 ASP 20 HB2 -0.18 -0.07 -0.09 -0.04 2.71 2.33 2h3kA12 ASP 20 HB3 -0.11 0.01 0.14 -0.04 2.70 2.69 2h3kA12 ILE 21 H -0.10 0.15 -0.24 -0.55 8.25 7.51 2h3kA12 ILE 21 HA -0.03 0.13 0.85 -0.75 4.18 4.38 2h3kA12 ILE 21 HB -0.05 0.00 0.18 -0.04 1.89 1.99 2h3kA12 ILE 21 HG12 -0.07 -0.01 0.08 -0.04 1.49 1.45 2h3kA12 ILE 21 HG13 -0.04 0.02 0.04 -0.04 1.21 1.19 2h3kA12 ILE 21 HG23 -0.02 -0.01 0.00 -0.04 0.93 0.86 2h3kA12 ILE 21 HD13 -0.05 -0.03 -0.28 -0.04 0.88 0.48 2h3kA12 GLY 22 H 0.01 0.21 0.09 -0.55 8.43 8.19 2h3kA12 GLY 22 HA2 0.03 -0.06 0.28 -0.51 4.01 3.75 2h3kA12 GLY 22 HA3 0.05 0.20 0.86 -0.51 4.01 4.61 2h3kA12 PRO 23 HA 0.02 0.09 0.42 -0.51 4.44 4.45 2h3kA12 PRO 23 HB2 0.04 -0.06 0.11 -0.04 2.28 2.33 2h3kA12 PRO 23 HB3 0.04 0.00 0.12 -0.04 2.02 2.14 2h3kA12 PRO 23 HG2 0.09 0.06 -0.07 -0.04 2.03 2.07 2h3kA12 PRO 23 HG3 0.07 0.04 0.09 -0.04 2.03 2.20 2h3kA12 PRO 23 HD2 0.09 0.13 0.12 -0.04 3.68 3.97 2h3kA12 PRO 23 HD3 0.05 0.06 0.16 -0.04 3.65 3.88 2h3kA12 ARG 24 H -0.06 0.14 0.15 -0.55 8.46 8.14 2h3kA12 ARG 24 HA -0.57 0.14 0.46 -0.75 4.34 3.62 2h3kA12 ARG 24 HB2 -0.31 0.27 0.00 -0.04 1.90 1.83 2h3kA12 ARG 24 HB3 -0.14 -0.08 -0.29 -0.04 1.80 1.25 2h3kA12 ARG 24 HG2 -0.54 0.00 -0.06 -0.04 1.67 1.03 2h3kA12 ARG 24 HG3 -0.32 0.01 -0.10 -0.04 1.67 1.21 2h3kA12 ARG 24 HD2 -0.14 -0.06 -0.33 -0.04 3.22 2.65 2h3kA12 ARG 24 HD3 -0.16 -0.03 -0.40 -0.04 3.22 2.59 2h3kA12 GLU 25 H -0.45 0.43 0.27 -0.55 8.60 8.31 2h3kA12 GLU 25 HA -0.11 0.19 0.92 -0.75 4.29 4.53 2h3kA12 GLU 25 HB2 -0.29 0.01 0.07 -0.04 2.09 1.84 2h3kA12 GLU 25 HB3 -0.09 0.03 -0.01 -0.04 1.99 1.88 2h3kA12 GLU 25 HG2 -0.02 0.19 -0.16 -0.04 2.34 2.31 2h3kA12 GLU 25 HG3 0.16 -0.05 -0.10 -0.04 2.34 2.31 2h3kA12 GLN 26 H -0.07 0.16 0.15 -0.55 8.47 8.17 2h3kA12 GLN 26 HA -0.07 0.28 0.94 -0.75 4.36 4.75 2h3kA12 GLN 26 HB2 -0.04 -0.04 0.19 -0.04 2.15 2.22 2h3kA12 GLN 26 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 2h3kA12 GLN 26 HG2 -0.08 -0.07 -0.39 -0.04 2.40 1.82 2h3kA12 GLN 26 HG3 -0.04 -0.00 -0.01 -0.04 2.39 2.29 2h3kA12 GLN 26 HE21 -0.04 0.11 -0.04 -0.04 6.97 6.97 2h3kA12 GLN 26 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.58 2h3kA12 VAL 27 H -0.03 0.95 0.26 -0.55 8.24 8.87 2h3kA12 VAL 27 HA -0.01 0.12 0.93 -0.75 4.13 4.41 2h3kA12 VAL 27 HB -0.06 -0.01 -0.06 -0.04 2.12 1.94 2h3kA12 VAL 27 HG13 -0.04 0.05 -0.02 -0.04 0.97 0.91 2h3kA12 VAL 27 HG23 -0.13 0.01 -0.34 -0.04 0.95 0.45 2h3kA12 ASN 28 H 0.00 0.12 0.17 -0.55 8.53 8.28 2h3kA12 ASN 28 HA -0.25 0.06 0.74 -0.75 4.76 4.56 2h3kA12 ASN 28 HB2 -0.10 0.02 0.09 -0.04 2.88 2.85 2h3kA12 ASN 28 HB3 -0.10 0.03 0.01 -0.04 2.79 2.69 2h3kA12 ASN 28 HD21 -0.22 0.02 -0.12 -0.04 7.03 6.67 2h3kA12 ASN 28 HD22 -0.34 0.06 0.02 -0.04 7.74 7.44 2h3kA12 PHE 29 H -1.16 0.22 0.17 -0.55 8.34 7.02 2h3kA12 PHE 29 HA 0.10 0.18 0.76 -0.75 4.62 4.90 2h3kA12 PHE 29 HB2 -0.04 0.02 -0.21 -0.04 3.15 2.88 2h3kA12 PHE 29 HB3 0.10 0.03 -0.20 -0.04 3.06 2.94 2h3kA12 PHE 29 HD2 0.06 -0.02 -0.08 -0.04 7.28 7.20 2h3kA12 PHE 29 HE2 0.00 0.09 0.09 -0.04 7.38 7.52 2h3kA12 PHE 29 HZ -0.03 0.11 -0.11 -0.04 7.32 7.24 2h3kA12 GLN 30 H 0.11 0.73 0.02 -0.55 8.47 8.79 2h3kA12 GLN 30 HA 0.08 0.09 0.78 -0.75 4.36 4.55 2h3kA12 GLN 30 HB2 0.05 0.26 0.27 -0.04 2.15 2.69 2h3kA12 GLN 30 HB3 0.05 -0.03 0.00 -0.04 2.02 1.99 2h3kA12 GLN 30 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.33 2h3kA12 GLN 30 HG3 0.01 -0.02 -0.12 -0.04 2.39 2.22 2h3kA12 GLN 30 HE21 -0.02 -0.14 -0.65 -0.04 6.97 6.12 2h3kA12 GLN 30 HE22 0.05 -0.04 -0.43 -0.04 7.69 7.24 2h3kA12 LEU 31 H 0.15 0.19 0.14 -0.55 8.37 8.30 2h3kA12 LEU 31 HA 0.06 0.08 0.57 -0.75 4.35 4.31 2h3kA12 LEU 31 HB2 0.14 -0.08 0.25 -0.04 1.64 1.91 2h3kA12 LEU 31 HB3 0.12 -0.01 0.02 -0.04 1.64 1.72 2h3kA12 LEU 31 HG 0.31 0.05 -0.04 -0.04 1.64 1.93 2h3kA12 LEU 31 HD13 0.20 0.02 0.02 -0.04 0.93 1.13 2h3kA12 LEU 31 HD23 0.03 0.00 -0.16 -0.04 0.89 0.72 2h3kA12 LEU 32 H -0.00 0.48 0.24 -0.55 8.37 8.54 2h3kA12 LEU 32 HA 0.03 0.29 0.84 -0.75 4.35 4.76 2h3kA12 LEU 32 HB2 0.01 0.12 0.22 -0.04 1.64 1.95 2h3kA12 LEU 32 HB3 0.03 -0.10 0.04 -0.04 1.64 1.57 2h3kA12 LEU 32 HG 0.04 -0.09 -0.99 -0.04 1.64 0.56 2h3kA12 LEU 32 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 2h3kA12 LEU 32 HD23 0.05 -0.01 -0.33 -0.04 0.89 0.56 2h3kA12 ASP 33 H 0.01 0.21 0.12 -0.55 8.40 8.20 2h3kA12 ASP 33 HA -0.24 0.20 0.65 -0.75 4.63 4.49 2h3kA12 ASP 33 HB2 0.03 -0.05 0.15 -0.04 2.71 2.79 2h3kA12 ASP 33 HB3 0.00 0.02 0.26 -0.04 2.70 2.95 2h3kA12 LYS 34 H 0.05 0.20 0.16 -0.55 8.42 8.27 2h3kA12 LYS 34 HA 0.32 0.17 0.63 -0.75 4.32 4.69 2h3kA12 LYS 34 HB2 0.32 0.03 0.19 -0.04 1.87 2.37 2h3kA12 LYS 34 HB3 0.14 0.01 0.21 -0.04 1.79 2.11 2h3kA12 LYS 34 HG2 0.13 0.01 0.18 -0.04 1.46 1.74 2h3kA12 LYS 34 HG3 0.25 0.02 0.10 -0.04 1.46 1.79 2h3kA12 LYS 34 HD2 0.13 0.01 0.06 -0.04 1.69 1.85 2h3kA12 LYS 34 HD3 0.12 -0.00 0.09 -0.04 1.68 1.85 2h3kA12 LYS 34 HE2 0.05 -0.00 0.04 -0.04 2.99 3.04 2h3kA12 LYS 34 HE3 0.06 -0.00 0.07 -0.04 2.99 3.08 2h3kA12 ASN 35 H 0.07 0.11 -0.69 -0.55 8.53 7.47 2h3kA12 ASN 35 HA 0.06 0.18 0.51 -0.75 4.76 4.75 2h3kA12 ASN 35 HB2 0.05 -0.12 -0.17 -0.04 2.88 2.60 2h3kA12 ASN 35 HB3 0.04 0.03 0.12 -0.04 2.79 2.94 2h3kA12 ASN 35 HD21 0.05 -0.14 -0.19 -0.04 7.03 6.71 2h3kA12 ASN 35 HD22 0.05 0.01 -0.03 -0.04 7.74 7.73 2h3kA12 ASN 36 H 0.07 0.20 0.01 -0.55 8.53 8.26 2h3kA12 ASN 36 HA 0.05 0.06 0.28 -0.75 4.76 4.39 2h3kA12 ASN 36 HB2 0.05 -0.06 -0.45 -0.04 2.88 2.38 2h3kA12 ASN 36 HB3 0.04 0.07 0.13 -0.04 2.79 2.99 2h3kA12 ASN 36 HD21 0.04 -0.01 -0.05 -0.04 7.03 6.98 2h3kA12 ASN 36 HD22 0.04 0.01 -0.00 -0.04 7.74 7.74 2h3kA12 GLU 37 H 0.05 -0.18 -0.58 -0.55 8.60 7.34 2h3kA12 GLU 37 HA 0.05 0.13 0.62 -0.75 4.29 4.34 2h3kA12 GLU 37 HB2 0.05 -0.18 0.09 -0.04 2.09 2.01 2h3kA12 GLU 37 HB3 0.06 0.06 -0.02 -0.04 1.99 2.04 2h3kA12 GLU 37 HG2 0.04 0.35 -0.18 -0.04 2.34 2.51 2h3kA12 GLU 37 HG3 0.05 -0.09 -0.05 -0.04 2.34 2.20 2h3kA12 THR 38 H 0.07 0.17 0.22 -0.55 8.28 8.19 2h3kA12 THR 38 HA 0.09 0.38 0.75 -0.75 4.39 4.86 2h3kA12 THR 38 HB 0.10 -0.06 0.13 -0.04 4.32 4.45 2h3kA12 THR 38 HG23 0.08 -0.00 -0.05 -0.04 1.22 1.21 2h3kA12 GLN 39 H 0.14 0.28 0.19 -0.55 8.47 8.52 2h3kA12 GLN 39 HA 0.15 0.08 0.84 -0.75 4.36 4.68 2h3kA12 GLN 39 HB2 0.12 -0.01 0.16 -0.04 2.15 2.39 2h3kA12 GLN 39 HB3 0.16 0.01 0.22 -0.04 2.02 2.37 2h3kA12 GLN 39 HG2 -0.03 -0.08 0.06 -0.04 2.40 2.31 2h3kA12 GLN 39 HG3 0.03 0.17 0.14 -0.04 2.39 2.69 2h3kA12 GLN 39 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.87 2h3kA12 GLN 39 HE22 0.05 -0.03 -0.08 -0.04 7.69 7.59 2h3kA12 TYR 40 H 0.35 0.13 0.10 -0.55 8.29 8.31 2h3kA12 TYR 40 HA 0.17 0.24 0.83 -0.75 4.56 5.04 2h3kA12 TYR 40 HB2 0.08 0.04 0.02 -0.04 3.06 3.16 2h3kA12 TYR 40 HB3 0.10 -0.04 -0.08 -0.04 2.98 2.92 2h3kA12 TYR 40 HD2 0.11 0.00 -0.00 -0.04 7.15 7.22 2h3kA12 TYR 40 HE2 0.06 0.00 -0.03 -0.04 6.85 6.84 2h3kA12 TYR 41 H -0.04 -0.06 0.15 -0.55 8.29 7.79 2h3kA12 TYR 41 HA -0.65 0.16 0.63 -0.75 4.56 3.95 2h3kA12 TYR 41 HB2 -0.56 -0.01 0.10 -0.04 3.06 2.56 2h3kA12 TYR 41 HB3 -0.19 -0.04 0.15 -0.04 2.98 2.86 2h3kA12 TYR 41 HD2 -0.23 0.01 0.03 -0.04 7.15 6.92 2h3kA12 TYR 41 HE2 -0.11 -0.00 0.00 -0.04 6.85 6.70 2h3kA12 HIS 42 H -0.02 -0.00 -0.01 -0.55 8.41 7.84 2h3kA12 HIS 42 HA -1.09 0.22 0.85 -0.75 4.63 3.85 2h3kA12 HIS 42 HB2 -0.34 -0.09 -0.09 -0.04 3.26 2.70 2h3kA12 HIS 42 HB3 -0.33 -0.02 -0.01 -0.04 3.20 2.80 2h3kA12 HIS 42 HD2 -0.74 0.14 0.07 -0.04 6.97 6.40 2h3kA12 HIS 42 HE1 -0.18 -0.03 -0.01 -0.04 7.75 7.49 2h3kA12 PHE 43 H -1.72 0.24 0.08 -0.55 8.34 6.38 2h3kA12 PHE 43 HA -0.31 0.13 0.79 -0.75 4.62 4.47 2h3kA12 PHE 43 HB2 -0.03 0.09 -0.10 -0.04 3.15 3.07 2h3kA12 PHE 43 HB3 -0.02 0.05 -0.07 -0.04 3.06 2.98 2h3kA12 PHE 43 HD2 -0.06 0.06 -0.50 -0.04 7.28 6.73 2h3kA12 PHE 43 HE2 -0.09 0.15 -0.23 -0.04 7.38 7.18 2h3kA12 PHE 43 HZ -0.07 -0.01 -0.04 -0.04 7.32 7.16 2h3kA12 PHE 44 H 0.14 0.07 0.07 -0.55 8.34 8.07 2h3kA12 PHE 44 HA -0.04 0.16 0.69 -0.75 4.62 4.68 2h3kA12 PHE 44 HB2 0.16 -0.08 0.18 -0.04 3.15 3.37 2h3kA12 PHE 44 HB3 0.01 -0.01 0.03 -0.04 3.06 3.06 2h3kA12 PHE 44 HD2 0.11 0.02 -0.02 -0.04 7.28 7.35 2h3kA12 PHE 44 HE2 0.10 0.01 -0.07 -0.04 7.38 7.38 2h3kA12 PHE 44 HZ -0.06 0.01 -0.07 -0.04 7.32 7.16 2h3kA12 SER 45 H 0.40 0.01 0.05 -0.55 8.46 8.38 2h3kA12 SER 45 HA 0.19 0.28 0.90 -0.75 4.49 5.10 2h3kA12 SER 45 HB2 0.50 0.09 0.16 -0.04 3.95 4.66 2h3kA12 SER 45 HB3 0.33 -0.37 0.28 -0.04 3.93 4.12 2h3kA12 ILE 46 H 0.12 -0.18 0.21 -0.55 8.25 7.85 2h3kA12 ILE 46 HA -0.00 0.14 0.13 -0.75 4.18 3.69 2h3kA12 ILE 46 HB 0.05 0.23 -0.13 -0.04 1.89 1.99 2h3kA12 ILE 46 HG12 -0.24 0.00 -0.01 -0.04 1.49 1.20 2h3kA12 ILE 46 HG13 -0.09 0.09 0.12 -0.04 1.21 1.30 2h3kA12 ILE 46 HG23 -0.09 -0.02 0.07 -0.04 0.93 0.86 2h3kA12 ILE 46 HD13 0.11 -0.08 -0.21 -0.04 0.88 0.66 2h3kA12 LYS 47 H 0.07 0.08 0.10 -0.55 8.42 8.12 2h3kA12 LYS 47 HA 0.01 0.18 0.60 -0.75 4.32 4.36 2h3kA12 LYS 47 HB2 0.09 0.10 -0.29 -0.04 1.87 1.73 2h3kA12 LYS 47 HB3 0.07 -0.13 -0.04 -0.04 1.79 1.65 2h3kA12 LYS 47 HG2 0.04 -0.03 -0.17 -0.04 1.46 1.27 2h3kA12 LYS 47 HG3 0.03 0.02 -0.07 -0.04 1.46 1.40 2h3kA12 LYS 47 HD2 0.05 -0.01 -0.05 -0.04 1.69 1.64 2h3kA12 LYS 47 HD3 0.08 0.04 -0.02 -0.04 1.68 1.73 2h3kA12 LYS 47 HE2 0.16 -0.00 -0.11 -0.04 2.99 2.99 2h3kA12 LYS 47 HE3 0.04 -0.04 -0.08 -0.04 2.99 2.87 2h3kA12 ASP 48 H 0.10 -0.02 0.15 -0.55 8.40 8.08 2h3kA12 ASP 48 HA 0.04 0.20 0.79 -0.75 4.63 4.91 2h3kA12 ASP 48 HB2 0.09 -0.11 0.10 -0.04 2.71 2.74 2h3kA12 ASP 48 HB3 0.08 0.19 0.05 -0.04 2.70 2.98 2h3kA12 PRO 49 HA 0.09 -0.02 0.50 -0.51 4.44 4.49 2h3kA12 PRO 49 HB2 0.00 0.19 -0.26 -0.04 2.28 2.18 2h3kA12 PRO 49 HB3 -0.12 -0.06 0.01 -0.04 2.02 1.82 2h3kA12 PRO 49 HG2 0.01 0.05 0.00 -0.04 2.03 2.06 2h3kA12 PRO 49 HG3 -0.03 0.02 0.01 -0.04 2.03 1.99 2h3kA12 PRO 49 HD2 0.03 0.08 0.20 -0.04 3.68 3.96 2h3kA12 PRO 49 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 2h3kA12 ALA 50 H 0.53 0.03 0.31 -0.55 8.40 8.72 2h3kA12 ALA 50 HA 0.18 0.12 0.50 -0.75 4.34 4.39 2h3kA12 ALA 50 HB3 0.34 -0.02 -0.01 -0.04 1.41 1.68 2h3kA12 ASP 51 H 0.04 0.59 0.40 -0.55 8.40 8.89 2h3kA12 ASP 51 HA -0.14 0.31 1.12 -0.75 4.63 5.16 2h3kA12 ASP 51 HB2 0.05 0.04 0.19 -0.04 2.71 2.96 2h3kA12 ASP 51 HB3 -0.15 -0.02 0.07 -0.04 2.70 2.56 2h3kA12 VAL 52 H -0.32 0.32 0.12 -0.55 8.24 7.80 2h3kA12 VAL 52 HA -0.33 0.18 0.52 -0.75 4.13 3.74 2h3kA12 VAL 52 HB -0.55 -0.02 0.04 -0.04 2.12 1.54 2h3kA12 VAL 52 HG13 -1.13 -0.04 -0.30 -0.04 0.97 -0.54 2h3kA12 VAL 52 HG23 -0.36 0.02 -0.19 -0.04 0.95 0.37 2h3kA12 TYR 53 H -0.12 0.66 0.12 -0.55 8.29 8.40 2h3kA12 TYR 53 HA -0.17 0.19 0.65 -0.75 4.56 4.47 2h3kA12 TYR 53 HB2 -0.12 0.05 0.22 -0.04 3.06 3.17 2h3kA12 TYR 53 HB3 -0.07 0.01 0.01 -0.04 2.98 2.89 2h3kA12 TYR 53 HD2 -0.08 0.20 -0.07 -0.04 7.15 7.15 2h3kA12 TYR 53 HE2 -0.04 -0.00 -0.08 -0.04 6.85 6.68 2h3kA12 TYR 54 H -0.27 0.23 -0.19 -0.55 8.29 7.51 2h3kA12 TYR 54 HA 0.00 -0.10 0.31 -0.75 4.56 4.02 2h3kA12 TYR 54 HB2 -0.02 0.03 0.08 -0.04 3.06 3.11 2h3kA12 TYR 54 HB3 -0.00 -0.05 -0.03 -0.04 2.98 2.86 2h3kA12 TYR 54 HD2 -0.03 -0.03 -0.10 -0.04 7.15 6.95 2h3kA12 TYR 54 HE2 -0.06 -0.01 -0.26 -0.04 6.85 6.48 2h3kA12 THR 55 H 0.14 0.18 0.01 -0.55 8.28 8.05 2h3kA12 THR 55 HA 0.07 0.23 0.80 -0.75 4.39 4.74 2h3kA12 THR 55 HB 0.04 -0.10 0.11 -0.04 4.32 4.32 2h3kA12 THR 55 HG23 0.06 0.05 -0.21 -0.04 1.22 1.07 2h3kA12 LYS 56 H 0.04 0.18 0.10 -0.55 8.42 8.18 2h3kA12 LYS 56 HA 0.03 0.12 0.28 -0.75 4.32 3.99 2h3kA12 LYS 56 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 2h3kA12 LYS 56 HB3 0.02 0.02 0.12 -0.04 1.79 1.90 2h3kA12 LYS 56 HG2 0.02 -0.12 0.07 -0.04 1.46 1.40 2h3kA12 LYS 56 HG3 0.02 0.06 -0.26 -0.04 1.46 1.23 2h3kA12 LYS 56 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2h3kA12 LYS 56 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2h3kA12 LYS 56 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2h3kA12 LYS 56 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2h3kA12 LYS 57 H 0.04 -0.07 -0.58 -0.55 8.42 7.25 2h3kA12 LYS 57 HA 0.03 0.13 0.57 -0.75 4.32 4.28 2h3kA12 LYS 57 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 2h3kA12 LYS 57 HB3 0.03 0.04 0.06 -0.04 1.79 1.88 2h3kA12 LYS 57 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 2h3kA12 LYS 57 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.39 2h3kA12 LYS 57 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 2h3kA12 LYS 57 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2h3kA12 LYS 57 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.95 2h3kA12 LYS 57 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2h3kA12 LYS 58 H 0.05 0.16 0.08 -0.55 8.42 8.15 2h3kA12 LYS 58 HA 0.07 0.11 0.66 -0.75 4.32 4.40 2h3kA12 LYS 58 HB2 0.04 0.07 -0.30 -0.04 1.87 1.64 2h3kA12 LYS 58 HB3 0.04 0.04 -0.03 -0.04 1.79 1.80 2h3kA12 LYS 58 HG2 0.05 -0.03 -0.05 -0.04 1.46 1.39 2h3kA12 LYS 58 HG3 0.06 -0.05 0.03 -0.04 1.46 1.46 2h3kA12 LYS 58 HD2 0.05 0.20 0.11 -0.04 1.69 2.01 2h3kA12 LYS 58 HD3 0.05 -0.05 0.02 -0.04 1.68 1.66 2h3kA12 LYS 58 HE2 0.06 0.10 0.02 -0.04 2.99 3.13 2h3kA12 LYS 58 HE3 0.07 -0.03 0.17 -0.04 2.99 3.16 2h3kA12 ALA 59 H 0.12 0.09 0.10 -0.55 8.40 8.16 2h3kA12 ALA 59 HA 0.21 -0.01 0.24 -0.75 4.34 4.02 2h3kA12 ALA 59 HB3 0.22 0.02 -0.06 -0.04 1.41 1.55 2h3kA12 GLU 60 H -0.11 0.05 -0.18 -0.55 8.60 7.81 2h3kA12 GLU 60 HA -0.08 0.23 0.77 -0.75 4.29 4.46 2h3kA12 GLU 60 HB2 0.05 0.18 0.20 -0.04 2.09 2.47 2h3kA12 GLU 60 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 2h3kA12 GLU 60 HG2 -0.02 -0.02 -0.13 -0.04 2.34 2.14 2h3kA12 GLU 60 HG3 0.01 0.12 -0.34 -0.04 2.34 2.08 2h3kA12 VAL 61 H -0.34 0.48 0.11 -0.55 8.24 7.95 2h3kA12 VAL 61 HA -0.27 0.06 0.44 -0.75 4.13 3.60 2h3kA12 VAL 61 HB -1.12 0.07 0.09 -0.04 2.12 1.11 2h3kA12 VAL 61 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.69 2h3kA12 VAL 61 HG23 -0.44 -0.03 -0.12 -0.04 0.95 0.33 2h3kA12 GLU 62 H -0.07 0.25 0.25 -0.55 8.60 8.49 2h3kA12 GLU 62 HA -0.03 0.25 1.21 -0.75 4.29 4.97 2h3kA12 GLU 62 HB2 0.10 0.02 -0.16 -0.04 2.09 2.01 2h3kA12 GLU 62 HB3 0.19 -0.00 0.23 -0.04 1.99 2.37 2h3kA12 GLU 62 HG2 0.11 0.12 -0.10 -0.04 2.34 2.43 2h3kA12 GLU 62 HG3 0.03 -0.07 -0.16 -0.04 2.34 2.10 2h3kA12 LEU 63 H 0.07 0.51 0.31 -0.55 8.37 8.72 2h3kA12 LEU 63 HA 0.04 0.15 0.87 -0.75 4.35 4.65 2h3kA12 LEU 63 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 2h3kA12 LEU 63 HB3 -0.18 0.05 0.03 -0.04 1.64 1.49 2h3kA12 LEU 63 HG -0.01 0.03 -0.08 -0.04 1.64 1.53 2h3kA12 LEU 63 HD13 0.22 -0.00 -0.17 -0.04 0.93 0.94 2h3kA12 LEU 63 HD23 -0.59 0.00 -0.04 -0.04 0.89 0.23 2h3kA12 ASP 64 H -0.02 0.12 0.20 -0.55 8.40 8.15 2h3kA12 ASP 64 HA -0.16 0.26 0.98 -0.75 4.63 4.96 2h3kA12 ASP 64 HB2 0.03 -0.19 0.05 -0.04 2.71 2.56 2h3kA12 ASP 64 HB3 0.07 0.08 0.07 -0.04 2.70 2.88 2h3kA12 ILE 65 H -0.46 0.42 0.26 -0.55 8.25 7.93 2h3kA12 ILE 65 HA -0.03 -0.23 0.80 -0.75 4.18 3.96 2h3kA12 ILE 65 HB -0.29 0.31 0.03 -0.04 1.89 1.90 2h3kA12 ILE 65 HG12 -1.00 -0.05 -0.14 -0.04 1.49 0.26 2h3kA12 ILE 65 HG13 -0.33 0.11 0.10 -0.04 1.21 1.05 2h3kA12 ILE 65 HG23 -0.05 -0.07 -0.28 -0.04 0.93 0.49 2h3kA12 ILE 65 HD13 -0.41 0.02 -0.44 -0.04 0.88 0.01 2h3kA12 ASN 66 H 0.10 -0.04 0.19 -0.55 8.53 8.23 2h3kA12 ASN 66 HA -0.50 0.36 0.99 -0.75 4.76 4.86 2h3kA12 ASN 66 HB2 0.10 0.02 0.03 -0.04 2.88 2.99 2h3kA12 ASN 66 HB3 0.01 -0.09 0.18 -0.04 2.79 2.85 2h3kA12 ASN 66 HD21 -0.03 -0.06 -0.02 -0.04 7.03 6.88 2h3kA12 ASN 66 HD22 -0.09 0.04 -0.01 -0.04 7.74 7.64 2h3kA12 THR 67 H 0.11 0.00 0.09 -0.55 8.28 7.93 2h3kA12 THR 67 HA -0.01 0.23 0.52 -0.75 4.39 4.38 2h3kA12 THR 67 HB -0.08 -0.01 0.13 -0.04 4.32 4.33 2h3kA12 THR 67 HG23 -0.01 0.05 0.01 -0.04 1.22 1.23 2h3kA12 ALA 68 H 0.08 0.70 -0.47 -0.55 8.40 8.17 2h3kA12 ALA 68 HA 0.34 0.01 0.23 -0.75 4.34 4.17 2h3kA12 ALA 68 HB3 0.25 0.03 -0.08 -0.04 1.41 1.57 2h3kA12 SER 69 H 0.08 0.08 -0.48 -0.55 8.46 7.60 2h3kA12 SER 69 HA 0.05 0.14 0.45 -0.75 4.49 4.38 2h3kA12 SER 69 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 2h3kA12 SER 69 HB3 0.05 0.02 0.04 -0.04 3.93 3.99 2h3kA12 THR 70 H -0.00 0.39 -0.43 -0.55 8.28 7.69 2h3kA12 THR 70 HA -0.11 0.23 0.73 -0.75 4.39 4.49 2h3kA12 THR 70 HB -0.31 -0.12 -0.05 -0.04 4.32 3.80 2h3kA12 THR 70 HG23 -0.10 -0.02 -0.16 -0.04 1.22 0.90 2h3kA12 TRP 71 H 0.13 0.19 -0.21 -0.55 7.97 7.53 2h3kA12 TRP 71 HA -0.06 -0.04 0.47 -0.75 4.62 4.24 2h3kA12 TRP 71 HB2 -0.06 0.12 0.05 -0.04 3.23 3.30 2h3kA12 TRP 71 HB3 -0.08 0.00 -0.13 -0.04 3.23 2.99 2h3kA12 TRP 71 HD1 -0.07 0.07 -0.38 -0.04 7.22 6.79 2h3kA12 TRP 71 HE1 -0.09 -0.18 -0.10 -0.04 10.20 9.79 2h3kA12 TRP 71 HE3 -0.16 0.04 -0.05 -0.04 7.59 7.39 2h3kA12 TRP 71 HZ2 -0.13 -0.09 -0.05 -0.04 7.44 7.13 2h3kA12 TRP 71 HZ3 -0.41 -0.04 -0.12 -0.04 7.13 6.51 2h3kA12 TRP 71 HH2 -0.48 0.00 -0.09 -0.04 7.19 6.58 2h3kA12 LYS 72 H 0.17 0.14 0.17 -0.55 8.42 8.34 2h3kA12 LYS 72 HA 0.08 0.13 0.78 -0.75 4.32 4.55 2h3kA12 LYS 72 HB2 0.02 0.05 0.14 -0.04 1.87 2.05 2h3kA12 LYS 72 HB3 0.07 0.01 0.39 -0.04 1.79 2.22 2h3kA12 LYS 72 HG2 0.03 -0.00 0.02 -0.04 1.46 1.47 2h3kA12 LYS 72 HG3 0.05 -0.02 -0.18 -0.04 1.46 1.27 2h3kA12 LYS 72 HD2 0.02 0.05 0.03 -0.04 1.69 1.76 2h3kA12 LYS 72 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2h3kA12 LYS 72 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 2h3kA12 LYS 72 HE3 0.03 -0.12 0.05 -0.04 2.99 2.91 2h3kA12 LYS 73 H 0.15 0.05 0.26 -0.55 8.42 8.32 2h3kA12 LYS 73 HA 0.11 0.21 0.99 -0.75 4.32 4.88 2h3kA12 LYS 73 HB2 0.10 -0.09 0.10 -0.04 1.87 1.95 2h3kA12 LYS 73 HB3 0.09 0.04 0.12 -0.04 1.79 2.01 2h3kA12 LYS 73 HG2 0.05 0.19 0.03 -0.04 1.46 1.69 2h3kA12 LYS 73 HG3 0.06 -0.08 -0.20 -0.04 1.46 1.19 2h3kA12 LYS 73 HD2 0.04 0.01 -0.03 -0.04 1.69 1.68 2h3kA12 LYS 73 HD3 0.03 0.06 -0.04 -0.04 1.68 1.68 2h3kA12 LYS 73 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 2h3kA12 LYS 73 HE3 0.05 -0.07 -0.04 -0.04 2.99 2.90 2h3kA12 PHE 74 H 0.13 0.26 0.16 -0.55 8.34 8.34 2h3kA12 PHE 74 HA -0.01 0.18 0.62 -0.75 4.62 4.66 2h3kA12 PHE 74 HB2 -0.08 0.14 -0.14 -0.04 3.15 3.02 2h3kA12 PHE 74 HB3 -0.07 -0.02 -0.13 -0.04 3.06 2.80 2h3kA12 PHE 74 HD2 -0.12 0.00 -0.06 -0.04 7.28 7.06 2h3kA12 PHE 74 HE2 -0.14 -0.01 -0.17 -0.04 7.38 7.02 2h3kA12 PHE 74 HZ -0.21 0.01 -0.18 -0.04 7.32 6.90 2h3kA12 GLU 75 H 0.12 0.26 0.31 -0.55 8.60 8.75 2h3kA12 GLU 75 HA -0.43 0.17 0.80 -0.75 4.29 4.08 2h3kA12 GLU 75 HB2 -0.02 -0.03 0.00 -0.04 2.09 2.01 2h3kA12 GLU 75 HB3 -0.06 0.00 -0.05 -0.04 1.99 1.85 2h3kA12 GLU 75 HG2 -0.09 0.03 0.02 -0.04 2.34 2.25 2h3kA12 GLU 75 HG3 -0.12 0.30 0.05 -0.04 2.34 2.53 2h3kA12 VAL 76 H -0.39 0.36 0.18 -0.55 8.24 7.85 2h3kA12 VAL 76 HA -0.15 0.41 1.09 -0.75 4.13 4.72 2h3kA12 VAL 76 HB -0.54 0.08 0.13 -0.04 2.12 1.76 2h3kA12 VAL 76 HG13 -0.55 -0.01 -0.22 -0.04 0.97 0.15 2h3kA12 VAL 76 HG23 -0.49 0.00 -0.23 -0.04 0.95 0.19 2h3kA12 TYR 77 H -0.01 0.71 0.31 -0.55 8.29 8.74 2h3kA12 TYR 77 HA -0.08 0.29 1.11 -0.75 4.56 5.13 2h3kA12 TYR 77 HB2 -0.04 -0.04 -0.49 -0.04 3.06 2.45 2h3kA12 TYR 77 HB3 -0.06 -0.00 -0.19 -0.04 2.98 2.69 2h3kA12 TYR 77 HD2 -0.01 -0.04 -0.30 -0.04 7.15 6.76 2h3kA12 TYR 77 HE2 0.02 0.13 -0.35 -0.04 6.85 6.61 2h3kA12 GLU 78 H -0.02 0.46 0.28 -0.55 8.60 8.77 2h3kA12 GLU 78 HA -0.40 0.12 1.00 -0.75 4.29 4.27 2h3kA12 GLU 78 HB2 -0.10 0.16 0.18 -0.04 2.09 2.29 2h3kA12 GLU 78 HB3 -0.05 0.02 0.18 -0.04 1.99 2.10 2h3kA12 GLU 78 HG2 -0.00 -0.07 -0.18 -0.04 2.34 2.04 2h3kA12 GLU 78 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.20 2h3kA12 ASN 79 H -0.15 0.19 0.10 -0.55 8.53 8.13 2h3kA12 ASN 79 HA 0.04 0.04 0.40 -0.75 4.76 4.48 2h3kA12 ASN 79 HB2 0.02 -0.02 -0.60 -0.04 2.88 2.24 2h3kA12 ASN 79 HB3 0.06 0.00 0.23 -0.04 2.79 3.03 2h3kA12 ASN 79 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 2h3kA12 ASN 79 HD22 0.03 0.00 -0.01 -0.04 7.74 7.72 2h3kA12 ASN 80 H 0.14 0.55 0.35 -0.55 8.53 9.02 2h3kA12 ASN 80 HA 0.18 0.06 0.32 -0.75 4.76 4.57 2h3kA12 ASN 80 HB2 0.07 -0.04 -0.54 -0.04 2.88 2.34 2h3kA12 ASN 80 HB3 0.05 -0.01 0.09 -0.04 2.79 2.88 2h3kA12 ASN 80 HD21 0.10 0.36 0.27 -0.04 7.03 7.71 2h3kA12 ASN 80 HD22 -0.01 -0.07 0.05 -0.04 7.74 7.67 2h3kA12 GLN 81 H 0.27 0.24 0.03 -0.55 8.47 8.46 2h3kA12 GLN 81 HA 0.05 0.17 0.83 -0.75 4.36 4.65 2h3kA12 GLN 81 HB2 0.05 0.07 -0.07 -0.04 2.15 2.16 2h3kA12 GLN 81 HB3 0.07 -0.02 0.17 -0.04 2.02 2.20 2h3kA12 GLN 81 HG2 0.04 -0.03 -0.32 -0.04 2.40 2.05 2h3kA12 GLN 81 HG3 0.03 0.07 -0.06 -0.04 2.39 2.38 2h3kA12 GLN 81 HE21 0.04 -0.03 0.04 -0.04 6.97 6.97 2h3kA12 GLN 81 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.67 2h3kA12 LYS 82 H 0.02 0.17 0.06 -0.55 8.42 8.12 2h3kA12 LYS 82 HA 0.10 0.01 0.48 -0.75 4.32 4.15 2h3kA12 LYS 82 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 2h3kA12 LYS 82 HB3 -0.03 0.07 -0.06 -0.04 1.79 1.72 2h3kA12 LYS 82 HG2 -0.01 -0.09 -0.14 -0.04 1.46 1.19 2h3kA12 LYS 82 HG3 -0.07 0.02 -0.06 -0.04 1.46 1.31 2h3kA12 LYS 82 HD2 -0.04 0.02 -0.12 -0.04 1.69 1.50 2h3kA12 LYS 82 HD3 0.04 -0.00 -0.41 -0.04 1.68 1.27 2h3kA12 LYS 82 HE2 0.04 0.02 -0.18 -0.04 2.99 2.83 2h3kA12 LYS 82 HE3 -0.06 -0.01 -0.15 -0.04 2.99 2.73 2h3kA12 LEU 83 H -0.04 0.72 0.59 -0.55 8.37 9.09 2h3kA12 LEU 83 HA -0.00 0.10 0.66 -0.75 4.35 4.34 2h3kA12 LEU 83 HB2 -0.10 0.04 0.23 -0.04 1.64 1.77 2h3kA12 LEU 83 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 2h3kA12 LEU 83 HG 0.01 0.04 0.08 -0.04 1.64 1.72 2h3kA12 LEU 83 HD13 0.06 0.00 0.04 -0.04 0.93 1.00 2h3kA12 LEU 83 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 2h3kA12 PRO 84 HA -0.07 0.06 0.51 -0.51 4.44 4.43 2h3kA12 PRO 84 HB2 -0.01 -0.00 0.04 -0.04 2.28 2.27 2h3kA12 PRO 84 HB3 -0.02 0.09 0.13 -0.04 2.02 2.17 2h3kA12 PRO 84 HG2 0.02 -0.01 0.20 -0.04 2.03 2.20 2h3kA12 PRO 84 HG3 0.00 0.04 0.14 -0.04 2.03 2.17 2h3kA12 PRO 84 HD2 0.02 0.04 0.27 -0.04 3.68 3.97 2h3kA12 PRO 84 HD3 -0.00 0.23 0.30 -0.04 3.65 4.13 2h3kA12 VAL 85 H -0.16 0.15 0.22 -0.55 8.24 7.90 2h3kA12 VAL 85 HA 0.10 0.25 0.80 -0.75 4.13 4.53 2h3kA12 VAL 85 HB -0.32 -0.04 0.14 -0.04 2.12 1.86 2h3kA12 VAL 85 HG13 0.32 0.03 -0.13 -0.04 0.97 1.15 2h3kA12 VAL 85 HG23 -0.42 -0.02 -0.12 -0.04 0.95 0.34 2h3kA12 ARG 86 H 0.07 0.36 0.28 -0.55 8.46 8.61 2h3kA12 ARG 86 HA 0.02 0.09 0.62 -0.75 4.34 4.31 2h3kA12 ARG 86 HB2 0.01 -0.01 0.11 -0.04 1.90 1.98 2h3kA12 ARG 86 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 2h3kA12 ARG 86 HG2 0.04 -0.06 -0.06 -0.04 1.67 1.54 2h3kA12 ARG 86 HG3 0.01 0.03 -0.13 -0.04 1.67 1.53 2h3kA12 ARG 86 HD2 0.04 0.07 0.14 -0.04 3.22 3.43 2h3kA12 ARG 86 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 2h3kA12 LEU 87 H 0.02 0.13 0.14 -0.55 8.37 8.11 2h3kA12 LEU 87 HA 0.05 0.24 0.99 -0.75 4.35 4.88 2h3kA12 LEU 87 HB2 0.02 -0.07 -0.01 -0.04 1.64 1.54 2h3kA12 LEU 87 HB3 0.03 0.02 -0.08 -0.04 1.64 1.57 2h3kA12 LEU 87 HG 0.04 0.21 0.09 -0.04 1.64 1.94 2h3kA12 LEU 87 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.66 2h3kA12 LEU 87 HD23 0.10 -0.02 -0.19 -0.04 0.89 0.73 2h3kA12 VAL 88 H 0.05 0.38 0.05 -0.55 8.24 8.17 2h3kA12 VAL 88 HA -0.02 0.14 0.64 -0.75 4.13 4.14 2h3kA12 VAL 88 HB -0.03 -0.05 0.01 -0.04 2.12 2.01 2h3kA12 VAL 88 HG13 -0.21 0.00 -0.15 -0.04 0.97 0.56 2h3kA12 VAL 88 HG23 -0.09 0.01 -0.19 -0.04 0.95 0.65 2h3kA12 SER 89 H 0.08 0.13 0.21 -0.55 8.46 8.33 2h3kA12 SER 89 HA 0.08 0.21 0.69 -0.75 4.49 4.71 2h3kA12 SER 89 HB2 0.00 0.08 -0.08 -0.04 3.95 3.92 2h3kA12 SER 89 HB3 -0.19 -0.09 -0.11 -0.04 3.93 3.50 2h3kA12 TYR 90 H 0.19 0.56 0.15 -0.55 8.29 8.65 2h3kA12 TYR 90 HA 0.12 0.28 1.08 -0.75 4.56 5.29 2h3kA12 TYR 90 HB2 0.03 -0.10 0.03 -0.04 3.06 2.98 2h3kA12 TYR 90 HB3 0.04 -0.02 -0.02 -0.04 2.98 2.95 2h3kA12 TYR 90 HD2 0.02 -0.11 -0.13 -0.04 7.15 6.88 2h3kA12 TYR 90 HE2 0.02 -0.20 -0.13 -0.04 6.85 6.50 2h3kA12 SER 91 H -0.26 0.60 0.34 -0.55 8.46 8.59 2h3kA12 SER 91 HA -0.16 0.03 0.60 -0.75 4.49 4.20 2h3kA12 SER 91 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 2h3kA12 SER 91 HB3 -0.13 -0.05 -0.17 -0.04 3.93 3.54 2h3kA12 PRO 92 HA 0.06 0.16 0.42 -0.51 4.44 4.57 2h3kA12 PRO 92 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 2h3kA12 PRO 92 HB3 0.05 0.10 0.15 -0.04 2.02 2.28 2h3kA12 PRO 92 HG2 -0.02 -0.05 0.08 -0.04 2.03 2.00 2h3kA12 PRO 92 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 2h3kA12 PRO 92 HD2 -0.07 0.08 0.25 -0.04 3.68 3.90 2h3kA12 PRO 92 HD3 -0.05 0.19 0.27 -0.04 3.65 4.02 2h3kA12 VAL 93 H 0.11 0.16 0.15 -0.55 8.24 8.11 2h3kA12 VAL 93 HA 0.08 0.03 0.36 -0.75 4.13 3.84 2h3kA12 VAL 93 HB 0.05 -0.02 0.15 -0.04 2.12 2.26 2h3kA12 VAL 93 HG13 0.02 0.00 -0.14 -0.04 0.97 0.82 2h3kA12 VAL 93 HG23 0.08 0.01 0.08 -0.04 0.95 1.08 2h3kA12 PRO 94 HA 0.00 0.06 0.36 -0.51 4.44 4.35 2h3kA12 PRO 94 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 2h3kA12 PRO 94 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2h3kA12 PRO 94 HG2 0.00 0.02 -0.04 -0.04 2.03 1.97 2h3kA12 PRO 94 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 2h3kA12 PRO 94 HD2 0.02 -0.10 -0.32 -0.04 3.68 3.24 2h3kA12 PRO 94 HD3 0.02 0.12 0.05 -0.04 3.65 3.80 2h3kA12 GLU 95 H -0.03 0.27 -0.30 -0.55 8.60 8.00 2h3kA12 GLU 95 HA 0.05 0.08 0.60 -0.75 4.29 4.26 2h3kA12 GLU 95 HB2 -0.06 0.01 0.05 -0.04 2.09 2.05 2h3kA12 GLU 95 HB3 0.06 -0.03 -0.06 -0.04 1.99 1.91 2h3kA12 GLU 95 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 2h3kA12 GLU 95 HG3 0.04 0.03 -0.00 -0.04 2.34 2.36 2h3kA12 ASP 96 H -0.09 0.67 -0.20 -0.55 8.40 8.24 2h3kA12 ASP 96 HA -0.07 -0.13 0.27 -0.75 4.63 3.94 2h3kA12 ASP 96 HB2 -0.07 0.17 -0.34 -0.04 2.71 2.42 2h3kA12 ASP 96 HB3 -0.21 0.03 0.23 -0.04 2.70 2.71 2h3kA12 HIS 97 H -0.29 0.23 -0.01 -0.55 8.41 7.79 2h3kA12 HIS 97 HA -0.12 0.22 0.91 -0.75 4.63 4.89 2h3kA12 HIS 97 HB2 -0.13 -0.14 -0.18 -0.04 3.26 2.77 2h3kA12 HIS 97 HB3 -0.15 -0.07 0.04 -0.04 3.20 2.98 2h3kA12 HIS 97 HD2 -0.03 0.00 -0.07 -0.04 6.97 6.83 2h3kA12 HIS 97 HE1 -0.00 -0.12 -0.03 -0.04 7.75 7.56 2h3kA12 ALA 98 H -0.08 0.35 0.20 -0.55 8.40 8.33 2h3kA12 ALA 98 HA 0.22 0.20 1.08 -0.75 4.34 5.08 2h3kA12 ALA 98 HB3 0.07 -0.01 -0.00 -0.04 1.41 1.43 2h3kA12 TYR 99 H 0.13 0.37 0.34 -0.55 8.29 8.58 2h3kA12 TYR 99 HA -0.06 0.22 1.09 -0.75 4.56 5.05 2h3kA12 TYR 99 HB2 -0.09 0.02 0.34 -0.04 3.06 3.28 2h3kA12 TYR 99 HB3 -0.14 0.03 0.09 -0.04 2.98 2.92 2h3kA12 TYR 99 HD2 -0.08 0.20 -0.08 -0.04 7.15 7.15 2h3kA12 TYR 99 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.63 2h3kA12 ILE 100 H 0.06 0.52 0.31 -0.55 8.25 8.59 2h3kA12 ILE 100 HA 0.08 0.24 0.99 -0.75 4.18 4.74 2h3kA12 ILE 100 HB 0.22 0.08 -0.03 -0.04 1.89 2.12 2h3kA12 ILE 100 HG12 -0.24 -0.04 -0.18 -0.04 1.49 1.00 2h3kA12 ILE 100 HG13 -0.03 0.03 0.06 -0.04 1.21 1.23 2h3kA12 ILE 100 HG23 -0.03 -0.02 -0.41 -0.04 0.93 0.43 2h3kA12 ILE 100 HD13 0.31 -0.03 -0.25 -0.04 0.88 0.86 2h3kA12 ARG 101 H 0.13 0.57 0.26 -0.55 8.46 8.86 2h3kA12 ARG 101 HA -0.04 0.06 0.81 -0.75 4.34 4.42 2h3kA12 ARG 101 HB2 -0.08 0.08 -0.12 -0.04 1.90 1.73 2h3kA12 ARG 101 HB3 -0.01 -0.05 -0.10 -0.04 1.80 1.60 2h3kA12 ARG 101 HG2 -0.00 -0.11 -0.35 -0.04 1.67 1.17 2h3kA12 ARG 101 HG3 0.02 -0.02 -0.08 -0.04 1.67 1.55 2h3kA12 ARG 101 HD2 -0.05 0.01 -0.21 -0.04 3.22 2.92 2h3kA12 ARG 101 HD3 -0.11 0.01 -0.18 -0.04 3.22 2.90 2h3kA12 PHE 102 H -0.74 0.51 0.29 -0.55 8.34 7.84 2h3kA12 PHE 102 HA 0.01 0.18 0.78 -0.75 4.62 4.83 2h3kA12 PHE 102 HB2 0.01 0.09 -0.02 -0.04 3.15 3.19 2h3kA12 PHE 102 HB3 -0.01 0.01 -0.21 -0.04 3.06 2.80 2h3kA12 PHE 102 HD2 0.09 0.12 -0.33 -0.04 7.28 7.12 2h3kA12 PHE 102 HE2 0.25 -0.02 -0.18 -0.04 7.38 7.39 2h3kA12 PHE 102 HZ 0.26 -0.02 -0.16 -0.04 7.32 7.35 2h3kA12 PRO 103 HA 0.03 0.42 0.58 -0.51 4.44 4.96 2h3kA12 PRO 103 HB2 0.07 -0.07 -0.01 -0.04 2.28 2.23 2h3kA12 PRO 103 HB3 0.05 0.06 0.09 -0.04 2.02 2.17 2h3kA12 PRO 103 HG2 0.10 -0.01 0.08 -0.04 2.03 2.16 2h3kA12 PRO 103 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 2h3kA12 PRO 103 HD2 0.19 0.12 0.22 -0.04 3.68 4.18 2h3kA12 PRO 103 HD3 0.10 0.17 0.23 -0.04 3.65 4.11 2h3kA12 VAL 104 H 0.05 0.24 0.04 -0.55 8.24 8.02 2h3kA12 VAL 104 HA 0.13 0.14 0.73 -0.75 4.13 4.38 2h3kA12 VAL 104 HB 0.04 0.03 0.08 -0.04 2.12 2.23 2h3kA12 VAL 104 HG13 0.36 0.08 -0.16 -0.04 0.97 1.21 2h3kA12 VAL 104 HG23 -0.07 -0.01 -0.07 -0.04 0.95 0.75 2h3kA12 SER 105 H 0.06 0.18 0.09 -0.55 8.46 8.24 2h3kA12 SER 105 HA 0.03 0.10 0.80 -0.75 4.49 4.67 2h3kA12 SER 105 HB2 0.05 0.02 0.09 -0.04 3.95 4.07 2h3kA12 SER 105 HB3 0.04 0.06 0.03 -0.04 3.93 4.01 2h3kA12 ASP 106 H 0.06 0.15 0.21 -0.55 8.40 8.28 2h3kA12 ASP 106 HA 0.16 0.05 0.33 -0.75 4.63 4.41 2h3kA12 ASP 106 HB2 0.04 -0.08 -0.57 -0.04 2.71 2.05 2h3kA12 ASP 106 HB3 0.02 0.06 0.20 -0.04 2.70 2.94 2h3kA12 GLY 107 H -0.41 0.09 -0.26 -0.55 8.43 7.30 2h3kA12 GLY 107 HA2 -1.04 0.16 -0.24 -0.51 4.01 2.38 2h3kA12 GLY 107 HA3 -1.48 0.03 0.18 -0.51 4.01 2.23 2h3kA12 THR 108 H -0.13 0.21 -0.65 -0.55 8.28 7.16 2h3kA12 THR 108 HA 0.03 -0.02 0.28 -0.75 4.39 3.93 2h3kA12 THR 108 HB 0.09 -0.06 0.02 -0.04 4.32 4.33 2h3kA12 THR 108 HG23 0.18 -0.03 -0.12 -0.04 1.22 1.21 2h3kA12 GLN 109 H 0.09 0.06 0.22 -0.55 8.47 8.29 2h3kA12 GLN 109 HA 0.42 0.20 0.86 -0.75 4.36 5.09 2h3kA12 GLN 109 HB2 0.08 0.15 -0.15 -0.04 2.15 2.18 2h3kA12 GLN 109 HB3 0.09 -0.03 -0.03 -0.04 2.02 2.01 2h3kA12 GLN 109 HG2 0.20 -0.04 0.01 -0.04 2.40 2.52 2h3kA12 GLN 109 HG3 0.15 0.01 -0.63 -0.04 2.39 1.87 2h3kA12 GLN 109 HE21 0.08 -0.07 -0.12 -0.04 6.97 6.82 2h3kA12 GLN 109 HE22 0.06 -0.02 -0.09 -0.04 7.69 7.60 2h3kA12 GLU 110 H 0.09 0.04 0.09 -0.55 8.60 8.27 2h3kA12 GLU 110 HA -0.04 0.23 0.81 -0.75 4.29 4.53 2h3kA12 GLU 110 HB2 0.01 -0.06 0.10 -0.04 2.09 2.10 2h3kA12 GLU 110 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.93 2h3kA12 GLU 110 HG2 0.04 0.29 -0.28 -0.04 2.34 2.35 2h3kA12 GLU 110 HG3 0.05 -0.11 -0.40 -0.04 2.34 1.84 2h3kA12 LEU 111 H -0.15 0.47 0.12 -0.55 8.37 8.26 2h3kA12 LEU 111 HA -0.19 0.12 0.80 -0.75 4.35 4.33 2h3kA12 LEU 111 HB2 -0.25 0.01 -0.21 -0.04 1.64 1.15 2h3kA12 LEU 111 HB3 -0.13 0.03 -0.16 -0.04 1.64 1.34 2h3kA12 LEU 111 HG -0.30 0.16 0.09 -0.04 1.64 1.55 2h3kA12 LEU 111 HD13 -0.20 0.01 -0.16 -0.04 0.93 0.54 2h3kA12 LEU 111 HD23 0.09 0.05 -0.52 -0.04 0.89 0.47 2h3kA12 LYS 112 H -0.39 0.57 0.21 -0.55 8.42 8.25 2h3kA12 LYS 112 HA -0.02 0.28 0.85 -0.75 4.32 4.68 2h3kA12 LYS 112 HB2 -0.68 0.15 0.27 -0.04 1.87 1.56 2h3kA12 LYS 112 HB3 0.23 -0.01 0.00 -0.04 1.79 1.98 2h3kA12 LYS 112 HG2 0.16 -0.00 -0.06 -0.04 1.46 1.51 2h3kA12 LYS 112 HG3 0.09 -0.01 -0.20 -0.04 1.46 1.30 2h3kA12 LYS 112 HD2 -0.71 0.23 0.25 -0.04 1.69 1.41 2h3kA12 LYS 112 HD3 -0.63 -0.00 -0.01 -0.04 1.68 0.99 2h3kA12 LYS 112 HE2 -0.06 -0.02 -0.25 -0.04 2.99 2.62 2h3kA12 LYS 112 HE3 -0.17 -0.07 -0.03 -0.04 2.99 2.68 2h3kA12 ILE 113 H -0.00 0.78 0.44 -0.55 8.25 8.92 2h3kA12 ILE 113 HA 0.04 0.26 0.91 -0.75 4.18 4.64 2h3kA12 ILE 113 HB -0.01 0.02 0.15 -0.04 1.89 2.01 2h3kA12 ILE 113 HG12 0.18 -0.02 -0.11 -0.04 1.49 1.50 2h3kA12 ILE 113 HG13 -0.04 0.01 -0.21 -0.04 1.21 0.93 2h3kA12 ILE 113 HG23 0.09 -0.05 -0.21 -0.04 0.93 0.72 2h3kA12 ILE 113 HD13 -0.12 0.02 -0.07 -0.04 0.88 0.66 2h3kA12 VAL 114 H 0.14 0.54 0.38 -0.55 8.24 8.76 2h3kA12 VAL 114 HA 0.16 0.15 0.91 -0.75 4.13 4.59 2h3kA12 VAL 114 HB 0.08 -0.09 0.15 -0.04 2.12 2.22 2h3kA12 VAL 114 HG13 0.10 0.01 0.03 -0.04 0.97 1.07 2h3kA12 VAL 114 HG23 0.13 0.06 -0.33 -0.04 0.95 0.78 2h3kA12 SER 115 H 0.19 0.18 0.17 -0.55 8.46 8.46 2h3kA12 SER 115 HA 0.20 0.08 0.34 -0.75 4.49 4.36 2h3kA12 SER 115 HB2 0.29 0.08 -0.18 -0.04 3.95 4.10 2h3kA12 SER 115 HB3 0.18 -0.06 -0.17 -0.04 3.93 3.84 2h3kA12 SER 116 H 0.20 0.15 0.14 -0.55 8.46 8.41 2h3kA12 SER 116 HA 0.16 0.24 0.82 -0.75 4.49 4.95 2h3kA12 SER 116 HB2 0.03 0.06 -0.00 -0.04 3.95 4.00 2h3kA12 SER 116 HB3 0.09 -0.05 -0.39 -0.04 3.93 3.54 2h3kA12 THR 117 H -0.10 0.37 0.26 -0.55 8.28 8.26 2h3kA12 THR 117 HA -0.19 0.30 1.05 -0.75 4.39 4.80 2h3kA12 THR 117 HB -0.67 0.16 -0.12 -0.04 4.32 3.65 2h3kA12 THR 117 HG23 -1.19 -0.04 -0.14 -0.04 1.22 -0.19 2h3kA12 GLN 118 H -0.15 0.44 0.22 -0.55 8.47 8.44 2h3kA12 GLN 118 HA -0.12 0.05 0.99 -0.75 4.36 4.52 2h3kA12 GLN 118 HB2 -0.07 0.02 -0.14 -0.04 2.15 1.92 2h3kA12 GLN 118 HB3 -0.07 0.10 0.14 -0.04 2.02 2.15 2h3kA12 GLN 118 HG2 -0.05 0.07 -0.10 -0.04 2.40 2.27 2h3kA12 GLN 118 HG3 -0.07 -0.18 -0.02 -0.04 2.39 2.08 2h3kA12 GLN 118 HE21 -0.04 -0.05 -0.15 -0.04 6.97 6.70 2h3kA12 GLN 118 HE22 -0.03 0.05 -0.11 -0.04 7.69 7.56 2h3kA12 ILE 119 H -0.11 0.15 0.12 -0.55 8.25 7.86 2h3kA12 ILE 119 HA -0.08 0.25 0.69 -0.75 4.18 4.28 2h3kA12 ILE 119 HB -0.07 -0.06 0.07 -0.04 1.89 1.78 2h3kA12 ILE 119 HG12 -0.11 0.06 -0.03 -0.04 1.49 1.38 2h3kA12 ILE 119 HG13 -0.15 0.01 -0.26 -0.04 1.21 0.77 2h3kA12 ILE 119 HG23 -0.05 0.03 0.08 -0.04 0.93 0.94 2h3kA12 ILE 119 HD13 -0.15 0.00 -0.04 -0.04 0.88 0.64 2h3kA12 ASP 120 H -0.06 0.01 -0.42 -0.55 8.40 7.38 2h3kA12 ASP 120 HA -0.04 0.01 0.17 -0.75 4.63 4.02 2h3kA12 ASP 120 HB2 -0.03 -0.03 -0.46 -0.04 2.71 2.14 2h3kA12 ASP 120 HB3 -0.03 0.17 0.19 -0.04 2.70 2.98 2h3kA12 ASP 121 H -0.05 -0.12 -0.27 -0.55 8.40 7.41 2h3kA12 ASP 121 HA -0.03 0.23 0.65 -0.75 4.63 4.73 2h3kA12 ASP 121 HB2 -0.04 -0.04 -0.02 -0.04 2.71 2.57 2h3kA12 ASP 121 HB3 -0.04 -0.16 0.13 -0.04 2.70 2.60 2h3kA12 GLY 122 H -0.04 0.02 0.03 -0.55 8.43 7.89 2h3kA12 GLY 122 HA2 -0.02 0.16 0.49 -0.51 4.01 4.13 2h3kA12 GLY 122 HA3 -0.02 0.04 0.28 -0.51 4.01 3.80 2h3kA12 GLU 123 H -0.04 0.10 0.16 -0.55 8.60 8.27 2h3kA12 GLU 123 HA -0.04 0.23 0.87 -0.75 4.29 4.60 2h3kA12 GLU 123 HB2 -0.03 -0.02 0.02 -0.04 2.09 2.02 2h3kA12 GLU 123 HB3 -0.05 0.02 -0.07 -0.04 1.99 1.85 2h3kA12 GLU 123 HG2 -0.04 0.05 0.02 -0.04 2.34 2.33 2h3kA12 GLU 123 HG3 -0.03 0.02 0.11 -0.04 2.34 2.40 2h3kA12 GLU 124 H -0.05 0.18 0.13 -0.55 8.60 8.31 2h3kA12 GLU 124 HA -0.08 0.02 0.59 -0.75 4.29 4.07 2h3kA12 GLU 124 HB2 -0.05 0.03 0.04 -0.04 2.09 2.07 2h3kA12 GLU 124 HB3 -0.05 -0.00 0.15 -0.04 1.99 2.05 2h3kA12 GLU 124 HG2 -0.06 -0.02 -0.50 -0.04 2.34 1.72 2h3kA12 GLU 124 HG3 -0.06 0.03 -0.20 -0.04 2.34 2.07 2h3kA12 THR 125 H -0.16 0.27 0.29 -0.55 8.28 8.13 2h3kA12 THR 125 HA -0.25 0.05 0.43 -0.75 4.39 3.87 2h3kA12 THR 125 HB -0.34 -0.02 0.35 -0.04 4.32 4.27 2h3kA12 THR 125 HG23 -0.71 -0.01 -0.03 -0.04 1.22 0.44 2h3kA12 ASN 126 H -0.19 0.32 0.30 -0.55 8.53 8.42 2h3kA12 ASN 126 HA -0.02 0.09 0.92 -0.75 4.76 4.99 2h3kA12 ASN 126 HB2 -0.05 0.05 -0.00 -0.04 2.88 2.84 2h3kA12 ASN 126 HB3 -0.05 0.02 0.12 -0.04 2.79 2.84 2h3kA12 ASN 126 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2h3kA12 ASN 126 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 2h3kA12 TYR 127 H 0.30 0.37 0.28 -0.55 8.29 8.69 2h3kA12 TYR 127 HA 0.02 0.14 0.62 -0.75 4.56 4.59 2h3kA12 TYR 127 HB2 0.06 -0.06 0.10 -0.04 3.06 3.13 2h3kA12 TYR 127 HB3 0.04 0.03 -0.13 -0.04 2.98 2.88 2h3kA12 TYR 127 HD2 0.02 0.10 -0.06 -0.04 7.15 7.17 2h3kA12 TYR 127 HE2 -0.10 -0.04 -0.06 -0.04 6.85 6.61 2h3kA12 ASP 128 H 0.20 0.08 0.10 -0.55 8.40 8.23 2h3kA12 ASP 128 HA 0.13 -0.00 0.38 -0.75 4.63 4.38 2h3kA12 ASP 128 HB2 0.09 0.02 -0.75 -0.04 2.71 2.03 2h3kA12 ASP 128 HB3 0.15 0.01 0.24 -0.04 2.70 3.06 2h3kA12 TYR 129 H 0.21 0.62 0.36 -0.55 8.29 8.94 2h3kA12 TYR 129 HA 0.12 0.17 0.88 -0.75 4.56 4.97 2h3kA12 TYR 129 HB2 0.08 0.02 -0.01 -0.04 3.06 3.11 2h3kA12 TYR 129 HB3 0.08 -0.00 0.21 -0.04 2.98 3.22 2h3kA12 TYR 129 HD2 0.08 -0.01 -0.04 -0.04 7.15 7.14 2h3kA12 TYR 129 HE2 0.03 -0.01 -0.13 -0.04 6.85 6.69 2h3kA12 THR 130 H 0.12 0.37 0.06 -0.55 8.28 8.28 2h3kA12 THR 130 HA -0.24 0.17 0.90 -0.75 4.39 4.47 2h3kA12 THR 130 HB 0.02 0.20 0.23 -0.04 4.32 4.73 2h3kA12 THR 130 HG23 -0.05 -0.02 -0.13 -0.04 1.22 0.98 2h3kA12 LYS 131 H -0.49 0.40 0.14 -0.55 8.42 7.91 2h3kA12 LYS 131 HA -0.02 0.11 0.63 -0.75 4.32 4.29 2h3kA12 LYS 131 HB2 0.20 -0.06 0.06 -0.04 1.87 2.04 2h3kA12 LYS 131 HB3 -0.09 0.34 0.37 -0.04 1.79 2.36 2h3kA12 LYS 131 HG2 0.01 -0.03 -0.12 -0.04 1.46 1.28 2h3kA12 LYS 131 HG3 0.04 -0.04 -0.12 -0.04 1.46 1.30 2h3kA12 LYS 131 HD2 0.11 -0.03 -0.04 -0.04 1.69 1.69 2h3kA12 LYS 131 HD3 0.20 0.03 0.02 -0.04 1.68 1.90 2h3kA12 LYS 131 HE2 0.05 -0.01 0.02 -0.04 2.99 3.01 2h3kA12 LYS 131 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.97 2h3kA12 LEU 132 H -0.10 0.73 0.38 -0.55 8.37 8.83 2h3kA12 LEU 132 HA -0.04 0.25 0.80 -0.75 4.35 4.61 2h3kA12 LEU 132 HB2 -0.11 -0.05 -0.05 -0.04 1.64 1.39 2h3kA12 LEU 132 HB3 -0.21 0.02 0.19 -0.04 1.64 1.60 2h3kA12 LEU 132 HG -0.06 0.05 -0.32 -0.04 1.64 1.27 2h3kA12 LEU 132 HD13 -0.18 -0.02 -0.16 -0.04 0.93 0.53 2h3kA12 LEU 132 HD23 -0.54 -0.01 -0.19 -0.04 0.89 0.11 2h3kA12 VAL 133 H -0.01 0.53 0.24 -0.55 8.24 8.45 2h3kA12 VAL 133 HA -0.04 0.15 0.88 -0.75 4.13 4.37 2h3kA12 VAL 133 HB 0.03 -0.00 0.25 -0.04 2.12 2.36 2h3kA12 VAL 133 HG13 0.06 0.02 -0.03 -0.04 0.97 0.98 2h3kA12 VAL 133 HG23 0.02 -0.04 0.00 -0.04 0.95 0.89 2h3kA12 PHE 134 H -0.00 0.39 0.22 -0.55 8.34 8.40 2h3kA12 PHE 134 HA 0.13 0.00 0.44 -0.75 4.62 4.43 2h3kA12 PHE 134 HB2 0.05 -0.01 0.22 -0.04 3.15 3.38 2h3kA12 PHE 134 HB3 0.05 -0.01 0.15 -0.04 3.06 3.21 2h3kA12 PHE 134 HD2 0.11 0.07 -0.07 -0.04 7.28 7.35 2h3kA12 PHE 134 HE2 0.21 -0.03 -0.16 -0.04 7.38 7.36 2h3kA12 PHE 134 HZ 0.30 -0.03 -0.14 -0.04 7.32 7.41 2h3kA12 ALA 135 H 0.27 0.37 0.27 -0.55 8.40 8.77 2h3kA12 ALA 135 HA 0.07 0.10 0.48 -0.75 4.34 4.24 2h3kA12 ALA 135 HB3 0.04 -0.05 0.11 -0.04 1.41 1.47 2h3kA12 LYS 136 H 0.12 0.08 -0.07 -0.55 8.42 8.00 2h3kA12 LYS 136 HA 0.07 0.17 0.58 -0.75 4.32 4.38 2h3kA12 LYS 136 HB2 0.05 0.03 0.07 -0.04 1.87 1.98 2h3kA12 LYS 136 HB3 0.04 -0.09 -0.36 -0.04 1.79 1.33 2h3kA12 LYS 136 HG2 -0.01 -0.13 -0.32 -0.04 1.46 0.95 2h3kA12 LYS 136 HG3 0.04 0.24 -0.35 -0.04 1.46 1.34 2h3kA12 LYS 136 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 2h3kA12 LYS 136 HD3 0.02 -0.04 -0.12 -0.04 1.68 1.50 2h3kA12 LYS 136 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 2h3kA12 LYS 136 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 2h3kA12 PRO 137 HA -0.04 0.26 0.30 -0.51 4.44 4.45 2h3kA12 PRO 137 HB2 -0.12 -0.07 -0.04 -0.04 2.28 2.01 2h3kA12 PRO 137 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 2h3kA12 PRO 137 HG2 0.20 -0.02 0.11 -0.04 2.03 2.28 2h3kA12 PRO 137 HG3 0.16 0.04 0.07 -0.04 2.03 2.25 2h3kA12 PRO 137 HD2 0.07 0.08 0.19 -0.04 3.68 3.98 2h3kA12 PRO 137 HD3 0.07 0.16 0.15 -0.04 3.65 3.98 2h3kA12 ILE 138 H -0.17 0.44 -0.14 -0.55 8.25 7.84 2h3kA12 ILE 138 HA 0.04 0.07 0.49 -0.75 4.18 4.02 2h3kA12 ILE 138 HB -0.14 0.02 0.14 -0.04 1.89 1.86 2h3kA12 ILE 138 HG12 -0.39 0.28 0.09 -0.04 1.49 1.43 2h3kA12 ILE 138 HG13 -0.79 -0.08 -0.04 -0.04 1.21 0.26 2h3kA12 ILE 138 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.71 2h3kA12 ILE 138 HD13 -0.32 0.00 -0.24 -0.04 0.88 0.28 2h3kA12 TYR 139 H 0.08 0.30 0.13 -0.55 8.29 8.25 2h3kA12 TYR 139 HA -0.03 -0.01 0.92 -0.75 4.56 4.69 2h3kA12 TYR 139 HB2 -0.10 0.05 0.13 -0.04 3.06 3.10 2h3kA12 TYR 139 HB3 -0.12 0.10 0.04 -0.04 2.98 2.95 2h3kA12 TYR 139 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.10 2h3kA12 TYR 139 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.67 2h3kA12 ASN 140 H 0.06 0.06 0.15 -0.55 8.53 8.25 2h3kA12 ASN 140 HA -0.24 -0.01 0.27 -0.75 4.76 4.03 2h3kA12 ASN 140 HB2 0.04 0.13 -0.05 -0.04 2.88 2.97 2h3kA12 ASN 140 HB3 0.08 -0.16 0.15 -0.04 2.79 2.82 2h3kA12 ASN 140 HD21 0.02 0.16 -0.24 -0.04 7.03 6.92 2h3kA12 ASN 140 HD22 0.02 -0.02 -0.11 -0.04 7.74 7.59 2h3kA12 ASP 141 H -0.10 0.15 -0.06 -0.55 8.40 7.85 2h3kA12 ASP 141 HA -0.13 0.19 0.84 -0.75 4.63 4.78 2h3kA12 ASP 141 HB2 -0.06 0.03 0.08 -0.04 2.71 2.73 2h3kA12 ASP 141 HB3 -0.05 -0.06 0.06 -0.04 2.70 2.61 2h3kA12 PRO 142 HA -0.01 0.16 0.36 -0.51 4.44 4.44 2h3kA12 PRO 142 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 2h3kA12 PRO 142 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 2h3kA12 PRO 142 HG2 -0.04 0.01 0.00 -0.04 2.03 1.95 2h3kA12 PRO 142 HG3 -0.03 0.04 0.00 -0.04 2.03 1.99 2h3kA12 PRO 142 HD2 -0.07 0.06 0.22 -0.04 3.68 3.84 2h3kA12 PRO 142 HD3 -0.05 0.24 -0.31 -0.04 3.65 3.49 2h3kA12 SER 143 H -0.04 -0.10 -0.30 -0.55 8.46 7.47 2h3kA12 SER 143 HA -0.02 0.25 0.86 -0.75 4.49 4.82 2h3kA12 SER 143 HB2 -0.02 0.05 0.01 -0.04 3.95 3.94 2h3kA12 SER 143 HB3 -0.03 -0.04 -0.11 -0.04 3.93 3.71 2h3kA12 LEU 144 H -0.04 -0.13 -0.10 -0.55 8.37 7.56 2h3kA12 LEU 144 HA -0.03 0.02 0.16 -0.75 4.35 3.75 2h3kA12 LEU 144 HB2 -0.01 0.02 -0.64 -0.04 1.64 0.97 2h3kA12 LEU 144 HB3 -0.01 0.14 0.14 -0.04 1.64 1.87 2h3kA12 LEU 144 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 2h3kA12 LEU 144 HD13 0.00 0.02 -0.05 -0.04 0.93 0.85 2h3kA12 LEU 144 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84