============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 20 1.000 -4.793 1.431 3.913 -99.200 -91.000 HIS 22 0.900 -4.858 3.028 8.754 -99.200 -91.000 HIS 25 0.900 -6.499 -2.690 4.286 -99.200 -91.000 HIS 34 0.900 1.639 1.957 9.274 -99.200 -91.000 HIS 35 0.900 8.762 -1.290 5.940 -99.200 -91.000 TYR 43 0.840 0.733 2.788 14.964 -99.200 -91.000 HIS 52 0.900 8.906 2.615 0.631 -99.200 -91.000 TYR 65 0.840 3.755 5.951 -2.843 -99.200 -91.000 TYR 66 0.840 3.993 1.748 -10.307 -99.200 -91.000 HIS 67 0.900 9.402 -2.666 -5.705 -99.200 -91.000 HIS 70 0.900 1.022 -0.157 -7.961 -99.200 -91.000 PHE 76 1.000 10.015 -5.069 4.916 -99.200 -91.000 HIS 83 0.900 -5.353 -5.204 -1.705 -99.200 -91.000 HIS 106 0.900 -4.655 2.972 -9.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a2iA12 ALA 1 HA -0.01 -0.05 0.18 -0.75 4.34 3.70 1a2iA12 ALA 1 HB3 0.04 -0.02 -0.00 -0.04 1.41 1.38 1a2iA12 PRO 2 HA 0.04 0.04 0.57 -0.51 4.44 4.58 1a2iA12 PRO 2 HB2 0.12 0.13 -0.00 -0.04 2.28 2.48 1a2iA12 PRO 2 HB3 0.04 -0.02 0.10 -0.04 2.02 2.10 1a2iA12 PRO 2 HG2 0.13 -0.00 0.07 -0.04 2.03 2.19 1a2iA12 PRO 2 HG3 -0.03 0.01 0.08 -0.04 2.03 2.04 1a2iA12 PRO 2 HD2 -0.01 0.07 0.16 -0.04 3.68 3.85 1a2iA12 PRO 2 HD3 -0.05 0.10 0.16 -0.04 3.65 3.82 1a2iA12 LYS 3 H 0.02 0.05 0.17 -0.55 8.42 8.10 1a2iA12 LYS 3 HA -0.01 0.11 0.53 -0.75 4.32 4.19 1a2iA12 LYS 3 HB2 -0.02 -0.05 0.13 -0.04 1.87 1.89 1a2iA12 LYS 3 HB3 0.00 0.02 0.11 -0.04 1.79 1.88 1a2iA12 LYS 3 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.39 1a2iA12 LYS 3 HG3 -0.03 0.26 -0.24 -0.04 1.46 1.42 1a2iA12 LYS 3 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1a2iA12 LYS 3 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1a2iA12 LYS 3 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1a2iA12 LYS 3 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1a2iA12 ALA 4 H -0.08 0.05 0.13 -0.55 8.40 7.95 1a2iA12 ALA 4 HA -0.35 0.10 0.42 -0.75 4.34 3.76 1a2iA12 ALA 4 HB3 -0.17 0.00 0.07 -0.04 1.41 1.28 1a2iA12 PRO 5 HA -0.05 0.09 0.52 -0.51 4.44 4.48 1a2iA12 PRO 5 HB2 0.01 0.05 0.01 -0.04 2.28 2.30 1a2iA12 PRO 5 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1a2iA12 PRO 5 HG2 -0.10 -0.00 0.04 -0.04 2.03 1.92 1a2iA12 PRO 5 HG3 -0.15 0.04 0.04 -0.04 2.03 1.93 1a2iA12 PRO 5 HD2 -1.04 0.02 0.20 -0.04 3.68 2.81 1a2iA12 PRO 5 HD3 -0.49 0.17 0.20 -0.04 3.65 3.49 1a2iA12 ALA 6 H 0.00 0.06 0.12 -0.55 8.40 8.04 1a2iA12 ALA 6 HA 0.02 0.07 0.33 -0.75 4.34 4.00 1a2iA12 ALA 6 HB3 0.02 0.01 0.15 -0.04 1.41 1.54 1a2iA12 ASP 7 H 0.03 0.11 0.18 -0.55 8.40 8.17 1a2iA12 ASP 7 HA 0.07 0.16 0.91 -0.75 4.63 5.02 1a2iA12 ASP 7 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 1a2iA12 ASP 7 HB3 0.02 -0.04 0.12 -0.04 2.70 2.76 1a2iA12 GLY 8 H 0.04 0.24 0.20 -0.55 8.43 8.36 1a2iA12 GLY 8 HA2 0.04 0.04 0.30 -0.51 4.01 3.88 1a2iA12 GLY 8 HA3 0.04 0.14 0.62 -0.51 4.01 4.29 1a2iA12 LEU 9 H 0.10 0.07 -0.16 -0.55 8.37 7.84 1a2iA12 LEU 9 HA 0.08 0.11 0.51 -0.75 4.35 4.29 1a2iA12 LEU 9 HB2 0.13 0.06 -0.08 -0.04 1.64 1.71 1a2iA12 LEU 9 HB3 0.22 -0.03 0.06 -0.04 1.64 1.85 1a2iA12 LEU 9 HG 0.15 0.01 -0.06 -0.04 1.64 1.69 1a2iA12 LEU 9 HD13 0.14 -0.03 -0.15 -0.04 0.93 0.85 1a2iA12 LEU 9 HD23 0.07 0.03 -0.08 -0.04 0.89 0.86 1a2iA12 LYS 10 H 0.06 0.28 0.33 -0.55 8.42 8.54 1a2iA12 LYS 10 HA 0.09 0.16 1.24 -0.75 4.32 5.05 1a2iA12 LYS 10 HB2 0.06 0.04 -0.19 -0.04 1.87 1.73 1a2iA12 LYS 10 HB3 0.06 -0.05 -0.07 -0.04 1.79 1.69 1a2iA12 LYS 10 HG2 0.05 -0.06 -0.16 -0.04 1.46 1.25 1a2iA12 LYS 10 HG3 0.05 -0.02 -0.14 -0.04 1.46 1.31 1a2iA12 LYS 10 HD2 0.05 0.22 0.11 -0.04 1.69 2.03 1a2iA12 LYS 10 HD3 0.04 -0.03 0.09 -0.04 1.68 1.73 1a2iA12 LYS 10 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1a2iA12 LYS 10 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 1a2iA12 MET 11 H 0.07 0.63 0.44 -0.55 8.47 9.07 1a2iA12 MET 11 HA 0.05 0.20 1.04 -0.75 4.52 5.06 1a2iA12 MET 11 HB2 0.14 -0.02 0.17 -0.04 2.15 2.40 1a2iA12 MET 11 HB3 0.13 -0.05 0.08 -0.04 2.03 2.15 1a2iA12 MET 11 HG2 0.06 -0.04 -0.03 -0.04 2.63 2.57 1a2iA12 MET 11 HG3 0.05 -0.01 -0.30 -0.04 2.56 2.26 1a2iA12 MET 11 HE3 -0.06 -0.01 0.00 -0.04 2.10 1.99 1a2iA12 GLU 12 H 0.03 0.23 0.06 -0.55 8.60 8.37 1a2iA12 GLU 12 HA 0.07 0.20 0.97 -0.75 4.29 4.78 1a2iA12 GLU 12 HB2 0.04 0.04 -0.06 -0.04 2.09 2.07 1a2iA12 GLU 12 HB3 0.03 0.01 0.12 -0.04 1.99 2.10 1a2iA12 GLU 12 HG2 0.03 0.06 -0.05 -0.04 2.34 2.34 1a2iA12 GLU 12 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 1a2iA12 ALA 13 H 0.07 0.09 -0.07 -0.55 8.40 7.94 1a2iA12 ALA 13 HA -0.03 0.26 0.88 -0.75 4.34 4.70 1a2iA12 ALA 13 HB3 -0.21 -0.01 0.05 -0.04 1.41 1.20 1a2iA12 THR 14 H 0.11 0.05 -0.02 -0.55 8.28 7.86 1a2iA12 THR 14 HA 0.06 0.26 0.81 -0.75 4.39 4.78 1a2iA12 THR 14 HB 0.12 -0.01 0.10 -0.04 4.32 4.50 1a2iA12 THR 14 HG23 0.29 0.01 -0.32 -0.04 1.22 1.16 1a2iA12 LYS 15 H 0.05 0.15 0.10 -0.55 8.42 8.17 1a2iA12 LYS 15 HA 0.03 0.15 0.43 -0.75 4.32 4.17 1a2iA12 LYS 15 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 1a2iA12 LYS 15 HB3 0.01 -0.00 0.05 -0.04 1.79 1.80 1a2iA12 LYS 15 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 1a2iA12 LYS 15 HG3 0.02 0.04 0.17 -0.04 1.46 1.65 1a2iA12 LYS 15 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1a2iA12 LYS 15 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1a2iA12 LYS 15 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1a2iA12 LYS 15 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 1a2iA12 GLN 16 H 0.10 -0.11 -0.68 -0.55 8.47 7.24 1a2iA12 GLN 16 HA 0.08 0.28 0.96 -0.75 4.36 4.93 1a2iA12 GLN 16 HB2 0.12 -0.07 0.13 -0.04 2.15 2.28 1a2iA12 GLN 16 HB3 -0.07 0.08 0.06 -0.04 2.02 2.05 1a2iA12 GLN 16 HG2 0.01 -0.11 -0.76 -0.04 2.40 1.49 1a2iA12 GLN 16 HG3 -0.02 -0.06 -0.09 -0.04 2.39 2.18 1a2iA12 GLN 16 HE21 -0.44 -0.00 -0.01 -0.04 6.97 6.48 1a2iA12 GLN 16 HE22 -0.23 0.00 -0.02 -0.04 7.69 7.41 1a2iA12 PRO 17 HA 0.14 0.06 0.65 -0.51 4.44 4.78 1a2iA12 PRO 17 HB2 0.08 -0.05 0.06 -0.04 2.28 2.32 1a2iA12 PRO 17 HB3 0.08 -0.02 0.29 -0.04 2.02 2.32 1a2iA12 PRO 17 HG2 0.07 0.01 0.01 -0.04 2.03 2.07 1a2iA12 PRO 17 HG3 0.06 0.03 0.03 -0.04 2.03 2.11 1a2iA12 PRO 17 HD2 0.10 0.08 0.15 -0.04 3.68 3.97 1a2iA12 PRO 17 HD3 0.08 0.21 -0.26 -0.04 3.65 3.63 1a2iA12 VAL 18 H 0.08 0.26 0.39 -0.55 8.24 8.42 1a2iA12 VAL 18 HA 0.04 0.26 0.68 -0.75 4.13 4.35 1a2iA12 VAL 18 HB 0.00 -0.14 0.01 -0.04 2.12 1.95 1a2iA12 VAL 18 HG13 -0.05 0.04 -0.07 -0.04 0.97 0.85 1a2iA12 VAL 18 HG23 -0.14 0.05 -0.28 -0.04 0.95 0.54 1a2iA12 VAL 19 H 0.03 0.37 0.19 -0.55 8.24 8.28 1a2iA12 VAL 19 HA 0.08 0.07 0.91 -0.75 4.13 4.44 1a2iA12 VAL 19 HB 0.03 0.08 0.16 -0.04 2.12 2.34 1a2iA12 VAL 19 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 1a2iA12 VAL 19 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.80 1a2iA12 PHE 20 H 0.18 0.63 0.25 -0.55 8.34 8.85 1a2iA12 PHE 20 HA -0.02 0.18 0.81 -0.75 4.62 4.83 1a2iA12 PHE 20 HB2 -0.08 -0.04 0.05 -0.04 3.15 3.04 1a2iA12 PHE 20 HB3 -0.05 0.15 0.11 -0.04 3.06 3.23 1a2iA12 PHE 20 HD2 -0.22 -0.00 -0.08 -0.04 7.28 6.93 1a2iA12 PHE 20 HE2 -0.99 -0.01 -0.04 -0.04 7.38 6.29 1a2iA12 PHE 20 HZ -0.76 0.00 0.04 -0.04 7.32 6.56 1a2iA12 ASN 21 H -1.65 0.31 0.22 -0.55 8.53 6.85 1a2iA12 ASN 21 HA -0.06 0.14 0.80 -0.75 4.76 4.88 1a2iA12 ASN 21 HB2 -0.24 0.04 0.00 -0.04 2.88 2.64 1a2iA12 ASN 21 HB3 -0.11 -0.14 0.04 -0.04 2.79 2.54 1a2iA12 ASN 21 HD21 -0.02 -0.10 0.17 -0.04 7.03 7.04 1a2iA12 ASN 21 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73 1a2iA12 HIS 22 H 0.10 0.24 0.20 -0.55 8.41 8.40 1a2iA12 HIS 22 HA 0.07 0.21 0.87 -0.75 4.63 5.03 1a2iA12 HIS 22 HB2 0.05 0.19 0.11 -0.04 3.26 3.57 1a2iA12 HIS 22 HB3 0.04 0.03 0.03 -0.04 3.20 3.26 1a2iA12 HIS 22 HD2 0.11 0.03 0.04 -0.04 6.97 7.11 1a2iA12 HIS 22 HE1 0.12 -0.01 -0.04 -0.04 7.75 7.78 1a2iA12 SER 23 H 0.03 0.04 0.07 -0.55 8.46 8.05 1a2iA12 SER 23 HA 0.02 0.19 0.46 -0.75 4.49 4.41 1a2iA12 SER 23 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 1a2iA12 SER 23 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 1a2iA12 THR 24 H -0.07 -0.05 -0.79 -0.55 8.28 6.82 1a2iA12 THR 24 HA -0.13 0.24 0.84 -0.75 4.39 4.58 1a2iA12 THR 24 HB -0.23 0.05 -0.05 -0.04 4.32 4.05 1a2iA12 THR 24 HG23 -0.34 0.02 -0.03 -0.04 1.22 0.83 1a2iA12 HIS 25 H 0.03 0.08 -0.20 -0.55 8.41 7.78 1a2iA12 HIS 25 HA -0.04 0.17 0.78 -0.75 4.63 4.79 1a2iA12 HIS 25 HB2 -0.02 0.06 0.18 -0.04 3.26 3.44 1a2iA12 HIS 25 HB3 0.04 -0.00 0.16 -0.04 3.20 3.36 1a2iA12 HIS 25 HD2 0.08 0.00 -0.02 -0.04 6.97 6.99 1a2iA12 HIS 25 HE1 -0.39 -0.02 0.03 -0.04 7.75 7.33 1a2iA12 LYS 26 H -0.01 0.13 -0.75 -0.55 8.42 7.24 1a2iA12 LYS 26 HA 0.06 0.15 0.46 -0.75 4.32 4.25 1a2iA12 LYS 26 HB2 -0.00 -0.02 -0.02 -0.04 1.87 1.79 1a2iA12 LYS 26 HB3 0.02 0.00 0.01 -0.04 1.79 1.78 1a2iA12 LYS 26 HG2 0.04 0.11 0.05 -0.04 1.46 1.62 1a2iA12 LYS 26 HG3 0.01 -0.18 -0.34 -0.04 1.46 0.91 1a2iA12 LYS 26 HD2 -0.00 0.03 0.15 -0.04 1.69 1.83 1a2iA12 LYS 26 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 1a2iA12 LYS 26 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1a2iA12 LYS 26 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 1a2iA12 SER 27 H -0.01 0.11 -0.13 -0.55 8.46 7.88 1a2iA12 SER 27 HA 0.02 0.09 0.34 -0.75 4.49 4.18 1a2iA12 SER 27 HB2 -0.00 0.00 0.04 -0.04 3.95 3.96 1a2iA12 SER 27 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 1a2iA12 VAL 28 H 0.06 0.02 -0.96 -0.55 8.24 6.81 1a2iA12 VAL 28 HA 0.06 0.04 0.59 -0.75 4.13 4.07 1a2iA12 VAL 28 HB 0.17 0.21 0.05 -0.04 2.12 2.50 1a2iA12 VAL 28 HG13 0.11 0.02 -0.04 -0.04 0.97 1.01 1a2iA12 VAL 28 HG23 0.10 -0.03 -0.06 -0.04 0.95 0.92 1a2iA12 LYS 29 H 0.07 0.09 0.14 -0.55 8.42 8.16 1a2iA12 LYS 29 HA 0.07 0.17 0.52 -0.75 4.32 4.33 1a2iA12 LYS 29 HB2 0.06 0.06 0.14 -0.04 1.87 2.09 1a2iA12 LYS 29 HB3 0.07 -0.14 -0.04 -0.04 1.79 1.65 1a2iA12 LYS 29 HG2 0.06 0.01 0.02 -0.04 1.46 1.50 1a2iA12 LYS 29 HG3 0.06 -0.01 0.08 -0.04 1.46 1.56 1a2iA12 LYS 29 HD2 0.04 0.07 -0.04 -0.04 1.69 1.73 1a2iA12 LYS 29 HD3 0.05 0.02 0.02 -0.04 1.68 1.72 1a2iA12 LYS 29 HE2 0.04 0.00 0.01 -0.04 2.99 2.99 1a2iA12 LYS 29 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 1a2iA12 CYS 30 H 0.09 0.23 0.20 -0.55 8.50 8.48 1a2iA12 CYS 30 HA 0.16 0.13 0.43 -0.75 4.58 4.55 1a2iA12 CYS 30 HB2 0.18 0.01 0.04 -0.04 2.97 3.16 1a2iA12 CYS 30 HB3 0.10 0.03 0.10 -0.04 2.97 3.15 1a2iA12 GLY 31 H 0.11 0.07 -0.22 -0.55 8.43 7.84 1a2iA12 GLY 31 HA2 0.12 0.27 0.23 -0.51 4.01 4.12 1a2iA12 GLY 31 HA3 0.10 0.03 0.17 -0.51 4.01 3.80 1a2iA12 ASP 32 H 0.09 0.37 -0.91 -0.55 8.40 7.40 1a2iA12 ASP 32 HA 0.08 0.09 0.49 -0.75 4.63 4.54 1a2iA12 ASP 32 HB2 0.07 -0.18 0.09 -0.04 2.71 2.65 1a2iA12 ASP 32 HB3 0.06 0.18 0.04 -0.04 2.70 2.94 1a2iA12 CYS 33 H 0.02 0.18 -0.17 -0.55 8.50 7.99 1a2iA12 CYS 33 HA -0.09 0.24 0.90 -0.75 4.58 4.87 1a2iA12 CYS 33 HB2 -0.15 0.02 0.14 -0.04 2.97 2.94 1a2iA12 CYS 33 HB3 -0.45 -0.02 0.01 -0.04 2.97 2.47 1a2iA12 HIS 34 H 0.01 0.45 0.19 -0.55 8.41 8.52 1a2iA12 HIS 34 HA -0.17 0.06 0.55 -0.75 4.63 4.32 1a2iA12 HIS 34 HB2 0.07 0.03 0.19 -0.04 3.26 3.51 1a2iA12 HIS 34 HB3 0.02 0.14 0.26 -0.04 3.20 3.57 1a2iA12 HIS 34 HD2 0.02 0.01 0.15 -0.04 6.97 7.10 1a2iA12 HIS 34 HE1 0.01 0.08 0.05 -0.04 7.75 7.84 1a2iA12 HIS 35 H -0.18 0.59 -0.23 -0.55 8.41 8.04 1a2iA12 HIS 35 HA -0.07 0.15 0.22 -0.75 4.63 4.17 1a2iA12 HIS 35 HB2 -0.87 0.01 0.02 -0.04 3.26 2.38 1a2iA12 HIS 35 HB3 -0.51 0.05 0.00 -0.04 3.20 2.70 1a2iA12 HIS 35 HD2 -0.33 0.11 0.05 -0.04 6.97 6.76 1a2iA12 HIS 35 HE1 -0.13 -0.06 -0.12 -0.04 7.75 7.40 1a2iA12 PRO 36 HA 0.02 0.21 0.53 -0.51 4.44 4.68 1a2iA12 PRO 36 HB2 0.08 -0.13 -0.16 -0.04 2.28 2.03 1a2iA12 PRO 36 HB3 0.05 0.04 -0.15 -0.04 2.02 1.92 1a2iA12 PRO 36 HG2 0.16 -0.01 0.06 -0.04 2.03 2.20 1a2iA12 PRO 36 HG3 0.10 0.03 0.03 -0.04 2.03 2.16 1a2iA12 PRO 36 HD2 0.20 0.06 0.18 -0.04 3.68 4.08 1a2iA12 PRO 36 HD3 0.12 0.21 0.19 -0.04 3.65 4.12 1a2iA12 VAL 37 H 0.01 0.54 0.24 -0.55 8.24 8.49 1a2iA12 VAL 37 HA 0.11 0.15 0.97 -0.75 4.13 4.61 1a2iA12 VAL 37 HB -0.00 0.05 0.16 -0.04 2.12 2.28 1a2iA12 VAL 37 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1a2iA12 VAL 37 HG23 0.10 0.03 -0.22 -0.04 0.95 0.82 1a2iA12 ASN 38 H 0.07 0.25 0.09 -0.55 8.53 8.39 1a2iA12 ASN 38 HA 0.04 0.04 0.33 -0.75 4.76 4.42 1a2iA12 ASN 38 HB2 0.02 0.01 -0.34 -0.04 2.88 2.53 1a2iA12 ASN 38 HB3 0.01 0.04 0.26 -0.04 2.79 3.07 1a2iA12 ASN 38 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1a2iA12 ASN 38 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 1a2iA12 GLY 39 H 0.05 0.04 -0.73 -0.55 8.43 7.25 1a2iA12 GLY 39 HA2 0.05 0.02 0.15 -0.51 4.01 3.72 1a2iA12 GLY 39 HA3 0.03 0.19 0.70 -0.51 4.01 4.42 1a2iA12 LYS 40 H 0.02 0.25 -0.32 -0.55 8.42 7.81 1a2iA12 LYS 40 HA -0.01 0.17 0.90 -0.75 4.32 4.63 1a2iA12 LYS 40 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 1a2iA12 LYS 40 HB3 -0.01 -0.00 -0.10 -0.04 1.79 1.64 1a2iA12 LYS 40 HG2 -0.01 0.27 0.15 -0.04 1.46 1.83 1a2iA12 LYS 40 HG3 -0.03 -0.02 -0.27 -0.04 1.46 1.10 1a2iA12 LYS 40 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.57 1a2iA12 LYS 40 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1a2iA12 LYS 40 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1a2iA12 LYS 40 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.81 1a2iA12 GLU 41 H -0.03 0.18 0.16 -0.55 8.60 8.36 1a2iA12 GLU 41 HA -0.03 0.23 0.95 -0.75 4.29 4.69 1a2iA12 GLU 41 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.08 1a2iA12 GLU 41 HB3 -0.03 0.02 -0.05 -0.04 1.99 1.89 1a2iA12 GLU 41 HG2 0.04 0.04 -0.05 -0.04 2.34 2.33 1a2iA12 GLU 41 HG3 0.02 0.03 -0.15 -0.04 2.34 2.20 1a2iA12 ASP 42 H -0.06 0.42 0.21 -0.55 8.40 8.43 1a2iA12 ASP 42 HA -0.37 0.10 0.46 -0.75 4.63 4.06 1a2iA12 ASP 42 HB2 -0.11 0.11 -0.36 -0.04 2.71 2.31 1a2iA12 ASP 42 HB3 -0.08 -0.02 -0.21 -0.04 2.70 2.35 1a2iA12 TYR 43 H -0.25 0.19 0.08 -0.55 8.29 7.75 1a2iA12 TYR 43 HA -0.57 0.18 0.91 -0.75 4.56 4.34 1a2iA12 TYR 43 HB2 -0.15 -0.01 0.22 -0.04 3.06 3.08 1a2iA12 TYR 43 HB3 -0.27 0.02 0.06 -0.04 2.98 2.75 1a2iA12 TYR 43 HD2 -0.28 0.07 -0.20 -0.04 7.15 6.70 1a2iA12 TYR 43 HE2 -0.07 0.16 -0.05 -0.04 6.85 6.85 1a2iA12 ARG 44 H 0.08 0.28 0.06 -0.55 8.46 8.33 1a2iA12 ARG 44 HA 0.04 0.23 0.93 -0.75 4.34 4.77 1a2iA12 ARG 44 HB2 0.01 0.02 -0.15 -0.04 1.90 1.73 1a2iA12 ARG 44 HB3 0.03 0.09 -0.09 -0.04 1.80 1.79 1a2iA12 ARG 44 HG2 0.01 -0.08 0.06 -0.04 1.67 1.61 1a2iA12 ARG 44 HG3 -0.00 0.07 -0.07 -0.04 1.67 1.63 1a2iA12 ARG 44 HD2 -0.01 0.03 -0.09 -0.04 3.22 3.11 1a2iA12 ARG 44 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1a2iA12 LYS 45 H 0.03 0.14 0.07 -0.55 8.42 8.12 1a2iA12 LYS 45 HA 0.06 0.15 0.69 -0.75 4.32 4.45 1a2iA12 LYS 45 HB2 0.02 0.01 -0.03 -0.04 1.87 1.83 1a2iA12 LYS 45 HB3 0.02 -0.06 -0.09 -0.04 1.79 1.62 1a2iA12 LYS 45 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 1a2iA12 LYS 45 HG3 0.05 0.06 -0.13 -0.04 1.46 1.39 1a2iA12 LYS 45 HD2 0.03 0.04 -0.08 -0.04 1.69 1.64 1a2iA12 LYS 45 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1a2iA12 LYS 45 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1a2iA12 LYS 45 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 1a2iA12 CYS 46 H 0.02 0.18 0.14 -0.55 8.50 8.28 1a2iA12 CYS 46 HA 0.11 0.15 0.38 -0.75 4.58 4.47 1a2iA12 CYS 46 HB2 0.18 -0.06 0.10 -0.04 2.97 3.15 1a2iA12 CYS 46 HB3 0.08 0.06 0.10 -0.04 2.97 3.16 1a2iA12 GLY 47 H 0.06 0.07 -0.13 -0.55 8.43 7.88 1a2iA12 GLY 47 HA2 -0.11 0.24 0.50 -0.51 4.01 4.13 1a2iA12 GLY 47 HA3 -0.28 -0.03 0.34 -0.51 4.01 3.53 1a2iA12 THR 48 H 0.04 0.59 -0.49 -0.55 8.28 7.87 1a2iA12 THR 48 HA -0.02 0.09 0.70 -0.75 4.39 4.41 1a2iA12 THR 48 HB 0.01 0.12 0.07 -0.04 4.32 4.48 1a2iA12 THR 48 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 1a2iA12 ALA 49 H -0.02 0.18 0.11 -0.55 8.40 8.12 1a2iA12 ALA 49 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 1a2iA12 ALA 49 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 1a2iA12 GLY 50 H -0.01 0.08 0.22 -0.55 8.43 8.17 1a2iA12 GLY 50 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 1a2iA12 GLY 50 HA3 -0.02 0.20 0.82 -0.51 4.01 4.50 1a2iA12 CYS 51 H -0.02 0.75 0.11 -0.55 8.50 8.80 1a2iA12 CYS 51 HA -0.11 0.21 0.94 -0.75 4.58 4.86 1a2iA12 CYS 51 HB2 -0.01 -0.01 0.31 -0.04 2.97 3.22 1a2iA12 CYS 51 HB3 -0.12 0.03 0.15 -0.04 2.97 2.99 1a2iA12 HIS 52 H 0.07 0.37 0.24 -0.55 8.41 8.55 1a2iA12 HIS 52 HA 0.11 0.24 0.98 -0.75 4.63 5.20 1a2iA12 HIS 52 HB2 0.22 0.12 0.14 -0.04 3.26 3.70 1a2iA12 HIS 52 HB3 0.31 -0.20 0.12 -0.04 3.20 3.38 1a2iA12 HIS 52 HD2 0.09 0.02 0.07 -0.04 6.97 7.10 1a2iA12 HIS 52 HE1 0.14 -0.00 -0.05 -0.04 7.75 7.79 1a2iA12 ASP 53 H 0.06 0.36 -0.25 -0.55 8.40 8.03 1a2iA12 ASP 53 HA 0.02 0.12 0.92 -0.75 4.63 4.94 1a2iA12 ASP 53 HB2 -0.02 0.06 -0.19 -0.04 2.71 2.52 1a2iA12 ASP 53 HB3 0.00 -0.08 0.03 -0.04 2.70 2.61 1a2iA12 SER 54 H 0.12 -0.05 0.06 -0.55 8.46 8.04 1a2iA12 SER 54 HA 0.05 0.34 0.86 -0.75 4.49 4.98 1a2iA12 SER 54 HB2 0.11 0.17 -0.35 -0.04 3.95 3.84 1a2iA12 SER 54 HB3 0.10 -0.34 -0.03 -0.04 3.93 3.62 1a2iA12 MET 55 H 0.10 -0.07 0.13 -0.55 8.47 8.08 1a2iA12 MET 55 HA 0.06 -0.01 0.31 -0.75 4.52 4.12 1a2iA12 MET 55 HB2 0.02 0.09 -0.55 -0.04 2.15 1.67 1a2iA12 MET 55 HB3 0.01 0.08 0.23 -0.04 2.03 2.31 1a2iA12 MET 55 HG2 0.01 0.07 0.02 -0.04 2.63 2.69 1a2iA12 MET 55 HG3 0.02 -0.02 0.07 -0.04 2.56 2.59 1a2iA12 MET 55 HE3 -0.01 -0.01 0.07 -0.04 2.10 2.10 1a2iA12 ASP 56 H 0.05 -0.26 -0.26 -0.55 8.40 7.38 1a2iA12 ASP 56 HA -0.00 0.37 0.90 -0.75 4.63 5.14 1a2iA12 ASP 56 HB2 0.02 -0.01 -0.20 -0.04 2.71 2.48 1a2iA12 ASP 56 HB3 0.01 -0.12 -0.39 -0.04 2.70 2.16 1a2iA12 LYS 57 H 0.04 -0.17 -0.00 -0.55 8.42 7.74 1a2iA12 LYS 57 HA -0.06 -0.10 0.35 -0.75 4.32 3.76 1a2iA12 LYS 57 HB2 -0.22 -0.03 -0.22 -0.04 1.87 1.35 1a2iA12 LYS 57 HB3 -0.20 0.30 0.15 -0.04 1.79 1.99 1a2iA12 LYS 57 HG2 -1.50 -0.08 -0.03 -0.04 1.46 -0.19 1a2iA12 LYS 57 HG3 -0.98 0.02 -0.03 -0.04 1.46 0.43 1a2iA12 LYS 57 HD2 -0.35 0.04 -0.04 -0.04 1.69 1.30 1a2iA12 LYS 57 HD3 -0.25 0.05 -0.12 -0.04 1.68 1.32 1a2iA12 LYS 57 HE2 -0.27 -0.07 -0.16 -0.04 2.99 2.44 1a2iA12 LYS 57 HE3 -0.55 0.02 -0.06 -0.04 2.99 2.36 1a2iA12 LYS 58 H -0.07 0.93 0.01 -0.55 8.42 8.74 1a2iA12 LYS 58 HA -0.00 0.11 0.61 -0.75 4.32 4.28 1a2iA12 LYS 58 HB2 -0.02 0.02 0.10 -0.04 1.87 1.94 1a2iA12 LYS 58 HB3 -0.06 -0.00 0.08 -0.04 1.79 1.78 1a2iA12 LYS 58 HG2 -0.02 -0.02 0.10 -0.04 1.46 1.47 1a2iA12 LYS 58 HG3 -0.02 -0.00 0.11 -0.04 1.46 1.51 1a2iA12 LYS 58 HD2 -0.05 -0.04 0.07 -0.04 1.69 1.63 1a2iA12 LYS 58 HD3 -0.06 0.23 0.17 -0.04 1.68 1.98 1a2iA12 LYS 58 HE2 -0.02 -0.01 0.06 -0.04 2.99 2.97 1a2iA12 LYS 58 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.95 1a2iA12 ASP 59 H 0.04 0.21 -0.32 -0.55 8.40 7.78 1a2iA12 ASP 59 HA -0.01 0.28 0.71 -0.75 4.63 4.86 1a2iA12 ASP 59 HB2 0.01 0.08 -0.33 -0.04 2.71 2.43 1a2iA12 ASP 59 HB3 0.02 -0.22 -0.12 -0.04 2.70 2.34 1a2iA12 LYS 60 H 0.03 -0.01 0.05 -0.55 8.42 7.93 1a2iA12 LYS 60 HA -0.32 -0.01 0.32 -0.75 4.32 3.57 1a2iA12 LYS 60 HB2 -0.14 0.29 0.20 -0.04 1.87 2.19 1a2iA12 LYS 60 HB3 -0.49 0.07 0.14 -0.04 1.79 1.47 1a2iA12 LYS 60 HG2 0.26 0.02 0.01 -0.04 1.46 1.71 1a2iA12 LYS 60 HG3 0.08 -0.13 -0.12 -0.04 1.46 1.25 1a2iA12 LYS 60 HD2 0.01 0.11 -0.20 -0.04 1.69 1.58 1a2iA12 LYS 60 HD3 0.07 0.03 -0.04 -0.04 1.68 1.71 1a2iA12 LYS 60 HE2 0.09 -0.04 -0.06 -0.04 2.99 2.95 1a2iA12 LYS 60 HE3 0.04 0.05 -0.11 -0.04 2.99 2.93 1a2iA12 SER 61 H -0.29 0.24 0.18 -0.55 8.46 8.04 1a2iA12 SER 61 HA -0.10 0.10 0.43 -0.75 4.49 4.16 1a2iA12 SER 61 HB2 -0.05 0.10 -0.16 -0.04 3.95 3.80 1a2iA12 SER 61 HB3 -0.05 -0.10 0.14 -0.04 3.93 3.88 1a2iA12 ALA 62 H -0.03 0.27 0.40 -0.55 8.40 8.48 1a2iA12 ALA 62 HA 0.23 0.08 0.29 -0.75 4.34 4.19 1a2iA12 ALA 62 HB3 0.11 0.04 -0.15 -0.04 1.41 1.37 1a2iA12 LYS 63 H 0.07 0.14 0.18 -0.55 8.42 8.25 1a2iA12 LYS 63 HA 0.15 0.27 0.44 -0.75 4.32 4.43 1a2iA12 LYS 63 HB2 0.06 -0.03 0.08 -0.04 1.87 1.94 1a2iA12 LYS 63 HB3 0.07 -0.05 0.01 -0.04 1.79 1.78 1a2iA12 LYS 63 HG2 0.03 -0.01 0.02 -0.04 1.46 1.45 1a2iA12 LYS 63 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1a2iA12 LYS 63 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.57 1a2iA12 LYS 63 HD3 -0.02 0.38 0.10 -0.04 1.68 2.10 1a2iA12 LYS 63 HE2 0.00 -0.06 0.00 -0.04 2.99 2.90 1a2iA12 LYS 63 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1a2iA12 GLY 64 H 0.11 0.28 -0.30 -0.55 8.43 7.97 1a2iA12 GLY 64 HA2 0.18 -0.15 0.42 -0.51 4.01 3.96 1a2iA12 GLY 64 HA3 0.16 -0.01 0.34 -0.51 4.01 4.00 1a2iA12 TYR 65 H 0.32 0.06 0.32 -0.55 8.29 8.45 1a2iA12 TYR 65 HA 0.01 0.22 0.39 -0.75 4.56 4.43 1a2iA12 TYR 65 HB2 0.13 0.38 0.14 -0.04 3.06 3.67 1a2iA12 TYR 65 HB3 0.12 -0.23 0.19 -0.04 2.98 3.02 1a2iA12 TYR 65 HD2 0.08 -0.01 -0.06 -0.04 7.15 7.12 1a2iA12 TYR 65 HE2 0.02 -0.04 -0.05 -0.04 6.85 6.74 1a2iA12 TYR 66 H 0.34 -0.02 -0.10 -0.55 8.29 7.97 1a2iA12 TYR 66 HA -0.06 0.21 0.49 -0.75 4.56 4.44 1a2iA12 TYR 66 HB2 0.12 0.06 0.08 -0.04 3.06 3.28 1a2iA12 TYR 66 HB3 0.10 -0.16 0.10 -0.04 2.98 2.97 1a2iA12 TYR 66 HD2 0.03 0.01 -0.15 -0.04 7.15 7.00 1a2iA12 TYR 66 HE2 -0.20 0.05 -0.02 -0.04 6.85 6.64 1a2iA12 HIS 67 H 0.20 0.36 -0.80 -0.55 8.41 7.63 1a2iA12 HIS 67 HA -0.01 0.11 0.87 -0.75 4.63 4.85 1a2iA12 HIS 67 HB2 0.12 -0.02 0.09 -0.04 3.26 3.42 1a2iA12 HIS 67 HB3 0.10 0.00 0.11 -0.04 3.20 3.37 1a2iA12 HIS 67 HD2 0.05 0.17 -0.34 -0.04 6.97 6.81 1a2iA12 HIS 67 HE1 0.02 0.14 -0.12 -0.04 7.75 7.75 1a2iA12 VAL 68 H -0.12 0.30 -0.10 -0.55 8.24 7.77 1a2iA12 VAL 68 HA -0.32 0.22 0.66 -0.75 4.13 3.94 1a2iA12 VAL 68 HB -0.31 0.03 0.16 -0.04 2.12 1.96 1a2iA12 VAL 68 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.88 1a2iA12 VAL 68 HG23 -0.52 0.09 0.07 -0.04 0.95 0.55 1a2iA12 MET 69 H -0.30 -0.07 -0.60 -0.55 8.47 6.95 1a2iA12 MET 69 HA -0.43 0.14 1.01 -0.75 4.52 4.49 1a2iA12 MET 69 HB2 -0.56 -0.00 -0.00 -0.04 2.15 1.55 1a2iA12 MET 69 HB3 -0.65 0.02 0.09 -0.04 2.03 1.46 1a2iA12 MET 69 HG2 -0.59 0.08 -0.19 -0.04 2.63 1.89 1a2iA12 MET 69 HG3 -0.88 -0.06 -0.04 -0.04 2.56 1.54 1a2iA12 MET 69 HE3 -0.33 0.02 -0.05 -0.04 2.10 1.71 1a2iA12 HIS 70 H -0.26 -0.04 -0.26 -0.55 8.41 7.31 1a2iA12 HIS 70 HA -0.21 0.14 0.88 -0.75 4.63 4.69 1a2iA12 HIS 70 HB2 -0.40 -0.04 0.15 -0.04 3.26 2.93 1a2iA12 HIS 70 HB3 -0.21 0.04 0.02 -0.04 3.20 3.00 1a2iA12 HIS 70 HD2 -0.09 0.06 -0.05 -0.04 6.97 6.84 1a2iA12 HIS 70 HE1 -0.22 -0.07 -0.01 -0.04 7.75 7.39 1a2iA12 ASP 71 H -0.14 0.04 0.17 -0.55 8.40 7.92 1a2iA12 ASP 71 HA -0.05 -0.03 0.35 -0.75 4.63 4.15 1a2iA12 ASP 71 HB2 -0.24 -0.12 0.30 -0.04 2.71 2.61 1a2iA12 ASP 71 HB3 -0.66 0.15 -0.03 -0.04 2.70 2.11 1a2iA12 LYS 72 H -0.04 -0.01 0.21 -0.55 8.42 8.02 1a2iA12 LYS 72 HA -0.08 0.16 0.95 -0.75 4.32 4.60 1a2iA12 LYS 72 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 1a2iA12 LYS 72 HB3 -0.03 0.03 0.10 -0.04 1.79 1.86 1a2iA12 LYS 72 HG2 -0.05 0.05 -0.23 -0.04 1.46 1.20 1a2iA12 LYS 72 HG3 -0.03 -0.08 -0.04 -0.04 1.46 1.27 1a2iA12 LYS 72 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1a2iA12 LYS 72 HD3 -0.01 0.07 -0.06 -0.04 1.68 1.63 1a2iA12 LYS 72 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1a2iA12 LYS 72 HE3 -0.01 0.03 -0.11 -0.04 2.99 2.87 1a2iA12 ASN 73 H -0.01 -0.06 0.09 -0.55 8.53 8.01 1a2iA12 ASN 73 HA -0.00 0.15 0.42 -0.75 4.76 4.57 1a2iA12 ASN 73 HB2 0.04 -0.09 0.19 -0.04 2.88 2.99 1a2iA12 ASN 73 HB3 0.04 0.04 0.21 -0.04 2.79 3.03 1a2iA12 ASN 73 HD21 0.00 0.05 0.01 -0.04 7.03 7.05 1a2iA12 ASN 73 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1a2iA12 THR 74 H -0.03 0.92 0.14 -0.55 8.28 8.77 1a2iA12 THR 74 HA 0.04 0.12 0.85 -0.75 4.39 4.65 1a2iA12 THR 74 HB 0.02 -0.11 0.01 -0.04 4.32 4.20 1a2iA12 THR 74 HG23 -0.27 0.02 -0.56 -0.04 1.22 0.36 1a2iA12 LYS 75 H -0.06 0.13 0.14 -0.55 8.42 8.08 1a2iA12 LYS 75 HA -0.19 0.08 0.42 -0.75 4.32 3.88 1a2iA12 LYS 75 HB2 -0.21 -0.01 0.12 -0.04 1.87 1.73 1a2iA12 LYS 75 HB3 -0.48 -0.01 0.09 -0.04 1.79 1.35 1a2iA12 LYS 75 HG2 -0.55 0.04 0.11 -0.04 1.46 1.01 1a2iA12 LYS 75 HG3 -0.29 -0.02 0.06 -0.04 1.46 1.17 1a2iA12 LYS 75 HD2 -0.88 -0.01 -0.03 -0.04 1.69 0.73 1a2iA12 LYS 75 HD3 -1.16 0.02 -0.06 -0.04 1.68 0.44 1a2iA12 LYS 75 HE2 -0.18 -0.01 0.01 -0.04 2.99 2.77 1a2iA12 LYS 75 HE3 -0.13 -0.01 0.00 -0.04 2.99 2.81 1a2iA12 PHE 76 H 0.00 -0.01 -0.28 -0.55 8.34 7.51 1a2iA12 PHE 76 HA -0.03 0.20 0.91 -0.75 4.62 4.95 1a2iA12 PHE 76 HB2 -0.09 -0.06 -0.03 -0.04 3.15 2.93 1a2iA12 PHE 76 HB3 -0.03 0.15 0.03 -0.04 3.06 3.17 1a2iA12 PHE 76 HD2 -0.11 -0.00 -0.01 -0.04 7.28 7.12 1a2iA12 PHE 76 HE2 -0.11 -0.01 -0.02 -0.04 7.38 7.19 1a2iA12 PHE 76 HZ -0.07 0.02 -0.02 -0.04 7.32 7.22 1a2iA12 LYS 77 H 0.16 0.17 0.15 -0.55 8.42 8.34 1a2iA12 LYS 77 HA 0.01 0.02 0.46 -0.75 4.32 4.07 1a2iA12 LYS 77 HB2 0.07 0.09 0.21 -0.04 1.87 2.20 1a2iA12 LYS 77 HB3 0.03 -0.01 0.00 -0.04 1.79 1.76 1a2iA12 LYS 77 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 1a2iA12 LYS 77 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 1a2iA12 LYS 77 HD2 0.06 0.00 0.06 -0.04 1.69 1.77 1a2iA12 LYS 77 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1a2iA12 LYS 77 HE2 0.07 -0.08 0.08 -0.04 2.99 3.03 1a2iA12 LYS 77 HE3 0.07 0.01 0.06 -0.04 2.99 3.08 1a2iA12 SER 78 H -0.05 0.07 0.25 -0.55 8.46 8.18 1a2iA12 SER 78 HA -0.13 0.33 0.82 -0.75 4.49 4.75 1a2iA12 SER 78 HB2 -0.22 -0.09 -0.27 -0.04 3.95 3.33 1a2iA12 SER 78 HB3 -0.15 0.12 0.05 -0.04 3.93 3.91 1a2iA12 CYS 79 H -0.27 0.34 0.13 -0.55 8.50 8.15 1a2iA12 CYS 79 HA -0.29 0.05 0.36 -0.75 4.58 3.95 1a2iA12 CYS 79 HB2 -0.43 0.26 0.27 -0.04 2.97 3.03 1a2iA12 CYS 79 HB3 -0.46 0.02 0.11 -0.04 2.97 2.59 1a2iA12 VAL 80 H -0.31 0.31 -0.18 -0.55 8.24 7.52 1a2iA12 VAL 80 HA -0.12 0.13 0.43 -0.75 4.13 3.81 1a2iA12 VAL 80 HB -0.13 0.20 0.10 -0.04 2.12 2.25 1a2iA12 VAL 80 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.89 1a2iA12 VAL 80 HG23 -0.17 0.05 0.17 -0.04 0.95 0.95 1a2iA12 GLY 81 H -0.13 0.02 -0.60 -0.55 8.43 7.17 1a2iA12 GLY 81 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 1a2iA12 GLY 81 HA3 -0.05 -0.04 0.35 -0.51 4.01 3.76 1a2iA12 CYS 82 H -0.02 1.05 0.03 -0.55 8.50 9.01 1a2iA12 CYS 82 HA 0.04 0.02 0.43 -0.75 4.58 4.31 1a2iA12 CYS 82 HB2 0.04 -0.02 0.03 -0.04 2.97 2.98 1a2iA12 CYS 82 HB3 0.10 0.10 0.05 -0.04 2.97 3.19 1a2iA12 HIS 83 H 0.13 0.72 -0.11 -0.55 8.41 8.61 1a2iA12 HIS 83 HA -0.00 -0.05 0.37 -0.75 4.63 4.19 1a2iA12 HIS 83 HB2 -0.03 0.05 0.18 -0.04 3.26 3.42 1a2iA12 HIS 83 HB3 -0.02 -0.14 -0.18 -0.04 3.20 2.81 1a2iA12 HIS 83 HD2 0.05 -0.10 0.00 -0.04 6.97 6.88 1a2iA12 HIS 83 HE1 0.02 -0.04 0.04 -0.04 7.75 7.73 1a2iA12 VAL 84 H 0.07 0.97 -0.21 -0.55 8.24 8.51 1a2iA12 VAL 84 HA 0.03 -0.04 0.34 -0.75 4.13 3.70 1a2iA12 VAL 84 HB 0.01 0.22 0.18 -0.04 2.12 2.49 1a2iA12 VAL 84 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.85 1a2iA12 VAL 84 HG23 0.01 -0.08 -0.05 -0.04 0.95 0.80 1a2iA12 GLU 85 H 0.03 0.39 -0.32 -0.55 8.60 8.16 1a2iA12 GLU 85 HA 0.01 0.03 0.52 -0.75 4.29 4.09 1a2iA12 GLU 85 HB2 0.02 0.09 0.23 -0.04 2.09 2.39 1a2iA12 GLU 85 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.91 1a2iA12 GLU 85 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1a2iA12 GLU 85 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1a2iA12 VAL 86 H 0.02 0.54 -0.05 -0.55 8.24 8.20 1a2iA12 VAL 86 HA -0.02 0.04 0.50 -0.75 4.13 3.91 1a2iA12 VAL 86 HB -0.06 0.01 0.17 -0.04 2.12 2.20 1a2iA12 VAL 86 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.71 1a2iA12 VAL 86 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.80 1a2iA12 ALA 87 H -0.02 1.12 0.12 -0.55 8.40 9.07 1a2iA12 ALA 87 HA -0.04 -0.05 0.33 -0.75 4.34 3.82 1a2iA12 ALA 87 HB3 -0.02 -0.04 -0.19 -0.04 1.41 1.13 1a2iA12 GLY 88 H -0.00 0.16 -0.90 -0.55 8.43 7.15 1a2iA12 GLY 88 HA2 -0.00 0.10 0.29 -0.51 4.01 3.89 1a2iA12 GLY 88 HA3 -0.01 -0.03 0.23 -0.51 4.01 3.69 1a2iA12 ALA 89 H -0.01 0.13 0.11 -0.55 8.40 8.08 1a2iA12 ALA 89 HA -0.00 0.13 0.83 -0.75 4.34 4.53 1a2iA12 ALA 89 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.51 1a2iA12 ASP 90 H -0.00 0.36 -0.31 -0.55 8.40 7.90 1a2iA12 ASP 90 HA -0.01 0.10 0.69 -0.75 4.63 4.66 1a2iA12 ASP 90 HB2 -0.01 0.18 -0.20 -0.04 2.71 2.64 1a2iA12 ASP 90 HB3 -0.02 -0.05 0.19 -0.04 2.70 2.78 1a2iA12 ALA 91 H -0.00 0.23 0.05 -0.55 8.40 8.13 1a2iA12 ALA 91 HA 0.00 0.12 0.30 -0.75 4.34 4.00 1a2iA12 ALA 91 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1a2iA12 ALA 92 H -0.01 0.10 -0.22 -0.55 8.40 7.73 1a2iA12 ALA 92 HA -0.00 0.11 0.31 -0.75 4.34 3.99 1a2iA12 ALA 92 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1a2iA12 LYS 93 H -0.02 0.18 -0.10 -0.55 8.42 7.92 1a2iA12 LYS 93 HA -0.03 0.01 0.51 -0.75 4.32 4.06 1a2iA12 LYS 93 HB2 -0.03 0.18 0.17 -0.04 1.87 2.14 1a2iA12 LYS 93 HB3 -0.05 -0.01 0.06 -0.04 1.79 1.74 1a2iA12 LYS 93 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.34 1a2iA12 LYS 93 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 1a2iA12 LYS 93 HD2 -0.09 -0.01 -0.09 -0.04 1.69 1.46 1a2iA12 LYS 93 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.51 1a2iA12 LYS 93 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1a2iA12 LYS 93 HE3 -0.04 0.10 -0.01 -0.04 2.99 3.00 1a2iA12 LYS 94 H -0.01 0.85 -0.19 -0.55 8.42 8.52 1a2iA12 LYS 94 HA 0.01 0.02 0.39 -0.75 4.32 3.98 1a2iA12 LYS 94 HB2 0.00 0.00 -0.30 -0.04 1.87 1.53 1a2iA12 LYS 94 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 1a2iA12 LYS 94 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1a2iA12 LYS 94 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 1a2iA12 LYS 94 HD2 0.01 0.26 0.00 -0.04 1.69 1.92 1a2iA12 LYS 94 HD3 0.00 -0.16 -0.11 -0.04 1.68 1.37 1a2iA12 LYS 94 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1a2iA12 LYS 94 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1a2iA12 LYS 95 H 0.00 0.35 -0.65 -0.55 8.42 7.56 1a2iA12 LYS 95 HA 0.03 0.10 0.79 -0.75 4.32 4.47 1a2iA12 LYS 95 HB2 0.01 0.03 -0.13 -0.04 1.87 1.75 1a2iA12 LYS 95 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 1a2iA12 LYS 95 HG2 0.02 0.07 0.11 -0.04 1.46 1.62 1a2iA12 LYS 95 HG3 0.02 -0.03 0.11 -0.04 1.46 1.52 1a2iA12 LYS 95 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 1a2iA12 LYS 95 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1a2iA12 LYS 95 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1a2iA12 LYS 95 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 1a2iA12 ASP 96 H 0.00 0.03 0.07 -0.55 8.40 7.95 1a2iA12 ASP 96 HA 0.01 0.19 1.09 -0.75 4.63 5.17 1a2iA12 ASP 96 HB2 -0.02 0.11 0.06 -0.04 2.71 2.83 1a2iA12 ASP 96 HB3 -0.03 -0.02 -0.02 -0.04 2.70 2.58 1a2iA12 LEU 97 H 0.00 0.87 0.39 -0.55 8.37 9.08 1a2iA12 LEU 97 HA 0.06 0.15 0.93 -0.75 4.35 4.74 1a2iA12 LEU 97 HB2 -0.05 0.18 0.12 -0.04 1.64 1.84 1a2iA12 LEU 97 HB3 -0.28 -0.05 0.08 -0.04 1.64 1.35 1a2iA12 LEU 97 HG -0.13 -0.09 -0.00 -0.04 1.64 1.38 1a2iA12 LEU 97 HD13 -0.25 0.00 -0.02 -0.04 0.93 0.62 1a2iA12 LEU 97 HD23 -0.31 0.01 -0.04 -0.04 0.89 0.50 1a2iA12 THR 98 H 0.05 0.11 -0.09 -0.55 8.28 7.79 1a2iA12 THR 98 HA 0.06 0.18 0.75 -0.75 4.39 4.63 1a2iA12 THR 98 HB 0.04 -0.03 0.12 -0.04 4.32 4.40 1a2iA12 THR 98 HG23 0.07 -0.01 -0.32 -0.04 1.22 0.93 1a2iA12 GLY 99 H 0.05 -0.06 -0.60 -0.55 8.43 7.28 1a2iA12 GLY 99 HA2 0.05 0.09 0.50 -0.51 4.01 4.14 1a2iA12 GLY 99 HA3 0.05 0.37 0.07 -0.51 4.01 3.99 1a2iA12 CYS 100 H 0.06 0.11 0.15 -0.55 8.50 8.28 1a2iA12 CYS 100 HA 0.15 0.13 0.55 -0.75 4.58 4.66 1a2iA12 CYS 100 HB2 0.04 -0.03 0.18 -0.04 2.97 3.12 1a2iA12 CYS 100 HB3 0.04 -0.02 -0.01 -0.04 2.97 2.95 1a2iA12 LYS 101 H 0.05 0.15 0.10 -0.55 8.42 8.16 1a2iA12 LYS 101 HA 0.08 0.14 0.83 -0.75 4.32 4.62 1a2iA12 LYS 101 HB2 0.02 -0.02 -0.10 -0.04 1.87 1.73 1a2iA12 LYS 101 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 1a2iA12 LYS 101 HG2 0.03 0.02 -0.03 -0.04 1.46 1.44 1a2iA12 LYS 101 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1a2iA12 LYS 101 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1a2iA12 LYS 101 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 1a2iA12 LYS 101 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1a2iA12 LYS 101 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1a2iA12 LYS 102 H 0.06 0.06 -0.03 -0.55 8.42 7.96 1a2iA12 LYS 102 HA 0.04 0.05 0.37 -0.75 4.32 4.03 1a2iA12 LYS 102 HB2 0.03 0.19 -0.04 -0.04 1.87 2.01 1a2iA12 LYS 102 HB3 0.02 -0.01 0.23 -0.04 1.79 1.99 1a2iA12 LYS 102 HG2 0.03 -0.04 -0.03 -0.04 1.46 1.38 1a2iA12 LYS 102 HG3 0.02 -0.03 -0.09 -0.04 1.46 1.32 1a2iA12 LYS 102 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 1a2iA12 LYS 102 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 1a2iA12 LYS 102 HE2 0.03 0.08 0.07 -0.04 2.99 3.12 1a2iA12 LYS 102 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 1a2iA12 SER 103 H 0.07 0.70 0.08 -0.55 8.46 8.76 1a2iA12 SER 103 HA 0.03 0.28 1.00 -0.75 4.49 5.04 1a2iA12 SER 103 HB2 0.04 -0.24 0.01 -0.04 3.95 3.72 1a2iA12 SER 103 HB3 0.04 0.27 -0.09 -0.04 3.93 4.12 1a2iA12 LYS 104 H 0.02 0.38 0.24 -0.55 8.42 8.51 1a2iA12 LYS 104 HA 0.00 0.09 0.50 -0.75 4.32 4.16 1a2iA12 LYS 104 HB2 0.01 0.18 0.21 -0.04 1.87 2.22 1a2iA12 LYS 104 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 1a2iA12 LYS 104 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.39 1a2iA12 LYS 104 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 1a2iA12 LYS 104 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 1a2iA12 LYS 104 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 1a2iA12 LYS 104 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1a2iA12 LYS 104 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1a2iA12 CYS 105 H -0.01 0.03 -0.15 -0.55 8.50 7.82 1a2iA12 CYS 105 HA -0.07 0.11 0.61 -0.75 4.58 4.48 1a2iA12 CYS 105 HB2 -0.18 0.02 0.06 -0.04 2.97 2.83 1a2iA12 CYS 105 HB3 -0.38 -0.02 -0.02 -0.04 2.97 2.51 1a2iA12 HIS 106 H -0.01 0.09 -0.09 -0.55 8.41 7.86 1a2iA12 HIS 106 HA 0.04 0.22 0.84 -0.75 4.63 4.99 1a2iA12 HIS 106 HB2 0.05 0.23 0.08 -0.04 3.26 3.58 1a2iA12 HIS 106 HB3 0.05 -0.11 0.08 -0.04 3.20 3.18 1a2iA12 HIS 106 HD2 0.09 0.13 0.07 -0.04 6.97 7.21 1a2iA12 HIS 106 HE1 0.12 0.12 -0.09 -0.04 7.75 7.85 1a2iA12 GLU 107 H 0.13 0.18 0.06 -0.55 8.60 8.43 1a2iA12 GLU 107 HA 0.06 0.16 0.81 -0.75 4.29 4.57 1a2iA12 GLU 107 HB2 0.05 0.01 0.01 -0.04 2.09 2.13 1a2iA12 GLU 107 HB3 0.04 -0.02 0.04 -0.04 1.99 2.02 1a2iA12 GLU 107 HG2 0.04 0.18 -0.12 -0.04 2.34 2.40 1a2iA12 GLU 107 HG3 0.04 0.05 -0.57 -0.04 2.34 1.82