============================================================================= 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 -4.748 1.449 3.886 -99.200 -91.000 HIS 22 0.900 -4.772 3.108 8.663 -99.200 -91.000 HIS 25 0.900 -6.386 -2.665 4.245 -99.200 -91.000 HIS 34 0.900 1.714 2.016 9.273 -99.200 -91.000 HIS 35 0.900 8.723 -1.147 6.035 -99.200 -91.000 TYR 43 0.840 1.276 2.233 14.843 -99.200 -91.000 HIS 52 0.900 8.995 2.765 0.735 -99.200 -91.000 TYR 65 0.840 4.004 6.556 -2.816 -99.200 -91.000 TYR 66 0.840 4.088 1.922 -10.239 -99.200 -91.000 HIS 67 0.900 9.381 -2.502 -5.542 -99.200 -91.000 HIS 70 0.900 1.101 -0.049 -7.828 -99.200 -91.000 PHE 76 1.000 9.939 -5.068 5.012 -99.200 -91.000 HIS 83 0.900 -5.344 -5.247 -1.731 -99.200 -91.000 HIS 106 0.900 -4.580 3.008 -9.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a2iA11 ALA 1 HA -0.08 -0.04 0.20 -0.75 4.34 3.66 1a2iA11 ALA 1 HB3 0.08 -0.02 0.05 -0.04 1.41 1.47 1a2iA11 PRO 2 HA 0.05 0.08 0.50 -0.51 4.44 4.55 1a2iA11 PRO 2 HB2 0.05 0.09 0.12 -0.04 2.28 2.51 1a2iA11 PRO 2 HB3 0.03 -0.02 0.12 -0.04 2.02 2.10 1a2iA11 PRO 2 HG2 0.18 0.04 0.02 -0.04 2.03 2.23 1a2iA11 PRO 2 HG3 0.00 -0.00 0.07 -0.04 2.03 2.05 1a2iA11 PRO 2 HD2 0.02 0.03 0.10 -0.04 3.68 3.79 1a2iA11 PRO 2 HD3 -0.09 0.17 0.15 -0.04 3.65 3.83 1a2iA11 LYS 3 H 0.02 0.05 0.14 -0.55 8.42 8.08 1a2iA11 LYS 3 HA -0.02 0.15 0.68 -0.75 4.32 4.37 1a2iA11 LYS 3 HB2 -0.00 -0.05 0.12 -0.04 1.87 1.89 1a2iA11 LYS 3 HB3 -0.02 0.12 0.01 -0.04 1.79 1.86 1a2iA11 LYS 3 HG2 -0.02 -0.05 0.09 -0.04 1.46 1.44 1a2iA11 LYS 3 HG3 -0.01 0.06 0.01 -0.04 1.46 1.48 1a2iA11 LYS 3 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1a2iA11 LYS 3 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 1a2iA11 LYS 3 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.92 1a2iA11 LYS 3 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1a2iA11 ALA 4 H -0.09 0.05 0.13 -0.55 8.40 7.95 1a2iA11 ALA 4 HA -0.30 0.10 0.41 -0.75 4.34 3.80 1a2iA11 ALA 4 HB3 -0.19 -0.01 0.07 -0.04 1.41 1.24 1a2iA11 PRO 5 HA -0.06 0.09 0.51 -0.51 4.44 4.47 1a2iA11 PRO 5 HB2 0.00 0.05 0.03 -0.04 2.28 2.33 1a2iA11 PRO 5 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 1a2iA11 PRO 5 HG2 -0.12 0.00 0.02 -0.04 2.03 1.89 1a2iA11 PRO 5 HG3 -0.11 0.05 0.03 -0.04 2.03 1.96 1a2iA11 PRO 5 HD2 -1.12 0.02 0.18 -0.04 3.68 2.71 1a2iA11 PRO 5 HD3 -0.44 0.17 0.20 -0.04 3.65 3.54 1a2iA11 ALA 6 H 0.00 0.06 0.13 -0.55 8.40 8.04 1a2iA11 ALA 6 HA 0.01 0.05 0.34 -0.75 4.34 3.99 1a2iA11 ALA 6 HB3 0.02 0.04 0.14 -0.04 1.41 1.56 1a2iA11 ASP 7 H 0.03 0.09 0.16 -0.55 8.40 8.12 1a2iA11 ASP 7 HA 0.06 0.13 0.81 -0.75 4.63 4.88 1a2iA11 ASP 7 HB2 0.01 -0.08 0.21 -0.04 2.71 2.81 1a2iA11 ASP 7 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 1a2iA11 GLY 8 H 0.03 0.15 0.19 -0.55 8.43 8.25 1a2iA11 GLY 8 HA2 0.03 0.04 0.28 -0.51 4.01 3.86 1a2iA11 GLY 8 HA3 0.03 0.08 0.45 -0.51 4.01 4.06 1a2iA11 LEU 9 H 0.10 0.12 -0.15 -0.55 8.37 7.89 1a2iA11 LEU 9 HA 0.09 0.11 0.49 -0.75 4.35 4.28 1a2iA11 LEU 9 HB2 0.15 0.10 -0.08 -0.04 1.64 1.77 1a2iA11 LEU 9 HB3 0.24 -0.02 0.05 -0.04 1.64 1.86 1a2iA11 LEU 9 HG 0.18 0.01 -0.08 -0.04 1.64 1.71 1a2iA11 LEU 9 HD13 0.19 -0.04 -0.12 -0.04 0.93 0.92 1a2iA11 LEU 9 HD23 0.09 -0.00 -0.26 -0.04 0.89 0.68 1a2iA11 LYS 10 H 0.06 0.28 0.32 -0.55 8.42 8.53 1a2iA11 LYS 10 HA 0.08 0.24 1.15 -0.75 4.32 5.03 1a2iA11 LYS 10 HB2 0.05 -0.04 -0.04 -0.04 1.87 1.80 1a2iA11 LYS 10 HB3 0.05 0.02 0.12 -0.04 1.79 1.94 1a2iA11 LYS 10 HG2 0.05 -0.11 -0.41 -0.04 1.46 0.96 1a2iA11 LYS 10 HG3 0.06 0.09 -0.11 -0.04 1.46 1.46 1a2iA11 LYS 10 HD2 0.05 -0.02 -0.13 -0.04 1.69 1.54 1a2iA11 LYS 10 HD3 0.04 0.02 -0.10 -0.04 1.68 1.60 1a2iA11 LYS 10 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1a2iA11 LYS 10 HE3 0.04 0.01 -0.03 -0.04 2.99 2.96 1a2iA11 MET 11 H 0.07 0.61 0.33 -0.55 8.47 8.93 1a2iA11 MET 11 HA 0.06 0.21 1.04 -0.75 4.52 5.08 1a2iA11 MET 11 HB2 0.16 -0.07 0.05 -0.04 2.15 2.25 1a2iA11 MET 11 HB3 0.08 0.04 -0.02 -0.04 2.03 2.08 1a2iA11 MET 11 HG2 0.03 0.07 0.03 -0.04 2.63 2.72 1a2iA11 MET 11 HG3 0.07 -0.03 0.33 -0.04 2.56 2.89 1a2iA11 MET 11 HE3 -0.05 -0.00 0.00 -0.04 2.10 2.01 1a2iA11 GLU 12 H 0.05 0.27 0.02 -0.55 8.60 8.39 1a2iA11 GLU 12 HA 0.08 0.16 0.95 -0.75 4.29 4.72 1a2iA11 GLU 12 HB2 0.05 -0.01 0.01 -0.04 2.09 2.09 1a2iA11 GLU 12 HB3 0.03 0.02 0.19 -0.04 1.99 2.20 1a2iA11 GLU 12 HG2 0.05 0.10 0.00 -0.04 2.34 2.45 1a2iA11 GLU 12 HG3 0.04 -0.00 0.01 -0.04 2.34 2.34 1a2iA11 ALA 13 H 0.09 0.23 -0.18 -0.55 8.40 7.99 1a2iA11 ALA 13 HA -0.04 0.22 0.77 -0.75 4.34 4.54 1a2iA11 ALA 13 HB3 -0.25 -0.01 0.02 -0.04 1.41 1.13 1a2iA11 THR 14 H 0.10 0.12 -0.07 -0.55 8.28 7.88 1a2iA11 THR 14 HA 0.05 0.23 0.77 -0.75 4.39 4.69 1a2iA11 THR 14 HB 0.12 -0.07 0.12 -0.04 4.32 4.45 1a2iA11 THR 14 HG23 0.23 -0.03 -0.31 -0.04 1.22 1.06 1a2iA11 LYS 15 H 0.04 0.14 0.11 -0.55 8.42 8.16 1a2iA11 LYS 15 HA 0.03 0.13 0.38 -0.75 4.32 4.11 1a2iA11 LYS 15 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1a2iA11 LYS 15 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1a2iA11 LYS 15 HG2 0.01 0.02 0.08 -0.04 1.46 1.53 1a2iA11 LYS 15 HG3 0.01 0.03 0.11 -0.04 1.46 1.56 1a2iA11 LYS 15 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1a2iA11 LYS 15 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 1a2iA11 LYS 15 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1a2iA11 LYS 15 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.96 1a2iA11 GLN 16 H 0.10 -0.08 -0.61 -0.55 8.47 7.33 1a2iA11 GLN 16 HA 0.09 0.29 1.01 -0.75 4.36 4.98 1a2iA11 GLN 16 HB2 0.15 -0.07 0.11 -0.04 2.15 2.30 1a2iA11 GLN 16 HB3 0.05 0.08 0.03 -0.04 2.02 2.13 1a2iA11 GLN 16 HG2 0.02 -0.16 -0.50 -0.04 2.40 1.71 1a2iA11 GLN 16 HG3 -0.03 -0.03 -0.06 -0.04 2.39 2.23 1a2iA11 GLN 16 HE21 -0.40 -0.00 -0.01 -0.04 6.97 6.52 1a2iA11 GLN 16 HE22 -0.14 -0.00 -0.00 -0.04 7.69 7.50 1a2iA11 PRO 17 HA 0.12 0.18 0.64 -0.51 4.44 4.86 1a2iA11 PRO 17 HB2 0.07 0.02 -0.09 -0.04 2.28 2.24 1a2iA11 PRO 17 HB3 0.07 -0.04 0.02 -0.04 2.02 2.03 1a2iA11 PRO 17 HG2 0.07 0.01 0.01 -0.04 2.03 2.08 1a2iA11 PRO 17 HG3 0.06 0.05 0.02 -0.04 2.03 2.11 1a2iA11 PRO 17 HD2 0.10 0.06 0.21 -0.04 3.68 4.00 1a2iA11 PRO 17 HD3 0.07 0.31 -0.10 -0.04 3.65 3.89 1a2iA11 VAL 18 H 0.07 0.24 0.26 -0.55 8.24 8.27 1a2iA11 VAL 18 HA 0.02 0.29 0.76 -0.75 4.13 4.45 1a2iA11 VAL 18 HB -0.00 -0.07 0.04 -0.04 2.12 2.04 1a2iA11 VAL 18 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.79 1a2iA11 VAL 18 HG23 -0.13 0.08 -0.25 -0.04 0.95 0.62 1a2iA11 VAL 19 H 0.02 0.37 0.18 -0.55 8.24 8.26 1a2iA11 VAL 19 HA 0.07 0.14 0.96 -0.75 4.13 4.56 1a2iA11 VAL 19 HB 0.03 0.08 0.12 -0.04 2.12 2.31 1a2iA11 VAL 19 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 1a2iA11 VAL 19 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.72 1a2iA11 PHE 20 H 0.18 0.75 0.24 -0.55 8.34 8.95 1a2iA11 PHE 20 HA -0.02 0.19 0.89 -0.75 4.62 4.93 1a2iA11 PHE 20 HB2 -0.09 -0.03 -0.00 -0.04 3.15 2.98 1a2iA11 PHE 20 HB3 -0.05 0.10 0.08 -0.04 3.06 3.14 1a2iA11 PHE 20 HD2 -0.20 -0.01 -0.10 -0.04 7.28 6.93 1a2iA11 PHE 20 HE2 -1.12 -0.02 -0.05 -0.04 7.38 6.16 1a2iA11 PHE 20 HZ -0.80 -0.01 0.03 -0.04 7.32 6.50 1a2iA11 ASN 21 H -1.41 0.30 0.22 -0.55 8.53 7.10 1a2iA11 ASN 21 HA -0.13 0.16 0.94 -0.75 4.76 4.97 1a2iA11 ASN 21 HB2 -0.25 0.06 0.03 -0.04 2.88 2.68 1a2iA11 ASN 21 HB3 -0.14 -0.17 0.06 -0.04 2.79 2.50 1a2iA11 ASN 21 HD21 -0.13 -0.01 -0.34 -0.04 7.03 6.52 1a2iA11 ASN 21 HD22 -0.04 0.08 -0.25 -0.04 7.74 7.48 1a2iA11 HIS 22 H 0.05 0.21 0.19 -0.55 8.41 8.31 1a2iA11 HIS 22 HA -0.01 0.22 0.88 -0.75 4.63 4.97 1a2iA11 HIS 22 HB2 0.03 0.16 0.07 -0.04 3.26 3.48 1a2iA11 HIS 22 HB3 0.02 0.04 0.03 -0.04 3.20 3.25 1a2iA11 HIS 22 HD2 0.11 0.03 0.03 -0.04 6.97 7.09 1a2iA11 HIS 22 HE1 0.19 -0.01 -0.07 -0.04 7.75 7.81 1a2iA11 SER 23 H -0.01 0.01 0.07 -0.55 8.46 7.99 1a2iA11 SER 23 HA 0.01 0.22 0.53 -0.75 4.49 4.49 1a2iA11 SER 23 HB2 0.00 0.01 0.08 -0.04 3.95 4.01 1a2iA11 SER 23 HB3 -0.03 -0.01 0.02 -0.04 3.93 3.87 1a2iA11 THR 24 H -0.10 -0.04 -0.66 -0.55 8.28 6.93 1a2iA11 THR 24 HA -0.14 0.24 0.82 -0.75 4.39 4.56 1a2iA11 THR 24 HB -0.26 0.02 -0.03 -0.04 4.32 4.01 1a2iA11 THR 24 HG23 -0.35 0.02 -0.02 -0.04 1.22 0.83 1a2iA11 HIS 25 H 0.00 0.07 -0.24 -0.55 8.41 7.70 1a2iA11 HIS 25 HA -0.04 0.18 0.77 -0.75 4.63 4.79 1a2iA11 HIS 25 HB2 -0.03 0.07 0.15 -0.04 3.26 3.41 1a2iA11 HIS 25 HB3 0.04 -0.00 0.15 -0.04 3.20 3.34 1a2iA11 HIS 25 HD2 0.09 0.01 -0.03 -0.04 6.97 6.99 1a2iA11 HIS 25 HE1 -0.29 -0.03 0.03 -0.04 7.75 7.42 1a2iA11 LYS 26 H -0.02 0.14 -0.76 -0.55 8.42 7.23 1a2iA11 LYS 26 HA 0.05 0.17 0.46 -0.75 4.32 4.24 1a2iA11 LYS 26 HB2 -0.01 -0.02 -0.02 -0.04 1.87 1.79 1a2iA11 LYS 26 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 1a2iA11 LYS 26 HG2 0.02 0.11 0.07 -0.04 1.46 1.63 1a2iA11 LYS 26 HG3 -0.01 -0.20 -0.37 -0.04 1.46 0.84 1a2iA11 LYS 26 HD2 -0.01 -0.02 0.16 -0.04 1.69 1.78 1a2iA11 LYS 26 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1a2iA11 LYS 26 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1a2iA11 LYS 26 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 1a2iA11 SER 27 H -0.01 0.11 -0.14 -0.55 8.46 7.86 1a2iA11 SER 27 HA 0.01 0.10 0.35 -0.75 4.49 4.19 1a2iA11 SER 27 HB2 -0.00 0.01 0.07 -0.04 3.95 3.98 1a2iA11 SER 27 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.91 1a2iA11 VAL 28 H 0.05 0.04 -1.00 -0.55 8.24 6.79 1a2iA11 VAL 28 HA 0.06 0.06 0.62 -0.75 4.13 4.10 1a2iA11 VAL 28 HB 0.16 0.21 0.05 -0.04 2.12 2.50 1a2iA11 VAL 28 HG13 0.10 0.02 -0.07 -0.04 0.97 0.98 1a2iA11 VAL 28 HG23 0.11 -0.03 -0.08 -0.04 0.95 0.90 1a2iA11 LYS 29 H 0.06 0.10 0.14 -0.55 8.42 8.15 1a2iA11 LYS 29 HA 0.05 0.17 0.52 -0.75 4.32 4.31 1a2iA11 LYS 29 HB2 0.05 0.06 0.14 -0.04 1.87 2.08 1a2iA11 LYS 29 HB3 0.06 -0.14 -0.02 -0.04 1.79 1.65 1a2iA11 LYS 29 HG2 0.05 0.02 0.01 -0.04 1.46 1.50 1a2iA11 LYS 29 HG3 0.05 -0.00 0.08 -0.04 1.46 1.54 1a2iA11 LYS 29 HD2 0.04 0.07 -0.07 -0.04 1.69 1.69 1a2iA11 LYS 29 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 1a2iA11 LYS 29 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 1a2iA11 LYS 29 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.96 1a2iA11 CYS 30 H 0.06 0.25 0.20 -0.55 8.50 8.46 1a2iA11 CYS 30 HA 0.12 0.11 0.39 -0.75 4.58 4.44 1a2iA11 CYS 30 HB2 0.11 0.02 0.01 -0.04 2.97 3.08 1a2iA11 CYS 30 HB3 -0.13 0.03 0.09 -0.04 2.97 2.92 1a2iA11 GLY 31 H 0.09 0.05 -0.37 -0.55 8.43 7.65 1a2iA11 GLY 31 HA2 0.11 0.27 0.23 -0.51 4.01 4.11 1a2iA11 GLY 31 HA3 0.09 0.03 0.15 -0.51 4.01 3.76 1a2iA11 ASP 32 H 0.07 0.59 -0.65 -0.55 8.40 7.86 1a2iA11 ASP 32 HA 0.07 0.08 0.47 -0.75 4.63 4.50 1a2iA11 ASP 32 HB2 0.06 -0.16 0.13 -0.04 2.71 2.70 1a2iA11 ASP 32 HB3 0.05 0.08 0.01 -0.04 2.70 2.79 1a2iA11 CYS 33 H -0.00 0.16 -0.20 -0.55 8.50 7.91 1a2iA11 CYS 33 HA -0.13 0.24 0.88 -0.75 4.58 4.82 1a2iA11 CYS 33 HB2 -0.18 0.02 0.11 -0.04 2.97 2.88 1a2iA11 CYS 33 HB3 -0.47 -0.01 -0.01 -0.04 2.97 2.44 1a2iA11 HIS 34 H -0.01 0.42 0.16 -0.55 8.41 8.43 1a2iA11 HIS 34 HA -0.21 0.04 0.55 -0.75 4.63 4.26 1a2iA11 HIS 34 HB2 0.09 0.07 0.23 -0.04 3.26 3.61 1a2iA11 HIS 34 HB3 0.04 0.22 0.33 -0.04 3.20 3.75 1a2iA11 HIS 34 HD2 -0.02 0.00 0.15 -0.04 6.97 7.07 1a2iA11 HIS 34 HE1 0.04 0.10 -0.03 -0.04 7.75 7.81 1a2iA11 HIS 35 H -0.26 0.60 -0.41 -0.55 8.41 7.80 1a2iA11 HIS 35 HA -0.14 0.18 0.20 -0.75 4.63 4.12 1a2iA11 HIS 35 HB2 -1.18 0.01 -0.01 -0.04 3.26 2.05 1a2iA11 HIS 35 HB3 -0.73 0.05 0.00 -0.04 3.20 2.48 1a2iA11 HIS 35 HD2 -0.34 0.09 0.04 -0.04 6.97 6.71 1a2iA11 HIS 35 HE1 -0.07 -0.05 -0.12 -0.04 7.75 7.46 1a2iA11 PRO 36 HA 0.03 0.26 0.57 -0.51 4.44 4.79 1a2iA11 PRO 36 HB2 0.08 -0.13 -0.15 -0.04 2.28 2.03 1a2iA11 PRO 36 HB3 0.05 0.04 -0.18 -0.04 2.02 1.89 1a2iA11 PRO 36 HG2 0.14 -0.02 0.07 -0.04 2.03 2.19 1a2iA11 PRO 36 HG3 0.10 0.03 0.03 -0.04 2.03 2.14 1a2iA11 PRO 36 HD2 0.13 0.05 0.16 -0.04 3.68 3.98 1a2iA11 PRO 36 HD3 0.08 0.22 0.18 -0.04 3.65 4.09 1a2iA11 VAL 37 H 0.03 0.49 0.29 -0.55 8.24 8.51 1a2iA11 VAL 37 HA 0.12 0.13 0.89 -0.75 4.13 4.52 1a2iA11 VAL 37 HB 0.03 0.04 0.17 -0.04 2.12 2.31 1a2iA11 VAL 37 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.86 1a2iA11 VAL 37 HG23 0.17 0.05 -0.14 -0.04 0.95 0.98 1a2iA11 ASN 38 H 0.08 0.25 0.12 -0.55 8.53 8.43 1a2iA11 ASN 38 HA 0.04 0.03 0.33 -0.75 4.76 4.41 1a2iA11 ASN 38 HB2 0.02 0.03 -0.39 -0.04 2.88 2.51 1a2iA11 ASN 38 HB3 0.02 0.02 0.20 -0.04 2.79 2.99 1a2iA11 ASN 38 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 1a2iA11 ASN 38 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 1a2iA11 GLY 39 H 0.06 0.06 -0.86 -0.55 8.43 7.14 1a2iA11 GLY 39 HA2 0.05 0.02 0.15 -0.51 4.01 3.72 1a2iA11 GLY 39 HA3 0.03 0.19 0.72 -0.51 4.01 4.44 1a2iA11 LYS 40 H 0.02 0.27 -0.31 -0.55 8.42 7.84 1a2iA11 LYS 40 HA -0.01 0.18 0.89 -0.75 4.32 4.64 1a2iA11 LYS 40 HB2 -0.03 0.02 0.03 -0.04 1.87 1.85 1a2iA11 LYS 40 HB3 -0.01 -0.01 -0.11 -0.04 1.79 1.63 1a2iA11 LYS 40 HG2 -0.00 0.31 0.11 -0.04 1.46 1.84 1a2iA11 LYS 40 HG3 -0.03 -0.03 -0.34 -0.04 1.46 1.02 1a2iA11 LYS 40 HD2 -0.03 0.00 -0.08 -0.04 1.69 1.54 1a2iA11 LYS 40 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 1a2iA11 LYS 40 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1a2iA11 LYS 40 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.82 1a2iA11 GLU 41 H -0.04 0.18 0.15 -0.55 8.60 8.34 1a2iA11 GLU 41 HA -0.02 0.22 0.93 -0.75 4.29 4.67 1a2iA11 GLU 41 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 1a2iA11 GLU 41 HB3 -0.06 0.02 -0.08 -0.04 1.99 1.84 1a2iA11 GLU 41 HG2 0.06 0.22 -0.03 -0.04 2.34 2.55 1a2iA11 GLU 41 HG3 0.04 -0.05 -0.16 -0.04 2.34 2.13 1a2iA11 ASP 42 H -0.07 0.41 0.23 -0.55 8.40 8.42 1a2iA11 ASP 42 HA -0.43 0.19 0.71 -0.75 4.63 4.35 1a2iA11 ASP 42 HB2 -0.09 0.01 -0.21 -0.04 2.71 2.38 1a2iA11 ASP 42 HB3 -0.08 -0.06 -0.15 -0.04 2.70 2.38 1a2iA11 TYR 43 H -0.23 0.18 0.03 -0.55 8.29 7.72 1a2iA11 TYR 43 HA -0.72 0.22 0.97 -0.75 4.56 4.27 1a2iA11 TYR 43 HB2 -0.18 -0.00 0.19 -0.04 3.06 3.03 1a2iA11 TYR 43 HB3 -0.35 0.01 0.08 -0.04 2.98 2.68 1a2iA11 TYR 43 HD2 -0.30 0.15 -0.26 -0.04 7.15 6.69 1a2iA11 TYR 43 HE2 -0.06 0.06 -0.15 -0.04 6.85 6.66 1a2iA11 ARG 44 H 0.11 0.23 -0.09 -0.55 8.46 8.15 1a2iA11 ARG 44 HA 0.05 0.24 0.95 -0.75 4.34 4.83 1a2iA11 ARG 44 HB2 0.02 -0.02 -0.10 -0.04 1.90 1.76 1a2iA11 ARG 44 HB3 0.04 0.11 -0.06 -0.04 1.80 1.85 1a2iA11 ARG 44 HG2 0.02 -0.07 0.06 -0.04 1.67 1.64 1a2iA11 ARG 44 HG3 0.01 0.08 0.02 -0.04 1.67 1.74 1a2iA11 ARG 44 HD2 -0.02 -0.01 -0.09 -0.04 3.22 3.07 1a2iA11 ARG 44 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.14 1a2iA11 LYS 45 H 0.06 0.13 0.07 -0.55 8.42 8.12 1a2iA11 LYS 45 HA 0.08 0.13 0.58 -0.75 4.32 4.35 1a2iA11 LYS 45 HB2 0.05 0.02 -0.04 -0.04 1.87 1.85 1a2iA11 LYS 45 HB3 0.06 -0.06 -0.08 -0.04 1.79 1.67 1a2iA11 LYS 45 HG2 0.05 0.04 -0.04 -0.04 1.46 1.47 1a2iA11 LYS 45 HG3 0.07 0.05 -0.10 -0.04 1.46 1.44 1a2iA11 LYS 45 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 1a2iA11 LYS 45 HD3 0.04 -0.02 0.05 -0.04 1.68 1.70 1a2iA11 LYS 45 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1a2iA11 LYS 45 HE3 0.04 0.02 -0.03 -0.04 2.99 2.99 1a2iA11 CYS 46 H 0.03 0.16 0.13 -0.55 8.50 8.28 1a2iA11 CYS 46 HA 0.11 0.15 0.38 -0.75 4.58 4.47 1a2iA11 CYS 46 HB2 0.07 -0.05 0.08 -0.04 2.97 3.03 1a2iA11 CYS 46 HB3 0.02 0.06 0.08 -0.04 2.97 3.09 1a2iA11 GLY 47 H 0.22 0.07 -0.12 -0.55 8.43 8.04 1a2iA11 GLY 47 HA2 0.14 0.22 0.43 -0.51 4.01 4.29 1a2iA11 GLY 47 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.79 1a2iA11 THR 48 H 0.10 0.66 -0.40 -0.55 8.28 8.09 1a2iA11 THR 48 HA 0.02 0.10 0.73 -0.75 4.39 4.48 1a2iA11 THR 48 HB 0.04 0.14 0.05 -0.04 4.32 4.51 1a2iA11 THR 48 HG23 0.01 -0.02 -0.22 -0.04 1.22 0.95 1a2iA11 ALA 49 H -0.00 0.17 0.10 -0.55 8.40 8.12 1a2iA11 ALA 49 HA -0.00 -0.01 0.35 -0.75 4.34 3.91 1a2iA11 ALA 49 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1a2iA11 GLY 50 H 0.00 0.09 0.20 -0.55 8.43 8.17 1a2iA11 GLY 50 HA2 -0.01 0.00 0.33 -0.51 4.01 3.83 1a2iA11 GLY 50 HA3 -0.01 0.20 0.82 -0.51 4.01 4.51 1a2iA11 CYS 51 H -0.00 0.75 0.04 -0.55 8.50 8.74 1a2iA11 CYS 51 HA -0.09 0.20 0.89 -0.75 4.58 4.83 1a2iA11 CYS 51 HB2 0.02 0.02 0.29 -0.04 2.97 3.26 1a2iA11 CYS 51 HB3 -0.09 0.02 0.14 -0.04 2.97 3.00 1a2iA11 HIS 52 H 0.11 0.38 0.21 -0.55 8.41 8.57 1a2iA11 HIS 52 HA 0.12 0.20 0.89 -0.75 4.63 5.09 1a2iA11 HIS 52 HB2 0.25 0.11 0.08 -0.04 3.26 3.66 1a2iA11 HIS 52 HB3 0.29 -0.17 0.08 -0.04 3.20 3.35 1a2iA11 HIS 52 HD2 0.09 0.02 0.04 -0.04 6.97 7.07 1a2iA11 HIS 52 HE1 0.14 -0.04 -0.07 -0.04 7.75 7.73 1a2iA11 ASP 53 H 0.06 0.37 -0.36 -0.55 8.40 7.93 1a2iA11 ASP 53 HA 0.02 0.13 0.94 -0.75 4.63 4.96 1a2iA11 ASP 53 HB2 0.01 -0.01 -0.26 -0.04 2.71 2.41 1a2iA11 ASP 53 HB3 0.01 0.02 0.16 -0.04 2.70 2.85 1a2iA11 SER 54 H 0.10 -0.01 0.05 -0.55 8.46 8.05 1a2iA11 SER 54 HA 0.03 0.32 0.94 -0.75 4.49 5.04 1a2iA11 SER 54 HB2 0.04 0.08 -0.01 -0.04 3.95 4.03 1a2iA11 SER 54 HB3 0.08 0.11 -0.12 -0.04 3.93 3.96 1a2iA11 MET 55 H 0.07 -0.06 0.10 -0.55 8.47 8.03 1a2iA11 MET 55 HA 0.04 -0.01 0.31 -0.75 4.52 4.09 1a2iA11 MET 55 HB2 0.00 0.06 -0.52 -0.04 2.15 1.65 1a2iA11 MET 55 HB3 0.00 0.06 0.23 -0.04 2.03 2.28 1a2iA11 MET 55 HG2 -0.01 0.05 0.02 -0.04 2.63 2.65 1a2iA11 MET 55 HG3 -0.01 -0.03 0.09 -0.04 2.56 2.57 1a2iA11 MET 55 HE3 -0.09 -0.02 0.07 -0.04 2.10 2.02 1a2iA11 ASP 56 H 0.07 -0.05 -0.46 -0.55 8.40 7.41 1a2iA11 ASP 56 HA -0.00 0.28 0.86 -0.75 4.63 5.01 1a2iA11 ASP 56 HB2 0.03 -0.11 -0.04 -0.04 2.71 2.55 1a2iA11 ASP 56 HB3 0.01 0.08 -0.13 -0.04 2.70 2.61 1a2iA11 LYS 57 H -0.05 0.26 -0.14 -0.55 8.42 7.94 1a2iA11 LYS 57 HA -0.04 -0.10 0.30 -0.75 4.32 3.72 1a2iA11 LYS 57 HB2 -0.37 0.01 0.08 -0.04 1.87 1.55 1a2iA11 LYS 57 HB3 -0.26 0.03 0.09 -0.04 1.79 1.61 1a2iA11 LYS 57 HG2 -1.05 -0.03 -0.13 -0.04 1.46 0.21 1a2iA11 LYS 57 HG3 -1.92 0.03 -0.02 -0.04 1.46 -0.49 1a2iA11 LYS 57 HD2 -0.25 -0.02 -0.11 -0.04 1.69 1.26 1a2iA11 LYS 57 HD3 -0.33 0.02 -0.13 -0.04 1.68 1.20 1a2iA11 LYS 57 HE2 -0.42 0.02 -0.03 -0.04 2.99 2.53 1a2iA11 LYS 57 HE3 -0.30 -0.01 -0.01 -0.04 2.99 2.62 1a2iA11 LYS 58 H -0.08 0.12 -0.26 -0.55 8.42 7.64 1a2iA11 LYS 58 HA 0.01 0.10 0.52 -0.75 4.32 4.19 1a2iA11 LYS 58 HB2 -0.05 -0.05 0.09 -0.04 1.87 1.82 1a2iA11 LYS 58 HB3 -0.02 0.06 0.18 -0.04 1.79 1.97 1a2iA11 LYS 58 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1a2iA11 LYS 58 HG3 -0.03 0.01 0.00 -0.04 1.46 1.41 1a2iA11 LYS 58 HD2 0.01 0.04 -0.08 -0.04 1.69 1.61 1a2iA11 LYS 58 HD3 0.01 0.00 -0.04 -0.04 1.68 1.62 1a2iA11 LYS 58 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 1a2iA11 LYS 58 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1a2iA11 ASP 59 H 0.05 0.34 -0.03 -0.55 8.40 8.21 1a2iA11 ASP 59 HA 0.00 0.19 0.81 -0.75 4.63 4.88 1a2iA11 ASP 59 HB2 0.02 -0.03 -0.17 -0.04 2.71 2.48 1a2iA11 ASP 59 HB3 0.04 -0.10 0.09 -0.04 2.70 2.69 1a2iA11 LYS 60 H 0.05 0.11 0.18 -0.55 8.42 8.21 1a2iA11 LYS 60 HA -0.27 -0.04 0.34 -0.75 4.32 3.60 1a2iA11 LYS 60 HB2 -0.07 0.29 0.16 -0.04 1.87 2.20 1a2iA11 LYS 60 HB3 -0.19 -0.03 0.19 -0.04 1.79 1.71 1a2iA11 LYS 60 HG2 0.22 0.02 0.01 -0.04 1.46 1.67 1a2iA11 LYS 60 HG3 0.17 -0.02 0.03 -0.04 1.46 1.60 1a2iA11 LYS 60 HD2 0.05 -0.14 -0.35 -0.04 1.69 1.21 1a2iA11 LYS 60 HD3 0.03 0.18 -0.28 -0.04 1.68 1.57 1a2iA11 LYS 60 HE2 0.09 0.01 -0.04 -0.04 2.99 3.00 1a2iA11 LYS 60 HE3 0.10 -0.02 -0.04 -0.04 2.99 2.99 1a2iA11 SER 61 H -0.46 0.20 0.13 -0.55 8.46 7.79 1a2iA11 SER 61 HA -0.12 0.09 0.43 -0.75 4.49 4.14 1a2iA11 SER 61 HB2 -0.08 0.13 -0.40 -0.04 3.95 3.56 1a2iA11 SER 61 HB3 -0.06 -0.21 0.41 -0.04 3.93 4.03 1a2iA11 ALA 62 H -0.09 0.21 -0.07 -0.55 8.40 7.91 1a2iA11 ALA 62 HA 0.20 0.09 0.32 -0.75 4.34 4.20 1a2iA11 ALA 62 HB3 0.10 0.07 -0.13 -0.04 1.41 1.41 1a2iA11 LYS 63 H 0.06 0.20 0.13 -0.55 8.42 8.25 1a2iA11 LYS 63 HA 0.17 0.24 0.41 -0.75 4.32 4.38 1a2iA11 LYS 63 HB2 0.05 0.02 0.08 -0.04 1.87 1.98 1a2iA11 LYS 63 HB3 0.07 -0.06 0.04 -0.04 1.79 1.80 1a2iA11 LYS 63 HG2 0.02 -0.00 0.01 -0.04 1.46 1.44 1a2iA11 LYS 63 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1a2iA11 LYS 63 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.57 1a2iA11 LYS 63 HD3 -0.01 0.34 0.07 -0.04 1.68 2.04 1a2iA11 LYS 63 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1a2iA11 LYS 63 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 1a2iA11 GLY 64 H 0.09 0.00 -0.68 -0.55 8.43 7.29 1a2iA11 GLY 64 HA2 0.17 0.00 0.38 -0.51 4.01 4.06 1a2iA11 GLY 64 HA3 0.15 -0.02 0.29 -0.51 4.01 3.93 1a2iA11 TYR 65 H 0.32 0.20 0.26 -0.55 8.29 8.51 1a2iA11 TYR 65 HA 0.02 0.17 0.33 -0.75 4.56 4.33 1a2iA11 TYR 65 HB2 0.13 0.33 0.15 -0.04 3.06 3.62 1a2iA11 TYR 65 HB3 0.12 -0.18 0.13 -0.04 2.98 3.00 1a2iA11 TYR 65 HD2 0.11 0.02 -0.10 -0.04 7.15 7.13 1a2iA11 TYR 65 HE2 0.04 -0.08 -0.04 -0.04 6.85 6.73 1a2iA11 TYR 66 H 0.38 0.03 -0.28 -0.55 8.29 7.87 1a2iA11 TYR 66 HA 0.04 0.21 0.55 -0.75 4.56 4.62 1a2iA11 TYR 66 HB2 0.16 0.05 0.04 -0.04 3.06 3.27 1a2iA11 TYR 66 HB3 0.12 -0.09 0.02 -0.04 2.98 2.99 1a2iA11 TYR 66 HD2 0.04 0.04 -0.15 -0.04 7.15 7.04 1a2iA11 TYR 66 HE2 -0.19 0.05 -0.02 -0.04 6.85 6.65 1a2iA11 HIS 67 H 0.22 0.54 -0.60 -0.55 8.41 8.02 1a2iA11 HIS 67 HA -0.02 0.10 0.91 -0.75 4.63 4.87 1a2iA11 HIS 67 HB2 0.12 0.02 0.12 -0.04 3.26 3.48 1a2iA11 HIS 67 HB3 0.11 -0.02 0.14 -0.04 3.20 3.39 1a2iA11 HIS 67 HD2 0.03 0.16 -0.34 -0.04 6.97 6.78 1a2iA11 HIS 67 HE1 0.02 0.17 -0.08 -0.04 7.75 7.81 1a2iA11 VAL 68 H -0.07 0.39 -0.05 -0.55 8.24 7.96 1a2iA11 VAL 68 HA -0.27 0.20 0.59 -0.75 4.13 3.89 1a2iA11 VAL 68 HB -0.29 0.04 0.15 -0.04 2.12 1.97 1a2iA11 VAL 68 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 1a2iA11 VAL 68 HG23 -0.50 0.08 -0.02 -0.04 0.95 0.47 1a2iA11 MET 69 H -0.26 -0.08 -0.79 -0.55 8.47 6.80 1a2iA11 MET 69 HA -0.43 0.15 0.99 -0.75 4.52 4.47 1a2iA11 MET 69 HB2 -0.52 0.02 -0.04 -0.04 2.15 1.56 1a2iA11 MET 69 HB3 -0.59 0.01 0.10 -0.04 2.03 1.50 1a2iA11 MET 69 HG2 -0.48 -0.06 -0.25 -0.04 2.63 1.81 1a2iA11 MET 69 HG3 -0.62 0.00 0.03 -0.04 2.56 1.93 1a2iA11 MET 69 HE3 -0.50 0.01 -0.03 -0.04 2.10 1.54 1a2iA11 HIS 70 H -0.24 0.01 -0.27 -0.55 8.41 7.37 1a2iA11 HIS 70 HA -0.21 0.11 0.85 -0.75 4.63 4.63 1a2iA11 HIS 70 HB2 -0.39 -0.02 0.14 -0.04 3.26 2.95 1a2iA11 HIS 70 HB3 -0.20 0.03 0.03 -0.04 3.20 3.02 1a2iA11 HIS 70 HD2 -0.08 0.05 -0.03 -0.04 6.97 6.87 1a2iA11 HIS 70 HE1 -0.20 -0.06 -0.02 -0.04 7.75 7.43 1a2iA11 ASP 71 H -0.17 0.05 0.22 -0.55 8.40 7.96 1a2iA11 ASP 71 HA -0.08 -0.04 0.38 -0.75 4.63 4.14 1a2iA11 ASP 71 HB2 -0.38 -0.12 0.32 -0.04 2.71 2.49 1a2iA11 ASP 71 HB3 -0.86 0.12 0.02 -0.04 2.70 1.94 1a2iA11 LYS 72 H -0.05 0.03 0.23 -0.55 8.42 8.07 1a2iA11 LYS 72 HA -0.08 0.14 0.89 -0.75 4.32 4.51 1a2iA11 LYS 72 HB2 -0.02 0.00 0.05 -0.04 1.87 1.87 1a2iA11 LYS 72 HB3 -0.03 0.03 0.13 -0.04 1.79 1.88 1a2iA11 LYS 72 HG2 -0.05 0.11 -0.15 -0.04 1.46 1.34 1a2iA11 LYS 72 HG3 -0.03 -0.08 0.05 -0.04 1.46 1.35 1a2iA11 LYS 72 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.66 1a2iA11 LYS 72 HD3 -0.01 0.02 -0.11 -0.04 1.68 1.55 1a2iA11 LYS 72 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1a2iA11 LYS 72 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 1a2iA11 ASN 73 H -0.02 -0.05 0.05 -0.55 8.53 7.96 1a2iA11 ASN 73 HA -0.01 0.18 0.50 -0.75 4.76 4.68 1a2iA11 ASN 73 HB2 0.05 -0.05 0.21 -0.04 2.88 3.05 1a2iA11 ASN 73 HB3 0.02 0.05 0.15 -0.04 2.79 2.98 1a2iA11 ASN 73 HD21 0.01 0.06 0.02 -0.04 7.03 7.07 1a2iA11 ASN 73 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1a2iA11 THR 74 H -0.03 0.73 -0.11 -0.55 8.28 8.32 1a2iA11 THR 74 HA 0.05 0.14 0.86 -0.75 4.39 4.68 1a2iA11 THR 74 HB 0.05 -0.11 0.02 -0.04 4.32 4.24 1a2iA11 THR 74 HG23 -0.23 -0.02 -0.45 -0.04 1.22 0.47 1a2iA11 LYS 75 H -0.06 0.14 0.14 -0.55 8.42 8.08 1a2iA11 LYS 75 HA -0.18 0.09 0.43 -0.75 4.32 3.90 1a2iA11 LYS 75 HB2 -0.22 -0.01 0.11 -0.04 1.87 1.72 1a2iA11 LYS 75 HB3 -0.44 -0.01 0.11 -0.04 1.79 1.40 1a2iA11 LYS 75 HG2 -1.10 0.03 -0.12 -0.04 1.46 0.23 1a2iA11 LYS 75 HG3 -0.36 0.01 0.11 -0.04 1.46 1.18 1a2iA11 LYS 75 HD2 -0.22 -0.02 0.03 -0.04 1.69 1.44 1a2iA11 LYS 75 HD3 -0.42 0.00 -0.00 -0.04 1.68 1.21 1a2iA11 LYS 75 HE2 -0.13 -0.01 0.01 -0.04 2.99 2.81 1a2iA11 LYS 75 HE3 -0.28 0.02 0.00 -0.04 2.99 2.70 1a2iA11 PHE 76 H 0.00 -0.02 -0.28 -0.55 8.34 7.49 1a2iA11 PHE 76 HA -0.01 0.21 0.90 -0.75 4.62 4.97 1a2iA11 PHE 76 HB2 -0.05 -0.07 -0.03 -0.04 3.15 2.96 1a2iA11 PHE 76 HB3 0.01 0.16 0.02 -0.04 3.06 3.21 1a2iA11 PHE 76 HD2 -0.10 -0.00 -0.00 -0.04 7.28 7.13 1a2iA11 PHE 76 HE2 -0.15 -0.01 -0.03 -0.04 7.38 7.15 1a2iA11 PHE 76 HZ -0.08 0.03 -0.03 -0.04 7.32 7.20 1a2iA11 LYS 77 H 0.18 0.18 0.15 -0.55 8.42 8.37 1a2iA11 LYS 77 HA 0.02 0.02 0.47 -0.75 4.32 4.09 1a2iA11 LYS 77 HB2 0.06 0.13 0.20 -0.04 1.87 2.22 1a2iA11 LYS 77 HB3 0.03 -0.03 0.00 -0.04 1.79 1.75 1a2iA11 LYS 77 HG2 0.03 0.00 0.00 -0.04 1.46 1.46 1a2iA11 LYS 77 HG3 0.06 0.02 0.05 -0.04 1.46 1.54 1a2iA11 LYS 77 HD2 0.05 0.00 0.03 -0.04 1.69 1.73 1a2iA11 LYS 77 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1a2iA11 LYS 77 HE2 0.03 -0.01 0.00 -0.04 2.99 2.98 1a2iA11 LYS 77 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1a2iA11 SER 78 H -0.04 0.07 0.24 -0.55 8.46 8.18 1a2iA11 SER 78 HA -0.13 0.32 0.76 -0.75 4.49 4.69 1a2iA11 SER 78 HB2 -0.22 -0.11 -0.29 -0.04 3.95 3.29 1a2iA11 SER 78 HB3 -0.14 0.16 0.05 -0.04 3.93 3.96 1a2iA11 CYS 79 H -0.27 0.33 0.09 -0.55 8.50 8.10 1a2iA11 CYS 79 HA -0.28 0.06 0.34 -0.75 4.58 3.94 1a2iA11 CYS 79 HB2 -0.44 0.25 0.25 -0.04 2.97 2.99 1a2iA11 CYS 79 HB3 -0.46 0.01 0.09 -0.04 2.97 2.58 1a2iA11 VAL 80 H -0.31 0.31 -0.19 -0.55 8.24 7.50 1a2iA11 VAL 80 HA -0.14 0.10 0.43 -0.75 4.13 3.76 1a2iA11 VAL 80 HB -0.12 0.14 0.11 -0.04 2.12 2.21 1a2iA11 VAL 80 HG13 -0.01 -0.01 0.00 -0.04 0.97 0.92 1a2iA11 VAL 80 HG23 -0.17 0.01 0.17 -0.04 0.95 0.91 1a2iA11 GLY 81 H -0.12 0.04 -0.55 -0.55 8.43 7.25 1a2iA11 GLY 81 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 1a2iA11 GLY 81 HA3 -0.05 -0.02 0.35 -0.51 4.01 3.78 1a2iA11 CYS 82 H -0.02 1.09 -0.02 -0.55 8.50 9.00 1a2iA11 CYS 82 HA 0.04 0.03 0.42 -0.75 4.58 4.31 1a2iA11 CYS 82 HB2 0.04 -0.01 0.00 -0.04 2.97 2.96 1a2iA11 CYS 82 HB3 0.11 0.11 0.04 -0.04 2.97 3.18 1a2iA11 HIS 83 H 0.15 0.68 -0.13 -0.55 8.41 8.57 1a2iA11 HIS 83 HA -0.00 -0.03 0.37 -0.75 4.63 4.21 1a2iA11 HIS 83 HB2 -0.03 0.07 0.18 -0.04 3.26 3.45 1a2iA11 HIS 83 HB3 -0.01 -0.19 -0.18 -0.04 3.20 2.78 1a2iA11 HIS 83 HD2 0.05 -0.08 0.00 -0.04 6.97 6.90 1a2iA11 HIS 83 HE1 0.04 -0.03 0.04 -0.04 7.75 7.75 1a2iA11 VAL 84 H 0.07 1.00 -0.19 -0.55 8.24 8.57 1a2iA11 VAL 84 HA 0.03 -0.09 0.38 -0.75 4.13 3.70 1a2iA11 VAL 84 HB 0.01 0.26 0.17 -0.04 2.12 2.52 1a2iA11 VAL 84 HG13 0.01 -0.04 -0.03 -0.04 0.97 0.87 1a2iA11 VAL 84 HG23 0.01 -0.08 -0.06 -0.04 0.95 0.79 1a2iA11 GLU 85 H 0.03 0.41 -0.31 -0.55 8.60 8.18 1a2iA11 GLU 85 HA 0.01 0.01 0.51 -0.75 4.29 4.07 1a2iA11 GLU 85 HB2 0.02 0.10 0.23 -0.04 2.09 2.41 1a2iA11 GLU 85 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 1a2iA11 GLU 85 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1a2iA11 GLU 85 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 1a2iA11 VAL 86 H 0.02 0.45 -0.08 -0.55 8.24 8.07 1a2iA11 VAL 86 HA -0.02 0.06 0.50 -0.75 4.13 3.92 1a2iA11 VAL 86 HB -0.07 -0.02 0.17 -0.04 2.12 2.15 1a2iA11 VAL 86 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.73 1a2iA11 VAL 86 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 1a2iA11 ALA 87 H -0.02 1.05 0.16 -0.55 8.40 9.05 1a2iA11 ALA 87 HA -0.03 -0.01 0.35 -0.75 4.34 3.89 1a2iA11 ALA 87 HB3 -0.01 -0.03 -0.14 -0.04 1.41 1.19 1a2iA11 GLY 88 H 0.00 0.42 -0.33 -0.55 8.43 7.98 1a2iA11 GLY 88 HA2 0.00 0.16 0.35 -0.51 4.01 4.01 1a2iA11 GLY 88 HA3 -0.00 0.03 0.25 -0.51 4.01 3.78 1a2iA11 ALA 89 H -0.00 0.18 0.11 -0.55 8.40 8.14 1a2iA11 ALA 89 HA -0.00 0.08 0.83 -0.75 4.34 4.49 1a2iA11 ALA 89 HB3 -0.00 0.01 0.16 -0.04 1.41 1.53 1a2iA11 ASP 90 H -0.01 0.36 -0.26 -0.55 8.40 7.95 1a2iA11 ASP 90 HA -0.01 0.19 0.98 -0.75 4.63 5.03 1a2iA11 ASP 90 HB2 -0.02 0.27 0.09 -0.04 2.71 3.02 1a2iA11 ASP 90 HB3 -0.02 -0.15 0.04 -0.04 2.70 2.53 1a2iA11 ALA 91 H -0.00 0.05 0.06 -0.55 8.40 7.96 1a2iA11 ALA 91 HA -0.00 -0.05 0.37 -0.75 4.34 3.91 1a2iA11 ALA 91 HB3 -0.00 0.04 -0.12 -0.04 1.41 1.29 1a2iA11 ALA 92 H 0.00 0.16 0.07 -0.55 8.40 8.08 1a2iA11 ALA 92 HA -0.00 0.07 0.39 -0.75 4.34 4.05 1a2iA11 ALA 92 HB3 -0.01 0.06 0.00 -0.04 1.41 1.42 1a2iA11 LYS 93 H -0.01 0.67 -0.66 -0.55 8.42 7.87 1a2iA11 LYS 93 HA -0.03 0.16 0.44 -0.75 4.32 4.13 1a2iA11 LYS 93 HB2 -0.03 0.06 0.02 -0.04 1.87 1.88 1a2iA11 LYS 93 HB3 -0.05 0.01 -0.04 -0.04 1.79 1.67 1a2iA11 LYS 93 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1a2iA11 LYS 93 HG3 -0.03 0.14 0.02 -0.04 1.46 1.55 1a2iA11 LYS 93 HD2 -0.04 0.09 -0.02 -0.04 1.69 1.68 1a2iA11 LYS 93 HD3 -0.06 -0.03 -0.05 -0.04 1.68 1.50 1a2iA11 LYS 93 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1a2iA11 LYS 93 HE3 -0.03 0.02 0.00 -0.04 2.99 2.94 1a2iA11 LYS 94 H -0.00 0.15 -0.24 -0.55 8.42 7.77 1a2iA11 LYS 94 HA 0.02 0.07 0.38 -0.75 4.32 4.03 1a2iA11 LYS 94 HB2 0.02 0.10 0.07 -0.04 1.87 2.01 1a2iA11 LYS 94 HB3 0.01 0.12 0.04 -0.04 1.79 1.91 1a2iA11 LYS 94 HG2 0.01 -0.19 -0.14 -0.04 1.46 1.09 1a2iA11 LYS 94 HG3 0.01 0.05 -0.29 -0.04 1.46 1.20 1a2iA11 LYS 94 HD2 0.01 0.18 0.03 -0.04 1.69 1.87 1a2iA11 LYS 94 HD3 0.00 -0.09 0.03 -0.04 1.68 1.59 1a2iA11 LYS 94 HE2 0.01 0.02 -0.05 -0.04 2.99 2.94 1a2iA11 LYS 94 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 1a2iA11 LYS 95 H 0.01 0.18 -1.12 -0.55 8.42 6.93 1a2iA11 LYS 95 HA 0.03 0.13 0.77 -0.75 4.32 4.49 1a2iA11 LYS 95 HB2 0.01 -0.22 0.02 -0.04 1.87 1.64 1a2iA11 LYS 95 HB3 0.01 0.18 0.04 -0.04 1.79 1.98 1a2iA11 LYS 95 HG2 0.02 0.13 0.11 -0.04 1.46 1.69 1a2iA11 LYS 95 HG3 0.02 -0.04 0.05 -0.04 1.46 1.44 1a2iA11 LYS 95 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 1a2iA11 LYS 95 HD3 0.01 0.05 0.04 -0.04 1.68 1.74 1a2iA11 LYS 95 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1a2iA11 LYS 95 HE3 0.01 -0.10 -0.04 -0.04 2.99 2.82 1a2iA11 ASP 96 H 0.01 0.34 -0.13 -0.55 8.40 8.07 1a2iA11 ASP 96 HA 0.02 0.16 1.05 -0.75 4.63 5.11 1a2iA11 ASP 96 HB2 -0.01 0.10 0.11 -0.04 2.71 2.88 1a2iA11 ASP 96 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.74 1a2iA11 LEU 97 H 0.03 -0.10 0.00 -0.55 8.37 7.75 1a2iA11 LEU 97 HA 0.12 0.20 0.97 -0.75 4.35 4.89 1a2iA11 LEU 97 HB2 -0.01 -0.02 -0.06 -0.04 1.64 1.50 1a2iA11 LEU 97 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.47 1a2iA11 LEU 97 HG -0.09 -0.02 -0.14 -0.04 1.64 1.34 1a2iA11 LEU 97 HD13 -0.22 -0.00 -0.07 -0.04 0.93 0.60 1a2iA11 LEU 97 HD23 -0.24 0.06 -0.00 -0.04 0.89 0.67 1a2iA11 THR 98 H 0.06 0.03 0.04 -0.55 8.28 7.86 1a2iA11 THR 98 HA 0.06 0.21 0.86 -0.75 4.39 4.76 1a2iA11 THR 98 HB 0.04 -0.00 0.12 -0.04 4.32 4.43 1a2iA11 THR 98 HG23 0.08 -0.01 -0.23 -0.04 1.22 1.02 1a2iA11 GLY 99 H 0.06 -0.24 -0.36 -0.55 8.43 7.34 1a2iA11 GLY 99 HA2 0.05 0.02 0.43 -0.51 4.01 4.00 1a2iA11 GLY 99 HA3 0.05 0.26 0.15 -0.51 4.01 3.96 1a2iA11 CYS 100 H 0.05 0.07 0.18 -0.55 8.50 8.25 1a2iA11 CYS 100 HA 0.12 0.18 0.69 -0.75 4.58 4.81 1a2iA11 CYS 100 HB2 0.04 -0.03 0.16 -0.04 2.97 3.10 1a2iA11 CYS 100 HB3 0.03 -0.00 -0.02 -0.04 2.97 2.93 1a2iA11 LYS 101 H 0.05 0.12 0.10 -0.55 8.42 8.14 1a2iA11 LYS 101 HA 0.07 0.15 0.81 -0.75 4.32 4.60 1a2iA11 LYS 101 HB2 0.02 0.00 -0.14 -0.04 1.87 1.71 1a2iA11 LYS 101 HB3 0.03 -0.00 0.03 -0.04 1.79 1.80 1a2iA11 LYS 101 HG2 0.03 0.05 -0.06 -0.04 1.46 1.45 1a2iA11 LYS 101 HG3 0.02 -0.01 0.01 -0.04 1.46 1.45 1a2iA11 LYS 101 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1a2iA11 LYS 101 HD3 0.02 0.02 -0.06 -0.04 1.68 1.61 1a2iA11 LYS 101 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1a2iA11 LYS 101 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1a2iA11 LYS 102 H 0.06 0.10 0.02 -0.55 8.42 8.05 1a2iA11 LYS 102 HA 0.04 0.08 0.38 -0.75 4.32 4.06 1a2iA11 LYS 102 HB2 0.03 0.14 -0.13 -0.04 1.87 1.87 1a2iA11 LYS 102 HB3 0.02 -0.01 0.25 -0.04 1.79 2.01 1a2iA11 LYS 102 HG2 0.03 0.06 0.03 -0.04 1.46 1.53 1a2iA11 LYS 102 HG3 0.02 -0.05 -0.08 -0.04 1.46 1.31 1a2iA11 LYS 102 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 1a2iA11 LYS 102 HD3 0.02 -0.00 0.04 -0.04 1.68 1.69 1a2iA11 LYS 102 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1a2iA11 LYS 102 HE3 0.02 0.11 0.05 -0.04 2.99 3.13 1a2iA11 SER 103 H 0.07 0.69 0.07 -0.55 8.46 8.75 1a2iA11 SER 103 HA 0.03 0.34 1.04 -0.75 4.49 5.15 1a2iA11 SER 103 HB2 0.05 -0.27 -0.12 -0.04 3.95 3.57 1a2iA11 SER 103 HB3 0.05 0.10 -0.22 -0.04 3.93 3.82 1a2iA11 LYS 104 H 0.03 0.18 0.06 -0.55 8.42 8.14 1a2iA11 LYS 104 HA 0.01 0.10 0.48 -0.75 4.32 4.15 1a2iA11 LYS 104 HB2 0.03 0.13 0.20 -0.04 1.87 2.19 1a2iA11 LYS 104 HB3 0.01 -0.07 0.10 -0.04 1.79 1.78 1a2iA11 LYS 104 HG2 0.00 -0.17 0.15 -0.04 1.46 1.40 1a2iA11 LYS 104 HG3 -0.02 0.02 0.14 -0.04 1.46 1.56 1a2iA11 LYS 104 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1a2iA11 LYS 104 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1a2iA11 LYS 104 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1a2iA11 LYS 104 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.88 1a2iA11 CYS 105 H 0.00 -0.02 -0.22 -0.55 8.50 7.71 1a2iA11 CYS 105 HA -0.07 0.13 0.60 -0.75 4.58 4.49 1a2iA11 CYS 105 HB2 -0.21 -0.02 0.04 -0.04 2.97 2.73 1a2iA11 CYS 105 HB3 -0.35 -0.01 -0.02 -0.04 2.97 2.54 1a2iA11 HIS 106 H -0.01 0.08 -0.12 -0.55 8.41 7.81 1a2iA11 HIS 106 HA 0.04 0.21 0.77 -0.75 4.63 4.90 1a2iA11 HIS 106 HB2 0.05 0.10 -0.00 -0.04 3.26 3.37 1a2iA11 HIS 106 HB3 0.05 -0.04 0.03 -0.04 3.20 3.19 1a2iA11 HIS 106 HD2 0.10 0.10 0.01 -0.04 6.97 7.13 1a2iA11 HIS 106 HE1 0.12 0.07 -0.12 -0.04 7.75 7.79 1a2iA11 GLU 107 H 0.12 0.19 0.05 -0.55 8.60 8.42 1a2iA11 GLU 107 HA 0.06 0.21 0.82 -0.75 4.29 4.63 1a2iA11 GLU 107 HB2 0.04 -0.00 0.03 -0.04 2.09 2.12 1a2iA11 GLU 107 HB3 0.04 0.15 -0.15 -0.04 1.99 1.99 1a2iA11 GLU 107 HG2 0.05 0.07 0.01 -0.04 2.34 2.42 1a2iA11 GLU 107 HG3 0.06 -0.04 0.08 -0.04 2.34 2.40