============================================================================= 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 -4.690 1.432 4.114 -99.200 -91.000 HIS 22 0.900 -4.813 3.132 8.685 -99.200 -91.000 HIS 25 0.900 -6.459 -2.679 4.253 -99.200 -91.000 HIS 34 0.900 1.684 2.093 9.261 -99.200 -91.000 HIS 35 0.900 8.759 -1.225 6.066 -99.200 -91.000 TYR 43 0.840 0.801 2.846 14.946 -99.200 -91.000 HIS 52 0.900 8.960 2.649 0.740 -99.200 -91.000 TYR 65 0.840 3.866 6.085 -2.809 -99.200 -91.000 TYR 66 0.840 4.143 1.712 -10.253 -99.200 -91.000 HIS 67 0.900 9.648 -2.553 -5.524 -99.200 -91.000 HIS 70 0.900 1.086 -0.184 -7.823 -99.200 -91.000 PHE 76 1.000 10.010 -5.213 4.947 -99.200 -91.000 HIS 83 0.900 -5.432 -5.220 -1.742 -99.200 -91.000 HIS 106 0.900 -4.534 3.006 -9.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a2iA6 ALA 1 HA -0.00 -0.05 0.19 -0.75 4.34 3.72 1a2iA6 ALA 1 HB3 0.06 -0.01 0.02 -0.04 1.41 1.45 1a2iA6 PRO 2 HA 0.05 0.05 0.56 -0.51 4.44 4.59 1a2iA6 PRO 2 HB2 0.13 0.13 0.00 -0.04 2.28 2.50 1a2iA6 PRO 2 HB3 0.05 -0.02 0.10 -0.04 2.02 2.11 1a2iA6 PRO 2 HG2 0.17 -0.00 0.06 -0.04 2.03 2.22 1a2iA6 PRO 2 HG3 -0.02 0.00 0.08 -0.04 2.03 2.05 1a2iA6 PRO 2 HD2 0.04 0.08 0.17 -0.04 3.68 3.92 1a2iA6 PRO 2 HD3 -0.04 0.10 0.17 -0.04 3.65 3.84 1a2iA6 LYS 3 H 0.02 0.05 0.16 -0.55 8.42 8.09 1a2iA6 LYS 3 HA -0.03 0.14 0.61 -0.75 4.32 4.29 1a2iA6 LYS 3 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1a2iA6 LYS 3 HB3 -0.03 0.11 0.03 -0.04 1.79 1.86 1a2iA6 LYS 3 HG2 -0.02 -0.03 0.10 -0.04 1.46 1.47 1a2iA6 LYS 3 HG3 -0.00 0.05 0.01 -0.04 1.46 1.47 1a2iA6 LYS 3 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1a2iA6 LYS 3 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1a2iA6 LYS 3 HE2 -0.03 0.07 0.03 -0.04 2.99 3.02 1a2iA6 LYS 3 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1a2iA6 ALA 4 H -0.11 0.05 0.12 -0.55 8.40 7.93 1a2iA6 ALA 4 HA -0.38 0.09 0.41 -0.75 4.34 3.71 1a2iA6 ALA 4 HB3 -0.20 -0.01 0.07 -0.04 1.41 1.23 1a2iA6 PRO 5 HA -0.06 0.10 0.50 -0.51 4.44 4.47 1a2iA6 PRO 5 HB2 0.00 0.06 0.04 -0.04 2.28 2.34 1a2iA6 PRO 5 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1a2iA6 PRO 5 HG2 -0.09 0.01 0.02 -0.04 2.03 1.93 1a2iA6 PRO 5 HG3 -0.13 0.03 0.03 -0.04 2.03 1.91 1a2iA6 PRO 5 HD2 -1.08 0.02 0.17 -0.04 3.68 2.75 1a2iA6 PRO 5 HD3 -0.50 0.16 0.19 -0.04 3.65 3.45 1a2iA6 ALA 6 H -0.00 0.06 0.12 -0.55 8.40 8.04 1a2iA6 ALA 6 HA 0.01 0.06 0.35 -0.75 4.34 4.00 1a2iA6 ALA 6 HB3 0.01 0.02 0.13 -0.04 1.41 1.54 1a2iA6 ASP 7 H 0.02 0.09 0.17 -0.55 8.40 8.13 1a2iA6 ASP 7 HA 0.05 0.09 0.78 -0.75 4.63 4.80 1a2iA6 ASP 7 HB2 0.00 0.00 0.12 -0.04 2.71 2.80 1a2iA6 ASP 7 HB3 0.00 -0.05 0.14 -0.04 2.70 2.75 1a2iA6 GLY 8 H 0.02 0.15 0.21 -0.55 8.43 8.25 1a2iA6 GLY 8 HA2 0.03 0.04 0.28 -0.51 4.01 3.84 1a2iA6 GLY 8 HA3 0.03 0.11 0.52 -0.51 4.01 4.16 1a2iA6 LEU 9 H 0.09 0.13 -0.02 -0.55 8.37 8.02 1a2iA6 LEU 9 HA 0.08 0.10 0.50 -0.75 4.35 4.28 1a2iA6 LEU 9 HB2 0.15 0.09 -0.04 -0.04 1.64 1.80 1a2iA6 LEU 9 HB3 0.23 -0.01 0.09 -0.04 1.64 1.91 1a2iA6 LEU 9 HG 0.19 0.00 -0.07 -0.04 1.64 1.72 1a2iA6 LEU 9 HD13 0.23 -0.04 -0.09 -0.04 0.93 0.99 1a2iA6 LEU 9 HD23 0.09 -0.02 -0.28 -0.04 0.89 0.64 1a2iA6 LYS 10 H 0.06 0.27 0.32 -0.55 8.42 8.53 1a2iA6 LYS 10 HA 0.08 0.28 1.20 -0.75 4.32 5.12 1a2iA6 LYS 10 HB2 0.05 -0.03 -0.06 -0.04 1.87 1.79 1a2iA6 LYS 10 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 1a2iA6 LYS 10 HG2 0.06 -0.09 -0.32 -0.04 1.46 1.06 1a2iA6 LYS 10 HG3 0.06 0.05 -0.28 -0.04 1.46 1.24 1a2iA6 LYS 10 HD2 0.04 0.02 -0.07 -0.04 1.69 1.64 1a2iA6 LYS 10 HD3 0.05 -0.03 -0.13 -0.04 1.68 1.52 1a2iA6 LYS 10 HE2 0.05 0.01 -0.11 -0.04 2.99 2.89 1a2iA6 LYS 10 HE3 0.06 -0.03 -0.29 -0.04 2.99 2.69 1a2iA6 MET 11 H 0.07 0.63 0.36 -0.55 8.47 8.99 1a2iA6 MET 11 HA 0.05 0.20 1.05 -0.75 4.52 5.08 1a2iA6 MET 11 HB2 0.09 -0.05 0.05 -0.04 2.15 2.20 1a2iA6 MET 11 HB3 0.07 0.04 -0.04 -0.04 2.03 2.05 1a2iA6 MET 11 HG2 0.09 -0.02 0.39 -0.04 2.63 3.05 1a2iA6 MET 11 HG3 0.19 -0.04 0.11 -0.04 2.56 2.78 1a2iA6 MET 11 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 1a2iA6 GLU 12 H 0.04 0.26 0.03 -0.55 8.60 8.38 1a2iA6 GLU 12 HA 0.08 0.16 0.97 -0.75 4.29 4.74 1a2iA6 GLU 12 HB2 0.05 -0.01 -0.00 -0.04 2.09 2.08 1a2iA6 GLU 12 HB3 0.03 0.02 0.19 -0.04 1.99 2.19 1a2iA6 GLU 12 HG2 0.06 0.09 -0.01 -0.04 2.34 2.44 1a2iA6 GLU 12 HG3 0.04 -0.00 0.01 -0.04 2.34 2.34 1a2iA6 ALA 13 H 0.08 0.21 -0.18 -0.55 8.40 7.96 1a2iA6 ALA 13 HA -0.04 0.22 0.75 -0.75 4.34 4.52 1a2iA6 ALA 13 HB3 -0.26 -0.01 0.04 -0.04 1.41 1.14 1a2iA6 THR 14 H 0.11 0.10 -0.09 -0.55 8.28 7.86 1a2iA6 THR 14 HA 0.07 0.24 0.79 -0.75 4.39 4.74 1a2iA6 THR 14 HB 0.15 -0.03 0.11 -0.04 4.32 4.51 1a2iA6 THR 14 HG23 0.35 -0.00 -0.22 -0.04 1.22 1.31 1a2iA6 LYS 15 H 0.05 0.15 0.10 -0.55 8.42 8.16 1a2iA6 LYS 15 HA 0.03 0.13 0.37 -0.75 4.32 4.10 1a2iA6 LYS 15 HB2 0.01 -0.00 0.11 -0.04 1.87 1.95 1a2iA6 LYS 15 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 1a2iA6 LYS 15 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1a2iA6 LYS 15 HG3 0.02 0.03 0.14 -0.04 1.46 1.61 1a2iA6 LYS 15 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 1a2iA6 LYS 15 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1a2iA6 LYS 15 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1a2iA6 LYS 15 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1a2iA6 GLN 16 H 0.11 -0.09 -0.67 -0.55 8.47 7.27 1a2iA6 GLN 16 HA 0.08 0.28 0.98 -0.75 4.36 4.96 1a2iA6 GLN 16 HB2 0.16 -0.08 0.09 -0.04 2.15 2.27 1a2iA6 GLN 16 HB3 0.04 0.08 0.02 -0.04 2.02 2.12 1a2iA6 GLN 16 HG2 0.01 -0.17 -0.61 -0.04 2.40 1.60 1a2iA6 GLN 16 HG3 -0.04 -0.03 -0.08 -0.04 2.39 2.20 1a2iA6 GLN 16 HE21 -0.44 -0.00 -0.01 -0.04 6.97 6.47 1a2iA6 GLN 16 HE22 -0.15 -0.01 -0.00 -0.04 7.69 7.49 1a2iA6 PRO 17 HA 0.12 0.18 0.66 -0.51 4.44 4.89 1a2iA6 PRO 17 HB2 0.07 0.02 -0.10 -0.04 2.28 2.23 1a2iA6 PRO 17 HB3 0.07 -0.04 0.01 -0.04 2.02 2.02 1a2iA6 PRO 17 HG2 0.07 0.02 0.02 -0.04 2.03 2.09 1a2iA6 PRO 17 HG3 0.06 0.05 0.01 -0.04 2.03 2.12 1a2iA6 PRO 17 HD2 0.10 0.06 0.20 -0.04 3.68 4.00 1a2iA6 PRO 17 HD3 0.07 0.28 -0.05 -0.04 3.65 3.91 1a2iA6 VAL 18 H 0.08 0.28 0.29 -0.55 8.24 8.33 1a2iA6 VAL 18 HA 0.02 0.30 0.81 -0.75 4.13 4.50 1a2iA6 VAL 18 HB 0.01 -0.07 0.07 -0.04 2.12 2.08 1a2iA6 VAL 18 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.78 1a2iA6 VAL 18 HG23 -0.10 0.10 -0.24 -0.04 0.95 0.66 1a2iA6 VAL 19 H 0.02 0.36 0.18 -0.55 8.24 8.26 1a2iA6 VAL 19 HA 0.07 0.15 0.98 -0.75 4.13 4.58 1a2iA6 VAL 19 HB 0.03 0.08 0.13 -0.04 2.12 2.32 1a2iA6 VAL 19 HG13 0.03 0.03 -0.20 -0.04 0.97 0.79 1a2iA6 VAL 19 HG23 0.04 -0.00 -0.21 -0.04 0.95 0.73 1a2iA6 PHE 20 H 0.17 0.83 0.29 -0.55 8.34 9.08 1a2iA6 PHE 20 HA -0.03 0.19 0.90 -0.75 4.62 4.93 1a2iA6 PHE 20 HB2 -0.09 -0.02 0.00 -0.04 3.15 2.99 1a2iA6 PHE 20 HB3 -0.06 0.09 0.09 -0.04 3.06 3.14 1a2iA6 PHE 20 HD2 -0.23 0.00 -0.08 -0.04 7.28 6.93 1a2iA6 PHE 20 HE2 -1.28 -0.00 -0.05 -0.04 7.38 6.01 1a2iA6 PHE 20 HZ -0.70 0.01 0.02 -0.04 7.32 6.61 1a2iA6 ASN 21 H -1.26 0.29 0.22 -0.55 8.53 7.23 1a2iA6 ASN 21 HA -0.17 0.15 0.98 -0.75 4.76 4.96 1a2iA6 ASN 21 HB2 -0.23 0.06 0.06 -0.04 2.88 2.72 1a2iA6 ASN 21 HB3 -0.14 -0.14 0.04 -0.04 2.79 2.51 1a2iA6 ASN 21 HD21 -0.04 -0.09 0.18 -0.04 7.03 7.04 1a2iA6 ASN 21 HD22 -0.03 0.04 0.04 -0.04 7.74 7.75 1a2iA6 HIS 22 H 0.02 0.24 0.18 -0.55 8.41 8.30 1a2iA6 HIS 22 HA -0.07 0.20 0.81 -0.75 4.63 4.81 1a2iA6 HIS 22 HB2 -0.00 0.16 0.07 -0.04 3.26 3.45 1a2iA6 HIS 22 HB3 0.01 0.04 0.04 -0.04 3.20 3.24 1a2iA6 HIS 22 HD2 0.13 0.04 0.02 -0.04 6.97 7.11 1a2iA6 HIS 22 HE1 0.22 -0.01 -0.06 -0.04 7.75 7.87 1a2iA6 SER 23 H -0.02 0.03 0.03 -0.55 8.46 7.95 1a2iA6 SER 23 HA 0.00 0.21 0.51 -0.75 4.49 4.45 1a2iA6 SER 23 HB2 -0.03 -0.07 0.09 -0.04 3.95 3.90 1a2iA6 SER 23 HB3 -0.03 0.06 0.09 -0.04 3.93 4.01 1a2iA6 THR 24 H -0.10 -0.04 -0.74 -0.55 8.28 6.85 1a2iA6 THR 24 HA -0.13 0.25 0.86 -0.75 4.39 4.61 1a2iA6 THR 24 HB -0.23 0.05 -0.00 -0.04 4.32 4.10 1a2iA6 THR 24 HG23 -0.33 0.02 -0.05 -0.04 1.22 0.83 1a2iA6 HIS 25 H 0.01 0.10 -0.14 -0.55 8.41 7.83 1a2iA6 HIS 25 HA -0.03 0.17 0.74 -0.75 4.63 4.77 1a2iA6 HIS 25 HB2 -0.01 0.06 0.16 -0.04 3.26 3.43 1a2iA6 HIS 25 HB3 0.06 -0.00 0.16 -0.04 3.20 3.38 1a2iA6 HIS 25 HD2 0.11 0.01 -0.02 -0.04 6.97 7.03 1a2iA6 HIS 25 HE1 -0.18 -0.02 0.05 -0.04 7.75 7.55 1a2iA6 LYS 26 H -0.01 0.14 -0.83 -0.55 8.42 7.15 1a2iA6 LYS 26 HA 0.05 0.15 0.44 -0.75 4.32 4.21 1a2iA6 LYS 26 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.77 1a2iA6 LYS 26 HB3 0.01 0.00 0.01 -0.04 1.79 1.78 1a2iA6 LYS 26 HG2 0.03 0.15 0.08 -0.04 1.46 1.68 1a2iA6 LYS 26 HG3 -0.01 -0.21 -0.38 -0.04 1.46 0.82 1a2iA6 LYS 26 HD2 -0.01 0.06 0.15 -0.04 1.69 1.84 1a2iA6 LYS 26 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1a2iA6 LYS 26 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1a2iA6 LYS 26 HE3 0.00 -0.06 0.01 -0.04 2.99 2.89 1a2iA6 SER 27 H -0.00 0.11 -0.19 -0.55 8.46 7.83 1a2iA6 SER 27 HA 0.01 0.11 0.39 -0.75 4.49 4.24 1a2iA6 SER 27 HB2 -0.02 -0.00 0.06 -0.04 3.95 3.95 1a2iA6 SER 27 HB3 -0.00 0.01 -0.06 -0.04 3.93 3.84 1a2iA6 VAL 28 H 0.07 0.11 -0.89 -0.55 8.24 6.97 1a2iA6 VAL 28 HA 0.07 0.06 0.66 -0.75 4.13 4.16 1a2iA6 VAL 28 HB 0.18 0.19 0.07 -0.04 2.12 2.51 1a2iA6 VAL 28 HG13 0.11 0.01 -0.04 -0.04 0.97 1.01 1a2iA6 VAL 28 HG23 0.12 -0.05 -0.07 -0.04 0.95 0.91 1a2iA6 LYS 29 H 0.07 0.09 0.14 -0.55 8.42 8.16 1a2iA6 LYS 29 HA 0.07 0.17 0.50 -0.75 4.32 4.30 1a2iA6 LYS 29 HB2 0.06 0.06 0.14 -0.04 1.87 2.08 1a2iA6 LYS 29 HB3 0.07 -0.14 -0.03 -0.04 1.79 1.64 1a2iA6 LYS 29 HG2 0.06 -0.02 0.08 -0.04 1.46 1.54 1a2iA6 LYS 29 HG3 0.05 0.09 0.01 -0.04 1.46 1.57 1a2iA6 LYS 29 HD2 0.05 0.04 0.00 -0.04 1.69 1.73 1a2iA6 LYS 29 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.63 1a2iA6 LYS 29 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1a2iA6 LYS 29 HE3 0.05 -0.00 0.01 -0.04 2.99 3.01 1a2iA6 CYS 30 H 0.09 0.23 0.19 -0.55 8.50 8.47 1a2iA6 CYS 30 HA 0.17 0.11 0.41 -0.75 4.58 4.52 1a2iA6 CYS 30 HB2 0.18 0.03 0.01 -0.04 2.97 3.15 1a2iA6 CYS 30 HB3 0.09 0.02 0.07 -0.04 2.97 3.12 1a2iA6 GLY 31 H 0.10 0.06 -0.27 -0.55 8.43 7.78 1a2iA6 GLY 31 HA2 0.10 0.28 0.18 -0.51 4.01 4.06 1a2iA6 GLY 31 HA3 0.09 0.03 0.15 -0.51 4.01 3.77 1a2iA6 ASP 32 H 0.08 0.39 -0.84 -0.55 8.40 7.49 1a2iA6 ASP 32 HA 0.08 0.08 0.46 -0.75 4.63 4.49 1a2iA6 ASP 32 HB2 0.07 -0.17 0.10 -0.04 2.71 2.67 1a2iA6 ASP 32 HB3 0.06 0.13 0.02 -0.04 2.70 2.87 1a2iA6 CYS 33 H 0.02 0.16 -0.19 -0.55 8.50 7.94 1a2iA6 CYS 33 HA -0.11 0.24 0.88 -0.75 4.58 4.85 1a2iA6 CYS 33 HB2 -0.15 0.01 0.12 -0.04 2.97 2.91 1a2iA6 CYS 33 HB3 -0.45 -0.02 -0.00 -0.04 2.97 2.46 1a2iA6 HIS 34 H 0.02 0.44 0.16 -0.55 8.41 8.48 1a2iA6 HIS 34 HA -0.18 0.05 0.54 -0.75 4.63 4.29 1a2iA6 HIS 34 HB2 0.08 0.06 0.16 -0.04 3.26 3.52 1a2iA6 HIS 34 HB3 0.02 0.18 0.24 -0.04 3.20 3.60 1a2iA6 HIS 34 HD2 0.04 0.01 0.14 -0.04 6.97 7.11 1a2iA6 HIS 34 HE1 0.04 0.12 0.10 -0.04 7.75 7.97 1a2iA6 HIS 35 H -0.20 0.59 -0.43 -0.55 8.41 7.82 1a2iA6 HIS 35 HA -0.11 0.16 0.21 -0.75 4.63 4.14 1a2iA6 HIS 35 HB2 -0.90 0.00 0.02 -0.04 3.26 2.35 1a2iA6 HIS 35 HB3 -0.57 0.05 -0.01 -0.04 3.20 2.63 1a2iA6 HIS 35 HD2 -0.30 0.10 0.05 -0.04 6.97 6.78 1a2iA6 HIS 35 HE1 -0.09 -0.06 -0.12 -0.04 7.75 7.43 1a2iA6 PRO 36 HA 0.01 0.14 0.46 -0.51 4.44 4.54 1a2iA6 PRO 36 HB2 0.06 -0.09 -0.12 -0.04 2.28 2.09 1a2iA6 PRO 36 HB3 0.04 0.04 -0.04 -0.04 2.02 2.01 1a2iA6 PRO 36 HG2 0.12 -0.00 0.06 -0.04 2.03 2.17 1a2iA6 PRO 36 HG3 0.08 0.04 0.05 -0.04 2.03 2.16 1a2iA6 PRO 36 HD2 0.10 0.07 0.18 -0.04 3.68 3.99 1a2iA6 PRO 36 HD3 0.08 0.21 0.19 -0.04 3.65 4.08 1a2iA6 VAL 37 H 0.02 0.34 0.06 -0.55 8.24 8.11 1a2iA6 VAL 37 HA 0.10 0.16 0.90 -0.75 4.13 4.54 1a2iA6 VAL 37 HB 0.01 0.04 0.13 -0.04 2.12 2.27 1a2iA6 VAL 37 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 1a2iA6 VAL 37 HG23 0.15 0.04 -0.33 -0.04 0.95 0.76 1a2iA6 ASN 38 H 0.06 0.25 0.04 -0.55 8.53 8.32 1a2iA6 ASN 38 HA 0.03 0.05 0.34 -0.75 4.76 4.42 1a2iA6 ASN 38 HB2 0.02 0.03 -0.31 -0.04 2.88 2.58 1a2iA6 ASN 38 HB3 0.01 0.02 0.27 -0.04 2.79 3.05 1a2iA6 ASN 38 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1a2iA6 ASN 38 HD22 0.00 -0.02 0.01 -0.04 7.74 7.70 1a2iA6 GLY 39 H 0.03 -0.01 -0.77 -0.55 8.43 7.13 1a2iA6 GLY 39 HA2 0.03 0.01 0.16 -0.51 4.01 3.70 1a2iA6 GLY 39 HA3 0.02 0.23 0.75 -0.51 4.01 4.49 1a2iA6 LYS 40 H 0.00 0.24 -0.26 -0.55 8.42 7.85 1a2iA6 LYS 40 HA -0.02 0.18 0.85 -0.75 4.32 4.57 1a2iA6 LYS 40 HB2 -0.04 0.02 -0.03 -0.04 1.87 1.78 1a2iA6 LYS 40 HB3 -0.02 0.01 -0.08 -0.04 1.79 1.67 1a2iA6 LYS 40 HG2 -0.01 0.20 0.25 -0.04 1.46 1.86 1a2iA6 LYS 40 HG3 -0.03 -0.04 0.08 -0.04 1.46 1.43 1a2iA6 LYS 40 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1a2iA6 LYS 40 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 1a2iA6 LYS 40 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1a2iA6 LYS 40 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1a2iA6 GLU 41 H -0.03 0.24 0.04 -0.55 8.60 8.30 1a2iA6 GLU 41 HA -0.03 0.15 0.69 -0.75 4.29 4.35 1a2iA6 GLU 41 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1a2iA6 GLU 41 HB3 -0.03 0.00 0.07 -0.04 1.99 1.99 1a2iA6 GLU 41 HG2 0.03 0.24 -0.06 -0.04 2.34 2.51 1a2iA6 GLU 41 HG3 0.02 -0.10 -0.08 -0.04 2.34 2.15 1a2iA6 ASP 42 H -0.09 0.30 0.20 -0.55 8.40 8.27 1a2iA6 ASP 42 HA -0.49 0.21 0.86 -0.75 4.63 4.45 1a2iA6 ASP 42 HB2 -0.13 -0.01 -0.23 -0.04 2.71 2.29 1a2iA6 ASP 42 HB3 -0.12 0.02 -0.14 -0.04 2.70 2.41 1a2iA6 TYR 43 H -0.34 0.18 0.13 -0.55 8.29 7.70 1a2iA6 TYR 43 HA -0.52 0.18 0.95 -0.75 4.56 4.41 1a2iA6 TYR 43 HB2 -0.16 -0.01 0.12 -0.04 3.06 2.97 1a2iA6 TYR 43 HB3 -0.33 0.00 0.01 -0.04 2.98 2.62 1a2iA6 TYR 43 HD2 -0.29 0.07 -0.22 -0.04 7.15 6.66 1a2iA6 TYR 43 HE2 -0.07 0.13 -0.08 -0.04 6.85 6.78 1a2iA6 ARG 44 H 0.15 0.32 0.18 -0.55 8.46 8.55 1a2iA6 ARG 44 HA 0.06 0.13 0.54 -0.75 4.34 4.31 1a2iA6 ARG 44 HB2 0.03 -0.09 0.08 -0.04 1.90 1.89 1a2iA6 ARG 44 HB3 0.02 0.09 -0.26 -0.04 1.80 1.61 1a2iA6 ARG 44 HG2 0.09 -0.04 -0.36 -0.04 1.67 1.32 1a2iA6 ARG 44 HG3 0.03 0.05 -0.21 -0.04 1.67 1.50 1a2iA6 ARG 44 HD2 0.01 -0.07 -0.46 -0.04 3.22 2.67 1a2iA6 ARG 44 HD3 -0.01 0.07 -0.15 -0.04 3.22 3.09 1a2iA6 LYS 45 H 0.05 0.16 0.07 -0.55 8.42 8.14 1a2iA6 LYS 45 HA 0.07 0.12 0.65 -0.75 4.32 4.40 1a2iA6 LYS 45 HB2 0.03 0.02 -0.04 -0.04 1.87 1.84 1a2iA6 LYS 45 HB3 0.03 -0.05 -0.07 -0.04 1.79 1.67 1a2iA6 LYS 45 HG2 0.04 0.04 -0.03 -0.04 1.46 1.47 1a2iA6 LYS 45 HG3 0.06 0.04 -0.11 -0.04 1.46 1.41 1a2iA6 LYS 45 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.63 1a2iA6 LYS 45 HD3 0.03 -0.00 0.04 -0.04 1.68 1.70 1a2iA6 LYS 45 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1a2iA6 LYS 45 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 1a2iA6 CYS 46 H 0.03 0.18 0.16 -0.55 8.50 8.31 1a2iA6 CYS 46 HA 0.11 0.15 0.37 -0.75 4.58 4.45 1a2iA6 CYS 46 HB2 0.17 -0.05 0.09 -0.04 2.97 3.14 1a2iA6 CYS 46 HB3 0.08 0.06 0.10 -0.04 2.97 3.16 1a2iA6 GLY 47 H 0.08 0.06 -0.17 -0.55 8.43 7.86 1a2iA6 GLY 47 HA2 -0.07 0.22 0.45 -0.51 4.01 4.10 1a2iA6 GLY 47 HA3 -0.26 -0.02 0.32 -0.51 4.01 3.55 1a2iA6 THR 48 H 0.05 0.59 -0.47 -0.55 8.28 7.90 1a2iA6 THR 48 HA -0.01 0.10 0.72 -0.75 4.39 4.44 1a2iA6 THR 48 HB 0.02 0.12 0.06 -0.04 4.32 4.48 1a2iA6 THR 48 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.98 1a2iA6 ALA 49 H -0.01 0.18 0.11 -0.55 8.40 8.12 1a2iA6 ALA 49 HA -0.01 -0.02 0.35 -0.75 4.34 3.90 1a2iA6 ALA 49 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1a2iA6 GLY 50 H -0.01 0.07 0.22 -0.55 8.43 8.17 1a2iA6 GLY 50 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.81 1a2iA6 GLY 50 HA3 -0.01 0.20 0.82 -0.51 4.01 4.51 1a2iA6 CYS 51 H -0.02 0.74 0.09 -0.55 8.50 8.77 1a2iA6 CYS 51 HA -0.10 0.21 0.93 -0.75 4.58 4.86 1a2iA6 CYS 51 HB2 -0.00 0.00 0.29 -0.04 2.97 3.22 1a2iA6 CYS 51 HB3 -0.11 0.03 0.14 -0.04 2.97 2.98 1a2iA6 HIS 52 H 0.08 0.38 0.22 -0.55 8.41 8.54 1a2iA6 HIS 52 HA 0.11 0.20 0.94 -0.75 4.63 5.12 1a2iA6 HIS 52 HB2 0.21 0.14 0.12 -0.04 3.26 3.70 1a2iA6 HIS 52 HB3 0.30 -0.19 0.12 -0.04 3.20 3.40 1a2iA6 HIS 52 HD2 0.10 0.03 0.05 -0.04 6.97 7.10 1a2iA6 HIS 52 HE1 0.15 -0.04 -0.05 -0.04 7.75 7.76 1a2iA6 ASP 53 H 0.05 0.34 -0.37 -0.55 8.40 7.88 1a2iA6 ASP 53 HA 0.01 0.16 0.96 -0.75 4.63 5.00 1a2iA6 ASP 53 HB2 -0.00 -0.02 -0.22 -0.04 2.71 2.42 1a2iA6 ASP 53 HB3 0.00 0.03 0.17 -0.04 2.70 2.86 1a2iA6 SER 54 H 0.11 0.02 0.03 -0.55 8.46 8.07 1a2iA6 SER 54 HA 0.04 0.31 0.84 -0.75 4.49 4.93 1a2iA6 SER 54 HB2 0.05 0.04 -0.11 -0.04 3.95 3.89 1a2iA6 SER 54 HB3 0.08 0.04 -0.20 -0.04 3.93 3.80 1a2iA6 MET 55 H 0.08 -0.04 0.10 -0.55 8.47 8.06 1a2iA6 MET 55 HA 0.05 -0.00 0.29 -0.75 4.52 4.11 1a2iA6 MET 55 HB2 0.01 0.07 -0.54 -0.04 2.15 1.66 1a2iA6 MET 55 HB3 0.01 0.07 0.21 -0.04 2.03 2.28 1a2iA6 MET 55 HG2 0.00 0.05 0.01 -0.04 2.63 2.66 1a2iA6 MET 55 HG3 0.01 -0.00 0.07 -0.04 2.56 2.60 1a2iA6 MET 55 HE3 -0.04 -0.01 0.08 -0.04 2.10 2.09 1a2iA6 ASP 56 H 0.06 -0.22 -0.36 -0.55 8.40 7.33 1a2iA6 ASP 56 HA 0.00 0.34 0.81 -0.75 4.63 5.02 1a2iA6 ASP 56 HB2 0.03 0.00 -0.19 -0.04 2.71 2.51 1a2iA6 ASP 56 HB3 0.02 -0.09 -0.32 -0.04 2.70 2.27 1a2iA6 LYS 57 H 0.05 -0.13 -0.04 -0.55 8.42 7.74 1a2iA6 LYS 57 HA -0.07 -0.09 0.35 -0.75 4.32 3.76 1a2iA6 LYS 57 HB2 -0.13 -0.06 -0.16 -0.04 1.87 1.48 1a2iA6 LYS 57 HB3 -0.14 0.29 0.03 -0.04 1.79 1.93 1a2iA6 LYS 57 HG2 -0.84 -0.00 -0.15 -0.04 1.46 0.43 1a2iA6 LYS 57 HG3 -0.74 -0.03 -0.01 -0.04 1.46 0.63 1a2iA6 LYS 57 HD2 -0.21 0.05 0.01 -0.04 1.69 1.49 1a2iA6 LYS 57 HD3 -0.37 0.01 -0.05 -0.04 1.68 1.23 1a2iA6 LYS 57 HE2 -0.15 0.02 -0.01 -0.04 2.99 2.81 1a2iA6 LYS 57 HE3 -0.19 -0.07 -0.02 -0.04 2.99 2.67 1a2iA6 LYS 58 H -0.09 0.80 0.22 -0.55 8.42 8.80 1a2iA6 LYS 58 HA -0.07 0.07 0.44 -0.75 4.32 4.01 1a2iA6 LYS 58 HB2 -0.07 0.01 0.17 -0.04 1.87 1.93 1a2iA6 LYS 58 HB3 -0.04 0.02 0.20 -0.04 1.79 1.94 1a2iA6 LYS 58 HG2 -0.02 0.01 0.00 -0.04 1.46 1.40 1a2iA6 LYS 58 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.41 1a2iA6 LYS 58 HD2 -0.02 0.00 0.08 -0.04 1.69 1.72 1a2iA6 LYS 58 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 1a2iA6 LYS 58 HE2 -0.03 0.00 0.04 -0.04 2.99 2.96 1a2iA6 LYS 58 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 1a2iA6 ASP 59 H 0.03 0.94 0.19 -0.55 8.40 9.01 1a2iA6 ASP 59 HA 0.01 0.13 0.39 -0.75 4.63 4.40 1a2iA6 ASP 59 HB2 0.01 -0.18 -0.55 -0.04 2.71 1.95 1a2iA6 ASP 59 HB3 -0.00 -0.09 -0.17 -0.04 2.70 2.40 1a2iA6 LYS 60 H -0.03 0.34 0.14 -0.55 8.42 8.31 1a2iA6 LYS 60 HA -0.24 -0.00 0.68 -0.75 4.32 4.01 1a2iA6 LYS 60 HB2 0.03 0.02 -0.01 -0.04 1.87 1.86 1a2iA6 LYS 60 HB3 0.02 0.07 0.01 -0.04 1.79 1.85 1a2iA6 LYS 60 HG2 0.28 -0.01 0.03 -0.04 1.46 1.72 1a2iA6 LYS 60 HG3 0.25 0.11 0.23 -0.04 1.46 2.01 1a2iA6 LYS 60 HD2 0.07 -0.24 -0.62 -0.04 1.69 0.85 1a2iA6 LYS 60 HD3 0.09 0.01 -0.12 -0.04 1.68 1.63 1a2iA6 LYS 60 HE2 0.19 -0.04 -0.00 -0.04 2.99 3.09 1a2iA6 LYS 60 HE3 0.23 0.20 0.09 -0.04 2.99 3.47 1a2iA6 SER 61 H -1.02 0.11 -0.01 -0.55 8.46 7.00 1a2iA6 SER 61 HA -0.14 0.17 0.43 -0.75 4.49 4.20 1a2iA6 SER 61 HB2 -0.09 -0.05 -0.42 -0.04 3.95 3.34 1a2iA6 SER 61 HB3 -0.06 -0.11 0.03 -0.04 3.93 3.75 1a2iA6 ALA 62 H -0.11 -0.14 0.08 -0.55 8.40 7.69 1a2iA6 ALA 62 HA 0.23 0.15 0.38 -0.75 4.34 4.35 1a2iA6 ALA 62 HB3 0.10 0.08 -0.11 -0.04 1.41 1.44 1a2iA6 LYS 63 H 0.05 0.16 0.10 -0.55 8.42 8.18 1a2iA6 LYS 63 HA 0.15 0.30 0.42 -0.75 4.32 4.44 1a2iA6 LYS 63 HB2 0.04 -0.04 0.05 -0.04 1.87 1.88 1a2iA6 LYS 63 HB3 0.06 -0.04 -0.01 -0.04 1.79 1.76 1a2iA6 LYS 63 HG2 0.01 0.15 0.02 -0.04 1.46 1.60 1a2iA6 LYS 63 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 1a2iA6 LYS 63 HD2 0.02 -0.08 -0.08 -0.04 1.69 1.51 1a2iA6 LYS 63 HD3 -0.00 0.16 -0.02 -0.04 1.68 1.77 1a2iA6 LYS 63 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 1a2iA6 LYS 63 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 1a2iA6 GLY 64 H 0.08 -0.16 -0.56 -0.55 8.43 7.24 1a2iA6 GLY 64 HA2 0.17 -0.05 0.38 -0.51 4.01 4.00 1a2iA6 GLY 64 HA3 0.15 0.10 0.21 -0.51 4.01 3.95 1a2iA6 TYR 65 H 0.32 0.18 0.29 -0.55 8.29 8.54 1a2iA6 TYR 65 HA 0.01 0.18 0.35 -0.75 4.56 4.35 1a2iA6 TYR 65 HB2 0.13 0.39 0.19 -0.04 3.06 3.72 1a2iA6 TYR 65 HB3 0.12 -0.19 0.17 -0.04 2.98 3.04 1a2iA6 TYR 65 HD2 0.08 -0.00 -0.07 -0.04 7.15 7.12 1a2iA6 TYR 65 HE2 0.02 -0.04 -0.05 -0.04 6.85 6.74 1a2iA6 TYR 66 H 0.34 0.01 -0.21 -0.55 8.29 7.88 1a2iA6 TYR 66 HA -0.05 0.18 0.53 -0.75 4.56 4.48 1a2iA6 TYR 66 HB2 0.11 0.04 0.08 -0.04 3.06 3.25 1a2iA6 TYR 66 HB3 0.10 -0.11 0.08 -0.04 2.98 3.01 1a2iA6 TYR 66 HD2 0.02 0.03 -0.13 -0.04 7.15 7.03 1a2iA6 TYR 66 HE2 -0.19 0.05 0.00 -0.04 6.85 6.67 1a2iA6 HIS 67 H 0.21 0.60 -0.60 -0.55 8.41 8.08 1a2iA6 HIS 67 HA -0.01 0.11 0.92 -0.75 4.63 4.90 1a2iA6 HIS 67 HB2 0.12 0.16 0.18 -0.04 3.26 3.69 1a2iA6 HIS 67 HB3 0.11 -0.08 0.15 -0.04 3.20 3.34 1a2iA6 HIS 67 HD2 0.05 0.17 -0.28 -0.04 6.97 6.86 1a2iA6 HIS 67 HE1 0.02 0.19 -0.06 -0.04 7.75 7.85 1a2iA6 VAL 68 H -0.12 0.30 -0.14 -0.55 8.24 7.74 1a2iA6 VAL 68 HA -0.28 0.25 0.80 -0.75 4.13 4.15 1a2iA6 VAL 68 HB -0.30 0.03 0.17 -0.04 2.12 1.98 1a2iA6 VAL 68 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1a2iA6 VAL 68 HG23 -0.50 0.08 0.04 -0.04 0.95 0.53 1a2iA6 MET 69 H -0.29 -0.01 -0.41 -0.55 8.47 7.21 1a2iA6 MET 69 HA -0.44 0.14 1.02 -0.75 4.52 4.49 1a2iA6 MET 69 HB2 -0.57 0.01 0.03 -0.04 2.15 1.58 1a2iA6 MET 69 HB3 -0.66 0.02 0.12 -0.04 2.03 1.47 1a2iA6 MET 69 HG2 -0.57 0.07 -0.17 -0.04 2.63 1.92 1a2iA6 MET 69 HG3 -0.82 -0.04 -0.01 -0.04 2.56 1.64 1a2iA6 MET 69 HE3 -0.35 -0.00 -0.04 -0.04 2.10 1.67 1a2iA6 HIS 70 H -0.26 -0.02 -0.25 -0.55 8.41 7.34 1a2iA6 HIS 70 HA -0.21 0.12 0.83 -0.75 4.63 4.61 1a2iA6 HIS 70 HB2 -0.40 -0.02 0.14 -0.04 3.26 2.95 1a2iA6 HIS 70 HB3 -0.21 0.05 0.04 -0.04 3.20 3.04 1a2iA6 HIS 70 HD2 -0.08 0.07 -0.01 -0.04 6.97 6.90 1a2iA6 HIS 70 HE1 -0.23 -0.06 -0.00 -0.04 7.75 7.41 1a2iA6 ASP 71 H -0.15 0.08 0.14 -0.55 8.40 7.93 1a2iA6 ASP 71 HA -0.07 -0.03 0.38 -0.75 4.63 4.15 1a2iA6 ASP 71 HB2 -0.30 -0.09 0.34 -0.04 2.71 2.62 1a2iA6 ASP 71 HB3 -0.61 0.16 0.06 -0.04 2.70 2.27 1a2iA6 LYS 72 H -0.05 0.04 0.23 -0.55 8.42 8.08 1a2iA6 LYS 72 HA -0.08 0.11 0.86 -0.75 4.32 4.46 1a2iA6 LYS 72 HB2 -0.02 0.00 0.08 -0.04 1.87 1.88 1a2iA6 LYS 72 HB3 -0.03 0.03 0.13 -0.04 1.79 1.88 1a2iA6 LYS 72 HG2 -0.03 0.01 -0.08 -0.04 1.46 1.33 1a2iA6 LYS 72 HG3 -0.06 0.28 -0.08 -0.04 1.46 1.56 1a2iA6 LYS 72 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.63 1a2iA6 LYS 72 HD3 -0.02 -0.10 0.06 -0.04 1.68 1.58 1a2iA6 LYS 72 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 1a2iA6 LYS 72 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.96 1a2iA6 ASN 73 H -0.03 -0.04 0.04 -0.55 8.53 7.95 1a2iA6 ASN 73 HA -0.02 0.17 0.48 -0.75 4.76 4.63 1a2iA6 ASN 73 HB2 0.02 -0.08 0.18 -0.04 2.88 2.95 1a2iA6 ASN 73 HB3 0.02 0.03 0.20 -0.04 2.79 3.00 1a2iA6 ASN 73 HD21 0.02 -0.01 0.04 -0.04 7.03 7.03 1a2iA6 ASN 73 HD22 0.01 0.02 0.01 -0.04 7.74 7.73 1a2iA6 THR 74 H -0.04 0.73 0.01 -0.55 8.28 8.43 1a2iA6 THR 74 HA 0.02 0.13 0.84 -0.75 4.39 4.62 1a2iA6 THR 74 HB 0.01 -0.13 0.05 -0.04 4.32 4.22 1a2iA6 THR 74 HG23 -0.32 0.06 -0.46 -0.04 1.22 0.46 1a2iA6 LYS 75 H -0.07 0.13 0.15 -0.55 8.42 8.07 1a2iA6 LYS 75 HA -0.21 0.08 0.43 -0.75 4.32 3.86 1a2iA6 LYS 75 HB2 -0.23 -0.01 0.12 -0.04 1.87 1.71 1a2iA6 LYS 75 HB3 -0.49 -0.01 0.11 -0.04 1.79 1.36 1a2iA6 LYS 75 HG2 -1.27 0.02 -0.08 -0.04 1.46 0.09 1a2iA6 LYS 75 HG3 -0.44 0.02 0.14 -0.04 1.46 1.13 1a2iA6 LYS 75 HD2 -0.22 -0.00 0.03 -0.04 1.69 1.45 1a2iA6 LYS 75 HD3 -0.20 -0.02 0.03 -0.04 1.68 1.45 1a2iA6 LYS 75 HE2 -0.16 -0.01 0.01 -0.04 2.99 2.79 1a2iA6 LYS 75 HE3 -0.47 0.03 -0.01 -0.04 2.99 2.49 1a2iA6 PHE 76 H -0.02 0.01 -0.27 -0.55 8.34 7.50 1a2iA6 PHE 76 HA -0.02 0.20 0.91 -0.75 4.62 4.96 1a2iA6 PHE 76 HB2 -0.07 -0.06 -0.02 -0.04 3.15 2.95 1a2iA6 PHE 76 HB3 -0.01 0.16 0.03 -0.04 3.06 3.20 1a2iA6 PHE 76 HD2 -0.11 -0.00 -0.00 -0.04 7.28 7.13 1a2iA6 PHE 76 HE2 -0.13 -0.02 -0.02 -0.04 7.38 7.17 1a2iA6 PHE 76 HZ -0.08 0.01 -0.02 -0.04 7.32 7.19 1a2iA6 LYS 77 H 0.15 0.16 0.15 -0.55 8.42 8.32 1a2iA6 LYS 77 HA 0.01 0.02 0.45 -0.75 4.32 4.04 1a2iA6 LYS 77 HB2 0.06 0.07 0.20 -0.04 1.87 2.16 1a2iA6 LYS 77 HB3 0.03 -0.00 -0.01 -0.04 1.79 1.76 1a2iA6 LYS 77 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 1a2iA6 LYS 77 HG3 0.04 0.02 0.03 -0.04 1.46 1.50 1a2iA6 LYS 77 HD2 0.05 -0.00 0.03 -0.04 1.69 1.72 1a2iA6 LYS 77 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1a2iA6 LYS 77 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 1a2iA6 LYS 77 HE3 0.05 0.02 0.03 -0.04 2.99 3.05 1a2iA6 SER 78 H -0.05 0.05 0.23 -0.55 8.46 8.14 1a2iA6 SER 78 HA -0.13 0.32 0.77 -0.75 4.49 4.70 1a2iA6 SER 78 HB2 -0.21 -0.03 -0.20 -0.04 3.95 3.47 1a2iA6 SER 78 HB3 -0.13 0.18 0.12 -0.04 3.93 4.06 1a2iA6 CYS 79 H -0.28 0.32 0.09 -0.55 8.50 8.09 1a2iA6 CYS 79 HA -0.28 0.06 0.34 -0.75 4.58 3.94 1a2iA6 CYS 79 HB2 -0.44 0.21 0.24 -0.04 2.97 2.94 1a2iA6 CYS 79 HB3 -0.46 0.02 0.09 -0.04 2.97 2.58 1a2iA6 VAL 80 H -0.31 0.26 -0.22 -0.55 8.24 7.41 1a2iA6 VAL 80 HA -0.15 0.10 0.42 -0.75 4.13 3.74 1a2iA6 VAL 80 HB -0.13 0.11 0.13 -0.04 2.12 2.19 1a2iA6 VAL 80 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 1a2iA6 VAL 80 HG23 -0.16 0.02 0.17 -0.04 0.95 0.93 1a2iA6 GLY 81 H -0.12 0.11 -0.39 -0.55 8.43 7.49 1a2iA6 GLY 81 HA2 -0.03 0.01 0.33 -0.51 4.01 3.81 1a2iA6 GLY 81 HA3 -0.05 -0.01 0.34 -0.51 4.01 3.78 1a2iA6 CYS 82 H -0.03 0.95 -0.15 -0.55 8.50 8.72 1a2iA6 CYS 82 HA 0.04 0.01 0.42 -0.75 4.58 4.30 1a2iA6 CYS 82 HB2 0.04 -0.01 0.01 -0.04 2.97 2.97 1a2iA6 CYS 82 HB3 0.11 0.11 0.05 -0.04 2.97 3.21 1a2iA6 HIS 83 H 0.14 0.62 -0.07 -0.55 8.41 8.56 1a2iA6 HIS 83 HA 0.00 -0.05 0.38 -0.75 4.63 4.20 1a2iA6 HIS 83 HB2 -0.03 0.07 0.21 -0.04 3.26 3.47 1a2iA6 HIS 83 HB3 -0.01 -0.17 -0.18 -0.04 3.20 2.79 1a2iA6 HIS 83 HD2 0.05 -0.08 0.02 -0.04 6.97 6.91 1a2iA6 HIS 83 HE1 0.04 -0.04 0.04 -0.04 7.75 7.75 1a2iA6 VAL 84 H 0.07 1.14 -0.15 -0.55 8.24 8.75 1a2iA6 VAL 84 HA 0.03 -0.05 0.35 -0.75 4.13 3.71 1a2iA6 VAL 84 HB 0.01 0.28 0.14 -0.04 2.12 2.51 1a2iA6 VAL 84 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.86 1a2iA6 VAL 84 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 1a2iA6 GLU 85 H 0.03 0.43 -0.27 -0.55 8.60 8.25 1a2iA6 GLU 85 HA 0.01 0.02 0.53 -0.75 4.29 4.09 1a2iA6 GLU 85 HB2 0.02 0.11 0.24 -0.04 2.09 2.42 1a2iA6 GLU 85 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.92 1a2iA6 GLU 85 HG2 0.01 -0.03 0.03 -0.04 2.34 2.30 1a2iA6 GLU 85 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 1a2iA6 VAL 86 H 0.02 0.52 -0.04 -0.55 8.24 8.19 1a2iA6 VAL 86 HA -0.01 0.04 0.49 -0.75 4.13 3.89 1a2iA6 VAL 86 HB -0.06 0.01 0.18 -0.04 2.12 2.21 1a2iA6 VAL 86 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.70 1a2iA6 VAL 86 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.82 1a2iA6 ALA 87 H -0.01 1.14 0.12 -0.55 8.40 9.10 1a2iA6 ALA 87 HA -0.03 -0.06 0.32 -0.75 4.34 3.82 1a2iA6 ALA 87 HB3 -0.01 0.01 -0.18 -0.04 1.41 1.19 1a2iA6 GLY 88 H -0.00 0.22 -0.75 -0.55 8.43 7.34 1a2iA6 GLY 88 HA2 0.00 0.09 0.30 -0.51 4.01 3.89 1a2iA6 GLY 88 HA3 -0.00 -0.02 0.24 -0.51 4.01 3.72 1a2iA6 ALA 89 H -0.00 0.13 0.11 -0.55 8.40 8.09 1a2iA6 ALA 89 HA -0.00 0.11 0.75 -0.75 4.34 4.45 1a2iA6 ALA 89 HB3 -0.00 -0.01 0.17 -0.04 1.41 1.53 1a2iA6 ASP 90 H -0.00 0.43 -0.35 -0.55 8.40 7.92 1a2iA6 ASP 90 HA -0.01 0.08 0.73 -0.75 4.63 4.68 1a2iA6 ASP 90 HB2 -0.01 0.16 -0.18 -0.04 2.71 2.64 1a2iA6 ASP 90 HB3 -0.01 0.02 0.18 -0.04 2.70 2.84 1a2iA6 ALA 91 H -0.00 0.22 0.06 -0.55 8.40 8.13 1a2iA6 ALA 91 HA 0.00 0.13 0.33 -0.75 4.34 4.05 1a2iA6 ALA 91 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 1a2iA6 ALA 92 H -0.00 0.12 -0.10 -0.55 8.40 7.87 1a2iA6 ALA 92 HA -0.00 0.11 0.30 -0.75 4.34 4.00 1a2iA6 ALA 92 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1a2iA6 LYS 93 H -0.01 0.14 -0.25 -0.55 8.42 7.74 1a2iA6 LYS 93 HA -0.03 0.05 0.45 -0.75 4.32 4.03 1a2iA6 LYS 93 HB2 -0.03 0.17 0.13 -0.04 1.87 2.10 1a2iA6 LYS 93 HB3 -0.05 -0.00 0.01 -0.04 1.79 1.71 1a2iA6 LYS 93 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.36 1a2iA6 LYS 93 HG3 -0.03 -0.09 0.00 -0.04 1.46 1.31 1a2iA6 LYS 93 HD2 -0.05 0.08 -0.07 -0.04 1.69 1.61 1a2iA6 LYS 93 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.55 1a2iA6 LYS 93 HE2 -0.03 -0.10 0.00 -0.04 2.99 2.83 1a2iA6 LYS 93 HE3 -0.03 0.12 0.00 -0.04 2.99 3.04 1a2iA6 LYS 94 H -0.00 0.82 -0.07 -0.55 8.42 8.62 1a2iA6 LYS 94 HA 0.02 -0.04 0.41 -0.75 4.32 3.95 1a2iA6 LYS 94 HB2 0.00 0.13 -0.09 -0.04 1.87 1.87 1a2iA6 LYS 94 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 1a2iA6 LYS 94 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.39 1a2iA6 LYS 94 HG3 0.02 -0.06 0.11 -0.04 1.46 1.49 1a2iA6 LYS 94 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 1a2iA6 LYS 94 HD3 0.01 0.10 -0.10 -0.04 1.68 1.64 1a2iA6 LYS 94 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 1a2iA6 LYS 94 HE3 0.01 0.06 0.01 -0.04 2.99 3.02 1a2iA6 LYS 95 H 0.01 0.37 -0.76 -0.55 8.42 7.49 1a2iA6 LYS 95 HA 0.03 0.08 0.89 -0.75 4.32 4.56 1a2iA6 LYS 95 HB2 0.01 0.05 -0.10 -0.04 1.87 1.79 1a2iA6 LYS 95 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 1a2iA6 LYS 95 HG2 0.02 0.05 0.11 -0.04 1.46 1.60 1a2iA6 LYS 95 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 1a2iA6 LYS 95 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 1a2iA6 LYS 95 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1a2iA6 LYS 95 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1a2iA6 LYS 95 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1a2iA6 ASP 96 H 0.01 0.18 0.04 -0.55 8.40 8.08 1a2iA6 ASP 96 HA 0.02 0.18 1.05 -0.75 4.63 5.12 1a2iA6 ASP 96 HB2 -0.01 0.11 0.07 -0.04 2.71 2.84 1a2iA6 ASP 96 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.67 1a2iA6 LEU 97 H 0.03 0.21 0.15 -0.55 8.37 8.20 1a2iA6 LEU 97 HA 0.09 0.16 0.99 -0.75 4.35 4.83 1a2iA6 LEU 97 HB2 -0.02 0.13 0.07 -0.04 1.64 1.78 1a2iA6 LEU 97 HB3 -0.16 -0.05 0.03 -0.04 1.64 1.42 1a2iA6 LEU 97 HG -0.10 -0.08 -0.13 -0.04 1.64 1.29 1a2iA6 LEU 97 HD13 -0.22 -0.00 -0.06 -0.04 0.93 0.61 1a2iA6 LEU 97 HD23 -0.25 0.06 0.00 -0.04 0.89 0.66 1a2iA6 THR 98 H 0.06 0.16 0.02 -0.55 8.28 7.97 1a2iA6 THR 98 HA 0.06 0.19 0.86 -0.75 4.39 4.75 1a2iA6 THR 98 HB 0.04 -0.04 0.12 -0.04 4.32 4.41 1a2iA6 THR 98 HG23 0.08 -0.01 -0.22 -0.04 1.22 1.03 1a2iA6 GLY 99 H 0.06 -0.15 -0.52 -0.55 8.43 7.27 1a2iA6 GLY 99 HA2 0.05 0.10 0.43 -0.51 4.01 4.09 1a2iA6 GLY 99 HA3 0.05 0.23 0.15 -0.51 4.01 3.93 1a2iA6 CYS 100 H 0.06 0.07 0.19 -0.55 8.50 8.26 1a2iA6 CYS 100 HA 0.13 0.22 0.87 -0.75 4.58 5.04 1a2iA6 CYS 100 HB2 0.04 -0.02 0.15 -0.04 2.97 3.09 1a2iA6 CYS 100 HB3 0.03 -0.01 -0.02 -0.04 2.97 2.93 1a2iA6 LYS 101 H 0.05 0.13 0.16 -0.55 8.42 8.21 1a2iA6 LYS 101 HA 0.08 0.13 0.76 -0.75 4.32 4.53 1a2iA6 LYS 101 HB2 0.02 0.03 -0.17 -0.04 1.87 1.71 1a2iA6 LYS 101 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 1a2iA6 LYS 101 HG2 0.03 0.05 -0.07 -0.04 1.46 1.43 1a2iA6 LYS 101 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 1a2iA6 LYS 101 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 1a2iA6 LYS 101 HD3 0.02 0.02 -0.07 -0.04 1.68 1.61 1a2iA6 LYS 101 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1a2iA6 LYS 101 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1a2iA6 LYS 102 H 0.07 0.11 0.03 -0.55 8.42 8.07 1a2iA6 LYS 102 HA 0.04 0.06 0.39 -0.75 4.32 4.06 1a2iA6 LYS 102 HB2 0.03 0.10 -0.28 -0.04 1.87 1.68 1a2iA6 LYS 102 HB3 0.02 -0.01 0.29 -0.04 1.79 2.06 1a2iA6 LYS 102 HG2 0.03 0.09 0.07 -0.04 1.46 1.61 1a2iA6 LYS 102 HG3 0.02 -0.06 -0.06 -0.04 1.46 1.32 1a2iA6 LYS 102 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 1a2iA6 LYS 102 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 1a2iA6 LYS 102 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 1a2iA6 LYS 102 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1a2iA6 SER 103 H 0.08 0.64 0.02 -0.55 8.46 8.65 1a2iA6 SER 103 HA 0.03 0.35 0.96 -0.75 4.49 5.07 1a2iA6 SER 103 HB2 0.05 -0.25 -0.12 -0.04 3.95 3.58 1a2iA6 SER 103 HB3 0.05 0.19 -0.17 -0.04 3.93 3.96 1a2iA6 LYS 104 H 0.03 0.22 0.03 -0.55 8.42 8.14 1a2iA6 LYS 104 HA 0.01 0.10 0.45 -0.75 4.32 4.13 1a2iA6 LYS 104 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 1a2iA6 LYS 104 HB3 0.01 -0.06 0.09 -0.04 1.79 1.79 1a2iA6 LYS 104 HG2 0.00 -0.12 0.18 -0.04 1.46 1.48 1a2iA6 LYS 104 HG3 -0.02 0.01 0.15 -0.04 1.46 1.56 1a2iA6 LYS 104 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1a2iA6 LYS 104 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1a2iA6 LYS 104 HE2 -0.04 0.01 0.02 -0.04 2.99 2.93 1a2iA6 LYS 104 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 1a2iA6 CYS 105 H -0.00 -0.01 -0.24 -0.55 8.50 7.70 1a2iA6 CYS 105 HA -0.06 0.14 0.62 -0.75 4.58 4.52 1a2iA6 CYS 105 HB2 -0.23 -0.03 0.03 -0.04 2.97 2.70 1a2iA6 CYS 105 HB3 -0.35 -0.01 -0.01 -0.04 2.97 2.55 1a2iA6 HIS 106 H -0.02 0.06 -0.15 -0.55 8.41 7.75 1a2iA6 HIS 106 HA 0.04 0.21 0.77 -0.75 4.63 4.90 1a2iA6 HIS 106 HB2 0.05 0.03 -0.05 -0.04 3.26 3.26 1a2iA6 HIS 106 HB3 0.05 -0.03 0.02 -0.04 3.20 3.19 1a2iA6 HIS 106 HD2 0.09 0.11 -0.00 -0.04 6.97 7.12 1a2iA6 HIS 106 HE1 0.12 0.06 -0.13 -0.04 7.75 7.75 1a2iA6 GLU 107 H 0.12 0.21 0.03 -0.55 8.60 8.42 1a2iA6 GLU 107 HA 0.06 0.20 0.80 -0.75 4.29 4.60 1a2iA6 GLU 107 HB2 0.05 0.02 0.01 -0.04 2.09 2.13 1a2iA6 GLU 107 HB3 0.04 -0.02 0.03 -0.04 1.99 2.00 1a2iA6 GLU 107 HG2 0.04 0.37 -0.38 -0.04 2.34 2.33 1a2iA6 GLU 107 HG3 0.03 0.03 -0.17 -0.04 2.34 2.19