============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 1.899 4.940 5.370 -99.200 -91.000 HIS 18 0.900 4.419 -0.866 2.791 -99.200 -91.000 HIS 26 0.900 13.229 -0.923 -1.851 -99.200 -91.000 HIS 33 0.900 10.320 2.729 -4.750 -99.200 -91.000 PHE 36 1.000 -3.026 5.878 -5.308 -99.200 -91.000 PHE 46 1.000 10.060 -6.363 -1.358 -99.200 -91.000 TYR 48 0.840 5.602 -6.712 -5.685 -99.200 -91.000 TRP 59 1.040 0.070 -1.886 -6.349 -99.200 -91.000 TRP6 59 1.020 -1.522 -3.044 -4.971 -99.200 -91.000 TYR 67 0.840 -2.549 -5.250 -0.824 -99.200 -91.000 TYR 74 0.840 -6.565 -6.944 -5.173 -99.200 -91.000 PHE 82 1.000 -2.907 -3.619 8.248 -99.200 -91.000 TYR 97 0.840 0.574 9.965 3.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2giwA12 GLY 1 HA2 0.01 0.01 0.06 -0.51 4.01 3.58 2giwA12 GLY 1 HA3 0.01 -0.18 -0.07 -0.51 4.01 3.26 2giwA12 ASP 2 H 0.01 0.03 0.08 -0.55 8.40 7.97 2giwA12 ASP 2 HA -0.00 0.25 0.14 -0.75 4.63 4.26 2giwA12 ASP 2 HB2 0.00 -0.03 0.11 -0.04 2.71 2.76 2giwA12 ASP 2 HB3 -0.01 -0.25 0.02 -0.04 2.70 2.43 2giwA12 VAL 3 H 0.02 0.14 -0.10 -0.55 8.24 7.75 2giwA12 VAL 3 HA 0.05 0.03 0.30 -0.75 4.13 3.76 2giwA12 VAL 3 HB 0.01 0.20 0.17 -0.04 2.12 2.45 2giwA12 VAL 3 HG13 0.05 0.01 -0.10 -0.04 0.97 0.90 2giwA12 VAL 3 HG23 0.01 0.06 -0.21 -0.04 0.95 0.78 2giwA12 GLU 4 H -0.01 0.79 0.01 -0.55 8.60 8.84 2giwA12 GLU 4 HA -0.08 0.13 0.40 -0.75 4.29 3.99 2giwA12 GLU 4 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 2giwA12 GLU 4 HB3 -0.03 0.03 0.00 -0.04 1.99 1.95 2giwA12 GLU 4 HG2 -0.02 -0.00 0.09 -0.04 2.34 2.36 2giwA12 GLU 4 HG3 -0.02 0.05 0.08 -0.04 2.34 2.41 2giwA12 LYS 5 H -0.02 0.10 -0.25 -0.55 8.42 7.70 2giwA12 LYS 5 HA -0.02 0.17 0.48 -0.75 4.32 4.19 2giwA12 LYS 5 HB2 0.00 -0.13 0.03 -0.04 1.87 1.73 2giwA12 LYS 5 HB3 -0.00 0.06 0.03 -0.04 1.79 1.83 2giwA12 LYS 5 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.44 2giwA12 LYS 5 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 2giwA12 LYS 5 HD2 -0.00 0.06 0.00 -0.04 1.69 1.71 2giwA12 LYS 5 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 2giwA12 LYS 5 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2giwA12 LYS 5 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 2giwA12 GLY 6 H -0.00 -0.06 -0.54 -0.55 8.43 7.27 2giwA12 GLY 6 HA2 0.07 -0.05 0.12 -0.51 4.01 3.64 2giwA12 GLY 6 HA3 0.08 0.21 0.05 -0.51 4.01 3.84 2giwA12 LYS 7 H -0.23 0.70 -0.07 -0.55 8.42 8.27 2giwA12 LYS 7 HA -0.72 -0.00 0.34 -0.75 4.32 3.18 2giwA12 LYS 7 HB2 -0.97 0.02 0.05 -0.04 1.87 0.93 2giwA12 LYS 7 HB3 -1.82 0.00 0.09 -0.04 1.79 0.02 2giwA12 LYS 7 HG2 -0.30 0.09 0.19 -0.04 1.46 1.40 2giwA12 LYS 7 HG3 -0.25 0.04 0.00 -0.04 1.46 1.21 2giwA12 LYS 7 HD2 -0.20 0.01 -0.02 -0.04 1.69 1.44 2giwA12 LYS 7 HD3 -0.28 0.00 -0.02 -0.04 1.68 1.34 2giwA12 LYS 7 HE2 -0.10 -0.05 -0.02 -0.04 2.99 2.78 2giwA12 LYS 7 HE3 -0.10 0.01 0.06 -0.04 2.99 2.92 2giwA12 LYS 8 H -0.10 0.34 -0.32 -0.55 8.42 7.79 2giwA12 LYS 8 HA -0.03 0.08 0.43 -0.75 4.32 4.04 2giwA12 LYS 8 HB2 -0.03 0.05 0.20 -0.04 1.87 2.04 2giwA12 LYS 8 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.70 2giwA12 LYS 8 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.37 2giwA12 LYS 8 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 2giwA12 LYS 8 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 2giwA12 LYS 8 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2giwA12 LYS 8 HE2 -0.02 -0.02 0.05 -0.04 2.99 2.96 2giwA12 LYS 8 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 2giwA12 ILE 9 H 0.01 0.60 -0.05 -0.55 8.25 8.26 2giwA12 ILE 9 HA 0.00 0.06 0.31 -0.75 4.18 3.80 2giwA12 ILE 9 HB 0.04 0.05 0.11 -0.04 1.89 2.05 2giwA12 ILE 9 HG12 0.01 0.02 0.01 -0.04 1.49 1.49 2giwA12 ILE 9 HG13 0.00 0.05 0.08 -0.04 1.21 1.30 2giwA12 ILE 9 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 2giwA12 ILE 9 HD13 0.01 -0.06 -0.10 -0.04 0.88 0.70 2giwA12 PHE 10 H 0.15 0.64 -0.08 -0.55 8.34 8.50 2giwA12 PHE 10 HA 0.02 -0.02 0.47 -0.75 4.62 4.34 2giwA12 PHE 10 HB2 0.13 -0.05 0.10 -0.04 3.15 3.29 2giwA12 PHE 10 HB3 0.05 0.13 0.19 -0.04 3.06 3.39 2giwA12 PHE 10 HD2 0.06 0.03 0.01 -0.04 7.28 7.34 2giwA12 PHE 10 HE2 -0.05 0.02 -0.01 -0.04 7.38 7.30 2giwA12 PHE 10 HZ -0.02 0.20 0.01 -0.04 7.32 7.46 2giwA12 VAL 11 H 0.23 0.64 -0.04 -0.55 8.24 8.52 2giwA12 VAL 11 HA -0.16 -0.14 0.32 -0.75 4.13 3.39 2giwA12 VAL 11 HB 0.06 0.17 0.23 -0.04 2.12 2.55 2giwA12 VAL 11 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 2giwA12 VAL 11 HG23 0.26 0.00 0.08 -0.04 0.95 1.26 2giwA12 GLN 12 H -0.04 0.52 -0.32 -0.55 8.47 8.09 2giwA12 GLN 12 HA -0.03 -0.01 0.40 -0.75 4.36 3.96 2giwA12 GLN 12 HB2 -0.02 0.09 0.15 -0.04 2.15 2.33 2giwA12 GLN 12 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 2giwA12 GLN 12 HG2 -0.02 0.00 0.06 -0.04 2.40 2.41 2giwA12 GLN 12 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.36 2giwA12 GLN 12 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.94 2giwA12 GLN 12 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.59 2giwA12 LYS 13 H -0.12 0.49 -0.05 -0.55 8.42 8.17 2giwA12 LYS 13 HA -0.03 0.17 0.88 -0.75 4.32 4.59 2giwA12 LYS 13 HB2 0.09 -0.00 0.15 -0.04 1.87 2.07 2giwA12 LYS 13 HB3 0.01 -0.00 -0.11 -0.04 1.79 1.65 2giwA12 LYS 13 HG2 -0.04 0.11 0.05 -0.04 1.46 1.54 2giwA12 LYS 13 HG3 0.18 -0.07 -0.07 -0.04 1.46 1.46 2giwA12 LYS 13 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 2giwA12 LYS 13 HD3 0.03 -0.15 -0.11 -0.04 1.68 1.42 2giwA12 LYS 13 HE2 0.14 -0.02 -0.01 -0.04 2.99 3.06 2giwA12 LYS 13 HE3 0.05 0.05 -0.01 -0.04 2.99 3.03 2giwA12 CYS 14 H -0.35 0.59 0.23 -0.55 8.50 8.42 2giwA12 CYS 14 HA -0.06 0.20 0.80 -0.75 4.58 4.76 2giwA12 CYS 14 HB2 -1.84 -0.02 0.03 -0.04 2.97 1.10 2giwA12 CYS 14 HB3 -0.42 -0.03 0.00 -0.04 2.97 2.48 2giwA12 ALA 15 H -0.50 0.25 0.06 -0.55 8.40 7.67 2giwA12 ALA 15 HA 0.03 0.13 -0.15 -0.75 4.34 3.59 2giwA12 ALA 15 HB3 0.01 0.08 0.05 -0.04 1.41 1.51 2giwA12 GLN 16 H -0.07 0.16 -0.44 -0.55 8.47 7.57 2giwA12 GLN 16 HA -0.03 0.04 0.35 -0.75 4.36 3.96 2giwA12 GLN 16 HB2 -0.03 0.01 -0.02 -0.04 2.15 2.06 2giwA12 GLN 16 HB3 -0.04 0.02 -0.00 -0.04 2.02 1.96 2giwA12 GLN 16 HG2 -0.04 -0.10 -0.47 -0.04 2.40 1.75 2giwA12 GLN 16 HG3 -0.02 0.05 -0.19 -0.04 2.39 2.18 2giwA12 GLN 16 HE21 0.02 0.55 0.06 -0.04 6.97 7.56 2giwA12 GLN 16 HE22 -0.03 -0.08 0.06 -0.04 7.69 7.60 2giwA12 CYS 17 H -0.04 0.41 -0.36 -0.55 8.50 7.97 2giwA12 CYS 17 HA -0.12 0.07 0.71 -0.75 4.58 4.50 2giwA12 CYS 17 HB2 -0.13 0.05 0.02 -0.04 2.97 2.86 2giwA12 CYS 17 HB3 -0.30 0.01 -0.23 -0.04 2.97 2.41 2giwA12 HIS 18 H 0.07 0.33 -0.10 -0.55 8.41 8.16 2giwA12 HIS 18 HA -0.02 0.15 0.40 -0.75 4.63 4.40 2giwA12 HIS 18 HB2 0.13 -0.03 -0.10 -0.04 3.26 3.21 2giwA12 HIS 18 HB3 0.15 -0.15 -0.01 -0.04 3.20 3.15 2giwA12 HIS 18 HD2 -0.03 0.03 -0.06 -0.04 6.97 6.87 2giwA12 HIS 18 HE1 -0.04 -0.06 -0.06 -0.04 7.75 7.53 2giwA12 THR 19 H 0.02 0.33 -0.14 -0.55 8.28 7.95 2giwA12 THR 19 HA 0.14 0.05 0.44 -0.75 4.39 4.27 2giwA12 THR 19 HB -0.01 -0.04 0.18 -0.04 4.32 4.41 2giwA12 THR 19 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 2giwA12 VAL 20 H 0.22 0.59 0.11 -0.55 8.24 8.61 2giwA12 VAL 20 HA -0.03 -0.21 0.29 -0.75 4.13 3.42 2giwA12 VAL 20 HB -0.14 0.07 -0.01 -0.04 2.12 2.00 2giwA12 VAL 20 HG13 -0.17 -0.00 0.05 -0.04 0.97 0.81 2giwA12 VAL 20 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 2giwA12 GLU 21 H -0.03 -0.14 0.16 -0.55 8.60 8.03 2giwA12 GLU 21 HA 0.00 0.10 0.28 -0.75 4.29 3.92 2giwA12 GLU 21 HB2 0.01 0.13 -0.39 -0.04 2.09 1.80 2giwA12 GLU 21 HB3 0.00 -0.01 0.09 -0.04 1.99 2.03 2giwA12 GLU 21 HG2 0.03 0.13 0.21 -0.04 2.34 2.68 2giwA12 GLU 21 HG3 0.02 -0.03 0.00 -0.04 2.34 2.29 2giwA12 LYS 22 H -0.03 0.10 0.06 -0.55 8.42 7.99 2giwA12 LYS 22 HA -0.01 -0.02 0.23 -0.75 4.32 3.77 2giwA12 LYS 22 HB2 0.03 0.12 -0.11 -0.04 1.87 1.87 2giwA12 LYS 22 HB3 0.07 0.02 0.18 -0.04 1.79 2.02 2giwA12 LYS 22 HG2 0.05 0.02 0.01 -0.04 1.46 1.49 2giwA12 LYS 22 HG3 0.01 -0.05 -0.11 -0.04 1.46 1.27 2giwA12 LYS 22 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.63 2giwA12 LYS 22 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 2giwA12 LYS 22 HE2 0.03 0.07 0.00 -0.04 2.99 3.06 2giwA12 LYS 22 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 2giwA12 GLY 23 H -0.06 -0.07 -0.54 -0.55 8.43 7.22 2giwA12 GLY 23 HA2 -0.06 -0.02 0.41 -0.51 4.01 3.83 2giwA12 GLY 23 HA3 -0.02 0.19 0.31 -0.51 4.01 3.97 2giwA12 GLY 24 H -0.15 -0.03 0.01 -0.55 8.43 7.72 2giwA12 GLY 24 HA2 -0.07 0.22 0.51 -0.51 4.01 4.16 2giwA12 GLY 24 HA3 -0.08 -0.02 0.25 -0.51 4.01 3.65 2giwA12 LYS 25 H -0.29 -0.05 -0.36 -0.55 8.42 7.16 2giwA12 LYS 25 HA -0.33 -0.04 0.31 -0.75 4.32 3.50 2giwA12 LYS 25 HB2 -0.10 0.03 -0.20 -0.04 1.87 1.55 2giwA12 LYS 25 HB3 -0.11 0.17 0.30 -0.04 1.79 2.11 2giwA12 LYS 25 HG2 -0.05 0.03 -0.03 -0.04 1.46 1.36 2giwA12 LYS 25 HG3 -0.08 -0.01 -0.18 -0.04 1.46 1.14 2giwA12 LYS 25 HD2 -0.07 -0.07 -0.00 -0.04 1.69 1.51 2giwA12 LYS 25 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.58 2giwA12 LYS 25 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2giwA12 LYS 25 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2giwA12 HIS 26 H -0.62 0.13 0.03 -0.55 8.41 7.40 2giwA12 HIS 26 HA -0.37 0.25 0.35 -0.75 4.63 4.11 2giwA12 HIS 26 HB2 -0.18 0.10 0.16 -0.04 3.26 3.29 2giwA12 HIS 26 HB3 -0.76 -0.02 0.04 -0.04 3.20 2.42 2giwA12 HIS 26 HD2 -0.07 -0.17 0.07 -0.04 6.97 6.77 2giwA12 HIS 26 HE1 0.12 0.09 -0.02 -0.04 7.75 7.90 2giwA12 LYS 27 H -0.20 0.73 0.17 -0.55 8.42 8.58 2giwA12 LYS 27 HA -0.02 0.12 0.64 -0.75 4.32 4.31 2giwA12 LYS 27 HB2 -0.05 -0.04 -0.00 -0.04 1.87 1.74 2giwA12 LYS 27 HB3 -0.07 0.04 0.21 -0.04 1.79 1.92 2giwA12 LYS 27 HG2 -0.01 0.03 -0.17 -0.04 1.46 1.27 2giwA12 LYS 27 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2giwA12 LYS 27 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 2giwA12 LYS 27 HD3 -0.02 0.05 0.02 -0.04 1.68 1.68 2giwA12 LYS 27 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2giwA12 LYS 27 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2giwA12 THR 28 H -0.12 0.23 0.21 -0.55 8.28 8.05 2giwA12 THR 28 HA 0.02 0.15 0.73 -0.75 4.39 4.54 2giwA12 THR 28 HB -0.08 0.04 0.10 -0.04 4.32 4.34 2giwA12 THR 28 HG23 -0.00 0.00 0.10 -0.04 1.22 1.28 2giwA12 GLY 29 H -0.31 0.15 -0.26 -0.55 8.43 7.47 2giwA12 GLY 29 HA2 -0.21 0.02 0.40 -0.51 4.01 3.70 2giwA12 GLY 29 HA3 -0.72 0.06 0.03 -0.51 4.01 2.88 2giwA12 PRO 30 HA -0.07 0.02 0.53 -0.51 4.44 4.40 2giwA12 PRO 30 HB2 0.23 0.09 -0.11 -0.04 2.28 2.45 2giwA12 PRO 30 HB3 0.24 0.01 0.01 -0.04 2.02 2.24 2giwA12 PRO 30 HG2 0.17 -0.01 -0.05 -0.04 2.03 2.10 2giwA12 PRO 30 HG3 0.28 -0.01 -0.05 -0.04 2.03 2.22 2giwA12 PRO 30 HD2 0.15 0.11 0.09 -0.04 3.68 3.99 2giwA12 PRO 30 HD3 0.21 0.16 -0.01 -0.04 3.65 3.97 2giwA12 ASN 31 H -0.01 0.08 -0.03 -0.55 8.53 8.02 2giwA12 ASN 31 HA -0.03 0.06 0.32 -0.75 4.76 4.35 2giwA12 ASN 31 HB2 -0.25 -0.04 -0.01 -0.04 2.88 2.54 2giwA12 ASN 31 HB3 -0.50 0.07 -0.07 -0.04 2.79 2.25 2giwA12 ASN 31 HD21 -0.08 0.10 -0.27 -0.04 7.03 6.74 2giwA12 ASN 31 HD22 -0.04 0.50 -0.29 -0.04 7.74 7.86 2giwA12 LEU 32 H -0.07 0.14 -0.00 -0.55 8.37 7.89 2giwA12 LEU 32 HA -0.10 0.10 0.24 -0.75 4.35 3.84 2giwA12 LEU 32 HB2 -0.24 -0.00 0.14 -0.04 1.64 1.50 2giwA12 LEU 32 HB3 -0.27 -0.01 0.02 -0.04 1.64 1.34 2giwA12 LEU 32 HG -0.17 0.02 0.03 -0.04 1.64 1.48 2giwA12 LEU 32 HD13 -0.37 -0.00 -0.03 -0.04 0.93 0.49 2giwA12 LEU 32 HD23 -0.39 0.04 -0.10 -0.04 0.89 0.39 2giwA12 HIS 33 H 0.01 0.61 0.25 -0.55 8.41 8.74 2giwA12 HIS 33 HA 0.01 -0.02 0.07 -0.75 4.63 3.93 2giwA12 HIS 33 HB2 0.03 -0.04 0.01 -0.04 3.26 3.22 2giwA12 HIS 33 HB3 0.03 0.05 0.09 -0.04 3.20 3.33 2giwA12 HIS 33 HD2 0.09 -0.05 0.03 -0.04 6.97 6.99 2giwA12 HIS 33 HE1 0.27 0.02 -0.05 -0.04 7.75 7.94 2giwA12 GLY 34 H -0.02 0.07 -0.77 -0.55 8.43 7.17 2giwA12 GLY 34 HA2 0.01 0.10 0.34 -0.51 4.01 3.94 2giwA12 GLY 34 HA3 0.04 0.11 0.50 -0.51 4.01 4.15 2giwA12 LEU 35 H -0.03 0.03 -0.03 -0.55 8.37 7.79 2giwA12 LEU 35 HA -0.13 -0.01 0.23 -0.75 4.35 3.68 2giwA12 LEU 35 HB2 -0.44 0.24 -0.19 -0.04 1.64 1.21 2giwA12 LEU 35 HB3 -1.09 -0.07 0.20 -0.04 1.64 0.64 2giwA12 LEU 35 HG -0.49 0.02 -0.09 -0.04 1.64 1.04 2giwA12 LEU 35 HD13 -0.70 -0.00 -0.01 -0.04 0.93 0.18 2giwA12 LEU 35 HD23 -0.21 -0.00 -0.17 -0.04 0.89 0.46 2giwA12 PHE 36 H -0.65 0.25 0.25 -0.55 8.34 7.64 2giwA12 PHE 36 HA 0.07 -0.01 0.45 -0.75 4.62 4.37 2giwA12 PHE 36 HB2 -0.00 0.17 -0.07 -0.04 3.15 3.21 2giwA12 PHE 36 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 2giwA12 PHE 36 HD2 -0.01 0.00 0.07 -0.04 7.28 7.30 2giwA12 PHE 36 HE2 -0.06 -0.15 -0.40 -0.04 7.38 6.74 2giwA12 PHE 36 HZ -0.06 0.00 -0.04 -0.04 7.32 7.18 2giwA12 GLY 37 H 0.13 0.43 -0.03 -0.55 8.43 8.41 2giwA12 GLY 37 HA2 0.07 -0.06 0.33 -0.51 4.01 3.85 2giwA12 GLY 37 HA3 0.08 0.22 0.76 -0.51 4.01 4.55 2giwA12 ARG 38 H 0.07 0.46 -0.64 -0.55 8.46 7.80 2giwA12 ARG 38 HA 0.05 0.07 0.42 -0.75 4.34 4.13 2giwA12 ARG 38 HB2 0.06 0.17 -0.08 -0.04 1.90 2.00 2giwA12 ARG 38 HB3 0.12 -0.12 -0.14 -0.04 1.80 1.61 2giwA12 ARG 38 HG2 0.06 -0.09 -0.11 -0.04 1.67 1.49 2giwA12 ARG 38 HG3 0.05 0.08 -0.07 -0.04 1.67 1.69 2giwA12 ARG 38 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 2giwA12 ARG 38 HD3 0.04 0.03 -0.12 -0.04 3.22 3.13 2giwA12 LYS 39 H 0.04 0.19 0.19 -0.55 8.42 8.28 2giwA12 LYS 39 HA 0.01 0.01 0.47 -0.75 4.32 4.05 2giwA12 LYS 39 HB2 -0.01 0.11 0.04 -0.04 1.87 1.98 2giwA12 LYS 39 HB3 0.01 0.01 0.13 -0.04 1.79 1.90 2giwA12 LYS 39 HG2 0.02 -0.06 0.10 -0.04 1.46 1.48 2giwA12 LYS 39 HG3 0.00 0.02 -0.01 -0.04 1.46 1.44 2giwA12 LYS 39 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 2giwA12 LYS 39 HD3 0.02 -0.00 0.11 -0.04 1.68 1.76 2giwA12 LYS 39 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2giwA12 LYS 39 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2giwA12 THR 40 H -0.07 0.34 0.06 -0.55 8.28 8.06 2giwA12 THR 40 HA 0.13 0.04 0.33 -0.75 4.39 4.14 2giwA12 THR 40 HB -0.33 -0.08 -0.14 -0.04 4.32 3.73 2giwA12 THR 40 HG23 -0.54 0.01 -0.04 -0.04 1.22 0.61 2giwA12 GLY 41 H 0.25 0.03 0.08 -0.55 8.43 8.25 2giwA12 GLY 41 HA2 0.10 -0.07 0.35 -0.51 4.01 3.88 2giwA12 GLY 41 HA3 -0.01 0.21 0.63 -0.51 4.01 4.33 2giwA12 GLN 42 H 0.10 0.02 -0.13 -0.55 8.47 7.92 2giwA12 GLN 42 HA -0.09 0.04 0.61 -0.75 4.36 4.17 2giwA12 GLN 42 HB2 -0.02 0.16 -0.40 -0.04 2.15 1.84 2giwA12 GLN 42 HB3 0.01 0.09 -0.05 -0.04 2.02 2.03 2giwA12 GLN 42 HG2 -0.04 -0.07 -0.06 -0.04 2.40 2.18 2giwA12 GLN 42 HG3 -0.03 0.03 -0.02 -0.04 2.39 2.33 2giwA12 GLN 42 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.90 2giwA12 GLN 42 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 2giwA12 ALA 43 H -0.17 0.15 -0.04 -0.55 8.40 7.80 2giwA12 ALA 43 HA 0.01 0.27 0.63 -0.75 4.34 4.50 2giwA12 ALA 43 HB3 0.15 -0.01 0.08 -0.04 1.41 1.59 2giwA12 PRO 44 HA -0.05 0.05 0.30 -0.51 4.44 4.23 2giwA12 PRO 44 HB2 -0.03 0.07 0.11 -0.04 2.28 2.39 2giwA12 PRO 44 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 2giwA12 PRO 44 HG2 -0.04 0.05 0.10 -0.04 2.03 2.10 2giwA12 PRO 44 HG3 -0.03 0.07 0.03 -0.04 2.03 2.06 2giwA12 PRO 44 HD2 -0.04 0.17 -0.01 -0.04 3.68 3.75 2giwA12 PRO 44 HD3 -0.04 0.09 -0.16 -0.04 3.65 3.50 2giwA12 GLY 45 H -0.02 0.24 0.34 -0.55 8.43 8.44 2giwA12 GLY 45 HA2 0.03 0.06 0.40 -0.51 4.01 3.99 2giwA12 GLY 45 HA3 -0.00 0.05 0.32 -0.51 4.01 3.86 2giwA12 PHE 46 H 0.08 0.20 0.19 -0.55 8.34 8.25 2giwA12 PHE 46 HA 0.03 0.18 0.77 -0.75 4.62 4.85 2giwA12 PHE 46 HB2 0.11 0.15 0.11 -0.04 3.15 3.47 2giwA12 PHE 46 HB3 -0.03 -0.17 0.04 -0.04 3.06 2.86 2giwA12 PHE 46 HD2 0.14 -0.08 0.04 -0.04 7.28 7.34 2giwA12 PHE 46 HE2 0.20 -0.04 -0.14 -0.04 7.38 7.37 2giwA12 PHE 46 HZ 0.14 -0.08 -0.21 -0.04 7.32 7.13 2giwA12 THR 47 H 0.07 0.01 0.23 -0.55 8.28 8.03 2giwA12 THR 47 HA -0.54 -0.06 0.28 -0.75 4.39 3.32 2giwA12 THR 47 HB -0.32 0.04 0.06 -0.04 4.32 4.06 2giwA12 THR 47 HG23 -0.26 0.06 -0.06 -0.04 1.22 0.92 2giwA12 TYR 48 H -0.68 0.14 0.14 -0.55 8.29 7.34 2giwA12 TYR 48 HA -0.28 0.25 0.75 -0.75 4.56 4.52 2giwA12 TYR 48 HB2 0.03 -0.04 -0.01 -0.04 3.06 3.00 2giwA12 TYR 48 HB3 -0.02 0.13 -0.13 -0.04 2.98 2.92 2giwA12 TYR 48 HD2 0.03 0.08 -0.34 -0.04 7.15 6.88 2giwA12 TYR 48 HE2 0.17 0.03 -0.13 -0.04 6.85 6.87 2giwA12 THR 49 H 0.12 0.14 0.11 -0.55 8.28 8.10 2giwA12 THR 49 HA 0.01 0.13 0.38 -0.75 4.39 4.15 2giwA12 THR 49 HB 0.04 0.02 0.03 -0.04 4.32 4.37 2giwA12 THR 49 HG23 0.05 0.08 0.08 -0.04 1.22 1.39 2giwA12 ASP 50 H -0.01 0.25 0.19 -0.55 8.40 8.28 2giwA12 ASP 50 HA -0.02 0.07 0.27 -0.75 4.63 4.19 2giwA12 ASP 50 HB2 -0.01 0.03 0.10 -0.04 2.71 2.78 2giwA12 ASP 50 HB3 -0.03 0.07 0.06 -0.04 2.70 2.77 2giwA12 ALA 51 H 0.02 0.07 -0.36 -0.55 8.40 7.58 2giwA12 ALA 51 HA -0.02 0.14 0.46 -0.75 4.34 4.17 2giwA12 ALA 51 HB3 0.00 0.01 -0.08 -0.04 1.41 1.31 2giwA12 ASN 52 H 0.07 0.32 -0.29 -0.55 8.53 8.08 2giwA12 ASN 52 HA -0.00 0.14 0.64 -0.75 4.76 4.78 2giwA12 ASN 52 HB2 0.14 -0.06 0.02 -0.04 2.88 2.93 2giwA12 ASN 52 HB3 0.32 0.04 0.00 -0.04 2.79 3.11 2giwA12 ASN 52 HD21 0.17 -0.02 -0.01 -0.04 7.03 7.12 2giwA12 ASN 52 HD22 0.09 -0.01 -0.05 -0.04 7.74 7.73 2giwA12 LYS 53 H 0.13 0.57 -0.13 -0.55 8.42 8.44 2giwA12 LYS 53 HA 0.13 -0.12 0.13 -0.75 4.32 3.71 2giwA12 LYS 53 HB2 -0.12 0.12 -0.12 -0.04 1.87 1.72 2giwA12 LYS 53 HB3 -0.07 0.05 -0.05 -0.04 1.79 1.68 2giwA12 LYS 53 HG2 -0.15 0.19 -0.03 -0.04 1.46 1.42 2giwA12 LYS 53 HG3 -0.52 -0.20 -0.10 -0.04 1.46 0.59 2giwA12 LYS 53 HD2 -0.23 -0.09 -0.07 -0.04 1.69 1.26 2giwA12 LYS 53 HD3 -0.20 0.04 -0.03 -0.04 1.68 1.45 2giwA12 LYS 53 HE2 -0.09 0.01 -0.10 -0.04 2.99 2.77 2giwA12 LYS 53 HE3 -0.10 0.15 -0.01 -0.04 2.99 2.98 2giwA12 ASN 54 H -0.01 0.57 -0.36 -0.55 8.53 8.18 2giwA12 ASN 54 HA -0.05 0.04 0.41 -0.75 4.76 4.41 2giwA12 ASN 54 HB2 -0.04 -0.05 0.08 -0.04 2.88 2.83 2giwA12 ASN 54 HB3 -0.05 0.08 0.02 -0.04 2.79 2.80 2giwA12 ASN 54 HD21 -0.04 -0.02 0.05 -0.04 7.03 6.98 2giwA12 ASN 54 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.66 2giwA12 LYS 55 H -0.06 0.48 -0.57 -0.55 8.42 7.72 2giwA12 LYS 55 HA -0.16 0.05 0.20 -0.75 4.32 3.66 2giwA12 LYS 55 HB2 -0.19 0.01 0.08 -0.04 1.87 1.72 2giwA12 LYS 55 HB3 -0.32 -0.24 -0.07 -0.04 1.79 1.12 2giwA12 LYS 55 HG2 -0.18 0.23 0.18 -0.04 1.46 1.64 2giwA12 LYS 55 HG3 -0.31 -0.15 0.08 -0.04 1.46 1.05 2giwA12 LYS 55 HD2 -0.57 -0.09 -0.00 -0.04 1.69 0.99 2giwA12 LYS 55 HD3 -0.35 -0.10 0.02 -0.04 1.68 1.21 2giwA12 LYS 55 HE2 -0.31 0.13 0.06 -0.04 2.99 2.82 2giwA12 LYS 55 HE3 -0.69 0.05 0.03 -0.04 2.99 2.34 2giwA12 GLY 56 H -0.10 0.16 -0.30 -0.55 8.43 7.65 2giwA12 GLY 56 HA2 -0.08 0.22 0.27 -0.51 4.01 3.91 2giwA12 GLY 56 HA3 -0.07 0.08 0.34 -0.51 4.01 3.84 2giwA12 ILE 57 H -0.24 -0.08 -0.41 -0.55 8.25 6.97 2giwA12 ILE 57 HA -0.11 0.23 0.68 -0.75 4.18 4.23 2giwA12 ILE 57 HB -0.18 -0.22 0.18 -0.04 1.89 1.62 2giwA12 ILE 57 HG12 -0.61 0.09 -0.04 -0.04 1.49 0.88 2giwA12 ILE 57 HG13 -0.68 -0.22 -0.07 -0.04 1.21 0.20 2giwA12 ILE 57 HG23 -0.14 0.07 -0.05 -0.04 0.93 0.77 2giwA12 ILE 57 HD13 -0.97 -0.01 0.02 -0.04 0.88 -0.12 2giwA12 THR 58 H -0.10 0.06 0.04 -0.55 8.28 7.74 2giwA12 THR 58 HA -0.01 0.23 0.56 -0.75 4.39 4.41 2giwA12 THR 58 HB 0.02 -0.08 -0.02 -0.04 4.32 4.20 2giwA12 THR 58 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 2giwA12 TRP 59 H -0.20 0.13 -0.09 -0.55 7.97 7.27 2giwA12 TRP 59 HA -0.09 -0.03 0.32 -0.75 4.62 4.07 2giwA12 TRP 59 HB2 -0.14 0.15 -0.10 -0.04 3.23 3.11 2giwA12 TRP 59 HB3 -0.29 -0.04 0.17 -0.04 3.23 3.03 2giwA12 TRP 59 HD1 -0.06 0.10 -0.10 -0.04 7.22 7.12 2giwA12 TRP 59 HE1 -0.14 -0.00 -0.06 -0.04 10.20 9.96 2giwA12 TRP 59 HE3 -0.14 -0.09 -0.11 -0.04 7.59 7.21 2giwA12 TRP 59 HZ2 -0.41 0.02 -0.05 -0.04 7.44 6.95 2giwA12 TRP 59 HZ3 -0.28 0.07 -0.19 -0.04 7.13 6.68 2giwA12 TRP 59 HH2 -1.74 0.04 -0.05 -0.04 7.19 5.41 2giwA12 LYS 60 H 0.14 -0.03 -0.04 -0.55 8.42 7.94 2giwA12 LYS 60 HA 0.39 0.26 0.67 -0.75 4.32 4.88 2giwA12 LYS 60 HB2 0.14 0.06 0.07 -0.04 1.87 2.10 2giwA12 LYS 60 HB3 0.13 0.19 0.02 -0.04 1.79 2.09 2giwA12 LYS 60 HG2 0.09 -0.39 0.09 -0.04 1.46 1.21 2giwA12 LYS 60 HG3 0.07 0.12 -0.03 -0.04 1.46 1.57 2giwA12 LYS 60 HD2 0.04 0.02 -0.10 -0.04 1.69 1.61 2giwA12 LYS 60 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 2giwA12 LYS 60 HE2 0.01 0.08 -0.02 -0.04 2.99 3.03 2giwA12 LYS 60 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 2giwA12 GLU 61 H 0.28 0.29 0.16 -0.55 8.60 8.79 2giwA12 GLU 61 HA 0.29 0.08 0.36 -0.75 4.29 4.27 2giwA12 GLU 61 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 2giwA12 GLU 61 HB3 -0.01 0.07 0.22 -0.04 1.99 2.23 2giwA12 GLU 61 HG2 -0.28 0.09 0.09 -0.04 2.34 2.19 2giwA12 GLU 61 HG3 -0.57 0.03 0.08 -0.04 2.34 1.84 2giwA12 GLU 62 H 0.14 0.19 -0.85 -0.55 8.60 7.54 2giwA12 GLU 62 HA 0.04 0.26 0.84 -0.75 4.29 4.67 2giwA12 GLU 62 HB2 0.04 -0.06 0.05 -0.04 2.09 2.08 2giwA12 GLU 62 HB3 0.03 0.10 0.02 -0.04 1.99 2.10 2giwA12 GLU 62 HG2 0.04 0.16 -0.26 -0.04 2.34 2.23 2giwA12 GLU 62 HG3 0.07 -0.18 -0.30 -0.04 2.34 1.88 2giwA12 THR 63 H 0.07 0.07 0.13 -0.55 8.28 8.00 2giwA12 THR 63 HA -0.20 0.16 0.40 -0.75 4.39 4.00 2giwA12 THR 63 HB -0.13 0.09 0.05 -0.04 4.32 4.29 2giwA12 THR 63 HG23 -0.01 0.03 0.05 -0.04 1.22 1.26 2giwA12 LEU 64 H 0.20 0.43 0.00 -0.55 8.37 8.46 2giwA12 LEU 64 HA 0.27 0.07 0.48 -0.75 4.35 4.42 2giwA12 LEU 64 HB2 0.22 0.06 -0.01 -0.04 1.64 1.87 2giwA12 LEU 64 HB3 0.10 0.05 -0.12 -0.04 1.64 1.62 2giwA12 LEU 64 HG -0.20 -0.02 -0.02 -0.04 1.64 1.37 2giwA12 LEU 64 HD13 -0.06 -0.01 -0.17 -0.04 0.93 0.65 2giwA12 LEU 64 HD23 -0.25 0.02 -0.07 -0.04 0.89 0.54 2giwA12 MET 65 H 0.08 0.06 -0.52 -0.55 8.47 7.54 2giwA12 MET 65 HA 0.03 0.06 0.35 -0.75 4.52 4.21 2giwA12 MET 65 HB2 0.02 0.15 0.06 -0.04 2.15 2.34 2giwA12 MET 65 HB3 0.02 0.00 -0.03 -0.04 2.03 1.98 2giwA12 MET 65 HG2 0.05 -0.02 -0.06 -0.04 2.63 2.55 2giwA12 MET 65 HG3 0.06 0.03 -0.20 -0.04 2.56 2.40 2giwA12 MET 65 HE3 0.02 0.02 -0.03 -0.04 2.10 2.07 2giwA12 GLU 66 H -0.06 0.46 -0.13 -0.55 8.60 8.33 2giwA12 GLU 66 HA -0.03 0.04 0.30 -0.75 4.29 3.85 2giwA12 GLU 66 HB2 -0.13 0.04 0.10 -0.04 2.09 2.07 2giwA12 GLU 66 HB3 -0.59 0.03 0.11 -0.04 1.99 1.50 2giwA12 GLU 66 HG2 0.02 0.00 -0.09 -0.04 2.34 2.23 2giwA12 GLU 66 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2giwA12 TYR 67 H -0.12 0.54 -0.21 -0.55 8.29 7.95 2giwA12 TYR 67 HA 0.09 -0.00 0.30 -0.75 4.56 4.20 2giwA12 TYR 67 HB2 0.17 0.04 0.10 -0.04 3.06 3.34 2giwA12 TYR 67 HB3 0.10 0.02 0.19 -0.04 2.98 3.25 2giwA12 TYR 67 HD2 0.12 -0.00 0.01 -0.04 7.15 7.24 2giwA12 TYR 67 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.80 2giwA12 LEU 68 H 0.10 0.61 -0.01 -0.55 8.37 8.53 2giwA12 LEU 68 HA -0.24 -0.00 0.22 -0.75 4.35 3.57 2giwA12 LEU 68 HB2 -0.03 0.15 0.12 -0.04 1.64 1.83 2giwA12 LEU 68 HB3 -0.11 -0.10 -0.03 -0.04 1.64 1.36 2giwA12 LEU 68 HG -0.12 -0.06 -0.03 -0.04 1.64 1.39 2giwA12 LEU 68 HD13 -0.43 -0.01 -0.05 -0.04 0.93 0.40 2giwA12 LEU 68 HD23 -0.08 0.01 -0.01 -0.04 0.89 0.76 2giwA12 GLU 69 H 0.01 0.56 -0.38 -0.55 8.60 8.24 2giwA12 GLU 69 HA 0.02 -0.12 0.50 -0.75 4.29 3.93 2giwA12 GLU 69 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 2giwA12 GLU 69 HB3 0.03 0.17 0.11 -0.04 1.99 2.26 2giwA12 GLU 69 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 2giwA12 GLU 69 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.28 2giwA12 ASN 70 H 0.06 0.55 -0.20 -0.55 8.53 8.39 2giwA12 ASN 70 HA 0.07 0.07 0.76 -0.75 4.76 4.90 2giwA12 ASN 70 HB2 0.07 -0.01 -0.31 -0.04 2.88 2.58 2giwA12 ASN 70 HB3 0.11 -0.07 0.17 -0.04 2.79 2.96 2giwA12 ASN 70 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.01 2giwA12 ASN 70 HD22 0.05 0.01 -0.01 -0.04 7.74 7.74 2giwA12 PRO 71 HA 0.29 0.00 0.13 -0.51 4.44 4.35 2giwA12 PRO 71 HB2 -0.29 -0.02 -0.03 -0.04 2.28 1.90 2giwA12 PRO 71 HB3 -0.75 -0.02 -0.14 -0.04 2.02 1.07 2giwA12 PRO 71 HG2 0.04 0.18 0.01 -0.04 2.03 2.22 2giwA12 PRO 71 HG3 -0.12 0.02 -0.12 -0.04 2.03 1.77 2giwA12 PRO 71 HD2 0.07 0.04 0.04 -0.04 3.68 3.79 2giwA12 PRO 71 HD3 -0.00 0.31 -0.14 -0.04 3.65 3.78 2giwA12 LYS 72 H 0.09 0.26 0.02 -0.55 8.42 8.23 2giwA12 LYS 72 HA 0.13 0.09 0.41 -0.75 4.32 4.20 2giwA12 LYS 72 HB2 0.07 0.08 0.16 -0.04 1.87 2.14 2giwA12 LYS 72 HB3 0.07 0.02 -0.04 -0.04 1.79 1.80 2giwA12 LYS 72 HG2 0.07 -0.05 0.14 -0.04 1.46 1.58 2giwA12 LYS 72 HG3 0.06 -0.00 0.07 -0.04 1.46 1.55 2giwA12 LYS 72 HD2 0.04 -0.01 0.00 -0.04 1.69 1.68 2giwA12 LYS 72 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 2giwA12 LYS 72 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.94 2giwA12 LYS 72 HE3 0.05 0.02 -0.20 -0.04 2.99 2.81 2giwA12 LYS 73 H 0.14 0.27 -0.62 -0.55 8.42 7.66 2giwA12 LYS 73 HA 0.08 0.11 0.69 -0.75 4.32 4.44 2giwA12 LYS 73 HB2 0.10 -0.06 0.07 -0.04 1.87 1.95 2giwA12 LYS 73 HB3 0.13 0.02 0.02 -0.04 1.79 1.92 2giwA12 LYS 73 HG2 0.07 -0.02 -0.01 -0.04 1.46 1.46 2giwA12 LYS 73 HG3 0.07 0.01 0.03 -0.04 1.46 1.53 2giwA12 LYS 73 HD2 0.06 -0.00 -0.09 -0.04 1.69 1.61 2giwA12 LYS 73 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 2giwA12 LYS 73 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2giwA12 LYS 73 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2giwA12 TYR 74 H 0.30 0.55 0.11 -0.55 8.29 8.70 2giwA12 TYR 74 HA 0.08 0.00 0.31 -0.75 4.56 4.20 2giwA12 TYR 74 HB2 0.19 0.06 -0.09 -0.04 3.06 3.19 2giwA12 TYR 74 HB3 0.35 0.02 0.07 -0.04 2.98 3.38 2giwA12 TYR 74 HD2 0.05 0.01 -0.04 -0.04 7.15 7.13 2giwA12 TYR 74 HE2 -0.27 -0.04 -0.01 -0.04 6.85 6.48 2giwA12 ILE 75 H 0.25 0.55 -0.27 -0.55 8.25 8.23 2giwA12 ILE 75 HA -0.06 0.23 0.65 -0.75 4.18 4.24 2giwA12 ILE 75 HB 0.26 -0.04 0.11 -0.04 1.89 2.18 2giwA12 ILE 75 HG12 -0.34 0.20 -0.14 -0.04 1.49 1.16 2giwA12 ILE 75 HG13 -0.18 -0.10 -0.55 -0.04 1.21 0.33 2giwA12 ILE 75 HG23 0.04 -0.05 -0.28 -0.04 0.93 0.61 2giwA12 ILE 75 HD13 -0.11 -0.04 -0.04 -0.04 0.88 0.65 2giwA12 PRO 76 HA 0.07 0.15 0.51 -0.51 4.44 4.66 2giwA12 PRO 76 HB2 0.03 -0.05 0.16 -0.04 2.28 2.38 2giwA12 PRO 76 HB3 0.04 0.18 0.17 -0.04 2.02 2.37 2giwA12 PRO 76 HG2 0.01 -0.06 0.14 -0.04 2.03 2.07 2giwA12 PRO 76 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2giwA12 PRO 76 HD2 -0.02 0.05 0.05 -0.04 3.68 3.72 2giwA12 PRO 76 HD3 0.02 0.43 -0.16 -0.04 3.65 3.89 2giwA12 GLY 77 H 0.09 0.34 0.36 -0.55 8.43 8.67 2giwA12 GLY 77 HA2 0.05 0.05 0.36 -0.51 4.01 3.97 2giwA12 GLY 77 HA3 0.05 -0.01 0.32 -0.51 4.01 3.86 2giwA12 THR 78 H 0.13 0.42 0.12 -0.55 8.28 8.40 2giwA12 THR 78 HA 0.15 -0.06 0.43 -0.75 4.39 4.16 2giwA12 THR 78 HB 0.26 0.03 0.14 -0.04 4.32 4.71 2giwA12 THR 78 HG23 0.25 -0.00 0.06 -0.04 1.22 1.49 2giwA12 LYS 79 H 0.13 0.09 0.21 -0.55 8.42 8.30 2giwA12 LYS 79 HA 0.08 0.10 0.58 -0.75 4.32 4.33 2giwA12 LYS 79 HB2 0.12 0.00 0.20 -0.04 1.87 2.15 2giwA12 LYS 79 HB3 0.08 0.05 0.22 -0.04 1.79 2.10 2giwA12 LYS 79 HG2 0.06 0.02 0.07 -0.04 1.46 1.57 2giwA12 LYS 79 HG3 0.08 0.01 0.15 -0.04 1.46 1.67 2giwA12 LYS 79 HD2 0.05 -0.02 0.06 -0.04 1.69 1.74 2giwA12 LYS 79 HD3 0.08 -0.00 0.08 -0.04 1.68 1.79 2giwA12 LYS 79 HE2 0.07 0.04 0.07 -0.04 2.99 3.13 2giwA12 LYS 79 HE3 0.05 -0.01 0.05 -0.04 2.99 3.04 2giwA12 MET 80 H 0.12 0.50 -0.65 -0.55 8.47 7.89 2giwA12 MET 80 HA 0.10 0.23 0.46 -0.75 4.52 4.55 2giwA12 MET 80 HB2 0.17 -0.07 -0.09 -0.04 2.15 2.12 2giwA12 MET 80 HB3 0.10 0.00 -0.03 -0.04 2.03 2.06 2giwA12 MET 80 HG2 0.02 -0.04 -0.18 -0.04 2.63 2.39 2giwA12 MET 80 HG3 0.13 0.11 -0.02 -0.04 2.56 2.74 2giwA12 MET 80 HE3 -0.61 -0.01 -0.10 -0.04 2.10 1.33 2giwA12 ILE 81 H 0.07 0.07 -0.07 -0.55 8.25 7.77 2giwA12 ILE 81 HA 0.02 -0.02 0.32 -0.75 4.18 3.74 2giwA12 ILE 81 HB 0.01 0.18 -0.02 -0.04 1.89 2.01 2giwA12 ILE 81 HG12 0.04 0.06 -0.56 -0.04 1.49 0.99 2giwA12 ILE 81 HG13 0.01 0.03 -0.11 -0.04 1.21 1.10 2giwA12 ILE 81 HG23 -0.04 -0.01 0.03 -0.04 0.93 0.86 2giwA12 ILE 81 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 2giwA12 PHE 82 H 0.08 0.16 0.03 -0.55 8.34 8.05 2giwA12 PHE 82 HA -0.03 0.18 0.69 -0.75 4.62 4.71 2giwA12 PHE 82 HB2 -0.06 0.12 -0.43 -0.04 3.15 2.74 2giwA12 PHE 82 HB3 -0.11 -0.10 -0.11 -0.04 3.06 2.70 2giwA12 PHE 82 HD2 -0.05 0.02 -0.08 -0.04 7.28 7.13 2giwA12 PHE 82 HE2 -0.05 0.12 -0.05 -0.04 7.38 7.36 2giwA12 PHE 82 HZ -0.04 -0.05 -0.01 -0.04 7.32 7.18 2giwA12 ALA 83 H -0.07 0.32 -0.01 -0.55 8.40 8.10 2giwA12 ALA 83 HA 0.10 -0.00 0.57 -0.75 4.34 4.25 2giwA12 ALA 83 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 2giwA12 GLY 84 H 0.17 0.17 0.03 -0.55 8.43 8.24 2giwA12 GLY 84 HA2 0.09 0.06 0.40 -0.51 4.01 4.05 2giwA12 GLY 84 HA3 0.07 0.15 0.60 -0.51 4.01 4.31 2giwA12 ILE 85 H 0.09 -0.03 0.04 -0.55 8.25 7.80 2giwA12 ILE 85 HA 0.23 0.29 0.83 -0.75 4.18 4.77 2giwA12 ILE 85 HB 0.21 0.14 -0.19 -0.04 1.89 2.00 2giwA12 ILE 85 HG12 0.07 -0.16 -0.22 -0.04 1.49 1.13 2giwA12 ILE 85 HG13 0.18 0.12 -0.00 -0.04 1.21 1.46 2giwA12 ILE 85 HG23 0.02 -0.04 -0.09 -0.04 0.93 0.79 2giwA12 ILE 85 HD13 -0.04 0.02 -0.13 -0.04 0.88 0.69 2giwA12 LYS 86 H 0.05 -0.04 0.03 -0.55 8.42 7.91 2giwA12 LYS 86 HA 0.03 0.28 0.43 -0.75 4.32 4.30 2giwA12 LYS 86 HB2 0.03 -0.32 0.13 -0.04 1.87 1.67 2giwA12 LYS 86 HB3 0.02 0.03 0.06 -0.04 1.79 1.86 2giwA12 LYS 86 HG2 0.02 0.14 0.15 -0.04 1.46 1.73 2giwA12 LYS 86 HG3 0.03 0.10 -0.08 -0.04 1.46 1.48 2giwA12 LYS 86 HD2 0.02 -0.18 0.01 -0.04 1.69 1.50 2giwA12 LYS 86 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 2giwA12 LYS 86 HE2 0.02 0.10 0.01 -0.04 2.99 3.07 2giwA12 LYS 86 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 2giwA12 LYS 87 H 0.03 -0.11 0.08 -0.55 8.42 7.87 2giwA12 LYS 87 HA 0.02 0.23 0.68 -0.75 4.32 4.49 2giwA12 LYS 87 HB2 0.02 0.25 -0.19 -0.04 1.87 1.91 2giwA12 LYS 87 HB3 0.02 -0.21 0.02 -0.04 1.79 1.58 2giwA12 LYS 87 HG2 0.01 -0.05 -0.12 -0.04 1.46 1.26 2giwA12 LYS 87 HG3 0.02 0.07 0.05 -0.04 1.46 1.56 2giwA12 LYS 87 HD2 0.01 0.08 0.02 -0.04 1.69 1.76 2giwA12 LYS 87 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2giwA12 LYS 87 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2giwA12 LYS 87 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 2giwA12 LYS 88 H 0.02 -0.04 0.16 -0.55 8.42 8.01 2giwA12 LYS 88 HA 0.02 0.22 0.64 -0.75 4.32 4.44 2giwA12 LYS 88 HB2 0.01 0.02 -0.14 -0.04 1.87 1.72 2giwA12 LYS 88 HB3 0.01 0.02 0.04 -0.04 1.79 1.81 2giwA12 LYS 88 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 2giwA12 LYS 88 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2giwA12 LYS 88 HD2 0.02 0.01 0.25 -0.04 1.69 1.93 2giwA12 LYS 88 HD3 0.02 0.05 -0.00 -0.04 1.68 1.71 2giwA12 LYS 88 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2giwA12 LYS 88 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2giwA12 THR 89 H 0.01 0.21 0.18 -0.55 8.28 8.13 2giwA12 THR 89 HA 0.01 0.18 0.34 -0.75 4.39 4.16 2giwA12 THR 89 HB 0.01 -0.05 0.16 -0.04 4.32 4.41 2giwA12 THR 89 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 2giwA12 GLU 90 H 0.02 0.05 -0.13 -0.55 8.60 7.99 2giwA12 GLU 90 HA 0.02 0.03 0.31 -0.75 4.29 3.90 2giwA12 GLU 90 HB2 0.02 0.00 0.05 -0.04 2.09 2.12 2giwA12 GLU 90 HB3 0.03 0.02 -0.07 -0.04 1.99 1.92 2giwA12 GLU 90 HG2 0.03 0.04 -0.06 -0.04 2.34 2.31 2giwA12 GLU 90 HG3 0.03 -0.06 0.00 -0.04 2.34 2.27 2giwA12 ARG 91 H 0.01 0.22 -0.28 -0.55 8.46 7.86 2giwA12 ARG 91 HA -0.01 0.05 0.43 -0.75 4.34 4.06 2giwA12 ARG 91 HB2 0.01 -0.08 0.01 -0.04 1.90 1.80 2giwA12 ARG 91 HB3 0.01 0.19 0.05 -0.04 1.80 2.01 2giwA12 ARG 91 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 2giwA12 ARG 91 HG3 -0.00 0.02 -0.08 -0.04 1.67 1.57 2giwA12 ARG 91 HD2 0.01 0.10 -0.01 -0.04 3.22 3.28 2giwA12 ARG 91 HD3 0.01 0.02 0.00 -0.04 3.22 3.22 2giwA12 GLU 92 H 0.02 0.32 -0.44 -0.55 8.60 7.95 2giwA12 GLU 92 HA 0.02 0.12 0.53 -0.75 4.29 4.20 2giwA12 GLU 92 HB2 0.01 -0.06 -0.03 -0.04 2.09 1.98 2giwA12 GLU 92 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 2giwA12 GLU 92 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 2giwA12 GLU 92 HG3 0.00 0.09 0.05 -0.04 2.34 2.45 2giwA12 ASP 93 H 0.02 0.43 0.12 -0.55 8.40 8.43 2giwA12 ASP 93 HA 0.03 -0.10 0.57 -0.75 4.63 4.38 2giwA12 ASP 93 HB2 0.03 0.10 0.16 -0.04 2.71 2.96 2giwA12 ASP 93 HB3 0.03 -0.10 -0.09 -0.04 2.70 2.50 2giwA12 LEU 94 H 0.05 0.64 0.04 -0.55 8.37 8.55 2giwA12 LEU 94 HA 0.17 0.02 0.35 -0.75 4.35 4.13 2giwA12 LEU 94 HB2 0.03 0.12 0.14 -0.04 1.64 1.88 2giwA12 LEU 94 HB3 0.06 0.02 -0.04 -0.04 1.64 1.65 2giwA12 LEU 94 HG 0.00 0.03 -0.04 -0.04 1.64 1.59 2giwA12 LEU 94 HD13 0.13 0.01 -0.02 -0.04 0.93 1.01 2giwA12 LEU 94 HD23 0.09 -0.00 0.01 -0.04 0.89 0.95 2giwA12 ILE 95 H 0.04 0.32 -0.38 -0.55 8.25 7.68 2giwA12 ILE 95 HA 0.10 0.01 0.23 -0.75 4.18 3.77 2giwA12 ILE 95 HB 0.04 0.18 0.06 -0.04 1.89 2.14 2giwA12 ILE 95 HG12 0.03 0.11 0.05 -0.04 1.49 1.63 2giwA12 ILE 95 HG13 0.05 -0.05 -0.15 -0.04 1.21 1.02 2giwA12 ILE 95 HG23 0.15 -0.02 -0.03 -0.04 0.93 0.99 2giwA12 ILE 95 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.69 2giwA12 ALA 96 H 0.05 0.23 -0.94 -0.55 8.40 7.19 2giwA12 ALA 96 HA -0.05 0.13 0.63 -0.75 4.34 4.30 2giwA12 ALA 96 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 2giwA12 TYR 97 H 0.13 0.48 0.10 -0.55 8.29 8.45 2giwA12 TYR 97 HA -0.05 0.05 0.48 -0.75 4.56 4.29 2giwA12 TYR 97 HB2 -0.02 -0.11 0.08 -0.04 3.06 2.97 2giwA12 TYR 97 HB3 -0.05 0.16 0.13 -0.04 2.98 3.17 2giwA12 TYR 97 HD2 -0.19 -0.01 -0.04 -0.04 7.15 6.88 2giwA12 TYR 97 HE2 -0.31 0.05 -0.04 -0.04 6.85 6.51 2giwA12 LEU 98 H -0.07 0.56 -0.09 -0.55 8.37 8.22 2giwA12 LEU 98 HA -0.63 0.01 0.23 -0.75 4.35 3.21 2giwA12 LEU 98 HB2 0.14 0.05 -0.01 -0.04 1.64 1.79 2giwA12 LEU 98 HB3 -0.11 0.02 0.00 -0.04 1.64 1.51 2giwA12 LEU 98 HG -0.18 0.20 0.04 -0.04 1.64 1.65 2giwA12 LEU 98 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.60 2giwA12 LEU 98 HD23 -0.94 -0.01 -0.05 -0.04 0.89 -0.15 2giwA12 LYS 99 H -0.07 0.22 -0.80 -0.55 8.42 7.21 2giwA12 LYS 99 HA -0.38 0.04 0.35 -0.75 4.32 3.57 2giwA12 LYS 99 HB2 -0.33 0.18 0.20 -0.04 1.87 1.87 2giwA12 LYS 99 HB3 -0.19 0.08 0.06 -0.04 1.79 1.70 2giwA12 LYS 99 HG2 -1.12 -0.07 0.10 -0.04 1.46 0.32 2giwA12 LYS 99 HG3 -0.47 -0.02 0.09 -0.04 1.46 1.01 2giwA12 LYS 99 HD2 -0.19 0.06 -0.01 -0.04 1.69 1.51 2giwA12 LYS 99 HD3 -0.28 -0.01 0.08 -0.04 1.68 1.43 2giwA12 LYS 99 HE2 -0.16 0.02 0.02 -0.04 2.99 2.83 2giwA12 LYS 99 HE3 -0.12 0.00 0.02 -0.04 2.99 2.84 2giwA12 LYS 100 H -0.07 0.42 -0.30 -0.55 8.42 7.92 2giwA12 LYS 100 HA -0.03 0.15 0.78 -0.75 4.32 4.47 2giwA12 LYS 100 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 2giwA12 LYS 100 HB3 0.01 -0.00 0.07 -0.04 1.79 1.84 2giwA12 LYS 100 HG2 0.11 -0.12 -0.02 -0.04 1.46 1.39 2giwA12 LYS 100 HG3 0.21 0.13 0.00 -0.04 1.46 1.76 2giwA12 LYS 100 HD2 0.15 -0.04 -0.41 -0.04 1.69 1.35 2giwA12 LYS 100 HD3 0.04 0.12 -0.21 -0.04 1.68 1.59 2giwA12 LYS 100 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 2giwA12 LYS 100 HE3 0.07 -0.07 -0.07 -0.04 2.99 2.88 2giwA12 ALA 101 H -0.23 0.37 -0.02 -0.55 8.40 7.98 2giwA12 ALA 101 HA -0.09 0.01 0.24 -0.75 4.34 3.74 2giwA12 ALA 101 HB3 -0.79 -0.01 -0.02 -0.04 1.41 0.55 2giwA12 THR 102 H -0.07 0.50 -0.21 -0.55 8.28 7.95 2giwA12 THR 102 HA -0.02 -0.02 0.43 -0.75 4.39 4.02 2giwA12 THR 102 HB 0.13 0.09 0.13 -0.04 4.32 4.62 2giwA12 THR 102 HG23 0.03 -0.05 -0.17 -0.04 1.22 0.99 2giwA12 ASN 103 H -0.02 0.29 -0.81 -0.55 8.53 7.45 2giwA12 ASN 103 HA 0.00 0.11 0.71 -0.75 4.76 4.83 2giwA12 ASN 103 HB2 0.00 -0.01 -0.09 -0.04 2.88 2.74 2giwA12 ASN 103 HB3 -0.01 0.02 0.16 -0.04 2.79 2.92 2giwA12 ASN 103 HD21 -0.00 -0.00 0.07 -0.04 7.03 7.05 2giwA12 ASN 103 HD22 0.00 -0.06 0.03 -0.04 7.74 7.67 2giwA12 GLU 104 H -0.00 0.48 -0.20 -0.55 8.60 8.33 2giwA12 GLU 104 HA 0.01 0.12 0.16 -0.75 4.29 3.83 2giwA12 GLU 104 HB2 0.04 -0.06 0.06 -0.04 2.09 2.09 2giwA12 GLU 104 HB3 0.04 0.12 -0.09 -0.04 1.99 2.02 2giwA12 GLU 104 HG2 0.01 0.14 0.04 -0.04 2.34 2.50 2giwA12 GLU 104 HG3 0.04 -0.03 0.01 -0.04 2.34 2.32