============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 2 0.840 -7.847 -2.046 4.109 -99.200 -91.000 HIS 26 0.900 0.446 8.806 -4.420 -99.200 -91.000 TYR 32 0.840 2.631 1.205 -8.282 -99.200 -91.000 TYR 33 0.840 6.519 3.229 -0.625 -99.200 -91.000 TYR 55 0.840 -0.809 -8.211 5.083 -99.200 -91.000 HIS 56 0.900 -7.415 -1.337 8.185 -99.200 -91.000 PHE 59 1.000 -5.646 -7.054 10.127 -99.200 -91.000 TRP 64 1.040 7.703 -6.596 7.321 -99.200 -91.000 TRP6 64 1.020 6.314 -8.332 6.424 -99.200 -91.000 TYR 67 0.840 8.647 -2.035 3.882 -99.200 -91.000 PHE 74 1.000 7.697 7.388 -0.740 -99.200 -91.000 PHE 75 1.000 2.597 9.433 -0.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA12 ALA 1 HA -0.04 -0.08 0.25 -0.75 4.34 3.73 1bweA12 ALA 1 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1bweA12 TYR 2 H 0.05 0.07 0.10 -0.55 8.29 7.97 1bweA12 TYR 2 HA -0.34 0.18 0.84 -0.75 4.56 4.48 1bweA12 TYR 2 HB2 -0.17 -0.11 0.01 -0.04 3.06 2.75 1bweA12 TYR 2 HB3 -0.19 0.01 -0.18 -0.04 2.98 2.58 1bweA12 TYR 2 HD2 -0.21 -0.06 -0.24 -0.04 7.15 6.60 1bweA12 TYR 2 HE2 -0.05 0.11 -0.10 -0.04 6.85 6.77 1bweA12 VAL 3 H 0.06 0.87 0.31 -0.55 8.24 8.93 1bweA12 VAL 3 HA 0.03 0.05 0.81 -0.75 4.13 4.27 1bweA12 VAL 3 HB 0.10 0.03 -0.01 -0.04 2.12 2.20 1bweA12 VAL 3 HG13 0.11 0.06 0.07 -0.04 0.97 1.16 1bweA12 VAL 3 HG23 0.08 0.03 -0.32 -0.04 0.95 0.70 1bweA12 ILE 4 H -0.06 0.06 0.14 -0.55 8.25 7.84 1bweA12 ILE 4 HA -0.18 0.05 0.39 -0.75 4.18 3.69 1bweA12 ILE 4 HB -0.29 0.02 -0.00 -0.04 1.89 1.58 1bweA12 ILE 4 HG12 -0.44 0.08 0.03 -0.04 1.49 1.12 1bweA12 ILE 4 HG13 -0.19 -0.07 0.07 -0.04 1.21 0.97 1bweA12 ILE 4 HG23 -0.14 -0.03 -0.12 -0.04 0.93 0.59 1bweA12 ILE 4 HD13 -0.56 0.01 -0.28 -0.04 0.88 -0.00 1bweA12 THR 5 H -0.32 0.21 0.15 -0.55 8.28 7.77 1bweA12 THR 5 HA -0.76 0.10 0.51 -0.75 4.39 3.48 1bweA12 THR 5 HB -0.79 -0.11 0.17 -0.04 4.32 3.54 1bweA12 THR 5 HG23 0.17 0.03 -0.13 -0.04 1.22 1.25 1bweA12 GLU 6 H -1.50 0.15 0.15 -0.55 8.60 6.85 1bweA12 GLU 6 HA -0.61 0.03 0.42 -0.75 4.29 3.38 1bweA12 GLU 6 HB2 -1.56 -0.02 0.18 -0.04 2.09 0.64 1bweA12 GLU 6 HB3 -1.45 0.08 0.09 -0.04 1.99 0.67 1bweA12 GLU 6 HG2 0.06 0.04 -0.02 -0.04 2.34 2.38 1bweA12 GLU 6 HG3 -0.11 -0.00 0.05 -0.04 2.34 2.24 1bweA12 PRO 7 HA -0.10 0.10 0.21 -0.51 4.44 4.14 1bweA12 PRO 7 HB2 -0.06 -0.01 -0.06 -0.04 2.28 2.10 1bweA12 PRO 7 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 1bweA12 PRO 7 HG2 0.17 0.11 0.01 -0.04 2.03 2.27 1bweA12 PRO 7 HG3 0.08 0.02 0.02 -0.04 2.03 2.11 1bweA12 PRO 7 HD2 -0.33 0.16 -0.14 -0.04 3.68 3.32 1bweA12 PRO 7 HD3 -1.05 0.01 -0.06 -0.04 3.65 2.52 1bweA12 CYS 8 H -0.30 0.62 -0.25 -0.55 8.50 8.03 1bweA12 CYS 8 HA -0.14 0.04 0.50 -0.75 4.58 4.23 1bweA12 CYS 8 HB2 -0.22 -0.12 0.06 -0.04 2.97 2.65 1bweA12 CYS 8 HB3 -0.29 0.12 0.01 -0.04 2.97 2.76 1bweA12 ILE 9 H -0.19 0.53 -0.19 -0.55 8.25 7.84 1bweA12 ILE 9 HA -0.06 -0.08 0.26 -0.75 4.18 3.55 1bweA12 ILE 9 HB -0.08 0.16 0.20 -0.04 1.89 2.13 1bweA12 ILE 9 HG12 0.03 -0.01 -0.01 -0.04 1.49 1.45 1bweA12 ILE 9 HG13 -0.07 -0.06 -0.09 -0.04 1.21 0.95 1bweA12 ILE 9 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.84 1bweA12 ILE 9 HD13 -0.33 -0.01 -0.07 -0.04 0.88 0.43 1bweA12 GLY 10 H -0.02 0.34 0.31 -0.55 8.43 8.52 1bweA12 GLY 10 HA2 -0.00 0.07 0.60 -0.51 4.01 4.16 1bweA12 GLY 10 HA3 -0.02 0.08 0.33 -0.51 4.01 3.90 1bweA12 THR 11 H 0.01 0.11 0.03 -0.55 8.28 7.88 1bweA12 THR 11 HA 0.03 0.09 0.46 -0.75 4.39 4.21 1bweA12 THR 11 HB 0.02 -0.02 0.15 -0.04 4.32 4.42 1bweA12 THR 11 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1bweA12 LYS 12 H 0.06 0.72 0.28 -0.55 8.42 8.92 1bweA12 LYS 12 HA 0.18 -0.09 0.22 -0.75 4.32 3.88 1bweA12 LYS 12 HB2 0.05 0.11 -0.05 -0.04 1.87 1.94 1bweA12 LYS 12 HB3 0.10 -0.04 0.08 -0.04 1.79 1.88 1bweA12 LYS 12 HG2 0.05 0.02 0.02 -0.04 1.46 1.51 1bweA12 LYS 12 HG3 0.04 -0.09 -0.12 -0.04 1.46 1.24 1bweA12 LYS 12 HD2 0.02 0.01 0.02 -0.04 1.69 1.71 1bweA12 LYS 12 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1bweA12 LYS 12 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 1bweA12 LYS 12 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.95 1bweA12 CYS 13 H 0.05 0.24 -0.11 -0.55 8.50 8.14 1bweA12 CYS 13 HA -0.03 0.09 0.40 -0.75 4.58 4.29 1bweA12 CYS 13 HB2 -0.03 0.16 0.15 -0.04 2.97 3.21 1bweA12 CYS 13 HB3 -0.01 -0.17 0.17 -0.04 2.97 2.92 1bweA12 ALA 14 H -0.11 -0.01 -0.17 -0.55 8.40 7.57 1bweA12 ALA 14 HA -1.50 -0.02 0.14 -0.75 4.34 2.20 1bweA12 ALA 14 HB3 -0.23 0.07 -0.00 -0.04 1.41 1.20 1bweA12 SER 15 H -0.23 0.21 0.08 -0.55 8.46 7.97 1bweA12 SER 15 HA -0.15 0.06 0.38 -0.75 4.49 4.03 1bweA12 SER 15 HB2 -0.16 0.05 0.11 -0.04 3.95 3.91 1bweA12 SER 15 HB3 -0.12 0.05 0.01 -0.04 3.93 3.82 1bweA12 CYS 16 H -0.29 0.71 -0.24 -0.55 8.50 8.13 1bweA12 CYS 16 HA -0.17 0.04 0.52 -0.75 4.58 4.22 1bweA12 CYS 16 HB2 -0.15 -0.10 0.08 -0.04 2.97 2.76 1bweA12 CYS 16 HB3 -0.17 0.04 0.08 -0.04 2.97 2.88 1bweA12 VAL 17 H -0.17 0.83 -0.11 -0.55 8.24 8.25 1bweA12 VAL 17 HA -0.11 0.08 0.53 -0.75 4.13 3.87 1bweA12 VAL 17 HB -0.08 0.02 0.01 -0.04 2.12 2.03 1bweA12 VAL 17 HG13 -0.26 -0.00 -0.30 -0.04 0.97 0.37 1bweA12 VAL 17 HG23 -0.14 0.00 -0.16 -0.04 0.95 0.60 1bweA12 GLU 18 H -0.07 0.20 0.09 -0.55 8.60 8.27 1bweA12 GLU 18 HA -0.05 0.07 0.33 -0.75 4.29 3.89 1bweA12 GLU 18 HB2 -0.05 0.15 -0.14 -0.04 2.09 2.00 1bweA12 GLU 18 HB3 -0.04 0.05 0.10 -0.04 1.99 2.05 1bweA12 GLU 18 HG2 -0.04 0.03 0.01 -0.04 2.34 2.30 1bweA12 GLU 18 HG3 -0.05 -0.10 -0.25 -0.04 2.34 1.90 1bweA12 VAL 19 H -0.08 0.19 -0.76 -0.55 8.24 7.03 1bweA12 VAL 19 HA -0.06 0.20 0.61 -0.75 4.13 4.12 1bweA12 VAL 19 HB -0.07 -0.04 0.00 -0.04 2.12 1.97 1bweA12 VAL 19 HG13 -0.07 0.08 0.02 -0.04 0.97 0.96 1bweA12 VAL 19 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.67 1bweA12 CYS 20 H -0.08 -0.02 -0.22 -0.55 8.50 7.62 1bweA12 CYS 20 HA -0.07 0.09 0.29 -0.75 4.58 4.14 1bweA12 CYS 20 HB2 -0.09 0.03 -0.03 -0.04 2.97 2.84 1bweA12 CYS 20 HB3 -0.09 -0.03 0.08 -0.04 2.97 2.89 1bweA12 PRO 21 HA -0.03 0.16 0.25 -0.51 4.44 4.31 1bweA12 PRO 21 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.24 1bweA12 PRO 21 HB3 -0.02 0.08 0.11 -0.04 2.02 2.15 1bweA12 PRO 21 HG2 -0.02 -0.00 0.05 -0.04 2.03 2.02 1bweA12 PRO 21 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 1bweA12 PRO 21 HD2 -0.04 -0.06 0.17 -0.04 3.68 3.71 1bweA12 PRO 21 HD3 -0.05 0.28 0.25 -0.04 3.65 4.09 1bweA12 VAL 22 H -0.04 -0.06 -0.43 -0.55 8.24 7.16 1bweA12 VAL 22 HA -0.02 0.25 0.73 -0.75 4.13 4.34 1bweA12 VAL 22 HB -0.01 0.06 0.11 -0.04 2.12 2.24 1bweA12 VAL 22 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1bweA12 VAL 22 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 1bweA12 ASP 23 H -0.05 0.45 -0.29 -0.55 8.40 7.97 1bweA12 ASP 23 HA -0.09 -0.09 0.30 -0.75 4.63 3.99 1bweA12 ASP 23 HB2 -0.04 0.08 -0.05 -0.04 2.71 2.65 1bweA12 ASP 23 HB3 -0.03 0.11 -0.04 -0.04 2.70 2.70 1bweA12 CYS 24 H -0.11 -0.04 -0.23 -0.55 8.50 7.57 1bweA12 CYS 24 HA -0.07 0.28 0.76 -0.75 4.58 4.80 1bweA12 CYS 24 HB2 -0.04 -0.05 0.17 -0.04 2.97 3.00 1bweA12 CYS 24 HB3 -0.04 0.19 -0.16 -0.04 2.97 2.92 1bweA12 ILE 25 H -0.45 0.26 -0.34 -0.55 8.25 7.17 1bweA12 ILE 25 HA -0.21 0.25 1.00 -0.75 4.18 4.46 1bweA12 ILE 25 HB -0.02 0.13 0.10 -0.04 1.89 2.05 1bweA12 ILE 25 HG12 -0.04 0.06 -0.02 -0.04 1.49 1.45 1bweA12 ILE 25 HG13 -0.10 0.05 -0.05 -0.04 1.21 1.07 1bweA12 ILE 25 HG23 -0.11 -0.07 -0.19 -0.04 0.93 0.52 1bweA12 ILE 25 HD13 -0.15 -0.06 0.02 -0.04 0.88 0.65 1bweA12 HIS 26 H -0.04 0.73 0.40 -0.55 8.41 8.96 1bweA12 HIS 26 HA -0.04 0.12 0.76 -0.75 4.63 4.72 1bweA12 HIS 26 HB2 0.13 0.01 -0.08 -0.04 3.26 3.28 1bweA12 HIS 26 HB3 0.05 0.04 0.08 -0.04 3.20 3.33 1bweA12 HIS 26 HD2 -0.70 0.02 -0.29 -0.04 6.97 5.95 1bweA12 HIS 26 HE1 -0.16 0.10 0.02 -0.04 7.75 7.66 1bweA12 GLU 27 H -0.06 0.18 0.15 -0.55 8.60 8.33 1bweA12 GLU 27 HA -0.38 0.23 0.88 -0.75 4.29 4.27 1bweA12 GLU 27 HB2 -0.16 0.01 0.00 -0.04 2.09 1.90 1bweA12 GLU 27 HB3 -0.21 -0.04 -0.15 -0.04 1.99 1.54 1bweA12 GLU 27 HG2 -1.38 0.00 -0.29 -0.04 2.34 0.63 1bweA12 GLU 27 HG3 -0.60 -0.05 -0.23 -0.04 2.34 1.42 1bweA12 GLY 28 H -0.00 0.71 -0.01 -0.55 8.43 8.58 1bweA12 GLY 28 HA2 0.02 0.15 0.57 -0.51 4.01 4.25 1bweA12 GLY 28 HA3 0.04 0.06 0.35 -0.51 4.01 3.94 1bweA12 GLU 29 H 0.01 0.24 -0.15 -0.55 8.60 8.16 1bweA12 GLU 29 HA 0.01 0.08 0.34 -0.75 4.29 3.96 1bweA12 GLU 29 HB2 0.05 0.07 -0.12 -0.04 2.09 2.05 1bweA12 GLU 29 HB3 0.03 0.05 -0.01 -0.04 1.99 2.01 1bweA12 GLU 29 HG2 0.03 0.05 -0.05 -0.04 2.34 2.32 1bweA12 GLU 29 HG3 0.02 0.04 0.01 -0.04 2.34 2.36 1bweA12 ASP 30 H 0.06 0.69 0.70 -0.55 8.40 9.30 1bweA12 ASP 30 HA 0.03 0.14 0.61 -0.75 4.63 4.65 1bweA12 ASP 30 HB2 0.04 0.02 0.08 -0.04 2.71 2.80 1bweA12 ASP 30 HB3 0.06 0.07 0.10 -0.04 2.70 2.88 1bweA12 GLN 31 H 0.03 0.27 -0.12 -0.55 8.47 8.10 1bweA12 GLN 31 HA 0.06 0.08 0.77 -0.75 4.36 4.51 1bweA12 GLN 31 HB2 -0.09 0.05 -0.07 -0.04 2.15 2.01 1bweA12 GLN 31 HB3 -0.00 -0.02 -0.26 -0.04 2.02 1.70 1bweA12 GLN 31 HG2 0.11 -0.02 -0.06 -0.04 2.40 2.39 1bweA12 GLN 31 HG3 0.19 -0.02 -0.00 -0.04 2.39 2.52 1bweA12 GLN 31 HE21 -0.49 0.34 -0.20 -0.04 6.97 6.58 1bweA12 GLN 31 HE22 -0.63 -0.07 -0.12 -0.04 7.69 6.83 1bweA12 TYR 32 H 0.10 0.11 0.11 -0.55 8.29 8.06 1bweA12 TYR 32 HA -0.00 0.24 0.76 -0.75 4.56 4.81 1bweA12 TYR 32 HB2 -0.13 -0.05 0.09 -0.04 3.06 2.94 1bweA12 TYR 32 HB3 -0.10 0.04 0.09 -0.04 2.98 2.96 1bweA12 TYR 32 HD2 -0.07 -0.04 -0.07 -0.04 7.15 6.93 1bweA12 TYR 32 HE2 -0.04 0.02 -0.21 -0.04 6.85 6.58 1bweA12 TYR 33 H 0.04 0.75 0.33 -0.55 8.29 8.86 1bweA12 TYR 33 HA 0.02 0.05 0.66 -0.75 4.56 4.53 1bweA12 TYR 33 HB2 -0.21 -0.02 -0.32 -0.04 3.06 2.46 1bweA12 TYR 33 HB3 0.04 0.07 -0.16 -0.04 2.98 2.88 1bweA12 TYR 33 HD2 -0.07 -0.03 -0.29 -0.04 7.15 6.72 1bweA12 TYR 33 HE2 0.18 -0.01 -0.08 -0.04 6.85 6.91 1bweA12 ILE 34 H 0.13 0.21 0.19 -0.55 8.25 8.23 1bweA12 ILE 34 HA 0.03 0.28 1.09 -0.75 4.18 4.82 1bweA12 ILE 34 HB 0.03 -0.10 0.18 -0.04 1.89 1.95 1bweA12 ILE 34 HG12 -0.06 0.01 -0.04 -0.04 1.49 1.36 1bweA12 ILE 34 HG13 -0.03 -0.07 -0.22 -0.04 1.21 0.84 1bweA12 ILE 34 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1bweA12 ILE 34 HD13 -0.09 -0.03 -0.16 -0.04 0.88 0.56 1bweA12 ASP 35 H -0.01 0.63 0.27 -0.55 8.40 8.74 1bweA12 ASP 35 HA 0.34 0.27 0.61 -0.75 4.63 5.10 1bweA12 ASP 35 HB2 -0.43 0.09 0.14 -0.04 2.71 2.47 1bweA12 ASP 35 HB3 -0.04 -0.15 0.23 -0.04 2.70 2.70 1bweA12 PRO 36 HA 0.08 0.09 0.29 -0.51 4.44 4.39 1bweA12 PRO 36 HB2 0.10 0.04 -0.09 -0.04 2.28 2.29 1bweA12 PRO 36 HB3 0.09 0.01 -0.00 -0.04 2.02 2.08 1bweA12 PRO 36 HG2 0.15 0.05 -0.01 -0.04 2.03 2.18 1bweA12 PRO 36 HG3 0.16 0.03 0.04 -0.04 2.03 2.22 1bweA12 PRO 36 HD2 0.22 0.06 0.14 -0.04 3.68 4.06 1bweA12 PRO 36 HD3 0.29 0.33 0.19 -0.04 3.65 4.42 1bweA12 ASP 37 H 0.11 0.03 -0.31 -0.55 8.40 7.68 1bweA12 ASP 37 HA 0.06 0.18 0.60 -0.75 4.63 4.71 1bweA12 ASP 37 HB2 0.07 0.02 0.04 -0.04 2.71 2.80 1bweA12 ASP 37 HB3 0.09 -0.02 0.08 -0.04 2.70 2.81 1bweA12 VAL 38 H 0.05 -0.04 -0.21 -0.55 8.24 7.48 1bweA12 VAL 38 HA 0.02 0.18 0.58 -0.75 4.13 4.16 1bweA12 VAL 38 HB -0.02 -0.03 0.08 -0.04 2.12 2.11 1bweA12 VAL 38 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.92 1bweA12 VAL 38 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 1bweA12 CYS 39 H 0.03 0.48 -0.10 -0.55 8.50 8.36 1bweA12 CYS 39 HA 0.00 -0.13 0.45 -0.75 4.58 4.15 1bweA12 CYS 39 HB2 0.01 0.03 0.08 -0.04 2.97 3.06 1bweA12 CYS 39 HB3 0.04 0.15 0.16 -0.04 2.97 3.27 1bweA12 ILE 40 H 0.01 0.04 0.16 -0.55 8.25 7.91 1bweA12 ILE 40 HA 0.03 0.25 0.48 -0.75 4.18 4.19 1bweA12 ILE 40 HB 0.02 0.03 0.16 -0.04 1.89 2.05 1bweA12 ILE 40 HG12 0.00 -0.05 0.07 -0.04 1.49 1.47 1bweA12 ILE 40 HG13 0.01 -0.09 -0.10 -0.04 1.21 1.00 1bweA12 ILE 40 HG23 0.01 0.07 0.01 -0.04 0.93 0.98 1bweA12 ILE 40 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1bweA12 ASP 41 H 0.07 0.18 -0.64 -0.55 8.40 7.46 1bweA12 ASP 41 HA 0.23 -0.06 0.27 -0.75 4.63 4.32 1bweA12 ASP 41 HB2 0.07 0.07 -0.17 -0.04 2.71 2.64 1bweA12 ASP 41 HB3 0.11 -0.02 0.15 -0.04 2.70 2.90 1bweA12 CYS 42 H 0.08 -0.10 -0.16 -0.55 8.50 7.77 1bweA12 CYS 42 HA 0.05 0.28 0.70 -0.75 4.58 4.85 1bweA12 CYS 42 HB2 -0.00 0.07 0.10 -0.04 2.97 3.09 1bweA12 CYS 42 HB3 0.01 0.03 -0.05 -0.04 2.97 2.92 1bweA12 GLY 43 H -0.02 0.25 0.03 -0.55 8.43 8.15 1bweA12 GLY 43 HA2 -0.12 0.06 0.69 -0.51 4.01 4.13 1bweA12 GLY 43 HA3 -0.03 0.11 0.33 -0.51 4.01 3.92 1bweA12 ALA 44 H -0.19 0.02 -0.11 -0.55 8.40 7.58 1bweA12 ALA 44 HA -0.09 0.21 0.41 -0.75 4.34 4.12 1bweA12 ALA 44 HB3 -0.08 0.05 -0.05 -0.04 1.41 1.28 1bweA12 CYS 45 H -0.16 0.18 0.02 -0.55 8.50 8.00 1bweA12 CYS 45 HA -0.14 0.13 0.26 -0.75 4.58 4.07 1bweA12 CYS 45 HB2 -0.16 0.07 0.01 -0.04 2.97 2.86 1bweA12 CYS 45 HB3 -0.14 0.00 0.03 -0.04 2.97 2.82 1bweA12 GLU 46 H -0.31 0.01 -0.24 -0.55 8.60 7.52 1bweA12 GLU 46 HA -0.23 0.02 0.36 -0.75 4.29 3.67 1bweA12 GLU 46 HB2 -0.26 0.10 -0.12 -0.04 2.09 1.77 1bweA12 GLU 46 HB3 -0.30 0.20 0.01 -0.04 1.99 1.85 1bweA12 GLU 46 HG2 -1.27 0.12 -0.10 -0.04 2.34 1.05 1bweA12 GLU 46 HG3 -0.72 -0.09 -0.06 -0.04 2.34 1.42 1bweA12 ALA 47 H -0.16 0.01 -0.36 -0.55 8.40 7.34 1bweA12 ALA 47 HA -0.08 0.12 0.50 -0.75 4.34 4.13 1bweA12 ALA 47 HB3 -0.07 -0.02 -0.03 -0.04 1.41 1.24 1bweA12 VAL 48 H -0.12 0.35 -0.15 -0.55 8.24 7.77 1bweA12 VAL 48 HA -0.08 0.06 0.39 -0.75 4.13 3.75 1bweA12 VAL 48 HB -0.12 -0.06 0.05 -0.04 2.12 1.95 1bweA12 VAL 48 HG13 -0.11 0.01 -0.26 -0.04 0.97 0.57 1bweA12 VAL 48 HG23 -0.09 -0.04 -0.12 -0.04 0.95 0.66 1bweA12 CYS 49 H -0.13 0.46 -0.10 -0.55 8.50 8.18 1bweA12 CYS 49 HA -0.12 0.10 0.46 -0.75 4.58 4.27 1bweA12 CYS 49 HB2 -0.16 0.05 0.15 -0.04 2.97 2.98 1bweA12 CYS 49 HB3 -0.15 -0.08 0.26 -0.04 2.97 2.97 1bweA12 PRO 50 HA -0.05 0.17 0.25 -0.51 4.44 4.31 1bweA12 PRO 50 HB2 -0.03 -0.01 0.22 -0.04 2.28 2.41 1bweA12 PRO 50 HB3 -0.05 0.08 0.13 -0.04 2.02 2.14 1bweA12 PRO 50 HG2 -0.05 0.01 0.01 -0.04 2.03 1.96 1bweA12 PRO 50 HG3 -0.05 0.03 0.09 -0.04 2.03 2.05 1bweA12 PRO 50 HD2 -0.08 -0.01 0.14 -0.04 3.68 3.69 1bweA12 PRO 50 HD3 -0.08 0.30 0.32 -0.04 3.65 4.14 1bweA12 VAL 51 H -0.06 0.45 -0.37 -0.55 8.24 7.71 1bweA12 VAL 51 HA -0.01 0.11 0.54 -0.75 4.13 4.01 1bweA12 VAL 51 HB -0.02 0.07 -0.03 -0.04 2.12 2.10 1bweA12 VAL 51 HG13 -0.06 0.02 -0.38 -0.04 0.97 0.51 1bweA12 VAL 51 HG23 -0.06 -0.05 -0.34 -0.04 0.95 0.46 1bweA12 SER 52 H -0.10 0.19 0.01 -0.55 8.46 8.02 1bweA12 SER 52 HA -0.19 0.01 0.45 -0.75 4.49 4.00 1bweA12 SER 52 HB2 -0.02 0.12 0.11 -0.04 3.95 4.12 1bweA12 SER 52 HB3 -0.12 -0.01 0.17 -0.04 3.93 3.92 1bweA12 ALA 53 H -0.21 0.03 -0.06 -0.55 8.40 7.61 1bweA12 ALA 53 HA -0.23 0.16 0.47 -0.75 4.34 3.99 1bweA12 ALA 53 HB3 -0.19 0.00 -0.09 -0.04 1.41 1.09 1bweA12 ILE 54 H -0.33 -0.03 -0.15 -0.55 8.25 7.20 1bweA12 ILE 54 HA -0.20 0.18 0.41 -0.75 4.18 3.82 1bweA12 ILE 54 HB -0.26 -0.01 0.03 -0.04 1.89 1.61 1bweA12 ILE 54 HG12 -0.16 0.00 -0.17 -0.04 1.49 1.11 1bweA12 ILE 54 HG13 -0.20 -0.08 -0.04 -0.04 1.21 0.85 1bweA12 ILE 54 HG23 -0.17 -0.02 -0.35 -0.04 0.93 0.35 1bweA12 ILE 54 HD13 -0.18 0.02 -0.23 -0.04 0.88 0.45 1bweA12 TYR 55 H 0.01 0.71 0.27 -0.55 8.29 8.73 1bweA12 TYR 55 HA 0.11 0.14 0.70 -0.75 4.56 4.75 1bweA12 TYR 55 HB2 0.17 0.04 -0.03 -0.04 3.06 3.19 1bweA12 TYR 55 HB3 0.26 -0.06 0.02 -0.04 2.98 3.16 1bweA12 TYR 55 HD2 0.22 -0.05 -0.04 -0.04 7.15 7.24 1bweA12 TYR 55 HE2 0.17 -0.07 -0.01 -0.04 6.85 6.91 1bweA12 HIS 56 H -0.04 0.15 0.13 -0.55 8.41 8.09 1bweA12 HIS 56 HA -0.16 0.21 0.75 -0.75 4.63 4.68 1bweA12 HIS 56 HB2 -0.89 0.02 0.13 -0.04 3.26 2.48 1bweA12 HIS 56 HB3 -0.36 -0.12 0.02 -0.04 3.20 2.69 1bweA12 HIS 56 HD2 -0.17 -0.13 0.14 -0.04 6.97 6.77 1bweA12 HIS 56 HE1 -0.65 -0.00 -0.06 -0.04 7.75 7.00 1bweA12 GLU 57 H 0.02 0.77 0.35 -0.55 8.60 9.20 1bweA12 GLU 57 HA 0.15 0.05 0.36 -0.75 4.29 4.10 1bweA12 GLU 57 HB2 0.08 0.19 0.18 -0.04 2.09 2.50 1bweA12 GLU 57 HB3 0.13 -0.00 0.11 -0.04 1.99 2.18 1bweA12 GLU 57 HG2 0.13 -0.05 0.09 -0.04 2.34 2.47 1bweA12 GLU 57 HG3 0.10 0.01 0.01 -0.04 2.34 2.43 1bweA12 ASP 58 H 0.21 0.11 -0.21 -0.55 8.40 7.96 1bweA12 ASP 58 HA 0.13 0.11 0.33 -0.75 4.63 4.45 1bweA12 ASP 58 HB2 0.11 0.02 0.05 -0.04 2.71 2.85 1bweA12 ASP 58 HB3 0.09 0.01 0.06 -0.04 2.70 2.82 1bweA12 PHE 59 H 0.37 0.33 -0.60 -0.55 8.34 7.89 1bweA12 PHE 59 HA 0.04 0.07 0.58 -0.75 4.62 4.55 1bweA12 PHE 59 HB2 0.21 0.06 0.12 -0.04 3.15 3.50 1bweA12 PHE 59 HB3 0.03 0.00 -0.07 -0.04 3.06 2.99 1bweA12 PHE 59 HD2 0.11 -0.01 -0.11 -0.04 7.28 7.23 1bweA12 PHE 59 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 1bweA12 PHE 59 HZ 0.05 0.01 -0.01 -0.04 7.32 7.33 1bweA12 VAL 60 H 0.29 0.31 -0.17 -0.55 8.24 8.12 1bweA12 VAL 60 HA 0.25 0.00 0.25 -0.75 4.13 3.88 1bweA12 VAL 60 HB 0.23 0.13 0.11 -0.04 2.12 2.55 1bweA12 VAL 60 HG13 0.37 -0.01 -0.27 -0.04 0.97 1.02 1bweA12 VAL 60 HG23 0.34 0.02 -0.12 -0.04 0.95 1.16 1bweA12 PRO 61 HA 0.01 0.15 0.45 -0.51 4.44 4.53 1bweA12 PRO 61 HB2 -0.18 -0.17 0.06 -0.04 2.28 1.95 1bweA12 PRO 61 HB3 -0.14 0.03 0.15 -0.04 2.02 2.02 1bweA12 PRO 61 HG2 -0.33 0.02 0.11 -0.04 2.03 1.78 1bweA12 PRO 61 HG3 -0.13 0.14 0.14 -0.04 2.03 2.14 1bweA12 PRO 61 HD2 0.24 -0.02 0.21 -0.04 3.68 4.07 1bweA12 PRO 61 HD3 0.04 0.32 0.24 -0.04 3.65 4.21 1bweA12 GLU 62 H 0.01 0.20 0.19 -0.55 8.60 8.46 1bweA12 GLU 62 HA 0.08 0.13 0.34 -0.75 4.29 4.09 1bweA12 GLU 62 HB2 0.02 0.07 0.18 -0.04 2.09 2.32 1bweA12 GLU 62 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 1bweA12 GLU 62 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1bweA12 GLU 62 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.31 1bweA12 GLU 63 H -0.02 0.08 -0.17 -0.55 8.60 7.96 1bweA12 GLU 63 HA 0.05 0.08 0.40 -0.75 4.29 4.06 1bweA12 GLU 63 HB2 -0.26 -0.01 0.02 -0.04 2.09 1.80 1bweA12 GLU 63 HB3 -0.06 0.05 0.03 -0.04 1.99 1.97 1bweA12 GLU 63 HG2 -0.12 0.06 0.04 -0.04 2.34 2.28 1bweA12 GLU 63 HG3 -0.05 0.01 0.07 -0.04 2.34 2.33 1bweA12 TRP 64 H 0.24 0.35 -0.37 -0.55 7.97 7.64 1bweA12 TRP 64 HA 0.22 0.05 0.69 -0.75 4.62 4.84 1bweA12 TRP 64 HB2 0.13 0.14 0.09 -0.04 3.23 3.55 1bweA12 TRP 64 HB3 0.25 -0.04 0.15 -0.04 3.23 3.54 1bweA12 TRP 64 HD1 0.20 0.09 -0.18 -0.04 7.22 7.28 1bweA12 TRP 64 HE1 0.15 0.04 0.00 -0.04 10.20 10.35 1bweA12 TRP 64 HE3 0.09 0.06 0.03 -0.04 7.59 7.73 1bweA12 TRP 64 HZ2 0.07 0.03 0.00 -0.04 7.44 7.50 1bweA12 TRP 64 HZ3 0.08 0.08 0.01 -0.04 7.13 7.26 1bweA12 TRP 64 HH2 0.06 0.05 0.00 -0.04 7.19 7.27 1bweA12 LYS 65 H 0.22 0.39 -0.15 -0.55 8.42 8.33 1bweA12 LYS 65 HA 0.21 0.03 0.49 -0.75 4.32 4.30 1bweA12 LYS 65 HB2 0.11 0.14 0.17 -0.04 1.87 2.25 1bweA12 LYS 65 HB3 0.11 -0.06 0.07 -0.04 1.79 1.86 1bweA12 LYS 65 HG2 0.16 -0.00 -0.01 -0.04 1.46 1.56 1bweA12 LYS 65 HG3 0.14 0.14 -0.36 -0.04 1.46 1.33 1bweA12 LYS 65 HD2 0.08 -0.08 -0.00 -0.04 1.69 1.64 1bweA12 LYS 65 HD3 0.09 -0.07 -0.01 -0.04 1.68 1.66 1bweA12 LYS 65 HE2 0.09 0.05 -0.04 -0.04 2.99 3.04 1bweA12 LYS 65 HE3 0.07 -0.09 -0.03 -0.04 2.99 2.90 1bweA12 SER 66 H 0.15 0.28 -0.56 -0.55 8.46 7.79 1bweA12 SER 66 HA 0.03 0.05 0.47 -0.75 4.49 4.29 1bweA12 SER 66 HB2 -0.11 -0.02 0.04 -0.04 3.95 3.82 1bweA12 SER 66 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 1bweA12 TYR 67 H 0.17 0.41 -0.15 -0.55 8.29 8.17 1bweA12 TYR 67 HA 0.15 0.01 0.47 -0.75 4.56 4.44 1bweA12 TYR 67 HB2 0.05 0.22 0.18 -0.04 3.06 3.47 1bweA12 TYR 67 HB3 0.05 0.01 -0.00 -0.04 2.98 2.99 1bweA12 TYR 67 HD2 0.02 0.07 0.11 -0.04 7.15 7.30 1bweA12 TYR 67 HE2 -0.15 0.03 0.03 -0.04 6.85 6.72 1bweA12 ILE 68 H 0.23 0.21 -0.26 -0.55 8.25 7.89 1bweA12 ILE 68 HA 0.19 0.03 0.49 -0.75 4.18 4.14 1bweA12 ILE 68 HB 0.16 0.08 0.26 -0.04 1.89 2.35 1bweA12 ILE 68 HG12 0.18 0.09 0.05 -0.04 1.49 1.76 1bweA12 ILE 68 HG13 0.15 -0.04 0.03 -0.04 1.21 1.31 1bweA12 ILE 68 HG23 0.12 0.00 -0.08 -0.04 0.93 0.94 1bweA12 ILE 68 HD13 0.21 0.04 -0.09 -0.04 0.88 1.00 1bweA12 GLN 69 H 0.12 0.72 -0.05 -0.55 8.47 8.71 1bweA12 GLN 69 HA 0.07 0.01 0.46 -0.75 4.36 4.15 1bweA12 GLN 69 HB2 0.06 0.04 0.14 -0.04 2.15 2.34 1bweA12 GLN 69 HB3 0.04 0.14 0.18 -0.04 2.02 2.33 1bweA12 GLN 69 HG2 0.01 -0.00 0.01 -0.04 2.40 2.38 1bweA12 GLN 69 HG3 0.00 -0.03 -0.06 -0.04 2.39 2.27 1bweA12 GLN 69 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1bweA12 GLN 69 HE22 0.02 0.02 0.01 -0.04 7.69 7.69 1bweA12 LYS 70 H 0.11 0.52 -0.20 -0.55 8.42 8.30 1bweA12 LYS 70 HA -0.03 0.01 0.38 -0.75 4.32 3.92 1bweA12 LYS 70 HB2 0.05 0.06 0.10 -0.04 1.87 2.04 1bweA12 LYS 70 HB3 0.34 0.08 0.15 -0.04 1.79 2.32 1bweA12 LYS 70 HG2 0.12 -0.02 -0.03 -0.04 1.46 1.49 1bweA12 LYS 70 HG3 0.02 -0.01 -0.16 -0.04 1.46 1.26 1bweA12 LYS 70 HD2 -0.19 0.00 0.02 -0.04 1.69 1.49 1bweA12 LYS 70 HD3 -0.17 -0.00 -0.01 -0.04 1.68 1.45 1bweA12 LYS 70 HE2 -0.56 0.02 -0.01 -0.04 2.99 2.39 1bweA12 LYS 70 HE3 -1.00 -0.01 -0.02 -0.04 2.99 1.93 1bweA12 ASN 71 H 0.32 0.79 -0.01 -0.55 8.53 9.09 1bweA12 ASN 71 HA 0.51 -0.06 0.48 -0.75 4.76 4.94 1bweA12 ASN 71 HB2 0.26 0.13 0.27 -0.04 2.88 3.49 1bweA12 ASN 71 HB3 0.30 0.11 0.12 -0.04 2.79 3.29 1bweA12 ASN 71 HD21 0.35 0.57 0.05 -0.04 7.03 7.96 1bweA12 ASN 71 HD22 -0.00 -0.10 -0.01 -0.04 7.74 7.59 1bweA12 ARG 72 H 0.16 0.52 -0.28 -0.55 8.46 8.31 1bweA12 ARG 72 HA 0.17 -0.06 0.43 -0.75 4.34 4.13 1bweA12 ARG 72 HB2 0.11 0.13 0.16 -0.04 1.90 2.26 1bweA12 ARG 72 HB3 0.07 0.07 0.22 -0.04 1.80 2.11 1bweA12 ARG 72 HG2 0.06 -0.00 -0.05 -0.04 1.67 1.63 1bweA12 ARG 72 HG3 0.10 -0.06 0.04 -0.04 1.67 1.71 1bweA12 ARG 72 HD2 0.07 -0.00 -0.02 -0.04 3.22 3.22 1bweA12 ARG 72 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 1bweA12 ASP 73 H 0.02 0.73 0.05 -0.55 8.40 8.66 1bweA12 ASP 73 HA -0.04 -0.02 0.24 -0.75 4.63 4.05 1bweA12 ASP 73 HB2 -0.06 0.00 0.10 -0.04 2.71 2.71 1bweA12 ASP 73 HB3 -0.13 0.11 0.21 -0.04 2.70 2.84 1bweA12 PHE 74 H -0.14 0.63 -0.22 -0.55 8.34 8.05 1bweA12 PHE 74 HA -0.47 -0.03 0.33 -0.75 4.62 3.70 1bweA12 PHE 74 HB2 -0.88 0.17 0.11 -0.04 3.15 2.51 1bweA12 PHE 74 HB3 -2.46 -0.03 -0.05 -0.04 3.06 0.48 1bweA12 PHE 74 HD2 -0.56 0.03 -0.11 -0.04 7.28 6.60 1bweA12 PHE 74 HE2 -0.89 -0.03 -0.01 -0.04 7.38 6.41 1bweA12 PHE 74 HZ -0.42 -0.11 0.05 -0.04 7.32 6.80 1bweA12 PHE 75 H -0.40 0.32 -0.26 -0.55 8.34 7.45 1bweA12 PHE 75 HA -0.00 0.11 0.57 -0.75 4.62 4.54 1bweA12 PHE 75 HB2 0.01 0.04 0.00 -0.04 3.15 3.16 1bweA12 PHE 75 HB3 -0.06 -0.01 0.11 -0.04 3.06 3.06 1bweA12 PHE 75 HD2 -0.08 0.07 -0.02 -0.04 7.28 7.22 1bweA12 PHE 75 HE2 -0.11 0.03 -0.17 -0.04 7.38 7.09 1bweA12 PHE 75 HZ -0.08 -0.07 -0.23 -0.04 7.32 6.90 1bweA12 LYS 76 H -0.02 0.54 -0.15 -0.55 8.42 8.23 1bweA12 LYS 76 HA 0.06 0.11 0.69 -0.75 4.32 4.43 1bweA12 LYS 76 HB2 0.03 0.11 0.00 -0.04 1.87 1.97 1bweA12 LYS 76 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 1bweA12 LYS 76 HG2 0.07 -0.06 -0.04 -0.04 1.46 1.39 1bweA12 LYS 76 HG3 0.06 -0.03 0.03 -0.04 1.46 1.48 1bweA12 LYS 76 HD2 0.15 0.07 -0.51 -0.04 1.69 1.35 1bweA12 LYS 76 HD3 0.19 0.22 -0.01 -0.04 1.68 2.04 1bweA12 LYS 76 HE2 0.10 -0.04 -0.00 -0.04 2.99 3.01 1bweA12 LYS 76 HE3 0.08 0.02 -0.03 -0.04 2.99 3.02 1bweA12 LYS 77 H -0.04 0.18 -0.17 -0.55 8.42 7.84 1bweA12 LYS 77 HA -0.02 0.12 0.24 -0.75 4.32 3.91 1bweA12 LYS 77 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.82 1bweA12 LYS 77 HB3 -0.03 0.08 -0.07 -0.04 1.79 1.73 1bweA12 LYS 77 HG2 -0.07 -0.04 -0.05 -0.04 1.46 1.26 1bweA12 LYS 77 HG3 -0.08 0.12 -0.04 -0.04 1.46 1.42 1bweA12 LYS 77 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 1bweA12 LYS 77 HD3 -0.09 -0.05 -0.02 -0.04 1.68 1.48 1bweA12 LYS 77 HE2 -0.18 -0.05 -0.02 -0.04 2.99 2.71 1bweA12 LYS 77 HE3 -0.20 -0.07 -0.09 -0.04 2.99 2.59