============================================================================= 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 -7.695 -1.107 3.886 -99.200 -91.000 HIS 26 0.900 0.836 8.904 -4.278 -99.200 -91.000 TYR 32 0.840 1.893 1.910 -9.177 -99.200 -91.000 TYR 33 0.840 6.471 2.555 -0.655 -99.200 -91.000 TYR 55 0.840 -1.416 -8.306 5.321 -99.200 -91.000 HIS 56 0.900 -6.919 -0.660 9.249 -99.200 -91.000 PHE 59 1.000 -6.059 -6.333 10.764 -99.200 -91.000 TRP 64 1.040 7.856 -6.484 7.118 -99.200 -91.000 TRP6 64 1.020 6.560 -8.142 5.971 -99.200 -91.000 TYR 67 0.840 8.559 -1.860 4.510 -99.200 -91.000 PHE 74 1.000 7.898 6.917 -0.176 -99.200 -91.000 PHE 75 1.000 3.041 9.202 -0.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA13 ALA 1 HA -0.15 -0.10 0.26 -0.75 4.34 3.60 1bweA13 ALA 1 HB3 -0.10 0.02 0.11 -0.04 1.41 1.39 1bweA13 TYR 2 H 0.12 0.14 0.14 -0.55 8.29 8.14 1bweA13 TYR 2 HA -0.14 0.15 0.92 -0.75 4.56 4.74 1bweA13 TYR 2 HB2 -0.04 -0.10 -0.12 -0.04 3.06 2.77 1bweA13 TYR 2 HB3 -0.04 0.04 -0.20 -0.04 2.98 2.74 1bweA13 TYR 2 HD2 0.00 -0.06 -0.18 -0.04 7.15 6.87 1bweA13 TYR 2 HE2 -0.00 0.03 -0.10 -0.04 6.85 6.73 1bweA13 VAL 3 H 0.12 0.83 0.32 -0.55 8.24 8.96 1bweA13 VAL 3 HA 0.08 0.11 0.86 -0.75 4.13 4.43 1bweA13 VAL 3 HB 0.11 -0.01 -0.01 -0.04 2.12 2.17 1bweA13 VAL 3 HG13 0.14 -0.02 -0.16 -0.04 0.97 0.88 1bweA13 VAL 3 HG23 0.09 0.01 -0.15 -0.04 0.95 0.86 1bweA13 ILE 4 H -0.01 0.18 0.21 -0.55 8.25 8.09 1bweA13 ILE 4 HA -0.14 0.09 0.60 -0.75 4.18 3.98 1bweA13 ILE 4 HB -0.16 -0.04 0.04 -0.04 1.89 1.68 1bweA13 ILE 4 HG12 -0.30 -0.17 -0.13 -0.04 1.49 0.85 1bweA13 ILE 4 HG13 -0.28 0.06 -0.05 -0.04 1.21 0.91 1bweA13 ILE 4 HG23 -0.19 0.09 0.23 -0.04 0.93 1.02 1bweA13 ILE 4 HD13 -0.63 0.03 -0.31 -0.04 0.88 -0.07 1bweA13 THR 5 H -0.30 0.12 0.03 -0.55 8.28 7.59 1bweA13 THR 5 HA -0.69 0.20 0.73 -0.75 4.39 3.88 1bweA13 THR 5 HB -0.95 0.01 0.10 -0.04 4.32 3.44 1bweA13 THR 5 HG23 0.16 0.05 -0.13 -0.04 1.22 1.26 1bweA13 GLU 6 H -0.91 0.13 0.19 -0.55 8.60 7.47 1bweA13 GLU 6 HA -0.65 0.20 0.86 -0.75 4.29 3.95 1bweA13 GLU 6 HB2 -1.19 0.06 -0.20 -0.04 2.09 0.71 1bweA13 GLU 6 HB3 -2.01 0.02 0.08 -0.04 1.99 0.04 1bweA13 GLU 6 HG2 -0.08 0.03 -0.11 -0.04 2.34 2.13 1bweA13 GLU 6 HG3 -0.14 0.01 0.02 -0.04 2.34 2.19 1bweA13 PRO 7 HA -0.05 0.15 0.26 -0.51 4.44 4.29 1bweA13 PRO 7 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.18 1bweA13 PRO 7 HB3 0.05 0.09 0.07 -0.04 2.02 2.18 1bweA13 PRO 7 HG2 0.21 0.14 0.08 -0.04 2.03 2.42 1bweA13 PRO 7 HG3 0.22 0.07 0.08 -0.04 2.03 2.36 1bweA13 PRO 7 HD2 -0.29 0.04 0.26 -0.04 3.68 3.65 1bweA13 PRO 7 HD3 -0.87 0.12 0.27 -0.04 3.65 3.13 1bweA13 CYS 8 H -0.23 -0.03 -0.47 -0.55 8.50 7.23 1bweA13 CYS 8 HA -0.11 0.03 0.38 -0.75 4.58 4.13 1bweA13 CYS 8 HB2 -0.18 -0.10 -0.02 -0.04 2.97 2.63 1bweA13 CYS 8 HB3 -0.27 -0.00 -0.17 -0.04 2.97 2.49 1bweA13 ILE 9 H -0.18 0.50 -0.34 -0.55 8.25 7.68 1bweA13 ILE 9 HA -0.10 -0.05 0.27 -0.75 4.18 3.54 1bweA13 ILE 9 HB -0.09 0.12 0.18 -0.04 1.89 2.05 1bweA13 ILE 9 HG12 -0.05 -0.04 -0.01 -0.04 1.49 1.35 1bweA13 ILE 9 HG13 -0.19 -0.10 -0.14 -0.04 1.21 0.74 1bweA13 ILE 9 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1bweA13 ILE 9 HD13 -0.33 -0.03 -0.01 -0.04 0.88 0.46 1bweA13 GLY 10 H -0.05 0.35 0.35 -0.55 8.43 8.54 1bweA13 GLY 10 HA2 -0.01 0.10 0.42 -0.51 4.01 4.00 1bweA13 GLY 10 HA3 -0.02 0.06 0.31 -0.51 4.01 3.84 1bweA13 THR 11 H -0.01 0.18 0.11 -0.55 8.28 8.00 1bweA13 THR 11 HA -0.01 0.04 0.30 -0.75 4.39 3.97 1bweA13 THR 11 HB 0.00 0.03 0.07 -0.04 4.32 4.38 1bweA13 THR 11 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 1bweA13 LYS 12 H -0.03 0.16 0.14 -0.55 8.42 8.15 1bweA13 LYS 12 HA -0.04 0.17 0.32 -0.75 4.32 4.02 1bweA13 LYS 12 HB2 0.01 0.04 -0.35 -0.04 1.87 1.54 1bweA13 LYS 12 HB3 0.05 0.03 -0.12 -0.04 1.79 1.71 1bweA13 LYS 12 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.41 1bweA13 LYS 12 HG3 0.01 0.00 -0.05 -0.04 1.46 1.39 1bweA13 LYS 12 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.65 1bweA13 LYS 12 HD3 0.01 0.02 0.06 -0.04 1.68 1.72 1bweA13 LYS 12 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1bweA13 LYS 12 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1bweA13 CYS 13 H 0.02 0.67 0.47 -0.55 8.50 9.12 1bweA13 CYS 13 HA 0.01 0.06 0.37 -0.75 4.58 4.27 1bweA13 CYS 13 HB2 -0.00 0.05 -0.13 -0.04 2.97 2.85 1bweA13 CYS 13 HB3 0.04 0.04 0.03 -0.04 2.97 3.04 1bweA13 ALA 14 H 0.17 0.26 0.40 -0.55 8.40 8.69 1bweA13 ALA 14 HA -0.13 -0.02 0.35 -0.75 4.34 3.79 1bweA13 ALA 14 HB3 -0.05 0.04 0.23 -0.04 1.41 1.59 1bweA13 SER 15 H -0.12 0.19 0.07 -0.55 8.46 8.05 1bweA13 SER 15 HA -0.08 0.10 0.34 -0.75 4.49 4.09 1bweA13 SER 15 HB2 -0.06 0.07 0.13 -0.04 3.95 4.05 1bweA13 SER 15 HB3 -0.06 0.11 -0.05 -0.04 3.93 3.89 1bweA13 CYS 16 H -0.11 0.67 -0.12 -0.55 8.50 8.39 1bweA13 CYS 16 HA -0.12 0.10 0.41 -0.75 4.58 4.20 1bweA13 CYS 16 HB2 -0.11 -0.05 0.00 -0.04 2.97 2.77 1bweA13 CYS 16 HB3 -0.10 0.07 0.07 -0.04 2.97 2.97 1bweA13 VAL 17 H -0.34 -0.00 -0.47 -0.55 8.24 6.88 1bweA13 VAL 17 HA -0.30 0.10 0.51 -0.75 4.13 3.69 1bweA13 VAL 17 HB -1.25 0.01 0.00 -0.04 2.12 0.84 1bweA13 VAL 17 HG13 -0.57 -0.01 -0.00 -0.04 0.97 0.35 1bweA13 VAL 17 HG23 -0.32 0.03 -0.04 -0.04 0.95 0.58 1bweA13 GLU 18 H -0.20 0.01 -0.20 -0.55 8.60 7.66 1bweA13 GLU 18 HA -0.12 0.12 0.13 -0.75 4.29 3.68 1bweA13 GLU 18 HB2 -0.08 0.08 0.15 -0.04 2.09 2.19 1bweA13 GLU 18 HB3 -0.11 -0.03 0.06 -0.04 1.99 1.86 1bweA13 GLU 18 HG2 -0.10 0.18 -0.11 -0.04 2.34 2.27 1bweA13 GLU 18 HG3 -0.08 0.06 0.02 -0.04 2.34 2.29 1bweA13 VAL 19 H -0.12 0.12 -0.98 -0.55 8.24 6.71 1bweA13 VAL 19 HA -0.07 0.19 0.72 -0.75 4.13 4.21 1bweA13 VAL 19 HB -0.07 -0.05 -0.04 -0.04 2.12 1.92 1bweA13 VAL 19 HG13 -0.07 0.09 -0.22 -0.04 0.97 0.72 1bweA13 VAL 19 HG23 -0.11 -0.02 -0.22 -0.04 0.95 0.56 1bweA13 CYS 20 H -0.11 0.23 0.05 -0.55 8.50 8.12 1bweA13 CYS 20 HA -0.07 0.00 0.27 -0.75 4.58 4.03 1bweA13 CYS 20 HB2 -0.11 0.05 0.12 -0.04 2.97 2.99 1bweA13 CYS 20 HB3 -0.10 -0.01 0.04 -0.04 2.97 2.86 1bweA13 PRO 21 HA -0.03 0.10 0.35 -0.51 4.44 4.35 1bweA13 PRO 21 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 1bweA13 PRO 21 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1bweA13 PRO 21 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.02 1bweA13 PRO 21 HG3 -0.03 0.09 0.10 -0.04 2.03 2.15 1bweA13 PRO 21 HD2 -0.04 -0.00 0.17 -0.04 3.68 3.76 1bweA13 PRO 21 HD3 -0.05 0.17 0.21 -0.04 3.65 3.95 1bweA13 VAL 22 H -0.04 0.09 -0.42 -0.55 8.24 7.33 1bweA13 VAL 22 HA -0.03 0.10 0.49 -0.75 4.13 3.94 1bweA13 VAL 22 HB -0.02 0.10 -0.03 -0.04 2.12 2.13 1bweA13 VAL 22 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 1bweA13 VAL 22 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.87 1bweA13 ASP 23 H -0.05 0.19 -0.00 -0.55 8.40 8.00 1bweA13 ASP 23 HA -0.11 -0.07 0.37 -0.75 4.63 4.06 1bweA13 ASP 23 HB2 -0.06 0.06 0.13 -0.04 2.71 2.80 1bweA13 ASP 23 HB3 -0.02 0.04 0.10 -0.04 2.70 2.78 1bweA13 CYS 24 H -0.16 0.04 0.18 -0.55 8.50 8.01 1bweA13 CYS 24 HA -0.03 0.21 0.59 -0.75 4.58 4.60 1bweA13 CYS 24 HB2 -0.08 -0.08 0.06 -0.04 2.97 2.83 1bweA13 CYS 24 HB3 -0.04 -0.04 0.27 -0.04 2.97 3.11 1bweA13 ILE 25 H -0.48 0.17 0.02 -0.55 8.25 7.41 1bweA13 ILE 25 HA -0.26 0.32 0.81 -0.75 4.18 4.29 1bweA13 ILE 25 HB -0.03 -0.02 -0.20 -0.04 1.89 1.60 1bweA13 ILE 25 HG12 -0.16 0.02 0.00 -0.04 1.49 1.30 1bweA13 ILE 25 HG13 -0.19 0.01 -0.29 -0.04 1.21 0.70 1bweA13 ILE 25 HG23 -0.11 0.00 -0.21 -0.04 0.93 0.57 1bweA13 ILE 25 HD13 -0.18 -0.04 0.15 -0.04 0.88 0.77 1bweA13 HIS 26 H -0.17 0.81 0.26 -0.55 8.41 8.77 1bweA13 HIS 26 HA 0.04 0.15 0.59 -0.75 4.63 4.66 1bweA13 HIS 26 HB2 0.09 0.07 0.07 -0.04 3.26 3.45 1bweA13 HIS 26 HB3 0.09 0.07 -0.18 -0.04 3.20 3.14 1bweA13 HIS 26 HD2 -1.14 0.15 -0.09 -0.04 6.97 5.85 1bweA13 HIS 26 HE1 -0.15 0.07 -0.21 -0.04 7.75 7.41 1bweA13 GLU 27 H 0.06 0.21 0.01 -0.55 8.60 8.33 1bweA13 GLU 27 HA -0.22 0.24 0.39 -0.75 4.29 3.95 1bweA13 GLU 27 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 1bweA13 GLU 27 HB3 -0.10 0.09 -0.13 -0.04 1.99 1.81 1bweA13 GLU 27 HG2 -0.58 0.15 -0.27 -0.04 2.34 1.60 1bweA13 GLU 27 HG3 -0.40 -0.12 -0.14 -0.04 2.34 1.65 1bweA13 GLY 28 H -0.02 0.58 0.09 -0.55 8.43 8.53 1bweA13 GLY 28 HA2 -0.41 0.09 0.37 -0.51 4.01 3.54 1bweA13 GLY 28 HA3 -1.08 0.01 0.26 -0.51 4.01 2.69 1bweA13 GLU 29 H 0.09 0.02 -0.18 -0.55 8.60 7.99 1bweA13 GLU 29 HA 0.08 0.23 0.73 -0.75 4.29 4.57 1bweA13 GLU 29 HB2 0.22 -0.14 0.12 -0.04 2.09 2.24 1bweA13 GLU 29 HB3 0.10 0.04 0.03 -0.04 1.99 2.11 1bweA13 GLU 29 HG2 0.13 0.05 -0.02 -0.04 2.34 2.45 1bweA13 GLU 29 HG3 0.23 0.04 -0.48 -0.04 2.34 2.09 1bweA13 ASP 30 H 0.04 -0.04 0.16 -0.55 8.40 8.01 1bweA13 ASP 30 HA -0.06 0.22 0.74 -0.75 4.63 4.79 1bweA13 ASP 30 HB2 -0.01 0.08 -0.10 -0.04 2.71 2.64 1bweA13 ASP 30 HB3 -0.02 0.01 0.06 -0.04 2.70 2.70 1bweA13 GLN 31 H -0.07 -0.09 0.20 -0.55 8.47 7.96 1bweA13 GLN 31 HA -0.32 0.30 0.78 -0.75 4.36 4.36 1bweA13 GLN 31 HB2 -0.15 0.02 -0.01 -0.04 2.15 1.97 1bweA13 GLN 31 HB3 -0.10 0.13 0.00 -0.04 2.02 2.01 1bweA13 GLN 31 HG2 -0.15 0.04 -0.20 -0.04 2.40 2.05 1bweA13 GLN 31 HG3 -0.07 -0.01 0.06 -0.04 2.39 2.33 1bweA13 GLN 31 HE21 -0.41 0.04 -0.29 -0.04 6.97 6.27 1bweA13 GLN 31 HE22 -0.98 -0.00 -0.29 -0.04 7.69 6.38 1bweA13 TYR 32 H -0.14 0.14 0.11 -0.55 8.29 7.86 1bweA13 TYR 32 HA -0.03 0.19 0.09 -0.75 4.56 4.05 1bweA13 TYR 32 HB2 -0.11 -0.04 0.06 -0.04 3.06 2.93 1bweA13 TYR 32 HB3 -0.12 -0.03 -0.22 -0.04 2.98 2.57 1bweA13 TYR 32 HD2 -0.09 0.07 -0.13 -0.04 7.15 6.96 1bweA13 TYR 32 HE2 -0.04 0.09 -0.03 -0.04 6.85 6.83 1bweA13 TYR 33 H 0.09 0.66 0.36 -0.55 8.29 8.85 1bweA13 TYR 33 HA -0.02 0.07 0.72 -0.75 4.56 4.58 1bweA13 TYR 33 HB2 -0.17 0.08 0.30 -0.04 3.06 3.22 1bweA13 TYR 33 HB3 0.04 0.07 0.05 -0.04 2.98 3.10 1bweA13 TYR 33 HD2 -0.03 0.01 0.04 -0.04 7.15 7.13 1bweA13 TYR 33 HE2 0.17 -0.02 -0.02 -0.04 6.85 6.93 1bweA13 ILE 34 H 0.06 0.09 0.20 -0.55 8.25 8.05 1bweA13 ILE 34 HA -0.02 0.18 0.65 -0.75 4.18 4.23 1bweA13 ILE 34 HB 0.05 -0.05 0.16 -0.04 1.89 2.01 1bweA13 ILE 34 HG12 -0.05 -0.02 -0.11 -0.04 1.49 1.28 1bweA13 ILE 34 HG13 -0.04 -0.04 -0.12 -0.04 1.21 0.96 1bweA13 ILE 34 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 1bweA13 ILE 34 HD13 -0.05 -0.01 -0.18 -0.04 0.88 0.59 1bweA13 ASP 35 H -0.04 0.69 0.42 -0.55 8.40 8.93 1bweA13 ASP 35 HA 0.33 0.30 0.81 -0.75 4.63 5.32 1bweA13 ASP 35 HB2 -0.38 0.08 0.20 -0.04 2.71 2.57 1bweA13 ASP 35 HB3 -0.02 -0.15 0.29 -0.04 2.70 2.78 1bweA13 PRO 36 HA 0.06 0.05 0.41 -0.51 4.44 4.45 1bweA13 PRO 36 HB2 0.02 0.04 -0.08 -0.04 2.28 2.22 1bweA13 PRO 36 HB3 0.05 0.05 -0.05 -0.04 2.02 2.03 1bweA13 PRO 36 HG2 0.10 0.02 0.04 -0.04 2.03 2.14 1bweA13 PRO 36 HG3 0.11 0.05 0.02 -0.04 2.03 2.17 1bweA13 PRO 36 HD2 0.23 0.18 0.13 -0.04 3.68 4.18 1bweA13 PRO 36 HD3 0.21 0.33 0.23 -0.04 3.65 4.37 1bweA13 ASP 37 H 0.10 0.08 -0.24 -0.55 8.40 7.79 1bweA13 ASP 37 HA 0.03 0.15 0.46 -0.75 4.63 4.53 1bweA13 ASP 37 HB2 0.08 0.01 0.03 -0.04 2.71 2.80 1bweA13 ASP 37 HB3 0.05 0.03 0.05 -0.04 2.70 2.79 1bweA13 VAL 38 H 0.05 -0.04 -0.22 -0.55 8.24 7.48 1bweA13 VAL 38 HA 0.02 0.17 0.74 -0.75 4.13 4.32 1bweA13 VAL 38 HB -0.00 -0.03 0.14 -0.04 2.12 2.19 1bweA13 VAL 38 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 1bweA13 VAL 38 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.92 1bweA13 CYS 39 H 0.03 0.45 -0.04 -0.55 8.50 8.39 1bweA13 CYS 39 HA 0.02 -0.07 0.43 -0.75 4.58 4.21 1bweA13 CYS 39 HB2 0.04 0.01 0.12 -0.04 2.97 3.11 1bweA13 CYS 39 HB3 0.06 0.13 0.22 -0.04 2.97 3.34 1bweA13 ILE 40 H 0.02 0.08 0.18 -0.55 8.25 7.98 1bweA13 ILE 40 HA 0.02 0.22 0.40 -0.75 4.18 4.07 1bweA13 ILE 40 HB 0.02 0.01 0.18 -0.04 1.89 2.06 1bweA13 ILE 40 HG12 0.01 -0.02 0.10 -0.04 1.49 1.54 1bweA13 ILE 40 HG13 0.02 -0.09 -0.05 -0.04 1.21 1.04 1bweA13 ILE 40 HG23 0.01 0.05 0.05 -0.04 0.93 1.00 1bweA13 ILE 40 HD13 0.00 0.00 0.02 -0.04 0.88 0.86 1bweA13 ASP 41 H 0.07 0.33 -0.75 -0.55 8.40 7.50 1bweA13 ASP 41 HA 0.18 -0.04 0.26 -0.75 4.63 4.27 1bweA13 ASP 41 HB2 0.02 0.01 -0.18 -0.04 2.71 2.52 1bweA13 ASP 41 HB3 0.03 -0.02 0.18 -0.04 2.70 2.86 1bweA13 CYS 42 H 0.13 -0.10 -0.26 -0.55 8.50 7.72 1bweA13 CYS 42 HA 0.06 0.26 0.61 -0.75 4.58 4.76 1bweA13 CYS 42 HB2 0.01 0.06 0.09 -0.04 2.97 3.10 1bweA13 CYS 42 HB3 0.02 0.05 -0.04 -0.04 2.97 2.97 1bweA13 GLY 43 H -0.00 0.24 -0.01 -0.55 8.43 8.11 1bweA13 GLY 43 HA2 -0.09 0.04 0.54 -0.51 4.01 3.99 1bweA13 GLY 43 HA3 -0.01 0.11 0.36 -0.51 4.01 3.95 1bweA13 ALA 44 H -0.18 0.00 -0.13 -0.55 8.40 7.55 1bweA13 ALA 44 HA -0.08 0.20 0.33 -0.75 4.34 4.04 1bweA13 ALA 44 HB3 -0.07 0.05 -0.02 -0.04 1.41 1.33 1bweA13 CYS 45 H -0.14 0.21 0.03 -0.55 8.50 8.05 1bweA13 CYS 45 HA -0.13 0.12 0.28 -0.75 4.58 4.10 1bweA13 CYS 45 HB2 -0.13 0.01 0.02 -0.04 2.97 2.83 1bweA13 CYS 45 HB3 -0.13 0.12 0.09 -0.04 2.97 3.02 1bweA13 GLU 46 H -0.32 0.00 -0.28 -0.55 8.60 7.45 1bweA13 GLU 46 HA -0.24 0.02 0.28 -0.75 4.29 3.60 1bweA13 GLU 46 HB2 -0.31 0.17 -0.09 -0.04 2.09 1.82 1bweA13 GLU 46 HB3 -0.68 -0.04 -0.06 -0.04 1.99 1.17 1bweA13 GLU 46 HG2 -0.22 0.13 -0.14 -0.04 2.34 2.07 1bweA13 GLU 46 HG3 -0.62 0.11 -0.08 -0.04 2.34 1.71 1bweA13 ALA 47 H -0.16 -0.01 -0.22 -0.55 8.40 7.46 1bweA13 ALA 47 HA -0.08 0.12 0.44 -0.75 4.34 4.06 1bweA13 ALA 47 HB3 -0.07 0.01 -0.03 -0.04 1.41 1.29 1bweA13 VAL 48 H -0.11 0.37 -0.31 -0.55 8.24 7.64 1bweA13 VAL 48 HA -0.07 0.06 0.31 -0.75 4.13 3.68 1bweA13 VAL 48 HB -0.10 -0.06 -0.06 -0.04 2.12 1.85 1bweA13 VAL 48 HG13 -0.08 -0.00 -0.31 -0.04 0.97 0.53 1bweA13 VAL 48 HG23 -0.07 -0.02 -0.14 -0.04 0.95 0.67 1bweA13 CYS 49 H -0.11 0.51 -0.12 -0.55 8.50 8.23 1bweA13 CYS 49 HA -0.07 0.04 0.42 -0.75 4.58 4.22 1bweA13 CYS 49 HB2 -0.12 0.07 0.15 -0.04 2.97 3.03 1bweA13 CYS 49 HB3 -0.12 -0.05 0.22 -0.04 2.97 2.98 1bweA13 PRO 50 HA -0.03 0.18 0.23 -0.51 4.44 4.31 1bweA13 PRO 50 HB2 -0.02 0.01 0.01 -0.04 2.28 2.24 1bweA13 PRO 50 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 1bweA13 PRO 50 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 1bweA13 PRO 50 HG3 -0.03 0.04 0.08 -0.04 2.03 2.07 1bweA13 PRO 50 HD2 -0.05 -0.04 0.20 -0.04 3.68 3.76 1bweA13 PRO 50 HD3 -0.05 0.30 0.31 -0.04 3.65 4.17 1bweA13 VAL 51 H -0.05 -0.06 -0.60 -0.55 8.24 6.98 1bweA13 VAL 51 HA -0.00 0.19 0.61 -0.75 4.13 4.17 1bweA13 VAL 51 HB -0.01 0.07 -0.04 -0.04 2.12 2.10 1bweA13 VAL 51 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 1bweA13 VAL 51 HG23 -0.05 -0.05 -0.34 -0.04 0.95 0.47 1bweA13 SER 52 H -0.07 0.41 -0.21 -0.55 8.46 8.04 1bweA13 SER 52 HA -0.17 0.09 0.37 -0.75 4.49 4.03 1bweA13 SER 52 HB2 0.01 0.11 0.07 -0.04 3.95 4.10 1bweA13 SER 52 HB3 -0.11 -0.02 0.14 -0.04 3.93 3.89 1bweA13 ALA 53 H -0.15 0.01 -0.07 -0.55 8.40 7.64 1bweA13 ALA 53 HA 0.01 0.20 0.61 -0.75 4.34 4.41 1bweA13 ALA 53 HB3 -0.14 -0.05 -0.01 -0.04 1.41 1.17 1bweA13 ILE 54 H -0.29 0.02 -0.08 -0.55 8.25 7.36 1bweA13 ILE 54 HA -0.12 0.22 0.59 -0.75 4.18 4.12 1bweA13 ILE 54 HB -0.23 0.05 0.07 -0.04 1.89 1.73 1bweA13 ILE 54 HG12 -0.13 0.01 -0.15 -0.04 1.49 1.18 1bweA13 ILE 54 HG13 -0.17 -0.13 -0.03 -0.04 1.21 0.84 1bweA13 ILE 54 HG23 -0.12 -0.02 -0.32 -0.04 0.93 0.43 1bweA13 ILE 54 HD13 -0.15 0.02 -0.20 -0.04 0.88 0.52 1bweA13 TYR 55 H 0.11 0.68 0.32 -0.55 8.29 8.86 1bweA13 TYR 55 HA 0.15 0.12 0.61 -0.75 4.56 4.69 1bweA13 TYR 55 HB2 0.19 0.03 -0.06 -0.04 3.06 3.17 1bweA13 TYR 55 HB3 0.27 -0.06 0.01 -0.04 2.98 3.16 1bweA13 TYR 55 HD2 0.22 -0.04 -0.07 -0.04 7.15 7.22 1bweA13 TYR 55 HE2 0.17 -0.06 0.00 -0.04 6.85 6.92 1bweA13 HIS 56 H 0.11 0.15 0.14 -0.55 8.41 8.26 1bweA13 HIS 56 HA -0.10 0.27 0.82 -0.75 4.63 4.87 1bweA13 HIS 56 HB2 -0.85 0.02 0.16 -0.04 3.26 2.56 1bweA13 HIS 56 HB3 -0.44 -0.15 0.06 -0.04 3.20 2.63 1bweA13 HIS 56 HD2 -1.03 -0.14 -0.11 -0.04 6.97 5.65 1bweA13 HIS 56 HE1 -0.14 -0.03 0.06 -0.04 7.75 7.60 1bweA13 GLU 57 H -0.38 0.49 0.26 -0.55 8.60 8.43 1bweA13 GLU 57 HA 0.09 0.06 0.31 -0.75 4.29 4.00 1bweA13 GLU 57 HB2 -0.04 0.01 0.09 -0.04 2.09 2.11 1bweA13 GLU 57 HB3 0.04 0.00 0.04 -0.04 1.99 2.03 1bweA13 GLU 57 HG2 -0.03 -0.05 -0.06 -0.04 2.34 2.16 1bweA13 GLU 57 HG3 -0.27 0.24 0.03 -0.04 2.34 2.30 1bweA13 ASP 58 H 0.17 0.08 -0.21 -0.55 8.40 7.91 1bweA13 ASP 58 HA 0.15 0.13 0.46 -0.75 4.63 4.61 1bweA13 ASP 58 HB2 0.19 0.03 0.04 -0.04 2.71 2.93 1bweA13 ASP 58 HB3 0.16 0.01 0.06 -0.04 2.70 2.89 1bweA13 PHE 59 H 0.41 0.22 -0.55 -0.55 8.34 7.86 1bweA13 PHE 59 HA 0.05 0.06 0.40 -0.75 4.62 4.38 1bweA13 PHE 59 HB2 0.23 0.01 0.13 -0.04 3.15 3.48 1bweA13 PHE 59 HB3 0.06 0.02 -0.02 -0.04 3.06 3.07 1bweA13 PHE 59 HD2 0.15 -0.03 -0.08 -0.04 7.28 7.27 1bweA13 PHE 59 HE2 0.04 0.02 -0.02 -0.04 7.38 7.39 1bweA13 PHE 59 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 1bweA13 VAL 60 H 0.28 0.34 -0.23 -0.55 8.24 8.08 1bweA13 VAL 60 HA 0.22 0.01 0.34 -0.75 4.13 3.95 1bweA13 VAL 60 HB 0.23 0.14 0.02 -0.04 2.12 2.46 1bweA13 VAL 60 HG13 0.40 -0.00 -0.31 -0.04 0.97 1.01 1bweA13 VAL 60 HG23 0.33 0.02 -0.13 -0.04 0.95 1.13 1bweA13 PRO 61 HA 0.00 0.13 0.44 -0.51 4.44 4.50 1bweA13 PRO 61 HB2 -0.19 -0.16 0.07 -0.04 2.28 1.96 1bweA13 PRO 61 HB3 -0.14 0.03 0.13 -0.04 2.02 2.00 1bweA13 PRO 61 HG2 -0.28 0.01 0.10 -0.04 2.03 1.82 1bweA13 PRO 61 HG3 -0.12 0.13 0.13 -0.04 2.03 2.12 1bweA13 PRO 61 HD2 0.26 -0.00 0.20 -0.04 3.68 4.10 1bweA13 PRO 61 HD3 0.01 0.28 0.25 -0.04 3.65 4.16 1bweA13 GLU 62 H 0.01 0.21 0.18 -0.55 8.60 8.46 1bweA13 GLU 62 HA 0.06 0.11 0.42 -0.75 4.29 4.14 1bweA13 GLU 62 HB2 -0.01 -0.03 0.19 -0.04 2.09 2.20 1bweA13 GLU 62 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1bweA13 GLU 62 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 1bweA13 GLU 62 HG3 0.03 0.02 0.07 -0.04 2.34 2.42 1bweA13 GLU 63 H -0.03 0.10 -0.21 -0.55 8.60 7.92 1bweA13 GLU 63 HA 0.04 0.07 0.38 -0.75 4.29 4.03 1bweA13 GLU 63 HB2 -0.29 0.00 0.03 -0.04 2.09 1.79 1bweA13 GLU 63 HB3 -0.05 0.05 0.04 -0.04 1.99 1.98 1bweA13 GLU 63 HG2 -0.12 0.05 0.03 -0.04 2.34 2.26 1bweA13 GLU 63 HG3 -0.05 0.00 0.06 -0.04 2.34 2.30 1bweA13 TRP 64 H 0.23 0.37 -0.35 -0.55 7.97 7.67 1bweA13 TRP 64 HA 0.21 0.07 0.60 -0.75 4.62 4.76 1bweA13 TRP 64 HB2 0.14 0.13 0.06 -0.04 3.23 3.52 1bweA13 TRP 64 HB3 0.29 -0.05 0.09 -0.04 3.23 3.52 1bweA13 TRP 64 HD1 0.22 0.09 -0.27 -0.04 7.22 7.22 1bweA13 TRP 64 HE1 0.17 0.03 -0.05 -0.04 10.20 10.31 1bweA13 TRP 64 HE3 0.10 0.06 0.05 -0.04 7.59 7.75 1bweA13 TRP 64 HZ2 0.07 0.03 -0.00 -0.04 7.44 7.49 1bweA13 TRP 64 HZ3 0.10 0.08 0.06 -0.04 7.13 7.33 1bweA13 TRP 64 HH2 0.05 0.03 0.05 -0.04 7.19 7.28 1bweA13 LYS 65 H 0.20 0.39 -0.22 -0.55 8.42 8.24 1bweA13 LYS 65 HA 0.19 0.03 0.50 -0.75 4.32 4.28 1bweA13 LYS 65 HB2 0.10 0.15 0.18 -0.04 1.87 2.26 1bweA13 LYS 65 HB3 0.09 -0.06 0.06 -0.04 1.79 1.84 1bweA13 LYS 65 HG2 0.14 0.05 -0.03 -0.04 1.46 1.59 1bweA13 LYS 65 HG3 0.13 0.08 -0.43 -0.04 1.46 1.20 1bweA13 LYS 65 HD2 0.07 -0.10 0.01 -0.04 1.69 1.63 1bweA13 LYS 65 HD3 0.08 -0.07 -0.00 -0.04 1.68 1.64 1bweA13 LYS 65 HE2 0.07 -0.11 0.00 -0.04 2.99 2.92 1bweA13 LYS 65 HE3 0.11 0.18 0.03 -0.04 2.99 3.27 1bweA13 SER 66 H 0.11 0.34 -0.38 -0.55 8.46 7.99 1bweA13 SER 66 HA 0.00 0.03 0.42 -0.75 4.49 4.19 1bweA13 SER 66 HB2 -0.18 0.02 0.08 -0.04 3.95 3.83 1bweA13 SER 66 HB3 -0.10 -0.02 0.08 -0.04 3.93 3.84 1bweA13 TYR 67 H 0.16 0.50 -0.33 -0.55 8.29 8.07 1bweA13 TYR 67 HA 0.12 0.01 0.51 -0.75 4.56 4.44 1bweA13 TYR 67 HB2 0.07 0.15 0.14 -0.04 3.06 3.37 1bweA13 TYR 67 HB3 0.10 0.07 0.15 -0.04 2.98 3.25 1bweA13 TYR 67 HD2 0.06 -0.02 0.10 -0.04 7.15 7.24 1bweA13 TYR 67 HE2 -0.22 -0.05 -0.02 -0.04 6.85 6.52 1bweA13 ILE 68 H 0.20 0.31 -0.20 -0.55 8.25 8.01 1bweA13 ILE 68 HA 0.16 0.02 0.53 -0.75 4.18 4.14 1bweA13 ILE 68 HB 0.13 0.16 0.24 -0.04 1.89 2.38 1bweA13 ILE 68 HG12 0.13 0.16 0.10 -0.04 1.49 1.83 1bweA13 ILE 68 HG13 0.11 -0.08 0.05 -0.04 1.21 1.25 1bweA13 ILE 68 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 1bweA13 ILE 68 HD13 0.21 -0.00 -0.09 -0.04 0.88 0.95 1bweA13 GLN 69 H 0.09 0.53 -0.09 -0.55 8.47 8.46 1bweA13 GLN 69 HA 0.04 0.01 0.44 -0.75 4.36 4.10 1bweA13 GLN 69 HB2 0.03 -0.00 0.12 -0.04 2.15 2.26 1bweA13 GLN 69 HB3 0.01 0.16 0.18 -0.04 2.02 2.33 1bweA13 GLN 69 HG2 0.00 -0.03 0.07 -0.04 2.40 2.40 1bweA13 GLN 69 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 1bweA13 GLN 69 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.82 1bweA13 GLN 69 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.60 1bweA13 LYS 70 H 0.06 0.54 -0.10 -0.55 8.42 8.35 1bweA13 LYS 70 HA -0.09 0.02 0.36 -0.75 4.32 3.85 1bweA13 LYS 70 HB2 -0.03 0.06 0.12 -0.04 1.87 1.97 1bweA13 LYS 70 HB3 0.22 0.07 0.16 -0.04 1.79 2.20 1bweA13 LYS 70 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1bweA13 LYS 70 HG3 -0.13 -0.01 -0.14 -0.04 1.46 1.14 1bweA13 LYS 70 HD2 -0.25 -0.01 0.03 -0.04 1.69 1.42 1bweA13 LYS 70 HD3 -0.25 -0.01 -0.01 -0.04 1.68 1.38 1bweA13 LYS 70 HE2 -0.63 0.01 -0.01 -0.04 2.99 2.32 1bweA13 LYS 70 HE3 -1.32 0.00 -0.02 -0.04 2.99 1.62 1bweA13 ASN 71 H 0.23 0.74 -0.04 -0.55 8.53 8.91 1bweA13 ASN 71 HA 0.41 -0.04 0.52 -0.75 4.76 4.90 1bweA13 ASN 71 HB2 0.24 0.10 0.30 -0.04 2.88 3.48 1bweA13 ASN 71 HB3 0.28 0.04 0.17 -0.04 2.79 3.24 1bweA13 ASN 71 HD21 0.41 0.48 0.18 -0.04 7.03 8.06 1bweA13 ASN 71 HD22 0.28 0.12 0.15 -0.04 7.74 8.25 1bweA13 ARG 72 H 0.13 0.62 -0.10 -0.55 8.46 8.56 1bweA13 ARG 72 HA 0.14 -0.08 0.48 -0.75 4.34 4.13 1bweA13 ARG 72 HB2 0.08 0.07 0.17 -0.04 1.90 2.18 1bweA13 ARG 72 HB3 0.05 0.13 0.23 -0.04 1.80 2.17 1bweA13 ARG 72 HG2 0.04 -0.00 -0.04 -0.04 1.67 1.62 1bweA13 ARG 72 HG3 0.07 -0.04 -0.00 -0.04 1.67 1.65 1bweA13 ARG 72 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.21 1bweA13 ARG 72 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.20 1bweA13 ASP 73 H 0.01 0.60 -0.04 -0.55 8.40 8.42 1bweA13 ASP 73 HA -0.05 0.04 0.31 -0.75 4.63 4.17 1bweA13 ASP 73 HB2 -0.06 -0.02 0.12 -0.04 2.71 2.71 1bweA13 ASP 73 HB3 -0.13 0.07 0.21 -0.04 2.70 2.81 1bweA13 PHE 74 H -0.14 0.60 -0.14 -0.55 8.34 8.11 1bweA13 PHE 74 HA -0.46 -0.02 0.34 -0.75 4.62 3.73 1bweA13 PHE 74 HB2 -0.89 0.17 0.15 -0.04 3.15 2.54 1bweA13 PHE 74 HB3 -2.54 -0.05 -0.06 -0.04 3.06 0.36 1bweA13 PHE 74 HD2 -0.47 0.02 -0.06 -0.04 7.28 6.73 1bweA13 PHE 74 HE2 -0.79 0.05 0.01 -0.04 7.38 6.62 1bweA13 PHE 74 HZ -0.40 0.02 -0.17 -0.04 7.32 6.73 1bweA13 PHE 75 H -0.42 0.28 -0.29 -0.55 8.34 7.35 1bweA13 PHE 75 HA 0.01 0.10 0.56 -0.75 4.62 4.54 1bweA13 PHE 75 HB2 0.01 0.04 0.02 -0.04 3.15 3.18 1bweA13 PHE 75 HB3 -0.08 -0.04 0.11 -0.04 3.06 3.02 1bweA13 PHE 75 HD2 -0.06 0.09 -0.03 -0.04 7.28 7.24 1bweA13 PHE 75 HE2 -0.03 0.02 -0.14 -0.04 7.38 7.19 1bweA13 PHE 75 HZ -0.14 -0.06 -0.06 -0.04 7.32 7.02 1bweA13 LYS 76 H -0.03 0.56 -0.38 -0.55 8.42 8.02 1bweA13 LYS 76 HA 0.04 0.07 0.78 -0.75 4.32 4.46 1bweA13 LYS 76 HB2 0.01 0.06 0.14 -0.04 1.87 2.04 1bweA13 LYS 76 HB3 0.01 -0.08 0.12 -0.04 1.79 1.80 1bweA13 LYS 76 HG2 0.05 -0.06 -0.03 -0.04 1.46 1.38 1bweA13 LYS 76 HG3 0.05 -0.04 0.01 -0.04 1.46 1.44 1bweA13 LYS 76 HD2 0.12 0.09 -0.29 -0.04 1.69 1.56 1bweA13 LYS 76 HD3 0.16 0.06 -0.20 -0.04 1.68 1.65 1bweA13 LYS 76 HE2 0.09 -0.05 0.00 -0.04 2.99 2.99 1bweA13 LYS 76 HE3 0.11 -0.05 -0.04 -0.04 2.99 2.97 1bweA13 LYS 77 H 0.01 0.46 -0.17 -0.55 8.42 8.17 1bweA13 LYS 77 HA -0.02 0.10 0.39 -0.75 4.32 4.03 1bweA13 LYS 77 HB2 -0.06 0.21 -0.60 -0.04 1.87 1.37 1bweA13 LYS 77 HB3 -0.04 -0.01 -0.07 -0.04 1.79 1.63 1bweA13 LYS 77 HG2 -0.05 -0.07 0.02 -0.04 1.46 1.32 1bweA13 LYS 77 HG3 -0.05 -0.02 0.08 -0.04 1.46 1.43 1bweA13 LYS 77 HD2 -0.12 0.07 -0.06 -0.04 1.69 1.54 1bweA13 LYS 77 HD3 -0.10 -0.08 -0.01 -0.04 1.68 1.45 1bweA13 LYS 77 HE2 -0.16 -0.08 -0.07 -0.04 2.99 2.64 1bweA13 LYS 77 HE3 -0.09 -0.09 0.01 -0.04 2.99 2.78