============================================================================= 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 -7.146 -2.255 3.720 -99.200 -91.000 HIS 26 0.900 0.503 8.948 -4.728 -99.200 -91.000 TYR 32 0.840 2.225 1.956 -9.173 -99.200 -91.000 TYR 33 0.840 6.162 3.106 -0.166 -99.200 -91.000 TYR 55 0.840 -1.621 -8.497 5.315 -99.200 -91.000 HIS 56 0.900 -7.765 -2.292 7.371 -99.200 -91.000 PHE 59 1.000 -3.994 -8.397 9.940 -99.200 -91.000 TRP 64 1.040 7.772 -6.189 7.294 -99.200 -91.000 TRP6 64 1.020 6.533 -7.907 6.175 -99.200 -91.000 TYR 67 0.840 8.351 -1.730 4.474 -99.200 -91.000 PHE 74 1.000 7.864 6.977 -0.439 -99.200 -91.000 PHE 75 1.000 3.119 9.371 -0.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA17 ALA 1 HA 0.07 -0.20 0.16 -0.75 4.34 3.62 1bweA17 ALA 1 HB3 0.08 0.03 0.12 -0.04 1.41 1.60 1bweA17 TYR 2 H 0.16 0.12 0.12 -0.55 8.29 8.13 1bweA17 TYR 2 HA -0.08 0.17 0.80 -0.75 4.56 4.70 1bweA17 TYR 2 HB2 -0.13 -0.07 0.04 -0.04 3.06 2.86 1bweA17 TYR 2 HB3 -0.16 0.01 -0.18 -0.04 2.98 2.61 1bweA17 TYR 2 HD2 -0.22 -0.05 -0.33 -0.04 7.15 6.50 1bweA17 TYR 2 HE2 -0.22 0.14 -0.17 -0.04 6.85 6.55 1bweA17 VAL 3 H 0.14 0.87 0.29 -0.55 8.24 8.99 1bweA17 VAL 3 HA 0.01 0.09 0.82 -0.75 4.13 4.29 1bweA17 VAL 3 HB 0.11 0.05 -0.02 -0.04 2.12 2.23 1bweA17 VAL 3 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.80 1bweA17 VAL 3 HG23 0.11 0.02 -0.18 -0.04 0.95 0.87 1bweA17 ILE 4 H -0.16 0.13 0.16 -0.55 8.25 7.83 1bweA17 ILE 4 HA -0.21 -0.00 0.29 -0.75 4.18 3.51 1bweA17 ILE 4 HB -0.29 0.08 0.03 -0.04 1.89 1.67 1bweA17 ILE 4 HG12 -0.53 0.07 0.25 -0.04 1.49 1.24 1bweA17 ILE 4 HG13 -0.44 -0.13 0.24 -0.04 1.21 0.83 1bweA17 ILE 4 HG23 -0.17 0.03 0.01 -0.04 0.93 0.76 1bweA17 ILE 4 HD13 -0.77 0.01 0.02 -0.04 0.88 0.09 1bweA17 THR 5 H -0.39 -0.01 -0.03 -0.55 8.28 7.30 1bweA17 THR 5 HA -1.10 0.01 0.28 -0.75 4.39 2.82 1bweA17 THR 5 HB -0.92 -0.14 0.22 -0.04 4.32 3.44 1bweA17 THR 5 HG23 0.07 0.04 -0.17 -0.04 1.22 1.11 1bweA17 GLU 6 H -1.68 0.13 0.16 -0.55 8.60 6.66 1bweA17 GLU 6 HA -0.62 0.05 0.33 -0.75 4.29 3.30 1bweA17 GLU 6 HB2 -1.31 -0.04 0.14 -0.04 2.09 0.84 1bweA17 GLU 6 HB3 -1.72 0.05 0.16 -0.04 1.99 0.44 1bweA17 GLU 6 HG2 -0.03 0.04 -0.07 -0.04 2.34 2.24 1bweA17 GLU 6 HG3 -0.11 0.00 0.04 -0.04 2.34 2.24 1bweA17 PRO 7 HA -0.07 0.10 0.20 -0.51 4.44 4.16 1bweA17 PRO 7 HB2 -0.05 0.02 -0.07 -0.04 2.28 2.13 1bweA17 PRO 7 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 1bweA17 PRO 7 HG2 0.17 0.12 0.05 -0.04 2.03 2.33 1bweA17 PRO 7 HG3 0.19 0.01 0.05 -0.04 2.03 2.25 1bweA17 PRO 7 HD2 -0.36 0.24 0.00 -0.04 3.68 3.52 1bweA17 PRO 7 HD3 -1.02 -0.03 0.20 -0.04 3.65 2.75 1bweA17 CYS 8 H -0.26 0.21 -0.61 -0.55 8.50 7.29 1bweA17 CYS 8 HA -0.11 -0.02 0.41 -0.75 4.58 4.11 1bweA17 CYS 8 HB2 -0.20 -0.06 -0.02 -0.04 2.97 2.65 1bweA17 CYS 8 HB3 -0.26 0.26 -0.07 -0.04 2.97 2.85 1bweA17 ILE 9 H -0.16 0.52 -0.28 -0.55 8.25 7.77 1bweA17 ILE 9 HA -0.05 -0.01 0.27 -0.75 4.18 3.63 1bweA17 ILE 9 HB -0.06 0.11 0.21 -0.04 1.89 2.10 1bweA17 ILE 9 HG12 0.03 -0.03 0.00 -0.04 1.49 1.45 1bweA17 ILE 9 HG13 -0.07 -0.03 -0.08 -0.04 1.21 0.98 1bweA17 ILE 9 HG23 0.01 -0.03 -0.02 -0.04 0.93 0.85 1bweA17 ILE 9 HD13 -0.22 -0.01 0.03 -0.04 0.88 0.64 1bweA17 GLY 10 H -0.03 0.59 0.38 -0.55 8.43 8.83 1bweA17 GLY 10 HA2 -0.01 0.08 0.60 -0.51 4.01 4.18 1bweA17 GLY 10 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1bweA17 THR 11 H -0.00 0.08 -0.13 -0.55 8.28 7.68 1bweA17 THR 11 HA -0.00 0.02 0.23 -0.75 4.39 3.89 1bweA17 THR 11 HB 0.01 0.00 0.01 -0.04 4.32 4.30 1bweA17 THR 11 HG23 0.01 0.03 -0.19 -0.04 1.22 1.02 1bweA17 LYS 12 H 0.01 0.05 0.16 -0.55 8.42 8.09 1bweA17 LYS 12 HA 0.04 0.16 0.46 -0.75 4.32 4.22 1bweA17 LYS 12 HB2 0.02 -0.05 0.23 -0.04 1.87 2.04 1bweA17 LYS 12 HB3 0.05 0.01 0.11 -0.04 1.79 1.92 1bweA17 LYS 12 HG2 0.00 0.04 0.11 -0.04 1.46 1.57 1bweA17 LYS 12 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 1bweA17 LYS 12 HD2 0.04 -0.03 0.01 -0.04 1.69 1.66 1bweA17 LYS 12 HD3 0.03 0.05 -0.02 -0.04 1.68 1.70 1bweA17 LYS 12 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 1bweA17 LYS 12 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1bweA17 CYS 13 H 0.07 0.41 0.50 -0.55 8.50 8.93 1bweA17 CYS 13 HA 0.02 0.07 0.57 -0.75 4.58 4.50 1bweA17 CYS 13 HB2 0.03 0.17 0.17 -0.04 2.97 3.30 1bweA17 CYS 13 HB3 0.13 -0.07 0.19 -0.04 2.97 3.18 1bweA17 ALA 14 H -0.01 0.16 0.08 -0.55 8.40 8.08 1bweA17 ALA 14 HA -0.06 0.16 0.69 -0.75 4.34 4.38 1bweA17 ALA 14 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1bweA17 SER 15 H -0.09 0.32 -0.23 -0.55 8.46 7.91 1bweA17 SER 15 HA -0.13 -0.01 0.52 -0.75 4.49 4.12 1bweA17 SER 15 HB2 -0.07 -0.00 -0.03 -0.04 3.95 3.81 1bweA17 SER 15 HB3 -0.09 0.02 -0.03 -0.04 3.93 3.78 1bweA17 CYS 16 H -0.16 0.04 0.09 -0.55 8.50 7.92 1bweA17 CYS 16 HA -0.16 -0.06 0.27 -0.75 4.58 3.87 1bweA17 CYS 16 HB2 -0.15 -0.04 0.09 -0.04 2.97 2.84 1bweA17 CYS 16 HB3 -0.14 0.01 -0.02 -0.04 2.97 2.78 1bweA17 VAL 17 H -0.22 -0.21 0.02 -0.55 8.24 7.28 1bweA17 VAL 17 HA -0.35 0.23 0.65 -0.75 4.13 3.90 1bweA17 VAL 17 HB -0.28 0.01 -0.10 -0.04 2.12 1.71 1bweA17 VAL 17 HG13 -0.32 0.04 -0.06 -0.04 0.97 0.60 1bweA17 VAL 17 HG23 -0.89 0.02 -0.47 -0.04 0.95 -0.43 1bweA17 GLU 18 H -0.16 -0.14 0.10 -0.55 8.60 7.85 1bweA17 GLU 18 HA -0.09 0.22 0.36 -0.75 4.29 4.02 1bweA17 GLU 18 HB2 -0.08 0.08 0.19 -0.04 2.09 2.24 1bweA17 GLU 18 HB3 -0.08 0.09 0.07 -0.04 1.99 2.03 1bweA17 GLU 18 HG2 -0.09 0.15 0.05 -0.04 2.34 2.41 1bweA17 GLU 18 HG3 -0.13 -0.01 0.01 -0.04 2.34 2.17 1bweA17 VAL 19 H -0.11 0.03 -0.52 -0.55 8.24 7.09 1bweA17 VAL 19 HA -0.07 0.27 0.82 -0.75 4.13 4.40 1bweA17 VAL 19 HB -0.09 0.05 -0.38 -0.04 2.12 1.66 1bweA17 VAL 19 HG13 -0.12 -0.06 -0.14 -0.04 0.97 0.61 1bweA17 VAL 19 HG23 -0.08 -0.00 -0.08 -0.04 0.95 0.75 1bweA17 CYS 20 H -0.10 -0.05 -0.10 -0.55 8.50 7.70 1bweA17 CYS 20 HA -0.08 0.07 0.05 -0.75 4.58 3.87 1bweA17 CYS 20 HB2 -0.11 -0.02 -0.02 -0.04 2.97 2.78 1bweA17 CYS 20 HB3 -0.09 -0.01 0.02 -0.04 2.97 2.85 1bweA17 PRO 21 HA -0.03 0.11 0.37 -0.51 4.44 4.38 1bweA17 PRO 21 HB2 -0.02 0.01 0.01 -0.04 2.28 2.24 1bweA17 PRO 21 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 1bweA17 PRO 21 HG2 -0.02 -0.01 0.02 -0.04 2.03 1.98 1bweA17 PRO 21 HG3 -0.03 0.09 0.06 -0.04 2.03 2.11 1bweA17 PRO 21 HD2 -0.04 0.01 0.10 -0.04 3.68 3.70 1bweA17 PRO 21 HD3 -0.05 0.17 0.08 -0.04 3.65 3.81 1bweA17 VAL 22 H -0.03 0.06 -0.43 -0.55 8.24 7.30 1bweA17 VAL 22 HA -0.02 0.17 0.71 -0.75 4.13 4.24 1bweA17 VAL 22 HB -0.01 0.00 0.08 -0.04 2.12 2.15 1bweA17 VAL 22 HG13 0.00 0.03 -0.03 -0.04 0.97 0.92 1bweA17 VAL 22 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 1bweA17 ASP 23 H -0.03 0.26 -0.14 -0.55 8.40 7.94 1bweA17 ASP 23 HA -0.08 -0.11 0.31 -0.75 4.63 3.99 1bweA17 ASP 23 HB2 -0.03 0.07 0.10 -0.04 2.71 2.81 1bweA17 ASP 23 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 1bweA17 CYS 24 H -0.15 0.00 0.14 -0.55 8.50 7.95 1bweA17 CYS 24 HA -0.07 0.22 0.80 -0.75 4.58 4.77 1bweA17 CYS 24 HB2 -0.11 -0.07 0.03 -0.04 2.97 2.79 1bweA17 CYS 24 HB3 -0.07 -0.07 0.27 -0.04 2.97 3.05 1bweA17 ILE 25 H -0.42 0.09 0.03 -0.55 8.25 7.40 1bweA17 ILE 25 HA -0.25 0.28 0.76 -0.75 4.18 4.22 1bweA17 ILE 25 HB -0.07 0.17 0.07 -0.04 1.89 2.02 1bweA17 ILE 25 HG12 -0.18 -0.09 -0.17 -0.04 1.49 1.01 1bweA17 ILE 25 HG13 -0.17 -0.24 0.09 -0.04 1.21 0.85 1bweA17 ILE 25 HG23 -0.12 -0.05 -0.15 -0.04 0.93 0.57 1bweA17 ILE 25 HD13 -0.16 0.06 0.16 -0.04 0.88 0.90 1bweA17 HIS 26 H -0.16 0.81 0.43 -0.55 8.41 8.95 1bweA17 HIS 26 HA 0.06 0.13 0.75 -0.75 4.63 4.82 1bweA17 HIS 26 HB2 0.09 0.04 0.03 -0.04 3.26 3.39 1bweA17 HIS 26 HB3 0.13 0.04 -0.09 -0.04 3.20 3.24 1bweA17 HIS 26 HD2 -1.23 0.05 -0.06 -0.04 6.97 5.69 1bweA17 HIS 26 HE1 -0.13 0.04 -0.24 -0.04 7.75 7.39 1bweA17 GLU 27 H 0.02 0.17 0.07 -0.55 8.60 8.31 1bweA17 GLU 27 HA -0.37 0.14 0.23 -0.75 4.29 3.53 1bweA17 GLU 27 HB2 -0.10 0.02 -0.00 -0.04 2.09 1.96 1bweA17 GLU 27 HB3 -0.20 -0.03 -0.46 -0.04 1.99 1.25 1bweA17 GLU 27 HG2 -1.18 -0.01 -0.36 -0.04 2.34 0.74 1bweA17 GLU 27 HG3 -0.36 -0.01 -0.10 -0.04 2.34 1.84 1bweA17 GLY 28 H -0.07 0.79 0.23 -0.55 8.43 8.84 1bweA17 GLY 28 HA2 -0.28 0.14 0.72 -0.51 4.01 4.08 1bweA17 GLY 28 HA3 -0.47 0.04 0.42 -0.51 4.01 3.49 1bweA17 GLU 29 H 0.02 0.50 -0.26 -0.55 8.60 8.31 1bweA17 GLU 29 HA 0.01 0.07 0.30 -0.75 4.29 3.92 1bweA17 GLU 29 HB2 0.05 0.13 -0.14 -0.04 2.09 2.08 1bweA17 GLU 29 HB3 0.02 0.01 -0.01 -0.04 1.99 1.97 1bweA17 GLU 29 HG2 0.02 0.01 -0.06 -0.04 2.34 2.28 1bweA17 GLU 29 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1bweA17 ASP 30 H -0.00 0.62 0.02 -0.55 8.40 8.49 1bweA17 ASP 30 HA -0.05 0.18 0.73 -0.75 4.63 4.74 1bweA17 ASP 30 HB2 0.00 0.01 -0.20 -0.04 2.71 2.48 1bweA17 ASP 30 HB3 -0.00 -0.00 -0.06 -0.04 2.70 2.59 1bweA17 GLN 31 H -0.07 0.18 -0.04 -0.55 8.47 8.00 1bweA17 GLN 31 HA -0.11 0.18 0.76 -0.75 4.36 4.43 1bweA17 GLN 31 HB2 -0.04 0.08 -0.07 -0.04 2.15 2.08 1bweA17 GLN 31 HB3 -0.03 0.10 -0.17 -0.04 2.02 1.89 1bweA17 GLN 31 HG2 0.01 -0.02 -0.08 -0.04 2.40 2.27 1bweA17 GLN 31 HG3 0.04 -0.05 0.05 -0.04 2.39 2.40 1bweA17 GLN 31 HE21 -0.09 0.21 -0.45 -0.04 6.97 6.59 1bweA17 GLN 31 HE22 -0.36 -0.07 -0.16 -0.04 7.69 7.06 1bweA17 TYR 32 H 0.04 0.16 0.09 -0.55 8.29 8.04 1bweA17 TYR 32 HA 0.01 0.12 0.19 -0.75 4.56 4.13 1bweA17 TYR 32 HB2 -0.08 0.02 0.07 -0.04 3.06 3.02 1bweA17 TYR 32 HB3 -0.09 0.00 -0.07 -0.04 2.98 2.78 1bweA17 TYR 32 HD2 -0.06 -0.01 -0.26 -0.04 7.15 6.78 1bweA17 TYR 32 HE2 -0.02 0.13 -0.07 -0.04 6.85 6.85 1bweA17 TYR 33 H 0.11 0.67 0.42 -0.55 8.29 8.93 1bweA17 TYR 33 HA -0.06 0.02 0.78 -0.75 4.56 4.55 1bweA17 TYR 33 HB2 -0.25 0.14 0.19 -0.04 3.06 3.10 1bweA17 TYR 33 HB3 0.02 0.01 -0.01 -0.04 2.98 2.96 1bweA17 TYR 33 HD2 -0.12 0.07 -0.00 -0.04 7.15 7.05 1bweA17 TYR 33 HE2 0.16 0.00 -0.05 -0.04 6.85 6.92 1bweA17 ILE 34 H -0.03 0.07 0.21 -0.55 8.25 7.95 1bweA17 ILE 34 HA -0.05 0.27 0.80 -0.75 4.18 4.44 1bweA17 ILE 34 HB -0.01 -0.08 0.17 -0.04 1.89 1.93 1bweA17 ILE 34 HG12 -0.09 -0.03 -0.12 -0.04 1.49 1.22 1bweA17 ILE 34 HG13 -0.07 -0.03 -0.20 -0.04 1.21 0.87 1bweA17 ILE 34 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 1bweA17 ILE 34 HD13 -0.11 -0.03 -0.15 -0.04 0.88 0.55 1bweA17 ASP 35 H -0.06 0.60 0.38 -0.55 8.40 8.77 1bweA17 ASP 35 HA 0.36 0.27 0.73 -0.75 4.63 5.24 1bweA17 ASP 35 HB2 -0.26 0.10 0.22 -0.04 2.71 2.73 1bweA17 ASP 35 HB3 0.01 -0.14 0.29 -0.04 2.70 2.82 1bweA17 PRO 36 HA 0.10 0.04 0.35 -0.51 4.44 4.42 1bweA17 PRO 36 HB2 0.11 0.06 -0.04 -0.04 2.28 2.37 1bweA17 PRO 36 HB3 0.13 0.02 0.00 -0.04 2.02 2.12 1bweA17 PRO 36 HG2 0.15 0.03 -0.01 -0.04 2.03 2.16 1bweA17 PRO 36 HG3 0.17 0.05 -0.04 -0.04 2.03 2.18 1bweA17 PRO 36 HD2 0.28 0.16 0.14 -0.04 3.68 4.22 1bweA17 PRO 36 HD3 0.27 0.32 0.25 -0.04 3.65 4.45 1bweA17 ASP 37 H 0.13 0.05 -0.20 -0.55 8.40 7.83 1bweA17 ASP 37 HA 0.07 0.19 0.71 -0.75 4.63 4.86 1bweA17 ASP 37 HB2 0.11 -0.00 0.05 -0.04 2.71 2.83 1bweA17 ASP 37 HB3 0.07 0.02 0.07 -0.04 2.70 2.82 1bweA17 VAL 38 H 0.07 -0.07 -0.16 -0.55 8.24 7.53 1bweA17 VAL 38 HA 0.04 0.14 0.72 -0.75 4.13 4.27 1bweA17 VAL 38 HB 0.01 -0.04 0.15 -0.04 2.12 2.20 1bweA17 VAL 38 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 1bweA17 VAL 38 HG23 0.03 -0.00 0.02 -0.04 0.95 0.96 1bweA17 CYS 39 H 0.05 0.39 -0.05 -0.55 8.50 8.33 1bweA17 CYS 39 HA 0.02 -0.03 0.43 -0.75 4.58 4.24 1bweA17 CYS 39 HB2 0.03 0.04 0.12 -0.04 2.97 3.12 1bweA17 CYS 39 HB3 0.07 0.10 0.15 -0.04 2.97 3.25 1bweA17 ILE 40 H 0.04 0.01 0.11 -0.55 8.25 7.86 1bweA17 ILE 40 HA 0.05 0.29 0.72 -0.75 4.18 4.48 1bweA17 ILE 40 HB 0.03 0.01 0.15 -0.04 1.89 2.04 1bweA17 ILE 40 HG12 0.02 0.02 0.06 -0.04 1.49 1.54 1bweA17 ILE 40 HG13 0.03 -0.12 -0.03 -0.04 1.21 1.05 1bweA17 ILE 40 HG23 0.03 0.08 -0.11 -0.04 0.93 0.89 1bweA17 ILE 40 HD13 0.02 0.00 0.00 -0.04 0.88 0.86 1bweA17 ASP 41 H 0.09 0.13 -0.18 -0.55 8.40 7.89 1bweA17 ASP 41 HA 0.18 -0.04 0.25 -0.75 4.63 4.27 1bweA17 ASP 41 HB2 0.08 0.10 -0.12 -0.04 2.71 2.73 1bweA17 ASP 41 HB3 0.16 -0.03 0.15 -0.04 2.70 2.94 1bweA17 CYS 42 H 0.10 -0.11 -0.24 -0.55 8.50 7.71 1bweA17 CYS 42 HA 0.07 0.20 0.46 -0.75 4.58 4.56 1bweA17 CYS 42 HB2 0.01 0.04 0.05 -0.04 2.97 3.03 1bweA17 CYS 42 HB3 0.03 -0.00 -0.01 -0.04 2.97 2.95 1bweA17 GLY 43 H 0.02 0.17 0.06 -0.55 8.43 8.14 1bweA17 GLY 43 HA2 -0.00 0.12 0.58 -0.51 4.01 4.20 1bweA17 GLY 43 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 1bweA17 ALA 44 H -0.13 0.55 -0.31 -0.55 8.40 7.97 1bweA17 ALA 44 HA -0.11 0.08 0.26 -0.75 4.34 3.81 1bweA17 ALA 44 HB3 -0.07 0.04 -0.13 -0.04 1.41 1.21 1bweA17 CYS 45 H -0.14 0.23 -0.05 -0.55 8.50 7.99 1bweA17 CYS 45 HA -0.16 -0.01 0.32 -0.75 4.58 3.97 1bweA17 CYS 45 HB2 -0.17 0.00 0.04 -0.04 2.97 2.80 1bweA17 CYS 45 HB3 -0.15 -0.04 -0.11 -0.04 2.97 2.63 1bweA17 GLU 46 H -0.41 0.50 -0.50 -0.55 8.60 7.63 1bweA17 GLU 46 HA -0.47 0.06 0.21 -0.75 4.29 3.35 1bweA17 GLU 46 HB2 -0.56 0.12 -0.10 -0.04 2.09 1.51 1bweA17 GLU 46 HB3 -1.62 0.03 -0.04 -0.04 1.99 0.32 1bweA17 GLU 46 HG2 -0.65 0.18 -0.00 -0.04 2.34 1.83 1bweA17 GLU 46 HG3 -0.46 0.02 -0.12 -0.04 2.34 1.74 1bweA17 ALA 47 H -0.20 0.04 -0.29 -0.55 8.40 7.41 1bweA17 ALA 47 HA -0.12 0.20 0.44 -0.75 4.34 4.11 1bweA17 ALA 47 HB3 -0.08 0.01 -0.04 -0.04 1.41 1.26 1bweA17 VAL 48 H -0.15 0.23 -0.54 -0.55 8.24 7.22 1bweA17 VAL 48 HA -0.09 0.12 0.42 -0.75 4.13 3.83 1bweA17 VAL 48 HB -0.13 0.06 0.11 -0.04 2.12 2.12 1bweA17 VAL 48 HG13 -0.10 -0.02 -0.05 -0.04 0.97 0.76 1bweA17 VAL 48 HG23 -0.10 -0.03 -0.04 -0.04 0.95 0.74 1bweA17 CYS 49 H -0.14 0.32 -0.17 -0.55 8.50 7.96 1bweA17 CYS 49 HA -0.10 0.08 0.40 -0.75 4.58 4.21 1bweA17 CYS 49 HB2 -0.15 0.06 0.09 -0.04 2.97 2.92 1bweA17 CYS 49 HB3 -0.15 -0.07 0.18 -0.04 2.97 2.89 1bweA17 PRO 50 HA -0.05 0.16 0.23 -0.51 4.44 4.28 1bweA17 PRO 50 HB2 -0.03 0.03 0.06 -0.04 2.28 2.29 1bweA17 PRO 50 HB3 -0.04 0.05 0.13 -0.04 2.02 2.12 1bweA17 PRO 50 HG2 -0.04 0.03 0.02 -0.04 2.03 2.00 1bweA17 PRO 50 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 1bweA17 PRO 50 HD2 -0.06 0.01 0.20 -0.04 3.68 3.79 1bweA17 PRO 50 HD3 -0.06 0.27 0.30 -0.04 3.65 4.11 1bweA17 VAL 51 H -0.06 -0.08 -0.68 -0.55 8.24 6.87 1bweA17 VAL 51 HA -0.02 0.19 0.69 -0.75 4.13 4.24 1bweA17 VAL 51 HB -0.01 0.06 -0.01 -0.04 2.12 2.11 1bweA17 VAL 51 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.79 1bweA17 VAL 51 HG23 -0.06 -0.03 -0.29 -0.04 0.95 0.52 1bweA17 SER 52 H -0.09 0.38 -0.19 -0.55 8.46 8.01 1bweA17 SER 52 HA -0.17 0.08 0.34 -0.75 4.49 3.99 1bweA17 SER 52 HB2 -0.01 0.12 0.03 -0.04 3.95 4.05 1bweA17 SER 52 HB3 -0.07 -0.02 0.11 -0.04 3.93 3.91 1bweA17 ALA 53 H -0.19 -0.05 -0.12 -0.55 8.40 7.50 1bweA17 ALA 53 HA -0.18 0.13 0.50 -0.75 4.34 4.04 1bweA17 ALA 53 HB3 -0.16 -0.01 -0.06 -0.04 1.41 1.15 1bweA17 ILE 54 H -0.33 -0.08 -0.07 -0.55 8.25 7.22 1bweA17 ILE 54 HA -0.23 0.21 0.39 -0.75 4.18 3.80 1bweA17 ILE 54 HB -0.32 0.07 0.07 -0.04 1.89 1.67 1bweA17 ILE 54 HG12 -0.20 0.00 -0.08 -0.04 1.49 1.17 1bweA17 ILE 54 HG13 -0.22 -0.09 0.04 -0.04 1.21 0.91 1bweA17 ILE 54 HG23 -0.20 -0.04 -0.32 -0.04 0.93 0.33 1bweA17 ILE 54 HD13 -0.21 0.02 -0.22 -0.04 0.88 0.43 1bweA17 TYR 55 H 0.02 0.59 0.35 -0.55 8.29 8.70 1bweA17 TYR 55 HA 0.09 0.11 0.69 -0.75 4.56 4.69 1bweA17 TYR 55 HB2 0.22 0.01 0.01 -0.04 3.06 3.26 1bweA17 TYR 55 HB3 0.25 -0.10 0.02 -0.04 2.98 3.11 1bweA17 TYR 55 HD2 -0.01 -0.08 -0.00 -0.04 7.15 7.01 1bweA17 TYR 55 HE2 0.10 -0.07 -0.01 -0.04 6.85 6.83 1bweA17 HIS 56 H 0.24 0.14 0.14 -0.55 8.41 8.39 1bweA17 HIS 56 HA -0.19 0.25 0.75 -0.75 4.63 4.69 1bweA17 HIS 56 HB2 -0.00 -0.06 0.14 -0.04 3.26 3.30 1bweA17 HIS 56 HB3 -0.10 0.03 0.15 -0.04 3.20 3.24 1bweA17 HIS 56 HD2 -0.24 -0.02 0.04 -0.04 6.97 6.70 1bweA17 HIS 56 HE1 -0.33 0.08 -0.03 -0.04 7.75 7.41 1bweA17 GLU 57 H 0.12 0.74 0.31 -0.55 8.60 9.22 1bweA17 GLU 57 HA 0.17 0.02 0.35 -0.75 4.29 4.07 1bweA17 GLU 57 HB2 0.10 0.02 0.12 -0.04 2.09 2.29 1bweA17 GLU 57 HB3 0.11 -0.02 -0.00 -0.04 1.99 2.04 1bweA17 GLU 57 HG2 0.12 -0.07 -0.03 -0.04 2.34 2.32 1bweA17 GLU 57 HG3 0.10 0.07 -0.16 -0.04 2.34 2.30 1bweA17 ASP 58 H 0.13 0.09 -0.22 -0.55 8.40 7.85 1bweA17 ASP 58 HA 0.08 0.10 0.43 -0.75 4.63 4.47 1bweA17 ASP 58 HB2 0.04 0.02 0.04 -0.04 2.71 2.77 1bweA17 ASP 58 HB3 0.04 0.01 0.08 -0.04 2.70 2.79 1bweA17 PHE 59 H 0.29 0.18 -0.57 -0.55 8.34 7.68 1bweA17 PHE 59 HA 0.01 0.05 0.22 -0.75 4.62 4.14 1bweA17 PHE 59 HB2 0.08 -0.09 0.05 -0.04 3.15 3.15 1bweA17 PHE 59 HB3 0.18 0.02 0.09 -0.04 3.06 3.31 1bweA17 PHE 59 HD2 -0.14 0.01 -0.14 -0.04 7.28 6.97 1bweA17 PHE 59 HE2 -0.33 0.01 -0.02 -0.04 7.38 7.00 1bweA17 PHE 59 HZ -0.10 0.00 -0.01 -0.04 7.32 7.18 1bweA17 VAL 60 H 0.32 0.41 -0.14 -0.55 8.24 8.28 1bweA17 VAL 60 HA 0.35 0.02 0.36 -0.75 4.13 4.11 1bweA17 VAL 60 HB 0.25 0.13 0.00 -0.04 2.12 2.47 1bweA17 VAL 60 HG13 0.41 -0.02 -0.26 -0.04 0.97 1.05 1bweA17 VAL 60 HG23 0.35 0.01 -0.12 -0.04 0.95 1.15 1bweA17 PRO 61 HA -0.06 0.14 0.43 -0.51 4.44 4.44 1bweA17 PRO 61 HB2 -0.23 -0.16 0.07 -0.04 2.28 1.91 1bweA17 PRO 61 HB3 -0.18 0.03 0.15 -0.04 2.02 1.97 1bweA17 PRO 61 HG2 -0.30 0.02 0.11 -0.04 2.03 1.82 1bweA17 PRO 61 HG3 -0.16 0.12 0.14 -0.04 2.03 2.09 1bweA17 PRO 61 HD2 0.35 0.00 0.21 -0.04 3.68 4.21 1bweA17 PRO 61 HD3 0.09 0.26 0.24 -0.04 3.65 4.20 1bweA17 GLU 62 H -0.03 0.22 0.19 -0.55 8.60 8.44 1bweA17 GLU 62 HA 0.05 0.12 0.41 -0.75 4.29 4.12 1bweA17 GLU 62 HB2 -0.03 -0.04 0.20 -0.04 2.09 2.18 1bweA17 GLU 62 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 1bweA17 GLU 62 HG2 -0.02 0.02 0.08 -0.04 2.34 2.38 1bweA17 GLU 62 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 1bweA17 GLU 63 H -0.06 0.11 -0.16 -0.55 8.60 7.95 1bweA17 GLU 63 HA 0.03 0.08 0.45 -0.75 4.29 4.10 1bweA17 GLU 63 HB2 -0.35 -0.00 0.02 -0.04 2.09 1.72 1bweA17 GLU 63 HB3 -0.08 0.04 0.04 -0.04 1.99 1.95 1bweA17 GLU 63 HG2 -0.14 0.05 0.04 -0.04 2.34 2.26 1bweA17 GLU 63 HG3 -0.07 0.01 0.06 -0.04 2.34 2.30 1bweA17 TRP 64 H 0.20 0.37 -0.38 -0.55 7.97 7.61 1bweA17 TRP 64 HA 0.26 0.06 0.66 -0.75 4.62 4.85 1bweA17 TRP 64 HB2 0.15 0.16 0.07 -0.04 3.23 3.56 1bweA17 TRP 64 HB3 0.26 -0.08 0.14 -0.04 3.23 3.50 1bweA17 TRP 64 HD1 0.25 0.10 -0.21 -0.04 7.22 7.31 1bweA17 TRP 64 HE1 0.17 0.04 -0.01 -0.04 10.20 10.36 1bweA17 TRP 64 HE3 0.12 0.06 0.07 -0.04 7.59 7.81 1bweA17 TRP 64 HZ2 0.07 0.04 0.02 -0.04 7.44 7.52 1bweA17 TRP 64 HZ3 0.13 0.11 0.06 -0.04 7.13 7.40 1bweA17 TRP 64 HH2 0.05 0.05 0.04 -0.04 7.19 7.29 1bweA17 LYS 65 H 0.21 0.32 -0.24 -0.55 8.42 8.16 1bweA17 LYS 65 HA 0.19 0.07 0.44 -0.75 4.32 4.26 1bweA17 LYS 65 HB2 0.10 0.10 0.21 -0.04 1.87 2.24 1bweA17 LYS 65 HB3 0.09 -0.03 0.01 -0.04 1.79 1.82 1bweA17 LYS 65 HG2 0.07 -0.04 0.02 -0.04 1.46 1.47 1bweA17 LYS 65 HG3 0.10 -0.06 0.05 -0.04 1.46 1.51 1bweA17 LYS 65 HD2 0.14 0.05 -0.14 -0.04 1.69 1.70 1bweA17 LYS 65 HD3 0.09 -0.16 -0.30 -0.04 1.68 1.27 1bweA17 LYS 65 HE2 0.05 -0.15 0.00 -0.04 2.99 2.85 1bweA17 LYS 65 HE3 0.09 0.08 0.03 -0.04 2.99 3.14 1bweA17 SER 66 H 0.15 0.32 -0.36 -0.55 8.46 8.02 1bweA17 SER 66 HA 0.04 0.04 0.41 -0.75 4.49 4.23 1bweA17 SER 66 HB2 -0.08 0.00 0.06 -0.04 3.95 3.89 1bweA17 SER 66 HB3 -0.04 -0.01 0.08 -0.04 3.93 3.93 1bweA17 TYR 67 H 0.26 0.51 -0.31 -0.55 8.29 8.20 1bweA17 TYR 67 HA 0.13 0.02 0.49 -0.75 4.56 4.44 1bweA17 TYR 67 HB2 0.05 0.22 0.13 -0.04 3.06 3.41 1bweA17 TYR 67 HB3 0.00 -0.09 0.04 -0.04 2.98 2.89 1bweA17 TYR 67 HD2 0.01 0.03 0.09 -0.04 7.15 7.24 1bweA17 TYR 67 HE2 -0.24 0.03 -0.01 -0.04 6.85 6.59 1bweA17 ILE 68 H 0.22 0.39 -0.19 -0.55 8.25 8.11 1bweA17 ILE 68 HA 0.18 -0.00 0.47 -0.75 4.18 4.07 1bweA17 ILE 68 HB 0.15 0.18 0.24 -0.04 1.89 2.41 1bweA17 ILE 68 HG12 0.15 0.21 0.09 -0.04 1.49 1.90 1bweA17 ILE 68 HG13 0.15 -0.08 0.05 -0.04 1.21 1.29 1bweA17 ILE 68 HG23 0.11 -0.00 -0.08 -0.04 0.93 0.92 1bweA17 ILE 68 HD13 0.21 -0.02 -0.07 -0.04 0.88 0.97 1bweA17 GLN 69 H 0.12 0.49 -0.13 -0.55 8.47 8.40 1bweA17 GLN 69 HA 0.08 0.03 0.46 -0.75 4.36 4.18 1bweA17 GLN 69 HB2 0.06 0.03 0.13 -0.04 2.15 2.33 1bweA17 GLN 69 HB3 0.04 0.11 0.15 -0.04 2.02 2.28 1bweA17 GLN 69 HG2 0.04 -0.01 0.04 -0.04 2.40 2.44 1bweA17 GLN 69 HG3 0.02 -0.01 0.02 -0.04 2.39 2.39 1bweA17 GLN 69 HE21 -0.00 0.02 -0.10 -0.04 6.97 6.85 1bweA17 GLN 69 HE22 -0.01 -0.00 -0.09 -0.04 7.69 7.54 1bweA17 LYS 70 H 0.12 0.57 -0.03 -0.55 8.42 8.52 1bweA17 LYS 70 HA 0.03 0.01 0.32 -0.75 4.32 3.93 1bweA17 LYS 70 HB2 0.06 0.05 0.12 -0.04 1.87 2.05 1bweA17 LYS 70 HB3 0.34 0.03 0.15 -0.04 1.79 2.27 1bweA17 LYS 70 HG2 0.22 -0.02 -0.02 -0.04 1.46 1.60 1bweA17 LYS 70 HG3 0.27 -0.01 -0.12 -0.04 1.46 1.56 1bweA17 LYS 70 HD2 -0.11 0.00 0.03 -0.04 1.69 1.57 1bweA17 LYS 70 HD3 -0.11 -0.01 -0.00 -0.04 1.68 1.53 1bweA17 LYS 70 HE2 -0.44 0.02 -0.02 -0.04 2.99 2.51 1bweA17 LYS 70 HE3 -0.75 -0.01 -0.01 -0.04 2.99 2.18 1bweA17 ASN 71 H 0.32 0.71 -0.12 -0.55 8.53 8.89 1bweA17 ASN 71 HA 0.55 -0.03 0.52 -0.75 4.76 5.05 1bweA17 ASN 71 HB2 0.24 0.13 0.27 -0.04 2.88 3.47 1bweA17 ASN 71 HB3 0.27 0.07 0.15 -0.04 2.79 3.24 1bweA17 ASN 71 HD21 0.31 0.55 0.13 -0.04 7.03 7.98 1bweA17 ASN 71 HD22 -0.21 -0.16 0.07 -0.04 7.74 7.40 1bweA17 ARG 72 H 0.18 0.55 -0.09 -0.55 8.46 8.55 1bweA17 ARG 72 HA 0.18 -0.08 0.48 -0.75 4.34 4.17 1bweA17 ARG 72 HB2 0.12 0.11 0.21 -0.04 1.90 2.30 1bweA17 ARG 72 HB3 0.09 0.10 0.24 -0.04 1.80 2.19 1bweA17 ARG 72 HG2 0.07 -0.01 -0.02 -0.04 1.67 1.66 1bweA17 ARG 72 HG3 0.10 -0.04 0.01 -0.04 1.67 1.70 1bweA17 ARG 72 HD2 0.08 -0.01 -0.01 -0.04 3.22 3.23 1bweA17 ARG 72 HD3 0.07 -0.02 -0.01 -0.04 3.22 3.22 1bweA17 ASP 73 H 0.08 0.65 -0.03 -0.55 8.40 8.55 1bweA17 ASP 73 HA -0.01 0.05 0.30 -0.75 4.63 4.22 1bweA17 ASP 73 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.70 1bweA17 ASP 73 HB3 -0.04 0.07 0.17 -0.04 2.70 2.86 1bweA17 PHE 74 H -0.02 0.60 -0.10 -0.55 8.34 8.26 1bweA17 PHE 74 HA -0.44 -0.03 0.33 -0.75 4.62 3.72 1bweA17 PHE 74 HB2 -0.70 0.17 0.16 -0.04 3.15 2.73 1bweA17 PHE 74 HB3 -2.57 -0.03 -0.06 -0.04 3.06 0.36 1bweA17 PHE 74 HD2 -0.54 0.06 -0.09 -0.04 7.28 6.66 1bweA17 PHE 74 HE2 -0.59 -0.03 0.01 -0.04 7.38 6.73 1bweA17 PHE 74 HZ -0.40 -0.05 0.01 -0.04 7.32 6.83 1bweA17 PHE 75 H -0.27 0.26 -0.27 -0.55 8.34 7.50 1bweA17 PHE 75 HA 0.04 0.10 0.55 -0.75 4.62 4.56 1bweA17 PHE 75 HB2 0.06 0.04 0.02 -0.04 3.15 3.23 1bweA17 PHE 75 HB3 -0.02 -0.03 0.12 -0.04 3.06 3.10 1bweA17 PHE 75 HD2 0.04 0.09 -0.02 -0.04 7.28 7.36 1bweA17 PHE 75 HE2 0.09 0.01 -0.15 -0.04 7.38 7.30 1bweA17 PHE 75 HZ -0.09 -0.02 -0.12 -0.04 7.32 7.05 1bweA17 LYS 76 H 0.00 0.56 -0.39 -0.55 8.42 8.04 1bweA17 LYS 76 HA 0.06 0.07 0.78 -0.75 4.32 4.47 1bweA17 LYS 76 HB2 0.04 0.06 0.16 -0.04 1.87 2.10 1bweA17 LYS 76 HB3 0.03 -0.08 0.12 -0.04 1.79 1.82 1bweA17 LYS 76 HG2 0.09 -0.04 -0.02 -0.04 1.46 1.45 1bweA17 LYS 76 HG3 0.07 -0.05 0.01 -0.04 1.46 1.45 1bweA17 LYS 76 HD2 0.14 0.10 -0.28 -0.04 1.69 1.60 1bweA17 LYS 76 HD3 0.20 -0.03 -0.24 -0.04 1.68 1.57 1bweA17 LYS 76 HE2 0.11 -0.04 0.01 -0.04 2.99 3.03 1bweA17 LYS 76 HE3 0.14 -0.05 -0.03 -0.04 2.99 3.01 1bweA17 LYS 77 H 0.02 0.46 -0.16 -0.55 8.42 8.19 1bweA17 LYS 77 HA -0.02 0.10 0.40 -0.75 4.32 4.05 1bweA17 LYS 77 HB2 -0.07 0.20 -0.61 -0.04 1.87 1.35 1bweA17 LYS 77 HB3 -0.05 -0.01 -0.07 -0.04 1.79 1.62 1bweA17 LYS 77 HG2 -0.06 -0.07 0.01 -0.04 1.46 1.31 1bweA17 LYS 77 HG3 -0.05 -0.01 0.08 -0.04 1.46 1.43 1bweA17 LYS 77 HD2 -0.15 0.07 -0.06 -0.04 1.69 1.50 1bweA17 LYS 77 HD3 -0.11 -0.09 -0.02 -0.04 1.68 1.43 1bweA17 LYS 77 HE2 -0.16 -0.08 -0.07 -0.04 2.99 2.63 1bweA17 LYS 77 HE3 -0.09 -0.08 0.00 -0.04 2.99 2.78