============================================================================= 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 -7.526 -2.525 3.718 -99.200 -91.000 HIS 26 0.900 0.978 9.303 -4.752 -99.200 -91.000 TYR 32 0.840 2.245 1.900 -9.209 -99.200 -91.000 TYR 33 0.840 6.262 3.177 -0.113 -99.200 -91.000 TYR 55 0.840 -1.523 -8.370 5.363 -99.200 -91.000 HIS 56 0.900 -7.838 -2.393 7.368 -99.200 -91.000 PHE 59 1.000 -4.265 -8.037 10.545 -99.200 -91.000 TRP 64 1.040 7.792 -6.444 7.229 -99.200 -91.000 TRP6 64 1.020 6.538 -8.236 6.248 -99.200 -91.000 TYR 67 0.840 8.494 -1.901 4.115 -99.200 -91.000 PHE 74 1.000 8.023 7.551 -0.286 -99.200 -91.000 PHE 75 1.000 3.107 9.512 -0.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA16 ALA 1 HA 0.08 -0.19 0.18 -0.75 4.34 3.65 1bweA16 ALA 1 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 1bweA16 TYR 2 H 0.15 0.11 0.12 -0.55 8.29 8.11 1bweA16 TYR 2 HA -0.13 0.16 0.77 -0.75 4.56 4.61 1bweA16 TYR 2 HB2 -0.14 -0.06 0.10 -0.04 3.06 2.91 1bweA16 TYR 2 HB3 -0.19 -0.01 -0.13 -0.04 2.98 2.61 1bweA16 TYR 2 HD2 -0.26 -0.07 -0.29 -0.04 7.15 6.50 1bweA16 TYR 2 HE2 -0.21 0.10 -0.18 -0.04 6.85 6.53 1bweA16 VAL 3 H 0.11 0.83 0.30 -0.55 8.24 8.93 1bweA16 VAL 3 HA -0.01 0.06 0.85 -0.75 4.13 4.28 1bweA16 VAL 3 HB 0.08 0.02 0.00 -0.04 2.12 2.19 1bweA16 VAL 3 HG13 -0.01 0.07 0.05 -0.04 0.97 1.04 1bweA16 VAL 3 HG23 0.09 0.01 -0.28 -0.04 0.95 0.73 1bweA16 ILE 4 H -0.14 0.07 0.18 -0.55 8.25 7.82 1bweA16 ILE 4 HA -0.18 0.03 0.42 -0.75 4.18 3.70 1bweA16 ILE 4 HB -0.24 -0.01 0.02 -0.04 1.89 1.62 1bweA16 ILE 4 HG12 -0.39 0.08 0.11 -0.04 1.49 1.25 1bweA16 ILE 4 HG13 -0.40 -0.04 0.10 -0.04 1.21 0.83 1bweA16 ILE 4 HG23 -0.13 0.05 0.08 -0.04 0.93 0.89 1bweA16 ILE 4 HD13 -0.56 -0.01 -0.29 -0.04 0.88 -0.02 1bweA16 THR 5 H -0.30 0.20 0.14 -0.55 8.28 7.77 1bweA16 THR 5 HA -0.90 0.09 0.54 -0.75 4.39 3.36 1bweA16 THR 5 HB -0.91 -0.09 0.13 -0.04 4.32 3.41 1bweA16 THR 5 HG23 0.07 0.03 -0.13 -0.04 1.22 1.15 1bweA16 GLU 6 H -1.63 0.16 0.12 -0.55 8.60 6.71 1bweA16 GLU 6 HA -0.54 0.03 0.40 -0.75 4.29 3.43 1bweA16 GLU 6 HB2 -1.17 -0.01 0.17 -0.04 2.09 1.04 1bweA16 GLU 6 HB3 -2.04 0.05 0.08 -0.04 1.99 0.04 1bweA16 GLU 6 HG2 -0.02 0.05 -0.05 -0.04 2.34 2.28 1bweA16 GLU 6 HG3 -0.10 -0.01 0.03 -0.04 2.34 2.23 1bweA16 PRO 7 HA -0.06 0.08 0.30 -0.51 4.44 4.25 1bweA16 PRO 7 HB2 -0.04 0.00 -0.03 -0.04 2.28 2.18 1bweA16 PRO 7 HB3 0.03 0.05 0.06 -0.04 2.02 2.11 1bweA16 PRO 7 HG2 0.17 0.09 0.02 -0.04 2.03 2.27 1bweA16 PRO 7 HG3 0.14 0.02 0.04 -0.04 2.03 2.19 1bweA16 PRO 7 HD2 -0.40 0.18 -0.15 -0.04 3.68 3.27 1bweA16 PRO 7 HD3 -0.96 0.03 0.01 -0.04 3.65 2.69 1bweA16 CYS 8 H -0.23 0.64 -0.17 -0.55 8.50 8.19 1bweA16 CYS 8 HA -0.09 -0.00 0.44 -0.75 4.58 4.17 1bweA16 CYS 8 HB2 -0.16 -0.11 0.06 -0.04 2.97 2.73 1bweA16 CYS 8 HB3 -0.22 0.09 -0.07 -0.04 2.97 2.73 1bweA16 ILE 9 H -0.14 0.54 -0.32 -0.55 8.25 7.79 1bweA16 ILE 9 HA -0.02 -0.02 0.23 -0.75 4.18 3.62 1bweA16 ILE 9 HB -0.04 0.13 0.18 -0.04 1.89 2.13 1bweA16 ILE 9 HG12 0.07 -0.03 -0.05 -0.04 1.49 1.44 1bweA16 ILE 9 HG13 -0.02 -0.05 -0.18 -0.04 1.21 0.92 1bweA16 ILE 9 HG23 0.03 -0.03 -0.03 -0.04 0.93 0.86 1bweA16 ILE 9 HD13 -0.21 -0.01 -0.14 -0.04 0.88 0.49 1bweA16 GLY 10 H -0.01 0.57 0.33 -0.55 8.43 8.77 1bweA16 GLY 10 HA2 0.00 0.09 0.64 -0.51 4.01 4.23 1bweA16 GLY 10 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1bweA16 THR 11 H 0.00 0.08 -0.16 -0.55 8.28 7.66 1bweA16 THR 11 HA 0.00 -0.03 0.20 -0.75 4.39 3.81 1bweA16 THR 11 HB 0.01 -0.00 0.01 -0.04 4.32 4.29 1bweA16 THR 11 HG23 0.01 0.04 -0.18 -0.04 1.22 1.05 1bweA16 LYS 12 H 0.01 0.08 0.12 -0.55 8.42 8.08 1bweA16 LYS 12 HA 0.01 0.12 0.50 -0.75 4.32 4.19 1bweA16 LYS 12 HB2 0.00 -0.04 0.19 -0.04 1.87 1.98 1bweA16 LYS 12 HB3 0.03 -0.04 0.23 -0.04 1.79 1.96 1bweA16 LYS 12 HG2 0.12 0.09 -0.04 -0.04 1.46 1.59 1bweA16 LYS 12 HG3 0.01 0.08 0.11 -0.04 1.46 1.61 1bweA16 LYS 12 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 1bweA16 LYS 12 HD3 0.05 -0.04 0.01 -0.04 1.68 1.66 1bweA16 LYS 12 HE2 -0.00 -0.06 0.07 -0.04 2.99 2.96 1bweA16 LYS 12 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 1bweA16 CYS 13 H 0.10 0.09 0.31 -0.55 8.50 8.45 1bweA16 CYS 13 HA 0.04 0.15 0.52 -0.75 4.58 4.54 1bweA16 CYS 13 HB2 0.05 0.18 0.11 -0.04 2.97 3.27 1bweA16 CYS 13 HB3 0.16 -0.15 0.06 -0.04 2.97 3.00 1bweA16 ALA 14 H -0.00 0.38 0.15 -0.55 8.40 8.38 1bweA16 ALA 14 HA -0.15 -0.01 0.30 -0.75 4.34 3.73 1bweA16 ALA 14 HB3 -0.04 0.05 0.04 -0.04 1.41 1.42 1bweA16 SER 15 H -0.18 0.06 -0.09 -0.55 8.46 7.70 1bweA16 SER 15 HA -0.09 0.11 0.34 -0.75 4.49 4.09 1bweA16 SER 15 HB2 -0.07 -0.11 -0.05 -0.04 3.95 3.67 1bweA16 SER 15 HB3 -0.08 0.09 -0.04 -0.04 3.93 3.86 1bweA16 CYS 16 H -0.12 0.21 -0.07 -0.55 8.50 7.96 1bweA16 CYS 16 HA -0.14 0.09 0.48 -0.75 4.58 4.26 1bweA16 CYS 16 HB2 -0.12 0.02 0.15 -0.04 2.97 2.97 1bweA16 CYS 16 HB3 -0.12 0.05 0.05 -0.04 2.97 2.91 1bweA16 VAL 17 H -0.21 0.33 -0.75 -0.55 8.24 7.06 1bweA16 VAL 17 HA -0.35 0.25 0.85 -0.75 4.13 4.12 1bweA16 VAL 17 HB -0.30 -0.10 0.11 -0.04 2.12 1.79 1bweA16 VAL 17 HG13 -0.28 0.05 -0.06 -0.04 0.97 0.63 1bweA16 VAL 17 HG23 -1.15 -0.01 -0.20 -0.04 0.95 -0.45 1bweA16 GLU 18 H -0.16 0.09 0.07 -0.55 8.60 8.06 1bweA16 GLU 18 HA -0.10 0.15 0.21 -0.75 4.29 3.80 1bweA16 GLU 18 HB2 -0.07 0.07 0.18 -0.04 2.09 2.23 1bweA16 GLU 18 HB3 -0.09 0.00 0.09 -0.04 1.99 1.95 1bweA16 GLU 18 HG2 -0.09 0.05 0.02 -0.04 2.34 2.28 1bweA16 GLU 18 HG3 -0.07 0.05 0.07 -0.04 2.34 2.35 1bweA16 VAL 19 H -0.11 0.41 -0.34 -0.55 8.24 7.64 1bweA16 VAL 19 HA -0.07 0.21 0.81 -0.75 4.13 4.32 1bweA16 VAL 19 HB -0.09 0.07 -0.26 -0.04 2.12 1.80 1bweA16 VAL 19 HG13 -0.12 -0.04 -0.16 -0.04 0.97 0.61 1bweA16 VAL 19 HG23 -0.08 -0.01 -0.03 -0.04 0.95 0.79 1bweA16 CYS 20 H -0.11 0.14 0.07 -0.55 8.50 8.06 1bweA16 CYS 20 HA -0.08 0.04 0.19 -0.75 4.58 3.97 1bweA16 CYS 20 HB2 -0.11 -0.03 0.07 -0.04 2.97 2.86 1bweA16 CYS 20 HB3 -0.10 0.07 0.18 -0.04 2.97 3.08 1bweA16 PRO 21 HA -0.04 0.11 0.38 -0.51 4.44 4.38 1bweA16 PRO 21 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 1bweA16 PRO 21 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1bweA16 PRO 21 HG2 -0.02 -0.02 0.04 -0.04 2.03 1.99 1bweA16 PRO 21 HG3 -0.03 0.09 0.08 -0.04 2.03 2.12 1bweA16 PRO 21 HD2 -0.05 0.01 0.15 -0.04 3.68 3.75 1bweA16 PRO 21 HD3 -0.05 0.22 0.18 -0.04 3.65 3.95 1bweA16 VAL 22 H -0.05 0.04 -0.49 -0.55 8.24 7.20 1bweA16 VAL 22 HA -0.03 0.20 0.70 -0.75 4.13 4.24 1bweA16 VAL 22 HB -0.02 0.02 0.09 -0.04 2.12 2.18 1bweA16 VAL 22 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1bweA16 VAL 22 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 1bweA16 ASP 23 H -0.06 0.37 -0.23 -0.55 8.40 7.93 1bweA16 ASP 23 HA -0.10 0.08 0.33 -0.75 4.63 4.18 1bweA16 ASP 23 HB2 -0.05 0.05 -0.05 -0.04 2.71 2.62 1bweA16 ASP 23 HB3 -0.05 0.14 -0.10 -0.04 2.70 2.65 1bweA16 CYS 24 H -0.23 0.15 0.16 -0.55 8.50 8.03 1bweA16 CYS 24 HA -0.38 0.04 0.40 -0.75 4.58 3.88 1bweA16 CYS 24 HB2 -0.14 -0.09 0.16 -0.04 2.97 2.86 1bweA16 CYS 24 HB3 -0.11 0.22 -0.28 -0.04 2.97 2.77 1bweA16 ILE 25 H -0.30 0.38 -0.62 -0.55 8.25 7.16 1bweA16 ILE 25 HA -0.13 0.18 0.67 -0.75 4.18 4.15 1bweA16 ILE 25 HB -0.02 -0.05 0.04 -0.04 1.89 1.82 1bweA16 ILE 25 HG12 -0.16 0.09 0.17 -0.04 1.49 1.55 1bweA16 ILE 25 HG13 -0.15 0.17 0.13 -0.04 1.21 1.31 1bweA16 ILE 25 HG23 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1bweA16 ILE 25 HD13 -0.16 -0.04 0.07 -0.04 0.88 0.71 1bweA16 HIS 26 H -0.01 0.83 0.33 -0.55 8.41 9.02 1bweA16 HIS 26 HA 0.04 0.14 0.64 -0.75 4.63 4.70 1bweA16 HIS 26 HB2 0.07 0.04 0.08 -0.04 3.26 3.41 1bweA16 HIS 26 HB3 0.05 0.04 -0.18 -0.04 3.20 3.07 1bweA16 HIS 26 HD2 -1.34 0.08 0.02 -0.04 6.97 5.69 1bweA16 HIS 26 HE1 -0.11 -0.01 -0.06 -0.04 7.75 7.53 1bweA16 GLU 27 H 0.03 0.21 0.00 -0.55 8.60 8.29 1bweA16 GLU 27 HA -0.31 0.16 0.37 -0.75 4.29 3.75 1bweA16 GLU 27 HB2 -0.09 0.00 0.12 -0.04 2.09 2.08 1bweA16 GLU 27 HB3 -0.18 0.16 -0.10 -0.04 1.99 1.83 1bweA16 GLU 27 HG2 -0.87 -0.03 -0.37 -0.04 2.34 1.03 1bweA16 GLU 27 HG3 -0.47 -0.06 -0.13 -0.04 2.34 1.64 1bweA16 GLY 28 H -0.18 0.55 0.15 -0.55 8.43 8.40 1bweA16 GLY 28 HA2 -0.44 0.09 0.47 -0.51 4.01 3.63 1bweA16 GLY 28 HA3 -1.30 -0.02 0.28 -0.51 4.01 2.46 1bweA16 GLU 29 H -0.19 0.11 -0.16 -0.55 8.60 7.81 1bweA16 GLU 29 HA -0.02 0.24 0.70 -0.75 4.29 4.46 1bweA16 GLU 29 HB2 0.04 -0.07 0.13 -0.04 2.09 2.14 1bweA16 GLU 29 HB3 0.03 0.01 0.14 -0.04 1.99 2.12 1bweA16 GLU 29 HG2 0.04 0.09 -0.06 -0.04 2.34 2.38 1bweA16 GLU 29 HG3 -0.20 -0.03 -0.26 -0.04 2.34 1.81 1bweA16 ASP 30 H -0.02 0.10 0.09 -0.55 8.40 8.02 1bweA16 ASP 30 HA -0.07 0.24 0.69 -0.75 4.63 4.74 1bweA16 ASP 30 HB2 -0.01 0.03 0.00 -0.04 2.71 2.69 1bweA16 ASP 30 HB3 -0.01 -0.03 -0.06 -0.04 2.70 2.55 1bweA16 GLN 31 H -0.07 0.01 -0.08 -0.55 8.47 7.78 1bweA16 GLN 31 HA -0.17 0.16 0.64 -0.75 4.36 4.23 1bweA16 GLN 31 HB2 0.01 0.04 -0.06 -0.04 2.15 2.09 1bweA16 GLN 31 HB3 -0.01 0.23 -0.17 -0.04 2.02 2.03 1bweA16 GLN 31 HG2 0.03 0.03 -0.14 -0.04 2.40 2.27 1bweA16 GLN 31 HG3 0.04 -0.23 -0.00 -0.04 2.39 2.16 1bweA16 GLN 31 HE21 0.26 -0.01 -0.12 -0.04 6.97 7.06 1bweA16 GLN 31 HE22 0.12 0.03 -0.22 -0.04 7.69 7.58 1bweA16 TYR 32 H 0.08 0.12 0.01 -0.55 8.29 7.95 1bweA16 TYR 32 HA 0.04 0.18 0.07 -0.75 4.56 4.09 1bweA16 TYR 32 HB2 -0.04 -0.07 -0.00 -0.04 3.06 2.90 1bweA16 TYR 32 HB3 -0.05 0.05 -0.21 -0.04 2.98 2.73 1bweA16 TYR 32 HD2 -0.04 0.01 -0.33 -0.04 7.15 6.75 1bweA16 TYR 32 HE2 -0.02 0.18 -0.08 -0.04 6.85 6.89 1bweA16 TYR 33 H 0.17 0.74 0.41 -0.55 8.29 9.05 1bweA16 TYR 33 HA 0.01 0.02 0.67 -0.75 4.56 4.50 1bweA16 TYR 33 HB2 -0.13 0.04 0.32 -0.04 3.06 3.25 1bweA16 TYR 33 HB3 0.10 0.06 0.05 -0.04 2.98 3.15 1bweA16 TYR 33 HD2 -0.04 0.04 -0.11 -0.04 7.15 7.00 1bweA16 TYR 33 HE2 0.23 -0.03 -0.17 -0.04 6.85 6.84 1bweA16 ILE 34 H -0.05 0.08 0.23 -0.55 8.25 7.96 1bweA16 ILE 34 HA -0.04 0.22 0.66 -0.75 4.18 4.26 1bweA16 ILE 34 HB -0.03 -0.12 0.23 -0.04 1.89 1.94 1bweA16 ILE 34 HG12 -0.07 0.04 -0.07 -0.04 1.49 1.35 1bweA16 ILE 34 HG13 -0.05 -0.03 -0.11 -0.04 1.21 0.97 1bweA16 ILE 34 HG23 -0.00 0.00 -0.21 -0.04 0.93 0.68 1bweA16 ILE 34 HD13 -0.09 -0.03 -0.11 -0.04 0.88 0.61 1bweA16 ASP 35 H -0.10 0.44 0.26 -0.55 8.40 8.46 1bweA16 ASP 35 HA 0.34 0.28 0.69 -0.75 4.63 5.18 1bweA16 ASP 35 HB2 -0.36 0.10 0.21 -0.04 2.71 2.63 1bweA16 ASP 35 HB3 -0.03 -0.15 0.23 -0.04 2.70 2.71 1bweA16 PRO 36 HA 0.08 0.04 0.33 -0.51 4.44 4.38 1bweA16 PRO 36 HB2 0.10 0.07 -0.05 -0.04 2.28 2.35 1bweA16 PRO 36 HB3 0.10 0.00 -0.00 -0.04 2.02 2.08 1bweA16 PRO 36 HG2 0.14 0.01 0.04 -0.04 2.03 2.18 1bweA16 PRO 36 HG3 0.14 0.07 0.04 -0.04 2.03 2.24 1bweA16 PRO 36 HD2 0.27 0.21 0.02 -0.04 3.68 4.13 1bweA16 PRO 36 HD3 0.17 0.26 0.20 -0.04 3.65 4.25 1bweA16 ASP 37 H 0.13 0.09 -0.27 -0.55 8.40 7.80 1bweA16 ASP 37 HA 0.07 0.15 0.40 -0.75 4.63 4.50 1bweA16 ASP 37 HB2 0.11 0.01 0.02 -0.04 2.71 2.82 1bweA16 ASP 37 HB3 0.08 0.03 0.07 -0.04 2.70 2.84 1bweA16 VAL 38 H 0.06 0.00 -0.34 -0.55 8.24 7.41 1bweA16 VAL 38 HA 0.03 0.15 0.77 -0.75 4.13 4.33 1bweA16 VAL 38 HB -0.02 -0.02 0.11 -0.04 2.12 2.14 1bweA16 VAL 38 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.88 1bweA16 VAL 38 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 1bweA16 CYS 39 H 0.03 0.41 -0.04 -0.55 8.50 8.36 1bweA16 CYS 39 HA 0.01 -0.04 0.44 -0.75 4.58 4.23 1bweA16 CYS 39 HB2 0.01 0.04 0.08 -0.04 2.97 3.06 1bweA16 CYS 39 HB3 0.05 0.13 0.17 -0.04 2.97 3.28 1bweA16 ILE 40 H 0.03 0.01 0.11 -0.55 8.25 7.85 1bweA16 ILE 40 HA 0.04 0.28 0.73 -0.75 4.18 4.48 1bweA16 ILE 40 HB 0.03 0.01 0.16 -0.04 1.89 2.04 1bweA16 ILE 40 HG12 0.01 0.00 0.05 -0.04 1.49 1.51 1bweA16 ILE 40 HG13 0.03 -0.12 -0.02 -0.04 1.21 1.06 1bweA16 ILE 40 HG23 0.02 0.08 -0.13 -0.04 0.93 0.86 1bweA16 ILE 40 HD13 0.01 0.01 0.00 -0.04 0.88 0.86 1bweA16 ASP 41 H 0.09 0.13 -0.16 -0.55 8.40 7.91 1bweA16 ASP 41 HA 0.19 -0.05 0.26 -0.75 4.63 4.29 1bweA16 ASP 41 HB2 0.07 0.10 -0.13 -0.04 2.71 2.71 1bweA16 ASP 41 HB3 0.13 -0.03 0.14 -0.04 2.70 2.91 1bweA16 CYS 42 H 0.10 -0.11 -0.29 -0.55 8.50 7.65 1bweA16 CYS 42 HA 0.07 0.19 0.46 -0.75 4.58 4.54 1bweA16 CYS 42 HB2 0.01 0.04 0.05 -0.04 2.97 3.02 1bweA16 CYS 42 HB3 0.02 0.01 -0.01 -0.04 2.97 2.95 1bweA16 GLY 43 H 0.03 0.17 0.09 -0.55 8.43 8.17 1bweA16 GLY 43 HA2 0.00 0.11 0.52 -0.51 4.01 4.13 1bweA16 GLY 43 HA3 0.01 0.04 0.40 -0.51 4.01 3.95 1bweA16 ALA 44 H -0.16 0.62 -0.13 -0.55 8.40 8.19 1bweA16 ALA 44 HA -0.13 0.09 0.28 -0.75 4.34 3.83 1bweA16 ALA 44 HB3 -0.08 0.04 -0.08 -0.04 1.41 1.24 1bweA16 CYS 45 H -0.14 0.24 -0.05 -0.55 8.50 8.00 1bweA16 CYS 45 HA -0.15 0.04 0.28 -0.75 4.58 3.99 1bweA16 CYS 45 HB2 -0.16 0.00 0.05 -0.04 2.97 2.83 1bweA16 CYS 45 HB3 -0.15 0.01 -0.08 -0.04 2.97 2.71 1bweA16 GLU 46 H -0.43 0.67 -0.15 -0.55 8.60 8.14 1bweA16 GLU 46 HA -0.35 0.01 0.28 -0.75 4.29 3.48 1bweA16 GLU 46 HB2 -1.14 0.03 0.01 -0.04 2.09 0.95 1bweA16 GLU 46 HB3 -0.63 -0.04 0.03 -0.04 1.99 1.31 1bweA16 GLU 46 HG2 -0.30 0.01 -0.12 -0.04 2.34 1.89 1bweA16 GLU 46 HG3 -0.35 0.07 -0.12 -0.04 2.34 1.90 1bweA16 ALA 47 H -0.23 0.13 -0.22 -0.55 8.40 7.53 1bweA16 ALA 47 HA -0.11 0.14 0.24 -0.75 4.34 3.85 1bweA16 ALA 47 HB3 -0.09 0.01 -0.06 -0.04 1.41 1.23 1bweA16 VAL 48 H -0.15 0.03 -1.00 -0.55 8.24 6.57 1bweA16 VAL 48 HA -0.08 0.13 0.48 -0.75 4.13 3.91 1bweA16 VAL 48 HB -0.13 -0.02 -0.02 -0.04 2.12 1.91 1bweA16 VAL 48 HG13 -0.10 0.00 -0.24 -0.04 0.97 0.60 1bweA16 VAL 48 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.71 1bweA16 CYS 49 H -0.14 0.50 -0.04 -0.55 8.50 8.28 1bweA16 CYS 49 HA -0.09 0.04 0.53 -0.75 4.58 4.32 1bweA16 CYS 49 HB2 -0.14 0.05 0.16 -0.04 2.97 2.99 1bweA16 CYS 49 HB3 -0.14 -0.05 0.27 -0.04 2.97 3.00 1bweA16 PRO 50 HA -0.04 0.16 0.19 -0.51 4.44 4.24 1bweA16 PRO 50 HB2 -0.02 0.02 0.09 -0.04 2.28 2.32 1bweA16 PRO 50 HB3 -0.03 0.05 0.14 -0.04 2.02 2.14 1bweA16 PRO 50 HG2 -0.03 0.01 0.04 -0.04 2.03 2.01 1bweA16 PRO 50 HG3 -0.03 0.05 0.13 -0.04 2.03 2.13 1bweA16 PRO 50 HD2 -0.05 -0.03 0.24 -0.04 3.68 3.80 1bweA16 PRO 50 HD3 -0.06 0.30 0.37 -0.04 3.65 4.23 1bweA16 VAL 51 H -0.06 -0.11 -0.79 -0.55 8.24 6.74 1bweA16 VAL 51 HA -0.01 0.20 0.72 -0.75 4.13 4.28 1bweA16 VAL 51 HB -0.01 0.06 -0.02 -0.04 2.12 2.12 1bweA16 VAL 51 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1bweA16 VAL 51 HG23 -0.05 -0.04 -0.29 -0.04 0.95 0.53 1bweA16 SER 52 H -0.09 0.43 -0.09 -0.55 8.46 8.17 1bweA16 SER 52 HA -0.19 0.05 0.36 -0.75 4.49 3.96 1bweA16 SER 52 HB2 -0.02 0.13 0.06 -0.04 3.95 4.09 1bweA16 SER 52 HB3 -0.12 -0.02 0.11 -0.04 3.93 3.85 1bweA16 ALA 53 H -0.16 -0.00 -0.09 -0.55 8.40 7.61 1bweA16 ALA 53 HA -0.04 0.19 0.54 -0.75 4.34 4.28 1bweA16 ALA 53 HB3 -0.13 0.00 0.01 -0.04 1.41 1.25 1bweA16 ILE 54 H -0.33 -0.02 -0.17 -0.55 8.25 7.19 1bweA16 ILE 54 HA -0.20 0.24 0.55 -0.75 4.18 4.02 1bweA16 ILE 54 HB -0.32 -0.02 0.04 -0.04 1.89 1.55 1bweA16 ILE 54 HG12 -0.17 0.00 -0.16 -0.04 1.49 1.12 1bweA16 ILE 54 HG13 -0.20 -0.11 -0.02 -0.04 1.21 0.84 1bweA16 ILE 54 HG23 -0.19 0.00 -0.31 -0.04 0.93 0.39 1bweA16 ILE 54 HD13 -0.18 0.03 -0.22 -0.04 0.88 0.47 1bweA16 TYR 55 H 0.02 0.63 0.28 -0.55 8.29 8.68 1bweA16 TYR 55 HA 0.10 0.12 0.60 -0.75 4.56 4.63 1bweA16 TYR 55 HB2 0.21 0.03 -0.05 -0.04 3.06 3.21 1bweA16 TYR 55 HB3 0.26 -0.06 0.01 -0.04 2.98 3.15 1bweA16 TYR 55 HD2 0.03 -0.05 -0.06 -0.04 7.15 7.03 1bweA16 TYR 55 HE2 0.11 -0.05 -0.03 -0.04 6.85 6.83 1bweA16 HIS 56 H 0.24 0.14 0.14 -0.55 8.41 8.38 1bweA16 HIS 56 HA -0.09 0.25 0.80 -0.75 4.63 4.83 1bweA16 HIS 56 HB2 0.01 -0.06 0.15 -0.04 3.26 3.32 1bweA16 HIS 56 HB3 -0.07 0.05 0.14 -0.04 3.20 3.28 1bweA16 HIS 56 HD2 -0.32 -0.03 0.04 -0.04 6.97 6.62 1bweA16 HIS 56 HE1 -0.48 0.09 -0.04 -0.04 7.75 7.28 1bweA16 GLU 57 H 0.13 0.85 0.36 -0.55 8.60 9.39 1bweA16 GLU 57 HA 0.16 0.05 0.33 -0.75 4.29 4.08 1bweA16 GLU 57 HB2 0.11 -0.03 0.04 -0.04 2.09 2.18 1bweA16 GLU 57 HB3 0.11 0.05 0.05 -0.04 1.99 2.16 1bweA16 GLU 57 HG2 0.10 -0.04 0.18 -0.04 2.34 2.55 1bweA16 GLU 57 HG3 0.09 -0.00 -0.10 -0.04 2.34 2.29 1bweA16 ASP 58 H 0.14 0.11 -0.19 -0.55 8.40 7.92 1bweA16 ASP 58 HA 0.08 0.09 0.46 -0.75 4.63 4.51 1bweA16 ASP 58 HB2 0.05 0.02 0.04 -0.04 2.71 2.77 1bweA16 ASP 58 HB3 0.06 0.01 0.07 -0.04 2.70 2.80 1bweA16 PHE 59 H 0.30 0.18 -0.55 -0.55 8.34 7.72 1bweA16 PHE 59 HA 0.03 0.05 0.22 -0.75 4.62 4.16 1bweA16 PHE 59 HB2 0.10 -0.10 0.06 -0.04 3.15 3.18 1bweA16 PHE 59 HB3 0.21 0.02 0.08 -0.04 3.06 3.32 1bweA16 PHE 59 HD2 -0.07 0.01 -0.12 -0.04 7.28 7.06 1bweA16 PHE 59 HE2 -0.11 0.01 -0.02 -0.04 7.38 7.22 1bweA16 PHE 59 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27 1bweA16 VAL 60 H 0.31 0.41 -0.15 -0.55 8.24 8.26 1bweA16 VAL 60 HA 0.29 0.00 0.35 -0.75 4.13 4.01 1bweA16 VAL 60 HB 0.23 0.15 0.00 -0.04 2.12 2.46 1bweA16 VAL 60 HG13 0.35 -0.01 -0.31 -0.04 0.97 0.96 1bweA16 VAL 60 HG23 0.34 0.03 -0.12 -0.04 0.95 1.16 1bweA16 PRO 61 HA -0.06 0.14 0.44 -0.51 4.44 4.45 1bweA16 PRO 61 HB2 -0.23 -0.16 0.08 -0.04 2.28 1.93 1bweA16 PRO 61 HB3 -0.18 0.04 0.14 -0.04 2.02 1.97 1bweA16 PRO 61 HG2 -0.28 0.02 0.10 -0.04 2.03 1.82 1bweA16 PRO 61 HG3 -0.17 0.12 0.13 -0.04 2.03 2.08 1bweA16 PRO 61 HD2 0.31 0.01 0.20 -0.04 3.68 4.15 1bweA16 PRO 61 HD3 0.04 0.24 0.22 -0.04 3.65 4.11 1bweA16 GLU 62 H -0.03 0.22 0.20 -0.55 8.60 8.44 1bweA16 GLU 62 HA 0.05 0.13 0.40 -0.75 4.29 4.11 1bweA16 GLU 62 HB2 -0.03 -0.05 0.19 -0.04 2.09 2.16 1bweA16 GLU 62 HB3 -0.00 0.04 0.03 -0.04 1.99 2.02 1bweA16 GLU 62 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 1bweA16 GLU 62 HG3 0.01 0.03 0.09 -0.04 2.34 2.42 1bweA16 GLU 63 H -0.05 0.09 -0.21 -0.55 8.60 7.88 1bweA16 GLU 63 HA 0.03 0.08 0.42 -0.75 4.29 4.06 1bweA16 GLU 63 HB2 -0.34 -0.01 0.03 -0.04 2.09 1.73 1bweA16 GLU 63 HB3 -0.09 0.04 0.03 -0.04 1.99 1.93 1bweA16 GLU 63 HG2 -0.15 0.05 0.04 -0.04 2.34 2.24 1bweA16 GLU 63 HG3 -0.07 0.02 0.06 -0.04 2.34 2.30 1bweA16 TRP 64 H 0.20 0.39 -0.31 -0.55 7.97 7.70 1bweA16 TRP 64 HA 0.27 0.05 0.67 -0.75 4.62 4.86 1bweA16 TRP 64 HB2 0.12 0.15 0.08 -0.04 3.23 3.54 1bweA16 TRP 64 HB3 0.20 -0.05 0.14 -0.04 3.23 3.49 1bweA16 TRP 64 HD1 0.24 0.08 -0.18 -0.04 7.22 7.32 1bweA16 TRP 64 HE1 0.15 0.03 -0.01 -0.04 10.20 10.33 1bweA16 TRP 64 HE3 0.08 0.06 0.03 -0.04 7.59 7.72 1bweA16 TRP 64 HZ2 0.06 0.03 -0.00 -0.04 7.44 7.48 1bweA16 TRP 64 HZ3 0.09 0.08 0.00 -0.04 7.13 7.26 1bweA16 TRP 64 HH2 0.05 0.04 -0.00 -0.04 7.19 7.24 1bweA16 LYS 65 H 0.21 0.35 -0.17 -0.55 8.42 8.26 1bweA16 LYS 65 HA 0.20 0.05 0.47 -0.75 4.32 4.28 1bweA16 LYS 65 HB2 0.10 0.15 0.16 -0.04 1.87 2.24 1bweA16 LYS 65 HB3 0.10 -0.06 0.05 -0.04 1.79 1.84 1bweA16 LYS 65 HG2 0.13 0.08 -0.01 -0.04 1.46 1.61 1bweA16 LYS 65 HG3 0.11 0.12 -0.44 -0.04 1.46 1.21 1bweA16 LYS 65 HD2 0.05 -0.13 0.01 -0.04 1.69 1.58 1bweA16 LYS 65 HD3 0.07 -0.08 0.00 -0.04 1.68 1.63 1bweA16 LYS 65 HE2 0.04 -0.13 0.04 -0.04 2.99 2.90 1bweA16 LYS 65 HE3 0.08 0.14 0.07 -0.04 2.99 3.25 1bweA16 SER 66 H 0.17 0.27 -0.54 -0.55 8.46 7.81 1bweA16 SER 66 HA 0.05 0.04 0.45 -0.75 4.49 4.29 1bweA16 SER 66 HB2 -0.06 -0.02 0.03 -0.04 3.95 3.86 1bweA16 SER 66 HB3 0.04 0.07 0.13 -0.04 3.93 4.12 1bweA16 TYR 67 H 0.26 0.43 -0.18 -0.55 8.29 8.25 1bweA16 TYR 67 HA 0.11 0.00 0.45 -0.75 4.56 4.37 1bweA16 TYR 67 HB2 0.02 0.24 0.17 -0.04 3.06 3.45 1bweA16 TYR 67 HB3 -0.07 -0.00 0.03 -0.04 2.98 2.90 1bweA16 TYR 67 HD2 0.02 0.06 0.11 -0.04 7.15 7.29 1bweA16 TYR 67 HE2 -0.15 0.03 0.03 -0.04 6.85 6.72 1bweA16 ILE 68 H 0.21 0.26 -0.27 -0.55 8.25 7.90 1bweA16 ILE 68 HA 0.14 0.02 0.53 -0.75 4.18 4.12 1bweA16 ILE 68 HB 0.14 0.13 0.25 -0.04 1.89 2.37 1bweA16 ILE 68 HG12 0.16 0.21 0.10 -0.04 1.49 1.92 1bweA16 ILE 68 HG13 0.13 -0.08 0.06 -0.04 1.21 1.28 1bweA16 ILE 68 HG23 0.11 -0.00 -0.07 -0.04 0.93 0.92 1bweA16 ILE 68 HD13 0.17 0.03 -0.09 -0.04 0.88 0.94 1bweA16 GLN 69 H 0.12 0.65 -0.03 -0.55 8.47 8.66 1bweA16 GLN 69 HA 0.08 0.01 0.46 -0.75 4.36 4.16 1bweA16 GLN 69 HB2 0.06 0.02 0.13 -0.04 2.15 2.31 1bweA16 GLN 69 HB3 0.05 0.14 0.18 -0.04 2.02 2.35 1bweA16 GLN 69 HG2 0.03 -0.00 0.01 -0.04 2.40 2.39 1bweA16 GLN 69 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.25 1bweA16 GLN 69 HE21 0.04 -0.10 0.19 -0.04 6.97 7.06 1bweA16 GLN 69 HE22 0.04 0.02 0.05 -0.04 7.69 7.76 1bweA16 LYS 70 H 0.12 0.56 -0.18 -0.55 8.42 8.36 1bweA16 LYS 70 HA 0.05 0.02 0.47 -0.75 4.32 4.10 1bweA16 LYS 70 HB2 0.07 0.06 0.09 -0.04 1.87 2.05 1bweA16 LYS 70 HB3 0.34 0.06 0.15 -0.04 1.79 2.31 1bweA16 LYS 70 HG2 0.24 -0.03 -0.04 -0.04 1.46 1.59 1bweA16 LYS 70 HG3 0.35 -0.01 -0.16 -0.04 1.46 1.60 1bweA16 LYS 70 HD2 -0.11 -0.01 0.04 -0.04 1.69 1.57 1bweA16 LYS 70 HD3 -0.11 -0.00 -0.01 -0.04 1.68 1.52 1bweA16 LYS 70 HE2 -0.45 0.02 -0.00 -0.04 2.99 2.51 1bweA16 LYS 70 HE3 -0.72 0.02 -0.02 -0.04 2.99 2.23 1bweA16 ASN 71 H 0.29 0.77 0.00 -0.55 8.53 9.05 1bweA16 ASN 71 HA 0.59 -0.04 0.48 -0.75 4.76 5.05 1bweA16 ASN 71 HB2 0.16 0.09 0.29 -0.04 2.88 3.39 1bweA16 ASN 71 HB3 0.23 0.11 0.15 -0.04 2.79 3.23 1bweA16 ASN 71 HD21 0.04 0.55 0.09 -0.04 7.03 7.67 1bweA16 ASN 71 HD22 -0.71 -0.13 0.01 -0.04 7.74 6.87 1bweA16 ARG 72 H 0.18 0.61 -0.16 -0.55 8.46 8.53 1bweA16 ARG 72 HA 0.19 -0.07 0.46 -0.75 4.34 4.16 1bweA16 ARG 72 HB2 0.12 0.10 0.16 -0.04 1.90 2.25 1bweA16 ARG 72 HB3 0.10 0.13 0.26 -0.04 1.80 2.25 1bweA16 ARG 72 HG2 0.07 -0.01 -0.03 -0.04 1.67 1.67 1bweA16 ARG 72 HG3 0.10 -0.04 -0.00 -0.04 1.67 1.69 1bweA16 ARG 72 HD2 0.08 0.00 -0.02 -0.04 3.22 3.24 1bweA16 ARG 72 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.22 1bweA16 ASP 73 H 0.09 0.64 -0.02 -0.55 8.40 8.56 1bweA16 ASP 73 HA 0.01 -0.04 0.31 -0.75 4.63 4.15 1bweA16 ASP 73 HB2 -0.01 0.03 0.16 -0.04 2.71 2.85 1bweA16 ASP 73 HB3 -0.02 0.11 0.30 -0.04 2.70 3.05 1bweA16 PHE 74 H 0.00 0.67 -0.09 -0.55 8.34 8.37 1bweA16 PHE 74 HA -0.37 -0.01 0.35 -0.75 4.62 3.83 1bweA16 PHE 74 HB2 -0.74 0.18 0.13 -0.04 3.15 2.68 1bweA16 PHE 74 HB3 -2.43 -0.02 -0.08 -0.04 3.06 0.49 1bweA16 PHE 74 HD2 -0.28 0.04 -0.08 -0.04 7.28 6.92 1bweA16 PHE 74 HE2 -0.55 0.01 -0.00 -0.04 7.38 6.79 1bweA16 PHE 74 HZ -0.39 0.14 -0.11 -0.04 7.32 6.92 1bweA16 PHE 75 H -0.18 0.33 -0.25 -0.55 8.34 7.69 1bweA16 PHE 75 HA 0.06 0.13 0.70 -0.75 4.62 4.76 1bweA16 PHE 75 HB2 0.09 0.04 0.02 -0.04 3.15 3.26 1bweA16 PHE 75 HB3 0.03 -0.03 0.12 -0.04 3.06 3.14 1bweA16 PHE 75 HD2 0.02 0.08 0.00 -0.04 7.28 7.35 1bweA16 PHE 75 HE2 -0.03 -0.00 -0.11 -0.04 7.38 7.20 1bweA16 PHE 75 HZ -0.10 -0.06 -0.04 -0.04 7.32 7.08 1bweA16 LYS 76 H 0.06 0.50 -0.05 -0.55 8.42 8.38 1bweA16 LYS 76 HA 0.10 0.09 0.59 -0.75 4.32 4.35 1bweA16 LYS 76 HB2 0.07 0.10 0.06 -0.04 1.87 2.06 1bweA16 LYS 76 HB3 0.04 -0.05 -0.04 -0.04 1.79 1.70 1bweA16 LYS 76 HG2 0.06 -0.06 -0.02 -0.04 1.46 1.40 1bweA16 LYS 76 HG3 0.07 -0.00 0.06 -0.04 1.46 1.55 1bweA16 LYS 76 HD2 0.12 0.04 -0.08 -0.04 1.69 1.73 1bweA16 LYS 76 HD3 0.10 -0.06 -0.01 -0.04 1.68 1.66 1bweA16 LYS 76 HE2 0.14 -0.04 -0.06 -0.04 2.99 2.99 1bweA16 LYS 76 HE3 0.19 -0.05 -0.31 -0.04 2.99 2.79 1bweA16 LYS 77 H 0.01 0.19 -0.14 -0.55 8.42 7.92 1bweA16 LYS 77 HA 0.02 0.12 0.11 -0.75 4.32 3.81 1bweA16 LYS 77 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 1bweA16 LYS 77 HB3 0.01 0.14 -0.08 -0.04 1.79 1.82 1bweA16 LYS 77 HG2 -0.02 0.01 0.00 -0.04 1.46 1.40 1bweA16 LYS 77 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1bweA16 LYS 77 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.55 1bweA16 LYS 77 HD3 0.01 -0.08 -0.26 -0.04 1.68 1.30 1bweA16 LYS 77 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1bweA16 LYS 77 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88