============================================================================= 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 -7.615 -1.957 3.752 -99.200 -91.000 HIS 26 0.900 0.543 8.600 -4.523 -99.200 -91.000 TYR 32 0.840 2.496 1.425 -7.989 -99.200 -91.000 TYR 33 0.840 6.515 3.281 -0.413 -99.200 -91.000 TYR 55 0.840 -1.001 -8.188 5.192 -99.200 -91.000 HIS 56 0.900 -6.256 -0.428 9.602 -99.200 -91.000 PHE 59 1.000 -5.915 -5.420 10.782 -99.200 -91.000 TRP 64 1.040 8.042 -6.176 7.106 -99.200 -91.000 TRP6 64 1.020 6.774 -7.993 6.189 -99.200 -91.000 TYR 67 0.840 8.628 -1.575 4.055 -99.200 -91.000 PHE 74 1.000 8.225 7.789 -0.250 -99.200 -91.000 PHE 75 1.000 2.764 9.447 -0.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA6 ALA 1 HA 0.03 -0.07 0.26 -0.75 4.34 3.81 1bweA6 ALA 1 HB3 -0.10 -0.00 0.09 -0.04 1.41 1.36 1bweA6 TYR 2 H 0.21 0.06 0.11 -0.55 8.29 8.12 1bweA6 TYR 2 HA -0.08 0.16 0.78 -0.75 4.56 4.67 1bweA6 TYR 2 HB2 -0.02 -0.08 0.03 -0.04 3.06 2.96 1bweA6 TYR 2 HB3 -0.02 0.01 -0.13 -0.04 2.98 2.80 1bweA6 TYR 2 HD2 0.02 -0.01 -0.22 -0.04 7.15 6.90 1bweA6 TYR 2 HE2 0.04 0.06 -0.13 -0.04 6.85 6.78 1bweA6 VAL 3 H 0.11 0.84 0.32 -0.55 8.24 8.96 1bweA6 VAL 3 HA 0.08 0.08 0.77 -0.75 4.13 4.30 1bweA6 VAL 3 HB 0.06 -0.01 -0.04 -0.04 2.12 2.09 1bweA6 VAL 3 HG13 0.09 0.01 -0.03 -0.04 0.97 0.99 1bweA6 VAL 3 HG23 0.02 0.02 -0.21 -0.04 0.95 0.75 1bweA6 ILE 4 H 0.06 0.10 0.18 -0.55 8.25 8.04 1bweA6 ILE 4 HA -0.08 0.08 0.57 -0.75 4.18 4.00 1bweA6 ILE 4 HB -0.03 0.04 0.11 -0.04 1.89 1.98 1bweA6 ILE 4 HG12 -0.07 -0.01 -0.08 -0.04 1.49 1.29 1bweA6 ILE 4 HG13 -0.01 -0.09 -0.11 -0.04 1.21 0.95 1bweA6 ILE 4 HG23 -0.18 -0.04 -0.08 -0.04 0.93 0.60 1bweA6 ILE 4 HD13 0.02 -0.03 -0.27 -0.04 0.88 0.56 1bweA6 THR 5 H -0.20 0.31 0.21 -0.55 8.28 8.05 1bweA6 THR 5 HA -0.75 0.13 0.81 -0.75 4.39 3.83 1bweA6 THR 5 HB -0.74 -0.09 0.13 -0.04 4.32 3.58 1bweA6 THR 5 HG23 0.09 0.02 -0.23 -0.04 1.22 1.06 1bweA6 GLU 6 H -1.42 0.15 0.16 -0.55 8.60 6.94 1bweA6 GLU 6 HA -0.54 0.02 0.42 -0.75 4.29 3.44 1bweA6 GLU 6 HB2 -1.19 -0.02 0.18 -0.04 2.09 1.02 1bweA6 GLU 6 HB3 -1.98 0.05 0.11 -0.04 1.99 0.13 1bweA6 GLU 6 HG2 -0.03 0.05 -0.04 -0.04 2.34 2.28 1bweA6 GLU 6 HG3 -0.13 -0.02 0.06 -0.04 2.34 2.21 1bweA6 PRO 7 HA -0.06 0.08 0.29 -0.51 4.44 4.23 1bweA6 PRO 7 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.21 1bweA6 PRO 7 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 1bweA6 PRO 7 HG2 0.21 0.09 0.03 -0.04 2.03 2.32 1bweA6 PRO 7 HG3 0.17 0.01 0.05 -0.04 2.03 2.21 1bweA6 PRO 7 HD2 -0.30 0.18 -0.15 -0.04 3.68 3.37 1bweA6 PRO 7 HD3 -1.07 0.01 0.00 -0.04 3.65 2.55 1bweA6 CYS 8 H -0.23 0.60 -0.20 -0.55 8.50 8.13 1bweA6 CYS 8 HA -0.10 -0.00 0.51 -0.75 4.58 4.24 1bweA6 CYS 8 HB2 -0.15 -0.11 0.09 -0.04 2.97 2.77 1bweA6 CYS 8 HB3 -0.22 0.10 0.02 -0.04 2.97 2.83 1bweA6 ILE 9 H -0.17 0.47 -0.13 -0.55 8.25 7.87 1bweA6 ILE 9 HA -0.10 -0.03 0.36 -0.75 4.18 3.66 1bweA6 ILE 9 HB -0.09 0.18 0.19 -0.04 1.89 2.13 1bweA6 ILE 9 HG12 -0.08 -0.06 -0.06 -0.04 1.49 1.24 1bweA6 ILE 9 HG13 -0.18 -0.08 0.01 -0.04 1.21 0.92 1bweA6 ILE 9 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.75 1bweA6 ILE 9 HD13 -0.05 -0.01 0.04 -0.04 0.88 0.82 1bweA6 GLY 10 H -0.05 0.52 0.31 -0.55 8.43 8.67 1bweA6 GLY 10 HA2 -0.02 -0.03 0.62 -0.51 4.01 4.07 1bweA6 GLY 10 HA3 -0.02 0.13 0.27 -0.51 4.01 3.87 1bweA6 THR 11 H -0.01 0.16 0.12 -0.55 8.28 8.00 1bweA6 THR 11 HA 0.00 -0.04 0.28 -0.75 4.39 3.88 1bweA6 THR 11 HB 0.00 0.03 0.17 -0.04 4.32 4.48 1bweA6 THR 11 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1bweA6 LYS 12 H 0.03 0.11 0.18 -0.55 8.42 8.19 1bweA6 LYS 12 HA 0.17 0.01 0.22 -0.75 4.32 3.97 1bweA6 LYS 12 HB2 0.04 0.07 -0.14 -0.04 1.87 1.80 1bweA6 LYS 12 HB3 0.09 -0.01 0.09 -0.04 1.79 1.92 1bweA6 LYS 12 HG2 0.05 0.02 -0.01 -0.04 1.46 1.47 1bweA6 LYS 12 HG3 0.04 0.00 0.03 -0.04 1.46 1.49 1bweA6 LYS 12 HD2 0.01 -0.14 -0.04 -0.04 1.69 1.48 1bweA6 LYS 12 HD3 0.02 0.03 -0.05 -0.04 1.68 1.63 1bweA6 LYS 12 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1bweA6 LYS 12 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1bweA6 CYS 13 H 0.07 0.25 -0.23 -0.55 8.50 8.04 1bweA6 CYS 13 HA -0.03 0.10 0.37 -0.75 4.58 4.27 1bweA6 CYS 13 HB2 -0.02 0.10 -0.04 -0.04 2.97 2.97 1bweA6 CYS 13 HB3 -0.01 -0.05 0.11 -0.04 2.97 2.98 1bweA6 ALA 14 H -0.05 0.35 0.18 -0.55 8.40 8.33 1bweA6 ALA 14 HA -0.28 0.06 0.45 -0.75 4.34 3.81 1bweA6 ALA 14 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 1bweA6 SER 15 H -0.29 0.33 -0.14 -0.55 8.46 7.81 1bweA6 SER 15 HA -0.12 0.19 0.67 -0.75 4.49 4.47 1bweA6 SER 15 HB2 -0.13 -0.07 -0.03 -0.04 3.95 3.67 1bweA6 SER 15 HB3 -0.10 0.10 -0.05 -0.04 3.93 3.83 1bweA6 CYS 16 H -0.25 0.18 0.01 -0.55 8.50 7.89 1bweA6 CYS 16 HA -0.16 0.10 0.61 -0.75 4.58 4.37 1bweA6 CYS 16 HB2 -0.14 -0.03 0.11 -0.04 2.97 2.86 1bweA6 CYS 16 HB3 -0.15 0.05 0.06 -0.04 2.97 2.89 1bweA6 VAL 17 H -0.17 0.62 -0.24 -0.55 8.24 7.90 1bweA6 VAL 17 HA -0.17 0.21 0.74 -0.75 4.13 4.16 1bweA6 VAL 17 HB -0.10 0.01 0.09 -0.04 2.12 2.08 1bweA6 VAL 17 HG13 -0.37 -0.00 -0.26 -0.04 0.97 0.29 1bweA6 VAL 17 HG23 -0.13 0.02 -0.22 -0.04 0.95 0.58 1bweA6 GLU 18 H -0.07 0.21 0.07 -0.55 8.60 8.26 1bweA6 GLU 18 HA -0.05 0.09 0.17 -0.75 4.29 3.75 1bweA6 GLU 18 HB2 -0.03 0.08 0.16 -0.04 2.09 2.26 1bweA6 GLU 18 HB3 -0.03 0.00 0.10 -0.04 1.99 2.03 1bweA6 GLU 18 HG2 -0.04 0.04 -0.12 -0.04 2.34 2.18 1bweA6 GLU 18 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1bweA6 VAL 19 H -0.08 0.32 -0.71 -0.55 8.24 7.22 1bweA6 VAL 19 HA -0.05 0.15 0.64 -0.75 4.13 4.12 1bweA6 VAL 19 HB -0.07 -0.02 -0.00 -0.04 2.12 2.00 1bweA6 VAL 19 HG13 -0.07 0.00 -0.07 -0.04 0.97 0.80 1bweA6 VAL 19 HG23 -0.10 -0.02 -0.08 -0.04 0.95 0.71 1bweA6 CYS 20 H -0.07 0.33 0.10 -0.55 8.50 8.31 1bweA6 CYS 20 HA -0.06 0.09 0.39 -0.75 4.58 4.25 1bweA6 CYS 20 HB2 -0.08 0.04 0.11 -0.04 2.97 3.00 1bweA6 CYS 20 HB3 -0.07 -0.04 0.17 -0.04 2.97 2.99 1bweA6 PRO 21 HA -0.02 0.13 0.26 -0.51 4.44 4.31 1bweA6 PRO 21 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.24 1bweA6 PRO 21 HB3 -0.01 0.07 0.07 -0.04 2.02 2.10 1bweA6 PRO 21 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.04 1bweA6 PRO 21 HG3 -0.02 0.11 0.10 -0.04 2.03 2.18 1bweA6 PRO 21 HD2 -0.03 -0.04 0.19 -0.04 3.68 3.76 1bweA6 PRO 21 HD3 -0.04 0.25 0.28 -0.04 3.65 4.10 1bweA6 VAL 22 H -0.02 -0.02 -0.29 -0.55 8.24 7.36 1bweA6 VAL 22 HA -0.01 0.21 0.77 -0.75 4.13 4.35 1bweA6 VAL 22 HB 0.00 0.06 0.14 -0.04 2.12 2.28 1bweA6 VAL 22 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 1bweA6 VAL 22 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.78 1bweA6 ASP 23 H -0.03 0.25 -0.32 -0.55 8.40 7.76 1bweA6 ASP 23 HA -0.06 -0.09 0.35 -0.75 4.63 4.08 1bweA6 ASP 23 HB2 -0.01 0.03 -0.07 -0.04 2.71 2.63 1bweA6 ASP 23 HB3 0.02 0.21 0.19 -0.04 2.70 3.08 1bweA6 CYS 24 H -0.13 0.04 0.14 -0.55 8.50 8.00 1bweA6 CYS 24 HA -0.04 0.25 0.61 -0.75 4.58 4.64 1bweA6 CYS 24 HB2 -0.07 -0.06 -0.01 -0.04 2.97 2.79 1bweA6 CYS 24 HB3 -0.05 -0.06 0.21 -0.04 2.97 3.03 1bweA6 ILE 25 H -0.38 0.08 0.10 -0.55 8.25 7.51 1bweA6 ILE 25 HA -0.16 0.23 0.82 -0.75 4.18 4.31 1bweA6 ILE 25 HB 0.04 0.17 0.12 -0.04 1.89 2.17 1bweA6 ILE 25 HG12 -0.11 0.14 -0.06 -0.04 1.49 1.42 1bweA6 ILE 25 HG13 -0.12 -0.29 0.13 -0.04 1.21 0.88 1bweA6 ILE 25 HG23 -0.07 -0.05 -0.09 -0.04 0.93 0.68 1bweA6 ILE 25 HD13 -0.08 0.01 0.03 -0.04 0.88 0.80 1bweA6 HIS 26 H -0.01 0.74 0.45 -0.55 8.41 9.04 1bweA6 HIS 26 HA 0.08 0.13 0.80 -0.75 4.63 4.88 1bweA6 HIS 26 HB2 0.40 0.05 0.05 -0.04 3.26 3.72 1bweA6 HIS 26 HB3 0.35 0.09 0.09 -0.04 3.20 3.68 1bweA6 HIS 26 HD2 -0.86 0.07 -0.11 -0.04 6.97 6.02 1bweA6 HIS 26 HE1 -0.09 0.03 -0.21 -0.04 7.75 7.44 1bweA6 GLU 27 H 0.08 0.18 0.17 -0.55 8.60 8.48 1bweA6 GLU 27 HA -0.33 0.18 0.84 -0.75 4.29 4.22 1bweA6 GLU 27 HB2 -0.09 0.04 0.01 -0.04 2.09 2.01 1bweA6 GLU 27 HB3 -0.17 -0.09 0.05 -0.04 1.99 1.74 1bweA6 GLU 27 HG2 -1.12 0.19 0.03 -0.04 2.34 1.40 1bweA6 GLU 27 HG3 -0.81 -0.06 -0.16 -0.04 2.34 1.28 1bweA6 GLY 28 H -0.03 -0.02 0.05 -0.55 8.43 7.88 1bweA6 GLY 28 HA2 0.40 0.16 0.42 -0.51 4.01 4.48 1bweA6 GLY 28 HA3 0.57 0.04 0.30 -0.51 4.01 4.40 1bweA6 GLU 29 H -0.03 -0.05 0.04 -0.55 8.60 8.02 1bweA6 GLU 29 HA 0.05 0.26 0.84 -0.75 4.29 4.68 1bweA6 GLU 29 HB2 0.01 -0.10 0.09 -0.04 2.09 2.05 1bweA6 GLU 29 HB3 0.03 0.07 0.06 -0.04 1.99 2.11 1bweA6 GLU 29 HG2 0.09 0.03 -0.07 -0.04 2.34 2.34 1bweA6 GLU 29 HG3 0.11 0.18 -0.21 -0.04 2.34 2.38 1bweA6 ASP 30 H -0.07 0.15 0.02 -0.55 8.40 7.95 1bweA6 ASP 30 HA -0.06 0.16 0.73 -0.75 4.63 4.71 1bweA6 ASP 30 HB2 -0.01 0.04 -0.25 -0.04 2.71 2.45 1bweA6 ASP 30 HB3 -0.02 0.00 0.09 -0.04 2.70 2.73 1bweA6 GLN 31 H -0.19 0.35 0.10 -0.55 8.47 8.18 1bweA6 GLN 31 HA -0.08 0.19 0.41 -0.75 4.36 4.14 1bweA6 GLN 31 HB2 -0.31 0.09 0.03 -0.04 2.15 1.92 1bweA6 GLN 31 HB3 -0.19 0.07 -0.04 -0.04 2.02 1.82 1bweA6 GLN 31 HG2 -0.34 0.09 -0.15 -0.04 2.40 1.96 1bweA6 GLN 31 HG3 -0.19 -0.19 -0.31 -0.04 2.39 1.66 1bweA6 GLN 31 HE21 -1.13 0.45 -0.39 -0.04 6.97 5.87 1bweA6 GLN 31 HE22 -1.96 -0.06 -0.58 -0.04 7.69 5.04 1bweA6 TYR 32 H -0.09 0.16 0.13 -0.55 8.29 7.94 1bweA6 TYR 32 HA -0.15 0.33 0.97 -0.75 4.56 4.95 1bweA6 TYR 32 HB2 -0.12 -0.08 0.07 -0.04 3.06 2.88 1bweA6 TYR 32 HB3 -0.09 0.01 0.04 -0.04 2.98 2.89 1bweA6 TYR 32 HD2 -0.08 -0.10 -0.27 -0.04 7.15 6.65 1bweA6 TYR 32 HE2 -0.04 -0.02 -0.26 -0.04 6.85 6.49 1bweA6 TYR 33 H 0.07 0.77 0.33 -0.55 8.29 8.91 1bweA6 TYR 33 HA 0.03 0.03 0.77 -0.75 4.56 4.64 1bweA6 TYR 33 HB2 0.21 0.04 -0.14 -0.04 3.06 3.13 1bweA6 TYR 33 HB3 0.34 0.08 -0.10 -0.04 2.98 3.26 1bweA6 TYR 33 HD2 -0.15 0.07 -0.19 -0.04 7.15 6.84 1bweA6 TYR 33 HE2 -0.20 -0.04 -0.09 -0.04 6.85 6.47 1bweA6 ILE 34 H 0.19 0.11 0.20 -0.55 8.25 8.20 1bweA6 ILE 34 HA 0.02 0.29 0.88 -0.75 4.18 4.61 1bweA6 ILE 34 HB 0.08 -0.08 0.13 -0.04 1.89 1.98 1bweA6 ILE 34 HG12 -0.03 -0.01 -0.09 -0.04 1.49 1.33 1bweA6 ILE 34 HG13 0.02 -0.05 -0.14 -0.04 1.21 0.99 1bweA6 ILE 34 HG23 0.04 -0.03 -0.24 -0.04 0.93 0.66 1bweA6 ILE 34 HD13 -0.02 -0.04 -0.20 -0.04 0.88 0.58 1bweA6 ASP 35 H -0.03 0.59 0.31 -0.55 8.40 8.72 1bweA6 ASP 35 HA 0.26 0.28 0.67 -0.75 4.63 5.09 1bweA6 ASP 35 HB2 -0.33 0.12 0.19 -0.04 2.71 2.65 1bweA6 ASP 35 HB3 -0.02 -0.15 0.24 -0.04 2.70 2.72 1bweA6 PRO 36 HA 0.04 0.08 0.33 -0.51 4.44 4.38 1bweA6 PRO 36 HB2 -0.01 0.04 -0.06 -0.04 2.28 2.21 1bweA6 PRO 36 HB3 0.01 0.03 -0.03 -0.04 2.02 1.99 1bweA6 PRO 36 HG2 0.06 0.01 0.04 -0.04 2.03 2.10 1bweA6 PRO 36 HG3 0.06 0.06 0.02 -0.04 2.03 2.12 1bweA6 PRO 36 HD2 0.18 0.17 0.12 -0.04 3.68 4.11 1bweA6 PRO 36 HD3 0.15 0.32 0.23 -0.04 3.65 4.31 1bweA6 ASP 37 H 0.08 0.08 -0.23 -0.55 8.40 7.78 1bweA6 ASP 37 HA 0.03 0.15 0.45 -0.75 4.63 4.51 1bweA6 ASP 37 HB2 0.07 0.02 0.03 -0.04 2.71 2.79 1bweA6 ASP 37 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 1bweA6 VAL 38 H 0.04 -0.05 -0.26 -0.55 8.24 7.42 1bweA6 VAL 38 HA 0.02 0.17 0.73 -0.75 4.13 4.30 1bweA6 VAL 38 HB -0.00 -0.03 0.09 -0.04 2.12 2.14 1bweA6 VAL 38 HG13 0.01 0.00 0.00 -0.04 0.97 0.94 1bweA6 VAL 38 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.91 1bweA6 CYS 39 H 0.03 0.42 -0.12 -0.55 8.50 8.28 1bweA6 CYS 39 HA 0.02 -0.10 0.42 -0.75 4.58 4.18 1bweA6 CYS 39 HB2 0.04 0.06 0.11 -0.04 2.97 3.14 1bweA6 CYS 39 HB3 0.06 0.16 0.19 -0.04 2.97 3.34 1bweA6 ILE 40 H 0.03 0.04 0.15 -0.55 8.25 7.93 1bweA6 ILE 40 HA 0.04 0.28 0.66 -0.75 4.18 4.41 1bweA6 ILE 40 HB 0.03 0.02 0.17 -0.04 1.89 2.07 1bweA6 ILE 40 HG12 0.01 -0.03 0.09 -0.04 1.49 1.52 1bweA6 ILE 40 HG13 0.02 -0.12 -0.03 -0.04 1.21 1.05 1bweA6 ILE 40 HG23 0.02 0.08 -0.03 -0.04 0.93 0.96 1bweA6 ILE 40 HD13 0.01 0.02 0.02 -0.04 0.88 0.88 1bweA6 ASP 41 H 0.11 0.17 -0.43 -0.55 8.40 7.70 1bweA6 ASP 41 HA 0.32 -0.10 0.25 -0.75 4.63 4.34 1bweA6 ASP 41 HB2 0.07 0.11 -0.20 -0.04 2.71 2.66 1bweA6 ASP 41 HB3 0.11 -0.02 0.14 -0.04 2.70 2.89 1bweA6 CYS 42 H 0.07 -0.02 -0.32 -0.55 8.50 7.68 1bweA6 CYS 42 HA 0.04 0.20 0.44 -0.75 4.58 4.50 1bweA6 CYS 42 HB2 -0.00 0.06 0.07 -0.04 2.97 3.05 1bweA6 CYS 42 HB3 0.01 -0.02 0.02 -0.04 2.97 2.93 1bweA6 GLY 43 H -0.02 -0.04 -0.25 -0.55 8.43 7.57 1bweA6 GLY 43 HA2 -0.48 -0.02 0.19 -0.51 4.01 3.19 1bweA6 GLY 43 HA3 -0.08 0.19 0.60 -0.51 4.01 4.22 1bweA6 ALA 44 H -0.12 0.21 0.05 -0.55 8.40 7.99 1bweA6 ALA 44 HA -0.08 0.10 0.34 -0.75 4.34 3.95 1bweA6 ALA 44 HB3 -0.07 0.05 -0.14 -0.04 1.41 1.20 1bweA6 CYS 45 H -0.17 0.67 0.11 -0.55 8.50 8.56 1bweA6 CYS 45 HA -0.13 0.08 0.30 -0.75 4.58 4.07 1bweA6 CYS 45 HB2 -0.14 0.01 0.00 -0.04 2.97 2.81 1bweA6 CYS 45 HB3 -0.13 0.06 0.07 -0.04 2.97 2.93 1bweA6 GLU 46 H -0.31 0.08 -0.38 -0.55 8.60 7.44 1bweA6 GLU 46 HA -0.18 0.02 0.35 -0.75 4.29 3.73 1bweA6 GLU 46 HB2 -0.12 0.14 -0.15 -0.04 2.09 1.93 1bweA6 GLU 46 HB3 -0.31 0.05 -0.07 -0.04 1.99 1.61 1bweA6 GLU 46 HG2 -0.81 0.00 -0.17 -0.04 2.34 1.32 1bweA6 GLU 46 HG3 -0.27 -0.21 -0.41 -0.04 2.34 1.41 1bweA6 ALA 47 H -0.12 0.04 -0.41 -0.55 8.40 7.36 1bweA6 ALA 47 HA -0.05 0.12 0.43 -0.75 4.34 4.08 1bweA6 ALA 47 HB3 -0.05 0.00 0.04 -0.04 1.41 1.36 1bweA6 VAL 48 H -0.10 0.43 -0.15 -0.55 8.24 7.87 1bweA6 VAL 48 HA -0.07 0.05 0.41 -0.75 4.13 3.77 1bweA6 VAL 48 HB -0.11 -0.01 0.07 -0.04 2.12 2.02 1bweA6 VAL 48 HG13 -0.10 -0.00 -0.28 -0.04 0.97 0.55 1bweA6 VAL 48 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.70 1bweA6 CYS 49 H -0.10 0.46 -0.20 -0.55 8.50 8.11 1bweA6 CYS 49 HA -0.09 0.09 0.57 -0.75 4.58 4.40 1bweA6 CYS 49 HB2 -0.11 0.03 0.11 -0.04 2.97 2.95 1bweA6 CYS 49 HB3 -0.11 -0.07 0.26 -0.04 2.97 3.01 1bweA6 PRO 50 HA -0.03 0.18 0.16 -0.51 4.44 4.23 1bweA6 PRO 50 HB2 -0.02 0.00 0.14 -0.04 2.28 2.35 1bweA6 PRO 50 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 1bweA6 PRO 50 HG2 -0.03 0.01 -0.04 -0.04 2.03 1.92 1bweA6 PRO 50 HG3 -0.04 0.03 0.07 -0.04 2.03 2.04 1bweA6 PRO 50 HD2 -0.06 -0.03 0.18 -0.04 3.68 3.73 1bweA6 PRO 50 HD3 -0.06 0.37 0.34 -0.04 3.65 4.26 1bweA6 VAL 51 H -0.05 -0.10 -0.98 -0.55 8.24 6.57 1bweA6 VAL 51 HA -0.00 0.18 0.73 -0.75 4.13 4.28 1bweA6 VAL 51 HB -0.00 0.06 -0.01 -0.04 2.12 2.12 1bweA6 VAL 51 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.73 1bweA6 VAL 51 HG23 -0.03 -0.04 -0.31 -0.04 0.95 0.53 1bweA6 SER 52 H -0.07 0.32 0.03 -0.55 8.46 8.20 1bweA6 SER 52 HA -0.15 0.05 0.44 -0.75 4.49 4.08 1bweA6 SER 52 HB2 -0.02 0.02 -0.26 -0.04 3.95 3.64 1bweA6 SER 52 HB3 -0.02 0.01 0.28 -0.04 3.93 4.17 1bweA6 ALA 53 H -0.14 0.04 -0.01 -0.55 8.40 7.74 1bweA6 ALA 53 HA -0.06 0.19 0.57 -0.75 4.34 4.29 1bweA6 ALA 53 HB3 -0.11 0.01 -0.01 -0.04 1.41 1.26 1bweA6 ILE 54 H -0.29 0.02 -0.18 -0.55 8.25 7.25 1bweA6 ILE 54 HA -0.11 0.24 0.67 -0.75 4.18 4.22 1bweA6 ILE 54 HB -0.16 -0.01 0.04 -0.04 1.89 1.72 1bweA6 ILE 54 HG12 -0.10 0.01 -0.16 -0.04 1.49 1.20 1bweA6 ILE 54 HG13 -0.14 -0.08 -0.02 -0.04 1.21 0.92 1bweA6 ILE 54 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.55 1bweA6 ILE 54 HD13 -0.13 0.02 -0.31 -0.04 0.88 0.41 1bweA6 TYR 55 H 0.12 0.67 0.29 -0.55 8.29 8.83 1bweA6 TYR 55 HA 0.26 0.13 0.67 -0.75 4.56 4.87 1bweA6 TYR 55 HB2 0.17 0.03 -0.08 -0.04 3.06 3.14 1bweA6 TYR 55 HB3 0.28 -0.05 -0.01 -0.04 2.98 3.16 1bweA6 TYR 55 HD2 0.21 -0.04 -0.09 -0.04 7.15 7.19 1bweA6 TYR 55 HE2 0.15 -0.05 -0.03 -0.04 6.85 6.88 1bweA6 HIS 56 H 0.17 0.15 0.13 -0.55 8.41 8.31 1bweA6 HIS 56 HA -0.37 0.22 0.74 -0.75 4.63 4.47 1bweA6 HIS 56 HB2 -1.29 0.03 0.13 -0.04 3.26 2.09 1bweA6 HIS 56 HB3 -1.51 -0.14 0.06 -0.04 3.20 1.57 1bweA6 HIS 56 HD2 -0.82 -0.12 -0.16 -0.04 6.97 5.83 1bweA6 HIS 56 HE1 -0.16 -0.00 0.03 -0.04 7.75 7.58 1bweA6 GLU 57 H -0.64 0.74 0.32 -0.55 8.60 8.47 1bweA6 GLU 57 HA -0.02 0.05 0.32 -0.75 4.29 3.89 1bweA6 GLU 57 HB2 -0.05 -0.01 0.05 -0.04 2.09 2.03 1bweA6 GLU 57 HB3 -0.13 0.04 0.05 -0.04 1.99 1.91 1bweA6 GLU 57 HG2 -0.54 0.21 0.16 -0.04 2.34 2.14 1bweA6 GLU 57 HG3 -0.19 -0.04 -0.01 -0.04 2.34 2.05 1bweA6 ASP 58 H -0.20 0.12 -0.21 -0.55 8.40 7.56 1bweA6 ASP 58 HA 0.10 0.08 0.38 -0.75 4.63 4.43 1bweA6 ASP 58 HB2 0.17 0.01 0.07 -0.04 2.71 2.92 1bweA6 ASP 58 HB3 0.24 -0.04 0.00 -0.04 2.70 2.86 1bweA6 PHE 59 H 0.14 0.25 -0.47 -0.55 8.34 7.70 1bweA6 PHE 59 HA 0.04 0.04 0.21 -0.75 4.62 4.16 1bweA6 PHE 59 HB2 0.18 0.02 0.09 -0.04 3.15 3.41 1bweA6 PHE 59 HB3 0.05 0.01 0.00 -0.04 3.06 3.08 1bweA6 PHE 59 HD2 0.13 -0.01 -0.08 -0.04 7.28 7.28 1bweA6 PHE 59 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 1bweA6 PHE 59 HZ -0.10 0.03 -0.01 -0.04 7.32 7.20 1bweA6 VAL 60 H 0.21 0.31 -0.28 -0.55 8.24 7.94 1bweA6 VAL 60 HA 0.18 0.01 0.38 -0.75 4.13 3.95 1bweA6 VAL 60 HB 0.18 0.15 -0.00 -0.04 2.12 2.41 1bweA6 VAL 60 HG13 0.37 -0.01 -0.29 -0.04 0.97 1.01 1bweA6 VAL 60 HG23 0.29 0.02 -0.16 -0.04 0.95 1.06 1bweA6 PRO 61 HA -0.00 0.14 0.44 -0.51 4.44 4.50 1bweA6 PRO 61 HB2 -0.25 -0.16 0.07 -0.04 2.28 1.90 1bweA6 PRO 61 HB3 -0.16 0.03 0.14 -0.04 2.02 1.99 1bweA6 PRO 61 HG2 -0.33 0.02 0.11 -0.04 2.03 1.78 1bweA6 PRO 61 HG3 -0.13 0.13 0.13 -0.04 2.03 2.12 1bweA6 PRO 61 HD2 0.26 -0.00 0.21 -0.04 3.68 4.11 1bweA6 PRO 61 HD3 0.00 0.28 0.26 -0.04 3.65 4.15 1bweA6 GLU 62 H 0.00 0.21 0.19 -0.55 8.60 8.46 1bweA6 GLU 62 HA 0.05 0.13 0.39 -0.75 4.29 4.10 1bweA6 GLU 62 HB2 -0.02 -0.04 0.19 -0.04 2.09 2.18 1bweA6 GLU 62 HB3 0.01 0.05 0.04 -0.04 1.99 2.04 1bweA6 GLU 62 HG2 0.00 0.02 0.07 -0.04 2.34 2.40 1bweA6 GLU 62 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 1bweA6 GLU 63 H -0.05 0.10 -0.19 -0.55 8.60 7.91 1bweA6 GLU 63 HA 0.02 0.08 0.43 -0.75 4.29 4.06 1bweA6 GLU 63 HB2 -0.34 -0.01 0.04 -0.04 2.09 1.74 1bweA6 GLU 63 HB3 -0.08 0.04 0.04 -0.04 1.99 1.95 1bweA6 GLU 63 HG2 -0.14 0.05 0.04 -0.04 2.34 2.26 1bweA6 GLU 63 HG3 -0.07 0.01 0.06 -0.04 2.34 2.30 1bweA6 TRP 64 H 0.18 0.34 -0.31 -0.55 7.97 7.64 1bweA6 TRP 64 HA 0.22 0.05 0.62 -0.75 4.62 4.76 1bweA6 TRP 64 HB2 0.12 0.15 0.07 -0.04 3.23 3.53 1bweA6 TRP 64 HB3 0.24 -0.06 0.12 -0.04 3.23 3.50 1bweA6 TRP 64 HD1 0.20 0.07 -0.17 -0.04 7.22 7.28 1bweA6 TRP 64 HE1 0.15 0.03 -0.00 -0.04 10.20 10.33 1bweA6 TRP 64 HE3 0.06 0.05 0.04 -0.04 7.59 7.69 1bweA6 TRP 64 HZ2 0.06 0.03 0.00 -0.04 7.44 7.49 1bweA6 TRP 64 HZ3 0.06 0.08 0.01 -0.04 7.13 7.24 1bweA6 TRP 64 HH2 0.05 0.05 0.01 -0.04 7.19 7.26 1bweA6 LYS 65 H 0.19 0.34 -0.21 -0.55 8.42 8.19 1bweA6 LYS 65 HA 0.16 0.03 0.46 -0.75 4.32 4.22 1bweA6 LYS 65 HB2 0.09 0.15 0.16 -0.04 1.87 2.23 1bweA6 LYS 65 HB3 0.07 -0.06 0.05 -0.04 1.79 1.81 1bweA6 LYS 65 HG2 0.11 0.05 -0.02 -0.04 1.46 1.56 1bweA6 LYS 65 HG3 0.11 0.14 -0.42 -0.04 1.46 1.25 1bweA6 LYS 65 HD2 0.06 -0.12 0.01 -0.04 1.69 1.59 1bweA6 LYS 65 HD3 0.06 -0.09 -0.01 -0.04 1.68 1.60 1bweA6 LYS 65 HE2 0.06 -0.13 0.02 -0.04 2.99 2.90 1bweA6 LYS 65 HE3 0.08 0.11 0.02 -0.04 2.99 3.16 1bweA6 SER 66 H 0.12 0.35 -0.44 -0.55 8.46 7.95 1bweA6 SER 66 HA 0.00 0.04 0.43 -0.75 4.49 4.21 1bweA6 SER 66 HB2 -0.10 0.00 0.10 -0.04 3.95 3.92 1bweA6 SER 66 HB3 -0.08 -0.03 0.08 -0.04 3.93 3.86 1bweA6 TYR 67 H 0.20 0.53 -0.24 -0.55 8.29 8.24 1bweA6 TYR 67 HA -0.03 0.00 0.50 -0.75 4.56 4.28 1bweA6 TYR 67 HB2 0.04 0.19 0.16 -0.04 3.06 3.41 1bweA6 TYR 67 HB3 0.04 0.02 0.09 -0.04 2.98 3.09 1bweA6 TYR 67 HD2 0.03 0.05 0.12 -0.04 7.15 7.31 1bweA6 TYR 67 HE2 -0.21 0.01 0.03 -0.04 6.85 6.63 1bweA6 ILE 68 H 0.15 0.29 -0.24 -0.55 8.25 7.91 1bweA6 ILE 68 HA 0.08 0.02 0.52 -0.75 4.18 4.05 1bweA6 ILE 68 HB 0.08 0.15 0.24 -0.04 1.89 2.32 1bweA6 ILE 68 HG12 0.08 0.19 0.08 -0.04 1.49 1.80 1bweA6 ILE 68 HG13 0.05 -0.07 0.05 -0.04 1.21 1.19 1bweA6 ILE 68 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1bweA6 ILE 68 HD13 0.16 0.01 -0.11 -0.04 0.88 0.90 1bweA6 GLN 69 H 0.04 0.60 -0.06 -0.55 8.47 8.50 1bweA6 GLN 69 HA 0.01 0.01 0.42 -0.75 4.36 4.04 1bweA6 GLN 69 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 1bweA6 GLN 69 HB3 -0.01 0.15 0.16 -0.04 2.02 2.28 1bweA6 GLN 69 HG2 -0.00 -0.00 0.00 -0.04 2.40 2.35 1bweA6 GLN 69 HG3 -0.01 -0.01 -0.10 -0.04 2.39 2.23 1bweA6 GLN 69 HE21 -0.00 -0.07 0.10 -0.04 6.97 6.96 1bweA6 GLN 69 HE22 0.00 0.01 0.01 -0.04 7.69 7.68 1bweA6 LYS 70 H -0.04 0.50 -0.18 -0.55 8.42 8.15 1bweA6 LYS 70 HA -0.09 0.01 0.44 -0.75 4.32 3.93 1bweA6 LYS 70 HB2 -0.15 0.04 0.11 -0.04 1.87 1.83 1bweA6 LYS 70 HB3 -0.18 0.09 0.21 -0.04 1.79 1.87 1bweA6 LYS 70 HG2 -1.11 -0.00 -0.16 -0.04 1.46 0.15 1bweA6 LYS 70 HG3 -0.41 -0.02 -0.02 -0.04 1.46 0.97 1bweA6 LYS 70 HD2 -0.14 0.01 -0.02 -0.04 1.69 1.50 1bweA6 LYS 70 HD3 -0.12 -0.04 -0.04 -0.04 1.68 1.44 1bweA6 LYS 70 HE2 0.06 0.03 -0.04 -0.04 2.99 3.00 1bweA6 LYS 70 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 1bweA6 ASN 71 H -0.11 0.76 -0.02 -0.55 8.53 8.61 1bweA6 ASN 71 HA -0.26 -0.04 0.36 -0.75 4.76 4.07 1bweA6 ASN 71 HB2 0.05 0.10 0.28 -0.04 2.88 3.27 1bweA6 ASN 71 HB3 0.13 0.08 0.13 -0.04 2.79 3.09 1bweA6 ASN 71 HD21 0.11 0.55 0.12 -0.04 7.03 7.77 1bweA6 ASN 71 HD22 0.32 -0.00 0.10 -0.04 7.74 8.11 1bweA6 ARG 72 H 0.01 0.56 -0.25 -0.55 8.46 8.23 1bweA6 ARG 72 HA 0.10 -0.08 0.46 -0.75 4.34 4.07 1bweA6 ARG 72 HB2 0.03 0.08 0.13 -0.04 1.90 2.10 1bweA6 ARG 72 HB3 0.01 0.14 0.21 -0.04 1.80 2.11 1bweA6 ARG 72 HG2 0.02 -0.02 -0.09 -0.04 1.67 1.55 1bweA6 ARG 72 HG3 0.05 -0.05 -0.02 -0.04 1.67 1.61 1bweA6 ARG 72 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 1bweA6 ARG 72 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.16 1bweA6 ASP 73 H -0.02 0.62 -0.02 -0.55 8.40 8.43 1bweA6 ASP 73 HA -0.02 -0.07 0.21 -0.75 4.63 4.00 1bweA6 ASP 73 HB2 -0.02 -0.01 0.10 -0.04 2.71 2.75 1bweA6 ASP 73 HB3 -0.02 0.07 0.21 -0.04 2.70 2.92 1bweA6 PHE 74 H -0.06 0.71 -0.06 -0.55 8.34 8.38 1bweA6 PHE 74 HA -0.43 -0.03 0.33 -0.75 4.62 3.74 1bweA6 PHE 74 HB2 -0.94 0.14 0.09 -0.04 3.15 2.40 1bweA6 PHE 74 HB3 -2.13 -0.01 -0.08 -0.04 3.06 0.79 1bweA6 PHE 74 HD2 -0.31 0.03 -0.02 -0.04 7.28 6.93 1bweA6 PHE 74 HE2 -0.02 0.04 0.06 -0.04 7.38 7.41 1bweA6 PHE 74 HZ 0.01 -0.04 -0.00 -0.04 7.32 7.25 1bweA6 PHE 75 H -0.39 0.24 -0.34 -0.55 8.34 7.29 1bweA6 PHE 75 HA -0.07 0.11 0.68 -0.75 4.62 4.58 1bweA6 PHE 75 HB2 0.01 0.01 0.04 -0.04 3.15 3.17 1bweA6 PHE 75 HB3 -0.06 -0.04 0.14 -0.04 3.06 3.06 1bweA6 PHE 75 HD2 -0.04 0.09 -0.01 -0.04 7.28 7.27 1bweA6 PHE 75 HE2 0.12 0.02 -0.09 -0.04 7.38 7.39 1bweA6 PHE 75 HZ 0.42 -0.06 -0.13 -0.04 7.32 7.51 1bweA6 LYS 76 H -0.06 0.65 -0.17 -0.55 8.42 8.29 1bweA6 LYS 76 HA 0.02 0.07 0.70 -0.75 4.32 4.36 1bweA6 LYS 76 HB2 0.02 0.12 0.03 -0.04 1.87 1.99 1bweA6 LYS 76 HB3 0.01 -0.23 0.11 -0.04 1.79 1.65 1bweA6 LYS 76 HG2 0.05 -0.05 -0.03 -0.04 1.46 1.39 1bweA6 LYS 76 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 1bweA6 LYS 76 HD2 0.12 0.12 -0.30 -0.04 1.69 1.58 1bweA6 LYS 76 HD3 0.15 0.06 -0.26 -0.04 1.68 1.59 1bweA6 LYS 76 HE2 0.08 -0.05 -0.01 -0.04 2.99 2.97 1bweA6 LYS 76 HE3 0.10 -0.05 -0.04 -0.04 2.99 2.96 1bweA6 LYS 77 H -0.01 0.01 0.05 -0.55 8.42 7.91 1bweA6 LYS 77 HA -0.03 0.08 0.09 -0.75 4.32 3.70 1bweA6 LYS 77 HB2 -0.03 -0.01 -0.14 -0.04 1.87 1.65 1bweA6 LYS 77 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.74 1bweA6 LYS 77 HG2 -0.07 0.31 0.16 -0.04 1.46 1.81 1bweA6 LYS 77 HG3 -0.05 -0.08 0.03 -0.04 1.46 1.32 1bweA6 LYS 77 HD2 -0.05 -0.07 0.03 -0.04 1.69 1.56 1bweA6 LYS 77 HD3 -0.04 -0.08 0.05 -0.04 1.68 1.56 1bweA6 LYS 77 HE2 -0.11 0.01 0.00 -0.04 2.99 2.85 1bweA6 LYS 77 HE3 -0.06 -0.11 -0.03 -0.04 2.99 2.75