============================================================================= 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 -7.509 -1.777 4.056 -99.200 -91.000 HIS 26 0.900 0.559 8.870 -4.545 -99.200 -91.000 TYR 32 0.840 2.295 2.207 -9.525 -99.200 -91.000 TYR 33 0.840 5.716 2.436 -0.098 -99.200 -91.000 TYR 55 0.840 -0.882 -8.225 5.148 -99.200 -91.000 HIS 56 0.900 -6.476 -0.660 9.352 -99.200 -91.000 PHE 59 1.000 -5.992 -6.185 10.214 -99.200 -91.000 TRP 64 1.040 7.924 -6.380 7.368 -99.200 -91.000 TRP6 64 1.020 6.652 -8.146 6.365 -99.200 -91.000 TYR 67 0.840 8.502 -1.922 4.327 -99.200 -91.000 PHE 74 1.000 7.760 7.057 -0.309 -99.200 -91.000 PHE 75 1.000 2.798 9.117 -0.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA5 ALA 1 HA 0.08 -0.14 0.24 -0.75 4.34 3.77 1bweA5 ALA 1 HB3 -0.00 0.03 0.12 -0.04 1.41 1.51 1bweA5 TYR 2 H 0.23 0.08 0.13 -0.55 8.29 8.18 1bweA5 TYR 2 HA -0.05 0.16 0.77 -0.75 4.56 4.68 1bweA5 TYR 2 HB2 -0.02 -0.07 0.05 -0.04 3.06 2.98 1bweA5 TYR 2 HB3 -0.04 0.01 -0.11 -0.04 2.98 2.80 1bweA5 TYR 2 HD2 0.00 -0.06 -0.20 -0.04 7.15 6.85 1bweA5 TYR 2 HE2 -0.03 0.06 -0.11 -0.04 6.85 6.73 1bweA5 VAL 3 H 0.07 0.84 0.34 -0.55 8.24 8.95 1bweA5 VAL 3 HA -0.03 0.09 0.86 -0.75 4.13 4.30 1bweA5 VAL 3 HB 0.00 0.02 -0.05 -0.04 2.12 2.05 1bweA5 VAL 3 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.80 1bweA5 VAL 3 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 1bweA5 ILE 4 H -0.23 0.12 0.21 -0.55 8.25 7.81 1bweA5 ILE 4 HA -0.19 0.07 0.57 -0.75 4.18 3.88 1bweA5 ILE 4 HB -0.59 -0.06 0.21 -0.04 1.89 1.40 1bweA5 ILE 4 HG12 -0.08 0.26 0.16 -0.04 1.49 1.79 1bweA5 ILE 4 HG13 -0.14 -0.03 0.02 -0.04 1.21 1.02 1bweA5 ILE 4 HG23 -0.31 0.00 -0.20 -0.04 0.93 0.38 1bweA5 ILE 4 HD13 -0.09 -0.06 -0.08 -0.04 0.88 0.61 1bweA5 THR 5 H -0.29 0.24 0.20 -0.55 8.28 7.88 1bweA5 THR 5 HA -1.01 0.12 0.73 -0.75 4.39 3.49 1bweA5 THR 5 HB -0.95 -0.08 0.15 -0.04 4.32 3.40 1bweA5 THR 5 HG23 0.05 0.03 -0.16 -0.04 1.22 1.10 1bweA5 GLU 6 H -1.73 0.16 0.15 -0.55 8.60 6.62 1bweA5 GLU 6 HA -0.53 0.02 0.40 -0.75 4.29 3.43 1bweA5 GLU 6 HB2 -1.36 -0.02 0.18 -0.04 2.09 0.84 1bweA5 GLU 6 HB3 -1.53 0.07 0.09 -0.04 1.99 0.58 1bweA5 GLU 6 HG2 0.04 0.05 -0.04 -0.04 2.34 2.34 1bweA5 GLU 6 HG3 -0.08 -0.01 0.06 -0.04 2.34 2.28 1bweA5 PRO 7 HA -0.05 0.10 0.24 -0.51 4.44 4.21 1bweA5 PRO 7 HB2 -0.02 0.00 -0.08 -0.04 2.28 2.14 1bweA5 PRO 7 HB3 0.05 0.06 0.04 -0.04 2.02 2.13 1bweA5 PRO 7 HG2 0.20 0.12 0.01 -0.04 2.03 2.31 1bweA5 PRO 7 HG3 0.16 0.02 0.02 -0.04 2.03 2.19 1bweA5 PRO 7 HD2 -0.31 0.16 -0.15 -0.04 3.68 3.34 1bweA5 PRO 7 HD3 -1.03 0.01 -0.05 -0.04 3.65 2.54 1bweA5 CYS 8 H -0.21 0.60 -0.20 -0.55 8.50 8.14 1bweA5 CYS 8 HA -0.06 -0.00 0.49 -0.75 4.58 4.25 1bweA5 CYS 8 HB2 -0.13 -0.11 0.08 -0.04 2.97 2.77 1bweA5 CYS 8 HB3 -0.16 0.11 0.00 -0.04 2.97 2.88 1bweA5 ILE 9 H -0.11 0.51 -0.23 -0.55 8.25 7.87 1bweA5 ILE 9 HA -0.01 -0.09 0.29 -0.75 4.18 3.62 1bweA5 ILE 9 HB -0.02 0.14 0.18 -0.04 1.89 2.14 1bweA5 ILE 9 HG12 0.09 -0.04 -0.04 -0.04 1.49 1.46 1bweA5 ILE 9 HG13 0.03 -0.07 -0.15 -0.04 1.21 0.97 1bweA5 ILE 9 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.80 1bweA5 ILE 9 HD13 -0.13 0.01 -0.13 -0.04 0.88 0.59 1bweA5 GLY 10 H -0.00 0.43 0.42 -0.55 8.43 8.74 1bweA5 GLY 10 HA2 0.01 0.04 0.46 -0.51 4.01 4.01 1bweA5 GLY 10 HA3 0.00 0.11 0.29 -0.51 4.01 3.91 1bweA5 THR 11 H 0.01 0.15 0.09 -0.55 8.28 7.97 1bweA5 THR 11 HA 0.01 -0.05 0.29 -0.75 4.39 3.88 1bweA5 THR 11 HB 0.01 0.06 0.07 -0.04 4.32 4.42 1bweA5 THR 11 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 1bweA5 LYS 12 H 0.01 0.06 0.09 -0.55 8.42 8.02 1bweA5 LYS 12 HA 0.05 -0.05 0.33 -0.75 4.32 3.90 1bweA5 LYS 12 HB2 0.02 -0.04 0.00 -0.04 1.87 1.82 1bweA5 LYS 12 HB3 0.06 0.06 0.09 -0.04 1.79 1.95 1bweA5 LYS 12 HG2 0.08 -0.02 0.06 -0.04 1.46 1.54 1bweA5 LYS 12 HG3 -0.00 0.02 0.10 -0.04 1.46 1.54 1bweA5 LYS 12 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1bweA5 LYS 12 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 1bweA5 LYS 12 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1bweA5 LYS 12 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 1bweA5 CYS 13 H 0.06 0.09 -0.06 -0.55 8.50 8.04 1bweA5 CYS 13 HA 0.03 0.16 0.42 -0.75 4.58 4.44 1bweA5 CYS 13 HB2 0.03 0.18 0.12 -0.04 2.97 3.26 1bweA5 CYS 13 HB3 0.09 -0.22 0.22 -0.04 2.97 3.03 1bweA5 ALA 14 H 0.22 -0.03 -0.04 -0.55 8.40 8.00 1bweA5 ALA 14 HA -0.16 -0.05 0.15 -0.75 4.34 3.53 1bweA5 ALA 14 HB3 0.01 0.06 -0.06 -0.04 1.41 1.38 1bweA5 SER 15 H -0.02 -0.11 -0.27 -0.55 8.46 7.51 1bweA5 SER 15 HA -0.08 0.27 0.81 -0.75 4.49 4.74 1bweA5 SER 15 HB2 -0.04 -0.14 0.01 -0.04 3.95 3.75 1bweA5 SER 15 HB3 -0.05 0.08 -0.02 -0.04 3.93 3.90 1bweA5 CYS 16 H -0.05 0.01 -0.02 -0.55 8.50 7.88 1bweA5 CYS 16 HA -0.10 0.14 0.57 -0.75 4.58 4.44 1bweA5 CYS 16 HB2 -0.07 -0.02 0.03 -0.04 2.97 2.87 1bweA5 CYS 16 HB3 -0.07 0.03 0.03 -0.04 2.97 2.92 1bweA5 VAL 17 H -0.17 0.81 -0.09 -0.55 8.24 8.24 1bweA5 VAL 17 HA -0.26 0.04 0.54 -0.75 4.13 3.70 1bweA5 VAL 17 HB -0.34 -0.01 -0.04 -0.04 2.12 1.69 1bweA5 VAL 17 HG13 -1.09 -0.04 -0.36 -0.04 0.97 -0.55 1bweA5 VAL 17 HG23 -0.23 0.03 -0.32 -0.04 0.95 0.39 1bweA5 GLU 18 H -0.15 0.15 0.08 -0.55 8.60 8.14 1bweA5 GLU 18 HA -0.08 0.02 0.33 -0.75 4.29 3.80 1bweA5 GLU 18 HB2 -0.09 0.12 0.00 -0.04 2.09 2.08 1bweA5 GLU 18 HB3 -0.07 0.04 0.12 -0.04 1.99 2.04 1bweA5 GLU 18 HG2 -0.08 0.02 0.06 -0.04 2.34 2.30 1bweA5 GLU 18 HG3 -0.13 -0.07 -0.09 -0.04 2.34 2.01 1bweA5 VAL 19 H -0.09 -0.17 -0.07 -0.55 8.24 7.36 1bweA5 VAL 19 HA -0.06 0.17 0.66 -0.75 4.13 4.14 1bweA5 VAL 19 HB -0.08 0.33 -0.31 -0.04 2.12 2.03 1bweA5 VAL 19 HG13 -0.10 -0.07 -0.27 -0.04 0.97 0.49 1bweA5 VAL 19 HG23 -0.07 -0.03 -0.03 -0.04 0.95 0.78 1bweA5 CYS 20 H -0.08 -0.08 0.04 -0.55 8.50 7.83 1bweA5 CYS 20 HA -0.07 0.17 0.35 -0.75 4.58 4.28 1bweA5 CYS 20 HB2 -0.08 0.07 -0.04 -0.04 2.97 2.87 1bweA5 CYS 20 HB3 -0.09 -0.11 0.09 -0.04 2.97 2.82 1bweA5 PRO 21 HA -0.03 0.13 0.33 -0.51 4.44 4.36 1bweA5 PRO 21 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.22 1bweA5 PRO 21 HB3 -0.02 0.09 0.07 -0.04 2.02 2.12 1bweA5 PRO 21 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 1bweA5 PRO 21 HG3 -0.03 0.11 0.09 -0.04 2.03 2.15 1bweA5 PRO 21 HD2 -0.04 -0.00 0.16 -0.04 3.68 3.76 1bweA5 PRO 21 HD3 -0.05 0.22 0.19 -0.04 3.65 3.97 1bweA5 VAL 22 H -0.04 -0.08 -0.52 -0.55 8.24 7.06 1bweA5 VAL 22 HA -0.02 0.23 0.63 -0.75 4.13 4.21 1bweA5 VAL 22 HB -0.01 0.05 0.13 -0.04 2.12 2.24 1bweA5 VAL 22 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.78 1bweA5 VAL 22 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 1bweA5 ASP 23 H -0.05 0.65 -0.17 -0.55 8.40 8.28 1bweA5 ASP 23 HA -0.10 -0.17 0.28 -0.75 4.63 3.88 1bweA5 ASP 23 HB2 -0.06 0.12 0.00 -0.04 2.71 2.73 1bweA5 ASP 23 HB3 -0.10 0.02 0.20 -0.04 2.70 2.78 1bweA5 CYS 24 H -0.10 -0.04 -0.32 -0.55 8.50 7.50 1bweA5 CYS 24 HA -0.10 0.24 0.53 -0.75 4.58 4.49 1bweA5 CYS 24 HB2 -0.03 -0.03 0.19 -0.04 2.97 3.06 1bweA5 CYS 24 HB3 -0.03 0.14 -0.06 -0.04 2.97 2.98 1bweA5 ILE 25 H -0.42 0.45 -0.69 -0.55 8.25 7.05 1bweA5 ILE 25 HA -0.23 0.33 1.01 -0.75 4.18 4.53 1bweA5 ILE 25 HB -0.01 0.11 0.02 -0.04 1.89 1.97 1bweA5 ILE 25 HG12 -0.14 0.01 -0.20 -0.04 1.49 1.12 1bweA5 ILE 25 HG13 -0.15 -0.23 -0.16 -0.04 1.21 0.62 1bweA5 ILE 25 HG23 -0.07 -0.03 -0.20 -0.04 0.93 0.59 1bweA5 ILE 25 HD13 -0.16 0.02 0.08 -0.04 0.88 0.78 1bweA5 HIS 26 H -0.05 0.69 0.30 -0.55 8.41 8.81 1bweA5 HIS 26 HA 0.05 0.13 0.77 -0.75 4.63 4.83 1bweA5 HIS 26 HB2 0.09 -0.05 -0.18 -0.04 3.26 3.08 1bweA5 HIS 26 HB3 0.09 0.12 -0.17 -0.04 3.20 3.20 1bweA5 HIS 26 HD2 -0.96 -0.02 -0.29 -0.04 6.97 5.66 1bweA5 HIS 26 HE1 -0.13 0.06 -0.02 -0.04 7.75 7.61 1bweA5 GLU 27 H -0.05 0.19 0.04 -0.55 8.60 8.24 1bweA5 GLU 27 HA -0.44 0.14 0.39 -0.75 4.29 3.63 1bweA5 GLU 27 HB2 -0.14 0.03 0.02 -0.04 2.09 1.95 1bweA5 GLU 27 HB3 -0.22 0.05 -0.36 -0.04 1.99 1.41 1bweA5 GLU 27 HG2 -0.70 0.05 -0.38 -0.04 2.34 1.27 1bweA5 GLU 27 HG3 -0.85 -0.10 -0.14 -0.04 2.34 1.20 1bweA5 GLY 28 H -0.35 0.40 0.25 -0.55 8.43 8.18 1bweA5 GLY 28 HA2 -1.37 0.16 0.56 -0.51 4.01 2.84 1bweA5 GLY 28 HA3 -1.35 -0.06 0.32 -0.51 4.01 2.42 1bweA5 GLU 29 H -0.27 -0.03 0.02 -0.55 8.60 7.77 1bweA5 GLU 29 HA -0.03 0.28 0.77 -0.75 4.29 4.55 1bweA5 GLU 29 HB2 -0.04 -0.19 0.12 -0.04 2.09 1.94 1bweA5 GLU 29 HB3 -0.01 0.08 0.02 -0.04 1.99 2.03 1bweA5 GLU 29 HG2 0.03 0.03 -0.07 -0.04 2.34 2.29 1bweA5 GLU 29 HG3 0.04 0.18 -0.27 -0.04 2.34 2.24 1bweA5 ASP 30 H -0.08 -0.06 0.17 -0.55 8.40 7.89 1bweA5 ASP 30 HA -0.09 0.27 0.76 -0.75 4.63 4.82 1bweA5 ASP 30 HB2 -0.03 0.09 -0.07 -0.04 2.71 2.66 1bweA5 ASP 30 HB3 -0.03 -0.03 0.03 -0.04 2.70 2.63 1bweA5 GLN 31 H -0.08 -0.11 0.19 -0.55 8.47 7.92 1bweA5 GLN 31 HA -0.08 0.05 0.68 -0.75 4.36 4.26 1bweA5 GLN 31 HB2 0.04 0.13 -0.19 -0.04 2.15 2.09 1bweA5 GLN 31 HB3 0.02 0.08 0.13 -0.04 2.02 2.21 1bweA5 GLN 31 HG2 0.02 0.10 -0.22 -0.04 2.40 2.26 1bweA5 GLN 31 HG3 -0.00 0.05 0.03 -0.04 2.39 2.43 1bweA5 GLN 31 HE21 0.21 0.12 -0.19 -0.04 6.97 7.08 1bweA5 GLN 31 HE22 0.09 -0.03 -0.03 -0.04 7.69 7.68 1bweA5 TYR 32 H 0.10 0.05 0.14 -0.55 8.29 8.02 1bweA5 TYR 32 HA 0.01 0.18 0.31 -0.75 4.56 4.31 1bweA5 TYR 32 HB2 -0.03 -0.14 0.10 -0.04 3.06 2.94 1bweA5 TYR 32 HB3 -0.05 0.14 -0.04 -0.04 2.98 2.99 1bweA5 TYR 32 HD2 -0.05 -0.10 -0.16 -0.04 7.15 6.80 1bweA5 TYR 32 HE2 -0.03 0.04 -0.07 -0.04 6.85 6.76 1bweA5 TYR 33 H 0.11 0.77 0.43 -0.55 8.29 9.04 1bweA5 TYR 33 HA -0.02 0.03 0.68 -0.75 4.56 4.50 1bweA5 TYR 33 HB2 -0.16 0.05 0.20 -0.04 3.06 3.11 1bweA5 TYR 33 HB3 0.05 0.08 -0.08 -0.04 2.98 2.99 1bweA5 TYR 33 HD2 -0.05 0.04 -0.08 -0.04 7.15 7.02 1bweA5 TYR 33 HE2 0.21 -0.01 -0.12 -0.04 6.85 6.88 1bweA5 ILE 34 H 0.01 0.16 0.24 -0.55 8.25 8.11 1bweA5 ILE 34 HA -0.01 0.32 1.02 -0.75 4.18 4.75 1bweA5 ILE 34 HB -0.01 -0.09 0.08 -0.04 1.89 1.83 1bweA5 ILE 34 HG12 -0.05 0.01 -0.15 -0.04 1.49 1.26 1bweA5 ILE 34 HG13 -0.02 -0.05 -0.38 -0.04 1.21 0.72 1bweA5 ILE 34 HG23 0.02 -0.01 -0.26 -0.04 0.93 0.64 1bweA5 ILE 34 HD13 -0.05 -0.03 -0.19 -0.04 0.88 0.58 1bweA5 ASP 35 H -0.06 0.65 0.28 -0.55 8.40 8.73 1bweA5 ASP 35 HA 0.33 0.31 0.85 -0.75 4.63 5.38 1bweA5 ASP 35 HB2 -0.50 0.10 0.13 -0.04 2.71 2.40 1bweA5 ASP 35 HB3 -0.04 -0.15 0.22 -0.04 2.70 2.69 1bweA5 PRO 36 HA 0.05 0.07 0.40 -0.51 4.44 4.46 1bweA5 PRO 36 HB2 0.02 0.06 -0.06 -0.04 2.28 2.25 1bweA5 PRO 36 HB3 0.02 0.06 -0.05 -0.04 2.02 2.01 1bweA5 PRO 36 HG2 0.10 0.01 0.03 -0.04 2.03 2.13 1bweA5 PRO 36 HG3 0.09 0.05 -0.00 -0.04 2.03 2.12 1bweA5 PRO 36 HD2 0.26 0.23 0.10 -0.04 3.68 4.24 1bweA5 PRO 36 HD3 0.17 0.28 0.19 -0.04 3.65 4.25 1bweA5 ASP 37 H 0.11 0.10 -0.24 -0.55 8.40 7.82 1bweA5 ASP 37 HA 0.05 0.16 0.42 -0.75 4.63 4.50 1bweA5 ASP 37 HB2 0.09 0.02 0.02 -0.04 2.71 2.80 1bweA5 ASP 37 HB3 0.06 0.03 0.06 -0.04 2.70 2.81 1bweA5 VAL 38 H 0.05 -0.02 -0.32 -0.55 8.24 7.40 1bweA5 VAL 38 HA 0.02 0.19 0.77 -0.75 4.13 4.36 1bweA5 VAL 38 HB -0.00 -0.03 0.09 -0.04 2.12 2.13 1bweA5 VAL 38 HG13 0.00 -0.01 -0.00 -0.04 0.97 0.92 1bweA5 VAL 38 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1bweA5 CYS 39 H 0.03 0.43 -0.07 -0.55 8.50 8.34 1bweA5 CYS 39 HA 0.02 -0.12 0.49 -0.75 4.58 4.21 1bweA5 CYS 39 HB2 0.04 0.03 0.11 -0.04 2.97 3.11 1bweA5 CYS 39 HB3 0.06 0.16 0.25 -0.04 2.97 3.41 1bweA5 ILE 40 H 0.03 0.03 0.13 -0.55 8.25 7.89 1bweA5 ILE 40 HA 0.04 0.26 0.60 -0.75 4.18 4.33 1bweA5 ILE 40 HB 0.02 0.03 0.15 -0.04 1.89 2.05 1bweA5 ILE 40 HG12 0.01 -0.04 0.07 -0.04 1.49 1.49 1bweA5 ILE 40 HG13 0.02 -0.09 -0.05 -0.04 1.21 1.05 1bweA5 ILE 40 HG23 0.02 0.07 -0.04 -0.04 0.93 0.94 1bweA5 ILE 40 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 1bweA5 ASP 41 H 0.11 0.17 -0.53 -0.55 8.40 7.60 1bweA5 ASP 41 HA 0.29 -0.06 0.29 -0.75 4.63 4.41 1bweA5 ASP 41 HB2 0.06 0.05 -0.18 -0.04 2.71 2.60 1bweA5 ASP 41 HB3 0.06 -0.01 0.17 -0.04 2.70 2.88 1bweA5 CYS 42 H 0.09 -0.09 -0.14 -0.55 8.50 7.82 1bweA5 CYS 42 HA 0.03 0.26 0.66 -0.75 4.58 4.79 1bweA5 CYS 42 HB2 -0.01 0.03 0.08 -0.04 2.97 3.03 1bweA5 CYS 42 HB3 0.00 0.03 -0.05 -0.04 2.97 2.90 1bweA5 GLY 43 H -0.03 0.18 0.01 -0.55 8.43 8.05 1bweA5 GLY 43 HA2 -0.11 0.14 0.74 -0.51 4.01 4.26 1bweA5 GLY 43 HA3 -0.03 0.07 0.38 -0.51 4.01 3.92 1bweA5 ALA 44 H -0.20 0.41 -0.12 -0.55 8.40 7.94 1bweA5 ALA 44 HA -0.11 0.08 0.23 -0.75 4.34 3.80 1bweA5 ALA 44 HB3 -0.08 0.06 -0.00 -0.04 1.41 1.35 1bweA5 CYS 45 H -0.11 0.27 -0.03 -0.55 8.50 8.08 1bweA5 CYS 45 HA -0.11 0.10 0.30 -0.75 4.58 4.11 1bweA5 CYS 45 HB2 -0.11 0.01 0.01 -0.04 2.97 2.84 1bweA5 CYS 45 HB3 -0.11 -0.01 -0.12 -0.04 2.97 2.69 1bweA5 GLU 46 H -0.28 0.44 -0.50 -0.55 8.60 7.71 1bweA5 GLU 46 HA -0.18 0.04 0.31 -0.75 4.29 3.71 1bweA5 GLU 46 HB2 -0.17 0.11 -0.10 -0.04 2.09 1.90 1bweA5 GLU 46 HB3 -0.36 0.04 -0.03 -0.04 1.99 1.60 1bweA5 GLU 46 HG2 -0.76 0.12 -0.04 -0.04 2.34 1.62 1bweA5 GLU 46 HG3 -0.68 0.11 -0.03 -0.04 2.34 1.70 1bweA5 ALA 47 H -0.13 0.01 -0.34 -0.55 8.40 7.40 1bweA5 ALA 47 HA -0.06 0.16 0.30 -0.75 4.34 4.00 1bweA5 ALA 47 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.26 1bweA5 VAL 48 H -0.09 0.12 -0.67 -0.55 8.24 7.05 1bweA5 VAL 48 HA -0.05 0.13 0.45 -0.75 4.13 3.90 1bweA5 VAL 48 HB -0.08 0.04 0.05 -0.04 2.12 2.09 1bweA5 VAL 48 HG13 -0.06 0.02 -0.16 -0.04 0.97 0.73 1bweA5 VAL 48 HG23 -0.07 -0.06 -0.05 -0.04 0.95 0.73 1bweA5 CYS 49 H -0.08 0.33 -0.14 -0.55 8.50 8.06 1bweA5 CYS 49 HA -0.05 0.06 0.42 -0.75 4.58 4.25 1bweA5 CYS 49 HB2 -0.09 0.06 0.15 -0.04 2.97 3.04 1bweA5 CYS 49 HB3 -0.10 -0.05 0.26 -0.04 2.97 3.04 1bweA5 PRO 50 HA -0.02 0.16 0.23 -0.51 4.44 4.30 1bweA5 PRO 50 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 1bweA5 PRO 50 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 1bweA5 PRO 50 HG2 -0.01 0.00 0.01 -0.04 2.03 1.99 1bweA5 PRO 50 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1bweA5 PRO 50 HD2 -0.03 -0.05 0.20 -0.04 3.68 3.77 1bweA5 PRO 50 HD3 -0.03 0.33 0.33 -0.04 3.65 4.24 1bweA5 VAL 51 H -0.04 -0.12 -0.77 -0.55 8.24 6.76 1bweA5 VAL 51 HA 0.00 0.21 0.69 -0.75 4.13 4.27 1bweA5 VAL 51 HB 0.00 0.07 -0.03 -0.04 2.12 2.12 1bweA5 VAL 51 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1bweA5 VAL 51 HG23 -0.04 -0.04 -0.34 -0.04 0.95 0.49 1bweA5 SER 52 H -0.06 0.24 -0.09 -0.55 8.46 8.00 1bweA5 SER 52 HA -0.15 0.06 0.35 -0.75 4.49 4.00 1bweA5 SER 52 HB2 -0.02 0.03 -0.11 -0.04 3.95 3.82 1bweA5 SER 52 HB3 0.02 0.16 0.21 -0.04 3.93 4.28 1bweA5 ALA 53 H -0.15 -0.01 -0.02 -0.55 8.40 7.66 1bweA5 ALA 53 HA -0.10 0.20 0.60 -0.75 4.34 4.28 1bweA5 ALA 53 HB3 -0.13 0.00 -0.03 -0.04 1.41 1.21 1bweA5 ILE 54 H -0.26 -0.02 -0.02 -0.55 8.25 7.39 1bweA5 ILE 54 HA -0.14 0.24 0.61 -0.75 4.18 4.14 1bweA5 ILE 54 HB -0.16 0.01 0.11 -0.04 1.89 1.81 1bweA5 ILE 54 HG12 -0.11 0.03 -0.13 -0.04 1.49 1.24 1bweA5 ILE 54 HG13 -0.13 -0.12 0.02 -0.04 1.21 0.94 1bweA5 ILE 54 HG23 -0.03 0.01 -0.22 -0.04 0.93 0.65 1bweA5 ILE 54 HD13 -0.10 0.02 -0.20 -0.04 0.88 0.55 1bweA5 TYR 55 H 0.07 0.66 0.33 -0.55 8.29 8.79 1bweA5 TYR 55 HA 0.19 0.13 0.69 -0.75 4.56 4.82 1bweA5 TYR 55 HB2 0.13 0.03 -0.05 -0.04 3.06 3.13 1bweA5 TYR 55 HB3 0.23 -0.04 -0.00 -0.04 2.98 3.13 1bweA5 TYR 55 HD2 0.21 -0.04 -0.05 -0.04 7.15 7.23 1bweA5 TYR 55 HE2 0.16 -0.05 -0.02 -0.04 6.85 6.89 1bweA5 HIS 56 H -0.01 0.15 0.13 -0.55 8.41 8.13 1bweA5 HIS 56 HA -0.44 0.20 0.71 -0.75 4.63 4.35 1bweA5 HIS 56 HB2 -1.27 0.04 0.11 -0.04 3.26 2.10 1bweA5 HIS 56 HB3 -0.96 -0.12 0.05 -0.04 3.20 2.13 1bweA5 HIS 56 HD2 -1.19 -0.12 -0.23 -0.04 6.97 5.39 1bweA5 HIS 56 HE1 -0.14 0.00 0.03 -0.04 7.75 7.60 1bweA5 GLU 57 H -0.66 0.82 0.36 -0.55 8.60 8.58 1bweA5 GLU 57 HA -0.05 0.03 0.40 -0.75 4.29 3.92 1bweA5 GLU 57 HB2 -0.08 -0.03 0.06 -0.04 2.09 2.00 1bweA5 GLU 57 HB3 -0.17 0.06 0.09 -0.04 1.99 1.93 1bweA5 GLU 57 HG2 -0.73 -0.05 0.21 -0.04 2.34 1.73 1bweA5 GLU 57 HG3 -0.18 -0.02 -0.04 -0.04 2.34 2.05 1bweA5 ASP 58 H -0.28 0.13 -0.18 -0.55 8.40 7.52 1bweA5 ASP 58 HA 0.07 0.14 0.46 -0.75 4.63 4.55 1bweA5 ASP 58 HB2 0.11 0.02 0.08 -0.04 2.71 2.88 1bweA5 ASP 58 HB3 0.10 0.00 0.07 -0.04 2.70 2.83 1bweA5 PHE 59 H 0.21 0.33 -0.50 -0.55 8.34 7.83 1bweA5 PHE 59 HA 0.03 0.08 0.55 -0.75 4.62 4.53 1bweA5 PHE 59 HB2 0.15 0.04 0.11 -0.04 3.15 3.41 1bweA5 PHE 59 HB3 0.02 0.01 -0.04 -0.04 3.06 3.01 1bweA5 PHE 59 HD2 0.15 0.01 -0.13 -0.04 7.28 7.26 1bweA5 PHE 59 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 1bweA5 PHE 59 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1bweA5 VAL 60 H 0.19 0.29 -0.21 -0.55 8.24 7.96 1bweA5 VAL 60 HA 0.14 0.02 0.26 -0.75 4.13 3.80 1bweA5 VAL 60 HB 0.15 0.13 0.05 -0.04 2.12 2.41 1bweA5 VAL 60 HG13 0.33 -0.01 -0.27 -0.04 0.97 0.98 1bweA5 VAL 60 HG23 0.25 0.02 -0.14 -0.04 0.95 1.05 1bweA5 PRO 61 HA -0.01 0.15 0.43 -0.51 4.44 4.49 1bweA5 PRO 61 HB2 -0.21 -0.15 0.04 -0.04 2.28 1.92 1bweA5 PRO 61 HB3 -0.15 0.03 0.14 -0.04 2.02 2.00 1bweA5 PRO 61 HG2 -0.30 0.02 0.09 -0.04 2.03 1.81 1bweA5 PRO 61 HG3 -0.13 0.13 0.12 -0.04 2.03 2.11 1bweA5 PRO 61 HD2 0.20 0.00 0.19 -0.04 3.68 4.03 1bweA5 PRO 61 HD3 -0.02 0.28 0.23 -0.04 3.65 4.09 1bweA5 GLU 62 H -0.01 0.20 0.19 -0.55 8.60 8.43 1bweA5 GLU 62 HA 0.06 0.13 0.36 -0.75 4.29 4.08 1bweA5 GLU 62 HB2 0.01 0.09 0.18 -0.04 2.09 2.32 1bweA5 GLU 62 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.06 1bweA5 GLU 62 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1bweA5 GLU 62 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.23 1bweA5 GLU 63 H -0.04 0.09 -0.15 -0.55 8.60 7.95 1bweA5 GLU 63 HA 0.03 0.08 0.39 -0.75 4.29 4.03 1bweA5 GLU 63 HB2 -0.36 0.00 0.00 -0.04 2.09 1.69 1bweA5 GLU 63 HB3 -0.12 0.05 0.04 -0.04 1.99 1.92 1bweA5 GLU 63 HG2 -0.16 0.06 0.04 -0.04 2.34 2.24 1bweA5 GLU 63 HG3 -0.07 0.01 0.07 -0.04 2.34 2.31 1bweA5 TRP 64 H 0.21 0.40 -0.44 -0.55 7.97 7.59 1bweA5 TRP 64 HA 0.25 0.06 0.72 -0.75 4.62 4.89 1bweA5 TRP 64 HB2 0.10 0.14 0.06 -0.04 3.23 3.49 1bweA5 TRP 64 HB3 0.21 -0.05 0.15 -0.04 3.23 3.50 1bweA5 TRP 64 HD1 0.23 0.11 -0.20 -0.04 7.22 7.33 1bweA5 TRP 64 HE1 0.16 0.04 -0.01 -0.04 10.20 10.35 1bweA5 TRP 64 HE3 0.03 0.05 0.03 -0.04 7.59 7.66 1bweA5 TRP 64 HZ2 0.06 0.03 -0.00 -0.04 7.44 7.49 1bweA5 TRP 64 HZ3 0.05 0.08 0.01 -0.04 7.13 7.23 1bweA5 TRP 64 HH2 0.05 0.05 -0.00 -0.04 7.19 7.25 1bweA5 LYS 65 H 0.19 0.44 -0.11 -0.55 8.42 8.39 1bweA5 LYS 65 HA 0.16 0.04 0.52 -0.75 4.32 4.28 1bweA5 LYS 65 HB2 0.09 0.13 0.19 -0.04 1.87 2.24 1bweA5 LYS 65 HB3 0.07 -0.05 0.08 -0.04 1.79 1.85 1bweA5 LYS 65 HG2 0.09 0.03 0.01 -0.04 1.46 1.55 1bweA5 LYS 65 HG3 0.11 0.16 -0.40 -0.04 1.46 1.29 1bweA5 LYS 65 HD2 0.06 0.17 -0.03 -0.04 1.69 1.85 1bweA5 LYS 65 HD3 0.05 -0.14 -0.02 -0.04 1.68 1.52 1bweA5 LYS 65 HE2 0.05 -0.04 0.00 -0.04 2.99 2.96 1bweA5 LYS 65 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1bweA5 SER 66 H 0.14 0.26 -0.47 -0.55 8.46 7.85 1bweA5 SER 66 HA 0.02 0.05 0.46 -0.75 4.49 4.27 1bweA5 SER 66 HB2 -0.11 -0.01 0.03 -0.04 3.95 3.83 1bweA5 SER 66 HB3 0.01 0.06 0.12 -0.04 3.93 4.08 1bweA5 TYR 67 H 0.21 0.41 -0.22 -0.55 8.29 8.14 1bweA5 TYR 67 HA 0.09 0.00 0.50 -0.75 4.56 4.40 1bweA5 TYR 67 HB2 -0.01 0.21 0.20 -0.04 3.06 3.42 1bweA5 TYR 67 HB3 -0.08 0.06 0.12 -0.04 2.98 3.04 1bweA5 TYR 67 HD2 0.04 0.05 0.12 -0.04 7.15 7.31 1bweA5 TYR 67 HE2 -0.15 0.03 0.03 -0.04 6.85 6.71 1bweA5 ILE 68 H 0.16 0.24 -0.24 -0.55 8.25 7.86 1bweA5 ILE 68 HA 0.08 0.02 0.54 -0.75 4.18 4.06 1bweA5 ILE 68 HB 0.09 0.13 0.26 -0.04 1.89 2.32 1bweA5 ILE 68 HG12 0.06 0.19 0.12 -0.04 1.49 1.81 1bweA5 ILE 68 HG13 0.03 -0.07 0.06 -0.04 1.21 1.19 1bweA5 ILE 68 HG23 0.03 -0.00 -0.07 -0.04 0.93 0.85 1bweA5 ILE 68 HD13 0.13 0.00 -0.09 -0.04 0.88 0.88 1bweA5 GLN 69 H 0.07 0.62 -0.04 -0.55 8.47 8.58 1bweA5 GLN 69 HA 0.04 0.01 0.46 -0.75 4.36 4.12 1bweA5 GLN 69 HB2 0.03 0.03 0.15 -0.04 2.15 2.31 1bweA5 GLN 69 HB3 0.02 0.16 0.20 -0.04 2.02 2.35 1bweA5 GLN 69 HG2 -0.01 -0.00 0.01 -0.04 2.40 2.36 1bweA5 GLN 69 HG3 0.00 -0.05 -0.03 -0.04 2.39 2.27 1bweA5 GLN 69 HE21 0.01 -0.05 0.06 -0.04 6.97 6.95 1bweA5 GLN 69 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1bweA5 LYS 70 H 0.08 0.56 -0.14 -0.55 8.42 8.37 1bweA5 LYS 70 HA -0.00 -0.00 0.35 -0.75 4.32 3.92 1bweA5 LYS 70 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 1bweA5 LYS 70 HB3 0.28 0.06 0.19 -0.04 1.79 2.29 1bweA5 LYS 70 HG2 0.29 -0.04 -0.03 -0.04 1.46 1.64 1bweA5 LYS 70 HG3 0.41 -0.00 -0.18 -0.04 1.46 1.65 1bweA5 LYS 70 HD2 -0.11 -0.00 0.00 -0.04 1.69 1.53 1bweA5 LYS 70 HD3 -0.26 0.01 -0.02 -0.04 1.68 1.37 1bweA5 LYS 70 HE2 -0.21 -0.01 0.04 -0.04 2.99 2.77 1bweA5 LYS 70 HE3 -0.40 0.03 0.00 -0.04 2.99 2.58 1bweA5 ASN 71 H 0.24 0.76 -0.01 -0.55 8.53 8.96 1bweA5 ASN 71 HA 0.52 -0.03 0.52 -0.75 4.76 5.02 1bweA5 ASN 71 HB2 0.11 0.13 0.30 -0.04 2.88 3.38 1bweA5 ASN 71 HB3 0.16 0.04 0.18 -0.04 2.79 3.13 1bweA5 ASN 71 HD21 0.04 0.53 0.17 -0.04 7.03 7.73 1bweA5 ASN 71 HD22 -0.76 -0.07 0.10 -0.04 7.74 6.97 1bweA5 ARG 72 H 0.13 0.60 -0.15 -0.55 8.46 8.48 1bweA5 ARG 72 HA 0.15 -0.07 0.47 -0.75 4.34 4.14 1bweA5 ARG 72 HB2 0.07 0.12 0.18 -0.04 1.90 2.24 1bweA5 ARG 72 HB3 0.06 0.10 0.26 -0.04 1.80 2.18 1bweA5 ARG 72 HG2 0.04 -0.02 -0.02 -0.04 1.67 1.64 1bweA5 ARG 72 HG3 0.07 -0.04 0.01 -0.04 1.67 1.67 1bweA5 ARG 72 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.20 1bweA5 ARG 72 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.19 1bweA5 ASP 73 H 0.05 0.71 0.03 -0.55 8.40 8.64 1bweA5 ASP 73 HA -0.02 -0.04 0.29 -0.75 4.63 4.11 1bweA5 ASP 73 HB2 -0.04 0.02 0.12 -0.04 2.71 2.77 1bweA5 ASP 73 HB3 -0.07 0.13 0.26 -0.04 2.70 2.98 1bweA5 PHE 74 H -0.05 0.69 -0.08 -0.55 8.34 8.35 1bweA5 PHE 74 HA -0.37 -0.01 0.32 -0.75 4.62 3.80 1bweA5 PHE 74 HB2 -0.72 0.17 0.13 -0.04 3.15 2.69 1bweA5 PHE 74 HB3 -2.43 -0.01 -0.11 -0.04 3.06 0.47 1bweA5 PHE 74 HD2 -0.20 0.02 -0.07 -0.04 7.28 6.99 1bweA5 PHE 74 HE2 -0.35 0.02 0.03 -0.04 7.38 7.04 1bweA5 PHE 74 HZ -0.30 0.06 -0.06 -0.04 7.32 6.99 1bweA5 PHE 75 H -0.21 0.31 -0.26 -0.55 8.34 7.62 1bweA5 PHE 75 HA 0.03 0.16 0.75 -0.75 4.62 4.81 1bweA5 PHE 75 HB2 0.04 0.02 0.01 -0.04 3.15 3.18 1bweA5 PHE 75 HB3 -0.05 -0.02 0.10 -0.04 3.06 3.05 1bweA5 PHE 75 HD2 -0.03 0.09 -0.01 -0.04 7.28 7.28 1bweA5 PHE 75 HE2 -0.01 0.05 -0.16 -0.04 7.38 7.22 1bweA5 PHE 75 HZ -0.08 -0.08 -0.24 -0.04 7.32 6.88 1bweA5 LYS 76 H 0.03 0.42 0.02 -0.55 8.42 8.34 1bweA5 LYS 76 HA 0.07 0.10 0.79 -0.75 4.32 4.52 1bweA5 LYS 76 HB2 0.04 0.07 0.03 -0.04 1.87 1.97 1bweA5 LYS 76 HB3 0.03 -0.06 -0.09 -0.04 1.79 1.63 1bweA5 LYS 76 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 1bweA5 LYS 76 HG3 0.06 0.01 0.05 -0.04 1.46 1.54 1bweA5 LYS 76 HD2 0.09 0.04 -0.05 -0.04 1.69 1.73 1bweA5 LYS 76 HD3 0.08 -0.06 -0.01 -0.04 1.68 1.64 1bweA5 LYS 76 HE2 0.12 -0.04 -0.07 -0.04 2.99 2.95 1bweA5 LYS 76 HE3 0.16 -0.03 -0.37 -0.04 2.99 2.72 1bweA5 LYS 77 H -0.03 0.53 0.02 -0.55 8.42 8.39 1bweA5 LYS 77 HA -0.02 0.14 0.47 -0.75 4.32 4.15 1bweA5 LYS 77 HB2 -0.02 0.05 -0.24 -0.04 1.87 1.62 1bweA5 LYS 77 HB3 -0.04 -0.01 -0.02 -0.04 1.79 1.68 1bweA5 LYS 77 HG2 -0.05 0.00 0.02 -0.04 1.46 1.39 1bweA5 LYS 77 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 1bweA5 LYS 77 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.59 1bweA5 LYS 77 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1bweA5 LYS 77 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1bweA5 LYS 77 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87