============================================================================= 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 -7.517 -1.460 3.643 -99.200 -91.000 HIS 26 0.900 0.559 8.710 -4.586 -99.200 -91.000 TYR 32 0.840 2.225 1.679 -7.726 -99.200 -91.000 TYR 33 0.840 6.367 3.283 -0.650 -99.200 -91.000 TYR 55 0.840 -1.352 -7.807 5.068 -99.200 -91.000 HIS 56 0.900 -6.238 0.080 9.527 -99.200 -91.000 PHE 59 1.000 -6.151 -4.832 10.645 -99.200 -91.000 TRP 64 1.040 7.666 -6.788 7.071 -99.200 -91.000 TRP6 64 1.020 6.198 -8.318 5.952 -99.200 -91.000 TYR 67 0.840 8.824 -2.283 4.332 -99.200 -91.000 PHE 74 1.000 7.757 7.176 -0.509 -99.200 -91.000 PHE 75 1.000 2.508 9.309 -0.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA14 ALA 1 HA 0.07 -0.03 0.29 -0.75 4.34 3.92 1bweA14 ALA 1 HB3 -0.08 -0.02 0.09 -0.04 1.41 1.37 1bweA14 TYR 2 H 0.25 0.04 0.13 -0.55 8.29 8.16 1bweA14 TYR 2 HA -0.07 0.16 0.86 -0.75 4.56 4.76 1bweA14 TYR 2 HB2 -0.02 -0.08 0.03 -0.04 3.06 2.96 1bweA14 TYR 2 HB3 -0.02 0.03 -0.02 -0.04 2.98 2.92 1bweA14 TYR 2 HD2 0.01 0.01 -0.18 -0.04 7.15 6.96 1bweA14 TYR 2 HE2 0.03 0.06 -0.13 -0.04 6.85 6.77 1bweA14 VAL 3 H 0.14 0.81 0.36 -0.55 8.24 9.00 1bweA14 VAL 3 HA 0.09 0.12 0.76 -0.75 4.13 4.35 1bweA14 VAL 3 HB 0.03 -0.01 -0.39 -0.04 2.12 1.72 1bweA14 VAL 3 HG13 0.12 0.02 -0.36 -0.04 0.97 0.71 1bweA14 VAL 3 HG23 0.13 0.05 0.03 -0.04 0.95 1.11 1bweA14 ILE 4 H 0.03 0.19 0.18 -0.55 8.25 8.10 1bweA14 ILE 4 HA -0.08 0.12 0.70 -0.75 4.18 4.16 1bweA14 ILE 4 HB -0.20 0.09 0.05 -0.04 1.89 1.78 1bweA14 ILE 4 HG12 -0.08 0.02 -0.19 -0.04 1.49 1.20 1bweA14 ILE 4 HG13 -0.03 -0.11 -0.20 -0.04 1.21 0.83 1bweA14 ILE 4 HG23 -0.23 -0.02 -0.14 -0.04 0.93 0.50 1bweA14 ILE 4 HD13 -0.03 -0.02 -0.29 -0.04 0.88 0.49 1bweA14 THR 5 H -0.19 0.28 0.16 -0.55 8.28 7.97 1bweA14 THR 5 HA -0.67 0.15 0.80 -0.75 4.39 3.92 1bweA14 THR 5 HB -0.75 -0.09 0.12 -0.04 4.32 3.56 1bweA14 THR 5 HG23 0.14 0.01 -0.25 -0.04 1.22 1.08 1bweA14 GLU 6 H -1.59 0.14 0.15 -0.55 8.60 6.76 1bweA14 GLU 6 HA -0.67 0.03 0.40 -0.75 4.29 3.30 1bweA14 GLU 6 HB2 -1.22 -0.02 0.17 -0.04 2.09 0.99 1bweA14 GLU 6 HB3 -2.06 0.04 0.11 -0.04 1.99 0.03 1bweA14 GLU 6 HG2 -0.08 0.05 -0.08 -0.04 2.34 2.18 1bweA14 GLU 6 HG3 -0.16 -0.01 0.04 -0.04 2.34 2.18 1bweA14 PRO 7 HA -0.07 0.09 0.25 -0.51 4.44 4.20 1bweA14 PRO 7 HB2 -0.01 -0.02 -0.06 -0.04 2.28 2.15 1bweA14 PRO 7 HB3 0.05 0.06 0.06 -0.04 2.02 2.14 1bweA14 PRO 7 HG2 0.21 0.10 0.01 -0.04 2.03 2.32 1bweA14 PRO 7 HG3 0.18 0.02 0.03 -0.04 2.03 2.22 1bweA14 PRO 7 HD2 -0.30 0.16 -0.17 -0.04 3.68 3.33 1bweA14 PRO 7 HD3 -1.06 0.01 -0.01 -0.04 3.65 2.54 1bweA14 CYS 8 H -0.23 0.56 -0.25 -0.55 8.50 8.03 1bweA14 CYS 8 HA -0.09 0.03 0.52 -0.75 4.58 4.29 1bweA14 CYS 8 HB2 -0.15 -0.10 0.05 -0.04 2.97 2.73 1bweA14 CYS 8 HB3 -0.22 0.13 -0.00 -0.04 2.97 2.83 1bweA14 ILE 9 H -0.18 0.49 -0.17 -0.55 8.25 7.83 1bweA14 ILE 9 HA -0.09 -0.02 0.25 -0.75 4.18 3.57 1bweA14 ILE 9 HB -0.09 0.14 0.17 -0.04 1.89 2.07 1bweA14 ILE 9 HG12 -0.08 -0.05 -0.13 -0.04 1.49 1.20 1bweA14 ILE 9 HG13 -0.23 -0.05 -0.03 -0.04 1.21 0.86 1bweA14 ILE 9 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1bweA14 ILE 9 HD13 -0.07 -0.02 0.01 -0.04 0.88 0.77 1bweA14 GLY 10 H -0.03 0.31 0.31 -0.55 8.43 8.47 1bweA14 GLY 10 HA2 -0.00 0.01 0.42 -0.51 4.01 3.93 1bweA14 GLY 10 HA3 -0.01 0.08 0.36 -0.51 4.01 3.93 1bweA14 THR 11 H 0.00 0.36 0.15 -0.55 8.28 8.24 1bweA14 THR 11 HA 0.01 0.00 -0.08 -0.75 4.39 3.57 1bweA14 THR 11 HB 0.02 0.07 -0.16 -0.04 4.32 4.21 1bweA14 THR 11 HG23 0.02 0.00 -0.08 -0.04 1.22 1.13 1bweA14 LYS 12 H 0.03 0.51 0.35 -0.55 8.42 8.75 1bweA14 LYS 12 HA 0.13 0.06 0.80 -0.75 4.32 4.56 1bweA14 LYS 12 HB2 0.04 0.01 0.12 -0.04 1.87 2.00 1bweA14 LYS 12 HB3 0.07 -0.00 -0.03 -0.04 1.79 1.78 1bweA14 LYS 12 HG2 0.05 0.06 -0.19 -0.04 1.46 1.34 1bweA14 LYS 12 HG3 0.03 -0.02 -0.21 -0.04 1.46 1.22 1bweA14 LYS 12 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 1bweA14 LYS 12 HD3 0.06 0.00 -0.05 -0.04 1.68 1.65 1bweA14 LYS 12 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1bweA14 LYS 12 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 1bweA14 CYS 13 H 0.16 0.28 0.10 -0.55 8.50 8.49 1bweA14 CYS 13 HA -0.02 0.14 0.59 -0.75 4.58 4.53 1bweA14 CYS 13 HB2 -0.02 0.15 -0.03 -0.04 2.97 3.03 1bweA14 CYS 13 HB3 -0.00 -0.03 -0.03 -0.04 2.97 2.86 1bweA14 ALA 14 H -0.11 0.17 0.01 -0.55 8.40 7.92 1bweA14 ALA 14 HA -0.37 0.18 0.76 -0.75 4.34 4.15 1bweA14 ALA 14 HB3 -0.11 0.04 0.07 -0.04 1.41 1.37 1bweA14 SER 15 H -0.15 0.18 0.07 -0.55 8.46 8.01 1bweA14 SER 15 HA -0.11 0.11 0.34 -0.75 4.49 4.08 1bweA14 SER 15 HB2 -0.12 0.06 0.15 -0.04 3.95 4.00 1bweA14 SER 15 HB3 -0.09 0.17 -0.04 -0.04 3.93 3.93 1bweA14 CYS 16 H -0.22 0.61 0.05 -0.55 8.50 8.40 1bweA14 CYS 16 HA -0.15 0.07 0.36 -0.75 4.58 4.10 1bweA14 CYS 16 HB2 -0.17 -0.05 -0.02 -0.04 2.97 2.69 1bweA14 CYS 16 HB3 -0.16 0.06 0.06 -0.04 2.97 2.89 1bweA14 VAL 17 H -0.32 0.01 -0.70 -0.55 8.24 6.68 1bweA14 VAL 17 HA -0.20 0.10 0.36 -0.75 4.13 3.64 1bweA14 VAL 17 HB -0.22 -0.18 0.03 -0.04 2.12 1.70 1bweA14 VAL 17 HG13 -0.08 0.04 -0.09 -0.04 0.97 0.80 1bweA14 VAL 17 HG23 -0.64 0.04 -0.05 -0.04 0.95 0.26 1bweA14 GLU 18 H -0.13 -0.01 -0.18 -0.55 8.60 7.73 1bweA14 GLU 18 HA -0.07 0.12 0.19 -0.75 4.29 3.78 1bweA14 GLU 18 HB2 -0.06 0.07 0.16 -0.04 2.09 2.22 1bweA14 GLU 18 HB3 -0.07 -0.03 0.06 -0.04 1.99 1.91 1bweA14 GLU 18 HG2 -0.08 0.18 -0.02 -0.04 2.34 2.38 1bweA14 GLU 18 HG3 -0.06 0.05 0.06 -0.04 2.34 2.35 1bweA14 VAL 19 H -0.10 0.41 -0.55 -0.55 8.24 7.46 1bweA14 VAL 19 HA -0.06 0.14 0.61 -0.75 4.13 4.06 1bweA14 VAL 19 HB -0.08 0.08 -0.29 -0.04 2.12 1.79 1bweA14 VAL 19 HG13 -0.11 -0.01 -0.19 -0.04 0.97 0.62 1bweA14 VAL 19 HG23 -0.07 -0.02 -0.06 -0.04 0.95 0.76 1bweA14 CYS 20 H -0.10 0.27 0.16 -0.55 8.50 8.29 1bweA14 CYS 20 HA -0.08 0.07 0.25 -0.75 4.58 4.07 1bweA14 CYS 20 HB2 -0.11 0.12 0.17 -0.04 2.97 3.12 1bweA14 CYS 20 HB3 -0.09 -0.02 0.25 -0.04 2.97 3.07 1bweA14 PRO 21 HA -0.03 0.15 0.36 -0.51 4.44 4.40 1bweA14 PRO 21 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 1bweA14 PRO 21 HB3 -0.03 0.07 0.13 -0.04 2.02 2.15 1bweA14 PRO 21 HG2 -0.03 -0.04 0.09 -0.04 2.03 2.02 1bweA14 PRO 21 HG3 -0.04 0.08 0.09 -0.04 2.03 2.13 1bweA14 PRO 21 HD2 -0.06 -0.06 0.23 -0.04 3.68 3.75 1bweA14 PRO 21 HD3 -0.06 0.29 0.24 -0.04 3.65 4.07 1bweA14 VAL 22 H -0.04 -0.01 -0.27 -0.55 8.24 7.36 1bweA14 VAL 22 HA -0.02 0.25 0.73 -0.75 4.13 4.33 1bweA14 VAL 22 HB -0.02 0.07 0.12 -0.04 2.12 2.25 1bweA14 VAL 22 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.85 1bweA14 VAL 22 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 1bweA14 ASP 23 H -0.05 0.34 -0.33 -0.55 8.40 7.81 1bweA14 ASP 23 HA -0.08 0.02 0.35 -0.75 4.63 4.16 1bweA14 ASP 23 HB2 -0.03 0.07 -0.04 -0.04 2.71 2.67 1bweA14 ASP 23 HB3 -0.02 0.10 -0.12 -0.04 2.70 2.62 1bweA14 CYS 24 H -0.12 -0.00 -0.17 -0.55 8.50 7.67 1bweA14 CYS 24 HA -0.05 0.28 0.78 -0.75 4.58 4.83 1bweA14 CYS 24 HB2 -0.08 -0.05 0.20 -0.04 2.97 3.00 1bweA14 CYS 24 HB3 -0.05 0.20 -0.17 -0.04 2.97 2.91 1bweA14 ILE 25 H -0.41 0.23 -0.28 -0.55 8.25 7.24 1bweA14 ILE 25 HA -0.15 0.18 0.77 -0.75 4.18 4.22 1bweA14 ILE 25 HB 0.02 -0.00 -0.11 -0.04 1.89 1.75 1bweA14 ILE 25 HG12 -0.14 0.19 0.01 -0.04 1.49 1.51 1bweA14 ILE 25 HG13 -0.14 -0.21 0.02 -0.04 1.21 0.84 1bweA14 ILE 25 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.61 1bweA14 ILE 25 HD13 -0.11 0.04 0.09 -0.04 0.88 0.86 1bweA14 HIS 26 H -0.05 0.67 0.26 -0.55 8.41 8.75 1bweA14 HIS 26 HA -0.03 0.14 0.76 -0.75 4.63 4.75 1bweA14 HIS 26 HB2 0.18 0.07 0.01 -0.04 3.26 3.48 1bweA14 HIS 26 HB3 0.08 0.04 0.10 -0.04 3.20 3.38 1bweA14 HIS 26 HD2 -0.75 0.10 -0.17 -0.04 6.97 6.11 1bweA14 HIS 26 HE1 -0.09 0.12 -0.00 -0.04 7.75 7.74 1bweA14 GLU 27 H -0.09 0.19 0.19 -0.55 8.60 8.34 1bweA14 GLU 27 HA -0.36 0.28 0.98 -0.75 4.29 4.43 1bweA14 GLU 27 HB2 -0.15 0.04 0.06 -0.04 2.09 2.00 1bweA14 GLU 27 HB3 -0.15 -0.28 0.11 -0.04 1.99 1.63 1bweA14 GLU 27 HG2 -0.77 0.09 -0.06 -0.04 2.34 1.56 1bweA14 GLU 27 HG3 -1.14 -0.06 -0.28 -0.04 2.34 0.81 1bweA14 GLY 28 H 0.03 0.27 0.28 -0.55 8.43 8.47 1bweA14 GLY 28 HA2 0.14 0.23 0.63 -0.51 4.01 4.50 1bweA14 GLY 28 HA3 0.26 0.05 0.36 -0.51 4.01 4.18 1bweA14 GLU 29 H -0.01 0.09 0.11 -0.55 8.60 8.25 1bweA14 GLU 29 HA 0.01 0.07 0.27 -0.75 4.29 3.88 1bweA14 GLU 29 HB2 0.03 -0.02 -0.17 -0.04 2.09 1.89 1bweA14 GLU 29 HB3 0.04 0.15 0.24 -0.04 1.99 2.38 1bweA14 GLU 29 HG2 0.02 0.01 0.03 -0.04 2.34 2.37 1bweA14 GLU 29 HG3 0.02 -0.01 0.15 -0.04 2.34 2.47 1bweA14 ASP 30 H 0.06 -0.13 -0.22 -0.55 8.40 7.56 1bweA14 ASP 30 HA 0.03 0.14 0.76 -0.75 4.63 4.81 1bweA14 ASP 30 HB2 0.08 -0.00 -0.04 -0.04 2.71 2.70 1bweA14 ASP 30 HB3 0.10 0.12 -0.13 -0.04 2.70 2.74 1bweA14 GLN 31 H -0.03 0.13 0.24 -0.55 8.47 8.26 1bweA14 GLN 31 HA -0.06 0.14 0.38 -0.75 4.36 4.07 1bweA14 GLN 31 HB2 -0.29 0.03 -0.06 -0.04 2.15 1.79 1bweA14 GLN 31 HB3 -0.17 0.04 -0.25 -0.04 2.02 1.60 1bweA14 GLN 31 HG2 -0.08 -0.05 -0.32 -0.04 2.40 1.90 1bweA14 GLN 31 HG3 -0.41 -0.02 -0.20 -0.04 2.39 1.72 1bweA14 GLN 31 HE21 -1.12 0.55 -0.10 -0.04 6.97 6.26 1bweA14 GLN 31 HE22 -0.55 0.05 -0.22 -0.04 7.69 6.93 1bweA14 TYR 32 H -0.07 0.11 0.06 -0.55 8.29 7.84 1bweA14 TYR 32 HA -0.12 0.30 0.96 -0.75 4.56 4.94 1bweA14 TYR 32 HB2 -0.16 -0.05 0.04 -0.04 3.06 2.85 1bweA14 TYR 32 HB3 -0.15 -0.04 -0.04 -0.04 2.98 2.71 1bweA14 TYR 32 HD2 -0.10 -0.11 -0.17 -0.04 7.15 6.73 1bweA14 TYR 32 HE2 -0.07 0.08 -0.15 -0.04 6.85 6.67 1bweA14 TYR 33 H -0.04 0.68 0.24 -0.55 8.29 8.63 1bweA14 TYR 33 HA 0.02 0.05 0.73 -0.75 4.56 4.60 1bweA14 TYR 33 HB2 -0.17 -0.03 -0.18 -0.04 3.06 2.64 1bweA14 TYR 33 HB3 0.10 0.10 -0.10 -0.04 2.98 3.04 1bweA14 TYR 33 HD2 -0.22 -0.06 -0.22 -0.04 7.15 6.61 1bweA14 TYR 33 HE2 0.07 -0.09 -0.08 -0.04 6.85 6.72 1bweA14 ILE 34 H 0.11 0.07 0.14 -0.55 8.25 8.02 1bweA14 ILE 34 HA -0.00 0.28 0.92 -0.75 4.18 4.63 1bweA14 ILE 34 HB 0.06 -0.09 0.00 -0.04 1.89 1.83 1bweA14 ILE 34 HG12 -0.05 0.02 -0.09 -0.04 1.49 1.33 1bweA14 ILE 34 HG13 -0.01 -0.08 -0.13 -0.04 1.21 0.94 1bweA14 ILE 34 HG23 0.04 -0.01 -0.31 -0.04 0.93 0.60 1bweA14 ILE 34 HD13 -0.04 -0.03 -0.22 -0.04 0.88 0.55 1bweA14 ASP 35 H -0.09 0.63 0.30 -0.55 8.40 8.69 1bweA14 ASP 35 HA 0.24 0.29 0.81 -0.75 4.63 5.21 1bweA14 ASP 35 HB2 -0.73 0.10 0.16 -0.04 2.71 2.19 1bweA14 ASP 35 HB3 -0.12 -0.15 0.23 -0.04 2.70 2.62 1bweA14 PRO 36 HA 0.05 0.10 0.36 -0.51 4.44 4.44 1bweA14 PRO 36 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 1bweA14 PRO 36 HB3 0.03 0.08 -0.02 -0.04 2.02 2.07 1bweA14 PRO 36 HG2 0.10 -0.00 0.06 -0.04 2.03 2.15 1bweA14 PRO 36 HG3 0.11 0.03 -0.02 -0.04 2.03 2.11 1bweA14 PRO 36 HD2 0.27 0.17 0.21 -0.04 3.68 4.29 1bweA14 PRO 36 HD3 0.21 0.29 0.18 -0.04 3.65 4.29 1bweA14 ASP 37 H 0.08 0.08 -0.29 -0.55 8.40 7.72 1bweA14 ASP 37 HA 0.03 0.15 0.43 -0.75 4.63 4.49 1bweA14 ASP 37 HB2 0.06 0.00 0.01 -0.04 2.71 2.74 1bweA14 ASP 37 HB3 0.04 0.03 0.04 -0.04 2.70 2.77 1bweA14 VAL 38 H 0.02 0.00 -0.24 -0.55 8.24 7.47 1bweA14 VAL 38 HA 0.01 0.15 0.67 -0.75 4.13 4.21 1bweA14 VAL 38 HB -0.04 -0.02 0.11 -0.04 2.12 2.12 1bweA14 VAL 38 HG13 -0.01 -0.00 -0.00 -0.04 0.97 0.91 1bweA14 VAL 38 HG23 -0.02 -0.01 -0.00 -0.04 0.95 0.87 1bweA14 CYS 39 H 0.02 0.44 -0.13 -0.55 8.50 8.28 1bweA14 CYS 39 HA 0.00 -0.11 0.46 -0.75 4.58 4.18 1bweA14 CYS 39 HB2 0.03 0.05 0.09 -0.04 2.97 3.11 1bweA14 CYS 39 HB3 0.07 0.21 0.22 -0.04 2.97 3.42 1bweA14 ILE 40 H 0.02 0.04 0.18 -0.55 8.25 7.94 1bweA14 ILE 40 HA 0.04 0.27 0.65 -0.75 4.18 4.39 1bweA14 ILE 40 HB 0.02 0.02 0.19 -0.04 1.89 2.08 1bweA14 ILE 40 HG12 -0.00 -0.01 0.11 -0.04 1.49 1.55 1bweA14 ILE 40 HG13 0.01 -0.14 -0.01 -0.04 1.21 1.02 1bweA14 ILE 40 HG23 0.01 0.09 -0.00 -0.04 0.93 0.99 1bweA14 ILE 40 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 1bweA14 ASP 41 H 0.11 0.18 -0.51 -0.55 8.40 7.64 1bweA14 ASP 41 HA 0.32 -0.10 0.25 -0.75 4.63 4.35 1bweA14 ASP 41 HB2 0.09 0.11 -0.21 -0.04 2.71 2.66 1bweA14 ASP 41 HB3 0.14 -0.03 0.15 -0.04 2.70 2.92 1bweA14 CYS 42 H 0.02 -0.02 -0.33 -0.55 8.50 7.62 1bweA14 CYS 42 HA 0.02 0.20 0.45 -0.75 4.58 4.49 1bweA14 CYS 42 HB2 -0.02 0.05 0.07 -0.04 2.97 3.03 1bweA14 CYS 42 HB3 -0.02 -0.02 0.02 -0.04 2.97 2.91 1bweA14 GLY 43 H -0.13 -0.04 -0.26 -0.55 8.43 7.45 1bweA14 GLY 43 HA2 -0.60 -0.02 0.20 -0.51 4.01 3.08 1bweA14 GLY 43 HA3 -0.09 0.18 0.57 -0.51 4.01 4.16 1bweA14 ALA 44 H -0.12 0.16 0.06 -0.55 8.40 7.95 1bweA14 ALA 44 HA -0.08 0.09 0.34 -0.75 4.34 3.94 1bweA14 ALA 44 HB3 -0.09 0.08 -0.08 -0.04 1.41 1.28 1bweA14 CYS 45 H -0.20 0.69 -0.01 -0.55 8.50 8.43 1bweA14 CYS 45 HA -0.14 0.10 0.31 -0.75 4.58 4.10 1bweA14 CYS 45 HB2 -0.16 -0.03 0.02 -0.04 2.97 2.76 1bweA14 CYS 45 HB3 -0.16 0.10 0.10 -0.04 2.97 2.97 1bweA14 GLU 46 H -0.26 0.02 -0.50 -0.55 8.60 7.32 1bweA14 GLU 46 HA -0.14 0.02 0.36 -0.75 4.29 3.78 1bweA14 GLU 46 HB2 -0.06 0.26 -0.01 -0.04 2.09 2.24 1bweA14 GLU 46 HB3 -0.15 -0.06 -0.08 -0.04 1.99 1.65 1bweA14 GLU 46 HG2 0.00 0.13 -0.21 -0.04 2.34 2.23 1bweA14 GLU 46 HG3 0.17 0.08 -0.09 -0.04 2.34 2.46 1bweA14 ALA 47 H -0.09 -0.08 -0.26 -0.55 8.40 7.43 1bweA14 ALA 47 HA -0.03 0.12 0.43 -0.75 4.34 4.10 1bweA14 ALA 47 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1bweA14 VAL 48 H -0.09 0.35 -0.36 -0.55 8.24 7.60 1bweA14 VAL 48 HA -0.06 0.07 0.36 -0.75 4.13 3.74 1bweA14 VAL 48 HB -0.10 -0.03 -0.03 -0.04 2.12 1.91 1bweA14 VAL 48 HG13 -0.09 0.00 -0.37 -0.04 0.97 0.47 1bweA14 VAL 48 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.69 1bweA14 CYS 49 H -0.10 0.49 -0.11 -0.55 8.50 8.23 1bweA14 CYS 49 HA -0.09 0.05 0.56 -0.75 4.58 4.35 1bweA14 CYS 49 HB2 -0.11 0.05 0.15 -0.04 2.97 3.02 1bweA14 CYS 49 HB3 -0.10 -0.08 0.23 -0.04 2.97 2.98 1bweA14 PRO 50 HA -0.03 0.17 0.24 -0.51 4.44 4.31 1bweA14 PRO 50 HB2 -0.02 0.02 -0.04 -0.04 2.28 2.20 1bweA14 PRO 50 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 1bweA14 PRO 50 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 1bweA14 PRO 50 HG3 -0.04 0.05 0.11 -0.04 2.03 2.11 1bweA14 PRO 50 HD2 -0.06 -0.01 0.22 -0.04 3.68 3.79 1bweA14 PRO 50 HD3 -0.06 0.27 0.36 -0.04 3.65 4.18 1bweA14 VAL 51 H -0.04 -0.06 -0.57 -0.55 8.24 7.02 1bweA14 VAL 51 HA 0.01 0.18 0.63 -0.75 4.13 4.19 1bweA14 VAL 51 HB 0.01 0.06 0.00 -0.04 2.12 2.14 1bweA14 VAL 51 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.84 1bweA14 VAL 51 HG23 -0.02 -0.03 -0.32 -0.04 0.95 0.54 1bweA14 SER 52 H -0.05 0.43 -0.23 -0.55 8.46 8.07 1bweA14 SER 52 HA -0.11 0.08 0.40 -0.75 4.49 4.10 1bweA14 SER 52 HB2 0.02 0.10 0.07 -0.04 3.95 4.10 1bweA14 SER 52 HB3 -0.07 -0.06 0.12 -0.04 3.93 3.87 1bweA14 ALA 53 H -0.11 0.03 -0.10 -0.55 8.40 7.68 1bweA14 ALA 53 HA 0.03 0.17 0.46 -0.75 4.34 4.25 1bweA14 ALA 53 HB3 -0.10 0.00 -0.05 -0.04 1.41 1.21 1bweA14 ILE 54 H -0.27 0.02 -0.28 -0.55 8.25 7.18 1bweA14 ILE 54 HA -0.10 0.26 0.71 -0.75 4.18 4.29 1bweA14 ILE 54 HB -0.13 -0.07 -0.02 -0.04 1.89 1.63 1bweA14 ILE 54 HG12 -0.12 -0.01 -0.17 -0.04 1.49 1.16 1bweA14 ILE 54 HG13 -0.14 -0.04 -0.01 -0.04 1.21 0.98 1bweA14 ILE 54 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.68 1bweA14 ILE 54 HD13 -0.13 -0.03 -0.28 -0.04 0.88 0.40 1bweA14 TYR 55 H 0.11 0.61 0.32 -0.55 8.29 8.78 1bweA14 TYR 55 HA 0.23 0.14 0.66 -0.75 4.56 4.83 1bweA14 TYR 55 HB2 0.17 0.02 -0.10 -0.04 3.06 3.10 1bweA14 TYR 55 HB3 0.25 -0.06 0.02 -0.04 2.98 3.14 1bweA14 TYR 55 HD2 0.22 -0.04 -0.10 -0.04 7.15 7.18 1bweA14 TYR 55 HE2 0.16 -0.05 -0.05 -0.04 6.85 6.88 1bweA14 HIS 56 H 0.14 0.15 0.13 -0.55 8.41 8.29 1bweA14 HIS 56 HA -0.39 0.25 0.85 -0.75 4.63 4.59 1bweA14 HIS 56 HB2 -1.36 0.03 0.10 -0.04 3.26 1.99 1bweA14 HIS 56 HB3 -1.48 -0.15 0.06 -0.04 3.20 1.59 1bweA14 HIS 56 HD2 -0.76 -0.12 -0.18 -0.04 6.97 5.86 1bweA14 HIS 56 HE1 -0.14 -0.00 0.03 -0.04 7.75 7.59 1bweA14 GLU 57 H -0.53 0.62 0.22 -0.55 8.60 8.36 1bweA14 GLU 57 HA 0.01 0.03 0.36 -0.75 4.29 3.94 1bweA14 GLU 57 HB2 -0.25 0.03 0.10 -0.04 2.09 1.93 1bweA14 GLU 57 HB3 -0.04 0.01 -0.01 -0.04 1.99 1.91 1bweA14 GLU 57 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 1bweA14 GLU 57 HG3 -0.15 0.15 -0.08 -0.04 2.34 2.22 1bweA14 ASP 58 H -0.14 0.11 -0.25 -0.55 8.40 7.58 1bweA14 ASP 58 HA 0.11 0.09 0.37 -0.75 4.63 4.43 1bweA14 ASP 58 HB2 0.17 0.01 0.06 -0.04 2.71 2.92 1bweA14 ASP 58 HB3 0.25 -0.04 0.02 -0.04 2.70 2.89 1bweA14 PHE 59 H 0.16 0.26 -0.45 -0.55 8.34 7.75 1bweA14 PHE 59 HA 0.04 0.04 0.17 -0.75 4.62 4.12 1bweA14 PHE 59 HB2 0.17 -0.02 0.11 -0.04 3.15 3.38 1bweA14 PHE 59 HB3 0.05 0.02 -0.01 -0.04 3.06 3.09 1bweA14 PHE 59 HD2 0.11 -0.01 -0.08 -0.04 7.28 7.26 1bweA14 PHE 59 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.30 1bweA14 PHE 59 HZ -0.14 0.03 -0.01 -0.04 7.32 7.15 1bweA14 VAL 60 H 0.22 0.30 -0.26 -0.55 8.24 7.95 1bweA14 VAL 60 HA 0.15 0.02 0.34 -0.75 4.13 3.89 1bweA14 VAL 60 HB 0.20 0.13 -0.03 -0.04 2.12 2.37 1bweA14 VAL 60 HG13 0.39 -0.00 -0.31 -0.04 0.97 1.01 1bweA14 VAL 60 HG23 0.31 0.01 -0.18 -0.04 0.95 1.05 1bweA14 PRO 61 HA -0.00 0.14 0.44 -0.51 4.44 4.50 1bweA14 PRO 61 HB2 -0.22 -0.15 0.07 -0.04 2.28 1.94 1bweA14 PRO 61 HB3 -0.15 0.04 0.14 -0.04 2.02 2.00 1bweA14 PRO 61 HG2 -0.36 0.03 0.10 -0.04 2.03 1.75 1bweA14 PRO 61 HG3 -0.15 0.12 0.13 -0.04 2.03 2.09 1bweA14 PRO 61 HD2 0.20 0.00 0.20 -0.04 3.68 4.03 1bweA14 PRO 61 HD3 -0.04 0.27 0.24 -0.04 3.65 4.08 1bweA14 GLU 62 H 0.01 0.21 0.19 -0.55 8.60 8.47 1bweA14 GLU 62 HA 0.06 0.13 0.39 -0.75 4.29 4.12 1bweA14 GLU 62 HB2 -0.00 -0.04 0.19 -0.04 2.09 2.19 1bweA14 GLU 62 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 1bweA14 GLU 62 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 1bweA14 GLU 62 HG3 0.03 0.03 0.08 -0.04 2.34 2.44 1bweA14 GLU 63 H -0.02 0.09 -0.20 -0.55 8.60 7.92 1bweA14 GLU 63 HA 0.04 0.08 0.42 -0.75 4.29 4.09 1bweA14 GLU 63 HB2 -0.24 -0.01 0.03 -0.04 2.09 1.82 1bweA14 GLU 63 HB3 -0.02 0.05 0.02 -0.04 1.99 2.00 1bweA14 GLU 63 HG2 -0.10 0.05 0.03 -0.04 2.34 2.28 1bweA14 GLU 63 HG3 -0.04 0.02 0.06 -0.04 2.34 2.33 1bweA14 TRP 64 H 0.23 0.36 -0.33 -0.55 7.97 7.69 1bweA14 TRP 64 HA 0.20 0.05 0.63 -0.75 4.62 4.74 1bweA14 TRP 64 HB2 0.13 0.15 0.07 -0.04 3.23 3.53 1bweA14 TRP 64 HB3 0.28 -0.07 0.11 -0.04 3.23 3.51 1bweA14 TRP 64 HD1 0.21 0.07 -0.21 -0.04 7.22 7.25 1bweA14 TRP 64 HE1 0.16 0.04 -0.01 -0.04 10.20 10.35 1bweA14 TRP 64 HE3 0.05 0.03 0.02 -0.04 7.59 7.66 1bweA14 TRP 64 HZ2 0.06 0.03 -0.01 -0.04 7.44 7.48 1bweA14 TRP 64 HZ3 0.06 0.08 -0.00 -0.04 7.13 7.22 1bweA14 TRP 64 HH2 0.05 0.05 -0.00 -0.04 7.19 7.25 1bweA14 LYS 65 H 0.20 0.35 -0.22 -0.55 8.42 8.20 1bweA14 LYS 65 HA 0.18 0.02 0.45 -0.75 4.32 4.22 1bweA14 LYS 65 HB2 0.10 0.16 0.16 -0.04 1.87 2.24 1bweA14 LYS 65 HB3 0.09 -0.06 0.07 -0.04 1.79 1.85 1bweA14 LYS 65 HG2 0.12 0.03 -0.03 -0.04 1.46 1.54 1bweA14 LYS 65 HG3 0.13 0.13 -0.43 -0.04 1.46 1.25 1bweA14 LYS 65 HD2 0.07 -0.12 0.01 -0.04 1.69 1.60 1bweA14 LYS 65 HD3 0.07 -0.08 0.00 -0.04 1.68 1.63 1bweA14 LYS 65 HE2 0.07 -0.12 0.02 -0.04 2.99 2.91 1bweA14 LYS 65 HE3 0.09 0.15 0.03 -0.04 2.99 3.21 1bweA14 SER 66 H 0.11 0.26 -0.58 -0.55 8.46 7.71 1bweA14 SER 66 HA -0.00 0.06 0.48 -0.75 4.49 4.26 1bweA14 SER 66 HB2 -0.18 -0.01 0.03 -0.04 3.95 3.75 1bweA14 SER 66 HB3 -0.03 0.06 0.13 -0.04 3.93 4.05 1bweA14 TYR 67 H 0.08 0.41 -0.15 -0.55 8.29 8.08 1bweA14 TYR 67 HA 0.12 0.02 0.45 -0.75 4.56 4.40 1bweA14 TYR 67 HB2 0.05 0.16 0.13 -0.04 3.06 3.36 1bweA14 TYR 67 HB3 0.08 0.07 0.13 -0.04 2.98 3.22 1bweA14 TYR 67 HD2 0.00 0.07 0.12 -0.04 7.15 7.30 1bweA14 TYR 67 HE2 -0.25 0.03 0.03 -0.04 6.85 6.62 1bweA14 ILE 68 H 0.20 0.21 -0.35 -0.55 8.25 7.76 1bweA14 ILE 68 HA 0.16 0.02 0.54 -0.75 4.18 4.14 1bweA14 ILE 68 HB 0.12 0.14 0.24 -0.04 1.89 2.34 1bweA14 ILE 68 HG12 0.12 0.23 0.06 -0.04 1.49 1.85 1bweA14 ILE 68 HG13 0.09 -0.10 0.03 -0.04 1.21 1.20 1bweA14 ILE 68 HG23 0.06 0.00 -0.08 -0.04 0.93 0.87 1bweA14 ILE 68 HD13 0.21 0.02 -0.16 -0.04 0.88 0.90 1bweA14 GLN 69 H 0.08 0.61 -0.04 -0.55 8.47 8.58 1bweA14 GLN 69 HA 0.04 0.01 0.39 -0.75 4.36 4.04 1bweA14 GLN 69 HB2 0.03 0.02 0.15 -0.04 2.15 2.30 1bweA14 GLN 69 HB3 0.01 0.15 0.17 -0.04 2.02 2.31 1bweA14 GLN 69 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.37 1bweA14 GLN 69 HG3 -0.02 -0.01 -0.05 -0.04 2.39 2.27 1bweA14 GLN 69 HE21 -0.01 -0.05 0.12 -0.04 6.97 6.99 1bweA14 GLN 69 HE22 0.00 0.01 0.03 -0.04 7.69 7.70 1bweA14 LYS 70 H 0.09 0.44 -0.26 -0.55 8.42 8.13 1bweA14 LYS 70 HA -0.05 0.04 0.42 -0.75 4.32 3.97 1bweA14 LYS 70 HB2 0.05 0.03 0.08 -0.04 1.87 1.99 1bweA14 LYS 70 HB3 0.28 0.08 0.17 -0.04 1.79 2.28 1bweA14 LYS 70 HG2 0.26 -0.04 -0.05 -0.04 1.46 1.60 1bweA14 LYS 70 HG3 0.11 0.00 -0.22 -0.04 1.46 1.31 1bweA14 LYS 70 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.54 1bweA14 LYS 70 HD3 -0.22 -0.01 -0.03 -0.04 1.68 1.38 1bweA14 LYS 70 HE2 -0.23 0.01 0.01 -0.04 2.99 2.73 1bweA14 LYS 70 HE3 -0.41 0.01 -0.02 -0.04 2.99 2.53 1bweA14 ASN 71 H 0.26 0.76 0.03 -0.55 8.53 9.04 1bweA14 ASN 71 HA 0.39 -0.04 0.47 -0.75 4.76 4.84 1bweA14 ASN 71 HB2 0.23 0.11 0.29 -0.04 2.88 3.47 1bweA14 ASN 71 HB3 0.27 0.05 0.12 -0.04 2.79 3.19 1bweA14 ASN 71 HD21 0.36 0.50 0.14 -0.04 7.03 7.99 1bweA14 ASN 71 HD22 0.15 0.30 0.18 -0.04 7.74 8.32 1bweA14 ARG 72 H 0.12 0.58 -0.27 -0.55 8.46 8.35 1bweA14 ARG 72 HA 0.13 -0.06 0.38 -0.75 4.34 4.04 1bweA14 ARG 72 HB2 0.07 0.08 0.10 -0.04 1.90 2.12 1bweA14 ARG 72 HB3 0.04 0.13 0.22 -0.04 1.80 2.15 1bweA14 ARG 72 HG2 0.03 0.01 -0.03 -0.04 1.67 1.64 1bweA14 ARG 72 HG3 0.06 -0.05 0.02 -0.04 1.67 1.66 1bweA14 ARG 72 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 1bweA14 ARG 72 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.18 1bweA14 ASP 73 H -0.00 0.63 0.01 -0.55 8.40 8.49 1bweA14 ASP 73 HA -0.07 0.03 0.30 -0.75 4.63 4.15 1bweA14 ASP 73 HB2 -0.08 -0.01 0.15 -0.04 2.71 2.73 1bweA14 ASP 73 HB3 -0.15 0.07 0.25 -0.04 2.70 2.84 1bweA14 PHE 74 H -0.17 0.61 -0.19 -0.55 8.34 8.04 1bweA14 PHE 74 HA -0.49 -0.03 0.28 -0.75 4.62 3.62 1bweA14 PHE 74 HB2 -0.92 0.16 0.09 -0.04 3.15 2.44 1bweA14 PHE 74 HB3 -2.25 -0.04 -0.10 -0.04 3.06 0.63 1bweA14 PHE 74 HD2 -0.67 0.03 -0.12 -0.04 7.28 6.48 1bweA14 PHE 74 HE2 -0.69 -0.03 -0.03 -0.04 7.38 6.59 1bweA14 PHE 74 HZ -0.32 -0.07 0.01 -0.04 7.32 6.90 1bweA14 PHE 75 H -0.45 0.28 -0.26 -0.55 8.34 7.35 1bweA14 PHE 75 HA -0.00 0.10 0.63 -0.75 4.62 4.59 1bweA14 PHE 75 HB2 0.02 0.03 0.03 -0.04 3.15 3.19 1bweA14 PHE 75 HB3 -0.03 -0.03 0.10 -0.04 3.06 3.06 1bweA14 PHE 75 HD2 -0.05 0.07 0.01 -0.04 7.28 7.27 1bweA14 PHE 75 HE2 -0.08 0.04 -0.15 -0.04 7.38 7.15 1bweA14 PHE 75 HZ -0.01 -0.05 -0.16 -0.04 7.32 7.05 1bweA14 LYS 76 H -0.02 0.33 -0.25 -0.55 8.42 7.92 1bweA14 LYS 76 HA 0.04 0.05 0.74 -0.75 4.32 4.40 1bweA14 LYS 76 HB2 0.01 0.09 0.08 -0.04 1.87 2.01 1bweA14 LYS 76 HB3 0.00 -0.07 0.15 -0.04 1.79 1.84 1bweA14 LYS 76 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 1bweA14 LYS 76 HG3 0.04 -0.00 0.03 -0.04 1.46 1.49 1bweA14 LYS 76 HD2 0.09 0.13 0.03 -0.04 1.69 1.89 1bweA14 LYS 76 HD3 0.07 -0.08 -0.00 -0.04 1.68 1.63 1bweA14 LYS 76 HE2 0.10 0.01 -0.10 -0.04 2.99 2.96 1bweA14 LYS 76 HE3 0.18 -0.10 -0.30 -0.04 2.99 2.72 1bweA14 LYS 77 H 0.00 0.53 -0.23 -0.55 8.42 8.17 1bweA14 LYS 77 HA -0.05 0.11 0.49 -0.75 4.32 4.12 1bweA14 LYS 77 HB2 -0.11 0.25 -0.57 -0.04 1.87 1.40 1bweA14 LYS 77 HB3 -0.06 0.01 -0.09 -0.04 1.79 1.61 1bweA14 LYS 77 HG2 -0.12 0.00 -0.03 -0.04 1.46 1.27 1bweA14 LYS 77 HG3 -0.07 -0.08 0.02 -0.04 1.46 1.29 1bweA14 LYS 77 HD2 -0.10 -0.08 -0.00 -0.04 1.69 1.46 1bweA14 LYS 77 HD3 -0.08 -0.02 0.06 -0.04 1.68 1.60 1bweA14 LYS 77 HE2 -0.21 -0.02 -0.11 -0.04 2.99 2.60 1bweA14 LYS 77 HE3 -0.14 -0.11 -0.02 -0.04 2.99 2.68