============================================================================= 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 -7.687 -1.655 4.258 -99.200 -91.000 HIS 26 0.900 0.594 8.830 -5.104 -99.200 -91.000 TYR 32 0.840 2.596 1.847 -8.505 -99.200 -91.000 TYR 33 0.840 6.596 4.392 -0.272 -99.200 -91.000 TYR 55 0.840 -1.127 -8.262 5.076 -99.200 -91.000 HIS 56 0.900 -6.571 -0.482 9.278 -99.200 -91.000 PHE 59 1.000 -5.898 -6.092 10.692 -99.200 -91.000 TRP 64 1.040 7.968 -6.193 6.628 -99.200 -91.000 TRP6 64 1.020 6.733 -8.078 5.805 -99.200 -91.000 TYR 67 0.840 8.113 -0.732 3.142 -99.200 -91.000 PHE 74 1.000 7.936 7.825 -0.068 -99.200 -91.000 PHE 75 1.000 2.754 9.938 -0.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA19 ALA 1 HA 0.00 -0.10 0.25 -0.75 4.34 3.74 1bweA19 ALA 1 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 1bweA19 TYR 2 H 0.16 0.09 0.11 -0.55 8.29 8.09 1bweA19 TYR 2 HA -0.14 0.16 0.80 -0.75 4.56 4.62 1bweA19 TYR 2 HB2 -0.04 -0.09 0.04 -0.04 3.06 2.92 1bweA19 TYR 2 HB3 -0.05 -0.01 -0.15 -0.04 2.98 2.72 1bweA19 TYR 2 HD2 0.02 -0.06 -0.22 -0.04 7.15 6.85 1bweA19 TYR 2 HE2 0.03 0.06 -0.12 -0.04 6.85 6.79 1bweA19 VAL 3 H 0.04 0.83 0.30 -0.55 8.24 8.86 1bweA19 VAL 3 HA -0.02 0.08 0.87 -0.75 4.13 4.30 1bweA19 VAL 3 HB 0.01 0.01 -0.02 -0.04 2.12 2.07 1bweA19 VAL 3 HG13 -0.02 0.04 -0.03 -0.04 0.97 0.92 1bweA19 VAL 3 HG23 -0.02 0.03 -0.26 -0.04 0.95 0.66 1bweA19 ILE 4 H -0.13 0.11 0.17 -0.55 8.25 7.84 1bweA19 ILE 4 HA -0.20 0.03 0.39 -0.75 4.18 3.64 1bweA19 ILE 4 HB -0.18 0.01 0.08 -0.04 1.89 1.77 1bweA19 ILE 4 HG12 -0.38 0.01 -0.16 -0.04 1.49 0.92 1bweA19 ILE 4 HG13 -0.23 -0.04 -0.02 -0.04 1.21 0.88 1bweA19 ILE 4 HG23 -0.43 0.02 -0.09 -0.04 0.93 0.39 1bweA19 ILE 4 HD13 -0.16 -0.01 -0.13 -0.04 0.88 0.54 1bweA19 THR 5 H -0.36 0.17 0.08 -0.55 8.28 7.62 1bweA19 THR 5 HA -0.92 0.12 0.67 -0.75 4.39 3.50 1bweA19 THR 5 HB -0.84 -0.10 0.13 -0.04 4.32 3.47 1bweA19 THR 5 HG23 0.08 0.04 -0.22 -0.04 1.22 1.08 1bweA19 GLU 6 H -0.99 0.17 0.14 -0.55 8.60 7.37 1bweA19 GLU 6 HA -0.34 0.00 0.39 -0.75 4.29 3.59 1bweA19 GLU 6 HB2 -0.50 0.00 0.15 -0.04 2.09 1.70 1bweA19 GLU 6 HB3 -1.89 0.03 0.13 -0.04 1.99 0.22 1bweA19 GLU 6 HG2 -0.10 0.07 -0.15 -0.04 2.34 2.11 1bweA19 GLU 6 HG3 -0.06 -0.02 -0.01 -0.04 2.34 2.21 1bweA19 PRO 7 HA -0.08 0.09 0.24 -0.51 4.44 4.18 1bweA19 PRO 7 HB2 -0.06 0.00 -0.06 -0.04 2.28 2.12 1bweA19 PRO 7 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 1bweA19 PRO 7 HG2 0.15 0.10 0.01 -0.04 2.03 2.25 1bweA19 PRO 7 HG3 0.12 0.02 0.03 -0.04 2.03 2.16 1bweA19 PRO 7 HD2 -0.47 0.14 -0.22 -0.04 3.68 3.09 1bweA19 PRO 7 HD3 -1.34 0.02 0.01 -0.04 3.65 2.31 1bweA19 CYS 8 H -0.26 0.55 -0.29 -0.55 8.50 7.96 1bweA19 CYS 8 HA -0.11 0.04 0.52 -0.75 4.58 4.28 1bweA19 CYS 8 HB2 -0.18 -0.10 0.06 -0.04 2.97 2.70 1bweA19 CYS 8 HB3 -0.25 0.11 0.02 -0.04 2.97 2.80 1bweA19 ILE 9 H -0.16 0.52 -0.12 -0.55 8.25 7.94 1bweA19 ILE 9 HA -0.07 -0.17 0.15 -0.75 4.18 3.34 1bweA19 ILE 9 HB -0.07 0.19 0.16 -0.04 1.89 2.12 1bweA19 ILE 9 HG12 -0.03 0.00 0.00 -0.04 1.49 1.43 1bweA19 ILE 9 HG13 -0.09 -0.17 -0.01 -0.04 1.21 0.89 1bweA19 ILE 9 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.73 1bweA19 ILE 9 HD13 -0.18 0.00 -0.03 -0.04 0.88 0.63 1bweA19 GLY 10 H -0.02 0.00 -0.04 -0.55 8.43 7.82 1bweA19 GLY 10 HA2 -0.01 0.07 0.55 -0.51 4.01 4.11 1bweA19 GLY 10 HA3 -0.01 0.17 0.25 -0.51 4.01 3.91 1bweA19 THR 11 H -0.00 0.17 0.06 -0.55 8.28 7.96 1bweA19 THR 11 HA 0.01 0.05 0.40 -0.75 4.39 4.10 1bweA19 THR 11 HB 0.01 0.00 -0.06 -0.04 4.32 4.23 1bweA19 THR 11 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 1bweA19 LYS 12 H 0.02 0.69 0.19 -0.55 8.42 8.77 1bweA19 LYS 12 HA 0.05 0.07 0.26 -0.75 4.32 3.94 1bweA19 LYS 12 HB2 0.03 0.15 -0.12 -0.04 1.87 1.89 1bweA19 LYS 12 HB3 0.04 -0.05 0.02 -0.04 1.79 1.77 1bweA19 LYS 12 HG2 0.05 0.01 -0.01 -0.04 1.46 1.48 1bweA19 LYS 12 HG3 0.11 -0.06 -0.13 -0.04 1.46 1.34 1bweA19 LYS 12 HD2 0.03 0.17 0.19 -0.04 1.69 2.04 1bweA19 LYS 12 HD3 0.06 -0.01 0.04 -0.04 1.68 1.72 1bweA19 LYS 12 HE2 0.15 -0.04 0.00 -0.04 2.99 3.06 1bweA19 LYS 12 HE3 0.19 -0.10 0.06 -0.04 2.99 3.10 1bweA19 CYS 13 H 0.03 0.17 0.15 -0.55 8.50 8.30 1bweA19 CYS 13 HA 0.01 0.06 0.40 -0.75 4.58 4.28 1bweA19 CYS 13 HB2 0.00 0.10 0.03 -0.04 2.97 3.06 1bweA19 CYS 13 HB3 0.04 0.02 0.03 -0.04 2.97 3.03 1bweA19 ALA 14 H 0.13 0.54 0.45 -0.55 8.40 8.97 1bweA19 ALA 14 HA -0.41 -0.02 0.36 -0.75 4.34 3.52 1bweA19 ALA 14 HB3 -0.13 0.06 0.10 -0.04 1.41 1.40 1bweA19 SER 15 H -0.16 0.17 0.12 -0.55 8.46 8.05 1bweA19 SER 15 HA -0.10 0.08 0.36 -0.75 4.49 4.08 1bweA19 SER 15 HB2 -0.09 0.08 0.09 -0.04 3.95 3.99 1bweA19 SER 15 HB3 -0.08 0.06 -0.03 -0.04 3.93 3.84 1bweA19 CYS 16 H -0.17 0.67 -0.22 -0.55 8.50 8.23 1bweA19 CYS 16 HA -0.13 0.10 0.43 -0.75 4.58 4.23 1bweA19 CYS 16 HB2 -0.13 -0.04 -0.01 -0.04 2.97 2.75 1bweA19 CYS 16 HB3 -0.12 0.07 0.08 -0.04 2.97 2.97 1bweA19 VAL 17 H -0.39 0.08 -0.25 -0.55 8.24 7.14 1bweA19 VAL 17 HA -0.20 0.02 0.35 -0.75 4.13 3.56 1bweA19 VAL 17 HB -0.56 -0.00 0.02 -0.04 2.12 1.54 1bweA19 VAL 17 HG13 -0.53 -0.01 -0.04 -0.04 0.97 0.36 1bweA19 VAL 17 HG23 -0.10 0.02 0.00 -0.04 0.95 0.84 1bweA19 GLU 18 H -0.18 -0.02 -0.42 -0.55 8.60 7.43 1bweA19 GLU 18 HA -0.08 0.08 0.24 -0.75 4.29 3.77 1bweA19 GLU 18 HB2 -0.09 0.12 -0.00 -0.04 2.09 2.08 1bweA19 GLU 18 HB3 -0.07 0.05 0.11 -0.04 1.99 2.04 1bweA19 GLU 18 HG2 -0.07 0.06 0.02 -0.04 2.34 2.32 1bweA19 GLU 18 HG3 -0.10 0.01 -0.03 -0.04 2.34 2.18 1bweA19 VAL 19 H -0.11 0.25 -0.61 -0.55 8.24 7.22 1bweA19 VAL 19 HA -0.06 0.20 0.82 -0.75 4.13 4.34 1bweA19 VAL 19 HB -0.08 0.05 -0.15 -0.04 2.12 1.90 1bweA19 VAL 19 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.67 1bweA19 VAL 19 HG23 -0.06 -0.01 -0.01 -0.04 0.95 0.82 1bweA19 CYS 20 H -0.09 0.22 0.04 -0.55 8.50 8.12 1bweA19 CYS 20 HA -0.08 -0.01 0.25 -0.75 4.58 4.00 1bweA19 CYS 20 HB2 -0.10 0.00 0.07 -0.04 2.97 2.91 1bweA19 CYS 20 HB3 -0.09 0.01 0.14 -0.04 2.97 2.99 1bweA19 PRO 21 HA -0.03 0.13 0.37 -0.51 4.44 4.40 1bweA19 PRO 21 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 1bweA19 PRO 21 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1bweA19 PRO 21 HG2 -0.03 -0.02 0.06 -0.04 2.03 1.99 1bweA19 PRO 21 HG3 -0.03 0.11 0.11 -0.04 2.03 2.17 1bweA19 PRO 21 HD2 -0.05 -0.04 0.17 -0.04 3.68 3.72 1bweA19 PRO 21 HD3 -0.06 0.20 0.21 -0.04 3.65 3.96 1bweA19 VAL 22 H -0.04 -0.02 -0.46 -0.55 8.24 7.17 1bweA19 VAL 22 HA -0.02 0.20 0.69 -0.75 4.13 4.25 1bweA19 VAL 22 HB -0.01 0.06 0.11 -0.04 2.12 2.23 1bweA19 VAL 22 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 1bweA19 VAL 22 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 1bweA19 ASP 23 H -0.04 0.39 -0.20 -0.55 8.40 8.00 1bweA19 ASP 23 HA -0.09 -0.11 0.35 -0.75 4.63 4.03 1bweA19 ASP 23 HB2 -0.03 0.12 0.10 -0.04 2.71 2.86 1bweA19 ASP 23 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 1bweA19 CYS 24 H -0.15 -0.00 0.04 -0.55 8.50 7.84 1bweA19 CYS 24 HA -0.09 0.24 0.69 -0.75 4.58 4.67 1bweA19 CYS 24 HB2 -0.11 -0.07 0.28 -0.04 2.97 3.02 1bweA19 CYS 24 HB3 -0.06 0.24 -0.05 -0.04 2.97 3.06 1bweA19 ILE 25 H -0.46 0.18 -0.05 -0.55 8.25 7.36 1bweA19 ILE 25 HA -0.13 0.26 0.48 -0.75 4.18 4.03 1bweA19 ILE 25 HB -0.14 -0.04 0.02 -0.04 1.89 1.69 1bweA19 ILE 25 HG12 -0.17 -0.06 0.09 -0.04 1.49 1.32 1bweA19 ILE 25 HG13 -0.14 0.09 -0.17 -0.04 1.21 0.95 1bweA19 ILE 25 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.66 1bweA19 ILE 25 HD13 -0.11 0.03 -0.24 -0.04 0.88 0.52 1bweA19 HIS 26 H 0.18 0.63 0.01 -0.55 8.41 8.68 1bweA19 HIS 26 HA 0.26 0.11 0.84 -0.75 4.63 5.08 1bweA19 HIS 26 HB2 0.51 0.06 0.03 -0.04 3.26 3.82 1bweA19 HIS 26 HB3 0.33 0.12 -0.09 -0.04 3.20 3.53 1bweA19 HIS 26 HD2 -0.53 0.09 -0.15 -0.04 6.97 6.33 1bweA19 HIS 26 HE1 -0.01 0.07 -0.15 -0.04 7.75 7.61 1bweA19 GLU 27 H 0.16 0.14 0.10 -0.55 8.60 8.45 1bweA19 GLU 27 HA -0.13 0.11 0.34 -0.75 4.29 3.86 1bweA19 GLU 27 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 1bweA19 GLU 27 HB3 -0.04 0.03 -0.12 -0.04 1.99 1.82 1bweA19 GLU 27 HG2 -0.44 0.12 -0.15 -0.04 2.34 1.82 1bweA19 GLU 27 HG3 -1.11 -0.11 -0.14 -0.04 2.34 0.94 1bweA19 GLY 28 H 0.10 -0.01 -0.05 -0.55 8.43 7.92 1bweA19 GLY 28 HA2 0.17 0.14 0.49 -0.51 4.01 4.30 1bweA19 GLY 28 HA3 0.34 0.04 0.28 -0.51 4.01 4.17 1bweA19 GLU 29 H 0.22 0.06 0.12 -0.55 8.60 8.46 1bweA19 GLU 29 HA 0.08 0.26 0.84 -0.75 4.29 4.72 1bweA19 GLU 29 HB2 0.08 0.05 0.05 -0.04 2.09 2.23 1bweA19 GLU 29 HB3 0.17 0.09 0.00 -0.04 1.99 2.21 1bweA19 GLU 29 HG2 0.18 0.01 0.17 -0.04 2.34 2.66 1bweA19 GLU 29 HG3 0.05 -0.09 0.09 -0.04 2.34 2.35 1bweA19 ASP 30 H 0.01 0.02 0.14 -0.55 8.40 8.02 1bweA19 ASP 30 HA -0.06 0.19 0.52 -0.75 4.63 4.53 1bweA19 ASP 30 HB2 -0.01 0.18 -0.12 -0.04 2.71 2.72 1bweA19 ASP 30 HB3 -0.03 -0.13 -0.02 -0.04 2.70 2.48 1bweA19 GLN 31 H -0.08 0.02 0.11 -0.55 8.47 7.97 1bweA19 GLN 31 HA -0.07 0.12 0.35 -0.75 4.36 4.02 1bweA19 GLN 31 HB2 -0.25 0.05 -0.15 -0.04 2.15 1.76 1bweA19 GLN 31 HB3 -0.16 0.02 -0.07 -0.04 2.02 1.77 1bweA19 GLN 31 HG2 -0.20 0.05 -0.04 -0.04 2.40 2.16 1bweA19 GLN 31 HG3 -0.17 -0.22 0.08 -0.04 2.39 2.05 1bweA19 GLN 31 HE21 -0.59 -0.05 -0.44 -0.04 6.97 5.86 1bweA19 GLN 31 HE22 -1.34 0.05 -0.28 -0.04 7.69 6.08 1bweA19 TYR 32 H 0.12 0.12 0.05 -0.55 8.29 8.03 1bweA19 TYR 32 HA 0.06 0.22 0.05 -0.75 4.56 4.14 1bweA19 TYR 32 HB2 -0.08 -0.06 0.08 -0.04 3.06 2.96 1bweA19 TYR 32 HB3 -0.05 -0.05 -0.31 -0.04 2.98 2.53 1bweA19 TYR 32 HD2 -0.02 0.07 -0.18 -0.04 7.15 6.98 1bweA19 TYR 32 HE2 0.02 0.11 0.03 -0.04 6.85 6.97 1bweA19 TYR 33 H 0.24 0.93 0.33 -0.55 8.29 9.23 1bweA19 TYR 33 HA -0.06 -0.04 0.40 -0.75 4.56 4.10 1bweA19 TYR 33 HB2 0.21 0.20 0.21 -0.04 3.06 3.64 1bweA19 TYR 33 HB3 0.24 0.05 -0.02 -0.04 2.98 3.22 1bweA19 TYR 33 HD2 -0.27 0.10 -0.01 -0.04 7.15 6.93 1bweA19 TYR 33 HE2 -0.23 -0.12 -0.09 -0.04 6.85 6.37 1bweA19 ILE 34 H -0.01 0.06 0.28 -0.55 8.25 8.04 1bweA19 ILE 34 HA -0.01 0.21 0.80 -0.75 4.18 4.42 1bweA19 ILE 34 HB -0.01 -0.07 0.25 -0.04 1.89 2.02 1bweA19 ILE 34 HG12 -0.06 -0.06 -0.07 -0.04 1.49 1.26 1bweA19 ILE 34 HG13 -0.05 0.14 0.02 -0.04 1.21 1.29 1bweA19 ILE 34 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.71 1bweA19 ILE 34 HD13 -0.06 -0.04 -0.13 -0.04 0.88 0.61 1bweA19 ASP 35 H -0.05 0.71 0.34 -0.55 8.40 8.85 1bweA19 ASP 35 HA 0.26 0.26 0.61 -0.75 4.63 5.00 1bweA19 ASP 35 HB2 -0.52 0.11 0.21 -0.04 2.71 2.47 1bweA19 ASP 35 HB3 -0.10 -0.16 0.24 -0.04 2.70 2.64 1bweA19 PRO 36 HA 0.03 0.06 0.34 -0.51 4.44 4.36 1bweA19 PRO 36 HB2 0.02 0.05 -0.04 -0.04 2.28 2.26 1bweA19 PRO 36 HB3 0.02 0.01 0.01 -0.04 2.02 2.02 1bweA19 PRO 36 HG2 0.09 0.02 0.04 -0.04 2.03 2.14 1bweA19 PRO 36 HG3 0.09 0.05 -0.06 -0.04 2.03 2.07 1bweA19 PRO 36 HD2 0.21 0.15 0.22 -0.04 3.68 4.22 1bweA19 PRO 36 HD3 0.19 0.30 0.19 -0.04 3.65 4.29 1bweA19 ASP 37 H 0.07 0.05 -0.21 -0.55 8.40 7.76 1bweA19 ASP 37 HA 0.03 0.18 0.67 -0.75 4.63 4.75 1bweA19 ASP 37 HB2 0.05 0.02 0.07 -0.04 2.71 2.81 1bweA19 ASP 37 HB3 0.07 -0.00 0.11 -0.04 2.70 2.84 1bweA19 VAL 38 H 0.01 -0.05 -0.21 -0.55 8.24 7.44 1bweA19 VAL 38 HA 0.00 0.14 0.52 -0.75 4.13 4.04 1bweA19 VAL 38 HB -0.05 -0.02 0.11 -0.04 2.12 2.12 1bweA19 VAL 38 HG13 -0.02 0.01 0.00 -0.04 0.97 0.93 1bweA19 VAL 38 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.88 1bweA19 CYS 39 H 0.01 0.46 -0.14 -0.55 8.50 8.29 1bweA19 CYS 39 HA 0.00 -0.09 0.46 -0.75 4.58 4.19 1bweA19 CYS 39 HB2 0.02 0.03 0.07 -0.04 2.97 3.04 1bweA19 CYS 39 HB3 0.04 0.14 0.16 -0.04 2.97 3.26 1bweA19 ILE 40 H 0.02 0.05 0.13 -0.55 8.25 7.90 1bweA19 ILE 40 HA 0.03 0.25 0.54 -0.75 4.18 4.26 1bweA19 ILE 40 HB 0.02 0.02 0.16 -0.04 1.89 2.04 1bweA19 ILE 40 HG12 0.00 -0.02 0.08 -0.04 1.49 1.50 1bweA19 ILE 40 HG13 0.01 -0.10 -0.07 -0.04 1.21 1.01 1bweA19 ILE 40 HG23 0.01 0.05 -0.04 -0.04 0.93 0.91 1bweA19 ILE 40 HD13 -0.00 0.00 0.00 -0.04 0.88 0.84 1bweA19 ASP 41 H 0.10 0.21 -0.63 -0.55 8.40 7.54 1bweA19 ASP 41 HA 0.34 -0.09 0.27 -0.75 4.63 4.39 1bweA19 ASP 41 HB2 0.08 0.05 -0.14 -0.04 2.71 2.67 1bweA19 ASP 41 HB3 0.13 -0.01 0.16 -0.04 2.70 2.93 1bweA19 CYS 42 H 0.07 -0.11 -0.17 -0.55 8.50 7.75 1bweA19 CYS 42 HA 0.03 0.29 0.68 -0.75 4.58 4.82 1bweA19 CYS 42 HB2 -0.02 0.07 0.09 -0.04 2.97 3.07 1bweA19 CYS 42 HB3 -0.01 0.06 -0.07 -0.04 2.97 2.91 1bweA19 GLY 43 H -0.06 0.25 0.00 -0.55 8.43 8.08 1bweA19 GLY 43 HA2 -0.23 0.01 0.53 -0.51 4.01 3.81 1bweA19 GLY 43 HA3 -0.07 0.12 0.37 -0.51 4.01 3.91 1bweA19 ALA 44 H -0.21 -0.03 -0.07 -0.55 8.40 7.54 1bweA19 ALA 44 HA -0.09 0.21 0.42 -0.75 4.34 4.12 1bweA19 ALA 44 HB3 -0.09 0.05 -0.06 -0.04 1.41 1.27 1bweA19 CYS 45 H -0.16 0.12 0.06 -0.55 8.50 7.97 1bweA19 CYS 45 HA -0.12 0.17 0.32 -0.75 4.58 4.19 1bweA19 CYS 45 HB2 -0.13 0.02 0.03 -0.04 2.97 2.85 1bweA19 CYS 45 HB3 -0.12 0.09 0.07 -0.04 2.97 2.97 1bweA19 GLU 46 H -0.25 0.01 -0.10 -0.55 8.60 7.72 1bweA19 GLU 46 HA -0.15 0.01 0.46 -0.75 4.29 3.86 1bweA19 GLU 46 HB2 -0.12 0.13 -0.11 -0.04 2.09 1.94 1bweA19 GLU 46 HB3 -0.14 0.19 -0.03 -0.04 1.99 1.97 1bweA19 GLU 46 HG2 -0.61 0.14 -0.07 -0.04 2.34 1.77 1bweA19 GLU 46 HG3 -0.59 -0.04 -0.05 -0.04 2.34 1.62 1bweA19 ALA 47 H -0.14 -0.09 -0.31 -0.55 8.40 7.31 1bweA19 ALA 47 HA -0.05 0.09 0.32 -0.75 4.34 3.94 1bweA19 ALA 47 HB3 -0.06 0.02 -0.06 -0.04 1.41 1.27 1bweA19 VAL 48 H -0.09 0.37 -0.33 -0.55 8.24 7.64 1bweA19 VAL 48 HA -0.06 0.06 0.45 -0.75 4.13 3.83 1bweA19 VAL 48 HB -0.09 0.04 0.08 -0.04 2.12 2.11 1bweA19 VAL 48 HG13 -0.08 0.00 -0.31 -0.04 0.97 0.54 1bweA19 VAL 48 HG23 -0.06 -0.02 -0.07 -0.04 0.95 0.76 1bweA19 CYS 49 H -0.10 0.49 -0.02 -0.55 8.50 8.33 1bweA19 CYS 49 HA -0.07 0.07 0.44 -0.75 4.58 4.26 1bweA19 CYS 49 HB2 -0.11 0.06 0.19 -0.04 2.97 3.06 1bweA19 CYS 49 HB3 -0.11 -0.08 0.32 -0.04 2.97 3.05 1bweA19 PRO 50 HA -0.03 0.17 0.18 -0.51 4.44 4.25 1bweA19 PRO 50 HB2 -0.02 -0.00 0.19 -0.04 2.28 2.41 1bweA19 PRO 50 HB3 -0.03 0.07 0.14 -0.04 2.02 2.17 1bweA19 PRO 50 HG2 -0.03 0.01 -0.02 -0.04 2.03 1.95 1bweA19 PRO 50 HG3 -0.03 0.02 0.09 -0.04 2.03 2.06 1bweA19 PRO 50 HD2 -0.05 -0.02 0.18 -0.04 3.68 3.74 1bweA19 PRO 50 HD3 -0.05 0.30 0.32 -0.04 3.65 4.18 1bweA19 VAL 51 H -0.05 -0.04 -1.03 -0.55 8.24 6.57 1bweA19 VAL 51 HA -0.00 0.16 0.64 -0.75 4.13 4.17 1bweA19 VAL 51 HB -0.01 0.07 -0.03 -0.04 2.12 2.10 1bweA19 VAL 51 HG13 -0.04 0.01 -0.23 -0.04 0.97 0.67 1bweA19 VAL 51 HG23 -0.05 -0.04 -0.33 -0.04 0.95 0.49 1bweA19 SER 52 H -0.08 0.29 0.04 -0.55 8.46 8.17 1bweA19 SER 52 HA -0.17 0.01 0.43 -0.75 4.49 4.01 1bweA19 SER 52 HB2 -0.01 0.12 0.08 -0.04 3.95 4.10 1bweA19 SER 52 HB3 -0.10 -0.03 0.12 -0.04 3.93 3.88 1bweA19 ALA 53 H -0.19 0.01 -0.05 -0.55 8.40 7.63 1bweA19 ALA 53 HA -0.18 0.19 0.50 -0.75 4.34 4.09 1bweA19 ALA 53 HB3 -0.18 -0.00 -0.05 -0.04 1.41 1.14 1bweA19 ILE 54 H -0.29 -0.02 -0.11 -0.55 8.25 7.27 1bweA19 ILE 54 HA -0.15 0.23 0.56 -0.75 4.18 4.06 1bweA19 ILE 54 HB -0.17 -0.04 0.04 -0.04 1.89 1.68 1bweA19 ILE 54 HG12 -0.14 0.01 -0.13 -0.04 1.49 1.20 1bweA19 ILE 54 HG13 -0.17 -0.09 -0.03 -0.04 1.21 0.89 1bweA19 ILE 54 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.52 1bweA19 ILE 54 HD13 -0.13 0.01 -0.21 -0.04 0.88 0.52 1bweA19 TYR 55 H 0.09 0.68 0.26 -0.55 8.29 8.77 1bweA19 TYR 55 HA 0.23 0.12 0.64 -0.75 4.56 4.79 1bweA19 TYR 55 HB2 0.16 0.04 -0.08 -0.04 3.06 3.15 1bweA19 TYR 55 HB3 0.29 -0.08 0.01 -0.04 2.98 3.15 1bweA19 TYR 55 HD2 0.21 -0.05 -0.06 -0.04 7.15 7.21 1bweA19 TYR 55 HE2 0.16 -0.07 -0.01 -0.04 6.85 6.88 1bweA19 HIS 56 H 0.11 0.14 0.12 -0.55 8.41 8.25 1bweA19 HIS 56 HA -0.42 0.21 0.75 -0.75 4.63 4.42 1bweA19 HIS 56 HB2 -1.12 0.03 0.14 -0.04 3.26 2.28 1bweA19 HIS 56 HB3 -0.98 -0.14 0.06 -0.04 3.20 2.10 1bweA19 HIS 56 HD2 -1.54 -0.11 -0.15 -0.04 6.97 5.13 1bweA19 HIS 56 HE1 -0.18 0.00 0.05 -0.04 7.75 7.58 1bweA19 GLU 57 H -0.73 0.77 0.36 -0.55 8.60 8.45 1bweA19 GLU 57 HA -0.03 0.04 0.40 -0.75 4.29 3.95 1bweA19 GLU 57 HB2 -0.06 -0.02 0.05 -0.04 2.09 2.02 1bweA19 GLU 57 HB3 -0.20 0.08 0.10 -0.04 1.99 1.93 1bweA19 GLU 57 HG2 -0.60 -0.10 0.22 -0.04 2.34 1.82 1bweA19 GLU 57 HG3 -0.10 -0.02 -0.03 -0.04 2.34 2.16 1bweA19 ASP 58 H -0.03 0.11 -0.18 -0.55 8.40 7.76 1bweA19 ASP 58 HA 0.11 0.08 0.37 -0.75 4.63 4.43 1bweA19 ASP 58 HB2 0.23 -0.04 0.00 -0.04 2.71 2.86 1bweA19 ASP 58 HB3 0.22 0.02 -0.01 -0.04 2.70 2.89 1bweA19 PHE 59 H 0.22 0.22 -0.51 -0.55 8.34 7.72 1bweA19 PHE 59 HA 0.01 0.04 0.24 -0.75 4.62 4.16 1bweA19 PHE 59 HB2 0.15 0.02 0.11 -0.04 3.15 3.38 1bweA19 PHE 59 HB3 -0.01 0.01 -0.03 -0.04 3.06 3.00 1bweA19 PHE 59 HD2 0.10 -0.01 -0.09 -0.04 7.28 7.24 1bweA19 PHE 59 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 1bweA19 PHE 59 HZ -0.03 0.02 -0.01 -0.04 7.32 7.27 1bweA19 VAL 60 H 0.22 0.41 -0.20 -0.55 8.24 8.11 1bweA19 VAL 60 HA 0.23 0.01 0.38 -0.75 4.13 4.00 1bweA19 VAL 60 HB 0.17 0.13 -0.00 -0.04 2.12 2.37 1bweA19 VAL 60 HG13 0.34 -0.01 -0.32 -0.04 0.97 0.94 1bweA19 VAL 60 HG23 0.27 0.02 -0.14 -0.04 0.95 1.06 1bweA19 PRO 61 HA -0.02 0.14 0.43 -0.51 4.44 4.48 1bweA19 PRO 61 HB2 -0.29 -0.17 0.07 -0.04 2.28 1.86 1bweA19 PRO 61 HB3 -0.18 0.03 0.14 -0.04 2.02 1.97 1bweA19 PRO 61 HG2 -0.29 0.01 0.10 -0.04 2.03 1.82 1bweA19 PRO 61 HG3 -0.13 0.13 0.14 -0.04 2.03 2.12 1bweA19 PRO 61 HD2 0.37 -0.01 0.20 -0.04 3.68 4.20 1bweA19 PRO 61 HD3 0.03 0.27 0.26 -0.04 3.65 4.17 1bweA19 GLU 62 H -0.02 0.21 0.19 -0.55 8.60 8.44 1bweA19 GLU 62 HA 0.04 0.13 0.40 -0.75 4.29 4.11 1bweA19 GLU 62 HB2 -0.03 -0.05 0.19 -0.04 2.09 2.16 1bweA19 GLU 62 HB3 -0.01 0.04 0.04 -0.04 1.99 2.03 1bweA19 GLU 62 HG2 -0.01 0.02 0.07 -0.04 2.34 2.39 1bweA19 GLU 62 HG3 0.01 0.03 0.09 -0.04 2.34 2.43 1bweA19 GLU 63 H -0.10 0.10 -0.20 -0.55 8.60 7.85 1bweA19 GLU 63 HA -0.02 0.08 0.41 -0.75 4.29 4.00 1bweA19 GLU 63 HB2 -0.50 -0.01 0.03 -0.04 2.09 1.58 1bweA19 GLU 63 HB3 -0.20 0.04 0.03 -0.04 1.99 1.83 1bweA19 GLU 63 HG2 -0.19 0.05 0.04 -0.04 2.34 2.19 1bweA19 GLU 63 HG3 -0.11 0.01 0.06 -0.04 2.34 2.26 1bweA19 TRP 64 H 0.11 0.40 -0.33 -0.55 7.97 7.61 1bweA19 TRP 64 HA 0.12 0.04 0.67 -0.75 4.62 4.70 1bweA19 TRP 64 HB2 0.10 0.17 0.07 -0.04 3.23 3.52 1bweA19 TRP 64 HB3 0.18 -0.05 0.14 -0.04 3.23 3.46 1bweA19 TRP 64 HD1 0.11 0.08 -0.14 -0.04 7.22 7.23 1bweA19 TRP 64 HE1 0.09 0.03 -0.00 -0.04 10.20 10.27 1bweA19 TRP 64 HE3 0.10 0.07 0.04 -0.04 7.59 7.76 1bweA19 TRP 64 HZ2 0.05 0.03 0.00 -0.04 7.44 7.48 1bweA19 TRP 64 HZ3 0.11 0.09 0.01 -0.04 7.13 7.30 1bweA19 TRP 64 HH2 0.06 0.05 0.00 -0.04 7.19 7.26 1bweA19 LYS 65 H 0.17 0.37 -0.21 -0.55 8.42 8.20 1bweA19 LYS 65 HA 0.16 0.05 0.48 -0.75 4.32 4.25 1bweA19 LYS 65 HB2 0.08 0.15 0.17 -0.04 1.87 2.23 1bweA19 LYS 65 HB3 0.08 -0.06 0.07 -0.04 1.79 1.84 1bweA19 LYS 65 HG2 0.10 0.05 -0.02 -0.04 1.46 1.56 1bweA19 LYS 65 HG3 0.10 0.13 -0.43 -0.04 1.46 1.22 1bweA19 LYS 65 HD2 0.05 -0.13 0.02 -0.04 1.69 1.59 1bweA19 LYS 65 HD3 0.06 -0.08 0.01 -0.04 1.68 1.62 1bweA19 LYS 65 HE2 0.06 -0.13 0.02 -0.04 2.99 2.90 1bweA19 LYS 65 HE3 0.08 0.15 0.04 -0.04 2.99 3.22 1bweA19 SER 66 H 0.14 0.26 -0.53 -0.55 8.46 7.79 1bweA19 SER 66 HA 0.05 0.05 0.47 -0.75 4.49 4.30 1bweA19 SER 66 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.89 1bweA19 SER 66 HB3 0.04 0.06 0.13 -0.04 3.93 4.12 1bweA19 TYR 67 H 0.22 0.44 -0.21 -0.55 8.29 8.19 1bweA19 TYR 67 HA 0.03 -0.01 0.49 -0.75 4.56 4.32 1bweA19 TYR 67 HB2 -0.00 0.23 0.19 -0.04 3.06 3.44 1bweA19 TYR 67 HB3 -0.09 0.04 0.03 -0.04 2.98 2.91 1bweA19 TYR 67 HD2 -0.18 0.01 0.09 -0.04 7.15 7.03 1bweA19 TYR 67 HE2 -0.25 -0.03 0.01 -0.04 6.85 6.54 1bweA19 ILE 68 H 0.16 0.24 -0.28 -0.55 8.25 7.82 1bweA19 ILE 68 HA 0.09 0.03 0.52 -0.75 4.18 4.06 1bweA19 ILE 68 HB 0.09 0.13 0.24 -0.04 1.89 2.31 1bweA19 ILE 68 HG12 0.07 0.21 0.10 -0.04 1.49 1.82 1bweA19 ILE 68 HG13 0.03 -0.07 0.06 -0.04 1.21 1.19 1bweA19 ILE 68 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 1bweA19 ILE 68 HD13 0.12 0.00 -0.10 -0.04 0.88 0.86 1bweA19 GLN 69 H 0.09 0.57 -0.05 -0.55 8.47 8.53 1bweA19 GLN 69 HA 0.07 0.03 0.47 -0.75 4.36 4.17 1bweA19 GLN 69 HB2 0.05 0.01 0.14 -0.04 2.15 2.31 1bweA19 GLN 69 HB3 0.05 0.14 0.20 -0.04 2.02 2.38 1bweA19 GLN 69 HG2 0.04 -0.02 0.05 -0.04 2.40 2.44 1bweA19 GLN 69 HG3 0.04 -0.01 0.02 -0.04 2.39 2.39 1bweA19 GLN 69 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 1bweA19 GLN 69 HE22 0.03 0.01 -0.06 -0.04 7.69 7.63 1bweA19 LYS 70 H 0.10 0.60 -0.10 -0.55 8.42 8.47 1bweA19 LYS 70 HA 0.12 0.01 0.25 -0.75 4.32 3.94 1bweA19 LYS 70 HB2 0.07 0.09 0.11 -0.04 1.87 2.10 1bweA19 LYS 70 HB3 0.23 0.03 0.14 -0.04 1.79 2.14 1bweA19 LYS 70 HG2 0.20 -0.04 -0.02 -0.04 1.46 1.55 1bweA19 LYS 70 HG3 0.16 -0.01 -0.03 -0.04 1.46 1.53 1bweA19 LYS 70 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 1bweA19 LYS 70 HD3 0.18 -0.01 -0.01 -0.04 1.68 1.80 1bweA19 LYS 70 HE2 0.08 0.02 -0.02 -0.04 2.99 3.04 1bweA19 LYS 70 HE3 0.20 -0.05 0.05 -0.04 2.99 3.15 1bweA19 ASN 71 H 0.17 0.74 -0.09 -0.55 8.53 8.80 1bweA19 ASN 71 HA 0.25 -0.06 0.46 -0.75 4.76 4.66 1bweA19 ASN 71 HB2 0.12 0.15 0.25 -0.04 2.88 3.35 1bweA19 ASN 71 HB3 0.16 0.09 0.09 -0.04 2.79 3.10 1bweA19 ASN 71 HD21 0.12 0.53 0.14 -0.04 7.03 7.78 1bweA19 ASN 71 HD22 -0.33 -0.14 0.01 -0.04 7.74 7.24 1bweA19 ARG 72 H 0.12 0.50 -0.25 -0.55 8.46 8.28 1bweA19 ARG 72 HA 0.15 -0.05 0.52 -0.75 4.34 4.21 1bweA19 ARG 72 HB2 0.08 0.17 0.21 -0.04 1.90 2.32 1bweA19 ARG 72 HB3 0.08 0.04 0.14 -0.04 1.80 2.02 1bweA19 ARG 72 HG2 0.06 -0.02 -0.02 -0.04 1.67 1.66 1bweA19 ARG 72 HG3 0.09 -0.05 0.08 -0.04 1.67 1.74 1bweA19 ARG 72 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 1bweA19 ARG 72 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.19 1bweA19 ASP 73 H 0.10 0.64 0.00 -0.55 8.40 8.59 1bweA19 ASP 73 HA 0.05 0.05 0.33 -0.75 4.63 4.31 1bweA19 ASP 73 HB2 0.06 -0.00 0.09 -0.04 2.71 2.81 1bweA19 ASP 73 HB3 0.09 0.03 0.16 -0.04 2.70 2.93 1bweA19 PHE 74 H 0.11 0.71 0.01 -0.55 8.34 8.61 1bweA19 PHE 74 HA -0.40 -0.04 0.29 -0.75 4.62 3.72 1bweA19 PHE 74 HB2 -0.65 0.16 0.14 -0.04 3.15 2.75 1bweA19 PHE 74 HB3 -2.09 -0.01 -0.03 -0.04 3.06 0.89 1bweA19 PHE 74 HD2 -0.63 0.05 -0.00 -0.04 7.28 6.65 1bweA19 PHE 74 HE2 -0.41 0.02 -0.02 -0.04 7.38 6.94 1bweA19 PHE 74 HZ -0.45 -0.09 -0.03 -0.04 7.32 6.70 1bweA19 PHE 75 H -0.15 0.21 -0.30 -0.55 8.34 7.55 1bweA19 PHE 75 HA 0.00 0.09 0.50 -0.75 4.62 4.45 1bweA19 PHE 75 HB2 0.08 0.03 0.00 -0.04 3.15 3.22 1bweA19 PHE 75 HB3 0.03 -0.03 0.12 -0.04 3.06 3.15 1bweA19 PHE 75 HD2 0.07 0.09 -0.00 -0.04 7.28 7.39 1bweA19 PHE 75 HE2 0.16 0.01 -0.11 -0.04 7.38 7.40 1bweA19 PHE 75 HZ 0.38 0.00 -0.06 -0.04 7.32 7.61 1bweA19 LYS 76 H 0.06 0.60 -0.24 -0.55 8.42 8.29 1bweA19 LYS 76 HA 0.08 0.06 0.74 -0.75 4.32 4.44 1bweA19 LYS 76 HB2 0.08 0.14 0.24 -0.04 1.87 2.28 1bweA19 LYS 76 HB3 0.05 -0.10 0.15 -0.04 1.79 1.85 1bweA19 LYS 76 HG2 0.09 -0.03 0.03 -0.04 1.46 1.51 1bweA19 LYS 76 HG3 0.08 -0.07 0.02 -0.04 1.46 1.45 1bweA19 LYS 76 HD2 0.16 0.09 -0.35 -0.04 1.69 1.55 1bweA19 LYS 76 HD3 0.24 0.09 -0.09 -0.04 1.68 1.88 1bweA19 LYS 76 HE2 0.13 -0.00 0.06 -0.04 2.99 3.14 1bweA19 LYS 76 HE3 0.09 -0.02 -0.00 -0.04 2.99 3.01 1bweA19 LYS 77 H 0.03 0.65 -0.13 -0.55 8.42 8.41 1bweA19 LYS 77 HA 0.00 0.05 0.03 -0.75 4.32 3.64 1bweA19 LYS 77 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 1bweA19 LYS 77 HB3 -0.02 0.19 0.22 -0.04 1.79 2.14 1bweA19 LYS 77 HG2 -0.04 -0.03 -0.05 -0.04 1.46 1.30 1bweA19 LYS 77 HG3 -0.06 -0.05 -0.04 -0.04 1.46 1.27 1bweA19 LYS 77 HD2 -0.05 -0.12 -0.62 -0.04 1.69 0.86 1bweA19 LYS 77 HD3 -0.13 0.06 -0.09 -0.04 1.68 1.48 1bweA19 LYS 77 HE2 -0.14 -0.02 -0.20 -0.04 2.99 2.60 1bweA19 LYS 77 HE3 -0.08 -0.12 -0.09 -0.04 2.99 2.65