============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 16 0.900 60.513 -0.662 -2.389 -99.200 -91.000 TYR 27 0.840 60.165 2.714 0.434 -99.200 -91.000 TYR 34 0.840 63.764 -6.864 7.399 -99.200 -91.000 TYR 43 0.840 70.019 -7.926 4.351 -99.200 -91.000 TRP 56 1.040 60.802 -7.195 1.719 -99.200 -91.000 TRP6 56 1.020 59.647 -7.021 3.813 -99.200 -91.000 TRP 77 1.040 62.934 7.941 2.480 -99.200 -91.000 TRP6 77 1.020 62.151 6.741 0.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvvA11 GLU 1 HA -0.04 -0.06 0.16 -0.75 4.29 3.60 1dvvA11 GLU 1 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.08 1dvvA11 GLU 1 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.01 1dvvA11 GLU 1 HG2 -0.04 -0.01 0.00 -0.04 2.34 2.25 1dvvA11 GLU 1 HG3 -0.03 0.00 0.03 -0.04 2.34 2.30 1dvvA11 ASP 2 H -0.04 0.07 0.08 -0.55 8.40 7.96 1dvvA11 ASP 2 HA -0.03 0.15 0.42 -0.75 4.63 4.42 1dvvA11 ASP 2 HB2 -0.03 -0.03 0.13 -0.04 2.71 2.74 1dvvA11 ASP 2 HB3 -0.02 -0.13 0.05 -0.04 2.70 2.57 1dvvA11 PRO 3 HA -0.18 0.11 0.33 -0.51 4.44 4.19 1dvvA11 PRO 3 HB2 -0.05 0.03 -0.03 -0.04 2.28 2.19 1dvvA11 PRO 3 HB3 -0.01 0.14 0.04 -0.04 2.02 2.15 1dvvA11 PRO 3 HG2 0.16 0.07 0.07 -0.04 2.03 2.28 1dvvA11 PRO 3 HG3 0.06 0.10 0.06 -0.04 2.03 2.21 1dvvA11 PRO 3 HD2 0.02 0.08 0.22 -0.04 3.68 3.95 1dvvA11 PRO 3 HD3 -0.00 0.23 0.21 -0.04 3.65 4.04 1dvvA11 GLU 4 H -0.14 0.19 -0.12 -0.55 8.60 7.98 1dvvA11 GLU 4 HA -1.00 0.06 0.27 -0.75 4.29 2.87 1dvvA11 GLU 4 HB2 0.03 0.05 -0.04 -0.04 2.09 2.09 1dvvA11 GLU 4 HB3 0.22 0.08 0.06 -0.04 1.99 2.31 1dvvA11 GLU 4 HG2 -0.06 -0.17 -0.10 -0.04 2.34 1.96 1dvvA11 GLU 4 HG3 -0.05 0.07 -0.10 -0.04 2.34 2.21 1dvvA11 VAL 5 H -0.17 0.10 -0.51 -0.55 8.24 7.11 1dvvA11 VAL 5 HA -0.12 0.02 0.30 -0.75 4.13 3.57 1dvvA11 VAL 5 HB -0.12 0.38 0.00 -0.04 2.12 2.35 1dvvA11 VAL 5 HG13 -0.08 0.00 -0.14 -0.04 0.97 0.71 1dvvA11 VAL 5 HG23 -0.06 -0.03 0.02 -0.04 0.95 0.84 1dvvA11 LEU 6 H -0.26 0.36 -0.31 -0.55 8.37 7.62 1dvvA11 LEU 6 HA -0.16 -0.00 0.33 -0.75 4.35 3.77 1dvvA11 LEU 6 HB2 -0.35 0.20 0.15 -0.04 1.64 1.59 1dvvA11 LEU 6 HB3 -0.18 -0.05 -0.02 -0.04 1.64 1.34 1dvvA11 LEU 6 HG -0.17 0.18 0.04 -0.04 1.64 1.65 1dvvA11 LEU 6 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 1dvvA11 LEU 6 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.69 1dvvA11 ALA 7 H -0.71 0.50 -0.14 -0.55 8.40 7.51 1dvvA11 ALA 7 HA -0.37 -0.02 0.32 -0.75 4.34 3.51 1dvvA11 ALA 7 HB3 -1.47 0.06 0.04 -0.04 1.41 -0.01 1dvvA11 LYS 8 H -0.26 0.47 -0.68 -0.55 8.42 7.40 1dvvA11 LYS 8 HA -0.05 0.01 0.59 -0.75 4.32 4.11 1dvvA11 LYS 8 HB2 -0.11 0.25 0.25 -0.04 1.87 2.21 1dvvA11 LYS 8 HB3 -0.05 -0.01 0.02 -0.04 1.79 1.70 1dvvA11 LYS 8 HG2 -0.04 -0.07 -0.10 -0.04 1.46 1.21 1dvvA11 LYS 8 HG3 -0.05 -0.02 -0.07 -0.04 1.46 1.28 1dvvA11 LYS 8 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.63 1dvvA11 LYS 8 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 1dvvA11 LYS 8 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1dvvA11 LYS 8 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1dvvA11 ASN 9 H -0.10 0.55 0.19 -0.55 8.53 8.62 1dvvA11 ASN 9 HA -0.04 0.04 0.40 -0.75 4.76 4.41 1dvvA11 ASN 9 HB2 -0.07 0.02 0.04 -0.04 2.88 2.83 1dvvA11 ASN 9 HB3 -0.04 -0.02 0.12 -0.04 2.79 2.80 1dvvA11 ASN 9 HD21 -0.05 -0.03 0.01 -0.04 7.03 6.92 1dvvA11 ASN 9 HD22 -0.04 0.01 0.02 -0.04 7.74 7.70 1dvvA11 LYS 10 H -0.09 0.25 -0.74 -0.55 8.42 7.28 1dvvA11 LYS 10 HA -0.03 0.14 0.71 -0.75 4.32 4.38 1dvvA11 LYS 10 HB2 -0.08 -0.02 -0.03 -0.04 1.87 1.70 1dvvA11 LYS 10 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.68 1dvvA11 LYS 10 HG2 -0.09 0.11 -0.08 -0.04 1.46 1.35 1dvvA11 LYS 10 HG3 -0.08 -0.11 -0.15 -0.04 1.46 1.09 1dvvA11 LYS 10 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 1dvvA11 LYS 10 HD3 -0.04 0.18 -0.25 -0.04 1.68 1.53 1dvvA11 LYS 10 HE2 -0.06 -0.01 -0.09 -0.04 2.99 2.79 1dvvA11 LYS 10 HE3 -0.04 -0.11 -0.06 -0.04 2.99 2.73 1dvvA11 GLY 11 H -0.03 0.30 -0.22 -0.55 8.43 7.94 1dvvA11 GLY 11 HA2 0.01 0.02 0.35 -0.51 4.01 3.89 1dvvA11 GLY 11 HA3 0.02 0.15 0.61 -0.51 4.01 4.27 1dvvA11 CYS 12 H 0.01 0.22 -0.06 -0.55 8.50 8.11 1dvvA11 CYS 12 HA 0.21 0.10 0.40 -0.75 4.58 4.54 1dvvA11 CYS 12 HB2 0.02 -0.06 0.19 -0.04 2.97 3.07 1dvvA11 CYS 12 HB3 0.35 0.01 0.04 -0.04 2.97 3.32 1dvvA11 MET 13 H 0.11 0.43 -0.10 -0.55 8.47 8.36 1dvvA11 MET 13 HA 0.38 0.07 0.30 -0.75 4.52 4.51 1dvvA11 MET 13 HB2 0.11 0.03 -0.08 -0.04 2.15 2.16 1dvvA11 MET 13 HB3 0.21 -0.01 0.04 -0.04 2.03 2.24 1dvvA11 MET 13 HG2 0.29 -0.09 -0.15 -0.04 2.63 2.64 1dvvA11 MET 13 HG3 0.00 0.03 -0.42 -0.04 2.56 2.13 1dvvA11 MET 13 HE3 0.53 0.01 -0.11 -0.04 2.10 2.49 1dvvA11 ALA 14 H 0.10 0.29 -0.95 -0.55 8.40 7.30 1dvvA11 ALA 14 HA 0.03 0.05 0.50 -0.75 4.34 4.17 1dvvA11 ALA 14 HB3 0.02 -0.02 0.12 -0.04 1.41 1.50 1dvvA11 CYS 15 H 0.02 0.24 0.05 -0.55 8.50 8.27 1dvvA11 CYS 15 HA -0.09 0.09 0.77 -0.75 4.58 4.60 1dvvA11 CYS 15 HB2 -0.15 0.08 0.08 -0.04 2.97 2.94 1dvvA11 CYS 15 HB3 -0.20 -0.10 0.11 -0.04 2.97 2.74 1dvvA11 HIS 16 H 0.06 0.22 -0.11 -0.55 8.41 8.04 1dvvA11 HIS 16 HA -0.31 0.17 0.65 -0.75 4.63 4.38 1dvvA11 HIS 16 HB2 0.02 0.37 0.12 -0.04 3.26 3.72 1dvvA11 HIS 16 HB3 -1.33 -0.04 -0.03 -0.04 3.20 1.76 1dvvA11 HIS 16 HD2 0.10 0.01 0.01 -0.04 6.97 7.04 1dvvA11 HIS 16 HE1 -0.28 0.01 -0.00 -0.04 7.75 7.43 1dvvA11 ALA 17 H -0.48 0.27 0.05 -0.55 8.40 7.69 1dvvA11 ALA 17 HA 0.02 0.23 0.61 -0.75 4.34 4.45 1dvvA11 ALA 17 HB3 -0.08 -0.01 -0.17 -0.04 1.41 1.11 1dvvA11 ILE 18 H 0.00 0.17 0.19 -0.55 8.25 8.07 1dvvA11 ILE 18 HA 0.02 0.16 0.77 -0.75 4.18 4.38 1dvvA11 ILE 18 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 1dvvA11 ILE 18 HG12 0.00 0.09 0.03 -0.04 1.49 1.58 1dvvA11 ILE 18 HG13 0.06 -0.00 -0.13 -0.04 1.21 1.11 1dvvA11 ILE 18 HG23 -0.06 0.03 0.02 -0.04 0.93 0.87 1dvvA11 ILE 18 HD13 0.07 0.02 0.05 -0.04 0.88 0.97 1dvvA11 ASP 19 H -0.05 -0.14 0.12 -0.55 8.40 7.79 1dvvA11 ASP 19 HA -0.07 0.04 0.65 -0.75 4.63 4.49 1dvvA11 ASP 19 HB2 -0.03 0.06 0.04 -0.04 2.71 2.73 1dvvA11 ASP 19 HB3 -0.04 0.13 -0.21 -0.04 2.70 2.54 1dvvA11 THR 20 H -0.05 -0.21 0.16 -0.55 8.28 7.63 1dvvA11 THR 20 HA -0.04 0.14 0.41 -0.75 4.39 4.15 1dvvA11 THR 20 HB -0.04 0.05 0.11 -0.04 4.32 4.41 1dvvA11 THR 20 HG23 -0.02 0.00 0.05 -0.04 1.22 1.21 1dvvA11 LYS 21 H -0.05 0.16 0.08 -0.55 8.42 8.05 1dvvA11 LYS 21 HA -0.10 0.15 0.89 -0.75 4.32 4.51 1dvvA11 LYS 21 HB2 -0.05 -0.07 0.00 -0.04 1.87 1.71 1dvvA11 LYS 21 HB3 -0.04 0.04 0.16 -0.04 1.79 1.90 1dvvA11 LYS 21 HG2 -0.06 0.13 -0.07 -0.04 1.46 1.42 1dvvA11 LYS 21 HG3 -0.08 -0.06 0.03 -0.04 1.46 1.30 1dvvA11 LYS 21 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 1dvvA11 LYS 21 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1dvvA11 LYS 21 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.95 1dvvA11 LYS 21 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1dvvA11 MET 22 H -0.12 0.23 -0.12 -0.55 8.47 7.91 1dvvA11 MET 22 HA -0.06 0.14 0.75 -0.75 4.52 4.59 1dvvA11 MET 22 HB2 -0.13 0.27 0.02 -0.04 2.15 2.27 1dvvA11 MET 22 HB3 -0.08 -0.01 0.12 -0.04 2.03 2.02 1dvvA11 MET 22 HG2 -0.06 -0.17 -0.56 -0.04 2.63 1.79 1dvvA11 MET 22 HG3 -0.08 -0.02 -0.39 -0.04 2.56 2.03 1dvvA11 MET 22 HE3 -0.01 0.01 -0.12 -0.04 2.10 1.93 1dvvA11 VAL 23 H -0.12 0.18 0.20 -0.55 8.24 7.95 1dvvA11 VAL 23 HA -0.07 0.03 0.46 -0.75 4.13 3.80 1dvvA11 VAL 23 HB -0.15 -0.00 0.29 -0.04 2.12 2.22 1dvvA11 VAL 23 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.76 1dvvA11 VAL 23 HG23 -0.06 0.00 0.07 -0.04 0.95 0.93 1dvvA11 GLY 24 H -0.32 0.42 0.07 -0.55 8.43 8.05 1dvvA11 GLY 24 HA2 -0.18 0.15 0.72 -0.51 4.01 4.19 1dvvA11 GLY 24 HA3 -0.63 -0.01 0.23 -0.51 4.01 3.08 1dvvA11 PRO 25 HA -0.23 0.03 0.38 -0.51 4.44 4.11 1dvvA11 PRO 25 HB2 -1.04 0.10 -0.02 -0.04 2.28 1.28 1dvvA11 PRO 25 HB3 -0.50 0.01 0.06 -0.04 2.02 1.55 1dvvA11 PRO 25 HG2 -1.72 0.04 0.07 -0.04 2.03 0.37 1dvvA11 PRO 25 HG3 -0.29 -0.01 0.06 -0.04 2.03 1.76 1dvvA11 PRO 25 HD2 -0.08 0.10 0.18 -0.04 3.68 3.83 1dvvA11 PRO 25 HD3 -0.09 0.16 0.21 -0.04 3.65 3.88 1dvvA11 ALA 26 H -0.22 0.10 0.12 -0.55 8.40 7.86 1dvvA11 ALA 26 HA -0.24 -0.06 0.15 -0.75 4.34 3.43 1dvvA11 ALA 26 HB3 -0.14 -0.11 -0.13 -0.04 1.41 0.99 1dvvA11 TYR 27 H -0.17 0.14 -0.04 -0.55 8.29 7.67 1dvvA11 TYR 27 HA -0.32 0.15 0.66 -0.75 4.56 4.30 1dvvA11 TYR 27 HB2 -0.32 -0.05 0.47 -0.04 3.06 3.13 1dvvA11 TYR 27 HB3 -0.45 0.07 0.16 -0.04 2.98 2.73 1dvvA11 TYR 27 HD2 -0.41 -0.06 -0.11 -0.04 7.15 6.53 1dvvA11 TYR 27 HE2 -0.19 -0.01 -0.15 -0.04 6.85 6.46 1dvvA11 LYS 28 H -0.05 0.41 0.20 -0.55 8.42 8.42 1dvvA11 LYS 28 HA -0.07 0.05 0.39 -0.75 4.32 3.93 1dvvA11 LYS 28 HB2 -0.06 0.26 0.30 -0.04 1.87 2.32 1dvvA11 LYS 28 HB3 -0.05 -0.09 0.16 -0.04 1.79 1.76 1dvvA11 LYS 28 HG2 -0.04 -0.05 0.06 -0.04 1.46 1.39 1dvvA11 LYS 28 HG3 -0.05 0.05 0.02 -0.04 1.46 1.44 1dvvA11 LYS 28 HD2 -0.02 -0.06 -0.20 -0.04 1.69 1.37 1dvvA11 LYS 28 HD3 -0.02 0.08 -0.03 -0.04 1.68 1.67 1dvvA11 LYS 28 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.90 1dvvA11 LYS 28 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1dvvA11 ASP 29 H -0.09 0.09 -0.33 -0.55 8.40 7.52 1dvvA11 ASP 29 HA -0.00 0.05 0.32 -0.75 4.63 4.25 1dvvA11 ASP 29 HB2 -0.16 -0.03 -0.11 -0.04 2.71 2.36 1dvvA11 ASP 29 HB3 -0.11 0.05 -0.11 -0.04 2.70 2.48 1dvvA11 VAL 30 H -0.20 0.26 -0.56 -0.55 8.24 7.19 1dvvA11 VAL 30 HA -0.02 -0.00 0.34 -0.75 4.13 3.69 1dvvA11 VAL 30 HB -0.11 0.28 0.17 -0.04 2.12 2.42 1dvvA11 VAL 30 HG13 0.09 -0.05 -0.06 -0.04 0.97 0.92 1dvvA11 VAL 30 HG23 -0.77 -0.02 0.03 -0.04 0.95 0.15 1dvvA11 ALA 31 H 0.01 0.50 -0.31 -0.55 8.40 8.05 1dvvA11 ALA 31 HA 0.12 -0.03 0.44 -0.75 4.34 4.11 1dvvA11 ALA 31 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1dvvA11 ALA 32 H 0.08 0.43 -0.20 -0.55 8.40 8.17 1dvvA11 ALA 32 HA 0.07 0.02 0.45 -0.75 4.34 4.12 1dvvA11 ALA 32 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 1dvvA11 LYS 33 H 0.29 0.37 -0.28 -0.55 8.42 8.24 1dvvA11 LYS 33 HA 0.13 0.10 0.61 -0.75 4.32 4.40 1dvvA11 LYS 33 HB2 0.35 -0.03 0.06 -0.04 1.87 2.21 1dvvA11 LYS 33 HB3 0.73 0.09 0.17 -0.04 1.79 2.74 1dvvA11 LYS 33 HG2 0.07 -0.01 -0.11 -0.04 1.46 1.38 1dvvA11 LYS 33 HG3 -0.06 -0.01 -0.14 -0.04 1.46 1.22 1dvvA11 LYS 33 HD2 0.16 -0.02 0.01 -0.04 1.69 1.79 1dvvA11 LYS 33 HD3 -0.20 0.02 -0.00 -0.04 1.68 1.45 1dvvA11 LYS 33 HE2 -0.28 -0.00 -0.03 -0.04 2.99 2.63 1dvvA11 LYS 33 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.85 1dvvA11 TYR 34 H 0.57 0.43 0.02 -0.55 8.29 8.76 1dvvA11 TYR 34 HA 0.03 0.06 0.46 -0.75 4.56 4.36 1dvvA11 TYR 34 HB2 0.14 0.16 0.15 -0.04 3.06 3.48 1dvvA11 TYR 34 HB3 0.08 -0.17 0.12 -0.04 2.98 2.97 1dvvA11 TYR 34 HD2 0.17 -0.04 0.08 -0.04 7.15 7.32 1dvvA11 TYR 34 HE2 -0.37 -0.01 -0.00 -0.04 6.85 6.43 1dvvA11 ALA 35 H 0.16 0.12 -0.89 -0.55 8.40 7.24 1dvvA11 ALA 35 HA 0.08 -0.11 0.39 -0.75 4.34 3.94 1dvvA11 ALA 35 HB3 0.06 0.09 0.10 -0.04 1.41 1.62 1dvvA11 GLY 36 H 0.05 0.10 0.17 -0.55 8.43 8.20 1dvvA11 GLY 36 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 1dvvA11 GLY 36 HA3 0.01 0.24 0.85 -0.51 4.01 4.60 1dvvA11 GLN 37 H 0.04 0.61 -0.04 -0.55 8.47 8.53 1dvvA11 GLN 37 HA 0.01 0.03 0.43 -0.75 4.36 4.08 1dvvA11 GLN 37 HB2 0.11 0.00 0.23 -0.04 2.15 2.45 1dvvA11 GLN 37 HB3 0.06 -0.10 -0.00 -0.04 2.02 1.94 1dvvA11 GLN 37 HG2 -0.03 0.01 -0.00 -0.04 2.40 2.34 1dvvA11 GLN 37 HG3 -0.00 0.13 0.12 -0.04 2.39 2.60 1dvvA11 GLN 37 HE21 -0.10 0.02 0.03 -0.04 6.97 6.88 1dvvA11 GLN 37 HE22 -0.13 0.00 -0.00 -0.04 7.69 7.52 1dvvA11 ALA 38 H 0.02 0.19 0.17 -0.55 8.40 8.23 1dvvA11 ALA 38 HA 0.03 0.14 0.56 -0.75 4.34 4.31 1dvvA11 ALA 38 HB3 0.01 0.02 0.20 -0.04 1.41 1.60 1dvvA11 GLY 39 H 0.06 0.24 -0.62 -0.55 8.43 7.57 1dvvA11 GLY 39 HA2 0.05 0.02 0.30 -0.51 4.01 3.86 1dvvA11 GLY 39 HA3 0.05 0.18 0.56 -0.51 4.01 4.29 1dvvA11 ALA 40 H 0.09 0.27 0.12 -0.55 8.40 8.33 1dvvA11 ALA 40 HA 0.19 0.14 0.55 -0.75 4.34 4.46 1dvvA11 ALA 40 HB3 0.22 0.06 0.11 -0.04 1.41 1.76 1dvvA11 GLU 41 H 0.08 0.07 -0.25 -0.55 8.60 7.95 1dvvA11 GLU 41 HA 0.05 0.13 0.41 -0.75 4.29 4.12 1dvvA11 GLU 41 HB2 0.03 0.06 0.03 -0.04 2.09 2.17 1dvvA11 GLU 41 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 1dvvA11 GLU 41 HG2 0.05 -0.12 -0.10 -0.04 2.34 2.12 1dvvA11 GLU 41 HG3 0.03 0.07 -0.13 -0.04 2.34 2.27 1dvvA11 ALA 42 H 0.08 0.17 -0.42 -0.55 8.40 7.69 1dvvA11 ALA 42 HA 0.05 0.11 0.44 -0.75 4.34 4.19 1dvvA11 ALA 42 HB3 0.07 0.07 0.07 -0.04 1.41 1.58 1dvvA11 TYR 43 H 0.21 0.23 -0.08 -0.55 8.29 8.10 1dvvA11 TYR 43 HA 0.04 0.08 0.44 -0.75 4.56 4.36 1dvvA11 TYR 43 HB2 0.05 0.02 0.09 -0.04 3.06 3.18 1dvvA11 TYR 43 HB3 0.07 0.03 0.13 -0.04 2.98 3.18 1dvvA11 TYR 43 HD2 0.07 -0.00 -0.06 -0.04 7.15 7.12 1dvvA11 TYR 43 HE2 0.07 0.04 -0.07 -0.04 6.85 6.84 1dvvA11 LEU 44 H 0.11 0.32 -0.35 -0.55 8.37 7.90 1dvvA11 LEU 44 HA -0.15 0.06 0.35 -0.75 4.35 3.86 1dvvA11 LEU 44 HB2 0.03 -0.04 0.21 -0.04 1.64 1.80 1dvvA11 LEU 44 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 1dvvA11 LEU 44 HG 0.10 0.07 0.12 -0.04 1.64 1.89 1dvvA11 LEU 44 HD13 -0.01 -0.06 -0.18 -0.04 0.93 0.64 1dvvA11 LEU 44 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.80 1dvvA11 ALA 45 H -0.01 0.27 -0.67 -0.55 8.40 7.44 1dvvA11 ALA 45 HA -0.02 0.10 0.40 -0.75 4.34 4.07 1dvvA11 ALA 45 HB3 0.00 0.04 0.03 -0.04 1.41 1.45 1dvvA11 GLN 46 H -0.07 0.38 -0.10 -0.55 8.47 8.13 1dvvA11 GLN 46 HA -0.03 0.03 0.48 -0.75 4.36 4.08 1dvvA11 GLN 46 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 1dvvA11 GLN 46 HB3 -0.08 0.06 -0.00 -0.04 2.02 1.96 1dvvA11 GLN 46 HG2 -0.00 0.01 0.09 -0.04 2.40 2.46 1dvvA11 GLN 46 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 1dvvA11 GLN 46 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.96 1dvvA11 GLN 46 HE22 0.03 0.00 0.00 -0.04 7.69 7.68 1dvvA11 ARG 47 H -0.25 0.35 -0.47 -0.55 8.46 7.55 1dvvA11 ARG 47 HA -0.13 0.17 0.55 -0.75 4.34 4.17 1dvvA11 ARG 47 HB2 -0.32 0.06 0.09 -0.04 1.90 1.69 1dvvA11 ARG 47 HB3 -0.15 -0.03 -0.02 -0.04 1.80 1.57 1dvvA11 ARG 47 HG2 -0.87 -0.06 -0.14 -0.04 1.67 0.56 1dvvA11 ARG 47 HG3 -1.84 -0.06 -0.13 -0.04 1.67 -0.39 1dvvA11 ARG 47 HD2 0.03 0.00 -0.10 -0.04 3.22 3.11 1dvvA11 ARG 47 HD3 -0.09 0.02 -0.11 -0.04 3.22 3.00 1dvvA11 ILE 48 H -0.07 0.30 -0.23 -0.55 8.25 7.70 1dvvA11 ILE 48 HA 0.03 0.12 0.60 -0.75 4.18 4.18 1dvvA11 ILE 48 HB -0.01 0.05 0.19 -0.04 1.89 2.09 1dvvA11 ILE 48 HG12 0.05 -0.07 0.00 -0.04 1.49 1.44 1dvvA11 ILE 48 HG13 -0.01 0.04 0.07 -0.04 1.21 1.27 1dvvA11 ILE 48 HG23 0.04 -0.03 -0.00 -0.04 0.93 0.89 1dvvA11 ILE 48 HD13 0.02 -0.08 -0.11 -0.04 0.88 0.67 1dvvA11 LYS 49 H -0.03 0.23 -0.29 -0.55 8.42 7.78 1dvvA11 LYS 49 HA -0.00 0.08 0.62 -0.75 4.32 4.27 1dvvA11 LYS 49 HB2 -0.01 0.18 0.14 -0.04 1.87 2.14 1dvvA11 LYS 49 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 1dvvA11 LYS 49 HG2 -0.00 0.07 0.06 -0.04 1.46 1.55 1dvvA11 LYS 49 HG3 -0.01 0.17 -0.05 -0.04 1.46 1.54 1dvvA11 LYS 49 HD2 -0.00 -0.21 -0.00 -0.04 1.69 1.43 1dvvA11 LYS 49 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.64 1dvvA11 LYS 49 HE2 -0.00 0.12 -0.03 -0.04 2.99 3.04 1dvvA11 LYS 49 HE3 -0.00 -0.10 -0.04 -0.04 2.99 2.81 1dvvA11 ASN 50 H -0.01 0.06 -0.32 -0.55 8.53 7.71 1dvvA11 ASN 50 HA 0.01 0.14 0.89 -0.75 4.76 5.03 1dvvA11 ASN 50 HB2 -0.01 0.15 0.10 -0.04 2.88 3.08 1dvvA11 ASN 50 HB3 0.01 -0.03 0.14 -0.04 2.79 2.87 1dvvA11 ASN 50 HD21 -0.01 0.34 0.06 -0.04 7.03 7.38 1dvvA11 ASN 50 HD22 -0.00 -0.10 -0.07 -0.04 7.74 7.52 1dvvA11 GLY 51 H 0.00 -0.09 -0.25 -0.55 8.43 7.55 1dvvA11 GLY 51 HA2 0.03 0.08 0.38 -0.51 4.01 4.00 1dvvA11 GLY 51 HA3 0.03 0.24 -0.02 -0.51 4.01 3.75 1dvvA11 SER 52 H 0.05 0.01 0.31 -0.55 8.46 8.29 1dvvA11 SER 52 HA 0.04 0.03 0.36 -0.75 4.49 4.17 1dvvA11 SER 52 HB2 0.03 0.24 0.36 -0.04 3.95 4.54 1dvvA11 SER 52 HB3 0.04 -0.11 -0.48 -0.04 3.93 3.34 1dvvA11 GLN 53 H 0.05 0.14 0.12 -0.55 8.47 8.23 1dvvA11 GLN 53 HA 0.08 0.17 0.64 -0.75 4.36 4.49 1dvvA11 GLN 53 HB2 0.05 0.03 -0.04 -0.04 2.15 2.14 1dvvA11 GLN 53 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 1dvvA11 GLN 53 HG2 0.04 0.04 -0.19 -0.04 2.40 2.24 1dvvA11 GLN 53 HG3 0.03 0.04 -0.00 -0.04 2.39 2.41 1dvvA11 GLN 53 HE21 0.04 0.03 -0.44 -0.04 6.97 6.56 1dvvA11 GLN 53 HE22 0.04 0.03 -0.05 -0.04 7.69 7.66 1dvvA11 GLY 54 H 0.05 0.24 0.07 -0.55 8.43 8.24 1dvvA11 GLY 54 HA2 0.02 0.01 0.20 -0.51 4.01 3.73 1dvvA11 GLY 54 HA3 0.02 0.07 0.35 -0.51 4.01 3.95 1dvvA11 VAL 55 H 0.08 -0.04 -0.53 -0.55 8.24 7.20 1dvvA11 VAL 55 HA -0.04 0.17 0.61 -0.75 4.13 4.12 1dvvA11 VAL 55 HB 0.30 -0.19 0.17 -0.04 2.12 2.36 1dvvA11 VAL 55 HG13 0.20 -0.00 -0.04 -0.04 0.97 1.09 1dvvA11 VAL 55 HG23 0.12 -0.03 -0.22 -0.04 0.95 0.78 1dvvA11 TRP 56 H 0.28 -0.02 0.16 -0.55 7.97 7.84 1dvvA11 TRP 56 HA 0.08 0.23 0.86 -0.75 4.62 5.03 1dvvA11 TRP 56 HB2 0.05 -0.02 0.14 -0.04 3.23 3.36 1dvvA11 TRP 56 HB3 0.05 0.01 0.03 -0.04 3.23 3.28 1dvvA11 TRP 56 HD1 0.08 -0.02 -0.06 -0.04 7.22 7.18 1dvvA11 TRP 56 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.09 1dvvA11 TRP 56 HE3 0.08 -0.01 0.02 -0.04 7.59 7.63 1dvvA11 TRP 56 HZ2 -0.12 -0.00 0.04 -0.04 7.44 7.32 1dvvA11 TRP 56 HZ3 0.10 -0.01 -0.04 -0.04 7.13 7.14 1dvvA11 TRP 56 HH2 0.24 0.01 0.07 -0.04 7.19 7.48 1dvvA11 GLY 57 H 0.23 -0.02 0.22 -0.55 8.43 8.32 1dvvA11 GLY 57 HA2 0.10 0.23 0.68 -0.51 4.01 4.51 1dvvA11 GLY 57 HA3 0.11 0.09 0.34 -0.51 4.01 4.03 1dvvA11 PRO 58 HA 0.04 0.02 0.40 -0.51 4.44 4.39 1dvvA11 PRO 58 HB2 0.03 0.06 0.07 -0.04 2.28 2.39 1dvvA11 PRO 58 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 1dvvA11 PRO 58 HG2 0.03 0.07 0.06 -0.04 2.03 2.14 1dvvA11 PRO 58 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 1dvvA11 PRO 58 HD2 0.05 0.16 0.18 -0.04 3.68 4.03 1dvvA11 PRO 58 HD3 0.05 0.17 0.21 -0.04 3.65 4.05 1dvvA11 ILE 59 H 0.06 -0.01 -0.88 -0.55 8.25 6.87 1dvvA11 ILE 59 HA 0.03 0.21 0.81 -0.75 4.18 4.48 1dvvA11 ILE 59 HB 0.04 -0.03 0.11 -0.04 1.89 1.97 1dvvA11 ILE 59 HG12 0.02 0.05 -0.20 -0.04 1.49 1.32 1dvvA11 ILE 59 HG13 0.03 -0.11 -0.10 -0.04 1.21 0.98 1dvvA11 ILE 59 HG23 0.00 0.04 -0.13 -0.04 0.93 0.81 1dvvA11 ILE 59 HD13 -0.00 0.03 -0.01 -0.04 0.88 0.86 1dvvA11 PRO 60 HA 0.06 0.21 -0.32 -0.51 4.44 3.88 1dvvA11 PRO 60 HB2 0.03 0.13 -0.18 -0.04 2.28 2.22 1dvvA11 PRO 60 HB3 0.04 -0.17 -0.11 -0.04 2.02 1.74 1dvvA11 PRO 60 HG2 0.02 0.05 0.04 -0.04 2.03 2.11 1dvvA11 PRO 60 HG3 0.03 -0.01 0.05 -0.04 2.03 2.05 1dvvA11 PRO 60 HD2 0.03 0.09 0.24 -0.04 3.68 3.99 1dvvA11 PRO 60 HD3 0.03 0.39 0.05 -0.04 3.65 4.09 1dvvA11 MET 61 H 0.08 0.39 0.28 -0.55 8.47 8.67 1dvvA11 MET 61 HA 0.04 0.10 0.45 -0.75 4.52 4.35 1dvvA11 MET 61 HB2 0.11 0.00 0.17 -0.04 2.15 2.39 1dvvA11 MET 61 HB3 0.08 -0.18 0.27 -0.04 2.03 2.17 1dvvA11 MET 61 HG2 0.06 0.19 -0.05 -0.04 2.63 2.79 1dvvA11 MET 61 HG3 0.13 -0.08 0.02 -0.04 2.56 2.59 1dvvA11 MET 61 HE3 0.12 -0.03 -0.00 -0.04 2.10 2.14 1dvvA11 PRO 62 HA 0.02 0.08 0.34 -0.51 4.44 4.37 1dvvA11 PRO 62 HB2 0.02 0.05 -0.05 -0.04 2.28 2.26 1dvvA11 PRO 62 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1dvvA11 PRO 62 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1dvvA11 PRO 62 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1dvvA11 PRO 62 HD2 0.02 0.03 0.19 -0.04 3.68 3.88 1dvvA11 PRO 62 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 1dvvA11 PRO 63 HA 0.02 -0.07 -0.28 -0.51 4.44 3.59 1dvvA11 PRO 63 HB2 0.01 -0.03 -0.06 -0.04 2.28 2.15 1dvvA11 PRO 63 HB3 0.01 0.04 0.05 -0.04 2.02 2.09 1dvvA11 PRO 63 HG2 0.01 -0.09 0.06 -0.04 2.03 1.97 1dvvA11 PRO 63 HG3 0.01 0.15 0.09 -0.04 2.03 2.25 1dvvA11 PRO 63 HD2 0.01 -0.01 0.15 -0.04 3.68 3.79 1dvvA11 PRO 63 HD3 0.02 0.22 0.15 -0.04 3.65 4.01 1dvvA11 ASN 64 H 0.01 0.18 -0.04 -0.55 8.53 8.14 1dvvA11 ASN 64 HA 0.01 0.16 0.80 -0.75 4.76 4.97 1dvvA11 ASN 64 HB2 0.01 0.11 0.15 -0.04 2.88 3.12 1dvvA11 ASN 64 HB3 0.01 -0.10 0.10 -0.04 2.79 2.76 1dvvA11 ASN 64 HD21 0.04 -0.01 -0.07 -0.04 7.03 6.95 1dvvA11 ASN 64 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1dvvA11 ALA 65 H -0.00 0.18 0.09 -0.55 8.40 8.12 1dvvA11 ALA 65 HA -0.00 0.21 0.60 -0.75 4.34 4.39 1dvvA11 ALA 65 HB3 -0.00 0.00 0.15 -0.04 1.41 1.51 1dvvA11 VAL 66 H -0.00 0.28 -0.72 -0.55 8.24 7.25 1dvvA11 VAL 66 HA -0.02 0.04 0.57 -0.75 4.13 3.97 1dvvA11 VAL 66 HB -0.02 -0.14 -0.11 -0.04 2.12 1.81 1dvvA11 VAL 66 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 1dvvA11 VAL 66 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.88 1dvvA11 SER 67 H -0.01 0.22 0.19 -0.55 8.46 8.31 1dvvA11 SER 67 HA -0.01 0.12 0.32 -0.75 4.49 4.17 1dvvA11 SER 67 HB2 -0.01 0.02 0.13 -0.04 3.95 4.06 1dvvA11 SER 67 HB3 -0.01 0.16 0.19 -0.04 3.93 4.23 1dvvA11 ASP 68 H -0.00 0.19 0.17 -0.55 8.40 8.21 1dvvA11 ASP 68 HA -0.00 0.15 0.32 -0.75 4.63 4.34 1dvvA11 ASP 68 HB2 0.00 0.03 0.03 -0.04 2.71 2.73 1dvvA11 ASP 68 HB3 0.00 0.08 0.13 -0.04 2.70 2.87 1dvvA11 ASP 69 H -0.01 -0.01 -0.62 -0.55 8.40 7.22 1dvvA11 ASP 69 HA -0.00 0.09 0.41 -0.75 4.63 4.37 1dvvA11 ASP 69 HB2 -0.01 -0.07 0.05 -0.04 2.71 2.65 1dvvA11 ASP 69 HB3 -0.01 0.06 -0.03 -0.04 2.70 2.68 1dvvA11 GLU 70 H -0.02 0.16 -0.13 -0.55 8.60 8.06 1dvvA11 GLU 70 HA -0.04 0.05 0.39 -0.75 4.29 3.94 1dvvA11 GLU 70 HB2 -0.02 0.05 -0.00 -0.04 2.09 2.07 1dvvA11 GLU 70 HB3 -0.04 0.04 -0.06 -0.04 1.99 1.89 1dvvA11 GLU 70 HG2 -0.04 0.03 0.02 -0.04 2.34 2.30 1dvvA11 GLU 70 HG3 -0.03 -0.06 0.04 -0.04 2.34 2.26 1dvvA11 ALA 71 H -0.01 0.63 -0.30 -0.55 8.40 8.17 1dvvA11 ALA 71 HA -0.00 0.01 0.33 -0.75 4.34 3.92 1dvvA11 ALA 71 HB3 -0.01 0.07 -0.01 -0.04 1.41 1.42 1dvvA11 GLN 72 H -0.01 0.24 -0.88 -0.55 8.47 7.28 1dvvA11 GLN 72 HA 0.01 0.06 0.51 -0.75 4.36 4.18 1dvvA11 GLN 72 HB2 0.00 0.20 0.38 -0.04 2.15 2.69 1dvvA11 GLN 72 HB3 0.01 -0.07 0.04 -0.04 2.02 1.96 1dvvA11 GLN 72 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1dvvA11 GLN 72 HG3 0.01 -0.02 -0.03 -0.04 2.39 2.31 1dvvA11 GLN 72 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 1dvvA11 GLN 72 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 1dvvA11 THR 73 H -0.01 0.53 -0.00 -0.55 8.28 8.25 1dvvA11 THR 73 HA 0.02 0.03 0.44 -0.75 4.39 4.12 1dvvA11 THR 73 HB -0.05 0.04 0.03 -0.04 4.32 4.29 1dvvA11 THR 73 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 1dvvA11 LEU 74 H -0.00 0.42 -0.41 -0.55 8.37 7.84 1dvvA11 LEU 74 HA 0.06 -0.00 0.36 -0.75 4.35 4.01 1dvvA11 LEU 74 HB2 0.02 0.10 0.10 -0.04 1.64 1.81 1dvvA11 LEU 74 HB3 0.06 -0.02 -0.02 -0.04 1.64 1.62 1dvvA11 LEU 74 HG -0.08 0.14 0.00 -0.04 1.64 1.67 1dvvA11 LEU 74 HD13 -0.04 -0.04 -0.40 -0.04 0.93 0.41 1dvvA11 LEU 74 HD23 -0.24 -0.03 -0.18 -0.04 0.89 0.40 1dvvA11 ALA 75 H 0.04 0.42 -0.42 -0.55 8.40 7.89 1dvvA11 ALA 75 HA 0.02 0.06 0.41 -0.75 4.34 4.07 1dvvA11 ALA 75 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1dvvA11 LYS 76 H 0.04 0.54 -0.05 -0.55 8.42 8.40 1dvvA11 LYS 76 HA 0.02 -0.02 0.30 -0.75 4.32 3.87 1dvvA11 LYS 76 HB2 0.06 0.09 0.08 -0.04 1.87 2.05 1dvvA11 LYS 76 HB3 0.04 -0.02 0.03 -0.04 1.79 1.80 1dvvA11 LYS 76 HG2 0.03 -0.12 0.04 -0.04 1.46 1.37 1dvvA11 LYS 76 HG3 0.03 0.31 0.10 -0.04 1.46 1.86 1dvvA11 LYS 76 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 1dvvA11 LYS 76 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1dvvA11 LYS 76 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1dvvA11 LYS 76 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 1dvvA11 TRP 77 H 0.18 0.25 -0.91 -0.55 7.97 6.94 1dvvA11 TRP 77 HA -0.11 -0.00 0.37 -0.75 4.62 4.13 1dvvA11 TRP 77 HB2 -0.11 0.09 0.07 -0.04 3.23 3.24 1dvvA11 TRP 77 HB3 -0.19 0.28 0.16 -0.04 3.23 3.43 1dvvA11 TRP 77 HD1 -0.10 -0.02 -0.04 -0.04 7.22 7.02 1dvvA11 TRP 77 HE1 -0.08 -0.03 -0.05 -0.04 10.20 10.00 1dvvA11 TRP 77 HE3 -0.41 0.16 -0.04 -0.04 7.59 7.25 1dvvA11 TRP 77 HZ2 -0.04 -0.01 -0.08 -0.04 7.44 7.27 1dvvA11 TRP 77 HZ3 -0.21 0.03 -0.14 -0.04 7.13 6.78 1dvvA11 TRP 77 HH2 0.16 0.01 -0.18 -0.04 7.19 7.14 1dvvA11 ILE 78 H -0.07 0.54 -0.09 -0.55 8.25 8.09 1dvvA11 ILE 78 HA -1.03 -0.02 0.40 -0.75 4.18 2.78 1dvvA11 ILE 78 HB -0.13 0.17 0.25 -0.04 1.89 2.13 1dvvA11 ILE 78 HG12 -0.16 -0.01 0.04 -0.04 1.49 1.32 1dvvA11 ILE 78 HG13 -0.54 -0.05 0.06 -0.04 1.21 0.65 1dvvA11 ILE 78 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.72 1dvvA11 ILE 78 HD13 0.02 0.04 -0.05 -0.04 0.88 0.85 1dvvA11 LEU 79 H -0.11 0.45 -0.15 -0.55 8.37 8.01 1dvvA11 LEU 79 HA -0.07 0.04 0.41 -0.75 4.35 3.98 1dvvA11 LEU 79 HB2 -0.03 0.05 0.03 -0.04 1.64 1.66 1dvvA11 LEU 79 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 1dvvA11 LEU 79 HG -0.00 -0.00 -0.06 -0.04 1.64 1.53 1dvvA11 LEU 79 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1dvvA11 LEU 79 HD23 0.06 0.00 0.00 -0.04 0.89 0.91 1dvvA11 SER 80 H -0.19 0.18 -0.90 -0.55 8.46 7.00 1dvvA11 SER 80 HA -0.06 0.07 0.66 -0.75 4.49 4.41 1dvvA11 SER 80 HB2 -0.01 0.07 0.08 -0.04 3.95 4.04 1dvvA11 SER 80 HB3 -0.07 -0.00 0.20 -0.04 3.93 4.02 1dvvA11 GLN 81 H -0.39 0.40 -0.17 -0.55 8.47 7.77 1dvvA11 GLN 81 HA -0.33 -0.05 0.36 -0.75 4.36 3.57 1dvvA11 GLN 81 HB2 -0.31 0.16 0.13 -0.04 2.15 2.09 1dvvA11 GLN 81 HB3 -0.24 -0.10 0.07 -0.04 2.02 1.71 1dvvA11 GLN 81 HG2 -1.26 0.30 0.13 -0.04 2.40 1.53 1dvvA11 GLN 81 HG3 -0.76 -0.10 0.09 -0.04 2.39 1.57 1dvvA11 GLN 81 HE21 -1.25 0.14 -0.04 -0.04 6.97 5.78 1dvvA11 GLN 81 HE22 -0.09 -0.09 -0.02 -0.04 7.69 7.45 1dvvA11 LYS 82 H -0.12 0.11 -0.53 -0.55 8.42 7.31 1dvvA11 LYS 82 HA -0.05 0.12 0.18 -0.75 4.32 3.82 1dvvA11 LYS 82 HB2 -0.07 0.10 -0.67 -0.04 1.87 1.19 1dvvA11 LYS 82 HB3 -0.05 -0.06 -0.04 -0.04 1.79 1.60 1dvvA11 LYS 82 HG2 -0.03 -0.01 0.10 -0.04 1.46 1.48 1dvvA11 LYS 82 HG3 -0.03 0.05 0.12 -0.04 1.46 1.56 1dvvA11 LYS 82 HD2 -0.03 -0.05 -0.00 -0.04 1.69 1.57 1dvvA11 LYS 82 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1dvvA11 LYS 82 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 1dvvA11 LYS 82 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96