============================================================================= 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 60.844 -0.266 -2.117 -99.200 -91.000 TYR 27 0.840 60.230 3.056 0.285 -99.200 -91.000 TYR 34 0.840 63.219 -6.625 6.878 -99.200 -91.000 TYR 43 0.840 71.035 -8.394 4.344 -99.200 -91.000 TRP 56 1.040 61.004 -6.906 1.966 -99.200 -91.000 TRP6 56 1.020 59.468 -6.574 3.774 -99.200 -91.000 TRP 77 1.040 63.154 8.148 2.443 -99.200 -91.000 TRP6 77 1.020 62.436 6.961 0.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvvA3 GLU 1 HA -0.04 -0.08 0.20 -0.75 4.29 3.61 1dvvA3 GLU 1 HB2 -0.06 -0.02 -0.01 -0.04 2.09 1.96 1dvvA3 GLU 1 HB3 -0.04 0.01 0.04 -0.04 1.99 1.96 1dvvA3 GLU 1 HG2 -0.03 0.01 0.05 -0.04 2.34 2.32 1dvvA3 GLU 1 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.28 1dvvA3 ASP 2 H -0.04 0.08 0.09 -0.55 8.40 7.97 1dvvA3 ASP 2 HA -0.04 0.15 0.40 -0.75 4.63 4.38 1dvvA3 ASP 2 HB2 -0.05 -0.02 0.16 -0.04 2.71 2.77 1dvvA3 ASP 2 HB3 -0.04 -0.14 0.05 -0.04 2.70 2.52 1dvvA3 PRO 3 HA -0.27 0.12 0.36 -0.51 4.44 4.14 1dvvA3 PRO 3 HB2 -0.48 0.03 -0.04 -0.04 2.28 1.75 1dvvA3 PRO 3 HB3 -0.13 0.12 0.05 -0.04 2.02 2.02 1dvvA3 PRO 3 HG2 0.13 0.06 0.08 -0.04 2.03 2.26 1dvvA3 PRO 3 HG3 0.03 0.10 0.08 -0.04 2.03 2.19 1dvvA3 PRO 3 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 1dvvA3 PRO 3 HD3 -0.03 0.25 0.22 -0.04 3.65 4.05 1dvvA3 GLU 4 H -0.22 0.17 -0.20 -0.55 8.60 7.80 1dvvA3 GLU 4 HA -0.83 0.08 0.37 -0.75 4.29 3.15 1dvvA3 GLU 4 HB2 0.06 0.04 0.02 -0.04 2.09 2.17 1dvvA3 GLU 4 HB3 0.23 0.06 0.07 -0.04 1.99 2.31 1dvvA3 GLU 4 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 1dvvA3 GLU 4 HG3 -0.08 -0.11 -0.09 -0.04 2.34 2.01 1dvvA3 VAL 5 H -0.20 0.19 -0.58 -0.55 8.24 7.10 1dvvA3 VAL 5 HA -0.10 0.08 0.43 -0.75 4.13 3.79 1dvvA3 VAL 5 HB -0.11 0.34 0.10 -0.04 2.12 2.41 1dvvA3 VAL 5 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.73 1dvvA3 VAL 5 HG23 -0.05 -0.02 0.00 -0.04 0.95 0.83 1dvvA3 LEU 6 H -0.20 0.44 -0.05 -0.55 8.37 8.02 1dvvA3 LEU 6 HA -0.12 0.04 0.34 -0.75 4.35 3.85 1dvvA3 LEU 6 HB2 -0.12 -0.03 0.04 -0.04 1.64 1.48 1dvvA3 LEU 6 HB3 -0.12 0.04 0.05 -0.04 1.64 1.57 1dvvA3 LEU 6 HG -0.32 0.09 0.11 -0.04 1.64 1.47 1dvvA3 LEU 6 HD13 -0.24 -0.02 -0.32 -0.04 0.93 0.32 1dvvA3 LEU 6 HD23 -0.14 0.04 -0.10 -0.04 0.89 0.65 1dvvA3 ALA 7 H -0.45 0.26 -0.84 -0.55 8.40 6.82 1dvvA3 ALA 7 HA -0.38 0.04 0.40 -0.75 4.34 3.65 1dvvA3 ALA 7 HB3 -1.29 0.03 0.06 -0.04 1.41 0.16 1dvvA3 LYS 8 H -0.21 0.54 -0.02 -0.55 8.42 8.18 1dvvA3 LYS 8 HA 0.00 -0.13 0.42 -0.75 4.32 3.85 1dvvA3 LYS 8 HB2 -0.04 0.11 0.20 -0.04 1.87 2.10 1dvvA3 LYS 8 HB3 -0.04 0.07 0.04 -0.04 1.79 1.82 1dvvA3 LYS 8 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 1dvvA3 LYS 8 HG3 0.04 -0.02 0.03 -0.04 1.46 1.48 1dvvA3 LYS 8 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 1dvvA3 LYS 8 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1dvvA3 LYS 8 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1dvvA3 LYS 8 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1dvvA3 ASN 9 H -0.10 0.36 -0.38 -0.55 8.53 7.88 1dvvA3 ASN 9 HA -0.03 0.06 0.39 -0.75 4.76 4.43 1dvvA3 ASN 9 HB2 -0.07 0.06 0.05 -0.04 2.88 2.88 1dvvA3 ASN 9 HB3 -0.04 -0.02 0.03 -0.04 2.79 2.72 1dvvA3 ASN 9 HD21 -0.04 -0.10 -0.18 -0.04 7.03 6.66 1dvvA3 ASN 9 HD22 -0.06 -0.05 0.01 -0.04 7.74 7.60 1dvvA3 LYS 10 H -0.07 0.38 -0.24 -0.55 8.42 7.94 1dvvA3 LYS 10 HA -0.02 0.09 0.53 -0.75 4.32 4.16 1dvvA3 LYS 10 HB2 -0.03 -0.00 0.12 -0.04 1.87 1.92 1dvvA3 LYS 10 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.78 1dvvA3 LYS 10 HG2 -0.07 0.12 0.10 -0.04 1.46 1.57 1dvvA3 LYS 10 HG3 -0.06 -0.07 0.01 -0.04 1.46 1.30 1dvvA3 LYS 10 HD2 -0.02 -0.06 -0.07 -0.04 1.69 1.50 1dvvA3 LYS 10 HD3 -0.03 0.06 -0.09 -0.04 1.68 1.59 1dvvA3 LYS 10 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 1dvvA3 LYS 10 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 1dvvA3 GLY 11 H -0.01 0.19 -0.49 -0.55 8.43 7.58 1dvvA3 GLY 11 HA2 0.03 0.05 0.27 -0.51 4.01 3.84 1dvvA3 GLY 11 HA3 0.02 0.22 0.72 -0.51 4.01 4.46 1dvvA3 CYS 12 H 0.05 0.42 0.05 -0.55 8.50 8.46 1dvvA3 CYS 12 HA 0.25 0.13 0.41 -0.75 4.58 4.61 1dvvA3 CYS 12 HB2 0.12 -0.08 0.03 -0.04 2.97 3.00 1dvvA3 CYS 12 HB3 0.45 -0.00 0.03 -0.04 2.97 3.41 1dvvA3 MET 13 H 0.16 0.19 -0.28 -0.55 8.47 8.00 1dvvA3 MET 13 HA 0.41 0.10 0.45 -0.75 4.52 4.72 1dvvA3 MET 13 HB2 0.14 -0.03 -0.00 -0.04 2.15 2.21 1dvvA3 MET 13 HB3 0.17 0.05 0.09 -0.04 2.03 2.31 1dvvA3 MET 13 HG2 0.74 0.01 -0.06 -0.04 2.63 3.28 1dvvA3 MET 13 HG3 0.30 -0.05 -0.10 -0.04 2.56 2.67 1dvvA3 MET 13 HE3 0.31 0.01 0.03 -0.04 2.10 2.40 1dvvA3 ALA 14 H 0.11 0.28 -0.92 -0.55 8.40 7.32 1dvvA3 ALA 14 HA 0.03 0.10 0.58 -0.75 4.34 4.29 1dvvA3 ALA 14 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1dvvA3 CYS 15 H 0.00 0.21 -0.02 -0.55 8.50 8.14 1dvvA3 CYS 15 HA -0.10 0.17 0.83 -0.75 4.58 4.72 1dvvA3 CYS 15 HB2 -0.19 0.07 0.08 -0.04 2.97 2.89 1dvvA3 CYS 15 HB3 -0.26 -0.07 0.04 -0.04 2.97 2.64 1dvvA3 HIS 16 H -0.00 0.19 -0.02 -0.55 8.41 8.03 1dvvA3 HIS 16 HA -0.38 0.14 0.70 -0.75 4.63 4.34 1dvvA3 HIS 16 HB2 -0.19 0.31 0.15 -0.04 3.26 3.50 1dvvA3 HIS 16 HB3 -2.02 -0.12 -0.10 -0.04 3.20 0.91 1dvvA3 HIS 16 HD2 -0.57 0.11 -0.25 -0.04 6.97 6.22 1dvvA3 HIS 16 HE1 0.05 0.02 -0.03 -0.04 7.75 7.74 1dvvA3 ALA 17 H -0.30 0.25 0.03 -0.55 8.40 7.84 1dvvA3 ALA 17 HA -0.04 0.22 0.87 -0.75 4.34 4.64 1dvvA3 ALA 17 HB3 -0.08 -0.01 -0.01 -0.04 1.41 1.26 1dvvA3 ILE 18 H 0.04 0.29 0.13 -0.55 8.25 8.16 1dvvA3 ILE 18 HA 0.04 -0.00 0.41 -0.75 4.18 3.88 1dvvA3 ILE 18 HB 0.02 -0.02 0.12 -0.04 1.89 1.96 1dvvA3 ILE 18 HG12 -0.01 0.06 0.08 -0.04 1.49 1.58 1dvvA3 ILE 18 HG13 0.14 -0.04 0.12 -0.04 1.21 1.38 1dvvA3 ILE 18 HG23 -0.02 0.02 0.01 -0.04 0.93 0.89 1dvvA3 ILE 18 HD13 0.08 0.02 0.05 -0.04 0.88 1.00 1dvvA3 ASP 19 H -0.04 -0.19 -0.69 -0.55 8.40 6.94 1dvvA3 ASP 19 HA -0.05 0.06 0.72 -0.75 4.63 4.60 1dvvA3 ASP 19 HB2 -0.02 0.00 -0.37 -0.04 2.71 2.27 1dvvA3 ASP 19 HB3 -0.02 -0.02 -0.05 -0.04 2.70 2.57 1dvvA3 THR 20 H -0.04 -0.16 0.05 -0.55 8.28 7.59 1dvvA3 THR 20 HA -0.04 0.12 0.44 -0.75 4.39 4.16 1dvvA3 THR 20 HB -0.04 0.10 -0.05 -0.04 4.32 4.29 1dvvA3 THR 20 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 1dvvA3 LYS 21 H -0.04 0.15 0.09 -0.55 8.42 8.06 1dvvA3 LYS 21 HA -0.10 0.15 0.77 -0.75 4.32 4.39 1dvvA3 LYS 21 HB2 -0.04 -0.06 0.20 -0.04 1.87 1.93 1dvvA3 LYS 21 HB3 -0.05 0.10 0.08 -0.04 1.79 1.88 1dvvA3 LYS 21 HG2 -0.08 -0.04 -0.06 -0.04 1.46 1.24 1dvvA3 LYS 21 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 1dvvA3 LYS 21 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.60 1dvvA3 LYS 21 HD3 -0.06 0.08 -0.12 -0.04 1.68 1.54 1dvvA3 LYS 21 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.91 1dvvA3 LYS 21 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.83 1dvvA3 MET 22 H -0.10 0.17 -0.13 -0.55 8.47 7.85 1dvvA3 MET 22 HA -0.05 0.09 0.52 -0.75 4.52 4.32 1dvvA3 MET 22 HB2 -0.11 -0.01 -0.12 -0.04 2.15 1.87 1dvvA3 MET 22 HB3 -0.08 0.07 0.04 -0.04 2.03 2.02 1dvvA3 MET 22 HG2 -0.04 0.01 -0.13 -0.04 2.63 2.43 1dvvA3 MET 22 HG3 -0.05 -0.12 -0.23 -0.04 2.56 2.12 1dvvA3 MET 22 HE3 -0.02 -0.02 -0.43 -0.04 2.10 1.58 1dvvA3 VAL 23 H -0.14 0.36 0.21 -0.55 8.24 8.12 1dvvA3 VAL 23 HA -0.08 0.15 0.79 -0.75 4.13 4.23 1dvvA3 VAL 23 HB -0.17 0.02 0.29 -0.04 2.12 2.21 1dvvA3 VAL 23 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 1dvvA3 VAL 23 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.82 1dvvA3 GLY 24 H -0.28 0.34 0.19 -0.55 8.43 8.13 1dvvA3 GLY 24 HA2 -0.15 0.21 0.81 -0.51 4.01 4.37 1dvvA3 GLY 24 HA3 -0.35 0.00 0.24 -0.51 4.01 3.39 1dvvA3 PRO 25 HA -0.29 0.04 0.36 -0.51 4.44 4.04 1dvvA3 PRO 25 HB2 -1.37 0.06 -0.09 -0.04 2.28 0.84 1dvvA3 PRO 25 HB3 -0.80 0.05 0.01 -0.04 2.02 1.25 1dvvA3 PRO 25 HG2 -2.91 0.03 0.03 -0.04 2.03 -0.87 1dvvA3 PRO 25 HG3 -0.79 0.05 0.03 -0.04 2.03 1.27 1dvvA3 PRO 25 HD2 -0.34 0.09 0.13 -0.04 3.68 3.52 1dvvA3 PRO 25 HD3 -0.22 0.16 0.16 -0.04 3.65 3.71 1dvvA3 ALA 26 H -0.21 0.12 0.11 -0.55 8.40 7.88 1dvvA3 ALA 26 HA -0.24 -0.04 0.43 -0.75 4.34 3.74 1dvvA3 ALA 26 HB3 -0.12 0.03 -0.14 -0.04 1.41 1.15 1dvvA3 TYR 27 H -0.33 0.18 -0.11 -0.55 8.29 7.48 1dvvA3 TYR 27 HA -0.34 0.08 0.36 -0.75 4.56 3.90 1dvvA3 TYR 27 HB2 -0.31 -0.11 0.10 -0.04 3.06 2.70 1dvvA3 TYR 27 HB3 -0.45 0.10 0.07 -0.04 2.98 2.65 1dvvA3 TYR 27 HD2 -0.42 -0.02 -0.06 -0.04 7.15 6.60 1dvvA3 TYR 27 HE2 -0.24 0.02 -0.12 -0.04 6.85 6.47 1dvvA3 LYS 28 H -0.04 0.37 -0.04 -0.55 8.42 8.14 1dvvA3 LYS 28 HA -0.05 0.02 0.40 -0.75 4.32 3.94 1dvvA3 LYS 28 HB2 -0.05 0.03 0.28 -0.04 1.87 2.10 1dvvA3 LYS 28 HB3 -0.03 0.01 0.03 -0.04 1.79 1.76 1dvvA3 LYS 28 HG2 -0.05 -0.03 -0.06 -0.04 1.46 1.27 1dvvA3 LYS 28 HG3 -0.06 -0.09 0.20 -0.04 1.46 1.47 1dvvA3 LYS 28 HD2 -0.03 -0.15 -0.09 -0.04 1.69 1.38 1dvvA3 LYS 28 HD3 -0.03 -0.06 0.04 -0.04 1.68 1.59 1dvvA3 LYS 28 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1dvvA3 LYS 28 HE3 -0.03 0.05 -0.08 -0.04 2.99 2.89 1dvvA3 ASP 29 H -0.08 0.11 -0.29 -0.55 8.40 7.60 1dvvA3 ASP 29 HA 0.00 0.03 0.33 -0.75 4.63 4.24 1dvvA3 ASP 29 HB2 -0.15 0.10 -0.01 -0.04 2.71 2.61 1dvvA3 ASP 29 HB3 -0.06 -0.01 -0.03 -0.04 2.70 2.56 1dvvA3 VAL 30 H -0.11 0.46 -0.65 -0.55 8.24 7.39 1dvvA3 VAL 30 HA 0.22 0.00 0.39 -0.75 4.13 3.99 1dvvA3 VAL 30 HB 0.02 0.28 0.17 -0.04 2.12 2.55 1dvvA3 VAL 30 HG13 0.48 -0.05 -0.09 -0.04 0.97 1.26 1dvvA3 VAL 30 HG23 -0.52 -0.05 -0.17 -0.04 0.95 0.17 1dvvA3 ALA 31 H 0.07 0.53 -0.07 -0.55 8.40 8.38 1dvvA3 ALA 31 HA 0.18 -0.05 0.44 -0.75 4.34 4.16 1dvvA3 ALA 31 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1dvvA3 ALA 32 H 0.08 0.37 -0.35 -0.55 8.40 7.96 1dvvA3 ALA 32 HA 0.05 0.06 0.48 -0.75 4.34 4.18 1dvvA3 ALA 32 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 1dvvA3 LYS 33 H 0.16 0.33 -0.28 -0.55 8.42 8.07 1dvvA3 LYS 33 HA -0.01 0.12 0.66 -0.75 4.32 4.34 1dvvA3 LYS 33 HB2 0.17 0.04 0.09 -0.04 1.87 2.13 1dvvA3 LYS 33 HB3 0.08 0.02 0.14 -0.04 1.79 1.99 1dvvA3 LYS 33 HG2 -0.44 -0.00 -0.02 -0.04 1.46 0.96 1dvvA3 LYS 33 HG3 -0.30 -0.02 -0.06 -0.04 1.46 1.04 1dvvA3 LYS 33 HD2 -0.05 0.02 0.05 -0.04 1.69 1.67 1dvvA3 LYS 33 HD3 0.04 -0.01 0.01 -0.04 1.68 1.67 1dvvA3 LYS 33 HE2 -0.16 -0.01 0.00 -0.04 2.99 2.78 1dvvA3 LYS 33 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 1dvvA3 TYR 34 H 0.17 0.51 0.03 -0.55 8.29 8.45 1dvvA3 TYR 34 HA -0.01 0.06 0.47 -0.75 4.56 4.32 1dvvA3 TYR 34 HB2 0.15 0.25 0.15 -0.04 3.06 3.57 1dvvA3 TYR 34 HB3 0.07 -0.20 0.08 -0.04 2.98 2.89 1dvvA3 TYR 34 HD2 0.21 0.01 0.03 -0.04 7.15 7.36 1dvvA3 TYR 34 HE2 0.25 0.00 -0.04 -0.04 6.85 7.02 1dvvA3 ALA 35 H 0.12 0.17 -0.79 -0.55 8.40 7.35 1dvvA3 ALA 35 HA 0.08 -0.10 0.36 -0.75 4.34 3.93 1dvvA3 ALA 35 HB3 0.05 0.10 0.13 -0.04 1.41 1.65 1dvvA3 GLY 36 H 0.07 0.15 0.38 -0.55 8.43 8.49 1dvvA3 GLY 36 HA2 0.03 -0.04 0.37 -0.51 4.01 3.85 1dvvA3 GLY 36 HA3 0.03 0.13 0.54 -0.51 4.01 4.19 1dvvA3 GLN 37 H 0.08 0.40 0.13 -0.55 8.47 8.53 1dvvA3 GLN 37 HA 0.02 0.04 0.34 -0.75 4.36 4.01 1dvvA3 GLN 37 HB2 0.08 0.07 0.21 -0.04 2.15 2.47 1dvvA3 GLN 37 HB3 0.00 -0.09 -0.06 -0.04 2.02 1.83 1dvvA3 GLN 37 HG2 0.08 0.06 0.08 -0.04 2.40 2.57 1dvvA3 GLN 37 HG3 0.21 0.03 0.07 -0.04 2.39 2.66 1dvvA3 GLN 37 HE21 0.05 0.05 -0.00 -0.04 6.97 7.02 1dvvA3 GLN 37 HE22 -0.09 0.01 -0.02 -0.04 7.69 7.56 1dvvA3 ALA 38 H -0.01 0.14 0.09 -0.55 8.40 8.07 1dvvA3 ALA 38 HA 0.00 0.20 0.65 -0.75 4.34 4.44 1dvvA3 ALA 38 HB3 -0.01 0.01 0.19 -0.04 1.41 1.57 1dvvA3 GLY 39 H 0.01 0.35 -0.41 -0.55 8.43 7.84 1dvvA3 GLY 39 HA2 0.01 -0.00 0.29 -0.51 4.01 3.79 1dvvA3 GLY 39 HA3 0.01 0.26 0.93 -0.51 4.01 4.69 1dvvA3 ALA 40 H 0.00 0.19 0.06 -0.55 8.40 8.10 1dvvA3 ALA 40 HA -0.06 0.14 0.41 -0.75 4.34 4.08 1dvvA3 ALA 40 HB3 -0.12 0.06 0.06 -0.04 1.41 1.38 1dvvA3 GLU 41 H -0.00 0.12 -0.07 -0.55 8.60 8.10 1dvvA3 GLU 41 HA -0.00 0.09 0.29 -0.75 4.29 3.92 1dvvA3 GLU 41 HB2 0.02 0.04 -0.09 -0.04 2.09 2.01 1dvvA3 GLU 41 HB3 0.01 0.08 0.00 -0.04 1.99 2.04 1dvvA3 GLU 41 HG2 0.01 -0.13 -0.02 -0.04 2.34 2.17 1dvvA3 GLU 41 HG3 0.01 0.02 -0.12 -0.04 2.34 2.21 1dvvA3 ALA 42 H 0.02 0.08 -0.60 -0.55 8.40 7.35 1dvvA3 ALA 42 HA 0.02 0.05 0.38 -0.75 4.34 4.04 1dvvA3 ALA 42 HB3 0.04 0.09 0.07 -0.04 1.41 1.56 1dvvA3 TYR 43 H 0.12 0.37 -0.03 -0.55 8.29 8.21 1dvvA3 TYR 43 HA -0.02 0.02 0.42 -0.75 4.56 4.23 1dvvA3 TYR 43 HB2 -0.04 0.01 0.11 -0.04 3.06 3.11 1dvvA3 TYR 43 HB3 -0.08 0.09 0.11 -0.04 2.98 3.05 1dvvA3 TYR 43 HD2 -0.06 -0.00 -0.05 -0.04 7.15 7.00 1dvvA3 TYR 43 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1dvvA3 LEU 44 H 0.00 0.29 -0.80 -0.55 8.37 7.32 1dvvA3 LEU 44 HA -0.10 0.07 0.46 -0.75 4.35 4.02 1dvvA3 LEU 44 HB2 -0.01 0.09 0.18 -0.04 1.64 1.86 1dvvA3 LEU 44 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 1dvvA3 LEU 44 HG -0.10 0.17 -0.17 -0.04 1.64 1.49 1dvvA3 LEU 44 HD13 -0.03 -0.04 -0.21 -0.04 0.93 0.61 1dvvA3 LEU 44 HD23 0.03 0.00 -0.06 -0.04 0.89 0.83 1dvvA3 ALA 45 H -0.03 0.46 -0.15 -0.55 8.40 8.14 1dvvA3 ALA 45 HA -0.01 0.11 0.46 -0.75 4.34 4.14 1dvvA3 ALA 45 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1dvvA3 GLN 46 H -0.09 0.35 -0.15 -0.55 8.47 8.04 1dvvA3 GLN 46 HA -0.05 0.07 0.48 -0.75 4.36 4.11 1dvvA3 GLN 46 HB2 -0.15 0.05 0.12 -0.04 2.15 2.13 1dvvA3 GLN 46 HB3 -0.06 0.02 0.01 -0.04 2.02 1.95 1dvvA3 GLN 46 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 1dvvA3 GLN 46 HG3 -0.00 0.07 0.02 -0.04 2.39 2.43 1dvvA3 GLN 46 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1dvvA3 GLN 46 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.66 1dvvA3 ARG 47 H -0.30 0.40 -0.29 -0.55 8.46 7.72 1dvvA3 ARG 47 HA -0.16 0.14 0.43 -0.75 4.34 4.00 1dvvA3 ARG 47 HB2 -0.28 0.05 0.10 -0.04 1.90 1.74 1dvvA3 ARG 47 HB3 -0.15 -0.05 -0.02 -0.04 1.80 1.54 1dvvA3 ARG 47 HG2 -1.08 -0.09 0.03 -0.04 1.67 0.48 1dvvA3 ARG 47 HG3 -1.62 -0.04 -0.01 -0.04 1.67 -0.03 1dvvA3 ARG 47 HD2 -0.09 -0.01 -0.07 -0.04 3.22 3.01 1dvvA3 ARG 47 HD3 -0.15 0.05 -0.10 -0.04 3.22 2.98 1dvvA3 ILE 48 H -0.07 0.19 -0.58 -0.55 8.25 7.25 1dvvA3 ILE 48 HA 0.04 0.07 0.56 -0.75 4.18 4.11 1dvvA3 ILE 48 HB 0.00 0.08 0.31 -0.04 1.89 2.24 1dvvA3 ILE 48 HG12 0.10 -0.09 0.02 -0.04 1.49 1.48 1dvvA3 ILE 48 HG13 0.04 0.02 0.05 -0.04 1.21 1.28 1dvvA3 ILE 48 HG23 0.05 -0.03 -0.08 -0.04 0.93 0.83 1dvvA3 ILE 48 HD13 0.06 -0.08 -0.15 -0.04 0.88 0.67 1dvvA3 LYS 49 H -0.02 0.33 -0.17 -0.55 8.42 8.01 1dvvA3 LYS 49 HA 0.00 0.08 0.63 -0.75 4.32 4.28 1dvvA3 LYS 49 HB2 -0.01 0.11 0.20 -0.04 1.87 2.13 1dvvA3 LYS 49 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1dvvA3 LYS 49 HG2 -0.00 0.01 0.15 -0.04 1.46 1.58 1dvvA3 LYS 49 HG3 -0.00 0.02 0.05 -0.04 1.46 1.48 1dvvA3 LYS 49 HD2 -0.00 -0.19 -0.08 -0.04 1.69 1.37 1dvvA3 LYS 49 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1dvvA3 LYS 49 HE2 -0.00 0.17 -0.33 -0.04 2.99 2.78 1dvvA3 LYS 49 HE3 -0.00 -0.21 -0.13 -0.04 2.99 2.60 1dvvA3 ASN 50 H -0.02 0.05 -0.48 -0.55 8.53 7.54 1dvvA3 ASN 50 HA 0.00 0.14 0.90 -0.75 4.76 5.04 1dvvA3 ASN 50 HB2 -0.01 -0.09 -0.03 -0.04 2.88 2.71 1dvvA3 ASN 50 HB3 -0.03 0.12 0.10 -0.04 2.79 2.95 1dvvA3 ASN 50 HD21 0.01 0.01 0.19 -0.04 7.03 7.20 1dvvA3 ASN 50 HD22 0.01 -0.08 0.10 -0.04 7.74 7.72 1dvvA3 GLY 51 H 0.00 -0.01 -0.27 -0.55 8.43 7.61 1dvvA3 GLY 51 HA2 0.04 -0.05 0.33 -0.51 4.01 3.82 1dvvA3 GLY 51 HA3 0.03 0.16 0.17 -0.51 4.01 3.86 1dvvA3 SER 52 H 0.06 0.07 0.28 -0.55 8.46 8.33 1dvvA3 SER 52 HA 0.04 0.06 0.45 -0.75 4.49 4.29 1dvvA3 SER 52 HB2 0.02 0.29 0.03 -0.04 3.95 4.25 1dvvA3 SER 52 HB3 0.03 -0.11 -0.24 -0.04 3.93 3.57 1dvvA3 GLN 53 H 0.06 0.17 0.14 -0.55 8.47 8.29 1dvvA3 GLN 53 HA 0.09 0.13 0.78 -0.75 4.36 4.60 1dvvA3 GLN 53 HB2 0.05 0.10 0.05 -0.04 2.15 2.31 1dvvA3 GLN 53 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 1dvvA3 GLN 53 HG2 0.05 -0.08 -0.03 -0.04 2.40 2.29 1dvvA3 GLN 53 HG3 0.04 0.04 -0.01 -0.04 2.39 2.41 1dvvA3 GLN 53 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 1dvvA3 GLN 53 HE22 0.04 0.01 -0.03 -0.04 7.69 7.68 1dvvA3 GLY 54 H 0.07 0.30 0.10 -0.55 8.43 8.35 1dvvA3 GLY 54 HA2 0.04 0.02 0.20 -0.51 4.01 3.76 1dvvA3 GLY 54 HA3 0.04 0.08 0.36 -0.51 4.01 3.98 1dvvA3 VAL 55 H 0.11 -0.06 -0.69 -0.55 8.24 7.06 1dvvA3 VAL 55 HA 0.04 0.15 0.54 -0.75 4.13 4.11 1dvvA3 VAL 55 HB 0.35 -0.13 0.10 -0.04 2.12 2.40 1dvvA3 VAL 55 HG13 0.28 -0.00 -0.06 -0.04 0.97 1.14 1dvvA3 VAL 55 HG23 0.14 -0.00 -0.30 -0.04 0.95 0.75 1dvvA3 TRP 56 H 0.31 -0.01 0.09 -0.55 7.97 7.82 1dvvA3 TRP 56 HA 0.03 0.23 0.83 -0.75 4.62 4.96 1dvvA3 TRP 56 HB2 0.06 -0.01 0.12 -0.04 3.23 3.36 1dvvA3 TRP 56 HB3 0.03 0.02 -0.00 -0.04 3.23 3.23 1dvvA3 TRP 56 HD1 0.16 -0.02 -0.10 -0.04 7.22 7.22 1dvvA3 TRP 56 HE1 0.40 -0.02 -0.07 -0.04 10.20 10.46 1dvvA3 TRP 56 HE3 -0.03 -0.01 0.02 -0.04 7.59 7.53 1dvvA3 TRP 56 HZ2 0.24 -0.02 0.03 -0.04 7.44 7.65 1dvvA3 TRP 56 HZ3 -0.11 -0.00 -0.04 -0.04 7.13 6.94 1dvvA3 TRP 56 HH2 -0.19 0.05 0.09 -0.04 7.19 7.10 1dvvA3 GLY 57 H 0.22 -0.00 0.14 -0.55 8.43 8.24 1dvvA3 GLY 57 HA2 0.09 0.17 0.41 -0.51 4.01 4.16 1dvvA3 GLY 57 HA3 0.11 0.10 0.33 -0.51 4.01 4.05 1dvvA3 PRO 58 HA 0.04 0.03 0.41 -0.51 4.44 4.41 1dvvA3 PRO 58 HB2 0.03 0.07 0.06 -0.04 2.28 2.40 1dvvA3 PRO 58 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 1dvvA3 PRO 58 HG2 0.03 0.07 0.05 -0.04 2.03 2.14 1dvvA3 PRO 58 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1dvvA3 PRO 58 HD2 0.05 0.17 0.16 -0.04 3.68 4.02 1dvvA3 PRO 58 HD3 0.05 0.16 0.20 -0.04 3.65 4.02 1dvvA3 ILE 59 H 0.07 -0.04 -0.91 -0.55 8.25 6.83 1dvvA3 ILE 59 HA 0.03 0.22 0.86 -0.75 4.18 4.54 1dvvA3 ILE 59 HB 0.03 -0.03 0.13 -0.04 1.89 1.98 1dvvA3 ILE 59 HG12 0.02 0.06 -0.21 -0.04 1.49 1.32 1dvvA3 ILE 59 HG13 0.03 -0.16 -0.15 -0.04 1.21 0.89 1dvvA3 ILE 59 HG23 -0.00 0.04 -0.07 -0.04 0.93 0.86 1dvvA3 ILE 59 HD13 -0.00 0.04 0.00 -0.04 0.88 0.88 1dvvA3 PRO 60 HA 0.08 0.20 0.33 -0.51 4.44 4.54 1dvvA3 PRO 60 HB2 0.04 0.11 -0.31 -0.04 2.28 2.09 1dvvA3 PRO 60 HB3 0.05 -0.12 -0.44 -0.04 2.02 1.48 1dvvA3 PRO 60 HG2 0.03 0.05 0.00 -0.04 2.03 2.08 1dvvA3 PRO 60 HG3 0.04 -0.03 0.01 -0.04 2.03 2.01 1dvvA3 PRO 60 HD2 0.03 0.12 0.24 -0.04 3.68 4.02 1dvvA3 PRO 60 HD3 0.04 0.23 -0.28 -0.04 3.65 3.61 1dvvA3 MET 61 H 0.09 0.35 0.31 -0.55 8.47 8.67 1dvvA3 MET 61 HA 0.03 0.11 0.47 -0.75 4.52 4.37 1dvvA3 MET 61 HB2 0.12 -0.02 0.16 -0.04 2.15 2.37 1dvvA3 MET 61 HB3 0.09 -0.16 0.29 -0.04 2.03 2.21 1dvvA3 MET 61 HG2 0.06 0.10 -0.33 -0.04 2.63 2.42 1dvvA3 MET 61 HG3 0.07 0.03 0.01 -0.04 2.56 2.62 1dvvA3 MET 61 HE3 0.09 -0.01 -0.06 -0.04 2.10 2.08 1dvvA3 PRO 62 HA 0.02 0.07 0.34 -0.51 4.44 4.36 1dvvA3 PRO 62 HB2 0.01 0.05 -0.06 -0.04 2.28 2.25 1dvvA3 PRO 62 HB3 0.01 -0.00 0.07 -0.04 2.02 2.05 1dvvA3 PRO 62 HG2 0.00 -0.01 0.06 -0.04 2.03 2.05 1dvvA3 PRO 62 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1dvvA3 PRO 62 HD2 0.01 0.01 0.19 -0.04 3.68 3.85 1dvvA3 PRO 62 HD3 0.00 0.30 0.26 -0.04 3.65 4.17 1dvvA3 PRO 63 HA 0.02 -0.03 -0.15 -0.51 4.44 3.76 1dvvA3 PRO 63 HB2 0.01 -0.04 -0.08 -0.04 2.28 2.14 1dvvA3 PRO 63 HB3 0.01 0.11 -0.11 -0.04 2.02 1.99 1dvvA3 PRO 63 HG2 0.01 -0.08 0.05 -0.04 2.03 1.97 1dvvA3 PRO 63 HG3 0.01 0.15 0.08 -0.04 2.03 2.23 1dvvA3 PRO 63 HD2 0.01 -0.01 0.16 -0.04 3.68 3.81 1dvvA3 PRO 63 HD3 0.02 0.21 0.16 -0.04 3.65 3.99 1dvvA3 ASN 64 H 0.02 0.22 0.10 -0.55 8.53 8.33 1dvvA3 ASN 64 HA 0.01 0.16 0.79 -0.75 4.76 4.97 1dvvA3 ASN 64 HB2 0.02 0.03 0.15 -0.04 2.88 3.04 1dvvA3 ASN 64 HB3 0.02 -0.09 0.12 -0.04 2.79 2.79 1dvvA3 ASN 64 HD21 0.05 -0.01 -0.07 -0.04 7.03 6.96 1dvvA3 ASN 64 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 1dvvA3 ALA 65 H 0.00 0.17 0.11 -0.55 8.40 8.14 1dvvA3 ALA 65 HA 0.00 0.21 0.58 -0.75 4.34 4.38 1dvvA3 ALA 65 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.50 1dvvA3 VAL 66 H 0.00 0.18 -0.76 -0.55 8.24 7.12 1dvvA3 VAL 66 HA -0.01 -0.03 0.48 -0.75 4.13 3.82 1dvvA3 VAL 66 HB -0.01 -0.09 -0.07 -0.04 2.12 1.91 1dvvA3 VAL 66 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 1dvvA3 VAL 66 HG23 0.01 0.03 0.00 -0.04 0.95 0.95 1dvvA3 SER 67 H -0.01 0.11 0.21 -0.55 8.46 8.21 1dvvA3 SER 67 HA -0.01 0.14 0.30 -0.75 4.49 4.17 1dvvA3 SER 67 HB2 -0.01 0.04 0.17 -0.04 3.95 4.10 1dvvA3 SER 67 HB3 -0.01 -0.18 0.04 -0.04 3.93 3.74 1dvvA3 ASP 68 H -0.01 0.14 0.16 -0.55 8.40 8.14 1dvvA3 ASP 68 HA -0.00 0.21 0.45 -0.75 4.63 4.54 1dvvA3 ASP 68 HB2 -0.00 0.11 0.14 -0.04 2.71 2.92 1dvvA3 ASP 68 HB3 -0.00 -0.09 0.24 -0.04 2.70 2.80 1dvvA3 ASP 69 H -0.01 0.15 0.05 -0.55 8.40 8.05 1dvvA3 ASP 69 HA -0.00 0.07 0.32 -0.75 4.63 4.26 1dvvA3 ASP 69 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 1dvvA3 ASP 69 HB3 -0.01 0.01 -0.02 -0.04 2.70 2.64 1dvvA3 GLU 70 H -0.01 -0.01 -0.91 -0.55 8.60 7.11 1dvvA3 GLU 70 HA -0.03 0.06 0.38 -0.75 4.29 3.95 1dvvA3 GLU 70 HB2 -0.02 -0.11 -0.10 -0.04 2.09 1.83 1dvvA3 GLU 70 HB3 -0.02 0.08 -0.12 -0.04 1.99 1.90 1dvvA3 GLU 70 HG2 -0.04 0.05 -0.00 -0.04 2.34 2.30 1dvvA3 GLU 70 HG3 -0.05 0.02 0.00 -0.04 2.34 2.27 1dvvA3 ALA 71 H -0.01 0.66 -0.07 -0.55 8.40 8.43 1dvvA3 ALA 71 HA 0.01 -0.00 0.37 -0.75 4.34 3.97 1dvvA3 ALA 71 HB3 0.00 0.08 0.13 -0.04 1.41 1.59 1dvvA3 GLN 72 H -0.00 0.40 -0.65 -0.55 8.47 7.67 1dvvA3 GLN 72 HA 0.01 0.04 0.45 -0.75 4.36 4.11 1dvvA3 GLN 72 HB2 0.00 0.16 0.14 -0.04 2.15 2.41 1dvvA3 GLN 72 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.94 1dvvA3 GLN 72 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.32 1dvvA3 GLN 72 HG3 0.00 0.01 -0.19 -0.04 2.39 2.17 1dvvA3 GLN 72 HE21 0.00 -0.06 -0.07 -0.04 6.97 6.80 1dvvA3 GLN 72 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1dvvA3 THR 73 H -0.00 0.52 -0.03 -0.55 8.28 8.22 1dvvA3 THR 73 HA 0.03 0.01 0.40 -0.75 4.39 4.07 1dvvA3 THR 73 HB -0.04 0.07 0.04 -0.04 4.32 4.34 1dvvA3 THR 73 HG23 -0.02 -0.01 0.04 -0.04 1.22 1.18 1dvvA3 LEU 74 H 0.02 0.36 -0.56 -0.55 8.37 7.63 1dvvA3 LEU 74 HA 0.12 0.00 0.38 -0.75 4.35 4.10 1dvvA3 LEU 74 HB2 0.04 0.18 0.17 -0.04 1.64 1.99 1dvvA3 LEU 74 HB3 0.11 -0.02 -0.01 -0.04 1.64 1.68 1dvvA3 LEU 74 HG -0.04 0.23 -0.03 -0.04 1.64 1.75 1dvvA3 LEU 74 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.65 1dvvA3 LEU 74 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.66 1dvvA3 ALA 75 H 0.06 0.50 -0.21 -0.55 8.40 8.20 1dvvA3 ALA 75 HA 0.05 0.04 0.42 -0.75 4.34 4.09 1dvvA3 ALA 75 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1dvvA3 LYS 76 H 0.05 0.54 -0.10 -0.55 8.42 8.37 1dvvA3 LYS 76 HA 0.03 -0.01 0.32 -0.75 4.32 3.90 1dvvA3 LYS 76 HB2 0.05 0.11 0.12 -0.04 1.87 2.11 1dvvA3 LYS 76 HB3 0.05 0.00 -0.02 -0.04 1.79 1.78 1dvvA3 LYS 76 HG2 0.02 -0.06 -0.00 -0.04 1.46 1.38 1dvvA3 LYS 76 HG3 0.03 0.04 -0.00 -0.04 1.46 1.48 1dvvA3 LYS 76 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1dvvA3 LYS 76 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1dvvA3 LYS 76 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 1dvvA3 LYS 76 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 1dvvA3 TRP 77 H 0.19 0.22 -0.92 -0.55 7.97 6.92 1dvvA3 TRP 77 HA -0.09 0.03 0.48 -0.75 4.62 4.29 1dvvA3 TRP 77 HB2 -0.09 0.11 0.10 -0.04 3.23 3.31 1dvvA3 TRP 77 HB3 -0.16 0.21 0.20 -0.04 3.23 3.44 1dvvA3 TRP 77 HD1 -0.09 0.01 -0.01 -0.04 7.22 7.09 1dvvA3 TRP 77 HE1 -0.08 -0.03 -0.06 -0.04 10.20 9.98 1dvvA3 TRP 77 HE3 -0.33 0.13 -0.02 -0.04 7.59 7.33 1dvvA3 TRP 77 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.30 1dvvA3 TRP 77 HZ3 -0.20 0.02 -0.13 -0.04 7.13 6.78 1dvvA3 TRP 77 HH2 0.13 -0.01 -0.15 -0.04 7.19 7.11 1dvvA3 ILE 78 H -0.06 0.54 0.01 -0.55 8.25 8.19 1dvvA3 ILE 78 HA -1.00 -0.02 0.41 -0.75 4.18 2.82 1dvvA3 ILE 78 HB -0.10 0.07 0.20 -0.04 1.89 2.03 1dvvA3 ILE 78 HG12 -0.21 -0.02 0.02 -0.04 1.49 1.23 1dvvA3 ILE 78 HG13 -0.75 -0.09 0.04 -0.04 1.21 0.37 1dvvA3 ILE 78 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1dvvA3 ILE 78 HD13 0.08 -0.02 0.00 -0.04 0.88 0.91 1dvvA3 LEU 79 H -0.08 0.51 -0.11 -0.55 8.37 8.14 1dvvA3 LEU 79 HA -0.03 0.04 0.40 -0.75 4.35 4.00 1dvvA3 LEU 79 HB2 -0.01 0.11 0.04 -0.04 1.64 1.75 1dvvA3 LEU 79 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1dvvA3 LEU 79 HG 0.05 0.01 -0.07 -0.04 1.64 1.59 1dvvA3 LEU 79 HD13 0.03 0.04 -0.05 -0.04 0.93 0.91 1dvvA3 LEU 79 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1dvvA3 SER 80 H -0.14 0.10 -0.99 -0.55 8.46 6.89 1dvvA3 SER 80 HA -0.03 0.03 0.49 -0.75 4.49 4.22 1dvvA3 SER 80 HB2 -0.05 0.05 0.35 -0.04 3.95 4.26 1dvvA3 SER 80 HB3 -0.01 -0.12 0.00 -0.04 3.93 3.76 1dvvA3 GLN 81 H -0.31 0.39 -0.18 -0.55 8.47 7.81 1dvvA3 GLN 81 HA -0.17 -0.06 0.34 -0.75 4.36 3.71 1dvvA3 GLN 81 HB2 -0.24 0.20 0.08 -0.04 2.15 2.15 1dvvA3 GLN 81 HB3 -0.17 -0.07 0.01 -0.04 2.02 1.75 1dvvA3 GLN 81 HG2 -0.89 0.30 0.16 -0.04 2.40 1.93 1dvvA3 GLN 81 HG3 -0.60 -0.16 0.06 -0.04 2.39 1.65 1dvvA3 GLN 81 HE21 -0.55 0.11 -0.01 -0.04 6.97 6.48 1dvvA3 GLN 81 HE22 -0.03 -0.06 0.00 -0.04 7.69 7.55 1dvvA3 LYS 82 H -0.09 0.14 -0.41 -0.55 8.42 7.51 1dvvA3 LYS 82 HA -0.03 0.14 0.20 -0.75 4.32 3.88 1dvvA3 LYS 82 HB2 -0.04 0.19 -0.48 -0.04 1.87 1.50 1dvvA3 LYS 82 HB3 -0.03 -0.08 -0.07 -0.04 1.79 1.57 1dvvA3 LYS 82 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 1dvvA3 LYS 82 HG3 -0.01 0.00 0.07 -0.04 1.46 1.48 1dvvA3 LYS 82 HD2 -0.01 -0.02 0.08 -0.04 1.69 1.70 1dvvA3 LYS 82 HD3 -0.02 0.16 0.11 -0.04 1.68 1.89 1dvvA3 LYS 82 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 1dvvA3 LYS 82 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93