============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 27.228 21.728 5.629 -99.200 -91.000 PHE 24 1.000 21.734 19.645 7.994 -99.200 -91.000 TRP 32 1.040 17.079 18.723 12.337 -99.200 -91.000 TRP6 32 1.020 15.631 20.273 11.290 -99.200 -91.000 PHE 35 1.000 15.994 21.219 0.349 -99.200 -91.000 HIS 47 0.900 22.528 34.700 -5.023 -99.200 -91.000 PHE 55 1.000 12.396 26.404 0.336 -99.200 -91.000 TYR 60 0.840 12.809 23.245 3.844 -99.200 -91.000 TYR 69 0.840 34.194 34.754 8.318 -99.200 -91.000 TRP 70 1.040 33.616 34.544 13.812 -99.200 -91.000 TRP6 70 1.020 34.126 36.748 13.120 -99.200 -91.000 PHE 78 1.000 29.273 31.612 23.842 -99.200 -91.000 HIS 79 0.900 27.331 32.420 19.292 -99.200 -91.000 HIS 81 0.900 26.195 24.510 14.783 -99.200 -91.000 PHE 86 1.000 13.513 28.763 6.930 -99.200 -91.000 TYR 96 0.840 10.652 31.327 2.934 -99.200 -91.000 TYR 105 0.840 33.309 35.665 22.886 -99.200 -91.000 TYR 107 0.840 24.173 33.472 15.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvuA1 CYS 10 HA -0.01 -0.01 0.26 -0.75 4.58 4.07 1dvuA1 CYS 10 HB2 0.04 -0.01 0.10 -0.04 2.97 3.07 1dvuA1 CYS 10 HB3 0.04 0.03 0.13 -0.04 2.97 3.12 1dvuA1 PRO 11 HA 0.06 0.09 0.60 -0.51 4.44 4.67 1dvuA1 PRO 11 HB2 0.27 0.10 0.06 -0.04 2.28 2.67 1dvuA1 PRO 11 HB3 0.15 0.00 0.05 -0.04 2.02 2.18 1dvuA1 PRO 11 HG2 -0.24 0.01 -0.19 -0.04 2.03 1.56 1dvuA1 PRO 11 HG3 0.08 -0.03 -0.45 -0.04 2.03 1.59 1dvuA1 PRO 11 HD2 -0.03 0.21 0.08 -0.04 3.68 3.89 1dvuA1 PRO 11 HD3 0.03 0.08 0.07 -0.04 3.65 3.78 1dvuA1 LEU 12 H -0.13 0.11 -0.27 -0.55 8.37 7.54 1dvuA1 LEU 12 HA -0.06 0.30 0.94 -0.75 4.35 4.78 1dvuA1 LEU 12 HB2 -0.74 0.05 -0.20 -0.04 1.64 0.71 1dvuA1 LEU 12 HB3 -0.35 -0.12 -0.02 -0.04 1.64 1.12 1dvuA1 LEU 12 HG -0.13 -0.03 -0.36 -0.04 1.64 1.09 1dvuA1 LEU 12 HD13 -0.03 0.03 -0.08 -0.04 0.93 0.81 1dvuA1 LEU 12 HD23 -0.20 -0.01 -0.19 -0.04 0.89 0.45 1dvuA1 MET 13 H -0.06 0.72 0.35 -0.55 8.47 8.93 1dvuA1 MET 13 HA -0.18 0.25 0.98 -0.75 4.52 4.81 1dvuA1 MET 13 HB2 -0.13 0.02 -0.15 -0.04 2.15 1.86 1dvuA1 MET 13 HB3 -0.12 -0.04 0.05 -0.04 2.03 1.88 1dvuA1 MET 13 HG2 -0.64 0.14 0.04 -0.04 2.63 2.12 1dvuA1 MET 13 HG3 -0.47 -0.03 -0.07 -0.04 2.56 1.95 1dvuA1 MET 13 HE3 -0.06 -0.00 -0.14 -0.04 2.10 1.86 1dvuA1 VAL 14 H -0.19 0.42 0.30 -0.55 8.24 8.23 1dvuA1 VAL 14 HA -0.09 0.35 1.14 -0.75 4.13 4.77 1dvuA1 VAL 14 HB -0.10 -0.06 0.05 -0.04 2.12 1.98 1dvuA1 VAL 14 HG13 -0.08 0.01 -0.18 -0.04 0.97 0.68 1dvuA1 VAL 14 HG23 -0.07 -0.01 -0.23 -0.04 0.95 0.60 1dvuA1 LYS 15 H -0.08 0.76 0.42 -0.55 8.42 8.97 1dvuA1 LYS 15 HA -0.08 0.32 1.08 -0.75 4.32 4.88 1dvuA1 LYS 15 HB2 -0.07 -0.04 -0.16 -0.04 1.87 1.56 1dvuA1 LYS 15 HB3 -0.05 -0.07 0.06 -0.04 1.79 1.69 1dvuA1 LYS 15 HG2 -0.04 -0.04 -0.23 -0.04 1.46 1.11 1dvuA1 LYS 15 HG3 -0.04 0.10 -0.09 -0.04 1.46 1.39 1dvuA1 LYS 15 HD2 -0.03 -0.03 -0.12 -0.04 1.69 1.47 1dvuA1 LYS 15 HD3 -0.02 -0.04 -0.12 -0.04 1.68 1.46 1dvuA1 LYS 15 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 1dvuA1 LYS 15 HE3 -0.01 0.12 -0.07 -0.04 2.99 2.99 1dvuA1 VAL 16 H -0.09 0.78 0.40 -0.55 8.24 8.78 1dvuA1 VAL 16 HA -0.09 0.23 1.22 -0.75 4.13 4.73 1dvuA1 VAL 16 HB -0.19 0.07 0.18 -0.04 2.12 2.14 1dvuA1 VAL 16 HG13 -0.25 -0.01 -0.05 -0.04 0.97 0.62 1dvuA1 VAL 16 HG23 -0.12 -0.00 -0.22 -0.04 0.95 0.57 1dvuA1 LEU 17 H -0.06 0.70 0.47 -0.55 8.37 8.93 1dvuA1 LEU 17 HA -0.06 0.12 1.12 -0.75 4.35 4.77 1dvuA1 LEU 17 HB2 0.00 -0.05 0.05 -0.04 1.64 1.60 1dvuA1 LEU 17 HB3 0.01 0.06 -0.06 -0.04 1.64 1.61 1dvuA1 LEU 17 HG -0.04 -0.10 -0.72 -0.04 1.64 0.75 1dvuA1 LEU 17 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.72 1dvuA1 LEU 17 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 1dvuA1 ASP 18 H 0.00 0.91 0.28 -0.55 8.40 9.04 1dvuA1 ASP 18 HA 0.11 0.15 0.89 -0.75 4.63 5.02 1dvuA1 ASP 18 HB2 0.02 0.06 -0.06 -0.04 2.71 2.69 1dvuA1 ASP 18 HB3 0.08 0.04 0.17 -0.04 2.70 2.95 1dvuA1 ALA 19 H 0.25 0.74 0.33 -0.55 8.40 9.18 1dvuA1 ALA 19 HA 0.11 0.10 0.51 -0.75 4.34 4.29 1dvuA1 ALA 19 HB3 0.13 0.02 -0.02 -0.04 1.41 1.50 1dvuA1 VAL 20 H 0.34 0.03 -0.16 -0.55 8.24 7.90 1dvuA1 VAL 20 HA 0.13 0.18 0.71 -0.75 4.13 4.39 1dvuA1 VAL 20 HB 0.46 -0.04 0.08 -0.04 2.12 2.58 1dvuA1 VAL 20 HG13 0.14 0.02 -0.09 -0.04 0.97 1.00 1dvuA1 VAL 20 HG23 0.09 0.01 0.06 -0.04 0.95 1.07 1dvuA1 ARG 21 H 0.19 -0.03 -0.09 -0.55 8.46 7.99 1dvuA1 ARG 21 HA 0.09 0.25 0.81 -0.75 4.34 4.73 1dvuA1 ARG 21 HB2 0.11 -0.03 -0.01 -0.04 1.90 1.93 1dvuA1 ARG 21 HB3 0.07 0.05 0.05 -0.04 1.80 1.93 1dvuA1 ARG 21 HG2 0.09 0.06 -0.05 -0.04 1.67 1.74 1dvuA1 ARG 21 HG3 0.17 -0.12 -0.23 -0.04 1.67 1.45 1dvuA1 ARG 21 HD2 0.12 0.03 -0.03 -0.04 3.22 3.30 1dvuA1 ARG 21 HD3 0.13 -0.06 -0.02 -0.04 3.22 3.23 1dvuA1 GLY 22 H 0.10 0.14 -0.15 -0.55 8.43 7.97 1dvuA1 GLY 22 HA2 0.06 0.00 0.30 -0.51 4.01 3.86 1dvuA1 GLY 22 HA3 0.05 0.05 0.40 -0.51 4.01 4.00 1dvuA1 SER 23 H 0.06 0.25 0.14 -0.55 8.46 8.37 1dvuA1 SER 23 HA 0.02 0.16 0.68 -0.75 4.49 4.60 1dvuA1 SER 23 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 1dvuA1 SER 23 HB3 0.04 0.12 -0.29 -0.04 3.93 3.76 1dvuA1 PRO 24 HA -0.03 0.08 0.59 -0.51 4.44 4.57 1dvuA1 PRO 24 HB2 -0.01 0.04 -0.25 -0.04 2.28 2.02 1dvuA1 PRO 24 HB3 -0.02 0.12 -0.55 -0.04 2.02 1.53 1dvuA1 PRO 24 HG2 -0.00 0.08 0.08 -0.04 2.03 2.14 1dvuA1 PRO 24 HG3 -0.00 0.04 0.00 -0.04 2.03 2.03 1dvuA1 PRO 24 HD2 0.01 0.12 0.20 -0.04 3.68 3.98 1dvuA1 PRO 24 HD3 0.01 0.13 0.20 -0.04 3.65 3.96 1dvuA1 ALA 25 H -0.12 0.78 0.29 -0.55 8.40 8.80 1dvuA1 ALA 25 HA -0.14 0.10 0.64 -0.75 4.34 4.18 1dvuA1 ALA 25 HB3 -0.66 -0.02 -0.15 -0.04 1.41 0.54 1dvuA1 ILE 26 H 0.06 0.22 0.03 -0.55 8.25 8.01 1dvuA1 ILE 26 HA -0.03 0.18 0.56 -0.75 4.18 4.13 1dvuA1 ILE 26 HB 0.04 0.01 -0.01 -0.04 1.89 1.89 1dvuA1 ILE 26 HG12 -0.00 -0.01 -0.08 -0.04 1.49 1.36 1dvuA1 ILE 26 HG13 0.01 0.06 -0.23 -0.04 1.21 1.01 1dvuA1 ILE 26 HG23 0.00 0.00 -0.25 -0.04 0.93 0.65 1dvuA1 ILE 26 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 1dvuA1 ASN 27 H -0.02 0.47 0.06 -0.55 8.53 8.49 1dvuA1 ASN 27 HA -0.01 0.09 0.28 -0.75 4.76 4.36 1dvuA1 ASN 27 HB2 0.03 0.21 -0.12 -0.04 2.88 2.95 1dvuA1 ASN 27 HB3 0.01 -0.04 0.18 -0.04 2.79 2.90 1dvuA1 ASN 27 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 1dvuA1 ASN 27 HD22 0.01 0.06 -0.20 -0.04 7.74 7.57 1dvuA1 VAL 28 H -0.07 0.09 -0.22 -0.55 8.24 7.49 1dvuA1 VAL 28 HA -0.02 0.15 0.63 -0.75 4.13 4.14 1dvuA1 VAL 28 HB -0.15 -0.04 -0.01 -0.04 2.12 1.87 1dvuA1 VAL 28 HG13 -0.14 0.04 -0.25 -0.04 0.97 0.58 1dvuA1 VAL 28 HG23 -0.39 0.01 -0.30 -0.04 0.95 0.23 1dvuA1 ALA 29 H -0.00 0.16 0.20 -0.55 8.40 8.21 1dvuA1 ALA 29 HA -0.05 0.20 0.65 -0.75 4.34 4.38 1dvuA1 ALA 29 HB3 0.07 -0.00 0.11 -0.04 1.41 1.55 1dvuA1 VAL 30 H -0.14 0.76 0.45 -0.55 8.24 8.77 1dvuA1 VAL 30 HA -0.01 0.26 1.09 -0.75 4.13 4.72 1dvuA1 VAL 30 HB -0.10 -0.03 -0.00 -0.04 2.12 1.95 1dvuA1 VAL 30 HG13 -0.06 -0.01 -0.27 -0.04 0.97 0.60 1dvuA1 VAL 30 HG23 -0.08 0.01 -0.28 -0.04 0.95 0.56 1dvuA1 HIS 31 H 0.09 0.67 0.36 -0.55 8.41 8.99 1dvuA1 HIS 31 HA -0.18 0.21 1.20 -0.75 4.63 5.10 1dvuA1 HIS 31 HB2 0.02 -0.05 0.13 -0.04 3.26 3.32 1dvuA1 HIS 31 HB3 -0.49 0.04 0.01 -0.04 3.20 2.72 1dvuA1 HIS 31 HD2 -0.11 0.02 -0.01 -0.04 6.97 6.83 1dvuA1 HIS 31 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.59 1dvuA1 VAL 32 H -0.23 0.93 0.49 -0.55 8.24 8.89 1dvuA1 VAL 32 HA 0.01 0.32 1.20 -0.75 4.13 4.91 1dvuA1 VAL 32 HB 0.16 -0.07 0.09 -0.04 2.12 2.25 1dvuA1 VAL 32 HG13 0.20 0.01 -0.14 -0.04 0.97 1.00 1dvuA1 VAL 32 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.67 1dvuA1 PHE 33 H 0.19 0.66 0.42 -0.55 8.34 9.06 1dvuA1 PHE 33 HA 0.21 0.21 1.00 -0.75 4.62 5.28 1dvuA1 PHE 33 HB2 -0.21 -0.08 -0.05 -0.04 3.15 2.77 1dvuA1 PHE 33 HB3 0.27 0.02 -0.19 -0.04 3.06 3.12 1dvuA1 PHE 33 HD2 -0.04 0.08 -0.37 -0.04 7.28 6.90 1dvuA1 PHE 33 HE2 -0.05 0.00 -0.13 -0.04 7.38 7.16 1dvuA1 PHE 33 HZ -0.12 -0.01 -0.10 -0.04 7.32 7.04 1dvuA1 ARG 34 H 0.33 0.70 0.26 -0.55 8.46 9.21 1dvuA1 ARG 34 HA -0.25 0.25 1.03 -0.75 4.34 4.62 1dvuA1 ARG 34 HB2 -0.45 -0.02 -0.09 -0.04 1.90 1.29 1dvuA1 ARG 34 HB3 0.00 0.00 0.04 -0.04 1.80 1.81 1dvuA1 ARG 34 HG2 -0.28 0.09 -0.20 -0.04 1.67 1.24 1dvuA1 ARG 34 HG3 -0.96 0.01 0.01 -0.04 1.67 0.70 1dvuA1 ARG 34 HD2 -0.37 -0.00 -0.08 -0.04 3.22 2.73 1dvuA1 ARG 34 HD3 -0.05 -0.04 -0.05 -0.04 3.22 3.04 1dvuA1 LYS 35 H -0.19 0.63 0.29 -0.55 8.42 8.60 1dvuA1 LYS 35 HA -0.52 0.09 0.50 -0.75 4.32 3.63 1dvuA1 LYS 35 HB2 -0.76 0.01 0.07 -0.04 1.87 1.15 1dvuA1 LYS 35 HB3 -0.41 -0.06 0.11 -0.04 1.79 1.40 1dvuA1 LYS 35 HG2 -0.55 0.04 -0.13 -0.04 1.46 0.78 1dvuA1 LYS 35 HG3 -1.39 -0.01 -0.26 -0.04 1.46 -0.24 1dvuA1 LYS 35 HD2 -0.73 -0.03 -0.09 -0.04 1.69 0.80 1dvuA1 LYS 35 HD3 -0.39 -0.02 -0.05 -0.04 1.68 1.18 1dvuA1 LYS 35 HE2 -0.40 -0.01 -0.03 -0.04 2.99 2.51 1dvuA1 LYS 35 HE3 -0.75 0.04 -0.10 -0.04 2.99 2.13 1dvuA1 ALA 36 H -0.21 0.85 0.39 -0.55 8.40 8.89 1dvuA1 ALA 36 HA -0.10 0.18 0.64 -0.75 4.34 4.31 1dvuA1 ALA 36 HB3 -0.05 -0.03 0.13 -0.04 1.41 1.41 1dvuA1 ALA 37 H -0.07 0.19 0.17 -0.55 8.40 8.15 1dvuA1 ALA 37 HA -0.09 0.12 0.38 -0.75 4.34 4.00 1dvuA1 ALA 37 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 1dvuA1 ASP 38 H -0.08 0.01 -0.40 -0.55 8.40 7.38 1dvuA1 ASP 38 HA -0.07 0.22 0.69 -0.75 4.63 4.71 1dvuA1 ASP 38 HB2 -0.05 0.05 0.15 -0.04 2.71 2.81 1dvuA1 ASP 38 HB3 -0.05 0.01 0.03 -0.04 2.70 2.65 1dvuA1 ASP 39 H -0.16 0.49 -0.48 -0.55 8.40 7.70 1dvuA1 ASP 39 HA -0.29 0.06 0.23 -0.75 4.63 3.87 1dvuA1 ASP 39 HB2 -0.13 0.20 -0.08 -0.04 2.71 2.66 1dvuA1 ASP 39 HB3 -0.19 -0.05 0.17 -0.04 2.70 2.59 1dvuA1 THR 40 H -0.18 -0.05 -0.41 -0.55 8.28 7.09 1dvuA1 THR 40 HA -0.19 0.21 0.81 -0.75 4.39 4.46 1dvuA1 THR 40 HB -0.06 -0.12 -0.05 -0.04 4.32 4.05 1dvuA1 THR 40 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 1dvuA1 TRP 41 H 0.05 0.17 0.08 -0.55 7.97 7.73 1dvuA1 TRP 41 HA -0.02 0.14 0.55 -0.75 4.62 4.54 1dvuA1 TRP 41 HB2 -0.20 -0.01 0.12 -0.04 3.23 3.10 1dvuA1 TRP 41 HB3 -0.22 0.01 -0.12 -0.04 3.23 2.86 1dvuA1 TRP 41 HD1 -0.14 0.00 -0.02 -0.04 7.22 7.02 1dvuA1 TRP 41 HE1 -0.07 0.01 -0.09 -0.04 10.20 10.01 1dvuA1 TRP 41 HE3 0.01 0.02 -0.54 -0.04 7.59 7.04 1dvuA1 TRP 41 HZ2 -0.04 0.00 -0.15 -0.04 7.44 7.21 1dvuA1 TRP 41 HZ3 -0.13 0.13 -0.36 -0.04 7.13 6.73 1dvuA1 TRP 41 HH2 -0.07 0.00 -0.35 -0.04 7.19 6.73 1dvuA1 GLU 42 H 0.26 0.69 0.32 -0.55 8.60 9.32 1dvuA1 GLU 42 HA 0.24 0.19 0.93 -0.75 4.29 4.89 1dvuA1 GLU 42 HB2 0.13 0.07 0.07 -0.04 2.09 2.32 1dvuA1 GLU 42 HB3 0.10 -0.09 0.01 -0.04 1.99 1.96 1dvuA1 GLU 42 HG2 0.09 0.21 0.14 -0.04 2.34 2.74 1dvuA1 GLU 42 HG3 0.18 -0.05 0.02 -0.04 2.34 2.44 1dvuA1 PRO 43 HA -0.09 0.05 0.50 -0.51 4.44 4.39 1dvuA1 PRO 43 HB2 0.06 0.02 0.06 -0.04 2.28 2.38 1dvuA1 PRO 43 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 1dvuA1 PRO 43 HG2 0.13 0.02 0.08 -0.04 2.03 2.22 1dvuA1 PRO 43 HG3 0.29 0.03 0.07 -0.04 2.03 2.38 1dvuA1 PRO 43 HD2 0.15 0.08 0.22 -0.04 3.68 4.09 1dvuA1 PRO 43 HD3 0.25 0.20 0.28 -0.04 3.65 4.34 1dvuA1 PHE 44 H -0.03 0.55 0.49 -0.55 8.34 8.79 1dvuA1 PHE 44 HA 0.04 0.18 0.97 -0.75 4.62 5.06 1dvuA1 PHE 44 HB2 0.13 -0.04 -0.18 -0.04 3.15 3.01 1dvuA1 PHE 44 HB3 0.06 -0.02 -0.25 -0.04 3.06 2.80 1dvuA1 PHE 44 HD2 0.11 -0.01 -0.15 -0.04 7.28 7.19 1dvuA1 PHE 44 HE2 0.10 0.01 -0.12 -0.04 7.38 7.33 1dvuA1 PHE 44 HZ 0.28 -0.06 -0.30 -0.04 7.32 7.20 1dvuA1 ALA 45 H -0.04 0.41 0.41 -0.55 8.40 8.63 1dvuA1 ALA 45 HA -0.17 0.10 0.51 -0.75 4.34 4.03 1dvuA1 ALA 45 HB3 -0.15 0.05 0.01 -0.04 1.41 1.28 1dvuA1 SER 46 H -0.15 0.38 0.30 -0.55 8.46 8.44 1dvuA1 SER 46 HA -0.24 0.20 0.75 -0.75 4.49 4.44 1dvuA1 SER 46 HB2 -0.67 0.06 0.26 -0.04 3.95 3.56 1dvuA1 SER 46 HB3 -0.36 -0.03 0.03 -0.04 3.93 3.53 1dvuA1 GLY 47 H -0.25 0.60 0.44 -0.55 8.43 8.67 1dvuA1 GLY 47 HA2 -0.11 0.05 0.38 -0.51 4.01 3.81 1dvuA1 GLY 47 HA3 -0.10 0.10 0.48 -0.51 4.01 3.97 1dvuA1 LYS 48 H -0.06 0.26 0.19 -0.55 8.42 8.25 1dvuA1 LYS 48 HA -0.07 0.38 0.87 -0.75 4.32 4.75 1dvuA1 LYS 48 HB2 -0.04 -0.03 0.01 -0.04 1.87 1.77 1dvuA1 LYS 48 HB3 -0.03 -0.00 -0.14 -0.04 1.79 1.58 1dvuA1 LYS 48 HG2 -0.04 0.00 -0.32 -0.04 1.46 1.06 1dvuA1 LYS 48 HG3 -0.05 -0.08 -0.34 -0.04 1.46 0.95 1dvuA1 LYS 48 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.53 1dvuA1 LYS 48 HD3 -0.01 0.07 -0.10 -0.04 1.68 1.60 1dvuA1 LYS 48 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.89 1dvuA1 LYS 48 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1dvuA1 THR 49 H -0.06 0.38 0.15 -0.55 8.28 8.19 1dvuA1 THR 49 HA -0.05 0.14 0.26 -0.75 4.39 3.98 1dvuA1 THR 49 HB -0.06 -0.08 -0.15 -0.04 4.32 3.98 1dvuA1 THR 49 HG23 -0.10 0.04 -0.11 -0.04 1.22 1.01 1dvuA1 SER 50 H -0.01 0.56 0.30 -0.55 8.46 8.77 1dvuA1 SER 50 HA -0.01 0.20 0.65 -0.75 4.49 4.57 1dvuA1 SER 50 HB2 0.00 -0.08 0.27 -0.04 3.95 4.10 1dvuA1 SER 50 HB3 0.02 0.15 0.22 -0.04 3.93 4.28 1dvuA1 GLU 51 H -0.00 0.21 0.19 -0.55 8.60 8.45 1dvuA1 GLU 51 HA -0.00 0.13 0.41 -0.75 4.29 4.07 1dvuA1 GLU 51 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 1dvuA1 GLU 51 HB3 -0.00 0.07 0.11 -0.04 1.99 2.13 1dvuA1 GLU 51 HG2 -0.01 -0.06 0.13 -0.04 2.34 2.37 1dvuA1 GLU 51 HG3 -0.00 0.05 0.06 -0.04 2.34 2.40 1dvuA1 SER 52 H 0.00 -0.03 -0.34 -0.55 8.46 7.55 1dvuA1 SER 52 HA 0.00 0.25 0.72 -0.75 4.49 4.71 1dvuA1 SER 52 HB2 0.02 0.07 0.12 -0.04 3.95 4.11 1dvuA1 SER 52 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 1dvuA1 GLY 53 H -0.02 0.48 -0.45 -0.55 8.43 7.90 1dvuA1 GLY 53 HA2 -0.06 0.27 0.23 -0.51 4.01 3.94 1dvuA1 GLY 53 HA3 -0.05 0.11 0.54 -0.51 4.01 4.10 1dvuA1 GLU 54 H 0.01 -0.09 -0.23 -0.55 8.60 7.73 1dvuA1 GLU 54 HA -0.08 0.43 1.19 -0.75 4.29 5.08 1dvuA1 GLU 54 HB2 0.21 -0.10 -0.05 -0.04 2.09 2.11 1dvuA1 GLU 54 HB3 -0.14 0.04 -0.03 -0.04 1.99 1.82 1dvuA1 GLU 54 HG2 -0.02 0.05 -0.19 -0.04 2.34 2.14 1dvuA1 GLU 54 HG3 0.03 0.07 -0.31 -0.04 2.34 2.09 1dvuA1 LEU 55 H -0.20 0.58 0.29 -0.55 8.37 8.50 1dvuA1 LEU 55 HA -0.01 0.15 0.90 -0.75 4.35 4.63 1dvuA1 LEU 55 HB2 -0.08 -0.01 -0.25 -0.04 1.64 1.27 1dvuA1 LEU 55 HB3 -0.11 -0.05 0.13 -0.04 1.64 1.58 1dvuA1 LEU 55 HG -0.08 -0.01 -0.27 -0.04 1.64 1.24 1dvuA1 LEU 55 HD13 -0.05 0.06 -0.07 -0.04 0.93 0.83 1dvuA1 LEU 55 HD23 -0.09 -0.01 -0.30 -0.04 0.89 0.45 1dvuA1 HIS 56 H 0.15 0.18 0.12 -0.55 8.41 8.31 1dvuA1 HIS 56 HA -0.05 0.23 0.99 -0.75 4.63 5.05 1dvuA1 HIS 56 HB2 -0.03 0.02 0.02 -0.04 3.26 3.22 1dvuA1 HIS 56 HB3 -0.03 -0.01 0.14 -0.04 3.20 3.26 1dvuA1 HIS 56 HD2 -0.03 -0.02 -0.22 -0.04 6.97 6.64 1dvuA1 HIS 56 HE1 -0.02 0.03 -0.08 -0.04 7.75 7.64 1dvuA1 GLY 57 H 0.06 0.17 0.19 -0.55 8.43 8.30 1dvuA1 GLY 57 HA2 -0.00 0.08 0.37 -0.51 4.01 3.94 1dvuA1 GLY 57 HA3 0.00 0.07 0.42 -0.51 4.01 3.99 1dvuA1 LEU 58 H -0.05 0.11 -0.20 -0.55 8.37 7.68 1dvuA1 LEU 58 HA -0.08 0.13 0.41 -0.75 4.35 4.05 1dvuA1 LEU 58 HB2 -0.09 0.04 -0.01 -0.04 1.64 1.54 1dvuA1 LEU 58 HB3 -0.05 -0.02 -0.15 -0.04 1.64 1.38 1dvuA1 LEU 58 HG -0.08 0.01 -0.28 -0.04 1.64 1.26 1dvuA1 LEU 58 HD13 -0.07 -0.00 -0.24 -0.04 0.93 0.58 1dvuA1 LEU 58 HD23 -0.09 -0.00 -0.26 -0.04 0.89 0.50 1dvuA1 THR 59 H -0.07 0.11 -0.06 -0.55 8.28 7.71 1dvuA1 THR 59 HA -0.08 0.19 0.56 -0.75 4.39 4.31 1dvuA1 THR 59 HB 0.04 0.12 -0.33 -0.04 4.32 4.11 1dvuA1 THR 59 HG23 -0.22 -0.01 -0.24 -0.04 1.22 0.71 1dvuA1 THR 60 H 0.06 0.17 0.18 -0.55 8.28 8.14 1dvuA1 THR 60 HA 0.03 0.29 0.92 -0.75 4.39 4.88 1dvuA1 THR 60 HB 0.04 -0.02 0.15 -0.04 4.32 4.45 1dvuA1 THR 60 HG23 0.00 0.05 -0.10 -0.04 1.22 1.13 1dvuA1 GLU 61 H 0.07 0.23 0.16 -0.55 8.60 8.52 1dvuA1 GLU 61 HA 0.21 0.16 0.41 -0.75 4.29 4.32 1dvuA1 GLU 61 HB2 0.10 0.06 0.06 -0.04 2.09 2.27 1dvuA1 GLU 61 HB3 0.10 0.06 0.10 -0.04 1.99 2.21 1dvuA1 GLU 61 HG2 0.06 -0.07 0.14 -0.04 2.34 2.42 1dvuA1 GLU 61 HG3 0.06 0.01 -0.05 -0.04 2.34 2.32 1dvuA1 GLU 62 H 0.08 -0.02 -0.26 -0.55 8.60 7.86 1dvuA1 GLU 62 HA 0.08 0.14 0.39 -0.75 4.29 4.14 1dvuA1 GLU 62 HB2 0.05 -0.02 0.06 -0.04 2.09 2.14 1dvuA1 GLU 62 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 1dvuA1 GLU 62 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.30 1dvuA1 GLU 62 HG3 0.05 0.05 -0.10 -0.04 2.34 2.30 1dvuA1 GLN 63 H 0.13 -0.03 -0.21 -0.55 8.47 7.81 1dvuA1 GLN 63 HA 0.16 0.14 0.58 -0.75 4.36 4.48 1dvuA1 GLN 63 HB2 0.07 -0.01 0.07 -0.04 2.15 2.24 1dvuA1 GLN 63 HB3 0.12 -0.17 0.15 -0.04 2.02 2.07 1dvuA1 GLN 63 HG2 0.40 0.03 -0.27 -0.04 2.40 2.52 1dvuA1 GLN 63 HG3 0.17 0.02 0.07 -0.04 2.39 2.60 1dvuA1 GLN 63 HE21 -0.17 0.05 0.06 -0.04 6.97 6.86 1dvuA1 GLN 63 HE22 -0.06 -0.04 0.04 -0.04 7.69 7.60 1dvuA1 PHE 64 H 0.34 0.37 -0.21 -0.55 8.34 8.28 1dvuA1 PHE 64 HA 0.21 0.07 0.45 -0.75 4.62 4.60 1dvuA1 PHE 64 HB2 0.13 -0.05 -0.01 -0.04 3.15 3.18 1dvuA1 PHE 64 HB3 0.07 -0.01 0.14 -0.04 3.06 3.22 1dvuA1 PHE 64 HD2 -0.17 0.01 -0.07 -0.04 7.28 7.02 1dvuA1 PHE 64 HE2 -0.84 0.01 -0.11 -0.04 7.38 6.40 1dvuA1 PHE 64 HZ -0.50 -0.05 -0.13 -0.04 7.32 6.60 1dvuA1 VAL 65 H 0.19 0.36 0.03 -0.55 8.24 8.26 1dvuA1 VAL 65 HA -0.01 0.09 0.46 -0.75 4.13 3.92 1dvuA1 VAL 65 HB 0.01 -0.09 0.12 -0.04 2.12 2.12 1dvuA1 VAL 65 HG13 0.07 0.01 -0.05 -0.04 0.97 0.96 1dvuA1 VAL 65 HG23 0.07 0.06 -0.03 -0.04 0.95 1.00 1dvuA1 GLU 66 H -0.04 0.04 0.11 -0.55 8.60 8.17 1dvuA1 GLU 66 HA -0.09 0.29 0.37 -0.75 4.29 4.10 1dvuA1 GLU 66 HB2 -0.03 -0.08 0.06 -0.04 2.09 2.00 1dvuA1 GLU 66 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.85 1dvuA1 GLU 66 HG2 -0.03 0.41 -0.09 -0.04 2.34 2.59 1dvuA1 GLU 66 HG3 -0.02 -0.11 0.10 -0.04 2.34 2.26 1dvuA1 GLY 67 H -0.05 0.34 0.34 -0.55 8.43 8.51 1dvuA1 GLY 67 HA2 -0.13 -0.01 0.31 -0.51 4.01 3.67 1dvuA1 GLY 67 HA3 -0.24 0.20 0.61 -0.51 4.01 4.07 1dvuA1 ILE 68 H -0.27 0.22 0.22 -0.55 8.25 7.87 1dvuA1 ILE 68 HA -0.10 0.22 0.99 -0.75 4.18 4.53 1dvuA1 ILE 68 HB -0.18 -0.04 0.15 -0.04 1.89 1.77 1dvuA1 ILE 68 HG12 -0.04 0.00 -0.10 -0.04 1.49 1.31 1dvuA1 ILE 68 HG13 -0.11 -0.05 -0.08 -0.04 1.21 0.93 1dvuA1 ILE 68 HG23 0.16 0.00 -0.19 -0.04 0.93 0.86 1dvuA1 ILE 68 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.72 1dvuA1 TYR 69 H -0.23 0.73 0.39 -0.55 8.29 8.63 1dvuA1 TYR 69 HA 0.07 0.29 1.19 -0.75 4.56 5.36 1dvuA1 TYR 69 HB2 -0.98 -0.03 0.02 -0.04 3.06 2.03 1dvuA1 TYR 69 HB3 -0.23 0.00 -0.01 -0.04 2.98 2.70 1dvuA1 TYR 69 HD2 -0.44 0.01 -0.21 -0.04 7.15 6.47 1dvuA1 TYR 69 HE2 -1.08 0.06 -0.20 -0.04 6.85 5.59 1dvuA1 LYS 70 H 0.05 0.67 0.32 -0.55 8.42 8.90 1dvuA1 LYS 70 HA -0.11 0.30 1.05 -0.75 4.32 4.81 1dvuA1 LYS 70 HB2 -1.56 0.00 -0.14 -0.04 1.87 0.13 1dvuA1 LYS 70 HB3 -0.86 -0.06 0.05 -0.04 1.79 0.87 1dvuA1 LYS 70 HG2 -0.31 -0.02 -0.40 -0.04 1.46 0.70 1dvuA1 LYS 70 HG3 -0.32 0.01 -0.17 -0.04 1.46 0.94 1dvuA1 LYS 70 HD2 -0.51 -0.02 -0.15 -0.04 1.69 0.98 1dvuA1 LYS 70 HD3 -1.11 0.01 -0.13 -0.04 1.68 0.40 1dvuA1 LYS 70 HE2 -1.95 -0.02 -0.13 -0.04 2.99 0.85 1dvuA1 LYS 70 HE3 -0.95 -0.01 -0.15 -0.04 2.99 1.84 1dvuA1 VAL 71 H 0.08 0.72 0.30 -0.55 8.24 8.80 1dvuA1 VAL 71 HA 0.07 0.21 0.98 -0.75 4.13 4.63 1dvuA1 VAL 71 HB 0.10 -0.04 0.15 -0.04 2.12 2.28 1dvuA1 VAL 71 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.69 1dvuA1 VAL 71 HG23 0.21 0.00 -0.15 -0.04 0.95 0.98 1dvuA1 GLU 72 H 0.06 0.90 0.35 -0.55 8.60 9.37 1dvuA1 GLU 72 HA -0.08 0.23 1.00 -0.75 4.29 4.69 1dvuA1 GLU 72 HB2 -0.05 -0.01 -0.06 -0.04 2.09 1.92 1dvuA1 GLU 72 HB3 0.12 -0.02 0.16 -0.04 1.99 2.21 1dvuA1 GLU 72 HG2 -0.23 -0.05 -0.26 -0.04 2.34 1.75 1dvuA1 GLU 72 HG3 -0.58 0.01 -0.10 -0.04 2.34 1.63 1dvuA1 ILE 73 H -0.06 0.81 0.35 -0.55 8.25 8.79 1dvuA1 ILE 73 HA -0.03 0.28 1.00 -0.75 4.18 4.67 1dvuA1 ILE 73 HB -0.12 -0.10 0.16 -0.04 1.89 1.79 1dvuA1 ILE 73 HG12 -0.07 0.05 -0.20 -0.04 1.49 1.23 1dvuA1 ILE 73 HG13 -0.06 -0.00 -0.36 -0.04 1.21 0.75 1dvuA1 ILE 73 HG23 -0.11 0.00 -0.21 -0.04 0.93 0.57 1dvuA1 ILE 73 HD13 -0.10 -0.00 -0.16 -0.04 0.88 0.58 1dvuA1 ASP 74 H 0.02 0.72 0.20 -0.55 8.40 8.80 1dvuA1 ASP 74 HA 0.08 0.08 0.63 -0.75 4.63 4.67 1dvuA1 ASP 74 HB2 0.06 0.05 0.10 -0.04 2.71 2.89 1dvuA1 ASP 74 HB3 0.05 0.00 0.30 -0.04 2.70 3.01 1dvuA1 THR 75 H 0.05 0.37 0.27 -0.55 8.28 8.42 1dvuA1 THR 75 HA -0.04 0.08 0.37 -0.75 4.39 4.05 1dvuA1 THR 75 HB 0.27 0.03 -0.07 -0.04 4.32 4.51 1dvuA1 THR 75 HG23 -0.11 0.03 -0.07 -0.04 1.22 1.04 1dvuA1 LYS 76 H 0.13 0.23 -0.12 -0.55 8.42 8.11 1dvuA1 LYS 76 HA 0.25 0.10 0.36 -0.75 4.32 4.28 1dvuA1 LYS 76 HB2 0.08 0.22 0.19 -0.04 1.87 2.32 1dvuA1 LYS 76 HB3 0.08 -0.09 0.14 -0.04 1.79 1.88 1dvuA1 LYS 76 HG2 0.07 -0.06 -0.15 -0.04 1.46 1.28 1dvuA1 LYS 76 HG3 0.07 0.07 0.03 -0.04 1.46 1.58 1dvuA1 LYS 76 HD2 -0.01 0.00 0.05 -0.04 1.69 1.70 1dvuA1 LYS 76 HD3 0.02 -0.05 0.02 -0.04 1.68 1.64 1dvuA1 LYS 76 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1dvuA1 LYS 76 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 1dvuA1 SER 77 H 0.08 0.11 -0.18 -0.55 8.46 7.93 1dvuA1 SER 77 HA 0.05 0.07 0.40 -0.75 4.49 4.26 1dvuA1 SER 77 HB2 0.05 0.06 0.10 -0.04 3.95 4.12 1dvuA1 SER 77 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 1dvuA1 TYR 78 H 0.09 0.20 -0.33 -0.55 8.29 7.70 1dvuA1 TYR 78 HA -0.14 0.08 0.38 -0.75 4.56 4.13 1dvuA1 TYR 78 HB2 -0.22 -0.01 0.06 -0.04 3.06 2.85 1dvuA1 TYR 78 HB3 -0.44 0.14 0.14 -0.04 2.98 2.78 1dvuA1 TYR 78 HD2 -1.04 0.06 -0.15 -0.04 7.15 5.98 1dvuA1 TYR 78 HE2 -0.73 -0.02 -0.06 -0.04 6.85 6.00 1dvuA1 TRP 79 H 0.09 0.51 -0.06 -0.55 7.97 7.96 1dvuA1 TRP 79 HA -0.12 0.00 0.47 -0.75 4.62 4.22 1dvuA1 TRP 79 HB2 0.06 0.11 0.14 -0.04 3.23 3.50 1dvuA1 TRP 79 HB3 0.04 0.07 -0.03 -0.04 3.23 3.27 1dvuA1 TRP 79 HD1 0.13 0.03 -0.15 -0.04 7.22 7.18 1dvuA1 TRP 79 HE1 0.15 -0.01 -0.19 -0.04 10.20 10.10 1dvuA1 TRP 79 HE3 0.01 0.03 -0.01 -0.04 7.59 7.58 1dvuA1 TRP 79 HZ2 0.16 -0.07 -0.70 -0.04 7.44 6.79 1dvuA1 TRP 79 HZ3 0.09 0.02 -0.04 -0.04 7.13 7.16 1dvuA1 TRP 79 HH2 0.16 -0.15 -0.01 -0.04 7.19 7.16 1dvuA1 LYS 80 H 0.15 0.52 -0.07 -0.55 8.42 8.47 1dvuA1 LYS 80 HA 0.10 0.08 0.40 -0.75 4.32 4.14 1dvuA1 LYS 80 HB2 0.05 0.05 0.14 -0.04 1.87 2.07 1dvuA1 LYS 80 HB3 0.04 -0.06 0.02 -0.04 1.79 1.75 1dvuA1 LYS 80 HG2 0.08 0.01 0.05 -0.04 1.46 1.56 1dvuA1 LYS 80 HG3 0.10 0.33 0.08 -0.04 1.46 1.93 1dvuA1 LYS 80 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1dvuA1 LYS 80 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 1dvuA1 LYS 80 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 1dvuA1 LYS 80 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 1dvuA1 ALA 81 H -0.03 0.47 -0.26 -0.55 8.40 8.04 1dvuA1 ALA 81 HA -0.02 0.01 0.42 -0.75 4.34 4.00 1dvuA1 ALA 81 HB3 -0.10 0.03 0.11 -0.04 1.41 1.41 1dvuA1 LEU 82 H -0.05 0.32 -0.50 -0.55 8.37 7.59 1dvuA1 LEU 82 HA -0.04 0.12 0.73 -0.75 4.35 4.41 1dvuA1 LEU 82 HB2 0.10 0.07 0.11 -0.04 1.64 1.88 1dvuA1 LEU 82 HB3 0.06 -0.07 0.13 -0.04 1.64 1.72 1dvuA1 LEU 82 HG -0.48 0.17 -0.01 -0.04 1.64 1.28 1dvuA1 LEU 82 HD13 -0.32 -0.04 -0.03 -0.04 0.93 0.50 1dvuA1 LEU 82 HD23 -0.12 0.01 -0.04 -0.04 0.89 0.69 1dvuA1 GLY 83 H 0.04 0.44 -0.37 -0.55 8.43 7.99 1dvuA1 GLY 83 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 1dvuA1 GLY 83 HA3 0.04 0.04 0.50 -0.51 4.01 4.08 1dvuA1 ILE 84 H 0.14 0.55 -0.05 -0.55 8.25 8.34 1dvuA1 ILE 84 HA 0.06 0.15 0.92 -0.75 4.18 4.56 1dvuA1 ILE 84 HB 0.26 -0.02 -0.01 -0.04 1.89 2.08 1dvuA1 ILE 84 HG12 0.06 0.03 -0.13 -0.04 1.49 1.41 1dvuA1 ILE 84 HG13 0.13 0.11 -0.43 -0.04 1.21 0.99 1dvuA1 ILE 84 HG23 -0.13 -0.02 -0.23 -0.04 0.93 0.51 1dvuA1 ILE 84 HD13 0.17 -0.03 -0.06 -0.04 0.88 0.92 1dvuA1 SER 85 H 0.05 0.15 0.06 -0.55 8.46 8.17 1dvuA1 SER 85 HA 0.05 0.14 0.60 -0.75 4.49 4.53 1dvuA1 SER 85 HB2 0.03 0.06 0.02 -0.04 3.95 4.02 1dvuA1 SER 85 HB3 0.04 -0.01 0.05 -0.04 3.93 3.97 1dvuA1 PRO 86 HA -0.30 0.07 0.61 -0.51 4.44 4.31 1dvuA1 PRO 86 HB2 0.08 -0.01 0.04 -0.04 2.28 2.34 1dvuA1 PRO 86 HB3 -0.08 -0.05 0.03 -0.04 2.02 1.89 1dvuA1 PRO 86 HG2 0.06 0.08 -0.07 -0.04 2.03 2.06 1dvuA1 PRO 86 HG3 0.27 -0.00 0.11 -0.04 2.03 2.36 1dvuA1 PRO 86 HD2 0.05 0.03 0.23 -0.04 3.68 3.95 1dvuA1 PRO 86 HD3 0.16 0.46 0.26 -0.04 3.65 4.48 1dvuA1 PHE 87 H -0.36 0.54 0.30 -0.55 8.34 8.26 1dvuA1 PHE 87 HA -0.46 0.14 0.62 -0.75 4.62 4.17 1dvuA1 PHE 87 HB2 -1.38 -0.01 0.13 -0.04 3.15 1.85 1dvuA1 PHE 87 HB3 -0.73 -0.04 0.24 -0.04 3.06 2.50 1dvuA1 PHE 87 HD2 -0.84 -0.01 -0.04 -0.04 7.28 6.36 1dvuA1 PHE 87 HE2 -0.10 -0.02 -0.01 -0.04 7.38 7.21 1dvuA1 PHE 87 HZ -0.06 -0.02 -0.00 -0.04 7.32 7.20 1dvuA1 HIS 88 H 0.04 0.09 0.07 -0.55 8.41 8.06 1dvuA1 HIS 88 HA -0.25 0.12 0.56 -0.75 4.63 4.31 1dvuA1 HIS 88 HB2 0.14 -0.05 -0.07 -0.04 3.26 3.25 1dvuA1 HIS 88 HB3 0.08 0.08 0.08 -0.04 3.20 3.40 1dvuA1 HIS 88 HD2 0.26 0.01 0.02 -0.04 6.97 7.22 1dvuA1 HIS 88 HE1 0.15 0.03 -0.45 -0.04 7.75 7.44 1dvuA1 GLU 89 H -0.15 0.14 0.20 -0.55 8.60 8.25 1dvuA1 GLU 89 HA -0.07 0.13 0.52 -0.75 4.29 4.12 1dvuA1 GLU 89 HB2 -0.44 -0.03 0.14 -0.04 2.09 1.72 1dvuA1 GLU 89 HB3 -0.20 -0.01 0.02 -0.04 1.99 1.75 1dvuA1 GLU 89 HG2 -0.19 0.04 0.07 -0.04 2.34 2.21 1dvuA1 GLU 89 HG3 -0.15 0.00 0.04 -0.04 2.34 2.18 1dvuA1 HIS 90 H -0.18 0.27 0.10 -0.55 8.41 8.05 1dvuA1 HIS 90 HA 0.00 -0.13 0.49 -0.75 4.63 4.23 1dvuA1 HIS 90 HB2 -0.03 0.12 0.05 -0.04 3.26 3.36 1dvuA1 HIS 90 HB3 -0.01 0.11 0.02 -0.04 3.20 3.28 1dvuA1 HIS 90 HD2 -0.03 -0.03 -0.57 -0.04 6.97 6.30 1dvuA1 HIS 90 HE1 -0.05 0.03 -0.10 -0.04 7.75 7.59 1dvuA1 ALA 91 H -0.01 0.60 0.37 -0.55 8.40 8.81 1dvuA1 ALA 91 HA -0.29 0.17 0.92 -0.75 4.34 4.39 1dvuA1 ALA 91 HB3 -0.67 0.01 0.04 -0.04 1.41 0.75 1dvuA1 GLU 92 H 0.08 0.23 0.17 -0.55 8.60 8.53 1dvuA1 GLU 92 HA -0.03 0.34 1.12 -0.75 4.29 4.98 1dvuA1 GLU 92 HB2 0.09 -0.01 0.04 -0.04 2.09 2.17 1dvuA1 GLU 92 HB3 -0.03 0.02 -0.10 -0.04 1.99 1.84 1dvuA1 GLU 92 HG2 -0.16 0.03 -0.15 -0.04 2.34 2.02 1dvuA1 GLU 92 HG3 0.28 -0.07 -0.35 -0.04 2.34 2.16 1dvuA1 VAL 93 H 0.02 0.59 0.26 -0.55 8.24 8.56 1dvuA1 VAL 93 HA 0.10 0.16 0.90 -0.75 4.13 4.53 1dvuA1 VAL 93 HB 0.09 -0.05 0.13 -0.04 2.12 2.25 1dvuA1 VAL 93 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 1dvuA1 VAL 93 HG23 0.02 0.01 -0.25 -0.04 0.95 0.69 1dvuA1 VAL 94 H 0.15 0.23 0.12 -0.55 8.24 8.18 1dvuA1 VAL 94 HA 0.14 0.39 1.19 -0.75 4.13 5.10 1dvuA1 VAL 94 HB 0.14 -0.02 0.09 -0.04 2.12 2.29 1dvuA1 VAL 94 HG13 0.26 0.01 -0.16 -0.04 0.97 1.05 1dvuA1 VAL 94 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.68 1dvuA1 PHE 95 H -0.06 0.62 0.34 -0.55 8.34 8.69 1dvuA1 PHE 95 HA 0.07 0.11 0.74 -0.75 4.62 4.79 1dvuA1 PHE 95 HB2 0.04 0.06 0.03 -0.04 3.15 3.24 1dvuA1 PHE 95 HB3 0.05 0.04 -0.26 -0.04 3.06 2.85 1dvuA1 PHE 95 HD2 -0.07 0.05 -0.39 -0.04 7.28 6.84 1dvuA1 PHE 95 HE2 -0.38 -0.01 -0.18 -0.04 7.38 6.77 1dvuA1 PHE 95 HZ -0.15 0.00 -0.16 -0.04 7.32 6.97 1dvuA1 THR 96 H 0.17 0.15 0.19 -0.55 8.28 8.24 1dvuA1 THR 96 HA -0.04 0.22 0.88 -0.75 4.39 4.69 1dvuA1 THR 96 HB 0.08 -0.03 0.13 -0.04 4.32 4.46 1dvuA1 THR 96 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 1dvuA1 ALA 97 H -0.05 0.78 0.41 -0.55 8.40 8.98 1dvuA1 ALA 97 HA 0.06 0.14 1.02 -0.75 4.34 4.82 1dvuA1 ALA 97 HB3 -0.50 0.04 -0.08 -0.04 1.41 0.83 1dvuA1 ASN 98 H 0.28 0.17 0.11 -0.55 8.53 8.54 1dvuA1 ASN 98 HA 0.10 0.27 0.34 -0.75 4.76 4.71 1dvuA1 ASN 98 HB2 -0.12 0.09 -0.24 -0.04 2.88 2.56 1dvuA1 ASN 98 HB3 -0.02 -0.05 -0.07 -0.04 2.79 2.61 1dvuA1 ASN 98 HD21 -1.55 -0.01 -0.17 -0.04 7.03 5.26 1dvuA1 ASN 98 HD22 -0.71 0.15 -0.62 -0.04 7.74 6.52 1dvuA1 ASP 99 H 0.06 0.07 -0.39 -0.55 8.40 7.60 1dvuA1 ASP 99 HA 0.00 0.11 0.40 -0.75 4.63 4.39 1dvuA1 ASP 99 HB2 0.02 0.02 0.03 -0.04 2.71 2.73 1dvuA1 ASP 99 HB3 0.02 -0.00 -0.02 -0.04 2.70 2.66 1dvuA1 SER 100 H 0.04 0.08 -0.34 -0.55 8.46 7.69 1dvuA1 SER 100 HA 0.02 0.22 0.85 -0.75 4.49 4.83 1dvuA1 SER 100 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 1dvuA1 SER 100 HB3 0.03 -0.04 -0.08 -0.04 3.93 3.79 1dvuA1 GLY 101 H 0.02 0.35 -0.36 -0.55 8.43 7.90 1dvuA1 GLY 101 HA2 0.02 0.04 0.30 -0.51 4.01 3.85 1dvuA1 GLY 101 HA3 0.02 0.21 0.85 -0.51 4.01 4.59 1dvuA1 PRO 102 HA 0.08 0.04 0.56 -0.51 4.44 4.61 1dvuA1 PRO 102 HB2 0.07 0.02 0.01 -0.04 2.28 2.35 1dvuA1 PRO 102 HB3 0.07 0.08 0.13 -0.04 2.02 2.26 1dvuA1 PRO 102 HG2 0.03 -0.00 0.14 -0.04 2.03 2.16 1dvuA1 PRO 102 HG3 0.04 0.03 0.09 -0.04 2.03 2.14 1dvuA1 PRO 102 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 1dvuA1 PRO 102 HD3 0.03 0.13 0.17 -0.04 3.65 3.94 1dvuA1 ARG 103 H 0.18 0.20 0.29 -0.55 8.46 8.58 1dvuA1 ARG 103 HA -0.05 0.16 0.90 -0.75 4.34 4.60 1dvuA1 ARG 103 HB2 -0.24 -0.12 0.03 -0.04 1.90 1.53 1dvuA1 ARG 103 HB3 -0.43 0.08 0.08 -0.04 1.80 1.49 1dvuA1 ARG 103 HG2 0.01 0.12 -0.51 -0.04 1.67 1.25 1dvuA1 ARG 103 HG3 -0.03 -0.10 -0.12 -0.04 1.67 1.38 1dvuA1 ARG 103 HD2 -0.11 -0.00 -0.21 -0.04 3.22 2.87 1dvuA1 ARG 103 HD3 -0.05 0.09 -0.03 -0.04 3.22 3.19 1dvuA1 ARG 104 H -0.17 0.74 0.35 -0.55 8.46 8.82 1dvuA1 ARG 104 HA 0.06 0.18 0.94 -0.75 4.34 4.76 1dvuA1 ARG 104 HB2 -0.07 -0.11 0.07 -0.04 1.90 1.75 1dvuA1 ARG 104 HB3 -0.02 0.06 -0.01 -0.04 1.80 1.79 1dvuA1 ARG 104 HG2 0.00 -0.11 -0.23 -0.04 1.67 1.29 1dvuA1 ARG 104 HG3 -0.01 0.11 -0.13 -0.04 1.67 1.60 1dvuA1 ARG 104 HD2 0.04 -0.01 -0.12 -0.04 3.22 3.09 1dvuA1 ARG 104 HD3 0.02 -0.06 -0.14 -0.04 3.22 3.00 1dvuA1 TYR 105 H 0.19 0.87 0.30 -0.55 8.29 9.11 1dvuA1 TYR 105 HA -0.03 0.25 1.22 -0.75 4.56 5.25 1dvuA1 TYR 105 HB2 0.01 0.00 0.17 -0.04 3.06 3.21 1dvuA1 TYR 105 HB3 -0.13 -0.03 -0.07 -0.04 2.98 2.70 1dvuA1 TYR 105 HD2 0.12 0.13 -0.07 -0.04 7.15 7.29 1dvuA1 TYR 105 HE2 0.15 0.01 -0.02 -0.04 6.85 6.95 1dvuA1 THR 106 H -0.01 0.63 0.33 -0.55 8.28 8.68 1dvuA1 THR 106 HA -0.05 0.21 1.01 -0.75 4.39 4.82 1dvuA1 THR 106 HB -0.03 -0.05 0.19 -0.04 4.32 4.38 1dvuA1 THR 106 HG23 -0.05 -0.02 -0.22 -0.04 1.22 0.89 1dvuA1 ILE 107 H -0.07 0.81 0.35 -0.55 8.25 8.79 1dvuA1 ILE 107 HA -0.08 0.22 1.04 -0.75 4.18 4.60 1dvuA1 ILE 107 HB -0.07 -0.03 0.18 -0.04 1.89 1.92 1dvuA1 ILE 107 HG12 -0.13 -0.01 -0.22 -0.04 1.49 1.09 1dvuA1 ILE 107 HG13 -0.16 -0.02 -0.11 -0.04 1.21 0.88 1dvuA1 ILE 107 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.66 1dvuA1 ILE 107 HD13 -0.42 0.01 -0.14 -0.04 0.88 0.29 1dvuA1 ALA 108 H -0.04 0.73 0.37 -0.55 8.40 8.91 1dvuA1 ALA 108 HA -0.05 0.34 1.19 -0.75 4.34 5.07 1dvuA1 ALA 108 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.31 1dvuA1 ALA 109 H -0.04 0.66 0.45 -0.55 8.40 8.92 1dvuA1 ALA 109 HA 0.03 0.32 1.14 -0.75 4.34 5.07 1dvuA1 ALA 109 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.32 1dvuA1 LEU 110 H 0.08 0.66 0.34 -0.55 8.37 8.89 1dvuA1 LEU 110 HA 0.04 0.12 0.91 -0.75 4.35 4.67 1dvuA1 LEU 110 HB2 0.04 0.01 -0.01 -0.04 1.64 1.64 1dvuA1 LEU 110 HB3 0.08 -0.08 0.19 -0.04 1.64 1.79 1dvuA1 LEU 110 HG 0.10 -0.00 -0.24 -0.04 1.64 1.45 1dvuA1 LEU 110 HD13 0.06 0.02 -0.12 -0.04 0.93 0.84 1dvuA1 LEU 110 HD23 0.05 0.00 -0.08 -0.04 0.89 0.83 1dvuA1 LEU 111 H 0.10 0.71 0.37 -0.55 8.37 9.01 1dvuA1 LEU 111 HA 0.29 0.24 1.19 -0.75 4.35 5.32 1dvuA1 LEU 111 HB2 0.20 -0.05 0.12 -0.04 1.64 1.87 1dvuA1 LEU 111 HB3 0.53 0.05 -0.00 -0.04 1.64 2.17 1dvuA1 LEU 111 HG -0.06 0.10 -0.06 -0.04 1.64 1.57 1dvuA1 LEU 111 HD13 -0.35 -0.01 -0.09 -0.04 0.93 0.43 1dvuA1 LEU 111 HD23 -0.00 -0.00 -0.21 -0.04 0.89 0.64 1dvuA1 SER 112 H 0.36 0.70 0.47 -0.55 8.46 9.44 1dvuA1 SER 112 HA 0.16 0.08 0.72 -0.75 4.49 4.70 1dvuA1 SER 112 HB2 0.11 0.08 0.09 -0.04 3.95 4.19 1dvuA1 SER 112 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 1dvuA1 PRO 113 HA -1.08 0.07 0.45 -0.51 4.44 3.37 1dvuA1 PRO 113 HB2 -0.05 0.02 0.07 -0.04 2.28 2.27 1dvuA1 PRO 113 HB3 -0.39 0.13 -0.03 -0.04 2.02 1.68 1dvuA1 PRO 113 HG2 -0.43 0.09 0.04 -0.04 2.03 1.69 1dvuA1 PRO 113 HG3 -1.62 0.06 0.00 -0.04 2.03 0.43 1dvuA1 PRO 113 HD2 -0.25 0.12 0.19 -0.04 3.68 3.69 1dvuA1 PRO 113 HD3 -0.66 0.10 0.18 -0.04 3.65 3.22 1dvuA1 TYR 114 H 0.11 0.12 -0.15 -0.55 8.29 7.81 1dvuA1 TYR 114 HA 0.05 0.13 1.03 -0.75 4.56 5.02 1dvuA1 TYR 114 HB2 -0.10 -0.00 0.05 -0.04 3.06 2.97 1dvuA1 TYR 114 HB3 -0.17 0.02 0.19 -0.04 2.98 2.98 1dvuA1 TYR 114 HD2 -0.25 -0.08 -0.08 -0.04 7.15 6.70 1dvuA1 TYR 114 HE2 -0.03 0.07 -0.02 -0.04 6.85 6.83 1dvuA1 SER 115 H 0.18 0.35 -0.24 -0.55 8.46 8.20 1dvuA1 SER 115 HA 0.15 0.12 0.58 -0.75 4.49 4.58 1dvuA1 SER 115 HB2 0.05 0.14 -0.17 -0.04 3.95 3.93 1dvuA1 SER 115 HB3 0.07 -0.09 -0.11 -0.04 3.93 3.76 1dvuA1 TYR 116 H -0.22 0.34 0.24 -0.55 8.29 8.10 1dvuA1 TYR 116 HA 0.07 0.31 0.73 -0.75 4.56 4.91 1dvuA1 TYR 116 HB2 0.03 0.06 0.10 -0.04 3.06 3.20 1dvuA1 TYR 116 HB3 0.06 0.01 -0.04 -0.04 2.98 2.97 1dvuA1 TYR 116 HD2 -0.27 0.02 -0.32 -0.04 7.15 6.54 1dvuA1 TYR 116 HE2 -0.44 0.03 -0.03 -0.04 6.85 6.37 1dvuA1 SER 117 H 0.18 0.47 0.39 -0.55 8.46 8.95 1dvuA1 SER 117 HA 0.03 0.19 0.93 -0.75 4.49 4.89 1dvuA1 SER 117 HB2 0.03 0.05 0.08 -0.04 3.95 4.07 1dvuA1 SER 117 HB3 0.03 0.02 -0.02 -0.04 3.93 3.92 1dvuA1 THR 118 H 0.07 0.30 0.23 -0.55 8.28 8.33 1dvuA1 THR 118 HA 0.06 0.36 1.12 -0.75 4.39 5.17 1dvuA1 THR 118 HB 0.14 -0.05 -0.08 -0.04 4.32 4.29 1dvuA1 THR 118 HG23 0.09 -0.01 0.02 -0.04 1.22 1.29 1dvuA1 THR 119 H 0.00 0.62 0.36 -0.55 8.28 8.71 1dvuA1 THR 119 HA 0.00 0.17 0.95 -0.75 4.39 4.76 1dvuA1 THR 119 HB -0.00 -0.03 -0.01 -0.04 4.32 4.23 1dvuA1 THR 119 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.20 1dvuA1 ALA 120 H -0.02 0.23 0.22 -0.55 8.40 8.28 1dvuA1 ALA 120 HA -0.05 0.40 1.18 -0.75 4.34 5.11 1dvuA1 ALA 120 HB3 -0.07 -0.00 -0.00 -0.04 1.41 1.30 1dvuA1 VAL 121 H -0.03 0.62 0.33 -0.55 8.24 8.61 1dvuA1 VAL 121 HA -0.03 0.14 0.88 -0.75 4.13 4.37 1dvuA1 VAL 121 HB -0.03 -0.03 0.15 -0.04 2.12 2.17 1dvuA1 VAL 121 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 1dvuA1 VAL 121 HG23 -0.02 -0.00 -0.13 -0.04 0.95 0.76 1dvuA1 VAL 122 H -0.05 0.21 0.14 -0.55 8.24 7.99 1dvuA1 VAL 122 HA -0.22 0.39 1.18 -0.75 4.13 4.73 1dvuA1 VAL 122 HB -0.09 -0.03 0.10 -0.04 2.12 2.06 1dvuA1 VAL 122 HG13 -0.43 0.01 -0.09 -0.04 0.97 0.43 1dvuA1 VAL 122 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.70 1dvuA1 THR 123 H -0.18 0.61 0.36 -0.55 8.28 8.51 1dvuA1 THR 123 HA -0.07 0.16 0.87 -0.75 4.39 4.59 1dvuA1 THR 123 HB -0.04 -0.02 0.11 -0.04 4.32 4.32 1dvuA1 THR 123 HG23 -0.04 -0.02 -0.22 -0.04 1.22 0.90 1dvuA1 ASN 124 H -0.04 0.10 0.07 -0.55 8.53 8.12 1dvuA1 ASN 124 HA -0.04 0.27 0.67 -0.75 4.76 4.90 1dvuA1 ASN 124 HB2 -0.02 -0.02 0.11 -0.04 2.88 2.91 1dvuA1 ASN 124 HB3 -0.01 0.05 0.08 -0.04 2.79 2.87 1dvuA1 ASN 124 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1dvuA1 ASN 124 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72