============================================================================= 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 27.336 21.625 5.595 -99.200 -91.000 PHE 24 1.000 21.861 19.570 7.908 -99.200 -91.000 TRP 32 1.040 17.250 18.577 12.222 -99.200 -91.000 TRP6 32 1.020 15.754 20.107 11.222 -99.200 -91.000 PHE 35 1.000 16.084 21.112 0.348 -99.200 -91.000 HIS 47 0.900 22.665 34.516 -4.941 -99.200 -91.000 PHE 55 1.000 12.488 26.256 0.379 -99.200 -91.000 TYR 60 0.840 12.886 23.089 3.822 -99.200 -91.000 TYR 69 0.840 34.219 34.568 8.376 -99.200 -91.000 TRP 70 1.040 33.750 34.324 13.729 -99.200 -91.000 TRP6 70 1.020 34.272 36.528 13.050 -99.200 -91.000 PHE 78 1.000 29.414 31.488 23.759 -99.200 -91.000 HIS 79 0.900 27.462 32.211 19.258 -99.200 -91.000 HIS 81 0.900 26.123 24.479 14.794 -99.200 -91.000 PHE 86 1.000 13.549 28.655 6.864 -99.200 -91.000 TYR 96 0.840 10.686 31.086 2.969 -99.200 -91.000 TYR 105 0.840 33.497 35.508 22.753 -99.200 -91.000 TYR 107 0.840 24.163 33.280 15.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvtA1 CYS 10 HA -0.00 -0.03 0.24 -0.75 4.58 4.04 1dvtA1 CYS 10 HB2 0.04 0.00 0.09 -0.04 2.97 3.06 1dvtA1 CYS 10 HB3 0.04 0.02 0.13 -0.04 2.97 3.12 1dvtA1 PRO 11 HA 0.07 0.07 0.63 -0.51 4.44 4.69 1dvtA1 PRO 11 HB2 0.29 0.09 0.05 -0.04 2.28 2.67 1dvtA1 PRO 11 HB3 0.16 0.01 0.04 -0.04 2.02 2.19 1dvtA1 PRO 11 HG2 -0.21 -0.00 -0.18 -0.04 2.03 1.59 1dvtA1 PRO 11 HG3 0.09 -0.02 -0.44 -0.04 2.03 1.61 1dvtA1 PRO 11 HD2 -0.03 0.18 0.10 -0.04 3.68 3.90 1dvtA1 PRO 11 HD3 0.03 0.11 0.06 -0.04 3.65 3.80 1dvtA1 LEU 12 H -0.12 0.12 -0.23 -0.55 8.37 7.59 1dvtA1 LEU 12 HA -0.05 0.29 0.93 -0.75 4.35 4.77 1dvtA1 LEU 12 HB2 -0.78 0.04 -0.20 -0.04 1.64 0.65 1dvtA1 LEU 12 HB3 -0.31 -0.12 0.00 -0.04 1.64 1.17 1dvtA1 LEU 12 HG -0.11 -0.02 -0.31 -0.04 1.64 1.15 1dvtA1 LEU 12 HD13 0.02 0.03 -0.07 -0.04 0.93 0.86 1dvtA1 LEU 12 HD23 -0.22 -0.01 -0.18 -0.04 0.89 0.44 1dvtA1 MET 13 H -0.05 0.74 0.36 -0.55 8.47 8.97 1dvtA1 MET 13 HA -0.17 0.25 0.97 -0.75 4.52 4.82 1dvtA1 MET 13 HB2 -0.07 0.04 -0.15 -0.04 2.15 1.93 1dvtA1 MET 13 HB3 -0.10 -0.07 0.04 -0.04 2.03 1.86 1dvtA1 MET 13 HG2 -0.50 0.05 0.07 -0.04 2.63 2.20 1dvtA1 MET 13 HG3 -0.15 -0.01 -0.06 -0.04 2.56 2.30 1dvtA1 MET 13 HE3 -0.03 -0.00 -0.13 -0.04 2.10 1.89 1dvtA1 VAL 14 H -0.20 0.44 0.31 -0.55 8.24 8.24 1dvtA1 VAL 14 HA -0.09 0.32 1.10 -0.75 4.13 4.71 1dvtA1 VAL 14 HB -0.11 -0.05 0.05 -0.04 2.12 1.98 1dvtA1 VAL 14 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.67 1dvtA1 VAL 14 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.60 1dvtA1 LYS 15 H -0.08 0.74 0.41 -0.55 8.42 8.93 1dvtA1 LYS 15 HA -0.09 0.32 1.09 -0.75 4.32 4.88 1dvtA1 LYS 15 HB2 -0.08 -0.06 -0.16 -0.04 1.87 1.53 1dvtA1 LYS 15 HB3 -0.05 -0.07 0.05 -0.04 1.79 1.68 1dvtA1 LYS 15 HG2 -0.04 -0.01 -0.18 -0.04 1.46 1.19 1dvtA1 LYS 15 HG3 -0.05 0.08 -0.13 -0.04 1.46 1.32 1dvtA1 LYS 15 HD2 -0.03 -0.05 -0.11 -0.04 1.69 1.46 1dvtA1 LYS 15 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.48 1dvtA1 LYS 15 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 1dvtA1 LYS 15 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.84 1dvtA1 VAL 16 H -0.09 0.77 0.38 -0.55 8.24 8.76 1dvtA1 VAL 16 HA -0.08 0.24 1.24 -0.75 4.13 4.77 1dvtA1 VAL 16 HB -0.18 0.07 0.18 -0.04 2.12 2.15 1dvtA1 VAL 16 HG13 -0.22 -0.02 -0.08 -0.04 0.97 0.61 1dvtA1 VAL 16 HG23 -0.12 0.00 -0.23 -0.04 0.95 0.57 1dvtA1 LEU 17 H -0.05 0.70 0.47 -0.55 8.37 8.95 1dvtA1 LEU 17 HA -0.05 0.12 1.13 -0.75 4.35 4.80 1dvtA1 LEU 17 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 1dvtA1 LEU 17 HB3 0.01 0.06 -0.04 -0.04 1.64 1.64 1dvtA1 LEU 17 HG -0.02 -0.03 -0.22 -0.04 1.64 1.34 1dvtA1 LEU 17 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 1dvtA1 LEU 17 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.73 1dvtA1 ASP 18 H 0.01 0.96 0.30 -0.55 8.40 9.12 1dvtA1 ASP 18 HA 0.13 0.14 0.89 -0.75 4.63 5.03 1dvtA1 ASP 18 HB2 0.03 0.06 -0.10 -0.04 2.71 2.66 1dvtA1 ASP 18 HB3 0.09 0.04 0.14 -0.04 2.70 2.92 1dvtA1 ALA 19 H 0.26 0.77 0.33 -0.55 8.40 9.22 1dvtA1 ALA 19 HA 0.11 0.10 0.50 -0.75 4.34 4.29 1dvtA1 ALA 19 HB3 0.13 0.01 -0.02 -0.04 1.41 1.49 1dvtA1 VAL 20 H 0.34 0.04 -0.13 -0.55 8.24 7.94 1dvtA1 VAL 20 HA 0.12 0.18 0.68 -0.75 4.13 4.36 1dvtA1 VAL 20 HB 0.46 -0.03 0.07 -0.04 2.12 2.57 1dvtA1 VAL 20 HG13 0.14 0.02 -0.08 -0.04 0.97 1.01 1dvtA1 VAL 20 HG23 0.08 0.00 0.06 -0.04 0.95 1.05 1dvtA1 ARG 21 H 0.19 -0.02 -0.11 -0.55 8.46 7.97 1dvtA1 ARG 21 HA 0.09 0.26 0.84 -0.75 4.34 4.78 1dvtA1 ARG 21 HB2 0.11 -0.03 -0.02 -0.04 1.90 1.92 1dvtA1 ARG 21 HB3 0.07 0.05 0.06 -0.04 1.80 1.94 1dvtA1 ARG 21 HG2 0.09 0.07 -0.05 -0.04 1.67 1.73 1dvtA1 ARG 21 HG3 0.18 -0.13 -0.26 -0.04 1.67 1.42 1dvtA1 ARG 21 HD2 0.12 0.03 -0.04 -0.04 3.22 3.28 1dvtA1 ARG 21 HD3 0.12 -0.05 -0.03 -0.04 3.22 3.22 1dvtA1 GLY 22 H 0.10 0.13 -0.18 -0.55 8.43 7.92 1dvtA1 GLY 22 HA2 0.06 0.01 0.30 -0.51 4.01 3.87 1dvtA1 GLY 22 HA3 0.05 0.05 0.39 -0.51 4.01 3.99 1dvtA1 SER 23 H 0.06 0.23 0.11 -0.55 8.46 8.31 1dvtA1 SER 23 HA 0.03 0.17 0.72 -0.75 4.49 4.65 1dvtA1 SER 23 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 1dvtA1 SER 23 HB3 0.04 0.12 -0.29 -0.04 3.93 3.76 1dvtA1 PRO 24 HA -0.03 0.08 0.60 -0.51 4.44 4.59 1dvtA1 PRO 24 HB2 -0.01 0.04 -0.26 -0.04 2.28 2.01 1dvtA1 PRO 24 HB3 -0.02 0.15 -0.54 -0.04 2.02 1.57 1dvtA1 PRO 24 HG2 0.00 0.08 0.09 -0.04 2.03 2.16 1dvtA1 PRO 24 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 1dvtA1 PRO 24 HD2 0.01 0.13 0.21 -0.04 3.68 3.98 1dvtA1 PRO 24 HD3 0.01 0.14 0.22 -0.04 3.65 3.98 1dvtA1 ALA 25 H -0.11 0.80 0.26 -0.55 8.40 8.80 1dvtA1 ALA 25 HA -0.13 0.09 0.61 -0.75 4.34 4.16 1dvtA1 ALA 25 HB3 -0.62 -0.02 -0.15 -0.04 1.41 0.57 1dvtA1 ILE 26 H 0.08 0.22 0.04 -0.55 8.25 8.03 1dvtA1 ILE 26 HA -0.03 0.17 0.55 -0.75 4.18 4.12 1dvtA1 ILE 26 HB 0.04 0.01 0.00 -0.04 1.89 1.90 1dvtA1 ILE 26 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.37 1dvtA1 ILE 26 HG13 0.01 0.06 -0.25 -0.04 1.21 0.99 1dvtA1 ILE 26 HG23 0.00 0.00 -0.23 -0.04 0.93 0.67 1dvtA1 ILE 26 HD13 0.01 0.00 0.04 -0.04 0.88 0.89 1dvtA1 ASN 27 H -0.02 0.49 0.08 -0.55 8.53 8.53 1dvtA1 ASN 27 HA -0.01 0.08 0.29 -0.75 4.76 4.36 1dvtA1 ASN 27 HB2 0.03 0.21 -0.10 -0.04 2.88 2.97 1dvtA1 ASN 27 HB3 0.01 -0.04 0.18 -0.04 2.79 2.89 1dvtA1 ASN 27 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.89 1dvtA1 ASN 27 HD22 0.00 0.07 -0.18 -0.04 7.74 7.59 1dvtA1 VAL 28 H -0.06 0.10 -0.23 -0.55 8.24 7.49 1dvtA1 VAL 28 HA -0.01 0.15 0.63 -0.75 4.13 4.15 1dvtA1 VAL 28 HB -0.15 -0.04 -0.02 -0.04 2.12 1.87 1dvtA1 VAL 28 HG13 -0.13 0.04 -0.26 -0.04 0.97 0.57 1dvtA1 VAL 28 HG23 -0.40 0.01 -0.31 -0.04 0.95 0.22 1dvtA1 ALA 29 H 0.00 0.16 0.20 -0.55 8.40 8.22 1dvtA1 ALA 29 HA -0.05 0.21 0.68 -0.75 4.34 4.43 1dvtA1 ALA 29 HB3 0.07 -0.00 0.11 -0.04 1.41 1.55 1dvtA1 VAL 30 H -0.13 0.83 0.47 -0.55 8.24 8.85 1dvtA1 VAL 30 HA -0.01 0.27 1.10 -0.75 4.13 4.74 1dvtA1 VAL 30 HB -0.10 -0.03 -0.01 -0.04 2.12 1.93 1dvtA1 VAL 30 HG13 -0.06 -0.01 -0.27 -0.04 0.97 0.59 1dvtA1 VAL 30 HG23 -0.08 0.01 -0.28 -0.04 0.95 0.56 1dvtA1 HIS 31 H 0.09 0.68 0.37 -0.55 8.41 9.00 1dvtA1 HIS 31 HA -0.19 0.20 1.19 -0.75 4.63 5.08 1dvtA1 HIS 31 HB2 0.02 -0.05 0.12 -0.04 3.26 3.32 1dvtA1 HIS 31 HB3 -0.50 0.04 0.01 -0.04 3.20 2.71 1dvtA1 HIS 31 HD2 -0.09 0.02 -0.01 -0.04 6.97 6.85 1dvtA1 HIS 31 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.59 1dvtA1 VAL 32 H -0.26 0.96 0.50 -0.55 8.24 8.89 1dvtA1 VAL 32 HA -0.02 0.35 1.23 -0.75 4.13 4.93 1dvtA1 VAL 32 HB 0.13 -0.08 0.09 -0.04 2.12 2.22 1dvtA1 VAL 32 HG13 0.20 0.01 -0.15 -0.04 0.97 0.99 1dvtA1 VAL 32 HG23 -0.00 -0.01 -0.24 -0.04 0.95 0.65 1dvtA1 PHE 33 H 0.16 0.62 0.41 -0.55 8.34 8.98 1dvtA1 PHE 33 HA 0.21 0.21 0.97 -0.75 4.62 5.26 1dvtA1 PHE 33 HB2 -0.20 -0.08 -0.06 -0.04 3.15 2.77 1dvtA1 PHE 33 HB3 0.28 0.02 -0.20 -0.04 3.06 3.11 1dvtA1 PHE 33 HD2 -0.05 0.07 -0.37 -0.04 7.28 6.89 1dvtA1 PHE 33 HE2 -0.05 0.00 -0.13 -0.04 7.38 7.16 1dvtA1 PHE 33 HZ -0.12 -0.01 -0.10 -0.04 7.32 7.04 1dvtA1 ARG 34 H 0.34 0.67 0.25 -0.55 8.46 9.18 1dvtA1 ARG 34 HA -0.24 0.24 1.04 -0.75 4.34 4.63 1dvtA1 ARG 34 HB2 -0.41 -0.02 -0.08 -0.04 1.90 1.34 1dvtA1 ARG 34 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 1dvtA1 ARG 34 HG2 -0.29 0.10 -0.19 -0.04 1.67 1.24 1dvtA1 ARG 34 HG3 -1.00 0.01 -0.00 -0.04 1.67 0.64 1dvtA1 ARG 34 HD2 -0.33 -0.00 -0.07 -0.04 3.22 2.78 1dvtA1 ARG 34 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.04 1dvtA1 LYS 35 H -0.18 0.67 0.30 -0.55 8.42 8.65 1dvtA1 LYS 35 HA -0.59 0.08 0.48 -0.75 4.32 3.54 1dvtA1 LYS 35 HB2 -0.66 0.02 0.10 -0.04 1.87 1.28 1dvtA1 LYS 35 HB3 -0.39 -0.06 0.13 -0.04 1.79 1.43 1dvtA1 LYS 35 HG2 -0.56 0.04 -0.12 -0.04 1.46 0.79 1dvtA1 LYS 35 HG3 -1.46 -0.01 -0.22 -0.04 1.46 -0.28 1dvtA1 LYS 35 HD2 -0.58 -0.04 -0.08 -0.04 1.69 0.95 1dvtA1 LYS 35 HD3 -0.35 -0.02 -0.04 -0.04 1.68 1.23 1dvtA1 LYS 35 HE2 -0.38 0.01 -0.04 -0.04 2.99 2.54 1dvtA1 LYS 35 HE3 -0.65 0.03 -0.10 -0.04 2.99 2.22 1dvtA1 ALA 36 H -0.23 0.85 0.41 -0.55 8.40 8.88 1dvtA1 ALA 36 HA -0.10 0.18 0.63 -0.75 4.34 4.30 1dvtA1 ALA 36 HB3 -0.06 -0.04 0.13 -0.04 1.41 1.40 1dvtA1 ALA 37 H -0.07 0.17 0.17 -0.55 8.40 8.13 1dvtA1 ALA 37 HA -0.09 0.12 0.40 -0.75 4.34 4.02 1dvtA1 ALA 37 HB3 -0.05 0.02 0.12 -0.04 1.41 1.45 1dvtA1 ASP 38 H -0.08 0.03 -0.26 -0.55 8.40 7.55 1dvtA1 ASP 38 HA -0.07 0.20 0.58 -0.75 4.63 4.59 1dvtA1 ASP 38 HB2 -0.05 0.05 0.13 -0.04 2.71 2.80 1dvtA1 ASP 38 HB3 -0.05 -0.01 0.04 -0.04 2.70 2.65 1dvtA1 ASP 39 H -0.16 0.48 -0.67 -0.55 8.40 7.51 1dvtA1 ASP 39 HA -0.29 0.07 0.23 -0.75 4.63 3.88 1dvtA1 ASP 39 HB2 -0.13 0.18 -0.06 -0.04 2.71 2.66 1dvtA1 ASP 39 HB3 -0.20 -0.05 0.17 -0.04 2.70 2.58 1dvtA1 THR 40 H -0.20 -0.03 -0.32 -0.55 8.28 7.19 1dvtA1 THR 40 HA -0.22 0.22 0.83 -0.75 4.39 4.48 1dvtA1 THR 40 HB -0.07 -0.12 -0.08 -0.04 4.32 4.02 1dvtA1 THR 40 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 1dvtA1 TRP 41 H 0.04 0.18 0.07 -0.55 7.97 7.72 1dvtA1 TRP 41 HA -0.02 0.18 0.60 -0.75 4.62 4.63 1dvtA1 TRP 41 HB2 -0.21 -0.01 0.12 -0.04 3.23 3.08 1dvtA1 TRP 41 HB3 -0.20 0.01 -0.13 -0.04 3.23 2.87 1dvtA1 TRP 41 HD1 -0.14 0.01 -0.03 -0.04 7.22 7.01 1dvtA1 TRP 41 HE1 -0.07 0.01 -0.10 -0.04 10.20 10.01 1dvtA1 TRP 41 HE3 0.01 0.02 -0.57 -0.04 7.59 7.01 1dvtA1 TRP 41 HZ2 -0.04 0.00 -0.15 -0.04 7.44 7.21 1dvtA1 TRP 41 HZ3 -0.13 0.14 -0.33 -0.04 7.13 6.76 1dvtA1 TRP 41 HH2 -0.07 -0.01 -0.34 -0.04 7.19 6.73 1dvtA1 GLU 42 H 0.25 0.63 0.30 -0.55 8.60 9.23 1dvtA1 GLU 42 HA 0.23 0.19 0.91 -0.75 4.29 4.86 1dvtA1 GLU 42 HB2 0.13 0.07 0.08 -0.04 2.09 2.33 1dvtA1 GLU 42 HB3 0.10 -0.09 0.02 -0.04 1.99 1.97 1dvtA1 GLU 42 HG2 0.10 0.20 0.14 -0.04 2.34 2.74 1dvtA1 GLU 42 HG3 0.19 0.01 -0.04 -0.04 2.34 2.45 1dvtA1 PRO 43 HA -0.05 0.06 0.50 -0.51 4.44 4.43 1dvtA1 PRO 43 HB2 0.07 0.02 0.06 -0.04 2.28 2.39 1dvtA1 PRO 43 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 1dvtA1 PRO 43 HG2 0.14 0.02 0.08 -0.04 2.03 2.23 1dvtA1 PRO 43 HG3 0.32 0.04 0.07 -0.04 2.03 2.41 1dvtA1 PRO 43 HD2 0.15 0.08 0.22 -0.04 3.68 4.09 1dvtA1 PRO 43 HD3 0.25 0.20 0.28 -0.04 3.65 4.35 1dvtA1 PHE 44 H -0.03 0.60 0.50 -0.55 8.34 8.86 1dvtA1 PHE 44 HA 0.04 0.18 0.95 -0.75 4.62 5.04 1dvtA1 PHE 44 HB2 0.14 -0.05 -0.17 -0.04 3.15 3.02 1dvtA1 PHE 44 HB3 0.05 -0.03 -0.25 -0.04 3.06 2.79 1dvtA1 PHE 44 HD2 0.11 -0.01 -0.14 -0.04 7.28 7.20 1dvtA1 PHE 44 HE2 0.08 0.01 -0.12 -0.04 7.38 7.30 1dvtA1 PHE 44 HZ 0.27 -0.06 -0.30 -0.04 7.32 7.18 1dvtA1 ALA 45 H -0.05 0.42 0.41 -0.55 8.40 8.64 1dvtA1 ALA 45 HA -0.17 0.11 0.56 -0.75 4.34 4.09 1dvtA1 ALA 45 HB3 -0.16 0.04 -0.01 -0.04 1.41 1.24 1dvtA1 SER 46 H -0.15 0.37 0.29 -0.55 8.46 8.42 1dvtA1 SER 46 HA -0.25 0.19 0.74 -0.75 4.49 4.41 1dvtA1 SER 46 HB2 -0.69 0.06 0.26 -0.04 3.95 3.54 1dvtA1 SER 46 HB3 -0.36 -0.02 0.02 -0.04 3.93 3.52 1dvtA1 GLY 47 H -0.26 0.64 0.45 -0.55 8.43 8.72 1dvtA1 GLY 47 HA2 -0.12 0.05 0.41 -0.51 4.01 3.85 1dvtA1 GLY 47 HA3 -0.10 0.09 0.44 -0.51 4.01 3.93 1dvtA1 LYS 48 H -0.06 0.25 0.20 -0.55 8.42 8.25 1dvtA1 LYS 48 HA -0.07 0.37 0.85 -0.75 4.32 4.72 1dvtA1 LYS 48 HB2 -0.04 -0.04 0.02 -0.04 1.87 1.77 1dvtA1 LYS 48 HB3 -0.03 0.02 -0.12 -0.04 1.79 1.62 1dvtA1 LYS 48 HG2 -0.03 0.01 -0.38 -0.04 1.46 1.03 1dvtA1 LYS 48 HG3 -0.05 -0.06 -0.30 -0.04 1.46 1.00 1dvtA1 LYS 48 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 1dvtA1 LYS 48 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.57 1dvtA1 LYS 48 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.84 1dvtA1 LYS 48 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1dvtA1 THR 49 H -0.06 0.38 0.16 -0.55 8.28 8.20 1dvtA1 THR 49 HA -0.05 0.16 0.30 -0.75 4.39 4.04 1dvtA1 THR 49 HB -0.07 -0.08 -0.14 -0.04 4.32 4.00 1dvtA1 THR 49 HG23 -0.10 0.04 -0.11 -0.04 1.22 1.00 1dvtA1 SER 50 H -0.01 0.62 0.32 -0.55 8.46 8.84 1dvtA1 SER 50 HA -0.01 0.19 0.61 -0.75 4.49 4.52 1dvtA1 SER 50 HB2 0.01 -0.08 0.26 -0.04 3.95 4.09 1dvtA1 SER 50 HB3 0.02 0.15 0.22 -0.04 3.93 4.27 1dvtA1 GLU 51 H -0.00 0.20 0.19 -0.55 8.60 8.44 1dvtA1 GLU 51 HA -0.00 0.12 0.39 -0.75 4.29 4.05 1dvtA1 GLU 51 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 1dvtA1 GLU 51 HB3 -0.00 0.07 0.09 -0.04 1.99 2.11 1dvtA1 GLU 51 HG2 -0.00 -0.06 0.13 -0.04 2.34 2.37 1dvtA1 GLU 51 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 1dvtA1 SER 52 H 0.01 -0.02 -0.31 -0.55 8.46 7.59 1dvtA1 SER 52 HA 0.00 0.26 0.73 -0.75 4.49 4.72 1dvtA1 SER 52 HB2 0.02 0.06 0.13 -0.04 3.95 4.12 1dvtA1 SER 52 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1dvtA1 GLY 53 H -0.02 0.52 -0.47 -0.55 8.43 7.92 1dvtA1 GLY 53 HA2 -0.06 0.26 0.22 -0.51 4.01 3.92 1dvtA1 GLY 53 HA3 -0.05 0.12 0.54 -0.51 4.01 4.11 1dvtA1 GLU 54 H 0.00 -0.10 -0.27 -0.55 8.60 7.69 1dvtA1 GLU 54 HA -0.10 0.43 1.18 -0.75 4.29 5.05 1dvtA1 GLU 54 HB2 0.18 -0.10 -0.04 -0.04 2.09 2.09 1dvtA1 GLU 54 HB3 -0.21 0.03 -0.00 -0.04 1.99 1.76 1dvtA1 GLU 54 HG2 -0.03 0.05 -0.17 -0.04 2.34 2.16 1dvtA1 GLU 54 HG3 0.03 0.06 -0.26 -0.04 2.34 2.13 1dvtA1 LEU 55 H -0.25 0.54 0.29 -0.55 8.37 8.40 1dvtA1 LEU 55 HA -0.03 0.14 0.88 -0.75 4.35 4.58 1dvtA1 LEU 55 HB2 -0.09 -0.00 -0.26 -0.04 1.64 1.25 1dvtA1 LEU 55 HB3 -0.12 -0.05 0.12 -0.04 1.64 1.54 1dvtA1 LEU 55 HG -0.09 -0.01 -0.27 -0.04 1.64 1.23 1dvtA1 LEU 55 HD13 -0.05 0.06 -0.06 -0.04 0.93 0.84 1dvtA1 LEU 55 HD23 -0.09 -0.01 -0.30 -0.04 0.89 0.44 1dvtA1 HIS 56 H 0.13 0.18 0.12 -0.55 8.41 8.29 1dvtA1 HIS 56 HA -0.05 0.24 1.00 -0.75 4.63 5.06 1dvtA1 HIS 56 HB2 -0.04 0.03 0.01 -0.04 3.26 3.22 1dvtA1 HIS 56 HB3 -0.04 -0.02 0.16 -0.04 3.20 3.26 1dvtA1 HIS 56 HD2 -0.03 -0.01 -0.17 -0.04 6.97 6.71 1dvtA1 HIS 56 HE1 -0.02 0.03 -0.07 -0.04 7.75 7.64 1dvtA1 GLY 57 H 0.06 0.16 0.19 -0.55 8.43 8.30 1dvtA1 GLY 57 HA2 -0.01 0.07 0.36 -0.51 4.01 3.93 1dvtA1 GLY 57 HA3 -0.00 0.07 0.43 -0.51 4.01 3.99 1dvtA1 LEU 58 H -0.06 0.11 -0.18 -0.55 8.37 7.70 1dvtA1 LEU 58 HA -0.08 0.14 0.44 -0.75 4.35 4.09 1dvtA1 LEU 58 HB2 -0.10 0.04 -0.01 -0.04 1.64 1.54 1dvtA1 LEU 58 HB3 -0.06 -0.03 -0.15 -0.04 1.64 1.36 1dvtA1 LEU 58 HG -0.08 0.01 -0.30 -0.04 1.64 1.23 1dvtA1 LEU 58 HD13 -0.07 -0.00 -0.25 -0.04 0.93 0.56 1dvtA1 LEU 58 HD23 -0.09 -0.00 -0.26 -0.04 0.89 0.50 1dvtA1 THR 59 H -0.08 0.11 -0.02 -0.55 8.28 7.74 1dvtA1 THR 59 HA -0.10 0.20 0.58 -0.75 4.39 4.31 1dvtA1 THR 59 HB 0.02 0.11 -0.36 -0.04 4.32 4.05 1dvtA1 THR 59 HG23 -0.27 -0.01 -0.24 -0.04 1.22 0.66 1dvtA1 THR 60 H 0.05 0.16 0.16 -0.55 8.28 8.10 1dvtA1 THR 60 HA 0.02 0.30 0.95 -0.75 4.39 4.91 1dvtA1 THR 60 HB 0.04 -0.04 0.16 -0.04 4.32 4.43 1dvtA1 THR 60 HG23 -0.00 0.04 -0.11 -0.04 1.22 1.11 1dvtA1 GLU 61 H 0.07 0.21 0.16 -0.55 8.60 8.50 1dvtA1 GLU 61 HA 0.18 0.15 0.40 -0.75 4.29 4.27 1dvtA1 GLU 61 HB2 0.07 -0.05 0.11 -0.04 2.09 2.17 1dvtA1 GLU 61 HB3 0.09 0.07 0.02 -0.04 1.99 2.13 1dvtA1 GLU 61 HG2 0.10 0.06 0.02 -0.04 2.34 2.48 1dvtA1 GLU 61 HG3 0.06 -0.01 0.09 -0.04 2.34 2.44 1dvtA1 GLU 62 H 0.08 0.01 -0.17 -0.55 8.60 7.97 1dvtA1 GLU 62 HA 0.08 0.13 0.34 -0.75 4.29 4.08 1dvtA1 GLU 62 HB2 0.05 -0.03 0.08 -0.04 2.09 2.14 1dvtA1 GLU 62 HB3 0.06 -0.03 -0.01 -0.04 1.99 1.98 1dvtA1 GLU 62 HG2 0.04 -0.00 -0.03 -0.04 2.34 2.30 1dvtA1 GLU 62 HG3 0.05 0.05 -0.05 -0.04 2.34 2.35 1dvtA1 GLN 63 H 0.12 -0.04 -0.26 -0.55 8.47 7.74 1dvtA1 GLN 63 HA 0.16 0.14 0.57 -0.75 4.36 4.48 1dvtA1 GLN 63 HB2 0.07 -0.01 0.06 -0.04 2.15 2.24 1dvtA1 GLN 63 HB3 0.11 -0.18 0.13 -0.04 2.02 2.04 1dvtA1 GLN 63 HG2 0.42 0.04 -0.29 -0.04 2.40 2.52 1dvtA1 GLN 63 HG3 0.18 0.02 0.06 -0.04 2.39 2.61 1dvtA1 GLN 63 HE21 -0.18 0.05 0.05 -0.04 6.97 6.85 1dvtA1 GLN 63 HE22 -0.05 -0.03 0.03 -0.04 7.69 7.59 1dvtA1 PHE 64 H 0.34 0.40 -0.22 -0.55 8.34 8.30 1dvtA1 PHE 64 HA 0.20 0.06 0.44 -0.75 4.62 4.57 1dvtA1 PHE 64 HB2 0.13 -0.06 0.01 -0.04 3.15 3.18 1dvtA1 PHE 64 HB3 0.07 0.02 0.15 -0.04 3.06 3.25 1dvtA1 PHE 64 HD2 -0.19 0.02 -0.06 -0.04 7.28 7.00 1dvtA1 PHE 64 HE2 -0.85 0.01 -0.11 -0.04 7.38 6.39 1dvtA1 PHE 64 HZ -0.49 -0.05 -0.13 -0.04 7.32 6.62 1dvtA1 VAL 65 H 0.19 0.35 0.04 -0.55 8.24 8.27 1dvtA1 VAL 65 HA -0.01 0.09 0.48 -0.75 4.13 3.94 1dvtA1 VAL 65 HB 0.01 -0.11 0.13 -0.04 2.12 2.11 1dvtA1 VAL 65 HG13 0.08 0.01 -0.05 -0.04 0.97 0.96 1dvtA1 VAL 65 HG23 0.07 0.07 -0.03 -0.04 0.95 1.02 1dvtA1 GLU 66 H -0.03 0.03 0.11 -0.55 8.60 8.17 1dvtA1 GLU 66 HA -0.09 0.31 0.37 -0.75 4.29 4.12 1dvtA1 GLU 66 HB2 -0.03 -0.07 0.06 -0.04 2.09 2.00 1dvtA1 GLU 66 HB3 -0.04 -0.05 -0.01 -0.04 1.99 1.85 1dvtA1 GLU 66 HG2 -0.03 0.26 -0.26 -0.04 2.34 2.26 1dvtA1 GLU 66 HG3 -0.02 -0.10 0.08 -0.04 2.34 2.25 1dvtA1 GLY 67 H -0.06 0.31 0.34 -0.55 8.43 8.49 1dvtA1 GLY 67 HA2 -0.14 -0.01 0.31 -0.51 4.01 3.66 1dvtA1 GLY 67 HA3 -0.26 0.22 0.64 -0.51 4.01 4.10 1dvtA1 ILE 68 H -0.28 0.22 0.22 -0.55 8.25 7.87 1dvtA1 ILE 68 HA -0.11 0.22 0.99 -0.75 4.18 4.52 1dvtA1 ILE 68 HB -0.17 -0.04 0.15 -0.04 1.89 1.79 1dvtA1 ILE 68 HG12 -0.04 -0.00 -0.09 -0.04 1.49 1.31 1dvtA1 ILE 68 HG13 -0.11 -0.06 -0.07 -0.04 1.21 0.93 1dvtA1 ILE 68 HG23 0.17 0.00 -0.20 -0.04 0.93 0.86 1dvtA1 ILE 68 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.73 1dvtA1 TYR 69 H -0.25 0.72 0.39 -0.55 8.29 8.60 1dvtA1 TYR 69 HA 0.06 0.29 1.18 -0.75 4.56 5.34 1dvtA1 TYR 69 HB2 -0.98 -0.03 0.03 -0.04 3.06 2.04 1dvtA1 TYR 69 HB3 -0.23 -0.00 -0.01 -0.04 2.98 2.69 1dvtA1 TYR 69 HD2 -0.46 0.02 -0.19 -0.04 7.15 6.48 1dvtA1 TYR 69 HE2 -1.09 0.07 -0.20 -0.04 6.85 5.59 1dvtA1 LYS 70 H 0.04 0.64 0.33 -0.55 8.42 8.87 1dvtA1 LYS 70 HA -0.09 0.32 1.08 -0.75 4.32 4.88 1dvtA1 LYS 70 HB2 -1.38 0.00 -0.14 -0.04 1.87 0.31 1dvtA1 LYS 70 HB3 -0.86 -0.06 0.04 -0.04 1.79 0.88 1dvtA1 LYS 70 HG2 -0.26 -0.02 -0.43 -0.04 1.46 0.71 1dvtA1 LYS 70 HG3 -0.28 0.01 -0.19 -0.04 1.46 0.95 1dvtA1 LYS 70 HD2 -0.45 -0.02 -0.16 -0.04 1.69 1.01 1dvtA1 LYS 70 HD3 -0.91 0.01 -0.14 -0.04 1.68 0.59 1dvtA1 LYS 70 HE2 -2.02 -0.02 -0.14 -0.04 2.99 0.77 1dvtA1 LYS 70 HE3 -0.90 -0.01 -0.16 -0.04 2.99 1.88 1dvtA1 VAL 71 H 0.09 0.73 0.31 -0.55 8.24 8.82 1dvtA1 VAL 71 HA 0.06 0.20 0.93 -0.75 4.13 4.57 1dvtA1 VAL 71 HB 0.09 -0.04 0.16 -0.04 2.12 2.29 1dvtA1 VAL 71 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.69 1dvtA1 VAL 71 HG23 0.21 0.01 -0.15 -0.04 0.95 0.98 1dvtA1 GLU 72 H 0.05 0.90 0.35 -0.55 8.60 9.35 1dvtA1 GLU 72 HA -0.08 0.23 1.00 -0.75 4.29 4.68 1dvtA1 GLU 72 HB2 -0.06 -0.02 -0.06 -0.04 2.09 1.90 1dvtA1 GLU 72 HB3 0.13 0.01 0.18 -0.04 1.99 2.26 1dvtA1 GLU 72 HG2 -0.18 -0.05 -0.30 -0.04 2.34 1.78 1dvtA1 GLU 72 HG3 -0.58 -0.00 -0.12 -0.04 2.34 1.59 1dvtA1 ILE 73 H -0.06 0.86 0.37 -0.55 8.25 8.87 1dvtA1 ILE 73 HA -0.03 0.27 0.98 -0.75 4.18 4.64 1dvtA1 ILE 73 HB -0.12 -0.10 0.16 -0.04 1.89 1.79 1dvtA1 ILE 73 HG12 -0.07 0.04 -0.20 -0.04 1.49 1.22 1dvtA1 ILE 73 HG13 -0.06 0.01 -0.31 -0.04 1.21 0.80 1dvtA1 ILE 73 HG23 -0.11 -0.00 -0.21 -0.04 0.93 0.56 1dvtA1 ILE 73 HD13 -0.10 -0.00 -0.16 -0.04 0.88 0.57 1dvtA1 ASP 74 H 0.02 0.84 0.23 -0.55 8.40 8.94 1dvtA1 ASP 74 HA 0.08 0.08 0.61 -0.75 4.63 4.65 1dvtA1 ASP 74 HB2 0.07 0.06 0.11 -0.04 2.71 2.90 1dvtA1 ASP 74 HB3 0.05 -0.03 0.31 -0.04 2.70 2.99 1dvtA1 THR 75 H 0.06 0.40 0.24 -0.55 8.28 8.43 1dvtA1 THR 75 HA -0.02 0.07 0.35 -0.75 4.39 4.04 1dvtA1 THR 75 HB 0.30 0.03 -0.05 -0.04 4.32 4.56 1dvtA1 THR 75 HG23 -0.08 0.04 -0.07 -0.04 1.22 1.07 1dvtA1 LYS 76 H 0.14 0.22 -0.15 -0.55 8.42 8.07 1dvtA1 LYS 76 HA 0.25 0.10 0.35 -0.75 4.32 4.27 1dvtA1 LYS 76 HB2 0.09 0.22 0.17 -0.04 1.87 2.30 1dvtA1 LYS 76 HB3 0.08 -0.09 0.13 -0.04 1.79 1.87 1dvtA1 LYS 76 HG2 0.07 -0.06 -0.14 -0.04 1.46 1.29 1dvtA1 LYS 76 HG3 0.08 0.07 0.02 -0.04 1.46 1.59 1dvtA1 LYS 76 HD2 0.00 -0.00 0.04 -0.04 1.69 1.70 1dvtA1 LYS 76 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1dvtA1 LYS 76 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 1dvtA1 LYS 76 HE3 -0.01 0.09 -0.05 -0.04 2.99 2.98 1dvtA1 SER 77 H 0.08 0.11 -0.15 -0.55 8.46 7.96 1dvtA1 SER 77 HA 0.05 0.06 0.40 -0.75 4.49 4.25 1dvtA1 SER 77 HB2 0.05 0.06 0.10 -0.04 3.95 4.11 1dvtA1 SER 77 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 1dvtA1 TYR 78 H 0.09 0.20 -0.38 -0.55 8.29 7.66 1dvtA1 TYR 78 HA -0.15 0.08 0.37 -0.75 4.56 4.11 1dvtA1 TYR 78 HB2 -0.23 -0.01 0.06 -0.04 3.06 2.83 1dvtA1 TYR 78 HB3 -0.46 0.17 0.14 -0.04 2.98 2.79 1dvtA1 TYR 78 HD2 -1.15 0.06 -0.15 -0.04 7.15 5.87 1dvtA1 TYR 78 HE2 -0.80 -0.02 -0.07 -0.04 6.85 5.92 1dvtA1 TRP 79 H 0.07 0.49 -0.04 -0.55 7.97 7.95 1dvtA1 TRP 79 HA -0.12 0.00 0.46 -0.75 4.62 4.22 1dvtA1 TRP 79 HB2 0.06 0.11 0.14 -0.04 3.23 3.51 1dvtA1 TRP 79 HB3 0.04 0.02 -0.03 -0.04 3.23 3.22 1dvtA1 TRP 79 HD1 0.13 0.05 -0.13 -0.04 7.22 7.23 1dvtA1 TRP 79 HE1 0.16 -0.02 -0.17 -0.04 10.20 10.13 1dvtA1 TRP 79 HE3 0.01 0.04 -0.02 -0.04 7.59 7.58 1dvtA1 TRP 79 HZ2 0.16 -0.07 -0.66 -0.04 7.44 6.83 1dvtA1 TRP 79 HZ3 0.09 0.02 -0.04 -0.04 7.13 7.16 1dvtA1 TRP 79 HH2 0.17 -0.15 -0.01 -0.04 7.19 7.15 1dvtA1 LYS 80 H 0.14 0.54 -0.06 -0.55 8.42 8.49 1dvtA1 LYS 80 HA 0.09 0.10 0.44 -0.75 4.32 4.20 1dvtA1 LYS 80 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 1dvtA1 LYS 80 HB3 0.04 -0.06 0.02 -0.04 1.79 1.75 1dvtA1 LYS 80 HG2 0.09 0.04 0.07 -0.04 1.46 1.61 1dvtA1 LYS 80 HG3 0.09 0.20 0.01 -0.04 1.46 1.73 1dvtA1 LYS 80 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 1dvtA1 LYS 80 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 1dvtA1 LYS 80 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1dvtA1 LYS 80 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.91 1dvtA1 ALA 81 H -0.04 0.49 -0.24 -0.55 8.40 8.06 1dvtA1 ALA 81 HA -0.02 0.00 0.42 -0.75 4.34 3.99 1dvtA1 ALA 81 HB3 -0.10 0.03 0.12 -0.04 1.41 1.42 1dvtA1 LEU 82 H -0.05 0.30 -0.56 -0.55 8.37 7.52 1dvtA1 LEU 82 HA -0.04 0.12 0.74 -0.75 4.35 4.42 1dvtA1 LEU 82 HB2 0.10 0.07 0.10 -0.04 1.64 1.88 1dvtA1 LEU 82 HB3 0.06 -0.07 0.12 -0.04 1.64 1.72 1dvtA1 LEU 82 HG -0.48 0.17 -0.03 -0.04 1.64 1.26 1dvtA1 LEU 82 HD13 -0.35 -0.04 -0.04 -0.04 0.93 0.45 1dvtA1 LEU 82 HD23 -0.13 0.00 -0.03 -0.04 0.89 0.69 1dvtA1 GLY 83 H 0.04 0.47 -0.33 -0.55 8.43 8.06 1dvtA1 GLY 83 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 1dvtA1 GLY 83 HA3 0.04 0.04 0.51 -0.51 4.01 4.08 1dvtA1 ILE 84 H 0.14 0.57 -0.01 -0.55 8.25 8.40 1dvtA1 ILE 84 HA 0.07 0.14 0.89 -0.75 4.18 4.52 1dvtA1 ILE 84 HB 0.31 0.00 0.00 -0.04 1.89 2.17 1dvtA1 ILE 84 HG12 0.07 0.02 -0.12 -0.04 1.49 1.42 1dvtA1 ILE 84 HG13 0.14 0.12 -0.46 -0.04 1.21 0.97 1dvtA1 ILE 84 HG23 -0.10 -0.03 -0.26 -0.04 0.93 0.50 1dvtA1 ILE 84 HD13 0.19 -0.03 -0.06 -0.04 0.88 0.95 1dvtA1 SER 85 H 0.05 0.16 0.05 -0.55 8.46 8.18 1dvtA1 SER 85 HA 0.05 0.14 0.62 -0.75 4.49 4.55 1dvtA1 SER 85 HB2 0.03 0.06 0.02 -0.04 3.95 4.02 1dvtA1 SER 85 HB3 0.04 -0.01 0.04 -0.04 3.93 3.96 1dvtA1 PRO 86 HA -0.31 0.04 0.52 -0.51 4.44 4.18 1dvtA1 PRO 86 HB2 0.09 -0.00 0.02 -0.04 2.28 2.34 1dvtA1 PRO 86 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 1dvtA1 PRO 86 HG2 0.06 0.08 -0.07 -0.04 2.03 2.05 1dvtA1 PRO 86 HG3 0.26 0.00 0.11 -0.04 2.03 2.36 1dvtA1 PRO 86 HD2 0.06 0.03 0.23 -0.04 3.68 3.96 1dvtA1 PRO 86 HD3 0.17 0.46 0.22 -0.04 3.65 4.46 1dvtA1 PHE 87 H -0.36 0.55 0.30 -0.55 8.34 8.27 1dvtA1 PHE 87 HA -0.45 0.13 0.58 -0.75 4.62 4.12 1dvtA1 PHE 87 HB2 -1.30 -0.02 0.14 -0.04 3.15 1.93 1dvtA1 PHE 87 HB3 -0.69 -0.04 0.25 -0.04 3.06 2.53 1dvtA1 PHE 87 HD2 -0.87 -0.01 -0.04 -0.04 7.28 6.31 1dvtA1 PHE 87 HE2 -0.11 -0.02 -0.01 -0.04 7.38 7.21 1dvtA1 PHE 87 HZ -0.06 -0.02 0.00 -0.04 7.32 7.20 1dvtA1 HIS 88 H 0.06 0.09 0.07 -0.55 8.41 8.08 1dvtA1 HIS 88 HA -0.21 0.12 0.58 -0.75 4.63 4.36 1dvtA1 HIS 88 HB2 0.15 -0.04 -0.07 -0.04 3.26 3.26 1dvtA1 HIS 88 HB3 0.08 0.09 0.09 -0.04 3.20 3.42 1dvtA1 HIS 88 HD2 0.28 0.01 0.02 -0.04 6.97 7.24 1dvtA1 HIS 88 HE1 0.11 0.07 -0.48 -0.04 7.75 7.41 1dvtA1 GLU 89 H -0.14 0.15 0.20 -0.55 8.60 8.27 1dvtA1 GLU 89 HA -0.05 0.13 0.50 -0.75 4.29 4.12 1dvtA1 GLU 89 HB2 -0.38 -0.02 0.13 -0.04 2.09 1.78 1dvtA1 GLU 89 HB3 -0.12 -0.01 0.02 -0.04 1.99 1.83 1dvtA1 GLU 89 HG2 -0.18 0.04 0.07 -0.04 2.34 2.23 1dvtA1 GLU 89 HG3 -0.12 -0.00 0.04 -0.04 2.34 2.21 1dvtA1 HIS 90 H -0.17 0.26 0.07 -0.55 8.41 8.03 1dvtA1 HIS 90 HA 0.02 -0.13 0.47 -0.75 4.63 4.23 1dvtA1 HIS 90 HB2 -0.03 0.12 0.07 -0.04 3.26 3.39 1dvtA1 HIS 90 HB3 -0.00 0.13 0.01 -0.04 3.20 3.30 1dvtA1 HIS 90 HD2 -0.03 -0.05 -0.65 -0.04 6.97 6.20 1dvtA1 HIS 90 HE1 -0.05 0.03 -0.10 -0.04 7.75 7.59 1dvtA1 ALA 91 H 0.01 0.60 0.36 -0.55 8.40 8.82 1dvtA1 ALA 91 HA -0.29 0.17 0.95 -0.75 4.34 4.42 1dvtA1 ALA 91 HB3 -0.71 0.01 0.03 -0.04 1.41 0.70 1dvtA1 GLU 92 H 0.07 0.22 0.16 -0.55 8.60 8.51 1dvtA1 GLU 92 HA -0.03 0.36 1.13 -0.75 4.29 5.00 1dvtA1 GLU 92 HB2 0.10 -0.02 0.04 -0.04 2.09 2.17 1dvtA1 GLU 92 HB3 -0.01 0.01 -0.14 -0.04 1.99 1.81 1dvtA1 GLU 92 HG2 -0.18 0.04 -0.13 -0.04 2.34 2.03 1dvtA1 GLU 92 HG3 0.04 -0.08 -0.32 -0.04 2.34 1.94 1dvtA1 VAL 93 H 0.02 0.60 0.27 -0.55 8.24 8.58 1dvtA1 VAL 93 HA 0.10 0.15 0.88 -0.75 4.13 4.50 1dvtA1 VAL 93 HB 0.09 -0.05 0.14 -0.04 2.12 2.25 1dvtA1 VAL 93 HG13 0.04 0.01 -0.15 -0.04 0.97 0.82 1dvtA1 VAL 93 HG23 0.02 0.01 -0.24 -0.04 0.95 0.69 1dvtA1 VAL 94 H 0.15 0.23 0.12 -0.55 8.24 8.19 1dvtA1 VAL 94 HA 0.15 0.39 1.17 -0.75 4.13 5.08 1dvtA1 VAL 94 HB 0.14 -0.02 0.09 -0.04 2.12 2.29 1dvtA1 VAL 94 HG13 0.26 0.01 -0.16 -0.04 0.97 1.04 1dvtA1 VAL 94 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.69 1dvtA1 PHE 95 H -0.02 0.63 0.34 -0.55 8.34 8.74 1dvtA1 PHE 95 HA 0.07 0.10 0.74 -0.75 4.62 4.78 1dvtA1 PHE 95 HB2 0.04 0.06 0.03 -0.04 3.15 3.25 1dvtA1 PHE 95 HB3 0.05 0.04 -0.25 -0.04 3.06 2.86 1dvtA1 PHE 95 HD2 -0.07 0.06 -0.36 -0.04 7.28 6.86 1dvtA1 PHE 95 HE2 -0.44 -0.01 -0.17 -0.04 7.38 6.72 1dvtA1 PHE 95 HZ -0.13 0.00 -0.15 -0.04 7.32 7.00 1dvtA1 THR 96 H 0.16 0.15 0.19 -0.55 8.28 8.23 1dvtA1 THR 96 HA -0.05 0.21 0.86 -0.75 4.39 4.66 1dvtA1 THR 96 HB 0.07 -0.03 0.12 -0.04 4.32 4.44 1dvtA1 THR 96 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 1dvtA1 ALA 97 H -0.07 0.80 0.42 -0.55 8.40 9.00 1dvtA1 ALA 97 HA 0.04 0.14 1.02 -0.75 4.34 4.79 1dvtA1 ALA 97 HB3 -0.56 0.04 -0.08 -0.04 1.41 0.77 1dvtA1 ASN 98 H 0.28 0.17 0.11 -0.55 8.53 8.54 1dvtA1 ASN 98 HA 0.10 0.32 0.34 -0.75 4.76 4.76 1dvtA1 ASN 98 HB2 -0.13 0.09 -0.26 -0.04 2.88 2.54 1dvtA1 ASN 98 HB3 -0.02 -0.05 -0.07 -0.04 2.79 2.61 1dvtA1 ASN 98 HD21 -1.68 -0.03 -0.19 -0.04 7.03 5.09 1dvtA1 ASN 98 HD22 -0.67 0.15 -0.69 -0.04 7.74 6.49 1dvtA1 ASP 99 H 0.06 0.06 -0.51 -0.55 8.40 7.46 1dvtA1 ASP 99 HA 0.00 0.08 0.35 -0.75 4.63 4.31 1dvtA1 ASP 99 HB2 0.02 0.02 -0.00 -0.04 2.71 2.71 1dvtA1 ASP 99 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.65 1dvtA1 SER 100 H 0.05 0.08 -0.43 -0.55 8.46 7.61 1dvtA1 SER 100 HA 0.02 0.20 0.84 -0.75 4.49 4.80 1dvtA1 SER 100 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 1dvtA1 SER 100 HB3 0.03 -0.03 -0.09 -0.04 3.93 3.79 1dvtA1 GLY 101 H 0.02 0.40 -0.28 -0.55 8.43 8.02 1dvtA1 GLY 101 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1dvtA1 GLY 101 HA3 0.02 0.19 0.80 -0.51 4.01 4.51 1dvtA1 PRO 102 HA 0.08 0.04 0.57 -0.51 4.44 4.61 1dvtA1 PRO 102 HB2 0.07 0.03 0.01 -0.04 2.28 2.35 1dvtA1 PRO 102 HB3 0.06 0.07 0.13 -0.04 2.02 2.24 1dvtA1 PRO 102 HG2 0.03 0.01 0.14 -0.04 2.03 2.17 1dvtA1 PRO 102 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 1dvtA1 PRO 102 HD2 0.02 0.10 0.24 -0.04 3.68 3.99 1dvtA1 PRO 102 HD3 0.03 0.12 0.18 -0.04 3.65 3.94 1dvtA1 ARG 103 H 0.17 0.20 0.29 -0.55 8.46 8.57 1dvtA1 ARG 103 HA -0.05 0.17 0.90 -0.75 4.34 4.61 1dvtA1 ARG 103 HB2 -0.25 -0.12 0.02 -0.04 1.90 1.51 1dvtA1 ARG 103 HB3 -0.43 0.06 0.07 -0.04 1.80 1.46 1dvtA1 ARG 103 HG2 0.01 0.10 -0.54 -0.04 1.67 1.21 1dvtA1 ARG 103 HG3 -0.02 -0.10 -0.13 -0.04 1.67 1.38 1dvtA1 ARG 103 HD2 -0.11 -0.03 -0.22 -0.04 3.22 2.82 1dvtA1 ARG 103 HD3 -0.05 0.06 -0.00 -0.04 3.22 3.19 1dvtA1 ARG 104 H -0.18 0.64 0.35 -0.55 8.46 8.72 1dvtA1 ARG 104 HA 0.07 0.22 1.01 -0.75 4.34 4.88 1dvtA1 ARG 104 HB2 -0.06 -0.14 0.12 -0.04 1.90 1.78 1dvtA1 ARG 104 HB3 -0.01 0.11 0.02 -0.04 1.80 1.88 1dvtA1 ARG 104 HG2 -0.01 -0.07 -0.15 -0.04 1.67 1.39 1dvtA1 ARG 104 HG3 0.00 0.02 -0.09 -0.04 1.67 1.56 1dvtA1 ARG 104 HD2 0.05 0.06 -0.17 -0.04 3.22 3.12 1dvtA1 ARG 104 HD3 0.08 0.17 -0.37 -0.04 3.22 3.06 1dvtA1 TYR 105 H 0.22 0.96 0.33 -0.55 8.29 9.25 1dvtA1 TYR 105 HA -0.02 0.25 1.19 -0.75 4.56 5.22 1dvtA1 TYR 105 HB2 0.05 0.01 0.17 -0.04 3.06 3.25 1dvtA1 TYR 105 HB3 -0.12 -0.03 -0.07 -0.04 2.98 2.72 1dvtA1 TYR 105 HD2 0.15 0.13 -0.06 -0.04 7.15 7.33 1dvtA1 TYR 105 HE2 0.16 0.03 -0.02 -0.04 6.85 6.97 1dvtA1 THR 106 H -0.01 0.58 0.32 -0.55 8.28 8.63 1dvtA1 THR 106 HA -0.04 0.21 0.97 -0.75 4.39 4.78 1dvtA1 THR 106 HB -0.03 -0.05 0.19 -0.04 4.32 4.38 1dvtA1 THR 106 HG23 -0.04 -0.02 -0.24 -0.04 1.22 0.88 1dvtA1 ILE 107 H -0.06 0.85 0.35 -0.55 8.25 8.83 1dvtA1 ILE 107 HA -0.08 0.20 1.01 -0.75 4.18 4.56 1dvtA1 ILE 107 HB -0.07 -0.03 0.19 -0.04 1.89 1.94 1dvtA1 ILE 107 HG12 -0.11 0.01 -0.19 -0.04 1.49 1.15 1dvtA1 ILE 107 HG13 -0.12 -0.02 -0.10 -0.04 1.21 0.93 1dvtA1 ILE 107 HG23 -0.06 -0.00 -0.14 -0.04 0.93 0.69 1dvtA1 ILE 107 HD13 -0.43 0.01 -0.14 -0.04 0.88 0.28 1dvtA1 ALA 108 H -0.04 0.69 0.36 -0.55 8.40 8.86 1dvtA1 ALA 108 HA -0.05 0.30 1.15 -0.75 4.34 5.00 1dvtA1 ALA 108 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 1dvtA1 ALA 109 H -0.04 0.68 0.48 -0.55 8.40 8.98 1dvtA1 ALA 109 HA 0.03 0.34 1.14 -0.75 4.34 5.10 1dvtA1 ALA 109 HB3 -0.05 -0.02 0.01 -0.04 1.41 1.31 1dvtA1 LEU 110 H 0.08 0.67 0.38 -0.55 8.37 8.96 1dvtA1 LEU 110 HA 0.05 0.14 0.95 -0.75 4.35 4.73 1dvtA1 LEU 110 HB2 0.04 0.02 -0.05 -0.04 1.64 1.61 1dvtA1 LEU 110 HB3 0.07 -0.06 0.16 -0.04 1.64 1.77 1dvtA1 LEU 110 HG 0.10 -0.01 -0.25 -0.04 1.64 1.43 1dvtA1 LEU 110 HD13 0.06 0.02 -0.15 -0.04 0.93 0.82 1dvtA1 LEU 110 HD23 0.05 0.00 -0.09 -0.04 0.89 0.82 1dvtA1 LEU 111 H 0.11 0.71 0.36 -0.55 8.37 9.01 1dvtA1 LEU 111 HA 0.29 0.24 1.21 -0.75 4.35 5.34 1dvtA1 LEU 111 HB2 0.23 -0.05 0.11 -0.04 1.64 1.89 1dvtA1 LEU 111 HB3 0.55 0.06 0.02 -0.04 1.64 2.23 1dvtA1 LEU 111 HG -0.05 0.06 -0.09 -0.04 1.64 1.53 1dvtA1 LEU 111 HD13 -0.33 -0.01 -0.10 -0.04 0.93 0.45 1dvtA1 LEU 111 HD23 0.02 0.00 -0.18 -0.04 0.89 0.69 1dvtA1 SER 112 H 0.33 0.74 0.48 -0.55 8.46 9.47 1dvtA1 SER 112 HA 0.11 0.08 0.72 -0.75 4.49 4.64 1dvtA1 SER 112 HB2 0.09 0.05 0.05 -0.04 3.95 4.11 1dvtA1 SER 112 HB3 0.00 -0.03 0.08 -0.04 3.93 3.95 1dvtA1 PRO 113 HA -1.14 0.08 0.46 -0.51 4.44 3.33 1dvtA1 PRO 113 HB2 -0.02 0.02 0.07 -0.04 2.28 2.30 1dvtA1 PRO 113 HB3 -0.37 0.11 -0.03 -0.04 2.02 1.69 1dvtA1 PRO 113 HG2 -0.39 0.10 0.04 -0.04 2.03 1.73 1dvtA1 PRO 113 HG3 -1.49 0.06 0.01 -0.04 2.03 0.57 1dvtA1 PRO 113 HD2 -0.26 0.12 0.19 -0.04 3.68 3.69 1dvtA1 PRO 113 HD3 -0.69 0.10 0.18 -0.04 3.65 3.19 1dvtA1 TYR 114 H 0.10 0.11 -0.15 -0.55 8.29 7.81 1dvtA1 TYR 114 HA 0.04 0.13 1.02 -0.75 4.56 5.00 1dvtA1 TYR 114 HB2 -0.11 -0.00 0.05 -0.04 3.06 2.96 1dvtA1 TYR 114 HB3 -0.19 0.03 0.19 -0.04 2.98 2.96 1dvtA1 TYR 114 HD2 -0.25 -0.07 -0.07 -0.04 7.15 6.72 1dvtA1 TYR 114 HE2 -0.00 0.05 -0.03 -0.04 6.85 6.83 1dvtA1 SER 115 H 0.15 0.34 -0.25 -0.55 8.46 8.16 1dvtA1 SER 115 HA 0.12 0.13 0.64 -0.75 4.49 4.63 1dvtA1 SER 115 HB2 0.04 0.13 -0.20 -0.04 3.95 3.87 1dvtA1 SER 115 HB3 0.06 -0.09 -0.11 -0.04 3.93 3.74 1dvtA1 TYR 116 H -0.23 0.35 0.25 -0.55 8.29 8.11 1dvtA1 TYR 116 HA 0.06 0.33 0.70 -0.75 4.56 4.90 1dvtA1 TYR 116 HB2 0.02 0.03 0.12 -0.04 3.06 3.19 1dvtA1 TYR 116 HB3 0.04 0.03 0.01 -0.04 2.98 3.01 1dvtA1 TYR 116 HD2 -0.27 0.01 -0.31 -0.04 7.15 6.55 1dvtA1 TYR 116 HE2 -0.40 0.04 -0.02 -0.04 6.85 6.43 1dvtA1 SER 117 H 0.18 0.48 0.40 -0.55 8.46 8.97 1dvtA1 SER 117 HA 0.04 0.18 0.91 -0.75 4.49 4.85 1dvtA1 SER 117 HB2 0.06 -0.06 0.07 -0.04 3.95 3.98 1dvtA1 SER 117 HB3 0.03 0.05 0.06 -0.04 3.93 4.03 1dvtA1 THR 118 H 0.07 0.30 0.25 -0.55 8.28 8.35 1dvtA1 THR 118 HA 0.05 0.37 1.12 -0.75 4.39 5.18 1dvtA1 THR 118 HB 0.12 -0.06 -0.08 -0.04 4.32 4.25 1dvtA1 THR 118 HG23 0.10 -0.01 -0.01 -0.04 1.22 1.25 1dvtA1 THR 119 H 0.00 0.58 0.38 -0.55 8.28 8.70 1dvtA1 THR 119 HA 0.00 0.16 0.81 -0.75 4.39 4.61 1dvtA1 THR 119 HB 0.01 -0.00 -0.12 -0.04 4.32 4.17 1dvtA1 THR 119 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.01 1dvtA1 ALA 120 H -0.02 0.24 0.23 -0.55 8.40 8.31 1dvtA1 ALA 120 HA -0.05 0.39 1.14 -0.75 4.34 5.07 1dvtA1 ALA 120 HB3 -0.07 -0.00 -0.01 -0.04 1.41 1.29 1dvtA1 VAL 121 H -0.03 0.61 0.32 -0.55 8.24 8.58 1dvtA1 VAL 121 HA -0.03 0.15 0.89 -0.75 4.13 4.39 1dvtA1 VAL 121 HB -0.03 -0.04 0.16 -0.04 2.12 2.17 1dvtA1 VAL 121 HG13 -0.03 0.00 -0.15 -0.04 0.97 0.75 1dvtA1 VAL 121 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75 1dvtA1 VAL 122 H -0.05 0.20 0.12 -0.55 8.24 7.96 1dvtA1 VAL 122 HA -0.24 0.38 1.11 -0.75 4.13 4.63 1dvtA1 VAL 122 HB -0.08 -0.02 0.11 -0.04 2.12 2.09 1dvtA1 VAL 122 HG13 -0.38 0.01 -0.11 -0.04 0.97 0.45 1dvtA1 VAL 122 HG23 -0.00 -0.01 -0.15 -0.04 0.95 0.75 1dvtA1 THR 123 H -0.19 0.67 0.38 -0.55 8.28 8.60 1dvtA1 THR 123 HA -0.06 0.18 0.94 -0.75 4.39 4.69 1dvtA1 THR 123 HB -0.06 -0.01 0.05 -0.04 4.32 4.26 1dvtA1 THR 123 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.16 1dvtA1 ASN 124 H -0.04 0.18 0.07 -0.55 8.53 8.20 1dvtA1 ASN 124 HA -0.04 0.26 0.60 -0.75 4.76 4.82 1dvtA1 ASN 124 HB2 -0.02 -0.02 0.11 -0.04 2.88 2.91 1dvtA1 ASN 124 HB3 -0.01 0.06 0.08 -0.04 2.79 2.87 1dvtA1 ASN 124 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.96 1dvtA1 ASN 124 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70