============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 3 0.840 7.872 -2.336 -16.306 -99.200 -91.000 TYR 27 0.840 9.731 14.434 -5.227 -99.200 -91.000 PHE 30 1.000 20.140 15.799 -2.674 -99.200 -91.000 PHE 35 1.000 14.955 29.650 -2.527 -99.200 -91.000 HIS 43 0.900 11.346 32.360 -0.812 -99.200 -91.000 TYR 60 0.840 8.155 23.219 26.220 -99.200 -91.000 HIS 64 0.900 16.114 20.452 15.179 -99.200 -91.000 HIS 74 0.900 3.778 19.819 29.629 -99.200 -91.000 TYR 77 0.840 -1.031 21.698 26.285 -99.200 -91.000 TYR 92 0.840 -10.299 18.418 33.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvaM1 ILE 42 HA 0.04 0.04 0.20 -0.75 4.18 3.71 1dvaM1 ILE 42 HB 0.03 -0.07 0.06 -0.04 1.89 1.87 1dvaM1 ILE 42 HG12 0.02 0.05 0.02 -0.04 1.49 1.54 1dvaM1 ILE 42 HG13 0.02 -0.01 0.06 -0.04 1.21 1.24 1dvaM1 ILE 42 HG23 0.02 0.02 -0.09 -0.04 0.93 0.83 1dvaM1 ILE 42 HD13 0.02 0.00 0.03 -0.04 0.88 0.89 1dvaM1 SER 43 H 0.05 0.19 0.12 -0.55 8.46 8.28 1dvaM1 SER 43 HA 0.03 0.12 0.53 -0.75 4.49 4.42 1dvaM1 SER 43 HB2 0.05 0.00 0.09 -0.04 3.95 4.05 1dvaM1 SER 43 HB3 0.03 0.02 0.08 -0.04 3.93 4.02 1dvaM1 TYR 44 H 0.16 0.15 -0.13 -0.55 8.29 7.92 1dvaM1 TYR 44 HA 0.01 0.15 0.61 -0.75 4.56 4.57 1dvaM1 TYR 44 HB2 0.00 0.00 0.07 -0.04 3.06 3.09 1dvaM1 TYR 44 HB3 0.00 -0.01 0.11 -0.04 2.98 3.04 1dvaM1 TYR 44 HD2 0.00 -0.01 -0.14 -0.04 7.15 6.96 1dvaM1 TYR 44 HE2 0.00 0.00 -0.06 -0.04 6.85 6.76 1dvaM1 SER 45 H 0.20 0.13 -0.07 -0.55 8.46 8.17 1dvaM1 SER 45 HA 0.07 0.04 0.30 -0.75 4.49 4.15 1dvaM1 SER 45 HB2 0.05 0.03 0.06 -0.04 3.95 4.05 1dvaM1 SER 45 HB3 0.12 -0.04 0.08 -0.04 3.93 4.06 1dvaM1 ASP 46 H 0.01 -0.15 -1.35 -0.55 8.40 6.35 1dvaM1 ASP 46 HA -0.00 -0.05 0.37 -0.75 4.63 4.20 1dvaM1 ASP 46 HB2 0.01 0.13 0.23 -0.04 2.71 3.04 1dvaM1 ASP 46 HB3 -0.02 0.12 0.20 -0.04 2.70 2.95 1dvaM1 GLY 47 H -0.07 0.15 0.07 -0.55 8.43 8.04 1dvaM1 GLY 47 HA2 -0.08 -0.01 0.35 -0.51 4.01 3.75 1dvaM1 GLY 47 HA3 -0.06 0.17 0.55 -0.51 4.01 4.16 1dvaM1 ASP 48 H -0.03 0.16 0.13 -0.55 8.40 8.11 1dvaM1 ASP 48 HA -0.00 0.14 0.85 -0.75 4.63 4.87 1dvaM1 ASP 48 HB2 -0.02 0.04 0.09 -0.04 2.71 2.79 1dvaM1 ASP 48 HB3 -0.02 0.03 0.22 -0.04 2.70 2.88 1dvaM1 GLN 49 H 0.03 0.30 0.19 -0.55 8.47 8.44 1dvaM1 GLN 49 HA 0.02 0.15 0.39 -0.75 4.36 4.16 1dvaM1 GLN 49 HB2 0.09 0.09 0.12 -0.04 2.15 2.41 1dvaM1 GLN 49 HB3 0.20 -0.03 -0.16 -0.04 2.02 1.99 1dvaM1 GLN 49 HG2 0.09 -0.02 -0.18 -0.04 2.40 2.25 1dvaM1 GLN 49 HG3 0.06 0.00 -0.04 -0.04 2.39 2.38 1dvaM1 GLN 49 HE21 0.00 0.55 0.04 -0.04 6.97 7.52 1dvaM1 GLN 49 HE22 0.02 -0.08 -0.07 -0.04 7.69 7.52 1dvaM1 CYS 50 H -0.00 0.07 -0.24 -0.55 8.50 7.78 1dvaM1 CYS 50 HA -0.19 0.12 0.38 -0.75 4.58 4.14 1dvaM1 CYS 50 HB2 -0.01 -0.03 0.01 -0.04 2.97 2.89 1dvaM1 CYS 50 HB3 -0.04 0.07 0.03 -0.04 2.97 3.00 1dvaM1 ALA 51 H -0.05 0.26 -0.65 -0.55 8.40 7.41 1dvaM1 ALA 51 HA -0.05 0.07 0.44 -0.75 4.34 4.05 1dvaM1 ALA 51 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1dvaM1 SER 52 H -0.09 0.24 -0.17 -0.55 8.46 7.89 1dvaM1 SER 52 HA -0.06 0.11 0.48 -0.75 4.49 4.27 1dvaM1 SER 52 HB2 -0.05 0.00 0.10 -0.04 3.95 3.96 1dvaM1 SER 52 HB3 -0.05 -0.02 0.07 -0.04 3.93 3.89 1dvaM1 SER 53 H -0.11 0.23 -0.97 -0.55 8.46 7.06 1dvaM1 SER 53 HA -0.12 0.02 0.22 -0.75 4.49 3.86 1dvaM1 SER 53 HB2 -0.06 0.06 -0.08 -0.04 3.95 3.82 1dvaM1 SER 53 HB3 -0.06 -0.01 0.13 -0.04 3.93 3.95 1dvaM1 PRO 54 HA -0.10 0.11 0.24 -0.51 4.44 4.18 1dvaM1 PRO 54 HB2 -0.19 -0.01 -0.15 -0.04 2.28 1.89 1dvaM1 PRO 54 HB3 -0.20 0.02 -0.03 -0.04 2.02 1.77 1dvaM1 PRO 54 HG2 -1.01 -0.02 -0.14 -0.04 2.03 0.82 1dvaM1 PRO 54 HG3 -1.60 0.05 -0.11 -0.04 2.03 0.33 1dvaM1 PRO 54 HD2 -0.33 0.07 -0.09 -0.04 3.68 3.29 1dvaM1 PRO 54 HD3 -0.30 0.01 -0.44 -0.04 3.65 2.89 1dvaM1 CYS 55 H -0.14 0.01 -0.60 -0.55 8.50 7.22 1dvaM1 CYS 55 HA -0.03 -0.03 0.39 -0.75 4.58 4.16 1dvaM1 CYS 55 HB2 -0.04 0.04 -0.08 -0.04 2.97 2.84 1dvaM1 CYS 55 HB3 -0.01 0.01 -0.24 -0.04 2.97 2.69 1dvaM1 GLN 56 H -0.07 0.23 0.01 -0.55 8.47 8.10 1dvaM1 GLN 56 HA -0.10 0.16 0.61 -0.75 4.36 4.27 1dvaM1 GLN 56 HB2 -0.11 0.34 0.02 -0.04 2.15 2.36 1dvaM1 GLN 56 HB3 -0.18 -0.13 0.10 -0.04 2.02 1.77 1dvaM1 GLN 56 HG2 -0.07 -0.08 0.05 -0.04 2.40 2.25 1dvaM1 GLN 56 HG3 -0.06 0.09 -0.10 -0.04 2.39 2.27 1dvaM1 GLN 56 HE21 -0.01 -0.12 0.05 -0.04 6.97 6.85 1dvaM1 GLN 56 HE22 -0.03 0.15 0.04 -0.04 7.69 7.80 1dvaM1 ASN 57 H -0.23 0.14 0.10 -0.55 8.53 7.99 1dvaM1 ASN 57 HA -0.33 -0.01 0.30 -0.75 4.76 3.97 1dvaM1 ASN 57 HB2 -1.04 0.09 -0.16 -0.04 2.88 1.73 1dvaM1 ASN 57 HB3 -1.80 -0.05 0.15 -0.04 2.79 1.04 1dvaM1 ASN 57 HD21 -0.38 -0.09 -0.02 -0.04 7.03 6.50 1dvaM1 ASN 57 HD22 -0.52 0.28 -0.10 -0.04 7.74 7.36 1dvaM1 GLY 58 H -0.12 0.02 -0.77 -0.55 8.43 7.01 1dvaM1 GLY 58 HA2 -0.04 0.02 0.20 -0.51 4.01 3.68 1dvaM1 GLY 58 HA3 -0.03 -0.01 0.39 -0.51 4.01 3.85 1dvaM1 GLY 59 H -0.04 0.24 -0.17 -0.55 8.43 7.90 1dvaM1 GLY 59 HA2 0.05 0.10 0.78 -0.51 4.01 4.42 1dvaM1 GLY 59 HA3 0.03 0.03 0.22 -0.51 4.01 3.77 1dvaM1 SER 60 H 0.14 0.38 0.26 -0.55 8.46 8.70 1dvaM1 SER 60 HA 0.06 0.11 0.69 -0.75 4.49 4.60 1dvaM1 SER 60 HB2 0.07 0.04 0.12 -0.04 3.95 4.14 1dvaM1 SER 60 HB3 0.19 -0.07 0.05 -0.04 3.93 4.06 1dvaM1 CYS 61 H 0.07 0.18 0.19 -0.55 8.50 8.39 1dvaM1 CYS 61 HA 0.13 0.33 0.99 -0.75 4.58 5.27 1dvaM1 CYS 61 HB2 -0.02 0.04 -0.03 -0.04 2.97 2.91 1dvaM1 CYS 61 HB3 0.00 -0.01 0.15 -0.04 2.97 3.07 1dvaM1 LYS 62 H 0.21 0.73 0.27 -0.55 8.42 9.07 1dvaM1 LYS 62 HA 0.12 0.11 0.87 -0.75 4.32 4.67 1dvaM1 LYS 62 HB2 0.62 0.02 0.03 -0.04 1.87 2.51 1dvaM1 LYS 62 HB3 0.25 -0.06 0.15 -0.04 1.79 2.08 1dvaM1 LYS 62 HG2 0.20 -0.02 -0.01 -0.04 1.46 1.59 1dvaM1 LYS 62 HG3 0.11 0.09 0.02 -0.04 1.46 1.64 1dvaM1 LYS 62 HD2 0.05 0.03 0.02 -0.04 1.69 1.75 1dvaM1 LYS 62 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.57 1dvaM1 LYS 62 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 1dvaM1 LYS 62 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1dvaM1 ASP 63 H 0.07 0.17 0.12 -0.55 8.40 8.21 1dvaM1 ASP 63 HA 0.09 -0.03 0.52 -0.75 4.63 4.47 1dvaM1 ASP 63 HB2 0.03 -0.05 0.14 -0.04 2.71 2.80 1dvaM1 ASP 63 HB3 0.04 0.03 0.14 -0.04 2.70 2.87 1dvaM1 GLN 64 H 0.08 0.36 0.38 -0.55 8.47 8.74 1dvaM1 GLN 64 HA 0.04 0.12 0.64 -0.75 4.36 4.40 1dvaM1 GLN 64 HB2 0.03 0.02 -0.36 -0.04 2.15 1.80 1dvaM1 GLN 64 HB3 0.02 -0.12 0.03 -0.04 2.02 1.90 1dvaM1 GLN 64 HG2 0.06 0.36 -0.38 -0.04 2.40 2.40 1dvaM1 GLN 64 HG3 0.05 -0.00 -0.28 -0.04 2.39 2.12 1dvaM1 GLN 64 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.92 1dvaM1 GLN 64 HE22 0.08 0.02 -0.06 -0.04 7.69 7.68 1dvaM1 LEU 65 H 0.01 0.13 0.07 -0.55 8.37 8.05 1dvaM1 LEU 65 HA 0.01 0.07 0.53 -0.75 4.35 4.21 1dvaM1 LEU 65 HB2 0.01 -0.03 0.16 -0.04 1.64 1.73 1dvaM1 LEU 65 HB3 0.00 0.05 0.03 -0.04 1.64 1.69 1dvaM1 LEU 65 HG 0.01 -0.03 -0.00 -0.04 1.64 1.59 1dvaM1 LEU 65 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.87 1dvaM1 LEU 65 HD23 0.01 0.00 -0.05 -0.04 0.89 0.82 1dvaM1 GLN 66 H 0.01 0.23 0.27 -0.55 8.47 8.43 1dvaM1 GLN 66 HA 0.01 0.07 0.36 -0.75 4.36 4.05 1dvaM1 GLN 66 HB2 -0.00 0.10 -0.18 -0.04 2.15 2.03 1dvaM1 GLN 66 HB3 0.00 -0.02 0.23 -0.04 2.02 2.19 1dvaM1 GLN 66 HG2 0.01 0.09 0.06 -0.04 2.40 2.52 1dvaM1 GLN 66 HG3 0.01 -0.06 -0.08 -0.04 2.39 2.22 1dvaM1 GLN 66 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 1dvaM1 GLN 66 HE22 0.01 0.02 0.04 -0.04 7.69 7.71 1dvaM1 SER 67 H 0.03 0.30 -0.52 -0.55 8.46 7.72 1dvaM1 SER 67 HA -0.02 0.05 0.29 -0.75 4.49 4.06 1dvaM1 SER 67 HB2 -0.15 -0.04 0.16 -0.04 3.95 3.88 1dvaM1 SER 67 HB3 -0.05 0.22 -0.37 -0.04 3.93 3.69 1dvaM1 TYR 68 H -0.44 0.32 0.15 -0.55 8.29 7.77 1dvaM1 TYR 68 HA -0.00 0.18 0.60 -0.75 4.56 4.58 1dvaM1 TYR 68 HB2 0.00 -0.00 -0.10 -0.04 3.06 2.92 1dvaM1 TYR 68 HB3 -0.00 -0.06 -0.33 -0.04 2.98 2.54 1dvaM1 TYR 68 HD2 -0.02 -0.01 -0.43 -0.04 7.15 6.65 1dvaM1 TYR 68 HE2 -0.02 0.05 -0.16 -0.04 6.85 6.67 1dvaM1 ILE 69 H 0.17 0.46 0.22 -0.55 8.25 8.55 1dvaM1 ILE 69 HA -0.10 0.20 0.98 -0.75 4.18 4.51 1dvaM1 ILE 69 HB -0.05 -0.03 0.06 -0.04 1.89 1.83 1dvaM1 ILE 69 HG12 -0.13 0.05 -0.04 -0.04 1.49 1.33 1dvaM1 ILE 69 HG13 -0.06 -0.09 -0.45 -0.04 1.21 0.57 1dvaM1 ILE 69 HG23 -0.50 0.01 -0.16 -0.04 0.93 0.23 1dvaM1 ILE 69 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.74 1dvaM1 CYS 70 H -0.10 0.25 0.18 -0.55 8.50 8.27 1dvaM1 CYS 70 HA 0.04 0.31 0.95 -0.75 4.58 5.13 1dvaM1 CYS 70 HB2 0.01 0.25 0.18 -0.04 2.97 3.36 1dvaM1 CYS 70 HB3 0.01 -0.03 -0.19 -0.04 2.97 2.71 1dvaM1 PHE 71 H 0.22 0.99 0.34 -0.55 8.34 9.33 1dvaM1 PHE 71 HA 0.03 0.10 0.82 -0.75 4.62 4.81 1dvaM1 PHE 71 HB2 0.02 -0.11 0.21 -0.04 3.15 3.23 1dvaM1 PHE 71 HB3 0.02 0.06 0.08 -0.04 3.06 3.18 1dvaM1 PHE 71 HD2 0.02 0.05 -0.09 -0.04 7.28 7.23 1dvaM1 PHE 71 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 1dvaM1 PHE 71 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 1dvaM1 CYS 72 H 0.09 0.15 0.12 -0.55 8.50 8.31 1dvaM1 CYS 72 HA 0.09 0.17 0.83 -0.75 4.58 4.92 1dvaM1 CYS 72 HB2 0.09 0.17 -0.08 -0.04 2.97 3.10 1dvaM1 CYS 72 HB3 0.13 -0.07 -0.02 -0.04 2.97 2.97 1dvaM1 LEU 73 H 0.19 0.14 0.09 -0.55 8.37 8.24 1dvaM1 LEU 73 HA 0.09 0.15 0.65 -0.75 4.35 4.49 1dvaM1 LEU 73 HB2 0.34 -0.06 0.02 -0.04 1.64 1.90 1dvaM1 LEU 73 HB3 0.11 -0.04 0.13 -0.04 1.64 1.80 1dvaM1 LEU 73 HG 0.12 -0.01 -0.08 -0.04 1.64 1.63 1dvaM1 LEU 73 HD13 0.21 0.01 0.08 -0.04 0.93 1.18 1dvaM1 LEU 73 HD23 0.07 0.02 0.03 -0.04 0.89 0.96 1dvaM1 PRO 74 HA 0.01 0.13 0.40 -0.51 4.44 4.47 1dvaM1 PRO 74 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 1dvaM1 PRO 74 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 1dvaM1 PRO 74 HG2 -0.02 -0.07 0.15 -0.04 2.03 2.05 1dvaM1 PRO 74 HG3 0.00 0.07 0.12 -0.04 2.03 2.18 1dvaM1 PRO 74 HD2 0.04 0.10 0.26 -0.04 3.68 4.05 1dvaM1 PRO 74 HD3 0.03 0.18 0.23 -0.04 3.65 4.05 1dvaM1 ALA 75 H -0.10 0.09 -0.12 -0.55 8.40 7.74 1dvaM1 ALA 75 HA -0.23 0.06 0.38 -0.75 4.34 3.80 1dvaM1 ALA 75 HB3 -0.43 0.00 0.09 -0.04 1.41 1.02 1dvaM1 PHE 76 H -0.01 0.56 -0.71 -0.55 8.34 7.64 1dvaM1 PHE 76 HA -0.06 0.11 1.19 -0.75 4.62 5.12 1dvaM1 PHE 76 HB2 -0.05 -0.15 0.02 -0.04 3.15 2.93 1dvaM1 PHE 76 HB3 -0.07 0.10 0.14 -0.04 3.06 3.19 1dvaM1 PHE 76 HD2 -0.20 0.21 0.00 -0.04 7.28 7.26 1dvaM1 PHE 76 HE2 -0.85 -0.04 -0.06 -0.04 7.38 6.39 1dvaM1 PHE 76 HZ -0.13 -0.05 -0.02 -0.04 7.32 7.07 1dvaM1 GLU 77 H 0.19 0.51 0.20 -0.55 8.60 8.96 1dvaM1 GLU 77 HA 0.06 0.17 0.62 -0.75 4.29 4.38 1dvaM1 GLU 77 HB2 0.04 -0.07 0.06 -0.04 2.09 2.09 1dvaM1 GLU 77 HB3 0.05 0.15 -0.20 -0.04 1.99 1.95 1dvaM1 GLU 77 HG2 0.08 -0.01 -0.37 -0.04 2.34 2.01 1dvaM1 GLU 77 HG3 0.07 -0.05 -0.32 -0.04 2.34 2.00 1dvaM1 GLY 78 H 0.02 0.22 0.09 -0.55 8.43 8.22 1dvaM1 GLY 78 HA2 0.02 0.09 0.33 -0.51 4.01 3.94 1dvaM1 GLY 78 HA3 0.03 0.07 0.83 -0.51 4.01 4.42 1dvaM1 ARG 79 H 0.00 0.21 0.15 -0.55 8.46 8.26 1dvaM1 ARG 79 HA -0.04 0.10 0.45 -0.75 4.34 4.09 1dvaM1 ARG 79 HB2 -0.02 -0.01 0.18 -0.04 1.90 2.01 1dvaM1 ARG 79 HB3 0.01 0.03 0.02 -0.04 1.80 1.82 1dvaM1 ARG 79 HG2 -0.10 0.02 0.13 -0.04 1.67 1.68 1dvaM1 ARG 79 HG3 -0.07 0.01 0.07 -0.04 1.67 1.64 1dvaM1 ARG 79 HD2 -0.17 0.01 -0.06 -0.04 3.22 2.97 1dvaM1 ARG 79 HD3 -0.17 0.02 0.02 -0.04 3.22 3.05 1dvaM1 ASN 80 H 0.02 -0.04 -0.32 -0.55 8.53 7.65 1dvaM1 ASN 80 HA 0.06 0.23 0.64 -0.75 4.76 4.93 1dvaM1 ASN 80 HB2 0.02 -0.09 0.10 -0.04 2.88 2.87 1dvaM1 ASN 80 HB3 0.02 0.44 0.21 -0.04 2.79 3.42 1dvaM1 ASN 80 HD21 0.29 -0.03 -0.10 -0.04 7.03 7.14 1dvaM1 ASN 80 HD22 0.06 0.23 -0.04 -0.04 7.74 7.94 1dvaM1 CYS 81 H 0.01 0.61 -0.56 -0.55 8.50 8.01 1dvaM1 CYS 81 HA 0.03 0.02 -0.51 -0.75 4.58 3.36 1dvaM1 CYS 81 HB2 -0.11 0.09 -0.21 -0.04 2.97 2.71 1dvaM1 CYS 81 HB3 0.04 -0.04 -0.08 -0.04 2.97 2.85 1dvaM1 GLU 82 H 0.00 -0.23 -0.73 -0.55 8.60 7.09 1dvaM1 GLU 82 HA -0.06 0.09 0.45 -0.75 4.29 4.02 1dvaM1 GLU 82 HB2 0.01 0.00 0.16 -0.04 2.09 2.22 1dvaM1 GLU 82 HB3 0.00 0.01 0.05 -0.04 1.99 2.02 1dvaM1 GLU 82 HG2 0.04 0.07 -0.37 -0.04 2.34 2.04 1dvaM1 GLU 82 HG3 0.03 0.01 -0.02 -0.04 2.34 2.31 1dvaM1 THR 83 H 0.08 0.40 -0.40 -0.55 8.28 7.81 1dvaM1 THR 83 HA 0.26 0.18 0.92 -0.75 4.39 4.99 1dvaM1 THR 83 HB 0.10 -0.01 -0.12 -0.04 4.32 4.24 1dvaM1 THR 83 HG23 0.12 0.03 -0.01 -0.04 1.22 1.32 1dvaM1 HIS 84 H 0.37 0.15 0.16 -0.55 8.41 8.54 1dvaM1 HIS 84 HA 0.06 0.30 0.97 -0.75 4.63 5.21 1dvaM1 HIS 84 HB2 0.04 -0.06 0.13 -0.04 3.26 3.34 1dvaM1 HIS 84 HB3 -0.05 0.04 0.02 -0.04 3.20 3.16 1dvaM1 HIS 84 HD2 0.07 -0.01 -0.01 -0.04 6.97 6.98 1dvaM1 HIS 84 HE1 0.13 0.04 -0.05 -0.04 7.75 7.82 1dvaM1 LYS 85 H -0.10 0.61 0.13 -0.55 8.42 8.50 1dvaM1 LYS 85 HA 0.02 0.01 0.25 -0.75 4.32 3.85 1dvaM1 LYS 85 HB2 -0.02 -0.05 -0.04 -0.04 1.87 1.71 1dvaM1 LYS 85 HB3 -0.02 0.06 -0.14 -0.04 1.79 1.65 1dvaM1 LYS 85 HG2 -0.09 0.20 0.04 -0.04 1.46 1.57 1dvaM1 LYS 85 HG3 -0.21 0.37 -0.15 -0.04 1.46 1.43 1dvaM1 LYS 85 HD2 -0.15 0.03 0.07 -0.04 1.69 1.60 1dvaM1 LYS 85 HD3 -0.06 -0.08 0.14 -0.04 1.68 1.64 1dvaM1 LYS 85 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.88 1dvaM1 LYS 85 HE3 -0.11 -0.05 -0.03 -0.04 2.99 2.75 1dvaM1 ASP 86 H 0.03 0.30 0.27 -0.55 8.40 8.46 1dvaM1 ASP 86 HA 0.00 -0.02 0.29 -0.75 4.63 4.15 1dvaM1 ASP 86 HB2 0.02 0.08 0.11 -0.04 2.71 2.88 1dvaM1 ASP 86 HB3 0.01 0.02 0.13 -0.04 2.70 2.82 1dvaM1 ASP 87 H -0.01 0.14 0.23 -0.55 8.40 8.21 1dvaM1 ASP 87 HA -0.00 0.12 0.40 -0.75 4.63 4.39 1dvaM1 ASP 87 HB2 -0.01 0.06 0.18 -0.04 2.71 2.89 1dvaM1 ASP 87 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 1dvaM1 GLN 88 H -0.00 0.09 -0.26 -0.55 8.47 7.75 1dvaM1 GLN 88 HA -0.00 0.15 0.80 -0.75 4.36 4.55 1dvaM1 GLN 88 HB2 -0.00 0.03 0.17 -0.04 2.15 2.31 1dvaM1 GLN 88 HB3 -0.00 -0.00 0.02 -0.04 2.02 1.99 1dvaM1 GLN 88 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.33 1dvaM1 GLN 88 HG3 -0.00 0.03 -0.14 -0.04 2.39 2.24 1dvaM1 GLN 88 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 1dvaM1 GLN 88 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.59 1dvaM1 LEU 89 H 0.00 0.36 -0.51 -0.55 8.37 7.68 1dvaM1 LEU 89 HA 0.00 0.23 0.77 -0.75 4.35 4.60 1dvaM1 LEU 89 HB2 0.01 -0.06 -0.01 -0.04 1.64 1.53 1dvaM1 LEU 89 HB3 0.01 0.09 0.03 -0.04 1.64 1.73 1dvaM1 LEU 89 HG 0.01 -0.08 0.16 -0.04 1.64 1.70 1dvaM1 LEU 89 HD13 0.01 0.04 0.04 -0.04 0.93 0.97 1dvaM1 LEU 89 HD23 0.02 -0.01 0.03 -0.04 0.89 0.90 1dvaM1 ILE 90 H -0.00 0.07 -0.21 -0.55 8.25 7.55 1dvaM1 ILE 90 HA -0.01 0.08 0.60 -0.75 4.18 4.10 1dvaM1 ILE 90 HB -0.01 0.01 0.07 -0.04 1.89 1.92 1dvaM1 ILE 90 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 1dvaM1 ILE 90 HG13 -0.00 -0.00 -0.01 -0.04 1.21 1.16 1dvaM1 ILE 90 HG23 -0.01 -0.06 -0.10 -0.04 0.93 0.71 1dvaM1 ILE 90 HD13 -0.00 0.04 0.09 -0.04 0.88 0.97 1dvaM1 CYS 91 H -0.02 0.13 0.05 -0.55 8.50 8.12 1dvaM1 CYS 91 HA -0.01 0.09 0.02 -0.75 4.58 3.93 1dvaM1 CYS 91 HB2 -0.02 -0.08 0.01 -0.04 2.97 2.84 1dvaM1 CYS 91 HB3 -0.01 0.07 -0.19 -0.04 2.97 2.80 1dvaM1 VAL 92 H -0.01 0.07 -0.20 -0.55 8.24 7.55 1dvaM1 VAL 92 HA -0.00 0.07 0.35 -0.75 4.13 3.79 1dvaM1 VAL 92 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 1dvaM1 VAL 92 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.77 1dvaM1 VAL 92 HG23 -0.00 0.01 0.06 -0.04 0.95 0.97 1dvaM1 ASN 93 H -0.01 0.50 -0.42 -0.55 8.53 8.05 1dvaM1 ASN 93 HA -0.01 0.09 0.76 -0.75 4.76 4.85 1dvaM1 ASN 93 HB2 -0.00 -0.08 -0.01 -0.04 2.88 2.75 1dvaM1 ASN 93 HB3 -0.00 0.14 0.09 -0.04 2.79 2.97 1dvaM1 ASN 93 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.91 1dvaM1 ASN 93 HD22 -0.00 0.38 0.09 -0.04 7.74 8.17 1dvaM1 GLU 94 H -0.01 0.23 0.12 -0.55 8.60 8.40 1dvaM1 GLU 94 HA -0.01 0.05 0.27 -0.75 4.29 3.84 1dvaM1 GLU 94 HB2 -0.01 0.19 0.08 -0.04 2.09 2.31 1dvaM1 GLU 94 HB3 -0.01 0.02 0.15 -0.04 1.99 2.11 1dvaM1 GLU 94 HG2 -0.01 -0.09 -0.25 -0.04 2.34 1.94 1dvaM1 GLU 94 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.23 1dvaM1 ASN 95 H -0.01 0.17 -0.44 -0.55 8.53 7.70 1dvaM1 ASN 95 HA -0.01 0.18 0.21 -0.75 4.76 4.39 1dvaM1 ASN 95 HB2 -0.02 -0.08 -0.25 -0.04 2.88 2.49 1dvaM1 ASN 95 HB3 -0.02 0.25 0.10 -0.04 2.79 3.08 1dvaM1 ASN 95 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.88 1dvaM1 ASN 95 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.63 1dvaM1 GLY 96 H -0.01 0.32 -0.51 -0.55 8.43 7.69 1dvaM1 GLY 96 HA2 -0.00 0.10 0.01 -0.51 4.01 3.60 1dvaM1 GLY 96 HA3 0.00 -0.03 0.12 -0.51 4.01 3.59 1dvaM1 GLY 97 H -0.01 0.39 -0.98 -0.55 8.43 7.29 1dvaM1 GLY 97 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.70 1dvaM1 GLY 97 HA3 -0.00 0.02 0.47 -0.51 4.01 3.99 1dvaM1 CYS 98 H -0.00 0.37 -0.58 -0.55 8.50 7.74 1dvaM1 CYS 98 HA -0.00 -0.06 0.40 -0.75 4.58 4.17 1dvaM1 CYS 98 HB2 -0.01 0.20 -0.04 -0.04 2.97 3.09 1dvaM1 CYS 98 HB3 -0.00 -0.11 -0.30 -0.04 2.97 2.52 1dvaM1 GLU 99 H -0.02 0.45 0.32 -0.55 8.60 8.80 1dvaM1 GLU 99 HA -0.05 0.09 0.47 -0.75 4.29 4.05 1dvaM1 GLU 99 HB2 -0.03 -0.04 0.17 -0.04 2.09 2.14 1dvaM1 GLU 99 HB3 -0.03 0.17 0.34 -0.04 1.99 2.43 1dvaM1 GLU 99 HG2 -0.10 -0.02 -0.31 -0.04 2.34 1.87 1dvaM1 GLU 99 HG3 -0.07 0.02 0.03 -0.04 2.34 2.27 1dvaM1 GLN 100 H -0.07 0.06 -0.11 -0.55 8.47 7.80 1dvaM1 GLN 100 HA -0.28 0.23 0.92 -0.75 4.36 4.48 1dvaM1 GLN 100 HB2 -0.09 0.08 0.16 -0.04 2.15 2.26 1dvaM1 GLN 100 HB3 -0.41 -0.06 -0.06 -0.04 2.02 1.45 1dvaM1 GLN 100 HG2 -0.26 0.14 -0.16 -0.04 2.40 2.08 1dvaM1 GLN 100 HG3 -0.17 -0.05 -0.16 -0.04 2.39 1.96 1dvaM1 GLN 100 HE21 -1.58 0.01 -0.07 -0.04 6.97 5.28 1dvaM1 GLN 100 HE22 -0.40 0.05 -0.05 -0.04 7.69 7.25 1dvaM1 TYR 101 H 0.05 0.30 0.08 -0.55 8.29 8.17 1dvaM1 TYR 101 HA -0.01 0.28 0.98 -0.75 4.56 5.06 1dvaM1 TYR 101 HB2 0.00 -0.10 -0.19 -0.04 3.06 2.73 1dvaM1 TYR 101 HB3 -0.00 0.02 -0.06 -0.04 2.98 2.90 1dvaM1 TYR 101 HD2 0.01 -0.03 -0.25 -0.04 7.15 6.84 1dvaM1 TYR 101 HE2 0.09 -0.04 -0.14 -0.04 6.85 6.71 1dvaM1 CYS 102 H 0.14 0.26 0.15 -0.55 8.50 8.50 1dvaM1 CYS 102 HA 0.05 0.25 0.95 -0.75 4.58 5.08 1dvaM1 CYS 102 HB2 0.02 0.17 -0.30 -0.04 2.97 2.82 1dvaM1 CYS 102 HB3 0.02 -0.06 -0.08 -0.04 2.97 2.81 1dvaM1 SER 103 H -0.01 0.75 0.31 -0.55 8.46 8.96 1dvaM1 SER 103 HA -0.08 0.10 0.87 -0.75 4.49 4.62 1dvaM1 SER 103 HB2 -0.02 -0.01 -0.10 -0.04 3.95 3.78 1dvaM1 SER 103 HB3 -0.23 0.04 -0.05 -0.04 3.93 3.65 1dvaM1 ASP 104 H -0.18 0.14 0.17 -0.55 8.40 7.99 1dvaM1 ASP 104 HA -0.19 0.14 0.80 -0.75 4.63 4.62 1dvaM1 ASP 104 HB2 -0.09 0.02 0.08 -0.04 2.71 2.68 1dvaM1 ASP 104 HB3 -0.06 0.02 -0.00 -0.04 2.70 2.61 1dvaM1 HIS 105 H -0.02 0.28 0.06 -0.55 8.41 8.19 1dvaM1 HIS 105 HA 0.00 0.12 0.83 -0.75 4.63 4.83 1dvaM1 HIS 105 HB2 0.01 0.08 -0.01 -0.04 3.26 3.29 1dvaM1 HIS 105 HB3 0.00 0.05 -0.08 -0.04 3.20 3.13 1dvaM1 HIS 105 HD2 0.01 0.14 -0.13 -0.04 6.97 6.94 1dvaM1 HIS 105 HE1 -0.00 -0.03 -0.11 -0.04 7.75 7.56 1dvaM1 THR 106 H 0.06 0.14 0.04 -0.55 8.28 7.98 1dvaM1 THR 106 HA 0.03 -0.03 0.38 -0.75 4.39 4.02 1dvaM1 THR 106 HB 0.02 -0.01 0.12 -0.04 4.32 4.41 1dvaM1 THR 106 HG23 0.04 0.01 0.08 -0.04 1.22 1.30 1dvaM1 GLY 107 H 0.03 0.04 0.24 -0.55 8.43 8.20 1dvaM1 GLY 107 HA2 0.03 -0.03 0.34 -0.51 4.01 3.85 1dvaM1 GLY 107 HA3 0.03 0.10 0.51 -0.51 4.01 4.13 1dvaM1 THR 108 H 0.07 0.79 0.09 -0.55 8.28 8.67 1dvaM1 THR 108 HA 0.03 0.10 0.72 -0.75 4.39 4.49 1dvaM1 THR 108 HB 0.09 -0.03 -0.10 -0.04 4.32 4.23 1dvaM1 THR 108 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 1dvaM1 LYS 109 H 0.04 0.08 0.08 -0.55 8.42 8.06 1dvaM1 LYS 109 HA 0.04 -0.02 0.39 -0.75 4.32 3.97 1dvaM1 LYS 109 HB2 0.04 -0.04 0.06 -0.04 1.87 1.88 1dvaM1 LYS 109 HB3 0.04 -0.06 0.11 -0.04 1.79 1.84 1dvaM1 LYS 109 HG2 0.05 0.44 -0.28 -0.04 1.46 1.63 1dvaM1 LYS 109 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 1dvaM1 LYS 109 HD2 0.03 0.05 0.00 -0.04 1.69 1.73 1dvaM1 LYS 109 HD3 0.04 -0.09 -0.02 -0.04 1.68 1.57 1dvaM1 LYS 109 HE2 0.03 -0.10 -0.02 -0.04 2.99 2.87 1dvaM1 LYS 109 HE3 0.04 0.10 -0.01 -0.04 2.99 3.08 1dvaM1 ARG 110 H 0.03 0.03 0.19 -0.55 8.46 8.16 1dvaM1 ARG 110 HA 0.04 0.03 0.53 -0.75 4.34 4.19 1dvaM1 ARG 110 HB2 -0.01 0.04 0.02 -0.04 1.90 1.90 1dvaM1 ARG 110 HB3 -0.01 -0.21 0.18 -0.04 1.80 1.72 1dvaM1 ARG 110 HG2 0.01 0.28 0.15 -0.04 1.67 2.06 1dvaM1 ARG 110 HG3 0.02 -0.13 0.13 -0.04 1.67 1.65 1dvaM1 ARG 110 HD2 0.03 -0.01 -0.73 -0.04 3.22 2.47 1dvaM1 ARG 110 HD3 0.01 -0.06 -0.26 -0.04 3.22 2.87 1dvaM1 SER 111 H 0.09 0.37 0.36 -0.55 8.46 8.73 1dvaM1 SER 111 HA 0.07 0.20 0.96 -0.75 4.49 4.97 1dvaM1 SER 111 HB2 0.08 0.04 0.12 -0.04 3.95 4.15 1dvaM1 SER 111 HB3 0.13 0.04 0.03 -0.04 3.93 4.09 1dvaM1 CYS 112 H 0.05 0.25 0.25 -0.55 8.50 8.50 1dvaM1 CYS 112 HA 0.05 0.16 1.03 -0.75 4.58 5.07 1dvaM1 CYS 112 HB2 0.04 0.18 0.13 -0.04 2.97 3.27 1dvaM1 CYS 112 HB3 0.04 -0.03 0.13 -0.04 2.97 3.07 1dvaM1 ARG 113 H 0.11 0.47 0.13 -0.55 8.46 8.62 1dvaM1 ARG 113 HA 0.07 0.20 0.82 -0.75 4.34 4.67 1dvaM1 ARG 113 HB2 0.09 0.03 -0.05 -0.04 1.90 1.94 1dvaM1 ARG 113 HB3 0.05 -0.01 0.09 -0.04 1.80 1.89 1dvaM1 ARG 113 HG2 0.07 0.08 -0.80 -0.04 1.67 0.98 1dvaM1 ARG 113 HG3 0.08 -0.04 -0.37 -0.04 1.67 1.29 1dvaM1 ARG 113 HD2 -0.00 0.01 -0.09 -0.04 3.22 3.10 1dvaM1 ARG 113 HD3 0.04 0.02 -0.15 -0.04 3.22 3.09 1dvaM1 CYS 114 H 0.11 0.23 0.12 -0.55 8.50 8.40 1dvaM1 CYS 114 HA 0.18 0.12 0.68 -0.75 4.58 4.80 1dvaM1 CYS 114 HB2 0.14 0.07 -0.26 -0.04 2.97 2.89 1dvaM1 CYS 114 HB3 0.18 -0.01 -0.11 -0.04 2.97 2.99 1dvaM1 HIS 115 H 0.24 0.16 0.07 -0.55 8.41 8.33 1dvaM1 HIS 115 HA 0.16 0.12 0.73 -0.75 4.63 4.88 1dvaM1 HIS 115 HB2 0.36 0.01 -0.02 -0.04 3.26 3.57 1dvaM1 HIS 115 HB3 0.12 0.05 0.04 -0.04 3.20 3.37 1dvaM1 HIS 115 HD2 0.24 0.02 -0.01 -0.04 6.97 7.18 1dvaM1 HIS 115 HE1 0.11 -0.02 -0.00 -0.04 7.75 7.79 1dvaM1 GLU 116 H -0.38 0.09 0.13 -0.55 8.60 7.89 1dvaM1 GLU 116 HA 0.08 0.05 0.34 -0.75 4.29 4.00 1dvaM1 GLU 116 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.15 1dvaM1 GLU 116 HB3 0.11 0.03 -0.03 -0.04 1.99 2.06 1dvaM1 GLU 116 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 1dvaM1 GLU 116 HG3 0.00 0.00 0.11 -0.04 2.34 2.41 1dvaM1 GLY 117 H 0.06 0.14 0.17 -0.55 8.43 8.26 1dvaM1 GLY 117 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 1dvaM1 GLY 117 HA3 -0.04 0.04 0.39 -0.51 4.01 3.90 1dvaM1 TYR 118 H 0.19 0.30 -0.35 -0.55 8.29 7.88 1dvaM1 TYR 118 HA 0.05 0.09 0.84 -0.75 4.56 4.79 1dvaM1 TYR 118 HB2 0.13 0.42 0.09 -0.04 3.06 3.66 1dvaM1 TYR 118 HB3 0.08 -0.09 -0.10 -0.04 2.98 2.82 1dvaM1 TYR 118 HD2 0.10 0.10 -0.34 -0.04 7.15 6.96 1dvaM1 TYR 118 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.68 1dvaM1 SER 119 H 0.16 0.96 0.31 -0.55 8.46 9.35 1dvaM1 SER 119 HA 0.09 0.10 0.86 -0.75 4.49 4.79 1dvaM1 SER 119 HB2 0.05 0.03 -0.01 -0.04 3.95 3.98 1dvaM1 SER 119 HB3 0.05 -0.04 -0.21 -0.04 3.93 3.69 1dvaM1 LEU 120 H 0.06 0.09 0.09 -0.55 8.37 8.06 1dvaM1 LEU 120 HA 0.05 0.12 0.36 -0.75 4.35 4.13 1dvaM1 LEU 120 HB2 0.04 -0.07 0.15 -0.04 1.64 1.71 1dvaM1 LEU 120 HB3 0.03 0.13 -0.02 -0.04 1.64 1.75 1dvaM1 LEU 120 HG 0.06 -0.11 -0.13 -0.04 1.64 1.41 1dvaM1 LEU 120 HD13 0.04 0.05 0.09 -0.04 0.93 1.06 1dvaM1 LEU 120 HD23 0.04 0.04 -0.11 -0.04 0.89 0.81 1dvaM1 LEU 121 H 0.04 0.72 0.28 -0.55 8.37 8.87 1dvaM1 LEU 121 HA 0.03 0.20 0.67 -0.75 4.35 4.49 1dvaM1 LEU 121 HB2 0.04 0.02 -0.29 -0.04 1.64 1.37 1dvaM1 LEU 121 HB3 0.03 -0.19 -0.05 -0.04 1.64 1.38 1dvaM1 LEU 121 HG 0.02 -0.22 0.13 -0.04 1.64 1.53 1dvaM1 LEU 121 HD13 0.03 0.04 0.01 -0.04 0.93 0.97 1dvaM1 LEU 121 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 1dvaM1 ALA 122 H 0.02 0.14 0.11 -0.55 8.40 8.12 1dvaM1 ALA 122 HA 0.02 0.13 0.34 -0.75 4.34 4.07 1dvaM1 ALA 122 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 1dvaM1 ASP 123 H 0.01 0.08 0.01 -0.55 8.40 7.96 1dvaM1 ASP 123 HA 0.01 0.09 0.28 -0.75 4.63 4.26 1dvaM1 ASP 123 HB2 0.01 0.08 -0.01 -0.04 2.71 2.75 1dvaM1 ASP 123 HB3 0.01 0.07 0.10 -0.04 2.70 2.84 1dvaM1 GLY 124 H 0.02 0.34 -0.74 -0.55 8.43 7.50 1dvaM1 GLY 124 HA2 0.03 0.06 0.36 -0.51 4.01 3.95 1dvaM1 GLY 124 HA3 0.02 0.10 0.59 -0.51 4.01 4.21 1dvaM1 VAL 125 H 0.02 -0.29 -0.28 -0.55 8.24 7.14 1dvaM1 VAL 125 HA 0.02 0.20 0.75 -0.75 4.13 4.34 1dvaM1 VAL 125 HB 0.00 0.09 -0.02 -0.04 2.12 2.16 1dvaM1 VAL 125 HG13 0.01 0.04 -0.20 -0.04 0.97 0.77 1dvaM1 VAL 125 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 1dvaM1 SER 126 H 0.02 -0.19 0.05 -0.55 8.46 7.79 1dvaM1 SER 126 HA 0.00 0.27 0.84 -0.75 4.49 4.85 1dvaM1 SER 126 HB2 0.02 -0.17 0.02 -0.04 3.95 3.79 1dvaM1 SER 126 HB3 0.02 0.10 -0.02 -0.04 3.93 4.00 1dvaM1 CYS 127 H 0.01 0.29 0.13 -0.55 8.50 8.39 1dvaM1 CYS 127 HA 0.08 0.30 0.88 -0.75 4.58 5.08 1dvaM1 CYS 127 HB2 -0.07 0.02 0.05 -0.04 2.97 2.93 1dvaM1 CYS 127 HB3 0.09 -0.00 -0.10 -0.04 2.97 2.91 1dvaM1 THR 128 H 0.11 0.60 0.20 -0.55 8.28 8.64 1dvaM1 THR 128 HA 0.12 0.18 0.81 -0.75 4.39 4.74 1dvaM1 THR 128 HB 0.05 -0.12 0.00 -0.04 4.32 4.22 1dvaM1 THR 128 HG23 0.04 0.06 -0.20 -0.04 1.22 1.08 1dvaM1 PRO 129 HA -0.19 0.07 0.92 -0.51 4.44 4.74 1dvaM1 PRO 129 HB2 -0.23 0.10 0.05 -0.04 2.28 2.16 1dvaM1 PRO 129 HB3 -0.56 -0.01 0.11 -0.04 2.02 1.53 1dvaM1 PRO 129 HG2 -0.06 0.08 0.09 -0.04 2.03 2.10 1dvaM1 PRO 129 HG3 -0.04 0.03 0.07 -0.04 2.03 2.06 1dvaM1 PRO 129 HD2 0.02 0.08 0.21 -0.04 3.68 3.94 1dvaM1 PRO 129 HD3 0.09 0.14 0.24 -0.04 3.65 4.07 1dvaM1 THR 130 H -0.12 0.55 -0.17 -0.55 8.28 7.99 1dvaM1 THR 130 HA -0.03 0.19 0.71 -0.75 4.39 4.51 1dvaM1 THR 130 HB -0.02 -0.01 -0.01 -0.04 4.32 4.25 1dvaM1 THR 130 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 1dvaM1 VAL 131 H -0.13 0.22 0.09 -0.55 8.24 7.87 1dvaM1 VAL 131 HA -0.06 0.24 0.90 -0.75 4.13 4.45 1dvaM1 VAL 131 HB -0.04 -0.13 0.07 -0.04 2.12 1.98 1dvaM1 VAL 131 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1dvaM1 VAL 131 HG23 -0.10 0.02 -0.04 -0.04 0.95 0.78 1dvaM1 GLU 132 H -0.11 0.10 0.11 -0.55 8.60 8.16 1dvaM1 GLU 132 HA -0.17 0.22 0.63 -0.75 4.29 4.23 1dvaM1 GLU 132 HB2 -0.19 -0.01 0.08 -0.04 2.09 1.93 1dvaM1 GLU 132 HB3 -0.37 -0.02 0.05 -0.04 1.99 1.61 1dvaM1 GLU 132 HG2 -0.59 0.03 0.08 -0.04 2.34 1.82 1dvaM1 GLU 132 HG3 -0.24 0.02 0.06 -0.04 2.34 2.13 1dvaM1 TYR 133 H -0.02 -0.00 -0.21 -0.55 8.29 7.50 1dvaM1 TYR 133 HA -0.03 0.24 0.72 -0.75 4.56 4.73 1dvaM1 TYR 133 HB2 -0.02 -0.10 0.11 -0.04 3.06 3.01 1dvaM1 TYR 133 HB3 -0.01 0.04 0.07 -0.04 2.98 3.03 1dvaM1 TYR 133 HD2 -0.01 0.03 0.08 -0.04 7.15 7.20 1dvaM1 TYR 133 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.79 1dvaM1 PRO 134 HA -0.07 0.02 0.48 -0.51 4.44 4.36 1dvaM1 PRO 134 HB2 -0.50 0.11 -0.04 -0.04 2.28 1.80 1dvaM1 PRO 134 HB3 -0.60 0.05 0.06 -0.04 2.02 1.49 1dvaM1 PRO 134 HG2 -0.00 0.03 -0.11 -0.04 2.03 1.91 1dvaM1 PRO 134 HG3 -0.19 0.07 -0.02 -0.04 2.03 1.85 1dvaM1 PRO 134 HD2 0.08 0.12 0.05 -0.04 3.68 3.89 1dvaM1 PRO 134 HD3 -0.03 0.22 -0.29 -0.04 3.65 3.51 1dvaM1 CYS 135 H 0.09 0.11 0.10 -0.55 8.50 8.25 1dvaM1 CYS 135 HA 0.03 0.13 0.54 -0.75 4.58 4.53 1dvaM1 CYS 135 HB2 -0.02 -0.00 0.05 -0.04 2.97 2.95 1dvaM1 CYS 135 HB3 0.02 0.01 0.07 -0.04 2.97 3.04 1dvaM1 GLY 136 H 0.01 0.13 0.14 -0.55 8.43 8.16 1dvaM1 GLY 136 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.78 1dvaM1 GLY 136 HA3 -0.01 0.11 0.41 -0.51 4.01 4.01 1dvaM1 LYS 137 H 0.04 0.27 -0.27 -0.55 8.42 7.90 1dvaM1 LYS 137 HA 0.03 0.16 0.91 -0.75 4.32 4.68 1dvaM1 LYS 137 HB2 0.07 0.08 -0.07 -0.04 1.87 1.92 1dvaM1 LYS 137 HB3 0.06 -0.02 -0.09 -0.04 1.79 1.70 1dvaM1 LYS 137 HG2 0.10 0.10 -0.36 -0.04 1.46 1.25 1dvaM1 LYS 137 HG3 0.20 0.02 -0.23 -0.04 1.46 1.41 1dvaM1 LYS 137 HD2 0.09 -0.00 -0.05 -0.04 1.69 1.69 1dvaM1 LYS 137 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.65 1dvaM1 LYS 137 HE2 0.14 -0.00 -0.01 -0.04 2.99 3.08 1dvaM1 LYS 137 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1dvaM1 ILE 138 H 0.02 0.18 0.09 -0.55 8.25 7.99 1dvaM1 ILE 138 HA -0.01 0.21 0.77 -0.75 4.18 4.39 1dvaM1 ILE 138 HB 0.00 0.00 0.14 -0.04 1.89 1.99 1dvaM1 ILE 138 HG12 -0.01 0.01 -0.02 -0.04 1.49 1.43 1dvaM1 ILE 138 HG13 -0.01 0.04 -0.13 -0.04 1.21 1.07 1dvaM1 ILE 138 HG23 -0.01 -0.05 -0.13 -0.04 0.93 0.70 1dvaM1 ILE 138 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 1dvaM1 PRO 139 HA 0.06 0.13 0.40 -0.51 4.44 4.52 1dvaM1 PRO 139 HB2 0.02 0.01 0.01 -0.04 2.28 2.29 1dvaM1 PRO 139 HB3 0.19 0.10 0.09 -0.04 2.02 2.36 1dvaM1 PRO 139 HG2 -0.23 0.02 0.11 -0.04 2.03 1.88 1dvaM1 PRO 139 HG3 -0.03 0.13 0.10 -0.04 2.03 2.19 1dvaM1 PRO 139 HD2 -0.05 0.01 0.22 -0.04 3.68 3.82 1dvaM1 PRO 139 HD3 -0.05 0.31 0.41 -0.04 3.65 4.28 1dvaM1 ILE 140 H -0.00 0.09 -0.08 -0.55 8.25 7.71 1dvaM1 ILE 140 HA 0.01 0.13 0.36 -0.75 4.18 3.93 1dvaM1 ILE 140 HB 0.00 0.03 0.11 -0.04 1.89 1.99 1dvaM1 ILE 140 HG12 -0.01 -0.07 -0.07 -0.04 1.49 1.31 1dvaM1 ILE 140 HG13 0.00 0.08 -0.37 -0.04 1.21 0.88 1dvaM1 ILE 140 HG23 -0.01 -0.01 0.04 -0.04 0.93 0.91 1dvaM1 ILE 140 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.81 1dvaM1 LEU 141 H 0.01 0.09 -0.78 -0.55 8.37 7.14 1dvaM1 LEU 141 HA 0.01 0.15 0.78 -0.75 4.35 4.54 1dvaM1 LEU 141 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 1dvaM1 LEU 141 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 1dvaM1 LEU 141 HG 0.00 -0.12 -0.12 -0.04 1.64 1.36 1dvaM1 LEU 141 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1dvaM1 LEU 141 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 1dvaM1 GLU 142 H 0.02 0.30 0.06 -0.55 8.60 8.44 1dvaM1 GLU 142 HA 0.02 0.07 0.25 -0.75 4.29 3.87 1dvaM1 GLU 142 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 1dvaM1 GLU 142 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 1dvaM1 GLU 142 HG2 0.03 0.15 0.09 -0.04 2.34 2.57 1dvaM1 GLU 142 HG3 0.04 -0.02 -0.12 -0.04 2.34 2.21