============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 8 0.840 24.830 103.597 32.371 -99.200 -91.000 HIS 16 0.900 15.417 90.431 49.911 -99.200 -91.000 PHE 25 1.000 41.021 81.347 59.330 -99.200 -91.000 PHE 28 1.000 34.150 91.667 50.711 -99.200 -91.000 PHE 36 1.000 26.615 89.560 41.090 -99.200 -91.000 TYR 41 0.840 17.175 100.620 35.288 -99.200 -91.000 HIS 61 0.900 41.862 94.474 51.086 -99.200 -91.000 PHE 70 1.000 34.505 90.902 45.113 -99.200 -91.000 TYR 74 0.840 28.403 89.247 36.315 -99.200 -91.000 PHE 76 1.000 26.113 91.207 32.370 -99.200 -91.000 TYR 77 0.840 19.159 85.855 33.358 -99.200 -91.000 PHE 78 1.000 20.632 92.211 27.777 -99.200 -91.000 TYR 81 0.840 14.684 92.228 23.013 -99.200 -91.000 HIS 83 0.900 21.265 83.296 29.464 -99.200 -91.000 TYR 90 0.840 33.455 94.157 40.964 -99.200 -91.000 TYR 93 0.840 42.272 96.831 42.124 -99.200 -91.000 PHE 97 1.000 38.018 94.942 27.871 -99.200 -91.000 PHE 107 1.000 21.564 89.181 23.952 -99.200 -91.000 TYR 111 0.840 32.495 84.324 18.661 -99.200 -91.000 TYR 121 0.840 33.063 98.394 46.473 -99.200 -91.000 PHE 126 1.000 28.573 102.379 29.878 -99.200 -91.000 TYR 127 0.840 28.627 95.091 33.504 -99.200 -91.000 PHE 129 1.000 27.515 92.386 27.842 -99.200 -91.000 TYR 130 0.840 33.989 96.150 22.821 -99.200 -91.000 TYR 171 0.840 9.815 94.673 34.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dioB1 LYS 15 HA -0.02 -0.04 0.20 -0.75 4.32 3.71 2dioB1 LYS 15 HB2 0.00 -0.01 0.05 -0.04 1.87 1.87 2dioB1 LYS 15 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 2dioB1 LYS 15 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.31 2dioB1 LYS 15 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2dioB1 LYS 15 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 2dioB1 LYS 15 HD3 0.06 0.00 -0.01 -0.04 1.68 1.70 2dioB1 LYS 15 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2dioB1 LYS 15 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.97 2dioB1 VAL 16 H -0.01 0.11 0.08 -0.55 8.24 7.87 2dioB1 VAL 16 HA -0.04 0.31 0.69 -0.75 4.13 4.34 2dioB1 VAL 16 HB 0.04 -0.04 0.09 -0.04 2.12 2.16 2dioB1 VAL 16 HG13 0.13 -0.02 -0.27 -0.04 0.97 0.77 2dioB1 VAL 16 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.80 2dioB1 GLN 17 H -0.04 0.75 0.35 -0.55 8.47 8.99 2dioB1 GLN 17 HA -0.03 0.14 0.98 -0.75 4.36 4.69 2dioB1 GLN 17 HB2 -0.07 -0.02 0.11 -0.04 2.15 2.13 2dioB1 GLN 17 HB3 -0.06 -0.01 0.01 -0.04 2.02 1.92 2dioB1 GLN 17 HG2 -0.04 0.03 -0.16 -0.04 2.40 2.18 2dioB1 GLN 17 HG3 -0.06 0.14 -0.18 -0.04 2.39 2.25 2dioB1 GLN 17 HE21 -0.10 0.40 -0.02 -0.04 6.97 7.22 2dioB1 GLN 17 HE22 -0.07 0.02 -0.12 -0.04 7.69 7.47 2dioB1 GLU 18 H -0.04 0.16 0.16 -0.55 8.60 8.33 2dioB1 GLU 18 HA -0.20 0.38 0.90 -0.75 4.29 4.62 2dioB1 GLU 18 HB2 -0.10 -0.02 0.02 -0.04 2.09 1.94 2dioB1 GLU 18 HB3 -0.05 -0.01 0.14 -0.04 1.99 2.02 2dioB1 GLU 18 HG2 -0.13 -0.01 -0.16 -0.04 2.34 2.00 2dioB1 GLU 18 HG3 -0.44 0.05 -0.02 -0.04 2.34 1.88 2dioB1 LEU 19 H -0.14 0.47 0.28 -0.55 8.37 8.44 2dioB1 LEU 19 HA -0.04 0.16 0.75 -0.75 4.35 4.46 2dioB1 LEU 19 HB2 -0.11 0.05 -0.17 -0.04 1.64 1.37 2dioB1 LEU 19 HB3 -0.11 -0.08 0.08 -0.04 1.64 1.50 2dioB1 LEU 19 HG -0.04 -0.02 -0.31 -0.04 1.64 1.24 2dioB1 LEU 19 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 2dioB1 LEU 19 HD23 -0.49 -0.02 -0.12 -0.04 0.89 0.21 2dioB1 SER 20 H 0.00 0.23 0.21 -0.55 8.46 8.35 2dioB1 SER 20 HA -0.17 0.31 1.17 -0.75 4.49 5.05 2dioB1 SER 20 HB2 0.05 -0.04 0.15 -0.04 3.95 4.07 2dioB1 SER 20 HB3 -0.35 0.04 0.11 -0.04 3.93 3.70 2dioB1 VAL 21 H -0.20 0.41 0.34 -0.55 8.24 8.24 2dioB1 VAL 21 HA 0.18 0.09 0.68 -0.75 4.13 4.33 2dioB1 VAL 21 HB 0.19 0.13 -0.01 -0.04 2.12 2.39 2dioB1 VAL 21 HG13 0.26 -0.03 -0.26 -0.04 0.97 0.90 2dioB1 VAL 21 HG23 0.25 -0.03 -0.17 -0.04 0.95 0.96 2dioB1 TYR 22 H 0.41 0.52 0.12 -0.55 8.29 8.79 2dioB1 TYR 22 HA 0.31 0.26 1.08 -0.75 4.56 5.46 2dioB1 TYR 22 HB2 0.23 -0.02 0.07 -0.04 3.06 3.29 2dioB1 TYR 22 HB3 0.19 0.03 -0.08 -0.04 2.98 3.08 2dioB1 TYR 22 HD2 0.21 0.05 -0.07 -0.04 7.15 7.31 2dioB1 TYR 22 HE2 0.04 0.09 -0.01 -0.04 6.85 6.93 2dioB1 GLU 23 H 0.35 0.63 0.28 -0.55 8.60 9.32 2dioB1 GLU 23 HA 0.24 0.32 0.94 -0.75 4.29 5.04 2dioB1 GLU 23 HB2 0.43 -0.03 -0.08 -0.04 2.09 2.36 2dioB1 GLU 23 HB3 0.32 -0.07 0.06 -0.04 1.99 2.25 2dioB1 GLU 23 HG2 0.12 0.01 -0.28 -0.04 2.34 2.15 2dioB1 GLU 23 HG3 0.12 0.03 -0.11 -0.04 2.34 2.34 2dioB1 ILE 24 H 0.20 0.63 0.24 -0.55 8.25 8.77 2dioB1 ILE 24 HA 0.12 0.43 1.14 -0.75 4.18 5.12 2dioB1 ILE 24 HB 0.29 -0.08 0.00 -0.04 1.89 2.06 2dioB1 ILE 24 HG12 0.15 0.12 -0.25 -0.04 1.49 1.47 2dioB1 ILE 24 HG13 0.29 -0.10 -0.51 -0.04 1.21 0.86 2dioB1 ILE 24 HG23 0.05 0.01 -0.19 -0.04 0.93 0.77 2dioB1 ILE 24 HD13 -0.17 0.01 -0.15 -0.04 0.88 0.53 2dioB1 ASN 25 H 0.05 0.71 0.31 -0.55 8.53 9.05 2dioB1 ASN 25 HA 0.03 -0.02 0.90 -0.75 4.76 4.93 2dioB1 ASN 25 HB2 -0.00 0.05 0.12 -0.04 2.88 3.01 2dioB1 ASN 25 HB3 -0.00 0.02 0.29 -0.04 2.79 3.05 2dioB1 ASN 25 HD21 -0.01 0.44 0.05 -0.04 7.03 7.46 2dioB1 ASN 25 HD22 -0.04 0.00 -0.07 -0.04 7.74 7.59 2dioB1 GLU 26 H 0.04 0.16 0.18 -0.55 8.60 8.43 2dioB1 GLU 26 HA 0.02 0.25 0.75 -0.75 4.29 4.55 2dioB1 GLU 26 HB2 0.04 -0.04 0.12 -0.04 2.09 2.16 2dioB1 GLU 26 HB3 0.03 0.05 0.18 -0.04 1.99 2.21 2dioB1 GLU 26 HG2 0.06 0.07 -0.08 -0.04 2.34 2.34 2dioB1 GLU 26 HG3 0.12 -0.01 -0.15 -0.04 2.34 2.26 2dioB1 LEU 27 H 0.00 0.03 -0.24 -0.55 8.37 7.62 2dioB1 LEU 27 HA -0.01 0.06 0.29 -0.75 4.35 3.94 2dioB1 LEU 27 HB2 -0.01 0.18 -0.08 -0.04 1.64 1.70 2dioB1 LEU 27 HB3 -0.00 -0.01 0.15 -0.04 1.64 1.73 2dioB1 LEU 27 HG -0.00 -0.00 -0.35 -0.04 1.64 1.25 2dioB1 LEU 27 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 2dioB1 LEU 27 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 2dioB1 ASP 28 H -0.03 -0.00 -0.27 -0.55 8.40 7.55 2dioB1 ASP 28 HA -0.10 0.24 0.91 -0.75 4.63 4.93 2dioB1 ASP 28 HB2 -0.06 0.01 0.17 -0.04 2.71 2.79 2dioB1 ASP 28 HB3 -0.03 0.11 -0.06 -0.04 2.70 2.68 2dioB1 ARG 29 H -0.10 0.02 -0.04 -0.55 8.46 7.79 2dioB1 ARG 29 HA -0.23 0.31 0.95 -0.75 4.34 4.62 2dioB1 ARG 29 HB2 -0.04 0.01 0.11 -0.04 1.90 1.94 2dioB1 ARG 29 HB3 -0.05 0.05 0.17 -0.04 1.80 1.93 2dioB1 ARG 29 HG2 -0.06 0.13 -0.09 -0.04 1.67 1.61 2dioB1 ARG 29 HG3 -0.05 -0.17 -0.28 -0.04 1.67 1.13 2dioB1 ARG 29 HD2 -0.02 0.02 -0.11 -0.04 3.22 3.07 2dioB1 ARG 29 HD3 -0.02 -0.08 -0.13 -0.04 3.22 2.96 2dioB1 HIS 30 H -0.20 0.11 -0.11 -0.55 8.41 7.67 2dioB1 HIS 30 HA 0.00 0.05 0.22 -0.75 4.63 4.15 2dioB1 HIS 30 HB2 -0.01 0.19 -0.03 -0.04 3.26 3.37 2dioB1 HIS 30 HB3 0.00 -0.01 0.13 -0.04 3.20 3.27 2dioB1 HIS 30 HD2 0.00 0.02 -0.03 -0.04 6.97 6.91 2dioB1 HIS 30 HE1 -0.01 -0.00 -0.06 -0.04 7.75 7.64 2dioB1 SER 31 H 0.02 -0.09 -0.33 -0.55 8.46 7.52 2dioB1 SER 31 HA 0.06 0.08 0.56 -0.75 4.49 4.44 2dioB1 SER 31 HB2 0.03 0.19 -0.06 -0.04 3.95 4.07 2dioB1 SER 31 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 2dioB1 PRO 32 HA 0.07 0.03 0.44 -0.51 4.44 4.48 2dioB1 PRO 32 HB2 0.03 0.08 -0.09 -0.04 2.28 2.26 2dioB1 PRO 32 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.94 2dioB1 PRO 32 HG2 0.04 0.02 -0.04 -0.04 2.03 2.00 2dioB1 PRO 32 HG3 -0.04 0.02 -0.00 -0.04 2.03 1.96 2dioB1 PRO 32 HD2 -0.00 0.10 0.29 -0.04 3.68 4.03 2dioB1 PRO 32 HD3 -0.04 0.07 0.13 -0.04 3.65 3.78 2dioB1 LYS 33 H 0.07 0.59 0.24 -0.55 8.42 8.77 2dioB1 LYS 33 HA 0.06 0.13 0.90 -0.75 4.32 4.66 2dioB1 LYS 33 HB2 0.05 0.12 0.08 -0.04 1.87 2.08 2dioB1 LYS 33 HB3 0.05 -0.01 0.22 -0.04 1.79 2.00 2dioB1 LYS 33 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 2dioB1 LYS 33 HG3 0.04 -0.01 -0.23 -0.04 1.46 1.23 2dioB1 LYS 33 HD2 0.03 0.01 0.08 -0.04 1.69 1.77 2dioB1 LYS 33 HD3 0.02 0.05 0.05 -0.04 1.68 1.76 2dioB1 LYS 33 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2dioB1 LYS 33 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 2dioB1 ILE 34 H 0.08 0.19 0.09 -0.55 8.25 8.05 2dioB1 ILE 34 HA 0.15 0.19 0.80 -0.75 4.18 4.56 2dioB1 ILE 34 HB 0.11 -0.00 0.13 -0.04 1.89 2.08 2dioB1 ILE 34 HG12 0.42 0.01 -0.06 -0.04 1.49 1.81 2dioB1 ILE 34 HG13 0.28 0.01 -0.14 -0.04 1.21 1.31 2dioB1 ILE 34 HG23 0.20 -0.01 -0.22 -0.04 0.93 0.85 2dioB1 ILE 34 HD13 0.13 -0.01 -0.13 -0.04 0.88 0.83 2dioB1 LEU 35 H 0.11 0.89 0.46 -0.55 8.37 9.28 2dioB1 LEU 35 HA 0.05 0.10 0.86 -0.75 4.35 4.60 2dioB1 LEU 35 HB2 0.07 0.16 0.40 -0.04 1.64 2.23 2dioB1 LEU 35 HB3 0.05 -0.03 0.12 -0.04 1.64 1.75 2dioB1 LEU 35 HG 0.03 -0.01 0.04 -0.04 1.64 1.67 2dioB1 LEU 35 HD13 0.04 0.02 -0.18 -0.04 0.93 0.77 2dioB1 LEU 35 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2dioB1 LYS 36 H 0.05 0.24 0.08 -0.55 8.42 8.23 2dioB1 LYS 36 HA 0.08 -0.02 0.47 -0.75 4.32 4.10 2dioB1 LYS 36 HB2 0.03 0.02 0.01 -0.04 1.87 1.89 2dioB1 LYS 36 HB3 0.02 0.01 0.13 -0.04 1.79 1.91 2dioB1 LYS 36 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.37 2dioB1 LYS 36 HG3 0.01 0.06 -0.21 -0.04 1.46 1.29 2dioB1 LYS 36 HD2 0.06 -0.13 -0.02 -0.04 1.69 1.56 2dioB1 LYS 36 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.55 2dioB1 LYS 36 HE2 -0.03 0.09 -0.05 -0.04 2.99 2.95 2dioB1 LYS 36 HE3 0.00 0.02 -0.07 -0.04 2.99 2.91 2dioB1 ASN 37 H 0.03 -0.03 0.10 -0.55 8.53 8.09 2dioB1 ASN 37 HA -0.02 0.23 0.77 -0.75 4.76 5.00 2dioB1 ASN 37 HB2 -0.03 0.06 -0.10 -0.04 2.88 2.77 2dioB1 ASN 37 HB3 -0.06 -0.05 0.08 -0.04 2.79 2.71 2dioB1 ASN 37 HD21 0.02 -0.09 -0.13 -0.04 7.03 6.80 2dioB1 ASN 37 HD22 0.02 0.43 0.02 -0.04 7.74 8.16 2dioB1 ALA 38 H -0.02 -0.07 0.02 -0.55 8.40 7.78 2dioB1 ALA 38 HA -0.27 0.14 0.57 -0.75 4.34 4.03 2dioB1 ALA 38 HB3 -0.02 0.03 -0.09 -0.04 1.41 1.29 2dioB1 PHE 39 H -0.27 0.11 0.15 -0.55 8.34 7.77 2dioB1 PHE 39 HA 0.00 0.12 0.23 -0.75 4.62 4.22 2dioB1 PHE 39 HB2 0.00 -0.05 0.05 -0.04 3.15 3.12 2dioB1 PHE 39 HB3 0.00 0.00 0.06 -0.04 3.06 3.08 2dioB1 PHE 39 HD2 0.01 0.01 0.02 -0.04 7.28 7.27 2dioB1 PHE 39 HE2 0.01 -0.00 0.02 -0.04 7.38 7.36 2dioB1 PHE 39 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 2dioB1 SER 40 H 0.06 -0.07 -0.52 -0.55 8.46 7.39 2dioB1 SER 40 HA 0.05 0.08 0.40 -0.75 4.49 4.27 2dioB1 SER 40 HB2 -0.03 0.02 -0.09 -0.04 3.95 3.81 2dioB1 SER 40 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.90 2dioB1 LEU 41 H -0.02 0.10 0.05 -0.55 8.37 7.95 2dioB1 LEU 41 HA -0.05 0.17 0.38 -0.75 4.35 4.09 2dioB1 LEU 41 HB2 -0.03 -0.03 0.11 -0.04 1.64 1.65 2dioB1 LEU 41 HB3 -0.06 0.02 0.08 -0.04 1.64 1.63 2dioB1 LEU 41 HG -0.05 0.03 0.05 -0.04 1.64 1.62 2dioB1 LEU 41 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 2dioB1 LEU 41 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.83 2dioB1 PHE 43 HA 0.00 -0.04 0.12 -0.75 4.62 3.95 2dioB1 PHE 43 HB2 0.00 -0.04 -0.00 -0.04 3.15 3.06 2dioB1 PHE 43 HB3 -0.05 -0.04 -0.19 -0.04 3.06 2.73 2dioB1 PHE 43 HD2 0.10 -0.04 -0.04 -0.04 7.28 7.26 2dioB1 PHE 43 HE2 0.22 0.01 -0.08 -0.04 7.38 7.48 2dioB1 PHE 43 HZ 0.17 0.02 -0.08 -0.04 7.32 7.39 2dioB1 GLY 44 H 0.17 0.20 0.08 -0.55 8.43 8.34 2dioB1 GLY 44 HA2 0.06 0.04 0.29 -0.51 4.01 3.89 2dioB1 GLY 44 HA3 0.04 0.02 0.34 -0.51 4.01 3.90 2dioB1 LEU 45 H 0.01 0.12 0.06 -0.55 8.37 8.02 2dioB1 LEU 45 HA 0.00 0.29 0.32 -0.75 4.35 4.20 2dioB1 LEU 45 HB2 -0.00 0.15 0.17 -0.04 1.64 1.91 2dioB1 LEU 45 HB3 -0.02 -0.07 0.15 -0.04 1.64 1.67 2dioB1 LEU 45 HG -0.01 -0.02 -0.03 -0.04 1.64 1.55 2dioB1 LEU 45 HD13 0.01 0.11 0.16 -0.04 0.93 1.16 2dioB1 LEU 45 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2dioB1 GLY 46 H 0.01 0.27 0.18 -0.55 8.43 8.34 2dioB1 GLY 46 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 2dioB1 GLY 46 HA3 -0.06 0.14 0.71 -0.51 4.01 4.30 2dioB1 ASP 47 H 0.05 0.54 0.10 -0.55 8.40 8.54 2dioB1 ASP 47 HA 0.09 0.21 0.71 -0.75 4.63 4.89 2dioB1 ASP 47 HB2 0.20 0.01 0.19 -0.04 2.71 3.07 2dioB1 ASP 47 HB3 0.31 0.07 0.02 -0.04 2.70 3.07 2dioB1 LEU 48 H 0.10 0.61 0.47 -0.55 8.37 9.00 2dioB1 LEU 48 HA 0.10 0.13 0.99 -0.75 4.35 4.82 2dioB1 LEU 48 HB2 0.06 -0.01 0.18 -0.04 1.64 1.84 2dioB1 LEU 48 HB3 0.06 -0.02 0.10 -0.04 1.64 1.74 2dioB1 LEU 48 HG 0.05 0.16 -0.20 -0.04 1.64 1.61 2dioB1 LEU 48 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 2dioB1 LEU 48 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 2dioB1 VAL 49 H 0.08 0.61 0.27 -0.55 8.24 8.65 2dioB1 VAL 49 HA 0.08 0.46 1.09 -0.75 4.13 5.02 2dioB1 VAL 49 HB -0.12 -0.11 0.17 -0.04 2.12 2.03 2dioB1 VAL 49 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.74 2dioB1 VAL 49 HG23 0.08 -0.01 -0.28 -0.04 0.95 0.70 2dioB1 PRO 50 HA 0.04 0.21 0.96 -0.51 4.44 5.14 2dioB1 PRO 50 HB2 0.02 -0.01 0.09 -0.04 2.28 2.33 2dioB1 PRO 50 HB3 -0.02 0.04 0.16 -0.04 2.02 2.17 2dioB1 PRO 50 HG2 0.02 0.03 0.08 -0.04 2.03 2.13 2dioB1 PRO 50 HG3 0.03 -0.01 0.08 -0.04 2.03 2.09 2dioB1 PRO 50 HD2 0.06 0.41 0.31 -0.04 3.68 4.41 2dioB1 PRO 50 HD3 0.06 0.01 -0.15 -0.04 3.65 3.53 2dioB1 PHE 51 H -0.26 0.59 0.37 -0.55 8.34 8.48 2dioB1 PHE 51 HA -0.06 0.09 0.62 -0.75 4.62 4.51 2dioB1 PHE 51 HB2 -0.14 -0.05 -0.05 -0.04 3.15 2.88 2dioB1 PHE 51 HB3 -0.14 0.09 -0.31 -0.04 3.06 2.66 2dioB1 PHE 51 HD2 -0.21 0.09 -0.28 -0.04 7.28 6.84 2dioB1 PHE 51 HE2 -0.43 -0.02 -0.41 -0.04 7.38 6.49 2dioB1 PHE 51 HZ -1.77 -0.00 -0.31 -0.04 7.32 5.19 2dioB1 THR 52 H 0.08 0.20 0.03 -0.55 8.28 8.05 2dioB1 THR 52 HA -0.18 0.13 0.49 -0.75 4.39 4.08 2dioB1 THR 52 HB -0.17 0.02 0.18 -0.04 4.32 4.31 2dioB1 THR 52 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.07 2dioB1 ASN 53 H 0.03 0.10 0.13 -0.55 8.53 8.24 2dioB1 ASN 53 HA 0.03 0.14 0.91 -0.75 4.76 5.08 2dioB1 ASN 53 HB2 0.08 -0.04 -0.06 -0.04 2.88 2.81 2dioB1 ASN 53 HB3 0.07 0.11 -0.18 -0.04 2.79 2.75 2dioB1 ASN 53 HD21 -0.07 0.07 -0.17 -0.04 7.03 6.83 2dioB1 ASN 53 HD22 0.02 -0.02 -0.19 -0.04 7.74 7.50 2dioB1 LYS 54 H 0.05 0.45 0.37 -0.55 8.42 8.73 2dioB1 LYS 54 HA -0.06 0.26 1.01 -0.75 4.32 4.78 2dioB1 LYS 54 HB2 0.10 0.07 0.25 -0.04 1.87 2.25 2dioB1 LYS 54 HB3 -0.26 0.03 0.14 -0.04 1.79 1.65 2dioB1 LYS 54 HG2 -0.05 0.12 0.12 -0.04 1.46 1.60 2dioB1 LYS 54 HG3 -0.00 -0.13 0.08 -0.04 1.46 1.37 2dioB1 LYS 54 HD2 0.08 -0.07 0.08 -0.04 1.69 1.75 2dioB1 LYS 54 HD3 0.01 0.06 0.06 -0.04 1.68 1.77 2dioB1 LYS 54 HE2 0.00 0.06 0.02 -0.04 2.99 3.04 2dioB1 LYS 54 HE3 0.00 -0.09 -0.00 -0.04 2.99 2.86 2dioB1 LEU 55 H -0.19 0.69 0.28 -0.55 8.37 8.60 2dioB1 LEU 55 HA 0.08 0.33 1.03 -0.75 4.35 5.04 2dioB1 LEU 55 HB2 -0.08 -0.09 -0.38 -0.04 1.64 1.05 2dioB1 LEU 55 HB3 -0.17 -0.11 -0.12 -0.04 1.64 1.20 2dioB1 LEU 55 HG -0.03 0.06 -0.15 -0.04 1.64 1.48 2dioB1 LEU 55 HD13 0.20 0.04 -0.26 -0.04 0.93 0.87 2dioB1 LEU 55 HD23 -0.29 0.02 -0.19 -0.04 0.89 0.39 2dioB1 TYR 56 H 0.32 0.79 0.33 -0.55 8.29 9.17 2dioB1 TYR 56 HA 0.07 0.07 1.12 -0.75 4.56 5.07 2dioB1 TYR 56 HB2 0.16 0.01 0.07 -0.04 3.06 3.26 2dioB1 TYR 56 HB3 0.09 -0.02 0.05 -0.04 2.98 3.06 2dioB1 TYR 56 HD2 0.05 0.03 -0.32 -0.04 7.15 6.86 2dioB1 TYR 56 HE2 -0.01 0.02 -0.21 -0.04 6.85 6.61 2dioB1 THR 57 H 0.24 0.55 0.27 -0.55 8.28 8.78 2dioB1 THR 57 HA 0.22 0.17 0.59 -0.75 4.39 4.62 2dioB1 THR 57 HB 0.16 -0.00 0.16 -0.04 4.32 4.60 2dioB1 THR 57 HG23 0.17 0.09 0.08 -0.04 1.22 1.52 2dioB1 GLY 58 H 0.20 0.38 0.25 -0.55 8.43 8.71 2dioB1 GLY 58 HA2 0.45 0.04 0.19 -0.51 4.01 4.17 2dioB1 GLY 58 HA3 0.26 0.12 0.19 -0.51 4.01 4.08 2dioB1 ASP 59 H 0.18 0.04 -0.29 -0.55 8.40 7.77 2dioB1 ASP 59 HA 0.13 0.15 0.63 -0.75 4.63 4.79 2dioB1 ASP 59 HB2 0.07 0.05 0.05 -0.04 2.71 2.83 2dioB1 ASP 59 HB3 0.09 0.11 -0.28 -0.04 2.70 2.59 2dioB1 LEU 60 H 0.20 0.42 -0.65 -0.55 8.37 7.80 2dioB1 LEU 60 HA 0.09 0.11 0.21 -0.75 4.35 4.00 2dioB1 LEU 60 HB2 -0.08 0.15 -0.24 -0.04 1.64 1.44 2dioB1 LEU 60 HB3 -0.15 -0.09 0.18 -0.04 1.64 1.53 2dioB1 LEU 60 HG -0.14 0.09 -0.20 -0.04 1.64 1.35 2dioB1 LEU 60 HD13 -0.59 0.03 -0.18 -0.04 0.93 0.15 2dioB1 LEU 60 HD23 -0.29 -0.03 -0.19 -0.04 0.89 0.35 2dioB1 LYS 61 H 0.08 0.03 -0.54 -0.55 8.42 7.44 2dioB1 LYS 61 HA 0.03 0.04 0.49 -0.75 4.32 4.12 2dioB1 LYS 61 HB2 0.07 -0.03 0.01 -0.04 1.87 1.88 2dioB1 LYS 61 HB3 0.05 0.04 0.04 -0.04 1.79 1.88 2dioB1 LYS 61 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2dioB1 LYS 61 HG3 0.04 0.17 -0.08 -0.04 1.46 1.55 2dioB1 LYS 61 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.65 2dioB1 LYS 61 HD3 0.04 -0.00 0.00 -0.04 1.68 1.67 2dioB1 LYS 61 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2dioB1 LYS 61 HE3 0.03 0.07 0.01 -0.04 2.99 3.06 2dioB1 LYS 62 H 0.15 -0.01 -0.12 -0.55 8.42 7.88 2dioB1 LYS 62 HA 0.09 0.42 0.93 -0.75 4.32 5.01 2dioB1 LYS 62 HB2 0.13 -0.10 -0.10 -0.04 1.87 1.76 2dioB1 LYS 62 HB3 0.09 0.07 -0.36 -0.04 1.79 1.56 2dioB1 LYS 62 HG2 0.06 0.10 -0.44 -0.04 1.46 1.14 2dioB1 LYS 62 HG3 0.08 -0.14 -0.56 -0.04 1.46 0.80 2dioB1 LYS 62 HD2 0.10 -0.02 -0.13 -0.04 1.69 1.61 2dioB1 LYS 62 HD3 0.10 0.02 -0.33 -0.04 1.68 1.42 2dioB1 LYS 62 HE2 0.05 0.28 -0.09 -0.04 2.99 3.20 2dioB1 LYS 62 HE3 0.06 -0.08 -0.06 -0.04 2.99 2.87 2dioB1 ARG 63 H 0.03 0.74 0.38 -0.55 8.46 9.05 2dioB1 ARG 63 HA -0.32 0.09 0.87 -0.75 4.34 4.23 2dioB1 ARG 63 HB2 -0.22 0.08 0.16 -0.04 1.90 1.88 2dioB1 ARG 63 HB3 -0.29 0.06 0.33 -0.04 1.80 1.86 2dioB1 ARG 63 HG2 -0.56 0.03 0.01 -0.04 1.67 1.10 2dioB1 ARG 63 HG3 -0.23 -0.09 -0.23 -0.04 1.67 1.08 2dioB1 ARG 63 HD2 -0.74 0.07 0.17 -0.04 3.22 2.67 2dioB1 ARG 63 HD3 -0.58 0.01 0.06 -0.04 3.22 2.67 2dioB1 VAL 64 H -0.12 0.64 0.43 -0.55 8.24 8.64 2dioB1 VAL 64 HA 0.12 0.09 1.03 -0.75 4.13 4.62 2dioB1 VAL 64 HB 0.20 -0.07 0.05 -0.04 2.12 2.26 2dioB1 VAL 64 HG13 0.19 -0.00 -0.18 -0.04 0.97 0.94 2dioB1 VAL 64 HG23 -0.27 0.05 -0.24 -0.04 0.95 0.44 2dioB1 GLY 65 H -0.12 0.40 0.34 -0.55 8.43 8.49 2dioB1 GLY 65 HA2 0.07 0.23 0.63 -0.51 4.01 4.42 2dioB1 GLY 65 HA3 0.01 0.16 0.51 -0.51 4.01 4.18 2dioB1 ILE 66 H 0.03 0.21 0.33 -0.55 8.25 8.27 2dioB1 ILE 66 HA -0.05 0.15 1.12 -0.75 4.18 4.65 2dioB1 ILE 66 HB -0.04 0.23 0.17 -0.04 1.89 2.21 2dioB1 ILE 66 HG12 -0.03 -0.17 -0.11 -0.04 1.49 1.15 2dioB1 ILE 66 HG13 0.07 -0.05 -0.35 -0.04 1.21 0.84 2dioB1 ILE 66 HG23 -0.04 0.03 -0.23 -0.04 0.93 0.65 2dioB1 ILE 66 HD13 -0.18 0.01 -0.13 -0.04 0.88 0.54 2dioB1 THR 67 H -0.04 0.52 0.28 -0.55 8.28 8.50 2dioB1 THR 67 HA -0.15 0.32 1.13 -0.75 4.39 4.93 2dioB1 THR 67 HB -0.07 0.00 -0.00 -0.04 4.32 4.21 2dioB1 THR 67 HG23 -0.37 0.01 -0.13 -0.04 1.22 0.69 2dioB1 ALA 68 H -0.13 0.39 0.25 -0.55 8.40 8.37 2dioB1 ALA 68 HA -0.40 0.27 0.90 -0.75 4.34 4.36 2dioB1 ALA 68 HB3 -0.06 0.01 -0.09 -0.04 1.41 1.23 2dioB1 GLY 69 H -0.75 0.58 0.38 -0.55 8.43 8.09 2dioB1 GLY 69 HA2 -0.16 0.04 0.47 -0.51 4.01 3.85 2dioB1 GLY 69 HA3 -0.18 0.13 0.73 -0.51 4.01 4.17 2dioB1 LEU 70 H 0.06 0.63 0.34 -0.55 8.37 8.86 2dioB1 LEU 70 HA 0.11 0.17 0.90 -0.75 4.35 4.77 2dioB1 LEU 70 HB2 0.02 0.01 -0.08 -0.04 1.64 1.55 2dioB1 LEU 70 HB3 0.07 -0.00 0.14 -0.04 1.64 1.81 2dioB1 LEU 70 HG 0.09 -0.00 -0.39 -0.04 1.64 1.30 2dioB1 LEU 70 HD13 0.06 -0.00 -0.14 -0.04 0.93 0.80 2dioB1 LEU 70 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 2dioB1 CYS 71 H 0.15 0.68 0.21 -0.55 8.50 8.99 2dioB1 CYS 71 HA 0.09 0.16 0.88 -0.75 4.58 4.96 2dioB1 CYS 71 HB2 -0.30 0.12 0.14 -0.04 2.97 2.90 2dioB1 CYS 71 HB3 -0.38 -0.02 -0.14 -0.04 2.97 2.39 2dioB1 VAL 72 H 0.17 0.82 0.29 -0.55 8.24 8.97 2dioB1 VAL 72 HA 0.12 0.15 0.89 -0.75 4.13 4.53 2dioB1 VAL 72 HB 0.10 -0.01 0.19 -0.04 2.12 2.36 2dioB1 VAL 72 HG13 0.06 0.02 -0.12 -0.04 0.97 0.89 2dioB1 VAL 72 HG23 0.08 0.00 -0.08 -0.04 0.95 0.92 2dioB1 VAL 73 H 0.11 0.64 0.25 -0.55 8.24 8.68 2dioB1 VAL 73 HA -0.21 0.04 0.46 -0.75 4.13 3.67 2dioB1 VAL 73 HB 0.03 0.08 0.10 -0.04 2.12 2.28 2dioB1 VAL 73 HG13 -0.13 -0.04 -0.46 -0.04 0.97 0.31 2dioB1 VAL 73 HG23 -0.16 0.00 -0.12 -0.04 0.95 0.63 2dioB1 ILE 74 H -0.16 0.71 0.41 -0.55 8.25 8.66 2dioB1 ILE 74 HA -0.01 0.13 0.91 -0.75 4.18 4.46 2dioB1 ILE 74 HB -0.04 0.05 0.02 -0.04 1.89 1.87 2dioB1 ILE 74 HG12 0.03 0.04 -0.15 -0.04 1.49 1.36 2dioB1 ILE 74 HG13 0.03 -0.02 -0.18 -0.04 1.21 1.01 2dioB1 ILE 74 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2dioB1 ILE 74 HD13 0.03 0.02 -0.10 -0.04 0.88 0.79 2dioB1 GLU 75 H -0.12 0.41 0.28 -0.55 8.60 8.62 2dioB1 GLU 75 HA 0.00 0.01 0.56 -0.75 4.29 4.11 2dioB1 GLU 75 HB2 -0.00 0.07 0.16 -0.04 2.09 2.27 2dioB1 GLU 75 HB3 -0.01 0.11 -0.19 -0.04 1.99 1.86 2dioB1 GLU 75 HG2 -0.05 -0.16 -0.03 -0.04 2.34 2.06 2dioB1 GLU 75 HG3 -0.04 0.12 -0.33 -0.04 2.34 2.05 2dioB1 HIS 76 H 0.10 0.13 0.21 -0.55 8.41 8.31 2dioB1 HIS 76 HA -0.05 0.12 0.91 -0.75 4.63 4.86 2dioB1 HIS 76 HB2 0.02 0.41 0.21 -0.04 3.26 3.86 2dioB1 HIS 76 HB3 -0.00 -0.09 0.18 -0.04 3.20 3.24 2dioB1 HIS 76 HD2 -0.02 -0.07 -0.06 -0.04 6.97 6.78 2dioB1 HIS 76 HE1 -0.00 -0.01 -0.14 -0.04 7.75 7.56 2dioB1 VAL 77 H -0.65 0.81 0.13 -0.55 8.24 7.99 2dioB1 VAL 77 HA -0.22 0.20 0.85 -0.75 4.13 4.20 2dioB1 VAL 77 HB -0.40 -0.04 -0.06 -0.04 2.12 1.57 2dioB1 VAL 77 HG13 -0.35 -0.02 -0.10 -0.04 0.97 0.46 2dioB1 VAL 77 HG23 -0.04 0.02 -0.35 -0.04 0.95 0.54 2dioB1 PRO 78 HA -0.14 0.10 0.45 -0.51 4.44 4.35 2dioB1 PRO 78 HB2 -0.03 0.07 -0.02 -0.04 2.28 2.25 2dioB1 PRO 78 HB3 0.06 0.06 0.09 -0.04 2.02 2.19 2dioB1 PRO 78 HG2 -0.07 -0.03 0.10 -0.04 2.03 1.99 2dioB1 PRO 78 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 2dioB1 PRO 78 HD2 -0.13 0.19 0.17 -0.04 3.68 3.86 2dioB1 PRO 78 HD3 -0.06 0.15 -0.15 -0.04 3.65 3.56 2dioB1 GLU 79 H -0.15 0.14 -0.17 -0.55 8.60 7.86 2dioB1 GLU 79 HA -0.09 0.11 0.28 -0.75 4.29 3.84 2dioB1 GLU 79 HB2 -0.10 0.05 0.08 -0.04 2.09 2.08 2dioB1 GLU 79 HB3 -0.08 0.00 0.07 -0.04 1.99 1.94 2dioB1 GLU 79 HG2 -0.19 0.02 -0.15 -0.04 2.34 1.97 2dioB1 GLU 79 HG3 -0.10 0.03 -0.04 -0.04 2.34 2.19 2dioB1 LYS 80 H -0.30 0.27 -0.65 -0.55 8.42 7.18 2dioB1 LYS 80 HA -0.22 0.21 0.80 -0.75 4.32 4.36 2dioB1 LYS 80 HB2 -0.99 -0.02 -0.09 -0.04 1.87 0.72 2dioB1 LYS 80 HB3 -0.84 0.02 0.03 -0.04 1.79 0.96 2dioB1 LYS 80 HG2 -0.37 -0.13 -0.42 -0.04 1.46 0.49 2dioB1 LYS 80 HG3 -0.78 -0.03 -0.13 -0.04 1.46 0.48 2dioB1 LYS 80 HD2 -0.20 0.04 -0.02 -0.04 1.69 1.47 2dioB1 LYS 80 HD3 -0.18 0.15 -0.07 -0.04 1.68 1.54 2dioB1 LYS 80 HE2 -0.12 -0.03 -0.09 -0.04 2.99 2.71 2dioB1 LYS 80 HE3 -0.10 -0.03 -0.08 -0.04 2.99 2.74 2dioB1 LYS 81 H -0.18 0.36 -0.09 -0.55 8.42 7.96 2dioB1 LYS 81 HA -0.06 -0.00 0.37 -0.75 4.32 3.87 2dioB1 LYS 81 HB2 -0.04 0.10 0.22 -0.04 1.87 2.11 2dioB1 LYS 81 HB3 0.00 -0.04 0.16 -0.04 1.79 1.87 2dioB1 LYS 81 HG2 -0.03 0.05 0.05 -0.04 1.46 1.48 2dioB1 LYS 81 HG3 -0.06 -0.02 -0.28 -0.04 1.46 1.07 2dioB1 LYS 81 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.58 2dioB1 LYS 81 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2dioB1 LYS 81 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2dioB1 LYS 81 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2dioB1 GLY 82 H -0.29 0.36 -0.03 -0.55 8.43 7.92 2dioB1 GLY 82 HA2 -0.03 0.16 0.42 -0.51 4.01 4.04 2dioB1 GLY 82 HA3 0.09 0.02 0.24 -0.51 4.01 3.85 2dioB1 GLU 83 H -0.05 0.13 0.21 -0.55 8.60 8.35 2dioB1 GLU 83 HA -0.10 0.17 0.98 -0.75 4.29 4.59 2dioB1 GLU 83 HB2 -0.69 -0.04 -0.13 -0.04 2.09 1.19 2dioB1 GLU 83 HB3 -0.52 0.09 -0.02 -0.04 1.99 1.50 2dioB1 GLU 83 HG2 0.04 -0.07 -0.08 -0.04 2.34 2.19 2dioB1 GLU 83 HG3 0.12 0.06 -0.10 -0.04 2.34 2.38 2dioB1 ARG 84 H -0.18 0.67 0.30 -0.55 8.46 8.70 2dioB1 ARG 84 HA -0.18 0.22 1.08 -0.75 4.34 4.70 2dioB1 ARG 84 HB2 -0.00 -0.00 0.05 -0.04 1.90 1.90 2dioB1 ARG 84 HB3 -0.07 -0.06 0.18 -0.04 1.80 1.81 2dioB1 ARG 84 HG2 -0.03 -0.00 -0.41 -0.04 1.67 1.18 2dioB1 ARG 84 HG3 -0.02 0.05 -0.01 -0.04 1.67 1.64 2dioB1 ARG 84 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.05 2dioB1 ARG 84 HD3 0.01 0.02 -0.11 -0.04 3.22 3.10 2dioB1 PHE 85 H -0.00 0.85 0.31 -0.55 8.34 8.94 2dioB1 PHE 85 HA -0.03 0.21 0.96 -0.75 4.62 4.99 2dioB1 PHE 85 HB2 0.10 -0.03 0.02 -0.04 3.15 3.19 2dioB1 PHE 85 HB3 0.03 -0.01 -0.08 -0.04 3.06 2.95 2dioB1 PHE 85 HD2 -0.26 0.06 -0.35 -0.04 7.28 6.69 2dioB1 PHE 85 HE2 -0.38 0.01 -0.16 -0.04 7.38 6.80 2dioB1 PHE 85 HZ -0.62 0.04 -0.13 -0.04 7.32 6.57 2dioB1 GLU 86 H 0.17 0.68 0.28 -0.55 8.60 9.19 2dioB1 GLU 86 HA 0.14 0.17 0.74 -0.75 4.29 4.59 2dioB1 GLU 86 HB2 0.08 -0.00 0.04 -0.04 2.09 2.16 2dioB1 GLU 86 HB3 0.10 -0.01 0.15 -0.04 1.99 2.19 2dioB1 GLU 86 HG2 0.08 -0.01 -0.04 -0.04 2.34 2.33 2dioB1 GLU 86 HG3 0.11 0.03 -0.20 -0.04 2.34 2.23 2dioB1 ALA 87 H 0.19 0.76 0.29 -0.55 8.40 9.10 2dioB1 ALA 87 HA 0.19 0.29 1.01 -0.75 4.34 5.08 2dioB1 ALA 87 HB3 0.25 -0.01 -0.14 -0.04 1.41 1.47 2dioB1 THR 88 H 0.24 0.70 0.35 -0.55 8.28 9.02 2dioB1 THR 88 HA 0.18 0.27 0.96 -0.75 4.39 5.06 2dioB1 THR 88 HB 0.12 -0.05 0.29 -0.04 4.32 4.63 2dioB1 THR 88 HG23 0.08 0.01 -0.02 -0.04 1.22 1.24 2dioB1 TYR 89 H 0.12 0.54 0.26 -0.55 8.29 8.65 2dioB1 TYR 89 HA -0.05 0.18 0.85 -0.75 4.56 4.78 2dioB1 TYR 89 HB2 -0.26 0.04 -0.18 -0.04 3.06 2.62 2dioB1 TYR 89 HB3 -0.04 -0.03 -0.39 -0.04 2.98 2.48 2dioB1 TYR 89 HD2 -0.14 -0.05 -0.35 -0.04 7.15 6.57 2dioB1 TYR 89 HE2 -0.28 0.01 -0.26 -0.04 6.85 6.27 2dioB1 SER 90 H 0.02 0.60 0.37 -0.55 8.46 8.90 2dioB1 SER 90 HA -0.01 0.26 1.04 -0.75 4.49 5.02 2dioB1 SER 90 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.91 2dioB1 SER 90 HB3 -0.32 0.03 -0.01 -0.04 3.93 3.59 2dioB1 PHE 91 H 0.13 0.65 0.33 -0.55 8.34 8.90 2dioB1 PHE 91 HA -0.14 0.21 0.88 -0.75 4.62 4.82 2dioB1 PHE 91 HB2 -0.14 -0.07 0.17 -0.04 3.15 3.08 2dioB1 PHE 91 HB3 -0.29 0.04 -0.05 -0.04 3.06 2.72 2dioB1 PHE 91 HD2 -0.17 0.07 -0.16 -0.04 7.28 6.97 2dioB1 PHE 91 HE2 -1.03 0.00 -0.24 -0.04 7.38 6.07 2dioB1 PHE 91 HZ -0.80 -0.00 -0.23 -0.04 7.32 6.24 2dioB1 TYR 92 H -0.00 0.78 0.31 -0.55 8.29 8.83 2dioB1 TYR 92 HA 0.17 0.16 0.91 -0.75 4.56 5.05 2dioB1 TYR 92 HB2 -0.06 -0.06 0.20 -0.04 3.06 3.10 2dioB1 TYR 92 HB3 0.01 -0.04 0.05 -0.04 2.98 2.95 2dioB1 TYR 92 HD2 -0.01 0.09 -0.16 -0.04 7.15 7.02 2dioB1 TYR 92 HE2 -0.18 0.02 -0.13 -0.04 6.85 6.52 2dioB1 PHE 93 H 0.43 0.75 0.25 -0.55 8.34 9.21 2dioB1 PHE 93 HA 0.18 0.15 0.62 -0.75 4.62 4.82 2dioB1 PHE 93 HB2 0.39 0.08 -0.04 -0.04 3.15 3.54 2dioB1 PHE 93 HB3 0.40 -0.07 0.11 -0.04 3.06 3.45 2dioB1 PHE 93 HD2 0.01 0.04 -0.17 -0.04 7.28 7.11 2dioB1 PHE 93 HE2 -0.32 0.01 -0.17 -0.04 7.38 6.86 2dioB1 PHE 93 HZ -0.45 0.00 -0.20 -0.04 7.32 6.64 2dioB1 GLY 94 H 0.18 0.03 -0.03 -0.55 8.43 8.06 2dioB1 GLY 94 HA2 0.06 0.15 0.42 -0.51 4.01 4.13 2dioB1 GLY 94 HA3 0.08 0.08 0.32 -0.51 4.01 3.97 2dioB1 ASP 95 H -0.09 0.37 0.20 -0.55 8.40 8.34 2dioB1 ASP 95 HA 0.01 0.08 0.51 -0.75 4.63 4.48 2dioB1 ASP 95 HB2 -0.19 0.04 0.09 -0.04 2.71 2.61 2dioB1 ASP 95 HB3 -0.10 -0.03 0.06 -0.04 2.70 2.59 2dioB1 TYR 96 H -0.05 0.38 -0.10 -0.55 8.29 7.98 2dioB1 TYR 96 HA -0.02 0.02 0.63 -0.75 4.56 4.43 2dioB1 TYR 96 HB2 0.21 0.19 0.09 -0.04 3.06 3.52 2dioB1 TYR 96 HB3 -0.15 -0.08 0.06 -0.04 2.98 2.77 2dioB1 TYR 96 HD2 0.06 0.05 0.07 -0.04 7.15 7.29 2dioB1 TYR 96 HE2 0.03 -0.01 0.00 -0.04 6.85 6.83 2dioB1 GLY 97 H 0.26 0.39 -0.44 -0.55 8.43 8.09 2dioB1 GLY 97 HA2 0.25 0.00 0.17 -0.51 4.01 3.93 2dioB1 GLY 97 HA3 0.24 0.28 0.89 -0.51 4.01 4.90 2dioB1 HIS 98 H 0.14 0.22 0.22 -0.55 8.41 8.44 2dioB1 HIS 98 HA 0.06 0.23 0.86 -0.75 4.63 5.03 2dioB1 HIS 98 HB2 -0.78 0.16 0.05 -0.04 3.26 2.65 2dioB1 HIS 98 HB3 -0.16 -0.06 -0.27 -0.04 3.20 2.68 2dioB1 HIS 98 HD2 -0.23 0.12 -0.48 -0.04 6.97 6.32 2dioB1 HIS 98 HE1 0.05 0.03 -0.22 -0.04 7.75 7.56 2dioB1 LEU 99 H -0.14 0.54 0.36 -0.55 8.37 8.58 2dioB1 LEU 99 HA -0.38 0.23 1.02 -0.75 4.35 4.47 2dioB1 LEU 99 HB2 -0.47 -0.07 0.08 -0.04 1.64 1.14 2dioB1 LEU 99 HB3 -0.34 0.07 -0.04 -0.04 1.64 1.28 2dioB1 LEU 99 HG -1.71 -0.05 -0.28 -0.04 1.64 -0.44 2dioB1 LEU 99 HD13 -1.58 -0.00 -0.13 -0.04 0.93 -0.82 2dioB1 LEU 99 HD23 -0.38 0.03 -0.05 -0.04 0.89 0.45 2dioB1 SER 100 H -0.09 0.78 0.37 -0.55 8.46 8.98 2dioB1 SER 100 HA 0.07 0.21 1.14 -0.75 4.49 5.15 2dioB1 SER 100 HB2 0.06 0.00 -0.00 -0.04 3.95 3.97 2dioB1 SER 100 HB3 0.08 0.04 0.01 -0.04 3.93 4.02 2dioB1 VAL 101 H -0.01 0.67 0.41 -0.55 8.24 8.76 2dioB1 VAL 101 HA 0.03 0.22 1.08 -0.75 4.13 4.72 2dioB1 VAL 101 HB 0.00 0.01 -0.05 -0.04 2.12 2.04 2dioB1 VAL 101 HG13 0.05 -0.02 -0.40 -0.04 0.97 0.56 2dioB1 VAL 101 HG23 -0.35 0.02 -0.22 -0.04 0.95 0.35 2dioB1 GLN 102 H 0.06 0.54 0.33 -0.55 8.47 8.85 2dioB1 GLN 102 HA 0.12 0.35 0.86 -0.75 4.36 4.93 2dioB1 GLN 102 HB2 0.07 0.02 0.01 -0.04 2.15 2.20 2dioB1 GLN 102 HB3 0.07 -0.04 0.12 -0.04 2.02 2.13 2dioB1 GLN 102 HG2 0.07 -0.03 0.01 -0.04 2.40 2.40 2dioB1 GLN 102 HG3 0.08 -0.03 -0.08 -0.04 2.39 2.32 2dioB1 GLN 102 HE21 0.10 -0.03 -0.16 -0.04 6.97 6.83 2dioB1 GLN 102 HE22 0.09 -0.05 -0.04 -0.04 7.69 7.64 2dioB1 GLY 103 H 0.15 0.53 0.35 -0.55 8.43 8.92 2dioB1 GLY 103 HA2 0.10 0.03 0.34 -0.51 4.01 3.97 2dioB1 GLY 103 HA3 0.12 0.11 0.87 -0.51 4.01 4.59 2dioB1 PRO 104 HA 0.13 0.26 0.62 -0.51 4.44 4.94 2dioB1 PRO 104 HB2 0.05 0.01 -0.00 -0.04 2.28 2.29 2dioB1 PRO 104 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 2dioB1 PRO 104 HG2 0.09 -0.04 0.14 -0.04 2.03 2.18 2dioB1 PRO 104 HG3 0.08 0.03 0.16 -0.04 2.03 2.26 2dioB1 PRO 104 HD2 0.12 0.25 0.28 -0.04 3.68 4.29 2dioB1 PRO 104 HD3 0.09 0.08 0.32 -0.04 3.65 4.10 2dioB1 TYR 105 H 0.23 0.46 0.16 -0.55 8.29 8.60 2dioB1 TYR 105 HA 0.02 0.17 0.55 -0.75 4.56 4.54 2dioB1 TYR 105 HB2 0.04 0.04 -0.05 -0.04 3.06 3.05 2dioB1 TYR 105 HB3 0.07 -0.08 0.03 -0.04 2.98 2.96 2dioB1 TYR 105 HD2 -0.23 -0.00 -0.13 -0.04 7.15 6.76 2dioB1 TYR 105 HE2 -0.16 0.03 -0.17 -0.04 6.85 6.51 2dioB1 LEU 106 H -0.10 0.32 0.00 -0.55 8.37 8.05 2dioB1 LEU 106 HA -0.42 0.24 1.02 -0.75 4.35 4.44 2dioB1 LEU 106 HB2 -0.39 0.25 0.13 -0.04 1.64 1.59 2dioB1 LEU 106 HB3 -1.23 -0.13 0.03 -0.04 1.64 0.28 2dioB1 LEU 106 HG -0.26 -0.01 0.00 -0.04 1.64 1.33 2dioB1 LEU 106 HD13 -0.07 0.00 -0.29 -0.04 0.93 0.53 2dioB1 LEU 106 HD23 -0.14 0.03 -0.06 -0.04 0.89 0.68 2dioB1 THR 107 H -0.43 0.50 0.27 -0.55 8.28 8.07 2dioB1 THR 107 HA -0.36 0.10 0.29 -0.75 4.39 3.66 2dioB1 THR 107 HB -0.63 0.05 0.15 -0.04 4.32 3.84 2dioB1 THR 107 HG23 -0.10 0.03 0.01 -0.04 1.22 1.12 2dioB1 TYR 108 H -0.80 -0.03 -0.44 -0.55 8.29 6.47 2dioB1 TYR 108 HA -0.09 0.23 0.66 -0.75 4.56 4.61 2dioB1 TYR 108 HB2 -0.08 0.06 0.08 -0.04 3.06 3.09 2dioB1 TYR 108 HB3 -0.13 0.10 -0.15 -0.04 2.98 2.76 2dioB1 TYR 108 HD2 -0.12 -0.06 -0.20 -0.04 7.15 6.73 2dioB1 TYR 108 HE2 -0.11 -0.01 -0.23 -0.04 6.85 6.46 2dioB1 GLU 109 H -0.38 0.33 -0.12 -0.55 8.60 7.88 2dioB1 GLU 109 HA -0.03 0.09 0.58 -0.75 4.29 4.18 2dioB1 GLU 109 HB2 0.02 -0.02 0.13 -0.04 2.09 2.17 2dioB1 GLU 109 HB3 0.12 0.07 -0.38 -0.04 1.99 1.75 2dioB1 GLU 109 HG2 -0.41 -0.17 -0.11 -0.04 2.34 1.60 2dioB1 GLU 109 HG3 -0.10 0.31 -0.25 -0.04 2.34 2.26 2dioB1 ASP 110 H -0.03 0.08 0.18 -0.55 8.40 8.08 2dioB1 ASP 110 HA -0.07 0.18 0.65 -0.75 4.63 4.63 2dioB1 ASP 110 HB2 -0.03 -0.06 0.11 -0.04 2.71 2.70 2dioB1 ASP 110 HB3 -0.12 0.07 0.14 -0.04 2.70 2.75 2dioB1 SER 111 H -0.12 0.47 0.44 -0.55 8.46 8.71 2dioB1 SER 111 HA 0.04 0.13 0.79 -0.75 4.49 4.70 2dioB1 SER 111 HB2 0.06 0.02 0.13 -0.04 3.95 4.12 2dioB1 SER 111 HB3 -0.01 -0.01 -0.09 -0.04 3.93 3.78 2dioB1 PHE 112 H 0.24 0.17 0.23 -0.55 8.34 8.43 2dioB1 PHE 112 HA 0.01 0.32 1.20 -0.75 4.62 5.39 2dioB1 PHE 112 HB2 0.00 -0.05 0.10 -0.04 3.15 3.16 2dioB1 PHE 112 HB3 0.00 0.04 -0.07 -0.04 3.06 3.00 2dioB1 PHE 112 HD2 0.00 -0.04 -0.23 -0.04 7.28 6.97 2dioB1 PHE 112 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.26 2dioB1 PHE 112 HZ -0.03 0.00 -0.05 -0.04 7.32 7.20 2dioB1 LEU 113 H 0.08 0.64 0.31 -0.55 8.37 8.84 2dioB1 LEU 113 HA 0.12 0.19 1.08 -0.75 4.35 4.98 2dioB1 LEU 113 HB2 0.06 -0.04 -0.08 -0.04 1.64 1.54 2dioB1 LEU 113 HB3 0.09 0.03 -0.19 -0.04 1.64 1.52 2dioB1 LEU 113 HG 0.15 0.07 -0.33 -0.04 1.64 1.49 2dioB1 LEU 113 HD13 0.15 -0.02 -0.23 -0.04 0.93 0.79 2dioB1 LEU 113 HD23 0.26 -0.02 -0.39 -0.04 0.89 0.71 2dioB1 ALA 114 H 0.08 0.60 0.40 -0.55 8.40 8.94 2dioB1 ALA 114 HA 0.07 0.14 0.83 -0.75 4.34 4.63 2dioB1 ALA 114 HB3 0.06 0.02 0.15 -0.04 1.41 1.60 2dioB1 ILE 115 H 0.08 0.67 0.28 -0.55 8.25 8.72 2dioB1 ILE 115 HA 0.05 0.19 0.94 -0.75 4.18 4.61 2dioB1 ILE 115 HB 0.07 -0.07 -0.18 -0.04 1.89 1.67 2dioB1 ILE 115 HG12 0.15 0.00 -0.26 -0.04 1.49 1.34 2dioB1 ILE 115 HG13 0.08 -0.07 -0.45 -0.04 1.21 0.73 2dioB1 ILE 115 HG23 0.01 0.02 -0.25 -0.04 0.93 0.67 2dioB1 ILE 115 HD13 0.14 -0.00 -0.36 -0.04 0.88 0.62 2dioB1 THR 116 H 0.04 0.54 0.20 -0.55 8.28 8.51 2dioB1 THR 116 HA 0.05 0.10 0.41 -0.75 4.39 4.20 2dioB1 THR 116 HB 0.04 -0.02 0.02 -0.04 4.32 4.32 2dioB1 THR 116 HG23 0.05 -0.00 -0.14 -0.04 1.22 1.09 2dioB1 GLY 117 H 0.01 0.22 0.05 -0.55 8.43 8.16 2dioB1 GLY 117 HA2 0.03 0.39 0.25 -0.51 4.01 4.17 2dioB1 GLY 117 HA3 0.01 0.07 0.68 -0.51 4.01 4.26 2dioB1 GLY 118 H -0.04 0.19 0.25 -0.55 8.43 8.28 2dioB1 GLY 118 HA2 -0.43 0.09 0.69 -0.51 4.01 3.85 2dioB1 GLY 118 HA3 -0.12 0.17 0.39 -0.51 4.01 3.94 2dioB1 ALA 119 H -0.18 0.50 0.27 -0.55 8.40 8.44 2dioB1 ALA 119 HA 0.01 0.14 0.57 -0.75 4.34 4.31 2dioB1 ALA 119 HB3 0.15 0.00 0.01 -0.04 1.41 1.53 2dioB1 GLY 120 H 0.05 0.15 0.17 -0.55 8.43 8.25 2dioB1 GLY 120 HA2 0.02 0.06 0.38 -0.51 4.01 3.95 2dioB1 GLY 120 HA3 0.05 0.26 0.71 -0.51 4.01 4.52 2dioB1 ILE 121 H -0.12 0.67 0.39 -0.55 8.25 8.64 2dioB1 ILE 121 HA -0.20 0.04 0.55 -0.75 4.18 3.81 2dioB1 ILE 121 HB -0.43 -0.00 0.11 -0.04 1.89 1.52 2dioB1 ILE 121 HG12 -0.70 0.16 0.09 -0.04 1.49 0.99 2dioB1 ILE 121 HG13 -1.93 0.02 -0.28 -0.04 1.21 -1.02 2dioB1 ILE 121 HG23 -0.07 0.01 0.14 -0.04 0.93 0.97 2dioB1 ILE 121 HD13 -0.83 -0.02 -0.01 -0.04 0.88 -0.01 2dioB1 PHE 122 H -0.17 0.34 -0.40 -0.55 8.34 7.56 2dioB1 PHE 122 HA -0.16 0.21 0.66 -0.75 4.62 4.57 2dioB1 PHE 122 HB2 -0.23 0.10 0.13 -0.04 3.15 3.10 2dioB1 PHE 122 HB3 -0.24 -0.05 0.09 -0.04 3.06 2.83 2dioB1 PHE 122 HD2 -0.25 0.03 -0.16 -0.04 7.28 6.85 2dioB1 PHE 122 HE2 -0.51 0.00 -0.23 -0.04 7.38 6.60 2dioB1 PHE 122 HZ -1.20 -0.01 -0.14 -0.04 7.32 5.93 2dioB1 GLU 123 H -0.04 0.48 -0.64 -0.55 8.60 7.85 2dioB1 GLU 123 HA 0.00 0.08 0.19 -0.75 4.29 3.80 2dioB1 GLU 123 HB2 -0.00 -0.08 0.11 -0.04 2.09 2.07 2dioB1 GLU 123 HB3 -0.02 0.06 0.05 -0.04 1.99 2.03 2dioB1 GLU 123 HG2 0.01 -0.02 0.09 -0.04 2.34 2.37 2dioB1 GLU 123 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 2dioB1 GLY 124 H 0.02 0.09 0.18 -0.55 8.43 8.17 2dioB1 GLY 124 HA2 0.05 -0.04 0.33 -0.51 4.01 3.84 2dioB1 GLY 124 HA3 0.05 0.16 0.52 -0.51 4.01 4.23 2dioB1 ALA 125 H 0.04 0.35 -0.31 -0.55 8.40 7.93 2dioB1 ALA 125 HA 0.03 0.22 0.32 -0.75 4.34 4.16 2dioB1 ALA 125 HB3 0.00 -0.05 -0.04 -0.04 1.41 1.28 2dioB1 TYR 126 H -0.11 0.52 0.38 -0.55 8.29 8.53 2dioB1 TYR 126 HA 0.01 0.19 0.31 -0.75 4.56 4.31 2dioB1 TYR 126 HB2 0.01 -0.09 0.23 -0.04 3.06 3.17 2dioB1 TYR 126 HB3 0.00 0.12 0.04 -0.04 2.98 3.10 2dioB1 TYR 126 HD2 0.00 0.14 -0.10 -0.04 7.15 7.15 2dioB1 TYR 126 HE2 -0.00 -0.02 -0.09 -0.04 6.85 6.70 2dioB1 GLY 127 H 0.20 0.25 0.30 -0.55 8.43 8.63 2dioB1 GLY 127 HA2 0.04 -0.02 0.41 -0.51 4.01 3.93 2dioB1 GLY 127 HA3 -0.02 0.45 1.23 -0.51 4.01 5.16 2dioB1 GLN 128 H 0.11 0.34 0.35 -0.55 8.47 8.73 2dioB1 GLN 128 HA 0.10 0.16 0.92 -0.75 4.36 4.77 2dioB1 GLN 128 HB2 0.20 0.08 0.10 -0.04 2.15 2.49 2dioB1 GLN 128 HB3 0.06 -0.01 -0.04 -0.04 2.02 1.99 2dioB1 GLN 128 HG2 0.03 -0.05 0.08 -0.04 2.40 2.43 2dioB1 GLN 128 HG3 0.21 -0.00 -0.13 -0.04 2.39 2.42 2dioB1 GLN 128 HE21 -0.33 -0.00 -0.03 -0.04 6.97 6.56 2dioB1 GLN 128 HE22 -0.22 -0.01 -0.01 -0.04 7.69 7.41 2dioB1 VAL 129 H 0.09 0.71 0.30 -0.55 8.24 8.80 2dioB1 VAL 129 HA -0.09 0.24 1.04 -0.75 4.13 4.57 2dioB1 VAL 129 HB -0.73 -0.02 -0.19 -0.04 2.12 1.15 2dioB1 VAL 129 HG13 -0.24 -0.00 -0.17 -0.04 0.97 0.51 2dioB1 VAL 129 HG23 -1.30 0.03 -0.36 -0.04 0.95 -0.72 2dioB1 LYS 130 H -0.16 0.64 0.30 -0.55 8.42 8.65 2dioB1 LYS 130 HA -0.92 0.22 0.97 -0.75 4.32 3.83 2dioB1 LYS 130 HB2 -0.54 -0.00 0.14 -0.04 1.87 1.43 2dioB1 LYS 130 HB3 -0.28 -0.09 0.18 -0.04 1.79 1.57 2dioB1 LYS 130 HG2 -0.33 -0.00 -0.22 -0.04 1.46 0.86 2dioB1 LYS 130 HG3 -0.86 0.08 0.03 -0.04 1.46 0.67 2dioB1 LYS 130 HD2 -0.13 -0.01 -0.06 -0.04 1.69 1.45 2dioB1 LYS 130 HD3 -0.16 -0.02 -0.03 -0.04 1.68 1.43 2dioB1 LYS 130 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2dioB1 LYS 130 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 2dioB1 LEU 131 H -0.31 0.80 0.40 -0.55 8.37 8.72 2dioB1 LEU 131 HA -0.57 0.14 0.85 -0.75 4.35 4.01 2dioB1 LEU 131 HB2 0.04 -0.01 -0.09 -0.04 1.64 1.54 2dioB1 LEU 131 HB3 -0.05 0.01 0.14 -0.04 1.64 1.70 2dioB1 LEU 131 HG -0.48 -0.00 -0.16 -0.04 1.64 0.96 2dioB1 LEU 131 HD13 0.09 0.00 -0.12 -0.04 0.93 0.86 2dioB1 LEU 131 HD23 -0.02 -0.00 -0.40 -0.04 0.89 0.42 2dioB1 GLN 132 H -0.38 0.66 0.21 -0.55 8.47 8.42 2dioB1 GLN 132 HA -0.08 0.11 0.98 -0.75 4.36 4.61 2dioB1 GLN 132 HB2 0.07 0.05 0.16 -0.04 2.15 2.38 2dioB1 GLN 132 HB3 0.02 0.04 -0.02 -0.04 2.02 2.02 2dioB1 GLN 132 HG2 -0.07 0.00 -0.07 -0.04 2.40 2.22 2dioB1 GLN 132 HG3 -0.12 -0.05 -0.34 -0.04 2.39 1.84 2dioB1 GLN 132 HE21 0.04 -0.00 -0.04 -0.04 6.97 6.93 2dioB1 GLN 132 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2dioB1 GLN 133 H 0.00 0.19 0.01 -0.55 8.47 8.12 2dioB1 GLN 133 HA 0.02 0.07 0.74 -0.75 4.36 4.45 2dioB1 GLN 133 HB2 0.17 -0.01 -0.05 -0.04 2.15 2.22 2dioB1 GLN 133 HB3 0.08 0.05 -0.02 -0.04 2.02 2.09 2dioB1 GLN 133 HG2 0.14 -0.04 -0.50 -0.04 2.40 1.96 2dioB1 GLN 133 HG3 0.18 0.01 -0.16 -0.04 2.39 2.37 2dioB1 GLN 133 HE21 0.02 0.32 0.14 -0.04 6.97 7.41 2dioB1 GLN 133 HE22 0.11 -0.07 -0.11 -0.04 7.69 7.58 2dioB1 LEU 134 H 0.07 0.66 0.36 -0.55 8.37 8.91 2dioB1 LEU 134 HA 0.05 0.14 0.70 -0.75 4.35 4.49 2dioB1 LEU 134 HB2 0.09 0.04 -0.11 -0.04 1.64 1.62 2dioB1 LEU 134 HB3 0.06 -0.09 -0.36 -0.04 1.64 1.21 2dioB1 LEU 134 HG 0.10 0.02 -0.26 -0.04 1.64 1.46 2dioB1 LEU 134 HD13 0.23 0.01 -0.18 -0.04 0.93 0.94 2dioB1 LEU 134 HD23 0.03 0.01 -0.35 -0.04 0.89 0.54 2dioB1 VAL 135 H 0.08 0.46 0.27 -0.55 8.24 8.49 2dioB1 VAL 135 HA 0.08 0.19 0.75 -0.75 4.13 4.40 2dioB1 VAL 135 HB 0.04 -0.15 0.12 -0.04 2.12 2.09 2dioB1 VAL 135 HG13 0.04 0.02 -0.11 -0.04 0.97 0.87 2dioB1 VAL 135 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 2dioB1 TYR 136 H 0.20 0.22 0.08 -0.55 8.29 8.24 2dioB1 TYR 136 HA 0.08 0.07 0.66 -0.75 4.56 4.61 2dioB1 TYR 136 HB2 0.08 0.09 0.08 -0.04 3.06 3.27 2dioB1 TYR 136 HB3 0.07 0.01 0.17 -0.04 2.98 3.19 2dioB1 TYR 136 HD2 0.13 -0.01 -0.00 -0.04 7.15 7.23 2dioB1 TYR 136 HE2 0.19 -0.02 -0.05 -0.04 6.85 6.93 2dioB1 PRO 137 HA -0.02 0.07 0.41 -0.51 4.44 4.39 2dioB1 PRO 137 HB2 -0.23 0.01 0.12 -0.04 2.28 2.14 2dioB1 PRO 137 HB3 -0.65 0.00 0.06 -0.04 2.02 1.40 2dioB1 PRO 137 HG2 -0.20 0.04 -0.05 -0.04 2.03 1.77 2dioB1 PRO 137 HG3 -0.40 0.03 -0.01 -0.04 2.03 1.61 2dioB1 PRO 137 HD2 -0.17 0.08 0.22 -0.04 3.68 3.76 2dioB1 PRO 137 HD3 -0.38 0.16 0.09 -0.04 3.65 3.47 2dioB1 THR 138 H -0.03 0.17 -0.26 -0.55 8.28 7.60 2dioB1 THR 138 HA -0.03 0.07 0.57 -0.75 4.39 4.25 2dioB1 THR 138 HB 0.00 0.06 0.13 -0.04 4.32 4.47 2dioB1 THR 138 HG23 -0.03 0.00 0.00 -0.04 1.22 1.15 2dioB1 LYS 139 H 0.04 0.47 0.11 -0.55 8.42 8.49 2dioB1 LYS 139 HA 0.10 0.38 1.09 -0.75 4.32 5.14 2dioB1 LYS 139 HB2 0.07 -0.16 0.10 -0.04 1.87 1.84 2dioB1 LYS 139 HB3 0.12 0.05 -0.02 -0.04 1.79 1.90 2dioB1 LYS 139 HG2 0.05 0.07 -0.00 -0.04 1.46 1.54 2dioB1 LYS 139 HG3 0.03 -0.12 -0.31 -0.04 1.46 1.03 2dioB1 LYS 139 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 2dioB1 LYS 139 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 2dioB1 LYS 139 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2dioB1 LYS 139 HE3 -0.00 -0.11 -0.04 -0.04 2.99 2.80 2dioB1 LEU 140 H 0.17 0.66 0.34 -0.55 8.37 8.99 2dioB1 LEU 140 HA 0.03 0.15 1.04 -0.75 4.35 4.81 2dioB1 LEU 140 HB2 0.06 -0.05 -0.05 -0.04 1.64 1.55 2dioB1 LEU 140 HB3 -0.32 0.02 -0.09 -0.04 1.64 1.21 2dioB1 LEU 140 HG -0.02 0.01 -0.21 -0.04 1.64 1.38 2dioB1 LEU 140 HD13 -0.04 -0.02 -0.37 -0.04 0.93 0.46 2dioB1 LEU 140 HD23 -0.26 -0.01 -0.21 -0.04 0.89 0.37 2dioB1 PHE 141 H -0.07 0.81 0.35 -0.55 8.34 8.87 2dioB1 PHE 141 HA -0.29 0.24 1.11 -0.75 4.62 4.93 2dioB1 PHE 141 HB2 -0.21 -0.02 -0.06 -0.04 3.15 2.82 2dioB1 PHE 141 HB3 -0.18 -0.02 0.13 -0.04 3.06 2.95 2dioB1 PHE 141 HD2 -1.01 -0.04 -0.08 -0.04 7.28 6.11 2dioB1 PHE 141 HE2 -0.21 -0.04 -0.08 -0.04 7.38 7.00 2dioB1 PHE 141 HZ -0.08 -0.03 -0.03 -0.04 7.32 7.14 2dioB1 TYR 142 H -0.41 0.60 0.36 -0.55 8.29 8.29 2dioB1 TYR 142 HA -0.42 0.35 1.03 -0.75 4.56 4.76 2dioB1 TYR 142 HB2 -0.20 -0.05 0.09 -0.04 3.06 2.86 2dioB1 TYR 142 HB3 -0.68 -0.00 -0.04 -0.04 2.98 2.22 2dioB1 TYR 142 HD2 -0.12 0.09 -0.21 -0.04 7.15 6.87 2dioB1 TYR 142 HE2 0.20 -0.01 -0.20 -0.04 6.85 6.79 2dioB1 THR 143 H -0.38 0.47 0.24 -0.55 8.28 8.07 2dioB1 THR 143 HA -0.31 0.23 0.77 -0.75 4.39 4.32 2dioB1 THR 143 HB -0.16 -0.09 0.18 -0.04 4.32 4.21 2dioB1 THR 143 HG23 -0.37 0.01 -0.10 -0.04 1.22 0.72 2dioB1 PHE 144 H 0.02 0.75 0.27 -0.55 8.34 8.83 2dioB1 PHE 144 HA -0.15 0.07 0.80 -0.75 4.62 4.59 2dioB1 PHE 144 HB2 -0.25 0.02 0.18 -0.04 3.15 3.06 2dioB1 PHE 144 HB3 -0.22 0.03 -0.07 -0.04 3.06 2.76 2dioB1 PHE 144 HD2 -0.28 0.14 -0.11 -0.04 7.28 6.99 2dioB1 PHE 144 HE2 -0.61 -0.01 -0.20 -0.04 7.38 6.53 2dioB1 PHE 144 HZ -2.94 -0.02 -0.18 -0.04 7.32 4.14 2dioB1 TYR 145 H 0.18 0.75 0.35 -0.55 8.29 9.02 2dioB1 TYR 145 HA 0.01 0.10 0.76 -0.75 4.56 4.68 2dioB1 TYR 145 HB2 0.02 -0.04 0.30 -0.04 3.06 3.30 2dioB1 TYR 145 HB3 -0.01 -0.02 0.08 -0.04 2.98 2.99 2dioB1 TYR 145 HD2 0.07 0.04 -0.04 -0.04 7.15 7.17 2dioB1 TYR 145 HE2 0.10 -0.02 -0.04 -0.04 6.85 6.85 2dioB1 LEU 146 H -0.02 0.76 0.14 -0.55 8.37 8.70 2dioB1 LEU 146 HA -0.06 0.20 0.63 -0.75 4.35 4.37 2dioB1 LEU 146 HB2 -0.07 0.15 0.19 -0.04 1.64 1.87 2dioB1 LEU 146 HB3 -0.07 0.00 -0.03 -0.04 1.64 1.50 2dioB1 LEU 146 HG -0.04 -0.11 -0.19 -0.04 1.64 1.26 2dioB1 LEU 146 HD13 -0.15 0.00 -0.11 -0.04 0.93 0.63 2dioB1 LEU 146 HD23 -0.14 0.01 -0.09 -0.04 0.89 0.62 2dioB1 LYS 147 H -0.32 0.64 0.47 -0.55 8.42 8.65 2dioB1 LYS 147 HA -0.21 0.42 0.98 -0.75 4.32 4.76 2dioB1 LYS 147 HB2 -1.67 -0.03 0.01 -0.04 1.87 0.14 2dioB1 LYS 147 HB3 -0.54 -0.03 0.07 -0.04 1.79 1.25 2dioB1 LYS 147 HG2 -0.16 0.06 -0.27 -0.04 1.46 1.04 2dioB1 LYS 147 HG3 -0.25 0.03 -0.17 -0.04 1.46 1.03 2dioB1 LYS 147 HD2 -0.19 -0.02 -0.07 -0.04 1.69 1.37 2dioB1 LYS 147 HD3 -0.07 0.00 -0.07 -0.04 1.68 1.51 2dioB1 LYS 147 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.82 2dioB1 LYS 147 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2dioB1 GLY 148 H -0.07 0.21 0.14 -0.55 8.43 8.17 2dioB1 GLY 148 HA2 0.14 -0.03 0.29 -0.51 4.01 3.90 2dioB1 GLY 148 HA3 0.19 0.28 0.35 -0.51 4.01 4.32 2dioB1 LEU 149 H -0.05 0.04 -0.39 -0.55 8.37 7.41 2dioB1 LEU 149 HA -0.05 0.19 0.38 -0.75 4.35 4.12 2dioB1 LEU 149 HB2 -0.08 -0.01 -0.06 -0.04 1.64 1.45 2dioB1 LEU 149 HB3 -0.12 0.02 -0.02 -0.04 1.64 1.48 2dioB1 LEU 149 HG -0.07 -0.03 -0.18 -0.04 1.64 1.32 2dioB1 LEU 149 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.63 2dioB1 LEU 149 HD23 -0.01 0.04 -0.13 -0.04 0.89 0.75 2dioB1 ALA 150 H -0.07 0.21 0.17 -0.55 8.40 8.16 2dioB1 ALA 150 HA -0.03 0.08 0.37 -0.75 4.34 4.01 2dioB1 ALA 150 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.40 2dioB1 ASN 151 H -0.10 0.15 -0.14 -0.55 8.53 7.90 2dioB1 ASN 151 HA -0.05 0.19 0.89 -0.75 4.76 5.03 2dioB1 ASN 151 HB2 -0.10 -0.02 -0.06 -0.04 2.88 2.66 2dioB1 ASN 151 HB3 -0.07 0.04 0.03 -0.04 2.79 2.75 2dioB1 ASN 151 HD21 -0.04 -0.01 -0.10 -0.04 7.03 6.84 2dioB1 ASN 151 HD22 -0.07 -0.01 -0.09 -0.04 7.74 7.53 2dioB1 ASP 152 H -0.06 0.08 0.08 -0.55 8.40 7.95 2dioB1 ASP 152 HA -0.08 0.07 0.51 -0.75 4.63 4.39 2dioB1 ASP 152 HB2 -0.06 -0.06 0.03 -0.04 2.71 2.59 2dioB1 ASP 152 HB3 -0.06 0.08 0.01 -0.04 2.70 2.69 2dioB1 LEU 153 H -0.11 0.09 0.10 -0.55 8.37 7.91 2dioB1 LEU 153 HA -0.25 0.10 0.44 -0.75 4.35 3.89 2dioB1 LEU 153 HB2 -0.11 -0.03 0.02 -0.04 1.64 1.48 2dioB1 LEU 153 HB3 -0.17 0.04 -0.12 -0.04 1.64 1.35 2dioB1 LEU 153 HG -0.14 0.01 -0.01 -0.04 1.64 1.46 2dioB1 LEU 153 HD13 -0.10 0.01 -0.15 -0.04 0.93 0.64 2dioB1 LEU 153 HD23 -0.26 -0.00 -0.07 -0.04 0.89 0.52 2dioB1 PRO 154 HA -0.09 0.08 0.37 -0.51 4.44 4.29 2dioB1 PRO 154 HB2 -0.15 -0.12 0.00 -0.04 2.28 1.97 2dioB1 PRO 154 HB3 -0.08 0.06 0.11 -0.04 2.02 2.07 2dioB1 PRO 154 HG2 -1.09 0.01 0.07 -0.04 2.03 0.98 2dioB1 PRO 154 HG3 -0.57 0.08 0.09 -0.04 2.03 1.59 2dioB1 PRO 154 HD2 -0.42 0.08 0.12 -0.04 3.68 3.42 2dioB1 PRO 154 HD3 -0.41 0.20 0.19 -0.04 3.65 3.59 2dioB1 LEU 155 H -0.03 0.16 0.17 -0.55 8.37 8.12 2dioB1 LEU 155 HA -0.02 0.14 0.31 -0.75 4.35 4.03 2dioB1 LEU 155 HB2 0.01 -0.02 0.10 -0.04 1.64 1.68 2dioB1 LEU 155 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 2dioB1 LEU 155 HG -0.02 -0.01 0.11 -0.04 1.64 1.69 2dioB1 LEU 155 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2dioB1 LEU 155 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.86 2dioB1 GLU 156 H 0.02 0.08 -0.25 -0.55 8.60 7.91 2dioB1 GLU 156 HA 0.05 0.09 0.35 -0.75 4.29 4.03 2dioB1 GLU 156 HB2 0.09 0.05 0.08 -0.04 2.09 2.27 2dioB1 GLU 156 HB3 0.08 -0.01 0.06 -0.04 1.99 2.08 2dioB1 GLU 156 HG2 0.15 -0.06 -0.06 -0.04 2.34 2.33 2dioB1 GLU 156 HG3 0.16 0.06 -0.31 -0.04 2.34 2.20 2dioB1 LEU 157 H -0.03 0.49 -0.44 -0.55 8.37 7.84 2dioB1 LEU 157 HA 0.08 0.08 0.83 -0.75 4.35 4.59 2dioB1 LEU 157 HB2 -0.13 0.15 -0.01 -0.04 1.64 1.62 2dioB1 LEU 157 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.67 2dioB1 LEU 157 HG -0.17 -0.09 -0.10 -0.04 1.64 1.24 2dioB1 LEU 157 HD13 -0.44 0.00 -0.03 -0.04 0.93 0.43 2dioB1 LEU 157 HD23 0.27 0.01 -0.08 -0.04 0.89 1.05 2dioB1 THR 158 H 0.00 0.43 -0.11 -0.55 8.28 8.05 2dioB1 THR 158 HA 0.02 0.27 1.05 -0.75 4.39 4.98 2dioB1 THR 158 HB -0.01 0.00 0.15 -0.04 4.32 4.42 2dioB1 THR 158 HG23 -0.06 0.03 -0.20 -0.04 1.22 0.95 2dioB1 GLY 159 H 0.05 0.04 -0.19 -0.55 8.43 7.79 2dioB1 GLY 159 HA2 0.04 0.00 0.43 -0.51 4.01 3.97 2dioB1 GLY 159 HA3 0.06 -0.01 0.24 -0.51 4.01 3.78 2dioB1 THR 160 H 0.04 0.03 0.12 -0.55 8.28 7.93 2dioB1 THR 160 HA 0.06 0.10 0.49 -0.75 4.39 4.28 2dioB1 THR 160 HB 0.04 -0.06 0.05 -0.04 4.32 4.31 2dioB1 THR 160 HG23 0.04 0.07 -0.08 -0.04 1.22 1.20 2dioB1 PRO 161 HA 0.19 0.04 -0.06 -0.51 4.44 4.11 2dioB1 PRO 161 HB2 0.12 -0.00 -0.11 -0.04 2.28 2.24 2dioB1 PRO 161 HB3 0.32 0.06 0.02 -0.04 2.02 2.37 2dioB1 PRO 161 HG2 0.20 -0.01 0.02 -0.04 2.03 2.21 2dioB1 PRO 161 HG3 0.19 -0.00 0.03 -0.04 2.03 2.20 2dioB1 PRO 161 HD2 0.08 0.04 0.13 -0.04 3.68 3.90 2dioB1 PRO 161 HD3 0.08 0.14 0.19 -0.04 3.65 4.03 2dioB1 VAL 162 H 0.18 0.37 0.24 -0.55 8.24 8.48 2dioB1 VAL 162 HA 0.02 0.05 0.55 -0.75 4.13 3.99 2dioB1 VAL 162 HB -0.00 -0.01 -0.01 -0.04 2.12 2.06 2dioB1 VAL 162 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.69 2dioB1 VAL 162 HG23 -0.01 -0.03 -0.06 -0.04 0.95 0.81 2dioB1 PRO 163 HA -0.08 0.10 0.39 -0.51 4.44 4.34 2dioB1 PRO 163 HB2 -0.04 -0.05 0.03 -0.04 2.28 2.19 2dioB1 PRO 163 HB3 -0.04 0.03 0.01 -0.04 2.02 1.98 2dioB1 PRO 163 HG2 -0.02 -0.02 0.04 -0.04 2.03 2.00 2dioB1 PRO 163 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 2dioB1 PRO 163 HD2 -0.02 0.04 0.14 -0.04 3.68 3.79 2dioB1 PRO 163 HD3 -0.00 0.19 0.20 -0.04 3.65 3.99 2dioB1 PRO 164 HA -0.03 0.04 0.46 -0.51 4.44 4.39 2dioB1 PRO 164 HB2 -0.18 -0.02 -0.00 -0.04 2.28 2.03 2dioB1 PRO 164 HB3 -0.44 0.00 0.01 -0.04 2.02 1.55 2dioB1 PRO 164 HG2 -0.40 -0.02 0.04 -0.04 2.03 1.60 2dioB1 PRO 164 HG3 -1.82 0.06 0.03 -0.04 2.03 0.26 2dioB1 PRO 164 HD2 -0.18 0.02 0.15 -0.04 3.68 3.64 2dioB1 PRO 164 HD3 -0.33 0.24 0.14 -0.04 3.65 3.67 2dioB1 SER 165 H 0.00 0.30 0.24 -0.55 8.46 8.46 2dioB1 SER 165 HA -0.01 0.15 0.46 -0.75 4.49 4.33 2dioB1 SER 165 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.97 2dioB1 SER 165 HB3 -0.03 0.17 -0.23 -0.04 3.93 3.81 2dioB1 LYS 166 H 0.00 0.19 0.13 -0.55 8.42 8.19 2dioB1 LYS 166 HA 0.02 0.09 0.41 -0.75 4.32 4.09 2dioB1 LYS 166 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 2dioB1 LYS 166 HB3 0.02 0.10 0.17 -0.04 1.79 2.04 2dioB1 LYS 166 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 2dioB1 LYS 166 HG3 0.00 0.05 -0.28 -0.04 1.46 1.18 2dioB1 LYS 166 HD2 0.02 0.03 0.04 -0.04 1.69 1.73 2dioB1 LYS 166 HD3 0.01 -0.01 0.02 -0.04 1.68 1.67 2dioB1 LYS 166 HE2 0.01 0.02 -0.07 -0.04 2.99 2.90 2dioB1 LYS 166 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2dioB1 ASP 167 H -0.02 -0.01 -0.42 -0.55 8.40 7.41 2dioB1 ASP 167 HA -0.03 0.21 0.65 -0.75 4.63 4.71 2dioB1 ASP 167 HB2 -0.03 -0.01 -0.05 -0.04 2.71 2.57 2dioB1 ASP 167 HB3 -0.03 0.02 0.06 -0.04 2.70 2.70 2dioB1 ILE 168 H -0.06 0.23 -0.31 -0.55 8.25 7.56 2dioB1 ILE 168 HA -0.14 0.01 0.21 -0.75 4.18 3.51 2dioB1 ILE 168 HB -0.49 0.01 -0.09 -0.04 1.89 1.29 2dioB1 ILE 168 HG12 -0.03 -0.02 -0.02 -0.04 1.49 1.38 2dioB1 ILE 168 HG13 -0.08 -0.00 -0.03 -0.04 1.21 1.06 2dioB1 ILE 168 HG23 -0.13 -0.03 -0.02 -0.04 0.93 0.71 2dioB1 ILE 168 HD13 -0.28 -0.01 -0.25 -0.04 0.88 0.30 2dioB1 GLU 169 H -0.19 0.22 0.14 -0.55 8.60 8.23 2dioB1 GLU 169 HA -0.18 0.17 0.69 -0.75 4.29 4.22 2dioB1 GLU 169 HB2 -0.11 -0.07 -0.03 -0.04 2.09 1.84 2dioB1 GLU 169 HB3 -0.12 0.05 0.03 -0.04 1.99 1.91 2dioB1 GLU 169 HG2 -0.08 0.16 -0.42 -0.04 2.34 1.96 2dioB1 GLU 169 HG3 -0.07 -0.09 -0.07 -0.04 2.34 2.07 2dioB1 PRO 170 HA -0.34 0.10 0.59 -0.51 4.44 4.28 2dioB1 PRO 170 HB2 -0.44 0.03 -0.04 -0.04 2.28 1.79 2dioB1 PRO 170 HB3 -1.57 -0.02 0.02 -0.04 2.02 0.41 2dioB1 PRO 170 HG2 -0.22 0.01 0.03 -0.04 2.03 1.81 2dioB1 PRO 170 HG3 -0.44 0.03 0.01 -0.04 2.03 1.59 2dioB1 PRO 170 HD2 -0.20 0.12 0.18 -0.04 3.68 3.73 2dioB1 PRO 170 HD3 -0.37 0.12 0.04 -0.04 3.65 3.40 2dioB1 ALA 171 H -0.10 0.67 0.26 -0.55 8.40 8.69 2dioB1 ALA 171 HA -0.06 0.10 0.53 -0.75 4.34 4.16 2dioB1 ALA 171 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.50 2dioB1 PRO 172 HA -0.03 0.14 0.47 -0.51 4.44 4.51 2dioB1 PRO 172 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 2dioB1 PRO 172 HB3 -0.02 0.05 0.09 -0.04 2.02 2.11 2dioB1 PRO 172 HG2 -0.02 0.03 0.09 -0.04 2.03 2.08 2dioB1 PRO 172 HG3 -0.03 0.11 0.09 -0.04 2.03 2.16 2dioB1 PRO 172 HD2 -0.02 0.04 0.22 -0.04 3.68 3.87 2dioB1 PRO 172 HD3 -0.04 0.20 0.25 -0.04 3.65 4.01 2dioB1 GLU 173 H -0.01 0.14 -0.19 -0.55 8.60 8.00 2dioB1 GLU 173 HA -0.00 0.06 0.36 -0.75 4.29 3.96 2dioB1 GLU 173 HB2 0.01 0.10 -0.04 -0.04 2.09 2.12 2dioB1 GLU 173 HB3 0.01 -0.08 -0.11 -0.04 1.99 1.77 2dioB1 GLU 173 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 2dioB1 GLU 173 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.29 2dioB1 ALA 174 H 0.01 0.16 -0.36 -0.55 8.40 7.67 2dioB1 ALA 174 HA 0.03 0.28 0.63 -0.75 4.34 4.52 2dioB1 ALA 174 HB3 0.13 0.08 -0.06 -0.04 1.41 1.52 2dioB1 LYS 175 H 0.01 0.51 -0.10 -0.55 8.42 8.29 2dioB1 LYS 175 HA 0.15 0.04 0.42 -0.75 4.32 4.17 2dioB1 LYS 175 HB2 -0.04 0.01 0.04 -0.04 1.87 1.84 2dioB1 LYS 175 HB3 -0.01 0.06 0.09 -0.04 1.79 1.89 2dioB1 LYS 175 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2dioB1 LYS 175 HG3 0.01 0.01 -0.30 -0.04 1.46 1.15 2dioB1 LYS 175 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 2dioB1 LYS 175 HD3 0.08 -0.02 0.08 -0.04 1.68 1.79 2dioB1 LYS 175 HE2 0.02 -0.03 0.02 -0.04 2.99 2.97 2dioB1 LYS 175 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2dioB1 ALA 176 H 0.01 0.32 -0.34 -0.55 8.40 7.84 2dioB1 ALA 176 HA 0.00 0.11 0.49 -0.75 4.34 4.19 2dioB1 ALA 176 HB3 -0.00 -0.03 0.07 -0.04 1.41 1.41 2dioB1 LEU 177 H -0.03 0.30 -0.63 -0.55 8.37 7.47 2dioB1 LEU 177 HA -0.15 0.09 0.24 -0.75 4.35 3.77 2dioB1 LEU 177 HB2 0.00 0.12 -0.09 -0.04 1.64 1.62 2dioB1 LEU 177 HB3 -0.03 -0.09 0.13 -0.04 1.64 1.62 2dioB1 LEU 177 HG -0.05 0.11 -0.26 -0.04 1.64 1.41 2dioB1 LEU 177 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 2dioB1 LEU 177 HD23 -0.45 0.01 0.01 -0.04 0.89 0.43 2dioB1 GLU 178 H -0.02 0.42 -0.11 -0.55 8.60 8.34 2dioB1 GLU 178 HA 0.01 0.14 0.54 -0.75 4.29 4.23 2dioB1 GLU 178 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 2dioB1 GLU 178 HB3 0.01 -0.09 0.08 -0.04 1.99 1.95 2dioB1 GLU 178 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 2dioB1 GLU 178 HG3 0.00 0.09 -0.11 -0.04 2.34 2.28 2dioB1 PRO 179 HA 0.03 0.12 0.41 -0.51 4.44 4.50 2dioB1 PRO 179 HB2 0.02 -0.03 0.07 -0.04 2.28 2.30 2dioB1 PRO 179 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2dioB1 PRO 179 HG2 0.02 0.02 0.10 -0.04 2.03 2.12 2dioB1 PRO 179 HG3 0.03 0.08 0.11 -0.04 2.03 2.20 2dioB1 PRO 179 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 2dioB1 PRO 179 HD3 0.02 0.23 0.24 -0.04 3.65 4.10 2dioB1 SER 180 H 0.01 0.07 -0.23 -0.55 8.46 7.77 2dioB1 SER 180 HA 0.02 0.13 0.44 -0.75 4.49 4.33 2dioB1 SER 180 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 2dioB1 SER 180 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 2dioB1 GLY 181 H 0.00 0.37 -0.54 -0.55 8.43 7.73 2dioB1 GLY 181 HA2 0.03 0.28 0.80 -0.51 4.01 4.61 2dioB1 GLY 181 HA3 0.01 -0.14 -0.09 -0.51 4.01 3.28 2dioB1 VAL 182 H 0.01 0.41 -0.16 -0.55 8.24 7.95 2dioB1 VAL 182 HA -0.07 0.09 0.92 -0.75 4.13 4.31 2dioB1 VAL 182 HB -0.21 0.01 0.12 -0.04 2.12 2.00 2dioB1 VAL 182 HG13 -0.36 0.04 -0.18 -0.04 0.97 0.43 2dioB1 VAL 182 HG23 0.09 0.00 -0.16 -0.04 0.95 0.84 2dioB1 ILE 183 H 0.09 0.52 0.21 -0.55 8.25 8.51 2dioB1 ILE 183 HA 0.09 0.12 0.82 -0.75 4.18 4.46 2dioB1 ILE 183 HB 0.11 -0.07 0.12 -0.04 1.89 2.01 2dioB1 ILE 183 HG12 0.17 0.11 0.17 -0.04 1.49 1.91 2dioB1 ILE 183 HG13 0.11 0.03 -0.28 -0.04 1.21 1.03 2dioB1 ILE 183 HG23 0.23 0.01 -0.07 -0.04 0.93 1.06 2dioB1 ILE 183 HD13 0.30 -0.01 -0.10 -0.04 0.88 1.02 2dioB1 SER 184 H 0.00 0.10 0.10 -0.55 8.46 8.12 2dioB1 SER 184 HA 0.02 0.05 0.54 -0.75 4.49 4.35 2dioB1 SER 184 HB2 -0.03 0.04 0.14 -0.04 3.95 4.05 2dioB1 SER 184 HB3 -0.13 -0.04 0.15 -0.04 3.93 3.87 2dioB1 ASN 185 H 0.01 0.15 0.20 -0.55 8.53 8.34 2dioB1 ASN 185 HA -0.15 0.07 0.32 -0.75 4.76 4.25 2dioB1 ASN 185 HB2 -0.06 0.02 -0.13 -0.04 2.88 2.67 2dioB1 ASN 185 HB3 -0.09 0.01 0.14 -0.04 2.79 2.81 2dioB1 ASN 185 HD21 -0.04 0.01 -0.03 -0.04 7.03 6.94 2dioB1 ASN 185 HD22 -0.05 -0.00 -0.09 -0.04 7.74 7.55 2dioB1 TYR 186 H 0.16 0.26 -0.20 -0.55 8.29 7.96 2dioB1 TYR 186 HA 0.01 0.07 0.32 -0.75 4.56 4.21 2dioB1 TYR 186 HB2 -0.03 -0.01 -0.37 -0.04 3.06 2.61 2dioB1 TYR 186 HB3 -0.00 0.06 0.04 -0.04 2.98 3.03 2dioB1 TYR 186 HD2 -0.03 0.14 -0.21 -0.04 7.15 7.00 2dioB1 TYR 186 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.71 2dioB1 THR 187 H 0.09 0.22 0.35 -0.55 8.28 8.39 2dioB1 THR 187 HA -0.11 0.07 0.48 -0.75 4.39 4.08 2dioB1 THR 187 HB 0.04 -0.12 0.16 -0.04 4.32 4.37 2dioB1 THR 187 HG23 -0.14 0.01 -0.07 -0.04 1.22 0.98 2dioB1 ASN 188 H -0.13 0.09 0.07 -0.55 8.53 8.02 2dioB1 ASN 188 HA -0.01 0.21 0.46 -0.75 4.76 4.67 2dioB1 ASN 188 HB2 0.04 0.11 -0.28 -0.04 2.88 2.71 2dioB1 ASN 188 HB3 -0.09 -0.01 0.00 -0.04 2.79 2.65 2dioB1 ASN 188 HD21 0.00 0.01 0.00 -0.04 7.03 7.01 2dioB1 ASN 188 HD22 -0.02 -0.03 0.00 -0.04 7.74 7.65