============================================================================= 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. HIS 8 0.900 -1.478 -20.190 14.858 -99.200 -91.000 TYR 18 0.840 13.016 -16.620 23.863 -99.200 -91.000 PHE 26 1.000 9.938 -20.431 10.861 -99.200 -91.000 TYR 28 0.840 8.845 -23.778 5.540 -99.200 -91.000 TYR 40 0.840 30.435 -19.000 -7.839 -99.200 -91.000 PHE 65 1.000 15.908 -12.851 7.377 -99.200 -91.000 PHE 71 1.000 8.642 -14.360 23.216 -99.200 -91.000 TYR 78 0.840 6.226 -7.015 27.446 -99.200 -91.000 HIS 79 0.900 12.648 -12.928 26.834 -99.200 -91.000 HIS 84 0.900 10.330 -13.477 13.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fubB1 GLY 40 HA2 -0.01 -0.04 0.17 -0.51 4.01 3.62 3fubB1 GLY 40 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.60 3fubB1 CYS 41 H -0.01 0.17 0.06 -0.55 8.50 8.17 3fubB1 CYS 41 HA -0.01 0.35 0.83 -0.75 4.58 4.99 3fubB1 CYS 41 HB2 -0.01 0.01 -0.14 -0.04 2.97 2.79 3fubB1 CYS 41 HB3 -0.02 -0.06 0.10 -0.04 2.97 2.96 3fubB1 VAL 42 H -0.04 0.68 0.31 -0.55 8.24 8.63 3fubB1 VAL 42 HA -0.06 0.15 0.93 -0.75 4.13 4.39 3fubB1 VAL 42 HB -0.07 0.08 0.04 -0.04 2.12 2.12 3fubB1 VAL 42 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.63 3fubB1 VAL 42 HG23 -0.05 0.03 -0.10 -0.04 0.95 0.78 3fubB1 LEU 43 H -0.10 0.11 0.17 -0.55 8.37 8.00 3fubB1 LEU 43 HA -0.21 0.25 0.77 -0.75 4.35 4.41 3fubB1 LEU 43 HB2 -0.12 -0.05 0.01 -0.04 1.64 1.44 3fubB1 LEU 43 HB3 -0.11 -0.03 0.09 -0.04 1.64 1.55 3fubB1 LEU 43 HG -0.15 -0.04 -0.22 -0.04 1.64 1.19 3fubB1 LEU 43 HD13 -0.18 0.04 -0.18 -0.04 0.93 0.57 3fubB1 LEU 43 HD23 -0.09 0.02 -0.06 -0.04 0.89 0.72 3fubB1 THR 44 H -0.44 0.50 0.32 -0.55 8.28 8.11 3fubB1 THR 44 HA -0.20 0.11 0.70 -0.75 4.39 4.24 3fubB1 THR 44 HB -0.85 -0.03 -0.10 -0.04 4.32 3.30 3fubB1 THR 44 HG23 -0.09 0.01 0.02 -0.04 1.22 1.12 3fubB1 ALA 45 H -0.08 0.20 0.15 -0.55 8.40 8.12 3fubB1 ALA 45 HA -0.04 0.29 1.12 -0.75 4.34 4.96 3fubB1 ALA 45 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.29 3fubB1 ILE 46 H 0.15 0.76 0.34 -0.55 8.25 8.95 3fubB1 ILE 46 HA 0.13 0.13 0.85 -0.75 4.18 4.54 3fubB1 ILE 46 HB 0.20 0.03 -0.10 -0.04 1.89 1.98 3fubB1 ILE 46 HG12 0.11 0.02 -0.25 -0.04 1.49 1.33 3fubB1 ILE 46 HG13 0.11 -0.06 0.11 -0.04 1.21 1.34 3fubB1 ILE 46 HG23 0.31 0.00 -0.05 -0.04 0.93 1.15 3fubB1 ILE 46 HD13 0.08 0.00 -0.03 -0.04 0.88 0.89 3fubB1 HIS 47 H 0.18 0.18 0.15 -0.55 8.41 8.37 3fubB1 HIS 47 HA 0.07 0.18 0.93 -0.75 4.63 5.05 3fubB1 HIS 47 HB2 0.04 -0.01 0.09 -0.04 3.26 3.34 3fubB1 HIS 47 HB3 0.04 -0.01 0.20 -0.04 3.20 3.38 3fubB1 HIS 47 HD2 0.04 0.28 0.04 -0.04 6.97 7.28 3fubB1 HIS 47 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 3fubB1 LEU 48 H 0.09 0.51 0.32 -0.55 8.37 8.74 3fubB1 LEU 48 HA -0.12 0.19 0.98 -0.75 4.35 4.64 3fubB1 LEU 48 HB2 0.01 -0.03 -0.10 -0.04 1.64 1.49 3fubB1 LEU 48 HB3 -0.05 0.03 0.04 -0.04 1.64 1.62 3fubB1 LEU 48 HG 0.10 -0.06 -0.50 -0.04 1.64 1.14 3fubB1 LEU 48 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 3fubB1 LEU 48 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.78 3fubB1 ASN 49 H -0.10 0.15 0.17 -0.55 8.53 8.19 3fubB1 ASN 49 HA -0.10 0.20 0.82 -0.75 4.76 4.93 3fubB1 ASN 49 HB2 -0.08 -0.00 0.16 -0.04 2.88 2.92 3fubB1 ASN 49 HB3 -0.08 -0.13 0.05 -0.04 2.79 2.59 3fubB1 ASN 49 HD21 -0.06 0.05 0.02 -0.04 7.03 7.00 3fubB1 ASN 49 HD22 -0.07 -0.01 0.05 -0.04 7.74 7.67 3fubB1 VAL 50 H -0.15 0.66 0.20 -0.55 8.24 8.40 3fubB1 VAL 50 HA -0.18 0.11 0.31 -0.75 4.13 3.61 3fubB1 VAL 50 HB -0.40 0.00 -0.09 -0.04 2.12 1.59 3fubB1 VAL 50 HG13 -0.82 -0.01 -0.21 -0.04 0.97 -0.11 3fubB1 VAL 50 HG23 -0.51 0.02 -0.34 -0.04 0.95 0.07 3fubB1 THR 51 H -0.10 0.14 -0.24 -0.55 8.28 7.54 3fubB1 THR 51 HA -0.03 0.08 0.54 -0.75 4.39 4.22 3fubB1 THR 51 HB -0.03 0.06 0.06 -0.04 4.32 4.37 3fubB1 THR 51 HG23 -0.02 0.07 0.09 -0.04 1.22 1.32 3fubB1 ASP 52 H -0.08 0.17 -0.40 -0.55 8.40 7.55 3fubB1 ASP 52 HA -0.06 0.08 0.43 -0.75 4.63 4.33 3fubB1 ASP 52 HB2 -0.08 0.22 0.06 -0.04 2.71 2.87 3fubB1 ASP 52 HB3 -0.07 0.04 0.06 -0.04 2.70 2.68 3fubB1 LEU 53 H -0.08 0.20 -0.60 -0.55 8.37 7.34 3fubB1 LEU 53 HA -0.15 0.13 0.43 -0.75 4.35 4.00 3fubB1 LEU 53 HB2 -0.03 -0.02 -0.03 -0.04 1.64 1.52 3fubB1 LEU 53 HB3 -0.09 0.02 0.02 -0.04 1.64 1.55 3fubB1 LEU 53 HG -0.10 0.01 0.00 -0.04 1.64 1.51 3fubB1 LEU 53 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 3fubB1 LEU 53 HD23 -0.21 -0.00 -0.14 -0.04 0.89 0.49 3fubB1 GLY 54 H -0.05 0.22 -0.30 -0.55 8.43 7.76 3fubB1 GLY 54 HA2 -0.05 -0.00 0.32 -0.51 4.01 3.77 3fubB1 GLY 54 HA3 -0.05 0.11 0.30 -0.51 4.01 3.85 3fubB1 LEU 55 H -0.01 0.05 -0.08 -0.55 8.37 7.78 3fubB1 LEU 55 HA -0.09 0.30 0.79 -0.75 4.35 4.59 3fubB1 LEU 55 HB2 0.21 -0.08 -0.01 -0.04 1.64 1.71 3fubB1 LEU 55 HB3 -0.00 0.01 0.13 -0.04 1.64 1.74 3fubB1 LEU 55 HG 0.01 0.12 -0.32 -0.04 1.64 1.40 3fubB1 LEU 55 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 3fubB1 LEU 55 HD23 0.01 0.02 -0.02 -0.04 0.89 0.87 3fubB1 GLY 56 H -0.16 0.05 -0.20 -0.55 8.43 7.58 3fubB1 GLY 56 HA2 -0.17 0.04 0.20 -0.51 4.01 3.58 3fubB1 GLY 56 HA3 -0.35 0.21 0.66 -0.51 4.01 4.02 3fubB1 TYR 57 H -0.10 -0.03 -0.05 -0.55 8.29 7.56 3fubB1 TYR 57 HA -0.05 0.21 0.60 -0.75 4.56 4.58 3fubB1 TYR 57 HB2 -0.03 -0.03 -0.13 -0.04 3.06 2.83 3fubB1 TYR 57 HB3 0.14 -0.05 -0.14 -0.04 2.98 2.89 3fubB1 TYR 57 HD2 -0.27 -0.03 -0.16 -0.04 7.15 6.65 3fubB1 TYR 57 HE2 -0.19 0.02 -0.10 -0.04 6.85 6.54 3fubB1 GLU 58 H 0.14 0.18 0.08 -0.55 8.60 8.45 3fubB1 GLU 58 HA 0.04 0.21 0.89 -0.75 4.29 4.68 3fubB1 GLU 58 HB2 0.05 -0.07 0.23 -0.04 2.09 2.26 3fubB1 GLU 58 HB3 0.03 0.04 0.10 -0.04 1.99 2.12 3fubB1 GLU 58 HG2 0.01 0.06 -0.07 -0.04 2.34 2.30 3fubB1 GLU 58 HG3 0.02 0.01 -0.29 -0.04 2.34 2.03 3fubB1 THR 59 H 0.04 0.33 0.04 -0.55 8.28 8.13 3fubB1 THR 59 HA 0.06 0.13 0.87 -0.75 4.39 4.69 3fubB1 THR 59 HB 0.23 -0.01 -0.23 -0.04 4.32 4.27 3fubB1 THR 59 HG23 -0.19 0.03 -0.25 -0.04 1.22 0.77 3fubB1 LYS 60 H 0.03 0.20 0.19 -0.55 8.42 8.28 3fubB1 LYS 60 HA -0.02 0.20 0.89 -0.75 4.32 4.63 3fubB1 LYS 60 HB2 0.01 0.02 0.05 -0.04 1.87 1.92 3fubB1 LYS 60 HB3 -0.00 0.03 0.16 -0.04 1.79 1.95 3fubB1 LYS 60 HG2 0.01 -0.11 -0.24 -0.04 1.46 1.08 3fubB1 LYS 60 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 3fubB1 LYS 60 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 3fubB1 LYS 60 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 3fubB1 LYS 60 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 3fubB1 LYS 60 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 3fubB1 GLU 61 H -0.01 -0.06 0.04 -0.55 8.60 8.02 3fubB1 GLU 61 HA 0.01 0.16 0.50 -0.75 4.29 4.20 3fubB1 GLU 61 HB2 -0.02 -0.07 0.04 -0.04 2.09 2.01 3fubB1 GLU 61 HB3 0.03 0.11 0.14 -0.04 1.99 2.23 3fubB1 GLU 61 HG2 0.06 0.03 0.06 -0.04 2.34 2.46 3fubB1 GLU 61 HG3 0.13 0.18 0.13 -0.04 2.34 2.75 3fubB1 GLU 62 H -0.00 0.21 0.23 -0.55 8.60 8.49 3fubB1 GLU 62 HA -0.07 0.03 1.00 -0.75 4.29 4.51 3fubB1 GLU 62 HB2 0.09 -0.02 0.02 -0.04 2.09 2.14 3fubB1 GLU 62 HB3 0.06 0.12 0.12 -0.04 1.99 2.25 3fubB1 GLU 62 HG2 -0.05 -0.00 -0.22 -0.04 2.34 2.03 3fubB1 GLU 62 HG3 0.01 0.01 -0.11 -0.04 2.34 2.21 3fubB1 LEU 63 H 0.06 0.68 0.31 -0.55 8.37 8.87 3fubB1 LEU 63 HA 0.11 0.09 0.51 -0.75 4.35 4.31 3fubB1 LEU 63 HB2 0.14 0.03 0.06 -0.04 1.64 1.82 3fubB1 LEU 63 HB3 0.01 0.06 -0.31 -0.04 1.64 1.35 3fubB1 LEU 63 HG 0.18 -0.02 -0.45 -0.04 1.64 1.32 3fubB1 LEU 63 HD13 0.16 0.01 -0.17 -0.04 0.93 0.89 3fubB1 LEU 63 HD23 -0.03 0.03 -0.36 -0.04 0.89 0.49 3fubB1 ILE 64 H 0.15 0.20 0.13 -0.55 8.25 8.17 3fubB1 ILE 64 HA 0.19 0.21 0.89 -0.75 4.18 4.72 3fubB1 ILE 64 HB 0.08 -0.02 0.13 -0.04 1.89 2.04 3fubB1 ILE 64 HG12 0.06 -0.08 -0.11 -0.04 1.49 1.32 3fubB1 ILE 64 HG13 0.01 0.02 -0.03 -0.04 1.21 1.17 3fubB1 ILE 64 HG23 0.05 0.00 -0.21 -0.04 0.93 0.74 3fubB1 ILE 64 HD13 0.00 0.03 -0.04 -0.04 0.88 0.83 3fubB1 PHE 65 H 0.28 0.63 0.22 -0.55 8.34 8.92 3fubB1 PHE 65 HA 0.10 0.10 0.89 -0.75 4.62 4.96 3fubB1 PHE 65 HB2 0.10 -0.04 -0.05 -0.04 3.15 3.12 3fubB1 PHE 65 HB3 0.09 0.01 0.09 -0.04 3.06 3.22 3fubB1 PHE 65 HD2 0.12 -0.06 -0.08 -0.04 7.28 7.21 3fubB1 PHE 65 HE2 0.02 0.16 0.03 -0.04 7.38 7.55 3fubB1 PHE 65 HZ 0.07 -0.02 -0.00 -0.04 7.32 7.32 3fubB1 ARG 66 H -0.47 0.12 0.25 -0.55 8.46 7.80 3fubB1 ARG 66 HA -0.24 0.34 1.18 -0.75 4.34 4.86 3fubB1 ARG 66 HB2 -0.20 0.02 0.14 -0.04 1.90 1.82 3fubB1 ARG 66 HB3 -0.20 0.04 0.05 -0.04 1.80 1.64 3fubB1 ARG 66 HG2 -0.09 -0.01 -0.18 -0.04 1.67 1.35 3fubB1 ARG 66 HG3 -0.07 -0.04 -0.27 -0.04 1.67 1.25 3fubB1 ARG 66 HD2 -0.11 -0.00 -0.12 -0.04 3.22 2.95 3fubB1 ARG 66 HD3 -0.06 -0.06 -0.11 -0.04 3.22 2.96 3fubB1 TYR 67 H -0.38 0.57 0.38 -0.55 8.29 8.31 3fubB1 TYR 67 HA -0.23 0.10 0.83 -0.75 4.56 4.51 3fubB1 TYR 67 HB2 -0.01 0.03 0.09 -0.04 3.06 3.12 3fubB1 TYR 67 HB3 -0.28 0.02 -0.26 -0.04 2.98 2.42 3fubB1 TYR 67 HD2 -0.02 0.08 -0.29 -0.04 7.15 6.88 3fubB1 TYR 67 HE2 0.04 -0.02 -0.20 -0.04 6.85 6.62 3fubB1 CYS 68 H 0.12 0.19 0.13 -0.55 8.50 8.39 3fubB1 CYS 68 HA -0.11 0.28 0.85 -0.75 4.58 4.85 3fubB1 CYS 68 HB2 0.02 0.10 -0.09 -0.04 2.97 2.96 3fubB1 CYS 68 HB3 -0.03 0.01 -0.33 -0.04 2.97 2.57 3fubB1 SER 69 H -0.06 0.63 0.29 -0.55 8.46 8.77 3fubB1 SER 69 HA 0.11 0.18 0.92 -0.75 4.49 4.94 3fubB1 SER 69 HB2 0.12 -0.04 0.04 -0.04 3.95 4.04 3fubB1 SER 69 HB3 0.35 0.01 -0.15 -0.04 3.93 4.10 3fubB1 GLY 70 H 0.05 0.11 0.17 -0.55 8.43 8.22 3fubB1 GLY 70 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 3fubB1 GLY 70 HA3 0.01 0.50 0.86 -0.51 4.01 4.87 3fubB1 SER 71 H 0.01 0.16 0.07 -0.55 8.46 8.15 3fubB1 SER 71 HA 0.01 0.16 0.85 -0.75 4.49 4.76 3fubB1 SER 71 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 3fubB1 SER 71 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 3fubB1 CYS 72 H 0.01 0.15 0.10 -0.55 8.50 8.22 3fubB1 CYS 72 HA 0.00 0.22 0.72 -0.75 4.58 4.77 3fubB1 CYS 72 HB2 0.01 0.11 -0.02 -0.04 2.97 3.03 3fubB1 CYS 72 HB3 0.01 -0.14 -0.02 -0.04 2.97 2.78 3fubB1 ASP 73 H 0.00 0.14 0.14 -0.55 8.40 8.13 3fubB1 ASP 73 HA 0.00 0.15 0.30 -0.75 4.63 4.33 3fubB1 ALA 74 H 0.01 -0.01 -0.38 -0.55 8.40 7.46 3fubB1 ALA 74 HA 0.00 -0.06 0.23 -0.75 4.34 3.76 3fubB1 ALA 74 HB3 -0.00 0.09 0.10 -0.04 1.41 1.55 3fubB1 ALA 75 H 0.00 0.11 -0.41 -0.55 8.40 7.56 3fubB1 ALA 75 HA 0.00 0.06 0.44 -0.75 4.34 4.09 3fubB1 ALA 75 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37 3fubB1 GLU 76 H 0.01 0.22 0.07 -0.55 8.60 8.36 3fubB1 GLU 76 HA 0.01 0.06 0.34 -0.75 4.29 3.94 3fubB1 GLU 76 HB2 0.01 -0.00 -0.08 -0.04 2.09 1.97 3fubB1 GLU 76 HB3 0.01 0.09 0.36 -0.04 1.99 2.40 3fubB1 GLU 76 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 3fubB1 GLU 76 HG3 0.01 -0.00 0.11 -0.04 2.34 2.41 3fubB1 THR 77 H 0.03 0.10 -0.30 -0.55 8.28 7.56 3fubB1 THR 77 HA 0.03 0.31 0.94 -0.75 4.39 4.92 3fubB1 THR 77 HB 0.05 0.16 0.06 -0.04 4.32 4.54 3fubB1 THR 77 HG23 0.11 -0.15 -0.08 -0.04 1.22 1.05 3fubB1 THR 78 H 0.05 0.24 0.15 -0.55 8.28 8.17 3fubB1 THR 78 HA 0.03 0.15 0.57 -0.75 4.39 4.39 3fubB1 THR 78 HB 0.06 0.00 0.09 -0.04 4.32 4.43 3fubB1 THR 78 HG23 0.03 0.03 -0.01 -0.04 1.22 1.22 3fubB1 TYR 79 H 0.17 0.08 -0.03 -0.55 8.29 7.95 3fubB1 TYR 79 HA 0.00 0.15 0.35 -0.75 4.56 4.30 3fubB1 TYR 79 HB2 0.00 0.04 0.09 -0.04 3.06 3.16 3fubB1 TYR 79 HB3 0.00 -0.05 0.04 -0.04 2.98 2.93 3fubB1 TYR 79 HD2 0.00 -0.03 -0.08 -0.04 7.15 7.00 3fubB1 TYR 79 HE2 0.00 0.08 -0.05 -0.04 6.85 6.84 3fubB1 ASP 80 H 0.08 0.04 -0.32 -0.55 8.40 7.65 3fubB1 ASP 80 HA -0.14 0.13 0.48 -0.75 4.63 4.34 3fubB1 ASP 80 HB2 0.02 -0.06 -0.08 -0.04 2.71 2.55 3fubB1 ASP 80 HB3 -0.01 0.15 -0.14 -0.04 2.70 2.66 3fubB1 LYS 81 H -0.01 0.25 -0.23 -0.55 8.42 7.88 3fubB1 LYS 81 HA -0.02 0.10 0.55 -0.75 4.32 4.19 3fubB1 LYS 81 HB2 -0.00 0.10 0.20 -0.04 1.87 2.13 3fubB1 LYS 81 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 3fubB1 LYS 81 HG2 -0.00 0.03 0.09 -0.04 1.46 1.53 3fubB1 LYS 81 HG3 0.00 -0.07 0.13 -0.04 1.46 1.47 3fubB1 LYS 81 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 3fubB1 LYS 81 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 3fubB1 LYS 81 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 3fubB1 LYS 81 HE3 0.00 -0.26 0.02 -0.04 2.99 2.72 3fubB1 ILE 82 H -0.06 0.33 -0.38 -0.55 8.25 7.59 3fubB1 ILE 82 HA -0.05 0.06 0.44 -0.75 4.18 3.88 3fubB1 ILE 82 HB -0.11 0.09 0.10 -0.04 1.89 1.94 3fubB1 ILE 82 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.39 3fubB1 ILE 82 HG13 -0.01 0.22 0.05 -0.04 1.21 1.42 3fubB1 ILE 82 HG23 -0.05 -0.00 -0.08 -0.04 0.93 0.76 3fubB1 ILE 82 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 3fubB1 LEU 83 H -0.22 0.35 -0.07 -0.55 8.37 7.89 3fubB1 LEU 83 HA -0.15 0.07 0.45 -0.75 4.35 3.96 3fubB1 LEU 83 HB2 -0.19 -0.02 0.19 -0.04 1.64 1.58 3fubB1 LEU 83 HB3 -0.13 -0.02 -0.01 -0.04 1.64 1.44 3fubB1 LEU 83 HG -0.79 0.16 0.05 -0.04 1.64 1.02 3fubB1 LEU 83 HD13 -0.20 -0.06 -0.16 -0.04 0.93 0.46 3fubB1 LEU 83 HD23 -0.22 0.01 0.02 -0.04 0.89 0.65 3fubB1 LYS 84 H -0.08 0.67 -0.06 -0.55 8.42 8.40 3fubB1 LYS 84 HA -0.04 0.01 0.46 -0.75 4.32 4.00 3fubB1 LYS 84 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.90 3fubB1 LYS 84 HB3 -0.03 0.16 0.21 -0.04 1.79 2.08 3fubB1 LYS 84 HG2 -0.02 0.02 -0.22 -0.04 1.46 1.20 3fubB1 LYS 84 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.35 3fubB1 LYS 84 HD2 -0.02 0.09 0.05 -0.04 1.69 1.77 3fubB1 LYS 84 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 3fubB1 LYS 84 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3fubB1 LYS 84 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 3fubB1 ASN 85 H -0.04 0.46 -0.22 -0.55 8.53 8.18 3fubB1 ASN 85 HA -0.02 0.03 0.54 -0.75 4.76 4.56 3fubB1 ASN 85 HB2 -0.03 0.06 0.17 -0.04 2.88 3.05 3fubB1 ASN 85 HB3 -0.02 -0.05 0.02 -0.04 2.79 2.71 3fubB1 ASN 85 HD21 -0.01 -0.06 0.00 -0.04 7.03 6.92 3fubB1 ASN 85 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.63 3fubB1 LEU 86 H -0.04 0.69 -0.09 -0.55 8.37 8.39 3fubB1 LEU 86 HA -0.02 0.01 0.41 -0.75 4.35 3.99 3fubB1 LEU 86 HB2 -0.05 0.13 0.12 -0.04 1.64 1.79 3fubB1 LEU 86 HB3 -0.03 -0.06 -0.18 -0.04 1.64 1.32 3fubB1 LEU 86 HG -0.04 0.08 0.03 -0.04 1.64 1.67 3fubB1 LEU 86 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 3fubB1 LEU 86 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 3fubB1 SER 87 H -0.03 0.43 -0.33 -0.55 8.46 7.97 3fubB1 SER 87 HA -0.02 -0.01 0.53 -0.75 4.49 4.24 3fubB1 SER 87 HB2 -0.03 0.07 0.12 -0.04 3.95 4.08 3fubB1 SER 87 HB3 -0.02 0.11 0.16 -0.04 3.93 4.14 3fubB1 ARG 88 H -0.02 0.43 -0.07 -0.55 8.46 8.25 3fubB1 ARG 88 HA -0.01 0.04 0.45 -0.75 4.34 4.07 3fubB1 ARG 88 HB2 -0.01 0.02 0.16 -0.04 1.90 2.03 3fubB1 ARG 88 HB3 -0.01 0.07 0.21 -0.04 1.80 2.03 3fubB1 ARG 88 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.45 3fubB1 ARG 88 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.64 3fubB1 ARG 88 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 3fubB1 ARG 88 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.19 3fubB1 ASN 89 H -0.01 0.47 -0.04 -0.55 8.53 8.40 3fubB1 ASN 89 HA -0.01 0.12 0.66 -0.75 4.76 4.78 3fubB1 ASN 89 HB2 -0.01 -0.02 0.14 -0.04 2.88 2.96 3fubB1 ASN 89 HB3 -0.01 -0.04 0.09 -0.04 2.79 2.79 3fubB1 ASN 89 HD21 -0.01 -0.06 -0.11 -0.04 7.03 6.81 3fubB1 ASN 89 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.64 3fubB1 ARG 90 H -0.01 0.19 -0.95 -0.55 8.46 7.13 3fubB1 ARG 90 HA -0.01 0.03 0.36 -0.75 4.34 3.97 3fubB1 ARG 91 H -0.01 0.25 -0.29 -0.55 8.46 7.86 3fubB1 ARG 91 HA -0.01 0.18 0.81 -0.75 4.34 4.56 3fubB1 LEU 92 H -0.01 0.09 -0.47 -0.55 8.37 7.44 3fubB1 LEU 92 HA -0.01 0.20 0.62 -0.75 4.35 4.40 3fubB1 LEU 92 HB2 -0.02 0.05 -0.35 -0.04 1.64 1.28 3fubB1 LEU 92 HB3 -0.01 0.03 0.03 -0.04 1.64 1.64 3fubB1 LEU 92 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 3fubB1 LEU 92 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 3fubB1 LEU 92 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 3fubB1 LYS 96 HA 0.00 -0.09 0.26 -0.75 4.32 3.74 3fubB1 VAL 97 H 0.00 0.22 0.07 -0.55 8.24 7.98 3fubB1 VAL 97 HA 0.01 0.10 0.51 -0.75 4.13 4.00 3fubB1 VAL 97 HB 0.02 -0.03 0.00 -0.04 2.12 2.07 3fubB1 VAL 97 HG13 0.03 0.00 -0.02 -0.04 0.97 0.94 3fubB1 VAL 97 HG23 0.01 0.05 -0.21 -0.04 0.95 0.75 3fubB1 GLY 98 H 0.02 0.17 -0.04 -0.55 8.43 8.03 3fubB1 GLY 98 HA2 0.01 0.09 0.49 -0.51 4.01 4.09 3fubB1 GLY 98 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 3fubB1 GLN 99 H 0.01 0.08 0.06 -0.55 8.47 8.08 3fubB1 GLN 99 HA 0.02 0.01 -0.08 -0.75 4.36 3.56 3fubB1 GLN 99 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 3fubB1 GLN 99 HB3 0.01 -0.14 0.14 -0.04 2.02 2.00 3fubB1 GLN 99 HG2 -0.03 -0.04 -0.01 -0.04 2.40 2.28 3fubB1 GLN 99 HG3 -0.01 0.05 0.03 -0.04 2.39 2.41 3fubB1 GLN 99 HE21 -0.01 0.32 0.07 -0.04 6.97 7.30 3fubB1 GLN 99 HE22 -0.03 -0.03 0.04 -0.04 7.69 7.63 3fubB1 ALA 100 H 0.03 -0.05 0.09 -0.55 8.40 7.92 3fubB1 ALA 100 HA 0.05 0.26 0.38 -0.75 4.34 4.27 3fubB1 ALA 100 HB3 0.03 -0.06 -0.02 -0.04 1.41 1.32 3fubB1 CYS 101 H 0.02 0.40 0.20 -0.55 8.50 8.58 3fubB1 CYS 101 HA 0.02 0.11 0.78 -0.75 4.58 4.74 3fubB1 CYS 101 HB2 0.02 -0.01 -0.07 -0.04 2.97 2.88 3fubB1 CYS 101 HB3 0.03 0.06 -0.01 -0.04 2.97 3.01 3fubB1 CYS 102 H 0.02 0.21 0.01 -0.55 8.50 8.18 3fubB1 CYS 102 HA -0.00 0.12 0.45 -0.75 4.58 4.39 3fubB1 CYS 102 HB2 0.00 -0.04 -0.23 -0.04 2.97 2.66 3fubB1 CYS 102 HB3 0.02 0.09 -0.09 -0.04 2.97 2.94 3fubB1 ARG 103 H -0.02 0.65 0.38 -0.55 8.46 8.93 3fubB1 ARG 103 HA 0.00 0.17 0.80 -0.75 4.34 4.57 3fubB1 ARG 103 HB2 -0.01 -0.02 0.00 -0.04 1.90 1.84 3fubB1 ARG 103 HB3 0.00 0.07 0.06 -0.04 1.80 1.89 3fubB1 ARG 103 HG2 0.02 -0.12 -0.72 -0.04 1.67 0.80 3fubB1 ARG 103 HG3 0.02 -0.03 -0.10 -0.04 1.67 1.52 3fubB1 ARG 103 HD2 0.04 0.08 0.03 -0.04 3.22 3.33 3fubB1 ARG 103 HD3 0.04 -0.03 -0.10 -0.04 3.22 3.09 3fubB1 PRO 104 HA -0.20 0.19 0.72 -0.51 4.44 4.64 3fubB1 PRO 104 HB2 -0.77 0.01 -0.01 -0.04 2.28 1.48 3fubB1 PRO 104 HB3 -0.53 0.00 0.10 -0.04 2.02 1.55 3fubB1 PRO 104 HG2 0.03 0.08 0.06 -0.04 2.03 2.16 3fubB1 PRO 104 HG3 -0.07 -0.00 0.08 -0.04 2.03 2.00 3fubB1 PRO 104 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 3fubB1 PRO 104 HD3 0.01 0.15 0.24 -0.04 3.65 4.01 3fubB1 ILE 105 H -0.19 0.62 0.33 -0.55 8.25 8.46 3fubB1 ILE 105 HA -0.11 0.22 0.87 -0.75 4.18 4.40 3fubB1 ILE 105 HB -0.06 -0.00 0.03 -0.04 1.89 1.82 3fubB1 ILE 105 HG12 -0.08 -0.06 -0.53 -0.04 1.49 0.78 3fubB1 ILE 105 HG13 -0.10 -0.02 -0.31 -0.04 1.21 0.75 3fubB1 ILE 105 HG23 -0.06 0.00 -0.17 -0.04 0.93 0.66 3fubB1 ILE 105 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.64 3fubB1 ALA 106 H -0.27 0.23 0.27 -0.55 8.40 8.09 3fubB1 ALA 106 HA -0.10 0.20 0.59 -0.75 4.34 4.27 3fubB1 ALA 106 HB3 -0.07 0.02 0.01 -0.04 1.41 1.33 3fubB1 PHE 107 H 0.10 0.23 0.17 -0.55 8.34 8.29 3fubB1 PHE 107 HA -0.05 0.13 1.15 -0.75 4.62 5.09 3fubB1 PHE 107 HB2 0.00 -0.03 0.11 -0.04 3.15 3.19 3fubB1 PHE 107 HB3 -0.02 0.03 0.13 -0.04 3.06 3.16 3fubB1 PHE 107 HD2 -0.02 0.05 -0.20 -0.04 7.28 7.08 3fubB1 PHE 107 HE2 0.02 0.03 -0.13 -0.04 7.38 7.26 3fubB1 PHE 107 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 3fubB1 ASP 108 H 0.08 0.70 0.17 -0.55 8.40 8.79 3fubB1 ASP 108 HA 0.03 0.05 0.43 -0.75 4.63 4.39 3fubB1 ASP 108 HB2 -0.11 -0.04 -0.01 -0.04 2.71 2.51 3fubB1 ASP 108 HB3 0.04 0.08 0.07 -0.04 2.70 2.85 3fubB1 ASP 109 H 0.07 0.08 0.13 -0.55 8.40 8.14 3fubB1 ASP 109 HA 0.08 0.06 0.58 -0.75 4.63 4.60 3fubB1 ASP 109 HB2 0.08 -0.00 0.10 -0.04 2.71 2.84 3fubB1 ASP 109 HB3 0.06 0.06 0.09 -0.04 2.70 2.88 3fubB1 ASP 110 H 0.08 0.06 0.18 -0.55 8.40 8.17 3fubB1 ASP 110 HA 0.15 0.16 0.54 -0.75 4.63 4.72 3fubB1 ASP 110 HB2 0.04 -0.04 0.08 -0.04 2.71 2.74 3fubB1 ASP 110 HB3 0.03 0.02 -0.06 -0.04 2.70 2.65 3fubB1 LEU 111 H -0.09 0.50 0.36 -0.55 8.37 8.59 3fubB1 LEU 111 HA 0.04 0.17 1.02 -0.75 4.35 4.83 3fubB1 LEU 111 HB2 -0.04 0.07 0.05 -0.04 1.64 1.68 3fubB1 LEU 111 HB3 -0.32 -0.08 0.15 -0.04 1.64 1.34 3fubB1 LEU 111 HG 0.06 0.04 0.10 -0.04 1.64 1.80 3fubB1 LEU 111 HD13 0.10 0.01 0.08 -0.04 0.93 1.08 3fubB1 LEU 111 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.66 3fubB1 SER 112 H 0.06 0.20 0.19 -0.55 8.46 8.37 3fubB1 SER 112 HA 0.03 0.34 1.05 -0.75 4.49 5.16 3fubB1 SER 112 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 3fubB1 SER 112 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 3fubB1 PHE 113 H -0.12 0.45 0.35 -0.55 8.34 8.47 3fubB1 PHE 113 HA 0.08 0.08 0.56 -0.75 4.62 4.58 3fubB1 PHE 113 HB2 -0.02 -0.06 0.02 -0.04 3.15 3.05 3fubB1 PHE 113 HB3 -0.02 0.19 -0.16 -0.04 3.06 3.02 3fubB1 PHE 113 HD2 -0.09 0.02 -0.45 -0.04 7.28 6.72 3fubB1 PHE 113 HE2 -0.35 -0.02 -0.23 -0.04 7.38 6.73 3fubB1 PHE 113 HZ -2.07 0.03 -0.19 -0.04 7.32 5.06 3fubB1 LEU 114 H 0.12 0.17 0.16 -0.55 8.37 8.28 3fubB1 LEU 114 HA -0.32 0.23 0.84 -0.75 4.35 4.34 3fubB1 LEU 114 HB2 -0.47 -0.02 0.02 -0.04 1.64 1.12 3fubB1 LEU 114 HB3 -0.10 -0.03 0.15 -0.04 1.64 1.62 3fubB1 LEU 114 HG -0.22 0.15 -0.13 -0.04 1.64 1.40 3fubB1 LEU 114 HD13 -0.82 0.00 -0.29 -0.04 0.93 -0.22 3fubB1 LEU 114 HD23 -0.14 -0.00 -0.03 -0.04 0.89 0.67 3fubB1 ASP 115 H -0.02 0.73 0.27 -0.55 8.40 8.84 3fubB1 ASP 115 HA 0.17 0.00 0.58 -0.75 4.63 4.63 3fubB1 ASP 115 HB2 0.16 0.08 0.12 -0.04 2.71 3.02 3fubB1 ASP 115 HB3 0.23 0.06 0.03 -0.04 2.70 2.98 3fubB1 ASP 116 H 0.07 0.72 0.43 -0.55 8.40 9.07 3fubB1 ASP 116 HA 0.01 0.10 0.47 -0.75 4.63 4.45 3fubB1 ASP 116 HB2 0.03 0.08 0.13 -0.04 2.71 2.91 3fubB1 ASP 116 HB3 0.01 0.02 0.12 -0.04 2.70 2.81 3fubB1 ASN 117 H 0.04 0.00 -0.35 -0.55 8.53 7.67 3fubB1 ASN 117 HA 0.00 0.23 0.73 -0.75 4.76 4.97 3fubB1 ASN 117 HB2 0.03 0.02 0.02 -0.04 2.88 2.91 3fubB1 ASN 117 HB3 0.04 -0.06 0.05 -0.04 2.79 2.79 3fubB1 ASN 117 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 3fubB1 ASN 117 HD22 0.04 -0.05 -0.02 -0.04 7.74 7.67 3fubB1 LEU 118 H -0.04 0.34 -0.42 -0.55 8.37 7.70 3fubB1 LEU 118 HA -0.13 0.05 0.22 -0.75 4.35 3.74 3fubB1 LEU 118 HB2 -0.04 0.14 -0.01 -0.04 1.64 1.69 3fubB1 LEU 118 HB3 -0.07 -0.03 0.14 -0.04 1.64 1.63 3fubB1 LEU 118 HG -0.03 -0.01 -0.32 -0.04 1.64 1.24 3fubB1 LEU 118 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 3fubB1 LEU 118 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 3fubB1 VAL 119 H -0.07 -0.00 -0.19 -0.55 8.24 7.43 3fubB1 VAL 119 HA -0.13 0.19 0.90 -0.75 4.13 4.33 3fubB1 VAL 119 HB 0.00 -0.13 -0.00 -0.04 2.12 1.96 3fubB1 VAL 119 HG13 -0.26 0.06 -0.01 -0.04 0.97 0.72 3fubB1 VAL 119 HG23 -0.02 0.07 -0.14 -0.04 0.95 0.81 3fubB1 TYR 120 H -0.07 0.16 0.15 -0.55 8.29 7.98 3fubB1 TYR 120 HA -0.24 0.23 0.92 -0.75 4.56 4.72 3fubB1 TYR 120 HB2 -0.17 -0.00 0.09 -0.04 3.06 2.94 3fubB1 TYR 120 HB3 -0.19 0.02 -0.02 -0.04 2.98 2.75 3fubB1 TYR 120 HD2 -0.09 0.00 -0.12 -0.04 7.15 6.90 3fubB1 TYR 120 HE2 -0.03 0.00 -0.07 -0.04 6.85 6.71 3fubB1 HIS 121 H -0.39 0.49 0.40 -0.55 8.41 8.36 3fubB1 HIS 121 HA -0.20 0.15 0.64 -0.75 4.63 4.47 3fubB1 HIS 121 HB2 -1.63 -0.05 -0.04 -0.04 3.26 1.50 3fubB1 HIS 121 HB3 -0.44 0.04 -0.00 -0.04 3.20 2.75 3fubB1 HIS 121 HD2 -0.35 -0.03 -0.26 -0.04 6.97 6.29 3fubB1 HIS 121 HE1 0.11 0.02 -0.05 -0.04 7.75 7.78 3fubB1 ILE 122 H -0.03 0.25 0.13 -0.55 8.25 8.05 3fubB1 ILE 122 HA -0.04 0.27 1.05 -0.75 4.18 4.71 3fubB1 ILE 122 HB -0.01 -0.00 0.03 -0.04 1.89 1.86 3fubB1 ILE 122 HG12 -0.07 0.03 -0.20 -0.04 1.49 1.21 3fubB1 ILE 122 HG13 -0.08 -0.14 -0.40 -0.04 1.21 0.55 3fubB1 ILE 122 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.66 3fubB1 ILE 122 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72 3fubB1 LEU 123 H 0.01 0.89 0.30 -0.55 8.37 9.03 3fubB1 LEU 123 HA 0.06 0.15 0.89 -0.75 4.35 4.69 3fubB1 LEU 123 HB2 -0.30 -0.02 0.22 -0.04 1.64 1.50 3fubB1 LEU 123 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.48 3fubB1 LEU 123 HG 0.22 -0.02 -0.14 -0.04 1.64 1.65 3fubB1 LEU 123 HD13 -0.10 -0.00 -0.09 -0.04 0.93 0.70 3fubB1 LEU 123 HD23 0.20 0.03 -0.06 -0.04 0.89 1.01 3fubB1 ARG 124 H 0.07 0.28 0.14 -0.55 8.46 8.39 3fubB1 ARG 124 HA 0.11 0.10 0.94 -0.75 4.34 4.73 3fubB1 ARG 124 HB2 0.03 0.05 0.08 -0.04 1.90 2.02 3fubB1 ARG 124 HB3 0.00 0.05 -0.06 -0.04 1.80 1.75 3fubB1 ARG 124 HG2 0.03 -0.02 -0.00 -0.04 1.67 1.64 3fubB1 ARG 124 HG3 0.03 -0.03 -0.23 -0.04 1.67 1.40 3fubB1 ARG 124 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 3fubB1 ARG 124 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 3fubB1 LYS 125 H 0.08 0.20 0.09 -0.55 8.42 8.24 3fubB1 LYS 125 HA -0.18 0.05 0.31 -0.75 4.32 3.75 3fubB1 LYS 125 HB2 -0.33 0.10 -0.17 -0.04 1.87 1.43 3fubB1 LYS 125 HB3 -1.23 0.04 0.18 -0.04 1.79 0.74 3fubB1 LYS 125 HG2 -0.57 -0.00 0.03 -0.04 1.46 0.88 3fubB1 LYS 125 HG3 -0.16 -0.05 0.01 -0.04 1.46 1.22 3fubB1 LYS 125 HD2 -0.20 0.01 -0.07 -0.04 1.69 1.39 3fubB1 LYS 125 HD3 -0.38 0.03 -0.02 -0.04 1.68 1.26 3fubB1 LYS 125 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 3fubB1 LYS 125 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 3fubB1 HIS 126 H 0.37 0.04 -0.34 -0.55 8.41 7.93 3fubB1 HIS 126 HA 0.12 0.18 0.49 -0.75 4.63 4.66 3fubB1 HIS 126 HB2 0.16 0.02 -0.02 -0.04 3.26 3.38 3fubB1 HIS 126 HB3 0.10 -0.04 -0.15 -0.04 3.20 3.06 3fubB1 HIS 126 HD2 0.21 -0.02 -0.16 -0.04 6.97 6.97 3fubB1 HIS 126 HE1 0.09 0.49 -0.02 -0.04 7.75 8.26 3fubB1 SER 127 H -0.37 0.04 -0.06 -0.55 8.46 7.52 3fubB1 SER 127 HA -0.08 0.32 0.97 -0.75 4.49 4.95 3fubB1 SER 127 HB2 -0.33 0.02 -0.08 -0.04 3.95 3.53 3fubB1 SER 127 HB3 -0.41 -0.05 0.03 -0.04 3.93 3.46 3fubB1 ALA 128 H -0.19 0.45 0.20 -0.55 8.40 8.31 3fubB1 ALA 128 HA -0.18 0.13 0.84 -0.75 4.34 4.38 3fubB1 ALA 128 HB3 -0.19 0.01 -0.05 -0.04 1.41 1.14 3fubB1 LYS 129 H -0.19 0.89 0.25 -0.55 8.42 8.81 3fubB1 LYS 129 HA -0.08 0.15 0.66 -0.75 4.32 4.29 3fubB1 LYS 129 HB2 -0.04 -0.01 -0.56 -0.04 1.87 1.22 3fubB1 LYS 129 HB3 -0.07 -0.10 -0.24 -0.04 1.79 1.33 3fubB1 LYS 129 HG2 -0.04 -0.01 -0.19 -0.04 1.46 1.18 3fubB1 LYS 129 HG3 -0.04 -0.00 -0.04 -0.04 1.46 1.34 3fubB1 LYS 129 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 3fubB1 LYS 129 HD3 0.00 0.03 -0.14 -0.04 1.68 1.54 3fubB1 LYS 129 HE2 -0.02 -0.06 -0.09 -0.04 2.99 2.79 3fubB1 LYS 129 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.85 3fubB1 ARG 130 H -0.16 0.15 0.26 -0.55 8.46 8.15 3fubB1 ARG 130 HA -0.10 0.22 0.65 -0.75 4.34 4.36 3fubB1 ARG 130 HB2 -0.09 -0.08 -0.05 -0.04 1.90 1.64 3fubB1 ARG 130 HB3 -0.07 0.07 0.01 -0.04 1.80 1.77 3fubB1 ARG 130 HG2 -0.06 0.08 0.05 -0.04 1.67 1.70 3fubB1 ARG 130 HG3 -0.06 -0.03 -0.38 -0.04 1.67 1.16 3fubB1 ARG 130 HD2 -0.04 0.03 -0.03 -0.04 3.22 3.13 3fubB1 ARG 130 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 3fubB1 CYS 131 H -0.08 0.28 0.13 -0.55 8.50 8.28 3fubB1 CYS 131 HA -0.10 0.23 1.05 -0.75 4.58 5.01 3fubB1 CYS 131 HB2 -0.07 0.03 -0.20 -0.04 2.97 2.68 3fubB1 CYS 131 HB3 -0.06 0.07 -0.21 -0.04 2.97 2.72 3fubB1 GLY 132 H -0.05 0.61 0.27 -0.55 8.43 8.71 3fubB1 GLY 132 HA2 -0.03 0.14 0.56 -0.51 4.01 4.18 3fubB1 GLY 132 HA3 -0.03 0.03 0.29 -0.51 4.01 3.79 3fubB1 CYS 133 H -0.01 0.15 0.11 -0.55 8.50 8.20 3fubB1 CYS 133 HA 0.00 0.33 0.66 -0.75 4.58 4.81 3fubB1 CYS 133 HB2 0.00 0.00 0.15 -0.04 2.97 3.08 3fubB1 CYS 133 HB3 0.01 -0.06 -0.08 -0.04 2.97 2.80 3fubB1 ILE 134 H 0.01 0.56 0.15 -0.55 8.25 8.42 3fubB1 ILE 134 HA 0.01 0.21 0.71 -0.75 4.18 4.36 3fubB1 ILE 134 HB 0.00 0.02 0.01 -0.04 1.89 1.88 3fubB1 ILE 134 HG12 -0.00 0.12 -0.01 -0.04 1.49 1.55 3fubB1 ILE 134 HG13 0.01 -0.04 0.09 -0.04 1.21 1.23 3fubB1 ILE 134 HG23 -0.01 -0.00 -0.33 -0.04 0.93 0.54 3fubB1 ILE 134 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80