============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 4 1.040 -26.305 35.749 8.151 -99.200 -91.000 TRP6 4 1.020 -27.856 36.937 6.808 -99.200 -91.000 TYR 12 0.840 -19.869 48.074 6.538 -99.200 -91.000 TYR 17 0.840 -27.400 42.600 10.194 -99.200 -91.000 TYR 32 0.840 -34.681 60.264 13.985 -99.200 -91.000 TRP 38 1.040 -30.363 64.585 18.490 -99.200 -91.000 TRP6 38 1.020 -31.472 62.682 17.639 -99.200 -91.000 PHE 44 1.000 -11.441 61.508 6.735 -99.200 -91.000 HIS 48 0.900 -6.155 49.694 11.272 -99.200 -91.000 PHE 50 1.000 -15.208 46.173 8.619 -99.200 -91.000 TYR 52 0.840 -6.995 47.866 14.900 -99.200 -91.000 HIS 55 0.900 -2.061 50.167 19.707 -99.200 -91.000 HIS 56 0.900 -4.450 47.305 28.009 -99.200 -91.000 TYR 61 0.840 -7.432 49.712 24.104 -99.200 -91.000 TYR 62 0.840 -13.856 45.927 22.242 -99.200 -91.000 TYR 66 0.840 -11.735 57.897 20.104 -99.200 -91.000 TRP 67 1.040 -13.904 54.811 11.733 -99.200 -91.000 TRP6 67 1.020 -15.507 54.541 10.023 -99.200 -91.000 TRP 70 1.040 -15.638 66.542 5.433 -99.200 -91.000 TRP6 70 1.020 -13.909 66.309 3.834 -99.200 -91.000 PHE 75 1.000 -20.358 72.474 17.138 -99.200 -91.000 TYR 94 0.840 -9.627 61.729 2.926 -99.200 -91.000 PHE 98 1.000 -14.860 50.628 5.048 -99.200 -91.000 PHE 104 1.000 -20.756 64.465 18.002 -99.200 -91.000 PHE 115 1.000 -27.059 57.611 8.368 -99.200 -91.000 TYR 118 0.840 -17.748 56.252 -0.825 -99.200 -91.000 TYR 123 0.840 -14.220 46.724 2.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8rucI1 MET 1 HA 0.03 -0.08 0.20 -0.75 4.52 3.92 8rucI1 MET 1 HB2 0.02 -0.03 0.05 -0.04 2.15 2.14 8rucI1 MET 1 HB3 0.02 -0.03 0.02 -0.04 2.03 2.00 8rucI1 MET 1 HG2 0.03 0.05 -0.17 -0.04 2.63 2.50 8rucI1 MET 1 HG3 0.02 -0.01 0.01 -0.04 2.56 2.54 8rucI1 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 8rucI1 GLN 2 H 0.05 0.13 0.11 -0.55 8.47 8.21 8rucI1 GLN 2 HA 0.05 0.19 0.94 -0.75 4.36 4.78 8rucI1 GLN 2 HB2 0.10 -0.04 0.04 -0.04 2.15 2.21 8rucI1 GLN 2 HB3 0.09 0.04 0.01 -0.04 2.02 2.12 8rucI1 GLN 2 HG2 0.04 0.08 -0.10 -0.04 2.40 2.39 8rucI1 GLN 2 HG3 0.05 -0.02 -0.18 -0.04 2.39 2.19 8rucI1 GLN 2 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.92 8rucI1 GLN 2 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 8rucI1 VAL 3 H 0.06 0.17 0.10 -0.55 8.24 8.01 8rucI1 VAL 3 HA 0.11 0.10 0.76 -0.75 4.13 4.34 8rucI1 VAL 3 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 8rucI1 VAL 3 HG13 0.06 0.04 -0.12 -0.04 0.97 0.91 8rucI1 VAL 3 HG23 0.04 0.01 -0.07 -0.04 0.95 0.88 8rucI1 TRP 4 H 0.30 0.11 0.11 -0.55 7.97 7.94 8rucI1 TRP 4 HA 0.02 0.09 0.42 -0.75 4.62 4.39 8rucI1 TRP 4 HB2 0.02 -0.03 0.12 -0.04 3.23 3.29 8rucI1 TRP 4 HB3 0.02 -0.03 0.11 -0.04 3.23 3.28 8rucI1 TRP 4 HD1 0.03 -0.03 -0.05 -0.04 7.22 7.13 8rucI1 TRP 4 HE1 0.09 -0.01 -0.02 -0.04 10.20 10.22 8rucI1 TRP 4 HE3 0.03 -0.04 -0.03 -0.04 7.59 7.52 8rucI1 TRP 4 HZ2 0.08 0.01 -0.01 -0.04 7.44 7.48 8rucI1 TRP 4 HZ3 0.04 -0.03 -0.01 -0.04 7.13 7.09 8rucI1 TRP 4 HH2 0.07 0.02 -0.00 -0.04 7.19 7.24 8rucI1 PRO 5 HA -0.17 -0.03 0.42 -0.51 4.44 4.15 8rucI1 PRO 5 HB2 -0.53 0.07 -0.06 -0.04 2.28 1.72 8rucI1 PRO 5 HB3 -0.26 -0.02 0.08 -0.04 2.02 1.78 8rucI1 PRO 5 HG2 -0.51 0.05 0.07 -0.04 2.03 1.60 8rucI1 PRO 5 HG3 -0.27 0.04 0.11 -0.04 2.03 1.87 8rucI1 PRO 5 HD2 -1.79 0.09 0.18 -0.04 3.68 2.12 8rucI1 PRO 5 HD3 -0.36 0.17 0.27 -0.04 3.65 3.69 8rucI1 ILE 6 H -0.11 -0.01 0.20 -0.55 8.25 7.77 8rucI1 ILE 6 HA -0.05 0.23 0.76 -0.75 4.18 4.37 8rucI1 ILE 6 HB -0.03 0.02 0.06 -0.04 1.89 1.90 8rucI1 ILE 6 HG12 0.00 -0.03 -0.00 -0.04 1.49 1.41 8rucI1 ILE 6 HG13 -0.00 -0.02 0.06 -0.04 1.21 1.21 8rucI1 ILE 6 HG23 -0.04 -0.03 -0.11 -0.04 0.93 0.71 8rucI1 ILE 6 HD13 0.04 0.04 -0.05 -0.04 0.88 0.86 8rucI1 LEU 7 H -0.10 -0.00 0.12 -0.55 8.37 7.84 8rucI1 LEU 7 HA -0.06 0.15 0.81 -0.75 4.35 4.49 8rucI1 LEU 7 HB2 -0.07 0.01 0.08 -0.04 1.64 1.61 8rucI1 LEU 7 HB3 -0.06 0.04 -0.01 -0.04 1.64 1.57 8rucI1 LEU 7 HG -0.04 -0.06 -0.08 -0.04 1.64 1.41 8rucI1 LEU 7 HD13 -0.04 0.01 0.01 -0.04 0.93 0.86 8rucI1 LEU 7 HD23 -0.03 0.02 -0.00 -0.04 0.89 0.83 8rucI1 ASN 8 H -0.06 0.13 0.15 -0.55 8.53 8.21 8rucI1 ASN 8 HA -0.05 0.00 0.36 -0.75 4.76 4.31 8rucI1 ASN 8 HB2 -0.08 0.14 0.01 -0.04 2.88 2.91 8rucI1 ASN 8 HB3 -0.06 0.06 0.22 -0.04 2.79 2.98 8rucI1 ASN 8 HD21 -0.06 -0.01 -0.04 -0.04 7.03 6.88 8rucI1 ASN 8 HD22 -0.07 0.04 -0.12 -0.04 7.74 7.56 8rucI1 LEU 9 H -0.09 0.08 -0.41 -0.55 8.37 7.40 8rucI1 LEU 9 HA -0.09 0.31 0.88 -0.75 4.35 4.69 8rucI1 LEU 9 HB2 -0.14 -0.02 -0.30 -0.04 1.64 1.15 8rucI1 LEU 9 HB3 -0.09 -0.02 0.07 -0.04 1.64 1.55 8rucI1 LEU 9 HG -0.31 -0.02 -0.36 -0.04 1.64 0.92 8rucI1 LEU 9 HD13 -0.80 0.07 -0.06 -0.04 0.93 0.10 8rucI1 LEU 9 HD23 -0.26 0.04 -0.04 -0.04 0.89 0.59 8rucI1 LYS 10 H -0.07 0.06 -0.29 -0.55 8.42 7.57 8rucI1 LYS 10 HA -0.26 -0.00 0.42 -0.75 4.32 3.73 8rucI1 LYS 10 HB2 -0.04 0.03 0.03 -0.04 1.87 1.85 8rucI1 LYS 10 HB3 -0.65 0.10 -0.04 -0.04 1.79 1.16 8rucI1 LYS 10 HG2 -0.27 -0.11 -0.00 -0.04 1.46 1.04 8rucI1 LYS 10 HG3 -0.61 0.02 -0.01 -0.04 1.46 0.81 8rucI1 LYS 10 HD2 -1.40 0.05 0.01 -0.04 1.69 0.31 8rucI1 LYS 10 HD3 -0.44 0.00 0.01 -0.04 1.68 1.21 8rucI1 LYS 10 HE2 -0.58 -0.00 -0.02 -0.04 2.99 2.35 8rucI1 LYS 10 HE3 -0.40 0.01 -0.01 -0.04 2.99 2.55 8rucI1 LYS 11 H -0.22 0.07 0.20 -0.55 8.42 7.92 8rucI1 LYS 11 HA -0.11 0.28 0.83 -0.75 4.32 4.57 8rucI1 LYS 11 HB2 0.01 -0.04 0.08 -0.04 1.87 1.87 8rucI1 LYS 11 HB3 0.01 -0.13 0.07 -0.04 1.79 1.70 8rucI1 LYS 11 HG2 -0.12 0.21 -0.29 -0.04 1.46 1.22 8rucI1 LYS 11 HG3 -0.41 -0.06 -0.06 -0.04 1.46 0.88 8rucI1 LYS 11 HD2 -0.47 -0.13 -0.16 -0.04 1.69 0.89 8rucI1 LYS 11 HD3 -0.11 0.14 0.01 -0.04 1.68 1.69 8rucI1 LYS 11 HE2 -0.74 -0.09 -0.06 -0.04 2.99 2.05 8rucI1 LYS 11 HE3 -0.40 0.14 0.01 -0.04 2.99 2.70 8rucI1 TYR 12 H 0.19 0.17 0.06 -0.55 8.29 8.17 8rucI1 TYR 12 HA 0.11 0.23 0.88 -0.75 4.56 5.03 8rucI1 TYR 12 HB2 0.11 0.00 0.10 -0.04 3.06 3.22 8rucI1 TYR 12 HB3 0.08 -0.03 0.13 -0.04 2.98 3.12 8rucI1 TYR 12 HD2 0.06 -0.00 -0.07 -0.04 7.15 7.10 8rucI1 TYR 12 HE2 0.01 0.08 -0.10 -0.04 6.85 6.79 8rucI1 GLU 13 H 0.10 0.09 -0.11 -0.55 8.60 8.13 8rucI1 GLU 13 HA 0.08 0.02 0.30 -0.75 4.29 3.93 8rucI1 GLU 13 HB2 0.02 0.23 -0.13 -0.04 2.09 2.18 8rucI1 GLU 13 HB3 0.01 -0.20 0.27 -0.04 1.99 2.03 8rucI1 GLU 13 HG2 -0.01 -0.00 -0.11 -0.04 2.34 2.18 8rucI1 GLU 13 HG3 -0.06 0.04 -0.04 -0.04 2.34 2.24 8rucI1 THR 14 H 0.05 0.16 0.20 -0.55 8.28 8.15 8rucI1 THR 14 HA 0.07 -0.10 0.40 -0.75 4.39 4.01 8rucI1 THR 14 HB 0.08 0.26 0.28 -0.04 4.32 4.90 8rucI1 THR 14 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 8rucI1 LEU 15 H 0.08 0.09 0.19 -0.55 8.37 8.17 8rucI1 LEU 15 HA 0.05 -0.02 0.36 -0.75 4.35 3.98 8rucI1 LEU 15 HB2 0.04 0.27 0.43 -0.04 1.64 2.34 8rucI1 LEU 15 HB3 -0.02 -0.01 0.19 -0.04 1.64 1.75 8rucI1 LEU 15 HG -0.05 -0.01 -0.37 -0.04 1.64 1.17 8rucI1 LEU 15 HD13 -0.40 -0.00 -0.01 -0.04 0.93 0.47 8rucI1 LEU 15 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 8rucI1 SER 16 H 0.17 0.46 -0.22 -0.55 8.46 8.32 8rucI1 SER 16 HA 0.13 0.19 0.36 -0.75 4.49 4.41 8rucI1 SER 16 HB2 0.23 0.05 0.14 -0.04 3.95 4.33 8rucI1 SER 16 HB3 0.25 0.10 -0.07 -0.04 3.93 4.17 8rucI1 TYR 17 H 0.28 -0.03 -0.31 -0.55 8.29 7.68 8rucI1 TYR 17 HA 0.14 0.24 0.79 -0.75 4.56 4.96 8rucI1 TYR 17 HB2 0.03 -0.09 0.01 -0.04 3.06 2.98 8rucI1 TYR 17 HB3 0.04 0.01 0.09 -0.04 2.98 3.09 8rucI1 TYR 17 HD2 0.06 -0.04 -0.03 -0.04 7.15 7.10 8rucI1 TYR 17 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.81 8rucI1 LEU 18 H 0.12 0.29 -0.27 -0.55 8.37 7.96 8rucI1 LEU 18 HA 0.09 0.12 0.76 -0.75 4.35 4.56 8rucI1 LEU 18 HB2 0.04 0.17 0.01 -0.04 1.64 1.82 8rucI1 LEU 18 HB3 0.03 -0.00 0.10 -0.04 1.64 1.73 8rucI1 LEU 18 HG 0.07 -0.18 -0.09 -0.04 1.64 1.40 8rucI1 LEU 18 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 8rucI1 LEU 18 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 8rucI1 PRO 19 HA 0.04 0.09 0.35 -0.51 4.44 4.41 8rucI1 PRO 19 HB2 0.02 0.01 -0.00 -0.04 2.28 2.27 8rucI1 PRO 19 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 8rucI1 PRO 19 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 8rucI1 PRO 19 HG3 0.04 0.05 0.07 -0.04 2.03 2.16 8rucI1 PRO 19 HD2 0.03 0.04 0.16 -0.04 3.68 3.87 8rucI1 PRO 19 HD3 0.05 0.11 0.22 -0.04 3.65 3.99 8rucI1 PRO 20 HA 0.03 0.06 0.42 -0.51 4.44 4.44 8rucI1 PRO 20 HB2 0.02 0.03 -0.05 -0.04 2.28 2.24 8rucI1 PRO 20 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 8rucI1 PRO 20 HG2 0.02 -0.04 0.06 -0.04 2.03 2.02 8rucI1 PRO 20 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 8rucI1 PRO 20 HD2 0.03 0.02 0.22 -0.04 3.68 3.91 8rucI1 PRO 20 HD3 0.03 0.20 0.15 -0.04 3.65 3.99 8rucI1 LEU 21 H 0.03 0.13 0.14 -0.55 8.37 8.13 8rucI1 LEU 21 HA 0.00 0.03 0.50 -0.75 4.35 4.13 8rucI1 LEU 21 HB2 0.04 0.03 0.10 -0.04 1.64 1.77 8rucI1 LEU 21 HB3 0.00 -0.09 -0.03 -0.04 1.64 1.48 8rucI1 LEU 21 HG 0.01 0.09 0.06 -0.04 1.64 1.75 8rucI1 LEU 21 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.79 8rucI1 LEU 21 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 8rucI1 THR 22 H 0.01 0.05 0.20 -0.55 8.28 7.99 8rucI1 THR 22 HA 0.02 0.25 0.63 -0.75 4.39 4.54 8rucI1 THR 22 HB 0.01 -0.05 0.18 -0.04 4.32 4.42 8rucI1 THR 22 HG23 0.01 0.07 0.05 -0.04 1.22 1.30 8rucI1 THR 23 H 0.02 0.22 0.16 -0.55 8.28 8.13 8rucI1 THR 23 HA 0.03 0.15 0.36 -0.75 4.39 4.17 8rucI1 THR 23 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 8rucI1 THR 23 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 8rucI1 ASP 24 H 0.01 0.09 -0.18 -0.55 8.40 7.78 8rucI1 ASP 24 HA 0.02 0.11 0.47 -0.75 4.63 4.48 8rucI1 ASP 24 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 8rucI1 ASP 24 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 8rucI1 GLN 25 H 0.01 0.05 -0.21 -0.55 8.47 7.77 8rucI1 GLN 25 HA -0.02 0.08 0.42 -0.75 4.36 4.09 8rucI1 GLN 25 HB2 -0.01 -0.07 0.19 -0.04 2.15 2.23 8rucI1 GLN 25 HB3 -0.03 0.10 0.05 -0.04 2.02 2.09 8rucI1 GLN 25 HG2 -0.02 0.05 0.03 -0.04 2.40 2.43 8rucI1 GLN 25 HG3 -0.00 -0.11 0.07 -0.04 2.39 2.30 8rucI1 GLN 25 HE21 -0.00 0.09 0.01 -0.04 6.97 7.02 8rucI1 GLN 25 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 8rucI1 LEU 26 H 0.02 0.56 -0.23 -0.55 8.37 8.17 8rucI1 LEU 26 HA 0.01 0.07 0.38 -0.75 4.35 4.06 8rucI1 LEU 26 HB2 0.07 0.09 -0.00 -0.04 1.64 1.75 8rucI1 LEU 26 HB3 0.06 0.08 0.11 -0.04 1.64 1.85 8rucI1 LEU 26 HG 0.14 -0.08 -0.18 -0.04 1.64 1.49 8rucI1 LEU 26 HD13 0.30 0.00 0.01 -0.04 0.93 1.21 8rucI1 LEU 26 HD23 0.09 0.01 -0.02 -0.04 0.89 0.93 8rucI1 ALA 27 H 0.04 0.51 -0.12 -0.55 8.40 8.28 8rucI1 ALA 27 HA 0.06 -0.01 0.38 -0.75 4.34 4.01 8rucI1 ALA 27 HB3 0.03 0.03 0.12 -0.04 1.41 1.56 8rucI1 ARG 28 H 0.02 0.48 -0.32 -0.55 8.46 8.09 8rucI1 ARG 28 HA 0.03 -0.01 0.39 -0.75 4.34 4.00 8rucI1 ARG 28 HB2 -0.02 0.18 0.14 -0.04 1.90 2.16 8rucI1 ARG 28 HB3 -0.00 -0.04 0.02 -0.04 1.80 1.74 8rucI1 ARG 28 HG2 0.01 0.18 0.06 -0.04 1.67 1.88 8rucI1 ARG 28 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.57 8rucI1 ARG 28 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 8rucI1 ARG 28 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16 8rucI1 GLN 29 H -0.01 0.45 -0.21 -0.55 8.47 8.15 8rucI1 GLN 29 HA 0.03 0.03 0.52 -0.75 4.36 4.19 8rucI1 GLN 29 HB2 -0.16 0.13 0.15 -0.04 2.15 2.23 8rucI1 GLN 29 HB3 -0.33 -0.05 0.03 -0.04 2.02 1.63 8rucI1 GLN 29 HG2 -0.19 0.25 0.10 -0.04 2.40 2.52 8rucI1 GLN 29 HG3 -0.57 -0.00 0.01 -0.04 2.39 1.79 8rucI1 GLN 29 HE21 -0.24 -0.01 -0.00 -0.04 6.97 6.68 8rucI1 GLN 29 HE22 -0.25 -0.01 0.01 -0.04 7.69 7.40 8rucI1 VAL 30 H 0.13 0.47 -0.13 -0.55 8.24 8.17 8rucI1 VAL 30 HA 0.21 0.03 0.41 -0.75 4.13 4.03 8rucI1 VAL 30 HB 0.10 0.11 0.14 -0.04 2.12 2.43 8rucI1 VAL 30 HG13 0.09 -0.01 -0.01 -0.04 0.97 0.99 8rucI1 VAL 30 HG23 0.18 0.04 -0.02 -0.04 0.95 1.11 8rucI1 ASP 31 H 0.09 0.49 -0.19 -0.55 8.40 8.25 8rucI1 ASP 31 HA 0.05 -0.02 0.39 -0.75 4.63 4.29 8rucI1 ASP 31 HB2 0.06 0.13 0.21 -0.04 2.71 3.07 8rucI1 ASP 31 HB3 0.05 -0.01 -0.05 -0.04 2.70 2.64 8rucI1 TYR 32 H 0.19 0.53 -0.17 -0.55 8.29 8.29 8rucI1 TYR 32 HA -0.03 -0.00 0.40 -0.75 4.56 4.17 8rucI1 TYR 32 HB2 0.01 0.01 0.12 -0.04 3.06 3.17 8rucI1 TYR 32 HB3 0.06 0.15 0.18 -0.04 2.98 3.33 8rucI1 TYR 32 HD2 0.11 0.00 -0.05 -0.04 7.15 7.18 8rucI1 TYR 32 HE2 0.23 0.01 -0.05 -0.04 6.85 7.01 8rucI1 LEU 33 H 0.24 0.49 -0.21 -0.55 8.37 8.34 8rucI1 LEU 33 HA 0.25 -0.01 0.31 -0.75 4.35 4.14 8rucI1 LEU 33 HB2 0.37 -0.05 -0.01 -0.04 1.64 1.91 8rucI1 LEU 33 HB3 0.22 0.12 0.15 -0.04 1.64 2.10 8rucI1 LEU 33 HG 0.15 0.02 -0.11 -0.04 1.64 1.65 8rucI1 LEU 33 HD13 0.27 -0.01 -0.47 -0.04 0.93 0.68 8rucI1 LEU 33 HD23 0.16 -0.02 -0.23 -0.04 0.89 0.77 8rucI1 LEU 34 H 0.03 0.52 -0.14 -0.55 8.37 8.23 8rucI1 LEU 34 HA -0.02 0.12 0.35 -0.75 4.35 4.06 8rucI1 LEU 34 HB2 0.00 0.04 0.13 -0.04 1.64 1.77 8rucI1 LEU 34 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.58 8rucI1 LEU 34 HG 0.06 0.04 -0.01 -0.04 1.64 1.69 8rucI1 LEU 34 HD13 0.04 -0.04 -0.32 -0.04 0.93 0.57 8rucI1 LEU 34 HD23 0.05 0.04 -0.12 -0.04 0.89 0.81 8rucI1 ASN 35 H -0.12 0.70 -0.06 -0.55 8.53 8.51 8rucI1 ASN 35 HA -0.12 -0.03 0.34 -0.75 4.76 4.19 8rucI1 ASN 35 HB2 -0.19 0.11 0.17 -0.04 2.88 2.93 8rucI1 ASN 35 HB3 -0.14 -0.08 0.06 -0.04 2.79 2.58 8rucI1 ASN 35 HD21 0.01 -0.11 -0.10 -0.04 7.03 6.79 8rucI1 ASN 35 HD22 0.01 -0.04 -0.14 -0.04 7.74 7.53 8rucI1 ASN 36 H -0.60 0.45 -0.44 -0.55 8.53 7.39 8rucI1 ASN 36 HA -0.58 0.07 0.60 -0.75 4.76 4.11 8rucI1 ASN 36 HB2 -2.29 0.12 0.09 -0.04 2.88 0.76 8rucI1 ASN 36 HB3 -2.28 -0.10 0.16 -0.04 2.79 0.52 8rucI1 ASN 36 HD21 -1.17 -0.12 -0.03 -0.04 7.03 5.67 8rucI1 ASN 36 HD22 -1.53 0.40 -0.03 -0.04 7.74 6.54 8rucI1 LYS 37 H -0.30 0.70 -0.38 -0.55 8.42 7.88 8rucI1 LYS 37 HA -0.09 0.08 0.35 -0.75 4.32 3.91 8rucI1 LYS 37 HB2 -0.13 0.13 0.09 -0.04 1.87 1.92 8rucI1 LYS 37 HB3 -0.02 -0.12 0.22 -0.04 1.79 1.84 8rucI1 LYS 37 HG2 -0.17 0.06 -0.25 -0.04 1.46 1.06 8rucI1 LYS 37 HG3 -0.07 -0.09 -0.03 -0.04 1.46 1.23 8rucI1 LYS 37 HD2 -0.03 -0.08 0.05 -0.04 1.69 1.58 8rucI1 LYS 37 HD3 -0.08 0.18 0.08 -0.04 1.68 1.81 8rucI1 LYS 37 HE2 -0.09 0.10 0.04 -0.04 2.99 3.01 8rucI1 LYS 37 HE3 -0.05 -0.08 0.02 -0.04 2.99 2.84 8rucI1 TRP 38 H -0.16 0.35 -0.23 -0.55 7.97 7.38 8rucI1 TRP 38 HA 0.05 0.14 0.76 -0.75 4.62 4.81 8rucI1 TRP 38 HB2 -0.02 0.03 -0.10 -0.04 3.23 3.10 8rucI1 TRP 38 HB3 0.02 -0.13 -0.23 -0.04 3.23 2.85 8rucI1 TRP 38 HD1 0.02 -0.03 -0.10 -0.04 7.22 7.08 8rucI1 TRP 38 HE1 -0.01 -0.07 -0.01 -0.04 10.20 10.08 8rucI1 TRP 38 HE3 -0.08 -0.08 -0.08 -0.04 7.59 7.31 8rucI1 TRP 38 HZ2 -0.03 -0.03 -0.01 -0.04 7.44 7.34 8rucI1 TRP 38 HZ3 -0.17 -0.02 -0.16 -0.04 7.13 6.74 8rucI1 TRP 38 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09 8rucI1 VAL 39 H 0.31 0.44 0.30 -0.55 8.24 8.74 8rucI1 VAL 39 HA 0.14 0.23 0.67 -0.75 4.13 4.42 8rucI1 VAL 39 HB 0.26 -0.12 0.15 -0.04 2.12 2.37 8rucI1 VAL 39 HG13 -0.21 0.05 -0.32 -0.04 0.97 0.45 8rucI1 VAL 39 HG23 0.27 0.01 0.02 -0.04 0.95 1.21 8rucI1 PRO 40 HA 0.03 0.34 0.76 -0.51 4.44 5.06 8rucI1 PRO 40 HB2 0.05 -0.04 -0.00 -0.04 2.28 2.24 8rucI1 PRO 40 HB3 0.06 0.02 0.08 -0.04 2.02 2.13 8rucI1 PRO 40 HG2 0.06 -0.04 0.06 -0.04 2.03 2.07 8rucI1 PRO 40 HG3 0.08 0.10 0.00 -0.04 2.03 2.17 8rucI1 PRO 40 HD2 0.04 0.09 0.27 -0.04 3.68 4.04 8rucI1 PRO 40 HD3 0.09 0.33 0.35 -0.04 3.65 4.37 8rucI1 CYS 41 H -0.04 0.48 0.36 -0.55 8.50 8.76 8rucI1 CYS 41 HA 0.07 0.08 0.56 -0.75 4.58 4.54 8rucI1 CYS 41 HB2 0.17 0.03 -0.27 -0.04 2.97 2.85 8rucI1 CYS 41 HB3 -0.02 -0.04 -0.10 -0.04 2.97 2.77 8rucI1 LEU 42 H 0.18 0.26 0.18 -0.55 8.37 8.44 8rucI1 LEU 42 HA 0.03 0.34 1.14 -0.75 4.35 5.11 8rucI1 LEU 42 HB2 0.27 0.00 0.11 -0.04 1.64 1.98 8rucI1 LEU 42 HB3 0.09 0.04 -0.01 -0.04 1.64 1.73 8rucI1 LEU 42 HG -0.04 0.05 -0.05 -0.04 1.64 1.56 8rucI1 LEU 42 HD13 0.06 -0.02 -0.20 -0.04 0.93 0.74 8rucI1 LEU 42 HD23 -0.24 -0.01 -0.21 -0.04 0.89 0.39 8rucI1 GLU 43 H 0.14 0.56 0.35 -0.55 8.60 9.10 8rucI1 GLU 43 HA 0.22 0.28 0.87 -0.75 4.29 4.90 8rucI1 GLU 43 HB2 0.12 -0.04 -0.03 -0.04 2.09 2.10 8rucI1 GLU 43 HB3 0.26 -0.01 -0.14 -0.04 1.99 2.06 8rucI1 GLU 43 HG2 0.11 0.05 -0.24 -0.04 2.34 2.22 8rucI1 GLU 43 HG3 0.04 -0.07 -0.53 -0.04 2.34 1.74 8rucI1 PHE 44 H -0.19 0.64 0.32 -0.55 8.34 8.56 8rucI1 PHE 44 HA 0.09 0.42 1.08 -0.75 4.62 5.45 8rucI1 PHE 44 HB2 -0.18 0.04 0.04 -0.04 3.15 3.01 8rucI1 PHE 44 HB3 -0.07 -0.02 -0.15 -0.04 3.06 2.77 8rucI1 PHE 44 HD2 -0.17 -0.05 -0.24 -0.04 7.28 6.78 8rucI1 PHE 44 HE2 -0.18 0.02 -0.23 -0.04 7.38 6.95 8rucI1 PHE 44 HZ -0.05 -0.00 -0.09 -0.04 7.32 7.14 8rucI1 GLU 45 H -0.26 0.56 0.30 -0.55 8.60 8.65 8rucI1 GLU 45 HA -0.40 0.01 0.69 -0.75 4.29 3.83 8rucI1 GLU 45 HB2 -1.65 0.05 -0.15 -0.04 2.09 0.30 8rucI1 GLU 45 HB3 -2.15 0.06 -0.06 -0.04 1.99 -0.21 8rucI1 GLU 45 HG2 -0.87 0.37 -0.26 -0.04 2.34 1.54 8rucI1 GLU 45 HG3 -0.50 -0.11 -0.51 -0.04 2.34 1.18 8rucI1 THR 46 H -0.14 0.02 0.15 -0.55 8.28 7.77 8rucI1 THR 46 HA -0.05 0.34 1.08 -0.75 4.39 5.00 8rucI1 THR 46 HB 0.02 0.08 -0.01 -0.04 4.32 4.37 8rucI1 THR 46 HG23 0.14 0.01 -0.25 -0.04 1.22 1.08 8rucI1 ASP 47 H -0.11 -0.06 0.12 -0.55 8.40 7.81 8rucI1 ASP 47 HA -0.17 0.25 0.72 -0.75 4.63 4.68 8rucI1 ASP 47 HB2 -0.16 -0.04 0.08 -0.04 2.71 2.55 8rucI1 ASP 47 HB3 -0.41 0.04 0.00 -0.04 2.70 2.30 8rucI1 HIS 48 H -0.10 0.05 -0.04 -0.55 8.41 7.78 8rucI1 HIS 48 HA -0.09 0.23 0.95 -0.75 4.63 4.97 8rucI1 HIS 48 HB2 0.09 -0.04 0.17 -0.04 3.26 3.44 8rucI1 HIS 48 HB3 0.04 0.20 0.08 -0.04 3.20 3.48 8rucI1 HIS 48 HD2 -0.61 0.06 -0.03 -0.04 6.97 6.35 8rucI1 HIS 48 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.65 8rucI1 GLY 49 H -0.21 0.26 -0.15 -0.55 8.43 7.78 8rucI1 GLY 49 HA2 -0.73 0.05 0.32 -0.51 4.01 3.15 8rucI1 GLY 49 HA3 -1.36 0.05 0.23 -0.51 4.01 2.43 8rucI1 PHE 50 H -0.00 0.03 -0.48 -0.55 8.34 7.33 8rucI1 PHE 50 HA 0.05 0.19 0.85 -0.75 4.62 4.96 8rucI1 PHE 50 HB2 0.03 -0.03 -0.08 -0.04 3.15 3.03 8rucI1 PHE 50 HB3 0.00 0.02 0.01 -0.04 3.06 3.06 8rucI1 PHE 50 HD2 -0.07 -0.02 -0.04 -0.04 7.28 7.11 8rucI1 PHE 50 HE2 -0.29 0.09 -0.08 -0.04 7.38 7.06 8rucI1 PHE 50 HZ 0.05 0.04 -0.12 -0.04 7.32 7.24 8rucI1 VAL 51 H 0.19 0.09 0.09 -0.55 8.24 8.06 8rucI1 VAL 51 HA 0.20 0.16 0.45 -0.75 4.13 4.18 8rucI1 VAL 51 HB 0.01 -0.06 0.10 -0.04 2.12 2.13 8rucI1 VAL 51 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 8rucI1 VAL 51 HG23 -0.07 0.03 -0.14 -0.04 0.95 0.73 8rucI1 TYR 52 H 0.03 0.53 0.31 -0.55 8.29 8.61 8rucI1 TYR 52 HA 0.09 0.16 0.68 -0.75 4.56 4.73 8rucI1 TYR 52 HB2 0.05 -0.07 0.07 -0.04 3.06 3.07 8rucI1 TYR 52 HB3 0.09 0.14 -0.16 -0.04 2.98 3.01 8rucI1 TYR 52 HD2 -0.00 0.14 -0.13 -0.04 7.15 7.12 8rucI1 TYR 52 HE2 -0.21 0.01 -0.08 -0.04 6.85 6.52 8rucI1 ARG 53 H 0.18 0.26 0.07 -0.55 8.46 8.42 8rucI1 ARG 53 HA -0.02 0.00 0.99 -0.75 4.34 4.56 8rucI1 ARG 53 HB2 0.07 -0.02 0.16 -0.04 1.90 2.08 8rucI1 ARG 53 HB3 0.04 0.10 0.07 -0.04 1.80 1.97 8rucI1 ARG 53 HG2 0.05 0.11 0.16 -0.04 1.67 1.94 8rucI1 ARG 53 HG3 0.16 -0.08 -0.28 -0.04 1.67 1.43 8rucI1 ARG 53 HD2 0.09 -0.05 -0.01 -0.04 3.22 3.21 8rucI1 ARG 53 HD3 0.01 -0.04 0.06 -0.04 3.22 3.21 8rucI1 GLU 54 H -0.13 0.01 0.10 -0.55 8.60 8.03 8rucI1 GLU 54 HA -0.02 0.27 0.95 -0.75 4.29 4.74 8rucI1 GLU 54 HB2 0.14 0.01 -0.02 -0.04 2.09 2.17 8rucI1 GLU 54 HB3 -0.47 -0.07 0.12 -0.04 1.99 1.53 8rucI1 GLU 54 HG2 -0.33 0.03 -0.16 -0.04 2.34 1.83 8rucI1 GLU 54 HG3 -0.04 0.04 0.03 -0.04 2.34 2.32 8rucI1 HIS 55 H -0.08 -0.02 0.14 -0.55 8.41 7.90 8rucI1 HIS 55 HA 0.02 0.24 0.66 -0.75 4.63 4.79 8rucI1 HIS 55 HB2 0.07 -0.00 0.03 -0.04 3.26 3.32 8rucI1 HIS 55 HB3 -0.01 0.04 0.11 -0.04 3.20 3.30 8rucI1 HIS 55 HD2 0.05 0.06 -0.05 -0.04 6.97 6.98 8rucI1 HIS 55 HE1 0.10 0.01 0.01 -0.04 7.75 7.82 8rucI1 HIS 56 H 0.05 0.18 -0.11 -0.55 8.41 7.98 8rucI1 HIS 56 HA -0.18 0.11 0.41 -0.75 4.63 4.22 8rucI1 HIS 56 HB2 -1.03 -0.02 -0.44 -0.04 3.26 1.73 8rucI1 HIS 56 HB3 -0.92 -0.01 -0.13 -0.04 3.20 2.09 8rucI1 HIS 56 HD2 -0.17 0.21 0.17 -0.04 6.97 7.13 8rucI1 HIS 56 HE1 -0.09 0.02 0.02 -0.04 7.75 7.65 8rucI1 ASN 57 H -0.39 0.13 0.07 -0.55 8.53 7.79 8rucI1 ASN 57 HA -0.04 0.28 0.85 -0.75 4.76 5.09 8rucI1 ASN 57 HB2 -0.12 -0.02 0.01 -0.04 2.88 2.71 8rucI1 ASN 57 HB3 -0.06 0.02 0.16 -0.04 2.79 2.87 8rucI1 ASN 57 HD21 -0.05 0.09 -0.25 -0.04 7.03 6.78 8rucI1 ASN 57 HD22 -0.13 -0.05 -0.21 -0.04 7.74 7.31 8rucI1 SER 58 H -0.00 -0.01 -0.00 -0.55 8.46 7.90 8rucI1 SER 58 HA -0.05 0.15 0.59 -0.75 4.49 4.43 8rucI1 SER 58 HB2 0.05 0.09 0.11 -0.04 3.95 4.17 8rucI1 SER 58 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 8rucI1 PRO 59 HA -0.03 0.02 0.44 -0.51 4.44 4.36 8rucI1 PRO 59 HB2 0.01 0.02 0.10 -0.04 2.28 2.36 8rucI1 PRO 59 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 8rucI1 PRO 59 HG2 0.00 0.03 0.09 -0.04 2.03 2.12 8rucI1 PRO 59 HG3 -0.01 0.06 0.10 -0.04 2.03 2.15 8rucI1 PRO 59 HD2 0.01 0.08 0.19 -0.04 3.68 3.93 8rucI1 PRO 59 HD3 -0.01 0.13 0.24 -0.04 3.65 3.96 8rucI1 GLY 60 H -0.07 0.13 0.14 -0.55 8.43 8.09 8rucI1 GLY 60 HA2 0.09 -0.01 0.30 -0.51 4.01 3.88 8rucI1 GLY 60 HA3 0.02 0.09 0.43 -0.51 4.01 4.05 8rucI1 TYR 61 H -0.14 0.50 -0.32 -0.55 8.29 7.78 8rucI1 TYR 61 HA -0.09 0.17 0.92 -0.75 4.56 4.80 8rucI1 TYR 61 HB2 -0.04 0.01 -0.14 -0.04 3.06 2.85 8rucI1 TYR 61 HB3 -0.07 -0.02 -0.08 -0.04 2.98 2.76 8rucI1 TYR 61 HD2 -0.06 0.09 -0.26 -0.04 7.15 6.88 8rucI1 TYR 61 HE2 -0.01 -0.11 -0.08 -0.04 6.85 6.60 8rucI1 TYR 62 H -0.51 0.30 0.19 -0.55 8.29 7.72 8rucI1 TYR 62 HA -0.11 0.18 0.80 -0.75 4.56 4.68 8rucI1 TYR 62 HB2 -0.18 -0.06 -0.04 -0.04 3.06 2.74 8rucI1 TYR 62 HB3 -0.12 0.09 0.04 -0.04 2.98 2.96 8rucI1 TYR 62 HD2 -0.06 0.03 -0.19 -0.04 7.15 6.90 8rucI1 TYR 62 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.67 8rucI1 ASP 63 H -0.21 0.66 0.43 -0.55 8.40 8.74 8rucI1 ASP 63 HA -0.23 0.09 0.83 -0.75 4.63 4.57 8rucI1 ASP 63 HB2 -1.20 0.05 0.02 -0.04 2.71 1.54 8rucI1 ASP 63 HB3 -0.80 0.03 0.09 -0.04 2.70 1.99 8rucI1 GLY 64 H -0.03 0.12 0.17 -0.55 8.43 8.15 8rucI1 GLY 64 HA2 0.27 0.09 0.30 -0.51 4.01 4.16 8rucI1 GLY 64 HA3 0.24 0.17 0.46 -0.51 4.01 4.38 8rucI1 ARG 65 H -0.06 0.03 -0.24 -0.55 8.46 7.64 8rucI1 ARG 65 HA -0.13 0.15 0.55 -0.75 4.34 4.16 8rucI1 ARG 65 HB2 -0.31 -0.04 0.03 -0.04 1.90 1.54 8rucI1 ARG 65 HB3 -0.31 0.01 -0.06 -0.04 1.80 1.39 8rucI1 ARG 65 HG2 -0.17 0.02 -0.08 -0.04 1.67 1.39 8rucI1 ARG 65 HG3 -0.11 -0.01 -0.23 -0.04 1.67 1.28 8rucI1 ARG 65 HD2 -0.18 -0.01 -0.03 -0.04 3.22 2.96 8rucI1 ARG 65 HD3 -0.07 -0.01 -0.06 -0.04 3.22 3.05 8rucI1 TYR 66 H 0.04 -0.06 0.01 -0.55 8.29 7.72 8rucI1 TYR 66 HA 0.01 0.10 0.59 -0.75 4.56 4.51 8rucI1 TYR 66 HB2 0.05 -0.11 0.12 -0.04 3.06 3.08 8rucI1 TYR 66 HB3 0.05 0.13 0.01 -0.04 2.98 3.14 8rucI1 TYR 66 HD2 -0.00 -0.00 0.04 -0.04 7.15 7.15 8rucI1 TYR 66 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.80 8rucI1 TRP 67 H 0.28 0.13 0.10 -0.55 7.97 7.94 8rucI1 TRP 67 HA -0.03 0.13 0.66 -0.75 4.62 4.62 8rucI1 TRP 67 HB2 -0.04 -0.04 -0.11 -0.04 3.23 2.99 8rucI1 TRP 67 HB3 -0.12 0.08 -0.05 -0.04 3.23 3.09 8rucI1 TRP 67 HD1 -0.01 0.14 -0.75 -0.04 7.22 6.56 8rucI1 TRP 67 HE1 -0.10 0.18 -0.16 -0.04 10.20 10.08 8rucI1 TRP 67 HE3 -0.02 -0.03 -0.53 -0.04 7.59 6.97 8rucI1 TRP 67 HZ2 -0.36 0.22 -0.01 -0.04 7.44 7.25 8rucI1 TRP 67 HZ3 0.03 -0.07 -0.40 -0.04 7.13 6.64 8rucI1 TRP 67 HH2 -0.12 -0.01 -0.10 -0.04 7.19 6.92 8rucI1 THR 68 H -0.22 0.63 0.29 -0.55 8.28 8.44 8rucI1 THR 68 HA -0.08 0.17 1.07 -0.75 4.39 4.80 8rucI1 THR 68 HB -0.16 -0.00 0.05 -0.04 4.32 4.17 8rucI1 THR 68 HG23 -0.44 0.03 0.06 -0.04 1.22 0.83 8rucI1 MET 69 H -0.02 0.12 0.17 -0.55 8.47 8.19 8rucI1 MET 69 HA 0.14 0.17 0.76 -0.75 4.52 4.84 8rucI1 MET 69 HB2 0.08 -0.04 0.09 -0.04 2.15 2.23 8rucI1 MET 69 HB3 0.05 -0.03 0.12 -0.04 2.03 2.13 8rucI1 MET 69 HG2 0.10 0.17 -0.59 -0.04 2.63 2.27 8rucI1 MET 69 HG3 0.13 -0.03 -0.10 -0.04 2.56 2.52 8rucI1 MET 69 HE3 0.09 -0.02 -0.01 -0.04 2.10 2.11 8rucI1 TRP 70 H 0.40 0.61 0.18 -0.55 7.97 8.61 8rucI1 TRP 70 HA 0.31 0.06 0.65 -0.75 4.62 4.88 8rucI1 TRP 70 HB2 0.30 0.00 -0.08 -0.04 3.23 3.41 8rucI1 TRP 70 HB3 0.14 -0.04 0.10 -0.04 3.23 3.39 8rucI1 TRP 70 HD1 0.04 -0.05 -0.08 -0.04 7.22 7.09 8rucI1 TRP 70 HE1 0.01 -0.05 -0.03 -0.04 10.20 10.09 8rucI1 TRP 70 HE3 -0.29 0.01 -0.05 -0.04 7.59 7.22 8rucI1 TRP 70 HZ2 -0.01 -0.04 -0.16 -0.04 7.44 7.18 8rucI1 TRP 70 HZ3 0.07 0.02 -0.04 -0.04 7.13 7.13 8rucI1 TRP 70 HH2 -0.03 0.04 -0.11 -0.04 7.19 7.05 8rucI1 LYS 71 H -0.27 0.16 0.07 -0.55 8.42 7.82 8rucI1 LYS 71 HA -0.21 -0.00 0.31 -0.75 4.32 3.66 8rucI1 LYS 71 HB2 -0.25 0.20 -0.12 -0.04 1.87 1.67 8rucI1 LYS 71 HB3 -0.16 -0.06 0.19 -0.04 1.79 1.72 8rucI1 LYS 71 HG2 -0.44 0.01 0.02 -0.04 1.46 1.01 8rucI1 LYS 71 HG3 -1.27 -0.05 -0.11 -0.04 1.46 -0.01 8rucI1 LYS 71 HD2 -0.21 0.02 -0.07 -0.04 1.69 1.38 8rucI1 LYS 71 HD3 -0.16 -0.00 -0.01 -0.04 1.68 1.47 8rucI1 LYS 71 HE2 -0.28 -0.00 -0.02 -0.04 2.99 2.64 8rucI1 LYS 71 HE3 -0.69 0.00 -0.05 -0.04 2.99 2.21 8rucI1 LEU 72 H -0.03 0.16 0.23 -0.55 8.37 8.18 8rucI1 LEU 72 HA 0.02 0.18 0.88 -0.75 4.35 4.68 8rucI1 LEU 72 HB2 0.03 -0.05 0.05 -0.04 1.64 1.62 8rucI1 LEU 72 HB3 0.06 0.07 0.12 -0.04 1.64 1.86 8rucI1 LEU 72 HG -0.00 -0.09 -0.32 -0.04 1.64 1.19 8rucI1 LEU 72 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.93 8rucI1 LEU 72 HD23 0.04 0.04 0.04 -0.04 0.89 0.97 8rucI1 PRO 73 HA -0.06 0.14 0.59 -0.51 4.44 4.60 8rucI1 PRO 73 HB2 -1.33 -0.06 0.04 -0.04 2.28 0.88 8rucI1 PRO 73 HB3 -0.20 0.06 0.00 -0.04 2.02 1.84 8rucI1 PRO 73 HG2 -0.14 0.02 0.05 -0.04 2.03 1.92 8rucI1 PRO 73 HG3 0.07 0.05 0.04 -0.04 2.03 2.14 8rucI1 PRO 73 HD2 -0.03 0.07 0.22 -0.04 3.68 3.90 8rucI1 PRO 73 HD3 0.01 0.16 0.21 -0.04 3.65 3.99 8rucI1 MET 74 H -0.09 0.73 0.27 -0.55 8.47 8.83 8rucI1 MET 74 HA -0.04 0.15 0.67 -0.75 4.52 4.54 8rucI1 MET 74 HB2 0.02 -0.01 0.23 -0.04 2.15 2.35 8rucI1 MET 74 HB3 0.03 -0.07 0.12 -0.04 2.03 2.07 8rucI1 MET 74 HG2 0.05 0.03 -0.02 -0.04 2.63 2.65 8rucI1 MET 74 HG3 0.03 0.09 0.04 -0.04 2.56 2.69 8rucI1 MET 74 HE3 0.07 -0.02 -0.16 -0.04 2.10 1.95 8rucI1 PHE 75 H -0.22 0.45 -0.05 -0.55 8.34 7.96 8rucI1 PHE 75 HA 0.06 -0.00 0.38 -0.75 4.62 4.30 8rucI1 PHE 75 HB2 0.03 0.01 0.10 -0.04 3.15 3.25 8rucI1 PHE 75 HB3 0.03 -0.00 0.03 -0.04 3.06 3.08 8rucI1 PHE 75 HD2 0.03 0.00 0.03 -0.04 7.28 7.30 8rucI1 PHE 75 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.31 8rucI1 PHE 75 HZ -0.07 -0.01 0.01 -0.04 7.32 7.21 8rucI1 GLY 76 H 0.18 0.15 0.19 -0.55 8.43 8.40 8rucI1 GLY 76 HA2 0.09 0.02 0.32 -0.51 4.01 3.93 8rucI1 GLY 76 HA3 0.10 0.06 0.41 -0.51 4.01 4.07 8rucI1 CYS 77 H 0.08 0.43 -0.28 -0.55 8.50 8.19 8rucI1 CYS 77 HA 0.05 -0.04 0.47 -0.75 4.58 4.31 8rucI1 CYS 77 HB2 0.05 -0.00 0.07 -0.04 2.97 3.05 8rucI1 CYS 77 HB3 0.05 0.15 0.18 -0.04 2.97 3.32 8rucI1 THR 78 H 0.04 0.01 0.25 -0.55 8.28 8.03 8rucI1 THR 78 HA 0.02 0.29 0.88 -0.75 4.39 4.83 8rucI1 THR 78 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 8rucI1 THR 78 HG23 0.02 0.06 -0.15 -0.04 1.22 1.11 8rucI1 ASP 79 H 0.03 0.03 0.13 -0.55 8.40 8.04 8rucI1 ASP 79 HA 0.02 0.34 1.00 -0.75 4.63 5.24 8rucI1 ASP 79 HB2 0.02 0.11 0.01 -0.04 2.71 2.81 8rucI1 ASP 79 HB3 0.03 -0.04 0.20 -0.04 2.70 2.85 8rucI1 PRO 80 HA 0.05 0.09 0.34 -0.51 4.44 4.40 8rucI1 PRO 80 HB2 0.05 0.03 -0.02 -0.04 2.28 2.29 8rucI1 PRO 80 HB3 0.05 0.10 -0.04 -0.04 2.02 2.09 8rucI1 PRO 80 HG2 0.03 -0.02 0.07 -0.04 2.03 2.06 8rucI1 PRO 80 HG3 0.03 0.11 0.06 -0.04 2.03 2.19 8rucI1 PRO 80 HD2 0.02 0.12 0.30 -0.04 3.68 4.09 8rucI1 PRO 80 HD3 0.03 0.28 0.11 -0.04 3.65 4.02 8rucI1 ALA 81 H 0.03 0.13 -0.36 -0.55 8.40 7.65 8rucI1 ALA 81 HA 0.03 0.09 0.41 -0.75 4.34 4.11 8rucI1 ALA 81 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 8rucI1 GLN 82 H 0.04 0.34 -0.19 -0.55 8.47 8.11 8rucI1 GLN 82 HA 0.04 0.06 0.36 -0.75 4.36 4.07 8rucI1 GLN 82 HB2 0.05 0.12 0.14 -0.04 2.15 2.42 8rucI1 GLN 82 HB3 0.05 0.03 0.02 -0.04 2.02 2.09 8rucI1 GLN 82 HG2 0.04 0.00 0.03 -0.04 2.40 2.43 8rucI1 GLN 82 HG3 0.04 -0.05 0.12 -0.04 2.39 2.44 8rucI1 GLN 82 HE21 0.04 0.05 0.01 -0.04 6.97 7.02 8rucI1 GLN 82 HE22 0.03 -0.01 0.01 -0.04 7.69 7.69 8rucI1 VAL 83 H 0.05 0.23 -0.23 -0.55 8.24 7.73 8rucI1 VAL 83 HA 0.06 0.07 0.40 -0.75 4.13 3.90 8rucI1 VAL 83 HB 0.06 0.12 0.13 -0.04 2.12 2.39 8rucI1 VAL 83 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.87 8rucI1 VAL 83 HG23 0.06 0.02 0.00 -0.04 0.95 0.99 8rucI1 LEU 84 H 0.04 0.49 -0.09 -0.55 8.37 8.27 8rucI1 LEU 84 HA 0.01 0.03 0.34 -0.75 4.35 3.98 8rucI1 LEU 84 HB2 0.03 0.07 0.14 -0.04 1.64 1.83 8rucI1 LEU 84 HB3 0.02 -0.02 0.05 -0.04 1.64 1.65 8rucI1 LEU 84 HG 0.05 0.14 0.08 -0.04 1.64 1.86 8rucI1 LEU 84 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 8rucI1 LEU 84 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.84 8rucI1 ASN 85 H 0.03 0.47 -0.33 -0.55 8.53 8.16 8rucI1 ASN 85 HA 0.01 0.01 0.43 -0.75 4.76 4.45 8rucI1 ASN 85 HB2 0.04 0.13 0.19 -0.04 2.88 3.20 8rucI1 ASN 85 HB3 0.04 -0.03 -0.03 -0.04 2.79 2.72 8rucI1 ASN 85 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.92 8rucI1 ASN 85 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 8rucI1 GLU 86 H 0.05 0.54 -0.10 -0.55 8.60 8.55 8rucI1 GLU 86 HA 0.15 -0.00 0.44 -0.75 4.29 4.12 8rucI1 GLU 86 HB2 0.10 0.13 0.16 -0.04 2.09 2.44 8rucI1 GLU 86 HB3 0.27 -0.04 0.01 -0.04 1.99 2.18 8rucI1 GLU 86 HG2 0.13 0.15 0.08 -0.04 2.34 2.66 8rucI1 GLU 86 HG3 0.20 -0.01 0.00 -0.04 2.34 2.49 8rucI1 LEU 87 H -0.05 0.45 -0.30 -0.55 8.37 7.92 8rucI1 LEU 87 HA -0.24 0.02 0.37 -0.75 4.35 3.74 8rucI1 LEU 87 HB2 -0.06 -0.02 0.02 -0.04 1.64 1.55 8rucI1 LEU 87 HB3 -0.05 0.17 0.16 -0.04 1.64 1.88 8rucI1 LEU 87 HG -0.10 0.01 -0.24 -0.04 1.64 1.28 8rucI1 LEU 87 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.69 8rucI1 LEU 87 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 8rucI1 GLU 88 H -0.08 0.49 -0.14 -0.55 8.60 8.33 8rucI1 GLU 88 HA -0.15 0.02 0.35 -0.75 4.29 3.76 8rucI1 GLU 88 HB2 -0.04 0.14 0.20 -0.04 2.09 2.34 8rucI1 GLU 88 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.86 8rucI1 GLU 88 HG2 -0.04 0.23 0.10 -0.04 2.34 2.59 8rucI1 GLU 88 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.23 8rucI1 GLU 89 H -0.08 0.55 -0.14 -0.55 8.60 8.38 8rucI1 GLU 89 HA -0.04 0.00 0.40 -0.75 4.29 3.90 8rucI1 GLU 89 HB2 0.09 0.03 0.09 -0.04 2.09 2.26 8rucI1 GLU 89 HB3 0.18 0.08 0.11 -0.04 1.99 2.31 8rucI1 GLU 89 HG2 0.47 -0.00 -0.12 -0.04 2.34 2.64 8rucI1 GLU 89 HG3 0.14 -0.03 0.04 -0.04 2.34 2.45 8rucI1 CYS 90 H -0.59 0.65 -0.21 -0.55 8.50 7.81 8rucI1 CYS 90 HA -1.80 -0.02 0.35 -0.75 4.58 2.36 8rucI1 CYS 90 HB2 -2.23 0.00 0.07 -0.04 2.97 0.77 8rucI1 CYS 90 HB3 -0.79 0.11 0.10 -0.04 2.97 2.35 8rucI1 LYS 91 H -0.42 0.54 -0.25 -0.55 8.42 7.75 8rucI1 LYS 91 HA -0.50 0.09 0.20 -0.75 4.32 3.35 8rucI1 LYS 91 HB2 -0.33 0.10 0.14 -0.04 1.87 1.74 8rucI1 LYS 91 HB3 -0.50 -0.05 -0.08 -0.04 1.79 1.12 8rucI1 LYS 91 HG2 -1.34 -0.01 -0.05 -0.04 1.46 0.02 8rucI1 LYS 91 HG3 -0.49 0.03 -0.03 -0.04 1.46 0.93 8rucI1 LYS 91 HD2 -0.19 -0.03 -0.12 -0.04 1.69 1.30 8rucI1 LYS 91 HD3 -0.22 -0.04 -0.24 -0.04 1.68 1.13 8rucI1 LYS 91 HE2 -0.24 0.00 -0.04 -0.04 2.99 2.67 8rucI1 LYS 91 HE3 -0.23 0.01 -0.02 -0.04 2.99 2.71 8rucI1 LYS 92 H -0.21 0.47 -0.16 -0.55 8.42 7.96 8rucI1 LYS 92 HA -0.13 0.01 0.38 -0.75 4.32 3.82 8rucI1 LYS 92 HB2 -0.07 -0.06 0.02 -0.04 1.87 1.71 8rucI1 LYS 92 HB3 -0.09 -0.02 0.08 -0.04 1.79 1.72 8rucI1 LYS 92 HG2 -0.08 -0.01 0.18 -0.04 1.46 1.52 8rucI1 LYS 92 HG3 -0.08 0.04 0.09 -0.04 1.46 1.47 8rucI1 LYS 92 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.51 8rucI1 LYS 92 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.55 8rucI1 LYS 92 HE2 0.09 0.19 0.07 -0.04 2.99 3.29 8rucI1 LYS 92 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.93 8rucI1 GLU 93 H -0.16 0.38 -0.27 -0.55 8.60 8.00 8rucI1 GLU 93 HA -0.17 0.03 0.53 -0.75 4.29 3.93 8rucI1 GLU 93 HB2 0.06 0.14 0.13 -0.04 2.09 2.38 8rucI1 GLU 93 HB3 -0.06 0.01 -0.00 -0.04 1.99 1.89 8rucI1 GLU 93 HG2 -0.22 -0.03 0.06 -0.04 2.34 2.11 8rucI1 GLU 93 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.27 8rucI1 TYR 94 H -0.16 0.56 -0.22 -0.55 8.29 7.91 8rucI1 TYR 94 HA -0.10 0.13 0.88 -0.75 4.56 4.72 8rucI1 TYR 94 HB2 -0.35 0.14 0.08 -0.04 3.06 2.89 8rucI1 TYR 94 HB3 -0.13 -0.14 0.04 -0.04 2.98 2.71 8rucI1 TYR 94 HD2 -0.21 0.02 -0.08 -0.04 7.15 6.84 8rucI1 TYR 94 HE2 0.09 -0.04 -0.07 -0.04 6.85 6.79 8rucI1 PRO 95 HA -0.03 0.15 0.50 -0.51 4.44 4.55 8rucI1 PRO 95 HB2 0.02 -0.07 0.05 -0.04 2.28 2.24 8rucI1 PRO 95 HB3 -0.04 0.07 0.11 -0.04 2.02 2.11 8rucI1 PRO 95 HG2 -0.02 -0.06 0.02 -0.04 2.03 1.92 8rucI1 PRO 95 HG3 -0.05 0.03 0.03 -0.04 2.03 2.00 8rucI1 PRO 95 HD2 -0.11 0.14 -0.04 -0.04 3.68 3.62 8rucI1 PRO 95 HD3 -0.12 0.35 -0.33 -0.04 3.65 3.52 8rucI1 ASN 96 H 0.05 0.08 -0.35 -0.55 8.53 7.76 8rucI1 ASN 96 HA -0.01 0.16 0.86 -0.75 4.76 5.02 8rucI1 ASN 96 HB2 0.03 -0.02 0.04 -0.04 2.88 2.89 8rucI1 ASN 96 HB3 -0.00 0.02 0.18 -0.04 2.79 2.95 8rucI1 ASN 96 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 8rucI1 ASN 96 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 8rucI1 ALA 97 H 0.11 0.38 -0.37 -0.55 8.40 7.97 8rucI1 ALA 97 HA -0.07 0.25 0.96 -0.75 4.34 4.72 8rucI1 ALA 97 HB3 0.09 -0.03 -0.08 -0.04 1.41 1.34 8rucI1 PHE 98 H -0.02 0.52 0.36 -0.55 8.34 8.64 8rucI1 PHE 98 HA -0.09 0.20 0.78 -0.75 4.62 4.76 8rucI1 PHE 98 HB2 -0.68 -0.07 0.17 -0.04 3.15 2.53 8rucI1 PHE 98 HB3 0.07 0.02 0.09 -0.04 3.06 3.19 8rucI1 PHE 98 HD2 -0.33 0.06 0.07 -0.04 7.28 7.03 8rucI1 PHE 98 HE2 -0.29 -0.00 -0.04 -0.04 7.38 7.00 8rucI1 PHE 98 HZ -1.42 -0.01 -0.07 -0.04 7.32 5.79 8rucI1 ILE 99 H 0.25 0.62 0.31 -0.55 8.25 8.88 8rucI1 ILE 99 HA 0.31 0.33 1.09 -0.75 4.18 5.15 8rucI1 ILE 99 HB 0.14 -0.10 0.04 -0.04 1.89 1.93 8rucI1 ILE 99 HG12 0.04 -0.00 -0.25 -0.04 1.49 1.24 8rucI1 ILE 99 HG13 0.22 0.06 -0.64 -0.04 1.21 0.80 8rucI1 ILE 99 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.75 8rucI1 ILE 99 HD13 -0.27 0.02 -0.21 -0.04 0.88 0.37 8rucI1 ARG 100 H 0.25 0.62 0.36 -0.55 8.46 9.14 8rucI1 ARG 100 HA -0.07 0.09 1.13 -0.75 4.34 4.73 8rucI1 ARG 100 HB2 -0.19 0.06 -0.13 -0.04 1.90 1.60 8rucI1 ARG 100 HB3 -0.03 -0.01 -0.17 -0.04 1.80 1.54 8rucI1 ARG 100 HG2 -0.06 0.03 -0.03 -0.04 1.67 1.57 8rucI1 ARG 100 HG3 -0.20 -0.03 -0.24 -0.04 1.67 1.15 8rucI1 ARG 100 HD2 -0.44 -0.02 -0.17 -0.04 3.22 2.55 8rucI1 ARG 100 HD3 -0.96 0.03 -0.16 -0.04 3.22 2.09 8rucI1 ILE 101 H -0.52 0.60 0.33 -0.55 8.25 8.10 8rucI1 ILE 101 HA -0.17 0.26 1.08 -0.75 4.18 4.59 8rucI1 ILE 101 HB -0.93 -0.01 0.09 -0.04 1.89 1.00 8rucI1 ILE 101 HG12 -0.13 0.03 -0.08 -0.04 1.49 1.26 8rucI1 ILE 101 HG13 -0.27 -0.03 -0.13 -0.04 1.21 0.73 8rucI1 ILE 101 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.71 8rucI1 ILE 101 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.71 8rucI1 ILE 102 H -0.17 0.71 0.36 -0.55 8.25 8.60 8rucI1 ILE 102 HA -0.21 0.24 0.74 -0.75 4.18 4.19 8rucI1 ILE 102 HB -0.44 0.03 0.11 -0.04 1.89 1.54 8rucI1 ILE 102 HG12 -0.21 0.10 -0.11 -0.04 1.49 1.23 8rucI1 ILE 102 HG13 -0.56 -0.04 -0.26 -0.04 1.21 0.30 8rucI1 ILE 102 HG23 -0.25 -0.02 -0.21 -0.04 0.93 0.41 8rucI1 ILE 102 HD13 -0.38 -0.01 -0.17 -0.04 0.88 0.28 8rucI1 GLY 103 H -0.27 0.47 0.24 -0.55 8.43 8.33 8rucI1 GLY 103 HA2 -0.07 0.43 0.85 -0.51 4.01 4.72 8rucI1 GLY 103 HA3 0.01 -0.02 0.21 -0.51 4.01 3.71 8rucI1 PHE 104 H 0.10 0.71 0.25 -0.55 8.34 8.85 8rucI1 PHE 104 HA -0.13 0.15 0.81 -0.75 4.62 4.70 8rucI1 PHE 104 HB2 0.03 -0.02 0.10 -0.04 3.15 3.22 8rucI1 PHE 104 HB3 0.02 -0.00 -0.19 -0.04 3.06 2.85 8rucI1 PHE 104 HD2 -0.05 0.03 -0.17 -0.04 7.28 7.05 8rucI1 PHE 104 HE2 -0.03 0.01 -0.13 -0.04 7.38 7.19 8rucI1 PHE 104 HZ -0.00 0.02 -0.11 -0.04 7.32 7.18 8rucI1 ASP 105 H 0.00 0.65 0.28 -0.55 8.40 8.78 8rucI1 ASP 105 HA 0.25 0.22 0.84 -0.75 4.63 5.18 8rucI1 ASP 105 HB2 -0.40 0.09 0.09 -0.04 2.71 2.45 8rucI1 ASP 105 HB3 -0.06 -0.06 0.28 -0.04 2.70 2.82 8rucI1 SER 106 H 0.18 0.31 0.11 -0.55 8.46 8.51 8rucI1 SER 106 HA 0.07 0.10 0.49 -0.75 4.49 4.39 8rucI1 SER 106 HB2 0.05 0.05 0.07 -0.04 3.95 4.08 8rucI1 SER 106 HB3 0.11 0.01 0.07 -0.04 3.93 4.09 8rucI1 ASN 107 H 0.11 0.07 -0.16 -0.55 8.53 8.00 8rucI1 ASN 107 HA 0.05 0.14 0.49 -0.75 4.76 4.68 8rucI1 ASN 107 HB2 0.10 -0.05 0.09 -0.04 2.88 2.98 8rucI1 ASN 107 HB3 0.06 0.05 -0.03 -0.04 2.79 2.83 8rucI1 ASN 107 HD21 0.05 0.02 0.02 -0.04 7.03 7.07 8rucI1 ASN 107 HD22 0.07 0.02 0.02 -0.04 7.74 7.80 8rucI1 ARG 108 H 0.06 0.01 -0.15 -0.55 8.46 7.83 8rucI1 ARG 108 HA 0.03 0.19 0.70 -0.75 4.34 4.51 8rucI1 ARG 108 HB2 0.02 -0.03 -0.01 -0.04 1.90 1.83 8rucI1 ARG 108 HB3 0.02 0.04 0.02 -0.04 1.80 1.83 8rucI1 ARG 108 HG2 0.04 0.05 -0.06 -0.04 1.67 1.66 8rucI1 ARG 108 HG3 0.07 -0.11 -0.07 -0.04 1.67 1.52 8rucI1 ARG 108 HD2 0.07 0.01 -0.02 -0.04 3.22 3.23 8rucI1 ARG 108 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 8rucI1 GLU 109 H 0.04 0.12 -0.26 -0.55 8.60 7.96 8rucI1 GLU 109 HA 0.04 -0.02 0.32 -0.75 4.29 3.89 8rucI1 GLU 109 HB2 0.02 0.07 -0.14 -0.04 2.09 1.99 8rucI1 GLU 109 HB3 0.02 0.13 0.02 -0.04 1.99 2.11 8rucI1 GLU 109 HG2 0.02 -0.02 0.11 -0.04 2.34 2.40 8rucI1 GLU 109 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 8rucI1 VAL 110 H 0.02 0.24 0.08 -0.55 8.24 8.03 8rucI1 VAL 110 HA 0.01 0.18 0.70 -0.75 4.13 4.26 8rucI1 VAL 110 HB -0.06 0.04 0.01 -0.04 2.12 2.06 8rucI1 VAL 110 HG13 -0.01 0.06 -0.28 -0.04 0.97 0.71 8rucI1 VAL 110 HG23 -0.09 -0.04 -0.24 -0.04 0.95 0.54 8rucI1 GLN 111 H -0.07 0.19 0.10 -0.55 8.47 8.15 8rucI1 GLN 111 HA -0.25 0.15 0.82 -0.75 4.36 4.33 8rucI1 GLN 111 HB2 -0.17 -0.00 0.15 -0.04 2.15 2.08 8rucI1 GLN 111 HB3 -0.29 0.11 0.06 -0.04 2.02 1.86 8rucI1 GLN 111 HG2 -0.70 -0.01 -0.12 -0.04 2.40 1.53 8rucI1 GLN 111 HG3 -0.01 -0.05 -0.08 -0.04 2.39 2.20 8rucI1 GLN 111 HE21 -0.23 0.01 -0.05 -0.04 6.97 6.66 8rucI1 GLN 111 HE22 -0.28 0.07 0.00 -0.04 7.69 7.44 8rucI1 CYS 112 H -0.58 0.46 0.34 -0.55 8.50 8.17 8rucI1 CYS 112 HA -0.36 0.17 0.81 -0.75 4.58 4.44 8rucI1 CYS 112 HB2 -2.35 0.02 0.01 -0.04 2.97 0.61 8rucI1 CYS 112 HB3 -1.25 -0.00 0.08 -0.04 2.97 1.76 8rucI1 ILE 113 H -0.31 0.23 0.11 -0.55 8.25 7.74 8rucI1 ILE 113 HA 0.04 0.20 0.79 -0.75 4.18 4.45 8rucI1 ILE 113 HB 0.03 -0.13 -0.01 -0.04 1.89 1.73 8rucI1 ILE 113 HG12 0.02 -0.07 -0.40 -0.04 1.49 1.00 8rucI1 ILE 113 HG13 0.48 -0.01 -0.13 -0.04 1.21 1.51 8rucI1 ILE 113 HG23 0.33 0.03 -0.23 -0.04 0.93 1.02 8rucI1 ILE 113 HD13 0.53 0.09 -0.00 -0.04 0.88 1.46 8rucI1 SER 114 H 0.12 0.24 -0.00 -0.55 8.46 8.28 8rucI1 SER 114 HA -0.15 0.27 0.62 -0.75 4.49 4.48 8rucI1 SER 114 HB2 -0.17 0.07 -0.01 -0.04 3.95 3.80 8rucI1 SER 114 HB3 -0.09 -0.05 0.01 -0.04 3.93 3.76 8rucI1 PHE 115 H -0.33 0.54 0.29 -0.55 8.34 8.29 8rucI1 PHE 115 HA -0.01 0.18 0.57 -0.75 4.62 4.61 8rucI1 PHE 115 HB2 0.03 0.13 0.16 -0.04 3.15 3.42 8rucI1 PHE 115 HB3 0.01 0.03 -0.00 -0.04 3.06 3.06 8rucI1 PHE 115 HD2 0.03 0.09 -0.26 -0.04 7.28 7.10 8rucI1 PHE 115 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.25 8rucI1 PHE 115 HZ 0.05 -0.04 -0.10 -0.04 7.32 7.19 8rucI1 ILE 116 H 0.18 0.26 0.16 -0.55 8.25 8.30 8rucI1 ILE 116 HA 0.04 0.07 0.70 -0.75 4.18 4.23 8rucI1 ILE 116 HB 0.12 0.04 0.12 -0.04 1.89 2.13 8rucI1 ILE 116 HG12 -0.21 0.00 -0.07 -0.04 1.49 1.18 8rucI1 ILE 116 HG13 0.04 -0.08 -0.02 -0.04 1.21 1.12 8rucI1 ILE 116 HG23 0.02 0.00 -0.00 -0.04 0.93 0.91 8rucI1 ILE 116 HD13 0.30 -0.00 -0.04 -0.04 0.88 1.10 8rucI1 ALA 117 H 0.05 0.68 0.53 -0.55 8.40 9.11 8rucI1 ALA 117 HA 0.17 0.16 0.91 -0.75 4.34 4.82 8rucI1 ALA 117 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 8rucI1 TYR 118 H 0.12 0.35 0.30 -0.55 8.29 8.51 8rucI1 TYR 118 HA -0.03 0.10 0.65 -0.75 4.56 4.53 8rucI1 TYR 118 HB2 -0.04 0.05 -0.16 -0.04 3.06 2.86 8rucI1 TYR 118 HB3 -0.04 -0.08 -0.00 -0.04 2.98 2.81 8rucI1 TYR 118 HD2 -0.07 0.00 -0.08 -0.04 7.15 6.96 8rucI1 TYR 118 HE2 -0.08 -0.01 -0.06 -0.04 6.85 6.65 8rucI1 LYS 119 H -0.74 0.27 0.17 -0.55 8.42 7.57 8rucI1 LYS 119 HA -0.48 0.14 0.85 -0.75 4.32 4.08 8rucI1 LYS 119 HB2 -0.25 -0.07 0.06 -0.04 1.87 1.57 8rucI1 LYS 119 HB3 -0.21 0.06 0.02 -0.04 1.79 1.62 8rucI1 LYS 119 HG2 -0.11 0.03 0.01 -0.04 1.46 1.35 8rucI1 LYS 119 HG3 -0.23 -0.10 -0.37 -0.04 1.46 0.71 8rucI1 LYS 119 HD2 -0.11 0.09 -0.04 -0.04 1.69 1.60 8rucI1 LYS 119 HD3 -1.35 -0.01 -0.08 -0.04 1.68 0.20 8rucI1 LYS 119 HE2 -0.23 -0.04 -0.11 -0.04 2.99 2.58 8rucI1 LYS 119 HE3 -0.13 -0.08 -0.07 -0.04 2.99 2.66 8rucI1 PRO 120 HA -0.30 0.18 0.54 -0.51 4.44 4.36 8rucI1 PRO 120 HB2 -0.13 0.03 -0.01 -0.04 2.28 2.13 8rucI1 PRO 120 HB3 -0.22 -0.00 -0.16 -0.04 2.02 1.59 8rucI1 PRO 120 HG2 -0.60 -0.03 -0.13 -0.04 2.03 1.24 8rucI1 PRO 120 HG3 -0.91 0.12 -0.14 -0.04 2.03 1.05 8rucI1 PRO 120 HD2 -1.70 0.01 0.11 -0.04 3.68 2.06 8rucI1 PRO 120 HD3 -0.84 0.32 -0.52 -0.04 3.65 2.57 8rucI1 ALA 121 H -0.06 0.16 0.17 -0.55 8.40 8.12 8rucI1 ALA 121 HA -0.06 -0.02 0.39 -0.75 4.34 3.89 8rucI1 ALA 121 HB3 -0.03 0.01 0.11 -0.04 1.41 1.47 8rucI1 GLY 122 H -0.06 0.08 0.18 -0.55 8.43 8.09 8rucI1 GLY 122 HA2 -0.13 -0.02 0.33 -0.51 4.01 3.68 8rucI1 GLY 122 HA3 -0.21 0.19 0.76 -0.51 4.01 4.24 8rucI1 TYR 123 H 0.05 0.26 -0.11 -0.55 8.29 7.94 8rucI1 TYR 123 HA 0.11 0.23 0.74 -0.75 4.56 4.88 8rucI1 TYR 123 HB2 -0.08 0.15 -0.06 -0.04 3.06 3.03 8rucI1 TYR 123 HB3 0.32 -0.02 -0.02 -0.04 2.98 3.22 8rucI1 TYR 123 HD2 0.17 0.08 -0.25 -0.04 7.15 7.11 8rucI1 TYR 123 HE2 0.21 -0.02 -0.08 -0.04 6.85 6.92