============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 24 0.900 147.978 46.352 1.530 -99.200 -91.000 PHE 26 1.000 154.258 45.566 4.474 -99.200 -91.000 TRP 34 1.040 158.237 43.302 8.756 -99.200 -91.000 TRP6 34 1.020 157.979 41.251 7.671 -99.200 -91.000 PHE 37 1.000 157.284 39.802 -2.567 -99.200 -91.000 HIS 49 0.900 144.287 32.742 -7.523 -99.200 -91.000 PHE 57 1.000 156.968 33.186 -2.205 -99.200 -91.000 TYR 62 0.840 158.434 36.436 0.763 -99.200 -91.000 TYR 71 0.840 134.928 41.440 4.513 -99.200 -91.000 TRP 72 1.040 134.922 42.246 9.989 -99.200 -91.000 TRP6 72 1.020 133.270 40.842 9.148 -99.200 -91.000 PHE 80 1.000 139.929 42.000 20.109 -99.200 -91.000 HIS 81 0.900 141.263 39.812 15.876 -99.200 -91.000 HIS 83 0.900 147.149 44.293 10.692 -99.200 -91.000 PHE 88 1.000 154.556 32.933 3.830 -99.200 -91.000 TYR 98 0.840 155.308 28.682 1.013 -99.200 -91.000 TYR 107 0.840 134.436 41.679 18.732 -99.200 -91.000 TYR 109 0.840 143.173 36.567 12.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rlbB1 SER 8 HA -0.01 0.00 0.25 -0.75 4.49 3.98 1rlbB1 SER 8 HB2 -0.03 0.03 -0.03 -0.04 3.95 3.88 1rlbB1 SER 8 HB3 -0.02 -0.08 0.00 -0.04 3.93 3.80 1rlbB1 LYS 9 H -0.01 0.14 -0.03 -0.55 8.42 7.97 1rlbB1 LYS 9 HA 0.01 0.07 0.45 -0.75 4.32 4.10 1rlbB1 LYS 9 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 1rlbB1 LYS 9 HB3 0.01 -0.01 0.26 -0.04 1.79 2.00 1rlbB1 LYS 9 HG2 0.01 -0.02 0.05 -0.04 1.46 1.47 1rlbB1 LYS 9 HG3 0.02 -0.03 0.04 -0.04 1.46 1.46 1rlbB1 LYS 9 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 1rlbB1 LYS 9 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1rlbB1 LYS 9 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1rlbB1 LYS 9 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1rlbB1 CYS 10 H 0.00 0.55 -0.56 -0.55 8.50 7.94 1rlbB1 CYS 10 HA -0.01 0.08 0.55 -0.75 4.58 4.45 1rlbB1 CYS 10 HB2 -0.12 -0.06 -0.26 -0.04 2.97 2.48 1rlbB1 CYS 10 HB3 -0.11 0.08 -0.11 -0.04 2.97 2.79 1rlbB1 PRO 11 HA 0.26 0.17 0.37 -0.51 4.44 4.72 1rlbB1 PRO 11 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 1rlbB1 PRO 11 HB3 0.32 0.00 -0.11 -0.04 2.02 2.20 1rlbB1 PRO 11 HG2 0.04 0.08 -0.15 -0.04 2.03 1.96 1rlbB1 PRO 11 HG3 0.10 -0.16 -0.17 -0.04 2.03 1.76 1rlbB1 PRO 11 HD2 0.02 0.10 0.19 -0.04 3.68 3.94 1rlbB1 PRO 11 HD3 0.05 0.13 -0.10 -0.04 3.65 3.68 1rlbB1 LEU 12 H -0.08 0.00 0.04 -0.55 8.37 7.78 1rlbB1 LEU 12 HA 0.12 0.24 0.69 -0.75 4.35 4.66 1rlbB1 LEU 12 HB2 -0.52 0.05 -0.10 -0.04 1.64 1.02 1rlbB1 LEU 12 HB3 -0.40 -0.10 -0.04 -0.04 1.64 1.06 1rlbB1 LEU 12 HG -0.05 -0.03 -0.23 -0.04 1.64 1.29 1rlbB1 LEU 12 HD13 0.10 0.00 -0.10 -0.04 0.93 0.88 1rlbB1 LEU 12 HD23 -0.15 -0.00 -0.12 -0.04 0.89 0.58 1rlbB1 MET 13 H 0.02 0.20 0.06 -0.55 8.47 8.20 1rlbB1 MET 13 HA 0.02 -0.05 0.44 -0.75 4.52 4.19 1rlbB1 MET 13 HB2 -0.06 0.17 -0.30 -0.04 2.15 1.92 1rlbB1 MET 13 HB3 -0.01 0.07 -0.02 -0.04 2.03 2.03 1rlbB1 MET 13 HG2 0.14 0.19 0.18 -0.04 2.63 3.10 1rlbB1 MET 13 HG3 -0.37 -0.04 -0.02 -0.04 2.56 2.09 1rlbB1 MET 13 HE3 -0.01 -0.00 -0.10 -0.04 2.10 1.95 1rlbB1 VAL 14 H 0.06 0.25 0.20 -0.55 8.24 8.20 1rlbB1 VAL 14 HA 0.00 0.31 0.90 -0.75 4.13 4.59 1rlbB1 VAL 14 HB 0.01 -0.08 0.08 -0.04 2.12 2.10 1rlbB1 VAL 14 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.76 1rlbB1 VAL 14 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 1rlbB1 LYS 15 H -0.00 0.57 0.48 -0.55 8.42 8.92 1rlbB1 LYS 15 HA -0.01 0.34 0.81 -0.75 4.32 4.71 1rlbB1 LYS 15 HB2 0.03 0.04 -0.07 -0.04 1.87 1.82 1rlbB1 LYS 15 HB3 0.00 -0.05 0.15 -0.04 1.79 1.84 1rlbB1 LYS 15 HG2 -0.01 -0.06 -0.06 -0.04 1.46 1.29 1rlbB1 LYS 15 HG3 -0.01 0.08 0.13 -0.04 1.46 1.61 1rlbB1 LYS 15 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 1rlbB1 LYS 15 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.56 1rlbB1 LYS 15 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1rlbB1 LYS 15 HE3 -0.01 0.19 0.03 -0.04 2.99 3.16 1rlbB1 VAL 16 H -0.04 0.50 0.34 -0.55 8.24 8.49 1rlbB1 VAL 16 HA -0.06 0.07 0.95 -0.75 4.13 4.34 1rlbB1 VAL 16 HB -0.11 0.05 0.10 -0.04 2.12 2.12 1rlbB1 VAL 16 HG13 -0.21 -0.01 -0.04 -0.04 0.97 0.66 1rlbB1 VAL 16 HG23 -0.08 -0.01 -0.22 -0.04 0.95 0.60 1rlbB1 LEU 17 H -0.06 0.32 0.22 -0.55 8.37 8.30 1rlbB1 LEU 17 HA -0.04 0.02 0.97 -0.75 4.35 4.54 1rlbB1 LEU 17 HB2 0.00 0.02 0.05 -0.04 1.64 1.68 1rlbB1 LEU 17 HB3 0.01 0.07 -0.10 -0.04 1.64 1.57 1rlbB1 LEU 17 HG -0.02 -0.08 -0.66 -0.04 1.64 0.83 1rlbB1 LEU 17 HD13 0.00 0.02 -0.14 -0.04 0.93 0.77 1rlbB1 LEU 17 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1rlbB1 ASP 18 H 0.01 0.79 0.23 -0.55 8.40 8.88 1rlbB1 ASP 18 HA 0.10 0.09 0.84 -0.75 4.63 4.91 1rlbB1 ASP 18 HB2 0.08 0.05 -0.09 -0.04 2.71 2.71 1rlbB1 ASP 18 HB3 0.12 0.02 0.10 -0.04 2.70 2.91 1rlbB1 ALA 19 H 0.15 0.57 0.31 -0.55 8.40 8.88 1rlbB1 ALA 19 HA 0.08 0.06 0.32 -0.75 4.34 4.05 1rlbB1 ALA 19 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 1rlbB1 VAL 20 H 0.28 0.08 -0.13 -0.55 8.24 7.92 1rlbB1 VAL 20 HA 0.09 0.11 0.49 -0.75 4.13 4.07 1rlbB1 VAL 20 HB 0.34 -0.05 0.12 -0.04 2.12 2.49 1rlbB1 VAL 20 HG13 0.09 0.02 -0.08 -0.04 0.97 0.96 1rlbB1 VAL 20 HG23 -0.00 -0.01 0.08 -0.04 0.95 0.98 1rlbB1 ARG 21 H 0.20 0.02 -0.12 -0.55 8.46 8.01 1rlbB1 ARG 21 HA 0.09 0.18 0.54 -0.75 4.34 4.39 1rlbB1 ARG 21 HB2 0.14 -0.02 0.04 -0.04 1.90 2.02 1rlbB1 ARG 21 HB3 0.09 0.04 0.12 -0.04 1.80 2.00 1rlbB1 ARG 21 HG2 0.11 0.06 -0.08 -0.04 1.67 1.72 1rlbB1 ARG 21 HG3 0.21 -0.13 -0.08 -0.04 1.67 1.64 1rlbB1 ARG 21 HD2 0.08 0.02 0.01 -0.04 3.22 3.28 1rlbB1 ARG 21 HD3 0.13 0.03 -0.01 -0.04 3.22 3.33 1rlbB1 GLY 22 H 0.09 0.20 -0.60 -0.55 8.43 7.56 1rlbB1 GLY 22 HA2 0.05 0.01 0.24 -0.51 4.01 3.79 1rlbB1 GLY 22 HA3 0.04 -0.02 0.32 -0.51 4.01 3.84 1rlbB1 SER 23 H 0.06 0.31 -0.02 -0.55 8.46 8.26 1rlbB1 SER 23 HA 0.03 0.13 0.73 -0.75 4.49 4.62 1rlbB1 SER 23 HB2 0.03 0.11 -0.13 -0.04 3.95 3.92 1rlbB1 SER 23 HB3 0.06 -0.06 -0.12 -0.04 3.93 3.76 1rlbB1 PRO 24 HA -0.01 0.04 0.75 -0.51 4.44 4.71 1rlbB1 PRO 24 HB2 -0.01 0.01 -0.13 -0.04 2.28 2.11 1rlbB1 PRO 24 HB3 -0.02 0.07 -0.05 -0.04 2.02 1.98 1rlbB1 PRO 24 HG2 0.01 0.05 0.16 -0.04 2.03 2.21 1rlbB1 PRO 24 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 1rlbB1 PRO 24 HD2 0.01 0.16 0.27 -0.04 3.68 4.07 1rlbB1 PRO 24 HD3 0.01 0.14 0.06 -0.04 3.65 3.81 1rlbB1 ALA 25 H -0.07 0.34 -0.00 -0.55 8.40 8.12 1rlbB1 ALA 25 HA 0.10 0.17 0.59 -0.75 4.34 4.46 1rlbB1 ALA 25 HB3 -0.58 -0.02 -0.10 -0.04 1.41 0.67 1rlbB1 ILE 26 H 0.08 0.31 -0.22 -0.55 8.25 7.87 1rlbB1 ILE 26 HA 0.01 0.03 0.38 -0.75 4.18 3.84 1rlbB1 ILE 26 HB 0.01 0.01 0.03 -0.04 1.89 1.90 1rlbB1 ILE 26 HG12 0.00 0.04 -0.04 -0.04 1.49 1.45 1rlbB1 ILE 26 HG13 0.02 0.05 -0.04 -0.04 1.21 1.21 1rlbB1 ILE 26 HG23 -0.01 0.04 -0.17 -0.04 0.93 0.76 1rlbB1 ILE 26 HD13 -0.00 -0.01 0.07 -0.04 0.88 0.89 1rlbB1 ASN 27 H -0.00 0.63 0.19 -0.55 8.53 8.81 1rlbB1 ASN 27 HA -0.00 0.02 0.27 -0.75 4.76 4.29 1rlbB1 ASN 27 HB2 -0.01 0.07 -0.49 -0.04 2.88 2.42 1rlbB1 ASN 27 HB3 -0.01 -0.02 0.26 -0.04 2.79 2.98 1rlbB1 ASN 27 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1rlbB1 ASN 27 HD22 -0.02 0.04 -0.05 -0.04 7.74 7.67 1rlbB1 VAL 28 H -0.00 0.10 -0.02 -0.55 8.24 7.77 1rlbB1 VAL 28 HA 0.03 0.20 0.73 -0.75 4.13 4.34 1rlbB1 VAL 28 HB -0.07 -0.10 0.03 -0.04 2.12 1.95 1rlbB1 VAL 28 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 1rlbB1 VAL 28 HG23 -0.10 0.08 -0.13 -0.04 0.95 0.76 1rlbB1 ALA 29 H 0.03 0.21 0.19 -0.55 8.40 8.28 1rlbB1 ALA 29 HA -0.01 0.19 0.51 -0.75 4.34 4.28 1rlbB1 ALA 29 HB3 0.17 0.01 0.14 -0.04 1.41 1.69 1rlbB1 VAL 30 H -0.07 0.61 0.48 -0.55 8.24 8.72 1rlbB1 VAL 30 HA 0.03 0.11 0.71 -0.75 4.13 4.23 1rlbB1 VAL 30 HB -0.05 0.00 0.11 -0.04 2.12 2.14 1rlbB1 VAL 30 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 1rlbB1 VAL 30 HG23 -0.03 0.06 -0.07 -0.04 0.95 0.86 1rlbB1 HIS 31 H 0.08 0.60 0.29 -0.55 8.41 8.83 1rlbB1 HIS 31 HA 0.07 0.24 1.27 -0.75 4.63 5.45 1rlbB1 HIS 31 HB2 -0.19 -0.01 0.23 -0.04 3.26 3.26 1rlbB1 HIS 31 HB3 0.06 0.04 0.02 -0.04 3.20 3.27 1rlbB1 HIS 31 HD2 -0.06 0.39 -0.04 -0.04 6.97 7.21 1rlbB1 HIS 31 HE1 0.02 -0.02 -0.09 -0.04 7.75 7.61 1rlbB1 VAL 32 H 0.15 0.49 0.30 -0.55 8.24 8.63 1rlbB1 VAL 32 HA 0.19 0.28 0.98 -0.75 4.13 4.83 1rlbB1 VAL 32 HB 0.40 -0.07 0.16 -0.04 2.12 2.57 1rlbB1 VAL 32 HG13 0.17 0.01 0.07 -0.04 0.97 1.18 1rlbB1 VAL 32 HG23 0.11 -0.01 -0.07 -0.04 0.95 0.94 1rlbB1 PHE 33 H 0.36 0.69 0.47 -0.55 8.34 9.31 1rlbB1 PHE 33 HA 0.25 -0.13 0.81 -0.75 4.62 4.80 1rlbB1 PHE 33 HB2 0.02 -0.03 0.05 -0.04 3.15 3.16 1rlbB1 PHE 33 HB3 0.69 -0.02 -0.15 -0.04 3.06 3.55 1rlbB1 PHE 33 HD2 0.15 0.06 -0.46 -0.04 7.28 6.99 1rlbB1 PHE 33 HE2 0.06 -0.02 -0.07 -0.04 7.38 7.31 1rlbB1 PHE 33 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.19 1rlbB1 ARG 34 H 0.19 0.80 0.13 -0.55 8.46 9.03 1rlbB1 ARG 34 HA -0.17 0.13 0.85 -0.75 4.34 4.39 1rlbB1 ARG 34 HB2 -0.41 -0.05 -0.04 -0.04 1.90 1.36 1rlbB1 ARG 34 HB3 0.01 0.02 0.07 -0.04 1.80 1.87 1rlbB1 ARG 34 HG2 -0.48 0.19 -0.15 -0.04 1.67 1.19 1rlbB1 ARG 34 HG3 -1.28 -0.06 -0.06 -0.04 1.67 0.23 1rlbB1 ARG 34 HD2 -0.04 -0.03 -0.06 -0.04 3.22 3.05 1rlbB1 ARG 34 HD3 -0.15 -0.04 -0.21 -0.04 3.22 2.78 1rlbB1 LYS 35 H -0.60 0.44 0.14 -0.55 8.42 7.85 1rlbB1 LYS 35 HA -1.01 -0.05 0.30 -0.75 4.32 2.81 1rlbB1 LYS 35 HB2 -2.41 0.01 0.07 -0.04 1.87 -0.49 1rlbB1 LYS 35 HB3 -0.68 -0.02 0.18 -0.04 1.79 1.23 1rlbB1 LYS 35 HG2 -0.56 0.08 -0.02 -0.04 1.46 0.92 1rlbB1 LYS 35 HG3 -1.13 -0.06 -0.22 -0.04 1.46 -0.00 1rlbB1 LYS 35 HD2 -0.36 -0.01 -0.00 -0.04 1.69 1.27 1rlbB1 LYS 35 HD3 -0.28 -0.01 -0.02 -0.04 1.68 1.33 1rlbB1 LYS 35 HE2 -0.19 0.02 -0.05 -0.04 2.99 2.73 1rlbB1 LYS 35 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.85 1rlbB1 ALA 36 H -0.36 0.48 0.38 -0.55 8.40 8.36 1rlbB1 ALA 36 HA -0.17 0.21 0.65 -0.75 4.34 4.27 1rlbB1 ALA 36 HB3 -0.13 0.01 0.23 -0.04 1.41 1.48 1rlbB1 ALA 37 H -0.10 0.18 0.14 -0.55 8.40 8.07 1rlbB1 ALA 37 HA -0.09 0.13 0.28 -0.75 4.34 3.91 1rlbB1 ALA 37 HB3 -0.06 0.02 0.10 -0.04 1.41 1.44 1rlbB1 ASP 38 H -0.12 -0.02 -0.45 -0.55 8.40 7.26 1rlbB1 ASP 38 HA -0.06 0.20 0.72 -0.75 4.63 4.73 1rlbB1 ASP 38 HB2 -0.04 0.05 0.10 -0.04 2.71 2.78 1rlbB1 ASP 38 HB3 -0.05 0.06 -0.24 -0.04 2.70 2.43 1rlbB1 ASP 39 H -0.16 0.32 -0.10 -0.55 8.40 7.91 1rlbB1 ASP 39 HA -0.25 0.05 0.25 -0.75 4.63 3.92 1rlbB1 ASP 39 HB2 -0.04 0.19 -0.23 -0.04 2.71 2.59 1rlbB1 ASP 39 HB3 -0.03 -0.02 0.18 -0.04 2.70 2.79 1rlbB1 THR 40 H -0.22 -0.06 -0.31 -0.55 8.28 7.14 1rlbB1 THR 40 HA -0.04 0.21 0.81 -0.75 4.39 4.61 1rlbB1 THR 40 HB -0.10 -0.15 -0.01 -0.04 4.32 4.02 1rlbB1 THR 40 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 1rlbB1 TRP 41 H 0.18 0.24 -0.01 -0.55 7.97 7.83 1rlbB1 TRP 41 HA 0.01 0.02 0.26 -0.75 4.62 4.17 1rlbB1 TRP 41 HB2 0.17 0.01 0.11 -0.04 3.23 3.49 1rlbB1 TRP 41 HB3 0.45 0.01 -0.02 -0.04 3.23 3.64 1rlbB1 TRP 41 HD1 0.09 0.05 -0.03 -0.04 7.22 7.28 1rlbB1 TRP 41 HE1 0.05 0.02 -0.08 -0.04 10.20 10.15 1rlbB1 TRP 41 HE3 0.23 -0.05 -0.33 -0.04 7.59 7.40 1rlbB1 TRP 41 HZ2 0.04 -0.01 -0.11 -0.04 7.44 7.32 1rlbB1 TRP 41 HZ3 0.01 0.08 -0.23 -0.04 7.13 6.95 1rlbB1 TRP 41 HH2 0.01 0.09 -0.42 -0.04 7.19 6.83 1rlbB1 GLU 42 H -0.13 0.38 0.12 -0.55 8.60 8.42 1rlbB1 GLU 42 HA -0.13 0.10 0.55 -0.75 4.29 4.05 1rlbB1 GLU 42 HB2 -0.09 -0.01 0.08 -0.04 2.09 2.02 1rlbB1 GLU 42 HB3 -0.11 -0.06 0.11 -0.04 1.99 1.90 1rlbB1 GLU 42 HG2 -0.08 0.07 0.04 -0.04 2.34 2.33 1rlbB1 GLU 42 HG3 -0.07 0.07 -0.30 -0.04 2.34 2.00 1rlbB1 PRO 43 HA -0.40 -0.08 0.70 -0.51 4.44 4.15 1rlbB1 PRO 43 HB2 -0.14 -0.01 0.14 -0.04 2.28 2.23 1rlbB1 PRO 43 HB3 -0.13 0.05 -0.00 -0.04 2.02 1.90 1rlbB1 PRO 43 HG2 -0.20 0.00 0.07 -0.04 2.03 1.86 1rlbB1 PRO 43 HG3 -0.71 0.05 0.05 -0.04 2.03 1.39 1rlbB1 PRO 43 HD2 -0.18 0.03 0.23 -0.04 3.68 3.73 1rlbB1 PRO 43 HD3 -0.37 0.49 0.27 -0.04 3.65 4.00 1rlbB1 PHE 44 H 0.13 0.11 0.30 -0.55 8.34 8.33 1rlbB1 PHE 44 HA -0.02 0.15 0.69 -0.75 4.62 4.69 1rlbB1 PHE 44 HB2 0.00 -0.08 -0.26 -0.04 3.15 2.77 1rlbB1 PHE 44 HB3 0.13 -0.09 -0.42 -0.04 3.06 2.65 1rlbB1 PHE 44 HD2 -0.01 -0.03 -0.08 -0.04 7.28 7.11 1rlbB1 PHE 44 HE2 0.07 0.10 0.02 -0.04 7.38 7.53 1rlbB1 PHE 44 HZ 0.12 -0.00 -0.07 -0.04 7.32 7.33 1rlbB1 ALA 45 H 0.34 0.42 0.16 -0.55 8.40 8.77 1rlbB1 ALA 45 HA -0.05 0.18 0.84 -0.75 4.34 4.57 1rlbB1 ALA 45 HB3 0.09 -0.02 -0.00 -0.04 1.41 1.44 1rlbB1 SER 46 H -0.01 0.27 0.22 -0.55 8.46 8.40 1rlbB1 SER 46 HA -0.09 0.17 1.07 -0.75 4.49 4.89 1rlbB1 SER 46 HB2 -0.01 -0.06 -0.18 -0.04 3.95 3.66 1rlbB1 SER 46 HB3 -0.12 -0.03 -0.05 -0.04 3.93 3.69 1rlbB1 GLY 47 H -0.18 0.68 0.39 -0.55 8.43 8.77 1rlbB1 GLY 47 HA2 -0.06 0.09 0.52 -0.51 4.01 4.06 1rlbB1 GLY 47 HA3 -0.04 0.02 0.35 -0.51 4.01 3.83 1rlbB1 LYS 48 H -0.03 0.21 0.14 -0.55 8.42 8.19 1rlbB1 LYS 48 HA -0.03 0.35 0.79 -0.75 4.32 4.67 1rlbB1 LYS 48 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 1rlbB1 LYS 48 HB3 -0.02 0.06 -0.16 -0.04 1.79 1.63 1rlbB1 LYS 48 HG2 -0.01 0.07 -0.27 -0.04 1.46 1.21 1rlbB1 LYS 48 HG3 -0.02 -0.05 -0.26 -0.04 1.46 1.08 1rlbB1 LYS 48 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 1rlbB1 LYS 48 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.57 1rlbB1 LYS 48 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1rlbB1 LYS 48 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1rlbB1 THR 49 H -0.03 0.32 0.17 -0.55 8.28 8.19 1rlbB1 THR 49 HA -0.04 0.02 0.03 -0.75 4.39 3.66 1rlbB1 THR 49 HB -0.04 -0.00 -0.21 -0.04 4.32 4.03 1rlbB1 THR 49 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.01 1rlbB1 SER 50 H -0.05 0.26 0.02 -0.55 8.46 8.14 1rlbB1 SER 50 HA -0.03 0.16 0.48 -0.75 4.49 4.34 1rlbB1 SER 50 HB2 -0.06 -0.07 0.22 -0.04 3.95 4.00 1rlbB1 SER 50 HB3 -0.07 0.24 0.24 -0.04 3.93 4.30 1rlbB1 GLU 51 H -0.03 0.20 0.18 -0.55 8.60 8.40 1rlbB1 GLU 51 HA -0.02 0.12 0.44 -0.75 4.29 4.09 1rlbB1 GLU 51 HB2 -0.02 -0.04 0.17 -0.04 2.09 2.15 1rlbB1 GLU 51 HB3 -0.02 0.07 0.03 -0.04 1.99 2.03 1rlbB1 GLU 51 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.37 1rlbB1 GLU 51 HG3 -0.01 0.03 0.07 -0.04 2.34 2.38 1rlbB1 SER 52 H -0.05 0.01 -0.31 -0.55 8.46 7.57 1rlbB1 SER 52 HA -0.03 0.20 0.55 -0.75 4.49 4.46 1rlbB1 SER 52 HB2 -0.05 0.07 0.14 -0.04 3.95 4.07 1rlbB1 SER 52 HB3 -0.04 0.04 0.03 -0.04 3.93 3.93 1rlbB1 GLY 53 H -0.04 0.51 -0.59 -0.55 8.43 7.76 1rlbB1 GLY 53 HA2 -0.04 0.06 0.13 -0.51 4.01 3.65 1rlbB1 GLY 53 HA3 -0.04 0.10 0.39 -0.51 4.01 3.95 1rlbB1 GLU 54 H -0.10 -0.08 -0.39 -0.55 8.60 7.50 1rlbB1 GLU 54 HA -0.05 0.38 1.23 -0.75 4.29 5.10 1rlbB1 GLU 54 HB2 -0.35 -0.15 0.00 -0.04 2.09 1.56 1rlbB1 GLU 54 HB3 -0.47 0.14 -0.12 -0.04 1.99 1.50 1rlbB1 GLU 54 HG2 -0.00 0.08 -0.05 -0.04 2.34 2.32 1rlbB1 GLU 54 HG3 -0.07 0.12 -0.27 -0.04 2.34 2.08 1rlbB1 LEU 55 H 0.01 0.34 0.21 -0.55 8.37 8.39 1rlbB1 LEU 55 HA -0.00 0.11 0.55 -0.75 4.35 4.25 1rlbB1 LEU 55 HB2 0.01 -0.02 0.04 -0.04 1.64 1.62 1rlbB1 LEU 55 HB3 0.04 -0.06 -0.11 -0.04 1.64 1.48 1rlbB1 LEU 55 HG -0.02 -0.01 -0.31 -0.04 1.64 1.26 1rlbB1 LEU 55 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1rlbB1 LEU 55 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 1rlbB1 HIS 56 H 0.09 0.25 0.02 -0.55 8.41 8.22 1rlbB1 HIS 56 HA 0.00 0.08 0.73 -0.75 4.63 4.69 1rlbB1 HIS 56 HB2 -0.00 -0.03 -0.06 -0.04 3.26 3.13 1rlbB1 HIS 56 HB3 0.00 0.01 -0.03 -0.04 3.20 3.14 1rlbB1 HIS 56 HD2 0.00 -0.02 -0.06 -0.04 6.97 6.85 1rlbB1 HIS 56 HE1 -0.00 0.01 -0.08 -0.04 7.75 7.64 1rlbB1 GLY 57 H 0.02 0.16 -0.02 -0.55 8.43 8.05 1rlbB1 GLY 57 HA2 0.02 0.01 0.50 -0.51 4.01 4.03 1rlbB1 GLY 57 HA3 0.03 0.23 0.97 -0.51 4.01 4.74 1rlbB1 LEU 58 H 0.02 0.09 0.24 -0.55 8.37 8.17 1rlbB1 LEU 58 HA 0.03 0.21 0.59 -0.75 4.35 4.43 1rlbB1 LEU 58 HB2 0.02 -0.03 -0.15 -0.04 1.64 1.44 1rlbB1 LEU 58 HB3 0.09 0.00 -0.02 -0.04 1.64 1.67 1rlbB1 LEU 58 HG 0.03 0.06 -0.39 -0.04 1.64 1.30 1rlbB1 LEU 58 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.66 1rlbB1 LEU 58 HD23 0.04 0.01 -0.21 -0.04 0.89 0.68 1rlbB1 THR 59 H 0.04 0.25 0.30 -0.55 8.28 8.32 1rlbB1 THR 59 HA 0.09 0.11 0.35 -0.75 4.39 4.19 1rlbB1 THR 59 HB 0.42 0.27 -0.02 -0.04 4.32 4.95 1rlbB1 THR 59 HG23 -0.23 -0.04 -0.26 -0.04 1.22 0.64 1rlbB1 THR 60 H 0.12 0.24 0.17 -0.55 8.28 8.27 1rlbB1 THR 60 HA 0.07 0.25 0.80 -0.75 4.39 4.75 1rlbB1 THR 60 HB 0.06 -0.04 0.12 -0.04 4.32 4.42 1rlbB1 THR 60 HG23 0.04 0.05 -0.01 -0.04 1.22 1.26 1rlbB1 GLU 61 H 0.09 0.21 0.15 -0.55 8.60 8.50 1rlbB1 GLU 61 HA 0.17 0.13 0.40 -0.75 4.29 4.24 1rlbB1 GLU 61 HB2 0.06 -0.02 0.13 -0.04 2.09 2.22 1rlbB1 GLU 61 HB3 0.07 0.09 0.09 -0.04 1.99 2.20 1rlbB1 GLU 61 HG2 0.11 0.03 0.04 -0.04 2.34 2.48 1rlbB1 GLU 61 HG3 0.07 -0.04 0.12 -0.04 2.34 2.45 1rlbB1 GLU 62 H 0.07 0.04 -0.08 -0.55 8.60 8.09 1rlbB1 GLU 62 HA 0.07 0.15 0.49 -0.75 4.29 4.25 1rlbB1 GLU 62 HB2 0.05 -0.04 0.10 -0.04 2.09 2.15 1rlbB1 GLU 62 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.98 1rlbB1 GLU 62 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1rlbB1 GLU 62 HG3 0.04 0.04 0.03 -0.04 2.34 2.42 1rlbB1 GLN 63 H 0.13 -0.06 -0.49 -0.55 8.47 7.51 1rlbB1 GLN 63 HA 0.15 0.21 0.76 -0.75 4.36 4.73 1rlbB1 GLN 63 HB2 0.14 -0.37 0.15 -0.04 2.15 2.03 1rlbB1 GLN 63 HB3 0.22 0.06 0.10 -0.04 2.02 2.36 1rlbB1 GLN 63 HG2 -0.00 0.06 0.03 -0.04 2.40 2.45 1rlbB1 GLN 63 HG3 0.06 0.08 -0.03 -0.04 2.39 2.47 1rlbB1 GLN 63 HE21 0.01 0.00 -0.04 -0.04 6.97 6.91 1rlbB1 GLN 63 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.67 1rlbB1 PHE 64 H 0.30 0.33 -0.18 -0.55 8.34 8.23 1rlbB1 PHE 64 HA 0.20 0.04 0.74 -0.75 4.62 4.85 1rlbB1 PHE 64 HB2 0.08 -0.05 -0.08 -0.04 3.15 3.07 1rlbB1 PHE 64 HB3 0.02 0.01 0.14 -0.04 3.06 3.19 1rlbB1 PHE 64 HD2 -0.30 0.01 -0.04 -0.04 7.28 6.91 1rlbB1 PHE 64 HE2 -1.05 0.17 -0.20 -0.04 7.38 6.26 1rlbB1 PHE 64 HZ -0.44 -0.01 -0.13 -0.04 7.32 6.70 1rlbB1 VAL 65 H 0.49 0.20 0.03 -0.55 8.24 8.42 1rlbB1 VAL 65 HA 0.07 0.25 1.00 -0.75 4.13 4.70 1rlbB1 VAL 65 HB 0.07 0.00 -0.03 -0.04 2.12 2.12 1rlbB1 VAL 65 HG13 0.14 0.03 -0.24 -0.04 0.97 0.87 1rlbB1 VAL 65 HG23 0.13 0.00 -0.16 -0.04 0.95 0.88 1rlbB1 GLU 66 H 0.00 0.17 0.09 -0.55 8.60 8.31 1rlbB1 GLU 66 HA -0.05 -0.11 0.12 -0.75 4.29 3.49 1rlbB1 GLU 66 HB2 -0.01 -0.06 0.17 -0.04 2.09 2.15 1rlbB1 GLU 66 HB3 -0.02 -0.05 -0.05 -0.04 1.99 1.83 1rlbB1 GLU 66 HG2 -0.04 2.33 0.52 -0.04 2.34 5.11 1rlbB1 GLU 66 HG3 -0.02 -0.17 0.20 -0.04 2.34 2.30 1rlbB1 GLY 67 H 0.08 0.14 0.29 -0.55 8.43 8.39 1rlbB1 GLY 67 HA2 -0.03 0.09 0.36 -0.51 4.01 3.92 1rlbB1 GLY 67 HA3 -0.03 0.14 0.31 -0.51 4.01 3.92 1rlbB1 ILE 68 H -0.10 0.22 0.10 -0.55 8.25 7.92 1rlbB1 ILE 68 HA 0.01 0.07 0.76 -0.75 4.18 4.27 1rlbB1 ILE 68 HB -0.09 -0.03 0.18 -0.04 1.89 1.90 1rlbB1 ILE 68 HG12 0.04 -0.01 -0.04 -0.04 1.49 1.44 1rlbB1 ILE 68 HG13 -0.02 -0.02 -0.00 -0.04 1.21 1.13 1rlbB1 ILE 68 HG23 0.31 0.00 -0.24 -0.04 0.93 0.96 1rlbB1 ILE 68 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 1rlbB1 TYR 69 H -0.10 0.62 0.34 -0.55 8.29 8.59 1rlbB1 TYR 69 HA 0.11 0.14 0.89 -0.75 4.56 4.95 1rlbB1 TYR 69 HB2 -1.18 0.05 0.10 -0.04 3.06 1.99 1rlbB1 TYR 69 HB3 -0.29 -0.02 0.05 -0.04 2.98 2.68 1rlbB1 TYR 69 HD2 -0.39 0.04 -0.11 -0.04 7.15 6.65 1rlbB1 TYR 69 HE2 -1.06 0.24 0.03 -0.04 6.85 6.02 1rlbB1 LYS 70 H 0.30 0.66 0.41 -0.55 8.42 9.23 1rlbB1 LYS 70 HA 0.09 0.29 0.92 -0.75 4.32 4.86 1rlbB1 LYS 70 HB2 -0.83 0.02 -0.11 -0.04 1.87 0.92 1rlbB1 LYS 70 HB3 -0.34 -0.06 0.07 -0.04 1.79 1.41 1rlbB1 LYS 70 HG2 -0.46 -0.00 -0.28 -0.04 1.46 0.67 1rlbB1 LYS 70 HG3 -0.25 0.08 -0.18 -0.04 1.46 1.08 1rlbB1 LYS 70 HD2 -0.46 -0.03 -0.10 -0.04 1.69 1.05 1rlbB1 LYS 70 HD3 -0.77 -0.00 -0.09 -0.04 1.68 0.78 1rlbB1 LYS 70 HE2 -1.94 -0.03 -0.10 -0.04 2.99 0.88 1rlbB1 LYS 70 HE3 -0.92 0.02 -0.10 -0.04 2.99 1.95 1rlbB1 VAL 71 H 0.14 0.47 0.27 -0.55 8.24 8.58 1rlbB1 VAL 71 HA 0.07 0.13 0.50 -0.75 4.13 4.07 1rlbB1 VAL 71 HB 0.10 0.01 0.13 -0.04 2.12 2.32 1rlbB1 VAL 71 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 1rlbB1 VAL 71 HG23 0.13 0.01 -0.07 -0.04 0.95 0.97 1rlbB1 GLU 72 H -0.06 0.40 -0.04 -0.55 8.60 8.35 1rlbB1 GLU 72 HA -0.11 0.22 0.89 -0.75 4.29 4.54 1rlbB1 GLU 72 HB2 -0.42 -0.03 -0.07 -0.04 2.09 1.53 1rlbB1 GLU 72 HB3 -0.38 0.10 0.18 -0.04 1.99 1.85 1rlbB1 GLU 72 HG2 -0.43 0.00 -0.25 -0.04 2.34 1.62 1rlbB1 GLU 72 HG3 -0.43 -0.01 -0.11 -0.04 2.34 1.75 1rlbB1 ILE 73 H -0.06 0.74 0.20 -0.55 8.25 8.58 1rlbB1 ILE 73 HA -0.02 0.07 0.60 -0.75 4.18 4.07 1rlbB1 ILE 73 HB -0.12 -0.06 0.08 -0.04 1.89 1.75 1rlbB1 ILE 73 HG12 -0.05 0.02 -0.15 -0.04 1.49 1.27 1rlbB1 ILE 73 HG13 -0.04 -0.10 -0.29 -0.04 1.21 0.74 1rlbB1 ILE 73 HG23 -0.11 -0.01 -0.28 -0.04 0.93 0.49 1rlbB1 ILE 73 HD13 -0.05 0.01 -0.19 -0.04 0.88 0.61 1rlbB1 ASP 74 H 0.01 0.30 -0.06 -0.55 8.40 8.10 1rlbB1 ASP 74 HA -0.01 0.11 0.60 -0.75 4.63 4.58 1rlbB1 ASP 74 HB2 0.03 0.31 0.24 -0.04 2.71 3.24 1rlbB1 ASP 74 HB3 0.02 -0.17 0.28 -0.04 2.70 2.79 1rlbB1 THR 75 H 0.01 0.18 0.17 -0.55 8.28 8.09 1rlbB1 THR 75 HA -0.09 0.13 0.56 -0.75 4.39 4.23 1rlbB1 THR 75 HB 0.14 0.05 -0.04 -0.04 4.32 4.42 1rlbB1 THR 75 HG23 -0.20 -0.02 -0.06 -0.04 1.22 0.90 1rlbB1 LYS 76 H 0.08 0.27 -0.12 -0.55 8.42 8.10 1rlbB1 LYS 76 HA 0.23 0.02 0.28 -0.75 4.32 4.09 1rlbB1 LYS 76 HB2 0.06 0.23 0.14 -0.04 1.87 2.26 1rlbB1 LYS 76 HB3 0.05 0.01 0.17 -0.04 1.79 1.98 1rlbB1 LYS 76 HG2 0.05 -0.05 -0.16 -0.04 1.46 1.25 1rlbB1 LYS 76 HG3 0.06 0.01 -0.03 -0.04 1.46 1.46 1rlbB1 LYS 76 HD2 0.02 0.12 0.11 -0.04 1.69 1.90 1rlbB1 LYS 76 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 1rlbB1 LYS 76 HE2 -0.02 0.08 -0.17 -0.04 2.99 2.84 1rlbB1 LYS 76 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.84 1rlbB1 SER 77 H 0.03 0.12 -0.16 -0.55 8.46 7.90 1rlbB1 SER 77 HA 0.01 0.00 0.34 -0.75 4.49 4.09 1rlbB1 SER 77 HB2 0.00 0.04 -0.02 -0.04 3.95 3.94 1rlbB1 SER 77 HB3 -0.01 0.05 0.07 -0.04 3.93 3.99 1rlbB1 TYR 78 H 0.01 0.34 -0.49 -0.55 8.29 7.60 1rlbB1 TYR 78 HA -0.23 0.10 0.46 -0.75 4.56 4.13 1rlbB1 TYR 78 HB2 -0.29 -0.01 0.11 -0.04 3.06 2.83 1rlbB1 TYR 78 HB3 -0.65 0.15 0.16 -0.04 2.98 2.60 1rlbB1 TYR 78 HD2 -1.32 0.01 -0.21 -0.04 7.15 5.59 1rlbB1 TYR 78 HE2 -0.61 -0.03 -0.19 -0.04 6.85 5.97 1rlbB1 TRP 79 H -0.02 0.32 -0.04 -0.55 7.97 7.68 1rlbB1 TRP 79 HA -0.02 0.10 0.23 -0.75 4.62 4.18 1rlbB1 TRP 79 HB2 0.04 0.03 0.07 -0.04 3.23 3.33 1rlbB1 TRP 79 HB3 0.04 0.07 -0.06 -0.04 3.23 3.24 1rlbB1 TRP 79 HD1 0.07 -0.01 -0.17 -0.04 7.22 7.07 1rlbB1 TRP 79 HE1 0.08 -0.03 -0.19 -0.04 10.20 10.02 1rlbB1 TRP 79 HE3 0.07 0.06 -0.11 -0.04 7.59 7.57 1rlbB1 TRP 79 HZ2 0.09 -0.10 -0.38 -0.04 7.44 7.00 1rlbB1 TRP 79 HZ3 0.14 0.03 -0.06 -0.04 7.13 7.19 1rlbB1 TRP 79 HH2 0.16 -0.13 -0.08 -0.04 7.19 7.10 1rlbB1 LYS 80 H 0.13 0.56 0.08 -0.55 8.42 8.63 1rlbB1 LYS 80 HA 0.09 0.06 0.51 -0.75 4.32 4.22 1rlbB1 LYS 80 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1rlbB1 LYS 80 HB3 0.03 -0.02 -0.00 -0.04 1.79 1.76 1rlbB1 LYS 80 HG2 0.05 0.00 0.02 -0.04 1.46 1.49 1rlbB1 LYS 80 HG3 0.06 0.00 -0.04 -0.04 1.46 1.44 1rlbB1 LYS 80 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1rlbB1 LYS 80 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1rlbB1 LYS 80 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1rlbB1 LYS 80 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1rlbB1 ALA 81 H -0.04 0.44 -0.35 -0.55 8.40 7.90 1rlbB1 ALA 81 HA -0.02 0.01 0.39 -0.75 4.34 3.96 1rlbB1 ALA 81 HB3 -0.08 0.02 0.17 -0.04 1.41 1.47 1rlbB1 LEU 82 H 0.03 0.29 0.04 -0.55 8.37 8.18 1rlbB1 LEU 82 HA -0.00 -0.00 0.46 -0.75 4.35 4.05 1rlbB1 LEU 82 HB2 -0.02 0.18 -0.31 -0.04 1.64 1.45 1rlbB1 LEU 82 HB3 0.25 -0.09 -0.10 -0.04 1.64 1.65 1rlbB1 LEU 82 HG 0.09 -0.08 0.08 -0.04 1.64 1.68 1rlbB1 LEU 82 HD13 -0.14 0.03 0.16 -0.04 0.93 0.93 1rlbB1 LEU 82 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.75 1rlbB1 GLY 83 H 0.07 0.39 0.23 -0.55 8.43 8.57 1rlbB1 GLY 83 HA2 0.05 0.05 0.39 -0.51 4.01 3.99 1rlbB1 GLY 83 HA3 0.04 0.02 0.27 -0.51 4.01 3.83 1rlbB1 ILE 84 H 0.15 0.49 0.05 -0.55 8.25 8.40 1rlbB1 ILE 84 HA 0.05 0.10 0.73 -0.75 4.18 4.31 1rlbB1 ILE 84 HB 0.06 -0.03 -0.05 -0.04 1.89 1.83 1rlbB1 ILE 84 HG12 0.00 -0.03 -0.04 -0.04 1.49 1.38 1rlbB1 ILE 84 HG13 0.06 0.11 -0.23 -0.04 1.21 1.11 1rlbB1 ILE 84 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.76 1rlbB1 ILE 84 HD13 0.09 -0.01 -0.08 -0.04 0.88 0.83 1rlbB1 SER 85 H 0.05 0.14 0.06 -0.55 8.46 8.17 1rlbB1 SER 85 HA 0.05 0.14 0.74 -0.75 4.49 4.67 1rlbB1 SER 85 HB2 0.07 -0.04 0.20 -0.04 3.95 4.14 1rlbB1 SER 85 HB3 0.04 0.07 0.05 -0.04 3.93 4.05 1rlbB1 PRO 86 HA -0.34 -0.01 0.17 -0.51 4.44 3.75 1rlbB1 PRO 86 HB2 0.07 -0.05 0.11 -0.04 2.28 2.36 1rlbB1 PRO 86 HB3 0.08 -0.00 0.02 -0.04 2.02 2.08 1rlbB1 PRO 86 HG2 0.01 0.08 -0.27 -0.04 2.03 1.81 1rlbB1 PRO 86 HG3 0.21 -0.04 0.01 -0.04 2.03 2.16 1rlbB1 PRO 86 HD2 0.04 0.05 0.12 -0.04 3.68 3.86 1rlbB1 PRO 86 HD3 0.15 0.37 0.17 -0.04 3.65 4.30 1rlbB1 PHE 87 H -0.32 0.32 0.23 -0.55 8.34 8.03 1rlbB1 PHE 87 HA -0.44 0.24 0.95 -0.75 4.62 4.61 1rlbB1 PHE 87 HB2 -1.38 -0.02 0.01 -0.04 3.15 1.72 1rlbB1 PHE 87 HB3 -0.78 0.02 0.18 -0.04 3.06 2.44 1rlbB1 PHE 87 HD2 -0.77 0.00 -0.04 -0.04 7.28 6.43 1rlbB1 PHE 87 HE2 -0.04 -0.02 0.01 -0.04 7.38 7.29 1rlbB1 PHE 87 HZ -0.02 -0.02 0.02 -0.04 7.32 7.25 1rlbB1 HIS 88 H 0.02 0.07 0.16 -0.55 8.41 8.10 1rlbB1 HIS 88 HA -0.09 0.11 0.21 -0.75 4.63 4.10 1rlbB1 HIS 88 HB2 0.05 -0.02 0.08 -0.04 3.26 3.33 1rlbB1 HIS 88 HB3 -0.06 0.03 -0.03 -0.04 3.20 3.10 1rlbB1 HIS 88 HD2 0.19 0.01 0.00 -0.04 6.97 7.12 1rlbB1 HIS 88 HE1 0.14 0.15 -0.14 -0.04 7.75 7.85 1rlbB1 GLU 89 H -0.12 0.18 0.23 -0.55 8.60 8.35 1rlbB1 GLU 89 HA -0.05 0.09 0.45 -0.75 4.29 4.04 1rlbB1 GLU 89 HB2 -0.25 -0.00 0.16 -0.04 2.09 1.96 1rlbB1 GLU 89 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.95 1rlbB1 GLU 89 HG2 -0.14 0.06 0.09 -0.04 2.34 2.31 1rlbB1 GLU 89 HG3 -0.08 0.00 0.05 -0.04 2.34 2.28 1rlbB1 HIS 90 H -0.24 0.29 -0.04 -0.55 8.41 7.88 1rlbB1 HIS 90 HA -0.07 -0.32 0.44 -0.75 4.63 3.93 1rlbB1 HIS 90 HB2 -0.11 0.41 0.24 -0.04 3.26 3.76 1rlbB1 HIS 90 HB3 -0.08 0.17 0.19 -0.04 3.20 3.45 1rlbB1 HIS 90 HD2 -0.08 0.06 -0.28 -0.04 6.97 6.63 1rlbB1 HIS 90 HE1 -0.14 0.00 -0.14 -0.04 7.75 7.43 1rlbB1 ALA 91 H -0.07 0.44 0.28 -0.55 8.40 8.50 1rlbB1 ALA 91 HA -0.34 0.19 0.95 -0.75 4.34 4.39 1rlbB1 ALA 91 HB3 -0.69 0.01 -0.00 -0.04 1.41 0.68 1rlbB1 GLU 92 H 0.04 0.24 0.19 -0.55 8.60 8.52 1rlbB1 GLU 92 HA -0.02 0.29 1.01 -0.75 4.29 4.81 1rlbB1 GLU 92 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 1rlbB1 GLU 92 HB3 -0.05 0.02 -0.01 -0.04 1.99 1.91 1rlbB1 GLU 92 HG2 -0.13 0.05 -0.01 -0.04 2.34 2.21 1rlbB1 GLU 92 HG3 0.24 -0.07 -0.35 -0.04 2.34 2.12 1rlbB1 VAL 93 H 0.02 0.72 0.25 -0.55 8.24 8.68 1rlbB1 VAL 93 HA 0.08 0.14 0.64 -0.75 4.13 4.23 1rlbB1 VAL 93 HB 0.06 -0.10 0.17 -0.04 2.12 2.20 1rlbB1 VAL 93 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.81 1rlbB1 VAL 93 HG23 0.03 0.00 -0.26 -0.04 0.95 0.68 1rlbB1 VAL 94 H 0.11 0.19 0.02 -0.55 8.24 8.01 1rlbB1 VAL 94 HA 0.22 0.36 1.35 -0.75 4.13 5.30 1rlbB1 VAL 94 HB 0.17 0.02 -0.01 -0.04 2.12 2.25 1rlbB1 VAL 94 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.83 1rlbB1 VAL 94 HG23 0.06 -0.02 0.04 -0.04 0.95 0.99 1rlbB1 PHE 95 H 0.31 0.56 0.19 -0.55 8.34 8.85 1rlbB1 PHE 95 HA 0.09 0.12 0.89 -0.75 4.62 4.96 1rlbB1 PHE 95 HB2 0.07 0.12 0.01 -0.04 3.15 3.31 1rlbB1 PHE 95 HB3 0.07 -0.04 -0.23 -0.04 3.06 2.82 1rlbB1 PHE 95 HD2 -0.07 0.14 -0.21 -0.04 7.28 7.10 1rlbB1 PHE 95 HE2 -0.50 -0.01 -0.19 -0.04 7.38 6.63 1rlbB1 PHE 95 HZ -0.19 -0.02 -0.13 -0.04 7.32 6.93 1rlbB1 THR 96 H 0.15 0.14 0.19 -0.55 8.28 8.21 1rlbB1 THR 96 HA -0.04 0.15 0.80 -0.75 4.39 4.55 1rlbB1 THR 96 HB 0.07 0.01 0.07 -0.04 4.32 4.43 1rlbB1 THR 96 HG23 0.01 0.02 -0.11 -0.04 1.22 1.11 1rlbB1 ALA 97 H -0.10 0.40 0.18 -0.55 8.40 8.33 1rlbB1 ALA 97 HA -0.10 0.30 0.93 -0.75 4.34 4.71 1rlbB1 ALA 97 HB3 -0.66 -0.02 0.04 -0.04 1.41 0.72 1rlbB1 ASN 98 H -0.43 0.22 -0.04 -0.55 8.53 7.72 1rlbB1 ASN 98 HA -0.04 0.00 0.08 -0.75 4.76 4.05 1rlbB1 ASN 98 HB2 -0.23 -0.01 -0.09 -0.04 2.88 2.51 1rlbB1 ASN 98 HB3 -0.14 0.03 0.03 -0.04 2.79 2.67 1rlbB1 ASN 98 HD21 -2.50 0.04 -0.12 -0.04 7.03 4.42 1rlbB1 ASN 98 HD22 -0.97 -0.01 -0.40 -0.04 7.74 6.32 1rlbB1 ASP 99 H 0.01 0.33 0.40 -0.55 8.40 8.59 1rlbB1 ASP 99 HA -0.02 0.20 0.97 -0.75 4.63 5.03 1rlbB1 ASP 99 HB2 0.01 -0.02 -0.01 -0.04 2.71 2.64 1rlbB1 ASP 99 HB3 0.00 -0.01 0.07 -0.04 2.70 2.72 1rlbB1 SER 100 H 0.01 0.07 0.02 -0.55 8.46 8.02 1rlbB1 SER 100 HA -0.00 0.28 0.88 -0.75 4.49 4.89 1rlbB1 SER 100 HB2 -0.01 0.02 0.21 -0.04 3.95 4.13 1rlbB1 SER 100 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 1rlbB1 GLY 101 H -0.02 0.04 -0.55 -0.55 8.43 7.37 1rlbB1 GLY 101 HA2 -0.02 0.04 0.20 -0.51 4.01 3.72 1rlbB1 GLY 101 HA3 -0.01 0.15 0.24 -0.51 4.01 3.88 1rlbB1 PRO 102 HA -0.04 -0.05 0.36 -0.51 4.44 4.21 1rlbB1 PRO 102 HB2 -0.15 0.08 0.05 -0.04 2.28 2.22 1rlbB1 PRO 102 HB3 -0.07 -0.03 0.01 -0.04 2.02 1.89 1rlbB1 PRO 102 HG2 -0.03 -0.02 -0.09 -0.04 2.03 1.85 1rlbB1 PRO 102 HG3 -0.03 0.09 -0.03 -0.04 2.03 2.02 1rlbB1 PRO 102 HD2 -0.00 -0.24 -0.57 -0.04 3.68 2.82 1rlbB1 PRO 102 HD3 -0.01 1.48 -1.23 -0.04 3.65 3.84 1rlbB1 ARG 103 H -0.01 0.36 0.43 -0.55 8.46 8.69 1rlbB1 ARG 103 HA 0.07 -0.06 0.02 -0.75 4.34 3.62 1rlbB1 ARG 103 HB2 0.04 -0.03 0.14 -0.04 1.90 2.01 1rlbB1 ARG 103 HB3 0.10 -0.05 0.11 -0.04 1.80 1.92 1rlbB1 ARG 103 HG2 -0.08 -0.07 0.01 -0.04 1.67 1.49 1rlbB1 ARG 103 HG3 -0.01 0.33 0.15 -0.04 1.67 2.10 1rlbB1 ARG 103 HD2 0.03 -0.04 0.07 -0.04 3.22 3.24 1rlbB1 ARG 103 HD3 0.05 -0.08 0.09 -0.04 3.22 3.24 1rlbB1 ARG 104 H -0.05 0.23 -0.14 -0.55 8.46 7.94 1rlbB1 ARG 104 HA 0.14 0.43 1.14 -0.75 4.34 5.29 1rlbB1 ARG 104 HB2 0.00 -0.06 0.08 -0.04 1.90 1.88 1rlbB1 ARG 104 HB3 -0.06 0.10 0.23 -0.04 1.80 2.03 1rlbB1 ARG 104 HG2 -0.00 -0.08 -0.31 -0.04 1.67 1.23 1rlbB1 ARG 104 HG3 0.02 0.19 0.05 -0.04 1.67 1.89 1rlbB1 ARG 104 HD2 -0.02 0.17 0.01 -0.04 3.22 3.34 1rlbB1 ARG 104 HD3 -0.03 -0.12 -0.07 -0.04 3.22 2.96 1rlbB1 TYR 105 H 0.26 0.72 0.45 -0.55 8.29 9.16 1rlbB1 TYR 105 HA -0.02 0.08 0.85 -0.75 4.56 4.71 1rlbB1 TYR 105 HB2 0.20 0.06 0.18 -0.04 3.06 3.46 1rlbB1 TYR 105 HB3 -0.09 -0.11 -0.05 -0.04 2.98 2.69 1rlbB1 TYR 105 HD2 -0.01 0.13 -0.24 -0.04 7.15 6.99 1rlbB1 TYR 105 HE2 0.00 -0.06 -0.17 -0.04 6.85 6.59 1rlbB1 THR 106 H -0.00 0.28 0.15 -0.55 8.28 8.16 1rlbB1 THR 106 HA 0.01 0.38 0.79 -0.75 4.39 4.82 1rlbB1 THR 106 HB -0.01 -0.01 0.14 -0.04 4.32 4.39 1rlbB1 THR 106 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.03 1rlbB1 ILE 107 H -0.02 0.77 0.37 -0.55 8.25 8.82 1rlbB1 ILE 107 HA -0.06 0.24 0.89 -0.75 4.18 4.49 1rlbB1 ILE 107 HB -0.04 -0.08 0.08 -0.04 1.89 1.80 1rlbB1 ILE 107 HG12 -0.15 -0.02 -0.17 -0.04 1.49 1.11 1rlbB1 ILE 107 HG13 -0.16 -0.05 -0.10 -0.04 1.21 0.86 1rlbB1 ILE 107 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.68 1rlbB1 ILE 107 HD13 -0.42 0.03 -0.18 -0.04 0.88 0.26 1rlbB1 ALA 108 H -0.02 0.61 0.30 -0.55 8.40 8.74 1rlbB1 ALA 108 HA -0.01 0.15 0.94 -0.75 4.34 4.67 1rlbB1 ALA 108 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 1rlbB1 ALA 109 H -0.01 0.43 0.25 -0.55 8.40 8.53 1rlbB1 ALA 109 HA 0.05 0.34 1.09 -0.75 4.34 5.06 1rlbB1 ALA 109 HB3 0.01 -0.03 0.08 -0.04 1.41 1.42 1rlbB1 LEU 110 H 0.11 0.38 0.31 -0.55 8.37 8.62 1rlbB1 LEU 110 HA 0.04 0.20 1.12 -0.75 4.35 4.95 1rlbB1 LEU 110 HB2 0.04 0.02 -0.14 -0.04 1.64 1.52 1rlbB1 LEU 110 HB3 0.06 -0.11 0.14 -0.04 1.64 1.69 1rlbB1 LEU 110 HG 0.07 0.01 -0.18 -0.04 1.64 1.50 1rlbB1 LEU 110 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1rlbB1 LEU 110 HD23 0.03 0.00 -0.10 -0.04 0.89 0.79 1rlbB1 LEU 111 H 0.07 0.68 0.42 -0.55 8.37 8.98 1rlbB1 LEU 111 HA 0.23 0.16 0.71 -0.75 4.35 4.69 1rlbB1 LEU 111 HB2 0.02 0.07 0.16 -0.04 1.64 1.84 1rlbB1 LEU 111 HB3 0.45 0.03 -0.11 -0.04 1.64 1.98 1rlbB1 LEU 111 HG -0.08 -0.09 -0.09 -0.04 1.64 1.34 1rlbB1 LEU 111 HD13 -0.59 0.00 -0.11 -0.04 0.93 0.20 1rlbB1 LEU 111 HD23 0.07 0.01 -0.04 -0.04 0.89 0.90 1rlbB1 SER 112 H 0.30 0.65 0.38 -0.55 8.46 9.24 1rlbB1 SER 112 HA 0.09 0.05 0.49 -0.75 4.49 4.36 1rlbB1 SER 112 HB2 0.09 0.04 -0.03 -0.04 3.95 4.01 1rlbB1 SER 112 HB3 0.00 -0.02 0.04 -0.04 3.93 3.92 1rlbB1 PRO 113 HA -0.72 0.00 0.49 -0.51 4.44 3.71 1rlbB1 PRO 113 HB2 0.00 -0.03 0.12 -0.04 2.28 2.33 1rlbB1 PRO 113 HB3 -0.06 0.12 -0.02 -0.04 2.02 2.01 1rlbB1 PRO 113 HG2 -0.43 0.09 0.03 -0.04 2.03 1.68 1rlbB1 PRO 113 HG3 -1.13 0.07 -0.01 -0.04 2.03 0.91 1rlbB1 PRO 113 HD2 -0.42 0.12 0.19 -0.04 3.68 3.53 1rlbB1 PRO 113 HD3 -1.83 0.12 0.05 -0.04 3.65 1.95 1rlbB1 TYR 114 H 0.18 0.11 -0.11 -0.55 8.29 7.92 1rlbB1 TYR 114 HA 0.00 0.17 0.83 -0.75 4.56 4.81 1rlbB1 TYR 114 HB2 -0.11 -0.00 0.07 -0.04 3.06 2.97 1rlbB1 TYR 114 HB3 -0.23 0.03 0.16 -0.04 2.98 2.90 1rlbB1 TYR 114 HD2 -0.23 -0.09 -0.05 -0.04 7.15 6.74 1rlbB1 TYR 114 HE2 0.05 0.03 -0.07 -0.04 6.85 6.82 1rlbB1 SER 115 H 0.15 0.33 -0.23 -0.55 8.46 8.16 1rlbB1 SER 115 HA 0.17 0.18 0.89 -0.75 4.49 4.97 1rlbB1 SER 115 HB2 0.05 -0.02 -0.23 -0.04 3.95 3.71 1rlbB1 SER 115 HB3 0.07 -0.04 -0.11 -0.04 3.93 3.81 1rlbB1 TYR 116 H -0.06 0.33 0.25 -0.55 8.29 8.27 1rlbB1 TYR 116 HA 0.03 0.43 0.60 -0.75 4.56 4.85 1rlbB1 TYR 116 HB2 0.01 -0.04 0.15 -0.04 3.06 3.14 1rlbB1 TYR 116 HB3 0.03 0.08 -0.06 -0.04 2.98 2.99 1rlbB1 TYR 116 HD2 -0.31 0.02 -0.19 -0.04 7.15 6.63 1rlbB1 TYR 116 HE2 -0.35 0.04 -0.04 -0.04 6.85 6.45 1rlbB1 SER 117 H 0.13 0.36 0.39 -0.55 8.46 8.79 1rlbB1 SER 117 HA -0.17 0.17 0.84 -0.75 4.49 4.58 1rlbB1 SER 117 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 1rlbB1 SER 117 HB3 -0.04 0.04 0.09 -0.04 3.93 3.97 1rlbB1 THR 118 H -0.03 0.32 0.22 -0.55 8.28 8.25 1rlbB1 THR 118 HA 0.04 0.36 0.98 -0.75 4.39 5.00 1rlbB1 THR 118 HB 0.16 -0.02 -0.26 -0.04 4.32 4.16 1rlbB1 THR 118 HG23 0.06 0.01 0.00 -0.04 1.22 1.25 1rlbB1 THR 119 H 0.00 0.70 0.39 -0.55 8.28 8.82 1rlbB1 THR 119 HA -0.01 0.11 0.94 -0.75 4.39 4.67 1rlbB1 THR 119 HB -0.01 -0.06 -0.04 -0.04 4.32 4.18 1rlbB1 THR 119 HG23 -0.01 0.04 -0.23 -0.04 1.22 0.98 1rlbB1 ALA 120 H -0.02 0.15 0.23 -0.55 8.40 8.22 1rlbB1 ALA 120 HA -0.05 0.26 0.81 -0.75 4.34 4.60 1rlbB1 ALA 120 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.40 1rlbB1 VAL 121 H -0.04 0.44 0.15 -0.55 8.24 8.23 1rlbB1 VAL 121 HA -0.05 0.10 0.56 -0.75 4.13 3.99 1rlbB1 VAL 121 HB -0.03 -0.01 0.16 -0.04 2.12 2.20 1rlbB1 VAL 121 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.83 1rlbB1 VAL 121 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.63 1rlbB1 VAL 122 H -0.09 0.14 -0.02 -0.55 8.24 7.71 1rlbB1 VAL 122 HA -0.37 0.34 0.84 -0.75 4.13 4.19 1rlbB1 VAL 122 HB -0.13 -0.05 0.20 -0.04 2.12 2.09 1rlbB1 VAL 122 HG13 -0.45 0.01 -0.09 -0.04 0.97 0.40 1rlbB1 VAL 122 HG23 -0.10 -0.02 0.01 -0.04 0.95 0.79 1rlbB1 THR 123 H -0.20 0.66 0.25 -0.55 8.28 8.45 1rlbB1 THR 123 HA -0.09 0.09 1.05 -0.75 4.39 4.69 1rlbB1 THR 123 HB -0.05 0.12 -0.08 -0.04 4.32 4.27 1rlbB1 THR 123 HG23 -0.05 -0.03 -0.18 -0.04 1.22 0.92 1rlbB1 ASN 124 H -0.07 0.13 0.12 -0.55 8.53 8.17 1rlbB1 ASN 124 HA -0.06 0.00 0.49 -0.75 4.76 4.43 1rlbB1 ASN 124 HB2 -0.05 0.05 0.08 -0.04 2.88 2.92 1rlbB1 ASN 124 HB3 -0.04 0.04 0.08 -0.04 2.79 2.83 1rlbB1 ASN 124 HD21 -0.02 -0.24 -0.05 -0.04 7.03 6.68 1rlbB1 ASN 124 HD22 -0.03 0.11 -0.02 -0.04 7.74 7.76 1rlbB1 PRO 125 HA -0.01 0.21 0.40 -0.51 4.44 4.53 1rlbB1 PRO 125 HB2 -0.00 -0.20 0.17 -0.04 2.28 2.21 1rlbB1 PRO 125 HB3 0.01 0.11 0.09 -0.04 2.02 2.19 1rlbB1 PRO 125 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 1rlbB1 PRO 125 HG3 0.00 0.06 0.17 -0.04 2.03 2.21 1rlbB1 PRO 125 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 1rlbB1 PRO 125 HD3 -0.04 0.15 0.19 -0.04 3.65 3.91 1rlbB1 LYS 126 H -0.01 0.10 -0.04 -0.55 8.42 7.92 1rlbB1 LYS 126 HA -0.01 0.19 0.50 -0.75 4.32 4.25 1rlbB1 LYS 126 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.89 1rlbB1 LYS 126 HB3 -0.00 0.02 0.13 -0.04 1.79 1.89 1rlbB1 LYS 126 HG2 -0.00 0.11 -0.03 -0.04 1.46 1.49 1rlbB1 LYS 126 HG3 -0.00 -0.05 -0.52 -0.04 1.46 0.84 1rlbB1 LYS 126 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1rlbB1 LYS 126 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 1rlbB1 LYS 126 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1rlbB1 LYS 126 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1rlbB1 GLU 127 H -0.01 0.22 -0.37 -0.55 8.60 7.90 1rlbB1 GLU 127 HA -0.01 0.09 0.07 -0.75 4.29 3.68 1rlbB1 GLU 127 HB2 -0.01 0.32 0.50 -0.04 2.09 2.86 1rlbB1 GLU 127 HB3 -0.01 0.01 0.09 -0.04 1.99 2.05 1rlbB1 GLU 127 HG2 -0.01 0.05 -0.12 -0.04 2.34 2.22 1rlbB1 GLU 127 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29