============================================================================= 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 0.900 129.668 7.066 3.992 -99.200 -91.000 PHE 26 1.000 123.887 9.088 6.827 -99.200 -91.000 TRP 34 1.040 119.674 12.153 10.097 -99.200 -91.000 TRP6 34 1.020 120.265 13.864 8.604 -99.200 -91.000 PHE 37 1.000 121.624 13.563 -1.714 -99.200 -91.000 HIS 49 0.900 134.431 19.054 -7.272 -99.200 -91.000 PHE 57 1.000 121.868 19.847 -2.667 -99.200 -91.000 TYR 62 0.840 120.138 17.405 0.927 -99.200 -91.000 TYR 71 0.840 143.613 12.776 6.889 -99.200 -91.000 TRP 72 1.040 142.678 13.014 12.501 -99.200 -91.000 TRP6 72 1.020 144.615 14.205 11.871 -99.200 -91.000 PHE 80 1.000 137.521 14.754 22.417 -99.200 -91.000 HIS 81 0.900 136.447 16.121 17.754 -99.200 -91.000 HIS 83 0.900 130.851 10.344 13.052 -99.200 -91.000 PHE 88 1.000 124.446 21.063 3.682 -99.200 -91.000 TYR 98 0.840 123.608 24.713 0.164 -99.200 -91.000 TYR 107 0.840 143.012 15.133 21.410 -99.200 -91.000 TYR 109 0.840 134.836 18.963 13.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rlbD1 SER 8 HA 0.03 -0.09 0.24 -0.75 4.49 3.91 1rlbD1 SER 8 HB2 0.02 -0.01 0.10 -0.04 3.95 4.01 1rlbD1 SER 8 HB3 0.02 0.01 0.02 -0.04 3.93 3.93 1rlbD1 LYS 9 H 0.03 0.16 0.13 -0.55 8.42 8.19 1rlbD1 LYS 9 HA 0.03 0.16 0.61 -0.75 4.32 4.36 1rlbD1 LYS 9 HB2 0.04 -0.05 -0.10 -0.04 1.87 1.72 1rlbD1 LYS 9 HB3 0.05 -0.18 0.04 -0.04 1.79 1.66 1rlbD1 LYS 9 HG2 0.04 -0.10 -0.06 -0.04 1.46 1.30 1rlbD1 LYS 9 HG3 0.03 0.23 -0.06 -0.04 1.46 1.61 1rlbD1 LYS 9 HD2 0.03 0.11 -0.45 -0.04 1.69 1.34 1rlbD1 LYS 9 HD3 0.03 -0.12 -0.12 -0.04 1.68 1.43 1rlbD1 LYS 9 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 1rlbD1 LYS 9 HE3 0.03 -0.10 -0.04 -0.04 2.99 2.84 1rlbD1 CYS 10 H 0.04 0.17 -0.38 -0.55 8.50 7.79 1rlbD1 CYS 10 HA -0.00 -0.05 0.32 -0.75 4.58 4.10 1rlbD1 CYS 10 HB2 -0.06 0.05 -0.01 -0.04 2.97 2.91 1rlbD1 CYS 10 HB3 -0.12 0.11 0.14 -0.04 2.97 3.06 1rlbD1 PRO 11 HA 0.21 0.10 0.67 -0.51 4.44 4.90 1rlbD1 PRO 11 HB2 0.67 0.02 -0.09 -0.04 2.28 2.85 1rlbD1 PRO 11 HB3 0.39 0.05 0.02 -0.04 2.02 2.44 1rlbD1 PRO 11 HG2 0.15 0.10 -0.16 -0.04 2.03 2.08 1rlbD1 PRO 11 HG3 0.20 -0.08 -0.14 -0.04 2.03 1.96 1rlbD1 PRO 11 HD2 0.08 0.13 0.13 -0.04 3.68 3.98 1rlbD1 PRO 11 HD3 0.11 0.08 -0.09 -0.04 3.65 3.71 1rlbD1 LEU 12 H 0.16 -0.00 -0.04 -0.55 8.37 7.94 1rlbD1 LEU 12 HA 0.34 0.19 0.74 -0.75 4.35 4.86 1rlbD1 LEU 12 HB2 -0.05 0.02 -0.06 -0.04 1.64 1.51 1rlbD1 LEU 12 HB3 0.08 -0.11 -0.22 -0.04 1.64 1.34 1rlbD1 LEU 12 HG 0.16 -0.06 -0.14 -0.04 1.64 1.56 1rlbD1 LEU 12 HD13 0.29 -0.05 -0.03 -0.04 0.93 1.10 1rlbD1 LEU 12 HD23 0.15 0.02 -0.09 -0.04 0.89 0.92 1rlbD1 MET 13 H 0.10 0.11 -0.03 -0.55 8.47 8.10 1rlbD1 MET 13 HA -0.05 0.00 0.47 -0.75 4.52 4.19 1rlbD1 MET 13 HB2 -0.03 0.21 -0.71 -0.04 2.15 1.58 1rlbD1 MET 13 HB3 -0.02 -0.05 0.05 -0.04 2.03 1.98 1rlbD1 MET 13 HG2 -0.56 -0.11 0.25 -0.04 2.63 2.17 1rlbD1 MET 13 HG3 -0.36 0.02 0.03 -0.04 2.56 2.20 1rlbD1 MET 13 HE3 0.06 -0.00 -0.09 -0.04 2.10 2.03 1rlbD1 VAL 14 H 0.08 0.44 0.23 -0.55 8.24 8.43 1rlbD1 VAL 14 HA 0.04 0.38 1.19 -0.75 4.13 4.98 1rlbD1 VAL 14 HB 0.05 -0.12 0.06 -0.04 2.12 2.07 1rlbD1 VAL 14 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 1rlbD1 VAL 14 HG23 0.06 -0.03 -0.19 -0.04 0.95 0.75 1rlbD1 LYS 15 H 0.03 0.71 0.47 -0.55 8.42 9.08 1rlbD1 LYS 15 HA 0.03 0.38 1.03 -0.75 4.32 5.01 1rlbD1 LYS 15 HB2 0.04 -0.01 -0.10 -0.04 1.87 1.76 1rlbD1 LYS 15 HB3 0.02 -0.10 0.16 -0.04 1.79 1.83 1rlbD1 LYS 15 HG2 0.02 -0.06 -0.08 -0.04 1.46 1.30 1rlbD1 LYS 15 HG3 0.02 0.14 0.12 -0.04 1.46 1.70 1rlbD1 LYS 15 HD2 0.04 -0.01 -0.09 -0.04 1.69 1.59 1rlbD1 LYS 15 HD3 0.04 -0.04 -0.09 -0.04 1.68 1.55 1rlbD1 LYS 15 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 1rlbD1 LYS 15 HE3 0.01 0.14 -0.01 -0.04 2.99 3.10 1rlbD1 VAL 16 H -0.01 0.52 0.35 -0.55 8.24 8.55 1rlbD1 VAL 16 HA -0.02 0.15 1.07 -0.75 4.13 4.58 1rlbD1 VAL 16 HB -0.12 0.03 0.04 -0.04 2.12 2.03 1rlbD1 VAL 16 HG13 -0.13 -0.02 -0.06 -0.04 0.97 0.72 1rlbD1 VAL 16 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.63 1rlbD1 LEU 17 H -0.02 0.25 0.15 -0.55 8.37 8.20 1rlbD1 LEU 17 HA -0.02 0.05 0.97 -0.75 4.35 4.60 1rlbD1 LEU 17 HB2 0.03 0.07 0.12 -0.04 1.64 1.82 1rlbD1 LEU 17 HB3 0.04 0.05 -0.14 -0.04 1.64 1.55 1rlbD1 LEU 17 HG 0.01 -0.01 -0.71 -0.04 1.64 0.88 1rlbD1 LEU 17 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1rlbD1 LEU 17 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 1rlbD1 ASP 18 H 0.03 0.79 0.22 -0.55 8.40 8.90 1rlbD1 ASP 18 HA 0.16 0.12 0.81 -0.75 4.63 4.96 1rlbD1 ASP 18 HB2 0.14 0.07 -0.03 -0.04 2.71 2.86 1rlbD1 ASP 18 HB3 0.13 -0.04 0.10 -0.04 2.70 2.85 1rlbD1 ALA 19 H 0.25 0.87 0.44 -0.55 8.40 9.41 1rlbD1 ALA 19 HA 0.10 0.14 0.57 -0.75 4.34 4.39 1rlbD1 ALA 19 HB3 0.13 -0.01 -0.01 -0.04 1.41 1.47 1rlbD1 VAL 20 H 0.32 0.08 0.07 -0.55 8.24 8.16 1rlbD1 VAL 20 HA 0.12 0.15 0.51 -0.75 4.13 4.15 1rlbD1 VAL 20 HB 0.40 -0.04 0.12 -0.04 2.12 2.56 1rlbD1 VAL 20 HG13 0.13 0.02 -0.11 -0.04 0.97 0.98 1rlbD1 VAL 20 HG23 0.08 -0.01 0.10 -0.04 0.95 1.07 1rlbD1 ARG 21 H 0.19 0.01 -0.21 -0.55 8.46 7.90 1rlbD1 ARG 21 HA 0.08 0.25 0.74 -0.75 4.34 4.66 1rlbD1 ARG 21 HB2 0.11 -0.01 0.02 -0.04 1.90 1.98 1rlbD1 ARG 21 HB3 0.07 0.05 0.13 -0.04 1.80 2.01 1rlbD1 ARG 21 HG2 0.11 0.07 -0.13 -0.04 1.67 1.67 1rlbD1 ARG 21 HG3 0.19 -0.15 -0.10 -0.04 1.67 1.57 1rlbD1 ARG 21 HD2 0.04 0.03 0.00 -0.04 3.22 3.25 1rlbD1 ARG 21 HD3 0.07 0.03 -0.02 -0.04 3.22 3.26 1rlbD1 GLY 22 H 0.09 0.14 -0.62 -0.55 8.43 7.49 1rlbD1 GLY 22 HA2 0.06 0.06 0.25 -0.51 4.01 3.87 1rlbD1 GLY 22 HA3 0.05 -0.01 0.28 -0.51 4.01 3.82 1rlbD1 SER 23 H 0.08 0.24 -0.09 -0.55 8.46 8.14 1rlbD1 SER 23 HA 0.04 0.14 0.79 -0.75 4.49 4.70 1rlbD1 SER 23 HB2 0.04 0.16 -0.18 -0.04 3.95 3.93 1rlbD1 SER 23 HB3 0.06 -0.12 -0.07 -0.04 3.93 3.76 1rlbD1 PRO 24 HA 0.00 0.07 0.66 -0.51 4.44 4.66 1rlbD1 PRO 24 HB2 0.01 -0.02 -0.27 -0.04 2.28 1.95 1rlbD1 PRO 24 HB3 0.00 0.16 -0.04 -0.04 2.02 2.10 1rlbD1 PRO 24 HG2 0.01 0.15 0.07 -0.04 2.03 2.22 1rlbD1 PRO 24 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1rlbD1 PRO 24 HD2 0.02 0.12 0.25 -0.04 3.68 4.03 1rlbD1 PRO 24 HD3 0.02 0.15 0.19 -0.04 3.65 3.97 1rlbD1 ALA 25 H -0.07 0.37 -0.09 -0.55 8.40 8.06 1rlbD1 ALA 25 HA -0.03 0.15 0.55 -0.75 4.34 4.26 1rlbD1 ALA 25 HB3 -0.56 -0.03 -0.13 -0.04 1.41 0.65 1rlbD1 ILE 26 H 0.15 0.31 0.02 -0.55 8.25 8.18 1rlbD1 ILE 26 HA 0.02 0.13 0.41 -0.75 4.18 3.99 1rlbD1 ILE 26 HB 0.05 -0.01 0.06 -0.04 1.89 1.95 1rlbD1 ILE 26 HG12 0.01 0.07 -0.06 -0.04 1.49 1.47 1rlbD1 ILE 26 HG13 0.04 0.12 -0.13 -0.04 1.21 1.20 1rlbD1 ILE 26 HG23 0.01 0.03 -0.12 -0.04 0.93 0.81 1rlbD1 ILE 26 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 1rlbD1 ASN 27 H 0.01 0.76 0.28 -0.55 8.53 9.04 1rlbD1 ASN 27 HA 0.01 0.00 0.25 -0.75 4.76 4.27 1rlbD1 ASN 27 HB2 0.02 -0.01 -0.43 -0.04 2.88 2.41 1rlbD1 ASN 27 HB3 0.02 0.05 0.17 -0.04 2.79 3.00 1rlbD1 ASN 27 HD21 -0.00 -0.03 -0.06 -0.04 7.03 6.90 1rlbD1 ASN 27 HD22 0.00 0.09 -0.08 -0.04 7.74 7.71 1rlbD1 VAL 28 H -0.02 0.14 -0.06 -0.55 8.24 7.75 1rlbD1 VAL 28 HA 0.02 0.19 0.67 -0.75 4.13 4.26 1rlbD1 VAL 28 HB -0.07 -0.09 -0.06 -0.04 2.12 1.85 1rlbD1 VAL 28 HG13 -0.09 0.01 -0.18 -0.04 0.97 0.67 1rlbD1 VAL 28 HG23 -0.26 0.09 -0.19 -0.04 0.95 0.55 1rlbD1 ALA 29 H 0.02 0.20 0.19 -0.55 8.40 8.26 1rlbD1 ALA 29 HA 0.02 0.21 0.70 -0.75 4.34 4.52 1rlbD1 ALA 29 HB3 0.08 0.01 0.14 -0.04 1.41 1.60 1rlbD1 VAL 30 H -0.01 0.81 0.46 -0.55 8.24 8.95 1rlbD1 VAL 30 HA 0.02 0.18 0.88 -0.75 4.13 4.45 1rlbD1 VAL 30 HB -0.01 0.01 0.08 -0.04 2.12 2.16 1rlbD1 VAL 30 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.75 1rlbD1 VAL 30 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.78 1rlbD1 HIS 31 H 0.04 0.48 0.26 -0.55 8.41 8.65 1rlbD1 HIS 31 HA 0.05 0.19 1.03 -0.75 4.63 5.14 1rlbD1 HIS 31 HB2 -0.12 0.08 0.08 -0.04 3.26 3.27 1rlbD1 HIS 31 HB3 -0.06 -0.03 0.01 -0.04 3.20 3.07 1rlbD1 HIS 31 HD2 0.21 0.02 -0.09 -0.04 6.97 7.06 1rlbD1 HIS 31 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.62 1rlbD1 VAL 32 H 0.11 0.98 0.45 -0.55 8.24 9.23 1rlbD1 VAL 32 HA 0.12 0.22 1.09 -0.75 4.13 4.81 1rlbD1 VAL 32 HB 0.37 -0.18 0.24 -0.04 2.12 2.52 1rlbD1 VAL 32 HG13 0.21 0.02 0.03 -0.04 0.97 1.19 1rlbD1 VAL 32 HG23 0.15 -0.01 -0.06 -0.04 0.95 0.99 1rlbD1 PHE 33 H 0.17 0.58 0.40 -0.55 8.34 8.94 1rlbD1 PHE 33 HA 0.15 -0.02 0.99 -0.75 4.62 4.99 1rlbD1 PHE 33 HB2 -0.13 -0.07 -0.07 -0.04 3.15 2.84 1rlbD1 PHE 33 HB3 0.53 0.00 -0.21 -0.04 3.06 3.34 1rlbD1 PHE 33 HD2 -0.03 -0.01 -0.46 -0.04 7.28 6.74 1rlbD1 PHE 33 HE2 -0.03 -0.01 -0.12 -0.04 7.38 7.18 1rlbD1 PHE 33 HZ -0.11 -0.01 -0.08 -0.04 7.32 7.08 1rlbD1 ARG 34 H 0.27 0.68 0.04 -0.55 8.46 8.89 1rlbD1 ARG 34 HA -0.31 0.10 0.83 -0.75 4.34 4.21 1rlbD1 ARG 34 HB2 -0.35 -0.07 -0.12 -0.04 1.90 1.32 1rlbD1 ARG 34 HB3 -0.10 0.04 0.07 -0.04 1.80 1.77 1rlbD1 ARG 34 HG2 -0.86 0.04 -0.01 -0.04 1.67 0.80 1rlbD1 ARG 34 HG3 -0.80 -0.06 -0.02 -0.04 1.67 0.75 1rlbD1 ARG 34 HD2 -0.11 -0.08 -0.07 -0.04 3.22 2.92 1rlbD1 ARG 34 HD3 -0.21 0.14 -0.42 -0.04 3.22 2.68 1rlbD1 LYS 35 H -0.69 0.37 0.15 -0.55 8.42 7.70 1rlbD1 LYS 35 HA -0.67 -0.06 0.62 -0.75 4.32 3.46 1rlbD1 LYS 35 HB2 -2.92 -0.07 0.03 -0.04 1.87 -1.12 1rlbD1 LYS 35 HB3 -0.90 0.09 0.12 -0.04 1.79 1.06 1rlbD1 LYS 35 HG2 -0.51 0.19 -0.10 -0.04 1.46 1.00 1rlbD1 LYS 35 HG3 -0.95 -0.09 -0.35 -0.04 1.46 0.02 1rlbD1 LYS 35 HD2 -0.44 0.02 -0.04 -0.04 1.69 1.18 1rlbD1 LYS 35 HD3 -0.32 -0.05 -0.04 -0.04 1.68 1.24 1rlbD1 LYS 35 HE2 -0.53 -0.01 -0.06 -0.04 2.99 2.35 1rlbD1 LYS 35 HE3 -0.18 -0.00 -0.03 -0.04 2.99 2.74 1rlbD1 ALA 36 H -0.28 0.32 0.23 -0.55 8.40 8.12 1rlbD1 ALA 36 HA -0.16 0.28 0.89 -0.75 4.34 4.60 1rlbD1 ALA 36 HB3 -0.10 -0.01 0.16 -0.04 1.41 1.42 1rlbD1 ALA 37 H -0.08 0.15 0.15 -0.55 8.40 8.08 1rlbD1 ALA 37 HA -0.07 0.10 0.31 -0.75 4.34 3.92 1rlbD1 ALA 37 HB3 -0.05 0.00 0.12 -0.04 1.41 1.44 1rlbD1 ASP 38 H -0.08 0.05 -0.10 -0.55 8.40 7.73 1rlbD1 ASP 38 HA -0.06 0.31 0.96 -0.75 4.63 5.09 1rlbD1 ASP 38 HB2 -0.03 0.05 0.18 -0.04 2.71 2.86 1rlbD1 ASP 38 HB3 -0.04 0.03 -0.04 -0.04 2.70 2.62 1rlbD1 ASP 39 H -0.14 0.41 -0.24 -0.55 8.40 7.88 1rlbD1 ASP 39 HA -0.23 0.06 0.20 -0.75 4.63 3.90 1rlbD1 ASP 39 HB2 -0.04 0.20 -0.12 -0.04 2.71 2.71 1rlbD1 ASP 39 HB3 -0.04 -0.03 0.16 -0.04 2.70 2.76 1rlbD1 THR 40 H -0.12 -0.06 -0.58 -0.55 8.28 6.97 1rlbD1 THR 40 HA 0.02 0.15 0.68 -0.75 4.39 4.49 1rlbD1 THR 40 HB -0.06 -0.16 -0.00 -0.04 4.32 4.05 1rlbD1 THR 40 HG23 -0.03 0.00 -0.18 -0.04 1.22 0.98 1rlbD1 TRP 41 H 0.26 0.23 0.01 -0.55 7.97 7.93 1rlbD1 TRP 41 HA -0.00 0.02 0.45 -0.75 4.62 4.33 1rlbD1 TRP 41 HB2 0.12 0.01 0.12 -0.04 3.23 3.44 1rlbD1 TRP 41 HB3 0.32 -0.00 -0.07 -0.04 3.23 3.43 1rlbD1 TRP 41 HD1 0.07 0.06 -0.02 -0.04 7.22 7.29 1rlbD1 TRP 41 HE1 0.04 0.01 -0.07 -0.04 10.20 10.14 1rlbD1 TRP 41 HE3 0.18 -0.01 -0.42 -0.04 7.59 7.31 1rlbD1 TRP 41 HZ2 0.01 -0.01 -0.12 -0.04 7.44 7.29 1rlbD1 TRP 41 HZ3 -0.06 0.04 -0.43 -0.04 7.13 6.64 1rlbD1 TRP 41 HH2 -0.04 0.13 -0.53 -0.04 7.19 6.71 1rlbD1 GLU 42 H -0.05 0.34 0.24 -0.55 8.60 8.58 1rlbD1 GLU 42 HA -0.09 0.07 0.40 -0.75 4.29 3.91 1rlbD1 GLU 42 HB2 -0.06 -0.12 0.08 -0.04 2.09 1.95 1rlbD1 GLU 42 HB3 -0.06 0.15 0.17 -0.04 1.99 2.21 1rlbD1 GLU 42 HG2 -0.05 0.27 -0.30 -0.04 2.34 2.22 1rlbD1 GLU 42 HG3 -0.06 -0.05 0.04 -0.04 2.34 2.23 1rlbD1 PRO 43 HA -0.24 -0.13 0.71 -0.51 4.44 4.28 1rlbD1 PRO 43 HB2 -0.10 0.05 -0.02 -0.04 2.28 2.16 1rlbD1 PRO 43 HB3 -0.19 0.01 0.04 -0.04 2.02 1.84 1rlbD1 PRO 43 HG2 -0.14 0.01 0.08 -0.04 2.03 1.93 1rlbD1 PRO 43 HG3 -0.35 0.03 0.06 -0.04 2.03 1.73 1rlbD1 PRO 43 HD2 -0.15 0.04 0.23 -0.04 3.68 3.76 1rlbD1 PRO 43 HD3 -0.33 0.32 0.26 -0.04 3.65 3.86 1rlbD1 PHE 44 H 0.18 0.19 0.32 -0.55 8.34 8.49 1rlbD1 PHE 44 HA -0.06 0.11 0.61 -0.75 4.62 4.53 1rlbD1 PHE 44 HB2 -0.10 -0.04 -0.28 -0.04 3.15 2.68 1rlbD1 PHE 44 HB3 0.01 -0.00 -0.29 -0.04 3.06 2.73 1rlbD1 PHE 44 HD2 -0.07 -0.03 -0.06 -0.04 7.28 7.08 1rlbD1 PHE 44 HE2 -0.07 0.07 -0.07 -0.04 7.38 7.26 1rlbD1 PHE 44 HZ -0.14 -0.08 -0.19 -0.04 7.32 6.87 1rlbD1 ALA 45 H 0.25 0.54 0.31 -0.55 8.40 8.96 1rlbD1 ALA 45 HA -0.11 0.16 0.84 -0.75 4.34 4.47 1rlbD1 ALA 45 HB3 -0.15 -0.01 0.01 -0.04 1.41 1.22 1rlbD1 SER 46 H -0.10 0.28 0.25 -0.55 8.46 8.34 1rlbD1 SER 46 HA -0.18 0.13 0.98 -0.75 4.49 4.67 1rlbD1 SER 46 HB2 -0.25 -0.05 -0.03 -0.04 3.95 3.58 1rlbD1 SER 46 HB3 -0.26 -0.01 -0.07 -0.04 3.93 3.55 1rlbD1 GLY 47 H -0.13 0.65 0.36 -0.55 8.43 8.77 1rlbD1 GLY 47 HA2 -0.05 0.06 0.49 -0.51 4.01 4.01 1rlbD1 GLY 47 HA3 -0.03 0.03 0.37 -0.51 4.01 3.87 1rlbD1 LYS 48 H -0.02 0.19 0.18 -0.55 8.42 8.23 1rlbD1 LYS 48 HA -0.01 0.47 0.83 -0.75 4.32 4.86 1rlbD1 LYS 48 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.84 1rlbD1 LYS 48 HB3 0.00 0.01 -0.12 -0.04 1.79 1.64 1rlbD1 LYS 48 HG2 0.00 0.05 -0.17 -0.04 1.46 1.30 1rlbD1 LYS 48 HG3 -0.01 -0.08 -0.10 -0.04 1.46 1.23 1rlbD1 LYS 48 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1rlbD1 LYS 48 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 1rlbD1 LYS 48 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1rlbD1 LYS 48 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1rlbD1 THR 49 H -0.01 0.33 0.18 -0.55 8.28 8.23 1rlbD1 THR 49 HA 0.00 0.02 0.11 -0.75 4.39 3.76 1rlbD1 THR 49 HB -0.02 0.02 -0.18 -0.04 4.32 4.11 1rlbD1 THR 49 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 1rlbD1 SER 50 H -0.01 0.28 0.06 -0.55 8.46 8.24 1rlbD1 SER 50 HA -0.01 0.17 0.30 -0.75 4.49 4.19 1rlbD1 SER 50 HB2 -0.03 -0.12 0.29 -0.04 3.95 4.04 1rlbD1 SER 50 HB3 -0.04 0.22 0.25 -0.04 3.93 4.32 1rlbD1 GLU 51 H -0.02 0.19 0.21 -0.55 8.60 8.43 1rlbD1 GLU 51 HA -0.00 0.15 0.47 -0.75 4.29 4.15 1rlbD1 GLU 51 HB2 -0.02 -0.05 0.14 -0.04 2.09 2.12 1rlbD1 GLU 51 HB3 -0.01 0.08 0.00 -0.04 1.99 2.02 1rlbD1 GLU 51 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.35 1rlbD1 GLU 51 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1rlbD1 SER 52 H -0.03 -0.03 -0.13 -0.55 8.46 7.73 1rlbD1 SER 52 HA -0.01 0.22 0.59 -0.75 4.49 4.54 1rlbD1 SER 52 HB2 -0.03 0.06 0.01 -0.04 3.95 3.96 1rlbD1 SER 52 HB3 -0.02 0.05 0.06 -0.04 3.93 3.98 1rlbD1 GLY 53 H -0.02 0.06 -0.62 -0.55 8.43 7.30 1rlbD1 GLY 53 HA2 -0.01 0.13 0.03 -0.51 4.01 3.64 1rlbD1 GLY 53 HA3 -0.01 0.18 0.55 -0.51 4.01 4.22 1rlbD1 GLU 54 H -0.02 -0.06 0.00 -0.55 8.60 7.97 1rlbD1 GLU 54 HA 0.05 0.44 1.44 -0.75 4.29 5.46 1rlbD1 GLU 54 HB2 -0.11 -0.14 0.01 -0.04 2.09 1.80 1rlbD1 GLU 54 HB3 0.10 0.10 -0.16 -0.04 1.99 1.99 1rlbD1 GLU 54 HG2 0.18 0.05 -0.09 -0.04 2.34 2.44 1rlbD1 GLU 54 HG3 0.05 0.10 -0.22 -0.04 2.34 2.23 1rlbD1 LEU 55 H 0.08 0.39 0.21 -0.55 8.37 8.50 1rlbD1 LEU 55 HA 0.06 0.12 0.63 -0.75 4.35 4.41 1rlbD1 LEU 55 HB2 0.04 -0.01 -0.01 -0.04 1.64 1.61 1rlbD1 LEU 55 HB3 0.06 -0.07 -0.02 -0.04 1.64 1.57 1rlbD1 LEU 55 HG 0.01 -0.01 -0.35 -0.04 1.64 1.25 1rlbD1 LEU 55 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 1rlbD1 LEU 55 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 1rlbD1 HIS 56 H 0.12 0.27 0.18 -0.55 8.41 8.44 1rlbD1 HIS 56 HA 0.03 0.16 0.84 -0.75 4.63 4.90 1rlbD1 HIS 56 HB2 0.01 -0.00 -0.08 -0.04 3.26 3.15 1rlbD1 HIS 56 HB3 0.02 0.04 0.01 -0.04 3.20 3.22 1rlbD1 HIS 56 HD2 0.02 0.36 -0.31 -0.04 6.97 7.00 1rlbD1 HIS 56 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 1rlbD1 GLY 57 H -0.03 0.23 0.19 -0.55 8.43 8.27 1rlbD1 GLY 57 HA2 0.02 0.08 0.38 -0.51 4.01 3.97 1rlbD1 GLY 57 HA3 0.04 0.07 0.34 -0.51 4.01 3.96 1rlbD1 LEU 58 H 0.02 0.03 -0.50 -0.55 8.37 7.38 1rlbD1 LEU 58 HA -0.02 0.12 0.18 -0.75 4.35 3.88 1rlbD1 LEU 58 HB2 0.05 -0.06 -0.16 -0.04 1.64 1.43 1rlbD1 LEU 58 HB3 0.08 0.00 -0.05 -0.04 1.64 1.62 1rlbD1 LEU 58 HG 0.03 0.06 -0.23 -0.04 1.64 1.45 1rlbD1 LEU 58 HD13 0.07 -0.02 -0.23 -0.04 0.93 0.71 1rlbD1 LEU 58 HD23 0.00 0.00 -0.26 -0.04 0.89 0.59 1rlbD1 THR 59 H -0.00 0.17 -0.73 -0.55 8.28 7.16 1rlbD1 THR 59 HA -0.09 0.10 0.35 -0.75 4.39 4.00 1rlbD1 THR 59 HB 0.09 0.22 -0.19 -0.04 4.32 4.40 1rlbD1 THR 59 HG23 -0.23 -0.05 -0.34 -0.04 1.22 0.56 1rlbD1 THR 60 H 0.04 0.18 0.14 -0.55 8.28 8.09 1rlbD1 THR 60 HA 0.07 0.23 0.89 -0.75 4.39 4.83 1rlbD1 THR 60 HB 0.05 -0.05 0.15 -0.04 4.32 4.43 1rlbD1 THR 60 HG23 0.01 0.04 -0.07 -0.04 1.22 1.17 1rlbD1 GLU 61 H 0.10 0.21 0.17 -0.55 8.60 8.53 1rlbD1 GLU 61 HA 0.22 0.15 0.47 -0.75 4.29 4.38 1rlbD1 GLU 61 HB2 0.08 -0.05 0.17 -0.04 2.09 2.25 1rlbD1 GLU 61 HB3 0.09 0.12 0.06 -0.04 1.99 2.21 1rlbD1 GLU 61 HG2 0.12 0.00 0.08 -0.04 2.34 2.50 1rlbD1 GLU 61 HG3 0.08 -0.02 0.11 -0.04 2.34 2.47 1rlbD1 GLU 62 H 0.08 0.05 -0.08 -0.55 8.60 8.11 1rlbD1 GLU 62 HA 0.09 0.22 0.43 -0.75 4.29 4.27 1rlbD1 GLU 62 HB2 0.05 -0.02 0.07 -0.04 2.09 2.15 1rlbD1 GLU 62 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 1rlbD1 GLU 62 HG2 0.04 -0.02 0.04 -0.04 2.34 2.35 1rlbD1 GLU 62 HG3 0.05 0.04 0.16 -0.04 2.34 2.56 1rlbD1 GLN 63 H 0.15 0.10 -0.94 -0.55 8.47 7.24 1rlbD1 GLN 63 HA 0.14 0.17 0.75 -0.75 4.36 4.67 1rlbD1 GLN 63 HB2 0.07 -0.24 0.06 -0.04 2.15 2.00 1rlbD1 GLN 63 HB3 0.13 0.03 0.00 -0.04 2.02 2.14 1rlbD1 GLN 63 HG2 -0.06 0.04 0.04 -0.04 2.40 2.38 1rlbD1 GLN 63 HG3 0.05 0.09 0.06 -0.04 2.39 2.54 1rlbD1 GLN 63 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1rlbD1 GLN 63 HE22 -0.06 0.00 -0.00 -0.04 7.69 7.59 1rlbD1 PHE 64 H 0.30 0.24 -0.01 -0.55 8.34 8.32 1rlbD1 PHE 64 HA 0.18 -0.03 0.59 -0.75 4.62 4.61 1rlbD1 PHE 64 HB2 0.09 0.00 0.18 -0.04 3.15 3.38 1rlbD1 PHE 64 HB3 0.02 0.07 0.14 -0.04 3.06 3.25 1rlbD1 PHE 64 HD2 -0.20 -0.10 -0.05 -0.04 7.28 6.89 1rlbD1 PHE 64 HE2 -1.03 -0.02 -0.29 -0.04 7.38 5.99 1rlbD1 PHE 64 HZ -0.29 -0.09 -0.08 -0.04 7.32 6.82 1rlbD1 VAL 65 H 0.42 0.07 0.07 -0.55 8.24 8.25 1rlbD1 VAL 65 HA 0.13 0.20 0.52 -0.75 4.13 4.22 1rlbD1 VAL 65 HB 0.09 -0.02 -0.05 -0.04 2.12 2.11 1rlbD1 VAL 65 HG13 0.15 0.07 -0.09 -0.04 0.97 1.05 1rlbD1 VAL 65 HG23 0.18 -0.04 0.06 -0.04 0.95 1.11 1rlbD1 GLU 66 H 0.20 0.05 -0.08 -0.55 8.60 8.22 1rlbD1 GLU 66 HA -0.04 0.14 0.42 -0.75 4.29 4.06 1rlbD1 GLU 66 HB2 0.03 -0.12 0.03 -0.04 2.09 1.99 1rlbD1 GLU 66 HB3 -0.00 -0.05 -0.04 -0.04 1.99 1.87 1rlbD1 GLU 66 HG2 0.01 0.19 -0.01 -0.04 2.34 2.49 1rlbD1 GLU 66 HG3 0.04 -0.16 -0.99 -0.04 2.34 1.18 1rlbD1 GLY 67 H 0.04 0.28 0.09 -0.55 8.43 8.30 1rlbD1 GLY 67 HA2 -0.01 -0.03 0.95 -0.51 4.01 4.41 1rlbD1 GLY 67 HA3 -0.00 0.04 0.16 -0.51 4.01 3.70 1rlbD1 ILE 68 H 0.01 -0.08 0.28 -0.55 8.25 7.91 1rlbD1 ILE 68 HA 0.03 -0.01 0.19 -0.75 4.18 3.63 1rlbD1 ILE 68 HB -0.17 0.35 0.51 -0.04 1.89 2.54 1rlbD1 ILE 68 HG12 -0.02 -0.10 -0.07 -0.04 1.49 1.26 1rlbD1 ILE 68 HG13 -0.09 0.07 -0.11 -0.04 1.21 1.04 1rlbD1 ILE 68 HG23 -0.43 -0.04 0.05 -0.04 0.93 0.47 1rlbD1 ILE 68 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.77 1rlbD1 TYR 69 H -0.06 0.46 0.23 -0.55 8.29 8.37 1rlbD1 TYR 69 HA -0.03 0.21 0.88 -0.75 4.56 4.86 1rlbD1 TYR 69 HB2 -1.13 0.15 0.25 -0.04 3.06 2.29 1rlbD1 TYR 69 HB3 -0.66 -0.04 0.13 -0.04 2.98 2.37 1rlbD1 TYR 69 HD2 -0.39 -0.15 -0.20 -0.04 7.15 6.37 1rlbD1 TYR 69 HE2 -0.93 -0.09 -0.14 -0.04 6.85 5.65 1rlbD1 LYS 70 H 0.06 0.57 0.29 -0.55 8.42 8.79 1rlbD1 LYS 70 HA 0.05 0.11 0.60 -0.75 4.32 4.33 1rlbD1 LYS 70 HB2 -0.48 0.08 -0.21 -0.04 1.87 1.22 1rlbD1 LYS 70 HB3 -0.37 -0.05 -0.09 -0.04 1.79 1.23 1rlbD1 LYS 70 HG2 -0.74 0.01 -0.26 -0.04 1.46 0.43 1rlbD1 LYS 70 HG3 -0.28 0.05 -0.38 -0.04 1.46 0.82 1rlbD1 LYS 70 HD2 -0.43 0.01 -0.11 -0.04 1.69 1.11 1rlbD1 LYS 70 HD3 -0.31 -0.05 -0.08 -0.04 1.68 1.20 1rlbD1 LYS 70 HE2 -1.99 0.00 -0.14 -0.04 2.99 0.83 1rlbD1 LYS 70 HE3 -1.27 0.02 -0.12 -0.04 2.99 1.58 1rlbD1 VAL 71 H 0.12 0.23 0.13 -0.55 8.24 8.17 1rlbD1 VAL 71 HA 0.04 0.18 0.75 -0.75 4.13 4.34 1rlbD1 VAL 71 HB 0.27 0.02 0.06 -0.04 2.12 2.43 1rlbD1 VAL 71 HG13 0.06 -0.02 -0.23 -0.04 0.97 0.74 1rlbD1 VAL 71 HG23 0.14 0.01 -0.08 -0.04 0.95 0.98 1rlbD1 GLU 72 H -0.10 0.57 0.13 -0.55 8.60 8.65 1rlbD1 GLU 72 HA -0.16 0.42 1.11 -0.75 4.29 4.90 1rlbD1 GLU 72 HB2 -0.54 -0.06 -0.04 -0.04 2.09 1.42 1rlbD1 GLU 72 HB3 -0.39 0.04 0.15 -0.04 1.99 1.74 1rlbD1 GLU 72 HG2 -0.43 -0.02 -0.29 -0.04 2.34 1.56 1rlbD1 GLU 72 HG3 -0.43 0.05 -0.10 -0.04 2.34 1.82 1rlbD1 ILE 73 H -0.08 0.70 0.29 -0.55 8.25 8.62 1rlbD1 ILE 73 HA -0.03 0.20 0.80 -0.75 4.18 4.40 1rlbD1 ILE 73 HB -0.05 -0.02 0.08 -0.04 1.89 1.85 1rlbD1 ILE 73 HG12 -0.02 0.03 -0.18 -0.04 1.49 1.27 1rlbD1 ILE 73 HG13 -0.01 -0.08 -0.39 -0.04 1.21 0.69 1rlbD1 ILE 73 HG23 -0.07 -0.02 -0.26 -0.04 0.93 0.54 1rlbD1 ILE 73 HD13 0.00 0.01 -0.20 -0.04 0.88 0.66 1rlbD1 ASP 74 H -0.01 0.57 0.14 -0.55 8.40 8.55 1rlbD1 ASP 74 HA 0.03 0.11 0.66 -0.75 4.63 4.67 1rlbD1 ASP 74 HB2 0.01 0.21 0.21 -0.04 2.71 3.10 1rlbD1 ASP 74 HB3 0.02 -0.15 0.35 -0.04 2.70 2.88 1rlbD1 THR 75 H 0.03 0.25 0.09 -0.55 8.28 8.10 1rlbD1 THR 75 HA -0.05 0.09 0.39 -0.75 4.39 4.08 1rlbD1 THR 75 HB 0.29 0.03 -0.06 -0.04 4.32 4.54 1rlbD1 THR 75 HG23 -0.09 0.01 -0.09 -0.04 1.22 1.01 1rlbD1 LYS 76 H 0.11 0.22 -0.10 -0.55 8.42 8.09 1rlbD1 LYS 76 HA 0.22 0.06 0.33 -0.75 4.32 4.18 1rlbD1 LYS 76 HB2 0.04 0.09 0.15 -0.04 1.87 2.12 1rlbD1 LYS 76 HB3 0.06 0.02 0.12 -0.04 1.79 1.94 1rlbD1 LYS 76 HG2 0.04 -0.01 -0.13 -0.04 1.46 1.32 1rlbD1 LYS 76 HG3 0.07 -0.04 -0.05 -0.04 1.46 1.40 1rlbD1 LYS 76 HD2 -0.01 0.02 0.03 -0.04 1.69 1.68 1rlbD1 LYS 76 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 1rlbD1 LYS 76 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1rlbD1 LYS 76 HE3 -0.03 -0.01 -0.17 -0.04 2.99 2.74 1rlbD1 SER 77 H 0.06 0.08 -0.46 -0.55 8.46 7.59 1rlbD1 SER 77 HA 0.03 0.02 0.33 -0.75 4.49 4.13 1rlbD1 SER 77 HB2 0.03 0.08 0.09 -0.04 3.95 4.11 1rlbD1 SER 77 HB3 0.02 0.06 0.02 -0.04 3.93 3.98 1rlbD1 TYR 78 H 0.05 0.41 -0.22 -0.55 8.29 7.98 1rlbD1 TYR 78 HA -0.21 0.10 0.39 -0.75 4.56 4.08 1rlbD1 TYR 78 HB2 -0.29 -0.04 0.12 -0.04 3.06 2.80 1rlbD1 TYR 78 HB3 -0.76 0.01 0.11 -0.04 2.98 2.30 1rlbD1 TYR 78 HD2 -1.20 0.02 -0.19 -0.04 7.15 5.73 1rlbD1 TYR 78 HE2 -0.43 0.03 -0.10 -0.04 6.85 6.31 1rlbD1 TRP 79 H 0.03 0.36 -0.09 -0.55 7.97 7.72 1rlbD1 TRP 79 HA 0.01 0.01 0.35 -0.75 4.62 4.24 1rlbD1 TRP 79 HB2 0.06 0.02 0.09 -0.04 3.23 3.35 1rlbD1 TRP 79 HB3 0.06 0.13 -0.03 -0.04 3.23 3.35 1rlbD1 TRP 79 HD1 0.08 -0.03 -0.26 -0.04 7.22 6.97 1rlbD1 TRP 79 HE1 0.10 -0.04 -0.22 -0.04 10.20 10.01 1rlbD1 TRP 79 HE3 0.06 0.04 -0.03 -0.04 7.59 7.61 1rlbD1 TRP 79 HZ2 0.15 -0.04 -0.46 -0.04 7.44 7.04 1rlbD1 TRP 79 HZ3 0.09 0.04 -0.04 -0.04 7.13 7.18 1rlbD1 TRP 79 HH2 0.17 -0.14 0.02 -0.04 7.19 7.21 1rlbD1 LYS 80 H 0.16 0.66 0.00 -0.55 8.42 8.68 1rlbD1 LYS 80 HA 0.09 0.07 0.46 -0.75 4.32 4.19 1rlbD1 LYS 80 HB2 0.04 0.06 0.16 -0.04 1.87 2.09 1rlbD1 LYS 80 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.72 1rlbD1 LYS 80 HG2 0.09 0.02 0.07 -0.04 1.46 1.59 1rlbD1 LYS 80 HG3 0.05 -0.07 -0.06 -0.04 1.46 1.34 1rlbD1 LYS 80 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1rlbD1 LYS 80 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 1rlbD1 LYS 80 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1rlbD1 LYS 80 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1rlbD1 ALA 81 H -0.02 0.49 -0.23 -0.55 8.40 8.10 1rlbD1 ALA 81 HA -0.03 0.00 0.32 -0.75 4.34 3.88 1rlbD1 ALA 81 HB3 -0.08 0.00 0.19 -0.04 1.41 1.48 1rlbD1 LEU 82 H 0.01 0.10 -0.95 -0.55 8.37 6.98 1rlbD1 LEU 82 HA -0.06 0.06 0.60 -0.75 4.35 4.20 1rlbD1 LEU 82 HB2 -0.18 0.24 -0.11 -0.04 1.64 1.55 1rlbD1 LEU 82 HB3 0.12 -0.11 -0.03 -0.04 1.64 1.58 1rlbD1 LEU 82 HG -0.04 -0.05 0.12 -0.04 1.64 1.63 1rlbD1 LEU 82 HD13 -0.33 0.04 0.08 -0.04 0.93 0.69 1rlbD1 LEU 82 HD23 -0.16 -0.04 -0.04 -0.04 0.89 0.61 1rlbD1 GLY 83 H 0.06 0.32 0.22 -0.55 8.43 8.49 1rlbD1 GLY 83 HA2 0.05 0.01 0.38 -0.51 4.01 3.94 1rlbD1 GLY 83 HA3 0.04 0.07 0.59 -0.51 4.01 4.21 1rlbD1 ILE 84 H 0.20 0.40 0.02 -0.55 8.25 8.31 1rlbD1 ILE 84 HA 0.08 0.24 1.19 -0.75 4.18 4.93 1rlbD1 ILE 84 HB 0.19 -0.07 -0.03 -0.04 1.89 1.93 1rlbD1 ILE 84 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.43 1rlbD1 ILE 84 HG13 0.10 0.10 -0.25 -0.04 1.21 1.12 1rlbD1 ILE 84 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.78 1rlbD1 ILE 84 HD13 0.31 -0.01 -0.08 -0.04 0.88 1.06 1rlbD1 SER 85 H 0.06 0.16 0.07 -0.55 8.46 8.20 1rlbD1 SER 85 HA 0.05 0.09 0.51 -0.75 4.49 4.39 1rlbD1 SER 85 HB2 0.07 -0.04 0.19 -0.04 3.95 4.13 1rlbD1 SER 85 HB3 0.05 0.06 0.06 -0.04 3.93 4.05 1rlbD1 PRO 86 HA -0.23 0.03 0.40 -0.51 4.44 4.13 1rlbD1 PRO 86 HB2 -0.06 -0.16 -0.06 -0.04 2.28 1.96 1rlbD1 PRO 86 HB3 -0.08 -0.01 0.10 -0.04 2.02 1.98 1rlbD1 PRO 86 HG2 0.08 -0.00 -0.02 -0.04 2.03 2.05 1rlbD1 PRO 86 HG3 0.34 -0.02 0.06 -0.04 2.03 2.37 1rlbD1 PRO 86 HD2 0.05 0.04 0.19 -0.04 3.68 3.91 1rlbD1 PRO 86 HD3 0.16 0.69 0.31 -0.04 3.65 4.77 1rlbD1 PHE 87 H -0.40 0.63 0.35 -0.55 8.34 8.37 1rlbD1 PHE 87 HA -0.61 0.23 0.91 -0.75 4.62 4.41 1rlbD1 PHE 87 HB2 -2.01 -0.01 0.09 -0.04 3.15 1.18 1rlbD1 PHE 87 HB3 -0.98 0.01 0.16 -0.04 3.06 2.21 1rlbD1 PHE 87 HD2 -0.86 0.01 0.01 -0.04 7.28 6.40 1rlbD1 PHE 87 HE2 -0.02 -0.01 0.05 -0.04 7.38 7.36 1rlbD1 PHE 87 HZ -0.04 -0.01 0.05 -0.04 7.32 7.28 1rlbD1 HIS 88 H -0.14 0.10 0.06 -0.55 8.41 7.89 1rlbD1 HIS 88 HA -0.24 0.22 1.23 -0.75 4.63 5.08 1rlbD1 HIS 88 HB2 -0.02 -0.00 0.03 -0.04 3.26 3.23 1rlbD1 HIS 88 HB3 -0.14 -0.06 -0.08 -0.04 3.20 2.88 1rlbD1 HIS 88 HD2 -0.07 -0.02 0.10 -0.04 6.97 6.93 1rlbD1 HIS 88 HE1 0.27 0.09 -0.16 -0.04 7.75 7.91 1rlbD1 GLU 89 H -0.15 0.27 0.17 -0.55 8.60 8.34 1rlbD1 GLU 89 HA -0.11 0.07 0.38 -0.75 4.29 3.88 1rlbD1 GLU 89 HB2 -0.35 0.02 0.15 -0.04 2.09 1.87 1rlbD1 GLU 89 HB3 -0.41 0.02 -0.01 -0.04 1.99 1.54 1rlbD1 GLU 89 HG2 -0.22 0.04 0.04 -0.04 2.34 2.16 1rlbD1 GLU 89 HG3 -0.19 0.03 0.03 -0.04 2.34 2.17 1rlbD1 HIS 90 H -0.19 0.21 -0.12 -0.55 8.41 7.76 1rlbD1 HIS 90 HA -0.08 -0.27 0.40 -0.75 4.63 3.92 1rlbD1 HIS 90 HB2 -0.10 0.29 0.23 -0.04 3.26 3.64 1rlbD1 HIS 90 HB3 -0.07 0.18 0.51 -0.04 3.20 3.78 1rlbD1 HIS 90 HD2 -0.13 -0.03 -0.53 -0.04 6.97 6.23 1rlbD1 HIS 90 HE1 -0.10 0.02 -0.09 -0.04 7.75 7.54 1rlbD1 ALA 91 H -0.04 0.64 0.35 -0.55 8.40 8.81 1rlbD1 ALA 91 HA -0.26 0.18 0.85 -0.75 4.34 4.36 1rlbD1 ALA 91 HB3 -0.25 -0.01 0.02 -0.04 1.41 1.13 1rlbD1 GLU 92 H 0.09 0.25 0.24 -0.55 8.60 8.64 1rlbD1 GLU 92 HA -0.05 0.41 1.07 -0.75 4.29 4.97 1rlbD1 GLU 92 HB2 0.01 0.00 0.08 -0.04 2.09 2.13 1rlbD1 GLU 92 HB3 -0.10 -0.03 0.05 -0.04 1.99 1.87 1rlbD1 GLU 92 HG2 -0.19 0.10 -0.17 -0.04 2.34 2.03 1rlbD1 GLU 92 HG3 0.08 -0.03 -0.37 -0.04 2.34 1.98 1rlbD1 VAL 93 H 0.04 0.39 0.17 -0.55 8.24 8.29 1rlbD1 VAL 93 HA 0.11 0.18 0.72 -0.75 4.13 4.39 1rlbD1 VAL 93 HB 0.17 -0.09 0.20 -0.04 2.12 2.36 1rlbD1 VAL 93 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1rlbD1 VAL 93 HG23 0.07 0.01 -0.23 -0.04 0.95 0.75 1rlbD1 VAL 94 H 0.11 0.16 -0.05 -0.55 8.24 7.91 1rlbD1 VAL 94 HA 0.17 0.14 0.57 -0.75 4.13 4.26 1rlbD1 VAL 94 HB 0.17 -0.00 0.05 -0.04 2.12 2.30 1rlbD1 VAL 94 HG13 0.23 0.01 -0.03 -0.04 0.97 1.14 1rlbD1 VAL 94 HG23 0.07 -0.01 0.04 -0.04 0.95 1.01 1rlbD1 PHE 95 H 0.08 0.49 0.26 -0.55 8.34 8.62 1rlbD1 PHE 95 HA 0.08 0.12 0.89 -0.75 4.62 4.96 1rlbD1 PHE 95 HB2 0.06 0.02 -0.12 -0.04 3.15 3.07 1rlbD1 PHE 95 HB3 0.07 0.05 -0.33 -0.04 3.06 2.82 1rlbD1 PHE 95 HD2 -0.12 0.35 -0.11 -0.04 7.28 7.35 1rlbD1 PHE 95 HE2 -0.46 0.01 -0.08 -0.04 7.38 6.81 1rlbD1 PHE 95 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.22 1rlbD1 THR 96 H 0.13 0.26 0.14 -0.55 8.28 8.26 1rlbD1 THR 96 HA -0.02 -0.72 0.82 -0.75 4.39 3.71 1rlbD1 THR 96 HB 0.06 0.07 0.27 -0.04 4.32 4.68 1rlbD1 THR 96 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 1rlbD1 ALA 97 H -0.32 0.17 0.22 -0.55 8.40 7.91 1rlbD1 ALA 97 HA 0.06 0.12 0.87 -0.75 4.34 4.64 1rlbD1 ALA 97 HB3 -0.98 0.01 -0.04 -0.04 1.41 0.36 1rlbD1 ASN 98 H -0.00 -0.03 0.05 -0.55 8.53 8.00 1rlbD1 ASN 98 HA -0.20 0.07 0.09 -0.75 4.76 3.97 1rlbD1 ASN 98 HB2 -0.32 0.39 -0.35 -0.04 2.88 2.56 1rlbD1 ASN 98 HB3 -0.11 -0.08 -0.17 -0.04 2.79 2.39 1rlbD1 ASN 98 HD21 -0.07 0.12 -0.12 -0.04 7.03 6.92 1rlbD1 ASN 98 HD22 -0.09 -0.09 -0.05 -0.04 7.74 7.46 1rlbD1 ASP 99 H -0.03 0.07 -0.03 -0.55 8.40 7.86 1rlbD1 ASP 99 HA -0.01 0.07 0.25 -0.75 4.63 4.18 1rlbD1 ASP 99 HB2 0.01 -0.11 0.15 -0.04 2.71 2.72 1rlbD1 ASP 99 HB3 0.00 0.07 0.04 -0.04 2.70 2.77 1rlbD1 SER 100 H -0.00 0.07 -0.01 -0.55 8.46 7.97 1rlbD1 SER 100 HA -0.01 0.11 0.43 -0.75 4.49 4.26 1rlbD1 SER 100 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 1rlbD1 SER 100 HB3 -0.01 0.02 0.18 -0.04 3.93 4.07 1rlbD1 GLY 101 H -0.03 0.47 -0.90 -0.55 8.43 7.43 1rlbD1 GLY 101 HA2 -0.03 0.13 0.25 -0.51 4.01 3.85 1rlbD1 GLY 101 HA3 -0.02 0.05 0.33 -0.51 4.01 3.86 1rlbD1 PRO 102 HA -0.07 -0.09 0.47 -0.51 4.44 4.24 1rlbD1 PRO 102 HB2 -0.19 0.05 -0.14 -0.04 2.28 1.96 1rlbD1 PRO 102 HB3 -0.10 -0.06 -0.05 -0.04 2.02 1.78 1rlbD1 PRO 102 HG2 -0.08 -0.03 -0.10 -0.04 2.03 1.78 1rlbD1 PRO 102 HG3 -0.06 0.06 -0.07 -0.04 2.03 1.92 1rlbD1 PRO 102 HD2 -0.03 -0.13 -0.51 -0.04 3.68 2.96 1rlbD1 PRO 102 HD3 -0.03 0.74 -1.10 -0.04 3.65 3.22 1rlbD1 ARG 103 H -0.05 0.10 0.34 -0.55 8.46 8.31 1rlbD1 ARG 103 HA -0.06 0.06 0.10 -0.75 4.34 3.68 1rlbD1 ARG 103 HB2 -0.00 0.05 0.22 -0.04 1.90 2.12 1rlbD1 ARG 103 HB3 0.04 -0.01 0.05 -0.04 1.80 1.84 1rlbD1 ARG 103 HG2 0.07 -0.03 0.07 -0.04 1.67 1.74 1rlbD1 ARG 103 HG3 0.17 -0.12 0.02 -0.04 1.67 1.69 1rlbD1 ARG 103 HD2 -0.11 -0.04 0.01 -0.04 3.22 3.03 1rlbD1 ARG 103 HD3 -0.38 0.02 0.03 -0.04 3.22 2.86 1rlbD1 ARG 104 H -0.08 0.20 -0.04 -0.55 8.46 7.99 1rlbD1 ARG 104 HA 0.08 0.20 0.53 -0.75 4.34 4.40 1rlbD1 ARG 104 HB2 -0.08 0.02 0.23 -0.04 1.90 2.04 1rlbD1 ARG 104 HB3 -0.02 0.03 0.01 -0.04 1.80 1.77 1rlbD1 ARG 104 HG2 -0.03 -0.05 0.07 -0.04 1.67 1.63 1rlbD1 ARG 104 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.57 1rlbD1 ARG 104 HD2 0.05 0.33 -0.03 -0.04 3.22 3.52 1rlbD1 ARG 104 HD3 0.04 -0.17 -0.10 -0.04 3.22 2.95 1rlbD1 TYR 105 H 0.26 0.95 0.53 -0.55 8.29 9.47 1rlbD1 TYR 105 HA -0.07 0.01 0.78 -0.75 4.56 4.53 1rlbD1 TYR 105 HB2 0.16 0.12 0.21 -0.04 3.06 3.51 1rlbD1 TYR 105 HB3 -0.12 -0.15 -0.04 -0.04 2.98 2.63 1rlbD1 TYR 105 HD2 -0.22 0.27 -0.07 -0.04 7.15 7.08 1rlbD1 TYR 105 HE2 -0.13 0.00 -0.23 -0.04 6.85 6.45 1rlbD1 THR 106 H -0.01 0.12 0.02 -0.55 8.28 7.86 1rlbD1 THR 106 HA 0.03 0.33 0.74 -0.75 4.39 4.73 1rlbD1 THR 106 HB -0.02 0.04 0.12 -0.04 4.32 4.42 1rlbD1 THR 106 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.96 1rlbD1 ILE 107 H 0.00 0.52 0.28 -0.55 8.25 8.51 1rlbD1 ILE 107 HA -0.05 0.33 1.15 -0.75 4.18 4.86 1rlbD1 ILE 107 HB -0.01 -0.06 0.19 -0.04 1.89 1.96 1rlbD1 ILE 107 HG12 -0.18 -0.03 -0.03 -0.04 1.49 1.20 1rlbD1 ILE 107 HG13 -0.20 0.05 -0.03 -0.04 1.21 0.99 1rlbD1 ILE 107 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 1rlbD1 ILE 107 HD13 -0.34 -0.05 -0.23 -0.04 0.88 0.22 1rlbD1 ALA 108 H -0.01 0.46 0.32 -0.55 8.40 8.63 1rlbD1 ALA 108 HA 0.02 0.30 1.09 -0.75 4.34 4.99 1rlbD1 ALA 108 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 1rlbD1 ALA 109 H 0.02 0.47 0.36 -0.55 8.40 8.70 1rlbD1 ALA 109 HA 0.07 0.21 1.06 -0.75 4.34 4.93 1rlbD1 ALA 109 HB3 0.07 -0.02 -0.02 -0.04 1.41 1.40 1rlbD1 LEU 110 H 0.11 0.71 0.44 -0.55 8.37 9.09 1rlbD1 LEU 110 HA 0.08 0.20 0.88 -0.75 4.35 4.76 1rlbD1 LEU 110 HB2 0.05 0.02 -0.04 -0.04 1.64 1.63 1rlbD1 LEU 110 HB3 0.08 -0.08 0.08 -0.04 1.64 1.68 1rlbD1 LEU 110 HG 0.10 -0.03 -0.01 -0.04 1.64 1.66 1rlbD1 LEU 110 HD13 0.05 0.02 -0.06 -0.04 0.93 0.90 1rlbD1 LEU 110 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1rlbD1 LEU 111 H 0.15 0.63 0.39 -0.55 8.37 8.99 1rlbD1 LEU 111 HA 0.31 0.20 1.09 -0.75 4.35 5.18 1rlbD1 LEU 111 HB2 0.21 0.01 0.06 -0.04 1.64 1.88 1rlbD1 LEU 111 HB3 0.56 0.03 -0.06 -0.04 1.64 2.12 1rlbD1 LEU 111 HG 0.06 -0.05 -0.33 -0.04 1.64 1.28 1rlbD1 LEU 111 HD13 -0.24 -0.00 -0.15 -0.04 0.93 0.50 1rlbD1 LEU 111 HD23 0.12 0.01 -0.05 -0.04 0.89 0.93 1rlbD1 SER 112 H 0.28 0.70 0.38 -0.55 8.46 9.27 1rlbD1 SER 112 HA 0.15 0.06 0.61 -0.75 4.49 4.56 1rlbD1 SER 112 HB2 0.10 0.13 0.05 -0.04 3.95 4.19 1rlbD1 SER 112 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 1rlbD1 PRO 113 HA -0.90 -0.02 0.49 -0.51 4.44 3.50 1rlbD1 PRO 113 HB2 -0.09 -0.00 0.07 -0.04 2.28 2.21 1rlbD1 PRO 113 HB3 -0.10 0.14 -0.02 -0.04 2.02 2.00 1rlbD1 PRO 113 HG2 -0.36 0.10 0.04 -0.04 2.03 1.76 1rlbD1 PRO 113 HG3 -1.09 0.06 0.00 -0.04 2.03 0.97 1rlbD1 PRO 113 HD2 -0.36 0.12 0.20 -0.04 3.68 3.60 1rlbD1 PRO 113 HD3 -1.56 0.10 0.13 -0.04 3.65 2.28 1rlbD1 TYR 114 H 0.13 0.11 -0.13 -0.55 8.29 7.85 1rlbD1 TYR 114 HA -0.06 0.17 1.07 -0.75 4.56 4.98 1rlbD1 TYR 114 HB2 -0.13 -0.01 0.06 -0.04 3.06 2.94 1rlbD1 TYR 114 HB3 -0.23 0.03 0.20 -0.04 2.98 2.94 1rlbD1 TYR 114 HD2 -0.28 -0.18 -0.29 -0.04 7.15 6.37 1rlbD1 TYR 114 HE2 -0.07 0.10 -0.05 -0.04 6.85 6.78 1rlbD1 SER 115 H 0.16 0.41 -0.11 -0.55 8.46 8.37 1rlbD1 SER 115 HA 0.26 0.12 0.64 -0.75 4.49 4.76 1rlbD1 SER 115 HB2 0.08 0.06 -0.33 -0.04 3.95 3.72 1rlbD1 SER 115 HB3 0.09 -0.08 -0.09 -0.04 3.93 3.81 1rlbD1 TYR 116 H 0.10 0.34 0.25 -0.55 8.29 8.43 1rlbD1 TYR 116 HA 0.08 0.16 0.47 -0.75 4.56 4.51 1rlbD1 TYR 116 HB2 0.08 0.27 0.38 -0.04 3.06 3.75 1rlbD1 TYR 116 HB3 0.13 -0.03 -0.01 -0.04 2.98 3.03 1rlbD1 TYR 116 HD2 -0.06 -0.01 -0.09 -0.04 7.15 6.96 1rlbD1 TYR 116 HE2 -0.26 0.03 -0.02 -0.04 6.85 6.56 1rlbD1 SER 117 H 0.08 0.55 0.35 -0.55 8.46 8.91 1rlbD1 SER 117 HA -0.23 0.08 0.61 -0.75 4.49 4.20 1rlbD1 SER 117 HB2 -0.06 0.06 0.12 -0.04 3.95 4.03 1rlbD1 SER 117 HB3 -0.07 0.06 -0.16 -0.04 3.93 3.73 1rlbD1 THR 118 H -0.08 0.32 0.27 -0.55 8.28 8.24 1rlbD1 THR 118 HA 0.03 0.24 0.85 -0.75 4.39 4.76 1rlbD1 THR 118 HB 0.13 -0.07 -0.05 -0.04 4.32 4.29 1rlbD1 THR 118 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 1rlbD1 THR 119 H 0.00 0.57 0.38 -0.55 8.28 8.69 1rlbD1 THR 119 HA -0.02 0.10 0.78 -0.75 4.39 4.50 1rlbD1 THR 119 HB -0.01 -0.04 -0.15 -0.04 4.32 4.08 1rlbD1 THR 119 HG23 -0.01 0.01 -0.25 -0.04 1.22 0.93 1rlbD1 ALA 120 H -0.03 0.20 0.23 -0.55 8.40 8.25 1rlbD1 ALA 120 HA -0.07 0.24 0.88 -0.75 4.34 4.64 1rlbD1 ALA 120 HB3 -0.06 -0.00 0.02 -0.04 1.41 1.33 1rlbD1 VAL 121 H -0.07 0.29 -0.00 -0.55 8.24 7.92 1rlbD1 VAL 121 HA -0.06 0.11 0.66 -0.75 4.13 4.09 1rlbD1 VAL 121 HB -0.04 0.05 0.16 -0.04 2.12 2.25 1rlbD1 VAL 121 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.85 1rlbD1 VAL 121 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.64 1rlbD1 VAL 122 H -0.13 0.13 -0.09 -0.55 8.24 7.60 1rlbD1 VAL 122 HA -0.36 0.42 1.05 -0.75 4.13 4.49 1rlbD1 VAL 122 HB -0.24 -0.06 0.13 -0.04 2.12 1.90 1rlbD1 VAL 122 HG13 -0.80 -0.00 -0.24 -0.04 0.97 -0.11 1rlbD1 VAL 122 HG23 -0.23 -0.04 -0.06 -0.04 0.95 0.58 1rlbD1 THR 123 H -0.16 0.53 0.16 -0.55 8.28 8.26 1rlbD1 THR 123 HA -0.10 0.17 1.20 -0.75 4.39 4.90 1rlbD1 THR 123 HB -0.05 0.11 -0.08 -0.04 4.32 4.26 1rlbD1 THR 123 HG23 -0.06 -0.03 -0.15 -0.04 1.22 0.95 1rlbD1 ASN 124 H -0.08 0.13 0.08 -0.55 8.53 8.11 1rlbD1 ASN 124 HA -0.08 0.00 0.45 -0.75 4.76 4.38 1rlbD1 ASN 124 HB2 -0.06 0.05 0.08 -0.04 2.88 2.91 1rlbD1 ASN 124 HB3 -0.04 0.03 0.08 -0.04 2.79 2.82 1rlbD1 ASN 124 HD21 -0.03 -0.25 -0.03 -0.04 7.03 6.67 1rlbD1 ASN 124 HD22 -0.04 0.11 -0.01 -0.04 7.74 7.75 1rlbD1 PRO 125 HA -0.01 0.16 0.52 -0.51 4.44 4.59 1rlbD1 PRO 125 HB2 -0.01 -0.03 0.15 -0.04 2.28 2.35 1rlbD1 PRO 125 HB3 -0.00 0.08 0.17 -0.04 2.02 2.23 1rlbD1 PRO 125 HG2 -0.02 -0.09 0.07 -0.04 2.03 1.95 1rlbD1 PRO 125 HG3 -0.02 0.18 0.22 -0.04 2.03 2.36 1rlbD1 PRO 125 HD2 -0.06 0.02 0.35 -0.04 3.68 3.95 1rlbD1 PRO 125 HD3 -0.05 0.08 0.29 -0.04 3.65 3.93 1rlbD1 LYS 126 H -0.01 0.12 -0.11 -0.55 8.42 7.87 1rlbD1 LYS 126 HA -0.01 0.15 0.50 -0.75 4.32 4.20 1rlbD1 LYS 126 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.83 1rlbD1 LYS 126 HB3 -0.00 0.01 0.15 -0.04 1.79 1.91 1rlbD1 LYS 126 HG2 -0.00 0.00 0.09 -0.04 1.46 1.51 1rlbD1 LYS 126 HG3 -0.00 0.18 -0.37 -0.04 1.46 1.23 1rlbD1 LYS 126 HD2 0.00 0.04 -0.03 -0.04 1.69 1.67 1rlbD1 LYS 126 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1rlbD1 LYS 126 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 1rlbD1 LYS 126 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 1rlbD1 GLU 127 H -0.02 0.20 -0.31 -0.55 8.60 7.93 1rlbD1 GLU 127 HA -0.02 0.07 0.08 -0.75 4.29 3.67 1rlbD1 GLU 127 HB2 -0.01 0.12 -0.12 -0.04 2.09 2.04 1rlbD1 GLU 127 HB3 -0.01 0.05 0.15 -0.04 1.99 2.13 1rlbD1 GLU 127 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 1rlbD1 GLU 127 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34