============================================================================= 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. PHE 27 1.000 12.018 31.132 10.100 -99.200 -91.000 PHE 31 1.000 11.308 19.765 11.869 -99.200 -91.000 TYR 42 0.840 9.921 13.244 30.030 -99.200 -91.000 TYR 44 0.840 11.763 15.841 24.904 -99.200 -91.000 PHE 46 1.000 13.491 22.357 16.658 -99.200 -91.000 HIS 55 0.900 -0.341 25.189 27.731 -99.200 -91.000 PHE 77 1.000 9.296 31.805 19.163 -99.200 -91.000 PHE 83 1.000 27.316 27.638 17.566 -99.200 -91.000 TRP 88 1.040 29.032 21.657 12.552 -99.200 -91.000 TRP6 88 1.020 28.764 23.344 14.188 -99.200 -91.000 TYR 93 0.840 14.354 27.669 19.699 -99.200 -91.000 TYR 99 0.840 16.531 21.591 34.907 -99.200 -91.000 HIS 102 0.900 16.970 17.599 38.965 -99.200 -91.000 HIS 119 0.900 20.156 11.237 0.124 -99.200 -91.000 PHE 125 1.000 12.975 17.003 17.447 -99.200 -91.000 PHE 139 1.000 23.743 20.188 27.309 -99.200 -91.000 TYR 140 0.840 15.480 19.017 28.792 -99.200 -91.000 PHE 142 1.000 15.712 18.235 22.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rl9B1 LYS 4 HA 0.04 -0.11 0.22 -0.75 4.32 3.72 2rl9B1 LYS 4 HB2 0.07 -0.05 0.06 -0.04 1.87 1.92 2rl9B1 LYS 4 HB3 0.21 0.02 -0.12 -0.04 1.79 1.85 2rl9B1 LYS 4 HG2 0.03 -0.02 0.02 -0.04 1.46 1.46 2rl9B1 LYS 4 HG3 0.05 -0.03 -0.02 -0.04 1.46 1.42 2rl9B1 LYS 4 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 2rl9B1 LYS 4 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 2rl9B1 LYS 4 HE2 0.11 0.13 -0.04 -0.04 2.99 3.15 2rl9B1 LYS 4 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2rl9B1 THR 5 H 0.04 0.06 0.08 -0.55 8.28 7.91 2rl9B1 THR 5 HA -0.25 0.38 0.89 -0.75 4.39 4.66 2rl9B1 THR 5 HB -0.05 0.02 -0.03 -0.04 4.32 4.21 2rl9B1 THR 5 HG23 0.03 0.05 -0.07 -0.04 1.22 1.19 2rl9B1 CYS 6 H -0.13 0.07 0.15 -0.55 8.50 8.05 2rl9B1 CYS 6 HA 0.31 0.37 0.57 -0.75 4.58 5.08 2rl9B1 CYS 6 HB2 0.08 -0.05 0.07 -0.04 2.97 3.04 2rl9B1 CYS 6 HB3 0.17 0.00 -0.04 -0.04 2.97 3.07 2rl9B1 ASP 7 H 0.13 0.39 0.43 -0.55 8.40 8.81 2rl9B1 ASP 7 HA 0.07 0.14 0.96 -0.75 4.63 5.04 2rl9B1 ASP 7 HB2 0.03 -0.16 0.27 -0.04 2.71 2.81 2rl9B1 ASP 7 HB3 0.03 0.10 0.02 -0.04 2.70 2.81 2rl9B1 LEU 8 H 0.06 0.12 0.10 -0.55 8.37 8.10 2rl9B1 LEU 8 HA 0.07 0.37 0.85 -0.75 4.35 4.89 2rl9B1 LEU 8 HB2 0.05 -0.00 0.01 -0.04 1.64 1.66 2rl9B1 LEU 8 HB3 0.06 -0.08 0.14 -0.04 1.64 1.71 2rl9B1 LEU 8 HG 0.08 0.02 -0.22 -0.04 1.64 1.47 2rl9B1 LEU 8 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 2rl9B1 LEU 8 HD23 0.09 0.05 -0.14 -0.04 0.89 0.84 2rl9B1 VAL 9 H 0.05 0.09 0.18 -0.55 8.24 8.01 2rl9B1 VAL 9 HA 0.03 0.06 0.48 -0.75 4.13 3.95 2rl9B1 VAL 9 HB 0.04 0.03 0.12 -0.04 2.12 2.26 2rl9B1 VAL 9 HG13 0.03 -0.01 0.10 -0.04 0.97 1.05 2rl9B1 VAL 9 HG23 0.02 0.00 -0.04 -0.04 0.95 0.89 2rl9B1 GLY 10 H 0.02 0.07 0.12 -0.55 8.43 8.10 2rl9B1 GLY 10 HA2 0.02 -0.08 0.36 -0.51 4.01 3.80 2rl9B1 GLY 10 HA3 0.02 0.22 0.68 -0.51 4.01 4.42 2rl9B1 GLU 11 H 0.01 0.06 0.11 -0.55 8.60 8.23 2rl9B1 GLU 11 HA 0.01 0.08 0.40 -0.75 4.29 4.03 2rl9B1 GLU 11 HB2 0.01 -0.01 0.14 -0.04 2.09 2.20 2rl9B1 GLU 11 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 2rl9B1 GLU 11 HG2 0.01 0.17 0.06 -0.04 2.34 2.54 2rl9B1 GLU 11 HG3 0.01 -0.04 0.15 -0.04 2.34 2.42 2rl9B1 LYS 12 H 0.01 0.10 0.16 -0.55 8.42 8.14 2rl9B1 LYS 12 HA 0.02 0.06 0.43 -0.75 4.32 4.08 2rl9B1 LYS 12 HB2 0.01 0.02 0.17 -0.04 1.87 2.04 2rl9B1 LYS 12 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 2rl9B1 LYS 12 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 2rl9B1 LYS 12 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 2rl9B1 LYS 12 HD2 0.02 -0.00 0.06 -0.04 1.69 1.73 2rl9B1 LYS 12 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 2rl9B1 LYS 12 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2rl9B1 LYS 12 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 2rl9B1 GLY 13 H 0.02 0.13 0.14 -0.55 8.43 8.16 2rl9B1 GLY 13 HA2 0.01 0.02 0.39 -0.51 4.01 3.93 2rl9B1 GLY 13 HA3 0.01 0.21 0.74 -0.51 4.01 4.45 2rl9B1 LYS 14 H 0.01 0.43 -0.52 -0.55 8.42 7.79 2rl9B1 LYS 14 HA 0.01 0.12 0.59 -0.75 4.32 4.28 2rl9B1 LYS 14 HB2 0.01 0.04 -0.02 -0.04 1.87 1.86 2rl9B1 LYS 14 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 2rl9B1 LYS 14 HG2 0.01 0.02 -0.12 -0.04 1.46 1.32 2rl9B1 LYS 14 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 2rl9B1 LYS 14 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2rl9B1 LYS 14 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 2rl9B1 LYS 14 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2rl9B1 LYS 14 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2rl9B1 GLU 15 H 0.02 -0.12 -0.53 -0.55 8.60 7.41 2rl9B1 GLU 15 HA 0.02 0.23 0.50 -0.75 4.29 4.29 2rl9B1 GLU 15 HB2 0.03 -0.07 -0.07 -0.04 2.09 1.93 2rl9B1 GLU 15 HB3 0.03 -0.02 -0.03 -0.04 1.99 1.93 2rl9B1 GLU 15 HG2 0.03 0.22 -0.24 -0.04 2.34 2.32 2rl9B1 GLU 15 HG3 0.02 0.02 -0.07 -0.04 2.34 2.27 2rl9B1 SER 16 H 0.03 0.16 0.17 -0.55 8.46 8.27 2rl9B1 SER 16 HA 0.02 0.12 0.53 -0.75 4.49 4.41 2rl9B1 SER 16 HB2 0.02 0.16 0.19 -0.04 3.95 4.28 2rl9B1 SER 16 HB3 0.03 -0.01 0.26 -0.04 3.93 4.17 2rl9B1 GLU 17 H 0.01 0.25 0.24 -0.55 8.60 8.56 2rl9B1 GLU 17 HA 0.02 0.11 0.42 -0.75 4.29 4.09 2rl9B1 GLU 17 HB2 0.01 0.07 0.18 -0.04 2.09 2.31 2rl9B1 GLU 17 HB3 0.01 0.02 0.01 -0.04 1.99 1.98 2rl9B1 GLU 17 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2rl9B1 GLU 17 HG3 0.01 -0.03 0.10 -0.04 2.34 2.38 2rl9B1 LYS 18 H 0.02 0.06 -0.16 -0.55 8.42 7.77 2rl9B1 LYS 18 HA 0.01 0.15 0.47 -0.75 4.32 4.19 2rl9B1 LYS 18 HB2 0.02 -0.08 0.13 -0.04 1.87 1.90 2rl9B1 LYS 18 HB3 0.02 0.08 -0.01 -0.04 1.79 1.84 2rl9B1 LYS 18 HG2 0.00 0.06 0.05 -0.04 1.46 1.53 2rl9B1 LYS 18 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 2rl9B1 LYS 18 HD2 0.01 -0.02 0.05 -0.04 1.69 1.70 2rl9B1 LYS 18 HD3 0.01 0.04 0.04 -0.04 1.68 1.73 2rl9B1 LYS 18 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 2rl9B1 LYS 18 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 2rl9B1 GLU 19 H 0.03 0.05 -0.11 -0.55 8.60 8.03 2rl9B1 GLU 19 HA 0.05 0.11 0.41 -0.75 4.29 4.11 2rl9B1 GLU 19 HB2 0.05 0.05 0.14 -0.04 2.09 2.30 2rl9B1 GLU 19 HB3 0.07 0.01 0.05 -0.04 1.99 2.08 2rl9B1 GLU 19 HG2 0.09 0.28 0.18 -0.04 2.34 2.86 2rl9B1 GLU 19 HG3 0.05 -0.09 0.15 -0.04 2.34 2.41 2rl9B1 LEU 20 H 0.03 0.42 -0.31 -0.55 8.37 7.97 2rl9B1 LEU 20 HA 0.05 0.06 0.45 -0.75 4.35 4.16 2rl9B1 LEU 20 HB2 0.03 0.05 0.12 -0.04 1.64 1.80 2rl9B1 LEU 20 HB3 0.03 0.00 -0.03 -0.04 1.64 1.60 2rl9B1 LEU 20 HG 0.04 0.06 -0.08 -0.04 1.64 1.62 2rl9B1 LEU 20 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 2rl9B1 LEU 20 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.85 2rl9B1 ALA 21 H 0.02 0.52 -0.16 -0.55 8.40 8.23 2rl9B1 ALA 21 HA 0.01 0.01 0.38 -0.75 4.34 3.98 2rl9B1 ALA 21 HB3 -0.00 0.04 0.14 -0.04 1.41 1.55 2rl9B1 LEU 22 H 0.02 0.28 -0.53 -0.55 8.37 7.59 2rl9B1 LEU 22 HA -0.01 0.10 0.50 -0.75 4.35 4.18 2rl9B1 LEU 22 HB2 0.03 0.06 0.08 -0.04 1.64 1.77 2rl9B1 LEU 22 HB3 0.02 -0.02 -0.14 -0.04 1.64 1.46 2rl9B1 LEU 22 HG -0.03 0.02 -0.07 -0.04 1.64 1.53 2rl9B1 LEU 22 HD13 -0.03 -0.01 -0.22 -0.04 0.93 0.63 2rl9B1 LEU 22 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 2rl9B1 LEU 23 H 0.06 0.50 -0.07 -0.55 8.37 8.31 2rl9B1 LEU 23 HA 0.14 -0.00 0.36 -0.75 4.35 4.09 2rl9B1 LEU 23 HB2 0.09 0.10 0.21 -0.04 1.64 2.00 2rl9B1 LEU 23 HB3 0.17 -0.00 -0.07 -0.04 1.64 1.69 2rl9B1 LEU 23 HG 0.10 0.04 -0.02 -0.04 1.64 1.72 2rl9B1 LEU 23 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.89 2rl9B1 LEU 23 HD23 0.19 -0.02 -0.04 -0.04 0.89 0.98 2rl9B1 LYS 24 H 0.03 0.55 -0.22 -0.55 8.42 8.23 2rl9B1 LYS 24 HA -0.02 0.01 0.37 -0.75 4.32 3.92 2rl9B1 LYS 24 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 2rl9B1 LYS 24 HB3 -0.01 0.15 0.06 -0.04 1.79 1.95 2rl9B1 LYS 24 HG2 -0.03 0.00 -0.06 -0.04 1.46 1.33 2rl9B1 LYS 24 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 2rl9B1 LYS 24 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2rl9B1 LYS 24 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 2rl9B1 LYS 24 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2rl9B1 LYS 24 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2rl9B1 ARG 25 H -0.02 0.28 -0.43 -0.55 8.46 7.73 2rl9B1 ARG 25 HA -0.06 0.02 0.46 -0.75 4.34 4.00 2rl9B1 ARG 25 HB2 -0.03 0.05 0.16 -0.04 1.90 2.03 2rl9B1 ARG 25 HB3 -0.03 0.15 0.17 -0.04 1.80 2.04 2rl9B1 ARG 25 HG2 -0.04 -0.04 -0.14 -0.04 1.67 1.40 2rl9B1 ARG 25 HG3 -0.04 -0.05 0.07 -0.04 1.67 1.60 2rl9B1 ARG 25 HD2 -0.04 -0.05 0.00 -0.04 3.22 3.09 2rl9B1 ARG 25 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.06 2rl9B1 LEU 26 H -0.04 0.44 -0.18 -0.55 8.37 8.04 2rl9B1 LEU 26 HA -0.07 0.05 0.49 -0.75 4.35 4.07 2rl9B1 LEU 26 HB2 0.12 0.08 0.03 -0.04 1.64 1.84 2rl9B1 LEU 26 HB3 0.10 -0.09 0.06 -0.04 1.64 1.66 2rl9B1 LEU 26 HG 0.02 0.22 -0.04 -0.04 1.64 1.80 2rl9B1 LEU 26 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.81 2rl9B1 LEU 26 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2rl9B1 THR 27 H -0.35 0.33 -0.61 -0.55 8.28 7.10 2rl9B1 THR 27 HA -2.21 -0.00 0.34 -0.75 4.39 1.76 2rl9B1 THR 27 HB -0.28 0.09 0.10 -0.04 4.32 4.18 2rl9B1 THR 27 HG23 -0.26 -0.04 -0.12 -0.04 1.22 0.76 2rl9B1 PRO 28 HA -0.12 0.03 0.44 -0.51 4.44 4.28 2rl9B1 PRO 28 HB2 -0.05 -0.02 0.03 -0.04 2.28 2.19 2rl9B1 PRO 28 HB3 -0.08 -0.01 0.11 -0.04 2.02 2.00 2rl9B1 PRO 28 HG2 -0.09 0.03 -0.02 -0.04 2.03 1.91 2rl9B1 PRO 28 HG3 -0.08 0.02 0.06 -0.04 2.03 1.99 2rl9B1 PRO 28 HD2 -0.21 0.25 -0.25 -0.04 3.68 3.42 2rl9B1 PRO 28 HD3 -0.16 0.07 0.06 -0.04 3.65 3.58 2rl9B1 LEU 29 H -0.16 0.69 -0.44 -0.55 8.37 7.92 2rl9B1 LEU 29 HA 0.04 0.09 0.77 -0.75 4.35 4.50 2rl9B1 LEU 29 HB2 0.12 0.16 0.02 -0.04 1.64 1.90 2rl9B1 LEU 29 HB3 0.18 -0.08 0.07 -0.04 1.64 1.77 2rl9B1 LEU 29 HG 0.02 0.03 -0.02 -0.04 1.64 1.63 2rl9B1 LEU 29 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 2rl9B1 LEU 29 HD23 0.13 0.01 -0.10 -0.04 0.89 0.89 2rl9B1 PHE 30 H -0.04 0.61 0.02 -0.55 8.34 8.38 2rl9B1 PHE 30 HA -0.11 0.18 0.48 -0.75 4.62 4.42 2rl9B1 PHE 30 HB2 -0.06 0.02 0.18 -0.04 3.15 3.25 2rl9B1 PHE 30 HB3 -0.09 -0.02 0.03 -0.04 3.06 2.94 2rl9B1 PHE 30 HD2 -0.05 -0.06 -0.03 -0.04 7.28 7.09 2rl9B1 PHE 30 HE2 -0.02 -0.08 -0.11 -0.04 7.38 7.13 2rl9B1 PHE 30 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.17 2rl9B1 GLN 31 H 0.04 0.12 -0.23 -0.55 8.47 7.85 2rl9B1 GLN 31 HA -0.03 0.08 0.41 -0.75 4.36 4.06 2rl9B1 GLN 31 HB2 -0.04 -0.04 0.06 -0.04 2.15 2.09 2rl9B1 GLN 31 HB3 -0.01 -0.03 0.05 -0.04 2.02 2.00 2rl9B1 GLN 31 HG2 -0.03 0.06 -0.05 -0.04 2.40 2.34 2rl9B1 GLN 31 HG3 -0.05 -0.01 -0.26 -0.04 2.39 2.03 2rl9B1 GLN 31 HE21 -0.02 -0.05 -0.00 -0.04 6.97 6.86 2rl9B1 GLN 31 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.55 2rl9B1 LYS 32 H -0.07 0.20 -0.52 -0.55 8.42 7.47 2rl9B1 LYS 32 HA -0.23 0.06 0.60 -0.75 4.32 3.99 2rl9B1 LYS 32 HB2 -0.17 0.15 0.08 -0.04 1.87 1.89 2rl9B1 LYS 32 HB3 -0.66 -0.04 0.01 -0.04 1.79 1.06 2rl9B1 LYS 32 HG2 -0.11 -0.02 0.00 -0.04 1.46 1.29 2rl9B1 LYS 32 HG3 -0.05 0.03 0.03 -0.04 1.46 1.42 2rl9B1 LYS 32 HD2 0.12 0.01 -0.01 -0.04 1.69 1.77 2rl9B1 LYS 32 HD3 0.13 -0.02 -0.03 -0.04 1.68 1.72 2rl9B1 LYS 32 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 2rl9B1 LYS 32 HE3 0.08 -0.10 -0.02 -0.04 2.99 2.91 2rl9B1 SER 33 H -0.53 0.17 0.21 -0.55 8.46 7.77 2rl9B1 SER 33 HA -0.46 0.26 0.94 -0.75 4.49 4.47 2rl9B1 SER 33 HB2 -0.21 0.09 -0.13 -0.04 3.95 3.66 2rl9B1 SER 33 HB3 -0.22 -0.07 0.05 -0.04 3.93 3.65 2rl9B1 PHE 34 H -0.26 0.73 0.36 -0.55 8.34 8.62 2rl9B1 PHE 34 HA -0.07 0.12 1.00 -0.75 4.62 4.92 2rl9B1 PHE 34 HB2 -0.46 -0.00 0.07 -0.04 3.15 2.71 2rl9B1 PHE 34 HB3 -0.34 -0.03 0.03 -0.04 3.06 2.68 2rl9B1 PHE 34 HD2 -0.19 0.01 -0.13 -0.04 7.28 6.92 2rl9B1 PHE 34 HE2 -0.06 0.03 -0.19 -0.04 7.38 7.12 2rl9B1 PHE 34 HZ -0.00 0.01 -0.11 -0.04 7.32 7.18 2rl9B1 GLU 35 H 0.19 0.21 0.26 -0.55 8.60 8.72 2rl9B1 GLU 35 HA 0.16 0.40 1.08 -0.75 4.29 5.18 2rl9B1 GLU 35 HB2 0.05 -0.00 -0.22 -0.04 2.09 1.88 2rl9B1 GLU 35 HB3 0.11 -0.02 0.02 -0.04 1.99 2.05 2rl9B1 GLU 35 HG2 0.10 0.04 -0.05 -0.04 2.34 2.39 2rl9B1 GLU 35 HG3 0.06 -0.01 -0.08 -0.04 2.34 2.27 2rl9B1 SER 36 H 0.31 0.34 0.27 -0.55 8.46 8.84 2rl9B1 SER 36 HA 0.23 0.06 0.60 -0.75 4.49 4.62 2rl9B1 SER 36 HB2 0.40 0.29 -0.02 -0.04 3.95 4.58 2rl9B1 SER 36 HB3 0.44 -0.09 0.00 -0.04 3.93 4.24 2rl9B1 THR 37 H 0.15 0.21 0.19 -0.55 8.28 8.28 2rl9B1 THR 37 HA 0.15 0.38 1.38 -0.75 4.39 5.54 2rl9B1 THR 37 HB 0.08 -0.05 0.19 -0.04 4.32 4.51 2rl9B1 THR 37 HG23 0.05 0.02 -0.16 -0.04 1.22 1.09 2rl9B1 VAL 38 H 0.22 0.36 0.29 -0.55 8.24 8.56 2rl9B1 VAL 38 HA 0.10 0.17 0.89 -0.75 4.13 4.54 2rl9B1 VAL 38 HB 0.33 -0.02 0.03 -0.04 2.12 2.41 2rl9B1 VAL 38 HG13 0.10 0.00 0.02 -0.04 0.97 1.05 2rl9B1 VAL 38 HG23 0.16 0.00 -0.11 -0.04 0.95 0.96 2rl9B1 GLY 39 H 0.07 0.10 0.13 -0.55 8.43 8.18 2rl9B1 GLY 39 HA2 0.05 -0.04 0.28 -0.51 4.01 3.79 2rl9B1 GLY 39 HA3 0.02 0.38 0.44 -0.51 4.01 4.34 2rl9B1 GLN 40 H -0.02 -0.04 0.03 -0.55 8.47 7.89 2rl9B1 GLN 40 HA -0.01 0.31 0.92 -0.75 4.36 4.82 2rl9B1 GLN 40 HB2 -0.01 -0.11 0.16 -0.04 2.15 2.14 2rl9B1 GLN 40 HB3 -0.01 0.06 0.00 -0.04 2.02 2.03 2rl9B1 GLN 40 HG2 0.00 -0.05 -0.10 -0.04 2.40 2.21 2rl9B1 GLN 40 HG3 -0.00 0.03 -0.00 -0.04 2.39 2.37 2rl9B1 GLN 40 HE21 0.00 0.03 0.01 -0.04 6.97 6.96 2rl9B1 GLN 40 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 2rl9B1 SER 41 H -0.05 -0.01 0.14 -0.55 8.46 8.00 2rl9B1 SER 41 HA -0.06 0.25 0.72 -0.75 4.49 4.65 2rl9B1 SER 41 HB2 -0.03 0.01 0.12 -0.04 3.95 4.00 2rl9B1 SER 41 HB3 -0.03 0.03 0.05 -0.04 3.93 3.93 2rl9B1 PRO 42 HA -0.08 0.18 0.57 -0.51 4.44 4.59 2rl9B1 PRO 42 HB2 -0.01 0.07 0.17 -0.04 2.28 2.46 2rl9B1 PRO 42 HB3 -0.02 0.06 0.12 -0.04 2.02 2.15 2rl9B1 PRO 42 HG2 -0.02 0.03 -0.07 -0.04 2.03 1.93 2rl9B1 PRO 42 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 2rl9B1 PRO 42 HD2 -0.03 -0.08 0.23 -0.04 3.68 3.75 2rl9B1 PRO 42 HD3 -0.03 0.21 0.16 -0.04 3.65 3.96 2rl9B1 ASP 43 H -0.15 -0.32 -1.01 -0.55 8.40 6.37 2rl9B1 ASP 43 HA -0.45 0.27 0.67 -0.75 4.63 4.37 2rl9B1 ASP 43 HB2 -0.01 0.07 -0.09 -0.04 2.71 2.63 2rl9B1 ASP 43 HB3 -0.04 -0.55 0.10 -0.04 2.70 2.17 2rl9B1 MET 44 H -0.22 0.20 -0.24 -0.55 8.47 7.66 2rl9B1 MET 44 HA -0.09 0.22 0.26 -0.75 4.52 4.16 2rl9B1 MET 44 HB2 -0.13 0.07 0.17 -0.04 2.15 2.22 2rl9B1 MET 44 HB3 -0.08 -0.07 0.09 -0.04 2.03 1.93 2rl9B1 MET 44 HG2 -0.06 0.00 -0.50 -0.04 2.63 2.04 2rl9B1 MET 44 HG3 -0.04 -0.02 0.00 -0.04 2.56 2.46 2rl9B1 MET 44 HE3 -0.01 -0.03 -0.07 -0.04 2.10 1.95 2rl9B1 TYR 45 H 0.02 0.91 0.64 -0.55 8.29 9.31 2rl9B1 TYR 45 HA -0.10 0.20 1.04 -0.75 4.56 4.95 2rl9B1 TYR 45 HB2 -0.04 -0.01 0.08 -0.04 3.06 3.05 2rl9B1 TYR 45 HB3 -0.56 -0.07 -0.06 -0.04 2.98 2.24 2rl9B1 TYR 45 HD2 0.00 0.03 -0.17 -0.04 7.15 6.97 2rl9B1 TYR 45 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.74 2rl9B1 SER 46 H -0.05 0.62 0.35 -0.55 8.46 8.84 2rl9B1 SER 46 HA 0.09 0.32 1.09 -0.75 4.49 5.25 2rl9B1 SER 46 HB2 0.04 0.00 -0.05 -0.04 3.95 3.90 2rl9B1 SER 46 HB3 0.01 -0.05 0.15 -0.04 3.93 4.01 2rl9B1 TYR 47 H 0.33 0.76 0.38 -0.55 8.29 9.21 2rl9B1 TYR 47 HA 0.13 0.31 1.15 -0.75 4.56 5.40 2rl9B1 TYR 47 HB2 0.41 -0.00 0.14 -0.04 3.06 3.57 2rl9B1 TYR 47 HB3 0.27 0.01 -0.08 -0.04 2.98 3.14 2rl9B1 TYR 47 HD2 0.18 0.06 -0.12 -0.04 7.15 7.23 2rl9B1 TYR 47 HE2 0.05 -0.01 -0.11 -0.04 6.85 6.74 2rl9B1 VAL 48 H 0.13 0.52 0.36 -0.55 8.24 8.71 2rl9B1 VAL 48 HA 0.07 0.32 1.14 -0.75 4.13 4.90 2rl9B1 VAL 48 HB 0.03 -0.07 0.19 -0.04 2.12 2.24 2rl9B1 VAL 48 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.85 2rl9B1 VAL 48 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.83 2rl9B1 PHE 49 H -0.06 0.84 0.38 -0.55 8.34 8.95 2rl9B1 PHE 49 HA -0.07 0.18 1.12 -0.75 4.62 5.10 2rl9B1 PHE 49 HB2 -0.37 -0.06 -0.16 -0.04 3.15 2.52 2rl9B1 PHE 49 HB3 -0.93 -0.02 0.00 -0.04 3.06 2.07 2rl9B1 PHE 49 HD2 -0.17 0.05 -0.02 -0.04 7.28 7.10 2rl9B1 PHE 49 HE2 -0.03 -0.03 -0.16 -0.04 7.38 7.12 2rl9B1 PHE 49 HZ -0.04 -0.04 -0.19 -0.04 7.32 7.01 2rl9B1 ARG 50 H -0.10 0.68 0.36 -0.55 8.46 8.85 2rl9B1 ARG 50 HA -0.47 0.20 0.75 -0.75 4.34 4.06 2rl9B1 ARG 50 HB2 -0.19 0.09 -0.09 -0.04 1.90 1.67 2rl9B1 ARG 50 HB3 -0.25 0.09 -0.01 -0.04 1.80 1.59 2rl9B1 ARG 50 HG2 -0.24 0.10 -0.04 -0.04 1.67 1.45 2rl9B1 ARG 50 HG3 -0.13 -0.16 -0.41 -0.04 1.67 0.93 2rl9B1 ARG 50 HD2 -0.13 -0.07 -0.14 -0.04 3.22 2.84 2rl9B1 ARG 50 HD3 -0.14 0.06 -0.47 -0.04 3.22 2.63 2rl9B1 VAL 51 H -0.25 0.43 0.08 -0.55 8.24 7.95 2rl9B1 VAL 51 HA 0.02 0.07 0.87 -0.75 4.13 4.33 2rl9B1 VAL 51 HB 0.16 0.09 -0.04 -0.04 2.12 2.29 2rl9B1 VAL 51 HG13 0.20 -0.01 -0.14 -0.04 0.97 0.98 2rl9B1 VAL 51 HG23 -0.05 0.00 -0.15 -0.04 0.95 0.71 2rl9B1 CYS 52 H 0.02 0.15 0.09 -0.55 8.50 8.21 2rl9B1 CYS 52 HA -0.60 -0.05 0.24 -0.75 4.58 3.42 2rl9B1 CYS 52 HB2 -1.25 0.29 0.16 -0.04 2.97 2.14 2rl9B1 CYS 52 HB3 -0.58 -0.20 0.28 -0.04 2.97 2.43 2rl9B1 ARG 53 H -0.61 0.12 -0.39 -0.55 8.46 7.02 2rl9B1 ARG 53 HA -0.64 0.21 0.70 -0.75 4.34 3.85 2rl9B1 ARG 53 HB2 -0.28 -0.02 -0.15 -0.04 1.90 1.41 2rl9B1 ARG 53 HB3 -0.23 -0.02 -0.04 -0.04 1.80 1.48 2rl9B1 ARG 53 HG2 -0.42 0.01 -0.50 -0.04 1.67 0.72 2rl9B1 ARG 53 HG3 -0.18 0.33 -0.04 -0.04 1.67 1.74 2rl9B1 ARG 53 HD2 -0.16 -0.09 0.01 -0.04 3.22 2.94 2rl9B1 ARG 53 HD3 -0.30 0.16 0.15 -0.04 3.22 3.19 2rl9B1 GLU 54 H -0.12 0.18 0.05 -0.55 8.60 8.16 2rl9B1 GLU 54 HA 0.22 0.05 0.41 -0.75 4.29 4.21 2rl9B1 GLU 54 HB2 0.10 0.04 0.10 -0.04 2.09 2.29 2rl9B1 GLU 54 HB3 0.01 0.11 0.17 -0.04 1.99 2.23 2rl9B1 GLU 54 HG2 0.04 0.07 0.02 -0.04 2.34 2.42 2rl9B1 GLU 54 HG3 0.04 -0.02 -0.10 -0.04 2.34 2.22 2rl9B1 ALA 55 H 0.04 0.73 0.30 -0.55 8.40 8.93 2rl9B1 ALA 55 HA -0.04 0.20 0.51 -0.75 4.34 4.26 2rl9B1 ALA 55 HB3 0.00 -0.03 -0.27 -0.04 1.41 1.07 2rl9B1 GLY 56 H 0.03 -0.04 -0.22 -0.55 8.43 7.65 2rl9B1 GLY 56 HA2 0.01 0.30 0.83 -0.51 4.01 4.64 2rl9B1 GLY 56 HA3 0.02 -0.14 0.24 -0.51 4.01 3.61 2rl9B1 GLN 57 H 0.14 0.19 0.06 -0.55 8.47 8.31 2rl9B1 GLN 57 HA 0.06 0.26 0.83 -0.75 4.36 4.75 2rl9B1 GLN 57 HB2 0.19 0.01 0.07 -0.04 2.15 2.38 2rl9B1 GLN 57 HB3 0.05 0.05 0.18 -0.04 2.02 2.26 2rl9B1 GLN 57 HG2 0.03 0.08 -0.10 -0.04 2.40 2.37 2rl9B1 GLN 57 HG3 0.05 -0.04 -0.26 -0.04 2.39 2.10 2rl9B1 GLN 57 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2rl9B1 GLN 57 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 2rl9B1 HIS 58 H 0.18 -0.08 -0.18 -0.55 8.41 7.77 2rl9B1 HIS 58 HA -0.01 0.32 0.81 -0.75 4.63 4.99 2rl9B1 HIS 58 HB2 -0.01 -0.13 -0.00 -0.04 3.26 3.08 2rl9B1 HIS 58 HB3 -0.01 0.08 0.12 -0.04 3.20 3.34 2rl9B1 HIS 58 HD2 -0.01 0.02 0.02 -0.04 6.97 6.96 2rl9B1 HIS 58 HE1 -0.00 0.06 -0.04 -0.04 7.75 7.72 2rl9B1 SER 59 H 0.06 0.08 -0.13 -0.55 8.46 7.92 2rl9B1 SER 59 HA 0.03 0.01 0.27 -0.75 4.49 4.04 2rl9B1 SER 59 HB2 0.00 0.19 -0.07 -0.04 3.95 4.04 2rl9B1 SER 59 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 2rl9B1 SER 60 H 0.03 -0.10 -0.43 -0.55 8.46 7.42 2rl9B1 SER 60 HA -0.02 0.28 0.61 -0.75 4.49 4.60 2rl9B1 SER 60 HB2 -0.04 0.05 0.06 -0.04 3.95 3.98 2rl9B1 SER 60 HB3 0.01 0.12 -0.02 -0.04 3.93 3.99 2rl9B1 GLY 61 H -0.02 -0.03 -0.42 -0.55 8.43 7.41 2rl9B1 GLY 61 HA2 -0.15 0.06 0.14 -0.51 4.01 3.56 2rl9B1 GLY 61 HA3 -0.32 0.18 0.41 -0.51 4.01 3.77 2rl9B1 ALA 62 H -0.01 -0.10 -0.09 -0.55 8.40 7.66 2rl9B1 ALA 62 HA -0.11 0.28 0.62 -0.75 4.34 4.37 2rl9B1 ALA 62 HB3 -0.03 -0.02 -0.09 -0.04 1.41 1.24 2rl9B1 GLY 63 H -0.16 0.78 0.43 -0.55 8.43 8.93 2rl9B1 GLY 63 HA2 0.01 0.29 0.80 -0.51 4.01 4.60 2rl9B1 GLY 63 HA3 -0.75 -0.04 0.27 -0.51 4.01 2.99 2rl9B1 LEU 64 H 0.02 0.12 0.08 -0.55 8.37 8.05 2rl9B1 LEU 64 HA 0.15 0.44 0.77 -0.75 4.35 4.96 2rl9B1 LEU 64 HB2 0.35 0.07 -0.33 -0.04 1.64 1.70 2rl9B1 LEU 64 HB3 0.09 -0.15 -0.01 -0.04 1.64 1.52 2rl9B1 LEU 64 HG 0.03 0.10 -0.11 -0.04 1.64 1.62 2rl9B1 LEU 64 HD13 -0.84 -0.01 -0.19 -0.04 0.93 -0.15 2rl9B1 LEU 64 HD23 -0.03 0.00 -0.30 -0.04 0.89 0.52 2rl9B1 VAL 65 H 0.07 0.72 0.32 -0.55 8.24 8.80 2rl9B1 VAL 65 HA -0.01 0.10 1.27 -0.75 4.13 4.73 2rl9B1 VAL 65 HB -0.04 0.03 -0.04 -0.04 2.12 2.03 2rl9B1 VAL 65 HG13 -0.03 -0.06 -0.27 -0.04 0.97 0.57 2rl9B1 VAL 65 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 2rl9B1 GLN 66 H -0.06 0.74 0.34 -0.55 8.47 8.95 2rl9B1 GLN 66 HA -0.25 0.21 0.97 -0.75 4.36 4.54 2rl9B1 GLN 66 HB2 0.00 -0.02 -0.07 -0.04 2.15 2.02 2rl9B1 GLN 66 HB3 -0.13 -0.04 0.14 -0.04 2.02 1.94 2rl9B1 GLN 66 HG2 -0.31 0.04 -0.37 -0.04 2.40 1.72 2rl9B1 GLN 66 HG3 -1.00 0.00 -0.11 -0.04 2.39 1.24 2rl9B1 GLN 66 HE21 -0.11 0.00 -0.09 -0.04 6.97 6.73 2rl9B1 GLN 66 HE22 -0.11 -0.04 -0.06 -0.04 7.69 7.44 2rl9B1 ILE 67 H -0.12 0.93 0.34 -0.55 8.25 8.86 2rl9B1 ILE 67 HA -0.02 0.25 0.82 -0.75 4.18 4.48 2rl9B1 ILE 67 HB -0.00 -0.02 0.15 -0.04 1.89 1.97 2rl9B1 ILE 67 HG12 -0.02 -0.04 -0.17 -0.04 1.49 1.22 2rl9B1 ILE 67 HG13 -0.01 0.02 -0.10 -0.04 1.21 1.08 2rl9B1 ILE 67 HG23 0.01 0.02 -0.31 -0.04 0.93 0.60 2rl9B1 ILE 67 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2rl9B1 GLN 68 H 0.04 0.55 0.10 -0.55 8.47 8.61 2rl9B1 GLN 68 HA 0.06 0.19 0.63 -0.75 4.36 4.49 2rl9B1 GLN 68 HB2 0.12 0.10 0.07 -0.04 2.15 2.40 2rl9B1 GLN 68 HB3 0.03 -0.18 0.17 -0.04 2.02 2.00 2rl9B1 GLN 68 HG2 -0.03 -0.17 -0.06 -0.04 2.40 2.11 2rl9B1 GLN 68 HG3 -0.08 0.10 -0.05 -0.04 2.39 2.32 2rl9B1 GLN 68 HE21 0.10 0.00 -0.03 -0.04 6.97 7.00 2rl9B1 GLN 68 HE22 0.10 0.05 -0.08 -0.04 7.69 7.71 2rl9B1 LYS 69 H -0.04 0.65 0.24 -0.55 8.42 8.71 2rl9B1 LYS 69 HA -0.00 0.03 0.22 -0.75 4.32 3.82 2rl9B1 LYS 69 HB2 -0.03 0.17 0.03 -0.04 1.87 2.00 2rl9B1 LYS 69 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.67 2rl9B1 LYS 69 HG2 -0.00 0.01 -0.07 -0.04 1.46 1.36 2rl9B1 LYS 69 HG3 0.00 -0.00 -0.02 -0.04 1.46 1.40 2rl9B1 LYS 69 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.52 2rl9B1 LYS 69 HD3 0.02 0.03 -0.15 -0.04 1.68 1.53 2rl9B1 LYS 69 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.88 2rl9B1 LYS 69 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 2rl9B1 SER 70 H -0.05 0.11 -0.18 -0.55 8.46 7.79 2rl9B1 SER 70 HA -0.02 0.08 0.36 -0.75 4.49 4.16 2rl9B1 SER 70 HB2 -0.02 0.03 0.01 -0.04 3.95 3.93 2rl9B1 SER 70 HB3 -0.04 0.02 0.10 -0.04 3.93 3.97 2rl9B1 ASN 71 H -0.00 0.07 -0.09 -0.55 8.53 7.96 2rl9B1 ASN 71 HA 0.01 0.29 0.97 -0.75 4.76 5.27 2rl9B1 ASN 71 HB2 0.01 0.02 0.18 -0.04 2.88 3.05 2rl9B1 ASN 71 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 2rl9B1 ASN 71 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2rl9B1 ASN 71 HD22 -0.00 -0.16 0.08 -0.04 7.74 7.61 2rl9B1 GLY 72 H 0.01 0.40 -0.23 -0.55 8.43 8.06 2rl9B1 GLY 72 HA2 0.01 0.02 0.17 -0.51 4.01 3.70 2rl9B1 GLY 72 HA3 0.02 0.03 0.27 -0.51 4.01 3.81 2rl9B1 LYS 73 H 0.02 -0.03 -0.55 -0.55 8.42 7.31 2rl9B1 LYS 73 HA 0.01 0.07 0.49 -0.75 4.32 4.14 2rl9B1 LYS 73 HB2 0.02 -0.09 0.07 -0.04 1.87 1.83 2rl9B1 LYS 73 HB3 0.01 0.02 -0.07 -0.04 1.79 1.72 2rl9B1 LYS 73 HG2 0.02 0.03 0.02 -0.04 1.46 1.50 2rl9B1 LYS 73 HG3 0.02 0.09 -0.01 -0.04 1.46 1.52 2rl9B1 LYS 73 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.62 2rl9B1 LYS 73 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2rl9B1 LYS 73 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2rl9B1 LYS 73 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2rl9B1 GLU 74 H -0.08 0.15 0.20 -0.55 8.60 8.32 2rl9B1 GLU 74 HA -0.07 0.17 0.74 -0.75 4.29 4.37 2rl9B1 GLU 74 HB2 -0.16 0.12 0.06 -0.04 2.09 2.07 2rl9B1 GLU 74 HB3 -0.48 -0.03 0.13 -0.04 1.99 1.56 2rl9B1 GLU 74 HG2 -0.21 -0.07 -0.25 -0.04 2.34 1.77 2rl9B1 GLU 74 HG3 -0.10 0.05 -0.11 -0.04 2.34 2.14 2rl9B1 THR 75 H -0.07 0.63 0.29 -0.55 8.28 8.58 2rl9B1 THR 75 HA -0.08 0.18 0.94 -0.75 4.39 4.67 2rl9B1 THR 75 HB -0.08 -0.01 0.13 -0.04 4.32 4.31 2rl9B1 THR 75 HG23 -0.08 0.01 -0.16 -0.04 1.22 0.94 2rl9B1 VAL 76 H -0.08 0.21 0.13 -0.55 8.24 7.95 2rl9B1 VAL 76 HA -0.07 0.11 0.80 -0.75 4.13 4.22 2rl9B1 VAL 76 HB -0.07 -0.01 0.15 -0.04 2.12 2.15 2rl9B1 VAL 76 HG13 -0.07 0.00 -0.24 -0.04 0.97 0.62 2rl9B1 VAL 76 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.75 2rl9B1 VAL 77 H -0.05 0.58 0.39 -0.55 8.24 8.60 2rl9B1 VAL 77 HA -0.17 0.08 0.54 -0.75 4.13 3.83 2rl9B1 VAL 77 HB -0.05 0.08 -0.07 -0.04 2.12 2.05 2rl9B1 VAL 77 HG13 -0.26 -0.02 -0.25 -0.04 0.97 0.39 2rl9B1 VAL 77 HG23 -0.21 -0.01 -0.17 -0.04 0.95 0.52 2rl9B1 GLY 78 H -0.00 0.25 0.13 -0.55 8.43 8.26 2rl9B1 GLY 78 HA2 0.05 0.23 0.24 -0.51 4.01 4.02 2rl9B1 GLY 78 HA3 0.17 0.03 0.14 -0.51 4.01 3.84 2rl9B1 ARG 79 H -0.01 0.96 0.10 -0.55 8.46 8.97 2rl9B1 ARG 79 HA -0.30 0.05 1.09 -0.75 4.34 4.43 2rl9B1 ARG 79 HB2 -0.12 0.08 0.11 -0.04 1.90 1.93 2rl9B1 ARG 79 HB3 -0.30 -0.03 0.04 -0.04 1.80 1.47 2rl9B1 ARG 79 HG2 -0.18 -0.00 -0.28 -0.04 1.67 1.17 2rl9B1 ARG 79 HG3 -0.10 -0.05 -0.42 -0.04 1.67 1.06 2rl9B1 ARG 79 HD2 -0.09 0.18 0.03 -0.04 3.22 3.31 2rl9B1 ARG 79 HD3 -0.16 -0.05 -0.00 -0.04 3.22 2.96 2rl9B1 PHE 80 H -0.60 0.30 0.01 -0.55 8.34 7.50 2rl9B1 PHE 80 HA -0.13 0.10 0.41 -0.75 4.62 4.25 2rl9B1 PHE 80 HB2 -0.04 -0.03 0.15 -0.04 3.15 3.18 2rl9B1 PHE 80 HB3 -0.65 -0.00 0.04 -0.04 3.06 2.41 2rl9B1 PHE 80 HD2 -0.22 -0.01 -0.50 -0.04 7.28 6.50 2rl9B1 PHE 80 HE2 -0.12 0.01 -0.55 -0.04 7.38 6.69 2rl9B1 PHE 80 HZ -0.10 -0.02 -0.26 -0.04 7.32 6.90 2rl9B1 ASN 81 H -0.27 0.18 -0.66 -0.55 8.53 7.24 2rl9B1 ASN 81 HA 0.01 0.10 1.01 -0.75 4.76 5.11 2rl9B1 ASN 81 HB2 -0.08 0.03 0.13 -0.04 2.88 2.92 2rl9B1 ASN 81 HB3 -0.31 0.01 -0.06 -0.04 2.79 2.40 2rl9B1 ASN 81 HD21 -0.07 -0.00 -0.06 -0.04 7.03 6.85 2rl9B1 ASN 81 HD22 -0.06 -0.00 0.01 -0.04 7.74 7.64 2rl9B1 GLU 82 H 0.04 0.28 -0.15 -0.55 8.60 8.22 2rl9B1 GLU 82 HA 0.05 0.17 0.60 -0.75 4.29 4.36 2rl9B1 GLU 82 HB2 0.01 0.08 -0.05 -0.04 2.09 2.09 2rl9B1 GLU 82 HB3 0.06 -0.16 0.18 -0.04 1.99 2.04 2rl9B1 GLU 82 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 2rl9B1 GLU 82 HG3 -0.00 0.10 -0.17 -0.04 2.34 2.23 2rl9B1 THR 83 H 0.13 0.56 -0.01 -0.55 8.28 8.41 2rl9B1 THR 83 HA 0.24 0.35 1.04 -0.75 4.39 5.26 2rl9B1 THR 83 HB 0.20 0.07 -0.01 -0.04 4.32 4.53 2rl9B1 THR 83 HG23 0.14 -0.02 -0.18 -0.04 1.22 1.13 2rl9B1 GLN 84 H 0.12 0.58 0.42 -0.55 8.47 9.04 2rl9B1 GLN 84 HA 0.12 0.07 0.82 -0.75 4.36 4.61 2rl9B1 GLN 84 HB2 0.11 0.03 -0.05 -0.04 2.15 2.19 2rl9B1 GLN 84 HB3 0.14 -0.00 0.09 -0.04 2.02 2.21 2rl9B1 GLN 84 HG2 0.28 0.03 -0.21 -0.04 2.40 2.46 2rl9B1 GLN 84 HG3 0.11 -0.03 0.08 -0.04 2.39 2.52 2rl9B1 GLN 84 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.87 2rl9B1 GLN 84 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2rl9B1 ILE 85 H 0.16 0.21 0.22 -0.55 8.25 8.29 2rl9B1 ILE 85 HA 0.09 0.37 0.92 -0.75 4.18 4.80 2rl9B1 ILE 85 HB 0.02 0.03 -0.01 -0.04 1.89 1.89 2rl9B1 ILE 85 HG12 0.09 -0.09 -0.09 -0.04 1.49 1.36 2rl9B1 ILE 85 HG13 0.08 -0.07 0.01 -0.04 1.21 1.20 2rl9B1 ILE 85 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 2rl9B1 ILE 85 HD13 0.07 0.05 -0.12 -0.04 0.88 0.84 2rl9B1 PHE 86 H -0.20 0.59 0.34 -0.55 8.34 8.52 2rl9B1 PHE 86 HA -0.04 0.05 0.47 -0.75 4.62 4.34 2rl9B1 PHE 86 HB2 -0.01 0.04 0.09 -0.04 3.15 3.23 2rl9B1 PHE 86 HB3 0.02 0.09 0.05 -0.04 3.06 3.18 2rl9B1 PHE 86 HD2 0.15 -0.02 -0.36 -0.04 7.28 7.01 2rl9B1 PHE 86 HE2 0.24 0.00 -0.15 -0.04 7.38 7.43 2rl9B1 PHE 86 HZ 0.09 0.01 -0.11 -0.04 7.32 7.26 2rl9B1 GLN 87 H -0.08 0.22 0.21 -0.55 8.47 8.27 2rl9B1 GLN 87 HA -0.91 0.10 1.12 -0.75 4.36 3.91 2rl9B1 GLN 87 HB2 -0.46 0.29 0.17 -0.04 2.15 2.10 2rl9B1 GLN 87 HB3 -0.28 -0.07 0.00 -0.04 2.02 1.64 2rl9B1 GLN 87 HG2 -0.13 -0.14 0.02 -0.04 2.40 2.11 2rl9B1 GLN 87 HG3 -0.21 -0.01 -0.02 -0.04 2.39 2.10 2rl9B1 GLN 87 HE21 -0.08 0.05 -0.05 -0.04 6.97 6.85 2rl9B1 GLN 87 HE22 -0.08 -0.10 -0.04 -0.04 7.69 7.43 2rl9B1 GLY 88 H -2.14 0.38 0.14 -0.55 8.43 6.26 2rl9B1 GLY 88 HA2 -0.33 0.20 0.83 -0.51 4.01 4.20 2rl9B1 GLY 88 HA3 -0.75 -0.08 0.36 -0.51 4.01 3.03 2rl9B1 SER 89 H 0.03 0.08 0.15 -0.55 8.46 8.17 2rl9B1 SER 89 HA -0.10 0.17 0.45 -0.75 4.49 4.25 2rl9B1 SER 89 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 2rl9B1 SER 89 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 2rl9B1 ASN 90 H 0.12 -0.03 -0.00 -0.55 8.53 8.07 2rl9B1 ASN 90 HA -0.03 0.44 1.00 -0.75 4.76 5.41 2rl9B1 ASN 90 HB2 0.06 -0.03 0.23 -0.04 2.88 3.10 2rl9B1 ASN 90 HB3 0.06 0.01 -0.08 -0.04 2.79 2.74 2rl9B1 ASN 90 HD21 0.11 0.00 0.02 -0.04 7.03 7.12 2rl9B1 ASN 90 HD22 0.09 0.01 0.11 -0.04 7.74 7.91 2rl9B1 TRP 91 H -0.53 0.19 -0.08 -0.55 7.97 7.01 2rl9B1 TRP 91 HA -0.03 0.37 0.84 -0.75 4.62 5.04 2rl9B1 TRP 91 HB2 -0.06 0.01 -0.05 -0.04 3.23 3.09 2rl9B1 TRP 91 HB3 -0.03 0.03 -0.14 -0.04 3.23 3.05 2rl9B1 TRP 91 HD1 -0.01 -0.05 -0.13 -0.04 7.22 6.99 2rl9B1 TRP 91 HE1 0.01 -0.02 0.04 -0.04 10.20 10.19 2rl9B1 TRP 91 HE3 -0.17 0.06 -0.47 -0.04 7.59 6.97 2rl9B1 TRP 91 HZ2 0.08 0.03 -0.07 -0.04 7.44 7.43 2rl9B1 TRP 91 HZ3 -0.58 0.03 -0.12 -0.04 7.13 6.43 2rl9B1 TRP 91 HH2 0.36 0.04 -0.19 -0.04 7.19 7.35 2rl9B1 ILE 92 H 0.19 0.56 0.33 -0.55 8.25 8.78 2rl9B1 ILE 92 HA -0.31 0.13 0.99 -0.75 4.18 4.24 2rl9B1 ILE 92 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 2rl9B1 ILE 92 HG12 -0.18 0.01 -0.07 -0.04 1.49 1.20 2rl9B1 ILE 92 HG13 -0.14 -0.03 -0.59 -0.04 1.21 0.41 2rl9B1 ILE 92 HG23 -0.08 -0.01 -0.22 -0.04 0.93 0.58 2rl9B1 ILE 92 HD13 -0.05 0.03 -0.26 -0.04 0.88 0.55 2rl9B1 MET 93 H -0.27 0.69 0.36 -0.55 8.47 8.71 2rl9B1 MET 93 HA -0.02 0.24 1.17 -0.75 4.52 5.16 2rl9B1 MET 93 HB2 -0.03 -0.06 0.00 -0.04 2.15 2.02 2rl9B1 MET 93 HB3 -1.15 -0.03 0.10 -0.04 2.03 0.91 2rl9B1 MET 93 HG2 -0.11 0.01 -0.34 -0.04 2.63 2.15 2rl9B1 MET 93 HG3 -0.08 0.04 -0.08 -0.04 2.56 2.40 2rl9B1 MET 93 HE3 -0.15 -0.01 -0.10 -0.04 2.10 1.80 2rl9B1 LEU 94 H -0.06 0.68 0.35 -0.55 8.37 8.79 2rl9B1 LEU 94 HA -0.06 0.22 1.05 -0.75 4.35 4.81 2rl9B1 LEU 94 HB2 -0.03 0.01 -0.06 -0.04 1.64 1.52 2rl9B1 LEU 94 HB3 -0.06 0.03 0.14 -0.04 1.64 1.71 2rl9B1 LEU 94 HG -0.40 -0.05 -0.26 -0.04 1.64 0.89 2rl9B1 LEU 94 HD13 -0.16 0.00 -0.01 -0.04 0.93 0.71 2rl9B1 LEU 94 HD23 0.11 0.00 -0.10 -0.04 0.89 0.86 2rl9B1 ILE 95 H -0.01 0.61 0.36 -0.55 8.25 8.66 2rl9B1 ILE 95 HA 0.00 0.38 1.19 -0.75 4.18 5.00 2rl9B1 ILE 95 HB 0.11 -0.06 0.12 -0.04 1.89 2.03 2rl9B1 ILE 95 HG12 0.05 0.03 -0.06 -0.04 1.49 1.47 2rl9B1 ILE 95 HG13 0.07 -0.10 -0.63 -0.04 1.21 0.51 2rl9B1 ILE 95 HG23 0.10 0.00 -0.17 -0.04 0.93 0.82 2rl9B1 ILE 95 HD13 0.18 -0.01 -0.13 -0.04 0.88 0.87 2rl9B1 TYR 96 H 0.14 0.54 0.31 -0.55 8.29 8.72 2rl9B1 TYR 96 HA 0.09 0.22 0.90 -0.75 4.56 5.02 2rl9B1 TYR 96 HB2 0.09 -0.04 0.08 -0.04 3.06 3.15 2rl9B1 TYR 96 HB3 0.08 -0.10 -0.23 -0.04 2.98 2.70 2rl9B1 TYR 96 HD2 0.15 0.04 -0.19 -0.04 7.15 7.11 2rl9B1 TYR 96 HE2 0.30 0.18 0.02 -0.04 6.85 7.31 2rl9B1 LYS 97 H 0.17 0.55 0.27 -0.55 8.42 8.85 2rl9B1 LYS 97 HA 0.12 0.23 1.02 -0.75 4.32 4.93 2rl9B1 LYS 97 HB2 0.08 0.10 0.18 -0.04 1.87 2.19 2rl9B1 LYS 97 HB3 0.07 -0.16 0.26 -0.04 1.79 1.92 2rl9B1 LYS 97 HG2 0.10 0.02 -0.02 -0.04 1.46 1.52 2rl9B1 LYS 97 HG3 0.11 0.01 -0.19 -0.04 1.46 1.35 2rl9B1 LYS 97 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.65 2rl9B1 LYS 97 HD3 0.07 0.03 -0.02 -0.04 1.68 1.72 2rl9B1 LYS 97 HE2 0.06 -0.03 0.06 -0.04 2.99 3.03 2rl9B1 LYS 97 HE3 0.07 0.01 0.02 -0.04 2.99 3.05 2rl9B1 GLY 98 H 0.05 0.15 0.18 -0.55 8.43 8.27 2rl9B1 GLY 98 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 2rl9B1 GLY 98 HA3 -0.01 0.02 0.42 -0.51 4.01 3.93 2rl9B1 GLY 99 H 0.04 0.38 -0.25 -0.55 8.43 8.04 2rl9B1 GLY 99 HA2 -0.03 -0.04 0.08 -0.51 4.01 3.50 2rl9B1 GLY 99 HA3 -0.01 0.24 -0.07 -0.51 4.01 3.66 2rl9B1 ASP 100 H -0.07 0.56 0.20 -0.55 8.40 8.54 2rl9B1 ASP 100 HA -0.04 0.05 0.42 -0.75 4.63 4.32 2rl9B1 ASP 100 HB2 -0.09 -0.01 0.12 -0.04 2.71 2.69 2rl9B1 ASP 100 HB3 -0.05 0.09 0.03 -0.04 2.70 2.73 2rl9B1 GLU 101 H -0.01 0.07 0.13 -0.55 8.60 8.24 2rl9B1 GLU 101 HA 0.02 0.11 0.12 -0.75 4.29 3.79 2rl9B1 GLU 101 HB2 0.02 -0.12 0.08 -0.04 2.09 2.03 2rl9B1 GLU 101 HB3 0.06 0.24 -0.13 -0.04 1.99 2.11 2rl9B1 GLU 101 HG2 0.06 0.15 -0.10 -0.04 2.34 2.40 2rl9B1 GLU 101 HG3 0.03 -0.10 0.00 -0.04 2.34 2.23 2rl9B1 TYR 102 H 0.20 0.46 -0.06 -0.55 8.29 8.34 2rl9B1 TYR 102 HA 0.08 0.03 0.52 -0.75 4.56 4.43 2rl9B1 TYR 102 HB2 0.08 0.09 0.10 -0.04 3.06 3.29 2rl9B1 TYR 102 HB3 0.13 -0.30 0.05 -0.04 2.98 2.82 2rl9B1 TYR 102 HD2 0.08 0.07 -0.05 -0.04 7.15 7.21 2rl9B1 TYR 102 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.68 2rl9B1 ASP 103 H 0.24 0.03 0.16 -0.55 8.40 8.29 2rl9B1 ASP 103 HA 0.09 0.26 0.80 -0.75 4.63 5.03 2rl9B1 ASP 103 HB2 0.11 -0.06 0.10 -0.04 2.71 2.82 2rl9B1 ASP 103 HB3 0.07 0.02 0.01 -0.04 2.70 2.76 2rl9B1 ASN 104 H 0.20 -0.01 0.07 -0.55 8.53 8.25 2rl9B1 ASN 104 HA -0.03 0.24 0.78 -0.75 4.76 5.01 2rl9B1 ASN 104 HB2 -0.01 -0.04 0.06 -0.04 2.88 2.85 2rl9B1 ASN 104 HB3 -0.18 0.02 0.21 -0.04 2.79 2.80 2rl9B1 ASN 104 HD21 0.02 0.04 -0.10 -0.04 7.03 6.95 2rl9B1 ASN 104 HD22 0.05 -0.06 -0.11 -0.04 7.74 7.57 2rl9B1 HIS 105 H 0.12 0.21 -0.08 -0.55 8.41 8.12 2rl9B1 HIS 105 HA -0.12 0.21 0.72 -0.75 4.63 4.69 2rl9B1 HIS 105 HB2 -0.54 -0.09 -0.02 -0.04 3.26 2.58 2rl9B1 HIS 105 HB3 -0.56 0.08 0.07 -0.04 3.20 2.74 2rl9B1 HIS 105 HD2 -0.14 0.20 0.17 -0.04 6.97 7.15 2rl9B1 HIS 105 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 2rl9B1 CYS 106 H -0.09 0.27 0.07 -0.55 8.50 8.21 2rl9B1 CYS 106 HA -0.05 0.30 0.27 -0.75 4.58 4.35 2rl9B1 CYS 106 HB2 -0.08 0.06 -0.11 -0.04 2.97 2.80 2rl9B1 CYS 106 HB3 -0.01 -0.06 -0.03 -0.04 2.97 2.83 2rl9B1 GLY 107 H -0.01 0.04 -0.28 -0.55 8.43 7.64 2rl9B1 GLY 107 HA2 0.02 -0.01 0.24 -0.51 4.01 3.74 2rl9B1 GLY 107 HA3 0.03 0.13 0.42 -0.51 4.01 4.08 2rl9B1 ARG 108 H 0.07 0.31 -0.42 -0.55 8.46 7.87 2rl9B1 ARG 108 HA 0.19 -0.01 0.21 -0.75 4.34 3.96 2rl9B1 ARG 108 HB2 0.06 0.08 -0.17 -0.04 1.90 1.83 2rl9B1 ARG 108 HB3 0.08 0.03 0.21 -0.04 1.80 2.08 2rl9B1 ARG 108 HG2 0.09 0.06 -0.17 -0.04 1.67 1.60 2rl9B1 ARG 108 HG3 0.06 -0.21 -0.31 -0.04 1.67 1.16 2rl9B1 ARG 108 HD2 0.03 0.07 -0.02 -0.04 3.22 3.26 2rl9B1 ARG 108 HD3 0.03 -0.06 -0.14 -0.04 3.22 3.01 2rl9B1 GLU 109 H 0.17 0.22 -0.24 -0.55 8.60 8.21 2rl9B1 GLU 109 HA 0.09 0.10 0.61 -0.75 4.29 4.34 2rl9B1 GLU 109 HB2 0.09 -0.08 0.14 -0.04 2.09 2.20 2rl9B1 GLU 109 HB3 0.10 0.20 0.11 -0.04 1.99 2.36 2rl9B1 GLU 109 HG2 0.25 -0.09 -0.13 -0.04 2.34 2.33 2rl9B1 GLU 109 HG3 0.16 0.30 -0.18 -0.04 2.34 2.59 2rl9B1 GLN 110 H 0.08 0.05 0.14 -0.55 8.47 8.19 2rl9B1 GLN 110 HA 0.03 0.06 0.04 -0.75 4.36 3.73 2rl9B1 GLN 110 HB2 0.06 -0.15 0.10 -0.04 2.15 2.12 2rl9B1 GLN 110 HB3 0.03 0.20 -0.01 -0.04 2.02 2.19 2rl9B1 GLN 110 HG2 0.01 0.10 -0.00 -0.04 2.40 2.48 2rl9B1 GLN 110 HG3 0.04 -0.07 0.08 -0.04 2.39 2.40 2rl9B1 GLN 110 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 2rl9B1 GLN 110 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2rl9B1 ARG 111 H -0.04 0.29 -0.44 -0.55 8.46 7.71 2rl9B1 ARG 111 HA 0.08 0.01 0.38 -0.75 4.34 4.06 2rl9B1 ARG 111 HB2 -0.08 -0.09 0.08 -0.04 1.90 1.78 2rl9B1 ARG 111 HB3 -0.01 -0.05 0.10 -0.04 1.80 1.80 2rl9B1 ARG 111 HG2 -0.70 -0.07 -0.06 -0.04 1.67 0.80 2rl9B1 ARG 111 HG3 -0.27 0.39 0.01 -0.04 1.67 1.75 2rl9B1 ARG 111 HD2 -0.23 -0.04 -0.08 -0.04 3.22 2.83 2rl9B1 ARG 111 HD3 0.09 -0.06 -0.07 -0.04 3.22 3.14 2rl9B1 ARG 112 H 0.28 0.10 0.21 -0.55 8.46 8.51 2rl9B1 ARG 112 HA 0.16 0.25 1.02 -0.75 4.34 5.02 2rl9B1 ARG 112 HB2 0.18 0.04 -0.15 -0.04 1.90 1.94 2rl9B1 ARG 112 HB3 0.30 0.02 0.17 -0.04 1.80 2.24 2rl9B1 ARG 112 HG2 0.21 -0.07 -0.20 -0.04 1.67 1.56 2rl9B1 ARG 112 HG3 0.15 0.06 0.02 -0.04 1.67 1.87 2rl9B1 ARG 112 HD2 0.15 0.10 -0.05 -0.04 3.22 3.38 2rl9B1 ARG 112 HD3 0.08 -0.05 -0.08 -0.04 3.22 3.13 2rl9B1 ALA 113 H 0.21 0.59 0.32 -0.55 8.40 8.97 2rl9B1 ALA 113 HA 0.39 0.16 1.06 -0.75 4.34 5.20 2rl9B1 ALA 113 HB3 0.18 -0.02 -0.10 -0.04 1.41 1.43 2rl9B1 VAL 114 H 0.33 0.91 0.38 -0.55 8.24 9.31 2rl9B1 VAL 114 HA 0.06 0.27 1.11 -0.75 4.13 4.82 2rl9B1 VAL 114 HB 0.17 -0.01 0.17 -0.04 2.12 2.40 2rl9B1 VAL 114 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.72 2rl9B1 VAL 114 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.70 2rl9B1 VAL 115 H -0.03 0.81 0.31 -0.55 8.24 8.79 2rl9B1 VAL 115 HA 0.05 0.22 1.08 -0.75 4.13 4.72 2rl9B1 VAL 115 HB -0.13 -0.05 0.08 -0.04 2.12 1.98 2rl9B1 VAL 115 HG13 -0.17 0.00 -0.35 -0.04 0.97 0.41 2rl9B1 VAL 115 HG23 -0.46 0.02 -0.26 -0.04 0.95 0.21 2rl9B1 MET 116 H -0.01 0.67 0.37 -0.55 8.47 8.96 2rl9B1 MET 116 HA 0.01 0.07 0.78 -0.75 4.52 4.63 2rl9B1 MET 116 HB2 -0.07 -0.02 0.09 -0.04 2.15 2.11 2rl9B1 MET 116 HB3 -0.04 0.07 0.31 -0.04 2.03 2.33 2rl9B1 MET 116 HG2 -0.08 -0.01 -0.03 -0.04 2.63 2.46 2rl9B1 MET 116 HG3 -0.00 -0.03 -0.24 -0.04 2.56 2.24 2rl9B1 MET 116 HE3 -0.51 -0.01 -0.07 -0.04 2.10 1.46 2rl9B1 ILE 117 H 0.09 0.73 0.37 -0.55 8.25 8.89 2rl9B1 ILE 117 HA 0.03 0.28 1.01 -0.75 4.18 4.75 2rl9B1 ILE 117 HB 0.04 -0.07 0.25 -0.04 1.89 2.07 2rl9B1 ILE 117 HG12 0.04 -0.00 -0.24 -0.04 1.49 1.24 2rl9B1 ILE 117 HG13 0.03 0.07 -0.21 -0.04 1.21 1.05 2rl9B1 ILE 117 HG23 0.03 0.01 -0.25 -0.04 0.93 0.67 2rl9B1 ILE 117 HD13 0.06 -0.02 -0.15 -0.04 0.88 0.73 2rl9B1 SER 118 H 0.04 0.45 0.28 -0.55 8.46 8.69 2rl9B1 SER 118 HA 0.14 0.17 0.89 -0.75 4.49 4.93 2rl9B1 SER 118 HB2 0.04 0.00 0.06 -0.04 3.95 4.01 2rl9B1 SER 118 HB3 0.06 0.04 0.06 -0.04 3.93 4.06 2rl9B1 CYS 119 H 0.08 0.43 0.27 -0.55 8.50 8.73 2rl9B1 CYS 119 HA 0.03 0.22 0.47 -0.75 4.58 4.54 2rl9B1 CYS 119 HB2 0.02 0.16 -0.35 -0.04 2.97 2.76 2rl9B1 CYS 119 HB3 0.04 0.01 0.19 -0.04 2.97 3.18 2rl9B1 ASN 120 H 0.02 0.50 -0.02 -0.55 8.53 8.48 2rl9B1 ASN 120 HA 0.06 0.12 0.73 -0.75 4.76 4.92 2rl9B1 ASN 120 HB2 0.06 0.10 -0.17 -0.04 2.88 2.83 2rl9B1 ASN 120 HB3 0.06 -0.01 0.02 -0.04 2.79 2.82 2rl9B1 ASN 120 HD21 0.08 0.02 -0.07 -0.04 7.03 7.01 2rl9B1 ASN 120 HD22 0.06 0.04 -0.08 -0.04 7.74 7.72 2rl9B1 ARG 121 H -0.04 0.22 0.04 -0.55 8.46 8.12 2rl9B1 ARG 121 HA -0.06 0.10 0.39 -0.75 4.34 4.01 2rl9B1 ARG 121 HB2 -0.37 0.01 -0.02 -0.04 1.90 1.48 2rl9B1 ARG 121 HB3 -0.16 0.05 0.06 -0.04 1.80 1.71 2rl9B1 ARG 121 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.55 2rl9B1 ARG 121 HG3 -0.10 0.03 0.02 -0.04 1.67 1.58 2rl9B1 ARG 121 HD2 -0.06 0.03 0.01 -0.04 3.22 3.16 2rl9B1 ARG 121 HD3 -0.05 0.02 0.01 -0.04 3.22 3.16 2rl9B1 HIS 122 H 0.02 -0.01 -0.49 -0.55 8.41 7.38 2rl9B1 HIS 122 HA 0.01 0.16 0.51 -0.75 4.63 4.57 2rl9B1 HIS 122 HB2 0.02 -0.01 -0.07 -0.04 3.26 3.16 2rl9B1 HIS 122 HB3 0.02 0.03 0.04 -0.04 3.20 3.25 2rl9B1 HIS 122 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 2rl9B1 HIS 122 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 2rl9B1 THR 123 H 0.06 0.41 -0.30 -0.55 8.28 7.90 2rl9B1 THR 123 HA 0.06 0.14 0.61 -0.75 4.39 4.44 2rl9B1 THR 123 HB 0.08 0.13 -0.32 -0.04 4.32 4.17 2rl9B1 THR 123 HG23 0.08 -0.03 -0.34 -0.04 1.22 0.89 2rl9B1 LEU 124 H 0.05 0.22 0.13 -0.55 8.37 8.21 2rl9B1 LEU 124 HA 0.03 -0.05 0.46 -0.75 4.35 4.04 2rl9B1 LEU 124 HB2 0.03 0.02 0.14 -0.04 1.64 1.78 2rl9B1 LEU 124 HB3 0.06 0.04 0.13 -0.04 1.64 1.82 2rl9B1 LEU 124 HG 0.06 0.03 -0.17 -0.04 1.64 1.51 2rl9B1 LEU 124 HD13 0.00 -0.03 0.05 -0.04 0.93 0.92 2rl9B1 LEU 124 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 2rl9B1 ALA 125 H 0.09 0.14 -0.19 -0.55 8.40 7.90 2rl9B1 ALA 125 HA 0.05 0.38 0.52 -0.75 4.34 4.54 2rl9B1 ALA 125 HB3 0.20 0.03 -0.03 -0.04 1.41 1.57 2rl9B1 ASP 126 H 0.02 0.56 0.21 -0.55 8.40 8.64 2rl9B1 ASP 126 HA 0.18 0.06 0.41 -0.75 4.63 4.52 2rl9B1 ASP 126 HB2 0.10 0.21 -0.21 -0.04 2.71 2.77 2rl9B1 ASP 126 HB3 0.08 -0.03 -0.17 -0.04 2.70 2.53 2rl9B1 ASN 127 H 0.12 0.17 0.17 -0.55 8.53 8.45 2rl9B1 ASN 127 HA 0.09 0.08 0.34 -0.75 4.76 4.51 2rl9B1 ASN 127 HB2 0.04 0.11 0.07 -0.04 2.88 3.06 2rl9B1 ASN 127 HB3 0.03 0.03 0.18 -0.04 2.79 2.99 2rl9B1 ASN 127 HD21 0.04 0.02 -0.11 -0.04 7.03 6.94 2rl9B1 ASN 127 HD22 0.04 0.01 -0.20 -0.04 7.74 7.56 2rl9B1 PHE 128 H 0.25 0.02 -0.03 -0.55 8.34 8.03 2rl9B1 PHE 128 HA -0.03 0.24 0.63 -0.75 4.62 4.70 2rl9B1 PHE 128 HB2 -0.10 -0.01 0.02 -0.04 3.15 3.02 2rl9B1 PHE 128 HB3 0.15 -0.03 0.16 -0.04 3.06 3.30 2rl9B1 PHE 128 HD2 0.04 0.05 -0.24 -0.04 7.28 7.09 2rl9B1 PHE 128 HE2 -0.26 0.02 -0.22 -0.04 7.38 6.88 2rl9B1 PHE 128 HZ -0.39 -0.05 -0.27 -0.04 7.32 6.57 2rl9B1 ASN 129 H -0.29 0.75 0.46 -0.55 8.53 8.90 2rl9B1 ASN 129 HA -0.26 0.20 0.99 -0.75 4.76 4.93 2rl9B1 ASN 129 HB2 -0.05 -0.01 -0.05 -0.04 2.88 2.73 2rl9B1 ASN 129 HB3 -0.08 0.08 -0.03 -0.04 2.79 2.71 2rl9B1 ASN 129 HD21 -0.06 0.01 -0.02 -0.04 7.03 6.92 2rl9B1 ASN 129 HD22 -0.04 -0.07 0.02 -0.04 7.74 7.61 2rl9B1 PRO 130 HA -0.41 0.09 0.68 -0.51 4.44 4.29 2rl9B1 PRO 130 HB2 -0.07 -0.00 0.00 -0.04 2.28 2.17 2rl9B1 PRO 130 HB3 -0.40 0.02 0.04 -0.04 2.02 1.64 2rl9B1 PRO 130 HG2 0.26 0.01 -0.03 -0.04 2.03 2.23 2rl9B1 PRO 130 HG3 0.08 0.04 -0.04 -0.04 2.03 2.07 2rl9B1 PRO 130 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 2rl9B1 PRO 130 HD3 -0.20 0.24 0.13 -0.04 3.65 3.78 2rl9B1 VAL 131 H -0.45 0.64 0.38 -0.55 8.24 8.26 2rl9B1 VAL 131 HA -0.14 0.23 1.00 -0.75 4.13 4.47 2rl9B1 VAL 131 HB -0.18 -0.07 -0.00 -0.04 2.12 1.83 2rl9B1 VAL 131 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.74 2rl9B1 VAL 131 HG23 -0.14 0.01 -0.21 -0.04 0.95 0.57 2rl9B1 SER 132 H -0.35 0.30 0.36 -0.55 8.46 8.22 2rl9B1 SER 132 HA -0.19 0.12 0.50 -0.75 4.49 4.17 2rl9B1 SER 132 HB2 -0.19 -0.03 0.11 -0.04 3.95 3.79 2rl9B1 SER 132 HB3 -0.15 0.19 -0.18 -0.04 3.93 3.76 2rl9B1 GLU 133 H -0.27 0.29 0.19 -0.55 8.60 8.26 2rl9B1 GLU 133 HA -0.61 0.24 1.05 -0.75 4.29 4.21 2rl9B1 GLU 133 HB2 -0.49 0.02 -0.07 -0.04 2.09 1.50 2rl9B1 GLU 133 HB3 -0.35 -0.02 0.10 -0.04 1.99 1.68 2rl9B1 GLU 133 HG2 -0.65 -0.01 -0.28 -0.04 2.34 1.36 2rl9B1 GLU 133 HG3 -2.01 0.03 -0.06 -0.04 2.34 0.25 2rl9B1 GLU 134 H -0.75 0.83 0.30 -0.55 8.60 8.44 2rl9B1 GLU 134 HA -0.31 0.13 0.94 -0.75 4.29 4.29 2rl9B1 GLU 134 HB2 -0.59 0.03 0.04 -0.04 2.09 1.53 2rl9B1 GLU 134 HB3 -1.10 0.04 0.28 -0.04 1.99 1.16 2rl9B1 GLU 134 HG2 -0.03 0.09 0.02 -0.04 2.34 2.38 2rl9B1 GLU 134 HG3 -0.12 -0.05 -0.02 -0.04 2.34 2.11 2rl9B1 ARG 135 H -0.24 0.29 0.03 -0.55 8.46 7.98 2rl9B1 ARG 135 HA -0.28 0.18 0.87 -0.75 4.34 4.36 2rl9B1 ARG 135 HB2 -0.63 -0.03 0.15 -0.04 1.90 1.36 2rl9B1 ARG 135 HB3 -0.33 0.02 -0.11 -0.04 1.80 1.34 2rl9B1 ARG 135 HG2 -0.28 0.03 -0.06 -0.04 1.67 1.31 2rl9B1 ARG 135 HG3 -0.26 0.03 -0.05 -0.04 1.67 1.35 2rl9B1 ARG 135 HD2 -1.29 0.01 0.01 -0.04 3.22 1.90 2rl9B1 ARG 135 HD3 -0.57 -0.02 -0.02 -0.04 3.22 2.57 2rl9B1 GLY 136 H -0.13 0.11 -0.10 -0.55 8.43 7.77 2rl9B1 GLY 136 HA2 -0.03 0.25 0.92 -0.51 4.01 4.63 2rl9B1 GLY 136 HA3 -0.06 0.03 0.34 -0.51 4.01 3.82 2rl9B1 LYS 137 H -0.07 0.09 -0.16 -0.55 8.42 7.72 2rl9B1 LYS 137 HA -0.02 0.25 0.93 -0.75 4.32 4.72 2rl9B1 LYS 137 HB2 0.01 0.09 -0.10 -0.04 1.87 1.83 2rl9B1 LYS 137 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2rl9B1 LYS 137 HG2 -0.01 0.06 -0.19 -0.04 1.46 1.28 2rl9B1 LYS 137 HG3 -0.01 -0.14 -0.16 -0.04 1.46 1.11 2rl9B1 LYS 137 HD2 0.03 -0.02 0.00 -0.04 1.69 1.67 2rl9B1 LYS 137 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.62 2rl9B1 LYS 137 HE2 0.14 -0.06 -0.00 -0.04 2.99 3.04 2rl9B1 LYS 137 HE3 0.08 0.29 0.00 -0.04 2.99 3.32 2rl9B1 VAL 138 H -0.00 0.19 0.12 -0.55 8.24 8.00 2rl9B1 VAL 138 HA -0.01 0.04 0.47 -0.75 4.13 3.88 2rl9B1 VAL 138 HB 0.00 0.03 0.05 -0.04 2.12 2.16 2rl9B1 VAL 138 HG13 -0.01 0.01 0.00 -0.04 0.97 0.93 2rl9B1 VAL 138 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 2rl9B1 GLN 139 H 0.02 0.17 -0.26 -0.55 8.47 7.85 2rl9B1 GLN 139 HA 0.04 0.18 0.40 -0.75 4.36 4.22 2rl9B1 GLN 139 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 2rl9B1 GLN 139 HB3 0.03 0.15 -0.29 -0.04 2.02 1.87 2rl9B1 GLN 139 HG2 0.02 -0.12 -0.16 -0.04 2.40 2.10 2rl9B1 GLN 139 HG3 0.03 0.05 -0.36 -0.04 2.39 2.07 2rl9B1 GLN 139 HE21 0.02 0.01 -0.05 -0.04 6.97 6.90 2rl9B1 GLN 139 HE22 0.02 0.01 -0.09 -0.04 7.69 7.58 2rl9B1 ASP 140 H 0.08 0.17 0.11 -0.55 8.40 8.21 2rl9B1 ASP 140 HA 0.11 0.08 0.36 -0.75 4.63 4.42 2rl9B1 ASP 140 HB2 0.07 0.14 0.05 -0.04 2.71 2.93 2rl9B1 ASP 140 HB3 0.06 0.01 0.16 -0.04 2.70 2.89 2rl9B1 CYS 141 H 0.15 0.03 -0.07 -0.55 8.50 8.07 2rl9B1 CYS 141 HA 0.12 0.11 0.65 -0.75 4.58 4.70 2rl9B1 CYS 141 HB2 0.16 -0.01 0.02 -0.04 2.97 3.09 2rl9B1 CYS 141 HB3 -0.02 0.18 0.29 -0.04 2.97 3.38 2rl9B1 PHE 142 H -0.25 0.37 0.32 -0.55 8.34 8.23 2rl9B1 PHE 142 HA 0.21 0.06 0.48 -0.75 4.62 4.61 2rl9B1 PHE 142 HB2 0.10 -0.01 -0.05 -0.04 3.15 3.15 2rl9B1 PHE 142 HB3 0.09 0.29 -0.08 -0.04 3.06 3.31 2rl9B1 PHE 142 HD2 0.01 0.11 -0.52 -0.04 7.28 6.83 2rl9B1 PHE 142 HE2 -0.05 0.02 -0.10 -0.04 7.38 7.21 2rl9B1 PHE 142 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.14 2rl9B1 TYR 143 H 0.47 0.62 0.38 -0.55 8.29 9.22 2rl9B1 TYR 143 HA -0.29 0.14 1.11 -0.75 4.56 4.77 2rl9B1 TYR 143 HB2 0.21 0.01 0.24 -0.04 3.06 3.48 2rl9B1 TYR 143 HB3 -0.45 0.04 0.06 -0.04 2.98 2.59 2rl9B1 TYR 143 HD2 -0.05 0.07 0.00 -0.04 7.15 7.13 2rl9B1 TYR 143 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.72 2rl9B1 LEU 144 H -0.40 0.68 0.44 -0.55 8.37 8.54 2rl9B1 LEU 144 HA 0.03 0.39 1.14 -0.75 4.35 5.16 2rl9B1 LEU 144 HB2 -0.03 -0.03 0.04 -0.04 1.64 1.58 2rl9B1 LEU 144 HB3 -0.16 -0.13 0.07 -0.04 1.64 1.38 2rl9B1 LEU 144 HG 0.22 -0.01 -0.03 -0.04 1.64 1.77 2rl9B1 LEU 144 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 2rl9B1 LEU 144 HD23 -0.01 0.09 0.10 -0.04 0.89 1.03 2rl9B1 PHE 145 H 0.06 0.65 0.52 -0.55 8.34 9.02 2rl9B1 PHE 145 HA -0.26 0.12 0.92 -0.75 4.62 4.65 2rl9B1 PHE 145 HB2 -0.23 -0.03 -0.11 -0.04 3.15 2.74 2rl9B1 PHE 145 HB3 -0.57 0.05 -0.09 -0.04 3.06 2.41 2rl9B1 PHE 145 HD2 -0.31 0.09 -0.25 -0.04 7.28 6.77 2rl9B1 PHE 145 HE2 -0.56 -0.01 -0.15 -0.04 7.38 6.62 2rl9B1 PHE 145 HZ -0.33 -0.02 -0.15 -0.04 7.32 6.78 2rl9B1 GLU 146 H -0.15 0.64 0.40 -0.55 8.60 8.94 2rl9B1 GLU 146 HA -0.03 0.29 1.02 -0.75 4.29 4.82 2rl9B1 GLU 146 HB2 -0.07 0.02 0.09 -0.04 2.09 2.09 2rl9B1 GLU 146 HB3 -0.04 0.00 0.16 -0.04 1.99 2.08 2rl9B1 GLU 146 HG2 -0.05 0.03 0.00 -0.04 2.34 2.27 2rl9B1 GLU 146 HG3 -0.08 -0.09 -0.36 -0.04 2.34 1.76 2rl9B1 MET 147 H -0.00 0.53 0.44 -0.55 8.47 8.89 2rl9B1 MET 147 HA 0.00 0.28 0.37 -0.75 4.52 4.43 2rl9B1 MET 147 HB2 -0.02 -0.05 -0.05 -0.04 2.15 2.00 2rl9B1 MET 147 HB3 0.10 -0.01 -0.32 -0.04 2.03 1.75 2rl9B1 MET 147 HG2 0.01 -0.05 -0.20 -0.04 2.63 2.35 2rl9B1 MET 147 HG3 -0.04 0.14 -0.43 -0.04 2.56 2.19 2rl9B1 MET 147 HE3 -1.00 -0.01 -0.11 -0.04 2.10 0.95 2rl9B1 ASP 148 H 0.01 0.66 0.29 -0.55 8.40 8.82 2rl9B1 ASP 148 HA 0.03 0.29 0.89 -0.75 4.63 5.09 2rl9B1 ASP 148 HB2 0.04 0.00 0.02 -0.04 2.71 2.73 2rl9B1 ASP 148 HB3 0.05 -0.06 -0.02 -0.04 2.70 2.63 2rl9B1 SER 149 H 0.03 0.41 0.25 -0.55 8.46 8.60 2rl9B1 SER 149 HA 0.03 0.18 0.21 -0.75 4.49 4.16 2rl9B1 SER 149 HB2 0.01 0.14 0.03 -0.04 3.95 4.09 2rl9B1 SER 149 HB3 0.02 -0.06 -0.15 -0.04 3.93 3.70 2rl9B1 SER 150 H 0.02 0.33 0.26 -0.55 8.46 8.52 2rl9B1 SER 150 HA -0.00 -0.03 0.47 -0.75 4.49 4.18 2rl9B1 SER 150 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.90 2rl9B1 SER 150 HB3 0.00 0.08 -0.03 -0.04 3.93 3.94 2rl9B1 LEU 151 H 0.00 0.15 -0.15 -0.55 8.37 7.83 2rl9B1 LEU 151 HA -0.02 0.12 0.34 -0.75 4.35 4.02 2rl9B1 LEU 151 HB2 -0.01 -0.02 -0.05 -0.04 1.64 1.53 2rl9B1 LEU 151 HB3 -0.03 0.05 -0.04 -0.04 1.64 1.58 2rl9B1 LEU 151 HG -0.01 -0.06 0.07 -0.04 1.64 1.60 2rl9B1 LEU 151 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.84 2rl9B1 LEU 151 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 2rl9B1 ALA 152 H -0.01 0.15 -0.68 -0.55 8.40 7.32 2rl9B1 ALA 152 HA -0.06 0.12 0.29 -0.75 4.34 3.94 2rl9B1 ALA 152 HB3 0.01 -0.01 -0.31 -0.04 1.41 1.06 2rl9B1 CYS 153 H -0.02 0.37 -0.62 -0.55 8.50 7.68 2rl9B1 CYS 153 HA -0.02 0.09 0.69 -0.75 4.58 4.58 2rl9B1 CYS 153 HB2 -0.02 0.16 -0.00 -0.04 2.97 3.06 2rl9B1 CYS 153 HB3 -0.02 -0.12 0.05 -0.04 2.97 2.84 2rl9B1 SER 154 H -0.02 0.11 0.09 -0.55 8.46 8.08 2rl9B1 SER 154 HA -0.04 0.24 0.63 -0.75 4.49 4.57 2rl9B1 SER 154 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.97 2rl9B1 SER 154 HB3 -0.04 -0.06 0.08 -0.04 3.93 3.88