============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 2 1.040 -11.672 17.109 1.619 -99.200 -91.000 TRP6 2 1.020 -13.638 18.462 1.882 -99.200 -91.000 HIS 19 0.900 -9.718 1.543 -9.065 -99.200 -91.000 PHE 20 1.000 -9.687 -0.755 1.185 -99.200 -91.000 PHE 29 1.000 -2.676 -4.736 2.419 -99.200 -91.000 HIS 48 0.900 0.714 -12.161 3.974 -99.200 -91.000 HIS 54 0.900 4.611 7.990 9.371 -99.200 -91.000 HIS 61 0.900 5.141 -0.366 10.106 -99.200 -91.000 PHE 63 1.000 1.974 -6.729 11.179 -99.200 -91.000 HIS 84 0.900 2.292 7.571 -7.423 -99.200 -91.000 PHE 95 1.000 -4.115 -5.803 -2.143 -99.200 -91.000 TYR 97 0.840 1.551 4.968 -1.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r21A20 MET 1 H -0.52 0.00 0.20 -0.55 8.47 7.60 1r21A20 MET 1 HA -1.10 -0.07 0.16 -0.75 4.52 2.76 1r21A20 MET 1 HB2 -0.24 0.00 0.00 -0.04 2.15 1.87 1r21A20 MET 1 HB3 -0.25 -0.05 0.03 -0.04 2.03 1.71 1r21A20 MET 1 HG2 -0.29 -0.01 0.04 -0.04 2.63 2.33 1r21A20 MET 1 HG3 -0.18 0.03 0.03 -0.04 2.56 2.40 1r21A20 MET 1 HE3 -0.10 0.00 0.00 -0.04 2.10 1.96 1r21A20 TRP 2 H -0.40 0.10 -0.06 -0.55 7.97 7.07 1r21A20 TRP 2 HA -0.00 0.16 0.59 -0.75 4.62 4.61 1r21A20 TRP 2 HB2 0.00 -0.00 0.16 -0.04 3.23 3.35 1r21A20 TRP 2 HB3 -0.00 0.08 0.05 -0.04 3.23 3.32 1r21A20 TRP 2 HD1 0.00 0.01 -0.03 -0.04 7.22 7.16 1r21A20 TRP 2 HE1 0.00 0.01 -0.03 -0.04 10.20 10.14 1r21A20 TRP 2 HE3 -0.00 0.06 -0.09 -0.04 7.59 7.52 1r21A20 TRP 2 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 1r21A20 TRP 2 HZ3 -0.00 -0.00 -0.03 -0.04 7.13 7.06 1r21A20 TRP 2 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 1r21A20 PRO 3 HA 0.12 0.04 0.49 -0.51 4.44 4.58 1r21A20 PRO 3 HB2 0.05 0.05 0.07 -0.04 2.28 2.41 1r21A20 PRO 3 HB3 0.03 0.07 0.12 -0.04 2.02 2.19 1r21A20 PRO 3 HG2 0.03 0.05 0.04 -0.04 2.03 2.10 1r21A20 PRO 3 HG3 -0.02 0.08 0.01 -0.04 2.03 2.06 1r21A20 PRO 3 HD2 0.04 0.16 0.01 -0.04 3.68 3.86 1r21A20 PRO 3 HD3 -0.04 0.03 -0.01 -0.04 3.65 3.59 1r21A20 THR 4 H 0.09 0.12 0.20 -0.55 8.28 8.14 1r21A20 THR 4 HA 0.05 0.23 0.82 -0.75 4.39 4.74 1r21A20 THR 4 HB 0.02 0.19 0.16 -0.04 4.32 4.65 1r21A20 THR 4 HG23 0.05 0.02 -0.08 -0.04 1.22 1.18 1r21A20 ARG 5 H 0.07 0.04 -0.03 -0.55 8.46 8.00 1r21A20 ARG 5 HA 0.11 0.27 1.10 -0.75 4.34 5.06 1r21A20 ARG 5 HB2 0.11 -0.04 0.11 -0.04 1.90 2.03 1r21A20 ARG 5 HB3 0.20 0.05 -0.00 -0.04 1.80 2.02 1r21A20 ARG 5 HG2 0.15 0.02 -0.05 -0.04 1.67 1.75 1r21A20 ARG 5 HG3 0.09 -0.14 -0.26 -0.04 1.67 1.32 1r21A20 ARG 5 HD2 0.19 0.01 -0.11 -0.04 3.22 3.26 1r21A20 ARG 5 HD3 0.14 0.03 -0.10 -0.04 3.22 3.24 1r21A20 ARG 6 H 0.14 0.54 0.31 -0.55 8.46 8.90 1r21A20 ARG 6 HA 0.11 0.10 0.83 -0.75 4.34 4.62 1r21A20 ARG 6 HB2 0.05 -0.01 -0.09 -0.04 1.90 1.81 1r21A20 ARG 6 HB3 0.09 0.01 -0.10 -0.04 1.80 1.76 1r21A20 ARG 6 HG2 0.05 -0.04 -0.04 -0.04 1.67 1.60 1r21A20 ARG 6 HG3 0.06 -0.04 -0.81 -0.04 1.67 0.83 1r21A20 ARG 6 HD2 0.08 -0.02 -0.13 -0.04 3.22 3.10 1r21A20 ARG 6 HD3 0.05 0.03 -0.13 -0.04 3.22 3.13 1r21A20 LEU 7 H 0.21 0.59 0.25 -0.55 8.37 8.87 1r21A20 LEU 7 HA 0.26 0.29 1.13 -0.75 4.35 5.27 1r21A20 LEU 7 HB2 0.43 0.14 0.19 -0.04 1.64 2.35 1r21A20 LEU 7 HB3 0.37 -0.02 0.02 -0.04 1.64 1.96 1r21A20 LEU 7 HG 0.25 -0.08 -0.23 -0.04 1.64 1.54 1r21A20 LEU 7 HD13 0.24 -0.00 -0.12 -0.04 0.93 1.01 1r21A20 LEU 7 HD23 0.29 0.04 -0.04 -0.04 0.89 1.13 1r21A20 VAL 8 H 0.20 0.43 0.33 -0.55 8.24 8.64 1r21A20 VAL 8 HA 0.20 0.21 1.04 -0.75 4.13 4.82 1r21A20 VAL 8 HB 0.04 -0.05 0.05 -0.04 2.12 2.12 1r21A20 VAL 8 HG13 0.07 0.02 -0.22 -0.04 0.97 0.81 1r21A20 VAL 8 HG23 -0.18 0.01 -0.19 -0.04 0.95 0.55 1r21A20 THR 9 H 0.09 0.50 0.15 -0.55 8.28 8.47 1r21A20 THR 9 HA -0.37 0.21 1.04 -0.75 4.39 4.52 1r21A20 THR 9 HB -0.10 0.07 0.17 -0.04 4.32 4.41 1r21A20 THR 9 HG23 -0.43 0.03 -0.06 -0.04 1.22 0.72 1r21A20 ILE 10 H -0.16 0.20 0.00 -0.55 8.25 7.74 1r21A20 ILE 10 HA -0.04 -0.01 0.52 -0.75 4.18 3.90 1r21A20 ILE 10 HB -0.06 -0.07 0.01 -0.04 1.89 1.73 1r21A20 ILE 10 HG12 -0.01 0.02 -0.14 -0.04 1.49 1.32 1r21A20 ILE 10 HG13 -0.02 -0.06 -0.17 -0.04 1.21 0.92 1r21A20 ILE 10 HG23 -0.02 0.06 -0.19 -0.04 0.93 0.73 1r21A20 ILE 10 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 1r21A20 LYS 11 H -0.03 0.23 0.17 -0.55 8.42 8.24 1r21A20 LYS 11 HA -0.05 0.11 0.59 -0.75 4.32 4.21 1r21A20 LYS 11 HB2 -0.02 0.15 0.10 -0.04 1.87 2.06 1r21A20 LYS 11 HB3 -0.02 -0.21 0.22 -0.04 1.79 1.73 1r21A20 LYS 11 HG2 -0.03 0.06 0.06 -0.04 1.46 1.51 1r21A20 LYS 11 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1r21A20 LYS 11 HD2 -0.03 -0.05 0.06 -0.04 1.69 1.62 1r21A20 LYS 11 HD3 -0.05 0.05 -0.07 -0.04 1.68 1.56 1r21A20 LYS 11 HE2 -0.04 0.07 0.04 -0.04 2.99 3.02 1r21A20 LYS 11 HE3 -0.02 -0.02 0.06 -0.04 2.99 2.97 1r21A20 ARG 12 H -0.02 0.07 0.15 -0.55 8.46 8.11 1r21A20 ARG 12 HA -0.02 0.12 0.38 -0.75 4.34 4.07 1r21A20 ARG 12 HB2 -0.01 0.02 0.14 -0.04 1.90 2.01 1r21A20 ARG 12 HB3 -0.01 -0.07 0.12 -0.04 1.80 1.80 1r21A20 ARG 12 HG2 -0.01 -0.01 -0.17 -0.04 1.67 1.45 1r21A20 ARG 12 HG3 -0.01 0.04 0.04 -0.04 1.67 1.70 1r21A20 ARG 12 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1r21A20 ARG 12 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.13 1r21A20 SER 13 H -0.01 -0.02 -0.09 -0.55 8.46 7.80 1r21A20 SER 13 HA -0.01 0.11 0.50 -0.75 4.49 4.34 1r21A20 SER 13 HB2 -0.00 0.05 0.07 -0.04 3.95 4.02 1r21A20 SER 13 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 1r21A20 GLY 14 H -0.00 0.12 0.12 -0.55 8.43 8.12 1r21A20 GLY 14 HA2 -0.00 0.15 0.27 -0.51 4.01 3.92 1r21A20 GLY 14 HA3 -0.00 -0.01 0.30 -0.51 4.01 3.79 1r21A20 VAL 15 H -0.00 -0.17 -1.28 -0.55 8.24 6.24 1r21A20 VAL 15 HA 0.01 0.05 0.57 -0.75 4.13 4.01 1r21A20 VAL 15 HB 0.00 -0.02 -0.05 -0.04 2.12 2.01 1r21A20 VAL 15 HG13 0.01 0.06 -0.05 -0.04 0.97 0.96 1r21A20 VAL 15 HG23 0.00 -0.03 -0.08 -0.04 0.95 0.81 1r21A20 ASP 16 H 0.02 0.08 0.15 -0.55 8.40 8.10 1r21A20 ASP 16 HA 0.03 0.02 0.41 -0.75 4.63 4.33 1r21A20 ASP 16 HB2 0.07 -0.05 0.11 -0.04 2.71 2.80 1r21A20 ASP 16 HB3 0.12 0.12 -0.03 -0.04 2.70 2.86 1r21A20 GLY 17 H 0.04 0.18 0.17 -0.55 8.43 8.27 1r21A20 GLY 17 HA2 0.01 0.10 0.76 -0.51 4.01 4.36 1r21A20 GLY 17 HA3 0.00 0.08 0.43 -0.51 4.01 4.01 1r21A20 PRO 18 HA -0.22 0.01 0.43 -0.51 4.44 4.15 1r21A20 PRO 18 HB2 0.03 0.05 0.03 -0.04 2.28 2.35 1r21A20 PRO 18 HB3 -0.04 0.03 0.15 -0.04 2.02 2.12 1r21A20 PRO 18 HG2 -0.00 0.03 0.11 -0.04 2.03 2.13 1r21A20 PRO 18 HG3 -0.03 0.03 0.11 -0.04 2.03 2.10 1r21A20 PRO 18 HD2 -0.01 0.13 0.23 -0.04 3.68 3.99 1r21A20 PRO 18 HD3 -0.02 0.09 0.25 -0.04 3.65 3.94 1r21A20 HIS 19 H -0.28 0.08 0.23 -0.55 8.41 7.89 1r21A20 HIS 19 HA 0.12 0.14 0.99 -0.75 4.63 5.12 1r21A20 HIS 19 HB2 0.06 -0.03 -0.00 -0.04 3.26 3.25 1r21A20 HIS 19 HB3 0.09 0.01 0.02 -0.04 3.20 3.28 1r21A20 HIS 19 HD2 0.04 -0.01 -0.03 -0.04 6.97 6.92 1r21A20 HIS 19 HE1 0.03 0.03 -0.08 -0.04 7.75 7.68 1r21A20 PHE 20 H 0.33 0.97 0.38 -0.55 8.34 9.47 1r21A20 PHE 20 HA 0.07 0.21 0.98 -0.75 4.62 5.13 1r21A20 PHE 20 HB2 0.11 0.02 -0.12 -0.04 3.15 3.12 1r21A20 PHE 20 HB3 0.13 -0.08 0.14 -0.04 3.06 3.20 1r21A20 PHE 20 HD2 0.02 -0.08 -0.06 -0.04 7.28 7.13 1r21A20 PHE 20 HE2 -0.05 -0.09 0.02 -0.04 7.38 7.22 1r21A20 PHE 20 HZ -0.06 -0.08 0.11 -0.04 7.32 7.25 1r21A20 PRO 21 HA -0.04 0.05 0.59 -0.51 4.44 4.53 1r21A20 PRO 21 HB2 -0.13 0.06 -0.06 -0.04 2.28 2.10 1r21A20 PRO 21 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 1r21A20 PRO 21 HG2 -0.32 0.01 0.05 -0.04 2.03 1.72 1r21A20 PRO 21 HG3 -0.13 0.05 0.05 -0.04 2.03 1.95 1r21A20 PRO 21 HD2 -0.49 0.13 0.25 -0.04 3.68 3.52 1r21A20 PRO 21 HD3 -0.09 0.16 0.06 -0.04 3.65 3.74 1r21A20 LEU 22 H -0.03 0.26 0.16 -0.55 8.37 8.21 1r21A20 LEU 22 HA 0.00 0.07 0.48 -0.75 4.35 4.15 1r21A20 LEU 22 HB2 0.03 -0.02 0.15 -0.04 1.64 1.76 1r21A20 LEU 22 HB3 0.03 0.11 -0.03 -0.04 1.64 1.71 1r21A20 LEU 22 HG 0.10 -0.03 -0.09 -0.04 1.64 1.58 1r21A20 LEU 22 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 1r21A20 LEU 22 HD23 0.13 0.03 -0.12 -0.04 0.89 0.90 1r21A20 SER 23 H -0.21 0.40 0.24 -0.55 8.46 8.35 1r21A20 SER 23 HA -0.10 0.03 0.35 -0.75 4.49 4.02 1r21A20 SER 23 HB2 -0.04 -0.02 0.15 -0.04 3.95 4.00 1r21A20 SER 23 HB3 -0.06 -0.03 0.03 -0.04 3.93 3.84 1r21A20 LEU 24 H 0.02 0.10 -0.10 -0.55 8.37 7.84 1r21A20 LEU 24 HA -0.01 0.20 0.89 -0.75 4.35 4.68 1r21A20 LEU 24 HB2 0.03 0.13 0.06 -0.04 1.64 1.81 1r21A20 LEU 24 HB3 0.01 -0.11 0.10 -0.04 1.64 1.60 1r21A20 LEU 24 HG 0.00 -0.08 -0.29 -0.04 1.64 1.24 1r21A20 LEU 24 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1r21A20 LEU 24 HD23 -0.01 0.05 -0.01 -0.04 0.89 0.88 1r21A20 SER 25 H -0.00 0.15 0.12 -0.55 8.46 8.18 1r21A20 SER 25 HA 0.01 0.10 0.36 -0.75 4.49 4.20 1r21A20 SER 25 HB2 -0.02 0.04 0.09 -0.04 3.95 4.01 1r21A20 SER 25 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 1r21A20 THR 26 H 0.01 0.02 -0.29 -0.55 8.28 7.47 1r21A20 THR 26 HA 0.04 0.21 0.94 -0.75 4.39 4.82 1r21A20 THR 26 HB 0.04 0.02 -0.11 -0.04 4.32 4.24 1r21A20 THR 26 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 1r21A20 CYS 27 H 0.08 0.87 0.22 -0.55 8.50 9.13 1r21A20 CYS 27 HA 0.04 0.11 0.87 -0.75 4.58 4.85 1r21A20 CYS 27 HB2 0.09 0.20 0.14 -0.04 2.97 3.36 1r21A20 CYS 27 HB3 0.12 -0.16 0.03 -0.04 2.97 2.92 1r21A20 LEU 28 H -0.04 0.14 0.27 -0.55 8.37 8.19 1r21A20 LEU 28 HA 0.21 0.19 1.07 -0.75 4.35 5.07 1r21A20 LEU 28 HB2 0.07 0.03 -0.10 -0.04 1.64 1.60 1r21A20 LEU 28 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 1r21A20 LEU 28 HG 0.03 0.09 -0.37 -0.04 1.64 1.35 1r21A20 LEU 28 HD13 0.14 -0.00 0.00 -0.04 0.93 1.03 1r21A20 LEU 28 HD23 -0.02 0.02 -0.24 -0.04 0.89 0.61 1r21A20 PHE 29 H 0.40 0.72 0.41 -0.55 8.34 9.31 1r21A20 PHE 29 HA -0.16 0.33 0.83 -0.75 4.62 4.87 1r21A20 PHE 29 HB2 0.00 -0.06 0.14 -0.04 3.15 3.20 1r21A20 PHE 29 HB3 -0.12 -0.04 -0.01 -0.04 3.06 2.86 1r21A20 PHE 29 HD2 -0.38 0.06 -0.13 -0.04 7.28 6.79 1r21A20 PHE 29 HE2 -1.16 -0.01 -0.21 -0.04 7.38 5.96 1r21A20 PHE 29 HZ -0.29 0.01 -0.19 -0.04 7.32 6.81 1r21A20 GLY 30 H -0.00 0.37 0.22 -0.55 8.43 8.47 1r21A20 GLY 30 HA2 0.07 0.05 0.40 -0.51 4.01 4.02 1r21A20 GLY 30 HA3 0.06 0.39 0.95 -0.51 4.01 4.89 1r21A20 ARG 31 H 0.03 0.20 0.02 -0.55 8.46 8.16 1r21A20 ARG 31 HA 0.00 0.17 0.44 -0.75 4.34 4.19 1r21A20 ARG 31 HB2 0.01 -0.10 0.07 -0.04 1.90 1.84 1r21A20 ARG 31 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 1r21A20 ARG 31 HG2 0.01 0.06 0.16 -0.04 1.67 1.86 1r21A20 ARG 31 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 1r21A20 ARG 31 HD2 0.01 0.01 -0.45 -0.04 3.22 2.75 1r21A20 ARG 31 HD3 0.02 0.06 -0.02 -0.04 3.22 3.23 1r21A20 GLY 32 H 0.00 -0.04 -0.10 -0.55 8.43 7.74 1r21A20 GLY 32 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 1r21A20 GLY 32 HA3 -0.01 0.00 0.24 -0.51 4.01 3.73 1r21A20 ILE 33 H -0.01 0.06 0.17 -0.55 8.25 7.93 1r21A20 ILE 33 HA -0.01 0.23 0.47 -0.75 4.18 4.11 1r21A20 ILE 33 HB -0.01 0.00 0.14 -0.04 1.89 1.99 1r21A20 ILE 33 HG12 -0.00 0.02 -0.12 -0.04 1.49 1.35 1r21A20 ILE 33 HG13 -0.00 0.06 0.07 -0.04 1.21 1.30 1r21A20 ILE 33 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1r21A20 ILE 33 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.82 1r21A20 GLU 34 H -0.01 -0.03 -0.16 -0.55 8.60 7.86 1r21A20 GLU 34 HA -0.01 0.07 0.25 -0.75 4.29 3.85 1r21A20 GLU 34 HB2 -0.02 0.02 -0.03 -0.04 2.09 2.02 1r21A20 GLU 34 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.94 1r21A20 GLU 34 HG2 -0.02 -0.16 -0.11 -0.04 2.34 2.00 1r21A20 GLU 34 HG3 -0.02 0.12 -0.37 -0.04 2.34 2.02 1r21A20 CYS 35 H -0.03 0.13 -1.06 -0.55 8.50 6.99 1r21A20 CYS 35 HA -0.04 -0.16 0.23 -0.75 4.58 3.84 1r21A20 CYS 35 HB2 -0.07 0.25 -0.17 -0.04 2.97 2.95 1r21A20 CYS 35 HB3 -0.10 -0.08 -0.52 -0.04 2.97 2.23 1r21A20 ASP 36 H -0.08 -0.07 0.34 -0.55 8.40 8.05 1r21A20 ASP 36 HA 0.05 0.10 0.46 -0.75 4.63 4.49 1r21A20 ASP 36 HB2 -0.07 -0.38 0.36 -0.04 2.71 2.57 1r21A20 ASP 36 HB3 0.20 0.01 0.08 -0.04 2.70 2.95 1r21A20 ILE 37 H -0.46 0.80 -0.05 -0.55 8.25 7.99 1r21A20 ILE 37 HA -0.95 0.19 0.82 -0.75 4.18 3.49 1r21A20 ILE 37 HB -1.73 -0.10 0.06 -0.04 1.89 0.07 1r21A20 ILE 37 HG12 -0.85 -0.11 -0.31 -0.04 1.49 0.18 1r21A20 ILE 37 HG13 -1.68 -0.08 -0.25 -0.04 1.21 -0.84 1r21A20 ILE 37 HG23 -0.95 -0.00 -0.13 -0.04 0.93 -0.19 1r21A20 ILE 37 HD13 -0.79 0.02 -0.14 -0.04 0.88 -0.07 1r21A20 ARG 38 H -0.24 0.30 -0.21 -0.55 8.46 7.75 1r21A20 ARG 38 HA -0.09 0.35 0.46 -0.75 4.34 4.31 1r21A20 ARG 38 HB2 -0.05 0.21 0.08 -0.04 1.90 2.09 1r21A20 ARG 38 HB3 -0.04 -0.11 0.09 -0.04 1.80 1.70 1r21A20 ARG 38 HG2 -0.01 -0.16 -0.39 -0.04 1.67 1.06 1r21A20 ARG 38 HG3 -0.02 0.26 -0.01 -0.04 1.67 1.85 1r21A20 ARG 38 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.20 1r21A20 ARG 38 HD3 -0.00 -0.09 -0.05 -0.04 3.22 3.04 1r21A20 ILE 39 H -0.02 0.33 -0.06 -0.55 8.25 7.96 1r21A20 ILE 39 HA 0.05 0.18 0.84 -0.75 4.18 4.50 1r21A20 ILE 39 HB 0.04 -0.10 0.04 -0.04 1.89 1.83 1r21A20 ILE 39 HG12 0.28 0.06 -0.19 -0.04 1.49 1.60 1r21A20 ILE 39 HG13 -0.00 0.28 -0.23 -0.04 1.21 1.22 1r21A20 ILE 39 HG23 0.07 -0.03 -0.19 -0.04 0.93 0.74 1r21A20 ILE 39 HD13 0.19 -0.05 -0.07 -0.04 0.88 0.91 1r21A20 GLN 40 H 0.02 0.22 0.01 -0.55 8.47 8.18 1r21A20 GLN 40 HA 0.01 0.14 0.65 -0.75 4.36 4.40 1r21A20 GLN 40 HB2 0.01 0.00 0.20 -0.04 2.15 2.32 1r21A20 GLN 40 HB3 0.01 0.00 0.09 -0.04 2.02 2.07 1r21A20 GLN 40 HG2 0.01 0.04 -0.09 -0.04 2.40 2.31 1r21A20 GLN 40 HG3 0.01 0.02 -0.12 -0.04 2.39 2.25 1r21A20 GLN 40 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1r21A20 GLN 40 HE22 0.01 -0.02 0.04 -0.04 7.69 7.67 1r21A20 LEU 41 H 0.01 0.41 -0.07 -0.55 8.37 8.18 1r21A20 LEU 41 HA 0.01 0.19 0.64 -0.75 4.35 4.43 1r21A20 LEU 41 HB2 0.01 0.00 -0.40 -0.04 1.64 1.21 1r21A20 LEU 41 HB3 -0.00 -0.22 -0.01 -0.04 1.64 1.38 1r21A20 LEU 41 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 1r21A20 LEU 41 HD13 0.01 0.05 0.05 -0.04 0.93 1.00 1r21A20 LEU 41 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.76 1r21A20 PRO 42 HA 0.01 0.07 0.35 -0.51 4.44 4.37 1r21A20 PRO 42 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1r21A20 PRO 42 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 1r21A20 PRO 42 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 1r21A20 PRO 42 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1r21A20 PRO 42 HD2 0.01 0.11 0.18 -0.04 3.68 3.93 1r21A20 PRO 42 HD3 0.01 0.16 0.08 -0.04 3.65 3.86 1r21A20 VAL 43 H 0.01 0.04 -0.31 -0.55 8.24 7.43 1r21A20 VAL 43 HA 0.03 0.08 0.37 -0.75 4.13 3.85 1r21A20 VAL 43 HB 0.02 0.03 -0.01 -0.04 2.12 2.11 1r21A20 VAL 43 HG13 0.01 0.00 -0.01 -0.04 0.97 0.93 1r21A20 VAL 43 HG23 -0.00 -0.03 -0.11 -0.04 0.95 0.77 1r21A20 VAL 44 H -0.00 0.13 -0.26 -0.55 8.24 7.56 1r21A20 VAL 44 HA -0.11 -0.03 0.50 -0.75 4.13 3.74 1r21A20 VAL 44 HB -0.02 0.17 0.10 -0.04 2.12 2.33 1r21A20 VAL 44 HG13 -0.10 0.01 -0.03 -0.04 0.97 0.81 1r21A20 VAL 44 HG23 -0.11 -0.03 -0.02 -0.04 0.95 0.76 1r21A20 SER 45 H 0.42 0.05 0.21 -0.55 8.46 8.59 1r21A20 SER 45 HA 0.09 0.24 0.63 -0.75 4.49 4.70 1r21A20 SER 45 HB2 0.13 0.12 0.10 -0.04 3.95 4.26 1r21A20 SER 45 HB3 0.26 -0.01 0.09 -0.04 3.93 4.23 1r21A20 LYS 46 H 0.04 0.22 0.18 -0.55 8.42 8.31 1r21A20 LYS 46 HA 0.03 -0.18 0.55 -0.75 4.32 3.97 1r21A20 LYS 46 HB2 -0.00 0.03 0.15 -0.04 1.87 2.00 1r21A20 LYS 46 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 1r21A20 LYS 46 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 1r21A20 LYS 46 HG3 0.02 0.05 0.13 -0.04 1.46 1.61 1r21A20 LYS 46 HD2 -0.00 0.03 0.04 -0.04 1.69 1.72 1r21A20 LYS 46 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1r21A20 LYS 46 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1r21A20 LYS 46 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 1r21A20 GLN 47 H 0.02 0.05 -0.19 -0.55 8.47 7.80 1r21A20 GLN 47 HA 0.01 0.35 0.88 -0.75 4.36 4.84 1r21A20 GLN 47 HB2 -0.18 -0.01 0.10 -0.04 2.15 2.02 1r21A20 GLN 47 HB3 -0.49 0.06 0.09 -0.04 2.02 1.63 1r21A20 GLN 47 HG2 -0.09 -0.16 -0.25 -0.04 2.40 1.87 1r21A20 GLN 47 HG3 -0.20 0.04 -0.06 -0.04 2.39 2.13 1r21A20 GLN 47 HE21 -0.05 -0.12 -0.22 -0.04 6.97 6.54 1r21A20 GLN 47 HE22 -0.05 -0.01 -0.18 -0.04 7.69 7.42 1r21A20 HIS 48 H 0.21 0.46 -0.41 -0.55 8.41 8.13 1r21A20 HIS 48 HA 0.10 -0.03 0.45 -0.75 4.63 4.40 1r21A20 HIS 48 HB2 0.07 0.14 0.10 -0.04 3.26 3.53 1r21A20 HIS 48 HB3 0.09 0.03 -0.02 -0.04 3.20 3.25 1r21A20 HIS 48 HD2 -0.05 -0.01 -0.13 -0.04 6.97 6.73 1r21A20 HIS 48 HE1 0.02 0.10 0.09 -0.04 7.75 7.92 1r21A20 CYS 49 H 0.31 0.34 0.02 -0.55 8.50 8.62 1r21A20 CYS 49 HA 0.10 0.16 0.46 -0.75 4.58 4.55 1r21A20 CYS 49 HB2 -0.22 -0.01 -0.09 -0.04 2.97 2.62 1r21A20 CYS 49 HB3 -0.10 0.10 0.08 -0.04 2.97 3.00 1r21A20 LYS 50 H -0.01 0.17 0.00 -0.55 8.42 8.03 1r21A20 LYS 50 HA 0.39 0.16 0.98 -0.75 4.32 5.10 1r21A20 LYS 50 HB2 0.22 0.15 -0.09 -0.04 1.87 2.10 1r21A20 LYS 50 HB3 0.36 -0.06 -0.15 -0.04 1.79 1.90 1r21A20 LYS 50 HG2 0.38 0.14 0.03 -0.04 1.46 1.97 1r21A20 LYS 50 HG3 0.23 -0.08 -0.12 -0.04 1.46 1.45 1r21A20 LYS 50 HD2 0.27 0.01 -0.09 -0.04 1.69 1.85 1r21A20 LYS 50 HD3 0.16 -0.01 -0.20 -0.04 1.68 1.59 1r21A20 LYS 50 HE2 0.15 -0.01 -0.18 -0.04 2.99 2.91 1r21A20 LYS 50 HE3 0.35 -0.00 -0.13 -0.04 2.99 3.18 1r21A20 ILE 51 H 0.26 0.80 0.32 -0.55 8.25 9.08 1r21A20 ILE 51 HA 0.04 0.24 1.07 -0.75 4.18 4.78 1r21A20 ILE 51 HB 0.16 -0.04 0.13 -0.04 1.89 2.09 1r21A20 ILE 51 HG12 -0.05 0.02 -0.22 -0.04 1.49 1.20 1r21A20 ILE 51 HG13 0.07 -0.11 -0.31 -0.04 1.21 0.82 1r21A20 ILE 51 HG23 -0.09 0.01 -0.22 -0.04 0.93 0.59 1r21A20 ILE 51 HD13 0.15 -0.00 -0.18 -0.04 0.88 0.81 1r21A20 GLU 52 H 0.12 1.06 0.48 -0.55 8.60 9.71 1r21A20 GLU 52 HA 0.06 0.08 0.81 -0.75 4.29 4.48 1r21A20 GLU 52 HB2 0.19 -0.02 0.00 -0.04 2.09 2.22 1r21A20 GLU 52 HB3 0.25 -0.05 0.04 -0.04 1.99 2.20 1r21A20 GLU 52 HG2 -0.07 0.12 -0.17 -0.04 2.34 2.18 1r21A20 GLU 52 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.31 1r21A20 ILE 53 H -0.02 0.23 0.27 -0.55 8.25 8.18 1r21A20 ILE 53 HA 0.03 0.15 1.16 -0.75 4.18 4.76 1r21A20 ILE 53 HB 0.01 0.15 0.12 -0.04 1.89 2.12 1r21A20 ILE 53 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.41 1r21A20 ILE 53 HG13 0.05 0.14 0.05 -0.04 1.21 1.41 1r21A20 ILE 53 HG23 -0.02 -0.05 0.02 -0.04 0.93 0.85 1r21A20 ILE 53 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.69 1r21A20 HIS 54 H 0.14 1.08 0.43 -0.55 8.41 9.52 1r21A20 HIS 54 HA 0.03 0.22 0.90 -0.75 4.63 5.02 1r21A20 HIS 54 HB2 0.03 0.06 0.04 -0.04 3.26 3.36 1r21A20 HIS 54 HB3 0.03 -0.15 0.14 -0.04 3.20 3.18 1r21A20 HIS 54 HD2 0.04 0.00 -0.35 -0.04 6.97 6.62 1r21A20 HIS 54 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 1r21A20 GLU 55 H 0.18 0.14 0.13 -0.55 8.60 8.51 1r21A20 GLU 55 HA 0.06 0.08 0.36 -0.75 4.29 4.04 1r21A20 GLU 55 HB2 0.08 -0.08 0.12 -0.04 2.09 2.18 1r21A20 GLU 55 HB3 0.06 0.06 0.03 -0.04 1.99 2.10 1r21A20 GLU 55 HG2 0.05 0.04 0.09 -0.04 2.34 2.48 1r21A20 GLU 55 HG3 0.10 -0.05 0.14 -0.04 2.34 2.50 1r21A20 GLN 56 H 0.10 -0.02 -0.27 -0.55 8.47 7.74 1r21A20 GLN 56 HA 0.08 0.23 0.66 -0.75 4.36 4.58 1r21A20 GLN 56 HB2 0.06 0.01 0.18 -0.04 2.15 2.36 1r21A20 GLN 56 HB3 0.05 0.06 -0.13 -0.04 2.02 1.97 1r21A20 GLN 56 HG2 0.06 -0.11 -0.08 -0.04 2.40 2.23 1r21A20 GLN 56 HG3 0.06 0.01 -0.09 -0.04 2.39 2.33 1r21A20 GLN 56 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 1r21A20 GLN 56 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1r21A20 GLU 57 H 0.14 0.19 -0.14 -0.55 8.60 8.24 1r21A20 GLU 57 HA 0.18 0.21 0.78 -0.75 4.29 4.70 1r21A20 GLU 57 HB2 0.07 -0.11 -0.07 -0.04 2.09 1.94 1r21A20 GLU 57 HB3 0.07 0.09 -0.01 -0.04 1.99 2.09 1r21A20 GLU 57 HG2 0.07 -0.07 -0.65 -0.04 2.34 1.65 1r21A20 GLU 57 HG3 0.03 -0.01 -0.10 -0.04 2.34 2.22 1r21A20 ALA 58 H 0.14 0.26 0.18 -0.55 8.40 8.43 1r21A20 ALA 58 HA -0.04 0.27 1.10 -0.75 4.34 4.92 1r21A20 ALA 58 HB3 -0.77 0.00 -0.02 -0.04 1.41 0.59 1r21A20 ILE 59 H 0.03 1.23 0.40 -0.55 8.25 9.36 1r21A20 ILE 59 HA -0.07 0.14 1.11 -0.75 4.18 4.61 1r21A20 ILE 59 HB 0.19 -0.02 -0.03 -0.04 1.89 1.99 1r21A20 ILE 59 HG12 -0.06 -0.00 -0.16 -0.04 1.49 1.22 1r21A20 ILE 59 HG13 -0.05 0.00 -0.07 -0.04 1.21 1.05 1r21A20 ILE 59 HG23 -0.26 0.01 -0.19 -0.04 0.93 0.45 1r21A20 ILE 59 HD13 0.04 0.04 -0.52 -0.04 0.88 0.40 1r21A20 LEU 60 H -0.19 0.66 0.38 -0.55 8.37 8.67 1r21A20 LEU 60 HA -0.10 0.33 1.08 -0.75 4.35 4.90 1r21A20 LEU 60 HB2 -0.13 -0.01 -0.05 -0.04 1.64 1.41 1r21A20 LEU 60 HB3 -0.17 0.03 0.15 -0.04 1.64 1.61 1r21A20 LEU 60 HG -0.21 -0.10 -0.23 -0.04 1.64 1.05 1r21A20 LEU 60 HD13 -0.20 -0.05 -0.21 -0.04 0.93 0.43 1r21A20 LEU 60 HD23 -0.16 0.01 -0.15 -0.04 0.89 0.55 1r21A20 HIS 61 H -0.10 0.59 0.27 -0.55 8.41 8.63 1r21A20 HIS 61 HA -0.25 0.15 0.93 -0.75 4.63 4.71 1r21A20 HIS 61 HB2 -0.15 -0.03 0.14 -0.04 3.26 3.18 1r21A20 HIS 61 HB3 -0.35 0.06 0.07 -0.04 3.20 2.94 1r21A20 HIS 61 HD2 0.00 0.00 -0.23 -0.04 6.97 6.70 1r21A20 HIS 61 HE1 0.00 -0.00 -0.08 -0.04 7.75 7.63 1r21A20 ASN 62 H -0.29 0.16 -0.13 -0.55 8.53 7.73 1r21A20 ASN 62 HA -0.32 -0.08 0.63 -0.75 4.76 4.24 1r21A20 ASN 62 HB2 -0.18 -0.10 0.09 -0.04 2.88 2.64 1r21A20 ASN 62 HB3 -0.19 0.14 -0.05 -0.04 2.79 2.65 1r21A20 ASN 62 HD21 -0.13 0.40 0.03 -0.04 7.03 7.30 1r21A20 ASN 62 HD22 -0.12 0.10 -0.22 -0.04 7.74 7.45 1r21A20 PHE 63 H -0.09 0.29 0.34 -0.55 8.34 8.33 1r21A20 PHE 63 HA -0.03 0.19 0.86 -0.75 4.62 4.88 1r21A20 PHE 63 HB2 -0.05 0.23 0.12 -0.04 3.15 3.41 1r21A20 PHE 63 HB3 -0.03 -0.09 0.06 -0.04 3.06 2.96 1r21A20 PHE 63 HD2 -0.00 -0.00 -0.21 -0.04 7.28 7.03 1r21A20 PHE 63 HE2 0.02 -0.12 -0.14 -0.04 7.38 7.11 1r21A20 PHE 63 HZ 0.02 -0.09 -0.05 -0.04 7.32 7.16 1r21A20 SER 64 H -0.08 0.23 0.32 -0.55 8.46 8.39 1r21A20 SER 64 HA -0.05 -0.08 0.43 -0.75 4.49 4.04 1r21A20 SER 64 HB2 -0.55 -0.11 0.22 -0.04 3.95 3.48 1r21A20 SER 64 HB3 -0.52 0.01 0.16 -0.04 3.93 3.54 1r21A20 SER 65 H -0.02 -0.04 0.20 -0.55 8.46 8.05 1r21A20 SER 65 HA -0.03 0.30 0.83 -0.75 4.49 4.84 1r21A20 SER 65 HB2 -0.01 0.02 0.02 -0.04 3.95 3.94 1r21A20 SER 65 HB3 -0.00 0.13 0.04 -0.04 3.93 4.05 1r21A20 THR 66 H -0.00 -0.00 0.15 -0.55 8.28 7.87 1r21A20 THR 66 HA 0.01 0.11 0.44 -0.75 4.39 4.20 1r21A20 THR 66 HB 0.02 0.05 0.03 -0.04 4.32 4.38 1r21A20 THR 66 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 1r21A20 ASN 67 H -0.00 -0.10 -0.42 -0.55 8.53 7.46 1r21A20 ASN 67 HA 0.04 0.27 0.69 -0.75 4.76 5.00 1r21A20 ASN 67 HB2 0.23 -0.08 0.10 -0.04 2.88 3.08 1r21A20 ASN 67 HB3 0.08 0.08 0.00 -0.04 2.79 2.91 1r21A20 ASN 67 HD21 0.24 -0.03 0.07 -0.04 7.03 7.27 1r21A20 ASN 67 HD22 0.10 0.01 0.03 -0.04 7.74 7.83 1r21A20 PRO 68 HA -0.14 0.04 0.41 -0.51 4.44 4.24 1r21A20 PRO 68 HB2 -0.05 0.10 -0.09 -0.04 2.28 2.19 1r21A20 PRO 68 HB3 -0.06 0.22 0.04 -0.04 2.02 2.18 1r21A20 PRO 68 HG2 -0.01 -0.03 -0.06 -0.04 2.03 1.89 1r21A20 PRO 68 HG3 -0.02 0.03 -0.05 -0.04 2.03 1.95 1r21A20 PRO 68 HD2 0.01 0.08 -0.02 -0.04 3.68 3.71 1r21A20 PRO 68 HD3 -0.01 0.39 -0.37 -0.04 3.65 3.62 1r21A20 THR 69 H -0.11 0.08 0.19 -0.55 8.28 7.89 1r21A20 THR 69 HA 0.12 0.07 0.43 -0.75 4.39 4.26 1r21A20 THR 69 HB -0.10 -0.02 0.03 -0.04 4.32 4.19 1r21A20 THR 69 HG23 -0.11 0.00 -0.15 -0.04 1.22 0.92 1r21A20 GLN 70 H 0.01 0.61 0.35 -0.55 8.47 8.90 1r21A20 GLN 70 HA -0.02 0.10 1.00 -0.75 4.36 4.69 1r21A20 GLN 70 HB2 0.02 0.04 0.14 -0.04 2.15 2.31 1r21A20 GLN 70 HB3 0.00 0.07 0.01 -0.04 2.02 2.06 1r21A20 GLN 70 HG2 0.00 -0.05 -0.06 -0.04 2.40 2.25 1r21A20 GLN 70 HG3 0.02 0.11 -0.32 -0.04 2.39 2.16 1r21A20 GLN 70 HE21 0.00 -0.04 -0.16 -0.04 6.97 6.73 1r21A20 GLN 70 HE22 0.01 -0.05 -0.08 -0.04 7.69 7.52 1r21A20 VAL 71 H -0.01 0.49 0.08 -0.55 8.24 8.25 1r21A20 VAL 71 HA 0.00 0.34 1.12 -0.75 4.13 4.85 1r21A20 VAL 71 HB -0.03 -0.01 -0.23 -0.04 2.12 1.81 1r21A20 VAL 71 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.78 1r21A20 VAL 71 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 1r21A20 ASN 72 H 0.01 0.74 0.35 -0.55 8.53 9.09 1r21A20 ASN 72 HA -0.00 0.04 0.40 -0.75 4.76 4.45 1r21A20 ASN 72 HB2 -0.01 0.11 -0.21 -0.04 2.88 2.74 1r21A20 ASN 72 HB3 -0.01 0.03 0.23 -0.04 2.79 3.01 1r21A20 ASN 72 HD21 -0.00 0.04 -0.06 -0.04 7.03 6.97 1r21A20 ASN 72 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.71 1r21A20 GLY 73 H 0.00 -0.01 -0.88 -0.55 8.43 6.99 1r21A20 GLY 73 HA2 0.00 0.01 0.20 -0.51 4.01 3.71 1r21A20 GLY 73 HA3 -0.00 0.14 0.63 -0.51 4.01 4.27 1r21A20 SER 74 H -0.01 0.69 -0.21 -0.55 8.46 8.38 1r21A20 SER 74 HA -0.01 0.11 0.59 -0.75 4.49 4.43 1r21A20 SER 74 HB2 -0.01 -0.07 0.16 -0.04 3.95 3.99 1r21A20 SER 74 HB3 -0.01 0.00 0.06 -0.04 3.93 3.95 1r21A20 VAL 75 H -0.01 0.13 0.19 -0.55 8.24 7.99 1r21A20 VAL 75 HA -0.02 0.25 0.94 -0.75 4.13 4.56 1r21A20 VAL 75 HB -0.01 -0.06 0.12 -0.04 2.12 2.12 1r21A20 VAL 75 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1r21A20 VAL 75 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.81 1r21A20 ILE 76 H -0.03 0.55 0.12 -0.55 8.25 8.34 1r21A20 ILE 76 HA -0.05 0.11 0.81 -0.75 4.18 4.29 1r21A20 ILE 76 HB -0.08 0.18 0.11 -0.04 1.89 2.06 1r21A20 ILE 76 HG12 -0.06 0.01 -0.21 -0.04 1.49 1.20 1r21A20 ILE 76 HG13 -0.04 -0.07 -0.30 -0.04 1.21 0.76 1r21A20 ILE 76 HG23 -0.11 -0.03 -0.12 -0.04 0.93 0.63 1r21A20 ILE 76 HD13 -0.07 -0.06 -0.43 -0.04 0.88 0.27 1r21A20 ASP 77 H -0.04 0.21 -0.03 -0.55 8.40 7.99 1r21A20 ASP 77 HA -0.04 0.11 0.41 -0.75 4.63 4.35 1r21A20 ASP 77 HB2 -0.03 -0.04 0.11 -0.04 2.71 2.71 1r21A20 ASP 77 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 1r21A20 GLU 78 H -0.06 0.04 -0.09 -0.55 8.60 7.95 1r21A20 GLU 78 HA -0.08 0.28 0.81 -0.75 4.29 4.55 1r21A20 GLU 78 HB2 -0.05 0.10 -0.01 -0.04 2.09 2.09 1r21A20 GLU 78 HB3 -0.04 0.01 0.10 -0.04 1.99 2.02 1r21A20 GLU 78 HG2 -0.03 0.00 -0.06 -0.04 2.34 2.22 1r21A20 GLU 78 HG3 -0.03 -0.03 -0.46 -0.04 2.34 1.78 1r21A20 PRO 79 HA -0.26 -0.03 0.49 -0.51 4.44 4.12 1r21A20 PRO 79 HB2 -0.15 -0.05 0.08 -0.04 2.28 2.11 1r21A20 PRO 79 HB3 -0.70 0.16 0.28 -0.04 2.02 1.72 1r21A20 PRO 79 HG2 0.13 0.01 0.10 -0.04 2.03 2.23 1r21A20 PRO 79 HG3 0.01 0.02 0.14 -0.04 2.03 2.15 1r21A20 PRO 79 HD2 -0.03 0.07 0.21 -0.04 3.68 3.88 1r21A20 PRO 79 HD3 -0.06 0.22 0.24 -0.04 3.65 4.00 1r21A20 VAL 80 H -0.23 0.24 0.33 -0.55 8.24 8.03 1r21A20 VAL 80 HA -0.10 0.16 0.83 -0.75 4.13 4.26 1r21A20 VAL 80 HB -0.06 0.02 0.06 -0.04 2.12 2.10 1r21A20 VAL 80 HG13 -0.07 0.11 -0.16 -0.04 0.97 0.80 1r21A20 VAL 80 HG23 -0.09 -0.02 -0.12 -0.04 0.95 0.68 1r21A20 ARG 81 H -0.06 0.18 0.18 -0.55 8.46 8.21 1r21A20 ARG 81 HA -0.05 0.14 0.95 -0.75 4.34 4.63 1r21A20 ARG 81 HB2 -0.05 -0.01 0.03 -0.04 1.90 1.83 1r21A20 ARG 81 HB3 -0.02 -0.01 0.11 -0.04 1.80 1.83 1r21A20 ARG 81 HG2 0.03 0.04 -0.27 -0.04 1.67 1.43 1r21A20 ARG 81 HG3 0.01 0.09 0.04 -0.04 1.67 1.77 1r21A20 ARG 81 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1r21A20 ARG 81 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 1r21A20 LEU 82 H 0.04 0.41 0.29 -0.55 8.37 8.57 1r21A20 LEU 82 HA 0.05 0.14 0.94 -0.75 4.35 4.74 1r21A20 LEU 82 HB2 0.25 0.09 -0.08 -0.04 1.64 1.85 1r21A20 LEU 82 HB3 0.07 -0.02 -0.05 -0.04 1.64 1.60 1r21A20 LEU 82 HG 0.08 0.15 0.13 -0.04 1.64 1.96 1r21A20 LEU 82 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 1r21A20 LEU 82 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.71 1r21A20 LYS 83 H 0.05 0.12 0.16 -0.55 8.42 8.20 1r21A20 LYS 83 HA 0.09 0.12 0.71 -0.75 4.32 4.48 1r21A20 LYS 83 HB2 0.00 0.02 0.07 -0.04 1.87 1.93 1r21A20 LYS 83 HB3 0.02 0.02 0.13 -0.04 1.79 1.92 1r21A20 LYS 83 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 1r21A20 LYS 83 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 1r21A20 LYS 83 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 1r21A20 LYS 83 HD3 0.05 0.02 -0.08 -0.04 1.68 1.63 1r21A20 LYS 83 HE2 0.02 0.01 -0.07 -0.04 2.99 2.90 1r21A20 LYS 83 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1r21A20 HIS 84 H 0.05 0.10 0.21 -0.55 8.41 8.22 1r21A20 HIS 84 HA -0.51 0.11 0.51 -0.75 4.63 3.99 1r21A20 HIS 84 HB2 -0.20 0.05 0.22 -0.04 3.26 3.29 1r21A20 HIS 84 HB3 -0.10 0.00 0.19 -0.04 3.20 3.25 1r21A20 HIS 84 HD2 -0.06 0.01 -0.09 -0.04 6.97 6.78 1r21A20 HIS 84 HE1 -0.09 0.01 0.02 -0.04 7.75 7.64 1r21A20 GLY 85 H -0.69 0.40 0.40 -0.55 8.43 7.99 1r21A20 GLY 85 HA2 -0.50 -0.03 0.33 -0.51 4.01 3.31 1r21A20 GLY 85 HA3 -0.51 0.11 0.63 -0.51 4.01 3.74 1r21A20 ASP 86 H -0.17 0.27 -0.04 -0.55 8.40 7.91 1r21A20 ASP 86 HA -0.04 0.07 0.56 -0.75 4.63 4.47 1r21A20 ASP 86 HB2 0.09 0.04 0.09 -0.04 2.71 2.89 1r21A20 ASP 86 HB3 0.04 -0.06 0.03 -0.04 2.70 2.67 1r21A20 VAL 87 H 0.01 0.11 0.25 -0.55 8.24 8.06 1r21A20 VAL 87 HA 0.06 0.24 1.11 -0.75 4.13 4.79 1r21A20 VAL 87 HB 0.01 0.08 -0.03 -0.04 2.12 2.13 1r21A20 VAL 87 HG13 0.00 -0.04 0.13 -0.04 0.97 1.03 1r21A20 VAL 87 HG23 0.03 0.02 -0.19 -0.04 0.95 0.76 1r21A20 ILE 88 H 0.12 1.24 0.49 -0.55 8.25 9.55 1r21A20 ILE 88 HA 0.02 0.26 1.16 -0.75 4.18 4.87 1r21A20 ILE 88 HB 0.12 -0.05 0.09 -0.04 1.89 2.00 1r21A20 ILE 88 HG12 -0.02 0.03 -0.16 -0.04 1.49 1.30 1r21A20 ILE 88 HG13 0.08 -0.06 -0.29 -0.04 1.21 0.89 1r21A20 ILE 88 HG23 -0.11 0.04 -0.11 -0.04 0.93 0.70 1r21A20 ILE 88 HD13 -0.05 -0.01 -0.20 -0.04 0.88 0.57 1r21A20 THR 89 H 0.02 1.16 0.41 -0.55 8.28 9.32 1r21A20 THR 89 HA 0.08 0.17 1.16 -0.75 4.39 5.05 1r21A20 THR 89 HB 0.02 -0.05 0.02 -0.04 4.32 4.27 1r21A20 THR 89 HG23 0.02 0.06 -0.16 -0.04 1.22 1.11 1r21A20 ILE 90 H 0.08 0.86 0.27 -0.55 8.25 8.91 1r21A20 ILE 90 HA 0.07 0.17 0.71 -0.75 4.18 4.37 1r21A20 ILE 90 HB 0.01 -0.07 0.12 -0.04 1.89 1.91 1r21A20 ILE 90 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.33 1r21A20 ILE 90 HG13 0.05 0.01 -0.24 -0.04 1.21 0.99 1r21A20 ILE 90 HG23 -0.53 0.05 0.09 -0.04 0.93 0.50 1r21A20 ILE 90 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 1r21A20 ILE 91 H -0.10 0.06 0.08 -0.55 8.25 7.74 1r21A20 ILE 91 HA 0.03 0.19 0.38 -0.75 4.18 4.02 1r21A20 ILE 91 HB -0.03 -0.15 0.02 -0.04 1.89 1.69 1r21A20 ILE 91 HG12 0.07 0.08 -0.02 -0.04 1.49 1.58 1r21A20 ILE 91 HG13 0.08 -0.03 -0.01 -0.04 1.21 1.20 1r21A20 ILE 91 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1r21A20 ILE 91 HD13 0.07 -0.04 -0.18 -0.04 0.88 0.69 1r21A20 ASP 92 H -0.01 -0.11 -0.08 -0.55 8.40 7.65 1r21A20 ASP 92 HA 0.00 0.28 0.67 -0.75 4.63 4.83 1r21A20 ASP 92 HB2 0.00 -0.10 -0.07 -0.04 2.71 2.49 1r21A20 ASP 92 HB3 -0.00 0.02 0.10 -0.04 2.70 2.78 1r21A20 ARG 93 H 0.02 -0.12 -0.05 -0.55 8.46 7.76 1r21A20 ARG 93 HA -0.02 0.32 0.90 -0.75 4.34 4.78 1r21A20 ARG 93 HB2 0.07 -0.06 -0.12 -0.04 1.90 1.75 1r21A20 ARG 93 HB3 0.25 -0.07 -0.06 -0.04 1.80 1.88 1r21A20 ARG 93 HG2 0.19 -0.00 -0.07 -0.04 1.67 1.74 1r21A20 ARG 93 HG3 -0.24 -0.00 0.12 -0.04 1.67 1.51 1r21A20 ARG 93 HD2 -0.04 0.11 0.05 -0.04 3.22 3.30 1r21A20 ARG 93 HD3 0.02 -0.07 -0.06 -0.04 3.22 3.07 1r21A20 SER 94 H -0.21 0.31 0.19 -0.55 8.46 8.21 1r21A20 SER 94 HA 0.12 0.21 1.11 -0.75 4.49 5.18 1r21A20 SER 94 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.92 1r21A20 SER 94 HB3 -0.00 0.00 -0.12 -0.04 3.93 3.77 1r21A20 PHE 95 H 0.24 1.06 0.47 -0.55 8.34 9.56 1r21A20 PHE 95 HA 0.10 0.26 1.02 -0.75 4.62 5.24 1r21A20 PHE 95 HB2 0.15 -0.07 -0.04 -0.04 3.15 3.15 1r21A20 PHE 95 HB3 0.22 0.03 -0.05 -0.04 3.06 3.21 1r21A20 PHE 95 HD2 0.12 -0.02 -0.32 -0.04 7.28 7.01 1r21A20 PHE 95 HE2 0.01 -0.04 -0.20 -0.04 7.38 7.11 1r21A20 PHE 95 HZ 0.02 0.01 -0.16 -0.04 7.32 7.14 1r21A20 ARG 96 H 0.22 0.64 0.41 -0.55 8.46 9.18 1r21A20 ARG 96 HA 0.13 0.23 1.12 -0.75 4.34 5.07 1r21A20 ARG 96 HB2 0.09 -0.10 0.15 -0.04 1.90 2.00 1r21A20 ARG 96 HB3 0.05 0.04 -0.02 -0.04 1.80 1.82 1r21A20 ARG 96 HG2 0.03 0.04 -0.11 -0.04 1.67 1.59 1r21A20 ARG 96 HG3 0.04 -0.04 -0.23 -0.04 1.67 1.40 1r21A20 ARG 96 HD2 0.00 0.01 -0.14 -0.04 3.22 3.05 1r21A20 ARG 96 HD3 0.02 -0.04 -0.13 -0.04 3.22 3.03 1r21A20 TYR 97 H 0.17 0.65 0.20 -0.55 8.29 8.76 1r21A20 TYR 97 HA 0.13 0.21 1.00 -0.75 4.56 5.15 1r21A20 TYR 97 HB2 0.11 0.01 -0.10 -0.04 3.06 3.03 1r21A20 TYR 97 HB3 0.06 0.02 0.09 -0.04 2.98 3.11 1r21A20 TYR 97 HD2 0.09 0.05 -0.16 -0.04 7.15 7.08 1r21A20 TYR 97 HE2 0.08 0.13 -0.14 -0.04 6.85 6.88 1r21A20 GLU 98 H 0.23 0.54 0.24 -0.55 8.60 9.06 1r21A20 GLU 98 HA 0.18 -0.01 1.05 -0.75 4.29 4.76 1r21A20 GLU 98 HB2 0.14 0.01 -0.01 -0.04 2.09 2.19 1r21A20 GLU 98 HB3 0.09 0.10 0.10 -0.04 1.99 2.24 1r21A20 GLU 98 HG2 0.05 -0.03 -0.16 -0.04 2.34 2.17 1r21A20 GLU 98 HG3 0.06 -0.04 -0.22 -0.04 2.34 2.10 1r21A20 ASN 99 H -0.01 0.13 0.10 -0.55 8.53 8.21 1r21A20 ASN 99 HA 0.02 0.24 1.00 -0.75 4.76 5.26 1r21A20 ASN 99 HB2 0.08 -0.01 -0.09 -0.04 2.88 2.81 1r21A20 ASN 99 HB3 -0.12 -0.03 0.22 -0.04 2.79 2.82 1r21A20 ASN 99 HD21 0.23 -0.02 -0.11 -0.04 7.03 7.08 1r21A20 ASN 99 HD22 0.11 0.02 -0.08 -0.04 7.74 7.74 1r21A20 GLU 100 H -0.07 0.40 0.02 -0.55 8.60 8.39 1r21A20 GLU 100 HA -0.19 0.22 0.78 -0.75 4.29 4.35 1r21A20 GLU 100 HB2 -0.07 0.04 0.04 -0.04 2.09 2.05 1r21A20 GLU 100 HB3 -0.09 0.02 0.06 -0.04 1.99 1.95 1r21A20 GLU 100 HG2 -0.31 0.06 -0.06 -0.04 2.34 1.98 1r21A20 GLU 100 HG3 -0.45 -0.16 -0.34 -0.04 2.34 1.35