============================================================================= 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 -9.017 19.188 -7.334 -99.200 -91.000 TRP6 2 1.020 -9.657 21.469 -7.718 -99.200 -91.000 HIS 19 0.900 -8.915 1.922 -8.962 -99.200 -91.000 PHE 20 1.000 -9.717 -0.472 1.145 -99.200 -91.000 PHE 29 1.000 -2.627 -4.493 2.604 -99.200 -91.000 HIS 48 0.900 0.597 -12.285 4.061 -99.200 -91.000 HIS 54 0.900 3.733 8.529 9.345 -99.200 -91.000 HIS 61 0.900 5.234 -0.916 10.356 -99.200 -91.000 PHE 63 1.000 1.765 -7.036 11.014 -99.200 -91.000 HIS 84 0.900 2.626 8.148 -6.616 -99.200 -91.000 PHE 95 1.000 -4.324 -5.948 -2.085 -99.200 -91.000 TYR 97 0.840 1.670 4.905 -1.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r21A7 MET 1 H -0.04 0.00 0.06 -0.55 8.47 7.95 1r21A7 MET 1 HA 0.04 -0.01 0.15 -0.75 4.52 3.94 1r21A7 MET 1 HB2 -0.09 -0.04 0.01 -0.04 2.15 1.99 1r21A7 MET 1 HB3 -0.03 0.04 0.12 -0.04 2.03 2.13 1r21A7 MET 1 HG2 -0.00 0.01 0.05 -0.04 2.63 2.65 1r21A7 MET 1 HG3 -0.01 -0.04 0.05 -0.04 2.56 2.51 1r21A7 MET 1 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.05 1r21A7 TRP 2 H 0.24 0.12 0.10 -0.55 7.97 7.88 1r21A7 TRP 2 HA 0.00 0.02 0.39 -0.75 4.62 4.28 1r21A7 TRP 2 HB2 0.00 -0.04 0.17 -0.04 3.23 3.32 1r21A7 TRP 2 HB3 0.00 0.01 -0.01 -0.04 3.23 3.19 1r21A7 TRP 2 HD1 0.00 0.02 0.05 -0.04 7.22 7.25 1r21A7 TRP 2 HE1 0.00 -0.01 0.01 -0.04 10.20 10.16 1r21A7 TRP 2 HE3 0.00 0.00 0.04 -0.04 7.59 7.59 1r21A7 TRP 2 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 1r21A7 TRP 2 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 1r21A7 TRP 2 HH2 0.00 -0.01 0.00 -0.04 7.19 7.15 1r21A7 PRO 3 HA 0.11 0.06 0.40 -0.51 4.44 4.49 1r21A7 PRO 3 HB2 0.07 -0.00 -0.05 -0.04 2.28 2.25 1r21A7 PRO 3 HB3 0.05 0.14 0.05 -0.04 2.02 2.23 1r21A7 PRO 3 HG2 0.08 0.01 0.03 -0.04 2.03 2.11 1r21A7 PRO 3 HG3 0.09 0.03 0.05 -0.04 2.03 2.16 1r21A7 PRO 3 HD2 0.13 0.02 -0.12 -0.04 3.68 3.67 1r21A7 PRO 3 HD3 0.27 0.00 0.16 -0.04 3.65 4.03 1r21A7 THR 4 H 0.07 0.17 0.28 -0.55 8.28 8.26 1r21A7 THR 4 HA 0.06 0.17 0.71 -0.75 4.39 4.57 1r21A7 THR 4 HB 0.07 -0.08 0.00 -0.04 4.32 4.28 1r21A7 THR 4 HG23 0.04 -0.05 0.03 -0.04 1.22 1.20 1r21A7 ARG 5 H 0.06 0.26 0.19 -0.55 8.46 8.43 1r21A7 ARG 5 HA 0.13 0.15 1.09 -0.75 4.34 4.95 1r21A7 ARG 5 HB2 0.20 0.01 -0.06 -0.04 1.90 2.01 1r21A7 ARG 5 HB3 0.14 0.01 -0.09 -0.04 1.80 1.81 1r21A7 ARG 5 HG2 0.07 -0.02 0.12 -0.04 1.67 1.80 1r21A7 ARG 5 HG3 0.08 -0.01 0.02 -0.04 1.67 1.71 1r21A7 ARG 5 HD2 0.08 -0.04 -0.15 -0.04 3.22 3.07 1r21A7 ARG 5 HD3 0.08 0.06 -0.10 -0.04 3.22 3.23 1r21A7 ARG 6 H 0.15 0.52 0.31 -0.55 8.46 8.89 1r21A7 ARG 6 HA 0.10 0.15 0.83 -0.75 4.34 4.66 1r21A7 ARG 6 HB2 0.08 -0.00 -0.07 -0.04 1.90 1.87 1r21A7 ARG 6 HB3 0.09 0.00 -0.07 -0.04 1.80 1.78 1r21A7 ARG 6 HG2 0.04 -0.00 0.01 -0.04 1.67 1.67 1r21A7 ARG 6 HG3 0.07 -0.10 -0.67 -0.04 1.67 0.93 1r21A7 ARG 6 HD2 0.10 -0.01 -0.12 -0.04 3.22 3.15 1r21A7 ARG 6 HD3 0.10 -0.01 -0.09 -0.04 3.22 3.18 1r21A7 LEU 7 H 0.18 0.46 0.20 -0.55 8.37 8.66 1r21A7 LEU 7 HA 0.21 0.31 1.13 -0.75 4.35 5.23 1r21A7 LEU 7 HB2 0.42 0.10 0.15 -0.04 1.64 2.26 1r21A7 LEU 7 HB3 0.36 -0.02 -0.01 -0.04 1.64 1.93 1r21A7 LEU 7 HG 0.25 -0.06 -0.21 -0.04 1.64 1.57 1r21A7 LEU 7 HD13 0.28 0.00 -0.11 -0.04 0.93 1.07 1r21A7 LEU 7 HD23 0.30 0.04 -0.11 -0.04 0.89 1.08 1r21A7 VAL 8 H 0.08 0.58 0.34 -0.55 8.24 8.70 1r21A7 VAL 8 HA -0.05 0.15 1.01 -0.75 4.13 4.48 1r21A7 VAL 8 HB -0.12 -0.04 0.08 -0.04 2.12 2.00 1r21A7 VAL 8 HG13 -0.12 0.02 -0.24 -0.04 0.97 0.59 1r21A7 VAL 8 HG23 -0.80 0.00 -0.24 -0.04 0.95 -0.13 1r21A7 THR 9 H 0.00 0.47 0.12 -0.55 8.28 8.32 1r21A7 THR 9 HA -0.42 0.25 1.14 -0.75 4.39 4.60 1r21A7 THR 9 HB -0.20 0.13 0.10 -0.04 4.32 4.31 1r21A7 THR 9 HG23 -0.84 0.02 -0.17 -0.04 1.22 0.18 1r21A7 ILE 10 H -0.20 0.71 0.32 -0.55 8.25 8.53 1r21A7 ILE 10 HA -0.05 -0.26 0.67 -0.75 4.18 3.78 1r21A7 ILE 10 HB -0.07 -0.03 0.21 -0.04 1.89 1.96 1r21A7 ILE 10 HG12 -0.08 0.19 0.07 -0.04 1.49 1.64 1r21A7 ILE 10 HG13 -0.03 -0.03 -0.00 -0.04 1.21 1.10 1r21A7 ILE 10 HG23 -0.02 -0.06 0.09 -0.04 0.93 0.89 1r21A7 ILE 10 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1r21A7 LYS 11 H -0.03 0.07 0.27 -0.55 8.42 8.17 1r21A7 LYS 11 HA -0.04 0.09 0.45 -0.75 4.32 4.07 1r21A7 LYS 11 HB2 -0.01 0.00 0.15 -0.04 1.87 1.96 1r21A7 LYS 11 HB3 -0.01 -0.08 0.03 -0.04 1.79 1.69 1r21A7 LYS 11 HG2 -0.01 0.00 -0.18 -0.04 1.46 1.23 1r21A7 LYS 11 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 1r21A7 LYS 11 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1r21A7 LYS 11 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 1r21A7 LYS 11 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1r21A7 LYS 11 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1r21A7 ARG 12 H -0.02 0.06 -0.11 -0.55 8.46 7.83 1r21A7 ARG 12 HA -0.01 0.26 0.65 -0.75 4.34 4.48 1r21A7 ARG 12 HB2 -0.01 -0.07 0.17 -0.04 1.90 1.95 1r21A7 ARG 12 HB3 -0.01 0.11 -0.12 -0.04 1.80 1.74 1r21A7 ARG 12 HG2 -0.01 -0.05 -0.12 -0.04 1.67 1.45 1r21A7 ARG 12 HG3 -0.01 -0.06 -0.22 -0.04 1.67 1.34 1r21A7 ARG 12 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 1r21A7 ARG 12 HD3 -0.00 0.04 -0.07 -0.04 3.22 3.14 1r21A7 SER 13 H -0.01 0.20 0.06 -0.55 8.46 8.17 1r21A7 SER 13 HA -0.01 0.19 0.96 -0.75 4.49 4.88 1r21A7 SER 13 HB2 -0.00 0.06 -0.03 -0.04 3.95 3.94 1r21A7 SER 13 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.05 1r21A7 GLY 14 H -0.01 0.23 0.02 -0.55 8.43 8.12 1r21A7 GLY 14 HA2 -0.00 0.04 0.30 -0.51 4.01 3.83 1r21A7 GLY 14 HA3 -0.00 0.22 0.82 -0.51 4.01 4.54 1r21A7 VAL 15 H -0.00 0.08 -0.10 -0.55 8.24 7.66 1r21A7 VAL 15 HA 0.01 0.23 0.88 -0.75 4.13 4.49 1r21A7 VAL 15 HB 0.00 0.08 -0.16 -0.04 2.12 2.01 1r21A7 VAL 15 HG13 -0.00 -0.04 -0.16 -0.04 0.97 0.73 1r21A7 VAL 15 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 1r21A7 ASP 16 H 0.02 0.19 0.12 -0.55 8.40 8.17 1r21A7 ASP 16 HA 0.01 0.03 0.66 -0.75 4.63 4.59 1r21A7 ASP 16 HB2 0.04 -0.02 0.03 -0.04 2.71 2.72 1r21A7 ASP 16 HB3 0.07 -0.00 0.15 -0.04 2.70 2.87 1r21A7 GLY 17 H 0.01 0.07 0.26 -0.55 8.43 8.22 1r21A7 GLY 17 HA2 0.01 0.06 0.60 -0.51 4.01 4.17 1r21A7 GLY 17 HA3 -0.00 0.12 0.51 -0.51 4.01 4.12 1r21A7 PRO 18 HA 0.01 -0.01 0.45 -0.51 4.44 4.39 1r21A7 PRO 18 HB2 0.07 0.08 0.06 -0.04 2.28 2.45 1r21A7 PRO 18 HB3 0.03 0.01 0.15 -0.04 2.02 2.18 1r21A7 PRO 18 HG2 0.02 0.04 0.11 -0.04 2.03 2.17 1r21A7 PRO 18 HG3 0.01 0.01 0.12 -0.04 2.03 2.14 1r21A7 PRO 18 HD2 0.01 0.15 0.22 -0.04 3.68 4.02 1r21A7 PRO 18 HD3 0.01 0.05 0.27 -0.04 3.65 3.93 1r21A7 HIS 19 H 0.05 0.05 0.21 -0.55 8.41 8.18 1r21A7 HIS 19 HA 0.09 0.06 0.82 -0.75 4.63 4.83 1r21A7 HIS 19 HB2 0.05 -0.03 0.06 -0.04 3.26 3.30 1r21A7 HIS 19 HB3 0.07 0.00 0.07 -0.04 3.20 3.31 1r21A7 HIS 19 HD2 0.03 0.15 -0.32 -0.04 6.97 6.79 1r21A7 HIS 19 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.66 1r21A7 PHE 20 H 0.27 0.71 0.31 -0.55 8.34 9.07 1r21A7 PHE 20 HA 0.08 0.20 0.95 -0.75 4.62 5.09 1r21A7 PHE 20 HB2 0.11 0.03 -0.10 -0.04 3.15 3.14 1r21A7 PHE 20 HB3 0.12 -0.09 0.16 -0.04 3.06 3.21 1r21A7 PHE 20 HD2 0.04 -0.08 0.02 -0.04 7.28 7.22 1r21A7 PHE 20 HE2 -0.03 -0.11 0.03 -0.04 7.38 7.23 1r21A7 PHE 20 HZ -0.04 -0.09 0.12 -0.04 7.32 7.27 1r21A7 PRO 21 HA -0.10 0.01 0.48 -0.51 4.44 4.32 1r21A7 PRO 21 HB2 -0.22 0.02 -0.04 -0.04 2.28 2.00 1r21A7 PRO 21 HB3 -0.09 0.04 0.10 -0.04 2.02 2.02 1r21A7 PRO 21 HG2 -0.11 0.04 0.06 -0.04 2.03 1.97 1r21A7 PRO 21 HG3 -0.05 0.02 0.04 -0.04 2.03 2.00 1r21A7 PRO 21 HD2 -0.27 0.13 0.19 -0.04 3.68 3.69 1r21A7 PRO 21 HD3 -0.01 0.15 -0.08 -0.04 3.65 3.66 1r21A7 LEU 22 H -0.09 0.22 0.28 -0.55 8.37 8.24 1r21A7 LEU 22 HA -0.15 0.11 0.90 -0.75 4.35 4.46 1r21A7 LEU 22 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 1r21A7 LEU 22 HB3 0.02 0.07 -0.05 -0.04 1.64 1.64 1r21A7 LEU 22 HG 0.06 -0.03 -0.03 -0.04 1.64 1.60 1r21A7 LEU 22 HD13 0.10 -0.02 -0.20 -0.04 0.93 0.77 1r21A7 LEU 22 HD23 0.21 0.03 -0.09 -0.04 0.89 1.00 1r21A7 SER 23 H -0.06 0.10 0.21 -0.55 8.46 8.16 1r21A7 SER 23 HA -0.04 0.22 0.89 -0.75 4.49 4.81 1r21A7 SER 23 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.95 1r21A7 SER 23 HB3 -0.07 0.03 -0.04 -0.04 3.93 3.81 1r21A7 LEU 24 H 0.01 -0.01 0.15 -0.55 8.37 7.97 1r21A7 LEU 24 HA 0.00 0.20 0.95 -0.75 4.35 4.75 1r21A7 LEU 24 HB2 0.03 0.08 0.11 -0.04 1.64 1.81 1r21A7 LEU 24 HB3 0.01 -0.08 0.11 -0.04 1.64 1.64 1r21A7 LEU 24 HG 0.01 -0.08 -0.19 -0.04 1.64 1.34 1r21A7 LEU 24 HD13 0.01 0.01 0.03 -0.04 0.93 0.95 1r21A7 LEU 24 HD23 -0.00 0.04 -0.01 -0.04 0.89 0.88 1r21A7 SER 25 H -0.01 0.17 0.14 -0.55 8.46 8.22 1r21A7 SER 25 HA -0.01 0.12 0.39 -0.75 4.49 4.24 1r21A7 SER 25 HB2 -0.06 0.30 0.17 -0.04 3.95 4.32 1r21A7 SER 25 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 1r21A7 THR 26 H -0.00 0.00 -0.33 -0.55 8.28 7.40 1r21A7 THR 26 HA -0.00 0.13 1.03 -0.75 4.39 4.80 1r21A7 THR 26 HB 0.01 0.03 -0.10 -0.04 4.32 4.23 1r21A7 THR 26 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1r21A7 CYS 27 H 0.05 0.83 0.27 -0.55 8.50 9.10 1r21A7 CYS 27 HA 0.01 0.10 0.87 -0.75 4.58 4.81 1r21A7 CYS 27 HB2 0.10 0.19 0.16 -0.04 2.97 3.38 1r21A7 CYS 27 HB3 0.04 -0.09 -0.07 -0.04 2.97 2.80 1r21A7 LEU 28 H -0.11 0.13 0.27 -0.55 8.37 8.11 1r21A7 LEU 28 HA 0.18 0.18 1.09 -0.75 4.35 5.05 1r21A7 LEU 28 HB2 0.03 0.05 -0.07 -0.04 1.64 1.61 1r21A7 LEU 28 HB3 -0.04 -0.18 0.19 -0.04 1.64 1.57 1r21A7 LEU 28 HG -0.01 0.10 -0.27 -0.04 1.64 1.43 1r21A7 LEU 28 HD13 0.06 0.02 0.06 -0.04 0.93 1.02 1r21A7 LEU 28 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 1r21A7 PHE 29 H 0.37 0.73 0.42 -0.55 8.34 9.31 1r21A7 PHE 29 HA -0.16 0.42 0.97 -0.75 4.62 5.09 1r21A7 PHE 29 HB2 -0.01 -0.10 0.16 -0.04 3.15 3.16 1r21A7 PHE 29 HB3 -0.17 -0.03 0.02 -0.04 3.06 2.84 1r21A7 PHE 29 HD2 -0.43 0.06 -0.21 -0.04 7.28 6.65 1r21A7 PHE 29 HE2 -0.73 -0.01 -0.21 -0.04 7.38 6.39 1r21A7 PHE 29 HZ -0.12 0.02 -0.20 -0.04 7.32 6.99 1r21A7 GLY 30 H -0.01 0.43 0.27 -0.55 8.43 8.56 1r21A7 GLY 30 HA2 0.06 0.06 0.43 -0.51 4.01 4.05 1r21A7 GLY 30 HA3 0.02 0.36 0.79 -0.51 4.01 4.68 1r21A7 ARG 31 H 0.01 0.18 -0.05 -0.55 8.46 8.04 1r21A7 ARG 31 HA -0.00 0.35 0.56 -0.75 4.34 4.49 1r21A7 ARG 31 HB2 0.00 -0.13 0.01 -0.04 1.90 1.75 1r21A7 ARG 31 HB3 -0.00 -0.02 -0.02 -0.04 1.80 1.72 1r21A7 ARG 31 HG2 0.00 0.02 0.07 -0.04 1.67 1.72 1r21A7 ARG 31 HG3 0.01 -0.10 -0.14 -0.04 1.67 1.40 1r21A7 ARG 31 HD2 0.01 0.23 0.04 -0.04 3.22 3.46 1r21A7 ARG 31 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.10 1r21A7 GLY 32 H -0.02 -0.02 -0.08 -0.55 8.43 7.76 1r21A7 GLY 32 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 1r21A7 GLY 32 HA3 -0.03 -0.01 0.25 -0.51 4.01 3.72 1r21A7 ILE 33 H -0.02 0.09 0.17 -0.55 8.25 7.95 1r21A7 ILE 33 HA -0.02 0.22 0.48 -0.75 4.18 4.10 1r21A7 ILE 33 HB -0.01 0.01 0.13 -0.04 1.89 1.98 1r21A7 ILE 33 HG12 -0.00 0.04 -0.09 -0.04 1.49 1.39 1r21A7 ILE 33 HG13 -0.00 0.05 0.07 -0.04 1.21 1.29 1r21A7 ILE 33 HG23 -0.01 -0.06 -0.01 -0.04 0.93 0.80 1r21A7 ILE 33 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 1r21A7 GLU 34 H -0.02 -0.04 -0.16 -0.55 8.60 7.83 1r21A7 GLU 34 HA -0.02 0.07 0.25 -0.75 4.29 3.83 1r21A7 GLU 34 HB2 -0.03 0.03 0.03 -0.04 2.09 2.08 1r21A7 GLU 34 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 1r21A7 GLU 34 HG2 -0.03 -0.16 -0.18 -0.04 2.34 1.93 1r21A7 GLU 34 HG3 -0.04 0.09 -0.45 -0.04 2.34 1.90 1r21A7 CYS 35 H -0.04 0.14 -1.24 -0.55 8.50 6.81 1r21A7 CYS 35 HA -0.06 -0.06 0.46 -0.75 4.58 4.17 1r21A7 CYS 35 HB2 -0.11 0.12 -0.33 -0.04 2.97 2.60 1r21A7 CYS 35 HB3 -0.10 -0.04 -0.54 -0.04 2.97 2.25 1r21A7 ASP 36 H -0.10 -0.00 0.27 -0.55 8.40 8.02 1r21A7 ASP 36 HA 0.02 0.10 0.45 -0.75 4.63 4.44 1r21A7 ASP 36 HB2 -0.11 -0.37 0.33 -0.04 2.71 2.52 1r21A7 ASP 36 HB3 0.14 0.03 0.12 -0.04 2.70 2.94 1r21A7 ILE 37 H -0.44 0.67 -0.02 -0.55 8.25 7.91 1r21A7 ILE 37 HA -0.87 0.18 0.87 -0.75 4.18 3.61 1r21A7 ILE 37 HB -1.60 -0.09 0.08 -0.04 1.89 0.24 1r21A7 ILE 37 HG12 -0.74 -0.15 -0.20 -0.04 1.49 0.36 1r21A7 ILE 37 HG13 -1.75 -0.09 -0.21 -0.04 1.21 -0.88 1r21A7 ILE 37 HG23 -0.77 -0.00 -0.12 -0.04 0.93 -0.00 1r21A7 ILE 37 HD13 -0.75 0.03 -0.13 -0.04 0.88 -0.00 1r21A7 ARG 38 H -0.26 0.23 -0.05 -0.55 8.46 7.83 1r21A7 ARG 38 HA -0.10 0.27 0.47 -0.75 4.34 4.23 1r21A7 ARG 38 HB2 -0.06 0.12 0.07 -0.04 1.90 2.00 1r21A7 ARG 38 HB3 -0.04 -0.08 0.07 -0.04 1.80 1.71 1r21A7 ARG 38 HG2 -0.01 -0.12 -0.40 -0.04 1.67 1.09 1r21A7 ARG 38 HG3 -0.03 0.20 -0.09 -0.04 1.67 1.71 1r21A7 ARG 38 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1r21A7 ARG 38 HD3 0.00 -0.06 -0.07 -0.04 3.22 3.05 1r21A7 ILE 39 H -0.03 0.62 0.18 -0.55 8.25 8.48 1r21A7 ILE 39 HA 0.07 0.17 0.88 -0.75 4.18 4.55 1r21A7 ILE 39 HB 0.00 -0.08 -0.07 -0.04 1.89 1.70 1r21A7 ILE 39 HG12 0.17 0.06 -0.17 -0.04 1.49 1.50 1r21A7 ILE 39 HG13 -0.04 0.20 -0.35 -0.04 1.21 0.99 1r21A7 ILE 39 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 1r21A7 ILE 39 HD13 0.00 -0.05 -0.06 -0.04 0.88 0.73 1r21A7 GLN 40 H 0.04 0.23 -0.01 -0.55 8.47 8.18 1r21A7 GLN 40 HA 0.01 0.16 0.71 -0.75 4.36 4.48 1r21A7 GLN 40 HB2 0.01 0.03 0.03 -0.04 2.15 2.18 1r21A7 GLN 40 HB3 0.02 0.01 0.20 -0.04 2.02 2.21 1r21A7 GLN 40 HG2 0.01 -0.02 -0.06 -0.04 2.40 2.29 1r21A7 GLN 40 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 1r21A7 GLN 40 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1r21A7 GLN 40 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 1r21A7 LEU 41 H 0.01 0.44 -0.10 -0.55 8.37 8.17 1r21A7 LEU 41 HA 0.01 0.20 0.63 -0.75 4.35 4.43 1r21A7 LEU 41 HB2 0.01 -0.04 -0.32 -0.04 1.64 1.26 1r21A7 LEU 41 HB3 -0.00 -0.23 -0.02 -0.04 1.64 1.34 1r21A7 LEU 41 HG 0.01 -0.07 -0.07 -0.04 1.64 1.46 1r21A7 LEU 41 HD13 0.01 -0.02 0.05 -0.04 0.93 0.92 1r21A7 LEU 41 HD23 0.02 0.02 -0.02 -0.04 0.89 0.86 1r21A7 PRO 42 HA 0.01 0.09 0.39 -0.51 4.44 4.42 1r21A7 PRO 42 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 1r21A7 PRO 42 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1r21A7 PRO 42 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1r21A7 PRO 42 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1r21A7 PRO 42 HD2 0.01 0.12 0.20 -0.04 3.68 3.96 1r21A7 PRO 42 HD3 0.01 0.16 0.09 -0.04 3.65 3.87 1r21A7 VAL 43 H 0.01 0.02 -0.32 -0.55 8.24 7.40 1r21A7 VAL 43 HA 0.02 0.10 0.43 -0.75 4.13 3.93 1r21A7 VAL 43 HB 0.02 0.03 -0.03 -0.04 2.12 2.10 1r21A7 VAL 43 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 1r21A7 VAL 43 HG23 -0.00 -0.07 -0.07 -0.04 0.95 0.77 1r21A7 VAL 44 H -0.01 0.06 -0.26 -0.55 8.24 7.49 1r21A7 VAL 44 HA -0.05 0.01 0.43 -0.75 4.13 3.76 1r21A7 VAL 44 HB -0.03 0.19 0.04 -0.04 2.12 2.27 1r21A7 VAL 44 HG13 -0.14 -0.00 0.04 -0.04 0.97 0.83 1r21A7 VAL 44 HG23 -0.15 -0.02 -0.00 -0.04 0.95 0.74 1r21A7 SER 45 H 0.42 0.05 0.18 -0.55 8.46 8.57 1r21A7 SER 45 HA 0.07 0.31 0.87 -0.75 4.49 4.99 1r21A7 SER 45 HB2 0.15 -0.01 0.01 -0.04 3.95 4.06 1r21A7 SER 45 HB3 0.04 -0.11 0.03 -0.04 3.93 3.85 1r21A7 LYS 46 H 0.01 0.24 0.17 -0.55 8.42 8.29 1r21A7 LYS 46 HA -0.01 -0.17 0.52 -0.75 4.32 3.91 1r21A7 LYS 46 HB2 -0.04 0.02 0.14 -0.04 1.87 1.95 1r21A7 LYS 46 HB3 -0.04 0.04 0.05 -0.04 1.79 1.79 1r21A7 LYS 46 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.43 1r21A7 LYS 46 HG3 -0.01 0.03 0.13 -0.04 1.46 1.58 1r21A7 LYS 46 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 1r21A7 LYS 46 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.64 1r21A7 LYS 46 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1r21A7 LYS 46 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 1r21A7 GLN 47 H -0.06 0.06 -0.21 -0.55 8.47 7.71 1r21A7 GLN 47 HA -0.18 0.34 0.88 -0.75 4.36 4.65 1r21A7 GLN 47 HB2 -0.32 -0.02 0.11 -0.04 2.15 1.88 1r21A7 GLN 47 HB3 -0.99 0.06 0.09 -0.04 2.02 1.14 1r21A7 GLN 47 HG2 -0.17 -0.15 -0.22 -0.04 2.40 1.83 1r21A7 GLN 47 HG3 -0.28 0.04 -0.05 -0.04 2.39 2.05 1r21A7 GLN 47 HE21 -0.10 -0.18 -0.36 -0.04 6.97 6.30 1r21A7 GLN 47 HE22 -0.10 0.01 -0.15 -0.04 7.69 7.40 1r21A7 HIS 48 H 0.13 0.47 -0.31 -0.55 8.41 8.15 1r21A7 HIS 48 HA 0.08 -0.00 0.48 -0.75 4.63 4.44 1r21A7 HIS 48 HB2 0.04 0.12 0.14 -0.04 3.26 3.52 1r21A7 HIS 48 HB3 0.06 -0.01 0.00 -0.04 3.20 3.21 1r21A7 HIS 48 HD2 -0.04 -0.03 -0.18 -0.04 6.97 6.67 1r21A7 HIS 48 HE1 0.02 0.10 0.04 -0.04 7.75 7.87 1r21A7 CYS 49 H 0.30 0.34 0.09 -0.55 8.50 8.68 1r21A7 CYS 49 HA 0.19 0.14 0.70 -0.75 4.58 4.86 1r21A7 CYS 49 HB2 -0.10 0.01 0.01 -0.04 2.97 2.84 1r21A7 CYS 49 HB3 0.01 -0.06 -0.25 -0.04 2.97 2.63 1r21A7 LYS 50 H 0.05 0.18 -0.03 -0.55 8.42 8.06 1r21A7 LYS 50 HA 0.38 0.15 1.01 -0.75 4.32 5.10 1r21A7 LYS 50 HB2 0.51 -0.01 -0.04 -0.04 1.87 2.29 1r21A7 LYS 50 HB3 0.29 0.13 0.14 -0.04 1.79 2.31 1r21A7 LYS 50 HG2 0.16 -0.07 -0.37 -0.04 1.46 1.13 1r21A7 LYS 50 HG3 0.17 0.21 -0.14 -0.04 1.46 1.67 1r21A7 LYS 50 HD2 0.22 -0.02 -0.09 -0.04 1.69 1.76 1r21A7 LYS 50 HD3 0.20 0.00 -0.07 -0.04 1.68 1.77 1r21A7 LYS 50 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.84 1r21A7 LYS 50 HE3 0.01 -0.02 -0.16 -0.04 2.99 2.78 1r21A7 ILE 51 H 0.30 0.63 0.17 -0.55 8.25 8.80 1r21A7 ILE 51 HA 0.06 0.27 0.92 -0.75 4.18 4.68 1r21A7 ILE 51 HB 0.25 -0.03 0.07 -0.04 1.89 2.15 1r21A7 ILE 51 HG12 -0.03 0.01 -0.27 -0.04 1.49 1.16 1r21A7 ILE 51 HG13 0.01 -0.11 -0.36 -0.04 1.21 0.71 1r21A7 ILE 51 HG23 -0.04 0.02 -0.30 -0.04 0.93 0.57 1r21A7 ILE 51 HD13 0.12 0.01 -0.20 -0.04 0.88 0.76 1r21A7 GLU 52 H 0.13 0.97 0.34 -0.55 8.60 9.50 1r21A7 GLU 52 HA 0.00 0.02 0.81 -0.75 4.29 4.38 1r21A7 GLU 52 HB2 0.06 -0.02 0.04 -0.04 2.09 2.13 1r21A7 GLU 52 HB3 0.14 -0.00 0.16 -0.04 1.99 2.25 1r21A7 GLU 52 HG2 -0.24 0.03 -0.27 -0.04 2.34 1.82 1r21A7 GLU 52 HG3 -0.10 -0.01 -0.01 -0.04 2.34 2.18 1r21A7 ILE 53 H -0.06 0.78 0.51 -0.55 8.25 8.93 1r21A7 ILE 53 HA -0.06 0.16 1.17 -0.75 4.18 4.70 1r21A7 ILE 53 HB -0.03 0.07 0.22 -0.04 1.89 2.12 1r21A7 ILE 53 HG12 -0.14 -0.14 -0.18 -0.04 1.49 1.00 1r21A7 ILE 53 HG13 -0.03 0.08 -0.16 -0.04 1.21 1.06 1r21A7 ILE 53 HG23 -0.01 0.04 -0.23 -0.04 0.93 0.68 1r21A7 ILE 53 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 1r21A7 HIS 54 H 0.08 0.94 0.38 -0.55 8.41 9.27 1r21A7 HIS 54 HA 0.02 0.20 0.75 -0.75 4.63 4.84 1r21A7 HIS 54 HB2 0.02 0.02 0.14 -0.04 3.26 3.40 1r21A7 HIS 54 HB3 0.02 -0.16 0.19 -0.04 3.20 3.21 1r21A7 HIS 54 HD2 0.03 0.04 -0.11 -0.04 6.97 6.88 1r21A7 HIS 54 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 1r21A7 GLU 55 H 0.18 0.13 0.13 -0.55 8.60 8.50 1r21A7 GLU 55 HA 0.07 0.09 0.34 -0.75 4.29 4.03 1r21A7 GLU 55 HB2 0.07 -0.09 0.11 -0.04 2.09 2.13 1r21A7 GLU 55 HB3 0.05 0.06 -0.00 -0.04 1.99 2.06 1r21A7 GLU 55 HG2 0.05 0.05 0.07 -0.04 2.34 2.48 1r21A7 GLU 55 HG3 0.09 -0.05 0.13 -0.04 2.34 2.48 1r21A7 GLN 56 H 0.10 -0.05 -0.29 -0.55 8.47 7.68 1r21A7 GLN 56 HA 0.10 0.23 0.63 -0.75 4.36 4.57 1r21A7 GLN 56 HB2 0.07 -0.00 0.13 -0.04 2.15 2.31 1r21A7 GLN 56 HB3 0.06 0.07 -0.22 -0.04 2.02 1.89 1r21A7 GLN 56 HG2 0.06 -0.10 -0.10 -0.04 2.40 2.22 1r21A7 GLN 56 HG3 0.08 0.00 -0.18 -0.04 2.39 2.25 1r21A7 GLN 56 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 1r21A7 GLN 56 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1r21A7 GLU 57 H 0.13 0.12 -0.15 -0.55 8.60 8.15 1r21A7 GLU 57 HA 0.22 0.22 0.93 -0.75 4.29 4.90 1r21A7 GLU 57 HB2 0.13 -0.10 0.02 -0.04 2.09 2.09 1r21A7 GLU 57 HB3 0.11 0.09 -0.06 -0.04 1.99 2.09 1r21A7 GLU 57 HG2 0.09 -0.12 -0.42 -0.04 2.34 1.85 1r21A7 GLU 57 HG3 0.06 0.01 -0.08 -0.04 2.34 2.29 1r21A7 ALA 58 H 0.01 0.25 0.14 -0.55 8.40 8.25 1r21A7 ALA 58 HA -0.19 0.19 0.79 -0.75 4.34 4.38 1r21A7 ALA 58 HB3 -1.09 -0.00 -0.05 -0.04 1.41 0.23 1r21A7 ILE 59 H -0.03 0.91 0.23 -0.55 8.25 8.82 1r21A7 ILE 59 HA -0.03 0.12 1.11 -0.75 4.18 4.63 1r21A7 ILE 59 HB 0.10 0.02 0.21 -0.04 1.89 2.18 1r21A7 ILE 59 HG12 0.15 0.02 -0.28 -0.04 1.49 1.34 1r21A7 ILE 59 HG13 0.24 -0.03 -0.10 -0.04 1.21 1.28 1r21A7 ILE 59 HG23 -0.07 0.02 -0.11 -0.04 0.93 0.74 1r21A7 ILE 59 HD13 0.05 0.04 -0.18 -0.04 0.88 0.74 1r21A7 LEU 60 H -0.10 0.46 0.29 -0.55 8.37 8.48 1r21A7 LEU 60 HA -0.07 0.11 0.61 -0.75 4.35 4.24 1r21A7 LEU 60 HB2 -0.09 0.01 0.00 -0.04 1.64 1.52 1r21A7 LEU 60 HB3 -0.14 -0.03 0.14 -0.04 1.64 1.57 1r21A7 LEU 60 HG -0.17 -0.10 -0.20 -0.04 1.64 1.13 1r21A7 LEU 60 HD13 -0.17 -0.04 -0.16 -0.04 0.93 0.52 1r21A7 LEU 60 HD23 -0.11 0.02 -0.14 -0.04 0.89 0.62 1r21A7 HIS 61 H -0.08 0.23 0.21 -0.55 8.41 8.23 1r21A7 HIS 61 HA -0.24 0.12 0.78 -0.75 4.63 4.53 1r21A7 HIS 61 HB2 -0.13 0.11 0.15 -0.04 3.26 3.36 1r21A7 HIS 61 HB3 -0.44 -0.02 0.11 -0.04 3.20 2.81 1r21A7 HIS 61 HD2 -0.03 0.00 -0.18 -0.04 6.97 6.71 1r21A7 HIS 61 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 1r21A7 ASN 62 H -0.25 0.15 -0.13 -0.55 8.53 7.76 1r21A7 ASN 62 HA -0.20 -0.01 0.69 -0.75 4.76 4.48 1r21A7 ASN 62 HB2 -0.13 -0.08 0.07 -0.04 2.88 2.69 1r21A7 ASN 62 HB3 -0.15 0.03 -0.03 -0.04 2.79 2.59 1r21A7 ASN 62 HD21 -0.09 0.66 -0.06 -0.04 7.03 7.50 1r21A7 ASN 62 HD22 -0.10 -0.07 -0.36 -0.04 7.74 7.17 1r21A7 PHE 63 H 0.09 0.30 0.28 -0.55 8.34 8.45 1r21A7 PHE 63 HA -0.03 0.14 0.69 -0.75 4.62 4.67 1r21A7 PHE 63 HB2 -0.06 0.23 0.13 -0.04 3.15 3.41 1r21A7 PHE 63 HB3 -0.03 -0.08 0.05 -0.04 3.06 2.96 1r21A7 PHE 63 HD2 -0.02 0.01 -0.26 -0.04 7.28 6.98 1r21A7 PHE 63 HE2 0.02 -0.11 -0.28 -0.04 7.38 6.97 1r21A7 PHE 63 HZ 0.01 -0.06 -0.07 -0.04 7.32 7.16 1r21A7 SER 64 H -0.02 0.18 0.24 -0.55 8.46 8.31 1r21A7 SER 64 HA -0.05 -0.07 0.40 -0.75 4.49 4.03 1r21A7 SER 64 HB2 -0.47 -0.07 0.19 -0.04 3.95 3.56 1r21A7 SER 64 HB3 -0.34 -0.02 0.08 -0.04 3.93 3.61 1r21A7 SER 65 H -0.03 -0.06 0.15 -0.55 8.46 7.98 1r21A7 SER 65 HA -0.02 0.30 0.84 -0.75 4.49 4.85 1r21A7 SER 65 HB2 -0.00 -0.13 0.15 -0.04 3.95 3.92 1r21A7 SER 65 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 1r21A7 THR 66 H -0.01 -0.00 0.14 -0.55 8.28 7.87 1r21A7 THR 66 HA 0.00 0.12 0.45 -0.75 4.39 4.21 1r21A7 THR 66 HB 0.01 0.06 0.03 -0.04 4.32 4.38 1r21A7 THR 66 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 1r21A7 ASN 67 H -0.00 -0.09 -0.25 -0.55 8.53 7.64 1r21A7 ASN 67 HA 0.04 0.29 0.81 -0.75 4.76 5.16 1r21A7 ASN 67 HB2 0.22 -0.04 0.07 -0.04 2.88 3.08 1r21A7 ASN 67 HB3 0.08 0.06 -0.02 -0.04 2.79 2.87 1r21A7 ASN 67 HD21 0.12 0.10 0.01 -0.04 7.03 7.22 1r21A7 ASN 67 HD22 0.09 -0.02 0.03 -0.04 7.74 7.80 1r21A7 PRO 68 HA -0.09 0.01 0.37 -0.51 4.44 4.22 1r21A7 PRO 68 HB2 -0.03 0.08 0.12 -0.04 2.28 2.42 1r21A7 PRO 68 HB3 -0.04 0.16 0.07 -0.04 2.02 2.18 1r21A7 PRO 68 HG2 0.00 -0.05 0.01 -0.04 2.03 1.95 1r21A7 PRO 68 HG3 -0.01 0.05 0.00 -0.04 2.03 2.03 1r21A7 PRO 68 HD2 0.02 0.08 0.05 -0.04 3.68 3.79 1r21A7 PRO 68 HD3 -0.00 0.37 -0.51 -0.04 3.65 3.46 1r21A7 THR 69 H -0.05 0.06 0.17 -0.55 8.28 7.90 1r21A7 THR 69 HA 0.10 0.10 0.42 -0.75 4.39 4.26 1r21A7 THR 69 HB -0.07 -0.05 0.06 -0.04 4.32 4.23 1r21A7 THR 69 HG23 -0.11 -0.02 -0.13 -0.04 1.22 0.92 1r21A7 GLN 70 H -0.00 0.37 0.25 -0.55 8.47 8.55 1r21A7 GLN 70 HA -0.01 0.27 0.99 -0.75 4.36 4.85 1r21A7 GLN 70 HB2 0.01 0.14 0.14 -0.04 2.15 2.40 1r21A7 GLN 70 HB3 0.00 -0.12 -0.15 -0.04 2.02 1.71 1r21A7 GLN 70 HG2 0.00 -0.05 -0.22 -0.04 2.40 2.10 1r21A7 GLN 70 HG3 0.02 0.12 -0.40 -0.04 2.39 2.09 1r21A7 GLN 70 HE21 0.01 -0.03 -0.18 -0.04 6.97 6.73 1r21A7 GLN 70 HE22 0.01 -0.03 -0.09 -0.04 7.69 7.54 1r21A7 VAL 71 H -0.01 1.03 0.29 -0.55 8.24 9.00 1r21A7 VAL 71 HA -0.00 0.36 1.16 -0.75 4.13 4.89 1r21A7 VAL 71 HB -0.02 0.06 0.05 -0.04 2.12 2.17 1r21A7 VAL 71 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1r21A7 VAL 71 HG23 -0.03 -0.02 -0.23 -0.04 0.95 0.63 1r21A7 ASN 72 H 0.00 0.60 0.32 -0.55 8.53 8.91 1r21A7 ASN 72 HA -0.00 0.03 0.38 -0.75 4.76 4.42 1r21A7 ASN 72 HB2 -0.00 0.10 -0.18 -0.04 2.88 2.75 1r21A7 ASN 72 HB3 -0.01 0.03 0.25 -0.04 2.79 3.03 1r21A7 ASN 72 HD21 -0.00 0.04 0.00 -0.04 7.03 7.03 1r21A7 ASN 72 HD22 -0.01 -0.00 0.06 -0.04 7.74 7.75 1r21A7 GLY 73 H 0.00 0.03 -0.68 -0.55 8.43 7.23 1r21A7 GLY 73 HA2 0.00 -0.01 0.17 -0.51 4.01 3.67 1r21A7 GLY 73 HA3 -0.00 0.12 0.56 -0.51 4.01 4.18 1r21A7 SER 74 H -0.01 0.95 -0.18 -0.55 8.46 8.67 1r21A7 SER 74 HA -0.01 0.10 0.85 -0.75 4.49 4.68 1r21A7 SER 74 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 1r21A7 SER 74 HB3 -0.01 0.14 0.15 -0.04 3.93 4.16 1r21A7 VAL 75 H -0.01 0.10 0.16 -0.55 8.24 7.95 1r21A7 VAL 75 HA -0.01 0.16 0.51 -0.75 4.13 4.04 1r21A7 VAL 75 HB -0.01 -0.06 0.07 -0.04 2.12 2.08 1r21A7 VAL 75 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.81 1r21A7 VAL 75 HG23 -0.00 0.02 0.01 -0.04 0.95 0.94 1r21A7 ILE 76 H -0.02 0.44 0.19 -0.55 8.25 8.30 1r21A7 ILE 76 HA -0.04 0.11 0.88 -0.75 4.18 4.37 1r21A7 ILE 76 HB -0.06 -0.00 0.13 -0.04 1.89 1.91 1r21A7 ILE 76 HG12 -0.04 0.15 -0.26 -0.04 1.49 1.31 1r21A7 ILE 76 HG13 -0.06 -0.17 -0.35 -0.04 1.21 0.59 1r21A7 ILE 76 HG23 -0.10 -0.05 -0.11 -0.04 0.93 0.64 1r21A7 ILE 76 HD13 -0.05 0.02 -0.17 -0.04 0.88 0.64 1r21A7 ASP 77 H -0.05 0.19 0.13 -0.55 8.40 8.12 1r21A7 ASP 77 HA -0.04 0.26 0.88 -0.75 4.63 4.98 1r21A7 ASP 77 HB2 -0.03 -0.00 0.15 -0.04 2.71 2.79 1r21A7 ASP 77 HB3 -0.03 0.01 -0.05 -0.04 2.70 2.59 1r21A7 GLU 78 H -0.08 0.10 0.01 -0.55 8.60 8.09 1r21A7 GLU 78 HA -0.09 0.15 0.34 -0.75 4.29 3.94 1r21A7 GLU 78 HB2 -0.05 -0.10 -0.49 -0.04 2.09 1.41 1r21A7 GLU 78 HB3 -0.06 0.08 -0.03 -0.04 1.99 1.93 1r21A7 GLU 78 HG2 -0.05 -0.03 0.19 -0.04 2.34 2.42 1r21A7 GLU 78 HG3 -0.04 0.22 0.27 -0.04 2.34 2.75 1r21A7 PRO 79 HA -0.34 -0.01 0.38 -0.51 4.44 3.95 1r21A7 PRO 79 HB2 -0.27 -0.04 0.07 -0.04 2.28 2.00 1r21A7 PRO 79 HB3 -1.20 0.22 0.25 -0.04 2.02 1.25 1r21A7 PRO 79 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 1r21A7 PRO 79 HG3 -0.03 -0.01 0.14 -0.04 2.03 2.09 1r21A7 PRO 79 HD2 -0.07 0.11 0.21 -0.04 3.68 3.88 1r21A7 PRO 79 HD3 -0.09 0.19 0.21 -0.04 3.65 3.91 1r21A7 VAL 80 H -0.21 0.19 0.28 -0.55 8.24 7.95 1r21A7 VAL 80 HA -0.08 0.16 0.82 -0.75 4.13 4.27 1r21A7 VAL 80 HB -0.05 0.03 0.06 -0.04 2.12 2.12 1r21A7 VAL 80 HG13 -0.07 0.06 -0.24 -0.04 0.97 0.68 1r21A7 VAL 80 HG23 -0.08 -0.02 -0.07 -0.04 0.95 0.75 1r21A7 ARG 81 H -0.03 0.16 0.16 -0.55 8.46 8.20 1r21A7 ARG 81 HA -0.00 0.11 0.77 -0.75 4.34 4.47 1r21A7 ARG 81 HB2 -0.00 0.01 0.07 -0.04 1.90 1.93 1r21A7 ARG 81 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 1r21A7 ARG 81 HG2 0.06 0.05 -0.32 -0.04 1.67 1.41 1r21A7 ARG 81 HG3 0.04 0.00 -0.00 -0.04 1.67 1.68 1r21A7 ARG 81 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 1r21A7 ARG 81 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 1r21A7 LEU 82 H 0.06 0.46 0.33 -0.55 8.37 8.68 1r21A7 LEU 82 HA 0.07 0.12 0.88 -0.75 4.35 4.67 1r21A7 LEU 82 HB2 0.17 0.11 0.15 -0.04 1.64 2.03 1r21A7 LEU 82 HB3 0.28 0.00 -0.04 -0.04 1.64 1.84 1r21A7 LEU 82 HG 0.03 0.04 -0.19 -0.04 1.64 1.49 1r21A7 LEU 82 HD13 -0.03 0.08 -0.03 -0.04 0.93 0.92 1r21A7 LEU 82 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.73 1r21A7 LYS 83 H 0.06 0.15 0.16 -0.55 8.42 8.24 1r21A7 LYS 83 HA 0.10 0.07 0.65 -0.75 4.32 4.39 1r21A7 LYS 83 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 1r21A7 LYS 83 HB3 0.01 0.01 0.09 -0.04 1.79 1.87 1r21A7 LYS 83 HG2 0.02 0.18 -0.07 -0.04 1.46 1.56 1r21A7 LYS 83 HG3 0.05 -0.06 0.10 -0.04 1.46 1.51 1r21A7 LYS 83 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 1r21A7 LYS 83 HD3 0.01 0.02 0.00 -0.04 1.68 1.66 1r21A7 LYS 83 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 1r21A7 LYS 83 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 1r21A7 HIS 84 H 0.11 0.11 0.21 -0.55 8.41 8.29 1r21A7 HIS 84 HA -0.58 0.00 0.43 -0.75 4.63 3.72 1r21A7 HIS 84 HB2 -0.11 0.04 0.21 -0.04 3.26 3.36 1r21A7 HIS 84 HB3 -0.07 -0.01 0.19 -0.04 3.20 3.27 1r21A7 HIS 84 HD2 -0.06 -0.01 -0.05 -0.04 6.97 6.79 1r21A7 HIS 84 HE1 -0.10 0.03 0.12 -0.04 7.75 7.75 1r21A7 GLY 85 H -0.86 0.34 0.48 -0.55 8.43 7.85 1r21A7 GLY 85 HA2 -0.51 -0.04 0.39 -0.51 4.01 3.34 1r21A7 GLY 85 HA3 -0.50 0.08 0.70 -0.51 4.01 3.79 1r21A7 ASP 86 H -0.23 0.28 0.03 -0.55 8.40 7.92 1r21A7 ASP 86 HA -0.04 0.01 0.46 -0.75 4.63 4.30 1r21A7 ASP 86 HB2 0.04 0.15 0.14 -0.04 2.71 3.01 1r21A7 ASP 86 HB3 0.15 -0.08 0.00 -0.04 2.70 2.73 1r21A7 VAL 87 H 0.00 0.09 0.28 -0.55 8.24 8.06 1r21A7 VAL 87 HA 0.04 0.17 1.07 -0.75 4.13 4.66 1r21A7 VAL 87 HB 0.00 -0.12 0.21 -0.04 2.12 2.17 1r21A7 VAL 87 HG13 0.02 0.01 -0.18 -0.04 0.97 0.79 1r21A7 VAL 87 HG23 -0.02 0.04 -0.08 -0.04 0.95 0.85 1r21A7 ILE 88 H 0.10 1.12 0.52 -0.55 8.25 9.44 1r21A7 ILE 88 HA 0.01 0.31 1.17 -0.75 4.18 4.92 1r21A7 ILE 88 HB 0.09 -0.03 0.05 -0.04 1.89 1.96 1r21A7 ILE 88 HG12 -0.01 0.03 -0.18 -0.04 1.49 1.29 1r21A7 ILE 88 HG13 0.08 -0.06 -0.37 -0.04 1.21 0.83 1r21A7 ILE 88 HG23 -0.17 -0.00 -0.12 -0.04 0.93 0.60 1r21A7 ILE 88 HD13 0.00 -0.02 -0.21 -0.04 0.88 0.61 1r21A7 THR 89 H 0.01 0.86 0.37 -0.55 8.28 8.97 1r21A7 THR 89 HA 0.11 0.21 1.21 -0.75 4.39 5.17 1r21A7 THR 89 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 1r21A7 THR 89 HG23 0.03 0.10 -0.30 -0.04 1.22 1.02 1r21A7 ILE 90 H 0.11 0.47 0.19 -0.55 8.25 8.47 1r21A7 ILE 90 HA 0.00 0.09 0.49 -0.75 4.18 4.02 1r21A7 ILE 90 HB -0.05 -0.15 0.16 -0.04 1.89 1.81 1r21A7 ILE 90 HG12 0.13 0.10 -0.01 -0.04 1.49 1.67 1r21A7 ILE 90 HG13 -0.09 0.01 -0.04 -0.04 1.21 1.05 1r21A7 ILE 90 HG23 -0.58 0.07 0.06 -0.04 0.93 0.44 1r21A7 ILE 90 HD13 -0.23 -0.01 -0.18 -0.04 0.88 0.42 1r21A7 ILE 91 H -0.17 0.04 0.08 -0.55 8.25 7.65 1r21A7 ILE 91 HA 0.02 0.21 0.37 -0.75 4.18 4.03 1r21A7 ILE 91 HB -0.05 -0.14 0.03 -0.04 1.89 1.68 1r21A7 ILE 91 HG12 0.08 0.10 -0.05 -0.04 1.49 1.58 1r21A7 ILE 91 HG13 -0.04 -0.07 -0.03 -0.04 1.21 1.02 1r21A7 ILE 91 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1r21A7 ILE 91 HD13 0.07 -0.03 -0.28 -0.04 0.88 0.60 1r21A7 ASP 92 H -0.00 -0.09 -0.09 -0.55 8.40 7.67 1r21A7 ASP 92 HA 0.01 0.26 0.62 -0.75 4.63 4.77 1r21A7 ASP 92 HB2 0.01 0.04 0.12 -0.04 2.71 2.84 1r21A7 ASP 92 HB3 0.01 0.07 -0.15 -0.04 2.70 2.59 1r21A7 ARG 93 H 0.05 -0.06 -0.10 -0.55 8.46 7.80 1r21A7 ARG 93 HA 0.02 0.34 0.90 -0.75 4.34 4.85 1r21A7 ARG 93 HB2 0.28 -0.16 -0.01 -0.04 1.90 1.97 1r21A7 ARG 93 HB3 0.10 0.12 -0.04 -0.04 1.80 1.93 1r21A7 ARG 93 HG2 0.03 0.22 -0.05 -0.04 1.67 1.82 1r21A7 ARG 93 HG3 0.06 -0.17 -0.38 -0.04 1.67 1.14 1r21A7 ARG 93 HD2 0.17 -0.12 -0.10 -0.04 3.22 3.13 1r21A7 ARG 93 HD3 0.12 0.09 -0.06 -0.04 3.22 3.34 1r21A7 SER 94 H -0.07 0.35 0.14 -0.55 8.46 8.33 1r21A7 SER 94 HA 0.09 0.21 1.12 -0.75 4.49 5.16 1r21A7 SER 94 HB2 -0.03 -0.04 0.00 -0.04 3.95 3.84 1r21A7 SER 94 HB3 0.01 0.02 -0.03 -0.04 3.93 3.89 1r21A7 PHE 95 H 0.28 1.15 0.51 -0.55 8.34 9.73 1r21A7 PHE 95 HA 0.08 0.22 1.04 -0.75 4.62 5.21 1r21A7 PHE 95 HB2 0.08 -0.04 0.03 -0.04 3.15 3.18 1r21A7 PHE 95 HB3 0.21 0.00 -0.08 -0.04 3.06 3.16 1r21A7 PHE 95 HD2 0.12 -0.00 -0.25 -0.04 7.28 7.11 1r21A7 PHE 95 HE2 -0.01 -0.02 -0.16 -0.04 7.38 7.15 1r21A7 PHE 95 HZ 0.02 0.08 -0.15 -0.04 7.32 7.23 1r21A7 ARG 96 H 0.14 0.69 0.38 -0.55 8.46 9.12 1r21A7 ARG 96 HA 0.10 0.14 1.15 -0.75 4.34 4.97 1r21A7 ARG 96 HB2 0.00 -0.03 0.17 -0.04 1.90 2.00 1r21A7 ARG 96 HB3 -0.01 0.06 -0.01 -0.04 1.80 1.80 1r21A7 ARG 96 HG2 0.01 0.01 -0.09 -0.04 1.67 1.56 1r21A7 ARG 96 HG3 0.01 -0.05 -0.48 -0.04 1.67 1.11 1r21A7 ARG 96 HD2 -0.02 -0.03 -0.12 -0.04 3.22 3.01 1r21A7 ARG 96 HD3 -0.04 -0.02 -0.12 -0.04 3.22 3.01 1r21A7 TYR 97 H 0.13 0.75 0.21 -0.55 8.29 8.83 1r21A7 TYR 97 HA 0.09 0.19 0.99 -0.75 4.56 5.08 1r21A7 TYR 97 HB2 0.11 0.00 -0.09 -0.04 3.06 3.04 1r21A7 TYR 97 HB3 0.05 0.04 0.05 -0.04 2.98 3.08 1r21A7 TYR 97 HD2 0.08 0.05 -0.14 -0.04 7.15 7.09 1r21A7 TYR 97 HE2 0.10 0.16 -0.18 -0.04 6.85 6.88 1r21A7 GLU 98 H 0.17 0.53 0.26 -0.55 8.60 9.01 1r21A7 GLU 98 HA -0.30 -0.07 0.94 -0.75 4.29 4.10 1r21A7 GLU 98 HB2 -0.17 0.03 0.08 -0.04 2.09 1.98 1r21A7 GLU 98 HB3 -0.08 -0.02 -0.21 -0.04 1.99 1.63 1r21A7 GLU 98 HG2 0.06 0.00 -0.08 -0.04 2.34 2.29 1r21A7 GLU 98 HG3 0.17 0.06 -0.44 -0.04 2.34 2.10 1r21A7 ASN 99 H 0.44 0.12 0.22 -0.55 8.53 8.76 1r21A7 ASN 99 HA 0.10 0.21 1.09 -0.75 4.76 5.41 1r21A7 ASN 99 HB2 -0.13 -0.05 0.12 -0.04 2.88 2.78 1r21A7 ASN 99 HB3 0.01 0.10 0.03 -0.04 2.79 2.89 1r21A7 ASN 99 HD21 0.21 0.08 0.01 -0.04 7.03 7.28 1r21A7 ASN 99 HD22 0.50 -0.04 -0.22 -0.04 7.74 7.94 1r21A7 GLU 100 H 0.04 0.68 0.29 -0.55 8.60 9.06 1r21A7 GLU 100 HA -0.02 0.17 0.50 -0.75 4.29 4.19 1r21A7 GLU 100 HB2 0.05 0.03 0.06 -0.04 2.09 2.19 1r21A7 GLU 100 HB3 0.06 -0.12 0.22 -0.04 1.99 2.11 1r21A7 GLU 100 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 1r21A7 GLU 100 HG3 0.02 0.01 0.04 -0.04 2.34 2.37