============================================================================= 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 -6.719 12.461 -9.654 -99.200 -91.000 TRP6 2 1.020 -8.800 11.445 -10.272 -99.200 -91.000 HIS 19 0.900 -10.415 1.395 -8.707 -99.200 -91.000 PHE 20 1.000 -9.827 -0.679 1.446 -99.200 -91.000 PHE 29 1.000 -2.663 -4.916 2.195 -99.200 -91.000 HIS 48 0.900 0.578 -11.972 4.190 -99.200 -91.000 HIS 54 0.900 2.882 7.832 9.408 -99.200 -91.000 HIS 61 0.900 5.222 -0.471 9.929 -99.200 -91.000 PHE 63 1.000 1.599 -6.863 11.207 -99.200 -91.000 HIS 84 0.900 2.589 8.261 -7.117 -99.200 -91.000 PHE 95 1.000 -3.936 -5.915 -2.386 -99.200 -91.000 TYR 97 0.840 1.333 5.198 -1.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r21A3 MET 1 H -3.45 0.00 0.07 -0.55 8.47 4.55 1r21A3 MET 1 HA -1.26 -0.02 0.14 -0.75 4.52 2.62 1r21A3 MET 1 HB2 -0.33 -0.03 -0.02 -0.04 2.15 1.73 1r21A3 MET 1 HB3 -0.35 0.02 -0.01 -0.04 2.03 1.65 1r21A3 MET 1 HG2 -0.37 0.00 0.03 -0.04 2.63 2.25 1r21A3 MET 1 HG3 -0.40 -0.02 0.03 -0.04 2.56 2.14 1r21A3 MET 1 HE3 -0.14 0.00 -0.00 -0.04 2.10 1.92 1r21A3 TRP 2 H -0.08 0.13 0.08 -0.55 7.97 7.55 1r21A3 TRP 2 HA 0.01 0.00 0.36 -0.75 4.62 4.23 1r21A3 TRP 2 HB2 0.00 0.14 0.23 -0.04 3.23 3.56 1r21A3 TRP 2 HB3 0.01 -0.03 0.11 -0.04 3.23 3.28 1r21A3 TRP 2 HD1 -0.01 0.00 -0.10 -0.04 7.22 7.08 1r21A3 TRP 2 HE1 -0.00 0.02 -0.07 -0.04 10.20 10.10 1r21A3 TRP 2 HE3 -0.00 0.09 0.11 -0.04 7.59 7.75 1r21A3 TRP 2 HZ2 -0.00 0.04 -0.03 -0.04 7.44 7.41 1r21A3 TRP 2 HZ3 -0.00 0.06 0.02 -0.04 7.13 7.17 1r21A3 TRP 2 HH2 -0.00 0.05 -0.00 -0.04 7.19 7.19 1r21A3 PRO 3 HA 0.02 0.12 0.36 -0.51 4.44 4.43 1r21A3 PRO 3 HB2 0.02 0.03 -0.05 -0.04 2.28 2.24 1r21A3 PRO 3 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1r21A3 PRO 3 HG2 0.05 0.03 0.02 -0.04 2.03 2.09 1r21A3 PRO 3 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 1r21A3 PRO 3 HD2 0.16 0.05 0.16 -0.04 3.68 4.01 1r21A3 PRO 3 HD3 -0.08 0.02 -0.12 -0.04 3.65 3.44 1r21A3 THR 4 H 0.13 0.05 -0.20 -0.55 8.28 7.71 1r21A3 THR 4 HA 0.09 0.22 0.81 -0.75 4.39 4.76 1r21A3 THR 4 HB 0.07 0.01 0.13 -0.04 4.32 4.48 1r21A3 THR 4 HG23 0.05 -0.01 -0.22 -0.04 1.22 0.99 1r21A3 ARG 5 H 0.11 0.13 0.13 -0.55 8.46 8.28 1r21A3 ARG 5 HA 0.17 0.06 0.53 -0.75 4.34 4.35 1r21A3 ARG 5 HB2 0.14 0.01 0.08 -0.04 1.90 2.09 1r21A3 ARG 5 HB3 0.28 -0.00 -0.03 -0.04 1.80 2.00 1r21A3 ARG 5 HG2 0.25 -0.03 -0.02 -0.04 1.67 1.83 1r21A3 ARG 5 HG3 0.15 0.03 0.02 -0.04 1.67 1.83 1r21A3 ARG 5 HD2 0.22 -0.06 -0.18 -0.04 3.22 3.16 1r21A3 ARG 5 HD3 0.20 0.00 -0.20 -0.04 3.22 3.18 1r21A3 ARG 6 H 0.16 0.43 0.34 -0.55 8.46 8.84 1r21A3 ARG 6 HA 0.13 0.09 0.90 -0.75 4.34 4.70 1r21A3 ARG 6 HB2 0.08 0.06 -0.12 -0.04 1.90 1.87 1r21A3 ARG 6 HB3 0.01 0.00 0.06 -0.04 1.80 1.84 1r21A3 ARG 6 HG2 0.04 0.07 -0.29 -0.04 1.67 1.44 1r21A3 ARG 6 HG3 0.06 -0.04 -0.03 -0.04 1.67 1.62 1r21A3 ARG 6 HD2 -0.17 -0.01 -0.09 -0.04 3.22 2.91 1r21A3 ARG 6 HD3 -0.18 -0.01 -0.07 -0.04 3.22 2.91 1r21A3 LEU 7 H 0.19 0.35 0.14 -0.55 8.37 8.50 1r21A3 LEU 7 HA 0.21 0.20 1.07 -0.75 4.35 5.08 1r21A3 LEU 7 HB2 0.22 -0.03 -0.03 -0.04 1.64 1.76 1r21A3 LEU 7 HB3 0.30 0.07 0.09 -0.04 1.64 2.06 1r21A3 LEU 7 HG 0.33 0.04 -0.17 -0.04 1.64 1.81 1r21A3 LEU 7 HD13 0.27 0.02 -0.24 -0.04 0.93 0.93 1r21A3 LEU 7 HD23 0.16 -0.01 -0.16 -0.04 0.89 0.84 1r21A3 VAL 8 H 0.15 0.57 0.32 -0.55 8.24 8.73 1r21A3 VAL 8 HA 0.20 0.17 1.03 -0.75 4.13 4.78 1r21A3 VAL 8 HB 0.02 0.02 0.09 -0.04 2.12 2.21 1r21A3 VAL 8 HG13 0.08 0.02 -0.23 -0.04 0.97 0.80 1r21A3 VAL 8 HG23 -0.12 -0.02 -0.24 -0.04 0.95 0.53 1r21A3 THR 9 H 0.13 0.80 0.23 -0.55 8.28 8.90 1r21A3 THR 9 HA -0.29 0.13 1.06 -0.75 4.39 4.54 1r21A3 THR 9 HB -0.06 0.10 0.17 -0.04 4.32 4.49 1r21A3 THR 9 HG23 -0.64 0.04 -0.10 -0.04 1.22 0.48 1r21A3 ILE 10 H -0.19 0.33 0.14 -0.55 8.25 7.98 1r21A3 ILE 10 HA -0.06 0.02 0.64 -0.75 4.18 4.03 1r21A3 ILE 10 HB -0.09 -0.04 0.03 -0.04 1.89 1.75 1r21A3 ILE 10 HG12 -0.03 0.18 -0.04 -0.04 1.49 1.55 1r21A3 ILE 10 HG13 -0.05 -0.06 -0.12 -0.04 1.21 0.95 1r21A3 ILE 10 HG23 -0.04 -0.06 -0.20 -0.04 0.93 0.59 1r21A3 ILE 10 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 1r21A3 LYS 11 H -0.06 0.14 0.11 -0.55 8.42 8.07 1r21A3 LYS 11 HA -0.08 0.08 0.44 -0.75 4.32 4.01 1r21A3 LYS 11 HB2 -0.05 0.02 0.14 -0.04 1.87 1.94 1r21A3 LYS 11 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.74 1r21A3 LYS 11 HG2 -0.03 -0.00 -0.19 -0.04 1.46 1.19 1r21A3 LYS 11 HG3 -0.04 0.01 0.06 -0.04 1.46 1.45 1r21A3 LYS 11 HD2 -0.03 0.01 0.02 -0.04 1.69 1.66 1r21A3 LYS 11 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1r21A3 LYS 11 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1r21A3 LYS 11 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1r21A3 ARG 12 H -0.04 0.13 -0.07 -0.55 8.46 7.93 1r21A3 ARG 12 HA -0.04 0.18 0.54 -0.75 4.34 4.26 1r21A3 ARG 12 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 1r21A3 ARG 12 HB3 -0.03 0.13 -0.19 -0.04 1.80 1.67 1r21A3 ARG 12 HG2 -0.02 -0.07 -0.11 -0.04 1.67 1.42 1r21A3 ARG 12 HG3 -0.02 -0.03 -0.25 -0.04 1.67 1.33 1r21A3 ARG 12 HD2 -0.02 0.01 -0.09 -0.04 3.22 3.08 1r21A3 ARG 12 HD3 -0.02 0.03 -0.10 -0.04 3.22 3.10 1r21A3 SER 13 H -0.02 0.15 0.05 -0.55 8.46 8.09 1r21A3 SER 13 HA -0.02 0.06 0.28 -0.75 4.49 4.06 1r21A3 SER 13 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 1r21A3 SER 13 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 1r21A3 GLY 14 H -0.02 0.10 0.08 -0.55 8.43 8.04 1r21A3 GLY 14 HA2 -0.03 0.21 0.85 -0.51 4.01 4.54 1r21A3 GLY 14 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.82 1r21A3 VAL 15 H -0.03 0.34 -0.12 -0.55 8.24 7.88 1r21A3 VAL 15 HA -0.02 0.19 0.88 -0.75 4.13 4.43 1r21A3 VAL 15 HB -0.01 0.01 0.06 -0.04 2.12 2.13 1r21A3 VAL 15 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.74 1r21A3 VAL 15 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 1r21A3 ASP 16 H -0.00 0.14 0.12 -0.55 8.40 8.11 1r21A3 ASP 16 HA 0.02 0.07 0.55 -0.75 4.63 4.52 1r21A3 ASP 16 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1r21A3 ASP 16 HB3 0.04 -0.02 0.18 -0.04 2.70 2.85 1r21A3 GLY 17 H 0.03 0.15 0.09 -0.55 8.43 8.15 1r21A3 GLY 17 HA2 -0.04 0.10 0.85 -0.51 4.01 4.41 1r21A3 GLY 17 HA3 -0.04 0.11 0.56 -0.51 4.01 4.13 1r21A3 PRO 18 HA -0.22 -0.00 0.47 -0.51 4.44 4.17 1r21A3 PRO 18 HB2 0.04 0.03 0.05 -0.04 2.28 2.36 1r21A3 PRO 18 HB3 -0.02 0.03 0.15 -0.04 2.02 2.15 1r21A3 PRO 18 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 1r21A3 PRO 18 HG3 -0.04 0.01 0.12 -0.04 2.03 2.08 1r21A3 PRO 18 HD2 -0.06 0.21 0.20 -0.04 3.68 3.98 1r21A3 PRO 18 HD3 -0.05 0.03 0.26 -0.04 3.65 3.84 1r21A3 HIS 19 H -0.20 0.08 0.25 -0.55 8.41 7.99 1r21A3 HIS 19 HA 0.10 0.14 0.99 -0.75 4.63 5.11 1r21A3 HIS 19 HB2 0.04 -0.02 0.06 -0.04 3.26 3.30 1r21A3 HIS 19 HB3 0.06 -0.02 0.13 -0.04 3.20 3.32 1r21A3 HIS 19 HD2 0.02 0.02 -0.33 -0.04 6.97 6.63 1r21A3 HIS 19 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.66 1r21A3 PHE 20 H 0.29 0.45 0.22 -0.55 8.34 8.74 1r21A3 PHE 20 HA 0.08 0.16 0.76 -0.75 4.62 4.86 1r21A3 PHE 20 HB2 0.12 0.02 -0.26 -0.04 3.15 2.99 1r21A3 PHE 20 HB3 0.10 -0.11 0.12 -0.04 3.06 3.13 1r21A3 PHE 20 HD2 0.02 -0.05 -0.08 -0.04 7.28 7.13 1r21A3 PHE 20 HE2 -0.03 -0.07 0.09 -0.04 7.38 7.32 1r21A3 PHE 20 HZ -0.05 -0.04 0.16 -0.04 7.32 7.35 1r21A3 PRO 21 HA 0.04 0.02 0.47 -0.51 4.44 4.46 1r21A3 PRO 21 HB2 -0.12 0.00 0.01 -0.04 2.28 2.13 1r21A3 PRO 21 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1r21A3 PRO 21 HG2 -0.08 0.05 0.06 -0.04 2.03 2.02 1r21A3 PRO 21 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1r21A3 PRO 21 HD2 -0.39 0.14 0.18 -0.04 3.68 3.57 1r21A3 PRO 21 HD3 -0.04 0.12 -0.02 -0.04 3.65 3.66 1r21A3 LEU 22 H 0.07 0.29 0.19 -0.55 8.37 8.38 1r21A3 LEU 22 HA 0.13 0.10 0.71 -0.75 4.35 4.54 1r21A3 LEU 22 HB2 0.09 0.09 0.17 -0.04 1.64 1.94 1r21A3 LEU 22 HB3 0.07 0.07 0.01 -0.04 1.64 1.75 1r21A3 LEU 22 HG 0.17 -0.02 -0.07 -0.04 1.64 1.68 1r21A3 LEU 22 HD13 0.12 -0.04 -0.26 -0.04 0.93 0.71 1r21A3 LEU 22 HD23 0.18 0.03 -0.10 -0.04 0.89 0.96 1r21A3 SER 23 H 0.00 0.33 0.09 -0.55 8.46 8.34 1r21A3 SER 23 HA 0.01 0.15 0.61 -0.75 4.49 4.50 1r21A3 SER 23 HB2 -0.03 0.02 0.05 -0.04 3.95 3.95 1r21A3 SER 23 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.92 1r21A3 LEU 24 H 0.05 0.06 -0.03 -0.55 8.37 7.91 1r21A3 LEU 24 HA 0.01 0.18 0.89 -0.75 4.35 4.68 1r21A3 LEU 24 HB2 0.05 0.05 0.05 -0.04 1.64 1.75 1r21A3 LEU 24 HB3 0.01 -0.04 0.07 -0.04 1.64 1.65 1r21A3 LEU 24 HG 0.03 -0.09 -0.18 -0.04 1.64 1.36 1r21A3 LEU 24 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 1r21A3 LEU 24 HD23 0.01 0.04 -0.05 -0.04 0.89 0.84 1r21A3 SER 25 H -0.01 0.18 0.12 -0.55 8.46 8.20 1r21A3 SER 25 HA -0.02 0.13 0.41 -0.75 4.49 4.25 1r21A3 SER 25 HB2 -0.08 0.24 0.17 -0.04 3.95 4.25 1r21A3 SER 25 HB3 -0.02 0.00 0.11 -0.04 3.93 3.97 1r21A3 THR 26 H -0.02 0.03 -0.37 -0.55 8.28 7.38 1r21A3 THR 26 HA -0.04 0.13 0.99 -0.75 4.39 4.71 1r21A3 THR 26 HB -0.01 0.03 -0.08 -0.04 4.32 4.22 1r21A3 THR 26 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.99 1r21A3 CYS 27 H -0.03 0.68 0.17 -0.55 8.50 8.77 1r21A3 CYS 27 HA -0.11 0.10 0.88 -0.75 4.58 4.69 1r21A3 CYS 27 HB2 -0.06 0.05 0.01 -0.04 2.97 2.93 1r21A3 CYS 27 HB3 -0.07 0.19 0.23 -0.04 2.97 3.29 1r21A3 LEU 28 H -0.21 0.10 0.27 -0.55 8.37 7.99 1r21A3 LEU 28 HA 0.04 0.19 1.12 -0.75 4.35 4.95 1r21A3 LEU 28 HB2 0.00 0.03 -0.11 -0.04 1.64 1.53 1r21A3 LEU 28 HB3 -0.06 -0.10 0.08 -0.04 1.64 1.51 1r21A3 LEU 28 HG 0.18 0.12 0.14 -0.04 1.64 2.04 1r21A3 LEU 28 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 1r21A3 LEU 28 HD23 -0.00 -0.02 -0.26 -0.04 0.89 0.57 1r21A3 PHE 29 H 0.28 0.73 0.42 -0.55 8.34 9.21 1r21A3 PHE 29 HA -0.16 0.42 0.97 -0.75 4.62 5.10 1r21A3 PHE 29 HB2 -0.01 -0.18 0.15 -0.04 3.15 3.07 1r21A3 PHE 29 HB3 -0.16 0.00 0.01 -0.04 3.06 2.87 1r21A3 PHE 29 HD2 -0.41 0.11 -0.21 -0.04 7.28 6.73 1r21A3 PHE 29 HE2 -1.22 -0.02 -0.20 -0.04 7.38 5.90 1r21A3 PHE 29 HZ -0.33 0.01 -0.20 -0.04 7.32 6.76 1r21A3 GLY 30 H 0.02 0.50 0.29 -0.55 8.43 8.69 1r21A3 GLY 30 HA2 0.06 0.10 0.43 -0.51 4.01 4.08 1r21A3 GLY 30 HA3 0.05 0.34 0.67 -0.51 4.01 4.55 1r21A3 ARG 31 H 0.02 0.20 -0.01 -0.55 8.46 8.13 1r21A3 ARG 31 HA 0.01 0.31 0.52 -0.75 4.34 4.43 1r21A3 ARG 31 HB2 0.01 -0.13 0.03 -0.04 1.90 1.76 1r21A3 ARG 31 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.74 1r21A3 ARG 31 HG2 0.01 0.02 0.12 -0.04 1.67 1.78 1r21A3 ARG 31 HG3 0.01 -0.06 -0.10 -0.04 1.67 1.48 1r21A3 ARG 31 HD2 0.01 0.26 0.00 -0.04 3.22 3.45 1r21A3 ARG 31 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.09 1r21A3 GLY 32 H -0.00 -0.01 -0.06 -0.55 8.43 7.82 1r21A3 GLY 32 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 1r21A3 GLY 32 HA3 -0.01 0.00 0.25 -0.51 4.01 3.74 1r21A3 ILE 33 H -0.01 0.09 0.18 -0.55 8.25 7.96 1r21A3 ILE 33 HA -0.00 0.21 0.45 -0.75 4.18 4.09 1r21A3 ILE 33 HB 0.00 0.02 0.14 -0.04 1.89 2.01 1r21A3 ILE 33 HG12 0.01 0.03 -0.12 -0.04 1.49 1.37 1r21A3 ILE 33 HG13 0.01 0.05 0.07 -0.04 1.21 1.31 1r21A3 ILE 33 HG23 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1r21A3 ILE 33 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 1r21A3 GLU 34 H -0.01 -0.00 -0.14 -0.55 8.60 7.90 1r21A3 GLU 34 HA -0.01 0.06 0.22 -0.75 4.29 3.81 1r21A3 GLU 34 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 1r21A3 GLU 34 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.94 1r21A3 GLU 34 HG2 -0.03 -0.16 -0.21 -0.04 2.34 1.91 1r21A3 GLU 34 HG3 -0.04 0.09 -0.47 -0.04 2.34 1.88 1r21A3 CYS 35 H -0.03 0.07 -1.66 -0.55 8.50 6.34 1r21A3 CYS 35 HA -0.07 -0.08 0.43 -0.75 4.58 4.12 1r21A3 CYS 35 HB2 -0.06 0.17 -0.22 -0.04 2.97 2.82 1r21A3 CYS 35 HB3 -0.10 -0.05 -0.45 -0.04 2.97 2.32 1r21A3 ASP 36 H -0.14 -0.03 0.26 -0.55 8.40 7.94 1r21A3 ASP 36 HA 0.06 0.09 0.45 -0.75 4.63 4.48 1r21A3 ASP 36 HB2 -0.26 -0.38 0.37 -0.04 2.71 2.40 1r21A3 ASP 36 HB3 -0.16 0.04 0.07 -0.04 2.70 2.61 1r21A3 ILE 37 H -0.48 0.66 -0.00 -0.55 8.25 7.87 1r21A3 ILE 37 HA -0.57 0.18 0.86 -0.75 4.18 3.89 1r21A3 ILE 37 HB -1.21 -0.06 0.13 -0.04 1.89 0.70 1r21A3 ILE 37 HG12 -1.14 -0.12 -0.26 -0.04 1.49 -0.08 1r21A3 ILE 37 HG13 -1.64 -0.09 -0.20 -0.04 1.21 -0.76 1r21A3 ILE 37 HG23 -0.36 -0.01 -0.13 -0.04 0.93 0.39 1r21A3 ILE 37 HD13 -1.12 0.03 -0.13 -0.04 0.88 -0.38 1r21A3 ARG 38 H -0.07 0.24 -0.06 -0.55 8.46 8.01 1r21A3 ARG 38 HA -0.03 0.34 0.53 -0.75 4.34 4.42 1r21A3 ARG 38 HB2 0.00 0.14 0.07 -0.04 1.90 2.08 1r21A3 ARG 38 HB3 0.03 -0.09 0.09 -0.04 1.80 1.78 1r21A3 ARG 38 HG2 0.02 -0.13 -0.38 -0.04 1.67 1.13 1r21A3 ARG 38 HG3 0.00 0.24 -0.11 -0.04 1.67 1.76 1r21A3 ARG 38 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1r21A3 ARG 38 HD3 0.02 -0.07 -0.06 -0.04 3.22 3.08 1r21A3 ILE 39 H 0.01 0.62 0.08 -0.55 8.25 8.41 1r21A3 ILE 39 HA 0.06 0.17 0.86 -0.75 4.18 4.52 1r21A3 ILE 39 HB 0.02 -0.09 -0.03 -0.04 1.89 1.75 1r21A3 ILE 39 HG12 0.20 0.05 -0.17 -0.04 1.49 1.53 1r21A3 ILE 39 HG13 0.07 0.19 -0.36 -0.04 1.21 1.07 1r21A3 ILE 39 HG23 0.04 -0.03 -0.18 -0.04 0.93 0.72 1r21A3 ILE 39 HD13 0.08 -0.04 -0.08 -0.04 0.88 0.79 1r21A3 GLN 40 H 0.04 0.22 0.01 -0.55 8.47 8.18 1r21A3 GLN 40 HA 0.01 0.17 0.76 -0.75 4.36 4.54 1r21A3 GLN 40 HB2 0.02 0.01 0.19 -0.04 2.15 2.32 1r21A3 GLN 40 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1r21A3 GLN 40 HG2 0.02 0.05 -0.09 -0.04 2.40 2.33 1r21A3 GLN 40 HG3 0.02 0.00 -0.18 -0.04 2.39 2.19 1r21A3 GLN 40 HE21 0.02 0.03 -0.05 -0.04 6.97 6.93 1r21A3 GLN 40 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1r21A3 LEU 41 H 0.01 0.42 -0.09 -0.55 8.37 8.16 1r21A3 LEU 41 HA 0.01 0.20 0.63 -0.75 4.35 4.43 1r21A3 LEU 41 HB2 0.01 -0.03 -0.34 -0.04 1.64 1.25 1r21A3 LEU 41 HB3 -0.00 -0.20 -0.06 -0.04 1.64 1.33 1r21A3 LEU 41 HG 0.00 -0.01 0.09 -0.04 1.64 1.68 1r21A3 LEU 41 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1r21A3 LEU 41 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1r21A3 PRO 42 HA 0.01 0.11 0.41 -0.51 4.44 4.46 1r21A3 PRO 42 HB2 0.01 0.06 -0.01 -0.04 2.28 2.29 1r21A3 PRO 42 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1r21A3 PRO 42 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1r21A3 PRO 42 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1r21A3 PRO 42 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 1r21A3 PRO 42 HD3 0.01 0.17 0.12 -0.04 3.65 3.90 1r21A3 VAL 43 H 0.00 0.02 -0.34 -0.55 8.24 7.38 1r21A3 VAL 43 HA 0.02 0.11 0.44 -0.75 4.13 3.94 1r21A3 VAL 43 HB 0.01 0.03 0.00 -0.04 2.12 2.12 1r21A3 VAL 43 HG13 0.01 0.01 -0.01 -0.04 0.97 0.93 1r21A3 VAL 43 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1r21A3 VAL 44 H -0.01 0.14 -0.32 -0.55 8.24 7.50 1r21A3 VAL 44 HA -0.08 0.08 0.59 -0.75 4.13 3.96 1r21A3 VAL 44 HB -0.04 0.13 0.01 -0.04 2.12 2.17 1r21A3 VAL 44 HG13 -0.26 0.04 0.02 -0.04 0.97 0.73 1r21A3 VAL 44 HG23 -0.12 -0.02 -0.07 -0.04 0.95 0.69 1r21A3 SER 45 H 0.21 0.07 0.15 -0.55 8.46 8.33 1r21A3 SER 45 HA 0.07 0.26 0.77 -0.75 4.49 4.84 1r21A3 SER 45 HB2 0.13 0.11 0.02 -0.04 3.95 4.17 1r21A3 SER 45 HB3 0.29 -0.01 -0.02 -0.04 3.93 4.15 1r21A3 LYS 46 H 0.03 0.24 0.16 -0.55 8.42 8.29 1r21A3 LYS 46 HA 0.01 -0.22 0.54 -0.75 4.32 3.90 1r21A3 LYS 46 HB2 -0.02 0.04 0.14 -0.04 1.87 1.99 1r21A3 LYS 46 HB3 -0.02 0.02 0.04 -0.04 1.79 1.80 1r21A3 LYS 46 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.43 1r21A3 LYS 46 HG3 0.01 0.04 0.12 -0.04 1.46 1.58 1r21A3 LYS 46 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1r21A3 LYS 46 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.64 1r21A3 LYS 46 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1r21A3 LYS 46 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1r21A3 GLN 47 H -0.00 0.06 -0.23 -0.55 8.47 7.75 1r21A3 GLN 47 HA -0.05 0.27 0.83 -0.75 4.36 4.66 1r21A3 GLN 47 HB2 -0.18 -0.07 0.03 -0.04 2.15 1.89 1r21A3 GLN 47 HB3 -0.49 0.05 0.14 -0.04 2.02 1.68 1r21A3 GLN 47 HG2 -0.42 0.01 -0.05 -0.04 2.40 1.90 1r21A3 GLN 47 HG3 -0.42 0.05 -0.04 -0.04 2.39 1.94 1r21A3 GLN 47 HE21 -0.11 0.02 -0.12 -0.04 6.97 6.71 1r21A3 GLN 47 HE22 -0.07 -0.07 -0.18 -0.04 7.69 7.34 1r21A3 HIS 48 H 0.21 0.57 -0.04 -0.55 8.41 8.61 1r21A3 HIS 48 HA 0.12 0.02 0.59 -0.75 4.63 4.60 1r21A3 HIS 48 HB2 0.07 0.10 0.10 -0.04 3.26 3.49 1r21A3 HIS 48 HB3 0.10 -0.04 0.14 -0.04 3.20 3.35 1r21A3 HIS 48 HD2 -0.09 -0.03 -0.10 -0.04 6.97 6.71 1r21A3 HIS 48 HE1 0.01 0.13 0.08 -0.04 7.75 7.93 1r21A3 CYS 49 H 0.37 0.34 0.25 -0.55 8.50 8.91 1r21A3 CYS 49 HA 0.05 0.26 0.61 -0.75 4.58 4.74 1r21A3 CYS 49 HB2 -0.10 -0.05 -0.03 -0.04 2.97 2.76 1r21A3 CYS 49 HB3 -0.07 0.02 -0.16 -0.04 2.97 2.72 1r21A3 LYS 50 H 0.01 0.10 -0.01 -0.55 8.42 7.97 1r21A3 LYS 50 HA 0.34 0.09 0.82 -0.75 4.32 4.81 1r21A3 LYS 50 HB2 0.13 0.16 -0.14 -0.04 1.87 1.98 1r21A3 LYS 50 HB3 0.31 -0.02 -0.17 -0.04 1.79 1.86 1r21A3 LYS 50 HG2 0.08 0.11 0.01 -0.04 1.46 1.62 1r21A3 LYS 50 HG3 0.14 -0.03 -0.09 -0.04 1.46 1.44 1r21A3 LYS 50 HD2 0.42 -0.01 -0.14 -0.04 1.69 1.92 1r21A3 LYS 50 HD3 0.20 0.02 -0.09 -0.04 1.68 1.77 1r21A3 LYS 50 HE2 0.06 -0.00 -0.25 -0.04 2.99 2.75 1r21A3 LYS 50 HE3 0.08 -0.01 -0.27 -0.04 2.99 2.76 1r21A3 ILE 51 H 0.15 0.61 0.24 -0.55 8.25 8.70 1r21A3 ILE 51 HA 0.03 0.24 0.78 -0.75 4.18 4.47 1r21A3 ILE 51 HB 0.06 -0.01 0.10 -0.04 1.89 2.00 1r21A3 ILE 51 HG12 0.01 0.01 -0.23 -0.04 1.49 1.24 1r21A3 ILE 51 HG13 0.20 -0.11 -0.27 -0.04 1.21 0.99 1r21A3 ILE 51 HG23 -0.14 0.01 -0.27 -0.04 0.93 0.50 1r21A3 ILE 51 HD13 0.16 0.00 -0.18 -0.04 0.88 0.83 1r21A3 GLU 52 H 0.07 1.27 0.43 -0.55 8.60 9.83 1r21A3 GLU 52 HA -0.05 0.04 0.86 -0.75 4.29 4.38 1r21A3 GLU 52 HB2 0.11 -0.03 0.21 -0.04 2.09 2.34 1r21A3 GLU 52 HB3 -0.15 0.04 0.01 -0.04 1.99 1.84 1r21A3 GLU 52 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.19 1r21A3 GLU 52 HG3 0.12 0.04 -0.11 -0.04 2.34 2.35 1r21A3 ILE 53 H -0.11 0.93 0.52 -0.55 8.25 9.04 1r21A3 ILE 53 HA -0.09 0.04 0.83 -0.75 4.18 4.20 1r21A3 ILE 53 HB -0.05 0.09 0.25 -0.04 1.89 2.14 1r21A3 ILE 53 HG12 0.00 0.00 -0.07 -0.04 1.49 1.39 1r21A3 ILE 53 HG13 -0.06 -0.03 -0.08 -0.04 1.21 0.99 1r21A3 ILE 53 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.73 1r21A3 ILE 53 HD13 -0.10 -0.01 -0.24 -0.04 0.88 0.50 1r21A3 HIS 54 H 0.05 0.93 0.46 -0.55 8.41 9.30 1r21A3 HIS 54 HA 0.02 0.19 0.88 -0.75 4.63 4.96 1r21A3 HIS 54 HB2 0.02 0.10 0.17 -0.04 3.26 3.51 1r21A3 HIS 54 HB3 0.02 -0.16 0.17 -0.04 3.20 3.19 1r21A3 HIS 54 HD2 0.03 0.03 -0.14 -0.04 6.97 6.84 1r21A3 HIS 54 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1r21A3 GLU 55 H 0.18 0.15 0.15 -0.55 8.60 8.53 1r21A3 GLU 55 HA 0.07 0.09 0.36 -0.75 4.29 4.06 1r21A3 GLU 55 HB2 0.07 -0.07 0.11 -0.04 2.09 2.16 1r21A3 GLU 55 HB3 0.05 0.06 0.04 -0.04 1.99 2.10 1r21A3 GLU 55 HG2 0.06 0.05 0.09 -0.04 2.34 2.49 1r21A3 GLU 55 HG3 0.09 -0.05 0.15 -0.04 2.34 2.50 1r21A3 GLN 56 H 0.10 -0.05 -0.30 -0.55 8.47 7.67 1r21A3 GLN 56 HA 0.10 0.23 0.67 -0.75 4.36 4.61 1r21A3 GLN 56 HB2 0.07 0.00 0.17 -0.04 2.15 2.36 1r21A3 GLN 56 HB3 0.06 0.09 -0.11 -0.04 2.02 2.02 1r21A3 GLN 56 HG2 0.05 -0.12 -0.10 -0.04 2.40 2.20 1r21A3 GLN 56 HG3 0.06 0.01 -0.16 -0.04 2.39 2.26 1r21A3 GLN 56 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 1r21A3 GLN 56 HE22 0.02 0.01 -0.03 -0.04 7.69 7.66 1r21A3 GLU 57 H 0.14 0.12 -0.11 -0.55 8.60 8.21 1r21A3 GLU 57 HA 0.17 0.20 0.81 -0.75 4.29 4.71 1r21A3 GLU 57 HB2 0.10 -0.10 -0.04 -0.04 2.09 2.01 1r21A3 GLU 57 HB3 0.09 0.07 -0.05 -0.04 1.99 2.06 1r21A3 GLU 57 HG2 0.10 0.10 0.04 -0.04 2.34 2.54 1r21A3 GLU 57 HG3 0.08 -0.07 -0.59 -0.04 2.34 1.72 1r21A3 ALA 58 H 0.03 0.26 0.16 -0.55 8.40 8.30 1r21A3 ALA 58 HA -0.14 0.35 0.96 -0.75 4.34 4.75 1r21A3 ALA 58 HB3 -0.94 -0.01 -0.07 -0.04 1.41 0.35 1r21A3 ILE 59 H -0.01 0.90 0.31 -0.55 8.25 8.90 1r21A3 ILE 59 HA -0.04 0.13 1.10 -0.75 4.18 4.62 1r21A3 ILE 59 HB 0.21 -0.00 0.14 -0.04 1.89 2.20 1r21A3 ILE 59 HG12 0.21 -0.03 -0.42 -0.04 1.49 1.20 1r21A3 ILE 59 HG13 0.19 -0.00 -0.11 -0.04 1.21 1.24 1r21A3 ILE 59 HG23 -0.12 0.02 -0.14 -0.04 0.93 0.65 1r21A3 ILE 59 HD13 0.02 0.05 -0.08 -0.04 0.88 0.83 1r21A3 LEU 60 H -0.14 0.48 0.31 -0.55 8.37 8.47 1r21A3 LEU 60 HA -0.06 0.27 0.80 -0.75 4.35 4.60 1r21A3 LEU 60 HB2 -0.08 -0.00 -0.02 -0.04 1.64 1.50 1r21A3 LEU 60 HB3 -0.14 -0.00 0.14 -0.04 1.64 1.60 1r21A3 LEU 60 HG -0.15 -0.09 -0.21 -0.04 1.64 1.15 1r21A3 LEU 60 HD13 -0.09 -0.00 -0.23 -0.04 0.93 0.57 1r21A3 LEU 60 HD23 -0.11 0.01 -0.14 -0.04 0.89 0.61 1r21A3 HIS 61 H -0.06 0.38 0.24 -0.55 8.41 8.42 1r21A3 HIS 61 HA -0.21 0.14 0.90 -0.75 4.63 4.70 1r21A3 HIS 61 HB2 -0.21 -0.01 0.14 -0.04 3.26 3.15 1r21A3 HIS 61 HB3 -0.37 0.05 0.07 -0.04 3.20 2.91 1r21A3 HIS 61 HD2 -0.03 0.09 -0.24 -0.04 6.97 6.74 1r21A3 HIS 61 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 1r21A3 ASN 62 H -0.24 0.14 -0.12 -0.55 8.53 7.77 1r21A3 ASN 62 HA -0.25 -0.11 0.60 -0.75 4.76 4.25 1r21A3 ASN 62 HB2 -0.16 -0.09 0.03 -0.04 2.88 2.63 1r21A3 ASN 62 HB3 -0.16 0.08 -0.10 -0.04 2.79 2.57 1r21A3 ASN 62 HD21 -0.13 0.65 0.01 -0.04 7.03 7.52 1r21A3 ASN 62 HD22 -0.11 -0.01 -0.43 -0.04 7.74 7.15 1r21A3 PHE 63 H -0.08 0.61 0.55 -0.55 8.34 8.87 1r21A3 PHE 63 HA -0.03 0.14 0.80 -0.75 4.62 4.78 1r21A3 PHE 63 HB2 -0.05 0.26 0.16 -0.04 3.15 3.48 1r21A3 PHE 63 HB3 -0.03 -0.11 0.06 -0.04 3.06 2.95 1r21A3 PHE 63 HD2 0.01 -0.07 -0.46 -0.04 7.28 6.72 1r21A3 PHE 63 HE2 0.02 -0.07 -0.19 -0.04 7.38 7.10 1r21A3 PHE 63 HZ 0.00 -0.06 -0.10 -0.04 7.32 7.13 1r21A3 SER 64 H -0.12 0.21 0.31 -0.55 8.46 8.32 1r21A3 SER 64 HA -0.03 -0.04 0.49 -0.75 4.49 4.15 1r21A3 SER 64 HB2 -0.53 -0.05 0.15 -0.04 3.95 3.48 1r21A3 SER 64 HB3 -0.16 -0.06 -0.27 -0.04 3.93 3.40 1r21A3 SER 65 H -0.02 -0.04 0.17 -0.55 8.46 8.02 1r21A3 SER 65 HA -0.03 0.31 0.83 -0.75 4.49 4.84 1r21A3 SER 65 HB2 -0.01 0.04 0.04 -0.04 3.95 3.99 1r21A3 SER 65 HB3 -0.00 0.09 0.05 -0.04 3.93 4.03 1r21A3 THR 66 H -0.00 -0.01 0.14 -0.55 8.28 7.86 1r21A3 THR 66 HA 0.00 0.11 0.44 -0.75 4.39 4.20 1r21A3 THR 66 HB 0.02 -0.05 0.12 -0.04 4.32 4.37 1r21A3 THR 66 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1r21A3 ASN 67 H 0.01 -0.08 -0.24 -0.55 8.53 7.68 1r21A3 ASN 67 HA 0.03 0.30 0.84 -0.75 4.76 5.18 1r21A3 ASN 67 HB2 0.21 -0.10 0.16 -0.04 2.88 3.11 1r21A3 ASN 67 HB3 0.08 0.05 0.03 -0.04 2.79 2.91 1r21A3 ASN 67 HD21 0.14 0.04 0.08 -0.04 7.03 7.24 1r21A3 ASN 67 HD22 0.06 -0.00 0.02 -0.04 7.74 7.78 1r21A3 PRO 68 HA -0.13 0.01 0.39 -0.51 4.44 4.20 1r21A3 PRO 68 HB2 -0.05 0.12 0.08 -0.04 2.28 2.39 1r21A3 PRO 68 HB3 -0.05 0.17 0.07 -0.04 2.02 2.17 1r21A3 PRO 68 HG2 -0.01 -0.07 0.01 -0.04 2.03 1.92 1r21A3 PRO 68 HG3 -0.02 0.06 -0.00 -0.04 2.03 2.02 1r21A3 PRO 68 HD2 0.01 0.06 0.06 -0.04 3.68 3.77 1r21A3 PRO 68 HD3 -0.01 0.38 -0.56 -0.04 3.65 3.41 1r21A3 THR 69 H -0.13 0.04 0.16 -0.55 8.28 7.80 1r21A3 THR 69 HA 0.06 0.08 0.41 -0.75 4.39 4.18 1r21A3 THR 69 HB -0.10 -0.02 0.02 -0.04 4.32 4.17 1r21A3 THR 69 HG23 -0.13 0.00 -0.13 -0.04 1.22 0.92 1r21A3 GLN 70 H -0.02 0.45 0.32 -0.55 8.47 8.68 1r21A3 GLN 70 HA -0.02 0.26 0.99 -0.75 4.36 4.84 1r21A3 GLN 70 HB2 -0.00 0.07 0.11 -0.04 2.15 2.29 1r21A3 GLN 70 HB3 -0.01 -0.13 -0.15 -0.04 2.02 1.70 1r21A3 GLN 70 HG2 -0.01 -0.06 -0.22 -0.04 2.40 2.07 1r21A3 GLN 70 HG3 0.01 0.16 -0.41 -0.04 2.39 2.11 1r21A3 GLN 70 HE21 -0.00 -0.05 -0.18 -0.04 6.97 6.69 1r21A3 GLN 70 HE22 0.00 -0.02 -0.11 -0.04 7.69 7.52 1r21A3 VAL 71 H -0.02 0.91 0.30 -0.55 8.24 8.88 1r21A3 VAL 71 HA -0.01 0.33 1.23 -0.75 4.13 4.93 1r21A3 VAL 71 HB -0.02 0.06 0.09 -0.04 2.12 2.21 1r21A3 VAL 71 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 1r21A3 VAL 71 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 1r21A3 ASN 72 H -0.00 0.72 0.32 -0.55 8.53 9.02 1r21A3 ASN 72 HA -0.01 0.03 0.35 -0.75 4.76 4.38 1r21A3 ASN 72 HB2 -0.01 0.10 -0.20 -0.04 2.88 2.72 1r21A3 ASN 72 HB3 -0.01 0.03 0.24 -0.04 2.79 3.01 1r21A3 ASN 72 HD21 -0.01 0.02 0.16 -0.04 7.03 7.16 1r21A3 ASN 72 HD22 -0.01 0.05 0.14 -0.04 7.74 7.88 1r21A3 GLY 73 H -0.01 0.01 -0.61 -0.55 8.43 7.27 1r21A3 GLY 73 HA2 -0.01 -0.00 0.16 -0.51 4.01 3.65 1r21A3 GLY 73 HA3 -0.01 0.12 0.53 -0.51 4.01 4.14 1r21A3 SER 74 H -0.01 0.49 -0.20 -0.55 8.46 8.20 1r21A3 SER 74 HA -0.01 0.13 0.97 -0.75 4.49 4.82 1r21A3 SER 74 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.87 1r21A3 SER 74 HB3 -0.01 0.13 0.15 -0.04 3.93 4.16 1r21A3 VAL 75 H -0.01 0.12 0.14 -0.55 8.24 7.94 1r21A3 VAL 75 HA -0.02 0.14 0.47 -0.75 4.13 3.97 1r21A3 VAL 75 HB -0.01 -0.05 0.08 -0.04 2.12 2.09 1r21A3 VAL 75 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 1r21A3 VAL 75 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 1r21A3 ILE 76 H -0.03 0.41 0.18 -0.55 8.25 8.25 1r21A3 ILE 76 HA -0.05 0.09 0.89 -0.75 4.18 4.35 1r21A3 ILE 76 HB -0.07 0.14 0.10 -0.04 1.89 2.03 1r21A3 ILE 76 HG12 -0.06 0.00 -0.13 -0.04 1.49 1.26 1r21A3 ILE 76 HG13 -0.04 0.07 -0.20 -0.04 1.21 0.99 1r21A3 ILE 76 HG23 -0.09 -0.02 -0.18 -0.04 0.93 0.60 1r21A3 ILE 76 HD13 -0.07 -0.08 -0.42 -0.04 0.88 0.27 1r21A3 ASP 77 H -0.04 0.15 0.13 -0.55 8.40 8.09 1r21A3 ASP 77 HA -0.04 0.21 0.74 -0.75 4.63 4.78 1r21A3 ASP 77 HB2 -0.03 -0.01 0.01 -0.04 2.71 2.64 1r21A3 ASP 77 HB3 -0.03 -0.01 0.03 -0.04 2.70 2.65 1r21A3 GLU 78 H -0.06 0.05 0.09 -0.55 8.60 8.14 1r21A3 GLU 78 HA -0.07 0.23 0.65 -0.75 4.29 4.35 1r21A3 GLU 78 HB2 -0.04 -0.12 -0.12 -0.04 2.09 1.77 1r21A3 GLU 78 HB3 -0.05 0.10 0.02 -0.04 1.99 2.03 1r21A3 GLU 78 HG2 -0.03 0.01 0.13 -0.04 2.34 2.41 1r21A3 GLU 78 HG3 -0.03 0.18 0.04 -0.04 2.34 2.49 1r21A3 PRO 79 HA -0.26 -0.07 0.44 -0.51 4.44 4.04 1r21A3 PRO 79 HB2 -0.20 -0.04 0.08 -0.04 2.28 2.08 1r21A3 PRO 79 HB3 -0.82 0.21 0.29 -0.04 2.02 1.66 1r21A3 PRO 79 HG2 0.10 0.02 0.10 -0.04 2.03 2.20 1r21A3 PRO 79 HG3 -0.02 0.01 0.13 -0.04 2.03 2.12 1r21A3 PRO 79 HD2 -0.04 0.08 0.21 -0.04 3.68 3.89 1r21A3 PRO 79 HD3 -0.06 0.21 0.22 -0.04 3.65 3.97 1r21A3 VAL 80 H -0.21 0.19 0.30 -0.55 8.24 7.97 1r21A3 VAL 80 HA -0.08 0.17 0.89 -0.75 4.13 4.35 1r21A3 VAL 80 HB -0.05 0.03 0.09 -0.04 2.12 2.15 1r21A3 VAL 80 HG13 -0.06 0.06 -0.21 -0.04 0.97 0.72 1r21A3 VAL 80 HG23 -0.08 -0.02 -0.06 -0.04 0.95 0.75 1r21A3 ARG 81 H -0.04 0.15 0.18 -0.55 8.46 8.20 1r21A3 ARG 81 HA -0.02 0.10 0.79 -0.75 4.34 4.45 1r21A3 ARG 81 HB2 -0.01 0.00 0.08 -0.04 1.90 1.93 1r21A3 ARG 81 HB3 0.00 -0.01 0.10 -0.04 1.80 1.85 1r21A3 ARG 81 HG2 0.04 0.10 -0.20 -0.04 1.67 1.57 1r21A3 ARG 81 HG3 0.03 -0.00 0.07 -0.04 1.67 1.73 1r21A3 ARG 81 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1r21A3 ARG 81 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1r21A3 LEU 82 H 0.03 0.37 0.34 -0.55 8.37 8.57 1r21A3 LEU 82 HA 0.06 0.11 0.90 -0.75 4.35 4.67 1r21A3 LEU 82 HB2 0.12 0.10 0.14 -0.04 1.64 1.95 1r21A3 LEU 82 HB3 0.26 0.03 0.02 -0.04 1.64 1.91 1r21A3 LEU 82 HG 0.02 0.04 -0.21 -0.04 1.64 1.45 1r21A3 LEU 82 HD13 -0.05 0.08 -0.01 -0.04 0.93 0.91 1r21A3 LEU 82 HD23 0.05 -0.02 -0.15 -0.04 0.89 0.73 1r21A3 LYS 83 H 0.08 0.11 0.16 -0.55 8.42 8.21 1r21A3 LYS 83 HA 0.11 0.17 0.77 -0.75 4.32 4.62 1r21A3 LYS 83 HB2 0.05 -0.00 0.13 -0.04 1.87 2.01 1r21A3 LYS 83 HB3 0.04 0.02 0.03 -0.04 1.79 1.84 1r21A3 LYS 83 HG2 0.03 -0.09 0.06 -0.04 1.46 1.41 1r21A3 LYS 83 HG3 0.00 0.13 -0.36 -0.04 1.46 1.19 1r21A3 LYS 83 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1r21A3 LYS 83 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 1r21A3 LYS 83 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1r21A3 LYS 83 HE3 -0.01 0.07 -0.11 -0.04 2.99 2.90 1r21A3 HIS 84 H 0.10 0.13 0.17 -0.55 8.41 8.26 1r21A3 HIS 84 HA -0.33 0.04 0.57 -0.75 4.63 4.16 1r21A3 HIS 84 HB2 -0.09 0.05 0.19 -0.04 3.26 3.37 1r21A3 HIS 84 HB3 -0.06 0.01 0.18 -0.04 3.20 3.29 1r21A3 HIS 84 HD2 -0.07 0.01 -0.14 -0.04 6.97 6.72 1r21A3 HIS 84 HE1 -0.14 -0.04 -0.27 -0.04 7.75 7.26 1r21A3 GLY 85 H -0.82 0.32 0.46 -0.55 8.43 7.84 1r21A3 GLY 85 HA2 -0.41 -0.00 0.30 -0.51 4.01 3.38 1r21A3 GLY 85 HA3 -0.29 0.08 0.57 -0.51 4.01 3.86 1r21A3 ASP 86 H -0.16 0.31 0.05 -0.55 8.40 8.05 1r21A3 ASP 86 HA -0.02 0.07 0.51 -0.75 4.63 4.43 1r21A3 ASP 86 HB2 0.04 -0.00 0.12 -0.04 2.71 2.82 1r21A3 ASP 86 HB3 0.10 -0.04 0.11 -0.04 2.70 2.83 1r21A3 VAL 87 H 0.00 0.13 0.25 -0.55 8.24 8.07 1r21A3 VAL 87 HA 0.03 0.24 1.11 -0.75 4.13 4.75 1r21A3 VAL 87 HB -0.01 -0.10 0.19 -0.04 2.12 2.16 1r21A3 VAL 87 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 1r21A3 VAL 87 HG23 -0.02 0.04 -0.16 -0.04 0.95 0.77 1r21A3 ILE 88 H 0.08 1.36 0.56 -0.55 8.25 9.70 1r21A3 ILE 88 HA 0.00 0.31 1.23 -0.75 4.18 4.97 1r21A3 ILE 88 HB 0.06 -0.04 0.07 -0.04 1.89 1.94 1r21A3 ILE 88 HG12 -0.01 0.05 -0.15 -0.04 1.49 1.34 1r21A3 ILE 88 HG13 0.06 -0.08 -0.37 -0.04 1.21 0.78 1r21A3 ILE 88 HG23 -0.15 0.02 -0.10 -0.04 0.93 0.66 1r21A3 ILE 88 HD13 0.00 -0.02 -0.18 -0.04 0.88 0.64 1r21A3 THR 89 H -0.00 0.99 0.41 -0.55 8.28 9.12 1r21A3 THR 89 HA 0.06 0.26 1.17 -0.75 4.39 5.13 1r21A3 THR 89 HB 0.01 -0.08 0.03 -0.04 4.32 4.23 1r21A3 THR 89 HG23 0.01 0.12 -0.19 -0.04 1.22 1.12 1r21A3 ILE 90 H 0.06 0.50 0.16 -0.55 8.25 8.43 1r21A3 ILE 90 HA 0.05 0.17 0.66 -0.75 4.18 4.31 1r21A3 ILE 90 HB -0.00 -0.06 0.11 -0.04 1.89 1.90 1r21A3 ILE 90 HG12 -0.10 0.00 -0.08 -0.04 1.49 1.27 1r21A3 ILE 90 HG13 -0.12 -0.03 -0.24 -0.04 1.21 0.78 1r21A3 ILE 90 HG23 -0.40 0.07 0.06 -0.04 0.93 0.62 1r21A3 ILE 90 HD13 -0.22 0.01 -0.11 -0.04 0.88 0.52 1r21A3 ILE 91 H -0.07 0.06 0.06 -0.55 8.25 7.76 1r21A3 ILE 91 HA 0.02 0.19 0.37 -0.75 4.18 4.00 1r21A3 ILE 91 HB -0.03 -0.13 0.02 -0.04 1.89 1.71 1r21A3 ILE 91 HG12 0.05 0.08 -0.03 -0.04 1.49 1.55 1r21A3 ILE 91 HG13 0.04 -0.07 -0.02 -0.04 1.21 1.12 1r21A3 ILE 91 HG23 0.01 0.02 -0.14 -0.04 0.93 0.77 1r21A3 ILE 91 HD13 0.03 -0.06 -0.21 -0.04 0.88 0.60 1r21A3 ASP 92 H -0.00 -0.09 -0.10 -0.55 8.40 7.66 1r21A3 ASP 92 HA -0.00 0.24 0.57 -0.75 4.63 4.68 1r21A3 ASP 92 HB2 -0.00 0.03 0.14 -0.04 2.71 2.84 1r21A3 ASP 92 HB3 -0.00 0.07 -0.20 -0.04 2.70 2.53 1r21A3 ARG 93 H 0.03 -0.07 -0.08 -0.55 8.46 7.79 1r21A3 ARG 93 HA -0.04 0.35 0.93 -0.75 4.34 4.82 1r21A3 ARG 93 HB2 0.22 -0.15 -0.01 -0.04 1.90 1.92 1r21A3 ARG 93 HB3 0.03 0.12 -0.01 -0.04 1.80 1.89 1r21A3 ARG 93 HG2 0.01 0.19 -0.09 -0.04 1.67 1.73 1r21A3 ARG 93 HG3 0.04 -0.19 -0.35 -0.04 1.67 1.13 1r21A3 ARG 93 HD2 0.18 -0.09 -0.10 -0.04 3.22 3.17 1r21A3 ARG 93 HD3 0.19 0.10 -0.08 -0.04 3.22 3.38 1r21A3 SER 94 H -0.22 0.35 0.17 -0.55 8.46 8.21 1r21A3 SER 94 HA 0.02 0.24 1.15 -0.75 4.49 5.15 1r21A3 SER 94 HB2 -0.06 -0.01 -0.05 -0.04 3.95 3.79 1r21A3 SER 94 HB3 -0.04 -0.01 -0.11 -0.04 3.93 3.73 1r21A3 PHE 95 H 0.17 1.21 0.50 -0.55 8.34 9.67 1r21A3 PHE 95 HA 0.07 0.22 1.06 -0.75 4.62 5.21 1r21A3 PHE 95 HB2 -0.01 -0.05 -0.00 -0.04 3.15 3.04 1r21A3 PHE 95 HB3 0.16 0.00 -0.08 -0.04 3.06 3.10 1r21A3 PHE 95 HD2 0.07 0.01 -0.29 -0.04 7.28 7.03 1r21A3 PHE 95 HE2 0.06 -0.03 -0.18 -0.04 7.38 7.19 1r21A3 PHE 95 HZ 0.11 0.03 -0.15 -0.04 7.32 7.27 1r21A3 ARG 96 H 0.18 0.70 0.35 -0.55 8.46 9.13 1r21A3 ARG 96 HA 0.09 0.17 1.13 -0.75 4.34 4.98 1r21A3 ARG 96 HB2 -0.02 0.15 -0.03 -0.04 1.90 1.96 1r21A3 ARG 96 HB3 0.01 -0.06 -0.13 -0.04 1.80 1.58 1r21A3 ARG 96 HG2 0.05 0.10 0.29 -0.04 1.67 2.06 1r21A3 ARG 96 HG3 -0.03 -0.04 -0.15 -0.04 1.67 1.41 1r21A3 ARG 96 HD2 -0.04 0.03 -0.12 -0.04 3.22 3.05 1r21A3 ARG 96 HD3 -0.01 -0.00 -0.13 -0.04 3.22 3.03 1r21A3 TYR 97 H 0.14 0.40 0.18 -0.55 8.29 8.47 1r21A3 TYR 97 HA 0.06 0.15 0.89 -0.75 4.56 4.90 1r21A3 TYR 97 HB2 0.07 -0.01 -0.04 -0.04 3.06 3.04 1r21A3 TYR 97 HB3 0.03 -0.00 0.10 -0.04 2.98 3.06 1r21A3 TYR 97 HD2 0.05 0.04 -0.09 -0.04 7.15 7.11 1r21A3 TYR 97 HE2 0.08 0.07 -0.21 -0.04 6.85 6.75 1r21A3 GLU 98 H 0.01 0.51 0.31 -0.55 8.60 8.88 1r21A3 GLU 98 HA -0.72 -0.07 0.90 -0.75 4.29 3.65 1r21A3 GLU 98 HB2 -0.52 -0.00 0.04 -0.04 2.09 1.56 1r21A3 GLU 98 HB3 -0.24 0.03 -0.23 -0.04 1.99 1.51 1r21A3 GLU 98 HG2 -0.05 0.07 0.07 -0.04 2.34 2.38 1r21A3 GLU 98 HG3 0.05 -0.04 -0.40 -0.04 2.34 1.92 1r21A3 ASN 99 H 0.52 0.14 0.10 -0.55 8.53 8.75 1r21A3 ASN 99 HA 0.12 0.15 0.96 -0.75 4.76 5.23 1r21A3 ASN 99 HB2 0.22 -0.04 -0.08 -0.04 2.88 2.95 1r21A3 ASN 99 HB3 0.08 -0.01 0.16 -0.04 2.79 2.98 1r21A3 ASN 99 HD21 0.14 0.02 -0.02 -0.04 7.03 7.13 1r21A3 ASN 99 HD22 0.10 0.06 -0.03 -0.04 7.74 7.83 1r21A3 GLU 100 H 0.09 0.21 -0.03 -0.55 8.60 8.33 1r21A3 GLU 100 HA -0.06 0.16 0.51 -0.75 4.29 4.15 1r21A3 GLU 100 HB2 0.17 0.05 0.08 -0.04 2.09 2.35 1r21A3 GLU 100 HB3 0.22 0.04 0.04 -0.04 1.99 2.25 1r21A3 GLU 100 HG2 -0.03 0.03 -0.10 -0.04 2.34 2.20 1r21A3 GLU 100 HG3 -0.00 -0.08 -0.19 -0.04 2.34 2.03