============================================================================= 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 -9.136 18.102 -5.690 -99.200 -91.000 TRP6 2 1.020 -10.296 16.102 -6.328 -99.200 -91.000 HIS 19 0.900 -9.880 1.945 -9.169 -99.200 -91.000 PHE 20 1.000 -9.705 -0.548 0.938 -99.200 -91.000 PHE 29 1.000 -2.710 -4.687 2.400 -99.200 -91.000 HIS 48 0.900 0.820 -12.244 3.930 -99.200 -91.000 HIS 54 0.900 4.003 8.996 6.715 -99.200 -91.000 HIS 61 0.900 4.994 -0.632 10.168 -99.200 -91.000 PHE 63 1.000 1.661 -6.727 10.737 -99.200 -91.000 HIS 84 0.900 2.301 7.628 -7.247 -99.200 -91.000 PHE 95 1.000 -4.041 -5.990 -2.209 -99.200 -91.000 TYR 97 0.840 1.667 4.739 -1.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r21A23 MET 1 H 0.32 0.00 -0.02 -0.55 8.47 8.23 1r21A23 MET 1 HA 0.12 -0.13 0.21 -0.75 4.52 3.96 1r21A23 MET 1 HB2 0.07 -0.01 0.08 -0.04 2.15 2.26 1r21A23 MET 1 HB3 0.03 0.01 -0.03 -0.04 2.03 2.00 1r21A23 MET 1 HG2 0.01 -0.02 0.04 -0.04 2.63 2.62 1r21A23 MET 1 HG3 0.06 -0.01 0.05 -0.04 2.56 2.61 1r21A23 MET 1 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 1r21A23 TRP 2 H -0.17 0.07 -0.03 -0.55 7.97 7.29 1r21A23 TRP 2 HA -0.00 0.17 0.56 -0.75 4.62 4.60 1r21A23 TRP 2 HB2 -0.00 0.02 0.14 -0.04 3.23 3.35 1r21A23 TRP 2 HB3 -0.00 0.09 -0.09 -0.04 3.23 3.19 1r21A23 TRP 2 HD1 -0.01 -0.20 -0.23 -0.04 7.22 6.74 1r21A23 TRP 2 HE1 -0.01 -0.00 -0.04 -0.04 10.20 10.11 1r21A23 TRP 2 HE3 -0.01 0.04 0.05 -0.04 7.59 7.63 1r21A23 TRP 2 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 1r21A23 TRP 2 HZ3 -0.01 0.01 0.00 -0.04 7.13 7.09 1r21A23 TRP 2 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.14 1r21A23 PRO 3 HA -0.41 -0.03 0.45 -0.51 4.44 3.94 1r21A23 PRO 3 HB2 -0.12 0.16 -0.09 -0.04 2.28 2.19 1r21A23 PRO 3 HB3 -0.20 -0.06 0.09 -0.04 2.02 1.81 1r21A23 PRO 3 HG2 -0.04 0.05 0.03 -0.04 2.03 2.03 1r21A23 PRO 3 HG3 -0.07 0.03 0.02 -0.04 2.03 1.96 1r21A23 PRO 3 HD2 0.01 0.18 -0.03 -0.04 3.68 3.80 1r21A23 PRO 3 HD3 -0.10 -0.04 0.05 -0.04 3.65 3.52 1r21A23 THR 4 H -0.20 0.12 0.20 -0.55 8.28 7.84 1r21A23 THR 4 HA -0.01 0.18 0.91 -0.75 4.39 4.72 1r21A23 THR 4 HB -0.05 -0.07 0.07 -0.04 4.32 4.23 1r21A23 THR 4 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 1r21A23 ARG 5 H 0.02 0.19 0.12 -0.55 8.46 8.23 1r21A23 ARG 5 HA 0.06 0.11 0.71 -0.75 4.34 4.46 1r21A23 ARG 5 HB2 0.05 0.02 0.08 -0.04 1.90 2.01 1r21A23 ARG 5 HB3 0.12 -0.00 -0.05 -0.04 1.80 1.83 1r21A23 ARG 5 HG2 0.08 -0.03 -0.07 -0.04 1.67 1.62 1r21A23 ARG 5 HG3 0.02 0.01 -0.07 -0.04 1.67 1.59 1r21A23 ARG 5 HD2 0.02 -0.06 -0.18 -0.04 3.22 2.96 1r21A23 ARG 5 HD3 -0.00 0.08 -0.23 -0.04 3.22 3.03 1r21A23 ARG 6 H 0.12 0.50 0.36 -0.55 8.46 8.89 1r21A23 ARG 6 HA 0.11 0.14 0.83 -0.75 4.34 4.66 1r21A23 ARG 6 HB2 0.06 -0.02 -0.09 -0.04 1.90 1.81 1r21A23 ARG 6 HB3 0.03 0.04 -0.22 -0.04 1.80 1.60 1r21A23 ARG 6 HG2 0.02 0.10 0.14 -0.04 1.67 1.89 1r21A23 ARG 6 HG3 0.03 -0.07 -0.11 -0.04 1.67 1.49 1r21A23 ARG 6 HD2 -0.04 0.04 -0.07 -0.04 3.22 3.10 1r21A23 ARG 6 HD3 -0.07 -0.04 -0.05 -0.04 3.22 3.02 1r21A23 LEU 7 H 0.24 0.53 0.21 -0.55 8.37 8.80 1r21A23 LEU 7 HA 0.26 0.24 1.12 -0.75 4.35 5.21 1r21A23 LEU 7 HB2 0.40 0.10 0.14 -0.04 1.64 2.24 1r21A23 LEU 7 HB3 0.33 -0.02 -0.02 -0.04 1.64 1.89 1r21A23 LEU 7 HG 0.25 -0.05 -0.21 -0.04 1.64 1.58 1r21A23 LEU 7 HD13 0.19 0.00 -0.11 -0.04 0.93 0.97 1r21A23 LEU 7 HD23 0.28 0.02 -0.10 -0.04 0.89 1.05 1r21A23 VAL 8 H 0.20 0.64 0.35 -0.55 8.24 8.88 1r21A23 VAL 8 HA 0.23 0.16 1.07 -0.75 4.13 4.84 1r21A23 VAL 8 HB 0.09 -0.05 0.07 -0.04 2.12 2.19 1r21A23 VAL 8 HG13 0.16 0.04 -0.24 -0.04 0.97 0.88 1r21A23 VAL 8 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.77 1r21A23 THR 9 H 0.09 0.56 0.20 -0.55 8.28 8.58 1r21A23 THR 9 HA -0.31 0.11 1.05 -0.75 4.39 4.48 1r21A23 THR 9 HB -0.11 0.10 0.11 -0.04 4.32 4.38 1r21A23 THR 9 HG23 -0.51 0.04 -0.12 -0.04 1.22 0.58 1r21A23 ILE 10 H -0.19 0.29 0.09 -0.55 8.25 7.90 1r21A23 ILE 10 HA -0.04 -0.07 0.59 -0.75 4.18 3.90 1r21A23 ILE 10 HB -0.08 -0.03 0.04 -0.04 1.89 1.78 1r21A23 ILE 10 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.34 1r21A23 ILE 10 HG13 -0.03 -0.01 -0.13 -0.04 1.21 0.99 1r21A23 ILE 10 HG23 -0.03 -0.08 -0.26 -0.04 0.93 0.52 1r21A23 ILE 10 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1r21A23 LYS 11 H -0.05 0.15 0.22 -0.55 8.42 8.18 1r21A23 LYS 11 HA -0.07 0.07 0.43 -0.75 4.32 3.99 1r21A23 LYS 11 HB2 -0.04 0.00 0.19 -0.04 1.87 1.98 1r21A23 LYS 11 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 1r21A23 LYS 11 HG2 -0.03 0.00 -0.13 -0.04 1.46 1.27 1r21A23 LYS 11 HG3 -0.03 -0.00 0.09 -0.04 1.46 1.47 1r21A23 LYS 11 HD2 -0.03 -0.00 0.05 -0.04 1.69 1.67 1r21A23 LYS 11 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1r21A23 LYS 11 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1r21A23 LYS 11 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 1r21A23 ARG 12 H -0.03 0.23 -0.09 -0.55 8.46 8.01 1r21A23 ARG 12 HA -0.02 0.15 0.68 -0.75 4.34 4.39 1r21A23 ARG 12 HB2 -0.02 0.04 -0.17 -0.04 1.90 1.71 1r21A23 ARG 12 HB3 -0.02 -0.02 -0.07 -0.04 1.80 1.65 1r21A23 ARG 12 HG2 -0.01 0.17 -0.08 -0.04 1.67 1.72 1r21A23 ARG 12 HG3 -0.01 -0.02 0.09 -0.04 1.67 1.69 1r21A23 ARG 12 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1r21A23 ARG 12 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.10 1r21A23 SER 13 H -0.02 0.15 0.08 -0.55 8.46 8.13 1r21A23 SER 13 HA -0.01 0.01 0.40 -0.75 4.49 4.13 1r21A23 SER 13 HB2 -0.01 0.02 0.04 -0.04 3.95 3.97 1r21A23 SER 13 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 1r21A23 GLY 14 H -0.01 0.13 0.13 -0.55 8.43 8.13 1r21A23 GLY 14 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.82 1r21A23 GLY 14 HA3 -0.01 0.18 0.68 -0.51 4.01 4.36 1r21A23 VAL 15 H -0.01 0.45 -0.34 -0.55 8.24 7.80 1r21A23 VAL 15 HA 0.00 0.13 0.89 -0.75 4.13 4.40 1r21A23 VAL 15 HB -0.00 0.07 -0.06 -0.04 2.12 2.08 1r21A23 VAL 15 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.73 1r21A23 VAL 15 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 1r21A23 ASP 16 H 0.01 0.13 0.12 -0.55 8.40 8.12 1r21A23 ASP 16 HA 0.02 0.01 0.50 -0.75 4.63 4.41 1r21A23 ASP 16 HB2 0.05 -0.01 0.11 -0.04 2.71 2.82 1r21A23 ASP 16 HB3 0.10 0.11 -0.00 -0.04 2.70 2.87 1r21A23 GLY 17 H 0.02 0.10 0.12 -0.55 8.43 8.13 1r21A23 GLY 17 HA2 -0.03 0.15 0.87 -0.51 4.01 4.49 1r21A23 GLY 17 HA3 -0.04 0.01 0.57 -0.51 4.01 4.03 1r21A23 PRO 18 HA -0.32 -0.00 0.45 -0.51 4.44 4.05 1r21A23 PRO 18 HB2 -0.02 0.07 0.07 -0.04 2.28 2.36 1r21A23 PRO 18 HB3 -0.07 0.02 0.17 -0.04 2.02 2.09 1r21A23 PRO 18 HG2 -0.03 0.04 0.12 -0.04 2.03 2.12 1r21A23 PRO 18 HG3 -0.06 0.02 0.13 -0.04 2.03 2.08 1r21A23 PRO 18 HD2 -0.05 0.16 0.25 -0.04 3.68 4.01 1r21A23 PRO 18 HD3 -0.05 0.07 0.29 -0.04 3.65 3.91 1r21A23 HIS 19 H -0.37 0.06 0.22 -0.55 8.41 7.78 1r21A23 HIS 19 HA 0.10 0.09 0.89 -0.75 4.63 4.96 1r21A23 HIS 19 HB2 0.05 0.00 0.03 -0.04 3.26 3.31 1r21A23 HIS 19 HB3 0.08 -0.03 0.07 -0.04 3.20 3.27 1r21A23 HIS 19 HD2 0.03 -0.00 0.01 -0.04 6.97 6.96 1r21A23 HIS 19 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.66 1r21A23 PHE 20 H 0.30 0.35 0.21 -0.55 8.34 8.65 1r21A23 PHE 20 HA 0.07 0.16 0.85 -0.75 4.62 4.95 1r21A23 PHE 20 HB2 0.10 -0.00 -0.13 -0.04 3.15 3.08 1r21A23 PHE 20 HB3 0.12 -0.01 0.21 -0.04 3.06 3.34 1r21A23 PHE 20 HD2 0.04 -0.08 0.03 -0.04 7.28 7.22 1r21A23 PHE 20 HE2 -0.02 -0.09 0.04 -0.04 7.38 7.27 1r21A23 PHE 20 HZ -0.04 -0.05 0.11 -0.04 7.32 7.30 1r21A23 PRO 21 HA -0.05 0.02 0.44 -0.51 4.44 4.35 1r21A23 PRO 21 HB2 -0.18 0.02 -0.02 -0.04 2.28 2.05 1r21A23 PRO 21 HB3 -0.06 0.04 0.08 -0.04 2.02 2.04 1r21A23 PRO 21 HG2 -0.08 0.05 0.05 -0.04 2.03 2.00 1r21A23 PRO 21 HG3 -0.01 0.01 0.04 -0.04 2.03 2.02 1r21A23 PRO 21 HD2 -0.31 0.14 0.17 -0.04 3.68 3.64 1r21A23 PRO 21 HD3 -0.01 0.12 -0.08 -0.04 3.65 3.63 1r21A23 LEU 22 H -0.03 0.25 0.25 -0.55 8.37 8.30 1r21A23 LEU 22 HA -0.04 0.12 0.93 -0.75 4.35 4.61 1r21A23 LEU 22 HB2 0.04 0.12 0.14 -0.04 1.64 1.90 1r21A23 LEU 22 HB3 0.06 0.05 -0.07 -0.04 1.64 1.64 1r21A23 LEU 22 HG 0.12 -0.04 -0.06 -0.04 1.64 1.62 1r21A23 LEU 22 HD13 0.12 -0.04 -0.27 -0.04 0.93 0.70 1r21A23 LEU 22 HD23 0.27 0.04 -0.10 -0.04 0.89 1.06 1r21A23 SER 23 H -0.03 0.12 0.18 -0.55 8.46 8.18 1r21A23 SER 23 HA -0.01 0.22 0.86 -0.75 4.49 4.80 1r21A23 SER 23 HB2 -0.01 -0.00 0.07 -0.04 3.95 3.96 1r21A23 SER 23 HB3 -0.04 0.02 -0.05 -0.04 3.93 3.81 1r21A23 LEU 24 H 0.03 -0.01 0.12 -0.55 8.37 7.96 1r21A23 LEU 24 HA 0.02 0.18 0.93 -0.75 4.35 4.73 1r21A23 LEU 24 HB2 0.05 0.02 0.12 -0.04 1.64 1.79 1r21A23 LEU 24 HB3 0.03 -0.04 0.05 -0.04 1.64 1.63 1r21A23 LEU 24 HG 0.02 0.04 0.02 -0.04 1.64 1.67 1r21A23 LEU 24 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 1r21A23 LEU 24 HD23 0.02 0.03 0.03 -0.04 0.89 0.93 1r21A23 SER 25 H 0.02 0.19 0.13 -0.55 8.46 8.25 1r21A23 SER 25 HA 0.02 0.09 0.36 -0.75 4.49 4.22 1r21A23 SER 25 HB2 0.03 0.34 0.21 -0.04 3.95 4.49 1r21A23 SER 25 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 1r21A23 THR 26 H 0.03 0.00 -0.47 -0.55 8.28 7.29 1r21A23 THR 26 HA 0.04 0.13 0.98 -0.75 4.39 4.79 1r21A23 THR 26 HB 0.03 0.03 -0.09 -0.04 4.32 4.25 1r21A23 THR 26 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 1r21A23 CYS 27 H 0.07 0.55 0.14 -0.55 8.50 8.71 1r21A23 CYS 27 HA 0.03 0.12 0.90 -0.75 4.58 4.88 1r21A23 CYS 27 HB2 0.09 0.10 0.06 -0.04 2.97 3.17 1r21A23 CYS 27 HB3 0.11 -0.13 0.03 -0.04 2.97 2.94 1r21A23 LEU 28 H -0.06 0.09 0.29 -0.55 8.37 8.14 1r21A23 LEU 28 HA 0.23 0.20 1.08 -0.75 4.35 5.11 1r21A23 LEU 28 HB2 0.04 0.04 -0.11 -0.04 1.64 1.56 1r21A23 LEU 28 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.58 1r21A23 LEU 28 HG 0.09 0.04 0.18 -0.04 1.64 1.91 1r21A23 LEU 28 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 1r21A23 LEU 28 HD23 -0.06 -0.01 -0.23 -0.04 0.89 0.55 1r21A23 PHE 29 H 0.37 0.76 0.38 -0.55 8.34 9.30 1r21A23 PHE 29 HA -0.16 0.42 0.90 -0.75 4.62 5.03 1r21A23 PHE 29 HB2 -0.01 -0.19 0.16 -0.04 3.15 3.07 1r21A23 PHE 29 HB3 -0.15 -0.01 -0.01 -0.04 3.06 2.85 1r21A23 PHE 29 HD2 -0.42 0.05 -0.22 -0.04 7.28 6.65 1r21A23 PHE 29 HE2 -1.06 -0.02 -0.23 -0.04 7.38 6.03 1r21A23 PHE 29 HZ -0.24 0.01 -0.20 -0.04 7.32 6.85 1r21A23 GLY 30 H -0.02 0.44 0.25 -0.55 8.43 8.56 1r21A23 GLY 30 HA2 0.05 0.03 0.36 -0.51 4.01 3.94 1r21A23 GLY 30 HA3 0.03 0.41 0.81 -0.51 4.01 4.75 1r21A23 ARG 31 H 0.01 0.21 0.12 -0.55 8.46 8.24 1r21A23 ARG 31 HA -0.00 0.20 0.50 -0.75 4.34 4.28 1r21A23 ARG 31 HB2 0.00 -0.10 0.10 -0.04 1.90 1.86 1r21A23 ARG 31 HB3 0.00 -0.03 0.01 -0.04 1.80 1.73 1r21A23 ARG 31 HG2 0.01 0.03 0.19 -0.04 1.67 1.86 1r21A23 ARG 31 HG3 0.01 -0.01 0.10 -0.04 1.67 1.73 1r21A23 ARG 31 HD2 0.01 0.12 -0.17 -0.04 3.22 3.14 1r21A23 ARG 31 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1r21A23 GLY 32 H -0.01 0.02 -0.09 -0.55 8.43 7.80 1r21A23 GLY 32 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 1r21A23 GLY 32 HA3 -0.02 0.01 0.24 -0.51 4.01 3.72 1r21A23 ILE 33 H -0.01 0.08 0.18 -0.55 8.25 7.94 1r21A23 ILE 33 HA -0.01 0.21 0.47 -0.75 4.18 4.11 1r21A23 ILE 33 HB -0.00 -0.01 0.16 -0.04 1.89 1.99 1r21A23 ILE 33 HG12 0.00 0.04 0.07 -0.04 1.49 1.56 1r21A23 ILE 33 HG13 0.00 -0.02 0.01 -0.04 1.21 1.15 1r21A23 ILE 33 HG23 -0.01 -0.05 -0.07 -0.04 0.93 0.76 1r21A23 ILE 33 HD13 0.01 0.02 -0.11 -0.04 0.88 0.75 1r21A23 GLU 34 H -0.02 -0.01 -0.12 -0.55 8.60 7.90 1r21A23 GLU 34 HA -0.01 0.08 0.26 -0.75 4.29 3.86 1r21A23 GLU 34 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 1r21A23 GLU 34 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 1r21A23 GLU 34 HG2 -0.03 -0.14 -0.16 -0.04 2.34 1.97 1r21A23 GLU 34 HG3 -0.04 0.06 -0.43 -0.04 2.34 1.89 1r21A23 CYS 35 H -0.03 0.13 -1.33 -0.55 8.50 6.73 1r21A23 CYS 35 HA -0.06 -0.11 0.30 -0.75 4.58 3.97 1r21A23 CYS 35 HB2 -0.07 0.20 -0.19 -0.04 2.97 2.87 1r21A23 CYS 35 HB3 -0.10 -0.08 -0.50 -0.04 2.97 2.25 1r21A23 ASP 36 H -0.08 -0.04 0.29 -0.55 8.40 8.01 1r21A23 ASP 36 HA 0.05 0.10 0.46 -0.75 4.63 4.48 1r21A23 ASP 36 HB2 -0.10 -0.38 0.35 -0.04 2.71 2.55 1r21A23 ASP 36 HB3 0.14 0.04 0.11 -0.04 2.70 2.94 1r21A23 ILE 37 H -0.45 0.81 0.01 -0.55 8.25 8.07 1r21A23 ILE 37 HA -0.78 0.19 0.84 -0.75 4.18 3.68 1r21A23 ILE 37 HB -1.87 -0.10 0.07 -0.04 1.89 -0.06 1r21A23 ILE 37 HG12 -0.83 -0.13 -0.22 -0.04 1.49 0.27 1r21A23 ILE 37 HG13 -1.76 -0.09 -0.21 -0.04 1.21 -0.89 1r21A23 ILE 37 HG23 -0.83 -0.01 -0.12 -0.04 0.93 -0.06 1r21A23 ILE 37 HD13 -1.05 0.03 -0.13 -0.04 0.88 -0.31 1r21A23 ARG 38 H -0.19 0.28 -0.15 -0.55 8.46 7.85 1r21A23 ARG 38 HA -0.08 0.35 0.51 -0.75 4.34 4.36 1r21A23 ARG 38 HB2 -0.04 0.20 0.08 -0.04 1.90 2.10 1r21A23 ARG 38 HB3 -0.02 -0.10 0.09 -0.04 1.80 1.72 1r21A23 ARG 38 HG2 -0.01 -0.16 -0.36 -0.04 1.67 1.10 1r21A23 ARG 38 HG3 -0.02 0.24 -0.00 -0.04 1.67 1.85 1r21A23 ARG 38 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.07 1r21A23 ARG 38 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 1r21A23 ILE 39 H -0.02 0.48 -0.02 -0.55 8.25 8.14 1r21A23 ILE 39 HA 0.05 0.18 0.87 -0.75 4.18 4.52 1r21A23 ILE 39 HB 0.03 -0.09 0.01 -0.04 1.89 1.79 1r21A23 ILE 39 HG12 0.26 0.06 -0.17 -0.04 1.49 1.60 1r21A23 ILE 39 HG13 0.02 0.19 -0.46 -0.04 1.21 0.92 1r21A23 ILE 39 HG23 0.06 -0.03 -0.19 -0.04 0.93 0.72 1r21A23 ILE 39 HD13 0.14 -0.05 -0.09 -0.04 0.88 0.84 1r21A23 GLN 40 H 0.03 0.22 0.01 -0.55 8.47 8.18 1r21A23 GLN 40 HA 0.01 0.14 0.67 -0.75 4.36 4.43 1r21A23 GLN 40 HB2 0.01 0.01 0.21 -0.04 2.15 2.34 1r21A23 GLN 40 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1r21A23 GLN 40 HG2 0.01 0.00 -0.11 -0.04 2.40 2.27 1r21A23 GLN 40 HG3 0.01 0.02 -0.00 -0.04 2.39 2.37 1r21A23 GLN 40 HE21 0.00 0.01 -0.03 -0.04 6.97 6.90 1r21A23 GLN 40 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1r21A23 LEU 41 H 0.01 0.44 -0.06 -0.55 8.37 8.21 1r21A23 LEU 41 HA 0.01 0.20 0.62 -0.75 4.35 4.42 1r21A23 LEU 41 HB2 0.01 -0.03 -0.36 -0.04 1.64 1.22 1r21A23 LEU 41 HB3 -0.00 -0.22 -0.03 -0.04 1.64 1.35 1r21A23 LEU 41 HG 0.00 -0.01 0.10 -0.04 1.64 1.70 1r21A23 LEU 41 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 1r21A23 LEU 41 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1r21A23 PRO 42 HA 0.01 0.11 0.40 -0.51 4.44 4.45 1r21A23 PRO 42 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 1r21A23 PRO 42 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1r21A23 PRO 42 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1r21A23 PRO 42 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1r21A23 PRO 42 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1r21A23 PRO 42 HD3 0.01 0.17 0.11 -0.04 3.65 3.90 1r21A23 VAL 43 H 0.01 0.04 -0.31 -0.55 8.24 7.43 1r21A23 VAL 43 HA 0.02 0.11 0.42 -0.75 4.13 3.94 1r21A23 VAL 43 HB 0.02 0.02 -0.00 -0.04 2.12 2.11 1r21A23 VAL 43 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 1r21A23 VAL 43 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.77 1r21A23 VAL 44 H -0.01 0.11 -0.31 -0.55 8.24 7.49 1r21A23 VAL 44 HA -0.09 -0.01 0.53 -0.75 4.13 3.81 1r21A23 VAL 44 HB -0.02 0.16 0.09 -0.04 2.12 2.31 1r21A23 VAL 44 HG13 -0.11 0.05 -0.03 -0.04 0.97 0.84 1r21A23 VAL 44 HG23 -0.11 -0.03 -0.02 -0.04 0.95 0.75 1r21A23 SER 45 H 0.53 0.05 0.20 -0.55 8.46 8.70 1r21A23 SER 45 HA 0.08 0.22 0.54 -0.75 4.49 4.58 1r21A23 SER 45 HB2 0.11 0.11 0.12 -0.04 3.95 4.24 1r21A23 SER 45 HB3 0.15 -0.03 0.05 -0.04 3.93 4.07 1r21A23 LYS 46 H 0.02 0.20 0.17 -0.55 8.42 8.26 1r21A23 LYS 46 HA 0.00 -0.10 0.51 -0.75 4.32 3.98 1r21A23 LYS 46 HB2 -0.01 0.06 0.16 -0.04 1.87 2.04 1r21A23 LYS 46 HB3 -0.04 0.03 0.11 -0.04 1.79 1.84 1r21A23 LYS 46 HG2 -0.05 0.06 -0.13 -0.04 1.46 1.29 1r21A23 LYS 46 HG3 -0.02 -0.11 0.10 -0.04 1.46 1.39 1r21A23 LYS 46 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 1r21A23 LYS 46 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 1r21A23 LYS 46 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1r21A23 LYS 46 HE3 -0.02 -0.08 0.02 -0.04 2.99 2.86 1r21A23 GLN 47 H -0.05 0.04 -0.27 -0.55 8.47 7.65 1r21A23 GLN 47 HA -0.12 0.40 0.89 -0.75 4.36 4.78 1r21A23 GLN 47 HB2 -0.37 -0.03 0.08 -0.04 2.15 1.79 1r21A23 GLN 47 HB3 -0.88 0.05 0.07 -0.04 2.02 1.23 1r21A23 GLN 47 HG2 -0.20 0.12 -0.16 -0.04 2.40 2.11 1r21A23 GLN 47 HG3 -0.15 -0.15 -0.38 -0.04 2.39 1.66 1r21A23 GLN 47 HE21 -0.14 0.01 -0.10 -0.04 6.97 6.69 1r21A23 GLN 47 HE22 -0.14 0.01 -0.06 -0.04 7.69 7.46 1r21A23 HIS 48 H 0.14 0.45 -0.28 -0.55 8.41 8.18 1r21A23 HIS 48 HA 0.09 -0.03 0.45 -0.75 4.63 4.38 1r21A23 HIS 48 HB2 0.05 0.13 0.10 -0.04 3.26 3.50 1r21A23 HIS 48 HB3 0.06 -0.01 0.00 -0.04 3.20 3.21 1r21A23 HIS 48 HD2 -0.04 -0.03 -0.16 -0.04 6.97 6.70 1r21A23 HIS 48 HE1 0.02 0.12 0.09 -0.04 7.75 7.94 1r21A23 CYS 49 H 0.28 0.28 0.04 -0.55 8.50 8.55 1r21A23 CYS 49 HA 0.22 0.17 0.70 -0.75 4.58 4.92 1r21A23 CYS 49 HB2 -0.12 0.01 0.01 -0.04 2.97 2.83 1r21A23 CYS 49 HB3 -0.09 -0.06 -0.22 -0.04 2.97 2.56 1r21A23 LYS 50 H 0.07 0.12 -0.05 -0.55 8.42 8.00 1r21A23 LYS 50 HA 0.36 0.15 0.93 -0.75 4.32 5.01 1r21A23 LYS 50 HB2 0.48 -0.01 -0.08 -0.04 1.87 2.22 1r21A23 LYS 50 HB3 0.40 0.15 0.11 -0.04 1.79 2.42 1r21A23 LYS 50 HG2 0.15 -0.08 -0.41 -0.04 1.46 1.07 1r21A23 LYS 50 HG3 0.17 0.22 -0.19 -0.04 1.46 1.62 1r21A23 LYS 50 HD2 0.20 -0.02 -0.13 -0.04 1.69 1.71 1r21A23 LYS 50 HD3 0.22 0.01 -0.09 -0.04 1.68 1.78 1r21A23 LYS 50 HE2 -0.04 -0.02 -0.13 -0.04 2.99 2.76 1r21A23 LYS 50 HE3 0.05 -0.03 -0.20 -0.04 2.99 2.76 1r21A23 ILE 51 H 0.28 0.53 0.14 -0.55 8.25 8.64 1r21A23 ILE 51 HA 0.05 0.23 0.81 -0.75 4.18 4.51 1r21A23 ILE 51 HB 0.17 -0.01 0.10 -0.04 1.89 2.11 1r21A23 ILE 51 HG12 -0.06 0.00 -0.25 -0.04 1.49 1.14 1r21A23 ILE 51 HG13 0.01 -0.10 -0.29 -0.04 1.21 0.79 1r21A23 ILE 51 HG23 -0.11 0.01 -0.26 -0.04 0.93 0.53 1r21A23 ILE 51 HD13 0.15 0.01 -0.19 -0.04 0.88 0.81 1r21A23 GLU 52 H 0.16 0.81 0.32 -0.55 8.60 9.33 1r21A23 GLU 52 HA 0.05 0.01 0.69 -0.75 4.29 4.29 1r21A23 GLU 52 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.05 1r21A23 GLU 52 HB3 0.19 -0.01 0.17 -0.04 1.99 2.30 1r21A23 GLU 52 HG2 0.10 -0.01 -0.30 -0.04 2.34 2.10 1r21A23 GLU 52 HG3 0.02 -0.00 -0.03 -0.04 2.34 2.28 1r21A23 ILE 53 H 0.03 0.64 0.51 -0.55 8.25 8.88 1r21A23 ILE 53 HA -0.11 0.14 1.01 -0.75 4.18 4.47 1r21A23 ILE 53 HB -0.00 0.12 0.23 -0.04 1.89 2.19 1r21A23 ILE 53 HG12 -0.14 -0.13 -0.17 -0.04 1.49 1.01 1r21A23 ILE 53 HG13 -0.02 0.17 -0.16 -0.04 1.21 1.16 1r21A23 ILE 53 HG23 -0.07 -0.03 -0.28 -0.04 0.93 0.51 1r21A23 ILE 53 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 1r21A23 HIS 54 H -0.48 0.63 0.33 -0.55 8.41 8.34 1r21A23 HIS 54 HA 0.02 0.21 0.93 -0.75 4.63 5.03 1r21A23 HIS 54 HB2 0.02 -0.06 0.12 -0.04 3.26 3.30 1r21A23 HIS 54 HB3 0.02 0.07 -0.00 -0.04 3.20 3.24 1r21A23 HIS 54 HD2 0.02 0.08 0.02 -0.04 6.97 7.05 1r21A23 HIS 54 HE1 0.03 0.07 -0.09 -0.04 7.75 7.71 1r21A23 GLU 55 H 0.11 0.16 0.14 -0.55 8.60 8.47 1r21A23 GLU 55 HA 0.03 0.08 0.28 -0.75 4.29 3.93 1r21A23 GLU 55 HB2 0.05 0.01 0.14 -0.04 2.09 2.25 1r21A23 GLU 55 HB3 0.08 -0.03 0.03 -0.04 1.99 2.03 1r21A23 GLU 55 HG2 0.04 0.03 -0.11 -0.04 2.34 2.26 1r21A23 GLU 55 HG3 0.03 0.03 0.11 -0.04 2.34 2.47 1r21A23 GLN 56 H 0.28 -0.16 -0.86 -0.55 8.47 7.18 1r21A23 GLN 56 HA 0.04 0.21 0.92 -0.75 4.36 4.78 1r21A23 GLN 56 HB2 0.43 -0.06 0.01 -0.04 2.15 2.49 1r21A23 GLN 56 HB3 0.15 0.01 -0.03 -0.04 2.02 2.11 1r21A23 GLN 56 HG2 0.08 0.06 -0.07 -0.04 2.40 2.43 1r21A23 GLN 56 HG3 0.13 -0.10 -0.25 -0.04 2.39 2.13 1r21A23 GLN 56 HE21 0.05 0.01 -0.05 -0.04 6.97 6.93 1r21A23 GLN 56 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 1r21A23 GLU 57 H -1.50 0.06 0.15 -0.55 8.60 6.76 1r21A23 GLU 57 HA -0.07 0.13 0.63 -0.75 4.29 4.23 1r21A23 GLU 57 HB2 0.11 0.07 -0.34 -0.04 2.09 1.89 1r21A23 GLU 57 HB3 0.18 -0.05 -0.10 -0.04 1.99 1.98 1r21A23 GLU 57 HG2 0.11 0.15 0.13 -0.04 2.34 2.69 1r21A23 GLU 57 HG3 0.19 -0.04 0.18 -0.04 2.34 2.63 1r21A23 ALA 58 H -0.05 0.16 0.12 -0.55 8.40 8.09 1r21A23 ALA 58 HA -0.24 0.15 0.66 -0.75 4.34 4.16 1r21A23 ALA 58 HB3 -1.02 -0.01 -0.07 -0.04 1.41 0.27 1r21A23 ILE 59 H -0.03 0.68 0.15 -0.55 8.25 8.50 1r21A23 ILE 59 HA 0.00 0.04 1.05 -0.75 4.18 4.52 1r21A23 ILE 59 HB 0.18 0.09 0.22 -0.04 1.89 2.35 1r21A23 ILE 59 HG12 0.27 0.03 -0.46 -0.04 1.49 1.29 1r21A23 ILE 59 HG13 0.24 -0.04 -0.08 -0.04 1.21 1.29 1r21A23 ILE 59 HG23 0.01 0.02 -0.08 -0.04 0.93 0.85 1r21A23 ILE 59 HD13 0.14 0.04 -0.07 -0.04 0.88 0.95 1r21A23 LEU 60 H -0.07 0.40 0.27 -0.55 8.37 8.42 1r21A23 LEU 60 HA -0.04 0.10 0.62 -0.75 4.35 4.28 1r21A23 LEU 60 HB2 -0.09 -0.00 -0.01 -0.04 1.64 1.50 1r21A23 LEU 60 HB3 -0.12 -0.01 0.11 -0.04 1.64 1.57 1r21A23 LEU 60 HG -0.16 -0.07 -0.15 -0.04 1.64 1.22 1r21A23 LEU 60 HD13 -0.18 -0.02 -0.18 -0.04 0.93 0.51 1r21A23 LEU 60 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.60 1r21A23 HIS 61 H -0.04 0.18 0.21 -0.55 8.41 8.22 1r21A23 HIS 61 HA -0.24 0.11 0.81 -0.75 4.63 4.55 1r21A23 HIS 61 HB2 -0.08 0.11 0.13 -0.04 3.26 3.39 1r21A23 HIS 61 HB3 -0.39 -0.01 0.12 -0.04 3.20 2.88 1r21A23 HIS 61 HD2 -0.03 0.01 -0.28 -0.04 6.97 6.63 1r21A23 HIS 61 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.63 1r21A23 ASN 62 H -0.27 0.13 -0.09 -0.55 8.53 7.75 1r21A23 ASN 62 HA -0.19 -0.01 0.65 -0.75 4.76 4.46 1r21A23 ASN 62 HB2 -0.15 -0.09 0.06 -0.04 2.88 2.66 1r21A23 ASN 62 HB3 -0.18 0.05 -0.09 -0.04 2.79 2.53 1r21A23 ASN 62 HD21 -0.10 0.68 -0.03 -0.04 7.03 7.54 1r21A23 ASN 62 HD22 -0.12 -0.04 -0.38 -0.04 7.74 7.15 1r21A23 PHE 63 H 0.10 0.31 0.33 -0.55 8.34 8.53 1r21A23 PHE 63 HA -0.03 0.17 0.81 -0.75 4.62 4.82 1r21A23 PHE 63 HB2 -0.06 0.15 0.12 -0.04 3.15 3.33 1r21A23 PHE 63 HB3 -0.03 -0.09 0.04 -0.04 3.06 2.94 1r21A23 PHE 63 HD2 -0.01 -0.00 -0.20 -0.04 7.28 7.02 1r21A23 PHE 63 HE2 0.02 -0.14 -0.28 -0.04 7.38 6.94 1r21A23 PHE 63 HZ 0.02 -0.08 -0.08 -0.04 7.32 7.13 1r21A23 SER 64 H -0.03 0.13 0.28 -0.55 8.46 8.30 1r21A23 SER 64 HA -0.04 -0.06 0.42 -0.75 4.49 4.05 1r21A23 SER 64 HB2 -0.43 -0.02 0.17 -0.04 3.95 3.62 1r21A23 SER 64 HB3 -0.20 -0.03 -0.21 -0.04 3.93 3.45 1r21A23 SER 65 H -0.02 -0.04 0.15 -0.55 8.46 8.00 1r21A23 SER 65 HA -0.03 0.30 0.80 -0.75 4.49 4.81 1r21A23 SER 65 HB2 -0.01 0.11 0.05 -0.04 3.95 4.05 1r21A23 SER 65 HB3 -0.01 -0.16 0.19 -0.04 3.93 3.92 1r21A23 THR 66 H -0.01 0.00 0.13 -0.55 8.28 7.86 1r21A23 THR 66 HA 0.00 0.11 0.43 -0.75 4.39 4.18 1r21A23 THR 66 HB 0.01 -0.08 0.14 -0.04 4.32 4.35 1r21A23 THR 66 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1r21A23 ASN 67 H 0.01 -0.08 -0.20 -0.55 8.53 7.71 1r21A23 ASN 67 HA 0.04 0.31 0.85 -0.75 4.76 5.20 1r21A23 ASN 67 HB2 0.21 -0.06 0.12 -0.04 2.88 3.11 1r21A23 ASN 67 HB3 0.08 0.06 0.02 -0.04 2.79 2.91 1r21A23 ASN 67 HD21 0.25 -0.04 0.12 -0.04 7.03 7.31 1r21A23 ASN 67 HD22 0.09 -0.00 0.07 -0.04 7.74 7.86 1r21A23 PRO 68 HA -0.12 -0.03 0.39 -0.51 4.44 4.18 1r21A23 PRO 68 HB2 -0.04 0.17 0.11 -0.04 2.28 2.47 1r21A23 PRO 68 HB3 -0.05 0.16 0.06 -0.04 2.02 2.14 1r21A23 PRO 68 HG2 -0.00 -0.05 0.01 -0.04 2.03 1.95 1r21A23 PRO 68 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.99 1r21A23 PRO 68 HD2 0.01 0.06 0.10 -0.04 3.68 3.81 1r21A23 PRO 68 HD3 -0.01 0.38 -0.55 -0.04 3.65 3.44 1r21A23 THR 69 H -0.07 0.04 0.18 -0.55 8.28 7.87 1r21A23 THR 69 HA 0.13 0.07 0.39 -0.75 4.39 4.24 1r21A23 THR 69 HB -0.07 -0.04 0.03 -0.04 4.32 4.21 1r21A23 THR 69 HG23 -0.09 0.00 -0.12 -0.04 1.22 0.96 1r21A23 GLN 70 H 0.01 0.36 0.29 -0.55 8.47 8.59 1r21A23 GLN 70 HA -0.01 0.12 0.90 -0.75 4.36 4.62 1r21A23 GLN 70 HB2 0.02 0.10 0.14 -0.04 2.15 2.37 1r21A23 GLN 70 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.97 1r21A23 GLN 70 HG2 0.01 -0.00 0.04 -0.04 2.40 2.40 1r21A23 GLN 70 HG3 0.03 0.14 -0.45 -0.04 2.39 2.08 1r21A23 GLN 70 HE21 0.01 0.01 -0.16 -0.04 6.97 6.79 1r21A23 GLN 70 HE22 0.01 -0.07 -0.08 -0.04 7.69 7.52 1r21A23 VAL 71 H -0.01 0.42 0.01 -0.55 8.24 8.11 1r21A23 VAL 71 HA 0.01 0.36 1.18 -0.75 4.13 4.92 1r21A23 VAL 71 HB -0.01 0.01 -0.01 -0.04 2.12 2.07 1r21A23 VAL 71 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 1r21A23 VAL 71 HG23 -0.02 -0.01 -0.30 -0.04 0.95 0.58 1r21A23 ASN 72 H 0.01 0.61 0.30 -0.55 8.53 8.91 1r21A23 ASN 72 HA 0.00 0.04 0.38 -0.75 4.76 4.42 1r21A23 ASN 72 HB2 -0.00 0.10 -0.19 -0.04 2.88 2.75 1r21A23 ASN 72 HB3 -0.00 0.04 0.26 -0.04 2.79 3.04 1r21A23 ASN 72 HD21 0.00 0.04 -0.05 -0.04 7.03 6.98 1r21A23 ASN 72 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1r21A23 GLY 73 H 0.01 0.03 -0.60 -0.55 8.43 7.33 1r21A23 GLY 73 HA2 0.01 0.01 0.21 -0.51 4.01 3.73 1r21A23 GLY 73 HA3 0.00 0.11 0.54 -0.51 4.01 4.16 1r21A23 SER 74 H -0.00 0.81 -0.36 -0.55 8.46 8.36 1r21A23 SER 74 HA -0.00 0.10 0.58 -0.75 4.49 4.41 1r21A23 SER 74 HB2 -0.01 -0.06 0.15 -0.04 3.95 3.99 1r21A23 SER 74 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1r21A23 VAL 75 H -0.01 0.14 0.19 -0.55 8.24 8.01 1r21A23 VAL 75 HA -0.01 0.27 0.99 -0.75 4.13 4.63 1r21A23 VAL 75 HB -0.01 -0.06 0.10 -0.04 2.12 2.10 1r21A23 VAL 75 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.73 1r21A23 VAL 75 HG23 -0.00 0.04 -0.13 -0.04 0.95 0.81 1r21A23 ILE 76 H -0.03 0.51 0.14 -0.55 8.25 8.32 1r21A23 ILE 76 HA -0.05 0.10 0.87 -0.75 4.18 4.35 1r21A23 ILE 76 HB -0.06 0.11 0.06 -0.04 1.89 1.96 1r21A23 ILE 76 HG12 -0.05 0.03 -0.23 -0.04 1.49 1.20 1r21A23 ILE 76 HG13 -0.03 -0.04 -0.35 -0.04 1.21 0.75 1r21A23 ILE 76 HG23 -0.10 -0.07 -0.11 -0.04 0.93 0.61 1r21A23 ILE 76 HD13 -0.06 -0.06 -0.41 -0.04 0.88 0.31 1r21A23 ASP 77 H -0.05 0.19 0.12 -0.55 8.40 8.11 1r21A23 ASP 77 HA -0.05 0.23 0.74 -0.75 4.63 4.80 1r21A23 ASP 77 HB2 -0.04 -0.02 0.05 -0.04 2.71 2.67 1r21A23 ASP 77 HB3 -0.03 0.00 0.11 -0.04 2.70 2.74 1r21A23 GLU 78 H -0.08 0.09 -0.06 -0.55 8.60 8.00 1r21A23 GLU 78 HA -0.11 0.17 0.41 -0.75 4.29 4.00 1r21A23 GLU 78 HB2 -0.07 -0.13 -0.33 -0.04 2.09 1.53 1r21A23 GLU 78 HB3 -0.09 0.10 -0.02 -0.04 1.99 1.94 1r21A23 GLU 78 HG2 -0.07 -0.01 0.16 -0.04 2.34 2.37 1r21A23 GLU 78 HG3 -0.06 0.27 0.23 -0.04 2.34 2.74 1r21A23 PRO 79 HA -0.34 -0.09 0.36 -0.51 4.44 3.86 1r21A23 PRO 79 HB2 -0.35 -0.03 0.06 -0.04 2.28 1.93 1r21A23 PRO 79 HB3 -1.12 0.18 0.23 -0.04 2.02 1.27 1r21A23 PRO 79 HG2 -0.15 0.02 0.10 -0.04 2.03 1.96 1r21A23 PRO 79 HG3 -0.26 0.03 0.12 -0.04 2.03 1.88 1r21A23 PRO 79 HD2 -0.13 0.09 0.20 -0.04 3.68 3.81 1r21A23 PRO 79 HD3 -0.15 0.21 0.21 -0.04 3.65 3.88 1r21A23 VAL 80 H -0.21 0.19 0.23 -0.55 8.24 7.90 1r21A23 VAL 80 HA -0.09 0.17 0.85 -0.75 4.13 4.31 1r21A23 VAL 80 HB -0.05 0.01 0.07 -0.04 2.12 2.12 1r21A23 VAL 80 HG13 -0.08 0.10 -0.20 -0.04 0.97 0.75 1r21A23 VAL 80 HG23 -0.07 -0.03 -0.13 -0.04 0.95 0.67 1r21A23 ARG 81 H -0.03 0.15 0.16 -0.55 8.46 8.18 1r21A23 ARG 81 HA 0.01 0.08 0.67 -0.75 4.34 4.35 1r21A23 ARG 81 HB2 0.01 0.01 0.09 -0.04 1.90 1.96 1r21A23 ARG 81 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 1r21A23 ARG 81 HG2 0.07 0.08 -0.27 -0.04 1.67 1.50 1r21A23 ARG 81 HG3 0.08 0.01 0.03 -0.04 1.67 1.74 1r21A23 ARG 81 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.17 1r21A23 ARG 81 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.13 1r21A23 LEU 82 H 0.05 0.35 0.34 -0.55 8.37 8.57 1r21A23 LEU 82 HA 0.08 0.11 0.89 -0.75 4.35 4.67 1r21A23 LEU 82 HB2 0.01 0.21 0.06 -0.04 1.64 1.88 1r21A23 LEU 82 HB3 0.27 0.02 -0.04 -0.04 1.64 1.85 1r21A23 LEU 82 HG -0.02 -0.06 -0.11 -0.04 1.64 1.41 1r21A23 LEU 82 HD13 -0.07 -0.02 -0.23 -0.04 0.93 0.57 1r21A23 LEU 82 HD23 0.03 0.02 -0.17 -0.04 0.89 0.72 1r21A23 LYS 83 H 0.11 0.12 0.17 -0.55 8.42 8.27 1r21A23 LYS 83 HA 0.13 0.18 0.83 -0.75 4.32 4.70 1r21A23 LYS 83 HB2 0.03 -0.01 0.07 -0.04 1.87 1.91 1r21A23 LYS 83 HB3 0.04 0.05 0.10 -0.04 1.79 1.93 1r21A23 LYS 83 HG2 0.06 0.03 -0.06 -0.04 1.46 1.44 1r21A23 LYS 83 HG3 0.05 -0.01 -0.17 -0.04 1.46 1.29 1r21A23 LYS 83 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1r21A23 LYS 83 HD3 0.02 0.01 0.00 -0.04 1.68 1.68 1r21A23 LYS 83 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 1r21A23 LYS 83 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1r21A23 HIS 84 H 0.07 0.14 0.19 -0.55 8.41 8.27 1r21A23 HIS 84 HA -0.57 0.08 0.53 -0.75 4.63 3.92 1r21A23 HIS 84 HB2 -0.20 0.05 0.22 -0.04 3.26 3.30 1r21A23 HIS 84 HB3 -0.11 0.01 0.21 -0.04 3.20 3.27 1r21A23 HIS 84 HD2 -0.09 0.00 -0.05 -0.04 6.97 6.79 1r21A23 HIS 84 HE1 -0.14 -0.01 -0.03 -0.04 7.75 7.52 1r21A23 GLY 85 H -0.64 0.51 0.42 -0.55 8.43 8.18 1r21A23 GLY 85 HA2 -0.45 -0.03 0.36 -0.51 4.01 3.39 1r21A23 GLY 85 HA3 -0.39 0.13 0.70 -0.51 4.01 3.94 1r21A23 ASP 86 H -0.12 0.37 -0.18 -0.55 8.40 7.92 1r21A23 ASP 86 HA -0.02 0.03 0.45 -0.75 4.63 4.34 1r21A23 ASP 86 HB2 0.12 0.08 0.15 -0.04 2.71 3.02 1r21A23 ASP 86 HB3 0.05 -0.03 0.02 -0.04 2.70 2.70 1r21A23 VAL 87 H 0.01 0.10 0.26 -0.55 8.24 8.06 1r21A23 VAL 87 HA 0.06 0.26 1.11 -0.75 4.13 4.81 1r21A23 VAL 87 HB 0.01 -0.11 0.20 -0.04 2.12 2.18 1r21A23 VAL 87 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 1r21A23 VAL 87 HG23 -0.00 0.03 -0.10 -0.04 0.95 0.84 1r21A23 ILE 88 H 0.12 0.88 0.40 -0.55 8.25 9.10 1r21A23 ILE 88 HA 0.03 0.28 1.11 -0.75 4.18 4.84 1r21A23 ILE 88 HB 0.09 -0.07 0.05 -0.04 1.89 1.93 1r21A23 ILE 88 HG12 -0.00 0.03 -0.20 -0.04 1.49 1.27 1r21A23 ILE 88 HG13 0.08 0.00 -0.24 -0.04 1.21 1.02 1r21A23 ILE 88 HG23 -0.14 0.00 -0.13 -0.04 0.93 0.63 1r21A23 ILE 88 HD13 -0.09 -0.01 -0.20 -0.04 0.88 0.54 1r21A23 THR 89 H 0.03 1.26 0.47 -0.55 8.28 9.49 1r21A23 THR 89 HA 0.10 0.20 1.17 -0.75 4.39 5.10 1r21A23 THR 89 HB 0.03 -0.05 0.04 -0.04 4.32 4.29 1r21A23 THR 89 HG23 0.03 0.04 -0.16 -0.04 1.22 1.09 1r21A23 ILE 90 H 0.10 0.69 0.22 -0.55 8.25 8.71 1r21A23 ILE 90 HA 0.05 0.17 0.70 -0.75 4.18 4.34 1r21A23 ILE 90 HB 0.01 -0.05 0.10 -0.04 1.89 1.92 1r21A23 ILE 90 HG12 -0.03 -0.00 -0.11 -0.04 1.49 1.31 1r21A23 ILE 90 HG13 -0.01 -0.01 -0.24 -0.04 1.21 0.91 1r21A23 ILE 90 HG23 -0.60 0.05 0.08 -0.04 0.93 0.41 1r21A23 ILE 90 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 1r21A23 ILE 91 H -0.17 0.06 0.06 -0.55 8.25 7.66 1r21A23 ILE 91 HA 0.02 0.19 0.36 -0.75 4.18 4.00 1r21A23 ILE 91 HB -0.05 -0.15 0.00 -0.04 1.89 1.65 1r21A23 ILE 91 HG12 0.07 0.08 -0.03 -0.04 1.49 1.57 1r21A23 ILE 91 HG13 0.04 -0.04 -0.02 -0.04 1.21 1.14 1r21A23 ILE 91 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1r21A23 ILE 91 HD13 0.08 -0.06 -0.18 -0.04 0.88 0.68 1r21A23 ASP 92 H -0.01 -0.12 -0.09 -0.55 8.40 7.63 1r21A23 ASP 92 HA 0.01 0.28 0.77 -0.75 4.63 4.93 1r21A23 ASP 92 HB2 0.00 -0.02 -0.19 -0.04 2.71 2.46 1r21A23 ASP 92 HB3 0.00 -0.04 -0.07 -0.04 2.70 2.55 1r21A23 ARG 93 H 0.04 -0.13 -0.04 -0.55 8.46 7.77 1r21A23 ARG 93 HA -0.01 0.33 0.94 -0.75 4.34 4.84 1r21A23 ARG 93 HB2 0.25 -0.13 -0.04 -0.04 1.90 1.94 1r21A23 ARG 93 HB3 -0.01 0.11 0.02 -0.04 1.80 1.87 1r21A23 ARG 93 HG2 -0.00 0.18 -0.10 -0.04 1.67 1.72 1r21A23 ARG 93 HG3 0.04 -0.17 -0.33 -0.04 1.67 1.18 1r21A23 ARG 93 HD2 0.05 -0.00 -0.10 -0.04 3.22 3.13 1r21A23 ARG 93 HD3 0.18 -0.07 -0.10 -0.04 3.22 3.19 1r21A23 SER 94 H -0.14 0.31 0.18 -0.55 8.46 8.27 1r21A23 SER 94 HA 0.14 0.29 1.16 -0.75 4.49 5.32 1r21A23 SER 94 HB2 -0.05 0.01 0.04 -0.04 3.95 3.91 1r21A23 SER 94 HB3 0.00 0.01 -0.03 -0.04 3.93 3.88 1r21A23 PHE 95 H 0.26 0.95 0.45 -0.55 8.34 9.44 1r21A23 PHE 95 HA 0.09 0.20 1.04 -0.75 4.62 5.19 1r21A23 PHE 95 HB2 0.11 -0.07 -0.01 -0.04 3.15 3.15 1r21A23 PHE 95 HB3 0.20 0.03 -0.07 -0.04 3.06 3.19 1r21A23 PHE 95 HD2 0.10 -0.01 -0.32 -0.04 7.28 7.01 1r21A23 PHE 95 HE2 -0.01 -0.02 -0.20 -0.04 7.38 7.10 1r21A23 PHE 95 HZ 0.02 0.04 -0.17 -0.04 7.32 7.17 1r21A23 ARG 96 H 0.21 0.80 0.39 -0.55 8.46 9.30 1r21A23 ARG 96 HA 0.12 0.22 1.11 -0.75 4.34 5.03 1r21A23 ARG 96 HB2 0.09 -0.00 0.18 -0.04 1.90 2.12 1r21A23 ARG 96 HB3 0.04 0.02 -0.02 -0.04 1.80 1.79 1r21A23 ARG 96 HG2 0.03 0.05 -0.11 -0.04 1.67 1.60 1r21A23 ARG 96 HG3 0.04 -0.09 -0.38 -0.04 1.67 1.20 1r21A23 ARG 96 HD2 0.00 -0.02 -0.14 -0.04 3.22 3.02 1r21A23 ARG 96 HD3 0.03 -0.03 -0.17 -0.04 3.22 3.01 1r21A23 TYR 97 H 0.15 0.57 0.19 -0.55 8.29 8.66 1r21A23 TYR 97 HA 0.11 0.19 1.01 -0.75 4.56 5.12 1r21A23 TYR 97 HB2 0.10 -0.01 -0.09 -0.04 3.06 3.02 1r21A23 TYR 97 HB3 0.05 0.07 0.10 -0.04 2.98 3.16 1r21A23 TYR 97 HD2 0.06 0.06 -0.15 -0.04 7.15 7.08 1r21A23 TYR 97 HE2 0.04 0.12 -0.33 -0.04 6.85 6.65 1r21A23 GLU 98 H 0.20 0.57 0.27 -0.55 8.60 9.09 1r21A23 GLU 98 HA 0.02 0.02 1.01 -0.75 4.29 4.58 1r21A23 GLU 98 HB2 0.05 0.11 0.14 -0.04 2.09 2.35 1r21A23 GLU 98 HB3 0.12 -0.01 -0.05 -0.04 1.99 2.01 1r21A23 GLU 98 HG2 -0.06 0.01 -0.06 -0.04 2.34 2.20 1r21A23 GLU 98 HG3 -0.03 -0.07 -0.42 -0.04 2.34 1.78 1r21A23 ASN 99 H 0.19 0.15 0.11 -0.55 8.53 8.43 1r21A23 ASN 99 HA -0.02 0.18 0.92 -0.75 4.76 5.08 1r21A23 ASN 99 HB2 0.06 -0.03 -0.06 -0.04 2.88 2.81 1r21A23 ASN 99 HB3 -0.17 -0.03 0.21 -0.04 2.79 2.75 1r21A23 ASN 99 HD21 0.04 -0.07 0.06 -0.04 7.03 7.02 1r21A23 ASN 99 HD22 0.01 0.14 -0.02 -0.04 7.74 7.83 1r21A23 GLU 100 H -0.14 0.29 -0.06 -0.55 8.60 8.15 1r21A23 GLU 100 HA -0.29 0.14 0.32 -0.75 4.29 3.70 1r21A23 GLU 100 HB2 -0.18 0.05 0.04 -0.04 2.09 1.96 1r21A23 GLU 100 HB3 -0.21 -0.07 0.13 -0.04 1.99 1.79 1r21A23 GLU 100 HG2 -0.24 -0.01 0.05 -0.04 2.34 2.10 1r21A23 GLU 100 HG3 -0.19 0.03 0.04 -0.04 2.34 2.17