============================================================================= 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 -7.793 14.166 -10.026 -99.200 -91.000 TRP6 2 1.020 -8.801 14.284 -12.199 -99.200 -91.000 HIS 19 0.900 -9.525 1.801 -8.949 -99.200 -91.000 PHE 20 1.000 -9.657 -0.582 1.149 -99.200 -91.000 PHE 29 1.000 -2.800 -4.691 2.454 -99.200 -91.000 HIS 48 0.900 0.712 -12.186 3.907 -99.200 -91.000 HIS 54 0.900 4.312 8.014 9.136 -99.200 -91.000 HIS 61 0.900 4.960 -0.510 10.017 -99.200 -91.000 PHE 63 1.000 1.900 -6.560 10.819 -99.200 -91.000 HIS 84 0.900 2.367 7.707 -6.827 -99.200 -91.000 PHE 95 1.000 -4.197 -5.968 -2.125 -99.200 -91.000 TYR 97 0.840 0.940 5.232 -1.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r21A18 MET 1 H -0.36 0.00 0.07 -0.55 8.47 7.63 1r21A18 MET 1 HA -0.37 -0.03 0.20 -0.75 4.52 3.56 1r21A18 MET 1 HB2 -1.20 -0.12 0.12 -0.04 2.15 0.91 1r21A18 MET 1 HB3 -3.07 0.02 -0.00 -0.04 2.03 -1.06 1r21A18 MET 1 HG2 -0.59 0.00 0.03 -0.04 2.63 2.03 1r21A18 MET 1 HG3 -0.46 0.00 0.05 -0.04 2.56 2.11 1r21A18 MET 1 HE3 -0.37 -0.00 0.01 -0.04 2.10 1.70 1r21A18 TRP 2 H -0.89 0.02 0.05 -0.55 7.97 6.61 1r21A18 TRP 2 HA -0.00 0.17 0.56 -0.75 4.62 4.59 1r21A18 TRP 2 HB2 -0.02 0.03 0.18 -0.04 3.23 3.39 1r21A18 TRP 2 HB3 -0.01 0.07 -0.03 -0.04 3.23 3.22 1r21A18 TRP 2 HD1 -0.01 0.06 -0.12 -0.04 7.22 7.11 1r21A18 TRP 2 HE1 -0.00 -0.01 -0.04 -0.04 10.20 10.10 1r21A18 TRP 2 HE3 0.00 0.17 -0.27 -0.04 7.59 7.45 1r21A18 TRP 2 HZ2 -0.00 -0.00 -0.03 -0.04 7.44 7.37 1r21A18 TRP 2 HZ3 0.01 0.02 -0.05 -0.04 7.13 7.07 1r21A18 TRP 2 HH2 0.00 0.00 -0.02 -0.04 7.19 7.13 1r21A18 PRO 3 HA 0.06 0.03 0.49 -0.51 4.44 4.50 1r21A18 PRO 3 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 1r21A18 PRO 3 HB3 -0.07 -0.02 0.11 -0.04 2.02 2.00 1r21A18 PRO 3 HG2 -0.04 0.08 0.01 -0.04 2.03 2.05 1r21A18 PRO 3 HG3 -0.11 0.00 0.05 -0.04 2.03 1.93 1r21A18 PRO 3 HD2 -0.08 0.22 -0.08 -0.04 3.68 3.71 1r21A18 PRO 3 HD3 -0.31 -0.19 0.17 -0.04 3.65 3.27 1r21A18 THR 4 H 0.05 0.01 0.17 -0.55 8.28 7.97 1r21A18 THR 4 HA 0.05 -0.02 0.37 -0.75 4.39 4.04 1r21A18 THR 4 HB 0.04 0.19 0.15 -0.04 4.32 4.65 1r21A18 THR 4 HG23 0.03 -0.01 0.12 -0.04 1.22 1.32 1r21A18 ARG 5 H 0.07 0.10 0.20 -0.55 8.46 8.28 1r21A18 ARG 5 HA 0.09 0.19 0.88 -0.75 4.34 4.74 1r21A18 ARG 5 HB2 0.14 -0.01 0.07 -0.04 1.90 2.05 1r21A18 ARG 5 HB3 0.27 0.03 -0.01 -0.04 1.80 2.05 1r21A18 ARG 5 HG2 0.10 -0.03 -0.00 -0.04 1.67 1.69 1r21A18 ARG 5 HG3 0.09 -0.08 -0.12 -0.04 1.67 1.52 1r21A18 ARG 5 HD2 0.30 -0.03 -0.15 -0.04 3.22 3.30 1r21A18 ARG 5 HD3 0.14 0.02 -0.10 -0.04 3.22 3.23 1r21A18 ARG 6 H 0.12 0.46 0.31 -0.55 8.46 8.80 1r21A18 ARG 6 HA 0.14 0.15 0.89 -0.75 4.34 4.77 1r21A18 ARG 6 HB2 0.03 -0.01 -0.04 -0.04 1.90 1.85 1r21A18 ARG 6 HB3 0.06 -0.02 -0.07 -0.04 1.80 1.72 1r21A18 ARG 6 HG2 0.06 -0.06 -0.06 -0.04 1.67 1.57 1r21A18 ARG 6 HG3 0.06 0.08 -0.67 -0.04 1.67 1.10 1r21A18 ARG 6 HD2 0.05 -0.07 -0.10 -0.04 3.22 3.06 1r21A18 ARG 6 HD3 0.05 0.03 -0.12 -0.04 3.22 3.15 1r21A18 LEU 7 H 0.24 0.42 0.19 -0.55 8.37 8.67 1r21A18 LEU 7 HA 0.27 0.25 1.11 -0.75 4.35 5.22 1r21A18 LEU 7 HB2 0.42 0.11 0.15 -0.04 1.64 2.28 1r21A18 LEU 7 HB3 0.34 -0.02 -0.01 -0.04 1.64 1.91 1r21A18 LEU 7 HG 0.28 -0.05 -0.22 -0.04 1.64 1.62 1r21A18 LEU 7 HD13 0.22 0.00 -0.11 -0.04 0.93 1.00 1r21A18 LEU 7 HD23 0.31 0.03 -0.12 -0.04 0.89 1.08 1r21A18 VAL 8 H 0.19 0.71 0.36 -0.55 8.24 8.96 1r21A18 VAL 8 HA 0.23 0.20 1.04 -0.75 4.13 4.85 1r21A18 VAL 8 HB 0.07 -0.06 0.04 -0.04 2.12 2.13 1r21A18 VAL 8 HG13 0.16 0.02 -0.23 -0.04 0.97 0.88 1r21A18 VAL 8 HG23 -0.17 0.02 -0.20 -0.04 0.95 0.55 1r21A18 THR 9 H 0.11 0.62 0.18 -0.55 8.28 8.64 1r21A18 THR 9 HA -0.31 0.16 1.11 -0.75 4.39 4.61 1r21A18 THR 9 HB -0.13 0.07 0.13 -0.04 4.32 4.34 1r21A18 THR 9 HG23 -0.88 0.04 -0.05 -0.04 1.22 0.29 1r21A18 ILE 10 H -0.16 0.31 0.12 -0.55 8.25 7.96 1r21A18 ILE 10 HA -0.03 0.04 0.52 -0.75 4.18 3.95 1r21A18 ILE 10 HB -0.06 0.04 0.03 -0.04 1.89 1.87 1r21A18 ILE 10 HG12 -0.00 -0.00 -0.13 -0.04 1.49 1.32 1r21A18 ILE 10 HG13 -0.03 0.01 -0.12 -0.04 1.21 1.04 1r21A18 ILE 10 HG23 -0.02 0.02 -0.26 -0.04 0.93 0.64 1r21A18 ILE 10 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.73 1r21A18 LYS 11 H -0.03 0.22 0.04 -0.55 8.42 8.09 1r21A18 LYS 11 HA -0.05 0.09 0.42 -0.75 4.32 4.02 1r21A18 LYS 11 HB2 -0.02 -0.05 0.03 -0.04 1.87 1.79 1r21A18 LYS 11 HB3 -0.02 0.00 0.01 -0.04 1.79 1.74 1r21A18 LYS 11 HG2 -0.03 0.02 0.07 -0.04 1.46 1.48 1r21A18 LYS 11 HG3 -0.03 0.01 0.10 -0.04 1.46 1.51 1r21A18 LYS 11 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1r21A18 LYS 11 HD3 -0.02 -0.01 0.06 -0.04 1.68 1.67 1r21A18 LYS 11 HE2 -0.01 0.30 0.08 -0.04 2.99 3.31 1r21A18 LYS 11 HE3 -0.01 -0.08 -0.03 -0.04 2.99 2.83 1r21A18 ARG 12 H -0.02 -0.01 -0.28 -0.55 8.46 7.60 1r21A18 ARG 12 HA -0.02 0.25 0.64 -0.75 4.34 4.46 1r21A18 ARG 12 HB2 -0.01 0.10 -0.18 -0.04 1.90 1.77 1r21A18 ARG 12 HB3 -0.01 -0.15 0.10 -0.04 1.80 1.70 1r21A18 ARG 12 HG2 -0.01 0.01 -0.13 -0.04 1.67 1.51 1r21A18 ARG 12 HG3 -0.01 0.07 0.01 -0.04 1.67 1.70 1r21A18 ARG 12 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1r21A18 ARG 12 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1r21A18 SER 13 H -0.01 0.23 0.07 -0.55 8.46 8.21 1r21A18 SER 13 HA -0.01 0.12 0.70 -0.75 4.49 4.55 1r21A18 SER 13 HB2 -0.00 0.02 0.00 -0.04 3.95 3.93 1r21A18 SER 13 HB3 -0.00 0.08 -0.27 -0.04 3.93 3.70 1r21A18 GLY 14 H -0.00 0.20 0.06 -0.55 8.43 8.14 1r21A18 GLY 14 HA2 -0.00 0.03 0.28 -0.51 4.01 3.82 1r21A18 GLY 14 HA3 -0.00 0.13 0.45 -0.51 4.01 4.08 1r21A18 VAL 15 H -0.00 -0.01 -0.49 -0.55 8.24 7.18 1r21A18 VAL 15 HA 0.00 0.20 0.91 -0.75 4.13 4.49 1r21A18 VAL 15 HB -0.00 0.12 -0.06 -0.04 2.12 2.13 1r21A18 VAL 15 HG13 -0.00 0.05 -0.18 -0.04 0.97 0.80 1r21A18 VAL 15 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 1r21A18 ASP 16 H 0.01 0.16 0.09 -0.55 8.40 8.12 1r21A18 ASP 16 HA 0.03 0.01 0.42 -0.75 4.63 4.34 1r21A18 ASP 16 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 1r21A18 ASP 16 HB3 0.07 0.12 0.00 -0.04 2.70 2.85 1r21A18 GLY 17 H 0.05 0.09 0.11 -0.55 8.43 8.13 1r21A18 GLY 17 HA2 -0.02 0.14 0.91 -0.51 4.01 4.53 1r21A18 GLY 17 HA3 -0.02 0.26 0.51 -0.51 4.01 4.25 1r21A18 PRO 18 HA -0.18 0.02 0.51 -0.51 4.44 4.29 1r21A18 PRO 18 HB2 0.03 0.15 0.07 -0.04 2.28 2.49 1r21A18 PRO 18 HB3 -0.03 -0.01 0.15 -0.04 2.02 2.08 1r21A18 PRO 18 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1r21A18 PRO 18 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 1r21A18 PRO 18 HD2 -0.03 0.23 0.25 -0.04 3.68 4.09 1r21A18 PRO 18 HD3 -0.03 0.08 0.22 -0.04 3.65 3.89 1r21A18 HIS 19 H -0.14 0.07 0.23 -0.55 8.41 8.02 1r21A18 HIS 19 HA 0.12 0.13 0.94 -0.75 4.63 5.06 1r21A18 HIS 19 HB2 0.06 -0.02 0.05 -0.04 3.26 3.31 1r21A18 HIS 19 HB3 0.10 0.00 0.09 -0.04 3.20 3.35 1r21A18 HIS 19 HD2 0.05 0.01 -0.01 -0.04 6.97 6.99 1r21A18 HIS 19 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.67 1r21A18 PHE 20 H 0.32 0.58 0.27 -0.55 8.34 8.96 1r21A18 PHE 20 HA 0.09 0.19 0.90 -0.75 4.62 5.05 1r21A18 PHE 20 HB2 0.13 0.02 -0.15 -0.04 3.15 3.11 1r21A18 PHE 20 HB3 0.14 -0.09 0.13 -0.04 3.06 3.20 1r21A18 PHE 20 HD2 0.05 -0.08 -0.02 -0.04 7.28 7.19 1r21A18 PHE 20 HE2 -0.02 -0.08 0.07 -0.04 7.38 7.32 1r21A18 PHE 20 HZ -0.04 -0.10 0.11 -0.04 7.32 7.24 1r21A18 PRO 21 HA -0.03 0.04 0.44 -0.51 4.44 4.38 1r21A18 PRO 21 HB2 -0.21 -0.01 -0.01 -0.04 2.28 2.01 1r21A18 PRO 21 HB3 -0.07 0.06 0.07 -0.04 2.02 2.03 1r21A18 PRO 21 HG2 -0.11 0.03 0.05 -0.04 2.03 1.96 1r21A18 PRO 21 HG3 -0.03 0.04 0.04 -0.04 2.03 2.03 1r21A18 PRO 21 HD2 -0.34 0.13 0.18 -0.04 3.68 3.61 1r21A18 PRO 21 HD3 -0.02 0.14 -0.07 -0.04 3.65 3.65 1r21A18 LEU 22 H 0.00 0.27 0.26 -0.55 8.37 8.36 1r21A18 LEU 22 HA 0.05 0.11 0.94 -0.75 4.35 4.69 1r21A18 LEU 22 HB2 0.16 -0.01 -0.03 -0.04 1.64 1.73 1r21A18 LEU 22 HB3 0.08 0.09 0.14 -0.04 1.64 1.92 1r21A18 LEU 22 HG 0.06 0.03 -0.39 -0.04 1.64 1.30 1r21A18 LEU 22 HD13 0.16 -0.05 -0.04 -0.04 0.93 0.96 1r21A18 LEU 22 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 1r21A18 SER 23 H 0.01 0.04 0.17 -0.55 8.46 8.14 1r21A18 SER 23 HA -0.00 0.21 0.89 -0.75 4.49 4.84 1r21A18 SER 23 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.91 1r21A18 SER 23 HB3 -0.02 -0.00 0.04 -0.04 3.93 3.91 1r21A18 LEU 24 H 0.04 -0.03 0.18 -0.55 8.37 8.01 1r21A18 LEU 24 HA 0.02 0.09 0.61 -0.75 4.35 4.31 1r21A18 LEU 24 HB2 0.06 0.02 0.19 -0.04 1.64 1.88 1r21A18 LEU 24 HB3 0.03 -0.01 0.12 -0.04 1.64 1.74 1r21A18 LEU 24 HG 0.03 0.07 0.09 -0.04 1.64 1.79 1r21A18 LEU 24 HD13 0.01 -0.01 0.07 -0.04 0.93 0.95 1r21A18 LEU 24 HD23 0.01 0.00 -0.06 -0.04 0.89 0.81 1r21A18 SER 25 H 0.01 0.15 0.20 -0.55 8.46 8.27 1r21A18 SER 25 HA 0.01 0.13 0.41 -0.75 4.49 4.29 1r21A18 SER 25 HB2 -0.03 0.09 0.13 -0.04 3.95 4.10 1r21A18 SER 25 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 1r21A18 THR 26 H 0.02 0.00 -0.36 -0.55 8.28 7.39 1r21A18 THR 26 HA 0.03 0.18 1.00 -0.75 4.39 4.85 1r21A18 THR 26 HB 0.03 0.02 -0.12 -0.04 4.32 4.21 1r21A18 THR 26 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 1r21A18 CYS 27 H 0.08 0.74 0.25 -0.55 8.50 9.01 1r21A18 CYS 27 HA 0.02 0.11 0.96 -0.75 4.58 4.91 1r21A18 CYS 27 HB2 0.10 0.23 0.17 -0.04 2.97 3.43 1r21A18 CYS 27 HB3 0.14 -0.11 -0.00 -0.04 2.97 2.95 1r21A18 LEU 28 H -0.07 0.10 0.27 -0.55 8.37 8.14 1r21A18 LEU 28 HA 0.22 0.23 1.11 -0.75 4.35 5.16 1r21A18 LEU 28 HB2 0.03 0.04 -0.08 -0.04 1.64 1.59 1r21A18 LEU 28 HB3 -0.03 -0.13 0.12 -0.04 1.64 1.57 1r21A18 LEU 28 HG 0.01 0.13 -0.20 -0.04 1.64 1.55 1r21A18 LEU 28 HD13 0.04 0.01 0.05 -0.04 0.93 0.98 1r21A18 LEU 28 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.61 1r21A18 PHE 29 H 0.36 0.63 0.40 -0.55 8.34 9.17 1r21A18 PHE 29 HA -0.16 0.39 0.96 -0.75 4.62 5.05 1r21A18 PHE 29 HB2 -0.00 -0.11 0.19 -0.04 3.15 3.19 1r21A18 PHE 29 HB3 -0.15 -0.02 -0.01 -0.04 3.06 2.84 1r21A18 PHE 29 HD2 -0.42 0.04 -0.22 -0.04 7.28 6.64 1r21A18 PHE 29 HE2 -1.08 -0.02 -0.21 -0.04 7.38 6.02 1r21A18 PHE 29 HZ -0.25 0.01 -0.19 -0.04 7.32 6.85 1r21A18 GLY 30 H -0.04 0.42 0.26 -0.55 8.43 8.53 1r21A18 GLY 30 HA2 0.06 0.03 0.35 -0.51 4.01 3.94 1r21A18 GLY 30 HA3 0.04 0.23 0.93 -0.51 4.01 4.70 1r21A18 ARG 31 H 0.02 0.11 -0.11 -0.55 8.46 7.92 1r21A18 ARG 31 HA 0.01 0.33 0.51 -0.75 4.34 4.43 1r21A18 ARG 31 HB2 0.01 -0.11 0.06 -0.04 1.90 1.82 1r21A18 ARG 31 HB3 0.01 -0.01 -0.00 -0.04 1.80 1.75 1r21A18 ARG 31 HG2 0.01 0.00 0.12 -0.04 1.67 1.77 1r21A18 ARG 31 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.61 1r21A18 ARG 31 HD2 0.02 0.03 -0.47 -0.04 3.22 2.76 1r21A18 ARG 31 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1r21A18 GLY 32 H -0.00 -0.08 -0.11 -0.55 8.43 7.69 1r21A18 GLY 32 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 1r21A18 GLY 32 HA3 -0.02 -0.00 0.24 -0.51 4.01 3.73 1r21A18 ILE 33 H -0.01 0.07 0.18 -0.55 8.25 7.95 1r21A18 ILE 33 HA -0.00 0.21 0.47 -0.75 4.18 4.10 1r21A18 ILE 33 HB -0.00 0.03 0.13 -0.04 1.89 2.00 1r21A18 ILE 33 HG12 0.00 -0.02 -0.15 -0.04 1.49 1.27 1r21A18 ILE 33 HG13 0.00 0.09 0.08 -0.04 1.21 1.34 1r21A18 ILE 33 HG23 -0.01 -0.01 0.04 -0.04 0.93 0.91 1r21A18 ILE 33 HD13 0.00 -0.00 0.01 -0.04 0.88 0.85 1r21A18 GLU 34 H -0.01 -0.04 -0.19 -0.55 8.60 7.81 1r21A18 GLU 34 HA -0.01 0.10 0.32 -0.75 4.29 3.95 1r21A18 GLU 34 HB2 -0.02 0.02 0.02 -0.04 2.09 2.08 1r21A18 GLU 34 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1r21A18 GLU 34 HG2 -0.03 -0.15 -0.14 -0.04 2.34 1.98 1r21A18 GLU 34 HG3 -0.03 0.07 -0.45 -0.04 2.34 1.89 1r21A18 CYS 35 H -0.03 0.15 -0.92 -0.55 8.50 7.15 1r21A18 CYS 35 HA -0.06 -0.13 0.26 -0.75 4.58 3.90 1r21A18 CYS 35 HB2 -0.08 0.13 -0.21 -0.04 2.97 2.76 1r21A18 CYS 35 HB3 -0.12 -0.03 -0.43 -0.04 2.97 2.35 1r21A18 ASP 36 H -0.10 -0.04 0.30 -0.55 8.40 8.01 1r21A18 ASP 36 HA 0.06 0.11 0.49 -0.75 4.63 4.54 1r21A18 ASP 36 HB2 -0.11 -0.40 0.38 -0.04 2.71 2.55 1r21A18 ASP 36 HB3 0.08 0.04 0.10 -0.04 2.70 2.88 1r21A18 ILE 37 H -0.49 0.65 0.01 -0.55 8.25 7.87 1r21A18 ILE 37 HA -0.82 0.20 0.85 -0.75 4.18 3.65 1r21A18 ILE 37 HB -2.05 -0.05 0.07 -0.04 1.89 -0.18 1r21A18 ILE 37 HG12 -0.95 -0.13 -0.24 -0.04 1.49 0.12 1r21A18 ILE 37 HG13 -1.55 -0.08 -0.18 -0.04 1.21 -0.63 1r21A18 ILE 37 HG23 -0.97 -0.01 -0.12 -0.04 0.93 -0.20 1r21A18 ILE 37 HD13 -1.17 0.03 -0.12 -0.04 0.88 -0.41 1r21A18 ARG 38 H -0.17 0.30 -0.18 -0.55 8.46 7.86 1r21A18 ARG 38 HA -0.08 0.26 0.47 -0.75 4.34 4.24 1r21A18 ARG 38 HB2 -0.02 0.20 0.06 -0.04 1.90 2.09 1r21A18 ARG 38 HB3 -0.00 -0.08 0.09 -0.04 1.80 1.76 1r21A18 ARG 38 HG2 0.00 -0.14 -0.36 -0.04 1.67 1.13 1r21A18 ARG 38 HG3 -0.01 0.20 -0.03 -0.04 1.67 1.79 1r21A18 ARG 38 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.07 1r21A18 ARG 38 HD3 0.00 0.05 0.00 -0.04 3.22 3.24 1r21A18 ILE 39 H -0.02 0.55 0.08 -0.55 8.25 8.31 1r21A18 ILE 39 HA 0.07 0.18 0.83 -0.75 4.18 4.50 1r21A18 ILE 39 HB 0.03 -0.11 -0.03 -0.04 1.89 1.73 1r21A18 ILE 39 HG12 0.29 0.06 -0.17 -0.04 1.49 1.63 1r21A18 ILE 39 HG13 -0.01 0.21 -0.40 -0.04 1.21 0.97 1r21A18 ILE 39 HG23 0.06 -0.04 -0.22 -0.04 0.93 0.70 1r21A18 ILE 39 HD13 0.12 -0.04 -0.09 -0.04 0.88 0.82 1r21A18 GLN 40 H 0.04 0.22 0.00 -0.55 8.47 8.19 1r21A18 GLN 40 HA 0.02 0.16 0.81 -0.75 4.36 4.60 1r21A18 GLN 40 HB2 0.02 0.00 0.19 -0.04 2.15 2.32 1r21A18 GLN 40 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 1r21A18 GLN 40 HG2 0.03 -0.01 0.10 -0.04 2.40 2.48 1r21A18 GLN 40 HG3 0.02 0.03 0.02 -0.04 2.39 2.41 1r21A18 GLN 40 HE21 0.04 0.03 -0.06 -0.04 6.97 6.94 1r21A18 GLN 40 HE22 0.02 0.08 -0.41 -0.04 7.69 7.34 1r21A18 LEU 41 H 0.02 0.34 -0.15 -0.55 8.37 8.03 1r21A18 LEU 41 HA 0.02 0.21 0.65 -0.75 4.35 4.47 1r21A18 LEU 41 HB2 0.01 -0.05 -0.16 -0.04 1.64 1.41 1r21A18 LEU 41 HB3 0.01 -0.17 -0.03 -0.04 1.64 1.41 1r21A18 LEU 41 HG 0.02 0.34 -0.07 -0.04 1.64 1.89 1r21A18 LEU 41 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1r21A18 LEU 41 HD23 0.01 -0.00 0.04 -0.04 0.89 0.90 1r21A18 PRO 42 HA 0.02 0.07 0.38 -0.51 4.44 4.40 1r21A18 PRO 42 HB2 0.02 0.03 0.01 -0.04 2.28 2.29 1r21A18 PRO 42 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1r21A18 PRO 42 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1r21A18 PRO 42 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1r21A18 PRO 42 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 1r21A18 PRO 42 HD3 0.01 0.17 0.08 -0.04 3.65 3.87 1r21A18 VAL 43 H 0.02 0.04 -0.32 -0.55 8.24 7.43 1r21A18 VAL 43 HA 0.04 0.08 0.38 -0.75 4.13 3.87 1r21A18 VAL 43 HB 0.04 0.03 0.00 -0.04 2.12 2.15 1r21A18 VAL 43 HG13 0.02 -0.00 -0.00 -0.04 0.97 0.95 1r21A18 VAL 43 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 1r21A18 VAL 44 H 0.02 0.20 -0.32 -0.55 8.24 7.59 1r21A18 VAL 44 HA 0.05 0.06 0.58 -0.75 4.13 4.07 1r21A18 VAL 44 HB -0.01 0.11 0.03 -0.04 2.12 2.21 1r21A18 VAL 44 HG13 -0.22 0.03 0.02 -0.04 0.97 0.76 1r21A18 VAL 44 HG23 -0.10 -0.02 -0.03 -0.04 0.95 0.76 1r21A18 SER 45 H 0.50 0.08 0.19 -0.55 8.46 8.69 1r21A18 SER 45 HA 0.08 0.28 0.85 -0.75 4.49 4.95 1r21A18 SER 45 HB2 0.15 0.02 0.05 -0.04 3.95 4.12 1r21A18 SER 45 HB3 0.05 -0.15 -0.03 -0.04 3.93 3.76 1r21A18 LYS 46 H 0.03 0.25 0.20 -0.55 8.42 8.34 1r21A18 LYS 46 HA 0.01 -0.23 0.53 -0.75 4.32 3.88 1r21A18 LYS 46 HB2 -0.02 0.05 0.14 -0.04 1.87 1.99 1r21A18 LYS 46 HB3 -0.02 0.03 0.06 -0.04 1.79 1.81 1r21A18 LYS 46 HG2 0.00 -0.13 0.10 -0.04 1.46 1.39 1r21A18 LYS 46 HG3 0.01 0.07 0.15 -0.04 1.46 1.64 1r21A18 LYS 46 HD2 -0.01 0.05 0.05 -0.04 1.69 1.73 1r21A18 LYS 46 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.64 1r21A18 LYS 46 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1r21A18 LYS 46 HE3 0.00 0.05 0.03 -0.04 2.99 3.03 1r21A18 GLN 47 H -0.02 0.02 -0.24 -0.55 8.47 7.69 1r21A18 GLN 47 HA -0.11 0.30 0.84 -0.75 4.36 4.64 1r21A18 GLN 47 HB2 -0.19 -0.05 0.07 -0.04 2.15 1.94 1r21A18 GLN 47 HB3 -0.66 0.04 0.14 -0.04 2.02 1.51 1r21A18 GLN 47 HG2 -0.32 0.03 -0.04 -0.04 2.40 2.02 1r21A18 GLN 47 HG3 -0.30 0.08 -0.06 -0.04 2.39 2.07 1r21A18 GLN 47 HE21 -0.10 0.08 -0.21 -0.04 6.97 6.71 1r21A18 GLN 47 HE22 -0.06 -0.08 -0.17 -0.04 7.69 7.33 1r21A18 HIS 48 H 0.17 0.60 -0.32 -0.55 8.41 8.32 1r21A18 HIS 48 HA 0.10 -0.02 0.48 -0.75 4.63 4.43 1r21A18 HIS 48 HB2 0.06 0.13 0.19 -0.04 3.26 3.60 1r21A18 HIS 48 HB3 0.09 -0.00 0.02 -0.04 3.20 3.26 1r21A18 HIS 48 HD2 -0.03 -0.03 -0.19 -0.04 6.97 6.67 1r21A18 HIS 48 HE1 0.03 0.05 0.05 -0.04 7.75 7.83 1r21A18 CYS 49 H 0.31 0.33 0.09 -0.55 8.50 8.69 1r21A18 CYS 49 HA 0.18 0.13 0.65 -0.75 4.58 4.79 1r21A18 CYS 49 HB2 0.07 -0.02 -0.35 -0.04 2.97 2.63 1r21A18 CYS 49 HB3 -0.41 0.01 -0.16 -0.04 2.97 2.36 1r21A18 LYS 50 H 0.03 0.18 -0.03 -0.55 8.42 8.04 1r21A18 LYS 50 HA 0.35 0.22 1.05 -0.75 4.32 5.18 1r21A18 LYS 50 HB2 0.49 -0.03 -0.04 -0.04 1.87 2.24 1r21A18 LYS 50 HB3 0.40 0.13 0.13 -0.04 1.79 2.41 1r21A18 LYS 50 HG2 0.19 -0.07 -0.46 -0.04 1.46 1.08 1r21A18 LYS 50 HG3 0.18 0.20 -0.17 -0.04 1.46 1.62 1r21A18 LYS 50 HD2 0.21 -0.02 -0.12 -0.04 1.69 1.72 1r21A18 LYS 50 HD3 0.23 0.00 -0.09 -0.04 1.68 1.78 1r21A18 LYS 50 HE2 -0.01 -0.00 -0.14 -0.04 2.99 2.80 1r21A18 LYS 50 HE3 0.05 -0.05 -0.16 -0.04 2.99 2.79 1r21A18 ILE 51 H 0.27 0.66 0.23 -0.55 8.25 8.86 1r21A18 ILE 51 HA 0.05 0.25 0.95 -0.75 4.18 4.67 1r21A18 ILE 51 HB 0.20 -0.03 0.09 -0.04 1.89 2.11 1r21A18 ILE 51 HG12 -0.05 0.01 -0.22 -0.04 1.49 1.19 1r21A18 ILE 51 HG13 -0.04 -0.10 -0.29 -0.04 1.21 0.74 1r21A18 ILE 51 HG23 -0.05 0.00 -0.27 -0.04 0.93 0.57 1r21A18 ILE 51 HD13 0.16 0.01 -0.19 -0.04 0.88 0.82 1r21A18 GLU 52 H 0.14 1.21 0.42 -0.55 8.60 9.83 1r21A18 GLU 52 HA 0.06 0.11 1.01 -0.75 4.29 4.71 1r21A18 GLU 52 HB2 0.11 -0.03 -0.01 -0.04 2.09 2.12 1r21A18 GLU 52 HB3 0.26 -0.03 0.12 -0.04 1.99 2.30 1r21A18 GLU 52 HG2 -0.02 0.10 -0.27 -0.04 2.34 2.11 1r21A18 GLU 52 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 1r21A18 ILE 53 H 0.01 0.60 0.35 -0.55 8.25 8.67 1r21A18 ILE 53 HA 0.02 0.07 0.84 -0.75 4.18 4.36 1r21A18 ILE 53 HB 0.01 0.02 0.08 -0.04 1.89 1.96 1r21A18 ILE 53 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.36 1r21A18 ILE 53 HG13 0.03 0.12 -0.05 -0.04 1.21 1.27 1r21A18 ILE 53 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.85 1r21A18 ILE 53 HD13 -0.11 -0.04 -0.22 -0.04 0.88 0.47 1r21A18 HIS 54 H 0.14 1.02 0.44 -0.55 8.41 9.46 1r21A18 HIS 54 HA 0.02 0.21 0.85 -0.75 4.63 4.95 1r21A18 HIS 54 HB2 0.02 0.09 0.09 -0.04 3.26 3.42 1r21A18 HIS 54 HB3 0.02 -0.16 0.15 -0.04 3.20 3.17 1r21A18 HIS 54 HD2 0.03 0.11 -0.30 -0.04 6.97 6.77 1r21A18 HIS 54 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 1r21A18 GLU 55 H 0.15 0.14 0.14 -0.55 8.60 8.48 1r21A18 GLU 55 HA 0.04 0.08 0.36 -0.75 4.29 4.02 1r21A18 GLU 55 HB2 0.07 0.01 0.16 -0.04 2.09 2.29 1r21A18 GLU 55 HB3 0.07 -0.07 0.09 -0.04 1.99 2.05 1r21A18 GLU 55 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.33 1r21A18 GLU 55 HG3 0.04 0.05 -0.10 -0.04 2.34 2.29 1r21A18 GLN 56 H 0.10 -0.04 -0.27 -0.55 8.47 7.71 1r21A18 GLN 56 HA 0.08 0.22 0.66 -0.75 4.36 4.57 1r21A18 GLN 56 HB2 0.06 -0.06 -0.03 -0.04 2.15 2.07 1r21A18 GLN 56 HB3 0.06 -0.00 0.18 -0.04 2.02 2.22 1r21A18 GLN 56 HG2 0.05 0.06 0.07 -0.04 2.40 2.54 1r21A18 GLN 56 HG3 0.05 -0.00 -0.58 -0.04 2.39 1.81 1r21A18 GLN 56 HE21 0.03 0.04 -0.02 -0.04 6.97 6.98 1r21A18 GLN 56 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 1r21A18 GLU 57 H 0.12 0.13 -0.11 -0.55 8.60 8.20 1r21A18 GLU 57 HA 0.16 0.19 0.84 -0.75 4.29 4.73 1r21A18 GLU 57 HB2 0.06 0.03 -0.15 -0.04 2.09 1.99 1r21A18 GLU 57 HB3 0.04 -0.09 -0.04 -0.04 1.99 1.87 1r21A18 GLU 57 HG2 0.04 0.19 -0.09 -0.04 2.34 2.43 1r21A18 GLU 57 HG3 0.11 -0.01 0.22 -0.04 2.34 2.62 1r21A18 ALA 58 H 0.10 0.27 0.19 -0.55 8.40 8.41 1r21A18 ALA 58 HA -0.10 0.20 0.93 -0.75 4.34 4.61 1r21A18 ALA 58 HB3 -0.84 -0.00 -0.11 -0.04 1.41 0.42 1r21A18 ILE 59 H 0.03 0.84 0.30 -0.55 8.25 8.87 1r21A18 ILE 59 HA -0.04 -0.00 1.12 -0.75 4.18 4.50 1r21A18 ILE 59 HB 0.18 0.03 0.14 -0.04 1.89 2.21 1r21A18 ILE 59 HG12 0.06 -0.02 -0.44 -0.04 1.49 1.05 1r21A18 ILE 59 HG13 -0.16 -0.02 -0.11 -0.04 1.21 0.87 1r21A18 ILE 59 HG23 -0.15 0.02 -0.07 -0.04 0.93 0.69 1r21A18 ILE 59 HD13 -0.08 0.07 -0.03 -0.04 0.88 0.79 1r21A18 LEU 60 H -0.12 0.33 0.27 -0.55 8.37 8.30 1r21A18 LEU 60 HA -0.07 0.15 0.74 -0.75 4.35 4.41 1r21A18 LEU 60 HB2 -0.09 -0.01 -0.00 -0.04 1.64 1.49 1r21A18 LEU 60 HB3 -0.14 0.05 0.12 -0.04 1.64 1.63 1r21A18 LEU 60 HG -0.18 -0.09 -0.18 -0.04 1.64 1.15 1r21A18 LEU 60 HD13 -0.19 -0.03 -0.18 -0.04 0.93 0.50 1r21A18 LEU 60 HD23 -0.12 0.01 -0.13 -0.04 0.89 0.61 1r21A18 HIS 61 H -0.07 0.46 0.28 -0.55 8.41 8.53 1r21A18 HIS 61 HA -0.25 0.13 0.90 -0.75 4.63 4.65 1r21A18 HIS 61 HB2 -0.08 0.10 0.12 -0.04 3.26 3.37 1r21A18 HIS 61 HB3 -0.40 -0.02 0.10 -0.04 3.20 2.84 1r21A18 HIS 61 HD2 0.00 0.02 -0.24 -0.04 6.97 6.71 1r21A18 HIS 61 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 1r21A18 ASN 62 H -0.29 0.14 -0.08 -0.55 8.53 7.75 1r21A18 ASN 62 HA -0.25 -0.02 0.68 -0.75 4.76 4.42 1r21A18 ASN 62 HB2 -0.15 -0.07 0.04 -0.04 2.88 2.65 1r21A18 ASN 62 HB3 -0.18 0.03 -0.12 -0.04 2.79 2.49 1r21A18 ASN 62 HD21 -0.10 0.59 -0.10 -0.04 7.03 7.39 1r21A18 ASN 62 HD22 -0.11 -0.07 -0.47 -0.04 7.74 7.05 1r21A18 PHE 63 H 0.03 0.27 0.29 -0.55 8.34 8.37 1r21A18 PHE 63 HA -0.02 0.16 0.78 -0.75 4.62 4.78 1r21A18 PHE 63 HB2 -0.04 0.22 0.11 -0.04 3.15 3.39 1r21A18 PHE 63 HB3 -0.02 -0.08 0.04 -0.04 3.06 2.96 1r21A18 PHE 63 HD2 -0.00 0.01 -0.23 -0.04 7.28 7.02 1r21A18 PHE 63 HE2 0.02 -0.11 -0.25 -0.04 7.38 7.00 1r21A18 PHE 63 HZ 0.02 -0.07 -0.07 -0.04 7.32 7.16 1r21A18 SER 64 H -0.01 0.20 0.28 -0.55 8.46 8.38 1r21A18 SER 64 HA -0.05 -0.08 0.42 -0.75 4.49 4.03 1r21A18 SER 64 HB2 -0.49 -0.07 0.26 -0.04 3.95 3.62 1r21A18 SER 64 HB3 -0.37 0.04 0.08 -0.04 3.93 3.63 1r21A18 SER 65 H -0.03 -0.06 0.17 -0.55 8.46 8.00 1r21A18 SER 65 HA -0.03 0.31 0.84 -0.75 4.49 4.86 1r21A18 SER 65 HB2 -0.01 0.11 0.04 -0.04 3.95 4.05 1r21A18 SER 65 HB3 -0.01 -0.14 0.17 -0.04 3.93 3.91 1r21A18 THR 66 H -0.01 -0.00 0.16 -0.55 8.28 7.88 1r21A18 THR 66 HA 0.00 0.13 0.48 -0.75 4.39 4.24 1r21A18 THR 66 HB 0.01 0.05 0.07 -0.04 4.32 4.41 1r21A18 THR 66 HG23 0.00 -0.00 0.08 -0.04 1.22 1.26 1r21A18 ASN 67 H -0.02 -0.11 -0.27 -0.55 8.53 7.59 1r21A18 ASN 67 HA 0.05 0.28 0.80 -0.75 4.76 5.14 1r21A18 ASN 67 HB2 0.11 -0.12 0.20 -0.04 2.88 3.03 1r21A18 ASN 67 HB3 0.21 0.01 0.05 -0.04 2.79 3.03 1r21A18 ASN 67 HD21 0.14 0.25 0.12 -0.04 7.03 7.50 1r21A18 ASN 67 HD22 0.06 -0.03 0.02 -0.04 7.74 7.76 1r21A18 PRO 68 HA -0.10 0.05 0.40 -0.51 4.44 4.29 1r21A18 PRO 68 HB2 -0.03 0.07 0.09 -0.04 2.28 2.37 1r21A18 PRO 68 HB3 -0.04 0.16 0.09 -0.04 2.02 2.19 1r21A18 PRO 68 HG2 0.01 -0.06 -0.00 -0.04 2.03 1.94 1r21A18 PRO 68 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.00 1r21A18 PRO 68 HD2 0.02 0.08 0.03 -0.04 3.68 3.77 1r21A18 PRO 68 HD3 -0.01 0.35 -0.52 -0.04 3.65 3.43 1r21A18 THR 69 H -0.05 0.07 0.19 -0.55 8.28 7.94 1r21A18 THR 69 HA 0.13 0.09 0.51 -0.75 4.39 4.36 1r21A18 THR 69 HB -0.06 -0.04 0.07 -0.04 4.32 4.24 1r21A18 THR 69 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.99 1r21A18 GLN 70 H 0.02 0.79 0.42 -0.55 8.47 9.15 1r21A18 GLN 70 HA -0.01 0.27 1.05 -0.75 4.36 4.92 1r21A18 GLN 70 HB2 0.02 0.07 0.11 -0.04 2.15 2.31 1r21A18 GLN 70 HB3 0.01 -0.13 -0.10 -0.04 2.02 1.76 1r21A18 GLN 70 HG2 0.01 -0.06 -0.22 -0.04 2.40 2.09 1r21A18 GLN 70 HG3 0.03 0.12 -0.48 -0.04 2.39 2.01 1r21A18 GLN 70 HE21 0.01 -0.05 -0.19 -0.04 6.97 6.70 1r21A18 GLN 70 HE22 0.01 -0.02 -0.12 -0.04 7.69 7.53 1r21A18 VAL 71 H -0.01 0.87 0.32 -0.55 8.24 8.87 1r21A18 VAL 71 HA 0.00 0.31 1.20 -0.75 4.13 4.88 1r21A18 VAL 71 HB -0.02 0.06 0.06 -0.04 2.12 2.18 1r21A18 VAL 71 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1r21A18 VAL 71 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 1r21A18 ASN 72 H 0.01 0.63 0.34 -0.55 8.53 8.96 1r21A18 ASN 72 HA -0.00 0.02 0.37 -0.75 4.76 4.39 1r21A18 ASN 72 HB2 -0.01 0.09 -0.24 -0.04 2.88 2.69 1r21A18 ASN 72 HB3 -0.01 0.03 0.22 -0.04 2.79 3.00 1r21A18 ASN 72 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.98 1r21A18 ASN 72 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1r21A18 GLY 73 H 0.00 -0.01 -0.74 -0.55 8.43 7.13 1r21A18 GLY 73 HA2 0.00 -0.01 0.15 -0.51 4.01 3.65 1r21A18 GLY 73 HA3 -0.00 0.11 0.54 -0.51 4.01 4.14 1r21A18 SER 74 H -0.00 0.49 -0.05 -0.55 8.46 8.35 1r21A18 SER 74 HA -0.01 0.14 0.95 -0.75 4.49 4.82 1r21A18 SER 74 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.85 1r21A18 SER 74 HB3 -0.01 0.08 0.11 -0.04 3.93 4.07 1r21A18 VAL 75 H -0.01 0.11 0.14 -0.55 8.24 7.94 1r21A18 VAL 75 HA -0.01 0.15 0.53 -0.75 4.13 4.05 1r21A18 VAL 75 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 1r21A18 VAL 75 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1r21A18 VAL 75 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 1r21A18 ILE 76 H -0.02 0.38 0.17 -0.55 8.25 8.24 1r21A18 ILE 76 HA -0.04 0.10 0.92 -0.75 4.18 4.41 1r21A18 ILE 76 HB -0.05 0.13 0.17 -0.04 1.89 2.09 1r21A18 ILE 76 HG12 -0.05 0.00 -0.14 -0.04 1.49 1.26 1r21A18 ILE 76 HG13 -0.03 0.05 -0.23 -0.04 1.21 0.95 1r21A18 ILE 76 HG23 -0.09 -0.02 -0.09 -0.04 0.93 0.68 1r21A18 ILE 76 HD13 -0.06 -0.08 -0.40 -0.04 0.88 0.30 1r21A18 ASP 77 H -0.04 0.18 0.12 -0.55 8.40 8.11 1r21A18 ASP 77 HA -0.04 0.21 0.72 -0.75 4.63 4.77 1r21A18 ASP 77 HB2 -0.03 -0.01 0.03 -0.04 2.71 2.66 1r21A18 ASP 77 HB3 -0.03 0.00 0.10 -0.04 2.70 2.74 1r21A18 GLU 78 H -0.07 0.09 -0.02 -0.55 8.60 8.06 1r21A18 GLU 78 HA -0.09 0.20 0.42 -0.75 4.29 4.07 1r21A18 GLU 78 HB2 -0.05 0.01 0.16 -0.04 2.09 2.16 1r21A18 GLU 78 HB3 -0.05 -0.00 -0.42 -0.04 1.99 1.48 1r21A18 GLU 78 HG2 -0.06 -0.14 -0.20 -0.04 2.34 1.90 1r21A18 GLU 78 HG3 -0.08 0.23 -0.19 -0.04 2.34 2.26 1r21A18 PRO 79 HA -0.27 -0.15 0.40 -0.51 4.44 3.91 1r21A18 PRO 79 HB2 -0.21 -0.02 0.07 -0.04 2.28 2.08 1r21A18 PRO 79 HB3 -0.63 0.16 0.24 -0.04 2.02 1.74 1r21A18 PRO 79 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1r21A18 PRO 79 HG3 -0.14 0.03 0.10 -0.04 2.03 1.97 1r21A18 PRO 79 HD2 -0.08 0.08 0.21 -0.04 3.68 3.85 1r21A18 PRO 79 HD3 -0.11 0.26 0.23 -0.04 3.65 3.98 1r21A18 VAL 80 H -0.22 0.20 0.24 -0.55 8.24 7.91 1r21A18 VAL 80 HA -0.11 0.16 0.83 -0.75 4.13 4.26 1r21A18 VAL 80 HB -0.07 0.00 0.09 -0.04 2.12 2.11 1r21A18 VAL 80 HG13 -0.07 0.08 -0.12 -0.04 0.97 0.82 1r21A18 VAL 80 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.77 1r21A18 ARG 81 H -0.07 0.14 0.16 -0.55 8.46 8.13 1r21A18 ARG 81 HA -0.07 0.04 0.56 -0.75 4.34 4.11 1r21A18 ARG 81 HB2 -0.05 0.01 0.12 -0.04 1.90 1.94 1r21A18 ARG 81 HB3 -0.03 -0.01 0.13 -0.04 1.80 1.85 1r21A18 ARG 81 HG2 -0.01 0.02 -0.32 -0.04 1.67 1.33 1r21A18 ARG 81 HG3 -0.04 0.01 0.02 -0.04 1.67 1.62 1r21A18 ARG 81 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1r21A18 ARG 81 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 1r21A18 LEU 82 H -0.03 0.27 0.40 -0.55 8.37 8.46 1r21A18 LEU 82 HA 0.03 0.10 0.98 -0.75 4.35 4.71 1r21A18 LEU 82 HB2 -0.01 -0.04 -0.06 -0.04 1.64 1.48 1r21A18 LEU 82 HB3 -0.02 0.05 -0.09 -0.04 1.64 1.54 1r21A18 LEU 82 HG 0.22 0.04 -0.32 -0.04 1.64 1.54 1r21A18 LEU 82 HD13 0.14 -0.02 -0.03 -0.04 0.93 0.98 1r21A18 LEU 82 HD23 -0.02 -0.04 -0.25 -0.04 0.89 0.54 1r21A18 LYS 83 H 0.08 0.12 0.13 -0.55 8.42 8.20 1r21A18 LYS 83 HA 0.18 0.17 0.89 -0.75 4.32 4.81 1r21A18 LYS 83 HB2 0.06 -0.04 0.19 -0.04 1.87 2.04 1r21A18 LYS 83 HB3 0.05 0.01 0.00 -0.04 1.79 1.80 1r21A18 LYS 83 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 1r21A18 LYS 83 HG3 0.00 0.12 -0.30 -0.04 1.46 1.24 1r21A18 LYS 83 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 1r21A18 LYS 83 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 1r21A18 LYS 83 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.87 1r21A18 LYS 83 HE3 -0.04 0.06 -0.07 -0.04 2.99 2.90 1r21A18 HIS 84 H 0.13 0.13 0.21 -0.55 8.41 8.33 1r21A18 HIS 84 HA -0.49 0.17 0.66 -0.75 4.63 4.21 1r21A18 HIS 84 HB2 -0.19 0.05 0.18 -0.04 3.26 3.26 1r21A18 HIS 84 HB3 -0.08 0.01 0.20 -0.04 3.20 3.29 1r21A18 HIS 84 HD2 -0.08 0.02 -0.04 -0.04 6.97 6.83 1r21A18 HIS 84 HE1 -0.15 0.03 0.02 -0.04 7.75 7.61 1r21A18 GLY 85 H -0.38 0.42 0.37 -0.55 8.43 8.29 1r21A18 GLY 85 HA2 -0.44 -0.01 0.36 -0.51 4.01 3.41 1r21A18 GLY 85 HA3 -0.48 0.13 0.66 -0.51 4.01 3.81 1r21A18 ASP 86 H -0.09 0.19 -0.30 -0.55 8.40 7.65 1r21A18 ASP 86 HA -0.03 0.09 0.57 -0.75 4.63 4.50 1r21A18 ASP 86 HB2 0.02 -0.01 -0.00 -0.04 2.71 2.67 1r21A18 ASP 86 HB3 0.09 0.06 0.05 -0.04 2.70 2.86 1r21A18 VAL 87 H 0.01 0.11 0.25 -0.55 8.24 8.07 1r21A18 VAL 87 HA 0.07 0.22 1.10 -0.75 4.13 4.76 1r21A18 VAL 87 HB 0.01 0.05 -0.04 -0.04 2.12 2.11 1r21A18 VAL 87 HG13 0.01 -0.03 0.09 -0.04 0.97 1.00 1r21A18 VAL 87 HG23 0.04 0.04 -0.11 -0.04 0.95 0.87 1r21A18 ILE 88 H 0.11 1.01 0.46 -0.55 8.25 9.28 1r21A18 ILE 88 HA 0.02 0.26 1.14 -0.75 4.18 4.85 1r21A18 ILE 88 HB 0.09 -0.02 0.12 -0.04 1.89 2.03 1r21A18 ILE 88 HG12 -0.02 0.03 -0.14 -0.04 1.49 1.32 1r21A18 ILE 88 HG13 0.07 -0.05 -0.25 -0.04 1.21 0.94 1r21A18 ILE 88 HG23 -0.12 0.01 -0.12 -0.04 0.93 0.66 1r21A18 ILE 88 HD13 -0.06 -0.01 -0.18 -0.04 0.88 0.59 1r21A18 THR 89 H 0.02 1.31 0.49 -0.55 8.28 9.56 1r21A18 THR 89 HA 0.09 0.18 1.16 -0.75 4.39 5.07 1r21A18 THR 89 HB 0.03 -0.10 0.01 -0.04 4.32 4.21 1r21A18 THR 89 HG23 0.03 0.02 -0.20 -0.04 1.22 1.03 1r21A18 ILE 90 H 0.09 0.76 0.26 -0.55 8.25 8.81 1r21A18 ILE 90 HA 0.06 0.18 0.77 -0.75 4.18 4.43 1r21A18 ILE 90 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 1r21A18 ILE 90 HG12 -0.04 0.01 -0.12 -0.04 1.49 1.30 1r21A18 ILE 90 HG13 0.01 -0.02 -0.27 -0.04 1.21 0.90 1r21A18 ILE 90 HG23 -0.58 0.05 0.07 -0.04 0.93 0.43 1r21A18 ILE 90 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 1r21A18 ILE 91 H -0.12 0.06 0.07 -0.55 8.25 7.72 1r21A18 ILE 91 HA 0.04 0.18 0.37 -0.75 4.18 4.02 1r21A18 ILE 91 HB -0.02 -0.14 0.03 -0.04 1.89 1.72 1r21A18 ILE 91 HG12 0.09 0.09 -0.03 -0.04 1.49 1.59 1r21A18 ILE 91 HG13 0.10 -0.05 -0.03 -0.04 1.21 1.19 1r21A18 ILE 91 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 1r21A18 ILE 91 HD13 0.11 -0.04 -0.20 -0.04 0.88 0.70 1r21A18 ASP 92 H 0.00 -0.11 -0.07 -0.55 8.40 7.68 1r21A18 ASP 92 HA 0.01 0.27 0.74 -0.75 4.63 4.90 1r21A18 ASP 92 HB2 0.01 -0.09 -0.06 -0.04 2.71 2.54 1r21A18 ASP 92 HB3 0.01 0.05 0.11 -0.04 2.70 2.82 1r21A18 ARG 93 H 0.05 -0.14 -0.03 -0.55 8.46 7.78 1r21A18 ARG 93 HA -0.01 0.37 0.92 -0.75 4.34 4.87 1r21A18 ARG 93 HB2 0.22 -0.15 -0.03 -0.04 1.90 1.91 1r21A18 ARG 93 HB3 0.01 0.12 0.01 -0.04 1.80 1.90 1r21A18 ARG 93 HG2 0.00 0.21 -0.06 -0.04 1.67 1.79 1r21A18 ARG 93 HG3 0.04 -0.17 -0.41 -0.04 1.67 1.09 1r21A18 ARG 93 HD2 0.14 -0.11 -0.11 -0.04 3.22 3.10 1r21A18 ARG 93 HD3 0.08 0.09 -0.06 -0.04 3.22 3.30 1r21A18 SER 94 H -0.14 0.37 0.19 -0.55 8.46 8.34 1r21A18 SER 94 HA 0.13 0.22 1.17 -0.75 4.49 5.26 1r21A18 SER 94 HB2 0.01 0.02 -0.12 -0.04 3.95 3.82 1r21A18 SER 94 HB3 -0.05 -0.01 0.07 -0.04 3.93 3.89 1r21A18 PHE 95 H 0.27 1.05 0.45 -0.55 8.34 9.56 1r21A18 PHE 95 HA 0.11 0.22 1.06 -0.75 4.62 5.26 1r21A18 PHE 95 HB2 0.12 -0.06 0.01 -0.04 3.15 3.17 1r21A18 PHE 95 HB3 0.22 0.03 -0.08 -0.04 3.06 3.18 1r21A18 PHE 95 HD2 0.11 -0.01 -0.29 -0.04 7.28 7.05 1r21A18 PHE 95 HE2 0.01 -0.02 -0.20 -0.04 7.38 7.13 1r21A18 PHE 95 HZ 0.03 0.03 -0.18 -0.04 7.32 7.16 1r21A18 ARG 96 H 0.21 0.84 0.40 -0.55 8.46 9.36 1r21A18 ARG 96 HA 0.14 0.18 1.13 -0.75 4.34 5.03 1r21A18 ARG 96 HB2 0.09 -0.02 0.16 -0.04 1.90 2.09 1r21A18 ARG 96 HB3 0.06 0.03 -0.02 -0.04 1.80 1.83 1r21A18 ARG 96 HG2 0.05 0.02 -0.11 -0.04 1.67 1.59 1r21A18 ARG 96 HG3 0.05 -0.06 -0.35 -0.04 1.67 1.27 1r21A18 ARG 96 HD2 0.02 -0.03 -0.14 -0.04 3.22 3.02 1r21A18 ARG 96 HD3 0.03 -0.01 -0.15 -0.04 3.22 3.05 1r21A18 TYR 97 H 0.19 0.48 0.20 -0.55 8.29 8.61 1r21A18 TYR 97 HA 0.14 0.21 1.00 -0.75 4.56 5.15 1r21A18 TYR 97 HB2 0.13 0.00 -0.09 -0.04 3.06 3.06 1r21A18 TYR 97 HB3 0.10 0.04 0.10 -0.04 2.98 3.17 1r21A18 TYR 97 HD2 0.10 0.12 -0.16 -0.04 7.15 7.17 1r21A18 TYR 97 HE2 0.08 0.01 -0.32 -0.04 6.85 6.58 1r21A18 GLU 98 H 0.15 0.64 0.27 -0.55 8.60 9.11 1r21A18 GLU 98 HA 0.09 0.01 1.04 -0.75 4.29 4.68 1r21A18 GLU 98 HB2 0.02 0.09 0.11 -0.04 2.09 2.26 1r21A18 GLU 98 HB3 0.05 -0.01 -0.05 -0.04 1.99 1.95 1r21A18 GLU 98 HG2 0.09 -0.00 -0.08 -0.04 2.34 2.31 1r21A18 GLU 98 HG3 0.04 -0.08 -0.38 -0.04 2.34 1.88 1r21A18 ASN 99 H -0.93 0.13 0.06 -0.55 8.53 7.25 1r21A18 ASN 99 HA -0.11 0.22 0.95 -0.75 4.76 5.07 1r21A18 ASN 99 HB2 0.09 0.01 -0.10 -0.04 2.88 2.84 1r21A18 ASN 99 HB3 -0.28 -0.05 0.17 -0.04 2.79 2.59 1r21A18 ASN 99 HD21 0.12 0.05 0.00 -0.04 7.03 7.16 1r21A18 ASN 99 HD22 0.05 0.01 -0.00 -0.04 7.74 7.75 1r21A18 GLU 100 H -0.15 0.30 -0.09 -0.55 8.60 8.12 1r21A18 GLU 100 HA -0.23 0.21 0.68 -0.75 4.29 4.20 1r21A18 GLU 100 HB2 -0.10 0.09 0.04 -0.04 2.09 2.08 1r21A18 GLU 100 HB3 -0.15 0.02 0.04 -0.04 1.99 1.86 1r21A18 GLU 100 HG2 -0.22 -0.14 -0.28 -0.04 2.34 1.66 1r21A18 GLU 100 HG3 -0.08 0.03 -0.07 -0.04 2.34 2.19