============================================================================= 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 -9.170 18.684 2.811 -99.200 -91.000 TRP6 2 1.020 -10.035 19.012 0.599 -99.200 -91.000 HIS 19 0.900 -10.045 1.318 -8.881 -99.200 -91.000 PHE 20 1.000 -9.489 -0.730 1.426 -99.200 -91.000 PHE 29 1.000 -2.624 -4.608 2.460 -99.200 -91.000 HIS 48 0.900 0.639 -12.314 4.270 -99.200 -91.000 HIS 54 0.900 3.746 7.832 9.419 -99.200 -91.000 HIS 61 0.900 5.053 -0.665 9.837 -99.200 -91.000 PHE 63 1.000 1.851 -6.554 10.793 -99.200 -91.000 HIS 84 0.900 2.414 7.632 -7.302 -99.200 -91.000 PHE 95 1.000 -4.007 -5.851 -2.256 -99.200 -91.000 TYR 97 0.840 1.808 4.746 -1.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r21A8 MET 1 H -0.36 0.00 0.05 -0.55 8.47 7.61 1r21A8 MET 1 HA -1.11 -0.13 0.19 -0.75 4.52 2.72 1r21A8 MET 1 HB2 -0.87 0.01 0.13 -0.04 2.15 1.38 1r21A8 MET 1 HB3 -2.81 -0.02 0.06 -0.04 2.03 -0.78 1r21A8 MET 1 HG2 -0.60 -0.03 0.04 -0.04 2.63 1.99 1r21A8 MET 1 HG3 -0.43 -0.01 0.04 -0.04 2.56 2.12 1r21A8 MET 1 HE3 -0.14 -0.01 0.01 -0.04 2.10 1.93 1r21A8 TRP 2 H -0.38 -0.03 0.05 -0.55 7.97 7.06 1r21A8 TRP 2 HA 0.01 -0.02 0.39 -0.75 4.62 4.25 1r21A8 TRP 2 HB2 0.01 0.15 0.00 -0.04 3.23 3.35 1r21A8 TRP 2 HB3 0.01 -0.03 0.08 -0.04 3.23 3.24 1r21A8 TRP 2 HD1 0.00 0.01 -0.03 -0.04 7.22 7.17 1r21A8 TRP 2 HE1 0.00 -0.01 -0.05 -0.04 10.20 10.10 1r21A8 TRP 2 HE3 0.00 0.08 -0.01 -0.04 7.59 7.62 1r21A8 TRP 2 HZ2 0.00 -0.03 -0.03 -0.04 7.44 7.34 1r21A8 TRP 2 HZ3 0.00 -0.03 -0.00 -0.04 7.13 7.05 1r21A8 TRP 2 HH2 0.00 -0.03 -0.01 -0.04 7.19 7.11 1r21A8 PRO 3 HA 0.08 0.06 0.42 -0.51 4.44 4.49 1r21A8 PRO 3 HB2 0.09 -0.02 -0.07 -0.04 2.28 2.24 1r21A8 PRO 3 HB3 0.08 0.16 0.11 -0.04 2.02 2.33 1r21A8 PRO 3 HG2 0.11 0.03 0.06 -0.04 2.03 2.18 1r21A8 PRO 3 HG3 0.09 0.04 0.04 -0.04 2.03 2.16 1r21A8 PRO 3 HD2 0.23 0.07 0.22 -0.04 3.68 4.16 1r21A8 PRO 3 HD3 0.14 0.08 0.17 -0.04 3.65 4.00 1r21A8 THR 4 H 0.08 0.18 0.07 -0.55 8.28 8.05 1r21A8 THR 4 HA 0.10 0.18 0.90 -0.75 4.39 4.82 1r21A8 THR 4 HB 0.05 0.00 0.21 -0.04 4.32 4.53 1r21A8 THR 4 HG23 0.07 -0.02 -0.05 -0.04 1.22 1.18 1r21A8 ARG 5 H 0.08 0.27 0.07 -0.55 8.46 8.33 1r21A8 ARG 5 HA 0.11 0.18 1.07 -0.75 4.34 4.96 1r21A8 ARG 5 HB2 0.11 -0.00 -0.02 -0.04 1.90 1.96 1r21A8 ARG 5 HB3 0.21 0.01 -0.04 -0.04 1.80 1.93 1r21A8 ARG 5 HG2 0.20 0.03 -0.05 -0.04 1.67 1.82 1r21A8 ARG 5 HG3 0.12 -0.09 -0.46 -0.04 1.67 1.19 1r21A8 ARG 5 HD2 0.19 -0.04 -0.19 -0.04 3.22 3.13 1r21A8 ARG 5 HD3 0.17 0.00 -0.25 -0.04 3.22 3.11 1r21A8 ARG 6 H 0.15 0.54 0.29 -0.55 8.46 8.89 1r21A8 ARG 6 HA 0.11 0.13 0.84 -0.75 4.34 4.65 1r21A8 ARG 6 HB2 0.05 0.04 -0.19 -0.04 1.90 1.76 1r21A8 ARG 6 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 1r21A8 ARG 6 HG2 0.03 0.02 -0.36 -0.04 1.67 1.32 1r21A8 ARG 6 HG3 0.07 0.00 -0.09 -0.04 1.67 1.61 1r21A8 ARG 6 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.09 1r21A8 ARG 6 HD3 0.03 0.02 -0.08 -0.04 3.22 3.14 1r21A8 LEU 7 H 0.19 0.39 0.14 -0.55 8.37 8.55 1r21A8 LEU 7 HA 0.24 0.31 1.06 -0.75 4.35 5.21 1r21A8 LEU 7 HB2 0.39 0.17 0.17 -0.04 1.64 2.33 1r21A8 LEU 7 HB3 0.35 -0.01 -0.03 -0.04 1.64 1.90 1r21A8 LEU 7 HG 0.26 -0.08 -0.20 -0.04 1.64 1.58 1r21A8 LEU 7 HD13 0.30 0.01 -0.09 -0.04 0.93 1.11 1r21A8 LEU 7 HD23 0.32 0.05 -0.13 -0.04 0.89 1.09 1r21A8 VAL 8 H 0.14 0.57 0.37 -0.55 8.24 8.76 1r21A8 VAL 8 HA 0.11 0.20 1.04 -0.75 4.13 4.72 1r21A8 VAL 8 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 1r21A8 VAL 8 HG13 0.03 0.02 -0.19 -0.04 0.97 0.79 1r21A8 VAL 8 HG23 -0.19 0.01 -0.20 -0.04 0.95 0.52 1r21A8 THR 9 H -0.04 0.52 0.15 -0.55 8.28 8.36 1r21A8 THR 9 HA -0.54 0.23 1.15 -0.75 4.39 4.48 1r21A8 THR 9 HB -0.33 0.05 0.12 -0.04 4.32 4.12 1r21A8 THR 9 HG23 -0.79 0.03 -0.19 -0.04 1.22 0.23 1r21A8 ILE 10 H -0.16 0.37 0.15 -0.55 8.25 8.06 1r21A8 ILE 10 HA -0.04 0.04 0.56 -0.75 4.18 3.99 1r21A8 ILE 10 HB -0.02 0.06 -0.01 -0.04 1.89 1.88 1r21A8 ILE 10 HG12 -0.01 -0.04 -0.10 -0.04 1.49 1.31 1r21A8 ILE 10 HG13 -0.02 -0.04 -0.15 -0.04 1.21 0.95 1r21A8 ILE 10 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1r21A8 ILE 10 HD13 -0.02 0.06 -0.15 -0.04 0.88 0.73 1r21A8 LYS 11 H -0.03 0.18 0.11 -0.55 8.42 8.13 1r21A8 LYS 11 HA -0.03 0.10 0.41 -0.75 4.32 4.05 1r21A8 LYS 11 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.83 1r21A8 LYS 11 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1r21A8 LYS 11 HG2 -0.02 0.03 0.06 -0.04 1.46 1.48 1r21A8 LYS 11 HG3 -0.03 0.02 0.09 -0.04 1.46 1.51 1r21A8 LYS 11 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 1r21A8 LYS 11 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1r21A8 LYS 11 HE2 -0.01 0.00 0.05 -0.04 2.99 2.99 1r21A8 LYS 11 HE3 -0.02 0.01 0.09 -0.04 2.99 3.02 1r21A8 ARG 12 H -0.01 -0.03 -0.24 -0.55 8.46 7.64 1r21A8 ARG 12 HA 0.01 0.26 0.73 -0.75 4.34 4.58 1r21A8 ARG 12 HB2 0.00 0.08 -0.16 -0.04 1.90 1.78 1r21A8 ARG 12 HB3 0.00 -0.16 0.12 -0.04 1.80 1.72 1r21A8 ARG 12 HG2 0.01 0.01 -0.15 -0.04 1.67 1.50 1r21A8 ARG 12 HG3 0.01 0.06 0.02 -0.04 1.67 1.71 1r21A8 ARG 12 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1r21A8 ARG 12 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 1r21A8 SER 13 H 0.00 0.21 0.08 -0.55 8.46 8.21 1r21A8 SER 13 HA 0.00 0.07 0.56 -0.75 4.49 4.37 1r21A8 SER 13 HB2 0.01 0.18 -0.20 -0.04 3.95 3.89 1r21A8 SER 13 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.86 1r21A8 GLY 14 H 0.00 0.19 0.07 -0.55 8.43 8.15 1r21A8 GLY 14 HA2 0.00 0.04 0.30 -0.51 4.01 3.83 1r21A8 GLY 14 HA3 0.00 0.16 0.52 -0.51 4.01 4.18 1r21A8 VAL 15 H 0.00 -0.01 -0.42 -0.55 8.24 7.26 1r21A8 VAL 15 HA 0.01 0.21 0.93 -0.75 4.13 4.52 1r21A8 VAL 15 HB 0.00 0.12 -0.06 -0.04 2.12 2.14 1r21A8 VAL 15 HG13 0.00 0.03 -0.21 -0.04 0.97 0.75 1r21A8 VAL 15 HG23 -0.00 -0.05 -0.08 -0.04 0.95 0.78 1r21A8 ASP 16 H 0.02 0.17 0.10 -0.55 8.40 8.13 1r21A8 ASP 16 HA 0.03 0.03 0.48 -0.75 4.63 4.42 1r21A8 ASP 16 HB2 0.04 -0.01 0.11 -0.04 2.71 2.81 1r21A8 ASP 16 HB3 0.11 0.11 -0.03 -0.04 2.70 2.85 1r21A8 GLY 17 H 0.06 0.09 0.11 -0.55 8.43 8.14 1r21A8 GLY 17 HA2 -0.01 0.16 0.89 -0.51 4.01 4.55 1r21A8 GLY 17 HA3 -0.01 0.17 0.42 -0.51 4.01 4.08 1r21A8 PRO 18 HA -0.23 0.01 0.43 -0.51 4.44 4.14 1r21A8 PRO 18 HB2 0.00 0.05 0.02 -0.04 2.28 2.31 1r21A8 PRO 18 HB3 -0.05 0.04 0.14 -0.04 2.02 2.11 1r21A8 PRO 18 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 1r21A8 PRO 18 HG3 -0.04 0.03 0.11 -0.04 2.03 2.08 1r21A8 PRO 18 HD2 -0.04 0.18 0.25 -0.04 3.68 4.03 1r21A8 PRO 18 HD3 -0.03 0.09 0.26 -0.04 3.65 3.93 1r21A8 HIS 19 H -0.24 0.09 0.23 -0.55 8.41 7.95 1r21A8 HIS 19 HA 0.06 0.13 0.97 -0.75 4.63 5.04 1r21A8 HIS 19 HB2 0.03 -0.02 0.06 -0.04 3.26 3.29 1r21A8 HIS 19 HB3 0.05 0.02 0.04 -0.04 3.20 3.27 1r21A8 HIS 19 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.93 1r21A8 HIS 19 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.64 1r21A8 PHE 20 H 0.28 0.90 0.33 -0.55 8.34 9.29 1r21A8 PHE 20 HA 0.05 0.22 0.98 -0.75 4.62 5.12 1r21A8 PHE 20 HB2 0.07 -0.01 -0.07 -0.04 3.15 3.10 1r21A8 PHE 20 HB3 0.10 -0.11 0.18 -0.04 3.06 3.19 1r21A8 PHE 20 HD2 0.03 -0.06 -0.03 -0.04 7.28 7.18 1r21A8 PHE 20 HE2 -0.01 -0.05 0.01 -0.04 7.38 7.28 1r21A8 PHE 20 HZ -0.03 -0.00 -0.07 -0.04 7.32 7.18 1r21A8 PRO 21 HA -0.04 0.02 0.47 -0.51 4.44 4.37 1r21A8 PRO 21 HB2 -0.19 0.02 -0.03 -0.04 2.28 2.04 1r21A8 PRO 21 HB3 -0.07 0.04 0.09 -0.04 2.02 2.04 1r21A8 PRO 21 HG2 -0.10 0.04 0.05 -0.04 2.03 1.98 1r21A8 PRO 21 HG3 -0.02 0.00 0.02 -0.04 2.03 1.99 1r21A8 PRO 21 HD2 -0.29 0.12 0.20 -0.04 3.68 3.66 1r21A8 PRO 21 HD3 -0.01 0.25 -0.23 -0.04 3.65 3.61 1r21A8 LEU 22 H -0.03 0.23 0.26 -0.55 8.37 8.28 1r21A8 LEU 22 HA -0.06 0.09 0.81 -0.75 4.35 4.43 1r21A8 LEU 22 HB2 0.04 0.05 0.16 -0.04 1.64 1.85 1r21A8 LEU 22 HB3 0.05 0.05 -0.03 -0.04 1.64 1.67 1r21A8 LEU 22 HG 0.12 0.01 -0.06 -0.04 1.64 1.67 1r21A8 LEU 22 HD13 0.11 -0.03 -0.16 -0.04 0.93 0.81 1r21A8 LEU 22 HD23 0.23 0.02 -0.07 -0.04 0.89 1.02 1r21A8 SER 23 H -0.04 0.10 0.21 -0.55 8.46 8.18 1r21A8 SER 23 HA -0.03 0.23 0.87 -0.75 4.49 4.80 1r21A8 SER 23 HB2 -0.07 0.02 0.03 -0.04 3.95 3.89 1r21A8 SER 23 HB3 -0.04 -0.02 0.06 -0.04 3.93 3.89 1r21A8 LEU 24 H 0.02 -0.00 0.15 -0.55 8.37 7.99 1r21A8 LEU 24 HA 0.01 0.21 0.92 -0.75 4.35 4.73 1r21A8 LEU 24 HB2 0.05 0.06 0.07 -0.04 1.64 1.78 1r21A8 LEU 24 HB3 0.02 -0.07 0.12 -0.04 1.64 1.67 1r21A8 LEU 24 HG 0.01 -0.10 -0.36 -0.04 1.64 1.15 1r21A8 LEU 24 HD13 0.03 0.03 0.02 -0.04 0.93 0.97 1r21A8 LEU 24 HD23 0.00 0.05 0.04 -0.04 0.89 0.94 1r21A8 SER 25 H 0.01 0.18 0.14 -0.55 8.46 8.24 1r21A8 SER 25 HA 0.00 0.12 0.45 -0.75 4.49 4.31 1r21A8 SER 25 HB2 -0.05 0.15 0.14 -0.04 3.95 4.15 1r21A8 SER 25 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 1r21A8 THR 26 H 0.02 0.02 -0.33 -0.55 8.28 7.44 1r21A8 THR 26 HA 0.02 0.16 0.99 -0.75 4.39 4.80 1r21A8 THR 26 HB 0.02 0.05 -0.08 -0.04 4.32 4.27 1r21A8 THR 26 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.05 1r21A8 CYS 27 H 0.09 0.56 0.19 -0.55 8.50 8.80 1r21A8 CYS 27 HA 0.10 0.11 0.84 -0.75 4.58 4.88 1r21A8 CYS 27 HB2 0.15 0.26 0.21 -0.04 2.97 3.55 1r21A8 CYS 27 HB3 0.21 -0.10 -0.05 -0.04 2.97 2.99 1r21A8 LEU 28 H 0.02 0.13 0.26 -0.55 8.37 8.23 1r21A8 LEU 28 HA 0.24 0.22 1.12 -0.75 4.35 5.17 1r21A8 LEU 28 HB2 0.06 0.06 -0.06 -0.04 1.64 1.66 1r21A8 LEU 28 HB3 0.02 -0.28 0.23 -0.04 1.64 1.57 1r21A8 LEU 28 HG 0.04 0.10 -0.27 -0.04 1.64 1.47 1r21A8 LEU 28 HD13 0.10 0.01 0.10 -0.04 0.93 1.10 1r21A8 LEU 28 HD23 -0.03 0.05 -0.14 -0.04 0.89 0.73 1r21A8 PHE 29 H 0.40 0.73 0.38 -0.55 8.34 9.30 1r21A8 PHE 29 HA -0.13 0.39 0.88 -0.75 4.62 5.01 1r21A8 PHE 29 HB2 0.01 -0.06 0.11 -0.04 3.15 3.17 1r21A8 PHE 29 HB3 -0.13 -0.04 -0.03 -0.04 3.06 2.82 1r21A8 PHE 29 HD2 -0.35 -0.02 -0.26 -0.04 7.28 6.61 1r21A8 PHE 29 HE2 -0.85 -0.01 -0.20 -0.04 7.38 6.27 1r21A8 PHE 29 HZ -0.09 0.01 -0.18 -0.04 7.32 7.01 1r21A8 GLY 30 H -0.04 0.39 0.19 -0.55 8.43 8.43 1r21A8 GLY 30 HA2 0.05 0.05 0.40 -0.51 4.01 4.00 1r21A8 GLY 30 HA3 0.04 0.38 0.71 -0.51 4.01 4.64 1r21A8 ARG 31 H 0.01 0.25 0.02 -0.55 8.46 8.19 1r21A8 ARG 31 HA -0.01 0.07 0.61 -0.75 4.34 4.26 1r21A8 ARG 31 HB2 -0.00 0.06 0.25 -0.04 1.90 2.16 1r21A8 ARG 31 HB3 0.00 -0.05 0.06 -0.04 1.80 1.78 1r21A8 ARG 31 HG2 0.00 -0.07 -0.00 -0.04 1.67 1.56 1r21A8 ARG 31 HG3 -0.00 0.10 0.19 -0.04 1.67 1.92 1r21A8 ARG 31 HD2 0.00 -0.10 -0.09 -0.04 3.22 2.99 1r21A8 ARG 31 HD3 0.00 0.01 -0.05 -0.04 3.22 3.15 1r21A8 GLY 32 H 0.00 -0.03 -0.27 -0.55 8.43 7.59 1r21A8 GLY 32 HA2 -0.00 0.08 0.46 -0.51 4.01 4.04 1r21A8 GLY 32 HA3 -0.01 -0.04 0.28 -0.51 4.01 3.73 1r21A8 ILE 33 H -0.01 0.11 0.17 -0.55 8.25 7.97 1r21A8 ILE 33 HA -0.00 0.21 0.40 -0.75 4.18 4.04 1r21A8 ILE 33 HB -0.00 0.01 0.13 -0.04 1.89 1.98 1r21A8 ILE 33 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.41 1r21A8 ILE 33 HG13 0.00 0.04 -0.07 -0.04 1.21 1.14 1r21A8 ILE 33 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.79 1r21A8 ILE 33 HD13 0.01 0.02 0.05 -0.04 0.88 0.92 1r21A8 GLU 34 H -0.01 -0.05 -0.27 -0.55 8.60 7.73 1r21A8 GLU 34 HA -0.01 0.06 0.25 -0.75 4.29 3.83 1r21A8 GLU 34 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.02 1r21A8 GLU 34 HB3 -0.02 -0.00 -0.12 -0.04 1.99 1.80 1r21A8 GLU 34 HG2 -0.03 0.03 -0.12 -0.04 2.34 2.18 1r21A8 GLU 34 HG3 -0.02 0.01 0.04 -0.04 2.34 2.32 1r21A8 CYS 35 H -0.02 0.24 -1.02 -0.55 8.50 7.16 1r21A8 CYS 35 HA -0.02 -0.07 0.43 -0.75 4.58 4.17 1r21A8 CYS 35 HB2 -0.06 0.12 -0.29 -0.04 2.97 2.70 1r21A8 CYS 35 HB3 -0.04 -0.12 -0.59 -0.04 2.97 2.18 1r21A8 ASP 36 H -0.02 0.02 0.23 -0.55 8.40 8.08 1r21A8 ASP 36 HA 0.06 0.11 0.44 -0.75 4.63 4.48 1r21A8 ASP 36 HB2 0.02 -0.41 0.36 -0.04 2.71 2.64 1r21A8 ASP 36 HB3 0.21 0.02 0.10 -0.04 2.70 2.99 1r21A8 ILE 37 H -0.28 0.69 0.05 -0.55 8.25 8.16 1r21A8 ILE 37 HA -0.86 0.15 0.79 -0.75 4.18 3.50 1r21A8 ILE 37 HB -1.32 -0.08 0.09 -0.04 1.89 0.53 1r21A8 ILE 37 HG12 -0.85 0.01 -0.23 -0.04 1.49 0.37 1r21A8 ILE 37 HG13 -0.63 -0.12 -0.17 -0.04 1.21 0.24 1r21A8 ILE 37 HG23 -0.92 0.01 -0.14 -0.04 0.93 -0.16 1r21A8 ILE 37 HD13 -0.70 -0.00 -0.12 -0.04 0.88 0.02 1r21A8 ARG 38 H -0.17 0.26 -0.08 -0.55 8.46 7.92 1r21A8 ARG 38 HA -0.08 0.40 0.48 -0.75 4.34 4.38 1r21A8 ARG 38 HB2 -0.03 0.15 0.03 -0.04 1.90 2.01 1r21A8 ARG 38 HB3 -0.02 -0.09 0.06 -0.04 1.80 1.70 1r21A8 ARG 38 HG2 -0.01 -0.13 -0.41 -0.04 1.67 1.07 1r21A8 ARG 38 HG3 -0.02 0.17 -0.09 -0.04 1.67 1.69 1r21A8 ARG 38 HD2 -0.00 -0.02 -0.08 -0.04 3.22 3.08 1r21A8 ARG 38 HD3 -0.00 0.01 -0.07 -0.04 3.22 3.12 1r21A8 ILE 39 H -0.04 0.38 -0.07 -0.55 8.25 7.98 1r21A8 ILE 39 HA 0.05 0.19 0.87 -0.75 4.18 4.54 1r21A8 ILE 39 HB -0.01 -0.11 -0.05 -0.04 1.89 1.67 1r21A8 ILE 39 HG12 0.13 0.09 -0.22 -0.04 1.49 1.44 1r21A8 ILE 39 HG13 -0.12 0.20 -0.37 -0.04 1.21 0.88 1r21A8 ILE 39 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.71 1r21A8 ILE 39 HD13 -0.04 -0.05 -0.09 -0.04 0.88 0.66 1r21A8 GLN 40 H 0.03 0.22 0.02 -0.55 8.47 8.19 1r21A8 GLN 40 HA 0.01 0.13 0.61 -0.75 4.36 4.36 1r21A8 GLN 40 HB2 0.01 0.04 0.05 -0.04 2.15 2.21 1r21A8 GLN 40 HB3 0.02 0.01 0.21 -0.04 2.02 2.21 1r21A8 GLN 40 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 1r21A8 GLN 40 HG3 0.01 0.01 -0.03 -0.04 2.39 2.34 1r21A8 GLN 40 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1r21A8 GLN 40 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 1r21A8 LEU 41 H 0.00 0.45 0.08 -0.55 8.37 8.36 1r21A8 LEU 41 HA 0.01 0.21 0.64 -0.75 4.35 4.44 1r21A8 LEU 41 HB2 0.00 -0.02 -0.36 -0.04 1.64 1.23 1r21A8 LEU 41 HB3 -0.02 -0.17 -0.06 -0.04 1.64 1.34 1r21A8 LEU 41 HG 0.00 -0.02 0.07 -0.04 1.64 1.66 1r21A8 LEU 41 HD13 0.02 0.03 0.03 -0.04 0.93 0.97 1r21A8 LEU 41 HD23 0.00 0.00 -0.10 -0.04 0.89 0.75 1r21A8 PRO 42 HA 0.01 0.13 0.47 -0.51 4.44 4.53 1r21A8 PRO 42 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 1r21A8 PRO 42 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 1r21A8 PRO 42 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1r21A8 PRO 42 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 1r21A8 PRO 42 HD2 0.00 0.11 0.20 -0.04 3.68 3.96 1r21A8 PRO 42 HD3 0.01 0.18 0.12 -0.04 3.65 3.91 1r21A8 VAL 43 H -0.00 0.05 -0.42 -0.55 8.24 7.31 1r21A8 VAL 43 HA 0.02 0.20 0.67 -0.75 4.13 4.27 1r21A8 VAL 43 HB 0.02 0.03 0.10 -0.04 2.12 2.23 1r21A8 VAL 43 HG13 0.01 0.01 -0.06 -0.04 0.97 0.88 1r21A8 VAL 43 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.79 1r21A8 VAL 44 H -0.01 0.32 -0.38 -0.55 8.24 7.62 1r21A8 VAL 44 HA -0.13 0.10 0.80 -0.75 4.13 4.14 1r21A8 VAL 44 HB -0.04 0.21 0.14 -0.04 2.12 2.39 1r21A8 VAL 44 HG13 -0.08 -0.05 -0.06 -0.04 0.97 0.73 1r21A8 VAL 44 HG23 -0.18 -0.01 -0.10 -0.04 0.95 0.61 1r21A8 SER 45 H 0.39 0.12 0.17 -0.55 8.46 8.59 1r21A8 SER 45 HA 0.08 0.18 0.52 -0.75 4.49 4.52 1r21A8 SER 45 HB2 0.17 -0.02 -0.10 -0.04 3.95 3.95 1r21A8 SER 45 HB3 0.07 -0.01 0.05 -0.04 3.93 4.00 1r21A8 LYS 46 H 0.03 0.21 0.16 -0.55 8.42 8.27 1r21A8 LYS 46 HA 0.02 -0.15 0.49 -0.75 4.32 3.92 1r21A8 LYS 46 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 1r21A8 LYS 46 HB3 -0.01 0.03 0.03 -0.04 1.79 1.79 1r21A8 LYS 46 HG2 0.00 -0.05 0.07 -0.04 1.46 1.44 1r21A8 LYS 46 HG3 0.01 0.03 0.11 -0.04 1.46 1.57 1r21A8 LYS 46 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 1r21A8 LYS 46 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1r21A8 LYS 46 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1r21A8 LYS 46 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1r21A8 GLN 47 H 0.01 0.02 -0.29 -0.55 8.47 7.66 1r21A8 GLN 47 HA -0.00 0.40 0.89 -0.75 4.36 4.89 1r21A8 GLN 47 HB2 -0.22 -0.04 0.08 -0.04 2.15 1.93 1r21A8 GLN 47 HB3 -0.54 0.06 0.08 -0.04 2.02 1.58 1r21A8 GLN 47 HG2 -0.13 0.12 -0.16 -0.04 2.40 2.19 1r21A8 GLN 47 HG3 -0.09 -0.17 -0.38 -0.04 2.39 1.71 1r21A8 GLN 47 HE21 -0.11 0.02 -0.10 -0.04 6.97 6.75 1r21A8 GLN 47 HE22 -0.13 0.01 -0.05 -0.04 7.69 7.47 1r21A8 HIS 48 H 0.20 0.45 -0.31 -0.55 8.41 8.21 1r21A8 HIS 48 HA 0.11 -0.03 0.45 -0.75 4.63 4.41 1r21A8 HIS 48 HB2 0.06 0.10 0.11 -0.04 3.26 3.49 1r21A8 HIS 48 HB3 0.08 -0.01 -0.02 -0.04 3.20 3.21 1r21A8 HIS 48 HD2 -0.05 -0.03 -0.14 -0.04 6.97 6.71 1r21A8 HIS 48 HE1 0.01 0.12 0.12 -0.04 7.75 7.96 1r21A8 CYS 49 H 0.32 0.29 0.02 -0.55 8.50 8.58 1r21A8 CYS 49 HA -0.01 0.22 0.66 -0.75 4.58 4.69 1r21A8 CYS 49 HB2 -0.39 -0.02 -0.11 -0.04 2.97 2.42 1r21A8 CYS 49 HB3 -0.17 0.03 0.00 -0.04 2.97 2.80 1r21A8 LYS 50 H -0.14 0.10 -0.03 -0.55 8.42 7.81 1r21A8 LYS 50 HA 0.31 0.13 0.86 -0.75 4.32 4.87 1r21A8 LYS 50 HB2 0.43 0.02 0.00 -0.04 1.87 2.28 1r21A8 LYS 50 HB3 0.35 0.10 0.04 -0.04 1.79 2.24 1r21A8 LYS 50 HG2 0.16 -0.10 -0.40 -0.04 1.46 1.08 1r21A8 LYS 50 HG3 0.16 0.25 -0.17 -0.04 1.46 1.66 1r21A8 LYS 50 HD2 0.16 -0.00 -0.12 -0.04 1.69 1.68 1r21A8 LYS 50 HD3 0.22 0.00 -0.09 -0.04 1.68 1.77 1r21A8 LYS 50 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.85 1r21A8 LYS 50 HE3 -0.07 -0.01 -0.11 -0.04 2.99 2.75 1r21A8 ILE 51 H 0.25 0.44 0.12 -0.55 8.25 8.51 1r21A8 ILE 51 HA 0.02 0.28 0.97 -0.75 4.18 4.71 1r21A8 ILE 51 HB 0.23 -0.03 0.08 -0.04 1.89 2.13 1r21A8 ILE 51 HG12 -0.09 0.02 -0.23 -0.04 1.49 1.15 1r21A8 ILE 51 HG13 -0.14 -0.11 -0.32 -0.04 1.21 0.61 1r21A8 ILE 51 HG23 -0.06 -0.00 -0.28 -0.04 0.93 0.54 1r21A8 ILE 51 HD13 0.20 0.01 -0.18 -0.04 0.88 0.87 1r21A8 GLU 52 H 0.14 1.07 0.36 -0.55 8.60 9.62 1r21A8 GLU 52 HA 0.02 0.06 0.82 -0.75 4.29 4.43 1r21A8 GLU 52 HB2 0.07 -0.01 0.02 -0.04 2.09 2.12 1r21A8 GLU 52 HB3 0.22 -0.04 0.15 -0.04 1.99 2.28 1r21A8 GLU 52 HG2 -0.30 0.05 -0.34 -0.04 2.34 1.70 1r21A8 GLU 52 HG3 -0.11 0.02 0.01 -0.04 2.34 2.21 1r21A8 ILE 53 H -0.03 0.60 0.42 -0.55 8.25 8.69 1r21A8 ILE 53 HA -0.01 0.01 0.78 -0.75 4.18 4.22 1r21A8 ILE 53 HB 0.00 0.13 0.20 -0.04 1.89 2.18 1r21A8 ILE 53 HG12 0.04 -0.00 -0.08 -0.04 1.49 1.40 1r21A8 ILE 53 HG13 0.01 0.01 -0.08 -0.04 1.21 1.11 1r21A8 ILE 53 HG23 0.01 0.01 -0.14 -0.04 0.93 0.76 1r21A8 ILE 53 HD13 -0.02 -0.02 -0.20 -0.04 0.88 0.60 1r21A8 HIS 54 H 0.11 0.72 0.39 -0.55 8.41 9.09 1r21A8 HIS 54 HA 0.03 0.19 0.86 -0.75 4.63 4.95 1r21A8 HIS 54 HB2 0.03 0.18 0.11 -0.04 3.26 3.54 1r21A8 HIS 54 HB3 0.03 -0.17 0.13 -0.04 3.20 3.15 1r21A8 HIS 54 HD2 0.05 0.07 -0.17 -0.04 6.97 6.88 1r21A8 HIS 54 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 1r21A8 GLU 55 H 0.20 0.14 0.13 -0.55 8.60 8.52 1r21A8 GLU 55 HA 0.07 0.07 0.35 -0.75 4.29 4.03 1r21A8 GLU 55 HB2 0.07 -0.09 0.12 -0.04 2.09 2.15 1r21A8 GLU 55 HB3 0.05 0.06 0.00 -0.04 1.99 2.06 1r21A8 GLU 55 HG2 0.11 -0.03 0.14 -0.04 2.34 2.51 1r21A8 GLU 55 HG3 0.06 0.02 0.05 -0.04 2.34 2.43 1r21A8 GLN 56 H 0.09 0.01 -0.20 -0.55 8.47 7.82 1r21A8 GLN 56 HA 0.07 0.23 0.75 -0.75 4.36 4.66 1r21A8 GLN 56 HB2 0.04 -0.05 -0.00 -0.04 2.15 2.10 1r21A8 GLN 56 HB3 0.04 0.02 0.18 -0.04 2.02 2.22 1r21A8 GLN 56 HG2 0.03 0.08 -0.01 -0.04 2.40 2.46 1r21A8 GLN 56 HG3 0.04 -0.08 -0.60 -0.04 2.39 1.70 1r21A8 GLN 56 HE21 -0.00 0.05 -0.03 -0.04 6.97 6.95 1r21A8 GLN 56 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.60 1r21A8 GLU 57 H 0.13 0.23 -0.16 -0.55 8.60 8.25 1r21A8 GLU 57 HA 0.18 0.17 0.68 -0.75 4.29 4.56 1r21A8 GLU 57 HB2 0.08 0.05 -0.28 -0.04 2.09 1.90 1r21A8 GLU 57 HB3 0.08 -0.07 -0.09 -0.04 1.99 1.88 1r21A8 GLU 57 HG2 0.07 -0.05 -0.04 -0.04 2.34 2.28 1r21A8 GLU 57 HG3 0.12 0.10 0.03 -0.04 2.34 2.55 1r21A8 ALA 58 H 0.15 0.23 0.15 -0.55 8.40 8.39 1r21A8 ALA 58 HA -0.04 0.24 0.95 -0.75 4.34 4.74 1r21A8 ALA 58 HB3 -0.79 -0.00 -0.09 -0.04 1.41 0.49 1r21A8 ILE 59 H 0.03 0.83 0.25 -0.55 8.25 8.82 1r21A8 ILE 59 HA -0.02 0.11 1.07 -0.75 4.18 4.58 1r21A8 ILE 59 HB 0.21 0.06 0.11 -0.04 1.89 2.23 1r21A8 ILE 59 HG12 0.05 -0.01 -0.12 -0.04 1.49 1.37 1r21A8 ILE 59 HG13 0.01 -0.03 -0.07 -0.04 1.21 1.07 1r21A8 ILE 59 HG23 -0.13 0.02 -0.15 -0.04 0.93 0.63 1r21A8 ILE 59 HD13 0.12 0.06 -0.45 -0.04 0.88 0.58 1r21A8 LEU 60 H -0.12 0.44 0.30 -0.55 8.37 8.44 1r21A8 LEU 60 HA -0.10 0.19 0.79 -0.75 4.35 4.47 1r21A8 LEU 60 HB2 -0.12 -0.01 -0.00 -0.04 1.64 1.46 1r21A8 LEU 60 HB3 -0.16 0.02 0.10 -0.04 1.64 1.56 1r21A8 LEU 60 HG -0.23 -0.15 0.01 -0.04 1.64 1.23 1r21A8 LEU 60 HD13 -0.22 0.01 -0.15 -0.04 0.93 0.52 1r21A8 LEU 60 HD23 -0.21 -0.01 -0.25 -0.04 0.89 0.37 1r21A8 HIS 61 H -0.14 0.25 0.23 -0.55 8.41 8.20 1r21A8 HIS 61 HA -0.27 0.12 0.80 -0.75 4.63 4.52 1r21A8 HIS 61 HB2 -0.14 0.05 0.12 -0.04 3.26 3.25 1r21A8 HIS 61 HB3 -0.44 0.02 0.09 -0.04 3.20 2.82 1r21A8 HIS 61 HD2 -0.01 0.00 -0.28 -0.04 6.97 6.63 1r21A8 HIS 61 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 1r21A8 ASN 62 H -0.32 0.14 -0.12 -0.55 8.53 7.69 1r21A8 ASN 62 HA -0.35 -0.05 0.63 -0.75 4.76 4.24 1r21A8 ASN 62 HB2 -0.20 -0.09 0.04 -0.04 2.88 2.59 1r21A8 ASN 62 HB3 -0.21 0.07 -0.13 -0.04 2.79 2.49 1r21A8 ASN 62 HD21 -0.13 0.51 0.06 -0.04 7.03 7.44 1r21A8 ASN 62 HD22 -0.13 0.07 -0.21 -0.04 7.74 7.43 1r21A8 PHE 63 H -0.14 0.48 0.44 -0.55 8.34 8.56 1r21A8 PHE 63 HA -0.04 0.18 0.86 -0.75 4.62 4.86 1r21A8 PHE 63 HB2 -0.06 0.21 0.15 -0.04 3.15 3.41 1r21A8 PHE 63 HB3 -0.04 -0.11 0.07 -0.04 3.06 2.95 1r21A8 PHE 63 HD2 -0.01 -0.02 -0.35 -0.04 7.28 6.85 1r21A8 PHE 63 HE2 0.01 -0.09 -0.31 -0.04 7.38 6.95 1r21A8 PHE 63 HZ -0.01 -0.08 -0.08 -0.04 7.32 7.11 1r21A8 SER 64 H -0.15 0.19 0.30 -0.55 8.46 8.25 1r21A8 SER 64 HA -0.06 -0.06 0.48 -0.75 4.49 4.09 1r21A8 SER 64 HB2 -0.60 -0.11 0.22 -0.04 3.95 3.41 1r21A8 SER 64 HB3 -0.45 0.06 0.11 -0.04 3.93 3.61 1r21A8 SER 65 H -0.03 -0.02 0.18 -0.55 8.46 8.04 1r21A8 SER 65 HA -0.03 0.30 0.78 -0.75 4.49 4.78 1r21A8 SER 65 HB2 -0.01 0.03 0.01 -0.04 3.95 3.93 1r21A8 SER 65 HB3 -0.01 0.10 0.05 -0.04 3.93 4.03 1r21A8 THR 66 H -0.01 -0.01 0.13 -0.55 8.28 7.85 1r21A8 THR 66 HA 0.00 0.11 0.44 -0.75 4.39 4.19 1r21A8 THR 66 HB 0.01 0.05 0.04 -0.04 4.32 4.38 1r21A8 THR 66 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 1r21A8 ASN 67 H 0.00 -0.08 -0.28 -0.55 8.53 7.62 1r21A8 ASN 67 HA 0.04 0.30 0.85 -0.75 4.76 5.20 1r21A8 ASN 67 HB2 0.21 -0.06 0.14 -0.04 2.88 3.13 1r21A8 ASN 67 HB3 0.08 0.06 0.04 -0.04 2.79 2.93 1r21A8 ASN 67 HD21 0.22 0.05 0.11 -0.04 7.03 7.36 1r21A8 ASN 67 HD22 0.09 -0.03 0.03 -0.04 7.74 7.78 1r21A8 PRO 68 HA -0.12 0.05 0.44 -0.51 4.44 4.30 1r21A8 PRO 68 HB2 -0.05 0.20 0.06 -0.04 2.28 2.45 1r21A8 PRO 68 HB3 -0.06 0.16 0.11 -0.04 2.02 2.19 1r21A8 PRO 68 HG2 -0.01 -0.05 -0.00 -0.04 2.03 1.92 1r21A8 PRO 68 HG3 -0.02 0.03 -0.01 -0.04 2.03 1.99 1r21A8 PRO 68 HD2 0.01 0.05 0.07 -0.04 3.68 3.78 1r21A8 PRO 68 HD3 -0.01 0.37 -0.48 -0.04 3.65 3.49 1r21A8 THR 69 H -0.11 0.06 0.19 -0.55 8.28 7.87 1r21A8 THR 69 HA 0.08 0.06 0.43 -0.75 4.39 4.20 1r21A8 THR 69 HB -0.12 -0.04 0.06 -0.04 4.32 4.18 1r21A8 THR 69 HG23 -0.13 -0.01 -0.12 -0.04 1.22 0.92 1r21A8 GLN 70 H -0.00 0.66 0.39 -0.55 8.47 8.97 1r21A8 GLN 70 HA -0.02 0.14 1.06 -0.75 4.36 4.79 1r21A8 GLN 70 HB2 0.02 0.08 0.13 -0.04 2.15 2.33 1r21A8 GLN 70 HB3 0.01 0.01 -0.02 -0.04 2.02 1.97 1r21A8 GLN 70 HG2 0.00 -0.05 -0.11 -0.04 2.40 2.20 1r21A8 GLN 70 HG3 0.02 0.07 -0.31 -0.04 2.39 2.13 1r21A8 GLN 70 HE21 0.01 -0.04 -0.16 -0.04 6.97 6.74 1r21A8 GLN 70 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.54 1r21A8 VAL 71 H -0.01 0.69 0.18 -0.55 8.24 8.54 1r21A8 VAL 71 HA 0.01 0.32 1.13 -0.75 4.13 4.84 1r21A8 VAL 71 HB -0.03 -0.01 -0.21 -0.04 2.12 1.82 1r21A8 VAL 71 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1r21A8 VAL 71 HG23 0.01 0.02 -0.08 -0.04 0.95 0.85 1r21A8 ASN 72 H 0.02 0.77 0.37 -0.55 8.53 9.14 1r21A8 ASN 72 HA 0.01 0.03 0.41 -0.75 4.76 4.45 1r21A8 ASN 72 HB2 -0.00 0.09 -0.20 -0.04 2.88 2.73 1r21A8 ASN 72 HB3 -0.00 0.03 0.23 -0.04 2.79 3.01 1r21A8 ASN 72 HD21 -0.00 0.05 -0.05 -0.04 7.03 6.99 1r21A8 ASN 72 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.71 1r21A8 GLY 73 H 0.01 -0.07 -1.21 -0.55 8.43 6.61 1r21A8 GLY 73 HA2 0.01 -0.00 0.20 -0.51 4.01 3.71 1r21A8 GLY 73 HA3 0.00 0.15 0.72 -0.51 4.01 4.37 1r21A8 SER 74 H -0.00 0.89 0.02 -0.55 8.46 8.82 1r21A8 SER 74 HA -0.01 0.11 0.60 -0.75 4.49 4.44 1r21A8 SER 74 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 1r21A8 SER 74 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 1r21A8 VAL 75 H -0.01 0.11 0.18 -0.55 8.24 7.97 1r21A8 VAL 75 HA -0.02 0.24 0.87 -0.75 4.13 4.47 1r21A8 VAL 75 HB -0.01 -0.07 0.11 -0.04 2.12 2.10 1r21A8 VAL 75 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.74 1r21A8 VAL 75 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 1r21A8 ILE 76 H -0.04 0.62 0.20 -0.55 8.25 8.48 1r21A8 ILE 76 HA -0.06 0.06 0.82 -0.75 4.18 4.25 1r21A8 ILE 76 HB -0.09 0.10 0.02 -0.04 1.89 1.89 1r21A8 ILE 76 HG12 -0.06 0.01 -0.23 -0.04 1.49 1.17 1r21A8 ILE 76 HG13 -0.05 -0.00 -0.27 -0.04 1.21 0.85 1r21A8 ILE 76 HG23 -0.12 -0.06 -0.19 -0.04 0.93 0.53 1r21A8 ILE 76 HD13 -0.09 -0.03 -0.37 -0.04 0.88 0.34 1r21A8 ASP 77 H -0.05 0.12 0.15 -0.55 8.40 8.07 1r21A8 ASP 77 HA -0.05 0.20 0.69 -0.75 4.63 4.72 1r21A8 ASP 77 HB2 -0.03 0.00 0.03 -0.04 2.71 2.68 1r21A8 ASP 77 HB3 -0.04 -0.04 0.11 -0.04 2.70 2.68 1r21A8 GLU 78 H -0.07 0.04 0.11 -0.55 8.60 8.13 1r21A8 GLU 78 HA -0.10 0.28 0.76 -0.75 4.29 4.48 1r21A8 GLU 78 HB2 -0.06 0.09 0.01 -0.04 2.09 2.09 1r21A8 GLU 78 HB3 -0.05 0.03 0.10 -0.04 1.99 2.03 1r21A8 GLU 78 HG2 -0.04 0.02 -0.45 -0.04 2.34 1.82 1r21A8 GLU 78 HG3 -0.05 -0.07 -0.02 -0.04 2.34 2.16 1r21A8 PRO 79 HA -0.34 -0.02 0.38 -0.51 4.44 3.94 1r21A8 PRO 79 HB2 -0.29 -0.05 0.05 -0.04 2.28 1.96 1r21A8 PRO 79 HB3 -1.27 0.22 0.25 -0.04 2.02 1.18 1r21A8 PRO 79 HG2 0.08 0.02 0.09 -0.04 2.03 2.18 1r21A8 PRO 79 HG3 -0.05 0.00 0.13 -0.04 2.03 2.07 1r21A8 PRO 79 HD2 -0.06 0.08 0.20 -0.04 3.68 3.86 1r21A8 PRO 79 HD3 -0.10 0.24 0.22 -0.04 3.65 3.97 1r21A8 VAL 80 H -0.24 0.24 0.27 -0.55 8.24 7.97 1r21A8 VAL 80 HA -0.10 0.13 0.76 -0.75 4.13 4.17 1r21A8 VAL 80 HB -0.06 0.03 0.05 -0.04 2.12 2.11 1r21A8 VAL 80 HG13 -0.07 0.09 -0.17 -0.04 0.97 0.78 1r21A8 VAL 80 HG23 -0.09 -0.02 -0.09 -0.04 0.95 0.71 1r21A8 ARG 81 H -0.04 0.15 0.16 -0.55 8.46 8.17 1r21A8 ARG 81 HA -0.01 0.10 0.74 -0.75 4.34 4.42 1r21A8 ARG 81 HB2 -0.02 -0.00 0.07 -0.04 1.90 1.91 1r21A8 ARG 81 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.84 1r21A8 ARG 81 HG2 0.05 0.06 -0.25 -0.04 1.67 1.49 1r21A8 ARG 81 HG3 0.03 0.03 0.02 -0.04 1.67 1.71 1r21A8 ARG 81 HD2 0.03 0.00 -0.06 -0.04 3.22 3.15 1r21A8 ARG 81 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.12 1r21A8 LEU 82 H 0.07 0.40 0.34 -0.55 8.37 8.63 1r21A8 LEU 82 HA 0.07 0.13 0.94 -0.75 4.35 4.74 1r21A8 LEU 82 HB2 0.21 0.06 0.07 -0.04 1.64 1.95 1r21A8 LEU 82 HB3 0.27 0.06 -0.05 -0.04 1.64 1.88 1r21A8 LEU 82 HG 0.04 0.05 -0.15 -0.04 1.64 1.53 1r21A8 LEU 82 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1r21A8 LEU 82 HD23 0.09 -0.01 -0.17 -0.04 0.89 0.76 1r21A8 LYS 83 H 0.06 0.13 0.16 -0.55 8.42 8.21 1r21A8 LYS 83 HA 0.08 0.13 0.72 -0.75 4.32 4.49 1r21A8 LYS 83 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1r21A8 LYS 83 HB3 0.01 0.06 0.09 -0.04 1.79 1.91 1r21A8 LYS 83 HG2 0.03 0.02 -0.01 -0.04 1.46 1.47 1r21A8 LYS 83 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.37 1r21A8 LYS 83 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1r21A8 LYS 83 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1r21A8 LYS 83 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1r21A8 LYS 83 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1r21A8 HIS 84 H 0.05 0.13 0.20 -0.55 8.41 8.24 1r21A8 HIS 84 HA -0.57 0.06 0.49 -0.75 4.63 3.85 1r21A8 HIS 84 HB2 -0.18 0.06 0.23 -0.04 3.26 3.33 1r21A8 HIS 84 HB3 -0.10 0.01 0.22 -0.04 3.20 3.29 1r21A8 HIS 84 HD2 -0.06 0.01 -0.02 -0.04 6.97 6.85 1r21A8 HIS 84 HE1 -0.09 -0.00 0.00 -0.04 7.75 7.61 1r21A8 GLY 85 H -0.48 0.47 0.41 -0.55 8.43 8.29 1r21A8 GLY 85 HA2 -0.42 -0.03 0.35 -0.51 4.01 3.40 1r21A8 GLY 85 HA3 -0.42 0.14 0.76 -0.51 4.01 3.99 1r21A8 ASP 86 H -0.16 0.37 -0.00 -0.55 8.40 8.07 1r21A8 ASP 86 HA -0.02 0.04 0.54 -0.75 4.63 4.43 1r21A8 ASP 86 HB2 0.09 0.10 0.14 -0.04 2.71 3.00 1r21A8 ASP 86 HB3 0.06 -0.05 0.01 -0.04 2.70 2.68 1r21A8 VAL 87 H 0.02 0.10 0.28 -0.55 8.24 8.09 1r21A8 VAL 87 HA 0.10 0.19 1.20 -0.75 4.13 4.87 1r21A8 VAL 87 HB 0.06 0.08 -0.02 -0.04 2.12 2.21 1r21A8 VAL 87 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 1r21A8 VAL 87 HG23 0.03 -0.05 0.07 -0.04 0.95 0.95 1r21A8 ILE 88 H 0.15 0.81 0.40 -0.55 8.25 9.06 1r21A8 ILE 88 HA 0.02 0.24 1.08 -0.75 4.18 4.77 1r21A8 ILE 88 HB 0.04 -0.05 0.07 -0.04 1.89 1.91 1r21A8 ILE 88 HG12 -0.02 0.03 -0.15 -0.04 1.49 1.31 1r21A8 ILE 88 HG13 0.09 -0.04 -0.18 -0.04 1.21 1.04 1r21A8 ILE 88 HG23 -0.20 -0.00 -0.12 -0.04 0.93 0.57 1r21A8 ILE 88 HD13 -0.07 -0.01 -0.17 -0.04 0.88 0.59 1r21A8 THR 89 H 0.02 1.12 0.39 -0.55 8.28 9.26 1r21A8 THR 89 HA 0.15 0.24 1.21 -0.75 4.39 5.23 1r21A8 THR 89 HB 0.04 -0.04 -0.01 -0.04 4.32 4.27 1r21A8 THR 89 HG23 0.06 0.05 -0.35 -0.04 1.22 0.94 1r21A8 ILE 90 H 0.10 0.48 0.19 -0.55 8.25 8.46 1r21A8 ILE 90 HA 0.04 0.10 0.55 -0.75 4.18 4.11 1r21A8 ILE 90 HB -0.04 -0.12 0.13 -0.04 1.89 1.82 1r21A8 ILE 90 HG12 0.00 0.11 -0.03 -0.04 1.49 1.52 1r21A8 ILE 90 HG13 -0.11 -0.01 -0.05 -0.04 1.21 0.99 1r21A8 ILE 90 HG23 -0.46 0.07 0.06 -0.04 0.93 0.55 1r21A8 ILE 90 HD13 -0.12 -0.01 -0.22 -0.04 0.88 0.48 1r21A8 ILE 91 H -0.09 0.06 0.07 -0.55 8.25 7.74 1r21A8 ILE 91 HA 0.03 0.20 0.39 -0.75 4.18 4.05 1r21A8 ILE 91 HB -0.03 -0.13 0.04 -0.04 1.89 1.73 1r21A8 ILE 91 HG12 0.07 0.07 -0.00 -0.04 1.49 1.58 1r21A8 ILE 91 HG13 0.05 -0.06 0.00 -0.04 1.21 1.16 1r21A8 ILE 91 HG23 0.02 0.02 -0.13 -0.04 0.93 0.79 1r21A8 ILE 91 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.84 1r21A8 ASP 92 H 0.01 -0.06 -0.12 -0.55 8.40 7.68 1r21A8 ASP 92 HA 0.03 0.27 0.66 -0.75 4.63 4.83 1r21A8 ASP 92 HB2 0.02 0.01 -0.22 -0.04 2.71 2.47 1r21A8 ASP 92 HB3 0.02 -0.05 -0.02 -0.04 2.70 2.62 1r21A8 ARG 93 H 0.07 0.02 -0.14 -0.55 8.46 7.86 1r21A8 ARG 93 HA 0.08 0.35 0.85 -0.75 4.34 4.86 1r21A8 ARG 93 HB2 0.23 -0.18 -0.04 -0.04 1.90 1.87 1r21A8 ARG 93 HB3 0.27 0.12 -0.05 -0.04 1.80 2.09 1r21A8 ARG 93 HG2 0.06 0.24 0.01 -0.04 1.67 1.94 1r21A8 ARG 93 HG3 0.07 -0.15 -0.53 -0.04 1.67 1.02 1r21A8 ARG 93 HD2 0.13 -0.14 -0.15 -0.04 3.22 3.02 1r21A8 ARG 93 HD3 0.13 0.05 -0.08 -0.04 3.22 3.29 1r21A8 SER 94 H 0.06 0.40 0.14 -0.55 8.46 8.52 1r21A8 SER 94 HA 0.19 0.17 0.97 -0.75 4.49 5.06 1r21A8 SER 94 HB2 0.05 -0.04 -0.12 -0.04 3.95 3.79 1r21A8 SER 94 HB3 0.06 0.02 -0.07 -0.04 3.93 3.90 1r21A8 PHE 95 H 0.32 1.05 0.44 -0.55 8.34 9.60 1r21A8 PHE 95 HA 0.11 0.23 1.10 -0.75 4.62 5.29 1r21A8 PHE 95 HB2 0.15 0.04 0.10 -0.04 3.15 3.40 1r21A8 PHE 95 HB3 0.23 -0.03 -0.07 -0.04 3.06 3.14 1r21A8 PHE 95 HD2 0.14 -0.04 -0.40 -0.04 7.28 6.93 1r21A8 PHE 95 HE2 -0.08 -0.02 -0.20 -0.04 7.38 7.04 1r21A8 PHE 95 HZ -0.04 0.04 -0.16 -0.04 7.32 7.12 1r21A8 ARG 96 H 0.12 0.94 0.42 -0.55 8.46 9.39 1r21A8 ARG 96 HA 0.13 0.15 1.05 -0.75 4.34 4.92 1r21A8 ARG 96 HB2 0.05 -0.02 0.20 -0.04 1.90 2.09 1r21A8 ARG 96 HB3 0.05 0.03 -0.07 -0.04 1.80 1.76 1r21A8 ARG 96 HG2 0.03 0.05 -0.11 -0.04 1.67 1.61 1r21A8 ARG 96 HG3 0.04 -0.06 -0.34 -0.04 1.67 1.27 1r21A8 ARG 96 HD2 0.00 -0.02 -0.12 -0.04 3.22 3.04 1r21A8 ARG 96 HD3 0.00 -0.02 -0.12 -0.04 3.22 3.04 1r21A8 TYR 97 H 0.19 0.64 0.25 -0.55 8.29 8.83 1r21A8 TYR 97 HA 0.14 0.14 0.88 -0.75 4.56 4.97 1r21A8 TYR 97 HB2 0.12 -0.03 -0.07 -0.04 3.06 3.05 1r21A8 TYR 97 HB3 0.08 0.14 0.13 -0.04 2.98 3.29 1r21A8 TYR 97 HD2 0.10 0.03 -0.17 -0.04 7.15 7.06 1r21A8 TYR 97 HE2 0.08 0.17 -0.22 -0.04 6.85 6.84 1r21A8 GLU 98 H 0.29 0.50 0.23 -0.55 8.60 9.07 1r21A8 GLU 98 HA 0.21 0.03 1.00 -0.75 4.29 4.77 1r21A8 GLU 98 HB2 0.10 0.17 0.17 -0.04 2.09 2.49 1r21A8 GLU 98 HB3 0.16 -0.01 -0.05 -0.04 1.99 2.05 1r21A8 GLU 98 HG2 0.07 0.01 -0.09 -0.04 2.34 2.29 1r21A8 GLU 98 HG3 0.06 -0.06 -0.40 -0.04 2.34 1.89 1r21A8 ASN 99 H -0.17 0.13 0.11 -0.55 8.53 8.06 1r21A8 ASN 99 HA 0.04 0.20 1.03 -0.75 4.76 5.27 1r21A8 ASN 99 HB2 0.11 -0.06 -0.04 -0.04 2.88 2.85 1r21A8 ASN 99 HB3 -0.19 -0.06 0.24 -0.04 2.79 2.74 1r21A8 ASN 99 HD21 0.22 -0.10 -0.12 -0.04 7.03 6.98 1r21A8 ASN 99 HD22 0.09 0.03 -0.11 -0.04 7.74 7.71 1r21A8 GLU 100 H -0.05 0.24 0.06 -0.55 8.60 8.30 1r21A8 GLU 100 HA -0.16 0.05 0.20 -0.75 4.29 3.62 1r21A8 GLU 100 HB2 -0.01 0.12 0.11 -0.04 2.09 2.27 1r21A8 GLU 100 HB3 -0.03 -0.00 0.06 -0.04 1.99 1.98 1r21A8 GLU 100 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.26 1r21A8 GLU 100 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27