============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 14 1.000 1.040 -5.389 2.688 -99.200 -91.000 PHE 29 1.000 -15.270 1.332 0.019 -99.200 -91.000 TRP 45 1.040 -4.928 -0.825 -4.079 -99.200 -91.000 TRP6 45 1.020 -5.819 -0.868 -1.895 -99.200 -91.000 TYR 54 0.840 -14.058 -0.645 -11.090 -99.200 -91.000 HIS 67 0.900 -9.054 8.272 -2.175 -99.200 -91.000 HIS 76 0.900 -20.500 -7.381 -1.482 -99.200 -91.000 TYR 79 0.840 -11.972 -3.645 -2.195 -99.200 -91.000 TRP 95 1.040 -16.146 -9.396 4.500 -99.200 -91.000 TRP6 95 1.020 -16.461 -11.193 3.003 -99.200 -91.000 HIS 99 0.900 -24.260 -1.798 6.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yr3A9 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.60 2yr3A9 GLY 1 HA3 0.00 -0.07 0.17 -0.51 4.01 3.60 2yr3A9 SER 2 H 0.00 0.12 -0.01 -0.55 8.46 8.02 2yr3A9 SER 2 HA 0.00 0.21 0.93 -0.75 4.49 4.88 2yr3A9 SER 2 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 2yr3A9 SER 2 HB3 0.00 -0.01 0.11 -0.04 3.93 3.98 2yr3A9 SER 3 H 0.00 0.34 -0.05 -0.55 8.46 8.21 2yr3A9 SER 3 HA 0.00 0.01 0.45 -0.75 4.49 4.20 2yr3A9 SER 3 HB2 0.00 0.14 -0.24 -0.04 3.95 3.81 2yr3A9 SER 3 HB3 0.00 -0.01 -0.14 -0.04 3.93 3.73 2yr3A9 GLY 4 H 0.00 0.11 0.14 -0.55 8.43 8.14 2yr3A9 GLY 4 HA2 -0.00 0.17 0.77 -0.51 4.01 4.44 2yr3A9 GLY 4 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 2yr3A9 SER 5 H -0.00 0.24 0.20 -0.55 8.46 8.36 2yr3A9 SER 5 HA -0.00 0.14 0.69 -0.75 4.49 4.57 2yr3A9 SER 5 HB2 -0.00 0.02 -0.10 -0.04 3.95 3.83 2yr3A9 SER 5 HB3 -0.00 -0.00 -0.01 -0.04 3.93 3.88 2yr3A9 SER 6 H -0.00 0.17 0.10 -0.55 8.46 8.18 2yr3A9 SER 6 HA -0.00 0.10 0.65 -0.75 4.49 4.49 2yr3A9 SER 6 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2yr3A9 SER 6 HB3 -0.00 0.01 0.09 -0.04 3.93 3.98 2yr3A9 GLY 7 H -0.00 0.26 0.08 -0.55 8.43 8.23 2yr3A9 GLY 7 HA2 -0.00 0.15 0.87 -0.51 4.01 4.52 2yr3A9 GLY 7 HA3 -0.00 0.03 0.27 -0.51 4.01 3.80 2yr3A9 MET 8 H -0.00 0.10 -0.01 -0.55 8.47 8.01 2yr3A9 MET 8 HA -0.01 0.01 0.38 -0.75 4.52 4.15 2yr3A9 MET 8 HB2 -0.01 0.07 0.09 -0.04 2.15 2.26 2yr3A9 MET 8 HB3 -0.00 -0.04 0.09 -0.04 2.03 2.04 2yr3A9 MET 8 HG2 -0.01 0.02 -0.18 -0.04 2.63 2.42 2yr3A9 MET 8 HG3 -0.01 0.03 -0.07 -0.04 2.56 2.47 2yr3A9 MET 8 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2yr3A9 GLU 9 H -0.01 0.05 0.18 -0.55 8.60 8.28 2yr3A9 GLU 9 HA -0.01 0.14 0.72 -0.75 4.29 4.38 2yr3A9 GLU 9 HB2 -0.01 -0.09 0.10 -0.04 2.09 2.05 2yr3A9 GLU 9 HB3 -0.01 0.31 0.13 -0.04 1.99 2.38 2yr3A9 GLU 9 HG2 -0.01 -0.02 -0.21 -0.04 2.34 2.06 2yr3A9 GLU 9 HG3 -0.01 0.03 -0.10 -0.04 2.34 2.23 2yr3A9 VAL 10 H -0.02 0.34 0.29 -0.55 8.24 8.31 2yr3A9 VAL 10 HA -0.02 0.16 0.86 -0.75 4.13 4.38 2yr3A9 VAL 10 HB -0.03 0.07 0.04 -0.04 2.12 2.16 2yr3A9 VAL 10 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 2yr3A9 VAL 10 HG23 -0.02 -0.03 -0.14 -0.04 0.95 0.72 2yr3A9 ALA 11 H -0.03 0.12 0.13 -0.55 8.40 8.08 2yr3A9 ALA 11 HA -0.04 0.01 0.66 -0.75 4.34 4.21 2yr3A9 ALA 11 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 2yr3A9 PRO 12 HA -0.13 0.28 0.44 -0.51 4.44 4.52 2yr3A9 PRO 12 HB2 -0.25 0.13 -0.01 -0.04 2.28 2.11 2yr3A9 PRO 12 HB3 -0.13 0.02 -0.02 -0.04 2.02 1.85 2yr3A9 PRO 12 HG2 -0.11 -0.01 -0.16 -0.04 2.03 1.70 2yr3A9 PRO 12 HG3 -0.08 0.08 -0.30 -0.04 2.03 1.69 2yr3A9 PRO 12 HD2 -0.06 0.04 0.22 -0.04 3.68 3.84 2yr3A9 PRO 12 HD3 -0.06 0.02 0.22 -0.04 3.65 3.79 2yr3A9 SER 13 H -0.29 0.43 0.17 -0.55 8.46 8.23 2yr3A9 SER 13 HA -0.29 0.04 0.39 -0.75 4.49 3.88 2yr3A9 SER 13 HB2 -0.09 -0.02 -0.32 -0.04 3.95 3.47 2yr3A9 SER 13 HB3 -0.07 -0.02 -0.13 -0.04 3.93 3.68 2yr3A9 PHE 14 H -0.05 0.19 0.08 -0.55 8.34 8.02 2yr3A9 PHE 14 HA -0.02 0.29 1.07 -0.75 4.62 5.20 2yr3A9 PHE 14 HB2 -0.02 0.00 0.16 -0.04 3.15 3.25 2yr3A9 PHE 14 HB3 -0.03 -0.02 -0.05 -0.04 3.06 2.92 2yr3A9 PHE 14 HD2 -0.05 0.04 -0.11 -0.04 7.28 7.13 2yr3A9 PHE 14 HE2 -0.10 -0.06 -0.40 -0.04 7.38 6.78 2yr3A9 PHE 14 HZ -0.11 0.06 0.05 -0.04 7.32 7.27 2yr3A9 SER 15 H 0.08 0.36 0.13 -0.55 8.46 8.49 2yr3A9 SER 15 HA 0.04 0.09 0.46 -0.75 4.49 4.33 2yr3A9 SER 15 HB2 0.02 -0.01 0.00 -0.04 3.95 3.92 2yr3A9 SER 15 HB3 0.04 -0.03 0.01 -0.04 3.93 3.91 2yr3A9 SER 16 H 0.10 0.27 -0.02 -0.55 8.46 8.26 2yr3A9 SER 16 HA 0.04 0.24 0.89 -0.75 4.49 4.91 2yr3A9 SER 16 HB2 0.06 -0.21 0.19 -0.04 3.95 3.95 2yr3A9 SER 16 HB3 0.04 0.12 0.09 -0.04 3.93 4.13 2yr3A9 VAL 17 H 0.04 0.20 -0.11 -0.55 8.24 7.83 2yr3A9 VAL 17 HA -0.09 -0.04 0.36 -0.75 4.13 3.61 2yr3A9 VAL 17 HB -0.10 0.01 0.12 -0.04 2.12 2.11 2yr3A9 VAL 17 HG13 0.03 -0.01 0.05 -0.04 0.97 0.99 2yr3A9 VAL 17 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 2yr3A9 LEU 18 H -0.12 0.01 0.10 -0.55 8.37 7.81 2yr3A9 LEU 18 HA 0.01 0.15 0.38 -0.75 4.35 4.13 2yr3A9 LEU 18 HB2 -0.03 0.05 -0.09 -0.04 1.64 1.53 2yr3A9 LEU 18 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 2yr3A9 LEU 18 HG -0.06 -0.02 -0.07 -0.04 1.64 1.44 2yr3A9 LEU 18 HD13 -0.05 -0.01 -0.26 -0.04 0.93 0.57 2yr3A9 LEU 18 HD23 0.16 0.05 -0.23 -0.04 0.89 0.83 2yr3A9 LYS 19 H 0.01 0.19 0.18 -0.55 8.42 8.25 2yr3A9 LYS 19 HA 0.02 0.11 0.91 -0.75 4.32 4.61 2yr3A9 LYS 19 HB2 0.02 0.02 0.05 -0.04 1.87 1.92 2yr3A9 LYS 19 HB3 0.01 0.07 -0.01 -0.04 1.79 1.82 2yr3A9 LYS 19 HG2 0.01 -0.07 0.12 -0.04 1.46 1.48 2yr3A9 LYS 19 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 2yr3A9 LYS 19 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2yr3A9 LYS 19 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 2yr3A9 LYS 19 HE2 0.02 0.10 -0.03 -0.04 2.99 3.04 2yr3A9 LYS 19 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 2yr3A9 ASP 20 H 0.05 0.08 0.18 -0.55 8.40 8.16 2yr3A9 ASP 20 HA 0.12 0.23 0.52 -0.75 4.63 4.75 2yr3A9 ASP 20 HB2 0.06 -0.01 0.04 -0.04 2.71 2.76 2yr3A9 ASP 20 HB3 0.14 0.02 0.12 -0.04 2.70 2.94 2yr3A9 CYS 21 H 0.04 0.33 0.41 -0.55 8.50 8.73 2yr3A9 CYS 21 HA -0.01 0.13 0.76 -0.75 4.58 4.70 2yr3A9 CYS 21 HB2 -0.15 -0.06 0.02 -0.04 2.97 2.75 2yr3A9 CYS 21 HB3 -0.15 -0.01 0.04 -0.04 2.97 2.81 2yr3A9 ALA 22 H -0.03 0.23 0.23 -0.55 8.40 8.27 2yr3A9 ALA 22 HA -0.15 0.30 1.06 -0.75 4.34 4.79 2yr3A9 ALA 22 HB3 0.06 0.00 0.01 -0.04 1.41 1.44 2yr3A9 VAL 23 H -0.23 0.38 0.33 -0.55 8.24 8.17 2yr3A9 VAL 23 HA 0.08 0.14 0.70 -0.75 4.13 4.29 2yr3A9 VAL 23 HB -0.06 0.03 -0.33 -0.04 2.12 1.72 2yr3A9 VAL 23 HG13 0.08 0.03 -0.25 -0.04 0.97 0.78 2yr3A9 VAL 23 HG23 0.21 0.03 -0.09 -0.04 0.95 1.06 2yr3A9 ILE 24 H 0.11 0.17 0.16 -0.55 8.25 8.14 2yr3A9 ILE 24 HA 0.18 0.08 0.84 -0.75 4.18 4.52 2yr3A9 ILE 24 HB 0.08 -0.01 0.07 -0.04 1.89 1.99 2yr3A9 ILE 24 HG12 0.06 0.04 0.02 -0.04 1.49 1.57 2yr3A9 ILE 24 HG13 0.18 -0.07 -0.13 -0.04 1.21 1.15 2yr3A9 ILE 24 HG23 0.05 0.04 -0.12 -0.04 0.93 0.85 2yr3A9 ILE 24 HD13 0.01 0.02 -0.01 -0.04 0.88 0.87 2yr3A9 GLU 25 H 0.07 0.12 0.12 -0.55 8.60 8.35 2yr3A9 GLU 25 HA 0.03 0.29 0.42 -0.75 4.29 4.27 2yr3A9 GLU 25 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 2yr3A9 GLU 25 HB3 0.02 0.00 0.17 -0.04 1.99 2.15 2yr3A9 GLU 25 HG2 0.01 0.04 -0.13 -0.04 2.34 2.21 2yr3A9 GLU 25 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 2yr3A9 GLY 26 H 0.04 0.34 0.17 -0.55 8.43 8.43 2yr3A9 GLY 26 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 2yr3A9 GLY 26 HA3 0.02 0.19 0.81 -0.51 4.01 4.52 2yr3A9 GLN 27 H 0.05 0.60 -0.04 -0.55 8.47 8.54 2yr3A9 GLN 27 HA 0.03 0.13 0.58 -0.75 4.36 4.36 2yr3A9 GLN 27 HB2 0.09 0.13 0.21 -0.04 2.15 2.54 2yr3A9 GLN 27 HB3 0.08 0.03 0.23 -0.04 2.02 2.32 2yr3A9 GLN 27 HG2 0.04 0.05 0.04 -0.04 2.40 2.49 2yr3A9 GLN 27 HG3 0.05 0.01 -0.09 -0.04 2.39 2.32 2yr3A9 GLN 27 HE21 0.03 0.04 0.00 -0.04 6.97 7.00 2yr3A9 GLN 27 HE22 0.04 0.02 0.02 -0.04 7.69 7.74 2yr3A9 ASP 28 H 0.05 0.18 0.24 -0.55 8.40 8.32 2yr3A9 ASP 28 HA -0.06 0.28 1.03 -0.75 4.63 5.13 2yr3A9 ASP 28 HB2 -0.03 -0.01 -0.01 -0.04 2.71 2.62 2yr3A9 ASP 28 HB3 0.00 0.00 0.07 -0.04 2.70 2.73 2yr3A9 PHE 29 H -0.30 0.40 0.13 -0.55 8.34 8.02 2yr3A9 PHE 29 HA -0.05 0.06 0.54 -0.75 4.62 4.42 2yr3A9 PHE 29 HB2 -0.06 0.01 0.00 -0.04 3.15 3.06 2yr3A9 PHE 29 HB3 -0.03 0.08 -0.32 -0.04 3.06 2.76 2yr3A9 PHE 29 HD2 -0.09 -0.05 -0.40 -0.04 7.28 6.71 2yr3A9 PHE 29 HE2 -0.17 -0.02 -0.13 -0.04 7.38 7.01 2yr3A9 PHE 29 HZ 0.05 0.01 -0.14 -0.04 7.32 7.20 2yr3A9 VAL 30 H 0.03 0.22 0.04 -0.55 8.24 7.98 2yr3A9 VAL 30 HA -0.26 0.39 0.94 -0.75 4.13 4.44 2yr3A9 VAL 30 HB -0.47 -0.06 -0.12 -0.04 2.12 1.43 2yr3A9 VAL 30 HG13 -0.16 0.01 0.05 -0.04 0.97 0.82 2yr3A9 VAL 30 HG23 -0.95 -0.00 -0.44 -0.04 0.95 -0.48 2yr3A9 LEU 31 H -0.06 0.37 0.04 -0.55 8.37 8.18 2yr3A9 LEU 31 HA 0.00 0.04 0.38 -0.75 4.35 4.02 2yr3A9 LEU 31 HB2 -0.14 -0.04 0.10 -0.04 1.64 1.51 2yr3A9 LEU 31 HB3 0.11 0.04 -0.09 -0.04 1.64 1.66 2yr3A9 LEU 31 HG 0.02 -0.01 -0.05 -0.04 1.64 1.57 2yr3A9 LEU 31 HD13 -0.54 -0.00 -0.10 -0.04 0.93 0.25 2yr3A9 LEU 31 HD23 -0.11 0.00 -0.10 -0.04 0.89 0.64 2yr3A9 GLN 32 H 0.02 0.14 0.28 -0.55 8.47 8.36 2yr3A9 GLN 32 HA 0.06 0.23 0.96 -0.75 4.36 4.86 2yr3A9 GLN 32 HB2 -0.02 0.03 0.05 -0.04 2.15 2.17 2yr3A9 GLN 32 HB3 0.02 -0.04 0.13 -0.04 2.02 2.09 2yr3A9 GLN 32 HG2 0.05 0.05 -0.20 -0.04 2.40 2.26 2yr3A9 GLN 32 HG3 0.03 0.03 -0.03 -0.04 2.39 2.38 2yr3A9 GLN 32 HE21 0.03 0.04 -0.07 -0.04 6.97 6.93 2yr3A9 GLN 32 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.60 2yr3A9 CYS 33 H 0.13 0.64 0.28 -0.55 8.50 9.00 2yr3A9 CYS 33 HA 0.07 0.28 0.76 -0.75 4.58 4.92 2yr3A9 CYS 33 HB2 0.06 -0.02 -0.03 -0.04 2.97 2.94 2yr3A9 CYS 33 HB3 0.06 -0.02 -0.21 -0.04 2.97 2.76 2yr3A9 SER 34 H 0.09 0.36 0.17 -0.55 8.46 8.53 2yr3A9 SER 34 HA 0.08 0.22 1.00 -0.75 4.49 5.03 2yr3A9 SER 34 HB2 0.05 0.09 -0.04 -0.04 3.95 4.01 2yr3A9 SER 34 HB3 0.07 -0.26 0.15 -0.04 3.93 3.85 2yr3A9 VAL 35 H 0.07 0.70 0.27 -0.55 8.24 8.73 2yr3A9 VAL 35 HA 0.00 0.16 1.18 -0.75 4.13 4.72 2yr3A9 VAL 35 HB 0.04 0.04 0.15 -0.04 2.12 2.31 2yr3A9 VAL 35 HG13 -0.21 0.03 -0.06 -0.04 0.97 0.68 2yr3A9 VAL 35 HG23 0.28 -0.08 -0.35 -0.04 0.95 0.76 2yr3A9 ARG 36 H -0.08 0.45 0.29 -0.55 8.46 8.57 2yr3A9 ARG 36 HA -0.02 0.20 0.79 -0.75 4.34 4.55 2yr3A9 ARG 36 HB2 -0.05 0.00 0.03 -0.04 1.90 1.84 2yr3A9 ARG 36 HB3 -0.03 -0.06 0.11 -0.04 1.80 1.77 2yr3A9 ARG 36 HG2 -0.00 -0.07 -0.19 -0.04 1.67 1.37 2yr3A9 ARG 36 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.56 2yr3A9 ARG 36 HD2 -0.00 0.09 0.02 -0.04 3.22 3.28 2yr3A9 ARG 36 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 2yr3A9 GLY 37 H -0.03 0.12 0.08 -0.55 8.43 8.05 2yr3A9 GLY 37 HA2 -0.05 0.15 -0.00 -0.51 4.01 3.60 2yr3A9 GLY 37 HA3 -0.06 0.16 0.62 -0.51 4.01 4.21 2yr3A9 THR 38 H -0.03 0.45 -0.03 -0.55 8.28 8.12 2yr3A9 THR 38 HA -0.02 -0.09 0.39 -0.75 4.39 3.91 2yr3A9 THR 38 HB -0.02 -0.23 0.11 -0.04 4.32 4.13 2yr3A9 THR 38 HG23 -0.01 0.06 -0.06 -0.04 1.22 1.17 2yr3A9 PRO 39 HA -0.01 0.10 0.33 -0.51 4.44 4.34 2yr3A9 PRO 39 HB2 -0.01 0.12 0.03 -0.04 2.28 2.38 2yr3A9 PRO 39 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 2yr3A9 PRO 39 HG2 -0.01 -0.01 -0.00 -0.04 2.03 1.97 2yr3A9 PRO 39 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 2yr3A9 PRO 39 HD2 -0.01 -0.01 0.32 -0.04 3.68 3.93 2yr3A9 PRO 39 HD3 -0.01 0.11 0.22 -0.04 3.65 3.93 2yr3A9 VAL 40 H -0.00 0.07 0.06 -0.55 8.24 7.82 2yr3A9 VAL 40 HA -0.01 0.13 0.21 -0.75 4.13 3.70 2yr3A9 VAL 40 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 2yr3A9 VAL 40 HG13 0.01 0.04 -0.11 -0.04 0.97 0.88 2yr3A9 VAL 40 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 2yr3A9 PRO 41 HA -0.02 0.11 0.26 -0.51 4.44 4.28 2yr3A9 PRO 41 HB2 -0.05 -0.04 -0.16 -0.04 2.28 1.98 2yr3A9 PRO 41 HB3 -0.07 -0.06 -0.30 -0.04 2.02 1.55 2yr3A9 PRO 41 HG2 -0.04 -0.01 -0.18 -0.04 2.03 1.76 2yr3A9 PRO 41 HG3 -0.10 0.14 -0.12 -0.04 2.03 1.91 2yr3A9 PRO 41 HD2 -0.02 0.03 -0.00 -0.04 3.68 3.65 2yr3A9 PRO 41 HD3 -0.04 0.15 -0.13 -0.04 3.65 3.59 2yr3A9 ARG 42 H -0.01 0.47 0.30 -0.55 8.46 8.66 2yr3A9 ARG 42 HA 0.02 0.11 0.72 -0.75 4.34 4.43 2yr3A9 ARG 42 HB2 0.00 0.01 0.20 -0.04 1.90 2.08 2yr3A9 ARG 42 HB3 0.02 0.01 -0.06 -0.04 1.80 1.73 2yr3A9 ARG 42 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 2yr3A9 ARG 42 HG3 0.02 0.01 0.03 -0.04 1.67 1.68 2yr3A9 ARG 42 HD2 0.00 0.06 -0.14 -0.04 3.22 3.10 2yr3A9 ARG 42 HD3 -0.00 0.10 0.09 -0.04 3.22 3.36 2yr3A9 ILE 43 H 0.05 0.16 0.14 -0.55 8.25 8.05 2yr3A9 ILE 43 HA -0.01 0.25 0.83 -0.75 4.18 4.49 2yr3A9 ILE 43 HB 0.19 0.01 0.12 -0.04 1.89 2.16 2yr3A9 ILE 43 HG12 0.08 0.05 -0.01 -0.04 1.49 1.57 2yr3A9 ILE 43 HG13 0.14 -0.09 -0.10 -0.04 1.21 1.12 2yr3A9 ILE 43 HG23 0.27 -0.03 -0.19 -0.04 0.93 0.95 2yr3A9 ILE 43 HD13 0.05 0.06 -0.36 -0.04 0.88 0.59 2yr3A9 THR 44 H -0.10 0.47 0.20 -0.55 8.28 8.30 2yr3A9 THR 44 HA 0.12 0.17 0.98 -0.75 4.39 4.91 2yr3A9 THR 44 HB -0.02 -0.02 0.15 -0.04 4.32 4.39 2yr3A9 THR 44 HG23 0.04 0.00 -0.16 -0.04 1.22 1.06 2yr3A9 TRP 45 H 0.37 0.21 0.15 -0.55 7.97 8.15 2yr3A9 TRP 45 HA 0.04 0.34 0.91 -0.75 4.62 5.16 2yr3A9 TRP 45 HB2 0.02 0.01 0.12 -0.04 3.23 3.33 2yr3A9 TRP 45 HB3 0.09 -0.02 -0.05 -0.04 3.23 3.21 2yr3A9 TRP 45 HD1 0.02 0.08 -0.16 -0.04 7.22 7.12 2yr3A9 TRP 45 HE1 0.03 -0.01 -0.23 -0.04 10.20 9.95 2yr3A9 TRP 45 HE3 0.10 -0.03 -0.16 -0.04 7.59 7.46 2yr3A9 TRP 45 HZ2 0.00 -0.03 -0.50 -0.04 7.44 6.87 2yr3A9 TRP 45 HZ3 -0.11 -0.03 -0.18 -0.04 7.13 6.76 2yr3A9 TRP 45 HH2 -0.05 0.10 -0.29 -0.04 7.19 6.91 2yr3A9 LEU 46 H 0.15 0.32 0.33 -0.55 8.37 8.62 2yr3A9 LEU 46 HA 0.05 0.02 0.97 -0.75 4.35 4.64 2yr3A9 LEU 46 HB2 0.01 -0.06 -0.14 -0.04 1.64 1.41 2yr3A9 LEU 46 HB3 0.01 0.10 -0.73 -0.04 1.64 0.97 2yr3A9 LEU 46 HG 0.04 0.00 -0.62 -0.04 1.64 1.02 2yr3A9 LEU 46 HD13 -0.02 0.03 -0.08 -0.04 0.93 0.83 2yr3A9 LEU 46 HD23 0.01 0.03 -0.21 -0.04 0.89 0.68 2yr3A9 LEU 47 H -0.04 0.65 0.17 -0.55 8.37 8.60 2yr3A9 LEU 47 HA -0.23 0.24 0.97 -0.75 4.35 4.58 2yr3A9 LEU 47 HB2 -0.27 -0.07 -0.15 -0.04 1.64 1.11 2yr3A9 LEU 47 HB3 -0.14 0.04 0.05 -0.04 1.64 1.54 2yr3A9 LEU 47 HG -0.28 -0.02 -0.24 -0.04 1.64 1.06 2yr3A9 LEU 47 HD13 -1.09 -0.03 -0.22 -0.04 0.93 -0.46 2yr3A9 LEU 47 HD23 -0.14 0.02 -0.07 -0.04 0.89 0.66 2yr3A9 ASN 48 H -0.15 0.41 0.22 -0.55 8.53 8.46 2yr3A9 ASN 48 HA -0.08 0.01 0.37 -0.75 4.76 4.30 2yr3A9 ASN 48 HB2 -0.06 0.20 0.37 -0.04 2.88 3.36 2yr3A9 ASN 48 HB3 -0.06 -0.01 0.21 -0.04 2.79 2.89 2yr3A9 ASN 48 HD21 -0.10 0.09 -0.16 -0.04 7.03 6.82 2yr3A9 ASN 48 HD22 -0.05 0.03 -0.08 -0.04 7.74 7.60 2yr3A9 GLY 49 H -0.04 0.14 -0.21 -0.55 8.43 7.77 2yr3A9 GLY 49 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.72 2yr3A9 GLY 49 HA3 -0.01 0.14 0.51 -0.51 4.01 4.14 2yr3A9 GLN 50 H -0.03 0.24 -1.04 -0.55 8.47 7.09 2yr3A9 GLN 50 HA -0.00 0.17 0.75 -0.75 4.36 4.52 2yr3A9 GLN 50 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 2yr3A9 GLN 50 HB3 -0.00 -0.02 0.00 -0.04 2.02 1.95 2yr3A9 GLN 50 HG2 -0.02 0.06 0.06 -0.04 2.40 2.45 2yr3A9 GLN 50 HG3 -0.02 -0.01 -0.04 -0.04 2.39 2.28 2yr3A9 GLN 50 HE21 -0.00 0.03 0.04 -0.04 6.97 7.00 2yr3A9 GLN 50 HE22 0.02 -0.06 0.02 -0.04 7.69 7.63 2yr3A9 PRO 51 HA 0.03 0.09 0.54 -0.51 4.44 4.59 2yr3A9 PRO 51 HB2 0.03 0.06 -0.08 -0.04 2.28 2.25 2yr3A9 PRO 51 HB3 0.03 0.04 0.05 -0.04 2.02 2.09 2yr3A9 PRO 51 HG2 0.02 0.00 0.05 -0.04 2.03 2.06 2yr3A9 PRO 51 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 2yr3A9 PRO 51 HD2 0.01 0.08 0.22 -0.04 3.68 3.94 2yr3A9 PRO 51 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 2yr3A9 ILE 52 H 0.04 0.61 0.33 -0.55 8.25 8.68 2yr3A9 ILE 52 HA -0.14 0.10 0.71 -0.75 4.18 4.10 2yr3A9 ILE 52 HB -0.04 0.03 0.12 -0.04 1.89 1.95 2yr3A9 ILE 52 HG12 -0.12 0.07 -0.11 -0.04 1.49 1.29 2yr3A9 ILE 52 HG13 0.04 -0.02 -0.23 -0.04 1.21 0.96 2yr3A9 ILE 52 HG23 -0.61 -0.02 -0.29 -0.04 0.93 -0.04 2yr3A9 ILE 52 HD13 0.10 -0.00 -0.20 -0.04 0.88 0.74 2yr3A9 GLN 53 H -0.03 0.24 0.17 -0.55 8.47 8.30 2yr3A9 GLN 53 HA 0.02 0.13 0.47 -0.75 4.36 4.23 2yr3A9 GLN 53 HB2 0.06 0.05 0.10 -0.04 2.15 2.32 2yr3A9 GLN 53 HB3 0.16 -0.03 0.11 -0.04 2.02 2.23 2yr3A9 GLN 53 HG2 0.07 -0.00 -0.01 -0.04 2.40 2.42 2yr3A9 GLN 53 HG3 0.09 0.00 -0.15 -0.04 2.39 2.29 2yr3A9 GLN 53 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 2yr3A9 GLN 53 HE22 0.03 0.00 0.02 -0.04 7.69 7.70 2yr3A9 TYR 54 H -0.17 0.06 -0.15 -0.55 8.29 7.48 2yr3A9 TYR 54 HA -0.00 0.24 0.75 -0.75 4.56 4.79 2yr3A9 TYR 54 HB2 -0.02 0.02 0.17 -0.04 3.06 3.19 2yr3A9 TYR 54 HB3 -0.01 0.01 0.02 -0.04 2.98 2.97 2yr3A9 TYR 54 HD2 -0.01 -0.02 0.07 -0.04 7.15 7.15 2yr3A9 TYR 54 HE2 0.00 0.02 0.00 -0.04 6.85 6.84 2yr3A9 ALA 55 H -0.07 0.39 -0.66 -0.55 8.40 7.51 2yr3A9 ALA 55 HA -0.17 0.14 0.79 -0.75 4.34 4.35 2yr3A9 ALA 55 HB3 -0.10 0.07 0.08 -0.04 1.41 1.42 2yr3A9 ARG 56 H -0.08 0.28 0.02 -0.55 8.46 8.13 2yr3A9 ARG 56 HA -0.04 0.18 0.55 -0.75 4.34 4.28 2yr3A9 ARG 56 HB2 -0.06 0.02 0.16 -0.04 1.90 1.98 2yr3A9 ARG 56 HB3 -0.07 -0.01 0.20 -0.04 1.80 1.88 2yr3A9 ARG 56 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.63 2yr3A9 ARG 56 HG3 -0.01 -0.01 -0.11 -0.04 1.67 1.51 2yr3A9 ARG 56 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2yr3A9 ARG 56 HD3 -0.06 -0.02 0.03 -0.04 3.22 3.12 2yr3A9 SER 57 H -0.13 0.40 -0.60 -0.55 8.46 7.59 2yr3A9 SER 57 HA -0.25 0.07 0.63 -0.75 4.49 4.19 2yr3A9 SER 57 HB2 -0.12 0.02 -0.02 -0.04 3.95 3.79 2yr3A9 SER 57 HB3 -0.78 -0.11 0.01 -0.04 3.93 3.00 2yr3A9 THR 58 H 0.01 0.59 0.34 -0.55 8.28 8.67 2yr3A9 THR 58 HA 0.06 0.13 0.91 -0.75 4.39 4.74 2yr3A9 THR 58 HB 0.04 0.01 -0.04 -0.04 4.32 4.29 2yr3A9 THR 58 HG23 -0.02 0.05 -0.17 -0.04 1.22 1.04 2yr3A9 CYS 59 H 0.09 0.19 0.13 -0.55 8.50 8.36 2yr3A9 CYS 59 HA 0.11 0.38 0.77 -0.75 4.58 5.09 2yr3A9 CYS 59 HB2 0.09 -0.07 -0.27 -0.04 2.97 2.67 2yr3A9 CYS 59 HB3 0.14 -0.01 -0.09 -0.04 2.97 2.97 2yr3A9 GLU 60 H 0.07 0.57 0.08 -0.55 8.60 8.77 2yr3A9 GLU 60 HA 0.04 0.16 0.93 -0.75 4.29 4.67 2yr3A9 GLU 60 HB2 0.05 0.10 0.12 -0.04 2.09 2.32 2yr3A9 GLU 60 HB3 0.04 0.00 0.04 -0.04 1.99 2.02 2yr3A9 GLU 60 HG2 0.03 -0.01 0.00 -0.04 2.34 2.32 2yr3A9 GLU 60 HG3 0.04 0.08 -0.32 -0.04 2.34 2.10 2yr3A9 ALA 61 H 0.03 0.23 0.07 -0.55 8.40 8.19 2yr3A9 ALA 61 HA 0.02 0.06 0.33 -0.75 4.34 4.00 2yr3A9 ALA 61 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2yr3A9 GLY 62 H 0.04 0.02 -0.34 -0.55 8.43 7.59 2yr3A9 GLY 62 HA2 0.03 0.04 0.29 -0.51 4.01 3.86 2yr3A9 GLY 62 HA3 0.02 0.26 0.78 -0.51 4.01 4.57 2yr3A9 VAL 63 H 0.05 0.33 -0.59 -0.55 8.24 7.47 2yr3A9 VAL 63 HA 0.08 0.18 0.90 -0.75 4.13 4.54 2yr3A9 VAL 63 HB 0.06 0.00 0.29 -0.04 2.12 2.42 2yr3A9 VAL 63 HG13 0.06 0.00 -0.09 -0.04 0.97 0.90 2yr3A9 VAL 63 HG23 0.04 0.01 -0.02 -0.04 0.95 0.93 2yr3A9 ALA 64 H 0.14 0.25 0.12 -0.55 8.40 8.36 2yr3A9 ALA 64 HA 0.21 -0.01 0.42 -0.75 4.34 4.21 2yr3A9 ALA 64 HB3 0.31 0.01 -0.10 -0.04 1.41 1.59 2yr3A9 GLU 65 H 0.20 0.21 0.08 -0.55 8.60 8.55 2yr3A9 GLU 65 HA 0.05 0.43 0.87 -0.75 4.29 4.89 2yr3A9 GLU 65 HB2 0.03 0.10 0.10 -0.04 2.09 2.28 2yr3A9 GLU 65 HB3 -0.20 -0.09 -0.09 -0.04 1.99 1.56 2yr3A9 GLU 65 HG2 0.04 0.06 -0.15 -0.04 2.34 2.24 2yr3A9 GLU 65 HG3 0.07 0.17 -0.29 -0.04 2.34 2.24 2yr3A9 LEU 66 H -0.40 0.44 -0.04 -0.55 8.37 7.83 2yr3A9 LEU 66 HA -0.53 0.14 0.80 -0.75 4.35 4.01 2yr3A9 LEU 66 HB2 -2.59 0.02 -0.21 -0.04 1.64 -1.18 2yr3A9 LEU 66 HB3 -1.09 -0.04 0.09 -0.04 1.64 0.55 2yr3A9 LEU 66 HG -0.48 0.08 -0.34 -0.04 1.64 0.85 2yr3A9 LEU 66 HD13 -0.69 0.00 -0.13 -0.04 0.93 0.08 2yr3A9 LEU 66 HD23 -0.39 -0.01 -0.13 -0.04 0.89 0.32 2yr3A9 HIS 67 H 0.00 0.25 -0.05 -0.55 8.41 8.07 2yr3A9 HIS 67 HA -0.24 0.01 0.52 -0.75 4.63 4.17 2yr3A9 HIS 67 HB2 -0.15 0.05 0.10 -0.04 3.26 3.22 2yr3A9 HIS 67 HB3 -0.15 -0.02 -0.06 -0.04 3.20 2.93 2yr3A9 HIS 67 HD2 -0.08 -0.02 -0.07 -0.04 6.97 6.75 2yr3A9 HIS 67 HE1 -0.05 0.06 -0.06 -0.04 7.75 7.66 2yr3A9 ILE 68 H -0.51 0.57 0.26 -0.55 8.25 8.03 2yr3A9 ILE 68 HA -0.26 0.17 0.94 -0.75 4.18 4.28 2yr3A9 ILE 68 HB -2.26 0.02 0.20 -0.04 1.89 -0.20 2yr3A9 ILE 68 HG12 -0.44 0.09 -0.46 -0.04 1.49 0.64 2yr3A9 ILE 68 HG13 -0.16 -0.06 -0.11 -0.04 1.21 0.83 2yr3A9 ILE 68 HG23 -0.15 -0.01 -0.14 -0.04 0.93 0.60 2yr3A9 ILE 68 HD13 -0.09 0.03 -0.13 -0.04 0.88 0.64 2yr3A9 GLN 69 H -0.14 0.19 0.03 -0.55 8.47 8.01 2yr3A9 GLN 69 HA -0.12 0.07 0.73 -0.75 4.36 4.28 2yr3A9 GLN 69 HB2 -0.05 0.01 0.06 -0.04 2.15 2.13 2yr3A9 GLN 69 HB3 -0.07 -0.02 0.01 -0.04 2.02 1.90 2yr3A9 GLN 69 HG2 -0.06 -0.01 0.04 -0.04 2.40 2.34 2yr3A9 GLN 69 HG3 -0.04 0.05 -0.21 -0.04 2.39 2.14 2yr3A9 GLN 69 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 2yr3A9 GLN 69 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2yr3A9 ASP 70 H -0.03 0.19 0.06 -0.55 8.40 8.07 2yr3A9 ASP 70 HA -0.00 0.04 0.26 -0.75 4.63 4.18 2yr3A9 ASP 70 HB2 -0.03 0.07 -0.34 -0.04 2.71 2.37 2yr3A9 ASP 70 HB3 -0.01 -0.03 0.19 -0.04 2.70 2.80 2yr3A9 ALA 71 H 0.03 0.49 -0.14 -0.55 8.40 8.24 2yr3A9 ALA 71 HA 0.12 0.06 0.20 -0.75 4.34 3.96 2yr3A9 ALA 71 HB3 0.24 0.01 -0.09 -0.04 1.41 1.53 2yr3A9 LEU 72 H 0.07 0.20 0.30 -0.55 8.37 8.39 2yr3A9 LEU 72 HA 0.01 0.14 0.62 -0.75 4.35 4.38 2yr3A9 LEU 72 HB2 0.03 -0.04 0.09 -0.04 1.64 1.68 2yr3A9 LEU 72 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 2yr3A9 LEU 72 HG 0.00 0.31 0.15 -0.04 1.64 2.06 2yr3A9 LEU 72 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 2yr3A9 LEU 72 HD23 -0.00 -0.03 -0.08 -0.04 0.89 0.74 2yr3A9 PRO 73 HA -0.17 0.10 0.43 -0.51 4.44 4.29 2yr3A9 PRO 73 HB2 -0.07 0.06 0.12 -0.04 2.28 2.35 2yr3A9 PRO 73 HB3 -0.07 0.06 0.15 -0.04 2.02 2.11 2yr3A9 PRO 73 HG2 -0.02 0.05 0.01 -0.04 2.03 2.04 2yr3A9 PRO 73 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 2yr3A9 PRO 73 HD2 -0.01 0.10 0.21 -0.04 3.68 3.95 2yr3A9 PRO 73 HD3 -0.01 0.15 0.21 -0.04 3.65 3.96 2yr3A9 GLU 74 H 0.02 0.00 -0.79 -0.55 8.60 7.28 2yr3A9 GLU 74 HA 0.07 0.27 0.86 -0.75 4.29 4.74 2yr3A9 GLU 74 HB2 0.03 0.04 0.14 -0.04 2.09 2.26 2yr3A9 GLU 74 HB3 0.01 -0.02 -0.07 -0.04 1.99 1.87 2yr3A9 GLU 74 HG2 0.01 -0.07 -0.06 -0.04 2.34 2.19 2yr3A9 GLU 74 HG3 0.03 0.06 -0.26 -0.04 2.34 2.12 2yr3A9 ASP 75 H 0.10 0.21 -0.13 -0.55 8.40 8.03 2yr3A9 ASP 75 HA 0.09 0.23 0.88 -0.75 4.63 5.07 2yr3A9 ASP 75 HB2 0.10 -0.08 -0.03 -0.04 2.71 2.66 2yr3A9 ASP 75 HB3 0.16 0.01 -0.02 -0.04 2.70 2.82 2yr3A9 HIS 76 H 0.21 -0.01 0.01 -0.55 8.41 8.08 2yr3A9 HIS 76 HA -0.05 0.00 0.32 -0.75 4.63 4.15 2yr3A9 HIS 76 HB2 -0.20 0.19 0.01 -0.04 3.26 3.22 2yr3A9 HIS 76 HB3 -0.07 -0.04 0.04 -0.04 3.20 3.09 2yr3A9 HIS 76 HD2 -0.21 -0.07 0.15 -0.04 6.97 6.79 2yr3A9 HIS 76 HE1 -0.05 0.03 0.01 -0.04 7.75 7.70 2yr3A9 GLY 77 H -0.41 0.17 0.14 -0.55 8.43 7.78 2yr3A9 GLY 77 HA2 -0.81 0.07 0.35 -0.51 4.01 3.11 2yr3A9 GLY 77 HA3 -0.45 0.05 0.46 -0.51 4.01 3.56 2yr3A9 THR 78 H -0.33 0.14 0.13 -0.55 8.28 7.68 2yr3A9 THR 78 HA -0.12 0.32 1.16 -0.75 4.39 4.99 2yr3A9 THR 78 HB -0.05 -0.12 0.21 -0.04 4.32 4.32 2yr3A9 THR 78 HG23 0.09 0.04 -0.04 -0.04 1.22 1.27 2yr3A9 TYR 79 H 0.14 0.32 0.20 -0.55 8.29 8.40 2yr3A9 TYR 79 HA 0.06 0.31 0.74 -0.75 4.56 4.91 2yr3A9 TYR 79 HB2 0.10 -0.03 0.01 -0.04 3.06 3.09 2yr3A9 TYR 79 HB3 0.28 -0.01 -0.05 -0.04 2.98 3.15 2yr3A9 TYR 79 HD2 0.12 -0.01 -0.14 -0.04 7.15 7.08 2yr3A9 TYR 79 HE2 -0.00 -0.01 -0.14 -0.04 6.85 6.65 2yr3A9 THR 80 H 0.18 0.22 0.28 -0.55 8.28 8.41 2yr3A9 THR 80 HA -0.08 0.29 1.02 -0.75 4.39 4.87 2yr3A9 THR 80 HB -0.02 -0.05 0.14 -0.04 4.32 4.35 2yr3A9 THR 80 HG23 -0.06 0.02 -0.17 -0.04 1.22 0.97 2yr3A9 CYS 81 H -0.34 0.46 0.16 -0.55 8.50 8.23 2yr3A9 CYS 81 HA -0.78 0.22 0.84 -0.75 4.58 4.11 2yr3A9 CYS 81 HB2 -1.16 -0.04 -0.08 -0.04 2.97 1.65 2yr3A9 CYS 81 HB3 -0.64 -0.04 0.10 -0.04 2.97 2.36 2yr3A9 LEU 82 H -0.22 0.61 0.27 -0.55 8.37 8.48 2yr3A9 LEU 82 HA 0.07 0.08 0.90 -0.75 4.35 4.65 2yr3A9 LEU 82 HB2 -0.02 -0.04 0.03 -0.04 1.64 1.57 2yr3A9 LEU 82 HB3 -0.05 0.07 0.21 -0.04 1.64 1.84 2yr3A9 LEU 82 HG -0.01 -0.02 -0.22 -0.04 1.64 1.35 2yr3A9 LEU 82 HD13 0.02 0.01 -0.12 -0.04 0.93 0.80 2yr3A9 LEU 82 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 2yr3A9 ALA 83 H 0.16 0.65 0.33 -0.55 8.40 9.00 2yr3A9 ALA 83 HA -0.02 0.52 1.03 -0.75 4.34 5.11 2yr3A9 ALA 83 HB3 -0.15 -0.01 -0.05 -0.04 1.41 1.16 2yr3A9 GLU 84 H -0.03 0.30 0.24 -0.55 8.60 8.56 2yr3A9 GLU 84 HA -0.06 0.12 1.07 -0.75 4.29 4.66 2yr3A9 GLU 84 HB2 -0.02 0.21 0.21 -0.04 2.09 2.45 2yr3A9 GLU 84 HB3 -0.02 -0.08 -0.02 -0.04 1.99 1.83 2yr3A9 GLU 84 HG2 -0.01 -0.04 0.08 -0.04 2.34 2.32 2yr3A9 GLU 84 HG3 -0.01 0.05 -0.15 -0.04 2.34 2.18 2yr3A9 ASN 85 H -0.04 0.65 0.33 -0.55 8.53 8.92 2yr3A9 ASN 85 HA -0.02 0.20 0.83 -0.75 4.76 5.01 2yr3A9 ASN 85 HB2 -0.02 -0.02 0.03 -0.04 2.88 2.82 2yr3A9 ASN 85 HB3 -0.04 0.06 -0.23 -0.04 2.79 2.55 2yr3A9 ASN 85 HD21 -0.04 0.25 -0.21 -0.04 7.03 6.99 2yr3A9 ASN 85 HD22 -0.04 0.23 0.14 -0.04 7.74 8.03 2yr3A9 ALA 86 H -0.01 0.20 0.11 -0.55 8.40 8.14 2yr3A9 ALA 86 HA -0.01 0.09 0.38 -0.75 4.34 4.05 2yr3A9 ALA 86 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 2yr3A9 LEU 87 H -0.02 -0.11 -0.73 -0.55 8.37 6.96 2yr3A9 LEU 87 HA -0.02 0.16 0.77 -0.75 4.35 4.51 2yr3A9 LEU 87 HB2 -0.03 0.02 0.10 -0.04 1.64 1.69 2yr3A9 LEU 87 HB3 -0.03 -0.08 -0.12 -0.04 1.64 1.37 2yr3A9 LEU 87 HG -0.02 0.23 -0.19 -0.04 1.64 1.62 2yr3A9 LEU 87 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 2yr3A9 LEU 87 HD23 -0.01 -0.04 -0.16 -0.04 0.89 0.64 2yr3A9 GLY 88 H -0.04 0.00 0.14 -0.55 8.43 7.99 2yr3A9 GLY 88 HA2 -0.02 0.28 0.93 -0.51 4.01 4.68 2yr3A9 GLY 88 HA3 -0.04 -0.01 0.40 -0.51 4.01 3.85 2yr3A9 GLN 89 H -0.04 0.24 0.18 -0.55 8.47 8.31 2yr3A9 GLN 89 HA -0.05 0.05 0.81 -0.75 4.36 4.42 2yr3A9 GLN 89 HB2 -0.01 0.00 -0.01 -0.04 2.15 2.08 2yr3A9 GLN 89 HB3 -0.02 0.14 -0.16 -0.04 2.02 1.94 2yr3A9 GLN 89 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.31 2yr3A9 GLN 89 HG3 -0.01 -0.00 -0.03 -0.04 2.39 2.31 2yr3A9 GLN 89 HE21 -0.00 -0.00 -0.11 -0.04 6.97 6.81 2yr3A9 GLN 89 HE22 -0.00 -0.00 -0.07 -0.04 7.69 7.57 2yr3A9 VAL 90 H -0.07 0.57 0.22 -0.55 8.24 8.41 2yr3A9 VAL 90 HA 0.03 0.16 0.87 -0.75 4.13 4.43 2yr3A9 VAL 90 HB 0.06 -0.01 0.06 -0.04 2.12 2.19 2yr3A9 VAL 90 HG13 -0.09 0.02 -0.23 -0.04 0.97 0.62 2yr3A9 VAL 90 HG23 -0.77 -0.03 -0.13 -0.04 0.95 -0.03 2yr3A9 SER 91 H 0.19 0.25 0.20 -0.55 8.46 8.55 2yr3A9 SER 91 HA 0.24 0.22 0.91 -0.75 4.49 5.10 2yr3A9 SER 91 HB2 -0.00 0.02 -0.07 -0.04 3.95 3.86 2yr3A9 SER 91 HB3 0.05 0.02 -0.18 -0.04 3.93 3.78 2yr3A9 CYS 92 H -0.26 0.38 0.15 -0.55 8.50 8.22 2yr3A9 CYS 92 HA -0.16 0.16 0.86 -0.75 4.58 4.69 2yr3A9 CYS 92 HB2 -0.38 0.05 0.14 -0.04 2.97 2.74 2yr3A9 CYS 92 HB3 -0.86 0.02 -0.11 -0.04 2.97 1.98 2yr3A9 SER 93 H -0.10 0.18 0.20 -0.55 8.46 8.19 2yr3A9 SER 93 HA -0.05 0.34 1.12 -0.75 4.49 5.15 2yr3A9 SER 93 HB2 0.04 0.03 0.09 -0.04 3.95 4.06 2yr3A9 SER 93 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.83 2yr3A9 ALA 94 H 0.08 0.55 0.29 -0.55 8.40 8.77 2yr3A9 ALA 94 HA 0.09 0.13 0.57 -0.75 4.34 4.38 2yr3A9 ALA 94 HB3 0.07 -0.02 -0.26 -0.04 1.41 1.17 2yr3A9 TRP 95 H 0.23 0.17 0.07 -0.55 7.97 7.89 2yr3A9 TRP 95 HA 0.02 0.28 1.10 -0.75 4.62 5.26 2yr3A9 TRP 95 HB2 -0.01 0.02 0.01 -0.04 3.23 3.21 2yr3A9 TRP 95 HB3 -0.01 -0.06 0.16 -0.04 3.23 3.28 2yr3A9 TRP 95 HD1 -0.02 -0.07 -0.21 -0.04 7.22 6.88 2yr3A9 TRP 95 HE1 0.01 -0.03 -0.12 -0.04 10.20 10.01 2yr3A9 TRP 95 HE3 -0.03 -0.03 -0.01 -0.04 7.59 7.47 2yr3A9 TRP 95 HZ2 0.00 -0.01 -0.04 -0.04 7.44 7.35 2yr3A9 TRP 95 HZ3 -0.05 -0.02 -0.05 -0.04 7.13 6.96 2yr3A9 TRP 95 HH2 -0.05 -0.00 -0.03 -0.04 7.19 7.07 2yr3A9 VAL 96 H -0.61 0.47 0.26 -0.55 8.24 7.81 2yr3A9 VAL 96 HA -0.15 0.22 1.03 -0.75 4.13 4.48 2yr3A9 VAL 96 HB -0.01 -0.09 0.03 -0.04 2.12 2.00 2yr3A9 VAL 96 HG13 -0.45 0.02 -0.20 -0.04 0.97 0.30 2yr3A9 VAL 96 HG23 -0.10 -0.03 -0.37 -0.04 0.95 0.41 2yr3A9 THR 97 H -0.12 0.52 0.30 -0.55 8.28 8.43 2yr3A9 THR 97 HA 0.03 0.18 0.97 -0.75 4.39 4.81 2yr3A9 THR 97 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 2yr3A9 THR 97 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.14 2yr3A9 VAL 98 H -0.17 0.23 0.11 -0.55 8.24 7.86 2yr3A9 VAL 98 HA -0.17 0.23 0.98 -0.75 4.13 4.42 2yr3A9 VAL 98 HB -0.21 -0.01 0.04 -0.04 2.12 1.90 2yr3A9 VAL 98 HG13 -0.01 -0.02 -0.48 -0.04 0.97 0.41 2yr3A9 VAL 98 HG23 0.03 0.00 -0.33 -0.04 0.95 0.61 2yr3A9 HIS 99 H -0.30 0.69 0.22 -0.55 8.41 8.47 2yr3A9 HIS 99 HA -0.01 0.09 0.21 -0.75 4.63 4.16 2yr3A9 HIS 99 HB2 0.00 -0.10 0.17 -0.04 3.26 3.30 2yr3A9 HIS 99 HB3 0.00 0.02 0.10 -0.04 3.20 3.28 2yr3A9 HIS 99 HD2 0.01 -0.08 -0.40 -0.04 6.97 6.46 2yr3A9 HIS 99 HE1 0.03 0.02 -0.05 -0.04 7.75 7.70