============================================================================= 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 0.801 -4.559 3.067 -99.200 -91.000 PHE 29 1.000 -15.259 0.815 -0.110 -99.200 -91.000 TRP 45 1.040 -5.295 -0.892 -4.025 -99.200 -91.000 TRP6 45 1.020 -5.927 -1.111 -1.762 -99.200 -91.000 TYR 54 0.840 -13.579 -0.559 -11.682 -99.200 -91.000 HIS 67 0.900 -9.296 8.208 -1.708 -99.200 -91.000 HIS 76 0.900 -20.727 -7.998 -1.913 -99.200 -91.000 TYR 79 0.840 -12.071 -3.562 -2.727 -99.200 -91.000 TRP 95 1.040 -16.228 -9.093 4.724 -99.200 -91.000 TRP6 95 1.020 -17.241 -10.120 2.857 -99.200 -91.000 HIS 99 0.900 -24.100 -2.106 6.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yr3A12 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2yr3A12 GLY 1 HA3 -0.00 -0.03 0.17 -0.51 4.01 3.64 2yr3A12 SER 2 H -0.00 0.10 0.08 -0.55 8.46 8.09 2yr3A12 SER 2 HA -0.00 0.20 0.89 -0.75 4.49 4.82 2yr3A12 SER 2 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.87 2yr3A12 SER 2 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.90 2yr3A12 SER 3 H -0.00 0.12 0.09 -0.55 8.46 8.13 2yr3A12 SER 3 HA -0.00 0.01 0.38 -0.75 4.49 4.13 2yr3A12 SER 3 HB2 -0.00 -0.04 0.16 -0.04 3.95 4.03 2yr3A12 SER 3 HB3 -0.00 0.07 0.03 -0.04 3.93 4.00 2yr3A12 GLY 4 H -0.00 0.09 0.26 -0.55 8.43 8.23 2yr3A12 GLY 4 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 2yr3A12 GLY 4 HA3 -0.00 0.01 0.32 -0.51 4.01 3.82 2yr3A12 SER 5 H -0.00 0.06 0.15 -0.55 8.46 8.12 2yr3A12 SER 5 HA -0.00 0.14 0.73 -0.75 4.49 4.61 2yr3A12 SER 5 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 2yr3A12 SER 5 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 2yr3A12 SER 6 H -0.00 0.07 0.13 -0.55 8.46 8.11 2yr3A12 SER 6 HA -0.00 -0.02 0.35 -0.75 4.49 4.06 2yr3A12 SER 6 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 2yr3A12 SER 6 HB3 -0.00 0.01 -0.00 -0.04 3.93 3.89 2yr3A12 GLY 7 H -0.00 0.04 0.12 -0.55 8.43 8.04 2yr3A12 GLY 7 HA2 -0.00 -0.06 0.42 -0.51 4.01 3.86 2yr3A12 GLY 7 HA3 -0.00 0.12 0.68 -0.51 4.01 4.30 2yr3A12 MET 8 H -0.01 0.22 0.20 -0.55 8.47 8.33 2yr3A12 MET 8 HA -0.01 0.07 0.56 -0.75 4.52 4.38 2yr3A12 MET 8 HB2 -0.01 -0.07 0.11 -0.04 2.15 2.13 2yr3A12 MET 8 HB3 -0.01 0.17 -0.24 -0.04 2.03 1.92 2yr3A12 MET 8 HG2 -0.01 -0.12 -0.07 -0.04 2.63 2.39 2yr3A12 MET 8 HG3 -0.01 0.32 -0.18 -0.04 2.56 2.66 2yr3A12 MET 8 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 2yr3A12 GLU 9 H -0.01 0.08 0.10 -0.55 8.60 8.23 2yr3A12 GLU 9 HA -0.01 -0.01 0.27 -0.75 4.29 3.79 2yr3A12 GLU 9 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 2yr3A12 GLU 9 HB3 -0.02 0.30 0.17 -0.04 1.99 2.40 2yr3A12 GLU 9 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.30 2yr3A12 GLU 9 HG3 -0.01 -0.05 -0.06 -0.04 2.34 2.18 2yr3A12 VAL 10 H -0.02 0.56 0.34 -0.55 8.24 8.57 2yr3A12 VAL 10 HA -0.02 0.11 0.57 -0.75 4.13 4.04 2yr3A12 VAL 10 HB -0.03 0.05 0.04 -0.04 2.12 2.14 2yr3A12 VAL 10 HG13 -0.02 0.04 -0.01 -0.04 0.97 0.95 2yr3A12 VAL 10 HG23 -0.02 -0.03 -0.25 -0.04 0.95 0.60 2yr3A12 ALA 11 H -0.03 0.15 0.12 -0.55 8.40 8.10 2yr3A12 ALA 11 HA -0.04 0.02 0.74 -0.75 4.34 4.32 2yr3A12 ALA 11 HB3 -0.03 0.03 0.04 -0.04 1.41 1.42 2yr3A12 PRO 12 HA -0.13 0.32 0.58 -0.51 4.44 4.70 2yr3A12 PRO 12 HB2 -0.18 0.15 -0.03 -0.04 2.28 2.18 2yr3A12 PRO 12 HB3 -0.12 -0.01 -0.04 -0.04 2.02 1.81 2yr3A12 PRO 12 HG2 -0.07 -0.02 -0.17 -0.04 2.03 1.73 2yr3A12 PRO 12 HG3 -0.06 0.06 -0.25 -0.04 2.03 1.73 2yr3A12 PRO 12 HD2 -0.04 0.04 0.22 -0.04 3.68 3.85 2yr3A12 PRO 12 HD3 -0.05 0.06 0.22 -0.04 3.65 3.84 2yr3A12 SER 13 H -0.25 0.57 0.29 -0.55 8.46 8.52 2yr3A12 SER 13 HA -0.13 0.05 0.44 -0.75 4.49 4.10 2yr3A12 SER 13 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.88 2yr3A12 SER 13 HB3 -0.05 0.20 -0.23 -0.04 3.93 3.81 2yr3A12 PHE 14 H 0.08 0.21 0.11 -0.55 8.34 8.19 2yr3A12 PHE 14 HA -0.02 0.21 1.11 -0.75 4.62 5.16 2yr3A12 PHE 14 HB2 -0.02 0.01 0.13 -0.04 3.15 3.24 2yr3A12 PHE 14 HB3 -0.01 -0.03 -0.08 -0.04 3.06 2.89 2yr3A12 PHE 14 HD2 -0.03 0.05 -0.18 -0.04 7.28 7.08 2yr3A12 PHE 14 HE2 -0.09 -0.04 -0.33 -0.04 7.38 6.88 2yr3A12 PHE 14 HZ -0.16 0.07 -0.20 -0.04 7.32 6.99 2yr3A12 SER 15 H 0.08 0.38 0.21 -0.55 8.46 8.59 2yr3A12 SER 15 HA 0.05 0.10 0.54 -0.75 4.49 4.43 2yr3A12 SER 15 HB2 0.03 0.01 0.05 -0.04 3.95 4.00 2yr3A12 SER 15 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 2yr3A12 SER 16 H 0.12 0.25 0.02 -0.55 8.46 8.31 2yr3A12 SER 16 HA 0.05 0.21 0.89 -0.75 4.49 4.88 2yr3A12 SER 16 HB2 0.06 -0.15 0.21 -0.04 3.95 4.03 2yr3A12 SER 16 HB3 0.04 0.10 0.13 -0.04 3.93 4.16 2yr3A12 VAL 17 H 0.04 0.17 -0.11 -0.55 8.24 7.80 2yr3A12 VAL 17 HA -0.13 -0.04 0.31 -0.75 4.13 3.51 2yr3A12 VAL 17 HB -0.12 0.01 0.13 -0.04 2.12 2.09 2yr3A12 VAL 17 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 2yr3A12 VAL 17 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.86 2yr3A12 LEU 18 H -0.14 0.01 0.09 -0.55 8.37 7.78 2yr3A12 LEU 18 HA 0.01 0.16 0.47 -0.75 4.35 4.24 2yr3A12 LEU 18 HB2 -0.01 0.01 -0.12 -0.04 1.64 1.48 2yr3A12 LEU 18 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 2yr3A12 LEU 18 HG -0.04 -0.04 -0.09 -0.04 1.64 1.43 2yr3A12 LEU 18 HD13 0.09 -0.01 -0.22 -0.04 0.93 0.74 2yr3A12 LEU 18 HD23 0.17 0.05 -0.26 -0.04 0.89 0.81 2yr3A12 LYS 19 H 0.01 0.19 0.17 -0.55 8.42 8.24 2yr3A12 LYS 19 HA 0.02 0.14 0.87 -0.75 4.32 4.60 2yr3A12 LYS 19 HB2 0.02 -0.05 0.12 -0.04 1.87 1.92 2yr3A12 LYS 19 HB3 0.01 0.08 -0.09 -0.04 1.79 1.75 2yr3A12 LYS 19 HG2 0.01 -0.07 0.09 -0.04 1.46 1.45 2yr3A12 LYS 19 HG3 0.01 0.15 -0.08 -0.04 1.46 1.50 2yr3A12 LYS 19 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2yr3A12 LYS 19 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.63 2yr3A12 LYS 19 HE2 0.01 0.06 -0.07 -0.04 2.99 2.95 2yr3A12 LYS 19 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 2yr3A12 ASP 20 H 0.05 0.08 0.17 -0.55 8.40 8.15 2yr3A12 ASP 20 HA 0.08 0.21 0.47 -0.75 4.63 4.64 2yr3A12 ASP 20 HB2 0.18 0.03 0.09 -0.04 2.71 2.97 2yr3A12 ASP 20 HB3 0.12 -0.03 0.18 -0.04 2.70 2.93 2yr3A12 CYS 21 H -0.09 0.30 0.35 -0.55 8.50 8.52 2yr3A12 CYS 21 HA -0.06 0.15 0.83 -0.75 4.58 4.75 2yr3A12 CYS 21 HB2 -0.13 0.15 -0.13 -0.04 2.97 2.82 2yr3A12 CYS 21 HB3 -0.31 -0.09 -0.02 -0.04 2.97 2.51 2yr3A12 ALA 22 H -0.06 0.23 0.18 -0.55 8.40 8.20 2yr3A12 ALA 22 HA -0.21 0.28 1.09 -0.75 4.34 4.75 2yr3A12 ALA 22 HB3 0.09 0.00 0.01 -0.04 1.41 1.47 2yr3A12 VAL 23 H -0.22 0.54 0.36 -0.55 8.24 8.36 2yr3A12 VAL 23 HA 0.06 0.15 0.80 -0.75 4.13 4.39 2yr3A12 VAL 23 HB -0.11 -0.01 -0.28 -0.04 2.12 1.68 2yr3A12 VAL 23 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 2yr3A12 VAL 23 HG23 0.14 -0.02 -0.12 -0.04 0.95 0.91 2yr3A12 ILE 24 H 0.09 0.14 0.13 -0.55 8.25 8.05 2yr3A12 ILE 24 HA 0.15 0.16 0.80 -0.75 4.18 4.53 2yr3A12 ILE 24 HB 0.05 -0.04 0.07 -0.04 1.89 1.92 2yr3A12 ILE 24 HG12 0.04 0.05 -0.01 -0.04 1.49 1.53 2yr3A12 ILE 24 HG13 0.10 -0.08 -0.10 -0.04 1.21 1.09 2yr3A12 ILE 24 HG23 0.03 0.08 -0.07 -0.04 0.93 0.93 2yr3A12 ILE 24 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 2yr3A12 GLU 25 H 0.06 0.39 0.10 -0.55 8.60 8.60 2yr3A12 GLU 25 HA 0.03 0.30 0.40 -0.75 4.29 4.27 2yr3A12 GLU 25 HB2 0.02 0.06 0.11 -0.04 2.09 2.23 2yr3A12 GLU 25 HB3 0.02 -0.03 0.16 -0.04 1.99 2.10 2yr3A12 GLU 25 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.13 2yr3A12 GLU 25 HG3 0.01 0.04 0.03 -0.04 2.34 2.39 2yr3A12 GLY 26 H 0.03 0.40 0.10 -0.55 8.43 8.42 2yr3A12 GLY 26 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 2yr3A12 GLY 26 HA3 0.01 0.19 0.81 -0.51 4.01 4.51 2yr3A12 GLN 27 H 0.04 0.54 -0.25 -0.55 8.47 8.26 2yr3A12 GLN 27 HA 0.02 0.09 0.48 -0.75 4.36 4.20 2yr3A12 GLN 27 HB2 0.06 0.15 0.16 -0.04 2.15 2.48 2yr3A12 GLN 27 HB3 0.05 -0.00 0.14 -0.04 2.02 2.17 2yr3A12 GLN 27 HG2 0.03 0.04 -0.06 -0.04 2.40 2.37 2yr3A12 GLN 27 HG3 0.04 -0.05 0.07 -0.04 2.39 2.41 2yr3A12 GLN 27 HE21 0.02 0.02 -0.08 -0.04 6.97 6.88 2yr3A12 GLN 27 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2yr3A12 ASP 28 H 0.03 0.19 0.20 -0.55 8.40 8.27 2yr3A12 ASP 28 HA -0.06 0.27 1.05 -0.75 4.63 5.14 2yr3A12 ASP 28 HB2 -0.05 0.01 -0.12 -0.04 2.71 2.51 2yr3A12 ASP 28 HB3 -0.04 -0.04 0.01 -0.04 2.70 2.58 2yr3A12 PHE 29 H -0.33 0.53 0.19 -0.55 8.34 8.18 2yr3A12 PHE 29 HA -0.08 0.17 0.88 -0.75 4.62 4.84 2yr3A12 PHE 29 HB2 -0.11 0.03 -0.06 -0.04 3.15 2.97 2yr3A12 PHE 29 HB3 -0.08 -0.01 -0.23 -0.04 3.06 2.70 2yr3A12 PHE 29 HD2 -0.16 -0.01 -0.32 -0.04 7.28 6.75 2yr3A12 PHE 29 HE2 -0.34 -0.02 -0.12 -0.04 7.38 6.87 2yr3A12 PHE 29 HZ -0.21 0.00 -0.13 -0.04 7.32 6.94 2yr3A12 VAL 30 H -0.01 0.24 0.07 -0.55 8.24 7.98 2yr3A12 VAL 30 HA -0.36 0.41 1.04 -0.75 4.13 4.47 2yr3A12 VAL 30 HB -0.50 -0.08 -0.15 -0.04 2.12 1.35 2yr3A12 VAL 30 HG13 -0.14 0.01 0.02 -0.04 0.97 0.81 2yr3A12 VAL 30 HG23 -0.95 -0.00 -0.48 -0.04 0.95 -0.52 2yr3A12 LEU 31 H -0.25 0.40 0.11 -0.55 8.37 8.09 2yr3A12 LEU 31 HA -0.02 0.09 0.50 -0.75 4.35 4.16 2yr3A12 LEU 31 HB2 -0.23 -0.08 0.12 -0.04 1.64 1.41 2yr3A12 LEU 31 HB3 0.08 0.05 -0.05 -0.04 1.64 1.67 2yr3A12 LEU 31 HG -0.02 0.00 -0.04 -0.04 1.64 1.55 2yr3A12 LEU 31 HD13 -0.46 -0.01 -0.08 -0.04 0.93 0.35 2yr3A12 LEU 31 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.61 2yr3A12 GLN 32 H 0.00 0.21 0.27 -0.55 8.47 8.40 2yr3A12 GLN 32 HA 0.08 0.29 1.03 -0.75 4.36 5.00 2yr3A12 GLN 32 HB2 -0.03 -0.03 -0.03 -0.04 2.15 2.01 2yr3A12 GLN 32 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 2yr3A12 GLN 32 HG2 0.05 0.03 -0.27 -0.04 2.40 2.17 2yr3A12 GLN 32 HG3 0.04 0.05 -0.05 -0.04 2.39 2.39 2yr3A12 GLN 32 HE21 0.04 0.05 -0.08 -0.04 6.97 6.95 2yr3A12 GLN 32 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.59 2yr3A12 CYS 33 H 0.15 0.69 0.28 -0.55 8.50 9.07 2yr3A12 CYS 33 HA 0.08 0.22 0.73 -0.75 4.58 4.86 2yr3A12 CYS 33 HB2 0.11 0.04 -0.01 -0.04 2.97 3.07 2yr3A12 CYS 33 HB3 0.10 -0.00 -0.27 -0.04 2.97 2.75 2yr3A12 SER 34 H 0.12 0.29 0.16 -0.55 8.46 8.49 2yr3A12 SER 34 HA 0.08 0.30 1.13 -0.75 4.49 5.24 2yr3A12 SER 34 HB2 0.06 0.06 -0.00 -0.04 3.95 4.02 2yr3A12 SER 34 HB3 0.07 -0.15 0.17 -0.04 3.93 3.98 2yr3A12 VAL 35 H 0.03 0.64 0.26 -0.55 8.24 8.63 2yr3A12 VAL 35 HA -0.13 0.10 1.16 -0.75 4.13 4.50 2yr3A12 VAL 35 HB -0.39 -0.05 -0.13 -0.04 2.12 1.51 2yr3A12 VAL 35 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.85 2yr3A12 VAL 35 HG23 -0.52 0.06 -0.14 -0.04 0.95 0.31 2yr3A12 ARG 36 H -0.13 0.35 0.28 -0.55 8.46 8.41 2yr3A12 ARG 36 HA -0.06 0.18 0.80 -0.75 4.34 4.51 2yr3A12 ARG 36 HB2 -0.06 0.01 0.02 -0.04 1.90 1.83 2yr3A12 ARG 36 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.77 2yr3A12 ARG 36 HG2 -0.02 0.07 -0.09 -0.04 1.67 1.59 2yr3A12 ARG 36 HG3 -0.02 -0.07 -0.05 -0.04 1.67 1.48 2yr3A12 ARG 36 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.13 2yr3A12 ARG 36 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 2yr3A12 GLY 37 H -0.05 0.18 0.11 -0.55 8.43 8.12 2yr3A12 GLY 37 HA2 -0.06 0.15 -0.06 -0.51 4.01 3.53 2yr3A12 GLY 37 HA3 -0.08 0.10 0.35 -0.51 4.01 3.87 2yr3A12 THR 38 H -0.04 0.42 -0.08 -0.55 8.28 8.03 2yr3A12 THR 38 HA -0.02 -0.10 0.38 -0.75 4.39 3.89 2yr3A12 THR 38 HB -0.02 -0.20 0.10 -0.04 4.32 4.15 2yr3A12 THR 38 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 2yr3A12 PRO 39 HA -0.02 0.09 0.32 -0.51 4.44 4.32 2yr3A12 PRO 39 HB2 -0.01 0.12 0.03 -0.04 2.28 2.37 2yr3A12 PRO 39 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2yr3A12 PRO 39 HG2 -0.02 0.01 0.00 -0.04 2.03 1.99 2yr3A12 PRO 39 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 2yr3A12 PRO 39 HD2 -0.02 -0.02 0.36 -0.04 3.68 3.96 2yr3A12 PRO 39 HD3 -0.01 0.10 0.25 -0.04 3.65 3.94 2yr3A12 VAL 40 H -0.01 0.07 0.06 -0.55 8.24 7.81 2yr3A12 VAL 40 HA -0.03 0.13 0.22 -0.75 4.13 3.70 2yr3A12 VAL 40 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 2yr3A12 VAL 40 HG13 -0.01 0.06 -0.15 -0.04 0.97 0.83 2yr3A12 VAL 40 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94 2yr3A12 PRO 41 HA -0.04 0.15 0.28 -0.51 4.44 4.32 2yr3A12 PRO 41 HB2 -0.09 -0.06 -0.26 -0.04 2.28 1.82 2yr3A12 PRO 41 HB3 -0.08 -0.03 -0.36 -0.04 2.02 1.50 2yr3A12 PRO 41 HG2 -0.10 -0.01 -0.15 -0.04 2.03 1.72 2yr3A12 PRO 41 HG3 -0.15 0.08 -0.19 -0.04 2.03 1.74 2yr3A12 PRO 41 HD2 -0.06 0.03 0.01 -0.04 3.68 3.63 2yr3A12 PRO 41 HD3 -0.07 0.15 -0.11 -0.04 3.65 3.58 2yr3A12 ARG 42 H -0.03 0.46 0.28 -0.55 8.46 8.62 2yr3A12 ARG 42 HA -0.01 0.03 0.48 -0.75 4.34 4.08 2yr3A12 ARG 42 HB2 -0.02 -0.00 0.21 -0.04 1.90 2.05 2yr3A12 ARG 42 HB3 -0.01 0.01 -0.05 -0.04 1.80 1.71 2yr3A12 ARG 42 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.63 2yr3A12 ARG 42 HG3 -0.00 0.01 0.04 -0.04 1.67 1.67 2yr3A12 ARG 42 HD2 -0.01 0.03 0.07 -0.04 3.22 3.27 2yr3A12 ARG 42 HD3 -0.01 0.07 0.12 -0.04 3.22 3.36 2yr3A12 ILE 43 H 0.01 0.13 0.16 -0.55 8.25 8.00 2yr3A12 ILE 43 HA -0.09 0.22 0.74 -0.75 4.18 4.30 2yr3A12 ILE 43 HB 0.08 -0.02 0.13 -0.04 1.89 2.04 2yr3A12 ILE 43 HG12 0.02 0.10 0.01 -0.04 1.49 1.58 2yr3A12 ILE 43 HG13 0.06 -0.12 -0.09 -0.04 1.21 1.02 2yr3A12 ILE 43 HG23 0.03 -0.03 -0.19 -0.04 0.93 0.69 2yr3A12 ILE 43 HD13 -0.04 0.02 -0.34 -0.04 0.88 0.49 2yr3A12 THR 44 H -0.15 0.45 0.22 -0.55 8.28 8.25 2yr3A12 THR 44 HA 0.06 0.16 0.96 -0.75 4.39 4.82 2yr3A12 THR 44 HB -0.04 -0.01 0.10 -0.04 4.32 4.34 2yr3A12 THR 44 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.13 2yr3A12 TRP 45 H 0.30 0.19 0.17 -0.55 7.97 8.08 2yr3A12 TRP 45 HA 0.05 0.36 0.96 -0.75 4.62 5.23 2yr3A12 TRP 45 HB2 0.03 -0.02 0.13 -0.04 3.23 3.33 2yr3A12 TRP 45 HB3 0.13 -0.01 -0.05 -0.04 3.23 3.26 2yr3A12 TRP 45 HD1 0.03 0.06 -0.10 -0.04 7.22 7.17 2yr3A12 TRP 45 HE1 0.04 -0.02 -0.22 -0.04 10.20 9.95 2yr3A12 TRP 45 HE3 0.19 -0.05 -0.18 -0.04 7.59 7.52 2yr3A12 TRP 45 HZ2 0.03 -0.03 -0.41 -0.04 7.44 6.99 2yr3A12 TRP 45 HZ3 0.00 -0.00 -0.18 -0.04 7.13 6.91 2yr3A12 TRP 45 HH2 -0.01 0.10 -0.23 -0.04 7.19 7.01 2yr3A12 LEU 46 H 0.14 0.63 0.40 -0.55 8.37 9.00 2yr3A12 LEU 46 HA 0.04 0.22 0.97 -0.75 4.35 4.83 2yr3A12 LEU 46 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 2yr3A12 LEU 46 HB3 0.01 -0.03 -0.15 -0.04 1.64 1.43 2yr3A12 LEU 46 HG 0.02 -0.02 -0.40 -0.04 1.64 1.20 2yr3A12 LEU 46 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2yr3A12 LEU 46 HD23 0.01 -0.00 -0.25 -0.04 0.89 0.61 2yr3A12 LEU 47 H -0.05 0.74 0.28 -0.55 8.37 8.79 2yr3A12 LEU 47 HA -0.23 0.30 0.97 -0.75 4.35 4.63 2yr3A12 LEU 47 HB2 -0.70 -0.05 -0.12 -0.04 1.64 0.73 2yr3A12 LEU 47 HB3 -0.21 0.05 0.05 -0.04 1.64 1.48 2yr3A12 LEU 47 HG -0.20 0.05 -0.35 -0.04 1.64 1.10 2yr3A12 LEU 47 HD13 -0.78 0.00 -0.14 -0.04 0.93 -0.02 2yr3A12 LEU 47 HD23 -0.10 0.05 -0.08 -0.04 0.89 0.72 2yr3A12 ASN 48 H -0.12 0.15 0.19 -0.55 8.53 8.19 2yr3A12 ASN 48 HA -0.04 0.01 0.35 -0.75 4.76 4.33 2yr3A12 ASN 48 HB2 -0.05 0.10 -0.37 -0.04 2.88 2.52 2yr3A12 ASN 48 HB3 -0.02 0.03 0.22 -0.04 2.79 2.97 2yr3A12 ASN 48 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.87 2yr3A12 ASN 48 HD22 -0.05 0.18 -0.02 -0.04 7.74 7.81 2yr3A12 GLY 49 H -0.03 0.05 -0.51 -0.55 8.43 7.39 2yr3A12 GLY 49 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.63 2yr3A12 GLY 49 HA3 -0.00 0.09 0.42 -0.51 4.01 4.01 2yr3A12 GLN 50 H -0.02 0.23 -0.30 -0.55 8.47 7.83 2yr3A12 GLN 50 HA 0.00 0.14 0.70 -0.75 4.36 4.46 2yr3A12 GLN 50 HB2 0.01 -0.01 0.07 -0.04 2.15 2.17 2yr3A12 GLN 50 HB3 -0.00 0.06 -0.30 -0.04 2.02 1.73 2yr3A12 GLN 50 HG2 -0.02 0.13 0.01 -0.04 2.40 2.48 2yr3A12 GLN 50 HG3 0.01 0.07 -0.27 -0.04 2.39 2.15 2yr3A12 GLN 50 HE21 0.05 -0.08 -0.08 -0.04 6.97 6.82 2yr3A12 GLN 50 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 2yr3A12 PRO 51 HA 0.02 0.11 0.56 -0.51 4.44 4.61 2yr3A12 PRO 51 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2yr3A12 PRO 51 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 2yr3A12 PRO 51 HG2 0.01 0.01 0.10 -0.04 2.03 2.12 2yr3A12 PRO 51 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 2yr3A12 PRO 51 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 2yr3A12 PRO 51 HD3 0.01 0.14 0.14 -0.04 3.65 3.89 2yr3A12 ILE 52 H 0.01 0.40 0.35 -0.55 8.25 8.46 2yr3A12 ILE 52 HA -0.18 0.10 0.75 -0.75 4.18 4.10 2yr3A12 ILE 52 HB -0.09 -0.02 0.17 -0.04 1.89 1.91 2yr3A12 ILE 52 HG12 -0.16 0.05 -0.03 -0.04 1.49 1.31 2yr3A12 ILE 52 HG13 -0.03 0.10 0.13 -0.04 1.21 1.37 2yr3A12 ILE 52 HG23 -0.71 -0.06 -0.06 -0.04 0.93 0.06 2yr3A12 ILE 52 HD13 0.07 -0.04 -0.17 -0.04 0.88 0.70 2yr3A12 GLN 53 H -0.13 0.15 0.23 -0.55 8.47 8.18 2yr3A12 GLN 53 HA -0.01 0.23 0.82 -0.75 4.36 4.65 2yr3A12 GLN 53 HB2 0.05 0.04 0.08 -0.04 2.15 2.28 2yr3A12 GLN 53 HB3 0.04 0.06 0.06 -0.04 2.02 2.13 2yr3A12 GLN 53 HG2 0.20 -0.04 0.14 -0.04 2.40 2.66 2yr3A12 GLN 53 HG3 0.20 0.05 -0.14 -0.04 2.39 2.46 2yr3A12 GLN 53 HE21 0.07 0.03 0.03 -0.04 6.97 7.06 2yr3A12 GLN 53 HE22 0.06 0.00 0.01 -0.04 7.69 7.72 2yr3A12 TYR 54 H -0.21 0.01 0.12 -0.55 8.29 7.65 2yr3A12 TYR 54 HA 0.00 0.22 0.63 -0.75 4.56 4.66 2yr3A12 TYR 54 HB2 -0.01 0.04 0.15 -0.04 3.06 3.20 2yr3A12 TYR 54 HB3 -0.00 0.01 0.08 -0.04 2.98 3.03 2yr3A12 TYR 54 HD2 -0.01 -0.00 -0.02 -0.04 7.15 7.08 2yr3A12 TYR 54 HE2 0.00 0.03 -0.02 -0.04 6.85 6.83 2yr3A12 ALA 55 H -0.23 -0.01 -0.77 -0.55 8.40 6.85 2yr3A12 ALA 55 HA -0.17 0.05 0.38 -0.75 4.34 3.84 2yr3A12 ALA 55 HB3 -0.12 0.01 -0.02 -0.04 1.41 1.23 2yr3A12 ARG 56 H -0.12 0.13 0.11 -0.55 8.46 8.02 2yr3A12 ARG 56 HA -0.02 0.27 0.84 -0.75 4.34 4.68 2yr3A12 ARG 56 HB2 -0.04 0.06 0.13 -0.04 1.90 2.00 2yr3A12 ARG 56 HB3 -0.04 -0.11 0.24 -0.04 1.80 1.85 2yr3A12 ARG 56 HG2 -0.04 0.05 0.10 -0.04 1.67 1.74 2yr3A12 ARG 56 HG3 -0.04 0.03 0.04 -0.04 1.67 1.66 2yr3A12 ARG 56 HD2 -0.16 -0.07 0.07 -0.04 3.22 3.02 2yr3A12 ARG 56 HD3 -0.11 -0.00 0.02 -0.04 3.22 3.08 2yr3A12 SER 57 H -0.05 0.06 -0.40 -0.55 8.46 7.53 2yr3A12 SER 57 HA -0.07 0.13 0.49 -0.75 4.49 4.29 2yr3A12 SER 57 HB2 0.49 -0.03 -0.07 -0.04 3.95 4.29 2yr3A12 SER 57 HB3 0.14 -0.09 0.01 -0.04 3.93 3.95 2yr3A12 THR 58 H 0.16 0.50 0.34 -0.55 8.28 8.72 2yr3A12 THR 58 HA 0.09 0.09 0.79 -0.75 4.39 4.60 2yr3A12 THR 58 HB 0.07 -0.04 -0.01 -0.04 4.32 4.30 2yr3A12 THR 58 HG23 0.02 0.10 -0.08 -0.04 1.22 1.22 2yr3A12 CYS 59 H 0.09 0.20 0.09 -0.55 8.50 8.34 2yr3A12 CYS 59 HA 0.11 0.31 0.72 -0.75 4.58 4.96 2yr3A12 CYS 59 HB2 0.06 -0.06 -0.11 -0.04 2.97 2.82 2yr3A12 CYS 59 HB3 0.10 -0.01 -0.05 -0.04 2.97 2.98 2yr3A12 GLU 60 H 0.07 0.52 0.15 -0.55 8.60 8.79 2yr3A12 GLU 60 HA 0.03 0.15 0.95 -0.75 4.29 4.66 2yr3A12 GLU 60 HB2 0.05 0.10 0.07 -0.04 2.09 2.26 2yr3A12 GLU 60 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 2yr3A12 GLU 60 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 2yr3A12 GLU 60 HG3 0.04 0.08 -0.29 -0.04 2.34 2.13 2yr3A12 ALA 61 H 0.02 0.20 0.11 -0.55 8.40 8.18 2yr3A12 ALA 61 HA 0.01 0.04 0.32 -0.75 4.34 3.96 2yr3A12 ALA 61 HB3 0.02 0.04 -0.02 -0.04 1.41 1.40 2yr3A12 GLY 62 H 0.02 -0.01 -0.35 -0.55 8.43 7.55 2yr3A12 GLY 62 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 2yr3A12 GLY 62 HA3 -0.00 0.15 0.54 -0.51 4.01 4.19 2yr3A12 VAL 63 H 0.05 -0.07 -0.34 -0.55 8.24 7.32 2yr3A12 VAL 63 HA 0.07 0.23 1.09 -0.75 4.13 4.77 2yr3A12 VAL 63 HB 0.06 0.01 0.25 -0.04 2.12 2.39 2yr3A12 VAL 63 HG13 0.07 0.00 -0.10 -0.04 0.97 0.90 2yr3A12 VAL 63 HG23 0.04 0.02 -0.18 -0.04 0.95 0.79 2yr3A12 ALA 64 H 0.12 0.17 0.01 -0.55 8.40 8.15 2yr3A12 ALA 64 HA 0.21 0.01 0.41 -0.75 4.34 4.22 2yr3A12 ALA 64 HB3 0.22 -0.00 -0.08 -0.04 1.41 1.51 2yr3A12 GLU 65 H 0.27 0.18 0.18 -0.55 8.60 8.68 2yr3A12 GLU 65 HA 0.08 0.40 0.84 -0.75 4.29 4.85 2yr3A12 GLU 65 HB2 0.10 0.02 0.10 -0.04 2.09 2.26 2yr3A12 GLU 65 HB3 -0.13 -0.06 -0.10 -0.04 1.99 1.66 2yr3A12 GLU 65 HG2 0.09 0.14 -0.57 -0.04 2.34 1.96 2yr3A12 GLU 65 HG3 0.10 0.29 -0.14 -0.04 2.34 2.55 2yr3A12 LEU 66 H -0.38 0.49 0.03 -0.55 8.37 7.97 2yr3A12 LEU 66 HA -0.35 0.20 0.81 -0.75 4.35 4.25 2yr3A12 LEU 66 HB2 -2.14 -0.01 -0.14 -0.04 1.64 -0.69 2yr3A12 LEU 66 HB3 -1.42 -0.01 0.11 -0.04 1.64 0.28 2yr3A12 LEU 66 HG -0.54 0.09 -0.39 -0.04 1.64 0.75 2yr3A12 LEU 66 HD13 -0.55 -0.02 -0.08 -0.04 0.93 0.24 2yr3A12 LEU 66 HD23 -0.66 -0.00 -0.11 -0.04 0.89 0.08 2yr3A12 HIS 67 H 0.03 0.32 -0.04 -0.55 8.41 8.18 2yr3A12 HIS 67 HA -0.28 0.06 0.60 -0.75 4.63 4.26 2yr3A12 HIS 67 HB2 -0.14 0.05 0.08 -0.04 3.26 3.20 2yr3A12 HIS 67 HB3 -0.15 -0.02 -0.09 -0.04 3.20 2.90 2yr3A12 HIS 67 HD2 -0.11 0.15 -0.10 -0.04 6.97 6.87 2yr3A12 HIS 67 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.60 2yr3A12 ILE 68 H -0.50 0.46 0.12 -0.55 8.25 7.78 2yr3A12 ILE 68 HA -0.23 0.16 0.93 -0.75 4.18 4.29 2yr3A12 ILE 68 HB -1.62 0.04 0.19 -0.04 1.89 0.46 2yr3A12 ILE 68 HG12 -0.56 0.02 -0.46 -0.04 1.49 0.44 2yr3A12 ILE 68 HG13 -0.38 -0.04 -0.12 -0.04 1.21 0.63 2yr3A12 ILE 68 HG23 -0.15 -0.00 -0.15 -0.04 0.93 0.58 2yr3A12 ILE 68 HD13 -0.12 0.04 -0.11 -0.04 0.88 0.64 2yr3A12 GLN 69 H -0.12 0.19 0.02 -0.55 8.47 8.01 2yr3A12 GLN 69 HA -0.10 0.05 0.63 -0.75 4.36 4.19 2yr3A12 GLN 69 HB2 -0.04 0.01 0.05 -0.04 2.15 2.13 2yr3A12 GLN 69 HB3 -0.06 -0.01 0.01 -0.04 2.02 1.92 2yr3A12 GLN 69 HG2 -0.05 0.01 0.02 -0.04 2.40 2.35 2yr3A12 GLN 69 HG3 -0.04 0.03 -0.18 -0.04 2.39 2.17 2yr3A12 GLN 69 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 2yr3A12 GLN 69 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.60 2yr3A12 ASP 70 H -0.03 0.20 0.05 -0.55 8.40 8.07 2yr3A12 ASP 70 HA -0.00 0.10 0.29 -0.75 4.63 4.26 2yr3A12 ASP 70 HB2 -0.02 0.10 -0.36 -0.04 2.71 2.38 2yr3A12 ASP 70 HB3 -0.01 -0.05 0.22 -0.04 2.70 2.82 2yr3A12 ALA 71 H 0.02 0.54 -0.11 -0.55 8.40 8.31 2yr3A12 ALA 71 HA 0.10 0.03 0.23 -0.75 4.34 3.95 2yr3A12 ALA 71 HB3 0.23 0.03 -0.04 -0.04 1.41 1.58 2yr3A12 LEU 72 H 0.06 0.20 0.33 -0.55 8.37 8.42 2yr3A12 LEU 72 HA 0.02 0.13 0.56 -0.75 4.35 4.32 2yr3A12 LEU 72 HB2 0.04 0.00 0.16 -0.04 1.64 1.80 2yr3A12 LEU 72 HB3 0.02 -0.14 0.11 -0.04 1.64 1.59 2yr3A12 LEU 72 HG 0.01 0.25 0.08 -0.04 1.64 1.94 2yr3A12 LEU 72 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 2yr3A12 LEU 72 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2yr3A12 PRO 73 HA -0.09 0.14 0.46 -0.51 4.44 4.44 2yr3A12 PRO 73 HB2 -0.06 0.06 0.07 -0.04 2.28 2.30 2yr3A12 PRO 73 HB3 -0.05 0.06 0.16 -0.04 2.02 2.15 2yr3A12 PRO 73 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 2yr3A12 PRO 73 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2yr3A12 PRO 73 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 2yr3A12 PRO 73 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 2yr3A12 GLU 74 H 0.03 0.04 -0.41 -0.55 8.60 7.72 2yr3A12 GLU 74 HA 0.11 0.25 0.79 -0.75 4.29 4.68 2yr3A12 GLU 74 HB2 0.05 0.05 0.11 -0.04 2.09 2.26 2yr3A12 GLU 74 HB3 0.03 -0.01 0.00 -0.04 1.99 1.98 2yr3A12 GLU 74 HG2 0.03 -0.11 -0.02 -0.04 2.34 2.20 2yr3A12 GLU 74 HG3 0.04 0.06 -0.25 -0.04 2.34 2.15 2yr3A12 ASP 75 H 0.10 0.20 -0.35 -0.55 8.40 7.80 2yr3A12 ASP 75 HA 0.10 0.16 0.66 -0.75 4.63 4.79 2yr3A12 ASP 75 HB2 0.10 -0.02 0.03 -0.04 2.71 2.79 2yr3A12 ASP 75 HB3 0.13 0.12 0.10 -0.04 2.70 3.01 2yr3A12 HIS 76 H 0.22 0.07 -0.16 -0.55 8.41 8.00 2yr3A12 HIS 76 HA -0.05 -0.05 0.22 -0.75 4.63 3.99 2yr3A12 HIS 76 HB2 -0.30 0.04 0.04 -0.04 3.26 3.01 2yr3A12 HIS 76 HB3 -0.10 -0.01 0.08 -0.04 3.20 3.13 2yr3A12 HIS 76 HD2 -0.15 -0.01 0.05 -0.04 6.97 6.82 2yr3A12 HIS 76 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.72 2yr3A12 GLY 77 H -0.32 0.15 0.15 -0.55 8.43 7.86 2yr3A12 GLY 77 HA2 -0.36 0.08 0.36 -0.51 4.01 3.58 2yr3A12 GLY 77 HA3 -0.23 0.03 0.49 -0.51 4.01 3.80 2yr3A12 THR 78 H -0.12 0.07 0.15 -0.55 8.28 7.84 2yr3A12 THR 78 HA 0.12 0.21 1.05 -0.75 4.39 5.01 2yr3A12 THR 78 HB 0.05 -0.08 0.19 -0.04 4.32 4.44 2yr3A12 THR 78 HG23 0.13 0.02 -0.12 -0.04 1.22 1.21 2yr3A12 TYR 79 H 0.28 0.32 0.22 -0.55 8.29 8.56 2yr3A12 TYR 79 HA 0.13 0.21 0.66 -0.75 4.56 4.80 2yr3A12 TYR 79 HB2 0.13 0.06 0.08 -0.04 3.06 3.30 2yr3A12 TYR 79 HB3 0.39 -0.03 -0.05 -0.04 2.98 3.25 2yr3A12 TYR 79 HD2 0.08 -0.02 -0.09 -0.04 7.15 7.08 2yr3A12 TYR 79 HE2 -0.02 -0.01 -0.14 -0.04 6.85 6.64 2yr3A12 THR 80 H 0.26 0.18 0.28 -0.55 8.28 8.45 2yr3A12 THR 80 HA 0.02 0.21 1.00 -0.75 4.39 4.86 2yr3A12 THR 80 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 2yr3A12 THR 80 HG23 -0.04 0.00 -0.22 -0.04 1.22 0.92 2yr3A12 CYS 81 H -0.24 0.56 0.27 -0.55 8.50 8.53 2yr3A12 CYS 81 HA -0.63 0.31 0.99 -0.75 4.58 4.49 2yr3A12 CYS 81 HB2 -1.54 -0.05 -0.08 -0.04 2.97 1.26 2yr3A12 CYS 81 HB3 -0.54 -0.02 0.08 -0.04 2.97 2.46 2yr3A12 LEU 82 H -0.21 0.62 0.32 -0.55 8.37 8.56 2yr3A12 LEU 82 HA 0.02 0.08 0.99 -0.75 4.35 4.68 2yr3A12 LEU 82 HB2 -0.03 -0.04 -0.01 -0.04 1.64 1.52 2yr3A12 LEU 82 HB3 -0.05 0.02 0.19 -0.04 1.64 1.76 2yr3A12 LEU 82 HG -0.02 0.00 -0.28 -0.04 1.64 1.29 2yr3A12 LEU 82 HD13 0.01 0.01 -0.17 -0.04 0.93 0.73 2yr3A12 LEU 82 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2yr3A12 ALA 83 H 0.07 0.65 0.33 -0.55 8.40 8.90 2yr3A12 ALA 83 HA -0.07 0.45 0.92 -0.75 4.34 4.89 2yr3A12 ALA 83 HB3 -0.22 -0.02 -0.09 -0.04 1.41 1.04 2yr3A12 GLU 84 H -0.05 0.31 0.18 -0.55 8.60 8.49 2yr3A12 GLU 84 HA -0.05 0.11 1.04 -0.75 4.29 4.64 2yr3A12 GLU 84 HB2 -0.02 0.20 0.21 -0.04 2.09 2.43 2yr3A12 GLU 84 HB3 -0.02 -0.07 -0.06 -0.04 1.99 1.80 2yr3A12 GLU 84 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.30 2yr3A12 GLU 84 HG3 -0.02 0.04 -0.17 -0.04 2.34 2.15 2yr3A12 ASN 85 H -0.04 0.71 0.34 -0.55 8.53 8.99 2yr3A12 ASN 85 HA -0.03 0.17 0.80 -0.75 4.76 4.95 2yr3A12 ASN 85 HB2 -0.03 -0.07 0.05 -0.04 2.88 2.80 2yr3A12 ASN 85 HB3 -0.04 0.07 -0.25 -0.04 2.79 2.53 2yr3A12 ASN 85 HD21 -0.04 0.20 -0.23 -0.04 7.03 6.92 2yr3A12 ASN 85 HD22 -0.04 0.22 0.18 -0.04 7.74 8.07 2yr3A12 ALA 86 H -0.02 0.16 0.13 -0.55 8.40 8.13 2yr3A12 ALA 86 HA -0.01 0.10 0.39 -0.75 4.34 4.06 2yr3A12 ALA 86 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 2yr3A12 LEU 87 H -0.02 -0.07 -0.44 -0.55 8.37 7.30 2yr3A12 LEU 87 HA -0.02 0.13 0.63 -0.75 4.35 4.34 2yr3A12 LEU 87 HB2 -0.03 0.01 0.17 -0.04 1.64 1.75 2yr3A12 LEU 87 HB3 -0.02 -0.06 -0.11 -0.04 1.64 1.40 2yr3A12 LEU 87 HG -0.02 0.27 -0.01 -0.04 1.64 1.84 2yr3A12 LEU 87 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.70 2yr3A12 LEU 87 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.72 2yr3A12 GLY 88 H -0.03 -0.00 0.13 -0.55 8.43 7.98 2yr3A12 GLY 88 HA2 -0.02 0.28 0.91 -0.51 4.01 4.67 2yr3A12 GLY 88 HA3 -0.03 -0.01 0.40 -0.51 4.01 3.86 2yr3A12 GLN 89 H -0.02 0.25 0.18 -0.55 8.47 8.33 2yr3A12 GLN 89 HA -0.03 0.03 0.82 -0.75 4.36 4.42 2yr3A12 GLN 89 HB2 -0.01 -0.01 -0.03 -0.04 2.15 2.06 2yr3A12 GLN 89 HB3 -0.02 0.13 -0.11 -0.04 2.02 1.98 2yr3A12 GLN 89 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.28 2yr3A12 GLN 89 HG3 -0.00 -0.00 0.06 -0.04 2.39 2.40 2yr3A12 GLN 89 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 2yr3A12 GLN 89 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 2yr3A12 VAL 90 H -0.03 0.59 0.22 -0.55 8.24 8.47 2yr3A12 VAL 90 HA 0.04 0.14 0.84 -0.75 4.13 4.40 2yr3A12 VAL 90 HB 0.12 -0.02 0.05 -0.04 2.12 2.24 2yr3A12 VAL 90 HG13 -0.02 -0.00 -0.29 -0.04 0.97 0.61 2yr3A12 VAL 90 HG23 -0.26 0.02 -0.20 -0.04 0.95 0.47 2yr3A12 SER 91 H 0.11 0.25 0.21 -0.55 8.46 8.49 2yr3A12 SER 91 HA 0.19 0.22 0.96 -0.75 4.49 5.11 2yr3A12 SER 91 HB2 -0.00 0.01 -0.04 -0.04 3.95 3.88 2yr3A12 SER 91 HB3 0.03 -0.00 -0.22 -0.04 3.93 3.70 2yr3A12 CYS 92 H -0.14 0.48 0.21 -0.55 8.50 8.50 2yr3A12 CYS 92 HA -0.14 0.13 0.76 -0.75 4.58 4.57 2yr3A12 CYS 92 HB2 -0.38 0.04 0.12 -0.04 2.97 2.71 2yr3A12 CYS 92 HB3 -0.71 0.05 -0.15 -0.04 2.97 2.12 2yr3A12 SER 93 H -0.08 0.19 0.20 -0.55 8.46 8.23 2yr3A12 SER 93 HA 0.00 0.24 1.15 -0.75 4.49 5.12 2yr3A12 SER 93 HB2 0.05 0.06 0.04 -0.04 3.95 4.06 2yr3A12 SER 93 HB3 0.00 -0.03 -0.06 -0.04 3.93 3.81 2yr3A12 ALA 94 H 0.12 0.74 0.25 -0.55 8.40 8.96 2yr3A12 ALA 94 HA 0.09 0.09 0.59 -0.75 4.34 4.36 2yr3A12 ALA 94 HB3 0.07 -0.01 -0.27 -0.04 1.41 1.15 2yr3A12 TRP 95 H 0.25 0.14 0.07 -0.55 7.97 7.88 2yr3A12 TRP 95 HA 0.02 0.15 0.84 -0.75 4.62 4.88 2yr3A12 TRP 95 HB2 -0.00 0.02 0.09 -0.04 3.23 3.29 2yr3A12 TRP 95 HB3 -0.01 -0.05 0.16 -0.04 3.23 3.29 2yr3A12 TRP 95 HD1 -0.02 -0.08 -0.09 -0.04 7.22 6.99 2yr3A12 TRP 95 HE1 -0.02 -0.03 -0.14 -0.04 10.20 9.97 2yr3A12 TRP 95 HE3 -0.02 -0.05 0.06 -0.04 7.59 7.54 2yr3A12 TRP 95 HZ2 0.05 -0.06 -0.03 -0.04 7.44 7.36 2yr3A12 TRP 95 HZ3 -0.07 -0.06 -0.03 -0.04 7.13 6.93 2yr3A12 TRP 95 HH2 0.06 -0.02 -0.00 -0.04 7.19 7.18 2yr3A12 VAL 96 H -0.71 0.44 0.35 -0.55 8.24 7.76 2yr3A12 VAL 96 HA -0.54 0.20 1.03 -0.75 4.13 4.06 2yr3A12 VAL 96 HB -0.29 -0.11 0.03 -0.04 2.12 1.71 2yr3A12 VAL 96 HG13 -0.80 0.01 -0.17 -0.04 0.97 -0.03 2yr3A12 VAL 96 HG23 -0.22 0.03 -0.21 -0.04 0.95 0.50 2yr3A12 THR 97 H -0.49 0.50 0.28 -0.55 8.28 8.02 2yr3A12 THR 97 HA -0.38 0.16 0.99 -0.75 4.39 4.40 2yr3A12 THR 97 HB -0.18 0.05 0.15 -0.04 4.32 4.30 2yr3A12 THR 97 HG23 -0.16 -0.02 -0.14 -0.04 1.22 0.86 2yr3A12 VAL 98 H -0.20 0.22 0.10 -0.55 8.24 7.81 2yr3A12 VAL 98 HA -0.19 0.29 0.98 -0.75 4.13 4.45 2yr3A12 VAL 98 HB -0.11 -0.02 0.10 -0.04 2.12 2.05 2yr3A12 VAL 98 HG13 -0.00 0.01 -0.48 -0.04 0.97 0.46 2yr3A12 VAL 98 HG23 -0.03 -0.03 -0.31 -0.04 0.95 0.54 2yr3A12 HIS 99 H -0.27 0.67 0.20 -0.55 8.41 8.47 2yr3A12 HIS 99 HA -0.02 0.08 0.19 -0.75 4.63 4.13 2yr3A12 HIS 99 HB2 -0.01 -0.09 0.12 -0.04 3.26 3.24 2yr3A12 HIS 99 HB3 -0.01 0.02 0.08 -0.04 3.20 3.25 2yr3A12 HIS 99 HD2 -0.02 -0.07 -0.39 -0.04 6.97 6.44 2yr3A12 HIS 99 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69