============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 1 0.840 9.918 50.926 3.361 -99.200 -91.000 PHE 5 1.000 16.898 42.284 4.850 -99.200 -91.000 TYR 27 0.840 10.795 49.934 7.085 -99.200 -91.000 HIS 37 0.900 14.524 56.990 11.479 -99.200 -91.000 PHE 38 1.000 18.150 47.003 10.850 -99.200 -91.000 TRP 40 1.040 11.025 42.595 11.934 -99.200 -91.000 TRP6 40 1.020 8.962 42.202 13.031 -99.200 -91.000 PHE 55 1.000 23.594 59.259 14.235 -99.200 -91.000 PHE 61 1.000 21.771 42.308 8.784 -99.200 -91.000 TYR 73 0.840 22.549 37.042 7.081 -99.200 -91.000 PHE 77 1.000 23.202 48.894 17.504 -99.200 -91.000 PHE 85 1.000 21.659 37.449 17.912 -99.200 -91.000 PHE 86 1.000 16.728 42.104 12.822 -99.200 -91.000 TRP 87 1.040 13.424 34.362 12.183 -99.200 -91.000 TRP6 87 1.020 11.892 33.067 10.942 -99.200 -91.000 HIS 99 0.900 17.745 40.761 0.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r2yA1 TYR 22 HA -0.04 -0.08 0.28 -0.75 4.56 3.96 2r2yA1 TYR 22 HB2 -0.10 -0.04 -0.11 -0.04 3.06 2.76 2r2yA1 TYR 22 HB3 -0.04 0.07 -0.05 -0.04 2.98 2.92 2r2yA1 TYR 22 HD2 -0.21 -0.01 -0.05 -0.04 7.15 6.84 2r2yA1 TYR 22 HE2 -0.47 -0.01 -0.07 -0.04 6.85 6.26 2r2yA1 LEU 23 H 0.10 0.43 0.33 -0.55 8.37 8.69 2r2yA1 LEU 23 HA 0.04 0.09 0.60 -0.75 4.35 4.32 2r2yA1 LEU 23 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 2r2yA1 LEU 23 HB3 0.03 -0.00 0.03 -0.04 1.64 1.65 2r2yA1 LEU 23 HG 0.05 -0.11 0.04 -0.04 1.64 1.57 2r2yA1 LEU 23 HD13 0.02 0.00 -0.08 -0.04 0.93 0.84 2r2yA1 LEU 23 HD23 0.02 0.01 0.01 -0.04 0.89 0.90 2r2yA1 VAL 24 H 0.04 0.29 0.09 -0.55 8.24 8.11 2r2yA1 VAL 24 HA 0.06 0.16 0.67 -0.75 4.13 4.26 2r2yA1 VAL 24 HB -0.01 -0.11 -0.06 -0.04 2.12 1.90 2r2yA1 VAL 24 HG13 0.16 -0.00 -0.17 -0.04 0.97 0.92 2r2yA1 VAL 24 HG23 0.04 0.02 -0.33 -0.04 0.95 0.63 2r2yA1 GLU 25 H 0.07 0.29 0.15 -0.55 8.60 8.56 2r2yA1 GLU 25 HA -0.21 0.29 0.58 -0.75 4.29 4.20 2r2yA1 GLU 25 HB2 -0.07 0.00 0.08 -0.04 2.09 2.06 2r2yA1 GLU 25 HB3 0.09 0.06 0.00 -0.04 1.99 2.10 2r2yA1 GLU 25 HG2 0.05 0.01 -0.06 -0.04 2.34 2.30 2r2yA1 GLU 25 HG3 0.00 -0.05 -0.13 -0.04 2.34 2.13 2r2yA1 PHE 26 H -0.61 0.73 0.33 -0.55 8.34 8.23 2r2yA1 PHE 26 HA -0.25 0.08 0.42 -0.75 4.62 4.12 2r2yA1 PHE 26 HB2 -0.66 -0.05 0.11 -0.04 3.15 2.51 2r2yA1 PHE 26 HB3 -1.11 0.14 0.06 -0.04 3.06 2.11 2r2yA1 PHE 26 HD2 -0.24 0.06 -0.41 -0.04 7.28 6.65 2r2yA1 PHE 26 HE2 -0.14 0.01 -0.22 -0.04 7.38 6.98 2r2yA1 PHE 26 HZ -0.35 0.00 -0.20 -0.04 7.32 6.73 2r2yA1 ARG 27 H 0.02 0.11 0.18 -0.55 8.46 8.22 2r2yA1 ARG 27 HA -0.13 0.28 0.75 -0.75 4.34 4.48 2r2yA1 ARG 27 HB2 0.02 -0.11 0.14 -0.04 1.90 1.91 2r2yA1 ARG 27 HB3 -0.04 0.06 -0.02 -0.04 1.80 1.76 2r2yA1 ARG 27 HG2 -0.07 0.09 0.03 -0.04 1.67 1.68 2r2yA1 ARG 27 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.59 2r2yA1 ARG 27 HD2 0.02 -0.06 0.00 -0.04 3.22 3.14 2r2yA1 ARG 27 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.19 2r2yA1 ALA 28 H -0.11 0.57 0.16 -0.55 8.40 8.47 2r2yA1 ALA 28 HA -0.08 0.11 0.72 -0.75 4.34 4.34 2r2yA1 ALA 28 HB3 0.21 -0.00 -0.20 -0.04 1.41 1.38 2r2yA1 GLY 29 H -0.87 0.63 0.29 -0.55 8.43 7.94 2r2yA1 GLY 29 HA2 0.12 0.10 0.82 -0.51 4.01 4.53 2r2yA1 GLY 29 HA3 -1.15 0.18 0.41 -0.51 4.01 2.93 2r2yA1 LYS 30 H -0.18 0.12 0.17 -0.55 8.42 7.97 2r2yA1 LYS 30 HA -0.27 0.28 0.98 -0.75 4.32 4.55 2r2yA1 LYS 30 HB2 -0.66 0.06 0.18 -0.04 1.87 1.41 2r2yA1 LYS 30 HB3 -1.46 -0.02 -0.03 -0.04 1.79 0.24 2r2yA1 LYS 30 HG2 -1.25 -0.07 0.01 -0.04 1.46 0.12 2r2yA1 LYS 30 HG3 -0.50 0.00 -0.21 -0.04 1.46 0.70 2r2yA1 LYS 30 HD2 -1.44 -0.02 -0.06 -0.04 1.69 0.12 2r2yA1 LYS 30 HD3 -1.17 -0.05 -0.08 -0.04 1.68 0.34 2r2yA1 LYS 30 HE2 -0.30 -0.02 -0.13 -0.04 2.99 2.50 2r2yA1 LYS 30 HE3 -0.35 0.10 -0.01 -0.04 2.99 2.69 2r2yA1 MET 31 H -0.32 0.36 0.29 -0.55 8.47 8.26 2r2yA1 MET 31 HA -0.01 0.08 0.75 -0.75 4.52 4.59 2r2yA1 MET 31 HB2 0.05 -0.07 -0.08 -0.04 2.15 2.00 2r2yA1 MET 31 HB3 -0.02 0.01 -0.22 -0.04 2.03 1.76 2r2yA1 MET 31 HG2 0.19 0.10 -0.38 -0.04 2.63 2.49 2r2yA1 MET 31 HG3 0.16 0.05 -0.58 -0.04 2.56 2.15 2r2yA1 MET 31 HE3 0.05 0.01 -0.24 -0.04 2.10 1.87 2r2yA1 SER 32 H -0.04 0.68 0.29 -0.55 8.46 8.84 2r2yA1 SER 32 HA -0.05 0.16 0.79 -0.75 4.49 4.64 2r2yA1 SER 32 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 2r2yA1 SER 32 HB3 -0.07 -0.01 -0.12 -0.04 3.93 3.68 2r2yA1 LEU 33 H -0.01 0.17 0.12 -0.55 8.37 8.09 2r2yA1 LEU 33 HA -0.01 0.19 0.56 -0.75 4.35 4.34 2r2yA1 LEU 33 HB2 -0.00 -0.03 0.14 -0.04 1.64 1.70 2r2yA1 LEU 33 HB3 -0.00 0.09 -0.12 -0.04 1.64 1.57 2r2yA1 LEU 33 HG 0.03 -0.06 -0.15 -0.04 1.64 1.42 2r2yA1 LEU 33 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 2r2yA1 LEU 33 HD23 0.00 0.03 -0.44 -0.04 0.89 0.44 2r2yA1 LYS 34 H -0.02 0.92 0.18 -0.55 8.42 8.94 2r2yA1 LYS 34 HA -0.01 0.10 0.74 -0.75 4.32 4.39 2r2yA1 LYS 34 HB2 -0.02 0.02 0.02 -0.04 1.87 1.84 2r2yA1 LYS 34 HB3 -0.03 0.06 0.22 -0.04 1.79 2.01 2r2yA1 LYS 34 HG2 -0.02 -0.05 -0.05 -0.04 1.46 1.31 2r2yA1 LYS 34 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2r2yA1 LYS 34 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.64 2r2yA1 LYS 34 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2r2yA1 LYS 34 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2r2yA1 LYS 34 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2r2yA1 GLY 35 H -0.01 0.24 -0.05 -0.55 8.43 8.06 2r2yA1 GLY 35 HA2 -0.01 0.06 0.32 -0.51 4.01 3.87 2r2yA1 GLY 35 HA3 -0.01 0.04 0.63 -0.51 4.01 4.16 2r2yA1 THR 36 H -0.01 0.19 0.21 -0.55 8.28 8.11 2r2yA1 THR 36 HA -0.01 0.18 0.67 -0.75 4.39 4.48 2r2yA1 THR 36 HB -0.01 -0.02 0.06 -0.04 4.32 4.30 2r2yA1 THR 36 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.11 2r2yA1 THR 37 H -0.02 0.34 -0.41 -0.55 8.28 7.64 2r2yA1 THR 37 HA -0.04 0.16 0.55 -0.75 4.39 4.30 2r2yA1 THR 37 HB -0.03 0.09 0.15 -0.04 4.32 4.49 2r2yA1 THR 37 HG23 -0.05 0.01 -0.20 -0.04 1.22 0.94 2r2yA1 VAL 38 H -0.07 0.18 0.15 -0.55 8.24 7.95 2r2yA1 VAL 38 HA -0.04 0.11 0.56 -0.75 4.13 3.99 2r2yA1 VAL 38 HB -0.21 -0.01 0.10 -0.04 2.12 1.96 2r2yA1 VAL 38 HG13 -0.27 -0.01 -0.25 -0.04 0.97 0.40 2r2yA1 VAL 38 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 2r2yA1 THR 39 H -0.05 0.62 0.29 -0.55 8.28 8.59 2r2yA1 THR 39 HA -0.08 0.19 0.80 -0.75 4.39 4.54 2r2yA1 THR 39 HB -0.04 -0.03 0.12 -0.04 4.32 4.33 2r2yA1 THR 39 HG23 -0.04 0.03 -0.08 -0.04 1.22 1.09 2r2yA1 PRO 40 HA 0.01 0.07 0.63 -0.51 4.44 4.64 2r2yA1 PRO 40 HB2 -0.29 -0.01 -0.03 -0.04 2.28 1.92 2r2yA1 PRO 40 HB3 -0.51 0.07 0.01 -0.04 2.02 1.55 2r2yA1 PRO 40 HG2 -0.27 0.03 0.03 -0.04 2.03 1.78 2r2yA1 PRO 40 HG3 -0.22 0.02 -0.02 -0.04 2.03 1.77 2r2yA1 PRO 40 HD2 -0.13 0.08 0.20 -0.04 3.68 3.80 2r2yA1 PRO 40 HD3 -0.13 0.25 0.19 -0.04 3.65 3.91 2r2yA1 ASP 41 H 0.18 0.65 0.39 -0.55 8.40 9.07 2r2yA1 ASP 41 HA 0.08 0.07 0.74 -0.75 4.63 4.77 2r2yA1 ASP 41 HB2 -0.04 0.02 -0.05 -0.04 2.71 2.60 2r2yA1 ASP 41 HB3 0.03 -0.02 0.09 -0.04 2.70 2.75 2r2yA1 LYS 42 H 0.15 0.13 0.11 -0.55 8.42 8.26 2r2yA1 LYS 42 HA 0.43 0.15 0.26 -0.75 4.32 4.41 2r2yA1 LYS 42 HB2 0.13 -0.04 0.07 -0.04 1.87 1.99 2r2yA1 LYS 42 HB3 0.17 0.01 0.07 -0.04 1.79 1.99 2r2yA1 LYS 42 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 2r2yA1 LYS 42 HG3 0.05 0.05 -0.02 -0.04 1.46 1.50 2r2yA1 LYS 42 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 2r2yA1 LYS 42 HD3 0.05 -0.01 0.00 -0.04 1.68 1.69 2r2yA1 LYS 42 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2r2yA1 LYS 42 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 2r2yA1 ARG 43 H 0.26 -0.03 -0.34 -0.55 8.46 7.80 2r2yA1 ARG 43 HA 0.19 0.03 0.28 -0.75 4.34 4.09 2r2yA1 ARG 43 HB2 0.38 -0.02 -0.01 -0.04 1.90 2.21 2r2yA1 ARG 43 HB3 0.26 0.03 -0.03 -0.04 1.80 2.03 2r2yA1 ARG 43 HG2 0.15 0.03 0.02 -0.04 1.67 1.83 2r2yA1 ARG 43 HG3 0.17 -0.06 0.01 -0.04 1.67 1.75 2r2yA1 ARG 43 HD2 0.23 -0.04 0.01 -0.04 3.22 3.38 2r2yA1 ARG 43 HD3 0.14 0.03 0.00 -0.04 3.22 3.36 2r2yA1 LYS 44 H 0.10 0.07 0.19 -0.55 8.42 8.23 2r2yA1 LYS 44 HA -0.02 0.13 0.61 -0.75 4.32 4.28 2r2yA1 LYS 44 HB2 0.01 -0.12 0.18 -0.04 1.87 1.90 2r2yA1 LYS 44 HB3 -0.03 0.06 0.04 -0.04 1.79 1.82 2r2yA1 LYS 44 HG2 0.03 0.08 0.06 -0.04 1.46 1.59 2r2yA1 LYS 44 HG3 0.07 -0.01 0.11 -0.04 1.46 1.59 2r2yA1 LYS 44 HD2 0.02 -0.05 0.03 -0.04 1.69 1.66 2r2yA1 LYS 44 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 2r2yA1 LYS 44 HE2 0.05 0.04 0.02 -0.04 2.99 3.06 2r2yA1 LYS 44 HE3 0.06 -0.00 0.03 -0.04 2.99 3.04 2r2yA1 GLY 45 H -0.07 0.18 0.14 -0.55 8.43 8.15 2r2yA1 GLY 45 HA2 -0.54 0.10 1.09 -0.51 4.01 4.15 2r2yA1 GLY 45 HA3 -0.12 0.11 0.38 -0.51 4.01 3.87 2r2yA1 LEU 46 H -0.98 0.52 0.33 -0.55 8.37 7.70 2r2yA1 LEU 46 HA -0.34 0.17 0.95 -0.75 4.35 4.38 2r2yA1 LEU 46 HB2 -0.27 -0.03 -0.13 -0.04 1.64 1.18 2r2yA1 LEU 46 HB3 -0.31 -0.06 0.06 -0.04 1.64 1.30 2r2yA1 LEU 46 HG -0.25 0.14 -0.18 -0.04 1.64 1.31 2r2yA1 LEU 46 HD13 -0.15 -0.00 -0.19 -0.04 0.93 0.54 2r2yA1 LEU 46 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.61 2r2yA1 VAL 47 H -0.63 0.51 0.29 -0.55 8.24 7.87 2r2yA1 VAL 47 HA -0.63 0.30 1.04 -0.75 4.13 4.08 2r2yA1 VAL 47 HB -1.77 -0.04 0.06 -0.04 2.12 0.33 2r2yA1 VAL 47 HG13 -1.15 0.00 -0.18 -0.04 0.97 -0.39 2r2yA1 VAL 47 HG23 -0.39 -0.01 -0.11 -0.04 0.95 0.40 2r2yA1 TYR 48 H -0.94 0.61 0.30 -0.55 8.29 7.70 2r2yA1 TYR 48 HA -0.52 0.19 0.51 -0.75 4.56 3.98 2r2yA1 TYR 48 HB2 -0.78 0.11 0.17 -0.04 3.06 2.53 2r2yA1 TYR 48 HB3 -0.64 -0.03 -0.04 -0.04 2.98 2.23 2r2yA1 TYR 48 HD2 -0.66 0.01 -0.38 -0.04 7.15 6.08 2r2yA1 TYR 48 HE2 -0.33 -0.03 -0.17 -0.04 6.85 6.29 2r2yA1 ILE 49 H -0.12 0.52 0.32 -0.55 8.25 8.41 2r2yA1 ILE 49 HA -0.21 0.42 1.11 -0.75 4.18 4.75 2r2yA1 ILE 49 HB -0.04 -0.08 0.10 -0.04 1.89 1.83 2r2yA1 ILE 49 HG12 -0.14 0.03 -0.05 -0.04 1.49 1.29 2r2yA1 ILE 49 HG13 -0.27 -0.10 -0.35 -0.04 1.21 0.45 2r2yA1 ILE 49 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.70 2r2yA1 ILE 49 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 2r2yA1 GLN 50 H 0.02 0.60 0.33 -0.55 8.47 8.87 2r2yA1 GLN 50 HA 0.11 0.07 0.92 -0.75 4.36 4.70 2r2yA1 GLN 50 HB2 0.21 0.02 -0.13 -0.04 2.15 2.21 2r2yA1 GLN 50 HB3 0.08 -0.03 0.03 -0.04 2.02 2.05 2r2yA1 GLN 50 HG2 0.05 0.05 -0.39 -0.04 2.40 2.07 2r2yA1 GLN 50 HG3 0.13 0.07 0.01 -0.04 2.39 2.56 2r2yA1 GLN 50 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.84 2r2yA1 GLN 50 HE22 0.02 0.07 -0.07 -0.04 7.69 7.67 2r2yA1 GLN 51 H 0.06 0.19 0.16 -0.55 8.47 8.33 2r2yA1 GLN 51 HA 0.09 0.33 1.05 -0.75 4.36 5.08 2r2yA1 GLN 51 HB2 0.04 -0.01 0.02 -0.04 2.15 2.16 2r2yA1 GLN 51 HB3 0.04 -0.04 0.11 -0.04 2.02 2.09 2r2yA1 GLN 51 HG2 0.04 0.08 -0.18 -0.04 2.40 2.30 2r2yA1 GLN 51 HG3 0.04 0.13 -0.28 -0.04 2.39 2.24 2r2yA1 GLN 51 HE21 0.02 -0.06 0.02 -0.04 6.97 6.91 2r2yA1 GLN 51 HE22 0.03 0.42 0.04 -0.04 7.69 8.13 2r2yA1 THR 52 H 0.13 0.53 0.18 -0.55 8.28 8.57 2r2yA1 THR 52 HA 0.01 0.20 0.64 -0.75 4.39 4.48 2r2yA1 THR 52 HB 0.03 -0.14 0.13 -0.04 4.32 4.30 2r2yA1 THR 52 HG23 -0.22 0.03 -0.09 -0.04 1.22 0.91 2r2yA1 ASP 53 H 0.02 0.16 0.14 -0.55 8.40 8.18 2r2yA1 ASP 53 HA 0.02 0.20 0.39 -0.75 4.63 4.49 2r2yA1 ASP 53 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 2r2yA1 ASP 53 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 2r2yA1 ASP 54 H 0.05 0.00 -0.31 -0.55 8.40 7.60 2r2yA1 ASP 54 HA 0.04 0.22 0.77 -0.75 4.63 4.91 2r2yA1 ASP 54 HB2 0.05 0.06 0.15 -0.04 2.71 2.93 2r2yA1 ASP 54 HB3 0.05 0.01 0.07 -0.04 2.70 2.79 2r2yA1 SER 55 H 0.04 0.39 -0.36 -0.55 8.46 7.98 2r2yA1 SER 55 HA 0.04 0.11 0.27 -0.75 4.49 4.15 2r2yA1 SER 55 HB2 0.05 0.20 0.15 -0.04 3.95 4.30 2r2yA1 SER 55 HB3 0.04 -0.03 0.16 -0.04 3.93 4.06 2r2yA1 LEU 56 H 0.06 -0.11 -0.48 -0.55 8.37 7.29 2r2yA1 LEU 56 HA -0.06 0.21 0.58 -0.75 4.35 4.32 2r2yA1 LEU 56 HB2 0.01 -0.11 -0.05 -0.04 1.64 1.46 2r2yA1 LEU 56 HB3 -0.25 0.03 -0.00 -0.04 1.64 1.37 2r2yA1 LEU 56 HG 0.05 0.04 -0.13 -0.04 1.64 1.56 2r2yA1 LEU 56 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 2r2yA1 LEU 56 HD23 0.08 0.03 -0.07 -0.04 0.89 0.88 2r2yA1 ILE 57 H -0.26 0.22 0.21 -0.55 8.25 7.88 2r2yA1 ILE 57 HA 0.03 0.17 0.77 -0.75 4.18 4.40 2r2yA1 ILE 57 HB -0.14 0.19 0.27 -0.04 1.89 2.17 2r2yA1 ILE 57 HG12 -0.05 -0.02 0.01 -0.04 1.49 1.39 2r2yA1 ILE 57 HG13 -0.03 0.11 0.03 -0.04 1.21 1.29 2r2yA1 ILE 57 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 2r2yA1 ILE 57 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.73 2r2yA1 HIS 58 H 0.17 0.72 0.36 -0.55 8.41 9.11 2r2yA1 HIS 58 HA -0.04 0.26 0.91 -0.75 4.63 5.00 2r2yA1 HIS 58 HB2 -0.04 -0.00 0.13 -0.04 3.26 3.31 2r2yA1 HIS 58 HB3 -0.06 -0.02 -0.16 -0.04 3.20 2.92 2r2yA1 HIS 58 HD2 -0.02 0.18 -0.17 -0.04 6.97 6.92 2r2yA1 HIS 58 HE1 0.00 0.00 -0.11 -0.04 7.75 7.60 2r2yA1 PHE 59 H 0.11 0.76 0.32 -0.55 8.34 8.98 2r2yA1 PHE 59 HA -0.21 0.17 0.90 -0.75 4.62 4.73 2r2yA1 PHE 59 HB2 -0.13 0.01 0.02 -0.04 3.15 3.01 2r2yA1 PHE 59 HB3 -0.06 -0.02 0.15 -0.04 3.06 3.09 2r2yA1 PHE 59 HD2 -0.14 -0.03 -0.23 -0.04 7.28 6.84 2r2yA1 PHE 59 HE2 -0.43 -0.03 -0.19 -0.04 7.38 6.69 2r2yA1 PHE 59 HZ -0.87 -0.03 -0.18 -0.04 7.32 6.21 2r2yA1 CYS 60 H -0.93 0.74 0.38 -0.55 8.50 8.13 2r2yA1 CYS 60 HA -0.22 0.24 0.95 -0.75 4.58 4.79 2r2yA1 CYS 60 HB2 -2.09 -0.02 0.00 -0.04 2.97 0.82 2r2yA1 CYS 60 HB3 -0.69 0.03 0.01 -0.04 2.97 2.28 2r2yA1 TRP 61 H 0.02 0.45 0.33 -0.55 7.97 8.23 2r2yA1 TRP 61 HA -0.33 0.35 1.01 -0.75 4.62 4.90 2r2yA1 TRP 61 HB2 0.08 0.03 -0.05 -0.04 3.23 3.24 2r2yA1 TRP 61 HB3 0.06 -0.11 0.11 -0.04 3.23 3.25 2r2yA1 TRP 61 HD1 -0.01 0.00 -0.23 -0.04 7.22 6.95 2r2yA1 TRP 61 HE1 -0.03 0.37 -0.07 -0.04 10.20 10.43 2r2yA1 TRP 61 HE3 0.03 -0.14 -0.22 -0.04 7.59 7.22 2r2yA1 TRP 61 HZ2 -0.02 0.09 -0.16 -0.04 7.44 7.32 2r2yA1 TRP 61 HZ3 0.03 -0.02 -0.09 -0.04 7.13 7.00 2r2yA1 TRP 61 HH2 0.03 -0.06 -0.10 -0.04 7.19 7.02 2r2yA1 LYS 62 H -0.90 0.69 0.32 -0.55 8.42 7.97 2r2yA1 LYS 62 HA -0.28 0.15 0.90 -0.75 4.32 4.34 2r2yA1 LYS 62 HB2 0.01 -0.01 -0.14 -0.04 1.87 1.69 2r2yA1 LYS 62 HB3 -0.30 -0.03 0.02 -0.04 1.79 1.44 2r2yA1 LYS 62 HG2 -0.23 0.03 -0.52 -0.04 1.46 0.70 2r2yA1 LYS 62 HG3 -0.10 0.09 -0.47 -0.04 1.46 0.93 2r2yA1 LYS 62 HD2 -0.07 -0.01 -0.13 -0.04 1.69 1.43 2r2yA1 LYS 62 HD3 -0.14 -0.06 -0.16 -0.04 1.68 1.27 2r2yA1 LYS 62 HE2 -0.11 -0.04 -0.10 -0.04 2.99 2.70 2r2yA1 LYS 62 HE3 -0.07 0.30 -0.02 -0.04 2.99 3.16 2r2yA1 ASP 63 H -0.31 0.69 0.22 -0.55 8.40 8.45 2r2yA1 ASP 63 HA -0.59 0.15 0.71 -0.75 4.63 4.14 2r2yA1 ASP 63 HB2 0.12 0.09 0.15 -0.04 2.71 3.03 2r2yA1 ASP 63 HB3 -0.04 -0.13 0.23 -0.04 2.70 2.72 2r2yA1 ARG 64 H -0.24 0.65 0.31 -0.55 8.46 8.63 2r2yA1 ARG 64 HA -0.16 0.10 0.30 -0.75 4.34 3.82 2r2yA1 ARG 64 HB2 -0.10 0.05 -0.02 -0.04 1.90 1.78 2r2yA1 ARG 64 HB3 -0.09 0.02 -0.06 -0.04 1.80 1.62 2r2yA1 ARG 64 HG2 -0.17 0.01 -0.15 -0.04 1.67 1.32 2r2yA1 ARG 64 HG3 -0.27 -0.03 -0.28 -0.04 1.67 1.04 2r2yA1 ARG 64 HD2 -0.14 0.06 -0.22 -0.04 3.22 2.88 2r2yA1 ARG 64 HD3 -0.11 -0.07 -0.26 -0.04 3.22 2.74 2r2yA1 THR 65 H -0.04 0.05 -0.13 -0.55 8.28 7.62 2r2yA1 THR 65 HA -0.02 0.15 0.43 -0.75 4.39 4.20 2r2yA1 THR 65 HB 0.02 -0.07 0.09 -0.04 4.32 4.32 2r2yA1 THR 65 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 2r2yA1 SER 66 H -0.01 -0.02 -0.11 -0.55 8.46 7.77 2r2yA1 SER 66 HA -0.00 0.20 0.59 -0.75 4.49 4.53 2r2yA1 SER 66 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 2r2yA1 SER 66 HB3 0.03 -0.01 0.05 -0.04 3.93 3.96 2r2yA1 GLY 67 H -0.06 0.27 -0.28 -0.55 8.43 7.82 2r2yA1 GLY 67 HA2 -0.08 0.06 0.24 -0.51 4.01 3.72 2r2yA1 GLY 67 HA3 -0.04 0.11 0.51 -0.51 4.01 4.07 2r2yA1 THR 68 H -0.02 -0.06 -0.33 -0.55 8.28 7.31 2r2yA1 THR 68 HA 0.00 0.12 0.32 -0.75 4.39 4.08 2r2yA1 THR 68 HB 0.05 -0.12 0.04 -0.04 4.32 4.25 2r2yA1 THR 68 HG23 0.05 0.01 -0.25 -0.04 1.22 0.99 2r2yA1 VAL 69 H 0.02 0.19 0.16 -0.55 8.24 8.06 2r2yA1 VAL 69 HA 0.01 0.08 0.83 -0.75 4.13 4.29 2r2yA1 VAL 69 HB 0.04 -0.02 0.15 -0.04 2.12 2.25 2r2yA1 VAL 69 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 2r2yA1 VAL 69 HG23 0.08 0.02 -0.03 -0.04 0.95 0.98 2r2yA1 GLU 70 H 0.24 0.39 0.37 -0.55 8.60 9.06 2r2yA1 GLU 70 HA 0.13 0.14 0.61 -0.75 4.29 4.42 2r2yA1 GLU 70 HB2 0.50 0.01 0.05 -0.04 2.09 2.61 2r2yA1 GLU 70 HB3 0.18 -0.01 0.03 -0.04 1.99 2.16 2r2yA1 GLU 70 HG2 0.18 0.01 -0.14 -0.04 2.34 2.36 2r2yA1 GLU 70 HG3 0.39 0.01 -0.02 -0.04 2.34 2.68 2r2yA1 ASP 71 H 0.23 0.34 0.22 -0.55 8.40 8.65 2r2yA1 ASP 71 HA 0.12 0.20 0.90 -0.75 4.63 5.09 2r2yA1 ASP 71 HB2 0.30 -0.12 0.14 -0.04 2.71 2.98 2r2yA1 ASP 71 HB3 0.21 0.05 0.00 -0.04 2.70 2.93 2r2yA1 ASP 72 H 0.09 0.26 -0.01 -0.55 8.40 8.19 2r2yA1 ASP 72 HA 0.03 0.16 0.61 -0.75 4.63 4.68 2r2yA1 ASP 72 HB2 0.03 0.06 -0.20 -0.04 2.71 2.55 2r2yA1 ASP 72 HB3 0.07 -0.00 0.01 -0.04 2.70 2.74 2r2yA1 LEU 73 H 0.12 0.74 0.21 -0.55 8.37 8.90 2r2yA1 LEU 73 HA 0.06 0.15 0.96 -0.75 4.35 4.77 2r2yA1 LEU 73 HB2 0.19 -0.00 0.13 -0.04 1.64 1.92 2r2yA1 LEU 73 HB3 0.15 0.07 -0.08 -0.04 1.64 1.74 2r2yA1 LEU 73 HG 0.20 -0.04 -0.12 -0.04 1.64 1.64 2r2yA1 LEU 73 HD13 0.21 0.00 -0.09 -0.04 0.93 1.01 2r2yA1 LEU 73 HD23 0.06 0.03 -0.10 -0.04 0.89 0.84 2r2yA1 ILE 74 H -0.05 0.15 0.15 -0.55 8.25 7.95 2r2yA1 ILE 74 HA -0.36 0.32 0.89 -0.75 4.18 4.28 2r2yA1 ILE 74 HB -0.15 -0.03 0.15 -0.04 1.89 1.82 2r2yA1 ILE 74 HG12 -1.05 0.03 -0.16 -0.04 1.49 0.27 2r2yA1 ILE 74 HG13 -0.39 -0.06 -0.12 -0.04 1.21 0.61 2r2yA1 ILE 74 HG23 -0.53 -0.01 -0.12 -0.04 0.93 0.23 2r2yA1 ILE 74 HD13 -0.10 -0.01 -0.04 -0.04 0.88 0.69 2r2yA1 ILE 75 H -0.29 0.68 0.37 -0.55 8.25 8.46 2r2yA1 ILE 75 HA -0.05 0.10 0.90 -0.75 4.18 4.38 2r2yA1 ILE 75 HB -0.10 0.02 0.04 -0.04 1.89 1.81 2r2yA1 ILE 75 HG12 -0.01 0.12 -0.23 -0.04 1.49 1.33 2r2yA1 ILE 75 HG13 -0.08 -0.05 -0.11 -0.04 1.21 0.93 2r2yA1 ILE 75 HG23 -0.11 0.02 -0.14 -0.04 0.93 0.66 2r2yA1 ILE 75 HD13 0.03 0.03 -0.25 -0.04 0.88 0.65 2r2yA1 PHE 76 H 0.14 0.09 0.17 -0.55 8.34 8.19 2r2yA1 PHE 76 HA -0.01 0.21 0.86 -0.75 4.62 4.93 2r2yA1 PHE 76 HB2 0.01 -0.05 0.08 -0.04 3.15 3.15 2r2yA1 PHE 76 HB3 0.00 0.10 0.12 -0.04 3.06 3.24 2r2yA1 PHE 76 HD2 0.01 0.03 0.02 -0.04 7.28 7.30 2r2yA1 PHE 76 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.30 2r2yA1 PHE 76 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.20 2r2yA1 PRO 77 HA 0.03 0.13 0.57 -0.51 4.44 4.67 2r2yA1 PRO 77 HB2 0.05 -0.04 0.11 -0.04 2.28 2.36 2r2yA1 PRO 77 HB3 0.04 0.19 0.22 -0.04 2.02 2.42 2r2yA1 PRO 77 HG2 0.07 -0.00 0.10 -0.04 2.03 2.16 2r2yA1 PRO 77 HG3 0.05 0.11 0.05 -0.04 2.03 2.20 2r2yA1 PRO 77 HD2 0.21 0.04 0.23 -0.04 3.68 4.11 2r2yA1 PRO 77 HD3 0.16 0.14 0.28 -0.04 3.65 4.18 2r2yA1 ASP 78 H 0.01 0.16 0.21 -0.55 8.40 8.23 2r2yA1 ASP 78 HA 0.00 0.04 0.34 -0.75 4.63 4.26 2r2yA1 ASP 78 HB2 0.03 0.27 -0.04 -0.04 2.71 2.93 2r2yA1 ASP 78 HB3 0.02 -0.04 0.15 -0.04 2.70 2.79 2r2yA1 ASP 79 H 0.03 0.53 -0.36 -0.55 8.40 8.05 2r2yA1 ASP 79 HA 0.06 0.03 0.53 -0.75 4.63 4.49 2r2yA1 ASP 79 HB2 0.00 0.15 0.17 -0.04 2.71 2.99 2r2yA1 ASP 79 HB3 0.05 -0.07 0.00 -0.04 2.70 2.65 2r2yA1 CYS 80 H -0.10 0.15 -0.10 -0.55 8.50 7.90 2r2yA1 CYS 80 HA -0.29 0.35 0.95 -0.75 4.58 4.83 2r2yA1 CYS 80 HB2 -0.29 -0.02 -0.13 -0.04 2.97 2.49 2r2yA1 CYS 80 HB3 -0.40 -0.01 -0.21 -0.04 2.97 2.31 2r2yA1 GLU 81 H -0.12 0.63 0.29 -0.55 8.60 8.85 2r2yA1 GLU 81 HA -0.00 0.13 0.62 -0.75 4.29 4.29 2r2yA1 GLU 81 HB2 -0.01 0.04 -0.02 -0.04 2.09 2.06 2r2yA1 GLU 81 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.97 2r2yA1 GLU 81 HG2 0.03 0.02 -0.37 -0.04 2.34 1.98 2r2yA1 GLU 81 HG3 0.03 -0.00 0.05 -0.04 2.34 2.38 2r2yA1 PHE 82 H 0.17 0.18 0.10 -0.55 8.34 8.23 2r2yA1 PHE 82 HA 0.01 0.34 0.99 -0.75 4.62 5.21 2r2yA1 PHE 82 HB2 -0.01 -0.04 -0.05 -0.04 3.15 3.02 2r2yA1 PHE 82 HB3 0.05 0.02 0.09 -0.04 3.06 3.19 2r2yA1 PHE 82 HD2 0.04 -0.01 -0.14 -0.04 7.28 7.13 2r2yA1 PHE 82 HE2 0.04 -0.01 -0.25 -0.04 7.38 7.12 2r2yA1 PHE 82 HZ 0.26 -0.01 -0.21 -0.04 7.32 7.32 2r2yA1 LYS 83 H -0.26 0.54 0.31 -0.55 8.42 8.45 2r2yA1 LYS 83 HA 0.01 0.09 0.85 -0.75 4.32 4.52 2r2yA1 LYS 83 HB2 -0.01 0.01 -0.38 -0.04 1.87 1.46 2r2yA1 LYS 83 HB3 -0.06 -0.00 -0.07 -0.04 1.79 1.62 2r2yA1 LYS 83 HG2 -0.07 0.30 -0.07 -0.04 1.46 1.59 2r2yA1 LYS 83 HG3 -0.03 -0.08 0.08 -0.04 1.46 1.40 2r2yA1 LYS 83 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2r2yA1 LYS 83 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 2r2yA1 LYS 83 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 2r2yA1 LYS 83 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2r2yA1 ARG 84 H -0.13 0.11 0.13 -0.55 8.46 8.02 2r2yA1 ARG 84 HA -1.16 0.13 0.68 -0.75 4.34 3.24 2r2yA1 ARG 84 HB2 -0.44 -0.05 0.08 -0.04 1.90 1.45 2r2yA1 ARG 84 HB3 -0.23 -0.03 0.01 -0.04 1.80 1.51 2r2yA1 ARG 84 HG2 -0.32 0.04 -0.22 -0.04 1.67 1.13 2r2yA1 ARG 84 HG3 -0.91 0.07 -0.06 -0.04 1.67 0.73 2r2yA1 ARG 84 HD2 -0.09 0.19 0.02 -0.04 3.22 3.30 2r2yA1 ARG 84 HD3 -0.07 -0.09 -0.01 -0.04 3.22 3.00 2r2yA1 VAL 85 H -0.30 0.72 0.27 -0.55 8.24 8.38 2r2yA1 VAL 85 HA -0.05 0.17 0.75 -0.75 4.13 4.24 2r2yA1 VAL 85 HB -0.02 -0.02 0.07 -0.04 2.12 2.11 2r2yA1 VAL 85 HG13 0.00 -0.03 -0.12 -0.04 0.97 0.78 2r2yA1 VAL 85 HG23 0.16 0.00 -0.21 -0.04 0.95 0.86 2r2yA1 PRO 86 HA -0.07 0.09 0.11 -0.51 4.44 4.07 2r2yA1 PRO 86 HB2 -0.03 0.03 -0.06 -0.04 2.28 2.18 2r2yA1 PRO 86 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 2r2yA1 PRO 86 HG2 -0.02 0.01 0.06 -0.04 2.03 2.03 2r2yA1 PRO 86 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 2r2yA1 PRO 86 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 2r2yA1 PRO 86 HD3 -0.06 0.43 0.23 -0.04 3.65 4.20 2r2yA1 GLN 87 H -0.03 0.09 -0.19 -0.55 8.47 7.79 2r2yA1 GLN 87 HA -0.03 0.18 0.38 -0.75 4.36 4.14 2r2yA1 GLN 87 HB2 -0.03 -0.01 0.02 -0.04 2.15 2.09 2r2yA1 GLN 87 HB3 -0.03 0.01 0.12 -0.04 2.02 2.09 2r2yA1 GLN 87 HG2 -0.02 -0.04 -0.01 -0.04 2.40 2.29 2r2yA1 GLN 87 HG3 -0.02 0.01 -0.01 -0.04 2.39 2.34 2r2yA1 GLN 87 HE21 -0.02 0.03 -0.10 -0.04 6.97 6.84 2r2yA1 GLN 87 HE22 -0.02 -0.03 -0.09 -0.04 7.69 7.51 2r2yA1 CYS 88 H -0.04 0.32 -0.45 -0.55 8.50 7.78 2r2yA1 CYS 88 HA -0.04 0.14 0.58 -0.75 4.58 4.51 2r2yA1 CYS 88 HB2 -0.03 0.05 0.17 -0.04 2.97 3.11 2r2yA1 CYS 88 HB3 -0.03 -0.11 0.06 -0.04 2.97 2.86 2r2yA1 PRO 89 HA -0.01 0.15 0.33 -0.51 4.44 4.40 2r2yA1 PRO 89 HB2 -0.02 -0.01 0.01 -0.04 2.28 2.22 2r2yA1 PRO 89 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 2r2yA1 PRO 89 HG2 -0.03 0.01 0.10 -0.04 2.03 2.08 2r2yA1 PRO 89 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 2r2yA1 PRO 89 HD2 -0.04 0.01 0.23 -0.04 3.68 3.84 2r2yA1 PRO 89 HD3 -0.04 0.33 0.38 -0.04 3.65 4.28 2r2yA1 SER 90 H -0.01 0.05 -0.25 -0.55 8.46 7.70 2r2yA1 SER 90 HA 0.03 0.13 0.43 -0.75 4.49 4.33 2r2yA1 SER 90 HB2 0.06 0.09 0.08 -0.04 3.95 4.13 2r2yA1 SER 90 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2r2yA1 GLY 91 H 0.01 0.33 -0.33 -0.55 8.43 7.89 2r2yA1 GLY 91 HA2 -0.01 0.14 0.29 -0.51 4.01 3.92 2r2yA1 GLY 91 HA3 0.03 0.10 0.47 -0.51 4.01 4.10 2r2yA1 ARG 92 H 0.10 -0.04 -0.35 -0.55 8.46 7.63 2r2yA1 ARG 92 HA 0.28 0.21 0.58 -0.75 4.34 4.65 2r2yA1 ARG 92 HB2 0.28 -0.04 -0.04 -0.04 1.90 2.05 2r2yA1 ARG 92 HB3 0.33 -0.04 0.16 -0.04 1.80 2.21 2r2yA1 ARG 92 HG2 0.15 0.01 -0.11 -0.04 1.67 1.67 2r2yA1 ARG 92 HG3 0.23 0.10 -0.03 -0.04 1.67 1.93 2r2yA1 ARG 92 HD2 0.16 0.00 -0.34 -0.04 3.22 3.00 2r2yA1 ARG 92 HD3 0.13 0.04 -0.07 -0.04 3.22 3.28 2r2yA1 VAL 93 H 0.08 0.04 -0.09 -0.55 8.24 7.72 2r2yA1 VAL 93 HA 0.35 0.31 0.89 -0.75 4.13 4.93 2r2yA1 VAL 93 HB 0.03 -0.03 0.13 -0.04 2.12 2.21 2r2yA1 VAL 93 HG13 0.16 0.02 -0.13 -0.04 0.97 0.98 2r2yA1 VAL 93 HG23 0.09 -0.02 -0.04 -0.04 0.95 0.94 2r2yA1 TYR 94 H 0.44 0.70 0.40 -0.55 8.29 9.28 2r2yA1 TYR 94 HA -0.09 0.17 0.92 -0.75 4.56 4.81 2r2yA1 TYR 94 HB2 0.06 -0.03 -0.04 -0.04 3.06 3.00 2r2yA1 TYR 94 HB3 -1.03 0.00 -0.12 -0.04 2.98 1.79 2r2yA1 TYR 94 HD2 -0.19 0.04 -0.46 -0.04 7.15 6.50 2r2yA1 TYR 94 HE2 0.01 0.01 -0.11 -0.04 6.85 6.71 2r2yA1 VAL 95 H -0.16 0.71 0.32 -0.55 8.24 8.56 2r2yA1 VAL 95 HA -0.05 0.27 1.07 -0.75 4.13 4.67 2r2yA1 VAL 95 HB -0.06 -0.04 -0.14 -0.04 2.12 1.84 2r2yA1 VAL 95 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.83 2r2yA1 VAL 95 HG23 -0.55 -0.00 -0.31 -0.04 0.95 0.04 2r2yA1 LEU 96 H 0.10 0.81 0.28 -0.55 8.37 9.02 2r2yA1 LEU 96 HA 0.15 0.16 0.79 -0.75 4.35 4.70 2r2yA1 LEU 96 HB2 0.19 -0.02 -0.02 -0.04 1.64 1.76 2r2yA1 LEU 96 HB3 0.10 -0.06 0.16 -0.04 1.64 1.79 2r2yA1 LEU 96 HG -0.48 0.03 -0.31 -0.04 1.64 0.84 2r2yA1 LEU 96 HD13 -0.36 0.01 -0.21 -0.04 0.93 0.32 2r2yA1 LEU 96 HD23 -0.80 -0.01 -0.14 -0.04 0.89 -0.10 2r2yA1 LYS 97 H -0.07 0.74 0.23 -0.55 8.42 8.76 2r2yA1 LYS 97 HA 0.01 0.20 0.86 -0.75 4.32 4.63 2r2yA1 LYS 97 HB2 -0.05 -0.05 -0.10 -0.04 1.87 1.63 2r2yA1 LYS 97 HB3 -0.04 -0.00 0.08 -0.04 1.79 1.79 2r2yA1 LYS 97 HG2 0.02 0.08 -0.38 -0.04 1.46 1.14 2r2yA1 LYS 97 HG3 0.01 0.04 -0.07 -0.04 1.46 1.41 2r2yA1 LYS 97 HD2 -0.00 -0.04 -0.08 -0.04 1.69 1.53 2r2yA1 LYS 97 HD3 -0.00 -0.03 -0.11 -0.04 1.68 1.49 2r2yA1 LYS 97 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 2r2yA1 LYS 97 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.87 2r2yA1 PHE 98 H 0.28 0.71 0.21 -0.55 8.34 8.99 2r2yA1 PHE 98 HA -0.02 0.24 0.85 -0.75 4.62 4.93 2r2yA1 PHE 98 HB2 -0.03 -0.02 0.11 -0.04 3.15 3.18 2r2yA1 PHE 98 HB3 -0.01 0.00 0.03 -0.04 3.06 3.04 2r2yA1 PHE 98 HD2 -0.03 0.10 -0.13 -0.04 7.28 7.18 2r2yA1 PHE 98 HE2 -0.05 0.00 -0.14 -0.04 7.38 7.15 2r2yA1 PHE 98 HZ -0.07 -0.02 -0.14 -0.04 7.32 7.05 2r2yA1 LYS 99 H 0.04 0.84 0.36 -0.55 8.42 9.11 2r2yA1 LYS 99 HA 0.03 0.04 0.38 -0.75 4.32 4.02 2r2yA1 LYS 99 HB2 0.03 0.11 0.13 -0.04 1.87 2.10 2r2yA1 LYS 99 HB3 0.02 -0.06 0.08 -0.04 1.79 1.78 2r2yA1 LYS 99 HG2 -0.00 -0.07 -0.12 -0.04 1.46 1.23 2r2yA1 LYS 99 HG3 -0.03 0.09 -0.21 -0.04 1.46 1.27 2r2yA1 LYS 99 HD2 0.00 0.30 -0.05 -0.04 1.69 1.90 2r2yA1 LYS 99 HD3 0.00 -0.08 -0.04 -0.04 1.68 1.52 2r2yA1 LYS 99 HE2 -0.01 -0.06 -0.21 -0.04 2.99 2.66 2r2yA1 LYS 99 HE3 -0.02 0.07 -0.39 -0.04 2.99 2.60 2r2yA1 ALA 100 H 0.12 0.16 -0.14 -0.55 8.40 8.00 2r2yA1 ALA 100 HA 0.04 0.16 0.94 -0.75 4.34 4.73 2r2yA1 ALA 100 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 2r2yA1 GLY 101 H 0.03 0.22 0.07 -0.55 8.43 8.20 2r2yA1 GLY 101 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 2r2yA1 GLY 101 HA3 -0.00 0.17 0.76 -0.51 4.01 4.43 2r2yA1 SER 102 H 0.05 0.18 -0.26 -0.55 8.46 7.89 2r2yA1 SER 102 HA 0.06 0.23 0.26 -0.75 4.49 4.28 2r2yA1 SER 102 HB2 0.02 0.09 0.04 -0.04 3.95 4.06 2r2yA1 SER 102 HB3 0.03 -0.02 0.12 -0.04 3.93 4.02 2r2yA1 LYS 103 H 0.02 0.01 -0.51 -0.55 8.42 7.38 2r2yA1 LYS 103 HA -0.03 0.07 0.55 -0.75 4.32 4.15 2r2yA1 LYS 103 HB2 -0.19 0.04 0.05 -0.04 1.87 1.73 2r2yA1 LYS 103 HB3 -0.30 -0.06 0.03 -0.04 1.79 1.42 2r2yA1 LYS 103 HG2 -0.17 0.01 -0.26 -0.04 1.46 1.01 2r2yA1 LYS 103 HG3 -0.16 0.01 0.02 -0.04 1.46 1.29 2r2yA1 LYS 103 HD2 -0.39 0.01 -0.02 -0.04 1.69 1.25 2r2yA1 LYS 103 HD3 -1.25 -0.01 -0.06 -0.04 1.68 0.31 2r2yA1 LYS 103 HE2 -0.47 -0.02 -0.09 -0.04 2.99 2.36 2r2yA1 LYS 103 HE3 -0.17 0.02 -0.13 -0.04 2.99 2.67 2r2yA1 ARG 104 H -0.02 0.21 0.20 -0.55 8.46 8.29 2r2yA1 ARG 104 HA -0.01 0.31 0.86 -0.75 4.34 4.76 2r2yA1 ARG 104 HB2 -0.10 -0.03 0.01 -0.04 1.90 1.74 2r2yA1 ARG 104 HB3 -0.62 -0.04 -0.14 -0.04 1.80 0.95 2r2yA1 ARG 104 HG2 -0.08 -0.02 -0.10 -0.04 1.67 1.43 2r2yA1 ARG 104 HG3 -0.00 0.19 -0.46 -0.04 1.67 1.35 2r2yA1 ARG 104 HD2 0.10 -0.01 -0.08 -0.04 3.22 3.19 2r2yA1 ARG 104 HD3 -0.03 -0.05 -0.12 -0.04 3.22 2.98 2r2yA1 LEU 105 H -0.10 0.61 0.25 -0.55 8.37 8.59 2r2yA1 LEU 105 HA -0.15 0.14 0.86 -0.75 4.35 4.44 2r2yA1 LEU 105 HB2 0.21 -0.03 0.08 -0.04 1.64 1.86 2r2yA1 LEU 105 HB3 -0.09 0.03 -0.01 -0.04 1.64 1.53 2r2yA1 LEU 105 HG 0.10 -0.03 -0.29 -0.04 1.64 1.37 2r2yA1 LEU 105 HD13 0.20 -0.00 -0.07 -0.04 0.93 1.01 2r2yA1 LEU 105 HD23 -0.03 0.07 0.07 -0.04 0.89 0.95 2r2yA1 PHE 106 H -0.12 0.17 0.11 -0.55 8.34 7.94 2r2yA1 PHE 106 HA 0.04 0.30 1.05 -0.75 4.62 5.25 2r2yA1 PHE 106 HB2 -0.09 -0.08 -0.03 -0.04 3.15 2.91 2r2yA1 PHE 106 HB3 0.01 0.06 -0.07 -0.04 3.06 3.02 2r2yA1 PHE 106 HD2 -0.02 0.03 -0.16 -0.04 7.28 7.09 2r2yA1 PHE 106 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.20 2r2yA1 PHE 106 HZ -0.01 0.03 -0.11 -0.04 7.32 7.19 2r2yA1 PHE 107 H 0.44 0.73 0.39 -0.55 8.34 9.34 2r2yA1 PHE 107 HA 0.29 0.24 0.86 -0.75 4.62 5.25 2r2yA1 PHE 107 HB2 0.49 -0.08 -0.08 -0.04 3.15 3.45 2r2yA1 PHE 107 HB3 0.32 0.05 -0.02 -0.04 3.06 3.36 2r2yA1 PHE 107 HD2 0.30 0.07 -0.27 -0.04 7.28 7.34 2r2yA1 PHE 107 HE2 0.10 -0.03 -0.18 -0.04 7.38 7.23 2r2yA1 PHE 107 HZ 0.34 -0.01 -0.16 -0.04 7.32 7.44 2r2yA1 TRP 108 H 0.26 0.60 0.19 -0.55 7.97 8.47 2r2yA1 TRP 108 HA 0.28 0.26 0.91 -0.75 4.62 5.31 2r2yA1 TRP 108 HB2 0.15 0.05 -0.05 -0.04 3.23 3.33 2r2yA1 TRP 108 HB3 0.14 -0.03 -0.17 -0.04 3.23 3.13 2r2yA1 TRP 108 HD1 0.07 -0.02 -0.37 -0.04 7.22 6.86 2r2yA1 TRP 108 HE1 0.05 0.34 0.09 -0.04 10.20 10.64 2r2yA1 TRP 108 HE3 0.12 0.14 -0.17 -0.04 7.59 7.63 2r2yA1 TRP 108 HZ2 0.09 0.10 -0.00 -0.04 7.44 7.59 2r2yA1 TRP 108 HZ3 0.09 0.03 -0.06 -0.04 7.13 7.15 2r2yA1 TRP 108 HH2 0.08 0.02 -0.05 -0.04 7.19 7.21 2r2yA1 MET 109 H 0.42 0.64 0.26 -0.55 8.47 9.24 2r2yA1 MET 109 HA 0.20 0.05 0.56 -0.75 4.52 4.58 2r2yA1 MET 109 HB2 0.24 0.02 0.16 -0.04 2.15 2.53 2r2yA1 MET 109 HB3 0.16 -0.07 0.11 -0.04 2.03 2.18 2r2yA1 MET 109 HG2 0.27 0.15 0.10 -0.04 2.63 3.11 2r2yA1 MET 109 HG3 0.07 -0.05 0.06 -0.04 2.56 2.60 2r2yA1 MET 109 HE3 -0.76 -0.00 -0.09 -0.04 2.10 1.21 2r2yA1 GLN 110 H 0.07 0.53 0.29 -0.55 8.47 8.80 2r2yA1 GLN 110 HA 0.09 0.26 0.85 -0.75 4.36 4.79 2r2yA1 GLN 110 HB2 -0.11 -0.08 -0.29 -0.04 2.15 1.62 2r2yA1 GLN 110 HB3 -0.07 -0.02 0.04 -0.04 2.02 1.93 2r2yA1 GLN 110 HG2 -0.54 0.06 -0.07 -0.04 2.40 1.81 2r2yA1 GLN 110 HG3 -0.76 0.10 -0.21 -0.04 2.39 1.47 2r2yA1 GLN 110 HE21 -0.34 0.45 0.01 -0.04 6.97 7.05 2r2yA1 GLN 110 HE22 -1.92 0.03 -0.07 -0.04 7.69 5.69 2r2yA1 GLU 111 H 0.10 0.03 0.10 -0.55 8.60 8.28 2r2yA1 GLU 111 HA 0.06 0.10 0.64 -0.75 4.29 4.34 2r2yA1 GLU 111 HB2 0.11 0.07 0.11 -0.04 2.09 2.34 2r2yA1 GLU 111 HB3 0.09 -0.01 0.16 -0.04 1.99 2.19 2r2yA1 GLU 111 HG2 0.09 -0.04 0.17 -0.04 2.34 2.52 2r2yA1 GLU 111 HG3 0.16 0.02 0.14 -0.04 2.34 2.62 2r2yA1 PRO 112 HA 0.09 0.14 0.21 -0.51 4.44 4.37 2r2yA1 PRO 112 HB2 0.05 -0.00 0.01 -0.04 2.28 2.30 2r2yA1 PRO 112 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 2r2yA1 PRO 112 HG2 0.04 -0.05 0.13 -0.04 2.03 2.10 2r2yA1 PRO 112 HG3 0.04 0.05 0.12 -0.04 2.03 2.20 2r2yA1 PRO 112 HD2 0.05 0.02 0.23 -0.04 3.68 3.94 2r2yA1 PRO 112 HD3 0.05 0.16 0.27 -0.04 3.65 4.09 2r2yA1 LYS 113 H 0.05 0.04 -0.06 -0.55 8.42 7.90 2r2yA1 LYS 113 HA 0.05 0.21 0.82 -0.75 4.32 4.64 2r2yA1 LYS 113 HB2 0.04 -0.02 0.06 -0.04 1.87 1.91 2r2yA1 LYS 113 HB3 0.03 -0.11 0.10 -0.04 1.79 1.77 2r2yA1 LYS 113 HG2 0.03 0.09 0.00 -0.04 1.46 1.54 2r2yA1 LYS 113 HG3 0.03 -0.00 0.01 -0.04 1.46 1.46 2r2yA1 LYS 113 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 2r2yA1 LYS 113 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 2r2yA1 LYS 113 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2r2yA1 LYS 113 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2r2yA1 THR 114 H 0.05 0.18 0.15 -0.55 8.28 8.10 2r2yA1 THR 114 HA 0.08 0.23 0.56 -0.75 4.39 4.50 2r2yA1 THR 114 HB 0.08 0.02 0.12 -0.04 4.32 4.50 2r2yA1 THR 114 HG23 0.08 0.05 -0.03 -0.04 1.22 1.28 2r2yA1 ASP 115 H 0.02 0.09 -0.20 -0.55 8.40 7.76 2r2yA1 ASP 115 HA 0.00 0.10 0.22 -0.75 4.63 4.20 2r2yA1 ASP 115 HB2 -0.01 0.01 0.00 -0.04 2.71 2.67 2r2yA1 ASP 115 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 2r2yA1 GLN 116 H -0.03 0.15 -0.39 -0.55 8.47 7.65 2r2yA1 GLN 116 HA -0.17 0.18 0.66 -0.75 4.36 4.28 2r2yA1 GLN 116 HB2 -0.11 0.05 0.02 -0.04 2.15 2.06 2r2yA1 GLN 116 HB3 -0.65 0.00 0.10 -0.04 2.02 1.43 2r2yA1 GLN 116 HG2 -0.13 0.05 -0.04 -0.04 2.40 2.23 2r2yA1 GLN 116 HG3 -0.06 -0.07 -0.13 -0.04 2.39 2.09 2r2yA1 GLN 116 HE21 0.02 0.04 -0.00 -0.04 6.97 6.98 2r2yA1 GLN 116 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.59 2r2yA1 ASP 117 H -0.03 0.54 -0.14 -0.55 8.40 8.22 2r2yA1 ASP 117 HA -0.08 0.03 0.27 -0.75 4.63 4.10 2r2yA1 ASP 117 HB2 0.09 0.09 0.16 -0.04 2.71 3.01 2r2yA1 ASP 117 HB3 0.12 0.01 -0.02 -0.04 2.70 2.77 2r2yA1 GLU 118 H -0.01 0.22 -0.15 -0.55 8.60 8.11 2r2yA1 GLU 118 HA 0.08 0.09 0.38 -0.75 4.29 4.08 2r2yA1 GLU 118 HB2 0.01 0.04 0.08 -0.04 2.09 2.19 2r2yA1 GLU 118 HB3 0.03 0.03 0.00 -0.04 1.99 2.01 2r2yA1 GLU 118 HG2 0.12 -0.00 0.00 -0.04 2.34 2.42 2r2yA1 GLU 118 HG3 0.06 0.05 0.02 -0.04 2.34 2.43 2r2yA1 GLU 119 H -0.12 0.13 -0.27 -0.55 8.60 7.79 2r2yA1 GLU 119 HA -0.05 0.07 0.56 -0.75 4.29 4.11 2r2yA1 GLU 119 HB2 -0.09 0.01 0.10 -0.04 2.09 2.06 2r2yA1 GLU 119 HB3 -0.23 0.07 0.13 -0.04 1.99 1.92 2r2yA1 GLU 119 HG2 -0.09 0.01 -0.00 -0.04 2.34 2.22 2r2yA1 GLU 119 HG3 -0.10 0.02 -0.21 -0.04 2.34 2.01 2r2yA1 HIS 120 H -0.33 0.59 -0.09 -0.55 8.41 8.04 2r2yA1 HIS 120 HA -0.19 0.05 0.47 -0.75 4.63 4.21 2r2yA1 HIS 120 HB2 -0.60 0.13 0.11 -0.04 3.26 2.87 2r2yA1 HIS 120 HB3 -1.34 -0.04 -0.07 -0.04 3.20 1.71 2r2yA1 HIS 120 HD2 -0.22 -0.05 -0.12 -0.04 6.97 6.54 2r2yA1 HIS 120 HE1 0.02 0.04 0.05 -0.04 7.75 7.81 2r2yA1 CYS 121 H -0.12 0.51 -0.19 -0.55 8.50 8.16 2r2yA1 CYS 121 HA 0.32 -0.02 0.29 -0.75 4.58 4.42 2r2yA1 CYS 121 HB2 -0.08 0.03 0.04 -0.04 2.97 2.92 2r2yA1 CYS 121 HB3 0.10 0.14 0.16 -0.04 2.97 3.33 2r2yA1 ARG 122 H 0.03 0.49 -0.15 -0.55 8.46 8.27 2r2yA1 ARG 122 HA 0.06 0.01 0.37 -0.75 4.34 4.03 2r2yA1 ARG 122 HB2 0.01 0.07 0.22 -0.04 1.90 2.16 2r2yA1 ARG 122 HB3 0.02 -0.01 -0.02 -0.04 1.80 1.75 2r2yA1 ARG 122 HG2 0.03 -0.03 0.06 -0.04 1.67 1.69 2r2yA1 ARG 122 HG3 0.03 0.04 0.06 -0.04 1.67 1.76 2r2yA1 ARG 122 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 2r2yA1 ARG 122 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 2r2yA1 LYS 123 H 0.02 0.57 -0.21 -0.55 8.42 8.25 2r2yA1 LYS 123 HA 0.03 0.01 0.39 -0.75 4.32 3.99 2r2yA1 LYS 123 HB2 0.05 0.10 0.15 -0.04 1.87 2.13 2r2yA1 LYS 123 HB3 0.05 -0.03 0.00 -0.04 1.79 1.78 2r2yA1 LYS 123 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 2r2yA1 LYS 123 HG3 0.02 0.15 0.09 -0.04 1.46 1.67 2r2yA1 LYS 123 HD2 0.10 -0.04 -0.05 -0.04 1.69 1.66 2r2yA1 LYS 123 HD3 0.08 0.02 0.04 -0.04 1.68 1.77 2r2yA1 LYS 123 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2r2yA1 LYS 123 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 2r2yA1 VAL 124 H 0.02 0.57 -0.20 -0.55 8.24 8.08 2r2yA1 VAL 124 HA 0.00 0.01 0.41 -0.75 4.13 3.80 2r2yA1 VAL 124 HB -0.05 0.14 0.12 -0.04 2.12 2.29 2r2yA1 VAL 124 HG13 -0.27 -0.03 -0.21 -0.04 0.97 0.43 2r2yA1 VAL 124 HG23 -0.14 0.04 -0.10 -0.04 0.95 0.70 2r2yA1 ASN 125 H 0.07 0.52 -0.09 -0.55 8.53 8.49 2r2yA1 ASN 125 HA 0.03 -0.03 0.33 -0.75 4.76 4.34 2r2yA1 ASN 125 HB2 0.06 0.14 0.19 -0.04 2.88 3.23 2r2yA1 ASN 125 HB3 0.04 -0.03 0.07 -0.04 2.79 2.83 2r2yA1 ASN 125 HD21 0.20 0.45 0.19 -0.04 7.03 7.83 2r2yA1 ASN 125 HD22 0.13 0.02 -0.01 -0.04 7.74 7.84 2r2yA1 GLU 126 H 0.03 0.58 -0.14 -0.55 8.60 8.53 2r2yA1 GLU 126 HA 0.02 -0.01 0.48 -0.75 4.29 4.03 2r2yA1 GLU 126 HB2 0.02 0.10 0.14 -0.04 2.09 2.31 2r2yA1 GLU 126 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.93 2r2yA1 GLU 126 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 2r2yA1 GLU 126 HG3 0.02 0.09 0.07 -0.04 2.34 2.48 2r2yA1 CYS 127 H 0.02 0.55 -0.17 -0.55 8.50 8.35 2r2yA1 CYS 127 HA 0.01 0.14 0.41 -0.75 4.58 4.38 2r2yA1 CYS 127 HB2 0.01 0.05 0.10 -0.04 2.97 3.09 2r2yA1 CYS 127 HB3 0.01 -0.08 -0.02 -0.04 2.97 2.83 2r2yA1 LEU 128 H 0.00 0.45 -0.22 -0.55 8.37 8.06 2r2yA1 LEU 128 HA -0.02 0.10 0.33 -0.75 4.35 4.01 2r2yA1 LEU 128 HB2 -0.03 0.05 0.01 -0.04 1.64 1.64 2r2yA1 LEU 128 HB3 -0.06 -0.07 -0.11 -0.04 1.64 1.36 2r2yA1 LEU 128 HG 0.01 0.16 -0.04 -0.04 1.64 1.72 2r2yA1 LEU 128 HD13 -0.13 -0.04 -0.18 -0.04 0.93 0.54 2r2yA1 LEU 128 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.68 2r2yA1 ASN 129 H 0.01 0.45 -0.12 -0.55 8.53 8.32 2r2yA1 ASN 129 HA 0.01 -0.02 0.81 -0.75 4.76 4.81 2r2yA1 ASN 129 HB2 0.01 0.16 0.12 -0.04 2.88 3.13 2r2yA1 ASN 129 HB3 0.01 -0.06 0.16 -0.04 2.79 2.86 2r2yA1 ASN 129 HD21 -0.01 0.12 0.09 -0.04 7.03 7.18 2r2yA1 ASN 129 HD22 0.01 0.05 0.11 -0.04 7.74 7.87 2r2yA1 ASN 130 H 0.01 0.44 -0.20 -0.55 8.53 8.24 2r2yA1 ASN 130 HA 0.02 0.13 0.46 -0.75 4.76 4.62 2r2yA1 ASN 130 HB2 0.01 0.30 0.16 -0.04 2.88 3.31 2r2yA1 ASN 130 HB3 0.02 -0.06 0.08 -0.04 2.79 2.78 2r2yA1 ASN 130 HD21 0.01 -0.06 -0.08 -0.04 7.03 6.86 2r2yA1 ASN 130 HD22 0.02 -0.11 -0.55 -0.04 7.74 7.05