============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 13 0.840 38.306 127.425 10.089 -99.200 -91.000 TYR 19 0.840 40.219 138.276 13.799 -99.200 -91.000 TYR 25 0.840 29.714 139.411 26.313 -99.200 -91.000 HIS 29 0.900 22.262 137.401 15.578 -99.200 -91.000 TYR 32 0.840 12.380 140.605 7.511 -99.200 -91.000 TYR 43 0.840 23.255 132.565 1.562 -99.200 -91.000 PHE 53 1.000 23.677 131.341 10.616 -99.200 -91.000 HIS 54 0.900 29.539 131.537 16.642 -99.200 -91.000 TRP 68 1.040 29.818 125.071 19.722 -99.200 -91.000 TRP6 68 1.020 27.799 126.059 18.990 -99.200 -91.000 TRP 73 1.040 33.429 138.226 10.064 -99.200 -91.000 TRP6 73 1.020 34.497 139.663 11.610 -99.200 -91.000 TYR 93 0.840 10.750 127.450 9.154 -99.200 -91.000 TYR 101 0.840 10.052 133.041 15.910 -99.200 -91.000 TYR 102 0.840 4.842 132.089 17.880 -99.200 -91.000 TYR 119 0.840 32.287 127.110 24.873 -99.200 -91.000 HIS 129 0.900 22.594 142.254 14.904 -99.200 -91.000 TRP 132 1.040 26.212 142.045 20.971 -99.200 -91.000 TRP6 132 1.020 27.565 142.555 22.841 -99.200 -91.000 TYR 136 0.840 12.441 145.902 15.679 -99.200 -91.000 HIS 139 0.900 11.602 139.704 12.398 -99.200 -91.000 TRP 147 1.040 15.715 139.587 25.688 -99.200 -91.000 TRP6 147 1.020 16.915 138.207 24.188 -99.200 -91.000 PHE 150 1.000 15.268 132.860 24.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ar3A1 MET 1 HA 0.02 -0.09 0.18 -0.75 4.52 3.87 2ar3A1 MET 1 HB2 0.03 -0.04 0.05 -0.04 2.15 2.15 2ar3A1 MET 1 HB3 0.02 -0.02 0.03 -0.04 2.03 2.02 2ar3A1 MET 1 HG2 0.04 -0.02 -0.10 -0.04 2.63 2.51 2ar3A1 MET 1 HG3 0.06 0.12 -0.37 -0.04 2.56 2.33 2ar3A1 MET 1 HE3 0.05 -0.02 -0.13 -0.04 2.10 1.97 2ar3A1 GLU 2 H 0.04 0.03 0.09 -0.55 8.60 8.21 2ar3A1 GLU 2 HA 0.05 0.10 0.48 -0.75 4.29 4.17 2ar3A1 GLU 2 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 2ar3A1 GLU 2 HB3 0.04 -0.05 0.11 -0.04 1.99 2.04 2ar3A1 GLU 2 HG2 0.06 -0.05 -0.42 -0.04 2.34 1.88 2ar3A1 GLU 2 HG3 0.06 0.04 -0.04 -0.04 2.34 2.35 2ar3A1 ILE 3 H 0.10 0.19 0.12 -0.55 8.25 8.11 2ar3A1 ILE 3 HA 0.13 0.18 0.86 -0.75 4.18 4.60 2ar3A1 ILE 3 HB 0.24 -0.03 0.16 -0.04 1.89 2.23 2ar3A1 ILE 3 HG12 0.17 -0.03 -0.14 -0.04 1.49 1.45 2ar3A1 ILE 3 HG13 0.12 0.13 -0.15 -0.04 1.21 1.27 2ar3A1 ILE 3 HG23 0.36 -0.01 -0.18 -0.04 0.93 1.06 2ar3A1 ILE 3 HD13 0.18 -0.00 -0.04 -0.04 0.88 0.98 2ar3A1 ARG 4 H 0.08 0.49 0.25 -0.55 8.46 8.73 2ar3A1 ARG 4 HA 0.05 0.04 0.49 -0.75 4.34 4.17 2ar3A1 ARG 4 HB2 0.05 0.01 0.12 -0.04 1.90 2.04 2ar3A1 ARG 4 HB3 0.04 -0.07 -0.01 -0.04 1.80 1.72 2ar3A1 ARG 4 HG2 0.03 0.00 0.09 -0.04 1.67 1.76 2ar3A1 ARG 4 HG3 0.03 -0.04 0.01 -0.04 1.67 1.63 2ar3A1 ARG 4 HD2 0.02 0.16 -0.12 -0.04 3.22 3.24 2ar3A1 ARG 4 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 2ar3A1 LYS 5 H 0.02 0.14 0.21 -0.55 8.42 8.24 2ar3A1 LYS 5 HA -0.03 0.18 0.99 -0.75 4.32 4.70 2ar3A1 LYS 5 HB2 0.00 -0.03 0.18 -0.04 1.87 1.98 2ar3A1 LYS 5 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 2ar3A1 LYS 5 HG2 -0.07 0.02 -0.02 -0.04 1.46 1.35 2ar3A1 LYS 5 HG3 0.02 0.09 -0.11 -0.04 1.46 1.41 2ar3A1 LYS 5 HD2 0.04 0.02 0.01 -0.04 1.69 1.73 2ar3A1 LYS 5 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2ar3A1 LYS 5 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2ar3A1 LYS 5 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2ar3A1 LYS 6 H -0.06 0.69 0.09 -0.55 8.42 8.59 2ar3A1 LYS 6 HA -0.02 0.09 0.57 -0.75 4.32 4.20 2ar3A1 LYS 6 HB2 -0.00 -0.05 -0.22 -0.04 1.87 1.55 2ar3A1 LYS 6 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.73 2ar3A1 LYS 6 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.38 2ar3A1 LYS 6 HG3 -0.02 0.06 0.01 -0.04 1.46 1.48 2ar3A1 LYS 6 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2ar3A1 LYS 6 HD3 0.01 -0.09 -0.06 -0.04 1.68 1.50 2ar3A1 LYS 6 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.98 2ar3A1 LYS 6 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.89 2ar3A1 LEU 7 H -0.05 0.02 -0.05 -0.55 8.37 7.75 2ar3A1 LEU 7 HA -0.10 0.16 0.43 -0.75 4.35 4.08 2ar3A1 LEU 7 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 2ar3A1 LEU 7 HB3 -0.05 0.12 -0.02 -0.04 1.64 1.65 2ar3A1 LEU 7 HG -0.07 -0.13 -0.03 -0.04 1.64 1.37 2ar3A1 LEU 7 HD13 -0.07 0.00 -0.07 -0.04 0.93 0.75 2ar3A1 LEU 7 HD23 -0.20 0.03 -0.42 -0.04 0.89 0.26 2ar3A1 VAL 8 H -0.07 0.49 0.30 -0.55 8.24 8.41 2ar3A1 VAL 8 HA -0.06 0.05 0.52 -0.75 4.13 3.89 2ar3A1 VAL 8 HB -0.09 0.04 0.20 -0.04 2.12 2.24 2ar3A1 VAL 8 HG13 0.08 -0.00 -0.10 -0.04 0.97 0.90 2ar3A1 VAL 8 HG23 -0.03 0.09 0.11 -0.04 0.95 1.08 2ar3A1 VAL 9 H -0.05 0.14 0.19 -0.55 8.24 7.96 2ar3A1 VAL 9 HA -0.09 0.16 0.51 -0.75 4.13 3.96 2ar3A1 VAL 9 HB -0.10 -0.05 0.11 -0.04 2.12 2.03 2ar3A1 VAL 9 HG13 -0.05 0.03 0.06 -0.04 0.97 0.96 2ar3A1 VAL 9 HG23 -0.08 -0.04 -0.00 -0.04 0.95 0.79 2ar3A1 PRO 10 HA -1.79 0.14 0.38 -0.51 4.44 2.66 2ar3A1 PRO 10 HB2 -0.29 -0.02 0.06 -0.04 2.28 1.98 2ar3A1 PRO 10 HB3 -0.51 0.06 0.07 -0.04 2.02 1.60 2ar3A1 PRO 10 HG2 -0.16 0.03 0.08 -0.04 2.03 1.94 2ar3A1 PRO 10 HG3 -0.25 0.10 0.08 -0.04 2.03 1.92 2ar3A1 PRO 10 HD2 -0.16 0.05 0.21 -0.04 3.68 3.73 2ar3A1 PRO 10 HD3 -0.14 0.22 0.23 -0.04 3.65 3.92 2ar3A1 SER 11 H -0.20 0.11 -0.18 -0.55 8.46 7.64 2ar3A1 SER 11 HA -0.14 0.08 0.38 -0.75 4.49 4.05 2ar3A1 SER 11 HB2 -0.07 0.03 0.08 -0.04 3.95 3.94 2ar3A1 SER 11 HB3 -0.09 -0.01 0.09 -0.04 3.93 3.87 2ar3A1 LYS 12 H -0.13 0.39 -0.51 -0.55 8.42 7.62 2ar3A1 LYS 12 HA -0.02 0.13 0.75 -0.75 4.32 4.43 2ar3A1 LYS 12 HB2 -0.03 0.12 0.09 -0.04 1.87 2.01 2ar3A1 LYS 12 HB3 -0.02 0.02 0.17 -0.04 1.79 1.93 2ar3A1 LYS 12 HG2 -0.04 -0.00 -0.04 -0.04 1.46 1.33 2ar3A1 LYS 12 HG3 -0.05 -0.15 -0.10 -0.04 1.46 1.11 2ar3A1 LYS 12 HD2 -0.05 -0.07 0.04 -0.04 1.69 1.57 2ar3A1 LYS 12 HD3 -0.05 0.00 0.12 -0.04 1.68 1.71 2ar3A1 LYS 12 HE2 -0.07 0.21 -0.07 -0.04 2.99 3.02 2ar3A1 LYS 12 HE3 -0.05 -0.05 0.01 -0.04 2.99 2.86 2ar3A1 TYR 13 H -0.01 0.52 -0.32 -0.55 8.29 7.93 2ar3A1 TYR 13 HA -0.08 0.07 0.33 -0.75 4.56 4.13 2ar3A1 TYR 13 HB2 -0.06 0.04 0.10 -0.04 3.06 3.10 2ar3A1 TYR 13 HB3 -0.08 0.08 -0.19 -0.04 2.98 2.75 2ar3A1 TYR 13 HD2 -0.07 -0.03 -0.12 -0.04 7.15 6.89 2ar3A1 TYR 13 HE2 -0.06 0.02 -0.13 -0.04 6.85 6.64 2ar3A1 GLY 14 H 0.06 0.17 -0.14 -0.55 8.43 7.97 2ar3A1 GLY 14 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 2ar3A1 GLY 14 HA3 0.01 0.01 0.24 -0.51 4.01 3.77 2ar3A1 THR 15 H 0.05 0.08 -0.77 -0.55 8.28 7.09 2ar3A1 THR 15 HA 0.10 0.12 0.75 -0.75 4.39 4.60 2ar3A1 THR 15 HB 0.02 0.11 0.01 -0.04 4.32 4.42 2ar3A1 THR 15 HG23 0.02 0.02 -0.30 -0.04 1.22 0.92 2ar3A1 LYS 16 H 0.05 0.44 0.08 -0.55 8.42 8.43 2ar3A1 LYS 16 HA 0.09 0.09 0.60 -0.75 4.32 4.34 2ar3A1 LYS 16 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 2ar3A1 LYS 16 HB3 -0.10 -0.08 0.01 -0.04 1.79 1.58 2ar3A1 LYS 16 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 2ar3A1 LYS 16 HG3 -0.05 -0.03 0.05 -0.04 1.46 1.39 2ar3A1 LYS 16 HD2 -0.10 -0.07 0.06 -0.04 1.69 1.54 2ar3A1 LYS 16 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.52 2ar3A1 LYS 16 HE2 -0.05 -0.11 -0.05 -0.04 2.99 2.73 2ar3A1 LYS 16 HE3 -0.10 0.01 0.03 -0.04 2.99 2.88 2ar3A1 CYS 17 H -0.06 0.55 -0.02 -0.55 8.50 8.42 2ar3A1 CYS 17 HA -0.42 0.09 0.35 -0.75 4.58 3.85 2ar3A1 CYS 17 HB2 -0.36 -0.05 0.07 -0.04 2.97 2.60 2ar3A1 CYS 17 HB3 -0.33 0.19 -0.05 -0.04 2.97 2.74 2ar3A1 PRO 18 HA -0.16 -0.03 0.16 -0.51 4.44 3.90 2ar3A1 PRO 18 HB2 -0.55 -0.06 -0.00 -0.04 2.28 1.62 2ar3A1 PRO 18 HB3 -0.11 0.10 0.08 -0.04 2.02 2.05 2ar3A1 PRO 18 HG2 -0.53 -0.03 -0.11 -0.04 2.03 1.32 2ar3A1 PRO 18 HG3 0.25 0.04 -0.06 -0.04 2.03 2.22 2ar3A1 PRO 18 HD2 -0.43 0.09 -0.18 -0.04 3.68 3.11 2ar3A1 PRO 18 HD3 0.09 0.18 -0.34 -0.04 3.65 3.54 2ar3A1 TYR 19 H -0.22 0.13 -0.40 -0.55 8.29 7.25 2ar3A1 TYR 19 HA -0.06 0.16 1.08 -0.75 4.56 4.99 2ar3A1 TYR 19 HB2 -0.18 -0.03 -0.00 -0.04 3.06 2.80 2ar3A1 TYR 19 HB3 -0.08 0.13 0.04 -0.04 2.98 3.03 2ar3A1 TYR 19 HD2 -0.11 0.02 -0.06 -0.04 7.15 6.96 2ar3A1 TYR 19 HE2 0.24 -0.03 -0.07 -0.04 6.85 6.95 2ar3A1 THR 20 H 0.07 0.04 0.17 -0.55 8.28 8.01 2ar3A1 THR 20 HA -0.05 0.23 0.64 -0.75 4.39 4.46 2ar3A1 THR 20 HB -0.00 0.07 0.12 -0.04 4.32 4.46 2ar3A1 THR 20 HG23 0.00 -0.01 0.07 -0.04 1.22 1.24 2ar3A1 MET 21 H -0.04 0.61 -0.01 -0.55 8.47 8.48 2ar3A1 MET 21 HA -0.04 0.11 0.60 -0.75 4.52 4.43 2ar3A1 MET 21 HB2 -0.06 0.04 -0.43 -0.04 2.15 1.66 2ar3A1 MET 21 HB3 -0.06 -0.04 -0.57 -0.04 2.03 1.32 2ar3A1 MET 21 HG2 -0.10 -0.06 -0.74 -0.04 2.63 1.69 2ar3A1 MET 21 HG3 -0.07 0.20 -0.14 -0.04 2.56 2.52 2ar3A1 MET 21 HE3 -0.15 0.00 -0.34 -0.04 2.10 1.57 2ar3A1 LYS 22 H -0.05 0.23 0.03 -0.55 8.42 8.08 2ar3A1 LYS 22 HA -0.07 0.16 0.78 -0.75 4.32 4.44 2ar3A1 LYS 22 HB2 -0.02 -0.07 0.00 -0.04 1.87 1.74 2ar3A1 LYS 22 HB3 -0.03 -0.03 0.16 -0.04 1.79 1.85 2ar3A1 LYS 22 HG2 -0.03 0.14 -0.11 -0.04 1.46 1.43 2ar3A1 LYS 22 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 2ar3A1 LYS 22 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 2ar3A1 LYS 22 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2ar3A1 LYS 22 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2ar3A1 LYS 22 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.88 2ar3A1 PRO 23 HA -0.14 0.03 0.34 -0.51 4.44 4.16 2ar3A1 PRO 23 HB2 -0.47 0.03 0.03 -0.04 2.28 1.83 2ar3A1 PRO 23 HB3 -0.35 -0.01 -0.02 -0.04 2.02 1.59 2ar3A1 PRO 23 HG2 -1.43 -0.05 -0.07 -0.04 2.03 0.43 2ar3A1 PRO 23 HG3 -0.41 0.18 -0.09 -0.04 2.03 1.67 2ar3A1 PRO 23 HD2 -0.35 0.06 0.14 -0.04 3.68 3.49 2ar3A1 PRO 23 HD3 -0.24 0.38 -0.01 -0.04 3.65 3.74 2ar3A1 LYS 24 H -0.05 0.47 0.48 -0.55 8.42 8.76 2ar3A1 LYS 24 HA -0.19 0.19 0.87 -0.75 4.32 4.43 2ar3A1 LYS 24 HB2 -0.15 0.08 -0.01 -0.04 1.87 1.75 2ar3A1 LYS 24 HB3 -0.30 -0.01 0.12 -0.04 1.79 1.56 2ar3A1 LYS 24 HG2 -1.04 -0.06 -0.00 -0.04 1.46 0.32 2ar3A1 LYS 24 HG3 -0.29 0.03 0.14 -0.04 1.46 1.29 2ar3A1 LYS 24 HD2 -0.08 0.02 0.02 -0.04 1.69 1.61 2ar3A1 LYS 24 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 2ar3A1 LYS 24 HE2 -0.06 -0.03 0.00 -0.04 2.99 2.85 2ar3A1 LYS 24 HE3 -0.08 0.01 0.03 -0.04 2.99 2.91 2ar3A1 TYR 25 H 0.09 0.34 0.47 -0.55 8.29 8.64 2ar3A1 TYR 25 HA 0.12 0.28 0.91 -0.75 4.56 5.11 2ar3A1 TYR 25 HB2 0.25 -0.13 -0.12 -0.04 3.06 3.02 2ar3A1 TYR 25 HB3 0.35 0.13 0.10 -0.04 2.98 3.52 2ar3A1 TYR 25 HD2 0.13 0.07 -0.12 -0.04 7.15 7.19 2ar3A1 TYR 25 HE2 0.12 -0.02 -0.06 -0.04 6.85 6.84 2ar3A1 ILE 26 H 0.30 0.67 0.36 -0.55 8.25 9.03 2ar3A1 ILE 26 HA 0.16 0.15 0.98 -0.75 4.18 4.72 2ar3A1 ILE 26 HB 0.17 -0.04 0.13 -0.04 1.89 2.11 2ar3A1 ILE 26 HG12 0.03 0.01 -0.10 -0.04 1.49 1.39 2ar3A1 ILE 26 HG13 0.07 -0.02 -0.45 -0.04 1.21 0.78 2ar3A1 ILE 26 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.92 2ar3A1 ILE 26 HD13 0.03 0.00 -0.14 -0.04 0.88 0.74 2ar3A1 THR 27 H 0.24 0.76 0.25 -0.55 8.28 8.98 2ar3A1 THR 27 HA 0.23 0.28 0.93 -0.75 4.39 5.08 2ar3A1 THR 27 HB 0.26 -0.05 -0.08 -0.04 4.32 4.41 2ar3A1 THR 27 HG23 -0.12 -0.02 -0.46 -0.04 1.22 0.57 2ar3A1 VAL 28 H 0.11 0.74 0.37 -0.55 8.24 8.91 2ar3A1 VAL 28 HA 0.14 0.23 1.06 -0.75 4.13 4.80 2ar3A1 VAL 28 HB 0.34 -0.06 0.13 -0.04 2.12 2.49 2ar3A1 VAL 28 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 2ar3A1 VAL 28 HG23 0.24 0.03 -0.10 -0.04 0.95 1.09 2ar3A1 HIS 29 H 0.19 0.77 0.46 -0.55 8.41 9.28 2ar3A1 HIS 29 HA 0.06 0.08 0.95 -0.75 4.63 4.97 2ar3A1 HIS 29 HB2 0.00 -0.04 -0.05 -0.04 3.26 3.13 2ar3A1 HIS 29 HB3 0.08 0.00 0.08 -0.04 3.20 3.32 2ar3A1 HIS 29 HD2 0.10 0.09 -0.21 -0.04 6.97 6.91 2ar3A1 HIS 29 HE1 -0.37 0.13 -0.26 -0.04 7.75 7.22 2ar3A1 ASN 30 H 0.17 0.33 0.29 -0.55 8.53 8.78 2ar3A1 ASN 30 HA 0.11 0.29 0.91 -0.75 4.76 5.31 2ar3A1 ASN 30 HB2 -0.01 -0.18 0.25 -0.04 2.88 2.90 2ar3A1 ASN 30 HB3 -0.01 -0.06 0.11 -0.04 2.79 2.78 2ar3A1 ASN 30 HD21 0.24 0.05 0.02 -0.04 7.03 7.30 2ar3A1 ASN 30 HD22 0.13 0.26 0.34 -0.04 7.74 8.44 2ar3A1 THR 31 H 0.09 0.46 0.23 -0.55 8.28 8.52 2ar3A1 THR 31 HA 0.05 0.24 0.56 -0.75 4.39 4.48 2ar3A1 THR 31 HB -0.02 0.09 0.02 -0.04 4.32 4.37 2ar3A1 THR 31 HG23 -0.11 0.07 -0.27 -0.04 1.22 0.87 2ar3A1 TYR 32 H 0.30 -0.05 -0.14 -0.55 8.29 7.85 2ar3A1 TYR 32 HA 0.21 -0.02 0.18 -0.75 4.56 4.18 2ar3A1 TYR 32 HB2 0.06 -0.04 -0.14 -0.04 3.06 2.90 2ar3A1 TYR 32 HB3 0.01 0.25 0.06 -0.04 2.98 3.26 2ar3A1 TYR 32 HD2 -0.58 -0.02 0.04 -0.04 7.15 6.55 2ar3A1 TYR 32 HE2 -0.19 0.03 0.02 -0.04 6.85 6.67 2ar3A1 ASN 33 H 0.05 -0.03 -0.07 -0.55 8.53 7.93 2ar3A1 ASN 33 HA -0.11 0.25 0.61 -0.75 4.76 4.75 2ar3A1 ASN 33 HB2 -0.01 0.29 -0.36 -0.04 2.88 2.77 2ar3A1 ASN 33 HB3 -0.05 -0.16 -0.10 -0.04 2.79 2.44 2ar3A1 ASN 33 HD21 -0.08 0.08 -0.04 -0.04 7.03 6.95 2ar3A1 ASN 33 HD22 -0.07 -0.09 -0.07 -0.04 7.74 7.47 2ar3A1 ASP 34 H -0.04 0.33 0.02 -0.55 8.40 8.17 2ar3A1 ASP 34 HA 0.12 0.00 0.99 -0.75 4.63 4.99 2ar3A1 ASP 34 HB2 0.05 0.10 0.15 -0.04 2.71 2.97 2ar3A1 ASP 34 HB3 0.22 0.07 0.19 -0.04 2.70 3.14 2ar3A1 ALA 35 H -0.21 0.10 -0.19 -0.55 8.40 7.55 2ar3A1 ALA 35 HA -0.04 0.29 0.94 -0.75 4.34 4.77 2ar3A1 ALA 35 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.30 2ar3A1 PRO 36 HA -0.24 0.07 0.53 -0.51 4.44 4.29 2ar3A1 PRO 36 HB2 0.05 -0.07 0.07 -0.04 2.28 2.30 2ar3A1 PRO 36 HB3 0.15 0.10 0.12 -0.04 2.02 2.35 2ar3A1 PRO 36 HG2 0.02 -0.12 0.07 -0.04 2.03 1.96 2ar3A1 PRO 36 HG3 0.06 0.17 0.07 -0.04 2.03 2.30 2ar3A1 PRO 36 HD2 0.01 0.15 0.24 -0.04 3.68 4.03 2ar3A1 PRO 36 HD3 0.10 0.22 0.15 -0.04 3.65 4.09 2ar3A1 ALA 37 H -0.01 0.13 0.12 -0.55 8.40 8.10 2ar3A1 ALA 37 HA 0.02 0.09 0.29 -0.75 4.34 3.99 2ar3A1 ALA 37 HB3 0.06 0.03 -0.08 -0.04 1.41 1.38 2ar3A1 GLU 38 H 0.04 0.05 -0.23 -0.55 8.60 7.91 2ar3A1 GLU 38 HA 0.05 0.16 0.31 -0.75 4.29 4.06 2ar3A1 GLU 38 HB2 0.04 -0.04 0.03 -0.04 2.09 2.09 2ar3A1 GLU 38 HB3 0.04 0.00 -0.05 -0.04 1.99 1.94 2ar3A1 GLU 38 HG2 0.03 0.04 -0.07 -0.04 2.34 2.30 2ar3A1 GLU 38 HG3 0.03 0.05 -0.00 -0.04 2.34 2.38 2ar3A1 ASN 39 H 0.03 0.10 -0.39 -0.55 8.53 7.73 2ar3A1 ASN 39 HA 0.06 0.11 0.42 -0.75 4.76 4.60 2ar3A1 ASN 39 HB2 0.01 0.09 0.06 -0.04 2.88 2.99 2ar3A1 ASN 39 HB3 0.02 0.03 -0.07 -0.04 2.79 2.73 2ar3A1 ASN 39 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 2ar3A1 ASN 39 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2ar3A1 GLU 40 H 0.05 0.43 -0.12 -0.55 8.60 8.41 2ar3A1 GLU 40 HA 0.16 0.04 0.33 -0.75 4.29 4.06 2ar3A1 GLU 40 HB2 0.12 0.04 0.07 -0.04 2.09 2.27 2ar3A1 GLU 40 HB3 0.26 0.04 -0.10 -0.04 1.99 2.15 2ar3A1 GLU 40 HG2 -0.03 0.01 -0.14 -0.04 2.34 2.14 2ar3A1 GLU 40 HG3 -0.06 -0.08 -0.13 -0.04 2.34 2.04 2ar3A1 VAL 41 H 0.15 0.54 -0.25 -0.55 8.24 8.13 2ar3A1 VAL 41 HA 0.03 0.08 0.42 -0.75 4.13 3.91 2ar3A1 VAL 41 HB 0.06 0.00 0.02 -0.04 2.12 2.16 2ar3A1 VAL 41 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.64 2ar3A1 VAL 41 HG23 0.16 0.00 -0.10 -0.04 0.95 0.97 2ar3A1 ASN 42 H 0.06 0.52 -0.09 -0.55 8.53 8.48 2ar3A1 ASN 42 HA 0.00 0.07 0.35 -0.75 4.76 4.43 2ar3A1 ASN 42 HB2 0.04 0.13 0.18 -0.04 2.88 3.18 2ar3A1 ASN 42 HB3 0.07 -0.04 0.12 -0.04 2.79 2.90 2ar3A1 ASN 42 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.95 2ar3A1 ASN 42 HD22 0.05 -0.03 -0.08 -0.04 7.74 7.64 2ar3A1 TYR 43 H 0.18 0.54 -0.26 -0.55 8.29 8.20 2ar3A1 TYR 43 HA 0.00 -0.00 0.43 -0.75 4.56 4.24 2ar3A1 TYR 43 HB2 0.02 -0.07 0.07 -0.04 3.06 3.04 2ar3A1 TYR 43 HB3 0.04 0.12 0.12 -0.04 2.98 3.22 2ar3A1 TYR 43 HD2 0.05 0.03 -0.04 -0.04 7.15 7.14 2ar3A1 TYR 43 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 2ar3A1 MET 44 H 0.08 0.41 -0.14 -0.55 8.47 8.26 2ar3A1 MET 44 HA -0.33 0.02 0.49 -0.75 4.52 3.94 2ar3A1 MET 44 HB2 0.08 -0.06 0.11 -0.04 2.15 2.23 2ar3A1 MET 44 HB3 -0.28 0.03 0.18 -0.04 2.03 1.93 2ar3A1 MET 44 HG2 -0.19 0.18 0.11 -0.04 2.63 2.69 2ar3A1 MET 44 HG3 -0.64 -0.19 -0.01 -0.04 2.56 1.68 2ar3A1 MET 44 HE3 -0.84 -0.03 -0.02 -0.04 2.10 1.18 2ar3A1 ILE 45 H -0.13 0.59 -0.09 -0.55 8.25 8.07 2ar3A1 ILE 45 HA -0.15 0.13 0.61 -0.75 4.18 4.02 2ar3A1 ILE 45 HB -0.09 -0.13 0.13 -0.04 1.89 1.76 2ar3A1 ILE 45 HG12 -0.07 0.14 0.08 -0.04 1.49 1.60 2ar3A1 ILE 45 HG13 -0.07 -0.01 -0.28 -0.04 1.21 0.82 2ar3A1 ILE 45 HG23 -0.15 0.08 0.07 -0.04 0.93 0.89 2ar3A1 ILE 45 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.68 2ar3A1 THR 46 H -0.16 0.18 -0.38 -0.55 8.28 7.38 2ar3A1 THR 46 HA -0.08 0.17 1.06 -0.75 4.39 4.79 2ar3A1 THR 46 HB -0.05 -0.11 -0.00 -0.04 4.32 4.12 2ar3A1 THR 46 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.08 2ar3A1 ASN 47 H -0.30 0.39 0.16 -0.55 8.53 8.24 2ar3A1 ASN 47 HA -0.10 -0.03 0.40 -0.75 4.76 4.29 2ar3A1 ASN 47 HB2 -0.14 -0.13 0.16 -0.04 2.88 2.74 2ar3A1 ASN 47 HB3 -0.45 0.03 0.19 -0.04 2.79 2.52 2ar3A1 ASN 47 HD21 -0.52 0.00 0.04 -0.04 7.03 6.51 2ar3A1 ASN 47 HD22 -1.71 0.09 -0.00 -0.04 7.74 6.08 2ar3A1 ASN 48 H -0.05 0.03 0.14 -0.55 8.53 8.10 2ar3A1 ASN 48 HA -0.05 0.36 0.85 -0.75 4.76 5.16 2ar3A1 ASN 48 HB2 -0.03 -0.07 0.12 -0.04 2.88 2.86 2ar3A1 ASN 48 HB3 -0.03 -0.01 0.20 -0.04 2.79 2.91 2ar3A1 ASN 48 HD21 -0.02 0.00 0.00 -0.04 7.03 6.97 2ar3A1 ASN 48 HD22 -0.02 -0.06 0.03 -0.04 7.74 7.65 2ar3A1 ASN 49 H -0.07 0.08 -0.31 -0.55 8.53 7.69 2ar3A1 ASN 49 HA -0.02 0.08 0.62 -0.75 4.76 4.68 2ar3A1 ASN 49 HB2 -0.02 0.07 0.06 -0.04 2.88 2.94 2ar3A1 ASN 49 HB3 0.01 0.00 -0.02 -0.04 2.79 2.74 2ar3A1 ASN 49 HD21 0.08 -0.02 -0.01 -0.04 7.03 7.04 2ar3A1 ASN 49 HD22 0.07 0.04 -0.00 -0.04 7.74 7.81 2ar3A1 GLU 50 H -0.04 0.08 0.10 -0.55 8.60 8.19 2ar3A1 GLU 50 HA 0.09 0.34 0.51 -0.75 4.29 4.47 2ar3A1 GLU 50 HB2 -0.19 -0.12 0.21 -0.04 2.09 1.95 2ar3A1 GLU 50 HB3 -0.36 0.05 0.24 -0.04 1.99 1.87 2ar3A1 GLU 50 HG2 -0.01 0.12 0.09 -0.04 2.34 2.49 2ar3A1 GLU 50 HG3 -0.07 -0.07 0.09 -0.04 2.34 2.25 2ar3A1 VAL 51 H 0.04 0.65 -0.60 -0.55 8.24 7.78 2ar3A1 VAL 51 HA 0.16 0.24 0.93 -0.75 4.13 4.71 2ar3A1 VAL 51 HB 0.06 -0.03 -0.01 -0.04 2.12 2.10 2ar3A1 VAL 51 HG13 0.13 -0.00 -0.06 -0.04 0.97 0.99 2ar3A1 VAL 51 HG23 0.05 -0.04 -0.19 -0.04 0.95 0.72 2ar3A1 SER 52 H 0.12 0.60 0.22 -0.55 8.46 8.86 2ar3A1 SER 52 HA -0.15 0.07 0.48 -0.75 4.49 4.14 2ar3A1 SER 52 HB2 -0.27 -0.03 0.06 -0.04 3.95 3.67 2ar3A1 SER 52 HB3 -0.11 0.25 -0.07 -0.04 3.93 3.96 2ar3A1 PHE 53 H -0.60 0.41 0.12 -0.55 8.34 7.72 2ar3A1 PHE 53 HA -0.15 0.06 0.49 -0.75 4.62 4.26 2ar3A1 PHE 53 HB2 -0.02 -0.01 -0.10 -0.04 3.15 2.99 2ar3A1 PHE 53 HB3 -0.12 0.09 -0.23 -0.04 3.06 2.76 2ar3A1 PHE 53 HD2 0.00 0.02 -0.45 -0.04 7.28 6.81 2ar3A1 PHE 53 HE2 0.04 -0.00 -0.24 -0.04 7.38 7.14 2ar3A1 PHE 53 HZ 0.03 -0.08 -0.41 -0.04 7.32 6.82 2ar3A1 HIS 54 H 0.21 0.09 0.21 -0.55 8.41 8.39 2ar3A1 HIS 54 HA -0.12 0.06 0.56 -0.75 4.63 4.38 2ar3A1 HIS 54 HB2 0.36 0.09 0.17 -0.04 3.26 3.85 2ar3A1 HIS 54 HB3 0.07 0.04 0.03 -0.04 3.20 3.30 2ar3A1 HIS 54 HD2 -0.07 0.15 -0.32 -0.04 6.97 6.68 2ar3A1 HIS 54 HE1 -0.02 0.19 0.15 -0.04 7.75 8.03 2ar3A1 VAL 55 H 0.48 0.45 0.17 -0.55 8.24 8.79 2ar3A1 VAL 55 HA 0.23 0.20 0.94 -0.75 4.13 4.75 2ar3A1 VAL 55 HB 0.41 0.07 -0.25 -0.04 2.12 2.31 2ar3A1 VAL 55 HG13 0.44 -0.01 -0.08 -0.04 0.97 1.28 2ar3A1 VAL 55 HG23 0.27 0.01 -0.36 -0.04 0.95 0.82 2ar3A1 ALA 56 H 0.26 0.70 0.35 -0.55 8.40 9.16 2ar3A1 ALA 56 HA 0.01 0.21 1.01 -0.75 4.34 4.81 2ar3A1 ALA 56 HB3 0.19 -0.02 0.06 -0.04 1.41 1.59 2ar3A1 VAL 57 H 0.03 0.68 0.42 -0.55 8.24 8.82 2ar3A1 VAL 57 HA 0.08 0.23 1.21 -0.75 4.13 4.89 2ar3A1 VAL 57 HB 0.06 -0.06 0.09 -0.04 2.12 2.17 2ar3A1 VAL 57 HG13 0.07 0.03 -0.18 -0.04 0.97 0.84 2ar3A1 VAL 57 HG23 0.13 0.01 -0.30 -0.04 0.95 0.74 2ar3A1 ASP 58 H 0.07 0.63 0.33 -0.55 8.40 8.87 2ar3A1 ASP 58 HA 0.09 0.22 1.01 -0.75 4.63 5.19 2ar3A1 ASP 58 HB2 0.32 -0.04 0.24 -0.04 2.71 3.18 2ar3A1 ASP 58 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.68 2ar3A1 ASP 59 H 0.26 0.08 0.16 -0.55 8.40 8.34 2ar3A1 ASP 59 HA 0.05 0.15 0.27 -0.75 4.63 4.35 2ar3A1 ASP 59 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 2ar3A1 ASP 59 HB3 0.02 0.19 0.26 -0.04 2.70 3.13 2ar3A1 LYS 60 H 0.10 -0.20 -0.23 -0.55 8.42 7.54 2ar3A1 LYS 60 HA 0.05 0.29 0.91 -0.75 4.32 4.81 2ar3A1 LYS 60 HB2 0.08 -0.17 0.09 -0.04 1.87 1.83 2ar3A1 LYS 60 HB3 0.05 0.08 -0.05 -0.04 1.79 1.83 2ar3A1 LYS 60 HG2 0.06 -0.12 -0.11 -0.04 1.46 1.24 2ar3A1 LYS 60 HG3 0.05 0.01 -0.02 -0.04 1.46 1.46 2ar3A1 LYS 60 HD2 0.03 0.04 -0.00 -0.04 1.69 1.72 2ar3A1 LYS 60 HD3 0.03 0.13 -0.07 -0.04 1.68 1.73 2ar3A1 LYS 60 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2ar3A1 LYS 60 HE3 0.02 0.05 -0.02 -0.04 2.99 2.99 2ar3A1 GLN 61 H 0.07 -0.14 0.08 -0.55 8.47 7.94 2ar3A1 GLN 61 HA 0.06 0.35 0.72 -0.75 4.36 4.72 2ar3A1 GLN 61 HB2 0.06 0.03 0.09 -0.04 2.15 2.29 2ar3A1 GLN 61 HB3 0.05 0.15 -0.05 -0.04 2.02 2.13 2ar3A1 GLN 61 HG2 0.06 -0.17 -0.11 -0.04 2.40 2.14 2ar3A1 GLN 61 HG3 0.06 -0.11 -0.13 -0.04 2.39 2.18 2ar3A1 GLN 61 HE21 0.04 0.08 -0.06 -0.04 6.97 7.00 2ar3A1 GLN 61 HE22 0.05 -0.20 -0.06 -0.04 7.69 7.44 2ar3A1 ALA 62 H 0.07 0.35 0.21 -0.55 8.40 8.49 2ar3A1 ALA 62 HA 0.10 0.21 1.03 -0.75 4.34 4.93 2ar3A1 ALA 62 HB3 0.12 0.07 0.01 -0.04 1.41 1.57 2ar3A1 ILE 63 H 0.12 0.56 0.28 -0.55 8.25 8.66 2ar3A1 ILE 63 HA 0.07 0.32 0.99 -0.75 4.18 4.82 2ar3A1 ILE 63 HB 0.09 -0.07 -0.05 -0.04 1.89 1.81 2ar3A1 ILE 63 HG12 0.05 0.11 -0.24 -0.04 1.49 1.37 2ar3A1 ILE 63 HG13 0.07 -0.18 -0.52 -0.04 1.21 0.54 2ar3A1 ILE 63 HG23 0.03 0.03 -0.28 -0.04 0.93 0.67 2ar3A1 ILE 63 HD13 0.05 -0.04 -0.27 -0.04 0.88 0.59 2ar3A1 GLN 64 H 0.02 0.75 0.28 -0.55 8.47 8.98 2ar3A1 GLN 64 HA -0.04 0.19 1.05 -0.75 4.36 4.80 2ar3A1 GLN 64 HB2 -0.16 -0.03 0.02 -0.04 2.15 1.94 2ar3A1 GLN 64 HB3 -0.16 -0.02 0.12 -0.04 2.02 1.92 2ar3A1 GLN 64 HG2 -0.45 -0.11 -0.34 -0.04 2.40 1.46 2ar3A1 GLN 64 HG3 -0.98 0.17 0.08 -0.04 2.39 1.63 2ar3A1 GLN 64 HE21 -1.25 -0.21 0.05 -0.04 6.97 5.51 2ar3A1 GLN 64 HE22 -1.11 0.78 0.08 -0.04 7.69 7.40 2ar3A1 GLY 65 H -0.16 0.55 0.29 -0.55 8.43 8.57 2ar3A1 GLY 65 HA2 -0.14 0.25 0.71 -0.51 4.01 4.32 2ar3A1 GLY 65 HA3 -0.23 0.01 0.28 -0.51 4.01 3.56 2ar3A1 ILE 66 H -0.29 0.29 0.23 -0.55 8.25 7.94 2ar3A1 ILE 66 HA -0.21 0.18 0.91 -0.75 4.18 4.30 2ar3A1 ILE 66 HB -0.40 -0.14 -0.09 -0.04 1.89 1.22 2ar3A1 ILE 66 HG12 -0.34 -0.13 -0.47 -0.04 1.49 0.50 2ar3A1 ILE 66 HG13 -0.40 -0.08 -0.23 -0.04 1.21 0.46 2ar3A1 ILE 66 HG23 -0.28 0.10 -0.18 -0.04 0.93 0.53 2ar3A1 ILE 66 HD13 -0.21 0.05 -0.09 -0.04 0.88 0.59 2ar3A1 PRO 67 HA -0.30 -0.04 0.41 -0.51 4.44 4.00 2ar3A1 PRO 67 HB2 -0.15 0.07 -0.04 -0.04 2.28 2.12 2ar3A1 PRO 67 HB3 -0.08 -0.01 0.03 -0.04 2.02 1.92 2ar3A1 PRO 67 HG2 -0.15 0.07 0.01 -0.04 2.03 1.92 2ar3A1 PRO 67 HG3 -0.08 -0.00 0.01 -0.04 2.03 1.93 2ar3A1 PRO 67 HD2 -0.27 0.19 0.12 -0.04 3.68 3.68 2ar3A1 PRO 67 HD3 -0.14 0.14 0.14 -0.04 3.65 3.74 2ar3A1 TRP 68 H -0.33 0.07 0.17 -0.55 7.97 7.34 2ar3A1 TRP 68 HA -0.08 0.08 0.34 -0.75 4.62 4.20 2ar3A1 TRP 68 HB2 0.11 -0.02 0.06 -0.04 3.23 3.34 2ar3A1 TRP 68 HB3 -0.11 0.04 0.04 -0.04 3.23 3.16 2ar3A1 TRP 68 HD1 0.13 -0.00 0.04 -0.04 7.22 7.35 2ar3A1 TRP 68 HE1 0.07 -0.01 -0.01 -0.04 10.20 10.22 2ar3A1 TRP 68 HE3 -0.12 0.02 0.01 -0.04 7.59 7.45 2ar3A1 TRP 68 HZ2 0.07 -0.01 -0.06 -0.04 7.44 7.40 2ar3A1 TRP 68 HZ3 0.12 -0.08 -0.15 -0.04 7.13 6.97 2ar3A1 TRP 68 HH2 0.11 -0.07 -0.14 -0.04 7.19 7.04 2ar3A1 GLU 69 H 0.11 -0.05 -0.36 -0.55 8.60 7.75 2ar3A1 GLU 69 HA -0.06 0.31 0.77 -0.75 4.29 4.56 2ar3A1 GLU 69 HB2 0.05 -0.10 0.12 -0.04 2.09 2.12 2ar3A1 GLU 69 HB3 0.01 0.05 0.27 -0.04 1.99 2.28 2ar3A1 GLU 69 HG2 -0.04 0.15 -0.01 -0.04 2.34 2.40 2ar3A1 GLU 69 HG3 0.21 -0.15 -0.09 -0.04 2.34 2.26 2ar3A1 ARG 70 H 0.01 0.61 -0.46 -0.55 8.46 8.07 2ar3A1 ARG 70 HA -0.10 0.13 0.74 -0.75 4.34 4.36 2ar3A1 ARG 70 HB2 -0.22 -0.01 -0.02 -0.04 1.90 1.62 2ar3A1 ARG 70 HB3 -0.28 0.14 0.04 -0.04 1.80 1.66 2ar3A1 ARG 70 HG2 -0.16 0.04 0.00 -0.04 1.67 1.51 2ar3A1 ARG 70 HG3 -0.16 -0.19 -0.40 -0.04 1.67 0.87 2ar3A1 ARG 70 HD2 -0.39 -0.12 -0.07 -0.04 3.22 2.60 2ar3A1 ARG 70 HD3 -0.78 -0.05 -0.05 -0.04 3.22 2.31 2ar3A1 ASN 71 H -0.13 0.50 0.03 -0.55 8.53 8.38 2ar3A1 ASN 71 HA -0.06 0.07 0.36 -0.75 4.76 4.37 2ar3A1 ASN 71 HB2 -0.31 0.45 0.29 -0.04 2.88 3.27 2ar3A1 ASN 71 HB3 -0.16 0.00 0.04 -0.04 2.79 2.63 2ar3A1 ASN 71 HD21 -2.53 -0.09 -0.29 -0.04 7.03 4.07 2ar3A1 ASN 71 HD22 -1.16 0.25 -0.14 -0.04 7.74 6.65 2ar3A1 ALA 72 H -0.27 0.38 0.28 -0.55 8.40 8.25 2ar3A1 ALA 72 HA -0.49 0.37 0.65 -0.75 4.34 4.12 2ar3A1 ALA 72 HB3 -0.50 -0.01 -0.21 -0.04 1.41 0.65 2ar3A1 TRP 73 H -0.06 0.27 -0.01 -0.55 7.97 7.63 2ar3A1 TRP 73 HA -0.03 0.05 0.86 -0.75 4.62 4.75 2ar3A1 TRP 73 HB2 -0.04 -0.01 0.14 -0.04 3.23 3.28 2ar3A1 TRP 73 HB3 -0.01 -0.06 0.18 -0.04 3.23 3.30 2ar3A1 TRP 73 HD1 -0.05 0.11 -0.10 -0.04 7.22 7.14 2ar3A1 TRP 73 HE1 -0.04 0.11 -0.16 -0.04 10.20 10.07 2ar3A1 TRP 73 HE3 -0.01 -0.15 0.02 -0.04 7.59 7.41 2ar3A1 TRP 73 HZ2 0.10 0.01 -0.10 -0.04 7.44 7.42 2ar3A1 TRP 73 HZ3 0.01 0.14 -0.18 -0.04 7.13 7.06 2ar3A1 TRP 73 HH2 0.21 -0.04 -0.14 -0.04 7.19 7.19 2ar3A1 ALA 74 H 0.10 0.12 0.08 -0.55 8.40 8.15 2ar3A1 ALA 74 HA 0.04 0.18 0.89 -0.75 4.34 4.70 2ar3A1 ALA 74 HB3 -0.11 0.14 0.01 -0.04 1.41 1.41 2ar3A1 CYS 75 H 0.06 0.06 0.12 -0.55 8.50 8.19 2ar3A1 CYS 75 HA -0.44 0.23 0.78 -0.75 4.58 4.40 2ar3A1 CYS 75 HB2 -0.07 -0.07 -0.08 -0.04 2.97 2.71 2ar3A1 CYS 75 HB3 0.03 0.02 0.04 -0.04 2.97 3.02 2ar3A1 GLY 76 H 0.12 0.10 -0.13 -0.55 8.43 7.97 2ar3A1 GLY 76 HA2 0.10 0.05 0.28 -0.51 4.01 3.93 2ar3A1 GLY 76 HA3 0.19 0.10 0.27 -0.51 4.01 4.06 2ar3A1 ASP 77 H 0.10 -0.02 -0.55 -0.55 8.40 7.38 2ar3A1 ASP 77 HA 0.08 0.28 0.78 -0.75 4.63 5.02 2ar3A1 ASP 77 HB2 0.07 0.08 0.13 -0.04 2.71 2.96 2ar3A1 ASP 77 HB3 0.14 0.15 -0.16 -0.04 2.70 2.79 2ar3A1 GLY 78 H 0.06 0.06 -0.49 -0.55 8.43 7.51 2ar3A1 GLY 78 HA2 -0.02 0.07 0.26 -0.51 4.01 3.80 2ar3A1 GLY 78 HA3 0.01 0.04 0.32 -0.51 4.01 3.88 2ar3A1 ASN 79 H 0.05 0.12 0.13 -0.55 8.53 8.28 2ar3A1 ASN 79 HA 0.18 0.19 0.69 -0.75 4.76 5.06 2ar3A1 ASN 79 HB2 0.03 -0.03 0.15 -0.04 2.88 2.99 2ar3A1 ASN 79 HB3 -0.00 0.03 0.21 -0.04 2.79 2.99 2ar3A1 ASN 79 HD21 0.15 0.03 -0.03 -0.04 7.03 7.13 2ar3A1 ASN 79 HD22 0.05 -0.03 0.01 -0.04 7.74 7.73 2ar3A1 GLY 80 H 0.01 0.26 -0.54 -0.55 8.43 7.61 2ar3A1 GLY 80 HA2 -0.04 0.21 0.75 -0.51 4.01 4.41 2ar3A1 GLY 80 HA3 -0.05 0.05 0.32 -0.51 4.01 3.82 2ar3A1 PRO 81 HA -0.21 0.11 0.30 -0.51 4.44 4.13 2ar3A1 PRO 81 HB2 -0.49 0.07 -0.06 -0.04 2.28 1.76 2ar3A1 PRO 81 HB3 -0.07 0.08 0.08 -0.04 2.02 2.06 2ar3A1 PRO 81 HG2 -0.47 -0.02 0.05 -0.04 2.03 1.54 2ar3A1 PRO 81 HG3 0.07 0.10 0.06 -0.04 2.03 2.21 2ar3A1 PRO 81 HD2 -0.06 0.11 0.23 -0.04 3.68 3.91 2ar3A1 PRO 81 HD3 -0.05 0.18 0.19 -0.04 3.65 3.93 2ar3A1 GLY 82 H -0.88 0.12 -0.35 -0.55 8.43 6.78 2ar3A1 GLY 82 HA2 -2.05 0.11 0.34 -0.51 4.01 1.90 2ar3A1 GLY 82 HA3 -1.35 0.00 0.23 -0.51 4.01 2.38 2ar3A1 ASN 83 H -0.24 0.11 -0.13 -0.55 8.53 7.73 2ar3A1 ASN 83 HA -0.11 0.10 0.63 -0.75 4.76 4.62 2ar3A1 ASN 83 HB2 0.13 0.25 0.11 -0.04 2.88 3.32 2ar3A1 ASN 83 HB3 0.06 0.10 0.10 -0.04 2.79 3.01 2ar3A1 ASN 83 HD21 0.23 -0.29 0.05 -0.04 7.03 6.97 2ar3A1 ASN 83 HD22 0.32 0.54 0.02 -0.04 7.74 8.58 2ar3A1 ARG 84 H -0.22 0.18 -0.42 -0.55 8.46 7.45 2ar3A1 ARG 84 HA -0.17 0.23 0.99 -0.75 4.34 4.64 2ar3A1 ARG 84 HB2 -0.13 0.01 -0.20 -0.04 1.90 1.54 2ar3A1 ARG 84 HB3 -0.14 -0.01 -0.01 -0.04 1.80 1.61 2ar3A1 ARG 84 HG2 -0.06 -0.05 -0.28 -0.04 1.67 1.24 2ar3A1 ARG 84 HG3 -0.13 0.01 -0.17 -0.04 1.67 1.34 2ar3A1 ARG 84 HD2 -0.23 0.13 -0.14 -0.04 3.22 2.94 2ar3A1 ARG 84 HD3 -0.12 -0.05 -0.14 -0.04 3.22 2.86 2ar3A1 GLU 85 H -0.17 0.40 -0.02 -0.55 8.60 8.26 2ar3A1 GLU 85 HA -0.03 0.23 0.82 -0.75 4.29 4.56 2ar3A1 GLU 85 HB2 0.15 0.05 0.07 -0.04 2.09 2.31 2ar3A1 GLU 85 HB3 0.15 -0.05 0.21 -0.04 1.99 2.25 2ar3A1 GLU 85 HG2 -0.01 0.13 -0.05 -0.04 2.34 2.37 2ar3A1 GLU 85 HG3 -0.03 -0.13 -0.43 -0.04 2.34 1.71 2ar3A1 SER 86 H -0.07 0.24 0.05 -0.55 8.46 8.13 2ar3A1 SER 86 HA 0.12 0.32 1.21 -0.75 4.49 5.39 2ar3A1 SER 86 HB2 0.28 -0.09 -0.40 -0.04 3.95 3.70 2ar3A1 SER 86 HB3 0.08 -0.04 -0.15 -0.04 3.93 3.78 2ar3A1 ILE 87 H 0.06 0.58 0.38 -0.55 8.25 8.72 2ar3A1 ILE 87 HA -0.48 0.17 0.76 -0.75 4.18 3.88 2ar3A1 ILE 87 HB -0.01 -0.03 0.18 -0.04 1.89 1.98 2ar3A1 ILE 87 HG12 -0.38 0.18 0.01 -0.04 1.49 1.26 2ar3A1 ILE 87 HG13 -0.19 0.00 -0.04 -0.04 1.21 0.94 2ar3A1 ILE 87 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.86 2ar3A1 ILE 87 HD13 -0.26 -0.01 -0.02 -0.04 0.88 0.55 2ar3A1 SER 88 H 1.03 0.12 0.19 -0.55 8.46 9.24 2ar3A1 SER 88 HA 0.37 0.34 1.04 -0.75 4.49 5.49 2ar3A1 SER 88 HB2 0.33 -0.15 0.18 -0.04 3.95 4.27 2ar3A1 SER 88 HB3 0.26 -0.01 -0.09 -0.04 3.93 4.06 2ar3A1 VAL 89 H 0.34 0.74 0.38 -0.55 8.24 9.14 2ar3A1 VAL 89 HA 0.27 0.22 0.93 -0.75 4.13 4.80 2ar3A1 VAL 89 HB 0.21 -0.02 0.12 -0.04 2.12 2.40 2ar3A1 VAL 89 HG13 0.17 -0.01 -0.19 -0.04 0.97 0.90 2ar3A1 VAL 89 HG23 0.22 0.02 -0.21 -0.04 0.95 0.94 2ar3A1 ALA 90 H 0.06 0.82 0.34 -0.55 8.40 9.07 2ar3A1 ALA 90 HA 0.05 0.09 0.93 -0.75 4.34 4.66 2ar3A1 ALA 90 HB3 -0.48 -0.01 -0.09 -0.04 1.41 0.79 2ar3A1 ILE 91 H 0.06 0.45 0.16 -0.55 8.25 8.36 2ar3A1 ILE 91 HA 0.02 0.28 0.93 -0.75 4.18 4.65 2ar3A1 ILE 91 HB 0.13 -0.11 0.28 -0.04 1.89 2.14 2ar3A1 ILE 91 HG12 0.03 0.08 -0.09 -0.04 1.49 1.48 2ar3A1 ILE 91 HG13 0.05 0.01 -0.03 -0.04 1.21 1.21 2ar3A1 ILE 91 HG23 -0.17 0.05 -0.14 -0.04 0.93 0.62 2ar3A1 ILE 91 HD13 -0.05 -0.01 0.00 -0.04 0.88 0.78 2ar3A1 CYS 92 H -0.01 0.70 0.34 -0.55 8.50 8.98 2ar3A1 CYS 92 HA -0.04 -0.03 0.59 -0.75 4.58 4.35 2ar3A1 CYS 92 HB2 -0.21 -0.06 0.08 -0.04 2.97 2.74 2ar3A1 CYS 92 HB3 -0.49 0.12 0.18 -0.04 2.97 2.73 2ar3A1 TYR 93 H -0.23 0.19 0.25 -0.55 8.29 7.95 2ar3A1 TYR 93 HA 0.04 0.04 0.58 -0.75 4.56 4.46 2ar3A1 TYR 93 HB2 0.09 0.19 -0.22 -0.04 3.06 3.08 2ar3A1 TYR 93 HB3 0.05 0.03 0.16 -0.04 2.98 3.18 2ar3A1 TYR 93 HD2 0.02 0.03 -0.12 -0.04 7.15 7.04 2ar3A1 TYR 93 HE2 0.02 0.01 -0.11 -0.04 6.85 6.73 2ar3A1 SER 94 H 0.17 0.07 -0.31 -0.55 8.46 7.84 2ar3A1 SER 94 HA -0.40 0.14 0.47 -0.75 4.49 3.95 2ar3A1 SER 94 HB2 -0.41 -0.03 0.11 -0.04 3.95 3.58 2ar3A1 SER 94 HB3 0.12 0.21 0.12 -0.04 3.93 4.34 2ar3A1 LYS 95 H 0.06 0.11 -0.27 -0.55 8.42 7.77 2ar3A1 LYS 95 HA -0.12 0.10 0.23 -0.75 4.32 3.77 2ar3A1 LYS 95 HB2 -0.23 0.01 -0.76 -0.04 1.87 0.85 2ar3A1 LYS 95 HB3 -0.06 -0.11 -0.45 -0.04 1.79 1.13 2ar3A1 LYS 95 HG2 -0.20 -0.02 -0.16 -0.04 1.46 1.04 2ar3A1 LYS 95 HG3 -0.14 0.06 -0.42 -0.04 1.46 0.91 2ar3A1 LYS 95 HD2 -0.50 0.00 0.02 -0.04 1.69 1.17 2ar3A1 LYS 95 HD3 -0.98 0.13 -0.08 -0.04 1.68 0.72 2ar3A1 LYS 95 HE2 -0.25 0.01 -0.04 -0.04 2.99 2.67 2ar3A1 LYS 95 HE3 -0.17 -0.00 -0.08 -0.04 2.99 2.69 2ar3A1 SER 96 H 0.02 0.04 -0.34 -0.55 8.46 7.63 2ar3A1 SER 96 HA -0.02 0.25 0.84 -0.75 4.49 4.80 2ar3A1 SER 96 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 2ar3A1 SER 96 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 2ar3A1 GLY 97 H -0.03 0.12 -0.10 -0.55 8.43 7.88 2ar3A1 GLY 97 HA2 -0.24 -0.01 0.35 -0.51 4.01 3.60 2ar3A1 GLY 97 HA3 -0.17 0.08 0.51 -0.51 4.01 3.92 2ar3A1 GLY 98 H -0.21 0.15 0.18 -0.55 8.43 8.00 2ar3A1 GLY 98 HA2 0.04 0.11 0.37 -0.51 4.01 4.02 2ar3A1 GLY 98 HA3 -0.04 0.15 0.63 -0.51 4.01 4.24 2ar3A1 ASP 99 H 0.05 0.22 0.17 -0.55 8.40 8.30 2ar3A1 ASP 99 HA 0.24 0.10 0.41 -0.75 4.63 4.63 2ar3A1 ASP 99 HB2 0.02 -0.02 0.15 -0.04 2.71 2.82 2ar3A1 ASP 99 HB3 0.05 0.07 -0.00 -0.04 2.70 2.77 2ar3A1 ARG 100 H -0.07 0.15 -0.08 -0.55 8.46 7.90 2ar3A1 ARG 100 HA -0.09 0.07 0.36 -0.75 4.34 3.92 2ar3A1 ARG 100 HB2 -0.30 0.11 0.03 -0.04 1.90 1.70 2ar3A1 ARG 100 HB3 -0.67 -0.07 0.00 -0.04 1.80 1.02 2ar3A1 ARG 100 HG2 -0.22 0.02 0.05 -0.04 1.67 1.49 2ar3A1 ARG 100 HG3 -0.19 -0.00 0.08 -0.04 1.67 1.52 2ar3A1 ARG 100 HD2 -0.79 -0.06 0.00 -0.04 3.22 2.34 2ar3A1 ARG 100 HD3 -0.28 0.05 0.02 -0.04 3.22 2.97 2ar3A1 TYR 101 H -0.02 0.26 -0.56 -0.55 8.29 7.42 2ar3A1 TYR 101 HA 0.06 0.12 0.43 -0.75 4.56 4.41 2ar3A1 TYR 101 HB2 -0.04 0.19 -0.15 -0.04 3.06 3.01 2ar3A1 TYR 101 HB3 -0.36 0.02 -0.13 -0.04 2.98 2.47 2ar3A1 TYR 101 HD2 -0.32 0.12 -0.25 -0.04 7.15 6.65 2ar3A1 TYR 101 HE2 0.05 0.01 -0.07 -0.04 6.85 6.80 2ar3A1 TYR 102 H -0.18 0.48 -0.07 -0.55 8.29 7.97 2ar3A1 TYR 102 HA -0.08 0.02 0.40 -0.75 4.56 4.16 2ar3A1 TYR 102 HB2 0.04 0.04 0.13 -0.04 3.06 3.22 2ar3A1 TYR 102 HB3 0.04 0.02 0.02 -0.04 2.98 3.02 2ar3A1 TYR 102 HD2 0.15 -0.05 -0.15 -0.04 7.15 7.06 2ar3A1 TYR 102 HE2 0.13 -0.02 -0.05 -0.04 6.85 6.87 2ar3A1 LYS 103 H 0.05 0.70 -0.15 -0.55 8.42 8.47 2ar3A1 LYS 103 HA 0.04 0.06 0.43 -0.75 4.32 4.09 2ar3A1 LYS 103 HB2 0.02 -0.00 0.13 -0.04 1.87 1.97 2ar3A1 LYS 103 HB3 0.02 0.09 0.08 -0.04 1.79 1.94 2ar3A1 LYS 103 HG2 0.04 0.00 0.02 -0.04 1.46 1.48 2ar3A1 LYS 103 HG3 0.06 0.13 0.05 -0.04 1.46 1.66 2ar3A1 LYS 103 HD2 0.02 0.08 -0.00 -0.04 1.69 1.74 2ar3A1 LYS 103 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2ar3A1 LYS 103 HE2 -0.00 -0.19 -0.58 -0.04 2.99 2.18 2ar3A1 LYS 103 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2ar3A1 ALA 104 H -0.06 0.33 -0.36 -0.55 8.40 7.77 2ar3A1 ALA 104 HA 0.01 0.29 0.04 -0.75 4.34 3.93 2ar3A1 ALA 104 HB3 -0.05 0.03 0.00 -0.04 1.41 1.35 2ar3A1 GLU 105 H -0.28 0.53 -0.22 -0.55 8.60 8.08 2ar3A1 GLU 105 HA -0.06 0.00 0.41 -0.75 4.29 3.90 2ar3A1 GLU 105 HB2 -0.51 -0.00 0.07 -0.04 2.09 1.61 2ar3A1 GLU 105 HB3 -0.00 0.13 0.11 -0.04 1.99 2.18 2ar3A1 GLU 105 HG2 0.29 0.03 -0.15 -0.04 2.34 2.48 2ar3A1 GLU 105 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.26 2ar3A1 ASN 106 H 0.02 0.53 -0.18 -0.55 8.53 8.35 2ar3A1 ASN 106 HA 0.03 0.02 0.42 -0.75 4.76 4.47 2ar3A1 ASN 106 HB2 0.02 0.12 0.16 -0.04 2.88 3.14 2ar3A1 ASN 106 HB3 0.00 -0.02 0.01 -0.04 2.79 2.75 2ar3A1 ASN 106 HD21 0.03 -0.07 -0.04 -0.04 7.03 6.91 2ar3A1 ASN 106 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 2ar3A1 ASN 107 H 0.02 0.51 -0.25 -0.55 8.53 8.27 2ar3A1 ASN 107 HA 0.02 0.05 0.43 -0.75 4.76 4.51 2ar3A1 ASN 107 HB2 0.04 0.12 0.08 -0.04 2.88 3.07 2ar3A1 ASN 107 HB3 0.05 -0.07 -0.10 -0.04 2.79 2.62 2ar3A1 ASN 107 HD21 0.03 0.08 -0.18 -0.04 7.03 6.93 2ar3A1 ASN 107 HD22 0.04 0.25 -0.13 -0.04 7.74 7.86 2ar3A1 ALA 108 H 0.07 0.40 -0.42 -0.55 8.40 7.91 2ar3A1 ALA 108 HA 0.11 -0.03 0.34 -0.75 4.34 4.01 2ar3A1 ALA 108 HB3 0.18 0.05 0.07 -0.04 1.41 1.67 2ar3A1 VAL 109 H 0.06 0.33 -0.41 -0.55 8.24 7.68 2ar3A1 VAL 109 HA -0.33 -0.01 0.31 -0.75 4.13 3.35 2ar3A1 VAL 109 HB -0.11 0.21 0.14 -0.04 2.12 2.33 2ar3A1 VAL 109 HG13 -0.26 -0.02 -0.29 -0.04 0.97 0.36 2ar3A1 VAL 109 HG23 -0.34 0.01 0.06 -0.04 0.95 0.63 2ar3A1 ASP 110 H -0.02 0.32 -0.21 -0.55 8.40 7.93 2ar3A1 ASP 110 HA -0.05 0.03 0.32 -0.75 4.63 4.18 2ar3A1 ASP 110 HB2 -0.02 -0.06 0.09 -0.04 2.71 2.69 2ar3A1 ASP 110 HB3 0.00 0.15 0.14 -0.04 2.70 2.96 2ar3A1 VAL 111 H 0.04 0.42 -0.18 -0.55 8.24 7.97 2ar3A1 VAL 111 HA 0.02 0.08 0.40 -0.75 4.13 3.88 2ar3A1 VAL 111 HB 0.10 0.04 0.07 -0.04 2.12 2.28 2ar3A1 VAL 111 HG13 0.13 -0.02 -0.19 -0.04 0.97 0.84 2ar3A1 VAL 111 HG23 0.09 0.05 -0.08 -0.04 0.95 0.97 2ar3A1 VAL 112 H 0.05 0.75 -0.14 -0.55 8.24 8.36 2ar3A1 VAL 112 HA 0.03 -0.03 0.38 -0.75 4.13 3.74 2ar3A1 VAL 112 HB -0.00 0.18 0.14 -0.04 2.12 2.39 2ar3A1 VAL 112 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 2ar3A1 VAL 112 HG23 0.25 0.01 -0.03 -0.04 0.95 1.14 2ar3A1 ARG 113 H -0.06 0.60 -0.11 -0.55 8.46 8.34 2ar3A1 ARG 113 HA -0.06 0.03 0.43 -0.75 4.34 3.98 2ar3A1 ARG 113 HB2 -0.07 0.06 0.12 -0.04 1.90 1.97 2ar3A1 ARG 113 HB3 -0.07 -0.04 0.00 -0.04 1.80 1.65 2ar3A1 ARG 113 HG2 -0.09 0.14 0.07 -0.04 1.67 1.75 2ar3A1 ARG 113 HG3 -0.13 -0.06 0.05 -0.04 1.67 1.49 2ar3A1 ARG 113 HD2 -0.12 0.17 -0.14 -0.04 3.22 3.08 2ar3A1 ARG 113 HD3 -0.10 -0.16 -0.19 -0.04 3.22 2.73 2ar3A1 GLN 114 H -0.06 0.49 -0.29 -0.55 8.47 8.06 2ar3A1 GLN 114 HA -0.08 0.01 0.46 -0.75 4.36 4.00 2ar3A1 GLN 114 HB2 -0.07 0.13 0.20 -0.04 2.15 2.38 2ar3A1 GLN 114 HB3 -0.10 -0.09 -0.01 -0.04 2.02 1.78 2ar3A1 GLN 114 HG2 -0.04 -0.09 0.03 -0.04 2.40 2.26 2ar3A1 GLN 114 HG3 -0.03 0.14 0.04 -0.04 2.39 2.50 2ar3A1 GLN 114 HE21 0.03 0.59 0.06 -0.04 6.97 7.61 2ar3A1 GLN 114 HE22 0.00 -0.06 -0.12 -0.04 7.69 7.47 2ar3A1 LEU 115 H -0.13 0.49 -0.17 -0.55 8.37 8.01 2ar3A1 LEU 115 HA -0.28 0.00 0.41 -0.75 4.35 3.73 2ar3A1 LEU 115 HB2 -0.11 0.13 0.11 -0.04 1.64 1.73 2ar3A1 LEU 115 HB3 -0.19 -0.03 -0.04 -0.04 1.64 1.34 2ar3A1 LEU 115 HG -0.33 0.19 0.03 -0.04 1.64 1.48 2ar3A1 LEU 115 HD13 -0.13 -0.04 -0.13 -0.04 0.93 0.60 2ar3A1 LEU 115 HD23 -1.46 -0.02 -0.05 -0.04 0.89 -0.68 2ar3A1 MET 116 H -0.06 0.55 -0.17 -0.55 8.47 8.24 2ar3A1 MET 116 HA -0.02 -0.02 0.37 -0.75 4.52 4.09 2ar3A1 MET 116 HB2 -0.05 0.08 0.17 -0.04 2.15 2.31 2ar3A1 MET 116 HB3 -0.03 0.02 -0.02 -0.04 2.03 1.95 2ar3A1 MET 116 HG2 -0.00 0.09 -0.07 -0.04 2.63 2.61 2ar3A1 MET 116 HG3 -0.01 0.07 -0.01 -0.04 2.56 2.57 2ar3A1 MET 116 HE3 -0.03 -0.01 -0.17 -0.04 2.10 1.85 2ar3A1 SER 117 H -0.07 0.56 -0.13 -0.55 8.46 8.27 2ar3A1 SER 117 HA -0.06 -0.01 0.42 -0.75 4.49 4.08 2ar3A1 SER 117 HB2 -0.06 0.01 0.12 -0.04 3.95 3.98 2ar3A1 SER 117 HB3 -0.09 0.11 0.15 -0.04 3.93 4.07 2ar3A1 MET 118 H -0.16 0.49 -0.24 -0.55 8.47 8.01 2ar3A1 MET 118 HA -0.26 -0.02 0.40 -0.75 4.52 3.89 2ar3A1 MET 118 HB2 -0.28 0.04 0.13 -0.04 2.15 2.00 2ar3A1 MET 118 HB3 -0.36 0.07 0.13 -0.04 2.03 1.82 2ar3A1 MET 118 HG2 -1.36 0.03 -0.16 -0.04 2.63 1.09 2ar3A1 MET 118 HG3 -0.43 -0.06 0.06 -0.04 2.56 2.09 2ar3A1 MET 118 HE3 -0.17 -0.00 -0.04 -0.04 2.10 1.85 2ar3A1 TYR 119 H -0.05 0.46 -0.25 -0.55 8.29 7.91 2ar3A1 TYR 119 HA -0.06 0.16 0.91 -0.75 4.56 4.82 2ar3A1 TYR 119 HB2 -0.10 0.03 -0.04 -0.04 3.06 2.91 2ar3A1 TYR 119 HB3 -0.07 0.09 0.10 -0.04 2.98 3.06 2ar3A1 TYR 119 HD2 -0.14 0.06 -0.01 -0.04 7.15 7.02 2ar3A1 TYR 119 HE2 -0.20 -0.06 -0.04 -0.04 6.85 6.51 2ar3A1 ASN 120 H -0.04 0.26 -0.24 -0.55 8.53 7.96 2ar3A1 ASN 120 HA -0.03 0.04 0.30 -0.75 4.76 4.32 2ar3A1 ASN 120 HB2 -0.03 -0.01 -0.06 -0.04 2.88 2.74 2ar3A1 ASN 120 HB3 -0.01 0.08 0.04 -0.04 2.79 2.87 2ar3A1 ASN 120 HD21 -0.02 -0.08 0.01 -0.04 7.03 6.90 2ar3A1 ASN 120 HD22 -0.01 0.02 0.05 -0.04 7.74 7.75 2ar3A1 ILE 121 H -0.00 0.32 -0.02 -0.55 8.25 7.99 2ar3A1 ILE 121 HA -0.03 0.22 0.75 -0.75 4.18 4.37 2ar3A1 ILE 121 HB 0.01 -0.12 -0.05 -0.04 1.89 1.69 2ar3A1 ILE 121 HG12 -0.05 0.10 -0.37 -0.04 1.49 1.13 2ar3A1 ILE 121 HG13 0.03 0.11 -0.49 -0.04 1.21 0.81 2ar3A1 ILE 121 HG23 0.02 0.03 -0.27 -0.04 0.93 0.67 2ar3A1 ILE 121 HD13 -0.02 -0.05 -0.42 -0.04 0.88 0.35 2ar3A1 PRO 122 HA -0.01 0.07 0.42 -0.51 4.44 4.42 2ar3A1 PRO 122 HB2 0.01 -0.16 0.05 -0.04 2.28 2.14 2ar3A1 PRO 122 HB3 -0.01 0.08 0.10 -0.04 2.02 2.16 2ar3A1 PRO 122 HG2 0.01 -0.10 0.02 -0.04 2.03 1.91 2ar3A1 PRO 122 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2ar3A1 PRO 122 HD2 -0.05 0.22 0.28 -0.04 3.68 4.09 2ar3A1 PRO 122 HD3 -0.03 0.28 0.21 -0.04 3.65 4.07 2ar3A1 ILE 123 H -0.00 0.15 0.15 -0.55 8.25 8.01 2ar3A1 ILE 123 HA 0.01 0.15 0.33 -0.75 4.18 3.92 2ar3A1 ILE 123 HB -0.02 0.08 0.12 -0.04 1.89 2.03 2ar3A1 ILE 123 HG12 -0.05 0.02 0.00 -0.04 1.49 1.42 2ar3A1 ILE 123 HG13 -0.01 -0.04 -0.02 -0.04 1.21 1.10 2ar3A1 ILE 123 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2ar3A1 ILE 123 HD13 -0.07 0.02 -0.01 -0.04 0.88 0.78 2ar3A1 GLU 124 H 0.03 0.05 -0.25 -0.55 8.60 7.89 2ar3A1 GLU 124 HA 0.08 0.10 0.44 -0.75 4.29 4.15 2ar3A1 GLU 124 HB2 0.06 0.02 0.08 -0.04 2.09 2.22 2ar3A1 GLU 124 HB3 0.04 -0.03 0.07 -0.04 1.99 2.03 2ar3A1 GLU 124 HG2 0.05 0.10 -0.17 -0.04 2.34 2.28 2ar3A1 GLU 124 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 2ar3A1 ASN 125 H 0.08 0.47 -0.59 -0.55 8.53 7.94 2ar3A1 ASN 125 HA 0.28 0.13 0.77 -0.75 4.76 5.19 2ar3A1 ASN 125 HB2 0.04 0.15 0.08 -0.04 2.88 3.10 2ar3A1 ASN 125 HB3 0.08 0.03 0.35 -0.04 2.79 3.20 2ar3A1 ASN 125 HD21 -0.20 -0.13 0.04 -0.04 7.03 6.70 2ar3A1 ASN 125 HD22 -0.37 0.62 0.23 -0.04 7.74 8.18 2ar3A1 VAL 126 H 0.16 0.38 -0.33 -0.55 8.24 7.91 2ar3A1 VAL 126 HA 0.24 0.09 0.78 -0.75 4.13 4.49 2ar3A1 VAL 126 HB 0.16 0.08 0.19 -0.04 2.12 2.51 2ar3A1 VAL 126 HG13 0.27 -0.04 -0.11 -0.04 0.97 1.05 2ar3A1 VAL 126 HG23 0.08 -0.00 -0.04 -0.04 0.95 0.95 2ar3A1 ARG 127 H 0.28 0.88 0.42 -0.55 8.46 9.48 2ar3A1 ARG 127 HA 0.10 0.17 0.98 -0.75 4.34 4.84 2ar3A1 ARG 127 HB2 -0.05 -0.01 -0.04 -0.04 1.90 1.76 2ar3A1 ARG 127 HB3 -0.53 -0.10 0.11 -0.04 1.80 1.23 2ar3A1 ARG 127 HG2 0.19 0.09 -0.54 -0.04 1.67 1.36 2ar3A1 ARG 127 HG3 -0.33 -0.02 -0.14 -0.04 1.67 1.14 2ar3A1 ARG 127 HD2 -0.29 -0.10 -0.05 -0.04 3.22 2.75 2ar3A1 ARG 127 HD3 0.02 0.16 -0.24 -0.04 3.22 3.11 2ar3A1 THR 128 H -0.48 0.13 0.22 -0.55 8.28 7.60 2ar3A1 THR 128 HA -0.43 0.22 0.88 -0.75 4.39 4.31 2ar3A1 THR 128 HB -0.55 0.09 0.34 -0.04 4.32 4.17 2ar3A1 THR 128 HG23 -1.75 0.02 0.03 -0.04 1.22 -0.52 2ar3A1 HIS 129 H -0.16 0.34 0.20 -0.55 8.41 8.24 2ar3A1 HIS 129 HA 0.09 0.08 0.42 -0.75 4.63 4.47 2ar3A1 HIS 129 HB2 -0.22 0.04 0.00 -0.04 3.26 3.04 2ar3A1 HIS 129 HB3 -0.04 -0.00 0.09 -0.04 3.20 3.20 2ar3A1 HIS 129 HD2 0.32 -0.08 -0.02 -0.04 6.97 7.15 2ar3A1 HIS 129 HE1 0.14 0.09 -0.36 -0.04 7.75 7.57 2ar3A1 GLN 130 H -0.17 0.50 0.15 -0.55 8.47 8.40 2ar3A1 GLN 130 HA -0.13 0.01 0.36 -0.75 4.36 3.84 2ar3A1 GLN 130 HB2 -0.20 0.02 0.20 -0.04 2.15 2.13 2ar3A1 GLN 130 HB3 -0.26 -0.09 0.07 -0.04 2.02 1.69 2ar3A1 GLN 130 HG2 -0.12 -0.01 -0.26 -0.04 2.40 1.97 2ar3A1 GLN 130 HG3 -0.07 0.12 -0.15 -0.04 2.39 2.25 2ar3A1 GLN 130 HE21 0.10 -0.03 -0.06 -0.04 6.97 6.94 2ar3A1 GLN 130 HE22 0.06 0.11 -0.10 -0.04 7.69 7.72 2ar3A1 SER 131 H -0.32 0.09 -0.42 -0.55 8.46 7.26 2ar3A1 SER 131 HA -0.24 0.08 0.34 -0.75 4.49 3.91 2ar3A1 SER 131 HB2 -0.46 0.04 0.10 -0.04 3.95 3.59 2ar3A1 SER 131 HB3 -0.45 -0.13 0.11 -0.04 3.93 3.43 2ar3A1 TRP 132 H 0.00 0.38 -0.35 -0.55 7.97 7.46 2ar3A1 TRP 132 HA -0.03 0.17 0.83 -0.75 4.62 4.84 2ar3A1 TRP 132 HB2 0.09 0.12 0.16 -0.04 3.23 3.56 2ar3A1 TRP 132 HB3 0.02 -0.12 0.02 -0.04 3.23 3.11 2ar3A1 TRP 132 HD1 -0.03 -0.03 -0.03 -0.04 7.22 7.09 2ar3A1 TRP 132 HE1 -0.05 0.01 -0.18 -0.04 10.20 9.94 2ar3A1 TRP 132 HE3 -0.08 0.05 0.04 -0.04 7.59 7.55 2ar3A1 TRP 132 HZ2 -0.51 0.07 -0.17 -0.04 7.44 6.78 2ar3A1 TRP 132 HZ3 -0.21 0.02 -0.04 -0.04 7.13 6.85 2ar3A1 TRP 132 HH2 -1.14 0.06 -0.13 -0.04 7.19 5.94 2ar3A1 SER 133 H 0.22 0.16 0.13 -0.55 8.46 8.41 2ar3A1 SER 133 HA 0.13 0.24 0.95 -0.75 4.49 5.05 2ar3A1 SER 133 HB2 0.13 0.00 0.08 -0.04 3.95 4.13 2ar3A1 SER 133 HB3 0.22 0.05 -0.27 -0.04 3.93 3.89 2ar3A1 GLY 134 H 0.01 0.40 0.21 -0.55 8.43 8.51 2ar3A1 GLY 134 HA2 -0.03 0.07 0.37 -0.51 4.01 3.91 2ar3A1 GLY 134 HA3 -0.01 0.16 0.72 -0.51 4.01 4.36 2ar3A1 LYS 135 H -0.12 0.07 -0.29 -0.55 8.42 7.53 2ar3A1 LYS 135 HA -0.07 0.08 0.35 -0.75 4.32 3.93 2ar3A1 LYS 135 HB2 -0.22 0.10 -0.02 -0.04 1.87 1.68 2ar3A1 LYS 135 HB3 -0.79 -0.07 -0.11 -0.04 1.79 0.79 2ar3A1 LYS 135 HG2 -0.14 -0.06 -0.26 -0.04 1.46 0.96 2ar3A1 LYS 135 HG3 -0.08 0.03 -0.00 -0.04 1.46 1.36 2ar3A1 LYS 135 HD2 0.03 0.05 -0.08 -0.04 1.69 1.65 2ar3A1 LYS 135 HD3 -0.04 -0.02 -0.11 -0.04 1.68 1.47 2ar3A1 LYS 135 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.83 2ar3A1 LYS 135 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 2ar3A1 TYR 136 H 0.04 0.16 0.10 -0.55 8.29 8.04 2ar3A1 TYR 136 HA -0.11 0.15 0.52 -0.75 4.56 4.36 2ar3A1 TYR 136 HB2 -0.08 0.09 0.15 -0.04 3.06 3.17 2ar3A1 TYR 136 HB3 -0.09 -0.03 0.24 -0.04 2.98 3.06 2ar3A1 TYR 136 HD2 -0.05 0.02 0.04 -0.04 7.15 7.11 2ar3A1 TYR 136 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.82 2ar3A1 CYS 137 H -0.21 0.64 0.01 -0.55 8.50 8.39 2ar3A1 CYS 137 HA -0.11 -0.22 0.78 -0.75 4.58 4.27 2ar3A1 CYS 137 HB2 0.03 0.11 -0.09 -0.04 2.97 2.98 2ar3A1 CYS 137 HB3 -0.15 0.05 -0.06 -0.04 2.97 2.77 2ar3A1 PRO 138 HA -0.06 -0.03 0.47 -0.51 4.44 4.31 2ar3A1 PRO 138 HB2 -0.07 -0.12 -0.03 -0.04 2.28 2.02 2ar3A1 PRO 138 HB3 -0.02 0.11 -0.25 -0.04 2.02 1.82 2ar3A1 PRO 138 HG2 -0.11 -0.11 0.11 -0.04 2.03 1.88 2ar3A1 PRO 138 HG3 0.01 0.16 0.01 -0.04 2.03 2.17 2ar3A1 PRO 138 HD2 -0.40 0.10 0.38 -0.04 3.68 3.72 2ar3A1 PRO 138 HD3 -0.24 0.35 0.37 -0.04 3.65 4.09 2ar3A1 HIS 139 H -0.03 0.22 0.24 -0.55 8.41 8.30 2ar3A1 HIS 139 HA -0.73 0.12 0.23 -0.75 4.63 3.49 2ar3A1 HIS 139 HB2 0.06 0.07 0.10 -0.04 3.26 3.46 2ar3A1 HIS 139 HB3 -0.09 0.25 0.27 -0.04 3.20 3.58 2ar3A1 HIS 139 HD2 0.09 0.05 0.02 -0.04 6.97 7.09 2ar3A1 HIS 139 HE1 0.04 0.33 -0.10 -0.04 7.75 7.97 2ar3A1 ARG 140 H -1.07 0.03 -0.11 -0.55 8.46 6.74 2ar3A1 ARG 140 HA -0.06 0.18 0.49 -0.75 4.34 4.20 2ar3A1 ARG 140 HB2 -0.65 0.07 0.09 -0.04 1.90 1.36 2ar3A1 ARG 140 HB3 -0.62 -0.05 0.04 -0.04 1.80 1.14 2ar3A1 ARG 140 HG2 -0.19 -0.01 -0.11 -0.04 1.67 1.32 2ar3A1 ARG 140 HG3 -0.10 0.06 0.04 -0.04 1.67 1.63 2ar3A1 ARG 140 HD2 -1.14 -0.09 0.04 -0.04 3.22 1.99 2ar3A1 ARG 140 HD3 -0.40 -0.04 -0.00 -0.04 3.22 2.74 2ar3A1 MET 141 H -0.16 0.07 -0.19 -0.55 8.47 7.65 2ar3A1 MET 141 HA 0.08 0.08 0.37 -0.75 4.52 4.30 2ar3A1 MET 141 HB2 0.03 0.11 0.05 -0.04 2.15 2.30 2ar3A1 MET 141 HB3 0.19 -0.06 -0.07 -0.04 2.03 2.05 2ar3A1 MET 141 HG2 0.17 0.04 -0.06 -0.04 2.63 2.74 2ar3A1 MET 141 HG3 0.12 -0.10 -0.02 -0.04 2.56 2.52 2ar3A1 MET 141 HE3 -0.28 0.00 -0.12 -0.04 2.10 1.66 2ar3A1 LEU 142 H -0.18 0.55 -0.20 -0.55 8.37 7.99 2ar3A1 LEU 142 HA -0.04 0.01 0.47 -0.75 4.35 4.03 2ar3A1 LEU 142 HB2 -0.62 0.06 -0.00 -0.04 1.64 1.04 2ar3A1 LEU 142 HB3 -0.19 0.04 -0.05 -0.04 1.64 1.40 2ar3A1 LEU 142 HG -0.32 0.04 -0.14 -0.04 1.64 1.18 2ar3A1 LEU 142 HD13 -0.51 -0.00 -0.32 -0.04 0.93 0.05 2ar3A1 LEU 142 HD23 -0.25 -0.01 -0.05 -0.04 0.89 0.54 2ar3A1 ALA 143 H -0.02 0.53 -0.07 -0.55 8.40 8.29 2ar3A1 ALA 143 HA 0.18 0.05 0.38 -0.75 4.34 4.20 2ar3A1 ALA 143 HB3 0.17 -0.01 0.13 -0.04 1.41 1.66 2ar3A1 GLU 144 H 0.05 0.54 -0.12 -0.55 8.60 8.53 2ar3A1 GLU 144 HA 0.07 0.15 0.66 -0.75 4.29 4.42 2ar3A1 GLU 144 HB2 0.10 0.01 0.03 -0.04 2.09 2.19 2ar3A1 GLU 144 HB3 0.09 -0.02 0.10 -0.04 1.99 2.12 2ar3A1 GLU 144 HG2 0.08 0.02 -0.01 -0.04 2.34 2.39 2ar3A1 GLU 144 HG3 0.07 -0.03 -0.01 -0.04 2.34 2.33 2ar3A1 GLY 145 H 0.07 0.24 -0.74 -0.55 8.43 7.45 2ar3A1 GLY 145 HA2 0.09 -0.01 0.39 -0.51 4.01 3.96 2ar3A1 GLY 145 HA3 0.07 0.04 0.35 -0.51 4.01 3.96 2ar3A1 ARG 146 H 0.13 0.59 0.14 -0.55 8.46 8.77 2ar3A1 ARG 146 HA 0.10 0.24 0.88 -0.75 4.34 4.80 2ar3A1 ARG 146 HB2 0.16 -0.08 0.01 -0.04 1.90 1.96 2ar3A1 ARG 146 HB3 0.15 -0.03 0.08 -0.04 1.80 1.95 2ar3A1 ARG 146 HG2 0.10 0.06 -0.11 -0.04 1.67 1.68 2ar3A1 ARG 146 HG3 0.11 0.06 -0.41 -0.04 1.67 1.40 2ar3A1 ARG 146 HD2 0.25 0.03 -0.09 -0.04 3.22 3.37 2ar3A1 ARG 146 HD3 0.22 -0.07 -0.14 -0.04 3.22 3.18 2ar3A1 TRP 147 H 0.29 0.20 -0.05 -0.55 7.97 7.86 2ar3A1 TRP 147 HA 0.06 0.06 0.32 -0.75 4.62 4.31 2ar3A1 TRP 147 HB2 -0.03 -0.02 0.02 -0.04 3.23 3.16 2ar3A1 TRP 147 HB3 0.00 0.03 0.02 -0.04 3.23 3.24 2ar3A1 TRP 147 HD1 0.01 0.02 -0.16 -0.04 7.22 7.04 2ar3A1 TRP 147 HE1 0.01 0.13 -0.03 -0.04 10.20 10.26 2ar3A1 TRP 147 HE3 -0.17 -0.10 -0.05 -0.04 7.59 7.24 2ar3A1 TRP 147 HZ2 0.02 0.30 -0.29 -0.04 7.44 7.42 2ar3A1 TRP 147 HZ3 -0.32 -0.03 -0.05 -0.04 7.13 6.68 2ar3A1 TRP 147 HH2 -0.02 0.13 -0.23 -0.04 7.19 7.02 2ar3A1 GLY 148 H 0.18 0.15 -0.21 -0.55 8.43 8.00 2ar3A1 GLY 148 HA2 0.00 0.11 0.37 -0.51 4.01 3.99 2ar3A1 GLY 148 HA3 0.05 0.09 0.25 -0.51 4.01 3.90 2ar3A1 ALA 149 H 0.03 0.15 -0.20 -0.55 8.40 7.83 2ar3A1 ALA 149 HA -0.04 0.06 0.39 -0.75 4.34 4.00 2ar3A1 ALA 149 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2ar3A1 PHE 150 H 0.04 0.44 -0.27 -0.55 8.34 7.99 2ar3A1 PHE 150 HA -0.16 -0.00 0.36 -0.75 4.62 4.07 2ar3A1 PHE 150 HB2 -0.18 0.00 0.05 -0.04 3.15 2.98 2ar3A1 PHE 150 HB3 -0.69 0.16 0.14 -0.04 3.06 2.63 2ar3A1 PHE 150 HD2 -0.51 0.01 -0.12 -0.04 7.28 6.62 2ar3A1 PHE 150 HE2 -0.11 0.11 -0.09 -0.04 7.38 7.25 2ar3A1 PHE 150 HZ -0.03 0.04 -0.24 -0.04 7.32 7.04 2ar3A1 ILE 151 H -0.35 0.54 -0.10 -0.55 8.25 7.79 2ar3A1 ILE 151 HA -0.34 0.03 0.34 -0.75 4.18 3.46 2ar3A1 ILE 151 HB -0.19 0.13 0.13 -0.04 1.89 1.92 2ar3A1 ILE 151 HG12 -0.95 0.19 0.11 -0.04 1.49 0.80 2ar3A1 ILE 151 HG13 -0.25 -0.06 0.00 -0.04 1.21 0.86 2ar3A1 ILE 151 HG23 -0.09 -0.00 -0.10 -0.04 0.93 0.70 2ar3A1 ILE 151 HD13 -0.29 0.01 -0.00 -0.04 0.88 0.56 2ar3A1 GLN 152 H -0.16 0.34 -0.34 -0.55 8.47 7.77 2ar3A1 GLN 152 HA -0.10 0.05 0.48 -0.75 4.36 4.04 2ar3A1 GLN 152 HB2 -0.09 0.09 0.18 -0.04 2.15 2.30 2ar3A1 GLN 152 HB3 -0.07 -0.03 -0.00 -0.04 2.02 1.87 2ar3A1 GLN 152 HG2 -0.06 0.12 0.01 -0.04 2.40 2.43 2ar3A1 GLN 152 HG3 -0.04 -0.05 -0.01 -0.04 2.39 2.24 2ar3A1 GLN 152 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.89 2ar3A1 GLN 152 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.60 2ar3A1 LYS 153 H -0.20 0.59 0.01 -0.55 8.42 8.27 2ar3A1 LYS 153 HA -0.14 -0.04 0.41 -0.75 4.32 3.80 2ar3A1 LYS 153 HB2 -0.37 0.11 0.18 -0.04 1.87 1.75 2ar3A1 LYS 153 HB3 -0.19 -0.05 0.03 -0.04 1.79 1.54 2ar3A1 LYS 153 HG2 -0.10 -0.05 0.05 -0.04 1.46 1.33 2ar3A1 LYS 153 HG3 -0.13 0.30 0.11 -0.04 1.46 1.70 2ar3A1 LYS 153 HD2 -0.11 -0.02 -0.04 -0.04 1.69 1.48 2ar3A1 LYS 153 HD3 -0.08 -0.02 -0.00 -0.04 1.68 1.53 2ar3A1 LYS 153 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.88 2ar3A1 LYS 153 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.79 2ar3A1 VAL 154 H -0.43 0.58 -0.15 -0.55 8.24 7.70 2ar3A1 VAL 154 HA -0.25 0.01 0.24 -0.75 4.13 3.37 2ar3A1 VAL 154 HB -0.30 0.10 0.05 -0.04 2.12 1.92 2ar3A1 VAL 154 HG13 -0.14 -0.01 -0.12 -0.04 0.97 0.66 2ar3A1 VAL 154 HG23 -0.79 0.06 -0.00 -0.04 0.95 0.17 2ar3A1 LYS 155 H -0.17 0.28 -0.47 -0.55 8.42 7.51 2ar3A1 LYS 155 HA -0.09 -0.02 0.42 -0.75 4.32 3.88 2ar3A1 LYS 155 HB2 -0.10 0.20 0.24 -0.04 1.87 2.17 2ar3A1 LYS 155 HB3 -0.08 -0.01 0.07 -0.04 1.79 1.73 2ar3A1 LYS 155 HG2 -0.05 -0.02 0.06 -0.04 1.46 1.41 2ar3A1 LYS 155 HG3 -0.06 -0.06 0.07 -0.04 1.46 1.37 2ar3A1 LYS 155 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 2ar3A1 LYS 155 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.57 2ar3A1 LYS 155 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 2ar3A1 LYS 155 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.88 2ar3A1 SER 156 H -0.11 0.38 -0.20 -0.55 8.46 7.99 2ar3A1 SER 156 HA -0.06 0.14 0.96 -0.75 4.49 4.77 2ar3A1 SER 156 HB2 -0.05 -0.05 0.03 -0.04 3.95 3.83 2ar3A1 SER 156 HB3 -0.06 -0.06 -0.01 -0.04 3.93 3.76 2ar3A1 GLY 157 H -0.08 0.07 0.13 -0.55 8.43 7.99 2ar3A1 GLY 157 HA2 -0.09 0.03 0.17 -0.51 4.01 3.61 2ar3A1 GLY 157 HA3 -0.07 0.26 0.75 -0.51 4.01 4.44