============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 8 1.000 25.031 -4.923 13.857 -99.200 -91.000 TYR 12 0.840 14.677 -11.451 18.965 -99.200 -91.000 PHE 20 1.000 26.888 -4.702 20.059 -99.200 -91.000 HIS 28 0.900 25.206 3.803 28.608 -99.200 -91.000 TYR 33 0.840 31.781 3.629 9.247 -99.200 -91.000 HIS 37 0.900 26.514 -2.581 4.685 -99.200 -91.000 TRP 39 1.040 29.071 7.721 10.681 -99.200 -91.000 TRP6 39 1.020 29.711 7.315 12.920 -99.200 -91.000 TYR 46 0.840 14.305 -5.673 21.332 -99.200 -91.000 HIS 55 0.900 14.599 -3.897 16.195 -99.200 -91.000 TYR 74 0.840 34.756 -0.606 13.089 -99.200 -91.000 TYR 88 0.840 43.115 5.811 32.856 -99.200 -91.000 TYR 89 0.840 35.750 4.100 26.947 -99.200 -91.000 TYR 90 0.840 40.648 -3.591 28.337 -99.200 -91.000 PHE 91 1.000 39.548 4.277 22.613 -99.200 -91.000 TYR 99 0.840 58.333 6.769 28.395 -99.200 -91.000 TYR 143 0.840 54.043 -2.973 40.830 -99.200 -91.000 HIS 152 0.900 55.942 7.537 32.997 -99.200 -91.000 PHE 160 1.000 58.656 -4.254 33.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1pA1 ARG 2 HA -0.06 -0.05 0.23 -0.75 4.34 3.71 3a1pA1 ARG 2 HB2 -0.02 0.03 0.05 -0.04 1.90 1.92 3a1pA1 ARG 2 HB3 -0.04 -0.09 0.06 -0.04 1.80 1.69 3a1pA1 ARG 2 HG2 -0.16 0.06 -0.38 -0.04 1.67 1.14 3a1pA1 ARG 2 HG3 -0.07 0.01 -0.01 -0.04 1.67 1.56 3a1pA1 ARG 2 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 3a1pA1 ARG 2 HD3 -0.07 -0.06 -0.09 -0.04 3.22 2.96 3a1pA1 LEU 3 H -0.16 0.13 0.11 -0.55 8.37 7.90 3a1pA1 LEU 3 HA -0.09 0.25 0.88 -0.75 4.35 4.64 3a1pA1 LEU 3 HB2 -0.41 -0.01 0.05 -0.04 1.64 1.23 3a1pA1 LEU 3 HB3 -0.33 -0.03 -0.10 -0.04 1.64 1.15 3a1pA1 LEU 3 HG -0.26 0.01 -0.10 -0.04 1.64 1.25 3a1pA1 LEU 3 HD13 -1.07 -0.01 -0.11 -0.04 0.93 -0.29 3a1pA1 LEU 3 HD23 -0.04 0.01 -0.27 -0.04 0.89 0.54 3a1pA1 VAL 4 H -0.07 0.57 0.34 -0.55 8.24 8.53 3a1pA1 VAL 4 HA -0.10 0.18 0.93 -0.75 4.13 4.39 3a1pA1 VAL 4 HB -0.27 0.02 -0.01 -0.04 2.12 1.82 3a1pA1 VAL 4 HG13 -1.09 0.01 -0.18 -0.04 0.97 -0.33 3a1pA1 VAL 4 HG23 -0.27 0.02 -0.02 -0.04 0.95 0.65 3a1pA1 GLU 5 H 0.07 0.16 0.15 -0.55 8.60 8.44 3a1pA1 GLU 5 HA -0.29 0.17 0.68 -0.75 4.29 4.09 3a1pA1 GLU 5 HB2 0.09 -0.00 0.13 -0.04 2.09 2.27 3a1pA1 GLU 5 HB3 -0.02 -0.02 0.20 -0.04 1.99 2.11 3a1pA1 GLU 5 HG2 -0.19 -0.02 -0.08 -0.04 2.34 2.01 3a1pA1 GLU 5 HG3 -0.48 0.04 0.12 -0.04 2.34 1.97 3a1pA1 ILE 6 H -0.16 0.63 0.51 -0.55 8.25 8.68 3a1pA1 ILE 6 HA -0.00 0.15 0.98 -0.75 4.18 4.55 3a1pA1 ILE 6 HB 0.08 -0.06 0.03 -0.04 1.89 1.90 3a1pA1 ILE 6 HG12 -0.04 0.07 -0.23 -0.04 1.49 1.26 3a1pA1 ILE 6 HG13 0.15 0.02 -0.30 -0.04 1.21 1.04 3a1pA1 ILE 6 HG23 -0.01 0.03 -0.14 -0.04 0.93 0.77 3a1pA1 ILE 6 HD13 -0.05 -0.01 -0.23 -0.04 0.88 0.55 3a1pA1 GLY 7 H -0.19 0.34 0.34 -0.55 8.43 8.37 3a1pA1 GLY 7 HA2 -0.30 0.08 0.58 -0.51 4.01 3.85 3a1pA1 GLY 7 HA3 -0.54 0.05 0.44 -0.51 4.01 3.45 3a1pA1 ARG 8 H -0.66 0.77 0.37 -0.55 8.46 8.38 3a1pA1 ARG 8 HA -0.33 0.14 0.78 -0.75 4.34 4.17 3a1pA1 ARG 8 HB2 -0.21 -0.04 -0.25 -0.04 1.90 1.35 3a1pA1 ARG 8 HB3 -0.20 -0.04 -0.00 -0.04 1.80 1.52 3a1pA1 ARG 8 HG2 -0.09 0.09 -0.26 -0.04 1.67 1.37 3a1pA1 ARG 8 HG3 -0.13 -0.02 -0.36 -0.04 1.67 1.12 3a1pA1 ARG 8 HD2 -0.09 -0.08 -0.06 -0.04 3.22 2.95 3a1pA1 ARG 8 HD3 -0.08 -0.06 -0.07 -0.04 3.22 2.97 3a1pA1 PHE 9 H -0.16 0.59 0.20 -0.55 8.34 8.42 3a1pA1 PHE 9 HA -0.07 0.06 0.69 -0.75 4.62 4.56 3a1pA1 PHE 9 HB2 -0.05 0.09 0.21 -0.04 3.15 3.36 3a1pA1 PHE 9 HB3 -0.04 0.13 -0.01 -0.04 3.06 3.11 3a1pA1 PHE 9 HD2 0.01 0.15 -0.05 -0.04 7.28 7.35 3a1pA1 PHE 9 HE2 0.02 -0.03 -0.13 -0.04 7.38 7.20 3a1pA1 PHE 9 HZ -0.00 -0.04 -0.15 -0.04 7.32 7.08 3a1pA1 GLY 10 H 0.12 0.69 0.24 -0.55 8.43 8.93 3a1pA1 GLY 10 HA2 0.01 0.12 0.79 -0.51 4.01 4.42 3a1pA1 GLY 10 HA3 0.01 -0.05 0.36 -0.51 4.01 3.82 3a1pA1 ALA 11 H 0.02 0.05 0.14 -0.55 8.40 8.05 3a1pA1 ALA 11 HA 0.00 0.12 0.43 -0.75 4.34 4.14 3a1pA1 ALA 11 HB3 0.01 0.00 0.11 -0.04 1.41 1.50 3a1pA1 PRO 12 HA -0.03 0.14 0.58 -0.51 4.44 4.62 3a1pA1 PRO 12 HB2 -0.04 0.02 -0.03 -0.04 2.28 2.19 3a1pA1 PRO 12 HB3 -0.06 0.02 0.01 -0.04 2.02 1.94 3a1pA1 PRO 12 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.02 3a1pA1 PRO 12 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 3a1pA1 PRO 12 HD2 -0.01 0.04 0.23 -0.04 3.68 3.89 3a1pA1 PRO 12 HD3 -0.03 0.19 0.14 -0.04 3.65 3.91 3a1pA1 TYR 13 H 0.06 0.83 0.12 -0.55 8.29 8.75 3a1pA1 TYR 13 HA 0.00 0.14 0.89 -0.75 4.56 4.83 3a1pA1 TYR 13 HB2 -0.00 0.03 -0.17 -0.04 3.06 2.88 3a1pA1 TYR 13 HB3 -0.03 -0.07 -0.18 -0.04 2.98 2.66 3a1pA1 TYR 13 HD2 0.11 -0.01 -0.16 -0.04 7.15 7.05 3a1pA1 TYR 13 HE2 0.14 0.00 -0.11 -0.04 6.85 6.84 3a1pA1 ALA 14 H -0.45 0.15 0.07 -0.55 8.40 7.62 3a1pA1 ALA 14 HA -0.28 0.07 0.31 -0.75 4.34 3.68 3a1pA1 ALA 14 HB3 -0.29 0.02 0.02 -0.04 1.41 1.12 3a1pA1 LEU 15 H -0.05 0.16 0.13 -0.55 8.37 8.06 3a1pA1 LEU 15 HA -0.03 0.19 1.02 -0.75 4.35 4.77 3a1pA1 LEU 15 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 3a1pA1 LEU 15 HB3 -0.02 -0.01 0.23 -0.04 1.64 1.80 3a1pA1 LEU 15 HG -0.06 -0.10 -0.23 -0.04 1.64 1.21 3a1pA1 LEU 15 HD13 -0.03 0.02 0.00 -0.04 0.93 0.88 3a1pA1 LEU 15 HD23 -0.04 0.04 -0.07 -0.04 0.89 0.79 3a1pA1 LYS 16 H 0.06 0.17 -0.06 -0.55 8.42 8.03 3a1pA1 LYS 16 HA 0.05 0.40 0.94 -0.75 4.32 4.95 3a1pA1 LYS 16 HB2 0.23 -0.05 0.00 -0.04 1.87 2.01 3a1pA1 LYS 16 HB3 0.15 0.09 0.10 -0.04 1.79 2.08 3a1pA1 LYS 16 HG2 0.05 -0.13 -0.20 -0.04 1.46 1.13 3a1pA1 LYS 16 HG3 0.06 0.01 -0.03 -0.04 1.46 1.45 3a1pA1 LYS 16 HD2 0.03 0.01 0.05 -0.04 1.69 1.74 3a1pA1 LYS 16 HD3 0.03 0.18 0.12 -0.04 1.68 1.98 3a1pA1 LYS 16 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 3a1pA1 LYS 16 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 3a1pA1 GLY 17 H 0.01 0.07 -0.38 -0.55 8.43 7.58 3a1pA1 GLY 17 HA2 -0.05 0.02 -0.12 -0.51 4.01 3.34 3a1pA1 GLY 17 HA3 -0.01 0.39 0.39 -0.51 4.01 4.28 3a1pA1 GLY 18 H -0.02 -0.11 -0.21 -0.55 8.43 7.54 3a1pA1 GLY 18 HA2 -0.87 0.24 0.36 -0.51 4.01 3.24 3a1pA1 GLY 18 HA3 -0.35 -0.04 0.17 -0.51 4.01 3.29 3a1pA1 LEU 19 H -0.29 0.55 0.30 -0.55 8.37 8.37 3a1pA1 LEU 19 HA -0.09 0.06 0.94 -0.75 4.35 4.50 3a1pA1 LEU 19 HB2 -0.45 0.03 0.11 -0.04 1.64 1.30 3a1pA1 LEU 19 HB3 -0.30 0.08 -0.12 -0.04 1.64 1.26 3a1pA1 LEU 19 HG -0.29 0.02 -0.25 -0.04 1.64 1.08 3a1pA1 LEU 19 HD13 -0.90 -0.00 -0.04 -0.04 0.93 -0.06 3a1pA1 LEU 19 HD23 -0.17 0.05 -0.16 -0.04 0.89 0.57 3a1pA1 ARG 20 H 0.03 0.52 0.06 -0.55 8.46 8.51 3a1pA1 ARG 20 HA 0.02 0.11 0.50 -0.75 4.34 4.22 3a1pA1 ARG 20 HB2 0.04 -0.06 0.05 -0.04 1.90 1.89 3a1pA1 ARG 20 HB3 0.03 -0.01 0.00 -0.04 1.80 1.78 3a1pA1 ARG 20 HG2 0.03 -0.05 -0.07 -0.04 1.67 1.54 3a1pA1 ARG 20 HG3 0.09 0.17 -0.09 -0.04 1.67 1.79 3a1pA1 ARG 20 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.16 3a1pA1 ARG 20 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.17 3a1pA1 PHE 21 H 0.15 0.72 0.41 -0.55 8.34 9.07 3a1pA1 PHE 21 HA 0.10 0.13 0.91 -0.75 4.62 5.01 3a1pA1 PHE 21 HB2 0.09 0.03 -0.10 -0.04 3.15 3.12 3a1pA1 PHE 21 HB3 -0.02 -0.01 0.02 -0.04 3.06 3.01 3a1pA1 PHE 21 HD2 -0.18 -0.01 -0.24 -0.04 7.28 6.81 3a1pA1 PHE 21 HE2 -0.19 0.02 -0.39 -0.04 7.38 6.79 3a1pA1 PHE 21 HZ -0.12 0.06 -0.39 -0.04 7.32 6.83 3a1pA1 ARG 22 H -0.53 0.66 0.24 -0.55 8.46 8.27 3a1pA1 ARG 22 HA -0.28 0.12 0.93 -0.75 4.34 4.36 3a1pA1 ARG 22 HB2 -0.27 0.13 0.22 -0.04 1.90 1.93 3a1pA1 ARG 22 HB3 -0.20 -0.02 0.06 -0.04 1.80 1.59 3a1pA1 ARG 22 HG2 -0.10 -0.01 -0.05 -0.04 1.67 1.47 3a1pA1 ARG 22 HG3 -0.11 -0.07 -0.17 -0.04 1.67 1.28 3a1pA1 ARG 22 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 3a1pA1 ARG 22 HD3 -0.05 -0.07 -0.03 -0.04 3.22 3.03 3a1pA1 GLY 23 H -0.27 0.32 0.20 -0.55 8.43 8.13 3a1pA1 GLY 23 HA2 -0.22 0.00 0.36 -0.51 4.01 3.64 3a1pA1 GLY 23 HA3 -0.47 0.17 0.81 -0.51 4.01 4.01 3a1pA1 GLU 24 H 0.07 0.60 0.34 -0.55 8.60 9.07 3a1pA1 GLU 24 HA 0.05 0.16 0.64 -0.75 4.29 4.39 3a1pA1 GLU 24 HB2 0.07 0.07 0.26 -0.04 2.09 2.45 3a1pA1 GLU 24 HB3 0.07 -0.09 0.11 -0.04 1.99 2.03 3a1pA1 GLU 24 HG2 -0.01 0.03 0.09 -0.04 2.34 2.41 3a1pA1 GLU 24 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 3a1pA1 PRO 25 HA 0.03 0.10 0.43 -0.51 4.44 4.49 3a1pA1 PRO 25 HB2 0.01 0.03 0.11 -0.04 2.28 2.39 3a1pA1 PRO 25 HB3 0.03 0.07 0.12 -0.04 2.02 2.20 3a1pA1 PRO 25 HG2 0.05 0.03 -0.02 -0.04 2.03 2.06 3a1pA1 PRO 25 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 3a1pA1 PRO 25 HD2 0.04 0.06 0.25 -0.04 3.68 3.99 3a1pA1 PRO 25 HD3 0.04 0.22 0.25 -0.04 3.65 4.12 3a1pA1 VAL 26 H 0.07 0.07 -0.81 -0.55 8.24 7.03 3a1pA1 VAL 26 HA 0.14 0.12 0.38 -0.75 4.13 4.02 3a1pA1 VAL 26 HB 0.14 -0.03 0.03 -0.04 2.12 2.22 3a1pA1 VAL 26 HG13 0.04 0.02 -0.19 -0.04 0.97 0.79 3a1pA1 VAL 26 HG23 0.15 0.02 0.03 -0.04 0.95 1.11 3a1pA1 VAL 27 H -0.08 0.30 -0.45 -0.55 8.24 7.46 3a1pA1 VAL 27 HA -0.14 0.07 0.27 -0.75 4.13 3.58 3a1pA1 VAL 27 HB -0.58 0.02 -0.07 -0.04 2.12 1.45 3a1pA1 VAL 27 HG13 -0.52 0.01 -0.22 -0.04 0.97 0.19 3a1pA1 VAL 27 HG23 -0.49 -0.00 -0.14 -0.04 0.95 0.28 3a1pA1 LEU 28 H -0.23 0.40 -0.47 -0.55 8.37 7.53 3a1pA1 LEU 28 HA -0.20 0.05 0.33 -0.75 4.35 3.77 3a1pA1 LEU 28 HB2 -0.62 0.10 0.04 -0.04 1.64 1.12 3a1pA1 LEU 28 HB3 -0.34 -0.02 0.03 -0.04 1.64 1.26 3a1pA1 LEU 28 HG -0.15 -0.06 0.02 -0.04 1.64 1.40 3a1pA1 LEU 28 HD13 -0.09 0.00 0.01 -0.04 0.93 0.82 3a1pA1 LEU 28 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 3a1pA1 HIS 29 H -0.19 0.33 -0.46 -0.55 8.41 7.54 3a1pA1 HIS 29 HA 0.00 0.19 0.85 -0.75 4.63 4.92 3a1pA1 HIS 29 HB2 0.03 0.07 0.10 -0.04 3.26 3.42 3a1pA1 HIS 29 HB3 0.02 -0.02 0.17 -0.04 3.20 3.33 3a1pA1 HIS 29 HD2 0.04 -0.01 0.02 -0.04 6.97 6.98 3a1pA1 HIS 29 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.63 3a1pA1 LEU 30 H -0.03 0.38 -0.31 -0.55 8.37 7.86 3a1pA1 LEU 30 HA 0.05 0.23 1.01 -0.75 4.35 4.88 3a1pA1 LEU 30 HB2 -0.02 0.08 0.00 -0.04 1.64 1.66 3a1pA1 LEU 30 HB3 0.05 -0.06 0.10 -0.04 1.64 1.69 3a1pA1 LEU 30 HG 0.03 0.11 -0.21 -0.04 1.64 1.52 3a1pA1 LEU 30 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 3a1pA1 LEU 30 HD23 0.07 0.03 -0.12 -0.04 0.89 0.83 3a1pA1 GLU 31 H 0.04 0.10 0.22 -0.55 8.60 8.41 3a1pA1 GLU 31 HA 0.03 0.28 0.91 -0.75 4.29 4.75 3a1pA1 GLU 31 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 3a1pA1 GLU 31 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 3a1pA1 GLU 31 HG2 0.02 0.07 -0.04 -0.04 2.34 2.34 3a1pA1 GLU 31 HG3 0.03 0.03 -0.17 -0.04 2.34 2.18 3a1pA1 ARG 32 H 0.09 0.16 0.19 -0.55 8.46 8.35 3a1pA1 ARG 32 HA 0.13 0.16 0.79 -0.75 4.34 4.66 3a1pA1 ARG 32 HB2 0.31 0.03 -0.03 -0.04 1.90 2.17 3a1pA1 ARG 32 HB3 0.10 0.03 -0.12 -0.04 1.80 1.76 3a1pA1 ARG 32 HG2 0.01 -0.05 -0.12 -0.04 1.67 1.47 3a1pA1 ARG 32 HG3 0.16 -0.02 -0.01 -0.04 1.67 1.76 3a1pA1 ARG 32 HD2 -0.25 -0.01 -0.14 -0.04 3.22 2.78 3a1pA1 ARG 32 HD3 -0.20 0.02 -0.10 -0.04 3.22 2.90 3a1pA1 VAL 33 H 0.24 0.63 0.35 -0.55 8.24 8.90 3a1pA1 VAL 33 HA 0.25 0.19 0.94 -0.75 4.13 4.75 3a1pA1 VAL 33 HB 0.03 0.02 -0.01 -0.04 2.12 2.12 3a1pA1 VAL 33 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.65 3a1pA1 VAL 33 HG23 0.12 -0.00 -0.18 -0.04 0.95 0.85 3a1pA1 TYR 34 H -0.04 0.77 0.29 -0.55 8.29 8.76 3a1pA1 TYR 34 HA -0.48 0.15 0.47 -0.75 4.56 3.94 3a1pA1 TYR 34 HB2 -2.13 -0.02 -0.10 -0.04 3.06 0.77 3a1pA1 TYR 34 HB3 -0.52 -0.05 0.01 -0.04 2.98 2.37 3a1pA1 TYR 34 HD2 -1.09 -0.02 -0.33 -0.04 7.15 5.67 3a1pA1 TYR 34 HE2 -0.19 -0.02 -0.08 -0.04 6.85 6.52 3a1pA1 VAL 35 H -0.37 0.65 0.08 -0.55 8.24 8.05 3a1pA1 VAL 35 HA 0.04 0.20 0.84 -0.75 4.13 4.45 3a1pA1 VAL 35 HB -0.02 0.01 0.02 -0.04 2.12 2.09 3a1pA1 VAL 35 HG13 0.10 0.06 -0.10 -0.04 0.97 0.98 3a1pA1 VAL 35 HG23 0.13 0.01 -0.15 -0.04 0.95 0.91 3a1pA1 GLU 36 H 0.13 0.62 0.25 -0.55 8.60 9.04 3a1pA1 GLU 36 HA 0.26 -0.08 0.39 -0.75 4.29 4.10 3a1pA1 GLU 36 HB2 0.34 -0.01 0.15 -0.04 2.09 2.53 3a1pA1 GLU 36 HB3 0.12 0.03 0.29 -0.04 1.99 2.39 3a1pA1 GLU 36 HG2 0.11 0.07 -0.15 -0.04 2.34 2.32 3a1pA1 GLU 36 HG3 0.13 -0.03 0.02 -0.04 2.34 2.41 3a1pA1 GLY 37 H 0.09 0.08 0.23 -0.55 8.43 8.29 3a1pA1 GLY 37 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 3a1pA1 GLY 37 HA3 0.00 0.13 0.37 -0.51 4.01 4.00 3a1pA1 HIS 38 H -0.03 0.39 -0.35 -0.55 8.41 7.87 3a1pA1 HIS 38 HA -0.08 0.17 0.94 -0.75 4.63 4.91 3a1pA1 HIS 38 HB2 -0.08 0.01 -0.12 -0.04 3.26 3.02 3a1pA1 HIS 38 HB3 -0.07 -0.02 -0.02 -0.04 3.20 3.05 3a1pA1 HIS 38 HD2 -0.02 -0.06 -0.02 -0.04 6.97 6.83 3a1pA1 HIS 38 HE1 0.00 0.04 -0.05 -0.04 7.75 7.70 3a1pA1 GLY 39 H -0.62 0.25 0.18 -0.55 8.43 7.70 3a1pA1 GLY 39 HA2 -1.59 -0.06 0.33 -0.51 4.01 2.19 3a1pA1 GLY 39 HA3 -0.31 0.15 0.64 -0.51 4.01 3.98 3a1pA1 TRP 40 H -0.03 0.07 0.15 -0.55 7.97 7.62 3a1pA1 TRP 40 HA 0.01 0.16 0.49 -0.75 4.62 4.53 3a1pA1 TRP 40 HB2 0.03 -0.00 0.08 -0.04 3.23 3.30 3a1pA1 TRP 40 HB3 0.05 0.02 -0.06 -0.04 3.23 3.20 3a1pA1 TRP 40 HD1 0.13 0.02 0.05 -0.04 7.22 7.37 3a1pA1 TRP 40 HE1 0.15 0.02 -0.03 -0.04 10.20 10.30 3a1pA1 TRP 40 HE3 0.10 0.07 -0.34 -0.04 7.59 7.37 3a1pA1 TRP 40 HZ2 0.01 0.03 -0.09 -0.04 7.44 7.35 3a1pA1 TRP 40 HZ3 0.08 0.04 -0.13 -0.04 7.13 7.07 3a1pA1 TRP 40 HH2 0.03 -0.08 -0.07 -0.04 7.19 7.02 3a1pA1 ARG 41 H 0.28 0.57 0.41 -0.55 8.46 9.16 3a1pA1 ARG 41 HA 0.12 0.11 0.79 -0.75 4.34 4.60 3a1pA1 ARG 41 HB2 0.09 -0.03 0.08 -0.04 1.90 2.01 3a1pA1 ARG 41 HB3 0.07 -0.02 0.08 -0.04 1.80 1.88 3a1pA1 ARG 41 HG2 0.03 0.14 -0.44 -0.04 1.67 1.36 3a1pA1 ARG 41 HG3 0.02 -0.05 -0.08 -0.04 1.67 1.53 3a1pA1 ARG 41 HD2 0.04 0.11 0.09 -0.04 3.22 3.41 3a1pA1 ARG 41 HD3 0.06 0.09 0.15 -0.04 3.22 3.49 3a1pA1 ALA 42 H 0.08 0.12 0.21 -0.55 8.40 8.26 3a1pA1 ALA 42 HA 0.09 0.18 0.79 -0.75 4.34 4.65 3a1pA1 ALA 42 HB3 0.04 0.01 0.09 -0.04 1.41 1.52 3a1pA1 ILE 43 H 0.05 0.83 0.26 -0.55 8.25 8.85 3a1pA1 ILE 43 HA 0.05 0.09 0.76 -0.75 4.18 4.32 3a1pA1 ILE 43 HB 0.02 0.08 0.04 -0.04 1.89 2.00 3a1pA1 ILE 43 HG12 0.03 -0.03 -0.20 -0.04 1.49 1.25 3a1pA1 ILE 43 HG13 0.05 -0.11 -0.35 -0.04 1.21 0.76 3a1pA1 ILE 43 HG23 -0.00 0.01 -0.26 -0.04 0.93 0.65 3a1pA1 ILE 43 HD13 -0.03 0.02 -0.31 -0.04 0.88 0.51 3a1pA1 GLU 44 H 0.05 0.29 0.22 -0.55 8.60 8.62 3a1pA1 GLU 44 HA 0.03 0.08 0.65 -0.75 4.29 4.29 3a1pA1 GLU 44 HB2 0.06 0.04 -0.14 -0.04 2.09 2.00 3a1pA1 GLU 44 HB3 0.03 -0.02 -0.13 -0.04 1.99 1.84 3a1pA1 GLU 44 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 3a1pA1 GLU 44 HG3 0.03 -0.00 -0.06 -0.04 2.34 2.26 3a1pA1 ASP 45 H 0.08 0.40 0.16 -0.55 8.40 8.50 3a1pA1 ASP 45 HA 0.04 0.18 0.54 -0.75 4.63 4.63 3a1pA1 ASP 45 HB2 -0.00 0.09 -0.28 -0.04 2.71 2.48 3a1pA1 ASP 45 HB3 -0.02 -0.08 -0.12 -0.04 2.70 2.44 3a1pA1 LEU 46 H 0.07 0.29 0.15 -0.55 8.37 8.34 3a1pA1 LEU 46 HA -0.17 0.29 0.78 -0.75 4.35 4.50 3a1pA1 LEU 46 HB2 -0.06 0.04 -0.29 -0.04 1.64 1.28 3a1pA1 LEU 46 HB3 -0.04 0.01 -0.01 -0.04 1.64 1.55 3a1pA1 LEU 46 HG -0.15 0.05 -0.07 -0.04 1.64 1.43 3a1pA1 LEU 46 HD13 -0.17 -0.01 -0.22 -0.04 0.93 0.49 3a1pA1 LEU 46 HD23 -0.09 -0.00 -0.24 -0.04 0.89 0.52 3a1pA1 TYR 47 H -0.44 0.49 0.31 -0.55 8.29 8.10 3a1pA1 TYR 47 HA -0.01 0.14 0.60 -0.75 4.56 4.54 3a1pA1 TYR 47 HB2 -0.01 -0.01 0.12 -0.04 3.06 3.12 3a1pA1 TYR 47 HB3 0.00 0.12 -0.05 -0.04 2.98 3.01 3a1pA1 TYR 47 HD2 -0.03 0.06 -0.42 -0.04 7.15 6.72 3a1pA1 TYR 47 HE2 -0.09 -0.01 -0.21 -0.04 6.85 6.49 3a1pA1 ARG 48 H 0.16 0.17 0.18 -0.55 8.46 8.41 3a1pA1 ARG 48 HA 0.02 0.26 1.06 -0.75 4.34 4.93 3a1pA1 ARG 48 HB2 0.03 0.00 -0.05 -0.04 1.90 1.84 3a1pA1 ARG 48 HB3 0.04 -0.04 0.10 -0.04 1.80 1.86 3a1pA1 ARG 48 HG2 0.02 -0.10 -0.33 -0.04 1.67 1.22 3a1pA1 ARG 48 HG3 0.01 0.15 -0.22 -0.04 1.67 1.57 3a1pA1 ARG 48 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 3a1pA1 ARG 48 HD3 0.01 0.09 -0.07 -0.04 3.22 3.21 3a1pA1 VAL 49 H -0.02 0.80 0.11 -0.55 8.24 8.58 3a1pA1 VAL 49 HA 0.01 0.13 0.77 -0.75 4.13 4.28 3a1pA1 VAL 49 HB -0.20 -0.03 0.03 -0.04 2.12 1.88 3a1pA1 VAL 49 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 3a1pA1 VAL 49 HG23 -0.25 -0.00 -0.28 -0.04 0.95 0.38 3a1pA1 GLY 50 H 0.02 0.18 0.04 -0.55 8.43 8.12 3a1pA1 GLY 50 HA2 0.02 0.05 0.36 -0.51 4.01 3.93 3a1pA1 GLY 50 HA3 0.02 0.03 0.55 -0.51 4.01 4.09 3a1pA1 GLU 51 H 0.01 0.14 0.28 -0.55 8.60 8.49 3a1pA1 GLU 51 HA 0.01 0.21 0.85 -0.75 4.29 4.61 3a1pA1 GLU 51 HB2 0.01 0.02 0.16 -0.04 2.09 2.23 3a1pA1 GLU 51 HB3 0.01 -0.02 0.03 -0.04 1.99 1.96 3a1pA1 GLU 51 HG2 0.01 -0.05 0.09 -0.04 2.34 2.34 3a1pA1 GLU 51 HG3 0.00 0.03 -0.17 -0.04 2.34 2.16 3a1pA1 GLU 52 H -0.00 0.37 0.03 -0.55 8.60 8.45 3a1pA1 GLU 52 HA 0.01 0.26 1.00 -0.75 4.29 4.80 3a1pA1 GLU 52 HB2 -0.02 0.05 0.09 -0.04 2.09 2.17 3a1pA1 GLU 52 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 3a1pA1 GLU 52 HG2 -0.00 0.08 -0.02 -0.04 2.34 2.35 3a1pA1 GLU 52 HG3 0.00 -0.12 -0.09 -0.04 2.34 2.10 3a1pA1 LEU 53 H 0.03 0.28 0.26 -0.55 8.37 8.40 3a1pA1 LEU 53 HA -0.04 0.23 0.96 -0.75 4.35 4.74 3a1pA1 LEU 53 HB2 0.13 0.03 0.10 -0.04 1.64 1.86 3a1pA1 LEU 53 HB3 -0.03 0.05 -0.05 -0.04 1.64 1.56 3a1pA1 LEU 53 HG 0.04 0.00 -0.15 -0.04 1.64 1.50 3a1pA1 LEU 53 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 3a1pA1 LEU 53 HD23 -0.00 0.02 -0.20 -0.04 0.89 0.67 3a1pA1 VAL 54 H -0.25 0.76 0.33 -0.55 8.24 8.53 3a1pA1 VAL 54 HA -0.14 0.24 0.82 -0.75 4.13 4.30 3a1pA1 VAL 54 HB -0.90 -0.02 -0.05 -0.04 2.12 1.12 3a1pA1 VAL 54 HG13 -0.24 -0.01 -0.34 -0.04 0.97 0.34 3a1pA1 VAL 54 HG23 -0.48 -0.01 -0.30 -0.04 0.95 0.13 3a1pA1 VAL 55 H -0.12 0.68 0.26 -0.55 8.24 8.52 3a1pA1 VAL 55 HA -0.13 0.27 1.10 -0.75 4.13 4.62 3a1pA1 VAL 55 HB 0.14 0.03 0.02 -0.04 2.12 2.27 3a1pA1 VAL 55 HG13 0.03 -0.00 -0.29 -0.04 0.97 0.67 3a1pA1 VAL 55 HG23 -0.08 -0.00 -0.22 -0.04 0.95 0.60 3a1pA1 HIS 56 H 0.05 0.74 0.28 -0.55 8.41 8.92 3a1pA1 HIS 56 HA -0.05 0.22 0.82 -0.75 4.63 4.87 3a1pA1 HIS 56 HB2 -0.00 -0.08 0.13 -0.04 3.26 3.27 3a1pA1 HIS 56 HB3 0.01 0.07 -0.07 -0.04 3.20 3.16 3a1pA1 HIS 56 HD2 -0.17 0.04 -0.41 -0.04 6.97 6.38 3a1pA1 HIS 56 HE1 0.14 -0.14 -0.20 -0.04 7.75 7.50 3a1pA1 LEU 57 H -0.05 0.26 0.10 -0.55 8.37 8.14 3a1pA1 LEU 57 HA 0.04 0.21 1.00 -0.75 4.35 4.85 3a1pA1 LEU 57 HB2 -0.05 -0.00 0.01 -0.04 1.64 1.56 3a1pA1 LEU 57 HB3 0.03 0.03 0.06 -0.04 1.64 1.72 3a1pA1 LEU 57 HG -0.06 -0.04 -0.20 -0.04 1.64 1.30 3a1pA1 LEU 57 HD13 0.08 0.01 -0.10 -0.04 0.93 0.88 3a1pA1 LEU 57 HD23 0.11 0.01 -0.25 -0.04 0.89 0.71 3a1pA1 ALA 58 H 0.04 0.49 0.29 -0.55 8.40 8.67 3a1pA1 ALA 58 HA 0.03 0.03 0.45 -0.75 4.34 4.10 3a1pA1 ALA 58 HB3 0.03 -0.01 0.14 -0.04 1.41 1.53 3a1pA1 GLY 59 H 0.02 0.12 0.09 -0.55 8.43 8.12 3a1pA1 GLY 59 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 3a1pA1 GLY 59 HA3 0.01 0.20 0.63 -0.51 4.01 4.33 3a1pA1 VAL 60 H -0.01 0.42 -0.64 -0.55 8.24 7.47 3a1pA1 VAL 60 HA -0.03 0.01 0.59 -0.75 4.13 3.94 3a1pA1 VAL 60 HB -0.07 -0.00 0.19 -0.04 2.12 2.20 3a1pA1 VAL 60 HG13 -0.12 -0.04 -0.16 -0.04 0.97 0.61 3a1pA1 VAL 60 HG23 -0.11 0.04 -0.10 -0.04 0.95 0.73 3a1pA1 THR 61 H -0.00 0.22 0.08 -0.55 8.28 8.03 3a1pA1 THR 61 HA 0.05 0.49 0.97 -0.75 4.39 5.15 3a1pA1 THR 61 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 3a1pA1 THR 61 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.01 3a1pA1 ASP 62 H -0.01 0.16 -0.09 -0.55 8.40 7.91 3a1pA1 ASP 62 HA 0.01 0.31 0.30 -0.75 4.63 4.49 3a1pA1 ASP 62 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.79 3a1pA1 ASP 62 HB3 0.00 0.18 -0.11 -0.04 2.70 2.73 3a1pA1 ARG 63 H -0.02 0.29 0.04 -0.55 8.46 8.22 3a1pA1 ARG 63 HA -0.04 0.10 0.29 -0.75 4.34 3.94 3a1pA1 ARG 63 HB2 -0.03 0.03 0.19 -0.04 1.90 2.05 3a1pA1 ARG 63 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 3a1pA1 ARG 63 HG2 -0.03 -0.03 -0.05 -0.04 1.67 1.52 3a1pA1 ARG 63 HG3 -0.04 0.06 0.02 -0.04 1.67 1.67 3a1pA1 ARG 63 HD2 -0.04 0.08 -0.04 -0.04 3.22 3.17 3a1pA1 ARG 63 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3a1pA1 THR 64 H -0.02 0.09 -0.23 -0.55 8.28 7.57 3a1pA1 THR 64 HA -0.02 0.10 0.39 -0.75 4.39 4.11 3a1pA1 THR 64 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 3a1pA1 THR 64 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 3a1pA1 LEU 65 H -0.03 0.07 -0.14 -0.55 8.37 7.73 3a1pA1 LEU 65 HA -0.03 0.09 0.42 -0.75 4.35 4.08 3a1pA1 LEU 65 HB2 -0.03 -0.09 0.11 -0.04 1.64 1.59 3a1pA1 LEU 65 HB3 -0.04 0.09 0.06 -0.04 1.64 1.71 3a1pA1 LEU 65 HG -0.01 -0.10 0.04 -0.04 1.64 1.53 3a1pA1 LEU 65 HD13 -0.01 0.06 0.13 -0.04 0.93 1.07 3a1pA1 LEU 65 HD23 -0.01 0.03 0.03 -0.04 0.89 0.90 3a1pA1 ALA 66 H -0.06 0.20 -0.54 -0.55 8.40 7.46 3a1pA1 ALA 66 HA -0.16 0.11 0.48 -0.75 4.34 4.02 3a1pA1 ALA 66 HB3 -0.10 0.02 -0.03 -0.04 1.41 1.26 3a1pA1 GLU 67 H -0.05 0.52 0.07 -0.55 8.60 8.59 3a1pA1 GLU 67 HA -0.04 0.00 0.42 -0.75 4.29 3.91 3a1pA1 GLU 67 HB2 -0.03 0.11 0.21 -0.04 2.09 2.33 3a1pA1 GLU 67 HB3 -0.02 -0.00 -0.04 -0.04 1.99 1.89 3a1pA1 GLU 67 HG2 -0.03 0.02 0.08 -0.04 2.34 2.37 3a1pA1 GLU 67 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 3a1pA1 ALA 68 H -0.05 0.28 -0.38 -0.55 8.40 7.71 3a1pA1 ALA 68 HA -0.01 0.01 0.36 -0.75 4.34 3.95 3a1pA1 ALA 68 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 3a1pA1 LEU 69 H -0.12 0.39 -0.52 -0.55 8.37 7.58 3a1pA1 LEU 69 HA -0.10 0.17 0.78 -0.75 4.35 4.44 3a1pA1 LEU 69 HB2 -0.30 0.09 0.03 -0.04 1.64 1.41 3a1pA1 LEU 69 HB3 -0.14 -0.10 0.08 -0.04 1.64 1.44 3a1pA1 LEU 69 HG -0.23 0.16 0.00 -0.04 1.64 1.53 3a1pA1 LEU 69 HD13 -0.26 -0.03 -0.04 -0.04 0.93 0.56 3a1pA1 LEU 69 HD23 -0.60 0.00 -0.25 -0.04 0.89 0.01 3a1pA1 VAL 70 H -0.04 0.31 -0.13 -0.55 8.24 7.84 3a1pA1 VAL 70 HA 0.04 0.09 0.31 -0.75 4.13 3.82 3a1pA1 VAL 70 HB -0.01 0.10 0.13 -0.04 2.12 2.30 3a1pA1 VAL 70 HG13 0.01 -0.04 -0.27 -0.04 0.97 0.63 3a1pA1 VAL 70 HG23 -0.03 0.05 0.07 -0.04 0.95 0.99 3a1pA1 GLY 71 H 0.07 0.62 0.22 -0.55 8.43 8.79 3a1pA1 GLY 71 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 3a1pA1 GLY 71 HA3 0.02 0.05 0.53 -0.51 4.01 4.09 3a1pA1 LEU 72 H 0.10 0.51 -0.28 -0.55 8.37 8.15 3a1pA1 LEU 72 HA 0.03 0.03 0.67 -0.75 4.35 4.33 3a1pA1 LEU 72 HB2 0.16 0.12 0.17 -0.04 1.64 2.05 3a1pA1 LEU 72 HB3 0.09 -0.06 0.11 -0.04 1.64 1.74 3a1pA1 LEU 72 HG 0.06 0.14 -0.15 -0.04 1.64 1.65 3a1pA1 LEU 72 HD13 0.09 0.05 0.06 -0.04 0.93 1.09 3a1pA1 LEU 72 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.87 3a1pA1 ARG 73 H -0.01 0.08 0.27 -0.55 8.46 8.24 3a1pA1 ARG 73 HA -0.25 0.15 0.77 -0.75 4.34 4.26 3a1pA1 ARG 73 HB2 -0.09 -0.09 0.16 -0.04 1.90 1.84 3a1pA1 ARG 73 HB3 -0.48 0.02 0.14 -0.04 1.80 1.44 3a1pA1 ARG 73 HG2 -0.14 0.05 0.09 -0.04 1.67 1.63 3a1pA1 ARG 73 HG3 -0.06 0.05 0.14 -0.04 1.67 1.75 3a1pA1 ARG 73 HD2 0.06 -0.04 0.07 -0.04 3.22 3.27 3a1pA1 ARG 73 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.19 3a1pA1 VAL 74 H -0.43 0.75 0.36 -0.55 8.24 8.36 3a1pA1 VAL 74 HA -0.23 0.25 1.00 -0.75 4.13 4.40 3a1pA1 VAL 74 HB -0.14 -0.16 -0.07 -0.04 2.12 1.71 3a1pA1 VAL 74 HG13 -0.12 0.02 -0.19 -0.04 0.97 0.64 3a1pA1 VAL 74 HG23 -0.88 0.03 -0.26 -0.04 0.95 -0.20 3a1pA1 TYR 75 H 0.02 0.73 0.34 -0.55 8.29 8.83 3a1pA1 TYR 75 HA -0.07 0.23 1.17 -0.75 4.56 5.13 3a1pA1 TYR 75 HB2 -0.16 -0.02 -0.01 -0.04 3.06 2.83 3a1pA1 TYR 75 HB3 -0.18 -0.03 -0.09 -0.04 2.98 2.64 3a1pA1 TYR 75 HD2 -0.02 0.03 -0.49 -0.04 7.15 6.63 3a1pA1 TYR 75 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.67 3a1pA1 ALA 76 H 0.05 0.63 0.38 -0.55 8.40 8.92 3a1pA1 ALA 76 HA 0.19 0.14 0.96 -0.75 4.34 4.87 3a1pA1 ALA 76 HB3 0.04 0.03 -0.04 -0.04 1.41 1.40 3a1pA1 GLU 77 H 0.37 0.17 0.14 -0.55 8.60 8.73 3a1pA1 GLU 77 HA 0.16 0.24 0.60 -0.75 4.29 4.54 3a1pA1 GLU 77 HB2 0.43 0.04 0.07 -0.04 2.09 2.59 3a1pA1 GLU 77 HB3 0.18 -0.01 0.17 -0.04 1.99 2.29 3a1pA1 GLU 77 HG2 0.00 0.06 -0.02 -0.04 2.34 2.34 3a1pA1 GLU 77 HG3 0.05 -0.25 -0.18 -0.04 2.34 1.92 3a1pA1 VAL 78 H -0.02 0.77 0.35 -0.55 8.24 8.78 3a1pA1 VAL 78 HA -0.09 0.01 0.33 -0.75 4.13 3.63 3a1pA1 VAL 78 HB -0.14 0.06 0.10 -0.04 2.12 2.10 3a1pA1 VAL 78 HG13 0.03 0.04 0.07 -0.04 0.97 1.08 3a1pA1 VAL 78 HG23 0.24 -0.01 -0.09 -0.04 0.95 1.05 3a1pA1 ALA 79 H 0.04 0.08 -0.23 -0.55 8.40 7.75 3a1pA1 ALA 79 HA 0.06 0.10 0.37 -0.75 4.34 4.12 3a1pA1 ALA 79 HB3 0.03 -0.01 0.04 -0.04 1.41 1.42 3a1pA1 ASP 80 H 0.05 0.45 -0.41 -0.55 8.40 7.94 3a1pA1 ASP 80 HA 0.04 0.12 0.65 -0.75 4.63 4.68 3a1pA1 ASP 80 HB2 0.08 0.05 0.11 -0.04 2.71 2.91 3a1pA1 ASP 80 HB3 0.06 -0.03 0.12 -0.04 2.70 2.80 3a1pA1 LEU 81 H 0.04 0.28 -0.22 -0.55 8.37 7.93 3a1pA1 LEU 81 HA 0.06 0.02 0.39 -0.75 4.35 4.07 3a1pA1 LEU 81 HB2 0.02 0.11 0.06 -0.04 1.64 1.79 3a1pA1 LEU 81 HB3 -0.09 -0.01 -0.02 -0.04 1.64 1.48 3a1pA1 LEU 81 HG -0.06 0.05 -0.06 -0.04 1.64 1.53 3a1pA1 LEU 81 HD13 -0.38 -0.03 -0.03 -0.04 0.93 0.45 3a1pA1 LEU 81 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 3a1pA1 PRO 82 HA 0.06 0.13 0.49 -0.51 4.44 4.61 3a1pA1 PRO 82 HB2 -0.04 0.05 0.01 -0.04 2.28 2.27 3a1pA1 PRO 82 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 3a1pA1 PRO 82 HG2 0.20 -0.05 0.06 -0.04 2.03 2.20 3a1pA1 PRO 82 HG3 0.15 -0.02 0.08 -0.04 2.03 2.20 3a1pA1 PRO 82 HD2 0.19 -0.06 0.19 -0.04 3.68 3.96 3a1pA1 PRO 82 HD3 0.16 0.22 0.19 -0.04 3.65 4.18 3a1pA1 PRO 83 HA 0.09 0.01 0.44 -0.51 4.44 4.47 3a1pA1 PRO 83 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 3a1pA1 PRO 83 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 3a1pA1 PRO 83 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.01 3a1pA1 PRO 83 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 3a1pA1 PRO 83 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 3a1pA1 PRO 83 HD3 0.04 0.21 0.19 -0.04 3.65 4.06 3a1pA1 LEU 84 H -0.05 0.09 0.13 -0.55 8.37 8.00 3a1pA1 LEU 84 HA -0.11 0.14 0.74 -0.75 4.35 4.37 3a1pA1 LEU 84 HB2 -0.24 0.07 -0.03 -0.04 1.64 1.40 3a1pA1 LEU 84 HB3 -0.24 -0.02 -0.05 -0.04 1.64 1.29 3a1pA1 LEU 84 HG -0.43 0.08 -0.11 -0.04 1.64 1.14 3a1pA1 LEU 84 HD13 -0.75 -0.03 -0.33 -0.04 0.93 -0.23 3a1pA1 LEU 84 HD23 -0.30 0.01 -0.14 -0.04 0.89 0.42 3a1pA1 GLU 85 H -0.11 0.08 0.09 -0.55 8.60 8.12 3a1pA1 GLU 85 HA -0.07 0.05 0.42 -0.75 4.29 3.93 3a1pA1 GLU 85 HB2 -0.06 -0.00 0.09 -0.04 2.09 2.08 3a1pA1 GLU 85 HB3 -0.06 -0.00 0.10 -0.04 1.99 1.99 3a1pA1 GLU 85 HG2 -0.11 -0.12 -0.00 -0.04 2.34 2.07 3a1pA1 GLU 85 HG3 -0.09 0.24 -0.26 -0.04 2.34 2.20 3a1pA1 GLU 86 H -0.07 0.07 0.16 -0.55 8.60 8.21 3a1pA1 GLU 86 HA -0.12 0.03 0.42 -0.75 4.29 3.87 3a1pA1 GLU 86 HB2 -0.04 0.01 0.16 -0.04 2.09 2.18 3a1pA1 GLU 86 HB3 -0.05 -0.02 0.13 -0.04 1.99 2.01 3a1pA1 GLU 86 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 3a1pA1 GLU 86 HG3 -0.03 0.04 -0.17 -0.04 2.34 2.13 3a1pA1 GLY 87 H -0.23 0.12 0.17 -0.55 8.43 7.94 3a1pA1 GLY 87 HA2 -0.07 -0.01 0.33 -0.51 4.01 3.75 3a1pA1 GLY 87 HA3 -0.09 0.15 0.68 -0.51 4.01 4.24 3a1pA1 ARG 88 H -0.45 0.45 -0.08 -0.55 8.46 7.82 3a1pA1 ARG 88 HA -0.26 0.14 0.89 -0.75 4.34 4.36 3a1pA1 ARG 88 HB2 -0.26 0.03 -0.04 -0.04 1.90 1.59 3a1pA1 ARG 88 HB3 -0.20 -0.05 -0.03 -0.04 1.80 1.49 3a1pA1 ARG 88 HG2 -0.11 0.05 -0.16 -0.04 1.67 1.41 3a1pA1 ARG 88 HG3 -0.14 0.09 -0.30 -0.04 1.67 1.27 3a1pA1 ARG 88 HD2 -0.07 0.00 -0.06 -0.04 3.22 3.05 3a1pA1 ARG 88 HD3 -0.12 -0.09 -0.03 -0.04 3.22 2.95 3a1pA1 TYR 89 H -0.05 0.23 0.10 -0.55 8.29 8.02 3a1pA1 TYR 89 HA -0.15 0.17 0.82 -0.75 4.56 4.65 3a1pA1 TYR 89 HB2 -0.05 -0.03 -0.15 -0.04 3.06 2.79 3a1pA1 TYR 89 HB3 -0.08 0.03 -0.06 -0.04 2.98 2.83 3a1pA1 TYR 89 HD2 -0.04 -0.01 -0.15 -0.04 7.15 6.91 3a1pA1 TYR 89 HE2 -0.02 0.05 -0.16 -0.04 6.85 6.67 3a1pA1 TYR 90 H -0.02 0.18 0.11 -0.55 8.29 8.01 3a1pA1 TYR 90 HA 0.07 0.12 0.58 -0.75 4.56 4.58 3a1pA1 TYR 90 HB2 -0.52 0.03 0.13 -0.04 3.06 2.67 3a1pA1 TYR 90 HB3 -0.21 -0.10 0.03 -0.04 2.98 2.66 3a1pA1 TYR 90 HD2 0.08 -0.04 0.03 -0.04 7.15 7.18 3a1pA1 TYR 90 HE2 0.09 0.06 -0.08 -0.04 6.85 6.89 3a1pA1 TYR 91 H 0.42 0.20 0.18 -0.55 8.29 8.54 3a1pA1 TYR 91 HA 0.04 0.09 0.33 -0.75 4.56 4.26 3a1pA1 TYR 91 HB2 0.14 -0.01 0.16 -0.04 3.06 3.31 3a1pA1 TYR 91 HB3 0.09 0.04 -0.03 -0.04 2.98 3.05 3a1pA1 TYR 91 HD2 0.06 0.02 0.03 -0.04 7.15 7.23 3a1pA1 TYR 91 HE2 0.04 0.07 -0.05 -0.04 6.85 6.87 3a1pA1 PHE 92 H 0.31 0.08 -0.20 -0.55 8.34 7.98 3a1pA1 PHE 92 HA 0.11 0.11 0.37 -0.75 4.62 4.45 3a1pA1 PHE 92 HB2 0.07 0.08 0.07 -0.04 3.15 3.32 3a1pA1 PHE 92 HB3 0.09 -0.04 0.08 -0.04 3.06 3.15 3a1pA1 PHE 92 HD2 0.04 0.01 -0.19 -0.04 7.28 7.10 3a1pA1 PHE 92 HE2 -0.18 0.03 -0.07 -0.04 7.38 7.13 3a1pA1 PHE 92 HZ 0.03 0.06 -0.04 -0.04 7.32 7.33 3a1pA1 ALA 93 H -0.59 0.21 -0.45 -0.55 8.40 7.02 3a1pA1 ALA 93 HA -0.12 0.12 0.46 -0.75 4.34 4.05 3a1pA1 ALA 93 HB3 -0.27 -0.00 0.05 -0.04 1.41 1.15 3a1pA1 LEU 94 H -0.06 0.22 -0.30 -0.55 8.37 7.69 3a1pA1 LEU 94 HA -0.08 0.14 0.68 -0.75 4.35 4.34 3a1pA1 LEU 94 HB2 -0.09 0.02 0.02 -0.04 1.64 1.54 3a1pA1 LEU 94 HB3 -0.11 -0.05 -0.07 -0.04 1.64 1.36 3a1pA1 LEU 94 HG -0.06 0.04 -0.20 -0.04 1.64 1.38 3a1pA1 LEU 94 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.63 3a1pA1 LEU 94 HD23 -0.33 0.02 -0.18 -0.04 0.89 0.36 3a1pA1 ILE 95 H 0.01 0.47 0.05 -0.55 8.25 8.23 3a1pA1 ILE 95 HA -0.01 -0.05 0.30 -0.75 4.18 3.66 3a1pA1 ILE 95 HB 0.09 0.01 0.06 -0.04 1.89 2.01 3a1pA1 ILE 95 HG12 -0.01 -0.09 -0.25 -0.04 1.49 1.11 3a1pA1 ILE 95 HG13 -0.00 0.07 -0.03 -0.04 1.21 1.20 3a1pA1 ILE 95 HG23 0.04 0.00 -0.24 -0.04 0.93 0.70 3a1pA1 ILE 95 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 3a1pA1 GLY 96 H -0.00 0.59 0.28 -0.55 8.43 8.74 3a1pA1 GLY 96 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 3a1pA1 GLY 96 HA3 0.02 0.13 0.72 -0.51 4.01 4.38 3a1pA1 LEU 97 H -0.01 0.46 -0.23 -0.55 8.37 8.05 3a1pA1 LEU 97 HA 0.00 0.13 0.47 -0.75 4.35 4.20 3a1pA1 LEU 97 HB2 -0.04 -0.03 0.06 -0.04 1.64 1.59 3a1pA1 LEU 97 HB3 -0.01 0.01 -0.08 -0.04 1.64 1.51 3a1pA1 LEU 97 HG -0.02 0.15 -0.06 -0.04 1.64 1.66 3a1pA1 LEU 97 HD13 -0.07 -0.04 -0.03 -0.04 0.93 0.75 3a1pA1 LEU 97 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 3a1pA1 PRO 98 HA -0.11 0.18 0.78 -0.51 4.44 4.78 3a1pA1 PRO 98 HB2 -0.22 -0.03 0.07 -0.04 2.28 2.05 3a1pA1 PRO 98 HB3 -0.05 0.02 0.18 -0.04 2.02 2.13 3a1pA1 PRO 98 HG2 0.24 -0.07 0.24 -0.04 2.03 2.40 3a1pA1 PRO 98 HG3 0.14 0.03 0.17 -0.04 2.03 2.33 3a1pA1 PRO 98 HD2 0.04 0.21 0.26 -0.04 3.68 4.15 3a1pA1 PRO 98 HD3 0.02 0.15 0.26 -0.04 3.65 4.04 3a1pA1 VAL 99 H -0.24 0.51 0.20 -0.55 8.24 8.16 3a1pA1 VAL 99 HA -0.08 0.29 1.01 -0.75 4.13 4.59 3a1pA1 VAL 99 HB -0.16 -0.16 -0.08 -0.04 2.12 1.68 3a1pA1 VAL 99 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.65 3a1pA1 VAL 99 HG23 -0.05 0.02 -0.29 -0.04 0.95 0.58 3a1pA1 TYR 100 H -0.04 0.79 0.43 -0.55 8.29 8.92 3a1pA1 TYR 100 HA -0.09 0.30 1.16 -0.75 4.56 5.17 3a1pA1 TYR 100 HB2 -0.56 0.01 -0.01 -0.04 3.06 2.46 3a1pA1 TYR 100 HB3 0.00 -0.14 -0.22 -0.04 2.98 2.58 3a1pA1 TYR 100 HD2 -0.21 0.04 -0.49 -0.04 7.15 6.45 3a1pA1 TYR 100 HE2 -0.05 0.06 -0.11 -0.04 6.85 6.70 3a1pA1 VAL 101 H 0.10 0.72 0.25 -0.55 8.24 8.76 3a1pA1 VAL 101 HA 0.15 0.34 0.95 -0.75 4.13 4.83 3a1pA1 VAL 101 HB 0.04 0.02 0.16 -0.04 2.12 2.30 3a1pA1 VAL 101 HG13 0.11 0.02 -0.02 -0.04 0.97 1.04 3a1pA1 VAL 101 HG23 0.13 0.01 -0.12 -0.04 0.95 0.93 3a1pA1 GLU 102 H 0.13 0.22 0.12 -0.55 8.60 8.52 3a1pA1 GLU 102 HA 0.08 0.03 0.33 -0.75 4.29 3.98 3a1pA1 GLU 102 HB2 0.06 0.16 0.02 -0.04 2.09 2.28 3a1pA1 GLU 102 HB3 0.05 0.00 0.19 -0.04 1.99 2.19 3a1pA1 GLU 102 HG2 0.07 -0.04 -0.10 -0.04 2.34 2.23 3a1pA1 GLU 102 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 3a1pA1 GLY 103 H 0.18 0.05 -0.24 -0.55 8.43 7.87 3a1pA1 GLY 103 HA2 0.11 -0.01 0.21 -0.51 4.01 3.81 3a1pA1 GLY 103 HA3 0.07 0.09 0.37 -0.51 4.01 4.03 3a1pA1 ARG 104 H 0.17 0.38 -0.48 -0.55 8.46 7.97 3a1pA1 ARG 104 HA 0.17 0.16 0.98 -0.75 4.34 4.89 3a1pA1 ARG 104 HB2 0.05 0.12 0.06 -0.04 1.90 2.09 3a1pA1 ARG 104 HB3 0.02 0.03 -0.04 -0.04 1.80 1.77 3a1pA1 ARG 104 HG2 0.04 -0.04 0.00 -0.04 1.67 1.64 3a1pA1 ARG 104 HG3 0.07 0.04 -0.31 -0.04 1.67 1.43 3a1pA1 ARG 104 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 3a1pA1 ARG 104 HD3 0.03 0.07 0.00 -0.04 3.22 3.28 3a1pA1 GLN 105 H -0.03 0.13 0.14 -0.55 8.47 8.16 3a1pA1 GLN 105 HA -0.76 0.18 0.59 -0.75 4.36 3.61 3a1pA1 GLN 105 HB2 -0.52 -0.00 0.10 -0.04 2.15 1.68 3a1pA1 GLN 105 HB3 -0.20 -0.04 0.16 -0.04 2.02 1.90 3a1pA1 GLN 105 HG2 -0.26 -0.04 -0.18 -0.04 2.40 1.89 3a1pA1 GLN 105 HG3 -0.53 0.05 0.16 -0.04 2.39 2.03 3a1pA1 GLN 105 HE21 -0.10 -0.02 0.02 -0.04 6.97 6.83 3a1pA1 GLN 105 HE22 -0.17 0.21 0.03 -0.04 7.69 7.72 3a1pA1 VAL 106 H -0.31 0.54 0.47 -0.55 8.24 8.40 3a1pA1 VAL 106 HA -0.17 0.20 1.01 -0.75 4.13 4.42 3a1pA1 VAL 106 HB -0.29 -0.03 0.06 -0.04 2.12 1.83 3a1pA1 VAL 106 HG13 -0.12 0.03 -0.06 -0.04 0.97 0.78 3a1pA1 VAL 106 HG23 -0.34 0.02 -0.20 -0.04 0.95 0.39 3a1pA1 GLY 107 H -0.26 0.22 0.29 -0.55 8.43 8.14 3a1pA1 GLY 107 HA2 -0.15 0.14 0.64 -0.51 4.01 4.13 3a1pA1 GLY 107 HA3 -0.17 -0.02 0.21 -0.51 4.01 3.52 3a1pA1 GLU 108 H -0.09 0.37 0.24 -0.55 8.60 8.57 3a1pA1 GLU 108 HA -0.08 0.23 0.80 -0.75 4.29 4.48 3a1pA1 GLU 108 HB2 -0.07 0.00 -0.24 -0.04 2.09 1.74 3a1pA1 GLU 108 HB3 -0.05 -0.00 0.00 -0.04 1.99 1.90 3a1pA1 GLU 108 HG2 -0.03 0.06 -0.30 -0.04 2.34 2.03 3a1pA1 GLU 108 HG3 -0.04 0.14 -0.14 -0.04 2.34 2.26 3a1pA1 VAL 109 H -0.04 0.67 0.16 -0.55 8.24 8.47 3a1pA1 VAL 109 HA -0.03 0.11 0.66 -0.75 4.13 4.12 3a1pA1 VAL 109 HB -0.03 -0.02 0.25 -0.04 2.12 2.28 3a1pA1 VAL 109 HG13 -0.05 -0.03 -0.16 -0.04 0.97 0.69 3a1pA1 VAL 109 HG23 -0.04 0.04 -0.07 -0.04 0.95 0.84 3a1pA1 VAL 110 H -0.02 0.60 0.48 -0.55 8.24 8.76 3a1pA1 VAL 110 HA -0.00 0.19 1.00 -0.75 4.13 4.57 3a1pA1 VAL 110 HB 0.00 -0.03 0.08 -0.04 2.12 2.13 3a1pA1 VAL 110 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.89 3a1pA1 VAL 110 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.80 3a1pA1 ASP 111 H -0.02 0.33 0.29 -0.55 8.40 8.46 3a1pA1 ASP 111 HA 0.01 0.08 0.40 -0.75 4.63 4.37 3a1pA1 ASP 111 HB2 0.02 0.25 -0.12 -0.04 2.71 2.82 3a1pA1 ASP 111 HB3 0.01 -0.06 -0.13 -0.04 2.70 2.48 3a1pA1 ILE 112 H 0.01 0.27 0.17 -0.55 8.25 8.15 3a1pA1 ILE 112 HA -0.11 0.32 0.97 -0.75 4.18 4.61 3a1pA1 ILE 112 HB -0.71 -0.04 0.04 -0.04 1.89 1.14 3a1pA1 ILE 112 HG12 -0.22 0.05 -0.13 -0.04 1.49 1.15 3a1pA1 ILE 112 HG13 -0.19 -0.09 -0.55 -0.04 1.21 0.34 3a1pA1 ILE 112 HG23 -0.53 -0.01 -0.28 -0.04 0.93 0.08 3a1pA1 ILE 112 HD13 -0.42 -0.01 -0.09 -0.04 0.88 0.32 3a1pA1 LEU 113 H -0.03 0.72 0.30 -0.55 8.37 8.82 3a1pA1 LEU 113 HA 0.08 0.17 0.91 -0.75 4.35 4.75 3a1pA1 LEU 113 HB2 0.03 0.04 -0.03 -0.04 1.64 1.63 3a1pA1 LEU 113 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 3a1pA1 LEU 113 HG 0.04 -0.03 -0.43 -0.04 1.64 1.18 3a1pA1 LEU 113 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 3a1pA1 LEU 113 HD23 0.02 0.00 -0.09 -0.04 0.89 0.79 3a1pA1 ASP 114 H 0.13 0.23 0.16 -0.55 8.40 8.36 3a1pA1 ASP 114 HA 0.14 0.09 0.71 -0.75 4.63 4.82 3a1pA1 ASP 114 HB2 0.17 0.03 0.11 -0.04 2.71 2.98 3a1pA1 ASP 114 HB3 0.08 0.03 0.23 -0.04 2.70 3.00 3a1pA1 ALA 115 H 0.05 0.62 0.30 -0.55 8.40 8.82 3a1pA1 ALA 115 HA 0.03 0.16 0.53 -0.75 4.34 4.30 3a1pA1 ALA 115 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 3a1pA1 GLY 116 H 0.04 0.06 -0.56 -0.55 8.43 7.43 3a1pA1 GLY 116 HA2 0.03 0.03 0.28 -0.51 4.01 3.84 3a1pA1 GLY 116 HA3 0.02 0.11 0.52 -0.51 4.01 4.15 3a1pA1 ALA 117 H 0.02 0.32 -0.00 -0.55 8.40 8.19 3a1pA1 ALA 117 HA 0.01 0.11 0.56 -0.75 4.34 4.27 3a1pA1 ALA 117 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 3a1pA1 GLN 118 H 0.02 0.08 -0.20 -0.55 8.47 7.83 3a1pA1 GLN 118 HA 0.02 0.26 0.83 -0.75 4.36 4.71 3a1pA1 GLN 118 HB2 0.00 -0.01 -0.09 -0.04 2.15 2.02 3a1pA1 GLN 118 HB3 -0.01 -0.10 0.11 -0.04 2.02 1.97 3a1pA1 GLN 118 HG2 -0.01 0.13 -0.19 -0.04 2.40 2.30 3a1pA1 GLN 118 HG3 0.00 -0.09 -0.32 -0.04 2.39 1.94 3a1pA1 GLN 118 HE21 -0.02 0.02 -0.08 -0.04 6.97 6.84 3a1pA1 GLN 118 HE22 -0.02 0.06 -0.09 -0.04 7.69 7.61 3a1pA1 ASP 119 H 0.01 0.14 0.22 -0.55 8.40 8.22 3a1pA1 ASP 119 HA 0.04 0.20 0.97 -0.75 4.63 5.09 3a1pA1 ASP 119 HB2 -0.01 -0.04 0.11 -0.04 2.71 2.73 3a1pA1 ASP 119 HB3 -0.09 0.04 -0.03 -0.04 2.70 2.58 3a1pA1 VAL 120 H -0.01 0.76 0.32 -0.55 8.24 8.76 3a1pA1 VAL 120 HA -0.02 0.20 1.14 -0.75 4.13 4.70 3a1pA1 VAL 120 HB 0.00 -0.04 0.11 -0.04 2.12 2.15 3a1pA1 VAL 120 HG13 0.01 0.03 -0.28 -0.04 0.97 0.68 3a1pA1 VAL 120 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 3a1pA1 LEU 121 H -0.03 0.64 0.29 -0.55 8.37 8.73 3a1pA1 LEU 121 HA -0.07 0.10 0.67 -0.75 4.35 4.30 3a1pA1 LEU 121 HB2 0.01 -0.00 0.09 -0.04 1.64 1.69 3a1pA1 LEU 121 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.55 3a1pA1 LEU 121 HG -0.05 -0.03 0.01 -0.04 1.64 1.52 3a1pA1 LEU 121 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.77 3a1pA1 LEU 121 HD23 -0.11 -0.00 -0.10 -0.04 0.89 0.63 3a1pA1 ILE 122 H -0.03 0.68 0.41 -0.55 8.25 8.77 3a1pA1 ILE 122 HA 0.02 0.23 0.82 -0.75 4.18 4.50 3a1pA1 ILE 122 HB -0.00 -0.14 0.16 -0.04 1.89 1.87 3a1pA1 ILE 122 HG12 -0.01 0.06 -0.24 -0.04 1.49 1.26 3a1pA1 ILE 122 HG13 0.01 -0.04 -0.19 -0.04 1.21 0.95 3a1pA1 ILE 122 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 3a1pA1 ILE 122 HD13 0.01 0.01 -0.22 -0.04 0.88 0.64 3a1pA1 ILE 123 H 0.03 0.82 0.29 -0.55 8.25 8.84 3a1pA1 ILE 123 HA -0.02 0.19 1.06 -0.75 4.18 4.66 3a1pA1 ILE 123 HB 0.02 0.00 -0.01 -0.04 1.89 1.87 3a1pA1 ILE 123 HG12 -0.00 -0.00 -0.33 -0.04 1.49 1.11 3a1pA1 ILE 123 HG13 0.04 -0.02 -0.48 -0.04 1.21 0.71 3a1pA1 ILE 123 HG23 -0.10 0.00 -0.31 -0.04 0.93 0.48 3a1pA1 ILE 123 HD13 0.13 -0.00 -0.25 -0.04 0.88 0.72 3a1pA1 ARG 124 H -0.04 0.79 0.38 -0.55 8.46 9.03 3a1pA1 ARG 124 HA -0.04 0.14 0.89 -0.75 4.34 4.58 3a1pA1 ARG 124 HB2 -0.02 -0.08 0.04 -0.04 1.90 1.80 3a1pA1 ARG 124 HB3 -0.04 -0.00 0.14 -0.04 1.80 1.85 3a1pA1 ARG 124 HG2 -0.02 -0.08 -0.00 -0.04 1.67 1.53 3a1pA1 ARG 124 HG3 -0.04 0.32 -0.12 -0.04 1.67 1.79 3a1pA1 ARG 124 HD2 -0.03 -0.02 0.12 -0.04 3.22 3.25 3a1pA1 ARG 124 HD3 -0.02 -0.11 0.01 -0.04 3.22 3.06 3a1pA1 GLY 125 H -0.06 0.22 0.10 -0.55 8.43 8.15 3a1pA1 GLY 125 HA2 -0.12 0.20 0.52 -0.51 4.01 4.09 3a1pA1 GLY 125 HA3 -0.08 0.14 0.07 -0.51 4.01 3.63 3a1pA1 VAL 126 H -0.10 0.42 0.15 -0.55 8.24 8.15 3a1pA1 VAL 126 HA -0.06 0.15 0.77 -0.75 4.13 4.25 3a1pA1 VAL 126 HB -0.07 -0.06 -0.00 -0.04 2.12 1.94 3a1pA1 VAL 126 HG13 -0.09 0.03 -0.26 -0.04 0.97 0.61 3a1pA1 VAL 126 HG23 -0.12 0.01 -0.31 -0.04 0.95 0.48 3a1pA1 GLY 127 H -0.04 0.14 0.05 -0.55 8.43 8.03 3a1pA1 GLY 127 HA2 -0.03 0.02 0.42 -0.51 4.01 3.90 3a1pA1 GLY 127 HA3 -0.04 0.20 0.67 -0.51 4.01 4.33 3a1pA1 GLU 128 H -0.02 0.17 0.14 -0.55 8.60 8.34 3a1pA1 GLU 128 HA -0.02 0.08 0.29 -0.75 4.29 3.89 3a1pA1 GLU 128 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.11 3a1pA1 GLU 128 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 3a1pA1 GLU 128 HG2 -0.02 -0.04 0.12 -0.04 2.34 2.36 3a1pA1 GLU 128 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 3a1pA1 ARG 129 H -0.03 0.03 -0.29 -0.55 8.46 7.62 3a1pA1 ARG 129 HA -0.02 0.13 0.50 -0.75 4.34 4.20 3a1pA1 ARG 129 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 3a1pA1 ARG 129 HB3 -0.03 0.00 0.05 -0.04 1.80 1.78 3a1pA1 ARG 129 HG2 -0.03 0.05 -0.22 -0.04 1.67 1.43 3a1pA1 ARG 129 HG3 -0.02 0.01 0.05 -0.04 1.67 1.68 3a1pA1 ARG 129 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 3a1pA1 ARG 129 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 3a1pA1 LEU 130 H -0.04 0.20 -0.13 -0.55 8.37 7.85 3a1pA1 LEU 130 HA -0.04 0.19 0.85 -0.75 4.35 4.59 3a1pA1 LEU 130 HB2 -0.08 0.22 0.11 -0.04 1.64 1.85 3a1pA1 LEU 130 HB3 -0.09 -0.02 0.11 -0.04 1.64 1.59 3a1pA1 LEU 130 HG -0.06 -0.12 -0.05 -0.04 1.64 1.37 3a1pA1 LEU 130 HD13 -0.12 0.03 0.11 -0.04 0.93 0.91 3a1pA1 LEU 130 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.76 3a1pA1 ARG 131 H -0.04 0.77 -0.21 -0.55 8.46 8.43 3a1pA1 ARG 131 HA -0.04 0.25 -0.03 -0.75 4.34 3.76 3a1pA1 ARG 131 HB2 -0.03 -0.17 -0.26 -0.04 1.90 1.39 3a1pA1 ARG 131 HB3 -0.03 -0.01 -0.20 -0.04 1.80 1.53 3a1pA1 ARG 131 HG2 -0.02 0.05 -0.21 -0.04 1.67 1.44 3a1pA1 ARG 131 HG3 -0.03 0.03 -0.02 -0.04 1.67 1.61 3a1pA1 ARG 131 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.08 3a1pA1 ARG 131 HD3 -0.02 -0.11 -0.12 -0.04 3.22 2.92 3a1pA1 ASP 132 H -0.02 0.11 -0.66 -0.55 8.40 7.28 3a1pA1 ASP 132 HA -0.02 0.25 0.92 -0.75 4.63 5.03 3a1pA1 ASP 132 HB2 -0.01 0.04 0.00 -0.04 2.71 2.69 3a1pA1 ASP 132 HB3 -0.01 -0.03 0.16 -0.04 2.70 2.77 3a1pA1 ARG 133 H -0.03 0.47 -0.21 -0.55 8.46 8.14 3a1pA1 ARG 133 HA -0.01 0.07 0.72 -0.75 4.34 4.37 3a1pA1 ARG 133 HB2 -0.03 0.10 0.08 -0.04 1.90 2.02 3a1pA1 ARG 133 HB3 -0.01 -0.12 0.17 -0.04 1.80 1.81 3a1pA1 ARG 133 HG2 -0.03 -0.02 0.06 -0.04 1.67 1.64 3a1pA1 ARG 133 HG3 -0.03 -0.05 0.09 -0.04 1.67 1.65 3a1pA1 ARG 133 HD2 -0.01 -0.04 0.05 -0.04 3.22 3.18 3a1pA1 ARG 133 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 3a1pA1 ALA 134 H 0.00 0.06 0.12 -0.55 8.40 8.03 3a1pA1 ALA 134 HA 0.00 0.07 0.50 -0.75 4.34 4.16 3a1pA1 ALA 134 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 3a1pA1 GLU 135 H 0.01 0.03 0.15 -0.55 8.60 8.24 3a1pA1 GLU 135 HA 0.00 0.22 0.57 -0.75 4.29 4.33 3a1pA1 GLU 135 HB2 0.01 -0.06 0.01 -0.04 2.09 2.01 3a1pA1 GLU 135 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.95 3a1pA1 GLU 135 HG2 -0.00 0.07 -0.01 -0.04 2.34 2.36 3a1pA1 GLU 135 HG3 0.00 -0.05 0.09 -0.04 2.34 2.35 3a1pA1 ARG 136 H 0.03 0.52 0.34 -0.55 8.46 8.80 3a1pA1 ARG 136 HA 0.10 0.16 0.88 -0.75 4.34 4.72 3a1pA1 ARG 136 HB2 0.12 -0.06 0.06 -0.04 1.90 1.98 3a1pA1 ARG 136 HB3 0.44 0.03 -0.03 -0.04 1.80 2.19 3a1pA1 ARG 136 HG2 0.17 -0.01 -0.07 -0.04 1.67 1.72 3a1pA1 ARG 136 HG3 0.04 0.15 -0.22 -0.04 1.67 1.60 3a1pA1 ARG 136 HD2 -0.22 -0.03 -0.11 -0.04 3.22 2.83 3a1pA1 ARG 136 HD3 -0.13 -0.07 -0.07 -0.04 3.22 2.91 3a1pA1 LEU 137 H 0.08 0.23 0.18 -0.55 8.37 8.31 3a1pA1 LEU 137 HA 0.05 0.44 1.12 -0.75 4.35 5.21 3a1pA1 LEU 137 HB2 0.03 -0.00 0.07 -0.04 1.64 1.70 3a1pA1 LEU 137 HB3 0.02 -0.05 -0.07 -0.04 1.64 1.50 3a1pA1 LEU 137 HG 0.02 0.03 -0.15 -0.04 1.64 1.50 3a1pA1 LEU 137 HD13 0.03 -0.05 -0.46 -0.04 0.93 0.41 3a1pA1 LEU 137 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 3a1pA1 VAL 138 H 0.03 0.49 0.21 -0.55 8.24 8.42 3a1pA1 VAL 138 HA 0.03 0.20 0.79 -0.75 4.13 4.40 3a1pA1 VAL 138 HB 0.07 -0.06 -0.07 -0.04 2.12 2.02 3a1pA1 VAL 138 HG13 0.08 0.04 -0.21 -0.04 0.97 0.83 3a1pA1 VAL 138 HG23 0.09 -0.01 -0.41 -0.04 0.95 0.59 3a1pA1 PRO 139 HA -0.02 0.11 0.57 -0.51 4.44 4.58 3a1pA1 PRO 139 HB2 -0.10 -0.04 0.07 -0.04 2.28 2.17 3a1pA1 PRO 139 HB3 -0.03 0.01 0.05 -0.04 2.02 2.01 3a1pA1 PRO 139 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 3a1pA1 PRO 139 HG3 0.01 0.04 0.00 -0.04 2.03 2.04 3a1pA1 PRO 139 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 3a1pA1 PRO 139 HD3 0.04 0.20 0.13 -0.04 3.65 3.98 3a1pA1 LEU 140 H -0.04 0.68 0.46 -0.55 8.37 8.93 3a1pA1 LEU 140 HA -0.05 0.10 0.42 -0.75 4.35 4.06 3a1pA1 LEU 140 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.60 3a1pA1 LEU 140 HB3 -0.02 -0.12 0.22 -0.04 1.64 1.68 3a1pA1 LEU 140 HG 0.01 0.07 -0.24 -0.04 1.64 1.43 3a1pA1 LEU 140 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 3a1pA1 LEU 140 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 3a1pA1 GLN 141 H -0.04 -0.02 -0.02 -0.55 8.47 7.84 3a1pA1 GLN 141 HA -0.04 0.20 0.46 -0.75 4.36 4.22 3a1pA1 GLN 141 HB2 -0.03 -0.08 0.04 -0.04 2.15 2.04 3a1pA1 GLN 141 HB3 -0.03 0.05 0.13 -0.04 2.02 2.13 3a1pA1 GLN 141 HG2 -0.01 0.07 0.07 -0.04 2.40 2.49 3a1pA1 GLN 141 HG3 -0.00 0.10 0.04 -0.04 2.39 2.48 3a1pA1 GLN 141 HE21 0.03 -0.09 0.07 -0.04 6.97 6.94 3a1pA1 GLN 141 HE22 0.03 0.14 0.02 -0.04 7.69 7.84 3a1pA1 ALA 142 H -0.18 0.25 -0.77 -0.55 8.40 7.15 3a1pA1 ALA 142 HA -0.24 0.05 0.43 -0.75 4.34 3.83 3a1pA1 ALA 142 HB3 -0.85 -0.01 0.05 -0.04 1.41 0.56 3a1pA1 PRO 143 HA -0.07 0.18 0.50 -0.51 4.44 4.54 3a1pA1 PRO 143 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 3a1pA1 PRO 143 HB3 -0.03 0.04 0.15 -0.04 2.02 2.14 3a1pA1 PRO 143 HG2 0.07 -0.01 0.08 -0.04 2.03 2.13 3a1pA1 PRO 143 HG3 0.02 0.03 0.10 -0.04 2.03 2.13 3a1pA1 PRO 143 HD2 -0.19 0.02 0.24 -0.04 3.68 3.71 3a1pA1 PRO 143 HD3 -0.09 0.17 0.23 -0.04 3.65 3.93 3a1pA1 TYR 144 H -0.57 0.04 -0.31 -0.55 8.29 6.90 3a1pA1 TYR 144 HA 0.01 0.17 0.63 -0.75 4.56 4.61 3a1pA1 TYR 144 HB2 -0.01 -0.01 0.21 -0.04 3.06 3.21 3a1pA1 TYR 144 HB3 -0.01 0.00 0.07 -0.04 2.98 3.00 3a1pA1 TYR 144 HD2 -0.03 -0.03 -0.12 -0.04 7.15 6.93 3a1pA1 TYR 144 HE2 -0.07 0.00 -0.02 -0.04 6.85 6.72 3a1pA1 VAL 145 H -0.16 0.49 -0.51 -0.55 8.24 7.51 3a1pA1 VAL 145 HA 0.07 0.21 1.06 -0.75 4.13 4.72 3a1pA1 VAL 145 HB -0.13 0.24 0.11 -0.04 2.12 2.30 3a1pA1 VAL 145 HG13 -0.01 -0.05 -0.16 -0.04 0.97 0.71 3a1pA1 VAL 145 HG23 -0.07 -0.04 -0.16 -0.04 0.95 0.63 3a1pA1 ARG 146 H 0.08 0.73 0.37 -0.55 8.46 9.09 3a1pA1 ARG 146 HA 0.02 0.22 0.99 -0.75 4.34 4.81 3a1pA1 ARG 146 HB2 0.08 -0.10 0.03 -0.04 1.90 1.87 3a1pA1 ARG 146 HB3 0.02 0.01 -0.05 -0.04 1.80 1.74 3a1pA1 ARG 146 HG2 0.02 0.12 -0.15 -0.04 1.67 1.62 3a1pA1 ARG 146 HG3 0.05 -0.01 -0.38 -0.04 1.67 1.29 3a1pA1 ARG 146 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 3a1pA1 ARG 146 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 3a1pA1 VAL 147 H 0.00 0.21 0.16 -0.55 8.24 8.06 3a1pA1 VAL 147 HA -0.05 0.18 1.07 -0.75 4.13 4.58 3a1pA1 VAL 147 HB -0.17 -0.03 0.10 -0.04 2.12 1.98 3a1pA1 VAL 147 HG13 -0.64 0.01 -0.14 -0.04 0.97 0.16 3a1pA1 VAL 147 HG23 -0.21 0.00 -0.12 -0.04 0.95 0.58 3a1pA1 GLU 148 H 0.01 0.76 0.35 -0.55 8.60 9.17 3a1pA1 GLU 148 HA 0.01 0.13 0.81 -0.75 4.29 4.49 3a1pA1 GLU 148 HB2 0.05 -0.03 -0.20 -0.04 2.09 1.86 3a1pA1 GLU 148 HB3 0.11 0.06 -0.13 -0.04 1.99 1.98 3a1pA1 GLU 148 HG2 0.02 0.06 0.00 -0.04 2.34 2.38 3a1pA1 GLU 148 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 3a1pA1 GLU 149 H 0.02 0.13 0.11 -0.55 8.60 8.31 3a1pA1 GLU 149 HA 0.02 0.07 0.56 -0.75 4.29 4.18 3a1pA1 GLU 149 HB2 0.02 -0.01 0.20 -0.04 2.09 2.25 3a1pA1 GLU 149 HB3 0.03 0.04 0.06 -0.04 1.99 2.07 3a1pA1 GLU 149 HG2 0.04 0.03 0.03 -0.04 2.34 2.41 3a1pA1 GLU 149 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 3a1pA1 GLY 150 H 0.00 0.21 0.25 -0.55 8.43 8.34 3a1pA1 GLY 150 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 3a1pA1 GLY 150 HA3 0.02 0.10 0.55 -0.51 4.01 4.18 3a1pA1 SER 151 H 0.01 0.39 -0.22 -0.55 8.46 8.09 3a1pA1 SER 151 HA 0.04 0.18 0.46 -0.75 4.49 4.41 3a1pA1 SER 151 HB2 0.08 0.01 0.05 -0.04 3.95 4.05 3a1pA1 SER 151 HB3 0.08 0.17 -0.15 -0.04 3.93 3.99 3a1pA1 ILE 152 H -0.02 0.62 0.34 -0.55 8.25 8.64 3a1pA1 ILE 152 HA 0.03 0.24 1.07 -0.75 4.18 4.76 3a1pA1 ILE 152 HB -0.03 -0.01 0.03 -0.04 1.89 1.83 3a1pA1 ILE 152 HG12 -0.09 0.03 0.01 -0.04 1.49 1.40 3a1pA1 ILE 152 HG13 -0.06 -0.03 -0.35 -0.04 1.21 0.73 3a1pA1 ILE 152 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 3a1pA1 ILE 152 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 3a1pA1 HIS 153 H 0.16 0.78 0.38 -0.55 8.41 9.19 3a1pA1 HIS 153 HA 0.14 0.22 1.11 -0.75 4.63 5.34 3a1pA1 HIS 153 HB2 0.03 -0.01 0.05 -0.04 3.26 3.29 3a1pA1 HIS 153 HB3 0.07 -0.01 -0.04 -0.04 3.20 3.17 3a1pA1 HIS 153 HD2 -0.01 0.05 -0.40 -0.04 6.97 6.57 3a1pA1 HIS 153 HE1 -0.40 0.00 -0.16 -0.04 7.75 7.15 3a1pA1 VAL 154 H 0.19 0.79 0.42 -0.55 8.24 9.09 3a1pA1 VAL 154 HA 0.18 0.38 1.17 -0.75 4.13 5.10 3a1pA1 VAL 154 HB 0.33 -0.03 0.01 -0.04 2.12 2.39 3a1pA1 VAL 154 HG13 0.17 -0.00 -0.22 -0.04 0.97 0.87 3a1pA1 VAL 154 HG23 0.19 -0.01 -0.27 -0.04 0.95 0.83 3a1pA1 ASP 155 H 0.19 0.65 0.19 -0.55 8.40 8.88 3a1pA1 ASP 155 HA 0.08 0.07 0.79 -0.75 4.63 4.82 3a1pA1 ASP 155 HB2 0.09 -0.02 0.25 -0.04 2.71 3.00 3a1pA1 ASP 155 HB3 0.04 0.00 0.09 -0.04 2.70 2.79 3a1pA1 PRO 156 HA -0.30 -0.06 0.36 -0.51 4.44 3.92 3a1pA1 PRO 156 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.20 3a1pA1 PRO 156 HB3 0.10 0.00 0.03 -0.04 2.02 2.11 3a1pA1 PRO 156 HG2 0.05 0.02 0.06 -0.04 2.03 2.11 3a1pA1 PRO 156 HG3 0.17 0.04 0.04 -0.04 2.03 2.24 3a1pA1 PRO 156 HD2 0.08 0.03 0.22 -0.04 3.68 3.98 3a1pA1 PRO 156 HD3 0.20 0.28 0.01 -0.04 3.65 4.09 3a1pA1 ILE 157 H -0.49 0.04 0.20 -0.55 8.25 7.46 3a1pA1 ILE 157 HA -0.17 0.14 0.60 -0.75 4.18 4.00 3a1pA1 ILE 157 HB -0.20 0.05 0.13 -0.04 1.89 1.83 3a1pA1 ILE 157 HG12 -0.52 -0.09 0.08 -0.04 1.49 0.92 3a1pA1 ILE 157 HG13 -0.23 0.05 -0.31 -0.04 1.21 0.68 3a1pA1 ILE 157 HG23 -0.53 0.01 0.08 -0.04 0.93 0.45 3a1pA1 ILE 157 HD13 -0.21 0.00 -0.00 -0.04 0.88 0.62 3a1pA1 PRO 158 HA -0.05 0.02 0.42 -0.51 4.44 4.31 3a1pA1 PRO 158 HB2 -0.05 0.01 0.08 -0.04 2.28 2.29 3a1pA1 PRO 158 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 3a1pA1 PRO 158 HG2 -0.04 0.04 0.09 -0.04 2.03 2.07 3a1pA1 PRO 158 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 3a1pA1 PRO 158 HD2 -0.08 0.08 0.21 -0.04 3.68 3.85 3a1pA1 PRO 158 HD3 -0.08 0.17 0.24 -0.04 3.65 3.94 3a1pA1 GLY 159 H -0.04 0.15 0.06 -0.55 8.43 8.05 3a1pA1 GLY 159 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.71 3a1pA1 GLY 159 HA3 -0.05 0.18 0.58 -0.51 4.01 4.21 3a1pA1 LEU 160 H -0.16 0.49 -0.46 -0.55 8.37 7.69 3a1pA1 LEU 160 HA -0.17 0.06 0.34 -0.75 4.35 3.83 3a1pA1 LEU 160 HB2 -0.37 -0.00 0.09 -0.04 1.64 1.32 3a1pA1 LEU 160 HB3 -0.56 -0.08 0.10 -0.04 1.64 1.05 3a1pA1 LEU 160 HG -0.77 0.04 -0.20 -0.04 1.64 0.67 3a1pA1 LEU 160 HD13 -0.13 0.00 0.07 -0.04 0.93 0.83 3a1pA1 LEU 160 HD23 -0.54 -0.02 -0.05 -0.04 0.89 0.23 3a1pA1 PHE 161 H -0.13 0.12 -0.17 -0.55 8.34 7.62 3a1pA1 PHE 161 HA -0.01 0.17 0.68 -0.75 4.62 4.71 3a1pA1 PHE 161 HB2 -0.02 -0.02 0.14 -0.04 3.15 3.21 3a1pA1 PHE 161 HB3 -0.01 0.06 0.08 -0.04 3.06 3.14 3a1pA1 PHE 161 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.19 3a1pA1 PHE 161 HE2 0.01 0.02 -0.17 -0.04 7.38 7.19 3a1pA1 PHE 161 HZ 0.02 -0.01 -0.18 -0.04 7.32 7.11 3a1pA1 ASP 162 H 0.06 0.39 -0.39 -0.55 8.40 7.91 3a1pA1 ASP 162 HA 0.05 0.17 0.42 -0.75 4.63 4.52 3a1pA1 ASP 162 HB2 0.01 0.08 -0.08 -0.04 2.71 2.67 3a1pA1 ASP 162 HB3 0.02 0.00 0.02 -0.04 2.70 2.70