============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 10 0.900 -233.127 -16.991 104.900 -99.200 -91.000 HIS 15 0.900 -250.586 -21.428 100.025 -99.200 -91.000 PHE 23 1.000 -249.139 -20.705 94.835 -99.200 -91.000 PHE 26 1.000 -246.077 -10.834 100.090 -99.200 -91.000 TYR 55 0.840 -255.272 -7.726 105.554 -99.200 -91.000 PHE 56 1.000 -255.223 -12.796 112.519 -99.200 -91.000 TYR 62 0.840 -256.414 -31.670 104.395 -99.200 -91.000 PHE 63 1.000 -260.475 -35.018 110.222 -99.200 -91.000 PHE 76 1.000 -252.111 -28.183 118.076 -99.200 -91.000 TRP 93 1.040 -237.259 -30.242 110.129 -99.200 -91.000 TRP6 93 1.020 -236.795 -29.028 108.159 -99.200 -91.000 PHE 94 1.000 -237.380 -32.637 114.773 -99.200 -91.000 TYR 99 0.840 -247.637 -34.386 105.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2byeA2 GLY 1 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 2byeA2 GLY 1 HA3 -0.03 -0.14 0.27 -0.51 4.01 3.60 2byeA2 GLU 2 H -0.01 0.07 0.08 -0.55 8.60 8.20 2byeA2 GLU 2 HA -0.00 -0.01 0.32 -0.75 4.29 3.84 2byeA2 GLU 2 HB2 0.00 0.25 0.18 -0.04 2.09 2.48 2byeA2 GLU 2 HB3 0.00 -0.05 0.16 -0.04 1.99 2.06 2byeA2 GLU 2 HG2 -0.00 -0.03 -0.19 -0.04 2.34 2.08 2byeA2 GLU 2 HG3 0.00 0.00 -0.03 -0.04 2.34 2.27 2byeA2 GLU 3 H -0.01 0.07 -0.06 -0.55 8.60 8.06 2byeA2 GLU 3 HA 0.04 0.07 0.24 -0.75 4.29 3.88 2byeA2 GLU 3 HB2 0.03 0.00 0.18 -0.04 2.09 2.26 2byeA2 GLU 3 HB3 0.09 0.01 0.02 -0.04 1.99 2.07 2byeA2 GLU 3 HG2 -0.04 -0.08 0.04 -0.04 2.34 2.22 2byeA2 GLU 3 HG3 -0.06 0.02 0.01 -0.04 2.34 2.28 2byeA2 ARG 4 H 0.02 0.33 0.41 -0.55 8.46 8.67 2byeA2 ARG 4 HA 0.02 0.19 0.80 -0.75 4.34 4.59 2byeA2 ARG 4 HB2 0.01 0.05 -0.03 -0.04 1.90 1.88 2byeA2 ARG 4 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 2byeA2 ARG 4 HG2 0.01 0.08 -0.09 -0.04 1.67 1.63 2byeA2 ARG 4 HG3 0.01 -0.11 -0.69 -0.04 1.67 0.83 2byeA2 ARG 4 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.14 2byeA2 ARG 4 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.08 2byeA2 LYS 5 H 0.02 0.03 0.20 -0.55 8.42 8.12 2byeA2 LYS 5 HA 0.02 0.09 0.45 -0.75 4.32 4.12 2byeA2 LYS 5 HB2 0.01 0.23 -0.09 -0.04 1.87 1.98 2byeA2 LYS 5 HB3 0.01 -0.06 -0.00 -0.04 1.79 1.70 2byeA2 LYS 5 HG2 0.01 -0.05 -0.11 -0.04 1.46 1.27 2byeA2 LYS 5 HG3 0.01 0.01 0.11 -0.04 1.46 1.55 2byeA2 LYS 5 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 2byeA2 LYS 5 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 2byeA2 LYS 5 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2byeA2 LYS 5 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 2byeA2 CYS 6 H 0.02 0.23 0.26 -0.55 8.50 8.47 2byeA2 CYS 6 HA 0.02 0.17 0.97 -0.75 4.58 4.98 2byeA2 CYS 6 HB2 0.01 0.04 -0.09 -0.04 2.97 2.89 2byeA2 CYS 6 HB3 0.01 0.07 0.03 -0.04 2.97 3.04 2byeA2 LEU 7 H 0.02 0.10 0.18 -0.55 8.37 8.13 2byeA2 LEU 7 HA 0.03 -0.05 0.31 -0.75 4.35 3.89 2byeA2 LEU 7 HB2 0.01 0.30 -0.09 -0.04 1.64 1.82 2byeA2 LEU 7 HB3 0.01 0.11 0.29 -0.04 1.64 2.01 2byeA2 LEU 7 HG 0.01 -0.11 -0.07 -0.04 1.64 1.43 2byeA2 LEU 7 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 2byeA2 LEU 7 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2byeA2 GLN 8 H 0.05 -0.02 -0.30 -0.55 8.47 7.66 2byeA2 GLN 8 HA 0.07 0.12 0.37 -0.75 4.36 4.17 2byeA2 GLN 8 HB2 0.10 0.09 0.16 -0.04 2.15 2.46 2byeA2 GLN 8 HB3 0.27 0.02 -0.08 -0.04 2.02 2.19 2byeA2 GLN 8 HG2 0.10 0.05 -0.09 -0.04 2.40 2.41 2byeA2 GLN 8 HG3 0.15 -0.01 -0.11 -0.04 2.39 2.38 2byeA2 GLN 8 HE21 0.04 0.04 -0.10 -0.04 6.97 6.92 2byeA2 GLN 8 HE22 0.03 0.50 -0.41 -0.04 7.69 7.77 2byeA2 THR 9 H -0.04 0.35 0.17 -0.55 8.28 8.21 2byeA2 THR 9 HA 0.07 0.22 0.62 -0.75 4.39 4.54 2byeA2 THR 9 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 2byeA2 THR 9 HG23 0.01 0.09 0.01 -0.04 1.22 1.29 2byeA2 HIS 10 H 0.19 0.18 -0.03 -0.55 8.41 8.20 2byeA2 HIS 10 HA 0.03 0.20 0.94 -0.75 4.63 5.04 2byeA2 HIS 10 HB2 0.04 -0.05 -0.04 -0.04 3.26 3.17 2byeA2 HIS 10 HB3 0.04 0.08 -0.03 -0.04 3.20 3.24 2byeA2 HIS 10 HD2 0.02 0.04 -0.60 -0.04 6.97 6.38 2byeA2 HIS 10 HE1 0.02 0.01 -0.08 -0.04 7.75 7.66 2byeA2 ARG 11 H 0.07 0.16 0.11 -0.55 8.46 8.25 2byeA2 ARG 11 HA 0.08 0.28 0.70 -0.75 4.34 4.65 2byeA2 ARG 11 HB2 0.02 0.00 -0.02 -0.04 1.90 1.86 2byeA2 ARG 11 HB3 0.03 -0.02 -0.18 -0.04 1.80 1.59 2byeA2 ARG 11 HG2 -0.01 -0.09 -0.67 -0.04 1.67 0.86 2byeA2 ARG 11 HG3 0.05 -0.01 -1.04 -0.04 1.67 0.62 2byeA2 ARG 11 HD2 -0.00 -0.02 -0.14 -0.04 3.22 3.02 2byeA2 ARG 11 HD3 -0.02 -0.02 -0.14 -0.04 3.22 2.99 2byeA2 VAL 12 H 0.10 0.63 0.18 -0.55 8.24 8.59 2byeA2 VAL 12 HA 0.08 0.14 0.90 -0.75 4.13 4.49 2byeA2 VAL 12 HB 0.08 0.01 -0.15 -0.04 2.12 2.02 2byeA2 VAL 12 HG13 0.12 0.02 0.04 -0.04 0.97 1.11 2byeA2 VAL 12 HG23 0.08 -0.01 -0.17 -0.04 0.95 0.81 2byeA2 THR 13 H 0.07 0.17 0.08 -0.55 8.28 8.05 2byeA2 THR 13 HA 0.02 0.02 0.33 -0.75 4.39 4.00 2byeA2 THR 13 HB 0.10 -0.01 0.11 -0.04 4.32 4.48 2byeA2 THR 13 HG23 0.10 0.01 -0.25 -0.04 1.22 1.04 2byeA2 VAL 14 H 0.03 0.71 0.43 -0.55 8.24 8.86 2byeA2 VAL 14 HA 0.12 0.10 0.89 -0.75 4.13 4.49 2byeA2 VAL 14 HB 0.25 0.15 0.27 -0.04 2.12 2.74 2byeA2 VAL 14 HG13 0.08 -0.07 -0.07 -0.04 0.97 0.88 2byeA2 VAL 14 HG23 0.23 0.04 -0.02 -0.04 0.95 1.15 2byeA2 HIS 15 H 0.17 0.54 0.33 -0.55 8.41 8.91 2byeA2 HIS 15 HA 0.10 0.24 1.08 -0.75 4.63 5.28 2byeA2 HIS 15 HB2 0.01 0.20 0.16 -0.04 3.26 3.59 2byeA2 HIS 15 HB3 0.01 -0.00 0.19 -0.04 3.20 3.36 2byeA2 HIS 15 HD2 -0.00 -0.01 -0.18 -0.04 6.97 6.74 2byeA2 HIS 15 HE1 -0.37 -0.02 -0.03 -0.04 7.75 7.28 2byeA2 GLY 16 H 0.06 -0.08 0.05 -0.55 8.43 7.91 2byeA2 GLY 16 HA2 -0.02 -0.06 0.51 -0.51 4.01 3.93 2byeA2 GLY 16 HA3 0.01 0.34 0.92 -0.51 4.01 4.77 2byeA2 VAL 17 H 0.01 0.13 -0.22 -0.55 8.24 7.60 2byeA2 VAL 17 HA -0.06 0.03 0.26 -0.75 4.13 3.61 2byeA2 VAL 17 HB 0.17 0.01 0.11 -0.04 2.12 2.37 2byeA2 VAL 17 HG13 0.11 -0.03 -0.02 -0.04 0.97 0.99 2byeA2 VAL 17 HG23 -0.01 0.02 -0.28 -0.04 0.95 0.64 2byeA2 PRO 18 HA -0.09 0.15 0.60 -0.51 4.44 4.58 2byeA2 PRO 18 HB2 -0.04 -0.01 0.03 -0.04 2.28 2.22 2byeA2 PRO 18 HB3 -0.31 -0.01 0.11 -0.04 2.02 1.77 2byeA2 PRO 18 HG2 -0.04 0.04 0.01 -0.04 2.03 2.00 2byeA2 PRO 18 HG3 -0.17 0.03 0.08 -0.04 2.03 1.93 2byeA2 PRO 18 HD2 -0.01 0.09 0.24 -0.04 3.68 3.97 2byeA2 PRO 18 HD3 -0.26 0.12 0.17 -0.04 3.65 3.64 2byeA2 GLY 19 H 0.01 0.01 -0.12 -0.55 8.43 7.79 2byeA2 GLY 19 HA2 0.02 -0.05 0.24 -0.51 4.01 3.72 2byeA2 GLY 19 HA3 0.01 0.06 0.46 -0.51 4.01 4.03 2byeA2 PRO 20 HA -0.02 0.12 0.40 -0.51 4.44 4.43 2byeA2 PRO 20 HB2 -0.04 0.00 -0.05 -0.04 2.28 2.16 2byeA2 PRO 20 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 2byeA2 PRO 20 HG2 -0.05 -0.03 0.05 -0.04 2.03 1.96 2byeA2 PRO 20 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 2byeA2 PRO 20 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 2byeA2 PRO 20 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 2byeA2 GLU 21 H -0.07 -0.01 -0.24 -0.55 8.60 7.73 2byeA2 GLU 21 HA -0.13 0.07 0.43 -0.75 4.29 3.91 2byeA2 GLU 21 HB2 -0.18 -0.04 -0.28 -0.04 2.09 1.54 2byeA2 GLU 21 HB3 -0.30 0.08 -0.00 -0.04 1.99 1.72 2byeA2 GLU 21 HG2 -0.19 0.02 0.01 -0.04 2.34 2.14 2byeA2 GLU 21 HG3 -0.12 -0.04 0.00 -0.04 2.34 2.15 2byeA2 PRO 22 HA 0.01 0.19 0.44 -0.51 4.44 4.56 2byeA2 PRO 22 HB2 0.27 0.01 -0.04 -0.04 2.28 2.48 2byeA2 PRO 22 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 2byeA2 PRO 22 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 2byeA2 PRO 22 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 2byeA2 PRO 22 HD2 -0.48 0.08 0.23 -0.04 3.68 3.47 2byeA2 PRO 22 HD3 -0.18 0.12 0.25 -0.04 3.65 3.80 2byeA2 PHE 23 H -0.38 0.17 0.02 -0.55 8.34 7.59 2byeA2 PHE 23 HA -0.30 0.29 0.64 -0.75 4.62 4.49 2byeA2 PHE 23 HB2 -0.73 -0.02 -0.04 -0.04 3.15 2.32 2byeA2 PHE 23 HB3 -1.03 0.08 -0.01 -0.04 3.06 2.06 2byeA2 PHE 23 HD2 -0.15 -0.01 -0.15 -0.04 7.28 6.92 2byeA2 PHE 23 HE2 -0.05 -0.01 -0.01 -0.04 7.38 7.28 2byeA2 PHE 23 HZ -0.04 -0.01 0.01 -0.04 7.32 7.24 2byeA2 THR 24 H -0.12 0.64 0.28 -0.55 8.28 8.52 2byeA2 THR 24 HA -0.28 0.12 0.67 -0.75 4.39 4.15 2byeA2 THR 24 HB -0.27 0.01 -0.18 -0.04 4.32 3.84 2byeA2 THR 24 HG23 -0.36 0.01 -0.12 -0.04 1.22 0.71 2byeA2 VAL 25 H -0.35 0.22 0.15 -0.55 8.24 7.71 2byeA2 VAL 25 HA -0.14 0.20 0.84 -0.75 4.13 4.27 2byeA2 VAL 25 HB -0.10 0.03 -0.01 -0.04 2.12 1.99 2byeA2 VAL 25 HG13 0.01 -0.02 -0.61 -0.04 0.97 0.31 2byeA2 VAL 25 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.73 2byeA2 PHE 26 H 0.09 0.43 0.26 -0.55 8.34 8.57 2byeA2 PHE 26 HA -0.00 0.19 1.01 -0.75 4.62 5.06 2byeA2 PHE 26 HB2 0.01 -0.11 -0.13 -0.04 3.15 2.88 2byeA2 PHE 26 HB3 0.00 0.19 0.06 -0.04 3.06 3.26 2byeA2 PHE 26 HD2 -0.01 -0.02 0.04 -0.04 7.28 7.25 2byeA2 PHE 26 HE2 -0.04 -0.05 -0.01 -0.04 7.38 7.24 2byeA2 PHE 26 HZ -0.06 -0.10 0.01 -0.04 7.32 7.13 2byeA2 THR 27 H 0.14 0.18 0.15 -0.55 8.28 8.20 2byeA2 THR 27 HA 0.08 0.02 0.38 -0.75 4.39 4.12 2byeA2 THR 27 HB 0.05 0.06 -0.08 -0.04 4.32 4.31 2byeA2 THR 27 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.98 2byeA2 ILE 28 H 0.09 0.42 0.10 -0.55 8.25 8.31 2byeA2 ILE 28 HA 0.06 0.19 0.87 -0.75 4.18 4.55 2byeA2 ILE 28 HB 0.06 -0.14 0.15 -0.04 1.89 1.92 2byeA2 ILE 28 HG12 0.15 0.26 0.19 -0.04 1.49 2.05 2byeA2 ILE 28 HG13 0.12 0.12 -0.26 -0.04 1.21 1.16 2byeA2 ILE 28 HG23 0.09 0.09 -0.07 -0.04 0.93 1.00 2byeA2 ILE 28 HD13 0.07 -0.03 -0.08 -0.04 0.88 0.80 2byeA2 ASN 29 H 0.06 0.13 0.13 -0.55 8.53 8.30 2byeA2 ASN 29 HA 0.06 0.30 0.21 -0.75 4.76 4.58 2byeA2 ASN 29 HB2 0.03 -0.05 -0.06 -0.04 2.88 2.76 2byeA2 ASN 29 HB3 0.03 0.18 -0.24 -0.04 2.79 2.72 2byeA2 ASN 29 HD21 0.04 0.06 -0.28 -0.04 7.03 6.81 2byeA2 ASN 29 HD22 0.03 -0.00 -0.05 -0.04 7.74 7.67 2byeA2 GLY 30 H 0.06 0.18 -0.12 -0.55 8.43 8.00 2byeA2 GLY 30 HA2 0.03 0.02 0.40 -0.51 4.01 3.96 2byeA2 GLY 30 HA3 0.04 -0.12 0.42 -0.51 4.01 3.84 2byeA2 GLY 31 H 0.03 0.17 0.19 -0.55 8.43 8.27 2byeA2 GLY 31 HA2 0.02 0.01 0.36 -0.51 4.01 3.89 2byeA2 GLY 31 HA3 0.02 0.21 0.81 -0.51 4.01 4.54 2byeA2 THR 32 H 0.03 0.21 -0.11 -0.55 8.28 7.86 2byeA2 THR 32 HA 0.03 -0.02 0.47 -0.75 4.39 4.11 2byeA2 THR 32 HB 0.03 0.07 -0.10 -0.04 4.32 4.29 2byeA2 THR 32 HG23 0.03 0.10 0.07 -0.04 1.22 1.38 2byeA2 LYS 33 H 0.02 0.10 0.28 -0.55 8.42 8.27 2byeA2 LYS 33 HA 0.02 0.16 0.72 -0.75 4.32 4.47 2byeA2 LYS 33 HB2 0.02 -0.20 0.22 -0.04 1.87 1.87 2byeA2 LYS 33 HB3 0.02 0.18 0.27 -0.04 1.79 2.23 2byeA2 LYS 33 HG2 0.02 0.08 0.13 -0.04 1.46 1.65 2byeA2 LYS 33 HG3 0.02 0.06 0.13 -0.04 1.46 1.63 2byeA2 LYS 33 HD2 0.02 -0.11 0.22 -0.04 1.69 1.78 2byeA2 LYS 33 HD3 0.02 -0.00 0.11 -0.04 1.68 1.76 2byeA2 LYS 33 HE2 0.01 0.01 0.08 -0.04 2.99 3.06 2byeA2 LYS 33 HE3 0.01 0.00 0.07 -0.04 2.99 3.03 2byeA2 ALA 34 H 0.03 0.39 0.13 -0.55 8.40 8.41 2byeA2 ALA 34 HA 0.04 0.09 0.48 -0.75 4.34 4.20 2byeA2 ALA 34 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 2byeA2 LYS 35 H 0.03 0.11 -0.29 -0.55 8.42 7.72 2byeA2 LYS 35 HA 0.04 0.21 0.63 -0.75 4.32 4.44 2byeA2 LYS 35 HB2 0.02 0.09 0.03 -0.04 1.87 1.98 2byeA2 LYS 35 HB3 0.03 -0.02 0.10 -0.04 1.79 1.86 2byeA2 LYS 35 HG2 0.02 -0.03 0.13 -0.04 1.46 1.54 2byeA2 LYS 35 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 2byeA2 LYS 35 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 2byeA2 LYS 35 HD3 0.02 0.05 -0.02 -0.04 1.68 1.68 2byeA2 LYS 35 HE2 0.02 -0.12 -0.16 -0.04 2.99 2.69 2byeA2 LYS 35 HE3 0.02 0.13 -0.14 -0.04 2.99 2.96 2byeA2 GLN 36 H 0.02 0.05 -0.02 -0.55 8.47 7.97 2byeA2 GLN 36 HA 0.01 0.13 0.46 -0.75 4.36 4.21 2byeA2 GLN 36 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 2byeA2 GLN 36 HB3 0.02 0.09 0.12 -0.04 2.02 2.20 2byeA2 GLN 36 HG2 0.02 -0.10 0.16 -0.04 2.40 2.43 2byeA2 GLN 36 HG3 0.02 0.08 0.10 -0.04 2.39 2.55 2byeA2 GLN 36 HE21 0.01 0.02 0.04 -0.04 6.97 7.00 2byeA2 GLN 36 HE22 0.01 0.04 0.01 -0.04 7.69 7.71 2byeA2 LEU 37 H 0.02 0.17 -0.70 -0.55 8.37 7.32 2byeA2 LEU 37 HA 0.02 0.12 0.66 -0.75 4.35 4.39 2byeA2 LEU 37 HB2 0.03 0.42 0.05 -0.04 1.64 2.10 2byeA2 LEU 37 HB3 0.03 0.02 -0.12 -0.04 1.64 1.54 2byeA2 LEU 37 HG 0.05 -0.02 -0.10 -0.04 1.64 1.53 2byeA2 LEU 37 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.86 2byeA2 LEU 37 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.82 2byeA2 LEU 38 H 0.02 0.44 -0.21 -0.55 8.37 8.07 2byeA2 LEU 38 HA -0.02 0.03 0.43 -0.75 4.35 4.03 2byeA2 LEU 38 HB2 0.05 0.19 0.25 -0.04 1.64 2.09 2byeA2 LEU 38 HB3 0.03 0.04 0.14 -0.04 1.64 1.81 2byeA2 LEU 38 HG 0.10 -0.05 -0.08 -0.04 1.64 1.57 2byeA2 LEU 38 HD13 0.10 0.01 -0.10 -0.04 0.93 0.90 2byeA2 LEU 38 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 2byeA2 GLN 39 H -0.01 0.36 -0.45 -0.55 8.47 7.83 2byeA2 GLN 39 HA -0.03 0.01 0.36 -0.75 4.36 3.95 2byeA2 GLN 39 HB2 -0.00 0.02 0.08 -0.04 2.15 2.20 2byeA2 GLN 39 HB3 -0.01 0.40 0.09 -0.04 2.02 2.46 2byeA2 GLN 39 HG2 -0.02 0.00 -0.29 -0.04 2.40 2.06 2byeA2 GLN 39 HG3 -0.01 -0.05 -0.02 -0.04 2.39 2.27 2byeA2 GLN 39 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2byeA2 GLN 39 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.58 2byeA2 GLN 40 H -0.03 0.25 -0.12 -0.55 8.47 8.02 2byeA2 GLN 40 HA -0.05 0.01 0.46 -0.75 4.36 4.03 2byeA2 GLN 40 HB2 0.01 -0.03 0.20 -0.04 2.15 2.29 2byeA2 GLN 40 HB3 0.05 0.04 -0.09 -0.04 2.02 1.98 2byeA2 GLN 40 HG2 0.01 0.01 0.13 -0.04 2.40 2.51 2byeA2 GLN 40 HG3 0.04 -0.06 0.13 -0.04 2.39 2.47 2byeA2 GLN 40 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 2byeA2 GLN 40 HE22 0.02 -0.07 0.00 -0.04 7.69 7.60 2byeA2 ILE 41 H -0.19 0.49 -0.54 -0.55 8.25 7.46 2byeA2 ILE 41 HA -1.55 0.01 0.48 -0.75 4.18 2.37 2byeA2 ILE 41 HB -0.20 0.24 0.12 -0.04 1.89 2.00 2byeA2 ILE 41 HG12 -0.05 0.36 -0.14 -0.04 1.49 1.61 2byeA2 ILE 41 HG13 -0.00 -0.12 -0.10 -0.04 1.21 0.95 2byeA2 ILE 41 HG23 -0.14 -0.03 -0.02 -0.04 0.93 0.69 2byeA2 ILE 41 HD13 0.15 -0.03 -0.14 -0.04 0.88 0.82 2byeA2 LEU 42 H -0.27 0.26 -0.29 -0.55 8.37 7.53 2byeA2 LEU 42 HA -0.20 0.04 0.47 -0.75 4.35 3.90 2byeA2 LEU 42 HB2 -0.08 0.08 0.25 -0.04 1.64 1.85 2byeA2 LEU 42 HB3 -0.03 -0.19 -0.03 -0.04 1.64 1.35 2byeA2 LEU 42 HG -0.09 0.36 0.00 -0.04 1.64 1.88 2byeA2 LEU 42 HD13 0.04 -0.07 -0.24 -0.04 0.93 0.62 2byeA2 LEU 42 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 2byeA2 THR 43 H -0.18 0.52 0.02 -0.55 8.28 8.09 2byeA2 THR 43 HA -0.04 0.02 0.30 -0.75 4.39 3.92 2byeA2 THR 43 HB -0.04 0.01 0.08 -0.04 4.32 4.33 2byeA2 THR 43 HG23 -0.03 0.06 0.07 -0.04 1.22 1.28 2byeA2 ASN 44 H -0.01 0.22 0.09 -0.55 8.53 8.29 2byeA2 ASN 44 HA 0.01 0.20 0.74 -0.75 4.76 4.95 2byeA2 ASN 44 HB2 0.00 0.07 -0.07 -0.04 2.88 2.84 2byeA2 ASN 44 HB3 0.01 -0.03 0.08 -0.04 2.79 2.81 2byeA2 ASN 44 HD21 0.01 0.10 0.07 -0.04 7.03 7.16 2byeA2 ASN 44 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 2byeA2 GLU 45 H 0.00 0.21 -0.21 -0.55 8.60 8.06 2byeA2 GLU 45 HA 0.01 -0.04 0.18 -0.75 4.29 3.69 2byeA2 GLU 45 HB2 0.02 0.20 -0.63 -0.04 2.09 1.64 2byeA2 GLU 45 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 2byeA2 GLU 45 HG2 0.03 -0.06 -0.03 -0.04 2.34 2.23 2byeA2 GLU 45 HG3 0.03 0.15 -0.22 -0.04 2.34 2.26 2byeA2 GLN 46 H 0.01 0.09 -0.59 -0.55 8.47 7.42 2byeA2 GLN 46 HA 0.01 0.22 0.63 -0.75 4.36 4.47 2byeA2 GLN 46 HB2 0.00 -0.19 0.11 -0.04 2.15 2.04 2byeA2 GLN 46 HB3 0.00 0.07 0.06 -0.04 2.02 2.12 2byeA2 GLN 46 HG2 0.01 0.07 -0.04 -0.04 2.40 2.40 2byeA2 GLN 46 HG3 0.01 0.01 -0.18 -0.04 2.39 2.18 2byeA2 GLN 46 HE21 0.01 0.32 0.06 -0.04 6.97 7.32 2byeA2 GLN 46 HE22 0.01 -0.04 0.02 -0.04 7.69 7.63 2byeA2 ASP 47 H 0.00 0.20 0.02 -0.55 8.40 8.08 2byeA2 ASP 47 HA 0.01 0.29 0.68 -0.75 4.63 4.85 2byeA2 ASP 47 HB2 0.00 0.04 0.19 -0.04 2.71 2.90 2byeA2 ASP 47 HB3 0.00 0.05 0.10 -0.04 2.70 2.82 2byeA2 ILE 48 H 0.01 0.03 -0.79 -0.55 8.25 6.94 2byeA2 ILE 48 HA 0.00 -0.04 0.24 -0.75 4.18 3.63 2byeA2 ILE 48 HB 0.00 0.35 0.54 -0.04 1.89 2.75 2byeA2 ILE 48 HG12 0.01 0.01 -0.09 -0.04 1.49 1.37 2byeA2 ILE 48 HG13 0.01 -0.01 -0.53 -0.04 1.21 0.64 2byeA2 ILE 48 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 2byeA2 ILE 48 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 2byeA2 LYS 49 H 0.00 0.15 -0.68 -0.55 8.42 7.33 2byeA2 LYS 49 HA 0.00 0.07 0.15 -0.75 4.32 3.79 2byeA2 LYS 49 HB2 0.00 0.11 0.06 -0.04 1.87 2.00 2byeA2 LYS 49 HB3 0.00 0.02 0.06 -0.04 1.79 1.84 2byeA2 LYS 49 HG2 0.00 -0.11 0.02 -0.04 1.46 1.33 2byeA2 LYS 49 HG3 0.00 0.00 0.16 -0.04 1.46 1.58 2byeA2 LYS 49 HD2 0.00 -0.02 0.02 -0.04 1.69 1.64 2byeA2 LYS 49 HD3 0.00 0.10 0.01 -0.04 1.68 1.75 2byeA2 LYS 49 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2byeA2 LYS 49 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2byeA2 PRO 50 HA 0.01 0.15 0.65 -0.51 4.44 4.73 2byeA2 PRO 50 HB2 0.02 -0.04 -0.09 -0.04 2.28 2.13 2byeA2 PRO 50 HB3 0.01 0.24 0.08 -0.04 2.02 2.30 2byeA2 PRO 50 HG2 -0.03 0.02 -0.19 -0.04 2.03 1.79 2byeA2 PRO 50 HG3 -0.03 -0.11 -0.37 -0.04 2.03 1.48 2byeA2 PRO 50 HD2 -0.00 0.05 0.06 -0.04 3.68 3.74 2byeA2 PRO 50 HD3 -0.01 0.30 -0.01 -0.04 3.65 3.88 2byeA2 VAL 51 H 0.03 0.24 -0.02 -0.55 8.24 7.94 2byeA2 VAL 51 HA 0.01 0.17 0.77 -0.75 4.13 4.33 2byeA2 VAL 51 HB 0.04 0.01 0.21 -0.04 2.12 2.33 2byeA2 VAL 51 HG13 -0.00 -0.00 -0.04 -0.04 0.97 0.89 2byeA2 VAL 51 HG23 0.02 0.02 -0.09 -0.04 0.95 0.85 2byeA2 THR 52 H 0.01 0.20 -0.18 -0.55 8.28 7.77 2byeA2 THR 52 HA 0.07 0.05 0.33 -0.75 4.39 4.10 2byeA2 THR 52 HB 0.03 0.07 0.02 -0.04 4.32 4.40 2byeA2 THR 52 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 2byeA2 THR 53 H -0.07 0.17 0.27 -0.55 8.28 8.10 2byeA2 THR 53 HA -0.08 0.23 0.84 -0.75 4.39 4.63 2byeA2 THR 53 HB -0.15 0.10 -0.05 -0.04 4.32 4.17 2byeA2 THR 53 HG23 -0.73 0.03 0.06 -0.04 1.22 0.54 2byeA2 ASP 54 H -0.21 0.15 0.13 -0.55 8.40 7.93 2byeA2 ASP 54 HA 0.03 0.11 0.26 -0.75 4.63 4.28 2byeA2 ASP 54 HB2 -0.11 0.02 0.08 -0.04 2.71 2.66 2byeA2 ASP 54 HB3 0.07 -0.18 0.19 -0.04 2.70 2.75 2byeA2 TYR 55 H -0.18 0.03 -1.10 -0.55 8.29 6.48 2byeA2 TYR 55 HA -0.11 0.30 0.59 -0.75 4.56 4.58 2byeA2 TYR 55 HB2 -0.01 -0.05 0.04 -0.04 3.06 3.00 2byeA2 TYR 55 HB3 -0.06 0.06 0.03 -0.04 2.98 2.97 2byeA2 TYR 55 HD2 -0.06 0.12 0.03 -0.04 7.15 7.19 2byeA2 TYR 55 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.80 2byeA2 PHE 56 H -0.29 0.45 0.22 -0.55 8.34 8.18 2byeA2 PHE 56 HA 0.06 0.06 0.41 -0.75 4.62 4.40 2byeA2 PHE 56 HB2 0.04 0.02 0.27 -0.04 3.15 3.45 2byeA2 PHE 56 HB3 0.05 0.10 0.06 -0.04 3.06 3.23 2byeA2 PHE 56 HD2 0.05 0.26 -0.17 -0.04 7.28 7.38 2byeA2 PHE 56 HE2 0.04 -0.04 -0.26 -0.04 7.38 7.09 2byeA2 PHE 56 HZ 0.04 0.07 -0.19 -0.04 7.32 7.20 2byeA2 LEU 57 H 0.28 0.17 0.25 -0.55 8.37 8.53 2byeA2 LEU 57 HA 0.02 0.37 1.05 -0.75 4.35 5.04 2byeA2 LEU 57 HB2 0.11 -0.05 0.08 -0.04 1.64 1.73 2byeA2 LEU 57 HB3 0.07 -0.03 0.11 -0.04 1.64 1.75 2byeA2 LEU 57 HG 0.05 0.06 -0.09 -0.04 1.64 1.61 2byeA2 LEU 57 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.82 2byeA2 LEU 57 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.86 2byeA2 MET 58 H 0.06 0.19 0.36 -0.55 8.47 8.53 2byeA2 MET 58 HA 0.13 0.07 0.67 -0.75 4.52 4.63 2byeA2 MET 58 HB2 0.05 0.05 -0.08 -0.04 2.15 2.12 2byeA2 MET 58 HB3 0.08 0.03 -0.06 -0.04 2.03 2.04 2byeA2 MET 58 HG2 0.21 0.08 0.32 -0.04 2.63 3.20 2byeA2 MET 58 HG3 0.45 0.12 0.04 -0.04 2.56 3.13 2byeA2 MET 58 HE3 0.08 0.00 -0.12 -0.04 2.10 2.02 2byeA2 GLU 59 H 0.06 0.51 0.27 -0.55 8.60 8.90 2byeA2 GLU 59 HA 0.00 0.26 0.96 -0.75 4.29 4.75 2byeA2 GLU 59 HB2 0.01 -0.02 0.20 -0.04 2.09 2.24 2byeA2 GLU 59 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.93 2byeA2 GLU 59 HG2 0.00 0.03 -0.11 -0.04 2.34 2.22 2byeA2 GLU 59 HG3 0.03 -0.07 -0.15 -0.04 2.34 2.11 2byeA2 GLU 60 H -0.02 0.64 0.24 -0.55 8.60 8.92 2byeA2 GLU 60 HA -0.01 0.08 0.94 -0.75 4.29 4.54 2byeA2 GLU 60 HB2 -0.02 0.00 0.17 -0.04 2.09 2.20 2byeA2 GLU 60 HB3 0.00 0.09 0.05 -0.04 1.99 2.09 2byeA2 GLU 60 HG2 0.01 -0.09 -0.18 -0.04 2.34 2.05 2byeA2 GLU 60 HG3 0.00 0.04 -0.05 -0.04 2.34 2.29 2byeA2 LYS 61 H -0.06 0.14 0.03 -0.55 8.42 7.97 2byeA2 LYS 61 HA -0.08 0.33 0.48 -0.75 4.32 4.30 2byeA2 LYS 61 HB2 -0.13 -0.01 -0.03 -0.04 1.87 1.66 2byeA2 LYS 61 HB3 -0.12 -0.15 0.16 -0.04 1.79 1.64 2byeA2 LYS 61 HG2 -0.33 -0.10 0.09 -0.04 1.46 1.08 2byeA2 LYS 61 HG3 -0.18 0.30 0.13 -0.04 1.46 1.68 2byeA2 LYS 61 HD2 -0.12 -0.15 -0.25 -0.04 1.69 1.13 2byeA2 LYS 61 HD3 -0.19 0.10 0.06 -0.04 1.68 1.61 2byeA2 LYS 61 HE2 -0.17 -0.06 0.03 -0.04 2.99 2.75 2byeA2 LYS 61 HE3 -0.56 0.02 0.08 -0.04 2.99 2.49 2byeA2 TYR 62 H -0.03 0.18 0.13 -0.55 8.29 8.02 2byeA2 TYR 62 HA -0.03 0.22 0.77 -0.75 4.56 4.77 2byeA2 TYR 62 HB2 -0.11 0.11 -0.27 -0.04 3.06 2.74 2byeA2 TYR 62 HB3 -0.16 -0.09 -0.06 -0.04 2.98 2.63 2byeA2 TYR 62 HD2 -0.07 -0.00 -0.16 -0.04 7.15 6.88 2byeA2 TYR 62 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 2byeA2 PHE 63 H -0.72 0.22 0.06 -0.55 8.34 7.35 2byeA2 PHE 63 HA -0.20 0.02 0.58 -0.75 4.62 4.26 2byeA2 PHE 63 HB2 -0.25 0.01 0.11 -0.04 3.15 2.97 2byeA2 PHE 63 HB3 -0.43 0.04 0.22 -0.04 3.06 2.85 2byeA2 PHE 63 HD2 -0.13 -0.03 0.04 -0.04 7.28 7.12 2byeA2 PHE 63 HE2 -0.05 -0.02 -0.02 -0.04 7.38 7.25 2byeA2 PHE 63 HZ -0.04 -0.01 0.01 -0.04 7.32 7.23 2byeA2 ILE 64 H -0.26 0.22 0.30 -0.55 8.25 7.95 2byeA2 ILE 64 HA -0.13 0.26 0.85 -0.75 4.18 4.40 2byeA2 ILE 64 HB -0.09 -0.04 0.06 -0.04 1.89 1.77 2byeA2 ILE 64 HG12 0.20 0.09 -0.09 -0.04 1.49 1.65 2byeA2 ILE 64 HG13 0.22 -0.07 -0.35 -0.04 1.21 0.97 2byeA2 ILE 64 HG23 -0.00 0.00 -0.01 -0.04 0.93 0.88 2byeA2 ILE 64 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 2byeA2 SER 65 H -0.42 -0.13 0.17 -0.55 8.46 7.54 2byeA2 SER 65 HA -0.19 0.06 0.22 -0.75 4.49 3.83 2byeA2 SER 65 HB2 -0.32 -0.12 -0.20 -0.04 3.95 3.27 2byeA2 SER 65 HB3 -0.15 0.05 -0.72 -0.04 3.93 3.07 2byeA2 LYS 66 H -0.13 0.17 0.21 -0.55 8.42 8.11 2byeA2 LYS 66 HA -0.12 0.14 0.84 -0.75 4.32 4.42 2byeA2 LYS 66 HB2 -0.05 0.04 0.07 -0.04 1.87 1.89 2byeA2 LYS 66 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.85 2byeA2 LYS 66 HG2 -0.15 0.06 -0.34 -0.04 1.46 1.00 2byeA2 LYS 66 HG3 -0.14 0.20 -0.21 -0.04 1.46 1.27 2byeA2 LYS 66 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.57 2byeA2 LYS 66 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 2byeA2 LYS 66 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 2byeA2 LYS 66 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 2byeA2 GLU 67 H -0.07 0.11 0.18 -0.55 8.60 8.28 2byeA2 GLU 67 HA -0.02 0.09 0.40 -0.75 4.29 4.01 2byeA2 GLU 67 HB2 0.00 0.30 0.17 -0.04 2.09 2.52 2byeA2 GLU 67 HB3 0.00 -0.17 0.26 -0.04 1.99 2.04 2byeA2 GLU 67 HG2 0.00 -0.07 -0.13 -0.04 2.34 2.10 2byeA2 GLU 67 HG3 0.01 0.05 -0.00 -0.04 2.34 2.36 2byeA2 LYS 68 H -0.00 0.11 0.13 -0.55 8.42 8.10 2byeA2 LYS 68 HA -0.00 -0.00 0.41 -0.75 4.32 3.97 2byeA2 LYS 68 HB2 -0.01 0.27 0.06 -0.04 1.87 2.15 2byeA2 LYS 68 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.74 2byeA2 LYS 68 HG2 0.00 0.01 -0.14 -0.04 1.46 1.29 2byeA2 LYS 68 HG3 0.00 0.02 -0.04 -0.04 1.46 1.39 2byeA2 LYS 68 HD2 0.00 -0.04 0.09 -0.04 1.69 1.71 2byeA2 LYS 68 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 2byeA2 LYS 68 HE2 0.00 0.00 0.04 -0.04 2.99 3.00 2byeA2 LYS 68 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 2byeA2 ASN 69 H -0.01 0.72 -0.39 -0.55 8.53 8.30 2byeA2 ASN 69 HA -0.00 0.20 0.83 -0.75 4.76 5.03 2byeA2 ASN 69 HB2 -0.01 0.03 0.00 -0.04 2.88 2.87 2byeA2 ASN 69 HB3 -0.01 0.02 -0.07 -0.04 2.79 2.69 2byeA2 ASN 69 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 2byeA2 ASN 69 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 2byeA2 GLU 70 H 0.00 0.17 0.03 -0.55 8.60 8.25 2byeA2 GLU 70 HA 0.00 0.07 0.36 -0.75 4.29 3.96 2byeA2 GLU 70 HB2 0.01 -0.00 0.10 -0.04 2.09 2.16 2byeA2 GLU 70 HB3 0.01 0.02 0.22 -0.04 1.99 2.20 2byeA2 GLU 70 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 2byeA2 GLU 70 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.29 2byeA2 CYS 71 H -0.01 0.48 0.14 -0.55 8.50 8.57 2byeA2 CYS 71 HA -0.00 0.13 0.46 -0.75 4.58 4.41 2byeA2 CYS 71 HB2 -0.01 0.17 -0.29 -0.04 2.97 2.80 2byeA2 CYS 71 HB3 -0.04 -0.11 -0.04 -0.04 2.97 2.73 2byeA2 ARG 72 H 0.01 0.20 0.05 -0.55 8.46 8.16 2byeA2 ARG 72 HA -0.00 -0.01 0.30 -0.75 4.34 3.88 2byeA2 ARG 72 HB2 0.04 0.00 0.07 -0.04 1.90 1.97 2byeA2 ARG 72 HB3 0.06 -0.05 0.09 -0.04 1.80 1.87 2byeA2 ARG 72 HG2 0.07 -0.03 -0.06 -0.04 1.67 1.62 2byeA2 ARG 72 HG3 0.06 0.20 -0.45 -0.04 1.67 1.44 2byeA2 ARG 72 HD2 0.02 -0.16 0.04 -0.04 3.22 3.09 2byeA2 ARG 72 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 2byeA2 LYS 73 H -0.02 0.08 0.21 -0.55 8.42 8.13 2byeA2 LYS 73 HA -0.21 -0.01 0.23 -0.75 4.32 3.57 2byeA2 LYS 73 HB2 -0.04 -0.15 -0.11 -0.04 1.87 1.52 2byeA2 LYS 73 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 2byeA2 LYS 73 HG2 0.26 0.02 -0.22 -0.04 1.46 1.48 2byeA2 LYS 73 HG3 -0.05 0.24 -0.03 -0.04 1.46 1.58 2byeA2 LYS 73 HD2 0.05 0.01 -0.16 -0.04 1.69 1.55 2byeA2 LYS 73 HD3 0.09 -0.03 -0.09 -0.04 1.68 1.61 2byeA2 LYS 73 HE2 0.24 -0.02 -0.04 -0.04 2.99 3.13 2byeA2 LYS 73 HE3 0.39 0.06 0.01 -0.04 2.99 3.40 2byeA2 GLN 74 H -0.02 0.06 0.13 -0.55 8.47 8.09 2byeA2 GLN 74 HA 0.32 -0.02 0.39 -0.75 4.36 4.30 2byeA2 GLN 74 HB2 0.21 -0.07 -0.08 -0.04 2.15 2.16 2byeA2 GLN 74 HB3 0.11 0.23 0.35 -0.04 2.02 2.67 2byeA2 GLN 74 HG2 0.09 0.10 -0.06 -0.04 2.40 2.48 2byeA2 GLN 74 HG3 0.08 -0.04 0.02 -0.04 2.39 2.41 2byeA2 GLN 74 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 2byeA2 GLN 74 HE22 0.03 -0.04 -0.00 -0.04 7.69 7.63 2byeA2 PRO 75 HA 0.07 0.12 0.38 -0.51 4.44 4.50 2byeA2 PRO 75 HB2 -0.12 0.05 -0.09 -0.04 2.28 2.07 2byeA2 PRO 75 HB3 -0.15 -0.02 0.12 -0.04 2.02 1.94 2byeA2 PRO 75 HG2 -0.05 0.02 -0.16 -0.04 2.03 1.79 2byeA2 PRO 75 HG3 -0.09 0.02 0.07 -0.04 2.03 1.99 2byeA2 PRO 75 HD2 0.10 0.11 0.03 -0.04 3.68 3.88 2byeA2 PRO 75 HD3 0.12 -0.05 0.21 -0.04 3.65 3.89 2byeA2 PHE 76 H -0.34 0.11 0.16 -0.55 8.34 7.72 2byeA2 PHE 76 HA 0.02 0.19 0.93 -0.75 4.62 5.00 2byeA2 PHE 76 HB2 0.01 0.09 0.06 -0.04 3.15 3.27 2byeA2 PHE 76 HB3 0.01 0.04 -0.01 -0.04 3.06 3.06 2byeA2 PHE 76 HD2 0.01 0.06 -0.08 -0.04 7.28 7.23 2byeA2 PHE 76 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 2byeA2 PHE 76 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 2byeA2 GLN 77 H 0.13 0.14 0.18 -0.55 8.47 8.36 2byeA2 GLN 77 HA -0.02 0.23 0.91 -0.75 4.36 4.73 2byeA2 GLN 77 HB2 0.06 -0.02 0.02 -0.04 2.15 2.17 2byeA2 GLN 77 HB3 0.04 0.09 0.18 -0.04 2.02 2.29 2byeA2 GLN 77 HG2 0.04 -0.01 -0.03 -0.04 2.40 2.35 2byeA2 GLN 77 HG3 0.03 0.03 -0.00 -0.04 2.39 2.40 2byeA2 GLN 77 HE21 0.01 0.05 0.06 -0.04 6.97 7.05 2byeA2 GLN 77 HE22 -0.01 -0.03 0.12 -0.04 7.69 7.73 2byeA2 ARG 78 H 0.06 0.36 0.29 -0.55 8.46 8.61 2byeA2 ARG 78 HA 0.09 0.10 0.54 -0.75 4.34 4.31 2byeA2 ARG 78 HB2 0.09 0.02 0.06 -0.04 1.90 2.03 2byeA2 ARG 78 HB3 0.15 0.14 -0.09 -0.04 1.80 1.96 2byeA2 ARG 78 HG2 0.07 0.02 -0.06 -0.04 1.67 1.66 2byeA2 ARG 78 HG3 0.07 -0.10 -0.14 -0.04 1.67 1.46 2byeA2 ARG 78 HD2 0.08 -0.01 -0.10 -0.04 3.22 3.15 2byeA2 ARG 78 HD3 0.15 0.04 -0.08 -0.04 3.22 3.28 2byeA2 ALA 79 H 0.06 0.17 0.16 -0.55 8.40 8.24 2byeA2 ALA 79 HA 0.19 0.18 0.96 -0.75 4.34 4.91 2byeA2 ALA 79 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 2byeA2 ILE 80 H 0.25 0.80 0.28 -0.55 8.25 9.02 2byeA2 ILE 80 HA 0.07 0.03 0.52 -0.75 4.18 4.05 2byeA2 ILE 80 HB 0.18 -0.03 0.20 -0.04 1.89 2.20 2byeA2 ILE 80 HG12 0.10 -0.02 -0.33 -0.04 1.49 1.19 2byeA2 ILE 80 HG13 0.08 -0.05 -0.13 -0.04 1.21 1.07 2byeA2 ILE 80 HG23 0.09 0.04 -0.21 -0.04 0.93 0.81 2byeA2 ILE 80 HD13 0.06 0.04 -0.12 -0.04 0.88 0.81 2byeA2 GLY 81 H 0.03 0.19 0.27 -0.55 8.43 8.37 2byeA2 GLY 81 HA2 -0.00 -0.02 0.40 -0.51 4.01 3.87 2byeA2 GLY 81 HA3 -0.01 0.25 0.87 -0.51 4.01 4.61 2byeA2 PRO 82 HA 0.04 0.00 0.18 -0.51 4.44 4.15 2byeA2 PRO 82 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 2byeA2 PRO 82 HB3 0.03 -0.07 0.08 -0.04 2.02 2.02 2byeA2 PRO 82 HG2 0.02 0.09 0.08 -0.04 2.03 2.17 2byeA2 PRO 82 HG3 0.04 0.12 0.06 -0.04 2.03 2.21 2byeA2 PRO 82 HD2 0.00 0.07 0.20 -0.04 3.68 3.92 2byeA2 PRO 82 HD3 0.01 0.29 0.27 -0.04 3.65 4.17 2byeA2 GLU 83 H 0.01 0.09 -0.37 -0.55 8.60 7.80 2byeA2 GLU 83 HA 0.02 0.08 0.53 -0.75 4.29 4.16 2byeA2 GLU 83 HB2 0.01 -0.02 0.03 -0.04 2.09 2.06 2byeA2 GLU 83 HB3 0.01 0.05 0.02 -0.04 1.99 2.04 2byeA2 GLU 83 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 2byeA2 GLU 83 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 2byeA2 GLU 84 H 0.02 0.03 -0.17 -0.55 8.60 7.94 2byeA2 GLU 84 HA 0.03 0.03 0.55 -0.75 4.29 4.15 2byeA2 GLU 84 HB2 0.04 0.06 0.25 -0.04 2.09 2.40 2byeA2 GLU 84 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 2byeA2 GLU 84 HG2 0.03 0.06 0.04 -0.04 2.34 2.42 2byeA2 GLU 84 HG3 0.02 -0.10 0.09 -0.04 2.34 2.31 2byeA2 GLU 85 H 0.03 0.20 0.26 -0.55 8.60 8.55 2byeA2 GLU 85 HA 0.03 -0.04 0.57 -0.75 4.29 4.10 2byeA2 GLU 85 HB2 0.03 0.02 0.15 -0.04 2.09 2.24 2byeA2 GLU 85 HB3 0.03 0.00 0.10 -0.04 1.99 2.08 2byeA2 GLU 85 HG2 0.03 -0.25 0.13 -0.04 2.34 2.20 2byeA2 GLU 85 HG3 0.02 0.34 0.16 -0.04 2.34 2.82 2byeA2 ILE 86 H 0.04 0.18 0.13 -0.55 8.25 8.05 2byeA2 ILE 86 HA 0.04 0.12 0.30 -0.75 4.18 3.89 2byeA2 ILE 86 HB 0.05 0.06 -0.01 -0.04 1.89 1.95 2byeA2 ILE 86 HG12 0.04 -0.07 0.01 -0.04 1.49 1.42 2byeA2 ILE 86 HG13 0.03 0.05 -0.14 -0.04 1.21 1.12 2byeA2 ILE 86 HG23 0.05 0.01 0.01 -0.04 0.93 0.96 2byeA2 ILE 86 HD13 0.05 0.03 -0.11 -0.04 0.88 0.81 2byeA2 MET 87 H 0.03 0.13 -0.23 -0.55 8.47 7.84 2byeA2 MET 87 HA 0.02 0.13 0.38 -0.75 4.52 4.29 2byeA2 MET 87 HB2 0.01 -0.01 -0.01 -0.04 2.15 2.10 2byeA2 MET 87 HB3 -0.01 0.08 -0.02 -0.04 2.03 2.04 2byeA2 MET 87 HG2 0.00 -0.05 -0.05 -0.04 2.63 2.49 2byeA2 MET 87 HG3 -0.03 0.07 -0.05 -0.04 2.56 2.51 2byeA2 MET 87 HE3 -0.07 0.01 -0.12 -0.04 2.10 1.88 2byeA2 GLN 88 H 0.03 0.21 -0.54 -0.55 8.47 7.62 2byeA2 GLN 88 HA 0.04 0.15 0.48 -0.75 4.36 4.27 2byeA2 GLN 88 HB2 0.04 0.13 0.09 -0.04 2.15 2.37 2byeA2 GLN 88 HB3 0.04 0.04 0.03 -0.04 2.02 2.08 2byeA2 GLN 88 HG2 0.03 0.06 -0.01 -0.04 2.40 2.44 2byeA2 GLN 88 HG3 0.03 -0.15 0.02 -0.04 2.39 2.25 2byeA2 GLN 88 HE21 0.02 0.02 0.03 -0.04 6.97 7.00 2byeA2 GLN 88 HE22 0.02 0.06 0.08 -0.04 7.69 7.81 2byeA2 ILE 89 H 0.04 0.24 -0.19 -0.55 8.25 7.79 2byeA2 ILE 89 HA 0.06 0.07 0.37 -0.75 4.18 3.92 2byeA2 ILE 89 HB 0.04 0.19 0.15 -0.04 1.89 2.23 2byeA2 ILE 89 HG12 0.04 0.21 -0.02 -0.04 1.49 1.68 2byeA2 ILE 89 HG13 0.05 -0.04 -0.12 -0.04 1.21 1.05 2byeA2 ILE 89 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.80 2byeA2 ILE 89 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.73 2byeA2 LEU 90 H 0.05 0.52 -0.10 -0.55 8.37 8.30 2byeA2 LEU 90 HA 0.08 0.05 0.32 -0.75 4.35 4.05 2byeA2 LEU 90 HB2 0.05 0.02 0.04 -0.04 1.64 1.71 2byeA2 LEU 90 HB3 0.10 0.01 0.02 -0.04 1.64 1.73 2byeA2 LEU 90 HG 0.04 0.07 0.04 -0.04 1.64 1.76 2byeA2 LEU 90 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 2byeA2 LEU 90 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 2byeA2 SER 91 H 0.07 0.19 -0.68 -0.55 8.46 7.49 2byeA2 SER 91 HA 0.08 0.07 0.47 -0.75 4.49 4.36 2byeA2 SER 91 HB2 0.05 0.07 0.08 -0.04 3.95 4.11 2byeA2 SER 91 HB3 0.04 -0.06 0.09 -0.04 3.93 3.96 2byeA2 SER 92 H 0.11 0.30 -0.58 -0.55 8.46 7.75 2byeA2 SER 92 HA 0.17 0.04 0.57 -0.75 4.49 4.52 2byeA2 SER 92 HB2 0.10 0.09 0.12 -0.04 3.95 4.22 2byeA2 SER 92 HB3 0.14 -0.03 0.00 -0.04 3.93 4.00 2byeA2 TRP 93 H 0.15 0.19 -0.13 -0.55 7.97 7.63 2byeA2 TRP 93 HA -0.11 -0.00 0.30 -0.75 4.62 4.06 2byeA2 TRP 93 HB2 -0.18 0.06 -0.32 -0.04 3.23 2.74 2byeA2 TRP 93 HB3 -0.53 0.14 0.01 -0.04 3.23 2.81 2byeA2 TRP 93 HD1 -1.14 0.00 -0.17 -0.04 7.22 5.87 2byeA2 TRP 93 HE1 -0.22 -0.04 -0.05 -0.04 10.20 9.85 2byeA2 TRP 93 HE3 -0.09 0.16 0.02 -0.04 7.59 7.65 2byeA2 TRP 93 HZ2 -0.08 -0.03 -0.02 -0.04 7.44 7.27 2byeA2 TRP 93 HZ3 -0.05 -0.02 -0.00 -0.04 7.13 7.02 2byeA2 TRP 93 HH2 -0.05 -0.03 -0.01 -0.04 7.19 7.06 2byeA2 PHE 94 H 0.23 0.80 0.19 -0.55 8.34 9.02 2byeA2 PHE 94 HA 0.09 0.05 0.35 -0.75 4.62 4.35 2byeA2 PHE 94 HB2 0.11 -0.00 0.03 -0.04 3.15 3.25 2byeA2 PHE 94 HB3 0.09 0.03 -0.02 -0.04 3.06 3.12 2byeA2 PHE 94 HD2 0.15 0.09 0.08 -0.04 7.28 7.56 2byeA2 PHE 94 HE2 0.10 -0.02 0.01 -0.04 7.38 7.43 2byeA2 PHE 94 HZ 0.04 -0.04 -0.00 -0.04 7.32 7.28 2byeA2 PRO 95 HA 0.04 0.06 0.34 -0.51 4.44 4.37 2byeA2 PRO 95 HB2 0.08 0.05 -0.22 -0.04 2.28 2.15 2byeA2 PRO 95 HB3 0.06 -0.00 -0.52 -0.04 2.02 1.52 2byeA2 PRO 95 HG2 0.08 0.00 -0.02 -0.04 2.03 2.06 2byeA2 PRO 95 HG3 0.02 0.06 -0.01 -0.04 2.03 2.06 2byeA2 PRO 95 HD2 0.22 0.08 0.12 -0.04 3.68 4.06 2byeA2 PRO 95 HD3 0.09 0.16 0.20 -0.04 3.65 4.06 2byeA2 GLU 96 H 0.05 0.17 0.16 -0.55 8.60 8.44 2byeA2 GLU 96 HA 0.12 0.11 0.46 -0.75 4.29 4.23 2byeA2 GLU 96 HB2 0.10 -0.09 0.09 -0.04 2.09 2.15 2byeA2 GLU 96 HB3 0.27 0.00 0.05 -0.04 1.99 2.27 2byeA2 GLU 96 HG2 0.13 0.05 0.03 -0.04 2.34 2.51 2byeA2 GLU 96 HG3 0.07 0.03 0.13 -0.04 2.34 2.53 2byeA2 GLU 97 H 0.01 0.06 -0.02 -0.55 8.60 8.10 2byeA2 GLU 97 HA 0.06 0.22 0.79 -0.75 4.29 4.60 2byeA2 GLU 97 HB2 0.16 0.07 -0.07 -0.04 2.09 2.20 2byeA2 GLU 97 HB3 -0.07 -0.10 0.17 -0.04 1.99 1.95 2byeA2 GLU 97 HG2 0.04 -0.14 0.08 -0.04 2.34 2.28 2byeA2 GLU 97 HG3 0.06 0.07 0.03 -0.04 2.34 2.47 2byeA2 GLY 98 H -0.07 0.11 0.20 -0.55 8.43 8.13 2byeA2 GLY 98 HA2 -0.10 -0.01 0.41 -0.51 4.01 3.80 2byeA2 GLY 98 HA3 0.02 0.31 0.86 -0.51 4.01 4.70 2byeA2 TYR 99 H -0.04 0.18 0.16 -0.55 8.29 8.04 2byeA2 TYR 99 HA -0.10 0.21 0.65 -0.75 4.56 4.57 2byeA2 TYR 99 HB2 -0.13 0.06 0.14 -0.04 3.06 3.10 2byeA2 TYR 99 HB3 -0.08 0.03 0.07 -0.04 2.98 2.96 2byeA2 TYR 99 HD2 -0.07 0.01 0.00 -0.04 7.15 7.04 2byeA2 TYR 99 HE2 -0.06 0.01 -0.02 -0.04 6.85 6.75 2byeA2 MET 100 H -0.35 -0.09 -0.28 -0.55 8.47 7.21 2byeA2 MET 100 HA -0.34 0.13 0.47 -0.75 4.52 4.03 2byeA2 MET 100 HB2 -0.17 -0.15 0.21 -0.04 2.15 2.00 2byeA2 MET 100 HB3 -0.12 0.09 -0.03 -0.04 2.03 1.93 2byeA2 MET 100 HG2 -0.12 0.03 -0.04 -0.04 2.63 2.46 2byeA2 MET 100 HG3 -0.71 0.08 -0.04 -0.04 2.56 1.85 2byeA2 MET 100 HE3 -0.15 0.01 0.13 -0.04 2.10 2.06 2byeA2 GLY 101 H -0.14 0.29 0.26 -0.55 8.43 8.29 2byeA2 GLY 101 HA2 -0.09 0.00 0.27 -0.51 4.01 3.68 2byeA2 GLY 101 HA3 -0.09 0.34 0.33 -0.51 4.01 4.09 2byeA2 ARG 102 H -0.07 0.25 0.22 -0.55 8.46 8.31 2byeA2 ARG 102 HA -0.08 0.06 0.40 -0.75 4.34 3.97 2byeA2 ARG 102 HB2 -0.31 0.01 0.14 -0.04 1.90 1.70 2byeA2 ARG 102 HB3 -0.26 0.11 -0.00 -0.04 1.80 1.61 2byeA2 ARG 102 HG2 -0.10 -0.04 -0.30 -0.04 1.67 1.19 2byeA2 ARG 102 HG3 -0.31 0.04 -0.07 -0.04 1.67 1.29 2byeA2 ARG 102 HD2 -0.09 0.08 0.13 -0.04 3.22 3.30 2byeA2 ARG 102 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.04 2byeA2 ILE 103 H 0.02 0.19 0.20 -0.55 8.25 8.10 2byeA2 ILE 103 HA 0.03 0.50 0.96 -0.75 4.18 4.91 2byeA2 ILE 103 HB 0.08 0.08 0.21 -0.04 1.89 2.23 2byeA2 ILE 103 HG12 0.04 0.01 -0.04 -0.04 1.49 1.45 2byeA2 ILE 103 HG13 0.04 0.01 0.06 -0.04 1.21 1.28 2byeA2 ILE 103 HG23 0.05 -0.05 -0.12 -0.04 0.93 0.77 2byeA2 ILE 103 HD13 0.06 -0.00 -0.06 -0.04 0.88 0.84 2byeA2 VAL 104 H 0.03 0.51 0.42 -0.55 8.24 8.65 2byeA2 VAL 104 HA 0.04 0.09 0.86 -0.75 4.13 4.36 2byeA2 VAL 104 HB -0.01 -0.08 0.02 -0.04 2.12 2.01 2byeA2 VAL 104 HG13 -0.03 0.04 -0.36 -0.04 0.97 0.59 2byeA2 VAL 104 HG23 0.01 0.04 -0.14 -0.04 0.95 0.82 2byeA2 LEU 105 H -0.01 -0.08 0.10 -0.55 8.37 7.83 2byeA2 LEU 105 HA -0.10 0.24 1.07 -0.75 4.35 4.81 2byeA2 LEU 105 HB2 -0.07 -0.19 -0.05 -0.04 1.64 1.29 2byeA2 LEU 105 HB3 -0.18 0.58 -0.03 -0.04 1.64 1.98 2byeA2 LEU 105 HG -0.29 0.10 -0.02 -0.04 1.64 1.39 2byeA2 LEU 105 HD13 -0.06 0.03 -0.07 -0.04 0.93 0.78 2byeA2 LEU 105 HD23 -0.35 -0.00 -0.05 -0.04 0.89 0.44 2byeA2 LYS 106 H -0.34 0.64 0.23 -0.55 8.42 8.39 2byeA2 LYS 106 HA -0.19 0.18 0.55 -0.75 4.32 4.11 2byeA2 LYS 106 HB2 -1.21 -0.01 -0.13 -0.04 1.87 0.48 2byeA2 LYS 106 HB3 -0.50 -0.04 0.05 -0.04 1.79 1.26 2byeA2 LYS 106 HG2 -0.11 0.01 -0.24 -0.04 1.46 1.07 2byeA2 LYS 106 HG3 -0.01 -0.05 -0.12 -0.04 1.46 1.24 2byeA2 LYS 106 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2byeA2 LYS 106 HD3 -0.06 0.08 -0.07 -0.04 1.68 1.59 2byeA2 LYS 106 HE2 0.00 -0.03 -0.10 -0.04 2.99 2.82 2byeA2 LYS 106 HE3 0.04 -0.04 -0.09 -0.04 2.99 2.86 2byeA2 THR 107 H -0.20 0.24 0.15 -0.55 8.28 7.92 2byeA2 THR 107 HA 0.02 0.14 0.80 -0.75 4.39 4.60 2byeA2 THR 107 HB 0.04 -0.13 0.03 -0.04 4.32 4.22 2byeA2 THR 107 HG23 0.22 0.02 -0.19 -0.04 1.22 1.23 2byeA2 GLN 108 H 0.22 0.54 0.08 -0.55 8.47 8.76 2byeA2 GLN 108 HA 0.39 0.09 0.59 -0.75 4.36 4.68 2byeA2 GLN 108 HB2 0.33 0.37 0.25 -0.04 2.15 3.06 2byeA2 GLN 108 HB3 0.11 -0.11 0.14 -0.04 2.02 2.11 2byeA2 GLN 108 HG2 0.01 -0.00 0.09 -0.04 2.40 2.45 2byeA2 GLN 108 HG3 0.00 -0.01 0.06 -0.04 2.39 2.41 2byeA2 GLN 108 HE21 0.03 -0.02 0.04 -0.04 6.97 6.99 2byeA2 GLN 108 HE22 0.01 -0.03 0.06 -0.04 7.69 7.70 2byeA2 GLN 109 H 0.09 0.09 -1.14 -0.55 8.47 6.96 2byeA2 GLN 109 HA 0.03 0.16 0.79 -0.75 4.36 4.58 2byeA2 GLN 109 HB2 -0.00 0.03 -0.09 -0.04 2.15 2.04 2byeA2 GLN 109 HB3 -0.01 -0.08 -0.08 -0.04 2.02 1.80 2byeA2 GLN 109 HG2 0.01 0.15 -0.36 -0.04 2.40 2.15 2byeA2 GLN 109 HG3 0.00 -0.14 -0.05 -0.04 2.39 2.16 2byeA2 GLN 109 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.88 2byeA2 GLN 109 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 2byeA2 GLU 110 H 0.02 0.09 0.03 -0.55 8.60 8.20 2byeA2 GLU 110 HA 0.03 0.23 0.51 -0.75 4.29 4.30 2byeA2 GLU 110 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 2byeA2 GLU 110 HB3 0.02 0.04 0.02 -0.04 1.99 2.03 2byeA2 GLU 110 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2byeA2 GLU 110 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38