============================================================================= 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 -233.416 -17.399 105.163 -99.200 -91.000 HIS 15 0.900 -249.900 -21.775 100.914 -99.200 -91.000 PHE 23 1.000 -249.282 -20.763 95.700 -99.200 -91.000 PHE 26 1.000 -245.563 -10.508 99.669 -99.200 -91.000 TYR 55 0.840 -255.046 -7.064 106.110 -99.200 -91.000 PHE 56 1.000 -255.159 -13.091 112.999 -99.200 -91.000 TYR 62 0.840 -256.126 -33.287 108.985 -99.200 -91.000 PHE 63 1.000 -251.817 -33.288 116.903 -99.200 -91.000 PHE 76 1.000 -255.401 -30.507 116.929 -99.200 -91.000 TRP 93 1.040 -244.081 -28.087 114.837 -99.200 -91.000 TRP6 93 1.020 -244.918 -26.030 115.627 -99.200 -91.000 PHE 94 1.000 -236.873 -30.413 111.851 -99.200 -91.000 TYR 99 0.840 -248.542 -28.418 101.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2byeA18 GLY 1 HA2 -0.00 -0.03 0.10 -0.51 4.01 3.57 2byeA18 GLY 1 HA3 0.00 -0.02 0.18 -0.51 4.01 3.66 2byeA18 GLU 2 H -0.00 0.08 0.05 -0.55 8.60 8.18 2byeA18 GLU 2 HA -0.00 -0.11 0.40 -0.75 4.29 3.82 2byeA18 GLU 2 HB2 0.00 0.25 0.21 -0.04 2.09 2.51 2byeA18 GLU 2 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.95 2byeA18 GLU 2 HG2 -0.00 0.05 -0.33 -0.04 2.34 2.03 2byeA18 GLU 2 HG3 0.00 -0.03 -0.06 -0.04 2.34 2.21 2byeA18 GLU 3 H -0.00 -0.00 0.09 -0.55 8.60 8.14 2byeA18 GLU 3 HA -0.00 -0.03 0.30 -0.75 4.29 3.80 2byeA18 GLU 3 HB2 -0.00 0.33 -0.03 -0.04 2.09 2.35 2byeA18 GLU 3 HB3 -0.00 -0.24 0.25 -0.04 1.99 1.96 2byeA18 GLU 3 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 2byeA18 GLU 3 HG3 -0.00 -0.01 -0.18 -0.04 2.34 2.11 2byeA18 ARG 4 H -0.00 0.06 0.18 -0.55 8.46 8.14 2byeA18 ARG 4 HA -0.00 0.24 0.77 -0.75 4.34 4.59 2byeA18 ARG 4 HB2 -0.00 -0.03 0.05 -0.04 1.90 1.88 2byeA18 ARG 4 HB3 -0.00 -0.05 0.07 -0.04 1.80 1.78 2byeA18 ARG 4 HG2 -0.01 0.09 -0.10 -0.04 1.67 1.61 2byeA18 ARG 4 HG3 -0.00 -0.06 -0.05 -0.04 1.67 1.51 2byeA18 ARG 4 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.14 2byeA18 ARG 4 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 2byeA18 LYS 5 H -0.00 0.20 0.06 -0.55 8.42 8.13 2byeA18 LYS 5 HA 0.00 0.20 0.81 -0.75 4.32 4.58 2byeA18 LYS 5 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 2byeA18 LYS 5 HB3 0.00 -0.03 0.20 -0.04 1.79 1.93 2byeA18 LYS 5 HG2 0.00 0.09 -0.10 -0.04 1.46 1.41 2byeA18 LYS 5 HG3 0.00 0.01 -0.26 -0.04 1.46 1.17 2byeA18 LYS 5 HD2 0.00 0.06 -0.03 -0.04 1.69 1.68 2byeA18 LYS 5 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2byeA18 LYS 5 HE2 0.00 0.06 0.00 -0.04 2.99 3.01 2byeA18 LYS 5 HE3 0.00 -0.03 0.01 -0.04 2.99 2.92 2byeA18 CYS 6 H 0.00 0.01 -0.21 -0.55 8.50 7.75 2byeA18 CYS 6 HA 0.01 -0.02 0.34 -0.75 4.58 4.15 2byeA18 CYS 6 HB2 0.01 0.34 0.30 -0.04 2.97 3.59 2byeA18 CYS 6 HB3 0.02 -0.17 0.12 -0.04 2.97 2.91 2byeA18 LEU 7 H -0.01 0.10 0.15 -0.55 8.37 8.06 2byeA18 LEU 7 HA -0.02 0.19 0.61 -0.75 4.35 4.37 2byeA18 LEU 7 HB2 -0.12 -0.07 0.16 -0.04 1.64 1.57 2byeA18 LEU 7 HB3 -0.10 0.12 0.11 -0.04 1.64 1.73 2byeA18 LEU 7 HG -0.04 -0.08 0.07 -0.04 1.64 1.55 2byeA18 LEU 7 HD13 -0.11 0.02 0.04 -0.04 0.93 0.84 2byeA18 LEU 7 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.82 2byeA18 GLN 8 H 0.03 0.02 0.02 -0.55 8.47 7.99 2byeA18 GLN 8 HA 0.08 -0.03 0.28 -0.75 4.36 3.94 2byeA18 GLN 8 HB2 0.02 0.10 -0.26 -0.04 2.15 1.97 2byeA18 GLN 8 HB3 0.02 0.24 -0.03 -0.04 2.02 2.21 2byeA18 GLN 8 HG2 0.04 -0.39 0.31 -0.04 2.40 2.32 2byeA18 GLN 8 HG3 0.03 0.01 0.11 -0.04 2.39 2.50 2byeA18 GLN 8 HE21 0.02 0.05 0.01 -0.04 6.97 7.01 2byeA18 GLN 8 HE22 0.02 -0.10 0.05 -0.04 7.69 7.62 2byeA18 THR 9 H -0.03 0.04 -0.64 -0.55 8.28 7.10 2byeA18 THR 9 HA 0.08 0.16 0.76 -0.75 4.39 4.63 2byeA18 THR 9 HB 0.01 0.00 -0.00 -0.04 4.32 4.29 2byeA18 THR 9 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 2byeA18 HIS 10 H 0.16 0.19 -0.01 -0.55 8.41 8.20 2byeA18 HIS 10 HA 0.02 0.19 0.84 -0.75 4.63 4.93 2byeA18 HIS 10 HB2 0.03 -0.05 -0.07 -0.04 3.26 3.13 2byeA18 HIS 10 HB3 0.03 0.11 -0.09 -0.04 3.20 3.21 2byeA18 HIS 10 HD2 0.02 -0.15 -0.45 -0.04 6.97 6.34 2byeA18 HIS 10 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 2byeA18 ARG 11 H 0.07 0.19 0.08 -0.55 8.46 8.25 2byeA18 ARG 11 HA 0.09 0.34 0.77 -0.75 4.34 4.79 2byeA18 ARG 11 HB2 0.02 -0.02 -0.04 -0.04 1.90 1.82 2byeA18 ARG 11 HB3 0.03 -0.00 -0.18 -0.04 1.80 1.60 2byeA18 ARG 11 HG2 -0.00 -0.03 -0.75 -0.04 1.67 0.84 2byeA18 ARG 11 HG3 0.05 -0.03 -0.96 -0.04 1.67 0.70 2byeA18 ARG 11 HD2 -0.02 0.10 -0.16 -0.04 3.22 3.09 2byeA18 ARG 11 HD3 0.00 -0.04 -0.16 -0.04 3.22 2.99 2byeA18 VAL 12 H 0.11 0.66 0.21 -0.55 8.24 8.67 2byeA18 VAL 12 HA 0.09 0.16 0.87 -0.75 4.13 4.49 2byeA18 VAL 12 HB 0.09 -0.00 -0.13 -0.04 2.12 2.04 2byeA18 VAL 12 HG13 0.13 0.02 0.04 -0.04 0.97 1.11 2byeA18 VAL 12 HG23 0.10 -0.01 -0.22 -0.04 0.95 0.79 2byeA18 THR 13 H 0.09 0.19 0.08 -0.55 8.28 8.08 2byeA18 THR 13 HA 0.06 0.02 0.26 -0.75 4.39 3.98 2byeA18 THR 13 HB 0.15 -0.01 0.09 -0.04 4.32 4.51 2byeA18 THR 13 HG23 0.21 0.01 -0.30 -0.04 1.22 1.10 2byeA18 VAL 14 H 0.10 0.71 0.27 -0.55 8.24 8.77 2byeA18 VAL 14 HA 0.16 0.06 0.77 -0.75 4.13 4.37 2byeA18 VAL 14 HB 0.20 0.06 0.25 -0.04 2.12 2.60 2byeA18 VAL 14 HG13 0.11 -0.08 -0.04 -0.04 0.97 0.92 2byeA18 VAL 14 HG23 0.27 0.03 0.08 -0.04 0.95 1.29 2byeA18 HIS 15 H 0.21 0.46 0.37 -0.55 8.41 8.91 2byeA18 HIS 15 HA 0.13 0.13 0.71 -0.75 4.63 4.84 2byeA18 HIS 15 HB2 0.03 0.05 0.16 -0.04 3.26 3.45 2byeA18 HIS 15 HB3 0.02 -0.02 0.07 -0.04 3.20 3.23 2byeA18 HIS 15 HD2 -0.00 0.06 -0.29 -0.04 6.97 6.69 2byeA18 HIS 15 HE1 -0.47 -0.01 -0.03 -0.04 7.75 7.20 2byeA18 GLY 16 H 0.09 -0.02 -0.03 -0.55 8.43 7.92 2byeA18 GLY 16 HA2 0.01 -0.26 0.51 -0.51 4.01 3.76 2byeA18 GLY 16 HA3 0.03 0.34 0.97 -0.51 4.01 4.84 2byeA18 VAL 17 H 0.03 0.19 -0.05 -0.55 8.24 7.87 2byeA18 VAL 17 HA -0.07 0.10 0.60 -0.75 4.13 4.01 2byeA18 VAL 17 HB 0.05 -0.02 0.03 -0.04 2.12 2.14 2byeA18 VAL 17 HG13 0.12 -0.01 -0.02 -0.04 0.97 1.02 2byeA18 VAL 17 HG23 0.05 0.02 -0.43 -0.04 0.95 0.54 2byeA18 PRO 18 HA -0.03 0.12 0.62 -0.51 4.44 4.64 2byeA18 PRO 18 HB2 -0.02 -0.00 0.15 -0.04 2.28 2.37 2byeA18 PRO 18 HB3 -0.04 0.03 0.13 -0.04 2.02 2.10 2byeA18 PRO 18 HG2 -0.06 -0.07 0.18 -0.04 2.03 2.04 2byeA18 PRO 18 HG3 -0.12 0.02 0.11 -0.04 2.03 2.00 2byeA18 PRO 18 HD2 -0.11 0.05 0.21 -0.04 3.68 3.79 2byeA18 PRO 18 HD3 -0.18 0.20 0.17 -0.04 3.65 3.80 2byeA18 GLY 19 H -0.01 -0.02 0.08 -0.55 8.43 7.93 2byeA18 GLY 19 HA2 0.02 0.06 0.12 -0.51 4.01 3.69 2byeA18 GLY 19 HA3 0.02 -0.04 0.27 -0.51 4.01 3.74 2byeA18 PRO 20 HA -0.03 0.13 0.73 -0.51 4.44 4.75 2byeA18 PRO 20 HB2 -0.05 0.01 0.00 -0.04 2.28 2.20 2byeA18 PRO 20 HB3 -0.03 0.00 0.10 -0.04 2.02 2.05 2byeA18 PRO 20 HG2 -0.07 0.03 0.05 -0.04 2.03 2.00 2byeA18 PRO 20 HG3 -0.03 0.06 0.05 -0.04 2.03 2.08 2byeA18 PRO 20 HD2 -0.01 0.09 0.20 -0.04 3.68 3.93 2byeA18 PRO 20 HD3 0.01 0.10 0.09 -0.04 3.65 3.81 2byeA18 GLU 21 H -0.08 0.05 0.02 -0.55 8.60 8.05 2byeA18 GLU 21 HA -0.17 0.17 0.76 -0.75 4.29 4.29 2byeA18 GLU 21 HB2 -0.21 -0.07 -0.26 -0.04 2.09 1.51 2byeA18 GLU 21 HB3 -0.39 0.10 0.03 -0.04 1.99 1.69 2byeA18 GLU 21 HG2 -0.19 0.03 -0.07 -0.04 2.34 2.07 2byeA18 GLU 21 HG3 -0.14 -0.09 -0.04 -0.04 2.34 2.04 2byeA18 PRO 22 HA -0.02 0.25 0.45 -0.51 4.44 4.60 2byeA18 PRO 22 HB2 0.18 0.00 -0.04 -0.04 2.28 2.38 2byeA18 PRO 22 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2byeA18 PRO 22 HG2 -0.03 0.00 0.09 -0.04 2.03 2.06 2byeA18 PRO 22 HG3 -0.05 0.08 0.07 -0.04 2.03 2.08 2byeA18 PRO 22 HD2 -0.58 0.05 0.24 -0.04 3.68 3.35 2byeA18 PRO 22 HD3 -0.22 0.16 0.27 -0.04 3.65 3.82 2byeA18 PHE 23 H -0.43 0.16 0.02 -0.55 8.34 7.54 2byeA18 PHE 23 HA -0.15 0.32 0.77 -0.75 4.62 4.80 2byeA18 PHE 23 HB2 -0.51 -0.03 -0.13 -0.04 3.15 2.44 2byeA18 PHE 23 HB3 -0.63 0.05 -0.01 -0.04 3.06 2.42 2byeA18 PHE 23 HD2 -0.20 -0.01 -0.14 -0.04 7.28 6.89 2byeA18 PHE 23 HE2 -0.09 -0.01 -0.01 -0.04 7.38 7.23 2byeA18 PHE 23 HZ -0.08 -0.01 0.01 -0.04 7.32 7.20 2byeA18 THR 24 H -0.01 0.60 0.25 -0.55 8.28 8.57 2byeA18 THR 24 HA -0.25 0.13 0.86 -0.75 4.39 4.38 2byeA18 THR 24 HB -0.22 0.01 -0.25 -0.04 4.32 3.82 2byeA18 THR 24 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 2byeA18 VAL 25 H -0.31 0.21 0.13 -0.55 8.24 7.72 2byeA18 VAL 25 HA -0.07 0.24 0.67 -0.75 4.13 4.22 2byeA18 VAL 25 HB -0.10 0.03 -0.01 -0.04 2.12 1.99 2byeA18 VAL 25 HG13 0.02 -0.04 -0.66 -0.04 0.97 0.25 2byeA18 VAL 25 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 2byeA18 PHE 26 H 0.11 0.41 0.25 -0.55 8.34 8.57 2byeA18 PHE 26 HA 0.01 0.22 0.98 -0.75 4.62 5.07 2byeA18 PHE 26 HB2 0.03 -0.11 -0.15 -0.04 3.15 2.88 2byeA18 PHE 26 HB3 0.02 0.14 0.01 -0.04 3.06 3.19 2byeA18 PHE 26 HD2 0.01 -0.02 -0.01 -0.04 7.28 7.21 2byeA18 PHE 26 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 2byeA18 PHE 26 HZ -0.03 -0.10 -0.04 -0.04 7.32 7.12 2byeA18 THR 27 H 0.17 0.20 0.14 -0.55 8.28 8.24 2byeA18 THR 27 HA 0.09 0.05 0.39 -0.75 4.39 4.16 2byeA18 THR 27 HB 0.06 0.05 -0.04 -0.04 4.32 4.35 2byeA18 THR 27 HG23 0.03 0.00 -0.20 -0.04 1.22 1.01 2byeA18 ILE 28 H 0.10 0.50 0.23 -0.55 8.25 8.53 2byeA18 ILE 28 HA 0.07 0.21 0.85 -0.75 4.18 4.55 2byeA18 ILE 28 HB 0.07 -0.07 0.01 -0.04 1.89 1.86 2byeA18 ILE 28 HG12 0.14 0.21 0.15 -0.04 1.49 1.95 2byeA18 ILE 28 HG13 0.11 -0.09 -0.42 -0.04 1.21 0.76 2byeA18 ILE 28 HG23 0.09 0.08 -0.10 -0.04 0.93 0.96 2byeA18 ILE 28 HD13 0.06 0.04 -0.18 -0.04 0.88 0.76 2byeA18 ASN 29 H 0.06 0.21 0.08 -0.55 8.53 8.33 2byeA18 ASN 29 HA 0.06 0.42 0.96 -0.75 4.76 5.45 2byeA18 ASN 29 HB2 0.03 0.06 0.10 -0.04 2.88 3.02 2byeA18 ASN 29 HB3 0.04 0.09 -0.19 -0.04 2.79 2.69 2byeA18 ASN 29 HD21 0.04 0.02 -0.18 -0.04 7.03 6.86 2byeA18 ASN 29 HD22 0.03 0.01 -0.02 -0.04 7.74 7.71 2byeA18 GLY 30 H 0.06 0.76 0.31 -0.55 8.43 9.01 2byeA18 GLY 30 HA2 0.03 0.08 0.41 -0.51 4.01 4.02 2byeA18 GLY 30 HA3 0.04 0.04 0.37 -0.51 4.01 3.95 2byeA18 GLY 31 H 0.06 0.07 -0.33 -0.55 8.43 7.68 2byeA18 GLY 31 HA2 0.01 0.15 0.46 -0.51 4.01 4.13 2byeA18 GLY 31 HA3 -0.00 -0.03 0.28 -0.51 4.01 3.75 2byeA18 THR 32 H 0.03 0.45 -0.70 -0.55 8.28 7.51 2byeA18 THR 32 HA 0.03 0.04 0.32 -0.75 4.39 4.03 2byeA18 THR 32 HB 0.04 0.01 0.07 -0.04 4.32 4.40 2byeA18 THR 32 HG23 0.04 0.09 0.04 -0.04 1.22 1.35 2byeA18 LYS 33 H 0.03 0.11 0.20 -0.55 8.42 8.20 2byeA18 LYS 33 HA 0.03 0.21 0.84 -0.75 4.32 4.65 2byeA18 LYS 33 HB2 0.03 0.29 0.28 -0.04 1.87 2.43 2byeA18 LYS 33 HB3 0.02 0.11 0.09 -0.04 1.79 1.97 2byeA18 LYS 33 HG2 0.03 -0.45 0.02 -0.04 1.46 1.01 2byeA18 LYS 33 HG3 0.02 0.12 0.04 -0.04 1.46 1.60 2byeA18 LYS 33 HD2 0.02 -0.09 0.10 -0.04 1.69 1.68 2byeA18 LYS 33 HD3 0.02 0.03 0.07 -0.04 1.68 1.76 2byeA18 LYS 33 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 2byeA18 LYS 33 HE3 0.02 0.05 -0.03 -0.04 2.99 2.99 2byeA18 ALA 34 H 0.04 0.41 0.14 -0.55 8.40 8.45 2byeA18 ALA 34 HA 0.06 0.05 0.17 -0.75 4.34 3.87 2byeA18 ALA 34 HB3 0.07 0.04 0.02 -0.04 1.41 1.51 2byeA18 LYS 35 H 0.04 0.16 -0.30 -0.55 8.42 7.77 2byeA18 LYS 35 HA 0.06 0.21 0.66 -0.75 4.32 4.50 2byeA18 LYS 35 HB2 0.03 0.13 0.02 -0.04 1.87 2.01 2byeA18 LYS 35 HB3 0.04 -0.01 0.09 -0.04 1.79 1.87 2byeA18 LYS 35 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 2byeA18 LYS 35 HG3 0.02 -0.00 0.00 -0.04 1.46 1.45 2byeA18 LYS 35 HD2 0.02 0.08 -0.02 -0.04 1.69 1.73 2byeA18 LYS 35 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 2byeA18 LYS 35 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2byeA18 LYS 35 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2byeA18 GLN 36 H 0.03 0.07 -0.00 -0.55 8.47 8.02 2byeA18 GLN 36 HA 0.02 0.14 0.49 -0.75 4.36 4.26 2byeA18 GLN 36 HB2 0.02 0.02 0.16 -0.04 2.15 2.30 2byeA18 GLN 36 HB3 0.03 -0.07 0.15 -0.04 2.02 2.08 2byeA18 GLN 36 HG2 0.02 0.01 0.05 -0.04 2.40 2.44 2byeA18 GLN 36 HG3 0.02 0.02 0.02 -0.04 2.39 2.41 2byeA18 GLN 36 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 2byeA18 GLN 36 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 2byeA18 LEU 37 H 0.04 0.26 -0.51 -0.55 8.37 7.61 2byeA18 LEU 37 HA 0.03 0.13 0.60 -0.75 4.35 4.35 2byeA18 LEU 37 HB2 0.05 0.24 -0.06 -0.04 1.64 1.83 2byeA18 LEU 37 HB3 0.06 0.03 -0.15 -0.04 1.64 1.54 2byeA18 LEU 37 HG 0.07 -0.02 -0.13 -0.04 1.64 1.52 2byeA18 LEU 37 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.87 2byeA18 LEU 37 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 2byeA18 LEU 38 H 0.04 0.45 -0.16 -0.55 8.37 8.15 2byeA18 LEU 38 HA 0.02 0.01 0.40 -0.75 4.35 4.03 2byeA18 LEU 38 HB2 0.08 0.18 0.22 -0.04 1.64 2.08 2byeA18 LEU 38 HB3 0.06 0.09 0.10 -0.04 1.64 1.85 2byeA18 LEU 38 HG 0.13 -0.03 -0.18 -0.04 1.64 1.52 2byeA18 LEU 38 HD13 0.16 -0.01 -0.16 -0.04 0.93 0.88 2byeA18 LEU 38 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 2byeA18 GLN 39 H 0.01 0.42 -0.46 -0.55 8.47 7.89 2byeA18 GLN 39 HA -0.02 -0.01 0.33 -0.75 4.36 3.91 2byeA18 GLN 39 HB2 0.01 0.04 0.06 -0.04 2.15 2.21 2byeA18 GLN 39 HB3 -0.00 0.38 0.10 -0.04 2.02 2.45 2byeA18 GLN 39 HG2 -0.02 -0.01 -0.34 -0.04 2.40 1.99 2byeA18 GLN 39 HG3 -0.01 -0.01 -0.09 -0.04 2.39 2.24 2byeA18 GLN 39 HE21 0.01 -0.00 0.04 -0.04 6.97 6.97 2byeA18 GLN 39 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63 2byeA18 GLN 40 H -0.02 0.29 -0.13 -0.55 8.47 8.06 2byeA18 GLN 40 HA -0.07 0.04 0.39 -0.75 4.36 3.97 2byeA18 GLN 40 HB2 0.01 -0.02 0.21 -0.04 2.15 2.31 2byeA18 GLN 40 HB3 0.05 0.01 -0.08 -0.04 2.02 1.96 2byeA18 GLN 40 HG2 0.01 0.03 0.10 -0.04 2.40 2.51 2byeA18 GLN 40 HG3 0.04 -0.04 0.10 -0.04 2.39 2.45 2byeA18 GLN 40 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 2byeA18 GLN 40 HE22 0.02 -0.05 0.02 -0.04 7.69 7.64 2byeA18 ILE 41 H -0.14 0.45 -0.63 -0.55 8.25 7.38 2byeA18 ILE 41 HA -1.10 0.06 0.44 -0.75 4.18 2.83 2byeA18 ILE 41 HB -0.10 0.22 0.14 -0.04 1.89 2.11 2byeA18 ILE 41 HG12 0.01 0.23 -0.19 -0.04 1.49 1.50 2byeA18 ILE 41 HG13 0.08 -0.11 -0.09 -0.04 1.21 1.05 2byeA18 ILE 41 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.80 2byeA18 ILE 41 HD13 0.20 -0.03 -0.22 -0.04 0.88 0.78 2byeA18 LEU 42 H -0.21 0.47 -0.10 -0.55 8.37 7.98 2byeA18 LEU 42 HA -0.16 0.01 0.51 -0.75 4.35 3.95 2byeA18 LEU 42 HB2 -0.06 0.15 0.26 -0.04 1.64 1.95 2byeA18 LEU 42 HB3 -0.01 -0.17 0.16 -0.04 1.64 1.58 2byeA18 LEU 42 HG -0.02 0.49 0.08 -0.04 1.64 2.14 2byeA18 LEU 42 HD13 0.15 -0.06 -0.09 -0.04 0.93 0.89 2byeA18 LEU 42 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2byeA18 THR 43 H -0.37 0.24 -0.79 -0.55 8.28 6.81 2byeA18 THR 43 HA -0.08 -0.06 0.46 -0.75 4.39 3.96 2byeA18 THR 43 HB -0.16 0.29 0.12 -0.04 4.32 4.53 2byeA18 THR 43 HG23 -0.00 -0.05 0.18 -0.04 1.22 1.30 2byeA18 ASN 44 H -0.18 0.21 -1.18 -0.55 8.53 6.84 2byeA18 ASN 44 HA 0.38 0.08 0.28 -0.75 4.76 4.74 2byeA18 ASN 44 HB2 -0.05 0.09 0.11 -0.04 2.88 2.98 2byeA18 ASN 44 HB3 0.04 -0.08 0.10 -0.04 2.79 2.80 2byeA18 ASN 44 HD21 0.17 -0.06 0.01 -0.04 7.03 7.10 2byeA18 ASN 44 HD22 0.18 0.05 -0.04 -0.04 7.74 7.89 2byeA18 GLU 45 H 0.01 0.08 -0.00 -0.55 8.60 8.15 2byeA18 GLU 45 HA 0.03 0.08 0.25 -0.75 4.29 3.90 2byeA18 GLU 45 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 2byeA18 GLU 45 HB3 0.01 0.02 0.02 -0.04 1.99 1.99 2byeA18 GLU 45 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 2byeA18 GLU 45 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 2byeA18 GLN 46 H 0.01 0.01 -0.07 -0.55 8.47 7.87 2byeA18 GLN 46 HA 0.02 0.28 0.69 -0.75 4.36 4.60 2byeA18 GLN 46 HB2 0.01 -0.04 -0.06 -0.04 2.15 2.02 2byeA18 GLN 46 HB3 0.01 -0.16 0.12 -0.04 2.02 1.95 2byeA18 GLN 46 HG2 0.01 0.09 -0.32 -0.04 2.40 2.15 2byeA18 GLN 46 HG3 0.01 -0.01 -0.06 -0.04 2.39 2.29 2byeA18 GLN 46 HE21 0.01 -0.03 0.05 -0.04 6.97 6.96 2byeA18 GLN 46 HE22 0.01 0.03 0.04 -0.04 7.69 7.72 2byeA18 ASP 47 H 0.01 0.20 0.07 -0.55 8.40 8.14 2byeA18 ASP 47 HA 0.01 0.23 0.78 -0.75 4.63 4.89 2byeA18 ASP 47 HB2 0.01 0.02 0.21 -0.04 2.71 2.91 2byeA18 ASP 47 HB3 0.01 0.05 0.14 -0.04 2.70 2.87 2byeA18 ILE 48 H 0.00 0.20 -1.45 -0.55 8.25 6.45 2byeA18 ILE 48 HA 0.00 0.08 0.10 -0.75 4.18 3.60 2byeA18 ILE 48 HB 0.00 -0.25 0.01 -0.04 1.89 1.61 2byeA18 ILE 48 HG12 0.00 0.06 0.05 -0.04 1.49 1.57 2byeA18 ILE 48 HG13 0.01 -0.00 -0.03 -0.04 1.21 1.14 2byeA18 ILE 48 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 2byeA18 ILE 48 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 2byeA18 LYS 49 H -0.01 0.01 -1.25 -0.55 8.42 6.62 2byeA18 LYS 49 HA -0.01 -0.01 0.20 -0.75 4.32 3.74 2byeA18 LYS 49 HB2 0.00 0.01 0.07 -0.04 1.87 1.90 2byeA18 LYS 49 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.83 2byeA18 LYS 49 HG2 0.00 0.37 -0.01 -0.04 1.46 1.78 2byeA18 LYS 49 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 2byeA18 LYS 49 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.62 2byeA18 LYS 49 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 2byeA18 LYS 49 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2byeA18 LYS 49 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 2byeA18 PRO 50 HA 0.01 0.09 0.35 -0.51 4.44 4.38 2byeA18 PRO 50 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.18 2byeA18 PRO 50 HB3 0.03 -0.11 0.16 -0.04 2.02 2.06 2byeA18 PRO 50 HG2 -0.03 0.00 -0.11 -0.04 2.03 1.85 2byeA18 PRO 50 HG3 -0.00 0.06 -0.02 -0.04 2.03 2.03 2byeA18 PRO 50 HD2 -0.03 0.11 -0.09 -0.04 3.68 3.64 2byeA18 PRO 50 HD3 -0.02 0.01 -0.40 -0.04 3.65 3.19 2byeA18 VAL 51 H 0.01 0.09 0.17 -0.55 8.24 7.96 2byeA18 VAL 51 HA 0.00 0.25 0.75 -0.75 4.13 4.38 2byeA18 VAL 51 HB -0.01 -0.05 0.00 -0.04 2.12 2.02 2byeA18 VAL 51 HG13 -0.01 0.02 0.08 -0.04 0.97 1.02 2byeA18 VAL 51 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 2byeA18 THR 52 H 0.02 -0.06 -0.21 -0.55 8.28 7.48 2byeA18 THR 52 HA 0.07 -0.10 0.33 -0.75 4.39 3.93 2byeA18 THR 52 HB 0.05 0.06 0.00 -0.04 4.32 4.39 2byeA18 THR 52 HG23 0.03 0.01 -0.20 -0.04 1.22 1.02 2byeA18 THR 53 H -0.10 0.01 0.05 -0.55 8.28 7.68 2byeA18 THR 53 HA -0.17 0.18 0.34 -0.75 4.39 4.00 2byeA18 THR 53 HB -1.37 -0.05 0.15 -0.04 4.32 3.01 2byeA18 THR 53 HG23 -0.25 0.02 0.10 -0.04 1.22 1.04 2byeA18 ASP 54 H -0.40 0.12 0.14 -0.55 8.40 7.72 2byeA18 ASP 54 HA -0.02 0.21 0.40 -0.75 4.63 4.46 2byeA18 ASP 54 HB2 -0.11 -0.04 0.12 -0.04 2.71 2.64 2byeA18 ASP 54 HB3 0.04 -0.10 0.24 -0.04 2.70 2.83 2byeA18 TYR 55 H -0.36 -0.11 -0.93 -0.55 8.29 6.33 2byeA18 TYR 55 HA -0.02 0.29 0.55 -0.75 4.56 4.63 2byeA18 TYR 55 HB2 0.02 -0.06 -0.08 -0.04 3.06 2.90 2byeA18 TYR 55 HB3 -0.03 0.10 0.02 -0.04 2.98 3.04 2byeA18 TYR 55 HD2 -0.02 0.08 -0.00 -0.04 7.15 7.17 2byeA18 TYR 55 HE2 -0.01 -0.00 0.00 -0.04 6.85 6.80 2byeA18 PHE 56 H -0.15 0.41 0.16 -0.55 8.34 8.20 2byeA18 PHE 56 HA 0.08 0.06 0.29 -0.75 4.62 4.29 2byeA18 PHE 56 HB2 0.06 0.11 0.20 -0.04 3.15 3.47 2byeA18 PHE 56 HB3 0.06 0.10 -0.01 -0.04 3.06 3.17 2byeA18 PHE 56 HD2 0.05 0.24 -0.19 -0.04 7.28 7.34 2byeA18 PHE 56 HE2 0.04 -0.03 -0.14 -0.04 7.38 7.20 2byeA18 PHE 56 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 2byeA18 LEU 57 H 0.28 0.18 0.16 -0.55 8.37 8.45 2byeA18 LEU 57 HA 0.03 0.21 0.66 -0.75 4.35 4.49 2byeA18 LEU 57 HB2 0.13 -0.02 0.03 -0.04 1.64 1.74 2byeA18 LEU 57 HB3 0.10 -0.05 0.01 -0.04 1.64 1.66 2byeA18 LEU 57 HG 0.08 0.03 -0.13 -0.04 1.64 1.57 2byeA18 LEU 57 HD13 0.11 -0.00 -0.15 -0.04 0.93 0.85 2byeA18 LEU 57 HD23 0.09 -0.00 -0.07 -0.04 0.89 0.86 2byeA18 MET 58 H 0.06 0.09 0.14 -0.55 8.47 8.22 2byeA18 MET 58 HA 0.15 0.11 0.66 -0.75 4.52 4.69 2byeA18 MET 58 HB2 0.05 -0.02 0.11 -0.04 2.15 2.24 2byeA18 MET 58 HB3 0.11 0.01 -0.19 -0.04 2.03 1.91 2byeA18 MET 58 HG2 0.40 -0.02 0.19 -0.04 2.63 3.15 2byeA18 MET 58 HG3 -0.04 0.07 -0.41 -0.04 2.56 2.14 2byeA18 MET 58 HE3 0.05 -0.01 -0.11 -0.04 2.10 1.99 2byeA18 GLU 59 H 0.09 0.61 0.22 -0.55 8.60 8.98 2byeA18 GLU 59 HA 0.04 0.14 0.65 -0.75 4.29 4.37 2byeA18 GLU 59 HB2 0.09 0.03 0.17 -0.04 2.09 2.34 2byeA18 GLU 59 HB3 -0.00 -0.01 0.16 -0.04 1.99 2.10 2byeA18 GLU 59 HG2 0.07 -0.03 -0.10 -0.04 2.34 2.24 2byeA18 GLU 59 HG3 0.14 -0.01 -0.04 -0.04 2.34 2.39 2byeA18 GLU 60 H 0.02 0.76 0.30 -0.55 8.60 9.13 2byeA18 GLU 60 HA 0.03 0.09 0.88 -0.75 4.29 4.54 2byeA18 GLU 60 HB2 0.04 -0.00 -0.04 -0.04 2.09 2.05 2byeA18 GLU 60 HB3 0.02 0.07 0.21 -0.04 1.99 2.26 2byeA18 GLU 60 HG2 0.04 -0.07 -0.23 -0.04 2.34 2.03 2byeA18 GLU 60 HG3 0.06 0.04 -0.20 -0.04 2.34 2.20 2byeA18 LYS 61 H 0.02 0.58 0.24 -0.55 8.42 8.70 2byeA18 LYS 61 HA -0.05 0.01 0.87 -0.75 4.32 4.40 2byeA18 LYS 61 HB2 -0.13 0.16 0.10 -0.04 1.87 1.96 2byeA18 LYS 61 HB3 -0.19 0.05 -0.16 -0.04 1.79 1.44 2byeA18 LYS 61 HG2 -0.17 -0.13 -0.31 -0.04 1.46 0.81 2byeA18 LYS 61 HG3 -0.42 0.01 -0.12 -0.04 1.46 0.89 2byeA18 LYS 61 HD2 -0.52 -0.00 -0.12 -0.04 1.69 1.00 2byeA18 LYS 61 HD3 -0.23 -0.01 -0.34 -0.04 1.68 1.06 2byeA18 LYS 61 HE2 -0.85 -0.06 -0.07 -0.04 2.99 1.97 2byeA18 LYS 61 HE3 -0.31 0.01 -0.05 -0.04 2.99 2.59 2byeA18 TYR 62 H 0.06 0.11 0.13 -0.55 8.29 8.05 2byeA18 TYR 62 HA 0.06 0.18 0.93 -0.75 4.56 4.97 2byeA18 TYR 62 HB2 -0.05 0.04 0.13 -0.04 3.06 3.14 2byeA18 TYR 62 HB3 -0.09 0.02 0.19 -0.04 2.98 3.06 2byeA18 TYR 62 HD2 -0.00 0.07 0.08 -0.04 7.15 7.25 2byeA18 TYR 62 HE2 0.01 0.00 0.06 -0.04 6.85 6.88 2byeA18 PHE 63 H -0.19 0.19 0.14 -0.55 8.34 7.92 2byeA18 PHE 63 HA -0.40 0.09 0.18 -0.75 4.62 3.74 2byeA18 PHE 63 HB2 -1.13 -0.02 0.11 -0.04 3.15 2.07 2byeA18 PHE 63 HB3 -0.62 0.04 0.01 -0.04 3.06 2.45 2byeA18 PHE 63 HD2 -0.58 0.04 0.01 -0.04 7.28 6.71 2byeA18 PHE 63 HE2 -0.24 -0.01 0.01 -0.04 7.38 7.10 2byeA18 PHE 63 HZ -0.16 -0.01 0.01 -0.04 7.32 7.11 2byeA18 ILE 64 H -0.60 -0.13 -0.86 -0.55 8.25 6.11 2byeA18 ILE 64 HA -0.10 -0.05 0.30 -0.75 4.18 3.58 2byeA18 ILE 64 HB -0.24 0.24 0.22 -0.04 1.89 2.06 2byeA18 ILE 64 HG12 -0.08 -0.04 -0.03 -0.04 1.49 1.30 2byeA18 ILE 64 HG13 -0.23 0.13 -0.34 -0.04 1.21 0.73 2byeA18 ILE 64 HG23 -0.07 -0.03 -0.12 -0.04 0.93 0.67 2byeA18 ILE 64 HD13 -0.17 -0.01 -0.05 -0.04 0.88 0.61 2byeA18 SER 65 H 0.01 0.24 0.09 -0.55 8.46 8.25 2byeA18 SER 65 HA -0.04 0.09 0.58 -0.75 4.49 4.37 2byeA18 SER 65 HB2 0.02 -0.02 0.01 -0.04 3.95 3.92 2byeA18 SER 65 HB3 0.00 0.07 0.10 -0.04 3.93 4.05 2byeA18 LYS 66 H -0.00 0.14 0.14 -0.55 8.42 8.14 2byeA18 LYS 66 HA 0.01 0.13 0.54 -0.75 4.32 4.25 2byeA18 LYS 66 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 2byeA18 LYS 66 HB3 -0.01 0.01 0.08 -0.04 1.79 1.83 2byeA18 LYS 66 HG2 -0.00 -0.05 0.14 -0.04 1.46 1.51 2byeA18 LYS 66 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 2byeA18 LYS 66 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2byeA18 LYS 66 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 2byeA18 LYS 66 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2byeA18 LYS 66 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 2byeA18 GLU 67 H 0.02 0.03 0.00 -0.55 8.60 8.10 2byeA18 GLU 67 HA 0.02 0.23 0.83 -0.75 4.29 4.62 2byeA18 GLU 67 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.02 2byeA18 GLU 67 HB3 0.01 0.07 0.14 -0.04 1.99 2.17 2byeA18 GLU 67 HG2 0.01 0.01 0.01 -0.04 2.34 2.32 2byeA18 GLU 67 HG3 0.01 0.11 0.01 -0.04 2.34 2.42 2byeA18 LYS 68 H 0.02 0.17 0.16 -0.55 8.42 8.22 2byeA18 LYS 68 HA 0.05 0.22 0.90 -0.75 4.32 4.74 2byeA18 LYS 68 HB2 0.03 -0.01 0.06 -0.04 1.87 1.90 2byeA18 LYS 68 HB3 0.04 -0.05 0.08 -0.04 1.79 1.81 2byeA18 LYS 68 HG2 0.05 -0.01 -0.21 -0.04 1.46 1.24 2byeA18 LYS 68 HG3 0.04 0.01 -0.03 -0.04 1.46 1.44 2byeA18 LYS 68 HD2 0.11 0.12 -0.04 -0.04 1.69 1.83 2byeA18 LYS 68 HD3 0.12 0.02 -0.07 -0.04 1.68 1.71 2byeA18 LYS 68 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 2byeA18 LYS 68 HE3 0.07 -0.13 0.11 -0.04 2.99 3.00 2byeA18 ASN 69 H 0.03 0.27 0.16 -0.55 8.53 8.44 2byeA18 ASN 69 HA 0.01 0.07 0.57 -0.75 4.76 4.67 2byeA18 ASN 69 HB2 0.01 0.01 0.04 -0.04 2.88 2.90 2byeA18 ASN 69 HB3 0.01 0.11 -0.19 -0.04 2.79 2.68 2byeA18 ASN 69 HD21 0.01 0.01 -0.09 -0.04 7.03 6.91 2byeA18 ASN 69 HD22 0.01 0.02 -0.09 -0.04 7.74 7.64 2byeA18 GLU 70 H 0.01 0.19 0.11 -0.55 8.60 8.36 2byeA18 GLU 70 HA 0.01 0.05 0.29 -0.75 4.29 3.87 2byeA18 GLU 70 HB2 0.01 0.13 -0.22 -0.04 2.09 1.97 2byeA18 GLU 70 HB3 0.01 0.05 0.13 -0.04 1.99 2.13 2byeA18 GLU 70 HG2 0.01 -0.11 -0.14 -0.04 2.34 2.05 2byeA18 GLU 70 HG3 0.00 0.05 -0.07 -0.04 2.34 2.28 2byeA18 CYS 71 H 0.02 -0.08 -0.62 -0.55 8.50 7.27 2byeA18 CYS 71 HA 0.02 -0.04 0.25 -0.75 4.58 4.06 2byeA18 CYS 71 HB2 0.01 0.20 0.17 -0.04 2.97 3.31 2byeA18 CYS 71 HB3 0.01 -0.00 0.09 -0.04 2.97 3.02 2byeA18 ARG 72 H 0.03 0.06 0.04 -0.55 8.46 8.04 2byeA18 ARG 72 HA 0.02 0.21 0.95 -0.75 4.34 4.76 2byeA18 ARG 72 HB2 0.04 -0.07 0.08 -0.04 1.90 1.90 2byeA18 ARG 72 HB3 0.03 0.02 -0.11 -0.04 1.80 1.70 2byeA18 ARG 72 HG2 0.02 0.11 -0.31 -0.04 1.67 1.45 2byeA18 ARG 72 HG3 0.01 -0.06 -0.09 -0.04 1.67 1.48 2byeA18 ARG 72 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.14 2byeA18 ARG 72 HD3 0.01 0.26 -0.13 -0.04 3.22 3.31 2byeA18 LYS 73 H 0.02 0.23 0.12 -0.55 8.42 8.24 2byeA18 LYS 73 HA 0.10 0.13 0.90 -0.75 4.32 4.70 2byeA18 LYS 73 HB2 0.03 0.01 0.00 -0.04 1.87 1.87 2byeA18 LYS 73 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 2byeA18 LYS 73 HG2 0.02 0.01 -0.07 -0.04 1.46 1.39 2byeA18 LYS 73 HG3 0.05 -0.01 -0.32 -0.04 1.46 1.14 2byeA18 LYS 73 HD2 0.10 -0.05 0.03 -0.04 1.69 1.74 2byeA18 LYS 73 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 2byeA18 LYS 73 HE2 0.05 0.01 -0.11 -0.04 2.99 2.90 2byeA18 LYS 73 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 2byeA18 GLN 74 H 0.21 0.17 0.06 -0.55 8.47 8.36 2byeA18 GLN 74 HA -0.01 0.26 0.85 -0.75 4.36 4.70 2byeA18 GLN 74 HB2 0.15 -0.07 0.21 -0.04 2.15 2.40 2byeA18 GLN 74 HB3 0.48 0.01 0.06 -0.04 2.02 2.52 2byeA18 GLN 74 HG2 0.10 0.01 -0.18 -0.04 2.40 2.29 2byeA18 GLN 74 HG3 0.06 0.01 -0.05 -0.04 2.39 2.37 2byeA18 GLN 74 HE21 0.04 -0.11 -0.70 -0.04 6.97 6.16 2byeA18 GLN 74 HE22 -0.00 0.02 -0.12 -0.04 7.69 7.55 2byeA18 PRO 75 HA 0.03 0.12 0.42 -0.51 4.44 4.50 2byeA18 PRO 75 HB2 -0.07 0.01 0.23 -0.04 2.28 2.42 2byeA18 PRO 75 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 2byeA18 PRO 75 HG2 -0.19 0.02 0.09 -0.04 2.03 1.91 2byeA18 PRO 75 HG3 -0.09 0.06 0.06 -0.04 2.03 2.03 2byeA18 PRO 75 HD2 -0.38 0.07 0.09 -0.04 3.68 3.42 2byeA18 PRO 75 HD3 -0.10 0.55 0.32 -0.04 3.65 4.37 2byeA18 PHE 76 H 0.22 0.36 -0.31 -0.55 8.34 8.05 2byeA18 PHE 76 HA -0.03 0.12 0.59 -0.75 4.62 4.54 2byeA18 PHE 76 HB2 0.03 0.17 0.23 -0.04 3.15 3.55 2byeA18 PHE 76 HB3 0.02 -0.01 0.13 -0.04 3.06 3.16 2byeA18 PHE 76 HD2 -0.11 0.01 -0.03 -0.04 7.28 7.11 2byeA18 PHE 76 HE2 -0.32 -0.01 -0.02 -0.04 7.38 6.99 2byeA18 PHE 76 HZ -0.42 0.01 -0.02 -0.04 7.32 6.85 2byeA18 GLN 77 H 0.01 0.61 0.03 -0.55 8.47 8.58 2byeA18 GLN 77 HA 0.04 0.23 1.16 -0.75 4.36 5.04 2byeA18 GLN 77 HB2 0.05 -0.01 -0.25 -0.04 2.15 1.90 2byeA18 GLN 77 HB3 0.05 -0.07 -0.14 -0.04 2.02 1.82 2byeA18 GLN 77 HG2 0.01 0.16 -0.01 -0.04 2.40 2.52 2byeA18 GLN 77 HG3 0.04 -0.03 -0.05 -0.04 2.39 2.31 2byeA18 GLN 77 HE21 0.04 0.00 -0.04 -0.04 6.97 6.92 2byeA18 GLN 77 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 2byeA18 ARG 78 H 0.04 0.84 0.26 -0.55 8.46 9.05 2byeA18 ARG 78 HA 0.07 0.17 0.91 -0.75 4.34 4.72 2byeA18 ARG 78 HB2 0.08 -0.05 0.20 -0.04 1.90 2.08 2byeA18 ARG 78 HB3 0.11 0.01 -0.04 -0.04 1.80 1.84 2byeA18 ARG 78 HG2 0.09 0.04 -0.08 -0.04 1.67 1.68 2byeA18 ARG 78 HG3 0.03 0.04 -0.12 -0.04 1.67 1.58 2byeA18 ARG 78 HD2 0.17 -0.01 -0.02 -0.04 3.22 3.32 2byeA18 ARG 78 HD3 0.21 -0.03 -0.04 -0.04 3.22 3.32 2byeA18 ALA 79 H 0.08 0.23 0.10 -0.55 8.40 8.26 2byeA18 ALA 79 HA 0.25 0.05 0.66 -0.75 4.34 4.55 2byeA18 ALA 79 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 2byeA18 ILE 80 H 0.27 0.58 0.30 -0.55 8.25 8.85 2byeA18 ILE 80 HA 0.11 -0.02 0.30 -0.75 4.18 3.82 2byeA18 ILE 80 HB 0.21 -0.03 0.09 -0.04 1.89 2.12 2byeA18 ILE 80 HG12 0.14 -0.04 -0.18 -0.04 1.49 1.37 2byeA18 ILE 80 HG13 0.12 -0.08 -0.12 -0.04 1.21 1.09 2byeA18 ILE 80 HG23 0.12 0.03 -0.18 -0.04 0.93 0.86 2byeA18 ILE 80 HD13 0.12 0.03 -0.06 -0.04 0.88 0.93 2byeA18 GLY 81 H 0.06 0.11 0.24 -0.55 8.43 8.30 2byeA18 GLY 81 HA2 0.01 -0.03 0.39 -0.51 4.01 3.87 2byeA18 GLY 81 HA3 0.00 0.29 0.90 -0.51 4.01 4.68 2byeA18 PRO 82 HA 0.05 -0.03 0.26 -0.51 4.44 4.21 2byeA18 PRO 82 HB2 0.02 0.05 0.02 -0.04 2.28 2.33 2byeA18 PRO 82 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 2byeA18 PRO 82 HG2 0.01 0.10 0.09 -0.04 2.03 2.19 2byeA18 PRO 82 HG3 0.03 0.13 0.07 -0.04 2.03 2.22 2byeA18 PRO 82 HD2 0.00 0.06 0.21 -0.04 3.68 3.92 2byeA18 PRO 82 HD3 -0.00 0.26 0.26 -0.04 3.65 4.13 2byeA18 GLU 83 H 0.02 0.13 -0.16 -0.55 8.60 8.04 2byeA18 GLU 83 HA 0.02 0.13 0.63 -0.75 4.29 4.32 2byeA18 GLU 83 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 2byeA18 GLU 83 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 2byeA18 GLU 83 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 2byeA18 GLU 83 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.26 2byeA18 GLU 84 H 0.03 -0.03 -0.21 -0.55 8.60 7.85 2byeA18 GLU 84 HA 0.04 0.12 0.70 -0.75 4.29 4.39 2byeA18 GLU 84 HB2 0.06 -0.13 0.22 -0.04 2.09 2.20 2byeA18 GLU 84 HB3 0.08 0.07 0.07 -0.04 1.99 2.16 2byeA18 GLU 84 HG2 0.04 0.07 0.02 -0.04 2.34 2.43 2byeA18 GLU 84 HG3 0.03 -0.09 0.04 -0.04 2.34 2.28 2byeA18 GLU 85 H 0.03 0.36 0.15 -0.55 8.60 8.60 2byeA18 GLU 85 HA 0.05 -0.03 0.31 -0.75 4.29 3.87 2byeA18 GLU 85 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 2byeA18 GLU 85 HB3 0.03 0.04 0.14 -0.04 1.99 2.16 2byeA18 GLU 85 HG2 0.03 -0.25 0.22 -0.04 2.34 2.30 2byeA18 GLU 85 HG3 0.03 0.40 0.11 -0.04 2.34 2.84 2byeA18 ILE 86 H 0.06 0.16 0.13 -0.55 8.25 8.05 2byeA18 ILE 86 HA 0.10 0.12 0.34 -0.75 4.18 3.99 2byeA18 ILE 86 HB 0.08 0.06 -0.00 -0.04 1.89 1.99 2byeA18 ILE 86 HG12 0.06 -0.11 0.03 -0.04 1.49 1.42 2byeA18 ILE 86 HG13 0.05 0.08 -0.12 -0.04 1.21 1.18 2byeA18 ILE 86 HG23 0.09 0.01 0.00 -0.04 0.93 1.00 2byeA18 ILE 86 HD13 0.07 0.02 -0.11 -0.04 0.88 0.83 2byeA18 MET 87 H 0.03 0.14 -0.23 -0.55 8.47 7.87 2byeA18 MET 87 HA 0.00 0.11 0.42 -0.75 4.52 4.29 2byeA18 MET 87 HB2 -0.01 0.05 0.03 -0.04 2.15 2.19 2byeA18 MET 87 HB3 -0.04 0.04 0.00 -0.04 2.03 2.00 2byeA18 MET 87 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.55 2byeA18 MET 87 HG3 -0.05 0.03 0.04 -0.04 2.56 2.54 2byeA18 MET 87 HE3 -0.11 -0.01 -0.13 -0.04 2.10 1.82 2byeA18 GLN 88 H 0.03 0.23 -0.55 -0.55 8.47 7.63 2byeA18 GLN 88 HA -0.03 0.14 0.50 -0.75 4.36 4.21 2byeA18 GLN 88 HB2 0.02 0.19 0.08 -0.04 2.15 2.40 2byeA18 GLN 88 HB3 -0.03 0.02 0.00 -0.04 2.02 1.98 2byeA18 GLN 88 HG2 -0.01 0.05 0.00 -0.04 2.40 2.40 2byeA18 GLN 88 HG3 0.01 -0.12 0.03 -0.04 2.39 2.27 2byeA18 GLN 88 HE21 0.01 -0.02 0.12 -0.04 6.97 7.04 2byeA18 GLN 88 HE22 0.01 0.20 0.21 -0.04 7.69 8.07 2byeA18 ILE 89 H 0.07 0.22 -0.19 -0.55 8.25 7.79 2byeA18 ILE 89 HA 0.14 0.07 0.37 -0.75 4.18 4.01 2byeA18 ILE 89 HB 0.17 0.14 0.18 -0.04 1.89 2.34 2byeA18 ILE 89 HG12 0.12 0.21 -0.01 -0.04 1.49 1.77 2byeA18 ILE 89 HG13 0.18 -0.05 -0.08 -0.04 1.21 1.22 2byeA18 ILE 89 HG23 0.46 -0.00 -0.07 -0.04 0.93 1.28 2byeA18 ILE 89 HD13 0.25 -0.01 -0.13 -0.04 0.88 0.94 2byeA18 LEU 90 H 0.09 0.58 -0.01 -0.55 8.37 8.48 2byeA18 LEU 90 HA 0.17 0.15 0.36 -0.75 4.35 4.28 2byeA18 LEU 90 HB2 0.04 -0.03 0.05 -0.04 1.64 1.66 2byeA18 LEU 90 HB3 0.06 0.02 0.03 -0.04 1.64 1.71 2byeA18 LEU 90 HG 0.10 0.05 0.07 -0.04 1.64 1.83 2byeA18 LEU 90 HD13 0.05 -0.05 -0.17 -0.04 0.93 0.73 2byeA18 LEU 90 HD23 0.10 0.00 -0.00 -0.04 0.89 0.95 2byeA18 SER 91 H 0.01 0.22 -0.55 -0.55 8.46 7.59 2byeA18 SER 91 HA -0.01 0.12 0.59 -0.75 4.49 4.43 2byeA18 SER 91 HB2 -0.04 -0.04 0.07 -0.04 3.95 3.90 2byeA18 SER 91 HB3 -0.04 0.05 0.06 -0.04 3.93 3.95 2byeA18 SER 92 H -0.03 0.21 -0.65 -0.55 8.46 7.44 2byeA18 SER 92 HA -0.22 0.10 0.78 -0.75 4.49 4.38 2byeA18 SER 92 HB2 -0.44 0.11 0.08 -0.04 3.95 3.66 2byeA18 SER 92 HB3 -0.90 0.06 0.18 -0.04 3.93 3.23 2byeA18 TRP 93 H 0.16 0.45 0.07 -0.55 7.97 8.10 2byeA18 TRP 93 HA -0.11 0.13 0.95 -0.75 4.62 4.84 2byeA18 TRP 93 HB2 0.03 0.02 0.10 -0.04 3.23 3.34 2byeA18 TRP 93 HB3 -0.04 -0.01 -0.04 -0.04 3.23 3.10 2byeA18 TRP 93 HD1 -0.12 0.01 -0.03 -0.04 7.22 7.03 2byeA18 TRP 93 HE1 -0.04 -0.02 -0.06 -0.04 10.20 10.04 2byeA18 TRP 93 HE3 0.04 0.07 0.03 -0.04 7.59 7.69 2byeA18 TRP 93 HZ2 0.03 -0.01 -0.05 -0.04 7.44 7.37 2byeA18 TRP 93 HZ3 0.04 -0.09 -0.02 -0.04 7.13 7.03 2byeA18 TRP 93 HH2 0.05 -0.04 -0.05 -0.04 7.19 7.11 2byeA18 PHE 94 H -0.27 0.17 0.00 -0.55 8.34 7.69 2byeA18 PHE 94 HA 0.10 0.17 0.74 -0.75 4.62 4.87 2byeA18 PHE 94 HB2 0.04 0.02 0.00 -0.04 3.15 3.18 2byeA18 PHE 94 HB3 0.05 0.14 -0.10 -0.04 3.06 3.11 2byeA18 PHE 94 HD2 0.01 0.02 -0.34 -0.04 7.28 6.93 2byeA18 PHE 94 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.27 2byeA18 PHE 94 HZ -0.02 -0.04 -0.02 -0.04 7.32 7.20 2byeA18 PRO 95 HA -0.02 0.04 0.47 -0.51 4.44 4.42 2byeA18 PRO 95 HB2 0.03 0.12 -0.26 -0.04 2.28 2.13 2byeA18 PRO 95 HB3 -0.02 0.00 0.01 -0.04 2.02 1.98 2byeA18 PRO 95 HG2 0.06 -0.06 0.00 -0.04 2.03 1.99 2byeA18 PRO 95 HG3 0.02 0.05 -0.01 -0.04 2.03 2.05 2byeA18 PRO 95 HD2 0.13 0.14 0.14 -0.04 3.68 4.05 2byeA18 PRO 95 HD3 0.15 0.20 0.04 -0.04 3.65 4.00 2byeA18 GLU 96 H 0.00 0.07 0.15 -0.55 8.60 8.28 2byeA18 GLU 96 HA 0.07 0.20 0.69 -0.75 4.29 4.49 2byeA18 GLU 96 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2byeA18 GLU 96 HB3 0.03 0.00 0.07 -0.04 1.99 2.05 2byeA18 GLU 96 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 2byeA18 GLU 96 HG3 0.04 0.09 -0.04 -0.04 2.34 2.39 2byeA18 GLU 97 H 0.01 0.03 0.03 -0.55 8.60 8.12 2byeA18 GLU 97 HA 0.03 0.19 0.94 -0.75 4.29 4.68 2byeA18 GLU 97 HB2 0.01 0.01 -0.01 -0.04 2.09 2.05 2byeA18 GLU 97 HB3 0.01 0.03 -0.10 -0.04 1.99 1.89 2byeA18 GLU 97 HG2 -0.01 -0.11 0.10 -0.04 2.34 2.28 2byeA18 GLU 97 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 2byeA18 GLY 98 H 0.04 0.13 0.11 -0.55 8.43 8.16 2byeA18 GLY 98 HA2 0.03 0.05 0.42 -0.51 4.01 3.99 2byeA18 GLY 98 HA3 0.08 0.02 0.32 -0.51 4.01 3.92 2byeA18 TYR 99 H -0.01 0.19 0.22 -0.55 8.29 8.14 2byeA18 TYR 99 HA -0.01 0.19 0.70 -0.75 4.56 4.70 2byeA18 TYR 99 HB2 -0.03 0.06 0.05 -0.04 3.06 3.10 2byeA18 TYR 99 HB3 -0.02 -0.01 -0.20 -0.04 2.98 2.71 2byeA18 TYR 99 HD2 -0.06 0.06 -0.11 -0.04 7.15 6.99 2byeA18 TYR 99 HE2 -0.11 -0.01 -0.08 -0.04 6.85 6.61 2byeA18 MET 100 H 0.05 0.28 0.09 -0.55 8.47 8.34 2byeA18 MET 100 HA -0.29 0.05 0.73 -0.75 4.52 4.26 2byeA18 MET 100 HB2 -0.10 -0.02 0.01 -0.04 2.15 2.00 2byeA18 MET 100 HB3 -0.14 0.01 0.01 -0.04 2.03 1.87 2byeA18 MET 100 HG2 -0.17 0.10 -0.08 -0.04 2.63 2.44 2byeA18 MET 100 HG3 -0.13 0.02 0.01 -0.04 2.56 2.42 2byeA18 MET 100 HE3 -0.06 -0.00 0.08 -0.04 2.10 2.08 2byeA18 GLY 101 H -0.09 0.09 0.07 -0.55 8.43 7.95 2byeA18 GLY 101 HA2 -0.03 0.19 0.81 -0.51 4.01 4.47 2byeA18 GLY 101 HA3 -0.04 0.29 0.34 -0.51 4.01 4.09 2byeA18 ARG 102 H -0.01 0.39 0.26 -0.55 8.46 8.55 2byeA18 ARG 102 HA -0.15 0.17 0.79 -0.75 4.34 4.40 2byeA18 ARG 102 HB2 -0.30 0.05 0.02 -0.04 1.90 1.63 2byeA18 ARG 102 HB3 -0.13 0.04 -0.08 -0.04 1.80 1.59 2byeA18 ARG 102 HG2 0.00 0.03 0.10 -0.04 1.67 1.76 2byeA18 ARG 102 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.56 2byeA18 ARG 102 HD2 0.08 0.08 -0.06 -0.04 3.22 3.27 2byeA18 ARG 102 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.18 2byeA18 ILE 103 H -0.04 0.22 0.16 -0.55 8.25 8.04 2byeA18 ILE 103 HA 0.05 0.48 0.86 -0.75 4.18 4.81 2byeA18 ILE 103 HB 0.09 0.04 0.22 -0.04 1.89 2.20 2byeA18 ILE 103 HG12 0.08 -0.01 -0.16 -0.04 1.49 1.36 2byeA18 ILE 103 HG13 0.06 0.04 -0.05 -0.04 1.21 1.22 2byeA18 ILE 103 HG23 0.08 -0.06 -0.20 -0.04 0.93 0.71 2byeA18 ILE 103 HD13 0.09 0.00 -0.07 -0.04 0.88 0.86 2byeA18 VAL 104 H 0.04 0.53 0.34 -0.55 8.24 8.60 2byeA18 VAL 104 HA 0.06 0.11 0.76 -0.75 4.13 4.31 2byeA18 VAL 104 HB -0.01 0.09 -0.10 -0.04 2.12 2.06 2byeA18 VAL 104 HG13 0.05 0.04 -0.17 -0.04 0.97 0.85 2byeA18 VAL 104 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 2byeA18 LEU 105 H 0.01 0.00 0.12 -0.55 8.37 7.95 2byeA18 LEU 105 HA -0.08 0.15 0.74 -0.75 4.35 4.41 2byeA18 LEU 105 HB2 -0.02 -0.18 -0.05 -0.04 1.64 1.34 2byeA18 LEU 105 HB3 -0.10 0.39 -0.07 -0.04 1.64 1.82 2byeA18 LEU 105 HG -0.22 0.10 -0.10 -0.04 1.64 1.38 2byeA18 LEU 105 HD13 -0.01 0.05 -0.16 -0.04 0.93 0.77 2byeA18 LEU 105 HD23 -0.18 -0.02 -0.08 -0.04 0.89 0.57 2byeA18 LYS 106 H -0.33 0.72 0.43 -0.55 8.42 8.69 2byeA18 LYS 106 HA -0.16 0.18 0.71 -0.75 4.32 4.29 2byeA18 LYS 106 HB2 -1.30 0.01 -0.00 -0.04 1.87 0.54 2byeA18 LYS 106 HB3 -0.34 -0.07 0.19 -0.04 1.79 1.53 2byeA18 LYS 106 HG2 -0.24 0.27 -0.11 -0.04 1.46 1.34 2byeA18 LYS 106 HG3 -0.20 -0.04 -0.06 -0.04 1.46 1.12 2byeA18 LYS 106 HD2 -0.10 0.08 -0.26 -0.04 1.69 1.38 2byeA18 LYS 106 HD3 -0.05 -0.05 -0.12 -0.04 1.68 1.42 2byeA18 LYS 106 HE2 -0.07 -0.04 0.05 -0.04 2.99 2.89 2byeA18 LYS 106 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2byeA18 THR 107 H -0.11 0.18 0.21 -0.55 8.28 8.02 2byeA18 THR 107 HA 0.17 0.17 0.69 -0.75 4.39 4.66 2byeA18 THR 107 HB 0.09 -0.05 -0.02 -0.04 4.32 4.30 2byeA18 THR 107 HG23 0.23 0.02 -0.14 -0.04 1.22 1.28 2byeA18 GLN 108 H 0.12 0.07 -0.06 -0.55 8.47 8.06 2byeA18 GLN 108 HA 0.42 0.15 0.61 -0.75 4.36 4.79 2byeA18 GLN 108 HB2 0.16 0.28 0.24 -0.04 2.15 2.79 2byeA18 GLN 108 HB3 0.07 -0.11 0.21 -0.04 2.02 2.14 2byeA18 GLN 108 HG2 0.06 0.05 0.05 -0.04 2.40 2.53 2byeA18 GLN 108 HG3 0.03 -0.00 0.06 -0.04 2.39 2.43 2byeA18 GLN 108 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 2byeA18 GLN 108 HE22 0.00 0.03 -0.02 -0.04 7.69 7.67 2byeA18 GLN 109 H 0.15 0.51 -0.90 -0.55 8.47 7.68 2byeA18 GLN 109 HA 0.06 -0.06 0.36 -0.75 4.36 3.96 2byeA18 GLN 109 HB2 0.05 0.05 -0.03 -0.04 2.15 2.18 2byeA18 GLN 109 HB3 0.06 -0.04 0.06 -0.04 2.02 2.06 2byeA18 GLN 109 HG2 0.17 0.17 0.19 -0.04 2.40 2.89 2byeA18 GLN 109 HG3 0.10 -0.01 0.01 -0.04 2.39 2.46 2byeA18 GLN 109 HE21 0.06 0.01 -0.02 -0.04 6.97 6.97 2byeA18 GLN 109 HE22 0.05 -0.01 0.00 -0.04 7.69 7.69 2byeA18 GLU 110 H 0.04 0.07 0.09 -0.55 8.60 8.25 2byeA18 GLU 110 HA 0.03 0.27 0.70 -0.75 4.29 4.53 2byeA18 GLU 110 HB2 0.02 0.15 -0.04 -0.04 2.09 2.18 2byeA18 GLU 110 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 2byeA18 GLU 110 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 2byeA18 GLU 110 HG3 0.01 0.03 0.04 -0.04 2.34 2.38