============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 8 1.000 13.308 12.445 56.109 -99.200 -91.000 PHE 22 1.000 11.503 27.961 61.517 -99.200 -91.000 PHE 30 1.000 9.941 17.035 56.038 -99.200 -91.000 HIS 31 0.900 2.001 19.904 58.254 -99.200 -91.000 HIS 40 0.900 3.956 11.929 62.756 -99.200 -91.000 PHE 41 1.000 5.857 19.879 63.886 -99.200 -91.000 HIS 48 0.900 23.244 12.403 55.494 -99.200 -91.000 HIS 65 0.900 17.878 26.228 65.521 -99.200 -91.000 TYR 83 0.840 5.196 19.936 72.120 -99.200 -91.000 TYR 98 0.840 19.550 4.102 58.934 -99.200 -91.000 HIS 99 0.900 19.196 14.444 56.565 -99.200 -91.000 HIS 101 0.900 13.891 10.920 60.754 -99.200 -91.000 HIS 103 0.900 9.067 10.579 63.589 -99.200 -91.000 TRP 112 1.040 5.072 5.477 79.598 -99.200 -91.000 TRP6 112 1.020 6.394 6.966 78.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5rhnA1 ARG 12 HA 0.00 0.01 0.21 -0.75 4.34 3.81 5rhnA1 PRO 13 HA 0.03 -0.02 0.61 -0.51 4.44 4.56 5rhnA1 PRO 13 HB2 0.03 0.06 -0.03 -0.04 2.28 2.30 5rhnA1 PRO 13 HB3 0.03 -0.03 0.09 -0.04 2.02 2.07 5rhnA1 PRO 13 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 5rhnA1 PRO 13 HG3 0.02 0.02 0.02 -0.04 2.03 2.05 5rhnA1 PRO 13 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 5rhnA1 PRO 13 HD3 0.01 0.18 0.15 -0.04 3.65 3.94 5rhnA1 GLY 14 H 0.08 0.06 0.20 -0.55 8.43 8.23 5rhnA1 GLY 14 HA2 0.20 0.29 0.39 -0.51 4.01 4.38 5rhnA1 GLY 14 HA3 0.10 0.12 0.64 -0.51 4.01 4.36 5rhnA1 GLY 15 H 0.02 0.07 -0.26 -0.55 8.43 7.71 5rhnA1 GLY 15 HA2 -0.19 0.04 0.28 -0.51 4.01 3.63 5rhnA1 GLY 15 HA3 -0.57 0.01 0.40 -0.51 4.01 3.35 5rhnA1 ASP 16 H -0.22 0.11 0.02 -0.55 8.40 7.76 5rhnA1 ASP 16 HA -0.05 0.30 0.97 -0.75 4.63 5.09 5rhnA1 ASP 16 HB2 -0.04 -0.05 0.14 -0.04 2.71 2.72 5rhnA1 ASP 16 HB3 -0.03 -0.01 0.15 -0.04 2.70 2.77 5rhnA1 THR 17 H -0.04 0.22 -0.15 -0.55 8.28 7.77 5rhnA1 THR 17 HA -0.03 0.25 0.73 -0.75 4.39 4.59 5rhnA1 THR 17 HB -0.07 -0.11 0.12 -0.04 4.32 4.21 5rhnA1 THR 17 HG23 0.10 0.04 -0.24 -0.04 1.22 1.07 5rhnA1 ILE 18 H -0.15 0.18 0.12 -0.55 8.25 7.85 5rhnA1 ILE 18 HA -0.04 0.14 0.39 -0.75 4.18 3.91 5rhnA1 ILE 18 HB -0.33 -0.06 0.10 -0.04 1.89 1.56 5rhnA1 ILE 18 HG12 -0.06 0.07 0.03 -0.04 1.49 1.49 5rhnA1 ILE 18 HG13 -0.11 -0.06 0.10 -0.04 1.21 1.10 5rhnA1 ILE 18 HG23 0.03 0.03 -0.10 -0.04 0.93 0.85 5rhnA1 ILE 18 HD13 -0.12 0.01 0.01 -0.04 0.88 0.75 5rhnA1 PHE 19 H -0.18 0.04 -0.16 -0.55 8.34 7.49 5rhnA1 PHE 19 HA -0.15 0.10 0.33 -0.75 4.62 4.14 5rhnA1 PHE 19 HB2 -0.29 -0.02 -0.04 -0.04 3.15 2.76 5rhnA1 PHE 19 HB3 -0.35 0.12 -0.04 -0.04 3.06 2.74 5rhnA1 PHE 19 HD2 -0.02 0.08 -0.15 -0.04 7.28 7.14 5rhnA1 PHE 19 HE2 -0.59 0.04 -0.04 -0.04 7.38 6.75 5rhnA1 PHE 19 HZ -0.32 -0.00 -0.03 -0.04 7.32 6.92 5rhnA1 GLY 20 H -0.01 -0.06 -0.46 -0.55 8.43 7.36 5rhnA1 GLY 20 HA2 -0.01 0.16 0.51 -0.51 4.01 4.16 5rhnA1 GLY 20 HA3 -0.01 0.20 0.10 -0.51 4.01 3.79 5rhnA1 LYS 21 H -0.02 0.35 -0.23 -0.55 8.42 7.97 5rhnA1 LYS 21 HA -0.03 0.07 0.41 -0.75 4.32 4.02 5rhnA1 LYS 21 HB2 -0.03 0.19 0.07 -0.04 1.87 2.06 5rhnA1 LYS 21 HB3 -0.03 -0.09 -0.04 -0.04 1.79 1.59 5rhnA1 LYS 21 HG2 -0.02 0.00 -0.03 -0.04 1.46 1.37 5rhnA1 LYS 21 HG3 -0.02 0.13 -0.00 -0.04 1.46 1.52 5rhnA1 LYS 21 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 5rhnA1 LYS 21 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.54 5rhnA1 LYS 21 HE2 -0.02 -0.02 -0.10 -0.04 2.99 2.81 5rhnA1 LYS 21 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 5rhnA1 ILE 22 H -0.05 0.22 -0.39 -0.55 8.25 7.48 5rhnA1 ILE 22 HA -0.13 0.22 0.56 -0.75 4.18 4.07 5rhnA1 ILE 22 HB -0.22 0.08 0.06 -0.04 1.89 1.78 5rhnA1 ILE 22 HG12 -0.20 0.10 -0.15 -0.04 1.49 1.21 5rhnA1 ILE 22 HG13 -0.07 0.14 -0.08 -0.04 1.21 1.17 5rhnA1 ILE 22 HG23 -0.61 -0.01 -0.22 -0.04 0.93 0.06 5rhnA1 ILE 22 HD13 -0.49 -0.04 -0.12 -0.04 0.88 0.19 5rhnA1 ILE 23 H -0.07 0.43 -0.16 -0.55 8.25 7.89 5rhnA1 ILE 23 HA -0.04 -0.01 0.35 -0.75 4.18 3.72 5rhnA1 ILE 23 HB -0.00 0.18 0.24 -0.04 1.89 2.27 5rhnA1 ILE 23 HG12 0.03 -0.10 -0.04 -0.04 1.49 1.34 5rhnA1 ILE 23 HG13 -0.05 0.01 0.03 -0.04 1.21 1.16 5rhnA1 ILE 23 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 5rhnA1 ILE 23 HD13 0.05 0.02 -0.01 -0.04 0.88 0.90 5rhnA1 ARG 24 H -0.03 0.45 -0.17 -0.55 8.46 8.17 5rhnA1 ARG 24 HA -0.01 0.05 0.36 -0.75 4.34 3.98 5rhnA1 ARG 24 HB2 -0.02 -0.03 0.02 -0.04 1.90 1.83 5rhnA1 ARG 24 HB3 -0.01 -0.05 0.11 -0.04 1.80 1.80 5rhnA1 ARG 24 HG2 -0.00 -0.09 0.02 -0.04 1.67 1.55 5rhnA1 ARG 24 HG3 -0.00 0.18 0.06 -0.04 1.67 1.86 5rhnA1 ARG 24 HD2 -0.01 -0.08 -0.02 -0.04 3.22 3.06 5rhnA1 ARG 24 HD3 -0.00 -0.09 0.02 -0.04 3.22 3.10 5rhnA1 LYS 25 H -0.05 0.33 -0.99 -0.55 8.42 7.16 5rhnA1 LYS 25 HA -0.06 0.13 0.22 -0.75 4.32 3.86 5rhnA1 LYS 25 HB2 -0.03 0.11 -0.33 -0.04 1.87 1.58 5rhnA1 LYS 25 HB3 -0.03 -0.08 0.15 -0.04 1.79 1.79 5rhnA1 LYS 25 HG2 -0.04 -0.10 -0.01 -0.04 1.46 1.27 5rhnA1 LYS 25 HG3 -0.05 0.10 0.01 -0.04 1.46 1.48 5rhnA1 LYS 25 HD2 -0.03 0.24 -0.11 -0.04 1.69 1.75 5rhnA1 LYS 25 HD3 -0.03 -0.08 -0.10 -0.04 1.68 1.44 5rhnA1 LYS 25 HE2 -0.04 -0.08 -0.02 -0.04 2.99 2.82 5rhnA1 LYS 25 HE3 -0.04 0.03 0.00 -0.04 2.99 2.94 5rhnA1 GLU 26 H -0.04 0.31 -0.22 -0.55 8.60 8.11 5rhnA1 GLU 26 HA -0.02 0.05 0.45 -0.75 4.29 4.01 5rhnA1 GLU 26 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 5rhnA1 GLU 26 HB3 -0.02 -0.07 -0.01 -0.04 1.99 1.84 5rhnA1 GLU 26 HG2 -0.02 -0.00 -0.03 -0.04 2.34 2.25 5rhnA1 GLU 26 HG3 -0.02 0.05 -0.12 -0.04 2.34 2.21 5rhnA1 ILE 27 H -0.05 0.35 -0.08 -0.55 8.25 7.91 5rhnA1 ILE 27 HA -0.03 0.20 0.85 -0.75 4.18 4.45 5rhnA1 ILE 27 HB -0.04 0.04 0.02 -0.04 1.89 1.87 5rhnA1 ILE 27 HG12 -0.05 -0.09 -0.30 -0.04 1.49 1.01 5rhnA1 ILE 27 HG13 -0.08 0.04 -0.25 -0.04 1.21 0.88 5rhnA1 ILE 27 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 5rhnA1 ILE 27 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 5rhnA1 PRO 28 HA -0.06 0.13 0.53 -0.51 4.44 4.54 5rhnA1 PRO 28 HB2 -0.03 0.00 -0.02 -0.04 2.28 2.20 5rhnA1 PRO 28 HB3 -0.03 0.04 0.06 -0.04 2.02 2.06 5rhnA1 PRO 28 HG2 -0.02 -0.00 0.01 -0.04 2.03 1.97 5rhnA1 PRO 28 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 5rhnA1 PRO 28 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 5rhnA1 PRO 28 HD3 -0.03 0.18 0.14 -0.04 3.65 3.90 5rhnA1 ALA 29 H -0.06 0.31 0.22 -0.55 8.40 8.33 5rhnA1 ALA 29 HA -0.05 0.10 0.52 -0.75 4.34 4.15 5rhnA1 ALA 29 HB3 -0.30 0.03 -0.12 -0.04 1.41 0.98 5rhnA1 LYS 30 H 0.08 0.20 0.08 -0.55 8.42 8.22 5rhnA1 LYS 30 HA 0.06 0.14 0.64 -0.75 4.32 4.40 5rhnA1 LYS 30 HB2 0.28 -0.17 0.31 -0.04 1.87 2.24 5rhnA1 LYS 30 HB3 0.21 0.08 0.11 -0.04 1.79 2.15 5rhnA1 LYS 30 HG2 0.07 0.04 0.05 -0.04 1.46 1.58 5rhnA1 LYS 30 HG3 0.05 0.03 0.00 -0.04 1.46 1.51 5rhnA1 LYS 30 HD2 0.05 0.05 -0.02 -0.04 1.69 1.73 5rhnA1 LYS 30 HD3 0.06 -0.13 0.01 -0.04 1.68 1.57 5rhnA1 LYS 30 HE2 0.24 -0.15 0.11 -0.04 2.99 3.15 5rhnA1 LYS 30 HE3 0.13 0.09 -0.10 -0.04 2.99 3.06 5rhnA1 ILE 31 H 0.02 0.29 0.11 -0.55 8.25 8.12 5rhnA1 ILE 31 HA 0.08 0.14 0.72 -0.75 4.18 4.36 5rhnA1 ILE 31 HB -0.01 -0.00 0.12 -0.04 1.89 1.96 5rhnA1 ILE 31 HG12 -0.01 -0.01 -0.08 -0.04 1.49 1.35 5rhnA1 ILE 31 HG13 -0.04 0.03 -0.09 -0.04 1.21 1.07 5rhnA1 ILE 31 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.76 5rhnA1 ILE 31 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.80 5rhnA1 ILE 32 H -0.00 0.62 0.44 -0.55 8.25 8.77 5rhnA1 ILE 32 HA -0.03 0.17 0.81 -0.75 4.18 4.38 5rhnA1 ILE 32 HB -0.21 -0.04 -0.02 -0.04 1.89 1.58 5rhnA1 ILE 32 HG12 -0.28 0.03 -0.08 -0.04 1.49 1.13 5rhnA1 ILE 32 HG13 -0.28 0.09 -0.05 -0.04 1.21 0.93 5rhnA1 ILE 32 HG23 -0.24 -0.01 -0.10 -0.04 0.93 0.54 5rhnA1 ILE 32 HD13 -0.98 -0.02 -0.17 -0.04 0.88 -0.33 5rhnA1 PHE 33 H 0.08 0.30 0.32 -0.55 8.34 8.48 5rhnA1 PHE 33 HA -0.04 0.15 0.59 -0.75 4.62 4.56 5rhnA1 PHE 33 HB2 -0.10 0.13 -0.17 -0.04 3.15 2.96 5rhnA1 PHE 33 HB3 -0.09 -0.08 -0.04 -0.04 3.06 2.81 5rhnA1 PHE 33 HD2 -0.03 0.01 -0.20 -0.04 7.28 7.01 5rhnA1 PHE 33 HE2 0.01 -0.05 -0.12 -0.04 7.38 7.18 5rhnA1 PHE 33 HZ 0.03 -0.04 -0.07 -0.04 7.32 7.19 5rhnA1 GLU 34 H -0.86 0.34 0.16 -0.55 8.60 7.69 5rhnA1 GLU 34 HA -0.09 0.17 0.85 -0.75 4.29 4.47 5rhnA1 GLU 34 HB2 -0.07 0.03 -0.02 -0.04 2.09 1.99 5rhnA1 GLU 34 HB3 -0.17 -0.04 0.05 -0.04 1.99 1.80 5rhnA1 GLU 34 HG2 -0.10 -0.03 -0.15 -0.04 2.34 2.02 5rhnA1 GLU 34 HG3 -0.04 0.11 0.15 -0.04 2.34 2.52 5rhnA1 ASP 35 H -0.03 0.63 0.32 -0.55 8.40 8.77 5rhnA1 ASP 35 HA -0.16 0.22 0.56 -0.75 4.63 4.51 5rhnA1 ASP 35 HB2 0.07 -0.10 0.25 -0.04 2.71 2.88 5rhnA1 ASP 35 HB3 -0.05 0.12 0.08 -0.04 2.70 2.81 5rhnA1 ASP 36 H 0.02 0.15 0.16 -0.55 8.40 8.18 5rhnA1 ASP 36 HA 0.00 0.18 0.39 -0.75 4.63 4.45 5rhnA1 ASP 36 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 5rhnA1 ASP 36 HB3 -0.00 0.03 0.13 -0.04 2.70 2.82 5rhnA1 GLN 37 H 0.10 -0.06 -0.28 -0.55 8.47 7.69 5rhnA1 GLN 37 HA 0.05 0.25 0.96 -0.75 4.36 4.87 5rhnA1 GLN 37 HB2 0.11 -0.00 -0.02 -0.04 2.15 2.20 5rhnA1 GLN 37 HB3 0.07 -0.03 0.02 -0.04 2.02 2.04 5rhnA1 GLN 37 HG2 -0.04 0.02 -0.04 -0.04 2.40 2.29 5rhnA1 GLN 37 HG3 -0.03 -0.07 -0.20 -0.04 2.39 2.05 5rhnA1 GLN 37 HE21 -0.57 0.02 -0.06 -0.04 6.97 6.33 5rhnA1 GLN 37 HE22 -0.18 -0.04 -0.05 -0.04 7.69 7.39 5rhnA1 CYS 38 H 0.17 0.07 0.04 -0.55 8.50 8.23 5rhnA1 CYS 38 HA 0.13 0.14 0.79 -0.75 4.58 4.89 5rhnA1 CYS 38 HB2 0.13 0.24 0.10 -0.04 2.97 3.39 5rhnA1 CYS 38 HB3 0.18 -0.04 -0.23 -0.04 2.97 2.84 5rhnA1 LEU 39 H 0.13 0.59 0.34 -0.55 8.37 8.88 5rhnA1 LEU 39 HA 0.12 0.19 0.96 -0.75 4.35 4.86 5rhnA1 LEU 39 HB2 0.07 0.01 -0.25 -0.04 1.64 1.44 5rhnA1 LEU 39 HB3 0.13 -0.01 0.01 -0.04 1.64 1.72 5rhnA1 LEU 39 HG 0.17 -0.03 -0.19 -0.04 1.64 1.55 5rhnA1 LEU 39 HD13 0.01 0.04 0.05 -0.04 0.93 0.99 5rhnA1 LEU 39 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 5rhnA1 ALA 40 H 0.15 0.67 0.43 -0.55 8.40 9.10 5rhnA1 ALA 40 HA -0.03 0.37 1.16 -0.75 4.34 5.08 5rhnA1 ALA 40 HB3 0.01 -0.04 0.05 -0.04 1.41 1.39 5rhnA1 PHE 41 H -0.41 0.50 0.36 -0.55 8.34 8.24 5rhnA1 PHE 41 HA -0.15 0.22 0.86 -0.75 4.62 4.80 5rhnA1 PHE 41 HB2 -0.04 -0.01 -0.05 -0.04 3.15 3.02 5rhnA1 PHE 41 HB3 -0.07 0.00 -0.27 -0.04 3.06 2.68 5rhnA1 PHE 41 HD2 -0.09 0.11 -0.31 -0.04 7.28 6.96 5rhnA1 PHE 41 HE2 -0.26 -0.01 -0.12 -0.04 7.38 6.95 5rhnA1 PHE 41 HZ -1.19 -0.05 -0.10 -0.04 7.32 5.94 5rhnA1 HIS 42 H 0.13 0.31 0.26 -0.55 8.41 8.56 5rhnA1 HIS 42 HA 0.09 0.03 0.68 -0.75 4.63 4.67 5rhnA1 HIS 42 HB2 0.07 -0.07 0.18 -0.04 3.26 3.40 5rhnA1 HIS 42 HB3 0.06 0.17 0.14 -0.04 3.20 3.53 5rhnA1 HIS 42 HD2 0.11 -0.02 0.01 -0.04 6.97 7.03 5rhnA1 HIS 42 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.67 5rhnA1 ASP 43 H 0.05 0.64 0.41 -0.55 8.40 8.94 5rhnA1 ASP 43 HA -0.02 0.03 0.53 -0.75 4.63 4.41 5rhnA1 ASP 43 HB2 -0.55 -0.01 -0.14 -0.04 2.71 1.97 5rhnA1 ASP 43 HB3 -0.46 0.02 -0.11 -0.04 2.70 2.11 5rhnA1 ILE 44 H 0.06 0.08 0.12 -0.55 8.25 7.96 5rhnA1 ILE 44 HA 0.05 0.16 0.50 -0.75 4.18 4.14 5rhnA1 ILE 44 HB 0.08 0.01 0.09 -0.04 1.89 2.03 5rhnA1 ILE 44 HG12 0.03 0.01 0.01 -0.04 1.49 1.50 5rhnA1 ILE 44 HG13 0.04 0.03 0.09 -0.04 1.21 1.33 5rhnA1 ILE 44 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 5rhnA1 ILE 44 HD13 0.03 -0.00 -0.00 -0.04 0.88 0.87 5rhnA1 SER 45 H 0.00 -0.01 -0.26 -0.55 8.46 7.65 5rhnA1 SER 45 HA 0.04 0.24 0.76 -0.75 4.49 4.76 5rhnA1 SER 45 HB2 0.05 -0.06 0.14 -0.04 3.95 4.04 5rhnA1 SER 45 HB3 0.05 0.05 0.05 -0.04 3.93 4.05 5rhnA1 PRO 46 HA 0.21 -0.07 0.46 -0.51 4.44 4.53 5rhnA1 PRO 46 HB2 0.13 0.19 -0.02 -0.04 2.28 2.54 5rhnA1 PRO 46 HB3 0.11 0.05 0.09 -0.04 2.02 2.23 5rhnA1 PRO 46 HG2 0.06 -0.00 0.02 -0.04 2.03 2.07 5rhnA1 PRO 46 HG3 0.05 0.06 0.02 -0.04 2.03 2.12 5rhnA1 PRO 46 HD2 0.04 0.15 -0.04 -0.04 3.68 3.79 5rhnA1 PRO 46 HD3 0.03 0.28 -0.32 -0.04 3.65 3.61 5rhnA1 GLN 47 H 0.61 0.08 0.15 -0.55 8.47 8.77 5rhnA1 GLN 47 HA 0.09 0.20 0.78 -0.75 4.36 4.68 5rhnA1 GLN 47 HB2 -0.05 -0.04 0.02 -0.04 2.15 2.04 5rhnA1 GLN 47 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 5rhnA1 GLN 47 HG2 0.28 0.05 -0.06 -0.04 2.40 2.64 5rhnA1 GLN 47 HG3 0.08 -0.04 -0.02 -0.04 2.39 2.37 5rhnA1 GLN 47 HE21 0.07 -0.07 -0.11 -0.04 6.97 6.81 5rhnA1 GLN 47 HE22 0.12 0.28 -0.11 -0.04 7.69 7.94 5rhnA1 ALA 48 H 0.14 0.24 -0.07 -0.55 8.40 8.16 5rhnA1 ALA 48 HA 0.03 0.14 0.44 -0.75 4.34 4.19 5rhnA1 ALA 48 HB3 0.00 0.07 -0.02 -0.04 1.41 1.41 5rhnA1 PRO 49 HA 0.05 0.03 0.39 -0.51 4.44 4.41 5rhnA1 PRO 49 HB2 0.05 -0.01 0.14 -0.04 2.28 2.42 5rhnA1 PRO 49 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 5rhnA1 PRO 49 HG2 0.03 0.24 -0.05 -0.04 2.03 2.22 5rhnA1 PRO 49 HG3 0.03 -0.00 0.03 -0.04 2.03 2.05 5rhnA1 PRO 49 HD2 0.04 0.13 -0.00 -0.04 3.68 3.81 5rhnA1 PRO 49 HD3 0.04 0.09 0.03 -0.04 3.65 3.77 5rhnA1 THR 50 H 0.09 0.49 -0.09 -0.55 8.28 8.22 5rhnA1 THR 50 HA 0.18 0.17 0.83 -0.75 4.39 4.81 5rhnA1 THR 50 HB 0.13 -0.08 -0.07 -0.04 4.32 4.26 5rhnA1 THR 50 HG23 0.29 -0.01 -0.17 -0.04 1.22 1.29 5rhnA1 HIS 51 H 0.33 0.27 0.04 -0.55 8.41 8.51 5rhnA1 HIS 51 HA 0.02 0.30 0.83 -0.75 4.63 5.03 5rhnA1 HIS 51 HB2 0.07 0.02 -0.05 -0.04 3.26 3.26 5rhnA1 HIS 51 HB3 0.10 0.02 0.18 -0.04 3.20 3.46 5rhnA1 HIS 51 HD2 0.00 0.18 -0.06 -0.04 6.97 7.05 5rhnA1 HIS 51 HE1 0.10 0.08 -0.02 -0.04 7.75 7.86 5rhnA1 PHE 52 H -0.09 0.59 0.32 -0.55 8.34 8.61 5rhnA1 PHE 52 HA -0.13 0.06 0.97 -0.75 4.62 4.77 5rhnA1 PHE 52 HB2 -0.30 0.10 -0.03 -0.04 3.15 2.88 5rhnA1 PHE 52 HB3 -0.23 -0.02 -0.14 -0.04 3.06 2.64 5rhnA1 PHE 52 HD2 -0.12 0.03 -0.24 -0.04 7.28 6.92 5rhnA1 PHE 52 HE2 -0.15 -0.02 -0.18 -0.04 7.38 6.99 5rhnA1 PHE 52 HZ -0.23 0.09 -0.07 -0.04 7.32 7.07 5rhnA1 LEU 53 H -0.30 0.69 0.37 -0.55 8.37 8.58 5rhnA1 LEU 53 HA -0.29 0.38 1.06 -0.75 4.35 4.76 5rhnA1 LEU 53 HB2 -1.31 -0.01 0.07 -0.04 1.64 0.35 5rhnA1 LEU 53 HB3 -0.56 0.00 0.03 -0.04 1.64 1.08 5rhnA1 LEU 53 HG -0.39 -0.04 -0.19 -0.04 1.64 0.97 5rhnA1 LEU 53 HD13 -0.37 -0.01 -0.07 -0.04 0.93 0.44 5rhnA1 LEU 53 HD23 -0.38 0.01 -0.11 -0.04 0.89 0.37 5rhnA1 VAL 54 H -0.16 0.52 0.35 -0.55 8.24 8.40 5rhnA1 VAL 54 HA -0.05 0.25 0.96 -0.75 4.13 4.54 5rhnA1 VAL 54 HB -0.04 -0.07 0.18 -0.04 2.12 2.15 5rhnA1 VAL 54 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 5rhnA1 VAL 54 HG23 0.05 0.00 -0.17 -0.04 0.95 0.79 5rhnA1 ILE 55 H 0.02 0.67 0.32 -0.55 8.25 8.71 5rhnA1 ILE 55 HA 0.10 0.22 1.01 -0.75 4.18 4.76 5rhnA1 ILE 55 HB 0.19 0.19 0.12 -0.04 1.89 2.36 5rhnA1 ILE 55 HG12 0.13 -0.01 0.02 -0.04 1.49 1.60 5rhnA1 ILE 55 HG13 0.12 0.04 -0.33 -0.04 1.21 1.00 5rhnA1 ILE 55 HG23 -0.35 -0.04 -0.15 -0.04 0.93 0.35 5rhnA1 ILE 55 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.64 5rhnA1 PRO 56 HA 0.14 0.13 0.92 -0.51 4.44 5.12 5rhnA1 PRO 56 HB2 0.09 -0.07 0.10 -0.04 2.28 2.36 5rhnA1 PRO 56 HB3 0.09 -0.05 0.07 -0.04 2.02 2.10 5rhnA1 PRO 56 HG2 0.06 0.20 0.12 -0.04 2.03 2.37 5rhnA1 PRO 56 HG3 0.04 -0.09 0.05 -0.04 2.03 1.98 5rhnA1 PRO 56 HD2 0.27 0.53 0.31 -0.04 3.68 4.75 5rhnA1 PRO 56 HD3 0.12 0.01 0.04 -0.04 3.65 3.78 5rhnA1 LYS 57 H 0.12 0.54 0.28 -0.55 8.42 8.81 5rhnA1 LYS 57 HA 0.16 0.12 0.50 -0.75 4.32 4.35 5rhnA1 LYS 57 HB2 0.08 0.01 0.08 -0.04 1.87 2.00 5rhnA1 LYS 57 HB3 0.08 -0.03 -0.01 -0.04 1.79 1.79 5rhnA1 LYS 57 HG2 0.07 0.02 -0.09 -0.04 1.46 1.42 5rhnA1 LYS 57 HG3 0.09 -0.09 -0.28 -0.04 1.46 1.14 5rhnA1 LYS 57 HD2 0.05 0.13 -0.24 -0.04 1.69 1.59 5rhnA1 LYS 57 HD3 0.04 -0.03 -0.06 -0.04 1.68 1.58 5rhnA1 LYS 57 HE2 0.02 0.00 -0.09 -0.04 2.99 2.88 5rhnA1 LYS 57 HE3 0.04 0.01 -0.18 -0.04 2.99 2.82 5rhnA1 LYS 58 H 0.10 0.03 -0.05 -0.55 8.42 7.95 5rhnA1 LYS 58 HA 0.09 0.03 0.49 -0.75 4.32 4.18 5rhnA1 LYS 58 HB2 0.05 0.01 0.08 -0.04 1.87 1.97 5rhnA1 LYS 58 HB3 0.04 -0.04 0.06 -0.04 1.79 1.81 5rhnA1 LYS 58 HG2 0.01 0.05 -0.38 -0.04 1.46 1.09 5rhnA1 LYS 58 HG3 0.04 0.00 0.01 -0.04 1.46 1.47 5rhnA1 LYS 58 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 5rhnA1 LYS 58 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 5rhnA1 LYS 58 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 5rhnA1 LYS 58 HE3 0.01 0.06 -0.04 -0.04 2.99 2.97 5rhnA1 HIS 59 H 0.14 0.08 0.11 -0.55 8.41 8.20 5rhnA1 HIS 59 HA -0.28 0.25 0.68 -0.75 4.63 4.53 5rhnA1 HIS 59 HB2 0.10 0.02 -0.25 -0.04 3.26 3.09 5rhnA1 HIS 59 HB3 0.03 -0.04 0.12 -0.04 3.20 3.26 5rhnA1 HIS 59 HD2 0.04 -0.01 -0.05 -0.04 6.97 6.90 5rhnA1 HIS 59 HE1 0.15 0.37 0.07 -0.04 7.75 8.30 5rhnA1 ILE 60 H -0.44 0.42 0.14 -0.55 8.25 7.82 5rhnA1 ILE 60 HA -0.22 0.13 0.67 -0.75 4.18 4.01 5rhnA1 ILE 60 HB -0.13 0.00 0.08 -0.04 1.89 1.79 5rhnA1 ILE 60 HG12 -0.06 0.03 -0.08 -0.04 1.49 1.34 5rhnA1 ILE 60 HG13 -0.08 0.01 -0.49 -0.04 1.21 0.61 5rhnA1 ILE 60 HG23 -0.07 -0.00 -0.19 -0.04 0.93 0.63 5rhnA1 ILE 60 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 5rhnA1 SER 61 H -0.26 0.18 0.03 -0.55 8.46 7.86 5rhnA1 SER 61 HA -0.10 0.30 0.35 -0.75 4.49 4.28 5rhnA1 SER 61 HB2 0.17 -0.01 -0.02 -0.04 3.95 4.06 5rhnA1 SER 61 HB3 -0.01 0.06 0.08 -0.04 3.93 4.01 5rhnA1 GLN 62 H -0.03 0.22 -0.08 -0.55 8.47 8.04 5rhnA1 GLN 62 HA -0.01 0.20 0.46 -0.75 4.36 4.25 5rhnA1 GLN 62 HB2 0.03 -0.10 0.14 -0.04 2.15 2.19 5rhnA1 GLN 62 HB3 0.11 0.23 -0.08 -0.04 2.02 2.23 5rhnA1 GLN 62 HG2 0.08 -0.03 -0.14 -0.04 2.40 2.27 5rhnA1 GLN 62 HG3 0.06 -0.14 -0.13 -0.04 2.39 2.14 5rhnA1 GLN 62 HE21 0.09 0.05 -0.06 -0.04 6.97 7.01 5rhnA1 GLN 62 HE22 0.09 -0.00 -0.09 -0.04 7.69 7.65 5rhnA1 ILE 63 H -0.02 0.25 0.12 -0.55 8.25 8.05 5rhnA1 ILE 63 HA -0.01 0.10 0.43 -0.75 4.18 3.94 5rhnA1 ILE 63 HB -0.03 0.03 0.12 -0.04 1.89 1.97 5rhnA1 ILE 63 HG12 -0.01 0.06 -0.00 -0.04 1.49 1.49 5rhnA1 ILE 63 HG13 -0.01 -0.00 0.08 -0.04 1.21 1.23 5rhnA1 ILE 63 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 5rhnA1 ILE 63 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 5rhnA1 SER 64 H 0.01 0.03 -0.25 -0.55 8.46 7.70 5rhnA1 SER 64 HA 0.00 0.14 0.36 -0.75 4.49 4.24 5rhnA1 SER 64 HB2 0.01 0.07 0.06 -0.04 3.95 4.05 5rhnA1 SER 64 HB3 0.02 -0.02 0.05 -0.04 3.93 3.93 5rhnA1 ALA 65 H 0.00 0.26 -0.53 -0.55 8.40 7.58 5rhnA1 ALA 65 HA -0.00 0.19 0.70 -0.75 4.34 4.47 5rhnA1 ALA 65 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.40 5rhnA1 ALA 66 H -0.01 0.39 -0.30 -0.55 8.40 7.94 5rhnA1 ALA 66 HA -0.02 -0.00 0.63 -0.75 4.34 4.19 5rhnA1 ALA 66 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 5rhnA1 GLU 67 H -0.01 0.07 0.18 -0.55 8.60 8.30 5rhnA1 GLU 67 HA -0.00 0.26 0.79 -0.75 4.29 4.58 5rhnA1 GLU 67 HB2 -0.00 -0.08 0.08 -0.04 2.09 2.05 5rhnA1 GLU 67 HB3 -0.00 -0.09 0.12 -0.04 1.99 1.98 5rhnA1 GLU 67 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 5rhnA1 GLU 67 HG3 -0.01 0.13 -0.03 -0.04 2.34 2.39 5rhnA1 ASP 68 H 0.00 0.22 0.14 -0.55 8.40 8.22 5rhnA1 ASP 68 HA 0.00 0.13 0.30 -0.75 4.63 4.31 5rhnA1 ASP 68 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 5rhnA1 ASP 68 HB3 0.00 0.04 0.04 -0.04 2.70 2.74 5rhnA1 ALA 69 H 0.00 0.09 -0.22 -0.55 8.40 7.73 5rhnA1 ALA 69 HA 0.00 0.14 0.54 -0.75 4.34 4.27 5rhnA1 ALA 69 HB3 0.00 0.03 0.07 -0.04 1.41 1.46 5rhnA1 ASP 70 H 0.00 0.47 -0.40 -0.55 8.40 7.93 5rhnA1 ASP 70 HA 0.01 0.07 0.53 -0.75 4.63 4.48 5rhnA1 ASP 70 HB2 0.00 0.33 0.11 -0.04 2.71 3.10 5rhnA1 ASP 70 HB3 0.00 -0.05 0.13 -0.04 2.70 2.74 5rhnA1 GLU 71 H 0.01 0.36 -0.60 -0.55 8.60 7.82 5rhnA1 GLU 71 HA 0.01 0.05 0.37 -0.75 4.29 3.97 5rhnA1 GLU 71 HB2 0.01 0.35 0.17 -0.04 2.09 2.58 5rhnA1 GLU 71 HB3 0.01 -0.05 0.06 -0.04 1.99 1.96 5rhnA1 GLU 71 HG2 0.01 -0.03 -0.12 -0.04 2.34 2.16 5rhnA1 GLU 71 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 5rhnA1 SER 72 H 0.01 0.24 -0.11 -0.55 8.46 8.05 5rhnA1 SER 72 HA 0.03 0.11 0.49 -0.75 4.49 4.36 5rhnA1 SER 72 HB2 0.00 0.03 0.05 -0.04 3.95 4.00 5rhnA1 SER 72 HB3 0.00 0.02 -0.04 -0.04 3.93 3.88 5rhnA1 LEU 73 H 0.02 0.16 -0.22 -0.55 8.37 7.78 5rhnA1 LEU 73 HA 0.07 0.05 0.47 -0.75 4.35 4.19 5rhnA1 LEU 73 HB2 0.02 0.00 0.10 -0.04 1.64 1.72 5rhnA1 LEU 73 HB3 0.03 0.11 0.15 -0.04 1.64 1.88 5rhnA1 LEU 73 HG 0.06 0.02 -0.22 -0.04 1.64 1.46 5rhnA1 LEU 73 HD13 0.09 -0.01 0.04 -0.04 0.93 1.01 5rhnA1 LEU 73 HD23 0.03 0.00 0.01 -0.04 0.89 0.90 5rhnA1 LEU 74 H 0.03 0.58 -0.11 -0.55 8.37 8.32 5rhnA1 LEU 74 HA 0.04 0.03 0.36 -0.75 4.35 4.02 5rhnA1 LEU 74 HB2 0.02 0.12 0.10 -0.04 1.64 1.85 5rhnA1 LEU 74 HB3 0.02 -0.02 -0.00 -0.04 1.64 1.59 5rhnA1 LEU 74 HG 0.01 0.15 0.03 -0.04 1.64 1.79 5rhnA1 LEU 74 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.80 5rhnA1 LEU 74 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 5rhnA1 GLY 75 H 0.05 0.42 -0.24 -0.55 8.43 8.10 5rhnA1 GLY 75 HA2 0.03 0.04 0.43 -0.51 4.01 4.00 5rhnA1 GLY 75 HA3 0.04 0.07 0.29 -0.51 4.01 3.91 5rhnA1 HIS 76 H 0.14 0.43 -0.37 -0.55 8.41 8.07 5rhnA1 HIS 76 HA 0.01 0.00 0.44 -0.75 4.63 4.33 5rhnA1 HIS 76 HB2 0.03 0.14 0.14 -0.04 3.26 3.53 5rhnA1 HIS 76 HB3 0.03 0.14 0.10 -0.04 3.20 3.43 5rhnA1 HIS 76 HD2 0.07 0.02 -0.18 -0.04 6.97 6.84 5rhnA1 HIS 76 HE1 0.08 0.03 -0.03 -0.04 7.75 7.78 5rhnA1 LEU 77 H 0.06 0.46 -0.27 -0.55 8.37 8.07 5rhnA1 LEU 77 HA -0.04 0.00 0.28 -0.75 4.35 3.83 5rhnA1 LEU 77 HB2 0.01 0.14 0.05 -0.04 1.64 1.80 5rhnA1 LEU 77 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.55 5rhnA1 LEU 77 HG 0.07 0.26 0.02 -0.04 1.64 1.95 5rhnA1 LEU 77 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 5rhnA1 LEU 77 HD23 0.09 -0.04 -0.27 -0.04 0.89 0.63 5rhnA1 MET 78 H -0.01 0.31 -0.37 -0.55 8.47 7.85 5rhnA1 MET 78 HA -0.03 0.05 0.39 -0.75 4.52 4.18 5rhnA1 MET 78 HB2 0.00 0.14 0.05 -0.04 2.15 2.30 5rhnA1 MET 78 HB3 0.01 -0.02 0.01 -0.04 2.03 1.98 5rhnA1 MET 78 HG2 0.00 -0.04 -0.04 -0.04 2.63 2.51 5rhnA1 MET 78 HG3 0.01 0.20 0.08 -0.04 2.56 2.80 5rhnA1 MET 78 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.04 5rhnA1 ILE 79 H -0.06 0.44 -0.13 -0.55 8.25 7.95 5rhnA1 ILE 79 HA -0.04 0.05 0.47 -0.75 4.18 3.91 5rhnA1 ILE 79 HB -0.10 0.06 0.14 -0.04 1.89 1.94 5rhnA1 ILE 79 HG12 0.01 0.20 0.04 -0.04 1.49 1.70 5rhnA1 ILE 79 HG13 0.03 -0.04 -0.02 -0.04 1.21 1.14 5rhnA1 ILE 79 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 5rhnA1 ILE 79 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 5rhnA1 VAL 80 H -0.26 0.63 -0.17 -0.55 8.24 7.89 5rhnA1 VAL 80 HA -0.41 0.02 0.42 -0.75 4.13 3.41 5rhnA1 VAL 80 HB -0.23 0.13 0.06 -0.04 2.12 2.04 5rhnA1 VAL 80 HG13 -0.41 -0.01 -0.21 -0.04 0.97 0.30 5rhnA1 VAL 80 HG23 -0.51 0.01 -0.06 -0.04 0.95 0.34 5rhnA1 GLY 81 H -0.10 0.48 -0.24 -0.55 8.43 8.02 5rhnA1 GLY 81 HA2 0.11 -0.01 0.22 -0.51 4.01 3.83 5rhnA1 GLY 81 HA3 -0.06 0.09 0.24 -0.51 4.01 3.77 5rhnA1 LYS 82 H -0.06 0.46 -0.38 -0.55 8.42 7.89 5rhnA1 LYS 82 HA -0.06 0.02 0.36 -0.75 4.32 3.89 5rhnA1 LYS 82 HB2 0.09 -0.03 0.06 -0.04 1.87 1.95 5rhnA1 LYS 82 HB3 -0.01 0.13 0.19 -0.04 1.79 2.05 5rhnA1 LYS 82 HG2 0.02 -0.01 -0.40 -0.04 1.46 1.02 5rhnA1 LYS 82 HG3 0.08 -0.03 -0.04 -0.04 1.46 1.42 5rhnA1 LYS 82 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 5rhnA1 LYS 82 HD3 -0.02 0.10 0.02 -0.04 1.68 1.74 5rhnA1 LYS 82 HE2 0.01 -0.00 -0.09 -0.04 2.99 2.86 5rhnA1 LYS 82 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 5rhnA1 LYS 83 H -0.13 0.44 -0.21 -0.55 8.42 7.96 5rhnA1 LYS 83 HA -0.07 0.05 0.44 -0.75 4.32 3.98 5rhnA1 LYS 83 HB2 -0.29 0.05 0.16 -0.04 1.87 1.75 5rhnA1 LYS 83 HB3 -0.18 -0.04 0.00 -0.04 1.79 1.53 5rhnA1 LYS 83 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.31 5rhnA1 LYS 83 HG3 -0.10 0.16 0.06 -0.04 1.46 1.53 5rhnA1 LYS 83 HD2 -0.21 -0.02 -0.15 -0.04 1.69 1.27 5rhnA1 LYS 83 HD3 -0.16 -0.03 -0.04 -0.04 1.68 1.42 5rhnA1 LYS 83 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 5rhnA1 LYS 83 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.85 5rhnA1 CYS 84 H -0.17 0.70 -0.10 -0.55 8.50 8.38 5rhnA1 CYS 84 HA -0.20 0.05 0.43 -0.75 4.58 4.10 5rhnA1 CYS 84 HB2 -0.13 0.10 0.03 -0.04 2.97 2.92 5rhnA1 CYS 84 HB3 -0.71 -0.03 -0.11 -0.04 2.97 2.08 5rhnA1 ALA 85 H -0.03 0.57 -0.22 -0.55 8.40 8.17 5rhnA1 ALA 85 HA 0.05 0.00 0.29 -0.75 4.34 3.93 5rhnA1 ALA 85 HB3 -0.40 0.04 -0.00 -0.04 1.41 1.02 5rhnA1 ALA 86 H -0.06 0.29 -0.61 -0.55 8.40 7.47 5rhnA1 ALA 86 HA 0.02 0.01 0.38 -0.75 4.34 4.00 5rhnA1 ALA 86 HB3 -0.00 0.06 0.09 -0.04 1.41 1.51 5rhnA1 ASP 87 H -0.06 0.43 -0.08 -0.55 8.40 8.14 5rhnA1 ASP 87 HA -0.02 -0.00 0.36 -0.75 4.63 4.21 5rhnA1 ASP 87 HB2 -0.10 0.12 0.18 -0.04 2.71 2.87 5rhnA1 ASP 87 HB3 -0.04 -0.03 -0.02 -0.04 2.70 2.57 5rhnA1 LEU 88 H -0.05 0.48 -0.31 -0.55 8.37 7.95 5rhnA1 LEU 88 HA -0.00 0.11 0.62 -0.75 4.35 4.32 5rhnA1 LEU 88 HB2 0.02 0.01 -0.01 -0.04 1.64 1.61 5rhnA1 LEU 88 HB3 0.04 -0.05 0.10 -0.04 1.64 1.70 5rhnA1 LEU 88 HG -0.20 0.17 -0.04 -0.04 1.64 1.53 5rhnA1 LEU 88 HD13 -0.21 -0.04 -0.12 -0.04 0.93 0.52 5rhnA1 LEU 88 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 5rhnA1 GLY 89 H 0.01 0.43 -0.63 -0.55 8.43 7.69 5rhnA1 GLY 89 HA2 0.02 0.04 0.26 -0.51 4.01 3.82 5rhnA1 GLY 89 HA3 0.03 0.05 0.46 -0.51 4.01 4.04 5rhnA1 LEU 90 H 0.05 0.65 -0.03 -0.55 8.37 8.49 5rhnA1 LEU 90 HA 0.08 0.07 0.62 -0.75 4.35 4.37 5rhnA1 LEU 90 HB2 0.11 0.04 0.07 -0.04 1.64 1.81 5rhnA1 LEU 90 HB3 0.20 0.12 0.10 -0.04 1.64 2.02 5rhnA1 LEU 90 HG 0.08 0.08 -0.16 -0.04 1.64 1.59 5rhnA1 LEU 90 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.81 5rhnA1 LEU 90 HD23 0.09 -0.02 -0.16 -0.04 0.89 0.76 5rhnA1 LYS 91 H 0.05 0.51 -0.15 -0.55 8.42 8.28 5rhnA1 LYS 91 HA 0.05 0.07 0.32 -0.75 4.32 4.01 5rhnA1 LYS 91 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 5rhnA1 LYS 91 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 5rhnA1 LYS 91 HG2 0.03 0.13 -0.04 -0.04 1.46 1.55 5rhnA1 LYS 91 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 5rhnA1 LYS 91 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 5rhnA1 LYS 91 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 5rhnA1 LYS 91 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 5rhnA1 LYS 91 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 5rhnA1 LYS 92 H 0.05 0.09 -0.10 -0.55 8.42 7.90 5rhnA1 LYS 92 HA 0.01 0.13 0.56 -0.75 4.32 4.26 5rhnA1 LYS 92 HB2 0.03 -0.02 0.06 -0.04 1.87 1.90 5rhnA1 LYS 92 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 5rhnA1 LYS 92 HG2 0.00 0.02 0.03 -0.04 1.46 1.48 5rhnA1 LYS 92 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 5rhnA1 LYS 92 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 5rhnA1 LYS 92 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 5rhnA1 LYS 92 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 5rhnA1 LYS 92 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 5rhnA1 GLY 93 H 0.09 0.30 -0.49 -0.55 8.43 7.78 5rhnA1 GLY 93 HA2 -0.16 0.03 0.26 -0.51 4.01 3.63 5rhnA1 GLY 93 HA3 -0.09 0.21 0.97 -0.51 4.01 4.59 5rhnA1 TYR 94 H -0.33 0.32 0.26 -0.55 8.29 7.99 5rhnA1 TYR 94 HA -0.01 0.12 0.59 -0.75 4.56 4.50 5rhnA1 TYR 94 HB2 -0.05 -0.00 0.05 -0.04 3.06 3.02 5rhnA1 TYR 94 HB3 -0.00 0.07 -0.04 -0.04 2.98 2.97 5rhnA1 TYR 94 HD2 -0.02 0.06 -0.42 -0.04 7.15 6.73 5rhnA1 TYR 94 HE2 -0.01 0.02 -0.13 -0.04 6.85 6.68 5rhnA1 ARG 95 H 0.13 0.59 0.35 -0.55 8.46 8.98 5rhnA1 ARG 95 HA 0.04 0.13 0.88 -0.75 4.34 4.62 5rhnA1 ARG 95 HB2 0.04 0.03 -0.03 -0.04 1.90 1.90 5rhnA1 ARG 95 HB3 0.02 -0.02 0.11 -0.04 1.80 1.86 5rhnA1 ARG 95 HG2 0.02 -0.03 -0.30 -0.04 1.67 1.32 5rhnA1 ARG 95 HG3 0.07 0.02 0.07 -0.04 1.67 1.79 5rhnA1 ARG 95 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 5rhnA1 ARG 95 HD3 0.08 0.01 -0.03 -0.04 3.22 3.24 5rhnA1 MET 96 H 0.06 0.19 0.20 -0.55 8.47 8.37 5rhnA1 MET 96 HA -0.00 0.46 1.10 -0.75 4.52 5.32 5rhnA1 MET 96 HB2 0.05 -0.04 0.12 -0.04 2.15 2.23 5rhnA1 MET 96 HB3 0.01 -0.01 0.01 -0.04 2.03 2.00 5rhnA1 MET 96 HG2 -0.00 0.06 -0.02 -0.04 2.63 2.62 5rhnA1 MET 96 HG3 0.22 -0.05 -0.17 -0.04 2.56 2.51 5rhnA1 MET 96 HE3 0.03 0.00 -0.09 -0.04 2.10 2.01 5rhnA1 VAL 97 H 0.03 0.49 0.35 -0.55 8.24 8.56 5rhnA1 VAL 97 HA 0.01 0.17 0.97 -0.75 4.13 4.52 5rhnA1 VAL 97 HB -0.06 -0.07 0.06 -0.04 2.12 2.00 5rhnA1 VAL 97 HG13 -0.08 0.00 -0.17 -0.04 0.97 0.67 5rhnA1 VAL 97 HG23 -0.05 0.01 -0.29 -0.04 0.95 0.58 5rhnA1 VAL 98 H -0.00 0.30 0.20 -0.55 8.24 8.19 5rhnA1 VAL 98 HA -0.01 0.28 1.07 -0.75 4.13 4.72 5rhnA1 VAL 98 HB -0.02 -0.03 0.14 -0.04 2.12 2.17 5rhnA1 VAL 98 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.79 5rhnA1 VAL 98 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 5rhnA1 ASN 99 H -0.08 0.21 0.14 -0.55 8.53 8.26 5rhnA1 ASN 99 HA -0.04 0.19 0.82 -0.75 4.76 4.98 5rhnA1 ASN 99 HB2 -0.00 -0.07 -0.01 -0.04 2.88 2.76 5rhnA1 ASN 99 HB3 -0.02 -0.03 -0.47 -0.04 2.79 2.23 5rhnA1 ASN 99 HD21 -0.15 0.01 -0.06 -0.04 7.03 6.78 5rhnA1 ASN 99 HD22 0.12 -0.06 -0.09 -0.04 7.74 7.67 5rhnA1 GLU 100 H -0.03 0.27 0.15 -0.55 8.60 8.44 5rhnA1 GLU 100 HA -0.05 0.14 1.05 -0.75 4.29 4.66 5rhnA1 GLU 100 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.99 5rhnA1 GLU 100 HB3 -0.01 0.08 0.13 -0.04 1.99 2.15 5rhnA1 GLU 100 HG2 0.00 0.06 -0.04 -0.04 2.34 2.33 5rhnA1 GLU 100 HG3 0.02 0.01 -0.33 -0.04 2.34 1.99 5rhnA1 GLY 101 H -0.02 0.16 0.09 -0.55 8.43 8.12 5rhnA1 GLY 101 HA2 0.18 0.12 0.33 -0.51 4.01 4.13 5rhnA1 GLY 101 HA3 0.07 0.05 0.41 -0.51 4.01 4.03 5rhnA1 SER 102 H 0.08 0.15 0.19 -0.55 8.46 8.32 5rhnA1 SER 102 HA 0.06 0.17 0.42 -0.75 4.49 4.40 5rhnA1 SER 102 HB2 0.06 0.03 0.14 -0.04 3.95 4.14 5rhnA1 SER 102 HB3 0.04 -0.05 0.19 -0.04 3.93 4.06 5rhnA1 ASP 103 H 0.02 0.07 0.05 -0.55 8.40 7.99 5rhnA1 ASP 103 HA -0.00 0.14 0.46 -0.75 4.63 4.47 5rhnA1 ASP 103 HB2 0.00 -0.05 0.10 -0.04 2.71 2.73 5rhnA1 ASP 103 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.71 5rhnA1 GLY 104 H 0.00 0.13 -0.45 -0.55 8.43 7.56 5rhnA1 GLY 104 HA2 -0.03 0.14 0.57 -0.51 4.01 4.18 5rhnA1 GLY 104 HA3 -0.02 -0.16 0.28 -0.51 4.01 3.59 5rhnA1 GLY 105 H 0.00 0.25 -0.40 -0.55 8.43 7.73 5rhnA1 GLY 105 HA2 0.01 0.07 0.21 -0.51 4.01 3.79 5rhnA1 GLY 105 HA3 -0.00 0.14 0.64 -0.51 4.01 4.28 5rhnA1 GLN 106 H -0.01 0.44 -0.16 -0.55 8.47 8.19 5rhnA1 GLN 106 HA -0.00 0.05 0.44 -0.75 4.36 4.10 5rhnA1 GLN 106 HB2 -0.13 -0.02 -0.27 -0.04 2.15 1.68 5rhnA1 GLN 106 HB3 -0.22 -0.10 -0.02 -0.04 2.02 1.64 5rhnA1 GLN 106 HG2 -0.82 -0.05 -0.43 -0.04 2.40 1.06 5rhnA1 GLN 106 HG3 -0.17 0.08 0.03 -0.04 2.39 2.29 5rhnA1 GLN 106 HE21 -0.13 0.03 0.21 -0.04 6.97 7.04 5rhnA1 GLN 106 HE22 -0.19 0.32 0.18 -0.04 7.69 7.95 5rhnA1 SER 107 H 0.03 0.06 0.22 -0.55 8.46 8.23 5rhnA1 SER 107 HA 0.08 0.21 0.87 -0.75 4.49 4.89 5rhnA1 SER 107 HB2 0.03 -0.02 0.06 -0.04 3.95 3.99 5rhnA1 SER 107 HB3 0.04 0.08 -0.07 -0.04 3.93 3.94 5rhnA1 VAL 108 H -0.02 0.05 0.14 -0.55 8.24 7.87 5rhnA1 VAL 108 HA -0.06 0.17 0.96 -0.75 4.13 4.46 5rhnA1 VAL 108 HB -0.41 0.06 0.17 -0.04 2.12 1.89 5rhnA1 VAL 108 HG13 -0.89 -0.02 -0.04 -0.04 0.97 -0.02 5rhnA1 VAL 108 HG23 -0.33 0.01 -0.08 -0.04 0.95 0.51 5rhnA1 TYR 109 H 0.23 0.17 0.04 -0.55 8.29 8.18 5rhnA1 TYR 109 HA 0.13 0.23 0.79 -0.75 4.56 4.96 5rhnA1 TYR 109 HB2 0.07 -0.00 0.15 -0.04 3.06 3.24 5rhnA1 TYR 109 HB3 0.09 -0.03 0.16 -0.04 2.98 3.16 5rhnA1 TYR 109 HD2 0.03 0.02 -0.17 -0.04 7.15 7.00 5rhnA1 TYR 109 HE2 0.03 0.01 -0.12 -0.04 6.85 6.72 5rhnA1 HIS 110 H 0.27 0.54 -0.18 -0.55 8.41 8.48 5rhnA1 HIS 110 HA 0.22 0.12 0.65 -0.75 4.63 4.86 5rhnA1 HIS 110 HB2 0.30 -0.09 -0.22 -0.04 3.26 3.21 5rhnA1 HIS 110 HB3 0.41 -0.09 -0.02 -0.04 3.20 3.46 5rhnA1 HIS 110 HD2 0.29 0.24 -0.18 -0.04 6.97 7.27 5rhnA1 HIS 110 HE1 0.22 0.05 -0.20 -0.04 7.75 7.77 5rhnA1 VAL 111 H -0.02 0.57 0.12 -0.55 8.24 8.35 5rhnA1 VAL 111 HA 0.05 -0.06 0.43 -0.75 4.13 3.79 5rhnA1 VAL 111 HB -0.01 0.04 0.11 -0.04 2.12 2.22 5rhnA1 VAL 111 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.78 5rhnA1 VAL 111 HG23 -0.04 -0.01 -0.31 -0.04 0.95 0.55 5rhnA1 HIS 112 H -0.17 0.16 0.35 -0.55 8.41 8.20 5rhnA1 HIS 112 HA 0.02 0.25 0.79 -0.75 4.63 4.94 5rhnA1 HIS 112 HB2 -0.17 -0.03 0.05 -0.04 3.26 3.07 5rhnA1 HIS 112 HB3 0.07 0.09 0.01 -0.04 3.20 3.33 5rhnA1 HIS 112 HD2 -0.42 0.01 -0.12 -0.04 6.97 6.40 5rhnA1 HIS 112 HE1 0.05 0.07 0.19 -0.04 7.75 8.02 5rhnA1 LEU 113 H -0.03 0.62 0.39 -0.55 8.37 8.81 5rhnA1 LEU 113 HA -0.03 0.22 1.03 -0.75 4.35 4.82 5rhnA1 LEU 113 HB2 -0.02 -0.04 -0.02 -0.04 1.64 1.52 5rhnA1 LEU 113 HB3 -0.05 -0.02 0.19 -0.04 1.64 1.72 5rhnA1 LEU 113 HG -0.06 0.14 -0.21 -0.04 1.64 1.46 5rhnA1 LEU 113 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 5rhnA1 LEU 113 HD23 -0.04 -0.03 -0.20 -0.04 0.89 0.57 5rhnA1 HIS 114 H 0.14 0.74 0.42 -0.55 8.41 9.17 5rhnA1 HIS 114 HA -0.04 0.22 0.93 -0.75 4.63 4.98 5rhnA1 HIS 114 HB2 -0.03 -0.07 0.23 -0.04 3.26 3.35 5rhnA1 HIS 114 HB3 -0.03 0.02 0.04 -0.04 3.20 3.19 5rhnA1 HIS 114 HD2 0.01 0.09 -0.00 -0.04 6.97 7.02 5rhnA1 HIS 114 HE1 0.20 -0.01 -0.03 -0.04 7.75 7.87 5rhnA1 VAL 115 H -0.30 0.68 0.30 -0.55 8.24 8.38 5rhnA1 VAL 115 HA -0.21 0.28 0.95 -0.75 4.13 4.39 5rhnA1 VAL 115 HB -1.88 -0.07 0.09 -0.04 2.12 0.22 5rhnA1 VAL 115 HG13 -0.46 0.01 -0.16 -0.04 0.97 0.32 5rhnA1 VAL 115 HG23 -0.38 -0.01 -0.22 -0.04 0.95 0.30 5rhnA1 LEU 116 H -0.10 0.63 0.27 -0.55 8.37 8.63 5rhnA1 LEU 116 HA -0.10 0.31 1.14 -0.75 4.35 4.96 5rhnA1 LEU 116 HB2 -0.12 -0.03 0.10 -0.04 1.64 1.55 5rhnA1 LEU 116 HB3 -0.14 0.06 0.01 -0.04 1.64 1.53 5rhnA1 LEU 116 HG -0.94 -0.04 -0.08 -0.04 1.64 0.55 5rhnA1 LEU 116 HD13 -0.24 -0.01 -0.15 -0.04 0.93 0.49 5rhnA1 LEU 116 HD23 -0.32 0.00 -0.12 -0.04 0.89 0.41 5rhnA1 GLY 117 H 0.04 0.71 0.35 -0.55 8.43 8.98 5rhnA1 GLY 117 HA2 0.07 0.12 0.63 -0.51 4.01 4.32 5rhnA1 GLY 117 HA3 0.10 0.11 0.39 -0.51 4.01 4.10 5rhnA1 GLY 118 H 0.07 0.25 0.15 -0.55 8.43 8.35 5rhnA1 GLY 118 HA2 0.05 0.04 0.37 -0.51 4.01 3.96 5rhnA1 GLY 118 HA3 0.05 0.09 0.72 -0.51 4.01 4.36 5rhnA1 ARG 119 H 0.04 0.23 -0.23 -0.55 8.46 7.94 5rhnA1 ARG 119 HA 0.02 0.10 0.45 -0.75 4.34 4.16 5rhnA1 ARG 119 HB2 0.02 -0.03 0.12 -0.04 1.90 1.96 5rhnA1 ARG 119 HB3 0.03 0.07 -0.07 -0.04 1.80 1.79 5rhnA1 ARG 119 HG2 0.02 -0.06 -0.18 -0.04 1.67 1.42 5rhnA1 ARG 119 HG3 0.02 0.06 -0.50 -0.04 1.67 1.21 5rhnA1 ARG 119 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 5rhnA1 ARG 119 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.13 5rhnA1 GLN 120 H 0.02 0.13 0.09 -0.55 8.47 8.16 5rhnA1 GLN 120 HA 0.01 0.09 0.57 -0.75 4.36 4.27 5rhnA1 GLN 120 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 5rhnA1 GLN 120 HB3 0.01 -0.03 0.11 -0.04 2.02 2.08 5rhnA1 GLN 120 HG2 0.01 -0.05 -0.06 -0.04 2.40 2.26 5rhnA1 GLN 120 HG3 0.02 0.14 -0.35 -0.04 2.39 2.16 5rhnA1 GLN 120 HE21 -0.02 -0.06 0.05 -0.04 6.97 6.90 5rhnA1 GLN 120 HE22 0.01 0.51 0.10 -0.04 7.69 8.27 5rhnA1 MET 121 H 0.02 0.14 0.15 -0.55 8.47 8.23 5rhnA1 MET 121 HA 0.03 0.11 0.69 -0.75 4.52 4.59 5rhnA1 MET 121 HB2 0.05 -0.01 0.05 -0.04 2.15 2.20 5rhnA1 MET 121 HB3 0.07 0.05 0.03 -0.04 2.03 2.13 5rhnA1 MET 121 HG2 0.02 0.03 -0.08 -0.04 2.63 2.57 5rhnA1 MET 121 HG3 0.03 -0.02 -0.08 -0.04 2.56 2.44 5rhnA1 MET 121 HE3 -0.03 0.00 -0.06 -0.04 2.10 1.97 5rhnA1 ASN 122 H 0.06 0.11 0.09 -0.55 8.53 8.24 5rhnA1 ASN 122 HA 0.11 0.17 0.78 -0.75 4.76 5.07 5rhnA1 ASN 122 HB2 0.04 -0.02 0.03 -0.04 2.88 2.89 5rhnA1 ASN 122 HB3 0.07 0.07 -0.04 -0.04 2.79 2.85 5rhnA1 ASN 122 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.92 5rhnA1 ASN 122 HD22 0.03 0.02 -0.07 -0.04 7.74 7.68 5rhnA1 TRP 123 H 0.21 0.27 0.17 -0.55 7.97 8.06 5rhnA1 TRP 123 HA -0.02 0.07 0.62 -0.75 4.62 4.54 5rhnA1 TRP 123 HB2 -0.02 0.01 -0.15 -0.04 3.23 3.02 5rhnA1 TRP 123 HB3 -0.02 -0.01 0.01 -0.04 3.23 3.18 5rhnA1 TRP 123 HD1 -0.01 -0.01 -0.06 -0.04 7.22 7.10 5rhnA1 TRP 123 HE1 -0.02 -0.02 0.00 -0.04 10.20 10.13 5rhnA1 TRP 123 HE3 -0.03 0.18 -0.10 -0.04 7.59 7.61 5rhnA1 TRP 123 HZ2 -0.02 -0.03 0.02 -0.04 7.44 7.38 5rhnA1 TRP 123 HZ3 -0.03 0.01 0.02 -0.04 7.13 7.08 5rhnA1 TRP 123 HH2 -0.03 -0.02 0.04 -0.04 7.19 7.15 5rhnA1 PRO 124 HA -1.59 0.07 0.36 -0.51 4.44 2.77 5rhnA1 PRO 124 HB2 -0.45 0.23 -0.04 -0.04 2.28 1.98 5rhnA1 PRO 124 HB3 -0.47 -0.03 0.09 -0.04 2.02 1.57 5rhnA1 PRO 124 HG2 -0.19 -0.02 0.00 -0.04 2.03 1.78 5rhnA1 PRO 124 HG3 -0.16 0.01 0.06 -0.04 2.03 1.90 5rhnA1 PRO 124 HD2 -0.07 0.11 0.36 -0.04 3.68 4.03 5rhnA1 PRO 124 HD3 -0.10 0.06 0.24 -0.04 3.65 3.80 5rhnA1 PRO 125 HA -0.16 0.16 0.55 -0.51 4.44 4.47 5rhnA1 PRO 125 HB2 -0.15 -0.00 0.20 -0.04 2.28 2.29 5rhnA1 PRO 125 HB3 -0.13 0.04 0.12 -0.04 2.02 2.01 5rhnA1 PRO 125 HG2 -0.37 0.04 0.09 -0.04 2.03 1.75 5rhnA1 PRO 125 HG3 -0.50 0.00 0.11 -0.04 2.03 1.60 5rhnA1 PRO 125 HD2 -0.97 0.11 0.13 -0.04 3.68 2.90 5rhnA1 PRO 125 HD3 -2.85 0.07 0.18 -0.04 3.65 1.00 5rhnA1 GLY 126 H -0.17 0.45 -0.29 -0.55 8.43 7.88 5rhnA1 GLY 126 HA2 -0.10 0.04 0.12 -0.51 4.01 3.57 5rhnA1 GLY 126 HA3 -0.11 0.20 0.54 -0.51 4.01 4.13