============================================================================= 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 13.654 12.519 56.029 -99.200 -91.000 PHE 22 1.000 11.554 27.721 61.372 -99.200 -91.000 PHE 30 1.000 9.933 16.959 55.991 -99.200 -91.000 HIS 31 0.900 2.040 19.766 58.246 -99.200 -91.000 HIS 40 0.900 3.919 11.801 62.788 -99.200 -91.000 PHE 41 1.000 5.634 19.784 63.885 -99.200 -91.000 HIS 48 0.900 23.310 12.179 55.171 -99.200 -91.000 HIS 65 0.900 17.805 26.060 65.351 -99.200 -91.000 TYR 83 0.840 5.104 19.979 72.054 -99.200 -91.000 TYR 98 0.840 19.585 3.951 58.921 -99.200 -91.000 HIS 99 0.900 19.169 14.211 56.622 -99.200 -91.000 HIS 101 0.900 13.709 10.526 60.684 -99.200 -91.000 HIS 103 0.900 9.033 10.505 63.641 -99.200 -91.000 TRP 112 1.040 4.885 5.336 79.506 -99.200 -91.000 TRP6 112 1.020 6.278 6.748 78.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6rhnA1 ARG 12 HA 0.01 -0.02 0.21 -0.75 4.34 3.80 6rhnA1 PRO 13 HA 0.05 -0.02 0.57 -0.51 4.44 4.52 6rhnA1 PRO 13 HB2 0.03 0.05 0.01 -0.04 2.28 2.33 6rhnA1 PRO 13 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 6rhnA1 PRO 13 HG2 0.01 0.07 0.04 -0.04 2.03 2.10 6rhnA1 PRO 13 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 6rhnA1 PRO 13 HD2 0.01 0.10 0.18 -0.04 3.68 3.94 6rhnA1 PRO 13 HD3 0.02 0.11 0.12 -0.04 3.65 3.85 6rhnA1 GLY 14 H 0.08 0.08 0.20 -0.55 8.43 8.24 6rhnA1 GLY 14 HA2 0.14 0.31 0.40 -0.51 4.01 4.35 6rhnA1 GLY 14 HA3 0.05 0.13 0.58 -0.51 4.01 4.26 6rhnA1 GLY 15 H 0.04 0.15 -0.41 -0.55 8.43 7.67 6rhnA1 GLY 15 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 6rhnA1 GLY 15 HA3 -0.61 0.02 0.46 -0.51 4.01 3.37 6rhnA1 ASP 16 H -0.12 0.11 0.04 -0.55 8.40 7.88 6rhnA1 ASP 16 HA -0.03 0.32 1.00 -0.75 4.63 5.16 6rhnA1 ASP 16 HB2 0.03 -0.05 0.14 -0.04 2.71 2.79 6rhnA1 ASP 16 HB3 0.00 0.00 0.17 -0.04 2.70 2.83 6rhnA1 THR 17 H -0.08 0.17 -0.21 -0.55 8.28 7.60 6rhnA1 THR 17 HA -0.04 0.26 0.78 -0.75 4.39 4.64 6rhnA1 THR 17 HB -0.13 -0.10 0.12 -0.04 4.32 4.17 6rhnA1 THR 17 HG23 0.08 0.03 -0.20 -0.04 1.22 1.09 6rhnA1 ILE 18 H -0.18 0.18 0.12 -0.55 8.25 7.82 6rhnA1 ILE 18 HA -0.06 0.15 0.37 -0.75 4.18 3.89 6rhnA1 ILE 18 HB -0.20 0.01 -0.04 -0.04 1.89 1.62 6rhnA1 ILE 18 HG12 -0.08 0.06 0.04 -0.04 1.49 1.47 6rhnA1 ILE 18 HG13 -0.18 -0.10 0.14 -0.04 1.21 1.02 6rhnA1 ILE 18 HG23 -0.02 0.03 -0.01 -0.04 0.93 0.88 6rhnA1 ILE 18 HD13 -0.11 0.02 0.00 -0.04 0.88 0.75 6rhnA1 PHE 19 H -0.26 0.03 -0.21 -0.55 8.34 7.35 6rhnA1 PHE 19 HA -0.17 0.10 0.42 -0.75 4.62 4.22 6rhnA1 PHE 19 HB2 -0.44 -0.02 -0.04 -0.04 3.15 2.61 6rhnA1 PHE 19 HB3 -0.43 0.12 -0.06 -0.04 3.06 2.65 6rhnA1 PHE 19 HD2 -0.09 0.05 -0.15 -0.04 7.28 7.06 6rhnA1 PHE 19 HE2 -0.23 0.07 -0.06 -0.04 7.38 7.11 6rhnA1 PHE 19 HZ -0.45 -0.01 -0.03 -0.04 7.32 6.79 6rhnA1 GLY 20 H -0.05 -0.01 -0.47 -0.55 8.43 7.36 6rhnA1 GLY 20 HA2 -0.02 0.16 0.35 -0.51 4.01 3.99 6rhnA1 GLY 20 HA3 -0.04 0.24 0.08 -0.51 4.01 3.78 6rhnA1 LYS 21 H -0.03 0.26 -0.32 -0.55 8.42 7.77 6rhnA1 LYS 21 HA -0.03 0.05 0.27 -0.75 4.32 3.86 6rhnA1 LYS 21 HB2 -0.04 0.15 0.01 -0.04 1.87 1.96 6rhnA1 LYS 21 HB3 -0.03 -0.05 -0.07 -0.04 1.79 1.60 6rhnA1 LYS 21 HG2 -0.02 0.00 -0.06 -0.04 1.46 1.34 6rhnA1 LYS 21 HG3 -0.03 0.12 0.03 -0.04 1.46 1.53 6rhnA1 LYS 21 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.52 6rhnA1 LYS 21 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 6rhnA1 LYS 21 HE2 -0.02 0.00 -0.13 -0.04 2.99 2.80 6rhnA1 LYS 21 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.87 6rhnA1 ILE 22 H -0.06 0.24 -0.37 -0.55 8.25 7.52 6rhnA1 ILE 22 HA -0.13 0.28 0.49 -0.75 4.18 4.06 6rhnA1 ILE 22 HB -0.22 0.09 0.10 -0.04 1.89 1.82 6rhnA1 ILE 22 HG12 -0.23 0.10 -0.16 -0.04 1.49 1.17 6rhnA1 ILE 22 HG13 -0.10 0.09 -0.03 -0.04 1.21 1.13 6rhnA1 ILE 22 HG23 -0.58 -0.02 -0.21 -0.04 0.93 0.09 6rhnA1 ILE 22 HD13 -0.46 -0.04 -0.12 -0.04 0.88 0.22 6rhnA1 ILE 23 H -0.07 0.52 -0.14 -0.55 8.25 8.02 6rhnA1 ILE 23 HA -0.05 -0.00 0.38 -0.75 4.18 3.76 6rhnA1 ILE 23 HB -0.01 0.17 0.20 -0.04 1.89 2.21 6rhnA1 ILE 23 HG12 0.01 -0.10 -0.04 -0.04 1.49 1.31 6rhnA1 ILE 23 HG13 -0.06 0.12 0.04 -0.04 1.21 1.27 6rhnA1 ILE 23 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 6rhnA1 ILE 23 HD13 0.04 0.02 -0.02 -0.04 0.88 0.89 6rhnA1 ARG 24 H -0.03 0.57 -0.11 -0.55 8.46 8.33 6rhnA1 ARG 24 HA -0.02 0.06 0.50 -0.75 4.34 4.13 6rhnA1 ARG 24 HB2 -0.02 -0.05 -0.03 -0.04 1.90 1.76 6rhnA1 ARG 24 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.81 6rhnA1 ARG 24 HG2 -0.00 -0.08 -0.01 -0.04 1.67 1.53 6rhnA1 ARG 24 HG3 -0.01 0.15 0.01 -0.04 1.67 1.79 6rhnA1 ARG 24 HD2 -0.01 -0.08 -0.07 -0.04 3.22 3.02 6rhnA1 ARG 24 HD3 -0.00 -0.09 -0.01 -0.04 3.22 3.07 6rhnA1 LYS 25 H -0.05 0.21 -1.03 -0.55 8.42 6.99 6rhnA1 LYS 25 HA -0.06 0.17 0.25 -0.75 4.32 3.93 6rhnA1 LYS 25 HB2 -0.03 0.11 -0.24 -0.04 1.87 1.67 6rhnA1 LYS 25 HB3 -0.04 -0.09 0.11 -0.04 1.79 1.73 6rhnA1 LYS 25 HG2 -0.04 -0.11 -0.03 -0.04 1.46 1.25 6rhnA1 LYS 25 HG3 -0.05 0.19 -0.03 -0.04 1.46 1.53 6rhnA1 LYS 25 HD2 -0.03 0.03 -0.29 -0.04 1.69 1.37 6rhnA1 LYS 25 HD3 -0.03 -0.08 -0.12 -0.04 1.68 1.41 6rhnA1 LYS 25 HE2 -0.03 0.15 0.03 -0.04 2.99 3.09 6rhnA1 LYS 25 HE3 -0.03 -0.08 -0.02 -0.04 2.99 2.82 6rhnA1 GLU 26 H -0.04 0.34 -0.26 -0.55 8.60 8.10 6rhnA1 GLU 26 HA -0.02 0.04 0.43 -0.75 4.29 3.98 6rhnA1 GLU 26 HB2 -0.03 -0.05 0.02 -0.04 2.09 1.99 6rhnA1 GLU 26 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.87 6rhnA1 GLU 26 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 6rhnA1 GLU 26 HG3 -0.02 0.07 -0.12 -0.04 2.34 2.23 6rhnA1 ILE 27 H -0.05 0.37 -0.29 -0.55 8.25 7.73 6rhnA1 ILE 27 HA -0.04 0.16 0.58 -0.75 4.18 4.13 6rhnA1 ILE 27 HB -0.04 0.05 0.04 -0.04 1.89 1.89 6rhnA1 ILE 27 HG12 -0.05 -0.12 -0.34 -0.04 1.49 0.94 6rhnA1 ILE 27 HG13 -0.08 0.05 -0.24 -0.04 1.21 0.89 6rhnA1 ILE 27 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.65 6rhnA1 ILE 27 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 6rhnA1 PRO 28 HA -0.07 0.14 0.68 -0.51 4.44 4.68 6rhnA1 PRO 28 HB2 -0.03 0.01 0.02 -0.04 2.28 2.23 6rhnA1 PRO 28 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 6rhnA1 PRO 28 HG2 -0.03 -0.01 -0.00 -0.04 2.03 1.95 6rhnA1 PRO 28 HG3 -0.02 0.02 0.02 -0.04 2.03 2.02 6rhnA1 PRO 28 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 6rhnA1 PRO 28 HD3 -0.03 0.20 0.01 -0.04 3.65 3.79 6rhnA1 ALA 29 H -0.07 0.33 0.25 -0.55 8.40 8.37 6rhnA1 ALA 29 HA -0.04 0.12 0.54 -0.75 4.34 4.21 6rhnA1 ALA 29 HB3 -0.27 0.03 -0.14 -0.04 1.41 0.99 6rhnA1 LYS 30 H 0.10 0.21 0.07 -0.55 8.42 8.24 6rhnA1 LYS 30 HA 0.08 0.14 0.59 -0.75 4.32 4.37 6rhnA1 LYS 30 HB2 0.32 -0.15 0.30 -0.04 1.87 2.30 6rhnA1 LYS 30 HB3 0.22 0.07 0.14 -0.04 1.79 2.18 6rhnA1 LYS 30 HG2 0.05 0.05 0.03 -0.04 1.46 1.55 6rhnA1 LYS 30 HG3 0.07 -0.08 0.02 -0.04 1.46 1.43 6rhnA1 LYS 30 HD2 0.05 0.03 0.01 -0.04 1.69 1.74 6rhnA1 LYS 30 HD3 0.06 0.03 -0.01 -0.04 1.68 1.72 6rhnA1 LYS 30 HE2 0.29 -0.22 0.11 -0.04 2.99 3.13 6rhnA1 LYS 30 HE3 0.16 0.10 -0.27 -0.04 2.99 2.94 6rhnA1 ILE 31 H 0.03 0.44 0.16 -0.55 8.25 8.33 6rhnA1 ILE 31 HA 0.10 0.10 0.71 -0.75 4.18 4.34 6rhnA1 ILE 31 HB -0.00 0.01 0.15 -0.04 1.89 2.01 6rhnA1 ILE 31 HG12 -0.00 0.00 -0.07 -0.04 1.49 1.38 6rhnA1 ILE 31 HG13 -0.05 -0.02 -0.09 -0.04 1.21 1.01 6rhnA1 ILE 31 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 6rhnA1 ILE 31 HD13 -0.06 0.02 0.00 -0.04 0.88 0.80 6rhnA1 ILE 32 H 0.02 0.73 0.47 -0.55 8.25 8.91 6rhnA1 ILE 32 HA -0.03 0.16 0.79 -0.75 4.18 4.35 6rhnA1 ILE 32 HB -0.18 -0.03 -0.02 -0.04 1.89 1.62 6rhnA1 ILE 32 HG12 -0.28 0.04 -0.06 -0.04 1.49 1.15 6rhnA1 ILE 32 HG13 -0.37 0.05 -0.09 -0.04 1.21 0.75 6rhnA1 ILE 32 HG23 -0.25 -0.01 -0.15 -0.04 0.93 0.48 6rhnA1 ILE 32 HD13 -0.97 -0.02 -0.14 -0.04 0.88 -0.29 6rhnA1 PHE 33 H 0.09 0.33 0.34 -0.55 8.34 8.54 6rhnA1 PHE 33 HA -0.04 0.14 0.65 -0.75 4.62 4.61 6rhnA1 PHE 33 HB2 -0.09 0.16 -0.24 -0.04 3.15 2.93 6rhnA1 PHE 33 HB3 -0.08 -0.09 -0.07 -0.04 3.06 2.78 6rhnA1 PHE 33 HD2 -0.03 0.00 -0.19 -0.04 7.28 7.03 6rhnA1 PHE 33 HE2 0.02 -0.04 -0.11 -0.04 7.38 7.20 6rhnA1 PHE 33 HZ 0.04 -0.04 -0.08 -0.04 7.32 7.20 6rhnA1 GLU 34 H -0.95 0.30 0.19 -0.55 8.60 7.60 6rhnA1 GLU 34 HA -0.12 0.18 0.87 -0.75 4.29 4.46 6rhnA1 GLU 34 HB2 -0.08 0.04 -0.05 -0.04 2.09 1.97 6rhnA1 GLU 34 HB3 -0.17 -0.04 0.02 -0.04 1.99 1.75 6rhnA1 GLU 34 HG2 -0.11 -0.03 -0.20 -0.04 2.34 1.96 6rhnA1 GLU 34 HG3 -0.05 0.10 0.14 -0.04 2.34 2.50 6rhnA1 ASP 35 H -0.05 0.64 0.35 -0.55 8.40 8.78 6rhnA1 ASP 35 HA -0.14 0.21 0.57 -0.75 4.63 4.52 6rhnA1 ASP 35 HB2 0.03 -0.12 0.26 -0.04 2.71 2.85 6rhnA1 ASP 35 HB3 -0.08 0.14 0.06 -0.04 2.70 2.78 6rhnA1 ASP 36 H -0.00 0.15 0.17 -0.55 8.40 8.18 6rhnA1 ASP 36 HA -0.00 0.19 0.50 -0.75 4.63 4.56 6rhnA1 ASP 36 HB2 -0.00 0.04 0.11 -0.04 2.71 2.81 6rhnA1 ASP 36 HB3 -0.01 0.03 0.13 -0.04 2.70 2.81 6rhnA1 GLN 37 H 0.06 -0.04 -0.21 -0.55 8.47 7.73 6rhnA1 GLN 37 HA 0.04 0.23 0.94 -0.75 4.36 4.82 6rhnA1 GLN 37 HB2 0.04 0.01 0.01 -0.04 2.15 2.16 6rhnA1 GLN 37 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 6rhnA1 GLN 37 HG2 -0.05 0.06 -0.10 -0.04 2.40 2.27 6rhnA1 GLN 37 HG3 -0.09 -0.09 -0.06 -0.04 2.39 2.12 6rhnA1 GLN 37 HE21 -0.18 -0.01 -0.07 -0.04 6.97 6.67 6rhnA1 GLN 37 HE22 -0.07 -0.02 -0.00 -0.04 7.69 7.55 6rhnA1 CYS 38 H 0.14 0.12 -0.01 -0.55 8.50 8.20 6rhnA1 CYS 38 HA 0.13 0.16 0.83 -0.75 4.58 4.95 6rhnA1 CYS 38 HB2 0.14 0.18 0.02 -0.04 2.97 3.27 6rhnA1 CYS 38 HB3 0.20 -0.02 -0.38 -0.04 2.97 2.73 6rhnA1 LEU 39 H 0.12 0.53 0.30 -0.55 8.37 8.78 6rhnA1 LEU 39 HA 0.12 0.20 0.98 -0.75 4.35 4.90 6rhnA1 LEU 39 HB2 0.06 0.00 -0.30 -0.04 1.64 1.36 6rhnA1 LEU 39 HB3 0.12 -0.02 0.01 -0.04 1.64 1.71 6rhnA1 LEU 39 HG 0.14 -0.04 -0.20 -0.04 1.64 1.49 6rhnA1 LEU 39 HD13 0.02 0.05 0.10 -0.04 0.93 1.06 6rhnA1 LEU 39 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.71 6rhnA1 ALA 40 H 0.17 0.70 0.43 -0.55 8.40 9.15 6rhnA1 ALA 40 HA -0.01 0.41 1.25 -0.75 4.34 5.23 6rhnA1 ALA 40 HB3 0.03 -0.04 0.05 -0.04 1.41 1.41 6rhnA1 PHE 41 H -0.37 0.56 0.39 -0.55 8.34 8.36 6rhnA1 PHE 41 HA -0.13 0.19 0.84 -0.75 4.62 4.77 6rhnA1 PHE 41 HB2 -0.02 -0.00 -0.14 -0.04 3.15 2.95 6rhnA1 PHE 41 HB3 -0.05 0.00 -0.25 -0.04 3.06 2.72 6rhnA1 PHE 41 HD2 -0.07 0.11 -0.34 -0.04 7.28 6.94 6rhnA1 PHE 41 HE2 -0.23 -0.01 -0.12 -0.04 7.38 6.98 6rhnA1 PHE 41 HZ -1.01 -0.04 -0.10 -0.04 7.32 6.13 6rhnA1 HIS 42 H 0.14 0.40 0.27 -0.55 8.41 8.67 6rhnA1 HIS 42 HA 0.11 -0.01 0.67 -0.75 4.63 4.65 6rhnA1 HIS 42 HB2 0.08 -0.07 0.14 -0.04 3.26 3.38 6rhnA1 HIS 42 HB3 0.07 0.16 0.11 -0.04 3.20 3.50 6rhnA1 HIS 42 HD2 0.13 -0.05 -0.02 -0.04 6.97 6.99 6rhnA1 HIS 42 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.67 6rhnA1 ASP 43 H 0.06 0.69 0.47 -0.55 8.40 9.07 6rhnA1 ASP 43 HA -0.02 0.01 0.47 -0.75 4.63 4.34 6rhnA1 ASP 43 HB2 -0.50 -0.01 -0.11 -0.04 2.71 2.06 6rhnA1 ASP 43 HB3 -0.44 0.02 -0.02 -0.04 2.70 2.23 6rhnA1 ILE 44 H 0.07 0.10 0.15 -0.55 8.25 8.02 6rhnA1 ILE 44 HA 0.05 0.13 0.48 -0.75 4.18 4.08 6rhnA1 ILE 44 HB 0.08 0.02 0.11 -0.04 1.89 2.05 6rhnA1 ILE 44 HG12 0.03 -0.02 0.01 -0.04 1.49 1.47 6rhnA1 ILE 44 HG13 0.03 0.02 -0.06 -0.04 1.21 1.16 6rhnA1 ILE 44 HG23 0.06 -0.01 -0.02 -0.04 0.93 0.92 6rhnA1 ILE 44 HD13 0.03 0.01 0.09 -0.04 0.88 0.97 6rhnA1 SER 45 H -0.02 -0.02 -0.41 -0.55 8.46 7.46 6rhnA1 SER 45 HA 0.03 0.22 0.72 -0.75 4.49 4.69 6rhnA1 SER 45 HB2 0.04 -0.06 0.12 -0.04 3.95 4.00 6rhnA1 SER 45 HB3 0.04 0.05 0.06 -0.04 3.93 4.04 6rhnA1 PRO 46 HA 0.09 -0.08 0.43 -0.51 4.44 4.37 6rhnA1 PRO 46 HB2 0.12 0.16 -0.05 -0.04 2.28 2.48 6rhnA1 PRO 46 HB3 0.09 0.06 0.13 -0.04 2.02 2.26 6rhnA1 PRO 46 HG2 0.05 -0.01 0.01 -0.04 2.03 2.04 6rhnA1 PRO 46 HG3 0.04 0.05 0.02 -0.04 2.03 2.10 6rhnA1 PRO 46 HD2 0.03 0.14 -0.08 -0.04 3.68 3.73 6rhnA1 PRO 46 HD3 0.02 0.38 -0.14 -0.04 3.65 3.86 6rhnA1 GLN 47 H 0.71 0.07 0.17 -0.55 8.47 8.87 6rhnA1 GLN 47 HA 0.09 0.22 0.79 -0.75 4.36 4.70 6rhnA1 GLN 47 HB2 -0.04 -0.04 0.05 -0.04 2.15 2.07 6rhnA1 GLN 47 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 6rhnA1 GLN 47 HG2 0.27 0.08 -0.07 -0.04 2.40 2.63 6rhnA1 GLN 47 HG3 0.07 -0.04 -0.01 -0.04 2.39 2.36 6rhnA1 GLN 47 HE21 0.05 -0.07 -0.09 -0.04 6.97 6.82 6rhnA1 GLN 47 HE22 0.10 0.25 -0.11 -0.04 7.69 7.89 6rhnA1 ALA 48 H 0.14 0.22 -0.07 -0.55 8.40 8.15 6rhnA1 ALA 48 HA 0.04 0.15 0.51 -0.75 4.34 4.28 6rhnA1 ALA 48 HB3 0.00 0.05 -0.07 -0.04 1.41 1.35 6rhnA1 PRO 49 HA 0.05 0.02 0.39 -0.51 4.44 4.40 6rhnA1 PRO 49 HB2 0.05 0.00 0.18 -0.04 2.28 2.48 6rhnA1 PRO 49 HB3 0.04 0.00 0.11 -0.04 2.02 2.13 6rhnA1 PRO 49 HG2 0.03 0.26 0.01 -0.04 2.03 2.29 6rhnA1 PRO 49 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 6rhnA1 PRO 49 HD2 0.04 0.12 -0.05 -0.04 3.68 3.75 6rhnA1 PRO 49 HD3 0.04 0.09 0.06 -0.04 3.65 3.80 6rhnA1 THR 50 H 0.09 0.54 -0.10 -0.55 8.28 8.25 6rhnA1 THR 50 HA 0.18 0.18 0.89 -0.75 4.39 4.89 6rhnA1 THR 50 HB 0.14 -0.11 -0.05 -0.04 4.32 4.26 6rhnA1 THR 50 HG23 0.33 -0.00 -0.14 -0.04 1.22 1.37 6rhnA1 HIS 51 H 0.33 0.24 0.04 -0.55 8.41 8.48 6rhnA1 HIS 51 HA -0.01 0.35 0.88 -0.75 4.63 5.11 6rhnA1 HIS 51 HB2 0.05 0.03 -0.05 -0.04 3.26 3.26 6rhnA1 HIS 51 HB3 0.09 0.01 0.20 -0.04 3.20 3.46 6rhnA1 HIS 51 HD2 -0.01 0.19 -0.08 -0.04 6.97 7.02 6rhnA1 HIS 51 HE1 0.04 0.08 -0.03 -0.04 7.75 7.80 6rhnA1 PHE 52 H -0.19 0.54 0.31 -0.55 8.34 8.46 6rhnA1 PHE 52 HA -0.10 0.04 1.00 -0.75 4.62 4.80 6rhnA1 PHE 52 HB2 -0.29 0.08 -0.11 -0.04 3.15 2.79 6rhnA1 PHE 52 HB3 -0.24 -0.02 -0.12 -0.04 3.06 2.63 6rhnA1 PHE 52 HD2 -0.10 0.01 -0.23 -0.04 7.28 6.92 6rhnA1 PHE 52 HE2 -0.15 -0.01 -0.16 -0.04 7.38 7.02 6rhnA1 PHE 52 HZ -0.24 0.08 -0.11 -0.04 7.32 7.01 6rhnA1 LEU 53 H -0.31 0.78 0.39 -0.55 8.37 8.68 6rhnA1 LEU 53 HA -0.27 0.37 1.11 -0.75 4.35 4.81 6rhnA1 LEU 53 HB2 -1.24 -0.00 0.05 -0.04 1.64 0.40 6rhnA1 LEU 53 HB3 -0.51 -0.01 0.01 -0.04 1.64 1.09 6rhnA1 LEU 53 HG -0.34 -0.06 -0.18 -0.04 1.64 1.01 6rhnA1 LEU 53 HD13 -0.35 -0.00 -0.08 -0.04 0.93 0.46 6rhnA1 LEU 53 HD23 -0.29 0.02 -0.14 -0.04 0.89 0.43 6rhnA1 VAL 54 H -0.17 0.49 0.34 -0.55 8.24 8.35 6rhnA1 VAL 54 HA -0.05 0.25 0.97 -0.75 4.13 4.54 6rhnA1 VAL 54 HB -0.04 -0.06 0.15 -0.04 2.12 2.12 6rhnA1 VAL 54 HG13 0.01 0.01 -0.10 -0.04 0.97 0.84 6rhnA1 VAL 54 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 6rhnA1 ILE 55 H 0.00 0.64 0.32 -0.55 8.25 8.66 6rhnA1 ILE 55 HA 0.07 0.22 1.10 -0.75 4.18 4.82 6rhnA1 ILE 55 HB 0.10 0.19 0.13 -0.04 1.89 2.28 6rhnA1 ILE 55 HG12 0.10 0.03 0.03 -0.04 1.49 1.61 6rhnA1 ILE 55 HG13 0.07 -0.01 -0.19 -0.04 1.21 1.04 6rhnA1 ILE 55 HG23 -0.45 -0.05 -0.14 -0.04 0.93 0.25 6rhnA1 ILE 55 HD13 -0.24 -0.01 -0.09 -0.04 0.88 0.51 6rhnA1 PRO 56 HA 0.14 0.15 0.81 -0.51 4.44 5.02 6rhnA1 PRO 56 HB2 0.10 -0.04 0.12 -0.04 2.28 2.42 6rhnA1 PRO 56 HB3 0.10 -0.04 0.09 -0.04 2.02 2.13 6rhnA1 PRO 56 HG2 0.14 0.16 0.12 -0.04 2.03 2.41 6rhnA1 PRO 56 HG3 0.07 -0.09 0.08 -0.04 2.03 2.05 6rhnA1 PRO 56 HD2 0.30 0.47 0.31 -0.04 3.68 4.72 6rhnA1 PRO 56 HD3 0.13 0.02 0.08 -0.04 3.65 3.84 6rhnA1 LYS 57 H 0.12 0.54 0.26 -0.55 8.42 8.78 6rhnA1 LYS 57 HA 0.14 0.14 0.57 -0.75 4.32 4.42 6rhnA1 LYS 57 HB2 0.07 0.04 0.01 -0.04 1.87 1.95 6rhnA1 LYS 57 HB3 0.07 -0.04 -0.03 -0.04 1.79 1.75 6rhnA1 LYS 57 HG2 0.05 0.03 -0.07 -0.04 1.46 1.43 6rhnA1 LYS 57 HG3 0.07 -0.10 -0.27 -0.04 1.46 1.12 6rhnA1 LYS 57 HD2 0.03 0.11 -0.20 -0.04 1.69 1.59 6rhnA1 LYS 57 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.58 6rhnA1 LYS 57 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 6rhnA1 LYS 57 HE3 0.02 -0.01 -0.11 -0.04 2.99 2.85 6rhnA1 LYS 58 H 0.10 0.04 -0.02 -0.55 8.42 7.99 6rhnA1 LYS 58 HA 0.09 0.03 0.51 -0.75 4.32 4.19 6rhnA1 LYS 58 HB2 0.05 0.01 0.09 -0.04 1.87 1.98 6rhnA1 LYS 58 HB3 0.05 -0.04 0.03 -0.04 1.79 1.79 6rhnA1 LYS 58 HG2 0.03 0.10 -0.34 -0.04 1.46 1.21 6rhnA1 LYS 58 HG3 0.04 0.01 -0.00 -0.04 1.46 1.46 6rhnA1 LYS 58 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 6rhnA1 LYS 58 HD3 0.02 -0.05 -0.10 -0.04 1.68 1.50 6rhnA1 LYS 58 HE2 0.00 0.08 -0.07 -0.04 2.99 2.96 6rhnA1 LYS 58 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 6rhnA1 HIS 59 H 0.15 0.09 0.08 -0.55 8.41 8.18 6rhnA1 HIS 59 HA -0.31 0.23 0.51 -0.75 4.63 4.30 6rhnA1 HIS 59 HB2 0.08 0.01 -0.15 -0.04 3.26 3.16 6rhnA1 HIS 59 HB3 0.01 -0.02 0.14 -0.04 3.20 3.29 6rhnA1 HIS 59 HD2 -0.42 0.06 -0.13 -0.04 6.97 6.43 6rhnA1 HIS 59 HE1 0.08 -0.00 0.00 -0.04 7.75 7.78 6rhnA1 ILE 60 H -0.24 0.41 0.17 -0.55 8.25 8.04 6rhnA1 ILE 60 HA -0.14 0.14 0.69 -0.75 4.18 4.11 6rhnA1 ILE 60 HB -0.05 -0.02 0.10 -0.04 1.89 1.88 6rhnA1 ILE 60 HG12 -0.03 0.04 -0.11 -0.04 1.49 1.35 6rhnA1 ILE 60 HG13 -0.03 0.07 -0.41 -0.04 1.21 0.80 6rhnA1 ILE 60 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.74 6rhnA1 ILE 60 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 6rhnA1 SER 61 H -0.20 0.20 0.00 -0.55 8.46 7.91 6rhnA1 SER 61 HA 0.06 0.29 0.25 -0.75 4.49 4.34 6rhnA1 SER 61 HB2 0.16 0.01 -0.01 -0.04 3.95 4.07 6rhnA1 SER 61 HB3 -0.14 0.05 0.05 -0.04 3.93 3.84 6rhnA1 GLN 62 H -0.01 0.24 -0.13 -0.55 8.47 8.03 6rhnA1 GLN 62 HA -0.01 0.17 0.32 -0.75 4.36 4.08 6rhnA1 GLN 62 HB2 0.02 -0.14 0.12 -0.04 2.15 2.11 6rhnA1 GLN 62 HB3 0.02 0.25 0.06 -0.04 2.02 2.32 6rhnA1 GLN 62 HG2 0.07 -0.08 -0.26 -0.04 2.40 2.09 6rhnA1 GLN 62 HG3 0.05 -0.09 -0.18 -0.04 2.39 2.13 6rhnA1 GLN 62 HE21 0.26 0.04 -0.04 -0.04 6.97 7.20 6rhnA1 GLN 62 HE22 0.12 -0.09 -0.04 -0.04 7.69 7.64 6rhnA1 ILE 63 H -0.02 0.24 0.11 -0.55 8.25 8.03 6rhnA1 ILE 63 HA -0.00 0.11 0.47 -0.75 4.18 4.00 6rhnA1 ILE 63 HB -0.02 0.05 0.09 -0.04 1.89 1.96 6rhnA1 ILE 63 HG12 -0.00 0.06 -0.02 -0.04 1.49 1.48 6rhnA1 ILE 63 HG13 0.00 0.01 0.00 -0.04 1.21 1.18 6rhnA1 ILE 63 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.85 6rhnA1 ILE 63 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 6rhnA1 SER 64 H 0.01 0.05 -0.16 -0.55 8.46 7.82 6rhnA1 SER 64 HA 0.01 0.14 0.31 -0.75 4.49 4.18 6rhnA1 SER 64 HB2 0.01 0.07 0.09 -0.04 3.95 4.08 6rhnA1 SER 64 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 6rhnA1 ALA 65 H 0.01 0.20 -0.80 -0.55 8.40 7.26 6rhnA1 ALA 65 HA -0.00 0.22 0.80 -0.75 4.34 4.61 6rhnA1 ALA 65 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 6rhnA1 ALA 66 H -0.00 0.43 -0.11 -0.55 8.40 8.17 6rhnA1 ALA 66 HA -0.01 -0.02 0.56 -0.75 4.34 4.12 6rhnA1 ALA 66 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 6rhnA1 GLU 67 H -0.00 0.06 0.19 -0.55 8.60 8.30 6rhnA1 GLU 67 HA 0.00 0.26 0.75 -0.75 4.29 4.55 6rhnA1 GLU 67 HB2 0.00 -0.11 0.06 -0.04 2.09 2.00 6rhnA1 GLU 67 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 6rhnA1 GLU 67 HG2 -0.00 0.09 0.02 -0.04 2.34 2.40 6rhnA1 GLU 67 HG3 -0.01 0.07 0.05 -0.04 2.34 2.42 6rhnA1 ASP 68 H 0.00 0.23 0.16 -0.55 8.40 8.24 6rhnA1 ASP 68 HA 0.01 0.14 0.37 -0.75 4.63 4.39 6rhnA1 ASP 68 HB2 0.00 -0.01 0.11 -0.04 2.71 2.77 6rhnA1 ASP 68 HB3 0.00 0.04 0.05 -0.04 2.70 2.76 6rhnA1 ALA 69 H 0.00 0.09 -0.19 -0.55 8.40 7.76 6rhnA1 ALA 69 HA 0.01 0.11 0.44 -0.75 4.34 4.15 6rhnA1 ALA 69 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 6rhnA1 ASP 70 H 0.01 0.40 -0.59 -0.55 8.40 7.68 6rhnA1 ASP 70 HA 0.01 0.10 0.61 -0.75 4.63 4.60 6rhnA1 ASP 70 HB2 0.01 0.31 0.14 -0.04 2.71 3.12 6rhnA1 ASP 70 HB3 0.01 -0.04 0.13 -0.04 2.70 2.77 6rhnA1 GLU 71 H 0.01 0.46 -0.39 -0.55 8.60 8.13 6rhnA1 GLU 71 HA 0.02 0.05 0.32 -0.75 4.29 3.93 6rhnA1 GLU 71 HB2 0.01 0.15 0.16 -0.04 2.09 2.37 6rhnA1 GLU 71 HB3 0.02 -0.01 -0.08 -0.04 1.99 1.88 6rhnA1 GLU 71 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 6rhnA1 GLU 71 HG3 0.01 0.02 0.08 -0.04 2.34 2.41 6rhnA1 SER 72 H 0.02 0.22 -0.07 -0.55 8.46 8.09 6rhnA1 SER 72 HA 0.04 0.09 0.45 -0.75 4.49 4.31 6rhnA1 SER 72 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 6rhnA1 SER 72 HB3 0.01 0.03 -0.09 -0.04 3.93 3.85 6rhnA1 LEU 73 H 0.03 0.17 -0.24 -0.55 8.37 7.78 6rhnA1 LEU 73 HA 0.08 0.05 0.48 -0.75 4.35 4.20 6rhnA1 LEU 73 HB2 0.03 -0.00 0.10 -0.04 1.64 1.72 6rhnA1 LEU 73 HB3 0.03 0.13 0.13 -0.04 1.64 1.89 6rhnA1 LEU 73 HG 0.06 0.02 -0.20 -0.04 1.64 1.49 6rhnA1 LEU 73 HD13 0.09 -0.00 0.06 -0.04 0.93 1.04 6rhnA1 LEU 73 HD23 0.04 -0.00 0.03 -0.04 0.89 0.91 6rhnA1 LEU 74 H 0.04 0.56 -0.10 -0.55 8.37 8.32 6rhnA1 LEU 74 HA 0.04 0.03 0.41 -0.75 4.35 4.09 6rhnA1 LEU 74 HB2 0.03 0.13 0.12 -0.04 1.64 1.87 6rhnA1 LEU 74 HB3 0.02 -0.03 0.00 -0.04 1.64 1.59 6rhnA1 LEU 74 HG 0.02 0.16 0.01 -0.04 1.64 1.79 6rhnA1 LEU 74 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 6rhnA1 LEU 74 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 6rhnA1 GLY 75 H 0.05 0.54 -0.15 -0.55 8.43 8.32 6rhnA1 GLY 75 HA2 0.03 0.02 0.43 -0.51 4.01 3.98 6rhnA1 GLY 75 HA3 0.04 0.06 0.30 -0.51 4.01 3.91 6rhnA1 HIS 76 H 0.15 0.38 -0.39 -0.55 8.41 8.01 6rhnA1 HIS 76 HA 0.01 0.00 0.44 -0.75 4.63 4.33 6rhnA1 HIS 76 HB2 0.03 0.11 0.13 -0.04 3.26 3.49 6rhnA1 HIS 76 HB3 0.04 0.16 0.11 -0.04 3.20 3.46 6rhnA1 HIS 76 HD2 0.07 0.03 -0.20 -0.04 6.97 6.83 6rhnA1 HIS 76 HE1 0.09 0.03 -0.04 -0.04 7.75 7.78 6rhnA1 LEU 77 H 0.06 0.42 -0.29 -0.55 8.37 8.01 6rhnA1 LEU 77 HA -0.05 0.01 0.29 -0.75 4.35 3.84 6rhnA1 LEU 77 HB2 0.01 0.12 0.03 -0.04 1.64 1.75 6rhnA1 LEU 77 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.52 6rhnA1 LEU 77 HG 0.07 0.23 0.06 -0.04 1.64 1.96 6rhnA1 LEU 77 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 6rhnA1 LEU 77 HD23 0.08 -0.03 -0.31 -0.04 0.89 0.59 6rhnA1 MET 78 H -0.01 0.34 -0.27 -0.55 8.47 7.98 6rhnA1 MET 78 HA -0.02 0.06 0.49 -0.75 4.52 4.30 6rhnA1 MET 78 HB2 0.00 0.14 0.10 -0.04 2.15 2.35 6rhnA1 MET 78 HB3 0.01 -0.01 0.01 -0.04 2.03 1.99 6rhnA1 MET 78 HG2 0.01 -0.02 -0.01 -0.04 2.63 2.57 6rhnA1 MET 78 HG3 0.00 0.07 0.02 -0.04 2.56 2.61 6rhnA1 MET 78 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.06 6rhnA1 ILE 79 H -0.07 0.40 -0.21 -0.55 8.25 7.82 6rhnA1 ILE 79 HA -0.05 0.05 0.39 -0.75 4.18 3.82 6rhnA1 ILE 79 HB -0.13 0.09 0.14 -0.04 1.89 1.95 6rhnA1 ILE 79 HG12 -0.00 0.18 0.06 -0.04 1.49 1.68 6rhnA1 ILE 79 HG13 0.02 -0.04 -0.03 -0.04 1.21 1.13 6rhnA1 ILE 79 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 6rhnA1 ILE 79 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 6rhnA1 VAL 80 H -0.27 0.60 -0.13 -0.55 8.24 7.89 6rhnA1 VAL 80 HA -0.41 0.03 0.44 -0.75 4.13 3.44 6rhnA1 VAL 80 HB -0.24 0.10 0.05 -0.04 2.12 1.98 6rhnA1 VAL 80 HG13 -0.47 -0.01 -0.21 -0.04 0.97 0.24 6rhnA1 VAL 80 HG23 -0.52 0.01 -0.06 -0.04 0.95 0.35 6rhnA1 GLY 81 H -0.11 0.48 -0.34 -0.55 8.43 7.92 6rhnA1 GLY 81 HA2 0.10 -0.00 0.29 -0.51 4.01 3.88 6rhnA1 GLY 81 HA3 -0.05 0.10 0.25 -0.51 4.01 3.81 6rhnA1 LYS 82 H -0.06 0.55 -0.22 -0.55 8.42 8.14 6rhnA1 LYS 82 HA -0.16 0.03 0.34 -0.75 4.32 3.79 6rhnA1 LYS 82 HB2 0.16 -0.03 0.05 -0.04 1.87 2.01 6rhnA1 LYS 82 HB3 0.08 0.08 0.09 -0.04 1.79 2.00 6rhnA1 LYS 82 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 6rhnA1 LYS 82 HG3 -0.04 0.21 0.03 -0.04 1.46 1.62 6rhnA1 LYS 82 HD2 0.03 -0.02 -0.23 -0.04 1.69 1.42 6rhnA1 LYS 82 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.61 6rhnA1 LYS 82 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.88 6rhnA1 LYS 82 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 6rhnA1 LYS 83 H -0.14 0.37 -0.38 -0.55 8.42 7.72 6rhnA1 LYS 83 HA -0.08 0.05 0.48 -0.75 4.32 4.01 6rhnA1 LYS 83 HB2 -0.28 0.07 0.17 -0.04 1.87 1.79 6rhnA1 LYS 83 HB3 -0.19 -0.04 -0.02 -0.04 1.79 1.50 6rhnA1 LYS 83 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.32 6rhnA1 LYS 83 HG3 -0.10 0.14 0.04 -0.04 1.46 1.50 6rhnA1 LYS 83 HD2 -0.19 -0.03 -0.07 -0.04 1.69 1.36 6rhnA1 LYS 83 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.49 6rhnA1 LYS 83 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 6rhnA1 LYS 83 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87 6rhnA1 CYS 84 H -0.21 0.70 -0.04 -0.55 8.50 8.41 6rhnA1 CYS 84 HA -0.23 0.03 0.40 -0.75 4.58 4.02 6rhnA1 CYS 84 HB2 -0.24 0.09 0.05 -0.04 2.97 2.83 6rhnA1 CYS 84 HB3 -0.72 -0.04 -0.08 -0.04 2.97 2.09 6rhnA1 ALA 85 H -0.07 0.54 -0.33 -0.55 8.40 7.99 6rhnA1 ALA 85 HA 0.02 -0.01 0.28 -0.75 4.34 3.88 6rhnA1 ALA 85 HB3 -0.43 0.04 -0.02 -0.04 1.41 0.96 6rhnA1 ALA 86 H -0.07 0.37 -0.41 -0.55 8.40 7.74 6rhnA1 ALA 86 HA 0.01 0.01 0.36 -0.75 4.34 3.97 6rhnA1 ALA 86 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 6rhnA1 ASP 87 H -0.07 0.49 -0.07 -0.55 8.40 8.20 6rhnA1 ASP 87 HA -0.03 0.01 0.39 -0.75 4.63 4.25 6rhnA1 ASP 87 HB2 -0.10 0.11 0.16 -0.04 2.71 2.84 6rhnA1 ASP 87 HB3 -0.05 -0.02 0.01 -0.04 2.70 2.59 6rhnA1 LEU 88 H -0.07 0.47 -0.33 -0.55 8.37 7.89 6rhnA1 LEU 88 HA -0.01 0.06 0.49 -0.75 4.35 4.14 6rhnA1 LEU 88 HB2 0.00 0.03 0.00 -0.04 1.64 1.63 6rhnA1 LEU 88 HB3 0.04 -0.06 0.07 -0.04 1.64 1.65 6rhnA1 LEU 88 HG -0.22 0.18 -0.02 -0.04 1.64 1.55 6rhnA1 LEU 88 HD13 -0.28 -0.04 -0.13 -0.04 0.93 0.44 6rhnA1 LEU 88 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 6rhnA1 GLY 89 H -0.00 0.45 -0.75 -0.55 8.43 7.59 6rhnA1 GLY 89 HA2 0.02 0.06 0.27 -0.51 4.01 3.85 6rhnA1 GLY 89 HA3 0.02 0.01 0.36 -0.51 4.01 3.90 6rhnA1 LEU 90 H 0.04 0.62 -0.13 -0.55 8.37 8.36 6rhnA1 LEU 90 HA 0.08 0.03 0.59 -0.75 4.35 4.30 6rhnA1 LEU 90 HB2 0.11 0.01 0.05 -0.04 1.64 1.76 6rhnA1 LEU 90 HB3 0.20 0.10 0.08 -0.04 1.64 1.98 6rhnA1 LEU 90 HG 0.08 0.09 -0.13 -0.04 1.64 1.64 6rhnA1 LEU 90 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 6rhnA1 LEU 90 HD23 0.10 -0.03 -0.14 -0.04 0.89 0.78 6rhnA1 LYS 91 H 0.05 0.55 0.04 -0.55 8.42 8.51 6rhnA1 LYS 91 HA 0.05 0.09 0.42 -0.75 4.32 4.14 6rhnA1 LYS 91 HB2 0.03 0.01 0.13 -0.04 1.87 1.99 6rhnA1 LYS 91 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.75 6rhnA1 LYS 91 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 6rhnA1 LYS 91 HG3 0.03 -0.01 -0.10 -0.04 1.46 1.34 6rhnA1 LYS 91 HD2 0.02 0.16 0.10 -0.04 1.69 1.93 6rhnA1 LYS 91 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 6rhnA1 LYS 91 HE2 0.01 -0.01 0.03 -0.04 2.99 2.99 6rhnA1 LYS 91 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 6rhnA1 LYS 92 H 0.05 0.08 -0.06 -0.55 8.42 7.93 6rhnA1 LYS 92 HA 0.01 0.19 0.68 -0.75 4.32 4.44 6rhnA1 LYS 92 HB2 0.03 -0.02 0.05 -0.04 1.87 1.88 6rhnA1 LYS 92 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 6rhnA1 LYS 92 HG2 0.00 0.02 0.00 -0.04 1.46 1.45 6rhnA1 LYS 92 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.32 6rhnA1 LYS 92 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 6rhnA1 LYS 92 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 6rhnA1 LYS 92 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 6rhnA1 LYS 92 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 6rhnA1 GLY 93 H 0.09 0.23 -0.55 -0.55 8.43 7.65 6rhnA1 GLY 93 HA2 -0.16 0.04 0.26 -0.51 4.01 3.64 6rhnA1 GLY 93 HA3 -0.09 0.21 0.94 -0.51 4.01 4.55 6rhnA1 TYR 94 H -0.34 0.31 0.24 -0.55 8.29 7.94 6rhnA1 TYR 94 HA -0.02 0.12 0.63 -0.75 4.56 4.54 6rhnA1 TYR 94 HB2 -0.05 0.02 0.03 -0.04 3.06 3.02 6rhnA1 TYR 94 HB3 0.00 0.07 -0.08 -0.04 2.98 2.93 6rhnA1 TYR 94 HD2 -0.01 0.05 -0.41 -0.04 7.15 6.73 6rhnA1 TYR 94 HE2 -0.01 0.03 -0.12 -0.04 6.85 6.71 6rhnA1 ARG 95 H 0.10 0.59 0.36 -0.55 8.46 8.96 6rhnA1 ARG 95 HA 0.03 0.15 0.94 -0.75 4.34 4.70 6rhnA1 ARG 95 HB2 0.03 0.03 -0.01 -0.04 1.90 1.91 6rhnA1 ARG 95 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 6rhnA1 ARG 95 HG2 0.02 -0.01 -0.26 -0.04 1.67 1.38 6rhnA1 ARG 95 HG3 0.06 0.01 0.10 -0.04 1.67 1.80 6rhnA1 ARG 95 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 6rhnA1 ARG 95 HD3 0.10 0.01 -0.01 -0.04 3.22 3.27 6rhnA1 MET 96 H 0.05 0.19 0.19 -0.55 8.47 8.36 6rhnA1 MET 96 HA 0.00 0.48 1.07 -0.75 4.52 5.32 6rhnA1 MET 96 HB2 0.05 -0.04 0.13 -0.04 2.15 2.24 6rhnA1 MET 96 HB3 0.02 -0.02 0.03 -0.04 2.03 2.02 6rhnA1 MET 96 HG2 0.03 0.06 -0.03 -0.04 2.63 2.64 6rhnA1 MET 96 HG3 0.22 -0.05 -0.16 -0.04 2.56 2.53 6rhnA1 MET 96 HE3 0.03 0.02 -0.05 -0.04 2.10 2.05 6rhnA1 VAL 97 H 0.04 0.52 0.33 -0.55 8.24 8.58 6rhnA1 VAL 97 HA 0.02 0.16 0.94 -0.75 4.13 4.50 6rhnA1 VAL 97 HB -0.02 -0.06 0.05 -0.04 2.12 2.05 6rhnA1 VAL 97 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.74 6rhnA1 VAL 97 HG23 -0.04 0.01 -0.30 -0.04 0.95 0.59 6rhnA1 VAL 98 H 0.01 0.27 0.18 -0.55 8.24 8.15 6rhnA1 VAL 98 HA -0.02 0.30 1.05 -0.75 4.13 4.71 6rhnA1 VAL 98 HB -0.01 -0.02 0.14 -0.04 2.12 2.19 6rhnA1 VAL 98 HG13 -0.06 0.00 -0.05 -0.04 0.97 0.82 6rhnA1 VAL 98 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 6rhnA1 ASN 99 H -0.09 0.24 0.15 -0.55 8.53 8.29 6rhnA1 ASN 99 HA -0.03 0.21 0.94 -0.75 4.76 5.13 6rhnA1 ASN 99 HB2 -0.01 -0.08 -0.09 -0.04 2.88 2.66 6rhnA1 ASN 99 HB3 -0.01 -0.01 -0.55 -0.04 2.79 2.19 6rhnA1 ASN 99 HD21 -0.08 0.00 -0.07 -0.04 7.03 6.84 6rhnA1 ASN 99 HD22 0.17 -0.05 -0.11 -0.04 7.74 7.72 6rhnA1 GLU 100 H -0.02 0.27 0.15 -0.55 8.60 8.45 6rhnA1 GLU 100 HA -0.06 0.13 1.02 -0.75 4.29 4.62 6rhnA1 GLU 100 HB2 -0.02 -0.04 -0.05 -0.04 2.09 1.93 6rhnA1 GLU 100 HB3 -0.01 0.09 0.11 -0.04 1.99 2.13 6rhnA1 GLU 100 HG2 0.01 0.06 -0.03 -0.04 2.34 2.33 6rhnA1 GLU 100 HG3 0.02 0.02 -0.33 -0.04 2.34 2.01 6rhnA1 GLY 101 H -0.02 0.16 0.12 -0.55 8.43 8.14 6rhnA1 GLY 101 HA2 0.18 0.13 0.36 -0.51 4.01 4.17 6rhnA1 GLY 101 HA3 0.07 0.05 0.35 -0.51 4.01 3.97 6rhnA1 SER 102 H 0.08 0.15 0.19 -0.55 8.46 8.33 6rhnA1 SER 102 HA 0.07 0.18 0.37 -0.75 4.49 4.36 6rhnA1 SER 102 HB2 0.04 0.08 0.04 -0.04 3.95 4.07 6rhnA1 SER 102 HB3 0.06 0.03 0.12 -0.04 3.93 4.10 6rhnA1 ASP 103 H 0.02 0.05 0.03 -0.55 8.40 7.96 6rhnA1 ASP 103 HA 0.00 0.13 0.48 -0.75 4.63 4.49 6rhnA1 ASP 103 HB2 0.01 -0.06 0.11 -0.04 2.71 2.73 6rhnA1 ASP 103 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.70 6rhnA1 GLY 104 H 0.01 0.13 -0.30 -0.55 8.43 7.72 6rhnA1 GLY 104 HA2 -0.02 0.10 0.49 -0.51 4.01 4.07 6rhnA1 GLY 104 HA3 -0.01 -0.14 0.30 -0.51 4.01 3.65 6rhnA1 GLY 105 H 0.02 0.23 -0.43 -0.55 8.43 7.69 6rhnA1 GLY 105 HA2 0.02 0.07 0.19 -0.51 4.01 3.77 6rhnA1 GLY 105 HA3 0.01 0.15 0.64 -0.51 4.01 4.30 6rhnA1 GLN 106 H 0.00 0.44 -0.19 -0.55 8.47 8.18 6rhnA1 GLN 106 HA 0.03 0.07 0.54 -0.75 4.36 4.25 6rhnA1 GLN 106 HB2 -0.11 0.03 -0.34 -0.04 2.15 1.69 6rhnA1 GLN 106 HB3 -0.17 -0.15 -0.02 -0.04 2.02 1.64 6rhnA1 GLN 106 HG2 -0.59 -0.03 -0.39 -0.04 2.40 1.36 6rhnA1 GLN 106 HG3 -0.12 0.08 0.04 -0.04 2.39 2.35 6rhnA1 GLN 106 HE21 -0.17 0.10 0.21 -0.04 6.97 7.06 6rhnA1 GLN 106 HE22 -0.18 0.28 0.11 -0.04 7.69 7.87 6rhnA1 SER 107 H 0.07 0.09 0.18 -0.55 8.46 8.26 6rhnA1 SER 107 HA 0.14 0.19 0.82 -0.75 4.49 4.89 6rhnA1 SER 107 HB2 0.05 -0.03 0.04 -0.04 3.95 3.97 6rhnA1 SER 107 HB3 0.05 -0.01 -0.00 -0.04 3.93 3.93 6rhnA1 VAL 108 H 0.01 0.07 0.14 -0.55 8.24 7.91 6rhnA1 VAL 108 HA 0.00 0.14 0.86 -0.75 4.13 4.37 6rhnA1 VAL 108 HB -0.35 0.06 0.18 -0.04 2.12 1.97 6rhnA1 VAL 108 HG13 -0.74 -0.01 -0.07 -0.04 0.97 0.10 6rhnA1 VAL 108 HG23 -0.26 0.01 -0.02 -0.04 0.95 0.63 6rhnA1 TYR 109 H 0.29 0.17 0.05 -0.55 8.29 8.24 6rhnA1 TYR 109 HA 0.13 0.24 0.75 -0.75 4.56 4.93 6rhnA1 TYR 109 HB2 0.08 -0.01 0.16 -0.04 3.06 3.25 6rhnA1 TYR 109 HB3 0.08 -0.04 0.15 -0.04 2.98 3.13 6rhnA1 TYR 109 HD2 0.04 0.02 -0.15 -0.04 7.15 7.01 6rhnA1 TYR 109 HE2 0.03 0.01 -0.12 -0.04 6.85 6.73 6rhnA1 HIS 110 H 0.23 0.65 -0.07 -0.55 8.41 8.68 6rhnA1 HIS 110 HA 0.34 0.12 0.57 -0.75 4.63 4.90 6rhnA1 HIS 110 HB2 0.18 -0.07 -0.19 -0.04 3.26 3.15 6rhnA1 HIS 110 HB3 0.32 -0.09 -0.05 -0.04 3.20 3.35 6rhnA1 HIS 110 HD2 0.31 0.32 -0.16 -0.04 6.97 7.39 6rhnA1 HIS 110 HE1 0.10 0.08 -0.27 -0.04 7.75 7.61 6rhnA1 VAL 111 H 0.08 0.61 0.13 -0.55 8.24 8.51 6rhnA1 VAL 111 HA 0.07 -0.04 0.44 -0.75 4.13 3.85 6rhnA1 VAL 111 HB 0.07 0.04 0.10 -0.04 2.12 2.28 6rhnA1 VAL 111 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 6rhnA1 VAL 111 HG23 0.00 -0.01 -0.29 -0.04 0.95 0.62 6rhnA1 HIS 112 H -0.18 0.18 0.31 -0.55 8.41 8.18 6rhnA1 HIS 112 HA -0.01 0.24 0.74 -0.75 4.63 4.85 6rhnA1 HIS 112 HB2 -0.21 -0.02 0.01 -0.04 3.26 3.00 6rhnA1 HIS 112 HB3 0.04 0.09 -0.01 -0.04 3.20 3.28 6rhnA1 HIS 112 HD2 -0.48 0.01 -0.10 -0.04 6.97 6.36 6rhnA1 HIS 112 HE1 0.03 0.03 0.18 -0.04 7.75 7.95 6rhnA1 LEU 113 H -0.05 0.57 0.35 -0.55 8.37 8.69 6rhnA1 LEU 113 HA -0.05 0.22 0.98 -0.75 4.35 4.74 6rhnA1 LEU 113 HB2 -0.03 -0.05 0.01 -0.04 1.64 1.54 6rhnA1 LEU 113 HB3 -0.06 0.02 0.21 -0.04 1.64 1.78 6rhnA1 LEU 113 HG -0.07 0.11 -0.35 -0.04 1.64 1.29 6rhnA1 LEU 113 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 6rhnA1 LEU 113 HD23 -0.04 -0.03 -0.20 -0.04 0.89 0.58 6rhnA1 HIS 114 H 0.11 0.75 0.44 -0.55 8.41 9.16 6rhnA1 HIS 114 HA -0.05 0.22 0.89 -0.75 4.63 4.93 6rhnA1 HIS 114 HB2 -0.04 -0.09 0.18 -0.04 3.26 3.27 6rhnA1 HIS 114 HB3 -0.04 0.02 0.01 -0.04 3.20 3.15 6rhnA1 HIS 114 HD2 -0.00 0.12 -0.01 -0.04 6.97 7.03 6rhnA1 HIS 114 HE1 0.21 -0.02 -0.04 -0.04 7.75 7.86 6rhnA1 VAL 115 H -0.29 0.65 0.32 -0.55 8.24 8.38 6rhnA1 VAL 115 HA -0.19 0.28 0.94 -0.75 4.13 4.39 6rhnA1 VAL 115 HB -1.84 -0.07 0.10 -0.04 2.12 0.26 6rhnA1 VAL 115 HG13 -0.40 0.01 -0.15 -0.04 0.97 0.39 6rhnA1 VAL 115 HG23 -0.33 -0.00 -0.21 -0.04 0.95 0.36 6rhnA1 LEU 116 H -0.10 0.62 0.31 -0.55 8.37 8.66 6rhnA1 LEU 116 HA -0.11 0.33 1.15 -0.75 4.35 4.97 6rhnA1 LEU 116 HB2 -0.13 -0.04 0.11 -0.04 1.64 1.54 6rhnA1 LEU 116 HB3 -0.14 0.05 0.01 -0.04 1.64 1.52 6rhnA1 LEU 116 HG -1.00 -0.02 -0.04 -0.04 1.64 0.54 6rhnA1 LEU 116 HD13 -0.30 -0.02 -0.17 -0.04 0.93 0.40 6rhnA1 LEU 116 HD23 -0.31 0.00 -0.12 -0.04 0.89 0.43 6rhnA1 GLY 117 H 0.04 0.70 0.36 -0.55 8.43 8.98 6rhnA1 GLY 117 HA2 0.07 0.12 0.65 -0.51 4.01 4.33 6rhnA1 GLY 117 HA3 0.10 0.10 0.36 -0.51 4.01 4.07 6rhnA1 GLY 118 H 0.07 0.24 0.16 -0.55 8.43 8.35 6rhnA1 GLY 118 HA2 0.05 0.04 0.37 -0.51 4.01 3.95 6rhnA1 GLY 118 HA3 0.05 0.10 0.73 -0.51 4.01 4.39 6rhnA1 ARG 119 H 0.04 0.22 -0.15 -0.55 8.46 8.02 6rhnA1 ARG 119 HA 0.02 0.09 0.40 -0.75 4.34 4.10 6rhnA1 ARG 119 HB2 0.02 -0.01 0.08 -0.04 1.90 1.95 6rhnA1 ARG 119 HB3 0.03 0.10 -0.10 -0.04 1.80 1.78 6rhnA1 ARG 119 HG2 0.02 -0.07 -0.22 -0.04 1.67 1.36 6rhnA1 ARG 119 HG3 0.02 0.04 -0.56 -0.04 1.67 1.12 6rhnA1 ARG 119 HD2 0.02 0.03 -0.06 -0.04 3.22 3.16 6rhnA1 ARG 119 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 6rhnA1 GLN 120 H 0.02 0.13 0.07 -0.55 8.47 8.14 6rhnA1 GLN 120 HA 0.01 0.05 0.48 -0.75 4.36 4.15 6rhnA1 GLN 120 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 6rhnA1 GLN 120 HB3 0.01 -0.03 0.12 -0.04 2.02 2.09 6rhnA1 GLN 120 HG2 0.01 -0.05 -0.04 -0.04 2.40 2.28 6rhnA1 GLN 120 HG3 0.02 0.13 -0.30 -0.04 2.39 2.20 6rhnA1 GLN 120 HE21 -0.02 -0.06 0.04 -0.04 6.97 6.88 6rhnA1 GLN 120 HE22 0.01 0.53 0.08 -0.04 7.69 8.26 6rhnA1 MET 121 H 0.02 0.13 0.18 -0.55 8.47 8.25 6rhnA1 MET 121 HA 0.03 0.09 0.65 -0.75 4.52 4.53 6rhnA1 MET 121 HB2 0.04 -0.02 0.04 -0.04 2.15 2.18 6rhnA1 MET 121 HB3 0.06 0.05 0.01 -0.04 2.03 2.11 6rhnA1 MET 121 HG2 0.02 0.05 -0.01 -0.04 2.63 2.64 6rhnA1 MET 121 HG3 0.02 -0.04 -0.06 -0.04 2.56 2.44 6rhnA1 MET 121 HE3 -0.04 0.00 -0.05 -0.04 2.10 1.97 6rhnA1 ASN 122 H 0.06 0.10 0.08 -0.55 8.53 8.22 6rhnA1 ASN 122 HA 0.11 0.16 0.68 -0.75 4.76 4.96 6rhnA1 ASN 122 HB2 0.04 0.01 0.01 -0.04 2.88 2.90 6rhnA1 ASN 122 HB3 0.05 0.05 -0.08 -0.04 2.79 2.77 6rhnA1 ASN 122 HD21 0.06 -0.01 0.03 -0.04 7.03 7.06 6rhnA1 ASN 122 HD22 0.06 0.03 -0.06 -0.04 7.74 7.72 6rhnA1 TRP 123 H 0.21 0.26 0.16 -0.55 7.97 8.06 6rhnA1 TRP 123 HA -0.02 0.06 0.59 -0.75 4.62 4.49 6rhnA1 TRP 123 HB2 -0.02 0.01 -0.17 -0.04 3.23 3.01 6rhnA1 TRP 123 HB3 -0.02 -0.01 0.02 -0.04 3.23 3.19 6rhnA1 TRP 123 HD1 -0.01 -0.01 -0.06 -0.04 7.22 7.10 6rhnA1 TRP 123 HE1 -0.01 -0.02 0.01 -0.04 10.20 10.13 6rhnA1 TRP 123 HE3 -0.03 0.20 -0.05 -0.04 7.59 7.67 6rhnA1 TRP 123 HZ2 -0.02 -0.02 0.03 -0.04 7.44 7.38 6rhnA1 TRP 123 HZ3 -0.03 0.01 0.03 -0.04 7.13 7.10 6rhnA1 TRP 123 HH2 -0.02 -0.02 0.04 -0.04 7.19 7.15 6rhnA1 PRO 124 HA -1.79 0.06 0.37 -0.51 4.44 2.57 6rhnA1 PRO 124 HB2 -0.48 0.25 -0.07 -0.04 2.28 1.94 6rhnA1 PRO 124 HB3 -0.51 -0.04 0.09 -0.04 2.02 1.52 6rhnA1 PRO 124 HG2 -0.21 -0.03 -0.00 -0.04 2.03 1.75 6rhnA1 PRO 124 HG3 -0.18 0.00 0.06 -0.04 2.03 1.87 6rhnA1 PRO 124 HD2 -0.09 0.11 0.40 -0.04 3.68 4.06 6rhnA1 PRO 124 HD3 -0.13 0.05 0.21 -0.04 3.65 3.74 6rhnA1 PRO 125 HA -0.15 0.13 0.44 -0.51 4.44 4.36 6rhnA1 PRO 125 HB2 -0.12 0.00 0.20 -0.04 2.28 2.32 6rhnA1 PRO 125 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 6rhnA1 PRO 125 HG2 -0.35 0.03 0.09 -0.04 2.03 1.76 6rhnA1 PRO 125 HG3 -0.50 0.00 0.11 -0.04 2.03 1.60 6rhnA1 PRO 125 HD2 -0.87 0.15 0.07 -0.04 3.68 2.99 6rhnA1 PRO 125 HD3 -2.79 0.05 0.20 -0.04 3.65 1.06 6rhnA1 GLY 126 H -0.18 0.51 -0.24 -0.55 8.43 7.98 6rhnA1 GLY 126 HA2 -0.10 0.04 0.14 -0.51 4.01 3.58 6rhnA1 GLY 126 HA3 -0.11 0.21 0.59 -0.51 4.01 4.20