============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 9 1.000 -0.136 -6.402 6.396 -99.200 -91.000 HIS 14 0.900 1.620 -4.346 11.762 -99.200 -91.000 TRP 21 1.040 3.736 3.876 -2.557 -99.200 -91.000 TRP6 21 1.020 2.652 5.088 -4.303 -99.200 -91.000 PHE 31 1.000 11.942 15.287 2.816 -99.200 -91.000 TRP 36 1.040 7.363 9.166 5.921 -99.200 -91.000 TRP6 36 1.020 6.114 10.113 7.753 -99.200 -91.000 TYR 53 0.840 6.648 -10.344 -5.514 -99.200 -91.000 HIS 77 0.900 -6.388 13.769 -1.210 -99.200 -91.000 PHE 80 1.000 -15.282 10.673 1.888 -99.200 -91.000 TYR 86 0.840 -9.221 1.015 -0.531 -99.200 -91.000 PHE 106 1.000 -8.466 -3.375 -4.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sm7A16 GLN 1 HA -0.01 -0.06 0.32 -0.75 4.36 3.86 1sm7A16 GLN 1 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.12 1sm7A16 GLN 1 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 1sm7A16 GLN 1 HG2 -0.01 -0.03 -0.13 -0.04 2.40 2.19 1sm7A16 GLN 1 HG3 -0.00 0.03 -0.04 -0.04 2.39 2.34 1sm7A16 GLN 1 HE21 0.00 0.00 0.02 -0.04 6.97 6.96 1sm7A16 GLN 1 HE22 0.00 -0.04 0.03 -0.04 7.69 7.64 1sm7A16 PRO 2 HA -0.01 0.16 0.41 -0.51 4.44 4.49 1sm7A16 PRO 2 HB2 -0.00 -0.15 0.21 -0.04 2.28 2.30 1sm7A16 PRO 2 HB3 -0.00 0.10 0.16 -0.04 2.02 2.24 1sm7A16 PRO 2 HG2 0.00 -0.03 0.07 -0.04 2.03 2.03 1sm7A16 PRO 2 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 1sm7A16 PRO 2 HD2 0.00 0.12 0.13 -0.04 3.68 3.89 1sm7A16 PRO 2 HD3 -0.00 0.14 0.20 -0.04 3.65 3.94 1sm7A16 GLN 3 H -0.01 0.19 0.16 -0.55 8.47 8.27 1sm7A16 GLN 3 HA -0.03 0.01 0.34 -0.75 4.36 3.93 1sm7A16 GLN 3 HB2 -0.01 0.03 0.14 -0.04 2.15 2.27 1sm7A16 GLN 3 HB3 0.00 0.06 -0.08 -0.04 2.02 1.96 1sm7A16 GLN 3 HG2 -0.00 0.07 -0.05 -0.04 2.40 2.38 1sm7A16 GLN 3 HG3 0.00 -0.09 -0.03 -0.04 2.39 2.23 1sm7A16 GLN 3 HE21 -0.01 0.05 -0.14 -0.04 6.97 6.83 1sm7A16 GLN 3 HE22 -0.04 0.03 -0.06 -0.04 7.69 7.58 1sm7A16 LYS 4 H 0.00 0.03 -0.53 -0.55 8.42 7.37 1sm7A16 LYS 4 HA 0.01 0.02 0.38 -0.75 4.32 3.97 1sm7A16 LYS 4 HB2 0.01 -0.05 0.00 -0.04 1.87 1.79 1sm7A16 LYS 4 HB3 0.01 0.13 -0.11 -0.04 1.79 1.77 1sm7A16 LYS 4 HG2 0.01 -0.03 0.07 -0.04 1.46 1.47 1sm7A16 LYS 4 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1sm7A16 LYS 4 HD2 0.01 0.07 -0.06 -0.04 1.69 1.67 1sm7A16 LYS 4 HD3 0.02 -0.01 -0.11 -0.04 1.68 1.54 1sm7A16 LYS 4 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1sm7A16 LYS 4 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1sm7A16 CYS 5 H 0.00 0.58 -0.26 -0.55 8.50 8.27 1sm7A16 CYS 5 HA 0.04 0.08 0.74 -0.75 4.58 4.69 1sm7A16 CYS 5 HB2 0.00 0.13 -0.01 -0.04 2.97 3.05 1sm7A16 CYS 5 HB3 -0.01 0.04 -0.14 -0.04 2.97 2.82 1sm7A16 GLN 6 H -0.03 0.25 -0.03 -0.55 8.47 8.12 1sm7A16 GLN 6 HA -0.13 -0.00 0.33 -0.75 4.36 3.81 1sm7A16 GLN 6 HB2 -0.03 0.01 0.06 -0.04 2.15 2.15 1sm7A16 GLN 6 HB3 -0.10 0.01 0.01 -0.04 2.02 1.90 1sm7A16 GLN 6 HG2 -0.22 -0.08 -0.13 -0.04 2.40 1.93 1sm7A16 GLN 6 HG3 -0.08 0.11 -0.15 -0.04 2.39 2.22 1sm7A16 GLN 6 HE21 -0.21 0.01 -0.15 -0.04 6.97 6.59 1sm7A16 GLN 6 HE22 -0.10 0.01 -0.13 -0.04 7.69 7.43 1sm7A16 ARG 7 H 0.04 0.77 -0.41 -0.55 8.46 8.30 1sm7A16 ARG 7 HA 0.06 0.05 0.51 -0.75 4.34 4.21 1sm7A16 ARG 7 HB2 0.03 0.17 -0.00 -0.04 1.90 2.06 1sm7A16 ARG 7 HB3 0.04 0.03 -0.07 -0.04 1.80 1.76 1sm7A16 ARG 7 HG2 0.03 0.01 -0.03 -0.04 1.67 1.63 1sm7A16 ARG 7 HG3 0.03 -0.04 -0.04 -0.04 1.67 1.58 1sm7A16 ARG 7 HD2 0.02 -0.02 -0.09 -0.04 3.22 3.08 1sm7A16 ARG 7 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 1sm7A16 GLU 8 H 0.07 0.30 -0.03 -0.55 8.60 8.39 1sm7A16 GLU 8 HA 0.06 0.01 0.47 -0.75 4.29 4.09 1sm7A16 GLU 8 HB2 0.06 0.11 0.27 -0.04 2.09 2.50 1sm7A16 GLU 8 HB3 0.08 0.02 0.06 -0.04 1.99 2.10 1sm7A16 GLU 8 HG2 0.04 -0.04 0.07 -0.04 2.34 2.38 1sm7A16 GLU 8 HG3 0.04 0.02 0.07 -0.04 2.34 2.43 1sm7A16 PHE 9 H 0.23 0.75 -0.13 -0.55 8.34 8.64 1sm7A16 PHE 9 HA 0.05 0.13 0.31 -0.75 4.62 4.36 1sm7A16 PHE 9 HB2 0.02 0.00 -0.00 -0.04 3.15 3.13 1sm7A16 PHE 9 HB3 0.01 0.00 -0.01 -0.04 3.06 3.02 1sm7A16 PHE 9 HD2 -0.01 0.17 -0.04 -0.04 7.28 7.36 1sm7A16 PHE 9 HE2 -0.04 -0.05 -0.06 -0.04 7.38 7.18 1sm7A16 PHE 9 HZ 0.00 -0.18 0.07 -0.04 7.32 7.17 1sm7A16 GLN 10 H 0.27 0.37 -0.43 -0.55 8.47 8.13 1sm7A16 GLN 10 HA -0.58 0.06 0.65 -0.75 4.36 3.74 1sm7A16 GLN 10 HB2 0.26 0.22 0.16 -0.04 2.15 2.74 1sm7A16 GLN 10 HB3 -0.03 -0.00 0.07 -0.04 2.02 2.02 1sm7A16 GLN 10 HG2 -0.93 -0.01 0.07 -0.04 2.40 1.49 1sm7A16 GLN 10 HG3 0.12 -0.08 -0.01 -0.04 2.39 2.39 1sm7A16 GLN 10 HE21 -0.46 -0.01 0.02 -0.04 6.97 6.48 1sm7A16 GLN 10 HE22 -0.08 -0.02 0.01 -0.04 7.69 7.56 1sm7A16 GLN 11 H 0.08 0.15 -0.70 -0.55 8.47 7.46 1sm7A16 GLN 11 HA 0.07 0.03 0.40 -0.75 4.36 4.10 1sm7A16 GLN 11 HB2 0.05 0.01 0.07 -0.04 2.15 2.24 1sm7A16 GLN 11 HB3 0.06 0.19 0.23 -0.04 2.02 2.46 1sm7A16 GLN 11 HG2 0.03 -0.02 -0.04 -0.04 2.40 2.33 1sm7A16 GLN 11 HG3 0.04 -0.01 -0.13 -0.04 2.39 2.25 1sm7A16 GLN 11 HE21 0.03 0.04 0.02 -0.04 6.97 7.01 1sm7A16 GLN 11 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.63 1sm7A16 GLU 12 H 0.07 0.13 -0.04 -0.55 8.60 8.22 1sm7A16 GLU 12 HA -0.07 0.13 0.57 -0.75 4.29 4.16 1sm7A16 GLU 12 HB2 -0.05 -0.02 0.15 -0.04 2.09 2.12 1sm7A16 GLU 12 HB3 -0.00 0.13 -0.24 -0.04 1.99 1.84 1sm7A16 GLU 12 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.15 1sm7A16 GLU 12 HG3 0.00 0.04 -0.09 -0.04 2.34 2.25 1sm7A16 GLN 13 H 0.05 0.15 -0.06 -0.55 8.47 8.06 1sm7A16 GLN 13 HA -0.13 0.12 0.75 -0.75 4.36 4.35 1sm7A16 GLN 13 HB2 -0.01 -0.04 -0.02 -0.04 2.15 2.04 1sm7A16 GLN 13 HB3 -0.03 0.01 0.22 -0.04 2.02 2.17 1sm7A16 GLN 13 HG2 -0.06 0.06 0.14 -0.04 2.40 2.50 1sm7A16 GLN 13 HG3 -0.03 -0.01 -0.21 -0.04 2.39 2.09 1sm7A16 GLN 13 HE21 -0.02 0.02 0.02 -0.04 6.97 6.94 1sm7A16 GLN 13 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.61 1sm7A16 HIS 14 H -0.39 0.02 -0.01 -0.55 8.41 7.48 1sm7A16 HIS 14 HA -1.11 0.20 0.51 -0.75 4.63 3.48 1sm7A16 HIS 14 HB2 -0.21 0.09 0.04 -0.04 3.26 3.14 1sm7A16 HIS 14 HB3 -0.49 -0.09 0.16 -0.04 3.20 2.73 1sm7A16 HIS 14 HD2 -0.07 -0.00 0.00 -0.04 6.97 6.86 1sm7A16 HIS 14 HE1 -0.06 0.34 -0.47 -0.04 7.75 7.51 1sm7A16 LEU 15 H -0.11 0.09 0.18 -0.55 8.37 7.98 1sm7A16 LEU 15 HA 0.02 0.27 0.70 -0.75 4.35 4.58 1sm7A16 LEU 15 HB2 0.22 -0.01 0.11 -0.04 1.64 1.91 1sm7A16 LEU 15 HB3 0.15 -0.26 0.05 -0.04 1.64 1.55 1sm7A16 LEU 15 HG 0.40 -0.02 -0.03 -0.04 1.64 1.95 1sm7A16 LEU 15 HD13 0.15 0.00 -0.02 -0.04 0.93 1.02 1sm7A16 LEU 15 HD23 0.02 0.08 -0.21 -0.04 0.89 0.75 1sm7A16 ARG 16 H 0.09 -0.02 0.01 -0.55 8.46 7.98 1sm7A16 ARG 16 HA 0.08 0.30 0.60 -0.75 4.34 4.56 1sm7A16 ARG 16 HB2 0.02 -0.03 0.01 -0.04 1.90 1.86 1sm7A16 ARG 16 HB3 0.03 0.04 -0.01 -0.04 1.80 1.82 1sm7A16 ARG 16 HG2 -0.01 0.05 0.02 -0.04 1.67 1.69 1sm7A16 ARG 16 HG3 -0.02 0.18 -0.43 -0.04 1.67 1.36 1sm7A16 ARG 16 HD2 -0.06 -0.00 -0.10 -0.04 3.22 3.01 1sm7A16 ARG 16 HD3 -0.08 -0.01 -0.05 -0.04 3.22 3.03 1sm7A16 ALA 17 H 0.10 0.27 0.08 -0.55 8.40 8.30 1sm7A16 ALA 17 HA 0.22 0.11 0.31 -0.75 4.34 4.23 1sm7A16 ALA 17 HB3 0.13 0.03 0.09 -0.04 1.41 1.61 1sm7A16 CYS 18 H 0.19 -0.03 -0.46 -0.55 8.50 7.65 1sm7A16 CYS 18 HA 0.55 0.08 0.48 -0.75 4.58 4.94 1sm7A16 CYS 18 HB2 0.19 -0.08 0.04 -0.04 2.97 3.08 1sm7A16 CYS 18 HB3 0.22 0.08 -0.07 -0.04 2.97 3.16 1sm7A16 GLN 19 H 0.15 0.02 -0.19 -0.55 8.47 7.90 1sm7A16 GLN 19 HA -0.04 0.08 0.56 -0.75 4.36 4.20 1sm7A16 GLN 19 HB2 0.05 0.24 0.02 -0.04 2.15 2.42 1sm7A16 GLN 19 HB3 0.08 -0.19 -0.25 -0.04 2.02 1.61 1sm7A16 GLN 19 HG2 0.12 -0.31 -0.36 -0.04 2.40 1.81 1sm7A16 GLN 19 HG3 0.10 0.09 -0.19 -0.04 2.39 2.35 1sm7A16 GLN 19 HE21 0.08 0.02 0.02 -0.04 6.97 7.05 1sm7A16 GLN 19 HE22 0.09 -0.04 0.06 -0.04 7.69 7.75 1sm7A16 GLN 20 H 0.07 0.02 -0.71 -0.55 8.47 7.30 1sm7A16 GLN 20 HA 0.16 0.20 0.64 -0.75 4.36 4.60 1sm7A16 GLN 20 HB2 0.27 -0.10 -0.41 -0.04 2.15 1.86 1sm7A16 GLN 20 HB3 0.55 -0.02 -0.14 -0.04 2.02 2.37 1sm7A16 GLN 20 HG2 0.34 0.16 0.02 -0.04 2.40 2.89 1sm7A16 GLN 20 HG3 0.17 -0.05 -0.40 -0.04 2.39 2.07 1sm7A16 GLN 20 HE21 0.10 0.08 -0.02 -0.04 6.97 7.09 1sm7A16 GLN 20 HE22 -0.42 0.00 -0.04 -0.04 7.69 7.19 1sm7A16 TRP 21 H 0.31 0.46 0.10 -0.55 7.97 8.29 1sm7A16 TRP 21 HA 0.07 0.08 0.53 -0.75 4.62 4.56 1sm7A16 TRP 21 HB2 0.06 -0.03 0.13 -0.04 3.23 3.34 1sm7A16 TRP 21 HB3 0.08 0.17 0.25 -0.04 3.23 3.69 1sm7A16 TRP 21 HD1 0.07 0.10 0.36 -0.04 7.22 7.71 1sm7A16 TRP 21 HE1 0.05 -0.02 0.04 -0.04 10.20 10.23 1sm7A16 TRP 21 HE3 0.03 -0.03 -0.26 -0.04 7.59 7.29 1sm7A16 TRP 21 HZ2 0.04 0.01 -0.18 -0.04 7.44 7.27 1sm7A16 TRP 21 HZ3 0.03 0.03 -0.06 -0.04 7.13 7.08 1sm7A16 TRP 21 HH2 0.04 0.04 -0.07 -0.04 7.19 7.16 1sm7A16 ILE 22 H -1.03 0.18 -0.23 -0.55 8.25 6.62 1sm7A16 ILE 22 HA -1.24 0.06 0.36 -0.75 4.18 2.60 1sm7A16 ILE 22 HB -0.45 0.08 -0.14 -0.04 1.89 1.34 1sm7A16 ILE 22 HG12 -2.30 -0.05 0.02 -0.04 1.49 -0.87 1sm7A16 ILE 22 HG13 -0.87 0.12 0.12 -0.04 1.21 0.54 1sm7A16 ILE 22 HG23 -0.40 -0.00 0.02 -0.04 0.93 0.51 1sm7A16 ILE 22 HD13 -0.26 -0.01 -0.01 -0.04 0.88 0.57 1sm7A16 ARG 23 H -0.22 0.23 -0.63 -0.55 8.46 7.28 1sm7A16 ARG 23 HA -0.22 0.07 0.74 -0.75 4.34 4.18 1sm7A16 ARG 23 HB2 -0.17 0.07 0.12 -0.04 1.90 1.88 1sm7A16 ARG 23 HB3 -0.45 0.12 0.01 -0.04 1.80 1.45 1sm7A16 ARG 23 HG2 -0.26 0.00 0.05 -0.04 1.67 1.43 1sm7A16 ARG 23 HG3 -0.21 -0.05 0.09 -0.04 1.67 1.45 1sm7A16 ARG 23 HD2 -0.13 -0.00 -0.12 -0.04 3.22 2.93 1sm7A16 ARG 23 HD3 -0.08 -0.00 -0.08 -0.04 3.22 3.02 1sm7A16 GLN 24 H -0.06 0.27 0.08 -0.55 8.47 8.21 1sm7A16 GLN 24 HA -0.09 0.13 0.51 -0.75 4.36 4.15 1sm7A16 GLN 24 HB2 0.18 -0.06 0.21 -0.04 2.15 2.44 1sm7A16 GLN 24 HB3 0.14 -0.01 0.11 -0.04 2.02 2.22 1sm7A16 GLN 24 HG2 -0.16 0.06 -0.03 -0.04 2.40 2.22 1sm7A16 GLN 24 HG3 0.17 -0.04 -0.05 -0.04 2.39 2.43 1sm7A16 GLN 24 HE21 0.25 -0.06 -0.15 -0.04 6.97 6.97 1sm7A16 GLN 24 HE22 0.29 0.05 -0.05 -0.04 7.69 7.94 1sm7A16 GLN 25 H 0.02 0.31 -0.30 -0.55 8.47 7.96 1sm7A16 GLN 25 HA 0.15 0.04 0.51 -0.75 4.36 4.31 1sm7A16 GLN 25 HB2 0.21 -0.06 0.08 -0.04 2.15 2.34 1sm7A16 GLN 25 HB3 0.38 -0.00 0.05 -0.04 2.02 2.41 1sm7A16 GLN 25 HG2 -0.20 -0.08 0.03 -0.04 2.40 2.11 1sm7A16 GLN 25 HG3 -0.08 0.02 -0.24 -0.04 2.39 2.06 1sm7A16 GLN 25 HE21 0.04 -0.07 -0.10 -0.04 6.97 6.80 1sm7A16 GLN 25 HE22 0.04 0.05 -0.37 -0.04 7.69 7.37 1sm7A16 LEU 26 H -0.06 0.21 -0.72 -0.55 8.37 7.26 1sm7A16 LEU 26 HA -0.03 0.17 0.78 -0.75 4.35 4.52 1sm7A16 LEU 26 HB2 -0.14 -0.14 0.09 -0.04 1.64 1.41 1sm7A16 LEU 26 HB3 -0.10 -0.05 0.14 -0.04 1.64 1.59 1sm7A16 LEU 26 HG -0.08 -0.06 -0.31 -0.04 1.64 1.15 1sm7A16 LEU 26 HD13 -0.18 0.12 0.07 -0.04 0.93 0.90 1sm7A16 LEU 26 HD23 -0.18 -0.01 -0.00 -0.04 0.89 0.67 1sm7A16 ALA 27 H -0.08 0.11 0.11 -0.55 8.40 7.99 1sm7A16 ALA 27 HA -0.07 0.20 0.61 -0.75 4.34 4.32 1sm7A16 ALA 27 HB3 -0.07 0.00 0.09 -0.04 1.41 1.39 1sm7A16 GLY 28 H -0.17 0.04 -0.22 -0.55 8.43 7.54 1sm7A16 GLY 28 HA2 -0.23 0.02 0.47 -0.51 4.01 3.76 1sm7A16 GLY 28 HA3 -0.25 0.02 0.36 -0.51 4.01 3.63 1sm7A16 SER 29 H -0.30 0.60 -0.25 -0.55 8.46 7.96 1sm7A16 SER 29 HA -0.54 0.06 0.47 -0.75 4.49 3.72 1sm7A16 SER 29 HB2 -0.19 -0.11 0.10 -0.04 3.95 3.71 1sm7A16 SER 29 HB3 -0.29 0.16 -0.39 -0.04 3.93 3.37 1sm7A16 PRO 30 HA -0.63 0.16 0.66 -0.51 4.44 4.12 1sm7A16 PRO 30 HB2 -0.14 -0.14 0.03 -0.04 2.28 1.99 1sm7A16 PRO 30 HB3 -0.19 0.07 0.13 -0.04 2.02 1.99 1sm7A16 PRO 30 HG2 -0.09 0.01 0.02 -0.04 2.03 1.92 1sm7A16 PRO 30 HG3 -0.15 0.06 0.06 -0.04 2.03 1.96 1sm7A16 PRO 30 HD2 -0.27 0.12 0.10 -0.04 3.68 3.60 1sm7A16 PRO 30 HD3 -0.30 0.10 0.06 -0.04 3.65 3.46 1sm7A16 PHE 31 H -0.15 0.14 0.02 -0.55 8.34 7.79 1sm7A16 PHE 31 HA 0.08 0.17 0.57 -0.75 4.62 4.68 1sm7A16 PHE 31 HB2 0.03 0.03 0.06 -0.04 3.15 3.24 1sm7A16 PHE 31 HB3 0.05 -0.02 0.03 -0.04 3.06 3.07 1sm7A16 PHE 31 HD2 0.07 -0.10 -0.03 -0.04 7.28 7.18 1sm7A16 PHE 31 HE2 0.06 -0.07 -0.02 -0.04 7.38 7.31 1sm7A16 PHE 31 HZ 0.02 0.01 0.03 -0.04 7.32 7.34 1sm7A16 SER 32 H 0.05 0.13 -0.09 -0.55 8.46 8.00 1sm7A16 SER 32 HA 0.06 0.11 0.49 -0.75 4.49 4.40 1sm7A16 SER 32 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1sm7A16 SER 32 HB3 0.04 -0.12 0.15 -0.04 3.93 3.96 1sm7A16 GLU 33 H 0.07 -0.06 -0.03 -0.55 8.60 8.03 1sm7A16 GLU 33 HA 0.05 0.24 0.77 -0.75 4.29 4.60 1sm7A16 GLU 33 HB2 0.03 0.01 -0.12 -0.04 2.09 1.97 1sm7A16 GLU 33 HB3 0.04 -0.03 0.04 -0.04 1.99 2.00 1sm7A16 GLU 33 HG2 0.03 0.01 -0.08 -0.04 2.34 2.25 1sm7A16 GLU 33 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 1sm7A16 ASN 34 H 0.07 -0.03 0.03 -0.55 8.53 8.06 1sm7A16 ASN 34 HA 0.05 0.18 0.73 -0.75 4.76 4.97 1sm7A16 ASN 34 HB2 0.04 -0.05 0.05 -0.04 2.88 2.87 1sm7A16 ASN 34 HB3 0.07 0.00 0.11 -0.04 2.79 2.94 1sm7A16 ASN 34 HD21 -0.03 -0.03 -0.21 -0.04 7.03 6.72 1sm7A16 ASN 34 HD22 -0.09 0.04 -0.09 -0.04 7.74 7.56 1sm7A16 GLN 35 H 0.10 0.24 0.02 -0.55 8.47 8.29 1sm7A16 GLN 35 HA 0.40 0.11 0.62 -0.75 4.36 4.75 1sm7A16 GLN 35 HB2 0.18 -0.07 -0.01 -0.04 2.15 2.20 1sm7A16 GLN 35 HB3 0.17 0.06 0.01 -0.04 2.02 2.22 1sm7A16 GLN 35 HG2 0.07 0.04 0.07 -0.04 2.40 2.54 1sm7A16 GLN 35 HG3 0.05 -0.11 -0.02 -0.04 2.39 2.27 1sm7A16 GLN 35 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1sm7A16 GLN 35 HE22 0.02 0.05 0.03 -0.04 7.69 7.75 1sm7A16 TRP 36 H 0.58 0.26 0.13 -0.55 7.97 8.38 1sm7A16 TRP 36 HA 0.07 0.07 0.28 -0.75 4.62 4.28 1sm7A16 TRP 36 HB2 0.11 0.10 0.14 -0.04 3.23 3.54 1sm7A16 TRP 36 HB3 0.17 -0.13 0.06 -0.04 3.23 3.29 1sm7A16 TRP 36 HD1 0.08 -0.04 -0.17 -0.04 7.22 7.05 1sm7A16 TRP 36 HE1 0.03 -0.04 -0.04 -0.04 10.20 10.11 1sm7A16 TRP 36 HE3 -0.00 0.02 0.01 -0.04 7.59 7.57 1sm7A16 TRP 36 HZ2 -0.01 0.04 0.01 -0.04 7.44 7.44 1sm7A16 TRP 36 HZ3 -0.02 -0.04 -0.01 -0.04 7.13 7.02 1sm7A16 TRP 36 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.12 1sm7A16 GLY 37 H 0.41 0.09 -0.19 -0.55 8.43 8.19 1sm7A16 GLY 37 HA2 0.08 0.08 0.14 -0.51 4.01 3.80 1sm7A16 GLY 37 HA3 0.12 0.08 0.36 -0.51 4.01 4.06 1sm7A16 PRO 38 HA 0.02 0.23 0.50 -0.51 4.44 4.68 1sm7A16 PRO 38 HB2 -0.17 0.08 0.05 -0.04 2.28 2.19 1sm7A16 PRO 38 HB3 -0.36 0.12 0.07 -0.04 2.02 1.81 1sm7A16 PRO 38 HG2 -0.08 0.02 0.09 -0.04 2.03 2.02 1sm7A16 PRO 38 HG3 -0.22 0.11 0.03 -0.04 2.03 1.91 1sm7A16 PRO 38 HD2 0.05 0.15 0.00 -0.04 3.68 3.85 1sm7A16 PRO 38 HD3 0.19 0.04 -0.14 -0.04 3.65 3.70 1sm7A16 GLN 39 H -0.03 0.19 0.04 -0.55 8.47 8.12 1sm7A16 GLN 39 HA -0.02 0.14 0.44 -0.75 4.36 4.17 1sm7A16 GLN 39 HB2 -0.01 0.02 0.00 -0.04 2.15 2.12 1sm7A16 GLN 39 HB3 -0.02 0.04 0.11 -0.04 2.02 2.12 1sm7A16 GLN 39 HG2 -0.06 -0.08 -0.03 -0.04 2.40 2.19 1sm7A16 GLN 39 HG3 -0.04 0.03 0.03 -0.04 2.39 2.37 1sm7A16 GLN 39 HE21 -0.03 0.01 0.00 -0.04 6.97 6.90 1sm7A16 GLN 39 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.63 1sm7A16 GLN 40 H 0.02 -0.11 -0.70 -0.55 8.47 7.13 1sm7A16 GLN 40 HA 0.01 0.19 0.73 -0.75 4.36 4.53 1sm7A16 GLN 40 HB2 0.01 -0.07 -0.07 -0.04 2.15 1.98 1sm7A16 GLN 40 HB3 0.02 0.06 -0.13 -0.04 2.02 1.93 1sm7A16 GLN 40 HG2 -0.00 0.02 0.01 -0.04 2.40 2.39 1sm7A16 GLN 40 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.34 1sm7A16 GLN 40 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1sm7A16 GLN 40 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1sm7A16 GLY 41 H 0.05 0.05 -0.62 -0.55 8.43 7.36 1sm7A16 GLY 41 HA2 0.05 0.06 0.45 -0.51 4.01 4.07 1sm7A16 GLY 41 HA3 0.09 -0.06 0.34 -0.51 4.01 3.88 1sm7A16 PRO 42 HA 0.05 0.11 0.54 -0.51 4.44 4.62 1sm7A16 PRO 42 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 1sm7A16 PRO 42 HB3 0.00 0.08 0.12 -0.04 2.02 2.17 1sm7A16 PRO 42 HG2 0.01 -0.06 0.05 -0.04 2.03 1.98 1sm7A16 PRO 42 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 1sm7A16 PRO 42 HD2 0.02 0.06 -0.14 -0.04 3.68 3.57 1sm7A16 PRO 42 HD3 0.02 0.03 -0.40 -0.04 3.65 3.26 1sm7A16 SER 43 H 0.01 0.22 -0.05 -0.55 8.46 8.10 1sm7A16 SER 43 HA -0.01 0.17 0.57 -0.75 4.49 4.47 1sm7A16 SER 43 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 1sm7A16 SER 43 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 1sm7A16 LEU 44 H 0.04 0.76 -0.22 -0.55 8.37 8.41 1sm7A16 LEU 44 HA 0.07 -0.03 0.39 -0.75 4.35 4.02 1sm7A16 LEU 44 HB2 0.11 0.05 0.21 -0.04 1.64 1.98 1sm7A16 LEU 44 HB3 0.17 0.01 0.05 -0.04 1.64 1.83 1sm7A16 LEU 44 HG 0.16 0.28 0.08 -0.04 1.64 2.11 1sm7A16 LEU 44 HD13 0.29 -0.01 0.10 -0.04 0.93 1.28 1sm7A16 LEU 44 HD23 0.28 0.00 0.15 -0.04 0.89 1.28 1sm7A16 ARG 45 H -0.18 0.22 -0.06 -0.55 8.46 7.88 1sm7A16 ARG 45 HA -0.34 0.03 0.43 -0.75 4.34 3.70 1sm7A16 ARG 45 HB2 -0.19 0.00 -0.01 -0.04 1.90 1.66 1sm7A16 ARG 45 HB3 -0.25 0.08 0.05 -0.04 1.80 1.64 1sm7A16 ARG 45 HG2 -0.49 -0.03 0.07 -0.04 1.67 1.18 1sm7A16 ARG 45 HG3 -0.46 0.07 0.02 -0.04 1.67 1.26 1sm7A16 ARG 45 HD2 -0.73 0.02 0.03 -0.04 3.22 2.50 1sm7A16 ARG 45 HD3 -1.68 -0.07 -0.06 -0.04 3.22 1.37 1sm7A16 GLU 46 H -0.06 0.16 -0.76 -0.55 8.60 7.40 1sm7A16 GLU 46 HA -0.04 0.17 0.67 -0.75 4.29 4.34 1sm7A16 GLU 46 HB2 -0.02 0.09 0.09 -0.04 2.09 2.20 1sm7A16 GLU 46 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 1sm7A16 GLU 46 HG2 -0.05 0.07 -0.14 -0.04 2.34 2.18 1sm7A16 GLU 46 HG3 -0.05 -0.13 -0.11 -0.04 2.34 2.01 1sm7A16 GLN 47 H -0.00 0.42 0.16 -0.55 8.47 8.50 1sm7A16 GLN 47 HA 0.02 0.15 0.59 -0.75 4.36 4.37 1sm7A16 GLN 47 HB2 0.03 0.06 -0.02 -0.04 2.15 2.18 1sm7A16 GLN 47 HB3 0.05 -0.05 -0.03 -0.04 2.02 1.94 1sm7A16 GLN 47 HG2 0.02 0.01 0.03 -0.04 2.40 2.41 1sm7A16 GLN 47 HG3 0.02 -0.01 -0.08 -0.04 2.39 2.27 1sm7A16 GLN 47 HE21 0.03 0.61 -0.04 -0.04 6.97 7.52 1sm7A16 GLN 47 HE22 0.02 -0.10 -0.13 -0.04 7.69 7.44 1sm7A16 CYS 48 H 0.05 0.50 0.23 -0.55 8.50 8.73 1sm7A16 CYS 48 HA 0.10 -0.05 0.48 -0.75 4.58 4.36 1sm7A16 CYS 48 HB2 0.20 -0.23 -0.52 -0.04 2.97 2.38 1sm7A16 CYS 48 HB3 0.05 0.28 -0.09 -0.04 2.97 3.18 1sm7A16 CYS 49 H -0.00 0.30 -0.33 -0.55 8.50 7.92 1sm7A16 CYS 49 HA 0.09 0.02 0.34 -0.75 4.58 4.28 1sm7A16 CYS 49 HB2 -0.00 0.18 0.03 -0.04 2.97 3.13 1sm7A16 CYS 49 HB3 0.06 0.01 0.07 -0.04 2.97 3.07 1sm7A16 ASN 50 H 0.05 0.08 -1.05 -0.55 8.53 7.06 1sm7A16 ASN 50 HA 0.07 0.14 0.77 -0.75 4.76 4.98 1sm7A16 ASN 50 HB2 0.02 0.28 0.18 -0.04 2.88 3.33 1sm7A16 ASN 50 HB3 0.03 0.00 0.06 -0.04 2.79 2.84 1sm7A16 ASN 50 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.97 1sm7A16 ASN 50 HD22 -0.04 -0.05 0.02 -0.04 7.74 7.64 1sm7A16 GLU 51 H 0.07 0.37 0.14 -0.55 8.60 8.64 1sm7A16 GLU 51 HA 0.06 0.12 0.56 -0.75 4.29 4.27 1sm7A16 GLU 51 HB2 0.05 0.02 0.13 -0.04 2.09 2.24 1sm7A16 GLU 51 HB3 0.06 0.16 0.09 -0.04 1.99 2.26 1sm7A16 GLU 51 HG2 0.10 0.06 0.01 -0.04 2.34 2.48 1sm7A16 GLU 51 HG3 0.08 0.06 -0.13 -0.04 2.34 2.32 1sm7A16 LEU 52 H 0.11 0.38 -0.16 -0.55 8.37 8.16 1sm7A16 LEU 52 HA 0.11 0.18 0.85 -0.75 4.35 4.73 1sm7A16 LEU 52 HB2 0.10 -0.04 0.07 -0.04 1.64 1.73 1sm7A16 LEU 52 HB3 0.11 0.08 0.00 -0.04 1.64 1.79 1sm7A16 LEU 52 HG 0.07 -0.08 -0.11 -0.04 1.64 1.47 1sm7A16 LEU 52 HD13 0.14 0.01 -0.13 -0.04 0.93 0.90 1sm7A16 LEU 52 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.68 1sm7A16 TYR 53 H 0.19 0.13 -0.44 -0.55 8.29 7.62 1sm7A16 TYR 53 HA 0.03 0.14 0.42 -0.75 4.56 4.40 1sm7A16 TYR 53 HB2 0.02 0.23 0.05 -0.04 3.06 3.32 1sm7A16 TYR 53 HB3 0.02 0.02 0.06 -0.04 2.98 3.03 1sm7A16 TYR 53 HD2 0.01 0.04 0.06 -0.04 7.15 7.22 1sm7A16 TYR 53 HE2 0.00 0.05 -0.04 -0.04 6.85 6.83 1sm7A16 GLN 54 H 0.12 0.08 -0.68 -0.55 8.47 7.44 1sm7A16 GLN 54 HA 0.09 0.16 0.72 -0.75 4.36 4.58 1sm7A16 GLN 54 HB2 0.05 -0.01 0.01 -0.04 2.15 2.16 1sm7A16 GLN 54 HB3 0.06 0.10 0.08 -0.04 2.02 2.23 1sm7A16 GLN 54 HG2 0.08 -0.13 -0.25 -0.04 2.40 2.06 1sm7A16 GLN 54 HG3 0.08 -0.08 -0.05 -0.04 2.39 2.30 1sm7A16 GLN 54 HE21 0.05 0.08 0.08 -0.04 6.97 7.14 1sm7A16 GLN 54 HE22 0.02 -0.05 0.06 -0.04 7.69 7.68 1sm7A16 GLU 55 H 0.09 0.19 -0.17 -0.55 8.60 8.15 1sm7A16 GLU 55 HA 0.06 0.12 0.45 -0.75 4.29 4.17 1sm7A16 GLU 55 HB2 0.11 0.16 0.07 -0.04 2.09 2.39 1sm7A16 GLU 55 HB3 0.10 -0.09 0.14 -0.04 1.99 2.10 1sm7A16 GLU 55 HG2 0.07 -0.02 -0.06 -0.04 2.34 2.29 1sm7A16 GLU 55 HG3 0.09 0.06 0.02 -0.04 2.34 2.48 1sm7A16 ASP 56 H 0.08 0.12 -1.07 -0.55 8.40 6.99 1sm7A16 ASP 56 HA 0.09 0.14 0.18 -0.75 4.63 4.28 1sm7A16 ASP 56 HB2 0.05 0.10 -0.27 -0.04 2.71 2.54 1sm7A16 ASP 56 HB3 0.03 -0.01 0.29 -0.04 2.70 2.97 1sm7A16 GLN 57 H 0.00 0.15 0.15 -0.55 8.47 8.23 1sm7A16 GLN 57 HA -0.16 0.27 0.47 -0.75 4.36 4.18 1sm7A16 GLN 57 HB2 -0.02 -0.02 0.15 -0.04 2.15 2.21 1sm7A16 GLN 57 HB3 -0.05 -0.07 0.07 -0.04 2.02 1.92 1sm7A16 GLN 57 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1sm7A16 GLN 57 HG3 -0.12 0.10 -0.04 -0.04 2.39 2.29 1sm7A16 GLN 57 HE21 0.12 -0.01 0.04 -0.04 6.97 7.07 1sm7A16 GLN 57 HE22 0.27 0.09 -0.04 -0.04 7.69 7.98 1sm7A16 VAL 58 H -0.01 0.07 -0.02 -0.55 8.24 7.73 1sm7A16 VAL 58 HA -0.02 0.13 0.59 -0.75 4.13 4.08 1sm7A16 VAL 58 HB 0.01 0.07 0.03 -0.04 2.12 2.20 1sm7A16 VAL 58 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.01 1sm7A16 VAL 58 HG23 0.01 -0.02 0.09 -0.04 0.95 0.98 1sm7A16 CYS 59 H -0.01 0.23 -0.76 -0.55 8.50 7.42 1sm7A16 CYS 59 HA -0.03 0.01 0.59 -0.75 4.58 4.39 1sm7A16 CYS 59 HB2 0.06 0.29 -0.07 -0.04 2.97 3.21 1sm7A16 CYS 59 HB3 0.16 -0.03 0.12 -0.04 2.97 3.18 1sm7A16 VAL 60 H -0.06 0.38 -0.38 -0.55 8.24 7.63 1sm7A16 VAL 60 HA -0.04 0.21 0.83 -0.75 4.13 4.37 1sm7A16 VAL 60 HB -0.13 0.13 0.24 -0.04 2.12 2.33 1sm7A16 VAL 60 HG13 -0.12 -0.04 -0.30 -0.04 0.97 0.47 1sm7A16 VAL 60 HG23 -0.28 0.11 -0.09 -0.04 0.95 0.65 1sm7A16 CYS 61 H -0.07 0.43 0.10 -0.55 8.50 8.41 1sm7A16 CYS 61 HA -0.06 -0.31 0.30 -0.75 4.58 3.76 1sm7A16 CYS 61 HB2 0.01 0.11 0.30 -0.04 2.97 3.35 1sm7A16 CYS 61 HB3 -0.04 0.03 -0.28 -0.04 2.97 2.64 1sm7A16 PRO 62 HA 0.02 0.06 0.34 -0.51 4.44 4.34 1sm7A16 PRO 62 HB2 -0.05 0.02 0.13 -0.04 2.28 2.34 1sm7A16 PRO 62 HB3 0.05 0.06 0.13 -0.04 2.02 2.22 1sm7A16 PRO 62 HG2 -0.04 0.03 -0.01 -0.04 2.03 1.96 1sm7A16 PRO 62 HG3 0.01 0.12 0.00 -0.04 2.03 2.12 1sm7A16 PRO 62 HD2 -0.05 0.19 0.22 -0.04 3.68 4.00 1sm7A16 PRO 62 HD3 -0.01 0.15 0.07 -0.04 3.65 3.82 1sm7A16 THR 63 H -0.15 0.20 -0.49 -0.55 8.28 7.29 1sm7A16 THR 63 HA -0.66 0.07 0.31 -0.75 4.39 3.36 1sm7A16 THR 63 HB -0.21 0.18 -0.59 -0.04 4.32 3.66 1sm7A16 THR 63 HG23 -0.53 -0.01 -0.09 -0.04 1.22 0.56 1sm7A16 LEU 64 H -0.13 0.09 -0.64 -0.55 8.37 7.14 1sm7A16 LEU 64 HA 0.02 0.08 0.38 -0.75 4.35 4.08 1sm7A16 LEU 64 HB2 -0.00 0.31 0.09 -0.04 1.64 2.00 1sm7A16 LEU 64 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.53 1sm7A16 LEU 64 HG 0.11 -0.04 -0.02 -0.04 1.64 1.66 1sm7A16 LEU 64 HD13 0.05 0.02 0.06 -0.04 0.93 1.01 1sm7A16 LEU 64 HD23 0.12 -0.03 -0.06 -0.04 0.89 0.89 1sm7A16 LYS 65 H -0.08 0.02 -0.26 -0.55 8.42 7.54 1sm7A16 LYS 65 HA -0.22 0.02 0.37 -0.75 4.32 3.73 1sm7A16 LYS 65 HB2 -0.09 -0.08 0.14 -0.04 1.87 1.80 1sm7A16 LYS 65 HB3 -0.11 0.24 0.12 -0.04 1.79 2.00 1sm7A16 LYS 65 HG2 -0.07 0.03 -0.13 -0.04 1.46 1.25 1sm7A16 LYS 65 HG3 -0.19 -0.03 0.05 -0.04 1.46 1.25 1sm7A16 LYS 65 HD2 -0.21 -0.00 0.01 -0.04 1.69 1.44 1sm7A16 LYS 65 HD3 -0.15 -0.04 0.04 -0.04 1.68 1.49 1sm7A16 LYS 65 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1sm7A16 LYS 65 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1sm7A16 GLN 66 H -0.20 0.33 -0.43 -0.55 8.47 7.63 1sm7A16 GLN 66 HA -0.01 0.07 0.52 -0.75 4.36 4.19 1sm7A16 GLN 66 HB2 -0.19 0.01 0.07 -0.04 2.15 2.00 1sm7A16 GLN 66 HB3 0.10 0.05 0.06 -0.04 2.02 2.19 1sm7A16 GLN 66 HG2 0.11 0.05 -0.02 -0.04 2.40 2.51 1sm7A16 GLN 66 HG3 0.10 0.01 -0.09 -0.04 2.39 2.37 1sm7A16 GLN 66 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1sm7A16 GLN 66 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.59 1sm7A16 ALA 67 H 0.21 0.29 -0.01 -0.55 8.40 8.34 1sm7A16 ALA 67 HA 0.20 0.09 0.42 -0.75 4.34 4.29 1sm7A16 ALA 67 HB3 0.29 0.01 0.11 -0.04 1.41 1.77 1sm7A16 ALA 68 H -0.00 0.53 -0.42 -0.55 8.40 7.96 1sm7A16 ALA 68 HA -0.04 0.03 0.29 -0.75 4.34 3.87 1sm7A16 ALA 68 HB3 -0.19 -0.00 -0.03 -0.04 1.41 1.14 1sm7A16 LYS 69 H -0.03 0.45 -0.09 -0.55 8.42 8.21 1sm7A16 LYS 69 HA 0.07 -0.04 0.54 -0.75 4.32 4.14 1sm7A16 LYS 69 HB2 0.01 0.11 0.30 -0.04 1.87 2.25 1sm7A16 LYS 69 HB3 0.03 0.02 0.03 -0.04 1.79 1.83 1sm7A16 LYS 69 HG2 0.03 -0.04 0.05 -0.04 1.46 1.46 1sm7A16 LYS 69 HG3 0.06 -0.02 0.16 -0.04 1.46 1.62 1sm7A16 LYS 69 HD2 0.15 -0.06 0.04 -0.04 1.69 1.78 1sm7A16 LYS 69 HD3 0.04 0.16 0.05 -0.04 1.68 1.89 1sm7A16 LYS 69 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 1sm7A16 LYS 69 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1sm7A16 SER 70 H 0.04 0.44 -0.37 -0.55 8.46 8.03 1sm7A16 SER 70 HA 0.04 0.11 0.69 -0.75 4.49 4.57 1sm7A16 SER 70 HB2 0.07 0.06 0.11 -0.04 3.95 4.14 1sm7A16 SER 70 HB3 0.06 0.00 0.21 -0.04 3.93 4.16 1sm7A16 VAL 71 H 0.02 0.33 -0.50 -0.55 8.24 7.54 1sm7A16 VAL 71 HA 0.01 0.18 0.80 -0.75 4.13 4.37 1sm7A16 VAL 71 HB -0.01 0.05 0.13 -0.04 2.12 2.24 1sm7A16 VAL 71 HG13 -0.08 -0.06 -0.09 -0.04 0.97 0.70 1sm7A16 VAL 71 HG23 -0.02 -0.05 -0.04 -0.04 0.95 0.79 1sm7A16 ARG 72 H 0.03 0.17 -0.04 -0.55 8.46 8.06 1sm7A16 ARG 72 HA 0.02 -0.01 0.69 -0.75 4.34 4.29 1sm7A16 ARG 72 HB2 0.04 0.08 0.05 -0.04 1.90 2.02 1sm7A16 ARG 72 HB3 0.08 -0.20 -0.14 -0.04 1.80 1.50 1sm7A16 ARG 72 HG2 0.07 0.15 0.17 -0.04 1.67 2.02 1sm7A16 ARG 72 HG3 0.05 0.19 0.23 -0.04 1.67 2.09 1sm7A16 ARG 72 HD2 0.11 0.20 0.16 -0.04 3.22 3.64 1sm7A16 ARG 72 HD3 0.19 -0.10 0.07 -0.04 3.22 3.34 1sm7A16 VAL 73 H -0.01 0.19 0.22 -0.55 8.24 8.09 1sm7A16 VAL 73 HA -0.03 0.09 0.67 -0.75 4.13 4.12 1sm7A16 VAL 73 HB -0.04 0.01 -0.05 -0.04 2.12 2.00 1sm7A16 VAL 73 HG13 -0.02 0.03 0.07 -0.04 0.97 1.01 1sm7A16 VAL 73 HG23 -0.01 0.06 -0.43 -0.04 0.95 0.53 1sm7A16 GLN 74 H -0.06 0.14 0.15 -0.55 8.47 8.15 1sm7A16 GLN 74 HA -0.13 0.08 0.66 -0.75 4.36 4.21 1sm7A16 GLN 74 HB2 -0.09 0.01 0.14 -0.04 2.15 2.17 1sm7A16 GLN 74 HB3 -0.08 0.06 0.01 -0.04 2.02 1.96 1sm7A16 GLN 74 HG2 -0.20 0.03 0.08 -0.04 2.40 2.27 1sm7A16 GLN 74 HG3 -0.30 -0.05 0.04 -0.04 2.39 2.05 1sm7A16 GLN 74 HE21 -0.57 -0.02 0.01 -0.04 6.97 6.35 1sm7A16 GLN 74 HE22 -0.10 0.02 0.01 -0.04 7.69 7.57 1sm7A16 GLY 75 H -0.09 0.17 0.01 -0.55 8.43 7.98 1sm7A16 GLY 75 HA2 -0.04 0.03 0.30 -0.51 4.01 3.79 1sm7A16 GLY 75 HA3 -0.05 0.14 0.69 -0.51 4.01 4.28 1sm7A16 GLN 76 H -0.04 0.25 -0.02 -0.55 8.47 8.11 1sm7A16 GLN 76 HA -0.01 0.16 0.90 -0.75 4.36 4.66 1sm7A16 GLN 76 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.07 1sm7A16 GLN 76 HB3 -0.03 0.00 0.10 -0.04 2.02 2.05 1sm7A16 GLN 76 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.33 1sm7A16 GLN 76 HG3 -0.01 0.10 0.04 -0.04 2.39 2.48 1sm7A16 GLN 76 HE21 -0.02 0.06 -0.14 -0.04 6.97 6.83 1sm7A16 GLN 76 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 1sm7A16 HIS 77 H 0.05 0.32 -0.01 -0.55 8.41 8.22 1sm7A16 HIS 77 HA -0.03 0.02 0.44 -0.75 4.63 4.30 1sm7A16 HIS 77 HB2 -0.06 0.07 -0.31 -0.04 3.26 2.92 1sm7A16 HIS 77 HB3 -0.06 0.06 -0.07 -0.04 3.20 3.08 1sm7A16 HIS 77 HD2 -0.04 -0.04 -0.14 -0.04 6.97 6.71 1sm7A16 HIS 77 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 1sm7A16 GLY 78 H 0.14 0.10 0.08 -0.55 8.43 8.21 1sm7A16 GLY 78 HA2 0.01 0.02 0.45 -0.51 4.01 3.99 1sm7A16 GLY 78 HA3 -0.01 0.00 0.33 -0.51 4.01 3.82 1sm7A16 PRO 79 HA -0.00 0.14 0.59 -0.51 4.44 4.66 1sm7A16 PRO 79 HB2 -0.12 -0.11 0.09 -0.04 2.28 2.11 1sm7A16 PRO 79 HB3 -0.08 0.08 0.08 -0.04 2.02 2.05 1sm7A16 PRO 79 HG2 -0.81 0.02 -0.08 -0.04 2.03 1.11 1sm7A16 PRO 79 HG3 -0.24 0.08 0.01 -0.04 2.03 1.84 1sm7A16 PRO 79 HD2 -0.79 0.00 -0.12 -0.04 3.68 2.73 1sm7A16 PRO 79 HD3 -0.19 0.11 0.10 -0.04 3.65 3.63 1sm7A16 PHE 80 H 0.12 0.06 0.17 -0.55 8.34 8.14 1sm7A16 PHE 80 HA -0.04 0.31 0.78 -0.75 4.62 4.91 1sm7A16 PHE 80 HB2 -0.06 0.03 0.12 -0.04 3.15 3.20 1sm7A16 PHE 80 HB3 -0.06 -0.14 -0.04 -0.04 3.06 2.78 1sm7A16 PHE 80 HD2 -0.04 0.02 -0.14 -0.04 7.28 7.07 1sm7A16 PHE 80 HE2 -0.03 0.04 -0.02 -0.04 7.38 7.33 1sm7A16 PHE 80 HZ -0.02 0.02 -0.00 -0.04 7.32 7.27 1sm7A16 GLN 81 H -0.23 0.28 0.06 -0.55 8.47 8.03 1sm7A16 GLN 81 HA 0.06 0.08 0.54 -0.75 4.36 4.28 1sm7A16 GLN 81 HB2 -0.00 -0.12 0.14 -0.04 2.15 2.13 1sm7A16 GLN 81 HB3 -0.05 0.31 0.05 -0.04 2.02 2.29 1sm7A16 GLN 81 HG2 -0.18 0.02 -0.23 -0.04 2.40 1.97 1sm7A16 GLN 81 HG3 -0.13 -0.08 -0.02 -0.04 2.39 2.12 1sm7A16 GLN 81 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.87 1sm7A16 GLN 81 HE22 0.02 0.09 -0.01 -0.04 7.69 7.75 1sm7A16 SER 82 H 0.09 0.37 -0.03 -0.55 8.46 8.35 1sm7A16 SER 82 HA 0.15 0.09 0.33 -0.75 4.49 4.29 1sm7A16 SER 82 HB2 0.07 0.02 -0.44 -0.04 3.95 3.57 1sm7A16 SER 82 HB3 -0.14 0.00 -0.11 -0.04 3.93 3.63 1sm7A16 THR 83 H 0.08 0.16 0.04 -0.55 8.28 8.01 1sm7A16 THR 83 HA -0.05 0.19 0.57 -0.75 4.39 4.36 1sm7A16 THR 83 HB -0.01 -0.02 0.15 -0.04 4.32 4.41 1sm7A16 THR 83 HG23 0.01 -0.02 0.02 -0.04 1.22 1.18 1sm7A16 ARG 84 H 0.05 0.30 0.13 -0.55 8.46 8.38 1sm7A16 ARG 84 HA 0.04 0.19 0.61 -0.75 4.34 4.43 1sm7A16 ARG 84 HB2 -0.12 -0.03 0.06 -0.04 1.90 1.77 1sm7A16 ARG 84 HB3 0.05 0.05 -0.03 -0.04 1.80 1.83 1sm7A16 ARG 84 HG2 -0.11 0.03 -0.04 -0.04 1.67 1.51 1sm7A16 ARG 84 HG3 0.06 0.03 -0.05 -0.04 1.67 1.67 1sm7A16 ARG 84 HD2 -0.03 -0.07 -0.05 -0.04 3.22 3.03 1sm7A16 ARG 84 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 1sm7A16 ILE 85 H 0.11 0.01 -0.04 -0.55 8.25 7.78 1sm7A16 ILE 85 HA 0.02 0.15 0.32 -0.75 4.18 3.92 1sm7A16 ILE 85 HB 0.21 -0.08 -0.07 -0.04 1.89 1.91 1sm7A16 ILE 85 HG12 0.09 -0.15 0.02 -0.04 1.49 1.41 1sm7A16 ILE 85 HG13 0.06 0.07 -0.17 -0.04 1.21 1.13 1sm7A16 ILE 85 HG23 -0.01 0.06 -0.21 -0.04 0.93 0.73 1sm7A16 ILE 85 HD13 -0.03 0.04 -0.08 -0.04 0.88 0.77 1sm7A16 TYR 86 H 0.41 0.22 -0.35 -0.55 8.29 8.02 1sm7A16 TYR 86 HA 0.10 0.05 0.35 -0.75 4.56 4.30 1sm7A16 TYR 86 HB2 0.04 0.20 0.12 -0.04 3.06 3.38 1sm7A16 TYR 86 HB3 0.13 -0.04 -0.07 -0.04 2.98 2.96 1sm7A16 TYR 86 HD2 -0.21 -0.11 -0.02 -0.04 7.15 6.78 1sm7A16 TYR 86 HE2 -0.30 0.02 -0.02 -0.04 6.85 6.50 1sm7A16 GLN 87 H 0.20 0.26 -0.39 -0.55 8.47 7.99 1sm7A16 GLN 87 HA 0.15 -0.07 0.34 -0.75 4.36 4.03 1sm7A16 GLN 87 HB2 0.09 0.19 0.31 -0.04 2.15 2.70 1sm7A16 GLN 87 HB3 0.09 0.01 -0.02 -0.04 2.02 2.05 1sm7A16 GLN 87 HG2 0.07 -0.02 0.08 -0.04 2.40 2.49 1sm7A16 GLN 87 HG3 0.10 -0.21 0.11 -0.04 2.39 2.34 1sm7A16 GLN 87 HE21 0.04 0.54 0.07 -0.04 6.97 7.59 1sm7A16 GLN 87 HE22 0.02 -0.09 0.04 -0.04 7.69 7.62 1sm7A16 ILE 88 H 0.11 0.30 -0.68 -0.55 8.25 7.44 1sm7A16 ILE 88 HA 0.18 0.11 0.76 -0.75 4.18 4.48 1sm7A16 ILE 88 HB -0.02 0.16 0.21 -0.04 1.89 2.20 1sm7A16 ILE 88 HG12 0.10 -0.02 -0.00 -0.04 1.49 1.52 1sm7A16 ILE 88 HG13 0.08 0.02 -0.09 -0.04 1.21 1.18 1sm7A16 ILE 88 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.75 1sm7A16 ILE 88 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.68 1sm7A16 ALA 89 H 0.09 0.68 0.17 -0.55 8.40 8.79 1sm7A16 ALA 89 HA 0.26 0.02 0.40 -0.75 4.34 4.26 1sm7A16 ALA 89 HB3 0.05 -0.00 0.08 -0.04 1.41 1.50 1sm7A16 LYS 90 H 0.16 0.28 -0.80 -0.55 8.42 7.51 1sm7A16 LYS 90 HA 0.01 0.03 0.52 -0.75 4.32 4.12 1sm7A16 LYS 90 HB2 0.21 -0.07 -0.05 -0.04 1.87 1.92 1sm7A16 LYS 90 HB3 0.14 0.12 0.04 -0.04 1.79 2.05 1sm7A16 LYS 90 HG2 -0.01 -0.05 -0.06 -0.04 1.46 1.30 1sm7A16 LYS 90 HG3 0.08 -0.20 -0.05 -0.04 1.46 1.24 1sm7A16 LYS 90 HD2 0.08 0.13 -0.22 -0.04 1.69 1.63 1sm7A16 LYS 90 HD3 0.03 -0.04 -0.32 -0.04 1.68 1.31 1sm7A16 LYS 90 HE2 0.04 0.01 -0.07 -0.04 2.99 2.93 1sm7A16 LYS 90 HE3 0.06 -0.18 -0.09 -0.04 2.99 2.75 1sm7A16 ASN 91 H 0.12 0.43 -0.19 -0.55 8.53 8.35 1sm7A16 ASN 91 HA 0.03 0.08 0.61 -0.75 4.76 4.73 1sm7A16 ASN 91 HB2 0.05 -0.04 0.15 -0.04 2.88 3.00 1sm7A16 ASN 91 HB3 0.06 -0.00 0.05 -0.04 2.79 2.86 1sm7A16 ASN 91 HD21 0.10 -0.06 0.13 -0.04 7.03 7.15 1sm7A16 ASN 91 HD22 0.15 -0.03 0.26 -0.04 7.74 8.08 1sm7A16 LEU 92 H 0.11 0.20 -0.68 -0.55 8.37 7.46 1sm7A16 LEU 92 HA 0.05 0.09 0.51 -0.75 4.35 4.24 1sm7A16 LEU 92 HB2 0.18 0.15 0.16 -0.04 1.64 2.10 1sm7A16 LEU 92 HB3 0.13 0.00 0.02 -0.04 1.64 1.76 1sm7A16 LEU 92 HG 0.51 0.04 -0.07 -0.04 1.64 2.08 1sm7A16 LEU 92 HD13 0.60 -0.02 -0.01 -0.04 0.93 1.46 1sm7A16 LEU 92 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1sm7A16 PRO 93 HA -0.00 0.13 0.14 -0.51 4.44 4.20 1sm7A16 PRO 93 HB2 -0.06 -0.00 0.01 -0.04 2.28 2.19 1sm7A16 PRO 93 HB3 -0.04 0.04 0.03 -0.04 2.02 2.02 1sm7A16 PRO 93 HG2 -0.11 0.06 -0.00 -0.04 2.03 1.94 1sm7A16 PRO 93 HG3 -0.04 0.02 0.07 -0.04 2.03 2.04 1sm7A16 PRO 93 HD2 0.00 0.17 -0.22 -0.04 3.68 3.59 1sm7A16 PRO 93 HD3 0.05 0.22 0.18 -0.04 3.65 4.06 1sm7A16 ASN 94 H -0.00 0.10 -1.04 -0.55 8.53 7.04 1sm7A16 ASN 94 HA -0.02 0.12 0.68 -0.75 4.76 4.79 1sm7A16 ASN 94 HB2 0.00 0.04 0.01 -0.04 2.88 2.90 1sm7A16 ASN 94 HB3 -0.01 0.00 -0.01 -0.04 2.79 2.73 1sm7A16 ASN 94 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.89 1sm7A16 ASN 94 HD22 -0.03 -0.06 -0.07 -0.04 7.74 7.55 1sm7A16 VAL 95 H -0.00 0.35 -0.12 -0.55 8.24 7.91 1sm7A16 VAL 95 HA -0.01 0.14 0.73 -0.75 4.13 4.23 1sm7A16 VAL 95 HB -0.04 0.07 0.13 -0.04 2.12 2.24 1sm7A16 VAL 95 HG13 -0.03 -0.02 0.09 -0.04 0.97 0.97 1sm7A16 VAL 95 HG23 -0.01 0.03 0.03 -0.04 0.95 0.97 1sm7A16 CYS 96 H 0.00 0.20 -0.15 -0.55 8.50 8.01 1sm7A16 CYS 96 HA 0.03 0.20 0.72 -0.75 4.58 4.78 1sm7A16 CYS 96 HB2 0.01 0.13 0.02 -0.04 2.97 3.08 1sm7A16 CYS 96 HB3 0.08 -0.02 0.12 -0.04 2.97 3.10 1sm7A16 ASN 97 H 0.03 0.16 -0.51 -0.55 8.53 7.67 1sm7A16 ASN 97 HA 0.01 0.18 0.36 -0.75 4.76 4.56 1sm7A16 ASN 97 HB2 0.04 0.00 0.02 -0.04 2.88 2.90 1sm7A16 ASN 97 HB3 0.04 -0.06 -0.01 -0.04 2.79 2.71 1sm7A16 ASN 97 HD21 0.01 -0.04 -0.12 -0.04 7.03 6.83 1sm7A16 ASN 97 HD22 -0.00 0.03 0.09 -0.04 7.74 7.82 1sm7A16 MET 98 H -0.03 0.10 0.17 -0.55 8.47 8.15 1sm7A16 MET 98 HA -0.09 0.20 0.87 -0.75 4.52 4.75 1sm7A16 MET 98 HB2 -1.01 -0.06 0.11 -0.04 2.15 1.15 1sm7A16 MET 98 HB3 -0.09 0.25 -0.00 -0.04 2.03 2.14 1sm7A16 MET 98 HG2 -0.12 -0.10 -0.05 -0.04 2.63 2.32 1sm7A16 MET 98 HG3 -0.19 -0.03 -0.05 -0.04 2.56 2.24 1sm7A16 MET 98 HE3 0.01 -0.03 -0.10 -0.04 2.10 1.94 1sm7A16 LYS 99 H -0.04 0.18 -0.16 -0.55 8.42 7.84 1sm7A16 LYS 99 HA -0.07 0.11 0.64 -0.75 4.32 4.24 1sm7A16 LYS 99 HB2 -0.09 0.19 -0.01 -0.04 1.87 1.92 1sm7A16 LYS 99 HB3 -0.07 0.01 0.02 -0.04 1.79 1.71 1sm7A16 LYS 99 HG2 -0.04 -0.28 -0.07 -0.04 1.46 1.03 1sm7A16 LYS 99 HG3 -0.05 0.11 0.05 -0.04 1.46 1.54 1sm7A16 LYS 99 HD2 -0.04 -0.34 0.04 -0.04 1.69 1.30 1sm7A16 LYS 99 HD3 -0.06 0.14 0.00 -0.04 1.68 1.72 1sm7A16 LYS 99 HE2 -0.03 -0.13 -0.05 -0.04 2.99 2.73 1sm7A16 LYS 99 HE3 -0.05 0.03 -0.00 -0.04 2.99 2.93 1sm7A16 GLN 100 H -0.00 0.22 -0.10 -0.55 8.47 8.04 1sm7A16 GLN 100 HA -0.00 0.23 0.84 -0.75 4.36 4.67 1sm7A16 GLN 100 HB2 0.03 0.01 -0.01 -0.04 2.15 2.13 1sm7A16 GLN 100 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 1sm7A16 GLN 100 HG2 0.01 0.03 0.05 -0.04 2.40 2.45 1sm7A16 GLN 100 HG3 0.02 0.02 0.01 -0.04 2.39 2.39 1sm7A16 GLN 100 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1sm7A16 GLN 100 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 1sm7A16 ILE 101 H -0.02 0.03 -0.59 -0.55 8.25 7.12 1sm7A16 ILE 101 HA -0.00 0.24 0.83 -0.75 4.18 4.49 1sm7A16 ILE 101 HB -0.00 0.08 -0.07 -0.04 1.89 1.85 1sm7A16 ILE 101 HG12 -0.01 -0.03 -0.27 -0.04 1.49 1.13 1sm7A16 ILE 101 HG13 -0.00 0.07 -0.23 -0.04 1.21 1.00 1sm7A16 ILE 101 HG23 -0.02 -0.07 -0.11 -0.04 0.93 0.69 1sm7A16 ILE 101 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 1sm7A16 GLY 102 H -0.02 -0.04 -0.02 -0.55 8.43 7.80 1sm7A16 GLY 102 HA2 -0.02 -0.05 0.31 -0.51 4.01 3.74 1sm7A16 GLY 102 HA3 -0.01 0.29 0.87 -0.51 4.01 4.65 1sm7A16 THR 103 H -0.02 -0.01 0.04 -0.55 8.28 7.75 1sm7A16 THR 103 HA -0.00 0.23 0.70 -0.75 4.39 4.57 1sm7A16 THR 103 HB -0.01 -0.16 -0.26 -0.04 4.32 3.85 1sm7A16 THR 103 HG23 -0.01 0.05 0.13 -0.04 1.22 1.34 1sm7A16 CYS 104 H 0.02 0.02 -0.08 -0.55 8.50 7.91 1sm7A16 CYS 104 HA 0.11 0.28 0.67 -0.75 4.58 4.88 1sm7A16 CYS 104 HB2 0.32 0.05 0.14 -0.04 2.97 3.44 1sm7A16 CYS 104 HB3 0.10 0.07 -0.08 -0.04 2.97 3.02 1sm7A16 PRO 105 HA -0.15 0.09 0.63 -0.51 4.44 4.50 1sm7A16 PRO 105 HB2 -0.03 0.10 0.19 -0.04 2.28 2.50 1sm7A16 PRO 105 HB3 -0.05 0.01 0.08 -0.04 2.02 2.03 1sm7A16 PRO 105 HG2 0.01 0.09 -0.03 -0.04 2.03 2.06 1sm7A16 PRO 105 HG3 -0.01 0.05 -0.07 -0.04 2.03 1.96 1sm7A16 PRO 105 HD2 0.04 0.20 -0.18 -0.04 3.68 3.70 1sm7A16 PRO 105 HD3 0.01 -0.00 -0.72 -0.04 3.65 2.90 1sm7A16 PHE 106 H -0.10 0.54 -0.55 -0.55 8.34 7.67 1sm7A16 PHE 106 HA 0.03 0.16 0.46 -0.75 4.62 4.51 1sm7A16 PHE 106 HB2 0.06 -0.00 0.07 -0.04 3.15 3.24 1sm7A16 PHE 106 HB3 0.04 -0.02 -0.03 -0.04 3.06 3.01 1sm7A16 PHE 106 HD2 0.08 -0.06 -0.07 -0.04 7.28 7.19 1sm7A16 PHE 106 HE2 0.05 -0.06 -0.04 -0.04 7.38 7.29 1sm7A16 PHE 106 HZ -0.09 0.02 -0.10 -0.04 7.32 7.11 1sm7A16 ILE 107 H -0.32 -0.00 -0.56 -0.55 8.25 6.82 1sm7A16 ILE 107 HA -0.16 -0.08 0.39 -0.75 4.18 3.58 1sm7A16 ILE 107 HB -0.09 0.03 -0.05 -0.04 1.89 1.75 1sm7A16 ILE 107 HG12 -0.14 -0.09 -0.01 -0.04 1.49 1.20 1sm7A16 ILE 107 HG13 -0.07 0.07 0.02 -0.04 1.21 1.19 1sm7A16 ILE 107 HG23 -0.29 0.01 0.05 -0.04 0.93 0.66 1sm7A16 ILE 107 HD13 -0.06 0.01 -0.03 -0.04 0.88 0.76 1sm7A16 ALA 108 H 0.05 -0.04 0.17 -0.55 8.40 8.03 1sm7A16 ALA 108 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1sm7A16 ALA 108 HB3 0.04 0.08 0.02 -0.04 1.41 1.52 1sm7A16 ILE 109 H 0.14 0.13 0.10 -0.55 8.25 8.07 1sm7A16 ILE 109 HA 0.07 0.09 0.17 -0.75 4.18 3.76 1sm7A16 ILE 109 HB 0.18 -0.01 -0.01 -0.04 1.89 2.00 1sm7A16 ILE 109 HG12 0.15 -0.00 -0.01 -0.04 1.49 1.59 1sm7A16 ILE 109 HG13 0.22 0.07 0.05 -0.04 1.21 1.51 1sm7A16 ILE 109 HG23 0.09 -0.01 0.08 -0.04 0.93 1.05 1sm7A16 ILE 109 HD13 0.60 -0.04 -0.13 -0.04 0.88 1.28