============================================================================= 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 -0.035 -6.711 6.048 -99.200 -91.000 HIS 14 0.900 1.269 -4.076 11.314 -99.200 -91.000 TRP 21 1.040 4.224 3.644 -2.655 -99.200 -91.000 TRP6 21 1.020 2.844 4.600 -4.331 -99.200 -91.000 PHE 31 1.000 0.868 11.715 10.720 -99.200 -91.000 TRP 36 1.040 9.181 7.499 5.765 -99.200 -91.000 TRP6 36 1.020 9.241 6.204 7.771 -99.200 -91.000 TYR 53 0.840 6.604 -9.896 -5.569 -99.200 -91.000 HIS 77 0.900 -6.289 13.735 3.452 -99.200 -91.000 PHE 80 1.000 -14.740 7.047 3.539 -99.200 -91.000 TYR 86 0.840 -9.312 1.477 -0.798 -99.200 -91.000 PHE 106 1.000 -7.066 -1.356 -4.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sm7A15 GLN 1 HA 0.01 -0.04 0.17 -0.75 4.36 3.75 1sm7A15 GLN 1 HB2 0.01 -0.02 0.09 -0.04 2.15 2.18 1sm7A15 GLN 1 HB3 0.01 -0.05 0.18 -0.04 2.02 2.13 1sm7A15 GLN 1 HG2 0.02 -0.00 0.02 -0.04 2.40 2.40 1sm7A15 GLN 1 HG3 0.02 0.00 0.04 -0.04 2.39 2.40 1sm7A15 GLN 1 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.94 1sm7A15 GLN 1 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 1sm7A15 PRO 2 HA -0.00 0.17 0.55 -0.51 4.44 4.64 1sm7A15 PRO 2 HB2 -0.00 -0.16 0.22 -0.04 2.28 2.30 1sm7A15 PRO 2 HB3 -0.00 0.10 0.16 -0.04 2.02 2.24 1sm7A15 PRO 2 HG2 0.00 -0.05 0.06 -0.04 2.03 2.00 1sm7A15 PRO 2 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 1sm7A15 PRO 2 HD2 0.01 0.01 0.12 -0.04 3.68 3.78 1sm7A15 PRO 2 HD3 0.01 0.33 0.16 -0.04 3.65 4.11 1sm7A15 GLN 3 H -0.01 0.19 0.18 -0.55 8.47 8.28 1sm7A15 GLN 3 HA -0.03 0.10 0.39 -0.75 4.36 4.07 1sm7A15 GLN 3 HB2 -0.02 0.03 0.19 -0.04 2.15 2.31 1sm7A15 GLN 3 HB3 -0.01 0.03 -0.04 -0.04 2.02 1.95 1sm7A15 GLN 3 HG2 -0.02 0.02 0.01 -0.04 2.40 2.37 1sm7A15 GLN 3 HG3 -0.04 -0.04 0.14 -0.04 2.39 2.41 1sm7A15 GLN 3 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.91 1sm7A15 GLN 3 HE22 -0.03 0.05 0.04 -0.04 7.69 7.70 1sm7A15 LYS 4 H 0.00 0.05 -0.48 -0.55 8.42 7.44 1sm7A15 LYS 4 HA 0.01 0.02 0.39 -0.75 4.32 3.98 1sm7A15 LYS 4 HB2 0.01 -0.03 0.02 -0.04 1.87 1.82 1sm7A15 LYS 4 HB3 0.01 0.09 -0.11 -0.04 1.79 1.74 1sm7A15 LYS 4 HG2 0.01 -0.03 0.08 -0.04 1.46 1.49 1sm7A15 LYS 4 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1sm7A15 LYS 4 HD2 0.01 0.03 -0.05 -0.04 1.69 1.65 1sm7A15 LYS 4 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.57 1sm7A15 LYS 4 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1sm7A15 LYS 4 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1sm7A15 CYS 5 H 0.01 0.78 -0.37 -0.55 8.50 8.38 1sm7A15 CYS 5 HA 0.05 0.01 0.43 -0.75 4.58 4.32 1sm7A15 CYS 5 HB2 0.03 -0.00 -0.01 -0.04 2.97 2.94 1sm7A15 CYS 5 HB3 0.01 0.32 -0.03 -0.04 2.97 3.22 1sm7A15 GLN 6 H -0.01 0.30 -0.05 -0.55 8.47 8.17 1sm7A15 GLN 6 HA -0.08 -0.02 0.32 -0.75 4.36 3.83 1sm7A15 GLN 6 HB2 -0.04 0.24 0.20 -0.04 2.15 2.51 1sm7A15 GLN 6 HB3 -0.04 -0.00 -0.10 -0.04 2.02 1.83 1sm7A15 GLN 6 HG2 -0.24 -0.07 -0.01 -0.04 2.40 2.04 1sm7A15 GLN 6 HG3 -0.12 0.01 -0.03 -0.04 2.39 2.21 1sm7A15 GLN 6 HE21 -0.09 0.00 -0.10 -0.04 6.97 6.75 1sm7A15 GLN 6 HE22 -0.10 0.03 -0.16 -0.04 7.69 7.42 1sm7A15 ARG 7 H 0.03 0.27 -0.32 -0.55 8.46 7.89 1sm7A15 ARG 7 HA 0.06 0.04 0.51 -0.75 4.34 4.19 1sm7A15 ARG 7 HB2 0.03 0.22 0.14 -0.04 1.90 2.25 1sm7A15 ARG 7 HB3 0.04 -0.01 -0.06 -0.04 1.80 1.73 1sm7A15 ARG 7 HG2 0.02 0.01 0.00 -0.04 1.67 1.66 1sm7A15 ARG 7 HG3 0.02 -0.05 -0.02 -0.04 1.67 1.58 1sm7A15 ARG 7 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1sm7A15 ARG 7 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1sm7A15 GLU 8 H 0.07 0.48 0.02 -0.55 8.60 8.62 1sm7A15 GLU 8 HA 0.07 -0.02 0.50 -0.75 4.29 4.09 1sm7A15 GLU 8 HB2 0.06 0.08 0.23 -0.04 2.09 2.41 1sm7A15 GLU 8 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 1sm7A15 GLU 8 HG2 0.04 -0.04 0.07 -0.04 2.34 2.37 1sm7A15 GLU 8 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 1sm7A15 PHE 9 H 0.23 0.49 -0.37 -0.55 8.34 8.14 1sm7A15 PHE 9 HA 0.06 0.14 0.29 -0.75 4.62 4.36 1sm7A15 PHE 9 HB2 0.02 -0.02 -0.00 -0.04 3.15 3.10 1sm7A15 PHE 9 HB3 0.00 0.06 0.11 -0.04 3.06 3.20 1sm7A15 PHE 9 HD2 -0.01 0.12 -0.11 -0.04 7.28 7.24 1sm7A15 PHE 9 HE2 -0.03 -0.05 -0.09 -0.04 7.38 7.17 1sm7A15 PHE 9 HZ 0.02 -0.20 0.08 -0.04 7.32 7.18 1sm7A15 GLN 10 H 0.25 0.42 -0.18 -0.55 8.47 8.42 1sm7A15 GLN 10 HA -0.49 0.08 0.76 -0.75 4.36 3.95 1sm7A15 GLN 10 HB2 0.22 0.11 0.10 -0.04 2.15 2.54 1sm7A15 GLN 10 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.96 1sm7A15 GLN 10 HG2 -0.66 0.00 0.08 -0.04 2.40 1.78 1sm7A15 GLN 10 HG3 0.16 -0.05 -0.03 -0.04 2.39 2.43 1sm7A15 GLN 10 HE21 -0.08 0.01 -0.06 -0.04 6.97 6.81 1sm7A15 GLN 10 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.59 1sm7A15 GLN 11 H 0.10 0.18 -0.36 -0.55 8.47 7.84 1sm7A15 GLN 11 HA 0.07 0.01 0.35 -0.75 4.36 4.03 1sm7A15 GLN 11 HB2 0.07 0.07 0.24 -0.04 2.15 2.48 1sm7A15 GLN 11 HB3 0.05 -0.01 0.07 -0.04 2.02 2.09 1sm7A15 GLN 11 HG2 0.04 -0.01 0.05 -0.04 2.40 2.45 1sm7A15 GLN 11 HG3 0.04 -0.05 -0.05 -0.04 2.39 2.28 1sm7A15 GLN 11 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 1sm7A15 GLN 11 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.60 1sm7A15 GLU 12 H 0.10 0.08 -0.22 -0.55 8.60 8.01 1sm7A15 GLU 12 HA -0.03 0.10 0.40 -0.75 4.29 4.00 1sm7A15 GLU 12 HB2 -0.03 -0.04 0.15 -0.04 2.09 2.13 1sm7A15 GLU 12 HB3 0.01 0.13 0.07 -0.04 1.99 2.16 1sm7A15 GLU 12 HG2 0.03 0.03 -0.52 -0.04 2.34 1.84 1sm7A15 GLU 12 HG3 0.02 0.02 -0.20 -0.04 2.34 2.14 1sm7A15 GLN 13 H 0.09 0.12 -0.14 -0.55 8.47 7.99 1sm7A15 GLN 13 HA -0.14 0.11 0.72 -0.75 4.36 4.30 1sm7A15 GLN 13 HB2 -0.02 -0.07 -0.27 -0.04 2.15 1.75 1sm7A15 GLN 13 HB3 -0.03 0.04 0.20 -0.04 2.02 2.19 1sm7A15 GLN 13 HG2 -0.06 0.05 0.13 -0.04 2.40 2.48 1sm7A15 GLN 13 HG3 -0.04 0.02 0.09 -0.04 2.39 2.41 1sm7A15 GLN 13 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1sm7A15 GLN 13 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.61 1sm7A15 HIS 14 H -0.46 0.00 -0.02 -0.55 8.41 7.38 1sm7A15 HIS 14 HA -1.17 0.25 0.53 -0.75 4.63 3.48 1sm7A15 HIS 14 HB2 -0.19 0.09 0.13 -0.04 3.26 3.26 1sm7A15 HIS 14 HB3 -0.45 -0.06 0.18 -0.04 3.20 2.83 1sm7A15 HIS 14 HD2 -0.03 0.02 0.00 -0.04 6.97 6.91 1sm7A15 HIS 14 HE1 -0.03 0.28 -0.43 -0.04 7.75 7.52 1sm7A15 LEU 15 H -0.06 0.14 0.19 -0.55 8.37 8.10 1sm7A15 LEU 15 HA -0.03 0.26 0.94 -0.75 4.35 4.76 1sm7A15 LEU 15 HB2 0.11 -0.01 0.02 -0.04 1.64 1.72 1sm7A15 LEU 15 HB3 0.08 -0.18 0.06 -0.04 1.64 1.56 1sm7A15 LEU 15 HG 0.23 -0.03 -0.05 -0.04 1.64 1.75 1sm7A15 LEU 15 HD13 0.25 0.00 -0.02 -0.04 0.93 1.12 1sm7A15 LEU 15 HD23 0.02 0.12 -0.38 -0.04 0.89 0.62 1sm7A15 ARG 16 H 0.01 0.01 0.03 -0.55 8.46 7.95 1sm7A15 ARG 16 HA 0.08 0.33 0.67 -0.75 4.34 4.66 1sm7A15 ARG 16 HB2 -0.15 -0.15 0.12 -0.04 1.90 1.68 1sm7A15 ARG 16 HB3 -0.09 0.06 -0.02 -0.04 1.80 1.71 1sm7A15 ARG 16 HG2 0.10 0.05 -0.08 -0.04 1.67 1.71 1sm7A15 ARG 16 HG3 0.01 0.16 -0.70 -0.04 1.67 1.10 1sm7A15 ARG 16 HD2 -0.07 0.07 -0.19 -0.04 3.22 2.99 1sm7A15 ARG 16 HD3 -0.14 -0.07 -0.05 -0.04 3.22 2.92 1sm7A15 ALA 17 H -0.13 0.20 0.09 -0.55 8.40 8.01 1sm7A15 ALA 17 HA -0.04 0.08 0.35 -0.75 4.34 3.98 1sm7A15 ALA 17 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1sm7A15 CYS 18 H 0.12 0.04 -0.18 -0.55 8.50 7.94 1sm7A15 CYS 18 HA 0.58 0.06 0.42 -0.75 4.58 4.89 1sm7A15 CYS 18 HB2 0.14 -0.07 0.09 -0.04 2.97 3.08 1sm7A15 CYS 18 HB3 0.15 0.10 -0.03 -0.04 2.97 3.14 1sm7A15 GLN 19 H 0.06 -0.03 -0.26 -0.55 8.47 7.69 1sm7A15 GLN 19 HA -0.13 0.07 0.60 -0.75 4.36 4.14 1sm7A15 GLN 19 HB2 0.03 0.18 0.28 -0.04 2.15 2.60 1sm7A15 GLN 19 HB3 0.06 -0.16 0.00 -0.04 2.02 1.88 1sm7A15 GLN 19 HG2 0.10 -0.09 -0.11 -0.04 2.40 2.25 1sm7A15 GLN 19 HG3 0.07 -0.11 -0.36 -0.04 2.39 1.94 1sm7A15 GLN 19 HE21 0.09 0.02 -0.03 -0.04 6.97 7.00 1sm7A15 GLN 19 HE22 0.11 0.07 0.02 -0.04 7.69 7.85 1sm7A15 GLN 20 H -0.13 0.23 -0.68 -0.55 8.47 7.34 1sm7A15 GLN 20 HA 0.09 0.24 0.86 -0.75 4.36 4.79 1sm7A15 GLN 20 HB2 0.11 -0.12 -0.28 -0.04 2.15 1.82 1sm7A15 GLN 20 HB3 0.40 -0.07 -0.15 -0.04 2.02 2.16 1sm7A15 GLN 20 HG2 0.19 0.30 -0.49 -0.04 2.40 2.36 1sm7A15 GLN 20 HG3 0.26 -0.28 -0.43 -0.04 2.39 1.89 1sm7A15 GLN 20 HE21 0.36 0.04 -0.03 -0.04 6.97 7.29 1sm7A15 GLN 20 HE22 0.28 -0.04 -0.04 -0.04 7.69 7.86 1sm7A15 TRP 21 H 0.17 0.90 0.31 -0.55 7.97 8.80 1sm7A15 TRP 21 HA 0.07 0.05 0.44 -0.75 4.62 4.42 1sm7A15 TRP 21 HB2 0.02 0.04 0.11 -0.04 3.23 3.35 1sm7A15 TRP 21 HB3 0.01 -0.02 0.13 -0.04 3.23 3.30 1sm7A15 TRP 21 HD1 0.00 -0.07 -0.17 -0.04 7.22 6.94 1sm7A15 TRP 21 HE1 0.01 -0.07 0.07 -0.04 10.20 10.17 1sm7A15 TRP 21 HE3 0.02 -0.05 -0.28 -0.04 7.59 7.23 1sm7A15 TRP 21 HZ2 -0.02 0.01 0.00 -0.04 7.44 7.38 1sm7A15 TRP 21 HZ3 0.00 0.00 -0.04 -0.04 7.13 7.06 1sm7A15 TRP 21 HH2 -0.02 0.08 0.02 -0.04 7.19 7.23 1sm7A15 ILE 22 H -0.94 0.18 -0.33 -0.55 8.25 6.62 1sm7A15 ILE 22 HA -1.08 0.05 0.30 -0.75 4.18 2.70 1sm7A15 ILE 22 HB -0.43 0.05 -0.13 -0.04 1.89 1.33 1sm7A15 ILE 22 HG12 -1.70 -0.00 -0.03 -0.04 1.49 -0.29 1sm7A15 ILE 22 HG13 -1.57 0.17 0.16 -0.04 1.21 -0.07 1sm7A15 ILE 22 HG23 -0.30 -0.01 -0.07 -0.04 0.93 0.51 1sm7A15 ILE 22 HD13 -0.33 -0.01 -0.03 -0.04 0.88 0.47 1sm7A15 ARG 23 H -0.11 0.42 -0.50 -0.55 8.46 7.71 1sm7A15 ARG 23 HA -0.00 0.09 0.75 -0.75 4.34 4.43 1sm7A15 ARG 23 HB2 -0.01 -0.01 -0.03 -0.04 1.90 1.81 1sm7A15 ARG 23 HB3 0.00 0.01 0.21 -0.04 1.80 1.97 1sm7A15 ARG 23 HG2 0.06 -0.05 -0.05 -0.04 1.67 1.58 1sm7A15 ARG 23 HG3 0.04 0.05 0.03 -0.04 1.67 1.75 1sm7A15 ARG 23 HD2 -0.04 0.20 -0.46 -0.04 3.22 2.88 1sm7A15 ARG 23 HD3 0.02 -0.05 -0.22 -0.04 3.22 2.93 1sm7A15 GLN 24 H 0.11 0.40 -0.16 -0.55 8.47 8.27 1sm7A15 GLN 24 HA 0.10 0.21 0.87 -0.75 4.36 4.78 1sm7A15 GLN 24 HB2 0.23 -0.01 -0.24 -0.04 2.15 2.10 1sm7A15 GLN 24 HB3 0.24 0.03 0.04 -0.04 2.02 2.28 1sm7A15 GLN 24 HG2 0.29 -0.16 -0.06 -0.04 2.40 2.42 1sm7A15 GLN 24 HG3 0.17 0.20 -0.03 -0.04 2.39 2.69 1sm7A15 GLN 24 HE21 0.07 -0.02 -0.07 -0.04 6.97 6.90 1sm7A15 GLN 24 HE22 0.63 -0.04 -0.11 -0.04 7.69 8.13 1sm7A15 GLN 25 H 0.19 0.29 0.11 -0.55 8.47 8.52 1sm7A15 GLN 25 HA 0.12 0.27 0.47 -0.75 4.36 4.47 1sm7A15 GLN 25 HB2 0.30 0.08 0.16 -0.04 2.15 2.65 1sm7A15 GLN 25 HB3 0.14 -0.05 -0.04 -0.04 2.02 2.04 1sm7A15 GLN 25 HG2 0.10 0.12 0.17 -0.04 2.40 2.75 1sm7A15 GLN 25 HG3 0.16 -0.05 0.08 -0.04 2.39 2.54 1sm7A15 GLN 25 HE21 0.04 -0.00 0.05 -0.04 6.97 7.02 1sm7A15 GLN 25 HE22 0.04 -0.05 0.03 -0.04 7.69 7.67 1sm7A15 LEU 26 H 0.07 0.07 -0.84 -0.55 8.37 7.12 1sm7A15 LEU 26 HA 0.04 0.15 0.78 -0.75 4.35 4.56 1sm7A15 LEU 26 HB2 0.03 -0.18 0.07 -0.04 1.64 1.51 1sm7A15 LEU 26 HB3 0.03 -0.02 0.07 -0.04 1.64 1.69 1sm7A15 LEU 26 HG 0.06 -0.08 -0.27 -0.04 1.64 1.30 1sm7A15 LEU 26 HD13 0.03 0.07 -0.14 -0.04 0.93 0.85 1sm7A15 LEU 26 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1sm7A15 ALA 27 H 0.02 0.07 0.11 -0.55 8.40 8.05 1sm7A15 ALA 27 HA 0.00 0.20 0.70 -0.75 4.34 4.50 1sm7A15 ALA 27 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1sm7A15 GLY 28 H 0.01 -0.03 -0.09 -0.55 8.43 7.77 1sm7A15 GLY 28 HA2 -0.04 0.12 0.76 -0.51 4.01 4.34 1sm7A15 GLY 28 HA3 0.01 -0.03 0.23 -0.51 4.01 3.71 1sm7A15 SER 29 H -0.14 0.16 0.04 -0.55 8.46 7.97 1sm7A15 SER 29 HA -0.15 -0.01 0.45 -0.75 4.49 4.02 1sm7A15 SER 29 HB2 -0.05 0.07 0.11 -0.04 3.95 4.04 1sm7A15 SER 29 HB3 -0.08 0.08 -0.55 -0.04 3.93 3.35 1sm7A15 PRO 30 HA -0.79 0.10 0.42 -0.51 4.44 3.66 1sm7A15 PRO 30 HB2 -0.22 -0.01 -0.33 -0.04 2.28 1.68 1sm7A15 PRO 30 HB3 -0.32 0.08 -0.33 -0.04 2.02 1.41 1sm7A15 PRO 30 HG2 -0.15 0.17 0.00 -0.04 2.03 2.01 1sm7A15 PRO 30 HG3 -0.17 -0.17 -0.24 -0.04 2.03 1.40 1sm7A15 PRO 30 HD2 -0.17 0.07 0.16 -0.04 3.68 3.71 1sm7A15 PRO 30 HD3 -0.18 0.20 -0.10 -0.04 3.65 3.53 1sm7A15 PHE 31 H -0.35 -0.03 0.18 -0.55 8.34 7.60 1sm7A15 PHE 31 HA -0.05 0.22 0.84 -0.75 4.62 4.87 1sm7A15 PHE 31 HB2 -0.06 -0.00 -0.00 -0.04 3.15 3.05 1sm7A15 PHE 31 HB3 -0.05 0.01 0.07 -0.04 3.06 3.04 1sm7A15 PHE 31 HD2 -0.07 -0.06 -0.05 -0.04 7.28 7.06 1sm7A15 PHE 31 HE2 -0.07 -0.03 -0.06 -0.04 7.38 7.18 1sm7A15 PHE 31 HZ -0.04 0.04 -0.00 -0.04 7.32 7.28 1sm7A15 SER 32 H 0.02 -0.15 0.17 -0.55 8.46 7.96 1sm7A15 SER 32 HA 0.01 0.20 0.65 -0.75 4.49 4.59 1sm7A15 SER 32 HB2 0.01 0.02 0.18 -0.04 3.95 4.12 1sm7A15 SER 32 HB3 0.04 0.08 -0.03 -0.04 3.93 3.98 1sm7A15 GLU 33 H -0.09 -0.07 0.02 -0.55 8.60 7.91 1sm7A15 GLU 33 HA -0.06 0.20 0.64 -0.75 4.29 4.31 1sm7A15 GLU 33 HB2 -0.09 -0.06 -0.22 -0.04 2.09 1.67 1sm7A15 GLU 33 HB3 -0.17 0.14 0.12 -0.04 1.99 2.04 1sm7A15 GLU 33 HG2 -0.09 -0.02 0.11 -0.04 2.34 2.31 1sm7A15 GLU 33 HG3 -0.06 0.07 0.15 -0.04 2.34 2.46 1sm7A15 ASN 34 H -0.12 0.23 0.15 -0.55 8.53 8.24 1sm7A15 ASN 34 HA -0.11 0.18 0.70 -0.75 4.76 4.78 1sm7A15 ASN 34 HB2 -0.04 -0.01 0.11 -0.04 2.88 2.90 1sm7A15 ASN 34 HB3 -0.05 0.04 -0.03 -0.04 2.79 2.71 1sm7A15 ASN 34 HD21 -0.05 -0.02 -0.19 -0.04 7.03 6.74 1sm7A15 ASN 34 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.65 1sm7A15 GLN 35 H -0.07 0.14 0.07 -0.55 8.47 8.07 1sm7A15 GLN 35 HA -0.12 0.08 0.33 -0.75 4.36 3.89 1sm7A15 GLN 35 HB2 0.11 -0.02 -0.21 -0.04 2.15 1.98 1sm7A15 GLN 35 HB3 0.02 0.22 0.04 -0.04 2.02 2.26 1sm7A15 GLN 35 HG2 0.02 -0.05 -0.28 -0.04 2.40 2.05 1sm7A15 GLN 35 HG3 0.05 -0.04 -0.73 -0.04 2.39 1.63 1sm7A15 GLN 35 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1sm7A15 GLN 35 HE22 -0.01 0.03 0.04 -0.04 7.69 7.71 1sm7A15 TRP 36 H 0.13 0.16 0.06 -0.55 7.97 7.78 1sm7A15 TRP 36 HA -0.00 0.08 0.24 -0.75 4.62 4.19 1sm7A15 TRP 36 HB2 0.02 -0.03 0.04 -0.04 3.23 3.22 1sm7A15 TRP 36 HB3 0.01 0.01 0.06 -0.04 3.23 3.27 1sm7A15 TRP 36 HD1 0.02 0.03 -0.01 -0.04 7.22 7.22 1sm7A15 TRP 36 HE1 0.02 0.05 -0.11 -0.04 10.20 10.12 1sm7A15 TRP 36 HE3 0.01 0.01 0.02 -0.04 7.59 7.59 1sm7A15 TRP 36 HZ2 0.02 0.06 -0.07 -0.04 7.44 7.41 1sm7A15 TRP 36 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 1sm7A15 TRP 36 HH2 0.01 0.03 -0.04 -0.04 7.19 7.15 1sm7A15 GLY 37 H 0.18 -0.02 -0.78 -0.55 8.43 7.26 1sm7A15 GLY 37 HA2 0.06 0.08 0.19 -0.51 4.01 3.83 1sm7A15 GLY 37 HA3 0.10 0.06 0.49 -0.51 4.01 4.14 1sm7A15 PRO 38 HA 0.05 0.09 0.51 -0.51 4.44 4.58 1sm7A15 PRO 38 HB2 0.06 -0.13 0.11 -0.04 2.28 2.27 1sm7A15 PRO 38 HB3 0.04 0.06 0.08 -0.04 2.02 2.17 1sm7A15 PRO 38 HG2 0.09 0.04 0.04 -0.04 2.03 2.16 1sm7A15 PRO 38 HG3 0.05 0.08 0.02 -0.04 2.03 2.14 1sm7A15 PRO 38 HD2 0.19 -0.04 -0.03 -0.04 3.68 3.77 1sm7A15 PRO 38 HD3 0.11 0.21 -0.03 -0.04 3.65 3.89 1sm7A15 GLN 39 H 0.04 0.24 0.25 -0.55 8.47 8.46 1sm7A15 GLN 39 HA 0.04 0.08 0.31 -0.75 4.36 4.04 1sm7A15 GLN 39 HB2 0.02 -0.02 0.20 -0.04 2.15 2.31 1sm7A15 GLN 39 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 1sm7A15 GLN 39 HG2 0.02 0.10 0.04 -0.04 2.40 2.51 1sm7A15 GLN 39 HG3 0.01 0.00 0.07 -0.04 2.39 2.43 1sm7A15 GLN 39 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 1sm7A15 GLN 39 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 1sm7A15 GLN 40 H 0.04 -0.02 -0.09 -0.55 8.47 7.85 1sm7A15 GLN 40 HA 0.05 0.20 0.34 -0.75 4.36 4.19 1sm7A15 GLN 40 HB2 0.03 -0.12 0.04 -0.04 2.15 2.06 1sm7A15 GLN 40 HB3 0.03 0.00 -0.11 -0.04 2.02 1.90 1sm7A15 GLN 40 HG2 0.03 0.13 0.02 -0.04 2.40 2.54 1sm7A15 GLN 40 HG3 0.02 -0.06 0.01 -0.04 2.39 2.32 1sm7A15 GLN 40 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1sm7A15 GLN 40 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1sm7A15 GLY 41 H 0.06 -0.14 -0.74 -0.55 8.43 7.07 1sm7A15 GLY 41 HA2 0.08 -0.09 0.20 -0.51 4.01 3.69 1sm7A15 GLY 41 HA3 0.12 0.10 0.21 -0.51 4.01 3.92 1sm7A15 PRO 42 HA -0.02 0.21 0.45 -0.51 4.44 4.57 1sm7A15 PRO 42 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 1sm7A15 PRO 42 HB3 -0.01 0.09 0.02 -0.04 2.02 2.09 1sm7A15 PRO 42 HG2 0.00 0.02 0.06 -0.04 2.03 2.08 1sm7A15 PRO 42 HG3 0.01 0.07 0.01 -0.04 2.03 2.07 1sm7A15 PRO 42 HD2 0.03 0.07 0.10 -0.04 3.68 3.84 1sm7A15 PRO 42 HD3 0.03 -0.01 -0.06 -0.04 3.65 3.57 1sm7A15 SER 43 H -0.00 0.17 -0.07 -0.55 8.46 8.01 1sm7A15 SER 43 HA -0.04 0.03 0.44 -0.75 4.49 4.16 1sm7A15 SER 43 HB2 -0.02 0.04 0.20 -0.04 3.95 4.13 1sm7A15 SER 43 HB3 -0.03 0.03 0.09 -0.04 3.93 3.98 1sm7A15 LEU 44 H -0.08 0.46 0.22 -0.55 8.37 8.43 1sm7A15 LEU 44 HA -0.03 0.11 0.71 -0.75 4.35 4.39 1sm7A15 LEU 44 HB2 0.04 0.29 -0.25 -0.04 1.64 1.68 1sm7A15 LEU 44 HB3 0.11 0.01 -0.05 -0.04 1.64 1.67 1sm7A15 LEU 44 HG -0.01 0.10 0.00 -0.04 1.64 1.69 1sm7A15 LEU 44 HD13 0.16 -0.01 -0.07 -0.04 0.93 0.97 1sm7A15 LEU 44 HD23 0.12 -0.03 0.09 -0.04 0.89 1.03 1sm7A15 ARG 45 H -0.21 0.35 0.26 -0.55 8.46 8.31 1sm7A15 ARG 45 HA -0.49 0.12 0.49 -0.75 4.34 3.71 1sm7A15 ARG 45 HB2 -0.23 -0.01 0.24 -0.04 1.90 1.86 1sm7A15 ARG 45 HB3 -0.29 0.08 0.04 -0.04 1.80 1.59 1sm7A15 ARG 45 HG2 -0.49 0.06 0.16 -0.04 1.67 1.36 1sm7A15 ARG 45 HG3 -0.45 0.07 0.08 -0.04 1.67 1.33 1sm7A15 ARG 45 HD2 -0.93 -0.03 0.07 -0.04 3.22 2.29 1sm7A15 ARG 45 HD3 -2.02 -0.03 -0.01 -0.04 3.22 1.11 1sm7A15 GLU 46 H -0.12 0.12 -0.00 -0.55 8.60 8.06 1sm7A15 GLU 46 HA -0.07 0.17 0.34 -0.75 4.29 3.98 1sm7A15 GLU 46 HB2 -0.06 -0.07 0.07 -0.04 2.09 1.98 1sm7A15 GLU 46 HB3 -0.05 0.07 -0.08 -0.04 1.99 1.89 1sm7A15 GLU 46 HG2 -0.05 0.06 0.00 -0.04 2.34 2.31 1sm7A15 GLU 46 HG3 -0.07 0.03 0.01 -0.04 2.34 2.28 1sm7A15 GLN 47 H -0.06 -0.00 -0.55 -0.55 8.47 7.31 1sm7A15 GLN 47 HA -0.03 0.14 0.43 -0.75 4.36 4.15 1sm7A15 GLN 47 HB2 -0.05 0.00 -0.13 -0.04 2.15 1.93 1sm7A15 GLN 47 HB3 -0.04 -0.01 -0.07 -0.04 2.02 1.86 1sm7A15 GLN 47 HG2 -0.04 -0.00 0.04 -0.04 2.40 2.35 1sm7A15 GLN 47 HG3 -0.04 -0.00 -0.06 -0.04 2.39 2.24 1sm7A15 GLN 47 HE21 -0.09 -0.09 -0.01 -0.04 6.97 6.74 1sm7A15 GLN 47 HE22 -0.16 0.02 0.02 -0.04 7.69 7.53 1sm7A15 CYS 48 H -0.02 0.72 -0.11 -0.55 8.50 8.54 1sm7A15 CYS 48 HA 0.09 -0.11 0.54 -0.75 4.58 4.34 1sm7A15 CYS 48 HB2 0.29 -0.15 -0.08 -0.04 2.97 2.99 1sm7A15 CYS 48 HB3 -0.01 0.19 0.21 -0.04 2.97 3.32 1sm7A15 CYS 49 H -0.01 0.65 -0.13 -0.55 8.50 8.46 1sm7A15 CYS 49 HA 0.13 0.08 0.43 -0.75 4.58 4.46 1sm7A15 CYS 49 HB2 -0.02 0.17 0.13 -0.04 2.97 3.20 1sm7A15 CYS 49 HB3 0.01 0.02 0.02 -0.04 2.97 2.98 1sm7A15 ASN 50 H 0.05 0.04 -1.07 -0.55 8.53 7.00 1sm7A15 ASN 50 HA 0.07 0.20 0.80 -0.75 4.76 5.08 1sm7A15 ASN 50 HB2 -0.00 0.21 0.07 -0.04 2.88 3.12 1sm7A15 ASN 50 HB3 0.01 0.00 0.04 -0.04 2.79 2.79 1sm7A15 ASN 50 HD21 -0.03 0.12 -0.02 -0.04 7.03 7.05 1sm7A15 ASN 50 HD22 -0.05 -0.03 0.01 -0.04 7.74 7.63 1sm7A15 GLU 51 H 0.04 0.68 0.29 -0.55 8.60 9.06 1sm7A15 GLU 51 HA 0.03 0.11 0.50 -0.75 4.29 4.18 1sm7A15 GLU 51 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 1sm7A15 GLU 51 HB3 0.01 0.20 0.19 -0.04 1.99 2.35 1sm7A15 GLU 51 HG2 0.07 0.05 -0.02 -0.04 2.34 2.40 1sm7A15 GLU 51 HG3 0.04 0.12 -0.14 -0.04 2.34 2.32 1sm7A15 LEU 52 H 0.10 0.30 -0.24 -0.55 8.37 7.99 1sm7A15 LEU 52 HA 0.11 0.21 0.94 -0.75 4.35 4.86 1sm7A15 LEU 52 HB2 0.10 -0.04 0.12 -0.04 1.64 1.79 1sm7A15 LEU 52 HB3 0.12 0.05 0.14 -0.04 1.64 1.91 1sm7A15 LEU 52 HG 0.08 -0.06 -0.06 -0.04 1.64 1.57 1sm7A15 LEU 52 HD13 0.15 0.07 -0.18 -0.04 0.93 0.92 1sm7A15 LEU 52 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.71 1sm7A15 TYR 53 H 0.18 0.08 -0.54 -0.55 8.29 7.46 1sm7A15 TYR 53 HA 0.03 0.19 0.56 -0.75 4.56 4.59 1sm7A15 TYR 53 HB2 0.02 0.12 -0.11 -0.04 3.06 3.05 1sm7A15 TYR 53 HB3 0.01 -0.01 0.09 -0.04 2.98 3.04 1sm7A15 TYR 53 HD2 0.01 0.01 0.06 -0.04 7.15 7.18 1sm7A15 TYR 53 HE2 0.01 0.06 -0.03 -0.04 6.85 6.85 1sm7A15 GLN 54 H 0.11 0.06 -0.56 -0.55 8.47 7.53 1sm7A15 GLN 54 HA 0.09 0.15 0.82 -0.75 4.36 4.67 1sm7A15 GLN 54 HB2 0.04 -0.04 0.04 -0.04 2.15 2.15 1sm7A15 GLN 54 HB3 0.05 0.09 0.08 -0.04 2.02 2.20 1sm7A15 GLN 54 HG2 0.07 -0.09 -0.07 -0.04 2.40 2.27 1sm7A15 GLN 54 HG3 0.06 -0.01 -0.04 -0.04 2.39 2.36 1sm7A15 GLN 54 HE21 0.03 0.56 0.28 -0.04 6.97 7.79 1sm7A15 GLN 54 HE22 -0.01 -0.09 0.10 -0.04 7.69 7.65 1sm7A15 GLU 55 H 0.08 0.16 -0.19 -0.55 8.60 8.10 1sm7A15 GLU 55 HA 0.06 0.13 0.51 -0.75 4.29 4.24 1sm7A15 GLU 55 HB2 0.13 0.14 0.05 -0.04 2.09 2.37 1sm7A15 GLU 55 HB3 0.13 -0.08 0.13 -0.04 1.99 2.12 1sm7A15 GLU 55 HG2 0.07 -0.02 -0.05 -0.04 2.34 2.30 1sm7A15 GLU 55 HG3 0.09 0.05 0.03 -0.04 2.34 2.46 1sm7A15 ASP 56 H 0.08 0.12 -1.07 -0.55 8.40 6.98 1sm7A15 ASP 56 HA 0.07 0.11 0.19 -0.75 4.63 4.25 1sm7A15 ASP 56 HB2 0.04 0.09 -0.31 -0.04 2.71 2.49 1sm7A15 ASP 56 HB3 0.02 -0.07 0.31 -0.04 2.70 2.92 1sm7A15 GLN 57 H 0.01 0.15 0.16 -0.55 8.47 8.24 1sm7A15 GLN 57 HA -0.15 0.34 0.71 -0.75 4.36 4.50 1sm7A15 GLN 57 HB2 -0.01 -0.00 0.14 -0.04 2.15 2.24 1sm7A15 GLN 57 HB3 -0.04 -0.09 0.05 -0.04 2.02 1.90 1sm7A15 GLN 57 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.29 1sm7A15 GLN 57 HG3 -0.12 0.12 -0.07 -0.04 2.39 2.28 1sm7A15 GLN 57 HE21 0.30 0.11 -0.11 -0.04 6.97 7.23 1sm7A15 GLN 57 HE22 0.14 -0.03 -0.02 -0.04 7.69 7.74 1sm7A15 VAL 58 H -0.01 0.13 0.04 -0.55 8.24 7.84 1sm7A15 VAL 58 HA -0.03 0.08 0.53 -0.75 4.13 3.95 1sm7A15 VAL 58 HB -0.00 0.08 0.07 -0.04 2.12 2.24 1sm7A15 VAL 58 HG13 -0.01 0.09 0.17 -0.04 0.97 1.18 1sm7A15 VAL 58 HG23 0.00 -0.01 0.11 -0.04 0.95 1.02 1sm7A15 CYS 59 H -0.02 0.15 -0.85 -0.55 8.50 7.23 1sm7A15 CYS 59 HA -0.06 0.04 0.66 -0.75 4.58 4.45 1sm7A15 CYS 59 HB2 0.07 0.15 -0.13 -0.04 2.97 3.02 1sm7A15 CYS 59 HB3 0.19 -0.04 0.09 -0.04 2.97 3.17 1sm7A15 VAL 60 H -0.07 0.34 -0.37 -0.55 8.24 7.59 1sm7A15 VAL 60 HA -0.05 0.23 0.88 -0.75 4.13 4.43 1sm7A15 VAL 60 HB -0.12 0.17 0.27 -0.04 2.12 2.40 1sm7A15 VAL 60 HG13 -0.10 -0.04 -0.20 -0.04 0.97 0.59 1sm7A15 VAL 60 HG23 -0.26 0.13 0.07 -0.04 0.95 0.85 1sm7A15 CYS 61 H -0.10 0.31 0.00 -0.55 8.50 8.17 1sm7A15 CYS 61 HA -0.13 -0.29 0.20 -0.75 4.58 3.61 1sm7A15 CYS 61 HB2 -0.04 0.17 -0.23 -0.04 2.97 2.83 1sm7A15 CYS 61 HB3 -0.05 -0.13 0.05 -0.04 2.97 2.81 1sm7A15 PRO 62 HA -0.11 0.08 0.34 -0.51 4.44 4.24 1sm7A15 PRO 62 HB2 -0.11 0.04 0.09 -0.04 2.28 2.26 1sm7A15 PRO 62 HB3 -0.10 0.08 0.12 -0.04 2.02 2.07 1sm7A15 PRO 62 HG2 -0.09 0.05 0.01 -0.04 2.03 1.96 1sm7A15 PRO 62 HG3 -0.07 0.11 0.06 -0.04 2.03 2.08 1sm7A15 PRO 62 HD2 -0.10 0.11 0.25 -0.04 3.68 3.91 1sm7A15 PRO 62 HD3 -0.07 0.18 0.13 -0.04 3.65 3.85 1sm7A15 THR 63 H -0.22 0.16 -0.51 -0.55 8.28 7.16 1sm7A15 THR 63 HA -0.76 0.10 0.28 -0.75 4.39 3.26 1sm7A15 THR 63 HB -0.38 0.35 -0.41 -0.04 4.32 3.84 1sm7A15 THR 63 HG23 -0.65 -0.00 0.00 -0.04 1.22 0.53 1sm7A15 LEU 64 H -0.19 0.10 -0.70 -0.55 8.37 7.03 1sm7A15 LEU 64 HA 0.02 0.07 0.36 -0.75 4.35 4.05 1sm7A15 LEU 64 HB2 -0.02 0.35 0.06 -0.04 1.64 1.99 1sm7A15 LEU 64 HB3 0.04 0.00 -0.06 -0.04 1.64 1.58 1sm7A15 LEU 64 HG 0.13 -0.03 -0.01 -0.04 1.64 1.69 1sm7A15 LEU 64 HD13 0.03 -0.00 0.10 -0.04 0.93 1.03 1sm7A15 LEU 64 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.88 1sm7A15 LYS 65 H -0.12 -0.02 -0.29 -0.55 8.42 7.44 1sm7A15 LYS 65 HA -0.11 0.02 0.42 -0.75 4.32 3.89 1sm7A15 LYS 65 HB2 -0.15 -0.08 0.16 -0.04 1.87 1.77 1sm7A15 LYS 65 HB3 -0.12 0.20 0.14 -0.04 1.79 1.97 1sm7A15 LYS 65 HG2 -0.06 0.03 -0.01 -0.04 1.46 1.38 1sm7A15 LYS 65 HG3 -0.15 -0.04 0.14 -0.04 1.46 1.37 1sm7A15 LYS 65 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.55 1sm7A15 LYS 65 HD3 -0.21 -0.02 0.04 -0.04 1.68 1.45 1sm7A15 LYS 65 HE2 -0.09 -0.03 0.04 -0.04 2.99 2.87 1sm7A15 LYS 65 HE3 -0.06 0.02 -0.00 -0.04 2.99 2.91 1sm7A15 GLN 66 H -0.15 0.35 -0.65 -0.55 8.47 7.47 1sm7A15 GLN 66 HA 0.01 0.09 0.61 -0.75 4.36 4.32 1sm7A15 GLN 66 HB2 -0.19 0.10 0.09 -0.04 2.15 2.11 1sm7A15 GLN 66 HB3 0.23 0.04 0.01 -0.04 2.02 2.26 1sm7A15 GLN 66 HG2 0.05 0.03 -0.03 -0.04 2.40 2.40 1sm7A15 GLN 66 HG3 0.00 -0.03 -0.00 -0.04 2.39 2.32 1sm7A15 GLN 66 HE21 -0.05 -0.04 -0.10 -0.04 6.97 6.74 1sm7A15 GLN 66 HE22 -0.04 -0.02 -0.10 -0.04 7.69 7.48 1sm7A15 ALA 67 H 0.22 0.31 0.10 -0.55 8.40 8.48 1sm7A15 ALA 67 HA 0.17 0.12 0.42 -0.75 4.34 4.28 1sm7A15 ALA 67 HB3 0.30 0.00 0.13 -0.04 1.41 1.80 1sm7A15 ALA 68 H 0.04 0.19 -0.79 -0.55 8.40 7.30 1sm7A15 ALA 68 HA 0.00 0.13 0.61 -0.75 4.34 4.33 1sm7A15 ALA 68 HB3 -0.08 0.00 -0.01 -0.04 1.41 1.29 1sm7A15 LYS 69 H 0.04 0.43 -0.02 -0.55 8.42 8.32 1sm7A15 LYS 69 HA 0.24 -0.03 0.47 -0.75 4.32 4.25 1sm7A15 LYS 69 HB2 0.16 -0.09 0.17 -0.04 1.87 2.07 1sm7A15 LYS 69 HB3 0.11 0.17 0.26 -0.04 1.79 2.29 1sm7A15 LYS 69 HG2 0.07 0.19 -0.13 -0.04 1.46 1.54 1sm7A15 LYS 69 HG3 0.07 -0.06 -0.07 -0.04 1.46 1.35 1sm7A15 LYS 69 HD2 0.03 0.20 0.11 -0.04 1.69 1.99 1sm7A15 LYS 69 HD3 0.03 -0.04 0.06 -0.04 1.68 1.69 1sm7A15 LYS 69 HE2 0.05 -0.04 0.02 -0.04 2.99 2.99 1sm7A15 LYS 69 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 1sm7A15 SER 70 H 0.08 0.11 -0.73 -0.55 8.46 7.37 1sm7A15 SER 70 HA 0.06 0.16 0.70 -0.75 4.49 4.66 1sm7A15 SER 70 HB2 0.06 0.04 -0.05 -0.04 3.95 3.96 1sm7A15 SER 70 HB3 0.08 0.02 -0.11 -0.04 3.93 3.88 1sm7A15 VAL 71 H 0.07 0.01 -0.46 -0.55 8.24 7.31 1sm7A15 VAL 71 HA 0.05 0.12 0.50 -0.75 4.13 4.04 1sm7A15 VAL 71 HB 0.02 0.05 0.37 -0.04 2.12 2.51 1sm7A15 VAL 71 HG13 0.01 -0.06 -0.13 -0.04 0.97 0.74 1sm7A15 VAL 71 HG23 -0.08 0.02 0.07 -0.04 0.95 0.91 1sm7A15 ARG 72 H 0.07 0.15 -0.34 -0.55 8.46 7.79 1sm7A15 ARG 72 HA 0.09 0.17 0.74 -0.75 4.34 4.59 1sm7A15 ARG 72 HB2 0.08 -0.09 -0.11 -0.04 1.90 1.75 1sm7A15 ARG 72 HB3 0.08 -0.05 -0.17 -0.04 1.80 1.61 1sm7A15 ARG 72 HG2 0.12 -0.04 -0.09 -0.04 1.67 1.62 1sm7A15 ARG 72 HG3 0.10 -0.01 0.01 -0.04 1.67 1.73 1sm7A15 ARG 72 HD2 0.05 -0.06 -0.66 -0.04 3.22 2.51 1sm7A15 ARG 72 HD3 0.04 -0.05 -0.10 -0.04 3.22 3.07 1sm7A15 VAL 73 H 0.05 0.19 -0.06 -0.55 8.24 7.87 1sm7A15 VAL 73 HA -0.04 0.07 0.66 -0.75 4.13 4.07 1sm7A15 VAL 73 HB -0.03 0.03 -0.01 -0.04 2.12 2.07 1sm7A15 VAL 73 HG13 -0.06 -0.02 0.09 -0.04 0.97 0.94 1sm7A15 VAL 73 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 1sm7A15 GLN 74 H -0.10 0.25 0.13 -0.55 8.47 8.21 1sm7A15 GLN 74 HA -0.11 0.02 0.29 -0.75 4.36 3.81 1sm7A15 GLN 74 HB2 -0.09 0.03 -0.19 -0.04 2.15 1.86 1sm7A15 GLN 74 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.96 1sm7A15 GLN 74 HG2 -0.11 -0.06 0.14 -0.04 2.40 2.33 1sm7A15 GLN 74 HG3 -0.22 0.12 0.24 -0.04 2.39 2.49 1sm7A15 GLN 74 HE21 -0.16 0.04 0.05 -0.04 6.97 6.86 1sm7A15 GLN 74 HE22 -0.11 -0.03 0.03 -0.04 7.69 7.54 1sm7A15 GLY 75 H -0.09 0.09 0.09 -0.55 8.43 7.97 1sm7A15 GLY 75 HA2 -0.07 0.01 0.36 -0.51 4.01 3.80 1sm7A15 GLY 75 HA3 -0.31 0.21 0.59 -0.51 4.01 3.99 1sm7A15 GLN 76 H 0.00 0.14 0.05 -0.55 8.47 8.12 1sm7A15 GLN 76 HA 0.02 0.07 0.33 -0.75 4.36 4.02 1sm7A15 GLN 76 HB2 0.04 0.02 0.11 -0.04 2.15 2.28 1sm7A15 GLN 76 HB3 0.03 0.00 0.13 -0.04 2.02 2.13 1sm7A15 GLN 76 HG2 0.11 -0.02 0.12 -0.04 2.40 2.58 1sm7A15 GLN 76 HG3 0.07 0.00 0.14 -0.04 2.39 2.56 1sm7A15 GLN 76 HE21 0.03 -0.01 0.04 -0.04 6.97 7.00 1sm7A15 GLN 76 HE22 0.02 0.02 0.03 -0.04 7.69 7.72 1sm7A15 HIS 77 H 0.06 0.45 0.22 -0.55 8.41 8.59 1sm7A15 HIS 77 HA 0.00 0.11 0.90 -0.75 4.63 4.89 1sm7A15 HIS 77 HB2 -0.03 0.05 0.10 -0.04 3.26 3.34 1sm7A15 HIS 77 HB3 -0.02 -0.04 -0.04 -0.04 3.20 3.06 1sm7A15 HIS 77 HD2 -0.00 -0.12 -0.03 -0.04 6.97 6.77 1sm7A15 HIS 77 HE1 0.01 -0.04 -0.14 -0.04 7.75 7.53 1sm7A15 GLY 78 H 0.07 0.19 -0.21 -0.55 8.43 7.93 1sm7A15 GLY 78 HA2 0.04 -0.01 0.37 -0.51 4.01 3.90 1sm7A15 GLY 78 HA3 0.04 -0.01 0.28 -0.51 4.01 3.80 1sm7A15 PRO 79 HA 0.10 0.12 0.46 -0.51 4.44 4.61 1sm7A15 PRO 79 HB2 0.08 -0.05 0.06 -0.04 2.28 2.33 1sm7A15 PRO 79 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 1sm7A15 PRO 79 HG2 0.00 0.05 -0.14 -0.04 2.03 1.90 1sm7A15 PRO 79 HG3 0.02 0.05 -0.02 -0.04 2.03 2.03 1sm7A15 PRO 79 HD2 0.02 0.04 -0.18 -0.04 3.68 3.51 1sm7A15 PRO 79 HD3 0.02 0.08 0.06 -0.04 3.65 3.78 1sm7A15 PHE 80 H 0.24 0.09 0.10 -0.55 8.34 8.22 1sm7A15 PHE 80 HA 0.02 0.22 0.63 -0.75 4.62 4.74 1sm7A15 PHE 80 HB2 -0.03 0.03 0.19 -0.04 3.15 3.30 1sm7A15 PHE 80 HB3 -0.05 -0.20 0.08 -0.04 3.06 2.85 1sm7A15 PHE 80 HD2 -0.04 -0.06 -0.00 -0.04 7.28 7.13 1sm7A15 PHE 80 HE2 -0.03 0.03 0.02 -0.04 7.38 7.36 1sm7A15 PHE 80 HZ -0.02 0.02 0.02 -0.04 7.32 7.31 1sm7A15 GLN 81 H -0.07 0.33 0.15 -0.55 8.47 8.34 1sm7A15 GLN 81 HA 0.09 0.08 0.28 -0.75 4.36 4.06 1sm7A15 GLN 81 HB2 0.15 0.02 0.04 -0.04 2.15 2.31 1sm7A15 GLN 81 HB3 0.15 0.11 0.11 -0.04 2.02 2.35 1sm7A15 GLN 81 HG2 -0.01 0.16 0.07 -0.04 2.40 2.57 1sm7A15 GLN 81 HG3 0.02 -0.32 0.09 -0.04 2.39 2.14 1sm7A15 GLN 81 HE21 0.14 0.09 -0.01 -0.04 6.97 7.15 1sm7A15 GLN 81 HE22 0.08 0.23 0.01 -0.04 7.69 7.98 1sm7A15 SER 82 H 0.17 0.13 -0.44 -0.55 8.46 7.77 1sm7A15 SER 82 HA 0.32 -0.11 0.32 -0.75 4.49 4.26 1sm7A15 SER 82 HB2 -0.09 0.08 0.08 -0.04 3.95 3.98 1sm7A15 SER 82 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 1sm7A15 THR 83 H 0.11 0.45 -0.11 -0.55 8.28 8.19 1sm7A15 THR 83 HA 0.05 -0.01 0.29 -0.75 4.39 3.97 1sm7A15 THR 83 HB 0.03 -0.00 0.04 -0.04 4.32 4.35 1sm7A15 THR 83 HG23 0.08 0.01 0.13 -0.04 1.22 1.40 1sm7A15 ARG 84 H 0.06 0.44 -0.30 -0.55 8.46 8.11 1sm7A15 ARG 84 HA 0.03 0.13 0.87 -0.75 4.34 4.62 1sm7A15 ARG 84 HB2 -0.03 -0.05 -0.03 -0.04 1.90 1.75 1sm7A15 ARG 84 HB3 -0.02 0.05 -0.02 -0.04 1.80 1.77 1sm7A15 ARG 84 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.59 1sm7A15 ARG 84 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 1sm7A15 ARG 84 HD2 -0.00 -0.00 -0.11 -0.04 3.22 3.06 1sm7A15 ARG 84 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1sm7A15 ILE 85 H 0.09 0.76 0.16 -0.55 8.25 8.71 1sm7A15 ILE 85 HA 0.00 0.10 0.35 -0.75 4.18 3.88 1sm7A15 ILE 85 HB 0.25 -0.18 -0.32 -0.04 1.89 1.60 1sm7A15 ILE 85 HG12 0.10 0.08 -0.03 -0.04 1.49 1.60 1sm7A15 ILE 85 HG13 0.11 0.02 -0.09 -0.04 1.21 1.21 1sm7A15 ILE 85 HG23 0.14 0.03 -0.14 -0.04 0.93 0.92 1sm7A15 ILE 85 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 1sm7A15 TYR 86 H 0.44 0.25 0.06 -0.55 8.29 8.48 1sm7A15 TYR 86 HA 0.20 0.05 0.37 -0.75 4.56 4.43 1sm7A15 TYR 86 HB2 0.16 0.18 0.09 -0.04 3.06 3.44 1sm7A15 TYR 86 HB3 0.32 -0.03 -0.10 -0.04 2.98 3.12 1sm7A15 TYR 86 HD2 0.19 -0.05 -0.05 -0.04 7.15 7.20 1sm7A15 TYR 86 HE2 -0.05 0.04 -0.06 -0.04 6.85 6.74 1sm7A15 GLN 87 H 0.16 0.39 -0.40 -0.55 8.47 8.08 1sm7A15 GLN 87 HA 0.06 -0.09 0.25 -0.75 4.36 3.82 1sm7A15 GLN 87 HB2 0.06 0.09 0.08 -0.04 2.15 2.34 1sm7A15 GLN 87 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 1sm7A15 GLN 87 HG2 0.08 -0.16 0.02 -0.04 2.40 2.30 1sm7A15 GLN 87 HG3 0.04 0.19 0.17 -0.04 2.39 2.76 1sm7A15 GLN 87 HE21 0.03 0.04 0.05 -0.04 6.97 7.05 1sm7A15 GLN 87 HE22 0.03 -0.02 0.03 -0.04 7.69 7.68 1sm7A15 ILE 88 H -0.00 0.33 -0.73 -0.55 8.25 7.29 1sm7A15 ILE 88 HA 0.05 0.10 0.83 -0.75 4.18 4.41 1sm7A15 ILE 88 HB -0.09 0.17 0.10 -0.04 1.89 2.03 1sm7A15 ILE 88 HG12 0.09 -0.05 -0.01 -0.04 1.49 1.48 1sm7A15 ILE 88 HG13 0.03 -0.07 -0.35 -0.04 1.21 0.78 1sm7A15 ILE 88 HG23 -0.07 -0.01 0.01 -0.04 0.93 0.81 1sm7A15 ILE 88 HD13 0.00 0.03 -0.06 -0.04 0.88 0.81 1sm7A15 ALA 89 H -0.12 0.26 0.05 -0.55 8.40 8.05 1sm7A15 ALA 89 HA -0.13 0.11 0.69 -0.75 4.34 4.25 1sm7A15 ALA 89 HB3 -0.13 -0.03 0.06 -0.04 1.41 1.26 1sm7A15 LYS 90 H -0.39 0.19 -0.35 -0.55 8.42 7.31 1sm7A15 LYS 90 HA -2.40 0.09 0.65 -0.75 4.32 1.90 1sm7A15 LYS 90 HB2 -0.23 0.10 -0.08 -0.04 1.87 1.62 1sm7A15 LYS 90 HB3 -0.51 -0.00 -0.09 -0.04 1.79 1.15 1sm7A15 LYS 90 HG2 -0.03 -0.11 -0.11 -0.04 1.46 1.16 1sm7A15 LYS 90 HG3 -0.17 -0.09 -0.09 -0.04 1.46 1.08 1sm7A15 LYS 90 HD2 -0.07 0.03 -0.30 -0.04 1.69 1.31 1sm7A15 LYS 90 HD3 -0.01 -0.01 -0.15 -0.04 1.68 1.47 1sm7A15 LYS 90 HE2 0.01 0.04 -0.15 -0.04 2.99 2.85 1sm7A15 LYS 90 HE3 0.03 -0.29 -0.26 -0.04 2.99 2.44 1sm7A15 ASN 91 H -0.17 0.17 -0.19 -0.55 8.53 7.79 1sm7A15 ASN 91 HA -0.05 0.13 0.53 -0.75 4.76 4.62 1sm7A15 ASN 91 HB2 -0.01 0.10 0.07 -0.04 2.88 3.00 1sm7A15 ASN 91 HB3 0.01 0.00 0.12 -0.04 2.79 2.88 1sm7A15 ASN 91 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 1sm7A15 ASN 91 HD22 -0.00 -0.07 0.01 -0.04 7.74 7.64 1sm7A15 LEU 92 H -0.14 0.15 -0.99 -0.55 8.37 6.84 1sm7A15 LEU 92 HA 0.11 0.12 0.56 -0.75 4.35 4.39 1sm7A15 LEU 92 HB2 -0.04 0.16 -0.07 -0.04 1.64 1.65 1sm7A15 LEU 92 HB3 0.08 -0.00 -0.03 -0.04 1.64 1.65 1sm7A15 LEU 92 HG 0.45 0.16 0.05 -0.04 1.64 2.26 1sm7A15 LEU 92 HD13 0.08 -0.02 0.03 -0.04 0.93 0.98 1sm7A15 LEU 92 HD23 0.48 -0.02 -0.00 -0.04 0.89 1.30 1sm7A15 PRO 93 HA 0.02 0.13 0.15 -0.51 4.44 4.23 1sm7A15 PRO 93 HB2 0.03 0.02 0.05 -0.04 2.28 2.34 1sm7A15 PRO 93 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 1sm7A15 PRO 93 HG2 0.08 0.13 0.06 -0.04 2.03 2.26 1sm7A15 PRO 93 HG3 0.10 0.04 0.12 -0.04 2.03 2.25 1sm7A15 PRO 93 HD2 -0.08 0.32 -0.11 -0.04 3.68 3.77 1sm7A15 PRO 93 HD3 -0.02 0.18 0.08 -0.04 3.65 3.85 1sm7A15 ASN 94 H -0.00 0.08 -1.00 -0.55 8.53 7.06 1sm7A15 ASN 94 HA 0.02 0.14 0.68 -0.75 4.76 4.85 1sm7A15 ASN 94 HB2 -0.01 -0.04 0.02 -0.04 2.88 2.81 1sm7A15 ASN 94 HB3 0.00 0.01 -0.03 -0.04 2.79 2.73 1sm7A15 ASN 94 HD21 -0.03 0.10 0.18 -0.04 7.03 7.23 1sm7A15 ASN 94 HD22 0.03 0.13 -0.04 -0.04 7.74 7.81 1sm7A15 VAL 95 H 0.00 0.31 -0.18 -0.55 8.24 7.82 1sm7A15 VAL 95 HA -0.01 0.16 0.79 -0.75 4.13 4.32 1sm7A15 VAL 95 HB -0.04 0.08 0.11 -0.04 2.12 2.24 1sm7A15 VAL 95 HG13 -0.05 -0.02 0.09 -0.04 0.97 0.95 1sm7A15 VAL 95 HG23 -0.01 0.03 -0.00 -0.04 0.95 0.93 1sm7A15 CYS 96 H 0.02 0.22 -0.11 -0.55 8.50 8.08 1sm7A15 CYS 96 HA 0.04 0.18 0.74 -0.75 4.58 4.79 1sm7A15 CYS 96 HB2 0.03 0.17 0.02 -0.04 2.97 3.15 1sm7A15 CYS 96 HB3 0.08 -0.05 0.09 -0.04 2.97 3.04 1sm7A15 ASN 97 H 0.04 0.14 -0.50 -0.55 8.53 7.67 1sm7A15 ASN 97 HA 0.04 0.19 0.39 -0.75 4.76 4.62 1sm7A15 ASN 97 HB2 0.05 -0.01 0.01 -0.04 2.88 2.90 1sm7A15 ASN 97 HB3 0.06 -0.07 -0.01 -0.04 2.79 2.73 1sm7A15 ASN 97 HD21 0.02 -0.07 -0.21 -0.04 7.03 6.73 1sm7A15 ASN 97 HD22 0.02 0.04 0.07 -0.04 7.74 7.83 1sm7A15 MET 98 H -0.01 0.09 0.18 -0.55 8.47 8.19 1sm7A15 MET 98 HA -0.13 0.19 0.91 -0.75 4.52 4.74 1sm7A15 MET 98 HB2 -1.03 -0.04 0.14 -0.04 2.15 1.18 1sm7A15 MET 98 HB3 -0.14 0.19 -0.01 -0.04 2.03 2.03 1sm7A15 MET 98 HG2 -0.10 -0.11 -0.02 -0.04 2.63 2.37 1sm7A15 MET 98 HG3 -0.18 -0.03 -0.00 -0.04 2.56 2.31 1sm7A15 MET 98 HE3 0.03 -0.03 -0.10 -0.04 2.10 1.96 1sm7A15 LYS 99 H -0.02 0.18 -0.16 -0.55 8.42 7.88 1sm7A15 LYS 99 HA -0.06 0.07 0.54 -0.75 4.32 4.12 1sm7A15 LYS 99 HB2 -0.08 0.22 0.04 -0.04 1.87 2.01 1sm7A15 LYS 99 HB3 -0.03 0.02 0.04 -0.04 1.79 1.78 1sm7A15 LYS 99 HG2 -0.02 -0.25 -0.13 -0.04 1.46 1.02 1sm7A15 LYS 99 HG3 -0.04 0.09 0.06 -0.04 1.46 1.53 1sm7A15 LYS 99 HD2 -0.01 -0.35 -0.05 -0.04 1.69 1.24 1sm7A15 LYS 99 HD3 -0.01 0.20 -0.05 -0.04 1.68 1.78 1sm7A15 LYS 99 HE2 -0.00 -0.19 -0.08 -0.04 2.99 2.68 1sm7A15 LYS 99 HE3 0.00 0.06 -0.03 -0.04 2.99 2.98 1sm7A15 GLN 100 H 0.01 0.21 -0.07 -0.55 8.47 8.08 1sm7A15 GLN 100 HA 0.02 0.24 0.83 -0.75 4.36 4.70 1sm7A15 GLN 100 HB2 0.05 -0.00 -0.02 -0.04 2.15 2.13 1sm7A15 GLN 100 HB3 0.03 0.02 0.16 -0.04 2.02 2.19 1sm7A15 GLN 100 HG2 0.02 0.04 0.05 -0.04 2.40 2.47 1sm7A15 GLN 100 HG3 0.03 0.02 -0.02 -0.04 2.39 2.39 1sm7A15 GLN 100 HE21 0.02 0.02 0.15 -0.04 6.97 7.11 1sm7A15 GLN 100 HE22 0.01 -0.01 0.05 -0.04 7.69 7.71 1sm7A15 ILE 101 H -0.00 0.02 -0.48 -0.55 8.25 7.24 1sm7A15 ILE 101 HA 0.00 0.26 0.89 -0.75 4.18 4.58 1sm7A15 ILE 101 HB 0.00 0.08 -0.07 -0.04 1.89 1.86 1sm7A15 ILE 101 HG12 -0.01 0.00 -0.11 -0.04 1.49 1.33 1sm7A15 ILE 101 HG13 -0.01 -0.03 -0.41 -0.04 1.21 0.73 1sm7A15 ILE 101 HG23 -0.01 -0.09 -0.08 -0.04 0.93 0.71 1sm7A15 ILE 101 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.78 1sm7A15 GLY 102 H -0.01 -0.10 0.04 -0.55 8.43 7.81 1sm7A15 GLY 102 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 1sm7A15 GLY 102 HA3 -0.00 0.28 0.85 -0.51 4.01 4.63 1sm7A15 THR 103 H -0.02 -0.05 0.06 -0.55 8.28 7.72 1sm7A15 THR 103 HA -0.02 0.20 0.71 -0.75 4.39 4.52 1sm7A15 THR 103 HB -0.03 -0.04 0.05 -0.04 4.32 4.26 1sm7A15 THR 103 HG23 -0.04 -0.02 0.03 -0.04 1.22 1.14 1sm7A15 CYS 104 H -0.03 0.04 -0.18 -0.55 8.50 7.78 1sm7A15 CYS 104 HA -0.04 0.24 0.53 -0.75 4.58 4.55 1sm7A15 CYS 104 HB2 -0.07 0.15 0.01 -0.04 2.97 3.02 1sm7A15 CYS 104 HB3 -0.06 -0.21 -0.27 -0.04 2.97 2.38 1sm7A15 PRO 105 HA 0.05 0.09 0.75 -0.51 4.44 4.82 1sm7A15 PRO 105 HB2 0.04 0.11 0.06 -0.04 2.28 2.45 1sm7A15 PRO 105 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 1sm7A15 PRO 105 HG2 0.01 0.06 0.01 -0.04 2.03 2.06 1sm7A15 PRO 105 HG3 0.01 0.02 -0.05 -0.04 2.03 1.97 1sm7A15 PRO 105 HD2 -0.01 0.15 -0.08 -0.04 3.68 3.69 1sm7A15 PRO 105 HD3 -0.01 0.03 -0.48 -0.04 3.65 3.14 1sm7A15 PHE 106 H 0.16 0.26 0.12 -0.55 8.34 8.33 1sm7A15 PHE 106 HA -0.00 -0.11 0.36 -0.75 4.62 4.11 1sm7A15 PHE 106 HB2 -0.03 -0.02 0.23 -0.04 3.15 3.30 1sm7A15 PHE 106 HB3 -0.00 0.20 0.16 -0.04 3.06 3.38 1sm7A15 PHE 106 HD2 -0.03 0.06 -0.03 -0.04 7.28 7.24 1sm7A15 PHE 106 HE2 -0.11 -0.07 -0.11 -0.04 7.38 7.05 1sm7A15 PHE 106 HZ -0.61 -0.13 -0.09 -0.04 7.32 6.45 1sm7A15 ILE 107 H 0.07 -0.02 0.13 -0.55 8.25 7.88 1sm7A15 ILE 107 HA 0.11 0.16 0.43 -0.75 4.18 4.13 1sm7A15 ILE 107 HB 0.06 0.03 0.12 -0.04 1.89 2.06 1sm7A15 ILE 107 HG12 0.07 0.01 -0.03 -0.04 1.49 1.51 1sm7A15 ILE 107 HG13 0.07 0.07 0.11 -0.04 1.21 1.42 1sm7A15 ILE 107 HG23 0.22 -0.04 -0.15 -0.04 0.93 0.93 1sm7A15 ILE 107 HD13 0.02 0.02 0.00 -0.04 0.88 0.89 1sm7A15 ALA 108 H 0.11 0.14 -0.03 -0.55 8.40 8.07 1sm7A15 ALA 108 HA 0.08 0.25 0.84 -0.75 4.34 4.76 1sm7A15 ALA 108 HB3 0.05 0.03 0.04 -0.04 1.41 1.48 1sm7A15 ILE 109 H 0.18 0.16 -0.37 -0.55 8.25 7.67 1sm7A15 ILE 109 HA 0.09 0.06 0.13 -0.75 4.18 3.70 1sm7A15 ILE 109 HB 0.17 0.04 -0.14 -0.04 1.89 1.93 1sm7A15 ILE 109 HG12 0.12 0.02 -0.08 -0.04 1.49 1.52 1sm7A15 ILE 109 HG13 0.20 -0.07 -0.11 -0.04 1.21 1.19 1sm7A15 ILE 109 HG23 0.09 0.01 -0.05 -0.04 0.93 0.94 1sm7A15 ILE 109 HD13 0.53 0.00 -0.15 -0.04 0.88 1.22