============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 12.936 2.887 9.832 -99.200 -91.000 TRP 9 1.040 4.216 1.378 7.107 -99.200 -91.000 TRP6 9 1.020 2.186 2.672 6.967 -99.200 -91.000 PHE 10 1.000 2.439 6.499 6.942 -99.200 -91.000 PHE 11 1.000 7.865 4.154 0.869 -99.200 -91.000 HIS 28 0.900 13.089 -9.641 -0.683 -99.200 -91.000 PHE 32 1.000 3.945 -2.166 3.808 -99.200 -91.000 PHE 44 1.000 -4.219 8.433 3.298 -99.200 -91.000 PHE 50 1.000 -0.096 -12.813 -5.704 -99.200 -91.000 HIS 56 0.900 -1.532 -0.844 -6.764 -99.200 -91.000 PHE 57 1.000 -4.531 -5.945 -1.330 -99.200 -91.000 TYR 67 0.840 -8.059 5.636 7.538 -99.200 -91.000 PHE 68 1.000 -14.118 -3.113 5.077 -99.200 -91.000 TRP 70 1.040 -9.299 -6.861 1.002 -99.200 -91.000 TRP6 70 1.020 -10.313 -5.880 -0.953 -99.200 -91.000 PHE 74 1.000 -8.446 -2.708 8.766 -99.200 -91.000 TYR 83 0.840 -6.713 -8.088 11.886 -99.200 -91.000 HIS 84 0.900 -5.833 -7.269 7.319 -99.200 -91.000 PHE 96 1.000 6.254 -9.952 6.276 -99.200 -91.000 TYR 109 0.840 28.906 -4.247 9.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fhsA12 GLY 1 HA2 -0.02 -0.09 0.15 -0.51 4.01 3.54 1fhsA12 GLY 1 HA3 -0.03 0.03 0.06 -0.51 4.01 3.57 1fhsA12 ILE 2 H -0.03 0.06 0.06 -0.55 8.25 7.79 1fhsA12 ILE 2 HA -0.02 0.12 0.49 -0.75 4.18 4.03 1fhsA12 ILE 2 HB -0.02 -0.03 0.10 -0.04 1.89 1.90 1fhsA12 ILE 2 HG12 -0.02 0.01 -0.00 -0.04 1.49 1.43 1fhsA12 ILE 2 HG13 -0.02 0.04 -0.16 -0.04 1.21 1.03 1fhsA12 ILE 2 HG23 -0.04 0.01 0.04 -0.04 0.93 0.90 1fhsA12 ILE 2 HD13 -0.02 -0.00 0.06 -0.04 0.88 0.88 1fhsA12 GLU 3 H -0.05 -0.01 -0.10 -0.55 8.60 7.90 1fhsA12 GLU 3 HA -0.03 0.14 0.83 -0.75 4.29 4.48 1fhsA12 GLU 3 HB2 -0.10 -0.08 -0.01 -0.04 2.09 1.86 1fhsA12 GLU 3 HB3 -0.14 -0.03 0.06 -0.04 1.99 1.85 1fhsA12 GLU 3 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.18 1fhsA12 GLU 3 HG3 -0.17 -0.09 -0.10 -0.04 2.34 1.95 1fhsA12 MET 4 H -0.01 0.11 0.08 -0.55 8.47 8.11 1fhsA12 MET 4 HA -0.01 0.06 0.14 -0.75 4.52 3.96 1fhsA12 MET 4 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 1fhsA12 MET 4 HB3 0.00 0.08 0.00 -0.04 2.03 2.08 1fhsA12 MET 4 HG2 -0.01 -0.11 0.11 -0.04 2.63 2.58 1fhsA12 MET 4 HG3 -0.01 0.02 0.09 -0.04 2.56 2.63 1fhsA12 MET 4 HE3 0.00 -0.01 0.03 -0.04 2.10 2.07 1fhsA12 LYS 5 H -0.02 0.03 0.11 -0.55 8.42 7.99 1fhsA12 LYS 5 HA -0.03 0.07 0.30 -0.75 4.32 3.90 1fhsA12 LYS 5 HB2 -0.03 -0.01 0.13 -0.04 1.87 1.93 1fhsA12 LYS 5 HB3 -0.03 -0.01 0.12 -0.04 1.79 1.82 1fhsA12 LYS 5 HG2 -0.05 -0.03 -0.23 -0.04 1.46 1.11 1fhsA12 LYS 5 HG3 -0.04 0.00 0.04 -0.04 1.46 1.42 1fhsA12 LYS 5 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.56 1fhsA12 LYS 5 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 1fhsA12 LYS 5 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1fhsA12 LYS 5 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 1fhsA12 PRO 6 HA -0.07 -0.04 0.45 -0.51 4.44 4.26 1fhsA12 PRO 6 HB2 -0.19 0.05 -0.11 -0.04 2.28 2.00 1fhsA12 PRO 6 HB3 -0.12 -0.03 0.03 -0.04 2.02 1.86 1fhsA12 PRO 6 HG2 -0.04 0.07 -0.00 -0.04 2.03 2.02 1fhsA12 PRO 6 HG3 -0.05 0.00 0.01 -0.04 2.03 1.95 1fhsA12 PRO 6 HD2 -0.02 -0.04 -0.38 -0.04 3.68 3.20 1fhsA12 PRO 6 HD3 -0.03 0.03 0.06 -0.04 3.65 3.66 1fhsA12 HIS 7 H -0.01 0.04 0.22 -0.55 8.41 8.11 1fhsA12 HIS 7 HA -0.04 0.25 0.94 -0.75 4.63 5.03 1fhsA12 HIS 7 HB2 -0.04 0.12 -0.07 -0.04 3.26 3.23 1fhsA12 HIS 7 HB3 -0.06 -0.07 0.09 -0.04 3.20 3.12 1fhsA12 HIS 7 HD2 0.01 0.04 -0.01 -0.04 6.97 6.95 1fhsA12 HIS 7 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.67 1fhsA12 PRO 8 HA -0.37 0.10 0.28 -0.51 4.44 3.94 1fhsA12 PRO 8 HB2 -0.25 -0.22 0.22 -0.04 2.28 1.99 1fhsA12 PRO 8 HB3 -0.62 0.05 0.14 -0.04 2.02 1.54 1fhsA12 PRO 8 HG2 -0.20 0.03 0.11 -0.04 2.03 1.93 1fhsA12 PRO 8 HG3 -0.19 0.08 0.11 -0.04 2.03 1.98 1fhsA12 PRO 8 HD2 -0.13 0.03 0.20 -0.04 3.68 3.75 1fhsA12 PRO 8 HD3 -0.04 0.19 0.27 -0.04 3.65 4.03 1fhsA12 TRP 9 H -0.70 -0.03 0.10 -0.55 7.97 6.79 1fhsA12 TRP 9 HA -0.10 0.30 0.51 -0.75 4.62 4.57 1fhsA12 TRP 9 HB2 -0.11 -0.03 0.11 -0.04 3.23 3.16 1fhsA12 TRP 9 HB3 -0.17 0.22 -0.09 -0.04 3.23 3.15 1fhsA12 TRP 9 HD1 0.12 0.13 -0.19 -0.04 7.22 7.23 1fhsA12 TRP 9 HE1 0.02 0.02 -0.10 -0.04 10.20 10.09 1fhsA12 TRP 9 HE3 -0.74 -0.01 -0.52 -0.04 7.59 6.27 1fhsA12 TRP 9 HZ2 -0.11 -0.07 -0.12 -0.04 7.44 7.10 1fhsA12 TRP 9 HZ3 -1.32 -0.01 -0.10 -0.04 7.13 5.67 1fhsA12 TRP 9 HH2 -0.26 -0.17 -0.16 -0.04 7.19 6.55 1fhsA12 PHE 10 H -0.12 0.04 0.05 -0.55 8.34 7.75 1fhsA12 PHE 10 HA 0.24 0.18 0.93 -0.75 4.62 5.22 1fhsA12 PHE 10 HB2 -0.28 0.01 0.16 -0.04 3.15 3.00 1fhsA12 PHE 10 HB3 -0.13 0.04 0.01 -0.04 3.06 2.94 1fhsA12 PHE 10 HD2 -0.42 -0.01 0.04 -0.04 7.28 6.85 1fhsA12 PHE 10 HE2 -0.67 -0.00 -0.01 -0.04 7.38 6.66 1fhsA12 PHE 10 HZ -0.49 -0.07 -0.02 -0.04 7.32 6.70 1fhsA12 PHE 11 H 0.39 0.39 0.13 -0.55 8.34 8.70 1fhsA12 PHE 11 HA 0.08 0.25 1.01 -0.75 4.62 5.21 1fhsA12 PHE 11 HB2 0.06 -0.06 0.04 -0.04 3.15 3.16 1fhsA12 PHE 11 HB3 0.05 -0.00 -0.07 -0.04 3.06 3.00 1fhsA12 PHE 11 HD2 0.05 0.01 -0.13 -0.04 7.28 7.17 1fhsA12 PHE 11 HE2 -0.02 0.06 -0.09 -0.04 7.38 7.29 1fhsA12 PHE 11 HZ -0.04 0.15 -0.18 -0.04 7.32 7.21 1fhsA12 GLY 12 H 0.09 0.37 0.08 -0.55 8.43 8.43 1fhsA12 GLY 12 HA2 0.14 -0.14 0.73 -0.51 4.01 4.24 1fhsA12 GLY 12 HA3 0.13 -0.02 0.38 -0.51 4.01 3.99 1fhsA12 LYS 13 H 0.06 0.15 0.07 -0.55 8.42 8.15 1fhsA12 LYS 13 HA 0.11 -0.00 0.47 -0.75 4.32 4.14 1fhsA12 LYS 13 HB2 0.07 0.03 -0.07 -0.04 1.87 1.86 1fhsA12 LYS 13 HB3 0.08 0.10 -0.01 -0.04 1.79 1.92 1fhsA12 LYS 13 HG2 0.05 0.01 0.18 -0.04 1.46 1.66 1fhsA12 LYS 13 HG3 0.05 -0.04 0.16 -0.04 1.46 1.60 1fhsA12 LYS 13 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 1fhsA12 LYS 13 HD3 0.04 -0.05 0.03 -0.04 1.68 1.66 1fhsA12 LYS 13 HE2 0.04 -0.05 0.05 -0.04 2.99 2.99 1fhsA12 LYS 13 HE3 0.04 -0.01 0.06 -0.04 2.99 3.04 1fhsA12 ILE 14 H 0.12 0.19 0.16 -0.55 8.25 8.17 1fhsA12 ILE 14 HA 0.07 0.25 0.73 -0.75 4.18 4.48 1fhsA12 ILE 14 HB 0.14 -0.00 -0.22 -0.04 1.89 1.77 1fhsA12 ILE 14 HG12 0.05 0.02 -0.20 -0.04 1.49 1.32 1fhsA12 ILE 14 HG13 0.05 -0.04 -0.25 -0.04 1.21 0.93 1fhsA12 ILE 14 HG23 0.11 0.00 -0.04 -0.04 0.93 0.96 1fhsA12 ILE 14 HD13 0.07 0.02 -0.09 -0.04 0.88 0.84 1fhsA12 PRO 15 HA 0.03 0.05 0.39 -0.51 4.44 4.41 1fhsA12 PRO 15 HB2 0.02 -0.28 0.18 -0.04 2.28 2.16 1fhsA12 PRO 15 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 1fhsA12 PRO 15 HG2 0.03 0.06 0.11 -0.04 2.03 2.19 1fhsA12 PRO 15 HG3 0.03 0.12 0.11 -0.04 2.03 2.24 1fhsA12 PRO 15 HD2 0.04 0.07 0.19 -0.04 3.68 3.94 1fhsA12 PRO 15 HD3 0.05 0.42 0.30 -0.04 3.65 4.37 1fhsA12 ARG 16 H 0.02 0.18 0.20 -0.55 8.46 8.31 1fhsA12 ARG 16 HA 0.01 0.13 0.32 -0.75 4.34 4.05 1fhsA12 ARG 16 HB2 -0.01 0.04 0.15 -0.04 1.90 2.03 1fhsA12 ARG 16 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.78 1fhsA12 ARG 16 HG2 -0.10 0.02 -0.16 -0.04 1.67 1.39 1fhsA12 ARG 16 HG3 -0.14 0.02 0.04 -0.04 1.67 1.55 1fhsA12 ARG 16 HD2 -0.07 -0.00 -0.01 -0.04 3.22 3.11 1fhsA12 ARG 16 HD3 -0.06 -0.00 -0.03 -0.04 3.22 3.09 1fhsA12 ALA 17 H 0.01 -0.01 -0.53 -0.55 8.40 7.32 1fhsA12 ALA 17 HA 0.01 0.13 0.47 -0.75 4.34 4.20 1fhsA12 ALA 17 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 1fhsA12 LYS 18 H 0.02 -0.00 -0.05 -0.55 8.42 7.83 1fhsA12 LYS 18 HA 0.01 0.00 0.30 -0.75 4.32 3.88 1fhsA12 LYS 18 HB2 0.02 -0.04 0.14 -0.04 1.87 1.96 1fhsA12 LYS 18 HB3 0.03 0.07 0.03 -0.04 1.79 1.88 1fhsA12 LYS 18 HG2 0.03 0.04 -0.03 -0.04 1.46 1.46 1fhsA12 LYS 18 HG3 0.01 0.00 -0.18 -0.04 1.46 1.25 1fhsA12 LYS 18 HD2 0.01 -0.07 0.10 -0.04 1.69 1.68 1fhsA12 LYS 18 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1fhsA12 LYS 18 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 1fhsA12 LYS 18 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1fhsA12 ALA 19 H 0.03 0.68 -0.62 -0.55 8.40 7.94 1fhsA12 ALA 19 HA -0.01 -0.01 0.22 -0.75 4.34 3.79 1fhsA12 ALA 19 HB3 0.07 0.06 -0.05 -0.04 1.41 1.45 1fhsA12 GLU 20 H 0.06 0.43 -0.05 -0.55 8.60 8.50 1fhsA12 GLU 20 HA 0.07 -0.02 0.28 -0.75 4.29 3.86 1fhsA12 GLU 20 HB2 0.04 0.10 0.17 -0.04 2.09 2.36 1fhsA12 GLU 20 HB3 0.05 -0.07 0.04 -0.04 1.99 1.97 1fhsA12 GLU 20 HG2 0.24 -0.02 0.07 -0.04 2.34 2.58 1fhsA12 GLU 20 HG3 0.07 0.28 0.20 -0.04 2.34 2.85 1fhsA12 GLU 21 H 0.02 0.53 -0.49 -0.55 8.60 8.11 1fhsA12 GLU 21 HA 0.00 0.02 0.27 -0.75 4.29 3.83 1fhsA12 GLU 21 HB2 0.00 -0.01 0.23 -0.04 2.09 2.28 1fhsA12 GLU 21 HB3 0.00 -0.01 0.02 -0.04 1.99 1.95 1fhsA12 GLU 21 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.21 1fhsA12 GLU 21 HG3 0.01 0.21 -0.28 -0.04 2.34 2.25 1fhsA12 MET 22 H -0.01 0.42 0.16 -0.55 8.47 8.49 1fhsA12 MET 22 HA -0.02 0.01 0.30 -0.75 4.52 4.05 1fhsA12 MET 22 HB2 -0.05 0.01 0.01 -0.04 2.15 2.08 1fhsA12 MET 22 HB3 -0.02 -0.05 0.10 -0.04 2.03 2.02 1fhsA12 MET 22 HG2 -0.04 0.28 0.04 -0.04 2.63 2.87 1fhsA12 MET 22 HG3 -0.10 0.05 -0.16 -0.04 2.56 2.31 1fhsA12 MET 22 HE3 -0.11 -0.02 -0.16 -0.04 2.10 1.77 1fhsA12 LEU 23 H -0.05 0.65 -0.36 -0.55 8.37 8.07 1fhsA12 LEU 23 HA -0.10 -0.02 0.25 -0.75 4.35 3.72 1fhsA12 LEU 23 HB2 -0.09 -0.10 -0.09 -0.04 1.64 1.32 1fhsA12 LEU 23 HB3 -0.04 0.09 -0.17 -0.04 1.64 1.48 1fhsA12 LEU 23 HG -0.07 -0.02 -0.30 -0.04 1.64 1.20 1fhsA12 LEU 23 HD13 -0.13 0.03 -0.25 -0.04 0.93 0.54 1fhsA12 LEU 23 HD23 -0.12 -0.02 -0.32 -0.04 0.89 0.39 1fhsA12 SER 24 H -0.02 0.55 -0.31 -0.55 8.46 8.13 1fhsA12 SER 24 HA -0.03 -0.06 0.50 -0.75 4.49 4.15 1fhsA12 SER 24 HB2 -0.01 0.05 0.19 -0.04 3.95 4.14 1fhsA12 SER 24 HB3 -0.01 0.07 0.20 -0.04 3.93 4.15 1fhsA12 LYS 25 H -0.02 0.45 -0.30 -0.55 8.42 7.99 1fhsA12 LYS 25 HA -0.02 0.02 0.38 -0.75 4.32 3.95 1fhsA12 LYS 25 HB2 -0.02 0.15 0.15 -0.04 1.87 2.11 1fhsA12 LYS 25 HB3 -0.01 -0.08 0.15 -0.04 1.79 1.80 1fhsA12 LYS 25 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.30 1fhsA12 LYS 25 HG3 -0.02 0.28 -0.06 -0.04 1.46 1.62 1fhsA12 LYS 25 HD2 -0.01 -0.08 -0.14 -0.04 1.69 1.42 1fhsA12 LYS 25 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 1fhsA12 LYS 25 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1fhsA12 LYS 25 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1fhsA12 GLN 26 H -0.03 0.49 -1.24 -0.55 8.47 7.15 1fhsA12 GLN 26 HA 0.01 0.13 0.93 -0.75 4.36 4.68 1fhsA12 GLN 26 HB2 -0.01 0.11 0.13 -0.04 2.15 2.35 1fhsA12 GLN 26 HB3 0.04 -0.16 0.05 -0.04 2.02 1.92 1fhsA12 GLN 26 HG2 -0.04 0.16 -0.15 -0.04 2.40 2.33 1fhsA12 GLN 26 HG3 -0.05 -0.12 0.03 -0.04 2.39 2.22 1fhsA12 GLN 26 HE21 -0.00 -0.05 -0.05 -0.04 6.97 6.82 1fhsA12 GLN 26 HE22 -0.01 0.30 -0.28 -0.04 7.69 7.66 1fhsA12 ARG 27 H 0.05 0.20 0.09 -0.55 8.46 8.24 1fhsA12 ARG 27 HA -0.14 0.23 0.79 -0.75 4.34 4.46 1fhsA12 ARG 27 HB2 -0.14 0.01 0.12 -0.04 1.90 1.85 1fhsA12 ARG 27 HB3 -0.30 -0.01 0.21 -0.04 1.80 1.66 1fhsA12 ARG 27 HG2 -0.06 -0.02 0.00 -0.04 1.67 1.55 1fhsA12 ARG 27 HG3 -0.08 0.03 -0.10 -0.04 1.67 1.48 1fhsA12 ARG 27 HD2 -0.02 0.00 -0.09 -0.04 3.22 3.08 1fhsA12 ARG 27 HD3 -0.02 0.00 -0.27 -0.04 3.22 2.89 1fhsA12 HIS 28 H 0.01 0.17 -0.69 -0.55 8.41 7.35 1fhsA12 HIS 28 HA -0.01 0.12 0.62 -0.75 4.63 4.60 1fhsA12 HIS 28 HB2 0.02 -0.08 0.03 -0.04 3.26 3.19 1fhsA12 HIS 28 HB3 0.02 0.06 -0.03 -0.04 3.20 3.20 1fhsA12 HIS 28 HD2 -0.03 -0.03 0.05 -0.04 6.97 6.91 1fhsA12 HIS 28 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 1fhsA12 ASP 29 H -0.00 0.14 0.08 -0.55 8.40 8.07 1fhsA12 ASP 29 HA 0.03 0.17 0.59 -0.75 4.63 4.67 1fhsA12 ASP 29 HB2 -0.02 0.05 0.23 -0.04 2.71 2.92 1fhsA12 ASP 29 HB3 -0.08 -0.07 0.21 -0.04 2.70 2.72 1fhsA12 GLY 30 H 0.10 0.14 0.53 -0.55 8.43 8.66 1fhsA12 GLY 30 HA2 0.18 -0.12 0.51 -0.51 4.01 4.06 1fhsA12 GLY 30 HA3 0.26 0.14 0.78 -0.51 4.01 4.69 1fhsA12 ALA 31 H 0.12 0.51 0.36 -0.55 8.40 8.85 1fhsA12 ALA 31 HA 0.05 -0.03 0.55 -0.75 4.34 4.16 1fhsA12 ALA 31 HB3 -0.02 0.00 0.19 -0.04 1.41 1.54 1fhsA12 PHE 32 H -0.40 0.30 0.43 -0.55 8.34 8.12 1fhsA12 PHE 32 HA -0.15 0.23 1.00 -0.75 4.62 4.96 1fhsA12 PHE 32 HB2 -0.21 -0.04 0.20 -0.04 3.15 3.07 1fhsA12 PHE 32 HB3 -0.15 0.10 0.01 -0.04 3.06 2.98 1fhsA12 PHE 32 HD2 -0.26 -0.10 -0.09 -0.04 7.28 6.79 1fhsA12 PHE 32 HE2 -0.89 -0.02 -0.50 -0.04 7.38 5.93 1fhsA12 PHE 32 HZ -0.53 -0.05 -0.19 -0.04 7.32 6.50 1fhsA12 LEU 33 H 0.08 0.33 0.34 -0.55 8.37 8.57 1fhsA12 LEU 33 HA 0.11 0.18 0.35 -0.75 4.35 4.23 1fhsA12 LEU 33 HB2 0.12 -0.04 0.06 -0.04 1.64 1.74 1fhsA12 LEU 33 HB3 -0.59 0.19 0.09 -0.04 1.64 1.29 1fhsA12 LEU 33 HG -0.11 -0.05 -0.12 -0.04 1.64 1.32 1fhsA12 LEU 33 HD13 0.07 -0.01 -0.22 -0.04 0.93 0.73 1fhsA12 LEU 33 HD23 -0.33 0.00 -0.14 -0.04 0.89 0.38 1fhsA12 ILE 34 H 0.31 0.41 0.24 -0.55 8.25 8.67 1fhsA12 ILE 34 HA 0.10 0.53 1.28 -0.75 4.18 5.34 1fhsA12 ILE 34 HB 0.09 -0.04 0.13 -0.04 1.89 2.03 1fhsA12 ILE 34 HG12 -0.12 0.06 -0.21 -0.04 1.49 1.18 1fhsA12 ILE 34 HG13 -0.26 -0.00 -0.20 -0.04 1.21 0.71 1fhsA12 ILE 34 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.71 1fhsA12 ILE 34 HD13 -0.44 -0.01 -0.11 -0.04 0.88 0.27 1fhsA12 ARG 35 H 0.16 0.31 0.22 -0.55 8.46 8.60 1fhsA12 ARG 35 HA 0.21 0.40 0.70 -0.75 4.34 4.90 1fhsA12 ARG 35 HB2 0.13 0.04 0.12 -0.04 1.90 2.15 1fhsA12 ARG 35 HB3 0.13 0.00 0.05 -0.04 1.80 1.95 1fhsA12 ARG 35 HG2 0.14 -0.01 0.22 -0.04 1.67 1.98 1fhsA12 ARG 35 HG3 0.13 -0.02 0.00 -0.04 1.67 1.74 1fhsA12 ARG 35 HD2 0.06 0.06 -0.01 -0.04 3.22 3.29 1fhsA12 ARG 35 HD3 0.09 0.03 -0.00 -0.04 3.22 3.30 1fhsA12 GLU 36 H 0.19 0.19 0.18 -0.55 8.60 8.62 1fhsA12 GLU 36 HA 0.36 0.05 0.39 -0.75 4.29 4.33 1fhsA12 GLU 36 HB2 0.15 0.00 0.03 -0.04 2.09 2.23 1fhsA12 GLU 36 HB3 0.14 -0.16 0.10 -0.04 1.99 2.02 1fhsA12 GLU 36 HG2 0.17 0.26 -0.18 -0.04 2.34 2.56 1fhsA12 GLU 36 HG3 0.25 -0.03 0.04 -0.04 2.34 2.55 1fhsA12 SER 37 H 0.41 0.11 0.22 -0.55 8.46 8.65 1fhsA12 SER 37 HA 0.11 -0.03 0.42 -0.75 4.49 4.23 1fhsA12 SER 37 HB2 0.07 0.23 0.25 -0.04 3.95 4.46 1fhsA12 SER 37 HB3 0.01 -0.20 -0.00 -0.04 3.93 3.70 1fhsA12 GLU 38 H 0.07 0.07 0.17 -0.55 8.60 8.36 1fhsA12 GLU 38 HA 0.06 0.09 0.39 -0.75 4.29 4.07 1fhsA12 GLU 38 HB2 0.04 0.01 0.12 -0.04 2.09 2.22 1fhsA12 GLU 38 HB3 0.03 -0.18 0.18 -0.04 1.99 1.98 1fhsA12 GLU 38 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.29 1fhsA12 GLU 38 HG3 0.03 0.06 -0.19 -0.04 2.34 2.20 1fhsA12 SER 39 H 0.03 0.06 -0.08 -0.55 8.46 7.92 1fhsA12 SER 39 HA 0.02 0.32 0.92 -0.75 4.49 5.00 1fhsA12 SER 39 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 1fhsA12 SER 39 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 1fhsA12 ALA 40 H 0.02 0.40 -0.32 -0.55 8.40 7.95 1fhsA12 ALA 40 HA -0.01 0.19 0.66 -0.75 4.34 4.42 1fhsA12 ALA 40 HB3 -0.02 -0.01 -0.13 -0.04 1.41 1.21 1fhsA12 PRO 41 HA -0.02 0.11 0.31 -0.51 4.44 4.32 1fhsA12 PRO 41 HB2 -0.08 -0.10 0.14 -0.04 2.28 2.20 1fhsA12 PRO 41 HB3 -0.04 0.07 0.13 -0.04 2.02 2.14 1fhsA12 PRO 41 HG2 -0.04 0.05 0.06 -0.04 2.03 2.07 1fhsA12 PRO 41 HG3 -0.02 0.08 0.07 -0.04 2.03 2.11 1fhsA12 PRO 41 HD2 -0.04 0.10 0.13 -0.04 3.68 3.84 1fhsA12 PRO 41 HD3 -0.02 0.19 0.16 -0.04 3.65 3.94 1fhsA12 GLY 42 H -0.13 0.13 0.01 -0.55 8.43 7.89 1fhsA12 GLY 42 HA2 -0.50 0.27 0.85 -0.51 4.01 4.11 1fhsA12 GLY 42 HA3 -0.26 -0.01 0.35 -0.51 4.01 3.58 1fhsA12 ASP 43 H -0.37 0.38 -0.47 -0.55 8.40 7.39 1fhsA12 ASP 43 HA -0.23 0.19 0.86 -0.75 4.63 4.70 1fhsA12 ASP 43 HB2 -0.07 -0.03 0.01 -0.04 2.71 2.59 1fhsA12 ASP 43 HB3 -0.05 0.03 -0.09 -0.04 2.70 2.55 1fhsA12 PHE 44 H -0.03 0.35 0.09 -0.55 8.34 8.20 1fhsA12 PHE 44 HA 0.09 0.30 1.02 -0.75 4.62 5.27 1fhsA12 PHE 44 HB2 0.09 0.09 0.11 -0.04 3.15 3.40 1fhsA12 PHE 44 HB3 0.07 -0.02 -0.06 -0.04 3.06 3.01 1fhsA12 PHE 44 HD2 0.15 0.15 -0.07 -0.04 7.28 7.47 1fhsA12 PHE 44 HE2 0.19 -0.05 -0.02 -0.04 7.38 7.46 1fhsA12 PHE 44 HZ 0.12 0.03 -0.03 -0.04 7.32 7.41 1fhsA12 SER 45 H 0.22 0.28 0.16 -0.55 8.46 8.58 1fhsA12 SER 45 HA 0.08 0.13 1.15 -0.75 4.49 5.09 1fhsA12 SER 45 HB2 0.10 0.00 -0.18 -0.04 3.95 3.83 1fhsA12 SER 45 HB3 0.07 -0.01 -0.14 -0.04 3.93 3.81 1fhsA12 LEU 46 H 0.02 0.79 0.27 -0.55 8.37 8.91 1fhsA12 LEU 46 HA -0.04 0.20 0.91 -0.75 4.35 4.67 1fhsA12 LEU 46 HB2 -0.16 -0.03 0.07 -0.04 1.64 1.47 1fhsA12 LEU 46 HB3 -0.00 -0.01 0.17 -0.04 1.64 1.76 1fhsA12 LEU 46 HG -0.32 -0.05 -0.08 -0.04 1.64 1.15 1fhsA12 LEU 46 HD13 -0.47 -0.00 -0.12 -0.04 0.93 0.29 1fhsA12 LEU 46 HD23 -0.17 0.06 -0.30 -0.04 0.89 0.43 1fhsA12 SER 47 H -0.00 0.64 0.41 -0.55 8.46 8.96 1fhsA12 SER 47 HA -0.38 0.23 0.99 -0.75 4.49 4.58 1fhsA12 SER 47 HB2 -0.25 0.05 0.01 -0.04 3.95 3.71 1fhsA12 SER 47 HB3 0.11 -0.07 0.05 -0.04 3.93 3.98 1fhsA12 VAL 48 H -0.45 0.78 0.31 -0.55 8.24 8.32 1fhsA12 VAL 48 HA -0.04 0.53 0.88 -0.75 4.13 4.74 1fhsA12 VAL 48 HB -0.27 -0.12 -0.09 -0.04 2.12 1.60 1fhsA12 VAL 48 HG13 0.09 0.01 -0.25 -0.04 0.97 0.77 1fhsA12 VAL 48 HG23 -0.07 0.01 -0.42 -0.04 0.95 0.42 1fhsA12 LYS 49 H 0.00 0.51 0.15 -0.55 8.42 8.53 1fhsA12 LYS 49 HA -0.03 0.07 0.82 -0.75 4.32 4.43 1fhsA12 LYS 49 HB2 -0.03 0.22 0.10 -0.04 1.87 2.12 1fhsA12 LYS 49 HB3 0.01 -0.16 0.27 -0.04 1.79 1.88 1fhsA12 LYS 49 HG2 -0.03 -0.15 -0.24 -0.04 1.46 1.00 1fhsA12 LYS 49 HG3 -0.02 0.01 -0.07 -0.04 1.46 1.33 1fhsA12 LYS 49 HD2 -0.03 0.12 0.20 -0.04 1.69 1.95 1fhsA12 LYS 49 HD3 -0.02 -0.15 0.01 -0.04 1.68 1.48 1fhsA12 LYS 49 HE2 -0.04 0.25 0.20 -0.04 2.99 3.36 1fhsA12 LYS 49 HE3 -0.06 -0.22 0.01 -0.04 2.99 2.69 1fhsA12 PHE 50 H 0.09 0.41 0.40 -0.55 8.34 8.69 1fhsA12 PHE 50 HA -0.00 0.08 1.03 -0.75 4.62 4.98 1fhsA12 PHE 50 HB2 -0.01 -0.03 -0.11 -0.04 3.15 2.96 1fhsA12 PHE 50 HB3 -0.03 -0.01 0.15 -0.04 3.06 3.13 1fhsA12 PHE 50 HD2 0.02 0.07 -0.06 -0.04 7.28 7.27 1fhsA12 PHE 50 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 1fhsA12 PHE 50 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.22 1fhsA12 GLY 51 H -0.43 0.11 0.10 -0.55 8.43 7.66 1fhsA12 GLY 51 HA2 -0.13 0.01 0.33 -0.51 4.01 3.71 1fhsA12 GLY 51 HA3 -0.32 0.04 0.34 -0.51 4.01 3.56 1fhsA12 ASN 52 H -0.05 0.12 0.09 -0.55 8.53 8.15 1fhsA12 ASN 52 HA 0.02 -0.02 0.44 -0.75 4.76 4.44 1fhsA12 ASN 52 HB2 0.16 0.21 0.34 -0.04 2.88 3.55 1fhsA12 ASN 52 HB3 0.08 -0.09 0.10 -0.04 2.79 2.84 1fhsA12 ASN 52 HD21 0.26 -0.02 0.07 -0.04 7.03 7.30 1fhsA12 ASN 52 HD22 0.23 -0.10 -0.01 -0.04 7.74 7.81 1fhsA12 ASP 53 H 0.07 0.71 -0.39 -0.55 8.40 8.25 1fhsA12 ASP 53 HA 0.02 0.04 0.29 -0.75 4.63 4.23 1fhsA12 ASP 53 HB2 0.04 -0.17 0.21 -0.04 2.71 2.75 1fhsA12 ASP 53 HB3 0.04 0.24 0.03 -0.04 2.70 2.98 1fhsA12 VAL 54 H 0.04 0.12 0.14 -0.55 8.24 7.98 1fhsA12 VAL 54 HA -0.06 0.13 0.99 -0.75 4.13 4.44 1fhsA12 VAL 54 HB 0.08 -0.07 0.16 -0.04 2.12 2.24 1fhsA12 VAL 54 HG13 -0.31 0.01 -0.22 -0.04 0.97 0.40 1fhsA12 VAL 54 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 1fhsA12 GLN 55 H -0.19 0.71 0.46 -0.55 8.47 8.91 1fhsA12 GLN 55 HA -0.11 0.15 0.86 -0.75 4.36 4.50 1fhsA12 GLN 55 HB2 -0.08 0.04 0.07 -0.04 2.15 2.13 1fhsA12 GLN 55 HB3 -0.28 0.06 0.12 -0.04 2.02 1.87 1fhsA12 GLN 55 HG2 -0.89 0.05 -0.12 -0.04 2.40 1.41 1fhsA12 GLN 55 HG3 -0.07 -0.03 0.13 -0.04 2.39 2.38 1fhsA12 GLN 55 HE21 0.10 -0.11 0.01 -0.04 6.97 6.93 1fhsA12 GLN 55 HE22 0.29 0.03 0.02 -0.04 7.69 8.00 1fhsA12 HIS 56 H -0.14 0.21 0.22 -0.55 8.41 8.15 1fhsA12 HIS 56 HA -0.33 0.30 0.96 -0.75 4.63 4.80 1fhsA12 HIS 56 HB2 -0.02 -0.01 -0.00 -0.04 3.26 3.19 1fhsA12 HIS 56 HB3 -0.04 -0.07 -0.12 -0.04 3.20 2.92 1fhsA12 HIS 56 HD2 -0.03 0.05 -0.14 -0.04 6.97 6.80 1fhsA12 HIS 56 HE1 -0.03 -0.04 -0.11 -0.04 7.75 7.53 1fhsA12 PHE 57 H -0.06 0.56 0.13 -0.55 8.34 8.42 1fhsA12 PHE 57 HA 0.06 0.19 1.04 -0.75 4.62 5.15 1fhsA12 PHE 57 HB2 -0.15 -0.04 0.19 -0.04 3.15 3.10 1fhsA12 PHE 57 HB3 -0.31 0.07 0.01 -0.04 3.06 2.78 1fhsA12 PHE 57 HD2 0.19 0.10 -0.03 -0.04 7.28 7.49 1fhsA12 PHE 57 HE2 0.06 -0.02 -0.13 -0.04 7.38 7.25 1fhsA12 PHE 57 HZ -0.03 -0.08 -0.13 -0.04 7.32 7.04 1fhsA12 LYS 58 H 0.08 0.20 0.05 -0.55 8.42 8.21 1fhsA12 LYS 58 HA 0.03 -0.04 0.49 -0.75 4.32 4.05 1fhsA12 LYS 58 HB2 -0.04 0.05 0.21 -0.04 1.87 2.05 1fhsA12 LYS 58 HB3 -0.00 0.00 -0.00 -0.04 1.79 1.74 1fhsA12 LYS 58 HG2 0.07 -0.03 0.01 -0.04 1.46 1.47 1fhsA12 LYS 58 HG3 0.04 0.03 0.02 -0.04 1.46 1.51 1fhsA12 LYS 58 HD2 0.02 0.00 -0.08 -0.04 1.69 1.59 1fhsA12 LYS 58 HD3 0.04 -0.03 -0.11 -0.04 1.68 1.53 1fhsA12 LYS 58 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.85 1fhsA12 LYS 58 HE3 0.01 0.00 -0.07 -0.04 2.99 2.90 1fhsA12 VAL 59 H 0.03 0.40 0.65 -0.55 8.24 8.77 1fhsA12 VAL 59 HA -0.11 0.34 0.97 -0.75 4.13 4.58 1fhsA12 VAL 59 HB 0.13 0.06 0.30 -0.04 2.12 2.57 1fhsA12 VAL 59 HG13 0.01 -0.05 0.02 -0.04 0.97 0.92 1fhsA12 VAL 59 HG23 -0.17 -0.01 0.06 -0.04 0.95 0.79 1fhsA12 LEU 60 H 0.00 0.59 0.13 -0.55 8.37 8.54 1fhsA12 LEU 60 HA 0.04 0.03 0.47 -0.75 4.35 4.13 1fhsA12 LEU 60 HB2 0.03 0.07 0.01 -0.04 1.64 1.71 1fhsA12 LEU 60 HB3 -0.00 0.02 0.11 -0.04 1.64 1.72 1fhsA12 LEU 60 HG -0.02 0.14 -0.08 -0.04 1.64 1.64 1fhsA12 LEU 60 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1fhsA12 LEU 60 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.71 1fhsA12 ARG 61 H -0.03 0.10 0.11 -0.55 8.46 8.08 1fhsA12 ARG 61 HA 0.01 0.37 0.56 -0.75 4.34 4.52 1fhsA12 ARG 61 HB2 -0.24 -0.24 -0.09 -0.04 1.90 1.28 1fhsA12 ARG 61 HB3 -0.35 0.03 -0.40 -0.04 1.80 1.05 1fhsA12 ARG 61 HG2 -0.14 0.03 -0.04 -0.04 1.67 1.48 1fhsA12 ARG 61 HG3 -0.15 -0.03 -0.08 -0.04 1.67 1.37 1fhsA12 ARG 61 HD2 -0.59 0.06 -0.04 -0.04 3.22 2.61 1fhsA12 ARG 61 HD3 -0.21 -0.01 0.00 -0.04 3.22 2.96 1fhsA12 ASP 62 H -0.12 0.03 0.12 -0.55 8.40 7.89 1fhsA12 ASP 62 HA -0.07 -0.08 0.45 -0.75 4.63 4.18 1fhsA12 ASP 62 HB2 -0.07 -0.03 -0.08 -0.04 2.71 2.48 1fhsA12 ASP 62 HB3 -0.06 0.27 -0.15 -0.04 2.70 2.71 1fhsA12 GLY 63 H -0.05 0.10 0.14 -0.55 8.43 8.07 1fhsA12 GLY 63 HA2 -0.05 0.01 0.30 -0.51 4.01 3.76 1fhsA12 GLY 63 HA3 -0.06 0.09 0.32 -0.51 4.01 3.85 1fhsA12 ALA 64 H -0.06 -0.35 -0.66 -0.55 8.40 6.78 1fhsA12 ALA 64 HA -0.13 0.18 0.61 -0.75 4.34 4.24 1fhsA12 ALA 64 HB3 -0.14 0.04 -0.33 -0.04 1.41 0.94 1fhsA12 GLY 65 H -0.04 -0.16 -0.07 -0.55 8.43 7.62 1fhsA12 GLY 65 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 1fhsA12 GLY 65 HA3 0.00 0.31 0.97 -0.51 4.01 4.78 1fhsA12 LYS 66 H -0.04 -0.11 0.16 -0.55 8.42 7.87 1fhsA12 LYS 66 HA -0.15 -0.03 0.37 -0.75 4.32 3.75 1fhsA12 LYS 66 HB2 0.12 0.27 0.39 -0.04 1.87 2.61 1fhsA12 LYS 66 HB3 0.09 -0.04 0.27 -0.04 1.79 2.07 1fhsA12 LYS 66 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 1fhsA12 LYS 66 HG3 0.02 -0.10 -0.78 -0.04 1.46 0.56 1fhsA12 LYS 66 HD2 0.12 -0.05 -0.02 -0.04 1.69 1.70 1fhsA12 LYS 66 HD3 0.05 -0.00 -0.06 -0.04 1.68 1.62 1fhsA12 LYS 66 HE2 0.05 -0.04 -0.09 -0.04 2.99 2.88 1fhsA12 LYS 66 HE3 0.03 0.06 -0.13 -0.04 2.99 2.91 1fhsA12 TYR 67 H 0.18 0.28 0.27 -0.55 8.29 8.47 1fhsA12 TYR 67 HA 0.13 0.32 0.56 -0.75 4.56 4.82 1fhsA12 TYR 67 HB2 0.21 -0.04 0.08 -0.04 3.06 3.27 1fhsA12 TYR 67 HB3 0.08 0.07 0.02 -0.04 2.98 3.11 1fhsA12 TYR 67 HD2 0.15 0.29 0.03 -0.04 7.15 7.57 1fhsA12 TYR 67 HE2 0.22 0.04 -0.03 -0.04 6.85 7.05 1fhsA12 PHE 68 H 0.29 0.66 0.28 -0.55 8.34 9.02 1fhsA12 PHE 68 HA 0.45 0.14 0.70 -0.75 4.62 5.16 1fhsA12 PHE 68 HB2 0.06 0.03 -0.49 -0.04 3.15 2.71 1fhsA12 PHE 68 HB3 0.00 0.02 -0.22 -0.04 3.06 2.82 1fhsA12 PHE 68 HD2 -0.06 0.02 -0.63 -0.04 7.28 6.57 1fhsA12 PHE 68 HE2 0.04 0.18 -0.61 -0.04 7.38 6.95 1fhsA12 PHE 68 HZ 0.08 0.23 -0.71 -0.04 7.32 6.88 1fhsA12 LEU 69 H -1.20 0.25 0.11 -0.55 8.37 6.98 1fhsA12 LEU 69 HA -0.71 0.29 0.98 -0.75 4.35 4.15 1fhsA12 LEU 69 HB2 -0.80 -0.01 -0.13 -0.04 1.64 0.66 1fhsA12 LEU 69 HB3 -0.35 -0.20 0.17 -0.04 1.64 1.22 1fhsA12 LEU 69 HG -1.08 0.03 -0.18 -0.04 1.64 0.37 1fhsA12 LEU 69 HD13 -0.66 0.01 -0.07 -0.04 0.93 0.17 1fhsA12 LEU 69 HD23 -1.11 0.01 -0.05 -0.04 0.89 -0.31 1fhsA12 TRP 70 H -0.70 -0.14 0.23 -0.55 7.97 6.81 1fhsA12 TRP 70 HA 0.12 0.23 0.76 -0.75 4.62 4.97 1fhsA12 TRP 70 HB2 -0.20 -0.04 0.03 -0.04 3.23 2.98 1fhsA12 TRP 70 HB3 -0.08 0.01 0.02 -0.04 3.23 3.15 1fhsA12 TRP 70 HD1 -0.50 0.05 -0.08 -0.04 7.22 6.65 1fhsA12 TRP 70 HE1 -1.43 -0.04 -0.11 -0.04 10.20 8.58 1fhsA12 TRP 70 HE3 0.07 -0.07 0.19 -0.04 7.59 7.73 1fhsA12 TRP 70 HZ2 0.02 -0.01 0.07 -0.04 7.44 7.48 1fhsA12 TRP 70 HZ3 0.05 -0.06 0.07 -0.04 7.13 7.15 1fhsA12 TRP 70 HH2 0.08 -0.05 0.09 -0.04 7.19 7.26 1fhsA12 VAL 71 H -0.31 -0.17 0.26 -0.55 8.24 7.48 1fhsA12 VAL 71 HA 0.36 0.31 1.09 -0.75 4.13 5.14 1fhsA12 VAL 71 HB 0.02 -0.03 0.08 -0.04 2.12 2.15 1fhsA12 VAL 71 HG13 0.07 0.01 -0.04 -0.04 0.97 0.97 1fhsA12 VAL 71 HG23 0.13 0.01 -0.16 -0.04 0.95 0.89 1fhsA12 VAL 72 H -0.49 -0.12 0.24 -0.55 8.24 7.33 1fhsA12 VAL 72 HA 0.12 0.30 1.03 -0.75 4.13 4.82 1fhsA12 VAL 72 HB -0.37 0.02 0.16 -0.04 2.12 1.89 1fhsA12 VAL 72 HG13 -0.13 0.00 -0.16 -0.04 0.97 0.64 1fhsA12 VAL 72 HG23 -0.89 0.00 -0.07 -0.04 0.95 -0.06 1fhsA12 LYS 73 H -0.14 0.11 0.14 -0.55 8.42 7.98 1fhsA12 LYS 73 HA 0.18 0.21 1.02 -0.75 4.32 4.98 1fhsA12 LYS 73 HB2 0.16 0.19 -0.07 -0.04 1.87 2.11 1fhsA12 LYS 73 HB3 0.21 -0.07 -0.15 -0.04 1.79 1.74 1fhsA12 LYS 73 HG2 -0.02 -0.15 -0.25 -0.04 1.46 0.99 1fhsA12 LYS 73 HG3 0.02 0.09 0.06 -0.04 1.46 1.59 1fhsA12 LYS 73 HD2 0.00 0.03 0.09 -0.04 1.69 1.77 1fhsA12 LYS 73 HD3 -0.17 -0.13 0.12 -0.04 1.68 1.47 1fhsA12 LYS 73 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 1fhsA12 LYS 73 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.92 1fhsA12 PHE 74 H 0.37 0.67 0.17 -0.55 8.34 9.00 1fhsA12 PHE 74 HA 0.03 0.18 0.88 -0.75 4.62 4.95 1fhsA12 PHE 74 HB2 0.07 -0.09 -0.16 -0.04 3.15 2.93 1fhsA12 PHE 74 HB3 0.02 -0.03 -0.09 -0.04 3.06 2.92 1fhsA12 PHE 74 HD2 -0.04 0.04 -0.57 -0.04 7.28 6.67 1fhsA12 PHE 74 HE2 -0.33 -0.05 -0.01 -0.04 7.38 6.95 1fhsA12 PHE 74 HZ -0.05 -0.08 -0.04 -0.04 7.32 7.12 1fhsA12 ASN 75 H 0.16 0.24 0.09 -0.55 8.53 8.47 1fhsA12 ASN 75 HA 0.25 0.15 0.75 -0.75 4.76 5.16 1fhsA12 ASN 75 HB2 0.12 0.02 0.21 -0.04 2.88 3.18 1fhsA12 ASN 75 HB3 0.09 0.05 0.09 -0.04 2.79 2.98 1fhsA12 ASN 75 HD21 0.08 0.02 -0.04 -0.04 7.03 7.05 1fhsA12 ASN 75 HD22 0.10 -0.01 0.03 -0.04 7.74 7.82 1fhsA12 SER 76 H 0.28 0.13 -0.86 -0.55 8.46 7.46 1fhsA12 SER 76 HA 0.08 0.09 0.37 -0.75 4.49 4.28 1fhsA12 SER 76 HB2 0.12 0.41 0.14 -0.04 3.95 4.58 1fhsA12 SER 76 HB3 0.13 -0.08 -0.12 -0.04 3.93 3.82 1fhsA12 LEU 77 H -0.16 0.26 0.11 -0.55 8.37 8.03 1fhsA12 LEU 77 HA -0.27 0.14 0.43 -0.75 4.35 3.90 1fhsA12 LEU 77 HB2 0.33 -0.01 0.07 -0.04 1.64 1.98 1fhsA12 LEU 77 HB3 -0.04 0.08 0.00 -0.04 1.64 1.64 1fhsA12 LEU 77 HG -0.38 -0.05 0.10 -0.04 1.64 1.26 1fhsA12 LEU 77 HD13 -0.13 0.02 -0.03 -0.04 0.93 0.76 1fhsA12 LEU 77 HD23 -0.32 0.03 0.01 -0.04 0.89 0.56 1fhsA12 ASN 78 H 0.21 0.10 -0.29 -0.55 8.53 8.00 1fhsA12 ASN 78 HA 0.32 0.12 0.34 -0.75 4.76 4.78 1fhsA12 ASN 78 HB2 0.17 0.01 -0.04 -0.04 2.88 2.98 1fhsA12 ASN 78 HB3 0.22 0.09 -0.01 -0.04 2.79 3.05 1fhsA12 ASN 78 HD21 0.18 -0.08 0.03 -0.04 7.03 7.12 1fhsA12 ASN 78 HD22 0.22 0.06 0.01 -0.04 7.74 7.99 1fhsA12 GLU 79 H 0.11 0.25 -0.50 -0.55 8.60 7.91 1fhsA12 GLU 79 HA 0.15 0.09 0.44 -0.75 4.29 4.22 1fhsA12 GLU 79 HB2 0.16 -0.04 0.01 -0.04 2.09 2.18 1fhsA12 GLU 79 HB3 0.27 0.09 0.04 -0.04 1.99 2.35 1fhsA12 GLU 79 HG2 0.14 -0.08 0.03 -0.04 2.34 2.39 1fhsA12 GLU 79 HG3 0.34 0.07 -0.08 -0.04 2.34 2.63 1fhsA12 LEU 80 H -0.07 0.31 -0.46 -0.55 8.37 7.60 1fhsA12 LEU 80 HA -0.21 0.11 0.45 -0.75 4.35 3.94 1fhsA12 LEU 80 HB2 -1.01 -0.07 -0.04 -0.04 1.64 0.48 1fhsA12 LEU 80 HB3 -0.49 0.12 0.17 -0.04 1.64 1.40 1fhsA12 LEU 80 HG -1.24 -0.02 -0.10 -0.04 1.64 0.24 1fhsA12 LEU 80 HD13 -0.92 -0.01 -0.17 -0.04 0.93 -0.21 1fhsA12 LEU 80 HD23 -0.47 0.02 -0.32 -0.04 0.89 0.08 1fhsA12 VAL 81 H -0.31 0.63 0.09 -0.55 8.24 8.10 1fhsA12 VAL 81 HA -0.50 0.13 0.27 -0.75 4.13 3.28 1fhsA12 VAL 81 HB -0.33 -0.08 0.04 -0.04 2.12 1.71 1fhsA12 VAL 81 HG13 -0.94 0.02 -0.18 -0.04 0.97 -0.18 1fhsA12 VAL 81 HG23 -1.26 0.02 -0.07 -0.04 0.95 -0.40 1fhsA12 ASP 82 H -0.05 0.42 -0.35 -0.55 8.40 7.88 1fhsA12 ASP 82 HA -0.05 0.05 0.31 -0.75 4.63 4.19 1fhsA12 ASP 82 HB2 0.07 -0.00 0.09 -0.04 2.71 2.83 1fhsA12 ASP 82 HB3 0.08 -0.11 0.17 -0.04 2.70 2.80 1fhsA12 TYR 83 H 0.15 0.38 -0.23 -0.55 8.29 8.05 1fhsA12 TYR 83 HA -0.09 -0.05 0.32 -0.75 4.56 3.99 1fhsA12 TYR 83 HB2 0.04 0.03 0.23 -0.04 3.06 3.32 1fhsA12 TYR 83 HB3 0.04 0.01 0.19 -0.04 2.98 3.17 1fhsA12 TYR 83 HD2 -0.90 0.03 -0.17 -0.04 7.15 6.08 1fhsA12 TYR 83 HE2 -0.15 -0.01 -0.02 -0.04 6.85 6.63 1fhsA12 HIS 84 H 0.10 0.59 -0.57 -0.55 8.41 7.99 1fhsA12 HIS 84 HA -0.00 0.07 0.75 -0.75 4.63 4.69 1fhsA12 HIS 84 HB2 -0.14 0.05 0.05 -0.04 3.26 3.19 1fhsA12 HIS 84 HB3 -0.05 0.23 0.14 -0.04 3.20 3.47 1fhsA12 HIS 84 HD2 -0.04 0.03 0.06 -0.04 6.97 6.96 1fhsA12 HIS 84 HE1 0.20 -0.07 -0.04 -0.04 7.75 7.80 1fhsA12 ARG 85 H -0.14 0.37 -0.58 -0.55 8.46 7.55 1fhsA12 ARG 85 HA -0.32 0.13 0.79 -0.75 4.34 4.19 1fhsA12 ARG 85 HB2 -0.15 0.05 0.25 -0.04 1.90 2.01 1fhsA12 ARG 85 HB3 -0.12 -0.09 0.17 -0.04 1.80 1.72 1fhsA12 ARG 85 HG2 -0.08 -0.09 0.00 -0.04 1.67 1.47 1fhsA12 ARG 85 HG3 -0.20 -0.06 -0.14 -0.04 1.67 1.23 1fhsA12 ARG 85 HD2 -0.58 -0.03 0.21 -0.04 3.22 2.78 1fhsA12 ARG 85 HD3 -0.22 -0.06 0.01 -0.04 3.22 2.91 1fhsA12 SER 86 H -0.11 0.08 0.10 -0.55 8.46 7.97 1fhsA12 SER 86 HA 0.09 0.29 1.07 -0.75 4.49 5.18 1fhsA12 SER 86 HB2 0.04 0.01 0.00 -0.04 3.95 3.96 1fhsA12 SER 86 HB3 -0.04 -0.01 0.10 -0.04 3.93 3.94 1fhsA12 THR 87 H -0.10 0.08 0.10 -0.55 8.28 7.81 1fhsA12 THR 87 HA -0.00 0.10 0.49 -0.75 4.39 4.22 1fhsA12 THR 87 HB -0.14 -0.05 0.13 -0.04 4.32 4.23 1fhsA12 THR 87 HG23 -0.20 0.05 0.11 -0.04 1.22 1.15 1fhsA12 SER 88 H 0.05 0.47 -1.20 -0.55 8.46 7.24 1fhsA12 SER 88 HA 0.08 0.32 0.27 -0.75 4.49 4.40 1fhsA12 SER 88 HB2 0.05 0.20 -0.38 -0.04 3.95 3.78 1fhsA12 SER 88 HB3 0.06 -0.22 0.21 -0.04 3.93 3.94 1fhsA12 VAL 89 H 0.04 0.03 0.10 -0.55 8.24 7.86 1fhsA12 VAL 89 HA 0.03 0.11 0.36 -0.75 4.13 3.87 1fhsA12 VAL 89 HB -0.01 0.38 -0.09 -0.04 2.12 2.36 1fhsA12 VAL 89 HG13 0.24 -0.03 -0.25 -0.04 0.97 0.89 1fhsA12 VAL 89 HG23 -0.42 -0.04 -0.14 -0.04 0.95 0.31 1fhsA12 SER 90 H 0.03 0.05 0.08 -0.55 8.46 8.06 1fhsA12 SER 90 HA -0.28 0.16 0.65 -0.75 4.49 4.27 1fhsA12 SER 90 HB2 0.18 0.05 0.02 -0.04 3.95 4.17 1fhsA12 SER 90 HB3 -0.09 0.11 0.04 -0.04 3.93 3.95 1fhsA12 ARG 91 H -0.30 0.15 0.12 -0.55 8.46 7.88 1fhsA12 ARG 91 HA -0.16 0.09 0.27 -0.75 4.34 3.79 1fhsA12 ARG 91 HB2 -0.18 -0.05 0.08 -0.04 1.90 1.72 1fhsA12 ARG 91 HB3 -0.13 0.02 0.02 -0.04 1.80 1.67 1fhsA12 ARG 91 HG2 -0.21 0.01 0.05 -0.04 1.67 1.47 1fhsA12 ARG 91 HG3 -0.26 0.04 0.06 -0.04 1.67 1.48 1fhsA12 ARG 91 HD2 -0.53 -0.00 0.15 -0.04 3.22 2.80 1fhsA12 ARG 91 HD3 -0.34 -0.02 0.10 -0.04 3.22 2.92 1fhsA12 ASN 92 H -0.16 -0.01 -0.44 -0.55 8.53 7.38 1fhsA12 ASN 92 HA -0.01 0.06 0.55 -0.75 4.76 4.61 1fhsA12 ASN 92 HB2 -0.12 -0.04 0.04 -0.04 2.88 2.72 1fhsA12 ASN 92 HB3 0.14 0.06 -0.06 -0.04 2.79 2.89 1fhsA12 ASN 92 HD21 0.03 -0.00 -0.04 -0.04 7.03 6.99 1fhsA12 ASN 92 HD22 0.07 0.04 -0.03 -0.04 7.74 7.78 1fhsA12 GLN 93 H 0.00 0.25 0.27 -0.55 8.47 8.44 1fhsA12 GLN 93 HA 0.03 0.02 0.33 -0.75 4.36 3.98 1fhsA12 GLN 93 HB2 0.02 -0.04 0.23 -0.04 2.15 2.31 1fhsA12 GLN 93 HB3 0.03 -0.01 0.05 -0.04 2.02 2.04 1fhsA12 GLN 93 HG2 -0.01 0.25 0.17 -0.04 2.40 2.76 1fhsA12 GLN 93 HG3 0.00 -0.07 0.05 -0.04 2.39 2.33 1fhsA12 GLN 93 HE21 -0.05 0.03 -0.02 -0.04 6.97 6.89 1fhsA12 GLN 93 HE22 -0.04 -0.04 -0.27 -0.04 7.69 7.30 1fhsA12 GLN 94 H 0.09 0.19 0.37 -0.55 8.47 8.57 1fhsA12 GLN 94 HA 0.09 0.07 0.33 -0.75 4.36 4.09 1fhsA12 GLN 94 HB2 0.09 -0.04 0.18 -0.04 2.15 2.35 1fhsA12 GLN 94 HB3 0.08 0.24 0.06 -0.04 2.02 2.37 1fhsA12 GLN 94 HG2 0.16 -0.02 -0.64 -0.04 2.40 1.87 1fhsA12 GLN 94 HG3 0.25 -0.00 -0.10 -0.04 2.39 2.50 1fhsA12 GLN 94 HE21 0.10 0.01 0.02 -0.04 6.97 7.06 1fhsA12 GLN 94 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.65 1fhsA12 ILE 95 H 0.11 0.04 0.24 -0.55 8.25 8.10 1fhsA12 ILE 95 HA 0.21 0.29 1.06 -0.75 4.18 4.98 1fhsA12 ILE 95 HB 0.11 -0.19 0.06 -0.04 1.89 1.84 1fhsA12 ILE 95 HG12 0.12 0.08 -0.04 -0.04 1.49 1.62 1fhsA12 ILE 95 HG13 0.12 -0.21 0.03 -0.04 1.21 1.11 1fhsA12 ILE 95 HG23 0.17 0.04 -0.18 -0.04 0.93 0.91 1fhsA12 ILE 95 HD13 0.32 0.07 -0.10 -0.04 0.88 1.13 1fhsA12 PHE 96 H 0.25 0.26 0.21 -0.55 8.34 8.50 1fhsA12 PHE 96 HA 0.04 0.30 0.94 -0.75 4.62 5.15 1fhsA12 PHE 96 HB2 0.05 0.01 -0.12 -0.04 3.15 3.05 1fhsA12 PHE 96 HB3 0.07 0.02 0.09 -0.04 3.06 3.19 1fhsA12 PHE 96 HD2 0.05 -0.05 -0.18 -0.04 7.28 7.06 1fhsA12 PHE 96 HE2 0.04 -0.10 -0.09 -0.04 7.38 7.19 1fhsA12 PHE 96 HZ 0.04 -0.06 -0.03 -0.04 7.32 7.23 1fhsA12 LEU 97 H -0.73 0.38 0.16 -0.55 8.37 7.63 1fhsA12 LEU 97 HA 0.03 0.33 0.87 -0.75 4.35 4.81 1fhsA12 LEU 97 HB2 -0.61 0.02 0.22 -0.04 1.64 1.24 1fhsA12 LEU 97 HB3 -1.37 -0.08 0.02 -0.04 1.64 0.17 1fhsA12 LEU 97 HG -0.30 0.11 -0.00 -0.04 1.64 1.40 1fhsA12 LEU 97 HD13 -0.55 0.01 -0.07 -0.04 0.93 0.28 1fhsA12 LEU 97 HD23 -0.26 -0.01 -0.17 -0.04 0.89 0.41 1fhsA12 ARG 98 H 0.37 0.45 -0.07 -0.55 8.46 8.65 1fhsA12 ARG 98 HA 0.39 0.20 0.72 -0.75 4.34 4.89 1fhsA12 ARG 98 HB2 0.46 0.07 -0.13 -0.04 1.90 2.26 1fhsA12 ARG 98 HB3 0.19 -0.07 -0.05 -0.04 1.80 1.83 1fhsA12 ARG 98 HG2 0.02 0.01 -0.06 -0.04 1.67 1.60 1fhsA12 ARG 98 HG3 0.05 0.03 -0.14 -0.04 1.67 1.57 1fhsA12 ARG 98 HD2 0.13 0.02 -0.03 -0.04 3.22 3.30 1fhsA12 ARG 98 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 1fhsA12 ASP 99 H 0.14 0.16 0.13 -0.55 8.40 8.29 1fhsA12 ASP 99 HA -0.22 0.09 0.38 -0.75 4.63 4.13 1fhsA12 ASP 99 HB2 0.05 0.21 0.30 -0.04 2.71 3.23 1fhsA12 ASP 99 HB3 0.11 -0.08 0.17 -0.04 2.70 2.86 1fhsA12 ILE 100 H -0.19 0.22 -1.13 -0.55 8.25 6.59 1fhsA12 ILE 100 HA -0.12 -0.05 0.31 -0.75 4.18 3.57 1fhsA12 ILE 100 HB -0.44 0.21 0.19 -0.04 1.89 1.80 1fhsA12 ILE 100 HG12 -0.25 -0.13 0.08 -0.04 1.49 1.14 1fhsA12 ILE 100 HG13 -0.22 -0.02 0.01 -0.04 1.21 0.94 1fhsA12 ILE 100 HG23 -0.26 0.02 -0.24 -0.04 0.93 0.42 1fhsA12 ILE 100 HD13 -0.64 0.02 -0.18 -0.04 0.88 0.04 1fhsA12 GLU 101 H -0.14 0.11 0.09 -0.55 8.60 8.12 1fhsA12 GLU 101 HA 0.01 0.14 0.57 -0.75 4.29 4.25 1fhsA12 GLU 101 HB2 -0.04 -0.02 0.12 -0.04 2.09 2.11 1fhsA12 GLU 101 HB3 0.01 0.01 0.20 -0.04 1.99 2.17 1fhsA12 GLU 101 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 1fhsA12 GLU 101 HG3 -0.06 -0.07 -0.06 -0.04 2.34 2.11 1fhsA12 GLN 102 H 0.06 0.66 -0.65 -0.55 8.47 7.99 1fhsA12 GLN 102 HA 0.13 0.09 1.01 -0.75 4.36 4.84 1fhsA12 GLN 102 HB2 0.35 -0.15 -0.18 -0.04 2.15 2.14 1fhsA12 GLN 102 HB3 0.19 0.15 0.18 -0.04 2.02 2.50 1fhsA12 GLN 102 HG2 0.05 -0.01 -0.16 -0.04 2.40 2.23 1fhsA12 GLN 102 HG3 0.23 -0.03 -0.05 -0.04 2.39 2.51 1fhsA12 GLN 102 HE21 0.21 -0.06 -0.09 -0.04 6.97 6.99 1fhsA12 GLN 102 HE22 0.09 -0.09 0.01 -0.04 7.69 7.65 1fhsA12 VAL 103 H 0.10 0.23 0.06 -0.55 8.24 8.08 1fhsA12 VAL 103 HA 0.26 0.13 0.47 -0.75 4.13 4.24 1fhsA12 VAL 103 HB 0.10 0.34 0.02 -0.04 2.12 2.54 1fhsA12 VAL 103 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.81 1fhsA12 VAL 103 HG23 0.09 -0.07 -0.01 -0.04 0.95 0.92 1fhsA12 PRO 104 HA -0.04 0.08 0.29 -0.51 4.44 4.26 1fhsA12 PRO 104 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.18 1fhsA12 PRO 104 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.02 1fhsA12 PRO 104 HG2 -0.09 0.02 0.06 -0.04 2.03 1.98 1fhsA12 PRO 104 HG3 -0.27 0.05 0.07 -0.04 2.03 1.84 1fhsA12 PRO 104 HD2 0.12 0.11 0.19 -0.04 3.68 4.06 1fhsA12 PRO 104 HD3 -0.03 0.19 0.15 -0.04 3.65 3.92 1fhsA12 GLN 105 H 0.02 -0.05 -1.31 -0.55 8.47 6.59 1fhsA12 GLN 105 HA 0.00 -0.10 0.30 -0.75 4.36 3.81 1fhsA12 GLN 105 HB2 0.01 0.11 0.05 -0.04 2.15 2.28 1fhsA12 GLN 105 HB3 -0.01 0.01 -0.07 -0.04 2.02 1.91 1fhsA12 GLN 105 HG2 0.03 -0.05 -0.06 -0.04 2.40 2.27 1fhsA12 GLN 105 HG3 0.00 0.01 -0.03 -0.04 2.39 2.33 1fhsA12 GLN 105 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.93 1fhsA12 GLN 105 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 1fhsA12 GLN 106 H -0.04 0.00 0.19 -0.55 8.47 8.08 1fhsA12 GLN 106 HA -0.08 0.27 0.94 -0.75 4.36 4.73 1fhsA12 GLN 106 HB2 -0.17 -0.11 0.04 -0.04 2.15 1.86 1fhsA12 GLN 106 HB3 -0.25 0.04 0.04 -0.04 2.02 1.81 1fhsA12 GLN 106 HG2 -0.05 0.06 -0.01 -0.04 2.40 2.36 1fhsA12 GLN 106 HG3 -0.02 0.11 0.02 -0.04 2.39 2.46 1fhsA12 GLN 106 HE21 0.10 -0.05 -0.00 -0.04 6.97 6.97 1fhsA12 GLN 106 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 1fhsA12 PRO 107 HA -0.09 0.00 0.46 -0.51 4.44 4.30 1fhsA12 PRO 107 HB2 -0.09 0.07 -0.02 -0.04 2.28 2.20 1fhsA12 PRO 107 HB3 -0.07 0.02 0.09 -0.04 2.02 2.03 1fhsA12 PRO 107 HG2 -0.14 0.00 0.10 -0.04 2.03 1.95 1fhsA12 PRO 107 HG3 -0.07 0.04 0.09 -0.04 2.03 2.05 1fhsA12 PRO 107 HD2 -0.15 0.07 0.22 -0.04 3.68 3.78 1fhsA12 PRO 107 HD3 -0.08 0.24 0.22 -0.04 3.65 3.98 1fhsA12 THR 108 H -0.08 0.10 0.17 -0.55 8.28 7.92 1fhsA12 THR 108 HA -0.08 -0.03 0.33 -0.75 4.39 3.85 1fhsA12 THR 108 HB -0.02 -0.02 0.07 -0.04 4.32 4.31 1fhsA12 THR 108 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 1fhsA12 TYR 109 H 0.03 0.03 0.13 -0.55 8.29 7.93 1fhsA12 TYR 109 HA 0.00 0.09 0.45 -0.75 4.56 4.35 1fhsA12 TYR 109 HB2 0.00 -0.05 0.12 -0.04 3.06 3.09 1fhsA12 TYR 109 HB3 0.00 -0.00 -0.02 -0.04 2.98 2.92 1fhsA12 TYR 109 HD2 0.00 -0.02 0.05 -0.04 7.15 7.13 1fhsA12 TYR 109 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1fhsA12 VAL 110 H 0.07 0.17 0.23 -0.55 8.24 8.15 1fhsA12 VAL 110 HA 0.05 0.14 1.04 -0.75 4.13 4.61 1fhsA12 VAL 110 HB 0.01 0.09 0.03 -0.04 2.12 2.21 1fhsA12 VAL 110 HG13 0.01 -0.01 0.13 -0.04 0.97 1.06 1fhsA12 VAL 110 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 1fhsA12 GLN 111 H 0.04 0.17 0.08 -0.55 8.47 8.22 1fhsA12 GLN 111 HA 0.03 0.27 0.95 -0.75 4.36 4.86 1fhsA12 GLN 111 HB2 0.03 0.05 0.01 -0.04 2.15 2.20 1fhsA12 GLN 111 HB3 0.02 -0.24 0.17 -0.04 2.02 1.92 1fhsA12 GLN 111 HG2 0.02 0.00 -0.08 -0.04 2.40 2.30 1fhsA12 GLN 111 HG3 0.04 0.09 -0.15 -0.04 2.39 2.34 1fhsA12 GLN 111 HE21 0.04 -0.03 -0.10 -0.04 6.97 6.83 1fhsA12 GLN 111 HE22 0.10 0.25 -0.18 -0.04 7.69 7.82 1fhsA12 ALA 112 H 0.01 0.11 0.05 -0.55 8.40 8.03 1fhsA12 ALA 112 HA 0.01 0.05 0.16 -0.75 4.34 3.80 1fhsA12 ALA 112 HB3 0.01 0.04 0.17 -0.04 1.41 1.59