============================================================================= 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. TRP 3 1.040 -11.959 3.438 5.497 -99.200 -91.000 TRP6 3 1.020 -13.200 5.248 4.664 -99.200 -91.000 PHE 11 1.000 -2.291 -2.661 -7.486 -99.200 -91.000 TYR 27 0.840 -1.550 10.214 6.289 -99.200 -91.000 PHE 42 1.000 -8.219 -3.780 -0.357 -99.200 -91.000 TYR 57 0.840 9.538 5.197 5.834 -99.200 -91.000 PHE 60 1.000 5.535 6.571 -2.956 -99.200 -91.000 TYR 86 0.840 5.578 4.145 -5.389 -99.200 -91.000 PHE 89 1.000 -1.466 4.143 -9.897 -99.200 -91.000 TYR 90 0.840 0.448 7.393 -5.537 -99.200 -91.000 TYR 98 0.840 -0.266 16.746 1.874 -99.200 -91.000 TYR 110 0.840 -8.743 -20.255 4.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s04A12 MET 1 HA -0.26 -0.09 0.21 -0.75 4.52 3.63 1s04A12 MET 1 HB2 -0.54 0.01 -0.00 -0.04 2.15 1.57 1s04A12 MET 1 HB3 -0.88 0.02 -0.13 -0.04 2.03 1.00 1s04A12 MET 1 HG2 -0.17 0.01 0.03 -0.04 2.63 2.46 1s04A12 MET 1 HG3 -0.25 -0.00 -0.00 -0.04 2.56 2.26 1s04A12 MET 1 HE3 -0.17 -0.00 0.01 -0.04 2.10 1.89 1s04A12 GLU 2 H -0.30 0.06 0.10 -0.55 8.60 7.91 1s04A12 GLU 2 HA -0.17 0.18 0.68 -0.75 4.29 4.23 1s04A12 GLU 2 HB2 -0.14 -0.03 0.16 -0.04 2.09 2.04 1s04A12 GLU 2 HB3 -0.13 -0.04 0.11 -0.04 1.99 1.88 1s04A12 GLU 2 HG2 -0.06 0.06 0.01 -0.04 2.34 2.31 1s04A12 GLU 2 HG3 -0.08 0.00 0.03 -0.04 2.34 2.26 1s04A12 TRP 3 H 0.04 0.63 0.53 -0.55 7.97 8.61 1s04A12 TRP 3 HA -0.01 0.15 0.84 -0.75 4.62 4.84 1s04A12 TRP 3 HB2 -0.04 0.05 0.13 -0.04 3.23 3.33 1s04A12 TRP 3 HB3 0.00 -0.10 -0.02 -0.04 3.23 3.07 1s04A12 TRP 3 HD1 -0.02 -0.02 -0.05 -0.04 7.22 7.10 1s04A12 TRP 3 HE1 -0.01 0.10 -0.17 -0.04 10.20 10.09 1s04A12 TRP 3 HE3 0.00 -0.08 0.07 -0.04 7.59 7.54 1s04A12 TRP 3 HZ2 -0.01 0.04 -0.09 -0.04 7.44 7.34 1s04A12 TRP 3 HZ3 -0.01 -0.04 -0.00 -0.04 7.13 7.04 1s04A12 TRP 3 HH2 -0.01 -0.04 -0.03 -0.04 7.19 7.07 1s04A12 GLU 4 H 0.38 0.23 0.14 -0.55 8.60 8.81 1s04A12 GLU 4 HA 0.14 0.32 0.97 -0.75 4.29 4.97 1s04A12 GLU 4 HB2 0.10 -0.05 0.06 -0.04 2.09 2.16 1s04A12 GLU 4 HB3 0.08 0.08 -0.11 -0.04 1.99 2.00 1s04A12 GLU 4 HG2 0.18 -0.02 0.18 -0.04 2.34 2.64 1s04A12 GLU 4 HG3 0.11 -0.07 0.04 -0.04 2.34 2.38 1s04A12 MET 5 H 0.31 0.33 -0.05 -0.55 8.47 8.52 1s04A12 MET 5 HA 0.11 0.23 1.02 -0.75 4.52 5.12 1s04A12 MET 5 HB2 0.60 0.03 -0.03 -0.04 2.15 2.70 1s04A12 MET 5 HB3 0.05 -0.05 -0.06 -0.04 2.03 1.92 1s04A12 MET 5 HG2 0.09 0.03 -0.11 -0.04 2.63 2.59 1s04A12 MET 5 HG3 0.02 0.01 -0.03 -0.04 2.56 2.53 1s04A12 MET 5 HE3 -0.14 0.02 -0.15 -0.04 2.10 1.79 1s04A12 GLY 6 H 0.05 0.26 0.06 -0.55 8.43 8.25 1s04A12 GLY 6 HA2 0.06 -0.02 0.67 -0.51 4.01 4.21 1s04A12 GLY 6 HA3 0.03 0.07 0.40 -0.51 4.01 4.00 1s04A12 LEU 7 H -0.10 0.34 -0.28 -0.55 8.37 7.79 1s04A12 LEU 7 HA -0.18 0.09 0.47 -0.75 4.35 3.98 1s04A12 LEU 7 HB2 -0.38 -0.02 0.03 -0.04 1.64 1.23 1s04A12 LEU 7 HB3 -0.37 0.01 -0.03 -0.04 1.64 1.21 1s04A12 LEU 7 HG -0.33 -0.04 0.02 -0.04 1.64 1.25 1s04A12 LEU 7 HD13 -0.25 0.05 -0.22 -0.04 0.93 0.46 1s04A12 LEU 7 HD23 -1.62 0.03 -0.06 -0.04 0.89 -0.80 1s04A12 GLN 8 H -0.14 0.11 0.14 -0.55 8.47 8.04 1s04A12 GLN 8 HA 0.02 0.13 0.39 -0.75 4.36 4.15 1s04A12 GLN 8 HB2 0.07 0.08 0.18 -0.04 2.15 2.44 1s04A12 GLN 8 HB3 0.23 -0.17 0.02 -0.04 2.02 2.06 1s04A12 GLN 8 HG2 0.09 -0.05 0.07 -0.04 2.40 2.46 1s04A12 GLN 8 HG3 0.05 0.04 0.14 -0.04 2.39 2.57 1s04A12 GLN 8 HE21 0.04 -0.01 0.04 -0.04 6.97 7.00 1s04A12 GLN 8 HE22 0.04 0.05 0.03 -0.04 7.69 7.77 1s04A12 GLU 9 H 0.05 0.19 0.20 -0.55 8.60 8.48 1s04A12 GLU 9 HA 0.05 0.15 0.39 -0.75 4.29 4.12 1s04A12 GLU 9 HB2 0.04 0.06 0.16 -0.04 2.09 2.31 1s04A12 GLU 9 HB3 0.04 -0.04 0.13 -0.04 1.99 2.08 1s04A12 GLU 9 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 1s04A12 GLU 9 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 1s04A12 GLU 10 H 0.07 0.09 -0.12 -0.55 8.60 8.09 1s04A12 GLU 10 HA 0.02 0.12 0.33 -0.75 4.29 4.00 1s04A12 GLU 10 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 1s04A12 GLU 10 HB3 0.04 0.03 -0.06 -0.04 1.99 1.95 1s04A12 GLU 10 HG2 -0.03 0.03 0.04 -0.04 2.34 2.34 1s04A12 GLU 10 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1s04A12 PHE 11 H 0.22 0.10 -0.55 -0.55 8.34 7.56 1s04A12 PHE 11 HA -0.03 0.09 0.45 -0.75 4.62 4.38 1s04A12 PHE 11 HB2 -0.06 -0.00 0.09 -0.04 3.15 3.13 1s04A12 PHE 11 HB3 -0.14 0.03 -0.12 -0.04 3.06 2.79 1s04A12 PHE 11 HD2 -0.05 -0.04 -0.01 -0.04 7.28 7.14 1s04A12 PHE 11 HE2 0.01 0.04 -0.00 -0.04 7.38 7.38 1s04A12 PHE 11 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1s04A12 LEU 12 H 0.09 0.47 -0.12 -0.55 8.37 8.26 1s04A12 LEU 12 HA 0.03 -0.01 0.30 -0.75 4.35 3.91 1s04A12 LEU 12 HB2 0.06 0.16 0.17 -0.04 1.64 2.00 1s04A12 LEU 12 HB3 0.09 0.02 -0.07 -0.04 1.64 1.64 1s04A12 LEU 12 HG 0.05 -0.05 -0.02 -0.04 1.64 1.58 1s04A12 LEU 12 HD13 0.01 0.01 -0.20 -0.04 0.93 0.71 1s04A12 LEU 12 HD23 0.17 0.00 -0.14 -0.04 0.89 0.88 1s04A12 GLU 13 H 0.04 0.32 -0.55 -0.55 8.60 7.86 1s04A12 GLU 13 HA 0.05 0.10 0.47 -0.75 4.29 4.15 1s04A12 GLU 13 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 1s04A12 GLU 13 HB3 -0.00 0.11 0.02 -0.04 1.99 2.07 1s04A12 GLU 13 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 1s04A12 GLU 13 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 1s04A12 LEU 14 H -0.02 0.29 -0.18 -0.55 8.37 7.91 1s04A12 LEU 14 HA -0.04 0.03 0.44 -0.75 4.35 4.03 1s04A12 LEU 14 HB2 -0.14 0.15 0.25 -0.04 1.64 1.86 1s04A12 LEU 14 HB3 -0.13 0.01 0.05 -0.04 1.64 1.53 1s04A12 LEU 14 HG -0.27 0.10 0.10 -0.04 1.64 1.53 1s04A12 LEU 14 HD13 -0.63 -0.01 0.03 -0.04 0.93 0.28 1s04A12 LEU 14 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 1s04A12 ILE 15 H 0.06 0.46 -0.16 -0.55 8.25 8.05 1s04A12 ILE 15 HA 0.08 0.05 0.30 -0.75 4.18 3.87 1s04A12 ILE 15 HB 0.17 0.18 0.03 -0.04 1.89 2.23 1s04A12 ILE 15 HG12 0.21 -0.04 -0.08 -0.04 1.49 1.54 1s04A12 ILE 15 HG13 0.11 -0.01 -0.05 -0.04 1.21 1.22 1s04A12 ILE 15 HG23 0.24 -0.01 -0.16 -0.04 0.93 0.96 1s04A12 ILE 15 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 1s04A12 LYS 16 H 0.07 0.25 -0.49 -0.55 8.42 7.70 1s04A12 LYS 16 HA 0.06 0.07 0.41 -0.75 4.32 4.11 1s04A12 LYS 16 HB2 0.06 0.03 0.18 -0.04 1.87 2.10 1s04A12 LYS 16 HB3 0.04 -0.01 0.00 -0.04 1.79 1.79 1s04A12 LYS 16 HG2 0.06 0.02 0.08 -0.04 1.46 1.57 1s04A12 LYS 16 HG3 0.08 -0.03 0.03 -0.04 1.46 1.49 1s04A12 LYS 16 HD2 0.06 -0.06 0.02 -0.04 1.69 1.66 1s04A12 LYS 16 HD3 0.07 0.12 0.01 -0.04 1.68 1.84 1s04A12 LYS 16 HE2 0.08 -0.04 0.04 -0.04 2.99 3.02 1s04A12 LYS 16 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.99 1s04A12 LEU 17 H 0.02 0.35 -0.31 -0.55 8.37 7.88 1s04A12 LEU 17 HA 0.02 0.10 0.67 -0.75 4.35 4.38 1s04A12 LEU 17 HB2 -0.00 0.08 0.19 -0.04 1.64 1.86 1s04A12 LEU 17 HB3 0.00 -0.06 0.05 -0.04 1.64 1.60 1s04A12 LEU 17 HG 0.01 0.00 -0.07 -0.04 1.64 1.55 1s04A12 LEU 17 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.84 1s04A12 LEU 17 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1s04A12 ARG 18 H 0.03 0.48 -0.11 -0.55 8.46 8.31 1s04A12 ARG 18 HA 0.02 0.01 0.48 -0.75 4.34 4.11 1s04A12 ARG 18 HB2 0.06 0.01 0.03 -0.04 1.90 1.96 1s04A12 ARG 18 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.78 1s04A12 ARG 18 HG2 0.03 0.12 -0.01 -0.04 1.67 1.77 1s04A12 ARG 18 HG3 0.01 0.08 -0.07 -0.04 1.67 1.66 1s04A12 ARG 18 HD2 0.04 -0.18 -0.82 -0.04 3.22 2.22 1s04A12 ARG 18 HD3 0.07 -0.04 -0.12 -0.04 3.22 3.10 1s04A12 LYS 19 H 0.03 0.19 -0.95 -0.55 8.42 7.13 1s04A12 LYS 19 HA 0.03 0.11 0.39 -0.75 4.32 4.10 1s04A12 LYS 19 HB2 0.04 0.03 0.10 -0.04 1.87 2.00 1s04A12 LYS 19 HB3 0.03 0.09 0.03 -0.04 1.79 1.89 1s04A12 LYS 19 HG2 0.02 -0.01 0.08 -0.04 1.46 1.51 1s04A12 LYS 19 HG3 0.02 -0.09 0.08 -0.04 1.46 1.44 1s04A12 LYS 19 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1s04A12 LYS 19 HD3 0.02 0.06 0.05 -0.04 1.68 1.78 1s04A12 LYS 19 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1s04A12 LYS 19 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1s04A12 LYS 20 H 0.02 0.19 -0.49 -0.55 8.42 7.58 1s04A12 LYS 20 HA 0.02 0.20 0.86 -0.75 4.32 4.65 1s04A12 LYS 20 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.80 1s04A12 LYS 20 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1s04A12 LYS 20 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 1s04A12 LYS 20 HG3 0.01 0.05 0.13 -0.04 1.46 1.61 1s04A12 LYS 20 HD2 0.02 0.12 -0.13 -0.04 1.69 1.66 1s04A12 LYS 20 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 1s04A12 LYS 20 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1s04A12 LYS 20 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 1s04A12 LYS 21 H 0.02 0.02 -0.39 -0.55 8.42 7.52 1s04A12 LYS 21 HA 0.02 0.15 0.94 -0.75 4.32 4.68 1s04A12 LYS 21 HB2 0.02 -0.04 0.16 -0.04 1.87 1.96 1s04A12 LYS 21 HB3 0.02 -0.01 0.12 -0.04 1.79 1.87 1s04A12 LYS 21 HG2 0.01 -0.05 -0.07 -0.04 1.46 1.31 1s04A12 LYS 21 HG3 0.01 -0.08 -0.34 -0.04 1.46 1.02 1s04A12 LYS 21 HD2 0.01 0.06 -0.18 -0.04 1.69 1.53 1s04A12 LYS 21 HD3 0.01 0.08 -0.01 -0.04 1.68 1.71 1s04A12 LYS 21 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.82 1s04A12 LYS 21 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1s04A12 ILE 22 H 0.02 0.21 0.20 -0.55 8.25 8.13 1s04A12 ILE 22 HA 0.02 0.09 0.49 -0.75 4.18 4.03 1s04A12 ILE 22 HB 0.01 0.13 -0.35 -0.04 1.89 1.64 1s04A12 ILE 22 HG12 0.02 0.33 0.20 -0.04 1.49 1.99 1s04A12 ILE 22 HG13 0.01 -0.11 -0.08 -0.04 1.21 0.99 1s04A12 ILE 22 HG23 -0.01 -0.10 -0.21 -0.04 0.93 0.57 1s04A12 ILE 22 HD13 0.01 -0.06 -0.17 -0.04 0.88 0.62 1s04A12 GLU 23 H 0.02 0.36 0.09 -0.55 8.60 8.51 1s04A12 GLU 23 HA 0.05 0.15 0.76 -0.75 4.29 4.49 1s04A12 GLU 23 HB2 0.06 0.10 -0.09 -0.04 2.09 2.12 1s04A12 GLU 23 HB3 0.05 -0.02 0.09 -0.04 1.99 2.08 1s04A12 GLU 23 HG2 0.09 -0.09 -0.05 -0.04 2.34 2.25 1s04A12 GLU 23 HG3 0.05 -0.04 -0.18 -0.04 2.34 2.12 1s04A12 GLY 24 H 0.02 0.14 0.10 -0.55 8.43 8.14 1s04A12 GLY 24 HA2 -0.06 0.19 1.08 -0.51 4.01 4.70 1s04A12 GLY 24 HA3 -0.10 -0.12 0.22 -0.51 4.01 3.50 1s04A12 ARG 25 H -0.20 0.37 0.14 -0.55 8.46 8.22 1s04A12 ARG 25 HA -0.04 -0.03 0.36 -0.75 4.34 3.88 1s04A12 ARG 25 HB2 -0.28 -0.03 0.05 -0.04 1.90 1.60 1s04A12 ARG 25 HB3 -0.04 0.27 0.08 -0.04 1.80 2.07 1s04A12 ARG 25 HG2 -0.12 -0.00 -0.17 -0.04 1.67 1.34 1s04A12 ARG 25 HG3 -0.12 -0.03 -0.15 -0.04 1.67 1.33 1s04A12 ARG 25 HD2 -0.03 0.16 -0.69 -0.04 3.22 2.62 1s04A12 ARG 25 HD3 -0.05 0.04 -0.15 -0.04 3.22 3.01 1s04A12 LEU 26 H -0.46 0.11 0.13 -0.55 8.37 7.61 1s04A12 LEU 26 HA -0.25 0.18 0.53 -0.75 4.35 4.06 1s04A12 LEU 26 HB2 -0.09 0.04 0.16 -0.04 1.64 1.72 1s04A12 LEU 26 HB3 -0.56 -0.06 0.16 -0.04 1.64 1.14 1s04A12 LEU 26 HG -0.17 -0.04 -0.50 -0.04 1.64 0.89 1s04A12 LEU 26 HD13 0.06 0.11 -0.09 -0.04 0.93 0.97 1s04A12 LEU 26 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 1s04A12 TYR 27 H -0.02 0.11 0.07 -0.55 8.29 7.90 1s04A12 TYR 27 HA -0.19 0.04 0.44 -0.75 4.56 4.10 1s04A12 TYR 27 HB2 -0.13 -0.03 0.03 -0.04 3.06 2.88 1s04A12 TYR 27 HB3 -0.15 -0.01 0.12 -0.04 2.98 2.91 1s04A12 TYR 27 HD2 -0.10 -0.04 -0.06 -0.04 7.15 6.91 1s04A12 TYR 27 HE2 -0.06 0.15 -0.23 -0.04 6.85 6.67 1s04A12 ASP 28 H -0.22 0.18 0.30 -0.55 8.40 8.11 1s04A12 ASP 28 HA -0.41 0.20 0.53 -0.75 4.63 4.20 1s04A12 ASP 28 HB2 -0.21 -0.22 0.12 -0.04 2.71 2.35 1s04A12 ASP 28 HB3 -0.18 -0.06 0.21 -0.04 2.70 2.63 1s04A12 GLU 29 H -0.23 0.14 0.17 -0.55 8.60 8.12 1s04A12 GLU 29 HA -0.30 0.22 0.51 -0.75 4.29 3.98 1s04A12 GLU 29 HB2 -0.13 -0.05 0.14 -0.04 2.09 2.01 1s04A12 GLU 29 HB3 -0.12 0.08 0.03 -0.04 1.99 1.93 1s04A12 GLU 29 HG2 -0.20 0.04 0.00 -0.04 2.34 2.14 1s04A12 GLU 29 HG3 -0.12 -0.02 0.08 -0.04 2.34 2.24 1s04A12 LYS 30 H -0.20 0.05 0.03 -0.55 8.42 7.75 1s04A12 LYS 30 HA -0.27 0.15 0.40 -0.75 4.32 3.84 1s04A12 LYS 30 HB2 -0.22 -0.06 0.09 -0.04 1.87 1.64 1s04A12 LYS 30 HB3 -0.37 0.08 -0.04 -0.04 1.79 1.42 1s04A12 LYS 30 HG2 -0.23 0.07 0.03 -0.04 1.46 1.28 1s04A12 LYS 30 HG3 -0.15 -0.04 0.02 -0.04 1.46 1.25 1s04A12 LYS 30 HD2 -0.10 -0.05 0.05 -0.04 1.69 1.54 1s04A12 LYS 30 HD3 -0.13 0.02 0.02 -0.04 1.68 1.54 1s04A12 LYS 30 HE2 -0.06 0.03 0.01 -0.04 2.99 2.93 1s04A12 LYS 30 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 1s04A12 ARG 31 H -0.26 -0.05 -0.38 -0.55 8.46 7.22 1s04A12 ARG 31 HA -0.17 0.07 0.30 -0.75 4.34 3.79 1s04A12 ARG 31 HB2 -0.21 0.06 -0.01 -0.04 1.90 1.69 1s04A12 ARG 31 HB3 0.12 0.10 -0.03 -0.04 1.80 1.95 1s04A12 ARG 31 HG2 -0.17 -0.16 0.00 -0.04 1.67 1.30 1s04A12 ARG 31 HG3 -0.12 0.12 0.02 -0.04 1.67 1.66 1s04A12 ARG 31 HD2 -0.08 0.04 -0.10 -0.04 3.22 3.05 1s04A12 ARG 31 HD3 -0.06 0.07 -0.04 -0.04 3.22 3.15 1s04A12 ARG 32 H -0.42 0.16 -0.57 -0.55 8.46 7.07 1s04A12 ARG 32 HA -0.28 0.04 0.30 -0.75 4.34 3.64 1s04A12 ARG 32 HB2 -0.45 0.02 0.20 -0.04 1.90 1.63 1s04A12 ARG 32 HB3 -0.18 0.01 -0.01 -0.04 1.80 1.58 1s04A12 ARG 32 HG2 -0.06 0.01 -0.00 -0.04 1.67 1.58 1s04A12 ARG 32 HG3 -0.61 -0.01 -0.00 -0.04 1.67 1.01 1s04A12 ARG 32 HD2 -0.25 -0.04 -0.02 -0.04 3.22 2.87 1s04A12 ARG 32 HD3 -0.10 -0.02 -0.03 -0.04 3.22 3.03 1s04A12 GLN 33 H -0.13 0.24 -0.28 -0.55 8.47 7.75 1s04A12 GLN 33 HA 0.08 0.02 0.35 -0.75 4.36 4.06 1s04A12 GLN 33 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.19 1s04A12 GLN 33 HB3 0.23 -0.00 -0.07 -0.04 2.02 2.14 1s04A12 GLN 33 HG2 0.41 -0.05 -0.00 -0.04 2.40 2.72 1s04A12 GLN 33 HG3 0.22 0.03 0.06 -0.04 2.39 2.65 1s04A12 GLN 33 HE21 0.08 -0.03 -0.02 -0.04 6.97 6.97 1s04A12 GLN 33 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.59 1s04A12 ILE 34 H -0.08 0.14 -0.53 -0.55 8.25 7.23 1s04A12 ILE 34 HA 0.16 -0.02 0.45 -0.75 4.18 4.02 1s04A12 ILE 34 HB -0.04 0.18 0.12 -0.04 1.89 2.12 1s04A12 ILE 34 HG12 -0.53 -0.04 -0.07 -0.04 1.49 0.81 1s04A12 ILE 34 HG13 -0.47 0.21 0.00 -0.04 1.21 0.91 1s04A12 ILE 34 HG23 0.02 -0.04 -0.15 -0.04 0.93 0.72 1s04A12 ILE 34 HD13 -0.24 -0.06 -0.15 -0.04 0.88 0.39 1s04A12 LYS 35 H 0.14 0.16 0.21 -0.55 8.42 8.37 1s04A12 LYS 35 HA 0.06 0.15 0.61 -0.75 4.32 4.38 1s04A12 LYS 35 HB2 0.05 -0.00 0.04 -0.04 1.87 1.92 1s04A12 LYS 35 HB3 0.09 0.15 -0.32 -0.04 1.79 1.66 1s04A12 LYS 35 HG2 0.09 -0.02 -0.08 -0.04 1.46 1.42 1s04A12 LYS 35 HG3 0.05 -0.04 -0.59 -0.04 1.46 0.85 1s04A12 LYS 35 HD2 0.05 0.00 -0.07 -0.04 1.69 1.62 1s04A12 LYS 35 HD3 0.05 -0.01 -0.08 -0.04 1.68 1.60 1s04A12 LYS 35 HE2 0.02 -0.04 -0.14 -0.04 2.99 2.79 1s04A12 LYS 35 HE3 0.03 0.16 -0.15 -0.04 2.99 2.98 1s04A12 PRO 36 HA 0.03 -0.01 0.23 -0.51 4.44 4.17 1s04A12 PRO 36 HB2 0.01 0.20 -0.13 -0.04 2.28 2.32 1s04A12 PRO 36 HB3 0.01 -0.13 -0.83 -0.04 2.02 1.02 1s04A12 PRO 36 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 1s04A12 PRO 36 HG3 0.00 -0.13 0.06 -0.04 2.03 1.91 1s04A12 PRO 36 HD2 0.03 0.14 0.12 -0.04 3.68 3.92 1s04A12 PRO 36 HD3 0.02 0.12 0.11 -0.04 3.65 3.86 1s04A12 GLY 37 H 0.03 0.20 0.22 -0.55 8.43 8.34 1s04A12 GLY 37 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 1s04A12 GLY 37 HA3 0.01 0.08 0.57 -0.51 4.01 4.16 1s04A12 ASP 38 H 0.05 0.20 0.08 -0.55 8.40 8.19 1s04A12 ASP 38 HA 0.01 0.13 0.50 -0.75 4.63 4.51 1s04A12 ASP 38 HB2 0.17 -0.11 0.10 -0.04 2.71 2.83 1s04A12 ASP 38 HB3 0.06 0.23 0.27 -0.04 2.70 3.22 1s04A12 VAL 39 H 0.01 0.36 0.27 -0.55 8.24 8.33 1s04A12 VAL 39 HA -0.01 0.26 1.12 -0.75 4.13 4.75 1s04A12 VAL 39 HB -0.04 -0.06 0.05 -0.04 2.12 2.04 1s04A12 VAL 39 HG13 -0.06 0.00 -0.07 -0.04 0.97 0.80 1s04A12 VAL 39 HG23 -0.02 0.06 -0.30 -0.04 0.95 0.65 1s04A12 ILE 40 H -0.11 0.79 0.41 -0.55 8.25 8.79 1s04A12 ILE 40 HA 0.05 0.21 1.11 -0.75 4.18 4.80 1s04A12 ILE 40 HB -0.45 -0.04 0.05 -0.04 1.89 1.40 1s04A12 ILE 40 HG12 0.10 -0.00 -0.15 -0.04 1.49 1.40 1s04A12 ILE 40 HG13 0.14 -0.00 -0.59 -0.04 1.21 0.72 1s04A12 ILE 40 HG23 0.10 -0.03 -0.27 -0.04 0.93 0.70 1s04A12 ILE 40 HD13 0.00 0.02 -0.16 -0.04 0.88 0.70 1s04A12 SER 41 H -0.02 1.20 0.39 -0.55 8.46 9.48 1s04A12 SER 41 HA -0.15 0.15 0.86 -0.75 4.49 4.59 1s04A12 SER 41 HB2 -0.01 0.09 -0.03 -0.04 3.95 3.96 1s04A12 SER 41 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 1s04A12 PHE 42 H -0.13 0.76 0.18 -0.55 8.34 8.60 1s04A12 PHE 42 HA 0.04 0.11 0.72 -0.75 4.62 4.73 1s04A12 PHE 42 HB2 0.04 0.05 0.25 -0.04 3.15 3.45 1s04A12 PHE 42 HB3 0.04 -0.03 0.07 -0.04 3.06 3.10 1s04A12 PHE 42 HD2 0.04 -0.03 -0.02 -0.04 7.28 7.23 1s04A12 PHE 42 HE2 0.03 -0.02 -0.13 -0.04 7.38 7.22 1s04A12 PHE 42 HZ 0.03 0.01 -0.12 -0.04 7.32 7.20 1s04A12 GLU 43 H 0.17 0.33 0.12 -0.55 8.60 8.68 1s04A12 GLU 43 HA 0.08 0.04 0.32 -0.75 4.29 3.97 1s04A12 GLU 43 HB2 0.10 0.05 -0.01 -0.04 2.09 2.19 1s04A12 GLU 43 HB3 0.07 0.03 0.23 -0.04 1.99 2.27 1s04A12 GLU 43 HG2 0.06 -0.00 0.05 -0.04 2.34 2.40 1s04A12 GLU 43 HG3 0.08 -0.00 -0.12 -0.04 2.34 2.26 1s04A12 GLY 44 H 0.09 0.17 -0.35 -0.55 8.43 7.79 1s04A12 GLY 44 HA2 0.05 0.03 0.27 -0.51 4.01 3.85 1s04A12 GLY 44 HA3 0.04 0.13 0.49 -0.51 4.01 4.16 1s04A12 GLY 45 H 0.05 0.34 -0.36 -0.55 8.43 7.93 1s04A12 GLY 45 HA2 0.02 0.02 0.21 -0.51 4.01 3.76 1s04A12 GLY 45 HA3 0.02 0.05 0.26 -0.51 4.01 3.83 1s04A12 LYS 46 H 0.08 0.44 0.06 -0.55 8.42 8.45 1s04A12 LYS 46 HA 0.06 0.10 0.58 -0.75 4.32 4.31 1s04A12 LYS 46 HB2 0.07 0.06 0.18 -0.04 1.87 2.14 1s04A12 LYS 46 HB3 0.10 -0.02 0.01 -0.04 1.79 1.84 1s04A12 LYS 46 HG2 0.06 0.03 0.11 -0.04 1.46 1.63 1s04A12 LYS 46 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 1s04A12 LYS 46 HD2 0.08 -0.04 -0.06 -0.04 1.69 1.63 1s04A12 LYS 46 HD3 0.07 0.03 -0.09 -0.04 1.68 1.65 1s04A12 LYS 46 HE2 0.05 -0.03 0.01 -0.04 2.99 2.97 1s04A12 LYS 46 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 1s04A12 LEU 47 H 0.14 0.27 -0.03 -0.55 8.37 8.20 1s04A12 LEU 47 HA 0.09 0.19 0.74 -0.75 4.35 4.62 1s04A12 LEU 47 HB2 0.18 -0.05 -0.23 -0.04 1.64 1.50 1s04A12 LEU 47 HB3 0.43 -0.10 0.06 -0.04 1.64 1.99 1s04A12 LEU 47 HG 0.16 0.17 -0.01 -0.04 1.64 1.93 1s04A12 LEU 47 HD13 0.23 0.01 -0.24 -0.04 0.93 0.89 1s04A12 LEU 47 HD23 0.09 0.05 0.06 -0.04 0.89 1.05 1s04A12 LYS 48 H 0.01 0.23 -0.00 -0.55 8.42 8.10 1s04A12 LYS 48 HA -0.17 0.30 0.99 -0.75 4.32 4.68 1s04A12 LYS 48 HB2 -0.04 0.08 0.02 -0.04 1.87 1.89 1s04A12 LYS 48 HB3 -0.07 0.03 -0.01 -0.04 1.79 1.70 1s04A12 LYS 48 HG2 -0.01 -0.13 -0.30 -0.04 1.46 0.98 1s04A12 LYS 48 HG3 -0.02 0.07 -0.06 -0.04 1.46 1.41 1s04A12 LYS 48 HD2 -0.07 0.05 -0.11 -0.04 1.69 1.52 1s04A12 LYS 48 HD3 -0.03 -0.12 -0.13 -0.04 1.68 1.36 1s04A12 LYS 48 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 1s04A12 LYS 48 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1s04A12 VAL 49 H -0.22 0.48 0.35 -0.55 8.24 8.30 1s04A12 VAL 49 HA -0.04 0.18 0.77 -0.75 4.13 4.29 1s04A12 VAL 49 HB 0.02 -0.07 -0.24 -0.04 2.12 1.80 1s04A12 VAL 49 HG13 -0.05 0.09 -0.52 -0.04 0.97 0.45 1s04A12 VAL 49 HG23 -0.12 0.00 -0.19 -0.04 0.95 0.60 1s04A12 ARG 50 H -0.01 0.48 0.14 -0.55 8.46 8.51 1s04A12 ARG 50 HA -0.01 0.20 1.22 -0.75 4.34 5.01 1s04A12 ARG 50 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.83 1s04A12 ARG 50 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.87 1s04A12 ARG 50 HG2 0.00 0.04 -0.21 -0.04 1.67 1.46 1s04A12 ARG 50 HG3 0.01 0.16 -0.11 -0.04 1.67 1.68 1s04A12 ARG 50 HD2 -0.01 0.11 -0.02 -0.04 3.22 3.26 1s04A12 ARG 50 HD3 -0.01 -0.11 -0.00 -0.04 3.22 3.06 1s04A12 VAL 51 H 0.03 0.16 0.05 -0.55 8.24 7.94 1s04A12 VAL 51 HA 0.03 -0.00 0.35 -0.75 4.13 3.75 1s04A12 VAL 51 HB 0.04 0.03 0.13 -0.04 2.12 2.28 1s04A12 VAL 51 HG13 0.02 -0.02 -0.44 -0.04 0.97 0.49 1s04A12 VAL 51 HG23 0.05 -0.02 -0.10 -0.04 0.95 0.84 1s04A12 LYS 52 H 0.02 0.86 0.49 -0.55 8.42 9.23 1s04A12 LYS 52 HA 0.01 0.18 0.94 -0.75 4.32 4.70 1s04A12 LYS 52 HB2 0.01 0.13 -0.05 -0.04 1.87 1.91 1s04A12 LYS 52 HB3 0.01 -0.07 -0.03 -0.04 1.79 1.66 1s04A12 LYS 52 HG2 0.01 0.15 -0.17 -0.04 1.46 1.41 1s04A12 LYS 52 HG3 0.01 0.01 -0.13 -0.04 1.46 1.31 1s04A12 LYS 52 HD2 0.00 0.00 0.10 -0.04 1.69 1.75 1s04A12 LYS 52 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1s04A12 LYS 52 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1s04A12 LYS 52 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 1s04A12 ALA 53 H 0.01 0.32 0.37 -0.55 8.40 8.55 1s04A12 ALA 53 HA -0.00 0.10 0.48 -0.75 4.34 4.16 1s04A12 ALA 53 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.33 1s04A12 ILE 54 H -0.03 0.24 0.21 -0.55 8.25 8.12 1s04A12 ILE 54 HA -0.05 0.11 0.99 -0.75 4.18 4.47 1s04A12 ILE 54 HB -0.04 0.01 -0.11 -0.04 1.89 1.71 1s04A12 ILE 54 HG12 -0.31 0.01 -0.14 -0.04 1.49 1.01 1s04A12 ILE 54 HG13 -0.15 -0.09 -0.01 -0.04 1.21 0.92 1s04A12 ILE 54 HG23 -0.08 0.01 -0.00 -0.04 0.93 0.81 1s04A12 ILE 54 HD13 -0.12 0.01 -0.09 -0.04 0.88 0.65 1s04A12 ARG 55 H -0.09 0.20 -0.08 -0.55 8.46 7.94 1s04A12 ARG 55 HA -0.09 0.20 0.81 -0.75 4.34 4.52 1s04A12 ARG 55 HB2 0.10 0.21 0.03 -0.04 1.90 2.20 1s04A12 ARG 55 HB3 0.05 -0.05 0.03 -0.04 1.80 1.79 1s04A12 ARG 55 HG2 -0.02 0.19 -0.51 -0.04 1.67 1.28 1s04A12 ARG 55 HG3 0.04 0.03 -0.15 -0.04 1.67 1.55 1s04A12 ARG 55 HD2 -0.04 -0.05 0.00 -0.04 3.22 3.09 1s04A12 ARG 55 HD3 -0.09 -0.02 0.10 -0.04 3.22 3.18 1s04A12 VAL 56 H -0.15 0.28 0.20 -0.55 8.24 8.02 1s04A12 VAL 56 HA -0.04 0.19 1.10 -0.75 4.13 4.62 1s04A12 VAL 56 HB -0.12 -0.01 0.04 -0.04 2.12 1.99 1s04A12 VAL 56 HG13 -0.06 0.03 0.03 -0.04 0.97 0.93 1s04A12 VAL 56 HG23 -0.22 0.04 -0.38 -0.04 0.95 0.35 1s04A12 TYR 57 H 0.08 0.75 0.32 -0.55 8.29 8.89 1s04A12 TYR 57 HA -0.05 0.23 0.86 -0.75 4.56 4.85 1s04A12 TYR 57 HB2 -0.12 -0.03 -0.13 -0.04 3.06 2.74 1s04A12 TYR 57 HB3 -0.06 -0.19 0.07 -0.04 2.98 2.77 1s04A12 TYR 57 HD2 -0.07 -0.13 -0.35 -0.04 7.15 6.57 1s04A12 TYR 57 HE2 -0.04 0.06 -0.10 -0.04 6.85 6.74 1s04A12 ASN 58 H 0.12 0.08 0.17 -0.55 8.53 8.35 1s04A12 ASN 58 HA 0.02 0.26 0.56 -0.75 4.76 4.85 1s04A12 ASN 58 HB2 0.06 -0.05 0.18 -0.04 2.88 3.03 1s04A12 ASN 58 HB3 0.05 -0.04 -0.02 -0.04 2.79 2.74 1s04A12 ASN 58 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 1s04A12 ASN 58 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 1s04A12 SER 59 H 0.09 0.09 0.12 -0.55 8.46 8.21 1s04A12 SER 59 HA 0.02 0.28 0.51 -0.75 4.49 4.55 1s04A12 SER 59 HB2 0.07 0.11 -0.27 -0.04 3.95 3.82 1s04A12 SER 59 HB3 0.11 -0.25 -0.03 -0.04 3.93 3.71 1s04A12 PHE 60 H 0.23 0.29 0.06 -0.55 8.34 8.38 1s04A12 PHE 60 HA -0.05 0.09 0.32 -0.75 4.62 4.23 1s04A12 PHE 60 HB2 0.18 0.03 0.11 -0.04 3.15 3.43 1s04A12 PHE 60 HB3 0.30 0.04 -0.11 -0.04 3.06 3.25 1s04A12 PHE 60 HD2 -0.07 0.01 -0.06 -0.04 7.28 7.11 1s04A12 PHE 60 HE2 -0.41 0.12 -0.12 -0.04 7.38 6.92 1s04A12 PHE 60 HZ -0.47 -0.07 0.05 -0.04 7.32 6.79 1s04A12 ARG 61 H 0.20 0.13 -0.19 -0.55 8.46 8.06 1s04A12 ARG 61 HA 0.13 0.08 0.31 -0.75 4.34 4.11 1s04A12 ARG 61 HB2 0.11 0.01 0.05 -0.04 1.90 2.04 1s04A12 ARG 61 HB3 0.08 0.06 -0.07 -0.04 1.80 1.83 1s04A12 ARG 61 HG2 0.07 -0.03 0.00 -0.04 1.67 1.67 1s04A12 ARG 61 HG3 0.07 0.01 -0.05 -0.04 1.67 1.65 1s04A12 ARG 61 HD2 0.06 0.02 -0.13 -0.04 3.22 3.13 1s04A12 ARG 61 HD3 0.04 0.03 -0.08 -0.04 3.22 3.17 1s04A12 GLU 62 H 0.08 0.08 -0.35 -0.55 8.60 7.86 1s04A12 GLU 62 HA 0.07 0.14 0.38 -0.75 4.29 4.13 1s04A12 GLU 62 HB2 0.12 -0.13 0.16 -0.04 2.09 2.20 1s04A12 GLU 62 HB3 0.26 0.07 -0.01 -0.04 1.99 2.27 1s04A12 GLU 62 HG2 0.09 0.04 0.05 -0.04 2.34 2.48 1s04A12 GLU 62 HG3 0.09 0.09 0.03 -0.04 2.34 2.51 1s04A12 MET 63 H -0.10 0.32 -0.24 -0.55 8.47 7.91 1s04A12 MET 63 HA -0.97 0.09 0.36 -0.75 4.52 3.25 1s04A12 MET 63 HB2 -0.28 -0.01 0.09 -0.04 2.15 1.91 1s04A12 MET 63 HB3 -0.23 0.06 -0.13 -0.04 2.03 1.68 1s04A12 MET 63 HG2 -1.33 0.07 -0.07 -0.04 2.63 1.26 1s04A12 MET 63 HG3 -1.05 -0.01 -0.18 -0.04 2.56 1.28 1s04A12 MET 63 HE3 -0.14 0.03 -0.18 -0.04 2.10 1.76 1s04A12 LEU 64 H 0.03 0.72 -0.09 -0.55 8.37 8.49 1s04A12 LEU 64 HA 0.02 0.08 0.04 -0.75 4.35 3.73 1s04A12 LEU 64 HB2 0.09 0.05 0.02 -0.04 1.64 1.76 1s04A12 LEU 64 HB3 0.08 -0.15 -0.00 -0.04 1.64 1.52 1s04A12 LEU 64 HG 0.22 -0.01 -0.07 -0.04 1.64 1.74 1s04A12 LEU 64 HD13 0.33 -0.08 -0.21 -0.04 0.93 0.93 1s04A12 LEU 64 HD23 0.24 0.00 -0.05 -0.04 0.89 1.04 1s04A12 GLU 65 H 0.02 0.36 -0.46 -0.55 8.60 7.96 1s04A12 GLU 65 HA 0.03 -0.00 0.47 -0.75 4.29 4.03 1s04A12 GLU 65 HB2 0.04 0.00 0.18 -0.04 2.09 2.28 1s04A12 GLU 65 HB3 0.04 0.01 -0.03 -0.04 1.99 1.96 1s04A12 GLU 65 HG2 0.03 -0.07 -0.01 -0.04 2.34 2.25 1s04A12 GLU 65 HG3 0.05 0.05 0.00 -0.04 2.34 2.40 1s04A12 LYS 66 H 0.00 0.51 -0.16 -0.55 8.42 8.22 1s04A12 LYS 66 HA 0.06 0.09 0.60 -0.75 4.32 4.32 1s04A12 LYS 66 HB2 0.20 0.08 0.13 -0.04 1.87 2.24 1s04A12 LYS 66 HB3 0.22 -0.09 0.11 -0.04 1.79 1.99 1s04A12 LYS 66 HG2 0.22 -0.01 -0.04 -0.04 1.46 1.59 1s04A12 LYS 66 HG3 0.10 0.05 0.02 -0.04 1.46 1.59 1s04A12 LYS 66 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 1s04A12 LYS 66 HD3 0.12 -0.04 -0.02 -0.04 1.68 1.70 1s04A12 LYS 66 HE2 0.15 0.00 -0.02 -0.04 2.99 3.08 1s04A12 LYS 66 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 1s04A12 GLU 67 H -0.10 0.37 0.15 -0.55 8.60 8.48 1s04A12 GLU 67 HA 0.02 0.06 0.37 -0.75 4.29 3.99 1s04A12 GLU 67 HB2 -0.17 -0.02 0.08 -0.04 2.09 1.94 1s04A12 GLU 67 HB3 -0.04 0.05 -0.21 -0.04 1.99 1.75 1s04A12 GLU 67 HG2 0.02 -0.07 -0.04 -0.04 2.34 2.21 1s04A12 GLU 67 HG3 -0.03 -0.07 -0.11 -0.04 2.34 2.08 1s04A12 GLY 68 H -0.02 0.06 -0.22 -0.55 8.43 7.71 1s04A12 GLY 68 HA2 0.01 0.14 0.27 -0.51 4.01 3.93 1s04A12 GLY 68 HA3 0.01 0.18 0.70 -0.51 4.01 4.39 1s04A12 LEU 69 H 0.02 0.32 0.14 -0.55 8.37 8.31 1s04A12 LEU 69 HA 0.06 0.01 0.38 -0.75 4.35 4.05 1s04A12 LEU 69 HB2 0.04 -0.05 0.05 -0.04 1.64 1.64 1s04A12 LEU 69 HB3 0.02 0.04 0.12 -0.04 1.64 1.78 1s04A12 LEU 69 HG 0.01 0.17 -0.40 -0.04 1.64 1.38 1s04A12 LEU 69 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 1s04A12 LEU 69 HD23 -0.00 -0.04 -0.28 -0.04 0.89 0.53 1s04A12 GLU 70 H 0.01 0.15 -0.08 -0.55 8.60 8.13 1s04A12 GLU 70 HA 0.01 0.16 0.27 -0.75 4.29 3.97 1s04A12 GLU 70 HB2 0.01 -0.02 0.03 -0.04 2.09 2.06 1s04A12 GLU 70 HB3 0.00 0.10 -0.07 -0.04 1.99 1.98 1s04A12 GLU 70 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 1s04A12 GLU 70 HG3 -0.00 -0.04 -0.04 -0.04 2.34 2.21 1s04A12 ASN 71 H 0.02 -0.03 -1.03 -0.55 8.53 6.94 1s04A12 ASN 71 HA 0.01 0.17 0.59 -0.75 4.76 4.78 1s04A12 ASN 71 HB2 0.01 0.06 -0.21 -0.04 2.88 2.70 1s04A12 ASN 71 HB3 0.01 0.05 0.04 -0.04 2.79 2.86 1s04A12 ASN 71 HD21 0.01 0.46 0.18 -0.04 7.03 7.64 1s04A12 ASN 71 HD22 0.01 -0.08 0.02 -0.04 7.74 7.65 1s04A12 VAL 72 H 0.04 0.10 -0.64 -0.55 8.24 7.19 1s04A12 VAL 72 HA 0.04 0.24 0.63 -0.75 4.13 4.29 1s04A12 VAL 72 HB 0.08 -0.01 -0.01 -0.04 2.12 2.15 1s04A12 VAL 72 HG13 0.12 -0.06 -0.17 -0.04 0.97 0.82 1s04A12 VAL 72 HG23 -0.00 0.06 -0.40 -0.04 0.95 0.57 1s04A12 LEU 73 H 0.06 0.96 0.23 -0.55 8.37 9.07 1s04A12 LEU 73 HA 0.05 0.28 0.92 -0.75 4.35 4.85 1s04A12 LEU 73 HB2 0.22 -0.04 -0.12 -0.04 1.64 1.67 1s04A12 LEU 73 HB3 0.05 -0.14 0.12 -0.04 1.64 1.63 1s04A12 LEU 73 HG 0.03 0.13 -0.05 -0.04 1.64 1.70 1s04A12 LEU 73 HD13 0.28 0.00 -0.03 -0.04 0.93 1.14 1s04A12 LEU 73 HD23 -0.08 -0.05 -0.05 -0.04 0.89 0.67 1s04A12 PRO 74 HA -0.02 0.04 0.60 -0.51 4.44 4.56 1s04A12 PRO 74 HB2 -0.05 0.00 0.00 -0.04 2.28 2.19 1s04A12 PRO 74 HB3 -0.02 0.13 0.07 -0.04 2.02 2.16 1s04A12 PRO 74 HG2 -0.10 -0.04 0.09 -0.04 2.03 1.94 1s04A12 PRO 74 HG3 -0.03 0.13 -0.02 -0.04 2.03 2.07 1s04A12 PRO 74 HD2 -0.06 0.04 0.16 -0.04 3.68 3.78 1s04A12 PRO 74 HD3 -0.00 0.30 -0.21 -0.04 3.65 3.70 1s04A12 GLY 75 H -0.03 0.20 0.15 -0.55 8.43 8.20 1s04A12 GLY 75 HA2 -0.04 0.02 0.33 -0.51 4.01 3.82 1s04A12 GLY 75 HA3 -0.05 0.17 0.77 -0.51 4.01 4.39 1s04A12 VAL 76 H -0.04 0.24 -0.42 -0.55 8.24 7.47 1s04A12 VAL 76 HA -0.06 -0.01 0.23 -0.75 4.13 3.54 1s04A12 VAL 76 HB -0.05 0.09 0.00 -0.04 2.12 2.13 1s04A12 VAL 76 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.70 1s04A12 VAL 76 HG23 -0.09 -0.08 -0.05 -0.04 0.95 0.70 1s04A12 LYS 77 H -0.05 0.01 0.16 -0.55 8.42 7.97 1s04A12 LYS 77 HA -0.03 0.27 0.71 -0.75 4.32 4.52 1s04A12 LYS 77 HB2 -0.04 -0.12 0.13 -0.04 1.87 1.80 1s04A12 LYS 77 HB3 -0.03 0.02 0.07 -0.04 1.79 1.81 1s04A12 LYS 77 HG2 -0.03 0.16 -0.01 -0.04 1.46 1.54 1s04A12 LYS 77 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 1s04A12 LYS 77 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1s04A12 LYS 77 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.59 1s04A12 LYS 77 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 1s04A12 LYS 77 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 1s04A12 SER 78 H -0.04 0.08 0.11 -0.55 8.46 8.07 1s04A12 SER 78 HA -0.01 0.25 0.39 -0.75 4.49 4.36 1s04A12 SER 78 HB2 -0.02 -0.09 -0.11 -0.04 3.95 3.69 1s04A12 SER 78 HB3 -0.01 -0.14 0.12 -0.04 3.93 3.86 1s04A12 ILE 79 H -0.00 0.30 0.13 -0.55 8.25 8.13 1s04A12 ILE 79 HA 0.01 0.09 0.37 -0.75 4.18 3.89 1s04A12 ILE 79 HB 0.02 0.03 0.10 -0.04 1.89 2.00 1s04A12 ILE 79 HG12 0.03 -0.02 0.01 -0.04 1.49 1.46 1s04A12 ILE 79 HG13 0.01 -0.01 0.10 -0.04 1.21 1.26 1s04A12 ILE 79 HG23 0.05 0.02 -0.03 -0.04 0.93 0.93 1s04A12 ILE 79 HD13 0.03 0.05 -0.02 -0.04 0.88 0.89 1s04A12 GLU 80 H -0.01 0.11 -0.23 -0.55 8.60 7.92 1s04A12 GLU 80 HA -0.01 0.11 0.41 -0.75 4.29 4.05 1s04A12 GLU 80 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.08 1s04A12 GLU 80 HB3 -0.02 0.08 -0.09 -0.04 1.99 1.92 1s04A12 GLU 80 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 1s04A12 GLU 80 HG3 0.00 0.05 0.00 -0.04 2.34 2.35 1s04A12 GLU 81 H -0.05 0.03 -0.21 -0.55 8.60 7.83 1s04A12 GLU 81 HA -0.08 0.12 0.39 -0.75 4.29 3.96 1s04A12 GLU 81 HB2 -0.06 -0.17 0.20 -0.04 2.09 2.03 1s04A12 GLU 81 HB3 -0.08 0.01 0.03 -0.04 1.99 1.91 1s04A12 GLU 81 HG2 -0.05 0.02 0.01 -0.04 2.34 2.28 1s04A12 GLU 81 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 1s04A12 GLY 82 H -0.12 0.62 -0.20 -0.55 8.43 8.18 1s04A12 GLY 82 HA2 -0.35 0.05 0.37 -0.51 4.01 3.58 1s04A12 GLY 82 HA3 -0.26 0.08 0.27 -0.51 4.01 3.59 1s04A12 ILE 83 H -0.17 0.48 -0.13 -0.55 8.25 7.88 1s04A12 ILE 83 HA -0.21 -0.02 0.37 -0.75 4.18 3.56 1s04A12 ILE 83 HB -0.02 0.20 0.16 -0.04 1.89 2.18 1s04A12 ILE 83 HG12 0.21 -0.16 0.00 -0.04 1.49 1.50 1s04A12 ILE 83 HG13 0.13 -0.03 -0.02 -0.04 1.21 1.25 1s04A12 ILE 83 HG23 0.08 -0.02 -0.05 -0.04 0.93 0.90 1s04A12 ILE 83 HD13 0.06 -0.01 -0.03 -0.04 0.88 0.86 1s04A12 GLN 84 H -0.17 0.38 -0.38 -0.55 8.47 7.75 1s04A12 GLN 84 HA -0.09 0.01 0.38 -0.75 4.36 3.91 1s04A12 GLN 84 HB2 -0.12 0.14 0.22 -0.04 2.15 2.35 1s04A12 GLN 84 HB3 -0.11 0.00 -0.01 -0.04 2.02 1.86 1s04A12 GLN 84 HG2 -0.06 -0.01 0.02 -0.04 2.40 2.31 1s04A12 GLN 84 HG3 -0.06 -0.01 0.06 -0.04 2.39 2.33 1s04A12 GLN 84 HE21 -0.04 -0.04 -0.10 -0.04 6.97 6.75 1s04A12 GLN 84 HE22 -0.03 -0.06 -0.08 -0.04 7.69 7.49 1s04A12 VAL 85 H -0.35 0.43 -0.25 -0.55 8.24 7.52 1s04A12 VAL 85 HA -0.15 0.04 0.47 -0.75 4.13 3.73 1s04A12 VAL 85 HB -0.45 0.22 0.24 -0.04 2.12 2.09 1s04A12 VAL 85 HG13 0.14 -0.01 -0.13 -0.04 0.97 0.93 1s04A12 VAL 85 HG23 -0.08 -0.00 0.02 -0.04 0.95 0.85 1s04A12 TYR 86 H -0.57 0.35 -0.13 -0.55 8.29 7.40 1s04A12 TYR 86 HA -0.43 0.04 0.53 -0.75 4.56 3.94 1s04A12 TYR 86 HB2 -0.38 0.13 0.12 -0.04 3.06 2.89 1s04A12 TYR 86 HB3 -0.30 -0.09 0.08 -0.04 2.98 2.63 1s04A12 TYR 86 HD2 -0.61 -0.06 -0.10 -0.04 7.15 6.34 1s04A12 TYR 86 HE2 -0.03 -0.01 -0.13 -0.04 6.85 6.64 1s04A12 ARG 87 H -0.05 0.38 -0.25 -0.55 8.46 7.98 1s04A12 ARG 87 HA 0.11 0.14 0.50 -0.75 4.34 4.34 1s04A12 ARG 87 HB2 -0.01 0.04 0.12 -0.04 1.90 2.01 1s04A12 ARG 87 HB3 -0.02 0.02 -0.00 -0.04 1.80 1.76 1s04A12 ARG 87 HG2 0.08 -0.01 0.05 -0.04 1.67 1.75 1s04A12 ARG 87 HG3 0.07 -0.06 -0.02 -0.04 1.67 1.61 1s04A12 ARG 87 HD2 0.00 0.03 -0.03 -0.04 3.22 3.19 1s04A12 ARG 87 HD3 0.03 -0.05 0.00 -0.04 3.22 3.16 1s04A12 ARG 88 H -0.11 0.58 0.01 -0.55 8.46 8.38 1s04A12 ARG 88 HA -0.10 0.01 0.39 -0.75 4.34 3.89 1s04A12 ARG 88 HB2 -0.24 -0.05 0.04 -0.04 1.90 1.61 1s04A12 ARG 88 HB3 -0.15 -0.03 0.12 -0.04 1.80 1.69 1s04A12 ARG 88 HG2 -0.21 0.10 0.34 -0.04 1.67 1.86 1s04A12 ARG 88 HG3 -0.52 0.06 0.01 -0.04 1.67 1.18 1s04A12 ARG 88 HD2 -0.36 -0.04 0.04 -0.04 3.22 2.82 1s04A12 ARG 88 HD3 -0.33 -0.03 -0.01 -0.04 3.22 2.81 1s04A12 PHE 89 H -0.18 0.29 -0.30 -0.55 8.34 7.60 1s04A12 PHE 89 HA -0.19 0.04 0.54 -0.75 4.62 4.25 1s04A12 PHE 89 HB2 -0.85 0.19 0.27 -0.04 3.15 2.72 1s04A12 PHE 89 HB3 -1.30 -0.07 -0.01 -0.04 3.06 1.64 1s04A12 PHE 89 HD2 -0.16 0.08 0.03 -0.04 7.28 7.19 1s04A12 PHE 89 HE2 -0.03 -0.03 0.00 -0.04 7.38 7.28 1s04A12 PHE 89 HZ -0.05 -0.05 0.00 -0.04 7.32 7.18 1s04A12 TYR 90 H -0.30 0.55 -0.03 -0.55 8.29 7.96 1s04A12 TYR 90 HA 0.12 0.08 0.91 -0.75 4.56 4.92 1s04A12 TYR 90 HB2 0.20 0.07 0.07 -0.04 3.06 3.35 1s04A12 TYR 90 HB3 0.13 -0.10 0.10 -0.04 2.98 3.08 1s04A12 TYR 90 HD2 0.19 0.04 -0.02 -0.04 7.15 7.33 1s04A12 TYR 90 HE2 -0.08 -0.01 0.02 -0.04 6.85 6.73 1s04A12 ASP 91 H 0.19 0.05 0.16 -0.55 8.40 8.25 1s04A12 ASP 91 HA 0.10 0.21 0.43 -0.75 4.63 4.61 1s04A12 ASP 91 HB2 0.11 -0.31 0.09 -0.04 2.71 2.56 1s04A12 ASP 91 HB3 0.08 -0.01 0.17 -0.04 2.70 2.90 1s04A12 GLU 92 H 0.08 0.19 0.24 -0.55 8.60 8.56 1s04A12 GLU 92 HA 0.13 0.16 0.51 -0.75 4.29 4.34 1s04A12 GLU 92 HB2 0.07 0.02 0.07 -0.04 2.09 2.21 1s04A12 GLU 92 HB3 0.07 0.09 0.15 -0.04 1.99 2.25 1s04A12 GLU 92 HG2 0.05 -0.23 0.20 -0.04 2.34 2.32 1s04A12 GLU 92 HG3 0.05 0.04 -0.06 -0.04 2.34 2.33 1s04A12 GLU 93 H 0.07 0.07 -0.01 -0.55 8.60 8.18 1s04A12 GLU 93 HA 0.05 0.17 0.46 -0.75 4.29 4.22 1s04A12 GLU 93 HB2 0.04 -0.04 0.13 -0.04 2.09 2.19 1s04A12 GLU 93 HB3 0.04 0.06 -0.04 -0.04 1.99 2.01 1s04A12 GLU 93 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 1s04A12 GLU 93 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1s04A12 LYS 94 H 0.09 0.02 -0.15 -0.55 8.42 7.83 1s04A12 LYS 94 HA 0.12 0.12 0.36 -0.75 4.32 4.17 1s04A12 LYS 94 HB2 0.17 0.06 0.08 -0.04 1.87 2.14 1s04A12 LYS 94 HB3 0.11 -0.05 0.12 -0.04 1.79 1.93 1s04A12 LYS 94 HG2 0.17 0.14 0.05 -0.04 1.46 1.77 1s04A12 LYS 94 HG3 0.16 0.07 -0.37 -0.04 1.46 1.28 1s04A12 LYS 94 HD2 0.13 -0.06 0.12 -0.04 1.69 1.83 1s04A12 LYS 94 HD3 0.16 0.03 0.06 -0.04 1.68 1.89 1s04A12 LYS 94 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 1s04A12 LYS 94 HE3 0.09 0.03 -0.03 -0.04 2.99 3.05 1s04A12 GLU 95 H 0.15 0.38 -0.47 -0.55 8.60 8.12 1s04A12 GLU 95 HA 0.15 0.05 0.46 -0.75 4.29 4.20 1s04A12 GLU 95 HB2 0.26 0.28 0.07 -0.04 2.09 2.66 1s04A12 GLU 95 HB3 0.20 0.03 0.09 -0.04 1.99 2.27 1s04A12 GLU 95 HG2 0.15 0.08 0.05 -0.04 2.34 2.57 1s04A12 GLU 95 HG3 0.51 -0.02 -0.04 -0.04 2.34 2.75 1s04A12 LYS 96 H 0.10 0.54 -0.09 -0.55 8.42 8.41 1s04A12 LYS 96 HA 0.06 0.01 0.38 -0.75 4.32 4.02 1s04A12 LYS 96 HB2 0.06 0.09 0.20 -0.04 1.87 2.18 1s04A12 LYS 96 HB3 0.04 -0.01 0.07 -0.04 1.79 1.84 1s04A12 LYS 96 HG2 0.06 -0.03 0.06 -0.04 1.46 1.52 1s04A12 LYS 96 HG3 0.10 -0.08 0.06 -0.04 1.46 1.50 1s04A12 LYS 96 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 1s04A12 LYS 96 HD3 0.05 -0.03 0.01 -0.04 1.68 1.66 1s04A12 LYS 96 HE2 0.09 -0.07 0.02 -0.04 2.99 2.99 1s04A12 LYS 96 HE3 0.07 0.00 -0.00 -0.04 2.99 3.03 1s04A12 LYS 97 H 0.05 0.09 -0.91 -0.55 8.42 7.09 1s04A12 LYS 97 HA -0.09 0.02 0.49 -0.75 4.32 3.99 1s04A12 LYS 97 HB2 -0.05 0.04 0.03 -0.04 1.87 1.85 1s04A12 LYS 97 HB3 -0.09 0.11 0.21 -0.04 1.79 1.98 1s04A12 LYS 97 HG2 -0.65 -0.03 -0.07 -0.04 1.46 0.68 1s04A12 LYS 97 HG3 -0.29 0.03 0.00 -0.04 1.46 1.16 1s04A12 LYS 97 HD2 -0.07 -0.06 -0.08 -0.04 1.69 1.44 1s04A12 LYS 97 HD3 -0.13 -0.04 -0.03 -0.04 1.68 1.44 1s04A12 LYS 97 HE2 -0.13 0.03 -0.00 -0.04 2.99 2.85 1s04A12 LYS 97 HE3 -0.07 0.00 -0.02 -0.04 2.99 2.86 1s04A12 TYR 98 H 0.17 0.37 0.10 -0.55 8.29 8.38 1s04A12 TYR 98 HA 0.02 0.12 0.74 -0.75 4.56 4.68 1s04A12 TYR 98 HB2 0.00 -0.04 0.20 -0.04 3.06 3.18 1s04A12 TYR 98 HB3 0.04 -0.02 -0.00 -0.04 2.98 2.96 1s04A12 TYR 98 HD2 0.01 0.11 0.06 -0.04 7.15 7.29 1s04A12 TYR 98 HE2 -0.01 -0.06 -0.01 -0.04 6.85 6.73 1s04A12 GLY 99 H 0.14 0.18 0.30 -0.55 8.43 8.51 1s04A12 GLY 99 HA2 0.02 0.04 0.27 -0.51 4.01 3.84 1s04A12 GLY 99 HA3 0.02 0.29 0.90 -0.51 4.01 4.71 1s04A12 VAL 100 H -0.10 0.34 -0.03 -0.55 8.24 7.91 1s04A12 VAL 100 HA -0.42 0.14 0.76 -0.75 4.13 3.86 1s04A12 VAL 100 HB -0.44 -0.01 -0.34 -0.04 2.12 1.29 1s04A12 VAL 100 HG13 -1.52 -0.02 -0.20 -0.04 0.97 -0.81 1s04A12 VAL 100 HG23 -0.63 -0.01 -0.42 -0.04 0.95 -0.16 1s04A12 VAL 101 H -0.29 0.17 -0.09 -0.55 8.24 7.48 1s04A12 VAL 101 HA -0.06 0.12 0.94 -0.75 4.13 4.38 1s04A12 VAL 101 HB -0.29 0.14 0.11 -0.04 2.12 2.04 1s04A12 VAL 101 HG13 -0.34 -0.03 -0.17 -0.04 0.97 0.39 1s04A12 VAL 101 HG23 -0.07 -0.07 0.13 -0.04 0.95 0.91 1s04A12 ALA 102 H 0.05 0.14 -0.20 -0.55 8.40 7.85 1s04A12 ALA 102 HA -0.09 -0.03 0.54 -0.75 4.34 4.01 1s04A12 ALA 102 HB3 -0.10 0.01 -0.04 -0.04 1.41 1.24 1s04A12 ILE 103 H -0.04 0.30 0.34 -0.55 8.25 8.29 1s04A12 ILE 103 HA -0.02 0.09 0.87 -0.75 4.18 4.36 1s04A12 ILE 103 HB -0.01 0.09 0.15 -0.04 1.89 2.08 1s04A12 ILE 103 HG12 -0.05 0.04 -0.04 -0.04 1.49 1.40 1s04A12 ILE 103 HG13 -0.08 -0.15 -0.21 -0.04 1.21 0.73 1s04A12 ILE 103 HG23 0.00 0.05 -0.12 -0.04 0.93 0.82 1s04A12 ILE 103 HD13 -0.03 0.03 0.08 -0.04 0.88 0.91 1s04A12 GLU 104 H 0.00 0.91 0.39 -0.55 8.60 9.35 1s04A12 GLU 104 HA 0.02 0.12 0.86 -0.75 4.29 4.53 1s04A12 GLU 104 HB2 0.01 0.00 0.03 -0.04 2.09 2.10 1s04A12 GLU 104 HB3 0.01 -0.16 0.21 -0.04 1.99 2.01 1s04A12 GLU 104 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.21 1s04A12 GLU 104 HG3 0.02 0.14 0.03 -0.04 2.34 2.50 1s04A12 ILE 105 H 0.03 0.21 0.14 -0.55 8.25 8.09 1s04A12 ILE 105 HA 0.03 0.10 0.75 -0.75 4.18 4.31 1s04A12 ILE 105 HB 0.06 -0.12 -0.11 -0.04 1.89 1.68 1s04A12 ILE 105 HG12 0.07 0.08 -0.45 -0.04 1.49 1.15 1s04A12 ILE 105 HG13 0.12 -0.07 -0.16 -0.04 1.21 1.06 1s04A12 ILE 105 HG23 0.06 -0.01 -0.26 -0.04 0.93 0.68 1s04A12 ILE 105 HD13 0.06 0.05 -0.10 -0.04 0.88 0.85 1s04A12 GLU 106 H 0.03 -0.01 -0.13 -0.55 8.60 7.94 1s04A12 GLU 106 HA 0.03 0.21 0.51 -0.75 4.29 4.28 1s04A12 GLU 106 HB2 0.01 0.13 -0.26 -0.04 2.09 1.93 1s04A12 GLU 106 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1s04A12 GLU 106 HG2 0.00 -0.06 -0.07 -0.04 2.34 2.17 1s04A12 GLU 106 HG3 0.01 0.02 -0.22 -0.04 2.34 2.10 1s04A12 PRO 107 HA 0.01 0.18 0.82 -0.51 4.44 4.94 1s04A12 PRO 107 HB2 0.06 -0.02 0.01 -0.04 2.28 2.28 1s04A12 PRO 107 HB3 0.10 -0.04 -0.12 -0.04 2.02 1.91 1s04A12 PRO 107 HG2 0.06 0.03 0.01 -0.04 2.03 2.09 1s04A12 PRO 107 HG3 0.09 0.02 -0.44 -0.04 2.03 1.67 1s04A12 PRO 107 HD2 0.04 0.15 0.10 -0.04 3.68 3.93 1s04A12 PRO 107 HD3 0.06 0.09 -0.11 -0.04 3.65 3.65 1s04A12 LEU 108 H -0.02 0.19 0.21 -0.55 8.37 8.21 1s04A12 LEU 108 HA -0.03 0.12 0.59 -0.75 4.35 4.27 1s04A12 LEU 108 HB2 -0.05 -0.02 0.14 -0.04 1.64 1.67 1s04A12 LEU 108 HB3 -0.03 0.03 0.07 -0.04 1.64 1.67 1s04A12 LEU 108 HG -0.03 -0.03 0.07 -0.04 1.64 1.60 1s04A12 LEU 108 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1s04A12 LEU 108 HD23 -0.02 -0.01 0.07 -0.04 0.89 0.89 1s04A12 GLU 109 H -0.02 0.42 0.05 -0.55 8.60 8.50 1s04A12 GLU 109 HA -0.07 0.18 0.84 -0.75 4.29 4.49 1s04A12 GLU 109 HB2 0.02 -0.03 -0.18 -0.04 2.09 1.86 1s04A12 GLU 109 HB3 0.05 0.08 0.11 -0.04 1.99 2.20 1s04A12 GLU 109 HG2 0.08 0.07 0.12 -0.04 2.34 2.57 1s04A12 GLU 109 HG3 0.06 -0.00 0.12 -0.04 2.34 2.48 1s04A12 TYR 110 H 0.13 0.21 0.06 -0.55 8.29 8.14 1s04A12 TYR 110 HA 0.01 0.28 0.77 -0.75 4.56 4.87 1s04A12 TYR 110 HB2 0.02 -0.01 0.03 -0.04 3.06 3.05 1s04A12 TYR 110 HB3 0.01 0.00 0.08 -0.04 2.98 3.03 1s04A12 TYR 110 HD2 0.01 -0.00 0.02 -0.04 7.15 7.14 1s04A12 TYR 110 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80