============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 6 0.840 -13.687 -23.835 -4.991 -99.200 -91.000 PHE 9 1.000 -9.412 -22.547 -11.651 -99.200 -91.000 PHE 18 1.000 -25.774 -30.775 -1.282 -99.200 -91.000 PHE 23 1.000 -14.583 -36.571 -1.091 -99.200 -91.000 PHE 24 1.000 -14.051 -31.549 0.410 -99.200 -91.000 TYR 38 0.840 -0.287 -33.487 -10.314 -99.200 -91.000 HIS 47 0.900 1.858 -18.328 -17.071 -99.200 -91.000 HIS 51 0.900 -7.786 -26.540 -12.734 -99.200 -91.000 HIS 52 0.900 -0.196 -27.395 -13.403 -99.200 -91.000 TRP 62 1.040 -1.918 -25.152 5.232 -99.200 -91.000 TRP6 62 1.020 -4.000 -24.921 6.331 -99.200 -91.000 TRP 71 1.040 3.092 -13.874 16.287 -99.200 -91.000 TRP6 71 1.020 1.291 -12.584 16.969 -99.200 -91.000 TYR 88 0.840 -12.319 -19.071 13.523 -99.200 -91.000 PHE 97 1.000 -6.347 -21.798 1.967 -99.200 -91.000 TRP 102 1.040 -10.825 -33.595 -3.301 -99.200 -91.000 TRP6 102 1.020 -12.641 -32.917 -4.647 -99.200 -91.000 PHE 103 1.000 -12.198 -27.340 -8.496 -99.200 -91.000 HIS 104 0.900 -7.588 -24.995 -8.190 -99.200 -91.000 PHE 110 1.000 -9.099 -38.691 -10.080 -99.200 -91.000 TYR 118 0.840 -16.426 -37.312 -6.620 -99.200 -91.000 PHE 122 1.000 -19.883 -36.864 -2.247 -99.200 -91.000 TRP 125 1.040 -24.876 -41.442 -2.557 -99.200 -91.000 TRP6 125 1.020 -23.977 -40.537 -0.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxsA1 MET 1 HA 0.00 -0.03 0.13 -0.75 4.52 3.87 3kxsA1 MET 1 HB2 0.00 -0.08 0.03 -0.04 2.15 2.07 3kxsA1 MET 1 HB3 0.00 0.01 0.03 -0.04 2.03 2.03 3kxsA1 MET 1 HG2 0.00 0.01 -0.06 -0.04 2.63 2.54 3kxsA1 MET 1 HG3 0.00 -0.06 -0.25 -0.04 2.56 2.21 3kxsA1 MET 1 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 3kxsA1 ASP 2 H 0.00 0.14 -0.01 -0.55 8.40 7.99 3kxsA1 ASP 2 HA 0.01 0.22 0.96 -0.75 4.63 5.07 3kxsA1 ASP 2 HB2 0.01 0.04 -0.13 -0.04 2.71 2.58 3kxsA1 ASP 2 HB3 0.01 -0.04 0.15 -0.04 2.70 2.78 3kxsA1 ILE 3 H 0.01 0.26 0.00 -0.55 8.25 7.97 3kxsA1 ILE 3 HA 0.00 0.19 0.98 -0.75 4.18 4.59 3kxsA1 ILE 3 HB 0.00 0.02 0.04 -0.04 1.89 1.90 3kxsA1 ILE 3 HG12 0.00 0.03 -0.14 -0.04 1.49 1.35 3kxsA1 ILE 3 HG13 -0.00 0.02 -0.07 -0.04 1.21 1.12 3kxsA1 ILE 3 HG23 -0.01 -0.02 -0.26 -0.04 0.93 0.60 3kxsA1 ILE 3 HD13 -0.00 0.01 -0.19 -0.04 0.88 0.66 3kxsA1 ASP 4 H 0.01 0.21 0.12 -0.55 8.40 8.19 3kxsA1 ASP 4 HA 0.01 0.25 0.88 -0.75 4.63 5.02 3kxsA1 ASP 4 HB2 0.03 0.11 0.04 -0.04 2.71 2.85 3kxsA1 ASP 4 HB3 0.03 0.01 0.22 -0.04 2.70 2.93 3kxsA1 PRO 5 HA -0.03 0.11 0.25 -0.51 4.44 4.25 3kxsA1 PRO 5 HB2 -0.39 0.05 -0.06 -0.04 2.28 1.85 3kxsA1 PRO 5 HB3 -0.14 0.07 0.05 -0.04 2.02 1.96 3kxsA1 PRO 5 HG2 -0.57 0.00 -0.00 -0.04 2.03 1.41 3kxsA1 PRO 5 HG3 -0.22 0.10 0.04 -0.04 2.03 1.91 3kxsA1 PRO 5 HD2 -0.01 0.02 0.23 -0.04 3.68 3.89 3kxsA1 PRO 5 HD3 -0.05 0.31 0.16 -0.04 3.65 4.03 3kxsA1 TYR 6 H -0.02 0.03 -0.45 -0.55 8.29 7.30 3kxsA1 TYR 6 HA 0.06 0.20 0.57 -0.75 4.56 4.63 3kxsA1 TYR 6 HB2 -0.11 -0.11 -0.47 -0.04 3.06 2.33 3kxsA1 TYR 6 HB3 -0.25 -0.04 -0.31 -0.04 2.98 2.33 3kxsA1 TYR 6 HD2 -0.75 -0.06 -0.20 -0.04 7.15 6.10 3kxsA1 TYR 6 HE2 -0.31 0.05 -0.10 -0.04 6.85 6.44 3kxsA1 LYS 7 H 0.07 0.43 -0.23 -0.55 8.42 8.14 3kxsA1 LYS 7 HA 0.07 0.39 0.26 -0.75 4.32 4.29 3kxsA1 LYS 7 HB2 0.03 -0.09 0.17 -0.04 1.87 1.94 3kxsA1 LYS 7 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 3kxsA1 LYS 7 HG2 -0.00 0.01 -0.13 -0.04 1.46 1.29 3kxsA1 LYS 7 HG3 0.02 0.04 0.06 -0.04 1.46 1.53 3kxsA1 LYS 7 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 3kxsA1 LYS 7 HD3 -0.00 0.00 0.04 -0.04 1.68 1.67 3kxsA1 LYS 7 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3kxsA1 LYS 7 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 3kxsA1 GLU 8 H -0.07 0.18 -0.10 -0.55 8.60 8.06 3kxsA1 GLU 8 HA -0.14 0.11 0.53 -0.75 4.29 4.04 3kxsA1 GLU 8 HB2 -0.34 0.02 0.11 -0.04 2.09 1.84 3kxsA1 GLU 8 HB3 -0.20 -0.01 0.08 -0.04 1.99 1.82 3kxsA1 GLU 8 HG2 -0.42 0.01 -0.11 -0.04 2.34 1.79 3kxsA1 GLU 8 HG3 -1.76 0.02 -0.41 -0.04 2.34 0.16 3kxsA1 PHE 9 H 0.10 0.26 -0.78 -0.55 8.34 7.37 3kxsA1 PHE 9 HA 0.10 0.16 0.83 -0.75 4.62 4.95 3kxsA1 PHE 9 HB2 0.26 0.08 0.04 -0.04 3.15 3.48 3kxsA1 PHE 9 HB3 0.51 -0.03 0.13 -0.04 3.06 3.62 3kxsA1 PHE 9 HD2 -0.14 0.06 0.00 -0.04 7.28 7.16 3kxsA1 PHE 9 HE2 -0.25 -0.06 -0.14 -0.04 7.38 6.88 3kxsA1 PHE 9 HZ -0.13 0.09 -0.21 -0.04 7.32 7.03 3kxsA1 GLY 10 H 0.10 0.39 -0.24 -0.55 8.43 8.14 3kxsA1 GLY 10 HA2 0.08 0.03 0.30 -0.51 4.01 3.91 3kxsA1 GLY 10 HA3 0.15 0.05 0.47 -0.51 4.01 4.17 3kxsA1 ALA 11 H 0.18 0.38 -0.21 -0.55 8.40 8.21 3kxsA1 ALA 11 HA 0.05 0.25 0.89 -0.75 4.34 4.78 3kxsA1 ALA 11 HB3 -0.07 -0.01 -0.05 -0.04 1.41 1.25 3kxsA1 THR 12 H -0.11 0.32 0.16 -0.55 8.28 8.10 3kxsA1 THR 12 HA 0.07 0.10 0.59 -0.75 4.39 4.40 3kxsA1 THR 12 HB 0.01 -0.04 0.12 -0.04 4.32 4.37 3kxsA1 THR 12 HG23 0.01 0.06 -0.24 -0.04 1.22 1.01 3kxsA1 VAL 13 H 0.07 0.18 0.13 -0.55 8.24 8.08 3kxsA1 VAL 13 HA -0.12 0.15 0.45 -0.75 4.13 3.85 3kxsA1 VAL 13 HB 0.15 0.01 0.12 -0.04 2.12 2.35 3kxsA1 VAL 13 HG13 0.04 0.00 0.09 -0.04 0.97 1.06 3kxsA1 VAL 13 HG23 0.02 0.04 -0.12 -0.04 0.95 0.85 3kxsA1 GLU 14 H -0.02 0.05 -0.14 -0.55 8.60 7.94 3kxsA1 GLU 14 HA -0.01 0.14 0.39 -0.75 4.29 4.06 3kxsA1 GLU 14 HB2 -0.03 -0.03 0.01 -0.04 2.09 2.00 3kxsA1 GLU 14 HB3 -0.03 0.10 -0.00 -0.04 1.99 2.01 3kxsA1 GLU 14 HG2 -0.01 0.06 -0.00 -0.04 2.34 2.34 3kxsA1 GLU 14 HG3 -0.00 0.06 -0.00 -0.04 2.34 2.36 3kxsA1 LEU 15 H -0.08 -0.03 -0.33 -0.55 8.37 7.38 3kxsA1 LEU 15 HA -0.05 0.11 0.35 -0.75 4.35 4.01 3kxsA1 LEU 15 HB2 -0.06 -0.11 0.08 -0.04 1.64 1.52 3kxsA1 LEU 15 HB3 -0.12 0.02 0.07 -0.04 1.64 1.58 3kxsA1 LEU 15 HG 0.00 0.07 -0.16 -0.04 1.64 1.51 3kxsA1 LEU 15 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.84 3kxsA1 LEU 15 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 3kxsA1 LEU 16 H -0.21 0.17 -0.23 -0.55 8.37 7.55 3kxsA1 LEU 16 HA -0.03 0.10 0.53 -0.75 4.35 4.19 3kxsA1 LEU 16 HB2 -0.47 -0.07 0.09 -0.04 1.64 1.15 3kxsA1 LEU 16 HB3 -0.17 0.02 -0.02 -0.04 1.64 1.42 3kxsA1 LEU 16 HG 0.03 0.07 -0.03 -0.04 1.64 1.66 3kxsA1 LEU 16 HD13 -1.00 -0.05 -0.08 -0.04 0.93 -0.25 3kxsA1 LEU 16 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 3kxsA1 SER 17 H -0.04 0.11 -0.28 -0.55 8.46 7.70 3kxsA1 SER 17 HA 0.00 0.03 0.34 -0.75 4.49 4.12 3kxsA1 SER 17 HB2 0.02 -0.08 0.14 -0.04 3.95 3.99 3kxsA1 SER 17 HB3 0.03 -0.07 -0.02 -0.04 3.93 3.83 3kxsA1 PHE 18 H 0.16 0.27 -0.12 -0.55 8.34 8.10 3kxsA1 PHE 18 HA -0.05 -0.05 0.49 -0.75 4.62 4.25 3kxsA1 PHE 18 HB2 -0.06 0.04 0.11 -0.04 3.15 3.20 3kxsA1 PHE 18 HB3 -0.10 0.09 -0.13 -0.04 3.06 2.88 3kxsA1 PHE 18 HD2 -0.03 -0.03 0.01 -0.04 7.28 7.20 3kxsA1 PHE 18 HE2 0.01 0.15 0.05 -0.04 7.38 7.55 3kxsA1 PHE 18 HZ -0.01 0.02 -0.07 -0.04 7.32 7.22 3kxsA1 LEU 19 H -0.57 0.00 -0.05 -0.55 8.37 7.20 3kxsA1 LEU 19 HA -0.74 -0.06 0.35 -0.75 4.35 3.14 3kxsA1 LEU 19 HB2 -0.23 0.57 0.02 -0.04 1.64 1.95 3kxsA1 LEU 19 HB3 -0.21 -0.01 0.20 -0.04 1.64 1.57 3kxsA1 LEU 19 HG -1.63 -0.09 -0.00 -0.04 1.64 -0.12 3kxsA1 LEU 19 HD13 -0.70 -0.02 -0.13 -0.04 0.93 0.03 3kxsA1 LEU 19 HD23 -0.77 -0.04 -0.03 -0.04 0.89 0.02 3kxsA1 PRO 20 HA -0.07 0.07 0.34 -0.51 4.44 4.27 3kxsA1 PRO 20 HB2 0.01 -0.13 0.02 -0.04 2.28 2.13 3kxsA1 PRO 20 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 3kxsA1 PRO 20 HG2 0.01 -0.02 0.05 -0.04 2.03 2.02 3kxsA1 PRO 20 HG3 0.13 0.09 0.06 -0.04 2.03 2.27 3kxsA1 PRO 20 HD2 -0.66 0.12 0.16 -0.04 3.68 3.26 3kxsA1 PRO 20 HD3 -0.13 0.13 0.17 -0.04 3.65 3.78 3kxsA1 SER 21 H 0.02 0.13 0.19 -0.55 8.46 8.25 3kxsA1 SER 21 HA 0.18 0.15 0.52 -0.75 4.49 4.58 3kxsA1 SER 21 HB2 0.04 -0.08 0.11 -0.04 3.95 3.98 3kxsA1 SER 21 HB3 0.05 0.03 0.07 -0.04 3.93 4.04 3kxsA1 ASP 22 H 0.03 0.06 -0.15 -0.55 8.40 7.79 3kxsA1 ASP 22 HA 0.02 0.13 0.24 -0.75 4.63 4.27 3kxsA1 ASP 22 HB2 0.02 0.04 -0.00 -0.04 2.71 2.72 3kxsA1 ASP 22 HB3 0.02 -0.01 0.06 -0.04 2.70 2.72 3kxsA1 PHE 23 H -0.01 0.36 -0.71 -0.55 8.34 7.43 3kxsA1 PHE 23 HA -0.16 0.02 0.46 -0.75 4.62 4.18 3kxsA1 PHE 23 HB2 -0.25 -0.10 0.04 -0.04 3.15 2.79 3kxsA1 PHE 23 HB3 -0.80 0.28 0.00 -0.04 3.06 2.51 3kxsA1 PHE 23 HD2 -1.19 0.04 -0.09 -0.04 7.28 5.99 3kxsA1 PHE 23 HE2 -0.97 -0.06 -0.04 -0.04 7.38 6.27 3kxsA1 PHE 23 HZ 0.19 -0.07 -0.03 -0.04 7.32 7.36 3kxsA1 PHE 24 H -0.07 0.39 -0.21 -0.55 8.34 7.89 3kxsA1 PHE 24 HA -0.74 0.06 0.48 -0.75 4.62 3.67 3kxsA1 PHE 24 HB2 -0.15 0.01 0.04 -0.04 3.15 3.00 3kxsA1 PHE 24 HB3 -0.17 0.03 -0.05 -0.04 3.06 2.83 3kxsA1 PHE 24 HD2 -0.43 0.04 0.01 -0.04 7.28 6.86 3kxsA1 PHE 24 HE2 -0.47 0.05 -0.10 -0.04 7.38 6.82 3kxsA1 PHE 24 HZ -0.29 0.22 0.02 -0.04 7.32 7.22 3kxsA1 PRO 25 HA -0.05 0.06 0.51 -0.51 4.44 4.46 3kxsA1 PRO 25 HB2 0.04 0.04 -0.04 -0.04 2.28 2.28 3kxsA1 PRO 25 HB3 -0.00 -0.06 0.09 -0.04 2.02 2.00 3kxsA1 PRO 25 HG2 0.12 -0.00 0.05 -0.04 2.03 2.15 3kxsA1 PRO 25 HG3 -0.07 0.07 0.06 -0.04 2.03 2.06 3kxsA1 PRO 25 HD2 0.16 0.06 0.19 -0.04 3.68 4.05 3kxsA1 PRO 25 HD3 -0.35 0.25 0.26 -0.04 3.65 3.77 3kxsA1 SER 26 H -0.01 0.04 0.12 -0.55 8.46 8.07 3kxsA1 SER 26 HA -0.03 0.21 0.48 -0.75 4.49 4.40 3kxsA1 SER 26 HB2 -0.01 -0.09 0.13 -0.04 3.95 3.95 3kxsA1 SER 26 HB3 0.00 0.13 0.13 -0.04 3.93 4.15 3kxsA1 VAL 27 H -0.15 0.17 0.13 -0.55 8.24 7.83 3kxsA1 VAL 27 HA -0.25 0.16 0.45 -0.75 4.13 3.74 3kxsA1 VAL 27 HB -0.43 -0.07 0.15 -0.04 2.12 1.72 3kxsA1 VAL 27 HG13 -1.43 0.01 -0.12 -0.04 0.97 -0.61 3kxsA1 VAL 27 HG23 -1.06 0.03 -0.01 -0.04 0.95 -0.13 3kxsA1 ARG 28 H -0.04 0.12 -0.02 -0.55 8.46 7.97 3kxsA1 ARG 28 HA 0.03 0.07 0.39 -0.75 4.34 4.08 3kxsA1 ARG 28 HB2 0.06 0.04 0.11 -0.04 1.90 2.06 3kxsA1 ARG 28 HB3 0.02 -0.07 0.06 -0.04 1.80 1.77 3kxsA1 ARG 28 HG2 0.03 0.03 -0.15 -0.04 1.67 1.54 3kxsA1 ARG 28 HG3 0.04 -0.00 -0.02 -0.04 1.67 1.65 3kxsA1 ARG 28 HD2 0.06 -0.01 0.01 -0.04 3.22 3.23 3kxsA1 ARG 28 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 3kxsA1 ASP 29 H -0.00 0.07 -0.28 -0.55 8.40 7.63 3kxsA1 ASP 29 HA 0.01 0.04 0.42 -0.75 4.63 4.34 3kxsA1 ASP 29 HB2 0.00 0.03 0.01 -0.04 2.71 2.71 3kxsA1 ASP 29 HB3 0.01 0.06 -0.13 -0.04 2.70 2.60 3kxsA1 LEU 30 H -0.02 0.44 -0.27 -0.55 8.37 7.98 3kxsA1 LEU 30 HA 0.04 0.04 0.47 -0.75 4.35 4.15 3kxsA1 LEU 30 HB2 -0.03 0.05 0.12 -0.04 1.64 1.74 3kxsA1 LEU 30 HB3 0.03 -0.08 -0.06 -0.04 1.64 1.50 3kxsA1 LEU 30 HG 0.04 0.07 -0.06 -0.04 1.64 1.65 3kxsA1 LEU 30 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 3kxsA1 LEU 30 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 3kxsA1 LEU 31 H -0.02 0.66 -0.09 -0.55 8.37 8.37 3kxsA1 LEU 31 HA 0.03 0.01 0.51 -0.75 4.35 4.14 3kxsA1 LEU 31 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 3kxsA1 LEU 31 HB3 0.05 -0.03 0.01 -0.04 1.64 1.62 3kxsA1 LEU 31 HG -0.07 0.15 -0.05 -0.04 1.64 1.63 3kxsA1 LEU 31 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 3kxsA1 LEU 31 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 3kxsA1 ASP 32 H 0.02 0.57 -0.01 -0.55 8.40 8.43 3kxsA1 ASP 32 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 3kxsA1 ASP 32 HB2 0.01 0.10 0.09 -0.04 2.71 2.88 3kxsA1 ASP 32 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 3kxsA1 THR 33 H 0.02 0.51 -0.30 -0.55 8.28 7.97 3kxsA1 THR 33 HA -0.00 0.02 0.50 -0.75 4.39 4.16 3kxsA1 THR 33 HB 0.04 0.13 0.11 -0.04 4.32 4.56 3kxsA1 THR 33 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 3kxsA1 ALA 34 H 0.05 0.52 -0.10 -0.55 8.40 8.32 3kxsA1 ALA 34 HA 0.21 0.01 0.44 -0.75 4.34 4.24 3kxsA1 ALA 34 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 3kxsA1 ALA 35 H 0.04 0.80 -0.02 -0.55 8.40 8.67 3kxsA1 ALA 35 HA 0.04 -0.02 0.52 -0.75 4.34 4.13 3kxsA1 ALA 35 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 3kxsA1 ALA 36 H -0.00 0.32 -0.42 -0.55 8.40 7.75 3kxsA1 ALA 36 HA -0.03 0.10 0.59 -0.75 4.34 4.25 3kxsA1 ALA 36 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.41 3kxsA1 LEU 37 H -0.10 0.35 -0.09 -0.55 8.37 7.98 3kxsA1 LEU 37 HA -0.27 0.25 1.13 -0.75 4.35 4.71 3kxsA1 LEU 37 HB2 -0.68 0.06 0.07 -0.04 1.64 1.06 3kxsA1 LEU 37 HB3 -0.88 -0.04 0.11 -0.04 1.64 0.79 3kxsA1 LEU 37 HG -0.22 0.01 -0.03 -0.04 1.64 1.36 3kxsA1 LEU 37 HD13 -0.09 -0.03 -0.09 -0.04 0.93 0.69 3kxsA1 LEU 37 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.65 3kxsA1 TYR 38 H -0.02 0.27 0.04 -0.55 8.29 8.04 3kxsA1 TYR 38 HA 0.02 0.17 0.94 -0.75 4.56 4.94 3kxsA1 TYR 38 HB2 -0.01 0.14 0.04 -0.04 3.06 3.19 3kxsA1 TYR 38 HB3 0.04 -0.10 0.09 -0.04 2.98 2.97 3kxsA1 TYR 38 HD2 -0.01 -0.03 -0.01 -0.04 7.15 7.06 3kxsA1 TYR 38 HE2 -0.08 0.03 -0.06 -0.04 6.85 6.69 3kxsA1 ARG 39 H 0.03 0.16 0.02 -0.55 8.46 8.13 3kxsA1 ARG 39 HA 0.07 0.05 0.44 -0.75 4.34 4.15 3kxsA1 ARG 39 HB2 0.02 0.31 0.26 -0.04 1.90 2.46 3kxsA1 ARG 39 HB3 0.02 -0.03 0.08 -0.04 1.80 1.83 3kxsA1 ARG 39 HG2 0.03 -0.06 0.03 -0.04 1.67 1.64 3kxsA1 ARG 39 HG3 0.03 -0.01 0.08 -0.04 1.67 1.73 3kxsA1 ARG 39 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.11 3kxsA1 ARG 39 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 3kxsA1 ASP 40 H 0.04 0.12 -0.31 -0.55 8.40 7.70 3kxsA1 ASP 40 HA 0.02 0.08 0.20 -0.75 4.63 4.18 3kxsA1 ASP 40 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 3kxsA1 ASP 40 HB3 0.01 0.04 -0.08 -0.04 2.70 2.63 3kxsA1 ALA 41 H 0.10 0.11 -0.05 -0.55 8.40 8.01 3kxsA1 ALA 41 HA -0.02 0.01 0.44 -0.75 4.34 4.03 3kxsA1 ALA 41 HB3 0.10 0.01 0.11 -0.04 1.41 1.60 3kxsA1 LEU 42 H 0.12 0.39 -0.51 -0.55 8.37 7.83 3kxsA1 LEU 42 HA 0.13 -0.02 0.24 -0.75 4.35 3.94 3kxsA1 LEU 42 HB2 0.10 0.11 0.12 -0.04 1.64 1.92 3kxsA1 LEU 42 HB3 0.08 -0.05 -0.08 -0.04 1.64 1.55 3kxsA1 LEU 42 HG 0.16 0.08 -0.06 -0.04 1.64 1.78 3kxsA1 LEU 42 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 3kxsA1 LEU 42 HD23 0.09 -0.03 -0.06 -0.04 0.89 0.84 3kxsA1 GLU 43 H 0.04 0.58 0.14 -0.55 8.60 8.82 3kxsA1 GLU 43 HA 0.02 0.10 0.82 -0.75 4.29 4.49 3kxsA1 GLU 43 HB2 0.02 0.03 0.09 -0.04 2.09 2.18 3kxsA1 GLU 43 HB3 0.01 -0.06 0.14 -0.04 1.99 2.05 3kxsA1 GLU 43 HG2 0.03 -0.03 0.05 -0.04 2.34 2.34 3kxsA1 GLU 43 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 3kxsA1 SER 44 H 0.00 0.23 -0.45 -0.55 8.46 7.69 3kxsA1 SER 44 HA -0.01 0.02 0.36 -0.75 4.49 4.10 3kxsA1 SER 44 HB2 -0.03 -0.09 0.16 -0.04 3.95 3.95 3kxsA1 SER 44 HB3 -0.02 0.22 0.15 -0.04 3.93 4.25 3kxsA1 PRO 45 HA -0.06 0.21 0.70 -0.51 4.44 4.78 3kxsA1 PRO 45 HB2 -0.06 -0.02 0.15 -0.04 2.28 2.31 3kxsA1 PRO 45 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 3kxsA1 PRO 45 HG2 -0.05 -0.00 -0.03 -0.04 2.03 1.91 3kxsA1 PRO 45 HG3 -0.03 0.02 0.05 -0.04 2.03 2.02 3kxsA1 PRO 45 HD2 -0.04 0.06 0.20 -0.04 3.68 3.86 3kxsA1 PRO 45 HD3 -0.02 0.15 0.13 -0.04 3.65 3.86 3kxsA1 GLU 46 H -0.09 0.17 -0.16 -0.55 8.60 7.97 3kxsA1 GLU 46 HA -0.23 0.22 1.03 -0.75 4.29 4.55 3kxsA1 GLU 46 HB2 -0.09 -0.04 0.04 -0.04 2.09 1.96 3kxsA1 GLU 46 HB3 -0.08 0.02 -0.01 -0.04 1.99 1.88 3kxsA1 GLU 46 HG2 -0.07 -0.08 -0.11 -0.04 2.34 2.04 3kxsA1 GLU 46 HG3 -0.05 0.01 -0.03 -0.04 2.34 2.23 3kxsA1 HIS 47 H -0.61 0.18 0.02 -0.55 8.41 7.46 3kxsA1 HIS 47 HA -0.02 0.17 0.65 -0.75 4.63 4.67 3kxsA1 HIS 47 HB2 0.01 -0.03 0.17 -0.04 3.26 3.37 3kxsA1 HIS 47 HB3 0.01 -0.00 0.06 -0.04 3.20 3.23 3kxsA1 HIS 47 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 3kxsA1 HIS 47 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72 3kxsA1 CYS 48 H -0.14 0.63 -0.14 -0.55 8.50 8.30 3kxsA1 CYS 48 HA -0.07 0.01 0.18 -0.75 4.58 3.95 3kxsA1 CYS 48 HB2 -1.11 -0.08 0.06 -0.04 2.97 1.79 3kxsA1 CYS 48 HB3 -0.31 0.00 0.05 -0.04 2.97 2.67 3kxsA1 SER 49 H 0.09 0.07 -0.50 -0.55 8.46 7.57 3kxsA1 SER 49 HA 0.12 0.22 0.41 -0.75 4.49 4.49 3kxsA1 SER 49 HB2 0.23 0.00 0.19 -0.04 3.95 4.33 3kxsA1 SER 49 HB3 0.20 0.28 0.07 -0.04 3.93 4.44 3kxsA1 PRO 50 HA 0.08 0.08 0.44 -0.51 4.44 4.53 3kxsA1 PRO 50 HB2 0.14 0.05 0.02 -0.04 2.28 2.45 3kxsA1 PRO 50 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 3kxsA1 PRO 50 HG2 -0.02 0.10 0.10 -0.04 2.03 2.17 3kxsA1 PRO 50 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 3kxsA1 PRO 50 HD2 0.13 0.11 0.23 -0.04 3.68 4.11 3kxsA1 PRO 50 HD3 0.08 0.23 0.24 -0.04 3.65 4.15 3kxsA1 HIS 51 H 0.21 0.15 -0.33 -0.55 8.41 7.89 3kxsA1 HIS 51 HA -0.29 0.08 0.41 -0.75 4.63 4.08 3kxsA1 HIS 51 HB2 -0.08 -0.01 0.01 -0.04 3.26 3.15 3kxsA1 HIS 51 HB3 -0.21 0.08 -0.04 -0.04 3.20 2.98 3kxsA1 HIS 51 HD2 0.12 0.01 0.03 -0.04 6.97 7.08 3kxsA1 HIS 51 HE1 -0.08 0.06 0.01 -0.04 7.75 7.69 3kxsA1 HIS 52 H 0.24 0.22 -0.25 -0.55 8.41 8.07 3kxsA1 HIS 52 HA -0.06 0.06 0.27 -0.75 4.63 4.15 3kxsA1 HIS 52 HB2 0.03 -0.00 0.09 -0.04 3.26 3.34 3kxsA1 HIS 52 HB3 0.01 0.12 -0.06 -0.04 3.20 3.23 3kxsA1 HIS 52 HD2 -0.01 0.05 -0.17 -0.04 6.97 6.79 3kxsA1 HIS 52 HE1 -0.03 0.07 -0.05 -0.04 7.75 7.69 3kxsA1 THR 53 H 0.14 0.38 -0.10 -0.55 8.28 8.15 3kxsA1 THR 53 HA 0.08 0.08 0.42 -0.75 4.39 4.22 3kxsA1 THR 53 HB 0.06 0.09 0.13 -0.04 4.32 4.56 3kxsA1 THR 53 HG23 0.05 -0.00 -0.08 -0.04 1.22 1.15 3kxsA1 ALA 54 H -0.03 0.64 -0.14 -0.55 8.40 8.32 3kxsA1 ALA 54 HA -0.04 0.01 0.46 -0.75 4.34 4.02 3kxsA1 ALA 54 HB3 -0.36 0.01 0.08 -0.04 1.41 1.11 3kxsA1 LEU 55 H -0.25 0.66 -0.09 -0.55 8.37 8.14 3kxsA1 LEU 55 HA -0.07 -0.05 0.40 -0.75 4.35 3.87 3kxsA1 LEU 55 HB2 -0.18 0.07 0.08 -0.04 1.64 1.57 3kxsA1 LEU 55 HB3 -0.09 0.10 0.14 -0.04 1.64 1.74 3kxsA1 LEU 55 HG -0.02 0.00 -0.17 -0.04 1.64 1.41 3kxsA1 LEU 55 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 3kxsA1 LEU 55 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.56 3kxsA1 ARG 56 H 0.00 0.84 -0.08 -0.55 8.46 8.67 3kxsA1 ARG 56 HA 0.05 -0.01 0.44 -0.75 4.34 4.06 3kxsA1 ARG 56 HB2 0.04 0.10 0.13 -0.04 1.90 2.13 3kxsA1 ARG 56 HB3 0.05 -0.06 -0.00 -0.04 1.80 1.75 3kxsA1 ARG 56 HG2 0.06 0.02 0.05 -0.04 1.67 1.75 3kxsA1 ARG 56 HG3 0.06 0.11 0.10 -0.04 1.67 1.90 3kxsA1 ARG 56 HD2 0.07 -0.13 -0.09 -0.04 3.22 3.04 3kxsA1 ARG 56 HD3 0.05 -0.02 0.01 -0.04 3.22 3.21 3kxsA1 GLN 57 H 0.02 0.44 -0.27 -0.55 8.47 8.11 3kxsA1 GLN 57 HA 0.06 0.03 0.39 -0.75 4.36 4.08 3kxsA1 GLN 57 HB2 0.05 0.06 0.08 -0.04 2.15 2.30 3kxsA1 GLN 57 HB3 0.06 -0.07 0.04 -0.04 2.02 2.01 3kxsA1 GLN 57 HG2 0.03 0.42 0.18 -0.04 2.40 2.98 3kxsA1 GLN 57 HG3 0.03 -0.08 0.01 -0.04 2.39 2.31 3kxsA1 GLN 57 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 3kxsA1 GLN 57 HE22 0.04 0.37 0.13 -0.04 7.69 8.19 3kxsA1 ALA 58 H 0.07 0.63 -0.07 -0.55 8.40 8.48 3kxsA1 ALA 58 HA 0.36 -0.01 0.35 -0.75 4.34 4.28 3kxsA1 ALA 58 HB3 0.14 0.01 0.06 -0.04 1.41 1.58 3kxsA1 ILE 59 H 0.12 0.63 -0.20 -0.55 8.25 8.25 3kxsA1 ILE 59 HA 0.18 -0.04 0.30 -0.75 4.18 3.87 3kxsA1 ILE 59 HB 0.09 0.17 0.16 -0.04 1.89 2.27 3kxsA1 ILE 59 HG12 0.08 -0.10 0.01 -0.04 1.49 1.44 3kxsA1 ILE 59 HG13 0.08 0.12 0.09 -0.04 1.21 1.46 3kxsA1 ILE 59 HG23 0.10 -0.03 -0.10 -0.04 0.93 0.86 3kxsA1 ILE 59 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 3kxsA1 LEU 60 H 0.10 0.52 -0.17 -0.55 8.37 8.28 3kxsA1 LEU 60 HA 0.07 -0.01 0.34 -0.75 4.35 3.99 3kxsA1 LEU 60 HB2 0.06 0.11 0.16 -0.04 1.64 1.93 3kxsA1 LEU 60 HB3 0.04 -0.07 0.04 -0.04 1.64 1.61 3kxsA1 LEU 60 HG 0.06 0.12 0.10 -0.04 1.64 1.88 3kxsA1 LEU 60 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 3kxsA1 LEU 60 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 3kxsA1 CYS 61 H 0.14 0.78 -0.16 -0.55 8.50 8.71 3kxsA1 CYS 61 HA 0.03 -0.03 0.43 -0.75 4.58 4.25 3kxsA1 CYS 61 HB2 0.19 0.06 0.09 -0.04 2.97 3.26 3kxsA1 CYS 61 HB3 0.37 0.09 0.16 -0.04 2.97 3.55 3kxsA1 TRP 62 H 0.21 0.76 -0.09 -0.55 7.97 8.31 3kxsA1 TRP 62 HA -0.46 -0.07 0.39 -0.75 4.62 3.72 3kxsA1 TRP 62 HB2 -0.15 0.02 0.10 -0.04 3.23 3.16 3kxsA1 TRP 62 HB3 -0.04 0.16 0.15 -0.04 3.23 3.47 3kxsA1 TRP 62 HD1 -0.01 0.06 -0.12 -0.04 7.22 7.10 3kxsA1 TRP 62 HE1 -0.00 -0.02 -0.04 -0.04 10.20 10.09 3kxsA1 TRP 62 HE3 -0.73 0.04 -0.01 -0.04 7.59 6.85 3kxsA1 TRP 62 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.39 3kxsA1 TRP 62 HZ3 -0.05 0.02 -0.21 -0.04 7.13 6.85 3kxsA1 TRP 62 HH2 -0.00 -0.02 -0.03 -0.04 7.19 7.09 3kxsA1 GLY 63 H 0.09 0.51 -0.20 -0.55 8.43 8.29 3kxsA1 GLY 63 HA2 -0.07 -0.05 0.41 -0.51 4.01 3.79 3kxsA1 GLY 63 HA3 -0.01 0.11 0.33 -0.51 4.01 3.92 3kxsA1 ASP 64 H -0.09 0.49 -0.11 -0.55 8.40 8.14 3kxsA1 ASP 64 HA -0.11 0.02 0.47 -0.75 4.63 4.25 3kxsA1 ASP 64 HB2 -0.09 0.10 0.15 -0.04 2.71 2.82 3kxsA1 ASP 64 HB3 -0.09 -0.06 0.05 -0.04 2.70 2.56 3kxsA1 LEU 65 H -0.31 0.54 -0.01 -0.55 8.37 8.05 3kxsA1 LEU 65 HA -0.23 0.01 0.53 -0.75 4.35 3.90 3kxsA1 LEU 65 HB2 -0.70 0.11 0.19 -0.04 1.64 1.20 3kxsA1 LEU 65 HB3 -0.53 -0.08 0.02 -0.04 1.64 1.01 3kxsA1 LEU 65 HG -0.23 0.06 0.03 -0.04 1.64 1.47 3kxsA1 LEU 65 HD13 -0.43 -0.01 -0.08 -0.04 0.93 0.37 3kxsA1 LEU 65 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 3kxsA1 MET 66 H -0.73 0.90 0.02 -0.55 8.47 8.11 3kxsA1 MET 66 HA -0.41 -0.05 0.52 -0.75 4.52 3.82 3kxsA1 MET 66 HB2 -0.37 0.17 0.15 -0.04 2.15 2.05 3kxsA1 MET 66 HB3 -0.21 -0.05 0.04 -0.04 2.03 1.77 3kxsA1 MET 66 HG2 -1.71 0.12 0.03 -0.04 2.63 1.03 3kxsA1 MET 66 HG3 -0.22 -0.04 0.00 -0.04 2.56 2.25 3kxsA1 MET 66 HE3 -0.10 -0.01 0.09 -0.04 2.10 2.03 3kxsA1 THR 67 H -0.18 0.51 -0.17 -0.55 8.28 7.89 3kxsA1 THR 67 HA -0.04 0.01 0.52 -0.75 4.39 4.13 3kxsA1 THR 67 HB -0.09 0.11 0.14 -0.04 4.32 4.44 3kxsA1 THR 67 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.07 3kxsA1 LEU 68 H -0.12 0.65 -0.04 -0.55 8.37 8.31 3kxsA1 LEU 68 HA -0.01 0.02 0.51 -0.75 4.35 4.11 3kxsA1 LEU 68 HB2 -0.10 0.06 0.16 -0.04 1.64 1.72 3kxsA1 LEU 68 HB3 -0.09 0.06 0.20 -0.04 1.64 1.77 3kxsA1 LEU 68 HG -0.10 -0.02 0.03 -0.04 1.64 1.51 3kxsA1 LEU 68 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 3kxsA1 LEU 68 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.72 3kxsA1 ALA 69 H -0.10 0.75 -0.06 -0.55 8.40 8.45 3kxsA1 ALA 69 HA 0.02 -0.01 0.42 -0.75 4.34 4.02 3kxsA1 ALA 69 HB3 -0.09 -0.00 0.09 -0.04 1.41 1.37 3kxsA1 THR 70 H -0.02 0.57 -0.04 -0.55 8.28 8.24 3kxsA1 THR 70 HA 0.01 -0.03 0.43 -0.75 4.39 4.05 3kxsA1 THR 70 HB 0.03 0.10 0.22 -0.04 4.32 4.63 3kxsA1 THR 70 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.10 3kxsA1 TRP 71 H 0.21 0.68 -0.09 -0.55 7.97 8.22 3kxsA1 TRP 71 HA -0.03 -0.02 0.36 -0.75 4.62 4.17 3kxsA1 TRP 71 HB2 -0.04 0.03 0.15 -0.04 3.23 3.33 3kxsA1 TRP 71 HB3 -0.04 0.11 0.14 -0.04 3.23 3.40 3kxsA1 TRP 71 HD1 -0.02 -0.01 0.02 -0.04 7.22 7.17 3kxsA1 TRP 71 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.12 3kxsA1 TRP 71 HE3 -0.03 0.10 -0.22 -0.04 7.59 7.40 3kxsA1 TRP 71 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 3kxsA1 TRP 71 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.02 3kxsA1 TRP 71 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.10 3kxsA1 VAL 72 H 0.25 0.58 -0.29 -0.55 8.24 8.23 3kxsA1 VAL 72 HA 0.02 -0.04 0.40 -0.75 4.13 3.77 3kxsA1 VAL 72 HB 0.10 0.19 0.23 -0.04 2.12 2.60 3kxsA1 VAL 72 HG13 0.03 -0.04 -0.23 -0.04 0.97 0.69 3kxsA1 VAL 72 HG23 0.28 0.01 0.03 -0.04 0.95 1.22 3kxsA1 GLY 73 H -0.00 0.56 -0.03 -0.55 8.43 8.42 3kxsA1 GLY 73 HA2 -0.04 -0.04 0.44 -0.51 4.01 3.86 3kxsA1 GLY 73 HA3 -0.03 -0.06 0.34 -0.51 4.01 3.75 3kxsA1 THR 74 H -0.16 0.33 -0.56 -0.55 8.28 7.34 3kxsA1 THR 74 HA -0.11 0.05 0.56 -0.75 4.39 4.13 3kxsA1 THR 74 HB -0.23 0.16 0.13 -0.04 4.32 4.34 3kxsA1 THR 74 HG23 -0.16 -0.05 0.02 -0.04 1.22 0.99 3kxsA1 ASN 75 H -0.35 0.25 -0.25 -0.55 8.53 7.64 3kxsA1 ASN 75 HA -0.27 0.08 0.80 -0.75 4.76 4.61 3kxsA1 ASN 75 HB2 -0.58 0.09 0.11 -0.04 2.88 2.47 3kxsA1 ASN 75 HB3 -0.38 -0.18 0.21 -0.04 2.79 2.40 3kxsA1 ASN 75 HD21 -2.22 -0.14 -0.00 -0.04 7.03 4.63 3kxsA1 ASN 75 HD22 -1.31 0.57 0.20 -0.04 7.74 7.16 3kxsA1 LEU 76 H -0.16 0.09 0.11 -0.55 8.37 7.86 3kxsA1 LEU 76 HA -0.08 -0.02 0.30 -0.75 4.35 3.80 3kxsA1 LEU 76 HB2 -0.10 0.92 0.26 -0.04 1.64 2.67 3kxsA1 LEU 76 HB3 -0.06 -0.12 0.01 -0.04 1.64 1.43 3kxsA1 LEU 76 HG -0.04 -0.08 -0.02 -0.04 1.64 1.45 3kxsA1 LEU 76 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.77 3kxsA1 LEU 76 HD23 -0.04 0.03 -0.22 -0.04 0.89 0.62 3kxsA1 GLU 77 H -0.09 0.10 -0.23 -0.55 8.60 7.83 3kxsA1 GLU 77 HA -0.05 0.01 0.30 -0.75 4.29 3.80 3kxsA1 GLU 77 HB2 -0.03 -0.01 0.16 -0.04 2.09 2.16 3kxsA1 GLU 77 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 3kxsA1 GLU 77 HG2 -0.04 -0.08 -0.56 -0.04 2.34 1.62 3kxsA1 GLU 77 HG3 -0.03 0.09 0.17 -0.04 2.34 2.53 3kxsA1 ASP 78 H -0.05 0.24 -0.19 -0.55 8.40 7.85 3kxsA1 ASP 78 HA -0.03 0.02 0.46 -0.75 4.63 4.33 3kxsA1 ASP 78 HB2 -0.03 0.13 -0.29 -0.04 2.71 2.47 3kxsA1 ASP 78 HB3 -0.02 0.15 0.10 -0.04 2.70 2.89 3kxsA1 PRO 79 HA -0.02 0.20 0.68 -0.51 4.44 4.80 3kxsA1 PRO 79 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 3kxsA1 PRO 79 HB3 -0.01 0.09 0.10 -0.04 2.02 2.15 3kxsA1 PRO 79 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 3kxsA1 PRO 79 HG3 -0.01 0.09 -0.04 -0.04 2.03 2.03 3kxsA1 PRO 79 HD2 -0.01 -0.25 0.39 -0.04 3.68 3.76 3kxsA1 PRO 79 HD3 -0.02 0.20 0.22 -0.04 3.65 4.01 3kxsA1 ALA 80 H -0.01 0.19 0.25 -0.55 8.40 8.28 3kxsA1 ALA 80 HA -0.00 -0.01 0.72 -0.75 4.34 4.30 3kxsA1 ALA 80 HB3 -0.00 0.04 0.14 -0.04 1.41 1.54 3kxsA1 SER 81 H -0.00 0.02 0.06 -0.55 8.46 7.99 3kxsA1 SER 81 HA -0.01 0.03 0.39 -0.75 4.49 4.15 3kxsA1 SER 81 HB2 -0.02 0.73 0.77 -0.04 3.95 5.38 3kxsA1 SER 81 HB3 -0.02 0.01 0.05 -0.04 3.93 3.93 3kxsA1 ARG 82 H -0.01 0.34 -0.66 -0.55 8.46 7.58 3kxsA1 ARG 82 HA -0.01 0.10 0.40 -0.75 4.34 4.08 3kxsA1 ARG 82 HB2 -0.01 0.25 0.11 -0.04 1.90 2.20 3kxsA1 ARG 82 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 3kxsA1 ARG 82 HG2 -0.03 0.00 0.15 -0.04 1.67 1.75 3kxsA1 ARG 82 HG3 -0.04 -0.06 0.11 -0.04 1.67 1.64 3kxsA1 ARG 82 HD2 -0.05 0.04 -0.10 -0.04 3.22 3.06 3kxsA1 ARG 82 HD3 -0.03 -0.19 -0.41 -0.04 3.22 2.55 3kxsA1 ASP 83 H 0.00 0.32 0.06 -0.55 8.40 8.24 3kxsA1 ASP 83 HA 0.02 0.10 0.46 -0.75 4.63 4.46 3kxsA1 ASP 83 HB2 0.01 -0.20 0.11 -0.04 2.71 2.58 3kxsA1 ASP 83 HB3 0.02 0.06 0.00 -0.04 2.70 2.74 3kxsA1 LEU 84 H 0.01 -0.05 -0.31 -0.55 8.37 7.48 3kxsA1 LEU 84 HA 0.04 0.06 0.40 -0.75 4.35 4.09 3kxsA1 LEU 84 HB2 0.00 0.15 0.13 -0.04 1.64 1.89 3kxsA1 LEU 84 HB3 0.01 0.04 0.02 -0.04 1.64 1.67 3kxsA1 LEU 84 HG 0.01 -0.16 0.05 -0.04 1.64 1.50 3kxsA1 LEU 84 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 3kxsA1 LEU 84 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 3kxsA1 VAL 85 H 0.03 0.54 -0.12 -0.55 8.24 8.13 3kxsA1 VAL 85 HA 0.08 -0.01 0.39 -0.75 4.13 3.84 3kxsA1 VAL 85 HB 0.03 0.14 0.19 -0.04 2.12 2.45 3kxsA1 VAL 85 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.87 3kxsA1 VAL 85 HG23 0.00 0.08 0.02 -0.04 0.95 1.01 3kxsA1 VAL 86 H 0.05 0.63 -0.08 -0.55 8.24 8.28 3kxsA1 VAL 86 HA 0.06 -0.04 0.42 -0.75 4.13 3.81 3kxsA1 VAL 86 HB 0.04 0.18 0.18 -0.04 2.12 2.49 3kxsA1 VAL 86 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.86 3kxsA1 VAL 86 HG23 0.03 0.05 0.05 -0.04 0.95 1.04 3kxsA1 SER 87 H 0.07 0.43 -0.17 -0.55 8.46 8.24 3kxsA1 SER 87 HA 0.06 0.04 0.53 -0.75 4.49 4.37 3kxsA1 SER 87 HB2 0.08 0.04 0.05 -0.04 3.95 4.08 3kxsA1 SER 87 HB3 0.06 -0.02 0.03 -0.04 3.93 3.96 3kxsA1 TYR 88 H 0.20 0.70 0.02 -0.55 8.29 8.67 3kxsA1 TYR 88 HA 0.04 0.05 0.54 -0.75 4.56 4.43 3kxsA1 TYR 88 HB2 0.03 0.00 0.12 -0.04 3.06 3.17 3kxsA1 TYR 88 HB3 0.03 0.09 0.23 -0.04 2.98 3.29 3kxsA1 TYR 88 HD2 0.03 0.02 -0.04 -0.04 7.15 7.12 3kxsA1 TYR 88 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 3kxsA1 VAL 89 H 0.19 0.82 0.01 -0.55 8.24 8.70 3kxsA1 VAL 89 HA -0.05 -0.11 0.53 -0.75 4.13 3.76 3kxsA1 VAL 89 HB 0.08 0.14 0.20 -0.04 2.12 2.50 3kxsA1 VAL 89 HG13 0.07 -0.03 -0.11 -0.04 0.97 0.86 3kxsA1 VAL 89 HG23 0.11 0.02 0.05 -0.04 0.95 1.09 3kxsA1 ASN 90 H 0.08 0.71 0.05 -0.55 8.53 8.83 3kxsA1 ASN 90 HA 0.11 -0.10 0.28 -0.75 4.76 4.30 3kxsA1 ASN 90 HB2 0.06 0.07 0.18 -0.04 2.88 3.14 3kxsA1 ASN 90 HB3 0.06 -0.02 0.01 -0.04 2.79 2.79 3kxsA1 ASN 90 HD21 0.07 -0.08 -0.01 -0.04 7.03 6.96 3kxsA1 ASN 90 HD22 0.06 -0.02 -0.12 -0.04 7.74 7.61 3kxsA1 THR 91 H -0.00 0.43 -0.69 -0.55 8.28 7.47 3kxsA1 THR 91 HA 0.01 0.11 0.79 -0.75 4.39 4.53 3kxsA1 THR 91 HB -0.03 0.06 0.18 -0.04 4.32 4.48 3kxsA1 THR 91 HG23 -0.01 -0.04 -0.10 -0.04 1.22 1.03 3kxsA1 ASN 92 H -0.17 0.52 0.08 -0.55 8.53 8.41 3kxsA1 ASN 92 HA -0.08 0.23 1.07 -0.75 4.76 5.23 3kxsA1 ASN 92 HB2 -0.61 -0.02 0.24 -0.04 2.88 2.45 3kxsA1 ASN 92 HB3 -0.18 -0.04 0.10 -0.04 2.79 2.63 3kxsA1 ASN 92 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 3kxsA1 ASN 92 HD22 -0.05 -0.03 0.04 -0.04 7.74 7.65 3kxsA1 VAL 93 H -0.10 0.18 0.23 -0.55 8.24 8.00 3kxsA1 VAL 93 HA 0.16 0.06 0.33 -0.75 4.13 3.93 3kxsA1 VAL 93 HB 0.14 0.01 0.04 -0.04 2.12 2.26 3kxsA1 VAL 93 HG13 0.30 0.00 0.03 -0.04 0.97 1.26 3kxsA1 VAL 93 HG23 0.04 0.02 0.09 -0.04 0.95 1.06 3kxsA1 GLY 94 H 0.15 0.44 -0.09 -0.55 8.43 8.39 3kxsA1 GLY 94 HA2 0.45 -0.04 0.37 -0.51 4.01 4.28 3kxsA1 GLY 94 HA3 0.22 0.12 0.16 -0.51 4.01 4.00 3kxsA1 LEU 95 H 0.04 0.27 -0.45 -0.55 8.37 7.70 3kxsA1 LEU 95 HA -0.04 0.05 0.38 -0.75 4.35 3.98 3kxsA1 LEU 95 HB2 0.00 0.09 0.05 -0.04 1.64 1.75 3kxsA1 LEU 95 HB3 -0.02 0.12 0.02 -0.04 1.64 1.72 3kxsA1 LEU 95 HG -0.02 -0.00 0.06 -0.04 1.64 1.65 3kxsA1 LEU 95 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 3kxsA1 LEU 95 HD23 -0.10 -0.01 -0.20 -0.04 0.89 0.54 3kxsA1 LYS 96 H 0.05 0.49 -0.14 -0.55 8.42 8.28 3kxsA1 LYS 96 HA -0.07 0.04 0.45 -0.75 4.32 3.98 3kxsA1 LYS 96 HB2 0.04 0.06 0.11 -0.04 1.87 2.04 3kxsA1 LYS 96 HB3 0.18 0.09 0.18 -0.04 1.79 2.20 3kxsA1 LYS 96 HG2 -0.19 -0.08 -0.09 -0.04 1.46 1.06 3kxsA1 LYS 96 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.41 3kxsA1 LYS 96 HD2 0.13 -0.00 0.00 -0.04 1.69 1.78 3kxsA1 LYS 96 HD3 -0.07 -0.02 -0.05 -0.04 1.68 1.50 3kxsA1 LYS 96 HE2 -0.08 -0.05 -0.00 -0.04 2.99 2.82 3kxsA1 LYS 96 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 3kxsA1 PHE 97 H 0.28 0.60 -0.16 -0.55 8.34 8.51 3kxsA1 PHE 97 HA -0.01 -0.03 0.47 -0.75 4.62 4.30 3kxsA1 PHE 97 HB2 -0.05 0.12 0.12 -0.04 3.15 3.30 3kxsA1 PHE 97 HB3 -0.28 -0.06 0.03 -0.04 3.06 2.71 3kxsA1 PHE 97 HD2 0.16 0.09 0.02 -0.04 7.28 7.50 3kxsA1 PHE 97 HE2 0.13 0.01 0.02 -0.04 7.38 7.50 3kxsA1 PHE 97 HZ 0.10 0.01 -0.04 -0.04 7.32 7.35 3kxsA1 ARG 98 H -0.09 0.51 -0.15 -0.55 8.46 8.17 3kxsA1 ARG 98 HA -0.09 -0.04 0.51 -0.75 4.34 3.97 3kxsA1 ARG 98 HB2 -0.15 0.13 0.17 -0.04 1.90 2.01 3kxsA1 ARG 98 HB3 -0.06 0.07 -0.02 -0.04 1.80 1.75 3kxsA1 ARG 98 HG2 -0.14 -0.20 -0.07 -0.04 1.67 1.22 3kxsA1 ARG 98 HG3 -0.12 0.12 0.03 -0.04 1.67 1.66 3kxsA1 ARG 98 HD2 0.01 0.28 -0.19 -0.04 3.22 3.28 3kxsA1 ARG 98 HD3 -0.03 -0.33 -0.05 -0.04 3.22 2.77 3kxsA1 GLN 99 H -0.28 0.57 -0.19 -0.55 8.47 8.02 3kxsA1 GLN 99 HA -0.66 0.10 0.50 -0.75 4.36 3.54 3kxsA1 GLN 99 HB2 -0.19 0.08 0.18 -0.04 2.15 2.18 3kxsA1 GLN 99 HB3 -0.22 -0.09 -0.02 -0.04 2.02 1.65 3kxsA1 GLN 99 HG2 -1.50 0.08 -0.03 -0.04 2.40 0.90 3kxsA1 GLN 99 HG3 -0.83 0.09 0.03 -0.04 2.39 1.63 3kxsA1 GLN 99 HE21 -0.07 -0.07 -0.10 -0.04 6.97 6.69 3kxsA1 GLN 99 HE22 -0.12 0.12 -0.09 -0.04 7.69 7.56 3kxsA1 LEU 100 H -0.10 0.58 -0.01 -0.55 8.37 8.30 3kxsA1 LEU 100 HA 0.11 -0.01 0.26 -0.75 4.35 3.96 3kxsA1 LEU 100 HB2 -0.30 0.12 0.10 -0.04 1.64 1.52 3kxsA1 LEU 100 HB3 -0.25 0.01 0.12 -0.04 1.64 1.48 3kxsA1 LEU 100 HG -0.02 -0.02 -0.16 -0.04 1.64 1.39 3kxsA1 LEU 100 HD13 -0.32 -0.01 -0.05 -0.04 0.93 0.50 3kxsA1 LEU 100 HD23 -0.48 -0.00 -0.04 -0.04 0.89 0.32 3kxsA1 LEU 101 H 0.02 0.64 -0.11 -0.55 8.37 8.38 3kxsA1 LEU 101 HA 0.10 -0.03 0.46 -0.75 4.35 4.12 3kxsA1 LEU 101 HB2 0.03 0.16 0.14 -0.04 1.64 1.92 3kxsA1 LEU 101 HB3 0.04 -0.06 -0.00 -0.04 1.64 1.57 3kxsA1 LEU 101 HG 0.07 0.12 0.11 -0.04 1.64 1.90 3kxsA1 LEU 101 HD13 -0.10 -0.02 -0.06 -0.04 0.93 0.70 3kxsA1 LEU 101 HD23 0.11 -0.03 -0.08 -0.04 0.89 0.85 3kxsA1 TRP 102 H 0.30 0.56 -0.26 -0.55 7.97 8.02 3kxsA1 TRP 102 HA 0.07 -0.04 0.30 -0.75 4.62 4.19 3kxsA1 TRP 102 HB2 0.17 0.04 0.14 -0.04 3.23 3.54 3kxsA1 TRP 102 HB3 0.21 0.17 0.16 -0.04 3.23 3.73 3kxsA1 TRP 102 HD1 0.03 -0.02 0.05 -0.04 7.22 7.23 3kxsA1 TRP 102 HE1 0.07 -0.04 -0.01 -0.04 10.20 10.18 3kxsA1 TRP 102 HE3 0.41 0.12 -0.17 -0.04 7.59 7.91 3kxsA1 TRP 102 HZ2 0.21 -0.04 -0.07 -0.04 7.44 7.50 3kxsA1 TRP 102 HZ3 0.40 -0.02 -0.09 -0.04 7.13 7.38 3kxsA1 TRP 102 HH2 0.39 0.00 -0.08 -0.04 7.19 7.45 3kxsA1 PHE 103 H 0.45 0.52 -0.37 -0.55 8.34 8.38 3kxsA1 PHE 103 HA -0.41 0.05 0.42 -0.75 4.62 3.92 3kxsA1 PHE 103 HB2 0.34 0.09 0.05 -0.04 3.15 3.59 3kxsA1 PHE 103 HB3 -0.01 0.08 0.13 -0.04 3.06 3.22 3kxsA1 PHE 103 HD2 -0.45 0.03 -0.13 -0.04 7.28 6.69 3kxsA1 PHE 103 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.17 3kxsA1 PHE 103 HZ 0.20 0.13 -0.08 -0.04 7.32 7.54 3kxsA1 HIS 104 H 0.04 0.56 -0.00 -0.55 8.41 8.47 3kxsA1 HIS 104 HA -0.35 0.02 0.46 -0.75 4.63 4.00 3kxsA1 HIS 104 HB2 -0.08 0.09 0.14 -0.04 3.26 3.37 3kxsA1 HIS 104 HB3 -0.16 -0.02 -0.01 -0.04 3.20 2.96 3kxsA1 HIS 104 HD2 -0.05 0.05 -0.08 -0.04 6.97 6.85 3kxsA1 HIS 104 HE1 -2.48 -0.00 -0.05 -0.04 7.75 5.17 3kxsA1 ILE 105 H -0.09 0.65 -0.04 -0.55 8.25 8.23 3kxsA1 ILE 105 HA -0.27 0.00 0.45 -0.75 4.18 3.61 3kxsA1 ILE 105 HB -0.10 0.14 0.09 -0.04 1.89 1.98 3kxsA1 ILE 105 HG12 -0.03 -0.06 0.01 -0.04 1.49 1.37 3kxsA1 ILE 105 HG13 -0.03 -0.01 0.09 -0.04 1.21 1.22 3kxsA1 ILE 105 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 3kxsA1 ILE 105 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 3kxsA1 SER 106 H -0.49 0.56 -0.33 -0.55 8.46 7.66 3kxsA1 SER 106 HA -0.16 0.01 0.36 -0.75 4.49 3.95 3kxsA1 SER 106 HB2 -1.10 0.19 0.19 -0.04 3.95 3.19 3kxsA1 SER 106 HB3 -0.65 -0.11 -0.04 -0.04 3.93 3.09 3kxsA1 CYS 107 H -0.60 0.50 -0.30 -0.55 8.50 7.55 3kxsA1 CYS 107 HA -0.39 0.02 0.26 -0.75 4.58 3.72 3kxsA1 CYS 107 HB2 -0.91 0.12 0.16 -0.04 2.97 2.31 3kxsA1 CYS 107 HB3 -1.01 -0.15 0.02 -0.04 2.97 1.78 3kxsA1 LEU 108 H -0.43 0.45 -0.36 -0.55 8.37 7.48 3kxsA1 LEU 108 HA -0.34 -0.01 0.53 -0.75 4.35 3.78 3kxsA1 LEU 108 HB2 -0.66 0.17 0.19 -0.04 1.64 1.30 3kxsA1 LEU 108 HB3 -1.02 -0.02 0.00 -0.04 1.64 0.57 3kxsA1 LEU 108 HG -0.56 0.16 -0.05 -0.04 1.64 1.15 3kxsA1 LEU 108 HD13 -1.13 -0.02 -0.07 -0.04 0.93 -0.32 3kxsA1 LEU 108 HD23 -0.48 -0.05 -0.09 -0.04 0.89 0.23 3kxsA1 THR 109 H -0.20 0.34 -0.19 -0.55 8.28 7.69 3kxsA1 THR 109 HA -0.09 0.07 0.42 -0.75 4.39 4.04 3kxsA1 THR 109 HB -0.25 0.03 0.14 -0.04 4.32 4.19 3kxsA1 THR 109 HG23 -0.72 -0.01 -0.05 -0.04 1.22 0.40 3kxsA1 PHE 110 H -0.03 0.66 0.07 -0.55 8.34 8.48 3kxsA1 PHE 110 HA -0.08 0.20 0.98 -0.75 4.62 4.97 3kxsA1 PHE 110 HB2 -0.18 0.04 0.02 -0.04 3.15 3.00 3kxsA1 PHE 110 HB3 -0.10 -0.06 0.10 -0.04 3.06 2.97 3kxsA1 PHE 110 HD2 -0.15 0.09 0.06 -0.04 7.28 7.23 3kxsA1 PHE 110 HE2 -0.09 0.02 -0.02 -0.04 7.38 7.25 3kxsA1 PHE 110 HZ -0.06 -0.05 -0.02 -0.04 7.32 7.15 3kxsA1 GLY 111 H -0.10 0.26 -0.22 -0.55 8.43 7.82 3kxsA1 GLY 111 HA2 -0.09 0.12 0.47 -0.51 4.01 4.00 3kxsA1 GLY 111 HA3 -0.02 0.10 0.68 -0.51 4.01 4.26 3kxsA1 ARG 112 H -0.06 0.19 0.20 -0.55 8.46 8.23 3kxsA1 ARG 112 HA -0.17 0.05 0.31 -0.75 4.34 3.77 3kxsA1 ARG 112 HB2 0.13 0.00 0.20 -0.04 1.90 2.20 3kxsA1 ARG 112 HB3 0.11 -0.01 0.15 -0.04 1.80 2.01 3kxsA1 ARG 112 HG2 0.20 0.01 0.01 -0.04 1.67 1.85 3kxsA1 ARG 112 HG3 0.39 -0.03 0.09 -0.04 1.67 2.07 3kxsA1 ARG 112 HD2 0.33 0.29 0.02 -0.04 3.22 3.82 3kxsA1 ARG 112 HD3 0.38 -0.06 0.05 -0.04 3.22 3.55 3kxsA1 GLU 113 H 0.03 0.09 -0.11 -0.55 8.60 8.07 3kxsA1 GLU 113 HA 0.07 0.06 0.29 -0.75 4.29 3.95 3kxsA1 GLU 113 HB2 0.04 -0.01 0.10 -0.04 2.09 2.17 3kxsA1 GLU 113 HB3 0.04 0.06 -0.03 -0.04 1.99 2.03 3kxsA1 GLU 113 HG2 0.06 0.03 0.05 -0.04 2.34 2.43 3kxsA1 GLU 113 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36 3kxsA1 THR 114 H 0.02 0.24 -0.28 -0.55 8.28 7.71 3kxsA1 THR 114 HA 0.04 0.03 0.53 -0.75 4.39 4.25 3kxsA1 THR 114 HB 0.04 0.18 -0.01 -0.04 4.32 4.49 3kxsA1 THR 114 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.16 3kxsA1 VAL 115 H -0.04 0.46 -0.12 -0.55 8.24 7.99 3kxsA1 VAL 115 HA 0.05 0.02 0.42 -0.75 4.13 3.86 3kxsA1 VAL 115 HB -0.19 0.11 0.08 -0.04 2.12 2.09 3kxsA1 VAL 115 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 3kxsA1 VAL 115 HG23 -0.32 0.02 -0.22 -0.04 0.95 0.38 3kxsA1 LEU 116 H 0.09 0.55 -0.06 -0.55 8.37 8.40 3kxsA1 LEU 116 HA 0.20 0.00 0.33 -0.75 4.35 4.13 3kxsA1 LEU 116 HB2 0.10 0.04 0.06 -0.04 1.64 1.80 3kxsA1 LEU 116 HB3 0.12 -0.01 0.01 -0.04 1.64 1.73 3kxsA1 LEU 116 HG 0.15 0.19 -0.02 -0.04 1.64 1.91 3kxsA1 LEU 116 HD13 0.15 0.03 -0.02 -0.04 0.93 1.06 3kxsA1 LEU 116 HD23 0.34 0.00 -0.12 -0.04 0.89 1.07 3kxsA1 GLU 117 H 0.09 0.47 -0.26 -0.55 8.60 8.36 3kxsA1 GLU 117 HA 0.07 0.01 0.65 -0.75 4.29 4.27 3kxsA1 GLU 117 HB2 0.07 0.19 0.20 -0.04 2.09 2.52 3kxsA1 GLU 117 HB3 0.06 -0.05 0.01 -0.04 1.99 1.97 3kxsA1 GLU 117 HG2 0.05 -0.07 0.05 -0.04 2.34 2.33 3kxsA1 GLU 117 HG3 0.06 0.10 0.10 -0.04 2.34 2.56 3kxsA1 TYR 118 H 0.20 0.60 -0.04 -0.55 8.29 8.50 3kxsA1 TYR 118 HA 0.02 0.00 0.42 -0.75 4.56 4.25 3kxsA1 TYR 118 HB2 -0.02 0.04 0.05 -0.04 3.06 3.09 3kxsA1 TYR 118 HB3 0.07 0.07 0.17 -0.04 2.98 3.25 3kxsA1 TYR 118 HD2 0.18 0.08 -0.13 -0.04 7.15 7.23 3kxsA1 TYR 118 HE2 -0.11 0.01 -0.23 -0.04 6.85 6.47 3kxsA1 LEU 119 H 0.21 0.66 -0.20 -0.55 8.37 8.49 3kxsA1 LEU 119 HA -0.04 0.02 0.29 -0.75 4.35 3.86 3kxsA1 LEU 119 HB2 0.14 0.09 0.10 -0.04 1.64 1.93 3kxsA1 LEU 119 HB3 0.07 -0.01 -0.10 -0.04 1.64 1.57 3kxsA1 LEU 119 HG 0.42 0.12 -0.03 -0.04 1.64 2.11 3kxsA1 LEU 119 HD13 0.37 -0.04 -0.14 -0.04 0.93 1.07 3kxsA1 LEU 119 HD23 0.20 0.01 -0.09 -0.04 0.89 0.97 3kxsA1 VAL 120 H 0.06 0.50 -0.11 -0.55 8.24 8.14 3kxsA1 VAL 120 HA 0.03 -0.00 0.37 -0.75 4.13 3.77 3kxsA1 VAL 120 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 3kxsA1 VAL 120 HG13 0.05 0.05 0.23 -0.04 0.97 1.25 3kxsA1 VAL 120 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 3kxsA1 SER 121 H 0.01 0.58 -0.18 -0.55 8.46 8.32 3kxsA1 SER 121 HA 0.03 0.01 0.49 -0.75 4.49 4.26 3kxsA1 SER 121 HB2 -0.10 0.11 0.19 -0.04 3.95 4.12 3kxsA1 SER 121 HB3 -0.05 -0.04 0.01 -0.04 3.93 3.81 3kxsA1 PHE 122 H -0.14 0.68 0.06 -0.55 8.34 8.39 3kxsA1 PHE 122 HA -0.19 -0.03 0.44 -0.75 4.62 4.09 3kxsA1 PHE 122 HB2 -0.77 0.17 0.14 -0.04 3.15 2.65 3kxsA1 PHE 122 HB3 -0.30 0.12 0.01 -0.04 3.06 2.84 3kxsA1 PHE 122 HD2 -0.66 -0.00 -0.05 -0.04 7.28 6.53 3kxsA1 PHE 122 HE2 -0.71 -0.01 0.01 -0.04 7.38 6.63 3kxsA1 PHE 122 HZ -0.47 -0.02 0.03 -0.04 7.32 6.82 3kxsA1 GLY 123 H 0.14 0.63 -0.31 -0.55 8.43 8.34 3kxsA1 GLY 123 HA2 0.63 -0.04 0.35 -0.51 4.01 4.44 3kxsA1 GLY 123 HA3 0.19 0.04 0.26 -0.51 4.01 3.99 3kxsA1 VAL 124 H 0.16 0.54 -0.67 -0.55 8.24 7.72 3kxsA1 VAL 124 HA 0.10 0.03 0.45 -0.75 4.13 3.96 3kxsA1 VAL 124 HB 0.08 0.18 0.36 -0.04 2.12 2.70 3kxsA1 VAL 124 HG13 0.07 -0.03 -0.14 -0.04 0.97 0.84 3kxsA1 VAL 124 HG23 0.04 -0.01 0.02 -0.04 0.95 0.96 3kxsA1 TRP 125 H 0.27 0.56 0.16 -0.55 7.97 8.42 3kxsA1 TRP 125 HA -0.03 0.06 0.49 -0.75 4.62 4.37 3kxsA1 TRP 125 HB2 -0.11 -0.02 0.07 -0.04 3.23 3.13 3kxsA1 TRP 125 HB3 -0.18 0.00 0.07 -0.04 3.23 3.08 3kxsA1 TRP 125 HD1 -0.10 -0.04 0.04 -0.04 7.22 7.09 3kxsA1 TRP 125 HE1 -0.10 0.27 -0.12 -0.04 10.20 10.21 3kxsA1 TRP 125 HE3 -0.10 0.12 -0.43 -0.04 7.59 7.15 3kxsA1 TRP 125 HZ2 -0.09 0.06 -0.29 -0.04 7.44 7.08 3kxsA1 TRP 125 HZ3 0.03 -0.05 -0.06 -0.04 7.13 7.01 3kxsA1 TRP 125 HH2 -0.06 -0.05 -0.07 -0.04 7.19 6.97 3kxsA1 ILE 126 H 0.32 0.28 -0.75 -0.55 8.25 7.55 3kxsA1 ILE 126 HA -0.09 0.07 0.51 -0.75 4.18 3.91 3kxsA1 ILE 126 HB 0.23 0.13 0.01 -0.04 1.89 2.22 3kxsA1 ILE 126 HG12 0.72 0.34 0.04 -0.04 1.49 2.55 3kxsA1 ILE 126 HG13 0.15 -0.12 -0.13 -0.04 1.21 1.07 3kxsA1 ILE 126 HG23 -0.48 -0.06 0.02 -0.04 0.93 0.38 3kxsA1 ILE 126 HD13 0.54 -0.05 0.00 -0.04 0.88 1.33 3kxsA1 ARG 127 H 0.09 0.37 -0.39 -0.55 8.46 7.97 3kxsA1 ARG 127 HA 0.02 0.10 0.74 -0.75 4.34 4.44 3kxsA1 ARG 127 HB2 0.07 0.15 0.11 -0.04 1.90 2.19 3kxsA1 ARG 127 HB3 0.05 -0.12 0.15 -0.04 1.80 1.84 3kxsA1 ARG 127 HG2 0.27 -0.09 -0.03 -0.04 1.67 1.77 3kxsA1 ARG 127 HG3 0.45 0.07 -0.08 -0.04 1.67 2.07 3kxsA1 ARG 127 HD2 0.04 0.16 0.05 -0.04 3.22 3.43 3kxsA1 ARG 127 HD3 0.01 -0.09 0.03 -0.04 3.22 3.13 3kxsA1 THR 128 H -0.15 0.15 -0.29 -0.55 8.28 7.45 3kxsA1 THR 128 HA -0.08 0.08 0.80 -0.75 4.39 4.44 3kxsA1 THR 128 HB -0.26 0.06 0.03 -0.04 4.32 4.10 3kxsA1 THR 128 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.01 3kxsA1 PRO 129 HA -0.12 0.10 0.23 -0.51 4.44 4.15 3kxsA1 PRO 129 HB2 -0.08 -0.17 0.01 -0.04 2.28 2.01 3kxsA1 PRO 129 HB3 -0.06 0.05 0.11 -0.04 2.02 2.08 3kxsA1 PRO 129 HG2 -0.07 -0.06 0.04 -0.04 2.03 1.91 3kxsA1 PRO 129 HG3 -0.05 0.04 0.08 -0.04 2.03 2.06 3kxsA1 PRO 129 HD2 -0.07 0.10 0.22 -0.04 3.68 3.89 3kxsA1 PRO 129 HD3 -0.06 0.19 0.20 -0.04 3.65 3.94 3kxsA1 PRO 130 HA -0.28 0.20 0.24 -0.51 4.44 4.09 3kxsA1 PRO 130 HB2 -0.10 0.01 0.01 -0.04 2.28 2.17 3kxsA1 PRO 130 HB3 -0.15 0.04 0.10 -0.04 2.02 1.97 3kxsA1 PRO 130 HG2 -0.08 -0.01 -0.01 -0.04 2.03 1.88 3kxsA1 PRO 130 HG3 -0.09 0.02 0.05 -0.04 2.03 1.97 3kxsA1 PRO 130 HD2 -0.09 0.01 0.15 -0.04 3.68 3.71 3kxsA1 PRO 130 HD3 -0.13 0.18 0.12 -0.04 3.65 3.77 3kxsA1 ALA 131 H -0.10 -0.14 -1.10 -0.55 8.40 6.52 3kxsA1 ALA 131 HA -0.05 0.09 0.57 -0.75 4.34 4.19 3kxsA1 ALA 131 HB3 -0.05 -0.03 -0.00 -0.04 1.41 1.29 3kxsA1 ALA 132 H -0.08 0.24 -0.06 -0.55 8.40 7.95 3kxsA1 ALA 132 HA -0.03 0.12 0.63 -0.75 4.34 4.31 3kxsA1 ALA 132 HB3 -0.04 -0.03 0.10 -0.04 1.41 1.40 3kxsA1 ARG 133 H -0.07 0.37 -0.59 -0.55 8.46 7.62 3kxsA1 ARG 133 HA 0.03 0.08 0.62 -0.75 4.34 4.31 3kxsA1 ARG 133 HB2 -0.22 -0.01 0.06 -0.04 1.90 1.69 3kxsA1 ARG 133 HB3 -0.32 0.01 -0.22 -0.04 1.80 1.23 3kxsA1 ARG 133 HG2 -0.29 -0.05 -0.17 -0.04 1.67 1.12 3kxsA1 ARG 133 HG3 -0.26 0.11 -0.22 -0.04 1.67 1.26 3kxsA1 ARG 133 HD2 -2.25 0.09 0.01 -0.04 3.22 1.02 3kxsA1 ARG 133 HD3 -0.72 0.49 -0.15 -0.04 3.22 2.80 3kxsA1 PRO 134 HA 0.08 0.04 0.44 -0.51 4.44 4.49 3kxsA1 PRO 134 HB2 0.12 0.24 0.16 -0.04 2.28 2.75 3kxsA1 PRO 134 HB3 0.06 -0.04 0.14 -0.04 2.02 2.14 3kxsA1 PRO 134 HG2 0.07 0.06 0.12 -0.04 2.03 2.24 3kxsA1 PRO 134 HG3 0.06 -0.03 0.10 -0.04 2.03 2.12 3kxsA1 PRO 134 HD2 0.32 0.15 0.22 -0.04 3.68 4.33 3kxsA1 PRO 134 HD3 0.11 0.09 0.15 -0.04 3.65 3.96 3kxsA1 PRO 135 HA 0.10 0.12 0.38 -0.51 4.44 4.53 3kxsA1 PRO 135 HB2 0.05 -0.03 0.11 -0.04 2.28 2.36 3kxsA1 PRO 135 HB3 0.04 0.00 0.17 -0.04 2.02 2.19 3kxsA1 PRO 135 HG2 0.03 0.01 0.01 -0.04 2.03 2.04 3kxsA1 PRO 135 HG3 0.03 -0.01 0.08 -0.04 2.03 2.09 3kxsA1 PRO 135 HD2 0.05 0.05 0.24 -0.04 3.68 3.97 3kxsA1 PRO 135 HD3 0.04 0.14 0.21 -0.04 3.65 3.99 3kxsA1 ASN 136 H 0.21 0.42 -1.24 -0.55 8.53 7.37 3kxsA1 ASN 136 HA 0.02 0.04 0.73 -0.75 4.76 4.80 3kxsA1 ASN 136 HB2 -0.11 -0.05 -0.11 -0.04 2.88 2.56 3kxsA1 ASN 136 HB3 -0.01 0.04 -0.21 -0.04 2.79 2.57 3kxsA1 ASN 136 HD21 -0.03 -0.03 -0.09 -0.04 7.03 6.83 3kxsA1 ASN 136 HD22 -0.07 -0.00 -0.18 -0.04 7.74 7.44 3kxsA1 ALA 137 H -0.55 0.02 0.06 -0.55 8.40 7.38 3kxsA1 ALA 137 HA -3.22 0.14 0.21 -0.75 4.34 0.71 3kxsA1 ALA 137 HB3 -1.50 -0.03 0.17 -0.04 1.41 0.02 3kxsA1 PRO 138 HA -0.30 0.29 0.77 -0.51 4.44 4.68 3kxsA1 PRO 138 HB2 -0.13 0.06 0.01 -0.04 2.28 2.17 3kxsA1 PRO 138 HB3 -0.21 0.04 0.11 -0.04 2.02 1.92 3kxsA1 PRO 138 HG2 -0.54 -0.02 -0.06 -0.04 2.03 1.37 3kxsA1 PRO 138 HG3 -0.57 0.11 -0.23 -0.04 2.03 1.30 3kxsA1 PRO 138 HD2 -1.21 0.02 0.20 -0.04 3.68 2.64 3kxsA1 PRO 138 HD3 -1.83 0.12 0.10 -0.04 3.65 1.99 3kxsA1 ILE 139 H -0.19 0.04 0.08 -0.55 8.25 7.63 3kxsA1 ILE 139 HA 0.12 -0.03 0.34 -0.75 4.18 3.86 3kxsA1 ILE 139 HB -0.06 0.22 -0.33 -0.04 1.89 1.68 3kxsA1 ILE 139 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.36 3kxsA1 ILE 139 HG13 0.05 -0.00 0.01 -0.04 1.21 1.23 3kxsA1 ILE 139 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.77 3kxsA1 ILE 139 HD13 -0.19 -0.01 -0.24 -0.04 0.88 0.40 3kxsA1 LEU 140 H -0.14 0.08 0.03 -0.55 8.37 7.79 3kxsA1 LEU 140 HA -0.47 0.30 0.72 -0.75 4.35 4.15 3kxsA1 LEU 140 HB2 -1.45 -0.01 -0.12 -0.04 1.64 0.01 3kxsA1 LEU 140 HB3 -0.55 0.00 0.05 -0.04 1.64 1.10 3kxsA1 LEU 140 HG -1.83 0.01 -0.00 -0.04 1.64 -0.22 3kxsA1 LEU 140 HD13 -0.60 0.00 -0.09 -0.04 0.93 0.20 3kxsA1 LEU 140 HD23 -0.62 -0.00 -0.04 -0.04 0.89 0.19