============================================================================= 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 6.687 -12.346 -6.986 -99.200 -91.000 PHE 9 1.000 2.184 -15.073 -13.017 -99.200 -91.000 PHE 18 1.000 17.552 -6.603 -4.545 -99.200 -91.000 PHE 23 1.000 7.003 2.156 -6.003 -99.200 -91.000 PHE 24 1.000 6.445 -2.909 -3.219 -99.200 -91.000 TYR 38 0.840 -6.804 -4.524 -13.879 -99.200 -91.000 HIS 47 0.900 -9.218 -20.330 -16.645 -99.200 -91.000 HIS 51 0.900 0.608 -11.139 -14.998 -99.200 -91.000 HIS 52 0.900 -7.096 -10.518 -15.560 -99.200 -91.000 TRP 62 1.040 -4.895 -8.530 3.124 -99.200 -91.000 TRP6 62 1.020 -2.747 -8.418 4.159 -99.200 -91.000 TRP 71 1.040 -13.458 -16.109 15.158 -99.200 -91.000 TRP6 71 1.020 -12.376 -17.433 16.805 -99.200 -91.000 TYR 88 0.840 2.349 -12.193 13.271 -99.200 -91.000 PHE 97 1.000 -0.232 -12.275 1.312 -99.200 -91.000 TRP 102 1.040 3.555 -2.086 -7.490 -99.200 -91.000 TRP6 102 1.020 5.425 -3.018 -8.614 -99.200 -91.000 PHE 103 1.000 5.005 -9.665 -11.032 -99.200 -91.000 HIS 104 0.900 0.549 -11.713 -10.194 -99.200 -91.000 PHE 110 1.000 1.951 1.199 -15.347 -99.200 -91.000 TYR 118 0.840 9.617 0.670 -11.316 -99.200 -91.000 PHE 122 1.000 13.113 1.587 -6.785 -99.200 -91.000 TRP 125 1.040 17.734 5.596 -8.393 -99.200 -91.000 TRP6 125 1.020 16.345 5.885 -6.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxsB1 MET 1 HA 0.00 -0.08 0.18 -0.75 4.52 3.86 3kxsB1 MET 1 HB2 0.00 -0.01 0.01 -0.04 2.15 2.12 3kxsB1 MET 1 HB3 0.00 -0.03 -0.19 -0.04 2.03 1.78 3kxsB1 MET 1 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 3kxsB1 MET 1 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 3kxsB1 MET 1 HE3 0.00 0.00 -0.03 -0.04 2.10 2.04 3kxsB1 ASP 2 H 0.01 0.16 0.02 -0.55 8.40 8.04 3kxsB1 ASP 2 HA 0.01 0.19 0.87 -0.75 4.63 4.95 3kxsB1 ASP 2 HB2 0.01 0.00 0.08 -0.04 2.71 2.75 3kxsB1 ASP 2 HB3 0.01 -0.05 0.12 -0.04 2.70 2.74 3kxsB1 ILE 3 H 0.01 0.29 0.03 -0.55 8.25 8.02 3kxsB1 ILE 3 HA 0.01 0.21 1.05 -0.75 4.18 4.69 3kxsB1 ILE 3 HB 0.00 0.02 0.02 -0.04 1.89 1.89 3kxsB1 ILE 3 HG12 -0.00 0.04 -0.11 -0.04 1.49 1.38 3kxsB1 ILE 3 HG13 0.00 -0.08 -0.49 -0.04 1.21 0.60 3kxsB1 ILE 3 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.67 3kxsB1 ILE 3 HD13 0.00 0.01 -0.09 -0.04 0.88 0.77 3kxsB1 ASP 4 H 0.02 0.25 0.09 -0.55 8.40 8.20 3kxsB1 ASP 4 HA 0.03 0.25 0.87 -0.75 4.63 5.02 3kxsB1 ASP 4 HB2 0.04 0.11 0.02 -0.04 2.71 2.84 3kxsB1 ASP 4 HB3 0.05 0.01 0.22 -0.04 2.70 2.94 3kxsB1 PRO 5 HA -0.03 0.13 0.30 -0.51 4.44 4.33 3kxsB1 PRO 5 HB2 -0.41 0.06 -0.01 -0.04 2.28 1.88 3kxsB1 PRO 5 HB3 -0.15 0.07 0.06 -0.04 2.02 1.97 3kxsB1 PRO 5 HG2 -0.61 0.00 -0.00 -0.04 2.03 1.38 3kxsB1 PRO 5 HG3 -0.22 0.10 0.04 -0.04 2.03 1.91 3kxsB1 PRO 5 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 3kxsB1 PRO 5 HD3 -0.05 0.29 0.10 -0.04 3.65 3.95 3kxsB1 TYR 6 H 0.09 -0.03 -0.59 -0.55 8.29 7.20 3kxsB1 TYR 6 HA 0.18 0.26 0.63 -0.75 4.56 4.87 3kxsB1 TYR 6 HB2 -0.08 -0.09 -0.45 -0.04 3.06 2.40 3kxsB1 TYR 6 HB3 -0.20 -0.04 -0.27 -0.04 2.98 2.42 3kxsB1 TYR 6 HD2 -0.69 -0.06 -0.20 -0.04 7.15 6.16 3kxsB1 TYR 6 HE2 -0.28 0.05 -0.09 -0.04 6.85 6.49 3kxsB1 LYS 7 H 0.12 0.18 -0.11 -0.55 8.42 8.06 3kxsB1 LYS 7 HA 0.09 0.27 0.32 -0.75 4.32 4.25 3kxsB1 LYS 7 HB2 0.06 -0.09 0.19 -0.04 1.87 1.99 3kxsB1 LYS 7 HB3 0.03 0.05 0.11 -0.04 1.79 1.95 3kxsB1 LYS 7 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 3kxsB1 LYS 7 HG3 0.04 0.00 0.07 -0.04 1.46 1.53 3kxsB1 LYS 7 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 3kxsB1 LYS 7 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 3kxsB1 LYS 7 HE2 0.01 0.02 0.00 -0.04 2.99 2.97 3kxsB1 LYS 7 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 3kxsB1 GLU 8 H 0.02 0.17 -0.36 -0.55 8.60 7.89 3kxsB1 GLU 8 HA -0.10 0.12 0.43 -0.75 4.29 3.98 3kxsB1 GLU 8 HB2 -0.28 0.01 0.11 -0.04 2.09 1.89 3kxsB1 GLU 8 HB3 -0.16 -0.02 0.05 -0.04 1.99 1.82 3kxsB1 GLU 8 HG2 -0.61 0.03 -0.14 -0.04 2.34 1.58 3kxsB1 GLU 8 HG3 -1.43 -0.01 -0.29 -0.04 2.34 0.56 3kxsB1 PHE 9 H 0.23 0.59 -0.40 -0.55 8.34 8.21 3kxsB1 PHE 9 HA 0.11 0.16 0.85 -0.75 4.62 4.99 3kxsB1 PHE 9 HB2 0.36 0.02 0.05 -0.04 3.15 3.54 3kxsB1 PHE 9 HB3 0.46 -0.04 0.11 -0.04 3.06 3.55 3kxsB1 PHE 9 HD2 -0.08 0.04 -0.00 -0.04 7.28 7.19 3kxsB1 PHE 9 HE2 -0.16 -0.08 -0.22 -0.04 7.38 6.88 3kxsB1 PHE 9 HZ -0.06 0.11 -0.07 -0.04 7.32 7.27 3kxsB1 GLY 10 H 0.15 0.35 -0.23 -0.55 8.43 8.15 3kxsB1 GLY 10 HA2 0.10 0.05 0.29 -0.51 4.01 3.95 3kxsB1 GLY 10 HA3 0.15 0.04 0.31 -0.51 4.01 4.01 3kxsB1 ALA 11 H 0.21 0.28 -0.33 -0.55 8.40 8.01 3kxsB1 ALA 11 HA 0.07 0.25 0.81 -0.75 4.34 4.72 3kxsB1 ALA 11 HB3 -0.09 -0.02 -0.02 -0.04 1.41 1.23 3kxsB1 THR 12 H -0.15 0.37 0.17 -0.55 8.28 8.13 3kxsB1 THR 12 HA 0.09 0.05 0.49 -0.75 4.39 4.27 3kxsB1 THR 12 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 3kxsB1 THR 12 HG23 0.04 0.06 -0.38 -0.04 1.22 0.91 3kxsB1 VAL 13 H 0.06 0.20 0.15 -0.55 8.24 8.10 3kxsB1 VAL 13 HA -0.16 0.13 0.44 -0.75 4.13 3.78 3kxsB1 VAL 13 HB 0.12 0.01 0.12 -0.04 2.12 2.33 3kxsB1 VAL 13 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 3kxsB1 VAL 13 HG23 -0.02 0.04 -0.08 -0.04 0.95 0.86 3kxsB1 GLU 14 H -0.03 0.04 -0.11 -0.55 8.60 7.95 3kxsB1 GLU 14 HA -0.16 0.15 0.43 -0.75 4.29 3.95 3kxsB1 GLU 14 HB2 0.02 -0.08 0.06 -0.04 2.09 2.05 3kxsB1 GLU 14 HB3 0.06 0.12 -0.04 -0.04 1.99 2.09 3kxsB1 GLU 14 HG2 0.01 0.08 0.00 -0.04 2.34 2.39 3kxsB1 GLU 14 HG3 -0.06 0.05 0.01 -0.04 2.34 2.30 3kxsB1 LEU 15 H -0.02 -0.04 -0.30 -0.55 8.37 7.46 3kxsB1 LEU 15 HA 0.20 0.14 0.37 -0.75 4.35 4.30 3kxsB1 LEU 15 HB2 0.03 -0.04 0.06 -0.04 1.64 1.64 3kxsB1 LEU 15 HB3 -0.10 -0.01 0.08 -0.04 1.64 1.57 3kxsB1 LEU 15 HG 0.08 0.03 -0.14 -0.04 1.64 1.57 3kxsB1 LEU 15 HD13 0.10 0.02 -0.08 -0.04 0.93 0.92 3kxsB1 LEU 15 HD23 0.06 0.01 0.02 -0.04 0.89 0.94 3kxsB1 LEU 16 H -0.24 0.17 -0.30 -0.55 8.37 7.46 3kxsB1 LEU 16 HA 0.01 0.12 0.70 -0.75 4.35 4.43 3kxsB1 LEU 16 HB2 -0.43 -0.03 0.11 -0.04 1.64 1.25 3kxsB1 LEU 16 HB3 -0.11 0.01 -0.01 -0.04 1.64 1.49 3kxsB1 LEU 16 HG -0.02 0.04 -0.07 -0.04 1.64 1.55 3kxsB1 LEU 16 HD13 -1.14 -0.01 -0.07 -0.04 0.93 -0.33 3kxsB1 LEU 16 HD23 0.26 -0.01 -0.03 -0.04 0.89 1.07 3kxsB1 SER 17 H -0.19 0.41 -0.14 -0.55 8.46 8.00 3kxsB1 SER 17 HA -0.11 -0.00 0.27 -0.75 4.49 3.89 3kxsB1 SER 17 HB2 -0.20 -0.09 0.10 -0.04 3.95 3.72 3kxsB1 SER 17 HB3 -0.38 0.06 0.20 -0.04 3.93 3.76 3kxsB1 PHE 18 H 0.02 0.13 -0.77 -0.55 8.34 7.17 3kxsB1 PHE 18 HA 0.06 0.16 0.75 -0.75 4.62 4.82 3kxsB1 PHE 18 HB2 0.06 0.05 0.02 -0.04 3.15 3.23 3kxsB1 PHE 18 HB3 0.08 0.03 0.03 -0.04 3.06 3.16 3kxsB1 PHE 18 HD2 0.01 0.05 -0.02 -0.04 7.28 7.28 3kxsB1 PHE 18 HE2 -0.00 -0.07 -0.11 -0.04 7.38 7.15 3kxsB1 PHE 18 HZ -0.00 -0.06 -0.07 -0.04 7.32 7.15 3kxsB1 LEU 19 H 0.12 0.18 -0.05 -0.55 8.37 8.07 3kxsB1 LEU 19 HA -0.25 0.08 0.53 -0.75 4.35 3.96 3kxsB1 LEU 19 HB2 -0.11 0.01 0.17 -0.04 1.64 1.67 3kxsB1 LEU 19 HB3 -0.25 -0.04 0.08 -0.04 1.64 1.38 3kxsB1 LEU 19 HG -0.76 -0.02 -0.04 -0.04 1.64 0.77 3kxsB1 LEU 19 HD13 -1.14 0.02 0.00 -0.04 0.93 -0.23 3kxsB1 LEU 19 HD23 -1.07 -0.02 -0.03 -0.04 0.89 -0.27 3kxsB1 PRO 20 HA 0.12 0.05 0.36 -0.51 4.44 4.46 3kxsB1 PRO 20 HB2 0.12 -0.08 -0.01 -0.04 2.28 2.27 3kxsB1 PRO 20 HB3 0.18 0.15 0.15 -0.04 2.02 2.47 3kxsB1 PRO 20 HG2 0.09 -0.12 0.11 -0.04 2.03 2.07 3kxsB1 PRO 20 HG3 0.34 0.14 0.12 -0.04 2.03 2.59 3kxsB1 PRO 20 HD2 -0.35 0.02 -0.05 -0.04 3.68 3.25 3kxsB1 PRO 20 HD3 -0.25 0.22 0.27 -0.04 3.65 3.85 3kxsB1 SER 21 H 0.11 0.19 0.16 -0.55 8.46 8.37 3kxsB1 SER 21 HA 0.20 0.07 0.32 -0.75 4.49 4.33 3kxsB1 SER 21 HB2 0.07 0.01 0.05 -0.04 3.95 4.03 3kxsB1 SER 21 HB3 0.06 -0.03 0.19 -0.04 3.93 4.12 3kxsB1 ASP 22 H 0.09 0.20 -0.86 -0.55 8.40 7.29 3kxsB1 ASP 22 HA 0.06 0.17 0.60 -0.75 4.63 4.71 3kxsB1 ASP 22 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 3kxsB1 ASP 22 HB3 0.06 0.02 -0.20 -0.04 2.70 2.54 3kxsB1 PHE 23 H 0.03 0.75 0.24 -0.55 8.34 8.81 3kxsB1 PHE 23 HA -0.13 0.12 0.82 -0.75 4.62 4.67 3kxsB1 PHE 23 HB2 -0.31 -0.01 0.12 -0.04 3.15 2.92 3kxsB1 PHE 23 HB3 -0.71 0.05 0.07 -0.04 3.06 2.44 3kxsB1 PHE 23 HD2 -0.80 0.01 -0.01 -0.04 7.28 6.44 3kxsB1 PHE 23 HE2 -0.35 -0.02 -0.04 -0.04 7.38 6.93 3kxsB1 PHE 23 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.23 3kxsB1 PHE 24 H -0.27 0.09 -0.13 -0.55 8.34 7.48 3kxsB1 PHE 24 HA -0.88 0.04 0.30 -0.75 4.62 3.33 3kxsB1 PHE 24 HB2 -0.21 -0.03 -0.05 -0.04 3.15 2.81 3kxsB1 PHE 24 HB3 -0.26 0.06 -0.08 -0.04 3.06 2.74 3kxsB1 PHE 24 HD2 -0.51 -0.01 -0.10 -0.04 7.28 6.62 3kxsB1 PHE 24 HE2 -0.58 0.15 -0.08 -0.04 7.38 6.84 3kxsB1 PHE 24 HZ -0.28 0.05 0.03 -0.04 7.32 7.07 3kxsB1 PRO 25 HA -0.05 0.05 0.45 -0.51 4.44 4.38 3kxsB1 PRO 25 HB2 0.02 -0.00 -0.04 -0.04 2.28 2.21 3kxsB1 PRO 25 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 3kxsB1 PRO 25 HG2 0.08 0.00 0.03 -0.04 2.03 2.11 3kxsB1 PRO 25 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 3kxsB1 PRO 25 HD2 0.04 0.03 0.16 -0.04 3.68 3.86 3kxsB1 PRO 25 HD3 -0.43 0.24 0.19 -0.04 3.65 3.61 3kxsB1 SER 26 H -0.02 0.05 0.12 -0.55 8.46 8.07 3kxsB1 SER 26 HA -0.04 0.23 0.53 -0.75 4.49 4.46 3kxsB1 SER 26 HB2 -0.02 -0.08 0.15 -0.04 3.95 3.96 3kxsB1 SER 26 HB3 -0.01 0.16 0.13 -0.04 3.93 4.18 3kxsB1 VAL 27 H -0.13 0.18 0.13 -0.55 8.24 7.88 3kxsB1 VAL 27 HA -0.26 0.15 0.34 -0.75 4.13 3.60 3kxsB1 VAL 27 HB -0.35 -0.05 0.12 -0.04 2.12 1.81 3kxsB1 VAL 27 HG13 -1.38 0.02 -0.12 -0.04 0.97 -0.55 3kxsB1 VAL 27 HG23 -0.74 0.02 0.04 -0.04 0.95 0.23 3kxsB1 ARG 28 H -0.06 0.10 -0.09 -0.55 8.46 7.86 3kxsB1 ARG 28 HA -0.02 0.10 0.27 -0.75 4.34 3.93 3kxsB1 ARG 28 HB2 0.01 -0.03 0.03 -0.04 1.90 1.88 3kxsB1 ARG 28 HB3 0.02 0.07 -0.03 -0.04 1.80 1.82 3kxsB1 ARG 28 HG2 0.08 -0.01 -0.00 -0.04 1.67 1.69 3kxsB1 ARG 28 HG3 0.06 -0.01 0.03 -0.04 1.67 1.72 3kxsB1 ARG 28 HD2 0.05 0.03 -0.01 -0.04 3.22 3.25 3kxsB1 ARG 28 HD3 0.06 0.02 -0.01 -0.04 3.22 3.25 3kxsB1 ASP 29 H -0.02 0.03 -0.38 -0.55 8.40 7.48 3kxsB1 ASP 29 HA -0.00 0.08 0.43 -0.75 4.63 4.38 3kxsB1 ASP 29 HB2 -0.01 0.03 0.07 -0.04 2.71 2.76 3kxsB1 ASP 29 HB3 -0.00 0.07 -0.07 -0.04 2.70 2.66 3kxsB1 LEU 30 H -0.03 0.62 -0.15 -0.55 8.37 8.26 3kxsB1 LEU 30 HA 0.02 0.02 0.40 -0.75 4.35 4.04 3kxsB1 LEU 30 HB2 -0.07 0.10 0.13 -0.04 1.64 1.76 3kxsB1 LEU 30 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 3kxsB1 LEU 30 HG 0.03 0.10 -0.11 -0.04 1.64 1.61 3kxsB1 LEU 30 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3kxsB1 LEU 30 HD23 0.20 -0.02 -0.05 -0.04 0.89 0.99 3kxsB1 LEU 31 H -0.05 0.60 -0.20 -0.55 8.37 8.17 3kxsB1 LEU 31 HA 0.00 0.01 0.38 -0.75 4.35 3.99 3kxsB1 LEU 31 HB2 -0.02 0.09 0.09 -0.04 1.64 1.77 3kxsB1 LEU 31 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.57 3kxsB1 LEU 31 HG -0.16 0.12 -0.03 -0.04 1.64 1.53 3kxsB1 LEU 31 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.77 3kxsB1 LEU 31 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 3kxsB1 ASP 32 H -0.00 0.55 -0.12 -0.55 8.40 8.28 3kxsB1 ASP 32 HA 0.01 0.01 0.52 -0.75 4.63 4.41 3kxsB1 ASP 32 HB2 -0.00 0.09 0.21 -0.04 2.71 2.97 3kxsB1 ASP 32 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.63 3kxsB1 THR 33 H -0.00 0.67 -0.11 -0.55 8.28 8.28 3kxsB1 THR 33 HA -0.04 0.01 0.47 -0.75 4.39 4.08 3kxsB1 THR 33 HB 0.00 0.12 0.15 -0.04 4.32 4.56 3kxsB1 THR 33 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.06 3kxsB1 ALA 34 H 0.02 0.56 -0.15 -0.55 8.40 8.29 3kxsB1 ALA 34 HA 0.16 -0.00 0.22 -0.75 4.34 3.96 3kxsB1 ALA 34 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 3kxsB1 ALA 35 H 0.02 0.49 -0.29 -0.55 8.40 8.07 3kxsB1 ALA 35 HA 0.03 -0.01 0.50 -0.75 4.34 4.10 3kxsB1 ALA 35 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3kxsB1 ALA 36 H -0.03 0.77 0.04 -0.55 8.40 8.64 3kxsB1 ALA 36 HA -0.05 -0.03 0.35 -0.75 4.34 3.86 3kxsB1 ALA 36 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.39 3kxsB1 LEU 37 H -0.16 0.67 -0.19 -0.55 8.37 8.14 3kxsB1 LEU 37 HA -0.32 0.12 0.72 -0.75 4.35 4.10 3kxsB1 LEU 37 HB2 -0.67 0.06 0.04 -0.04 1.64 1.03 3kxsB1 LEU 37 HB3 -1.36 -0.04 -0.03 -0.04 1.64 0.16 3kxsB1 LEU 37 HG -0.32 -0.02 -0.02 -0.04 1.64 1.25 3kxsB1 LEU 37 HD13 -0.15 0.01 -0.06 -0.04 0.93 0.68 3kxsB1 LEU 37 HD23 -0.22 -0.02 -0.05 -0.04 0.89 0.57 3kxsB1 TYR 38 H -0.05 0.62 0.03 -0.55 8.29 8.33 3kxsB1 TYR 38 HA 0.02 0.16 1.00 -0.75 4.56 4.99 3kxsB1 TYR 38 HB2 -0.02 0.11 0.09 -0.04 3.06 3.20 3kxsB1 TYR 38 HB3 0.07 -0.12 0.15 -0.04 2.98 3.04 3kxsB1 TYR 38 HD2 -0.02 -0.01 -0.03 -0.04 7.15 7.06 3kxsB1 TYR 38 HE2 -0.11 0.02 -0.07 -0.04 6.85 6.66 3kxsB1 ARG 39 H 0.02 0.46 0.02 -0.55 8.46 8.40 3kxsB1 ARG 39 HA 0.07 0.03 0.23 -0.75 4.34 3.92 3kxsB1 ARG 39 HB2 0.02 0.15 0.23 -0.04 1.90 2.26 3kxsB1 ARG 39 HB3 0.01 -0.02 0.15 -0.04 1.80 1.90 3kxsB1 ARG 39 HG2 0.02 -0.02 -0.22 -0.04 1.67 1.41 3kxsB1 ARG 39 HG3 0.03 -0.02 0.02 -0.04 1.67 1.65 3kxsB1 ARG 39 HD2 0.01 0.02 -0.01 -0.04 3.22 3.19 3kxsB1 ARG 39 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 3kxsB1 ASP 40 H 0.04 0.15 -0.15 -0.55 8.40 7.89 3kxsB1 ASP 40 HA 0.02 0.09 0.24 -0.75 4.63 4.23 3kxsB1 ASP 40 HB2 0.02 0.00 0.03 -0.04 2.71 2.72 3kxsB1 ASP 40 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 3kxsB1 ALA 41 H 0.09 0.11 -0.20 -0.55 8.40 7.86 3kxsB1 ALA 41 HA -0.00 0.03 0.52 -0.75 4.34 4.13 3kxsB1 ALA 41 HB3 0.08 0.01 0.07 -0.04 1.41 1.54 3kxsB1 LEU 42 H 0.13 0.61 -0.13 -0.55 8.37 8.44 3kxsB1 LEU 42 HA 0.12 0.02 0.43 -0.75 4.35 4.16 3kxsB1 LEU 42 HB2 0.09 0.09 0.05 -0.04 1.64 1.82 3kxsB1 LEU 42 HB3 0.07 -0.06 -0.04 -0.04 1.64 1.57 3kxsB1 LEU 42 HG 0.17 0.08 0.01 -0.04 1.64 1.86 3kxsB1 LEU 42 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.79 3kxsB1 LEU 42 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 3kxsB1 GLU 43 H 0.04 0.50 -0.15 -0.55 8.60 8.44 3kxsB1 GLU 43 HA 0.02 0.08 0.60 -0.75 4.29 4.23 3kxsB1 GLU 43 HB2 0.02 0.01 0.03 -0.04 2.09 2.10 3kxsB1 GLU 43 HB3 0.01 -0.08 0.11 -0.04 1.99 1.99 3kxsB1 GLU 43 HG2 0.03 -0.04 -0.04 -0.04 2.34 2.25 3kxsB1 GLU 43 HG3 0.04 0.18 0.04 -0.04 2.34 2.55 3kxsB1 SER 44 H 0.01 0.19 -0.56 -0.55 8.46 7.55 3kxsB1 SER 44 HA -0.01 0.04 0.50 -0.75 4.49 4.26 3kxsB1 SER 44 HB2 -0.03 -0.11 0.14 -0.04 3.95 3.91 3kxsB1 SER 44 HB3 -0.01 0.19 0.22 -0.04 3.93 4.29 3kxsB1 PRO 45 HA -0.05 0.18 0.52 -0.51 4.44 4.57 3kxsB1 PRO 45 HB2 -0.05 -0.03 0.13 -0.04 2.28 2.29 3kxsB1 PRO 45 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 3kxsB1 PRO 45 HG2 -0.04 -0.02 -0.00 -0.04 2.03 1.94 3kxsB1 PRO 45 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 3kxsB1 PRO 45 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 3kxsB1 PRO 45 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 3kxsB1 GLU 46 H -0.07 0.11 -0.54 -0.55 8.60 7.56 3kxsB1 GLU 46 HA -0.18 0.20 0.97 -0.75 4.29 4.52 3kxsB1 GLU 46 HB2 -0.07 0.05 -0.03 -0.04 2.09 2.00 3kxsB1 GLU 46 HB3 -0.06 -0.15 0.04 -0.04 1.99 1.77 3kxsB1 GLU 46 HG2 -0.06 0.02 -0.04 -0.04 2.34 2.23 3kxsB1 GLU 46 HG3 -0.06 -0.03 -0.25 -0.04 2.34 1.96 3kxsB1 HIS 47 H -0.15 0.12 0.11 -0.55 8.41 7.95 3kxsB1 HIS 47 HA -0.01 0.16 0.26 -0.75 4.63 4.29 3kxsB1 HIS 47 HB2 -0.02 -0.03 0.03 -0.04 3.26 3.21 3kxsB1 HIS 47 HB3 -0.00 -0.04 -0.06 -0.04 3.20 3.06 3kxsB1 HIS 47 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.94 3kxsB1 HIS 47 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 3kxsB1 CYS 48 H -0.00 0.02 -0.23 -0.55 8.50 7.73 3kxsB1 CYS 48 HA -0.11 -0.00 0.33 -0.75 4.58 4.05 3kxsB1 CYS 48 HB2 -0.69 0.18 0.28 -0.04 2.97 2.70 3kxsB1 CYS 48 HB3 -0.76 -0.05 0.03 -0.04 2.97 2.15 3kxsB1 SER 49 H 0.06 0.85 -0.18 -0.55 8.46 8.65 3kxsB1 SER 49 HA 0.08 0.12 0.38 -0.75 4.49 4.31 3kxsB1 SER 49 HB2 0.16 0.04 0.19 -0.04 3.95 4.31 3kxsB1 SER 49 HB3 0.18 0.23 -0.32 -0.04 3.93 3.98 3kxsB1 PRO 50 HA 0.07 0.08 0.53 -0.51 4.44 4.61 3kxsB1 PRO 50 HB2 0.16 0.04 0.01 -0.04 2.28 2.44 3kxsB1 PRO 50 HB3 -0.08 0.07 0.07 -0.04 2.02 2.04 3kxsB1 PRO 50 HG2 -0.03 0.10 0.09 -0.04 2.03 2.14 3kxsB1 PRO 50 HG3 -0.05 0.06 0.07 -0.04 2.03 2.07 3kxsB1 PRO 50 HD2 0.07 0.15 0.25 -0.04 3.68 4.11 3kxsB1 PRO 50 HD3 0.03 0.16 0.12 -0.04 3.65 3.91 3kxsB1 HIS 51 H 0.11 0.15 -0.17 -0.55 8.41 7.96 3kxsB1 HIS 51 HA -0.14 0.09 0.54 -0.75 4.63 4.37 3kxsB1 HIS 51 HB2 -0.11 0.00 -0.02 -0.04 3.26 3.10 3kxsB1 HIS 51 HB3 -0.19 0.10 -0.04 -0.04 3.20 3.03 3kxsB1 HIS 51 HD2 0.06 0.02 -0.00 -0.04 6.97 7.00 3kxsB1 HIS 51 HE1 -0.19 0.04 -0.02 -0.04 7.75 7.53 3kxsB1 HIS 52 H 0.20 0.10 -0.29 -0.55 8.41 7.89 3kxsB1 HIS 52 HA -0.07 0.06 0.47 -0.75 4.63 4.33 3kxsB1 HIS 52 HB2 0.02 0.23 0.33 -0.04 3.26 3.80 3kxsB1 HIS 52 HB3 -0.01 0.14 0.03 -0.04 3.20 3.32 3kxsB1 HIS 52 HD2 -0.04 0.04 -0.14 -0.04 6.97 6.79 3kxsB1 HIS 52 HE1 -0.08 0.04 -0.05 -0.04 7.75 7.62 3kxsB1 THR 53 H 0.12 0.42 0.05 -0.55 8.28 8.32 3kxsB1 THR 53 HA 0.07 0.11 0.46 -0.75 4.39 4.27 3kxsB1 THR 53 HB 0.06 0.01 0.17 -0.04 4.32 4.52 3kxsB1 THR 53 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.18 3kxsB1 ALA 54 H -0.03 0.51 -0.21 -0.55 8.40 8.13 3kxsB1 ALA 54 HA -0.07 -0.01 0.38 -0.75 4.34 3.90 3kxsB1 ALA 54 HB3 -0.41 0.01 0.11 -0.04 1.41 1.08 3kxsB1 LEU 55 H -0.23 0.59 -0.19 -0.55 8.37 8.00 3kxsB1 LEU 55 HA -0.12 -0.05 0.34 -0.75 4.35 3.77 3kxsB1 LEU 55 HB2 -0.17 0.05 0.11 -0.04 1.64 1.59 3kxsB1 LEU 55 HB3 -0.12 0.09 0.18 -0.04 1.64 1.75 3kxsB1 LEU 55 HG -0.03 -0.00 -0.13 -0.04 1.64 1.44 3kxsB1 LEU 55 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 3kxsB1 LEU 55 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.59 3kxsB1 ARG 56 H -0.02 0.75 -0.19 -0.55 8.46 8.45 3kxsB1 ARG 56 HA 0.03 -0.02 0.37 -0.75 4.34 3.96 3kxsB1 ARG 56 HB2 0.03 0.21 0.23 -0.04 1.90 2.33 3kxsB1 ARG 56 HB3 0.04 -0.08 -0.01 -0.04 1.80 1.70 3kxsB1 ARG 56 HG2 0.05 -0.02 0.07 -0.04 1.67 1.72 3kxsB1 ARG 56 HG3 0.06 0.02 0.09 -0.04 1.67 1.79 3kxsB1 ARG 56 HD2 0.06 -0.11 0.00 -0.04 3.22 3.13 3kxsB1 ARG 56 HD3 0.04 -0.05 0.03 -0.04 3.22 3.20 3kxsB1 GLN 57 H 0.00 0.44 -0.15 -0.55 8.47 8.22 3kxsB1 GLN 57 HA 0.05 0.02 0.37 -0.75 4.36 4.05 3kxsB1 GLN 57 HB2 0.03 0.02 0.08 -0.04 2.15 2.24 3kxsB1 GLN 57 HB3 0.04 -0.06 0.07 -0.04 2.02 2.03 3kxsB1 GLN 57 HG2 0.01 0.39 0.15 -0.04 2.40 2.91 3kxsB1 GLN 57 HG3 0.02 -0.08 0.00 -0.04 2.39 2.29 3kxsB1 GLN 57 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 3kxsB1 GLN 57 HE22 0.03 0.37 0.14 -0.04 7.69 8.19 3kxsB1 ALA 58 H 0.02 0.62 -0.09 -0.55 8.40 8.40 3kxsB1 ALA 58 HA 0.22 -0.05 0.35 -0.75 4.34 4.10 3kxsB1 ALA 58 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 3kxsB1 ILE 59 H 0.09 0.72 -0.09 -0.55 8.25 8.42 3kxsB1 ILE 59 HA 0.15 -0.05 0.40 -0.75 4.18 3.93 3kxsB1 ILE 59 HB 0.07 0.19 0.12 -0.04 1.89 2.23 3kxsB1 ILE 59 HG12 0.05 -0.11 0.01 -0.04 1.49 1.40 3kxsB1 ILE 59 HG13 0.05 0.29 0.08 -0.04 1.21 1.59 3kxsB1 ILE 59 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.80 3kxsB1 ILE 59 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 3kxsB1 LEU 60 H 0.09 0.51 -0.16 -0.55 8.37 8.27 3kxsB1 LEU 60 HA 0.08 0.01 0.52 -0.75 4.35 4.20 3kxsB1 LEU 60 HB2 0.06 0.11 0.16 -0.04 1.64 1.94 3kxsB1 LEU 60 HB3 0.05 -0.07 0.01 -0.04 1.64 1.58 3kxsB1 LEU 60 HG 0.05 0.10 0.07 -0.04 1.64 1.83 3kxsB1 LEU 60 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 3kxsB1 LEU 60 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 3kxsB1 CYS 61 H 0.14 0.87 0.03 -0.55 8.50 9.00 3kxsB1 CYS 61 HA 0.07 -0.01 0.48 -0.75 4.58 4.37 3kxsB1 CYS 61 HB2 0.19 0.06 0.09 -0.04 2.97 3.27 3kxsB1 CYS 61 HB3 0.43 0.10 0.16 -0.04 2.97 3.61 3kxsB1 TRP 62 H 0.28 0.61 -0.17 -0.55 7.97 8.15 3kxsB1 TRP 62 HA -0.45 -0.04 0.34 -0.75 4.62 3.71 3kxsB1 TRP 62 HB2 -0.13 0.04 0.09 -0.04 3.23 3.19 3kxsB1 TRP 62 HB3 -0.04 0.20 0.11 -0.04 3.23 3.45 3kxsB1 TRP 62 HD1 -0.04 0.07 -0.20 -0.04 7.22 7.01 3kxsB1 TRP 62 HE1 -0.04 -0.02 -0.08 -0.04 10.20 10.02 3kxsB1 TRP 62 HE3 -1.24 0.04 -0.03 -0.04 7.59 6.31 3kxsB1 TRP 62 HZ2 -0.05 -0.03 -0.03 -0.04 7.44 7.29 3kxsB1 TRP 62 HZ3 -0.21 0.07 -0.27 -0.04 7.13 6.67 3kxsB1 TRP 62 HH2 -0.07 -0.02 -0.15 -0.04 7.19 6.92 3kxsB1 GLY 63 H 0.15 0.54 -0.16 -0.55 8.43 8.42 3kxsB1 GLY 63 HA2 -0.02 -0.03 0.45 -0.51 4.01 3.90 3kxsB1 GLY 63 HA3 0.03 0.10 0.31 -0.51 4.01 3.95 3kxsB1 ASP 64 H -0.04 0.57 -0.19 -0.55 8.40 8.19 3kxsB1 ASP 64 HA -0.06 -0.00 0.31 -0.75 4.63 4.12 3kxsB1 ASP 64 HB2 -0.05 0.16 0.23 -0.04 2.71 3.00 3kxsB1 ASP 64 HB3 -0.05 -0.07 0.03 -0.04 2.70 2.57 3kxsB1 LEU 65 H -0.25 0.63 -0.01 -0.55 8.37 8.18 3kxsB1 LEU 65 HA -0.18 0.00 0.37 -0.75 4.35 3.78 3kxsB1 LEU 65 HB2 -0.73 0.12 0.16 -0.04 1.64 1.16 3kxsB1 LEU 65 HB3 -0.45 -0.10 0.01 -0.04 1.64 1.06 3kxsB1 LEU 65 HG -0.19 0.13 0.05 -0.04 1.64 1.59 3kxsB1 LEU 65 HD13 -0.45 -0.02 -0.06 -0.04 0.93 0.36 3kxsB1 LEU 65 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 3kxsB1 MET 66 H -0.52 0.66 -0.14 -0.55 8.47 7.93 3kxsB1 MET 66 HA -0.31 -0.05 0.47 -0.75 4.52 3.87 3kxsB1 MET 66 HB2 -0.31 0.17 0.12 -0.04 2.15 2.09 3kxsB1 MET 66 HB3 -0.16 -0.04 -0.04 -0.04 2.03 1.75 3kxsB1 MET 66 HG2 -1.36 0.09 0.02 -0.04 2.63 1.33 3kxsB1 MET 66 HG3 -0.21 -0.03 -0.01 -0.04 2.56 2.26 3kxsB1 MET 66 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 3kxsB1 THR 67 H -0.14 0.58 -0.15 -0.55 8.28 8.03 3kxsB1 THR 67 HA -0.01 0.02 0.50 -0.75 4.39 4.15 3kxsB1 THR 67 HB -0.05 0.08 0.18 -0.04 4.32 4.49 3kxsB1 THR 67 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 3kxsB1 LEU 68 H -0.07 0.61 -0.09 -0.55 8.37 8.27 3kxsB1 LEU 68 HA 0.04 0.02 0.49 -0.75 4.35 4.15 3kxsB1 LEU 68 HB2 -0.06 -0.00 0.11 -0.04 1.64 1.64 3kxsB1 LEU 68 HB3 -0.06 0.14 0.19 -0.04 1.64 1.87 3kxsB1 LEU 68 HG 0.01 -0.01 -0.20 -0.04 1.64 1.41 3kxsB1 LEU 68 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 3kxsB1 LEU 68 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 3kxsB1 ALA 69 H -0.06 0.62 0.01 -0.55 8.40 8.42 3kxsB1 ALA 69 HA 0.03 -0.03 0.32 -0.75 4.34 3.91 3kxsB1 ALA 69 HB3 -0.04 0.00 -0.19 -0.04 1.41 1.14 3kxsB1 THR 70 H 0.00 0.64 -0.23 -0.55 8.28 8.15 3kxsB1 THR 70 HA 0.00 0.10 0.60 -0.75 4.39 4.34 3kxsB1 THR 70 HB -0.01 -0.07 0.14 -0.04 4.32 4.35 3kxsB1 THR 70 HG23 0.04 0.16 0.21 -0.04 1.22 1.59 3kxsB1 TRP 71 H 0.23 0.51 -0.14 -0.55 7.97 8.02 3kxsB1 TRP 71 HA -0.02 0.02 0.52 -0.75 4.62 4.38 3kxsB1 TRP 71 HB2 -0.03 0.11 0.18 -0.04 3.23 3.45 3kxsB1 TRP 71 HB3 -0.03 0.04 0.21 -0.04 3.23 3.40 3kxsB1 TRP 71 HD1 -0.02 0.00 0.03 -0.04 7.22 7.19 3kxsB1 TRP 71 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 3kxsB1 TRP 71 HE3 -0.03 0.04 -0.19 -0.04 7.59 7.38 3kxsB1 TRP 71 HZ2 -0.01 -0.00 -0.03 -0.04 7.44 7.36 3kxsB1 TRP 71 HZ3 -0.02 -0.01 -0.05 -0.04 7.13 7.02 3kxsB1 TRP 71 HH2 -0.01 0.00 -0.04 -0.04 7.19 7.09 3kxsB1 VAL 72 H 0.32 0.62 -0.03 -0.55 8.24 8.60 3kxsB1 VAL 72 HA 0.01 -0.03 0.42 -0.75 4.13 3.78 3kxsB1 VAL 72 HB 0.09 0.16 0.17 -0.04 2.12 2.50 3kxsB1 VAL 72 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 3kxsB1 VAL 72 HG23 0.26 0.02 0.05 -0.04 0.95 1.24 3kxsB1 GLY 73 H -0.01 0.52 -0.17 -0.55 8.43 8.23 3kxsB1 GLY 73 HA2 -0.05 -0.07 0.29 -0.51 4.01 3.66 3kxsB1 GLY 73 HA3 -0.04 0.23 0.32 -0.51 4.01 4.02 3kxsB1 THR 74 H -0.16 0.53 -0.20 -0.55 8.28 7.89 3kxsB1 THR 74 HA -0.12 -0.01 0.52 -0.75 4.39 4.02 3kxsB1 THR 74 HB -0.29 0.08 0.19 -0.04 4.32 4.25 3kxsB1 THR 74 HG23 -0.14 -0.04 -0.04 -0.04 1.22 0.95 3kxsB1 ASN 75 H -0.47 0.40 -0.11 -0.55 8.53 7.81 3kxsB1 ASN 75 HA -0.33 0.15 0.86 -0.75 4.76 4.68 3kxsB1 ASN 75 HB2 -1.59 0.10 0.11 -0.04 2.88 1.46 3kxsB1 ASN 75 HB3 -0.77 -0.08 0.02 -0.04 2.79 1.92 3kxsB1 ASN 75 HD21 -0.76 -0.07 0.02 -0.04 7.03 6.17 3kxsB1 ASN 75 HD22 -2.66 0.09 0.08 -0.04 7.74 5.21 3kxsB1 LEU 76 H -0.29 0.71 0.16 -0.55 8.37 8.41 3kxsB1 LEU 76 HA -0.12 0.15 0.84 -0.75 4.35 4.46 3kxsB1 LEU 76 HB2 -0.06 0.04 0.19 -0.04 1.64 1.77 3kxsB1 LEU 76 HB3 -0.03 -0.07 0.22 -0.04 1.64 1.72 3kxsB1 LEU 76 HG -0.25 -0.03 -0.05 -0.04 1.64 1.27 3kxsB1 LEU 76 HD13 0.17 -0.02 0.01 -0.04 0.93 1.06 3kxsB1 LEU 76 HD23 -0.06 0.06 -0.15 -0.04 0.89 0.69 3kxsB1 GLU 77 H -0.12 0.34 -0.51 -0.55 8.60 7.75 3kxsB1 GLU 77 HA -0.06 -0.06 0.13 -0.75 4.29 3.55 3kxsB1 GLU 77 HB2 -0.04 -0.18 0.20 -0.04 2.09 2.03 3kxsB1 GLU 77 HB3 -0.04 0.61 0.76 -0.04 1.99 3.27 3kxsB1 GLU 77 HG2 -0.06 0.11 -0.33 -0.04 2.34 2.01 3kxsB1 GLU 77 HG3 -0.04 -0.15 -0.32 -0.04 2.34 1.79 3kxsB1 ASP 78 H -0.04 0.14 0.04 -0.55 8.40 7.99 3kxsB1 ASP 78 HA -0.04 0.01 0.03 -0.75 4.63 3.88 3kxsB1 ASP 78 HB2 -0.06 0.39 0.23 -0.04 2.71 3.24 3kxsB1 ASP 78 HB3 -0.04 0.00 0.18 -0.04 2.70 2.80 3kxsB1 PRO 79 HA -0.02 0.18 0.56 -0.51 4.44 4.65 3kxsB1 PRO 79 HB2 -0.01 0.01 0.16 -0.04 2.28 2.40 3kxsB1 PRO 79 HB3 -0.01 0.09 0.17 -0.04 2.02 2.23 3kxsB1 PRO 79 HG2 -0.02 0.11 0.10 -0.04 2.03 2.18 3kxsB1 PRO 79 HG3 -0.02 0.10 0.11 -0.04 2.03 2.18 3kxsB1 PRO 79 HD2 -0.03 0.18 0.07 -0.04 3.68 3.86 3kxsB1 PRO 79 HD3 -0.03 -0.25 0.22 -0.04 3.65 3.55 3kxsB1 ALA 80 H -0.02 1.06 -1.25 -0.55 8.40 7.63 3kxsB1 ALA 80 HA -0.02 0.06 0.29 -0.75 4.34 3.92 3kxsB1 ALA 80 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.39 3kxsB1 SER 81 H -0.02 -0.14 -1.45 -0.55 8.46 6.29 3kxsB1 SER 81 HA -0.01 0.17 0.79 -0.75 4.49 4.70 3kxsB1 SER 81 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 3kxsB1 SER 81 HB3 -0.01 -0.06 0.16 -0.04 3.93 3.99 3kxsB1 ARG 82 H -0.02 0.07 -0.63 -0.55 8.46 7.32 3kxsB1 ARG 82 HA -0.04 0.41 0.32 -0.75 4.34 4.28 3kxsB1 ARG 82 HB2 -0.02 -0.05 -0.04 -0.04 1.90 1.75 3kxsB1 ARG 82 HB3 -0.02 -0.01 -0.09 -0.04 1.80 1.63 3kxsB1 ARG 82 HG2 -0.06 0.32 0.03 -0.04 1.67 1.93 3kxsB1 ARG 82 HG3 -0.04 -0.08 0.08 -0.04 1.67 1.58 3kxsB1 ARG 82 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 3kxsB1 ARG 82 HD3 -0.05 0.02 0.03 -0.04 3.22 3.17 3kxsB1 ASP 83 H -0.01 -0.04 -0.99 -0.55 8.40 6.82 3kxsB1 ASP 83 HA 0.00 0.33 0.91 -0.75 4.63 5.11 3kxsB1 ASP 83 HB2 0.01 0.03 -0.11 -0.04 2.71 2.60 3kxsB1 ASP 83 HB3 0.02 -0.10 0.02 -0.04 2.70 2.60 3kxsB1 LEU 84 H 0.00 0.55 0.02 -0.55 8.37 8.39 3kxsB1 LEU 84 HA 0.03 0.01 0.36 -0.75 4.35 4.00 3kxsB1 LEU 84 HB2 -0.00 0.04 0.18 -0.04 1.64 1.82 3kxsB1 LEU 84 HB3 -0.00 0.03 0.11 -0.04 1.64 1.74 3kxsB1 LEU 84 HG 0.02 -0.03 0.05 -0.04 1.64 1.63 3kxsB1 LEU 84 HD13 -0.01 0.01 0.01 -0.04 0.93 0.91 3kxsB1 LEU 84 HD23 -0.01 -0.02 -0.26 -0.04 0.89 0.55 3kxsB1 VAL 85 H 0.01 0.32 -0.19 -0.55 8.24 7.83 3kxsB1 VAL 85 HA 0.10 -0.01 0.71 -0.75 4.13 4.18 3kxsB1 VAL 85 HB -0.02 0.02 0.03 -0.04 2.12 2.11 3kxsB1 VAL 85 HG13 0.01 0.07 0.09 -0.04 0.97 1.10 3kxsB1 VAL 85 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.85 3kxsB1 VAL 86 H 0.10 -0.14 -0.04 -0.55 8.24 7.62 3kxsB1 VAL 86 HA -0.04 0.04 0.40 -0.75 4.13 3.78 3kxsB1 VAL 86 HB 0.02 0.15 -0.34 -0.04 2.12 1.91 3kxsB1 VAL 86 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 3kxsB1 VAL 86 HG23 -0.02 0.11 0.06 -0.04 0.95 1.06 3kxsB1 SER 87 H 0.05 0.84 0.00 -0.55 8.46 8.80 3kxsB1 SER 87 HA 0.05 0.01 0.54 -0.75 4.49 4.34 3kxsB1 SER 87 HB2 0.06 0.16 0.19 -0.04 3.95 4.32 3kxsB1 SER 87 HB3 0.05 -0.02 0.09 -0.04 3.93 4.01 3kxsB1 TYR 88 H 0.16 0.47 0.12 -0.55 8.29 8.49 3kxsB1 TYR 88 HA 0.02 0.13 0.54 -0.75 4.56 4.49 3kxsB1 TYR 88 HB2 0.01 0.11 0.14 -0.04 3.06 3.27 3kxsB1 TYR 88 HB3 -0.01 -0.13 0.21 -0.04 2.98 3.00 3kxsB1 TYR 88 HD2 -0.00 -0.02 -0.06 -0.04 7.15 7.02 3kxsB1 TYR 88 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 3kxsB1 VAL 89 H 0.03 -0.06 -0.27 -0.55 8.24 7.38 3kxsB1 VAL 89 HA -0.28 0.12 0.55 -0.75 4.13 3.76 3kxsB1 VAL 89 HB -0.19 0.07 0.12 -0.04 2.12 2.07 3kxsB1 VAL 89 HG13 -0.58 0.00 -0.19 -0.04 0.97 0.16 3kxsB1 VAL 89 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 3kxsB1 ASN 90 H 0.02 0.69 0.06 -0.55 8.53 8.76 3kxsB1 ASN 90 HA 0.35 -0.04 0.45 -0.75 4.76 4.77 3kxsB1 ASN 90 HB2 0.08 0.08 0.27 -0.04 2.88 3.27 3kxsB1 ASN 90 HB3 0.11 0.02 0.07 -0.04 2.79 2.95 3kxsB1 ASN 90 HD21 0.18 -0.03 -0.00 -0.04 7.03 7.13 3kxsB1 ASN 90 HD22 0.10 0.02 -0.03 -0.04 7.74 7.80 3kxsB1 THR 91 H 0.01 0.70 -0.08 -0.55 8.28 8.36 3kxsB1 THR 91 HA 0.02 0.01 0.32 -0.75 4.39 3.99 3kxsB1 THR 91 HB 0.01 0.51 0.28 -0.04 4.32 5.07 3kxsB1 THR 91 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 3kxsB1 ASN 92 H -0.28 0.72 -0.03 -0.55 8.53 8.39 3kxsB1 ASN 92 HA -0.07 0.21 1.04 -0.75 4.76 5.19 3kxsB1 ASN 92 HB2 -0.82 0.12 0.18 -0.04 2.88 2.32 3kxsB1 ASN 92 HB3 -0.18 -0.06 0.14 -0.04 2.79 2.65 3kxsB1 ASN 92 HD21 0.13 -0.02 0.02 -0.04 7.03 7.11 3kxsB1 ASN 92 HD22 0.08 -0.01 0.04 -0.04 7.74 7.81 3kxsB1 VAL 93 H -0.02 0.60 -0.04 -0.55 8.24 8.24 3kxsB1 VAL 93 HA 0.12 0.16 1.06 -0.75 4.13 4.72 3kxsB1 VAL 93 HB -0.00 0.01 -0.22 -0.04 2.12 1.87 3kxsB1 VAL 93 HG13 0.04 0.03 -0.01 -0.04 0.97 0.98 3kxsB1 VAL 93 HG23 0.35 -0.02 0.07 -0.04 0.95 1.31 3kxsB1 GLY 94 H 0.15 0.53 0.15 -0.55 8.43 8.71 3kxsB1 GLY 94 HA2 0.21 -0.06 0.40 -0.51 4.01 4.05 3kxsB1 GLY 94 HA3 0.13 0.19 0.47 -0.51 4.01 4.29 3kxsB1 LEU 95 H 0.04 0.24 -0.18 -0.55 8.37 7.93 3kxsB1 LEU 95 HA -0.11 0.09 0.29 -0.75 4.35 3.87 3kxsB1 LEU 95 HB2 -0.01 0.08 0.10 -0.04 1.64 1.76 3kxsB1 LEU 95 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.63 3kxsB1 LEU 95 HG -0.11 -0.03 -0.22 -0.04 1.64 1.23 3kxsB1 LEU 95 HD13 -0.06 0.03 0.01 -0.04 0.93 0.87 3kxsB1 LEU 95 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 3kxsB1 LYS 96 H 0.04 0.17 -0.21 -0.55 8.42 7.87 3kxsB1 LYS 96 HA -0.07 0.03 0.36 -0.75 4.32 3.89 3kxsB1 LYS 96 HB2 0.02 0.03 0.13 -0.04 1.87 2.02 3kxsB1 LYS 96 HB3 0.15 0.19 0.17 -0.04 1.79 2.26 3kxsB1 LYS 96 HG2 -0.26 -0.05 -0.12 -0.04 1.46 0.98 3kxsB1 LYS 96 HG3 -0.06 -0.02 0.04 -0.04 1.46 1.38 3kxsB1 LYS 96 HD2 0.22 0.06 0.06 -0.04 1.69 1.99 3kxsB1 LYS 96 HD3 -0.20 -0.03 -0.03 -0.04 1.68 1.37 3kxsB1 LYS 96 HE2 0.04 0.02 0.04 -0.04 2.99 3.04 3kxsB1 LYS 96 HE3 0.11 0.01 0.02 -0.04 2.99 3.09 3kxsB1 PHE 97 H 0.30 0.42 -0.23 -0.55 8.34 8.28 3kxsB1 PHE 97 HA -0.01 0.01 0.46 -0.75 4.62 4.33 3kxsB1 PHE 97 HB2 -0.14 0.09 0.10 -0.04 3.15 3.16 3kxsB1 PHE 97 HB3 -0.24 -0.05 0.00 -0.04 3.06 2.74 3kxsB1 PHE 97 HD2 0.19 0.16 0.04 -0.04 7.28 7.63 3kxsB1 PHE 97 HE2 0.15 0.01 -0.01 -0.04 7.38 7.49 3kxsB1 PHE 97 HZ 0.11 0.01 -0.05 -0.04 7.32 7.34 3kxsB1 ARG 98 H -0.12 0.70 -0.04 -0.55 8.46 8.45 3kxsB1 ARG 98 HA -0.15 -0.02 0.53 -0.75 4.34 3.95 3kxsB1 ARG 98 HB2 -0.29 0.07 0.14 -0.04 1.90 1.78 3kxsB1 ARG 98 HB3 -0.26 0.04 -0.02 -0.04 1.80 1.52 3kxsB1 ARG 98 HG2 -0.20 -0.12 -0.13 -0.04 1.67 1.17 3kxsB1 ARG 98 HG3 -0.22 0.10 0.03 -0.04 1.67 1.53 3kxsB1 ARG 98 HD2 -0.06 0.69 0.01 -0.04 3.22 3.82 3kxsB1 ARG 98 HD3 -0.10 -0.46 0.07 -0.04 3.22 2.68 3kxsB1 GLN 99 H -0.36 0.66 -0.14 -0.55 8.47 8.08 3kxsB1 GLN 99 HA -0.65 0.05 0.33 -0.75 4.36 3.33 3kxsB1 GLN 99 HB2 -0.11 0.10 0.13 -0.04 2.15 2.23 3kxsB1 GLN 99 HB3 -0.09 -0.08 0.00 -0.04 2.02 1.81 3kxsB1 GLN 99 HG2 -0.94 0.03 -0.02 -0.04 2.40 1.43 3kxsB1 GLN 99 HG3 -0.61 0.23 0.04 -0.04 2.39 2.01 3kxsB1 GLN 99 HE21 -0.07 -0.04 -0.10 -0.04 6.97 6.71 3kxsB1 GLN 99 HE22 -0.10 0.03 -0.01 -0.04 7.69 7.57 3kxsB1 LEU 100 H -0.04 0.44 -0.18 -0.55 8.37 8.05 3kxsB1 LEU 100 HA 0.28 -0.02 0.22 -0.75 4.35 4.07 3kxsB1 LEU 100 HB2 -0.11 -0.01 0.08 -0.04 1.64 1.56 3kxsB1 LEU 100 HB3 -0.14 0.08 0.16 -0.04 1.64 1.70 3kxsB1 LEU 100 HG 0.07 0.02 -0.24 -0.04 1.64 1.44 3kxsB1 LEU 100 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 3kxsB1 LEU 100 HD23 -0.25 -0.01 -0.02 -0.04 0.89 0.57 3kxsB1 LEU 101 H 0.07 0.60 -0.20 -0.55 8.37 8.29 3kxsB1 LEU 101 HA 0.12 0.00 0.36 -0.75 4.35 4.08 3kxsB1 LEU 101 HB2 0.04 0.09 0.09 -0.04 1.64 1.81 3kxsB1 LEU 101 HB3 0.04 -0.05 -0.06 -0.04 1.64 1.53 3kxsB1 LEU 101 HG 0.07 0.06 0.02 -0.04 1.64 1.75 3kxsB1 LEU 101 HD13 -0.17 -0.02 -0.10 -0.04 0.93 0.61 3kxsB1 LEU 101 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 3kxsB1 TRP 102 H 0.29 0.68 -0.12 -0.55 7.97 8.27 3kxsB1 TRP 102 HA 0.05 -0.03 0.35 -0.75 4.62 4.23 3kxsB1 TRP 102 HB2 0.11 -0.01 0.12 -0.04 3.23 3.42 3kxsB1 TRP 102 HB3 0.17 0.16 0.20 -0.04 3.23 3.72 3kxsB1 TRP 102 HD1 -0.01 -0.02 0.02 -0.04 7.22 7.17 3kxsB1 TRP 102 HE1 -0.02 0.02 -0.03 -0.04 10.20 10.13 3kxsB1 TRP 102 HE3 0.36 0.12 -0.08 -0.04 7.59 7.94 3kxsB1 TRP 102 HZ2 0.19 0.01 -0.06 -0.04 7.44 7.54 3kxsB1 TRP 102 HZ3 0.36 -0.03 -0.07 -0.04 7.13 7.35 3kxsB1 TRP 102 HH2 0.40 0.02 -0.06 -0.04 7.19 7.50 3kxsB1 PHE 103 H 0.59 0.76 -0.24 -0.55 8.34 8.90 3kxsB1 PHE 103 HA -0.17 -0.02 0.18 -0.75 4.62 3.85 3kxsB1 PHE 103 HB2 0.36 0.06 0.06 -0.04 3.15 3.58 3kxsB1 PHE 103 HB3 0.05 0.12 0.14 -0.04 3.06 3.33 3kxsB1 PHE 103 HD2 -0.44 0.04 -0.07 -0.04 7.28 6.76 3kxsB1 PHE 103 HE2 -0.17 0.00 -0.10 -0.04 7.38 7.07 3kxsB1 PHE 103 HZ 0.18 0.10 -0.10 -0.04 7.32 7.46 3kxsB1 HIS 104 H 0.07 0.51 -0.08 -0.55 8.41 8.36 3kxsB1 HIS 104 HA -0.50 -0.04 0.39 -0.75 4.63 3.72 3kxsB1 HIS 104 HB2 -0.08 0.09 0.14 -0.04 3.26 3.37 3kxsB1 HIS 104 HB3 -0.18 -0.00 0.04 -0.04 3.20 3.01 3kxsB1 HIS 104 HD2 0.03 0.19 0.01 -0.04 6.97 7.15 3kxsB1 HIS 104 HE1 -2.35 -0.01 -0.03 -0.04 7.75 5.32 3kxsB1 ILE 105 H -0.11 0.75 -0.11 -0.55 8.25 8.23 3kxsB1 ILE 105 HA -0.21 0.01 0.49 -0.75 4.18 3.71 3kxsB1 ILE 105 HB -0.13 0.11 0.12 -0.04 1.89 1.94 3kxsB1 ILE 105 HG12 0.02 -0.07 -0.01 -0.04 1.49 1.38 3kxsB1 ILE 105 HG13 -0.02 0.07 0.06 -0.04 1.21 1.27 3kxsB1 ILE 105 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 3kxsB1 ILE 105 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 3kxsB1 SER 106 H -0.55 0.88 -0.03 -0.55 8.46 8.22 3kxsB1 SER 106 HA -0.28 0.00 0.37 -0.75 4.49 3.83 3kxsB1 SER 106 HB2 -1.00 0.11 0.08 -0.04 3.95 3.09 3kxsB1 SER 106 HB3 -0.52 -0.07 0.00 -0.04 3.93 3.30 3kxsB1 CYS 107 H -0.63 0.63 -0.16 -0.55 8.50 7.79 3kxsB1 CYS 107 HA -0.38 0.05 0.16 -0.75 4.58 3.66 3kxsB1 CYS 107 HB2 -1.02 0.16 0.10 -0.04 2.97 2.18 3kxsB1 CYS 107 HB3 -1.16 -0.12 -0.08 -0.04 2.97 1.57 3kxsB1 LEU 108 H -0.44 0.42 -0.37 -0.55 8.37 7.44 3kxsB1 LEU 108 HA -0.28 -0.01 0.47 -0.75 4.35 3.77 3kxsB1 LEU 108 HB2 -0.53 0.14 0.13 -0.04 1.64 1.34 3kxsB1 LEU 108 HB3 -0.56 -0.03 -0.02 -0.04 1.64 0.98 3kxsB1 LEU 108 HG -0.49 0.13 0.01 -0.04 1.64 1.25 3kxsB1 LEU 108 HD13 -1.15 -0.02 -0.10 -0.04 0.93 -0.37 3kxsB1 LEU 108 HD23 -0.34 -0.05 -0.05 -0.04 0.89 0.41 3kxsB1 THR 109 H -0.25 0.39 -0.17 -0.55 8.28 7.69 3kxsB1 THR 109 HA -0.17 0.05 0.40 -0.75 4.39 3.92 3kxsB1 THR 109 HB -0.73 -0.00 0.14 -0.04 4.32 3.69 3kxsB1 THR 109 HG23 -0.85 -0.02 -0.10 -0.04 1.22 0.22 3kxsB1 PHE 110 H -0.18 0.77 0.01 -0.55 8.34 8.40 3kxsB1 PHE 110 HA -0.08 0.13 0.63 -0.75 4.62 4.54 3kxsB1 PHE 110 HB2 -0.18 0.13 0.02 -0.04 3.15 3.07 3kxsB1 PHE 110 HB3 -0.10 -0.06 0.01 -0.04 3.06 2.87 3kxsB1 PHE 110 HD2 -0.17 0.02 -0.07 -0.04 7.28 7.01 3kxsB1 PHE 110 HE2 -0.11 -0.05 -0.09 -0.04 7.38 7.10 3kxsB1 PHE 110 HZ -0.07 0.01 -0.06 -0.04 7.32 7.16 3kxsB1 GLY 111 H -0.10 0.34 -0.29 -0.55 8.43 7.84 3kxsB1 GLY 111 HA2 -0.05 0.07 0.43 -0.51 4.01 3.94 3kxsB1 GLY 111 HA3 0.00 0.08 0.74 -0.51 4.01 4.32 3kxsB1 ARG 112 H -0.02 0.16 0.19 -0.55 8.46 8.24 3kxsB1 ARG 112 HA -0.14 0.07 0.29 -0.75 4.34 3.81 3kxsB1 ARG 112 HB2 0.13 0.03 0.15 -0.04 1.90 2.17 3kxsB1 ARG 112 HB3 0.10 -0.05 0.17 -0.04 1.80 1.98 3kxsB1 ARG 112 HG2 0.15 -0.05 -0.23 -0.04 1.67 1.50 3kxsB1 ARG 112 HG3 0.24 0.02 0.04 -0.04 1.67 1.92 3kxsB1 ARG 112 HD2 0.16 -0.08 -0.02 -0.04 3.22 3.24 3kxsB1 ARG 112 HD3 0.23 0.20 -0.02 -0.04 3.22 3.59 3kxsB1 GLU 113 H 0.04 0.11 -0.01 -0.55 8.60 8.20 3kxsB1 GLU 113 HA 0.08 0.09 0.46 -0.75 4.29 4.16 3kxsB1 GLU 113 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 3kxsB1 GLU 113 HB3 0.05 0.06 -0.02 -0.04 1.99 2.03 3kxsB1 GLU 113 HG2 0.05 0.05 0.04 -0.04 2.34 2.44 3kxsB1 GLU 113 HG3 0.07 -0.01 0.04 -0.04 2.34 2.40 3kxsB1 THR 114 H 0.03 0.17 -0.23 -0.55 8.28 7.70 3kxsB1 THR 114 HA 0.03 0.03 0.41 -0.75 4.39 4.11 3kxsB1 THR 114 HB 0.03 0.21 -0.03 -0.04 4.32 4.48 3kxsB1 THR 114 HG23 -0.06 0.00 -0.01 -0.04 1.22 1.11 3kxsB1 VAL 115 H 0.01 0.39 -0.34 -0.55 8.24 7.74 3kxsB1 VAL 115 HA 0.07 0.03 0.36 -0.75 4.13 3.83 3kxsB1 VAL 115 HB -0.10 0.12 0.07 -0.04 2.12 2.17 3kxsB1 VAL 115 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 3kxsB1 VAL 115 HG23 -0.19 0.03 -0.34 -0.04 0.95 0.41 3kxsB1 LEU 116 H 0.11 0.59 -0.03 -0.55 8.37 8.49 3kxsB1 LEU 116 HA 0.21 -0.01 0.46 -0.75 4.35 4.25 3kxsB1 LEU 116 HB2 0.11 0.09 0.16 -0.04 1.64 1.96 3kxsB1 LEU 116 HB3 0.13 -0.04 0.05 -0.04 1.64 1.73 3kxsB1 LEU 116 HG 0.16 0.27 -0.02 -0.04 1.64 2.01 3kxsB1 LEU 116 HD13 0.15 0.01 -0.03 -0.04 0.93 1.02 3kxsB1 LEU 116 HD23 0.31 -0.01 -0.10 -0.04 0.89 1.06 3kxsB1 GLU 117 H 0.10 0.61 -0.15 -0.55 8.60 8.61 3kxsB1 GLU 117 HA 0.06 0.01 0.48 -0.75 4.29 4.08 3kxsB1 GLU 117 HB2 0.07 0.12 0.15 -0.04 2.09 2.38 3kxsB1 GLU 117 HB3 0.05 -0.04 0.04 -0.04 1.99 1.99 3kxsB1 GLU 117 HG2 0.05 -0.06 0.02 -0.04 2.34 2.30 3kxsB1 GLU 117 HG3 0.06 0.37 0.07 -0.04 2.34 2.80 3kxsB1 TYR 118 H 0.20 0.58 -0.09 -0.55 8.29 8.43 3kxsB1 TYR 118 HA 0.03 0.02 0.48 -0.75 4.56 4.34 3kxsB1 TYR 118 HB2 -0.03 0.04 0.08 -0.04 3.06 3.11 3kxsB1 TYR 118 HB3 0.07 0.10 0.15 -0.04 2.98 3.26 3kxsB1 TYR 118 HD2 0.17 0.05 -0.25 -0.04 7.15 7.08 3kxsB1 TYR 118 HE2 -0.06 0.13 -0.29 -0.04 6.85 6.60 3kxsB1 LEU 119 H 0.22 0.56 -0.20 -0.55 8.37 8.40 3kxsB1 LEU 119 HA -0.05 0.01 0.44 -0.75 4.35 4.00 3kxsB1 LEU 119 HB2 0.18 0.12 0.19 -0.04 1.64 2.08 3kxsB1 LEU 119 HB3 0.14 -0.03 -0.04 -0.04 1.64 1.67 3kxsB1 LEU 119 HG 0.49 0.19 0.05 -0.04 1.64 2.33 3kxsB1 LEU 119 HD13 0.39 -0.05 -0.11 -0.04 0.93 1.11 3kxsB1 LEU 119 HD23 0.32 0.00 -0.01 -0.04 0.89 1.16 3kxsB1 VAL 120 H 0.06 0.63 -0.07 -0.55 8.24 8.31 3kxsB1 VAL 120 HA 0.01 -0.01 0.53 -0.75 4.13 3.91 3kxsB1 VAL 120 HB 0.03 0.10 0.20 -0.04 2.12 2.40 3kxsB1 VAL 120 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.82 3kxsB1 VAL 120 HG23 0.05 0.04 0.08 -0.04 0.95 1.08 3kxsB1 SER 121 H -0.02 0.59 -0.11 -0.55 8.46 8.37 3kxsB1 SER 121 HA -0.03 0.00 0.41 -0.75 4.49 4.12 3kxsB1 SER 121 HB2 -0.05 0.07 0.14 -0.04 3.95 4.07 3kxsB1 SER 121 HB3 -0.04 -0.04 0.04 -0.04 3.93 3.85 3kxsB1 PHE 122 H -0.17 0.86 -0.02 -0.55 8.34 8.45 3kxsB1 PHE 122 HA -0.16 0.03 0.51 -0.75 4.62 4.25 3kxsB1 PHE 122 HB2 -1.02 0.03 0.07 -0.04 3.15 2.19 3kxsB1 PHE 122 HB3 -0.47 0.01 0.06 -0.04 3.06 2.63 3kxsB1 PHE 122 HD2 -0.26 0.06 -0.19 -0.04 7.28 6.85 3kxsB1 PHE 122 HE2 -0.19 0.07 0.06 -0.04 7.38 7.28 3kxsB1 PHE 122 HZ 0.09 -0.01 0.07 -0.04 7.32 7.43 3kxsB1 GLY 123 H 0.02 0.61 -0.22 -0.55 8.43 8.30 3kxsB1 GLY 123 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 3kxsB1 GLY 123 HA3 -0.12 0.06 0.32 -0.51 4.01 3.76 3kxsB1 VAL 124 H -0.10 0.45 -0.12 -0.55 8.24 7.92 3kxsB1 VAL 124 HA -0.17 0.01 0.27 -0.75 4.13 3.49 3kxsB1 VAL 124 HB -0.10 -0.07 0.07 -0.04 2.12 1.98 3kxsB1 VAL 124 HG13 -0.06 0.01 0.08 -0.04 0.97 0.96 3kxsB1 VAL 124 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.73 3kxsB1 TRP 125 H -0.02 0.41 -0.31 -0.55 7.97 7.51 3kxsB1 TRP 125 HA -0.20 -0.00 0.35 -0.75 4.62 4.01 3kxsB1 TRP 125 HB2 -0.26 -0.01 0.15 -0.04 3.23 3.07 3kxsB1 TRP 125 HB3 -0.59 0.03 0.28 -0.04 3.23 2.90 3kxsB1 TRP 125 HD1 -0.14 -0.06 -0.01 -0.04 7.22 6.96 3kxsB1 TRP 125 HE1 -0.10 0.45 -0.30 -0.04 10.20 10.21 3kxsB1 TRP 125 HE3 -1.23 0.03 0.02 -0.04 7.59 6.37 3kxsB1 TRP 125 HZ2 -0.08 0.11 -0.18 -0.04 7.44 7.25 3kxsB1 TRP 125 HZ3 -0.16 -0.05 0.01 -0.04 7.13 6.90 3kxsB1 TRP 125 HH2 -0.06 -0.05 -0.02 -0.04 7.19 7.03 3kxsB1 ILE 126 H -0.24 0.69 0.09 -0.55 8.25 8.24 3kxsB1 ILE 126 HA -0.66 -0.00 0.34 -0.75 4.18 3.11 3kxsB1 ILE 126 HB -0.24 -0.07 0.14 -0.04 1.89 1.69 3kxsB1 ILE 126 HG12 0.17 0.02 0.07 -0.04 1.49 1.71 3kxsB1 ILE 126 HG13 -0.06 0.00 -0.02 -0.04 1.21 1.10 3kxsB1 ILE 126 HG23 0.07 0.09 0.04 -0.04 0.93 1.09 3kxsB1 ILE 126 HD13 -0.00 -0.03 0.08 -0.04 0.88 0.90 3kxsB1 ARG 127 H -0.22 0.47 -0.33 -0.55 8.46 7.83 3kxsB1 ARG 127 HA -0.13 -0.02 0.37 -0.75 4.34 3.81 3kxsB1 ARG 127 HB2 -0.22 0.09 0.04 -0.04 1.90 1.77 3kxsB1 ARG 127 HB3 -0.16 -0.12 0.02 -0.04 1.80 1.50 3kxsB1 ARG 127 HG2 -0.11 -0.07 0.00 -0.04 1.67 1.46 3kxsB1 ARG 127 HG3 -0.32 0.13 0.02 -0.04 1.67 1.46 3kxsB1 ARG 127 HD2 -0.23 -0.06 -0.03 -0.04 3.22 2.85 3kxsB1 ARG 127 HD3 -0.93 -0.07 -0.05 -0.04 3.22 2.12 3kxsB1 THR 128 H -0.31 0.45 -0.42 -0.55 8.28 7.45 3kxsB1 THR 128 HA -0.17 -0.05 0.48 -0.75 4.39 3.90 3kxsB1 THR 128 HB -0.41 0.14 0.12 -0.04 4.32 4.12 3kxsB1 THR 128 HG23 -0.17 -0.01 -0.19 -0.04 1.22 0.81 3kxsB1 PRO 129 HA -0.14 0.19 0.48 -0.51 4.44 4.46 3kxsB1 PRO 129 HB2 -0.09 -0.13 0.01 -0.04 2.28 2.04 3kxsB1 PRO 129 HB3 -0.08 0.00 0.11 -0.04 2.02 2.01 3kxsB1 PRO 129 HG2 -0.07 -0.03 0.08 -0.04 2.03 1.96 3kxsB1 PRO 129 HG3 -0.08 0.08 0.08 -0.04 2.03 2.07 3kxsB1 PRO 129 HD2 -0.11 0.03 0.18 -0.04 3.68 3.74 3kxsB1 PRO 129 HD3 -0.11 0.24 0.26 -0.04 3.65 4.00 3kxsB1 PRO 130 HA -0.20 0.16 0.28 -0.51 4.44 4.17 3kxsB1 PRO 130 HB2 -0.08 -0.08 0.14 -0.04 2.28 2.22 3kxsB1 PRO 130 HB3 -0.09 0.05 0.09 -0.04 2.02 2.02 3kxsB1 PRO 130 HG2 -0.08 -0.01 0.11 -0.04 2.03 2.01 3kxsB1 PRO 130 HG3 -0.13 0.12 0.12 -0.04 2.03 2.10 3kxsB1 PRO 130 HD2 -0.09 0.02 0.21 -0.04 3.68 3.78 3kxsB1 PRO 130 HD3 -0.14 0.29 0.25 -0.04 3.65 4.01 3kxsB1 ALA 131 H -0.08 0.07 -0.13 -0.55 8.40 7.72 3kxsB1 ALA 131 HA -0.05 0.05 0.31 -0.75 4.34 3.89 3kxsB1 ALA 131 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.36 3kxsB1 ALA 132 H -0.10 0.46 -0.52 -0.55 8.40 7.69 3kxsB1 ALA 132 HA -0.06 0.12 0.81 -0.75 4.34 4.46 3kxsB1 ALA 132 HB3 -0.07 -0.03 0.02 -0.04 1.41 1.29 3kxsB1 ARG 133 H -0.15 0.46 -0.07 -0.55 8.46 8.16 3kxsB1 ARG 133 HA -0.24 0.06 0.33 -0.75 4.34 3.73 3kxsB1 ARG 133 HB2 -0.39 0.00 -0.19 -0.04 1.90 1.28 3kxsB1 ARG 133 HB3 -0.34 -0.07 -0.05 -0.04 1.80 1.30 3kxsB1 ARG 133 HG2 -1.53 -0.01 -0.12 -0.04 1.67 -0.04 3kxsB1 ARG 133 HG3 -0.89 -0.03 0.06 -0.04 1.67 0.77 3kxsB1 ARG 133 HD2 -1.79 -0.02 -0.23 -0.04 3.22 1.14 3kxsB1 ARG 133 HD3 -0.73 0.28 0.03 -0.04 3.22 2.75 3kxsB1 PRO 134 HA 0.07 0.06 0.52 -0.51 4.44 4.58 3kxsB1 PRO 134 HB2 0.36 0.06 -0.02 -0.04 2.28 2.65 3kxsB1 PRO 134 HB3 0.12 -0.04 0.08 -0.04 2.02 2.14 3kxsB1 PRO 134 HG2 0.16 -0.00 0.07 -0.04 2.03 2.22 3kxsB1 PRO 134 HG3 0.05 0.01 0.09 -0.04 2.03 2.14 3kxsB1 PRO 134 HD2 -0.09 0.10 0.20 -0.04 3.68 3.84 3kxsB1 PRO 134 HD3 -0.06 0.25 0.23 -0.04 3.65 4.03 3kxsB1 PRO 135 HA 0.14 0.11 0.22 -0.51 4.44 4.40 3kxsB1 PRO 135 HB2 0.06 -0.02 -0.01 -0.04 2.28 2.27 3kxsB1 PRO 135 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 3kxsB1 PRO 135 HG2 0.05 -0.02 0.06 -0.04 2.03 2.07 3kxsB1 PRO 135 HG3 0.03 0.00 0.07 -0.04 2.03 2.09 3kxsB1 PRO 135 HD2 0.07 0.05 0.19 -0.04 3.68 3.95 3kxsB1 PRO 135 HD3 0.05 0.17 0.20 -0.04 3.65 4.03 3kxsB1 ASN 136 H 0.10 0.06 -0.35 -0.55 8.53 7.79 3kxsB1 ASN 136 HA -0.04 0.17 1.10 -0.75 4.76 5.24 3kxsB1 ASN 136 HB2 -0.06 -0.03 0.03 -0.04 2.88 2.78 3kxsB1 ASN 136 HB3 -0.10 0.06 -0.03 -0.04 2.79 2.68 3kxsB1 ASN 136 HD21 0.01 -0.05 -0.13 -0.04 7.03 6.82 3kxsB1 ASN 136 HD22 -0.01 0.08 -0.08 -0.04 7.74 7.68 3kxsB1 ALA 137 H -0.52 0.08 0.10 -0.55 8.40 7.52 3kxsB1 ALA 137 HA -2.85 0.09 0.38 -0.75 4.34 1.20 3kxsB1 ALA 137 HB3 -1.10 -0.01 0.10 -0.04 1.41 0.36 3kxsB1 PRO 138 HA -0.17 0.11 0.70 -0.51 4.44 4.57 3kxsB1 PRO 138 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 3kxsB1 PRO 138 HB3 -0.09 0.01 0.09 -0.04 2.02 1.99 3kxsB1 PRO 138 HG2 -0.17 -0.02 -0.05 -0.04 2.03 1.74 3kxsB1 PRO 138 HG3 -0.15 0.05 -0.28 -0.04 2.03 1.60 3kxsB1 PRO 138 HD2 -0.96 0.05 0.22 -0.04 3.68 2.95 3kxsB1 PRO 138 HD3 -0.62 0.18 0.12 -0.04 3.65 3.29 3kxsB1 ILE 139 H -0.02 0.15 0.13 -0.55 8.25 7.97 3kxsB1 ILE 139 HA -0.04 0.20 0.90 -0.75 4.18 4.48 3kxsB1 ILE 139 HB -0.11 0.01 -0.10 -0.04 1.89 1.65 3kxsB1 ILE 139 HG12 -0.07 0.04 -0.08 -0.04 1.49 1.33 3kxsB1 ILE 139 HG13 -0.07 -0.07 0.06 -0.04 1.21 1.09 3kxsB1 ILE 139 HG23 -0.10 0.04 -0.23 -0.04 0.93 0.60 3kxsB1 ILE 139 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.57 3kxsB1 LEU 140 H -0.42 0.19 0.08 -0.55 8.37 7.66 3kxsB1 LEU 140 HA -0.51 0.15 0.84 -0.75 4.35 4.07 3kxsB1 LEU 140 HB2 -1.46 0.00 0.03 -0.04 1.64 0.18 3kxsB1 LEU 140 HB3 -0.53 -0.01 0.16 -0.04 1.64 1.23 3kxsB1 LEU 140 HG -1.54 0.01 -0.14 -0.04 1.64 -0.07 3kxsB1 LEU 140 HD13 -0.45 0.01 -0.05 -0.04 0.93 0.40 3kxsB1 LEU 140 HD23 -0.20 -0.01 -0.04 -0.04 0.89 0.60 3kxsB1 SER 141 H -0.33 0.30 0.07 -0.55 8.46 7.96 3kxsB1 SER 141 HA -0.37 0.09 0.24 -0.75 4.49 3.70 3kxsB1 SER 141 HB2 -0.11 -0.00 -0.22 -0.04 3.95 3.57 3kxsB1 SER 141 HB3 -0.04 -0.21 0.17 -0.04 3.93 3.80 3kxsB1 THR 142 H 0.02 0.13 0.03 -0.55 8.28 7.91 3kxsB1 THR 142 HA 0.00 0.24 0.64 -0.75 4.39 4.51 3kxsB1 THR 142 HB 0.05 0.02 0.08 -0.04 4.32 4.43 3kxsB1 THR 142 HG23 0.22 0.03 -0.22 -0.04 1.22 1.20