============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 3 1.040 -40.198 2.570 28.638 -99.200 -91.000 TRP6 3 1.020 -38.687 3.466 27.056 -99.200 -91.000 PHE 17 1.000 -26.819 1.831 20.584 -99.200 -91.000 HIS 19 0.900 -22.106 -7.095 21.300 -99.200 -91.000 HIS 32 0.900 -27.188 18.595 17.817 -99.200 -91.000 PHE 34 1.000 -20.696 11.857 19.749 -99.200 -91.000 TYR 41 0.840 -19.879 7.169 15.963 -99.200 -91.000 PHE 44 1.000 -17.977 7.162 11.165 -99.200 -91.000 TYR 59 0.840 -16.291 12.936 15.534 -99.200 -91.000 TYR 68 0.840 -20.810 19.521 13.769 -99.200 -91.000 TYR 74 0.840 -32.521 19.985 20.525 -99.200 -91.000 TRP 85 1.040 -24.797 14.127 2.570 -99.200 -91.000 TRP6 85 1.020 -25.156 15.894 4.086 -99.200 -91.000 TYR 92 0.840 -18.123 9.627 -2.048 -99.200 -91.000 PHE 93 1.000 -19.317 7.361 6.045 -99.200 -91.000 PHE 95 1.000 -27.084 12.076 6.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kx0X1 GLU 4 HA 0.04 0.00 0.04 -0.75 4.29 3.62 3kx0X1 GLU 4 HB2 0.05 -0.01 0.01 -0.04 2.09 2.10 3kx0X1 GLU 4 HB3 0.08 -0.02 0.03 -0.04 1.99 2.04 3kx0X1 GLU 4 HG2 0.05 -0.00 0.02 -0.04 2.34 2.36 3kx0X1 GLU 4 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 3kx0X1 ASP 6 HA 0.16 -0.08 0.26 -0.75 4.63 4.22 3kx0X1 ASP 6 HB2 0.05 0.11 0.08 -0.04 2.71 2.90 3kx0X1 ASP 6 HB3 0.03 0.03 0.17 -0.04 2.70 2.89 3kx0X1 TRP 7 H 0.51 0.15 0.15 -0.55 7.97 8.23 3kx0X1 TRP 7 HA 0.00 0.11 0.35 -0.75 4.62 4.32 3kx0X1 TRP 7 HB2 -0.00 -0.05 0.18 -0.04 3.23 3.31 3kx0X1 TRP 7 HB3 -0.00 0.07 0.02 -0.04 3.23 3.28 3kx0X1 TRP 7 HD1 -0.00 -0.02 0.12 -0.04 7.22 7.28 3kx0X1 TRP 7 HE1 -0.00 0.03 0.03 -0.04 10.20 10.21 3kx0X1 TRP 7 HE3 -0.01 -0.01 -0.02 -0.04 7.59 7.52 3kx0X1 TRP 7 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.41 3kx0X1 TRP 7 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.06 3kx0X1 TRP 7 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 3kx0X1 ASP 8 H 0.20 0.10 -0.05 -0.55 8.40 8.10 3kx0X1 ASP 8 HA 0.12 0.15 0.07 -0.75 4.63 4.21 3kx0X1 ASP 8 HB2 0.08 0.02 0.01 -0.04 2.71 2.77 3kx0X1 ASP 8 HB3 0.06 0.04 -0.07 -0.04 2.70 2.69 3kx0X1 LYS 9 H 0.07 0.19 -0.50 -0.55 8.42 7.62 3kx0X1 LYS 9 HA 0.03 0.14 0.61 -0.75 4.32 4.34 3kx0X1 THR 10 H 0.01 0.19 -0.03 -0.55 8.28 7.90 3kx0X1 THR 10 HA -0.04 0.16 0.67 -0.75 4.39 4.42 3kx0X1 THR 10 HB -0.14 0.03 0.04 -0.04 4.32 4.21 3kx0X1 THR 10 HG23 -0.13 -0.01 -0.11 -0.04 1.22 0.92 3kx0X1 VAL 11 H -0.03 0.39 0.23 -0.55 8.24 8.28 3kx0X1 VAL 11 HA -0.06 0.22 1.01 -0.75 4.13 4.56 3kx0X1 VAL 11 HB -0.17 0.01 0.06 -0.04 2.12 1.97 3kx0X1 VAL 11 HG13 -0.35 0.02 0.08 -0.04 0.97 0.68 3kx0X1 VAL 11 HG23 0.10 0.01 -0.17 -0.04 0.95 0.85 3kx0X1 GLY 12 H 0.07 0.46 0.10 -0.55 8.43 8.52 3kx0X1 GLY 12 HA2 0.05 0.11 0.30 -0.51 4.01 3.96 3kx0X1 GLY 12 HA3 0.06 0.17 0.79 -0.51 4.01 4.52 3kx0X1 ALA 13 H 0.05 0.14 0.18 -0.55 8.40 8.23 3kx0X1 ALA 13 HA 0.06 0.08 0.58 -0.75 4.34 4.31 3kx0X1 ALA 13 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 3kx0X1 ALA 14 H 0.04 0.16 0.19 -0.55 8.40 8.24 3kx0X1 ALA 14 HA 0.05 0.16 0.15 -0.75 4.34 3.95 3kx0X1 ALA 14 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 3kx0X1 GLU 15 H 0.02 0.10 -0.02 -0.55 8.60 8.15 3kx0X1 GLU 15 HA 0.03 0.13 0.49 -0.75 4.29 4.18 3kx0X1 GLU 15 HB2 0.02 -0.04 0.04 -0.04 2.09 2.08 3kx0X1 GLU 15 HB3 0.03 0.07 -0.02 -0.04 1.99 2.03 3kx0X1 GLU 15 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 3kx0X1 GLU 15 HG3 0.01 -0.07 0.05 -0.04 2.34 2.29 3kx0X1 ASP 16 H 0.04 0.06 -0.36 -0.55 8.40 7.59 3kx0X1 ASP 16 HA 0.05 0.10 0.49 -0.75 4.63 4.52 3kx0X1 ASP 16 HB2 0.04 0.04 0.13 -0.04 2.71 2.88 3kx0X1 ASP 16 HB3 0.04 0.07 -0.01 -0.04 2.70 2.76 3kx0X1 VAL 17 H 0.06 0.59 -0.06 -0.55 8.24 8.28 3kx0X1 VAL 17 HA 0.08 0.05 0.38 -0.75 4.13 3.89 3kx0X1 VAL 17 HB 0.07 0.02 -0.01 -0.04 2.12 2.17 3kx0X1 VAL 17 HG13 0.09 -0.00 -0.13 -0.04 0.97 0.89 3kx0X1 VAL 17 HG23 0.08 0.09 -0.20 -0.04 0.95 0.88 3kx0X1 ARG 18 H 0.05 0.56 -0.18 -0.55 8.46 8.33 3kx0X1 ARG 18 HA 0.06 0.02 0.45 -0.75 4.34 4.11 3kx0X1 ARG 18 HB2 0.00 0.01 0.11 -0.04 1.90 1.98 3kx0X1 ARG 18 HB3 0.04 0.05 0.14 -0.04 1.80 1.99 3kx0X1 ARG 18 HG2 0.08 0.01 -0.30 -0.04 1.67 1.43 3kx0X1 ARG 18 HG3 0.05 -0.04 0.03 -0.04 1.67 1.67 3kx0X1 ARG 18 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 3kx0X1 ARG 18 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 3kx0X1 ARG 19 H 0.09 0.40 -0.30 -0.55 8.46 8.11 3kx0X1 ARG 19 HA 0.17 0.00 0.42 -0.75 4.34 4.18 3kx0X1 ARG 19 HB2 0.09 0.04 0.16 -0.04 1.90 2.15 3kx0X1 ARG 19 HB3 0.08 0.10 0.17 -0.04 1.80 2.11 3kx0X1 ARG 19 HG2 0.07 0.01 -0.09 -0.04 1.67 1.62 3kx0X1 ARG 19 HG3 0.18 -0.03 0.07 -0.04 1.67 1.85 3kx0X1 ARG 19 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 3kx0X1 ARG 19 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 3kx0X1 ILE 20 H 0.12 0.48 -0.16 -0.55 8.25 8.14 3kx0X1 ILE 20 HA 0.12 0.04 0.48 -0.75 4.18 4.06 3kx0X1 ILE 20 HB 0.12 0.08 0.16 -0.04 1.89 2.20 3kx0X1 ILE 20 HG12 0.07 0.22 0.03 -0.04 1.49 1.76 3kx0X1 ILE 20 HG13 0.05 -0.02 -0.02 -0.04 1.21 1.18 3kx0X1 ILE 20 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.84 3kx0X1 ILE 20 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 3kx0X1 PHE 21 H 0.26 0.62 -0.01 -0.55 8.34 8.65 3kx0X1 PHE 21 HA 0.05 -0.01 0.43 -0.75 4.62 4.33 3kx0X1 PHE 21 HB2 0.04 0.02 0.10 -0.04 3.15 3.27 3kx0X1 PHE 21 HB3 0.04 0.16 0.18 -0.04 3.06 3.40 3kx0X1 PHE 21 HD2 0.03 0.05 -0.15 -0.04 7.28 7.17 3kx0X1 PHE 21 HE2 0.01 -0.04 -0.33 -0.04 7.38 6.98 3kx0X1 PHE 21 HZ -0.00 0.02 -0.45 -0.04 7.32 6.85 3kx0X1 GLU 22 H 0.24 0.54 -0.23 -0.55 8.60 8.60 3kx0X1 GLU 22 HA 0.01 -0.12 0.45 -0.75 4.29 3.88 3kx0X1 GLU 22 HB2 0.12 0.15 0.19 -0.04 2.09 2.51 3kx0X1 GLU 22 HB3 -0.31 0.03 -0.06 -0.04 1.99 1.60 3kx0X1 GLU 22 HG2 0.09 0.01 0.09 -0.04 2.34 2.49 3kx0X1 GLU 22 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 3kx0X1 HIS 23 H 0.14 0.44 -0.47 -0.55 8.41 7.98 3kx0X1 HIS 23 HA -0.01 0.07 0.80 -0.75 4.63 4.74 3kx0X1 HIS 23 HB2 0.02 0.13 0.13 -0.04 3.26 3.50 3kx0X1 HIS 23 HB3 0.01 -0.07 0.13 -0.04 3.20 3.22 3kx0X1 HIS 23 HD2 0.01 -0.02 0.02 -0.04 6.97 6.94 3kx0X1 HIS 23 HE1 0.03 -0.06 0.01 -0.04 7.75 7.69 3kx0X1 ILE 24 H -0.03 0.27 -0.06 -0.55 8.25 7.89 3kx0X1 ILE 24 HA 0.01 0.05 0.47 -0.75 4.18 3.95 3kx0X1 ILE 24 HB -0.17 0.05 0.17 -0.04 1.89 1.90 3kx0X1 ILE 24 HG12 0.02 0.14 -0.07 -0.04 1.49 1.54 3kx0X1 ILE 24 HG13 -0.00 -0.06 -0.02 -0.04 1.21 1.08 3kx0X1 ILE 24 HG23 -0.04 -0.04 -0.21 -0.04 0.93 0.60 3kx0X1 ILE 24 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 3kx0X1 PRO 25 HA -0.01 0.08 0.51 -0.51 4.44 4.51 3kx0X1 PRO 25 HB2 0.01 -0.02 0.25 -0.04 2.28 2.48 3kx0X1 PRO 25 HB3 0.01 0.04 0.17 -0.04 2.02 2.20 3kx0X1 PRO 25 HG2 0.00 -0.00 0.10 -0.04 2.03 2.09 3kx0X1 PRO 25 HG3 0.01 0.01 0.12 -0.04 2.03 2.13 3kx0X1 PRO 25 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 3kx0X1 PRO 25 HD3 0.02 0.22 0.27 -0.04 3.65 4.12 3kx0X1 ALA 26 H -0.05 0.78 0.02 -0.55 8.40 8.60 3kx0X1 ALA 26 HA -0.01 0.04 0.44 -0.75 4.34 4.06 3kx0X1 ALA 26 HB3 -0.03 0.03 -0.07 -0.04 1.41 1.31 3kx0X1 ILE 27 H -0.03 0.32 0.21 -0.55 8.25 8.20 3kx0X1 ILE 27 HA -0.04 -0.05 0.56 -0.75 4.18 3.89 3kx0X1 ILE 27 HB -0.09 0.11 0.21 -0.04 1.89 2.09 3kx0X1 ILE 27 HG12 -0.08 0.05 -0.29 -0.04 1.49 1.13 3kx0X1 ILE 27 HG13 -0.02 -0.05 -0.03 -0.04 1.21 1.07 3kx0X1 ILE 27 HG23 -0.22 -0.01 -0.18 -0.04 0.93 0.48 3kx0X1 ILE 27 HD13 -0.13 0.00 -0.11 -0.04 0.88 0.60 3kx0X1 LEU 28 H -0.06 0.07 0.32 -0.55 8.37 8.15 3kx0X1 LEU 28 HA -0.02 0.36 1.14 -0.75 4.35 5.08 3kx0X1 LEU 28 HB2 -0.44 -0.03 0.13 -0.04 1.64 1.26 3kx0X1 LEU 28 HB3 -0.06 -0.00 -0.09 -0.04 1.64 1.45 3kx0X1 LEU 28 HG 0.02 0.02 -0.03 -0.04 1.64 1.60 3kx0X1 LEU 28 HD13 -0.05 0.01 -0.29 -0.04 0.93 0.56 3kx0X1 LEU 28 HD23 -0.32 0.02 -0.03 -0.04 0.89 0.51 3kx0X1 VAL 29 H 0.04 0.58 0.37 -0.55 8.24 8.69 3kx0X1 VAL 29 HA 0.03 0.27 1.07 -0.75 4.13 4.76 3kx0X1 VAL 29 HB -0.07 -0.07 0.02 -0.04 2.12 1.96 3kx0X1 VAL 29 HG13 -0.10 0.01 -0.05 -0.04 0.97 0.79 3kx0X1 VAL 29 HG23 -0.18 0.01 -0.27 -0.04 0.95 0.46 3kx0X1 GLY 30 H 0.07 0.69 0.42 -0.55 8.43 9.07 3kx0X1 GLY 30 HA2 0.01 0.21 1.13 -0.51 4.01 4.85 3kx0X1 GLY 30 HA3 0.00 -0.01 0.39 -0.51 4.01 3.89 3kx0X1 LEU 31 H -0.01 0.86 0.43 -0.55 8.37 9.10 3kx0X1 LEU 31 HA -0.09 0.32 0.91 -0.75 4.35 4.74 3kx0X1 LEU 31 HB2 0.00 -0.07 0.01 -0.04 1.64 1.54 3kx0X1 LEU 31 HB3 -0.08 -0.06 -0.10 -0.04 1.64 1.37 3kx0X1 LEU 31 HG -0.15 -0.09 -0.42 -0.04 1.64 0.94 3kx0X1 LEU 31 HD13 -0.19 -0.00 -0.15 -0.04 0.93 0.55 3kx0X1 LEU 31 HD23 -0.61 0.06 -0.22 -0.04 0.89 0.08 3kx0X1 GLU 32 H -0.04 0.54 0.23 -0.55 8.60 8.78 3kx0X1 GLU 32 HA 0.04 0.12 0.90 -0.75 4.29 4.60 3kx0X1 GLU 32 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 3kx0X1 GLU 32 HB3 -0.00 -0.02 -0.13 -0.04 1.99 1.79 3kx0X1 GLU 32 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 3kx0X1 GLU 32 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.26 3kx0X1 GLY 33 H 0.10 0.71 0.41 -0.55 8.43 9.11 3kx0X1 GLY 33 HA2 0.02 0.15 0.43 -0.51 4.01 4.09 3kx0X1 GLY 33 HA3 -0.11 0.04 0.37 -0.51 4.01 3.79 3kx0X1 PRO 34 HA -1.32 0.11 0.26 -0.51 4.44 2.99 3kx0X1 PRO 34 HB2 -0.22 0.04 0.02 -0.04 2.28 2.07 3kx0X1 PRO 34 HB3 -0.16 0.06 0.10 -0.04 2.02 1.98 3kx0X1 PRO 34 HG2 -0.14 0.03 0.05 -0.04 2.03 1.93 3kx0X1 PRO 34 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 3kx0X1 PRO 34 HD2 -0.12 0.10 0.23 -0.04 3.68 3.85 3kx0X1 PRO 34 HD3 -0.00 0.18 0.21 -0.04 3.65 3.99 3kx0X1 ASP 35 H -0.34 0.10 -0.45 -0.55 8.40 7.16 3kx0X1 ASP 35 HA -0.29 0.22 0.85 -0.75 4.63 4.65 3kx0X1 ASP 35 HB2 -0.14 0.02 -0.01 -0.04 2.71 2.54 3kx0X1 ASP 35 HB3 -0.11 -0.04 0.11 -0.04 2.70 2.63 3kx0X1 HIS 36 H -0.60 0.56 -0.28 -0.55 8.41 7.55 3kx0X1 HIS 36 HA -0.16 0.05 0.21 -0.75 4.63 3.98 3kx0X1 HIS 36 HB2 -0.10 -0.06 -0.06 -0.04 3.26 3.01 3kx0X1 HIS 36 HB3 -0.15 -0.02 0.04 -0.04 3.20 3.02 3kx0X1 HIS 36 HD2 -0.04 -0.06 -0.19 -0.04 6.97 6.63 3kx0X1 HIS 36 HE1 -0.01 0.11 -0.35 -0.04 7.75 7.45 3kx0X1 ARG 37 H -0.10 0.47 0.04 -0.55 8.46 8.32 3kx0X1 ARG 37 HA -0.01 0.22 0.47 -0.75 4.34 4.26 3kx0X1 ARG 37 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.83 3kx0X1 ARG 37 HB3 0.01 0.13 -0.20 -0.04 1.80 1.70 3kx0X1 ARG 37 HG2 -0.02 0.00 -0.27 -0.04 1.67 1.34 3kx0X1 ARG 37 HG3 -0.07 -0.15 -0.16 -0.04 1.67 1.25 3kx0X1 ARG 37 HD2 -0.03 -0.07 -0.02 -0.04 3.22 3.05 3kx0X1 ARG 37 HD3 -0.01 0.27 0.05 -0.04 3.22 3.48 3kx0X1 PHE 38 H 0.20 0.61 0.20 -0.55 8.34 8.79 3kx0X1 PHE 38 HA -0.01 0.12 0.61 -0.75 4.62 4.59 3kx0X1 PHE 38 HB2 -0.00 0.11 0.12 -0.04 3.15 3.34 3kx0X1 PHE 38 HB3 -0.02 -0.10 -0.10 -0.04 3.06 2.79 3kx0X1 PHE 38 HD2 -0.05 0.10 -0.02 -0.04 7.28 7.27 3kx0X1 PHE 38 HE2 -0.03 -0.03 -0.04 -0.04 7.38 7.24 3kx0X1 PHE 38 HZ 0.48 -0.02 -0.05 -0.04 7.32 7.69 3kx0X1 VAL 39 H 0.07 0.56 0.41 -0.55 8.24 8.73 3kx0X1 VAL 39 HA 0.03 0.13 0.86 -0.75 4.13 4.39 3kx0X1 VAL 39 HB -0.01 0.04 -0.29 -0.04 2.12 1.82 3kx0X1 VAL 39 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 3kx0X1 VAL 39 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.67 3kx0X1 ALA 40 H 0.07 0.24 0.27 -0.55 8.40 8.44 3kx0X1 ALA 40 HA 0.00 0.09 0.59 -0.75 4.34 4.26 3kx0X1 ALA 40 HB3 -0.31 0.03 -0.07 -0.04 1.41 1.02 3kx0X1 VAL 41 H 0.18 0.33 0.17 -0.55 8.24 8.37 3kx0X1 VAL 41 HA 0.13 0.28 0.81 -0.75 4.13 4.60 3kx0X1 VAL 41 HB -0.02 0.06 0.08 -0.04 2.12 2.20 3kx0X1 VAL 41 HG13 -0.21 -0.01 -0.09 -0.04 0.97 0.62 3kx0X1 VAL 41 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 3kx0X1 ASN 42 H 0.02 0.24 0.29 -0.55 8.53 8.53 3kx0X1 ASN 42 HA 0.06 0.21 0.87 -0.75 4.76 5.14 3kx0X1 ASN 42 HB2 -0.23 0.15 0.37 -0.04 2.88 3.13 3kx0X1 ASN 42 HB3 -0.83 0.02 -0.02 -0.04 2.79 1.92 3kx0X1 ASN 42 HD21 -0.22 0.44 0.29 -0.04 7.03 7.51 3kx0X1 ASN 42 HD22 -0.40 0.26 0.20 -0.04 7.74 7.76 3kx0X1 ALA 43 H -0.09 0.59 0.37 -0.55 8.40 8.73 3kx0X1 ALA 43 HA 0.01 0.04 0.40 -0.75 4.34 4.03 3kx0X1 ALA 43 HB3 -0.08 0.04 0.16 -0.04 1.41 1.49 3kx0X1 ALA 44 H -0.04 0.24 -0.04 -0.55 8.40 8.02 3kx0X1 ALA 44 HA 0.02 0.09 0.44 -0.75 4.34 4.13 3kx0X1 ALA 44 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 3kx0X1 TYR 45 H 0.09 0.06 -0.14 -0.55 8.29 7.75 3kx0X1 TYR 45 HA -0.08 0.02 0.42 -0.75 4.56 4.17 3kx0X1 TYR 45 HB2 -0.06 -0.05 0.18 -0.04 3.06 3.08 3kx0X1 TYR 45 HB3 0.02 0.10 0.18 -0.04 2.98 3.23 3kx0X1 TYR 45 HD2 -0.07 -0.00 -0.25 -0.04 7.15 6.78 3kx0X1 TYR 45 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 3kx0X1 ARG 46 H 0.17 0.50 -0.12 -0.55 8.46 8.46 3kx0X1 ARG 46 HA 0.14 0.22 0.36 -0.75 4.34 4.31 3kx0X1 ARG 46 HB2 0.07 0.01 0.04 -0.04 1.90 1.98 3kx0X1 ARG 46 HB3 0.06 -0.03 -0.01 -0.04 1.80 1.79 3kx0X1 ARG 46 HG2 0.18 0.02 -0.05 -0.04 1.67 1.79 3kx0X1 ARG 46 HG3 0.16 0.13 -0.11 -0.04 1.67 1.81 3kx0X1 ARG 46 HD2 0.04 -0.07 -0.03 -0.04 3.22 3.12 3kx0X1 ARG 46 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.15 3kx0X1 GLY 47 H 0.05 0.43 -0.40 -0.55 8.43 7.97 3kx0X1 GLY 47 HA2 0.02 0.00 0.41 -0.51 4.01 3.93 3kx0X1 GLY 47 HA3 0.04 -0.01 0.28 -0.51 4.01 3.81 3kx0X1 PHE 48 H 0.11 0.39 -0.22 -0.55 8.34 8.07 3kx0X1 PHE 48 HA -0.05 0.02 0.43 -0.75 4.62 4.26 3kx0X1 PHE 48 HB2 -0.04 -0.12 0.06 -0.04 3.15 3.01 3kx0X1 PHE 48 HB3 -0.19 0.10 0.15 -0.04 3.06 3.08 3kx0X1 PHE 48 HD2 -0.43 0.12 -0.09 -0.04 7.28 6.83 3kx0X1 PHE 48 HE2 -0.95 -0.03 -0.12 -0.04 7.38 6.24 3kx0X1 PHE 48 HZ -0.49 -0.04 -0.11 -0.04 7.32 6.63 3kx0X1 SER 49 H -0.04 0.31 -0.49 -0.55 8.46 7.70 3kx0X1 SER 49 HA -0.23 0.14 0.62 -0.75 4.49 4.26 3kx0X1 SER 49 HB2 -0.44 0.01 -0.14 -0.04 3.95 3.33 3kx0X1 SER 49 HB3 -0.09 -0.01 0.07 -0.04 3.93 3.87 3kx0X1 PRO 50 HA 0.00 0.21 0.43 -0.51 4.44 4.56 3kx0X1 PRO 50 HB2 -0.02 -0.04 0.10 -0.04 2.28 2.28 3kx0X1 PRO 50 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.08 3kx0X1 PRO 50 HG2 -0.03 -0.03 0.03 -0.04 2.03 1.96 3kx0X1 PRO 50 HG3 -0.02 0.13 0.00 -0.04 2.03 2.10 3kx0X1 PRO 50 HD2 -0.08 0.07 0.05 -0.04 3.68 3.68 3kx0X1 PRO 50 HD3 -0.10 0.25 -0.43 -0.04 3.65 3.33 3kx0X1 LEU 51 H 0.02 0.22 -0.71 -0.55 8.37 7.36 3kx0X1 LEU 51 HA -0.03 0.08 0.78 -0.75 4.35 4.43 3kx0X1 LEU 51 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.65 3kx0X1 LEU 51 HB3 -0.11 0.04 -0.04 -0.04 1.64 1.49 3kx0X1 LEU 51 HG -0.05 -0.00 -0.00 -0.04 1.64 1.54 3kx0X1 LEU 51 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.82 3kx0X1 LEU 51 HD23 -0.26 0.00 0.01 -0.04 0.89 0.61 3kx0X1 LEU 52 H -0.03 0.13 0.03 -0.55 8.37 7.95 3kx0X1 LEU 52 HA -0.03 0.28 0.89 -0.75 4.35 4.73 3kx0X1 LEU 52 HB2 -0.00 0.08 -0.02 -0.04 1.64 1.65 3kx0X1 LEU 52 HB3 -0.01 -0.17 0.15 -0.04 1.64 1.57 3kx0X1 LEU 52 HG 0.02 0.00 -0.03 -0.04 1.64 1.59 3kx0X1 LEU 52 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 3kx0X1 LEU 52 HD23 0.04 0.07 -0.28 -0.04 0.89 0.68 3kx0X1 ASP 53 H -0.02 0.09 0.12 -0.55 8.40 8.05 3kx0X1 ASP 53 HA -0.02 -0.05 0.34 -0.75 4.63 4.15 3kx0X1 ASP 53 HB2 -0.02 -0.00 -0.26 -0.04 2.71 2.39 3kx0X1 ASP 53 HB3 -0.02 0.07 0.30 -0.04 2.70 3.00 3kx0X1 THR 54 H -0.05 -0.07 -0.02 -0.55 8.28 7.59 3kx0X1 THR 54 HA -0.09 0.27 0.14 -0.75 4.39 3.96 3kx0X1 THR 54 HB -0.17 0.21 -0.23 -0.04 4.32 4.09 3kx0X1 THR 54 HG23 -0.12 -0.05 -0.06 -0.04 1.22 0.96 3kx0X1 VAL 55 H -0.02 -0.09 0.00 -0.55 8.24 7.59 3kx0X1 VAL 55 HA 0.09 0.02 0.27 -0.75 4.13 3.76 3kx0X1 VAL 55 HB 0.01 -0.04 0.04 -0.04 2.12 2.09 3kx0X1 VAL 55 HG13 0.02 0.04 -0.16 -0.04 0.97 0.83 3kx0X1 VAL 55 HG23 0.03 -0.03 -0.13 -0.04 0.95 0.78 3kx0X1 GLY 56 H 0.11 0.65 0.24 -0.55 8.43 8.88 3kx0X1 GLY 56 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 3kx0X1 GLY 56 HA3 0.03 0.12 0.64 -0.51 4.01 4.29 3kx0X1 GLN 57 H 0.09 0.37 -0.27 -0.55 8.47 8.11 3kx0X1 GLN 57 HA 0.04 0.10 0.51 -0.75 4.36 4.26 3kx0X1 GLN 57 HB2 0.09 0.04 0.01 -0.04 2.15 2.25 3kx0X1 GLN 57 HB3 0.05 0.03 -0.00 -0.04 2.02 2.06 3kx0X1 GLN 57 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 3kx0X1 GLN 57 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.26 3kx0X1 GLN 57 HE21 -0.04 0.09 0.03 -0.04 6.97 7.00 3kx0X1 GLN 57 HE22 -0.02 -0.05 -0.00 -0.04 7.69 7.58 3kx0X1 PRO 58 HA 0.01 0.17 0.38 -0.51 4.44 4.48 3kx0X1 PRO 58 HB2 -0.01 -0.13 -0.01 -0.04 2.28 2.08 3kx0X1 PRO 58 HB3 -0.04 0.17 0.09 -0.04 2.02 2.20 3kx0X1 PRO 58 HG2 -0.02 0.02 0.06 -0.04 2.03 2.06 3kx0X1 PRO 58 HG3 -0.02 0.05 0.06 -0.04 2.03 2.07 3kx0X1 PRO 58 HD2 0.02 0.08 0.18 -0.04 3.68 3.91 3kx0X1 PRO 58 HD3 0.01 0.17 0.24 -0.04 3.65 4.03 3kx0X1 ALA 59 H -0.01 0.68 0.28 -0.55 8.40 8.79 3kx0X1 ALA 59 HA 0.47 0.06 0.42 -0.75 4.34 4.53 3kx0X1 ALA 59 HB3 0.09 0.01 0.11 -0.04 1.41 1.57 3kx0X1 ARG 60 H -0.04 0.19 -0.11 -0.55 8.46 7.94 3kx0X1 ARG 60 HA -0.20 0.09 0.14 -0.75 4.34 3.62 3kx0X1 GLU 61 H 0.04 0.35 -1.08 -0.55 8.60 7.37 3kx0X1 GLU 61 HA -0.01 0.10 0.57 -0.75 4.29 4.19 3kx0X1 GLU 61 HB2 -0.01 -0.12 -0.01 -0.04 2.09 1.91 3kx0X1 GLU 61 HB3 0.02 0.24 0.05 -0.04 1.99 2.27 3kx0X1 GLU 61 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.24 3kx0X1 GLU 61 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.32 3kx0X1 VAL 62 H 0.06 0.47 0.10 -0.55 8.24 8.33 3kx0X1 VAL 62 HA -0.12 0.17 0.91 -0.75 4.13 4.32 3kx0X1 VAL 62 HB -0.25 -0.00 0.07 -0.04 2.12 1.89 3kx0X1 VAL 62 HG13 0.05 0.02 -0.07 -0.04 0.97 0.93 3kx0X1 VAL 62 HG23 -0.88 -0.02 -0.15 -0.04 0.95 -0.14 3kx0X1 TYR 63 H 0.16 0.48 -0.07 -0.55 8.29 8.31 3kx0X1 TYR 63 HA 0.09 0.19 0.86 -0.75 4.56 4.94 3kx0X1 TYR 63 HB2 0.28 -0.03 0.06 -0.04 3.06 3.32 3kx0X1 TYR 63 HB3 0.14 -0.09 0.09 -0.04 2.98 3.08 3kx0X1 TYR 63 HD2 0.21 -0.02 -0.03 -0.04 7.15 7.26 3kx0X1 TYR 63 HE2 0.24 -0.01 -0.06 -0.04 6.85 6.98 3kx0X1 PRO 64 HA 0.11 0.20 0.61 -0.51 4.44 4.85 3kx0X1 PRO 64 HB2 0.04 -0.05 -0.06 -0.04 2.28 2.17 3kx0X1 PRO 64 HB3 0.03 0.01 0.12 -0.04 2.02 2.13 3kx0X1 PRO 64 HG2 0.02 -0.00 -0.03 -0.04 2.03 1.97 3kx0X1 PRO 64 HG3 0.02 0.14 -0.05 -0.04 2.03 2.09 3kx0X1 PRO 64 HD2 0.06 0.05 -0.07 -0.04 3.68 3.67 3kx0X1 PRO 64 HD3 0.02 0.04 -1.14 -0.04 3.65 2.53 3kx0X1 GLU 65 H 0.13 0.09 -0.25 -0.55 8.60 8.02 3kx0X1 GLU 65 HA 0.07 0.05 0.35 -0.75 4.29 4.00 3kx0X1 GLU 65 HB2 0.10 -0.01 0.02 -0.04 2.09 2.16 3kx0X1 GLU 65 HB3 0.06 -0.02 -0.00 -0.04 1.99 1.98 3kx0X1 GLU 65 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 3kx0X1 GLU 65 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 3kx0X1 LEU 66 H 0.19 0.19 -0.48 -0.55 8.37 7.73 3kx0X1 LEU 66 HA 0.09 0.16 0.76 -0.75 4.35 4.61 3kx0X1 GLU 67 H 0.16 0.15 0.05 -0.55 8.60 8.42 3kx0X1 GLU 67 HA 0.30 0.07 0.56 -0.75 4.29 4.47 3kx0X1 GLU 67 HB2 0.10 0.06 -0.28 -0.04 2.09 1.92 3kx0X1 GLU 67 HB3 0.08 -0.04 0.01 -0.04 1.99 1.99 3kx0X1 GLU 67 HG2 0.05 0.25 0.08 -0.04 2.34 2.67 3kx0X1 GLU 67 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.25 3kx0X1 GLY 68 H 0.62 0.19 0.05 -0.55 8.43 8.74 3kx0X1 GLY 68 HA2 0.33 -0.11 0.18 -0.51 4.01 3.91 3kx0X1 GLY 68 HA3 0.15 0.14 0.32 -0.51 4.01 4.11 3kx0X1 GLN 69 H 0.16 -0.06 -0.57 -0.55 8.47 7.45 3kx0X1 GLN 69 HA 0.07 0.09 0.79 -0.75 4.36 4.56 3kx0X1 GLN 69 HB2 0.03 0.01 0.07 -0.04 2.15 2.22 3kx0X1 GLN 69 HB3 0.07 0.31 -0.25 -0.04 2.02 2.11 3kx0X1 GLN 69 HG2 0.02 -0.03 -0.00 -0.04 2.40 2.35 3kx0X1 GLN 69 HG3 0.03 0.04 0.02 -0.04 2.39 2.44 3kx0X1 GLN 69 HE21 0.08 -0.08 0.28 -0.04 6.97 7.21 3kx0X1 GLN 69 HE22 0.04 0.07 0.27 -0.04 7.69 8.03 3kx0X1 GLN 70 H 0.07 0.21 0.07 -0.55 8.47 8.27 3kx0X1 GLN 70 HA 0.08 0.23 0.26 -0.75 4.36 4.18 3kx0X1 GLN 70 HB2 0.01 0.06 0.07 -0.04 2.15 2.25 3kx0X1 GLN 70 HB3 0.05 0.08 0.14 -0.04 2.02 2.25 3kx0X1 GLN 70 HG2 -0.03 -0.12 -0.14 -0.04 2.40 2.07 3kx0X1 GLN 70 HG3 -0.17 0.06 -0.01 -0.04 2.39 2.23 3kx0X1 GLN 70 HE21 -0.05 0.01 0.01 -0.04 6.97 6.90 3kx0X1 GLN 70 HE22 -0.11 0.01 -0.01 -0.04 7.69 7.53 3kx0X1 ILE 71 H 0.05 0.08 -0.33 -0.55 8.25 7.51 3kx0X1 ILE 71 HA 0.13 0.23 0.43 -0.75 4.18 4.22 3kx0X1 ILE 71 HB -0.03 0.07 -0.05 -0.04 1.89 1.84 3kx0X1 ILE 71 HG12 -0.38 0.04 -0.14 -0.04 1.49 0.97 3kx0X1 ILE 71 HG13 -0.52 -0.05 -0.22 -0.04 1.21 0.38 3kx0X1 ILE 71 HG23 -0.18 -0.04 -0.11 -0.04 0.93 0.56 3kx0X1 ILE 71 HD13 -0.26 0.02 -0.63 -0.04 0.88 -0.04 3kx0X1 TYR 72 H -0.26 -0.00 -0.08 -0.55 8.29 7.39 3kx0X1 TYR 72 HA -0.10 0.11 0.28 -0.75 4.56 4.10 3kx0X1 TYR 72 HB2 0.03 -0.17 0.05 -0.04 3.06 2.94 3kx0X1 TYR 72 HB3 0.03 0.11 0.02 -0.04 2.98 3.10 3kx0X1 TYR 72 HD2 0.00 -0.21 0.04 -0.04 7.15 6.95 3kx0X1 TYR 72 HE2 0.07 0.12 -0.40 -0.04 6.85 6.59 3kx0X1 GLU 73 H 0.12 -0.02 -1.17 -0.55 8.60 6.99 3kx0X1 GLU 73 HA 0.12 0.08 0.18 -0.75 4.29 3.91 3kx0X1 GLU 73 HB2 0.11 0.08 -0.05 -0.04 2.09 2.19 3kx0X1 GLU 73 HB3 0.11 0.11 -0.12 -0.04 1.99 2.06 3kx0X1 GLU 73 HG2 0.09 -0.06 0.08 -0.04 2.34 2.41 3kx0X1 GLU 73 HG3 0.08 0.02 0.03 -0.04 2.34 2.43 3kx0X1 LEU 75 HA -0.09 -0.05 0.18 -0.75 4.35 3.64 3kx0X1 LEU 75 HB2 -0.34 0.08 0.01 -0.04 1.64 1.36 3kx0X1 LEU 75 HB3 -0.95 -0.03 -0.13 -0.04 1.64 0.48 3kx0X1 LEU 75 HG -0.23 0.09 -0.14 -0.04 1.64 1.31 3kx0X1 LEU 75 HD13 -0.28 -0.02 -0.13 -0.04 0.93 0.46 3kx0X1 LEU 75 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.52 3kx0X1 ASP 76 H 0.10 0.56 -0.69 -0.55 8.40 7.82 3kx0X1 ASP 76 HA 0.29 0.01 0.46 -0.75 4.63 4.64 3kx0X1 ASP 76 HB2 0.13 0.12 0.11 -0.04 2.71 3.03 3kx0X1 ASP 76 HB3 0.13 -0.06 -0.01 -0.04 2.70 2.73 3kx0X1 ARG 77 H 0.10 0.47 0.31 -0.55 8.46 8.79 3kx0X1 ARG 77 HA 0.09 0.01 0.38 -0.75 4.34 4.07 3kx0X1 ARG 77 HB2 0.07 -0.02 0.09 -0.04 1.90 2.00 3kx0X1 ARG 77 HB3 0.08 0.14 0.10 -0.04 1.80 2.08 3kx0X1 ARG 77 HG2 0.07 0.03 -0.19 -0.04 1.67 1.54 3kx0X1 ARG 77 HG3 0.06 -0.04 -0.39 -0.04 1.67 1.25 3kx0X1 ARG 77 HD2 0.07 -0.00 -0.04 -0.04 3.22 3.21 3kx0X1 ARG 77 HD3 0.05 0.03 -0.08 -0.04 3.22 3.18 3kx0X1 VAL 78 H 0.09 0.15 -0.31 -0.55 8.24 7.61 3kx0X1 VAL 78 HA 0.05 0.14 0.39 -0.75 4.13 3.96 3kx0X1 VAL 78 HB 0.08 0.07 -0.07 -0.04 2.12 2.16 3kx0X1 VAL 78 HG13 0.05 -0.00 -0.46 -0.04 0.97 0.52 3kx0X1 VAL 78 HG23 0.05 0.07 -0.06 -0.04 0.95 0.96 3kx0X1 TYR 79 H 0.25 0.51 -0.25 -0.55 8.29 8.24 3kx0X1 TYR 79 HA 0.05 0.02 0.31 -0.75 4.56 4.19 3kx0X1 TYR 79 HB2 0.21 0.01 -0.04 -0.04 3.06 3.19 3kx0X1 TYR 79 HB3 0.12 0.06 0.13 -0.04 2.98 3.24 3kx0X1 TYR 79 HD2 0.02 -0.02 -0.24 -0.04 7.15 6.87 3kx0X1 TYR 79 HE2 -0.03 -0.01 -0.28 -0.04 6.85 6.49 3kx0X1 GLN 80 H 0.19 0.81 0.03 -0.55 8.47 8.95 3kx0X1 GLN 80 HA 0.00 0.01 0.44 -0.75 4.36 4.06 3kx0X1 GLN 80 HB2 0.08 0.02 0.12 -0.04 2.15 2.34 3kx0X1 GLN 80 HB3 0.06 -0.06 0.01 -0.04 2.02 1.99 3kx0X1 GLN 80 HG2 0.14 -0.06 0.03 -0.04 2.40 2.47 3kx0X1 GLN 80 HG3 0.22 0.07 0.09 -0.04 2.39 2.73 3kx0X1 GLN 80 HE21 0.07 -0.03 -0.02 -0.04 6.97 6.94 3kx0X1 GLN 80 HE22 0.09 -0.01 0.00 -0.04 7.69 7.73 3kx0X1 THR 81 H 0.04 0.54 -0.10 -0.55 8.28 8.21 3kx0X1 THR 81 HA -0.00 0.16 0.64 -0.75 4.39 4.44 3kx0X1 THR 81 HB 0.02 -0.05 0.10 -0.04 4.32 4.34 3kx0X1 THR 81 HG23 0.03 -0.01 0.01 -0.04 1.22 1.20 3kx0X1 GLY 82 H -0.00 0.42 -0.16 -0.55 8.43 8.14 3kx0X1 GLY 82 HA2 -0.01 0.09 0.33 -0.51 4.01 3.91 3kx0X1 GLY 82 HA3 -0.02 0.03 0.46 -0.51 4.01 3.97 3kx0X1 GLU 83 H 0.02 0.02 -0.45 -0.55 8.60 7.65 3kx0X1 GLU 83 HA 0.01 0.13 0.64 -0.75 4.29 4.32 3kx0X1 GLU 83 HB2 0.03 -0.07 -0.01 -0.04 2.09 2.00 3kx0X1 GLU 83 HB3 0.02 0.05 -0.02 -0.04 1.99 2.00 3kx0X1 GLU 83 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 3kx0X1 GLU 83 HG3 0.02 0.06 -0.11 -0.04 2.34 2.26 3kx0X1 PRO 84 HA 0.02 0.15 0.57 -0.51 4.44 4.68 3kx0X1 PRO 84 HB2 0.00 -0.06 0.02 -0.04 2.28 2.20 3kx0X1 PRO 84 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 3kx0X1 PRO 84 HG2 0.00 -0.03 0.12 -0.04 2.03 2.08 3kx0X1 PRO 84 HG3 0.01 0.07 0.16 -0.04 2.03 2.22 3kx0X1 PRO 84 HD2 0.01 0.01 0.24 -0.04 3.68 3.90 3kx0X1 PRO 84 HD3 0.01 0.34 0.40 -0.04 3.65 4.35 3kx0X1 GLN 85 H 0.03 0.60 0.38 -0.55 8.47 8.93 3kx0X1 GLN 85 HA 0.01 0.17 0.93 -0.75 4.36 4.71 3kx0X1 GLN 85 HB2 0.05 0.08 -0.14 -0.04 2.15 2.10 3kx0X1 GLN 85 HB3 0.08 -0.07 0.02 -0.04 2.02 2.00 3kx0X1 GLN 85 HG2 0.11 -0.04 -0.16 -0.04 2.40 2.27 3kx0X1 GLN 85 HG3 0.05 -0.02 0.10 -0.04 2.39 2.48 3kx0X1 GLN 85 HE21 0.13 -0.02 -0.05 -0.04 6.97 6.98 3kx0X1 GLN 85 HE22 0.19 -0.00 -0.05 -0.04 7.69 7.79 3kx0X1 SER 86 H -0.07 0.24 0.19 -0.55 8.46 8.28 3kx0X1 SER 86 HA -0.35 0.25 1.07 -0.75 4.49 4.70 3kx0X1 SER 86 HB2 -0.12 -0.04 0.09 -0.04 3.95 3.85 3kx0X1 SER 86 HB3 -0.22 0.05 0.03 -0.04 3.93 3.75 3kx0X1 GLY 87 H -1.62 0.53 0.34 -0.55 8.43 7.14 3kx0X1 GLY 87 HA2 -0.39 0.20 0.89 -0.51 4.01 4.20 3kx0X1 GLY 87 HA3 -2.05 0.01 0.31 -0.51 4.01 1.76 3kx0X1 SER 88 H 0.26 0.26 0.11 -0.55 8.46 8.54 3kx0X1 SER 88 HA -0.03 0.08 1.00 -0.75 4.49 4.78 3kx0X1 SER 88 HB2 0.00 0.01 -0.09 -0.04 3.95 3.84 3kx0X1 SER 88 HB3 0.11 0.03 0.10 -0.04 3.93 4.12 3kx0X1 GLU 89 H 0.16 0.13 -0.12 -0.55 8.60 8.22 3kx0X1 GLU 89 HA 0.27 -0.10 0.07 -0.75 4.29 3.77 3kx0X1 GLU 89 HB2 0.17 0.19 -0.17 -0.04 2.09 2.24 3kx0X1 GLU 89 HB3 0.14 -0.01 0.05 -0.04 1.99 2.13 3kx0X1 GLU 89 HG2 0.05 -0.02 -0.11 -0.04 2.34 2.22 3kx0X1 GLU 89 HG3 0.07 -0.08 -0.24 -0.04 2.34 2.04 3kx0X1 TRP 90 H 0.58 0.56 0.11 -0.55 7.97 8.68 3kx0X1 TRP 90 HA 0.15 0.14 0.73 -0.75 4.62 4.89 3kx0X1 TRP 90 HB2 0.29 -0.01 0.10 -0.04 3.23 3.57 3kx0X1 TRP 90 HB3 0.14 0.09 -0.03 -0.04 3.23 3.39 3kx0X1 TRP 90 HD1 0.13 0.12 -0.70 -0.04 7.22 6.73 3kx0X1 TRP 90 HE1 0.05 -0.06 0.06 -0.04 10.20 10.20 3kx0X1 TRP 90 HE3 0.05 0.02 -0.06 -0.04 7.59 7.56 3kx0X1 TRP 90 HZ2 0.13 0.05 -0.01 -0.04 7.44 7.58 3kx0X1 TRP 90 HZ3 0.01 -0.15 -0.27 -0.04 7.13 6.67 3kx0X1 TRP 90 HH2 0.12 0.10 -0.12 -0.04 7.19 7.25 3kx0X1 ARG 91 H 0.06 0.12 0.22 -0.55 8.46 8.31 3kx0X1 ARG 91 HA -0.42 0.44 0.68 -0.75 4.34 4.29 3kx0X1 LEU 92 H -0.09 0.37 0.21 -0.55 8.37 8.31 3kx0X1 LEU 92 HA 0.02 0.05 0.72 -0.75 4.35 4.39 3kx0X1 GLN 93 H -0.02 0.12 0.04 -0.55 8.47 8.07 3kx0X1 GLN 93 HA -0.02 0.40 0.64 -0.75 4.36 4.63 3kx0X1 GLU 102 HA -0.01 -0.07 0.23 -0.75 4.29 3.69 3kx0X1 GLU 103 H -0.00 0.12 -0.01 -0.55 8.60 8.16 3kx0X1 GLU 103 HA -0.05 0.20 0.82 -0.75 4.29 4.50 3kx0X1 GLU 103 HB2 -0.02 0.03 -0.17 -0.04 2.09 1.89 3kx0X1 GLU 103 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 3kx0X1 GLU 103 HG2 -0.13 0.00 -0.27 -0.04 2.34 1.89 3kx0X1 GLU 103 HG3 -0.09 -0.01 -0.07 -0.04 2.34 2.13 3kx0X1 ARG 104 H -0.07 0.41 0.13 -0.55 8.46 8.37 3kx0X1 ARG 104 HA -0.06 0.14 0.92 -0.75 4.34 4.59 3kx0X1 ARG 104 HB2 0.18 0.15 0.04 -0.04 1.90 2.23 3kx0X1 ARG 104 HB3 -0.34 -0.10 0.04 -0.04 1.80 1.36 3kx0X1 ARG 104 HG2 0.01 -0.03 -0.39 -0.04 1.67 1.21 3kx0X1 ARG 104 HG3 0.09 0.10 -0.08 -0.04 1.67 1.74 3kx0X1 ARG 104 HD2 -0.11 -0.12 0.03 -0.04 3.22 2.98 3kx0X1 ARG 104 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.15 3kx0X1 TYR 105 H -0.19 0.07 0.18 -0.55 8.29 7.79 3kx0X1 TYR 105 HA 0.06 0.44 0.64 -0.75 4.56 4.94 3kx0X1 TYR 105 HB2 -0.09 -0.12 -0.16 -0.04 3.06 2.65 3kx0X1 TYR 105 HB3 0.01 -0.03 -0.25 -0.04 2.98 2.68 3kx0X1 TYR 105 HD2 0.02 0.07 -0.22 -0.04 7.15 6.97 3kx0X1 TYR 105 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77 3kx0X1 PHE 106 H 0.38 0.39 0.14 -0.55 8.34 8.69 3kx0X1 PHE 106 HA 0.13 0.23 1.25 -0.75 4.62 5.48 3kx0X1 PHE 106 HB2 0.17 0.03 0.01 -0.04 3.15 3.32 3kx0X1 PHE 106 HB3 0.10 0.08 -0.07 -0.04 3.06 3.13 3kx0X1 PHE 106 HD2 0.08 0.09 -0.30 -0.04 7.28 7.12 3kx0X1 PHE 106 HE2 0.13 0.04 -0.12 -0.04 7.38 7.39 3kx0X1 PHE 106 HZ 0.22 0.09 -0.06 -0.04 7.32 7.52 3kx0X1 ASP 107 H 0.15 0.50 0.38 -0.55 8.40 8.87 3kx0X1 ASP 107 HA -0.04 0.12 0.89 -0.75 4.63 4.85 3kx0X1 ASP 107 HB2 0.03 -0.02 0.15 -0.04 2.71 2.82 3kx0X1 ASP 107 HB3 -0.06 0.12 0.14 -0.04 2.70 2.86 3kx0X1 PHE 108 H -0.49 0.53 0.35 -0.55 8.34 8.17 3kx0X1 PHE 108 HA -0.08 0.26 0.76 -0.75 4.62 4.81 3kx0X1 PHE 108 HB2 -0.16 0.08 0.03 -0.04 3.15 3.05 3kx0X1 PHE 108 HB3 -0.15 0.01 -0.23 -0.04 3.06 2.65 3kx0X1 PHE 108 HD2 -0.29 0.04 -0.42 -0.04 7.28 6.58 3kx0X1 PHE 108 HE2 -1.27 0.04 -0.22 -0.04 7.38 5.89 3kx0X1 PHE 108 HZ -1.57 0.05 -0.17 -0.04 7.32 5.59 3kx0X1 VAL 109 H 0.08 0.48 0.36 -0.55 8.24 8.61 3kx0X1 VAL 109 HA -0.04 0.25 0.85 -0.75 4.13 4.43 3kx0X1 VAL 109 HB -0.07 0.02 0.12 -0.04 2.12 2.15 3kx0X1 VAL 109 HG13 -0.01 -0.03 0.06 -0.04 0.97 0.95 3kx0X1 VAL 109 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.75 3kx0X1 VAL 110 H 0.07 0.92 0.38 -0.55 8.24 9.05 3kx0X1 VAL 110 HA 0.03 0.28 1.12 -0.75 4.13 4.81 3kx0X1 VAL 110 HB 0.04 -0.06 0.16 -0.04 2.12 2.23 3kx0X1 VAL 110 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 3kx0X1 VAL 110 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.78 3kx0X1 THR 111 H 0.02 0.52 0.34 -0.55 8.28 8.62 3kx0X1 THR 111 HA 0.02 0.19 0.99 -0.75 4.39 4.83 3kx0X1 THR 111 HB 0.02 0.13 0.14 -0.04 4.32 4.57 3kx0X1 THR 111 HG23 0.01 -0.03 -0.15 -0.04 1.22 1.02 3kx0X1 PRO 112 HA 0.04 0.18 0.73 -0.51 4.44 4.88 3kx0X1 PRO 112 HB2 -0.01 -0.02 -0.04 -0.04 2.28 2.17 3kx0X1 PRO 112 HB3 0.00 0.14 0.07 -0.04 2.02 2.19 3kx0X1 PRO 112 HG2 0.01 -0.05 0.06 -0.04 2.03 2.00 3kx0X1 PRO 112 HG3 0.00 0.36 0.12 -0.04 2.03 2.47 3kx0X1 PRO 112 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 3kx0X1 PRO 112 HD3 0.02 0.15 -0.08 -0.04 3.65 3.70 3kx0X1 ARG 113 H 0.03 0.50 0.27 -0.55 8.46 8.71 3kx0X1 ARG 113 HA 0.03 0.16 0.81 -0.75 4.34 4.59 3kx0X1 ARG 113 HB2 0.04 0.03 -0.18 -0.04 1.90 1.75 3kx0X1 ARG 113 HB3 0.05 -0.15 0.02 -0.04 1.80 1.68 3kx0X1 ARG 113 HG2 0.05 -0.04 -0.26 -0.04 1.67 1.38 3kx0X1 ARG 113 HG3 0.06 0.05 -0.02 -0.04 1.67 1.72 3kx0X1 ARG 113 HD2 0.06 -0.01 -0.09 -0.04 3.22 3.14 3kx0X1 ARG 113 HD3 0.05 0.02 -0.12 -0.04 3.22 3.12 3kx0X1 ARG 114 H 0.03 0.20 0.08 -0.55 8.46 8.21 3kx0X1 ARG 114 HA -0.01 0.25 0.96 -0.75 4.34 4.79 3kx0X1 ARG 114 HB2 0.01 -0.04 0.02 -0.04 1.90 1.86 3kx0X1 ARG 114 HB3 0.00 0.03 -0.11 -0.04 1.80 1.68 3kx0X1 ARG 114 HG2 -0.02 0.01 -0.30 -0.04 1.67 1.32 3kx0X1 ARG 114 HG3 -0.00 -0.04 -0.17 -0.04 1.67 1.41 3kx0X1 ARG 114 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.08 3kx0X1 ARG 114 HD3 -0.01 0.19 -0.07 -0.04 3.22 3.29 3kx0X1 ARG 115 H 0.00 0.69 0.26 -0.55 8.46 8.86 3kx0X1 ARG 115 HA 0.03 0.13 0.63 -0.75 4.34 4.38 3kx0X1 ARG 115 HB2 0.00 -0.08 0.09 -0.04 1.90 1.87 3kx0X1 ARG 115 HB3 0.01 -0.12 0.17 -0.04 1.80 1.82 3kx0X1 ARG 115 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 3kx0X1 ARG 115 HG3 0.00 0.06 -0.03 -0.04 1.67 1.66 3kx0X1 ARG 115 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 3kx0X1 ARG 115 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 3kx0X1 ALA 116 H 0.03 0.15 0.16 -0.55 8.40 8.20 3kx0X1 ALA 116 HA 0.04 0.17 0.45 -0.75 4.34 4.25 3kx0X1 ALA 116 HB3 0.04 0.01 0.11 -0.04 1.41 1.54 3kx0X1 ASP 117 H 0.01 -0.01 -0.29 -0.55 8.40 7.56 3kx0X1 ASP 117 HA 0.01 0.20 0.49 -0.75 4.63 4.57 3kx0X1 ASP 117 HB2 -0.00 0.06 0.14 -0.04 2.71 2.87 3kx0X1 ASP 117 HB3 0.00 -0.02 0.05 -0.04 2.70 2.70 3kx0X1 GLY 118 H 0.01 0.39 -0.62 -0.55 8.43 7.67 3kx0X1 GLY 118 HA2 -0.00 0.07 0.22 -0.51 4.01 3.80 3kx0X1 GLY 118 HA3 -0.00 0.13 0.51 -0.51 4.01 4.13 3kx0X1 SER 119 H -0.01 -0.12 -0.28 -0.55 8.46 7.51 3kx0X1 SER 119 HA -0.04 0.23 0.59 -0.75 4.49 4.52 3kx0X1 SER 119 HB2 -0.04 0.07 0.06 -0.04 3.95 4.00 3kx0X1 SER 119 HB3 -0.02 0.04 -0.02 -0.04 3.93 3.89 3kx0X1 ILE 120 H -0.12 0.20 0.18 -0.55 8.25 7.96 3kx0X1 ILE 120 HA -0.08 0.17 0.84 -0.75 4.18 4.36 3kx0X1 ILE 120 HB -0.39 0.06 0.18 -0.04 1.89 1.70 3kx0X1 ILE 120 HG12 -0.08 -0.04 -0.10 -0.04 1.49 1.23 3kx0X1 ILE 120 HG13 -0.10 -0.07 -0.04 -0.04 1.21 0.96 3kx0X1 ILE 120 HG23 -0.22 -0.01 0.00 -0.04 0.93 0.66 3kx0X1 ILE 120 HD13 -0.12 0.06 -0.08 -0.04 0.88 0.70 3kx0X1 GLU 121 H -0.01 0.73 0.47 -0.55 8.60 9.24 3kx0X1 GLU 121 HA 0.05 0.08 0.60 -0.75 4.29 4.26 3kx0X1 GLU 121 HB2 0.02 -0.07 -0.02 -0.04 2.09 1.97 3kx0X1 GLU 121 HB3 0.03 0.13 0.04 -0.04 1.99 2.14 3kx0X1 GLU 121 HG2 0.04 0.02 -0.21 -0.04 2.34 2.14 3kx0X1 GLU 121 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 3kx0X1 GLY 122 H 0.07 0.29 0.29 -0.55 8.43 8.54 3kx0X1 GLY 122 HA2 0.32 0.02 0.35 -0.51 4.01 4.20 3kx0X1 GLY 122 HA3 0.12 0.24 0.49 -0.51 4.01 4.34 3kx0X1 VAL 123 H 0.09 0.34 0.19 -0.55 8.24 8.31 3kx0X1 VAL 123 HA 0.06 0.21 0.86 -0.75 4.13 4.50 3kx0X1 VAL 123 HB 0.04 0.12 0.06 -0.04 2.12 2.30 3kx0X1 VAL 123 HG13 0.17 -0.02 -0.38 -0.04 0.97 0.70 3kx0X1 VAL 123 HG23 0.02 -0.04 -0.20 -0.04 0.95 0.70 3kx0X1 GLN 124 H 0.03 0.56 0.33 -0.55 8.47 8.84 3kx0X1 GLN 124 HA 0.00 0.13 0.78 -0.75 4.36 4.51 3kx0X1 GLN 124 HB2 0.06 0.09 0.21 -0.04 2.15 2.46 3kx0X1 GLN 124 HB3 0.04 -0.04 0.05 -0.04 2.02 2.03 3kx0X1 GLN 124 HG2 0.04 -0.02 -0.07 -0.04 2.40 2.30 3kx0X1 GLN 124 HG3 0.06 -0.01 -0.08 -0.04 2.39 2.31 3kx0X1 GLN 124 HE21 0.03 0.17 -0.46 -0.04 6.97 6.68 3kx0X1 GLN 124 HE22 0.03 -0.06 -0.14 -0.04 7.69 7.48 3kx0X1 LEU 125 H 0.01 0.63 0.43 -0.55 8.37 8.90 3kx0X1 LEU 125 HA 0.01 0.40 1.26 -0.75 4.35 5.27 3kx0X1 LEU 125 HB2 -0.05 -0.09 -0.00 -0.04 1.64 1.45 3kx0X1 LEU 125 HB3 -0.04 0.04 -0.10 -0.04 1.64 1.50 3kx0X1 LEU 125 HG -0.07 0.05 -0.18 -0.04 1.64 1.39 3kx0X1 LEU 125 HD13 -0.10 -0.05 -0.25 -0.04 0.93 0.49 3kx0X1 LEU 125 HD23 -0.24 -0.01 -0.18 -0.04 0.89 0.42 3kx0X1 ILE 126 H 0.02 0.38 0.36 -0.55 8.25 8.46 3kx0X1 ILE 126 HA -0.01 0.34 0.95 -0.75 4.18 4.71 3kx0X1 ILE 126 HB 0.01 0.00 0.09 -0.04 1.89 1.95 3kx0X1 ILE 126 HG12 0.00 -0.02 -0.22 -0.04 1.49 1.21 3kx0X1 ILE 126 HG13 -0.01 0.12 0.07 -0.04 1.21 1.35 3kx0X1 ILE 126 HG23 0.01 -0.01 0.09 -0.04 0.93 0.98 3kx0X1 ILE 126 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.77 3kx0X1 VAL 127 H -0.03 0.63 0.29 -0.55 8.24 8.58 3kx0X1 VAL 127 HA 0.06 0.26 1.13 -0.75 4.13 4.82 3kx0X1 VAL 127 HB -0.19 -0.05 0.00 -0.04 2.12 1.84 3kx0X1 VAL 127 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.71 3kx0X1 VAL 127 HG23 -0.15 -0.00 -0.25 -0.04 0.95 0.50 3kx0X1 ASP 128 H 0.16 0.74 0.33 -0.55 8.40 9.08 3kx0X1 ASP 128 HA 0.07 0.11 0.92 -0.75 4.63 4.97 3kx0X1 ASP 128 HB2 0.04 0.04 -0.18 -0.04 2.71 2.56 3kx0X1 ASP 128 HB3 0.06 -0.12 0.12 -0.04 2.70 2.72 3kx0X1 ASP 129 H 0.11 0.19 0.16 -0.55 8.40 8.31 3kx0X1 ASP 129 HA -0.25 0.19 0.91 -0.75 4.63 4.72 3kx0X1 ASP 129 HB2 0.27 0.06 0.11 -0.04 2.71 3.11 3kx0X1 ASP 129 HB3 0.05 0.01 0.23 -0.04 2.70 2.95 3kx0X1 VAL 130 H -0.18 0.77 0.41 -0.55 8.24 8.69 3kx0X1 VAL 130 HA -0.03 0.23 0.91 -0.75 4.13 4.48 3kx0X1 VAL 130 HB -0.02 -0.02 0.14 -0.04 2.12 2.18 3kx0X1 VAL 130 HG13 0.01 0.03 -0.17 -0.04 0.97 0.80 3kx0X1 VAL 130 HG23 0.04 0.01 -0.21 -0.04 0.95 0.75 3kx0X1 THR 131 H -0.11 0.21 -0.05 -0.55 8.28 7.79 3kx0X1 THR 131 HA 0.10 0.06 0.38 -0.75 4.39 4.17 3kx0X1 THR 131 HB -0.03 0.03 0.11 -0.04 4.32 4.39 3kx0X1 THR 131 HG23 0.08 0.05 -0.01 -0.04 1.22 1.29 3kx0X1 SER 132 H -0.03 0.14 -0.17 -0.55 8.46 7.86 3kx0X1 SER 132 HA -0.01 0.11 0.26 -0.75 4.49 4.09 3kx0X1 SER 132 HB2 -0.01 0.06 0.04 -0.04 3.95 3.99 3kx0X1 SER 132 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 3kx0X1 ARG 133 H -0.04 0.12 -0.46 -0.55 8.46 7.52 3kx0X1 ARG 133 HA -0.04 0.12 0.47 -0.75 4.34 4.14 3kx0X1 ARG 133 HB2 -0.03 -0.06 0.05 -0.04 1.90 1.82 3kx0X1 ARG 133 HB3 -0.04 0.14 0.08 -0.04 1.80 1.94 3kx0X1 ARG 133 HG2 -0.04 0.02 -0.19 -0.04 1.67 1.41 3kx0X1 ARG 133 HG3 -0.03 0.01 0.05 -0.04 1.67 1.66 3kx0X1 ARG 133 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.14 3kx0X1 ARG 133 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3kx0X1 VAL 134 H -0.11 0.30 -0.08 -0.55 8.24 7.79 3kx0X1 VAL 134 HA -0.14 0.16 0.70 -0.75 4.13 4.10 3kx0X1 VAL 134 HB -0.31 0.01 0.05 -0.04 2.12 1.83 3kx0X1 VAL 134 HG13 -0.34 0.00 -0.01 -0.04 0.97 0.58 3kx0X1 VAL 134 HG23 -0.70 0.01 -0.16 -0.04 0.95 0.05 3kx0X1 ARG 135 H -0.09 0.64 0.02 -0.55 8.46 8.48 3kx0X1 ARG 135 HA -0.05 0.03 0.34 -0.75 4.34 3.90 3kx0X1 ARG 135 HB2 -0.01 0.19 0.11 -0.04 1.90 2.15 3kx0X1 ARG 135 HB3 -0.01 0.00 -0.05 -0.04 1.80 1.70 3kx0X1 ARG 135 HG2 0.00 -0.02 0.06 -0.04 1.67 1.68 3kx0X1 ARG 135 HG3 0.02 -0.00 0.06 -0.04 1.67 1.70 3kx0X1 ARG 135 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.12 3kx0X1 ARG 135 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 3kx0X1 ALA 136 H -0.05 0.15 -1.22 -0.55 8.40 6.72 3kx0X1 ALA 136 HA -0.02 0.08 0.62 -0.75 4.34 4.26 3kx0X1 ALA 136 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 3kx0X1 ARG 137 H -0.04 0.29 -0.67 -0.55 8.46 7.49 3kx0X1 ARG 137 HA -0.03 0.11 0.92 -0.75 4.34 4.58 3kx0X1 ARG 137 HB2 -0.07 0.35 0.15 -0.04 1.90 2.29 3kx0X1 ARG 137 HB3 -0.04 -0.06 0.20 -0.04 1.80 1.85 3kx0X1 ARG 137 HG2 -0.03 -0.07 0.01 -0.04 1.67 1.54 3kx0X1 ARG 137 HG3 -0.04 0.04 0.02 -0.04 1.67 1.65 3kx0X1 ARG 137 HD2 -0.08 0.04 0.05 -0.04 3.22 3.19 3kx0X1 ARG 137 HD3 -0.05 -0.06 0.01 -0.04 3.22 3.09 3kx0X1 GLN 138 H -0.02 0.22 -0.16 -0.55 8.47 7.96 3kx0X1 GLN 138 HA -0.01 0.22 0.57 -0.75 4.36 4.38