============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 1 0.900 108.955 19.404 -44.332 -99.200 -91.000 PHE 3 1.000 107.854 20.813 -37.063 -99.200 -91.000 HIS 8 0.900 120.892 13.059 -26.105 -99.200 -91.000 TYR 25 0.840 124.277 16.191 -36.229 -99.200 -91.000 HIS 26 0.900 124.037 8.113 -35.683 -99.200 -91.000 TYR 28 0.840 131.502 11.376 -29.319 -99.200 -91.000 TYR 32 0.840 125.782 21.552 -16.641 -99.200 -91.000 HIS 40 0.900 123.829 28.246 -22.975 -99.200 -91.000 PHE 54 1.000 134.411 14.020 -24.782 -99.200 -91.000 PHE 59 1.000 133.512 25.984 -22.811 -99.200 -91.000 PHE 61 1.000 138.622 32.630 -21.426 -99.200 -91.000 PHE 70 1.000 140.981 24.450 -26.731 -99.200 -91.000 TYR 76 0.840 133.844 23.027 -13.617 -99.200 -91.000 TYR 78 0.840 129.203 19.789 -15.591 -99.200 -91.000 TRP 79 1.040 130.874 16.089 -22.599 -99.200 -91.000 TRP6 79 1.020 130.638 16.506 -24.915 -99.200 -91.000 PHE 101 1.000 134.078 6.065 -17.537 -99.200 -91.000 HIS 118 0.900 107.516 14.405 -18.702 -99.200 -91.000 TRP 131 1.040 100.059 14.673 -31.081 -99.200 -91.000 TRP6 131 1.020 101.975 16.059 -31.039 -99.200 -91.000 TRP 135 1.040 112.322 8.358 -26.392 -99.200 -91.000 TRP6 135 1.020 113.190 9.745 -28.103 -99.200 -91.000 TYR 138 0.840 112.466 5.087 -16.102 -99.200 -91.000 PHE 140 1.000 117.945 14.516 -16.532 -99.200 -91.000 HIS 143 0.900 121.411 19.147 -15.902 -99.200 -91.000 PHE 165 1.000 116.238 6.772 -11.937 -99.200 -91.000 PHE 170 1.000 125.095 15.596 -14.278 -99.200 -91.000 HIS 174 0.900 137.007 18.560 -14.211 -99.200 -91.000 TYR 181 0.840 129.770 9.174 -13.262 -99.200 -91.000 TYR 182 0.840 134.238 15.671 -9.660 -99.200 -91.000 TYR 186 0.840 122.711 16.735 -4.875 -99.200 -91.000 PHE 188 1.000 117.559 18.674 -8.375 -99.200 -91.000 TRP 189 1.040 115.726 11.692 -12.021 -99.200 -91.000 TRP6 189 1.020 116.079 10.692 -14.135 -99.200 -91.000 PHE 199 1.000 95.938 21.952 -4.834 -99.200 -91.000 HIS 215 0.900 108.260 7.146 -3.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t60S1 HIS 4 HA -0.03 -0.06 0.15 -0.75 4.63 3.93 1t60S1 HIS 4 HB2 0.23 0.07 0.28 -0.04 3.26 3.81 1t60S1 HIS 4 HB3 0.13 -0.01 0.15 -0.04 3.20 3.43 1t60S1 HIS 4 HD2 0.06 0.09 0.12 -0.04 6.97 7.20 1t60S1 HIS 4 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 1t60S1 GLY 5 H -0.09 0.16 0.19 -0.55 8.43 8.14 1t60S1 GLY 5 HA2 -0.31 0.01 0.33 -0.51 4.01 3.53 1t60S1 GLY 5 HA3 -0.31 0.14 0.86 -0.51 4.01 4.19 1t60S1 PHE 6 H 0.18 0.20 0.16 -0.55 8.34 8.33 1t60S1 PHE 6 HA 0.00 0.06 0.60 -0.75 4.62 4.53 1t60S1 PHE 6 HB2 0.01 0.16 -0.16 -0.04 3.15 3.11 1t60S1 PHE 6 HB3 0.02 0.01 -0.06 -0.04 3.06 2.99 1t60S1 PHE 6 HD2 0.04 0.11 -0.04 -0.04 7.28 7.34 1t60S1 PHE 6 HE2 0.04 0.02 0.02 -0.04 7.38 7.42 1t60S1 PHE 6 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.29 1t60S1 LEU 7 H 0.14 0.16 0.25 -0.55 8.37 8.37 1t60S1 LEU 7 HA 0.06 0.36 1.08 -0.75 4.35 5.09 1t60S1 LEU 7 HB2 0.04 -0.10 0.06 -0.04 1.64 1.60 1t60S1 LEU 7 HB3 0.02 -0.02 -0.00 -0.04 1.64 1.60 1t60S1 LEU 7 HG -0.01 0.11 -0.25 -0.04 1.64 1.45 1t60S1 LEU 7 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 1t60S1 LEU 7 HD23 -0.01 0.03 -0.19 -0.04 0.89 0.68 1t60S1 VAL 8 H 0.05 0.64 0.32 -0.55 8.24 8.71 1t60S1 VAL 8 HA 0.11 0.19 0.80 -0.75 4.13 4.48 1t60S1 VAL 8 HB 0.08 0.01 -0.12 -0.04 2.12 2.06 1t60S1 VAL 8 HG13 0.11 0.01 -0.13 -0.04 0.97 0.92 1t60S1 VAL 8 HG23 0.19 0.01 -0.12 -0.04 0.95 0.98 1t60S1 THR 9 H 0.15 0.36 0.13 -0.55 8.28 8.37 1t60S1 THR 9 HA -0.05 0.28 1.08 -0.75 4.39 4.96 1t60S1 THR 9 HB 0.08 0.08 -0.28 -0.04 4.32 4.16 1t60S1 THR 9 HG23 -0.29 -0.01 -0.33 -0.04 1.22 0.55 1t60S1 ARG 10 H -0.18 0.54 0.30 -0.55 8.46 8.57 1t60S1 ARG 10 HA -0.28 0.18 0.87 -0.75 4.34 4.35 1t60S1 ARG 10 HB2 -0.13 0.02 -0.16 -0.04 1.90 1.59 1t60S1 ARG 10 HB3 -0.19 -0.07 -0.05 -0.04 1.80 1.44 1t60S1 ARG 10 HG2 -0.45 -0.02 -0.24 -0.04 1.67 0.92 1t60S1 ARG 10 HG3 -1.38 0.02 0.00 -0.04 1.67 0.28 1t60S1 ARG 10 HD2 -0.17 0.01 -0.08 -0.04 3.22 2.94 1t60S1 ARG 10 HD3 -0.19 -0.01 -0.13 -0.04 3.22 2.84 1t60S1 HIS 11 H -0.16 0.24 0.13 -0.55 8.41 8.08 1t60S1 HIS 11 HA -0.01 0.25 1.06 -0.75 4.63 5.18 1t60S1 HIS 11 HB2 0.01 -0.01 0.13 -0.04 3.26 3.35 1t60S1 HIS 11 HB3 0.05 -0.04 0.03 -0.04 3.20 3.20 1t60S1 HIS 11 HD2 0.12 0.04 -0.12 -0.04 6.97 6.96 1t60S1 HIS 11 HE1 0.12 0.21 -0.21 -0.04 7.75 7.82 1t60S1 SER 12 H 0.04 0.62 0.29 -0.55 8.46 8.85 1t60S1 SER 12 HA -0.05 0.08 0.48 -0.75 4.49 4.25 1t60S1 SER 12 HB2 -0.01 -0.05 -0.01 -0.04 3.95 3.83 1t60S1 SER 12 HB3 -0.01 -0.00 0.01 -0.04 3.93 3.89 1t60S1 GLN 13 H 0.09 0.10 -0.02 -0.55 8.47 8.10 1t60S1 GLN 13 HA 0.08 0.09 0.25 -0.75 4.36 4.03 1t60S1 GLN 13 HB2 0.03 0.21 -0.03 -0.04 2.15 2.32 1t60S1 GLN 13 HB3 0.04 0.03 0.25 -0.04 2.02 2.30 1t60S1 GLN 13 HG2 0.06 0.06 0.04 -0.04 2.40 2.52 1t60S1 GLN 13 HG3 0.07 -0.03 -0.25 -0.04 2.39 2.14 1t60S1 GLN 13 HE21 0.06 0.34 0.08 -0.04 6.97 7.41 1t60S1 GLN 13 HE22 0.02 0.04 0.05 -0.04 7.69 7.76 1t60S1 THR 14 H 0.04 0.07 -0.22 -0.55 8.28 7.62 1t60S1 THR 14 HA 0.01 0.16 0.61 -0.75 4.39 4.41 1t60S1 THR 14 HB -0.01 -0.12 0.14 -0.04 4.32 4.29 1t60S1 THR 14 HG23 -0.00 0.09 -0.19 -0.04 1.22 1.08 1t60S1 THR 15 H -0.02 0.13 0.10 -0.55 8.28 7.94 1t60S1 THR 15 HA 0.01 0.31 0.52 -0.75 4.39 4.47 1t60S1 THR 15 HB -0.02 -0.02 0.10 -0.04 4.32 4.33 1t60S1 THR 15 HG23 -0.05 0.04 -0.01 -0.04 1.22 1.16 1t60S1 ASP 16 H -0.02 -0.03 -0.41 -0.55 8.40 7.40 1t60S1 ASP 16 HA -0.04 0.13 0.73 -0.75 4.63 4.69 1t60S1 ASP 16 HB2 -0.02 -0.01 -0.04 -0.04 2.71 2.59 1t60S1 ASP 16 HB3 -0.03 0.09 -0.04 -0.04 2.70 2.68 1t60S1 ASP 17 H -0.09 0.07 0.11 -0.55 8.40 7.94 1t60S1 ASP 17 HA -0.02 0.07 0.35 -0.75 4.63 4.27 1t60S1 ASP 17 HB2 -0.21 -0.08 0.09 -0.04 2.71 2.47 1t60S1 ASP 17 HB3 -0.29 0.15 -0.06 -0.04 2.70 2.47 1t60S1 PRO 18 HA -0.02 0.09 0.48 -0.51 4.44 4.49 1t60S1 PRO 18 HB2 -0.10 0.09 -0.20 -0.04 2.28 2.03 1t60S1 PRO 18 HB3 -0.07 -0.01 -0.13 -0.04 2.02 1.77 1t60S1 PRO 18 HG2 -0.02 -0.01 -0.22 -0.04 2.03 1.74 1t60S1 PRO 18 HG3 -0.07 0.17 -0.11 -0.04 2.03 1.98 1t60S1 PRO 18 HD2 0.13 0.09 -0.09 -0.04 3.68 3.77 1t60S1 PRO 18 HD3 0.02 0.15 -0.11 -0.04 3.65 3.67 1t60S1 GLN 19 H -0.01 0.14 0.06 -0.55 8.47 8.12 1t60S1 GLN 19 HA 0.07 0.13 0.80 -0.75 4.36 4.61 1t60S1 GLN 19 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 1t60S1 GLN 19 HB3 0.03 0.11 -0.06 -0.04 2.02 2.06 1t60S1 GLN 19 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.30 1t60S1 GLN 19 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.32 1t60S1 GLN 19 HE21 -0.02 -0.01 -0.26 -0.04 6.97 6.64 1t60S1 GLN 19 HE22 -0.00 -0.01 -0.16 -0.04 7.69 7.47 1t60S1 CYS 20 H 0.03 0.05 0.03 -0.55 8.50 8.06 1t60S1 CYS 20 HA 0.04 0.10 0.32 -0.75 4.58 4.29 1t60S1 CYS 20 HB2 0.02 -0.07 -0.03 -0.04 2.97 2.85 1t60S1 CYS 20 HB3 0.04 0.13 -0.28 -0.04 2.97 2.81 1t60S1 PRO 21 HA 0.12 0.10 0.44 -0.51 4.44 4.58 1t60S1 PRO 21 HB2 0.15 0.00 -0.07 -0.04 2.28 2.32 1t60S1 PRO 21 HB3 0.22 0.16 0.16 -0.04 2.02 2.52 1t60S1 PRO 21 HG2 0.53 -0.02 -0.05 -0.04 2.03 2.44 1t60S1 PRO 21 HG3 0.41 0.09 0.01 -0.04 2.03 2.51 1t60S1 PRO 21 HD2 0.17 0.04 0.02 -0.04 3.68 3.87 1t60S1 PRO 21 HD3 0.16 0.11 0.12 -0.04 3.65 3.99 1t60S1 PRO 22 HA 0.04 0.01 0.49 -0.51 4.44 4.47 1t60S1 PRO 22 HB2 0.04 0.03 0.09 -0.04 2.28 2.40 1t60S1 PRO 22 HB3 0.03 -0.02 0.11 -0.04 2.02 2.09 1t60S1 PRO 22 HG2 0.05 0.01 0.10 -0.04 2.03 2.14 1t60S1 PRO 22 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 1t60S1 PRO 22 HD2 0.08 0.15 0.24 -0.04 3.68 4.11 1t60S1 PRO 22 HD3 0.08 0.14 0.23 -0.04 3.65 4.05 1t60S1 GLY 23 H 0.03 0.13 0.19 -0.55 8.43 8.23 1t60S1 GLY 23 HA2 0.01 -0.06 0.34 -0.51 4.01 3.80 1t60S1 GLY 23 HA3 0.02 0.17 0.76 -0.51 4.01 4.44 1t60S1 THR 24 H 0.04 0.40 -0.03 -0.55 8.28 8.14 1t60S1 THR 24 HA 0.04 0.28 0.99 -0.75 4.39 4.95 1t60S1 THR 24 HB 0.05 0.02 -0.23 -0.04 4.32 4.12 1t60S1 THR 24 HG23 0.05 -0.00 -0.38 -0.04 1.22 0.85 1t60S1 LYS 25 H 0.02 0.55 0.29 -0.55 8.42 8.73 1t60S1 LYS 25 HA 0.02 0.16 1.00 -0.75 4.32 4.74 1t60S1 LYS 25 HB2 0.02 0.02 0.07 -0.04 1.87 1.93 1t60S1 LYS 25 HB3 0.02 0.01 -0.09 -0.04 1.79 1.69 1t60S1 LYS 25 HG2 0.03 0.06 0.03 -0.04 1.46 1.54 1t60S1 LYS 25 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 1t60S1 LYS 25 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 1t60S1 LYS 25 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 1t60S1 LYS 25 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1t60S1 LYS 25 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1t60S1 ILE 26 H 0.00 0.11 0.15 -0.55 8.25 7.96 1t60S1 ILE 26 HA -0.09 0.11 0.48 -0.75 4.18 3.92 1t60S1 ILE 26 HB -0.02 -0.02 0.10 -0.04 1.89 1.90 1t60S1 ILE 26 HG12 -0.03 -0.00 -0.10 -0.04 1.49 1.31 1t60S1 ILE 26 HG13 -0.11 0.02 -0.32 -0.04 1.21 0.76 1t60S1 ILE 26 HG23 0.03 0.00 -0.00 -0.04 0.93 0.92 1t60S1 ILE 26 HD13 -0.54 0.05 -0.05 -0.04 0.88 0.29 1t60S1 LEU 27 H -0.16 0.42 0.44 -0.55 8.37 8.52 1t60S1 LEU 27 HA 0.02 0.15 0.93 -0.75 4.35 4.69 1t60S1 LEU 27 HB2 -0.14 0.06 0.16 -0.04 1.64 1.68 1t60S1 LEU 27 HB3 0.10 -0.05 0.03 -0.04 1.64 1.67 1t60S1 LEU 27 HG -0.03 0.02 -0.12 -0.04 1.64 1.47 1t60S1 LEU 27 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.77 1t60S1 LEU 27 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 1t60S1 TYR 28 H -0.30 0.24 0.37 -0.55 8.29 8.06 1t60S1 TYR 28 HA -0.01 0.05 0.44 -0.75 4.56 4.29 1t60S1 TYR 28 HB2 0.03 0.02 0.19 -0.04 3.06 3.26 1t60S1 TYR 28 HB3 0.01 0.19 -0.08 -0.04 2.98 3.05 1t60S1 TYR 28 HD2 0.02 0.16 -0.35 -0.04 7.15 6.94 1t60S1 TYR 28 HE2 0.04 0.05 -0.20 -0.04 6.85 6.70 1t60S1 HIS 29 H 0.29 0.15 0.22 -0.55 8.41 8.52 1t60S1 HIS 29 HA -0.02 0.26 1.10 -0.75 4.63 5.22 1t60S1 HIS 29 HB2 0.01 -0.07 0.12 -0.04 3.26 3.29 1t60S1 HIS 29 HB3 -0.04 0.07 0.21 -0.04 3.20 3.40 1t60S1 HIS 29 HD2 0.02 -0.05 -0.03 -0.04 6.97 6.87 1t60S1 HIS 29 HE1 -0.03 0.21 -0.03 -0.04 7.75 7.86 1t60S1 GLY 30 H 0.08 0.46 0.28 -0.55 8.43 8.71 1t60S1 GLY 30 HA2 0.01 0.13 0.43 -0.51 4.01 4.07 1t60S1 GLY 30 HA3 0.23 0.04 -0.03 -0.51 4.01 3.74 1t60S1 TYR 31 H 0.41 0.78 0.18 -0.55 8.29 9.11 1t60S1 TYR 31 HA 0.24 0.27 0.94 -0.75 4.56 5.25 1t60S1 TYR 31 HB2 0.46 -0.04 -0.08 -0.04 3.06 3.36 1t60S1 TYR 31 HB3 0.28 0.03 -0.08 -0.04 2.98 3.16 1t60S1 TYR 31 HD2 0.07 0.12 -0.25 -0.04 7.15 7.05 1t60S1 TYR 31 HE2 -0.01 0.06 -0.03 -0.04 6.85 6.83 1t60S1 SER 32 H 0.47 0.63 0.08 -0.55 8.46 9.10 1t60S1 SER 32 HA 0.44 0.32 0.58 -0.75 4.49 5.07 1t60S1 SER 32 HB2 0.33 0.00 0.19 -0.04 3.95 4.44 1t60S1 SER 32 HB3 0.13 -0.01 0.01 -0.04 3.93 4.01 1t60S1 LEU 33 H 0.22 0.59 0.27 -0.55 8.37 8.90 1t60S1 LEU 33 HA -0.61 0.07 0.76 -0.75 4.35 3.82 1t60S1 LEU 33 HB2 -0.52 -0.04 -0.01 -0.04 1.64 1.03 1t60S1 LEU 33 HB3 -0.09 0.05 0.07 -0.04 1.64 1.63 1t60S1 LEU 33 HG -0.30 -0.04 -0.42 -0.04 1.64 0.84 1t60S1 LEU 33 HD13 -1.13 0.03 -0.02 -0.04 0.93 -0.23 1t60S1 LEU 33 HD23 -0.15 0.02 -0.11 -0.04 0.89 0.60 1t60S1 LEU 34 H -0.24 0.57 0.42 -0.55 8.37 8.58 1t60S1 LEU 34 HA -0.05 0.16 0.66 -0.75 4.35 4.36 1t60S1 LEU 34 HB2 -0.03 -0.01 -0.14 -0.04 1.64 1.41 1t60S1 LEU 34 HB3 -0.06 -0.03 -0.11 -0.04 1.64 1.40 1t60S1 LEU 34 HG -0.27 -0.07 -0.30 -0.04 1.64 0.96 1t60S1 LEU 34 HD13 -0.07 0.02 -0.11 -0.04 0.93 0.73 1t60S1 LEU 34 HD23 -0.97 -0.00 -0.23 -0.04 0.89 -0.36 1t60S1 TYR 35 H -0.15 0.40 0.28 -0.55 8.29 8.26 1t60S1 TYR 35 HA -0.18 0.13 0.38 -0.75 4.56 4.14 1t60S1 TYR 35 HB2 -0.14 0.05 -0.27 -0.04 3.06 2.66 1t60S1 TYR 35 HB3 -0.12 0.09 -0.15 -0.04 2.98 2.76 1t60S1 TYR 35 HD2 -0.26 0.03 -0.31 -0.04 7.15 6.57 1t60S1 TYR 35 HE2 -0.70 0.01 -0.30 -0.04 6.85 5.82 1t60S1 VAL 36 H 0.07 0.60 0.29 -0.55 8.24 8.65 1t60S1 VAL 36 HA 0.01 0.13 0.92 -0.75 4.13 4.43 1t60S1 VAL 36 HB -0.18 0.02 0.12 -0.04 2.12 2.05 1t60S1 VAL 36 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1t60S1 VAL 36 HG23 -0.19 0.03 -0.05 -0.04 0.95 0.70 1t60S1 GLN 37 H 0.23 0.68 0.19 -0.55 8.47 9.01 1t60S1 GLN 37 HA 0.09 0.40 0.77 -0.75 4.36 4.87 1t60S1 GLN 37 HB2 0.15 0.02 -0.36 -0.04 2.15 1.92 1t60S1 GLN 37 HB3 0.26 -0.13 0.07 -0.04 2.02 2.17 1t60S1 GLN 37 HG2 0.10 -0.17 -0.33 -0.04 2.40 1.96 1t60S1 GLN 37 HG3 0.06 0.07 -0.65 -0.04 2.39 1.83 1t60S1 GLN 37 HE21 -0.14 0.15 -0.16 -0.04 6.97 6.78 1t60S1 GLN 37 HE22 -0.04 0.09 -0.22 -0.04 7.69 7.48 1t60S1 GLY 38 H 0.02 0.70 0.19 -0.55 8.43 8.78 1t60S1 GLY 38 HA2 0.25 0.04 0.95 -0.51 4.01 4.73 1t60S1 GLY 38 HA3 0.05 0.09 0.28 -0.51 4.01 3.92 1t60S1 ASN 39 H 0.06 0.11 0.10 -0.55 8.53 8.26 1t60S1 ASN 39 HA -0.04 0.02 0.30 -0.75 4.76 4.29 1t60S1 ASN 39 HB2 -0.18 -0.05 -0.06 -0.04 2.88 2.55 1t60S1 ASN 39 HB3 -0.07 0.20 0.08 -0.04 2.79 2.96 1t60S1 ASN 39 HD21 -0.07 0.00 0.04 -0.04 7.03 6.96 1t60S1 ASN 39 HD22 -0.08 0.02 0.04 -0.04 7.74 7.68 1t60S1 GLU 40 H 0.10 0.02 -0.38 -0.55 8.60 7.79 1t60S1 GLU 40 HA 0.08 -0.01 0.13 -0.75 4.29 3.74 1t60S1 GLU 40 HB2 0.01 0.29 0.04 -0.04 2.09 2.39 1t60S1 GLU 40 HB3 0.02 0.00 0.13 -0.04 1.99 2.10 1t60S1 GLU 40 HG2 0.08 -0.08 -0.16 -0.04 2.34 2.14 1t60S1 GLU 40 HG3 0.02 0.02 -0.28 -0.04 2.34 2.06 1t60S1 ARG 41 H 0.02 0.42 -0.59 -0.55 8.46 7.76 1t60S1 ARG 41 HA -0.01 0.13 0.85 -0.75 4.34 4.57 1t60S1 ARG 41 HB2 -0.02 0.03 -0.00 -0.04 1.90 1.87 1t60S1 ARG 41 HB3 -0.02 0.08 0.13 -0.04 1.80 1.94 1t60S1 ARG 41 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.52 1t60S1 ARG 41 HG3 -0.02 0.11 -0.22 -0.04 1.67 1.50 1t60S1 ARG 41 HD2 -0.03 0.01 0.08 -0.04 3.22 3.24 1t60S1 ARG 41 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.13 1t60S1 ALA 42 H -0.01 0.16 0.18 -0.55 8.40 8.19 1t60S1 ALA 42 HA 0.12 0.28 0.94 -0.75 4.34 4.92 1t60S1 ALA 42 HB3 0.03 -0.01 0.02 -0.04 1.41 1.42 1t60S1 HIS 43 H 0.15 0.55 0.26 -0.55 8.41 8.83 1t60S1 HIS 43 HA -0.06 0.10 0.75 -0.75 4.63 4.67 1t60S1 HIS 43 HB2 -0.06 0.05 -0.12 -0.04 3.26 3.09 1t60S1 HIS 43 HB3 -0.08 -0.06 0.07 -0.04 3.20 3.09 1t60S1 HIS 43 HD2 -0.08 -0.06 -0.10 -0.04 6.97 6.70 1t60S1 HIS 43 HE1 -0.04 -0.05 0.03 -0.04 7.75 7.65 1t60S1 GLY 44 H -0.26 0.12 0.12 -0.55 8.43 7.87 1t60S1 GLY 44 HA2 -0.09 0.13 0.92 -0.51 4.01 4.46 1t60S1 GLY 44 HA3 -0.17 0.01 0.32 -0.51 4.01 3.66 1t60S1 GLN 45 H -0.09 0.71 0.16 -0.55 8.47 8.70 1t60S1 GLN 45 HA -0.11 0.05 0.76 -0.75 4.36 4.31 1t60S1 GLN 45 HB2 -0.04 0.18 -0.12 -0.04 2.15 2.13 1t60S1 GLN 45 HB3 -0.00 -0.12 -0.42 -0.04 2.02 1.44 1t60S1 GLN 45 HG2 -0.14 -0.08 -0.44 -0.04 2.40 1.70 1t60S1 GLN 45 HG3 -0.04 0.17 -0.22 -0.04 2.39 2.26 1t60S1 GLN 45 HE21 0.11 -0.06 -0.07 -0.04 6.97 6.91 1t60S1 GLN 45 HE22 -0.10 -0.01 -0.22 -0.04 7.69 7.31 1t60S1 ASP 46 H -0.03 0.11 0.06 -0.55 8.40 7.99 1t60S1 ASP 46 HA -0.01 0.11 0.41 -0.75 4.63 4.39 1t60S1 ASP 46 HB2 -0.01 0.09 0.18 -0.04 2.71 2.93 1t60S1 ASP 46 HB3 0.03 -0.04 0.17 -0.04 2.70 2.83 1t60S1 LEU 47 H 0.06 0.17 0.20 -0.55 8.37 8.25 1t60S1 LEU 47 HA 0.19 0.19 0.34 -0.75 4.35 4.33 1t60S1 LEU 47 HB2 0.16 -0.02 0.12 -0.04 1.64 1.86 1t60S1 LEU 47 HB3 0.14 0.04 0.07 -0.04 1.64 1.84 1t60S1 LEU 47 HG 0.05 -0.03 0.07 -0.04 1.64 1.70 1t60S1 LEU 47 HD13 0.18 0.03 -0.03 -0.04 0.93 1.07 1t60S1 LEU 47 HD23 -0.23 0.01 -0.04 -0.04 0.89 0.60 1t60S1 GLY 48 H 0.14 -0.07 -0.46 -0.55 8.43 7.48 1t60S1 GLY 48 HA2 0.24 0.32 0.65 -0.51 4.01 4.71 1t60S1 GLY 48 HA3 0.15 -0.19 0.31 -0.51 4.01 3.77 1t60S1 THR 49 H 0.12 0.51 -0.15 -0.55 8.28 8.21 1t60S1 THR 49 HA 0.08 0.22 0.76 -0.75 4.39 4.70 1t60S1 THR 49 HB 0.06 -0.05 0.11 -0.04 4.32 4.41 1t60S1 THR 49 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.22 1t60S1 ALA 50 H 0.07 0.18 0.08 -0.55 8.40 8.18 1t60S1 ALA 50 HA 0.05 0.14 0.30 -0.75 4.34 4.07 1t60S1 ALA 50 HB3 0.10 0.03 0.03 -0.04 1.41 1.52 1t60S1 GLY 51 H 0.08 0.01 -0.39 -0.55 8.43 7.58 1t60S1 GLY 51 HA2 0.10 0.10 0.32 -0.51 4.01 4.02 1t60S1 GLY 51 HA3 0.07 -0.01 0.19 -0.51 4.01 3.75 1t60S1 SER 52 H 0.12 0.39 -0.57 -0.55 8.46 7.86 1t60S1 SER 52 HA 0.07 0.17 0.56 -0.75 4.49 4.54 1t60S1 SER 52 HB2 0.15 0.05 0.08 -0.04 3.95 4.19 1t60S1 SER 52 HB3 0.11 0.01 -0.34 -0.04 3.93 3.68 1t60S1 CYS 53 H 0.18 0.46 -0.68 -0.55 8.50 7.92 1t60S1 CYS 53 HA 0.29 0.29 0.80 -0.75 4.58 5.20 1t60S1 CYS 53 HB2 0.06 -0.01 -0.34 -0.04 2.97 2.64 1t60S1 CYS 53 HB3 0.14 0.02 -0.01 -0.04 2.97 3.08 1t60S1 LEU 54 H 0.39 0.49 0.08 -0.55 8.37 8.78 1t60S1 LEU 54 HA 0.23 0.12 0.74 -0.75 4.35 4.68 1t60S1 LEU 54 HB2 0.56 0.01 0.03 -0.04 1.64 2.20 1t60S1 LEU 54 HB3 0.32 0.00 -0.00 -0.04 1.64 1.92 1t60S1 LEU 54 HG 0.16 0.04 -0.12 -0.04 1.64 1.69 1t60S1 LEU 54 HD13 0.21 -0.00 -0.03 -0.04 0.93 1.06 1t60S1 LEU 54 HD23 0.13 0.01 -0.05 -0.04 0.89 0.94 1t60S1 ARG 55 H 0.10 0.15 0.16 -0.55 8.46 8.32 1t60S1 ARG 55 HA 0.17 0.20 0.49 -0.75 4.34 4.44 1t60S1 ARG 55 HB2 0.03 -0.06 0.11 -0.04 1.90 1.94 1t60S1 ARG 55 HB3 0.03 0.00 0.08 -0.04 1.80 1.87 1t60S1 ARG 55 HG2 -0.28 0.08 0.06 -0.04 1.67 1.49 1t60S1 ARG 55 HG3 -0.30 0.01 0.09 -0.04 1.67 1.43 1t60S1 ARG 55 HD2 -0.11 -0.03 0.04 -0.04 3.22 3.08 1t60S1 ARG 55 HD3 -0.15 -0.01 0.03 -0.04 3.22 3.06 1t60S1 LYS 56 H 0.21 0.09 -0.14 -0.55 8.42 8.03 1t60S1 LYS 56 HA 0.30 0.19 0.96 -0.75 4.32 5.02 1t60S1 LYS 56 HB2 0.11 -0.03 0.00 -0.04 1.87 1.91 1t60S1 LYS 56 HB3 0.09 0.07 -0.02 -0.04 1.79 1.90 1t60S1 LYS 56 HG2 0.11 0.10 -0.18 -0.04 1.46 1.46 1t60S1 LYS 56 HG3 0.09 -0.09 -0.19 -0.04 1.46 1.22 1t60S1 LYS 56 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 1t60S1 LYS 56 HD3 0.05 0.02 -0.04 -0.04 1.68 1.67 1t60S1 LYS 56 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 1t60S1 LYS 56 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 1t60S1 PHE 57 H 0.00 0.14 0.08 -0.55 8.34 8.00 1t60S1 PHE 57 HA -0.20 0.18 0.67 -0.75 4.62 4.52 1t60S1 PHE 57 HB2 -1.35 0.06 -0.07 -0.04 3.15 1.75 1t60S1 PHE 57 HB3 -1.06 -0.01 0.00 -0.04 3.06 1.95 1t60S1 PHE 57 HD2 -1.46 0.01 -0.32 -0.04 7.28 5.47 1t60S1 PHE 57 HE2 -1.16 -0.01 -0.23 -0.04 7.38 5.93 1t60S1 PHE 57 HZ -0.44 -0.00 -0.27 -0.04 7.32 6.57 1t60S1 SER 58 H -1.59 0.35 0.03 -0.55 8.46 6.70 1t60S1 SER 58 HA -0.40 0.05 0.31 -0.75 4.49 3.69 1t60S1 SER 58 HB2 -0.08 0.21 -0.17 -0.04 3.95 3.87 1t60S1 SER 58 HB3 -0.06 -0.00 -0.40 -0.04 3.93 3.42 1t60S1 THR 59 H -0.24 0.18 0.03 -0.55 8.28 7.70 1t60S1 THR 59 HA -0.18 0.10 0.35 -0.75 4.39 3.91 1t60S1 THR 59 HB -0.08 0.08 0.04 -0.04 4.32 4.33 1t60S1 THR 59 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 1t60S1 MET 60 H -0.13 0.03 -0.49 -0.55 8.47 7.34 1t60S1 MET 60 HA -0.26 0.19 0.61 -0.75 4.52 4.30 1t60S1 MET 60 HB2 -0.31 -0.01 -0.12 -0.04 2.15 1.67 1t60S1 MET 60 HB3 -0.31 0.02 0.14 -0.04 2.03 1.84 1t60S1 MET 60 HG2 -0.62 -0.18 0.13 -0.04 2.63 1.91 1t60S1 MET 60 HG3 -0.43 0.14 0.07 -0.04 2.56 2.30 1t60S1 MET 60 HE3 -0.27 0.01 -0.16 -0.04 2.10 1.65 1t60S1 PRO 61 HA 0.12 0.13 0.48 -0.51 4.44 4.66 1t60S1 PRO 61 HB2 0.22 0.03 0.06 -0.04 2.28 2.54 1t60S1 PRO 61 HB3 0.25 0.04 -0.02 -0.04 2.02 2.25 1t60S1 PRO 61 HG2 0.40 -0.00 -0.13 -0.04 2.03 2.25 1t60S1 PRO 61 HG3 0.20 0.06 -0.06 -0.04 2.03 2.20 1t60S1 PRO 61 HD2 0.04 0.09 -0.09 -0.04 3.68 3.69 1t60S1 PRO 61 HD3 0.15 0.37 -0.38 -0.04 3.65 3.74 1t60S1 PHE 62 H -0.32 0.11 -0.41 -0.55 8.34 7.17 1t60S1 PHE 62 HA 0.11 0.20 0.68 -0.75 4.62 4.86 1t60S1 PHE 62 HB2 0.10 0.03 0.10 -0.04 3.15 3.33 1t60S1 PHE 62 HB3 0.08 0.09 -0.16 -0.04 3.06 3.03 1t60S1 PHE 62 HD2 0.10 0.04 -0.27 -0.04 7.28 7.11 1t60S1 PHE 62 HE2 0.08 0.02 -0.04 -0.04 7.38 7.40 1t60S1 PHE 62 HZ 0.09 0.10 -0.03 -0.04 7.32 7.44 1t60S1 LEU 63 H 0.32 0.30 0.19 -0.55 8.37 8.64 1t60S1 LEU 63 HA 0.16 0.07 0.78 -0.75 4.35 4.60 1t60S1 LEU 63 HB2 0.07 0.07 -0.07 -0.04 1.64 1.66 1t60S1 LEU 63 HB3 0.27 0.02 -0.16 -0.04 1.64 1.74 1t60S1 LEU 63 HG 0.11 -0.04 -0.06 -0.04 1.64 1.61 1t60S1 LEU 63 HD13 0.06 -0.00 -0.43 -0.04 0.93 0.51 1t60S1 LEU 63 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 1t60S1 PHE 64 H -0.22 0.54 0.33 -0.55 8.34 8.44 1t60S1 PHE 64 HA 0.10 0.23 0.98 -0.75 4.62 5.18 1t60S1 PHE 64 HB2 0.07 0.07 0.12 -0.04 3.15 3.37 1t60S1 PHE 64 HB3 0.15 -0.01 -0.07 -0.04 3.06 3.09 1t60S1 PHE 64 HD2 0.09 0.02 -0.21 -0.04 7.28 7.13 1t60S1 PHE 64 HE2 0.03 -0.05 -0.11 -0.04 7.38 7.21 1t60S1 PHE 64 HZ 0.02 0.07 -0.09 -0.04 7.32 7.27 1t60S1 CYS 65 H 0.23 0.25 0.22 -0.55 8.50 8.66 1t60S1 CYS 65 HA 0.11 0.26 1.07 -0.75 4.58 5.26 1t60S1 CYS 65 HB2 0.08 0.00 -0.03 -0.04 2.97 2.98 1t60S1 CYS 65 HB3 0.06 0.03 -0.01 -0.04 2.97 3.01 1t60S1 ASN 66 H 0.09 0.38 0.28 -0.55 8.53 8.72 1t60S1 ASN 66 HA 0.08 0.24 0.91 -0.75 4.76 5.23 1t60S1 ASN 66 HB2 0.14 0.09 -0.10 -0.04 2.88 2.97 1t60S1 ASN 66 HB3 0.08 -0.03 0.08 -0.04 2.79 2.88 1t60S1 ASN 66 HD21 0.03 0.05 0.08 -0.04 7.03 7.14 1t60S1 ASN 66 HD22 0.04 0.12 0.12 -0.04 7.74 7.98 1t60S1 ILE 67 H 0.03 0.22 0.17 -0.55 8.25 8.13 1t60S1 ILE 67 HA 0.02 0.13 0.40 -0.75 4.18 3.97 1t60S1 ILE 67 HB 0.01 0.06 0.12 -0.04 1.89 2.04 1t60S1 ILE 67 HG12 0.02 -0.07 0.12 -0.04 1.49 1.52 1t60S1 ILE 67 HG13 0.02 0.04 -0.18 -0.04 1.21 1.04 1t60S1 ILE 67 HG23 0.01 0.01 0.08 -0.04 0.93 0.99 1t60S1 ILE 67 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 1t60S1 ASN 68 H 0.04 -0.01 -0.52 -0.55 8.53 7.49 1t60S1 ASN 68 HA 0.02 0.16 0.53 -0.75 4.76 4.72 1t60S1 ASN 68 HB2 0.02 0.06 0.10 -0.04 2.88 3.02 1t60S1 ASN 68 HB3 0.03 -0.02 0.03 -0.04 2.79 2.79 1t60S1 ASN 68 HD21 0.04 0.01 -0.07 -0.04 7.03 6.97 1t60S1 ASN 68 HD22 0.03 0.04 -0.04 -0.04 7.74 7.73 1t60S1 ASN 69 H 0.03 0.33 -0.46 -0.55 8.53 7.88 1t60S1 ASN 69 HA 0.02 0.04 0.27 -0.75 4.76 4.34 1t60S1 ASN 69 HB2 0.01 0.20 -0.09 -0.04 2.88 2.96 1t60S1 ASN 69 HB3 0.01 -0.04 0.21 -0.04 2.79 2.93 1t60S1 ASN 69 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1t60S1 ASN 69 HD22 0.01 0.02 -0.17 -0.04 7.74 7.56 1t60S1 VAL 70 H 0.03 0.05 -0.10 -0.55 8.24 7.66 1t60S1 VAL 70 HA 0.01 0.22 0.87 -0.75 4.13 4.46 1t60S1 VAL 70 HB 0.03 -0.13 -0.02 -0.04 2.12 1.96 1t60S1 VAL 70 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 1t60S1 VAL 70 HG23 0.01 0.07 -0.19 -0.04 0.95 0.79 1t60S1 CYS 71 H -0.02 0.25 0.16 -0.55 8.50 8.34 1t60S1 CYS 71 HA -0.04 0.23 1.20 -0.75 4.58 5.21 1t60S1 CYS 71 HB2 -0.03 -0.01 0.02 -0.04 2.97 2.91 1t60S1 CYS 71 HB3 -0.04 0.04 -0.08 -0.04 2.97 2.86 1t60S1 ASN 72 H -0.45 0.71 0.34 -0.55 8.53 8.58 1t60S1 ASN 72 HA -0.18 0.19 0.97 -0.75 4.76 4.99 1t60S1 ASN 72 HB2 -1.15 -0.02 0.06 -0.04 2.88 1.73 1t60S1 ASN 72 HB3 -0.51 -0.08 -0.09 -0.04 2.79 2.08 1t60S1 ASN 72 HD21 -0.00 0.02 -0.16 -0.04 7.03 6.85 1t60S1 ASN 72 HD22 -0.06 -0.04 -0.24 -0.04 7.74 7.36 1t60S1 PHE 73 H -0.02 0.30 0.13 -0.55 8.34 8.20 1t60S1 PHE 73 HA -0.18 0.11 1.00 -0.75 4.62 4.79 1t60S1 PHE 73 HB2 -0.10 0.00 -0.05 -0.04 3.15 2.96 1t60S1 PHE 73 HB3 -0.10 0.02 0.09 -0.04 3.06 3.04 1t60S1 PHE 73 HD2 -0.09 0.01 -0.07 -0.04 7.28 7.08 1t60S1 PHE 73 HE2 -0.10 0.11 -0.04 -0.04 7.38 7.32 1t60S1 PHE 73 HZ -0.09 0.00 0.00 -0.04 7.32 7.20 1t60S1 ALA 74 H -0.59 0.22 0.17 -0.55 8.40 7.65 1t60S1 ALA 74 HA -0.44 -0.07 0.33 -0.75 4.34 3.41 1t60S1 ALA 74 HB3 -0.77 0.10 0.09 -0.04 1.41 0.79 1t60S1 SER 75 H -0.19 -0.01 -0.54 -0.55 8.46 7.18 1t60S1 SER 75 HA -0.09 0.33 0.98 -0.75 4.49 4.95 1t60S1 SER 75 HB2 -0.14 -0.13 -0.06 -0.04 3.95 3.58 1t60S1 SER 75 HB3 -0.05 0.02 0.15 -0.04 3.93 4.01 1t60S1 ARG 76 H -0.03 0.06 -0.34 -0.55 8.46 7.60 1t60S1 ARG 76 HA 0.04 0.21 0.47 -0.75 4.34 4.31 1t60S1 ARG 76 HB2 0.31 0.10 -0.19 -0.04 1.90 2.08 1t60S1 ARG 76 HB3 0.18 -0.20 0.12 -0.04 1.80 1.86 1t60S1 ARG 76 HG2 0.04 -0.05 0.06 -0.04 1.67 1.68 1t60S1 ARG 76 HG3 0.07 0.11 0.08 -0.04 1.67 1.89 1t60S1 ARG 76 HD2 0.10 0.04 -0.01 -0.04 3.22 3.32 1t60S1 ARG 76 HD3 -0.04 -0.09 0.01 -0.04 3.22 3.06 1t60S1 ASN 77 H 0.05 0.10 0.05 -0.55 8.53 8.18 1t60S1 ASN 77 HA -0.10 0.19 0.79 -0.75 4.76 4.88 1t60S1 ASN 77 HB2 -0.01 -0.04 -0.07 -0.04 2.88 2.72 1t60S1 ASN 77 HB3 -0.03 0.00 0.22 -0.04 2.79 2.94 1t60S1 ASN 77 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.93 1t60S1 ASN 77 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 1t60S1 ASP 78 H -0.03 0.03 0.06 -0.55 8.40 7.91 1t60S1 ASP 78 HA 0.20 0.21 0.94 -0.75 4.63 5.23 1t60S1 ASP 78 HB2 0.07 -0.07 0.14 -0.04 2.71 2.80 1t60S1 ASP 78 HB3 0.44 0.29 0.29 -0.04 2.70 3.68 1t60S1 TYR 79 H 0.48 0.57 0.42 -0.55 8.29 9.21 1t60S1 TYR 79 HA -0.05 0.28 1.25 -0.75 4.56 5.29 1t60S1 TYR 79 HB2 0.05 -0.11 -0.04 -0.04 3.06 2.92 1t60S1 TYR 79 HB3 -0.43 0.12 0.14 -0.04 2.98 2.78 1t60S1 TYR 79 HD2 -0.01 -0.01 -0.02 -0.04 7.15 7.07 1t60S1 TYR 79 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.80 1t60S1 SER 80 H -0.15 0.69 0.42 -0.55 8.46 8.87 1t60S1 SER 80 HA -0.01 0.07 0.86 -0.75 4.49 4.67 1t60S1 SER 80 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 1t60S1 SER 80 HB3 0.15 -0.01 -0.13 -0.04 3.93 3.89 1t60S1 TYR 81 H -0.29 0.72 0.41 -0.55 8.29 8.58 1t60S1 TYR 81 HA 0.05 0.29 1.12 -0.75 4.56 5.26 1t60S1 TYR 81 HB2 -0.75 -0.09 0.09 -0.04 3.06 2.27 1t60S1 TYR 81 HB3 -0.16 0.05 -0.07 -0.04 2.98 2.76 1t60S1 TYR 81 HD2 -0.33 0.07 -0.34 -0.04 7.15 6.52 1t60S1 TYR 81 HE2 -0.10 -0.04 -0.19 -0.04 6.85 6.48 1t60S1 TRP 82 H 0.44 0.54 0.32 -0.55 7.97 8.72 1t60S1 TRP 82 HA 0.15 0.08 1.21 -0.75 4.62 5.30 1t60S1 TRP 82 HB2 0.18 -0.04 -0.01 -0.04 3.23 3.32 1t60S1 TRP 82 HB3 0.22 0.19 0.08 -0.04 3.23 3.68 1t60S1 TRP 82 HD1 0.08 0.04 -0.27 -0.04 7.22 7.02 1t60S1 TRP 82 HE1 -0.17 0.04 -0.18 -0.04 10.20 9.85 1t60S1 TRP 82 HE3 0.31 0.11 -0.62 -0.04 7.59 7.36 1t60S1 TRP 82 HZ2 -0.31 0.16 -0.01 -0.04 7.44 7.24 1t60S1 TRP 82 HZ3 0.31 0.05 -0.27 -0.04 7.13 7.19 1t60S1 TRP 82 HH2 0.03 0.09 -0.02 -0.04 7.19 7.24 1t60S1 LEU 83 H 0.27 0.46 0.26 -0.55 8.37 8.81 1t60S1 LEU 83 HA 0.21 0.15 0.68 -0.75 4.35 4.63 1t60S1 LEU 83 HB2 0.14 -0.07 0.17 -0.04 1.64 1.84 1t60S1 LEU 83 HB3 0.10 0.09 0.10 -0.04 1.64 1.89 1t60S1 LEU 83 HG -0.06 -0.04 -0.05 -0.04 1.64 1.45 1t60S1 LEU 83 HD13 -0.22 -0.01 -0.01 -0.04 0.93 0.65 1t60S1 LEU 83 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1t60S1 SER 84 H 0.18 0.56 0.25 -0.55 8.46 8.91 1t60S1 SER 84 HA 0.18 0.24 1.09 -0.75 4.49 5.24 1t60S1 SER 84 HB2 0.28 0.03 0.13 -0.04 3.95 4.34 1t60S1 SER 84 HB3 0.16 -0.13 -0.10 -0.04 3.93 3.82 1t60S1 THR 85 H 0.15 0.28 0.10 -0.55 8.28 8.26 1t60S1 THR 85 HA 0.05 0.47 0.66 -0.75 4.39 4.81 1t60S1 THR 85 HB -0.02 -0.06 0.12 -0.04 4.32 4.33 1t60S1 THR 85 HG23 0.03 -0.01 -0.72 -0.04 1.22 0.47 1t60S1 PRO 86 HA -0.00 0.11 0.45 -0.51 4.44 4.48 1t60S1 PRO 86 HB2 -0.03 -0.03 0.00 -0.04 2.28 2.18 1t60S1 PRO 86 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 1t60S1 PRO 86 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 1t60S1 PRO 86 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 1t60S1 PRO 86 HD2 -0.02 -0.02 0.24 -0.04 3.68 3.84 1t60S1 PRO 86 HD3 0.01 0.53 0.37 -0.04 3.65 4.53 1t60S1 GLU 87 H -0.09 0.03 -0.43 -0.55 8.60 7.56 1t60S1 GLU 87 HA -0.17 -0.02 0.31 -0.75 4.29 3.66 1t60S1 GLU 87 HB2 -0.39 0.10 -0.00 -0.04 2.09 1.75 1t60S1 GLU 87 HB3 -0.59 -0.03 -0.09 -0.04 1.99 1.23 1t60S1 GLU 87 HG2 -1.56 -0.08 -0.24 -0.04 2.34 0.42 1t60S1 GLU 87 HG3 -0.92 0.17 -0.26 -0.04 2.34 1.30 1t60S1 PRO 88 HA 0.00 0.07 0.59 -0.51 4.44 4.59 1t60S1 PRO 88 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 1t60S1 PRO 88 HB3 -0.02 0.01 0.13 -0.04 2.02 2.09 1t60S1 PRO 88 HG2 -0.01 -0.01 0.03 -0.04 2.03 1.99 1t60S1 PRO 88 HG3 -0.03 -0.02 0.06 -0.04 2.03 2.00 1t60S1 PRO 88 HD2 -0.10 -0.00 0.19 -0.04 3.68 3.72 1t60S1 PRO 88 HD3 -0.06 0.17 0.15 -0.04 3.65 3.87 1t60S1 MET 89 H 0.02 0.05 0.15 -0.55 8.47 8.14 1t60S1 MET 89 HA 0.26 0.10 0.43 -0.75 4.52 4.56 1t60S1 MET 89 HB2 -0.05 -0.03 0.15 -0.04 2.15 2.19 1t60S1 MET 89 HB3 0.01 0.03 -0.01 -0.04 2.03 2.02 1t60S1 MET 89 HG2 0.04 0.04 0.07 -0.04 2.63 2.74 1t60S1 MET 89 HG3 0.20 -0.04 0.07 -0.04 2.56 2.75 1t60S1 MET 89 HE3 -0.05 0.02 0.04 -0.04 2.10 2.06 1t60S1 PRO 90 HA 0.07 0.07 0.44 -0.51 4.44 4.51 1t60S1 PRO 90 HB2 0.02 -0.18 0.06 -0.04 2.28 2.14 1t60S1 PRO 90 HB3 0.04 0.00 0.12 -0.04 2.02 2.15 1t60S1 PRO 90 HG2 -0.01 0.15 0.06 -0.04 2.03 2.19 1t60S1 PRO 90 HG3 0.15 0.09 0.08 -0.04 2.03 2.31 1t60S1 PRO 90 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 1t60S1 PRO 90 HD3 0.16 0.21 0.21 -0.04 3.65 4.19 1t60S1 MET 91 H 0.02 0.14 0.18 -0.55 8.47 8.27 1t60S1 MET 91 HA 0.01 0.14 0.37 -0.75 4.52 4.28 1t60S1 MET 91 HB2 0.01 0.02 0.17 -0.04 2.15 2.31 1t60S1 MET 91 HB3 0.01 -0.04 0.09 -0.04 2.03 2.04 1t60S1 MET 91 HG2 0.00 0.03 0.08 -0.04 2.63 2.70 1t60S1 MET 91 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 1t60S1 MET 91 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 1t60S1 SER 92 H 0.01 0.01 -0.20 -0.55 8.46 7.73 1t60S1 SER 92 HA -0.00 0.11 0.39 -0.75 4.49 4.23 1t60S1 SER 92 HB2 -0.00 0.04 0.05 -0.04 3.95 3.99 1t60S1 SER 92 HB3 0.00 -0.01 0.07 -0.04 3.93 3.96 1t60S1 MET 93 H 0.00 0.27 -0.51 -0.55 8.47 7.68 1t60S1 MET 93 HA -0.02 0.05 0.24 -0.75 4.52 4.04 1t60S1 MET 93 HB2 -0.01 0.22 0.07 -0.04 2.15 2.39 1t60S1 MET 93 HB3 -0.03 -0.09 0.19 -0.04 2.03 2.07 1t60S1 MET 93 HG2 -0.01 0.00 -0.04 -0.04 2.63 2.54 1t60S1 MET 93 HG3 -0.01 0.19 -0.29 -0.04 2.56 2.41 1t60S1 MET 93 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 1t60S1 ALA 94 H -0.02 -0.10 -0.39 -0.55 8.40 7.35 1t60S1 ALA 94 HA -0.03 0.18 0.69 -0.75 4.34 4.42 1t60S1 ALA 94 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 1t60S1 PRO 95 HA -0.05 0.15 0.49 -0.51 4.44 4.51 1t60S1 PRO 95 HB2 0.01 -0.03 0.00 -0.04 2.28 2.22 1t60S1 PRO 95 HB3 0.06 -0.01 0.02 -0.04 2.02 2.04 1t60S1 PRO 95 HG2 0.03 -0.00 0.03 -0.04 2.03 2.05 1t60S1 PRO 95 HG3 0.05 0.05 0.03 -0.04 2.03 2.12 1t60S1 PRO 95 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 1t60S1 PRO 95 HD3 -0.01 0.15 0.22 -0.04 3.65 3.97 1t60S1 ILE 96 H -0.12 0.81 0.47 -0.55 8.25 8.87 1t60S1 ILE 96 HA -0.06 0.09 0.75 -0.75 4.18 4.21 1t60S1 ILE 96 HB -0.27 -0.04 0.03 -0.04 1.89 1.56 1t60S1 ILE 96 HG12 -0.56 0.05 -0.02 -0.04 1.49 0.93 1t60S1 ILE 96 HG13 -0.15 0.03 -0.02 -0.04 1.21 1.03 1t60S1 ILE 96 HG23 -0.04 0.04 -0.23 -0.04 0.93 0.66 1t60S1 ILE 96 HD13 -0.36 -0.01 0.06 -0.04 0.88 0.52 1t60S1 THR 97 H -0.02 0.18 0.18 -0.55 8.28 8.07 1t60S1 THR 97 HA -0.02 0.36 0.96 -0.75 4.39 4.93 1t60S1 THR 97 HB -0.01 -0.03 0.10 -0.04 4.32 4.34 1t60S1 THR 97 HG23 -0.01 0.03 -0.35 -0.04 1.22 0.84 1t60S1 GLY 98 H -0.01 0.26 0.19 -0.55 8.43 8.33 1t60S1 GLY 98 HA2 -0.01 0.09 0.37 -0.51 4.01 3.96 1t60S1 GLY 98 HA3 -0.01 0.02 0.42 -0.51 4.01 3.93 1t60S1 GLU 99 H -0.01 0.17 0.21 -0.55 8.60 8.41 1t60S1 GLU 99 HA -0.04 0.06 0.39 -0.75 4.29 3.95 1t60S1 GLU 99 HB2 -0.01 0.00 0.13 -0.04 2.09 2.17 1t60S1 GLU 99 HB3 -0.02 0.05 0.07 -0.04 1.99 2.06 1t60S1 GLU 99 HG2 -0.01 -0.04 0.11 -0.04 2.34 2.35 1t60S1 GLU 99 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 1t60S1 ASN 100 H 0.00 0.23 -0.37 -0.55 8.53 7.84 1t60S1 ASN 100 HA 0.05 0.05 0.39 -0.75 4.76 4.49 1t60S1 ASN 100 HB2 0.02 0.17 0.11 -0.04 2.88 3.14 1t60S1 ASN 100 HB3 0.08 -0.01 0.09 -0.04 2.79 2.91 1t60S1 ASN 100 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1t60S1 ASN 100 HD22 0.01 0.08 0.10 -0.04 7.74 7.89 1t60S1 ILE 101 H -0.02 0.59 -0.47 -0.55 8.25 7.80 1t60S1 ILE 101 HA 0.04 0.06 0.35 -0.75 4.18 3.87 1t60S1 ILE 101 HB -0.13 0.07 -0.06 -0.04 1.89 1.73 1t60S1 ILE 101 HG12 -0.10 -0.02 -0.26 -0.04 1.49 1.07 1t60S1 ILE 101 HG13 -0.04 -0.05 -0.42 -0.04 1.21 0.65 1t60S1 ILE 101 HG23 -0.25 -0.02 -0.27 -0.04 0.93 0.36 1t60S1 ILE 101 HD13 0.01 0.03 -0.09 -0.04 0.88 0.79 1t60S1 ARG 102 H -0.10 0.19 -0.20 -0.55 8.46 7.80 1t60S1 ARG 102 HA -0.28 -0.02 0.26 -0.75 4.34 3.54 1t60S1 ARG 102 HB2 -0.13 -0.09 0.10 -0.04 1.90 1.74 1t60S1 ARG 102 HB3 -0.06 0.24 0.14 -0.04 1.80 2.07 1t60S1 ARG 102 HG2 -0.04 -0.01 -0.10 -0.04 1.67 1.48 1t60S1 ARG 102 HG3 -0.06 0.02 -0.27 -0.04 1.67 1.32 1t60S1 ARG 102 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 1t60S1 ARG 102 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 1t60S1 PRO 103 HA -0.11 0.03 0.41 -0.51 4.44 4.25 1t60S1 PRO 103 HB2 -0.44 0.09 -0.06 -0.04 2.28 1.83 1t60S1 PRO 103 HB3 -0.22 -0.04 0.07 -0.04 2.02 1.79 1t60S1 PRO 103 HG2 -0.06 0.01 0.01 -0.04 2.03 1.96 1t60S1 PRO 103 HG3 -0.07 -0.03 0.00 -0.04 2.03 1.89 1t60S1 PRO 103 HD2 0.08 0.44 -0.47 -0.04 3.68 3.69 1t60S1 PRO 103 HD3 -0.02 0.14 -0.02 -0.04 3.65 3.70 1t60S1 PHE 104 H 0.17 0.66 -0.38 -0.55 8.34 8.23 1t60S1 PHE 104 HA 0.01 0.09 0.74 -0.75 4.62 4.71 1t60S1 PHE 104 HB2 -0.09 0.09 -0.01 -0.04 3.15 3.11 1t60S1 PHE 104 HB3 -0.01 -0.08 0.02 -0.04 3.06 2.95 1t60S1 PHE 104 HD2 0.06 0.11 -0.03 -0.04 7.28 7.37 1t60S1 PHE 104 HE2 0.05 0.08 -0.20 -0.04 7.38 7.27 1t60S1 PHE 104 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.23 1t60S1 ILE 105 H -0.04 0.36 -0.17 -0.55 8.25 7.85 1t60S1 ILE 105 HA 0.10 0.21 0.83 -0.75 4.18 4.56 1t60S1 ILE 105 HB -0.20 0.01 0.01 -0.04 1.89 1.67 1t60S1 ILE 105 HG12 -0.42 0.09 -0.17 -0.04 1.49 0.96 1t60S1 ILE 105 HG13 -1.46 -0.10 -0.18 -0.04 1.21 -0.57 1t60S1 ILE 105 HG23 0.02 0.04 -0.11 -0.04 0.93 0.84 1t60S1 ILE 105 HD13 -0.15 -0.00 -0.32 -0.04 0.88 0.37 1t60S1 SER 106 H 0.20 0.60 0.17 -0.55 8.46 8.89 1t60S1 SER 106 HA 0.10 0.15 0.25 -0.75 4.49 4.24 1t60S1 SER 106 HB2 0.14 0.15 -0.26 -0.04 3.95 3.93 1t60S1 SER 106 HB3 0.21 0.05 -0.01 -0.04 3.93 4.14 1t60S1 ARG 107 H 0.08 0.20 0.29 -0.55 8.46 8.47 1t60S1 ARG 107 HA 0.02 0.25 0.97 -0.75 4.34 4.82 1t60S1 ARG 107 HB2 -0.00 0.12 -0.17 -0.04 1.90 1.81 1t60S1 ARG 107 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.73 1t60S1 ARG 107 HG2 0.00 0.08 -0.15 -0.04 1.67 1.56 1t60S1 ARG 107 HG3 -0.05 0.06 -0.44 -0.04 1.67 1.20 1t60S1 ARG 107 HD2 -0.46 0.06 -0.06 -0.04 3.22 2.72 1t60S1 ARG 107 HD3 -0.18 -0.04 -0.07 -0.04 3.22 2.90 1t60S1 CYS 108 H 0.03 0.55 0.30 -0.55 8.50 8.83 1t60S1 CYS 108 HA -0.06 0.23 0.99 -0.75 4.58 4.99 1t60S1 CYS 108 HB2 -0.22 0.03 -0.11 -0.04 2.97 2.63 1t60S1 CYS 108 HB3 0.06 -0.00 -0.26 -0.04 2.97 2.72 1t60S1 ALA 109 H -0.19 0.55 0.30 -0.55 8.40 8.51 1t60S1 ALA 109 HA -0.36 0.21 0.95 -0.75 4.34 4.38 1t60S1 ALA 109 HB3 -0.20 0.01 -0.11 -0.04 1.41 1.08 1t60S1 VAL 110 H -0.51 0.61 0.32 -0.55 8.24 8.11 1t60S1 VAL 110 HA -0.20 0.17 0.84 -0.75 4.13 4.19 1t60S1 VAL 110 HB -0.90 -0.07 0.20 -0.04 2.12 1.31 1t60S1 VAL 110 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.64 1t60S1 VAL 110 HG23 -0.46 0.01 -0.10 -0.04 0.95 0.36 1t60S1 CYS 111 H -0.05 0.81 0.31 -0.55 8.50 9.01 1t60S1 CYS 111 HA -0.06 0.22 1.00 -0.75 4.58 4.99 1t60S1 CYS 111 HB2 0.05 0.02 -0.06 -0.04 2.97 2.94 1t60S1 CYS 111 HB3 0.01 -0.01 -0.23 -0.04 2.97 2.71 1t60S1 GLU 112 H -0.00 0.73 0.33 -0.55 8.60 9.12 1t60S1 GLU 112 HA 0.03 0.23 0.85 -0.75 4.29 4.64 1t60S1 GLU 112 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.09 1t60S1 GLU 112 HB3 0.02 -0.08 0.12 -0.04 1.99 2.01 1t60S1 GLU 112 HG2 0.01 0.10 -0.03 -0.04 2.34 2.38 1t60S1 GLU 112 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.29 1t60S1 ALA 113 H 0.10 0.80 0.27 -0.55 8.40 9.03 1t60S1 ALA 113 HA 0.06 0.26 0.97 -0.75 4.34 4.87 1t60S1 ALA 113 HB3 0.06 -0.02 -0.13 -0.04 1.41 1.28 1t60S1 PRO 114 HA 0.19 0.01 0.55 -0.51 4.44 4.67 1t60S1 PRO 114 HB2 -0.04 0.06 0.17 -0.04 2.28 2.42 1t60S1 PRO 114 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 1t60S1 PRO 114 HG2 -0.01 0.03 0.16 -0.04 2.03 2.18 1t60S1 PRO 114 HG3 0.04 -0.02 0.12 -0.04 2.03 2.12 1t60S1 PRO 114 HD2 -0.01 0.06 0.23 -0.04 3.68 3.91 1t60S1 PRO 114 HD3 0.03 0.38 0.38 -0.04 3.65 4.40 1t60S1 ALA 115 H -0.11 0.21 0.06 -0.55 8.40 8.01 1t60S1 ALA 115 HA -0.37 0.16 0.90 -0.75 4.34 4.28 1t60S1 ALA 115 HB3 -0.36 0.05 0.09 -0.04 1.41 1.15 1t60S1 MET 116 H -0.82 0.07 0.15 -0.55 8.47 7.33 1t60S1 MET 116 HA -0.65 0.05 0.40 -0.75 4.52 3.56 1t60S1 MET 116 HB2 -0.38 -0.05 0.16 -0.04 2.15 1.83 1t60S1 MET 116 HB3 0.08 0.05 -0.08 -0.04 2.03 2.04 1t60S1 MET 116 HG2 -0.36 -0.01 0.08 -0.04 2.63 2.30 1t60S1 MET 116 HG3 0.04 -0.01 0.04 -0.04 2.56 2.58 1t60S1 MET 116 HE3 0.14 0.00 0.01 -0.04 2.10 2.21 1t60S1 VAL 117 H 0.03 0.21 0.28 -0.55 8.24 8.21 1t60S1 VAL 117 HA 0.15 0.31 1.12 -0.75 4.13 4.95 1t60S1 VAL 117 HB 0.05 -0.03 0.12 -0.04 2.12 2.22 1t60S1 VAL 117 HG13 -0.08 0.00 -0.11 -0.04 0.97 0.75 1t60S1 VAL 117 HG23 0.00 0.01 -0.18 -0.04 0.95 0.75 1t60S1 MET 118 H 0.09 0.73 0.40 -0.55 8.47 9.15 1t60S1 MET 118 HA -0.02 0.20 0.85 -0.75 4.52 4.79 1t60S1 MET 118 HB2 -0.14 0.09 0.23 -0.04 2.15 2.29 1t60S1 MET 118 HB3 -0.02 -0.07 -0.18 -0.04 2.03 1.72 1t60S1 MET 118 HG2 -0.50 -0.02 -0.12 -0.04 2.63 1.95 1t60S1 MET 118 HG3 -0.38 0.04 -0.41 -0.04 2.56 1.77 1t60S1 MET 118 HE3 -0.30 0.04 -0.03 -0.04 2.10 1.77 1t60S1 ALA 119 H -0.11 0.44 0.08 -0.55 8.40 8.27 1t60S1 ALA 119 HA -0.24 0.28 0.96 -0.75 4.34 4.59 1t60S1 ALA 119 HB3 -0.13 -0.02 -0.37 -0.04 1.41 0.84 1t60S1 VAL 120 H -0.30 0.51 0.30 -0.55 8.24 8.21 1t60S1 VAL 120 HA -0.17 0.14 0.79 -0.75 4.13 4.14 1t60S1 VAL 120 HB -0.14 0.01 -0.02 -0.04 2.12 1.93 1t60S1 VAL 120 HG13 -0.27 -0.01 -0.17 -0.04 0.97 0.49 1t60S1 VAL 120 HG23 -0.17 0.06 -0.17 -0.04 0.95 0.63 1t60S1 HIS 121 H 0.01 0.21 0.17 -0.55 8.41 8.26 1t60S1 HIS 121 HA 0.01 0.30 1.10 -0.75 4.63 5.28 1t60S1 HIS 121 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 1t60S1 HIS 121 HB3 0.04 -0.06 0.04 -0.04 3.20 3.18 1t60S1 HIS 121 HD2 -0.01 0.04 -0.06 -0.04 6.97 6.90 1t60S1 HIS 121 HE1 0.13 0.36 -0.25 -0.04 7.75 7.95 1t60S1 SER 122 H 0.07 0.65 0.35 -0.55 8.46 8.98 1t60S1 SER 122 HA 0.01 0.14 0.67 -0.75 4.49 4.57 1t60S1 SER 122 HB2 0.00 -0.09 -0.01 -0.04 3.95 3.81 1t60S1 SER 122 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.91 1t60S1 GLN 123 H 0.09 0.12 0.11 -0.55 8.47 8.24 1t60S1 GLN 123 HA 0.06 0.11 0.32 -0.75 4.36 4.10 1t60S1 GLN 123 HB2 0.02 0.26 0.13 -0.04 2.15 2.52 1t60S1 GLN 123 HB3 0.02 -0.06 0.31 -0.04 2.02 2.25 1t60S1 GLN 123 HG2 0.03 0.02 0.02 -0.04 2.40 2.42 1t60S1 GLN 123 HG3 0.05 -0.01 -0.29 -0.04 2.39 2.10 1t60S1 GLN 123 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 1t60S1 GLN 123 HE22 0.02 0.06 -0.08 -0.04 7.69 7.64 1t60S1 THR 124 H 0.03 0.12 -0.09 -0.55 8.28 7.79 1t60S1 THR 124 HA -0.01 0.13 0.58 -0.75 4.39 4.34 1t60S1 THR 124 HB -0.02 -0.07 0.13 -0.04 4.32 4.32 1t60S1 THR 124 HG23 -0.00 0.10 -0.20 -0.04 1.22 1.07 1t60S1 ILE 125 H -0.03 0.14 0.09 -0.55 8.25 7.90 1t60S1 ILE 125 HA -0.01 0.31 0.58 -0.75 4.18 4.30 1t60S1 ILE 125 HB -0.03 0.02 0.15 -0.04 1.89 1.99 1t60S1 ILE 125 HG12 -0.03 -0.08 0.06 -0.04 1.49 1.39 1t60S1 ILE 125 HG13 -0.03 -0.00 -0.24 -0.04 1.21 0.90 1t60S1 ILE 125 HG23 -0.05 0.02 -0.01 -0.04 0.93 0.85 1t60S1 ILE 125 HD13 -0.03 0.00 0.00 -0.04 0.88 0.81 1t60S1 GLN 126 H -0.02 -0.07 -0.45 -0.55 8.47 7.38 1t60S1 GLN 126 HA -0.02 0.16 0.70 -0.75 4.36 4.44 1t60S1 GLN 126 HB2 -0.01 -0.02 -0.08 -0.04 2.15 1.99 1t60S1 GLN 126 HB3 -0.02 0.07 -0.02 -0.04 2.02 2.01 1t60S1 GLN 126 HG2 -0.02 0.06 -0.08 -0.04 2.40 2.32 1t60S1 GLN 126 HG3 -0.02 -0.12 -0.07 -0.04 2.39 2.14 1t60S1 GLN 126 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1t60S1 GLN 126 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 1t60S1 ILE 127 H -0.03 0.10 0.09 -0.55 8.25 7.87 1t60S1 ILE 127 HA -0.04 0.13 0.45 -0.75 4.18 3.97 1t60S1 ILE 127 HB -0.02 -0.07 0.06 -0.04 1.89 1.82 1t60S1 ILE 127 HG12 -0.03 -0.06 0.08 -0.04 1.49 1.44 1t60S1 ILE 127 HG13 -0.02 -0.01 0.02 -0.04 1.21 1.16 1t60S1 ILE 127 HG23 -0.03 0.06 -0.15 -0.04 0.93 0.77 1t60S1 ILE 127 HD13 -0.07 0.02 -0.03 -0.04 0.88 0.75 1t60S1 PRO 128 HA -0.03 0.02 0.42 -0.51 4.44 4.33 1t60S1 PRO 128 HB2 -0.07 0.11 -0.26 -0.04 2.28 2.02 1t60S1 PRO 128 HB3 -0.03 -0.01 -0.20 -0.04 2.02 1.73 1t60S1 PRO 128 HG2 -0.09 0.01 -0.13 -0.04 2.03 1.78 1t60S1 PRO 128 HG3 -0.07 0.07 -0.17 -0.04 2.03 1.82 1t60S1 PRO 128 HD2 -0.05 0.07 -0.09 -0.04 3.68 3.57 1t60S1 PRO 128 HD3 -0.02 0.19 -0.01 -0.04 3.65 3.76 1t60S1 GLN 129 H -0.04 0.06 0.08 -0.55 8.47 8.03 1t60S1 GLN 129 HA -0.03 0.06 0.47 -0.75 4.36 4.10 1t60S1 GLN 129 HB2 -0.03 -0.06 0.08 -0.04 2.15 2.10 1t60S1 GLN 129 HB3 -0.03 0.16 -0.08 -0.04 2.02 2.03 1t60S1 GLN 129 HG2 -0.01 -0.00 0.01 -0.04 2.40 2.35 1t60S1 GLN 129 HG3 -0.02 0.01 -0.01 -0.04 2.39 2.33 1t60S1 GLN 129 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1t60S1 GLN 129 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 1t60S1 CYS 130 H -0.03 0.05 0.05 -0.55 8.50 8.02 1t60S1 CYS 130 HA -0.12 0.09 0.27 -0.75 4.58 4.06 1t60S1 CYS 130 HB2 0.02 -0.04 -0.02 -0.04 2.97 2.89 1t60S1 CYS 130 HB3 0.06 0.08 -0.19 -0.04 2.97 2.88 1t60S1 PRO 131 HA -0.13 0.03 0.37 -0.51 4.44 4.20 1t60S1 PRO 131 HB2 -0.93 0.01 -0.16 -0.04 2.28 1.16 1t60S1 PRO 131 HB3 -0.35 0.01 0.02 -0.04 2.02 1.66 1t60S1 PRO 131 HG2 -1.01 0.03 -0.06 -0.04 2.03 0.95 1t60S1 PRO 131 HG3 -0.41 0.06 -0.01 -0.04 2.03 1.63 1t60S1 PRO 131 HD2 -0.52 0.05 -0.01 -0.04 3.68 3.17 1t60S1 PRO 131 HD3 -0.33 0.16 0.05 -0.04 3.65 3.49 1t60S1 THR 132 H 0.01 0.08 0.11 -0.55 8.28 7.93 1t60S1 THR 132 HA 0.07 0.05 0.42 -0.75 4.39 4.18 1t60S1 THR 132 HB 0.06 -0.01 0.13 -0.04 4.32 4.46 1t60S1 THR 132 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 1t60S1 GLY 133 H 0.11 0.15 0.20 -0.55 8.43 8.35 1t60S1 GLY 133 HA2 0.04 -0.02 0.32 -0.51 4.01 3.83 1t60S1 GLY 133 HA3 0.09 0.15 0.74 -0.51 4.01 4.48 1t60S1 TRP 134 H 0.31 0.43 0.01 -0.55 7.97 8.18 1t60S1 TRP 134 HA -0.05 0.13 0.93 -0.75 4.62 4.87 1t60S1 TRP 134 HB2 -0.06 0.10 -0.13 -0.04 3.23 3.10 1t60S1 TRP 134 HB3 -0.07 0.00 -0.25 -0.04 3.23 2.86 1t60S1 TRP 134 HD1 -0.04 0.05 -0.89 -0.04 7.22 6.30 1t60S1 TRP 134 HE1 -0.05 -0.00 -0.17 -0.04 10.20 9.95 1t60S1 TRP 134 HE3 -0.10 -0.00 -0.71 -0.04 7.59 6.74 1t60S1 TRP 134 HZ2 -0.06 -0.02 -0.09 -0.04 7.44 7.23 1t60S1 TRP 134 HZ3 -0.12 0.02 -0.40 -0.04 7.13 6.59 1t60S1 TRP 134 HH2 -0.10 -0.03 -0.16 -0.04 7.19 6.86 1t60S1 SER 135 H 0.06 0.75 0.29 -0.55 8.46 9.01 1t60S1 SER 135 HA 0.05 0.10 0.82 -0.75 4.49 4.71 1t60S1 SER 135 HB2 0.00 0.06 0.03 -0.04 3.95 4.00 1t60S1 SER 135 HB3 0.02 0.04 0.06 -0.04 3.93 4.01 1t60S1 SER 136 H 0.03 0.09 0.17 -0.55 8.46 8.20 1t60S1 SER 136 HA -0.02 0.17 0.69 -0.75 4.49 4.57 1t60S1 SER 136 HB2 0.01 -0.03 0.06 -0.04 3.95 3.94 1t60S1 SER 136 HB3 0.02 -0.03 0.12 -0.04 3.93 4.00 1t60S1 LEU 137 H -0.11 0.73 0.46 -0.55 8.37 8.90 1t60S1 LEU 137 HA 0.08 0.18 0.90 -0.75 4.35 4.76 1t60S1 LEU 137 HB2 -0.39 0.01 0.00 -0.04 1.64 1.22 1t60S1 LEU 137 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.65 1t60S1 LEU 137 HG -0.07 -0.05 -0.27 -0.04 1.64 1.20 1t60S1 LEU 137 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 1t60S1 LEU 137 HD23 0.04 0.03 -0.22 -0.04 0.89 0.70 1t60S1 TRP 138 H -0.15 0.31 0.38 -0.55 7.97 7.97 1t60S1 TRP 138 HA 0.03 0.05 0.39 -0.75 4.62 4.33 1t60S1 TRP 138 HB2 0.05 0.00 0.22 -0.04 3.23 3.46 1t60S1 TRP 138 HB3 0.04 0.23 -0.02 -0.04 3.23 3.44 1t60S1 TRP 138 HD1 0.07 0.19 -0.49 -0.04 7.22 6.94 1t60S1 TRP 138 HE1 0.11 0.35 -0.07 -0.04 10.20 10.55 1t60S1 TRP 138 HE3 0.04 0.08 -0.22 -0.04 7.59 7.45 1t60S1 TRP 138 HZ2 0.10 0.10 -0.01 -0.04 7.44 7.60 1t60S1 TRP 138 HZ3 0.02 -0.00 -0.17 -0.04 7.13 6.94 1t60S1 TRP 138 HH2 0.04 0.20 -0.11 -0.04 7.19 7.28 1t60S1 ILE 139 H 0.31 0.19 0.23 -0.55 8.25 8.43 1t60S1 ILE 139 HA 0.09 0.17 1.13 -0.75 4.18 4.82 1t60S1 ILE 139 HB 0.02 0.09 0.23 -0.04 1.89 2.19 1t60S1 ILE 139 HG12 0.12 -0.08 0.11 -0.04 1.49 1.60 1t60S1 ILE 139 HG13 0.09 0.08 -0.16 -0.04 1.21 1.18 1t60S1 ILE 139 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.85 1t60S1 ILE 139 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 1t60S1 GLY 140 H 0.05 0.59 0.31 -0.55 8.43 8.83 1t60S1 GLY 140 HA2 0.12 0.12 0.42 -0.51 4.01 4.16 1t60S1 GLY 140 HA3 0.31 0.07 0.02 -0.51 4.01 3.91 1t60S1 TYR 141 H 0.53 0.82 0.18 -0.55 8.29 9.27 1t60S1 TYR 141 HA 0.26 0.23 0.99 -0.75 4.56 5.29 1t60S1 TYR 141 HB2 0.50 -0.02 -0.05 -0.04 3.06 3.46 1t60S1 TYR 141 HB3 0.34 0.02 -0.06 -0.04 2.98 3.24 1t60S1 TYR 141 HD2 0.08 0.13 -0.17 -0.04 7.15 7.14 1t60S1 TYR 141 HE2 -0.01 0.08 -0.02 -0.04 6.85 6.85 1t60S1 SER 142 H 0.46 0.65 0.14 -0.55 8.46 9.17 1t60S1 SER 142 HA 0.50 0.33 0.52 -0.75 4.49 5.09 1t60S1 SER 142 HB2 0.32 -0.02 0.26 -0.04 3.95 4.47 1t60S1 SER 142 HB3 0.04 -0.04 0.04 -0.04 3.93 3.93 1t60S1 PHE 143 H 0.44 0.61 0.29 -0.55 8.34 9.13 1t60S1 PHE 143 HA -0.51 0.11 0.80 -0.75 4.62 4.26 1t60S1 PHE 143 HB2 -0.27 -0.01 -0.01 -0.04 3.15 2.83 1t60S1 PHE 143 HB3 -0.03 0.02 0.08 -0.04 3.06 3.09 1t60S1 PHE 143 HD2 -0.99 0.08 -0.01 -0.04 7.28 6.31 1t60S1 PHE 143 HE2 -0.24 -0.04 -0.04 -0.04 7.38 7.02 1t60S1 PHE 143 HZ -0.08 -0.04 -0.14 -0.04 7.32 7.02 1t60S1 VAL 144 H -0.33 0.55 0.38 -0.55 8.24 8.29 1t60S1 VAL 144 HA -0.27 0.20 1.13 -0.75 4.13 4.44 1t60S1 VAL 144 HB -0.12 -0.02 -0.14 -0.04 2.12 1.80 1t60S1 VAL 144 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.67 1t60S1 VAL 144 HG23 -0.16 -0.00 -0.06 -0.04 0.95 0.68 1t60S1 MET 145 H -0.40 0.40 0.33 -0.55 8.47 8.26 1t60S1 MET 145 HA -0.59 0.06 0.63 -0.75 4.52 3.86 1t60S1 MET 145 HB2 -0.51 0.10 0.12 -0.04 2.15 1.82 1t60S1 MET 145 HB3 -0.38 0.05 -0.12 -0.04 2.03 1.53 1t60S1 MET 145 HG2 -0.45 -0.04 -0.27 -0.04 2.63 1.82 1t60S1 MET 145 HG3 -0.68 0.04 -0.14 -0.04 2.56 1.73 1t60S1 MET 145 HE3 -0.65 0.01 -0.10 -0.04 2.10 1.31 1t60S1 HIS 146 H -0.76 0.59 0.37 -0.55 8.41 8.06 1t60S1 HIS 146 HA 0.36 0.14 0.71 -0.75 4.63 5.09 1t60S1 HIS 146 HB2 -0.06 0.10 0.10 -0.04 3.26 3.36 1t60S1 HIS 146 HB3 0.08 0.02 -0.02 -0.04 3.20 3.24 1t60S1 HIS 146 HD2 -0.82 -0.00 -0.28 -0.04 6.97 5.83 1t60S1 HIS 146 HE1 -0.31 0.01 -0.32 -0.04 7.75 7.08 1t60S1 THR 147 H 0.41 0.59 0.36 -0.55 8.28 9.09 1t60S1 THR 147 HA -0.07 0.24 0.70 -0.75 4.39 4.51 1t60S1 THR 147 HB 0.01 -0.02 -0.11 -0.04 4.32 4.17 1t60S1 THR 147 HG23 -0.06 -0.03 -0.34 -0.04 1.22 0.76 1t60S1 SER 148 H 0.02 0.53 0.04 -0.55 8.46 8.51 1t60S1 SER 148 HA 0.14 0.32 0.60 -0.75 4.49 4.80 1t60S1 SER 148 HB2 0.41 0.08 -0.25 -0.04 3.95 4.15 1t60S1 SER 148 HB3 0.13 -0.06 0.07 -0.04 3.93 4.04 1t60S1 ALA 149 H 0.13 0.13 0.06 -0.55 8.40 8.17 1t60S1 ALA 149 HA -0.00 0.01 0.39 -0.75 4.34 3.99 1t60S1 ALA 149 HB3 -0.14 0.02 0.04 -0.04 1.41 1.29 1t60S1 GLY 150 H -0.01 0.13 0.20 -0.55 8.43 8.20 1t60S1 GLY 150 HA2 -0.01 0.03 0.35 -0.51 4.01 3.87 1t60S1 GLY 150 HA3 -0.02 0.08 0.41 -0.51 4.01 3.97 1t60S1 ALA 151 H -0.03 0.50 -0.35 -0.55 8.40 7.97 1t60S1 ALA 151 HA -0.03 0.06 0.26 -0.75 4.34 3.87 1t60S1 ALA 151 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1t60S1 GLU 152 H -0.04 0.34 -0.47 -0.55 8.60 7.88 1t60S1 GLU 152 HA -0.09 0.13 0.57 -0.75 4.29 4.14 1t60S1 GLU 152 HB2 -0.04 0.13 0.00 -0.04 2.09 2.14 1t60S1 GLU 152 HB3 -0.03 -0.10 0.01 -0.04 1.99 1.83 1t60S1 GLU 152 HG2 -0.04 0.06 -0.03 -0.04 2.34 2.28 1t60S1 GLU 152 HG3 -0.03 0.08 -0.00 -0.04 2.34 2.35 1t60S1 GLY 153 H -0.23 0.26 0.20 -0.55 8.43 8.12 1t60S1 GLY 153 HA2 -1.08 -0.06 0.19 -0.51 4.01 2.55 1t60S1 GLY 153 HA3 -0.49 0.36 0.59 -0.51 4.01 3.96 1t60S1 SER 154 H -1.22 0.39 0.22 -0.55 8.46 7.30 1t60S1 SER 154 HA -0.44 0.12 0.53 -0.75 4.49 3.94 1t60S1 SER 154 HB2 -0.31 -0.06 0.18 -0.04 3.95 3.72 1t60S1 SER 154 HB3 -0.37 0.05 -0.15 -0.04 3.93 3.41 1t60S1 GLY 155 H -0.33 0.19 0.17 -0.55 8.43 7.92 1t60S1 GLY 155 HA2 -0.52 0.08 0.64 -0.51 4.01 3.70 1t60S1 GLY 155 HA3 -0.39 0.14 0.47 -0.51 4.01 3.73 1t60S1 GLN 156 H -0.29 0.84 0.27 -0.55 8.47 8.75 1t60S1 GLN 156 HA -0.09 0.04 0.94 -0.75 4.36 4.50 1t60S1 GLN 156 HB2 -0.10 0.17 -0.05 -0.04 2.15 2.13 1t60S1 GLN 156 HB3 -0.00 -0.17 -0.18 -0.04 2.02 1.62 1t60S1 GLN 156 HG2 -0.40 -0.03 -0.28 -0.04 2.40 1.65 1t60S1 GLN 156 HG3 -0.05 0.31 -0.24 -0.04 2.39 2.36 1t60S1 GLN 156 HE21 0.02 0.06 -0.18 -0.04 6.97 6.84 1t60S1 GLN 156 HE22 -0.12 0.02 -0.29 -0.04 7.69 7.26 1t60S1 ALA 157 H -0.02 0.04 0.18 -0.55 8.40 8.05 1t60S1 ALA 157 HA -0.04 0.13 0.62 -0.75 4.34 4.29 1t60S1 ALA 157 HB3 -0.00 0.00 0.15 -0.04 1.41 1.52 1t60S1 LEU 158 H -0.03 0.18 0.18 -0.55 8.37 8.16 1t60S1 LEU 158 HA 0.06 0.18 0.33 -0.75 4.35 4.17 1t60S1 LEU 158 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.65 1t60S1 LEU 158 HB3 -0.01 0.04 0.08 -0.04 1.64 1.71 1t60S1 LEU 158 HG -0.09 0.04 0.07 -0.04 1.64 1.61 1t60S1 LEU 158 HD13 -0.09 -0.00 0.01 -0.04 0.93 0.80 1t60S1 LEU 158 HD23 -0.29 0.01 -0.06 -0.04 0.89 0.51 1t60S1 ALA 159 H 0.03 -0.04 -0.39 -0.55 8.40 7.45 1t60S1 ALA 159 HA 0.00 0.43 0.91 -0.75 4.34 4.92 1t60S1 ALA 159 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1t60S1 SER 160 H 0.05 0.40 -0.18 -0.55 8.46 8.19 1t60S1 SER 160 HA 0.04 0.27 0.77 -0.75 4.49 4.82 1t60S1 SER 160 HB2 0.05 0.00 0.12 -0.04 3.95 4.08 1t60S1 SER 160 HB3 0.05 0.18 0.22 -0.04 3.93 4.35 1t60S1 PRO 161 HA -0.02 0.11 0.25 -0.51 4.44 4.27 1t60S1 PRO 161 HB2 0.21 0.06 0.04 -0.04 2.28 2.55 1t60S1 PRO 161 HB3 -0.14 0.08 0.04 -0.04 2.02 1.95 1t60S1 PRO 161 HG2 0.02 0.10 0.05 -0.04 2.03 2.17 1t60S1 PRO 161 HG3 -0.09 0.06 -0.16 -0.04 2.03 1.80 1t60S1 PRO 161 HD2 0.08 0.02 0.23 -0.04 3.68 3.98 1t60S1 PRO 161 HD3 0.03 0.26 0.25 -0.04 3.65 4.16 1t60S1 GLY 162 H 0.15 -0.05 -0.50 -0.55 8.43 7.48 1t60S1 GLY 162 HA2 0.29 0.23 0.06 -0.51 4.01 4.08 1t60S1 GLY 162 HA3 0.17 -0.25 0.11 -0.51 4.01 3.53 1t60S1 SER 163 H 0.17 0.49 -0.46 -0.55 8.46 8.12 1t60S1 SER 163 HA 0.15 0.30 0.65 -0.75 4.49 4.83 1t60S1 SER 163 HB2 0.11 -0.03 0.02 -0.04 3.95 4.01 1t60S1 SER 163 HB3 0.08 -0.08 -0.18 -0.04 3.93 3.71 1t60S1 CYS 164 H 0.32 0.40 -0.71 -0.55 8.50 7.96 1t60S1 CYS 164 HA 0.40 0.25 0.73 -0.75 4.58 5.20 1t60S1 CYS 164 HB2 0.10 -0.05 -0.34 -0.04 2.97 2.63 1t60S1 CYS 164 HB3 0.29 0.09 -0.01 -0.04 2.97 3.30 1t60S1 LEU 165 H 0.47 0.38 0.06 -0.55 8.37 8.73 1t60S1 LEU 165 HA 0.28 0.11 0.65 -0.75 4.35 4.64 1t60S1 LEU 165 HB2 0.44 -0.00 0.07 -0.04 1.64 2.10 1t60S1 LEU 165 HB3 0.22 0.04 -0.04 -0.04 1.64 1.81 1t60S1 LEU 165 HG 0.17 0.03 -0.04 -0.04 1.64 1.75 1t60S1 LEU 165 HD13 -0.52 0.00 -0.01 -0.04 0.93 0.36 1t60S1 LEU 165 HD23 0.11 0.01 -0.01 -0.04 0.89 0.96 1t60S1 GLU 166 H 0.11 0.19 0.18 -0.55 8.60 8.54 1t60S1 GLU 166 HA 0.26 0.16 0.57 -0.75 4.29 4.52 1t60S1 GLU 166 HB2 -0.04 0.03 0.13 -0.04 2.09 2.17 1t60S1 GLU 166 HB3 0.02 -0.03 0.13 -0.04 1.99 2.08 1t60S1 GLU 166 HG2 -0.11 0.15 0.04 -0.04 2.34 2.38 1t60S1 GLU 166 HG3 -0.40 -0.00 0.13 -0.04 2.34 2.03 1t60S1 GLU 167 H 0.16 0.13 -0.15 -0.55 8.60 8.19 1t60S1 GLU 167 HA 0.18 0.14 0.96 -0.75 4.29 4.82 1t60S1 GLU 167 HB2 0.05 0.02 0.05 -0.04 2.09 2.17 1t60S1 GLU 167 HB3 0.03 0.06 -0.07 -0.04 1.99 1.96 1t60S1 GLU 167 HG2 0.07 -0.01 0.01 -0.04 2.34 2.37 1t60S1 GLU 167 HG3 0.08 -0.02 -0.32 -0.04 2.34 2.04 1t60S1 PHE 168 H -0.21 0.12 0.05 -0.55 8.34 7.75 1t60S1 PHE 168 HA -0.31 0.10 0.46 -0.75 4.62 4.11 1t60S1 PHE 168 HB2 -1.74 0.05 -0.01 -0.04 3.15 1.41 1t60S1 PHE 168 HB3 -0.86 -0.04 0.05 -0.04 3.06 2.17 1t60S1 PHE 168 HD2 -1.01 -0.00 -0.24 -0.04 7.28 5.99 1t60S1 PHE 168 HE2 -1.27 -0.04 -0.18 -0.04 7.38 5.85 1t60S1 PHE 168 HZ -0.49 0.02 -0.17 -0.04 7.32 6.64 1t60S1 ARG 169 H -0.89 0.30 0.11 -0.55 8.46 7.42 1t60S1 ARG 169 HA -0.29 0.09 0.65 -0.75 4.34 4.03 1t60S1 ARG 169 HB2 -0.07 -0.02 -0.17 -0.04 1.90 1.59 1t60S1 ARG 169 HB3 -0.08 0.00 -0.29 -0.04 1.80 1.38 1t60S1 ARG 169 HG2 -0.07 0.05 -0.75 -0.04 1.67 0.85 1t60S1 ARG 169 HG3 -0.01 0.07 -0.15 -0.04 1.67 1.54 1t60S1 ARG 169 HD2 -0.02 0.04 -0.15 -0.04 3.22 3.05 1t60S1 ARG 169 HD3 -0.06 -0.00 -0.05 -0.04 3.22 3.06 1t60S1 SER 170 H -0.19 0.14 0.07 -0.55 8.46 7.93 1t60S1 SER 170 HA -0.12 0.10 0.49 -0.75 4.49 4.21 1t60S1 SER 170 HB2 0.01 0.05 0.10 -0.04 3.95 4.06 1t60S1 SER 170 HB3 0.01 -0.07 0.09 -0.04 3.93 3.92 1t60S1 ALA 171 H -0.07 0.03 -0.24 -0.55 8.40 7.57 1t60S1 ALA 171 HA 0.01 0.23 0.78 -0.75 4.34 4.61 1t60S1 ALA 171 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 1t60S1 PRO 172 HA 0.07 0.18 0.54 -0.51 4.44 4.72 1t60S1 PRO 172 HB2 -0.14 -0.01 0.06 -0.04 2.28 2.15 1t60S1 PRO 172 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 1t60S1 PRO 172 HG2 0.25 -0.01 -0.09 -0.04 2.03 2.14 1t60S1 PRO 172 HG3 -0.25 0.04 -0.02 -0.04 2.03 1.75 1t60S1 PRO 172 HD2 0.17 0.14 -0.01 -0.04 3.68 3.93 1t60S1 PRO 172 HD3 0.14 0.34 -0.51 -0.04 3.65 3.59 1t60S1 PHE 173 H -0.05 0.17 -0.27 -0.55 8.34 7.64 1t60S1 PHE 173 HA 0.12 0.18 0.92 -0.75 4.62 5.09 1t60S1 PHE 173 HB2 0.12 0.04 -0.13 -0.04 3.15 3.13 1t60S1 PHE 173 HB3 0.05 -0.00 -0.30 -0.04 3.06 2.77 1t60S1 PHE 173 HD2 0.20 0.01 -0.30 -0.04 7.28 7.15 1t60S1 PHE 173 HE2 0.22 0.01 -0.21 -0.04 7.38 7.36 1t60S1 PHE 173 HZ 0.19 0.15 -0.10 -0.04 7.32 7.52 1t60S1 ILE 174 H 0.27 0.66 0.27 -0.55 8.25 8.90 1t60S1 ILE 174 HA -0.39 0.14 0.90 -0.75 4.18 4.07 1t60S1 ILE 174 HB -0.39 0.07 -0.14 -0.04 1.89 1.39 1t60S1 ILE 174 HG12 -0.25 0.01 -0.10 -0.04 1.49 1.11 1t60S1 ILE 174 HG13 -0.79 -0.01 -0.21 -0.04 1.21 0.16 1t60S1 ILE 174 HG23 0.09 0.03 -0.15 -0.04 0.93 0.86 1t60S1 ILE 174 HD13 -0.44 0.00 -0.17 -0.04 0.88 0.23 1t60S1 GLU 175 H -0.04 0.46 0.30 -0.55 8.60 8.77 1t60S1 GLU 175 HA -0.30 0.16 1.01 -0.75 4.29 4.41 1t60S1 GLU 175 HB2 0.30 -0.06 0.05 -0.04 2.09 2.34 1t60S1 GLU 175 HB3 0.27 0.15 0.22 -0.04 1.99 2.59 1t60S1 GLU 175 HG2 -0.29 -0.01 -0.33 -0.04 2.34 1.68 1t60S1 GLU 175 HG3 -0.40 0.04 -0.02 -0.04 2.34 1.92 1t60S1 CYS 176 H -0.38 0.70 0.52 -0.55 8.50 8.79 1t60S1 CYS 176 HA -0.37 0.26 1.28 -0.75 4.58 5.00 1t60S1 CYS 176 HB2 0.08 0.06 0.13 -0.04 2.97 3.19 1t60S1 CYS 176 HB3 -0.05 -0.03 0.11 -0.04 2.97 2.96 1t60S1 HIS 177 H -0.18 0.59 0.39 -0.55 8.41 8.66 1t60S1 HIS 177 HA -0.20 0.32 1.23 -0.75 4.63 5.23 1t60S1 HIS 177 HB2 -0.15 -0.19 0.06 -0.04 3.26 2.95 1t60S1 HIS 177 HB3 -0.29 0.02 0.14 -0.04 3.20 3.02 1t60S1 HIS 177 HD2 -0.70 0.03 -0.16 -0.04 6.97 6.10 1t60S1 HIS 177 HE1 0.21 0.02 -0.23 -0.04 7.75 7.71 1t60S1 GLY 178 H -0.12 0.48 0.24 -0.55 8.43 8.48 1t60S1 GLY 178 HA2 -0.22 0.07 0.29 -0.51 4.01 3.64 1t60S1 GLY 178 HA3 -0.20 -0.07 0.33 -0.51 4.01 3.56 1t60S1 ARG 179 H -0.07 0.03 -0.36 -0.55 8.46 7.51 1t60S1 ARG 179 HA -0.09 0.20 0.54 -0.75 4.34 4.23 1t60S1 ARG 179 HB2 -0.06 0.04 0.14 -0.04 1.90 1.98 1t60S1 ARG 179 HB3 -0.09 0.02 0.07 -0.04 1.80 1.76 1t60S1 ARG 179 HG2 -0.05 -0.07 -0.02 -0.04 1.67 1.48 1t60S1 ARG 179 HG3 -0.02 -0.05 -0.19 -0.04 1.67 1.37 1t60S1 ARG 179 HD2 -0.12 0.02 -0.00 -0.04 3.22 3.07 1t60S1 ARG 179 HD3 -0.12 0.01 -0.04 -0.04 3.22 3.03 1t60S1 GLY 180 H -0.05 0.50 -0.37 -0.55 8.43 7.97 1t60S1 GLY 180 HA2 -0.04 -0.04 0.30 -0.51 4.01 3.73 1t60S1 GLY 180 HA3 -0.03 0.14 0.72 -0.51 4.01 4.33 1t60S1 THR 181 H 0.05 -0.04 -0.08 -0.55 8.28 7.66 1t60S1 THR 181 HA 0.01 0.43 1.00 -0.75 4.39 5.08 1t60S1 THR 181 HB 0.10 0.05 -0.00 -0.04 4.32 4.43 1t60S1 THR 181 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1t60S1 CYS 182 H -0.03 0.59 0.42 -0.55 8.50 8.93 1t60S1 CYS 182 HA -0.12 0.32 1.08 -0.75 4.58 5.10 1t60S1 CYS 182 HB2 -0.17 -0.04 -0.02 -0.04 2.97 2.70 1t60S1 CYS 182 HB3 -0.15 0.03 -0.04 -0.04 2.97 2.77 1t60S1 ASN 183 H -0.06 0.67 0.39 -0.55 8.53 8.99 1t60S1 ASN 183 HA -0.23 0.06 0.43 -0.75 4.76 4.27 1t60S1 ASN 183 HB2 -0.05 0.02 -0.28 -0.04 2.88 2.53 1t60S1 ASN 183 HB3 -0.30 -0.02 -0.16 -0.04 2.79 2.27 1t60S1 ASN 183 HD21 -0.17 0.32 -0.16 -0.04 7.03 6.98 1t60S1 ASN 183 HD22 -0.23 -0.12 -0.09 -0.04 7.74 7.26 1t60S1 TYR 184 H -0.05 0.19 0.18 -0.55 8.29 8.06 1t60S1 TYR 184 HA -0.00 0.11 0.88 -0.75 4.56 4.79 1t60S1 TYR 184 HB2 -0.11 -0.02 0.12 -0.04 3.06 3.01 1t60S1 TYR 184 HB3 -0.06 0.06 0.05 -0.04 2.98 2.98 1t60S1 TYR 184 HD2 -0.09 -0.03 0.06 -0.04 7.15 7.06 1t60S1 TYR 184 HE2 0.07 0.10 -0.11 -0.04 6.85 6.86 1t60S1 TYR 185 H 0.25 0.25 0.23 -0.55 8.29 8.47 1t60S1 TYR 185 HA 0.10 0.23 0.87 -0.75 4.56 5.00 1t60S1 TYR 185 HB2 0.13 -0.02 0.01 -0.04 3.06 3.14 1t60S1 TYR 185 HB3 0.10 -0.09 0.05 -0.04 2.98 2.99 1t60S1 TYR 185 HD2 0.10 -0.02 -0.11 -0.04 7.15 7.07 1t60S1 TYR 185 HE2 0.09 0.05 -0.11 -0.04 6.85 6.84 1t60S1 ALA 186 H 0.16 0.18 0.14 -0.55 8.40 8.33 1t60S1 ALA 186 HA 0.11 0.14 0.42 -0.75 4.34 4.26 1t60S1 ALA 186 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 1t60S1 ASN 187 H 0.15 -0.02 -0.33 -0.55 8.53 7.78 1t60S1 ASN 187 HA -0.12 0.26 0.71 -0.75 4.76 4.85 1t60S1 ASN 187 HB2 -0.22 0.06 0.10 -0.04 2.88 2.77 1t60S1 ASN 187 HB3 -0.03 -0.02 -0.02 -0.04 2.79 2.68 1t60S1 ASN 187 HD21 0.01 -0.15 -0.19 -0.04 7.03 6.66 1t60S1 ASN 187 HD22 -0.03 0.04 -0.05 -0.04 7.74 7.66 1t60S1 ALA 188 H 0.16 0.41 -0.40 -0.55 8.40 8.02 1t60S1 ALA 188 HA 0.26 0.12 0.78 -0.75 4.34 4.75 1t60S1 ALA 188 HB3 -0.04 -0.02 0.17 -0.04 1.41 1.48 1t60S1 TYR 189 H 0.35 0.64 0.37 -0.55 8.29 9.10 1t60S1 TYR 189 HA 0.08 0.19 0.95 -0.75 4.56 5.03 1t60S1 TYR 189 HB2 0.22 -0.05 0.11 -0.04 3.06 3.29 1t60S1 TYR 189 HB3 -0.29 0.01 -0.08 -0.04 2.98 2.58 1t60S1 TYR 189 HD2 0.11 0.05 -0.35 -0.04 7.15 6.91 1t60S1 TYR 189 HE2 0.07 0.05 -0.01 -0.04 6.85 6.91 1t60S1 SER 190 H 0.15 0.26 0.26 -0.55 8.46 8.59 1t60S1 SER 190 HA 0.42 0.15 1.07 -0.75 4.49 5.38 1t60S1 SER 190 HB2 0.26 -0.00 0.07 -0.04 3.95 4.24 1t60S1 SER 190 HB3 0.41 -0.01 0.02 -0.04 3.93 4.30 1t60S1 PHE 191 H 0.22 0.77 0.40 -0.55 8.34 9.17 1t60S1 PHE 191 HA 0.18 0.16 0.97 -0.75 4.62 5.18 1t60S1 PHE 191 HB2 -0.14 -0.10 0.07 -0.04 3.15 2.94 1t60S1 PHE 191 HB3 -0.01 0.02 -0.02 -0.04 3.06 3.01 1t60S1 PHE 191 HD2 0.03 0.06 -0.22 -0.04 7.28 7.11 1t60S1 PHE 191 HE2 0.11 -0.01 -0.14 -0.04 7.38 7.30 1t60S1 PHE 191 HZ 0.20 0.00 -0.10 -0.04 7.32 7.38 1t60S1 TRP 192 H 0.47 0.25 0.21 -0.55 7.97 8.36 1t60S1 TRP 192 HA 0.23 0.11 1.13 -0.75 4.62 5.33 1t60S1 TRP 192 HB2 0.23 -0.03 -0.02 -0.04 3.23 3.36 1t60S1 TRP 192 HB3 0.29 0.19 0.11 -0.04 3.23 3.79 1t60S1 TRP 192 HD1 0.19 0.04 -0.13 -0.04 7.22 7.27 1t60S1 TRP 192 HE1 0.05 0.08 -0.09 -0.04 10.20 10.19 1t60S1 TRP 192 HE3 0.43 0.09 -0.62 -0.04 7.59 7.45 1t60S1 TRP 192 HZ2 -0.48 0.34 0.06 -0.04 7.44 7.32 1t60S1 TRP 192 HZ3 0.26 0.05 -0.21 -0.04 7.13 7.18 1t60S1 TRP 192 HH2 -0.36 0.04 0.01 -0.04 7.19 6.83 1t60S1 LEU 193 H 0.28 0.39 0.22 -0.55 8.37 8.72 1t60S1 LEU 193 HA 0.11 0.01 0.53 -0.75 4.35 4.24 1t60S1 LEU 193 HB2 0.11 -0.03 0.19 -0.04 1.64 1.86 1t60S1 LEU 193 HB3 0.06 0.09 0.06 -0.04 1.64 1.80 1t60S1 LEU 193 HG -0.11 0.00 -0.03 -0.04 1.64 1.46 1t60S1 LEU 193 HD13 -0.22 -0.00 -0.01 -0.04 0.93 0.65 1t60S1 LEU 193 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 1t60S1 ALA 194 H 0.10 0.06 0.23 -0.55 8.40 8.24 1t60S1 ALA 194 HA 0.14 0.35 0.81 -0.75 4.34 4.88 1t60S1 ALA 194 HB3 0.10 -0.01 0.13 -0.04 1.41 1.59 1t60S1 THR 195 H 0.07 0.32 0.13 -0.55 8.28 8.24 1t60S1 THR 195 HA 0.02 0.11 0.27 -0.75 4.39 4.03 1t60S1 THR 195 HB -0.04 -0.05 -0.08 -0.04 4.32 4.10 1t60S1 THR 195 HG23 -0.01 -0.01 -0.63 -0.04 1.22 0.53 1t60S1 ILE 196 H 0.00 0.79 0.32 -0.55 8.25 8.81 1t60S1 ILE 196 HA -0.00 0.14 0.93 -0.75 4.18 4.50 1t60S1 ILE 196 HB -0.01 0.00 0.08 -0.04 1.89 1.93 1t60S1 ILE 196 HG12 0.01 0.09 -0.40 -0.04 1.49 1.15 1t60S1 ILE 196 HG13 -0.01 -0.03 -0.08 -0.04 1.21 1.05 1t60S1 ILE 196 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 1t60S1 ILE 196 HD13 0.01 0.06 -0.14 -0.04 0.88 0.77 1t60S1 GLU 197 H -0.01 0.17 0.10 -0.55 8.60 8.32 1t60S1 GLU 197 HA -0.01 0.14 0.68 -0.75 4.29 4.34 1t60S1 GLU 197 HB2 -0.00 0.05 0.17 -0.04 2.09 2.26 1t60S1 GLU 197 HB3 0.00 -0.14 0.03 -0.04 1.99 1.85 1t60S1 GLU 197 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.32 1t60S1 GLU 197 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1t60S1 ARG 198 H 0.00 0.21 0.21 -0.55 8.46 8.33 1t60S1 ARG 198 HA 0.02 0.12 0.33 -0.75 4.34 4.06 1t60S1 ARG 198 HB2 0.01 0.00 0.19 -0.04 1.90 2.06 1t60S1 ARG 198 HB3 0.02 0.02 -0.02 -0.04 1.80 1.77 1t60S1 ARG 198 HG2 0.03 -0.00 0.05 -0.04 1.67 1.71 1t60S1 ARG 198 HG3 0.02 0.04 0.10 -0.04 1.67 1.79 1t60S1 ARG 198 HD2 0.01 0.00 0.07 -0.04 3.22 3.26 1t60S1 ARG 198 HD3 0.01 -0.02 0.03 -0.04 3.22 3.21 1t60S1 SER 199 H 0.02 0.03 -0.38 -0.55 8.46 7.58 1t60S1 SER 199 HA 0.04 0.15 0.56 -0.75 4.49 4.49 1t60S1 SER 199 HB2 0.02 0.04 0.07 -0.04 3.95 4.05 1t60S1 SER 199 HB3 0.02 -0.02 0.04 -0.04 3.93 3.93 1t60S1 GLU 200 H 0.02 0.55 -0.22 -0.55 8.60 8.41 1t60S1 GLU 200 HA 0.03 0.16 0.71 -0.75 4.29 4.44 1t60S1 GLU 200 HB2 -0.00 0.04 0.02 -0.04 2.09 2.11 1t60S1 GLU 200 HB3 0.01 0.06 0.09 -0.04 1.99 2.10 1t60S1 GLU 200 HG2 0.01 -0.14 0.03 -0.04 2.34 2.20 1t60S1 GLU 200 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 1t60S1 MET 201 H 0.03 0.22 -0.35 -0.55 8.47 7.82 1t60S1 MET 201 HA -0.12 0.04 0.29 -0.75 4.52 3.97 1t60S1 MET 201 HB2 0.15 0.00 0.07 -0.04 2.15 2.33 1t60S1 MET 201 HB3 -0.27 -0.02 -0.03 -0.04 2.03 1.67 1t60S1 MET 201 HG2 -0.04 -0.02 -0.04 -0.04 2.63 2.49 1t60S1 MET 201 HG3 0.02 0.08 0.09 -0.04 2.56 2.71 1t60S1 MET 201 HE3 0.15 -0.01 0.07 -0.04 2.10 2.27 1t60S1 PHE 202 H 0.21 0.10 -0.35 -0.55 8.34 7.76 1t60S1 PHE 202 HA 0.00 0.25 0.89 -0.75 4.62 5.01 1t60S1 PHE 202 HB2 0.00 -0.01 0.07 -0.04 3.15 3.17 1t60S1 PHE 202 HB3 0.00 -0.02 0.17 -0.04 3.06 3.17 1t60S1 PHE 202 HD2 0.00 -0.01 -0.04 -0.04 7.28 7.19 1t60S1 PHE 202 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 1t60S1 PHE 202 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 1t60S1 LYS 203 H 0.01 0.65 -0.35 -0.55 8.42 8.18 1t60S1 LYS 203 HA 0.05 0.09 0.81 -0.75 4.32 4.52 1t60S1 LYS 203 HB2 0.03 0.05 0.04 -0.04 1.87 1.95 1t60S1 LYS 203 HB3 0.03 0.00 0.04 -0.04 1.79 1.83 1t60S1 LYS 203 HG2 0.07 -0.03 -0.22 -0.04 1.46 1.24 1t60S1 LYS 203 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.42 1t60S1 LYS 203 HD2 0.04 -0.06 0.06 -0.04 1.69 1.69 1t60S1 LYS 203 HD3 0.06 0.22 0.10 -0.04 1.68 2.02 1t60S1 LYS 203 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 1t60S1 LYS 203 HE3 0.06 0.00 -0.05 -0.04 2.99 2.96 1t60S1 LYS 204 H 0.03 0.05 0.10 -0.55 8.42 8.04 1t60S1 LYS 204 HA 0.01 0.08 0.42 -0.75 4.32 4.07 1t60S1 LYS 204 HB2 0.02 -0.06 0.13 -0.04 1.87 1.92 1t60S1 LYS 204 HB3 0.02 -0.04 0.10 -0.04 1.79 1.82 1t60S1 LYS 204 HG2 0.01 0.26 -0.09 -0.04 1.46 1.60 1t60S1 LYS 204 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 1t60S1 LYS 204 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1t60S1 LYS 204 HD3 0.01 -0.05 0.03 -0.04 1.68 1.62 1t60S1 LYS 204 HE2 0.01 -0.05 0.00 -0.04 2.99 2.92 1t60S1 LYS 204 HE3 0.01 0.10 -0.02 -0.04 2.99 3.04 1t60S1 PRO 205 HA 0.01 0.04 0.47 -0.51 4.44 4.46 1t60S1 PRO 205 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.20 1t60S1 PRO 205 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 1t60S1 PRO 205 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.05 1t60S1 PRO 205 HG3 -0.01 0.13 0.10 -0.04 2.03 2.20 1t60S1 PRO 205 HD2 0.00 0.01 0.21 -0.04 3.68 3.87 1t60S1 PRO 205 HD3 -0.00 0.19 0.25 -0.04 3.65 4.05 1t60S1 THR 206 H 0.03 0.12 0.14 -0.55 8.28 8.02 1t60S1 THR 206 HA 0.02 0.14 0.73 -0.75 4.39 4.52 1t60S1 THR 206 HB 0.04 -0.05 0.18 -0.04 4.32 4.45 1t60S1 THR 206 HG23 0.02 0.04 -0.04 -0.04 1.22 1.21 1t60S1 PRO 207 HA -0.01 0.02 0.37 -0.51 4.44 4.31 1t60S1 PRO 207 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.19 1t60S1 PRO 207 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 1t60S1 PRO 207 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1t60S1 PRO 207 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 1t60S1 PRO 207 HD2 0.01 0.03 0.20 -0.04 3.68 3.87 1t60S1 PRO 207 HD3 0.01 0.41 0.31 -0.04 3.65 4.34 1t60S1 SER 208 H -0.05 0.22 0.14 -0.55 8.46 8.22 1t60S1 SER 208 HA -0.07 0.07 0.64 -0.75 4.49 4.37 1t60S1 SER 208 HB2 -0.09 0.19 -0.23 -0.04 3.95 3.77 1t60S1 SER 208 HB3 -0.30 -0.03 0.03 -0.04 3.93 3.60 1t60S1 THR 209 H -0.07 0.22 0.09 -0.55 8.28 7.97 1t60S1 THR 209 HA -0.07 0.17 0.91 -0.75 4.39 4.64 1t60S1 THR 209 HB -0.04 -0.02 0.12 -0.04 4.32 4.34 1t60S1 THR 209 HG23 -0.04 0.00 -0.13 -0.04 1.22 1.01 1t60S1 LEU 210 H -0.09 0.22 0.10 -0.55 8.37 8.05 1t60S1 LEU 210 HA -0.07 0.16 0.88 -0.75 4.35 4.57 1t60S1 LEU 210 HB2 -0.09 0.00 0.02 -0.04 1.64 1.53 1t60S1 LEU 210 HB3 -0.08 -0.04 -0.25 -0.04 1.64 1.24 1t60S1 LEU 210 HG -0.22 0.00 -0.22 -0.04 1.64 1.16 1t60S1 LEU 210 HD13 -0.15 0.03 -0.01 -0.04 0.93 0.76 1t60S1 LEU 210 HD23 -0.20 0.04 -0.22 -0.04 0.89 0.46 1t60S1 LYS 211 H -0.04 0.15 0.11 -0.55 8.42 8.09 1t60S1 LYS 211 HA -0.03 0.20 0.78 -0.75 4.32 4.52 1t60S1 LYS 211 HB2 -0.02 0.01 0.04 -0.04 1.87 1.85 1t60S1 LYS 211 HB3 -0.02 0.02 0.10 -0.04 1.79 1.84 1t60S1 LYS 211 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1t60S1 LYS 211 HG3 -0.03 -0.00 -0.20 -0.04 1.46 1.19 1t60S1 LYS 211 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1t60S1 LYS 211 HD3 -0.02 0.01 0.00 -0.04 1.68 1.64 1t60S1 LYS 211 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.90 1t60S1 LYS 211 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1t60S1 ALA 212 H -0.02 0.17 0.15 -0.55 8.40 8.15 1t60S1 ALA 212 HA -0.02 -0.04 0.42 -0.75 4.34 3.95 1t60S1 ALA 212 HB3 -0.02 0.04 0.13 -0.04 1.41 1.51 1t60S1 GLY 213 H -0.04 0.07 0.21 -0.55 8.43 8.12 1t60S1 GLY 213 HA2 -0.03 0.04 0.38 -0.51 4.01 3.89 1t60S1 GLY 213 HA3 -0.03 0.24 0.85 -0.51 4.01 4.56 1t60S1 GLU 214 H -0.05 0.51 -0.01 -0.55 8.60 8.51 1t60S1 GLU 214 HA -0.05 0.23 0.93 -0.75 4.29 4.65 1t60S1 GLU 214 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.16 1t60S1 GLU 214 HB3 -0.02 0.05 -0.11 -0.04 1.99 1.86 1t60S1 GLU 214 HG2 -0.04 0.44 0.05 -0.04 2.34 2.76 1t60S1 GLU 214 HG3 -0.05 -0.05 -0.17 -0.04 2.34 2.04 1t60S1 LEU 215 H -0.10 0.03 0.06 -0.55 8.37 7.81 1t60S1 LEU 215 HA -0.13 0.09 0.28 -0.75 4.35 3.85 1t60S1 LEU 215 HB2 -0.22 -0.01 -0.03 -0.04 1.64 1.34 1t60S1 LEU 215 HB3 -0.13 0.09 -0.02 -0.04 1.64 1.54 1t60S1 LEU 215 HG -0.04 -0.14 -0.12 -0.04 1.64 1.30 1t60S1 LEU 215 HD13 0.10 0.02 -0.05 -0.04 0.93 0.95 1t60S1 LEU 215 HD23 -0.03 -0.02 -0.31 -0.04 0.89 0.48 1t60S1 ARG 216 H -0.29 0.07 -0.31 -0.55 8.46 7.37 1t60S1 ARG 216 HA -0.58 0.14 0.47 -0.75 4.34 3.62 1t60S1 ARG 216 HB2 -0.18 0.02 -0.05 -0.04 1.90 1.64 1t60S1 ARG 216 HB3 -0.14 0.10 0.07 -0.04 1.80 1.79 1t60S1 ARG 216 HG2 -1.12 0.04 -0.07 -0.04 1.67 0.49 1t60S1 ARG 216 HG3 -0.60 -0.14 -0.07 -0.04 1.67 0.82 1t60S1 ARG 216 HD2 -0.13 0.00 -0.04 -0.04 3.22 3.01 1t60S1 ARG 216 HD3 -0.11 0.06 -0.02 -0.04 3.22 3.11 1t60S1 THR 217 H -0.08 0.42 -0.46 -0.55 8.28 7.61 1t60S1 THR 217 HA -0.04 0.06 0.38 -0.75 4.39 4.03 1t60S1 THR 217 HB 0.01 -0.04 0.07 -0.04 4.32 4.32 1t60S1 THR 217 HG23 -0.02 -0.04 0.07 -0.04 1.22 1.20 1t60S1 HIS 218 H 0.07 0.24 -0.34 -0.55 8.41 7.84 1t60S1 HIS 218 HA -0.02 0.20 0.91 -0.75 4.63 4.96 1t60S1 HIS 218 HB2 -0.04 0.05 0.03 -0.04 3.26 3.25 1t60S1 HIS 218 HB3 -0.01 -0.05 0.20 -0.04 3.20 3.30 1t60S1 HIS 218 HD2 -0.00 0.03 0.03 -0.04 6.97 6.98 1t60S1 HIS 218 HE1 -0.02 -0.02 -0.09 -0.04 7.75 7.57 1t60S1 VAL 219 H -0.05 0.31 -0.32 -0.55 8.24 7.63 1t60S1 VAL 219 HA 0.10 0.23 0.92 -0.75 4.13 4.62 1t60S1 VAL 219 HB -0.15 -0.01 0.10 -0.04 2.12 2.02 1t60S1 VAL 219 HG13 0.18 0.05 -0.10 -0.04 0.97 1.07 1t60S1 VAL 219 HG23 -0.48 0.01 -0.07 -0.04 0.95 0.37 1t60S1 SER 220 H 0.17 0.68 0.17 -0.55 8.46 8.94 1t60S1 SER 220 HA 0.08 0.11 0.31 -0.75 4.49 4.23 1t60S1 SER 220 HB2 0.10 0.15 -0.24 -0.04 3.95 3.92 1t60S1 SER 220 HB3 0.18 0.04 0.08 -0.04 3.93 4.19 1t60S1 ARG 221 H 0.05 0.21 0.35 -0.55 8.46 8.52 1t60S1 ARG 221 HA -0.03 0.25 1.05 -0.75 4.34 4.86 1t60S1 ARG 221 HB2 -0.03 0.19 -0.06 -0.04 1.90 1.96 1t60S1 ARG 221 HB3 -0.10 -0.01 0.09 -0.04 1.80 1.74 1t60S1 ARG 221 HG2 -0.04 0.04 -0.04 -0.04 1.67 1.58 1t60S1 ARG 221 HG3 -0.10 0.02 -0.24 -0.04 1.67 1.32 1t60S1 ARG 221 HD2 -0.23 0.04 -0.18 -0.04 3.22 2.82 1t60S1 ARG 221 HD3 -0.20 -0.04 -0.06 -0.04 3.22 2.88 1t60S1 CYS 222 H -0.02 0.59 0.32 -0.55 8.50 8.84 1t60S1 CYS 222 HA -0.09 0.17 0.94 -0.75 4.58 4.84 1t60S1 CYS 222 HB2 -0.32 0.05 -0.06 -0.04 2.97 2.61 1t60S1 CYS 222 HB3 -0.00 -0.05 -0.26 -0.04 2.97 2.62 1t60S1 GLN 223 H -0.19 0.51 0.32 -0.55 8.47 8.57 1t60S1 GLN 223 HA -0.08 0.16 0.98 -0.75 4.36 4.66 1t60S1 GLN 223 HB2 -0.07 0.04 -0.09 -0.04 2.15 1.99 1t60S1 GLN 223 HB3 -0.11 -0.02 -0.05 -0.04 2.02 1.80 1t60S1 GLN 223 HG2 -0.10 -0.02 -0.23 -0.04 2.40 2.01 1t60S1 GLN 223 HG3 -0.07 0.15 0.09 -0.04 2.39 2.52 1t60S1 GLN 223 HE21 -0.02 -0.13 -0.06 -0.04 6.97 6.71 1t60S1 GLN 223 HE22 -0.05 0.50 -0.00 -0.04 7.69 8.10 1t60S1 VAL 224 H -0.39 0.77 0.39 -0.55 8.24 8.46 1t60S1 VAL 224 HA -0.36 0.25 1.03 -0.75 4.13 4.30 1t60S1 VAL 224 HB -1.63 -0.09 0.18 -0.04 2.12 0.54 1t60S1 VAL 224 HG13 -0.83 0.01 -0.10 -0.04 0.97 0.00 1t60S1 VAL 224 HG23 -0.68 -0.00 -0.08 -0.04 0.95 0.15 1t60S1 CYS 225 H -0.17 0.82 0.40 -0.55 8.50 9.00 1t60S1 CYS 225 HA -0.03 0.23 1.11 -0.75 4.58 5.14 1t60S1 CYS 225 HB2 0.01 -0.06 -0.12 -0.04 2.97 2.76 1t60S1 CYS 225 HB3 0.18 0.03 -0.17 -0.04 2.97 2.97 1t60S1 MET 226 H 0.11 0.72 0.31 -0.55 8.47 9.07 1t60S1 MET 226 HA 0.08 0.28 1.12 -0.75 4.52 5.24 1t60S1 MET 226 HB2 -0.02 -0.02 -0.12 -0.04 2.15 1.95 1t60S1 MET 226 HB3 -0.02 -0.03 0.01 -0.04 2.03 1.95 1t60S1 MET 226 HG2 -0.15 0.11 -0.24 -0.04 2.63 2.30 1t60S1 MET 226 HG3 -0.12 0.16 -0.08 -0.04 2.56 2.48 1t60S1 MET 226 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.01 1t60S1 ARG 227 H -0.65 0.72 0.17 -0.55 8.46 8.15 1t60S1 ARG 227 HA -1.47 0.06 0.51 -0.75 4.34 2.69 1t60S1 ARG 227 HB2 -1.47 0.05 0.13 -0.04 1.90 0.57 1t60S1 ARG 227 HB3 -0.73 -0.06 0.06 -0.04 1.80 1.02 1t60S1 ARG 227 HG2 -2.23 0.00 -0.04 -0.04 1.67 -0.64 1t60S1 ARG 227 HG3 -0.71 -0.05 0.00 -0.04 1.67 0.87 1t60S1 ARG 227 HD2 -0.51 -0.11 -0.05 -0.04 3.22 2.51 1t60S1 ARG 227 HD3 -0.98 0.12 0.23 -0.04 3.22 2.54 1t60S1 ARG 228 H -0.42 0.62 0.33 -0.55 8.46 8.43 1t60S1 ARG 228 HA -0.16 0.13 0.35 -0.75 4.34 3.90 1t60S1 ARG 228 HB2 -0.14 0.08 0.11 -0.04 1.90 1.92 1t60S1 ARG 228 HB3 -0.09 -0.04 0.06 -0.04 1.80 1.68 1t60S1 ARG 228 HG2 -0.07 0.01 -0.07 -0.04 1.67 1.50 1t60S1 ARG 228 HG3 -0.08 0.01 -0.22 -0.04 1.67 1.34 1t60S1 ARG 228 HD2 -0.03 -0.04 -0.12 -0.04 3.22 2.99 1t60S1 ARG 228 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.08