============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 2 0.840 -11.591 134.844 -8.390 -99.200 -91.000 HIS 4 0.900 -3.162 139.214 -10.617 -99.200 -91.000 TRP 5 1.040 -4.967 137.412 -4.875 -99.200 -91.000 TRP6 5 1.020 -3.245 138.187 -3.467 -99.200 -91.000 HIS 29 0.900 -15.650 124.797 0.497 -99.200 -91.000 PHE 37 1.000 -17.222 133.592 -11.081 -99.200 -91.000 PHE 41 1.000 -15.754 136.960 -15.924 -99.200 -91.000 HIS 69 0.900 -7.219 113.702 4.935 -99.200 -91.000 PHE 76 1.000 -16.974 106.844 -6.394 -99.200 -91.000 TRP 77 1.040 -15.643 107.909 -12.775 -99.200 -91.000 TRP6 77 1.020 -14.736 109.764 -13.924 -99.200 -91.000 PHE 82 1.000 -18.602 116.672 5.470 -99.200 -91.000 HIS 154 0.900 -24.315 116.648 3.208 -99.200 -91.000 HIS 161 0.900 -31.248 100.469 6.992 -99.200 -91.000 TRP 167 1.040 -14.535 92.123 5.573 -99.200 -91.000 TRP6 167 1.020 -12.653 91.324 6.759 -99.200 -91.000 PHE 168 1.000 -17.622 86.658 8.402 -99.200 -91.000 PHE 176 1.000 -26.635 91.001 0.336 -99.200 -91.000 TYR 185 0.840 -6.228 97.492 -3.054 -99.200 -91.000 HIS 192 0.900 4.576 102.096 -4.535 -99.200 -91.000 PHE 200 1.000 -0.116 113.281 5.157 -99.200 -91.000 HIS 218 0.900 -9.170 85.624 5.736 -99.200 -91.000 PHE 232 1.000 -21.510 88.185 -12.403 -99.200 -91.000 HIS 237 0.900 -7.349 92.829 -8.173 -99.200 -91.000 TRP 239 1.040 0.819 97.003 -9.611 -99.200 -91.000 TRP6 239 1.020 2.249 95.781 -11.046 -99.200 -91.000 PHE 249 1.000 -12.822 86.411 -7.213 -99.200 -91.000 TYR 254 0.840 -20.196 77.199 -11.596 -99.200 -91.000 HIS 255 0.900 -21.396 80.952 -13.517 -99.200 -91.000 TYR 263 0.840 -6.801 106.055 -18.036 -99.200 -91.000 TYR 274 0.840 -20.329 79.187 -4.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t43A1 GLU 2 HA 0.03 0.23 0.06 -0.75 4.29 3.86 1t43A1 GLU 2 HB2 -1.10 -0.20 0.07 -0.04 2.09 0.81 1t43A1 GLU 2 HB3 -0.23 0.04 0.31 -0.04 1.99 2.08 1t43A1 GLU 2 HG2 0.11 -0.06 0.06 -0.04 2.34 2.41 1t43A1 GLU 2 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.29 1t43A1 TYR 3 H 0.02 0.43 -0.24 -0.55 8.29 7.95 1t43A1 TYR 3 HA 0.28 0.09 0.42 -0.75 4.56 4.60 1t43A1 TYR 3 HB2 0.03 -0.09 0.14 -0.04 3.06 3.10 1t43A1 TYR 3 HB3 0.06 -0.05 -0.10 -0.04 2.98 2.84 1t43A1 TYR 3 HD2 0.07 -0.09 0.07 -0.04 7.15 7.16 1t43A1 TYR 3 HE2 -0.16 0.17 -0.04 -0.04 6.85 6.77 1t43A1 GLN 4 H 0.05 0.65 0.24 -0.55 8.47 8.87 1t43A1 GLN 4 HA 0.08 0.02 0.40 -0.75 4.36 4.11 1t43A1 GLN 4 HB2 0.03 -0.01 0.03 -0.04 2.15 2.16 1t43A1 GLN 4 HB3 0.00 0.07 0.17 -0.04 2.02 2.22 1t43A1 GLN 4 HG2 -0.50 -0.16 0.06 -0.04 2.40 1.76 1t43A1 GLN 4 HG3 0.01 0.03 -0.11 -0.04 2.39 2.28 1t43A1 GLN 4 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1t43A1 GLN 4 HE22 -0.02 0.00 0.00 -0.04 7.69 7.64 1t43A1 HIS 5 H -0.39 0.17 -0.45 -0.55 8.41 7.20 1t43A1 HIS 5 HA -0.15 0.00 0.22 -0.75 4.63 3.95 1t43A1 HIS 5 HB2 -0.81 0.17 -0.15 -0.04 3.26 2.43 1t43A1 HIS 5 HB3 -0.58 -0.01 -0.12 -0.04 3.20 2.44 1t43A1 HIS 5 HD2 -0.10 -0.08 -0.07 -0.04 6.97 6.68 1t43A1 HIS 5 HE1 -0.07 -0.00 0.01 -0.04 7.75 7.65 1t43A1 TRP 6 H 0.04 0.31 -0.39 -0.55 7.97 7.38 1t43A1 TRP 6 HA 0.06 0.03 0.52 -0.75 4.62 4.47 1t43A1 TRP 6 HB2 0.03 0.18 0.17 -0.04 3.23 3.57 1t43A1 TRP 6 HB3 0.01 -0.06 0.03 -0.04 3.23 3.16 1t43A1 TRP 6 HD1 0.10 0.04 0.25 -0.04 7.22 7.57 1t43A1 TRP 6 HE1 0.09 -0.05 0.05 -0.04 10.20 10.25 1t43A1 TRP 6 HE3 0.03 -0.03 0.04 -0.04 7.59 7.60 1t43A1 TRP 6 HZ2 0.05 -0.02 0.00 -0.04 7.44 7.44 1t43A1 TRP 6 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.08 1t43A1 TRP 6 HH2 0.03 -0.03 -0.01 -0.04 7.19 7.13 1t43A1 LEU 7 H 0.20 0.55 -0.11 -0.55 8.37 8.47 1t43A1 LEU 7 HA 0.11 -0.00 0.30 -0.75 4.35 4.00 1t43A1 LEU 7 HB2 0.09 0.22 0.25 -0.04 1.64 2.16 1t43A1 LEU 7 HB3 0.06 -0.10 -0.01 -0.04 1.64 1.55 1t43A1 LEU 7 HG 0.07 0.06 -0.07 -0.04 1.64 1.67 1t43A1 LEU 7 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.85 1t43A1 LEU 7 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 1t43A1 ARG 8 H 0.07 0.55 -0.03 -0.55 8.46 8.50 1t43A1 ARG 8 HA 0.04 -0.11 0.33 -0.75 4.34 3.84 1t43A1 ARG 8 HB2 0.02 -0.03 0.04 -0.04 1.90 1.88 1t43A1 ARG 8 HB3 0.03 -0.02 0.06 -0.04 1.80 1.84 1t43A1 ARG 8 HG2 0.02 0.20 0.01 -0.04 1.67 1.86 1t43A1 ARG 8 HG3 -0.01 0.02 -0.21 -0.04 1.67 1.43 1t43A1 ARG 8 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.11 1t43A1 ARG 8 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 1t43A1 GLU 9 H 0.09 0.38 -0.64 -0.55 8.60 7.88 1t43A1 GLU 9 HA 0.05 -0.02 0.39 -0.75 4.29 3.95 1t43A1 GLU 9 HB2 0.12 0.07 0.18 -0.04 2.09 2.42 1t43A1 GLU 9 HB3 0.23 0.21 0.18 -0.04 1.99 2.57 1t43A1 GLU 9 HG2 0.13 -0.02 -0.09 -0.04 2.34 2.32 1t43A1 GLU 9 HG3 0.10 -0.04 0.06 -0.04 2.34 2.41 1t43A1 ALA 10 H 0.09 0.56 -0.13 -0.55 8.40 8.38 1t43A1 ALA 10 HA 0.05 0.04 0.44 -0.75 4.34 4.11 1t43A1 ALA 10 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 1t43A1 ILE 11 H 0.04 0.40 0.01 -0.55 8.25 8.15 1t43A1 ILE 11 HA 0.02 -0.07 0.20 -0.75 4.18 3.58 1t43A1 ILE 11 HB 0.02 0.12 0.08 -0.04 1.89 2.07 1t43A1 ILE 11 HG12 0.02 -0.11 -0.09 -0.04 1.49 1.27 1t43A1 ILE 11 HG13 0.03 0.08 -0.16 -0.04 1.21 1.11 1t43A1 ILE 11 HG23 0.01 -0.00 -0.31 -0.04 0.93 0.58 1t43A1 ILE 11 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.81 1t43A1 SER 12 H 0.02 0.50 -0.33 -0.55 8.46 8.11 1t43A1 SER 12 HA 0.01 -0.03 0.40 -0.75 4.49 4.11 1t43A1 SER 12 HB2 0.01 -0.04 0.01 -0.04 3.95 3.90 1t43A1 SER 12 HB3 0.01 -0.07 0.09 -0.04 3.93 3.92 1t43A1 GLN 13 H 0.02 0.81 -0.41 -0.55 8.47 8.34 1t43A1 GLN 13 HA 0.01 0.07 0.54 -0.75 4.36 4.23 1t43A1 GLN 13 HB2 0.01 -0.06 0.17 -0.04 2.15 2.23 1t43A1 GLN 13 HB3 0.01 -0.08 -0.01 -0.04 2.02 1.91 1t43A1 GLN 13 HG2 0.03 0.20 0.21 -0.04 2.40 2.79 1t43A1 GLN 13 HG3 0.03 -0.11 0.08 -0.04 2.39 2.35 1t43A1 GLN 13 HE21 0.02 -0.07 -0.03 -0.04 6.97 6.85 1t43A1 GLN 13 HE22 0.02 0.08 -0.05 -0.04 7.69 7.71 1t43A1 LEU 14 H 0.01 0.27 0.01 -0.55 8.37 8.11 1t43A1 LEU 14 HA -0.00 0.10 0.36 -0.75 4.35 4.05 1t43A1 LEU 14 HB2 -0.01 -0.04 -0.10 -0.04 1.64 1.45 1t43A1 LEU 14 HB3 -0.01 -0.00 0.03 -0.04 1.64 1.61 1t43A1 LEU 14 HG 0.00 0.10 -0.08 -0.04 1.64 1.62 1t43A1 LEU 14 HD13 -0.00 -0.04 -0.14 -0.04 0.93 0.71 1t43A1 LEU 14 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 1t43A1 GLN 15 H 0.00 0.16 -1.16 -0.55 8.47 6.92 1t43A1 GLN 15 HA 0.00 -0.04 0.27 -0.75 4.36 3.84 1t43A1 GLN 15 HB2 0.00 -0.08 0.04 -0.04 2.15 2.07 1t43A1 GLN 15 HB3 0.00 0.15 -0.01 -0.04 2.02 2.12 1t43A1 GLN 15 HG2 0.00 0.19 0.09 -0.04 2.40 2.64 1t43A1 GLN 15 HG3 0.00 -0.12 0.09 -0.04 2.39 2.31 1t43A1 GLN 15 HE21 0.00 -0.04 -0.00 -0.04 6.97 6.89 1t43A1 GLN 15 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1t43A1 ALA 16 H 0.00 0.12 -0.07 -0.55 8.40 7.91 1t43A1 ALA 16 HA -0.00 0.14 0.53 -0.75 4.34 4.26 1t43A1 ALA 16 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 1t43A1 SER 17 H -0.00 0.02 -0.10 -0.55 8.46 7.83 1t43A1 SER 17 HA -0.00 -0.02 0.36 -0.75 4.49 4.07 1t43A1 SER 17 HB2 -0.02 -0.11 0.14 -0.04 3.95 3.92 1t43A1 SER 17 HB3 -0.03 0.04 0.04 -0.04 3.93 3.94 1t43A1 GLU 18 H -0.02 0.18 -0.06 -0.55 8.60 8.16 1t43A1 GLU 18 HA -0.02 0.15 0.82 -0.75 4.29 4.49 1t43A1 GLU 18 HB2 -0.04 0.03 -0.05 -0.04 2.09 1.98 1t43A1 GLU 18 HB3 -0.03 -0.13 0.12 -0.04 1.99 1.91 1t43A1 GLU 18 HG2 -0.03 0.18 0.16 -0.04 2.34 2.61 1t43A1 GLU 18 HG3 -0.05 -0.01 -0.00 -0.04 2.34 2.23 1t43A1 SER 19 H -0.02 0.09 0.10 -0.55 8.46 8.08 1t43A1 SER 19 HA -0.01 0.39 1.01 -0.75 4.49 5.13 1t43A1 SER 19 HB2 -0.01 -0.10 0.18 -0.04 3.95 3.98 1t43A1 SER 19 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1t43A1 PRO 20 HA -0.01 0.01 0.10 -0.51 4.44 4.03 1t43A1 PRO 20 HB2 0.00 -0.10 0.07 -0.04 2.28 2.21 1t43A1 PRO 20 HB3 0.00 -0.02 -0.14 -0.04 2.02 1.82 1t43A1 PRO 20 HG2 0.00 0.03 -0.09 -0.04 2.03 1.93 1t43A1 PRO 20 HG3 -0.00 0.06 -0.88 -0.04 2.03 1.17 1t43A1 PRO 20 HD2 -0.00 0.10 0.26 -0.04 3.68 4.00 1t43A1 PRO 20 HD3 -0.01 0.57 -0.17 -0.04 3.65 3.99 1t43A1 ARG 21 H 0.00 0.20 0.05 -0.55 8.46 8.16 1t43A1 ARG 21 HA 0.01 0.01 0.31 -0.75 4.34 3.92 1t43A1 ARG 21 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 1t43A1 ARG 21 HB3 0.01 -0.02 0.12 -0.04 1.80 1.86 1t43A1 ARG 21 HG2 0.01 0.04 -0.05 -0.04 1.67 1.63 1t43A1 ARG 21 HG3 0.01 -0.01 -0.39 -0.04 1.67 1.24 1t43A1 ARG 21 HD2 0.02 -0.06 -0.03 -0.04 3.22 3.12 1t43A1 ARG 21 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 1t43A1 ARG 22 H -0.00 0.18 -0.08 -0.55 8.46 8.01 1t43A1 ARG 22 HA 0.01 -0.01 0.34 -0.75 4.34 3.92 1t43A1 ARG 22 HB2 -0.00 0.03 0.11 -0.04 1.90 2.00 1t43A1 ARG 22 HB3 -0.01 0.06 -0.02 -0.04 1.80 1.79 1t43A1 ARG 22 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1t43A1 ARG 22 HG3 0.01 -0.00 0.03 -0.04 1.67 1.66 1t43A1 ARG 22 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 1t43A1 ARG 22 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1t43A1 ASP 23 H -0.01 0.22 -0.30 -0.55 8.40 7.77 1t43A1 ASP 23 HA -0.02 -0.02 0.25 -0.75 4.63 4.09 1t43A1 ASP 23 HB2 -0.01 0.18 0.11 -0.04 2.71 2.95 1t43A1 ASP 23 HB3 -0.02 0.02 -0.05 -0.04 2.70 2.61 1t43A1 ALA 24 H -0.00 0.25 -0.13 -0.55 8.40 7.97 1t43A1 ALA 24 HA -0.00 0.03 0.28 -0.75 4.34 3.89 1t43A1 ALA 24 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 1t43A1 GLU 25 H 0.01 0.65 -0.06 -0.55 8.60 8.64 1t43A1 GLU 25 HA -0.00 -0.02 0.33 -0.75 4.29 3.84 1t43A1 GLU 25 HB2 0.01 0.10 0.18 -0.04 2.09 2.33 1t43A1 GLU 25 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.92 1t43A1 GLU 25 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 1t43A1 GLU 25 HG3 0.02 0.02 -0.04 -0.04 2.34 2.30 1t43A1 ILE 26 H -0.00 0.59 0.05 -0.55 8.25 8.34 1t43A1 ILE 26 HA 0.00 -0.02 0.37 -0.75 4.18 3.79 1t43A1 ILE 26 HB -0.01 0.09 -0.03 -0.04 1.89 1.89 1t43A1 ILE 26 HG12 -0.00 0.35 0.11 -0.04 1.49 1.90 1t43A1 ILE 26 HG13 -0.00 -0.05 -0.04 -0.04 1.21 1.09 1t43A1 ILE 26 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.83 1t43A1 ILE 26 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.79 1t43A1 LEU 27 H -0.01 0.72 -0.24 -0.55 8.37 8.29 1t43A1 LEU 27 HA -0.01 0.01 0.39 -0.75 4.35 3.99 1t43A1 LEU 27 HB2 -0.02 0.06 -0.08 -0.04 1.64 1.57 1t43A1 LEU 27 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.64 1t43A1 LEU 27 HG -0.01 -0.02 0.04 -0.04 1.64 1.60 1t43A1 LEU 27 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1t43A1 LEU 27 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 1t43A1 LEU 28 H -0.03 0.64 -0.12 -0.55 8.37 8.32 1t43A1 LEU 28 HA -0.06 0.11 0.95 -0.75 4.35 4.59 1t43A1 LEU 28 HB2 -0.09 0.03 0.02 -0.04 1.64 1.55 1t43A1 LEU 28 HB3 -0.14 -0.11 0.14 -0.04 1.64 1.49 1t43A1 LEU 28 HG -0.02 0.16 -0.08 -0.04 1.64 1.66 1t43A1 LEU 28 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1t43A1 LEU 28 HD23 -0.04 0.01 -0.27 -0.04 0.89 0.54 1t43A1 GLU 29 H -0.02 0.31 -0.10 -0.55 8.60 8.24 1t43A1 GLU 29 HA -0.07 -0.08 0.50 -0.75 4.29 3.89 1t43A1 GLU 29 HB2 -0.00 0.10 -0.14 -0.04 2.09 2.00 1t43A1 GLU 29 HB3 0.01 0.09 0.08 -0.04 1.99 2.13 1t43A1 GLU 29 HG2 0.02 0.07 -0.10 -0.04 2.34 2.29 1t43A1 GLU 29 HG3 0.01 -0.01 -0.21 -0.04 2.34 2.08 1t43A1 HIS 30 H 0.04 0.07 -0.64 -0.55 8.41 7.34 1t43A1 HIS 30 HA -0.04 0.25 0.83 -0.75 4.63 4.91 1t43A1 HIS 30 HB2 -0.04 -0.01 -0.06 -0.04 3.26 3.11 1t43A1 HIS 30 HB3 -0.05 0.05 -0.03 -0.04 3.20 3.13 1t43A1 HIS 30 HD2 -0.04 -0.00 -0.07 -0.04 6.97 6.81 1t43A1 HIS 30 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.65 1t43A1 VAL 31 H -0.07 0.01 -0.19 -0.55 8.24 7.44 1t43A1 VAL 31 HA -0.17 0.11 0.34 -0.75 4.13 3.66 1t43A1 VAL 31 HB -0.15 -0.21 0.29 -0.04 2.12 2.01 1t43A1 VAL 31 HG13 -0.12 0.02 -0.06 -0.04 0.97 0.77 1t43A1 VAL 31 HG23 -0.08 -0.01 0.20 -0.04 0.95 1.02 1t43A1 THR 32 H -0.17 0.19 0.14 -0.55 8.28 7.88 1t43A1 THR 32 HA -0.11 0.09 0.59 -0.75 4.39 4.21 1t43A1 THR 32 HB -0.15 0.00 -0.02 -0.04 4.32 4.12 1t43A1 THR 32 HG23 -0.06 0.00 0.05 -0.04 1.22 1.18 1t43A1 GLY 33 H -0.16 -0.20 -0.26 -0.55 8.43 7.25 1t43A1 GLY 33 HA2 -0.12 -0.14 0.03 -0.51 4.01 3.27 1t43A1 GLY 33 HA3 -0.10 0.03 -0.74 -0.51 4.01 2.69 1t43A1 ARG 34 H -0.10 -0.07 0.13 -0.55 8.46 7.86 1t43A1 ARG 34 HA 0.00 0.24 0.54 -0.75 4.34 4.37 1t43A1 ARG 34 HB2 -0.31 -0.13 0.10 -0.04 1.90 1.52 1t43A1 ARG 34 HB3 0.14 -0.04 -0.05 -0.04 1.80 1.80 1t43A1 ARG 34 HG2 -0.20 0.01 -0.31 -0.04 1.67 1.13 1t43A1 ARG 34 HG3 -0.48 -0.07 -0.08 -0.04 1.67 1.00 1t43A1 ARG 34 HD2 0.08 -0.09 -0.04 -0.04 3.22 3.13 1t43A1 ARG 34 HD3 -0.02 0.19 -0.11 -0.04 3.22 3.24 1t43A1 GLY 35 H 0.04 0.41 0.35 -0.55 8.43 8.68 1t43A1 GLY 35 HA2 0.08 0.20 0.40 -0.51 4.01 4.18 1t43A1 GLY 35 HA3 0.16 0.02 0.40 -0.51 4.01 4.08 1t43A1 ARG 36 H 0.08 0.00 0.20 -0.55 8.46 8.20 1t43A1 ARG 36 HA 0.07 0.20 0.74 -0.75 4.34 4.60 1t43A1 ARG 36 HB2 0.05 0.03 0.02 -0.04 1.90 1.95 1t43A1 ARG 36 HB3 0.05 0.08 0.01 -0.04 1.80 1.90 1t43A1 ARG 36 HG2 0.06 0.01 -0.04 -0.04 1.67 1.65 1t43A1 ARG 36 HG3 0.04 0.08 -0.01 -0.04 1.67 1.74 1t43A1 ARG 36 HD2 0.05 0.13 0.04 -0.04 3.22 3.39 1t43A1 ARG 36 HD3 0.07 0.00 0.27 -0.04 3.22 3.51 1t43A1 THR 37 H 0.10 0.06 0.11 -0.55 8.28 8.01 1t43A1 THR 37 HA 0.07 0.13 0.38 -0.75 4.39 4.23 1t43A1 THR 37 HB 0.08 0.01 0.05 -0.04 4.32 4.43 1t43A1 THR 37 HG23 0.03 0.03 -0.02 -0.04 1.22 1.23 1t43A1 PHE 38 H 0.28 -0.02 -0.59 -0.55 8.34 7.47 1t43A1 PHE 38 HA 0.16 0.12 0.38 -0.75 4.62 4.53 1t43A1 PHE 38 HB2 0.10 0.02 -0.05 -0.04 3.15 3.18 1t43A1 PHE 38 HB3 0.14 -0.06 0.03 -0.04 3.06 3.13 1t43A1 PHE 38 HD2 0.16 0.01 -0.28 -0.04 7.28 7.13 1t43A1 PHE 38 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.30 1t43A1 PHE 38 HZ -0.09 0.00 -0.03 -0.04 7.32 7.17 1t43A1 ILE 39 H 0.32 0.19 -0.15 -0.55 8.25 8.05 1t43A1 ILE 39 HA 0.45 0.20 0.28 -0.75 4.18 4.34 1t43A1 ILE 39 HB 0.13 0.09 0.07 -0.04 1.89 2.14 1t43A1 ILE 39 HG12 0.01 0.00 0.09 -0.04 1.49 1.55 1t43A1 ILE 39 HG13 0.10 0.00 0.22 -0.04 1.21 1.49 1t43A1 ILE 39 HG23 0.15 -0.01 -0.08 -0.04 0.93 0.95 1t43A1 ILE 39 HD13 -0.03 -0.05 0.07 -0.04 0.88 0.83 1t43A1 LEU 40 H 0.16 0.31 -0.67 -0.55 8.37 7.61 1t43A1 LEU 40 HA 0.07 0.00 0.42 -0.75 4.35 4.08 1t43A1 LEU 40 HB2 0.05 0.03 0.06 -0.04 1.64 1.75 1t43A1 LEU 40 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.57 1t43A1 LEU 40 HG 0.07 0.41 -0.01 -0.04 1.64 2.08 1t43A1 LEU 40 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1t43A1 LEU 40 HD23 0.05 -0.04 -0.11 -0.04 0.89 0.76 1t43A1 ALA 41 H 0.08 0.42 -0.13 -0.55 8.40 8.23 1t43A1 ALA 41 HA -0.19 -0.05 0.40 -0.75 4.34 3.76 1t43A1 ALA 41 HB3 -0.09 -0.04 0.16 -0.04 1.41 1.40 1t43A1 PHE 42 H 0.35 1.11 -0.13 -0.55 8.34 9.11 1t43A1 PHE 42 HA -0.00 0.17 0.87 -0.75 4.62 4.90 1t43A1 PHE 42 HB2 0.37 0.02 0.12 -0.04 3.15 3.62 1t43A1 PHE 42 HB3 -0.00 -0.21 0.16 -0.04 3.06 2.97 1t43A1 PHE 42 HD2 -0.14 -0.04 -0.00 -0.04 7.28 7.05 1t43A1 PHE 42 HE2 -0.11 -0.00 -0.03 -0.04 7.38 7.20 1t43A1 PHE 42 HZ -0.07 0.00 -0.02 -0.04 7.32 7.18 1t43A1 GLY 43 H 0.04 0.33 -0.15 -0.55 8.43 8.10 1t43A1 GLY 43 HA2 0.30 0.20 0.77 -0.51 4.01 4.77 1t43A1 GLY 43 HA3 0.18 0.05 0.46 -0.51 4.01 4.18 1t43A1 GLU 44 H -0.02 -0.08 -0.46 -0.55 8.60 7.49 1t43A1 GLU 44 HA -0.07 0.11 0.61 -0.75 4.29 4.18 1t43A1 GLU 44 HB2 0.08 0.01 0.07 -0.04 2.09 2.21 1t43A1 GLU 44 HB3 0.04 0.04 0.07 -0.04 1.99 2.10 1t43A1 GLU 44 HG2 0.03 0.05 0.10 -0.04 2.34 2.48 1t43A1 GLU 44 HG3 0.24 -0.13 0.25 -0.04 2.34 2.67 1t43A1 THR 45 H -0.29 -0.02 -0.05 -0.55 8.28 7.37 1t43A1 THR 45 HA -0.10 0.02 0.26 -0.75 4.39 3.82 1t43A1 THR 45 HB -1.27 0.01 0.00 -0.04 4.32 3.03 1t43A1 THR 45 HG23 0.03 0.07 -0.27 -0.04 1.22 1.01 1t43A1 GLN 46 H 0.08 0.04 0.05 -0.55 8.47 8.09 1t43A1 GLN 46 HA 0.40 0.14 0.13 -0.75 4.36 4.27 1t43A1 GLN 46 HB2 0.13 -0.07 0.04 -0.04 2.15 2.21 1t43A1 GLN 46 HB3 0.17 -0.15 0.17 -0.04 2.02 2.17 1t43A1 GLN 46 HG2 0.21 0.05 -0.01 -0.04 2.40 2.61 1t43A1 GLN 46 HG3 0.18 -0.04 0.03 -0.04 2.39 2.52 1t43A1 GLN 46 HE21 0.65 -0.02 0.03 -0.04 6.97 7.60 1t43A1 GLN 46 HE22 0.27 -0.07 0.02 -0.04 7.69 7.88 1t43A1 LEU 47 H 0.05 0.28 0.12 -0.55 8.37 8.28 1t43A1 LEU 47 HA -0.01 0.09 0.58 -0.75 4.35 4.25 1t43A1 LEU 47 HB2 -0.26 0.06 -0.09 -0.04 1.64 1.30 1t43A1 LEU 47 HB3 -0.15 -0.03 0.05 -0.04 1.64 1.46 1t43A1 LEU 47 HG 0.04 -0.13 -0.47 -0.04 1.64 1.04 1t43A1 LEU 47 HD13 -0.30 0.01 -0.05 -0.04 0.93 0.56 1t43A1 LEU 47 HD23 -0.38 0.06 -0.11 -0.04 0.89 0.42 1t43A1 THR 48 H -0.07 0.14 0.10 -0.55 8.28 7.90 1t43A1 THR 48 HA -0.05 0.10 0.43 -0.75 4.39 4.12 1t43A1 THR 48 HB -0.07 -0.12 0.03 -0.04 4.32 4.11 1t43A1 THR 48 HG23 -0.04 -0.01 0.09 -0.04 1.22 1.22 1t43A1 ASP 49 H -0.07 0.16 0.18 -0.55 8.40 8.12 1t43A1 ASP 49 HA -0.18 0.18 0.36 -0.75 4.63 4.24 1t43A1 ASP 49 HB2 -0.06 0.06 0.18 -0.04 2.71 2.86 1t43A1 ASP 49 HB3 -0.06 -0.07 0.17 -0.04 2.70 2.70 1t43A1 GLU 50 H -0.06 0.15 0.05 -0.55 8.60 8.19 1t43A1 GLU 50 HA -0.06 0.07 0.43 -0.75 4.29 3.97 1t43A1 GLU 50 HB2 -0.05 -0.03 0.15 -0.04 2.09 2.13 1t43A1 GLU 50 HB3 -0.05 0.09 -0.03 -0.04 1.99 1.96 1t43A1 GLU 50 HG2 -0.04 -0.00 0.06 -0.04 2.34 2.32 1t43A1 GLU 50 HG3 -0.03 0.05 0.03 -0.04 2.34 2.34 1t43A1 GLN 51 H -0.08 -0.02 -0.35 -0.55 8.47 7.47 1t43A1 GLN 51 HA -0.09 0.06 0.23 -0.75 4.36 3.81 1t43A1 GLN 51 HB2 -0.08 -0.08 0.03 -0.04 2.15 1.98 1t43A1 GLN 51 HB3 -0.12 0.42 0.01 -0.04 2.02 2.28 1t43A1 GLN 51 HG2 -0.14 0.03 -0.12 -0.04 2.40 2.13 1t43A1 GLN 51 HG3 -0.11 0.08 -0.04 -0.04 2.39 2.28 1t43A1 GLN 51 HE21 -0.07 0.04 0.05 -0.04 6.97 6.95 1t43A1 GLN 51 HE22 -0.09 0.15 -0.06 -0.04 7.69 7.65 1t43A1 CYS 52 H -0.18 0.29 -0.57 -0.55 8.50 7.50 1t43A1 CYS 52 HA -0.23 -0.00 0.48 -0.75 4.58 4.07 1t43A1 CYS 52 HB2 -0.47 0.03 -0.02 -0.04 2.97 2.46 1t43A1 CYS 52 HB3 -0.35 0.04 0.19 -0.04 2.97 2.81 1t43A1 GLN 53 H -0.14 0.78 0.28 -0.55 8.47 8.85 1t43A1 GLN 53 HA -0.08 -0.03 0.42 -0.75 4.36 3.91 1t43A1 GLN 53 HB2 -0.06 -0.03 0.09 -0.04 2.15 2.11 1t43A1 GLN 53 HB3 -0.07 -0.01 0.23 -0.04 2.02 2.12 1t43A1 GLN 53 HG2 -0.04 -0.05 -0.03 -0.04 2.40 2.25 1t43A1 GLN 53 HG3 -0.04 0.06 -0.27 -0.04 2.39 2.09 1t43A1 GLN 53 HE21 -0.02 0.02 -0.16 -0.04 6.97 6.77 1t43A1 GLN 53 HE22 -0.02 0.01 -0.33 -0.04 7.69 7.30 1t43A1 GLN 54 H -0.07 0.58 -0.11 -0.55 8.47 8.32 1t43A1 GLN 54 HA -0.03 -0.02 0.32 -0.75 4.36 3.87 1t43A1 GLN 54 HB2 -0.06 0.14 0.02 -0.04 2.15 2.21 1t43A1 GLN 54 HB3 -0.03 0.00 0.00 -0.04 2.02 1.95 1t43A1 GLN 54 HG2 -0.03 -0.05 -0.00 -0.04 2.40 2.27 1t43A1 GLN 54 HG3 -0.05 0.12 -0.09 -0.04 2.39 2.33 1t43A1 GLN 54 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.88 1t43A1 GLN 54 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1t43A1 LEU 55 H -0.08 0.38 -0.23 -0.55 8.37 7.90 1t43A1 LEU 55 HA -0.03 0.00 0.54 -0.75 4.35 4.11 1t43A1 LEU 55 HB2 -0.07 0.05 0.13 -0.04 1.64 1.70 1t43A1 LEU 55 HB3 -0.05 -0.05 0.06 -0.04 1.64 1.57 1t43A1 LEU 55 HG -0.11 0.29 0.32 -0.04 1.64 2.10 1t43A1 LEU 55 HD13 -0.12 -0.05 0.08 -0.04 0.93 0.81 1t43A1 LEU 55 HD23 -0.06 -0.03 0.05 -0.04 0.89 0.82 1t43A1 ASP 56 H -0.06 0.52 0.05 -0.55 8.40 8.36 1t43A1 ASP 56 HA 0.00 -0.05 0.38 -0.75 4.63 4.20 1t43A1 ASP 56 HB2 -0.04 0.12 0.20 -0.04 2.71 2.95 1t43A1 ASP 56 HB3 -0.00 -0.07 0.10 -0.04 2.70 2.69 1t43A1 ALA 57 H -0.02 0.40 -0.98 -0.55 8.40 7.25 1t43A1 ALA 57 HA -0.00 0.12 0.94 -0.75 4.34 4.64 1t43A1 ALA 57 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1t43A1 LEU 58 H -0.02 0.55 0.33 -0.55 8.37 8.69 1t43A1 LEU 58 HA -0.01 -0.01 0.35 -0.75 4.35 3.93 1t43A1 LEU 58 HB2 -0.01 0.03 0.08 -0.04 1.64 1.69 1t43A1 LEU 58 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.65 1t43A1 LEU 58 HG -0.02 0.02 -0.08 -0.04 1.64 1.52 1t43A1 LEU 58 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 1t43A1 LEU 58 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.81 1t43A1 LEU 59 H -0.01 0.44 -0.66 -0.55 8.37 7.59 1t43A1 LEU 59 HA -0.01 -0.02 0.26 -0.75 4.35 3.82 1t43A1 LEU 59 HB2 0.00 0.06 -0.00 -0.04 1.64 1.66 1t43A1 LEU 59 HB3 0.01 0.12 0.03 -0.04 1.64 1.76 1t43A1 LEU 59 HG 0.01 -0.02 -0.25 -0.04 1.64 1.34 1t43A1 LEU 59 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1t43A1 LEU 59 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1t43A1 THR 60 H 0.00 0.30 -0.03 -0.55 8.28 8.00 1t43A1 THR 60 HA 0.01 -0.00 0.34 -0.75 4.39 3.98 1t43A1 THR 60 HB 0.01 0.11 0.14 -0.04 4.32 4.53 1t43A1 THR 60 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 1t43A1 ARG 61 H 0.00 0.33 -0.38 -0.55 8.46 7.87 1t43A1 ARG 61 HA 0.02 -0.05 0.36 -0.75 4.34 3.92 1t43A1 ARG 61 HB2 -0.01 0.42 0.21 -0.04 1.90 2.49 1t43A1 ARG 61 HB3 -0.00 -0.05 0.02 -0.04 1.80 1.72 1t43A1 ARG 61 HG2 0.02 -0.06 0.04 -0.04 1.67 1.62 1t43A1 ARG 61 HG3 0.01 0.08 0.02 -0.04 1.67 1.74 1t43A1 ARG 61 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 1t43A1 ARG 61 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 1t43A1 ARG 62 H -0.03 0.55 0.03 -0.55 8.46 8.46 1t43A1 ARG 62 HA -0.11 0.15 0.31 -0.75 4.34 3.94 1t43A1 ARG 62 HB2 -0.06 -0.04 0.03 -0.04 1.90 1.79 1t43A1 ARG 62 HB3 -0.04 0.06 0.04 -0.04 1.80 1.82 1t43A1 ARG 62 HG2 -0.05 -0.13 -0.08 -0.04 1.67 1.37 1t43A1 ARG 62 HG3 -0.06 -0.00 -0.17 -0.04 1.67 1.40 1t43A1 ARG 62 HD2 -0.15 0.21 -0.07 -0.04 3.22 3.17 1t43A1 ARG 62 HD3 -0.11 -0.07 -0.04 -0.04 3.22 2.96 1t43A1 ARG 63 H -0.01 0.49 -0.48 -0.55 8.46 7.90 1t43A1 ARG 63 HA -0.01 -0.06 0.31 -0.75 4.34 3.83 1t43A1 ARG 63 HB2 0.00 -0.09 -0.16 -0.04 1.90 1.62 1t43A1 ARG 63 HB3 0.01 0.07 0.22 -0.04 1.80 2.06 1t43A1 ARG 63 HG2 0.01 0.02 -0.25 -0.04 1.67 1.41 1t43A1 ARG 63 HG3 0.00 -0.00 -0.09 -0.04 1.67 1.54 1t43A1 ARG 63 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.07 1t43A1 ARG 63 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.15 1t43A1 ASP 64 H 0.02 0.55 0.11 -0.55 8.40 8.53 1t43A1 ASP 64 HA 0.04 -0.04 0.40 -0.75 4.63 4.28 1t43A1 ASP 64 HB2 0.08 0.05 0.18 -0.04 2.71 2.98 1t43A1 ASP 64 HB3 0.11 -0.04 0.03 -0.04 2.70 2.76 1t43A1 GLY 65 H -0.04 0.20 -0.24 -0.55 8.43 7.81 1t43A1 GLY 65 HA2 -0.12 0.11 0.15 -0.51 4.01 3.64 1t43A1 GLY 65 HA3 -0.03 0.03 0.42 -0.51 4.01 3.92 1t43A1 GLU 66 H -0.19 0.21 0.08 -0.55 8.60 8.16 1t43A1 GLU 66 HA -1.05 0.06 0.29 -0.75 4.29 2.84 1t43A1 GLU 66 HB2 -0.09 0.01 -0.27 -0.04 2.09 1.70 1t43A1 GLU 66 HB3 -0.08 0.01 -0.13 -0.04 1.99 1.75 1t43A1 GLU 66 HG2 0.19 0.02 0.00 -0.04 2.34 2.51 1t43A1 GLU 66 HG3 0.18 -0.01 0.03 -0.04 2.34 2.50 1t43A1 PRO 67 HA -0.29 0.04 0.51 -0.51 4.44 4.18 1t43A1 PRO 67 HB2 -0.79 -0.11 0.08 -0.04 2.28 1.42 1t43A1 PRO 67 HB3 -0.32 -0.04 0.10 -0.04 2.02 1.72 1t43A1 PRO 67 HG2 -0.62 0.07 0.07 -0.04 2.03 1.52 1t43A1 PRO 67 HG3 -0.43 0.06 0.15 -0.04 2.03 1.77 1t43A1 PRO 67 HD2 -0.70 0.07 0.18 -0.04 3.68 3.18 1t43A1 PRO 67 HD3 -1.42 0.25 0.14 -0.04 3.65 2.57 1t43A1 ILE 68 H -0.13 0.15 0.19 -0.55 8.25 7.91 1t43A1 ILE 68 HA -0.07 0.15 0.40 -0.75 4.18 3.90 1t43A1 ILE 68 HB -0.06 0.06 0.12 -0.04 1.89 1.96 1t43A1 ILE 68 HG12 -0.05 0.01 -0.34 -0.04 1.49 1.08 1t43A1 ILE 68 HG13 -0.04 0.05 -0.04 -0.04 1.21 1.14 1t43A1 ILE 68 HG23 -0.06 -0.01 0.09 -0.04 0.93 0.91 1t43A1 ILE 68 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.73 1t43A1 ALA 69 H -0.06 0.07 -0.09 -0.55 8.40 7.77 1t43A1 ALA 69 HA -0.04 0.16 0.34 -0.75 4.34 4.04 1t43A1 ALA 69 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 1t43A1 HIS 70 H 0.05 0.01 -0.57 -0.55 8.41 7.36 1t43A1 HIS 70 HA -0.05 -0.01 0.26 -0.75 4.63 4.08 1t43A1 HIS 70 HB2 -0.07 0.42 0.09 -0.04 3.26 3.66 1t43A1 HIS 70 HB3 -0.03 0.02 -0.13 -0.04 3.20 3.02 1t43A1 HIS 70 HD2 0.06 0.01 0.01 -0.04 6.97 7.00 1t43A1 HIS 70 HE1 0.02 -0.02 -0.10 -0.04 7.75 7.60 1t43A1 LEU 71 H 0.04 0.42 -0.10 -0.55 8.37 8.18 1t43A1 LEU 71 HA 0.00 -0.02 0.37 -0.75 4.35 3.95 1t43A1 LEU 71 HB2 -0.03 0.09 0.17 -0.04 1.64 1.84 1t43A1 LEU 71 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 1t43A1 LEU 71 HG 0.01 -0.01 -0.03 -0.04 1.64 1.56 1t43A1 LEU 71 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 1t43A1 LEU 71 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 1t43A1 THR 72 H -0.06 0.56 -0.13 -0.55 8.28 8.10 1t43A1 THR 72 HA -0.15 0.04 0.46 -0.75 4.39 3.98 1t43A1 THR 72 HB -0.10 -0.00 0.09 -0.04 4.32 4.27 1t43A1 THR 72 HG23 -0.25 -0.09 -0.20 -0.04 1.22 0.64 1t43A1 GLY 73 H -0.11 0.85 -0.05 -0.55 8.43 8.58 1t43A1 GLY 73 HA2 -0.19 0.02 0.36 -0.51 4.01 3.69 1t43A1 GLY 73 HA3 -0.33 0.09 0.60 -0.51 4.01 3.86 1t43A1 VAL 74 H -0.20 0.20 -0.12 -0.55 8.24 7.58 1t43A1 VAL 74 HA -0.19 0.14 0.77 -0.75 4.13 4.10 1t43A1 VAL 74 HB -0.17 -0.03 -0.20 -0.04 2.12 1.68 1t43A1 VAL 74 HG13 -0.01 -0.06 -0.31 -0.04 0.97 0.55 1t43A1 VAL 74 HG23 -0.46 0.05 -0.35 -0.04 0.95 0.15 1t43A1 ARG 75 H 0.01 0.39 0.14 -0.55 8.46 8.44 1t43A1 ARG 75 HA 0.01 0.03 0.50 -0.75 4.34 4.11 1t43A1 ARG 75 HB2 0.01 0.03 -0.18 -0.04 1.90 1.71 1t43A1 ARG 75 HB3 0.04 0.02 -0.08 -0.04 1.80 1.73 1t43A1 ARG 75 HG2 0.05 -0.03 -0.17 -0.04 1.67 1.47 1t43A1 ARG 75 HG3 0.10 0.12 -0.59 -0.04 1.67 1.26 1t43A1 ARG 75 HD2 0.02 -0.05 0.04 -0.04 3.22 3.19 1t43A1 ARG 75 HD3 0.01 -0.11 -0.05 -0.04 3.22 3.03 1t43A1 GLU 76 H 0.05 0.10 -0.01 -0.55 8.60 8.20 1t43A1 GLU 76 HA 0.10 0.44 0.58 -0.75 4.29 4.65 1t43A1 GLU 76 HB2 0.10 0.17 -0.14 -0.04 2.09 2.19 1t43A1 GLU 76 HB3 0.06 -0.04 -0.05 -0.04 1.99 1.92 1t43A1 GLU 76 HG2 0.05 -0.10 0.06 -0.04 2.34 2.32 1t43A1 GLU 76 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 1t43A1 PHE 77 H 0.25 0.50 0.28 -0.55 8.34 8.82 1t43A1 PHE 77 HA 0.08 0.10 0.51 -0.75 4.62 4.56 1t43A1 PHE 77 HB2 0.07 0.03 0.06 -0.04 3.15 3.27 1t43A1 PHE 77 HB3 0.09 -0.06 0.07 -0.04 3.06 3.13 1t43A1 PHE 77 HD2 0.08 0.09 0.03 -0.04 7.28 7.44 1t43A1 PHE 77 HE2 0.07 0.14 -0.06 -0.04 7.38 7.49 1t43A1 PHE 77 HZ 0.11 0.05 -0.02 -0.04 7.32 7.42 1t43A1 TRP 78 H 0.06 0.12 0.02 -0.55 7.97 7.62 1t43A1 TRP 78 HA -0.14 0.03 0.24 -0.75 4.62 3.99 1t43A1 TRP 78 HB2 -0.63 0.01 0.12 -0.04 3.23 2.69 1t43A1 TRP 78 HB3 -0.54 0.03 0.01 -0.04 3.23 2.69 1t43A1 TRP 78 HD1 -0.14 0.04 0.01 -0.04 7.22 7.09 1t43A1 TRP 78 HE1 -0.05 -0.03 -0.04 -0.04 10.20 10.04 1t43A1 TRP 78 HE3 -0.08 0.07 0.06 -0.04 7.59 7.60 1t43A1 TRP 78 HZ2 -0.05 -0.01 -0.04 -0.04 7.44 7.30 1t43A1 TRP 78 HZ3 -0.06 -0.00 -0.01 -0.04 7.13 7.02 1t43A1 TRP 78 HH2 -0.07 -0.01 -0.02 -0.04 7.19 7.05 1t43A1 SER 79 H -0.20 -0.23 -0.55 -0.55 8.46 6.93 1t43A1 SER 79 HA -0.08 0.29 1.28 -0.75 4.49 5.22 1t43A1 SER 79 HB2 -0.10 0.01 -0.06 -0.04 3.95 3.75 1t43A1 SER 79 HB3 -0.23 -0.04 -0.17 -0.04 3.93 3.45 1t43A1 LEU 80 H 0.07 -0.16 0.05 -0.55 8.37 7.78 1t43A1 LEU 80 HA 0.05 0.30 0.92 -0.75 4.35 4.87 1t43A1 LEU 80 HB2 0.14 -0.13 -0.02 -0.04 1.64 1.58 1t43A1 LEU 80 HB3 0.10 0.17 0.00 -0.04 1.64 1.86 1t43A1 LEU 80 HG 0.02 -0.09 -0.33 -0.04 1.64 1.20 1t43A1 LEU 80 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 1t43A1 LEU 80 HD23 0.04 0.03 -0.02 -0.04 0.89 0.90 1t43A1 PRO 81 HA 0.07 0.03 0.47 -0.51 4.44 4.50 1t43A1 PRO 81 HB2 0.07 0.02 -0.02 -0.04 2.28 2.30 1t43A1 PRO 81 HB3 0.04 0.03 0.02 -0.04 2.02 2.08 1t43A1 PRO 81 HG2 0.09 0.01 0.20 -0.04 2.03 2.29 1t43A1 PRO 81 HG3 0.04 0.07 0.07 -0.04 2.03 2.17 1t43A1 PRO 81 HD2 0.07 0.09 0.21 -0.04 3.68 4.00 1t43A1 PRO 81 HD3 0.04 0.18 0.17 -0.04 3.65 4.00 1t43A1 LEU 82 H 0.09 0.50 0.18 -0.55 8.37 8.60 1t43A1 LEU 82 HA 0.15 0.16 1.01 -0.75 4.35 4.92 1t43A1 LEU 82 HB2 0.10 0.01 0.15 -0.04 1.64 1.85 1t43A1 LEU 82 HB3 0.09 0.02 0.01 -0.04 1.64 1.72 1t43A1 LEU 82 HG 0.21 0.00 -0.28 -0.04 1.64 1.53 1t43A1 LEU 82 HD13 0.13 -0.03 -0.08 -0.04 0.93 0.92 1t43A1 LEU 82 HD23 0.14 0.14 -0.30 -0.04 0.89 0.83 1t43A1 PHE 83 H 0.28 0.10 0.15 -0.55 8.34 8.31 1t43A1 PHE 83 HA 0.03 0.14 0.67 -0.75 4.62 4.70 1t43A1 PHE 83 HB2 0.05 -0.05 0.16 -0.04 3.15 3.27 1t43A1 PHE 83 HB3 -0.01 -0.03 -0.06 -0.04 3.06 2.92 1t43A1 PHE 83 HD2 0.09 -0.02 -0.03 -0.04 7.28 7.27 1t43A1 PHE 83 HE2 0.05 -0.03 0.03 -0.04 7.38 7.39 1t43A1 PHE 83 HZ 0.02 -0.04 0.03 -0.04 7.32 7.29 1t43A1 VAL 84 H -0.15 0.66 0.15 -0.55 8.24 8.35 1t43A1 VAL 84 HA 0.08 0.07 0.63 -0.75 4.13 4.16 1t43A1 VAL 84 HB 0.03 -0.12 -0.16 -0.04 2.12 1.83 1t43A1 VAL 84 HG13 0.02 0.04 -0.32 -0.04 0.97 0.67 1t43A1 VAL 84 HG23 -0.06 0.00 -0.50 -0.04 0.95 0.36 1t43A1 SER 85 H 0.02 0.12 -0.01 -0.55 8.46 8.04 1t43A1 SER 85 HA -0.06 0.23 0.54 -0.75 4.49 4.45 1t43A1 SER 85 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 1t43A1 SER 85 HB3 0.08 0.24 -0.15 -0.04 3.93 4.06 1t43A1 PRO 86 HA -0.01 0.08 0.08 -0.51 4.44 4.07 1t43A1 PRO 86 HB2 -0.08 0.00 0.09 -0.04 2.28 2.26 1t43A1 PRO 86 HB3 0.01 0.15 0.20 -0.04 2.02 2.34 1t43A1 PRO 86 HG2 -0.41 0.07 0.07 -0.04 2.03 1.71 1t43A1 PRO 86 HG3 -1.64 0.03 0.05 -0.04 2.03 0.44 1t43A1 PRO 86 HD2 -0.23 0.17 0.16 -0.04 3.68 3.74 1t43A1 PRO 86 HD3 -0.43 0.10 0.01 -0.04 3.65 3.28 1t43A1 ALA 87 H -0.02 0.90 0.36 -0.55 8.40 9.11 1t43A1 ALA 87 HA -0.01 0.19 0.89 -0.75 4.34 4.66 1t43A1 ALA 87 HB3 -0.02 -0.04 0.04 -0.04 1.41 1.36 1t43A1 THR 88 H 0.00 0.26 0.04 -0.55 8.28 8.03 1t43A1 THR 88 HA -0.01 0.03 0.56 -0.75 4.39 4.22 1t43A1 THR 88 HB -0.00 0.09 -0.05 -0.04 4.32 4.32 1t43A1 THR 88 HG23 -0.02 -0.31 0.12 -0.04 1.22 0.97 1t43A1 LEU 89 H -0.02 0.09 0.11 -0.55 8.37 8.00 1t43A1 LEU 89 HA 0.01 0.18 0.70 -0.75 4.35 4.48 1t43A1 LEU 89 HB2 -0.03 0.09 0.00 -0.04 1.64 1.67 1t43A1 LEU 89 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 1t43A1 LEU 89 HG -0.02 0.10 -0.49 -0.04 1.64 1.19 1t43A1 LEU 89 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1t43A1 LEU 89 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1t43A1 ILE 90 H 0.01 0.17 0.05 -0.55 8.25 7.93 1t43A1 ILE 90 HA 0.01 0.14 0.45 -0.75 4.18 4.03 1t43A1 ILE 90 HB -0.00 -0.03 0.10 -0.04 1.89 1.92 1t43A1 ILE 90 HG12 0.09 0.04 -0.15 -0.04 1.49 1.43 1t43A1 ILE 90 HG13 0.08 0.04 -0.08 -0.04 1.21 1.21 1t43A1 ILE 90 HG23 -0.00 0.00 -0.22 -0.04 0.93 0.67 1t43A1 ILE 90 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.71 1t43A1 PRO 91 HA -0.13 -0.06 0.33 -0.51 4.44 4.06 1t43A1 PRO 91 HB2 0.00 0.04 0.07 -0.04 2.28 2.36 1t43A1 PRO 91 HB3 -0.48 -0.02 0.06 -0.04 2.02 1.54 1t43A1 PRO 91 HG2 -0.07 0.08 0.03 -0.04 2.03 2.02 1t43A1 PRO 91 HG3 -0.16 -0.04 0.08 -0.04 2.03 1.87 1t43A1 PRO 91 HD2 -0.00 0.09 0.06 -0.04 3.68 3.79 1t43A1 PRO 91 HD3 -0.02 0.37 0.35 -0.04 3.65 4.31 1t43A1 ARG 92 H -0.02 0.06 0.19 -0.55 8.46 8.13 1t43A1 ARG 92 HA -0.00 0.17 0.52 -0.75 4.34 4.27 1t43A1 ARG 92 HB2 0.02 -0.03 0.09 -0.04 1.90 1.94 1t43A1 ARG 92 HB3 -0.00 -0.14 0.09 -0.04 1.80 1.71 1t43A1 ARG 92 HG2 -0.01 0.00 0.04 -0.04 1.67 1.67 1t43A1 ARG 92 HG3 -0.00 0.27 0.06 -0.04 1.67 1.96 1t43A1 ARG 92 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 1t43A1 ARG 92 HD3 0.02 -0.07 0.02 -0.04 3.22 3.15 1t43A1 PRO 93 HA -0.22 0.17 0.51 -0.51 4.44 4.39 1t43A1 PRO 93 HB2 -0.40 -0.04 0.03 -0.04 2.28 1.84 1t43A1 PRO 93 HB3 -0.71 0.12 0.07 -0.04 2.02 1.45 1t43A1 PRO 93 HG2 -0.21 0.05 0.10 -0.04 2.03 1.93 1t43A1 PRO 93 HG3 -0.17 0.17 0.07 -0.04 2.03 2.07 1t43A1 PRO 93 HD2 -0.10 -0.08 0.25 -0.04 3.68 3.72 1t43A1 PRO 93 HD3 -0.06 0.20 0.26 -0.04 3.65 4.01 1t43A1 ASP 94 H -0.10 0.19 0.04 -0.55 8.40 7.98 1t43A1 ASP 94 HA -0.05 -0.00 0.33 -0.75 4.63 4.15 1t43A1 ASP 94 HB2 0.01 0.05 -0.02 -0.04 2.71 2.71 1t43A1 ASP 94 HB3 0.01 0.01 0.09 -0.04 2.70 2.77 1t43A1 THR 95 H 0.04 0.10 -1.72 -0.55 8.28 6.15 1t43A1 THR 95 HA 0.09 0.01 0.63 -0.75 4.39 4.36 1t43A1 THR 95 HB 0.25 0.20 0.09 -0.04 4.32 4.81 1t43A1 THR 95 HG23 0.13 -0.02 0.00 -0.04 1.22 1.30 1t43A1 GLU 96 H 0.05 0.26 -0.65 -0.55 8.60 7.71 1t43A1 GLU 96 HA 0.22 0.18 0.71 -0.75 4.29 4.65 1t43A1 GLU 96 HB2 0.25 0.05 -0.05 -0.04 2.09 2.30 1t43A1 GLU 96 HB3 -0.09 0.08 -0.11 -0.04 1.99 1.82 1t43A1 GLU 96 HG2 0.04 -0.08 -0.00 -0.04 2.34 2.26 1t43A1 GLU 96 HG3 0.09 0.10 -0.05 -0.04 2.34 2.44 1t43A1 CYS 97 H 0.06 0.13 0.10 -0.55 8.50 8.25 1t43A1 CYS 97 HA 0.06 0.15 0.35 -0.75 4.58 4.39 1t43A1 CYS 97 HB2 0.03 -0.04 0.14 -0.04 2.97 3.05 1t43A1 CYS 97 HB3 0.02 0.02 -0.12 -0.04 2.97 2.86 1t43A1 LEU 98 H 0.07 0.09 -0.26 -0.55 8.37 7.73 1t43A1 LEU 98 HA 0.06 0.08 0.12 -0.75 4.35 3.85 1t43A1 LEU 98 HB2 0.08 0.02 -0.03 -0.04 1.64 1.67 1t43A1 LEU 98 HB3 0.12 0.01 -0.12 -0.04 1.64 1.61 1t43A1 LEU 98 HG 0.10 0.03 -0.31 -0.04 1.64 1.42 1t43A1 LEU 98 HD13 0.08 0.01 -0.15 -0.04 0.93 0.83 1t43A1 LEU 98 HD23 0.09 -0.02 -0.21 -0.04 0.89 0.72 1t43A1 VAL 99 H 0.15 0.17 -0.49 -0.55 8.24 7.52 1t43A1 VAL 99 HA 0.10 0.10 0.52 -0.75 4.13 4.10 1t43A1 VAL 99 HB 0.16 0.09 0.02 -0.04 2.12 2.35 1t43A1 VAL 99 HG13 0.09 0.01 -0.09 -0.04 0.97 0.93 1t43A1 VAL 99 HG23 0.32 -0.02 -0.06 -0.04 0.95 1.15 1t43A1 GLU 100 H 0.09 0.69 -0.09 -0.55 8.60 8.75 1t43A1 GLU 100 HA 0.03 0.08 0.49 -0.75 4.29 4.14 1t43A1 GLU 100 HB2 0.07 -0.00 0.05 -0.04 2.09 2.17 1t43A1 GLU 100 HB3 0.04 -0.02 -0.07 -0.04 1.99 1.90 1t43A1 GLU 100 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.34 1t43A1 GLU 100 HG3 0.16 0.14 -0.02 -0.04 2.34 2.57 1t43A1 GLN 101 H 0.03 0.74 -0.01 -0.55 8.47 8.67 1t43A1 GLN 101 HA -0.03 0.07 0.45 -0.75 4.36 4.10 1t43A1 GLN 101 HB2 0.00 0.12 -0.01 -0.04 2.15 2.22 1t43A1 GLN 101 HB3 -0.05 0.01 -0.17 -0.04 2.02 1.76 1t43A1 GLN 101 HG2 -0.01 -0.06 -0.09 -0.04 2.40 2.20 1t43A1 GLN 101 HG3 -0.03 0.02 -0.05 -0.04 2.39 2.29 1t43A1 GLN 101 HE21 0.02 -0.00 -0.08 -0.04 6.97 6.87 1t43A1 GLN 101 HE22 -0.00 0.03 -0.08 -0.04 7.69 7.59 1t43A1 ALA 102 H 0.01 0.31 -0.33 -0.55 8.40 7.84 1t43A1 ALA 102 HA -0.04 0.04 0.26 -0.75 4.34 3.84 1t43A1 ALA 102 HB3 0.03 0.05 0.04 -0.04 1.41 1.50 1t43A1 LEU 103 H 0.00 0.39 -0.35 -0.55 8.37 7.87 1t43A1 LEU 103 HA -0.00 0.05 0.44 -0.75 4.35 4.08 1t43A1 LEU 103 HB2 -0.00 0.11 0.14 -0.04 1.64 1.85 1t43A1 LEU 103 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 1t43A1 LEU 103 HG 0.02 0.02 0.05 -0.04 1.64 1.68 1t43A1 LEU 103 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 1t43A1 LEU 103 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1t43A1 ALA 104 H -0.03 0.55 -0.16 -0.55 8.40 8.22 1t43A1 ALA 104 HA -0.03 -0.02 0.36 -0.75 4.34 3.89 1t43A1 ALA 104 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 1t43A1 ARG 105 H -0.07 0.04 -1.46 -0.55 8.46 6.42 1t43A1 ARG 105 HA -0.11 0.07 0.82 -0.75 4.34 4.36 1t43A1 ARG 105 HB2 -0.26 0.15 -0.02 -0.04 1.90 1.74 1t43A1 ARG 105 HB3 -0.44 -0.07 0.05 -0.04 1.80 1.30 1t43A1 ARG 105 HG2 -0.34 -0.03 -0.11 -0.04 1.67 1.14 1t43A1 ARG 105 HG3 -0.21 -0.02 -0.54 -0.04 1.67 0.86 1t43A1 ARG 105 HD2 -0.35 -0.00 -0.25 -0.04 3.22 2.58 1t43A1 ARG 105 HD3 -1.21 -0.03 -0.13 -0.04 3.22 1.81 1t43A1 LEU 106 H -0.03 0.22 0.17 -0.55 8.37 8.19 1t43A1 LEU 106 HA 0.02 0.25 0.51 -0.75 4.35 4.38 1t43A1 LEU 106 HB2 0.00 -0.00 0.11 -0.04 1.64 1.71 1t43A1 LEU 106 HB3 0.02 -0.05 -0.09 -0.04 1.64 1.49 1t43A1 LEU 106 HG -0.00 0.39 -0.28 -0.04 1.64 1.72 1t43A1 LEU 106 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.73 1t43A1 LEU 106 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 1t43A1 PRO 107 HA 0.01 0.05 0.34 -0.51 4.44 4.33 1t43A1 PRO 107 HB2 -0.00 0.02 -0.12 -0.04 2.28 2.14 1t43A1 PRO 107 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 1t43A1 PRO 107 HG2 -0.01 -0.00 -0.02 -0.04 2.03 1.95 1t43A1 PRO 107 HG3 -0.00 -0.02 0.01 -0.04 2.03 1.98 1t43A1 PRO 107 HD2 -0.02 0.01 -0.26 -0.04 3.68 3.37 1t43A1 PRO 107 HD3 -0.02 0.64 0.34 -0.04 3.65 4.57 1t43A1 GLU 108 H 0.00 0.13 -0.62 -0.55 8.60 7.57 1t43A1 GLU 108 HA 0.03 -0.02 0.37 -0.75 4.29 3.92 1t43A1 GLU 108 HB2 0.03 0.36 0.03 -0.04 2.09 2.48 1t43A1 GLU 108 HB3 0.06 -0.05 0.00 -0.04 1.99 1.96 1t43A1 GLU 108 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.23 1t43A1 GLU 108 HG3 -0.00 -0.04 -0.07 -0.04 2.34 2.18 1t43A1 GLN 109 H 0.04 0.09 -0.47 -0.55 8.47 7.58 1t43A1 GLN 109 HA 0.06 0.05 0.54 -0.75 4.36 4.26 1t43A1 GLN 109 HB2 0.12 -0.00 0.01 -0.04 2.15 2.23 1t43A1 GLN 109 HB3 0.10 -0.03 -0.02 -0.04 2.02 2.03 1t43A1 GLN 109 HG2 0.08 -0.01 -0.02 -0.04 2.40 2.40 1t43A1 GLN 109 HG3 0.09 -0.03 -1.07 -0.04 2.39 1.34 1t43A1 GLN 109 HE21 0.19 0.02 -0.05 -0.04 6.97 7.08 1t43A1 GLN 109 HE22 0.14 -0.06 -0.12 -0.04 7.69 7.61 1t43A1 PRO 110 HA 0.05 0.07 0.58 -0.51 4.44 4.63 1t43A1 PRO 110 HB2 0.04 -0.15 0.08 -0.04 2.28 2.21 1t43A1 PRO 110 HB3 0.04 -0.07 -0.09 -0.04 2.02 1.86 1t43A1 PRO 110 HG2 0.03 -0.02 0.01 -0.04 2.03 2.01 1t43A1 PRO 110 HG3 0.03 -0.02 -0.07 -0.04 2.03 1.92 1t43A1 PRO 110 HD2 0.04 0.09 -0.08 -0.04 3.68 3.69 1t43A1 PRO 110 HD3 0.03 1.89 0.01 -0.04 3.65 5.54 1t43A1 CYS 111 H 0.05 0.10 0.00 -0.55 8.50 8.10 1t43A1 CYS 111 HA 0.07 -0.19 0.42 -0.75 4.58 4.12 1t43A1 CYS 111 HB2 0.05 0.02 0.07 -0.04 2.97 3.07 1t43A1 CYS 111 HB3 0.05 -0.02 0.08 -0.04 2.97 3.04 1t43A1 ARG 112 H 0.10 -0.19 0.29 -0.55 8.46 8.11 1t43A1 ARG 112 HA 0.22 -0.05 0.52 -0.75 4.34 4.28 1t43A1 ARG 112 HB2 0.07 0.10 -0.17 -0.04 1.90 1.85 1t43A1 ARG 112 HB3 0.03 0.12 0.27 -0.04 1.80 2.18 1t43A1 ARG 112 HG2 0.06 -0.06 0.09 -0.04 1.67 1.72 1t43A1 ARG 112 HG3 0.02 -0.05 -0.01 -0.04 1.67 1.58 1t43A1 ARG 112 HD2 -0.08 -0.09 -0.00 -0.04 3.22 3.01 1t43A1 ARG 112 HD3 -0.20 0.29 -0.00 -0.04 3.22 3.26 1t43A1 ILE 113 H 0.22 0.42 0.32 -0.55 8.25 8.66 1t43A1 ILE 113 HA 0.11 0.33 1.05 -0.75 4.18 4.91 1t43A1 ILE 113 HB 0.07 0.06 0.14 -0.04 1.89 2.11 1t43A1 ILE 113 HG12 0.10 -0.01 -0.01 -0.04 1.49 1.53 1t43A1 ILE 113 HG13 0.13 -0.03 -0.45 -0.04 1.21 0.81 1t43A1 ILE 113 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1t43A1 ILE 113 HD13 0.06 0.01 -0.03 -0.04 0.88 0.88 1t43A1 LEU 114 H -0.29 0.49 0.37 -0.55 8.37 8.39 1t43A1 LEU 114 HA -0.20 0.04 1.16 -0.75 4.35 4.60 1t43A1 LEU 114 HB2 -1.41 0.06 -0.10 -0.04 1.64 0.15 1t43A1 LEU 114 HB3 -1.17 0.05 0.14 -0.04 1.64 0.62 1t43A1 LEU 114 HG -0.20 -0.12 -0.16 -0.04 1.64 1.12 1t43A1 LEU 114 HD13 -0.05 0.03 -0.32 -0.04 0.93 0.55 1t43A1 LEU 114 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.61 1t43A1 ASP 115 H -0.04 0.59 0.32 -0.55 8.40 8.74 1t43A1 ASP 115 HA 0.00 0.17 0.78 -0.75 4.63 4.83 1t43A1 ASP 115 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 1t43A1 ASP 115 HB3 0.02 -0.05 0.17 -0.04 2.70 2.80 1t43A1 LEU 116 H 0.03 0.83 0.45 -0.55 8.37 9.14 1t43A1 LEU 116 HA 0.09 0.04 0.53 -0.75 4.35 4.26 1t43A1 LEU 116 HB2 0.08 0.22 0.18 -0.04 1.64 2.08 1t43A1 LEU 116 HB3 0.19 -0.08 -0.06 -0.04 1.64 1.65 1t43A1 LEU 116 HG 0.12 -0.03 -0.05 -0.04 1.64 1.64 1t43A1 LEU 116 HD13 0.36 -0.03 -0.04 -0.04 0.93 1.18 1t43A1 LEU 116 HD23 0.04 0.03 -0.09 -0.04 0.89 0.83 1t43A1 GLY 117 H 0.11 0.13 0.18 -0.55 8.43 8.31 1t43A1 GLY 117 HA2 0.01 0.00 0.46 -0.51 4.01 3.98 1t43A1 GLY 117 HA3 0.11 0.04 0.38 -0.51 4.01 4.03 1t43A1 THR 118 H 0.02 0.18 -0.12 -0.55 8.28 7.81 1t43A1 THR 118 HA 0.01 0.03 0.18 -0.75 4.39 3.86 1t43A1 THR 118 HB 0.01 0.01 0.20 -0.04 4.32 4.50 1t43A1 THR 118 HG23 -0.00 0.00 -0.44 -0.04 1.22 0.73 1t43A1 GLY 119 H -0.01 0.10 -0.41 -0.55 8.43 7.56 1t43A1 GLY 119 HA2 -0.02 -0.04 0.39 -0.51 4.01 3.83 1t43A1 GLY 119 HA3 -0.02 0.09 0.56 -0.51 4.01 4.12 1t43A1 THR 120 H -0.04 0.26 0.44 -0.55 8.28 8.39 1t43A1 THR 120 HA -0.01 0.42 1.36 -0.75 4.39 5.41 1t43A1 THR 120 HB 0.01 0.16 0.07 -0.04 4.32 4.52 1t43A1 THR 120 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1t43A1 GLY 121 H -0.02 0.26 0.07 -0.55 8.43 8.20 1t43A1 GLY 121 HA2 0.01 -0.00 0.21 -0.51 4.01 3.71 1t43A1 GLY 121 HA3 0.02 0.33 0.71 -0.51 4.01 4.56 1t43A1 ALA 122 H -0.08 0.03 0.05 -0.55 8.40 7.85 1t43A1 ALA 122 HA -0.08 0.12 0.28 -0.75 4.34 3.90 1t43A1 ALA 122 HB3 -0.61 0.02 0.13 -0.04 1.41 0.91 1t43A1 ILE 123 H -0.05 0.09 -0.04 -0.55 8.25 7.70 1t43A1 ILE 123 HA 0.29 0.16 0.49 -0.75 4.18 4.37 1t43A1 ILE 123 HB 0.05 -0.05 0.02 -0.04 1.89 1.87 1t43A1 ILE 123 HG12 0.20 0.06 -0.09 -0.04 1.49 1.62 1t43A1 ILE 123 HG13 -0.03 -0.09 -0.03 -0.04 1.21 1.01 1t43A1 ILE 123 HG23 0.11 0.03 -0.27 -0.04 0.93 0.75 1t43A1 ILE 123 HD13 0.06 0.01 -0.09 -0.04 0.88 0.82 1t43A1 ALA 124 H 0.04 -0.00 -0.13 -0.55 8.40 7.76 1t43A1 ALA 124 HA 0.05 0.09 0.28 -0.75 4.34 4.01 1t43A1 ALA 124 HB3 0.03 0.00 -0.07 -0.04 1.41 1.34 1t43A1 LEU 125 H 0.07 0.55 -0.36 -0.55 8.37 8.08 1t43A1 LEU 125 HA 0.06 0.05 0.34 -0.75 4.35 4.05 1t43A1 LEU 125 HB2 0.11 0.25 0.06 -0.04 1.64 2.02 1t43A1 LEU 125 HB3 0.11 -0.01 -0.18 -0.04 1.64 1.52 1t43A1 LEU 125 HG 0.07 0.05 -0.14 -0.04 1.64 1.58 1t43A1 LEU 125 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.78 1t43A1 LEU 125 HD23 0.05 -0.12 -0.11 -0.04 0.89 0.67 1t43A1 ALA 126 H 0.22 0.52 0.01 -0.55 8.40 8.60 1t43A1 ALA 126 HA 0.08 -0.00 0.33 -0.75 4.34 3.99 1t43A1 ALA 126 HB3 0.18 -0.02 0.10 -0.04 1.41 1.63 1t43A1 LEU 127 H 0.10 0.36 -0.82 -0.55 8.37 7.46 1t43A1 LEU 127 HA 0.05 0.04 0.52 -0.75 4.35 4.21 1t43A1 LEU 127 HB2 0.06 0.18 0.11 -0.04 1.64 1.95 1t43A1 LEU 127 HB3 0.05 0.01 -0.21 -0.04 1.64 1.45 1t43A1 LEU 127 HG 0.09 0.12 -0.15 -0.04 1.64 1.66 1t43A1 LEU 127 HD13 0.05 -0.05 -0.23 -0.04 0.93 0.67 1t43A1 LEU 127 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.79 1t43A1 ALA 128 H 0.05 0.61 0.12 -0.55 8.40 8.63 1t43A1 ALA 128 HA 0.04 0.17 0.24 -0.75 4.34 4.04 1t43A1 ALA 128 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 1t43A1 SER 129 H 0.04 0.31 -0.27 -0.55 8.46 7.98 1t43A1 SER 129 HA 0.02 0.06 0.31 -0.75 4.49 4.13 1t43A1 SER 129 HB2 0.01 -0.00 -0.06 -0.04 3.95 3.87 1t43A1 SER 129 HB3 0.03 0.00 -0.00 -0.04 3.93 3.92 1t43A1 GLU 130 H 0.02 0.23 -0.28 -0.55 8.60 8.03 1t43A1 GLU 130 HA -0.00 0.04 0.56 -0.75 4.29 4.14 1t43A1 GLU 130 HB2 0.00 0.12 0.12 -0.04 2.09 2.29 1t43A1 GLU 130 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 1t43A1 GLU 130 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1t43A1 GLU 130 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.24 1t43A1 ARG 131 H 0.02 0.21 -0.59 -0.55 8.46 7.54 1t43A1 ARG 131 HA 0.02 0.15 0.95 -0.75 4.34 4.70 1t43A1 ARG 131 HB2 0.03 0.24 0.07 -0.04 1.90 2.19 1t43A1 ARG 131 HB3 0.03 -0.12 0.07 -0.04 1.80 1.74 1t43A1 ARG 131 HG2 0.01 -0.02 -0.34 -0.04 1.67 1.29 1t43A1 ARG 131 HG3 0.02 -0.01 -0.11 -0.04 1.67 1.53 1t43A1 ARG 131 HD2 0.03 -0.00 -0.09 -0.04 3.22 3.11 1t43A1 ARG 131 HD3 0.02 -0.07 -0.02 -0.04 3.22 3.11 1t43A1 PRO 132 HA 0.02 0.21 0.55 -0.51 4.44 4.71 1t43A1 PRO 132 HB2 0.01 -0.07 -0.01 -0.04 2.28 2.18 1t43A1 PRO 132 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 1t43A1 PRO 132 HG2 0.01 -0.04 0.04 -0.04 2.03 2.00 1t43A1 PRO 132 HG3 0.01 0.14 0.02 -0.04 2.03 2.16 1t43A1 PRO 132 HD2 0.01 -0.03 0.15 -0.04 3.68 3.77 1t43A1 PRO 132 HD3 0.01 0.30 -0.68 -0.04 3.65 3.24 1t43A1 ASP 133 H 0.02 0.11 -0.17 -0.55 8.40 7.82 1t43A1 ASP 133 HA 0.02 -0.00 0.35 -0.75 4.63 4.24 1t43A1 ASP 133 HB2 0.03 0.00 -0.06 -0.04 2.71 2.64 1t43A1 ASP 133 HB3 0.02 -0.03 0.04 -0.04 2.70 2.70 1t43A1 CYS 134 H 0.03 0.23 -0.66 -0.55 8.50 7.55 1t43A1 CYS 134 HA 0.05 0.06 0.85 -0.75 4.58 4.79 1t43A1 CYS 134 HB2 0.07 0.01 -0.18 -0.04 2.97 2.83 1t43A1 CYS 134 HB3 0.06 -0.27 -1.36 -0.04 2.97 1.36 1t43A1 GLU 135 H 0.08 -0.22 0.28 -0.55 8.60 8.19 1t43A1 GLU 135 HA 0.05 0.30 0.91 -0.75 4.29 4.79 1t43A1 GLU 135 HB2 0.10 -0.15 0.17 -0.04 2.09 2.17 1t43A1 GLU 135 HB3 0.07 0.20 0.22 -0.04 1.99 2.44 1t43A1 GLU 135 HG2 0.05 -0.04 0.05 -0.04 2.34 2.36 1t43A1 GLU 135 HG3 0.04 0.12 -0.03 -0.04 2.34 2.42 1t43A1 ILE 136 H 0.05 0.40 0.28 -0.55 8.25 8.43 1t43A1 ILE 136 HA 0.07 0.30 1.09 -0.75 4.18 4.89 1t43A1 ILE 136 HB 0.04 -0.11 -0.03 -0.04 1.89 1.75 1t43A1 ILE 136 HG12 0.04 0.09 -0.06 -0.04 1.49 1.51 1t43A1 ILE 136 HG13 0.04 -0.01 -0.03 -0.04 1.21 1.17 1t43A1 ILE 136 HG23 0.04 0.00 -0.03 -0.04 0.93 0.90 1t43A1 ILE 136 HD13 0.05 0.09 -0.59 -0.04 0.88 0.39 1t43A1 ILE 137 H 0.04 0.31 0.37 -0.55 8.25 8.42 1t43A1 ILE 137 HA 0.09 0.24 1.32 -0.75 4.18 5.08 1t43A1 ILE 137 HB 0.08 -0.06 0.16 -0.04 1.89 2.04 1t43A1 ILE 137 HG12 0.18 0.01 -0.09 -0.04 1.49 1.55 1t43A1 ILE 137 HG13 0.26 0.08 -0.21 -0.04 1.21 1.30 1t43A1 ILE 137 HG23 0.13 0.01 -0.17 -0.04 0.93 0.85 1t43A1 ILE 137 HD13 0.32 -0.00 -0.07 -0.04 0.88 1.09 1t43A1 ALA 138 H 0.06 0.77 0.32 -0.55 8.40 9.01 1t43A1 ALA 138 HA 0.02 0.35 1.08 -0.75 4.34 5.03 1t43A1 ALA 138 HB3 0.02 -0.04 -0.03 -0.04 1.41 1.32 1t43A1 VAL 139 H 0.01 0.18 0.35 -0.55 8.24 8.23 1t43A1 VAL 139 HA -0.01 0.04 0.90 -0.75 4.13 4.30 1t43A1 VAL 139 HB -0.03 0.03 -0.04 -0.04 2.12 2.04 1t43A1 VAL 139 HG13 0.04 0.04 -0.43 -0.04 0.97 0.58 1t43A1 VAL 139 HG23 0.02 0.03 -0.07 -0.04 0.95 0.90 1t43A1 ASP 140 H -0.07 0.73 0.39 -0.55 8.40 8.90 1t43A1 ASP 140 HA -0.12 0.02 0.59 -0.75 4.63 4.36 1t43A1 ASP 140 HB2 -0.04 0.03 -0.48 -0.04 2.71 2.18 1t43A1 ASP 140 HB3 -0.06 -0.01 -0.10 -0.04 2.70 2.49 1t43A1 ARG 141 H -0.20 0.17 0.15 -0.55 8.46 8.02 1t43A1 ARG 141 HA -0.16 0.18 0.79 -0.75 4.34 4.40 1t43A1 ARG 141 HB2 -0.21 0.04 0.16 -0.04 1.90 1.85 1t43A1 ARG 141 HB3 -0.34 0.02 -0.06 -0.04 1.80 1.38 1t43A1 ARG 141 HG2 -0.48 -0.02 0.05 -0.04 1.67 1.19 1t43A1 ARG 141 HG3 -0.28 -0.05 0.09 -0.04 1.67 1.39 1t43A1 ARG 141 HD2 -0.14 -0.00 -0.13 -0.04 3.22 2.90 1t43A1 ARG 141 HD3 -0.16 0.02 0.02 -0.04 3.22 3.06 1t43A1 MET 142 H -0.09 0.08 -0.36 -0.55 8.47 7.56 1t43A1 MET 142 HA -0.07 0.29 0.83 -0.75 4.52 4.82 1t43A1 MET 142 HB2 -0.06 -0.07 0.14 -0.04 2.15 2.12 1t43A1 MET 142 HB3 -0.05 0.01 0.08 -0.04 2.03 2.03 1t43A1 MET 142 HG2 -0.07 0.13 0.03 -0.04 2.63 2.68 1t43A1 MET 142 HG3 -0.09 -0.10 -0.36 -0.04 2.56 1.96 1t43A1 MET 142 HE3 -0.05 -0.04 0.01 -0.04 2.10 1.99 1t43A1 PRO 143 HA -0.04 0.05 0.29 -0.51 4.44 4.23 1t43A1 PRO 143 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 1t43A1 PRO 143 HB3 -0.03 0.08 0.04 -0.04 2.02 2.07 1t43A1 PRO 143 HG2 -0.04 0.10 0.05 -0.04 2.03 2.10 1t43A1 PRO 143 HG3 -0.04 0.07 0.05 -0.04 2.03 2.06 1t43A1 PRO 143 HD2 -0.04 0.13 0.13 -0.04 3.68 3.86 1t43A1 PRO 143 HD3 -0.06 0.26 0.07 -0.04 3.65 3.88 1t43A1 ASP 144 H -0.03 0.11 -0.31 -0.55 8.40 7.62 1t43A1 ASP 144 HA -0.03 0.12 0.45 -0.75 4.63 4.41 1t43A1 ASP 144 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.68 1t43A1 ASP 144 HB3 -0.02 0.06 0.01 -0.04 2.70 2.70 1t43A1 ALA 145 H -0.03 0.25 0.03 -0.55 8.40 8.10 1t43A1 ALA 145 HA -0.02 0.09 0.45 -0.75 4.34 4.11 1t43A1 ALA 145 HB3 -0.03 0.05 0.13 -0.04 1.41 1.52 1t43A1 VAL 146 H -0.04 0.24 -0.38 -0.55 8.24 7.51 1t43A1 VAL 146 HA -0.02 -0.03 0.13 -0.75 4.13 3.46 1t43A1 VAL 146 HB -0.03 0.36 0.08 -0.04 2.12 2.48 1t43A1 VAL 146 HG13 -0.02 -0.00 -0.27 -0.04 0.97 0.64 1t43A1 VAL 146 HG23 -0.05 0.04 -0.33 -0.04 0.95 0.57 1t43A1 SER 147 H -0.03 0.46 -0.12 -0.55 8.46 8.22 1t43A1 SER 147 HA -0.03 0.01 0.40 -0.75 4.49 4.11 1t43A1 SER 147 HB2 -0.05 -0.01 0.01 -0.04 3.95 3.85 1t43A1 SER 147 HB3 -0.04 0.00 0.10 -0.04 3.93 3.96 1t43A1 LEU 148 H -0.03 0.83 0.02 -0.55 8.37 8.64 1t43A1 LEU 148 HA -0.05 -0.03 0.34 -0.75 4.35 3.86 1t43A1 LEU 148 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.60 1t43A1 LEU 148 HB3 -0.01 0.16 0.27 -0.04 1.64 2.01 1t43A1 LEU 148 HG 0.02 0.07 -0.14 -0.04 1.64 1.55 1t43A1 LEU 148 HD13 0.09 0.03 -0.11 -0.04 0.93 0.89 1t43A1 LEU 148 HD23 0.03 -0.03 0.00 -0.04 0.89 0.85 1t43A1 ALA 149 H -0.02 0.74 -0.20 -0.55 8.40 8.37 1t43A1 ALA 149 HA 0.00 0.54 0.52 -0.75 4.34 4.65 1t43A1 ALA 149 HB3 -0.00 -0.05 -0.26 -0.04 1.41 1.06 1t43A1 GLN 150 H -0.02 0.41 -0.04 -0.55 8.47 8.28 1t43A1 GLN 150 HA -0.01 -0.05 0.29 -0.75 4.36 3.84 1t43A1 GLN 150 HB2 -0.04 0.10 0.14 -0.04 2.15 2.31 1t43A1 GLN 150 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 1t43A1 GLN 150 HG2 0.01 -0.08 0.02 -0.04 2.40 2.31 1t43A1 GLN 150 HG3 -0.01 0.53 0.19 -0.04 2.39 3.06 1t43A1 GLN 150 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.82 1t43A1 GLN 150 HE22 -0.04 0.10 0.04 -0.04 7.69 7.76 1t43A1 ARG 151 H -0.07 0.66 -0.51 -0.55 8.46 7.97 1t43A1 ARG 151 HA -0.16 -0.00 0.50 -0.75 4.34 3.93 1t43A1 ARG 151 HB2 -0.15 0.19 0.19 -0.04 1.90 2.08 1t43A1 ARG 151 HB3 -0.32 -0.04 0.03 -0.04 1.80 1.43 1t43A1 ARG 151 HG2 -0.28 -0.03 0.01 -0.04 1.67 1.32 1t43A1 ARG 151 HG3 -0.17 -0.03 -0.06 -0.04 1.67 1.36 1t43A1 ARG 151 HD2 -0.25 -0.03 -0.08 -0.04 3.22 2.82 1t43A1 ARG 151 HD3 -0.61 0.02 -0.02 -0.04 3.22 2.57 1t43A1 ASN 152 H -0.05 0.55 0.23 -0.55 8.53 8.70 1t43A1 ASN 152 HA 0.04 -0.05 0.49 -0.75 4.76 4.48 1t43A1 ASN 152 HB2 0.04 0.12 0.26 -0.04 2.88 3.26 1t43A1 ASN 152 HB3 0.09 -0.06 0.12 -0.04 2.79 2.89 1t43A1 ASN 152 HD21 0.08 0.06 0.10 -0.04 7.03 7.24 1t43A1 ASN 152 HD22 0.03 0.21 0.19 -0.04 7.74 8.13 1t43A1 ALA 153 H -0.00 0.82 -0.19 -0.55 8.40 8.48 1t43A1 ALA 153 HA 0.03 -0.06 0.26 -0.75 4.34 3.81 1t43A1 ALA 153 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.34 1t43A1 GLN 154 H -0.03 0.44 -0.38 -0.55 8.47 7.95 1t43A1 GLN 154 HA 0.01 0.01 0.58 -0.75 4.36 4.20 1t43A1 GLN 154 HB2 -0.03 -0.02 0.16 -0.04 2.15 2.22 1t43A1 GLN 154 HB3 -0.07 0.17 0.24 -0.04 2.02 2.32 1t43A1 GLN 154 HG2 0.01 0.00 -0.15 -0.04 2.40 2.22 1t43A1 GLN 154 HG3 0.01 -0.03 0.11 -0.04 2.39 2.44 1t43A1 GLN 154 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.88 1t43A1 GLN 154 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1t43A1 HIS 155 H 0.05 0.41 0.04 -0.55 8.41 8.37 1t43A1 HIS 155 HA 0.01 0.02 0.47 -0.75 4.63 4.38 1t43A1 HIS 155 HB2 0.04 0.06 0.27 -0.04 3.26 3.60 1t43A1 HIS 155 HB3 0.05 0.00 0.04 -0.04 3.20 3.25 1t43A1 HIS 155 HD2 0.01 0.02 0.02 -0.04 6.97 6.97 1t43A1 HIS 155 HE1 0.23 -0.01 -0.01 -0.04 7.75 7.91 1t43A1 LEU 156 H 0.13 0.34 0.01 -0.55 8.37 8.31 1t43A1 LEU 156 HA 0.05 0.05 0.50 -0.75 4.35 4.19 1t43A1 LEU 156 HB2 0.05 -0.00 0.05 -0.04 1.64 1.70 1t43A1 LEU 156 HB3 0.06 -0.05 0.08 -0.04 1.64 1.70 1t43A1 LEU 156 HG 0.07 0.15 -0.15 -0.04 1.64 1.67 1t43A1 LEU 156 HD13 0.06 -0.04 -0.13 -0.04 0.93 0.78 1t43A1 LEU 156 HD23 0.11 -0.06 0.03 -0.04 0.89 0.94 1t43A1 ALA 157 H 0.07 -0.02 -1.39 -0.55 8.40 6.52 1t43A1 ALA 157 HA 0.03 0.02 0.41 -0.75 4.34 4.05 1t43A1 ALA 157 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 1t43A1 ILE 158 H 0.02 0.40 0.12 -0.55 8.25 8.25 1t43A1 ILE 158 HA 0.01 0.28 1.02 -0.75 4.18 4.74 1t43A1 ILE 158 HB 0.01 -0.03 0.03 -0.04 1.89 1.86 1t43A1 ILE 158 HG12 0.03 0.19 0.02 -0.04 1.49 1.69 1t43A1 ILE 158 HG13 0.01 -0.05 -0.07 -0.04 1.21 1.06 1t43A1 ILE 158 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1t43A1 ILE 158 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 1t43A1 LYS 159 H 0.00 0.20 0.11 -0.55 8.42 8.18 1t43A1 LYS 159 HA -0.03 0.19 1.12 -0.75 4.32 4.84 1t43A1 LYS 159 HB2 -0.00 0.04 -0.09 -0.04 1.87 1.77 1t43A1 LYS 159 HB3 0.00 0.06 0.06 -0.04 1.79 1.88 1t43A1 LYS 159 HG2 -0.01 0.08 -0.17 -0.04 1.46 1.33 1t43A1 LYS 159 HG3 -0.01 -0.12 0.09 -0.04 1.46 1.38 1t43A1 LYS 159 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1t43A1 LYS 159 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 1t43A1 LYS 159 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1t43A1 LYS 159 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1t43A1 ASN 160 H -0.05 0.13 0.16 -0.55 8.53 8.22 1t43A1 ASN 160 HA -0.11 -0.00 0.33 -0.75 4.76 4.21 1t43A1 ASN 160 HB2 -0.01 -0.02 0.00 -0.04 2.88 2.82 1t43A1 ASN 160 HB3 0.00 0.18 0.11 -0.04 2.79 3.04 1t43A1 ASN 160 HD21 0.05 -0.02 0.06 -0.04 7.03 7.08 1t43A1 ASN 160 HD22 0.02 -0.03 0.38 -0.04 7.74 8.07 1t43A1 ILE 161 H -0.13 0.16 -0.19 -0.55 8.25 7.54 1t43A1 ILE 161 HA -0.01 0.44 1.21 -0.75 4.18 5.07 1t43A1 ILE 161 HB 0.01 -0.04 -0.06 -0.04 1.89 1.76 1t43A1 ILE 161 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.31 1t43A1 ILE 161 HG13 -0.03 -0.05 -0.21 -0.04 1.21 0.88 1t43A1 ILE 161 HG23 0.01 0.03 -0.15 -0.04 0.93 0.77 1t43A1 ILE 161 HD13 0.01 -0.03 -0.19 -0.04 0.88 0.64 1t43A1 HIS 162 H 0.10 0.39 0.34 -0.55 8.41 8.69 1t43A1 HIS 162 HA 0.02 0.18 1.08 -0.75 4.63 5.16 1t43A1 HIS 162 HB2 0.05 0.00 0.10 -0.04 3.26 3.37 1t43A1 HIS 162 HB3 0.03 0.06 -0.02 -0.04 3.20 3.22 1t43A1 HIS 162 HD2 0.03 0.02 -0.09 -0.04 6.97 6.88 1t43A1 HIS 162 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 1t43A1 ILE 163 H 0.14 0.18 0.19 -0.55 8.25 8.21 1t43A1 ILE 163 HA 0.05 0.35 0.91 -0.75 4.18 4.73 1t43A1 ILE 163 HB 0.02 -0.07 -0.06 -0.04 1.89 1.73 1t43A1 ILE 163 HG12 0.02 0.02 -0.00 -0.04 1.49 1.48 1t43A1 ILE 163 HG13 0.06 -0.02 0.08 -0.04 1.21 1.28 1t43A1 ILE 163 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 1t43A1 ILE 163 HD13 0.00 -0.01 -0.54 -0.04 0.88 0.30 1t43A1 LEU 164 H 0.01 0.14 0.23 -0.55 8.37 8.20 1t43A1 LEU 164 HA -0.00 0.14 0.59 -0.75 4.35 4.32 1t43A1 LEU 164 HB2 0.02 0.04 -0.10 -0.04 1.64 1.56 1t43A1 LEU 164 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 1t43A1 LEU 164 HG 0.02 0.45 -0.42 -0.04 1.64 1.65 1t43A1 LEU 164 HD13 0.02 0.01 -0.16 -0.04 0.93 0.75 1t43A1 LEU 164 HD23 -0.03 -0.02 0.07 -0.04 0.89 0.86 1t43A1 GLN 165 H -0.03 0.25 0.12 -0.55 8.47 8.26 1t43A1 GLN 165 HA -0.07 0.42 1.17 -0.75 4.36 5.14 1t43A1 GLN 165 HB2 -0.05 -0.04 -0.01 -0.04 2.15 2.02 1t43A1 GLN 165 HB3 -0.04 0.02 0.18 -0.04 2.02 2.14 1t43A1 GLN 165 HG2 -0.07 0.01 -0.44 -0.04 2.40 1.87 1t43A1 GLN 165 HG3 -0.07 -0.04 -0.08 -0.04 2.39 2.16 1t43A1 GLN 165 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.89 1t43A1 GLN 165 HE22 -0.06 -0.02 -0.06 -0.04 7.69 7.51 1t43A1 SER 166 H -0.11 0.34 0.04 -0.55 8.46 8.18 1t43A1 SER 166 HA -0.11 0.10 0.49 -0.75 4.49 4.22 1t43A1 SER 166 HB2 -0.08 -0.13 0.02 -0.04 3.95 3.72 1t43A1 SER 166 HB3 -0.05 0.20 -0.28 -0.04 3.93 3.76 1t43A1 ASP 167 H -0.20 0.15 0.10 -0.55 8.40 7.90 1t43A1 ASP 167 HA -0.55 0.04 0.49 -0.75 4.63 3.86 1t43A1 ASP 167 HB2 -0.24 0.05 0.15 -0.04 2.71 2.63 1t43A1 ASP 167 HB3 -0.42 -0.05 0.01 -0.04 2.70 2.21 1t43A1 TRP 168 H -1.13 0.10 0.11 -0.55 7.97 6.50 1t43A1 TRP 168 HA -0.09 0.00 0.26 -0.75 4.62 4.03 1t43A1 TRP 168 HB2 -0.31 -0.09 0.07 -0.04 3.23 2.86 1t43A1 TRP 168 HB3 0.01 0.13 0.02 -0.04 3.23 3.35 1t43A1 TRP 168 HD1 -0.01 -0.02 0.03 -0.04 7.22 7.17 1t43A1 TRP 168 HE1 -0.01 0.03 0.02 -0.04 10.20 10.19 1t43A1 TRP 168 HE3 -0.10 -0.00 -0.03 -0.04 7.59 7.41 1t43A1 TRP 168 HZ2 -0.02 0.04 0.05 -0.04 7.44 7.47 1t43A1 TRP 168 HZ3 0.07 0.02 -0.00 -0.04 7.13 7.18 1t43A1 TRP 168 HH2 -0.03 -0.02 0.03 -0.04 7.19 7.13 1t43A1 PHE 169 H -0.53 0.05 0.01 -0.55 8.34 7.31 1t43A1 PHE 169 HA 0.14 0.14 0.48 -0.75 4.62 4.63 1t43A1 PHE 169 HB2 0.09 0.12 -0.03 -0.04 3.15 3.29 1t43A1 PHE 169 HB3 0.11 0.04 -0.04 -0.04 3.06 3.13 1t43A1 PHE 169 HD2 0.11 0.05 -0.30 -0.04 7.28 7.11 1t43A1 PHE 169 HE2 0.13 0.00 -0.06 -0.04 7.38 7.41 1t43A1 PHE 169 HZ 0.14 -0.01 -0.04 -0.04 7.32 7.36 1t43A1 SER 170 H -0.64 0.23 -0.21 -0.55 8.46 7.29 1t43A1 SER 170 HA 0.10 0.02 0.31 -0.75 4.49 4.16 1t43A1 SER 170 HB2 -0.09 0.00 0.08 -0.04 3.95 3.91 1t43A1 SER 170 HB3 -0.31 -0.08 0.17 -0.04 3.93 3.67 1t43A1 ALA 171 H -0.02 0.09 -0.21 -0.55 8.40 7.72 1t43A1 ALA 171 HA 0.03 0.16 0.63 -0.75 4.34 4.40 1t43A1 ALA 171 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 1t43A1 LEU 172 H 0.15 0.73 -0.43 -0.55 8.37 8.27 1t43A1 LEU 172 HA 0.10 0.09 0.78 -0.75 4.35 4.56 1t43A1 LEU 172 HB2 0.22 0.21 0.11 -0.04 1.64 2.14 1t43A1 LEU 172 HB3 0.19 -0.07 -0.18 -0.04 1.64 1.54 1t43A1 LEU 172 HG 0.15 0.03 -0.10 -0.04 1.64 1.68 1t43A1 LEU 172 HD13 0.23 -0.01 -0.16 -0.04 0.93 0.96 1t43A1 LEU 172 HD23 0.11 -0.06 -0.50 -0.04 0.89 0.39 1t43A1 ALA 173 H 0.06 -0.07 0.17 -0.55 8.40 8.02 1t43A1 ALA 173 HA 0.05 0.24 0.71 -0.75 4.34 4.59 1t43A1 ALA 173 HB3 0.02 0.01 -0.04 -0.04 1.41 1.37 1t43A1 GLY 174 H 0.03 -0.11 0.08 -0.55 8.43 7.88 1t43A1 GLY 174 HA2 -0.07 0.17 0.68 -0.51 4.01 4.28 1t43A1 GLY 174 HA3 -0.08 0.04 0.36 -0.51 4.01 3.82 1t43A1 GLN 175 H -0.05 0.37 -0.18 -0.55 8.47 8.06 1t43A1 GLN 175 HA -0.09 0.12 0.51 -0.75 4.36 4.16 1t43A1 GLN 175 HB2 0.02 0.28 0.03 -0.04 2.15 2.43 1t43A1 GLN 175 HB3 0.14 -0.03 0.09 -0.04 2.02 2.19 1t43A1 GLN 175 HG2 0.07 -0.23 -0.46 -0.04 2.40 1.74 1t43A1 GLN 175 HG3 0.02 0.12 -0.13 -0.04 2.39 2.37 1t43A1 GLN 175 HE21 0.10 -0.02 -0.12 -0.04 6.97 6.89 1t43A1 GLN 175 HE22 0.12 0.01 -0.33 -0.04 7.69 7.44 1t43A1 GLN 176 H -0.22 -0.00 -0.34 -0.55 8.47 7.36 1t43A1 GLN 176 HA -0.05 0.21 0.42 -0.75 4.36 4.19 1t43A1 GLN 176 HB2 -0.08 0.03 0.17 -0.04 2.15 2.23 1t43A1 GLN 176 HB3 -0.06 0.01 0.11 -0.04 2.02 2.03 1t43A1 GLN 176 HG2 -0.14 -0.10 -0.01 -0.04 2.40 2.10 1t43A1 GLN 176 HG3 -0.23 0.04 -0.06 -0.04 2.39 2.09 1t43A1 GLN 176 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.88 1t43A1 GLN 176 HE22 -0.06 -0.01 0.03 -0.04 7.69 7.60 1t43A1 PHE 177 H 0.06 1.20 0.42 -0.55 8.34 9.46 1t43A1 PHE 177 HA 0.05 0.33 0.86 -0.75 4.62 5.11 1t43A1 PHE 177 HB2 0.06 0.00 0.01 -0.04 3.15 3.17 1t43A1 PHE 177 HB3 0.07 -0.06 -0.05 -0.04 3.06 2.98 1t43A1 PHE 177 HD2 0.06 0.12 -0.47 -0.04 7.28 6.94 1t43A1 PHE 177 HE2 0.06 -0.05 -0.22 -0.04 7.38 7.13 1t43A1 PHE 177 HZ 0.06 -0.08 -0.13 -0.04 7.32 7.12 1t43A1 ALA 178 H 0.23 0.50 0.27 -0.55 8.40 8.84 1t43A1 ALA 178 HA 0.15 0.23 0.98 -0.75 4.34 4.95 1t43A1 ALA 178 HB3 0.13 0.03 0.05 -0.04 1.41 1.58 1t43A1 MET 179 H 0.23 0.18 0.05 -0.55 8.47 8.37 1t43A1 MET 179 HA 0.19 0.20 0.86 -0.75 4.52 5.01 1t43A1 MET 179 HB2 0.16 0.07 -0.00 -0.04 2.15 2.34 1t43A1 MET 179 HB3 0.14 0.12 0.01 -0.04 2.03 2.26 1t43A1 MET 179 HG2 0.07 0.07 -0.07 -0.04 2.63 2.66 1t43A1 MET 179 HG3 0.06 -0.16 -0.32 -0.04 2.56 2.10 1t43A1 MET 179 HE3 -0.00 0.01 -0.09 -0.04 2.10 1.98 1t43A1 ILE 180 H 0.12 0.83 0.39 -0.55 8.25 9.03 1t43A1 ILE 180 HA -0.12 0.07 1.07 -0.75 4.18 4.44 1t43A1 ILE 180 HB 0.06 0.01 0.13 -0.04 1.89 2.04 1t43A1 ILE 180 HG12 -0.29 -0.02 0.03 -0.04 1.49 1.17 1t43A1 ILE 180 HG13 0.04 0.01 -0.21 -0.04 1.21 1.02 1t43A1 ILE 180 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1t43A1 ILE 180 HD13 0.07 0.00 -0.04 -0.04 0.88 0.87 1t43A1 VAL 181 H -0.02 0.72 0.44 -0.55 8.24 8.84 1t43A1 VAL 181 HA 0.08 0.24 1.08 -0.75 4.13 4.77 1t43A1 VAL 181 HB 0.04 -0.11 -0.07 -0.04 2.12 1.93 1t43A1 VAL 181 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.90 1t43A1 VAL 181 HG23 0.04 0.03 -0.34 -0.04 0.95 0.65 1t43A1 SER 182 H 0.09 0.43 0.27 -0.55 8.46 8.70 1t43A1 SER 182 HA 0.07 0.04 0.52 -0.75 4.49 4.37 1t43A1 SER 182 HB2 0.07 0.12 -0.35 -0.04 3.95 3.75 1t43A1 SER 182 HB3 0.07 0.00 -0.07 -0.04 3.93 3.90 1t43A1 ASN 183 H 0.08 0.30 0.01 -0.55 8.53 8.37 1t43A1 ASN 183 HA 0.16 0.12 0.92 -0.75 4.76 5.21 1t43A1 ASN 183 HB2 0.10 -0.06 0.04 -0.04 2.88 2.92 1t43A1 ASN 183 HB3 0.06 -0.02 0.17 -0.04 2.79 2.95 1t43A1 ASN 183 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 1t43A1 ASN 183 HD22 0.02 -0.06 0.02 -0.04 7.74 7.68 1t43A1 PRO 184 HA 0.13 0.12 0.57 -0.51 4.44 4.76 1t43A1 PRO 184 HB2 0.12 0.05 -0.01 -0.04 2.28 2.40 1t43A1 PRO 184 HB3 0.14 -0.05 -0.04 -0.04 2.02 2.03 1t43A1 PRO 184 HG2 0.19 0.07 -0.13 -0.04 2.03 2.12 1t43A1 PRO 184 HG3 0.06 -0.01 -0.09 -0.04 2.03 1.96 1t43A1 PRO 184 HD2 0.18 0.24 0.09 -0.04 3.68 4.14 1t43A1 PRO 184 HD3 0.11 0.03 -0.40 -0.04 3.65 3.35 1t43A1 PRO 185 HA -0.18 0.15 0.51 -0.51 4.44 4.40 1t43A1 PRO 185 HB2 0.05 -0.12 -0.32 -0.04 2.28 1.85 1t43A1 PRO 185 HB3 -0.02 0.09 -0.62 -0.04 2.02 1.44 1t43A1 PRO 185 HG2 0.10 0.01 0.02 -0.04 2.03 2.13 1t43A1 PRO 185 HG3 0.03 0.13 -0.05 -0.04 2.03 2.10 1t43A1 PRO 185 HD2 0.21 -0.05 0.16 -0.04 3.68 3.96 1t43A1 PRO 185 HD3 0.19 0.05 0.18 -0.04 3.65 4.03 1t43A1 TYR 186 H -0.47 0.19 0.19 -0.55 8.29 7.65 1t43A1 TYR 186 HA 0.02 0.32 0.92 -0.75 4.56 5.06 1t43A1 TYR 186 HB2 0.04 -0.16 0.24 -0.04 3.06 3.14 1t43A1 TYR 186 HB3 0.05 0.12 -0.10 -0.04 2.98 3.01 1t43A1 TYR 186 HD2 0.06 0.11 -0.13 -0.04 7.15 7.15 1t43A1 TYR 186 HE2 0.04 -0.02 -0.16 -0.04 6.85 6.68 1t43A1 ILE 187 H 0.01 0.45 0.18 -0.55 8.25 8.35 1t43A1 ILE 187 HA 0.14 0.14 1.10 -0.75 4.18 4.80 1t43A1 ILE 187 HB 0.02 0.10 -0.07 -0.04 1.89 1.90 1t43A1 ILE 187 HG12 0.01 0.04 -0.04 -0.04 1.49 1.46 1t43A1 ILE 187 HG13 0.12 -0.06 -0.15 -0.04 1.21 1.09 1t43A1 ILE 187 HG23 0.09 0.03 0.00 -0.04 0.93 1.01 1t43A1 ILE 187 HD13 -0.26 -0.06 0.15 -0.04 0.88 0.67 1t43A1 ASP 188 H 0.08 0.09 0.21 -0.55 8.40 8.23 1t43A1 ASP 188 HA 0.03 0.07 0.31 -0.75 4.63 4.29 1t43A1 ASP 188 HB2 0.04 0.19 0.18 -0.04 2.71 3.08 1t43A1 ASP 188 HB3 0.06 -0.08 0.21 -0.04 2.70 2.85 1t43A1 GLU 189 H 0.02 0.21 0.15 -0.55 8.60 8.43 1t43A1 GLU 189 HA 0.02 0.09 0.36 -0.75 4.29 4.01 1t43A1 GLU 189 HB2 0.02 -0.04 0.08 -0.04 2.09 2.10 1t43A1 GLU 189 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1t43A1 GLU 189 HG2 0.01 0.01 0.08 -0.04 2.34 2.41 1t43A1 GLU 189 HG3 0.02 0.02 0.19 -0.04 2.34 2.53 1t43A1 GLN 190 H 0.03 -0.03 -0.37 -0.55 8.47 7.55 1t43A1 GLN 190 HA 0.02 0.25 0.70 -0.75 4.36 4.58 1t43A1 GLN 190 HB2 0.02 -0.07 0.01 -0.04 2.15 2.08 1t43A1 GLN 190 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1t43A1 GLN 190 HG2 0.01 0.07 -0.01 -0.04 2.40 2.43 1t43A1 GLN 190 HG3 0.01 -0.04 -0.07 -0.04 2.39 2.24 1t43A1 GLN 190 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1t43A1 GLN 190 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1t43A1 ASP 191 H 0.05 0.52 -0.29 -0.55 8.40 8.13 1t43A1 ASP 191 HA 0.08 0.10 0.44 -0.75 4.63 4.49 1t43A1 ASP 191 HB2 0.09 0.02 0.23 -0.04 2.71 3.00 1t43A1 ASP 191 HB3 0.11 -0.08 0.08 -0.04 2.70 2.77 1t43A1 PRO 192 HA -0.01 0.22 0.63 -0.51 4.44 4.77 1t43A1 PRO 192 HB2 -0.10 0.03 0.07 -0.04 2.28 2.24 1t43A1 PRO 192 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 1t43A1 PRO 192 HG2 -0.06 -0.02 0.08 -0.04 2.03 1.98 1t43A1 PRO 192 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 1t43A1 PRO 192 HD2 0.11 0.00 0.26 -0.04 3.68 4.02 1t43A1 PRO 192 HD3 0.04 0.28 0.20 -0.04 3.65 4.13 1t43A1 HIS 193 H 0.17 0.08 -0.23 -0.55 8.41 7.88 1t43A1 HIS 193 HA 0.04 0.17 0.57 -0.75 4.63 4.66 1t43A1 HIS 193 HB2 0.08 -0.04 0.06 -0.04 3.26 3.33 1t43A1 HIS 193 HB3 0.07 0.04 0.06 -0.04 3.20 3.33 1t43A1 HIS 193 HD2 0.10 -0.03 0.05 -0.04 6.97 7.04 1t43A1 HIS 193 HE1 0.02 0.03 0.00 -0.04 7.75 7.76 1t43A1 LEU 194 H 0.09 0.26 -0.45 -0.55 8.37 7.72 1t43A1 LEU 194 HA 0.07 0.04 0.32 -0.75 4.35 4.03 1t43A1 LEU 194 HB2 0.03 0.18 -0.06 -0.04 1.64 1.75 1t43A1 LEU 194 HB3 0.03 0.04 -0.02 -0.04 1.64 1.65 1t43A1 LEU 194 HG 0.07 -0.18 -0.02 -0.04 1.64 1.47 1t43A1 LEU 194 HD13 0.03 0.04 -0.06 -0.04 0.93 0.89 1t43A1 LEU 194 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 1t43A1 GLN 195 H 0.02 0.09 -0.94 -0.55 8.47 7.10 1t43A1 GLN 195 HA 0.01 0.17 0.62 -0.75 4.36 4.40 1t43A1 GLN 195 HB2 -0.02 0.36 0.13 -0.04 2.15 2.59 1t43A1 GLN 195 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.03 1t43A1 GLN 195 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.36 1t43A1 GLN 195 HG3 -0.00 -0.01 -0.07 -0.04 2.39 2.27 1t43A1 GLN 195 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.89 1t43A1 GLN 195 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 1t43A1 GLN 196 H 0.05 0.41 -0.29 -0.55 8.47 8.09 1t43A1 GLN 196 HA 0.03 0.25 1.16 -0.75 4.36 5.05 1t43A1 GLN 196 HB2 0.08 -0.03 0.12 -0.04 2.15 2.28 1t43A1 GLN 196 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 1t43A1 GLN 196 HG2 -0.03 0.08 -0.09 -0.04 2.40 2.32 1t43A1 GLN 196 HG3 -0.07 0.08 -0.08 -0.04 2.39 2.27 1t43A1 GLN 196 HE21 -0.08 -0.04 -0.01 -0.04 6.97 6.80 1t43A1 GLN 196 HE22 -0.06 0.05 -0.01 -0.04 7.69 7.62 1t43A1 GLY 197 H 0.05 0.18 0.17 -0.55 8.43 8.29 1t43A1 GLY 197 HA2 0.07 0.17 0.36 -0.51 4.01 4.10 1t43A1 GLY 197 HA3 0.04 -0.05 0.41 -0.51 4.01 3.89 1t43A1 ASP 198 H -0.00 0.10 0.19 -0.55 8.40 8.14 1t43A1 ASP 198 HA -0.09 0.15 0.36 -0.75 4.63 4.29 1t43A1 ASP 198 HB2 -0.02 -0.03 0.15 -0.04 2.71 2.77 1t43A1 ASP 198 HB3 -0.05 -0.02 0.05 -0.04 2.70 2.64 1t43A1 VAL 199 H 0.08 0.30 -0.35 -0.55 8.24 7.72 1t43A1 VAL 199 HA 0.08 -0.04 0.53 -0.75 4.13 3.94 1t43A1 VAL 199 HB 0.07 0.26 0.02 -0.04 2.12 2.44 1t43A1 VAL 199 HG13 0.05 -0.01 0.01 -0.04 0.97 0.98 1t43A1 VAL 199 HG23 0.06 -0.05 0.01 -0.04 0.95 0.92 1t43A1 ARG 200 H 0.17 0.67 -0.19 -0.55 8.46 8.56 1t43A1 ARG 200 HA -0.02 0.17 0.58 -0.75 4.34 4.31 1t43A1 ARG 200 HB2 -0.07 -0.00 -0.08 -0.04 1.90 1.71 1t43A1 ARG 200 HB3 -0.15 -0.07 0.08 -0.04 1.80 1.62 1t43A1 ARG 200 HG2 0.02 0.02 -0.18 -0.04 1.67 1.48 1t43A1 ARG 200 HG3 0.09 0.10 -0.44 -0.04 1.67 1.37 1t43A1 ARG 200 HD2 0.03 0.20 -0.10 -0.04 3.22 3.32 1t43A1 ARG 200 HD3 0.05 -0.04 -0.07 -0.04 3.22 3.12 1t43A1 PHE 201 H 0.28 0.21 -0.65 -0.55 8.34 7.63 1t43A1 PHE 201 HA 0.02 0.15 0.76 -0.75 4.62 4.80 1t43A1 PHE 201 HB2 -0.11 0.17 0.08 -0.04 3.15 3.26 1t43A1 PHE 201 HB3 -0.02 -0.10 0.06 -0.04 3.06 2.96 1t43A1 PHE 201 HD2 -0.00 -0.00 -0.17 -0.04 7.28 7.06 1t43A1 PHE 201 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.13 1t43A1 PHE 201 HZ -0.01 -0.01 -0.31 -0.04 7.32 6.95 1t43A1 GLU 202 H 0.11 0.19 0.02 -0.55 8.60 8.36 1t43A1 GLU 202 HA 0.13 0.18 0.68 -0.75 4.29 4.53 1t43A1 GLU 202 HB2 0.04 0.01 -0.01 -0.04 2.09 2.09 1t43A1 GLU 202 HB3 0.05 0.01 0.03 -0.04 1.99 2.04 1t43A1 GLU 202 HG2 0.08 0.02 -0.12 -0.04 2.34 2.28 1t43A1 GLU 202 HG3 0.05 0.04 0.01 -0.04 2.34 2.40 1t43A1 PRO 203 HA 0.01 0.06 0.43 -0.51 4.44 4.43 1t43A1 PRO 203 HB2 -0.00 -0.37 0.08 -0.04 2.28 1.95 1t43A1 PRO 203 HB3 -0.00 -0.01 0.18 -0.04 2.02 2.14 1t43A1 PRO 203 HG2 0.01 0.08 -0.29 -0.04 2.03 1.79 1t43A1 PRO 203 HG3 0.02 0.16 0.22 -0.04 2.03 2.39 1t43A1 PRO 203 HD2 0.03 0.02 -0.00 -0.04 3.68 3.68 1t43A1 PRO 203 HD3 0.07 0.23 0.21 -0.04 3.65 4.13 1t43A1 LEU 204 H -0.01 0.18 0.19 -0.55 8.37 8.20 1t43A1 LEU 204 HA -0.00 0.16 0.45 -0.75 4.35 4.21 1t43A1 LEU 204 HB2 -0.01 -0.06 0.17 -0.04 1.64 1.69 1t43A1 LEU 204 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 1t43A1 LEU 204 HG -0.01 0.05 0.09 -0.04 1.64 1.73 1t43A1 LEU 204 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1t43A1 LEU 204 HD23 -0.00 0.03 0.03 -0.04 0.89 0.90 1t43A1 THR 205 H -0.01 0.07 -0.13 -0.55 8.28 7.66 1t43A1 THR 205 HA -0.01 0.10 0.38 -0.75 4.39 4.10 1t43A1 THR 205 HB -0.04 0.02 -0.01 -0.04 4.32 4.25 1t43A1 THR 205 HG23 -0.03 0.01 0.06 -0.04 1.22 1.22 1t43A1 ALA 206 H -0.02 0.09 -0.16 -0.55 8.40 7.78 1t43A1 ALA 206 HA -0.02 -0.03 0.31 -0.75 4.34 3.85 1t43A1 ALA 206 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.32 1t43A1 LEU 207 H -0.02 0.21 -1.00 -0.55 8.37 7.02 1t43A1 LEU 207 HA -0.10 0.09 1.00 -0.75 4.35 4.59 1t43A1 LEU 207 HB2 -0.01 0.11 0.08 -0.04 1.64 1.77 1t43A1 LEU 207 HB3 -0.02 -0.14 -0.07 -0.04 1.64 1.36 1t43A1 LEU 207 HG -0.02 -0.05 -0.29 -0.04 1.64 1.24 1t43A1 LEU 207 HD13 0.01 0.02 -0.15 -0.04 0.93 0.78 1t43A1 LEU 207 HD23 -0.03 -0.04 -0.06 -0.04 0.89 0.72 1t43A1 VAL 208 H -0.01 1.11 0.32 -0.55 8.24 9.11 1t43A1 VAL 208 HA 0.01 0.05 0.70 -0.75 4.13 4.14 1t43A1 VAL 208 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 1t43A1 VAL 208 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1t43A1 VAL 208 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.84 1t43A1 ALA 209 H 0.03 0.49 0.28 -0.55 8.40 8.65 1t43A1 ALA 209 HA 0.05 0.13 0.71 -0.75 4.34 4.47 1t43A1 ALA 209 HB3 0.03 -0.01 -0.16 -0.04 1.41 1.23 1t43A1 ALA 210 H -0.02 -0.06 0.11 -0.55 8.40 7.89 1t43A1 ALA 210 HA 0.01 0.28 0.51 -0.75 4.34 4.38 1t43A1 ALA 210 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1t43A1 ASP 211 H -0.04 0.02 0.17 -0.55 8.40 8.00 1t43A1 ASP 211 HA 0.00 0.18 0.47 -0.75 4.63 4.53 1t43A1 ASP 211 HB2 -0.03 0.08 0.21 -0.04 2.71 2.93 1t43A1 ASP 211 HB3 -0.03 -0.60 0.25 -0.04 2.70 2.27 1t43A1 SER 212 H -0.01 -0.42 0.11 -0.55 8.46 7.60 1t43A1 SER 212 HA 0.00 0.28 0.59 -0.75 4.49 4.61 1t43A1 SER 212 HB2 -0.01 -0.07 -0.03 -0.04 3.95 3.80 1t43A1 SER 212 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 1t43A1 GLY 213 H -0.00 -0.20 -0.22 -0.55 8.43 7.47 1t43A1 GLY 213 HA2 0.04 0.14 -0.08 -0.51 4.01 3.59 1t43A1 GLY 213 HA3 0.05 0.31 0.34 -0.51 4.01 4.21 1t43A1 MET 214 H -0.01 -0.32 -0.00 -0.55 8.47 7.58 1t43A1 MET 214 HA -0.03 0.26 0.55 -0.75 4.52 4.55 1t43A1 MET 214 HB2 -0.03 -0.15 0.06 -0.04 2.15 1.99 1t43A1 MET 214 HB3 -0.04 0.10 -0.04 -0.04 2.03 2.01 1t43A1 MET 214 HG2 -0.03 0.00 -0.19 -0.04 2.63 2.37 1t43A1 MET 214 HG3 -0.04 0.09 -0.07 -0.04 2.56 2.49 1t43A1 MET 214 HE3 -0.04 0.03 -0.18 -0.04 2.10 1.87 1t43A1 ALA 215 H -0.06 -0.20 0.03 -0.55 8.40 7.62 1t43A1 ALA 215 HA -0.22 0.17 0.39 -0.75 4.34 3.93 1t43A1 ALA 215 HB3 -0.16 -0.25 0.24 -0.04 1.41 1.20 1t43A1 ASP 216 H -0.13 0.08 -0.02 -0.55 8.40 7.78 1t43A1 ASP 216 HA -0.58 0.07 0.45 -0.75 4.63 3.82 1t43A1 ASP 216 HB2 -0.12 0.08 -0.07 -0.04 2.71 2.57 1t43A1 ASP 216 HB3 0.07 0.00 0.12 -0.04 2.70 2.85 1t43A1 ILE 217 H -0.10 0.12 -0.25 -0.55 8.25 7.47 1t43A1 ILE 217 HA -0.11 0.08 0.38 -0.75 4.18 3.78 1t43A1 ILE 217 HB -0.06 0.04 0.19 -0.04 1.89 2.01 1t43A1 ILE 217 HG12 0.06 0.06 -0.01 -0.04 1.49 1.55 1t43A1 ILE 217 HG13 0.06 0.06 0.03 -0.04 1.21 1.32 1t43A1 ILE 217 HG23 -0.09 0.01 -0.18 -0.04 0.93 0.63 1t43A1 ILE 217 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 1t43A1 VAL 218 H -0.11 0.47 0.02 -0.55 8.24 8.08 1t43A1 VAL 218 HA -0.13 0.06 0.34 -0.75 4.13 3.64 1t43A1 VAL 218 HB 0.00 0.04 0.08 -0.04 2.12 2.21 1t43A1 VAL 218 HG13 0.04 0.01 -0.17 -0.04 0.97 0.80 1t43A1 VAL 218 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.85 1t43A1 HIS 219 H -0.07 0.43 -0.28 -0.55 8.41 7.95 1t43A1 HIS 219 HA -0.14 0.00 0.31 -0.75 4.63 4.05 1t43A1 HIS 219 HB2 -0.49 0.02 0.16 -0.04 3.26 2.92 1t43A1 HIS 219 HB3 -0.21 -0.06 0.01 -0.04 3.20 2.90 1t43A1 HIS 219 HD2 0.08 -0.02 -0.03 -0.04 6.97 6.96 1t43A1 HIS 219 HE1 -0.01 -0.04 0.00 -0.04 7.75 7.66 1t43A1 ILE 220 H -0.36 0.70 0.01 -0.55 8.25 8.05 1t43A1 ILE 220 HA -0.19 -0.03 0.52 -0.75 4.18 3.72 1t43A1 ILE 220 HB -0.20 -0.07 0.03 -0.04 1.89 1.61 1t43A1 ILE 220 HG12 -0.17 0.07 0.02 -0.04 1.49 1.37 1t43A1 ILE 220 HG13 -0.13 0.10 -0.80 -0.04 1.21 0.33 1t43A1 ILE 220 HG23 -0.65 0.06 0.08 -0.04 0.93 0.38 1t43A1 ILE 220 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 1t43A1 ILE 221 H -0.21 0.60 -0.08 -0.55 8.25 8.00 1t43A1 ILE 221 HA -0.23 -0.01 0.29 -0.75 4.18 3.48 1t43A1 ILE 221 HB -0.23 0.19 0.16 -0.04 1.89 1.96 1t43A1 ILE 221 HG12 -0.87 -0.00 -0.08 -0.04 1.49 0.50 1t43A1 ILE 221 HG13 -0.36 0.13 -0.07 -0.04 1.21 0.87 1t43A1 ILE 221 HG23 -0.30 0.00 -0.30 -0.04 0.93 0.29 1t43A1 ILE 221 HD13 -0.59 -0.04 -0.20 -0.04 0.88 0.01 1t43A1 GLU 222 H -0.13 0.56 -0.09 -0.55 8.60 8.40 1t43A1 GLU 222 HA -0.08 0.10 0.38 -0.75 4.29 3.94 1t43A1 GLU 222 HB2 -0.12 -0.09 0.16 -0.04 2.09 2.00 1t43A1 GLU 222 HB3 -0.09 -0.00 0.03 -0.04 1.99 1.88 1t43A1 GLU 222 HG2 -0.07 0.03 0.00 -0.04 2.34 2.26 1t43A1 GLU 222 HG3 -0.08 0.17 0.01 -0.04 2.34 2.39 1t43A1 GLN 223 H -0.10 0.42 0.03 -0.55 8.47 8.27 1t43A1 GLN 223 HA -0.18 -0.01 0.31 -0.75 4.36 3.72 1t43A1 GLN 223 HB2 0.02 0.35 0.24 -0.04 2.15 2.71 1t43A1 GLN 223 HB3 -0.00 -0.09 -0.04 -0.04 2.02 1.84 1t43A1 GLN 223 HG2 0.14 -0.13 0.00 -0.04 2.40 2.37 1t43A1 GLN 223 HG3 -0.49 -0.00 0.03 -0.04 2.39 1.89 1t43A1 GLN 223 HE21 -0.26 -0.03 0.01 -0.04 6.97 6.65 1t43A1 GLN 223 HE22 -0.09 -0.04 0.00 -0.04 7.69 7.53 1t43A1 SER 224 H -0.05 0.84 -0.16 -0.55 8.46 8.55 1t43A1 SER 224 HA 0.04 -0.02 0.39 -0.75 4.49 4.15 1t43A1 SER 224 HB2 0.03 -0.11 -0.01 -0.04 3.95 3.82 1t43A1 SER 224 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.89 1t43A1 ARG 225 H -0.08 0.63 -0.15 -0.55 8.46 8.30 1t43A1 ARG 225 HA -0.12 -0.01 0.57 -0.75 4.34 4.02 1t43A1 ARG 225 HB2 -0.09 0.21 0.17 -0.04 1.90 2.16 1t43A1 ARG 225 HB3 -0.23 -0.13 -0.01 -0.04 1.80 1.39 1t43A1 ARG 225 HG2 0.06 -0.11 -0.06 -0.04 1.67 1.53 1t43A1 ARG 225 HG3 -0.04 0.14 0.08 -0.04 1.67 1.82 1t43A1 ARG 225 HD2 -0.02 -0.05 -0.13 -0.04 3.22 2.97 1t43A1 ARG 225 HD3 0.21 0.03 -0.15 -0.04 3.22 3.27 1t43A1 ASN 226 H -0.15 0.52 -0.04 -0.55 8.53 8.31 1t43A1 ASN 226 HA -0.23 -0.03 0.44 -0.75 4.76 4.19 1t43A1 ASN 226 HB2 -0.13 0.00 0.10 -0.04 2.88 2.82 1t43A1 ASN 226 HB3 -0.13 0.20 0.04 -0.04 2.79 2.86 1t43A1 ASN 226 HD21 -0.09 -0.06 -0.03 -0.04 7.03 6.82 1t43A1 ASN 226 HD22 -0.14 0.03 -0.02 -0.04 7.74 7.56 1t43A1 ALA 227 H -0.08 0.27 -0.88 -0.55 8.40 7.17 1t43A1 ALA 227 HA -0.02 -0.08 0.22 -0.75 4.34 3.71 1t43A1 ALA 227 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 1t43A1 LEU 228 H -0.21 0.38 -0.51 -0.55 8.37 7.49 1t43A1 LEU 228 HA -0.09 -0.12 0.35 -0.75 4.35 3.74 1t43A1 LEU 228 HB2 -0.02 0.22 0.44 -0.04 1.64 2.23 1t43A1 LEU 228 HB3 -0.01 -0.12 0.17 -0.04 1.64 1.65 1t43A1 LEU 228 HG -0.06 0.24 -0.26 -0.04 1.64 1.52 1t43A1 LEU 228 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 1t43A1 LEU 228 HD23 -0.06 -0.03 0.05 -0.04 0.89 0.81 1t43A1 VAL 229 H -0.00 0.03 0.11 -0.55 8.24 7.82 1t43A1 VAL 229 HA 0.07 0.32 0.61 -0.75 4.13 4.37 1t43A1 VAL 229 HB 0.13 0.02 0.27 -0.04 2.12 2.50 1t43A1 VAL 229 HG13 0.13 0.01 -0.06 -0.04 0.97 1.01 1t43A1 VAL 229 HG23 0.09 -0.09 -0.13 -0.04 0.95 0.78 1t43A1 SER 230 H 0.10 -0.09 -0.04 -0.55 8.46 7.88 1t43A1 SER 230 HA 0.12 -0.13 0.42 -0.75 4.49 4.14 1t43A1 SER 230 HB2 0.06 0.16 -0.06 -0.04 3.95 4.07 1t43A1 SER 230 HB3 0.06 0.01 0.05 -0.04 3.93 4.00 1t43A1 GLY 231 H 0.11 0.07 0.15 -0.55 8.43 8.21 1t43A1 GLY 231 HA2 0.12 -0.03 0.36 -0.51 4.01 3.95 1t43A1 GLY 231 HA3 0.10 0.16 0.72 -0.51 4.01 4.49 1t43A1 GLY 232 H 0.08 -0.15 -0.81 -0.55 8.43 7.01 1t43A1 GLY 232 HA2 0.18 0.19 0.59 -0.51 4.01 4.46 1t43A1 GLY 232 HA3 0.13 -0.04 0.30 -0.51 4.01 3.89 1t43A1 PHE 233 H 0.35 0.49 0.47 -0.55 8.34 9.10 1t43A1 PHE 233 HA 0.13 0.21 1.07 -0.75 4.62 5.27 1t43A1 PHE 233 HB2 0.07 0.04 0.08 -0.04 3.15 3.30 1t43A1 PHE 233 HB3 0.07 -0.08 -0.14 -0.04 3.06 2.87 1t43A1 PHE 233 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.19 1t43A1 PHE 233 HE2 -0.01 0.00 -0.08 -0.04 7.38 7.26 1t43A1 PHE 233 HZ -0.04 -0.05 -0.06 -0.04 7.32 7.13 1t43A1 LEU 234 H 0.29 0.44 0.25 -0.55 8.37 8.80 1t43A1 LEU 234 HA 0.17 0.24 0.90 -0.75 4.35 4.91 1t43A1 LEU 234 HB2 0.17 0.02 -0.08 -0.04 1.64 1.71 1t43A1 LEU 234 HB3 0.36 0.00 0.17 -0.04 1.64 2.13 1t43A1 LEU 234 HG 0.06 0.00 -0.16 -0.04 1.64 1.50 1t43A1 LEU 234 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.76 1t43A1 LEU 234 HD23 0.12 0.01 -0.28 -0.04 0.89 0.69 1t43A1 LEU 235 H 0.15 0.58 0.27 -0.55 8.37 8.82 1t43A1 LEU 235 HA 0.16 0.18 0.90 -0.75 4.35 4.84 1t43A1 LEU 235 HB2 0.09 -0.09 0.07 -0.04 1.64 1.67 1t43A1 LEU 235 HB3 0.08 -0.04 -0.03 -0.04 1.64 1.60 1t43A1 LEU 235 HG 0.13 0.18 -0.09 -0.04 1.64 1.82 1t43A1 LEU 235 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.75 1t43A1 LEU 235 HD23 0.16 0.02 -0.47 -0.04 0.89 0.56 1t43A1 LEU 236 H 0.19 0.36 0.27 -0.55 8.37 8.63 1t43A1 LEU 236 HA 0.15 0.39 1.08 -0.75 4.35 5.21 1t43A1 LEU 236 HB2 0.33 0.08 -0.07 -0.04 1.64 1.94 1t43A1 LEU 236 HB3 0.25 -0.06 -0.10 -0.04 1.64 1.69 1t43A1 LEU 236 HG 0.11 0.02 -0.01 -0.04 1.64 1.71 1t43A1 LEU 236 HD13 0.09 0.03 -0.10 -0.04 0.93 0.91 1t43A1 LEU 236 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1t43A1 GLU 237 H 0.15 0.50 0.46 -0.55 8.60 9.16 1t43A1 GLU 237 HA -0.03 0.38 0.96 -0.75 4.29 4.86 1t43A1 GLU 237 HB2 0.09 -0.09 0.10 -0.04 2.09 2.15 1t43A1 GLU 237 HB3 0.18 -0.05 0.22 -0.04 1.99 2.29 1t43A1 GLU 237 HG2 0.13 -0.01 -0.15 -0.04 2.34 2.26 1t43A1 GLU 237 HG3 -0.00 0.15 0.14 -0.04 2.34 2.58 1t43A1 HIS 238 H -0.50 0.43 0.14 -0.55 8.41 7.94 1t43A1 HIS 238 HA -1.05 0.09 0.54 -0.75 4.63 3.45 1t43A1 HIS 238 HB2 -0.24 -0.08 -0.06 -0.04 3.26 2.84 1t43A1 HIS 238 HB3 -0.10 0.12 -0.26 -0.04 3.20 2.92 1t43A1 HIS 238 HD2 0.02 0.16 -0.42 -0.04 6.97 6.69 1t43A1 HIS 238 HE1 -0.05 -0.09 -0.30 -0.04 7.75 7.26 1t43A1 GLY 239 H -0.98 0.17 0.11 -0.55 8.43 7.17 1t43A1 GLY 239 HA2 -0.20 0.06 0.38 -0.51 4.01 3.74 1t43A1 GLY 239 HA3 -0.15 0.04 0.34 -0.51 4.01 3.73 1t43A1 TRP 240 H 0.31 0.11 0.19 -0.55 7.97 8.04 1t43A1 TRP 240 HA -0.07 0.44 0.45 -0.75 4.62 4.69 1t43A1 TRP 240 HB2 -0.04 0.02 0.06 -0.04 3.23 3.23 1t43A1 TRP 240 HB3 -0.06 -0.03 0.15 -0.04 3.23 3.25 1t43A1 TRP 240 HD1 -0.06 -0.02 0.10 -0.04 7.22 7.19 1t43A1 TRP 240 HE1 -0.06 0.03 0.02 -0.04 10.20 10.15 1t43A1 TRP 240 HE3 -0.01 0.00 -0.10 -0.04 7.59 7.43 1t43A1 TRP 240 HZ2 0.00 0.02 0.01 -0.04 7.44 7.43 1t43A1 TRP 240 HZ3 -0.00 0.03 -0.01 -0.04 7.13 7.10 1t43A1 TRP 240 HH2 0.00 0.03 -0.00 -0.04 7.19 7.19 1t43A1 GLN 241 H -1.05 0.05 -0.28 -0.55 8.47 6.65 1t43A1 GLN 241 HA -0.92 0.21 0.83 -0.75 4.36 3.73 1t43A1 GLN 241 HB2 -0.68 0.03 0.18 -0.04 2.15 1.63 1t43A1 GLN 241 HB3 -2.07 0.05 0.07 -0.04 2.02 0.03 1t43A1 GLN 241 HG2 -0.48 0.06 0.03 -0.04 2.40 1.96 1t43A1 GLN 241 HG3 -1.73 -0.09 0.04 -0.04 2.39 0.57 1t43A1 GLN 241 HE21 -0.07 0.10 -0.02 -0.04 6.97 6.94 1t43A1 GLN 241 HE22 -0.17 -0.12 -0.02 -0.04 7.69 7.34 1t43A1 GLN 242 H -0.15 0.60 -0.44 -0.55 8.47 7.94 1t43A1 GLN 242 HA -0.17 0.18 0.85 -0.75 4.36 4.47 1t43A1 GLN 242 HB2 -0.04 0.13 -0.10 -0.04 2.15 2.10 1t43A1 GLN 242 HB3 -0.12 -0.05 0.06 -0.04 2.02 1.86 1t43A1 GLN 242 HG2 -0.11 0.04 -0.20 -0.04 2.40 2.09 1t43A1 GLN 242 HG3 -0.16 -0.15 -0.27 -0.04 2.39 1.77 1t43A1 GLN 242 HE21 0.13 0.16 0.02 -0.04 6.97 7.24 1t43A1 GLN 242 HE22 0.01 -0.11 -0.21 -0.04 7.69 7.33 1t43A1 GLY 243 H -0.09 0.24 -0.25 -0.55 8.43 7.79 1t43A1 GLY 243 HA2 -0.10 0.12 0.26 -0.51 4.01 3.78 1t43A1 GLY 243 HA3 0.01 0.11 0.28 -0.51 4.01 3.90 1t43A1 GLU 244 H -0.07 0.18 -0.05 -0.55 8.60 8.11 1t43A1 GLU 244 HA -0.04 0.08 0.31 -0.75 4.29 3.89 1t43A1 GLU 244 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.04 1t43A1 GLU 244 HB3 -0.04 0.06 -0.10 -0.04 1.99 1.86 1t43A1 GLU 244 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.31 1t43A1 GLU 244 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1t43A1 ALA 245 H -0.09 0.07 -0.47 -0.55 8.40 7.36 1t43A1 ALA 245 HA -0.04 0.07 0.39 -0.75 4.34 4.00 1t43A1 ALA 245 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 1t43A1 VAL 246 H -0.15 0.76 -0.07 -0.55 8.24 8.23 1t43A1 VAL 246 HA -0.05 -0.06 0.31 -0.75 4.13 3.57 1t43A1 VAL 246 HB -0.41 0.11 0.09 -0.04 2.12 1.86 1t43A1 VAL 246 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.79 1t43A1 VAL 246 HG23 -0.31 -0.01 -0.03 -0.04 0.95 0.56 1t43A1 ARG 247 H -0.05 0.82 -0.20 -0.55 8.46 8.48 1t43A1 ARG 247 HA 0.01 0.00 0.24 -0.75 4.34 3.84 1t43A1 ARG 247 HB2 -0.04 0.06 -0.12 -0.04 1.90 1.76 1t43A1 ARG 247 HB3 -0.01 0.04 0.10 -0.04 1.80 1.88 1t43A1 ARG 247 HG2 -0.03 0.02 -0.12 -0.04 1.67 1.50 1t43A1 ARG 247 HG3 -0.04 -0.05 -0.13 -0.04 1.67 1.40 1t43A1 ARG 247 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 1t43A1 ARG 247 HD3 -0.02 0.04 -0.07 -0.04 3.22 3.13 1t43A1 GLN 248 H 0.00 0.70 -0.01 -0.55 8.47 8.62 1t43A1 GLN 248 HA 0.03 -0.02 0.35 -0.75 4.36 3.96 1t43A1 GLN 248 HB2 -0.01 0.16 0.23 -0.04 2.15 2.49 1t43A1 GLN 248 HB3 0.00 -0.03 -0.07 -0.04 2.02 1.88 1t43A1 GLN 248 HG2 -0.00 -0.00 0.05 -0.04 2.40 2.40 1t43A1 GLN 248 HG3 -0.01 -0.04 0.00 -0.04 2.39 2.30 1t43A1 GLN 248 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1t43A1 GLN 248 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.61 1t43A1 ALA 249 H 0.02 0.73 -0.19 -0.55 8.40 8.41 1t43A1 ALA 249 HA -0.02 -0.08 0.27 -0.75 4.34 3.77 1t43A1 ALA 249 HB3 -0.05 0.06 0.04 -0.04 1.41 1.42 1t43A1 PHE 250 H 0.32 0.56 -0.21 -0.55 8.34 8.46 1t43A1 PHE 250 HA 0.02 -0.04 0.26 -0.75 4.62 4.10 1t43A1 PHE 250 HB2 -0.00 0.16 0.11 -0.04 3.15 3.37 1t43A1 PHE 250 HB3 0.02 -0.02 -0.14 -0.04 3.06 2.88 1t43A1 PHE 250 HD2 0.01 0.25 -0.07 -0.04 7.28 7.43 1t43A1 PHE 250 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 1t43A1 PHE 250 HZ 0.04 0.04 -0.10 -0.04 7.32 7.27 1t43A1 ILE 251 H 0.16 0.33 -0.09 -0.55 8.25 8.10 1t43A1 ILE 251 HA 0.09 0.08 0.26 -0.75 4.18 3.85 1t43A1 ILE 251 HB 0.05 0.04 0.20 -0.04 1.89 2.13 1t43A1 ILE 251 HG12 0.04 0.01 0.00 -0.04 1.49 1.50 1t43A1 ILE 251 HG13 0.08 0.15 0.09 -0.04 1.21 1.49 1t43A1 ILE 251 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1t43A1 ILE 251 HD13 0.02 -0.05 -0.04 -0.04 0.88 0.76 1t43A1 LEU 252 H 0.04 0.38 -0.04 -0.55 8.37 8.20 1t43A1 LEU 252 HA 0.02 -0.03 0.31 -0.75 4.35 3.90 1t43A1 LEU 252 HB2 0.01 -0.03 0.04 -0.04 1.64 1.62 1t43A1 LEU 252 HB3 0.00 0.02 -0.07 -0.04 1.64 1.55 1t43A1 LEU 252 HG 0.00 -0.05 0.02 -0.04 1.64 1.57 1t43A1 LEU 252 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 1t43A1 LEU 252 HD23 0.00 0.01 0.09 -0.04 0.89 0.95 1t43A1 ALA 253 H 0.04 0.30 -0.81 -0.55 8.40 7.38 1t43A1 ALA 253 HA 0.02 0.02 0.81 -0.75 4.34 4.44 1t43A1 ALA 253 HB3 -0.03 -0.06 -0.03 -0.04 1.41 1.25 1t43A1 GLY 254 H 0.11 1.37 0.38 -0.55 8.43 9.74 1t43A1 GLY 254 HA2 0.31 0.04 0.62 -0.51 4.01 4.47 1t43A1 GLY 254 HA3 0.21 -0.13 0.23 -0.51 4.01 3.81 1t43A1 TYR 255 H 0.06 0.11 0.08 -0.55 8.29 7.99 1t43A1 TYR 255 HA -0.20 0.28 0.99 -0.75 4.56 4.87 1t43A1 TYR 255 HB2 -0.73 -0.02 0.04 -0.04 3.06 2.31 1t43A1 TYR 255 HB3 -0.47 0.03 0.45 -0.04 2.98 2.95 1t43A1 TYR 255 HD2 -0.38 -0.03 -0.04 -0.04 7.15 6.66 1t43A1 TYR 255 HE2 -0.38 0.01 -0.05 -0.04 6.85 6.38 1t43A1 HIS 256 H -0.24 0.63 0.28 -0.55 8.41 8.54 1t43A1 HIS 256 HA -0.93 0.00 0.37 -0.75 4.63 3.32 1t43A1 HIS 256 HB2 -0.29 0.16 0.16 -0.04 3.26 3.24 1t43A1 HIS 256 HB3 -0.29 0.04 0.07 -0.04 3.20 2.98 1t43A1 HIS 256 HD2 -0.64 -0.03 0.06 -0.04 6.97 6.32 1t43A1 HIS 256 HE1 -0.02 0.04 0.01 -0.04 7.75 7.74 1t43A1 ASP 257 H -0.16 0.06 0.14 -0.55 8.40 7.90 1t43A1 ASP 257 HA -0.07 0.02 0.46 -0.75 4.63 4.28 1t43A1 ASP 257 HB2 -0.07 0.06 -0.05 -0.04 2.71 2.61 1t43A1 ASP 257 HB3 -0.08 -0.00 0.13 -0.04 2.70 2.71 1t43A1 VAL 258 H -0.06 0.07 0.25 -0.55 8.24 7.95 1t43A1 VAL 258 HA -0.16 0.34 1.00 -0.75 4.13 4.56 1t43A1 VAL 258 HB -0.08 -0.11 0.06 -0.04 2.12 1.96 1t43A1 VAL 258 HG13 -0.39 0.01 -0.07 -0.04 0.97 0.48 1t43A1 VAL 258 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.86 1t43A1 GLU 259 H -0.17 0.72 0.39 -0.55 8.60 8.98 1t43A1 GLU 259 HA -0.06 0.13 0.94 -0.75 4.29 4.55 1t43A1 GLU 259 HB2 -0.03 -0.06 -0.02 -0.04 2.09 1.94 1t43A1 GLU 259 HB3 -0.03 -0.00 -0.05 -0.04 1.99 1.87 1t43A1 GLU 259 HG2 -0.03 0.08 -0.51 -0.04 2.34 1.84 1t43A1 GLU 259 HG3 -0.03 0.11 -0.40 -0.04 2.34 1.98 1t43A1 THR 260 H -0.03 0.22 0.12 -0.55 8.28 8.05 1t43A1 THR 260 HA 0.02 0.30 1.16 -0.75 4.39 5.11 1t43A1 THR 260 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 1t43A1 THR 260 HG23 0.10 -0.02 -0.08 -0.04 1.22 1.18 1t43A1 CYS 261 H 0.02 0.52 0.24 -0.55 8.50 8.73 1t43A1 CYS 261 HA 0.00 0.12 0.81 -0.75 4.58 4.76 1t43A1 CYS 261 HB2 0.00 0.00 -0.03 -0.04 2.97 2.91 1t43A1 CYS 261 HB3 -0.00 0.04 0.05 -0.04 2.97 3.01 1t43A1 ARG 262 H 0.00 0.16 0.14 -0.55 8.46 8.21 1t43A1 ARG 262 HA 0.00 -0.07 0.49 -0.75 4.34 4.01 1t43A1 ARG 262 HB2 -0.01 0.09 -0.05 -0.04 1.90 1.89 1t43A1 ARG 262 HB3 -0.02 0.06 -0.22 -0.04 1.80 1.58 1t43A1 ARG 262 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 1t43A1 ARG 262 HG3 -0.01 0.07 -0.06 -0.04 1.67 1.63 1t43A1 ARG 262 HD2 0.02 0.00 -0.23 -0.04 3.22 2.97 1t43A1 ARG 262 HD3 0.02 -0.12 -0.36 -0.04 3.22 2.72 1t43A1 ASP 263 H 0.00 0.81 0.19 -0.55 8.40 8.84 1t43A1 ASP 263 HA 0.03 0.05 0.75 -0.75 4.63 4.70 1t43A1 ASP 263 HB2 0.03 -0.02 0.26 -0.04 2.71 2.94 1t43A1 ASP 263 HB3 -0.00 0.02 0.16 -0.04 2.70 2.84 1t43A1 TYR 264 H 0.10 -0.03 0.09 -0.55 8.29 7.90 1t43A1 TYR 264 HA -0.01 0.30 0.80 -0.75 4.56 4.89 1t43A1 TYR 264 HB2 -0.06 0.02 0.06 -0.04 3.06 3.04 1t43A1 TYR 264 HB3 -0.05 -0.19 0.25 -0.04 2.98 2.95 1t43A1 TYR 264 HD2 -0.02 -0.04 0.04 -0.04 7.15 7.09 1t43A1 TYR 264 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1t43A1 GLY 265 H -0.00 -0.02 0.15 -0.55 8.43 8.01 1t43A1 GLY 265 HA2 -0.48 0.25 0.65 -0.51 4.01 3.92 1t43A1 GLY 265 HA3 -0.30 0.00 0.35 -0.51 4.01 3.55 1t43A1 ASP 266 H -0.05 -0.04 0.14 -0.55 8.40 7.90 1t43A1 ASP 266 HA -0.10 0.18 0.33 -0.75 4.63 4.29 1t43A1 ASP 266 HB2 -0.21 0.03 0.01 -0.04 2.71 2.50 1t43A1 ASP 266 HB3 -0.15 0.03 0.10 -0.04 2.70 2.63 1t43A1 ASN 267 H 0.01 0.03 -0.06 -0.55 8.53 7.97 1t43A1 ASN 267 HA 0.02 0.31 -0.13 -0.75 4.76 4.21 1t43A1 ASN 267 HB2 0.22 0.08 0.13 -0.04 2.88 3.27 1t43A1 ASN 267 HB3 0.15 -0.30 0.38 -0.04 2.79 2.99 1t43A1 ASN 267 HD21 -0.02 -0.35 0.18 -0.04 7.03 6.81 1t43A1 GLU 268 H 0.10 0.21 0.20 -0.55 8.60 8.56 1t43A1 GLU 268 HA 0.01 0.17 0.44 -0.75 4.29 4.16 1t43A1 GLU 268 HB2 0.12 -0.01 0.06 -0.04 2.09 2.22 1t43A1 GLU 268 HB3 0.08 0.08 -0.05 -0.04 1.99 2.05 1t43A1 GLU 268 HG2 0.05 0.10 -0.06 -0.04 2.34 2.39 1t43A1 GLU 268 HG3 0.08 -0.05 0.15 -0.04 2.34 2.48 1t43A1 ARG 269 H -0.07 0.42 0.34 -0.55 8.46 8.60 1t43A1 ARG 269 HA -0.38 0.34 0.77 -0.75 4.34 4.32 1t43A1 ARG 269 HB2 -0.05 -0.09 -0.05 -0.04 1.90 1.67 1t43A1 ARG 269 HB3 -0.05 0.01 0.07 -0.04 1.80 1.79 1t43A1 ARG 269 HG2 -0.05 -0.02 0.12 -0.04 1.67 1.68 1t43A1 ARG 269 HG3 -0.15 0.03 0.23 -0.04 1.67 1.74 1t43A1 ARG 269 HD2 0.00 0.05 0.13 -0.04 3.22 3.35 1t43A1 ARG 269 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.08 1t43A1 VAL 270 H -0.09 0.30 0.26 -0.55 8.24 8.16 1t43A1 VAL 270 HA -0.00 0.48 0.87 -0.75 4.13 4.72 1t43A1 VAL 270 HB 0.02 -0.02 -0.05 -0.04 2.12 2.02 1t43A1 VAL 270 HG13 0.06 0.03 -0.18 -0.04 0.97 0.84 1t43A1 VAL 270 HG23 -0.00 -0.06 -0.36 -0.04 0.95 0.49 1t43A1 THR 271 H 0.20 0.51 0.33 -0.55 8.28 8.78 1t43A1 THR 271 HA -0.01 0.38 1.17 -0.75 4.39 5.17 1t43A1 THR 271 HB 0.10 -0.03 -0.02 -0.04 4.32 4.33 1t43A1 THR 271 HG23 -0.43 0.01 -0.26 -0.04 1.22 0.51 1t43A1 LEU 272 H -0.20 0.52 0.41 -0.55 8.37 8.55 1t43A1 LEU 272 HA -0.18 0.40 1.05 -0.75 4.35 4.86 1t43A1 LEU 272 HB2 0.22 0.02 0.05 -0.04 1.64 1.89 1t43A1 LEU 272 HB3 0.07 -0.07 -0.07 -0.04 1.64 1.53 1t43A1 LEU 272 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 1t43A1 LEU 272 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.74 1t43A1 LEU 272 HD23 -0.01 -0.04 -0.19 -0.04 0.89 0.61 1t43A1 GLY 273 H 0.14 0.41 0.32 -0.55 8.43 8.75 1t43A1 GLY 273 HA2 -0.02 0.21 0.41 -0.51 4.01 4.11 1t43A1 GLY 273 HA3 -0.06 0.08 0.34 -0.51 4.01 3.86 1t43A1 ARG 274 H -0.08 0.11 0.09 -0.55 8.46 8.04 1t43A1 ARG 274 HA -0.02 0.27 1.06 -0.75 4.34 4.89 1t43A1 ARG 274 HB2 -0.07 -0.23 -0.00 -0.04 1.90 1.56 1t43A1 ARG 274 HB3 -0.80 0.33 -0.27 -0.04 1.80 1.02 1t43A1 ARG 274 HG2 -0.82 -0.08 -0.08 -0.04 1.67 0.65 1t43A1 ARG 274 HG3 0.02 -0.14 0.02 -0.04 1.67 1.53 1t43A1 ARG 274 HD2 -0.01 -0.09 0.06 -0.04 3.22 3.13 1t43A1 ARG 274 HD3 -0.94 0.34 -0.04 -0.04 3.22 2.55 1t43A1 TYR 275 H 0.14 0.23 0.10 -0.55 8.29 8.21 1t43A1 TYR 275 HA 0.15 0.22 0.96 -0.75 4.56 5.14 1t43A1 TYR 275 HB2 0.04 0.09 0.04 -0.04 3.06 3.19 1t43A1 TYR 275 HB3 0.02 -0.14 0.17 -0.04 2.98 2.99 1t43A1 TYR 275 HD2 0.02 -0.05 -0.02 -0.04 7.15 7.06 1t43A1 TYR 275 HE2 -0.01 0.08 0.01 -0.04 6.85 6.89