============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 1 1.040 1.739 3.392 -1.533 -99.200 -91.000 TRP6 1 1.020 2.585 4.678 -3.306 -99.200 -91.000 HIS 41 0.900 -0.133 -14.839 -18.309 -99.200 -91.000 TYR 56 0.840 0.201 -23.500 -13.030 -99.200 -91.000 TRP 59 1.040 -4.745 -21.185 -7.954 -99.200 -91.000 TRP6 59 1.020 -4.788 -20.231 -10.099 -99.200 -91.000 TRP 63 1.040 -8.219 -18.586 -11.310 -99.200 -91.000 TRP6 63 1.020 -6.883 -17.967 -13.140 -99.200 -91.000 HIS 80 0.900 -20.602 -12.387 -9.707 -99.200 -91.000 PHE 130 1.000 -2.479 -21.269 -2.002 -99.200 -91.000 TRP 143 1.040 9.725 -29.847 6.316 -99.200 -91.000 TRP6 143 1.020 8.697 -30.938 4.509 -99.200 -91.000 PHE 154 1.000 21.051 -31.925 16.570 -99.200 -91.000 PHE 157 1.000 13.513 -29.983 15.770 -99.200 -91.000 PHE 183 1.000 18.100 -31.034 12.435 -99.200 -91.000 TYR 211 0.840 29.809 -31.530 12.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1dA19 TRP 11 H 0.34 0.16 0.04 -0.55 7.97 7.97 1d1dA19 TRP 11 HA 0.00 -0.09 0.18 -0.75 4.62 3.96 1d1dA19 TRP 11 HB2 -0.00 -0.01 0.09 -0.04 3.23 3.26 1d1dA19 TRP 11 HB3 -0.00 -0.03 -0.05 -0.04 3.23 3.10 1d1dA19 TRP 11 HD1 0.00 0.02 0.02 -0.04 7.22 7.22 1d1dA19 TRP 11 HE1 0.00 -0.00 0.01 -0.04 10.20 10.17 1d1dA19 TRP 11 HE3 0.00 -0.01 -0.04 -0.04 7.59 7.50 1d1dA19 TRP 11 HZ2 0.00 -0.00 -0.00 -0.04 7.44 7.40 1d1dA19 TRP 11 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.06 1d1dA19 TRP 11 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 1d1dA19 THR 12 H 0.02 0.18 0.01 -0.55 8.28 7.94 1d1dA19 THR 12 HA 0.07 0.20 0.90 -0.75 4.39 4.80 1d1dA19 THR 12 HB 0.01 0.02 0.10 -0.04 4.32 4.41 1d1dA19 THR 12 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1d1dA19 PRO 13 HA 0.01 0.08 0.54 -0.51 4.44 4.55 1d1dA19 PRO 13 HB2 0.03 -0.00 -0.11 -0.04 2.28 2.15 1d1dA19 PRO 13 HB3 0.05 0.03 0.03 -0.04 2.02 2.09 1d1dA19 PRO 13 HG2 0.04 -0.02 0.03 -0.04 2.03 2.04 1d1dA19 PRO 13 HG3 0.08 0.05 0.00 -0.04 2.03 2.12 1d1dA19 PRO 13 HD2 0.05 0.10 0.19 -0.04 3.68 3.98 1d1dA19 PRO 13 HD3 0.11 0.22 -0.05 -0.04 3.65 3.90 1d1dA19 LEU 14 H -0.01 0.13 0.14 -0.55 8.37 8.09 1d1dA19 LEU 14 HA -0.02 0.16 0.68 -0.75 4.35 4.42 1d1dA19 LEU 14 HB2 -0.02 0.10 0.10 -0.04 1.64 1.78 1d1dA19 LEU 14 HB3 -0.01 -0.06 0.22 -0.04 1.64 1.75 1d1dA19 LEU 14 HG -0.02 -0.09 -0.00 -0.04 1.64 1.48 1d1dA19 LEU 14 HD13 -0.03 -0.00 -0.28 -0.04 0.93 0.57 1d1dA19 LEU 14 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.78 1d1dA19 GLU 15 H -0.02 0.32 0.22 -0.55 8.60 8.59 1d1dA19 GLU 15 HA -0.01 0.28 0.89 -0.75 4.29 4.69 1d1dA19 GLU 15 HB2 -0.01 -0.17 0.06 -0.04 2.09 1.94 1d1dA19 GLU 15 HB3 -0.00 0.12 -0.04 -0.04 1.99 2.02 1d1dA19 GLU 15 HG2 -0.00 0.21 -0.09 -0.04 2.34 2.42 1d1dA19 GLU 15 HG3 -0.00 -0.22 -0.00 -0.04 2.34 2.08 1d1dA19 PRO 16 HA -0.04 0.17 0.54 -0.51 4.44 4.60 1d1dA19 PRO 16 HB2 -0.03 0.09 -0.02 -0.04 2.28 2.28 1d1dA19 PRO 16 HB3 -0.03 0.10 0.06 -0.04 2.02 2.10 1d1dA19 PRO 16 HG2 -0.01 0.06 0.10 -0.04 2.03 2.13 1d1dA19 PRO 16 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 1d1dA19 PRO 16 HD2 -0.01 0.07 0.25 -0.04 3.68 3.94 1d1dA19 PRO 16 HD3 -0.02 0.23 0.23 -0.04 3.65 4.05 1d1dA19 LYS 17 H -0.01 0.17 -0.00 -0.55 8.42 8.02 1d1dA19 LYS 17 HA -0.01 0.15 0.39 -0.75 4.32 4.09 1d1dA19 LYS 17 HB2 -0.00 0.08 0.02 -0.04 1.87 1.93 1d1dA19 LYS 17 HB3 -0.01 0.04 0.10 -0.04 1.79 1.88 1d1dA19 LYS 17 HG2 -0.00 -0.26 0.05 -0.04 1.46 1.21 1d1dA19 LYS 17 HG3 -0.00 0.09 -0.07 -0.04 1.46 1.43 1d1dA19 LYS 17 HD2 -0.00 0.04 0.02 -0.04 1.69 1.71 1d1dA19 LYS 17 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1d1dA19 LYS 17 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1d1dA19 LYS 17 HE3 0.00 0.03 -0.03 -0.04 2.99 2.96 1d1dA19 LEU 18 H -0.01 0.04 -0.31 -0.55 8.37 7.54 1d1dA19 LEU 18 HA -0.01 0.12 0.48 -0.75 4.35 4.20 1d1dA19 LEU 18 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 1d1dA19 LEU 18 HB3 -0.00 0.09 0.01 -0.04 1.64 1.69 1d1dA19 LEU 18 HG 0.00 -0.11 -0.01 -0.04 1.64 1.49 1d1dA19 LEU 18 HD13 0.02 0.04 0.03 -0.04 0.93 0.97 1d1dA19 LEU 18 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1d1dA19 ILE 19 H -0.03 0.44 -0.10 -0.55 8.25 8.01 1d1dA19 ILE 19 HA -0.05 0.04 0.40 -0.75 4.18 3.82 1d1dA19 ILE 19 HB -0.05 -0.02 0.25 -0.04 1.89 2.02 1d1dA19 ILE 19 HG12 -0.07 -0.00 0.04 -0.04 1.49 1.41 1d1dA19 ILE 19 HG13 -0.05 0.02 0.14 -0.04 1.21 1.28 1d1dA19 ILE 19 HG23 -0.09 -0.00 -0.07 -0.04 0.93 0.73 1d1dA19 ILE 19 HD13 -0.07 -0.04 -0.12 -0.04 0.88 0.61 1d1dA19 THR 20 H -0.03 0.77 -0.25 -0.55 8.28 8.22 1d1dA19 THR 20 HA -0.03 0.07 0.44 -0.75 4.39 4.11 1d1dA19 THR 20 HB -0.02 0.05 0.17 -0.04 4.32 4.48 1d1dA19 THR 20 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1d1dA19 ARG 21 H -0.01 0.40 -0.25 -0.55 8.46 8.05 1d1dA19 ARG 21 HA -0.00 0.04 0.44 -0.75 4.34 4.06 1d1dA19 ARG 21 HB2 -0.00 0.04 0.16 -0.04 1.90 2.05 1d1dA19 ARG 21 HB3 -0.00 0.05 0.26 -0.04 1.80 2.06 1d1dA19 ARG 21 HG2 0.00 -0.01 -0.28 -0.04 1.67 1.34 1d1dA19 ARG 21 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1d1dA19 ARG 21 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 1d1dA19 ARG 21 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 1d1dA19 LEU 22 H -0.02 0.79 0.00 -0.55 8.37 8.60 1d1dA19 LEU 22 HA -0.00 0.03 0.46 -0.75 4.35 4.09 1d1dA19 LEU 22 HB2 -0.02 0.14 0.12 -0.04 1.64 1.84 1d1dA19 LEU 22 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 1d1dA19 LEU 22 HG -0.00 -0.03 0.02 -0.04 1.64 1.59 1d1dA19 LEU 22 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1d1dA19 LEU 22 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.80 1d1dA19 ALA 23 H -0.03 0.65 -0.19 -0.55 8.40 8.29 1d1dA19 ALA 23 HA -0.02 -0.03 0.37 -0.75 4.34 3.91 1d1dA19 ALA 23 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.33 1d1dA19 ASP 24 H -0.00 0.43 -0.51 -0.55 8.40 7.77 1d1dA19 ASP 24 HA 0.02 0.02 0.40 -0.75 4.63 4.32 1d1dA19 ASP 24 HB2 0.01 0.24 0.27 -0.04 2.71 3.19 1d1dA19 ASP 24 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 1d1dA19 THR 25 H 0.01 0.42 -0.18 -0.55 8.28 7.98 1d1dA19 THR 25 HA 0.01 0.02 0.40 -0.75 4.39 4.08 1d1dA19 THR 25 HB 0.01 0.16 0.19 -0.04 4.32 4.64 1d1dA19 THR 25 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1d1dA19 VAL 26 H 0.01 0.48 -0.31 -0.55 8.24 7.88 1d1dA19 VAL 26 HA 0.02 -0.02 0.22 -0.75 4.13 3.60 1d1dA19 VAL 26 HB 0.03 0.28 0.16 -0.04 2.12 2.56 1d1dA19 VAL 26 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.92 1d1dA19 VAL 26 HG23 0.03 0.03 -0.02 -0.04 0.95 0.95 1d1dA19 ARG 27 H 0.01 0.48 -0.27 -0.55 8.46 8.13 1d1dA19 ARG 27 HA -0.02 -0.05 0.46 -0.75 4.34 3.98 1d1dA19 ARG 27 HB2 0.03 0.09 0.17 -0.04 1.90 2.14 1d1dA19 ARG 27 HB3 0.03 0.19 0.22 -0.04 1.80 2.19 1d1dA19 ARG 27 HG2 0.05 0.00 -0.20 -0.04 1.67 1.47 1d1dA19 ARG 27 HG3 0.01 -0.10 0.10 -0.04 1.67 1.65 1d1dA19 ARG 27 HD2 0.07 0.06 0.04 -0.04 3.22 3.35 1d1dA19 ARG 27 HD3 0.16 -0.05 0.00 -0.04 3.22 3.29 1d1dA19 THR 28 H 0.01 0.56 -0.01 -0.55 8.28 8.29 1d1dA19 THR 28 HA -0.01 0.01 0.47 -0.75 4.39 4.11 1d1dA19 THR 28 HB 0.04 0.01 0.08 -0.04 4.32 4.40 1d1dA19 THR 28 HG23 0.06 0.02 0.03 -0.04 1.22 1.29 1d1dA19 LYS 29 H -0.02 0.35 -0.56 -0.55 8.42 7.64 1d1dA19 LYS 29 HA -0.02 0.12 0.68 -0.75 4.32 4.34 1d1dA19 LYS 29 HB2 -0.00 0.03 -0.06 -0.04 1.87 1.80 1d1dA19 LYS 29 HB3 -0.01 -0.22 0.01 -0.04 1.79 1.54 1d1dA19 LYS 29 HG2 0.00 0.05 -0.11 -0.04 1.46 1.36 1d1dA19 LYS 29 HG3 0.01 -0.14 -0.15 -0.04 1.46 1.14 1d1dA19 LYS 29 HD2 0.00 -0.11 -0.00 -0.04 1.69 1.53 1d1dA19 LYS 29 HD3 0.00 0.12 -0.06 -0.04 1.68 1.70 1d1dA19 LYS 29 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1d1dA19 LYS 29 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.85 1d1dA19 GLY 30 H -0.07 0.19 -0.49 -0.55 8.43 7.52 1d1dA19 GLY 30 HA2 -0.15 -0.00 0.41 -0.51 4.01 3.76 1d1dA19 GLY 30 HA3 -0.11 0.07 0.60 -0.51 4.01 4.07 1d1dA19 LEU 31 H -0.09 0.13 0.19 -0.55 8.37 8.05 1d1dA19 LEU 31 HA -0.01 0.11 0.42 -0.75 4.35 4.12 1d1dA19 LEU 31 HB2 -0.02 0.00 0.14 -0.04 1.64 1.72 1d1dA19 LEU 31 HB3 -0.07 0.03 0.00 -0.04 1.64 1.56 1d1dA19 LEU 31 HG 0.10 -0.02 0.04 -0.04 1.64 1.72 1d1dA19 LEU 31 HD13 0.17 -0.03 -0.02 -0.04 0.93 1.02 1d1dA19 LEU 31 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.65 1d1dA19 ARG 32 H -0.10 -0.01 -0.24 -0.55 8.46 7.55 1d1dA19 ARG 32 HA -0.12 0.19 0.62 -0.75 4.34 4.28 1d1dA19 ARG 32 HB2 -0.09 -0.14 0.10 -0.04 1.90 1.74 1d1dA19 ARG 32 HB3 -0.08 0.01 -0.00 -0.04 1.80 1.69 1d1dA19 ARG 32 HG2 -0.08 0.04 -0.05 -0.04 1.67 1.54 1d1dA19 ARG 32 HG3 -0.06 0.08 0.01 -0.04 1.67 1.65 1d1dA19 ARG 32 HD2 -0.05 -0.03 0.02 -0.04 3.22 3.12 1d1dA19 ARG 32 HD3 -0.05 -0.03 0.07 -0.04 3.22 3.16 1d1dA19 SER 33 H -0.07 0.35 -0.64 -0.55 8.46 7.56 1d1dA19 SER 33 HA -0.04 0.16 0.70 -0.75 4.49 4.55 1d1dA19 SER 33 HB2 -0.05 0.26 0.23 -0.04 3.95 4.35 1d1dA19 SER 33 HB3 -0.02 -0.30 0.03 -0.04 3.93 3.60 1d1dA19 PRO 34 HA -0.01 0.14 0.55 -0.51 4.44 4.62 1d1dA19 PRO 34 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 1d1dA19 PRO 34 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1d1dA19 PRO 34 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 1d1dA19 PRO 34 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1d1dA19 PRO 34 HD2 -0.02 0.12 0.26 -0.04 3.68 4.00 1d1dA19 PRO 34 HD3 -0.02 0.22 0.25 -0.04 3.65 4.06 1d1dA19 ILE 35 H -0.00 0.26 0.01 -0.55 8.25 7.96 1d1dA19 ILE 35 HA 0.01 0.01 0.32 -0.75 4.18 3.77 1d1dA19 ILE 35 HB -0.00 0.09 0.09 -0.04 1.89 2.04 1d1dA19 ILE 35 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 1d1dA19 ILE 35 HG13 0.00 0.07 0.04 -0.04 1.21 1.28 1d1dA19 ILE 35 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 1d1dA19 ILE 35 HD13 0.01 -0.00 0.00 -0.04 0.88 0.85 1d1dA19 THR 36 H 0.01 0.21 -0.86 -0.55 8.28 7.09 1d1dA19 THR 36 HA 0.06 0.01 0.36 -0.75 4.39 4.06 1d1dA19 THR 36 HB 0.01 0.39 0.02 -0.04 4.32 4.70 1d1dA19 THR 36 HG23 0.21 -0.05 -0.08 -0.04 1.22 1.26 1d1dA19 MET 37 H 0.04 0.34 -0.06 -0.55 8.47 8.25 1d1dA19 MET 37 HA 0.15 0.03 0.40 -0.75 4.52 4.35 1d1dA19 MET 37 HB2 0.03 0.08 0.20 -0.04 2.15 2.41 1d1dA19 MET 37 HB3 0.04 -0.01 -0.02 -0.04 2.03 1.99 1d1dA19 MET 37 HG2 0.05 -0.01 -0.00 -0.04 2.63 2.63 1d1dA19 MET 37 HG3 0.11 -0.04 0.07 -0.04 2.56 2.65 1d1dA19 MET 37 HE3 0.18 0.03 0.02 -0.04 2.10 2.29 1d1dA19 ALA 38 H 0.03 0.48 -0.22 -0.55 8.40 8.15 1d1dA19 ALA 38 HA 0.03 0.05 0.40 -0.75 4.34 4.07 1d1dA19 ALA 38 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1d1dA19 GLU 39 H 0.03 0.80 -0.09 -0.55 8.60 8.79 1d1dA19 GLU 39 HA 0.01 -0.00 0.40 -0.75 4.29 3.94 1d1dA19 GLU 39 HB2 0.03 0.18 0.19 -0.04 2.09 2.45 1d1dA19 GLU 39 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.86 1d1dA19 GLU 39 HG2 0.01 -0.06 0.01 -0.04 2.34 2.25 1d1dA19 GLU 39 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 1d1dA19 VAL 40 H 0.05 0.84 -0.08 -0.55 8.24 8.50 1d1dA19 VAL 40 HA -0.04 -0.02 0.39 -0.75 4.13 3.70 1d1dA19 VAL 40 HB 0.09 0.10 0.16 -0.04 2.12 2.43 1d1dA19 VAL 40 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.70 1d1dA19 VAL 40 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 1d1dA19 GLU 41 H 0.03 0.61 -0.27 -0.55 8.60 8.42 1d1dA19 GLU 41 HA 0.02 0.00 0.31 -0.75 4.29 3.86 1d1dA19 GLU 41 HB2 0.03 0.24 0.19 -0.04 2.09 2.51 1d1dA19 GLU 41 HB3 0.02 -0.04 -0.05 -0.04 1.99 1.87 1d1dA19 GLU 41 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 1d1dA19 GLU 41 HG3 0.04 -0.05 -0.03 -0.04 2.34 2.27 1d1dA19 ALA 42 H 0.01 0.31 -0.62 -0.55 8.40 7.56 1d1dA19 ALA 42 HA 0.01 0.01 0.41 -0.75 4.34 4.01 1d1dA19 ALA 42 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 1d1dA19 LEU 43 H -0.01 0.43 -0.02 -0.55 8.37 8.22 1d1dA19 LEU 43 HA -0.01 0.06 0.49 -0.75 4.35 4.14 1d1dA19 LEU 43 HB2 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1d1dA19 LEU 43 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.59 1d1dA19 LEU 43 HG -0.04 0.23 0.22 -0.04 1.64 2.01 1d1dA19 LEU 43 HD13 -0.09 -0.03 -0.06 -0.04 0.93 0.72 1d1dA19 LEU 43 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1d1dA19 MET 44 H -0.02 0.70 -0.04 -0.55 8.47 8.56 1d1dA19 MET 44 HA -0.02 0.04 0.41 -0.75 4.52 4.19 1d1dA19 MET 44 HB2 -0.01 0.13 0.02 -0.04 2.15 2.25 1d1dA19 MET 44 HB3 0.00 -0.06 -0.01 -0.04 2.03 1.92 1d1dA19 MET 44 HG2 -0.05 -0.08 -0.00 -0.04 2.63 2.46 1d1dA19 MET 44 HG3 -0.07 -0.04 0.00 -0.04 2.56 2.41 1d1dA19 MET 44 HE3 -0.15 -0.03 -0.05 -0.04 2.10 1.82 1d1dA19 SER 45 H -0.00 0.13 -1.01 -0.55 8.46 7.03 1d1dA19 SER 45 HA 0.01 -0.06 0.30 -0.75 4.49 3.99 1d1dA19 SER 45 HB2 0.01 -0.19 0.07 -0.04 3.95 3.80 1d1dA19 SER 45 HB3 0.01 0.12 0.24 -0.04 3.93 4.26 1d1dA19 SER 46 H -0.01 0.18 -0.77 -0.55 8.46 7.31 1d1dA19 SER 46 HA -0.01 0.13 0.92 -0.75 4.49 4.77 1d1dA19 SER 46 HB2 -0.03 -0.02 0.00 -0.04 3.95 3.87 1d1dA19 SER 46 HB3 -0.03 0.06 -0.04 -0.04 3.93 3.88 1d1dA19 PRO 47 HA 0.01 0.12 0.43 -0.51 4.44 4.50 1d1dA19 PRO 47 HB2 0.01 -0.03 -0.05 -0.04 2.28 2.17 1d1dA19 PRO 47 HB3 0.01 -0.10 0.01 -0.04 2.02 1.90 1d1dA19 PRO 47 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1d1dA19 PRO 47 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1d1dA19 PRO 47 HD2 -0.03 0.08 0.20 -0.04 3.68 3.89 1d1dA19 PRO 47 HD3 -0.02 0.19 0.23 -0.04 3.65 4.01 1d1dA19 LEU 48 H 0.03 0.25 0.17 -0.55 8.37 8.27 1d1dA19 LEU 48 HA 0.00 0.10 0.63 -0.75 4.35 4.33 1d1dA19 LEU 48 HB2 -0.01 -0.14 0.07 -0.04 1.64 1.51 1d1dA19 LEU 48 HB3 -0.02 0.16 -0.11 -0.04 1.64 1.63 1d1dA19 LEU 48 HG -0.01 0.22 -0.15 -0.04 1.64 1.66 1d1dA19 LEU 48 HD13 0.02 0.04 -0.15 -0.04 0.93 0.81 1d1dA19 LEU 48 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 1d1dA19 LEU 49 H 0.03 0.08 0.14 -0.55 8.37 8.08 1d1dA19 LEU 49 HA 0.07 0.20 0.51 -0.75 4.35 4.37 1d1dA19 LEU 49 HB2 0.06 -0.07 0.16 -0.04 1.64 1.75 1d1dA19 LEU 49 HB3 0.10 -0.06 0.18 -0.04 1.64 1.82 1d1dA19 LEU 49 HG 0.03 -0.00 0.05 -0.04 1.64 1.68 1d1dA19 LEU 49 HD13 0.04 0.00 0.07 -0.04 0.93 1.00 1d1dA19 LEU 49 HD23 0.04 0.03 0.02 -0.04 0.89 0.95 1d1dA19 PRO 50 HA 0.28 0.15 0.56 -0.51 4.44 4.92 1d1dA19 PRO 50 HB2 0.52 0.09 0.03 -0.04 2.28 2.89 1d1dA19 PRO 50 HB3 0.44 0.06 0.13 -0.04 2.02 2.61 1d1dA19 PRO 50 HG2 0.18 0.09 0.08 -0.04 2.03 2.34 1d1dA19 PRO 50 HG3 0.15 0.17 0.11 -0.04 2.03 2.42 1d1dA19 PRO 50 HD2 0.13 0.02 0.28 -0.04 3.68 4.07 1d1dA19 PRO 50 HD3 0.12 0.17 0.27 -0.04 3.65 4.16 1d1dA19 HIS 51 H 0.24 0.16 -0.00 -0.55 8.41 8.26 1d1dA19 HIS 51 HA 0.12 0.17 0.48 -0.75 4.63 4.64 1d1dA19 HIS 51 HB2 0.08 0.07 0.15 -0.04 3.26 3.51 1d1dA19 HIS 51 HB3 0.04 -0.02 0.00 -0.04 3.20 3.18 1d1dA19 HIS 51 HD2 0.03 -0.01 -0.04 -0.04 6.97 6.90 1d1dA19 HIS 51 HE1 0.09 0.02 -0.00 -0.04 7.75 7.82 1d1dA19 ASP 52 H 0.08 0.06 -0.29 -0.55 8.40 7.71 1d1dA19 ASP 52 HA -0.06 0.08 0.34 -0.75 4.63 4.23 1d1dA19 ASP 52 HB2 0.00 0.04 0.03 -0.04 2.71 2.74 1d1dA19 ASP 52 HB3 -0.05 0.08 -0.08 -0.04 2.70 2.60 1d1dA19 VAL 53 H -0.05 0.21 -0.59 -0.55 8.24 7.25 1d1dA19 VAL 53 HA -0.24 0.06 0.34 -0.75 4.13 3.54 1d1dA19 VAL 53 HB -0.21 0.25 0.16 -0.04 2.12 2.28 1d1dA19 VAL 53 HG13 -0.41 0.00 -0.12 -0.04 0.97 0.41 1d1dA19 VAL 53 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.83 1d1dA19 THR 54 H -0.29 0.38 -0.20 -0.55 8.28 7.62 1d1dA19 THR 54 HA -0.94 0.06 0.43 -0.75 4.39 3.19 1d1dA19 THR 54 HB -0.00 -0.02 0.01 -0.04 4.32 4.27 1d1dA19 THR 54 HG23 -0.03 0.04 0.04 -0.04 1.22 1.23 1d1dA19 ASN 55 H -0.23 0.38 -0.24 -0.55 8.53 7.90 1d1dA19 ASN 55 HA -0.15 0.05 0.36 -0.75 4.76 4.27 1d1dA19 ASN 55 HB2 -0.13 -0.04 0.04 -0.04 2.88 2.71 1d1dA19 ASN 55 HB3 -0.15 0.04 0.14 -0.04 2.79 2.78 1d1dA19 ASN 55 HD21 -0.10 -0.01 -0.13 -0.04 7.03 6.75 1d1dA19 ASN 55 HD22 -0.08 -0.06 -0.24 -0.04 7.74 7.31 1d1dA19 LEU 56 H -0.24 0.78 -0.13 -0.55 8.37 8.24 1d1dA19 LEU 56 HA -0.17 -0.01 0.42 -0.75 4.35 3.84 1d1dA19 LEU 56 HB2 -0.15 -0.08 0.04 -0.04 1.64 1.41 1d1dA19 LEU 56 HB3 -0.24 0.13 0.17 -0.04 1.64 1.65 1d1dA19 LEU 56 HG -0.31 0.05 -0.26 -0.04 1.64 1.08 1d1dA19 LEU 56 HD13 -0.16 -0.03 -0.00 -0.04 0.93 0.70 1d1dA19 LEU 56 HD23 -0.15 -0.00 -0.06 -0.04 0.89 0.63 1d1dA19 MET 57 H -0.54 0.78 -0.03 -0.55 8.47 8.14 1d1dA19 MET 57 HA -0.59 -0.01 0.38 -0.75 4.52 3.54 1d1dA19 MET 57 HB2 -1.23 0.04 0.18 -0.04 2.15 1.10 1d1dA19 MET 57 HB3 -1.21 -0.03 -0.02 -0.04 2.03 0.72 1d1dA19 MET 57 HG2 -0.87 0.07 0.07 -0.04 2.63 1.86 1d1dA19 MET 57 HG3 -2.38 -0.06 -0.04 -0.04 2.56 0.05 1d1dA19 MET 57 HE3 -0.49 -0.01 -0.09 -0.04 2.10 1.47 1d1dA19 ARG 58 H -0.27 0.57 -0.30 -0.55 8.46 7.91 1d1dA19 ARG 58 HA 0.06 0.14 0.37 -0.75 4.34 4.15 1d1dA19 ARG 58 HB2 0.00 0.07 0.12 -0.04 1.90 2.05 1d1dA19 ARG 58 HB3 -0.11 0.08 0.07 -0.04 1.80 1.79 1d1dA19 ARG 58 HG2 -0.11 0.03 -0.09 -0.04 1.67 1.46 1d1dA19 ARG 58 HG3 -0.28 -0.08 -0.01 -0.04 1.67 1.25 1d1dA19 ARG 58 HD2 -0.24 -0.07 -0.03 -0.04 3.22 2.84 1d1dA19 ARG 58 HD3 -0.13 0.01 -0.04 -0.04 3.22 3.02 1d1dA19 VAL 59 H -0.16 0.29 -0.47 -0.55 8.24 7.36 1d1dA19 VAL 59 HA -0.07 0.00 0.42 -0.75 4.13 3.73 1d1dA19 VAL 59 HB -0.12 0.15 0.14 -0.04 2.12 2.26 1d1dA19 VAL 59 HG13 -0.06 -0.03 -0.19 -0.04 0.97 0.65 1d1dA19 VAL 59 HG23 -0.08 0.04 -0.01 -0.04 0.95 0.86 1d1dA19 ILE 60 H -0.18 0.52 0.02 -0.55 8.25 8.05 1d1dA19 ILE 60 HA -0.06 -0.02 0.45 -0.75 4.18 3.79 1d1dA19 ILE 60 HB -0.38 0.02 0.15 -0.04 1.89 1.64 1d1dA19 ILE 60 HG12 -0.12 -0.07 0.02 -0.04 1.49 1.28 1d1dA19 ILE 60 HG13 -0.21 0.17 0.02 -0.04 1.21 1.15 1d1dA19 ILE 60 HG23 -0.20 -0.03 -0.07 -0.04 0.93 0.59 1d1dA19 ILE 60 HD13 -0.30 -0.03 -0.07 -0.04 0.88 0.43 1d1dA19 LEU 61 H -0.11 1.16 -0.01 -0.55 8.37 8.87 1d1dA19 LEU 61 HA 0.07 0.06 0.93 -0.75 4.35 4.67 1d1dA19 LEU 61 HB2 0.14 -0.13 -0.08 -0.04 1.64 1.53 1d1dA19 LEU 61 HB3 0.29 -0.02 -0.09 -0.04 1.64 1.77 1d1dA19 LEU 61 HG -0.08 0.15 -0.07 -0.04 1.64 1.60 1d1dA19 LEU 61 HD13 0.16 -0.06 -0.31 -0.04 0.93 0.67 1d1dA19 LEU 61 HD23 -0.35 -0.14 0.02 -0.04 0.89 0.38 1d1dA19 GLY 62 H 0.05 0.04 0.11 -0.55 8.43 8.09 1d1dA19 GLY 62 HA2 0.01 0.20 0.36 -0.51 4.01 4.08 1d1dA19 GLY 62 HA3 0.04 -0.08 0.41 -0.51 4.01 3.88 1d1dA19 PRO 63 HA -0.03 0.15 0.57 -0.51 4.44 4.63 1d1dA19 PRO 63 HB2 -0.05 0.02 0.02 -0.04 2.28 2.22 1d1dA19 PRO 63 HB3 -0.16 0.06 0.12 -0.04 2.02 2.00 1d1dA19 PRO 63 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1d1dA19 PRO 63 HG3 -0.05 0.07 0.10 -0.04 2.03 2.11 1d1dA19 PRO 63 HD2 0.01 0.04 0.26 -0.04 3.68 3.95 1d1dA19 PRO 63 HD3 -0.02 0.22 0.25 -0.04 3.65 4.06 1d1dA19 ALA 64 H 0.05 0.14 -0.10 -0.55 8.40 7.94 1d1dA19 ALA 64 HA 0.08 0.09 0.44 -0.75 4.34 4.19 1d1dA19 ALA 64 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1d1dA19 PRO 65 HA 0.12 0.11 0.49 -0.51 4.44 4.64 1d1dA19 PRO 65 HB2 0.14 0.07 -0.08 -0.04 2.28 2.37 1d1dA19 PRO 65 HB3 0.09 0.09 0.04 -0.04 2.02 2.20 1d1dA19 PRO 65 HG2 0.10 0.07 -0.08 -0.04 2.03 2.08 1d1dA19 PRO 65 HG3 0.08 0.07 0.04 -0.04 2.03 2.18 1d1dA19 PRO 65 HD2 0.09 -0.03 -0.62 -0.04 3.68 3.08 1d1dA19 PRO 65 HD3 0.07 0.09 0.07 -0.04 3.65 3.85 1d1dA19 TYR 66 H 0.23 0.29 -0.61 -0.55 8.29 7.65 1d1dA19 TYR 66 HA 0.07 0.05 0.30 -0.75 4.56 4.22 1d1dA19 TYR 66 HB2 -0.04 0.41 0.13 -0.04 3.06 3.52 1d1dA19 TYR 66 HB3 0.03 0.05 0.19 -0.04 2.98 3.21 1d1dA19 TYR 66 HD2 -0.05 0.07 -0.14 -0.04 7.15 6.99 1d1dA19 TYR 66 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.72 1d1dA19 ALA 67 H 0.33 0.46 -0.29 -0.55 8.40 8.35 1d1dA19 ALA 67 HA 0.23 0.02 0.41 -0.75 4.34 4.24 1d1dA19 ALA 67 HB3 0.19 0.06 0.08 -0.04 1.41 1.69 1d1dA19 LEU 68 H 0.16 0.25 -0.51 -0.55 8.37 7.72 1d1dA19 LEU 68 HA 0.09 0.03 0.50 -0.75 4.35 4.22 1d1dA19 LEU 68 HB2 0.13 0.19 0.23 -0.04 1.64 2.14 1d1dA19 LEU 68 HB3 0.09 -0.00 0.06 -0.04 1.64 1.75 1d1dA19 LEU 68 HG 0.06 -0.04 0.04 -0.04 1.64 1.66 1d1dA19 LEU 68 HD13 0.09 -0.05 0.02 -0.04 0.93 0.95 1d1dA19 LEU 68 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 1d1dA19 TRP 69 H 0.28 0.51 -0.11 -0.55 7.97 8.10 1d1dA19 TRP 69 HA 0.04 0.12 0.44 -0.75 4.62 4.47 1d1dA19 TRP 69 HB2 0.06 0.03 0.02 -0.04 3.23 3.30 1d1dA19 TRP 69 HB3 -0.13 0.14 0.13 -0.04 3.23 3.33 1d1dA19 TRP 69 HD1 0.13 -0.03 -0.12 -0.04 7.22 7.16 1d1dA19 TRP 69 HE1 -0.25 0.23 0.11 -0.04 10.20 10.25 1d1dA19 TRP 69 HE3 -0.33 0.16 -0.34 -0.04 7.59 7.04 1d1dA19 TRP 69 HZ2 -1.29 -0.01 -0.04 -0.04 7.44 6.06 1d1dA19 TRP 69 HZ3 -0.20 -0.02 -0.07 -0.04 7.13 6.80 1d1dA19 TRP 69 HH2 -3.47 -0.00 -0.07 -0.04 7.19 3.60 1d1dA19 MET 70 H 0.23 0.51 -0.22 -0.55 8.47 8.43 1d1dA19 MET 70 HA 0.18 0.02 0.40 -0.75 4.52 4.36 1d1dA19 MET 70 HB2 0.07 0.12 0.19 -0.04 2.15 2.48 1d1dA19 MET 70 HB3 0.13 0.01 -0.04 -0.04 2.03 2.10 1d1dA19 MET 70 HG2 0.23 -0.03 -0.01 -0.04 2.63 2.79 1d1dA19 MET 70 HG3 0.43 -0.06 0.05 -0.04 2.56 2.94 1d1dA19 MET 70 HE3 0.36 -0.02 -0.01 -0.04 2.10 2.39 1d1dA19 ASP 71 H 0.05 0.44 -0.29 -0.55 8.40 8.06 1d1dA19 ASP 71 HA -0.00 0.02 0.43 -0.75 4.63 4.32 1d1dA19 ASP 71 HB2 0.04 0.17 0.21 -0.04 2.71 3.09 1d1dA19 ASP 71 HB3 0.00 0.07 0.06 -0.04 2.70 2.80 1d1dA19 ALA 72 H -0.06 0.54 -0.11 -0.55 8.40 8.22 1d1dA19 ALA 72 HA -0.07 0.02 0.48 -0.75 4.34 4.01 1d1dA19 ALA 72 HB3 -0.09 0.05 0.16 -0.04 1.41 1.48 1d1dA19 TRP 73 H -0.36 0.84 -0.10 -0.55 7.97 7.80 1d1dA19 TRP 73 HA -0.56 0.00 0.35 -0.75 4.62 3.66 1d1dA19 TRP 73 HB2 -2.33 0.20 0.12 -0.04 3.23 1.18 1d1dA19 TRP 73 HB3 -0.85 0.06 0.10 -0.04 3.23 2.50 1d1dA19 TRP 73 HD1 -0.36 -0.01 -0.15 -0.04 7.22 6.66 1d1dA19 TRP 73 HE1 0.02 0.02 0.02 -0.04 10.20 10.23 1d1dA19 TRP 73 HE3 0.01 0.03 -0.03 -0.04 7.59 7.57 1d1dA19 TRP 73 HZ2 0.14 -0.04 0.03 -0.04 7.44 7.53 1d1dA19 TRP 73 HZ3 0.26 -0.02 -0.02 -0.04 7.13 7.31 1d1dA19 TRP 73 HH2 0.19 -0.00 -0.03 -0.04 7.19 7.31 1d1dA19 GLY 74 H -0.14 0.46 -0.53 -0.55 8.43 7.67 1d1dA19 GLY 74 HA2 -0.33 -0.05 0.38 -0.51 4.01 3.51 1d1dA19 GLY 74 HA3 -0.15 0.12 0.30 -0.51 4.01 3.76 1d1dA19 VAL 75 H -0.12 0.43 -0.14 -0.55 8.24 7.87 1d1dA19 VAL 75 HA -0.09 0.00 0.48 -0.75 4.13 3.77 1d1dA19 VAL 75 HB -0.07 0.14 0.22 -0.04 2.12 2.37 1d1dA19 VAL 75 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 1d1dA19 VAL 75 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.88 1d1dA19 GLN 76 H -0.11 0.87 0.02 -0.55 8.47 8.71 1d1dA19 GLN 76 HA -0.05 0.02 0.37 -0.75 4.36 3.95 1d1dA19 GLN 76 HB2 -0.04 0.10 0.13 -0.04 2.15 2.30 1d1dA19 GLN 76 HB3 0.02 -0.08 0.00 -0.04 2.02 1.92 1d1dA19 GLN 76 HG2 0.00 0.04 -0.05 -0.04 2.40 2.35 1d1dA19 GLN 76 HG3 0.00 -0.05 0.01 -0.04 2.39 2.32 1d1dA19 GLN 76 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.80 1d1dA19 GLN 76 HE22 -0.03 0.00 -0.11 -0.04 7.69 7.52 1d1dA19 LEU 77 H -0.27 0.86 -0.13 -0.55 8.37 8.28 1d1dA19 LEU 77 HA -0.19 -0.00 0.43 -0.75 4.35 3.83 1d1dA19 LEU 77 HB2 -0.56 0.31 0.20 -0.04 1.64 1.55 1d1dA19 LEU 77 HB3 -0.37 -0.10 -0.00 -0.04 1.64 1.13 1d1dA19 LEU 77 HG -0.72 0.03 0.02 -0.04 1.64 0.93 1d1dA19 LEU 77 HD13 -1.25 -0.00 -0.08 -0.04 0.93 -0.44 1d1dA19 LEU 77 HD23 -0.19 -0.04 0.03 -0.04 0.89 0.65 1d1dA19 GLN 78 H -0.18 0.63 -0.19 -0.55 8.47 8.19 1d1dA19 GLN 78 HA -0.13 -0.10 0.43 -0.75 4.36 3.80 1d1dA19 GLN 78 HB2 -0.10 0.19 0.22 -0.04 2.15 2.41 1d1dA19 GLN 78 HB3 -0.09 -0.08 0.06 -0.04 2.02 1.88 1d1dA19 GLN 78 HG2 -0.11 -0.14 0.07 -0.04 2.40 2.18 1d1dA19 GLN 78 HG3 -0.15 0.15 0.14 -0.04 2.39 2.49 1d1dA19 GLN 78 HE21 -0.12 0.17 -0.16 -0.04 6.97 6.81 1d1dA19 GLN 78 HE22 -0.08 -0.04 -0.10 -0.04 7.69 7.43 1d1dA19 THR 79 H -0.10 0.49 -0.44 -0.55 8.28 7.68 1d1dA19 THR 79 HA -0.06 -0.01 0.43 -0.75 4.39 4.00 1d1dA19 THR 79 HB -0.05 0.18 0.25 -0.04 4.32 4.66 1d1dA19 THR 79 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.06 1d1dA19 VAL 80 H -0.12 0.45 -0.24 -0.55 8.24 7.78 1d1dA19 VAL 80 HA -0.34 0.06 0.48 -0.75 4.13 3.58 1d1dA19 VAL 80 HB -0.14 0.22 0.21 -0.04 2.12 2.38 1d1dA19 VAL 80 HG13 -0.21 -0.04 -0.08 -0.04 0.97 0.60 1d1dA19 VAL 80 HG23 0.01 0.00 0.03 -0.04 0.95 0.96 1d1dA19 ILE 81 H -0.17 0.43 -0.07 -0.55 8.25 7.90 1d1dA19 ILE 81 HA -0.17 -0.00 0.32 -0.75 4.18 3.57 1d1dA19 ILE 81 HB -0.12 0.09 0.11 -0.04 1.89 1.92 1d1dA19 ILE 81 HG12 -0.09 -0.27 -0.32 -0.04 1.49 0.77 1d1dA19 ILE 81 HG13 -0.09 -0.00 -0.49 -0.04 1.21 0.58 1d1dA19 ILE 81 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.65 1d1dA19 ILE 81 HD13 -0.12 0.08 -0.23 -0.04 0.88 0.57 1d1dA19 ALA 82 H -0.11 0.88 -0.03 -0.55 8.40 8.59 1d1dA19 ALA 82 HA -0.06 -0.00 0.38 -0.75 4.34 3.90 1d1dA19 ALA 82 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 1d1dA19 ALA 83 H -0.13 0.50 -0.44 -0.55 8.40 7.78 1d1dA19 ALA 83 HA 0.03 -0.01 0.42 -0.75 4.34 4.02 1d1dA19 ALA 83 HB3 0.02 0.02 0.18 -0.04 1.41 1.59 1d1dA19 ALA 84 H -0.24 0.53 -0.12 -0.55 8.40 8.02 1d1dA19 ALA 84 HA 0.12 0.19 0.60 -0.75 4.34 4.49 1d1dA19 ALA 84 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.43 1d1dA19 THR 85 H -0.05 0.61 -0.16 -0.55 8.28 8.14 1d1dA19 THR 85 HA -0.01 -0.03 0.34 -0.75 4.39 3.93 1d1dA19 THR 85 HB -0.04 0.05 0.17 -0.04 4.32 4.46 1d1dA19 THR 85 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 1d1dA19 ARG 86 H -0.01 0.59 -0.23 -0.55 8.46 8.26 1d1dA19 ARG 86 HA -0.00 0.00 0.50 -0.75 4.34 4.09 1d1dA19 ARG 86 HB2 0.01 0.12 0.19 -0.04 1.90 2.18 1d1dA19 ARG 86 HB3 0.01 -0.07 -0.03 -0.04 1.80 1.67 1d1dA19 ARG 86 HG2 -0.00 -0.06 0.02 -0.04 1.67 1.59 1d1dA19 ARG 86 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1d1dA19 ARG 86 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.06 1d1dA19 ARG 86 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12 1d1dA19 ASP 87 H 0.04 0.73 -0.00 -0.55 8.40 8.62 1d1dA19 ASP 87 HA 0.02 0.21 0.95 -0.75 4.63 5.05 1d1dA19 ASP 87 HB2 0.05 0.01 0.13 -0.04 2.71 2.86 1d1dA19 ASP 87 HB3 0.02 -0.06 -0.03 -0.04 2.70 2.59 1d1dA19 PRO 88 HA 0.03 0.11 0.58 -0.51 4.44 4.65 1d1dA19 PRO 88 HB2 0.01 -0.01 0.23 -0.04 2.28 2.47 1d1dA19 PRO 88 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1d1dA19 PRO 88 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1d1dA19 PRO 88 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1d1dA19 PRO 88 HD2 0.01 0.05 0.12 -0.04 3.68 3.82 1d1dA19 PRO 88 HD3 0.01 0.27 0.08 -0.04 3.65 3.97 1d1dA19 ARG 89 H 0.05 0.66 -0.20 -0.55 8.46 8.42 1d1dA19 ARG 89 HA 0.00 0.23 0.89 -0.75 4.34 4.71 1d1dA19 ARG 89 HB2 -0.01 0.02 -0.09 -0.04 1.90 1.78 1d1dA19 ARG 89 HB3 -0.03 -0.03 0.10 -0.04 1.80 1.79 1d1dA19 ARG 89 HG2 0.00 -0.04 -0.53 -0.04 1.67 1.06 1d1dA19 ARG 89 HG3 -0.01 -0.02 -0.11 -0.04 1.67 1.49 1d1dA19 ARG 89 HD2 -0.01 -0.01 0.06 -0.04 3.22 3.22 1d1dA19 ARG 89 HD3 -0.00 0.08 -0.04 -0.04 3.22 3.21 1d1dA19 HIS 90 H 0.12 0.14 0.17 -0.55 8.41 8.29 1d1dA19 HIS 90 HA -0.00 0.21 0.73 -0.75 4.63 4.81 1d1dA19 HIS 90 HB2 -0.01 0.08 0.22 -0.04 3.26 3.51 1d1dA19 HIS 90 HB3 -0.01 -0.17 0.04 -0.04 3.20 3.01 1d1dA19 HIS 90 HD2 -0.01 0.05 -0.26 -0.04 6.97 6.71 1d1dA19 HIS 90 HE1 -0.00 -0.02 0.04 -0.04 7.75 7.73 1d1dA19 PRO 91 HA 0.03 0.24 0.52 -0.51 4.44 4.71 1d1dA19 PRO 91 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.22 1d1dA19 PRO 91 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1d1dA19 PRO 91 HG2 0.03 -0.01 0.04 -0.04 2.03 2.05 1d1dA19 PRO 91 HG3 -0.03 0.09 0.09 -0.04 2.03 2.13 1d1dA19 PRO 91 HD2 0.09 0.00 0.24 -0.04 3.68 3.97 1d1dA19 PRO 91 HD3 -0.15 0.31 0.32 -0.04 3.65 4.09 1d1dA19 ALA 92 H 0.18 0.09 -0.18 -0.55 8.40 7.95 1d1dA19 ALA 92 HA 0.04 0.05 0.31 -0.75 4.34 3.99 1d1dA19 ALA 92 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 1d1dA19 ASN 93 H 0.06 0.19 -0.85 -0.55 8.53 7.39 1d1dA19 ASN 93 HA 0.00 -0.02 0.46 -0.75 4.76 4.45 1d1dA19 ASN 93 HB2 0.01 -0.23 0.03 -0.04 2.88 2.65 1d1dA19 ASN 93 HB3 0.03 -0.09 0.04 -0.04 2.79 2.73 1d1dA19 ASN 93 HD21 0.02 -0.14 -0.05 -0.04 7.03 6.82 1d1dA19 ASN 93 HD22 0.02 0.06 -0.13 -0.04 7.74 7.65 1d1dA19 GLY 94 H 0.00 -0.06 -0.09 -0.55 8.43 7.74 1d1dA19 GLY 94 HA2 0.01 0.20 0.38 -0.51 4.01 4.09 1d1dA19 GLY 94 HA3 0.00 -0.12 0.37 -0.51 4.01 3.75 1d1dA19 GLN 95 H 0.00 0.01 0.07 -0.55 8.47 8.00 1d1dA19 GLN 95 HA 0.00 0.14 0.40 -0.75 4.36 4.16 1d1dA19 GLN 95 HB2 0.00 -0.01 0.20 -0.04 2.15 2.30 1d1dA19 GLN 95 HB3 0.00 0.25 0.08 -0.04 2.02 2.31 1d1dA19 GLN 95 HG2 0.00 -0.15 -0.25 -0.04 2.40 1.96 1d1dA19 GLN 95 HG3 0.00 -0.02 0.00 -0.04 2.39 2.33 1d1dA19 GLN 95 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.89 1d1dA19 GLN 95 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1d1dA19 GLY 96 H 0.00 -0.05 0.14 -0.55 8.43 7.98 1d1dA19 GLY 96 HA2 -0.00 0.33 0.89 -0.51 4.01 4.71 1d1dA19 GLY 96 HA3 -0.00 -0.02 0.38 -0.51 4.01 3.85 1d1dA19 ARG 97 H -0.00 0.19 0.13 -0.55 8.46 8.23 1d1dA19 ARG 97 HA -0.00 0.22 0.63 -0.75 4.34 4.44 1d1dA19 ARG 97 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 1d1dA19 ARG 97 HB3 -0.00 0.02 0.03 -0.04 1.80 1.80 1d1dA19 ARG 97 HG2 -0.00 0.02 0.16 -0.04 1.67 1.81 1d1dA19 ARG 97 HG3 -0.00 0.03 0.11 -0.04 1.67 1.77 1d1dA19 ARG 97 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.19 1d1dA19 ARG 97 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 1d1dA19 GLY 98 H -0.00 -0.16 -0.38 -0.55 8.43 7.35 1d1dA19 GLY 98 HA2 -0.00 0.13 0.24 -0.51 4.01 3.87 1d1dA19 GLY 98 HA3 -0.00 0.11 0.38 -0.51 4.01 3.98 1d1dA19 GLU 99 H -0.00 0.04 -0.04 -0.55 8.60 8.04 1d1dA19 GLU 99 HA -0.01 0.21 0.68 -0.75 4.29 4.42 1d1dA19 GLU 99 HB2 -0.00 -0.29 0.21 -0.04 2.09 1.97 1d1dA19 GLU 99 HB3 -0.00 -0.06 0.13 -0.04 1.99 2.02 1d1dA19 GLU 99 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 1d1dA19 GLU 99 HG3 -0.00 -0.08 0.06 -0.04 2.34 2.28 1d1dA19 ARG 100 H -0.00 -0.05 0.03 -0.55 8.46 7.88 1d1dA19 ARG 100 HA -0.00 -0.01 0.35 -0.75 4.34 3.92 1d1dA19 ARG 100 HB2 -0.01 -0.08 -0.44 -0.04 1.90 1.33 1d1dA19 ARG 100 HB3 -0.02 0.19 0.05 -0.04 1.80 1.98 1d1dA19 ARG 100 HG2 -0.02 0.09 -0.04 -0.04 1.67 1.65 1d1dA19 ARG 100 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.54 1d1dA19 ARG 100 HD2 -0.01 0.09 -0.08 -0.04 3.22 3.18 1d1dA19 ARG 100 HD3 -0.01 -0.04 -0.10 -0.04 3.22 3.02 1d1dA19 THR 101 H -0.02 0.08 0.05 -0.55 8.28 7.84 1d1dA19 THR 101 HA -0.02 0.14 0.46 -0.75 4.39 4.22 1d1dA19 THR 101 HB -0.02 -0.06 -0.76 -0.04 4.32 3.44 1d1dA19 THR 101 HG23 -0.09 -0.00 -0.19 -0.04 1.22 0.90 1d1dA19 ASN 102 H -0.04 0.27 0.19 -0.55 8.53 8.40 1d1dA19 ASN 102 HA -0.06 0.25 0.80 -0.75 4.76 5.00 1d1dA19 ASN 102 HB2 -0.03 -0.02 0.04 -0.04 2.88 2.82 1d1dA19 ASN 102 HB3 -0.04 -0.19 0.06 -0.04 2.79 2.57 1d1dA19 ASN 102 HD21 -0.04 -0.16 0.09 -0.04 7.03 6.87 1d1dA19 ASN 102 HD22 -0.03 0.09 0.01 -0.04 7.74 7.77 1d1dA19 LEU 103 H -0.08 0.24 0.15 -0.55 8.37 8.14 1d1dA19 LEU 103 HA -0.13 0.16 0.44 -0.75 4.35 4.07 1d1dA19 LEU 103 HB2 -0.10 0.05 0.14 -0.04 1.64 1.68 1d1dA19 LEU 103 HB3 -0.10 0.01 0.06 -0.04 1.64 1.57 1d1dA19 LEU 103 HG -0.22 -0.01 -0.02 -0.04 1.64 1.35 1d1dA19 LEU 103 HD13 -0.18 0.02 -0.26 -0.04 0.93 0.47 1d1dA19 LEU 103 HD23 -0.15 0.03 0.00 -0.04 0.89 0.74 1d1dA19 ASP 104 H -0.06 0.15 -0.03 -0.55 8.40 7.91 1d1dA19 ASP 104 HA -0.06 0.10 0.35 -0.75 4.63 4.27 1d1dA19 ASP 104 HB2 -0.04 0.02 0.10 -0.04 2.71 2.74 1d1dA19 ASP 104 HB3 -0.03 0.07 -0.13 -0.04 2.70 2.57 1d1dA19 ARG 105 H -0.05 0.06 -0.55 -0.55 8.46 7.37 1d1dA19 ARG 105 HA -0.02 0.01 0.30 -0.75 4.34 3.88 1d1dA19 ARG 105 HB2 -0.03 -0.10 0.15 -0.04 1.90 1.88 1d1dA19 ARG 105 HB3 -0.03 0.09 -0.01 -0.04 1.80 1.82 1d1dA19 ARG 105 HG2 -0.01 0.08 0.04 -0.04 1.67 1.73 1d1dA19 ARG 105 HG3 -0.01 0.00 0.08 -0.04 1.67 1.70 1d1dA19 ARG 105 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.18 1d1dA19 ARG 105 HD3 -0.01 0.06 0.01 -0.04 3.22 3.23 1d1dA19 LEU 106 H -0.07 0.35 -0.34 -0.55 8.37 7.76 1d1dA19 LEU 106 HA 0.00 0.12 0.66 -0.75 4.35 4.38 1d1dA19 LEU 106 HB2 -0.14 0.09 0.14 -0.04 1.64 1.69 1d1dA19 LEU 106 HB3 -0.06 -0.02 0.07 -0.04 1.64 1.58 1d1dA19 LEU 106 HG -0.05 0.01 -0.01 -0.04 1.64 1.55 1d1dA19 LEU 106 HD13 -0.08 -0.02 0.00 -0.04 0.93 0.80 1d1dA19 LEU 106 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1d1dA19 LYS 107 H -0.07 0.25 -0.08 -0.55 8.42 7.96 1d1dA19 LYS 107 HA -0.08 0.04 0.36 -0.75 4.32 3.89 1d1dA19 LYS 107 HB2 -0.04 0.10 0.27 -0.04 1.87 2.17 1d1dA19 LYS 107 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.73 1d1dA19 LYS 107 HG2 -0.13 0.22 -0.21 -0.04 1.46 1.31 1d1dA19 LYS 107 HG3 -0.07 -0.09 -0.07 -0.04 1.46 1.19 1d1dA19 LYS 107 HD2 -0.06 -0.00 0.00 -0.04 1.69 1.59 1d1dA19 LYS 107 HD3 -0.23 0.04 -0.02 -0.04 1.68 1.43 1d1dA19 LYS 107 HE2 -0.24 0.03 -0.05 -0.04 2.99 2.70 1d1dA19 LYS 107 HE3 -0.13 -0.08 -0.09 -0.04 2.99 2.65 1d1dA19 GLY 108 H -0.00 0.34 -0.31 -0.55 8.43 7.92 1d1dA19 GLY 108 HA2 0.02 0.09 0.24 -0.51 4.01 3.85 1d1dA19 GLY 108 HA3 0.03 0.16 0.72 -0.51 4.01 4.41 1d1dA19 LEU 109 H -0.00 0.12 -0.18 -0.55 8.37 7.76 1d1dA19 LEU 109 HA -0.01 0.13 0.44 -0.75 4.35 4.16 1d1dA19 LEU 109 HB2 -0.00 -0.01 -0.00 -0.04 1.64 1.58 1d1dA19 LEU 109 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.57 1d1dA19 LEU 109 HG 0.00 -0.00 -0.01 -0.04 1.64 1.59 1d1dA19 LEU 109 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1d1dA19 LEU 109 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 1d1dA19 ALA 110 H -0.01 0.01 -0.65 -0.55 8.40 7.21 1d1dA19 ALA 110 HA -0.01 -0.01 0.31 -0.75 4.34 3.88 1d1dA19 ALA 110 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.36 1d1dA19 ASP 111 H -0.01 0.09 0.16 -0.55 8.40 8.10 1d1dA19 ASP 111 HA -0.01 0.03 0.39 -0.75 4.63 4.30 1d1dA19 ASP 111 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.83 1d1dA19 ASP 111 HB3 -0.00 0.04 -0.01 -0.04 2.70 2.69 1d1dA19 GLY 112 H -0.01 0.12 0.21 -0.55 8.43 8.21 1d1dA19 GLY 112 HA2 -0.00 0.00 0.35 -0.51 4.01 3.85 1d1dA19 GLY 112 HA3 -0.00 0.19 0.65 -0.51 4.01 4.33 1d1dA19 MET 113 H -0.01 0.77 -0.29 -0.55 8.47 8.39 1d1dA19 MET 113 HA -0.00 0.11 0.83 -0.75 4.52 4.71 1d1dA19 MET 113 HB2 -0.00 0.09 -0.04 -0.04 2.15 2.16 1d1dA19 MET 113 HB3 0.00 -0.07 0.15 -0.04 2.03 2.08 1d1dA19 MET 113 HG2 0.00 0.03 0.07 -0.04 2.63 2.69 1d1dA19 MET 113 HG3 -0.00 0.01 -0.27 -0.04 2.56 2.26 1d1dA19 MET 113 HE3 0.01 0.04 0.03 -0.04 2.10 2.14 1d1dA19 VAL 114 H -0.01 -0.02 -0.05 -0.55 8.24 7.61 1d1dA19 VAL 114 HA -0.05 0.19 0.85 -0.75 4.13 4.37 1d1dA19 VAL 114 HB -0.02 -0.05 0.03 -0.04 2.12 2.04 1d1dA19 VAL 114 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.86 1d1dA19 VAL 114 HG23 -0.01 0.06 -0.21 -0.04 0.95 0.74 1d1dA19 GLY 115 H -0.06 0.20 0.11 -0.55 8.43 8.13 1d1dA19 GLY 115 HA2 -0.03 0.00 0.30 -0.51 4.01 3.78 1d1dA19 GLY 115 HA3 -0.02 0.11 0.45 -0.51 4.01 4.04 1d1dA19 ASN 116 H -0.02 0.21 -0.81 -0.55 8.53 7.37 1d1dA19 ASN 116 HA -0.00 0.23 0.94 -0.75 4.76 5.17 1d1dA19 ASN 116 HB2 -0.01 0.14 -0.27 -0.04 2.88 2.70 1d1dA19 ASN 116 HB3 -0.00 -0.13 -0.05 -0.04 2.79 2.57 1d1dA19 ASN 116 HD21 -0.00 0.06 -0.11 -0.04 7.03 6.94 1d1dA19 ASN 116 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.63 1d1dA19 PRO 117 HA 0.01 0.17 0.60 -0.51 4.44 4.72 1d1dA19 PRO 117 HB2 0.01 0.04 0.15 -0.04 2.28 2.45 1d1dA19 PRO 117 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 1d1dA19 PRO 117 HG2 0.01 -0.00 0.17 -0.04 2.03 2.16 1d1dA19 PRO 117 HG3 0.01 0.12 0.08 -0.04 2.03 2.20 1d1dA19 PRO 117 HD2 0.00 0.09 0.20 -0.04 3.68 3.94 1d1dA19 PRO 117 HD3 0.00 0.31 0.04 -0.04 3.65 3.96 1d1dA19 GLN 118 H 0.01 0.20 0.14 -0.55 8.47 8.28 1d1dA19 GLN 118 HA 0.00 0.09 0.38 -0.75 4.36 4.08 1d1dA19 GLN 118 HB2 -0.00 0.08 0.03 -0.04 2.15 2.22 1d1dA19 GLN 118 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 1d1dA19 GLN 118 HG2 0.00 0.03 0.09 -0.04 2.40 2.48 1d1dA19 GLN 118 HG3 0.00 -0.22 0.08 -0.04 2.39 2.21 1d1dA19 GLN 118 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 1d1dA19 GLN 118 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1d1dA19 GLY 119 H 0.00 0.01 -0.47 -0.55 8.43 7.42 1d1dA19 GLY 119 HA2 0.00 0.10 0.35 -0.51 4.01 3.95 1d1dA19 GLY 119 HA3 0.00 0.09 0.17 -0.51 4.01 3.75 1d1dA19 GLN 120 H 0.00 0.23 -0.43 -0.55 8.47 7.73 1d1dA19 GLN 120 HA 0.00 0.08 0.43 -0.75 4.36 4.12 1d1dA19 GLN 120 HB2 -0.00 0.12 0.40 -0.04 2.15 2.63 1d1dA19 GLN 120 HB3 0.01 0.10 0.43 -0.04 2.02 2.52 1d1dA19 GLN 120 HG2 0.02 -0.06 -0.25 -0.04 2.40 2.08 1d1dA19 GLN 120 HG3 0.01 -0.07 0.07 -0.04 2.39 2.37 1d1dA19 GLN 120 HE21 0.05 -0.01 0.04 -0.04 6.97 7.01 1d1dA19 GLN 120 HE22 0.06 -0.03 0.10 -0.04 7.69 7.78 1d1dA19 ALA 121 H 0.01 0.43 -0.10 -0.55 8.40 8.20 1d1dA19 ALA 121 HA 0.01 0.05 0.46 -0.75 4.34 4.11 1d1dA19 ALA 121 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1d1dA19 ALA 122 H 0.00 0.26 -0.51 -0.55 8.40 7.60 1d1dA19 ALA 122 HA -0.00 0.06 0.47 -0.75 4.34 4.12 1d1dA19 ALA 122 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1d1dA19 LEU 123 H 0.00 0.25 -0.58 -0.55 8.37 7.50 1d1dA19 LEU 123 HA 0.00 0.05 0.64 -0.75 4.35 4.29 1d1dA19 LEU 123 HB2 0.00 0.14 0.07 -0.04 1.64 1.81 1d1dA19 LEU 123 HB3 0.00 0.01 0.01 -0.04 1.64 1.62 1d1dA19 LEU 123 HG -0.00 -0.04 -0.00 -0.04 1.64 1.56 1d1dA19 LEU 123 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.72 1d1dA19 LEU 123 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.89 1d1dA19 LEU 124 H 0.01 0.28 -0.30 -0.55 8.37 7.81 1d1dA19 LEU 124 HA 0.01 0.09 0.93 -0.75 4.35 4.62 1d1dA19 LEU 124 HB2 0.02 -0.05 0.03 -0.04 1.64 1.60 1d1dA19 LEU 124 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 1d1dA19 LEU 124 HG 0.01 0.14 0.24 -0.04 1.64 2.00 1d1dA19 LEU 124 HD13 0.03 -0.05 -0.00 -0.04 0.93 0.87 1d1dA19 LEU 124 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1d1dA19 ARG 125 H 0.01 0.08 0.07 -0.55 8.46 8.06 1d1dA19 ARG 125 HA 0.00 0.13 0.32 -0.75 4.34 4.05 1d1dA19 ARG 125 HB2 0.00 0.07 0.06 -0.04 1.90 1.99 1d1dA19 ARG 125 HB3 0.00 0.01 0.08 -0.04 1.80 1.86 1d1dA19 ARG 125 HG2 0.01 0.06 -0.03 -0.04 1.67 1.67 1d1dA19 ARG 125 HG3 0.01 -0.13 -0.02 -0.04 1.67 1.49 1d1dA19 ARG 125 HD2 0.01 -0.21 -1.14 -0.04 3.22 1.84 1d1dA19 ARG 125 HD3 0.01 0.11 -0.24 -0.04 3.22 3.06 1d1dA19 PRO 126 HA 0.01 -0.01 0.62 -0.51 4.44 4.54 1d1dA19 PRO 126 HB2 -0.01 0.02 0.11 -0.04 2.28 2.37 1d1dA19 PRO 126 HB3 -0.01 0.04 0.12 -0.04 2.02 2.14 1d1dA19 PRO 126 HG2 -0.00 0.03 0.16 -0.04 2.03 2.17 1d1dA19 PRO 126 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 1d1dA19 PRO 126 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1d1dA19 PRO 126 HD3 -0.00 0.18 0.22 -0.04 3.65 4.01 1d1dA19 GLY 127 H 0.02 -0.03 0.24 -0.55 8.43 8.12 1d1dA19 GLY 127 HA2 0.02 0.08 0.40 -0.51 4.01 4.00 1d1dA19 GLY 127 HA3 0.02 0.20 0.37 -0.51 4.01 4.09 1d1dA19 GLU 128 H 0.03 0.42 0.12 -0.55 8.60 8.62 1d1dA19 GLU 128 HA 0.05 0.08 0.42 -0.75 4.29 4.09 1d1dA19 GLU 128 HB2 0.03 0.14 0.14 -0.04 2.09 2.35 1d1dA19 GLU 128 HB3 0.04 0.04 -0.02 -0.04 1.99 2.01 1d1dA19 GLU 128 HG2 0.03 -0.06 0.06 -0.04 2.34 2.33 1d1dA19 GLU 128 HG3 0.03 0.01 0.00 -0.04 2.34 2.34 1d1dA19 LEU 129 H 0.04 0.03 -0.13 -0.55 8.37 7.77 1d1dA19 LEU 129 HA 0.08 0.16 0.47 -0.75 4.35 4.30 1d1dA19 LEU 129 HB2 0.03 -0.03 0.05 -0.04 1.64 1.65 1d1dA19 LEU 129 HB3 0.04 0.19 0.11 -0.04 1.64 1.94 1d1dA19 LEU 129 HG 0.04 -0.07 0.06 -0.04 1.64 1.63 1d1dA19 LEU 129 HD13 0.01 0.05 -0.02 -0.04 0.93 0.93 1d1dA19 LEU 129 HD23 0.04 0.00 -0.20 -0.04 0.89 0.69 1d1dA19 VAL 130 H 0.04 0.13 -0.27 -0.55 8.24 7.59 1d1dA19 VAL 130 HA 0.04 0.13 0.38 -0.75 4.13 3.93 1d1dA19 VAL 130 HB 0.03 0.21 0.15 -0.04 2.12 2.47 1d1dA19 VAL 130 HG13 0.03 0.01 -0.05 -0.04 0.97 0.92 1d1dA19 VAL 130 HG23 0.02 0.00 0.01 -0.04 0.95 0.94 1d1dA19 ALA 131 H 0.07 0.30 -0.28 -0.55 8.40 7.94 1d1dA19 ALA 131 HA 0.08 0.05 0.44 -0.75 4.34 4.16 1d1dA19 ALA 131 HB3 0.08 0.05 0.13 -0.04 1.41 1.62 1d1dA19 ILE 132 H 0.12 0.47 -0.14 -0.55 8.25 8.15 1d1dA19 ILE 132 HA 0.32 0.01 0.49 -0.75 4.18 4.25 1d1dA19 ILE 132 HB 0.20 0.16 0.18 -0.04 1.89 2.38 1d1dA19 ILE 132 HG12 0.19 -0.05 0.05 -0.04 1.49 1.63 1d1dA19 ILE 132 HG13 0.13 0.13 0.13 -0.04 1.21 1.56 1d1dA19 ILE 132 HG23 0.62 -0.02 0.00 -0.04 0.93 1.49 1d1dA19 ILE 132 HD13 0.14 -0.01 -0.05 -0.04 0.88 0.91 1d1dA19 THR 133 H 0.11 0.63 -0.07 -0.55 8.28 8.41 1d1dA19 THR 133 HA 0.08 0.00 0.47 -0.75 4.39 4.19 1d1dA19 THR 133 HB 0.05 0.06 0.12 -0.04 4.32 4.52 1d1dA19 THR 133 HG23 0.02 0.08 0.01 -0.04 1.22 1.28 1d1dA19 ALA 134 H 0.09 0.67 -0.12 -0.55 8.40 8.49 1d1dA19 ALA 134 HA 0.07 0.07 0.46 -0.75 4.34 4.18 1d1dA19 ALA 134 HB3 0.07 0.07 0.09 -0.04 1.41 1.59 1d1dA19 SER 135 H 0.14 0.68 -0.09 -0.55 8.46 8.65 1d1dA19 SER 135 HA 0.10 0.03 0.42 -0.75 4.49 4.28 1d1dA19 SER 135 HB2 0.23 0.15 0.17 -0.04 3.95 4.46 1d1dA19 SER 135 HB3 0.22 -0.08 -0.06 -0.04 3.93 3.96 1d1dA19 ALA 136 H 0.20 0.53 -0.37 -0.55 8.40 8.22 1d1dA19 ALA 136 HA 0.02 -0.02 0.43 -0.75 4.34 4.02 1d1dA19 ALA 136 HB3 0.12 0.04 0.12 -0.04 1.41 1.64 1d1dA19 LEU 137 H 0.13 0.52 -0.25 -0.55 8.37 8.22 1d1dA19 LEU 137 HA 0.24 0.02 0.47 -0.75 4.35 4.32 1d1dA19 LEU 137 HB2 0.10 0.18 0.19 -0.04 1.64 2.06 1d1dA19 LEU 137 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.67 1d1dA19 LEU 137 HG 0.08 -0.07 -0.04 -0.04 1.64 1.57 1d1dA19 LEU 137 HD13 0.04 0.05 -0.09 -0.04 0.93 0.89 1d1dA19 LEU 137 HD23 0.10 -0.03 -0.02 -0.04 0.89 0.90 1d1dA19 GLN 138 H 0.11 0.41 -0.31 -0.55 8.47 8.13 1d1dA19 GLN 138 HA 0.07 0.05 0.44 -0.75 4.36 4.16 1d1dA19 GLN 138 HB2 0.07 0.10 0.20 -0.04 2.15 2.47 1d1dA19 GLN 138 HB3 0.03 -0.03 -0.05 -0.04 2.02 1.93 1d1dA19 GLN 138 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.34 1d1dA19 GLN 138 HG3 0.03 -0.03 0.02 -0.04 2.39 2.38 1d1dA19 GLN 138 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.90 1d1dA19 GLN 138 HE22 0.05 -0.00 -0.06 -0.04 7.69 7.63 1d1dA19 ALA 139 H 0.03 0.69 -0.13 -0.55 8.40 8.44 1d1dA19 ALA 139 HA -0.07 0.01 0.38 -0.75 4.34 3.91 1d1dA19 ALA 139 HB3 -0.56 0.03 -0.03 -0.04 1.41 0.81 1d1dA19 PHE 140 H 0.34 0.42 -0.38 -0.55 8.34 8.17 1d1dA19 PHE 140 HA 0.36 0.01 0.43 -0.75 4.62 4.67 1d1dA19 PHE 140 HB2 0.29 0.17 0.17 -0.04 3.15 3.75 1d1dA19 PHE 140 HB3 0.12 0.12 0.22 -0.04 3.06 3.48 1d1dA19 PHE 140 HD2 0.10 -0.02 -0.00 -0.04 7.28 7.31 1d1dA19 PHE 140 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.21 1d1dA19 PHE 140 HZ -0.02 0.03 -0.09 -0.04 7.32 7.20 1d1dA19 ARG 141 H 0.15 0.63 0.01 -0.55 8.46 8.70 1d1dA19 ARG 141 HA -0.21 0.05 0.34 -0.75 4.34 3.76 1d1dA19 ARG 141 HB2 -0.03 -0.04 0.05 -0.04 1.90 1.85 1d1dA19 ARG 141 HB3 0.01 0.01 0.13 -0.04 1.80 1.90 1d1dA19 ARG 141 HG2 0.07 0.13 0.24 -0.04 1.67 2.06 1d1dA19 ARG 141 HG3 0.01 0.06 -0.12 -0.04 1.67 1.58 1d1dA19 ARG 141 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1d1dA19 ARG 141 HD3 0.03 -0.06 0.02 -0.04 3.22 3.17 1d1dA19 GLU 142 H 0.03 0.22 -0.94 -0.55 8.60 7.37 1d1dA19 GLU 142 HA -0.01 0.05 0.39 -0.75 4.29 3.96 1d1dA19 GLU 142 HB2 -0.00 0.15 0.10 -0.04 2.09 2.30 1d1dA19 GLU 142 HB3 -0.00 0.17 0.11 -0.04 1.99 2.23 1d1dA19 GLU 142 HG2 -0.02 -0.08 -0.01 -0.04 2.34 2.20 1d1dA19 GLU 142 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1d1dA19 VAL 143 H 0.04 0.49 -0.04 -0.55 8.24 8.18 1d1dA19 VAL 143 HA 0.03 0.02 0.49 -0.75 4.13 3.91 1d1dA19 VAL 143 HB 0.14 0.16 0.19 -0.04 2.12 2.57 1d1dA19 VAL 143 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.90 1d1dA19 VAL 143 HG23 0.14 0.01 -0.21 -0.04 0.95 0.85 1d1dA19 ALA 144 H -0.15 0.45 -0.17 -0.55 8.40 7.98 1d1dA19 ALA 144 HA -0.11 0.07 0.40 -0.75 4.34 3.95 1d1dA19 ALA 144 HB3 -0.29 0.02 -0.01 -0.04 1.41 1.09 1d1dA19 ARG 145 H -0.08 0.73 -0.08 -0.55 8.46 8.48 1d1dA19 ARG 145 HA -0.04 0.05 0.37 -0.75 4.34 3.96 1d1dA19 ARG 145 HB2 -0.04 0.20 0.15 -0.04 1.90 2.16 1d1dA19 ARG 145 HB3 -0.03 -0.02 -0.04 -0.04 1.80 1.68 1d1dA19 ARG 145 HG2 -0.03 0.01 0.06 -0.04 1.67 1.67 1d1dA19 ARG 145 HG3 -0.03 -0.05 0.01 -0.04 1.67 1.56 1d1dA19 ARG 145 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 1d1dA19 ARG 145 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 1d1dA19 LEU 146 H -0.03 0.04 -1.09 -0.55 8.37 6.74 1d1dA19 LEU 146 HA -0.01 -0.03 0.34 -0.75 4.35 3.91 1d1dA19 LEU 146 HB2 0.00 0.07 0.27 -0.04 1.64 1.93 1d1dA19 LEU 146 HB3 -0.00 -0.14 0.16 -0.04 1.64 1.62 1d1dA19 LEU 146 HG 0.02 -0.08 0.06 -0.04 1.64 1.60 1d1dA19 LEU 146 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.72 1d1dA19 LEU 146 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 1d1dA19 ALA 147 H -0.01 0.19 -0.17 -0.55 8.40 7.86 1d1dA19 ALA 147 HA -0.01 0.11 0.33 -0.75 4.34 4.02 1d1dA19 ALA 147 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 1d1dA19 GLU 148 H 0.00 0.05 0.11 -0.55 8.60 8.22 1d1dA19 GLU 148 HA 0.00 0.09 0.54 -0.75 4.29 4.17 1d1dA19 GLU 148 HB2 0.01 -0.07 0.15 -0.04 2.09 2.13 1d1dA19 GLU 148 HB3 0.01 0.00 0.19 -0.04 1.99 2.15 1d1dA19 GLU 148 HG2 0.03 -0.09 0.03 -0.04 2.34 2.27 1d1dA19 GLU 148 HG3 0.01 0.26 -0.03 -0.04 2.34 2.55 1d1dA19 PRO 149 HA -0.04 0.15 0.51 -0.51 4.44 4.54 1d1dA19 PRO 149 HB2 -0.04 0.06 0.10 -0.04 2.28 2.35 1d1dA19 PRO 149 HB3 -0.03 0.04 0.14 -0.04 2.02 2.13 1d1dA19 PRO 149 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 1d1dA19 PRO 149 HG3 -0.01 0.04 0.13 -0.04 2.03 2.15 1d1dA19 PRO 149 HD2 0.00 -0.02 0.24 -0.04 3.68 3.86 1d1dA19 PRO 149 HD3 -0.00 0.36 0.42 -0.04 3.65 4.38 1d1dA19 ALA 150 H -0.09 0.13 0.17 -0.55 8.40 8.07 1d1dA19 ALA 150 HA -0.11 0.21 0.92 -0.75 4.34 4.61 1d1dA19 ALA 150 HB3 -0.14 0.02 0.13 -0.04 1.41 1.38 1d1dA19 GLY 151 H -0.39 0.14 0.19 -0.55 8.43 7.83 1d1dA19 GLY 151 HA2 -0.33 0.10 0.41 -0.51 4.01 3.67 1d1dA19 GLY 151 HA3 -2.00 0.02 0.37 -0.51 4.01 1.89 1d1dA19 PRO 152 HA -0.17 0.15 0.54 -0.51 4.44 4.45 1d1dA19 PRO 152 HB2 0.00 -0.01 -0.00 -0.04 2.28 2.23 1d1dA19 PRO 152 HB3 -0.04 0.07 0.12 -0.04 2.02 2.12 1d1dA19 PRO 152 HG2 0.07 0.03 0.02 -0.04 2.03 2.11 1d1dA19 PRO 152 HG3 0.01 0.11 0.09 -0.04 2.03 2.19 1d1dA19 PRO 152 HD2 0.15 0.04 0.14 -0.04 3.68 3.97 1d1dA19 PRO 152 HD3 -0.05 0.22 0.19 -0.04 3.65 3.97 1d1dA19 TRP 153 H 0.10 0.14 -0.23 -0.55 7.97 7.44 1d1dA19 TRP 153 HA -0.00 0.05 0.33 -0.75 4.62 4.25 1d1dA19 TRP 153 HB2 -0.02 0.02 0.02 -0.04 3.23 3.22 1d1dA19 TRP 153 HB3 -0.02 -0.01 0.00 -0.04 3.23 3.16 1d1dA19 TRP 153 HD1 0.02 0.09 -0.39 -0.04 7.22 6.90 1d1dA19 TRP 153 HE1 0.00 0.04 -0.08 -0.04 10.20 10.12 1d1dA19 TRP 153 HE3 -0.01 0.06 -0.07 -0.04 7.59 7.53 1d1dA19 TRP 153 HZ2 -0.00 0.02 0.01 -0.04 7.44 7.43 1d1dA19 TRP 153 HZ3 -0.01 0.01 -0.10 -0.04 7.13 6.99 1d1dA19 TRP 153 HH2 -0.00 0.10 0.01 -0.04 7.19 7.26 1d1dA19 ALA 154 H -0.84 0.16 -0.63 -0.55 8.40 6.55 1d1dA19 ALA 154 HA 0.01 0.04 0.37 -0.75 4.34 4.01 1d1dA19 ALA 154 HB3 -0.35 0.06 0.00 -0.04 1.41 1.07 1d1dA19 ASP 155 H -0.10 0.34 -0.30 -0.55 8.40 7.79 1d1dA19 ASP 155 HA 0.00 0.11 0.49 -0.75 4.63 4.47 1d1dA19 ASP 155 HB2 -0.05 -0.05 0.14 -0.04 2.71 2.71 1d1dA19 ASP 155 HB3 0.01 -0.04 -0.04 -0.04 2.70 2.58 1d1dA19 ILE 156 H 0.10 0.21 -0.38 -0.55 8.25 7.63 1d1dA19 ILE 156 HA 0.20 -0.02 0.61 -0.75 4.18 4.22 1d1dA19 ILE 156 HB 0.17 0.07 0.15 -0.04 1.89 2.23 1d1dA19 ILE 156 HG12 0.08 -0.03 -0.12 -0.04 1.49 1.37 1d1dA19 ILE 156 HG13 0.08 0.24 -0.12 -0.04 1.21 1.37 1d1dA19 ILE 156 HG23 0.01 -0.04 -0.15 -0.04 0.93 0.72 1d1dA19 ILE 156 HD13 0.07 -0.03 -0.15 -0.04 0.88 0.73 1d1dA19 THR 157 H 0.29 0.14 0.20 -0.55 8.28 8.36 1d1dA19 THR 157 HA 0.26 0.21 0.89 -0.75 4.39 4.99 1d1dA19 THR 157 HB 0.01 0.08 0.03 -0.04 4.32 4.40 1d1dA19 THR 157 HG23 0.09 0.06 -0.23 -0.04 1.22 1.10 1d1dA19 GLN 158 H -0.30 0.29 0.14 -0.55 8.47 8.06 1d1dA19 GLN 158 HA -1.73 0.05 0.70 -0.75 4.36 2.62 1d1dA19 GLN 158 HB2 -0.66 0.05 0.06 -0.04 2.15 1.55 1d1dA19 GLN 158 HB3 -0.34 -0.05 0.12 -0.04 2.02 1.71 1d1dA19 GLN 158 HG2 -0.85 0.00 0.05 -0.04 2.40 1.57 1d1dA19 GLN 158 HG3 -0.17 -0.02 0.01 -0.04 2.39 2.17 1d1dA19 GLN 158 HE21 -0.15 0.18 0.01 -0.04 6.97 6.97 1d1dA19 GLN 158 HE22 -0.08 -0.10 -0.06 -0.04 7.69 7.42 1d1dA19 GLY 159 H -0.31 0.17 0.24 -0.55 8.43 7.98 1d1dA19 GLY 159 HA2 -0.12 0.24 0.94 -0.51 4.01 4.56 1d1dA19 GLY 159 HA3 -0.10 0.01 0.33 -0.51 4.01 3.75 1d1dA19 PRO 160 HA -0.05 0.13 0.56 -0.51 4.44 4.58 1d1dA19 PRO 160 HB2 -0.03 0.06 0.02 -0.04 2.28 2.29 1d1dA19 PRO 160 HB3 -0.04 0.00 0.13 -0.04 2.02 2.07 1d1dA19 PRO 160 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 1d1dA19 PRO 160 HG3 -0.04 0.06 0.11 -0.04 2.03 2.13 1d1dA19 PRO 160 HD2 -0.04 0.09 0.26 -0.04 3.68 3.94 1d1dA19 PRO 160 HD3 -0.06 0.21 0.27 -0.04 3.65 4.03 1d1dA19 SER 161 H -0.03 0.11 -0.06 -0.55 8.46 7.93 1d1dA19 SER 161 HA -0.01 0.12 0.46 -0.75 4.49 4.30 1d1dA19 SER 161 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.97 1d1dA19 SER 161 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.85 1d1dA19 GLU 162 H -0.03 0.06 -0.53 -0.55 8.60 7.56 1d1dA19 GLU 162 HA 0.02 0.17 0.93 -0.75 4.29 4.66 1d1dA19 GLU 162 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.07 1d1dA19 GLU 162 HB3 0.08 0.01 0.00 -0.04 1.99 2.04 1d1dA19 GLU 162 HG2 0.06 0.04 -0.04 -0.04 2.34 2.36 1d1dA19 GLU 162 HG3 0.02 0.01 -0.33 -0.04 2.34 2.00 1d1dA19 SER 163 H 0.03 0.13 0.12 -0.55 8.46 8.20 1d1dA19 SER 163 HA 0.03 0.15 0.40 -0.75 4.49 4.33 1d1dA19 SER 163 HB2 0.02 0.14 0.13 -0.04 3.95 4.20 1d1dA19 SER 163 HB3 0.02 0.08 0.19 -0.04 3.93 4.18 1d1dA19 PHE 164 H 0.14 0.21 0.22 -0.55 8.34 8.35 1d1dA19 PHE 164 HA -0.09 0.16 0.41 -0.75 4.62 4.35 1d1dA19 PHE 164 HB2 -0.13 0.09 0.13 -0.04 3.15 3.19 1d1dA19 PHE 164 HB3 -0.09 -0.04 0.19 -0.04 3.06 3.08 1d1dA19 PHE 164 HD2 -0.26 0.01 -0.02 -0.04 7.28 6.97 1d1dA19 PHE 164 HE2 -0.71 0.06 -0.01 -0.04 7.38 6.68 1d1dA19 PHE 164 HZ 0.02 -0.02 -0.18 -0.04 7.32 7.10 1d1dA19 VAL 165 H -0.14 0.12 -0.07 -0.55 8.24 7.60 1d1dA19 VAL 165 HA -0.70 0.11 0.41 -0.75 4.13 3.19 1d1dA19 VAL 165 HB -0.20 0.02 0.07 -0.04 2.12 1.96 1d1dA19 VAL 165 HG13 -0.07 -0.03 -0.12 -0.04 0.97 0.71 1d1dA19 VAL 165 HG23 -0.19 0.02 -0.04 -0.04 0.95 0.70 1d1dA19 ASP 166 H -0.06 -0.01 -0.33 -0.55 8.40 7.46 1d1dA19 ASP 166 HA -0.04 0.08 0.33 -0.75 4.63 4.25 1d1dA19 ASP 166 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 1d1dA19 ASP 166 HB3 0.04 0.09 0.12 -0.04 2.70 2.91 1d1dA19 PHE 167 H 0.13 0.83 -0.18 -0.55 8.34 8.57 1d1dA19 PHE 167 HA 0.00 0.04 0.41 -0.75 4.62 4.32 1d1dA19 PHE 167 HB2 0.01 -0.03 0.01 -0.04 3.15 3.10 1d1dA19 PHE 167 HB3 -0.04 0.12 0.13 -0.04 3.06 3.22 1d1dA19 PHE 167 HD2 -0.04 0.02 -0.10 -0.04 7.28 7.13 1d1dA19 PHE 167 HE2 0.28 0.00 -0.39 -0.04 7.38 7.23 1d1dA19 PHE 167 HZ 0.23 0.24 -0.37 -0.04 7.32 7.37 1d1dA19 ALA 168 H -0.09 0.65 -0.14 -0.55 8.40 8.28 1d1dA19 ALA 168 HA 0.00 0.03 0.34 -0.75 4.34 3.96 1d1dA19 ALA 168 HB3 -0.30 -0.01 0.08 -0.04 1.41 1.14 1d1dA19 ASN 169 H -0.11 0.45 -0.51 -0.55 8.53 7.81 1d1dA19 ASN 169 HA -0.06 0.02 0.43 -0.75 4.76 4.41 1d1dA19 ASN 169 HB2 -0.06 0.27 0.22 -0.04 2.88 3.27 1d1dA19 ASN 169 HB3 -0.04 -0.03 -0.02 -0.04 2.79 2.65 1d1dA19 ASN 169 HD21 -0.07 0.02 -0.10 -0.04 7.03 6.84 1d1dA19 ASN 169 HD22 -0.06 -0.10 -0.09 -0.04 7.74 7.45 1d1dA19 ARG 170 H -0.09 0.43 -0.01 -0.55 8.46 8.24 1d1dA19 ARG 170 HA -0.04 0.02 0.37 -0.75 4.34 3.93 1d1dA19 ARG 170 HB2 -0.08 0.08 0.19 -0.04 1.90 2.06 1d1dA19 ARG 170 HB3 -0.04 0.01 -0.04 -0.04 1.80 1.69 1d1dA19 ARG 170 HG2 0.02 -0.00 0.02 -0.04 1.67 1.66 1d1dA19 ARG 170 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1d1dA19 ARG 170 HD2 -0.02 0.01 0.12 -0.04 3.22 3.29 1d1dA19 ARG 170 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1d1dA19 LEU 171 H -0.30 0.65 -0.27 -0.55 8.37 7.90 1d1dA19 LEU 171 HA -0.08 0.06 0.46 -0.75 4.35 4.03 1d1dA19 LEU 171 HB2 -0.83 0.10 -0.02 -0.04 1.64 0.85 1d1dA19 LEU 171 HB3 -0.15 0.01 0.05 -0.04 1.64 1.51 1d1dA19 LEU 171 HG 0.03 0.04 0.04 -0.04 1.64 1.71 1d1dA19 LEU 171 HD13 0.13 0.06 -0.10 -0.04 0.93 0.99 1d1dA19 LEU 171 HD23 -0.01 -0.05 -0.09 -0.04 0.89 0.70 1d1dA19 ILE 172 H -0.08 0.71 -0.07 -0.55 8.25 8.26 1d1dA19 ILE 172 HA -0.07 -0.06 0.44 -0.75 4.18 3.73 1d1dA19 ILE 172 HB -0.04 0.10 0.29 -0.04 1.89 2.20 1d1dA19 ILE 172 HG12 -0.04 -0.13 0.09 -0.04 1.49 1.37 1d1dA19 ILE 172 HG13 -0.00 0.04 0.15 -0.04 1.21 1.35 1d1dA19 ILE 172 HG23 -0.04 -0.03 -0.03 -0.04 0.93 0.79 1d1dA19 ILE 172 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.70 1d1dA19 LYS 173 H -0.04 0.84 -0.05 -0.55 8.42 8.62 1d1dA19 LYS 173 HA -0.01 -0.01 0.38 -0.75 4.32 3.93 1d1dA19 LYS 173 HB2 -0.02 0.07 0.10 -0.04 1.87 1.98 1d1dA19 LYS 173 HB3 -0.01 0.07 0.04 -0.04 1.79 1.85 1d1dA19 LYS 173 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 1d1dA19 LYS 173 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1d1dA19 LYS 173 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 1d1dA19 LYS 173 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.62 1d1dA19 LYS 173 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1d1dA19 LYS 173 HE3 0.01 0.00 -0.02 -0.04 2.99 2.93 1d1dA19 ALA 174 H 0.00 0.37 -0.48 -0.55 8.40 7.74 1d1dA19 ALA 174 HA 0.06 0.05 0.38 -0.75 4.34 4.08 1d1dA19 ALA 174 HB3 0.09 -0.02 0.08 -0.04 1.41 1.52 1d1dA19 VAL 175 H 0.04 0.79 0.02 -0.55 8.24 8.54 1d1dA19 VAL 175 HA 0.18 -0.06 0.35 -0.75 4.13 3.85 1d1dA19 VAL 175 HB -0.12 0.10 0.19 -0.04 2.12 2.24 1d1dA19 VAL 175 HG13 -0.34 -0.03 -0.09 -0.04 0.97 0.47 1d1dA19 VAL 175 HG23 -0.34 -0.03 -0.02 -0.04 0.95 0.51 1d1dA19 GLU 176 H -0.02 0.81 -0.10 -0.55 8.60 8.75 1d1dA19 GLU 176 HA -0.02 -0.04 0.39 -0.75 4.29 3.86 1d1dA19 GLU 176 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 1d1dA19 GLU 176 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.91 1d1dA19 GLU 176 HG2 -0.03 -0.05 0.06 -0.04 2.34 2.28 1d1dA19 GLU 176 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 1d1dA19 GLY 177 H 0.04 0.37 -0.53 -0.55 8.43 7.77 1d1dA19 GLY 177 HA2 0.03 0.06 0.72 -0.51 4.01 4.32 1d1dA19 GLY 177 HA3 0.04 -0.06 0.38 -0.51 4.01 3.86 1d1dA19 SER 178 H 0.09 0.50 -0.45 -0.55 8.46 8.05 1d1dA19 SER 178 HA 0.13 0.17 0.96 -0.75 4.49 5.00 1d1dA19 SER 178 HB2 0.48 -0.19 0.09 -0.04 3.95 4.29 1d1dA19 SER 178 HB3 0.37 0.13 -0.06 -0.04 3.93 4.32 1d1dA19 ASP 179 H 0.17 0.13 0.06 -0.55 8.40 8.21 1d1dA19 ASP 179 HA 0.09 0.15 0.64 -0.75 4.63 4.76 1d1dA19 ASP 179 HB2 0.08 -0.03 0.10 -0.04 2.71 2.82 1d1dA19 ASP 179 HB3 0.06 0.04 0.10 -0.04 2.70 2.87 1d1dA19 LEU 180 H 0.07 0.49 0.20 -0.55 8.37 8.59 1d1dA19 LEU 180 HA 0.09 0.17 0.91 -0.75 4.35 4.76 1d1dA19 LEU 180 HB2 -0.07 0.13 -0.07 -0.04 1.64 1.59 1d1dA19 LEU 180 HB3 -0.13 -0.06 -0.04 -0.04 1.64 1.37 1d1dA19 LEU 180 HG 0.30 0.03 -0.32 -0.04 1.64 1.60 1d1dA19 LEU 180 HD13 -1.41 -0.01 -0.09 -0.04 0.93 -0.62 1d1dA19 LEU 180 HD23 0.00 -0.01 0.08 -0.04 0.89 0.92 1d1dA19 PRO 181 HA 0.00 0.21 0.56 -0.51 4.44 4.70 1d1dA19 PRO 181 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 1d1dA19 PRO 181 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1d1dA19 PRO 181 HG2 -0.02 -0.06 0.07 -0.04 2.03 1.98 1d1dA19 PRO 181 HG3 0.01 0.10 0.08 -0.04 2.03 2.19 1d1dA19 PRO 181 HD2 -0.04 0.01 0.23 -0.04 3.68 3.84 1d1dA19 PRO 181 HD3 0.04 0.24 0.24 -0.04 3.65 4.13 1d1dA19 PRO 182 HA -0.03 0.12 0.56 -0.51 4.44 4.58 1d1dA19 PRO 182 HB2 -0.02 0.03 0.25 -0.04 2.28 2.49 1d1dA19 PRO 182 HB3 -0.01 0.07 0.15 -0.04 2.02 2.18 1d1dA19 PRO 182 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 1d1dA19 PRO 182 HG3 -0.00 0.06 0.13 -0.04 2.03 2.18 1d1dA19 PRO 182 HD2 -0.01 0.08 0.15 -0.04 3.68 3.87 1d1dA19 PRO 182 HD3 -0.00 0.17 0.24 -0.04 3.65 4.02 1d1dA19 SER 183 H -0.05 0.28 0.21 -0.55 8.46 8.35 1d1dA19 SER 183 HA -0.04 0.08 0.32 -0.75 4.49 4.10 1d1dA19 SER 183 HB2 -0.03 0.08 -0.53 -0.04 3.95 3.43 1d1dA19 SER 183 HB3 -0.03 -0.02 -0.16 -0.04 3.93 3.68 1d1dA19 ALA 184 H -0.07 0.30 0.06 -0.55 8.40 8.15 1d1dA19 ALA 184 HA -0.10 0.13 0.61 -0.75 4.34 4.23 1d1dA19 ALA 184 HB3 -0.11 0.03 0.12 -0.04 1.41 1.41 1d1dA19 ARG 185 H -0.11 0.02 -0.21 -0.55 8.46 7.60 1d1dA19 ARG 185 HA -0.24 0.10 0.60 -0.75 4.34 4.04 1d1dA19 ARG 185 HB2 -0.09 -0.04 0.16 -0.04 1.90 1.89 1d1dA19 ARG 185 HB3 -0.10 0.02 0.14 -0.04 1.80 1.82 1d1dA19 ARG 185 HG2 -0.14 0.04 -0.13 -0.04 1.67 1.40 1d1dA19 ARG 185 HG3 -0.15 -0.08 -0.11 -0.04 1.67 1.29 1d1dA19 ARG 185 HD2 -0.04 0.14 -0.04 -0.04 3.22 3.24 1d1dA19 ARG 185 HD3 -0.05 -0.08 -0.04 -0.04 3.22 3.00 1d1dA19 ALA 186 H -0.20 0.19 -0.08 -0.55 8.40 7.77 1d1dA19 ALA 186 HA -0.11 -0.01 0.45 -0.75 4.34 3.91 1d1dA19 ALA 186 HB3 -0.07 0.05 -0.06 -0.04 1.41 1.29 1d1dA19 PRO 187 HA -0.10 0.13 0.57 -0.51 4.44 4.53 1d1dA19 PRO 187 HB2 -0.07 0.05 0.02 -0.04 2.28 2.23 1d1dA19 PRO 187 HB3 -0.06 0.09 0.12 -0.04 2.02 2.13 1d1dA19 PRO 187 HG2 -0.09 0.00 0.14 -0.04 2.03 2.04 1d1dA19 PRO 187 HG3 -0.06 0.12 0.11 -0.04 2.03 2.15 1d1dA19 PRO 187 HD2 -0.14 -0.02 -0.16 -0.04 3.68 3.33 1d1dA19 PRO 187 HD3 -0.09 0.24 0.04 -0.04 3.65 3.81 1d1dA19 VAL 188 H -0.22 0.28 0.04 -0.55 8.24 7.79 1d1dA19 VAL 188 HA -0.18 0.14 0.46 -0.75 4.13 3.79 1d1dA19 VAL 188 HB -0.52 0.03 0.20 -0.04 2.12 1.79 1d1dA19 VAL 188 HG13 -0.92 0.00 -0.07 -0.04 0.97 -0.05 1d1dA19 VAL 188 HG23 -0.26 -0.02 0.13 -0.04 0.95 0.77 1d1dA19 ILE 189 H -0.30 0.04 -0.29 -0.55 8.25 7.14 1d1dA19 ILE 189 HA -0.35 0.15 0.38 -0.75 4.18 3.60 1d1dA19 ILE 189 HB -0.25 0.07 0.07 -0.04 1.89 1.74 1d1dA19 ILE 189 HG12 -0.19 0.06 -0.16 -0.04 1.49 1.16 1d1dA19 ILE 189 HG13 -0.32 -0.07 -0.05 -0.04 1.21 0.73 1d1dA19 ILE 189 HG23 -0.27 0.00 -0.13 -0.04 0.93 0.50 1d1dA19 ILE 189 HD13 -0.15 0.00 -0.03 -0.04 0.88 0.67 1d1dA19 ILE 190 H -0.31 0.38 -0.20 -0.55 8.25 7.57 1d1dA19 ILE 190 HA -0.65 0.00 0.35 -0.75 4.18 3.13 1d1dA19 ILE 190 HB -0.11 0.09 0.07 -0.04 1.89 1.90 1d1dA19 ILE 190 HG12 0.08 -0.10 -0.15 -0.04 1.49 1.28 1d1dA19 ILE 190 HG13 -0.12 -0.01 -0.18 -0.04 1.21 0.85 1d1dA19 ILE 190 HG23 0.06 0.01 -0.13 -0.04 0.93 0.82 1d1dA19 ILE 190 HD13 0.00 0.06 -0.52 -0.04 0.88 0.38 1d1dA19 ASP 191 H -0.18 0.68 -0.23 -0.55 8.40 8.13 1d1dA19 ASP 191 HA -0.02 0.03 0.30 -0.75 4.63 4.18 1d1dA19 ASP 191 HB2 -0.05 0.07 0.11 -0.04 2.71 2.79 1d1dA19 ASP 191 HB3 -0.07 0.00 0.12 -0.04 2.70 2.71 1d1dA19 CYS 192 H -0.17 0.45 -0.44 -0.55 8.50 7.79 1d1dA19 CYS 192 HA 0.13 0.04 0.32 -0.75 4.58 4.31 1d1dA19 CYS 192 HB2 -0.10 0.10 0.19 -0.04 2.97 3.12 1d1dA19 CYS 192 HB3 0.31 -0.00 -0.03 -0.04 2.97 3.21 1d1dA19 PHE 193 H -0.11 0.36 -0.36 -0.55 8.34 7.68 1d1dA19 PHE 193 HA 0.18 -0.03 0.33 -0.75 4.62 4.35 1d1dA19 PHE 193 HB2 0.11 0.27 0.12 -0.04 3.15 3.61 1d1dA19 PHE 193 HB3 0.09 -0.12 -0.05 -0.04 3.06 2.94 1d1dA19 PHE 193 HD2 0.38 -0.04 -0.08 -0.04 7.28 7.50 1d1dA19 PHE 193 HE2 0.16 -0.09 -0.11 -0.04 7.38 7.30 1d1dA19 PHE 193 HZ 0.01 -0.07 -0.03 -0.04 7.32 7.19 1d1dA19 ARG 194 H 0.16 0.41 -0.20 -0.55 8.46 8.27 1d1dA19 ARG 194 HA 0.08 0.03 0.59 -0.75 4.34 4.28 1d1dA19 ARG 194 HB2 0.05 -0.02 0.16 -0.04 1.90 2.05 1d1dA19 ARG 194 HB3 0.08 -0.07 0.05 -0.04 1.80 1.82 1d1dA19 ARG 194 HG2 0.04 -0.04 -0.03 -0.04 1.67 1.60 1d1dA19 ARG 194 HG3 0.05 0.36 -0.15 -0.04 1.67 1.89 1d1dA19 ARG 194 HD2 0.03 0.00 -0.02 -0.04 3.22 3.20 1d1dA19 ARG 194 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.19 1d1dA19 GLN 195 H 0.13 0.24 -0.96 -0.55 8.47 7.33 1d1dA19 GLN 195 HA 0.06 0.09 0.83 -0.75 4.36 4.58 1d1dA19 GLN 195 HB2 0.11 0.04 0.19 -0.04 2.15 2.46 1d1dA19 GLN 195 HB3 0.11 -0.00 0.02 -0.04 2.02 2.11 1d1dA19 GLN 195 HG2 0.06 -0.03 0.04 -0.04 2.40 2.43 1d1dA19 GLN 195 HG3 0.07 -0.08 -0.19 -0.04 2.39 2.16 1d1dA19 GLN 195 HE21 0.07 0.01 -0.06 -0.04 6.97 6.95 1d1dA19 GLN 195 HE22 0.07 -0.02 -0.03 -0.04 7.69 7.67 1d1dA19 LYS 196 H 0.11 0.34 -0.01 -0.55 8.42 8.31 1d1dA19 LYS 196 HA 0.03 0.08 0.56 -0.75 4.32 4.24 1d1dA19 LYS 196 HB2 0.05 0.11 -0.11 -0.04 1.87 1.88 1d1dA19 LYS 196 HB3 0.07 0.02 0.11 -0.04 1.79 1.95 1d1dA19 LYS 196 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 1d1dA19 LYS 196 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1d1dA19 LYS 196 HD2 0.04 0.03 0.06 -0.04 1.69 1.78 1d1dA19 LYS 196 HD3 0.02 -0.07 0.02 -0.04 1.68 1.60 1d1dA19 LYS 196 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1d1dA19 LYS 196 HE3 0.04 0.10 -0.00 -0.04 2.99 3.08 1d1dA19 SER 197 H 0.02 0.28 0.10 -0.55 8.46 8.32 1d1dA19 SER 197 HA -0.06 0.27 0.90 -0.75 4.49 4.85 1d1dA19 SER 197 HB2 -0.01 0.10 0.10 -0.04 3.95 4.10 1d1dA19 SER 197 HB3 -0.10 -0.21 0.16 -0.04 3.93 3.74 1d1dA19 GLN 198 H -0.08 0.11 0.10 -0.55 8.47 8.06 1d1dA19 GLN 198 HA -0.05 0.13 0.35 -0.75 4.36 4.04 1d1dA19 GLN 198 HB2 -0.07 -0.17 0.09 -0.04 2.15 1.96 1d1dA19 GLN 198 HB3 -0.06 0.09 0.15 -0.04 2.02 2.15 1d1dA19 GLN 198 HG2 -0.12 -0.05 0.02 -0.04 2.40 2.21 1d1dA19 GLN 198 HG3 -0.12 -0.03 0.01 -0.04 2.39 2.21 1d1dA19 GLN 198 HE21 -0.07 -0.01 0.01 -0.04 6.97 6.86 1d1dA19 GLN 198 HE22 -0.08 -0.06 -0.45 -0.04 7.69 7.07 1d1dA19 PRO 199 HA -0.03 0.23 0.59 -0.51 4.44 4.72 1d1dA19 PRO 199 HB2 -0.02 0.05 0.00 -0.04 2.28 2.26 1d1dA19 PRO 199 HB3 -0.02 0.11 0.11 -0.04 2.02 2.18 1d1dA19 PRO 199 HG2 -0.03 0.03 0.11 -0.04 2.03 2.10 1d1dA19 PRO 199 HG3 -0.02 0.10 0.10 -0.04 2.03 2.16 1d1dA19 PRO 199 HD2 -0.04 0.02 0.26 -0.04 3.68 3.87 1d1dA19 PRO 199 HD3 -0.03 0.20 0.23 -0.04 3.65 4.00 1d1dA19 ASP 200 H -0.05 0.14 -0.01 -0.55 8.40 7.93 1d1dA19 ASP 200 HA -0.05 0.14 0.36 -0.75 4.63 4.32 1d1dA19 ASP 200 HB2 -0.08 0.08 -0.06 -0.04 2.71 2.61 1d1dA19 ASP 200 HB3 -0.05 0.07 0.09 -0.04 2.70 2.76 1d1dA19 ILE 201 H -0.12 0.05 -0.29 -0.55 8.25 7.34 1d1dA19 ILE 201 HA -0.25 0.10 0.43 -0.75 4.18 3.71 1d1dA19 ILE 201 HB -0.20 -0.00 0.00 -0.04 1.89 1.65 1d1dA19 ILE 201 HG12 -0.22 -0.03 -0.03 -0.04 1.49 1.17 1d1dA19 ILE 201 HG13 -0.38 -0.01 -0.01 -0.04 1.21 0.78 1d1dA19 ILE 201 HG23 -0.42 0.02 -0.19 -0.04 0.93 0.30 1d1dA19 ILE 201 HD13 -0.53 0.01 -0.02 -0.04 0.88 0.29 1d1dA19 GLN 202 H -0.08 0.47 -0.28 -0.55 8.47 8.03 1d1dA19 GLN 202 HA -0.00 0.01 0.29 -0.75 4.36 3.90 1d1dA19 GLN 202 HB2 -0.00 0.13 0.09 -0.04 2.15 2.33 1d1dA19 GLN 202 HB3 -0.02 -0.05 0.23 -0.04 2.02 2.14 1d1dA19 GLN 202 HG2 0.00 -0.04 -0.12 -0.04 2.40 2.20 1d1dA19 GLN 202 HG3 0.01 -0.09 -0.03 -0.04 2.39 2.24 1d1dA19 GLN 202 HE21 0.02 -0.12 0.02 -0.04 6.97 6.84 1d1dA19 GLN 202 HE22 0.03 0.19 0.05 -0.04 7.69 7.91 1d1dA19 GLN 203 H -0.04 0.78 -0.26 -0.55 8.47 8.39 1d1dA19 GLN 203 HA -0.00 0.03 0.42 -0.75 4.36 4.05 1d1dA19 GLN 203 HB2 -0.01 -0.07 0.08 -0.04 2.15 2.11 1d1dA19 GLN 203 HB3 -0.03 0.11 0.19 -0.04 2.02 2.25 1d1dA19 GLN 203 HG2 -0.01 -0.06 -0.05 -0.04 2.40 2.24 1d1dA19 GLN 203 HG3 -0.01 0.04 -0.37 -0.04 2.39 2.00 1d1dA19 GLN 203 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1d1dA19 GLN 203 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 1d1dA19 LEU 204 H -0.08 0.37 -0.30 -0.55 8.37 7.82 1d1dA19 LEU 204 HA -0.02 0.05 0.40 -0.75 4.35 4.02 1d1dA19 LEU 204 HB2 -0.17 0.17 0.22 -0.04 1.64 1.82 1d1dA19 LEU 204 HB3 -0.27 -0.03 0.06 -0.04 1.64 1.37 1d1dA19 LEU 204 HG -0.14 0.01 0.01 -0.04 1.64 1.48 1d1dA19 LEU 204 HD13 -0.24 -0.02 0.01 -0.04 0.93 0.63 1d1dA19 LEU 204 HD23 -0.66 -0.02 -0.09 -0.04 0.89 0.08 1d1dA19 ILE 205 H -0.04 0.62 -0.07 -0.55 8.25 8.21 1d1dA19 ILE 205 HA 0.16 -0.01 0.42 -0.75 4.18 4.00 1d1dA19 ILE 205 HB 0.04 0.11 0.10 -0.04 1.89 2.10 1d1dA19 ILE 205 HG12 0.23 -0.05 -0.01 -0.04 1.49 1.61 1d1dA19 ILE 205 HG13 0.12 -0.03 0.00 -0.04 1.21 1.25 1d1dA19 ILE 205 HG23 0.09 0.02 -0.16 -0.04 0.93 0.84 1d1dA19 ILE 205 HD13 0.01 0.04 -0.10 -0.04 0.88 0.78 1d1dA19 ARG 206 H 0.03 0.58 -0.23 -0.55 8.46 8.29 1d1dA19 ARG 206 HA 0.04 0.01 0.41 -0.75 4.34 4.05 1d1dA19 ARG 206 HB2 0.02 0.06 0.23 -0.04 1.90 2.17 1d1dA19 ARG 206 HB3 0.02 -0.06 -0.02 -0.04 1.80 1.70 1d1dA19 ARG 206 HG2 0.02 -0.05 0.06 -0.04 1.67 1.66 1d1dA19 ARG 206 HG3 0.03 0.02 0.06 -0.04 1.67 1.74 1d1dA19 ARG 206 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 1d1dA19 ARG 206 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1d1dA19 ALA 207 H 0.07 0.40 -0.39 -0.55 8.40 7.94 1d1dA19 ALA 207 HA 0.04 0.06 0.64 -0.75 4.34 4.33 1d1dA19 ALA 207 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 1d1dA19 ALA 208 H 0.14 0.24 -0.79 -0.55 8.40 7.44 1d1dA19 ALA 208 HA 0.03 -0.04 0.42 -0.75 4.34 3.99 1d1dA19 ALA 208 HB3 0.18 -0.04 0.17 -0.04 1.41 1.69 1d1dA19 PRO 209 HA -0.06 0.16 0.56 -0.51 4.44 4.59 1d1dA19 PRO 209 HB2 -0.09 -0.18 0.05 -0.04 2.28 2.02 1d1dA19 PRO 209 HB3 -0.12 0.08 0.12 -0.04 2.02 2.07 1d1dA19 PRO 209 HG2 -0.20 -0.07 0.06 -0.04 2.03 1.78 1d1dA19 PRO 209 HG3 -0.32 0.07 0.08 -0.04 2.03 1.82 1d1dA19 PRO 209 HD2 -0.29 0.05 0.22 -0.04 3.68 3.62 1d1dA19 PRO 209 HD3 -0.68 0.18 0.23 -0.04 3.65 3.34 1d1dA19 SER 210 H -0.03 0.16 0.14 -0.55 8.46 8.18 1d1dA19 SER 210 HA -0.02 0.26 0.65 -0.75 4.49 4.64 1d1dA19 SER 210 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 1d1dA19 SER 210 HB3 -0.01 -0.02 0.19 -0.04 3.93 4.04 1d1dA19 THR 211 H -0.04 0.07 -0.67 -0.55 8.28 7.09 1d1dA19 THR 211 HA -0.02 0.22 0.84 -0.75 4.39 4.68 1d1dA19 THR 211 HB -0.04 -0.01 -0.01 -0.04 4.32 4.21 1d1dA19 THR 211 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.19 1d1dA19 LEU 212 H -0.03 0.40 -0.10 -0.55 8.37 8.10 1d1dA19 LEU 212 HA -0.01 0.10 0.66 -0.75 4.35 4.34 1d1dA19 LEU 212 HB2 0.01 -0.16 -0.03 -0.04 1.64 1.42 1d1dA19 LEU 212 HB3 -0.01 0.09 -0.00 -0.04 1.64 1.68 1d1dA19 LEU 212 HG -0.06 -0.16 -0.18 -0.04 1.64 1.19 1d1dA19 LEU 212 HD13 -0.07 0.06 -0.03 -0.04 0.93 0.84 1d1dA19 LEU 212 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.71 1d1dA19 THR 213 H 0.00 0.09 0.03 -0.55 8.28 7.86 1d1dA19 THR 213 HA 0.02 0.15 0.48 -0.75 4.39 4.28 1d1dA19 THR 213 HB -0.02 -0.02 0.14 -0.04 4.32 4.37 1d1dA19 THR 213 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.08 1d1dA19 THR 214 H 0.02 0.03 0.16 -0.55 8.28 7.95 1d1dA19 THR 214 HA -0.03 0.34 0.94 -0.75 4.39 4.89 1d1dA19 THR 214 HB -0.01 0.15 0.08 -0.04 4.32 4.49 1d1dA19 THR 214 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 1d1dA19 PRO 215 HA 0.07 0.07 0.48 -0.51 4.44 4.55 1d1dA19 PRO 215 HB2 -0.01 0.07 0.24 -0.04 2.28 2.54 1d1dA19 PRO 215 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1d1dA19 PRO 215 HG2 -0.04 0.09 0.10 -0.04 2.03 2.14 1d1dA19 PRO 215 HG3 -0.09 0.03 0.08 -0.04 2.03 2.02 1d1dA19 PRO 215 HD2 -0.03 0.13 0.18 -0.04 3.68 3.92 1d1dA19 PRO 215 HD3 -0.06 0.13 0.34 -0.04 3.65 4.02 1d1dA19 GLY 216 H 0.07 0.38 -0.23 -0.55 8.43 8.11 1d1dA19 GLY 216 HA2 0.03 0.19 0.61 -0.51 4.01 4.33 1d1dA19 GLY 216 HA3 0.03 0.12 0.23 -0.51 4.01 3.88 1d1dA19 GLU 217 H 0.05 0.17 0.13 -0.55 8.60 8.40 1d1dA19 GLU 217 HA 0.08 0.16 0.54 -0.75 4.29 4.32 1d1dA19 GLU 217 HB2 0.05 -0.07 0.12 -0.04 2.09 2.15 1d1dA19 GLU 217 HB3 0.05 0.10 0.05 -0.04 1.99 2.15 1d1dA19 GLU 217 HG2 0.02 0.10 0.02 -0.04 2.34 2.44 1d1dA19 GLU 217 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 1d1dA19 ILE 218 H 0.13 0.22 0.06 -0.55 8.25 8.12 1d1dA19 ILE 218 HA 0.31 0.19 0.42 -0.75 4.18 4.34 1d1dA19 ILE 218 HB 0.18 0.14 0.13 -0.04 1.89 2.30 1d1dA19 ILE 218 HG12 0.11 0.04 -0.05 -0.04 1.49 1.55 1d1dA19 ILE 218 HG13 0.20 0.13 0.02 -0.04 1.21 1.52 1d1dA19 ILE 218 HG23 0.38 0.00 -0.17 -0.04 0.93 1.10 1d1dA19 ILE 218 HD13 0.09 -0.03 -0.23 -0.04 0.88 0.66 1d1dA19 ILE 219 H 0.20 0.02 -0.41 -0.55 8.25 7.51 1d1dA19 ILE 219 HA 0.55 0.12 0.47 -0.75 4.18 4.57 1d1dA19 ILE 219 HB 0.02 0.11 0.00 -0.04 1.89 1.98 1d1dA19 ILE 219 HG12 -0.13 0.05 -0.11 -0.04 1.49 1.26 1d1dA19 ILE 219 HG13 0.31 -0.13 -0.13 -0.04 1.21 1.22 1d1dA19 ILE 219 HG23 -0.39 -0.00 -0.08 -0.04 0.93 0.42 1d1dA19 ILE 219 HD13 0.04 0.00 -0.23 -0.04 0.88 0.65 1d1dA19 LYS 220 H 0.11 0.60 -0.03 -0.55 8.42 8.55 1d1dA19 LYS 220 HA 0.08 0.02 0.36 -0.75 4.32 4.02 1d1dA19 LYS 220 HB2 0.07 0.26 0.21 -0.04 1.87 2.37 1d1dA19 LYS 220 HB3 0.09 0.03 0.02 -0.04 1.79 1.89 1d1dA19 LYS 220 HG2 0.05 0.00 0.03 -0.04 1.46 1.51 1d1dA19 LYS 220 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 1d1dA19 LYS 220 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 1d1dA19 LYS 220 HD3 0.03 0.01 -0.02 -0.04 1.68 1.67 1d1dA19 LYS 220 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1d1dA19 LYS 220 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1d1dA19 TYR 221 H 0.25 0.49 -0.45 -0.55 8.29 8.03 1d1dA19 TYR 221 HA 0.04 0.04 0.42 -0.75 4.56 4.31 1d1dA19 TYR 221 HB2 0.05 -0.03 0.10 -0.04 3.06 3.13 1d1dA19 TYR 221 HB3 0.08 0.06 0.21 -0.04 2.98 3.28 1d1dA19 TYR 221 HD2 0.04 -0.06 0.02 -0.04 7.15 7.11 1d1dA19 TYR 221 HE2 0.01 0.09 -0.06 -0.04 6.85 6.85 1d1dA19 VAL 222 H -0.00 0.45 -0.15 -0.55 8.24 7.99 1d1dA19 VAL 222 HA -0.56 0.08 0.42 -0.75 4.13 3.31 1d1dA19 VAL 222 HB 0.09 0.05 0.22 -0.04 2.12 2.44 1d1dA19 VAL 222 HG13 -0.46 -0.02 -0.13 -0.04 0.97 0.32 1d1dA19 VAL 222 HG23 -0.37 0.06 0.02 -0.04 0.95 0.62 1d1dA19 LEU 223 H 0.11 0.80 -0.13 -0.55 8.37 8.60 1d1dA19 LEU 223 HA 0.05 -0.01 0.42 -0.75 4.35 4.05 1d1dA19 LEU 223 HB2 0.07 0.08 0.08 -0.04 1.64 1.83 1d1dA19 LEU 223 HB3 0.05 -0.03 0.00 -0.04 1.64 1.61 1d1dA19 LEU 223 HG 0.15 0.18 -0.04 -0.04 1.64 1.90 1d1dA19 LEU 223 HD13 -0.01 -0.04 -0.07 -0.04 0.93 0.78 1d1dA19 LEU 223 HD23 0.18 -0.05 -0.03 -0.04 0.89 0.95 1d1dA19 ASP 224 H 0.05 0.43 -0.38 -0.55 8.40 7.96 1d1dA19 ASP 224 HA 0.04 -0.02 0.44 -0.75 4.63 4.34 1d1dA19 ASP 224 HB2 0.08 0.06 0.15 -0.04 2.71 2.97 1d1dA19 ASP 224 HB3 0.13 0.14 0.17 -0.04 2.70 3.10 1d1dA19 ARG 225 H -0.04 0.42 -0.21 -0.55 8.46 8.07 1d1dA19 ARG 225 HA 0.02 0.04 0.46 -0.75 4.34 4.10 1d1dA19 ARG 225 HB2 -0.19 0.09 0.11 -0.04 1.90 1.87 1d1dA19 ARG 225 HB3 -0.18 0.01 0.08 -0.04 1.80 1.67 1d1dA19 ARG 225 HG2 0.04 -0.02 0.04 -0.04 1.67 1.69 1d1dA19 ARG 225 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.60 1d1dA19 ARG 225 HD2 -0.05 -0.04 -0.07 -0.04 3.22 3.02 1d1dA19 ARG 225 HD3 -0.06 0.07 -0.38 -0.04 3.22 2.81 1d1dA19 GLN 226 H -0.06 0.62 -0.06 -0.55 8.47 8.42 1d1dA19 GLN 226 HA -0.04 -0.05 0.37 -0.75 4.36 3.87 1d1dA19 GLN 226 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 1d1dA19 GLN 226 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.96 1d1dA19 GLN 226 HG2 -0.07 -0.05 0.04 -0.04 2.40 2.28 1d1dA19 GLN 226 HG3 -0.08 0.19 -0.00 -0.04 2.39 2.46 1d1dA19 GLN 226 HE21 -0.00 -0.09 0.01 -0.04 6.97 6.85 1d1dA19 GLN 226 HE22 -0.03 0.07 0.02 -0.04 7.69 7.71 1d1dA19 LYS 227 H 0.00 0.27 -0.35 -0.55 8.42 7.79 1d1dA19 LYS 227 HA 0.01 -0.03 0.31 -0.75 4.32 3.85 1d1dA19 LYS 227 HB2 0.00 0.23 -0.53 -0.04 1.87 1.53 1d1dA19 LYS 227 HB3 0.00 -0.06 -0.07 -0.04 1.79 1.61 1d1dA19 LYS 227 HG2 0.01 -0.10 0.02 -0.04 1.46 1.35 1d1dA19 LYS 227 HG3 0.01 0.09 0.05 -0.04 1.46 1.58 1d1dA19 LYS 227 HD2 0.02 0.16 0.00 -0.04 1.69 1.82 1d1dA19 LYS 227 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.56 1d1dA19 LYS 227 HE2 0.01 -0.06 0.01 -0.04 2.99 2.92 1d1dA19 LYS 227 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 1d1dA19 ILE 228 H 0.01 0.14 0.08 -0.55 8.25 7.92 1d1dA19 ILE 228 HA 0.00 0.12 0.78 -0.75 4.18 4.32 1d1dA19 ILE 228 HB 0.01 -0.02 0.05 -0.04 1.89 1.88 1d1dA19 ILE 228 HG12 0.00 0.01 0.01 -0.04 1.49 1.47 1d1dA19 ILE 228 HG13 0.00 -0.01 -0.02 -0.04 1.21 1.14 1d1dA19 ILE 228 HG23 0.00 -0.01 0.04 -0.04 0.93 0.92 1d1dA19 ILE 228 HD13 0.00 0.03 -0.27 -0.04 0.88 0.60 1d1dA19 ALA 229 H -0.00 0.21 0.13 -0.55 8.40 8.19 1d1dA19 ALA 229 HA -0.00 0.10 0.46 -0.75 4.34 4.15 1d1dA19 ALA 229 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1d1dA19 PRO 230 HA -0.00 0.16 0.33 -0.51 4.44 4.42 1d1dA19 PRO 230 HB2 0.00 0.03 0.05 -0.04 2.28 2.31 1d1dA19 PRO 230 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 1d1dA19 PRO 230 HG2 -0.00 0.03 0.04 -0.04 2.03 2.06 1d1dA19 PRO 230 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1d1dA19 PRO 230 HD2 -0.00 0.01 0.09 -0.04 3.68 3.73 1d1dA19 PRO 230 HD3 -0.00 0.11 0.18 -0.04 3.65 3.89