============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 5 0.900 71.636 -34.253 59.635 -99.200 -91.000 TRP 11 1.040 61.218 -35.883 67.766 -99.200 -91.000 TRP6 11 1.020 60.479 -33.640 67.622 -99.200 -91.000 HIS 26 0.900 57.022 -21.290 67.268 -99.200 -91.000 HIS 94 0.900 77.520 -13.803 34.791 -99.200 -91.000 HIS 95 0.900 74.446 -19.462 27.109 -99.200 -91.000 TYR 98 0.840 69.058 -16.260 28.799 -99.200 -91.000 TRP 107 1.040 56.497 -26.380 34.530 -99.200 -91.000 TRP6 107 1.020 56.061 -27.966 32.832 -99.200 -91.000 HIS 111 0.900 52.642 -26.047 32.596 -99.200 -91.000 TRP 119 1.040 48.503 -13.141 42.201 -99.200 -91.000 TRP6 119 1.020 50.330 -14.383 41.342 -99.200 -91.000 PHE 139 1.000 65.350 -2.795 40.156 -99.200 -91.000 PHE 142 1.000 64.397 -4.917 48.200 -99.200 -91.000 PHE 146 1.000 58.024 -9.493 40.575 -99.200 -91.000 HIS 147 0.900 61.793 -12.328 37.963 -99.200 -91.000 HIS 173 0.900 73.001 -14.152 35.731 -99.200 -91.000 TRP 184 1.040 70.411 0.733 37.895 -99.200 -91.000 TRP6 184 1.020 70.013 -1.567 37.509 -99.200 -91.000 HIS 195 0.900 60.817 -6.963 37.543 -99.200 -91.000 HIS 217 0.900 62.006 -8.957 33.563 -99.200 -91.000 TYR 221 0.840 69.747 -7.396 33.823 -99.200 -91.000 TYR 222 0.840 72.712 -13.946 28.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di3A1 SER 2 HA 0.01 -0.03 0.27 -0.75 4.49 3.99 2di3A1 SER 2 HB2 0.01 0.05 0.10 -0.04 3.95 4.06 2di3A1 SER 2 HB3 0.02 0.06 0.12 -0.04 3.93 4.09 2di3A1 VAL 3 H 0.01 0.20 0.14 -0.55 8.24 8.04 2di3A1 VAL 3 HA 0.03 0.15 0.49 -0.75 4.13 4.05 2di3A1 VAL 3 HB 0.02 0.01 0.06 -0.04 2.12 2.16 2di3A1 VAL 3 HG13 0.00 0.02 0.04 -0.04 0.97 0.99 2di3A1 VAL 3 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 2di3A1 LYS 4 H 0.03 0.08 -0.13 -0.55 8.42 7.84 2di3A1 LYS 4 HA 0.04 0.14 0.49 -0.75 4.32 4.23 2di3A1 LYS 4 HB2 0.02 0.10 0.04 -0.04 1.87 1.99 2di3A1 LYS 4 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 2di3A1 LYS 4 HG2 0.01 -0.11 0.02 -0.04 1.46 1.35 2di3A1 LYS 4 HG3 0.01 0.05 -0.26 -0.04 1.46 1.22 2di3A1 LYS 4 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2di3A1 LYS 4 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 2di3A1 LYS 4 HE2 0.00 0.02 -0.14 -0.04 2.99 2.84 2di3A1 LYS 4 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2di3A1 ALA 5 H 0.03 0.07 -0.35 -0.55 8.40 7.60 2di3A1 ALA 5 HA 0.01 0.09 0.30 -0.75 4.34 3.98 2di3A1 ALA 5 HB3 0.02 0.05 -0.05 -0.04 1.41 1.39 2di3A1 HIS 6 H 0.13 0.35 -0.31 -0.55 8.41 8.04 2di3A1 HIS 6 HA 0.01 0.03 0.40 -0.75 4.63 4.32 2di3A1 HIS 6 HB2 0.01 0.02 0.11 -0.04 3.26 3.36 2di3A1 HIS 6 HB3 0.01 0.13 0.17 -0.04 3.20 3.47 2di3A1 HIS 6 HD2 0.01 0.03 -0.15 -0.04 6.97 6.81 2di3A1 HIS 6 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 2di3A1 GLU 7 H 0.12 0.42 -0.14 -0.55 8.60 8.46 2di3A1 GLU 7 HA -0.03 0.03 0.44 -0.75 4.29 3.98 2di3A1 GLU 7 HB2 0.05 0.03 0.20 -0.04 2.09 2.34 2di3A1 GLU 7 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 2di3A1 GLU 7 HG2 0.18 0.13 0.11 -0.04 2.34 2.72 2di3A1 GLU 7 HG3 0.07 -0.04 0.01 -0.04 2.34 2.35 2di3A1 SER 8 H 0.02 0.86 -0.08 -0.55 8.46 8.71 2di3A1 SER 8 HA 0.04 0.03 0.40 -0.75 4.49 4.20 2di3A1 SER 8 HB2 -0.00 0.01 0.10 -0.04 3.95 4.01 2di3A1 SER 8 HB3 0.01 -0.00 0.00 -0.04 3.93 3.90 2di3A1 VAL 9 H -0.02 0.53 -0.26 -0.55 8.24 7.94 2di3A1 VAL 9 HA 0.06 0.03 0.44 -0.75 4.13 3.91 2di3A1 VAL 9 HB -0.06 0.09 0.12 -0.04 2.12 2.23 2di3A1 VAL 9 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 2di3A1 VAL 9 HG23 -0.05 0.05 0.00 -0.04 0.95 0.92 2di3A1 MET 10 H -0.14 0.68 -0.04 -0.55 8.47 8.42 2di3A1 MET 10 HA -0.03 -0.01 0.42 -0.75 4.52 4.14 2di3A1 MET 10 HB2 -0.19 0.09 0.20 -0.04 2.15 2.22 2di3A1 MET 10 HB3 -0.07 -0.02 -0.02 -0.04 2.03 1.87 2di3A1 MET 10 HG2 -0.58 0.08 0.06 -0.04 2.63 2.16 2di3A1 MET 10 HG3 -0.27 -0.03 -0.00 -0.04 2.56 2.22 2di3A1 MET 10 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 2di3A1 ASP 11 H 0.01 0.71 -0.11 -0.55 8.40 8.47 2di3A1 ASP 11 HA 0.01 -0.01 0.41 -0.75 4.63 4.29 2di3A1 ASP 11 HB2 0.06 0.13 0.14 -0.04 2.71 3.00 2di3A1 ASP 11 HB3 0.04 -0.04 -0.01 -0.04 2.70 2.65 2di3A1 TRP 12 H 0.23 0.42 -0.34 -0.55 7.97 7.73 2di3A1 TRP 12 HA -0.02 0.02 0.46 -0.75 4.62 4.33 2di3A1 TRP 12 HB2 -0.02 0.13 0.14 -0.04 3.23 3.44 2di3A1 TRP 12 HB3 -0.03 0.06 0.18 -0.04 3.23 3.41 2di3A1 TRP 12 HD1 -0.01 0.03 -0.02 -0.04 7.22 7.18 2di3A1 TRP 12 HE1 -0.01 -0.00 -0.04 -0.04 10.20 10.12 2di3A1 TRP 12 HE3 -0.02 0.05 -0.15 -0.04 7.59 7.44 2di3A1 TRP 12 HZ2 -0.00 -0.00 -0.04 -0.04 7.44 7.36 2di3A1 TRP 12 HZ3 -0.01 -0.00 -0.06 -0.04 7.13 7.03 2di3A1 TRP 12 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 2di3A1 VAL 13 H 0.25 0.71 0.01 -0.55 8.24 8.67 2di3A1 VAL 13 HA -0.15 -0.00 0.35 -0.75 4.13 3.58 2di3A1 VAL 13 HB 0.06 0.09 0.13 -0.04 2.12 2.35 2di3A1 VAL 13 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 2di3A1 VAL 13 HG23 0.28 0.04 0.00 -0.04 0.95 1.23 2di3A1 THR 14 H -0.03 0.62 -0.20 -0.55 8.28 8.13 2di3A1 THR 14 HA -0.06 0.02 0.40 -0.75 4.39 3.98 2di3A1 THR 14 HB -0.04 0.10 0.14 -0.04 4.32 4.47 2di3A1 THR 14 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 2di3A1 GLU 15 H -0.15 0.51 -0.17 -0.55 8.60 8.24 2di3A1 GLU 15 HA -0.12 0.00 0.49 -0.75 4.29 3.92 2di3A1 GLU 15 HB2 -0.10 0.03 0.15 -0.04 2.09 2.13 2di3A1 GLU 15 HB3 -0.26 0.13 0.17 -0.04 1.99 1.99 2di3A1 GLU 15 HG2 -0.10 -0.00 0.01 -0.04 2.34 2.21 2di3A1 GLU 15 HG3 -0.18 -0.02 -0.15 -0.04 2.34 1.96 2di3A1 GLU 16 H -0.48 0.55 -0.12 -0.55 8.60 8.00 2di3A1 GLU 16 HA -0.35 -0.02 0.44 -0.75 4.29 3.60 2di3A1 GLU 16 HB2 -0.55 0.12 0.11 -0.04 2.09 1.73 2di3A1 GLU 16 HB3 -0.40 -0.07 -0.02 -0.04 1.99 1.45 2di3A1 GLU 16 HG2 -1.92 0.22 0.01 -0.04 2.34 0.61 2di3A1 GLU 16 HG3 -1.95 -0.04 -0.05 -0.04 2.34 0.26 2di3A1 LEU 17 H -0.19 0.45 -0.28 -0.55 8.37 7.80 2di3A1 LEU 17 HA -0.09 0.38 0.54 -0.75 4.35 4.42 2di3A1 LEU 17 HB2 -0.08 0.13 0.18 -0.04 1.64 1.82 2di3A1 LEU 17 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 2di3A1 LEU 17 HG -0.09 0.16 -0.01 -0.04 1.64 1.65 2di3A1 LEU 17 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.73 2di3A1 LEU 17 HD23 -0.05 0.04 -0.23 -0.04 0.89 0.61 2di3A1 ARG 18 H -0.10 0.48 -0.00 -0.55 8.46 8.28 2di3A1 ARG 18 HA -0.05 0.03 0.45 -0.75 4.34 4.01 2di3A1 ARG 18 HB2 -0.06 0.02 0.14 -0.04 1.90 1.96 2di3A1 ARG 18 HB3 -0.08 0.01 0.18 -0.04 1.80 1.87 2di3A1 ARG 18 HG2 -0.04 0.03 -0.11 -0.04 1.67 1.50 2di3A1 ARG 18 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.59 2di3A1 ARG 18 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.08 2di3A1 ARG 18 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 2di3A1 SER 19 H -0.10 0.58 -0.05 -0.55 8.46 8.34 2di3A1 SER 19 HA -0.06 0.02 0.43 -0.75 4.49 4.14 2di3A1 SER 19 HB2 -0.07 -0.06 0.10 -0.04 3.95 3.89 2di3A1 SER 19 HB3 -0.09 0.03 0.15 -0.04 3.93 3.97 2di3A1 GLY 20 H -0.08 0.32 -0.45 -0.55 8.43 7.67 2di3A1 GLY 20 HA2 -0.05 0.10 0.25 -0.51 4.01 3.80 2di3A1 GLY 20 HA3 -0.04 0.11 0.66 -0.51 4.01 4.23 2di3A1 ARG 21 H -0.08 0.10 -0.13 -0.55 8.46 7.80 2di3A1 ARG 21 HA -0.04 0.04 0.41 -0.75 4.34 4.00 2di3A1 ARG 21 HB2 -0.12 0.00 0.12 -0.04 1.90 1.86 2di3A1 ARG 21 HB3 -0.05 -0.04 0.03 -0.04 1.80 1.69 2di3A1 ARG 21 HG2 -0.03 0.01 0.00 -0.04 1.67 1.61 2di3A1 ARG 21 HG3 -0.06 0.02 -0.03 -0.04 1.67 1.56 2di3A1 ARG 21 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 2di3A1 ARG 21 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.13 2di3A1 LEU 22 H -0.10 0.45 -0.17 -0.55 8.37 8.01 2di3A1 LEU 22 HA -0.02 0.15 0.80 -0.75 4.35 4.52 2di3A1 LEU 22 HB2 -0.13 -0.08 -0.18 -0.04 1.64 1.20 2di3A1 LEU 22 HB3 -0.03 0.03 -0.11 -0.04 1.64 1.49 2di3A1 LEU 22 HG -0.07 -0.08 -0.31 -0.04 1.64 1.13 2di3A1 LEU 22 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2di3A1 LEU 22 HD23 0.04 0.06 0.04 -0.04 0.89 1.00 2di3A1 LYS 23 H -0.02 0.15 0.11 -0.55 8.42 8.11 2di3A1 LYS 23 HA -0.04 0.20 0.86 -0.75 4.32 4.59 2di3A1 LYS 23 HB2 -0.02 -0.02 -0.02 -0.04 1.87 1.77 2di3A1 LYS 23 HB3 -0.02 0.13 0.01 -0.04 1.79 1.87 2di3A1 LYS 23 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.39 2di3A1 LYS 23 HG3 -0.03 -0.05 0.10 -0.04 1.46 1.44 2di3A1 LYS 23 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 2di3A1 LYS 23 HD3 -0.04 0.26 -0.22 -0.04 1.68 1.64 2di3A1 LYS 23 HE2 -0.04 0.07 -0.06 -0.04 2.99 2.92 2di3A1 LYS 23 HE3 -0.02 -0.06 -0.20 -0.04 2.99 2.66 2di3A1 ILE 24 H -0.03 0.14 0.12 -0.55 8.25 7.93 2di3A1 ILE 24 HA -0.02 0.03 0.41 -0.75 4.18 3.84 2di3A1 ILE 24 HB -0.02 -0.03 0.12 -0.04 1.89 1.92 2di3A1 ILE 24 HG12 -0.02 -0.01 -0.13 -0.04 1.49 1.29 2di3A1 ILE 24 HG13 -0.02 -0.06 0.05 -0.04 1.21 1.13 2di3A1 ILE 24 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.76 2di3A1 ILE 24 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 2di3A1 GLY 25 H -0.03 0.74 0.40 -0.55 8.43 8.99 2di3A1 GLY 25 HA2 -0.05 -0.04 0.36 -0.51 4.01 3.77 2di3A1 GLY 25 HA3 -0.03 0.14 0.78 -0.51 4.01 4.39 2di3A1 ASP 26 H -0.02 0.53 -0.03 -0.55 8.40 8.33 2di3A1 ASP 26 HA 0.03 0.10 0.68 -0.75 4.63 4.69 2di3A1 ASP 26 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 2di3A1 ASP 26 HB3 0.06 0.05 0.15 -0.04 2.70 2.92 2di3A1 HIS 27 H 0.22 0.09 0.20 -0.55 8.41 8.38 2di3A1 HIS 27 HA 0.04 0.20 0.78 -0.75 4.63 4.89 2di3A1 HIS 27 HB2 0.03 -0.06 0.12 -0.04 3.26 3.31 2di3A1 HIS 27 HB3 0.03 0.11 0.11 -0.04 3.20 3.41 2di3A1 HIS 27 HD2 0.02 -0.13 0.04 -0.04 6.97 6.85 2di3A1 HIS 27 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 2di3A1 LEU 28 H 0.12 0.56 0.37 -0.55 8.37 8.87 2di3A1 LEU 28 HA 0.22 0.11 0.64 -0.75 4.35 4.56 2di3A1 LEU 28 HB2 0.07 -0.06 0.07 -0.04 1.64 1.68 2di3A1 LEU 28 HB3 0.06 0.05 0.04 -0.04 1.64 1.75 2di3A1 LEU 28 HG 0.08 -0.00 -0.21 -0.04 1.64 1.46 2di3A1 LEU 28 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.79 2di3A1 LEU 28 HD23 0.26 0.00 -0.10 -0.04 0.89 1.02 2di3A1 PRO 29 HA 0.05 0.10 0.48 -0.51 4.44 4.55 2di3A1 PRO 29 HB2 -0.02 -0.08 0.09 -0.04 2.28 2.22 2di3A1 PRO 29 HB3 0.09 0.08 0.08 -0.04 2.02 2.23 2di3A1 PRO 29 HG2 -0.24 0.00 -0.08 -0.04 2.03 1.67 2di3A1 PRO 29 HG3 -0.07 0.06 -0.00 -0.04 2.03 1.98 2di3A1 PRO 29 HD2 0.09 0.05 0.16 -0.04 3.68 3.95 2di3A1 PRO 29 HD3 0.39 0.20 0.13 -0.04 3.65 4.33 2di3A1 SER 30 H -0.02 0.08 0.14 -0.55 8.46 8.12 2di3A1 SER 30 HA -0.02 0.20 0.42 -0.75 4.49 4.33 2di3A1 SER 30 HB2 -0.02 -0.06 0.17 -0.04 3.95 4.00 2di3A1 SER 30 HB3 -0.01 0.15 0.16 -0.04 3.93 4.18 2di3A1 GLU 31 H -0.03 0.21 0.17 -0.55 8.60 8.40 2di3A1 GLU 31 HA -0.09 0.15 0.45 -0.75 4.29 4.04 2di3A1 GLU 31 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 2di3A1 GLU 31 HB3 -0.04 0.02 0.04 -0.04 1.99 1.96 2di3A1 GLU 31 HG2 -0.04 0.05 -0.01 -0.04 2.34 2.29 2di3A1 GLU 31 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 2di3A1 ARG 32 H -0.04 0.08 -0.10 -0.55 8.46 7.85 2di3A1 ARG 32 HA -0.04 0.09 0.40 -0.75 4.34 4.04 2di3A1 ARG 32 HB2 -0.03 0.04 0.09 -0.04 1.90 1.96 2di3A1 ARG 32 HB3 -0.03 -0.06 0.08 -0.04 1.80 1.75 2di3A1 ARG 32 HG2 -0.02 0.04 -0.04 -0.04 1.67 1.61 2di3A1 ARG 32 HG3 -0.03 0.04 -0.34 -0.04 1.67 1.30 2di3A1 ARG 32 HD2 -0.03 -0.03 0.05 -0.04 3.22 3.17 2di3A1 ARG 32 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 2di3A1 ALA 33 H -0.06 0.01 -0.32 -0.55 8.40 7.49 2di3A1 ALA 33 HA -0.05 0.09 0.39 -0.75 4.34 4.01 2di3A1 ALA 33 HB3 -0.05 0.04 0.04 -0.04 1.41 1.40 2di3A1 LEU 34 H -0.15 0.48 -0.20 -0.55 8.37 7.95 2di3A1 LEU 34 HA -0.36 0.07 0.42 -0.75 4.35 3.73 2di3A1 LEU 34 HB2 -0.21 0.04 0.09 -0.04 1.64 1.52 2di3A1 LEU 34 HB3 -0.28 -0.02 -0.12 -0.04 1.64 1.18 2di3A1 LEU 34 HG -0.47 0.02 -0.10 -0.04 1.64 1.05 2di3A1 LEU 34 HD13 -0.29 -0.00 -0.10 -0.04 0.93 0.50 2di3A1 LEU 34 HD23 -1.32 -0.00 -0.04 -0.04 0.89 -0.51 2di3A1 SER 35 H -0.11 0.69 -0.08 -0.55 8.46 8.41 2di3A1 SER 35 HA -0.09 -0.01 0.33 -0.75 4.49 3.96 2di3A1 SER 35 HB2 -0.06 -0.06 0.09 -0.04 3.95 3.88 2di3A1 SER 35 HB3 -0.06 0.08 0.14 -0.04 3.93 4.05 2di3A1 GLU 36 H -0.07 0.32 -0.39 -0.55 8.60 7.91 2di3A1 GLU 36 HA -0.04 0.03 0.45 -0.75 4.29 3.98 2di3A1 GLU 36 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.09 2di3A1 GLU 36 HB3 -0.05 0.09 0.15 -0.04 1.99 2.13 2di3A1 GLU 36 HG2 -0.02 0.04 -0.21 -0.04 2.34 2.11 2di3A1 GLU 36 HG3 -0.02 -0.03 0.00 -0.04 2.34 2.25 2di3A1 THR 37 H -0.10 0.48 0.02 -0.55 8.28 8.14 2di3A1 THR 37 HA -0.03 0.00 0.34 -0.75 4.39 3.95 2di3A1 THR 37 HB -0.24 0.01 0.16 -0.04 4.32 4.21 2di3A1 THR 37 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 2di3A1 LEU 38 H -0.14 0.62 -0.25 -0.55 8.37 8.06 2di3A1 LEU 38 HA -0.03 0.11 0.57 -0.75 4.35 4.24 2di3A1 LEU 38 HB2 -0.11 -0.00 -0.05 -0.04 1.64 1.44 2di3A1 LEU 38 HB3 -0.06 -0.09 -0.02 -0.04 1.64 1.44 2di3A1 LEU 38 HG -0.35 0.06 -0.02 -0.04 1.64 1.29 2di3A1 LEU 38 HD13 -0.20 -0.04 -0.18 -0.04 0.93 0.47 2di3A1 LEU 38 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.63 2di3A1 GLY 39 H -0.05 0.39 -0.30 -0.55 8.43 7.92 2di3A1 GLY 39 HA2 -0.02 0.02 0.33 -0.51 4.01 3.82 2di3A1 GLY 39 HA3 -0.01 0.02 0.43 -0.51 4.01 3.94 2di3A1 VAL 40 H -0.04 0.40 -0.00 -0.55 8.24 8.04 2di3A1 VAL 40 HA -0.02 0.14 0.91 -0.75 4.13 4.41 2di3A1 VAL 40 HB -0.02 -0.14 -0.02 -0.04 2.12 1.90 2di3A1 VAL 40 HG13 -0.02 0.04 -0.29 -0.04 0.97 0.66 2di3A1 VAL 40 HG23 -0.05 0.03 -0.11 -0.04 0.95 0.77 2di3A1 SER 41 H -0.01 0.10 0.12 -0.55 8.46 8.12 2di3A1 SER 41 HA -0.02 0.15 0.39 -0.75 4.49 4.25 2di3A1 SER 41 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.96 2di3A1 SER 41 HB3 -0.01 0.16 0.15 -0.04 3.93 4.19 2di3A1 ARG 42 H -0.02 0.19 0.19 -0.55 8.46 8.27 2di3A1 ARG 42 HA -0.03 0.16 0.45 -0.75 4.34 4.16 2di3A1 ARG 42 HB2 -0.02 0.07 0.14 -0.04 1.90 2.05 2di3A1 ARG 42 HB3 -0.02 -0.01 0.10 -0.04 1.80 1.83 2di3A1 ARG 42 HG2 -0.02 0.04 -0.03 -0.04 1.67 1.62 2di3A1 ARG 42 HG3 -0.02 -0.04 -0.03 -0.04 1.67 1.54 2di3A1 ARG 42 HD2 -0.03 -0.09 -0.15 -0.04 3.22 2.91 2di3A1 ARG 42 HD3 -0.04 0.07 -0.02 -0.04 3.22 3.19 2di3A1 SER 43 H -0.01 0.09 -0.07 -0.55 8.46 7.92 2di3A1 SER 43 HA -0.01 0.13 0.41 -0.75 4.49 4.26 2di3A1 SER 43 HB2 -0.01 0.09 0.02 -0.04 3.95 4.01 2di3A1 SER 43 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 2di3A1 SER 44 H -0.01 0.04 -0.26 -0.55 8.46 7.68 2di3A1 SER 44 HA -0.00 0.15 0.45 -0.75 4.49 4.33 2di3A1 SER 44 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 2di3A1 SER 44 HB3 -0.00 0.01 0.10 -0.04 3.93 3.99 2di3A1 LEU 45 H -0.02 0.47 -0.35 -0.55 8.37 7.92 2di3A1 LEU 45 HA -0.02 0.03 0.36 -0.75 4.35 3.97 2di3A1 LEU 45 HB2 -0.05 0.07 0.00 -0.04 1.64 1.63 2di3A1 LEU 45 HB3 -0.04 0.09 0.14 -0.04 1.64 1.80 2di3A1 LEU 45 HG -0.05 -0.03 -0.30 -0.04 1.64 1.21 2di3A1 LEU 45 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.75 2di3A1 LEU 45 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 2di3A1 ARG 46 H -0.02 0.50 -0.16 -0.55 8.46 8.23 2di3A1 ARG 46 HA -0.01 0.01 0.38 -0.75 4.34 3.97 2di3A1 ARG 46 HB2 -0.01 0.09 0.08 -0.04 1.90 2.02 2di3A1 ARG 46 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.78 2di3A1 ARG 46 HG2 -0.02 -0.11 0.05 -0.04 1.67 1.55 2di3A1 ARG 46 HG3 -0.02 0.70 0.21 -0.04 1.67 2.53 2di3A1 ARG 46 HD2 -0.01 -0.07 -0.09 -0.04 3.22 3.01 2di3A1 ARG 46 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 2di3A1 GLU 47 H -0.00 0.42 -0.28 -0.55 8.60 8.19 2di3A1 GLU 47 HA 0.01 0.02 0.42 -0.75 4.29 3.99 2di3A1 GLU 47 HB2 0.01 0.13 0.15 -0.04 2.09 2.35 2di3A1 GLU 47 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2di3A1 GLU 47 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 2di3A1 GLU 47 HG3 -0.00 0.40 0.12 -0.04 2.34 2.81 2di3A1 ALA 48 H 0.01 0.49 -0.20 -0.55 8.40 8.16 2di3A1 ALA 48 HA 0.07 0.03 0.42 -0.75 4.34 4.10 2di3A1 ALA 48 HB3 0.04 0.03 -0.04 -0.04 1.41 1.40 2di3A1 LEU 49 H 0.01 0.54 -0.18 -0.55 8.37 8.19 2di3A1 LEU 49 HA 0.02 0.01 0.41 -0.75 4.35 4.04 2di3A1 LEU 49 HB2 -0.00 0.09 0.12 -0.04 1.64 1.81 2di3A1 LEU 49 HB3 0.00 -0.04 -0.04 -0.04 1.64 1.52 2di3A1 LEU 49 HG -0.02 0.21 0.01 -0.04 1.64 1.80 2di3A1 LEU 49 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.74 2di3A1 LEU 49 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2di3A1 ARG 50 H 0.01 0.57 -0.16 -0.55 8.46 8.33 2di3A1 ARG 50 HA 0.01 0.01 0.41 -0.75 4.34 4.03 2di3A1 ARG 50 HB2 0.01 0.15 0.15 -0.04 1.90 2.16 2di3A1 ARG 50 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 2di3A1 ARG 50 HG2 0.01 -0.06 0.03 -0.04 1.67 1.60 2di3A1 ARG 50 HG3 0.01 0.23 0.08 -0.04 1.67 1.95 2di3A1 ARG 50 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2di3A1 ARG 50 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2di3A1 VAL 51 H 0.03 0.40 -0.32 -0.55 8.24 7.80 2di3A1 VAL 51 HA 0.02 0.05 0.52 -0.75 4.13 3.96 2di3A1 VAL 51 HB 0.07 0.14 0.18 -0.04 2.12 2.46 2di3A1 VAL 51 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 2di3A1 VAL 51 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 2di3A1 LEU 52 H 0.06 0.63 -0.03 -0.55 8.37 8.47 2di3A1 LEU 52 HA 0.07 0.00 0.42 -0.75 4.35 4.09 2di3A1 LEU 52 HB2 0.04 0.12 0.19 -0.04 1.64 1.94 2di3A1 LEU 52 HB3 0.03 -0.11 -0.01 -0.04 1.64 1.51 2di3A1 LEU 52 HG 0.09 0.10 0.05 -0.04 1.64 1.85 2di3A1 LEU 52 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 2di3A1 LEU 52 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2di3A1 GLU 53 H 0.03 0.50 -0.39 -0.55 8.60 8.19 2di3A1 GLU 53 HA 0.02 0.23 0.45 -0.75 4.29 4.23 2di3A1 GLU 53 HB2 0.02 0.06 0.06 -0.04 2.09 2.19 2di3A1 GLU 53 HB3 0.01 0.17 0.13 -0.04 1.99 2.26 2di3A1 GLU 53 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 2di3A1 GLU 53 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 2di3A1 ALA 54 H 0.02 0.39 -0.16 -0.55 8.40 8.10 2di3A1 ALA 54 HA 0.01 0.01 0.47 -0.75 4.34 4.09 2di3A1 ALA 54 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 2di3A1 LEU 55 H 0.03 0.54 -0.12 -0.55 8.37 8.27 2di3A1 LEU 55 HA 0.02 -0.01 0.49 -0.75 4.35 4.10 2di3A1 LEU 55 HB2 0.05 -0.02 0.17 -0.04 1.64 1.81 2di3A1 LEU 55 HB3 0.04 0.00 0.05 -0.04 1.64 1.69 2di3A1 LEU 55 HG 0.04 0.10 -0.00 -0.04 1.64 1.73 2di3A1 LEU 55 HD13 0.13 -0.03 -0.06 -0.04 0.93 0.92 2di3A1 LEU 55 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2di3A1 GLY 56 H 0.02 0.31 -0.45 -0.55 8.43 7.77 2di3A1 GLY 56 HA2 0.01 0.04 0.23 -0.51 4.01 3.78 2di3A1 GLY 56 HA3 0.01 0.21 0.51 -0.51 4.01 4.23 2di3A1 THR 57 H 0.02 0.18 -0.05 -0.55 8.28 7.88 2di3A1 THR 57 HA 0.01 -0.02 0.46 -0.75 4.39 4.09 2di3A1 THR 57 HB 0.03 -0.02 0.10 -0.04 4.32 4.38 2di3A1 THR 57 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 2di3A1 ILE 58 H 0.02 0.35 -0.11 -0.55 8.25 7.96 2di3A1 ILE 58 HA 0.00 0.12 1.08 -0.75 4.18 4.64 2di3A1 ILE 58 HB 0.01 0.05 0.01 -0.04 1.89 1.92 2di3A1 ILE 58 HG12 0.02 -0.10 -0.36 -0.04 1.49 1.02 2di3A1 ILE 58 HG13 0.01 -0.01 -0.41 -0.04 1.21 0.76 2di3A1 ILE 58 HG23 0.04 -0.02 -0.23 -0.04 0.93 0.67 2di3A1 ILE 58 HD13 0.02 0.03 -0.10 -0.04 0.88 0.79 2di3A1 SER 59 H -0.01 0.56 0.29 -0.55 8.46 8.76 2di3A1 SER 59 HA 0.00 0.13 0.70 -0.75 4.49 4.57 2di3A1 SER 59 HB2 -0.00 0.17 -0.17 -0.04 3.95 3.91 2di3A1 SER 59 HB3 -0.02 0.03 -0.07 -0.04 3.93 3.83 2di3A1 THR 60 H 0.01 0.21 0.06 -0.55 8.28 8.01 2di3A1 THR 60 HA 0.01 0.39 1.02 -0.75 4.39 5.05 2di3A1 THR 60 HB 0.02 0.11 0.15 -0.04 4.32 4.55 2di3A1 THR 60 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 2di3A1 ALA 61 H 0.00 0.11 -0.24 -0.55 8.40 7.72 2di3A1 ALA 61 HA 0.01 0.19 0.87 -0.75 4.34 4.66 2di3A1 ALA 61 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2di3A1 THR 62 H 0.01 0.09 -0.36 -0.55 8.28 7.47 2di3A1 THR 62 HA 0.01 0.20 0.48 -0.75 4.39 4.32 2di3A1 THR 62 HB 0.01 -0.10 0.15 -0.04 4.32 4.34 2di3A1 THR 62 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 2di3A1 GLY 63 H 0.04 0.14 0.05 -0.55 8.43 8.12 2di3A1 GLY 63 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 2di3A1 GLY 63 HA3 0.05 -0.01 0.34 -0.51 4.01 3.88 2di3A1 SER 64 H 0.03 0.02 0.03 -0.55 8.46 7.99 2di3A1 SER 64 HA 0.02 0.24 0.88 -0.75 4.49 4.88 2di3A1 SER 64 HB2 0.02 0.02 -0.07 -0.04 3.95 3.88 2di3A1 SER 64 HB3 0.02 -0.06 -0.03 -0.04 3.93 3.82 2di3A1 GLY 65 H 0.03 0.35 -0.18 -0.55 8.43 8.08 2di3A1 GLY 65 HA2 0.02 0.10 0.30 -0.51 4.01 3.91 2di3A1 GLY 65 HA3 0.02 0.18 0.93 -0.51 4.01 4.63 2di3A1 PRO 66 HA 0.02 0.15 0.48 -0.51 4.44 4.58 2di3A1 PRO 66 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 2di3A1 PRO 66 HB3 0.01 0.02 0.15 -0.04 2.02 2.15 2di3A1 PRO 66 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 2di3A1 PRO 66 HG3 0.01 0.04 0.09 -0.04 2.03 2.14 2di3A1 PRO 66 HD2 0.01 0.15 0.30 -0.04 3.68 4.10 2di3A1 PRO 66 HD3 0.01 0.15 0.24 -0.04 3.65 4.01 2di3A1 ARG 67 H 0.02 0.15 -0.47 -0.55 8.46 7.61 2di3A1 ARG 67 HA 0.01 0.04 0.35 -0.75 4.34 4.00 2di3A1 ARG 67 HB2 0.01 -0.00 0.03 -0.04 1.90 1.89 2di3A1 ARG 67 HB3 0.01 0.06 -0.10 -0.04 1.80 1.73 2di3A1 ARG 67 HG2 0.01 0.02 -0.12 -0.04 1.67 1.54 2di3A1 ARG 67 HG3 0.01 0.03 -0.51 -0.04 1.67 1.16 2di3A1 ARG 67 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 2di3A1 ARG 67 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 2di3A1 SER 68 H 0.04 0.60 -0.43 -0.55 8.46 8.11 2di3A1 SER 68 HA 0.03 0.13 0.58 -0.75 4.49 4.48 2di3A1 SER 68 HB2 0.06 0.16 -0.14 -0.04 3.95 3.99 2di3A1 SER 68 HB3 0.10 0.01 0.09 -0.04 3.93 4.08 2di3A1 GLY 69 H 0.05 0.44 -0.46 -0.55 8.43 7.92 2di3A1 GLY 69 HA2 0.08 -0.01 0.28 -0.51 4.01 3.85 2di3A1 GLY 69 HA3 0.21 0.14 0.66 -0.51 4.01 4.51 2di3A1 THR 70 H 0.14 0.22 0.20 -0.55 8.28 8.29 2di3A1 THR 70 HA 0.01 0.27 0.93 -0.75 4.39 4.85 2di3A1 THR 70 HB 0.04 -0.03 0.08 -0.04 4.32 4.37 2di3A1 THR 70 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.99 2di3A1 ILE 71 H -0.06 0.60 0.32 -0.55 8.25 8.57 2di3A1 ILE 71 HA -0.11 0.28 1.12 -0.75 4.18 4.71 2di3A1 ILE 71 HB -0.17 0.10 -0.25 -0.04 1.89 1.53 2di3A1 ILE 71 HG12 -0.10 -0.01 -0.01 -0.04 1.49 1.33 2di3A1 ILE 71 HG13 -0.07 -0.10 -0.39 -0.04 1.21 0.62 2di3A1 ILE 71 HG23 -0.64 -0.02 -0.31 -0.04 0.93 -0.09 2di3A1 ILE 71 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.65 2di3A1 ILE 72 H -0.03 0.63 0.21 -0.55 8.25 8.50 2di3A1 ILE 72 HA 0.01 0.08 0.75 -0.75 4.18 4.26 2di3A1 ILE 72 HB -0.01 -0.00 0.17 -0.04 1.89 2.01 2di3A1 ILE 72 HG12 0.06 -0.04 -0.07 -0.04 1.49 1.41 2di3A1 ILE 72 HG13 0.05 0.05 -0.09 -0.04 1.21 1.17 2di3A1 ILE 72 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.76 2di3A1 ILE 72 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 2di3A1 THR 73 H -0.00 0.59 0.43 -0.55 8.28 8.75 2di3A1 THR 73 HA -0.02 0.16 0.98 -0.75 4.39 4.75 2di3A1 THR 73 HB -0.01 -0.01 -0.05 -0.04 4.32 4.21 2di3A1 THR 73 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 2di3A1 ALA 74 H -0.00 0.56 0.36 -0.55 8.40 8.77 2di3A1 ALA 74 HA 0.00 -0.05 0.34 -0.75 4.34 3.88 2di3A1 ALA 74 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37 2di3A1 ALA 75 H 0.00 0.52 -0.24 -0.55 8.40 8.13 2di3A1 ALA 75 HA -0.00 0.19 0.83 -0.75 4.34 4.60 2di3A1 ALA 75 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 2di3A1 PRO 76 HA 0.00 0.07 0.42 -0.51 4.44 4.43 2di3A1 PRO 76 HB2 0.00 0.08 0.03 -0.04 2.28 2.35 2di3A1 PRO 76 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 2di3A1 PRO 76 HG2 0.00 0.09 0.17 -0.04 2.03 2.24 2di3A1 PRO 76 HG3 -0.00 0.01 0.12 -0.04 2.03 2.12 2di3A1 PRO 76 HD2 0.00 0.06 0.17 -0.04 3.68 3.87 2di3A1 PRO 76 HD3 -0.00 0.17 0.29 -0.04 3.65 4.06 2di3A1 GLY 77 H 0.01 0.01 -0.16 -0.55 8.43 7.74 2di3A1 GLY 77 HA2 0.01 0.00 0.23 -0.51 4.01 3.74 2di3A1 GLY 77 HA3 0.01 0.25 0.36 -0.51 4.01 4.12 2di3A1 GLN 78 H 0.01 0.26 0.21 -0.55 8.47 8.40 2di3A1 GLN 78 HA 0.01 0.29 1.01 -0.75 4.36 4.91 2di3A1 GLN 78 HB2 0.01 0.05 0.06 -0.04 2.15 2.24 2di3A1 GLN 78 HB3 0.01 -0.08 0.14 -0.04 2.02 2.04 2di3A1 GLN 78 HG2 0.01 0.02 -0.07 -0.04 2.40 2.33 2di3A1 GLN 78 HG3 0.01 -0.00 -0.11 -0.04 2.39 2.25 2di3A1 GLN 78 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2di3A1 GLN 78 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2di3A1 ALA 79 H 0.01 0.30 0.06 -0.55 8.40 8.22 2di3A1 ALA 79 HA 0.00 0.03 0.40 -0.75 4.34 4.02 2di3A1 ALA 79 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 2di3A1 LEU 80 H 0.00 0.25 -0.16 -0.55 8.37 7.91 2di3A1 LEU 80 HA -0.00 0.06 0.45 -0.75 4.35 4.10 2di3A1 LEU 80 HB2 -0.00 0.03 0.07 -0.04 1.64 1.69 2di3A1 LEU 80 HB3 -0.00 0.14 0.03 -0.04 1.64 1.76 2di3A1 LEU 80 HG -0.01 -0.05 -0.25 -0.04 1.64 1.30 2di3A1 LEU 80 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2di3A1 LEU 80 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 2di3A1 SER 81 H 0.01 0.24 -0.15 -0.55 8.46 8.01 2di3A1 SER 81 HA 0.01 -0.00 0.51 -0.75 4.49 4.25 2di3A1 SER 81 HB2 0.01 0.13 0.20 -0.04 3.95 4.25 2di3A1 SER 81 HB3 0.02 -0.08 -0.03 -0.04 3.93 3.79 2di3A1 LEU 82 H 0.01 0.70 -0.08 -0.55 8.37 8.44 2di3A1 LEU 82 HA 0.01 -0.00 0.40 -0.75 4.35 4.00 2di3A1 LEU 82 HB2 0.00 0.14 0.14 -0.04 1.64 1.88 2di3A1 LEU 82 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 2di3A1 LEU 82 HG 0.01 0.20 -0.08 -0.04 1.64 1.73 2di3A1 LEU 82 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.82 2di3A1 LEU 82 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2di3A1 SER 83 H 0.00 0.50 -0.20 -0.55 8.46 8.22 2di3A1 SER 83 HA -0.00 0.01 0.41 -0.75 4.49 4.15 2di3A1 SER 83 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 2di3A1 SER 83 HB3 -0.00 0.15 0.25 -0.04 3.93 4.28 2di3A1 VAL 84 H -0.00 0.76 0.05 -0.55 8.24 8.51 2di3A1 VAL 84 HA -0.01 -0.00 0.37 -0.75 4.13 3.74 2di3A1 VAL 84 HB 0.00 0.02 0.17 -0.04 2.12 2.27 2di3A1 VAL 84 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 2di3A1 VAL 84 HG23 -0.01 0.05 0.02 -0.04 0.95 0.97 2di3A1 THR 85 H 0.01 0.73 -0.12 -0.55 8.28 8.35 2di3A1 THR 85 HA 0.01 0.02 0.47 -0.75 4.39 4.13 2di3A1 THR 85 HB 0.01 0.11 0.10 -0.04 4.32 4.51 2di3A1 THR 85 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 2di3A1 LEU 86 H 0.00 0.52 -0.18 -0.55 8.37 8.17 2di3A1 LEU 86 HA 0.00 0.03 0.52 -0.75 4.35 4.15 2di3A1 LEU 86 HB2 -0.00 0.14 0.18 -0.04 1.64 1.92 2di3A1 LEU 86 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 2di3A1 LEU 86 HG 0.00 0.27 0.12 -0.04 1.64 1.99 2di3A1 LEU 86 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2di3A1 LEU 86 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 2di3A1 GLN 87 H -0.01 0.54 -0.15 -0.55 8.47 8.31 2di3A1 GLN 87 HA -0.01 0.04 0.48 -0.75 4.36 4.12 2di3A1 GLN 87 HB2 -0.01 0.12 0.06 -0.04 2.15 2.28 2di3A1 GLN 87 HB3 -0.01 -0.11 -0.09 -0.04 2.02 1.77 2di3A1 GLN 87 HG2 -0.01 -0.04 -0.02 -0.04 2.40 2.29 2di3A1 GLN 87 HG3 -0.01 0.32 0.02 -0.04 2.39 2.68 2di3A1 GLN 87 HE21 -0.01 -0.03 -0.10 -0.04 6.97 6.79 2di3A1 GLN 87 HE22 -0.01 0.00 -0.32 -0.04 7.69 7.33 2di3A1 LEU 88 H -0.02 0.39 -0.31 -0.55 8.37 7.89 2di3A1 LEU 88 HA -0.06 0.27 0.45 -0.75 4.35 4.26 2di3A1 LEU 88 HB2 -0.03 0.14 0.17 -0.04 1.64 1.88 2di3A1 LEU 88 HB3 -0.03 0.08 0.07 -0.04 1.64 1.72 2di3A1 LEU 88 HG -0.09 -0.06 -0.15 -0.04 1.64 1.31 2di3A1 LEU 88 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2di3A1 LEU 88 HD23 -0.36 0.04 -0.08 -0.04 0.89 0.44 2di3A1 VAL 89 H -0.01 0.45 -0.14 -0.55 8.24 7.99 2di3A1 VAL 89 HA -0.00 0.03 0.41 -0.75 4.13 3.82 2di3A1 VAL 89 HB 0.00 0.12 0.15 -0.04 2.12 2.35 2di3A1 VAL 89 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 2di3A1 VAL 89 HG23 0.01 0.07 0.09 -0.04 0.95 1.08 2di3A1 THR 90 H -0.01 0.27 -0.35 -0.55 8.28 7.65 2di3A1 THR 90 HA 0.00 0.15 0.70 -0.75 4.39 4.48 2di3A1 THR 90 HB -0.00 -0.03 0.17 -0.04 4.32 4.42 2di3A1 THR 90 HG23 -0.00 0.03 0.02 -0.04 1.22 1.22 2di3A1 ASN 91 H -0.01 0.41 -0.52 -0.55 8.53 7.86 2di3A1 ASN 91 HA -0.01 0.13 0.33 -0.75 4.76 4.45 2di3A1 ASN 91 HB2 0.00 0.25 0.03 -0.04 2.88 3.12 2di3A1 ASN 91 HB3 0.01 -0.11 0.15 -0.04 2.79 2.80 2di3A1 ASN 91 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 2di3A1 ASN 91 HD22 0.01 -0.05 0.07 -0.04 7.74 7.73 2di3A1 GLN 92 H -0.01 0.28 -0.29 -0.55 8.47 7.91 2di3A1 GLN 92 HA 0.00 0.06 0.47 -0.75 4.36 4.13 2di3A1 GLN 92 HB2 -0.00 0.02 0.05 -0.04 2.15 2.18 2di3A1 GLN 92 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.97 2di3A1 GLN 92 HG2 -0.00 -0.04 -0.06 -0.04 2.40 2.26 2di3A1 GLN 92 HG3 -0.00 0.01 0.07 -0.04 2.39 2.42 2di3A1 GLN 92 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2di3A1 GLN 92 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 2di3A1 VAL 93 H -0.01 0.52 -0.20 -0.55 8.24 8.00 2di3A1 VAL 93 HA 0.00 0.11 0.68 -0.75 4.13 4.17 2di3A1 VAL 93 HB -0.02 -0.02 -0.25 -0.04 2.12 1.78 2di3A1 VAL 93 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.71 2di3A1 VAL 93 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 2di3A1 GLY 94 H 0.02 0.07 0.09 -0.55 8.43 8.07 2di3A1 GLY 94 HA2 -0.03 0.37 0.99 -0.51 4.01 4.83 2di3A1 GLY 94 HA3 0.07 0.03 0.32 -0.51 4.01 3.91 2di3A1 HIS 95 H 0.09 0.29 0.17 -0.55 8.41 8.41 2di3A1 HIS 95 HA 0.18 0.09 0.42 -0.75 4.63 4.57 2di3A1 HIS 95 HB2 0.28 -0.00 0.13 -0.04 3.26 3.63 2di3A1 HIS 95 HB3 0.55 0.05 -0.00 -0.04 3.20 3.75 2di3A1 HIS 95 HD2 0.11 0.02 0.04 -0.04 6.97 7.10 2di3A1 HIS 95 HE1 0.15 0.04 0.05 -0.04 7.75 7.95 2di3A1 HIS 96 H 0.37 0.12 -0.18 -0.55 8.41 8.17 2di3A1 HIS 96 HA 0.07 0.10 0.35 -0.75 4.63 4.39 2di3A1 HIS 96 HB2 0.20 0.06 0.08 -0.04 3.26 3.56 2di3A1 HIS 96 HB3 0.10 -0.03 0.02 -0.04 3.20 3.24 2di3A1 HIS 96 HD2 0.06 0.00 -0.17 -0.04 6.97 6.81 2di3A1 HIS 96 HE1 0.11 0.03 -0.02 -0.04 7.75 7.83 2di3A1 ASP 97 H 0.13 0.12 -0.31 -0.55 8.40 7.79 2di3A1 ASP 97 HA -0.01 0.06 0.41 -0.75 4.63 4.34 2di3A1 ASP 97 HB2 0.01 0.13 0.11 -0.04 2.71 2.92 2di3A1 ASP 97 HB3 -0.00 0.03 0.01 -0.04 2.70 2.70 2di3A1 ILE 98 H -0.06 0.39 -0.17 -0.55 8.25 7.86 2di3A1 ILE 98 HA -0.12 0.03 0.39 -0.75 4.18 3.73 2di3A1 ILE 98 HB -0.52 0.13 0.12 -0.04 1.89 1.58 2di3A1 ILE 98 HG12 -0.10 -0.03 -0.06 -0.04 1.49 1.26 2di3A1 ILE 98 HG13 -0.10 0.07 -0.03 -0.04 1.21 1.11 2di3A1 ILE 98 HG23 -0.31 -0.01 -0.14 -0.04 0.93 0.44 2di3A1 ILE 98 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.69 2di3A1 TYR 99 H -0.09 0.53 -0.17 -0.55 8.29 8.02 2di3A1 TYR 99 HA -0.15 0.01 0.38 -0.75 4.56 4.05 2di3A1 TYR 99 HB2 -0.56 0.01 0.06 -0.04 3.06 2.53 2di3A1 TYR 99 HB3 -0.63 0.15 0.19 -0.04 2.98 2.64 2di3A1 TYR 99 HD2 -0.37 0.03 -0.05 -0.04 7.15 6.71 2di3A1 TYR 99 HE2 -0.06 -0.00 -0.23 -0.04 6.85 6.52 2di3A1 GLU 100 H -0.24 0.57 -0.07 -0.55 8.60 8.32 2di3A1 GLU 100 HA -0.47 0.01 0.38 -0.75 4.29 3.46 2di3A1 GLU 100 HB2 -0.14 0.09 0.12 -0.04 2.09 2.11 2di3A1 GLU 100 HB3 -0.13 -0.04 0.01 -0.04 1.99 1.78 2di3A1 GLU 100 HG2 -0.19 -0.03 0.03 -0.04 2.34 2.10 2di3A1 GLU 100 HG3 -0.45 0.22 0.07 -0.04 2.34 2.15 2di3A1 THR 101 H -0.15 0.51 -0.27 -0.55 8.28 7.83 2di3A1 THR 101 HA -0.09 -0.00 0.41 -0.75 4.39 3.96 2di3A1 THR 101 HB -0.09 0.10 0.14 -0.04 4.32 4.44 2di3A1 THR 101 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.02 2di3A1 ARG 102 H -0.15 0.64 -0.09 -0.55 8.46 8.31 2di3A1 ARG 102 HA -0.05 -0.02 0.43 -0.75 4.34 3.95 2di3A1 ARG 102 HB2 -0.11 0.12 0.14 -0.04 1.90 2.00 2di3A1 ARG 102 HB3 -0.05 -0.06 -0.01 -0.04 1.80 1.64 2di3A1 ARG 102 HG2 -0.02 -0.07 0.00 -0.04 1.67 1.54 2di3A1 ARG 102 HG3 -0.07 0.31 0.06 -0.04 1.67 1.93 2di3A1 ARG 102 HD2 0.08 -0.04 -0.05 -0.04 3.22 3.16 2di3A1 ARG 102 HD3 0.09 0.01 -0.06 -0.04 3.22 3.21 2di3A1 GLN 103 H -0.29 0.57 -0.15 -0.55 8.47 8.06 2di3A1 GLN 103 HA -0.09 -0.02 0.33 -0.75 4.36 3.83 2di3A1 GLN 103 HB2 -0.31 0.14 0.14 -0.04 2.15 2.08 2di3A1 GLN 103 HB3 -0.15 -0.05 0.00 -0.04 2.02 1.79 2di3A1 GLN 103 HG2 -0.70 0.13 0.04 -0.04 2.40 1.84 2di3A1 GLN 103 HG3 -0.80 -0.03 -0.03 -0.04 2.39 1.48 2di3A1 GLN 103 HE21 0.12 0.31 0.18 -0.04 6.97 7.54 2di3A1 GLN 103 HE22 0.08 -0.02 -0.02 -0.04 7.69 7.69 2di3A1 LEU 104 H -0.10 0.48 -0.24 -0.55 8.37 7.96 2di3A1 LEU 104 HA 0.02 0.01 0.44 -0.75 4.35 4.07 2di3A1 LEU 104 HB2 -0.05 0.01 0.10 -0.04 1.64 1.66 2di3A1 LEU 104 HB3 -0.06 0.11 0.21 -0.04 1.64 1.87 2di3A1 LEU 104 HG -0.05 -0.00 -0.27 -0.04 1.64 1.28 2di3A1 LEU 104 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 2di3A1 LEU 104 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2di3A1 LEU 105 H -0.02 0.64 0.06 -0.55 8.37 8.50 2di3A1 LEU 105 HA 0.04 0.01 0.44 -0.75 4.35 4.08 2di3A1 LEU 105 HB2 0.00 0.04 0.14 -0.04 1.64 1.78 2di3A1 LEU 105 HB3 0.02 -0.03 -0.00 -0.04 1.64 1.59 2di3A1 LEU 105 HG -0.04 0.13 0.10 -0.04 1.64 1.79 2di3A1 LEU 105 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 2di3A1 LEU 105 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 2di3A1 GLU 106 H 0.03 0.68 0.03 -0.55 8.60 8.80 2di3A1 GLU 106 HA 0.10 0.02 0.39 -0.75 4.29 4.04 2di3A1 GLU 106 HB2 0.05 0.18 0.05 -0.04 2.09 2.32 2di3A1 GLU 106 HB3 0.11 -0.06 -0.05 -0.04 1.99 1.95 2di3A1 GLU 106 HG2 0.08 -0.02 -0.01 -0.04 2.34 2.35 2di3A1 GLU 106 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 2di3A1 GLY 107 H 0.08 0.50 -0.26 -0.55 8.43 8.20 2di3A1 GLY 107 HA2 0.07 -0.03 0.44 -0.51 4.01 3.98 2di3A1 GLY 107 HA3 0.09 0.17 0.34 -0.51 4.01 4.10 2di3A1 TRP 108 H 0.30 0.50 -0.17 -0.55 7.97 8.06 2di3A1 TRP 108 HA 0.15 0.01 0.47 -0.75 4.62 4.49 2di3A1 TRP 108 HB2 0.04 0.02 0.13 -0.04 3.23 3.38 2di3A1 TRP 108 HB3 0.03 0.12 0.17 -0.04 3.23 3.50 2di3A1 TRP 108 HD1 0.02 0.03 -0.30 -0.04 7.22 6.93 2di3A1 TRP 108 HE1 -0.14 -0.04 0.00 -0.04 10.20 9.98 2di3A1 TRP 108 HE3 0.05 0.02 0.01 -0.04 7.59 7.63 2di3A1 TRP 108 HZ2 -0.37 -0.01 0.00 -0.04 7.44 7.02 2di3A1 TRP 108 HZ3 -0.00 -0.01 -0.00 -0.04 7.13 7.08 2di3A1 TRP 108 HH2 -0.18 -0.01 -0.00 -0.04 7.19 6.96 2di3A1 ALA 109 H 0.27 0.52 -0.12 -0.55 8.40 8.52 2di3A1 ALA 109 HA 0.23 -0.01 0.40 -0.75 4.34 4.21 2di3A1 ALA 109 HB3 0.14 0.03 0.10 -0.04 1.41 1.64 2di3A1 ALA 110 H 0.08 0.46 -0.28 -0.55 8.40 8.11 2di3A1 ALA 110 HA 0.03 0.05 0.36 -0.75 4.34 4.03 2di3A1 ALA 110 HB3 0.02 -0.02 -0.04 -0.04 1.41 1.33 2di3A1 LEU 111 H -0.06 0.58 -0.04 -0.55 8.37 8.30 2di3A1 LEU 111 HA -0.20 -0.02 0.30 -0.75 4.35 3.68 2di3A1 LEU 111 HB2 -0.14 0.02 0.15 -0.04 1.64 1.62 2di3A1 LEU 111 HB3 -0.30 0.06 0.16 -0.04 1.64 1.51 2di3A1 LEU 111 HG -0.89 0.00 -0.14 -0.04 1.64 0.58 2di3A1 LEU 111 HD13 -0.21 -0.03 0.02 -0.04 0.93 0.66 2di3A1 LEU 111 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.64 2di3A1 HIS 112 H -0.19 0.55 -0.40 -0.55 8.41 7.83 2di3A1 HIS 112 HA -0.21 0.16 0.95 -0.75 4.63 4.78 2di3A1 HIS 112 HB2 -0.52 0.08 0.21 -0.04 3.26 3.00 2di3A1 HIS 112 HB3 -0.22 -0.11 0.22 -0.04 3.20 3.05 2di3A1 HIS 112 HD2 -0.27 -0.01 0.02 -0.04 6.97 6.66 2di3A1 HIS 112 HE1 -1.16 -0.03 -0.02 -0.04 7.75 6.49 2di3A1 SER 113 H -0.06 0.26 -0.23 -0.55 8.46 7.89 2di3A1 SER 113 HA 0.07 0.16 1.04 -0.75 4.49 4.99 2di3A1 SER 113 HB2 0.17 -0.04 -0.09 -0.04 3.95 3.95 2di3A1 SER 113 HB3 0.08 0.28 -0.08 -0.04 3.93 4.18 2di3A1 SER 114 H 0.12 0.69 0.30 -0.55 8.46 9.02 2di3A1 SER 114 HA 0.06 0.14 0.93 -0.75 4.49 4.87 2di3A1 SER 114 HB2 0.04 0.06 0.01 -0.04 3.95 4.02 2di3A1 SER 114 HB3 0.05 0.12 0.13 -0.04 3.93 4.19 2di3A1 ALA 115 H 0.11 0.18 0.20 -0.55 8.40 8.34 2di3A1 ALA 115 HA 0.50 0.17 0.49 -0.75 4.34 4.74 2di3A1 ALA 115 HB3 0.11 0.03 0.12 -0.04 1.41 1.63 2di3A1 GLU 116 H 0.11 0.03 -0.18 -0.55 8.60 8.00 2di3A1 GLU 116 HA 0.07 0.16 0.61 -0.75 4.29 4.38 2di3A1 GLU 116 HB2 0.02 0.02 -0.02 -0.04 2.09 2.07 2di3A1 GLU 116 HB3 0.02 0.02 0.13 -0.04 1.99 2.11 2di3A1 GLU 116 HG2 0.03 0.01 0.03 -0.04 2.34 2.38 2di3A1 GLU 116 HG3 0.06 0.02 -0.02 -0.04 2.34 2.36 2di3A1 ARG 117 H 0.05 0.28 -0.41 -0.55 8.46 7.83 2di3A1 ARG 117 HA -0.10 0.12 0.69 -0.75 4.34 4.30 2di3A1 ARG 117 HB2 0.00 -0.18 0.06 -0.04 1.90 1.74 2di3A1 ARG 117 HB3 -0.01 0.13 0.19 -0.04 1.80 2.07 2di3A1 ARG 117 HG2 -0.07 0.22 -0.00 -0.04 1.67 1.77 2di3A1 ARG 117 HG3 -0.05 -0.10 0.05 -0.04 1.67 1.53 2di3A1 ARG 117 HD2 0.01 -0.17 -0.08 -0.04 3.22 2.94 2di3A1 ARG 117 HD3 0.02 0.14 -0.51 -0.04 3.22 2.82 2di3A1 GLY 118 H -0.40 0.19 0.02 -0.55 8.43 7.71 2di3A1 GLY 118 HA2 -0.68 0.13 0.40 -0.51 4.01 3.35 2di3A1 GLY 118 HA3 -2.11 -0.01 0.23 -0.51 4.01 1.61 2di3A1 ASP 119 H -0.56 0.23 0.04 -0.55 8.40 7.57 2di3A1 ASP 119 HA -0.40 0.18 0.63 -0.75 4.63 4.28 2di3A1 ASP 119 HB2 -0.23 0.15 0.12 -0.04 2.71 2.71 2di3A1 ASP 119 HB3 -0.18 -0.05 0.24 -0.04 2.70 2.67 2di3A1 TRP 120 H -0.73 0.53 -0.08 -0.55 7.97 7.15 2di3A1 TRP 120 HA -0.02 0.04 0.29 -0.75 4.62 4.17 2di3A1 TRP 120 HB2 -0.01 0.01 0.06 -0.04 3.23 3.25 2di3A1 TRP 120 HB3 -0.00 0.01 0.03 -0.04 3.23 3.23 2di3A1 TRP 120 HD1 -0.01 -0.04 0.11 -0.04 7.22 7.24 2di3A1 TRP 120 HE1 -0.02 0.50 0.29 -0.04 10.20 10.93 2di3A1 TRP 120 HE3 -0.06 -0.08 -0.14 -0.04 7.59 7.26 2di3A1 TRP 120 HZ2 -0.03 0.11 0.01 -0.04 7.44 7.49 2di3A1 TRP 120 HZ3 -0.11 -0.02 -0.02 -0.04 7.13 6.94 2di3A1 TRP 120 HH2 -0.05 0.07 -0.01 -0.04 7.19 7.16 2di3A1 ASP 121 H 0.09 0.17 -0.15 -0.55 8.40 7.96 2di3A1 ASP 121 HA 0.09 0.08 0.39 -0.75 4.63 4.45 2di3A1 ASP 121 HB2 0.02 0.01 0.02 -0.04 2.71 2.72 2di3A1 ASP 121 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 2di3A1 VAL 122 H 0.00 0.23 -0.30 -0.55 8.24 7.62 2di3A1 VAL 122 HA 0.00 0.06 0.43 -0.75 4.13 3.88 2di3A1 VAL 122 HB -0.04 0.20 0.14 -0.04 2.12 2.38 2di3A1 VAL 122 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 2di3A1 VAL 122 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.89 2di3A1 ALA 123 H 0.08 0.35 -0.13 -0.55 8.40 8.15 2di3A1 ALA 123 HA 0.16 0.03 0.40 -0.75 4.34 4.18 2di3A1 ALA 123 HB3 0.20 0.04 0.05 -0.04 1.41 1.66 2di3A1 GLU 124 H 0.14 0.69 -0.12 -0.55 8.60 8.77 2di3A1 GLU 124 HA 0.07 0.00 0.33 -0.75 4.29 3.94 2di3A1 GLU 124 HB2 0.10 0.07 0.07 -0.04 2.09 2.30 2di3A1 GLU 124 HB3 0.05 0.12 0.10 -0.04 1.99 2.23 2di3A1 GLU 124 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.27 2di3A1 GLU 124 HG3 0.01 -0.03 -0.10 -0.04 2.34 2.18 2di3A1 ALA 125 H 0.03 0.51 -0.28 -0.55 8.40 8.11 2di3A1 ALA 125 HA -0.03 -0.01 0.41 -0.75 4.34 3.95 2di3A1 ALA 125 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2di3A1 LEU 126 H -0.00 0.44 -0.27 -0.55 8.37 7.99 2di3A1 LEU 126 HA -0.23 0.00 0.47 -0.75 4.35 3.85 2di3A1 LEU 126 HB2 0.08 0.20 0.18 -0.04 1.64 2.06 2di3A1 LEU 126 HB3 -0.05 -0.05 0.00 -0.04 1.64 1.50 2di3A1 LEU 126 HG 0.02 0.21 0.05 -0.04 1.64 1.88 2di3A1 LEU 126 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.90 2di3A1 LEU 126 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.77 2di3A1 LEU 127 H -0.10 0.47 -0.14 -0.55 8.37 8.06 2di3A1 LEU 127 HA -0.24 -0.00 0.33 -0.75 4.35 3.68 2di3A1 LEU 127 HB2 -0.11 0.14 0.07 -0.04 1.64 1.71 2di3A1 LEU 127 HB3 -0.16 -0.04 0.01 -0.04 1.64 1.42 2di3A1 LEU 127 HG -0.33 0.19 -0.02 -0.04 1.64 1.44 2di3A1 LEU 127 HD13 -0.22 -0.01 -0.17 -0.04 0.93 0.50 2di3A1 LEU 127 HD23 -1.16 -0.02 -0.09 -0.04 0.89 -0.42 2di3A1 GLU 128 H -0.08 0.34 -0.42 -0.55 8.60 7.90 2di3A1 GLU 128 HA -0.04 0.04 0.44 -0.75 4.29 3.98 2di3A1 GLU 128 HB2 -0.04 -0.05 0.01 -0.04 2.09 1.97 2di3A1 GLU 128 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.96 2di3A1 GLU 128 HG2 -0.04 -0.10 0.08 -0.04 2.34 2.24 2di3A1 GLU 128 HG3 -0.07 0.32 0.33 -0.04 2.34 2.89 2di3A1 LYS 129 H -0.17 0.45 -0.06 -0.55 8.42 8.09 2di3A1 LYS 129 HA -0.07 0.01 0.45 -0.75 4.32 3.95 2di3A1 LYS 129 HB2 -0.60 0.13 0.13 -0.04 1.87 1.49 2di3A1 LYS 129 HB3 -0.33 -0.06 0.05 -0.04 1.79 1.40 2di3A1 LYS 129 HG2 -0.15 -0.06 0.04 -0.04 1.46 1.26 2di3A1 LYS 129 HG3 -0.27 0.20 0.11 -0.04 1.46 1.46 2di3A1 LYS 129 HD2 -0.40 -0.02 0.01 -0.04 1.69 1.23 2di3A1 LYS 129 HD3 -0.12 -0.03 0.01 -0.04 1.68 1.49 2di3A1 LYS 129 HE2 -0.10 -0.03 -0.02 -0.04 2.99 2.80 2di3A1 LYS 129 HE3 -0.18 0.04 -0.04 -0.04 2.99 2.77 2di3A1 MET 130 H -0.14 0.41 -0.30 -0.55 8.47 7.89 2di3A1 MET 130 HA 0.18 0.01 0.41 -0.75 4.52 4.37 2di3A1 MET 130 HB2 -0.15 0.08 0.05 -0.04 2.15 2.10 2di3A1 MET 130 HB3 -0.24 -0.06 0.05 -0.04 2.03 1.74 2di3A1 MET 130 HG2 -0.23 -0.03 0.03 -0.04 2.63 2.36 2di3A1 MET 130 HG3 -0.17 0.08 -0.01 -0.04 2.56 2.42 2di3A1 MET 130 HE3 -0.72 0.01 -0.09 -0.04 2.10 1.26 2di3A1 ASP 131 H 0.02 0.33 -0.67 -0.55 8.40 7.53 2di3A1 ASP 131 HA 0.10 0.04 0.48 -0.75 4.63 4.49 2di3A1 ASP 131 HB2 0.02 0.20 0.12 -0.04 2.71 3.01 2di3A1 ASP 131 HB3 0.03 -0.11 0.01 -0.04 2.70 2.59 2di3A1 ASP 132 H 0.08 0.29 -0.22 -0.55 8.40 8.00 2di3A1 ASP 132 HA 0.06 0.02 0.37 -0.75 4.63 4.33 2di3A1 ASP 132 HB2 0.07 0.07 0.14 -0.04 2.71 2.95 2di3A1 ASP 132 HB3 0.13 0.04 0.09 -0.04 2.70 2.92 2di3A1 PRO 133 HA 0.06 0.15 0.49 -0.51 4.44 4.63 2di3A1 PRO 133 HB2 0.03 -0.02 0.06 -0.04 2.28 2.31 2di3A1 PRO 133 HB3 0.02 0.06 0.15 -0.04 2.02 2.21 2di3A1 PRO 133 HG2 0.04 -0.02 0.04 -0.04 2.03 2.05 2di3A1 PRO 133 HG3 0.03 0.03 0.08 -0.04 2.03 2.12 2di3A1 PRO 133 HD2 0.05 0.01 0.22 -0.04 3.68 3.91 2di3A1 PRO 133 HD3 0.04 0.25 0.22 -0.04 3.65 4.12 2di3A1 SER 134 H 0.07 0.08 -0.32 -0.55 8.46 7.75 2di3A1 SER 134 HA 0.07 0.15 0.60 -0.75 4.49 4.55 2di3A1 SER 134 HB2 0.06 0.00 -0.00 -0.04 3.95 3.97 2di3A1 SER 134 HB3 0.05 -0.01 0.14 -0.04 3.93 4.07 2di3A1 LEU 135 H 0.14 0.40 -0.65 -0.55 8.37 7.71 2di3A1 LEU 135 HA 0.13 0.10 0.72 -0.75 4.35 4.56 2di3A1 LEU 135 HB2 0.19 -0.04 0.01 -0.04 1.64 1.77 2di3A1 LEU 135 HB3 0.28 0.18 0.07 -0.04 1.64 2.12 2di3A1 LEU 135 HG 0.28 0.04 -0.21 -0.04 1.64 1.70 2di3A1 LEU 135 HD13 0.23 -0.02 -0.02 -0.04 0.93 1.08 2di3A1 LEU 135 HD23 0.45 0.05 -0.14 -0.04 0.89 1.21 2di3A1 PRO 136 HA 0.03 0.10 0.43 -0.51 4.44 4.49 2di3A1 PRO 136 HB2 -0.02 -0.14 0.06 -0.04 2.28 2.14 2di3A1 PRO 136 HB3 0.01 0.12 0.12 -0.04 2.02 2.23 2di3A1 PRO 136 HG2 0.04 -0.20 0.10 -0.04 2.03 1.93 2di3A1 PRO 136 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 2di3A1 PRO 136 HD2 0.10 0.09 0.26 -0.04 3.68 4.09 2di3A1 PRO 136 HD3 0.07 0.27 0.22 -0.04 3.65 4.17 2di3A1 LEU 137 H -0.23 0.19 0.17 -0.55 8.37 7.95 2di3A1 LEU 137 HA 0.07 0.15 0.38 -0.75 4.35 4.19 2di3A1 LEU 137 HB2 -1.68 0.02 0.08 -0.04 1.64 0.02 2di3A1 LEU 137 HB3 -1.82 0.06 0.13 -0.04 1.64 -0.03 2di3A1 LEU 137 HG -0.48 -0.06 0.08 -0.04 1.64 1.14 2di3A1 LEU 137 HD13 -0.36 0.02 -0.19 -0.04 0.93 0.36 2di3A1 LEU 137 HD23 -0.94 0.02 -0.05 -0.04 0.89 -0.11 2di3A1 GLU 138 H -0.11 0.09 -0.22 -0.55 8.60 7.81 2di3A1 GLU 138 HA -0.06 0.10 0.37 -0.75 4.29 3.94 2di3A1 GLU 138 HB2 -0.05 -0.02 0.03 -0.04 2.09 2.00 2di3A1 GLU 138 HB3 -0.05 0.05 -0.02 -0.04 1.99 1.93 2di3A1 GLU 138 HG2 -0.06 0.06 0.00 -0.04 2.34 2.30 2di3A1 GLU 138 HG3 -0.10 0.03 0.01 -0.04 2.34 2.23 2di3A1 ASP 139 H -0.01 0.14 -0.22 -0.55 8.40 7.77 2di3A1 ASP 139 HA -0.24 0.05 0.40 -0.75 4.63 4.09 2di3A1 ASP 139 HB2 0.07 0.14 0.04 -0.04 2.71 2.92 2di3A1 ASP 139 HB3 -0.13 0.02 -0.03 -0.04 2.70 2.53 2di3A1 PHE 140 H 0.27 0.48 -0.22 -0.55 8.34 8.32 2di3A1 PHE 140 HA 0.31 0.07 0.36 -0.75 4.62 4.59 2di3A1 PHE 140 HB2 0.31 0.15 -0.00 -0.04 3.15 3.57 2di3A1 PHE 140 HB3 0.37 -0.00 0.13 -0.04 3.06 3.52 2di3A1 PHE 140 HD2 0.32 0.08 -0.10 -0.04 7.28 7.54 2di3A1 PHE 140 HE2 0.13 0.07 -0.04 -0.04 7.38 7.50 2di3A1 PHE 140 HZ 0.06 -0.04 -0.04 -0.04 7.32 7.26 2di3A1 LEU 141 H 0.35 0.67 -0.09 -0.55 8.37 8.75 2di3A1 LEU 141 HA 0.25 -0.01 0.38 -0.75 4.35 4.22 2di3A1 LEU 141 HB2 0.11 0.13 0.10 -0.04 1.64 1.94 2di3A1 LEU 141 HB3 0.13 -0.07 0.04 -0.04 1.64 1.70 2di3A1 LEU 141 HG 0.57 0.04 0.05 -0.04 1.64 2.25 2di3A1 LEU 141 HD13 0.06 -0.03 -0.23 -0.04 0.93 0.69 2di3A1 LEU 141 HD23 0.33 -0.02 -0.05 -0.04 0.89 1.11 2di3A1 ARG 142 H -0.05 0.38 -0.47 -0.55 8.46 7.77 2di3A1 ARG 142 HA -0.02 -0.02 0.47 -0.75 4.34 4.01 2di3A1 ARG 142 HB2 -0.15 0.12 0.13 -0.04 1.90 1.96 2di3A1 ARG 142 HB3 -0.46 0.15 0.14 -0.04 1.80 1.59 2di3A1 ARG 142 HG2 -0.13 -0.03 -0.08 -0.04 1.67 1.38 2di3A1 ARG 142 HG3 -0.08 -0.05 0.02 -0.04 1.67 1.53 2di3A1 ARG 142 HD2 -0.28 0.01 -0.05 -0.04 3.22 2.87 2di3A1 ARG 142 HD3 -0.10 -0.03 -0.03 -0.04 3.22 3.02 2di3A1 PHE 143 H -0.18 0.60 -0.09 -0.55 8.34 8.12 2di3A1 PHE 143 HA -0.00 0.01 0.49 -0.75 4.62 4.36 2di3A1 PHE 143 HB2 -0.16 0.20 0.15 -0.04 3.15 3.30 2di3A1 PHE 143 HB3 -0.10 -0.06 0.00 -0.04 3.06 2.87 2di3A1 PHE 143 HD2 -0.00 -0.02 -0.08 -0.04 7.28 7.13 2di3A1 PHE 143 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.27 2di3A1 PHE 143 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 2di3A1 ASP 144 H 0.01 0.48 -0.18 -0.55 8.40 8.16 2di3A1 ASP 144 HA -0.07 0.02 0.32 -0.75 4.63 4.14 2di3A1 ASP 144 HB2 -0.01 0.10 0.05 -0.04 2.71 2.80 2di3A1 ASP 144 HB3 0.16 0.12 0.11 -0.04 2.70 3.05 2di3A1 ALA 145 H 0.13 0.55 -0.20 -0.55 8.40 8.33 2di3A1 ALA 145 HA 0.21 0.00 0.35 -0.75 4.34 4.15 2di3A1 ALA 145 HB3 0.10 0.04 0.07 -0.04 1.41 1.58 2di3A1 GLU 146 H 0.13 0.39 -0.31 -0.55 8.60 8.26 2di3A1 GLU 146 HA 0.08 0.01 0.43 -0.75 4.29 4.05 2di3A1 GLU 146 HB2 0.11 0.02 0.10 -0.04 2.09 2.28 2di3A1 GLU 146 HB3 0.17 0.14 0.18 -0.04 1.99 2.44 2di3A1 GLU 146 HG2 0.09 -0.01 -0.25 -0.04 2.34 2.13 2di3A1 GLU 146 HG3 0.07 -0.05 0.02 -0.04 2.34 2.33 2di3A1 PHE 147 H 0.20 0.68 -0.17 -0.55 8.34 8.49 2di3A1 PHE 147 HA -0.07 -0.03 0.41 -0.75 4.62 4.18 2di3A1 PHE 147 HB2 -0.18 0.01 0.07 -0.04 3.15 3.01 2di3A1 PHE 147 HB3 -0.26 0.23 0.19 -0.04 3.06 3.17 2di3A1 PHE 147 HD2 -0.59 0.05 -0.03 -0.04 7.28 6.66 2di3A1 PHE 147 HE2 -0.27 -0.03 -0.11 -0.04 7.38 6.93 2di3A1 PHE 147 HZ -0.14 0.07 -0.04 -0.04 7.32 7.17 2di3A1 HIS 148 H 0.17 0.52 -0.19 -0.55 8.41 8.37 2di3A1 HIS 148 HA -0.23 0.00 0.37 -0.75 4.63 4.03 2di3A1 HIS 148 HB2 0.08 0.13 0.10 -0.04 3.26 3.54 2di3A1 HIS 148 HB3 0.05 -0.05 -0.03 -0.04 3.20 3.12 2di3A1 HIS 148 HD2 0.23 0.20 -0.15 -0.04 6.97 7.21 2di3A1 HIS 148 HE1 0.27 -0.02 -0.07 -0.04 7.75 7.89 2di3A1 VAL 149 H 0.06 0.39 -0.35 -0.55 8.24 7.79 2di3A1 VAL 149 HA 0.03 0.00 0.46 -0.75 4.13 3.87 2di3A1 VAL 149 HB 0.03 0.13 0.16 -0.04 2.12 2.40 2di3A1 VAL 149 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.82 2di3A1 VAL 149 HG23 0.05 0.03 -0.09 -0.04 0.95 0.90 2di3A1 VAL 150 H -0.06 0.66 -0.05 -0.55 8.24 8.24 2di3A1 VAL 150 HA -0.06 0.01 0.35 -0.75 4.13 3.67 2di3A1 VAL 150 HB -0.14 0.15 0.20 -0.04 2.12 2.29 2di3A1 VAL 150 HG13 -0.06 -0.05 -0.17 -0.04 0.97 0.65 2di3A1 VAL 150 HG23 -0.01 0.06 -0.01 -0.04 0.95 0.94 2di3A1 ILE 151 H -0.27 0.56 -0.16 -0.55 8.25 7.83 2di3A1 ILE 151 HA 0.12 0.02 0.39 -0.75 4.18 3.95 2di3A1 ILE 151 HB 0.10 -0.04 -0.00 -0.04 1.89 1.91 2di3A1 ILE 151 HG12 -0.42 0.13 0.08 -0.04 1.49 1.25 2di3A1 ILE 151 HG13 -0.07 0.07 -0.22 -0.04 1.21 0.95 2di3A1 ILE 151 HG23 -0.40 0.03 -0.03 -0.04 0.93 0.49 2di3A1 ILE 151 HD13 -0.27 -0.03 -0.10 -0.04 0.88 0.44 2di3A1 SER 152 H -0.03 0.38 -0.52 -0.55 8.46 7.75 2di3A1 SER 152 HA 0.07 0.05 0.38 -0.75 4.49 4.23 2di3A1 SER 152 HB2 0.06 -0.11 0.01 -0.04 3.95 3.87 2di3A1 SER 152 HB3 0.05 0.15 0.11 -0.04 3.93 4.19 2di3A1 LYS 153 H -0.04 0.40 -0.35 -0.55 8.42 7.88 2di3A1 LYS 153 HA -0.02 0.01 0.42 -0.75 4.32 3.98 2di3A1 LYS 153 HB2 -0.13 0.13 0.11 -0.04 1.87 1.93 2di3A1 LYS 153 HB3 -0.10 0.01 0.12 -0.04 1.79 1.78 2di3A1 LYS 153 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 2di3A1 LYS 153 HG3 -0.05 0.16 0.08 -0.04 1.46 1.61 2di3A1 LYS 153 HD2 -0.08 -0.02 0.06 -0.04 1.69 1.61 2di3A1 LYS 153 HD3 -0.07 -0.00 0.04 -0.04 1.68 1.61 2di3A1 LYS 153 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2di3A1 LYS 153 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.85 2di3A1 GLY 154 H 0.01 0.31 -0.78 -0.55 8.43 7.41 2di3A1 GLY 154 HA2 -0.10 0.02 0.27 -0.51 4.01 3.69 2di3A1 GLY 154 HA3 0.14 0.00 0.24 -0.51 4.01 3.88 2di3A1 ALA 155 H 0.06 0.41 -0.38 -0.55 8.40 7.94 2di3A1 ALA 155 HA 0.09 0.21 0.57 -0.75 4.34 4.46 2di3A1 ALA 155 HB3 0.13 -0.06 0.13 -0.04 1.41 1.58 2di3A1 GLU 156 H 0.09 0.71 0.40 -0.55 8.60 9.25 2di3A1 GLU 156 HA 0.04 0.06 0.42 -0.75 4.29 4.05 2di3A1 GLU 156 HB2 0.06 0.10 0.12 -0.04 2.09 2.33 2di3A1 GLU 156 HB3 0.09 -0.06 0.09 -0.04 1.99 2.07 2di3A1 GLU 156 HG2 0.04 0.01 0.10 -0.04 2.34 2.45 2di3A1 GLU 156 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 2di3A1 ASN 157 H 0.15 0.11 -0.15 -0.55 8.53 8.08 2di3A1 ASN 157 HA 0.06 0.19 0.73 -0.75 4.76 4.99 2di3A1 ASN 157 HB2 0.18 0.05 0.07 -0.04 2.88 3.14 2di3A1 ASN 157 HB3 0.19 -0.03 0.17 -0.04 2.79 3.07 2di3A1 ASN 157 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.94 2di3A1 ASN 157 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 2di3A1 PRO 158 HA 0.01 0.16 0.36 -0.51 4.44 4.47 2di3A1 PRO 158 HB2 -0.00 -0.03 0.01 -0.04 2.28 2.22 2di3A1 PRO 158 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 2di3A1 PRO 158 HG2 0.00 0.01 0.11 -0.04 2.03 2.12 2di3A1 PRO 158 HG3 0.01 0.18 0.09 -0.04 2.03 2.27 2di3A1 PRO 158 HD2 0.02 -0.03 0.22 -0.04 3.68 3.85 2di3A1 PRO 158 HD3 0.03 0.49 0.48 -0.04 3.65 4.61 2di3A1 LEU 159 H 0.01 0.15 -0.24 -0.55 8.37 7.74 2di3A1 LEU 159 HA -0.01 0.08 0.44 -0.75 4.35 4.11 2di3A1 LEU 159 HB2 -0.01 0.01 0.06 -0.04 1.64 1.65 2di3A1 LEU 159 HB3 -0.03 0.02 -0.07 -0.04 1.64 1.51 2di3A1 LEU 159 HG -0.02 -0.00 0.03 -0.04 1.64 1.60 2di3A1 LEU 159 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2di3A1 LEU 159 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 2di3A1 ILE 160 H 0.03 0.43 -0.29 -0.55 8.25 7.87 2di3A1 ILE 160 HA -0.01 0.02 0.39 -0.75 4.18 3.83 2di3A1 ILE 160 HB 0.10 0.16 0.10 -0.04 1.89 2.20 2di3A1 ILE 160 HG12 0.09 0.07 0.09 -0.04 1.49 1.70 2di3A1 ILE 160 HG13 0.28 0.03 0.03 -0.04 1.21 1.50 2di3A1 ILE 160 HG23 0.09 -0.01 -0.02 -0.04 0.93 0.95 2di3A1 ILE 160 HD13 -0.14 -0.02 -0.02 -0.04 0.88 0.66 2di3A1 SER 161 H 0.03 0.36 -0.20 -0.55 8.46 8.09 2di3A1 SER 161 HA 0.02 0.01 0.38 -0.75 4.49 4.15 2di3A1 SER 161 HB2 -0.00 -0.01 0.00 -0.04 3.95 3.90 2di3A1 SER 161 HB3 0.01 0.08 -0.21 -0.04 3.93 3.76 2di3A1 THR 162 H 0.00 0.27 -0.35 -0.55 8.28 7.66 2di3A1 THR 162 HA -0.00 0.05 0.51 -0.75 4.39 4.19 2di3A1 THR 162 HB -0.01 0.14 0.21 -0.04 4.32 4.63 2di3A1 THR 162 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 2di3A1 LEU 163 H -0.01 0.57 -0.06 -0.55 8.37 8.32 2di3A1 LEU 163 HA -0.01 0.01 0.42 -0.75 4.35 4.01 2di3A1 LEU 163 HB2 -0.01 0.16 0.15 -0.04 1.64 1.90 2di3A1 LEU 163 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 2di3A1 LEU 163 HG -0.03 0.17 0.05 -0.04 1.64 1.79 2di3A1 LEU 163 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.80 2di3A1 LEU 163 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2di3A1 MET 164 H 0.01 0.54 -0.18 -0.55 8.47 8.29 2di3A1 MET 164 HA 0.02 -0.02 0.38 -0.75 4.52 4.14 2di3A1 MET 164 HB2 0.02 0.12 0.19 -0.04 2.15 2.44 2di3A1 MET 164 HB3 0.04 -0.05 -0.02 -0.04 2.03 1.95 2di3A1 MET 164 HG2 0.03 0.20 0.00 -0.04 2.63 2.82 2di3A1 MET 164 HG3 0.04 -0.01 -0.09 -0.04 2.56 2.47 2di3A1 MET 164 HE3 0.08 0.01 -0.16 -0.04 2.10 1.98 2di3A1 GLU 165 H 0.01 0.74 -0.10 -0.55 8.60 8.70 2di3A1 GLU 165 HA 0.02 -0.03 0.44 -0.75 4.29 3.96 2di3A1 GLU 165 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 2di3A1 GLU 165 HB3 0.00 0.11 0.23 -0.04 1.99 2.29 2di3A1 GLU 165 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 2di3A1 GLU 165 HG3 0.01 -0.00 -0.16 -0.04 2.34 2.15 2di3A1 ALA 166 H 0.00 0.58 -0.17 -0.55 8.40 8.27 2di3A1 ALA 166 HA 0.01 0.14 0.42 -0.75 4.34 4.16 2di3A1 ALA 166 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 2di3A1 LEU 167 H 0.01 0.44 -0.44 -0.55 8.37 7.83 2di3A1 LEU 167 HA 0.01 0.02 0.71 -0.75 4.35 4.34 2di3A1 LEU 167 HB2 0.01 0.17 0.09 -0.04 1.64 1.87 2di3A1 LEU 167 HB3 0.01 -0.13 0.04 -0.04 1.64 1.51 2di3A1 LEU 167 HG -0.01 0.11 -0.05 -0.04 1.64 1.64 2di3A1 LEU 167 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2di3A1 LEU 167 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 2di3A1 ARG 168 H 0.03 0.47 -0.17 -0.55 8.46 8.23 2di3A1 ARG 168 HA 0.05 0.01 0.33 -0.75 4.34 3.98 2di3A1 ARG 168 HB2 0.04 0.11 0.15 -0.04 1.90 2.15 2di3A1 ARG 168 HB3 0.03 0.04 0.14 -0.04 1.80 1.97 2di3A1 ARG 168 HG2 0.05 -0.05 -0.29 -0.04 1.67 1.34 2di3A1 ARG 168 HG3 0.07 -0.04 -0.20 -0.04 1.67 1.45 2di3A1 ARG 168 HD2 0.06 -0.05 -0.09 -0.04 3.22 3.10 2di3A1 ARG 168 HD3 0.04 0.03 -0.03 -0.04 3.22 3.22 2di3A1 LEU 169 H 0.03 0.24 -0.10 -0.55 8.37 7.99 2di3A1 LEU 169 HA 0.04 0.07 0.48 -0.75 4.35 4.18 2di3A1 LEU 169 HB2 0.02 0.00 0.05 -0.04 1.64 1.67 2di3A1 LEU 169 HB3 0.02 0.01 0.02 -0.04 1.64 1.65 2di3A1 LEU 169 HG 0.02 0.05 0.04 -0.04 1.64 1.71 2di3A1 LEU 169 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2di3A1 LEU 169 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2di3A1 SER 170 H 0.03 0.25 -0.23 -0.55 8.46 7.97 2di3A1 SER 170 HA 0.05 0.05 0.47 -0.75 4.49 4.31 2di3A1 SER 170 HB2 0.02 0.18 0.14 -0.04 3.95 4.25 2di3A1 SER 170 HB3 0.03 -0.02 -0.04 -0.04 3.93 3.86 2di3A1 VAL 171 H 0.06 0.51 -0.15 -0.55 8.24 8.12 2di3A1 VAL 171 HA 0.16 0.02 0.43 -0.75 4.13 3.98 2di3A1 VAL 171 HB 0.08 0.17 0.14 -0.04 2.12 2.47 2di3A1 VAL 171 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.91 2di3A1 VAL 171 HG23 0.04 0.03 -0.05 -0.04 0.95 0.92 2di3A1 ALA 172 H 0.09 0.49 -0.11 -0.55 8.40 8.32 2di3A1 ALA 172 HA 0.09 0.05 0.39 -0.75 4.34 4.12 2di3A1 ALA 172 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 2di3A1 ASP 173 H 0.08 0.57 -0.12 -0.55 8.40 8.39 2di3A1 ASP 173 HA 0.06 -0.01 0.37 -0.75 4.63 4.30 2di3A1 ASP 173 HB2 0.09 0.08 0.16 -0.04 2.71 3.00 2di3A1 ASP 173 HB3 0.08 -0.03 0.01 -0.04 2.70 2.72 2di3A1 HIS 174 H 0.24 0.53 -0.34 -0.55 8.41 8.30 2di3A1 HIS 174 HA 0.29 -0.01 0.41 -0.75 4.63 4.58 2di3A1 HIS 174 HB2 0.17 -0.05 0.08 -0.04 3.26 3.43 2di3A1 HIS 174 HB3 0.14 0.15 0.26 -0.04 3.20 3.70 2di3A1 HIS 174 HD2 0.16 0.04 -0.03 -0.04 6.97 7.10 2di3A1 HIS 174 HE1 0.43 -0.04 -0.03 -0.04 7.75 8.06 2di3A1 THR 175 H 0.13 0.64 -0.02 -0.55 8.28 8.48 2di3A1 THR 175 HA -0.05 0.03 0.35 -0.75 4.39 3.97 2di3A1 THR 175 HB -0.03 -0.05 0.01 -0.04 4.32 4.21 2di3A1 THR 175 HG23 0.10 0.07 0.02 -0.04 1.22 1.37 2di3A1 VAL 176 H 0.06 0.64 -0.13 -0.55 8.24 8.26 2di3A1 VAL 176 HA -0.03 -0.02 0.40 -0.75 4.13 3.73 2di3A1 VAL 176 HB 0.02 0.12 0.13 -0.04 2.12 2.35 2di3A1 VAL 176 HG13 -0.06 -0.03 -0.13 -0.04 0.97 0.71 2di3A1 VAL 176 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95 2di3A1 ALA 177 H 0.05 0.57 -0.14 -0.55 8.40 8.33 2di3A1 ALA 177 HA 0.01 -0.02 0.38 -0.75 4.34 3.95 2di3A1 ALA 177 HB3 0.14 0.04 0.11 -0.04 1.41 1.66 2di3A1 ARG 178 H -0.09 0.38 -0.31 -0.55 8.46 7.89 2di3A1 ARG 178 HA -0.17 0.08 0.51 -0.75 4.34 4.00 2di3A1 ARG 178 HB2 -0.13 0.08 0.06 -0.04 1.90 1.88 2di3A1 ARG 178 HB3 -0.26 -0.05 0.03 -0.04 1.80 1.48 2di3A1 ARG 178 HG2 -0.54 -0.03 -0.02 -0.04 1.67 1.03 2di3A1 ARG 178 HG3 -0.60 0.14 0.05 -0.04 1.67 1.21 2di3A1 ARG 178 HD2 -0.19 -0.12 -0.04 -0.04 3.22 2.83 2di3A1 ARG 178 HD3 -0.29 0.00 -0.07 -0.04 3.22 2.82 2di3A1 ALA 179 H -0.01 0.39 -0.26 -0.55 8.40 7.98 2di3A1 ALA 179 HA 0.06 0.03 0.52 -0.75 4.34 4.19 2di3A1 ALA 179 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 2di3A1 ARG 180 H -0.09 0.41 -0.08 -0.55 8.46 8.15 2di3A1 ARG 180 HA -0.12 -0.06 0.33 -0.75 4.34 3.74 2di3A1 ARG 180 HB2 -0.05 0.09 0.05 -0.04 1.90 1.95 2di3A1 ARG 180 HB3 -0.06 -0.05 0.04 -0.04 1.80 1.70 2di3A1 ARG 180 HG2 -0.07 0.26 0.15 -0.04 1.67 1.97 2di3A1 ARG 180 HG3 -0.04 -0.04 0.06 -0.04 1.67 1.61 2di3A1 ARG 180 HD2 -0.09 -0.03 0.05 -0.04 3.22 3.11 2di3A1 ARG 180 HD3 -0.14 -0.07 0.04 -0.04 3.22 3.01 2di3A1 ALA 181 H -0.06 0.17 -0.52 -0.55 8.40 7.45 2di3A1 ALA 181 HA -0.03 0.06 0.54 -0.75 4.34 4.15 2di3A1 ALA 181 HB3 -0.06 0.08 0.02 -0.04 1.41 1.41 2di3A1 LEU 182 H -0.00 0.81 -0.12 -0.55 8.37 8.51 2di3A1 LEU 182 HA -0.00 0.08 0.45 -0.75 4.35 4.12 2di3A1 LEU 182 HB2 0.20 0.08 0.15 -0.04 1.64 2.03 2di3A1 LEU 182 HB3 0.15 -0.22 -0.12 -0.04 1.64 1.41 2di3A1 LEU 182 HG 0.00 0.16 0.16 -0.04 1.64 1.91 2di3A1 LEU 182 HD13 0.39 -0.04 0.03 -0.04 0.93 1.27 2di3A1 LEU 182 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.70 2di3A1 PRO 183 HA 0.01 0.11 0.45 -0.51 4.44 4.50 2di3A1 PRO 183 HB2 -0.00 -0.04 0.08 -0.04 2.28 2.27 2di3A1 PRO 183 HB3 -0.01 0.10 0.18 -0.04 2.02 2.25 2di3A1 PRO 183 HG2 -0.01 -0.07 0.04 -0.04 2.03 1.95 2di3A1 PRO 183 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 2di3A1 PRO 183 HD2 -0.01 -0.00 0.24 -0.04 3.68 3.87 2di3A1 PRO 183 HD3 -0.02 0.37 0.34 -0.04 3.65 4.30 2di3A1 ASP 184 H 0.05 0.12 -0.50 -0.55 8.40 7.52 2di3A1 ASP 184 HA 0.05 0.13 0.69 -0.75 4.63 4.75 2di3A1 ASP 184 HB2 -0.00 0.14 -0.19 -0.04 2.71 2.62 2di3A1 ASP 184 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.77 2di3A1 TRP 185 H 0.22 0.32 0.04 -0.55 7.97 8.00 2di3A1 TRP 185 HA -0.05 0.09 0.52 -0.75 4.62 4.43 2di3A1 TRP 185 HB2 -0.04 0.17 0.10 -0.04 3.23 3.41 2di3A1 TRP 185 HB3 -0.04 0.02 0.11 -0.04 3.23 3.28 2di3A1 TRP 185 HD1 -0.07 0.05 -0.12 -0.04 7.22 7.04 2di3A1 TRP 185 HE1 -0.18 0.15 -0.05 -0.04 10.20 10.09 2di3A1 TRP 185 HE3 -0.00 0.06 0.05 -0.04 7.59 7.66 2di3A1 TRP 185 HZ2 -0.56 0.04 0.02 -0.04 7.44 6.89 2di3A1 TRP 185 HZ3 0.22 0.05 -0.01 -0.04 7.13 7.35 2di3A1 TRP 185 HH2 0.03 0.01 -0.03 -0.04 7.19 7.17 2di3A1 ARG 186 H 0.03 0.13 -0.06 -0.55 8.46 8.01 2di3A1 ARG 186 HA -0.26 0.15 0.42 -0.75 4.34 3.90 2di3A1 ARG 186 HB2 -0.04 -0.03 0.06 -0.04 1.90 1.84 2di3A1 ARG 186 HB3 -0.06 0.07 0.03 -0.04 1.80 1.80 2di3A1 ARG 186 HG2 0.06 -0.05 0.08 -0.04 1.67 1.73 2di3A1 ARG 186 HG3 0.03 0.05 0.04 -0.04 1.67 1.75 2di3A1 ARG 186 HD2 0.19 -0.11 -0.07 -0.04 3.22 3.19 2di3A1 ARG 186 HD3 0.12 0.06 0.02 -0.04 3.22 3.38 2di3A1 ALA 187 H -0.11 0.08 -0.31 -0.55 8.40 7.52 2di3A1 ALA 187 HA -0.12 0.10 0.45 -0.75 4.34 4.02 2di3A1 ALA 187 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 2di3A1 THR 188 H -0.23 0.35 -0.14 -0.55 8.28 7.72 2di3A1 THR 188 HA -0.16 0.04 0.43 -0.75 4.39 3.94 2di3A1 THR 188 HB -0.38 0.03 0.23 -0.04 4.32 4.15 2di3A1 THR 188 HG23 -0.08 -0.00 -0.14 -0.04 1.22 0.96 2di3A1 SER 189 H -1.10 0.73 0.02 -0.55 8.46 7.57 2di3A1 SER 189 HA -0.79 -0.02 0.37 -0.75 4.49 3.30 2di3A1 SER 189 HB2 -1.08 0.05 0.05 -0.04 3.95 2.93 2di3A1 SER 189 HB3 -2.19 -0.05 0.11 -0.04 3.93 1.75 2di3A1 ALA 190 H -0.32 0.25 -0.69 -0.55 8.40 7.09 2di3A1 ALA 190 HA -0.11 0.07 0.50 -0.75 4.34 4.05 2di3A1 ALA 190 HB3 -0.11 0.07 0.13 -0.04 1.41 1.46 2di3A1 ARG 191 H -0.14 0.51 0.03 -0.55 8.46 8.31 2di3A1 ARG 191 HA -0.04 0.01 0.45 -0.75 4.34 4.00 2di3A1 ARG 191 HB2 -0.06 0.03 0.14 -0.04 1.90 1.97 2di3A1 ARG 191 HB3 -0.06 0.10 0.11 -0.04 1.80 1.91 2di3A1 ARG 191 HG2 0.00 -0.05 -0.04 -0.04 1.67 1.54 2di3A1 ARG 191 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.64 2di3A1 ARG 191 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2di3A1 ARG 191 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 2di3A1 LEU 192 H -0.11 0.47 -0.28 -0.55 8.37 7.90 2di3A1 LEU 192 HA -0.01 0.03 0.46 -0.75 4.35 4.08 2di3A1 LEU 192 HB2 0.07 0.13 0.07 -0.04 1.64 1.87 2di3A1 LEU 192 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.54 2di3A1 LEU 192 HG -0.08 0.26 -0.05 -0.04 1.64 1.73 2di3A1 LEU 192 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.83 2di3A1 LEU 192 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 2di3A1 GLN 193 H 0.01 0.51 -0.18 -0.55 8.47 8.27 2di3A1 GLN 193 HA 0.09 0.00 0.42 -0.75 4.36 4.12 2di3A1 GLN 193 HB2 0.02 0.16 0.19 -0.04 2.15 2.48 2di3A1 GLN 193 HB3 0.03 -0.06 -0.04 -0.04 2.02 1.91 2di3A1 GLN 193 HG2 0.31 0.16 0.07 -0.04 2.40 2.90 2di3A1 GLN 193 HG3 0.15 0.05 -0.04 -0.04 2.39 2.51 2di3A1 GLN 193 HE21 -0.07 -0.06 0.01 -0.04 6.97 6.81 2di3A1 GLN 193 HE22 0.05 0.04 -0.20 -0.04 7.69 7.54 2di3A1 LYS 194 H -0.03 0.49 -0.15 -0.55 8.42 8.18 2di3A1 LYS 194 HA -0.02 0.02 0.41 -0.75 4.32 3.98 2di3A1 LYS 194 HB2 -0.02 0.11 0.14 -0.04 1.87 2.06 2di3A1 LYS 194 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 2di3A1 LYS 194 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 2di3A1 LYS 194 HG3 -0.03 0.19 0.06 -0.04 1.46 1.64 2di3A1 LYS 194 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.60 2di3A1 LYS 194 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2di3A1 LYS 194 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2di3A1 LYS 194 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2di3A1 GLU 195 H -0.04 0.50 -0.28 -0.55 8.60 8.23 2di3A1 GLU 195 HA -0.00 -0.01 0.40 -0.75 4.29 3.92 2di3A1 GLU 195 HB2 0.03 0.12 0.16 -0.04 2.09 2.36 2di3A1 GLU 195 HB3 0.10 -0.07 0.03 -0.04 1.99 2.00 2di3A1 GLU 195 HG2 0.06 -0.10 0.02 -0.04 2.34 2.28 2di3A1 GLU 195 HG3 0.02 0.43 0.18 -0.04 2.34 2.94 2di3A1 HIS 196 H -0.14 0.63 -0.17 -0.55 8.41 8.18 2di3A1 HIS 196 HA -0.14 -0.02 0.39 -0.75 4.63 4.11 2di3A1 HIS 196 HB2 -0.25 0.13 0.17 -0.04 3.26 3.28 2di3A1 HIS 196 HB3 -0.71 -0.07 -0.05 -0.04 3.20 2.33 2di3A1 HIS 196 HD2 -0.29 -0.06 -0.07 -0.04 6.97 6.51 2di3A1 HIS 196 HE1 0.12 -0.04 -0.10 -0.04 7.75 7.69 2di3A1 ARG 197 H -0.01 0.65 -0.16 -0.55 8.46 8.39 2di3A1 ARG 197 HA -0.01 -0.00 0.39 -0.75 4.34 3.96 2di3A1 ARG 197 HB2 -0.02 0.21 0.18 -0.04 1.90 2.23 2di3A1 ARG 197 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.67 2di3A1 ARG 197 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.57 2di3A1 ARG 197 HG3 -0.02 -0.06 0.03 -0.04 1.67 1.57 2di3A1 ARG 197 HD2 -0.04 0.03 -0.01 -0.04 3.22 3.16 2di3A1 ARG 197 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.11 2di3A1 ALA 198 H -0.01 0.53 -0.18 -0.55 8.40 8.20 2di3A1 ALA 198 HA -0.03 0.01 0.42 -0.75 4.34 3.99 2di3A1 ALA 198 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2di3A1 ILE 199 H 0.01 0.55 -0.21 -0.55 8.25 8.06 2di3A1 ILE 199 HA -0.03 -0.01 0.42 -0.75 4.18 3.81 2di3A1 ILE 199 HB 0.10 0.15 0.16 -0.04 1.89 2.26 2di3A1 ILE 199 HG12 0.03 -0.08 -0.07 -0.04 1.49 1.33 2di3A1 ILE 199 HG13 0.00 0.21 0.04 -0.04 1.21 1.42 2di3A1 ILE 199 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.72 2di3A1 ILE 199 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 2di3A1 LEU 200 H 0.06 0.67 -0.11 -0.55 8.37 8.45 2di3A1 LEU 200 HA -0.18 -0.01 0.33 -0.75 4.35 3.74 2di3A1 LEU 200 HB2 0.26 0.03 0.06 -0.04 1.64 1.94 2di3A1 LEU 200 HB3 0.04 0.13 0.09 -0.04 1.64 1.86 2di3A1 LEU 200 HG -0.08 -0.02 -0.18 -0.04 1.64 1.32 2di3A1 LEU 200 HD13 0.14 -0.03 0.02 -0.04 0.93 1.02 2di3A1 LEU 200 HD23 0.14 0.01 -0.09 -0.04 0.89 0.91 2di3A1 ALA 201 H -0.08 0.46 -0.39 -0.55 8.40 7.85 2di3A1 ALA 201 HA -0.15 0.01 0.44 -0.75 4.34 3.89 2di3A1 ALA 201 HB3 -0.07 0.03 0.09 -0.04 1.41 1.43 2di3A1 ALA 202 H -0.12 0.64 -0.07 -0.55 8.40 8.30 2di3A1 ALA 202 HA -0.11 -0.01 0.41 -0.75 4.34 3.87 2di3A1 ALA 202 HB3 -0.09 0.04 0.09 -0.04 1.41 1.41 2di3A1 LEU 203 H -0.29 0.61 -0.12 -0.55 8.37 8.02 2di3A1 LEU 203 HA -0.27 -0.01 0.23 -0.75 4.35 3.54 2di3A1 LEU 203 HB2 -0.82 0.08 0.07 -0.04 1.64 0.93 2di3A1 LEU 203 HB3 -1.04 -0.01 -0.08 -0.04 1.64 0.48 2di3A1 LEU 203 HG -0.19 0.07 -0.00 -0.04 1.64 1.48 2di3A1 LEU 203 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 2di3A1 LEU 203 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 2di3A1 ARG 204 H -0.69 0.55 -0.24 -0.55 8.46 7.53 2di3A1 ARG 204 HA -1.09 0.04 0.49 -0.75 4.34 3.02 2di3A1 ARG 204 HB2 -0.62 0.14 0.18 -0.04 1.90 1.56 2di3A1 ARG 204 HB3 -0.30 0.09 0.14 -0.04 1.80 1.69 2di3A1 ARG 204 HG2 -0.09 0.00 0.01 -0.04 1.67 1.55 2di3A1 ARG 204 HG3 -0.11 -0.07 0.08 -0.04 1.67 1.53 2di3A1 ARG 204 HD2 -0.09 0.03 -0.01 -0.04 3.22 3.10 2di3A1 ARG 204 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 2di3A1 ALA 205 H -0.23 0.43 -0.32 -0.55 8.40 7.73 2di3A1 ALA 205 HA -0.07 0.09 0.62 -0.75 4.34 4.22 2di3A1 ALA 205 HB3 -0.08 -0.02 0.14 -0.04 1.41 1.40 2di3A1 GLY 206 H -0.14 0.41 -0.46 -0.55 8.43 7.69 2di3A1 GLY 206 HA2 -0.03 0.00 0.32 -0.51 4.01 3.79 2di3A1 GLY 206 HA3 -0.03 0.07 0.58 -0.51 4.01 4.12 2di3A1 GLU 207 H -0.10 0.56 -0.22 -0.55 8.60 8.29 2di3A1 GLU 207 HA -0.06 0.10 0.59 -0.75 4.29 4.17 2di3A1 GLU 207 HB2 -0.08 -0.01 0.19 -0.04 2.09 2.15 2di3A1 GLU 207 HB3 -0.06 -0.17 0.14 -0.04 1.99 1.87 2di3A1 GLU 207 HG2 -0.05 0.00 -0.00 -0.04 2.34 2.25 2di3A1 GLU 207 HG3 -0.06 0.13 -0.11 -0.04 2.34 2.26 2di3A1 SER 208 H -0.07 0.60 0.02 -0.55 8.46 8.46 2di3A1 SER 208 HA -0.08 0.09 0.25 -0.75 4.49 4.00 2di3A1 SER 208 HB2 -0.11 -0.11 0.21 -0.04 3.95 3.89 2di3A1 SER 208 HB3 -0.14 0.23 0.15 -0.04 3.93 4.13 2di3A1 THR 209 H -0.08 0.13 -0.07 -0.55 8.28 7.71 2di3A1 THR 209 HA -0.08 0.11 0.46 -0.75 4.39 4.12 2di3A1 THR 209 HB -0.07 0.03 0.13 -0.04 4.32 4.37 2di3A1 THR 209 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.96 2di3A1 VAL 210 H -0.05 0.12 -0.26 -0.55 8.24 7.49 2di3A1 VAL 210 HA -0.03 0.06 0.43 -0.75 4.13 3.84 2di3A1 VAL 210 HB -0.05 0.12 0.12 -0.04 2.12 2.27 2di3A1 VAL 210 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 2di3A1 VAL 210 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.89 2di3A1 ALA 211 H -0.06 0.62 -0.15 -0.55 8.40 8.26 2di3A1 ALA 211 HA -0.03 0.00 0.39 -0.75 4.34 3.94 2di3A1 ALA 211 HB3 -0.07 0.04 -0.01 -0.04 1.41 1.33 2di3A1 ALA 212 H -0.04 0.60 -0.21 -0.55 8.40 8.21 2di3A1 ALA 212 HA 0.02 0.01 0.39 -0.75 4.34 4.01 2di3A1 ALA 212 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 2di3A1 THR 213 H -0.01 0.47 -0.24 -0.55 8.28 7.95 2di3A1 THR 213 HA 0.03 0.02 0.49 -0.75 4.39 4.17 2di3A1 THR 213 HB 0.00 0.12 0.16 -0.04 4.32 4.56 2di3A1 THR 213 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 2di3A1 LEU 214 H 0.02 0.57 -0.15 -0.55 8.37 8.26 2di3A1 LEU 214 HA 0.06 0.01 0.46 -0.75 4.35 4.12 2di3A1 LEU 214 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 2di3A1 LEU 214 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 2di3A1 LEU 214 HG 0.00 0.20 0.04 -0.04 1.64 1.84 2di3A1 LEU 214 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.67 2di3A1 LEU 214 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2di3A1 ILE 215 H 0.06 0.61 -0.13 -0.55 8.25 8.24 2di3A1 ILE 215 HA 0.20 0.01 0.42 -0.75 4.18 4.05 2di3A1 ILE 215 HB 0.08 0.12 0.08 -0.04 1.89 2.14 2di3A1 ILE 215 HG12 0.16 -0.07 -0.03 -0.04 1.49 1.51 2di3A1 ILE 215 HG13 0.07 0.16 0.02 -0.04 1.21 1.43 2di3A1 ILE 215 HG23 0.15 -0.02 -0.22 -0.04 0.93 0.80 2di3A1 ILE 215 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 2di3A1 LYS 216 H 0.08 0.51 -0.22 -0.55 8.42 8.23 2di3A1 LYS 216 HA 0.07 -0.01 0.40 -0.75 4.32 4.04 2di3A1 LYS 216 HB2 0.05 0.10 0.16 -0.04 1.87 2.15 2di3A1 LYS 216 HB3 0.06 0.14 0.18 -0.04 1.79 2.14 2di3A1 LYS 216 HG2 0.08 -0.04 -0.16 -0.04 1.46 1.29 2di3A1 LYS 216 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 2di3A1 LYS 216 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.64 2di3A1 LYS 216 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 2di3A1 LYS 216 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.96 2di3A1 LYS 216 HE3 0.04 0.06 0.06 -0.04 2.99 3.12 2di3A1 GLU 217 H 0.10 0.52 -0.14 -0.55 8.60 8.54 2di3A1 GLU 217 HA 0.10 0.00 0.41 -0.75 4.29 4.05 2di3A1 GLU 217 HB2 0.09 0.09 0.10 -0.04 2.09 2.33 2di3A1 GLU 217 HB3 0.08 -0.05 0.05 -0.04 1.99 2.02 2di3A1 GLU 217 HG2 0.06 -0.07 0.03 -0.04 2.34 2.32 2di3A1 GLU 217 HG3 0.06 0.42 0.16 -0.04 2.34 2.94 2di3A1 HIS 218 H 0.23 0.56 -0.27 -0.55 8.41 8.39 2di3A1 HIS 218 HA 0.09 0.00 0.42 -0.75 4.63 4.39 2di3A1 HIS 218 HB2 0.11 0.07 0.08 -0.04 3.26 3.49 2di3A1 HIS 218 HB3 0.16 0.07 0.22 -0.04 3.20 3.60 2di3A1 HIS 218 HD2 0.28 -0.00 -0.12 -0.04 6.97 7.08 2di3A1 HIS 218 HE1 -0.54 -0.01 -0.00 -0.04 7.75 7.16 2di3A1 ILE 219 H 0.23 0.72 0.00 -0.55 8.25 8.65 2di3A1 ILE 219 HA 0.07 0.01 0.41 -0.75 4.18 3.91 2di3A1 ILE 219 HB 0.12 0.11 0.11 -0.04 1.89 2.20 2di3A1 ILE 219 HG12 0.06 -0.05 -0.02 -0.04 1.49 1.44 2di3A1 ILE 219 HG13 0.24 0.07 0.04 -0.04 1.21 1.52 2di3A1 ILE 219 HG23 0.17 -0.02 -0.13 -0.04 0.93 0.90 2di3A1 ILE 219 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.68 2di3A1 GLU 220 H 0.21 0.65 -0.12 -0.55 8.60 8.79 2di3A1 GLU 220 HA 0.41 -0.03 0.42 -0.75 4.29 4.34 2di3A1 GLU 220 HB2 0.26 -0.00 0.10 -0.04 2.09 2.41 2di3A1 GLU 220 HB3 0.16 0.09 0.17 -0.04 1.99 2.37 2di3A1 GLU 220 HG2 0.11 0.01 -0.29 -0.04 2.34 2.13 2di3A1 GLU 220 HG3 0.17 -0.07 -0.00 -0.04 2.34 2.40 2di3A1 GLY 221 H 0.12 0.67 -0.24 -0.55 8.43 8.43 2di3A1 GLY 221 HA2 0.05 -0.04 0.36 -0.51 4.01 3.87 2di3A1 GLY 221 HA3 0.06 0.12 0.34 -0.51 4.01 4.02 2di3A1 TYR 222 H 0.14 0.52 -0.14 -0.55 8.29 8.26 2di3A1 TYR 222 HA -0.02 -0.00 0.40 -0.75 4.56 4.19 2di3A1 TYR 222 HB2 -0.10 0.03 0.09 -0.04 3.06 3.04 2di3A1 TYR 222 HB3 0.01 0.09 0.08 -0.04 2.98 3.12 2di3A1 TYR 222 HD2 0.05 0.01 -0.12 -0.04 7.15 7.05 2di3A1 TYR 222 HE2 0.14 -0.02 -0.04 -0.04 6.85 6.89 2di3A1 TYR 223 H 0.26 0.52 -0.19 -0.55 8.29 8.33 2di3A1 TYR 223 HA -0.07 0.01 0.40 -0.75 4.56 4.15 2di3A1 TYR 223 HB2 0.02 0.06 0.11 -0.04 3.06 3.21 2di3A1 TYR 223 HB3 -0.31 0.08 0.17 -0.04 2.98 2.88 2di3A1 TYR 223 HD2 -0.23 0.03 -0.07 -0.04 7.15 6.84 2di3A1 TYR 223 HE2 0.06 -0.04 -0.14 -0.04 6.85 6.68 2di3A1 GLU 224 H 0.00 0.65 -0.03 -0.55 8.60 8.68 2di3A1 GLU 224 HA -0.23 0.02 0.44 -0.75 4.29 3.76 2di3A1 GLU 224 HB2 -0.01 0.16 0.13 -0.04 2.09 2.32 2di3A1 GLU 224 HB3 -0.05 -0.02 -0.02 -0.04 1.99 1.85 2di3A1 GLU 224 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.27 2di3A1 GLU 224 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 2di3A1 GLU 225 H -0.12 0.53 -0.17 -0.55 8.60 8.31 2di3A1 GLU 225 HA -0.11 0.02 0.42 -0.75 4.29 3.87 2di3A1 GLU 225 HB2 -0.08 0.07 0.13 -0.04 2.09 2.17 2di3A1 GLU 225 HB3 -0.19 0.07 0.17 -0.04 1.99 2.00 2di3A1 GLU 225 HG2 -0.13 -0.00 -0.19 -0.04 2.34 1.98 2di3A1 GLU 225 HG3 -0.08 -0.03 0.04 -0.04 2.34 2.23 2di3A1 THR 226 H -0.36 0.58 -0.14 -0.55 8.28 7.81 2di3A1 THR 226 HA -0.23 0.04 0.50 -0.75 4.39 3.94 2di3A1 THR 226 HB -0.30 0.03 0.04 -0.04 4.32 4.05 2di3A1 THR 226 HG23 -0.69 -0.01 -0.06 -0.04 1.22 0.42 2di3A1 ALA 227 H -0.35 0.42 -0.25 -0.55 8.40 7.68 2di3A1 ALA 227 HA -0.26 -0.02 0.41 -0.75 4.34 3.71 2di3A1 ALA 227 HB3 -0.39 0.01 0.12 -0.04 1.41 1.10 2di3A1 ALA 228 H -0.16 0.27 -0.48 -0.55 8.40 7.49 2di3A1 ALA 228 HA -0.08 0.10 0.72 -0.75 4.34 4.33 2di3A1 ALA 228 HB3 -0.08 -0.01 0.10 -0.04 1.41 1.38 2di3A1 ALA 229 H -0.12 0.39 0.01 -0.55 8.40 8.13 2di3A1 ALA 229 HA -0.06 0.01 0.41 -0.75 4.34 3.95 2di3A1 ALA 229 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 2di3A1 GLU 230 H -0.09 0.13 -0.80 -0.55 8.60 7.29 2di3A1 GLU 230 HA -0.06 -0.06 0.41 -0.75 4.29 3.82 2di3A1 GLU 230 HB2 -0.07 0.10 0.01 -0.04 2.09 2.09 2di3A1 GLU 230 HB3 -0.05 -0.10 -0.06 -0.04 1.99 1.74 2di3A1 GLU 230 HG2 -0.11 -0.04 0.01 -0.04 2.34 2.16 2di3A1 GLU 230 HG3 -0.13 0.22 0.08 -0.04 2.34 2.47 2di3A1 ALA 231 H -0.04 0.06 0.16 -0.55 8.40 8.04 2di3A1 ALA 231 HA -0.03 0.10 0.44 -0.75 4.34 4.10 2di3A1 ALA 231 HB3 -0.02 -0.01 0.19 -0.04 1.41 1.52 2di3A1 LEU 232 H -0.03 0.71 0.24 -0.55 8.37 8.74 2di3A1 LEU 232 HA -0.02 0.00 0.17 -0.75 4.35 3.75 2di3A1 LEU 232 HB2 -0.02 0.27 -0.40 -0.04 1.64 1.45 2di3A1 LEU 232 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 2di3A1 LEU 232 HG -0.01 0.03 0.13 -0.04 1.64 1.74 2di3A1 LEU 232 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.88 2di3A1 LEU 232 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86