============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 11 1.000 -1.503 15.788 -3.966 -99.200 -91.000 TYR 17 0.840 -12.660 -0.114 -3.595 -99.200 -91.000 PHE 30 1.000 -12.132 9.259 11.977 -99.200 -91.000 PHE 40 1.000 -4.354 12.260 0.167 -99.200 -91.000 HIS 52 0.900 -2.002 4.875 -5.205 -99.200 -91.000 TRP 66 1.040 -10.556 -7.049 -2.151 -99.200 -91.000 TRP6 66 1.020 -9.480 -5.291 -3.300 -99.200 -91.000 TRP 88 1.040 0.561 5.022 0.856 -99.200 -91.000 TRP6 88 1.020 -1.487 5.860 0.038 -99.200 -91.000 HIS 105 0.900 3.834 2.763 3.124 -99.200 -91.000 TRP 121 1.040 20.670 -25.806 18.802 -99.200 -91.000 TRP6 121 1.020 21.717 -24.143 20.108 -99.200 -91.000 TYR 125 0.840 29.281 -27.451 21.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dunA13 GLY 1 HA2 -0.01 0.01 0.21 -0.51 4.01 3.71 2dunA13 GLY 1 HA3 -0.01 -0.02 0.17 -0.51 4.01 3.64 2dunA13 SER 2 H -0.01 0.16 0.07 -0.55 8.46 8.13 2dunA13 SER 2 HA -0.01 0.17 0.98 -0.75 4.49 4.88 2dunA13 SER 2 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 2dunA13 SER 2 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.90 2dunA13 SER 3 H -0.01 0.19 0.08 -0.55 8.46 8.18 2dunA13 SER 3 HA -0.01 0.02 0.29 -0.75 4.49 4.04 2dunA13 SER 3 HB2 -0.01 -0.07 -0.11 -0.04 3.95 3.72 2dunA13 SER 3 HB3 -0.01 0.13 0.04 -0.04 3.93 4.05 2dunA13 GLY 4 H -0.01 0.01 -0.42 -0.55 8.43 7.47 2dunA13 GLY 4 HA2 -0.02 0.04 0.22 -0.51 4.01 3.75 2dunA13 GLY 4 HA3 -0.02 0.05 0.36 -0.51 4.01 3.90 2dunA13 SER 5 H -0.01 -0.02 -0.11 -0.55 8.46 7.77 2dunA13 SER 5 HA -0.01 0.07 0.36 -0.75 4.49 4.15 2dunA13 SER 5 HB2 -0.01 0.08 0.07 -0.04 3.95 4.04 2dunA13 SER 5 HB3 -0.01 -0.08 0.02 -0.04 3.93 3.81 2dunA13 SER 6 H -0.02 0.04 0.16 -0.55 8.46 8.10 2dunA13 SER 6 HA -0.03 0.22 0.56 -0.75 4.49 4.48 2dunA13 SER 6 HB2 -0.03 0.01 -0.09 -0.04 3.95 3.79 2dunA13 SER 6 HB3 -0.03 0.06 0.06 -0.04 3.93 3.99 2dunA13 GLY 7 H -0.02 -0.00 -0.00 -0.55 8.43 7.86 2dunA13 GLY 7 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.80 2dunA13 GLY 7 HA3 -0.02 0.16 0.43 -0.51 4.01 4.07 2dunA13 SER 8 H -0.04 0.76 0.18 -0.55 8.46 8.82 2dunA13 SER 8 HA -0.02 -0.03 0.48 -0.75 4.49 4.17 2dunA13 SER 8 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.90 2dunA13 SER 8 HB3 -0.01 0.06 -0.12 -0.04 3.93 3.81 2dunA13 THR 9 H -0.03 0.03 0.05 -0.55 8.28 7.79 2dunA13 THR 9 HA -0.09 0.06 0.28 -0.75 4.39 3.88 2dunA13 THR 9 HB -0.02 -0.01 0.04 -0.04 4.32 4.29 2dunA13 THR 9 HG23 0.01 -0.04 -0.38 -0.04 1.22 0.76 2dunA13 ARG 10 H -0.27 0.12 0.18 -0.55 8.46 7.93 2dunA13 ARG 10 HA -0.37 0.10 0.49 -0.75 4.34 3.81 2dunA13 ARG 10 HB2 -1.20 0.06 0.24 -0.04 1.90 0.96 2dunA13 ARG 10 HB3 -1.08 -0.00 0.16 -0.04 1.80 0.83 2dunA13 ARG 10 HG2 -0.30 -0.03 0.14 -0.04 1.67 1.45 2dunA13 ARG 10 HG3 -0.33 -0.04 0.21 -0.04 1.67 1.47 2dunA13 ARG 10 HD2 -0.36 0.18 0.21 -0.04 3.22 3.21 2dunA13 ARG 10 HD3 -0.27 -0.09 0.12 -0.04 3.22 2.93 2dunA13 PHE 11 H -0.27 0.10 -0.21 -0.55 8.34 7.41 2dunA13 PHE 11 HA 0.00 0.22 0.88 -0.75 4.62 4.97 2dunA13 PHE 11 HB2 0.01 0.03 0.25 -0.04 3.15 3.40 2dunA13 PHE 11 HB3 0.04 -0.05 0.07 -0.04 3.06 3.08 2dunA13 PHE 11 HD2 -0.19 0.13 0.02 -0.04 7.28 7.20 2dunA13 PHE 11 HE2 -0.22 0.10 0.03 -0.04 7.38 7.24 2dunA13 PHE 11 HZ -0.09 0.05 0.05 -0.04 7.32 7.28 2dunA13 PRO 12 HA 0.07 0.03 0.37 -0.51 4.44 4.41 2dunA13 PRO 12 HB2 0.05 0.01 0.02 -0.04 2.28 2.31 2dunA13 PRO 12 HB3 0.03 -0.03 0.04 -0.04 2.02 2.01 2dunA13 PRO 12 HG2 0.05 -0.00 -0.06 -0.04 2.03 1.98 2dunA13 PRO 12 HG3 0.02 0.08 -0.04 -0.04 2.03 2.04 2dunA13 PRO 12 HD2 0.07 0.14 0.06 -0.04 3.68 3.91 2dunA13 PRO 12 HD3 -0.02 0.55 -0.36 -0.04 3.65 3.78 2dunA13 GLY 13 H 0.15 0.09 -0.70 -0.55 8.43 7.42 2dunA13 GLY 13 HA2 0.10 0.19 0.75 -0.51 4.01 4.53 2dunA13 GLY 13 HA3 0.11 0.01 0.28 -0.51 4.01 3.90 2dunA13 VAL 14 H 0.17 0.28 -0.47 -0.55 8.24 7.67 2dunA13 VAL 14 HA 0.26 0.10 0.69 -0.75 4.13 4.43 2dunA13 VAL 14 HB 0.26 0.08 0.12 -0.04 2.12 2.54 2dunA13 VAL 14 HG13 0.18 -0.02 -0.18 -0.04 0.97 0.91 2dunA13 VAL 14 HG23 0.15 -0.02 -0.27 -0.04 0.95 0.76 2dunA13 ALA 15 H 0.23 0.22 0.06 -0.55 8.40 8.36 2dunA13 ALA 15 HA 0.19 0.35 1.03 -0.75 4.34 5.16 2dunA13 ALA 15 HB3 0.13 0.04 -0.10 -0.04 1.41 1.43 2dunA13 ILE 16 H 0.20 0.35 0.11 -0.55 8.25 8.36 2dunA13 ILE 16 HA 0.19 0.26 0.84 -0.75 4.18 4.72 2dunA13 ILE 16 HB 0.15 -0.01 -0.02 -0.04 1.89 1.97 2dunA13 ILE 16 HG12 0.33 -0.04 -0.11 -0.04 1.49 1.63 2dunA13 ILE 16 HG13 0.21 0.03 -0.12 -0.04 1.21 1.30 2dunA13 ILE 16 HG23 0.10 0.00 -0.19 -0.04 0.93 0.80 2dunA13 ILE 16 HD13 0.24 0.01 -0.17 -0.04 0.88 0.91 2dunA13 TYR 17 H 0.18 0.56 0.31 -0.55 8.29 8.78 2dunA13 TYR 17 HA 0.06 0.17 0.96 -0.75 4.56 4.99 2dunA13 TYR 17 HB2 0.09 0.01 -0.12 -0.04 3.06 3.01 2dunA13 TYR 17 HB3 0.09 -0.02 0.02 -0.04 2.98 3.03 2dunA13 TYR 17 HD2 0.08 -0.00 -0.20 -0.04 7.15 6.99 2dunA13 TYR 17 HE2 0.23 -0.07 -0.26 -0.04 6.85 6.72 2dunA13 LEU 18 H -0.37 0.24 0.09 -0.55 8.37 7.78 2dunA13 LEU 18 HA -0.20 0.10 0.68 -0.75 4.35 4.18 2dunA13 LEU 18 HB2 -0.23 0.03 0.10 -0.04 1.64 1.51 2dunA13 LEU 18 HB3 -0.16 0.01 -0.09 -0.04 1.64 1.36 2dunA13 LEU 18 HG -0.07 -0.00 -0.07 -0.04 1.64 1.46 2dunA13 LEU 18 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 2dunA13 LEU 18 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 2dunA13 VAL 19 H -0.26 0.37 0.18 -0.55 8.24 7.99 2dunA13 VAL 19 HA -0.18 0.02 0.43 -0.75 4.13 3.64 2dunA13 VAL 19 HB -0.31 0.01 0.19 -0.04 2.12 1.97 2dunA13 VAL 19 HG13 -0.44 -0.00 -0.07 -0.04 0.97 0.41 2dunA13 VAL 19 HG23 -0.72 0.04 -0.03 -0.04 0.95 0.20 2dunA13 GLU 20 H -0.10 0.26 0.24 -0.55 8.60 8.45 2dunA13 GLU 20 HA -0.06 -0.03 0.27 -0.75 4.29 3.72 2dunA13 GLU 20 HB2 0.08 0.01 0.17 -0.04 2.09 2.31 2dunA13 GLU 20 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 2dunA13 GLU 20 HG2 -0.01 -0.04 0.08 -0.04 2.34 2.32 2dunA13 GLU 20 HG3 -0.00 0.09 0.12 -0.04 2.34 2.50 2dunA13 PRO 21 HA 0.00 -0.06 0.47 -0.51 4.44 4.34 2dunA13 PRO 21 HB2 0.03 0.04 -0.04 -0.04 2.28 2.27 2dunA13 PRO 21 HB3 0.06 0.01 0.07 -0.04 2.02 2.11 2dunA13 PRO 21 HG2 -0.01 0.06 0.00 -0.04 2.03 2.04 2dunA13 PRO 21 HG3 0.18 0.06 0.02 -0.04 2.03 2.25 2dunA13 PRO 21 HD2 0.05 -0.02 -0.22 -0.04 3.68 3.44 2dunA13 PRO 21 HD3 0.10 0.10 0.08 -0.04 3.65 3.89 2dunA13 ARG 22 H -0.02 0.05 0.23 -0.55 8.46 8.16 2dunA13 ARG 22 HA -0.04 -0.04 0.32 -0.75 4.34 3.83 2dunA13 ARG 22 HB2 -0.04 -0.10 -0.33 -0.04 1.90 1.39 2dunA13 ARG 22 HB3 -0.09 0.13 0.38 -0.04 1.80 2.18 2dunA13 ARG 22 HG2 -0.05 0.28 0.15 -0.04 1.67 2.00 2dunA13 ARG 22 HG3 -0.03 -0.09 0.07 -0.04 1.67 1.57 2dunA13 ARG 22 HD2 -0.04 -0.05 0.01 -0.04 3.22 3.10 2dunA13 ARG 22 HD3 -0.02 0.11 0.05 -0.04 3.22 3.31 2dunA13 MET 23 H -0.05 -0.01 0.03 -0.55 8.47 7.90 2dunA13 MET 23 HA -0.07 0.14 0.89 -0.75 4.52 4.72 2dunA13 MET 23 HB2 -0.11 0.21 -0.22 -0.04 2.15 1.99 2dunA13 MET 23 HB3 -0.07 0.19 0.02 -0.04 2.03 2.12 2dunA13 MET 23 HG2 -0.09 -0.03 -0.23 -0.04 2.63 2.24 2dunA13 MET 23 HG3 -0.05 -0.06 -0.38 -0.04 2.56 2.03 2dunA13 MET 23 HE3 -0.10 -0.01 -0.10 -0.04 2.10 1.85 2dunA13 GLY 24 H -0.04 0.23 0.16 -0.55 8.43 8.23 2dunA13 GLY 24 HA2 -0.02 0.03 0.37 -0.51 4.01 3.87 2dunA13 GLY 24 HA3 -0.03 0.17 0.87 -0.51 4.01 4.50 2dunA13 ARG 25 H -0.01 0.17 0.19 -0.55 8.46 8.25 2dunA13 ARG 25 HA -0.00 0.20 0.58 -0.75 4.34 4.37 2dunA13 ARG 25 HB2 0.00 -0.08 0.21 -0.04 1.90 2.00 2dunA13 ARG 25 HB3 0.01 0.09 0.06 -0.04 1.80 1.92 2dunA13 ARG 25 HG2 -0.00 -0.05 0.11 -0.04 1.67 1.69 2dunA13 ARG 25 HG3 0.00 0.07 0.06 -0.04 1.67 1.76 2dunA13 ARG 25 HD2 0.00 0.05 0.06 -0.04 3.22 3.29 2dunA13 ARG 25 HD3 -0.00 -0.05 -0.07 -0.04 3.22 3.06 2dunA13 SER 26 H 0.01 0.10 0.11 -0.55 8.46 8.13 2dunA13 SER 26 HA 0.04 0.23 0.74 -0.75 4.49 4.74 2dunA13 SER 26 HB2 0.08 0.06 0.05 -0.04 3.95 4.09 2dunA13 SER 26 HB3 0.04 0.08 0.06 -0.04 3.93 4.06 2dunA13 ARG 27 H 0.00 -0.05 -0.30 -0.55 8.46 7.56 2dunA13 ARG 27 HA 0.01 0.13 0.40 -0.75 4.34 4.12 2dunA13 ARG 27 HB2 -0.06 -0.06 0.09 -0.04 1.90 1.83 2dunA13 ARG 27 HB3 -0.04 0.08 -0.06 -0.04 1.80 1.75 2dunA13 ARG 27 HG2 -0.07 0.04 -0.19 -0.04 1.67 1.40 2dunA13 ARG 27 HG3 -0.14 -0.05 0.02 -0.04 1.67 1.45 2dunA13 ARG 27 HD2 -0.07 0.30 0.10 -0.04 3.22 3.51 2dunA13 ARG 27 HD3 -0.10 -0.05 -0.00 -0.04 3.22 3.03 2dunA13 ARG 28 H 0.00 0.19 -0.50 -0.55 8.46 7.60 2dunA13 ARG 28 HA -0.01 0.08 0.25 -0.75 4.34 3.90 2dunA13 ARG 28 HB2 -0.03 0.03 -0.06 -0.04 1.90 1.80 2dunA13 ARG 28 HB3 -0.03 0.10 0.00 -0.04 1.80 1.82 2dunA13 ARG 28 HG2 0.01 -0.05 -0.13 -0.04 1.67 1.46 2dunA13 ARG 28 HG3 0.01 -0.06 0.00 -0.04 1.67 1.58 2dunA13 ARG 28 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 2dunA13 ARG 28 HD3 -0.01 0.15 0.22 -0.04 3.22 3.53 2dunA13 ALA 29 H 0.04 0.17 -0.27 -0.55 8.40 7.79 2dunA13 ALA 29 HA 0.03 0.05 0.42 -0.75 4.34 4.08 2dunA13 ALA 29 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 2dunA13 PHE 30 H 0.17 0.40 -0.27 -0.55 8.34 8.08 2dunA13 PHE 30 HA -0.01 0.01 0.29 -0.75 4.62 4.16 2dunA13 PHE 30 HB2 -0.01 0.09 0.13 -0.04 3.15 3.32 2dunA13 PHE 30 HB3 -0.02 0.13 0.09 -0.04 3.06 3.23 2dunA13 PHE 30 HD2 -0.01 0.01 -0.32 -0.04 7.28 6.92 2dunA13 PHE 30 HE2 -0.01 -0.00 -0.04 -0.04 7.38 7.29 2dunA13 PHE 30 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 2dunA13 LEU 31 H 0.18 0.33 -0.59 -0.55 8.37 7.74 2dunA13 LEU 31 HA 0.18 0.10 0.67 -0.75 4.35 4.54 2dunA13 LEU 31 HB2 0.05 0.10 0.07 -0.04 1.64 1.82 2dunA13 LEU 31 HB3 0.05 -0.06 -0.02 -0.04 1.64 1.57 2dunA13 LEU 31 HG 0.11 0.11 -0.04 -0.04 1.64 1.78 2dunA13 LEU 31 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2dunA13 LEU 31 HD23 0.10 -0.00 -0.09 -0.04 0.89 0.86 2dunA13 THR 32 H 0.05 0.53 0.10 -0.55 8.28 8.42 2dunA13 THR 32 HA 0.04 -0.01 0.34 -0.75 4.39 4.02 2dunA13 THR 32 HB 0.02 -0.06 0.24 -0.04 4.32 4.48 2dunA13 THR 32 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.07 2dunA13 GLY 33 H 0.01 0.42 -0.07 -0.55 8.43 8.24 2dunA13 GLY 33 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 2dunA13 GLY 33 HA3 -0.02 0.03 0.24 -0.51 4.01 3.76 2dunA13 LEU 34 H 0.00 0.17 -0.55 -0.55 8.37 7.45 2dunA13 LEU 34 HA -0.01 0.01 0.40 -0.75 4.35 3.99 2dunA13 LEU 34 HB2 -0.02 0.27 0.27 -0.04 1.64 2.12 2dunA13 LEU 34 HB3 0.06 -0.03 0.24 -0.04 1.64 1.87 2dunA13 LEU 34 HG 0.05 -0.01 -0.12 -0.04 1.64 1.52 2dunA13 LEU 34 HD13 -0.04 -0.00 0.02 -0.04 0.93 0.86 2dunA13 LEU 34 HD23 0.13 -0.02 -0.02 -0.04 0.89 0.94 2dunA13 ALA 35 H 0.08 0.71 0.06 -0.55 8.40 8.69 2dunA13 ALA 35 HA 0.31 0.02 0.34 -0.75 4.34 4.26 2dunA13 ALA 35 HB3 0.13 0.04 0.02 -0.04 1.41 1.56 2dunA13 ARG 36 H 0.10 0.50 -0.18 -0.55 8.46 8.33 2dunA13 ARG 36 HA 0.08 0.04 0.37 -0.75 4.34 4.08 2dunA13 ARG 36 HB2 0.03 0.18 0.17 -0.04 1.90 2.25 2dunA13 ARG 36 HB3 0.03 -0.05 0.00 -0.04 1.80 1.73 2dunA13 ARG 36 HG2 0.06 -0.09 0.11 -0.04 1.67 1.72 2dunA13 ARG 36 HG3 0.07 0.26 0.13 -0.04 1.67 2.08 2dunA13 ARG 36 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 2dunA13 ARG 36 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 2dunA13 SER 37 H 0.03 0.47 -0.19 -0.55 8.46 8.23 2dunA13 SER 37 HA -0.01 -0.03 0.38 -0.75 4.49 4.07 2dunA13 SER 37 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 2dunA13 SER 37 HB3 0.01 0.15 0.14 -0.04 3.93 4.19 2dunA13 LYS 38 H 0.07 0.29 -0.32 -0.55 8.42 7.91 2dunA13 LYS 38 HA -0.01 0.03 0.56 -0.75 4.32 4.15 2dunA13 LYS 38 HB2 0.30 -0.01 0.17 -0.04 1.87 2.28 2dunA13 LYS 38 HB3 0.14 0.02 0.04 -0.04 1.79 1.95 2dunA13 LYS 38 HG2 0.11 0.15 0.04 -0.04 1.46 1.72 2dunA13 LYS 38 HG3 0.24 -0.18 -0.03 -0.04 1.46 1.44 2dunA13 LYS 38 HD2 0.11 0.21 0.17 -0.04 1.69 2.14 2dunA13 LYS 38 HD3 0.05 0.00 0.04 -0.04 1.68 1.74 2dunA13 LYS 38 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 2dunA13 LYS 38 HE3 0.05 -0.13 -0.09 -0.04 2.99 2.79 2dunA13 GLY 39 H -0.11 0.48 0.14 -0.55 8.43 8.38 2dunA13 GLY 39 HA2 -0.20 -0.02 0.27 -0.51 4.01 3.55 2dunA13 GLY 39 HA3 -0.38 0.18 0.87 -0.51 4.01 4.17 2dunA13 PHE 40 H 0.03 0.28 -0.01 -0.55 8.34 8.09 2dunA13 PHE 40 HA 0.16 0.25 0.96 -0.75 4.62 5.24 2dunA13 PHE 40 HB2 0.07 -0.11 -0.06 -0.04 3.15 3.00 2dunA13 PHE 40 HB3 0.11 -0.00 -0.10 -0.04 3.06 3.03 2dunA13 PHE 40 HD2 0.06 -0.00 -0.05 -0.04 7.28 7.25 2dunA13 PHE 40 HE2 -0.12 0.00 -0.23 -0.04 7.38 6.99 2dunA13 PHE 40 HZ -0.13 0.19 -0.61 -0.04 7.32 6.73 2dunA13 ARG 41 H 0.20 0.35 0.13 -0.55 8.46 8.59 2dunA13 ARG 41 HA 0.10 0.03 0.49 -0.75 4.34 4.21 2dunA13 ARG 41 HB2 0.08 -0.02 0.06 -0.04 1.90 1.99 2dunA13 ARG 41 HB3 0.13 0.11 0.18 -0.04 1.80 2.18 2dunA13 ARG 41 HG2 0.10 -0.04 -0.39 -0.04 1.67 1.29 2dunA13 ARG 41 HG3 0.07 0.00 -0.06 -0.04 1.67 1.64 2dunA13 ARG 41 HD2 0.06 0.01 -0.02 -0.04 3.22 3.24 2dunA13 ARG 41 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.18 2dunA13 VAL 42 H 0.10 0.17 0.24 -0.55 8.24 8.21 2dunA13 VAL 42 HA 0.12 0.16 0.74 -0.75 4.13 4.40 2dunA13 VAL 42 HB 0.07 -0.04 0.10 -0.04 2.12 2.20 2dunA13 VAL 42 HG13 0.05 0.00 -0.11 -0.04 0.97 0.87 2dunA13 VAL 42 HG23 0.10 0.03 0.02 -0.04 0.95 1.06 2dunA13 LEU 43 H 0.13 0.43 0.23 -0.55 8.37 8.61 2dunA13 LEU 43 HA 0.10 0.02 0.59 -0.75 4.35 4.31 2dunA13 LEU 43 HB2 0.25 0.01 0.09 -0.04 1.64 1.95 2dunA13 LEU 43 HB3 0.15 0.02 0.05 -0.04 1.64 1.82 2dunA13 LEU 43 HG 0.15 0.12 -0.06 -0.04 1.64 1.81 2dunA13 LEU 43 HD13 0.14 -0.03 -0.18 -0.04 0.93 0.81 2dunA13 LEU 43 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 2dunA13 ASP 44 H 0.08 0.12 0.19 -0.55 8.40 8.24 2dunA13 ASP 44 HA 0.05 0.07 0.42 -0.75 4.63 4.42 2dunA13 ASP 44 HB2 0.05 0.04 0.13 -0.04 2.71 2.88 2dunA13 ASP 44 HB3 0.06 -0.06 0.14 -0.04 2.70 2.80 2dunA13 ALA 45 H 0.10 0.03 -0.03 -0.55 8.40 7.96 2dunA13 ALA 45 HA 0.17 0.24 0.87 -0.75 4.34 4.86 2dunA13 ALA 45 HB3 0.08 0.02 0.00 -0.04 1.41 1.47 2dunA13 CYS 46 H 0.17 0.13 0.09 -0.55 8.50 8.34 2dunA13 CYS 46 HA -0.13 0.06 0.47 -0.75 4.58 4.23 2dunA13 CYS 46 HB2 0.06 -0.01 0.10 -0.04 2.97 3.08 2dunA13 CYS 46 HB3 0.00 -0.01 0.18 -0.04 2.97 3.11 2dunA13 SER 47 H -0.03 0.20 0.25 -0.55 8.46 8.34 2dunA13 SER 47 HA -0.02 0.25 0.87 -0.75 4.49 4.83 2dunA13 SER 47 HB2 0.04 0.05 -0.17 -0.04 3.95 3.83 2dunA13 SER 47 HB3 0.04 -0.06 0.00 -0.04 3.93 3.87 2dunA13 SER 48 H -0.01 0.16 0.13 -0.55 8.46 8.19 2dunA13 SER 48 HA -0.04 0.17 0.40 -0.75 4.49 4.26 2dunA13 SER 48 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.95 2dunA13 SER 48 HB3 -0.02 0.05 -0.01 -0.04 3.93 3.92 2dunA13 GLU 49 H 0.01 -0.03 -0.22 -0.55 8.60 7.82 2dunA13 GLU 49 HA 0.03 0.07 0.24 -0.75 4.29 3.88 2dunA13 GLU 49 HB2 0.05 -0.09 -0.03 -0.04 2.09 1.99 2dunA13 GLU 49 HB3 0.07 0.02 -0.10 -0.04 1.99 1.94 2dunA13 GLU 49 HG2 0.05 0.07 0.00 -0.04 2.34 2.42 2dunA13 GLU 49 HG3 0.03 -0.05 0.02 -0.04 2.34 2.30 2dunA13 ALA 50 H 0.02 0.10 -0.64 -0.55 8.40 7.33 2dunA13 ALA 50 HA 0.10 -0.05 0.22 -0.75 4.34 3.85 2dunA13 ALA 50 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 2dunA13 THR 51 H 0.09 0.49 0.43 -0.55 8.28 8.74 2dunA13 THR 51 HA -0.13 0.25 0.95 -0.75 4.39 4.71 2dunA13 THR 51 HB -0.29 -0.05 0.11 -0.04 4.32 4.04 2dunA13 THR 51 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 2dunA13 HIS 52 H 0.10 0.32 0.22 -0.55 8.41 8.50 2dunA13 HIS 52 HA -0.18 0.21 0.94 -0.75 4.63 4.85 2dunA13 HIS 52 HB2 -0.19 -0.08 0.03 -0.04 3.26 2.98 2dunA13 HIS 52 HB3 -0.73 0.02 -0.03 -0.04 3.20 2.42 2dunA13 HIS 52 HD2 -0.49 -0.04 -0.01 -0.04 6.97 6.37 2dunA13 HIS 52 HE1 0.05 0.10 -0.00 -0.04 7.75 7.86 2dunA13 VAL 53 H -0.05 0.44 0.08 -0.55 8.24 8.16 2dunA13 VAL 53 HA 0.09 0.13 0.86 -0.75 4.13 4.46 2dunA13 VAL 53 HB -0.00 -0.03 0.01 -0.04 2.12 2.06 2dunA13 VAL 53 HG13 -0.28 0.01 -0.10 -0.04 0.97 0.56 2dunA13 VAL 53 HG23 0.28 -0.01 -0.19 -0.04 0.95 1.00 2dunA13 VAL 54 H -0.04 0.50 0.28 -0.55 8.24 8.42 2dunA13 VAL 54 HA -0.06 0.19 0.73 -0.75 4.13 4.23 2dunA13 VAL 54 HB -0.04 -0.02 0.06 -0.04 2.12 2.08 2dunA13 VAL 54 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 2dunA13 VAL 54 HG23 0.10 -0.00 -0.21 -0.04 0.95 0.80 2dunA13 MET 55 H -0.08 0.26 0.22 -0.55 8.47 8.33 2dunA13 MET 55 HA -0.17 0.24 0.98 -0.75 4.52 4.82 2dunA13 MET 55 HB2 -0.12 0.14 0.08 -0.04 2.15 2.21 2dunA13 MET 55 HB3 -0.12 -0.03 -0.04 -0.04 2.03 1.80 2dunA13 MET 55 HG2 -0.25 -0.05 -0.04 -0.04 2.63 2.26 2dunA13 MET 55 HG3 -0.36 0.09 0.02 -0.04 2.56 2.27 2dunA13 MET 55 HE3 -0.75 -0.00 -0.08 -0.04 2.10 1.23 2dunA13 GLU 56 H -0.10 0.43 0.24 -0.55 8.60 8.61 2dunA13 GLU 56 HA -0.05 0.02 1.06 -0.75 4.29 4.56 2dunA13 GLU 56 HB2 -0.07 0.27 0.21 -0.04 2.09 2.46 2dunA13 GLU 56 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.89 2dunA13 GLU 56 HG2 -0.06 0.04 0.01 -0.04 2.34 2.29 2dunA13 GLU 56 HG3 -0.05 -0.09 0.08 -0.04 2.34 2.23 2dunA13 GLU 57 H -0.03 0.10 0.18 -0.55 8.60 8.31 2dunA13 GLU 57 HA -0.02 0.02 0.35 -0.75 4.29 3.88 2dunA13 GLU 57 HB2 -0.03 0.07 -0.27 -0.04 2.09 1.82 2dunA13 GLU 57 HB3 -0.02 0.01 0.25 -0.04 1.99 2.18 2dunA13 GLU 57 HG2 -0.02 0.01 0.09 -0.04 2.34 2.37 2dunA13 GLU 57 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.26 2dunA13 THR 58 H -0.03 0.00 -0.41 -0.55 8.28 7.30 2dunA13 THR 58 HA -0.02 0.18 0.91 -0.75 4.39 4.71 2dunA13 THR 58 HB -0.05 -0.01 -0.15 -0.04 4.32 4.07 2dunA13 THR 58 HG23 -0.03 0.05 -0.00 -0.04 1.22 1.20 2dunA13 SER 59 H -0.00 0.09 0.12 -0.55 8.46 8.13 2dunA13 SER 59 HA 0.00 0.24 0.69 -0.75 4.49 4.67 2dunA13 SER 59 HB2 0.01 -0.17 0.08 -0.04 3.95 3.83 2dunA13 SER 59 HB3 0.01 -0.03 0.14 -0.04 3.93 4.01 2dunA13 ALA 60 H 0.01 0.17 0.13 -0.55 8.40 8.16 2dunA13 ALA 60 HA 0.01 0.16 0.34 -0.75 4.34 4.09 2dunA13 ALA 60 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 2dunA13 GLU 61 H 0.01 0.05 -0.12 -0.55 8.60 7.99 2dunA13 GLU 61 HA 0.02 0.13 0.37 -0.75 4.29 4.06 2dunA13 GLU 61 HB2 0.02 0.07 -0.05 -0.04 2.09 2.09 2dunA13 GLU 61 HB3 0.01 0.01 0.01 -0.04 1.99 1.99 2dunA13 GLU 61 HG2 0.01 -0.10 0.06 -0.04 2.34 2.27 2dunA13 GLU 61 HG3 0.02 0.03 -0.06 -0.04 2.34 2.28 2dunA13 GLU 62 H 0.02 -0.02 -0.26 -0.55 8.60 7.80 2dunA13 GLU 62 HA 0.05 0.06 0.31 -0.75 4.29 3.95 2dunA13 GLU 62 HB2 0.02 -0.10 0.11 -0.04 2.09 2.08 2dunA13 GLU 62 HB3 0.03 0.10 -0.03 -0.04 1.99 2.05 2dunA13 GLU 62 HG2 0.01 0.00 0.07 -0.04 2.34 2.39 2dunA13 GLU 62 HG3 0.03 0.07 0.05 -0.04 2.34 2.45 2dunA13 ALA 63 H 0.03 0.40 -0.41 -0.55 8.40 7.88 2dunA13 ALA 63 HA 0.08 -0.02 0.32 -0.75 4.34 3.97 2dunA13 ALA 63 HB3 0.03 0.11 0.08 -0.04 1.41 1.59 2dunA13 VAL 64 H 0.06 0.36 -0.13 -0.55 8.24 7.98 2dunA13 VAL 64 HA 0.08 0.02 0.40 -0.75 4.13 3.88 2dunA13 VAL 64 HB 0.04 0.10 0.15 -0.04 2.12 2.36 2dunA13 VAL 64 HG13 0.02 -0.02 -0.00 -0.04 0.97 0.92 2dunA13 VAL 64 HG23 0.03 0.02 0.22 -0.04 0.95 1.18 2dunA13 SER 65 H 0.08 0.41 -0.38 -0.55 8.46 8.02 2dunA13 SER 65 HA 0.04 -0.00 0.42 -0.75 4.49 4.19 2dunA13 SER 65 HB2 0.06 -0.01 0.13 -0.04 3.95 4.09 2dunA13 SER 65 HB3 0.10 0.04 0.15 -0.04 3.93 4.18 2dunA13 TRP 66 H 0.27 0.48 0.05 -0.55 7.97 8.22 2dunA13 TRP 66 HA 0.00 -0.02 0.37 -0.75 4.62 4.21 2dunA13 TRP 66 HB2 0.01 -0.05 0.10 -0.04 3.23 3.25 2dunA13 TRP 66 HB3 0.01 0.17 0.13 -0.04 3.23 3.50 2dunA13 TRP 66 HD1 0.03 -0.03 0.01 -0.04 7.22 7.19 2dunA13 TRP 66 HE1 0.09 -0.04 -0.02 -0.04 10.20 10.18 2dunA13 TRP 66 HE3 0.00 0.11 -0.23 -0.04 7.59 7.43 2dunA13 TRP 66 HZ2 0.16 -0.03 -0.08 -0.04 7.44 7.44 2dunA13 TRP 66 HZ3 -0.01 0.03 -0.13 -0.04 7.13 6.97 2dunA13 TRP 66 HH2 -0.05 0.01 -0.11 -0.04 7.19 7.00 2dunA13 GLN 67 H 0.22 0.42 -0.53 -0.55 8.47 8.04 2dunA13 GLN 67 HA -0.45 0.03 0.46 -0.75 4.36 3.65 2dunA13 GLN 67 HB2 0.22 -0.02 0.03 -0.04 2.15 2.34 2dunA13 GLN 67 HB3 0.06 0.21 0.17 -0.04 2.02 2.42 2dunA13 GLN 67 HG2 0.01 0.01 -0.01 -0.04 2.40 2.38 2dunA13 GLN 67 HG3 -0.06 -0.03 -0.21 -0.04 2.39 2.05 2dunA13 GLN 67 HE21 0.10 0.04 -0.05 -0.04 6.97 7.01 2dunA13 GLN 67 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 2dunA13 GLU 68 H -0.04 0.54 0.01 -0.55 8.60 8.56 2dunA13 GLU 68 HA -0.09 0.02 0.43 -0.75 4.29 3.90 2dunA13 GLU 68 HB2 -0.04 0.13 0.21 -0.04 2.09 2.35 2dunA13 GLU 68 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.87 2dunA13 GLU 68 HG2 -0.01 0.29 0.09 -0.04 2.34 2.67 2dunA13 GLU 68 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.22 2dunA13 ARG 69 H -0.16 0.46 -0.20 -0.55 8.46 8.02 2dunA13 ARG 69 HA -0.11 0.01 0.35 -0.75 4.34 3.83 2dunA13 ARG 69 HB2 -0.29 0.18 0.06 -0.04 1.90 1.80 2dunA13 ARG 69 HB3 -0.14 -0.04 0.04 -0.04 1.80 1.62 2dunA13 ARG 69 HG2 -0.06 0.08 0.02 -0.04 1.67 1.67 2dunA13 ARG 69 HG3 -0.03 -0.05 -0.03 -0.04 1.67 1.52 2dunA13 ARG 69 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 2dunA13 ARG 69 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.14 2dunA13 ARG 70 H -0.39 0.28 -0.59 -0.55 8.46 7.20 2dunA13 ARG 70 HA -0.27 0.08 0.53 -0.75 4.34 3.92 2dunA13 ARG 70 HB2 -0.60 0.16 0.19 -0.04 1.90 1.61 2dunA13 ARG 70 HB3 -0.35 0.01 -0.07 -0.04 1.80 1.35 2dunA13 ARG 70 HG2 -0.38 -0.02 -0.05 -0.04 1.67 1.17 2dunA13 ARG 70 HG3 -0.75 -0.01 -0.05 -0.04 1.67 0.82 2dunA13 ARG 70 HD2 -1.01 -0.07 -0.06 -0.04 3.22 2.04 2dunA13 ARG 70 HD3 -1.51 0.04 -0.02 -0.04 3.22 1.68 2dunA13 MET 71 H -0.21 0.58 0.12 -0.55 8.47 8.42 2dunA13 MET 71 HA -0.11 0.02 0.28 -0.75 4.52 3.96 2dunA13 MET 71 HB2 -0.10 0.05 0.14 -0.04 2.15 2.20 2dunA13 MET 71 HB3 -0.07 -0.02 -0.02 -0.04 2.03 1.88 2dunA13 MET 71 HG2 -0.11 0.00 0.05 -0.04 2.63 2.53 2dunA13 MET 71 HG3 -0.07 -0.04 -0.00 -0.04 2.56 2.40 2dunA13 MET 71 HE3 -0.07 0.01 -0.12 -0.04 2.10 1.88 2dunA13 ALA 72 H -0.12 0.24 -0.88 -0.55 8.40 7.10 2dunA13 ALA 72 HA -0.06 0.03 0.51 -0.75 4.34 4.06 2dunA13 ALA 72 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 2dunA13 ALA 73 H -0.11 0.32 -0.03 -0.55 8.40 8.04 2dunA13 ALA 73 HA -0.06 0.11 0.77 -0.75 4.34 4.40 2dunA13 ALA 73 HB3 -0.07 -0.04 0.15 -0.04 1.41 1.40 2dunA13 ALA 74 H -0.09 0.21 -0.64 -0.55 8.40 7.33 2dunA13 ALA 74 HA -0.08 0.05 0.64 -0.75 4.34 4.19 2dunA13 ALA 74 HB3 -0.10 -0.01 -0.21 -0.04 1.41 1.05 2dunA13 PRO 75 HA -0.03 0.09 0.40 -0.51 4.44 4.39 2dunA13 PRO 75 HB2 -0.03 0.09 0.01 -0.04 2.28 2.31 2dunA13 PRO 75 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.05 2dunA13 PRO 75 HG2 -0.04 -0.04 0.00 -0.04 2.03 1.91 2dunA13 PRO 75 HG3 -0.03 -0.02 0.05 -0.04 2.03 1.99 2dunA13 PRO 75 HD2 -0.07 0.06 0.13 -0.04 3.68 3.76 2dunA13 PRO 75 HD3 -0.05 0.19 0.18 -0.04 3.65 3.92 2dunA13 PRO 76 HA -0.03 0.10 0.47 -0.51 4.44 4.48 2dunA13 PRO 76 HB2 -0.02 0.02 -0.00 -0.04 2.28 2.24 2dunA13 PRO 76 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 2dunA13 PRO 76 HG2 -0.02 0.00 0.12 -0.04 2.03 2.10 2dunA13 PRO 76 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 2dunA13 PRO 76 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 2dunA13 PRO 76 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 2dunA13 GLY 77 H -0.02 0.19 0.15 -0.55 8.43 8.20 2dunA13 GLY 77 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.84 2dunA13 GLY 77 HA3 -0.01 0.11 0.66 -0.51 4.01 4.26 2dunA13 CYS 78 H -0.03 0.19 -0.75 -0.55 8.50 7.37 2dunA13 CYS 78 HA -0.03 -0.05 0.27 -0.75 4.58 4.02 2dunA13 CYS 78 HB2 -0.04 -0.07 -0.02 -0.04 2.97 2.80 2dunA13 CYS 78 HB3 -0.05 0.13 -0.07 -0.04 2.97 2.94 2dunA13 THR 79 H -0.03 0.16 0.14 -0.55 8.28 8.00 2dunA13 THR 79 HA -0.03 0.20 0.94 -0.75 4.39 4.74 2dunA13 THR 79 HB -0.03 0.00 0.07 -0.04 4.32 4.33 2dunA13 THR 79 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.92 2dunA13 PRO 80 HA -0.06 0.07 0.45 -0.51 4.44 4.39 2dunA13 PRO 80 HB2 -0.04 0.03 0.04 -0.04 2.28 2.27 2dunA13 PRO 80 HB3 -0.05 -0.01 0.08 -0.04 2.02 2.00 2dunA13 PRO 80 HG2 -0.04 -0.01 0.14 -0.04 2.03 2.09 2dunA13 PRO 80 HG3 -0.04 -0.00 0.09 -0.04 2.03 2.04 2dunA13 PRO 80 HD2 -0.04 0.06 0.22 -0.04 3.68 3.88 2dunA13 PRO 80 HD3 -0.04 0.19 0.14 -0.04 3.65 3.90 2dunA13 PRO 81 HA -0.14 0.15 0.47 -0.51 4.44 4.41 2dunA13 PRO 81 HB2 -0.04 -0.17 -0.46 -0.04 2.28 1.57 2dunA13 PRO 81 HB3 -0.06 0.20 -0.47 -0.04 2.02 1.65 2dunA13 PRO 81 HG2 0.09 -0.11 -0.12 -0.04 2.03 1.86 2dunA13 PRO 81 HG3 0.03 0.00 -0.10 -0.04 2.03 1.92 2dunA13 PRO 81 HD2 -0.04 -0.06 0.20 -0.04 3.68 3.75 2dunA13 PRO 81 HD3 -0.05 0.50 0.34 -0.04 3.65 4.40 2dunA13 ALA 82 H -0.25 0.57 0.31 -0.55 8.40 8.48 2dunA13 ALA 82 HA -0.07 0.09 0.62 -0.75 4.34 4.23 2dunA13 ALA 82 HB3 -0.15 -0.00 0.09 -0.04 1.41 1.31 2dunA13 LEU 83 H -0.02 0.17 0.14 -0.55 8.37 8.12 2dunA13 LEU 83 HA -0.01 0.10 0.59 -0.75 4.35 4.28 2dunA13 LEU 83 HB2 0.02 -0.04 0.22 -0.04 1.64 1.79 2dunA13 LEU 83 HB3 0.03 0.01 0.05 -0.04 1.64 1.70 2dunA13 LEU 83 HG 0.07 0.07 0.03 -0.04 1.64 1.77 2dunA13 LEU 83 HD13 0.13 0.07 -0.24 -0.04 0.93 0.84 2dunA13 LEU 83 HD23 0.27 0.02 -0.13 -0.04 0.89 1.00 2dunA13 LEU 84 H -0.12 0.48 0.36 -0.55 8.37 8.54 2dunA13 LEU 84 HA -0.04 0.42 0.86 -0.75 4.35 4.84 2dunA13 LEU 84 HB2 -0.33 0.05 -0.01 -0.04 1.64 1.31 2dunA13 LEU 84 HB3 -0.17 -0.18 0.09 -0.04 1.64 1.34 2dunA13 LEU 84 HG -0.29 0.22 -0.29 -0.04 1.64 1.24 2dunA13 LEU 84 HD13 -1.15 -0.01 -0.06 -0.04 0.93 -0.34 2dunA13 LEU 84 HD23 -0.11 -0.01 -0.34 -0.04 0.89 0.38 2dunA13 ASP 85 H 0.05 0.09 0.24 -0.55 8.40 8.24 2dunA13 ASP 85 HA -0.01 0.26 1.02 -0.75 4.63 5.14 2dunA13 ASP 85 HB2 0.02 -0.07 0.24 -0.04 2.71 2.86 2dunA13 ASP 85 HB3 0.04 0.22 0.07 -0.04 2.70 2.98 2dunA13 ILE 86 H 0.01 0.42 0.33 -0.55 8.25 8.46 2dunA13 ILE 86 HA 0.04 0.07 0.44 -0.75 4.18 3.98 2dunA13 ILE 86 HB -0.02 0.13 0.09 -0.04 1.89 2.04 2dunA13 ILE 86 HG12 -0.04 0.05 -0.02 -0.04 1.49 1.44 2dunA13 ILE 86 HG13 -0.03 -0.09 -0.07 -0.04 1.21 0.98 2dunA13 ILE 86 HG23 -0.01 0.01 0.07 -0.04 0.93 0.96 2dunA13 ILE 86 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 2dunA13 SER 87 H 0.05 0.11 -0.19 -0.55 8.46 7.89 2dunA13 SER 87 HA 0.01 0.08 0.30 -0.75 4.49 4.13 2dunA13 SER 87 HB2 0.07 -0.00 0.07 -0.04 3.95 4.05 2dunA13 SER 87 HB3 0.19 0.03 -0.10 -0.04 3.93 4.00 2dunA13 TRP 88 H 0.12 0.26 -0.60 -0.55 7.97 7.20 2dunA13 TRP 88 HA -0.61 0.10 0.43 -0.75 4.62 3.79 2dunA13 TRP 88 HB2 -0.85 -0.11 0.06 -0.04 3.23 2.29 2dunA13 TRP 88 HB3 -0.27 0.21 0.11 -0.04 3.23 3.23 2dunA13 TRP 88 HD1 -0.54 -0.07 -0.15 -0.04 7.22 6.42 2dunA13 TRP 88 HE1 -0.11 0.46 -0.08 -0.04 10.20 10.43 2dunA13 TRP 88 HE3 -0.19 -0.06 -0.16 -0.04 7.59 7.14 2dunA13 TRP 88 HZ2 -0.37 0.09 -0.11 -0.04 7.44 7.01 2dunA13 TRP 88 HZ3 -0.23 -0.02 -0.14 -0.04 7.13 6.70 2dunA13 TRP 88 HH2 -0.36 0.02 -0.13 -0.04 7.19 6.69 2dunA13 LEU 89 H 0.19 0.21 -0.06 -0.55 8.37 8.16 2dunA13 LEU 89 HA -0.84 0.08 0.38 -0.75 4.35 3.22 2dunA13 LEU 89 HB2 0.20 0.02 0.06 -0.04 1.64 1.88 2dunA13 LEU 89 HB3 -0.03 0.02 0.14 -0.04 1.64 1.72 2dunA13 LEU 89 HG -0.21 -0.00 -0.22 -0.04 1.64 1.16 2dunA13 LEU 89 HD13 -0.29 0.01 -0.08 -0.04 0.93 0.53 2dunA13 LEU 89 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2dunA13 THR 90 H -0.10 0.57 -0.01 -0.55 8.28 8.18 2dunA13 THR 90 HA -0.10 0.01 0.29 -0.75 4.39 3.84 2dunA13 THR 90 HB -0.05 0.02 -0.04 -0.04 4.32 4.20 2dunA13 THR 90 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.10 2dunA13 GLU 91 H -0.24 0.21 -0.83 -0.55 8.60 7.20 2dunA13 GLU 91 HA -0.12 0.04 0.49 -0.75 4.29 3.95 2dunA13 GLU 91 HB2 -0.32 0.21 0.16 -0.04 2.09 2.10 2dunA13 GLU 91 HB3 -0.16 -0.02 -0.00 -0.04 1.99 1.76 2dunA13 GLU 91 HG2 -0.06 0.10 0.05 -0.04 2.34 2.39 2dunA13 GLU 91 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 2dunA13 SER 92 H -0.62 0.43 0.08 -0.55 8.46 7.80 2dunA13 SER 92 HA -0.28 0.24 0.47 -0.75 4.49 4.17 2dunA13 SER 92 HB2 -1.02 0.01 0.03 -0.04 3.95 2.93 2dunA13 SER 92 HB3 -0.54 -0.02 -0.18 -0.04 3.93 3.16 2dunA13 LEU 93 H -0.25 0.47 -0.45 -0.55 8.37 7.60 2dunA13 LEU 93 HA 0.13 0.10 0.42 -0.75 4.35 4.25 2dunA13 LEU 93 HB2 -0.07 0.10 0.05 -0.04 1.64 1.68 2dunA13 LEU 93 HB3 0.01 0.00 -0.08 -0.04 1.64 1.54 2dunA13 LEU 93 HG -0.25 0.04 -0.16 -0.04 1.64 1.22 2dunA13 LEU 93 HD13 -0.05 -0.04 -0.20 -0.04 0.93 0.60 2dunA13 LEU 93 HD23 0.05 0.00 -0.14 -0.04 0.89 0.76 2dunA13 GLY 94 H -0.06 0.43 -0.05 -0.55 8.43 8.20 2dunA13 GLY 94 HA2 -0.00 0.04 0.41 -0.51 4.01 3.95 2dunA13 GLY 94 HA3 -0.02 -0.00 0.35 -0.51 4.01 3.82 2dunA13 ALA 95 H -0.03 0.13 -0.82 -0.55 8.40 7.13 2dunA13 ALA 95 HA -0.01 0.13 0.83 -0.75 4.34 4.54 2dunA13 ALA 95 HB3 -0.04 0.03 0.06 -0.04 1.41 1.41 2dunA13 GLY 96 H 0.06 0.21 -0.23 -0.55 8.43 7.92 2dunA13 GLY 96 HA2 0.08 0.01 0.38 -0.51 4.01 3.97 2dunA13 GLY 96 HA3 0.04 0.05 0.52 -0.51 4.01 4.11 2dunA13 GLN 97 H 0.05 0.04 -0.64 -0.55 8.47 7.38 2dunA13 GLN 97 HA -0.04 0.21 0.75 -0.75 4.36 4.53 2dunA13 GLN 97 HB2 -0.19 0.01 -0.01 -0.04 2.15 1.91 2dunA13 GLN 97 HB3 0.09 0.04 -0.21 -0.04 2.02 1.90 2dunA13 GLN 97 HG2 -0.01 0.03 -0.13 -0.04 2.40 2.25 2dunA13 GLN 97 HG3 -0.08 -0.05 -0.47 -0.04 2.39 1.76 2dunA13 GLN 97 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.82 2dunA13 GLN 97 HE22 0.00 -0.05 -0.05 -0.04 7.69 7.56 2dunA13 PRO 98 HA -0.25 -0.04 0.42 -0.51 4.44 4.05 2dunA13 PRO 98 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 2dunA13 PRO 98 HB3 0.18 -0.02 0.02 -0.04 2.02 2.16 2dunA13 PRO 98 HG2 -0.44 0.02 0.09 -0.04 2.03 1.66 2dunA13 PRO 98 HG3 -0.52 0.04 0.04 -0.04 2.03 1.55 2dunA13 PRO 98 HD2 -1.23 0.11 0.14 -0.04 3.68 2.66 2dunA13 PRO 98 HD3 -0.82 0.19 0.08 -0.04 3.65 3.05 2dunA13 VAL 99 H -0.42 0.08 0.20 -0.55 8.24 7.55 2dunA13 VAL 99 HA -0.04 0.12 0.41 -0.75 4.13 3.87 2dunA13 VAL 99 HB 0.00 0.06 0.00 -0.04 2.12 2.14 2dunA13 VAL 99 HG13 -0.13 0.02 -0.08 -0.04 0.97 0.75 2dunA13 VAL 99 HG23 -0.43 -0.05 -0.05 -0.04 0.95 0.38 2dunA13 PRO 100 HA 0.19 0.02 0.44 -0.51 4.44 4.58 2dunA13 PRO 100 HB2 0.10 0.08 0.02 -0.04 2.28 2.44 2dunA13 PRO 100 HB3 0.08 0.03 0.11 -0.04 2.02 2.19 2dunA13 PRO 100 HG2 0.08 0.00 0.12 -0.04 2.03 2.19 2dunA13 PRO 100 HG3 0.05 0.03 0.09 -0.04 2.03 2.15 2dunA13 PRO 100 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 2dunA13 PRO 100 HD3 0.03 0.19 0.18 -0.04 3.65 4.02 2dunA13 VAL 101 H 0.22 0.11 0.15 -0.55 8.24 8.17 2dunA13 VAL 101 HA 0.47 -0.03 0.30 -0.75 4.13 4.11 2dunA13 VAL 101 HB 0.09 0.01 0.02 -0.04 2.12 2.20 2dunA13 VAL 101 HG13 0.07 -0.04 -0.09 -0.04 0.97 0.87 2dunA13 VAL 101 HG23 -0.03 0.02 0.04 -0.04 0.95 0.95 2dunA13 GLU 102 H 0.32 0.06 0.22 -0.55 8.60 8.65 2dunA13 GLU 102 HA -0.03 0.29 0.87 -0.75 4.29 4.67 2dunA13 GLU 102 HB2 -1.30 -0.10 0.08 -0.04 2.09 0.72 2dunA13 GLU 102 HB3 -0.29 -0.11 0.12 -0.04 1.99 1.66 2dunA13 GLU 102 HG2 -0.02 0.03 0.06 -0.04 2.34 2.37 2dunA13 GLU 102 HG3 0.12 0.35 -0.30 -0.04 2.34 2.48 2dunA13 CYS 103 H -0.07 0.24 0.15 -0.55 8.50 8.28 2dunA13 CYS 103 HA -0.02 0.10 0.36 -0.75 4.58 4.26 2dunA13 CYS 103 HB2 -0.04 -0.04 0.11 -0.04 2.97 2.96 2dunA13 CYS 103 HB3 -0.02 0.07 0.04 -0.04 2.97 3.01 2dunA13 ARG 104 H -0.17 -0.04 -0.40 -0.55 8.46 7.30 2dunA13 ARG 104 HA -0.02 0.16 0.50 -0.75 4.34 4.22 2dunA13 ARG 104 HB2 -0.18 -0.06 0.01 -0.04 1.90 1.63 2dunA13 ARG 104 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 2dunA13 ARG 104 HG2 -0.04 0.05 -0.03 -0.04 1.67 1.62 2dunA13 ARG 104 HG3 -0.09 -0.06 0.01 -0.04 1.67 1.49 2dunA13 ARG 104 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 2dunA13 ARG 104 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2dunA13 HIS 105 H -0.31 -0.03 -0.13 -0.55 8.41 7.39 2dunA13 HIS 105 HA 0.06 -0.09 0.42 -0.75 4.63 4.26 2dunA13 HIS 105 HB2 0.04 -0.03 0.21 -0.04 3.26 3.43 2dunA13 HIS 105 HB3 0.03 -0.04 0.10 -0.04 3.20 3.25 2dunA13 HIS 105 HD2 0.12 -0.05 -0.16 -0.04 6.97 6.83 2dunA13 HIS 105 HE1 0.17 0.18 -0.13 -0.04 7.75 7.92 2dunA13 ARG 106 H 0.06 0.43 -0.09 -0.55 8.46 8.31 2dunA13 ARG 106 HA 0.01 0.02 0.35 -0.75 4.34 3.96 2dunA13 ARG 106 HB2 0.01 0.14 0.08 -0.04 1.90 2.09 2dunA13 ARG 106 HB3 0.01 -0.04 -0.02 -0.04 1.80 1.70 2dunA13 ARG 106 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 2dunA13 ARG 106 HG3 0.01 0.10 -0.13 -0.04 1.67 1.61 2dunA13 ARG 106 HD2 0.01 -0.03 -0.13 -0.04 3.22 3.03 2dunA13 ARG 106 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 2dunA13 LEU 107 H 0.00 0.50 0.30 -0.55 8.37 8.63 2dunA13 LEU 107 HA 0.01 0.13 0.94 -0.75 4.35 4.68 2dunA13 LEU 107 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 2dunA13 LEU 107 HB3 0.01 -0.06 0.18 -0.04 1.64 1.72 2dunA13 LEU 107 HG 0.01 0.28 -0.17 -0.04 1.64 1.72 2dunA13 LEU 107 HD13 -0.03 -0.06 -0.40 -0.04 0.93 0.39 2dunA13 LEU 107 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.66 2dunA13 GLU 108 H 0.01 0.30 -0.16 -0.55 8.60 8.20 2dunA13 GLU 108 HA 0.02 0.21 0.93 -0.75 4.29 4.69 2dunA13 GLU 108 HB2 0.01 -0.04 -0.10 -0.04 2.09 1.92 2dunA13 GLU 108 HB3 0.01 0.02 -0.08 -0.04 1.99 1.90 2dunA13 GLU 108 HG2 0.01 0.07 0.14 -0.04 2.34 2.52 2dunA13 GLU 108 HG3 0.01 0.02 0.13 -0.04 2.34 2.46 2dunA13 VAL 109 H 0.01 0.22 0.15 -0.55 8.24 8.06 2dunA13 VAL 109 HA 0.01 0.23 0.78 -0.75 4.13 4.39 2dunA13 VAL 109 HB 0.01 -0.09 -0.27 -0.04 2.12 1.73 2dunA13 VAL 109 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.83 2dunA13 VAL 109 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 2dunA13 ALA 110 H 0.01 0.17 -0.05 -0.55 8.40 7.98 2dunA13 ALA 110 HA 0.00 0.00 0.45 -0.75 4.34 4.04 2dunA13 ALA 110 HB3 0.00 0.02 -0.12 -0.04 1.41 1.28 2dunA13 GLY 111 H 0.00 0.11 0.10 -0.55 8.43 8.10 2dunA13 GLY 111 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 2dunA13 GLY 111 HA3 0.00 0.11 0.56 -0.51 4.01 4.17 2dunA13 PRO 112 HA 0.01 0.02 0.40 -0.51 4.44 4.36 2dunA13 PRO 112 HB2 0.01 0.11 -0.12 -0.04 2.28 2.24 2dunA13 PRO 112 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 2dunA13 PRO 112 HG2 0.00 0.07 0.03 -0.04 2.03 2.09 2dunA13 PRO 112 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 2dunA13 PRO 112 HD2 0.00 0.12 0.20 -0.04 3.68 3.97 2dunA13 PRO 112 HD3 0.00 -0.02 0.10 -0.04 3.65 3.70 2dunA13 ARG 113 H 0.00 0.06 0.15 -0.55 8.46 8.13 2dunA13 ARG 113 HA 0.00 0.10 0.51 -0.75 4.34 4.21 2dunA13 ARG 113 HB2 0.00 -0.07 0.20 -0.04 1.90 1.99 2dunA13 ARG 113 HB3 0.00 0.05 -0.01 -0.04 1.80 1.80 2dunA13 ARG 113 HG2 0.01 0.05 0.03 -0.04 1.67 1.71 2dunA13 ARG 113 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 2dunA13 ARG 113 HD2 0.00 -0.05 0.05 -0.04 3.22 3.19 2dunA13 ARG 113 HD3 0.00 0.00 0.01 -0.04 3.22 3.20 2dunA13 LYS 114 H 0.00 0.28 0.27 -0.55 8.42 8.42 2dunA13 LYS 114 HA 0.00 0.12 0.75 -0.75 4.32 4.44 2dunA13 LYS 114 HB2 0.00 0.01 -0.24 -0.04 1.87 1.61 2dunA13 LYS 114 HB3 0.00 0.03 -0.02 -0.04 1.79 1.76 2dunA13 LYS 114 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 2dunA13 LYS 114 HG3 0.00 0.02 -0.03 -0.04 1.46 1.41 2dunA13 LYS 114 HD2 0.00 0.08 0.15 -0.04 1.69 1.88 2dunA13 LYS 114 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2dunA13 LYS 114 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2dunA13 LYS 114 HE3 0.00 -0.06 0.08 -0.04 2.99 2.96 2dunA13 GLY 115 H 0.00 0.06 0.14 -0.55 8.43 8.08 2dunA13 GLY 115 HA2 0.00 -0.04 0.34 -0.51 4.01 3.81 2dunA13 GLY 115 HA3 0.00 0.19 0.75 -0.51 4.01 4.44 2dunA13 PRO 116 HA 0.00 0.04 0.42 -0.51 4.44 4.39 2dunA13 PRO 116 HB2 0.01 0.11 0.03 -0.04 2.28 2.39 2dunA13 PRO 116 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 2dunA13 PRO 116 HG2 0.01 0.06 -0.02 -0.04 2.03 2.03 2dunA13 PRO 116 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 2dunA13 PRO 116 HD2 0.00 0.15 0.24 -0.04 3.68 4.03 2dunA13 PRO 116 HD3 0.00 0.08 0.18 -0.04 3.65 3.87 2dunA13 LEU 117 H 0.01 0.11 0.17 -0.55 8.37 8.11 2dunA13 LEU 117 HA 0.01 0.21 0.87 -0.75 4.35 4.69 2dunA13 LEU 117 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.58 2dunA13 LEU 117 HB3 0.00 0.05 -0.03 -0.04 1.64 1.63 2dunA13 LEU 117 HG 0.00 0.01 0.05 -0.04 1.64 1.66 2dunA13 LEU 117 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2dunA13 LEU 117 HD23 0.00 -0.00 0.06 -0.04 0.89 0.91 2dunA13 SER 118 H 0.01 0.17 0.02 -0.55 8.46 8.12 2dunA13 SER 118 HA 0.02 0.24 0.89 -0.75 4.49 4.88 2dunA13 SER 118 HB2 0.01 0.01 -0.08 -0.04 3.95 3.85 2dunA13 SER 118 HB3 0.02 -0.01 0.20 -0.04 3.93 4.10 2dunA13 PRO 119 HA 0.03 0.04 0.40 -0.51 4.44 4.40 2dunA13 PRO 119 HB2 0.01 0.02 0.12 -0.04 2.28 2.39 2dunA13 PRO 119 HB3 0.00 0.01 0.06 -0.04 2.02 2.04 2dunA13 PRO 119 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 2dunA13 PRO 119 HG3 0.00 0.02 0.03 -0.04 2.03 2.05 2dunA13 PRO 119 HD2 0.02 0.19 0.06 -0.04 3.68 3.91 2dunA13 PRO 119 HD3 0.01 0.03 -0.37 -0.04 3.65 3.28 2dunA13 ALA 120 H 0.07 0.35 0.26 -0.55 8.40 8.53 2dunA13 ALA 120 HA 0.15 0.11 0.87 -0.75 4.34 4.70 2dunA13 ALA 120 HB3 0.06 0.00 -0.04 -0.04 1.41 1.40 2dunA13 TRP 121 H 0.46 0.13 0.08 -0.55 7.97 8.09 2dunA13 TRP 121 HA -0.02 0.21 0.88 -0.75 4.62 4.94 2dunA13 TRP 121 HB2 -0.02 0.01 0.12 -0.04 3.23 3.30 2dunA13 TRP 121 HB3 -0.01 -0.04 -0.02 -0.04 3.23 3.12 2dunA13 TRP 121 HD1 -0.01 -0.03 -0.04 -0.04 7.22 7.10 2dunA13 TRP 121 HE1 -0.01 -0.02 -0.12 -0.04 10.20 10.01 2dunA13 TRP 121 HE3 -0.03 -0.03 0.02 -0.04 7.59 7.50 2dunA13 TRP 121 HZ2 -0.03 -0.04 -0.07 -0.04 7.44 7.25 2dunA13 TRP 121 HZ3 -0.04 -0.02 -0.01 -0.04 7.13 7.01 2dunA13 TRP 121 HH2 -0.05 -0.05 -0.03 -0.04 7.19 7.02 2dunA13 MET 122 H -0.25 0.17 0.17 -0.55 8.47 8.01 2dunA13 MET 122 HA -0.58 0.21 0.97 -0.75 4.52 4.36 2dunA13 MET 122 HB2 -0.30 -0.01 0.10 -0.04 2.15 1.90 2dunA13 MET 122 HB3 -0.31 0.03 0.07 -0.04 2.03 1.78 2dunA13 MET 122 HG2 -0.15 0.08 -0.21 -0.04 2.63 2.31 2dunA13 MET 122 HG3 -0.11 -0.05 -0.11 -0.04 2.56 2.25 2dunA13 MET 122 HE3 -0.08 0.00 -0.01 -0.04 2.10 1.97 2dunA13 PRO 123 HA -1.19 0.11 0.39 -0.51 4.44 3.24 2dunA13 PRO 123 HB2 -1.72 -0.24 0.10 -0.04 2.28 0.39 2dunA13 PRO 123 HB3 -0.67 0.09 0.10 -0.04 2.02 1.50 2dunA13 PRO 123 HG2 -0.43 -0.01 -0.14 -0.04 2.03 1.41 2dunA13 PRO 123 HG3 -0.23 0.10 0.01 -0.04 2.03 1.87 2dunA13 PRO 123 HD2 -0.40 0.12 0.19 -0.04 3.68 3.55 2dunA13 PRO 123 HD3 -0.50 0.20 0.16 -0.04 3.65 3.47 2dunA13 ALA 124 H -0.79 0.14 0.15 -0.55 8.40 7.35 2dunA13 ALA 124 HA -0.25 0.25 0.78 -0.75 4.34 4.37 2dunA13 ALA 124 HB3 -0.09 0.02 0.08 -0.04 1.41 1.39 2dunA13 TYR 125 H -0.99 0.03 -0.18 -0.55 8.29 6.60 2dunA13 TYR 125 HA -0.04 0.26 0.88 -0.75 4.56 4.90 2dunA13 TYR 125 HB2 -0.03 0.04 0.22 -0.04 3.06 3.25 2dunA13 TYR 125 HB3 -0.03 0.05 0.04 -0.04 2.98 3.00 2dunA13 TYR 125 HD2 -0.03 0.05 -0.04 -0.04 7.15 7.09 2dunA13 TYR 125 HE2 -0.01 0.04 0.01 -0.04 6.85 6.85 2dunA13 ALA 126 H -0.12 0.24 -0.50 -0.55 8.40 7.47 2dunA13 ALA 126 HA -0.00 0.23 0.80 -0.75 4.34 4.61 2dunA13 ALA 126 HB3 -0.13 0.03 0.02 -0.04 1.41 1.29 2dunA13 CYS 127 H -0.00 0.13 -0.33 -0.55 8.50 7.76 2dunA13 CYS 127 HA -0.03 0.15 0.79 -0.75 4.58 4.73 2dunA13 CYS 127 HB2 -0.02 -0.02 0.01 -0.04 2.97 2.90 2dunA13 CYS 127 HB3 -0.00 -0.01 0.13 -0.04 2.97 3.05 2dunA13 SER 128 H -0.02 0.21 0.09 -0.55 8.46 8.19 2dunA13 SER 128 HA -0.00 0.11 0.57 -0.75 4.49 4.41 2dunA13 SER 128 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 2dunA13 SER 128 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.88 2dunA13 GLY 129 H -0.00 0.11 0.12 -0.55 8.43 8.10 2dunA13 GLY 129 HA2 -0.01 0.00 0.32 -0.51 4.01 3.82 2dunA13 GLY 129 HA3 -0.01 0.20 0.63 -0.51 4.01 4.32 2dunA13 PRO 130 HA -0.00 0.01 0.50 -0.51 4.44 4.44 2dunA13 PRO 130 HB2 -0.00 0.05 0.00 -0.04 2.28 2.29 2dunA13 PRO 130 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 2dunA13 PRO 130 HG2 -0.00 0.04 0.14 -0.04 2.03 2.16 2dunA13 PRO 130 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 2dunA13 PRO 130 HD2 -0.00 0.13 0.21 -0.04 3.68 3.98 2dunA13 PRO 130 HD3 -0.00 0.09 0.16 -0.04 3.65 3.86 2dunA13 SER 131 H -0.00 0.11 0.25 -0.55 8.46 8.27 2dunA13 SER 131 HA -0.00 0.18 0.84 -0.75 4.49 4.76 2dunA13 SER 131 HB2 -0.00 0.03 0.09 -0.04 3.95 4.04 2dunA13 SER 131 HB3 -0.00 0.08 0.02 -0.04 3.93 3.99 2dunA13 SER 132 H -0.00 0.25 0.19 -0.55 8.46 8.35 2dunA13 SER 132 HA -0.00 0.15 0.74 -0.75 4.49 4.63 2dunA13 SER 132 HB2 -0.00 0.06 -0.23 -0.04 3.95 3.74 2dunA13 SER 132 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.87 2dunA13 GLY 133 H -0.00 0.13 0.05 -0.55 8.43 8.06 2dunA13 GLY 133 HA2 -0.00 0.05 0.21 -0.51 4.01 3.75 2dunA13 GLY 133 HA3 -0.00 0.12 0.24 -0.51 4.01 3.86