============================================================================= 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 -1.555 15.999 -3.545 -99.200 -91.000 TYR 17 0.840 -12.076 0.079 -3.698 -99.200 -91.000 PHE 30 1.000 -12.148 9.211 11.339 -99.200 -91.000 PHE 40 1.000 -4.338 12.558 0.281 -99.200 -91.000 HIS 52 0.900 -1.734 5.480 -5.107 -99.200 -91.000 TRP 66 1.040 -10.495 -7.189 -1.047 -99.200 -91.000 TRP6 66 1.020 -9.683 -5.370 -2.310 -99.200 -91.000 TRP 88 1.040 0.436 5.262 0.725 -99.200 -91.000 TRP6 88 1.020 -1.616 6.143 -0.036 -99.200 -91.000 HIS 105 0.900 3.491 2.723 2.980 -99.200 -91.000 TRP 121 1.040 4.481 -24.420 28.774 -99.200 -91.000 TRP6 121 1.020 5.816 -22.974 30.075 -99.200 -91.000 TYR 125 0.840 3.680 -26.440 39.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dunA17 GLY 1 HA2 0.00 -0.04 0.21 -0.51 4.01 3.67 2dunA17 GLY 1 HA3 0.00 -0.11 0.20 -0.51 4.01 3.59 2dunA17 SER 2 H 0.00 0.04 0.08 -0.55 8.46 8.04 2dunA17 SER 2 HA 0.00 0.02 0.33 -0.75 4.49 4.09 2dunA17 SER 2 HB2 0.00 -0.10 0.15 -0.04 3.95 3.95 2dunA17 SER 2 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 2dunA17 SER 3 H 0.00 0.08 0.08 -0.55 8.46 8.08 2dunA17 SER 3 HA 0.00 0.25 0.79 -0.75 4.49 4.78 2dunA17 SER 3 HB2 0.01 0.08 -0.06 -0.04 3.95 3.93 2dunA17 SER 3 HB3 0.01 -0.04 0.15 -0.04 3.93 4.00 2dunA17 GLY 4 H 0.00 0.16 -0.17 -0.55 8.43 7.88 2dunA17 GLY 4 HA2 0.01 0.22 0.97 -0.51 4.01 4.70 2dunA17 GLY 4 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 2dunA17 SER 5 H 0.00 0.25 0.06 -0.55 8.46 8.23 2dunA17 SER 5 HA 0.00 0.15 0.92 -0.75 4.49 4.81 2dunA17 SER 5 HB2 0.00 0.02 -0.01 -0.04 3.95 3.93 2dunA17 SER 5 HB3 -0.00 0.05 0.05 -0.04 3.93 3.98 2dunA17 SER 6 H -0.00 0.08 0.12 -0.55 8.46 8.11 2dunA17 SER 6 HA -0.00 0.03 0.34 -0.75 4.49 4.10 2dunA17 SER 6 HB2 -0.01 -0.00 0.13 -0.04 3.95 4.03 2dunA17 SER 6 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.90 2dunA17 GLY 7 H -0.00 0.11 0.07 -0.55 8.43 8.06 2dunA17 GLY 7 HA2 -0.00 0.18 0.83 -0.51 4.01 4.51 2dunA17 GLY 7 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 2dunA17 SER 8 H -0.01 0.21 0.06 -0.55 8.46 8.16 2dunA17 SER 8 HA -0.02 0.20 0.94 -0.75 4.49 4.85 2dunA17 SER 8 HB2 -0.04 0.03 0.02 -0.04 3.95 3.92 2dunA17 SER 8 HB3 -0.02 -0.04 -0.06 -0.04 3.93 3.76 2dunA17 THR 9 H -0.04 0.24 0.11 -0.55 8.28 8.04 2dunA17 THR 9 HA -0.07 0.17 0.59 -0.75 4.39 4.32 2dunA17 THR 9 HB 0.01 0.07 -0.38 -0.04 4.32 3.98 2dunA17 THR 9 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 2dunA17 ARG 10 H -0.23 0.22 0.10 -0.55 8.46 7.99 2dunA17 ARG 10 HA -0.34 0.03 0.48 -0.75 4.34 3.75 2dunA17 ARG 10 HB2 -0.90 0.16 0.29 -0.04 1.90 1.42 2dunA17 ARG 10 HB3 -1.16 -0.01 0.10 -0.04 1.80 0.69 2dunA17 ARG 10 HG2 -0.30 -0.08 0.09 -0.04 1.67 1.34 2dunA17 ARG 10 HG3 -0.29 -0.01 0.16 -0.04 1.67 1.49 2dunA17 ARG 10 HD2 -0.35 0.18 0.21 -0.04 3.22 3.21 2dunA17 ARG 10 HD3 -0.31 -0.10 0.09 -0.04 3.22 2.86 2dunA17 PHE 11 H -0.22 0.30 -0.04 -0.55 8.34 7.83 2dunA17 PHE 11 HA -0.00 0.23 0.97 -0.75 4.62 5.06 2dunA17 PHE 11 HB2 0.03 -0.01 0.27 -0.04 3.15 3.40 2dunA17 PHE 11 HB3 0.04 -0.04 0.09 -0.04 3.06 3.11 2dunA17 PHE 11 HD2 -0.18 0.10 0.04 -0.04 7.28 7.19 2dunA17 PHE 11 HE2 -0.29 0.12 0.02 -0.04 7.38 7.20 2dunA17 PHE 11 HZ -0.12 0.06 -0.01 -0.04 7.32 7.21 2dunA17 PRO 12 HA 0.08 0.08 0.35 -0.51 4.44 4.44 2dunA17 PRO 12 HB2 0.04 0.01 0.03 -0.04 2.28 2.32 2dunA17 PRO 12 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 2dunA17 PRO 12 HG2 0.04 -0.00 -0.02 -0.04 2.03 2.01 2dunA17 PRO 12 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 2dunA17 PRO 12 HD2 0.04 0.12 0.19 -0.04 3.68 4.00 2dunA17 PRO 12 HD3 -0.04 0.39 -0.36 -0.04 3.65 3.60 2dunA17 GLY 13 H 0.15 0.06 -0.68 -0.55 8.43 7.41 2dunA17 GLY 13 HA2 0.09 0.18 0.70 -0.51 4.01 4.47 2dunA17 GLY 13 HA3 0.11 0.00 0.27 -0.51 4.01 3.88 2dunA17 VAL 14 H 0.17 0.33 -0.39 -0.55 8.24 7.80 2dunA17 VAL 14 HA 0.24 0.14 0.86 -0.75 4.13 4.62 2dunA17 VAL 14 HB 0.22 0.05 0.13 -0.04 2.12 2.48 2dunA17 VAL 14 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 2dunA17 VAL 14 HG23 0.13 0.01 -0.20 -0.04 0.95 0.85 2dunA17 ALA 15 H 0.24 0.21 0.10 -0.55 8.40 8.41 2dunA17 ALA 15 HA 0.16 0.30 0.98 -0.75 4.34 5.04 2dunA17 ALA 15 HB3 0.12 0.07 -0.17 -0.04 1.41 1.38 2dunA17 ILE 16 H 0.18 0.60 0.22 -0.55 8.25 8.70 2dunA17 ILE 16 HA 0.15 0.30 0.96 -0.75 4.18 4.84 2dunA17 ILE 16 HB 0.14 0.03 0.00 -0.04 1.89 2.02 2dunA17 ILE 16 HG12 0.21 -0.00 -0.17 -0.04 1.49 1.49 2dunA17 ILE 16 HG13 0.19 -0.05 -0.28 -0.04 1.21 1.03 2dunA17 ILE 16 HG23 0.13 -0.01 -0.23 -0.04 0.93 0.77 2dunA17 ILE 16 HD13 0.11 -0.00 -0.15 -0.04 0.88 0.79 2dunA17 TYR 17 H 0.18 0.73 0.36 -0.55 8.29 9.02 2dunA17 TYR 17 HA 0.07 0.16 0.99 -0.75 4.56 5.03 2dunA17 TYR 17 HB2 0.07 -0.02 -0.08 -0.04 3.06 3.00 2dunA17 TYR 17 HB3 0.08 0.02 0.05 -0.04 2.98 3.09 2dunA17 TYR 17 HD2 0.12 -0.01 -0.28 -0.04 7.15 6.95 2dunA17 TYR 17 HE2 0.35 -0.07 -0.28 -0.04 6.85 6.81 2dunA17 LEU 18 H -0.36 0.24 0.10 -0.55 8.37 7.81 2dunA17 LEU 18 HA -0.20 0.06 0.83 -0.75 4.35 4.28 2dunA17 LEU 18 HB2 -0.19 0.05 -0.00 -0.04 1.64 1.45 2dunA17 LEU 18 HB3 -0.13 0.08 -0.01 -0.04 1.64 1.54 2dunA17 LEU 18 HG -0.07 -0.02 -0.11 -0.04 1.64 1.40 2dunA17 LEU 18 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.82 2dunA17 LEU 18 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 2dunA17 VAL 19 H -0.25 0.24 0.15 -0.55 8.24 7.83 2dunA17 VAL 19 HA 0.09 -0.03 0.37 -0.75 4.13 3.81 2dunA17 VAL 19 HB -0.28 0.18 0.00 -0.04 2.12 1.98 2dunA17 VAL 19 HG13 -0.30 -0.05 -0.07 -0.04 0.97 0.51 2dunA17 VAL 19 HG23 -0.74 0.04 0.05 -0.04 0.95 0.25 2dunA17 GLU 20 H 0.09 0.09 0.20 -0.55 8.60 8.43 2dunA17 GLU 20 HA -0.02 0.04 0.33 -0.75 4.29 3.88 2dunA17 GLU 20 HB2 0.16 -0.07 0.19 -0.04 2.09 2.32 2dunA17 GLU 20 HB3 0.08 -0.04 0.02 -0.04 1.99 2.00 2dunA17 GLU 20 HG2 0.03 0.01 0.09 -0.04 2.34 2.43 2dunA17 GLU 20 HG3 0.07 0.07 0.13 -0.04 2.34 2.56 2dunA17 PRO 21 HA 0.03 0.00 0.33 -0.51 4.44 4.30 2dunA17 PRO 21 HB2 0.08 -0.06 0.10 -0.04 2.28 2.36 2dunA17 PRO 21 HB3 0.09 0.03 0.07 -0.04 2.02 2.16 2dunA17 PRO 21 HG2 0.22 -0.08 0.04 -0.04 2.03 2.18 2dunA17 PRO 21 HG3 0.24 0.07 0.05 -0.04 2.03 2.35 2dunA17 PRO 21 HD2 0.24 0.00 -0.11 -0.04 3.68 3.77 2dunA17 PRO 21 HD3 0.17 0.10 0.10 -0.04 3.65 3.97 2dunA17 ARG 22 H 0.02 0.02 -0.01 -0.55 8.46 7.94 2dunA17 ARG 22 HA -0.05 -0.09 0.31 -0.75 4.34 3.74 2dunA17 ARG 22 HB2 -0.14 -0.01 0.10 -0.04 1.90 1.81 2dunA17 ARG 22 HB3 -0.32 0.05 -0.02 -0.04 1.80 1.47 2dunA17 ARG 22 HG2 -0.24 -0.03 -0.04 -0.04 1.67 1.32 2dunA17 ARG 22 HG3 -0.13 -0.03 0.05 -0.04 1.67 1.52 2dunA17 ARG 22 HD2 -0.06 0.00 0.03 -0.04 3.22 3.15 2dunA17 ARG 22 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.07 2dunA17 MET 23 H -0.07 0.03 0.18 -0.55 8.47 8.07 2dunA17 MET 23 HA -0.07 -0.09 0.37 -0.75 4.52 3.98 2dunA17 MET 23 HB2 -0.13 -0.21 -0.17 -0.04 2.15 1.60 2dunA17 MET 23 HB3 -0.10 0.45 0.36 -0.04 2.03 2.70 2dunA17 MET 23 HG2 -0.06 0.04 0.11 -0.04 2.63 2.68 2dunA17 MET 23 HG3 -0.07 -0.17 0.08 -0.04 2.56 2.37 2dunA17 MET 23 HE3 -0.13 0.05 0.03 -0.04 2.10 2.01 2dunA17 GLY 24 H -0.04 -0.08 -0.01 -0.55 8.43 7.76 2dunA17 GLY 24 HA2 -0.02 -0.09 0.41 -0.51 4.01 3.80 2dunA17 GLY 24 HA3 -0.03 -0.06 0.39 -0.51 4.01 3.80 2dunA17 ARG 25 H -0.01 -0.02 0.19 -0.55 8.46 8.07 2dunA17 ARG 25 HA -0.00 0.60 0.74 -0.75 4.34 4.93 2dunA17 ARG 25 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 2dunA17 ARG 25 HB3 0.01 0.02 0.10 -0.04 1.80 1.89 2dunA17 ARG 25 HG2 0.00 -0.10 0.17 -0.04 1.67 1.70 2dunA17 ARG 25 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2dunA17 ARG 25 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 2dunA17 ARG 25 HD3 0.01 0.05 -0.00 -0.04 3.22 3.24 2dunA17 SER 26 H -0.00 -0.05 0.11 -0.55 8.46 7.97 2dunA17 SER 26 HA 0.01 0.23 0.71 -0.75 4.49 4.69 2dunA17 SER 26 HB2 0.00 -0.07 0.16 -0.04 3.95 4.00 2dunA17 SER 26 HB3 0.02 0.05 -0.02 -0.04 3.93 3.93 2dunA17 ARG 27 H -0.01 -0.00 0.00 -0.55 8.46 7.90 2dunA17 ARG 27 HA 0.02 0.02 0.31 -0.75 4.34 3.94 2dunA17 ARG 27 HB2 -0.05 -0.04 0.08 -0.04 1.90 1.85 2dunA17 ARG 27 HB3 -0.03 0.14 0.03 -0.04 1.80 1.90 2dunA17 ARG 27 HG2 -0.08 -0.02 -0.08 -0.04 1.67 1.46 2dunA17 ARG 27 HG3 -0.02 0.07 -0.30 -0.04 1.67 1.38 2dunA17 ARG 27 HD2 -0.14 -0.05 0.07 -0.04 3.22 3.05 2dunA17 ARG 27 HD3 -0.20 -0.02 0.03 -0.04 3.22 2.99 2dunA17 ARG 28 H 0.00 0.15 -0.82 -0.55 8.46 7.24 2dunA17 ARG 28 HA 0.00 0.00 0.28 -0.75 4.34 3.87 2dunA17 ARG 28 HB2 -0.03 0.37 0.03 -0.04 1.90 2.23 2dunA17 ARG 28 HB3 -0.00 0.03 0.01 -0.04 1.80 1.80 2dunA17 ARG 28 HG2 -0.02 -0.15 -0.29 -0.04 1.67 1.17 2dunA17 ARG 28 HG3 -0.07 -0.00 -0.12 -0.04 1.67 1.44 2dunA17 ARG 28 HD2 -0.04 0.12 -0.01 -0.04 3.22 3.26 2dunA17 ARG 28 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 2dunA17 ALA 29 H 0.03 0.36 -0.14 -0.55 8.40 8.10 2dunA17 ALA 29 HA 0.02 0.00 0.35 -0.75 4.34 3.96 2dunA17 ALA 29 HB3 0.03 0.06 0.08 -0.04 1.41 1.54 2dunA17 PHE 30 H 0.17 0.23 -0.27 -0.55 8.34 7.92 2dunA17 PHE 30 HA -0.00 -0.02 0.32 -0.75 4.62 4.16 2dunA17 PHE 30 HB2 -0.01 -0.08 0.12 -0.04 3.15 3.14 2dunA17 PHE 30 HB3 -0.01 0.21 0.15 -0.04 3.06 3.36 2dunA17 PHE 30 HD2 -0.01 0.00 -0.16 -0.04 7.28 7.08 2dunA17 PHE 30 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.28 2dunA17 PHE 30 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 2dunA17 LEU 31 H 0.20 0.44 -0.20 -0.55 8.37 8.28 2dunA17 LEU 31 HA 0.09 -0.02 0.47 -0.75 4.35 4.14 2dunA17 LEU 31 HB2 0.05 0.14 0.13 -0.04 1.64 1.92 2dunA17 LEU 31 HB3 0.05 -0.08 -0.02 -0.04 1.64 1.55 2dunA17 LEU 31 HG 0.18 0.07 0.01 -0.04 1.64 1.86 2dunA17 LEU 31 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 2dunA17 LEU 31 HD23 0.14 -0.03 -0.05 -0.04 0.89 0.91 2dunA17 THR 32 H 0.03 0.57 0.03 -0.55 8.28 8.36 2dunA17 THR 32 HA 0.02 -0.04 0.31 -0.75 4.39 3.93 2dunA17 THR 32 HB 0.01 0.08 0.20 -0.04 4.32 4.56 2dunA17 THR 32 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 2dunA17 GLY 33 H -0.03 0.52 -0.16 -0.55 8.43 8.22 2dunA17 GLY 33 HA2 -0.02 0.01 0.40 -0.51 4.01 3.90 2dunA17 GLY 33 HA3 -0.06 0.02 0.26 -0.51 4.01 3.71 2dunA17 LEU 34 H -0.14 0.40 -0.10 -0.55 8.37 7.98 2dunA17 LEU 34 HA -0.10 -0.02 0.37 -0.75 4.35 3.84 2dunA17 LEU 34 HB2 -0.26 0.22 0.25 -0.04 1.64 1.81 2dunA17 LEU 34 HB3 -0.03 -0.05 0.19 -0.04 1.64 1.70 2dunA17 LEU 34 HG -0.01 -0.00 -0.08 -0.04 1.64 1.50 2dunA17 LEU 34 HD13 -0.15 -0.00 0.02 -0.04 0.93 0.76 2dunA17 LEU 34 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 2dunA17 ALA 35 H 0.03 0.66 -0.07 -0.55 8.40 8.46 2dunA17 ALA 35 HA 0.28 -0.02 0.35 -0.75 4.34 4.19 2dunA17 ALA 35 HB3 0.11 0.05 -0.01 -0.04 1.41 1.53 2dunA17 ARG 36 H 0.08 0.43 0.01 -0.55 8.46 8.43 2dunA17 ARG 36 HA 0.07 0.10 0.44 -0.75 4.34 4.19 2dunA17 ARG 36 HB2 0.02 0.15 0.20 -0.04 1.90 2.23 2dunA17 ARG 36 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 2dunA17 ARG 36 HG2 0.04 -0.03 0.14 -0.04 1.67 1.77 2dunA17 ARG 36 HG3 0.06 0.00 0.18 -0.04 1.67 1.87 2dunA17 ARG 36 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 2dunA17 ARG 36 HD3 0.02 -0.03 0.03 -0.04 3.22 3.19 2dunA17 SER 37 H 0.02 0.45 -0.54 -0.55 8.46 7.84 2dunA17 SER 37 HA -0.02 -0.04 0.46 -0.75 4.49 4.14 2dunA17 SER 37 HB2 -0.03 0.03 0.12 -0.04 3.95 4.04 2dunA17 SER 37 HB3 -0.01 0.07 0.13 -0.04 3.93 4.07 2dunA17 LYS 38 H 0.07 0.48 0.18 -0.55 8.42 8.59 2dunA17 LYS 38 HA -0.01 -0.01 0.52 -0.75 4.32 4.06 2dunA17 LYS 38 HB2 0.33 -0.09 0.18 -0.04 1.87 2.25 2dunA17 LYS 38 HB3 0.12 0.04 0.05 -0.04 1.79 1.96 2dunA17 LYS 38 HG2 0.09 0.14 0.08 -0.04 1.46 1.73 2dunA17 LYS 38 HG3 0.23 -0.17 -0.01 -0.04 1.46 1.46 2dunA17 LYS 38 HD2 0.11 0.23 0.16 -0.04 1.69 2.15 2dunA17 LYS 38 HD3 0.04 -0.01 0.06 -0.04 1.68 1.74 2dunA17 LYS 38 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2dunA17 LYS 38 HE3 0.04 -0.15 -0.08 -0.04 2.99 2.76 2dunA17 GLY 39 H -0.08 0.35 0.02 -0.55 8.43 8.18 2dunA17 GLY 39 HA2 -0.17 0.04 0.25 -0.51 4.01 3.63 2dunA17 GLY 39 HA3 -0.33 0.17 0.87 -0.51 4.01 4.20 2dunA17 PHE 40 H 0.06 0.20 -0.05 -0.55 8.34 8.00 2dunA17 PHE 40 HA 0.18 0.21 0.93 -0.75 4.62 5.18 2dunA17 PHE 40 HB2 0.06 -0.09 -0.12 -0.04 3.15 2.96 2dunA17 PHE 40 HB3 0.10 0.01 -0.08 -0.04 3.06 3.05 2dunA17 PHE 40 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.17 2dunA17 PHE 40 HE2 -0.19 -0.01 -0.26 -0.04 7.38 6.88 2dunA17 PHE 40 HZ -0.16 0.25 -0.70 -0.04 7.32 6.66 2dunA17 ARG 41 H 0.25 0.30 0.16 -0.55 8.46 8.62 2dunA17 ARG 41 HA 0.11 0.11 0.68 -0.75 4.34 4.49 2dunA17 ARG 41 HB2 0.10 -0.00 0.01 -0.04 1.90 1.97 2dunA17 ARG 41 HB3 0.14 0.20 0.26 -0.04 1.80 2.37 2dunA17 ARG 41 HG2 0.10 -0.02 -0.39 -0.04 1.67 1.31 2dunA17 ARG 41 HG3 0.07 0.02 -0.08 -0.04 1.67 1.64 2dunA17 ARG 41 HD2 0.09 0.08 -0.07 -0.04 3.22 3.28 2dunA17 ARG 41 HD3 0.09 -0.10 -0.13 -0.04 3.22 3.05 2dunA17 VAL 42 H 0.10 0.22 0.19 -0.55 8.24 8.20 2dunA17 VAL 42 HA 0.11 0.28 0.95 -0.75 4.13 4.72 2dunA17 VAL 42 HB 0.06 -0.01 0.16 -0.04 2.12 2.29 2dunA17 VAL 42 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.88 2dunA17 VAL 42 HG23 0.09 -0.01 -0.08 -0.04 0.95 0.91 2dunA17 LEU 43 H 0.13 0.41 0.23 -0.55 8.37 8.59 2dunA17 LEU 43 HA 0.09 0.07 0.60 -0.75 4.35 4.36 2dunA17 LEU 43 HB2 0.25 0.03 0.03 -0.04 1.64 1.91 2dunA17 LEU 43 HB3 0.14 -0.04 0.10 -0.04 1.64 1.80 2dunA17 LEU 43 HG 0.13 0.07 -0.12 -0.04 1.64 1.68 2dunA17 LEU 43 HD13 0.12 -0.03 -0.14 -0.04 0.93 0.83 2dunA17 LEU 43 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.85 2dunA17 ASP 44 H 0.09 0.07 0.19 -0.55 8.40 8.20 2dunA17 ASP 44 HA 0.07 0.16 0.63 -0.75 4.63 4.73 2dunA17 ASP 44 HB2 0.06 0.01 -0.00 -0.04 2.71 2.73 2dunA17 ASP 44 HB3 0.05 0.05 0.09 -0.04 2.70 2.85 2dunA17 ALA 45 H 0.11 -0.00 0.08 -0.55 8.40 8.04 2dunA17 ALA 45 HA 0.19 0.27 0.88 -0.75 4.34 4.92 2dunA17 ALA 45 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 2dunA17 CYS 46 H 0.06 0.16 0.07 -0.55 8.50 8.23 2dunA17 CYS 46 HA -0.38 0.09 0.47 -0.75 4.58 4.00 2dunA17 CYS 46 HB2 -0.10 -0.03 0.18 -0.04 2.97 2.99 2dunA17 CYS 46 HB3 -0.21 0.07 0.07 -0.04 2.97 2.86 2dunA17 SER 47 H -0.03 0.31 0.27 -0.55 8.46 8.47 2dunA17 SER 47 HA -0.03 0.22 0.79 -0.75 4.49 4.71 2dunA17 SER 47 HB2 0.02 0.03 -0.02 -0.04 3.95 3.94 2dunA17 SER 47 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 2dunA17 SER 48 H -0.02 0.17 0.13 -0.55 8.46 8.19 2dunA17 SER 48 HA -0.04 0.21 0.31 -0.75 4.49 4.22 2dunA17 SER 48 HB2 -0.02 -0.01 0.12 -0.04 3.95 3.99 2dunA17 SER 48 HB3 -0.02 0.02 0.12 -0.04 3.93 4.00 2dunA17 GLU 49 H 0.01 -0.11 -0.65 -0.55 8.60 7.29 2dunA17 GLU 49 HA 0.02 0.12 0.33 -0.75 4.29 4.00 2dunA17 GLU 49 HB2 0.04 -0.10 -0.02 -0.04 2.09 1.98 2dunA17 GLU 49 HB3 0.06 0.00 -0.12 -0.04 1.99 1.90 2dunA17 GLU 49 HG2 0.03 -0.06 -0.04 -0.04 2.34 2.23 2dunA17 GLU 49 HG3 0.04 0.02 -0.04 -0.04 2.34 2.32 2dunA17 ALA 50 H 0.01 0.23 -0.27 -0.55 8.40 7.83 2dunA17 ALA 50 HA 0.10 -0.03 0.20 -0.75 4.34 3.86 2dunA17 ALA 50 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 2dunA17 THR 51 H 0.10 0.32 0.51 -0.55 8.28 8.66 2dunA17 THR 51 HA -0.12 0.17 0.74 -0.75 4.39 4.43 2dunA17 THR 51 HB -0.29 -0.04 0.13 -0.04 4.32 4.08 2dunA17 THR 51 HG23 0.03 0.04 0.10 -0.04 1.22 1.35 2dunA17 HIS 52 H 0.12 0.52 0.26 -0.55 8.41 8.77 2dunA17 HIS 52 HA -0.27 0.24 0.93 -0.75 4.63 4.78 2dunA17 HIS 52 HB2 -0.37 -0.09 -0.05 -0.04 3.26 2.71 2dunA17 HIS 52 HB3 -1.06 -0.00 -0.02 -0.04 3.20 2.07 2dunA17 HIS 52 HD2 -0.51 -0.04 -0.06 -0.04 6.97 6.32 2dunA17 HIS 52 HE1 0.06 0.06 0.01 -0.04 7.75 7.83 2dunA17 VAL 53 H -0.18 0.77 0.27 -0.55 8.24 8.54 2dunA17 VAL 53 HA 0.06 0.29 1.06 -0.75 4.13 4.78 2dunA17 VAL 53 HB -0.01 -0.08 -0.06 -0.04 2.12 1.93 2dunA17 VAL 53 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2dunA17 VAL 53 HG23 0.17 0.00 -0.31 -0.04 0.95 0.77 2dunA17 VAL 54 H -0.05 0.41 0.19 -0.55 8.24 8.24 2dunA17 VAL 54 HA -0.06 0.14 0.69 -0.75 4.13 4.14 2dunA17 VAL 54 HB -0.04 0.02 0.03 -0.04 2.12 2.09 2dunA17 VAL 54 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 2dunA17 VAL 54 HG23 0.09 0.02 -0.25 -0.04 0.95 0.78 2dunA17 MET 55 H -0.08 0.27 0.13 -0.55 8.47 8.24 2dunA17 MET 55 HA -0.18 0.15 0.78 -0.75 4.52 4.51 2dunA17 MET 55 HB2 -0.15 0.22 0.07 -0.04 2.15 2.24 2dunA17 MET 55 HB3 -0.17 -0.08 -0.08 -0.04 2.03 1.66 2dunA17 MET 55 HG2 -0.46 0.07 0.02 -0.04 2.63 2.22 2dunA17 MET 55 HG3 -0.41 0.02 -0.34 -0.04 2.56 1.78 2dunA17 MET 55 HE3 -0.36 0.02 -0.07 -0.04 2.10 1.65 2dunA17 GLU 56 H -0.10 0.27 0.12 -0.55 8.60 8.34 2dunA17 GLU 56 HA -0.04 0.07 1.03 -0.75 4.29 4.60 2dunA17 GLU 56 HB2 -0.04 0.01 0.03 -0.04 2.09 2.05 2dunA17 GLU 56 HB3 -0.05 0.04 0.07 -0.04 1.99 2.01 2dunA17 GLU 56 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.31 2dunA17 GLU 56 HG3 -0.02 -0.05 0.10 -0.04 2.34 2.33 2dunA17 GLU 57 H -0.03 0.15 0.18 -0.55 8.60 8.36 2dunA17 GLU 57 HA -0.02 0.05 0.32 -0.75 4.29 3.88 2dunA17 GLU 57 HB2 -0.04 0.06 -0.28 -0.04 2.09 1.78 2dunA17 GLU 57 HB3 -0.03 0.02 0.26 -0.04 1.99 2.20 2dunA17 GLU 57 HG2 -0.02 0.04 0.07 -0.04 2.34 2.38 2dunA17 GLU 57 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.25 2dunA17 THR 58 H -0.04 0.07 -0.44 -0.55 8.28 7.32 2dunA17 THR 58 HA -0.03 0.16 0.90 -0.75 4.39 4.66 2dunA17 THR 58 HB -0.08 0.03 -0.18 -0.04 4.32 4.06 2dunA17 THR 58 HG23 -0.06 0.04 -0.19 -0.04 1.22 0.97 2dunA17 SER 59 H -0.01 0.17 0.11 -0.55 8.46 8.18 2dunA17 SER 59 HA -0.00 0.15 0.47 -0.75 4.49 4.35 2dunA17 SER 59 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 2dunA17 SER 59 HB3 0.00 0.01 0.07 -0.04 3.93 3.98 2dunA17 ALA 60 H 0.00 0.23 0.15 -0.55 8.40 8.23 2dunA17 ALA 60 HA 0.01 0.11 0.23 -0.75 4.34 3.93 2dunA17 ALA 60 HB3 0.01 0.05 -0.03 -0.04 1.41 1.40 2dunA17 GLU 61 H 0.01 0.03 -0.49 -0.55 8.60 7.60 2dunA17 GLU 61 HA 0.02 0.11 0.42 -0.75 4.29 4.09 2dunA17 GLU 61 HB2 0.02 0.07 -0.02 -0.04 2.09 2.12 2dunA17 GLU 61 HB3 0.01 -0.00 -0.02 -0.04 1.99 1.94 2dunA17 GLU 61 HG2 0.01 -0.17 -0.05 -0.04 2.34 2.10 2dunA17 GLU 61 HG3 0.02 0.07 -0.22 -0.04 2.34 2.17 2dunA17 GLU 62 H 0.02 0.08 -0.26 -0.55 8.60 7.89 2dunA17 GLU 62 HA 0.06 0.07 0.37 -0.75 4.29 4.03 2dunA17 GLU 62 HB2 0.01 0.09 0.17 -0.04 2.09 2.32 2dunA17 GLU 62 HB3 0.03 0.04 -0.02 -0.04 1.99 1.99 2dunA17 GLU 62 HG2 0.02 -0.04 0.06 -0.04 2.34 2.34 2dunA17 GLU 62 HG3 0.01 -0.05 0.11 -0.04 2.34 2.37 2dunA17 ALA 63 H 0.03 0.48 -0.33 -0.55 8.40 8.03 2dunA17 ALA 63 HA 0.10 0.02 0.35 -0.75 4.34 4.06 2dunA17 ALA 63 HB3 0.02 0.08 0.01 -0.04 1.41 1.48 2dunA17 VAL 64 H 0.06 0.35 -0.15 -0.55 8.24 7.96 2dunA17 VAL 64 HA 0.08 0.08 0.42 -0.75 4.13 3.95 2dunA17 VAL 64 HB 0.04 0.03 0.10 -0.04 2.12 2.25 2dunA17 VAL 64 HG13 0.02 -0.01 0.08 -0.04 0.97 1.02 2dunA17 VAL 64 HG23 0.03 0.05 0.23 -0.04 0.95 1.22 2dunA17 SER 65 H 0.10 0.28 -0.62 -0.55 8.46 7.68 2dunA17 SER 65 HA 0.04 0.09 0.63 -0.75 4.49 4.50 2dunA17 SER 65 HB2 0.05 0.12 0.09 -0.04 3.95 4.17 2dunA17 SER 65 HB3 0.09 0.04 0.06 -0.04 3.93 4.08 2dunA17 TRP 66 H 0.28 0.51 -0.01 -0.55 7.97 8.21 2dunA17 TRP 66 HA 0.00 0.04 0.54 -0.75 4.62 4.45 2dunA17 TRP 66 HB2 0.01 -0.06 0.10 -0.04 3.23 3.24 2dunA17 TRP 66 HB3 0.01 0.09 0.17 -0.04 3.23 3.45 2dunA17 TRP 66 HD1 0.02 -0.03 0.04 -0.04 7.22 7.20 2dunA17 TRP 66 HE1 0.06 -0.04 -0.00 -0.04 10.20 10.18 2dunA17 TRP 66 HE3 0.01 0.13 -0.25 -0.04 7.59 7.43 2dunA17 TRP 66 HZ2 0.27 -0.04 -0.05 -0.04 7.44 7.58 2dunA17 TRP 66 HZ3 0.01 0.03 -0.14 -0.04 7.13 6.99 2dunA17 TRP 66 HH2 0.17 0.03 -0.13 -0.04 7.19 7.22 2dunA17 GLN 67 H 0.22 0.43 -0.24 -0.55 8.47 8.34 2dunA17 GLN 67 HA -0.46 0.09 0.56 -0.75 4.36 3.80 2dunA17 GLN 67 HB2 0.02 0.01 0.04 -0.04 2.15 2.18 2dunA17 GLN 67 HB3 0.31 -0.01 0.02 -0.04 2.02 2.30 2dunA17 GLN 67 HG2 0.10 -0.05 -0.01 -0.04 2.40 2.40 2dunA17 GLN 67 HG3 0.09 0.02 0.07 -0.04 2.39 2.53 2dunA17 GLN 67 HE21 0.01 0.05 -0.02 -0.04 6.97 6.97 2dunA17 GLN 67 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 2dunA17 GLU 68 H -0.04 0.19 -0.43 -0.55 8.60 7.78 2dunA17 GLU 68 HA -0.07 0.06 0.38 -0.75 4.29 3.91 2dunA17 GLU 68 HB2 -0.03 0.16 0.21 -0.04 2.09 2.39 2dunA17 GLU 68 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.85 2dunA17 GLU 68 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.30 2dunA17 GLU 68 HG3 -0.00 0.32 0.18 -0.04 2.34 2.80 2dunA17 ARG 69 H -0.14 0.30 -0.16 -0.55 8.46 7.90 2dunA17 ARG 69 HA -0.11 0.02 0.29 -0.75 4.34 3.78 2dunA17 ARG 69 HB2 -0.31 0.10 0.00 -0.04 1.90 1.65 2dunA17 ARG 69 HB3 -0.16 -0.01 0.00 -0.04 1.80 1.59 2dunA17 ARG 69 HG2 -0.09 0.04 0.11 -0.04 1.67 1.68 2dunA17 ARG 69 HG3 -0.12 -0.00 0.06 -0.04 1.67 1.56 2dunA17 ARG 69 HD2 -0.07 -0.01 0.02 -0.04 3.22 3.13 2dunA17 ARG 69 HD3 -0.07 -0.00 0.04 -0.04 3.22 3.15 2dunA17 ARG 70 H -0.29 0.16 -0.84 -0.55 8.46 6.94 2dunA17 ARG 70 HA -0.19 0.04 0.44 -0.75 4.34 3.87 2dunA17 ARG 70 HB2 -0.26 0.24 0.19 -0.04 1.90 2.02 2dunA17 ARG 70 HB3 -0.21 0.00 -0.02 -0.04 1.80 1.53 2dunA17 ARG 70 HG2 -0.35 -0.04 -0.02 -0.04 1.67 1.21 2dunA17 ARG 70 HG3 -0.64 0.04 0.02 -0.04 1.67 1.05 2dunA17 ARG 70 HD2 -0.63 -0.07 -0.02 -0.04 3.22 2.46 2dunA17 ARG 70 HD3 -0.48 0.03 0.02 -0.04 3.22 2.74 2dunA17 MET 71 H -0.14 0.42 0.14 -0.55 8.47 8.35 2dunA17 MET 71 HA -0.08 0.03 0.32 -0.75 4.52 4.04 2dunA17 MET 71 HB2 -0.07 0.04 0.16 -0.04 2.15 2.23 2dunA17 MET 71 HB3 -0.05 -0.03 0.02 -0.04 2.03 1.93 2dunA17 MET 71 HG2 -0.07 -0.01 0.05 -0.04 2.63 2.56 2dunA17 MET 71 HG3 -0.05 -0.04 0.02 -0.04 2.56 2.45 2dunA17 MET 71 HE3 -0.05 0.03 -0.13 -0.04 2.10 1.91 2dunA17 ALA 72 H -0.09 0.30 -1.07 -0.55 8.40 6.99 2dunA17 ALA 72 HA -0.05 0.03 0.51 -0.75 4.34 4.07 2dunA17 ALA 72 HB3 -0.06 -0.00 -0.03 -0.04 1.41 1.27 2dunA17 ALA 73 H -0.08 0.48 0.08 -0.55 8.40 8.33 2dunA17 ALA 73 HA -0.05 0.14 0.86 -0.75 4.34 4.54 2dunA17 ALA 73 HB3 -0.06 -0.05 0.12 -0.04 1.41 1.38 2dunA17 ALA 74 H -0.07 0.18 -0.36 -0.55 8.40 7.62 2dunA17 ALA 74 HA -0.06 0.05 0.62 -0.75 4.34 4.19 2dunA17 ALA 74 HB3 -0.07 0.00 -0.15 -0.04 1.41 1.15 2dunA17 PRO 75 HA -0.03 0.09 0.41 -0.51 4.44 4.40 2dunA17 PRO 75 HB2 -0.02 0.09 0.01 -0.04 2.28 2.32 2dunA17 PRO 75 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 2dunA17 PRO 75 HG2 -0.03 -0.02 0.01 -0.04 2.03 1.94 2dunA17 PRO 75 HG3 -0.03 -0.01 0.07 -0.04 2.03 2.02 2dunA17 PRO 75 HD2 -0.05 0.06 0.17 -0.04 3.68 3.82 2dunA17 PRO 75 HD3 -0.04 0.17 0.21 -0.04 3.65 3.95 2dunA17 PRO 76 HA -0.02 0.10 0.47 -0.51 4.44 4.48 2dunA17 PRO 76 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 2dunA17 PRO 76 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 2dunA17 PRO 76 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 2dunA17 PRO 76 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 2dunA17 PRO 76 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 2dunA17 PRO 76 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 2dunA17 GLY 77 H -0.02 0.18 0.15 -0.55 8.43 8.19 2dunA17 GLY 77 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2dunA17 GLY 77 HA3 -0.01 0.11 0.58 -0.51 4.01 4.17 2dunA17 CYS 78 H -0.02 0.20 -0.72 -0.55 8.50 7.40 2dunA17 CYS 78 HA -0.02 -0.04 0.36 -0.75 4.58 4.13 2dunA17 CYS 78 HB2 -0.03 0.02 -0.06 -0.04 2.97 2.85 2dunA17 CYS 78 HB3 -0.04 0.05 -0.07 -0.04 2.97 2.86 2dunA17 THR 79 H -0.03 0.07 0.17 -0.55 8.28 7.94 2dunA17 THR 79 HA -0.03 0.12 0.65 -0.75 4.39 4.38 2dunA17 THR 79 HB -0.03 0.06 0.08 -0.04 4.32 4.39 2dunA17 THR 79 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.12 2dunA17 PRO 80 HA -0.05 0.06 0.41 -0.51 4.44 4.35 2dunA17 PRO 80 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.25 2dunA17 PRO 80 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 2dunA17 PRO 80 HG2 -0.04 0.01 0.09 -0.04 2.03 2.05 2dunA17 PRO 80 HG3 -0.03 -0.01 0.08 -0.04 2.03 2.03 2dunA17 PRO 80 HD2 -0.03 0.04 0.22 -0.04 3.68 3.87 2dunA17 PRO 80 HD3 -0.03 0.19 0.22 -0.04 3.65 3.99 2dunA17 PRO 81 HA -0.06 0.33 0.38 -0.51 4.44 4.58 2dunA17 PRO 81 HB2 0.05 -0.09 -0.24 -0.04 2.28 1.96 2dunA17 PRO 81 HB3 -0.02 0.12 -0.02 -0.04 2.02 2.06 2dunA17 PRO 81 HG2 0.05 -0.07 -0.00 -0.04 2.03 1.96 2dunA17 PRO 81 HG3 -0.04 -0.00 -0.00 -0.04 2.03 1.94 2dunA17 PRO 81 HD2 -0.05 0.01 0.19 -0.04 3.68 3.80 2dunA17 PRO 81 HD3 -0.07 0.22 0.16 -0.04 3.65 3.93 2dunA17 ALA 82 H -0.13 0.28 -0.11 -0.55 8.40 7.89 2dunA17 ALA 82 HA -0.09 0.10 0.73 -0.75 4.34 4.33 2dunA17 ALA 82 HB3 -0.25 0.04 0.19 -0.04 1.41 1.35 2dunA17 LEU 83 H -0.03 0.22 0.13 -0.55 8.37 8.15 2dunA17 LEU 83 HA -0.04 0.02 0.48 -0.75 4.35 4.05 2dunA17 LEU 83 HB2 -0.00 -0.05 0.14 -0.04 1.64 1.69 2dunA17 LEU 83 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 2dunA17 LEU 83 HG 0.04 0.07 0.08 -0.04 1.64 1.78 2dunA17 LEU 83 HD13 0.11 0.05 -0.24 -0.04 0.93 0.81 2dunA17 LEU 83 HD23 0.19 -0.01 -0.20 -0.04 0.89 0.82 2dunA17 LEU 84 H -0.12 0.33 0.31 -0.55 8.37 8.34 2dunA17 LEU 84 HA -0.06 0.48 0.86 -0.75 4.35 4.87 2dunA17 LEU 84 HB2 -0.33 0.07 0.06 -0.04 1.64 1.41 2dunA17 LEU 84 HB3 -0.29 -0.19 0.17 -0.04 1.64 1.29 2dunA17 LEU 84 HG -0.35 0.17 -0.37 -0.04 1.64 1.05 2dunA17 LEU 84 HD13 -1.34 -0.03 -0.07 -0.04 0.93 -0.55 2dunA17 LEU 84 HD23 -0.20 0.00 -0.22 -0.04 0.89 0.43 2dunA17 ASP 85 H 0.05 0.14 0.29 -0.55 8.40 8.32 2dunA17 ASP 85 HA -0.01 0.46 1.12 -0.75 4.63 5.45 2dunA17 ASP 85 HB2 0.04 0.16 0.13 -0.04 2.71 2.99 2dunA17 ASP 85 HB3 0.13 0.04 0.18 -0.04 2.70 3.00 2dunA17 ILE 86 H 0.01 0.36 0.13 -0.55 8.25 8.20 2dunA17 ILE 86 HA 0.04 0.06 0.30 -0.75 4.18 3.83 2dunA17 ILE 86 HB -0.01 0.01 0.05 -0.04 1.89 1.90 2dunA17 ILE 86 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.45 2dunA17 ILE 86 HG13 0.01 -0.06 -0.11 -0.04 1.21 1.01 2dunA17 ILE 86 HG23 0.01 0.02 -0.00 -0.04 0.93 0.92 2dunA17 ILE 86 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 2dunA17 SER 87 H 0.08 0.07 -0.39 -0.55 8.46 7.67 2dunA17 SER 87 HA 0.07 0.05 0.28 -0.75 4.49 4.13 2dunA17 SER 87 HB2 0.11 -0.02 0.05 -0.04 3.95 4.05 2dunA17 SER 87 HB3 0.31 0.03 -0.08 -0.04 3.93 4.15 2dunA17 TRP 88 H 0.17 0.48 -0.36 -0.55 7.97 7.71 2dunA17 TRP 88 HA -0.34 0.07 0.38 -0.75 4.62 3.98 2dunA17 TRP 88 HB2 -1.20 -0.09 0.09 -0.04 3.23 1.99 2dunA17 TRP 88 HB3 -0.32 0.04 0.10 -0.04 3.23 3.01 2dunA17 TRP 88 HD1 -0.54 -0.08 -0.17 -0.04 7.22 6.39 2dunA17 TRP 88 HE1 -0.08 0.50 -0.10 -0.04 10.20 10.48 2dunA17 TRP 88 HE3 -0.20 -0.12 -0.19 -0.04 7.59 7.04 2dunA17 TRP 88 HZ2 -0.44 0.08 -0.13 -0.04 7.44 6.91 2dunA17 TRP 88 HZ3 -0.25 -0.03 -0.19 -0.04 7.13 6.62 2dunA17 TRP 88 HH2 -0.42 0.01 -0.16 -0.04 7.19 6.58 2dunA17 LEU 89 H 0.29 0.17 -0.07 -0.55 8.37 8.21 2dunA17 LEU 89 HA -0.55 0.07 0.27 -0.75 4.35 3.39 2dunA17 LEU 89 HB2 0.19 -0.01 0.03 -0.04 1.64 1.80 2dunA17 LEU 89 HB3 0.01 -0.02 0.11 -0.04 1.64 1.70 2dunA17 LEU 89 HG -0.12 0.01 -0.22 -0.04 1.64 1.27 2dunA17 LEU 89 HD13 -0.12 0.01 -0.11 -0.04 0.93 0.67 2dunA17 LEU 89 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 2dunA17 THR 90 H -0.06 0.50 -0.11 -0.55 8.28 8.07 2dunA17 THR 90 HA -0.07 0.01 0.32 -0.75 4.39 3.90 2dunA17 THR 90 HB -0.03 0.01 -0.04 -0.04 4.32 4.22 2dunA17 THR 90 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 2dunA17 GLU 91 H -0.13 0.43 -0.29 -0.55 8.60 8.07 2dunA17 GLU 91 HA -0.09 -0.02 0.39 -0.75 4.29 3.81 2dunA17 GLU 91 HB2 -0.17 0.17 0.22 -0.04 2.09 2.27 2dunA17 GLU 91 HB3 -0.11 -0.04 0.02 -0.04 1.99 1.82 2dunA17 GLU 91 HG2 -0.00 -0.05 0.09 -0.04 2.34 2.34 2dunA17 GLU 91 HG3 0.08 -0.07 0.02 -0.04 2.34 2.33 2dunA17 SER 92 H -0.51 0.51 -0.27 -0.55 8.46 7.64 2dunA17 SER 92 HA -0.33 0.23 0.57 -0.75 4.49 4.21 2dunA17 SER 92 HB2 -1.04 0.05 0.03 -0.04 3.95 2.95 2dunA17 SER 92 HB3 -0.79 -0.04 -0.15 -0.04 3.93 2.90 2dunA17 LEU 93 H -0.25 0.59 -0.05 -0.55 8.37 8.11 2dunA17 LEU 93 HA 0.14 0.08 0.41 -0.75 4.35 4.22 2dunA17 LEU 93 HB2 -0.05 0.04 0.14 -0.04 1.64 1.73 2dunA17 LEU 93 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 2dunA17 LEU 93 HG -0.23 0.16 -0.15 -0.04 1.64 1.39 2dunA17 LEU 93 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.69 2dunA17 LEU 93 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 2dunA17 GLY 94 H -0.06 0.68 0.04 -0.55 8.43 8.54 2dunA17 GLY 94 HA2 -0.00 0.03 0.39 -0.51 4.01 3.93 2dunA17 GLY 94 HA3 -0.02 -0.01 0.29 -0.51 4.01 3.75 2dunA17 ALA 95 H -0.04 0.18 -0.69 -0.55 8.40 7.30 2dunA17 ALA 95 HA -0.01 0.09 0.72 -0.75 4.34 4.39 2dunA17 ALA 95 HB3 -0.05 0.04 0.13 -0.04 1.41 1.49 2dunA17 GLY 96 H 0.05 0.21 -0.38 -0.55 8.43 7.77 2dunA17 GLY 96 HA2 0.08 0.01 0.36 -0.51 4.01 3.95 2dunA17 GLY 96 HA3 0.04 0.04 0.48 -0.51 4.01 4.07 2dunA17 GLN 97 H 0.03 0.05 -0.85 -0.55 8.47 7.15 2dunA17 GLN 97 HA -0.25 0.21 0.83 -0.75 4.36 4.40 2dunA17 GLN 97 HB2 -0.28 0.00 -0.02 -0.04 2.15 1.81 2dunA17 GLN 97 HB3 0.08 0.02 -0.15 -0.04 2.02 1.94 2dunA17 GLN 97 HG2 -0.03 0.05 -0.09 -0.04 2.40 2.29 2dunA17 GLN 97 HG3 -0.10 -0.04 -0.42 -0.04 2.39 1.79 2dunA17 GLN 97 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.80 2dunA17 GLN 97 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.56 2dunA17 PRO 98 HA -0.37 -0.03 0.38 -0.51 4.44 3.91 2dunA17 PRO 98 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.23 2dunA17 PRO 98 HB3 0.05 -0.02 0.01 -0.04 2.02 2.01 2dunA17 PRO 98 HG2 -0.40 0.02 0.08 -0.04 2.03 1.69 2dunA17 PRO 98 HG3 -0.48 0.02 0.04 -0.04 2.03 1.58 2dunA17 PRO 98 HD2 -1.46 0.09 0.14 -0.04 3.68 2.41 2dunA17 PRO 98 HD3 -1.23 0.19 0.10 -0.04 3.65 2.66 2dunA17 VAL 99 H -0.50 0.09 0.15 -0.55 8.24 7.44 2dunA17 VAL 99 HA -0.05 0.11 0.38 -0.75 4.13 3.82 2dunA17 VAL 99 HB 0.00 0.04 -0.02 -0.04 2.12 2.10 2dunA17 VAL 99 HG13 -0.14 0.02 -0.12 -0.04 0.97 0.70 2dunA17 VAL 99 HG23 -0.46 -0.03 -0.11 -0.04 0.95 0.31 2dunA17 PRO 100 HA 0.21 0.05 0.42 -0.51 4.44 4.61 2dunA17 PRO 100 HB2 0.11 0.08 -0.03 -0.04 2.28 2.39 2dunA17 PRO 100 HB3 0.09 0.04 0.08 -0.04 2.02 2.20 2dunA17 PRO 100 HG2 0.09 -0.02 0.07 -0.04 2.03 2.13 2dunA17 PRO 100 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 2dunA17 PRO 100 HD2 0.05 0.05 0.16 -0.04 3.68 3.90 2dunA17 PRO 100 HD3 0.04 0.19 0.16 -0.04 3.65 4.00 2dunA17 VAL 101 H 0.24 0.13 0.15 -0.55 8.24 8.21 2dunA17 VAL 101 HA 0.41 -0.06 0.34 -0.75 4.13 4.07 2dunA17 VAL 101 HB 0.06 0.00 0.09 -0.04 2.12 2.23 2dunA17 VAL 101 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.85 2dunA17 VAL 101 HG23 -0.13 0.02 0.04 -0.04 0.95 0.84 2dunA17 GLU 102 H 0.54 0.02 0.19 -0.55 8.60 8.80 2dunA17 GLU 102 HA 0.06 0.30 0.90 -0.75 4.29 4.80 2dunA17 GLU 102 HB2 -0.05 -0.04 0.17 -0.04 2.09 2.13 2dunA17 GLU 102 HB3 -0.00 0.22 0.01 -0.04 1.99 2.18 2dunA17 GLU 102 HG2 -0.71 -0.11 -0.05 -0.04 2.34 1.44 2dunA17 GLU 102 HG3 -0.23 -0.28 -0.06 -0.04 2.34 1.72 2dunA17 CYS 103 H -0.02 0.20 0.17 -0.55 8.50 8.29 2dunA17 CYS 103 HA 0.01 0.15 0.45 -0.75 4.58 4.43 2dunA17 CYS 103 HB2 -0.01 0.03 0.17 -0.04 2.97 3.13 2dunA17 CYS 103 HB3 -0.02 -0.04 0.12 -0.04 2.97 2.99 2dunA17 ARG 104 H -0.08 0.07 -0.01 -0.55 8.46 7.89 2dunA17 ARG 104 HA -0.02 0.12 0.36 -0.75 4.34 4.05 2dunA17 ARG 104 HB2 -0.18 -0.03 -0.01 -0.04 1.90 1.64 2dunA17 ARG 104 HB3 -0.04 0.02 0.05 -0.04 1.80 1.78 2dunA17 ARG 104 HG2 -0.04 0.04 0.05 -0.04 1.67 1.68 2dunA17 ARG 104 HG3 -0.08 -0.04 0.08 -0.04 1.67 1.59 2dunA17 ARG 104 HD2 -0.05 -0.00 0.00 -0.04 3.22 3.13 2dunA17 ARG 104 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 2dunA17 HIS 105 H -0.06 -0.04 -0.76 -0.55 8.41 7.01 2dunA17 HIS 105 HA 0.04 -0.08 0.52 -0.75 4.63 4.36 2dunA17 HIS 105 HB2 0.05 0.15 0.18 -0.04 3.26 3.61 2dunA17 HIS 105 HB3 -0.00 0.03 0.07 -0.04 3.20 3.25 2dunA17 HIS 105 HD2 0.13 -0.07 -0.09 -0.04 6.97 6.89 2dunA17 HIS 105 HE1 0.18 0.14 -0.11 -0.04 7.75 7.92 2dunA17 ARG 106 H 0.07 0.31 -0.03 -0.55 8.46 8.26 2dunA17 ARG 106 HA 0.01 0.14 0.46 -0.75 4.34 4.19 2dunA17 ARG 106 HB2 0.01 0.08 0.19 -0.04 1.90 2.14 2dunA17 ARG 106 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.72 2dunA17 ARG 106 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 2dunA17 ARG 106 HG3 0.03 0.13 0.06 -0.04 1.67 1.85 2dunA17 ARG 106 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.08 2dunA17 ARG 106 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 2dunA17 LEU 107 H -0.00 0.29 0.14 -0.55 8.37 8.25 2dunA17 LEU 107 HA 0.01 0.13 0.91 -0.75 4.35 4.64 2dunA17 LEU 107 HB2 0.00 -0.06 0.13 -0.04 1.64 1.67 2dunA17 LEU 107 HB3 0.00 -0.11 0.02 -0.04 1.64 1.51 2dunA17 LEU 107 HG -0.00 0.33 -0.26 -0.04 1.64 1.67 2dunA17 LEU 107 HD13 -0.05 -0.04 -0.23 -0.04 0.93 0.56 2dunA17 LEU 107 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 2dunA17 GLU 108 H 0.01 0.33 0.07 -0.55 8.60 8.46 2dunA17 GLU 108 HA 0.01 0.18 0.78 -0.75 4.29 4.51 2dunA17 GLU 108 HB2 0.01 -0.01 -0.26 -0.04 2.09 1.79 2dunA17 GLU 108 HB3 0.01 0.01 -0.11 -0.04 1.99 1.86 2dunA17 GLU 108 HG2 0.01 0.07 0.11 -0.04 2.34 2.49 2dunA17 GLU 108 HG3 0.01 0.02 0.12 -0.04 2.34 2.45 2dunA17 VAL 109 H 0.01 0.19 0.10 -0.55 8.24 8.00 2dunA17 VAL 109 HA 0.01 0.23 0.85 -0.75 4.13 4.46 2dunA17 VAL 109 HB 0.01 -0.13 -0.21 -0.04 2.12 1.75 2dunA17 VAL 109 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 2dunA17 VAL 109 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 2dunA17 ALA 110 H 0.00 0.17 -0.04 -0.55 8.40 7.99 2dunA17 ALA 110 HA 0.00 0.00 0.44 -0.75 4.34 4.03 2dunA17 ALA 110 HB3 0.00 0.03 -0.07 -0.04 1.41 1.33 2dunA17 GLY 111 H 0.00 0.11 0.09 -0.55 8.43 8.09 2dunA17 GLY 111 HA2 0.00 0.03 0.38 -0.51 4.01 3.91 2dunA17 GLY 111 HA3 0.00 0.07 0.45 -0.51 4.01 4.02 2dunA17 PRO 112 HA 0.00 0.06 0.35 -0.51 4.44 4.35 2dunA17 PRO 112 HB2 0.00 0.13 0.02 -0.04 2.28 2.40 2dunA17 PRO 112 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 2dunA17 PRO 112 HG2 0.00 0.08 -0.08 -0.04 2.03 1.99 2dunA17 PRO 112 HG3 0.00 0.02 -0.01 -0.04 2.03 2.01 2dunA17 PRO 112 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 2dunA17 PRO 112 HD3 0.00 -0.01 0.04 -0.04 3.65 3.64 2dunA17 ARG 113 H 0.00 0.06 0.14 -0.55 8.46 8.11 2dunA17 ARG 113 HA 0.00 0.21 0.81 -0.75 4.34 4.61 2dunA17 ARG 113 HB2 0.00 -0.07 0.09 -0.04 1.90 1.88 2dunA17 ARG 113 HB3 0.00 0.05 -0.08 -0.04 1.80 1.73 2dunA17 ARG 113 HG2 0.00 0.00 -0.09 -0.04 1.67 1.54 2dunA17 ARG 113 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.59 2dunA17 ARG 113 HD2 0.00 0.03 0.05 -0.04 3.22 3.26 2dunA17 ARG 113 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 2dunA17 LYS 114 H 0.00 0.28 0.13 -0.55 8.42 8.28 2dunA17 LYS 114 HA 0.00 0.11 0.83 -0.75 4.32 4.51 2dunA17 LYS 114 HB2 0.00 0.01 -0.22 -0.04 1.87 1.63 2dunA17 LYS 114 HB3 0.00 0.03 -0.00 -0.04 1.79 1.78 2dunA17 LYS 114 HG2 0.00 0.01 -0.06 -0.04 1.46 1.38 2dunA17 LYS 114 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 2dunA17 LYS 114 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2dunA17 LYS 114 HD3 0.00 0.00 -0.08 -0.04 1.68 1.57 2dunA17 LYS 114 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2dunA17 LYS 114 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 2dunA17 GLY 115 H 0.00 0.09 0.10 -0.55 8.43 8.08 2dunA17 GLY 115 HA2 0.00 0.01 0.39 -0.51 4.01 3.90 2dunA17 GLY 115 HA3 0.00 0.09 0.55 -0.51 4.01 4.14 2dunA17 PRO 116 HA 0.00 0.08 0.33 -0.51 4.44 4.34 2dunA17 PRO 116 HB2 0.00 0.10 0.07 -0.04 2.28 2.42 2dunA17 PRO 116 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 2dunA17 PRO 116 HG2 0.00 0.05 -0.07 -0.04 2.03 1.98 2dunA17 PRO 116 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 2dunA17 PRO 116 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 2dunA17 PRO 116 HD3 0.00 0.03 0.11 -0.04 3.65 3.75 2dunA17 LEU 117 H 0.01 0.13 0.15 -0.55 8.37 8.10 2dunA17 LEU 117 HA 0.01 0.21 0.92 -0.75 4.35 4.73 2dunA17 LEU 117 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 2dunA17 LEU 117 HB3 0.01 0.05 -0.05 -0.04 1.64 1.60 2dunA17 LEU 117 HG 0.01 -0.08 0.03 -0.04 1.64 1.56 2dunA17 LEU 117 HD13 0.02 0.04 -0.38 -0.04 0.93 0.57 2dunA17 LEU 117 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2dunA17 SER 118 H 0.02 0.14 0.13 -0.55 8.46 8.20 2dunA17 SER 118 HA 0.02 0.17 0.66 -0.75 4.49 4.58 2dunA17 SER 118 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 2dunA17 SER 118 HB3 0.03 0.06 -0.09 -0.04 3.93 3.89 2dunA17 PRO 119 HA 0.04 0.05 0.39 -0.51 4.44 4.40 2dunA17 PRO 119 HB2 0.03 0.01 0.15 -0.04 2.28 2.43 2dunA17 PRO 119 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2dunA17 PRO 119 HG2 0.03 0.03 0.16 -0.04 2.03 2.21 2dunA17 PRO 119 HG3 0.01 0.03 0.11 -0.04 2.03 2.15 2dunA17 PRO 119 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 2dunA17 PRO 119 HD3 0.01 0.19 0.23 -0.04 3.65 4.05 2dunA17 ALA 120 H 0.09 0.32 0.20 -0.55 8.40 8.46 2dunA17 ALA 120 HA 0.14 0.18 0.91 -0.75 4.34 4.81 2dunA17 ALA 120 HB3 0.06 -0.01 0.02 -0.04 1.41 1.45 2dunA17 TRP 121 H 0.47 0.16 -0.02 -0.55 7.97 8.03 2dunA17 TRP 121 HA 0.01 0.22 0.91 -0.75 4.62 5.00 2dunA17 TRP 121 HB2 0.01 0.02 0.11 -0.04 3.23 3.32 2dunA17 TRP 121 HB3 0.01 -0.05 -0.05 -0.04 3.23 3.10 2dunA17 TRP 121 HD1 0.01 -0.02 -0.07 -0.04 7.22 7.10 2dunA17 TRP 121 HE1 0.02 -0.02 -0.13 -0.04 10.20 10.04 2dunA17 TRP 121 HE3 0.01 -0.04 0.02 -0.04 7.59 7.54 2dunA17 TRP 121 HZ2 0.02 -0.05 -0.08 -0.04 7.44 7.30 2dunA17 TRP 121 HZ3 0.02 -0.03 -0.01 -0.04 7.13 7.07 2dunA17 TRP 121 HH2 0.02 -0.07 -0.03 -0.04 7.19 7.07 2dunA17 MET 122 H -0.16 0.16 0.17 -0.55 8.47 8.09 2dunA17 MET 122 HA -0.54 0.21 0.97 -0.75 4.52 4.40 2dunA17 MET 122 HB2 -0.22 -0.02 0.12 -0.04 2.15 1.98 2dunA17 MET 122 HB3 -0.27 0.06 0.05 -0.04 2.03 1.84 2dunA17 MET 122 HG2 -0.15 0.06 -0.11 -0.04 2.63 2.39 2dunA17 MET 122 HG3 -0.09 -0.05 -0.18 -0.04 2.56 2.19 2dunA17 MET 122 HE3 -0.11 0.01 -0.00 -0.04 2.10 1.96 2dunA17 PRO 123 HA -0.90 0.10 0.38 -0.51 4.44 3.51 2dunA17 PRO 123 HB2 0.12 -0.20 0.07 -0.04 2.28 2.23 2dunA17 PRO 123 HB3 -0.07 0.07 0.09 -0.04 2.02 2.07 2dunA17 PRO 123 HG2 -0.21 0.01 -0.11 -0.04 2.03 1.68 2dunA17 PRO 123 HG3 -0.09 0.08 0.01 -0.04 2.03 1.99 2dunA17 PRO 123 HD2 -0.33 0.12 0.19 -0.04 3.68 3.62 2dunA17 PRO 123 HD3 -0.43 0.20 0.16 -0.04 3.65 3.54 2dunA17 ALA 124 H 0.02 0.05 0.17 -0.55 8.40 8.10 2dunA17 ALA 124 HA -0.04 0.28 0.86 -0.75 4.34 4.69 2dunA17 ALA 124 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 2dunA17 TYR 125 H 0.33 -0.00 0.08 -0.55 8.29 8.15 2dunA17 TYR 125 HA -0.03 0.21 0.59 -0.75 4.56 4.57 2dunA17 TYR 125 HB2 -0.02 0.07 0.18 -0.04 3.06 3.25 2dunA17 TYR 125 HB3 -0.01 -0.03 0.13 -0.04 2.98 3.02 2dunA17 TYR 125 HD2 -0.04 -0.08 0.04 -0.04 7.15 7.03 2dunA17 TYR 125 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 2dunA17 ALA 126 H -0.11 0.25 -1.14 -0.55 8.40 6.86 2dunA17 ALA 126 HA -0.43 0.13 0.50 -0.75 4.34 3.78 2dunA17 ALA 126 HB3 -0.19 0.03 -0.01 -0.04 1.41 1.20 2dunA17 CYS 127 H -0.18 0.34 -0.79 -0.55 8.50 7.32 2dunA17 CYS 127 HA -0.09 0.14 0.80 -0.75 4.58 4.68 2dunA17 CYS 127 HB2 -0.05 0.01 -0.24 -0.04 2.97 2.65 2dunA17 CYS 127 HB3 -0.04 -0.00 -0.13 -0.04 2.97 2.76 2dunA17 SER 128 H -0.05 0.16 0.12 -0.55 8.46 8.14 2dunA17 SER 128 HA -0.04 0.13 0.82 -0.75 4.49 4.65 2dunA17 SER 128 HB2 -0.05 0.00 0.02 -0.04 3.95 3.89 2dunA17 SER 128 HB3 -0.03 0.01 0.08 -0.04 3.93 3.95 2dunA17 GLY 129 H -0.01 0.11 0.10 -0.55 8.43 8.09 2dunA17 GLY 129 HA2 -0.01 0.03 0.30 -0.51 4.01 3.83 2dunA17 GLY 129 HA3 -0.01 0.14 0.70 -0.51 4.01 4.33 2dunA17 PRO 130 HA 0.01 0.04 0.49 -0.51 4.44 4.48 2dunA17 PRO 130 HB2 0.01 0.11 -0.00 -0.04 2.28 2.35 2dunA17 PRO 130 HB3 0.01 0.02 0.14 -0.04 2.02 2.14 2dunA17 PRO 130 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 2dunA17 PRO 130 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2dunA17 PRO 130 HD2 -0.00 0.13 0.21 -0.04 3.68 3.98 2dunA17 PRO 130 HD3 -0.00 -0.03 0.24 -0.04 3.65 3.81 2dunA17 SER 131 H 0.01 0.09 0.19 -0.55 8.46 8.20 2dunA17 SER 131 HA 0.00 0.21 0.82 -0.75 4.49 4.77 2dunA17 SER 131 HB2 0.01 -0.03 0.00 -0.04 3.95 3.88 2dunA17 SER 131 HB3 0.00 -0.00 0.08 -0.04 3.93 3.97 2dunA17 SER 132 H 0.00 0.19 0.13 -0.55 8.46 8.24 2dunA17 SER 132 HA 0.00 0.14 0.88 -0.75 4.49 4.76 2dunA17 SER 132 HB2 0.00 0.04 0.02 -0.04 3.95 3.96 2dunA17 SER 132 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 2dunA17 GLY 133 H 0.00 0.20 0.06 -0.55 8.43 8.14 2dunA17 GLY 133 HA2 0.00 0.04 0.19 -0.51 4.01 3.73 2dunA17 GLY 133 HA3 0.00 0.19 0.49 -0.51 4.01 4.19