============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 15 1.040 -1.881 18.517 -14.114 -99.200 -91.000 TRP6 15 1.020 -2.868 20.660 -13.690 -99.200 -91.000 TYR 44 0.840 3.699 9.034 -10.174 -99.200 -91.000 HIS 66 0.900 -11.260 10.436 -23.985 -99.200 -91.000 HIS 83 0.900 -0.175 -8.314 -15.082 -99.200 -91.000 PHE 90 1.000 -13.147 -1.710 -10.706 -99.200 -91.000 HIS 98 0.900 -10.107 -9.969 -24.793 -99.200 -91.000 TRP 110 1.040 11.871 -10.625 -12.547 -99.200 -91.000 TRP6 110 1.020 10.787 -8.920 -11.264 -99.200 -91.000 HIS 123 0.900 -8.465 -9.605 -6.104 -99.200 -91.000 TYR 129 0.840 -12.921 -11.183 -18.952 -99.200 -91.000 HIS 142 0.900 3.614 -29.953 -18.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dc2A11 MET 1 HA -0.00 -0.04 0.13 -0.75 4.52 3.86 1dc2A11 MET 1 HB2 -0.00 0.00 0.04 -0.04 2.15 2.15 1dc2A11 MET 1 HB3 -0.00 0.01 -0.06 -0.04 2.03 1.93 1dc2A11 MET 1 HG2 -0.00 -0.04 0.05 -0.04 2.63 2.60 1dc2A11 MET 1 HG3 -0.00 0.02 0.02 -0.04 2.56 2.56 1dc2A11 MET 1 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 1dc2A11 GLU 2 H -0.00 0.05 -0.07 -0.55 8.60 8.03 1dc2A11 GLU 2 HA -0.00 0.12 0.43 -0.75 4.29 4.08 1dc2A11 GLU 2 HB2 -0.00 0.11 -0.55 -0.04 2.09 1.60 1dc2A11 GLU 2 HB3 -0.00 -0.08 0.13 -0.04 1.99 2.00 1dc2A11 GLU 2 HG2 -0.00 0.05 0.08 -0.04 2.34 2.42 1dc2A11 GLU 2 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1dc2A11 PRO 3 HA -0.01 0.08 0.49 -0.51 4.44 4.50 1dc2A11 PRO 3 HB2 -0.01 -0.02 0.17 -0.04 2.28 2.39 1dc2A11 PRO 3 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 1dc2A11 PRO 3 HG2 -0.00 0.03 0.15 -0.04 2.03 2.16 1dc2A11 PRO 3 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1dc2A11 PRO 3 HD2 -0.00 0.16 0.06 -0.04 3.68 3.86 1dc2A11 PRO 3 HD3 -0.00 0.09 0.04 -0.04 3.65 3.74 1dc2A11 ALA 4 H -0.01 0.32 0.19 -0.55 8.40 8.37 1dc2A11 ALA 4 HA -0.01 0.13 0.65 -0.75 4.34 4.37 1dc2A11 ALA 4 HB3 -0.01 0.03 0.12 -0.04 1.41 1.52 1dc2A11 ALA 5 H -0.01 0.21 -0.43 -0.55 8.40 7.62 1dc2A11 ALA 5 HA -0.01 0.05 0.39 -0.75 4.34 4.01 1dc2A11 ALA 5 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1dc2A11 GLY 6 H -0.01 0.01 0.00 -0.55 8.43 7.89 1dc2A11 GLY 6 HA2 -0.01 -0.04 0.26 -0.51 4.01 3.72 1dc2A11 GLY 6 HA3 -0.01 0.12 0.57 -0.51 4.01 4.17 1dc2A11 SER 7 H -0.02 0.06 0.15 -0.55 8.46 8.11 1dc2A11 SER 7 HA -0.02 0.03 0.37 -0.75 4.49 4.12 1dc2A11 SER 7 HB2 -0.02 0.02 0.14 -0.04 3.95 4.04 1dc2A11 SER 7 HB3 -0.03 -0.02 0.01 -0.04 3.93 3.86 1dc2A11 SER 8 H -0.02 0.22 0.18 -0.55 8.46 8.28 1dc2A11 SER 8 HA -0.03 0.03 0.39 -0.75 4.49 4.13 1dc2A11 SER 8 HB2 -0.02 0.21 0.08 -0.04 3.95 4.18 1dc2A11 SER 8 HB3 -0.02 0.02 -0.36 -0.04 3.93 3.53 1dc2A11 MET 9 H -0.03 0.18 0.13 -0.55 8.47 8.21 1dc2A11 MET 9 HA -0.03 0.03 0.31 -0.75 4.52 4.08 1dc2A11 MET 9 HB2 -0.02 -0.03 -0.57 -0.04 2.15 1.49 1dc2A11 MET 9 HB3 -0.02 0.03 0.19 -0.04 2.03 2.19 1dc2A11 MET 9 HG2 -0.02 0.01 0.02 -0.04 2.63 2.60 1dc2A11 MET 9 HG3 -0.02 0.01 0.07 -0.04 2.56 2.57 1dc2A11 MET 9 HE3 -0.02 0.00 0.04 -0.04 2.10 2.08 1dc2A11 GLU 10 H -0.04 -0.04 -0.41 -0.55 8.60 7.56 1dc2A11 GLU 10 HA -0.05 0.15 0.34 -0.75 4.29 3.97 1dc2A11 GLU 10 HB2 -0.06 -0.02 0.02 -0.04 2.09 1.99 1dc2A11 GLU 10 HB3 -0.09 -0.12 0.02 -0.04 1.99 1.75 1dc2A11 GLU 10 HG2 -0.10 -0.01 -0.12 -0.04 2.34 2.07 1dc2A11 GLU 10 HG3 -0.07 0.08 0.01 -0.04 2.34 2.31 1dc2A11 PRO 11 HA -0.05 0.05 0.42 -0.51 4.44 4.35 1dc2A11 PRO 11 HB2 0.00 0.00 0.22 -0.04 2.28 2.46 1dc2A11 PRO 11 HB3 -0.01 0.06 0.15 -0.04 2.02 2.18 1dc2A11 PRO 11 HG2 -0.04 0.01 0.13 -0.04 2.03 2.09 1dc2A11 PRO 11 HG3 -0.02 0.06 0.13 -0.04 2.03 2.15 1dc2A11 PRO 11 HD2 -0.06 0.04 0.17 -0.04 3.68 3.78 1dc2A11 PRO 11 HD3 -0.04 0.30 0.27 -0.04 3.65 4.14 1dc2A11 SER 12 H -0.16 0.35 0.24 -0.55 8.46 8.34 1dc2A11 SER 12 HA -0.87 0.18 0.66 -0.75 4.49 3.71 1dc2A11 SER 12 HB2 -0.25 -0.03 -0.18 -0.04 3.95 3.46 1dc2A11 SER 12 HB3 -0.42 0.03 -0.08 -0.04 3.93 3.41 1dc2A11 ALA 13 H -0.16 0.27 0.18 -0.55 8.40 8.15 1dc2A11 ALA 13 HA -0.08 0.11 0.44 -0.75 4.34 4.06 1dc2A11 ALA 13 HB3 -0.06 0.06 0.13 -0.04 1.41 1.50 1dc2A11 ASP 14 H -0.04 0.05 -0.54 -0.55 8.40 7.32 1dc2A11 ASP 14 HA 0.04 0.09 0.35 -0.75 4.63 4.35 1dc2A11 ASP 14 HB2 0.01 0.08 -0.02 -0.04 2.71 2.74 1dc2A11 ASP 14 HB3 0.15 0.05 -0.12 -0.04 2.70 2.75 1dc2A11 TRP 15 H 0.23 0.46 -0.58 -0.55 7.97 7.53 1dc2A11 TRP 15 HA -0.02 0.04 0.39 -0.75 4.62 4.28 1dc2A11 TRP 15 HB2 -0.02 0.15 0.07 -0.04 3.23 3.38 1dc2A11 TRP 15 HB3 -0.02 -0.02 0.04 -0.04 3.23 3.19 1dc2A11 TRP 15 HD1 -0.02 -0.20 -0.40 -0.04 7.22 6.56 1dc2A11 TRP 15 HE1 -0.01 0.02 -0.08 -0.04 10.20 10.08 1dc2A11 TRP 15 HE3 -0.01 -0.00 -0.01 -0.04 7.59 7.53 1dc2A11 TRP 15 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.41 1dc2A11 TRP 15 HZ3 -0.01 0.00 -0.01 -0.04 7.13 7.07 1dc2A11 TRP 15 HH2 -0.00 -0.00 -0.00 -0.04 7.19 7.14 1dc2A11 LEU 16 H 0.13 0.33 -0.43 -0.55 8.37 7.86 1dc2A11 LEU 16 HA 0.05 0.08 0.49 -0.75 4.35 4.21 1dc2A11 LEU 16 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 1dc2A11 LEU 16 HB3 0.03 0.21 0.19 -0.04 1.64 2.03 1dc2A11 LEU 16 HG 0.01 -0.04 -0.17 -0.04 1.64 1.40 1dc2A11 LEU 16 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.66 1dc2A11 LEU 16 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 1dc2A11 ALA 17 H 0.04 0.17 -0.03 -0.55 8.40 8.04 1dc2A11 ALA 17 HA 0.02 0.19 0.46 -0.75 4.34 4.26 1dc2A11 ALA 17 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1dc2A11 THR 18 H 0.06 0.33 -0.22 -0.55 8.28 7.90 1dc2A11 THR 18 HA 0.08 0.05 0.29 -0.75 4.39 4.06 1dc2A11 THR 18 HB -0.03 0.01 -0.06 -0.04 4.32 4.20 1dc2A11 THR 18 HG23 0.07 -0.01 0.02 -0.04 1.22 1.25 1dc2A11 ALA 19 H 0.01 0.37 -0.32 -0.55 8.40 7.90 1dc2A11 ALA 19 HA -0.04 0.04 0.31 -0.75 4.34 3.89 1dc2A11 ALA 19 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1dc2A11 ALA 20 H 0.00 0.40 -0.45 -0.55 8.40 7.80 1dc2A11 ALA 20 HA -0.02 -0.16 0.35 -0.75 4.34 3.75 1dc2A11 ALA 20 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 1dc2A11 ALA 21 H 0.01 0.50 -0.46 -0.55 8.40 7.90 1dc2A11 ALA 21 HA -0.01 0.16 0.49 -0.75 4.34 4.22 1dc2A11 ALA 21 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 1dc2A11 ARG 22 H -0.02 0.35 -0.20 -0.55 8.46 8.05 1dc2A11 ARG 22 HA -0.03 0.15 0.60 -0.75 4.34 4.31 1dc2A11 ARG 22 HB2 -0.04 0.02 0.05 -0.04 1.90 1.89 1dc2A11 ARG 22 HB3 -0.04 -0.03 0.12 -0.04 1.80 1.81 1dc2A11 ARG 22 HG2 -0.02 0.01 -0.18 -0.04 1.67 1.44 1dc2A11 ARG 22 HG3 -0.04 -0.05 -0.07 -0.04 1.67 1.48 1dc2A11 ARG 22 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1dc2A11 ARG 22 HD3 -0.03 0.02 0.03 -0.04 3.22 3.20 1dc2A11 GLY 23 H -0.03 0.17 -0.78 -0.55 8.43 7.24 1dc2A11 GLY 23 HA2 -0.04 -0.14 0.28 -0.51 4.01 3.60 1dc2A11 GLY 23 HA3 -0.03 0.08 0.35 -0.51 4.01 3.91 1dc2A11 ARG 24 H -0.03 0.22 -0.14 -0.55 8.46 7.97 1dc2A11 ARG 24 HA -0.02 0.16 0.73 -0.75 4.34 4.46 1dc2A11 ARG 24 HB2 -0.03 0.19 -0.35 -0.04 1.90 1.66 1dc2A11 ARG 24 HB3 -0.03 -0.13 0.14 -0.04 1.80 1.74 1dc2A11 ARG 24 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.56 1dc2A11 ARG 24 HG3 -0.02 -0.11 0.05 -0.04 1.67 1.55 1dc2A11 ARG 24 HD2 -0.03 0.16 -0.10 -0.04 3.22 3.20 1dc2A11 ARG 24 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.11 1dc2A11 VAL 25 H -0.01 0.24 -0.05 -0.55 8.24 7.87 1dc2A11 VAL 25 HA -0.01 0.06 0.34 -0.75 4.13 3.76 1dc2A11 VAL 25 HB 0.00 0.01 0.08 -0.04 2.12 2.17 1dc2A11 VAL 25 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.75 1dc2A11 VAL 25 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1dc2A11 GLU 26 H -0.00 0.14 -0.11 -0.55 8.60 8.08 1dc2A11 GLU 26 HA 0.00 0.07 0.29 -0.75 4.29 3.90 1dc2A11 GLU 26 HB2 -0.00 -0.03 0.01 -0.04 2.09 2.03 1dc2A11 GLU 26 HB3 0.00 0.09 -0.03 -0.04 1.99 2.01 1dc2A11 GLU 26 HG2 0.00 0.05 0.02 -0.04 2.34 2.38 1dc2A11 GLU 26 HG3 0.00 -0.11 0.06 -0.04 2.34 2.26 1dc2A11 GLU 27 H -0.01 0.08 -0.52 -0.55 8.60 7.60 1dc2A11 GLU 27 HA 0.00 0.06 0.39 -0.75 4.29 3.99 1dc2A11 GLU 27 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 1dc2A11 GLU 27 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 1dc2A11 GLU 27 HG2 -0.06 0.03 0.01 -0.04 2.34 2.29 1dc2A11 GLU 27 HG3 -0.02 0.02 0.04 -0.04 2.34 2.33 1dc2A11 VAL 28 H -0.01 0.39 -0.05 -0.55 8.24 8.02 1dc2A11 VAL 28 HA -0.01 0.05 0.53 -0.75 4.13 3.95 1dc2A11 VAL 28 HB -0.02 -0.03 0.14 -0.04 2.12 2.17 1dc2A11 VAL 28 HG13 -0.04 0.02 -0.01 -0.04 0.97 0.90 1dc2A11 VAL 28 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.85 1dc2A11 ARG 29 H -0.01 1.00 0.07 -0.55 8.46 8.96 1dc2A11 ARG 29 HA -0.02 0.01 0.30 -0.75 4.34 3.88 1dc2A11 ARG 29 HB2 0.01 0.04 0.03 -0.04 1.90 1.94 1dc2A11 ARG 29 HB3 0.02 0.01 -0.04 -0.04 1.80 1.74 1dc2A11 ARG 29 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.62 1dc2A11 ARG 29 HG3 0.01 -0.18 -0.43 -0.04 1.67 1.02 1dc2A11 ARG 29 HD2 0.03 0.05 -0.01 -0.04 3.22 3.26 1dc2A11 ARG 29 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.07 1dc2A11 ALA 30 H 0.00 0.42 -0.42 -0.55 8.40 7.85 1dc2A11 ALA 30 HA 0.02 0.06 0.44 -0.75 4.34 4.10 1dc2A11 ALA 30 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1dc2A11 LEU 31 H 0.01 0.46 -0.07 -0.55 8.37 8.23 1dc2A11 LEU 31 HA 0.03 0.01 0.34 -0.75 4.35 3.98 1dc2A11 LEU 31 HB2 0.01 0.07 0.34 -0.04 1.64 2.02 1dc2A11 LEU 31 HB3 0.02 -0.10 -0.01 -0.04 1.64 1.51 1dc2A11 LEU 31 HG 0.09 -0.01 0.06 -0.04 1.64 1.74 1dc2A11 LEU 31 HD13 0.10 -0.02 -0.19 -0.04 0.93 0.78 1dc2A11 LEU 31 HD23 0.19 -0.04 -0.09 -0.04 0.89 0.91 1dc2A11 LEU 32 H -0.11 0.73 -0.02 -0.55 8.37 8.42 1dc2A11 LEU 32 HA -0.20 -0.04 0.40 -0.75 4.35 3.75 1dc2A11 LEU 32 HB2 -0.39 0.15 0.04 -0.04 1.64 1.40 1dc2A11 LEU 32 HB3 -1.84 0.08 -0.08 -0.04 1.64 -0.24 1dc2A11 LEU 32 HG -0.20 -0.12 -0.04 -0.04 1.64 1.24 1dc2A11 LEU 32 HD13 -0.16 0.01 -0.32 -0.04 0.93 0.42 1dc2A11 LEU 32 HD23 -0.28 0.04 -0.09 -0.04 0.89 0.52 1dc2A11 GLU 33 H -0.07 0.38 -0.33 -0.55 8.60 8.04 1dc2A11 GLU 33 HA 0.22 0.01 0.38 -0.75 4.29 4.14 1dc2A11 GLU 33 HB2 0.03 0.20 0.29 -0.04 2.09 2.57 1dc2A11 GLU 33 HB3 0.05 -0.08 0.04 -0.04 1.99 1.97 1dc2A11 GLU 33 HG2 0.12 -0.04 0.07 -0.04 2.34 2.45 1dc2A11 GLU 33 HG3 0.16 -0.00 0.08 -0.04 2.34 2.54 1dc2A11 ALA 34 H 0.00 0.35 -0.67 -0.55 8.40 7.54 1dc2A11 ALA 34 HA 0.02 0.04 0.64 -0.75 4.34 4.29 1dc2A11 ALA 34 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1dc2A11 GLY 35 H 0.02 0.30 -0.11 -0.55 8.43 8.09 1dc2A11 GLY 35 HA2 0.04 0.05 0.27 -0.51 4.01 3.85 1dc2A11 GLY 35 HA3 0.01 0.12 0.91 -0.51 4.01 4.54 1dc2A11 ALA 36 H -0.02 0.16 0.21 -0.55 8.40 8.20 1dc2A11 ALA 36 HA -0.02 -0.05 0.31 -0.75 4.34 3.82 1dc2A11 ALA 36 HB3 -0.04 -0.00 -0.29 -0.04 1.41 1.04 1dc2A11 LEU 37 H -0.02 -0.02 0.16 -0.55 8.37 7.95 1dc2A11 LEU 37 HA -0.00 0.17 0.42 -0.75 4.35 4.18 1dc2A11 LEU 37 HB2 -0.02 -0.09 0.19 -0.04 1.64 1.68 1dc2A11 LEU 37 HB3 -0.01 -0.05 -0.12 -0.04 1.64 1.42 1dc2A11 LEU 37 HG -0.03 -0.07 0.01 -0.04 1.64 1.52 1dc2A11 LEU 37 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.88 1dc2A11 LEU 37 HD23 -0.03 0.02 -0.00 -0.04 0.89 0.83 1dc2A11 PRO 38 HA 0.04 0.02 0.24 -0.51 4.44 4.22 1dc2A11 PRO 38 HB2 0.03 0.18 0.08 -0.04 2.28 2.53 1dc2A11 PRO 38 HB3 0.06 0.14 -0.08 -0.04 2.02 2.10 1dc2A11 PRO 38 HG2 0.02 -0.08 0.13 -0.04 2.03 2.06 1dc2A11 PRO 38 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 1dc2A11 PRO 38 HD2 0.01 -0.02 0.21 -0.04 3.68 3.84 1dc2A11 PRO 38 HD3 0.03 0.36 0.22 -0.04 3.65 4.22 1dc2A11 ASN 39 H 0.01 0.11 -0.13 -0.55 8.53 7.97 1dc2A11 ASN 39 HA 0.01 0.17 0.76 -0.75 4.76 4.95 1dc2A11 ASN 39 HB2 0.00 -0.03 0.15 -0.04 2.88 2.96 1dc2A11 ASN 39 HB3 0.00 -0.05 0.14 -0.04 2.79 2.85 1dc2A11 ASN 39 HD21 0.01 0.06 0.00 -0.04 7.03 7.06 1dc2A11 ASN 39 HD22 0.00 -0.05 0.03 -0.04 7.74 7.68 1dc2A11 ALA 40 H 0.00 0.33 -0.52 -0.55 8.40 7.66 1dc2A11 ALA 40 HA -0.01 0.16 0.63 -0.75 4.34 4.36 1dc2A11 ALA 40 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.32 1dc2A11 PRO 41 HA -0.02 0.01 0.33 -0.51 4.44 4.25 1dc2A11 PRO 41 HB2 -0.03 0.07 0.03 -0.04 2.28 2.32 1dc2A11 PRO 41 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 1dc2A11 PRO 41 HG2 -0.03 -0.00 0.13 -0.04 2.03 2.09 1dc2A11 PRO 41 HG3 -0.02 0.04 0.09 -0.04 2.03 2.09 1dc2A11 PRO 41 HD2 -0.02 0.00 0.20 -0.04 3.68 3.82 1dc2A11 PRO 41 HD3 -0.01 0.35 0.23 -0.04 3.65 4.17 1dc2A11 ASN 42 H -0.02 0.30 0.14 -0.55 8.53 8.40 1dc2A11 ASN 42 HA -0.09 -0.01 0.26 -0.75 4.76 4.16 1dc2A11 ASN 42 HB2 -0.01 0.27 0.07 -0.04 2.88 3.17 1dc2A11 ASN 42 HB3 -0.04 -0.25 0.01 -0.04 2.79 2.47 1dc2A11 ASN 42 HD21 0.16 0.08 -0.10 -0.04 7.03 7.13 1dc2A11 ASN 42 HD22 0.20 0.04 -0.13 -0.04 7.74 7.82 1dc2A11 SER 43 H -0.48 0.14 0.12 -0.55 8.46 7.69 1dc2A11 SER 43 HA -0.18 0.20 0.57 -0.75 4.49 4.33 1dc2A11 SER 43 HB2 -0.26 -0.01 0.09 -0.04 3.95 3.73 1dc2A11 SER 43 HB3 -0.88 0.00 0.05 -0.04 3.93 3.06 1dc2A11 TYR 44 H -0.28 0.02 -0.49 -0.55 8.29 6.99 1dc2A11 TYR 44 HA 0.01 0.26 0.77 -0.75 4.56 4.85 1dc2A11 TYR 44 HB2 0.00 -0.03 -0.01 -0.04 3.06 2.99 1dc2A11 TYR 44 HB3 0.00 0.07 0.08 -0.04 2.98 3.09 1dc2A11 TYR 44 HD2 0.01 0.10 -0.13 -0.04 7.15 7.08 1dc2A11 TYR 44 HE2 0.01 0.03 -0.07 -0.04 6.85 6.77 1dc2A11 GLY 45 H -0.00 0.26 -0.42 -0.55 8.43 7.73 1dc2A11 GLY 45 HA2 0.00 0.06 0.18 -0.51 4.01 3.75 1dc2A11 GLY 45 HA3 0.03 0.03 0.28 -0.51 4.01 3.84 1dc2A11 ARG 46 H 0.05 -0.10 -0.69 -0.55 8.46 7.16 1dc2A11 ARG 46 HA 0.02 0.16 0.77 -0.75 4.34 4.54 1dc2A11 ARG 46 HB2 0.14 -0.11 -0.16 -0.04 1.90 1.73 1dc2A11 ARG 46 HB3 0.07 -0.00 -0.25 -0.04 1.80 1.57 1dc2A11 ARG 46 HG2 0.04 0.06 -0.21 -0.04 1.67 1.52 1dc2A11 ARG 46 HG3 0.03 0.04 -0.14 -0.04 1.67 1.57 1dc2A11 ARG 46 HD2 0.07 0.14 -0.11 -0.04 3.22 3.28 1dc2A11 ARG 46 HD3 0.16 -0.13 -0.10 -0.04 3.22 3.11 1dc2A11 ARG 47 H 0.01 0.16 0.04 -0.55 8.46 8.12 1dc2A11 ARG 47 HA 0.00 0.14 0.30 -0.75 4.34 4.03 1dc2A11 ARG 47 HB2 0.01 0.01 0.17 -0.04 1.90 2.05 1dc2A11 ARG 47 HB3 0.01 -0.25 0.14 -0.04 1.80 1.66 1dc2A11 ARG 47 HG2 0.00 0.33 0.08 -0.04 1.67 2.05 1dc2A11 ARG 47 HG3 0.00 -0.00 0.08 -0.04 1.67 1.71 1dc2A11 ARG 47 HD2 -0.00 -0.18 -0.11 -0.04 3.22 2.88 1dc2A11 ARG 47 HD3 -0.01 0.11 -0.37 -0.04 3.22 2.92 1dc2A11 PRO 48 HA 0.01 0.08 0.45 -0.51 4.44 4.48 1dc2A11 PRO 48 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 1dc2A11 PRO 48 HB3 0.01 0.14 0.15 -0.04 2.02 2.27 1dc2A11 PRO 48 HG2 0.01 -0.18 0.18 -0.04 2.03 2.00 1dc2A11 PRO 48 HG3 0.01 0.42 0.22 -0.04 2.03 2.64 1dc2A11 PRO 48 HD2 0.01 0.03 0.28 -0.04 3.68 3.96 1dc2A11 PRO 48 HD3 0.00 0.27 0.13 -0.04 3.65 4.01 1dc2A11 ILE 49 H 0.01 0.05 -0.24 -0.55 8.25 7.52 1dc2A11 ILE 49 HA 0.00 0.20 0.79 -0.75 4.18 4.42 1dc2A11 ILE 49 HB 0.02 0.03 -0.04 -0.04 1.89 1.86 1dc2A11 ILE 49 HG12 0.00 0.01 -0.11 -0.04 1.49 1.34 1dc2A11 ILE 49 HG13 0.02 -0.01 -0.23 -0.04 1.21 0.94 1dc2A11 ILE 49 HG23 0.00 0.00 -0.16 -0.04 0.93 0.74 1dc2A11 ILE 49 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 1dc2A11 GLN 50 H 0.02 -0.03 -0.16 -0.55 8.47 7.75 1dc2A11 GLN 50 HA 0.02 0.04 0.33 -0.75 4.36 3.99 1dc2A11 GLN 50 HB2 0.01 0.08 0.12 -0.04 2.15 2.32 1dc2A11 GLN 50 HB3 0.02 -0.03 0.00 -0.04 2.02 1.98 1dc2A11 GLN 50 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 1dc2A11 GLN 50 HG3 0.01 0.06 0.01 -0.04 2.39 2.43 1dc2A11 GLN 50 HE21 -0.01 -0.15 0.07 -0.04 6.97 6.84 1dc2A11 GLN 50 HE22 -0.03 0.19 0.15 -0.04 7.69 7.95 1dc2A11 VAL 51 H 0.03 0.09 -0.90 -0.55 8.24 6.91 1dc2A11 VAL 51 HA 0.04 0.17 0.57 -0.75 4.13 4.15 1dc2A11 VAL 51 HB 0.11 -0.05 -0.15 -0.04 2.12 1.98 1dc2A11 VAL 51 HG13 0.06 0.04 -0.30 -0.04 0.97 0.72 1dc2A11 VAL 51 HG23 0.17 -0.01 -0.01 -0.04 0.95 1.06 1dc2A11 MET 52 H 0.00 0.60 -0.45 -0.55 8.47 8.07 1dc2A11 MET 52 HA -0.02 0.03 -0.09 -0.75 4.52 3.68 1dc2A11 MET 52 HB2 -0.02 -0.02 0.20 -0.04 2.15 2.27 1dc2A11 MET 52 HB3 -0.05 0.01 0.03 -0.04 2.03 1.98 1dc2A11 MET 52 HG2 -0.12 -0.34 0.09 -0.04 2.63 2.22 1dc2A11 MET 52 HG3 -0.06 0.09 0.18 -0.04 2.56 2.72 1dc2A11 MET 52 HE3 -0.12 -0.02 -0.05 -0.04 2.10 1.87 1dc2A11 MET 53 H -0.07 0.38 0.36 -0.55 8.47 8.59 1dc2A11 MET 53 HA -0.05 0.28 0.52 -0.75 4.52 4.52 1dc2A11 MET 53 HB2 -0.05 -0.04 0.13 -0.04 2.15 2.15 1dc2A11 MET 53 HB3 -0.10 -0.29 0.05 -0.04 2.03 1.65 1dc2A11 MET 53 HG2 -0.04 0.15 0.13 -0.04 2.63 2.83 1dc2A11 MET 53 HG3 -0.04 0.02 -0.11 -0.04 2.56 2.39 1dc2A11 MET 53 HE3 -0.04 -0.02 -0.03 -0.04 2.10 1.96 1dc2A11 MET 54 H -0.15 0.01 -0.47 -0.55 8.47 7.31 1dc2A11 MET 54 HA -0.31 -0.12 0.14 -0.75 4.52 3.47 1dc2A11 MET 54 HB2 -0.07 0.21 -0.67 -0.04 2.15 1.58 1dc2A11 MET 54 HB3 -0.06 0.01 0.14 -0.04 2.03 2.08 1dc2A11 MET 54 HG2 -0.01 0.14 -0.19 -0.04 2.63 2.53 1dc2A11 MET 54 HG3 -0.05 -0.19 -0.53 -0.04 2.56 1.75 1dc2A11 MET 54 HE3 -0.04 -0.04 -0.14 -0.04 2.10 1.84 1dc2A11 GLY 55 H -0.30 -0.07 -0.63 -0.55 8.43 6.88 1dc2A11 GLY 55 HA2 -0.04 0.26 0.81 -0.51 4.01 4.53 1dc2A11 GLY 55 HA3 -0.06 0.11 0.23 -0.51 4.01 3.78 1dc2A11 SER 56 H -0.71 0.04 -0.20 -0.55 8.46 7.05 1dc2A11 SER 56 HA 0.12 0.16 0.59 -0.75 4.49 4.62 1dc2A11 SER 56 HB2 -0.10 -0.00 -0.22 -0.04 3.95 3.59 1dc2A11 SER 56 HB3 -0.05 -0.17 0.06 -0.04 3.93 3.72 1dc2A11 ALA 57 H 0.35 0.28 0.03 -0.55 8.40 8.51 1dc2A11 ALA 57 HA -0.02 0.06 0.33 -0.75 4.34 3.95 1dc2A11 ALA 57 HB3 0.26 0.04 -0.17 -0.04 1.41 1.49 1dc2A11 ARG 58 H 0.06 0.08 -0.32 -0.55 8.46 7.73 1dc2A11 ARG 58 HA 0.04 0.13 0.27 -0.75 4.34 4.02 1dc2A11 ARG 58 HB2 0.02 -0.07 0.00 -0.04 1.90 1.81 1dc2A11 ARG 58 HB3 0.02 0.06 -0.05 -0.04 1.80 1.79 1dc2A11 ARG 58 HG2 0.04 0.07 0.01 -0.04 1.67 1.75 1dc2A11 ARG 58 HG3 0.05 -0.05 0.02 -0.04 1.67 1.66 1dc2A11 ARG 58 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1dc2A11 ARG 58 HD3 0.02 0.03 -0.02 -0.04 3.22 3.22 1dc2A11 VAL 59 H -0.03 0.26 -0.62 -0.55 8.24 7.30 1dc2A11 VAL 59 HA -0.01 0.10 0.48 -0.75 4.13 3.95 1dc2A11 VAL 59 HB -0.07 0.04 0.21 -0.04 2.12 2.26 1dc2A11 VAL 59 HG13 -0.03 0.02 0.01 -0.04 0.97 0.93 1dc2A11 VAL 59 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.87 1dc2A11 ALA 60 H -0.04 0.15 0.04 -0.55 8.40 8.00 1dc2A11 ALA 60 HA 0.00 0.03 0.36 -0.75 4.34 3.98 1dc2A11 ALA 60 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1dc2A11 GLU 61 H 0.03 0.67 -0.20 -0.55 8.60 8.55 1dc2A11 GLU 61 HA 0.04 0.06 0.35 -0.75 4.29 3.98 1dc2A11 GLU 61 HB2 0.04 -0.04 -0.01 -0.04 2.09 2.04 1dc2A11 GLU 61 HB3 0.04 0.01 -0.00 -0.04 1.99 2.00 1dc2A11 GLU 61 HG2 0.04 0.05 -0.23 -0.04 2.34 2.15 1dc2A11 GLU 61 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 1dc2A11 LEU 62 H 0.04 0.23 -0.51 -0.55 8.37 7.59 1dc2A11 LEU 62 HA 0.16 0.06 0.43 -0.75 4.35 4.24 1dc2A11 LEU 62 HB2 0.05 -0.05 0.11 -0.04 1.64 1.70 1dc2A11 LEU 62 HB3 0.02 0.10 0.38 -0.04 1.64 2.10 1dc2A11 LEU 62 HG -0.03 0.05 -0.37 -0.04 1.64 1.25 1dc2A11 LEU 62 HD13 -0.08 0.02 -0.12 -0.04 0.93 0.71 1dc2A11 LEU 62 HD23 -0.03 -0.08 -0.26 -0.04 0.89 0.48 1dc2A11 LEU 63 H 0.03 0.75 0.05 -0.55 8.37 8.66 1dc2A11 LEU 63 HA 0.02 0.09 0.41 -0.75 4.35 4.12 1dc2A11 LEU 63 HB2 0.01 0.08 0.05 -0.04 1.64 1.75 1dc2A11 LEU 63 HB3 0.02 -0.07 -0.08 -0.04 1.64 1.47 1dc2A11 LEU 63 HG -0.02 -0.02 -0.09 -0.04 1.64 1.47 1dc2A11 LEU 63 HD13 0.00 -0.09 -0.29 -0.04 0.93 0.51 1dc2A11 LEU 63 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 1dc2A11 LEU 64 H 0.05 0.85 -0.05 -0.55 8.37 8.68 1dc2A11 LEU 64 HA 0.04 -0.02 0.44 -0.75 4.35 4.06 1dc2A11 LEU 64 HB2 0.04 -0.13 0.03 -0.04 1.64 1.54 1dc2A11 LEU 64 HB3 0.04 -0.07 0.17 -0.04 1.64 1.75 1dc2A11 LEU 64 HG 0.03 0.05 -0.19 -0.04 1.64 1.49 1dc2A11 LEU 64 HD13 0.04 0.02 -0.13 -0.04 0.93 0.82 1dc2A11 LEU 64 HD23 0.03 0.05 -0.10 -0.04 0.89 0.83 1dc2A11 LEU 65 H 0.05 0.39 -0.02 -0.55 8.37 8.25 1dc2A11 LEU 65 HA -0.00 0.01 0.31 -0.75 4.35 3.92 1dc2A11 LEU 65 HB2 -0.02 -0.08 0.10 -0.04 1.64 1.60 1dc2A11 LEU 65 HB3 0.03 0.13 0.21 -0.04 1.64 1.97 1dc2A11 LEU 65 HG 0.05 0.11 -0.12 -0.04 1.64 1.65 1dc2A11 LEU 65 HD13 -0.26 -0.03 -0.17 -0.04 0.93 0.44 1dc2A11 LEU 65 HD23 0.04 -0.05 -0.03 -0.04 0.89 0.81 1dc2A11 HIS 66 H 0.15 0.04 -1.00 -0.55 8.41 7.06 1dc2A11 HIS 66 HA 0.01 0.02 0.51 -0.75 4.63 4.42 1dc2A11 HIS 66 HB2 0.01 0.18 0.23 -0.04 3.26 3.64 1dc2A11 HIS 66 HB3 0.01 -0.06 -0.01 -0.04 3.20 3.10 1dc2A11 HIS 66 HD2 0.01 0.05 -0.03 -0.04 6.97 6.95 1dc2A11 HIS 66 HE1 0.01 -0.07 -0.07 -0.04 7.75 7.58 1dc2A11 GLY 67 H 0.11 0.55 0.23 -0.55 8.43 8.78 1dc2A11 GLY 67 HA2 0.04 0.06 0.30 -0.51 4.01 3.90 1dc2A11 GLY 67 HA3 0.05 -0.05 0.62 -0.51 4.01 4.12 1dc2A11 ALA 68 H 0.05 0.37 0.38 -0.55 8.40 8.66 1dc2A11 ALA 68 HA 0.02 0.22 0.54 -0.75 4.34 4.36 1dc2A11 ALA 68 HB3 0.03 -0.09 -0.17 -0.04 1.41 1.14 1dc2A11 GLU 69 H 0.02 -0.04 0.12 -0.55 8.60 8.15 1dc2A11 GLU 69 HA 0.02 0.28 0.90 -0.75 4.29 4.74 1dc2A11 GLU 69 HB2 0.01 -0.11 0.26 -0.04 2.09 2.20 1dc2A11 GLU 69 HB3 0.01 -0.08 0.18 -0.04 1.99 2.05 1dc2A11 GLU 69 HG2 0.01 0.09 -0.10 -0.04 2.34 2.30 1dc2A11 GLU 69 HG3 0.00 -0.03 0.01 -0.04 2.34 2.29 1dc2A11 PRO 70 HA 0.04 -0.07 0.36 -0.51 4.44 4.26 1dc2A11 PRO 70 HB2 0.05 0.00 0.03 -0.04 2.28 2.32 1dc2A11 PRO 70 HB3 0.04 -0.10 0.03 -0.04 2.02 1.95 1dc2A11 PRO 70 HG2 0.04 0.38 0.21 -0.04 2.03 2.62 1dc2A11 PRO 70 HG3 0.04 0.13 0.09 -0.04 2.03 2.25 1dc2A11 PRO 70 HD2 0.03 0.18 0.25 -0.04 3.68 4.10 1dc2A11 PRO 70 HD3 0.03 0.04 -0.45 -0.04 3.65 3.23 1dc2A11 ASN 71 H 0.02 0.01 -0.46 -0.55 8.53 7.56 1dc2A11 ASN 71 HA 0.03 0.09 0.83 -0.75 4.76 4.96 1dc2A11 ASN 71 HB2 0.03 0.17 -0.01 -0.04 2.88 3.03 1dc2A11 ASN 71 HB3 0.02 -0.05 0.09 -0.04 2.79 2.81 1dc2A11 ASN 71 HD21 0.01 0.08 -0.11 -0.04 7.03 6.97 1dc2A11 ASN 71 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 1dc2A11 CYS 72 H 0.01 -0.00 0.04 -0.55 8.50 8.00 1dc2A11 CYS 72 HA -0.01 -0.02 0.32 -0.75 4.58 4.12 1dc2A11 CYS 72 HB2 0.00 -0.02 0.16 -0.04 2.97 3.07 1dc2A11 CYS 72 HB3 -0.00 0.01 0.04 -0.04 2.97 2.97 1dc2A11 ALA 73 H -0.03 0.07 0.06 -0.55 8.40 7.96 1dc2A11 ALA 73 HA -0.03 0.18 0.69 -0.75 4.34 4.42 1dc2A11 ALA 73 HB3 -0.07 0.04 -0.41 -0.04 1.41 0.93 1dc2A11 ASP 74 H -0.08 0.09 0.05 -0.55 8.40 7.91 1dc2A11 ASP 74 HA -0.04 0.32 0.88 -0.75 4.63 5.03 1dc2A11 ASP 74 HB2 -0.06 0.05 0.17 -0.04 2.71 2.83 1dc2A11 ASP 74 HB3 -0.08 -0.33 0.09 -0.04 2.70 2.34 1dc2A11 PRO 75 HA -0.08 0.14 0.45 -0.51 4.44 4.43 1dc2A11 PRO 75 HB2 -0.05 0.07 0.03 -0.04 2.28 2.29 1dc2A11 PRO 75 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 1dc2A11 PRO 75 HG2 -0.04 0.04 0.04 -0.04 2.03 2.03 1dc2A11 PRO 75 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 1dc2A11 PRO 75 HD2 -0.04 0.09 0.26 -0.04 3.68 3.96 1dc2A11 PRO 75 HD3 -0.04 0.26 0.25 -0.04 3.65 4.08 1dc2A11 ALA 76 H -0.08 0.04 -0.26 -0.55 8.40 7.55 1dc2A11 ALA 76 HA -0.10 0.16 0.51 -0.75 4.34 4.16 1dc2A11 ALA 76 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 1dc2A11 THR 77 H -0.18 -0.05 -0.12 -0.55 8.28 7.38 1dc2A11 THR 77 HA -0.74 0.27 0.69 -0.75 4.39 3.85 1dc2A11 THR 77 HB -0.23 -0.05 -0.04 -0.04 4.32 3.96 1dc2A11 THR 77 HG23 -0.89 0.02 0.04 -0.04 1.22 0.35 1dc2A11 LEU 78 H -0.19 0.20 -0.08 -0.55 8.37 7.75 1dc2A11 LEU 78 HA -0.12 0.13 0.36 -0.75 4.35 3.97 1dc2A11 LEU 78 HB2 -0.20 -0.06 -0.44 -0.04 1.64 0.89 1dc2A11 LEU 78 HB3 -0.13 0.24 0.42 -0.04 1.64 2.13 1dc2A11 LEU 78 HG -0.10 0.03 0.02 -0.04 1.64 1.55 1dc2A11 LEU 78 HD13 -0.07 -0.01 0.06 -0.04 0.93 0.87 1dc2A11 LEU 78 HD23 -0.07 -0.02 -0.00 -0.04 0.89 0.76 1dc2A11 THR 79 H -0.15 -0.05 -0.29 -0.55 8.28 7.24 1dc2A11 THR 79 HA -0.36 0.08 0.48 -0.75 4.39 3.84 1dc2A11 THR 79 HB -0.10 -0.03 0.16 -0.04 4.32 4.30 1dc2A11 THR 79 HG23 -0.12 0.03 -0.05 -0.04 1.22 1.03 1dc2A11 ARG 80 H -0.45 0.21 0.16 -0.55 8.46 7.83 1dc2A11 ARG 80 HA -0.05 0.24 0.37 -0.75 4.34 4.15 1dc2A11 ARG 80 HB2 -0.02 0.03 0.13 -0.04 1.90 2.00 1dc2A11 ARG 80 HB3 0.17 -0.26 0.02 -0.04 1.80 1.69 1dc2A11 ARG 80 HG2 0.06 0.04 0.14 -0.04 1.67 1.86 1dc2A11 ARG 80 HG3 0.01 0.33 0.07 -0.04 1.67 2.04 1dc2A11 ARG 80 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 1dc2A11 ARG 80 HD3 0.04 -0.07 0.03 -0.04 3.22 3.18 1dc2A11 PRO 81 HA 0.04 0.10 0.44 -0.51 4.44 4.52 1dc2A11 PRO 81 HB2 0.05 -0.04 -0.04 -0.04 2.28 2.20 1dc2A11 PRO 81 HB3 0.03 -0.07 0.07 -0.04 2.02 2.00 1dc2A11 PRO 81 HG2 0.05 0.18 0.14 -0.04 2.03 2.36 1dc2A11 PRO 81 HG3 0.03 0.09 0.08 -0.04 2.03 2.19 1dc2A11 PRO 81 HD2 0.04 0.19 0.18 -0.04 3.68 4.05 1dc2A11 PRO 81 HD3 0.01 0.37 0.13 -0.04 3.65 4.12 1dc2A11 VAL 82 H 0.16 0.25 -0.34 -0.55 8.24 7.76 1dc2A11 VAL 82 HA 0.09 0.03 0.32 -0.75 4.13 3.82 1dc2A11 VAL 82 HB 0.22 -0.02 0.01 -0.04 2.12 2.28 1dc2A11 VAL 82 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 1dc2A11 VAL 82 HG23 0.07 0.05 -0.00 -0.04 0.95 1.03 1dc2A11 HIS 83 H 0.53 0.34 -0.54 -0.55 8.41 8.19 1dc2A11 HIS 83 HA 0.04 0.03 0.46 -0.75 4.63 4.41 1dc2A11 HIS 83 HB2 0.03 0.18 -0.01 -0.04 3.26 3.43 1dc2A11 HIS 83 HB3 0.04 0.01 -0.01 -0.04 3.20 3.20 1dc2A11 HIS 83 HD2 0.05 0.06 -0.26 -0.04 6.97 6.78 1dc2A11 HIS 83 HE1 0.01 0.04 -0.11 -0.04 7.75 7.64 1dc2A11 ASP 84 H 0.14 0.18 -0.29 -0.55 8.40 7.88 1dc2A11 ASP 84 HA 0.06 0.08 0.31 -0.75 4.63 4.33 1dc2A11 ASP 84 HB2 0.04 0.13 0.16 -0.04 2.71 2.99 1dc2A11 ASP 84 HB3 0.01 0.05 -0.01 -0.04 2.70 2.71 1dc2A11 ALA 85 H 0.06 0.34 -0.26 -0.55 8.40 8.00 1dc2A11 ALA 85 HA 0.06 -0.04 0.33 -0.75 4.34 3.94 1dc2A11 ALA 85 HB3 0.09 -0.00 0.04 -0.04 1.41 1.49 1dc2A11 ALA 86 H 0.05 0.33 -0.09 -0.55 8.40 8.14 1dc2A11 ALA 86 HA -0.02 -0.07 0.34 -0.75 4.34 3.85 1dc2A11 ALA 86 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1dc2A11 ARG 87 H 0.06 0.82 -0.11 -0.55 8.46 8.67 1dc2A11 ARG 87 HA 0.14 -0.05 0.31 -0.75 4.34 3.99 1dc2A11 ARG 87 HB2 0.10 -0.08 0.05 -0.04 1.90 1.92 1dc2A11 ARG 87 HB3 0.06 0.15 0.15 -0.04 1.80 2.11 1dc2A11 ARG 87 HG2 0.06 -0.02 -0.06 -0.04 1.67 1.60 1dc2A11 ARG 87 HG3 0.07 0.04 -0.28 -0.04 1.67 1.46 1dc2A11 ARG 87 HD2 0.07 -0.01 0.01 -0.04 3.22 3.25 1dc2A11 ARG 87 HD3 0.10 -0.03 0.07 -0.04 3.22 3.32 1dc2A11 GLU 88 H -0.02 0.38 -0.45 -0.55 8.60 7.96 1dc2A11 GLU 88 HA 0.01 0.12 0.77 -0.75 4.29 4.43 1dc2A11 GLU 88 HB2 0.01 0.11 0.17 -0.04 2.09 2.34 1dc2A11 GLU 88 HB3 0.06 -0.00 0.11 -0.04 1.99 2.12 1dc2A11 GLU 88 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1dc2A11 GLU 88 HG3 0.03 -0.00 0.06 -0.04 2.34 2.39 1dc2A11 GLY 89 H -0.46 0.59 -0.04 -0.55 8.43 7.98 1dc2A11 GLY 89 HA2 -0.72 -0.13 0.36 -0.51 4.01 3.01 1dc2A11 GLY 89 HA3 -0.49 0.12 0.64 -0.51 4.01 3.77 1dc2A11 PHE 90 H 0.03 0.60 0.01 -0.55 8.34 8.43 1dc2A11 PHE 90 HA -0.06 0.07 0.64 -0.75 4.62 4.51 1dc2A11 PHE 90 HB2 -0.06 0.35 0.10 -0.04 3.15 3.49 1dc2A11 PHE 90 HB3 -0.04 -0.21 -0.01 -0.04 3.06 2.77 1dc2A11 PHE 90 HD2 -0.03 -0.02 -0.12 -0.04 7.28 7.07 1dc2A11 PHE 90 HE2 -0.02 0.05 -0.13 -0.04 7.38 7.25 1dc2A11 PHE 90 HZ -0.01 -0.00 -0.18 -0.04 7.32 7.08 1dc2A11 LEU 91 H -0.34 0.14 0.15 -0.55 8.37 7.78 1dc2A11 LEU 91 HA 0.01 0.22 0.79 -0.75 4.35 4.61 1dc2A11 LEU 91 HB2 -0.13 0.07 -0.02 -0.04 1.64 1.51 1dc2A11 LEU 91 HB3 -0.15 0.03 -0.05 -0.04 1.64 1.42 1dc2A11 LEU 91 HG -0.01 -0.04 -0.47 -0.04 1.64 1.08 1dc2A11 LEU 91 HD13 -0.07 -0.04 -0.07 -0.04 0.93 0.72 1dc2A11 LEU 91 HD23 -0.15 -0.02 0.02 -0.04 0.89 0.69 1dc2A11 ASP 92 H -0.20 0.13 0.12 -0.55 8.40 7.90 1dc2A11 ASP 92 HA -0.04 0.13 0.32 -0.75 4.63 4.29 1dc2A11 ASP 92 HB2 -0.11 0.07 0.15 -0.04 2.71 2.78 1dc2A11 ASP 92 HB3 0.27 -0.11 0.01 -0.04 2.70 2.83 1dc2A11 THR 93 H 0.37 -0.01 -0.83 -0.55 8.28 7.26 1dc2A11 THR 93 HA 0.10 0.05 0.40 -0.75 4.39 4.19 1dc2A11 THR 93 HB 0.23 0.05 -0.14 -0.04 4.32 4.42 1dc2A11 THR 93 HG23 0.04 0.03 -0.20 -0.04 1.22 1.05 1dc2A11 LEU 94 H 0.11 0.16 -0.18 -0.55 8.37 7.91 1dc2A11 LEU 94 HA 0.13 0.03 0.33 -0.75 4.35 4.09 1dc2A11 LEU 94 HB2 0.08 0.11 0.22 -0.04 1.64 2.01 1dc2A11 LEU 94 HB3 0.36 0.05 -0.04 -0.04 1.64 1.97 1dc2A11 LEU 94 HG 0.12 -0.03 0.07 -0.04 1.64 1.76 1dc2A11 LEU 94 HD13 0.10 -0.11 0.09 -0.04 0.93 0.96 1dc2A11 LEU 94 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 1dc2A11 VAL 95 H -0.03 0.36 -0.23 -0.55 8.24 7.79 1dc2A11 VAL 95 HA 0.15 0.05 0.27 -0.75 4.13 3.84 1dc2A11 VAL 95 HB -0.04 0.05 0.04 -0.04 2.12 2.13 1dc2A11 VAL 95 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.83 1dc2A11 VAL 95 HG23 -0.39 0.01 -0.07 -0.04 0.95 0.45 1dc2A11 VAL 96 H 0.05 0.28 -0.34 -0.55 8.24 7.68 1dc2A11 VAL 96 HA 0.04 0.02 0.25 -0.75 4.13 3.69 1dc2A11 VAL 96 HB 0.06 0.15 0.13 -0.04 2.12 2.42 1dc2A11 VAL 96 HG13 0.04 -0.02 -0.31 -0.04 0.97 0.64 1dc2A11 VAL 96 HG23 0.05 -0.04 0.02 -0.04 0.95 0.94 1dc2A11 LEU 97 H 0.09 0.45 -0.28 -0.55 8.37 8.09 1dc2A11 LEU 97 HA 0.07 0.05 0.24 -0.75 4.35 3.96 1dc2A11 LEU 97 HB2 0.13 0.11 0.21 -0.04 1.64 2.04 1dc2A11 LEU 97 HB3 0.09 0.02 -0.04 -0.04 1.64 1.67 1dc2A11 LEU 97 HG 0.08 0.23 0.00 -0.04 1.64 1.91 1dc2A11 LEU 97 HD13 0.08 -0.05 -0.21 -0.04 0.93 0.71 1dc2A11 LEU 97 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 1dc2A11 HIS 98 H 0.23 0.38 0.00 -0.55 8.41 8.48 1dc2A11 HIS 98 HA 0.05 0.01 0.30 -0.75 4.63 4.23 1dc2A11 HIS 98 HB2 0.10 -0.02 0.10 -0.04 3.26 3.40 1dc2A11 HIS 98 HB3 0.15 0.02 0.02 -0.04 3.20 3.36 1dc2A11 HIS 98 HD2 0.02 -0.05 0.12 -0.04 6.97 7.02 1dc2A11 HIS 98 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.70 1dc2A11 ARG 99 H 0.11 0.59 -0.57 -0.55 8.46 8.04 1dc2A11 ARG 99 HA -0.08 -0.08 0.37 -0.75 4.34 3.79 1dc2A11 ARG 99 HB2 0.02 -0.07 -0.01 -0.04 1.90 1.79 1dc2A11 ARG 99 HB3 0.03 0.11 0.05 -0.04 1.80 1.96 1dc2A11 ARG 99 HG2 0.00 0.02 -0.09 -0.04 1.67 1.56 1dc2A11 ARG 99 HG3 -0.02 -0.05 0.10 -0.04 1.67 1.66 1dc2A11 ARG 99 HD2 0.01 -0.05 -0.14 -0.04 3.22 2.99 1dc2A11 ARG 99 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.09 1dc2A11 ALA 100 H 0.05 0.73 -0.62 -0.55 8.40 8.01 1dc2A11 ALA 100 HA 0.01 0.05 0.75 -0.75 4.34 4.40 1dc2A11 ALA 100 HB3 0.02 0.02 0.02 -0.04 1.41 1.44 1dc2A11 GLY 101 H 0.03 0.14 -0.08 -0.55 8.43 7.97 1dc2A11 GLY 101 HA2 0.05 -0.09 0.34 -0.51 4.01 3.80 1dc2A11 GLY 101 HA3 0.03 0.01 0.33 -0.51 4.01 3.87 1dc2A11 ALA 102 H 0.11 0.10 -0.12 -0.55 8.40 7.94 1dc2A11 ALA 102 HA 0.06 0.03 0.29 -0.75 4.34 3.96 1dc2A11 ALA 102 HB3 0.10 0.09 -0.57 -0.04 1.41 0.99 1dc2A11 ARG 103 H 0.04 0.12 0.03 -0.55 8.46 8.09 1dc2A11 ARG 103 HA 0.01 0.03 0.44 -0.75 4.34 4.06 1dc2A11 ARG 103 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 1dc2A11 ARG 103 HB3 0.02 0.03 0.14 -0.04 1.80 1.95 1dc2A11 ARG 103 HG2 0.00 -0.25 -0.23 -0.04 1.67 1.16 1dc2A11 ARG 103 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 1dc2A11 ARG 103 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1dc2A11 ARG 103 HD3 0.01 -0.01 -0.14 -0.04 3.22 3.04 1dc2A11 LEU 104 H -0.08 0.20 0.26 -0.55 8.37 8.21 1dc2A11 LEU 104 HA -0.03 0.08 0.72 -0.75 4.35 4.37 1dc2A11 LEU 104 HB2 -0.27 0.07 0.23 -0.04 1.64 1.63 1dc2A11 LEU 104 HB3 -0.18 0.10 0.06 -0.04 1.64 1.57 1dc2A11 LEU 104 HG -0.05 -0.11 0.05 -0.04 1.64 1.48 1dc2A11 LEU 104 HD13 -0.04 0.00 -0.12 -0.04 0.93 0.74 1dc2A11 LEU 104 HD23 -0.20 -0.02 -0.09 -0.04 0.89 0.54 1dc2A11 ASP 105 H -0.02 0.03 -0.30 -0.55 8.40 7.55 1dc2A11 ASP 105 HA -0.02 0.27 0.84 -0.75 4.63 4.96 1dc2A11 ASP 105 HB2 -0.05 -0.04 -0.16 -0.04 2.71 2.42 1dc2A11 ASP 105 HB3 -0.02 -0.02 0.13 -0.04 2.70 2.76 1dc2A11 VAL 106 H 0.05 0.09 -0.24 -0.55 8.24 7.59 1dc2A11 VAL 106 HA 0.02 0.20 0.78 -0.75 4.13 4.38 1dc2A11 VAL 106 HB 0.04 -0.02 -0.05 -0.04 2.12 2.05 1dc2A11 VAL 106 HG13 0.14 0.02 -0.11 -0.04 0.97 0.98 1dc2A11 VAL 106 HG23 -0.00 0.04 0.12 -0.04 0.95 1.07 1dc2A11 ARG 107 H 0.02 0.19 0.19 -0.55 8.46 8.30 1dc2A11 ARG 107 HA 0.10 0.36 0.83 -0.75 4.34 4.88 1dc2A11 ARG 107 HB2 0.01 -0.05 -0.11 -0.04 1.90 1.71 1dc2A11 ARG 107 HB3 0.05 0.03 -0.16 -0.04 1.80 1.68 1dc2A11 ARG 107 HG2 0.04 0.24 -0.46 -0.04 1.67 1.45 1dc2A11 ARG 107 HG3 0.02 -0.12 -0.39 -0.04 1.67 1.14 1dc2A11 ARG 107 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.08 1dc2A11 ARG 107 HD3 0.04 0.03 -0.10 -0.04 3.22 3.15 1dc2A11 ASP 108 H 0.10 0.63 -0.10 -0.55 8.40 8.49 1dc2A11 ASP 108 HA -0.13 0.26 0.37 -0.75 4.63 4.38 1dc2A11 ASP 108 HB2 0.14 -0.03 0.02 -0.04 2.71 2.80 1dc2A11 ASP 108 HB3 0.17 -0.11 0.26 -0.04 2.70 2.98 1dc2A11 ALA 109 H -0.13 0.64 -0.35 -0.55 8.40 8.01 1dc2A11 ALA 109 HA -0.20 0.01 0.17 -0.75 4.34 3.56 1dc2A11 ALA 109 HB3 -0.69 0.04 -0.32 -0.04 1.41 0.40 1dc2A11 TRP 110 H -0.34 0.75 0.39 -0.55 7.97 8.22 1dc2A11 TRP 110 HA 0.01 0.07 0.42 -0.75 4.62 4.37 1dc2A11 TRP 110 HB2 0.01 -0.15 0.22 -0.04 3.23 3.27 1dc2A11 TRP 110 HB3 0.01 -0.00 0.04 -0.04 3.23 3.24 1dc2A11 TRP 110 HD1 0.00 0.02 0.02 -0.04 7.22 7.22 1dc2A11 TRP 110 HE1 0.00 -0.00 0.02 -0.04 10.20 10.18 1dc2A11 TRP 110 HE3 0.01 -0.06 0.15 -0.04 7.59 7.65 1dc2A11 TRP 110 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 1dc2A11 TRP 110 HZ3 0.00 -0.04 0.04 -0.04 7.13 7.10 1dc2A11 TRP 110 HH2 0.00 -0.03 0.00 -0.04 7.19 7.12 1dc2A11 GLY 111 H 0.27 -0.05 -0.09 -0.55 8.43 8.02 1dc2A11 GLY 111 HA2 0.09 0.11 0.21 -0.51 4.01 3.91 1dc2A11 GLY 111 HA3 0.12 0.08 0.29 -0.51 4.01 3.99 1dc2A11 ARG 112 H 0.22 -0.04 0.12 -0.55 8.46 8.21 1dc2A11 ARG 112 HA 0.10 0.04 0.36 -0.75 4.34 4.09 1dc2A11 ARG 112 HB2 0.24 -0.03 0.19 -0.04 1.90 2.25 1dc2A11 ARG 112 HB3 0.18 0.07 0.01 -0.04 1.80 2.02 1dc2A11 ARG 112 HG2 0.12 0.03 0.06 -0.04 1.67 1.84 1dc2A11 ARG 112 HG3 0.11 0.01 0.09 -0.04 1.67 1.84 1dc2A11 ARG 112 HD2 0.15 -0.00 0.07 -0.04 3.22 3.39 1dc2A11 ARG 112 HD3 0.29 0.02 0.08 -0.04 3.22 3.56 1dc2A11 LEU 113 H 0.09 0.07 0.22 -0.55 8.37 8.20 1dc2A11 LEU 113 HA 0.14 0.35 0.92 -0.75 4.35 5.00 1dc2A11 LEU 113 HB2 0.03 0.00 0.06 -0.04 1.64 1.69 1dc2A11 LEU 113 HB3 -0.01 -0.28 0.03 -0.04 1.64 1.33 1dc2A11 LEU 113 HG 0.04 0.24 0.20 -0.04 1.64 2.08 1dc2A11 LEU 113 HD13 0.04 0.02 -0.04 -0.04 0.93 0.91 1dc2A11 LEU 113 HD23 -0.01 -0.03 0.05 -0.04 0.89 0.85 1dc2A11 PRO 114 HA -0.98 0.10 0.39 -0.51 4.44 3.44 1dc2A11 PRO 114 HB2 -0.29 0.08 -0.13 -0.04 2.28 1.89 1dc2A11 PRO 114 HB3 -1.02 -0.03 -0.12 -0.04 2.02 0.80 1dc2A11 PRO 114 HG2 -0.15 0.03 0.12 -0.04 2.03 1.99 1dc2A11 PRO 114 HG3 -0.12 0.12 0.02 -0.04 2.03 2.01 1dc2A11 PRO 114 HD2 -0.06 0.19 0.24 -0.04 3.68 4.01 1dc2A11 PRO 114 HD3 0.00 0.23 0.10 -0.04 3.65 3.94 1dc2A11 VAL 115 H -0.11 0.30 -0.02 -0.55 8.24 7.85 1dc2A11 VAL 115 HA -0.02 0.05 0.36 -0.75 4.13 3.76 1dc2A11 VAL 115 HB -0.05 0.09 0.04 -0.04 2.12 2.16 1dc2A11 VAL 115 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 1dc2A11 VAL 115 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.97 1dc2A11 ASP 116 H -0.03 0.06 -0.65 -0.55 8.40 7.23 1dc2A11 ASP 116 HA 0.01 0.07 0.33 -0.75 4.63 4.28 1dc2A11 ASP 116 HB2 0.03 -0.02 0.13 -0.04 2.71 2.80 1dc2A11 ASP 116 HB3 0.05 0.08 -0.01 -0.04 2.70 2.78 1dc2A11 LEU 117 H 0.01 0.34 -0.29 -0.55 8.37 7.88 1dc2A11 LEU 117 HA 0.06 0.06 0.40 -0.75 4.35 4.12 1dc2A11 LEU 117 HB2 0.05 0.11 0.18 -0.04 1.64 1.93 1dc2A11 LEU 117 HB3 0.11 0.01 -0.09 -0.04 1.64 1.63 1dc2A11 LEU 117 HG 0.13 0.00 0.03 -0.04 1.64 1.77 1dc2A11 LEU 117 HD13 0.09 0.02 0.07 -0.04 0.93 1.07 1dc2A11 LEU 117 HD23 0.12 -0.03 -0.03 -0.04 0.89 0.91 1dc2A11 ALA 118 H 0.04 0.26 -0.55 -0.55 8.40 7.61 1dc2A11 ALA 118 HA 0.28 0.17 0.48 -0.75 4.34 4.52 1dc2A11 ALA 118 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 1dc2A11 GLU 119 H 0.01 0.57 0.07 -0.55 8.60 8.71 1dc2A11 GLU 119 HA -0.02 -0.03 0.31 -0.75 4.29 3.80 1dc2A11 GLU 119 HB2 -0.00 0.09 0.09 -0.04 2.09 2.22 1dc2A11 GLU 119 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1dc2A11 GLU 119 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 1dc2A11 GLU 119 HG3 -0.00 0.02 -0.03 -0.04 2.34 2.29 1dc2A11 GLU 120 H -0.02 0.26 -0.61 -0.55 8.60 7.68 1dc2A11 GLU 120 HA -0.03 0.05 0.45 -0.75 4.29 4.01 1dc2A11 GLU 120 HB2 0.00 0.09 0.13 -0.04 2.09 2.27 1dc2A11 GLU 120 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 1dc2A11 GLU 120 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1dc2A11 GLU 120 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 1dc2A11 LEU 121 H -0.14 0.33 -0.09 -0.55 8.37 7.93 1dc2A11 LEU 121 HA -0.15 0.09 0.55 -0.75 4.35 4.08 1dc2A11 LEU 121 HB2 -0.58 0.11 0.17 -0.04 1.64 1.29 1dc2A11 LEU 121 HB3 -0.55 -0.02 0.11 -0.04 1.64 1.14 1dc2A11 LEU 121 HG -0.01 -0.09 0.02 -0.04 1.64 1.52 1dc2A11 LEU 121 HD13 0.23 -0.01 0.13 -0.04 0.93 1.25 1dc2A11 LEU 121 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 1dc2A11 GLY 122 H -0.19 0.19 -0.69 -0.55 8.43 7.19 1dc2A11 GLY 122 HA2 -0.08 -0.02 0.25 -0.51 4.01 3.65 1dc2A11 GLY 122 HA3 -0.11 0.09 0.51 -0.51 4.01 3.99 1dc2A11 HIS 123 H -0.16 0.76 -0.03 -0.55 8.41 8.43 1dc2A11 HIS 123 HA 0.01 0.22 0.61 -0.75 4.63 4.72 1dc2A11 HIS 123 HB2 0.02 -0.14 0.21 -0.04 3.26 3.31 1dc2A11 HIS 123 HB3 0.02 -0.17 0.22 -0.04 3.20 3.23 1dc2A11 HIS 123 HD2 0.03 -0.02 -0.11 -0.04 6.97 6.83 1dc2A11 HIS 123 HE1 0.03 0.04 -0.15 -0.04 7.75 7.62 1dc2A11 ARG 124 H 0.04 0.58 -0.51 -0.55 8.46 8.02 1dc2A11 ARG 124 HA 0.03 0.01 0.24 -0.75 4.34 3.86 1dc2A11 ARG 124 HB2 0.02 0.05 0.09 -0.04 1.90 2.03 1dc2A11 ARG 124 HB3 0.02 0.03 -0.03 -0.04 1.80 1.77 1dc2A11 ARG 124 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 1dc2A11 ARG 124 HG3 0.00 0.09 -0.02 -0.04 1.67 1.71 1dc2A11 ARG 124 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 1dc2A11 ARG 124 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1dc2A11 ASP 125 H 0.05 0.15 -0.41 -0.55 8.40 7.64 1dc2A11 ASP 125 HA 0.02 0.07 0.35 -0.75 4.63 4.31 1dc2A11 ASP 125 HB2 0.01 0.03 0.07 -0.04 2.71 2.77 1dc2A11 ASP 125 HB3 -0.03 -0.02 -0.06 -0.04 2.70 2.54 1dc2A11 VAL 126 H 0.07 0.19 -0.19 -0.55 8.24 7.76 1dc2A11 VAL 126 HA 0.10 0.04 0.48 -0.75 4.13 4.00 1dc2A11 VAL 126 HB 0.09 0.03 0.09 -0.04 2.12 2.29 1dc2A11 VAL 126 HG13 0.07 0.01 -0.06 -0.04 0.97 0.95 1dc2A11 VAL 126 HG23 -0.02 -0.01 -0.36 -0.04 0.95 0.52 1dc2A11 ALA 127 H 0.09 0.96 0.02 -0.55 8.40 8.93 1dc2A11 ALA 127 HA 0.04 -0.05 0.37 -0.75 4.34 3.94 1dc2A11 ALA 127 HB3 0.04 0.04 -0.16 -0.04 1.41 1.29 1dc2A11 ARG 128 H 0.05 0.60 -0.19 -0.55 8.46 8.38 1dc2A11 ARG 128 HA 0.03 0.02 0.33 -0.75 4.34 3.95 1dc2A11 ARG 128 HB2 0.06 0.19 0.16 -0.04 1.90 2.27 1dc2A11 ARG 128 HB3 0.06 -0.03 -0.02 -0.04 1.80 1.77 1dc2A11 ARG 128 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1dc2A11 ARG 128 HG3 0.03 -0.09 0.08 -0.04 1.67 1.64 1dc2A11 ARG 128 HD2 0.02 -0.10 -0.07 -0.04 3.22 3.03 1dc2A11 ARG 128 HD3 0.03 0.03 -0.10 -0.04 3.22 3.14 1dc2A11 TYR 129 H 0.17 0.33 -0.20 -0.55 8.29 8.04 1dc2A11 TYR 129 HA 0.01 0.03 0.39 -0.75 4.56 4.23 1dc2A11 TYR 129 HB2 0.01 0.03 0.14 -0.04 3.06 3.19 1dc2A11 TYR 129 HB3 0.01 0.05 0.13 -0.04 2.98 3.13 1dc2A11 TYR 129 HD2 0.02 0.00 -0.05 -0.04 7.15 7.08 1dc2A11 TYR 129 HE2 0.07 0.01 -0.15 -0.04 6.85 6.73 1dc2A11 LEU 130 H 0.08 0.67 -0.29 -0.55 8.37 8.28 1dc2A11 LEU 130 HA -0.11 0.01 0.38 -0.75 4.35 3.87 1dc2A11 LEU 130 HB2 0.01 0.14 0.24 -0.04 1.64 1.99 1dc2A11 LEU 130 HB3 -0.04 -0.11 0.03 -0.04 1.64 1.48 1dc2A11 LEU 130 HG 0.07 0.03 -0.02 -0.04 1.64 1.68 1dc2A11 LEU 130 HD13 -0.01 -0.07 -0.35 -0.04 0.93 0.46 1dc2A11 LEU 130 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 1dc2A11 ARG 131 H -0.03 0.54 0.13 -0.55 8.46 8.55 1dc2A11 ARG 131 HA -0.05 0.01 0.28 -0.75 4.34 3.82 1dc2A11 ARG 131 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 1dc2A11 ARG 131 HB3 -0.02 0.05 -0.03 -0.04 1.80 1.77 1dc2A11 ARG 131 HG2 -0.03 0.06 0.03 -0.04 1.67 1.70 1dc2A11 ARG 131 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.61 1dc2A11 ARG 131 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.12 1dc2A11 ARG 131 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.16 1dc2A11 ALA 132 H -0.09 0.17 -0.97 -0.55 8.40 6.96 1dc2A11 ALA 132 HA -0.06 0.06 0.55 -0.75 4.34 4.14 1dc2A11 ALA 132 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 1dc2A11 ALA 133 H -0.34 0.69 0.17 -0.55 8.40 8.38 1dc2A11 ALA 133 HA -0.22 0.04 0.61 -0.75 4.34 4.02 1dc2A11 ALA 133 HB3 -0.61 -0.03 0.15 -0.04 1.41 0.87 1dc2A11 ALA 134 H -0.15 0.41 -0.62 -0.55 8.40 7.48 1dc2A11 ALA 134 HA -0.13 0.02 0.62 -0.75 4.34 4.10 1dc2A11 ALA 134 HB3 -0.10 -0.05 0.04 -0.04 1.41 1.26 1dc2A11 GLY 135 H -0.09 0.15 -0.36 -0.55 8.43 7.58 1dc2A11 GLY 135 HA2 -0.04 -0.02 0.29 -0.51 4.01 3.73 1dc2A11 GLY 135 HA3 -0.03 -0.05 0.40 -0.51 4.01 3.82 1dc2A11 GLY 136 H -0.02 0.00 0.22 -0.55 8.43 8.09 1dc2A11 GLY 136 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1dc2A11 GLY 136 HA3 -0.02 0.32 0.86 -0.51 4.01 4.66 1dc2A11 THR 137 H -0.01 -0.05 0.06 -0.55 8.28 7.73 1dc2A11 THR 137 HA 0.00 0.01 0.29 -0.75 4.39 3.94 1dc2A11 THR 137 HB 0.02 -0.16 0.05 -0.04 4.32 4.19 1dc2A11 THR 137 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 1dc2A11 ARG 138 H -0.01 0.06 -0.12 -0.55 8.46 7.85 1dc2A11 ARG 138 HA -0.00 0.12 0.39 -0.75 4.34 4.09 1dc2A11 ARG 138 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.93 1dc2A11 ARG 138 HB3 -0.00 -0.01 0.13 -0.04 1.80 1.88 1dc2A11 ARG 138 HG2 -0.01 0.06 -0.00 -0.04 1.67 1.68 1dc2A11 ARG 138 HG3 -0.01 0.05 0.00 -0.04 1.67 1.67 1dc2A11 ARG 138 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1dc2A11 ARG 138 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1dc2A11 GLY 139 H 0.00 0.30 0.34 -0.55 8.43 8.52 1dc2A11 GLY 139 HA2 0.01 -0.01 0.34 -0.51 4.01 3.83 1dc2A11 GLY 139 HA3 0.01 0.09 0.61 -0.51 4.01 4.21 1dc2A11 SER 140 H 0.01 0.56 0.24 -0.55 8.46 8.72 1dc2A11 SER 140 HA 0.02 0.15 0.61 -0.75 4.49 4.52 1dc2A11 SER 140 HB2 0.04 0.07 -0.42 -0.04 3.95 3.61 1dc2A11 SER 140 HB3 0.06 -0.14 -0.06 -0.04 3.93 3.75 1dc2A11 ASN 141 H 0.02 0.13 0.04 -0.55 8.53 8.19 1dc2A11 ASN 141 HA -0.05 0.29 0.83 -0.75 4.76 5.07 1dc2A11 ASN 141 HB2 -0.09 -0.06 0.02 -0.04 2.88 2.71 1dc2A11 ASN 141 HB3 -0.19 0.02 0.24 -0.04 2.79 2.81 1dc2A11 ASN 141 HD21 -0.04 -0.04 -0.05 -0.04 7.03 6.85 1dc2A11 ASN 141 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.65 1dc2A11 HIS 142 H 0.06 0.02 -0.18 -0.55 8.41 7.76 1dc2A11 HIS 142 HA 0.00 0.25 0.85 -0.75 4.63 4.98 1dc2A11 HIS 142 HB2 0.00 -0.12 0.02 -0.04 3.26 3.13 1dc2A11 HIS 142 HB3 0.00 0.08 0.02 -0.04 3.20 3.26 1dc2A11 HIS 142 HD2 0.00 0.02 0.03 -0.04 6.97 6.98 1dc2A11 HIS 142 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 1dc2A11 ALA 143 H 0.13 0.10 -0.00 -0.55 8.40 8.08 1dc2A11 ALA 143 HA 0.04 0.09 0.45 -0.75 4.34 4.17 1dc2A11 ALA 143 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 1dc2A11 ARG 144 H 0.04 -0.04 -0.01 -0.55 8.46 7.90 1dc2A11 ARG 144 HA 0.02 -0.04 0.27 -0.75 4.34 3.83 1dc2A11 ARG 144 HB2 0.02 -0.04 -0.63 -0.04 1.90 1.20 1dc2A11 ARG 144 HB3 0.01 0.23 0.05 -0.04 1.80 2.05 1dc2A11 ARG 144 HG2 0.01 0.03 0.05 -0.04 1.67 1.71 1dc2A11 ARG 144 HG3 0.01 -0.07 0.03 -0.04 1.67 1.60 1dc2A11 ARG 144 HD2 0.00 -0.14 0.03 -0.04 3.22 3.06 1dc2A11 ARG 144 HD3 0.01 0.05 -0.08 -0.04 3.22 3.16 1dc2A11 ILE 145 H 0.01 0.03 0.08 -0.55 8.25 7.82 1dc2A11 ILE 145 HA 0.00 -0.06 0.29 -0.75 4.18 3.66 1dc2A11 ILE 145 HB 0.01 -0.02 0.11 -0.04 1.89 1.94 1dc2A11 ILE 145 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1dc2A11 ILE 145 HG13 0.00 0.05 -0.08 -0.04 1.21 1.14 1dc2A11 ILE 145 HG23 0.01 0.03 0.02 -0.04 0.93 0.94 1dc2A11 ILE 145 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1dc2A11 ASP 146 H -0.00 -0.01 0.09 -0.55 8.40 7.92 1dc2A11 ASP 146 HA -0.01 -0.10 0.40 -0.75 4.63 4.17 1dc2A11 ASP 146 HB2 0.00 -0.05 -0.64 -0.04 2.71 1.98 1dc2A11 ASP 146 HB3 0.00 0.10 0.06 -0.04 2.70 2.82 1dc2A11 ALA 147 H -0.01 -0.06 0.07 -0.55 8.40 7.85 1dc2A11 ALA 147 HA 0.01 0.01 0.30 -0.75 4.34 3.91 1dc2A11 ALA 147 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1dc2A11 ALA 148 H 0.02 0.01 0.16 -0.55 8.40 8.04 1dc2A11 ALA 148 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1dc2A11 ALA 148 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1dc2A11 GLU 149 H 0.01 0.06 0.17 -0.55 8.60 8.29 1dc2A11 GLU 149 HA 0.01 0.10 0.62 -0.75 4.29 4.26 1dc2A11 GLU 149 HB2 0.00 -0.03 0.04 -0.04 2.09 2.07 1dc2A11 GLU 149 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 1dc2A11 GLU 149 HG2 0.01 -0.03 0.22 -0.04 2.34 2.49 1dc2A11 GLU 149 HG3 0.01 -0.00 -0.06 -0.04 2.34 2.24 1dc2A11 GLY 150 H 0.01 0.14 0.06 -0.55 8.43 8.09 1dc2A11 GLY 150 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1dc2A11 GLY 150 HA3 0.01 0.10 0.36 -0.51 4.01 3.98 1dc2A11 PRO 151 HA 0.01 0.04 0.51 -0.51 4.44 4.48 1dc2A11 PRO 151 HB2 0.01 0.06 0.04 -0.04 2.28 2.35 1dc2A11 PRO 151 HB3 0.01 -0.00 0.10 -0.04 2.02 2.08 1dc2A11 PRO 151 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 1dc2A11 PRO 151 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1dc2A11 PRO 151 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 1dc2A11 PRO 151 HD3 0.01 0.09 0.14 -0.04 3.65 3.84 1dc2A11 SER 152 H 0.01 0.13 0.21 -0.55 8.46 8.27 1dc2A11 SER 152 HA 0.02 0.07 0.47 -0.75 4.49 4.29 1dc2A11 SER 152 HB2 0.01 -0.01 0.06 -0.04 3.95 3.98 1dc2A11 SER 152 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 1dc2A11 ASP 153 H 0.01 0.09 0.13 -0.55 8.40 8.08 1dc2A11 ASP 153 HA 0.01 0.01 0.37 -0.75 4.63 4.26 1dc2A11 ASP 153 HB2 0.01 0.02 0.13 -0.04 2.71 2.84 1dc2A11 ASP 153 HB3 0.01 -0.01 0.15 -0.04 2.70 2.81 1dc2A11 ILE 154 H 0.01 0.11 0.08 -0.55 8.25 7.90 1dc2A11 ILE 154 HA 0.01 0.22 0.83 -0.75 4.18 4.48 1dc2A11 ILE 154 HB 0.00 -0.03 0.02 -0.04 1.89 1.85 1dc2A11 ILE 154 HG12 0.01 0.07 0.06 -0.04 1.49 1.58 1dc2A11 ILE 154 HG13 0.01 -0.07 0.21 -0.04 1.21 1.32 1dc2A11 ILE 154 HG23 0.01 0.08 -0.29 -0.04 0.93 0.69 1dc2A11 ILE 154 HD13 0.00 -0.02 0.07 -0.04 0.88 0.90 1dc2A11 PRO 155 HA 0.00 0.03 0.45 -0.51 4.44 4.41 1dc2A11 PRO 155 HB2 0.00 0.03 0.10 -0.04 2.28 2.38 1dc2A11 PRO 155 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1dc2A11 PRO 155 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 1dc2A11 PRO 155 HG3 0.00 0.03 0.03 -0.04 2.03 2.06 1dc2A11 PRO 155 HD2 0.00 0.16 0.08 -0.04 3.68 3.89 1dc2A11 PRO 155 HD3 0.01 0.10 -0.24 -0.04 3.65 3.47 1dc2A11 ASP 156 H 0.00 0.25 0.19 -0.55 8.40 8.30 1dc2A11 ASP 156 HA 0.00 0.15 0.37 -0.75 4.63 4.41 1dc2A11 ASP 156 HB2 0.00 0.11 0.08 -0.04 2.71 2.86 1dc2A11 ASP 156 HB3 0.00 -0.02 0.09 -0.04 2.70 2.74