============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 10 0.840 -26.386 10.148 40.428 -99.200 -91.000 PHE 14 1.000 -16.096 8.337 33.350 -99.200 -91.000 PHE 20 1.000 1.598 1.675 24.310 -99.200 -91.000 TYR 29 0.840 4.241 2.825 33.151 -99.200 -91.000 HIS 38 0.900 5.907 -2.421 35.116 -99.200 -91.000 HIS 44 0.900 4.690 -6.925 36.133 -99.200 -91.000 TYR 45 0.840 6.171 -11.031 29.223 -99.200 -91.000 HIS 50 0.900 -0.797 -10.975 21.304 -99.200 -91.000 TRP 60 1.040 -16.911 -15.012 12.828 -99.200 -91.000 TRP6 60 1.020 -16.741 -13.358 11.154 -99.200 -91.000 TYR 85 0.840 -6.215 25.960 2.212 -99.200 -91.000 HIS 88 0.900 -6.340 24.553 14.497 -99.200 -91.000 PHE 90 1.000 -6.290 29.009 14.823 -99.200 -91.000 HIS 99 0.900 -3.970 28.366 9.892 -99.200 -91.000 HIS 105 0.900 -4.237 26.777 5.501 -99.200 -91.000 TYR 106 0.840 -2.495 35.242 2.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmiA3 GLY 1 HA2 -0.00 -0.10 0.24 -0.51 4.01 3.64 2dmiA3 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 2dmiA3 SER 2 H -0.00 0.10 0.13 -0.55 8.46 8.14 2dmiA3 SER 2 HA -0.00 0.23 0.92 -0.75 4.49 4.88 2dmiA3 SER 2 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 2dmiA3 SER 2 HB3 -0.00 -0.03 0.14 -0.04 3.93 4.00 2dmiA3 SER 3 H -0.00 0.27 0.22 -0.55 8.46 8.41 2dmiA3 SER 3 HA -0.00 0.09 0.50 -0.75 4.49 4.33 2dmiA3 SER 3 HB2 -0.00 -0.02 -0.18 -0.04 3.95 3.71 2dmiA3 SER 3 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.92 2dmiA3 GLY 4 H -0.01 0.28 0.20 -0.55 8.43 8.35 2dmiA3 GLY 4 HA2 -0.01 0.08 0.46 -0.51 4.01 4.03 2dmiA3 GLY 4 HA3 -0.01 0.05 0.33 -0.51 4.01 3.87 2dmiA3 SER 5 H -0.01 0.18 0.04 -0.55 8.46 8.12 2dmiA3 SER 5 HA -0.02 -0.01 0.52 -0.75 4.49 4.23 2dmiA3 SER 5 HB2 -0.03 0.06 0.08 -0.04 3.95 4.02 2dmiA3 SER 5 HB3 -0.02 0.15 -0.03 -0.04 3.93 3.99 2dmiA3 SER 6 H -0.02 0.08 0.14 -0.55 8.46 8.11 2dmiA3 SER 6 HA -0.02 0.06 0.53 -0.75 4.49 4.31 2dmiA3 SER 6 HB2 -0.01 -0.00 0.13 -0.04 3.95 4.02 2dmiA3 SER 6 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.92 2dmiA3 GLY 7 H -0.02 0.04 0.14 -0.55 8.43 8.04 2dmiA3 GLY 7 HA2 -0.02 -0.04 0.39 -0.51 4.01 3.84 2dmiA3 GLY 7 HA3 -0.03 0.12 0.52 -0.51 4.01 4.11 2dmiA3 LYS 8 H -0.03 0.12 0.04 -0.55 8.42 8.00 2dmiA3 LYS 8 HA -0.10 0.27 0.91 -0.75 4.32 4.65 2dmiA3 LYS 8 HB2 -0.02 -0.05 -0.04 -0.04 1.87 1.72 2dmiA3 LYS 8 HB3 -0.00 -0.02 0.22 -0.04 1.79 1.95 2dmiA3 LYS 8 HG2 -0.04 0.08 0.03 -0.04 1.46 1.49 2dmiA3 LYS 8 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 2dmiA3 LYS 8 HD2 0.10 -0.01 -0.07 -0.04 1.69 1.67 2dmiA3 LYS 8 HD3 0.04 -0.05 -0.12 -0.04 1.68 1.51 2dmiA3 LYS 8 HE2 -0.21 -0.06 -0.36 -0.04 2.99 2.31 2dmiA3 LYS 8 HE3 -0.24 0.06 -0.19 -0.04 2.99 2.58 2dmiA3 LEU 9 H -0.15 0.30 0.01 -0.55 8.37 7.98 2dmiA3 LEU 9 HA -0.01 0.22 0.89 -0.75 4.35 4.70 2dmiA3 LEU 9 HB2 -0.06 0.03 -0.01 -0.04 1.64 1.56 2dmiA3 LEU 9 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.55 2dmiA3 LEU 9 HG -0.02 -0.12 -0.41 -0.04 1.64 1.04 2dmiA3 LEU 9 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 2dmiA3 LEU 9 HD23 0.02 0.03 -0.00 -0.04 0.89 0.89 2dmiA3 TYR 10 H 0.09 0.16 -0.02 -0.55 8.29 7.97 2dmiA3 TYR 10 HA -0.00 0.22 0.83 -0.75 4.56 4.85 2dmiA3 TYR 10 HB2 0.01 -0.03 0.02 -0.04 3.06 3.03 2dmiA3 TYR 10 HB3 0.00 0.06 0.18 -0.04 2.98 3.18 2dmiA3 TYR 10 HD2 0.00 -0.02 -0.08 -0.04 7.15 7.01 2dmiA3 TYR 10 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.76 2dmiA3 GLY 11 H 0.01 0.11 -0.16 -0.55 8.43 7.84 2dmiA3 GLY 11 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 2dmiA3 GLY 11 HA3 -0.00 0.08 0.32 -0.51 4.01 3.90 2dmiA3 SER 12 H -0.01 0.10 -0.06 -0.55 8.46 7.95 2dmiA3 SER 12 HA -0.21 0.26 0.94 -0.75 4.49 4.72 2dmiA3 SER 12 HB2 0.15 0.00 0.10 -0.04 3.95 4.16 2dmiA3 SER 12 HB3 0.08 0.10 -0.10 -0.04 3.93 3.96 2dmiA3 ILE 13 H -0.23 0.26 -0.09 -0.55 8.25 7.65 2dmiA3 ILE 13 HA -0.04 0.17 0.62 -0.75 4.18 4.18 2dmiA3 ILE 13 HB -0.11 0.03 0.13 -0.04 1.89 1.91 2dmiA3 ILE 13 HG12 -0.04 0.01 -0.08 -0.04 1.49 1.34 2dmiA3 ILE 13 HG13 -0.09 -0.09 -0.12 -0.04 1.21 0.87 2dmiA3 ILE 13 HG23 -0.02 0.01 0.05 -0.04 0.93 0.92 2dmiA3 ILE 13 HD13 -0.05 0.02 -0.02 -0.04 0.88 0.79 2dmiA3 PHE 14 H -0.01 0.20 -0.73 -0.55 8.34 7.24 2dmiA3 PHE 14 HA 0.00 0.06 0.44 -0.75 4.62 4.38 2dmiA3 PHE 14 HB2 0.01 0.00 0.11 -0.04 3.15 3.23 2dmiA3 PHE 14 HB3 0.00 0.03 0.00 -0.04 3.06 3.06 2dmiA3 PHE 14 HD2 0.01 0.03 -0.00 -0.04 7.28 7.27 2dmiA3 PHE 14 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 2dmiA3 PHE 14 HZ -0.00 0.02 -0.00 -0.04 7.32 7.29 2dmiA3 THR 15 H 0.12 0.30 0.30 -0.55 8.28 8.45 2dmiA3 THR 15 HA 0.07 0.06 0.72 -0.75 4.39 4.49 2dmiA3 THR 15 HB 0.03 0.03 0.01 -0.04 4.32 4.34 2dmiA3 THR 15 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.15 2dmiA3 GLY 16 H 0.04 0.07 0.10 -0.55 8.43 8.10 2dmiA3 GLY 16 HA2 0.03 -0.02 0.37 -0.51 4.01 3.88 2dmiA3 GLY 16 HA3 0.03 0.13 0.51 -0.51 4.01 4.17 2dmiA3 ALA 17 H 0.03 0.18 0.19 -0.55 8.40 8.24 2dmiA3 ALA 17 HA 0.03 0.19 0.54 -0.75 4.34 4.35 2dmiA3 ALA 17 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 2dmiA3 SER 18 H 0.01 0.24 0.08 -0.55 8.46 8.24 2dmiA3 SER 18 HA 0.04 0.10 0.94 -0.75 4.49 4.82 2dmiA3 SER 18 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 2dmiA3 SER 18 HB3 0.04 0.14 -0.03 -0.04 3.93 4.04 2dmiA3 LYS 19 H 0.07 0.15 0.17 -0.55 8.42 8.25 2dmiA3 LYS 19 HA -0.11 0.06 0.46 -0.75 4.32 3.98 2dmiA3 LYS 19 HB2 0.22 0.15 0.33 -0.04 1.87 2.52 2dmiA3 LYS 19 HB3 -0.22 -0.07 0.05 -0.04 1.79 1.51 2dmiA3 LYS 19 HG2 0.05 -0.03 0.10 -0.04 1.46 1.55 2dmiA3 LYS 19 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 2dmiA3 LYS 19 HD2 0.06 -0.07 0.11 -0.04 1.69 1.75 2dmiA3 LYS 19 HD3 0.11 0.08 0.18 -0.04 1.68 2.01 2dmiA3 LYS 19 HE2 0.04 -0.02 0.02 -0.04 2.99 3.00 2dmiA3 LYS 19 HE3 0.04 -0.00 0.02 -0.04 2.99 3.01 2dmiA3 PHE 20 H 0.29 0.35 0.11 -0.55 8.34 8.54 2dmiA3 PHE 20 HA 0.05 0.24 0.89 -0.75 4.62 5.04 2dmiA3 PHE 20 HB2 0.11 -0.03 -0.08 -0.04 3.15 3.10 2dmiA3 PHE 20 HB3 0.09 -0.05 0.00 -0.04 3.06 3.06 2dmiA3 PHE 20 HD2 0.06 0.07 -0.14 -0.04 7.28 7.23 2dmiA3 PHE 20 HE2 0.04 0.04 0.02 -0.04 7.38 7.44 2dmiA3 PHE 20 HZ 0.03 0.03 0.02 -0.04 7.32 7.36 2dmiA3 ARG 21 H 0.21 0.14 0.09 -0.55 8.46 8.35 2dmiA3 ARG 21 HA 0.09 0.07 0.70 -0.75 4.34 4.44 2dmiA3 ARG 21 HB2 0.05 -0.03 -0.06 -0.04 1.90 1.83 2dmiA3 ARG 21 HB3 0.05 0.15 -0.13 -0.04 1.80 1.82 2dmiA3 ARG 21 HG2 0.03 -0.01 -0.09 -0.04 1.67 1.56 2dmiA3 ARG 21 HG3 0.04 -0.01 -0.87 -0.04 1.67 0.79 2dmiA3 ARG 21 HD2 0.01 0.00 -0.14 -0.04 3.22 3.05 2dmiA3 ARG 21 HD3 0.02 0.03 -0.11 -0.04 3.22 3.12 2dmiA3 CYS 22 H 0.08 0.54 0.15 -0.55 8.50 8.72 2dmiA3 CYS 22 HA 0.18 -0.10 0.47 -0.75 4.58 4.38 2dmiA3 CYS 22 HB2 0.16 0.06 0.11 -0.04 2.97 3.26 2dmiA3 CYS 22 HB3 0.15 0.19 0.08 -0.04 2.97 3.35 2dmiA3 LYS 23 H 0.14 0.29 0.17 -0.55 8.42 8.47 2dmiA3 LYS 23 HA 0.06 0.11 0.42 -0.75 4.32 4.15 2dmiA3 LYS 23 HB2 0.11 0.21 0.02 -0.04 1.87 2.17 2dmiA3 LYS 23 HB3 0.08 -0.14 0.19 -0.04 1.79 1.88 2dmiA3 LYS 23 HG2 0.04 0.00 -0.02 -0.04 1.46 1.44 2dmiA3 LYS 23 HG3 0.05 -0.01 0.05 -0.04 1.46 1.51 2dmiA3 LYS 23 HD2 0.08 0.05 0.05 -0.04 1.69 1.83 2dmiA3 LYS 23 HD3 0.06 -0.04 -0.02 -0.04 1.68 1.64 2dmiA3 LYS 23 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2dmiA3 LYS 23 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 2dmiA3 ASP 24 H 0.04 0.04 0.12 -0.55 8.40 8.05 2dmiA3 ASP 24 HA -0.07 0.07 0.35 -0.75 4.63 4.23 2dmiA3 ASP 24 HB2 -0.24 -0.04 0.20 -0.04 2.71 2.59 2dmiA3 ASP 24 HB3 -0.62 -0.14 0.11 -0.04 2.70 2.01 2dmiA3 CYS 25 H 0.13 -0.06 -0.16 -0.55 8.50 7.86 2dmiA3 CYS 25 HA 0.04 0.21 0.74 -0.75 4.58 4.82 2dmiA3 CYS 25 HB2 0.13 0.01 0.04 -0.04 2.97 3.11 2dmiA3 CYS 25 HB3 0.33 0.02 -0.00 -0.04 2.97 3.27 2dmiA3 SER 26 H 0.03 0.13 0.07 -0.55 8.46 8.14 2dmiA3 SER 26 HA 0.02 0.29 0.52 -0.75 4.49 4.56 2dmiA3 SER 26 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 2dmiA3 SER 26 HB3 -0.00 0.00 0.17 -0.04 3.93 4.06 2dmiA3 ALA 27 H 0.01 0.23 -0.96 -0.55 8.40 7.13 2dmiA3 ALA 27 HA -0.15 0.16 0.81 -0.75 4.34 4.41 2dmiA3 ALA 27 HB3 -0.22 -0.02 -0.04 -0.04 1.41 1.09 2dmiA3 ALA 28 H -0.23 0.21 0.17 -0.55 8.40 8.01 2dmiA3 ALA 28 HA -0.05 0.05 0.90 -0.75 4.34 4.49 2dmiA3 ALA 28 HB3 -0.03 0.10 0.06 -0.04 1.41 1.50 2dmiA3 TYR 29 H 0.15 0.32 0.06 -0.55 8.29 8.27 2dmiA3 TYR 29 HA 0.02 0.22 0.84 -0.75 4.56 4.89 2dmiA3 TYR 29 HB2 0.00 -0.04 -0.15 -0.04 3.06 2.83 2dmiA3 TYR 29 HB3 -0.01 -0.09 -0.01 -0.04 2.98 2.82 2dmiA3 TYR 29 HD2 -0.03 -0.08 -0.13 -0.04 7.15 6.86 2dmiA3 TYR 29 HE2 -0.24 -0.00 -0.09 -0.04 6.85 6.47 2dmiA3 ASP 30 H 0.20 0.16 0.16 -0.55 8.40 8.38 2dmiA3 ASP 30 HA 0.15 0.07 0.66 -0.75 4.63 4.76 2dmiA3 ASP 30 HB2 0.09 0.06 0.11 -0.04 2.71 2.92 2dmiA3 ASP 30 HB3 0.09 0.07 0.16 -0.04 2.70 2.97 2dmiA3 THR 31 H 0.10 0.08 0.09 -0.55 8.28 7.99 2dmiA3 THR 31 HA 0.13 0.28 0.94 -0.75 4.39 4.99 2dmiA3 THR 31 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 2dmiA3 THR 31 HG23 0.05 0.06 -0.10 -0.04 1.22 1.19 2dmiA3 LEU 32 H -0.30 0.28 0.13 -0.55 8.37 7.94 2dmiA3 LEU 32 HA -0.98 0.08 0.35 -0.75 4.35 3.04 2dmiA3 LEU 32 HB2 -1.02 0.11 0.13 -0.04 1.64 0.81 2dmiA3 LEU 32 HB3 -0.27 -0.01 0.15 -0.04 1.64 1.47 2dmiA3 LEU 32 HG -0.23 -0.08 -0.21 -0.04 1.64 1.09 2dmiA3 LEU 32 HD13 -0.35 0.01 0.01 -0.04 0.93 0.55 2dmiA3 LEU 32 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.83 2dmiA3 VAL 33 H -0.16 0.14 -0.11 -0.55 8.24 7.56 2dmiA3 VAL 33 HA -0.11 0.07 0.33 -0.75 4.13 3.66 2dmiA3 VAL 33 HB -0.08 0.09 -0.00 -0.04 2.12 2.09 2dmiA3 VAL 33 HG13 -0.05 0.02 0.05 -0.04 0.97 0.95 2dmiA3 VAL 33 HG23 -0.07 -0.02 -0.09 -0.04 0.95 0.72 2dmiA3 GLU 34 H -0.17 0.11 -0.51 -0.55 8.60 7.49 2dmiA3 GLU 34 HA -0.26 0.09 0.41 -0.75 4.29 3.77 2dmiA3 GLU 34 HB2 -0.18 0.09 0.11 -0.04 2.09 2.06 2dmiA3 GLU 34 HB3 -0.57 0.04 -0.01 -0.04 1.99 1.42 2dmiA3 GLU 34 HG2 -0.12 0.07 0.02 -0.04 2.34 2.27 2dmiA3 GLU 34 HG3 -0.08 -0.07 0.01 -0.04 2.34 2.15 2dmiA3 LEU 35 H -0.29 0.31 -0.15 -0.55 8.37 7.69 2dmiA3 LEU 35 HA -0.27 0.08 0.41 -0.75 4.35 3.81 2dmiA3 LEU 35 HB2 0.07 -0.04 -0.03 -0.04 1.64 1.59 2dmiA3 LEU 35 HB3 -0.23 0.05 0.20 -0.04 1.64 1.62 2dmiA3 LEU 35 HG 0.06 0.01 -0.32 -0.04 1.64 1.34 2dmiA3 LEU 35 HD13 0.27 0.00 -0.12 -0.04 0.93 1.04 2dmiA3 LEU 35 HD23 0.12 -0.01 -0.10 -0.04 0.89 0.86 2dmiA3 THR 36 H -0.16 0.66 0.02 -0.55 8.28 8.25 2dmiA3 THR 36 HA -0.02 0.02 0.35 -0.75 4.39 3.98 2dmiA3 THR 36 HB -0.04 0.04 -0.02 -0.04 4.32 4.26 2dmiA3 THR 36 HG23 -0.06 -0.02 -0.04 -0.04 1.22 1.06 2dmiA3 VAL 37 H -0.10 0.42 -0.07 -0.55 8.24 7.94 2dmiA3 VAL 37 HA -0.06 0.01 0.31 -0.75 4.13 3.64 2dmiA3 VAL 37 HB -0.08 0.02 0.13 -0.04 2.12 2.14 2dmiA3 VAL 37 HG13 -0.16 0.02 -0.05 -0.04 0.97 0.74 2dmiA3 VAL 37 HG23 -0.06 -0.01 -0.01 -0.04 0.95 0.84 2dmiA3 HIS 38 H -0.05 0.23 -0.96 -0.55 8.41 7.08 2dmiA3 HIS 38 HA -0.10 0.05 0.64 -0.75 4.63 4.46 2dmiA3 HIS 38 HB2 -0.07 -0.02 0.06 -0.04 3.26 3.19 2dmiA3 HIS 38 HB3 -0.13 0.22 0.20 -0.04 3.20 3.44 2dmiA3 HIS 38 HD2 0.05 -0.01 -0.13 -0.04 6.97 6.84 2dmiA3 HIS 38 HE1 -0.25 0.01 -0.05 -0.04 7.75 7.42 2dmiA3 MET 39 H -0.00 0.62 0.24 -0.55 8.47 8.78 2dmiA3 MET 39 HA -0.29 -0.18 0.38 -0.75 4.52 3.68 2dmiA3 MET 39 HB2 0.02 -0.01 0.12 -0.04 2.15 2.23 2dmiA3 MET 39 HB3 0.03 0.26 -0.09 -0.04 2.03 2.19 2dmiA3 MET 39 HG2 0.20 -0.08 -0.14 -0.04 2.63 2.57 2dmiA3 MET 39 HG3 0.10 0.12 -0.32 -0.04 2.56 2.42 2dmiA3 MET 39 HE3 0.10 0.02 -0.03 -0.04 2.10 2.14 2dmiA3 ASN 40 H -0.08 0.58 -0.20 -0.55 8.53 8.29 2dmiA3 ASN 40 HA -0.06 0.10 0.41 -0.75 4.76 4.46 2dmiA3 ASN 40 HB2 -0.05 0.00 -0.01 -0.04 2.88 2.77 2dmiA3 ASN 40 HB3 -0.03 0.02 -0.07 -0.04 2.79 2.67 2dmiA3 ASN 40 HD21 -0.03 0.12 -0.38 -0.04 7.03 6.69 2dmiA3 ASN 40 HD22 -0.00 -0.07 -0.10 -0.04 7.74 7.53 2dmiA3 GLU 41 H -0.11 0.28 -0.19 -0.55 8.60 8.03 2dmiA3 GLU 41 HA -0.07 -0.00 0.36 -0.75 4.29 3.82 2dmiA3 GLU 41 HB2 -0.12 0.02 0.33 -0.04 2.09 2.28 2dmiA3 GLU 41 HB3 -0.08 -0.04 0.05 -0.04 1.99 1.87 2dmiA3 GLU 41 HG2 -0.06 0.05 0.19 -0.04 2.34 2.48 2dmiA3 GLU 41 HG3 -0.04 -0.08 0.09 -0.04 2.34 2.26 2dmiA3 THR 42 H -0.32 0.43 0.03 -0.55 8.28 7.87 2dmiA3 THR 42 HA -0.12 0.04 0.48 -0.75 4.39 4.04 2dmiA3 THR 42 HB -0.25 -0.03 -0.00 -0.04 4.32 4.00 2dmiA3 THR 42 HG23 -0.27 -0.02 0.04 -0.04 1.22 0.93 2dmiA3 GLY 43 H -0.30 0.12 -0.08 -0.55 8.43 7.63 2dmiA3 GLY 43 HA2 -0.18 0.11 0.37 -0.51 4.01 3.79 2dmiA3 GLY 43 HA3 -0.10 0.12 0.96 -0.51 4.01 4.49 2dmiA3 HIS 44 H -0.23 -0.00 0.27 -0.55 8.41 7.90 2dmiA3 HIS 44 HA -0.28 0.19 0.70 -0.75 4.63 4.48 2dmiA3 HIS 44 HB2 -0.09 -0.02 0.04 -0.04 3.26 3.15 2dmiA3 HIS 44 HB3 0.01 -0.18 0.19 -0.04 3.20 3.18 2dmiA3 HIS 44 HD2 0.28 -0.10 -0.01 -0.04 6.97 7.10 2dmiA3 HIS 44 HE1 -0.03 0.07 -0.11 -0.04 7.75 7.64 2dmiA3 TYR 45 H 0.12 0.09 0.24 -0.55 8.29 8.20 2dmiA3 TYR 45 HA 0.09 0.07 0.73 -0.75 4.56 4.69 2dmiA3 TYR 45 HB2 0.06 -0.01 0.08 -0.04 3.06 3.14 2dmiA3 TYR 45 HB3 0.07 0.03 0.06 -0.04 2.98 3.10 2dmiA3 TYR 45 HD2 0.04 -0.10 0.06 -0.04 7.15 7.11 2dmiA3 TYR 45 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.75 2dmiA3 ARG 46 H 0.25 0.10 0.13 -0.55 8.46 8.39 2dmiA3 ARG 46 HA 0.19 0.06 0.39 -0.75 4.34 4.23 2dmiA3 ARG 46 HB2 0.20 -0.07 0.19 -0.04 1.90 2.18 2dmiA3 ARG 46 HB3 0.19 -0.02 0.13 -0.04 1.80 2.06 2dmiA3 ARG 46 HG2 0.17 -0.02 0.05 -0.04 1.67 1.83 2dmiA3 ARG 46 HG3 0.18 -0.03 -0.10 -0.04 1.67 1.68 2dmiA3 ARG 46 HD2 0.18 -0.02 0.02 -0.04 3.22 3.36 2dmiA3 ARG 46 HD3 0.13 -0.01 0.03 -0.04 3.22 3.32 2dmiA3 ASP 47 H 0.14 0.16 0.20 -0.55 8.40 8.34 2dmiA3 ASP 47 HA 0.08 0.24 0.87 -0.75 4.63 5.06 2dmiA3 ASP 47 HB2 0.04 0.02 0.14 -0.04 2.71 2.87 2dmiA3 ASP 47 HB3 0.08 -0.03 -0.12 -0.04 2.70 2.59 2dmiA3 ASP 48 H 0.11 -0.02 -0.07 -0.55 8.40 7.87 2dmiA3 ASP 48 HA -0.00 0.15 0.59 -0.75 4.63 4.61 2dmiA3 ASP 48 HB2 0.13 -0.01 0.01 -0.04 2.71 2.80 2dmiA3 ASP 48 HB3 0.04 0.05 0.14 -0.04 2.70 2.89 2dmiA3 ASN 49 H -0.04 0.10 0.17 -0.55 8.53 8.21 2dmiA3 ASN 49 HA -0.26 0.18 0.77 -0.75 4.76 4.70 2dmiA3 ASN 49 HB2 -0.06 -0.05 0.16 -0.04 2.88 2.90 2dmiA3 ASN 49 HB3 -0.07 0.03 -0.02 -0.04 2.79 2.69 2dmiA3 ASN 49 HD21 -0.07 0.00 0.01 -0.04 7.03 6.93 2dmiA3 ASN 49 HD22 -0.06 0.02 0.01 -0.04 7.74 7.66 2dmiA3 HIS 50 H -0.37 0.30 0.21 -0.55 8.41 8.00 2dmiA3 HIS 50 HA -0.02 0.08 0.51 -0.75 4.63 4.45 2dmiA3 HIS 50 HB2 -0.01 -0.04 0.13 -0.04 3.26 3.30 2dmiA3 HIS 50 HB3 -0.00 0.07 -0.09 -0.04 3.20 3.14 2dmiA3 HIS 50 HD2 0.01 -0.09 -0.30 -0.04 6.97 6.55 2dmiA3 HIS 50 HE1 -0.02 -0.03 -0.08 -0.04 7.75 7.57 2dmiA3 GLU 51 H 0.12 0.09 0.14 -0.55 8.60 8.40 2dmiA3 GLU 51 HA 0.04 0.16 0.72 -0.75 4.29 4.46 2dmiA3 GLU 51 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 2dmiA3 GLU 51 HB3 0.01 0.09 0.09 -0.04 1.99 2.14 2dmiA3 GLU 51 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 2dmiA3 GLU 51 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 2dmiA3 THR 52 H 0.02 0.29 0.24 -0.55 8.28 8.28 2dmiA3 THR 52 HA 0.01 0.17 0.82 -0.75 4.39 4.63 2dmiA3 THR 52 HB 0.02 -0.13 0.11 -0.04 4.32 4.28 2dmiA3 THR 52 HG23 0.09 0.07 -0.13 -0.04 1.22 1.21 2dmiA3 ASP 53 H -0.01 0.15 0.15 -0.55 8.40 8.14 2dmiA3 ASP 53 HA -0.01 0.07 0.37 -0.75 4.63 4.30 2dmiA3 ASP 53 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 2dmiA3 ASP 53 HB3 -0.01 0.03 0.10 -0.04 2.70 2.77 2dmiA3 ASN 54 H 0.00 -0.09 -0.56 -0.55 8.53 7.33 2dmiA3 ASN 54 HA -0.00 0.21 0.81 -0.75 4.76 5.02 2dmiA3 ASN 54 HB2 -0.00 -0.01 -0.04 -0.04 2.88 2.79 2dmiA3 ASN 54 HB3 0.00 -0.02 -0.08 -0.04 2.79 2.65 2dmiA3 ASN 54 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 2dmiA3 ASN 54 HD22 0.00 0.04 0.04 -0.04 7.74 7.78 2dmiA3 ASN 55 H -0.00 0.19 0.11 -0.55 8.53 8.28 2dmiA3 ASN 55 HA -0.02 0.15 0.89 -0.75 4.76 5.03 2dmiA3 ASN 55 HB2 -0.01 -0.02 0.08 -0.04 2.88 2.88 2dmiA3 ASN 55 HB3 -0.02 0.04 -0.03 -0.04 2.79 2.73 2dmiA3 ASN 55 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 2dmiA3 ASN 55 HD22 -0.01 0.03 -0.08 -0.04 7.74 7.63 2dmiA3 ASN 56 H -0.02 0.20 0.09 -0.55 8.53 8.25 2dmiA3 ASN 56 HA -0.00 0.24 0.88 -0.75 4.76 5.12 2dmiA3 ASN 56 HB2 -0.00 -0.04 0.02 -0.04 2.88 2.81 2dmiA3 ASN 56 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.76 2dmiA3 ASN 56 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.91 2dmiA3 ASN 56 HD22 -0.03 0.07 -0.08 -0.04 7.74 7.66 2dmiA3 PRO 57 HA 0.02 0.12 0.40 -0.51 4.44 4.47 2dmiA3 PRO 57 HB2 0.05 0.03 0.06 -0.04 2.28 2.39 2dmiA3 PRO 57 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 2dmiA3 PRO 57 HG2 0.03 0.03 0.01 -0.04 2.03 2.05 2dmiA3 PRO 57 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 2dmiA3 PRO 57 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 2dmiA3 PRO 57 HD3 0.01 0.25 0.24 -0.04 3.65 4.11 2dmiA3 LYS 58 H 0.01 0.01 -0.72 -0.55 8.42 7.16 2dmiA3 LYS 58 HA 0.07 0.17 0.58 -0.75 4.32 4.38 2dmiA3 LYS 58 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 2dmiA3 LYS 58 HB3 0.03 0.03 0.17 -0.04 1.79 1.98 2dmiA3 LYS 58 HG2 0.04 0.05 -0.07 -0.04 1.46 1.44 2dmiA3 LYS 58 HG3 0.02 -0.05 -0.04 -0.04 1.46 1.35 2dmiA3 LYS 58 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 2dmiA3 LYS 58 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2dmiA3 LYS 58 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2dmiA3 LYS 58 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2dmiA3 ARG 59 H -0.02 0.33 -0.73 -0.55 8.46 7.48 2dmiA3 ARG 59 HA -0.09 0.17 0.94 -0.75 4.34 4.60 2dmiA3 ARG 59 HB2 -0.30 -0.02 0.06 -0.04 1.90 1.59 2dmiA3 ARG 59 HB3 -0.14 0.02 -0.02 -0.04 1.80 1.61 2dmiA3 ARG 59 HG2 -0.19 0.00 0.07 -0.04 1.67 1.50 2dmiA3 ARG 59 HG3 -0.55 -0.03 0.14 -0.04 1.67 1.19 2dmiA3 ARG 59 HD2 -0.19 -0.05 0.02 -0.04 3.22 2.95 2dmiA3 ARG 59 HD3 -0.11 0.12 0.06 -0.04 3.22 3.25 2dmiA3 TRP 60 H 0.07 0.35 0.06 -0.55 7.97 7.91 2dmiA3 TRP 60 HA -0.01 0.07 0.40 -0.75 4.62 4.34 2dmiA3 TRP 60 HB2 -0.00 -0.05 -0.29 -0.04 3.23 2.85 2dmiA3 TRP 60 HB3 -0.00 -0.03 0.07 -0.04 3.23 3.22 2dmiA3 TRP 60 HD1 -0.00 -0.04 -0.08 -0.04 7.22 7.06 2dmiA3 TRP 60 HE1 -0.00 -0.06 0.04 -0.04 10.20 10.14 2dmiA3 TRP 60 HE3 -0.00 -0.07 0.13 -0.04 7.59 7.61 2dmiA3 TRP 60 HZ2 -0.00 -0.04 0.03 -0.04 7.44 7.39 2dmiA3 TRP 60 HZ3 -0.00 -0.02 0.02 -0.04 7.13 7.08 2dmiA3 TRP 60 HH2 -0.00 -0.03 0.02 -0.04 7.19 7.13 2dmiA3 SER 61 H 0.49 0.28 0.18 -0.55 8.46 8.86 2dmiA3 SER 61 HA 0.12 0.07 0.50 -0.75 4.49 4.43 2dmiA3 SER 61 HB2 0.07 0.05 0.10 -0.04 3.95 4.13 2dmiA3 SER 61 HB3 0.09 0.13 -0.05 -0.04 3.93 4.07 2dmiA3 LYS 62 H 0.05 0.12 0.16 -0.55 8.42 8.19 2dmiA3 LYS 62 HA -0.00 0.13 0.75 -0.75 4.32 4.44 2dmiA3 LYS 62 HB2 0.01 -0.04 0.15 -0.04 1.87 1.96 2dmiA3 LYS 62 HB3 -0.00 0.11 0.07 -0.04 1.79 1.93 2dmiA3 LYS 62 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.44 2dmiA3 LYS 62 HG3 -0.02 0.03 0.02 -0.04 1.46 1.44 2dmiA3 LYS 62 HD2 0.03 -0.15 -0.05 -0.04 1.69 1.48 2dmiA3 LYS 62 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2dmiA3 LYS 62 HE2 -0.02 0.02 -0.10 -0.04 2.99 2.86 2dmiA3 LYS 62 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 2dmiA3 PRO 63 HA 0.02 0.09 0.39 -0.51 4.44 4.44 2dmiA3 PRO 63 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.29 2dmiA3 PRO 63 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2dmiA3 PRO 63 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.97 2dmiA3 PRO 63 HG3 -0.03 0.04 0.07 -0.04 2.03 2.06 2dmiA3 PRO 63 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 2dmiA3 PRO 63 HD3 -0.04 0.18 0.24 -0.04 3.65 3.99 2dmiA3 ARG 64 H 0.00 0.22 0.16 -0.55 8.46 8.29 2dmiA3 ARG 64 HA -0.00 0.04 0.55 -0.75 4.34 4.17 2dmiA3 ARG 64 HB2 0.00 0.16 -0.09 -0.04 1.90 1.93 2dmiA3 ARG 64 HB3 0.00 -0.04 -0.05 -0.04 1.80 1.68 2dmiA3 ARG 64 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.57 2dmiA3 ARG 64 HG3 -0.00 0.32 -0.09 -0.04 1.67 1.86 2dmiA3 ARG 64 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.22 2dmiA3 ARG 64 HD3 -0.00 -0.08 0.15 -0.04 3.22 3.25 2dmiA3 LYS 65 H -0.00 0.10 0.14 -0.55 8.42 8.10 2dmiA3 LYS 65 HA -0.00 0.11 0.63 -0.75 4.32 4.30 2dmiA3 LYS 65 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.91 2dmiA3 LYS 65 HB3 -0.00 0.07 0.10 -0.04 1.79 1.92 2dmiA3 LYS 65 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 2dmiA3 LYS 65 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.38 2dmiA3 LYS 65 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 2dmiA3 LYS 65 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 2dmiA3 LYS 65 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2dmiA3 LYS 65 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2dmiA3 ARG 66 H -0.00 0.17 0.21 -0.55 8.46 8.28 2dmiA3 ARG 66 HA -0.00 0.18 0.82 -0.75 4.34 4.58 2dmiA3 ARG 66 HB2 -0.00 0.01 0.14 -0.04 1.90 2.00 2dmiA3 ARG 66 HB3 -0.00 0.08 -0.08 -0.04 1.80 1.75 2dmiA3 ARG 66 HG2 -0.00 -0.10 0.05 -0.04 1.67 1.58 2dmiA3 ARG 66 HG3 -0.00 0.05 -0.15 -0.04 1.67 1.52 2dmiA3 ARG 66 HD2 0.00 0.04 -0.05 -0.04 3.22 3.17 2dmiA3 ARG 66 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2dmiA3 SER 67 H -0.00 0.17 0.18 -0.55 8.46 8.25 2dmiA3 SER 67 HA -0.00 0.19 0.90 -0.75 4.49 4.82 2dmiA3 SER 67 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 2dmiA3 SER 67 HB3 -0.00 0.05 0.00 -0.04 3.93 3.94 2dmiA3 LEU 68 H -0.00 0.17 0.04 -0.55 8.37 8.03 2dmiA3 LEU 68 HA -0.00 0.23 0.87 -0.75 4.35 4.69 2dmiA3 LEU 68 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.74 2dmiA3 LEU 68 HB3 -0.00 0.02 0.10 -0.04 1.64 1.72 2dmiA3 LEU 68 HG -0.00 0.14 -0.24 -0.04 1.64 1.50 2dmiA3 LEU 68 HD13 -0.00 0.00 -0.20 -0.04 0.93 0.69 2dmiA3 LEU 68 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 2dmiA3 LEU 69 H -0.00 0.22 -0.05 -0.55 8.37 7.99 2dmiA3 LEU 69 HA -0.00 0.18 0.94 -0.75 4.35 4.71 2dmiA3 LEU 69 HB2 -0.00 0.01 0.09 -0.04 1.64 1.70 2dmiA3 LEU 69 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.54 2dmiA3 LEU 69 HG -0.00 0.03 -0.02 -0.04 1.64 1.61 2dmiA3 LEU 69 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2dmiA3 LEU 69 HD23 -0.00 -0.05 -0.29 -0.04 0.89 0.52 2dmiA3 GLU 70 H -0.00 0.21 0.05 -0.55 8.60 8.31 2dmiA3 GLU 70 HA -0.00 0.22 0.88 -0.75 4.29 4.63 2dmiA3 GLU 70 HB2 -0.00 0.06 0.21 -0.04 2.09 2.32 2dmiA3 GLU 70 HB3 -0.00 0.05 -0.08 -0.04 1.99 1.91 2dmiA3 GLU 70 HG2 -0.00 0.03 -0.00 -0.04 2.34 2.33 2dmiA3 GLU 70 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.30 2dmiA3 MET 71 H -0.00 0.16 -0.15 -0.55 8.47 7.93 2dmiA3 MET 71 HA -0.00 0.18 0.62 -0.75 4.52 4.57 2dmiA3 MET 71 HB2 -0.00 0.02 0.08 -0.04 2.15 2.20 2dmiA3 MET 71 HB3 -0.00 0.03 0.17 -0.04 2.03 2.19 2dmiA3 MET 71 HG2 -0.00 0.05 -0.01 -0.04 2.63 2.64 2dmiA3 MET 71 HG3 -0.00 -0.15 -0.00 -0.04 2.56 2.36 2dmiA3 MET 71 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 2dmiA3 GLU 72 H -0.00 0.20 -0.78 -0.55 8.60 7.46 2dmiA3 GLU 72 HA -0.00 0.14 0.86 -0.75 4.29 4.54 2dmiA3 GLU 72 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.01 2dmiA3 GLU 72 HB3 -0.00 0.07 -0.01 -0.04 1.99 2.01 2dmiA3 GLU 72 HG2 -0.00 0.08 -0.06 -0.04 2.34 2.32 2dmiA3 GLU 72 HG3 -0.00 -0.10 -0.30 -0.04 2.34 1.90 2dmiA3 GLY 73 H -0.00 0.14 0.06 -0.55 8.43 8.08 2dmiA3 GLY 73 HA2 -0.00 0.19 0.52 -0.51 4.01 4.21 2dmiA3 GLY 73 HA3 -0.00 -0.01 0.30 -0.51 4.01 3.79 2dmiA3 LYS 74 H 0.00 0.18 0.02 -0.55 8.42 8.06 2dmiA3 LYS 74 HA 0.01 0.22 0.94 -0.75 4.32 4.73 2dmiA3 LYS 74 HB2 0.00 -0.02 0.17 -0.04 1.87 1.98 2dmiA3 LYS 74 HB3 0.01 0.01 0.09 -0.04 1.79 1.85 2dmiA3 LYS 74 HG2 0.01 0.08 -0.07 -0.04 1.46 1.43 2dmiA3 LYS 74 HG3 0.00 -0.06 -0.22 -0.04 1.46 1.14 2dmiA3 LYS 74 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 2dmiA3 LYS 74 HD3 0.00 0.13 -0.03 -0.04 1.68 1.74 2dmiA3 LYS 74 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2dmiA3 LYS 74 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 2dmiA3 GLU 75 H 0.01 0.17 -0.11 -0.55 8.60 8.12 2dmiA3 GLU 75 HA 0.01 0.18 0.73 -0.75 4.29 4.45 2dmiA3 GLU 75 HB2 0.01 0.01 -0.01 -0.04 2.09 2.05 2dmiA3 GLU 75 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 2dmiA3 GLU 75 HG2 0.00 -0.06 -0.17 -0.04 2.34 2.07 2dmiA3 GLU 75 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 2dmiA3 ASP 76 H 0.01 0.12 0.10 -0.55 8.40 8.08 2dmiA3 ASP 76 HA 0.01 0.03 0.31 -0.75 4.63 4.23 2dmiA3 ASP 76 HB2 0.01 -0.01 0.00 -0.04 2.71 2.68 2dmiA3 ASP 76 HB3 0.01 0.05 0.11 -0.04 2.70 2.83 2dmiA3 ALA 77 H 0.02 0.13 0.14 -0.55 8.40 8.14 2dmiA3 ALA 77 HA 0.01 0.07 0.72 -0.75 4.34 4.39 2dmiA3 ALA 77 HB3 0.02 0.02 0.13 -0.04 1.41 1.55 2dmiA3 GLN 78 H 0.01 0.28 -0.01 -0.55 8.47 8.20 2dmiA3 GLN 78 HA 0.02 0.19 0.72 -0.75 4.36 4.53 2dmiA3 GLN 78 HB2 0.01 -0.02 -0.10 -0.04 2.15 2.00 2dmiA3 GLN 78 HB3 0.01 -0.00 0.01 -0.04 2.02 2.00 2dmiA3 GLN 78 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 2dmiA3 GLN 78 HG3 0.01 -0.01 -0.05 -0.04 2.39 2.30 2dmiA3 GLN 78 HE21 0.01 0.00 -0.11 -0.04 6.97 6.83 2dmiA3 GLN 78 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 2dmiA3 LYS 79 H 0.01 0.02 0.08 -0.55 8.42 7.97 2dmiA3 LYS 79 HA 0.01 0.05 0.36 -0.75 4.32 3.99 2dmiA3 LYS 79 HB2 0.01 -0.06 0.12 -0.04 1.87 1.90 2dmiA3 LYS 79 HB3 0.01 0.04 0.03 -0.04 1.79 1.82 2dmiA3 LYS 79 HG2 0.01 0.03 0.06 -0.04 1.46 1.51 2dmiA3 LYS 79 HG3 0.01 -0.08 0.13 -0.04 1.46 1.48 2dmiA3 LYS 79 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 2dmiA3 LYS 79 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 2dmiA3 LYS 79 HE2 0.00 0.01 0.02 -0.04 2.99 2.99 2dmiA3 LYS 79 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 2dmiA3 VAL 80 H 0.01 0.07 -0.17 -0.55 8.24 7.60 2dmiA3 VAL 80 HA 0.02 0.21 0.90 -0.75 4.13 4.50 2dmiA3 VAL 80 HB 0.01 0.01 -0.07 -0.04 2.12 2.02 2dmiA3 VAL 80 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.83 2dmiA3 VAL 80 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 2dmiA3 LEU 81 H 0.04 0.18 0.05 -0.55 8.37 8.09 2dmiA3 LEU 81 HA 0.05 0.10 0.36 -0.75 4.35 4.10 2dmiA3 LEU 81 HB2 0.12 -0.06 -0.04 -0.04 1.64 1.62 2dmiA3 LEU 81 HB3 0.08 -0.02 -0.04 -0.04 1.64 1.61 2dmiA3 LEU 81 HG 0.03 0.08 -0.00 -0.04 1.64 1.71 2dmiA3 LEU 81 HD13 0.03 -0.02 -0.41 -0.04 0.93 0.49 2dmiA3 LEU 81 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84 2dmiA3 LYS 82 H 0.06 0.26 0.20 -0.55 8.42 8.39 2dmiA3 LYS 82 HA 0.02 0.15 0.51 -0.75 4.32 4.25 2dmiA3 LYS 82 HB2 0.02 0.14 -0.32 -0.04 1.87 1.67 2dmiA3 LYS 82 HB3 0.03 0.00 -0.14 -0.04 1.79 1.65 2dmiA3 LYS 82 HG2 0.02 -0.03 -0.26 -0.04 1.46 1.14 2dmiA3 LYS 82 HG3 -0.03 -0.04 -0.34 -0.04 1.46 1.01 2dmiA3 LYS 82 HD2 -0.00 0.01 -0.13 -0.04 1.69 1.52 2dmiA3 LYS 82 HD3 0.01 0.04 -0.12 -0.04 1.68 1.57 2dmiA3 LYS 82 HE2 -0.02 0.14 -0.17 -0.04 2.99 2.90 2dmiA3 LYS 82 HE3 -0.03 -0.07 -0.07 -0.04 2.99 2.78 2dmiA3 CYS 83 H 0.05 0.09 0.00 -0.55 8.50 8.09 2dmiA3 CYS 83 HA 0.15 0.17 0.76 -0.75 4.58 4.90 2dmiA3 CYS 83 HB2 0.09 0.14 0.07 -0.04 2.97 3.23 2dmiA3 CYS 83 HB3 0.15 -0.26 0.25 -0.04 2.97 3.06 2dmiA3 MET 84 H 0.13 0.24 0.13 -0.55 8.47 8.42 2dmiA3 MET 84 HA 0.07 0.10 0.21 -0.75 4.52 4.15 2dmiA3 MET 84 HB2 0.09 -0.01 0.12 -0.04 2.15 2.30 2dmiA3 MET 84 HB3 0.09 0.03 -0.04 -0.04 2.03 2.08 2dmiA3 MET 84 HG2 0.04 -0.00 -0.02 -0.04 2.63 2.61 2dmiA3 MET 84 HG3 0.03 0.07 -0.04 -0.04 2.56 2.58 2dmiA3 MET 84 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.04 2dmiA3 TYR 85 H 0.28 -0.08 -0.35 -0.55 8.29 7.59 2dmiA3 TYR 85 HA 0.02 0.14 0.31 -0.75 4.56 4.27 2dmiA3 TYR 85 HB2 0.12 -0.01 -0.03 -0.04 3.06 3.10 2dmiA3 TYR 85 HB3 0.26 -0.25 0.06 -0.04 2.98 3.01 2dmiA3 TYR 85 HD2 -0.14 0.05 -0.31 -0.04 7.15 6.71 2dmiA3 TYR 85 HE2 -0.17 0.08 0.06 -0.04 6.85 6.77 2dmiA3 CYS 86 H 0.49 -0.13 -0.08 -0.55 8.50 8.23 2dmiA3 CYS 86 HA 0.21 0.21 0.71 -0.75 4.58 4.96 2dmiA3 CYS 86 HB2 0.24 0.05 -0.06 -0.04 2.97 3.17 2dmiA3 CYS 86 HB3 0.45 0.03 0.02 -0.04 2.97 3.42 2dmiA3 GLY 87 H 0.19 -0.18 0.11 -0.55 8.43 8.00 2dmiA3 GLY 87 HA2 0.06 -0.04 0.20 -0.51 4.01 3.72 2dmiA3 GLY 87 HA3 0.04 0.24 0.76 -0.51 4.01 4.55 2dmiA3 HIS 88 H 0.03 -0.07 0.13 -0.55 8.41 7.94 2dmiA3 HIS 88 HA -0.23 0.25 0.92 -0.75 4.63 4.81 2dmiA3 HIS 88 HB2 -0.13 0.00 -0.03 -0.04 3.26 3.07 2dmiA3 HIS 88 HB3 -0.52 -0.08 0.14 -0.04 3.20 2.69 2dmiA3 HIS 88 HD2 -0.44 0.11 -0.09 -0.04 6.97 6.51 2dmiA3 HIS 88 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.71 2dmiA3 SER 89 H -0.08 0.21 0.06 -0.55 8.46 8.11 2dmiA3 SER 89 HA -0.13 0.23 0.46 -0.75 4.49 4.29 2dmiA3 SER 89 HB2 -0.05 0.05 -0.01 -0.04 3.95 3.90 2dmiA3 SER 89 HB3 -0.05 0.01 0.06 -0.04 3.93 3.91 2dmiA3 PHE 90 H -0.01 0.54 0.27 -0.55 8.34 8.59 2dmiA3 PHE 90 HA -0.09 0.18 0.87 -0.75 4.62 4.82 2dmiA3 PHE 90 HB2 -0.09 0.01 -0.02 -0.04 3.15 3.01 2dmiA3 PHE 90 HB3 -0.09 -0.16 0.12 -0.04 3.06 2.89 2dmiA3 PHE 90 HD2 -0.19 -0.08 -0.04 -0.04 7.28 6.93 2dmiA3 PHE 90 HE2 -0.52 -0.07 -0.05 -0.04 7.38 6.70 2dmiA3 PHE 90 HZ -0.45 -0.02 -0.06 -0.04 7.32 6.75 2dmiA3 GLU 91 H 0.16 0.05 0.19 -0.55 8.60 8.45 2dmiA3 GLU 91 HA 0.05 0.23 0.83 -0.75 4.29 4.65 2dmiA3 GLU 91 HB2 0.05 -0.07 0.18 -0.04 2.09 2.21 2dmiA3 GLU 91 HB3 0.03 0.03 0.01 -0.04 1.99 2.01 2dmiA3 GLU 91 HG2 0.04 0.00 -0.07 -0.04 2.34 2.27 2dmiA3 GLU 91 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 2dmiA3 SER 92 H 0.03 0.00 0.19 -0.55 8.46 8.13 2dmiA3 SER 92 HA 0.00 0.33 0.96 -0.75 4.49 5.03 2dmiA3 SER 92 HB2 -0.02 0.00 0.16 -0.04 3.95 4.05 2dmiA3 SER 92 HB3 -0.01 0.12 0.00 -0.04 3.93 4.00 2dmiA3 LEU 93 H -0.03 0.26 0.16 -0.55 8.37 8.22 2dmiA3 LEU 93 HA -0.05 0.10 0.40 -0.75 4.35 4.04 2dmiA3 LEU 93 HB2 -0.03 0.09 0.15 -0.04 1.64 1.82 2dmiA3 LEU 93 HB3 -0.04 0.01 0.08 -0.04 1.64 1.65 2dmiA3 LEU 93 HG -0.06 -0.10 -0.02 -0.04 1.64 1.42 2dmiA3 LEU 93 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 2dmiA3 LEU 93 HD23 -0.03 0.03 -0.00 -0.04 0.89 0.85 2dmiA3 GLN 94 H -0.07 0.09 -0.15 -0.55 8.47 7.80 2dmiA3 GLN 94 HA -0.09 0.07 0.32 -0.75 4.36 3.91 2dmiA3 GLN 94 HB2 -0.06 0.01 0.10 -0.04 2.15 2.16 2dmiA3 GLN 94 HB3 -0.09 -0.03 0.03 -0.04 2.02 1.89 2dmiA3 GLN 94 HG2 -0.05 0.05 0.00 -0.04 2.40 2.36 2dmiA3 GLN 94 HG3 -0.08 0.02 -0.07 -0.04 2.39 2.22 2dmiA3 GLN 94 HE21 -0.07 -0.04 0.04 -0.04 6.97 6.87 2dmiA3 GLN 94 HE22 -0.05 0.05 0.02 -0.04 7.69 7.66 2dmiA3 ASP 95 H -0.19 0.07 -0.27 -0.55 8.40 7.46 2dmiA3 ASP 95 HA -0.35 0.06 0.35 -0.75 4.63 3.93 2dmiA3 ASP 95 HB2 -0.25 -0.08 0.14 -0.04 2.71 2.47 2dmiA3 ASP 95 HB3 -1.07 0.04 0.08 -0.04 2.70 1.70 2dmiA3 LEU 96 H -0.47 0.21 -0.15 -0.55 8.37 7.41 2dmiA3 LEU 96 HA -0.45 0.02 0.32 -0.75 4.35 3.48 2dmiA3 LEU 96 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 2dmiA3 LEU 96 HB3 -0.09 -0.01 0.17 -0.04 1.64 1.66 2dmiA3 LEU 96 HG 0.06 0.00 -0.11 -0.04 1.64 1.55 2dmiA3 LEU 96 HD13 0.01 0.02 -0.23 -0.04 0.93 0.68 2dmiA3 LEU 96 HD23 0.15 -0.00 -0.16 -0.04 0.89 0.84 2dmiA3 SER 97 H -0.14 0.60 0.02 -0.55 8.46 8.39 2dmiA3 SER 97 HA -0.10 -0.01 0.33 -0.75 4.49 3.95 2dmiA3 SER 97 HB2 -0.09 -0.02 0.05 -0.04 3.95 3.85 2dmiA3 SER 97 HB3 -0.10 -0.03 0.12 -0.04 3.93 3.88 2dmiA3 VAL 98 H -0.13 0.49 -0.00 -0.55 8.24 8.04 2dmiA3 VAL 98 HA -0.09 -0.03 0.39 -0.75 4.13 3.65 2dmiA3 VAL 98 HB -0.13 0.09 0.16 -0.04 2.12 2.20 2dmiA3 VAL 98 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.76 2dmiA3 VAL 98 HG23 -0.08 -0.02 0.06 -0.04 0.95 0.87 2dmiA3 HIS 99 H -0.12 0.71 -0.08 -0.55 8.41 8.38 2dmiA3 HIS 99 HA -0.12 -0.05 0.38 -0.75 4.63 4.08 2dmiA3 HIS 99 HB2 -0.18 -0.05 0.11 -0.04 3.26 3.10 2dmiA3 HIS 99 HB3 -0.28 0.23 0.26 -0.04 3.20 3.36 2dmiA3 HIS 99 HD2 -0.03 0.01 -0.17 -0.04 6.97 6.74 2dmiA3 HIS 99 HE1 0.04 0.03 -0.03 -0.04 7.75 7.75 2dmiA3 MET 100 H 0.04 0.83 -0.05 -0.55 8.47 8.74 2dmiA3 MET 100 HA 0.02 -0.17 0.41 -0.75 4.52 4.03 2dmiA3 MET 100 HB2 -0.14 0.31 0.22 -0.04 2.15 2.49 2dmiA3 MET 100 HB3 -0.11 -0.14 0.05 -0.04 2.03 1.79 2dmiA3 MET 100 HG2 0.20 -0.14 0.05 -0.04 2.63 2.70 2dmiA3 MET 100 HG3 0.03 0.23 -0.11 -0.04 2.56 2.68 2dmiA3 MET 100 HE3 0.16 -0.02 0.00 -0.04 2.10 2.20 2dmiA3 ILE 101 H -0.10 0.50 -0.14 -0.55 8.25 7.96 2dmiA3 ILE 101 HA 0.15 0.02 0.57 -0.75 4.18 4.18 2dmiA3 ILE 101 HB -0.06 0.07 0.23 -0.04 1.89 2.09 2dmiA3 ILE 101 HG12 -0.07 -0.01 0.01 -0.04 1.49 1.37 2dmiA3 ILE 101 HG13 -0.15 -0.04 -0.01 -0.04 1.21 0.96 2dmiA3 ILE 101 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 2dmiA3 ILE 101 HD13 -0.18 -0.00 -0.04 -0.04 0.88 0.62 2dmiA3 LYS 102 H -0.09 0.69 0.19 -0.55 8.42 8.66 2dmiA3 LYS 102 HA -0.05 -0.00 0.36 -0.75 4.32 3.88 2dmiA3 LYS 102 HB2 -0.12 0.04 0.08 -0.04 1.87 1.83 2dmiA3 LYS 102 HB3 -0.09 -0.00 -0.03 -0.04 1.79 1.62 2dmiA3 LYS 102 HG2 -0.04 0.00 0.06 -0.04 1.46 1.44 2dmiA3 LYS 102 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 2dmiA3 LYS 102 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.62 2dmiA3 LYS 102 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2dmiA3 LYS 102 HE2 -0.05 -0.06 -0.10 -0.04 2.99 2.74 2dmiA3 LYS 102 HE3 -0.05 0.03 -0.05 -0.04 2.99 2.88 2dmiA3 THR 103 H -0.31 0.65 -0.23 -0.55 8.28 7.84 2dmiA3 THR 103 HA -0.14 0.13 0.70 -0.75 4.39 4.33 2dmiA3 THR 103 HB -0.46 -0.03 0.07 -0.04 4.32 3.86 2dmiA3 THR 103 HG23 -0.42 -0.04 -0.04 -0.04 1.22 0.68 2dmiA3 LYS 104 H -0.07 0.13 -0.43 -0.55 8.42 7.49 2dmiA3 LYS 104 HA 0.18 0.00 0.52 -0.75 4.32 4.26 2dmiA3 LYS 104 HB2 -0.02 0.17 -0.19 -0.04 1.87 1.79 2dmiA3 LYS 104 HB3 -0.06 -0.15 0.25 -0.04 1.79 1.79 2dmiA3 LYS 104 HG2 0.00 -0.10 0.02 -0.04 1.46 1.34 2dmiA3 LYS 104 HG3 0.08 -0.02 0.15 -0.04 1.46 1.62 2dmiA3 LYS 104 HD2 0.00 -0.10 -0.04 -0.04 1.69 1.51 2dmiA3 LYS 104 HD3 -0.02 0.02 -0.46 -0.04 1.68 1.17 2dmiA3 LYS 104 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.83 2dmiA3 LYS 104 HE3 -0.01 -0.09 -0.03 -0.04 2.99 2.82 2dmiA3 HIS 105 H 0.00 0.25 -0.11 -0.55 8.41 8.01 2dmiA3 HIS 105 HA -0.48 0.20 0.43 -0.75 4.63 4.02 2dmiA3 HIS 105 HB2 0.00 -0.08 0.12 -0.04 3.26 3.26 2dmiA3 HIS 105 HB3 -0.10 -0.05 -0.05 -0.04 3.20 2.96 2dmiA3 HIS 105 HD2 -0.45 0.31 -0.23 -0.04 6.97 6.56 2dmiA3 HIS 105 HE1 0.16 -0.02 -0.02 -0.04 7.75 7.83 2dmiA3 TYR 106 H 0.44 0.13 0.01 -0.55 8.29 8.32 2dmiA3 TYR 106 HA 0.13 0.03 0.24 -0.75 4.56 4.21 2dmiA3 TYR 106 HB2 0.06 0.03 0.03 -0.04 3.06 3.14 2dmiA3 TYR 106 HB3 0.07 -0.06 0.08 -0.04 2.98 3.04 2dmiA3 TYR 106 HD2 0.02 0.01 -0.12 -0.04 7.15 7.03 2dmiA3 TYR 106 HE2 -0.00 0.04 -0.06 -0.04 6.85 6.79 2dmiA3 GLN 107 H -0.54 0.06 -0.86 -0.55 8.47 6.58 2dmiA3 GLN 107 HA -0.46 0.03 0.42 -0.75 4.36 3.59 2dmiA3 GLN 107 HB2 -0.34 0.25 0.09 -0.04 2.15 2.10 2dmiA3 GLN 107 HB3 -0.21 0.00 -0.02 -0.04 2.02 1.74 2dmiA3 GLN 107 HG2 -1.34 -0.10 -0.04 -0.04 2.40 0.88 2dmiA3 GLN 107 HG3 -0.30 0.02 0.03 -0.04 2.39 2.10 2dmiA3 GLN 107 HE21 -0.08 -0.03 -0.02 -0.04 6.97 6.80 2dmiA3 GLN 107 HE22 -0.06 -0.00 0.01 -0.04 7.69 7.60 2dmiA3 LYS 108 H -0.02 0.40 -0.14 -0.55 8.42 8.11 2dmiA3 LYS 108 HA 0.03 0.14 0.70 -0.75 4.32 4.44 2dmiA3 LYS 108 HB2 0.21 0.09 0.26 -0.04 1.87 2.38 2dmiA3 LYS 108 HB3 0.18 -0.09 0.17 -0.04 1.79 2.01 2dmiA3 LYS 108 HG2 0.06 -0.05 0.09 -0.04 1.46 1.51 2dmiA3 LYS 108 HG3 0.02 -0.07 0.02 -0.04 1.46 1.39 2dmiA3 LYS 108 HD2 -0.06 -0.14 -0.16 -0.04 1.69 1.29 2dmiA3 LYS 108 HD3 -0.03 0.35 0.17 -0.04 1.68 2.13 2dmiA3 LYS 108 HE2 -0.03 0.08 0.05 -0.04 2.99 3.05 2dmiA3 LYS 108 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 2dmiA3 VAL 109 H 0.03 0.28 -0.36 -0.55 8.24 7.63 2dmiA3 VAL 109 HA 0.05 0.17 0.88 -0.75 4.13 4.47 2dmiA3 VAL 109 HB 0.07 0.08 0.04 -0.04 2.12 2.26 2dmiA3 VAL 109 HG13 0.05 -0.03 -0.08 -0.04 0.97 0.87 2dmiA3 VAL 109 HG23 0.19 -0.00 -0.22 -0.04 0.95 0.88 2dmiA3 SER 110 H 0.01 0.17 0.05 -0.55 8.46 8.14 2dmiA3 SER 110 HA 0.00 0.15 0.92 -0.75 4.49 4.81 2dmiA3 SER 110 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 2dmiA3 SER 110 HB3 0.02 -0.02 0.02 -0.04 3.93 3.90 2dmiA3 GLY 111 H -0.01 0.18 -0.11 -0.55 8.43 7.95 2dmiA3 GLY 111 HA2 -0.01 0.02 0.36 -0.51 4.01 3.88 2dmiA3 GLY 111 HA3 -0.00 0.15 0.63 -0.51 4.01 4.28 2dmiA3 PRO 112 HA 0.01 0.00 0.39 -0.51 4.44 4.33 2dmiA3 PRO 112 HB2 -0.00 0.03 -0.16 -0.04 2.28 2.11 2dmiA3 PRO 112 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 2dmiA3 PRO 112 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 2dmiA3 PRO 112 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 2dmiA3 PRO 112 HD2 -0.01 0.10 0.18 -0.04 3.68 3.92 2dmiA3 PRO 112 HD3 -0.01 0.10 0.12 -0.04 3.65 3.81 2dmiA3 SER 113 H 0.01 -0.03 0.19 -0.55 8.46 8.08 2dmiA3 SER 113 HA -0.00 0.25 0.90 -0.75 4.49 4.88 2dmiA3 SER 113 HB2 -0.01 -0.00 0.03 -0.04 3.95 3.93 2dmiA3 SER 113 HB3 -0.01 0.10 -0.02 -0.04 3.93 3.96 2dmiA3 SER 114 H 0.01 -0.15 0.15 -0.55 8.46 7.93 2dmiA3 SER 114 HA 0.00 0.25 0.94 -0.75 4.49 4.93 2dmiA3 SER 114 HB2 0.00 0.03 -0.04 -0.04 3.95 3.90 2dmiA3 SER 114 HB3 0.01 -0.02 0.11 -0.04 3.93 4.00 2dmiA3 GLY 115 H 0.02 0.00 0.09 -0.55 8.43 8.00 2dmiA3 GLY 115 HA2 0.02 0.05 0.17 -0.51 4.01 3.73 2dmiA3 GLY 115 HA3 0.01 0.30 0.71 -0.51 4.01 4.52