============================================================================= 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 -24.907 9.616 42.288 -99.200 -91.000 PHE 14 1.000 -14.145 5.518 34.315 -99.200 -91.000 PHE 20 1.000 1.556 2.153 24.242 -99.200 -91.000 TYR 29 0.840 4.117 2.647 33.141 -99.200 -91.000 HIS 38 0.900 5.950 -2.600 35.218 -99.200 -91.000 HIS 44 0.900 4.176 -6.978 36.359 -99.200 -91.000 TYR 45 0.840 6.861 -11.234 28.803 -99.200 -91.000 HIS 50 0.900 1.323 -13.033 24.485 -99.200 -91.000 TRP 60 1.040 -8.855 -13.774 20.111 -99.200 -91.000 TRP6 60 1.020 -10.608 -15.119 19.284 -99.200 -91.000 TYR 85 0.840 -40.851 -14.878 55.753 -99.200 -91.000 HIS 88 0.900 -40.771 -5.611 61.693 -99.200 -91.000 PHE 90 1.000 -38.731 -8.408 67.007 -99.200 -91.000 HIS 99 0.900 -41.746 -11.279 63.491 -99.200 -91.000 HIS 105 0.900 -42.374 -13.125 58.875 -99.200 -91.000 TYR 106 0.840 -41.287 -21.533 63.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmiA4 GLY 1 HA2 -0.00 -0.08 0.23 -0.51 4.01 3.64 2dmiA4 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2dmiA4 SER 2 H -0.00 0.20 0.12 -0.55 8.46 8.23 2dmiA4 SER 2 HA -0.00 0.07 0.51 -0.75 4.49 4.31 2dmiA4 SER 2 HB2 -0.00 -0.03 -0.17 -0.04 3.95 3.70 2dmiA4 SER 2 HB3 -0.00 -0.03 -0.06 -0.04 3.93 3.79 2dmiA4 SER 3 H -0.00 0.26 0.13 -0.55 8.46 8.31 2dmiA4 SER 3 HA -0.00 0.08 0.61 -0.75 4.49 4.43 2dmiA4 SER 3 HB2 -0.00 -0.02 -0.05 -0.04 3.95 3.83 2dmiA4 SER 3 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.85 2dmiA4 GLY 4 H -0.00 0.16 0.03 -0.55 8.43 8.07 2dmiA4 GLY 4 HA2 -0.00 -0.01 0.40 -0.51 4.01 3.90 2dmiA4 GLY 4 HA3 -0.00 0.13 0.54 -0.51 4.01 4.17 2dmiA4 SER 5 H 0.00 0.21 0.19 -0.55 8.46 8.31 2dmiA4 SER 5 HA -0.00 0.20 0.90 -0.75 4.49 4.84 2dmiA4 SER 5 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2dmiA4 SER 5 HB3 0.00 0.06 0.07 -0.04 3.93 4.03 2dmiA4 SER 6 H -0.00 0.21 0.18 -0.55 8.46 8.30 2dmiA4 SER 6 HA 0.00 0.18 0.96 -0.75 4.49 4.88 2dmiA4 SER 6 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 2dmiA4 SER 6 HB3 -0.00 0.00 -0.09 -0.04 3.93 3.80 2dmiA4 GLY 7 H 0.00 0.14 0.16 -0.55 8.43 8.19 2dmiA4 GLY 7 HA2 0.02 0.18 0.83 -0.51 4.01 4.53 2dmiA4 GLY 7 HA3 0.02 0.02 0.28 -0.51 4.01 3.83 2dmiA4 LYS 8 H 0.02 0.21 0.13 -0.55 8.42 8.23 2dmiA4 LYS 8 HA -0.04 0.13 0.91 -0.75 4.32 4.57 2dmiA4 LYS 8 HB2 -0.13 -0.03 0.05 -0.04 1.87 1.73 2dmiA4 LYS 8 HB3 -0.17 0.10 -0.04 -0.04 1.79 1.65 2dmiA4 LYS 8 HG2 -0.08 0.00 -0.04 -0.04 1.46 1.30 2dmiA4 LYS 8 HG3 -0.05 0.06 -0.01 -0.04 1.46 1.42 2dmiA4 LYS 8 HD2 -0.03 0.00 -0.20 -0.04 1.69 1.42 2dmiA4 LYS 8 HD3 -0.03 -0.12 -0.61 -0.04 1.68 0.88 2dmiA4 LYS 8 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 2dmiA4 LYS 8 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 2dmiA4 LEU 9 H -0.04 0.12 0.10 -0.55 8.37 8.01 2dmiA4 LEU 9 HA 0.06 0.01 0.39 -0.75 4.35 4.06 2dmiA4 LEU 9 HB2 -0.03 -0.01 0.10 -0.04 1.64 1.66 2dmiA4 LEU 9 HB3 0.00 0.08 -0.06 -0.04 1.64 1.62 2dmiA4 LEU 9 HG 0.02 0.01 0.05 -0.04 1.64 1.68 2dmiA4 LEU 9 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2dmiA4 LEU 9 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 2dmiA4 TYR 10 H 0.19 0.12 0.21 -0.55 8.29 8.25 2dmiA4 TYR 10 HA -0.03 0.16 0.87 -0.75 4.56 4.80 2dmiA4 TYR 10 HB2 -0.02 -0.01 0.17 -0.04 3.06 3.15 2dmiA4 TYR 10 HB3 -0.03 -0.03 0.01 -0.04 2.98 2.88 2dmiA4 TYR 10 HD2 -0.03 -0.05 0.04 -0.04 7.15 7.07 2dmiA4 TYR 10 HE2 -0.02 -0.02 0.02 -0.04 6.85 6.79 2dmiA4 GLY 11 H -0.00 0.15 0.06 -0.55 8.43 8.08 2dmiA4 GLY 11 HA2 0.00 0.04 0.34 -0.51 4.01 3.89 2dmiA4 GLY 11 HA3 -0.01 0.13 0.47 -0.51 4.01 4.10 2dmiA4 SER 12 H -0.05 0.13 0.07 -0.55 8.46 8.07 2dmiA4 SER 12 HA -0.09 0.20 0.60 -0.75 4.49 4.45 2dmiA4 SER 12 HB2 -0.07 -0.06 0.13 -0.04 3.95 3.91 2dmiA4 SER 12 HB3 -0.16 -0.00 0.15 -0.04 3.93 3.87 2dmiA4 ILE 13 H -0.08 0.28 -0.81 -0.55 8.25 7.09 2dmiA4 ILE 13 HA -0.17 -0.06 0.27 -0.75 4.18 3.46 2dmiA4 ILE 13 HB -0.03 0.03 -0.01 -0.04 1.89 1.83 2dmiA4 ILE 13 HG12 -0.02 -0.01 0.00 -0.04 1.49 1.42 2dmiA4 ILE 13 HG13 -0.04 -0.05 -0.05 -0.04 1.21 1.03 2dmiA4 ILE 13 HG23 0.04 0.02 -0.08 -0.04 0.93 0.86 2dmiA4 ILE 13 HD13 -0.00 0.01 0.00 -0.04 0.88 0.84 2dmiA4 PHE 14 H -0.10 0.03 0.14 -0.55 8.34 7.85 2dmiA4 PHE 14 HA -0.00 0.07 0.45 -0.75 4.62 4.38 2dmiA4 PHE 14 HB2 -0.00 -0.06 0.11 -0.04 3.15 3.16 2dmiA4 PHE 14 HB3 -0.01 0.10 -0.03 -0.04 3.06 3.09 2dmiA4 PHE 14 HD2 -0.00 -0.01 0.04 -0.04 7.28 7.27 2dmiA4 PHE 14 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 2dmiA4 PHE 14 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 2dmiA4 THR 15 H 0.10 0.16 0.17 -0.55 8.28 8.16 2dmiA4 THR 15 HA 0.05 0.09 0.80 -0.75 4.39 4.58 2dmiA4 THR 15 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 2dmiA4 THR 15 HG23 0.01 0.05 -0.06 -0.04 1.22 1.17 2dmiA4 GLY 16 H 0.05 0.17 -0.01 -0.55 8.43 8.09 2dmiA4 GLY 16 HA2 0.02 -0.09 0.38 -0.51 4.01 3.82 2dmiA4 GLY 16 HA3 0.02 0.24 0.87 -0.51 4.01 4.64 2dmiA4 ALA 17 H 0.01 0.06 0.11 -0.55 8.40 8.04 2dmiA4 ALA 17 HA -0.02 0.22 0.73 -0.75 4.34 4.52 2dmiA4 ALA 17 HB3 -0.01 0.00 0.03 -0.04 1.41 1.40 2dmiA4 SER 18 H -0.04 0.23 0.06 -0.55 8.46 8.17 2dmiA4 SER 18 HA 0.01 0.08 0.73 -0.75 4.49 4.56 2dmiA4 SER 18 HB2 -0.01 0.10 -0.11 -0.04 3.95 3.89 2dmiA4 SER 18 HB3 -0.03 0.06 -0.19 -0.04 3.93 3.73 2dmiA4 LYS 19 H 0.05 0.17 0.09 -0.55 8.42 8.18 2dmiA4 LYS 19 HA -0.16 0.10 0.59 -0.75 4.32 4.10 2dmiA4 LYS 19 HB2 0.18 0.15 0.23 -0.04 1.87 2.40 2dmiA4 LYS 19 HB3 -0.37 -0.06 0.03 -0.04 1.79 1.35 2dmiA4 LYS 19 HG2 0.05 0.02 0.10 -0.04 1.46 1.59 2dmiA4 LYS 19 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.38 2dmiA4 LYS 19 HD2 0.00 -0.13 -0.18 -0.04 1.69 1.35 2dmiA4 LYS 19 HD3 0.07 0.04 0.12 -0.04 1.68 1.87 2dmiA4 LYS 19 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2dmiA4 LYS 19 HE3 0.04 0.02 0.03 -0.04 2.99 3.03 2dmiA4 PHE 20 H 0.25 0.32 0.13 -0.55 8.34 8.48 2dmiA4 PHE 20 HA 0.04 0.23 0.91 -0.75 4.62 5.04 2dmiA4 PHE 20 HB2 0.10 0.00 -0.06 -0.04 3.15 3.15 2dmiA4 PHE 20 HB3 0.08 0.02 0.07 -0.04 3.06 3.18 2dmiA4 PHE 20 HD2 0.05 0.10 -0.16 -0.04 7.28 7.23 2dmiA4 PHE 20 HE2 0.03 0.06 0.02 -0.04 7.38 7.45 2dmiA4 PHE 20 HZ 0.02 0.03 0.02 -0.04 7.32 7.35 2dmiA4 ARG 21 H 0.20 0.16 0.17 -0.55 8.46 8.43 2dmiA4 ARG 21 HA 0.09 0.21 0.78 -0.75 4.34 4.66 2dmiA4 ARG 21 HB2 0.05 -0.00 -0.08 -0.04 1.90 1.83 2dmiA4 ARG 21 HB3 0.04 0.01 -0.06 -0.04 1.80 1.75 2dmiA4 ARG 21 HG2 -0.00 0.01 -0.14 -0.04 1.67 1.50 2dmiA4 ARG 21 HG3 0.02 0.06 -0.48 -0.04 1.67 1.23 2dmiA4 ARG 21 HD2 -0.01 0.03 -0.12 -0.04 3.22 3.08 2dmiA4 ARG 21 HD3 -0.03 0.01 -0.13 -0.04 3.22 3.03 2dmiA4 CYS 22 H 0.07 0.29 0.01 -0.55 8.50 8.31 2dmiA4 CYS 22 HA 0.15 0.14 1.01 -0.75 4.58 5.13 2dmiA4 CYS 22 HB2 0.18 0.09 -0.01 -0.04 2.97 3.19 2dmiA4 CYS 22 HB3 0.14 0.21 0.35 -0.04 2.97 3.63 2dmiA4 LYS 23 H 0.08 0.12 -0.01 -0.55 8.42 8.06 2dmiA4 LYS 23 HA 0.03 0.05 0.25 -0.75 4.32 3.90 2dmiA4 LYS 23 HB2 0.04 -0.00 0.10 -0.04 1.87 1.97 2dmiA4 LYS 23 HB3 0.05 0.03 -0.08 -0.04 1.79 1.74 2dmiA4 LYS 23 HG2 0.01 -0.03 -0.25 -0.04 1.46 1.15 2dmiA4 LYS 23 HG3 0.01 0.03 -0.08 -0.04 1.46 1.38 2dmiA4 LYS 23 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 2dmiA4 LYS 23 HD3 0.04 0.00 0.04 -0.04 1.68 1.72 2dmiA4 LYS 23 HE2 -0.00 0.04 -0.07 -0.04 2.99 2.92 2dmiA4 LYS 23 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 2dmiA4 ASP 24 H 0.04 -0.08 -0.77 -0.55 8.40 7.03 2dmiA4 ASP 24 HA -0.12 0.08 0.50 -0.75 4.63 4.34 2dmiA4 ASP 24 HB2 -0.16 -0.10 0.13 -0.04 2.71 2.53 2dmiA4 ASP 24 HB3 -0.48 -0.12 0.16 -0.04 2.70 2.22 2dmiA4 CYS 25 H 0.09 -0.03 0.13 -0.55 8.50 8.15 2dmiA4 CYS 25 HA 0.01 0.19 0.85 -0.75 4.58 4.88 2dmiA4 CYS 25 HB2 0.11 -0.00 0.06 -0.04 2.97 3.09 2dmiA4 CYS 25 HB3 0.29 0.02 0.03 -0.04 2.97 3.28 2dmiA4 SER 26 H 0.01 0.16 0.09 -0.55 8.46 8.17 2dmiA4 SER 26 HA -0.01 0.14 0.42 -0.75 4.49 4.29 2dmiA4 SER 26 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 2dmiA4 SER 26 HB3 -0.02 0.01 0.18 -0.04 3.93 4.06 2dmiA4 ALA 27 H -0.01 0.49 -0.84 -0.55 8.40 7.49 2dmiA4 ALA 27 HA -0.15 0.17 0.92 -0.75 4.34 4.52 2dmiA4 ALA 27 HB3 -0.19 -0.01 -0.05 -0.04 1.41 1.11 2dmiA4 ALA 28 H -0.21 0.19 0.12 -0.55 8.40 7.96 2dmiA4 ALA 28 HA -0.04 0.15 0.87 -0.75 4.34 4.57 2dmiA4 ALA 28 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 2dmiA4 TYR 29 H 0.16 0.43 0.13 -0.55 8.29 8.46 2dmiA4 TYR 29 HA 0.02 0.19 0.84 -0.75 4.56 4.86 2dmiA4 TYR 29 HB2 0.02 -0.01 -0.09 -0.04 3.06 2.95 2dmiA4 TYR 29 HB3 -0.00 -0.10 -0.01 -0.04 2.98 2.82 2dmiA4 TYR 29 HD2 -0.02 -0.06 -0.16 -0.04 7.15 6.87 2dmiA4 TYR 29 HE2 -0.19 -0.00 -0.11 -0.04 6.85 6.51 2dmiA4 ASP 30 H 0.17 0.20 0.15 -0.55 8.40 8.37 2dmiA4 ASP 30 HA 0.13 0.04 0.48 -0.75 4.63 4.53 2dmiA4 ASP 30 HB2 0.09 -0.03 0.08 -0.04 2.71 2.81 2dmiA4 ASP 30 HB3 0.08 0.04 0.09 -0.04 2.70 2.88 2dmiA4 THR 31 H 0.12 0.08 -0.07 -0.55 8.28 7.86 2dmiA4 THR 31 HA 0.15 0.28 0.93 -0.75 4.39 5.00 2dmiA4 THR 31 HB -0.05 -0.09 0.06 -0.04 4.32 4.20 2dmiA4 THR 31 HG23 0.06 0.04 -0.11 -0.04 1.22 1.17 2dmiA4 LEU 32 H -0.55 0.24 0.13 -0.55 8.37 7.65 2dmiA4 LEU 32 HA -0.98 0.14 0.42 -0.75 4.35 3.17 2dmiA4 LEU 32 HB2 -1.66 0.10 0.12 -0.04 1.64 0.15 2dmiA4 LEU 32 HB3 -0.42 -0.02 0.15 -0.04 1.64 1.31 2dmiA4 LEU 32 HG -0.24 -0.05 -0.15 -0.04 1.64 1.15 2dmiA4 LEU 32 HD13 -0.20 0.01 0.03 -0.04 0.93 0.74 2dmiA4 LEU 32 HD23 -0.03 0.03 -0.00 -0.04 0.89 0.85 2dmiA4 VAL 33 H -0.22 0.14 -0.02 -0.55 8.24 7.59 2dmiA4 VAL 33 HA -0.13 0.09 0.34 -0.75 4.13 3.68 2dmiA4 VAL 33 HB -0.08 0.05 0.10 -0.04 2.12 2.14 2dmiA4 VAL 33 HG13 -0.08 -0.01 -0.06 -0.04 0.97 0.77 2dmiA4 VAL 33 HG23 -0.07 0.03 -0.07 -0.04 0.95 0.80 2dmiA4 GLU 34 H -0.16 0.03 -0.52 -0.55 8.60 7.41 2dmiA4 GLU 34 HA -0.20 0.10 0.35 -0.75 4.29 3.78 2dmiA4 GLU 34 HB2 -0.11 0.05 0.04 -0.04 2.09 2.02 2dmiA4 GLU 34 HB3 -0.29 0.06 -0.01 -0.04 1.99 1.70 2dmiA4 GLU 34 HG2 -0.07 -0.06 -0.02 -0.04 2.34 2.15 2dmiA4 GLU 34 HG3 0.00 -0.04 0.02 -0.04 2.34 2.29 2dmiA4 LEU 35 H -0.29 0.33 -0.37 -0.55 8.37 7.49 2dmiA4 LEU 35 HA -0.62 0.11 0.54 -0.75 4.35 3.62 2dmiA4 LEU 35 HB2 0.08 -0.01 -0.02 -0.04 1.64 1.65 2dmiA4 LEU 35 HB3 -0.17 0.07 0.23 -0.04 1.64 1.73 2dmiA4 LEU 35 HG 0.05 -0.03 -0.37 -0.04 1.64 1.25 2dmiA4 LEU 35 HD13 0.25 0.01 -0.15 -0.04 0.93 1.00 2dmiA4 LEU 35 HD23 0.15 0.04 -0.02 -0.04 0.89 1.02 2dmiA4 THR 36 H -0.16 0.68 0.10 -0.55 8.28 8.36 2dmiA4 THR 36 HA -0.02 0.03 0.33 -0.75 4.39 3.97 2dmiA4 THR 36 HB -0.04 0.04 -0.04 -0.04 4.32 4.24 2dmiA4 THR 36 HG23 -0.05 -0.02 -0.02 -0.04 1.22 1.09 2dmiA4 VAL 37 H -0.12 0.43 -0.40 -0.55 8.24 7.59 2dmiA4 VAL 37 HA -0.06 0.03 0.36 -0.75 4.13 3.70 2dmiA4 VAL 37 HB -0.09 0.01 0.07 -0.04 2.12 2.08 2dmiA4 VAL 37 HG13 -0.15 -0.03 -0.02 -0.04 0.97 0.72 2dmiA4 VAL 37 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 2dmiA4 HIS 38 H -0.06 0.44 -0.43 -0.55 8.41 7.81 2dmiA4 HIS 38 HA -0.10 0.07 0.66 -0.75 4.63 4.50 2dmiA4 HIS 38 HB2 -0.09 -0.01 0.08 -0.04 3.26 3.20 2dmiA4 HIS 38 HB3 -0.19 0.15 0.21 -0.04 3.20 3.33 2dmiA4 HIS 38 HD2 0.07 0.02 -0.20 -0.04 6.97 6.82 2dmiA4 HIS 38 HE1 -0.19 0.00 -0.03 -0.04 7.75 7.49 2dmiA4 MET 39 H -0.00 0.57 0.00 -0.55 8.47 8.49 2dmiA4 MET 39 HA -0.22 -0.09 0.23 -0.75 4.52 3.69 2dmiA4 MET 39 HB2 0.01 0.01 0.07 -0.04 2.15 2.20 2dmiA4 MET 39 HB3 0.03 0.25 -0.03 -0.04 2.03 2.24 2dmiA4 MET 39 HG2 0.20 -0.05 -0.27 -0.04 2.63 2.47 2dmiA4 MET 39 HG3 0.11 0.01 -0.33 -0.04 2.56 2.30 2dmiA4 MET 39 HE3 0.11 0.01 -0.02 -0.04 2.10 2.16 2dmiA4 ASN 40 H -0.10 0.40 -0.31 -0.55 8.53 7.98 2dmiA4 ASN 40 HA -0.11 0.15 0.53 -0.75 4.76 4.57 2dmiA4 ASN 40 HB2 -0.06 0.04 0.07 -0.04 2.88 2.89 2dmiA4 ASN 40 HB3 -0.05 -0.01 -0.06 -0.04 2.79 2.63 2dmiA4 ASN 40 HD21 -0.02 0.26 -0.01 -0.04 7.03 7.22 2dmiA4 ASN 40 HD22 0.02 -0.09 -0.03 -0.04 7.74 7.60 2dmiA4 GLU 41 H -0.13 0.24 -0.21 -0.55 8.60 7.95 2dmiA4 GLU 41 HA -0.09 0.00 0.37 -0.75 4.29 3.82 2dmiA4 GLU 41 HB2 -0.12 0.05 0.37 -0.04 2.09 2.35 2dmiA4 GLU 41 HB3 -0.09 -0.05 0.03 -0.04 1.99 1.83 2dmiA4 GLU 41 HG2 -0.06 0.14 0.17 -0.04 2.34 2.55 2dmiA4 GLU 41 HG3 -0.05 -0.10 0.05 -0.04 2.34 2.21 2dmiA4 THR 42 H -0.36 0.52 -0.02 -0.55 8.28 7.87 2dmiA4 THR 42 HA -0.18 0.08 0.59 -0.75 4.39 4.13 2dmiA4 THR 42 HB -0.44 -0.04 0.04 -0.04 4.32 3.83 2dmiA4 THR 42 HG23 -0.25 -0.00 0.03 -0.04 1.22 0.96 2dmiA4 GLY 43 H -0.35 0.21 -0.19 -0.55 8.43 7.55 2dmiA4 GLY 43 HA2 -0.23 0.06 0.35 -0.51 4.01 3.68 2dmiA4 GLY 43 HA3 -0.14 0.08 0.83 -0.51 4.01 4.27 2dmiA4 HIS 44 H -0.21 -0.04 -0.01 -0.55 8.41 7.61 2dmiA4 HIS 44 HA -0.15 0.01 0.34 -0.75 4.63 4.09 2dmiA4 HIS 44 HB2 -0.06 -0.02 0.00 -0.04 3.26 3.14 2dmiA4 HIS 44 HB3 0.04 -0.09 0.15 -0.04 3.20 3.26 2dmiA4 HIS 44 HD2 -0.10 0.04 -0.09 -0.04 6.97 6.77 2dmiA4 HIS 44 HE1 0.12 -0.00 -0.03 -0.04 7.75 7.80 2dmiA4 TYR 45 H 0.10 0.05 0.20 -0.55 8.29 8.08 2dmiA4 TYR 45 HA 0.02 0.22 0.92 -0.75 4.56 4.96 2dmiA4 TYR 45 HB2 -0.07 -0.03 0.07 -0.04 3.06 2.99 2dmiA4 TYR 45 HB3 -0.11 0.02 0.15 -0.04 2.98 3.00 2dmiA4 TYR 45 HD2 -0.04 -0.09 0.06 -0.04 7.15 7.05 2dmiA4 TYR 45 HE2 -0.01 -0.04 0.00 -0.04 6.85 6.76 2dmiA4 ARG 46 H 0.18 0.15 0.17 -0.55 8.46 8.41 2dmiA4 ARG 46 HA 0.14 0.13 0.62 -0.75 4.34 4.47 2dmiA4 ARG 46 HB2 0.11 0.02 0.13 -0.04 1.90 2.12 2dmiA4 ARG 46 HB3 0.08 0.04 0.06 -0.04 1.80 1.95 2dmiA4 ARG 46 HG2 0.14 -0.02 -0.03 -0.04 1.67 1.71 2dmiA4 ARG 46 HG3 0.16 0.04 0.13 -0.04 1.67 1.97 2dmiA4 ARG 46 HD2 0.22 -0.02 0.01 -0.04 3.22 3.40 2dmiA4 ARG 46 HD3 0.10 -0.01 0.02 -0.04 3.22 3.29 2dmiA4 ASP 47 H 0.11 0.20 0.16 -0.55 8.40 8.33 2dmiA4 ASP 47 HA 0.06 0.23 0.68 -0.75 4.63 4.84 2dmiA4 ASP 47 HB2 0.06 -0.21 0.12 -0.04 2.71 2.64 2dmiA4 ASP 47 HB3 0.07 -0.00 0.10 -0.04 2.70 2.83 2dmiA4 ASP 48 H 0.10 0.21 -0.73 -0.55 8.40 7.43 2dmiA4 ASP 48 HA 0.10 0.22 0.84 -0.75 4.63 5.04 2dmiA4 ASP 48 HB2 0.11 -0.07 -0.08 -0.04 2.71 2.62 2dmiA4 ASP 48 HB3 0.09 0.06 -0.01 -0.04 2.70 2.80 2dmiA4 ASN 49 H 0.09 0.11 0.08 -0.55 8.53 8.27 2dmiA4 ASN 49 HA 0.07 0.03 0.37 -0.75 4.76 4.48 2dmiA4 ASN 49 HB2 -0.01 0.07 0.02 -0.04 2.88 2.93 2dmiA4 ASN 49 HB3 0.04 0.01 0.11 -0.04 2.79 2.92 2dmiA4 ASN 49 HD21 0.04 -0.00 0.04 -0.04 7.03 7.07 2dmiA4 ASN 49 HD22 0.05 0.04 0.16 -0.04 7.74 7.95 2dmiA4 HIS 50 H -0.07 0.10 0.28 -0.55 8.41 8.19 2dmiA4 HIS 50 HA -0.03 0.12 0.85 -0.75 4.63 4.82 2dmiA4 HIS 50 HB2 -0.12 -0.00 0.17 -0.04 3.26 3.26 2dmiA4 HIS 50 HB3 -0.06 0.00 0.09 -0.04 3.20 3.18 2dmiA4 HIS 50 HD2 -0.11 0.17 -0.09 -0.04 6.97 6.89 2dmiA4 HIS 50 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73 2dmiA4 GLU 51 H 0.03 0.11 0.15 -0.55 8.60 8.34 2dmiA4 GLU 51 HA -0.09 0.22 0.88 -0.75 4.29 4.55 2dmiA4 GLU 51 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 2dmiA4 GLU 51 HB3 -0.03 -0.08 0.15 -0.04 1.99 1.99 2dmiA4 GLU 51 HG2 -0.04 0.07 -0.08 -0.04 2.34 2.26 2dmiA4 GLU 51 HG3 -0.02 0.00 -0.10 -0.04 2.34 2.19 2dmiA4 THR 52 H -0.04 0.14 0.15 -0.55 8.28 7.98 2dmiA4 THR 52 HA -0.02 0.03 0.34 -0.75 4.39 3.99 2dmiA4 THR 52 HB -0.01 0.15 0.08 -0.04 4.32 4.50 2dmiA4 THR 52 HG23 0.00 -0.00 0.11 -0.04 1.22 1.29 2dmiA4 ASP 53 H -0.07 0.02 -0.33 -0.55 8.40 7.48 2dmiA4 ASP 53 HA 0.03 0.20 0.86 -0.75 4.63 4.97 2dmiA4 ASP 53 HB2 -0.01 -0.09 0.10 -0.04 2.71 2.67 2dmiA4 ASP 53 HB3 0.03 0.08 -0.17 -0.04 2.70 2.60 2dmiA4 ASN 54 H 0.02 0.10 0.11 -0.55 8.53 8.22 2dmiA4 ASN 54 HA -0.00 0.07 0.42 -0.75 4.76 4.49 2dmiA4 ASN 54 HB2 0.03 0.01 0.11 -0.04 2.88 2.99 2dmiA4 ASN 54 HB3 0.03 0.01 -0.03 -0.04 2.79 2.76 2dmiA4 ASN 54 HD21 0.01 0.01 0.00 -0.04 7.03 7.02 2dmiA4 ASN 54 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2dmiA4 ASN 55 H -0.01 0.14 0.08 -0.55 8.53 8.20 2dmiA4 ASN 55 HA -0.04 0.20 0.91 -0.75 4.76 5.08 2dmiA4 ASN 55 HB2 -0.04 0.03 0.01 -0.04 2.88 2.84 2dmiA4 ASN 55 HB3 -0.02 -0.03 0.19 -0.04 2.79 2.88 2dmiA4 ASN 55 HD21 -0.03 -0.06 -0.35 -0.04 7.03 6.55 2dmiA4 ASN 55 HD22 -0.07 0.01 -0.16 -0.04 7.74 7.48 2dmiA4 ASN 56 H 0.02 0.24 -0.02 -0.55 8.53 8.22 2dmiA4 ASN 56 HA 0.04 0.17 0.68 -0.75 4.76 4.89 2dmiA4 ASN 56 HB2 0.12 -0.19 -0.04 -0.04 2.88 2.73 2dmiA4 ASN 56 HB3 0.07 0.03 0.01 -0.04 2.79 2.86 2dmiA4 ASN 56 HD21 0.07 -0.11 -0.03 -0.04 7.03 6.93 2dmiA4 ASN 56 HD22 0.11 -0.01 0.06 -0.04 7.74 7.86 2dmiA4 PRO 57 HA 0.01 0.13 0.43 -0.51 4.44 4.49 2dmiA4 PRO 57 HB2 0.06 0.06 -0.01 -0.04 2.28 2.35 2dmiA4 PRO 57 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2dmiA4 PRO 57 HG2 0.06 -0.08 0.11 -0.04 2.03 2.08 2dmiA4 PRO 57 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 2dmiA4 PRO 57 HD2 0.06 0.07 0.20 -0.04 3.68 3.97 2dmiA4 PRO 57 HD3 0.03 0.24 0.23 -0.04 3.65 4.11 2dmiA4 LYS 58 H 0.13 0.13 -0.06 -0.55 8.42 8.07 2dmiA4 LYS 58 HA 0.59 0.25 0.76 -0.75 4.32 5.15 2dmiA4 LYS 58 HB2 0.12 0.02 0.17 -0.04 1.87 2.15 2dmiA4 LYS 58 HB3 0.17 0.04 -0.10 -0.04 1.79 1.86 2dmiA4 LYS 58 HG2 0.08 -0.05 -0.01 -0.04 1.46 1.44 2dmiA4 LYS 58 HG3 0.07 0.02 -0.03 -0.04 1.46 1.48 2dmiA4 LYS 58 HD2 0.03 0.00 0.00 -0.04 1.69 1.68 2dmiA4 LYS 58 HD3 0.04 0.02 0.03 -0.04 1.68 1.73 2dmiA4 LYS 58 HE2 0.06 0.02 -0.03 -0.04 2.99 3.00 2dmiA4 LYS 58 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 2dmiA4 ARG 59 H 0.32 0.18 -0.42 -0.55 8.46 7.98 2dmiA4 ARG 59 HA 0.04 0.23 0.77 -0.75 4.34 4.63 2dmiA4 ARG 59 HB2 0.08 -0.07 -0.13 -0.04 1.90 1.74 2dmiA4 ARG 59 HB3 0.10 -0.01 0.16 -0.04 1.80 2.01 2dmiA4 ARG 59 HG2 0.02 0.07 0.03 -0.04 1.67 1.74 2dmiA4 ARG 59 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.64 2dmiA4 ARG 59 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2dmiA4 ARG 59 HD3 0.06 -0.03 0.05 -0.04 3.22 3.26 2dmiA4 TRP 60 H 0.01 0.24 -0.20 -0.55 7.97 7.47 2dmiA4 TRP 60 HA 0.01 0.17 0.86 -0.75 4.62 4.90 2dmiA4 TRP 60 HB2 -0.01 0.02 0.02 -0.04 3.23 3.23 2dmiA4 TRP 60 HB3 -0.01 -0.01 -0.20 -0.04 3.23 2.97 2dmiA4 TRP 60 HD1 -0.00 -0.01 -0.17 -0.04 7.22 7.00 2dmiA4 TRP 60 HE1 -0.00 -0.02 -0.01 -0.04 10.20 10.13 2dmiA4 TRP 60 HE3 -0.01 -0.20 -0.20 -0.04 7.59 7.14 2dmiA4 TRP 60 HZ2 -0.00 -0.02 0.02 -0.04 7.44 7.39 2dmiA4 TRP 60 HZ3 -0.00 0.05 0.11 -0.04 7.13 7.24 2dmiA4 TRP 60 HH2 -0.00 -0.01 0.03 -0.04 7.19 7.17 2dmiA4 SER 61 H 0.06 0.32 0.12 -0.55 8.46 8.41 2dmiA4 SER 61 HA -0.12 0.06 0.37 -0.75 4.49 4.05 2dmiA4 SER 61 HB2 -0.16 -0.01 0.10 -0.04 3.95 3.84 2dmiA4 SER 61 HB3 -0.40 0.19 0.03 -0.04 3.93 3.71 2dmiA4 LYS 62 H -0.05 0.16 0.14 -0.55 8.42 8.11 2dmiA4 LYS 62 HA 0.02 0.21 0.97 -0.75 4.32 4.76 2dmiA4 LYS 62 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 2dmiA4 LYS 62 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 2dmiA4 LYS 62 HG2 -0.02 0.23 -0.25 -0.04 1.46 1.38 2dmiA4 LYS 62 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.38 2dmiA4 LYS 62 HD2 -0.02 -0.04 0.09 -0.04 1.69 1.68 2dmiA4 LYS 62 HD3 -0.04 -0.05 0.20 -0.04 1.68 1.74 2dmiA4 LYS 62 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.91 2dmiA4 LYS 62 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 2dmiA4 PRO 63 HA -0.02 0.07 0.39 -0.51 4.44 4.37 2dmiA4 PRO 63 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 2dmiA4 PRO 63 HB3 -0.01 0.02 0.08 -0.04 2.02 2.08 2dmiA4 PRO 63 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 2dmiA4 PRO 63 HG3 0.01 0.09 0.08 -0.04 2.03 2.16 2dmiA4 PRO 63 HD2 0.02 0.05 0.25 -0.04 3.68 3.95 2dmiA4 PRO 63 HD3 0.02 0.19 0.19 -0.04 3.65 4.01 2dmiA4 ARG 64 H -0.02 0.18 0.09 -0.55 8.46 8.16 2dmiA4 ARG 64 HA -0.02 0.03 0.43 -0.75 4.34 4.03 2dmiA4 ARG 64 HB2 -0.03 0.25 -0.18 -0.04 1.90 1.89 2dmiA4 ARG 64 HB3 -0.03 -0.03 -0.05 -0.04 1.80 1.65 2dmiA4 ARG 64 HG2 -0.03 -0.04 -0.22 -0.04 1.67 1.34 2dmiA4 ARG 64 HG3 -0.04 0.01 0.02 -0.04 1.67 1.61 2dmiA4 ARG 64 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.12 2dmiA4 ARG 64 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.06 2dmiA4 LYS 65 H -0.02 0.24 0.07 -0.55 8.42 8.16 2dmiA4 LYS 65 HA -0.01 0.05 0.50 -0.75 4.32 4.11 2dmiA4 LYS 65 HB2 -0.00 -0.02 0.00 -0.04 1.87 1.81 2dmiA4 LYS 65 HB3 -0.01 0.17 -0.01 -0.04 1.79 1.89 2dmiA4 LYS 65 HG2 -0.01 0.03 -0.12 -0.04 1.46 1.33 2dmiA4 LYS 65 HG3 -0.01 -0.07 -0.04 -0.04 1.46 1.30 2dmiA4 LYS 65 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 2dmiA4 LYS 65 HD3 -0.00 -0.00 -0.10 -0.04 1.68 1.53 2dmiA4 LYS 65 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 2dmiA4 LYS 65 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2dmiA4 ARG 66 H 0.01 0.20 0.02 -0.55 8.46 8.13 2dmiA4 ARG 66 HA 0.01 0.04 0.46 -0.75 4.34 4.10 2dmiA4 ARG 66 HB2 0.03 -0.01 0.01 -0.04 1.90 1.89 2dmiA4 ARG 66 HB3 -0.00 0.21 0.10 -0.04 1.80 2.07 2dmiA4 ARG 66 HG2 -0.02 -0.04 -0.30 -0.04 1.67 1.26 2dmiA4 ARG 66 HG3 0.02 -0.01 0.08 -0.04 1.67 1.72 2dmiA4 ARG 66 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.09 2dmiA4 ARG 66 HD3 0.05 0.01 -0.05 -0.04 3.22 3.18 2dmiA4 SER 67 H 0.02 0.25 0.08 -0.55 8.46 8.26 2dmiA4 SER 67 HA 0.04 0.06 0.48 -0.75 4.49 4.32 2dmiA4 SER 67 HB2 0.02 -0.04 -0.18 -0.04 3.95 3.70 2dmiA4 SER 67 HB3 0.02 -0.07 -0.04 -0.04 3.93 3.80 2dmiA4 LEU 68 H 0.03 0.21 0.05 -0.55 8.37 8.11 2dmiA4 LEU 68 HA 0.01 0.23 0.88 -0.75 4.35 4.73 2dmiA4 LEU 68 HB2 0.02 -0.02 0.03 -0.04 1.64 1.64 2dmiA4 LEU 68 HB3 0.01 0.03 0.20 -0.04 1.64 1.84 2dmiA4 LEU 68 HG 0.01 0.02 0.06 -0.04 1.64 1.68 2dmiA4 LEU 68 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 2dmiA4 LEU 68 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 2dmiA4 LEU 69 H 0.01 0.19 -0.46 -0.55 8.37 7.56 2dmiA4 LEU 69 HA 0.01 0.22 0.88 -0.75 4.35 4.70 2dmiA4 LEU 69 HB2 0.01 -0.06 -0.08 -0.04 1.64 1.48 2dmiA4 LEU 69 HB3 0.01 0.03 0.20 -0.04 1.64 1.83 2dmiA4 LEU 69 HG 0.01 0.05 0.06 -0.04 1.64 1.72 2dmiA4 LEU 69 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 2dmiA4 LEU 69 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 2dmiA4 GLU 70 H 0.01 0.23 -0.24 -0.55 8.60 8.05 2dmiA4 GLU 70 HA 0.00 0.20 0.81 -0.75 4.29 4.55 2dmiA4 GLU 70 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 2dmiA4 GLU 70 HB3 0.00 0.04 -0.08 -0.04 1.99 1.91 2dmiA4 GLU 70 HG2 0.01 -0.07 -0.07 -0.04 2.34 2.17 2dmiA4 GLU 70 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 2dmiA4 MET 71 H 0.00 0.20 -0.19 -0.55 8.47 7.93 2dmiA4 MET 71 HA 0.00 0.23 0.96 -0.75 4.52 4.96 2dmiA4 MET 71 HB2 0.00 -0.02 0.15 -0.04 2.15 2.24 2dmiA4 MET 71 HB3 0.00 0.05 0.07 -0.04 2.03 2.11 2dmiA4 MET 71 HG2 0.00 0.07 -0.04 -0.04 2.63 2.62 2dmiA4 MET 71 HG3 0.00 -0.15 -0.26 -0.04 2.56 2.11 2dmiA4 MET 71 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 2dmiA4 GLU 72 H 0.00 0.26 -0.02 -0.55 8.60 8.29 2dmiA4 GLU 72 HA -0.00 0.23 0.84 -0.75 4.29 4.60 2dmiA4 GLU 72 HB2 -0.00 -0.13 0.10 -0.04 2.09 2.02 2dmiA4 GLU 72 HB3 -0.00 0.05 -0.12 -0.04 1.99 1.88 2dmiA4 GLU 72 HG2 -0.00 -0.01 -0.12 -0.04 2.34 2.17 2dmiA4 GLU 72 HG3 -0.00 0.02 -0.20 -0.04 2.34 2.12 2dmiA4 GLY 73 H -0.00 0.10 0.04 -0.55 8.43 8.01 2dmiA4 GLY 73 HA2 -0.00 0.01 0.33 -0.51 4.01 3.85 2dmiA4 GLY 73 HA3 0.00 0.26 0.83 -0.51 4.01 4.59 2dmiA4 LYS 74 H -0.00 0.16 0.10 -0.55 8.42 8.12 2dmiA4 LYS 74 HA -0.00 0.18 0.53 -0.75 4.32 4.27 2dmiA4 LYS 74 HB2 -0.01 -0.03 0.14 -0.04 1.87 1.93 2dmiA4 LYS 74 HB3 -0.00 0.02 0.18 -0.04 1.79 1.95 2dmiA4 LYS 74 HG2 -0.00 -0.02 0.10 -0.04 1.46 1.50 2dmiA4 LYS 74 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 2dmiA4 LYS 74 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 2dmiA4 LYS 74 HD3 -0.01 0.07 0.02 -0.04 1.68 1.72 2dmiA4 LYS 74 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 2dmiA4 LYS 74 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2dmiA4 GLU 75 H 0.00 0.42 -0.94 -0.55 8.60 7.53 2dmiA4 GLU 75 HA 0.01 0.15 0.85 -0.75 4.29 4.55 2dmiA4 GLU 75 HB2 0.01 0.01 0.00 -0.04 2.09 2.06 2dmiA4 GLU 75 HB3 0.01 -0.08 0.02 -0.04 1.99 1.90 2dmiA4 GLU 75 HG2 0.01 -0.01 -0.29 -0.04 2.34 2.01 2dmiA4 GLU 75 HG3 0.01 0.03 -0.04 -0.04 2.34 2.29 2dmiA4 ASP 76 H 0.02 0.21 0.00 -0.55 8.40 8.08 2dmiA4 ASP 76 HA 0.01 0.24 0.53 -0.75 4.63 4.65 2dmiA4 ASP 76 HB2 0.01 0.05 0.06 -0.04 2.71 2.80 2dmiA4 ASP 76 HB3 0.02 -0.15 0.17 -0.04 2.70 2.69 2dmiA4 ALA 77 H 0.01 0.34 -0.92 -0.55 8.40 7.28 2dmiA4 ALA 77 HA 0.01 0.03 0.21 -0.75 4.34 3.83 2dmiA4 ALA 77 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 2dmiA4 GLN 78 H 0.02 -0.04 -0.38 -0.55 8.47 7.52 2dmiA4 GLN 78 HA 0.02 -0.02 0.23 -0.75 4.36 3.84 2dmiA4 GLN 78 HB2 0.02 0.00 0.11 -0.04 2.15 2.24 2dmiA4 GLN 78 HB3 0.02 -0.04 0.00 -0.04 2.02 1.95 2dmiA4 GLN 78 HG2 0.01 -0.01 -0.81 -0.04 2.40 1.56 2dmiA4 GLN 78 HG3 0.01 0.05 0.07 -0.04 2.39 2.48 2dmiA4 GLN 78 HE21 0.01 0.04 -0.10 -0.04 6.97 6.88 2dmiA4 GLN 78 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 2dmiA4 LYS 79 H 0.02 0.16 -0.18 -0.55 8.42 7.87 2dmiA4 LYS 79 HA 0.02 0.19 0.94 -0.75 4.32 4.71 2dmiA4 LYS 79 HB2 0.01 0.17 -0.02 -0.04 1.87 1.99 2dmiA4 LYS 79 HB3 0.01 -0.09 -0.00 -0.04 1.79 1.68 2dmiA4 LYS 79 HG2 0.01 0.02 0.11 -0.04 1.46 1.56 2dmiA4 LYS 79 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2dmiA4 LYS 79 HD2 0.01 -0.01 -0.14 -0.04 1.69 1.51 2dmiA4 LYS 79 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 2dmiA4 LYS 79 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2dmiA4 LYS 79 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2dmiA4 VAL 80 H 0.03 0.02 0.11 -0.55 8.24 7.85 2dmiA4 VAL 80 HA 0.03 0.23 0.92 -0.75 4.13 4.57 2dmiA4 VAL 80 HB 0.02 0.06 -0.05 -0.04 2.12 2.11 2dmiA4 VAL 80 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.87 2dmiA4 VAL 80 HG23 0.04 0.03 -0.06 -0.04 0.95 0.91 2dmiA4 LEU 81 H 0.07 0.24 0.05 -0.55 8.37 8.18 2dmiA4 LEU 81 HA 0.07 0.10 0.54 -0.75 4.35 4.32 2dmiA4 LEU 81 HB2 0.17 -0.09 -0.04 -0.04 1.64 1.64 2dmiA4 LEU 81 HB3 0.06 -0.01 -0.07 -0.04 1.64 1.58 2dmiA4 LEU 81 HG 0.07 0.13 -0.11 -0.04 1.64 1.68 2dmiA4 LEU 81 HD13 0.03 0.08 -0.64 -0.04 0.93 0.37 2dmiA4 LEU 81 HD23 0.03 0.04 -0.19 -0.04 0.89 0.73 2dmiA4 LYS 82 H 0.10 0.31 0.24 -0.55 8.42 8.52 2dmiA4 LYS 82 HA 0.25 0.39 0.67 -0.75 4.32 4.87 2dmiA4 LYS 82 HB2 0.07 0.03 -0.41 -0.04 1.87 1.51 2dmiA4 LYS 82 HB3 0.07 0.01 -0.17 -0.04 1.79 1.66 2dmiA4 LYS 82 HG2 0.07 -0.17 -0.21 -0.04 1.46 1.11 2dmiA4 LYS 82 HG3 0.02 -0.01 -0.50 -0.04 1.46 0.92 2dmiA4 LYS 82 HD2 0.02 -0.00 -0.20 -0.04 1.69 1.47 2dmiA4 LYS 82 HD3 -0.00 0.06 -0.20 -0.04 1.68 1.50 2dmiA4 LYS 82 HE2 -0.01 0.06 -0.12 -0.04 2.99 2.88 2dmiA4 LYS 82 HE3 -0.03 -0.04 -0.15 -0.04 2.99 2.74 2dmiA4 CYS 83 H 0.20 0.10 0.11 -0.55 8.50 8.35 2dmiA4 CYS 83 HA 0.18 0.21 0.89 -0.75 4.58 5.11 2dmiA4 CYS 83 HB2 0.31 0.13 0.06 -0.04 2.97 3.42 2dmiA4 CYS 83 HB3 0.27 -0.09 0.23 -0.04 2.97 3.34 2dmiA4 MET 84 H 0.11 0.27 0.09 -0.55 8.47 8.40 2dmiA4 MET 84 HA 0.05 0.08 0.25 -0.75 4.52 4.15 2dmiA4 MET 84 HB2 0.06 -0.00 0.13 -0.04 2.15 2.29 2dmiA4 MET 84 HB3 0.05 0.04 0.01 -0.04 2.03 2.09 2dmiA4 MET 84 HG2 0.01 0.05 0.01 -0.04 2.63 2.65 2dmiA4 MET 84 HG3 0.02 0.01 0.04 -0.04 2.56 2.59 2dmiA4 MET 84 HE3 0.02 -0.00 0.03 -0.04 2.10 2.10 2dmiA4 TYR 85 H 0.18 0.01 -0.21 -0.55 8.29 7.72 2dmiA4 TYR 85 HA -0.08 0.07 0.31 -0.75 4.56 4.11 2dmiA4 TYR 85 HB2 -0.05 0.05 0.08 -0.04 3.06 3.10 2dmiA4 TYR 85 HB3 -0.31 -0.18 0.05 -0.04 2.98 2.50 2dmiA4 TYR 85 HD2 -0.25 0.16 -0.19 -0.04 7.15 6.82 2dmiA4 TYR 85 HE2 -0.04 -0.05 0.01 -0.04 6.85 6.73 2dmiA4 CYS 86 H 0.18 -0.11 -0.20 -0.55 8.50 7.83 2dmiA4 CYS 86 HA 0.11 0.21 0.86 -0.75 4.58 5.01 2dmiA4 CYS 86 HB2 0.23 0.05 -0.03 -0.04 2.97 3.18 2dmiA4 CYS 86 HB3 0.27 0.00 -0.02 -0.04 2.97 3.18 2dmiA4 GLY 87 H 0.15 -0.07 0.08 -0.55 8.43 8.04 2dmiA4 GLY 87 HA2 0.02 -0.04 0.26 -0.51 4.01 3.74 2dmiA4 GLY 87 HA3 -0.06 0.23 0.90 -0.51 4.01 4.57 2dmiA4 HIS 88 H 0.09 -0.10 0.15 -0.55 8.41 8.00 2dmiA4 HIS 88 HA -0.18 0.21 0.83 -0.75 4.63 4.75 2dmiA4 HIS 88 HB2 -0.16 -0.13 0.04 -0.04 3.26 2.97 2dmiA4 HIS 88 HB3 -0.67 0.06 -0.04 -0.04 3.20 2.50 2dmiA4 HIS 88 HD2 -0.23 0.01 0.06 -0.04 6.97 6.77 2dmiA4 HIS 88 HE1 0.05 0.00 -0.05 -0.04 7.75 7.70 2dmiA4 SER 89 H -0.15 0.18 0.09 -0.55 8.46 8.04 2dmiA4 SER 89 HA 0.01 0.19 0.70 -0.75 4.49 4.63 2dmiA4 SER 89 HB2 -0.02 0.07 0.04 -0.04 3.95 4.00 2dmiA4 SER 89 HB3 -0.05 -0.04 0.06 -0.04 3.93 3.86 2dmiA4 PHE 90 H 0.18 0.71 0.36 -0.55 8.34 9.03 2dmiA4 PHE 90 HA -0.00 0.21 0.87 -0.75 4.62 4.95 2dmiA4 PHE 90 HB2 -0.00 0.01 -0.04 -0.04 3.15 3.07 2dmiA4 PHE 90 HB3 -0.01 -0.24 0.15 -0.04 3.06 2.92 2dmiA4 PHE 90 HD2 -0.02 -0.00 -0.10 -0.04 7.28 7.11 2dmiA4 PHE 90 HE2 -0.13 -0.05 -0.03 -0.04 7.38 7.13 2dmiA4 PHE 90 HZ -0.57 -0.04 -0.06 -0.04 7.32 6.61 2dmiA4 GLU 91 H 0.20 0.02 0.19 -0.55 8.60 8.46 2dmiA4 GLU 91 HA 0.06 0.27 0.95 -0.75 4.29 4.82 2dmiA4 GLU 91 HB2 0.04 0.05 0.05 -0.04 2.09 2.19 2dmiA4 GLU 91 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 2dmiA4 GLU 91 HG2 0.09 -0.04 0.17 -0.04 2.34 2.51 2dmiA4 GLU 91 HG3 0.05 -0.04 0.06 -0.04 2.34 2.37 2dmiA4 SER 92 H 0.09 0.01 0.21 -0.55 8.46 8.21 2dmiA4 SER 92 HA 0.02 0.31 0.98 -0.75 4.49 5.06 2dmiA4 SER 92 HB2 0.02 0.09 0.04 -0.04 3.95 4.06 2dmiA4 SER 92 HB3 0.00 -0.16 0.05 -0.04 3.93 3.79 2dmiA4 LEU 93 H -0.00 0.28 0.15 -0.55 8.37 8.26 2dmiA4 LEU 93 HA -0.03 0.08 0.35 -0.75 4.35 3.99 2dmiA4 LEU 93 HB2 -0.01 0.08 0.16 -0.04 1.64 1.83 2dmiA4 LEU 93 HB3 -0.03 0.02 0.05 -0.04 1.64 1.64 2dmiA4 LEU 93 HG -0.02 0.08 -0.00 -0.04 1.64 1.67 2dmiA4 LEU 93 HD13 -0.05 -0.00 -0.12 -0.04 0.93 0.72 2dmiA4 LEU 93 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2dmiA4 GLN 94 H -0.04 0.12 -0.15 -0.55 8.47 7.85 2dmiA4 GLN 94 HA -0.07 0.08 0.33 -0.75 4.36 3.95 2dmiA4 GLN 94 HB2 -0.03 0.03 0.10 -0.04 2.15 2.20 2dmiA4 GLN 94 HB3 -0.04 -0.02 0.01 -0.04 2.02 1.94 2dmiA4 GLN 94 HG2 -0.05 0.01 0.05 -0.04 2.40 2.37 2dmiA4 GLN 94 HG3 -0.03 0.05 0.01 -0.04 2.39 2.38 2dmiA4 GLN 94 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.91 2dmiA4 GLN 94 HE22 -0.04 0.03 -0.04 -0.04 7.69 7.60 2dmiA4 ASP 95 H -0.07 0.10 -0.33 -0.55 8.40 7.54 2dmiA4 ASP 95 HA -0.13 0.06 0.39 -0.75 4.63 4.20 2dmiA4 ASP 95 HB2 0.02 -0.08 0.16 -0.04 2.71 2.76 2dmiA4 ASP 95 HB3 -0.08 0.02 0.08 -0.04 2.70 2.68 2dmiA4 LEU 96 H -0.32 0.31 -0.13 -0.55 8.37 7.68 2dmiA4 LEU 96 HA -1.27 0.03 0.31 -0.75 4.35 2.67 2dmiA4 LEU 96 HB2 -0.16 -0.03 -0.03 -0.04 1.64 1.38 2dmiA4 LEU 96 HB3 -0.14 0.07 0.15 -0.04 1.64 1.67 2dmiA4 LEU 96 HG -0.05 0.03 -0.30 -0.04 1.64 1.28 2dmiA4 LEU 96 HD13 0.09 -0.02 -0.33 -0.04 0.93 0.63 2dmiA4 LEU 96 HD23 0.04 -0.05 -0.03 -0.04 0.89 0.80 2dmiA4 SER 97 H -0.16 0.70 -0.02 -0.55 8.46 8.42 2dmiA4 SER 97 HA -0.10 0.01 0.31 -0.75 4.49 3.96 2dmiA4 SER 97 HB2 -0.10 0.05 0.07 -0.04 3.95 3.93 2dmiA4 SER 97 HB3 -0.12 0.02 -0.06 -0.04 3.93 3.73 2dmiA4 VAL 98 H -0.14 0.58 -0.03 -0.55 8.24 8.10 2dmiA4 VAL 98 HA -0.11 -0.01 0.35 -0.75 4.13 3.61 2dmiA4 VAL 98 HB -0.11 0.10 0.20 -0.04 2.12 2.27 2dmiA4 VAL 98 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2dmiA4 VAL 98 HG23 -0.07 -0.03 0.05 -0.04 0.95 0.87 2dmiA4 HIS 99 H -0.10 0.54 -0.14 -0.55 8.41 8.17 2dmiA4 HIS 99 HA -0.08 -0.03 0.39 -0.75 4.63 4.16 2dmiA4 HIS 99 HB2 -0.02 -0.01 0.11 -0.04 3.26 3.30 2dmiA4 HIS 99 HB3 -0.31 0.21 0.20 -0.04 3.20 3.27 2dmiA4 HIS 99 HD2 0.03 0.02 -0.02 -0.04 6.97 6.95 2dmiA4 HIS 99 HE1 0.55 -0.09 -0.05 -0.04 7.75 8.11 2dmiA4 MET 100 H 0.14 0.57 0.00 -0.55 8.47 8.63 2dmiA4 MET 100 HA 0.01 -0.09 0.31 -0.75 4.52 3.99 2dmiA4 MET 100 HB2 0.00 0.19 0.09 -0.04 2.15 2.39 2dmiA4 MET 100 HB3 0.18 -0.10 0.03 -0.04 2.03 2.09 2dmiA4 MET 100 HG2 0.29 -0.15 0.01 -0.04 2.63 2.74 2dmiA4 MET 100 HG3 0.23 0.23 0.12 -0.04 2.56 3.10 2dmiA4 MET 100 HE3 0.14 -0.01 -0.01 -0.04 2.10 2.17 2dmiA4 ILE 101 H -0.13 0.54 -0.67 -0.55 8.25 7.43 2dmiA4 ILE 101 HA -0.02 -0.03 0.61 -0.75 4.18 3.98 2dmiA4 ILE 101 HB -0.15 0.18 0.25 -0.04 1.89 2.13 2dmiA4 ILE 101 HG12 -0.63 -0.03 -0.03 -0.04 1.49 0.75 2dmiA4 ILE 101 HG13 -0.46 -0.01 -0.09 -0.04 1.21 0.61 2dmiA4 ILE 101 HG23 -0.08 -0.02 -0.07 -0.04 0.93 0.71 2dmiA4 ILE 101 HD13 -0.21 -0.05 -0.20 -0.04 0.88 0.38 2dmiA4 LYS 102 H -0.12 0.79 0.31 -0.55 8.42 8.85 2dmiA4 LYS 102 HA -0.07 0.02 0.44 -0.75 4.32 3.95 2dmiA4 LYS 102 HB2 -0.12 0.03 0.17 -0.04 1.87 1.92 2dmiA4 LYS 102 HB3 -0.10 -0.01 -0.00 -0.04 1.79 1.63 2dmiA4 LYS 102 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.33 2dmiA4 LYS 102 HG3 -0.05 -0.00 0.06 -0.04 1.46 1.42 2dmiA4 LYS 102 HD2 -0.07 -0.04 0.03 -0.04 1.69 1.58 2dmiA4 LYS 102 HD3 -0.08 0.11 0.06 -0.04 1.68 1.74 2dmiA4 LYS 102 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.88 2dmiA4 LYS 102 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 2dmiA4 THR 103 H -0.35 0.74 -0.05 -0.55 8.28 8.07 2dmiA4 THR 103 HA -0.29 0.11 0.48 -0.75 4.39 3.93 2dmiA4 THR 103 HB -0.87 0.00 0.10 -0.04 4.32 3.51 2dmiA4 THR 103 HG23 -0.48 0.01 -0.01 -0.04 1.22 0.70 2dmiA4 LYS 104 H -0.11 0.50 -1.04 -0.55 8.42 7.21 2dmiA4 LYS 104 HA 0.08 0.05 0.42 -0.75 4.32 4.11 2dmiA4 LYS 104 HB2 -0.07 0.06 -0.28 -0.04 1.87 1.54 2dmiA4 LYS 104 HB3 -0.04 -0.13 0.26 -0.04 1.79 1.85 2dmiA4 LYS 104 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.39 2dmiA4 LYS 104 HG3 0.03 0.03 0.13 -0.04 1.46 1.61 2dmiA4 LYS 104 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 2dmiA4 LYS 104 HD3 -0.06 0.24 -0.01 -0.04 1.68 1.81 2dmiA4 LYS 104 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 2dmiA4 LYS 104 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.85 2dmiA4 HIS 105 H -0.08 0.32 -0.39 -0.55 8.41 7.71 2dmiA4 HIS 105 HA -0.58 0.13 0.60 -0.75 4.63 4.03 2dmiA4 HIS 105 HB2 -0.16 -0.04 0.06 -0.04 3.26 3.09 2dmiA4 HIS 105 HB3 -0.05 -0.12 -0.02 -0.04 3.20 2.97 2dmiA4 HIS 105 HD2 -1.03 0.12 -0.07 -0.04 6.97 5.95 2dmiA4 HIS 105 HE1 0.15 -0.01 -0.04 -0.04 7.75 7.81 2dmiA4 TYR 106 H 0.33 0.56 0.04 -0.55 8.29 8.68 2dmiA4 TYR 106 HA 0.10 0.07 0.44 -0.75 4.56 4.42 2dmiA4 TYR 106 HB2 0.04 0.00 0.01 -0.04 3.06 3.07 2dmiA4 TYR 106 HB3 0.03 -0.08 -0.07 -0.04 2.98 2.82 2dmiA4 TYR 106 HD2 -0.00 0.09 -0.04 -0.04 7.15 7.15 2dmiA4 TYR 106 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.80 2dmiA4 GLN 107 H -0.34 -0.01 -0.38 -0.55 8.47 7.19 2dmiA4 GLN 107 HA -0.61 0.10 0.42 -0.75 4.36 3.51 2dmiA4 GLN 107 HB2 -0.55 -0.06 0.07 -0.04 2.15 1.57 2dmiA4 GLN 107 HB3 -0.18 -0.03 0.11 -0.04 2.02 1.88 2dmiA4 GLN 107 HG2 -0.33 0.00 -0.03 -0.04 2.40 2.00 2dmiA4 GLN 107 HG3 -0.16 -0.04 -0.02 -0.04 2.39 2.13 2dmiA4 GLN 107 HE21 -0.11 -0.02 -0.14 -0.04 6.97 6.67 2dmiA4 GLN 107 HE22 -0.06 -0.02 -0.15 -0.04 7.69 7.42 2dmiA4 LYS 108 H -0.05 0.23 -0.02 -0.55 8.42 8.03 2dmiA4 LYS 108 HA 0.02 -0.04 0.30 -0.75 4.32 3.84 2dmiA4 LYS 108 HB2 0.22 0.12 0.21 -0.04 1.87 2.37 2dmiA4 LYS 108 HB3 0.26 -0.04 -0.00 -0.04 1.79 1.97 2dmiA4 LYS 108 HG2 0.14 -0.02 0.06 -0.04 1.46 1.60 2dmiA4 LYS 108 HG3 0.07 -0.05 0.05 -0.04 1.46 1.49 2dmiA4 LYS 108 HD2 -0.00 -0.08 0.07 -0.04 1.69 1.63 2dmiA4 LYS 108 HD3 0.01 0.33 0.20 -0.04 1.68 2.18 2dmiA4 LYS 108 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.99 2dmiA4 LYS 108 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 2dmiA4 VAL 109 H 0.27 0.12 -0.24 -0.55 8.24 7.85 2dmiA4 VAL 109 HA 0.00 -0.12 0.32 -0.75 4.13 3.58 2dmiA4 VAL 109 HB 0.22 -0.05 0.12 -0.04 2.12 2.37 2dmiA4 VAL 109 HG13 0.13 -0.02 -0.16 -0.04 0.97 0.88 2dmiA4 VAL 109 HG23 -0.01 -0.04 0.02 -0.04 0.95 0.89 2dmiA4 SER 110 H -0.01 -0.05 0.16 -0.55 8.46 8.02 2dmiA4 SER 110 HA -0.01 0.01 0.43 -0.75 4.49 4.17 2dmiA4 SER 110 HB2 -0.00 -0.07 0.17 -0.04 3.95 4.00 2dmiA4 SER 110 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97 2dmiA4 GLY 111 H -0.01 0.10 0.20 -0.55 8.43 8.17 2dmiA4 GLY 111 HA2 0.01 -0.03 0.64 -0.51 4.01 4.12 2dmiA4 GLY 111 HA3 -0.02 0.18 0.47 -0.51 4.01 4.13 2dmiA4 PRO 112 HA 0.00 0.03 0.43 -0.51 4.44 4.40 2dmiA4 PRO 112 HB2 -0.00 0.07 0.15 -0.04 2.28 2.46 2dmiA4 PRO 112 HB3 0.02 -0.02 0.14 -0.04 2.02 2.12 2dmiA4 PRO 112 HG2 -0.06 0.04 -0.02 -0.04 2.03 1.95 2dmiA4 PRO 112 HG3 0.01 -0.02 0.05 -0.04 2.03 2.04 2dmiA4 PRO 112 HD2 -0.08 0.31 0.22 -0.04 3.68 4.09 2dmiA4 PRO 112 HD3 0.01 0.07 0.18 -0.04 3.65 3.87 2dmiA4 SER 113 H -0.00 0.15 0.18 -0.55 8.46 8.24 2dmiA4 SER 113 HA -0.01 0.22 0.73 -0.75 4.49 4.68 2dmiA4 SER 113 HB2 -0.00 0.08 -0.17 -0.04 3.95 3.81 2dmiA4 SER 113 HB3 -0.00 -0.00 -0.08 -0.04 3.93 3.81 2dmiA4 SER 114 H -0.01 0.05 0.12 -0.55 8.46 8.09 2dmiA4 SER 114 HA -0.00 0.23 0.97 -0.75 4.49 4.93 2dmiA4 SER 114 HB2 -0.00 0.03 0.01 -0.04 3.95 3.94 2dmiA4 SER 114 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.87 2dmiA4 GLY 115 H -0.00 0.04 0.09 -0.55 8.43 8.01 2dmiA4 GLY 115 HA2 -0.00 0.05 0.18 -0.51 4.01 3.73 2dmiA4 GLY 115 HA3 -0.00 0.28 0.67 -0.51 4.01 4.44