============================================================================= 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 -18.190 18.555 48.554 -99.200 -91.000 PHE 14 1.000 -8.622 16.833 39.736 -99.200 -91.000 PHE 20 1.000 1.628 2.070 24.001 -99.200 -91.000 TYR 29 0.840 3.920 2.631 33.226 -99.200 -91.000 HIS 38 0.900 5.999 -2.471 35.442 -99.200 -91.000 HIS 44 0.900 4.102 -6.987 36.251 -99.200 -91.000 TYR 45 0.840 6.555 -9.731 26.592 -99.200 -91.000 HIS 50 0.900 -2.458 -13.273 17.878 -99.200 -91.000 TRP 60 1.040 -19.381 -31.106 8.734 -99.200 -91.000 TRP6 60 1.020 -17.640 -31.063 7.143 -99.200 -91.000 TYR 85 0.840 2.804 -40.009 -23.028 -99.200 -91.000 HIS 88 0.900 -0.401 -32.310 -28.592 -99.200 -91.000 PHE 90 1.000 0.281 -36.297 -34.182 -99.200 -91.000 HIS 99 0.900 3.375 -36.760 -30.233 -99.200 -91.000 HIS 105 0.900 3.746 -38.635 -26.077 -99.200 -91.000 TYR 106 0.840 6.632 -45.913 -31.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmiA14 GLY 1 HA2 0.00 -0.06 0.12 -0.51 4.01 3.56 2dmiA14 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.65 2dmiA14 SER 2 H 0.00 0.12 0.08 -0.55 8.46 8.11 2dmiA14 SER 2 HA 0.00 0.10 0.51 -0.75 4.49 4.35 2dmiA14 SER 2 HB2 0.00 -0.00 0.06 -0.04 3.95 3.96 2dmiA14 SER 2 HB3 0.00 0.01 0.12 -0.04 3.93 4.01 2dmiA14 SER 3 H 0.00 0.13 0.01 -0.55 8.46 8.05 2dmiA14 SER 3 HA 0.00 0.07 0.48 -0.75 4.49 4.28 2dmiA14 SER 3 HB2 0.00 0.07 -0.30 -0.04 3.95 3.68 2dmiA14 SER 3 HB3 0.00 -0.02 -0.04 -0.04 3.93 3.84 2dmiA14 GLY 4 H 0.00 0.11 0.09 -0.55 8.43 8.08 2dmiA14 GLY 4 HA2 0.00 0.15 0.64 -0.51 4.01 4.29 2dmiA14 GLY 4 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 2dmiA14 SER 5 H 0.00 0.20 0.12 -0.55 8.46 8.23 2dmiA14 SER 5 HA 0.00 0.06 0.55 -0.75 4.49 4.35 2dmiA14 SER 5 HB2 0.00 -0.00 0.01 -0.04 3.95 3.92 2dmiA14 SER 5 HB3 0.00 0.17 -0.17 -0.04 3.93 3.90 2dmiA14 SER 6 H 0.01 0.30 0.19 -0.55 8.46 8.41 2dmiA14 SER 6 HA 0.01 0.12 0.51 -0.75 4.49 4.38 2dmiA14 SER 6 HB2 0.01 0.12 -0.20 -0.04 3.95 3.83 2dmiA14 SER 6 HB3 0.01 -0.02 -0.10 -0.04 3.93 3.78 2dmiA14 GLY 7 H 0.02 0.20 0.10 -0.55 8.43 8.20 2dmiA14 GLY 7 HA2 0.02 0.01 0.39 -0.51 4.01 3.92 2dmiA14 GLY 7 HA3 0.02 0.13 0.40 -0.51 4.01 4.05 2dmiA14 LYS 8 H 0.05 0.16 0.10 -0.55 8.42 8.18 2dmiA14 LYS 8 HA 0.07 0.11 0.69 -0.75 4.32 4.44 2dmiA14 LYS 8 HB2 0.12 -0.01 0.18 -0.04 1.87 2.12 2dmiA14 LYS 8 HB3 0.34 0.05 -0.02 -0.04 1.79 2.12 2dmiA14 LYS 8 HG2 0.13 0.02 0.01 -0.04 1.46 1.59 2dmiA14 LYS 8 HG3 0.08 0.04 0.00 -0.04 1.46 1.55 2dmiA14 LYS 8 HD2 0.05 -0.12 -0.15 -0.04 1.69 1.43 2dmiA14 LYS 8 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 2dmiA14 LYS 8 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2dmiA14 LYS 8 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 2dmiA14 LEU 9 H 0.04 0.21 0.20 -0.55 8.37 8.27 2dmiA14 LEU 9 HA 0.10 0.08 0.65 -0.75 4.35 4.42 2dmiA14 LEU 9 HB2 0.00 -0.02 0.17 -0.04 1.64 1.75 2dmiA14 LEU 9 HB3 0.02 0.06 -0.01 -0.04 1.64 1.66 2dmiA14 LEU 9 HG 0.03 0.01 -0.12 -0.04 1.64 1.52 2dmiA14 LEU 9 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 2dmiA14 LEU 9 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 2dmiA14 TYR 10 H 0.19 0.17 0.21 -0.55 8.29 8.32 2dmiA14 TYR 10 HA -0.01 0.20 0.88 -0.75 4.56 4.88 2dmiA14 TYR 10 HB2 -0.00 0.05 0.07 -0.04 3.06 3.13 2dmiA14 TYR 10 HB3 -0.00 -0.08 0.06 -0.04 2.98 2.91 2dmiA14 TYR 10 HD2 0.00 0.00 -0.25 -0.04 7.15 6.87 2dmiA14 TYR 10 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 2dmiA14 GLY 11 H 0.07 0.09 0.09 -0.55 8.43 8.13 2dmiA14 GLY 11 HA2 0.03 0.06 0.30 -0.51 4.01 3.89 2dmiA14 GLY 11 HA3 -0.01 0.12 0.46 -0.51 4.01 4.08 2dmiA14 SER 12 H 0.07 0.11 0.08 -0.55 8.46 8.18 2dmiA14 SER 12 HA -0.10 0.22 0.85 -0.75 4.49 4.70 2dmiA14 SER 12 HB2 0.11 -0.03 0.21 -0.04 3.95 4.19 2dmiA14 SER 12 HB3 0.11 0.05 0.10 -0.04 3.93 4.15 2dmiA14 ILE 13 H -0.19 0.31 0.02 -0.55 8.25 7.84 2dmiA14 ILE 13 HA -0.03 0.14 0.81 -0.75 4.18 4.35 2dmiA14 ILE 13 HB -0.07 0.02 -0.06 -0.04 1.89 1.74 2dmiA14 ILE 13 HG12 -0.11 0.06 0.02 -0.04 1.49 1.41 2dmiA14 ILE 13 HG13 -0.21 -0.00 0.09 -0.04 1.21 1.05 2dmiA14 ILE 13 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 2dmiA14 ILE 13 HD13 -0.07 0.00 -0.03 -0.04 0.88 0.74 2dmiA14 PHE 14 H 0.07 0.24 0.16 -0.55 8.34 8.26 2dmiA14 PHE 14 HA 0.00 0.13 0.77 -0.75 4.62 4.76 2dmiA14 PHE 14 HB2 0.00 -0.00 -0.03 -0.04 3.15 3.08 2dmiA14 PHE 14 HB3 -0.00 -0.01 -0.07 -0.04 3.06 2.94 2dmiA14 PHE 14 HD2 0.00 -0.03 -0.08 -0.04 7.28 7.14 2dmiA14 PHE 14 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.29 2dmiA14 PHE 14 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 2dmiA14 THR 15 H 0.18 0.26 0.12 -0.55 8.28 8.29 2dmiA14 THR 15 HA 0.07 0.06 0.49 -0.75 4.39 4.25 2dmiA14 THR 15 HB 0.04 0.15 -0.14 -0.04 4.32 4.33 2dmiA14 THR 15 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 2dmiA14 GLY 16 H 0.02 0.19 0.15 -0.55 8.43 8.24 2dmiA14 GLY 16 HA2 0.03 0.15 0.98 -0.51 4.01 4.66 2dmiA14 GLY 16 HA3 0.02 0.04 0.31 -0.51 4.01 3.87 2dmiA14 ALA 17 H 0.01 0.09 0.14 -0.55 8.40 8.09 2dmiA14 ALA 17 HA 0.00 0.13 0.47 -0.75 4.34 4.20 2dmiA14 ALA 17 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 2dmiA14 SER 18 H -0.00 0.24 0.11 -0.55 8.46 8.26 2dmiA14 SER 18 HA 0.03 0.05 0.56 -0.75 4.49 4.37 2dmiA14 SER 18 HB2 0.02 -0.01 -0.13 -0.04 3.95 3.79 2dmiA14 SER 18 HB3 -0.01 0.09 -0.35 -0.04 3.93 3.62 2dmiA14 LYS 19 H 0.07 0.22 0.15 -0.55 8.42 8.31 2dmiA14 LYS 19 HA -0.13 0.15 0.75 -0.75 4.32 4.34 2dmiA14 LYS 19 HB2 0.12 0.11 0.26 -0.04 1.87 2.32 2dmiA14 LYS 19 HB3 -0.45 -0.04 0.05 -0.04 1.79 1.31 2dmiA14 LYS 19 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.47 2dmiA14 LYS 19 HG3 -0.06 0.01 -0.01 -0.04 1.46 1.36 2dmiA14 LYS 19 HD2 0.04 -0.16 0.01 -0.04 1.69 1.54 2dmiA14 LYS 19 HD3 0.09 0.22 0.19 -0.04 1.68 2.14 2dmiA14 LYS 19 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 2dmiA14 LYS 19 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2dmiA14 PHE 20 H 0.29 0.34 0.18 -0.55 8.34 8.60 2dmiA14 PHE 20 HA 0.03 0.18 0.85 -0.75 4.62 4.92 2dmiA14 PHE 20 HB2 0.07 -0.03 -0.06 -0.04 3.15 3.10 2dmiA14 PHE 20 HB3 0.04 0.04 0.05 -0.04 3.06 3.14 2dmiA14 PHE 20 HD2 0.02 0.08 -0.11 -0.04 7.28 7.23 2dmiA14 PHE 20 HE2 0.00 0.07 0.05 -0.04 7.38 7.46 2dmiA14 PHE 20 HZ -0.00 0.05 0.04 -0.04 7.32 7.36 2dmiA14 ARG 21 H 0.15 0.13 0.15 -0.55 8.46 8.34 2dmiA14 ARG 21 HA 0.13 0.18 0.87 -0.75 4.34 4.76 2dmiA14 ARG 21 HB2 0.06 -0.00 -0.06 -0.04 1.90 1.86 2dmiA14 ARG 21 HB3 0.06 0.02 -0.07 -0.04 1.80 1.77 2dmiA14 ARG 21 HG2 0.03 0.01 -0.18 -0.04 1.67 1.49 2dmiA14 ARG 21 HG3 0.04 -0.01 -0.52 -0.04 1.67 1.14 2dmiA14 ARG 21 HD2 0.00 0.04 -0.15 -0.04 3.22 3.07 2dmiA14 ARG 21 HD3 0.01 -0.00 -0.12 -0.04 3.22 3.07 2dmiA14 CYS 22 H 0.09 0.28 -0.03 -0.55 8.50 8.29 2dmiA14 CYS 22 HA 0.14 0.13 0.94 -0.75 4.58 5.04 2dmiA14 CYS 22 HB2 0.22 0.18 0.03 -0.04 2.97 3.36 2dmiA14 CYS 22 HB3 0.18 0.16 0.31 -0.04 2.97 3.57 2dmiA14 LYS 23 H 0.08 0.17 -0.09 -0.55 8.42 8.03 2dmiA14 LYS 23 HA 0.04 0.03 0.25 -0.75 4.32 3.88 2dmiA14 LYS 23 HB2 0.05 -0.07 0.13 -0.04 1.87 1.95 2dmiA14 LYS 23 HB3 0.07 0.22 0.06 -0.04 1.79 2.10 2dmiA14 LYS 23 HG2 0.04 -0.01 -0.18 -0.04 1.46 1.27 2dmiA14 LYS 23 HG3 0.02 0.02 -0.00 -0.04 1.46 1.47 2dmiA14 LYS 23 HD2 0.04 -0.02 0.04 -0.04 1.69 1.72 2dmiA14 LYS 23 HD3 0.07 0.01 0.07 -0.04 1.68 1.79 2dmiA14 LYS 23 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 2dmiA14 LYS 23 HE3 0.04 0.01 -0.02 -0.04 2.99 2.97 2dmiA14 ASP 24 H 0.03 -0.13 -0.86 -0.55 8.40 6.90 2dmiA14 ASP 24 HA -0.12 0.11 0.58 -0.75 4.63 4.45 2dmiA14 ASP 24 HB2 -0.37 -0.13 0.18 -0.04 2.71 2.34 2dmiA14 ASP 24 HB3 -1.02 0.04 0.04 -0.04 2.70 1.72 2dmiA14 CYS 25 H -0.01 -0.05 0.13 -0.55 8.50 8.02 2dmiA14 CYS 25 HA 0.01 0.18 0.75 -0.75 4.58 4.77 2dmiA14 CYS 25 HB2 0.13 -0.01 0.08 -0.04 2.97 3.13 2dmiA14 CYS 25 HB3 0.29 0.03 0.06 -0.04 2.97 3.31 2dmiA14 SER 26 H 0.03 0.15 0.10 -0.55 8.46 8.19 2dmiA14 SER 26 HA 0.02 0.17 0.46 -0.75 4.49 4.38 2dmiA14 SER 26 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 2dmiA14 SER 26 HB3 0.00 -0.00 0.18 -0.04 3.93 4.07 2dmiA14 ALA 27 H 0.04 0.37 -0.91 -0.55 8.40 7.35 2dmiA14 ALA 27 HA -0.10 0.17 0.93 -0.75 4.34 4.59 2dmiA14 ALA 27 HB3 -0.11 0.00 -0.04 -0.04 1.41 1.22 2dmiA14 ALA 28 H -0.15 0.18 0.11 -0.55 8.40 8.00 2dmiA14 ALA 28 HA 0.07 0.12 0.92 -0.75 4.34 4.70 2dmiA14 ALA 28 HB3 -0.00 0.05 -0.04 -0.04 1.41 1.38 2dmiA14 TYR 29 H 0.21 0.77 0.28 -0.55 8.29 9.00 2dmiA14 TYR 29 HA 0.02 0.19 0.82 -0.75 4.56 4.84 2dmiA14 TYR 29 HB2 0.04 -0.02 -0.05 -0.04 3.06 2.99 2dmiA14 TYR 29 HB3 0.01 -0.11 0.07 -0.04 2.98 2.90 2dmiA14 TYR 29 HD2 -0.01 -0.05 -0.20 -0.04 7.15 6.85 2dmiA14 TYR 29 HE2 -0.15 0.02 -0.14 -0.04 6.85 6.54 2dmiA14 ASP 30 H 0.16 0.19 0.18 -0.55 8.40 8.38 2dmiA14 ASP 30 HA 0.13 0.03 0.57 -0.75 4.63 4.61 2dmiA14 ASP 30 HB2 0.08 0.03 0.02 -0.04 2.71 2.80 2dmiA14 ASP 30 HB3 0.07 0.10 0.11 -0.04 2.70 2.94 2dmiA14 THR 31 H 0.13 0.09 0.04 -0.55 8.28 7.99 2dmiA14 THR 31 HA 0.12 0.27 0.97 -0.75 4.39 5.00 2dmiA14 THR 31 HB -0.05 -0.07 0.06 -0.04 4.32 4.22 2dmiA14 THR 31 HG23 0.05 0.04 -0.09 -0.04 1.22 1.18 2dmiA14 LEU 32 H -0.58 0.26 0.16 -0.55 8.37 7.66 2dmiA14 LEU 32 HA -0.74 0.11 0.47 -0.75 4.35 3.44 2dmiA14 LEU 32 HB2 -2.58 0.09 0.12 -0.04 1.64 -0.78 2dmiA14 LEU 32 HB3 -0.66 0.00 0.17 -0.04 1.64 1.11 2dmiA14 LEU 32 HG -0.33 -0.03 -0.25 -0.04 1.64 0.99 2dmiA14 LEU 32 HD13 -0.31 0.00 0.03 -0.04 0.93 0.61 2dmiA14 LEU 32 HD23 -0.16 0.03 -0.01 -0.04 0.89 0.71 2dmiA14 VAL 33 H -0.24 0.13 0.00 -0.55 8.24 7.58 2dmiA14 VAL 33 HA -0.14 0.09 0.32 -0.75 4.13 3.64 2dmiA14 VAL 33 HB -0.09 0.04 0.10 -0.04 2.12 2.13 2dmiA14 VAL 33 HG13 -0.08 -0.04 -0.08 -0.04 0.97 0.74 2dmiA14 VAL 33 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.83 2dmiA14 GLU 34 H -0.15 -0.01 -0.77 -0.55 8.60 7.12 2dmiA14 GLU 34 HA -0.13 0.14 0.51 -0.75 4.29 4.07 2dmiA14 GLU 34 HB2 -0.06 -0.02 0.07 -0.04 2.09 2.04 2dmiA14 GLU 34 HB3 -0.12 0.05 -0.06 -0.04 1.99 1.83 2dmiA14 GLU 34 HG2 -0.04 -0.03 -0.07 -0.04 2.34 2.15 2dmiA14 GLU 34 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 2dmiA14 LEU 35 H -0.28 0.25 -0.01 -0.55 8.37 7.78 2dmiA14 LEU 35 HA -0.99 0.07 0.36 -0.75 4.35 3.03 2dmiA14 LEU 35 HB2 -0.11 0.00 -0.01 -0.04 1.64 1.48 2dmiA14 LEU 35 HB3 -0.21 -0.02 0.21 -0.04 1.64 1.58 2dmiA14 LEU 35 HG -0.06 -0.01 -0.43 -0.04 1.64 1.09 2dmiA14 LEU 35 HD13 0.14 0.00 -0.18 -0.04 0.93 0.85 2dmiA14 LEU 35 HD23 0.10 0.05 -0.10 -0.04 0.89 0.90 2dmiA14 THR 36 H -0.21 0.68 -0.02 -0.55 8.28 8.18 2dmiA14 THR 36 HA -0.11 -0.01 0.28 -0.75 4.39 3.79 2dmiA14 THR 36 HB -0.09 0.03 -0.06 -0.04 4.32 4.16 2dmiA14 THR 36 HG23 -0.16 -0.03 -0.05 -0.04 1.22 0.94 2dmiA14 VAL 37 H -0.12 0.28 -0.31 -0.55 8.24 7.54 2dmiA14 VAL 37 HA -0.06 0.00 0.32 -0.75 4.13 3.64 2dmiA14 VAL 37 HB -0.09 0.17 0.09 -0.04 2.12 2.25 2dmiA14 VAL 37 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.80 2dmiA14 VAL 37 HG23 -0.07 -0.00 0.10 -0.04 0.95 0.94 2dmiA14 HIS 38 H -0.07 0.35 -0.34 -0.55 8.41 7.81 2dmiA14 HIS 38 HA -0.08 0.00 0.47 -0.75 4.63 4.26 2dmiA14 HIS 38 HB2 -0.08 -0.03 0.08 -0.04 3.26 3.19 2dmiA14 HIS 38 HB3 -0.25 0.18 0.19 -0.04 3.20 3.28 2dmiA14 HIS 38 HD2 0.06 -0.02 -0.13 -0.04 6.97 6.84 2dmiA14 HIS 38 HE1 -0.06 0.00 -0.04 -0.04 7.75 7.61 2dmiA14 MET 39 H 0.03 0.50 -0.00 -0.55 8.47 8.45 2dmiA14 MET 39 HA -0.15 -0.18 0.21 -0.75 4.52 3.65 2dmiA14 MET 39 HB2 -0.03 0.01 0.04 -0.04 2.15 2.12 2dmiA14 MET 39 HB3 0.06 0.10 -0.35 -0.04 2.03 1.79 2dmiA14 MET 39 HG2 0.23 -0.05 -0.16 -0.04 2.63 2.61 2dmiA14 MET 39 HG3 0.01 0.08 -0.40 -0.04 2.56 2.21 2dmiA14 MET 39 HE3 -0.21 -0.01 -0.02 -0.04 2.10 1.82 2dmiA14 ASN 40 H -0.06 0.60 -0.27 -0.55 8.53 8.25 2dmiA14 ASN 40 HA 0.02 0.12 0.44 -0.75 4.76 4.59 2dmiA14 ASN 40 HB2 -0.03 0.01 0.03 -0.04 2.88 2.85 2dmiA14 ASN 40 HB3 -0.01 -0.01 -0.07 -0.04 2.79 2.67 2dmiA14 ASN 40 HD21 -0.03 0.00 -0.21 -0.04 7.03 6.75 2dmiA14 ASN 40 HD22 -0.00 -0.08 -0.06 -0.04 7.74 7.55 2dmiA14 GLU 41 H -0.08 0.62 0.06 -0.55 8.60 8.66 2dmiA14 GLU 41 HA -0.05 -0.05 0.36 -0.75 4.29 3.80 2dmiA14 GLU 41 HB2 -0.08 0.08 0.33 -0.04 2.09 2.37 2dmiA14 GLU 41 HB3 -0.06 -0.07 0.02 -0.04 1.99 1.83 2dmiA14 GLU 41 HG2 -0.04 -0.03 0.12 -0.04 2.34 2.35 2dmiA14 GLU 41 HG3 -0.03 -0.11 -0.02 -0.04 2.34 2.14 2dmiA14 THR 42 H -0.28 0.62 -0.02 -0.55 8.28 8.06 2dmiA14 THR 42 HA -0.14 0.03 0.53 -0.75 4.39 4.05 2dmiA14 THR 42 HB -0.38 -0.05 0.03 -0.04 4.32 3.88 2dmiA14 THR 42 HG23 -0.21 -0.02 0.04 -0.04 1.22 0.98 2dmiA14 GLY 43 H -0.24 0.34 -0.08 -0.55 8.43 7.91 2dmiA14 GLY 43 HA2 -0.01 0.05 0.38 -0.51 4.01 3.92 2dmiA14 GLY 43 HA3 -0.00 0.03 0.74 -0.51 4.01 4.27 2dmiA14 HIS 44 H -0.19 -0.06 0.09 -0.55 8.41 7.70 2dmiA14 HIS 44 HA 0.06 0.02 0.38 -0.75 4.63 4.33 2dmiA14 HIS 44 HB2 0.00 -0.04 0.05 -0.04 3.26 3.23 2dmiA14 HIS 44 HB3 0.11 -0.10 0.16 -0.04 3.20 3.33 2dmiA14 HIS 44 HD2 0.01 0.05 -0.06 -0.04 6.97 6.92 2dmiA14 HIS 44 HE1 0.16 -0.00 -0.01 -0.04 7.75 7.86 2dmiA14 TYR 45 H 0.23 0.11 0.23 -0.55 8.29 8.32 2dmiA14 TYR 45 HA 0.05 0.16 0.83 -0.75 4.56 4.84 2dmiA14 TYR 45 HB2 0.04 0.11 -0.07 -0.04 3.06 3.09 2dmiA14 TYR 45 HB3 0.04 0.06 0.02 -0.04 2.98 3.06 2dmiA14 TYR 45 HD2 0.03 0.15 0.00 -0.04 7.15 7.28 2dmiA14 TYR 45 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 2dmiA14 ARG 46 H -0.64 0.12 0.14 -0.55 8.46 7.52 2dmiA14 ARG 46 HA -0.01 0.13 0.40 -0.75 4.34 4.10 2dmiA14 ARG 46 HB2 -0.31 0.07 0.16 -0.04 1.90 1.78 2dmiA14 ARG 46 HB3 -0.09 -0.07 0.05 -0.04 1.80 1.64 2dmiA14 ARG 46 HG2 0.04 -0.14 0.14 -0.04 1.67 1.67 2dmiA14 ARG 46 HG3 0.03 0.09 0.14 -0.04 1.67 1.90 2dmiA14 ARG 46 HD2 0.07 0.00 0.04 -0.04 3.22 3.29 2dmiA14 ARG 46 HD3 -0.10 0.03 0.04 -0.04 3.22 3.15 2dmiA14 ASP 47 H 0.05 0.15 0.15 -0.55 8.40 8.21 2dmiA14 ASP 47 HA 0.07 0.28 0.89 -0.75 4.63 5.11 2dmiA14 ASP 47 HB2 0.05 0.10 0.18 -0.04 2.71 3.00 2dmiA14 ASP 47 HB3 0.06 -0.20 -0.04 -0.04 2.70 2.49 2dmiA14 ASP 48 H 0.05 0.08 -0.07 -0.55 8.40 7.91 2dmiA14 ASP 48 HA 0.04 0.29 0.86 -0.75 4.63 5.07 2dmiA14 ASP 48 HB2 0.05 -0.09 0.03 -0.04 2.71 2.66 2dmiA14 ASP 48 HB3 0.04 0.02 0.04 -0.04 2.70 2.75 2dmiA14 ASN 49 H 0.09 0.07 -0.24 -0.55 8.53 7.91 2dmiA14 ASN 49 HA 0.16 0.15 0.66 -0.75 4.76 4.98 2dmiA14 ASN 49 HB2 0.14 0.03 0.09 -0.04 2.88 3.10 2dmiA14 ASN 49 HB3 0.13 0.07 -0.05 -0.04 2.79 2.90 2dmiA14 ASN 49 HD21 0.15 0.07 -0.05 -0.04 7.03 7.16 2dmiA14 ASN 49 HD22 0.18 -0.00 -0.07 -0.04 7.74 7.81 2dmiA14 HIS 50 H 0.35 0.27 0.07 -0.55 8.41 8.55 2dmiA14 HIS 50 HA 0.03 0.05 0.42 -0.75 4.63 4.37 2dmiA14 HIS 50 HB2 0.02 0.07 0.07 -0.04 3.26 3.38 2dmiA14 HIS 50 HB3 0.02 0.03 0.08 -0.04 3.20 3.29 2dmiA14 HIS 50 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 2dmiA14 HIS 50 HE1 0.02 -0.00 0.01 -0.04 7.75 7.74 2dmiA14 GLU 51 H 0.04 0.43 0.29 -0.55 8.60 8.82 2dmiA14 GLU 51 HA -0.10 0.14 0.57 -0.75 4.29 4.14 2dmiA14 GLU 51 HB2 0.02 0.03 0.01 -0.04 2.09 2.10 2dmiA14 GLU 51 HB3 0.00 0.01 0.00 -0.04 1.99 1.96 2dmiA14 GLU 51 HG2 -0.03 -0.00 0.14 -0.04 2.34 2.40 2dmiA14 GLU 51 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 2dmiA14 THR 52 H 0.00 0.02 -0.15 -0.55 8.28 7.60 2dmiA14 THR 52 HA -0.01 0.14 0.75 -0.75 4.39 4.51 2dmiA14 THR 52 HB 0.01 0.07 -0.06 -0.04 4.32 4.30 2dmiA14 THR 52 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 2dmiA14 ASP 53 H -0.02 0.19 0.13 -0.55 8.40 8.14 2dmiA14 ASP 53 HA -0.01 0.08 0.60 -0.75 4.63 4.54 2dmiA14 ASP 53 HB2 -0.04 0.02 0.03 -0.04 2.71 2.68 2dmiA14 ASP 53 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 2dmiA14 ASN 54 H 0.02 0.11 0.16 -0.55 8.53 8.26 2dmiA14 ASN 54 HA 0.01 0.18 0.74 -0.75 4.76 4.94 2dmiA14 ASN 54 HB2 0.02 0.04 -0.00 -0.04 2.88 2.90 2dmiA14 ASN 54 HB3 0.02 -0.02 0.01 -0.04 2.79 2.76 2dmiA14 ASN 54 HD21 0.02 -0.06 -0.30 -0.04 7.03 6.65 2dmiA14 ASN 54 HD22 0.02 0.09 -0.17 -0.04 7.74 7.63 2dmiA14 ASN 55 H 0.02 0.19 0.10 -0.55 8.53 8.28 2dmiA14 ASN 55 HA 0.02 0.15 0.94 -0.75 4.76 5.11 2dmiA14 ASN 55 HB2 0.02 0.05 -0.02 -0.04 2.88 2.89 2dmiA14 ASN 55 HB3 0.01 0.02 -0.09 -0.04 2.79 2.69 2dmiA14 ASN 55 HD21 0.01 -0.04 0.06 -0.04 7.03 7.03 2dmiA14 ASN 55 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2dmiA14 ASN 56 H 0.03 0.13 0.08 -0.55 8.53 8.22 2dmiA14 ASN 56 HA 0.02 0.07 0.35 -0.75 4.76 4.45 2dmiA14 ASN 56 HB2 0.03 0.01 0.13 -0.04 2.88 3.01 2dmiA14 ASN 56 HB3 0.03 0.06 0.06 -0.04 2.79 2.91 2dmiA14 ASN 56 HD21 0.02 0.00 0.03 -0.04 7.03 7.04 2dmiA14 ASN 56 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 2dmiA14 PRO 57 HA 0.02 0.11 0.41 -0.51 4.44 4.47 2dmiA14 PRO 57 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 2dmiA14 PRO 57 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2dmiA14 PRO 57 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 2dmiA14 PRO 57 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2dmiA14 PRO 57 HD2 0.01 0.04 0.20 -0.04 3.68 3.90 2dmiA14 PRO 57 HD3 0.01 0.18 0.18 -0.04 3.65 3.98 2dmiA14 LYS 58 H 0.02 0.00 -0.64 -0.55 8.42 7.25 2dmiA14 LYS 58 HA 0.01 0.13 0.74 -0.75 4.32 4.45 2dmiA14 LYS 58 HB2 0.00 -0.04 0.11 -0.04 1.87 1.89 2dmiA14 LYS 58 HB3 -0.01 0.07 0.01 -0.04 1.79 1.82 2dmiA14 LYS 58 HG2 0.00 -0.09 -0.13 -0.04 1.46 1.21 2dmiA14 LYS 58 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2dmiA14 LYS 58 HD2 -0.01 0.07 -0.02 -0.04 1.69 1.69 2dmiA14 LYS 58 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 2dmiA14 LYS 58 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2dmiA14 LYS 58 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 2dmiA14 ARG 59 H 0.03 0.21 0.03 -0.55 8.46 8.18 2dmiA14 ARG 59 HA 0.09 0.04 0.34 -0.75 4.34 4.05 2dmiA14 ARG 59 HB2 0.05 0.03 0.07 -0.04 1.90 2.01 2dmiA14 ARG 59 HB3 0.07 0.03 -0.04 -0.04 1.80 1.82 2dmiA14 ARG 59 HG2 0.14 -0.07 0.09 -0.04 1.67 1.79 2dmiA14 ARG 59 HG3 0.07 -0.00 0.04 -0.04 1.67 1.74 2dmiA14 ARG 59 HD2 0.08 0.03 -0.02 -0.04 3.22 3.26 2dmiA14 ARG 59 HD3 0.07 -0.02 0.01 -0.04 3.22 3.24 2dmiA14 TRP 60 H 0.26 0.05 0.13 -0.55 7.97 7.86 2dmiA14 TRP 60 HA 0.00 0.01 0.38 -0.75 4.62 4.26 2dmiA14 TRP 60 HB2 0.00 -0.01 0.13 -0.04 3.23 3.31 2dmiA14 TRP 60 HB3 0.00 -0.05 0.13 -0.04 3.23 3.28 2dmiA14 TRP 60 HD1 0.00 -0.07 -0.29 -0.04 7.22 6.81 2dmiA14 TRP 60 HE1 0.00 -0.07 -0.15 -0.04 10.20 9.94 2dmiA14 TRP 60 HE3 0.00 -0.02 0.03 -0.04 7.59 7.56 2dmiA14 TRP 60 HZ2 0.00 -0.04 -0.02 -0.04 7.44 7.34 2dmiA14 TRP 60 HZ3 0.00 -0.02 0.00 -0.04 7.13 7.07 2dmiA14 TRP 60 HH2 0.00 -0.03 -0.00 -0.04 7.19 7.12 2dmiA14 SER 61 H -0.56 0.09 0.20 -0.55 8.46 7.64 2dmiA14 SER 61 HA -0.11 0.14 0.87 -0.75 4.49 4.64 2dmiA14 SER 61 HB2 -0.26 0.02 0.05 -0.04 3.95 3.71 2dmiA14 SER 61 HB3 -0.14 -0.07 0.13 -0.04 3.93 3.81 2dmiA14 LYS 62 H -0.10 0.06 0.14 -0.55 8.42 7.96 2dmiA14 LYS 62 HA -0.03 0.05 0.39 -0.75 4.32 3.98 2dmiA14 LYS 62 HB2 -0.04 -0.05 0.14 -0.04 1.87 1.88 2dmiA14 LYS 62 HB3 -0.02 0.09 0.05 -0.04 1.79 1.87 2dmiA14 LYS 62 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 2dmiA14 LYS 62 HG3 0.06 0.01 0.06 -0.04 1.46 1.55 2dmiA14 LYS 62 HD2 0.04 -0.06 0.03 -0.04 1.69 1.66 2dmiA14 LYS 62 HD3 0.01 -0.01 0.08 -0.04 1.68 1.72 2dmiA14 LYS 62 HE2 0.08 0.00 -0.00 -0.04 2.99 3.03 2dmiA14 LYS 62 HE3 0.08 0.02 -0.00 -0.04 2.99 3.05 2dmiA14 PRO 63 HA -0.15 0.10 0.40 -0.51 4.44 4.28 2dmiA14 PRO 63 HB2 -0.00 0.06 0.09 -0.04 2.28 2.38 2dmiA14 PRO 63 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2dmiA14 PRO 63 HG2 0.02 -0.00 -0.05 -0.04 2.03 1.96 2dmiA14 PRO 63 HG3 0.08 0.03 0.05 -0.04 2.03 2.16 2dmiA14 PRO 63 HD2 0.03 0.04 0.18 -0.04 3.68 3.90 2dmiA14 PRO 63 HD3 0.10 0.16 0.18 -0.04 3.65 4.05 2dmiA14 ARG 64 H -0.04 0.15 0.14 -0.55 8.46 8.15 2dmiA14 ARG 64 HA -0.03 0.19 0.91 -0.75 4.34 4.65 2dmiA14 ARG 64 HB2 -0.05 0.01 -0.02 -0.04 1.90 1.80 2dmiA14 ARG 64 HB3 -0.03 0.05 -0.05 -0.04 1.80 1.73 2dmiA14 ARG 64 HG2 -0.03 -0.01 0.10 -0.04 1.67 1.68 2dmiA14 ARG 64 HG3 -0.03 0.01 -0.00 -0.04 1.67 1.60 2dmiA14 ARG 64 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.15 2dmiA14 ARG 64 HD3 -0.02 0.15 -0.13 -0.04 3.22 3.18 2dmiA14 LYS 65 H -0.02 0.14 0.11 -0.55 8.42 8.10 2dmiA14 LYS 65 HA -0.00 -0.00 0.36 -0.75 4.32 3.93 2dmiA14 LYS 65 HB2 -0.01 0.04 0.18 -0.04 1.87 2.04 2dmiA14 LYS 65 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.77 2dmiA14 LYS 65 HG2 -0.00 0.03 0.07 -0.04 1.46 1.51 2dmiA14 LYS 65 HG3 -0.01 0.02 0.13 -0.04 1.46 1.55 2dmiA14 LYS 65 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 2dmiA14 LYS 65 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 2dmiA14 LYS 65 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.98 2dmiA14 LYS 65 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2dmiA14 ARG 66 H 0.00 0.10 0.20 -0.55 8.46 8.21 2dmiA14 ARG 66 HA 0.00 0.18 0.57 -0.75 4.34 4.34 2dmiA14 ARG 66 HB2 0.01 0.01 0.18 -0.04 1.90 2.06 2dmiA14 ARG 66 HB3 0.01 -0.05 0.14 -0.04 1.80 1.85 2dmiA14 ARG 66 HG2 0.01 0.07 0.13 -0.04 1.67 1.84 2dmiA14 ARG 66 HG3 0.01 -0.00 0.07 -0.04 1.67 1.71 2dmiA14 ARG 66 HD2 0.01 -0.04 0.07 -0.04 3.22 3.22 2dmiA14 ARG 66 HD3 0.01 0.00 0.04 -0.04 3.22 3.24 2dmiA14 SER 67 H -0.00 0.01 -1.00 -0.55 8.46 6.92 2dmiA14 SER 67 HA 0.00 0.02 0.34 -0.75 4.49 4.10 2dmiA14 SER 67 HB2 -0.00 -0.10 0.13 -0.04 3.95 3.94 2dmiA14 SER 67 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2dmiA14 LEU 68 H 0.00 0.05 0.15 -0.55 8.37 8.02 2dmiA14 LEU 68 HA 0.00 -0.01 0.35 -0.75 4.35 3.94 2dmiA14 LEU 68 HB2 -0.00 -0.10 -0.41 -0.04 1.64 1.08 2dmiA14 LEU 68 HB3 -0.00 0.15 0.32 -0.04 1.64 2.06 2dmiA14 LEU 68 HG -0.00 -0.01 0.04 -0.04 1.64 1.63 2dmiA14 LEU 68 HD13 -0.00 0.02 0.08 -0.04 0.93 0.99 2dmiA14 LEU 68 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.84 2dmiA14 LEU 69 H 0.00 -0.12 -0.04 -0.55 8.37 7.67 2dmiA14 LEU 69 HA 0.00 0.15 0.30 -0.75 4.35 4.05 2dmiA14 LEU 69 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 2dmiA14 LEU 69 HB3 0.00 0.08 0.09 -0.04 1.64 1.77 2dmiA14 LEU 69 HG 0.00 -0.06 0.06 -0.04 1.64 1.60 2dmiA14 LEU 69 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.77 2dmiA14 LEU 69 HD23 0.00 0.01 -0.02 -0.04 0.89 0.83 2dmiA14 GLU 70 H 0.00 0.20 0.16 -0.55 8.60 8.42 2dmiA14 GLU 70 HA 0.00 0.08 0.63 -0.75 4.29 4.25 2dmiA14 GLU 70 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 2dmiA14 GLU 70 HB3 0.00 0.17 -0.20 -0.04 1.99 1.92 2dmiA14 GLU 70 HG2 0.00 -0.03 0.00 -0.04 2.34 2.27 2dmiA14 GLU 70 HG3 0.00 -0.04 -0.19 -0.04 2.34 2.08 2dmiA14 MET 71 H 0.00 0.18 0.14 -0.55 8.47 8.25 2dmiA14 MET 71 HA 0.00 0.15 0.97 -0.75 4.52 4.89 2dmiA14 MET 71 HB2 0.00 -0.00 0.10 -0.04 2.15 2.20 2dmiA14 MET 71 HB3 0.00 0.07 0.06 -0.04 2.03 2.12 2dmiA14 MET 71 HG2 0.00 -0.07 -0.13 -0.04 2.63 2.39 2dmiA14 MET 71 HG3 0.00 0.02 -0.02 -0.04 2.56 2.51 2dmiA14 MET 71 HE3 0.00 0.04 -0.21 -0.04 2.10 1.89 2dmiA14 GLU 72 H 0.00 0.16 0.19 -0.55 8.60 8.40 2dmiA14 GLU 72 HA 0.00 0.24 0.90 -0.75 4.29 4.68 2dmiA14 GLU 72 HB2 0.00 -0.07 0.10 -0.04 2.09 2.08 2dmiA14 GLU 72 HB3 0.00 0.05 -0.09 -0.04 1.99 1.91 2dmiA14 GLU 72 HG2 0.00 -0.02 0.04 -0.04 2.34 2.33 2dmiA14 GLU 72 HG3 0.00 -0.01 -0.16 -0.04 2.34 2.13 2dmiA14 GLY 73 H 0.01 0.21 0.08 -0.55 8.43 8.18 2dmiA14 GLY 73 HA2 0.01 0.02 0.41 -0.51 4.01 3.93 2dmiA14 GLY 73 HA3 0.01 0.12 0.41 -0.51 4.01 4.04 2dmiA14 LYS 74 H 0.01 0.19 0.07 -0.55 8.42 8.13 2dmiA14 LYS 74 HA 0.02 0.19 0.65 -0.75 4.32 4.42 2dmiA14 LYS 74 HB2 0.02 0.06 0.21 -0.04 1.87 2.12 2dmiA14 LYS 74 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 2dmiA14 LYS 74 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 2dmiA14 LYS 74 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 2dmiA14 LYS 74 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 2dmiA14 LYS 74 HD3 0.00 0.05 0.05 -0.04 1.68 1.74 2dmiA14 LYS 74 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 2dmiA14 LYS 74 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 2dmiA14 GLU 75 H 0.01 0.26 -0.83 -0.55 8.60 7.49 2dmiA14 GLU 75 HA 0.02 0.21 0.89 -0.75 4.29 4.65 2dmiA14 GLU 75 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 2dmiA14 GLU 75 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 2dmiA14 GLU 75 HG2 0.01 0.11 -0.04 -0.04 2.34 2.38 2dmiA14 GLU 75 HG3 0.01 -0.08 -0.24 -0.04 2.34 1.99 2dmiA14 ASP 76 H 0.02 0.38 -0.00 -0.55 8.40 8.25 2dmiA14 ASP 76 HA 0.01 0.04 0.37 -0.75 4.63 4.29 2dmiA14 ASP 76 HB2 0.01 0.22 -0.24 -0.04 2.71 2.66 2dmiA14 ASP 76 HB3 0.02 0.04 -0.15 -0.04 2.70 2.57 2dmiA14 ALA 77 H 0.02 0.13 0.12 -0.55 8.40 8.12 2dmiA14 ALA 77 HA 0.02 -0.01 0.35 -0.75 4.34 3.94 2dmiA14 ALA 77 HB3 0.03 0.05 0.05 -0.04 1.41 1.50 2dmiA14 GLN 78 H 0.02 0.07 -0.05 -0.55 8.47 7.96 2dmiA14 GLN 78 HA 0.02 0.25 0.65 -0.75 4.36 4.53 2dmiA14 GLN 78 HB2 0.02 -0.00 -0.08 -0.04 2.15 2.04 2dmiA14 GLN 78 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 2dmiA14 GLN 78 HG2 0.01 0.00 0.01 -0.04 2.40 2.39 2dmiA14 GLN 78 HG3 0.01 0.01 0.11 -0.04 2.39 2.47 2dmiA14 GLN 78 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2dmiA14 GLN 78 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 2dmiA14 LYS 79 H 0.02 0.03 -0.57 -0.55 8.42 7.34 2dmiA14 LYS 79 HA 0.01 0.23 0.86 -0.75 4.32 4.67 2dmiA14 LYS 79 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 2dmiA14 LYS 79 HB3 0.01 -0.05 -0.14 -0.04 1.79 1.56 2dmiA14 LYS 79 HG2 0.02 0.11 -0.39 -0.04 1.46 1.15 2dmiA14 LYS 79 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 2dmiA14 LYS 79 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 2dmiA14 LYS 79 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 2dmiA14 LYS 79 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 2dmiA14 LYS 79 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 2dmiA14 VAL 80 H 0.03 0.02 0.01 -0.55 8.24 7.74 2dmiA14 VAL 80 HA 0.03 0.19 0.87 -0.75 4.13 4.47 2dmiA14 VAL 80 HB 0.02 0.03 -0.08 -0.04 2.12 2.05 2dmiA14 VAL 80 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.88 2dmiA14 VAL 80 HG23 0.05 -0.05 0.04 -0.04 0.95 0.95 2dmiA14 LEU 81 H 0.05 0.16 0.02 -0.55 8.37 8.05 2dmiA14 LEU 81 HA 0.04 0.06 0.33 -0.75 4.35 4.02 2dmiA14 LEU 81 HB2 0.12 -0.06 -0.11 -0.04 1.64 1.55 2dmiA14 LEU 81 HB3 -0.03 -0.01 -0.13 -0.04 1.64 1.43 2dmiA14 LEU 81 HG 0.02 0.07 -0.06 -0.04 1.64 1.62 2dmiA14 LEU 81 HD13 0.00 0.04 -0.47 -0.04 0.93 0.47 2dmiA14 LEU 81 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.74 2dmiA14 LYS 82 H 0.08 0.21 0.19 -0.55 8.42 8.34 2dmiA14 LYS 82 HA 0.33 0.31 0.86 -0.75 4.32 5.08 2dmiA14 LYS 82 HB2 0.09 -0.01 -0.23 -0.04 1.87 1.68 2dmiA14 LYS 82 HB3 0.09 0.07 0.10 -0.04 1.79 2.01 2dmiA14 LYS 82 HG2 0.10 0.12 -0.22 -0.04 1.46 1.42 2dmiA14 LYS 82 HG3 0.13 0.00 -0.43 -0.04 1.46 1.12 2dmiA14 LYS 82 HD2 0.04 -0.03 -0.10 -0.04 1.69 1.56 2dmiA14 LYS 82 HD3 0.04 0.05 -0.19 -0.04 1.68 1.53 2dmiA14 LYS 82 HE2 -0.02 -0.09 -0.35 -0.04 2.99 2.49 2dmiA14 LYS 82 HE3 0.02 -0.02 -0.15 -0.04 2.99 2.80 2dmiA14 CYS 83 H 0.43 0.40 0.21 -0.55 8.50 9.00 2dmiA14 CYS 83 HA 0.14 0.05 0.43 -0.75 4.58 4.44 2dmiA14 CYS 83 HB2 0.26 0.09 0.13 -0.04 2.97 3.41 2dmiA14 CYS 83 HB3 0.31 -0.15 0.21 -0.04 2.97 3.29 2dmiA14 MET 84 H 0.19 0.04 0.21 -0.55 8.47 8.36 2dmiA14 MET 84 HA 0.11 0.28 0.74 -0.75 4.52 4.89 2dmiA14 MET 84 HB2 0.08 0.07 0.07 -0.04 2.15 2.33 2dmiA14 MET 84 HB3 0.11 -0.07 0.12 -0.04 2.03 2.15 2dmiA14 MET 84 HG2 0.05 -0.01 -0.02 -0.04 2.63 2.61 2dmiA14 MET 84 HG3 0.05 0.04 -0.19 -0.04 2.56 2.43 2dmiA14 MET 84 HE3 0.04 0.00 0.05 -0.04 2.10 2.15 2dmiA14 TYR 85 H 0.31 -0.10 0.08 -0.55 8.29 8.03 2dmiA14 TYR 85 HA -0.00 0.14 0.39 -0.75 4.56 4.34 2dmiA14 TYR 85 HB2 0.03 0.13 0.18 -0.04 3.06 3.36 2dmiA14 TYR 85 HB3 0.23 -0.21 0.14 -0.04 2.98 3.09 2dmiA14 TYR 85 HD2 -0.24 0.04 -0.23 -0.04 7.15 6.68 2dmiA14 TYR 85 HE2 -0.19 0.02 -0.04 -0.04 6.85 6.60 2dmiA14 CYS 86 H 0.52 -0.17 -0.17 -0.55 8.50 8.13 2dmiA14 CYS 86 HA 0.20 0.27 0.81 -0.75 4.58 5.11 2dmiA14 CYS 86 HB2 0.28 0.07 -0.09 -0.04 2.97 3.18 2dmiA14 CYS 86 HB3 0.53 0.04 -0.06 -0.04 2.97 3.44 2dmiA14 GLY 87 H 0.31 -0.23 -0.15 -0.55 8.43 7.81 2dmiA14 GLY 87 HA2 0.17 0.40 0.25 -0.51 4.01 4.31 2dmiA14 GLY 87 HA3 0.14 0.24 0.85 -0.51 4.01 4.73 2dmiA14 HIS 88 H 0.26 -0.03 0.17 -0.55 8.41 8.27 2dmiA14 HIS 88 HA -0.10 0.24 0.96 -0.75 4.63 4.98 2dmiA14 HIS 88 HB2 -0.27 -0.15 0.07 -0.04 3.26 2.87 2dmiA14 HIS 88 HB3 -0.55 0.14 -0.01 -0.04 3.20 2.73 2dmiA14 HIS 88 HD2 0.05 -0.02 -0.73 -0.04 6.97 6.22 2dmiA14 HIS 88 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.66 2dmiA14 SER 89 H -0.22 0.14 0.16 -0.55 8.46 7.99 2dmiA14 SER 89 HA 0.04 0.22 0.69 -0.75 4.49 4.70 2dmiA14 SER 89 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 2dmiA14 SER 89 HB3 -0.07 -0.00 0.09 -0.04 3.93 3.90 2dmiA14 PHE 90 H 0.16 0.49 0.28 -0.55 8.34 8.72 2dmiA14 PHE 90 HA -0.02 0.17 0.77 -0.75 4.62 4.80 2dmiA14 PHE 90 HB2 -0.02 0.03 -0.10 -0.04 3.15 3.02 2dmiA14 PHE 90 HB3 -0.02 -0.25 0.05 -0.04 3.06 2.80 2dmiA14 PHE 90 HD2 -0.03 0.04 -0.32 -0.04 7.28 6.93 2dmiA14 PHE 90 HE2 -0.09 -0.10 0.04 -0.04 7.38 7.19 2dmiA14 PHE 90 HZ -1.08 -0.07 -0.02 -0.04 7.32 6.11 2dmiA14 GLU 91 H 0.19 0.02 0.16 -0.55 8.60 8.42 2dmiA14 GLU 91 HA 0.05 0.27 0.95 -0.75 4.29 4.81 2dmiA14 GLU 91 HB2 0.06 -0.09 0.18 -0.04 2.09 2.20 2dmiA14 GLU 91 HB3 0.03 0.03 0.02 -0.04 1.99 2.03 2dmiA14 GLU 91 HG2 0.02 0.01 -0.15 -0.04 2.34 2.18 2dmiA14 GLU 91 HG3 0.02 0.02 0.00 -0.04 2.34 2.34 2dmiA14 SER 92 H 0.08 0.02 0.22 -0.55 8.46 8.23 2dmiA14 SER 92 HA 0.02 0.32 0.86 -0.75 4.49 4.93 2dmiA14 SER 92 HB2 0.00 -0.06 0.16 -0.04 3.95 4.01 2dmiA14 SER 92 HB3 0.01 0.19 -0.03 -0.04 3.93 4.06 2dmiA14 LEU 93 H -0.02 0.27 0.15 -0.55 8.37 8.23 2dmiA14 LEU 93 HA -0.08 0.09 0.37 -0.75 4.35 3.97 2dmiA14 LEU 93 HB2 -0.03 -0.03 0.16 -0.04 1.64 1.70 2dmiA14 LEU 93 HB3 -0.06 0.06 0.03 -0.04 1.64 1.63 2dmiA14 LEU 93 HG -0.03 0.08 0.05 -0.04 1.64 1.70 2dmiA14 LEU 93 HD13 -0.04 0.01 0.02 -0.04 0.93 0.87 2dmiA14 LEU 93 HD23 -0.02 0.01 0.10 -0.04 0.89 0.95 2dmiA14 GLN 94 H -0.03 0.12 -0.14 -0.55 8.47 7.88 2dmiA14 GLN 94 HA -0.05 0.08 0.34 -0.75 4.36 3.98 2dmiA14 GLN 94 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 2dmiA14 GLN 94 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 2dmiA14 GLN 94 HG2 -0.02 0.03 0.04 -0.04 2.40 2.41 2dmiA14 GLN 94 HG3 -0.01 0.06 -0.00 -0.04 2.39 2.40 2dmiA14 GLN 94 HE21 -0.02 0.04 0.01 -0.04 6.97 6.95 2dmiA14 GLN 94 HE22 -0.02 0.00 0.00 -0.04 7.69 7.64 2dmiA14 ASP 95 H 0.01 0.02 -0.20 -0.55 8.40 7.70 2dmiA14 ASP 95 HA 0.08 0.07 0.37 -0.75 4.63 4.40 2dmiA14 ASP 95 HB2 0.16 -0.06 0.22 -0.04 2.71 2.99 2dmiA14 ASP 95 HB3 0.33 0.09 0.08 -0.04 2.70 3.16 2dmiA14 LEU 96 H -0.15 0.39 -0.25 -0.55 8.37 7.82 2dmiA14 LEU 96 HA -1.79 0.02 0.36 -0.75 4.35 2.19 2dmiA14 LEU 96 HB2 -0.42 -0.03 -0.01 -0.04 1.64 1.14 2dmiA14 LEU 96 HB3 -0.30 0.04 0.18 -0.04 1.64 1.52 2dmiA14 LEU 96 HG -0.26 0.00 -0.11 -0.04 1.64 1.23 2dmiA14 LEU 96 HD13 -0.28 -0.00 -0.29 -0.04 0.93 0.32 2dmiA14 LEU 96 HD23 -1.03 -0.00 -0.20 -0.04 0.89 -0.39 2dmiA14 SER 97 H -0.22 0.66 0.11 -0.55 8.46 8.47 2dmiA14 SER 97 HA -0.30 -0.03 0.32 -0.75 4.49 3.72 2dmiA14 SER 97 HB2 -0.16 -0.01 0.08 -0.04 3.95 3.81 2dmiA14 SER 97 HB3 -0.13 0.00 0.15 -0.04 3.93 3.91 2dmiA14 VAL 98 H -0.09 0.48 -0.09 -0.55 8.24 7.99 2dmiA14 VAL 98 HA -0.06 -0.02 0.36 -0.75 4.13 3.66 2dmiA14 VAL 98 HB 0.03 0.12 0.16 -0.04 2.12 2.39 2dmiA14 VAL 98 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2dmiA14 VAL 98 HG23 -0.02 0.04 0.05 -0.04 0.95 0.98 2dmiA14 HIS 99 H 0.10 0.41 -0.03 -0.55 8.41 8.35 2dmiA14 HIS 99 HA -0.04 -0.00 0.37 -0.75 4.63 4.21 2dmiA14 HIS 99 HB2 0.26 0.01 0.14 -0.04 3.26 3.63 2dmiA14 HIS 99 HB3 0.04 0.22 0.24 -0.04 3.20 3.66 2dmiA14 HIS 99 HD2 -0.07 -0.03 -0.02 -0.04 6.97 6.80 2dmiA14 HIS 99 HE1 -0.37 0.05 -0.07 -0.04 7.75 7.32 2dmiA14 MET 100 H -0.08 0.56 -0.08 -0.55 8.47 8.33 2dmiA14 MET 100 HA -0.32 -0.13 0.42 -0.75 4.52 3.74 2dmiA14 MET 100 HB2 -0.33 0.30 0.17 -0.04 2.15 2.25 2dmiA14 MET 100 HB3 -0.02 -0.21 0.09 -0.04 2.03 1.86 2dmiA14 MET 100 HG2 0.01 0.11 0.03 -0.04 2.63 2.74 2dmiA14 MET 100 HG3 -0.14 0.00 -0.05 -0.04 2.56 2.33 2dmiA14 MET 100 HE3 0.11 0.03 -0.01 -0.04 2.10 2.19 2dmiA14 ILE 101 H -0.14 0.73 -0.18 -0.55 8.25 8.11 2dmiA14 ILE 101 HA 0.15 0.01 0.63 -0.75 4.18 4.22 2dmiA14 ILE 101 HB -0.05 0.05 0.25 -0.04 1.89 2.10 2dmiA14 ILE 101 HG12 0.06 -0.02 -0.02 -0.04 1.49 1.47 2dmiA14 ILE 101 HG13 -0.22 0.02 -0.04 -0.04 1.21 0.93 2dmiA14 ILE 101 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 2dmiA14 ILE 101 HD13 -0.09 -0.04 -0.20 -0.04 0.88 0.51 2dmiA14 LYS 102 H -0.08 0.62 0.19 -0.55 8.42 8.60 2dmiA14 LYS 102 HA -0.05 0.01 0.36 -0.75 4.32 3.89 2dmiA14 LYS 102 HB2 -0.07 0.00 0.03 -0.04 1.87 1.79 2dmiA14 LYS 102 HB3 -0.06 0.01 -0.01 -0.04 1.79 1.69 2dmiA14 LYS 102 HG2 -0.02 0.02 0.05 -0.04 1.46 1.46 2dmiA14 LYS 102 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.40 2dmiA14 LYS 102 HD2 0.00 -0.07 -0.06 -0.04 1.69 1.52 2dmiA14 LYS 102 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2dmiA14 LYS 102 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dmiA14 LYS 102 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2dmiA14 THR 103 H -0.28 0.48 -0.49 -0.55 8.28 7.45 2dmiA14 THR 103 HA -0.15 0.17 0.82 -0.75 4.39 4.48 2dmiA14 THR 103 HB -0.43 -0.02 0.02 -0.04 4.32 3.84 2dmiA14 THR 103 HG23 -0.37 0.00 -0.09 -0.04 1.22 0.72 2dmiA14 LYS 104 H -0.12 0.06 -0.32 -0.55 8.42 7.49 2dmiA14 LYS 104 HA 0.05 -0.03 0.57 -0.75 4.32 4.16 2dmiA14 LYS 104 HB2 -0.03 0.24 -0.05 -0.04 1.87 2.00 2dmiA14 LYS 104 HB3 -0.03 -0.10 0.22 -0.04 1.79 1.84 2dmiA14 LYS 104 HG2 -0.02 -0.06 0.00 -0.04 1.46 1.34 2dmiA14 LYS 104 HG3 0.00 -0.04 0.12 -0.04 1.46 1.50 2dmiA14 LYS 104 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 2dmiA14 LYS 104 HD3 -0.05 -0.17 -0.69 -0.04 1.68 0.73 2dmiA14 LYS 104 HE2 -0.02 -0.07 -0.06 -0.04 2.99 2.80 2dmiA14 LYS 104 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.84 2dmiA14 HIS 105 H -0.02 0.42 0.23 -0.55 8.41 8.49 2dmiA14 HIS 105 HA -0.33 0.27 0.64 -0.75 4.63 4.46 2dmiA14 HIS 105 HB2 -0.12 -0.06 0.12 -0.04 3.26 3.16 2dmiA14 HIS 105 HB3 0.07 -0.13 0.09 -0.04 3.20 3.19 2dmiA14 HIS 105 HD2 -0.64 0.30 -0.54 -0.04 6.97 6.04 2dmiA14 HIS 105 HE1 0.07 0.00 -0.07 -0.04 7.75 7.71 2dmiA14 TYR 106 H 0.37 0.22 0.06 -0.55 8.29 8.39 2dmiA14 TYR 106 HA 0.07 0.19 0.82 -0.75 4.56 4.88 2dmiA14 TYR 106 HB2 0.02 0.04 0.13 -0.04 3.06 3.21 2dmiA14 TYR 106 HB3 0.02 -0.07 0.07 -0.04 2.98 2.95 2dmiA14 TYR 106 HD2 -0.02 0.00 -0.07 -0.04 7.15 7.02 2dmiA14 TYR 106 HE2 -0.03 0.03 -0.09 -0.04 6.85 6.72 2dmiA14 GLN 107 H -0.09 0.14 -0.43 -0.55 8.47 7.54 2dmiA14 GLN 107 HA -0.44 0.17 0.72 -0.75 4.36 4.06 2dmiA14 GLN 107 HB2 -0.18 0.00 0.08 -0.04 2.15 2.01 2dmiA14 GLN 107 HB3 -0.17 0.08 0.17 -0.04 2.02 2.06 2dmiA14 GLN 107 HG2 -0.44 0.03 0.00 -0.04 2.40 1.95 2dmiA14 GLN 107 HG3 -1.03 -0.09 -0.11 -0.04 2.39 1.11 2dmiA14 GLN 107 HE21 -0.11 -0.01 -0.01 -0.04 6.97 6.80 2dmiA14 GLN 107 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.63 2dmiA14 LYS 108 H -0.03 -0.04 -0.56 -0.55 8.42 7.24 2dmiA14 LYS 108 HA -0.01 0.29 0.92 -0.75 4.32 4.76 2dmiA14 LYS 108 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 2dmiA14 LYS 108 HB3 0.07 0.12 -0.03 -0.04 1.79 1.90 2dmiA14 LYS 108 HG2 0.20 0.14 0.03 -0.04 1.46 1.80 2dmiA14 LYS 108 HG3 0.08 0.02 -0.28 -0.04 1.46 1.23 2dmiA14 LYS 108 HD2 0.22 0.02 0.01 -0.04 1.69 1.90 2dmiA14 LYS 108 HD3 0.20 -0.03 0.03 -0.04 1.68 1.83 2dmiA14 LYS 108 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.86 2dmiA14 LYS 108 HE3 0.02 -0.00 -0.17 -0.04 2.99 2.79 2dmiA14 VAL 109 H 0.00 -0.06 -0.08 -0.55 8.24 7.56 2dmiA14 VAL 109 HA 0.01 0.12 0.46 -0.75 4.13 3.96 2dmiA14 VAL 109 HB 0.02 0.01 0.11 -0.04 2.12 2.21 2dmiA14 VAL 109 HG13 0.06 -0.01 0.07 -0.04 0.97 1.05 2dmiA14 VAL 109 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.88 2dmiA14 SER 110 H -0.04 -0.05 -0.54 -0.55 8.46 7.28 2dmiA14 SER 110 HA -0.02 0.18 0.79 -0.75 4.49 4.69 2dmiA14 SER 110 HB2 -0.05 -0.04 -0.05 -0.04 3.95 3.76 2dmiA14 SER 110 HB3 -0.06 0.04 -0.14 -0.04 3.93 3.72 2dmiA14 GLY 111 H -0.02 0.13 0.13 -0.55 8.43 8.13 2dmiA14 GLY 111 HA2 -0.02 0.25 0.93 -0.51 4.01 4.66 2dmiA14 GLY 111 HA3 -0.01 0.00 0.29 -0.51 4.01 3.78 2dmiA14 PRO 112 HA -0.02 0.05 0.39 -0.51 4.44 4.35 2dmiA14 PRO 112 HB2 -0.01 0.06 0.17 -0.04 2.28 2.46 2dmiA14 PRO 112 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 2dmiA14 PRO 112 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.98 2dmiA14 PRO 112 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2dmiA14 PRO 112 HD2 -0.01 0.09 0.20 -0.04 3.68 3.91 2dmiA14 PRO 112 HD3 -0.02 0.21 0.16 -0.04 3.65 3.95 2dmiA14 SER 113 H -0.01 0.13 0.18 -0.55 8.46 8.22 2dmiA14 SER 113 HA -0.01 0.21 0.86 -0.75 4.49 4.80 2dmiA14 SER 113 HB2 -0.01 -0.00 -0.07 -0.04 3.95 3.83 2dmiA14 SER 113 HB3 -0.01 0.02 0.00 -0.04 3.93 3.91 2dmiA14 SER 114 H -0.01 0.16 0.16 -0.55 8.46 8.22 2dmiA14 SER 114 HA -0.00 0.20 0.91 -0.75 4.49 4.84 2dmiA14 SER 114 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.97 2dmiA14 SER 114 HB3 -0.00 0.01 -0.07 -0.04 3.93 3.83 2dmiA14 GLY 115 H -0.00 0.11 0.06 -0.55 8.43 8.05 2dmiA14 GLY 115 HA2 -0.00 0.27 0.77 -0.51 4.01 4.54 2dmiA14 GLY 115 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72