============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 53 1.000 25.696 33.357 -6.700 -99.200 -91.000 TYR 63 0.840 18.335 34.275 -5.168 -99.200 -91.000 PHE 83 1.000 22.429 24.593 12.350 -99.200 -91.000 PHE 88 1.000 18.769 21.646 4.504 -99.200 -91.000 TYR 103 0.840 13.243 16.580 -6.719 -99.200 -91.000 PHE 114 1.000 16.769 16.670 5.880 -99.200 -91.000 PHE 124 1.000 6.291 25.523 1.611 -99.200 -91.000 HIS 132 0.900 22.377 9.600 3.048 -99.200 -91.000 PHE 138 1.000 17.192 14.198 -6.314 -99.200 -91.000 TYR 163 0.840 39.169 36.495 13.480 -99.200 -91.000 TYR 170 0.840 37.074 20.032 7.360 -99.200 -91.000 PHE 179 1.000 42.049 31.577 14.340 -99.200 -91.000 TYR 183 0.840 40.888 34.950 19.671 -99.200 -91.000 TYR 184 0.840 41.923 29.249 26.499 -99.200 -91.000 HIS 187 0.900 42.334 37.938 22.120 -99.200 -91.000 PHE 190 1.000 38.446 27.514 21.997 -99.200 -91.000 TRP 198 1.040 35.037 22.419 18.120 -99.200 -91.000 TRP6 198 1.020 35.507 20.103 17.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dfeA1 MET 1 HA 0.00 0.02 0.22 -0.75 4.52 4.02 2dfeA1 MET 1 HB2 0.02 -0.03 0.03 -0.04 2.15 2.13 2dfeA1 MET 1 HB3 0.02 -0.02 -0.09 -0.04 2.03 1.90 2dfeA1 MET 1 HG2 0.01 0.03 0.07 -0.04 2.63 2.69 2dfeA1 MET 1 HG3 0.01 0.02 0.05 -0.04 2.56 2.59 2dfeA1 MET 1 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.08 2dfeA1 LYS 2 H 0.00 0.16 0.16 -0.55 8.42 8.19 2dfeA1 LYS 2 HA 0.01 0.14 0.94 -0.75 4.32 4.66 2dfeA1 LYS 2 HB2 -0.02 0.01 0.21 -0.04 1.87 2.03 2dfeA1 LYS 2 HB3 -0.02 0.05 -0.14 -0.04 1.79 1.64 2dfeA1 LYS 2 HG2 -0.01 -0.04 -0.08 -0.04 1.46 1.28 2dfeA1 LYS 2 HG3 -0.03 0.10 -0.12 -0.04 1.46 1.37 2dfeA1 LYS 2 HD2 -0.01 -0.02 -0.15 -0.04 1.69 1.47 2dfeA1 LYS 2 HD3 -0.00 0.03 -0.17 -0.04 1.68 1.49 2dfeA1 LYS 2 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2dfeA1 LYS 2 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.90 2dfeA1 ILE 3 H 0.03 0.58 0.31 -0.55 8.25 8.62 2dfeA1 ILE 3 HA 0.06 0.24 1.01 -0.75 4.18 4.74 2dfeA1 ILE 3 HB 0.06 0.05 0.13 -0.04 1.89 2.09 2dfeA1 ILE 3 HG12 0.11 -0.01 -0.00 -0.04 1.49 1.54 2dfeA1 ILE 3 HG13 0.15 0.01 -0.01 -0.04 1.21 1.32 2dfeA1 ILE 3 HG23 0.22 -0.02 -0.10 -0.04 0.93 1.00 2dfeA1 ILE 3 HD13 0.05 -0.04 -0.33 -0.04 0.88 0.51 2dfeA1 ALA 4 H 0.07 0.60 0.51 -0.55 8.40 9.02 2dfeA1 ALA 4 HA 0.04 0.23 1.22 -0.75 4.34 5.08 2dfeA1 ALA 4 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 2dfeA1 GLY 5 H 0.04 0.61 0.36 -0.55 8.43 8.90 2dfeA1 GLY 5 HA2 0.10 0.30 0.97 -0.51 4.01 4.87 2dfeA1 GLY 5 HA3 0.07 -0.07 -0.01 -0.51 4.01 3.49 2dfeA1 ILE 6 H 0.09 0.43 0.35 -0.55 8.25 8.57 2dfeA1 ILE 6 HA -0.05 0.37 1.13 -0.75 4.18 4.88 2dfeA1 ILE 6 HB -0.04 0.02 -0.09 -0.04 1.89 1.74 2dfeA1 ILE 6 HG12 -0.86 -0.09 -0.20 -0.04 1.49 0.29 2dfeA1 ILE 6 HG13 -0.32 0.23 -0.02 -0.04 1.21 1.06 2dfeA1 ILE 6 HG23 0.18 0.00 0.02 -0.04 0.93 1.08 2dfeA1 ILE 6 HD13 -0.30 -0.02 -0.06 -0.04 0.88 0.45 2dfeA1 ASP 7 H -0.11 0.60 0.35 -0.55 8.40 8.69 2dfeA1 ASP 7 HA 0.13 0.04 0.79 -0.75 4.63 4.83 2dfeA1 ASP 7 HB2 0.07 0.03 -0.20 -0.04 2.71 2.56 2dfeA1 ASP 7 HB3 0.03 0.07 -0.10 -0.04 2.70 2.66 2dfeA1 GLU 8 H 0.12 0.10 0.25 -0.55 8.60 8.51 2dfeA1 GLU 8 HA 0.03 0.41 1.18 -0.75 4.29 5.16 2dfeA1 GLU 8 HB2 0.16 0.07 0.06 -0.04 2.09 2.34 2dfeA1 GLU 8 HB3 0.28 0.00 -0.09 -0.04 1.99 2.14 2dfeA1 GLU 8 HG2 0.20 0.01 -0.07 -0.04 2.34 2.44 2dfeA1 GLU 8 HG3 0.18 -0.11 0.03 -0.04 2.34 2.40 2dfeA1 ALA 9 H 0.07 0.54 0.31 -0.55 8.40 8.77 2dfeA1 ALA 9 HA 0.04 0.01 0.66 -0.75 4.34 4.29 2dfeA1 ALA 9 HB3 0.03 0.04 -0.11 -0.04 1.41 1.33 2dfeA1 GLY 10 H 0.02 0.05 0.17 -0.55 8.43 8.13 2dfeA1 GLY 10 HA2 -0.04 0.02 0.33 -0.51 4.01 3.81 2dfeA1 GLY 10 HA3 -0.02 0.32 0.66 -0.51 4.01 4.45 2dfeA1 ARG 11 H 0.02 -0.08 0.05 -0.55 8.46 7.89 2dfeA1 ARG 11 HA -0.01 0.23 0.55 -0.75 4.34 4.36 2dfeA1 ARG 11 HB2 0.06 -0.04 -0.04 -0.04 1.90 1.84 2dfeA1 ARG 11 HB3 0.03 -0.08 0.06 -0.04 1.80 1.77 2dfeA1 ARG 11 HG2 0.01 0.02 -0.17 -0.04 1.67 1.48 2dfeA1 ARG 11 HG3 0.01 0.07 0.01 -0.04 1.67 1.73 2dfeA1 ARG 11 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 2dfeA1 ARG 11 HD3 0.07 0.01 -0.05 -0.04 3.22 3.21 2dfeA1 GLY 12 H 0.02 -0.11 0.01 -0.55 8.43 7.81 2dfeA1 GLY 12 HA2 0.06 0.04 0.39 -0.51 4.01 3.99 2dfeA1 GLY 12 HA3 0.25 -0.06 0.30 -0.51 4.01 3.98 2dfeA1 PRO 13 HA -0.69 -0.04 0.27 -0.51 4.44 3.47 2dfeA1 PRO 13 HB2 -0.38 0.09 0.03 -0.04 2.28 1.97 2dfeA1 PRO 13 HB3 -0.81 -0.03 -0.02 -0.04 2.02 1.11 2dfeA1 PRO 13 HG2 -0.23 0.23 -0.10 -0.04 2.03 1.90 2dfeA1 PRO 13 HG3 -0.28 0.04 0.04 -0.04 2.03 1.78 2dfeA1 PRO 13 HD2 -0.12 -0.24 -0.03 -0.04 3.68 3.25 2dfeA1 PRO 13 HD3 -0.46 0.07 0.07 -0.04 3.65 3.29 2dfeA1 VAL 14 H -0.42 0.46 0.25 -0.55 8.24 7.98 2dfeA1 VAL 14 HA -0.31 0.28 0.90 -0.75 4.13 4.24 2dfeA1 VAL 14 HB -0.86 -0.03 0.10 -0.04 2.12 1.29 2dfeA1 VAL 14 HG13 -0.62 0.02 -0.04 -0.04 0.97 0.29 2dfeA1 VAL 14 HG23 -0.70 -0.02 0.12 -0.04 0.95 0.30 2dfeA1 ILE 15 H -0.27 0.05 -0.07 -0.55 8.25 7.41 2dfeA1 ILE 15 HA -0.15 0.22 1.02 -0.75 4.18 4.52 2dfeA1 ILE 15 HB -0.19 -0.10 0.09 -0.04 1.89 1.66 2dfeA1 ILE 15 HG12 -0.08 0.06 -0.11 -0.04 1.49 1.32 2dfeA1 ILE 15 HG13 -0.16 -0.04 -0.17 -0.04 1.21 0.80 2dfeA1 ILE 15 HG23 -0.16 -0.00 -0.19 -0.04 0.93 0.54 2dfeA1 ILE 15 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2dfeA1 GLY 16 H -0.11 0.48 0.23 -0.55 8.43 8.49 2dfeA1 GLY 16 HA2 -0.07 -0.05 0.38 -0.51 4.01 3.76 2dfeA1 GLY 16 HA3 -0.09 0.08 0.53 -0.51 4.01 4.02 2dfeA1 PRO 17 HA 0.00 0.17 0.54 -0.51 4.44 4.64 2dfeA1 PRO 17 HB2 0.03 0.03 -0.24 -0.04 2.28 2.05 2dfeA1 PRO 17 HB3 0.01 -0.08 -0.13 -0.04 2.02 1.78 2dfeA1 PRO 17 HG2 -0.00 0.01 -0.10 -0.04 2.03 1.89 2dfeA1 PRO 17 HG3 0.00 0.00 -0.04 -0.04 2.03 1.95 2dfeA1 PRO 17 HD2 -0.03 0.07 0.15 -0.04 3.68 3.83 2dfeA1 PRO 17 HD3 -0.02 0.07 0.13 -0.04 3.65 3.80 2dfeA1 MET 18 H 0.06 0.61 0.31 -0.55 8.47 8.90 2dfeA1 MET 18 HA 0.03 0.27 0.95 -0.75 4.52 5.01 2dfeA1 MET 18 HB2 0.06 0.06 0.01 -0.04 2.15 2.24 2dfeA1 MET 18 HB3 0.19 -0.12 -0.01 -0.04 2.03 2.05 2dfeA1 MET 18 HG2 0.09 -0.01 -0.10 -0.04 2.63 2.58 2dfeA1 MET 18 HG3 0.03 0.42 -0.28 -0.04 2.56 2.69 2dfeA1 MET 18 HE3 -0.09 0.02 -0.04 -0.04 2.10 1.94 2dfeA1 VAL 19 H 0.05 0.57 0.32 -0.55 8.24 8.63 2dfeA1 VAL 19 HA 0.05 0.36 1.26 -0.75 4.13 5.05 2dfeA1 VAL 19 HB 0.04 -0.07 0.07 -0.04 2.12 2.12 2dfeA1 VAL 19 HG13 0.04 0.01 -0.24 -0.04 0.97 0.74 2dfeA1 VAL 19 HG23 0.03 0.00 -0.25 -0.04 0.95 0.69 2dfeA1 ILE 20 H 0.02 0.62 0.31 -0.55 8.25 8.65 2dfeA1 ILE 20 HA -0.06 0.24 1.16 -0.75 4.18 4.76 2dfeA1 ILE 20 HB -0.05 0.00 0.13 -0.04 1.89 1.93 2dfeA1 ILE 20 HG12 0.06 -0.02 -0.11 -0.04 1.49 1.37 2dfeA1 ILE 20 HG13 0.09 -0.05 -0.33 -0.04 1.21 0.87 2dfeA1 ILE 20 HG23 -0.41 0.01 -0.20 -0.04 0.93 0.29 2dfeA1 ILE 20 HD13 0.14 -0.00 -0.17 -0.04 0.88 0.80 2dfeA1 ALA 21 H -0.08 0.40 0.26 -0.55 8.40 8.44 2dfeA1 ALA 21 HA -0.01 0.32 1.17 -0.75 4.34 5.07 2dfeA1 ALA 21 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 2dfeA1 ALA 22 H 0.01 0.76 0.41 -0.55 8.40 9.04 2dfeA1 ALA 22 HA -0.03 0.25 1.15 -0.75 4.34 4.96 2dfeA1 ALA 22 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 2dfeA1 VAL 23 H 0.01 0.66 0.43 -0.55 8.24 8.79 2dfeA1 VAL 23 HA 0.08 0.22 1.20 -0.75 4.13 4.87 2dfeA1 VAL 23 HB -0.01 0.07 0.11 -0.04 2.12 2.24 2dfeA1 VAL 23 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.66 2dfeA1 VAL 23 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 2dfeA1 VAL 24 H 0.04 0.72 0.43 -0.55 8.24 8.87 2dfeA1 VAL 24 HA 0.02 0.21 1.06 -0.75 4.13 4.67 2dfeA1 VAL 24 HB -0.00 -0.10 0.07 -0.04 2.12 2.04 2dfeA1 VAL 24 HG13 -0.02 -0.00 -0.29 -0.04 0.97 0.62 2dfeA1 VAL 24 HG23 -0.02 0.05 -0.26 -0.04 0.95 0.68 2dfeA1 VAL 25 H 0.02 0.91 0.38 -0.55 8.24 9.00 2dfeA1 VAL 25 HA 0.00 0.04 1.03 -0.75 4.13 4.45 2dfeA1 VAL 25 HB -0.00 0.01 -0.15 -0.04 2.12 1.94 2dfeA1 VAL 25 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2dfeA1 VAL 25 HG23 -0.00 0.13 -0.11 -0.04 0.95 0.93 2dfeA1 ASP 26 H 0.00 0.20 0.22 -0.55 8.40 8.28 2dfeA1 ASP 26 HA 0.00 0.19 0.69 -0.75 4.63 4.77 2dfeA1 ASP 26 HB2 -0.00 0.08 0.17 -0.04 2.71 2.92 2dfeA1 ASP 26 HB3 0.00 -0.03 0.18 -0.04 2.70 2.81 2dfeA1 GLU 27 H 0.01 0.83 0.44 -0.55 8.60 9.33 2dfeA1 GLU 27 HA 0.02 -0.00 0.42 -0.75 4.29 3.98 2dfeA1 GLU 27 HB2 0.03 0.02 0.14 -0.04 2.09 2.24 2dfeA1 GLU 27 HB3 0.01 0.10 0.19 -0.04 1.99 2.25 2dfeA1 GLU 27 HG2 0.02 0.00 -0.15 -0.04 2.34 2.16 2dfeA1 GLU 27 HG3 0.02 -0.07 0.10 -0.04 2.34 2.35 2dfeA1 ASN 28 H 0.01 0.12 -0.27 -0.55 8.53 7.83 2dfeA1 ASN 28 HA 0.00 0.11 0.51 -0.75 4.76 4.63 2dfeA1 ASN 28 HB2 0.00 0.00 0.04 -0.04 2.88 2.88 2dfeA1 ASN 28 HB3 0.00 0.03 0.09 -0.04 2.79 2.87 2dfeA1 ASN 28 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 2dfeA1 ASN 28 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 2dfeA1 SER 29 H 0.00 0.61 -0.29 -0.55 8.46 8.24 2dfeA1 SER 29 HA -0.00 0.16 0.86 -0.75 4.49 4.76 2dfeA1 SER 29 HB2 -0.00 0.04 0.14 -0.04 3.95 4.09 2dfeA1 SER 29 HB3 -0.00 0.02 0.17 -0.04 3.93 4.08 2dfeA1 LEU 30 H 0.00 0.30 -0.24 -0.55 8.37 7.89 2dfeA1 LEU 30 HA -0.00 -0.01 0.31 -0.75 4.35 3.89 2dfeA1 LEU 30 HB2 0.00 0.35 0.19 -0.04 1.64 2.14 2dfeA1 LEU 30 HB3 -0.01 -0.07 -0.06 -0.04 1.64 1.47 2dfeA1 LEU 30 HG 0.01 0.05 0.00 -0.04 1.64 1.66 2dfeA1 LEU 30 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 2dfeA1 LEU 30 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.79 2dfeA1 PRO 31 HA -0.01 -0.02 0.41 -0.51 4.44 4.31 2dfeA1 PRO 31 HB2 -0.00 0.08 -0.01 -0.04 2.28 2.30 2dfeA1 PRO 31 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 2dfeA1 PRO 31 HG2 0.00 0.10 0.03 -0.04 2.03 2.12 2dfeA1 PRO 31 HG3 -0.00 -0.00 0.04 -0.04 2.03 2.02 2dfeA1 PRO 31 HD2 -0.00 0.22 -0.38 -0.04 3.68 3.48 2dfeA1 PRO 31 HD3 0.00 0.18 0.03 -0.04 3.65 3.82 2dfeA1 LYS 32 H -0.01 0.39 -0.31 -0.55 8.42 7.94 2dfeA1 LYS 32 HA -0.01 0.00 0.34 -0.75 4.32 3.90 2dfeA1 LYS 32 HB2 -0.01 0.20 0.09 -0.04 1.87 2.11 2dfeA1 LYS 32 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.74 2dfeA1 LYS 32 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.41 2dfeA1 LYS 32 HG3 -0.00 -0.00 0.10 -0.04 1.46 1.51 2dfeA1 LYS 32 HD2 -0.01 0.06 0.10 -0.04 1.69 1.80 2dfeA1 LYS 32 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 2dfeA1 LYS 32 HE2 -0.00 -0.00 0.05 -0.04 2.99 2.99 2dfeA1 LYS 32 HE3 -0.00 0.04 0.03 -0.04 2.99 3.01 2dfeA1 LEU 33 H -0.01 0.53 -0.31 -0.55 8.37 8.03 2dfeA1 LEU 33 HA -0.02 0.09 0.42 -0.75 4.35 4.09 2dfeA1 LEU 33 HB2 -0.01 0.12 0.09 -0.04 1.64 1.80 2dfeA1 LEU 33 HB3 -0.01 -0.11 -0.09 -0.04 1.64 1.39 2dfeA1 LEU 33 HG -0.01 0.12 -0.01 -0.04 1.64 1.69 2dfeA1 LEU 33 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2dfeA1 LEU 33 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.75 2dfeA1 GLU 34 H -0.01 0.34 -0.04 -0.55 8.60 8.34 2dfeA1 GLU 34 HA -0.01 -0.06 0.52 -0.75 4.29 3.99 2dfeA1 GLU 34 HB2 -0.01 0.12 0.15 -0.04 2.09 2.31 2dfeA1 GLU 34 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 2dfeA1 GLU 34 HG2 -0.01 -0.10 0.01 -0.04 2.34 2.20 2dfeA1 GLU 34 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 2dfeA1 GLU 35 H -0.01 0.49 -0.22 -0.55 8.60 8.32 2dfeA1 GLU 35 HA -0.01 0.03 0.39 -0.75 4.29 3.96 2dfeA1 GLU 35 HB2 -0.01 0.15 0.05 -0.04 2.09 2.24 2dfeA1 GLU 35 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.96 2dfeA1 GLU 35 HG2 -0.00 -0.05 -0.02 -0.04 2.34 2.22 2dfeA1 GLU 35 HG3 -0.01 0.23 -0.12 -0.04 2.34 2.40 2dfeA1 LEU 36 H -0.01 0.28 -0.53 -0.55 8.37 7.56 2dfeA1 LEU 36 HA -0.00 0.10 0.55 -0.75 4.35 4.25 2dfeA1 LEU 36 HB2 -0.01 0.10 0.10 -0.04 1.64 1.78 2dfeA1 LEU 36 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 2dfeA1 LEU 36 HG -0.01 0.15 -0.01 -0.04 1.64 1.74 2dfeA1 LEU 36 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2dfeA1 LEU 36 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2dfeA1 LYS 37 H -0.01 0.36 -0.62 -0.55 8.42 7.59 2dfeA1 LYS 37 HA -0.01 0.01 0.31 -0.75 4.32 3.87 2dfeA1 LYS 37 HB2 -0.00 0.19 -0.19 -0.04 1.87 1.82 2dfeA1 LYS 37 HB3 -0.00 -0.11 0.15 -0.04 1.79 1.79 2dfeA1 LYS 37 HG2 -0.00 0.14 -0.19 -0.04 1.46 1.37 2dfeA1 LYS 37 HG3 -0.00 -0.04 -0.06 -0.04 1.46 1.31 2dfeA1 LYS 37 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 2dfeA1 LYS 37 HD3 -0.01 0.06 0.08 -0.04 1.68 1.77 2dfeA1 LYS 37 HE2 -0.01 0.07 0.00 -0.04 2.99 3.01 2dfeA1 LYS 37 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.90 2dfeA1 VAL 38 H -0.01 0.33 -0.19 -0.55 8.24 7.82 2dfeA1 VAL 38 HA -0.00 0.13 0.22 -0.75 4.13 3.72 2dfeA1 VAL 38 HB -0.01 -0.03 -0.17 -0.04 2.12 1.87 2dfeA1 VAL 38 HG13 -0.02 0.06 -0.02 -0.04 0.97 0.96 2dfeA1 VAL 38 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 2dfeA1 ARG 39 H -0.01 0.07 -0.30 -0.55 8.46 7.68 2dfeA1 ARG 39 HA -0.00 0.12 0.32 -0.75 4.34 4.02 2dfeA1 ARG 39 HB2 -0.01 -0.05 -0.03 -0.04 1.90 1.76 2dfeA1 ARG 39 HB3 -0.02 0.05 -0.04 -0.04 1.80 1.76 2dfeA1 ARG 39 HG2 -0.02 0.07 -0.21 -0.04 1.67 1.47 2dfeA1 ARG 39 HG3 -0.00 -0.08 -0.21 -0.04 1.67 1.33 2dfeA1 ARG 39 HD2 -0.04 0.00 -0.65 -0.04 3.22 2.49 2dfeA1 ARG 39 HD3 -0.02 -0.11 -0.18 -0.04 3.22 2.87 2dfeA1 ASP 40 H -0.00 0.53 -0.79 -0.55 8.40 7.59 2dfeA1 ASP 40 HA -0.00 0.08 0.84 -0.75 4.63 4.80 2dfeA1 ASP 40 HB2 -0.01 -0.02 -0.11 -0.04 2.71 2.54 2dfeA1 ASP 40 HB3 -0.00 0.12 0.10 -0.04 2.70 2.88 2dfeA1 SER 41 H 0.00 0.21 -0.08 -0.55 8.46 8.05 2dfeA1 SER 41 HA 0.00 0.21 0.95 -0.75 4.49 4.90 2dfeA1 SER 41 HB2 0.01 -0.06 0.09 -0.04 3.95 3.95 2dfeA1 SER 41 HB3 0.01 0.11 -0.01 -0.04 3.93 4.00 2dfeA1 LYS 42 H 0.00 0.12 0.01 -0.55 8.42 8.00 2dfeA1 LYS 42 HA 0.01 0.11 0.38 -0.75 4.32 4.07 2dfeA1 LYS 42 HB2 0.00 0.01 0.03 -0.04 1.87 1.87 2dfeA1 LYS 42 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 2dfeA1 LYS 42 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2dfeA1 LYS 42 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 2dfeA1 LYS 42 HD2 0.00 0.05 -0.00 -0.04 1.69 1.70 2dfeA1 LYS 42 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 2dfeA1 LYS 42 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2dfeA1 LYS 42 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 2dfeA1 LYS 43 H 0.00 0.03 -0.57 -0.55 8.42 7.33 2dfeA1 LYS 43 HA 0.00 0.13 0.56 -0.75 4.32 4.26 2dfeA1 LYS 43 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.84 2dfeA1 LYS 43 HB3 -0.00 -0.04 -0.03 -0.04 1.79 1.68 2dfeA1 LYS 43 HG2 0.00 -0.03 -0.17 -0.04 1.46 1.23 2dfeA1 LYS 43 HG3 0.00 0.03 -0.27 -0.04 1.46 1.18 2dfeA1 LYS 43 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.55 2dfeA1 LYS 43 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 2dfeA1 LYS 43 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2dfeA1 LYS 43 HE3 -0.00 0.15 0.03 -0.04 2.99 3.13 2dfeA1 LEU 44 H 0.00 0.29 -0.31 -0.55 8.37 7.81 2dfeA1 LEU 44 HA 0.00 -0.01 0.39 -0.75 4.35 3.97 2dfeA1 LEU 44 HB2 0.01 0.11 0.01 -0.04 1.64 1.72 2dfeA1 LEU 44 HB3 0.00 -0.13 -0.01 -0.04 1.64 1.47 2dfeA1 LEU 44 HG 0.00 -0.07 0.14 -0.04 1.64 1.67 2dfeA1 LEU 44 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 2dfeA1 LEU 44 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 2dfeA1 THR 45 H -0.00 0.03 0.17 -0.55 8.28 7.94 2dfeA1 THR 45 HA -0.00 0.23 0.54 -0.75 4.39 4.41 2dfeA1 THR 45 HB -0.01 0.05 0.16 -0.04 4.32 4.49 2dfeA1 THR 45 HG23 -0.00 0.04 0.09 -0.04 1.22 1.30 2dfeA1 PRO 46 HA -0.01 0.12 0.38 -0.51 4.44 4.42 2dfeA1 PRO 46 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.30 2dfeA1 PRO 46 HB3 -0.02 0.08 0.06 -0.04 2.02 2.10 2dfeA1 PRO 46 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 2dfeA1 PRO 46 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 2dfeA1 PRO 46 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2dfeA1 PRO 46 HD3 -0.01 0.24 0.23 -0.04 3.65 4.08 2dfeA1 LYS 47 H -0.01 0.15 -0.14 -0.55 8.42 7.87 2dfeA1 LYS 47 HA -0.03 0.12 0.43 -0.75 4.32 4.09 2dfeA1 LYS 47 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.86 2dfeA1 LYS 47 HB3 -0.01 0.05 -0.06 -0.04 1.79 1.73 2dfeA1 LYS 47 HG2 -0.02 0.04 0.03 -0.04 1.46 1.47 2dfeA1 LYS 47 HG3 -0.02 -0.00 0.03 -0.04 1.46 1.42 2dfeA1 LYS 47 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 2dfeA1 LYS 47 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2dfeA1 LYS 47 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2dfeA1 LYS 47 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2dfeA1 ARG 48 H -0.00 0.10 -0.26 -0.55 8.46 7.74 2dfeA1 ARG 48 HA 0.00 0.08 0.47 -0.75 4.34 4.14 2dfeA1 ARG 48 HB2 -0.00 -0.07 0.13 -0.04 1.90 1.91 2dfeA1 ARG 48 HB3 0.00 0.07 0.06 -0.04 1.80 1.89 2dfeA1 ARG 48 HG2 0.01 0.04 0.06 -0.04 1.67 1.73 2dfeA1 ARG 48 HG3 0.00 0.01 0.08 -0.04 1.67 1.71 2dfeA1 ARG 48 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 2dfeA1 ARG 48 HD3 0.00 0.06 0.02 -0.04 3.22 3.26 2dfeA1 ARG 49 H 0.00 0.43 -0.33 -0.55 8.46 8.01 2dfeA1 ARG 49 HA 0.03 0.06 0.45 -0.75 4.34 4.13 2dfeA1 ARG 49 HB2 0.01 0.13 -0.07 -0.04 1.90 1.93 2dfeA1 ARG 49 HB3 0.01 0.07 -0.01 -0.04 1.80 1.82 2dfeA1 ARG 49 HG2 0.06 -0.06 -0.02 -0.04 1.67 1.61 2dfeA1 ARG 49 HG3 0.03 0.04 -0.02 -0.04 1.67 1.68 2dfeA1 ARG 49 HD2 0.04 -0.05 -0.09 -0.04 3.22 3.08 2dfeA1 ARG 49 HD3 0.03 -0.03 -0.08 -0.04 3.22 3.09 2dfeA1 GLU 50 H -0.01 0.39 -0.21 -0.55 8.60 8.22 2dfeA1 GLU 50 HA -0.09 0.01 0.37 -0.75 4.29 3.83 2dfeA1 GLU 50 HB2 -0.05 0.09 0.23 -0.04 2.09 2.32 2dfeA1 GLU 50 HB3 -0.04 0.09 0.09 -0.04 1.99 2.09 2dfeA1 GLU 50 HG2 -0.08 -0.02 -0.01 -0.04 2.34 2.19 2dfeA1 GLU 50 HG3 -0.15 -0.03 0.02 -0.04 2.34 2.14 2dfeA1 LYS 51 H 0.01 0.39 -0.23 -0.55 8.42 8.03 2dfeA1 LYS 51 HA 0.03 0.03 0.42 -0.75 4.32 4.05 2dfeA1 LYS 51 HB2 0.01 0.07 0.18 -0.04 1.87 2.09 2dfeA1 LYS 51 HB3 0.02 0.02 -0.05 -0.04 1.79 1.74 2dfeA1 LYS 51 HG2 0.00 0.00 0.03 -0.04 1.46 1.45 2dfeA1 LYS 51 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 2dfeA1 LYS 51 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2dfeA1 LYS 51 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 2dfeA1 LYS 51 HE2 0.02 -0.00 0.04 -0.04 2.99 3.00 2dfeA1 LYS 51 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2dfeA1 LEU 52 H 0.04 0.45 -0.15 -0.55 8.37 8.16 2dfeA1 LEU 52 HA 0.02 0.01 0.34 -0.75 4.35 3.97 2dfeA1 LEU 52 HB2 0.03 0.13 0.19 -0.04 1.64 1.95 2dfeA1 LEU 52 HB3 0.05 0.06 0.04 -0.04 1.64 1.75 2dfeA1 LEU 52 HG 0.01 0.06 0.03 -0.04 1.64 1.69 2dfeA1 LEU 52 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 2dfeA1 LEU 52 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 2dfeA1 PHE 53 H 0.17 0.58 -0.35 -0.55 8.34 8.19 2dfeA1 PHE 53 HA -0.05 -0.04 0.33 -0.75 4.62 4.10 2dfeA1 PHE 53 HB2 -0.03 0.04 0.05 -0.04 3.15 3.17 2dfeA1 PHE 53 HB3 -0.03 0.25 0.18 -0.04 3.06 3.41 2dfeA1 PHE 53 HD2 -0.05 0.06 -0.25 -0.04 7.28 7.00 2dfeA1 PHE 53 HE2 -0.05 0.07 -0.00 -0.04 7.38 7.35 2dfeA1 PHE 53 HZ -0.04 0.00 -0.05 -0.04 7.32 7.19 2dfeA1 ASN 54 H 0.21 0.50 -0.09 -0.55 8.53 8.61 2dfeA1 ASN 54 HA 0.16 -0.00 0.40 -0.75 4.76 4.56 2dfeA1 ASN 54 HB2 0.07 0.14 0.16 -0.04 2.88 3.22 2dfeA1 ASN 54 HB3 0.06 -0.05 0.02 -0.04 2.79 2.79 2dfeA1 ASN 54 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.89 2dfeA1 ASN 54 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.71 2dfeA1 GLU 55 H 0.04 0.43 -0.33 -0.55 8.60 8.19 2dfeA1 GLU 55 HA 0.00 0.03 0.47 -0.75 4.29 4.03 2dfeA1 GLU 55 HB2 0.00 0.15 0.14 -0.04 2.09 2.34 2dfeA1 GLU 55 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.90 2dfeA1 GLU 55 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.23 2dfeA1 GLU 55 HG3 0.02 0.28 -0.03 -0.04 2.34 2.58 2dfeA1 ILE 56 H -0.05 0.57 -0.09 -0.55 8.25 8.13 2dfeA1 ILE 56 HA -0.07 -0.02 0.34 -0.75 4.18 3.68 2dfeA1 ILE 56 HB -0.23 0.20 0.15 -0.04 1.89 1.97 2dfeA1 ILE 56 HG12 -0.06 -0.11 0.01 -0.04 1.49 1.30 2dfeA1 ILE 56 HG13 -0.05 0.33 0.11 -0.04 1.21 1.56 2dfeA1 ILE 56 HG23 -0.15 -0.03 -0.13 -0.04 0.93 0.57 2dfeA1 ILE 56 HD13 -0.07 -0.04 -0.06 -0.04 0.88 0.66 2dfeA1 LEU 57 H -0.16 0.40 -0.23 -0.55 8.37 7.84 2dfeA1 LEU 57 HA -0.21 -0.02 0.34 -0.75 4.35 3.71 2dfeA1 LEU 57 HB2 -0.06 0.14 0.06 -0.04 1.64 1.73 2dfeA1 LEU 57 HB3 -0.07 -0.02 0.03 -0.04 1.64 1.54 2dfeA1 LEU 57 HG -0.35 0.19 0.02 -0.04 1.64 1.45 2dfeA1 LEU 57 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 2dfeA1 LEU 57 HD23 -0.91 -0.03 -0.07 -0.04 0.89 -0.16 2dfeA1 GLY 58 H -0.04 0.33 -0.49 -0.55 8.43 7.69 2dfeA1 GLY 58 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 2dfeA1 GLY 58 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2dfeA1 VAL 59 H -0.03 0.39 -0.32 -0.55 8.24 7.73 2dfeA1 VAL 59 HA -0.01 0.18 0.92 -0.75 4.13 4.46 2dfeA1 VAL 59 HB -0.01 -0.08 0.10 -0.04 2.12 2.10 2dfeA1 VAL 59 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 2dfeA1 VAL 59 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.83 2dfeA1 LEU 60 H -0.02 0.33 -0.12 -0.55 8.37 8.01 2dfeA1 LEU 60 HA -0.00 0.02 0.74 -0.75 4.35 4.35 2dfeA1 LEU 60 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 2dfeA1 LEU 60 HB3 0.04 0.04 0.18 -0.04 1.64 1.86 2dfeA1 LEU 60 HG -0.08 0.34 0.03 -0.04 1.64 1.89 2dfeA1 LEU 60 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.61 2dfeA1 LEU 60 HD23 -0.04 -0.06 -0.12 -0.04 0.89 0.63 2dfeA1 ASP 61 H 0.01 0.48 0.49 -0.55 8.40 8.84 2dfeA1 ASP 61 HA 0.01 0.11 0.61 -0.75 4.63 4.60 2dfeA1 ASP 61 HB2 -0.00 0.01 -0.01 -0.04 2.71 2.66 2dfeA1 ASP 61 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.63 2dfeA1 ASP 62 H 0.04 0.34 0.23 -0.55 8.40 8.46 2dfeA1 ASP 62 HA 0.01 0.13 0.45 -0.75 4.63 4.47 2dfeA1 ASP 62 HB2 -0.04 0.18 -0.19 -0.04 2.71 2.62 2dfeA1 ASP 62 HB3 -0.03 -0.03 -0.07 -0.04 2.70 2.53 2dfeA1 TYR 63 H -0.18 0.33 0.26 -0.55 8.29 8.15 2dfeA1 TYR 63 HA -0.05 0.20 0.73 -0.75 4.56 4.69 2dfeA1 TYR 63 HB2 -0.07 0.02 0.14 -0.04 3.06 3.11 2dfeA1 TYR 63 HB3 -0.07 0.02 -0.16 -0.04 2.98 2.73 2dfeA1 TYR 63 HD2 -0.05 -0.01 -0.29 -0.04 7.15 6.76 2dfeA1 TYR 63 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.72 2dfeA1 VAL 64 H 0.13 0.69 0.41 -0.55 8.24 8.93 2dfeA1 VAL 64 HA -0.09 0.13 0.82 -0.75 4.13 4.23 2dfeA1 VAL 64 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 2dfeA1 VAL 64 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.72 2dfeA1 VAL 64 HG23 -0.08 0.01 -0.25 -0.04 0.95 0.59 2dfeA1 ILE 65 H 0.05 0.28 0.15 -0.55 8.25 8.18 2dfeA1 ILE 65 HA 0.06 0.18 1.01 -0.75 4.18 4.68 2dfeA1 ILE 65 HB 0.14 0.01 0.09 -0.04 1.89 2.08 2dfeA1 ILE 65 HG12 0.09 -0.01 -0.15 -0.04 1.49 1.39 2dfeA1 ILE 65 HG13 0.31 -0.08 -0.42 -0.04 1.21 0.97 2dfeA1 ILE 65 HG23 0.09 -0.01 -0.23 -0.04 0.93 0.74 2dfeA1 ILE 65 HD13 0.17 0.01 -0.08 -0.04 0.88 0.94 2dfeA1 LEU 66 H 0.02 0.65 0.23 -0.55 8.37 8.72 2dfeA1 LEU 66 HA 0.02 0.19 1.01 -0.75 4.35 4.81 2dfeA1 LEU 66 HB2 -0.00 -0.01 0.22 -0.04 1.64 1.80 2dfeA1 LEU 66 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 2dfeA1 LEU 66 HG -0.01 -0.02 -0.18 -0.04 1.64 1.39 2dfeA1 LEU 66 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 2dfeA1 LEU 66 HD23 0.00 0.05 -0.08 -0.04 0.89 0.82 2dfeA1 GLU 67 H 0.03 0.23 0.09 -0.55 8.60 8.41 2dfeA1 GLU 67 HA 0.04 0.14 0.82 -0.75 4.29 4.54 2dfeA1 GLU 67 HB2 0.04 -0.02 -0.01 -0.04 2.09 2.06 2dfeA1 GLU 67 HB3 0.03 0.00 0.16 -0.04 1.99 2.15 2dfeA1 GLU 67 HG2 0.03 -0.01 -0.24 -0.04 2.34 2.08 2dfeA1 GLU 67 HG3 0.03 0.02 -0.15 -0.04 2.34 2.21 2dfeA1 LEU 68 H 0.07 0.85 0.34 -0.55 8.37 9.09 2dfeA1 LEU 68 HA 0.08 0.16 0.73 -0.75 4.35 4.56 2dfeA1 LEU 68 HB2 0.19 -0.05 0.20 -0.04 1.64 1.94 2dfeA1 LEU 68 HB3 0.22 0.00 -0.02 -0.04 1.64 1.80 2dfeA1 LEU 68 HG 0.08 0.08 -0.08 -0.04 1.64 1.69 2dfeA1 LEU 68 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.87 2dfeA1 LEU 68 HD23 0.03 0.00 -0.21 -0.04 0.89 0.67 2dfeA1 PRO 69 HA 0.03 0.12 0.40 -0.51 4.44 4.48 2dfeA1 PRO 69 HB2 0.03 -0.05 0.03 -0.04 2.28 2.25 2dfeA1 PRO 69 HB3 0.03 0.07 0.09 -0.04 2.02 2.18 2dfeA1 PRO 69 HG2 0.06 -0.10 0.04 -0.04 2.03 1.98 2dfeA1 PRO 69 HG3 0.04 0.08 0.07 -0.04 2.03 2.18 2dfeA1 PRO 69 HD2 0.07 0.05 0.27 -0.04 3.68 4.02 2dfeA1 PRO 69 HD3 0.05 0.34 0.27 -0.04 3.65 4.26 2dfeA1 PRO 70 HA -0.02 0.06 0.43 -0.51 4.44 4.41 2dfeA1 PRO 70 HB2 -0.03 0.13 -0.64 -0.04 2.28 1.70 2dfeA1 PRO 70 HB3 -0.05 0.22 -0.13 -0.04 2.02 2.02 2dfeA1 PRO 70 HG2 -0.00 0.09 0.01 -0.04 2.03 2.08 2dfeA1 PRO 70 HG3 -0.04 0.05 -0.03 -0.04 2.03 1.97 2dfeA1 PRO 70 HD2 0.01 0.05 0.14 -0.04 3.68 3.84 2dfeA1 PRO 70 HD3 -0.01 0.13 -0.21 -0.04 3.65 3.51 2dfeA1 ASP 71 H 0.02 0.15 -0.27 -0.55 8.40 7.75 2dfeA1 ASP 71 HA 0.03 0.08 0.34 -0.75 4.63 4.33 2dfeA1 ASP 71 HB2 0.04 -0.03 -0.01 -0.04 2.71 2.67 2dfeA1 ASP 71 HB3 0.04 0.00 -0.00 -0.04 2.70 2.70 2dfeA1 VAL 72 H 0.06 0.42 -0.52 -0.55 8.24 7.65 2dfeA1 VAL 72 HA 0.08 0.20 0.85 -0.75 4.13 4.51 2dfeA1 VAL 72 HB 0.14 0.07 -0.04 -0.04 2.12 2.25 2dfeA1 VAL 72 HG13 0.13 -0.02 0.06 -0.04 0.97 1.10 2dfeA1 VAL 72 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.82 2dfeA1 ILE 73 H 0.02 0.46 -0.13 -0.55 8.25 8.05 2dfeA1 ILE 73 HA -0.24 0.01 0.70 -0.75 4.18 3.90 2dfeA1 ILE 73 HB -0.12 0.03 0.23 -0.04 1.89 1.99 2dfeA1 ILE 73 HG12 0.10 -0.08 -0.12 -0.04 1.49 1.36 2dfeA1 ILE 73 HG13 0.05 0.18 -0.15 -0.04 1.21 1.25 2dfeA1 ILE 73 HG23 -0.54 -0.00 -0.12 -0.04 0.93 0.22 2dfeA1 ILE 73 HD13 -0.02 0.05 -0.07 -0.04 0.88 0.80 2dfeA1 GLY 74 H -0.23 -0.07 0.25 -0.55 8.43 7.83 2dfeA1 GLY 74 HA2 -0.12 0.03 0.26 -0.51 4.01 3.67 2dfeA1 GLY 74 HA3 -0.04 0.12 0.72 -0.51 4.01 4.30 2dfeA1 SER 75 H 0.24 -0.02 0.14 -0.55 8.46 8.27 2dfeA1 SER 75 HA 0.10 0.20 0.58 -0.75 4.49 4.61 2dfeA1 SER 75 HB2 0.31 -0.06 0.22 -0.04 3.95 4.37 2dfeA1 SER 75 HB3 0.13 0.03 0.13 -0.04 3.93 4.17 2dfeA1 ARG 76 H 0.07 0.62 -0.08 -0.55 8.46 8.51 2dfeA1 ARG 76 HA 0.07 0.11 0.46 -0.75 4.34 4.24 2dfeA1 ARG 76 HB2 0.08 -0.10 0.13 -0.04 1.90 1.98 2dfeA1 ARG 76 HB3 0.15 -0.16 -0.32 -0.04 1.80 1.43 2dfeA1 ARG 76 HG2 0.04 -0.00 -0.73 -0.04 1.67 0.93 2dfeA1 ARG 76 HG3 0.07 -0.02 -0.39 -0.04 1.67 1.28 2dfeA1 ARG 76 HD2 -0.00 -0.06 -0.29 -0.04 3.22 2.83 2dfeA1 ARG 76 HD3 0.05 -0.06 -0.60 -0.04 3.22 2.56 2dfeA1 GLU 77 H 0.05 0.13 0.05 -0.55 8.60 8.28 2dfeA1 GLU 77 HA 0.03 0.24 0.90 -0.75 4.29 4.70 2dfeA1 GLU 77 HB2 0.03 -0.06 0.25 -0.04 2.09 2.27 2dfeA1 GLU 77 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 2dfeA1 GLU 77 HG2 0.02 0.05 -0.00 -0.04 2.34 2.37 2dfeA1 GLU 77 HG3 0.03 0.08 -0.22 -0.04 2.34 2.19 2dfeA1 GLY 78 H 0.03 0.27 -0.08 -0.55 8.43 8.10 2dfeA1 GLY 78 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 2dfeA1 GLY 78 HA3 0.02 0.05 0.43 -0.51 4.01 4.01 2dfeA1 THR 79 H 0.03 0.41 0.35 -0.55 8.28 8.51 2dfeA1 THR 79 HA 0.02 0.06 0.41 -0.75 4.39 4.13 2dfeA1 THR 79 HB 0.03 -0.10 0.03 -0.04 4.32 4.23 2dfeA1 THR 79 HG23 0.02 0.03 0.10 -0.04 1.22 1.32 2dfeA1 LEU 80 H 0.02 0.21 0.10 -0.55 8.37 8.16 2dfeA1 LEU 80 HA 0.07 0.09 0.34 -0.75 4.35 4.09 2dfeA1 LEU 80 HB2 0.00 0.15 0.09 -0.04 1.64 1.85 2dfeA1 LEU 80 HB3 0.02 -0.04 0.07 -0.04 1.64 1.66 2dfeA1 LEU 80 HG 0.18 -0.15 0.09 -0.04 1.64 1.72 2dfeA1 LEU 80 HD13 -0.19 0.03 -0.06 -0.04 0.93 0.67 2dfeA1 LEU 80 HD23 0.01 0.04 -0.00 -0.04 0.89 0.90 2dfeA1 ASN 81 H 0.06 0.29 -0.95 -0.55 8.53 7.38 2dfeA1 ASN 81 HA 0.06 0.10 0.56 -0.75 4.76 4.72 2dfeA1 ASN 81 HB2 0.10 0.05 -0.03 -0.04 2.88 2.96 2dfeA1 ASN 81 HB3 0.05 -0.06 -0.03 -0.04 2.79 2.71 2dfeA1 ASN 81 HD21 0.04 0.07 0.02 -0.04 7.03 7.12 2dfeA1 ASN 81 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.71 2dfeA1 GLU 82 H 0.08 0.19 0.04 -0.55 8.60 8.36 2dfeA1 GLU 82 HA 0.05 0.10 0.38 -0.75 4.29 4.06 2dfeA1 GLU 82 HB2 0.09 -0.12 0.24 -0.04 2.09 2.25 2dfeA1 GLU 82 HB3 0.07 0.24 0.07 -0.04 1.99 2.33 2dfeA1 GLU 82 HG2 0.04 -0.08 0.08 -0.04 2.34 2.34 2dfeA1 GLU 82 HG3 0.04 -0.01 0.08 -0.04 2.34 2.42 2dfeA1 PHE 83 H 0.23 0.03 -0.29 -0.55 8.34 7.77 2dfeA1 PHE 83 HA 0.05 0.17 0.35 -0.75 4.62 4.43 2dfeA1 PHE 83 HB2 0.04 -0.05 -0.13 -0.04 3.15 2.96 2dfeA1 PHE 83 HB3 0.04 -0.01 -0.08 -0.04 3.06 2.97 2dfeA1 PHE 83 HD2 0.05 -0.05 -0.07 -0.04 7.28 7.18 2dfeA1 PHE 83 HE2 0.06 0.15 -0.09 -0.04 7.38 7.46 2dfeA1 PHE 83 HZ 0.05 0.08 -0.10 -0.04 7.32 7.30 2dfeA1 GLU 84 H 0.19 0.22 -0.41 -0.55 8.60 8.06 2dfeA1 GLU 84 HA 0.06 0.08 0.49 -0.75 4.29 4.17 2dfeA1 GLU 84 HB2 -0.02 0.05 0.14 -0.04 2.09 2.22 2dfeA1 GLU 84 HB3 -0.39 -0.03 -0.01 -0.04 1.99 1.52 2dfeA1 GLU 84 HG2 0.32 0.01 -0.05 -0.04 2.34 2.58 2dfeA1 GLU 84 HG3 0.26 0.12 0.03 -0.04 2.34 2.71 2dfeA1 VAL 85 H 0.07 0.65 -0.05 -0.55 8.24 8.35 2dfeA1 VAL 85 HA -0.09 0.00 0.38 -0.75 4.13 3.67 2dfeA1 VAL 85 HB -0.01 0.05 0.11 -0.04 2.12 2.23 2dfeA1 VAL 85 HG13 -0.13 -0.00 -0.27 -0.04 0.97 0.52 2dfeA1 VAL 85 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 2dfeA1 GLU 86 H -0.02 0.62 -0.14 -0.55 8.60 8.52 2dfeA1 GLU 86 HA -0.03 0.07 0.37 -0.75 4.29 3.94 2dfeA1 GLU 86 HB2 -0.02 0.05 0.12 -0.04 2.09 2.19 2dfeA1 GLU 86 HB3 -0.11 0.05 0.14 -0.04 1.99 2.02 2dfeA1 GLU 86 HG2 -0.05 -0.01 -0.14 -0.04 2.34 2.10 2dfeA1 GLU 86 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 2dfeA1 ASN 87 H -0.15 0.47 -0.12 -0.55 8.53 8.18 2dfeA1 ASN 87 HA -0.06 0.07 0.48 -0.75 4.76 4.50 2dfeA1 ASN 87 HB2 -0.23 0.05 0.11 -0.04 2.88 2.77 2dfeA1 ASN 87 HB3 -0.10 -0.04 -0.02 -0.04 2.79 2.59 2dfeA1 ASN 87 HD21 -1.02 -0.04 0.01 -0.04 7.03 5.94 2dfeA1 ASN 87 HD22 -1.86 0.12 0.02 -0.04 7.74 5.97 2dfeA1 PHE 88 H 0.32 0.71 -0.12 -0.55 8.34 8.70 2dfeA1 PHE 88 HA 0.03 -0.02 0.37 -0.75 4.62 4.25 2dfeA1 PHE 88 HB2 0.06 0.20 0.17 -0.04 3.15 3.55 2dfeA1 PHE 88 HB3 0.04 -0.04 -0.11 -0.04 3.06 2.92 2dfeA1 PHE 88 HD2 0.14 0.01 -0.04 -0.04 7.28 7.36 2dfeA1 PHE 88 HE2 0.13 -0.05 -0.06 -0.04 7.38 7.36 2dfeA1 PHE 88 HZ 0.06 -0.14 -0.10 -0.04 7.32 7.10 2dfeA1 ALA 89 H 0.09 0.50 -0.28 -0.55 8.40 8.17 2dfeA1 ALA 89 HA 0.02 -0.01 0.32 -0.75 4.34 3.92 2dfeA1 ALA 89 HB3 -0.04 0.08 0.03 -0.04 1.41 1.44 2dfeA1 LYS 90 H 0.02 0.30 -0.28 -0.55 8.42 7.90 2dfeA1 LYS 90 HA 0.01 0.04 0.34 -0.75 4.32 3.97 2dfeA1 LYS 90 HB2 -0.01 0.08 0.12 -0.04 1.87 2.00 2dfeA1 LYS 90 HB3 -0.01 0.09 0.17 -0.04 1.79 2.00 2dfeA1 LYS 90 HG2 -0.00 -0.00 -0.25 -0.04 1.46 1.16 2dfeA1 LYS 90 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.39 2dfeA1 LYS 90 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 2dfeA1 LYS 90 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2dfeA1 LYS 90 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 2dfeA1 LYS 90 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 2dfeA1 ALA 91 H 0.00 0.57 -0.17 -0.55 8.40 8.25 2dfeA1 ALA 91 HA -0.01 0.00 0.31 -0.75 4.34 3.89 2dfeA1 ALA 91 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.31 2dfeA1 LEU 92 H 0.04 0.54 -0.19 -0.55 8.37 8.22 2dfeA1 LEU 92 HA 0.08 -0.03 0.34 -0.75 4.35 3.98 2dfeA1 LEU 92 HB2 0.11 0.11 0.07 -0.04 1.64 1.89 2dfeA1 LEU 92 HB3 0.31 -0.04 -0.08 -0.04 1.64 1.79 2dfeA1 LEU 92 HG 0.04 0.10 -0.01 -0.04 1.64 1.74 2dfeA1 LEU 92 HD13 0.08 -0.03 -0.22 -0.04 0.93 0.71 2dfeA1 LEU 92 HD23 0.08 -0.03 -0.13 -0.04 0.89 0.77 2dfeA1 ASN 93 H 0.10 0.74 -0.17 -0.55 8.53 8.65 2dfeA1 ASN 93 HA 0.34 -0.02 0.43 -0.75 4.76 4.76 2dfeA1 ASN 93 HB2 0.06 0.13 0.11 -0.04 2.88 3.14 2dfeA1 ASN 93 HB3 0.08 -0.07 0.08 -0.04 2.79 2.84 2dfeA1 ASN 93 HD21 -0.03 0.35 0.14 -0.04 7.03 7.45 2dfeA1 ASN 93 HD22 0.01 -0.06 -0.16 -0.04 7.74 7.50 2dfeA1 SER 94 H 0.03 0.31 -0.64 -0.55 8.46 7.60 2dfeA1 SER 94 HA -0.01 0.08 0.61 -0.75 4.49 4.42 2dfeA1 SER 94 HB2 -0.01 0.13 0.06 -0.04 3.95 4.09 2dfeA1 SER 94 HB3 -0.03 -0.12 0.07 -0.04 3.93 3.81 2dfeA1 LEU 95 H -0.03 0.34 -0.35 -0.55 8.37 7.78 2dfeA1 LEU 95 HA -0.08 -0.02 0.39 -0.75 4.35 3.89 2dfeA1 LEU 95 HB2 -0.14 0.16 -0.09 -0.04 1.64 1.53 2dfeA1 LEU 95 HB3 -0.10 -0.11 -0.15 -0.04 1.64 1.24 2dfeA1 LEU 95 HG -0.02 0.15 -0.02 -0.04 1.64 1.71 2dfeA1 LEU 95 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.74 2dfeA1 LEU 95 HD23 -0.03 -0.02 -0.25 -0.04 0.89 0.55 2dfeA1 LYS 96 H -0.09 0.04 0.13 -0.55 8.42 7.94 2dfeA1 LYS 96 HA -0.08 0.18 0.55 -0.75 4.32 4.21 2dfeA1 LYS 96 HB2 -0.07 -0.04 0.09 -0.04 1.87 1.81 2dfeA1 LYS 96 HB3 -0.06 -0.01 0.05 -0.04 1.79 1.72 2dfeA1 LYS 96 HG2 -0.06 0.03 0.02 -0.04 1.46 1.41 2dfeA1 LYS 96 HG3 -0.08 0.04 0.07 -0.04 1.46 1.46 2dfeA1 LYS 96 HD2 -0.08 -0.01 0.08 -0.04 1.69 1.64 2dfeA1 LYS 96 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.60 2dfeA1 LYS 96 HE2 -0.06 -0.00 0.03 -0.04 2.99 2.92 2dfeA1 LYS 96 HE3 -0.09 0.04 0.06 -0.04 2.99 2.96 2dfeA1 VAL 97 H -0.09 0.02 -0.09 -0.55 8.24 7.53 2dfeA1 VAL 97 HA -0.09 0.16 0.76 -0.75 4.13 4.20 2dfeA1 VAL 97 HB -0.06 -0.07 -0.01 -0.04 2.12 1.94 2dfeA1 VAL 97 HG13 -0.05 -0.01 -0.28 -0.04 0.97 0.59 2dfeA1 VAL 97 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.76 2dfeA1 LYS 98 H -0.17 0.17 -0.02 -0.55 8.42 7.85 2dfeA1 LYS 98 HA -0.45 0.16 0.38 -0.75 4.32 3.66 2dfeA1 LYS 98 HB2 -0.21 -0.09 0.07 -0.04 1.87 1.60 2dfeA1 LYS 98 HB3 -0.54 0.10 -0.06 -0.04 1.79 1.25 2dfeA1 LYS 98 HG2 -0.26 0.03 -0.09 -0.04 1.46 1.10 2dfeA1 LYS 98 HG3 -0.34 -0.04 -0.05 -0.04 1.46 0.99 2dfeA1 LYS 98 HD2 -1.87 -0.04 -0.12 -0.04 1.69 -0.39 2dfeA1 LYS 98 HD3 -0.60 -0.03 -0.35 -0.04 1.68 0.67 2dfeA1 LYS 98 HE2 -0.21 0.07 -0.12 -0.04 2.99 2.69 2dfeA1 LYS 98 HE3 -0.22 -0.10 -0.09 -0.04 2.99 2.54 2dfeA1 PRO 99 HA -0.02 0.01 0.53 -0.51 4.44 4.45 2dfeA1 PRO 99 HB2 0.03 0.05 -0.08 -0.04 2.28 2.24 2dfeA1 PRO 99 HB3 0.00 -0.04 -0.19 -0.04 2.02 1.76 2dfeA1 PRO 99 HG2 0.19 0.02 -0.16 -0.04 2.03 2.03 2dfeA1 PRO 99 HG3 0.07 -0.01 -0.08 -0.04 2.03 1.96 2dfeA1 PRO 99 HD2 -0.38 0.11 0.10 -0.04 3.68 3.47 2dfeA1 PRO 99 HD3 -0.12 0.25 0.11 -0.04 3.65 3.84 2dfeA1 ASP 100 H 0.01 0.59 0.43 -0.55 8.40 8.88 2dfeA1 ASP 100 HA 0.04 0.26 0.83 -0.75 4.63 5.01 2dfeA1 ASP 100 HB2 0.01 -0.06 0.13 -0.04 2.71 2.75 2dfeA1 ASP 100 HB3 0.01 -0.02 0.12 -0.04 2.70 2.76 2dfeA1 VAL 101 H 0.00 0.31 0.29 -0.55 8.24 8.30 2dfeA1 VAL 101 HA -0.11 0.22 0.91 -0.75 4.13 4.40 2dfeA1 VAL 101 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 2dfeA1 VAL 101 HG13 -0.40 -0.01 -0.15 -0.04 0.97 0.37 2dfeA1 VAL 101 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 2dfeA1 ILE 102 H -0.22 0.63 0.22 -0.55 8.25 8.33 2dfeA1 ILE 102 HA -0.05 0.18 1.07 -0.75 4.18 4.63 2dfeA1 ILE 102 HB -0.07 0.00 0.06 -0.04 1.89 1.84 2dfeA1 ILE 102 HG12 0.07 0.01 -0.20 -0.04 1.49 1.34 2dfeA1 ILE 102 HG13 0.04 -0.09 -0.56 -0.04 1.21 0.56 2dfeA1 ILE 102 HG23 0.03 -0.02 -0.33 -0.04 0.93 0.58 2dfeA1 ILE 102 HD13 0.14 0.03 -0.23 -0.04 0.88 0.78 2dfeA1 TYR 103 H 0.06 0.80 0.40 -0.55 8.29 9.00 2dfeA1 TYR 103 HA -0.26 0.24 0.99 -0.75 4.56 4.79 2dfeA1 TYR 103 HB2 -0.20 -0.05 0.20 -0.04 3.06 2.97 2dfeA1 TYR 103 HB3 -0.67 -0.04 0.08 -0.04 2.98 2.30 2dfeA1 TYR 103 HD2 -0.95 0.08 0.00 -0.04 7.15 6.24 2dfeA1 TYR 103 HE2 -0.14 0.01 -0.06 -0.04 6.85 6.62 2dfeA1 ALA 104 H 0.06 0.80 0.44 -0.55 8.40 9.15 2dfeA1 ALA 104 HA 0.23 0.20 1.03 -0.75 4.34 5.05 2dfeA1 ALA 104 HB3 0.37 0.02 -0.16 -0.04 1.41 1.59 2dfeA1 ASP 105 H 0.32 0.45 0.31 -0.55 8.40 8.94 2dfeA1 ASP 105 HA 0.15 0.16 0.72 -0.75 4.63 4.92 2dfeA1 ASP 105 HB2 0.17 -0.03 0.20 -0.04 2.71 3.00 2dfeA1 ASP 105 HB3 0.25 0.05 0.26 -0.04 2.70 3.21 2dfeA1 ALA 106 H 0.00 0.62 0.09 -0.55 8.40 8.57 2dfeA1 ALA 106 HA -0.95 0.16 0.90 -0.75 4.34 3.69 2dfeA1 ALA 106 HB3 -0.14 -0.00 -0.17 -0.04 1.41 1.05 2dfeA1 ALA 107 H -0.51 0.20 0.05 -0.55 8.40 7.59 2dfeA1 ALA 107 HA -0.06 0.09 0.48 -0.75 4.34 4.10 2dfeA1 ALA 107 HB3 -0.11 0.01 -0.00 -0.04 1.41 1.27 2dfeA1 ASP 108 H -0.23 0.01 -0.14 -0.55 8.40 7.50 2dfeA1 ASP 108 HA -0.00 0.05 0.39 -0.75 4.63 4.31 2dfeA1 ASP 108 HB2 0.02 0.01 0.02 -0.04 2.71 2.71 2dfeA1 ASP 108 HB3 0.02 0.03 -0.04 -0.04 2.70 2.66 2dfeA1 VAL 109 H 0.03 0.14 0.14 -0.55 8.24 8.00 2dfeA1 VAL 109 HA 0.14 0.13 0.32 -0.75 4.13 3.97 2dfeA1 VAL 109 HB 0.05 0.04 0.08 -0.04 2.12 2.24 2dfeA1 VAL 109 HG13 -0.03 0.02 0.09 -0.04 0.97 1.00 2dfeA1 VAL 109 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 2dfeA1 ASP 110 H 0.08 0.01 -0.47 -0.55 8.40 7.47 2dfeA1 ASP 110 HA 0.05 0.19 0.76 -0.75 4.63 4.88 2dfeA1 ASP 110 HB2 0.04 0.09 0.02 -0.04 2.71 2.82 2dfeA1 ASP 110 HB3 0.05 -0.03 0.13 -0.04 2.70 2.81 2dfeA1 GLU 111 H -0.04 0.36 0.01 -0.55 8.60 8.39 2dfeA1 GLU 111 HA 0.01 0.04 0.22 -0.75 4.29 3.80 2dfeA1 GLU 111 HB2 -0.06 -0.03 0.12 -0.04 2.09 2.08 2dfeA1 GLU 111 HB3 -0.07 0.21 -0.08 -0.04 1.99 2.01 2dfeA1 GLU 111 HG2 -0.74 0.01 -0.04 -0.04 2.34 1.53 2dfeA1 GLU 111 HG3 -0.35 0.10 0.11 -0.04 2.34 2.16 2dfeA1 GLU 112 H 0.01 0.12 -0.11 -0.55 8.60 8.08 2dfeA1 GLU 112 HA 0.02 0.11 0.39 -0.75 4.29 4.05 2dfeA1 GLU 112 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 2dfeA1 GLU 112 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 2dfeA1 GLU 112 HG2 -0.00 0.01 -0.14 -0.04 2.34 2.16 2dfeA1 GLU 112 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 2dfeA1 ARG 113 H 0.04 0.09 -0.27 -0.55 8.46 7.77 2dfeA1 ARG 113 HA 0.00 0.09 0.42 -0.75 4.34 4.09 2dfeA1 ARG 113 HB2 0.03 -0.01 0.08 -0.04 1.90 1.96 2dfeA1 ARG 113 HB3 0.06 0.08 0.10 -0.04 1.80 1.99 2dfeA1 ARG 113 HG2 0.03 -0.01 -0.18 -0.04 1.67 1.48 2dfeA1 ARG 113 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 2dfeA1 ARG 113 HD2 0.02 0.04 -0.02 -0.04 3.22 3.21 2dfeA1 ARG 113 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 2dfeA1 PHE 114 H 0.17 0.43 -0.16 -0.55 8.34 8.22 2dfeA1 PHE 114 HA -0.05 -0.00 0.32 -0.75 4.62 4.13 2dfeA1 PHE 114 HB2 -0.04 -0.09 0.04 -0.04 3.15 3.02 2dfeA1 PHE 114 HB3 -0.04 0.18 0.09 -0.04 3.06 3.25 2dfeA1 PHE 114 HD2 -0.08 -0.02 -0.13 -0.04 7.28 7.01 2dfeA1 PHE 114 HE2 -0.20 0.00 -0.21 -0.04 7.38 6.93 2dfeA1 PHE 114 HZ -1.03 0.07 -0.12 -0.04 7.32 6.20 2dfeA1 ALA 115 H 0.07 0.52 -0.14 -0.55 8.40 8.31 2dfeA1 ALA 115 HA -0.20 0.02 0.34 -0.75 4.34 3.75 2dfeA1 ALA 115 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 2dfeA1 ARG 116 H -0.06 0.47 -0.15 -0.55 8.46 8.16 2dfeA1 ARG 116 HA -0.09 0.05 0.46 -0.75 4.34 4.01 2dfeA1 ARG 116 HB2 -0.04 0.04 0.15 -0.04 1.90 2.01 2dfeA1 ARG 116 HB3 -0.05 0.03 0.20 -0.04 1.80 1.94 2dfeA1 ARG 116 HG2 -0.05 0.01 -0.12 -0.04 1.67 1.47 2dfeA1 ARG 116 HG3 -0.05 0.00 0.05 -0.04 1.67 1.63 2dfeA1 ARG 116 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.14 2dfeA1 ARG 116 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.14 2dfeA1 GLU 117 H -0.11 0.70 0.04 -0.55 8.60 8.68 2dfeA1 GLU 117 HA -0.09 0.03 0.37 -0.75 4.29 3.84 2dfeA1 GLU 117 HB2 -0.12 0.05 0.10 -0.04 2.09 2.07 2dfeA1 GLU 117 HB3 -0.11 -0.02 -0.07 -0.04 1.99 1.75 2dfeA1 GLU 117 HG2 -0.04 0.00 0.03 -0.04 2.34 2.29 2dfeA1 GLU 117 HG3 -0.02 -0.09 -0.04 -0.04 2.34 2.15 2dfeA1 LEU 118 H -0.36 0.51 -0.26 -0.55 8.37 7.71 2dfeA1 LEU 118 HA -0.24 0.05 0.41 -0.75 4.35 3.81 2dfeA1 LEU 118 HB2 -0.80 -0.05 0.06 -0.04 1.64 0.81 2dfeA1 LEU 118 HB3 -0.40 0.07 0.10 -0.04 1.64 1.36 2dfeA1 LEU 118 HG -0.15 0.05 -0.32 -0.04 1.64 1.18 2dfeA1 LEU 118 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 2dfeA1 LEU 118 HD23 -0.05 -0.03 -0.17 -0.04 0.89 0.61 2dfeA1 GLY 119 H -0.19 0.51 -0.12 -0.55 8.43 8.09 2dfeA1 GLY 119 HA2 -0.19 0.02 0.36 -0.51 4.01 3.69 2dfeA1 GLY 119 HA3 -0.14 0.03 0.36 -0.51 4.01 3.75 2dfeA1 GLU 120 H -0.12 0.40 -0.23 -0.55 8.60 8.10 2dfeA1 GLU 120 HA -0.10 0.07 0.47 -0.75 4.29 3.98 2dfeA1 GLU 120 HB2 -0.06 -0.06 0.12 -0.04 2.09 2.04 2dfeA1 GLU 120 HB3 -0.08 -0.00 0.09 -0.04 1.99 1.96 2dfeA1 GLU 120 HG2 -0.08 0.11 0.06 -0.04 2.34 2.39 2dfeA1 GLU 120 HG3 -0.07 0.06 -0.37 -0.04 2.34 1.91 2dfeA1 ARG 121 H -0.13 0.41 -0.52 -0.55 8.46 7.66 2dfeA1 ARG 121 HA -0.08 0.12 0.77 -0.75 4.34 4.40 2dfeA1 ARG 121 HB2 -0.10 0.11 0.11 -0.04 1.90 1.97 2dfeA1 ARG 121 HB3 -0.06 -0.08 0.14 -0.04 1.80 1.75 2dfeA1 ARG 121 HG2 -0.06 -0.03 -0.09 -0.04 1.67 1.45 2dfeA1 ARG 121 HG3 -0.09 0.26 -0.01 -0.04 1.67 1.79 2dfeA1 ARG 121 HD2 -0.06 0.02 -0.18 -0.04 3.22 2.96 2dfeA1 ARG 121 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.08 2dfeA1 LEU 122 H -0.20 0.36 -0.28 -0.55 8.37 7.71 2dfeA1 LEU 122 HA -0.24 0.06 0.66 -0.75 4.35 4.09 2dfeA1 LEU 122 HB2 -0.49 0.24 0.17 -0.04 1.64 1.52 2dfeA1 LEU 122 HB3 -1.25 -0.12 0.05 -0.04 1.64 0.28 2dfeA1 LEU 122 HG -0.27 0.19 0.04 -0.04 1.64 1.56 2dfeA1 LEU 122 HD13 -0.37 -0.02 -0.06 -0.04 0.93 0.44 2dfeA1 LEU 122 HD23 -0.27 -0.03 -0.15 -0.04 0.89 0.40 2dfeA1 ASN 123 H -0.04 0.16 0.12 -0.55 8.53 8.22 2dfeA1 ASN 123 HA -0.01 0.15 0.61 -0.75 4.76 4.75 2dfeA1 ASN 123 HB2 0.18 0.04 0.07 -0.04 2.88 3.12 2dfeA1 ASN 123 HB3 0.07 -0.04 0.17 -0.04 2.79 2.94 2dfeA1 ASN 123 HD21 0.03 -0.02 0.00 -0.04 7.03 7.01 2dfeA1 ASN 123 HD22 0.08 0.08 0.05 -0.04 7.74 7.90 2dfeA1 PHE 124 H -0.42 0.15 -0.44 -0.55 8.34 7.08 2dfeA1 PHE 124 HA -0.02 0.11 0.64 -0.75 4.62 4.59 2dfeA1 PHE 124 HB2 -0.02 0.01 0.04 -0.04 3.15 3.14 2dfeA1 PHE 124 HB3 -0.02 0.06 -0.15 -0.04 3.06 2.91 2dfeA1 PHE 124 HD2 -0.03 0.07 -0.29 -0.04 7.28 6.99 2dfeA1 PHE 124 HE2 -0.03 0.01 -0.28 -0.04 7.38 7.04 2dfeA1 PHE 124 HZ -0.03 -0.05 -0.20 -0.04 7.32 7.00 2dfeA1 GLU 125 H 0.14 0.12 0.11 -0.55 8.60 8.43 2dfeA1 GLU 125 HA -0.08 0.23 0.93 -0.75 4.29 4.61 2dfeA1 GLU 125 HB2 -0.00 -0.00 0.02 -0.04 2.09 2.06 2dfeA1 GLU 125 HB3 0.03 -0.03 0.07 -0.04 1.99 2.03 2dfeA1 GLU 125 HG2 -0.01 -0.00 -0.18 -0.04 2.34 2.11 2dfeA1 GLU 125 HG3 -0.04 0.03 0.04 -0.04 2.34 2.34 2dfeA1 ALA 126 H -0.07 0.30 0.19 -0.55 8.40 8.27 2dfeA1 ALA 126 HA 0.02 0.10 0.52 -0.75 4.34 4.23 2dfeA1 ALA 126 HB3 0.10 0.06 -0.28 -0.04 1.41 1.25 2dfeA1 GLU 127 H -0.05 0.46 0.33 -0.55 8.60 8.80 2dfeA1 GLU 127 HA -0.07 0.08 0.66 -0.75 4.29 4.20 2dfeA1 GLU 127 HB2 -0.05 0.02 0.14 -0.04 2.09 2.15 2dfeA1 GLU 127 HB3 -0.10 -0.04 0.17 -0.04 1.99 1.98 2dfeA1 GLU 127 HG2 -0.08 -0.04 -0.04 -0.04 2.34 2.15 2dfeA1 GLU 127 HG3 -0.11 0.05 -0.17 -0.04 2.34 2.06 2dfeA1 VAL 128 H -0.10 0.18 0.20 -0.55 8.24 7.97 2dfeA1 VAL 128 HA -0.16 0.28 1.08 -0.75 4.13 4.57 2dfeA1 VAL 128 HB -0.11 -0.00 0.12 -0.04 2.12 2.08 2dfeA1 VAL 128 HG13 -0.08 -0.03 -0.16 -0.04 0.97 0.66 2dfeA1 VAL 128 HG23 -0.12 0.04 -0.19 -0.04 0.95 0.64 2dfeA1 VAL 129 H -0.25 0.83 0.30 -0.55 8.24 8.57 2dfeA1 VAL 129 HA -0.06 0.14 0.97 -0.75 4.13 4.42 2dfeA1 VAL 129 HB -0.57 -0.05 0.18 -0.04 2.12 1.64 2dfeA1 VAL 129 HG13 0.09 -0.00 -0.08 -0.04 0.97 0.94 2dfeA1 VAL 129 HG23 -0.28 0.01 -0.20 -0.04 0.95 0.45 2dfeA1 ALA 130 H 0.05 0.19 0.08 -0.55 8.40 8.17 2dfeA1 ALA 130 HA 0.17 0.44 1.02 -0.75 4.34 5.22 2dfeA1 ALA 130 HB3 0.28 -0.00 -0.08 -0.04 1.41 1.57 2dfeA1 LYS 131 H 0.16 0.58 0.40 -0.55 8.42 9.00 2dfeA1 LYS 131 HA -0.05 0.09 0.78 -0.75 4.32 4.39 2dfeA1 LYS 131 HB2 0.47 -0.04 -0.13 -0.04 1.87 2.14 2dfeA1 LYS 131 HB3 0.12 0.14 -0.13 -0.04 1.79 1.88 2dfeA1 LYS 131 HG2 0.15 0.16 -0.05 -0.04 1.46 1.69 2dfeA1 LYS 131 HG3 0.24 -0.01 -0.09 -0.04 1.46 1.56 2dfeA1 LYS 131 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 2dfeA1 LYS 131 HD3 -0.03 -0.12 0.14 -0.04 1.68 1.64 2dfeA1 LYS 131 HE2 0.02 0.00 0.07 -0.04 2.99 3.04 2dfeA1 LYS 131 HE3 0.04 0.01 0.01 -0.04 2.99 3.02 2dfeA1 HIS 132 H -0.18 0.16 0.16 -0.55 8.41 8.00 2dfeA1 HIS 132 HA -0.01 0.22 0.55 -0.75 4.63 4.63 2dfeA1 HIS 132 HB2 0.00 0.01 0.10 -0.04 3.26 3.33 2dfeA1 HIS 132 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 2dfeA1 HIS 132 HD2 0.00 -0.00 0.06 -0.04 6.97 6.99 2dfeA1 HIS 132 HE1 -0.03 0.29 -0.15 -0.04 7.75 7.82 2dfeA1 LYS 133 H 0.09 0.15 0.17 -0.55 8.42 8.27 2dfeA1 LYS 133 HA 0.06 -0.03 0.40 -0.75 4.32 4.00 2dfeA1 LYS 133 HB2 0.03 -0.02 0.15 -0.04 1.87 1.99 2dfeA1 LYS 133 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 2dfeA1 LYS 133 HG2 0.07 -0.05 -0.73 -0.04 1.46 0.71 2dfeA1 LYS 133 HG3 0.02 0.03 0.07 -0.04 1.46 1.54 2dfeA1 LYS 133 HD2 0.01 0.04 -0.05 -0.04 1.69 1.65 2dfeA1 LYS 133 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2dfeA1 LYS 133 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 2dfeA1 LYS 133 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.89 2dfeA1 ALA 134 H 0.12 0.12 -0.04 -0.55 8.40 8.05 2dfeA1 ALA 134 HA 0.07 0.19 0.44 -0.75 4.34 4.28 2dfeA1 ALA 134 HB3 0.39 0.03 -0.05 -0.04 1.41 1.74 2dfeA1 ASP 135 H 0.07 0.07 -0.34 -0.55 8.40 7.65 2dfeA1 ASP 135 HA 0.08 0.11 0.29 -0.75 4.63 4.35 2dfeA1 ASP 135 HB2 0.04 0.05 0.04 -0.04 2.71 2.80 2dfeA1 ASP 135 HB3 0.07 -0.02 -0.03 -0.04 2.70 2.67 2dfeA1 ASP 136 H 0.01 0.20 -0.45 -0.55 8.40 7.61 2dfeA1 ASP 136 HA -0.02 0.23 0.70 -0.75 4.63 4.79 2dfeA1 ASP 136 HB2 -0.02 0.12 0.05 -0.04 2.71 2.82 2dfeA1 ASP 136 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72 2dfeA1 ILE 137 H -0.09 0.01 -0.34 -0.55 8.25 7.28 2dfeA1 ILE 137 HA -0.20 0.25 0.93 -0.75 4.18 4.40 2dfeA1 ILE 137 HB -0.62 -0.08 0.11 -0.04 1.89 1.26 2dfeA1 ILE 137 HG12 -0.18 0.03 -0.08 -0.04 1.49 1.23 2dfeA1 ILE 137 HG13 -0.13 -0.04 -0.17 -0.04 1.21 0.83 2dfeA1 ILE 137 HG23 -0.72 -0.01 -0.12 -0.04 0.93 0.05 2dfeA1 ILE 137 HD13 -0.13 -0.01 -0.06 -0.04 0.88 0.65 2dfeA1 PHE 138 H -0.08 0.51 0.16 -0.55 8.34 8.37 2dfeA1 PHE 138 HA -0.12 0.27 0.86 -0.75 4.62 4.88 2dfeA1 PHE 138 HB2 -0.01 -0.03 0.14 -0.04 3.15 3.20 2dfeA1 PHE 138 HB3 -0.22 -0.06 0.03 -0.04 3.06 2.76 2dfeA1 PHE 138 HD2 -0.13 -0.00 -0.00 -0.04 7.28 7.10 2dfeA1 PHE 138 HE2 0.08 0.01 -0.09 -0.04 7.38 7.34 2dfeA1 PHE 138 HZ 0.15 0.02 -0.09 -0.04 7.32 7.35 2dfeA1 PRO 139 HA 0.01 0.08 0.31 -0.51 4.44 4.33 2dfeA1 PRO 139 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 2dfeA1 PRO 139 HB3 -0.01 0.01 -0.06 -0.04 2.02 1.93 2dfeA1 PRO 139 HG2 -0.02 0.08 0.04 -0.04 2.03 2.09 2dfeA1 PRO 139 HG3 -0.02 0.08 -0.01 -0.04 2.03 2.04 2dfeA1 PRO 139 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2dfeA1 PRO 139 HD3 -0.02 0.46 0.25 -0.04 3.65 4.31 2dfeA1 VAL 140 H -0.01 0.18 -0.17 -0.55 8.24 7.69 2dfeA1 VAL 140 HA 0.00 0.12 0.31 -0.75 4.13 3.81 2dfeA1 VAL 140 HB -0.01 0.04 -0.02 -0.04 2.12 2.09 2dfeA1 VAL 140 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 2dfeA1 VAL 140 HG23 0.04 0.01 -0.25 -0.04 0.95 0.71 2dfeA1 VAL 141 H 0.11 0.14 -0.43 -0.55 8.24 7.51 2dfeA1 VAL 141 HA 0.08 0.02 0.32 -0.75 4.13 3.80 2dfeA1 VAL 141 HB 0.21 0.32 -0.08 -0.04 2.12 2.53 2dfeA1 VAL 141 HG13 0.14 -0.04 -0.34 -0.04 0.97 0.69 2dfeA1 VAL 141 HG23 0.21 0.00 -0.14 -0.04 0.95 0.99 2dfeA1 SER 142 H 0.06 0.45 -0.21 -0.55 8.46 8.21 2dfeA1 SER 142 HA 0.03 -0.05 0.44 -0.75 4.49 4.16 2dfeA1 SER 142 HB2 0.02 0.29 0.05 -0.04 3.95 4.28 2dfeA1 SER 142 HB3 0.01 0.04 0.02 -0.04 3.93 3.96 2dfeA1 ALA 143 H 0.00 0.58 -0.19 -0.55 8.40 8.25 2dfeA1 ALA 143 HA -0.04 0.04 0.32 -0.75 4.34 3.90 2dfeA1 ALA 143 HB3 -0.04 0.05 0.03 -0.04 1.41 1.41 2dfeA1 ALA 144 H -0.01 0.34 -0.39 -0.55 8.40 7.80 2dfeA1 ALA 144 HA -0.06 0.03 0.31 -0.75 4.34 3.86 2dfeA1 ALA 144 HB3 -0.01 0.09 -0.07 -0.04 1.41 1.38 2dfeA1 SER 145 H 0.02 0.52 -0.22 -0.55 8.46 8.23 2dfeA1 SER 145 HA 0.03 -0.02 0.37 -0.75 4.49 4.11 2dfeA1 SER 145 HB2 0.04 -0.07 0.13 -0.04 3.95 4.01 2dfeA1 SER 145 HB3 0.03 0.22 0.17 -0.04 3.93 4.31 2dfeA1 ILE 146 H -0.00 0.55 -0.35 -0.55 8.25 7.90 2dfeA1 ILE 146 HA 0.05 -0.02 0.42 -0.75 4.18 3.87 2dfeA1 ILE 146 HB -0.03 0.22 0.10 -0.04 1.89 2.14 2dfeA1 ILE 146 HG12 0.03 -0.07 -0.05 -0.04 1.49 1.35 2dfeA1 ILE 146 HG13 0.01 0.17 -0.01 -0.04 1.21 1.34 2dfeA1 ILE 146 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.78 2dfeA1 ILE 146 HD13 0.00 0.01 -0.07 -0.04 0.88 0.79 2dfeA1 LEU 147 H -0.06 0.42 -0.13 -0.55 8.37 8.06 2dfeA1 LEU 147 HA 0.07 0.04 0.40 -0.75 4.35 4.11 2dfeA1 LEU 147 HB2 -0.10 0.06 0.03 -0.04 1.64 1.58 2dfeA1 LEU 147 HB3 -0.19 -0.03 -0.02 -0.04 1.64 1.36 2dfeA1 LEU 147 HG -0.27 0.15 -0.02 -0.04 1.64 1.46 2dfeA1 LEU 147 HD13 -0.49 -0.01 -0.12 -0.04 0.93 0.27 2dfeA1 LEU 147 HD23 -1.00 -0.02 -0.06 -0.04 0.89 -0.23 2dfeA1 ALA 148 H 0.03 0.44 -0.40 -0.55 8.40 7.92 2dfeA1 ALA 148 HA 0.06 0.04 0.34 -0.75 4.34 4.03 2dfeA1 ALA 148 HB3 0.03 0.03 -0.11 -0.04 1.41 1.31 2dfeA1 LYS 149 H 0.05 0.67 -0.01 -0.55 8.42 8.57 2dfeA1 LYS 149 HA 0.03 -0.04 0.38 -0.75 4.32 3.93 2dfeA1 LYS 149 HB2 0.03 0.02 0.13 -0.04 1.87 2.02 2dfeA1 LYS 149 HB3 0.05 0.07 0.14 -0.04 1.79 2.01 2dfeA1 LYS 149 HG2 0.02 0.01 -0.23 -0.04 1.46 1.22 2dfeA1 LYS 149 HG3 0.02 -0.07 0.03 -0.04 1.46 1.39 2dfeA1 LYS 149 HD2 0.02 -0.05 0.00 -0.04 1.69 1.62 2dfeA1 LYS 149 HD3 0.02 0.03 -0.05 -0.04 1.68 1.64 2dfeA1 LYS 149 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 2dfeA1 LYS 149 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 2dfeA1 VAL 150 H 0.11 0.57 -0.20 -0.55 8.24 8.17 2dfeA1 VAL 150 HA -0.01 -0.01 0.35 -0.75 4.13 3.71 2dfeA1 VAL 150 HB 0.19 0.13 0.08 -0.04 2.12 2.47 2dfeA1 VAL 150 HG13 -0.41 -0.01 -0.19 -0.04 0.97 0.32 2dfeA1 VAL 150 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 2dfeA1 THR 151 H 0.11 0.41 -0.33 -0.55 8.28 7.92 2dfeA1 THR 151 HA -0.00 0.01 0.34 -0.75 4.39 3.99 2dfeA1 THR 151 HB 0.07 0.11 0.09 -0.04 4.32 4.54 2dfeA1 THR 151 HG23 0.05 -0.03 -0.14 -0.04 1.22 1.06 2dfeA1 ARG 152 H 0.03 0.56 -0.19 -0.55 8.46 8.30 2dfeA1 ARG 152 HA 0.00 0.05 0.43 -0.75 4.34 4.07 2dfeA1 ARG 152 HB2 0.02 0.08 0.04 -0.04 1.90 1.99 2dfeA1 ARG 152 HB3 0.00 0.00 0.04 -0.04 1.80 1.80 2dfeA1 ARG 152 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.55 2dfeA1 ARG 152 HG3 0.00 0.09 -0.11 -0.04 1.67 1.61 2dfeA1 ARG 152 HD2 -0.01 -0.16 -0.28 -0.04 3.22 2.73 2dfeA1 ARG 152 HD3 -0.02 -0.05 -0.12 -0.04 3.22 2.98 2dfeA1 ASP 153 H -0.01 0.74 -0.01 -0.55 8.40 8.58 2dfeA1 ASP 153 HA -0.02 -0.01 0.41 -0.75 4.63 4.25 2dfeA1 ASP 153 HB2 -0.02 0.12 0.12 -0.04 2.71 2.89 2dfeA1 ASP 153 HB3 -0.02 -0.07 0.03 -0.04 2.70 2.60 2dfeA1 ARG 154 H -0.03 0.44 -0.43 -0.55 8.46 7.89 2dfeA1 ARG 154 HA -0.03 0.01 0.48 -0.75 4.34 4.04 2dfeA1 ARG 154 HB2 -0.03 0.20 0.11 -0.04 1.90 2.13 2dfeA1 ARG 154 HB3 -0.04 -0.05 -0.00 -0.04 1.80 1.67 2dfeA1 ARG 154 HG2 -0.07 -0.08 0.00 -0.04 1.67 1.48 2dfeA1 ARG 154 HG3 -0.08 0.18 0.05 -0.04 1.67 1.78 2dfeA1 ARG 154 HD2 -0.10 0.02 -0.08 -0.04 3.22 3.02 2dfeA1 ARG 154 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.04 2dfeA1 ALA 155 H -0.01 0.38 -0.14 -0.55 8.40 8.08 2dfeA1 ALA 155 HA -0.00 0.02 0.44 -0.75 4.34 4.04 2dfeA1 ALA 155 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 2dfeA1 VAL 156 H -0.03 0.69 -0.03 -0.55 8.24 8.33 2dfeA1 VAL 156 HA -0.04 0.02 0.39 -0.75 4.13 3.74 2dfeA1 VAL 156 HB -0.04 0.05 0.13 -0.04 2.12 2.22 2dfeA1 VAL 156 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.72 2dfeA1 VAL 156 HG23 -0.06 0.05 0.01 -0.04 0.95 0.91 2dfeA1 GLU 157 H -0.03 0.55 -0.20 -0.55 8.60 8.37 2dfeA1 GLU 157 HA -0.02 -0.03 0.36 -0.75 4.29 3.84 2dfeA1 GLU 157 HB2 -0.02 0.29 0.25 -0.04 2.09 2.56 2dfeA1 GLU 157 HB3 -0.02 0.04 0.02 -0.04 1.99 2.00 2dfeA1 GLU 157 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2dfeA1 GLU 157 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 2dfeA1 LYS 158 H -0.01 0.44 -0.44 -0.55 8.42 7.86 2dfeA1 LYS 158 HA 0.00 -0.00 0.46 -0.75 4.32 4.03 2dfeA1 LYS 158 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.93 2dfeA1 LYS 158 HB3 0.00 0.27 0.24 -0.04 1.79 2.26 2dfeA1 LYS 158 HG2 0.03 0.00 -0.23 -0.04 1.46 1.22 2dfeA1 LYS 158 HG3 0.01 -0.07 0.02 -0.04 1.46 1.39 2dfeA1 LYS 158 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 2dfeA1 LYS 158 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2dfeA1 LYS 158 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2dfeA1 LYS 158 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 2dfeA1 LEU 159 H 0.00 0.47 -0.08 -0.55 8.37 8.21 2dfeA1 LEU 159 HA 0.13 -0.00 0.45 -0.75 4.35 4.17 2dfeA1 LEU 159 HB2 -0.04 0.16 0.17 -0.04 1.64 1.89 2dfeA1 LEU 159 HB3 -0.04 -0.08 0.04 -0.04 1.64 1.52 2dfeA1 LEU 159 HG -0.00 0.30 0.06 -0.04 1.64 1.96 2dfeA1 LEU 159 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.76 2dfeA1 LEU 159 HD23 0.04 -0.03 0.00 -0.04 0.89 0.86 2dfeA1 LYS 160 H -0.01 0.50 -0.20 -0.55 8.42 8.16 2dfeA1 LYS 160 HA -0.04 0.17 0.55 -0.75 4.32 4.25 2dfeA1 LYS 160 HB2 -0.02 0.15 0.12 -0.04 1.87 2.07 2dfeA1 LYS 160 HB3 -0.03 -0.08 0.03 -0.04 1.79 1.68 2dfeA1 LYS 160 HG2 -0.08 -0.01 0.05 -0.04 1.46 1.38 2dfeA1 LYS 160 HG3 -0.06 0.12 -0.01 -0.04 1.46 1.46 2dfeA1 LYS 160 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 2dfeA1 LYS 160 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.53 2dfeA1 LYS 160 HE2 -0.06 -0.04 -0.02 -0.04 2.99 2.84 2dfeA1 LYS 160 HE3 -0.06 0.04 -0.08 -0.04 2.99 2.85 2dfeA1 GLU 161 H 0.01 0.36 -0.30 -0.55 8.60 8.12 2dfeA1 GLU 161 HA -0.00 0.03 0.49 -0.75 4.29 4.06 2dfeA1 GLU 161 HB2 0.00 0.17 0.14 -0.04 2.09 2.36 2dfeA1 GLU 161 HB3 -0.00 -0.06 0.08 -0.04 1.99 1.96 2dfeA1 GLU 161 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.24 2dfeA1 GLU 161 HG3 -0.01 0.33 0.15 -0.04 2.34 2.77 2dfeA1 GLU 162 H 0.03 0.22 -0.27 -0.55 8.60 8.04 2dfeA1 GLU 162 HA -0.07 0.13 0.72 -0.75 4.29 4.31 2dfeA1 GLU 162 HB2 0.05 0.02 0.15 -0.04 2.09 2.26 2dfeA1 GLU 162 HB3 -0.28 -0.04 0.02 -0.04 1.99 1.65 2dfeA1 GLU 162 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.20 2dfeA1 GLU 162 HG3 0.01 0.24 0.06 -0.04 2.34 2.60 2dfeA1 TYR 163 H 0.18 0.63 0.13 -0.55 8.29 8.69 2dfeA1 TYR 163 HA 0.10 0.20 0.90 -0.75 4.56 5.01 2dfeA1 TYR 163 HB2 -0.20 0.07 -0.02 -0.04 3.06 2.87 2dfeA1 TYR 163 HB3 0.07 -0.04 0.01 -0.04 2.98 2.98 2dfeA1 TYR 163 HD2 0.19 0.10 0.04 -0.04 7.15 7.44 2dfeA1 TYR 163 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 2dfeA1 GLY 164 H 0.04 0.23 -0.12 -0.55 8.43 8.03 2dfeA1 GLY 164 HA2 0.01 0.20 0.35 -0.51 4.01 4.06 2dfeA1 GLY 164 HA3 0.04 0.03 0.56 -0.51 4.01 4.13 2dfeA1 GLU 165 H 0.02 0.16 0.15 -0.55 8.60 8.38 2dfeA1 GLU 165 HA -0.04 -0.03 0.46 -0.75 4.29 3.92 2dfeA1 GLU 165 HB2 0.02 0.01 0.15 -0.04 2.09 2.22 2dfeA1 GLU 165 HB3 0.05 0.07 0.22 -0.04 1.99 2.28 2dfeA1 GLU 165 HG2 0.04 0.02 0.02 -0.04 2.34 2.38 2dfeA1 GLU 165 HG3 0.01 -0.05 -0.19 -0.04 2.34 2.07 2dfeA1 ILE 166 H -0.16 0.25 0.28 -0.55 8.25 8.07 2dfeA1 ILE 166 HA -0.44 0.23 0.80 -0.75 4.18 4.01 2dfeA1 ILE 166 HB -0.45 -0.07 -0.00 -0.04 1.89 1.33 2dfeA1 ILE 166 HG12 -0.19 0.10 0.08 -0.04 1.49 1.44 2dfeA1 ILE 166 HG13 -0.18 0.11 -0.21 -0.04 1.21 0.90 2dfeA1 ILE 166 HG23 -1.15 0.04 -0.28 -0.04 0.93 -0.50 2dfeA1 ILE 166 HD13 -0.19 -0.01 -0.16 -0.04 0.88 0.48 2dfeA1 GLY 167 H -0.07 0.04 -0.07 -0.55 8.43 7.78 2dfeA1 GLY 167 HA2 -0.02 0.03 0.24 -0.51 4.01 3.76 2dfeA1 GLY 167 HA3 -0.01 -0.05 0.44 -0.51 4.01 3.88 2dfeA1 SER 168 H 0.01 0.03 0.19 -0.55 8.46 8.15 2dfeA1 SER 168 HA -0.03 0.20 0.57 -0.75 4.49 4.48 2dfeA1 SER 168 HB2 0.14 0.07 0.11 -0.04 3.95 4.23 2dfeA1 SER 168 HB3 0.07 0.03 0.12 -0.04 3.93 4.11 2dfeA1 GLY 169 H -0.07 0.04 -0.05 -0.55 8.43 7.80 2dfeA1 GLY 169 HA2 -0.17 0.14 0.24 -0.51 4.01 3.72 2dfeA1 GLY 169 HA3 -0.28 0.26 0.79 -0.51 4.01 4.27 2dfeA1 TYR 170 H -0.04 -0.03 -0.12 -0.55 8.29 7.55 2dfeA1 TYR 170 HA -0.20 0.25 0.68 -0.75 4.56 4.53 2dfeA1 TYR 170 HB2 -0.07 -0.08 0.06 -0.04 3.06 2.93 2dfeA1 TYR 170 HB3 -0.11 -0.03 0.02 -0.04 2.98 2.81 2dfeA1 TYR 170 HD2 -0.10 0.02 -0.09 -0.04 7.15 6.93 2dfeA1 TYR 170 HE2 -0.07 -0.01 -0.11 -0.04 6.85 6.61 2dfeA1 PRO 171 HA -0.00 0.12 0.37 -0.51 4.44 4.41 2dfeA1 PRO 171 HB2 0.12 0.05 0.01 -0.04 2.28 2.42 2dfeA1 PRO 171 HB3 -0.33 0.09 0.10 -0.04 2.02 1.84 2dfeA1 PRO 171 HG2 -0.10 -0.02 0.05 -0.04 2.03 1.92 2dfeA1 PRO 171 HG3 -0.60 0.13 0.08 -0.04 2.03 1.60 2dfeA1 PRO 171 HD2 -0.05 0.07 0.24 -0.04 3.68 3.90 2dfeA1 PRO 171 HD3 -0.50 0.23 0.24 -0.04 3.65 3.58 2dfeA1 SER 172 H 0.04 0.03 -0.44 -0.55 8.46 7.55 2dfeA1 SER 172 HA 0.04 0.19 0.52 -0.75 4.49 4.49 2dfeA1 SER 172 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 2dfeA1 SER 172 HB3 -0.00 0.02 0.02 -0.04 3.93 3.93 2dfeA1 ASP 173 H 0.06 0.52 -0.46 -0.55 8.40 7.97 2dfeA1 ASP 173 HA 0.04 0.21 0.75 -0.75 4.63 4.87 2dfeA1 ASP 173 HB2 0.09 -0.02 0.13 -0.04 2.71 2.86 2dfeA1 ASP 173 HB3 0.05 0.09 0.26 -0.04 2.70 3.06 2dfeA1 PRO 174 HA 0.06 0.12 0.37 -0.51 4.44 4.48 2dfeA1 PRO 174 HB2 0.04 -0.02 0.05 -0.04 2.28 2.31 2dfeA1 PRO 174 HB3 0.04 0.08 0.07 -0.04 2.02 2.17 2dfeA1 PRO 174 HG2 0.03 0.05 0.11 -0.04 2.03 2.17 2dfeA1 PRO 174 HG3 0.03 0.11 0.08 -0.04 2.03 2.21 2dfeA1 PRO 174 HD2 0.03 0.01 0.26 -0.04 3.68 3.94 2dfeA1 PRO 174 HD3 0.03 0.52 0.42 -0.04 3.65 4.57 2dfeA1 ARG 175 H 0.04 0.08 -0.22 -0.55 8.46 7.82 2dfeA1 ARG 175 HA 0.07 0.13 0.42 -0.75 4.34 4.21 2dfeA1 ARG 175 HB2 0.03 -0.14 0.03 -0.04 1.90 1.78 2dfeA1 ARG 175 HB3 0.04 0.07 -0.10 -0.04 1.80 1.77 2dfeA1 ARG 175 HG2 0.04 0.08 0.01 -0.04 1.67 1.75 2dfeA1 ARG 175 HG3 0.03 -0.04 0.03 -0.04 1.67 1.66 2dfeA1 ARG 175 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2dfeA1 ARG 175 HD3 0.02 0.06 0.01 -0.04 3.22 3.26 2dfeA1 THR 176 H 0.05 0.04 -0.25 -0.55 8.28 7.57 2dfeA1 THR 176 HA 0.11 0.25 0.32 -0.75 4.39 4.31 2dfeA1 THR 176 HB 0.04 0.24 0.11 -0.04 4.32 4.67 2dfeA1 THR 176 HG23 0.01 0.01 -0.27 -0.04 1.22 0.94 2dfeA1 ARG 177 H 0.09 0.41 -0.18 -0.55 8.46 8.23 2dfeA1 ARG 177 HA 0.12 0.03 0.38 -0.75 4.34 4.12 2dfeA1 ARG 177 HB2 0.09 0.04 0.08 -0.04 1.90 2.06 2dfeA1 ARG 177 HB3 0.10 -0.02 -0.02 -0.04 1.80 1.82 2dfeA1 ARG 177 HG2 0.12 -0.07 0.00 -0.04 1.67 1.68 2dfeA1 ARG 177 HG3 0.09 0.10 -0.09 -0.04 1.67 1.73 2dfeA1 ARG 177 HD2 0.08 -0.05 -0.05 -0.04 3.22 3.15 2dfeA1 ARG 177 HD3 0.10 -0.03 -0.02 -0.04 3.22 3.23 2dfeA1 ALA 178 H 0.11 0.45 -0.24 -0.55 8.40 8.18 2dfeA1 ALA 178 HA 0.11 0.00 0.39 -0.75 4.34 4.09 2dfeA1 ALA 178 HB3 0.11 0.04 0.12 -0.04 1.41 1.63 2dfeA1 PHE 179 H 0.26 0.49 -0.11 -0.55 8.34 8.43 2dfeA1 PHE 179 HA 0.12 0.01 0.36 -0.75 4.62 4.36 2dfeA1 PHE 179 HB2 0.06 0.20 0.19 -0.04 3.15 3.55 2dfeA1 PHE 179 HB3 0.04 0.12 0.19 -0.04 3.06 3.36 2dfeA1 PHE 179 HD2 0.05 0.03 -0.01 -0.04 7.28 7.30 2dfeA1 PHE 179 HE2 0.01 -0.00 -0.06 -0.04 7.38 7.29 2dfeA1 PHE 179 HZ -0.59 -0.06 -0.05 -0.04 7.32 6.58 2dfeA1 LEU 180 H 0.14 0.47 -0.22 -0.55 8.37 8.22 2dfeA1 LEU 180 HA -0.18 0.01 0.43 -0.75 4.35 3.86 2dfeA1 LEU 180 HB2 0.15 0.07 0.13 -0.04 1.64 1.94 2dfeA1 LEU 180 HB3 0.23 -0.07 0.00 -0.04 1.64 1.76 2dfeA1 LEU 180 HG 0.14 0.25 0.06 -0.04 1.64 2.05 2dfeA1 LEU 180 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 2dfeA1 LEU 180 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.67 2dfeA1 GLU 181 H 0.14 0.80 -0.00 -0.55 8.60 8.99 2dfeA1 GLU 181 HA 0.17 -0.03 0.40 -0.75 4.29 4.08 2dfeA1 GLU 181 HB2 0.11 0.04 0.18 -0.04 2.09 2.37 2dfeA1 GLU 181 HB3 0.10 -0.05 -0.00 -0.04 1.99 1.99 2dfeA1 GLU 181 HG2 0.12 -0.09 -0.01 -0.04 2.34 2.32 2dfeA1 GLU 181 HG3 0.13 0.30 0.09 -0.04 2.34 2.81 2dfeA1 ASN 182 H 0.11 0.99 0.04 -0.55 8.53 9.12 2dfeA1 ASN 182 HA 0.07 -0.02 0.41 -0.75 4.76 4.47 2dfeA1 ASN 182 HB2 0.12 0.12 0.07 -0.04 2.88 3.15 2dfeA1 ASN 182 HB3 0.09 -0.05 0.01 -0.04 2.79 2.80 2dfeA1 ASN 182 HD21 0.09 -0.09 -0.04 -0.04 7.03 6.95 2dfeA1 ASN 182 HD22 0.14 0.02 -0.22 -0.04 7.74 7.64 2dfeA1 TYR 183 H 0.10 0.57 -0.20 -0.55 8.29 8.20 2dfeA1 TYR 183 HA 0.12 0.01 0.41 -0.75 4.56 4.34 2dfeA1 TYR 183 HB2 -0.36 0.09 0.16 -0.04 3.06 2.90 2dfeA1 TYR 183 HB3 -0.10 0.05 0.21 -0.04 2.98 3.09 2dfeA1 TYR 183 HD2 0.09 0.16 -0.07 -0.04 7.15 7.29 2dfeA1 TYR 183 HE2 -0.02 0.04 -0.29 -0.04 6.85 6.53 2dfeA1 TYR 184 H 0.28 0.58 -0.03 -0.55 8.29 8.57 2dfeA1 TYR 184 HA -0.01 0.14 0.35 -0.75 4.56 4.28 2dfeA1 TYR 184 HB2 -0.31 -0.02 -0.04 -0.04 3.06 2.64 2dfeA1 TYR 184 HB3 -0.08 0.11 0.08 -0.04 2.98 3.05 2dfeA1 TYR 184 HD2 -0.22 -0.04 -0.27 -0.04 7.15 6.58 2dfeA1 TYR 184 HE2 -0.13 0.10 -0.11 -0.04 6.85 6.66 2dfeA1 ARG 185 H 0.04 0.39 -0.51 -0.55 8.46 7.83 2dfeA1 ARG 185 HA -0.18 0.01 0.47 -0.75 4.34 3.88 2dfeA1 ARG 185 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 2dfeA1 ARG 185 HB3 -0.02 0.21 0.20 -0.04 1.80 2.14 2dfeA1 ARG 185 HG2 -0.08 -0.00 -0.21 -0.04 1.67 1.34 2dfeA1 ARG 185 HG3 -0.04 -0.05 0.03 -0.04 1.67 1.57 2dfeA1 ARG 185 HD2 -0.02 0.04 -0.00 -0.04 3.22 3.20 2dfeA1 ARG 185 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2dfeA1 GLU 186 H -0.14 0.49 -0.05 -0.55 8.60 8.36 2dfeA1 GLU 186 HA -0.22 0.12 0.80 -0.75 4.29 4.24 2dfeA1 GLU 186 HB2 -0.14 0.02 0.13 -0.04 2.09 2.05 2dfeA1 GLU 186 HB3 -0.35 0.02 0.18 -0.04 1.99 1.80 2dfeA1 GLU 186 HG2 -0.14 -0.02 0.05 -0.04 2.34 2.19 2dfeA1 GLU 186 HG3 -0.14 -0.05 0.07 -0.04 2.34 2.18 2dfeA1 HIS 187 H -0.24 -0.05 -0.48 -0.55 8.41 7.10 2dfeA1 HIS 187 HA -0.19 0.06 0.57 -0.75 4.63 4.31 2dfeA1 HIS 187 HB2 -0.53 0.33 -0.08 -0.04 3.26 2.94 2dfeA1 HIS 187 HB3 -0.22 -0.09 -0.02 -0.04 3.20 2.83 2dfeA1 HIS 187 HD2 -1.10 -0.01 -0.07 -0.04 6.97 5.74 2dfeA1 HIS 187 HE1 -0.07 -0.08 0.04 -0.04 7.75 7.59 2dfeA1 GLY 188 H -0.35 0.30 0.08 -0.55 8.43 7.92 2dfeA1 GLY 188 HA2 -0.79 0.08 0.43 -0.51 4.01 3.23 2dfeA1 GLY 188 HA3 -0.24 -0.03 0.41 -0.51 4.01 3.64 2dfeA1 GLU 189 H -0.00 0.21 -0.38 -0.55 8.60 7.89 2dfeA1 GLU 189 HA 0.20 0.04 0.53 -0.75 4.29 4.31 2dfeA1 GLU 189 HB2 0.13 -0.08 0.10 -0.04 2.09 2.19 2dfeA1 GLU 189 HB3 0.08 0.10 -0.18 -0.04 1.99 1.96 2dfeA1 GLU 189 HG2 0.12 0.13 -0.22 -0.04 2.34 2.33 2dfeA1 GLU 189 HG3 0.27 0.06 -0.43 -0.04 2.34 2.20 2dfeA1 PHE 190 H 0.17 0.10 0.10 -0.55 8.34 8.16 2dfeA1 PHE 190 HA 0.16 0.13 0.60 -0.75 4.62 4.76 2dfeA1 PHE 190 HB2 0.03 -0.02 0.10 -0.04 3.15 3.21 2dfeA1 PHE 190 HB3 -0.02 0.09 0.01 -0.04 3.06 3.10 2dfeA1 PHE 190 HD2 -0.01 0.07 0.07 -0.04 7.28 7.36 2dfeA1 PHE 190 HE2 -0.10 0.02 -0.03 -0.04 7.38 7.23 2dfeA1 PHE 190 HZ -0.15 -0.19 -0.00 -0.04 7.32 6.93 2dfeA1 PRO 191 HA -0.68 0.18 0.44 -0.51 4.44 3.87 2dfeA1 PRO 191 HB2 -0.54 -0.09 0.02 -0.04 2.28 1.63 2dfeA1 PRO 191 HB3 -1.59 0.11 0.09 -0.04 2.02 0.58 2dfeA1 PRO 191 HG2 -0.25 -0.08 0.05 -0.04 2.03 1.71 2dfeA1 PRO 191 HG3 -0.67 0.08 0.02 -0.04 2.03 1.42 2dfeA1 PRO 191 HD2 0.12 0.04 0.22 -0.04 3.68 4.02 2dfeA1 PRO 191 HD3 -0.27 0.20 0.21 -0.04 3.65 3.74 2dfeA1 PRO 192 HA 0.01 0.13 0.38 -0.51 4.44 4.45 2dfeA1 PRO 192 HB2 0.05 -0.00 0.03 -0.04 2.28 2.32 2dfeA1 PRO 192 HB3 0.06 0.05 0.12 -0.04 2.02 2.20 2dfeA1 PRO 192 HG2 0.16 -0.00 0.02 -0.04 2.03 2.16 2dfeA1 PRO 192 HG3 0.14 0.06 0.06 -0.04 2.03 2.24 2dfeA1 PRO 192 HD2 -0.04 0.08 0.20 -0.04 3.68 3.88 2dfeA1 PRO 192 HD3 0.06 0.20 0.18 -0.04 3.65 4.05 2dfeA1 ILE 193 H -0.18 0.04 -0.57 -0.55 8.25 6.98 2dfeA1 ILE 193 HA -0.06 0.12 0.54 -0.75 4.18 4.03 2dfeA1 ILE 193 HB -0.15 -0.10 0.13 -0.04 1.89 1.73 2dfeA1 ILE 193 HG12 -0.41 -0.03 -0.08 -0.04 1.49 0.93 2dfeA1 ILE 193 HG13 -0.14 0.07 -0.33 -0.04 1.21 0.76 2dfeA1 ILE 193 HG23 -0.19 0.00 -0.04 -0.04 0.93 0.67 2dfeA1 ILE 193 HD13 -0.38 0.00 -0.07 -0.04 0.88 0.39 2dfeA1 VAL 194 H -0.09 0.50 -0.26 -0.55 8.24 7.84 2dfeA1 VAL 194 HA -0.10 0.13 0.73 -0.75 4.13 4.14 2dfeA1 VAL 194 HB -0.10 0.01 -0.01 -0.04 2.12 1.98 2dfeA1 VAL 194 HG13 -0.17 -0.03 -0.00 -0.04 0.97 0.72 2dfeA1 VAL 194 HG23 -0.03 0.12 -0.08 -0.04 0.95 0.92 2dfeA1 ARG 195 H -0.08 0.52 0.25 -0.55 8.46 8.59 2dfeA1 ARG 195 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 2dfeA1 ARG 195 HB2 -0.07 -0.00 0.09 -0.04 1.90 1.88 2dfeA1 ARG 195 HB3 -0.07 0.01 0.07 -0.04 1.80 1.77 2dfeA1 ARG 195 HG2 -0.08 -0.11 0.05 -0.04 1.67 1.50 2dfeA1 ARG 195 HG3 -0.10 0.07 -0.04 -0.04 1.67 1.56 2dfeA1 ARG 195 HD2 -0.17 -0.07 0.00 -0.04 3.22 2.94 2dfeA1 ARG 195 HD3 -0.15 -0.12 -0.03 -0.04 3.22 2.88 2dfeA1 LYS 196 H 0.00 0.52 0.16 -0.55 8.42 8.55 2dfeA1 LYS 196 HA 0.03 0.01 0.37 -0.75 4.32 3.99 2dfeA1 GLY 197 H -0.01 0.75 0.06 -0.55 8.43 8.69 2dfeA1 GLY 197 HA2 0.03 0.01 0.59 -0.51 4.01 4.13 2dfeA1 GLY 197 HA3 0.01 -0.02 0.48 -0.51 4.01 3.96 2dfeA1 TRP 198 H 0.06 0.14 0.21 -0.55 7.97 7.83 2dfeA1 TRP 198 HA -0.06 0.11 0.43 -0.75 4.62 4.34 2dfeA1 TRP 198 HB2 -0.09 0.21 0.36 -0.04 3.23 3.68 2dfeA1 TRP 198 HB3 -0.12 0.12 -0.25 -0.04 3.23 2.94 2dfeA1 TRP 198 HD1 -0.26 0.05 -0.19 -0.04 7.22 6.77 2dfeA1 TRP 198 HE1 -0.22 -0.04 -0.06 -0.04 10.20 9.83 2dfeA1 TRP 198 HE3 -0.05 0.01 0.07 -0.04 7.59 7.58 2dfeA1 TRP 198 HZ2 -0.05 -0.05 0.01 -0.04 7.44 7.31 2dfeA1 TRP 198 HZ3 -0.02 -0.06 0.01 -0.04 7.13 7.02 2dfeA1 TRP 198 HH2 -0.02 -0.05 0.03 -0.04 7.19 7.12 2dfeA1 LYS 199 H 0.07 0.54 0.07 -0.55 8.42 8.54 2dfeA1 LYS 199 HA -0.19 0.03 0.44 -0.75 4.32 3.85 2dfeA1 LYS 199 HB2 0.02 0.16 0.02 -0.04 1.87 2.03 2dfeA1 LYS 199 HB3 0.04 0.06 0.12 -0.04 1.79 1.98 2dfeA1 LYS 199 HG2 0.15 -0.01 -0.04 -0.04 1.46 1.51 2dfeA1 LYS 199 HG3 0.39 -0.07 0.11 -0.04 1.46 1.85 2dfeA1 LYS 199 HD2 0.30 -0.07 -0.00 -0.04 1.69 1.88 2dfeA1 LYS 199 HD3 0.16 0.00 -0.05 -0.04 1.68 1.76 2dfeA1 LYS 199 HE2 0.06 0.07 -0.13 -0.04 2.99 2.95 2dfeA1 LYS 199 HE3 0.09 -0.05 -0.04 -0.04 2.99 2.95 2dfeA1 THR 200 H -0.05 -0.06 -0.13 -0.55 8.28 7.50 2dfeA1 THR 200 HA -0.06 0.21 0.81 -0.75 4.39 4.60 2dfeA1 THR 200 HB -0.02 -0.01 0.11 -0.04 4.32 4.36 2dfeA1 THR 200 HG23 0.01 0.04 -0.05 -0.04 1.22 1.17 2dfeA1 THR 201 H -0.15 -0.09 -0.31 -0.55 8.28 7.18 2dfeA1 THR 201 HA -0.10 0.14 0.83 -0.75 4.39 4.50 2dfeA1 THR 201 HB 0.03 0.04 0.03 -0.04 4.32 4.38 2dfeA1 THR 201 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 2dfeA1 GLN 202 H -0.17 0.21 0.05 -0.55 8.47 8.02 2dfeA1 GLN 202 HA -0.21 0.01 0.23 -0.75 4.36 3.64 2dfeA1 GLN 202 HB2 -0.18 0.08 -0.17 -0.04 2.15 1.84 2dfeA1 GLN 202 HB3 -0.17 -0.03 0.21 -0.04 2.02 1.98 2dfeA1 GLN 202 HG2 -0.08 0.01 0.04 -0.04 2.40 2.33 2dfeA1 GLN 202 HG3 -0.07 -0.02 0.01 -0.04 2.39 2.26 2dfeA1 GLN 202 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2dfeA1 GLN 202 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2dfeA1 ASP 203 H -0.42 0.11 -0.55 -0.55 8.40 6.99 2dfeA1 ASP 203 HA -1.15 0.13 0.52 -0.75 4.63 3.38 2dfeA1 ASP 203 HB2 -0.66 0.51 0.11 -0.04 2.71 2.63 2dfeA1 ASP 203 HB3 -0.23 -0.04 0.15 -0.04 2.70 2.54 2dfeA1 MET 204 H -0.30 0.52 0.18 -0.55 8.47 8.33 2dfeA1 MET 204 HA -0.09 -0.14 0.42 -0.75 4.52 3.95 2dfeA1 MET 204 HB2 -0.01 0.07 0.18 -0.04 2.15 2.35 2dfeA1 MET 204 HB3 -0.03 -0.03 0.15 -0.04 2.03 2.08 2dfeA1 MET 204 HG2 -0.15 0.42 0.08 -0.04 2.63 2.94 2dfeA1 MET 204 HG3 -0.04 0.01 0.03 -0.04 2.56 2.52 2dfeA1 MET 204 HE3 -0.04 0.02 -0.04 -0.04 2.10 2.01 2dfeA1 ILE 205 H -0.03 0.40 -0.33 -0.55 8.25 7.74 2dfeA1 ILE 205 HA 0.04 0.26 0.91 -0.75 4.18 4.64 2dfeA1 ILE 205 HB 0.24 -0.06 0.07 -0.04 1.89 2.10 2dfeA1 ILE 205 HG12 0.12 0.07 -0.09 -0.04 1.49 1.55 2dfeA1 ILE 205 HG13 0.12 -0.10 -0.30 -0.04 1.21 0.89 2dfeA1 ILE 205 HG23 0.13 0.03 -0.18 -0.04 0.93 0.86 2dfeA1 ILE 205 HD13 0.18 0.02 -0.05 -0.04 0.88 0.98 2dfeA1 ASN 206 H -0.07 0.15 0.14 -0.55 8.53 8.20 2dfeA1 ASN 206 HA -0.15 0.19 0.54 -0.75 4.76 4.58 2dfeA1 ASN 206 HB2 -0.50 0.02 0.00 -0.04 2.88 2.36 2dfeA1 ASN 206 HB3 -0.75 0.07 0.07 -0.04 2.79 2.14 2dfeA1 ASN 206 HD21 -2.39 0.01 -0.08 -0.04 7.03 4.53 2dfeA1 ASN 206 HD22 -1.45 0.04 -0.02 -0.04 7.74 6.27 2dfeA1 LYS 207 H -0.09 -0.05 -0.09 -0.55 8.42 7.63 2dfeA1 LYS 207 HA -0.06 0.20 0.60 -0.75 4.32 4.30 2dfeA1 LYS 207 HB2 -0.09 -0.11 0.03 -0.04 1.87 1.66 2dfeA1 LYS 207 HB3 -0.07 -0.02 -0.06 -0.04 1.79 1.60 2dfeA1 LYS 207 HG2 -0.08 0.05 -0.04 -0.04 1.46 1.35 2dfeA1 LYS 207 HG3 -0.10 -0.02 0.07 -0.04 1.46 1.37 2dfeA1 LYS 207 HD2 -0.15 -0.07 -0.18 -0.04 1.69 1.25 2dfeA1 LYS 207 HD3 -0.09 -0.03 -0.07 -0.04 1.68 1.44 2dfeA1 LYS 207 HE2 -0.07 0.02 0.02 -0.04 2.99 2.92 2dfeA1 LYS 207 HE3 -0.09 0.11 0.05 -0.04 2.99 3.02 2dfeA1 SER 208 H -0.05 -0.07 -0.25 -0.55 8.46 7.54 2dfeA1 SER 208 HA -0.02 0.04 0.15 -0.75 4.49 3.91 2dfeA1 SER 208 HB2 -0.01 0.22 -0.18 -0.04 3.95 3.94 2dfeA1 SER 208 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.95 2dfeA1 THR 209 H -0.05 -0.04 -0.39 -0.55 8.28 7.25 2dfeA1 THR 209 HA -0.03 0.18 0.10 -0.75 4.39 3.89 2dfeA1 THR 209 HB -0.05 -0.03 -0.04 -0.04 4.32 4.17 2dfeA1 THR 209 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15