============================================================================= 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. PHE 15 1.000 74.712 -89.208 -38.833 -99.200 -91.000 TYR 45 0.840 97.850-107.833 -71.797 -99.200 -91.000 HIS 67 0.900 86.392-114.233 -73.442 -99.200 -91.000 PHE 68 1.000 80.651-113.785 -70.739 -99.200 -91.000 TRP 80 1.040 84.591-103.692 -67.047 -99.200 -91.000 TRP6 80 1.020 82.520-104.773 -66.683 -99.200 -91.000 PHE 82 1.000 90.218-105.134 -62.863 -99.200 -91.000 PHE 90 1.000 93.988-121.032 -58.459 -99.200 -91.000 PHE 101 1.000 89.395-103.378 -54.102 -99.200 -91.000 PHE 118 1.000 74.812 -78.677 -70.884 -99.200 -91.000 TRP 125 1.040 86.319 -74.838 -72.397 -99.200 -91.000 TRP6 125 1.020 87.957 -76.447 -71.828 -99.200 -91.000 PHE 127 1.000 86.367 -69.249 -71.746 -99.200 -91.000 HIS 134 0.900 77.738 -50.216 -65.949 -99.200 -91.000 HIS 140 0.900 73.121 -59.412 -72.359 -99.200 -91.000 PHE 156 1.000 99.328 -71.071 -80.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df2D1 MET 1 HA 0.02 -0.08 0.17 -0.75 4.52 3.87 3df2D1 MET 1 HB2 0.00 -0.10 0.10 -0.04 2.15 2.12 3df2D1 MET 1 HB3 0.02 -0.03 0.06 -0.04 2.03 2.03 3df2D1 MET 1 HG2 0.09 -0.08 -0.05 -0.04 2.63 2.55 3df2D1 MET 1 HG3 0.11 0.27 -0.18 -0.04 2.56 2.72 3df2D1 MET 1 HE3 0.03 -0.02 0.00 -0.04 2.10 2.08 3df2D1 ILE 2 H -0.03 0.01 0.08 -0.55 8.25 7.76 3df2D1 ILE 2 HA -0.03 0.07 0.40 -0.75 4.18 3.86 3df2D1 ILE 2 HB -0.49 0.09 0.03 -0.04 1.89 1.48 3df2D1 ILE 2 HG12 -0.13 -0.01 -0.02 -0.04 1.49 1.28 3df2D1 ILE 2 HG13 -0.09 -0.07 0.11 -0.04 1.21 1.12 3df2D1 ILE 2 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.83 3df2D1 ILE 2 HD13 -0.21 0.00 -0.17 -0.04 0.88 0.46 3df2D1 GLY 3 H -0.81 0.09 0.15 -0.55 8.43 7.31 3df2D1 GLY 3 HA2 0.23 0.16 0.92 -0.51 4.01 4.81 3df2D1 GLY 3 HA3 0.16 0.05 0.34 -0.51 4.01 4.05 3df2D1 LEU 4 H 0.05 0.42 0.22 -0.55 8.37 8.51 3df2D1 LEU 4 HA -0.18 0.22 0.88 -0.75 4.35 4.51 3df2D1 LEU 4 HB2 -0.20 -0.05 -0.11 -0.04 1.64 1.23 3df2D1 LEU 4 HB3 -0.16 0.00 -0.13 -0.04 1.64 1.31 3df2D1 LEU 4 HG -0.33 -0.08 -0.32 -0.04 1.64 0.87 3df2D1 LEU 4 HD13 -0.33 0.06 -0.42 -0.04 0.93 0.19 3df2D1 LEU 4 HD23 -1.10 -0.02 -0.17 -0.04 0.89 -0.44 3df2D1 VAL 5 H -0.08 0.20 0.04 -0.55 8.24 7.86 3df2D1 VAL 5 HA -0.21 0.25 1.01 -0.75 4.13 4.42 3df2D1 VAL 5 HB -0.45 -0.02 0.04 -0.04 2.12 1.65 3df2D1 VAL 5 HG13 -1.33 0.01 -0.14 -0.04 0.97 -0.52 3df2D1 VAL 5 HG23 -0.48 -0.00 -0.15 -0.04 0.95 0.27 3df2D1 GLY 6 H -0.14 0.46 0.23 -0.55 8.43 8.43 3df2D1 GLY 6 HA2 -0.09 0.28 0.94 -0.51 4.01 4.62 3df2D1 GLY 6 HA3 -0.06 -0.08 0.08 -0.51 4.01 3.45 3df2D1 LYS 7 H -0.03 0.26 0.18 -0.55 8.42 8.27 3df2D1 LYS 7 HA -0.04 0.27 1.03 -0.75 4.32 4.84 3df2D1 LYS 7 HB2 -0.02 -0.01 -0.08 -0.04 1.87 1.72 3df2D1 LYS 7 HB3 -0.01 -0.02 0.15 -0.04 1.79 1.87 3df2D1 LYS 7 HG2 -0.00 -0.03 -0.25 -0.04 1.46 1.14 3df2D1 LYS 7 HG3 0.00 0.22 -0.30 -0.04 1.46 1.33 3df2D1 LYS 7 HD2 0.01 0.03 0.09 -0.04 1.69 1.78 3df2D1 LYS 7 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 3df2D1 LYS 7 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 3df2D1 LYS 7 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 3df2D1 LYS 8 H -0.02 0.64 0.05 -0.55 8.42 8.54 3df2D1 LYS 8 HA -0.01 0.02 0.27 -0.75 4.32 3.84 3df2D1 LYS 8 HB2 -0.01 0.08 -0.12 -0.04 1.87 1.77 3df2D1 LYS 8 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.73 3df2D1 LYS 8 HG2 -0.00 -0.10 -0.17 -0.04 1.46 1.15 3df2D1 LYS 8 HG3 -0.00 -0.04 -0.33 -0.04 1.46 1.04 3df2D1 LYS 8 HD2 -0.00 -0.09 -0.14 -0.04 1.69 1.42 3df2D1 LYS 8 HD3 -0.01 0.22 -0.19 -0.04 1.68 1.66 3df2D1 LYS 8 HE2 -0.00 0.09 -0.20 -0.04 2.99 2.84 3df2D1 LYS 8 HE3 -0.00 -0.12 -0.10 -0.04 2.99 2.73 3df2D1 VAL 9 H -0.00 0.26 0.06 -0.55 8.24 8.01 3df2D1 VAL 9 HA 0.00 -0.06 0.48 -0.75 4.13 3.80 3df2D1 VAL 9 HB 0.00 0.02 0.18 -0.04 2.12 2.28 3df2D1 VAL 9 HG13 -0.00 0.12 0.06 -0.04 0.97 1.11 3df2D1 VAL 9 HG23 0.00 -0.00 0.02 -0.04 0.95 0.93 3df2D1 GLY 10 H 0.00 0.12 0.06 -0.55 8.43 8.07 3df2D1 GLY 10 HA2 0.01 0.19 0.51 -0.51 4.01 4.21 3df2D1 GLY 10 HA3 0.00 -0.37 0.62 -0.51 4.01 3.76 3df2D1 MET 11 H 0.00 -0.02 0.47 -0.55 8.47 8.37 3df2D1 MET 11 HA 0.00 -0.11 0.21 -0.75 4.52 3.86 3df2D1 MET 11 HB2 0.00 0.27 0.04 -0.04 2.15 2.43 3df2D1 MET 11 HB3 0.00 0.04 0.22 -0.04 2.03 2.26 3df2D1 MET 11 HG2 -0.00 -0.13 -0.05 -0.04 2.63 2.41 3df2D1 MET 11 HG3 -0.00 0.08 -0.00 -0.04 2.56 2.60 3df2D1 MET 11 HE3 -0.01 0.04 0.07 -0.04 2.10 2.16 3df2D1 THR 12 H 0.01 0.38 0.28 -0.55 8.28 8.40 3df2D1 THR 12 HA 0.03 0.20 0.76 -0.75 4.39 4.62 3df2D1 THR 12 HB 0.03 0.03 -0.09 -0.04 4.32 4.25 3df2D1 THR 12 HG23 0.05 -0.05 0.09 -0.04 1.22 1.26 3df2D1 ARG 13 H 0.08 0.19 0.11 -0.55 8.46 8.29 3df2D1 ARG 13 HA -0.03 0.41 0.82 -0.75 4.34 4.78 3df2D1 ARG 13 HB2 -0.09 -0.04 -0.10 -0.04 1.90 1.62 3df2D1 ARG 13 HB3 -0.12 0.04 -0.18 -0.04 1.80 1.50 3df2D1 ARG 13 HG2 0.05 0.03 -0.11 -0.04 1.67 1.59 3df2D1 ARG 13 HG3 0.14 -0.04 0.14 -0.04 1.67 1.87 3df2D1 ARG 13 HD2 0.19 0.02 -0.01 -0.04 3.22 3.38 3df2D1 ARG 13 HD3 0.65 -0.01 0.01 -0.04 3.22 3.82 3df2D1 ILE 14 H -0.01 0.73 0.14 -0.55 8.25 8.56 3df2D1 ILE 14 HA 0.15 0.13 0.92 -0.75 4.18 4.62 3df2D1 ILE 14 HB 0.04 -0.03 -0.01 -0.04 1.89 1.85 3df2D1 ILE 14 HG12 0.05 0.06 -0.04 -0.04 1.49 1.51 3df2D1 ILE 14 HG13 0.07 0.02 0.01 -0.04 1.21 1.26 3df2D1 ILE 14 HG23 0.00 0.05 0.12 -0.04 0.93 1.06 3df2D1 ILE 14 HD13 0.03 -0.02 0.01 -0.04 0.88 0.85 3df2D1 PHE 15 H 0.67 0.17 0.00 -0.55 8.34 8.62 3df2D1 PHE 15 HA -0.00 0.24 0.57 -0.75 4.62 4.68 3df2D1 PHE 15 HB2 -0.00 -0.03 0.03 -0.04 3.15 3.11 3df2D1 PHE 15 HB3 -0.00 0.05 0.03 -0.04 3.06 3.10 3df2D1 PHE 15 HD2 -0.00 0.04 -0.06 -0.04 7.28 7.22 3df2D1 PHE 15 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.32 3df2D1 PHE 15 HZ 0.00 -0.00 -0.04 -0.04 7.32 7.24 3df2D1 THR 16 H 0.09 0.28 0.35 -0.55 8.28 8.46 3df2D1 THR 16 HA 0.06 0.26 0.96 -0.75 4.39 4.91 3df2D1 THR 16 HB 0.02 -0.33 0.16 -0.04 4.32 4.13 3df2D1 THR 16 HG23 0.02 -0.02 0.13 -0.04 1.22 1.30 3df2D1 GLU 17 H 0.03 0.18 0.16 -0.55 8.60 8.43 3df2D1 GLU 17 HA 0.04 0.12 0.37 -0.75 4.29 4.07 3df2D1 GLU 17 HB2 0.02 0.05 0.05 -0.04 2.09 2.17 3df2D1 GLU 17 HB3 0.02 0.03 0.13 -0.04 1.99 2.12 3df2D1 GLU 17 HG2 0.02 -0.10 0.14 -0.04 2.34 2.35 3df2D1 GLU 17 HG3 0.02 0.05 -0.10 -0.04 2.34 2.26 3df2D1 ASP 18 H 0.02 -0.02 -0.16 -0.55 8.40 7.70 3df2D1 ASP 18 HA 0.02 0.11 0.43 -0.75 4.63 4.43 3df2D1 ASP 18 HB2 0.01 0.06 -0.06 -0.04 2.71 2.68 3df2D1 ASP 18 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 3df2D1 GLY 19 H 0.04 -0.17 -0.17 -0.55 8.43 7.58 3df2D1 GLY 19 HA2 0.08 0.09 0.21 -0.51 4.01 3.88 3df2D1 GLY 19 HA3 0.04 0.22 0.89 -0.51 4.01 4.64 3df2D1 VAL 20 H 0.02 -0.10 0.19 -0.55 8.24 7.79 3df2D1 VAL 20 HA -0.06 0.27 0.94 -0.75 4.13 4.53 3df2D1 VAL 20 HB -0.03 -0.06 0.04 -0.04 2.12 2.03 3df2D1 VAL 20 HG13 -0.06 0.03 -0.16 -0.04 0.97 0.74 3df2D1 VAL 20 HG23 -0.02 0.00 -0.14 -0.04 0.95 0.75 3df2D1 SER 21 H -0.17 0.25 0.10 -0.55 8.46 8.09 3df2D1 SER 21 HA -0.60 0.09 0.73 -0.75 4.49 3.96 3df2D1 SER 21 HB2 -0.60 0.01 -0.05 -0.04 3.95 3.27 3df2D1 SER 21 HB3 -0.30 0.03 0.12 -0.04 3.93 3.73 3df2D1 ILE 22 H -0.17 0.25 -0.15 -0.55 8.25 7.63 3df2D1 ILE 22 HA -0.08 0.23 0.95 -0.75 4.18 4.52 3df2D1 ILE 22 HB -0.04 -0.01 0.15 -0.04 1.89 1.95 3df2D1 ILE 22 HG12 -0.05 0.00 -0.15 -0.04 1.49 1.25 3df2D1 ILE 22 HG13 -0.07 -0.10 -0.24 -0.04 1.21 0.75 3df2D1 ILE 22 HG23 -0.03 0.11 -0.01 -0.04 0.93 0.95 3df2D1 ILE 22 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 3df2D1 PRO 23 HA -0.03 0.22 0.52 -0.51 4.44 4.64 3df2D1 PRO 23 HB2 -0.03 0.15 0.13 -0.04 2.28 2.50 3df2D1 PRO 23 HB3 -0.02 -0.10 0.11 -0.04 2.02 1.96 3df2D1 PRO 23 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 3df2D1 PRO 23 HG3 -0.05 -0.01 0.02 -0.04 2.03 1.95 3df2D1 PRO 23 HD2 -0.04 0.16 0.28 -0.04 3.68 4.04 3df2D1 PRO 23 HD3 -0.07 0.28 0.33 -0.04 3.65 4.14 3df2D1 VAL 24 H -0.01 -0.01 0.15 -0.55 8.24 7.81 3df2D1 VAL 24 HA -0.01 0.04 0.05 -0.75 4.13 3.46 3df2D1 VAL 24 HB -0.01 0.45 0.06 -0.04 2.12 2.58 3df2D1 VAL 24 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.70 3df2D1 VAL 24 HG23 0.00 -0.13 -0.22 -0.04 0.95 0.56 3df2D1 THR 25 H -0.01 0.17 0.00 -0.55 8.28 7.89 3df2D1 THR 25 HA -0.00 -0.20 0.71 -0.75 4.39 4.15 3df2D1 THR 25 HB -0.01 0.07 0.04 -0.04 4.32 4.38 3df2D1 THR 25 HG23 -0.00 0.05 -0.12 -0.04 1.22 1.10 3df2D1 VAL 26 H 0.00 -0.09 0.28 -0.55 8.24 7.88 3df2D1 VAL 26 HA 0.01 0.22 0.53 -0.75 4.13 4.13 3df2D1 VAL 26 HB 0.01 0.27 0.28 -0.04 2.12 2.64 3df2D1 VAL 26 HG13 0.01 0.02 -0.04 -0.04 0.97 0.91 3df2D1 VAL 26 HG23 0.01 -0.06 0.12 -0.04 0.95 0.98 3df2D1 ILE 27 H 0.01 0.42 0.24 -0.55 8.25 8.38 3df2D1 ILE 27 HA -0.00 0.18 0.73 -0.75 4.18 4.33 3df2D1 ILE 27 HB 0.02 -0.02 -0.04 -0.04 1.89 1.81 3df2D1 ILE 27 HG12 -0.00 -0.06 -0.30 -0.04 1.49 1.08 3df2D1 ILE 27 HG13 0.00 0.24 -0.13 -0.04 1.21 1.28 3df2D1 ILE 27 HG23 -0.01 -0.02 -0.32 -0.04 0.93 0.54 3df2D1 ILE 27 HD13 0.01 -0.02 -0.18 -0.04 0.88 0.65 3df2D1 GLU 28 H -0.01 0.29 0.18 -0.55 8.60 8.52 3df2D1 GLU 28 HA -0.01 0.30 0.96 -0.75 4.29 4.79 3df2D1 GLU 28 HB2 -0.00 0.06 0.11 -0.04 2.09 2.21 3df2D1 GLU 28 HB3 -0.01 -0.08 0.26 -0.04 1.99 2.12 3df2D1 GLU 28 HG2 -0.01 -0.14 -0.36 -0.04 2.34 1.79 3df2D1 GLU 28 HG3 -0.01 0.30 0.09 -0.04 2.34 2.68 3df2D1 VAL 29 H -0.02 0.24 -0.10 -0.55 8.24 7.81 3df2D1 VAL 29 HA -0.05 0.22 0.68 -0.75 4.13 4.23 3df2D1 VAL 29 HB -0.05 -0.13 0.09 -0.04 2.12 1.99 3df2D1 VAL 29 HG13 -0.11 0.01 -0.28 -0.04 0.97 0.55 3df2D1 VAL 29 HG23 -0.02 0.03 -0.27 -0.04 0.95 0.66 3df2D1 GLU 30 H -0.03 0.29 0.07 -0.55 8.60 8.38 3df2D1 GLU 30 HA -0.01 0.04 0.56 -0.75 4.29 4.12 3df2D1 GLU 30 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 3df2D1 GLU 30 HB3 0.00 -0.00 0.15 -0.04 1.99 2.10 3df2D1 GLU 30 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 3df2D1 GLU 30 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 3df2D1 ALA 31 H -0.04 0.27 -0.35 -0.55 8.40 7.73 3df2D1 ALA 31 HA -0.05 0.00 0.40 -0.75 4.34 3.94 3df2D1 ALA 31 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.37 3df2D1 ASN 32 H -0.04 0.56 0.16 -0.55 8.53 8.67 3df2D1 ASN 32 HA 0.05 0.61 1.08 -0.75 4.76 5.74 3df2D1 ASN 32 HB2 -0.09 -0.02 0.13 -0.04 2.88 2.85 3df2D1 ASN 32 HB3 0.01 -0.01 0.12 -0.04 2.79 2.86 3df2D1 ASN 32 HD21 -0.08 0.04 -0.15 -0.04 7.03 6.79 3df2D1 ASN 32 HD22 -0.06 -0.25 -1.31 -0.04 7.74 6.08 3df2D1 ARG 33 H 0.06 0.36 -0.01 -0.55 8.46 8.32 3df2D1 ARG 33 HA 0.04 -0.21 0.64 -0.75 4.34 4.05 3df2D1 ARG 33 HB2 0.07 0.09 -0.00 -0.04 1.90 2.02 3df2D1 ARG 33 HB3 0.05 0.02 0.06 -0.04 1.80 1.89 3df2D1 ARG 33 HG2 0.06 0.08 0.01 -0.04 1.67 1.78 3df2D1 ARG 33 HG3 0.11 -0.12 0.05 -0.04 1.67 1.66 3df2D1 ARG 33 HD2 0.12 0.04 -0.06 -0.04 3.22 3.27 3df2D1 ARG 33 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.22 3df2D1 VAL 34 H 0.04 -0.01 0.27 -0.55 8.24 7.99 3df2D1 VAL 34 HA 0.07 0.08 0.50 -0.75 4.13 4.03 3df2D1 VAL 34 HB 0.03 -0.03 0.05 -0.04 2.12 2.12 3df2D1 VAL 34 HG13 0.04 0.05 0.09 -0.04 0.97 1.11 3df2D1 VAL 34 HG23 0.04 0.03 -0.27 -0.04 0.95 0.70 3df2D1 THR 35 H 0.03 0.29 0.16 -0.55 8.28 8.20 3df2D1 THR 35 HA -0.00 0.12 0.49 -0.75 4.39 4.25 3df2D1 THR 35 HB -0.38 -0.05 -0.25 -0.04 4.32 3.61 3df2D1 THR 35 HG23 -0.38 0.01 -0.16 -0.04 1.22 0.65 3df2D1 GLN 36 H 0.02 0.32 0.00 -0.55 8.47 8.27 3df2D1 GLN 36 HA 0.05 0.08 0.34 -0.75 4.36 4.08 3df2D1 GLN 36 HB2 0.08 0.04 0.03 -0.04 2.15 2.25 3df2D1 GLN 36 HB3 0.30 0.15 -0.40 -0.04 2.02 2.03 3df2D1 GLN 36 HG2 0.22 -0.05 -0.16 -0.04 2.40 2.37 3df2D1 GLN 36 HG3 0.06 -0.14 -0.23 -0.04 2.39 2.05 3df2D1 GLN 36 HE21 -0.01 0.03 -0.11 -0.04 6.97 6.84 3df2D1 GLN 36 HE22 0.09 -0.07 -0.14 -0.04 7.69 7.53 3df2D1 VAL 37 H 0.02 0.15 0.14 -0.55 8.24 8.00 3df2D1 VAL 37 HA -0.01 0.11 0.83 -0.75 4.13 4.31 3df2D1 VAL 37 HB 0.00 -0.08 0.18 -0.04 2.12 2.18 3df2D1 VAL 37 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.87 3df2D1 VAL 37 HG23 0.01 0.08 -0.01 -0.04 0.95 0.99 3df2D1 LYS 38 H -0.11 0.45 0.10 -0.55 8.42 8.31 3df2D1 LYS 38 HA -0.09 0.14 0.90 -0.75 4.32 4.52 3df2D1 LYS 38 HB2 -0.48 -0.06 0.03 -0.04 1.87 1.32 3df2D1 LYS 38 HB3 -0.24 0.03 -0.04 -0.04 1.79 1.50 3df2D1 LYS 38 HG2 -0.03 0.08 -0.30 -0.04 1.46 1.17 3df2D1 LYS 38 HG3 -0.05 -0.02 -0.20 -0.04 1.46 1.15 3df2D1 LYS 38 HD2 0.07 -0.01 -0.12 -0.04 1.69 1.58 3df2D1 LYS 38 HD3 0.09 -0.04 -0.13 -0.04 1.68 1.57 3df2D1 LYS 38 HE2 0.12 0.00 -0.09 -0.04 2.99 2.99 3df2D1 LYS 38 HE3 0.05 0.04 -0.10 -0.04 2.99 2.94 3df2D1 ASP 39 H -0.07 0.17 0.16 -0.55 8.40 8.11 3df2D1 ASP 39 HA -0.09 0.22 0.78 -0.75 4.63 4.79 3df2D1 ASP 39 HB2 -0.03 0.13 0.08 -0.04 2.71 2.85 3df2D1 ASP 39 HB3 -0.03 -0.02 0.15 -0.04 2.70 2.76 3df2D1 LEU 40 H -0.02 0.24 0.11 -0.55 8.37 8.15 3df2D1 LEU 40 HA 0.06 -0.28 0.64 -0.75 4.35 4.02 3df2D1 LEU 40 HB2 0.05 0.14 -0.03 -0.04 1.64 1.75 3df2D1 LEU 40 HB3 0.05 -0.02 -0.18 -0.04 1.64 1.45 3df2D1 LEU 40 HG 0.00 -0.06 0.02 -0.04 1.64 1.57 3df2D1 LEU 40 HD13 0.01 0.01 -0.20 -0.04 0.93 0.71 3df2D1 LEU 40 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 3df2D1 ALA 41 H -0.00 -0.05 -0.41 -0.55 8.40 7.40 3df2D1 ALA 41 HA 0.02 0.29 0.82 -0.75 4.34 4.72 3df2D1 ALA 41 HB3 0.01 0.02 0.01 -0.04 1.41 1.40 3df2D1 ASN 42 H 0.00 -0.10 -0.09 -0.55 8.53 7.80 3df2D1 ASN 42 HA 0.01 0.27 0.85 -0.75 4.76 5.14 3df2D1 ASN 42 HB2 -0.01 -0.08 -0.03 -0.04 2.88 2.73 3df2D1 ASN 42 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.75 3df2D1 ASN 42 HD21 -0.01 0.03 0.04 -0.04 7.03 7.04 3df2D1 ASN 42 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 3df2D1 ASP 43 H 0.02 -0.04 0.13 -0.55 8.40 7.97 3df2D1 ASP 43 HA 0.08 0.22 0.85 -0.75 4.63 5.02 3df2D1 ASP 43 HB2 -0.04 0.04 -0.04 -0.04 2.71 2.63 3df2D1 ASP 43 HB3 0.21 -0.00 -0.03 -0.04 2.70 2.83 3df2D1 GLY 44 H 0.08 0.06 0.39 -0.55 8.43 8.42 3df2D1 GLY 44 HA2 0.09 0.22 0.32 -0.51 4.01 4.14 3df2D1 GLY 44 HA3 0.13 0.25 0.90 -0.51 4.01 4.79 3df2D1 TYR 45 H 0.11 0.20 -0.13 -0.55 8.29 7.92 3df2D1 TYR 45 HA 0.01 0.10 0.47 -0.75 4.56 4.38 3df2D1 TYR 45 HB2 0.02 -0.01 0.08 -0.04 3.06 3.10 3df2D1 TYR 45 HB3 0.01 0.21 -0.19 -0.04 2.98 2.97 3df2D1 TYR 45 HD2 0.01 -0.04 -0.41 -0.04 7.15 6.67 3df2D1 TYR 45 HE2 0.01 -0.01 -0.20 -0.04 6.85 6.61 3df2D1 ARG 46 H 0.10 0.21 0.17 -0.55 8.46 8.39 3df2D1 ARG 46 HA -0.11 0.12 0.85 -0.75 4.34 4.44 3df2D1 ARG 46 HB2 0.03 0.19 0.32 -0.04 1.90 2.40 3df2D1 ARG 46 HB3 -0.01 -0.00 -0.04 -0.04 1.80 1.71 3df2D1 ARG 46 HG2 0.02 -0.11 0.03 -0.04 1.67 1.57 3df2D1 ARG 46 HG3 0.02 0.04 0.12 -0.04 1.67 1.80 3df2D1 ARG 46 HD2 -0.02 0.06 0.01 -0.04 3.22 3.22 3df2D1 ARG 46 HD3 -0.01 -0.10 -0.01 -0.04 3.22 3.06 3df2D1 ALA 47 H -0.20 0.46 0.34 -0.55 8.40 8.46 3df2D1 ALA 47 HA 0.02 0.32 0.59 -0.75 4.34 4.51 3df2D1 ALA 47 HB3 -0.16 -0.04 -0.17 -0.04 1.41 0.99 3df2D1 ILE 48 H 0.11 0.20 0.13 -0.55 8.25 8.14 3df2D1 ILE 48 HA 0.02 0.05 0.85 -0.75 4.18 4.35 3df2D1 ILE 48 HB 0.01 -0.00 -0.10 -0.04 1.89 1.76 3df2D1 ILE 48 HG12 0.09 0.02 -0.42 -0.04 1.49 1.14 3df2D1 ILE 48 HG13 0.04 0.02 -0.16 -0.04 1.21 1.06 3df2D1 ILE 48 HG23 0.10 0.04 0.02 -0.04 0.93 1.05 3df2D1 ILE 48 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 3df2D1 GLN 49 H 0.04 0.73 0.27 -0.55 8.47 8.96 3df2D1 GLN 49 HA 0.10 0.15 0.46 -0.75 4.36 4.31 3df2D1 GLN 49 HB2 0.03 -0.03 0.04 -0.04 2.15 2.15 3df2D1 GLN 49 HB3 0.01 0.00 0.17 -0.04 2.02 2.17 3df2D1 GLN 49 HG2 -0.12 0.05 -0.20 -0.04 2.40 2.09 3df2D1 GLN 49 HG3 -0.07 -0.10 -0.06 -0.04 2.39 2.12 3df2D1 GLN 49 HE21 0.38 0.02 -0.11 -0.04 6.97 7.22 3df2D1 GLN 49 HE22 0.06 -0.02 -0.09 -0.04 7.69 7.59 3df2D1 VAL 50 H 0.19 0.30 0.30 -0.55 8.24 8.48 3df2D1 VAL 50 HA 0.10 -0.04 0.90 -0.75 4.13 4.34 3df2D1 VAL 50 HB 0.14 -0.02 -0.28 -0.04 2.12 1.92 3df2D1 VAL 50 HG13 0.18 0.06 -0.31 -0.04 0.97 0.86 3df2D1 VAL 50 HG23 0.39 0.05 -0.16 -0.04 0.95 1.18 3df2D1 THR 51 H 0.17 0.34 0.09 -0.55 8.28 8.33 3df2D1 THR 51 HA 0.46 0.19 0.80 -0.75 4.39 5.08 3df2D1 THR 51 HB 0.23 0.12 0.03 -0.04 4.32 4.66 3df2D1 THR 51 HG23 0.33 0.02 0.10 -0.04 1.22 1.63 3df2D1 THR 52 H 0.27 -0.04 0.16 -0.55 8.28 8.12 3df2D1 THR 52 HA 0.09 0.36 0.93 -0.75 4.39 5.02 3df2D1 THR 52 HB 0.11 -0.32 0.18 -0.04 4.32 4.25 3df2D1 THR 52 HG23 -0.00 0.09 -0.03 -0.04 1.22 1.24 3df2D1 GLY 53 H 0.14 -0.11 0.23 -0.55 8.43 8.14 3df2D1 GLY 53 HA2 0.04 0.24 0.55 -0.51 4.01 4.33 3df2D1 GLY 53 HA3 0.06 -0.10 0.48 -0.51 4.01 3.94 3df2D1 ALA 54 H 0.02 0.18 0.08 -0.55 8.40 8.13 3df2D1 ALA 54 HA -0.07 -0.04 0.55 -0.75 4.34 4.03 3df2D1 ALA 54 HB3 -0.03 0.09 -0.03 -0.04 1.41 1.40 3df2D1 LYS 55 H -0.10 -0.18 0.13 -0.55 8.42 7.72 3df2D1 LYS 55 HA -0.02 0.12 0.38 -0.75 4.32 4.05 3df2D1 LYS 55 HB2 -0.09 -0.06 0.05 -0.04 1.87 1.74 3df2D1 LYS 55 HB3 -0.03 -0.09 0.12 -0.04 1.79 1.74 3df2D1 LYS 55 HG2 -0.04 -0.10 -0.15 -0.04 1.46 1.13 3df2D1 LYS 55 HG3 -0.09 0.05 0.02 -0.04 1.46 1.39 3df2D1 LYS 55 HD2 -0.00 -0.06 0.02 -0.04 1.69 1.61 3df2D1 LYS 55 HD3 0.01 0.32 0.03 -0.04 1.68 2.00 3df2D1 LYS 55 HE2 -0.01 0.02 -0.12 -0.04 2.99 2.84 3df2D1 LYS 55 HE3 -0.02 -0.25 -0.15 -0.04 2.99 2.53 3df2D1 LYS 56 H -0.02 0.11 0.16 -0.55 8.42 8.12 3df2D1 LYS 56 HA -0.02 0.25 0.45 -0.75 4.32 4.25 3df2D1 LYS 56 HB2 -0.01 0.10 0.21 -0.04 1.87 2.12 3df2D1 LYS 56 HB3 -0.01 0.07 0.15 -0.04 1.79 1.97 3df2D1 LYS 56 HG2 -0.01 -0.01 0.14 -0.04 1.46 1.54 3df2D1 LYS 56 HG3 -0.01 -0.28 -0.02 -0.04 1.46 1.10 3df2D1 LYS 56 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 3df2D1 LYS 56 HD3 -0.01 0.07 0.03 -0.04 1.68 1.74 3df2D1 LYS 56 HE2 -0.00 -0.00 0.06 -0.04 2.99 3.00 3df2D1 LYS 56 HE3 -0.00 0.03 0.03 -0.04 2.99 3.02 3df2D1 ALA 57 H -0.05 0.16 -0.98 -0.55 8.40 6.99 3df2D1 ALA 57 HA -0.05 -0.01 0.20 -0.75 4.34 3.72 3df2D1 ALA 57 HB3 -0.03 0.07 -0.01 -0.04 1.41 1.40 3df2D1 ASN 58 H -0.02 -0.24 -0.51 -0.55 8.53 7.21 3df2D1 ASN 58 HA -0.01 0.30 0.86 -0.75 4.76 5.16 3df2D1 ASN 58 HB2 -0.01 -0.09 -0.02 -0.04 2.88 2.72 3df2D1 ASN 58 HB3 -0.01 0.00 -0.05 -0.04 2.79 2.70 3df2D1 ASN 58 HD21 -0.00 0.01 0.01 -0.04 7.03 6.99 3df2D1 ASN 58 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.70 3df2D1 ARG 59 H -0.01 0.06 0.07 -0.55 8.46 8.02 3df2D1 ARG 59 HA -0.00 0.14 0.35 -0.75 4.34 4.07 3df2D1 ARG 59 HB2 -0.00 -0.02 0.15 -0.04 1.90 1.98 3df2D1 ARG 59 HB3 -0.01 -0.01 0.00 -0.04 1.80 1.75 3df2D1 ARG 59 HG2 0.00 0.04 0.10 -0.04 1.67 1.76 3df2D1 ARG 59 HG3 0.00 0.03 0.06 -0.04 1.67 1.72 3df2D1 ARG 59 HD2 0.00 0.03 0.01 -0.04 3.22 3.23 3df2D1 ARG 59 HD3 0.00 -0.06 0.11 -0.04 3.22 3.24 3df2D1 VAL 60 H -0.02 -0.14 -0.64 -0.55 8.24 6.88 3df2D1 VAL 60 HA 0.00 0.06 0.36 -0.75 4.13 3.80 3df2D1 VAL 60 HB -0.04 0.07 -0.05 -0.04 2.12 2.05 3df2D1 VAL 60 HG13 -0.13 -0.01 -0.03 -0.04 0.97 0.76 3df2D1 VAL 60 HG23 -0.05 -0.02 -0.19 -0.04 0.95 0.65 3df2D1 THR 61 H 0.02 0.29 0.33 -0.55 8.28 8.38 3df2D1 THR 61 HA 0.01 0.12 0.33 -0.75 4.39 4.10 3df2D1 THR 61 HB 0.02 0.05 0.14 -0.04 4.32 4.48 3df2D1 THR 61 HG23 0.01 0.04 0.17 -0.04 1.22 1.40 3df2D1 LYS 62 H 0.02 0.17 0.17 -0.55 8.42 8.22 3df2D1 LYS 62 HA 0.03 0.11 0.33 -0.75 4.32 4.03 3df2D1 LYS 62 HB2 0.02 0.01 0.10 -0.04 1.87 1.95 3df2D1 LYS 62 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 3df2D1 LYS 62 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 3df2D1 LYS 62 HG3 0.01 0.05 0.08 -0.04 1.46 1.56 3df2D1 LYS 62 HD2 0.01 -0.14 0.19 -0.04 1.69 1.71 3df2D1 LYS 62 HD3 0.01 0.02 0.06 -0.04 1.68 1.73 3df2D1 LYS 62 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 3df2D1 LYS 62 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 3df2D1 PRO 63 HA 0.03 0.11 0.40 -0.51 4.44 4.48 3df2D1 PRO 63 HB2 0.03 0.01 -0.03 -0.04 2.28 2.25 3df2D1 PRO 63 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 3df2D1 PRO 63 HG2 0.01 0.07 0.03 -0.04 2.03 2.10 3df2D1 PRO 63 HG3 0.01 0.08 0.02 -0.04 2.03 2.10 3df2D1 PRO 63 HD2 0.02 -0.01 -0.08 -0.04 3.68 3.57 3df2D1 PRO 63 HD3 0.02 0.09 0.10 -0.04 3.65 3.83 3df2D1 GLU 64 H 0.06 0.14 -0.39 -0.55 8.60 7.86 3df2D1 GLU 64 HA 0.12 0.05 0.42 -0.75 4.29 4.12 3df2D1 GLU 64 HB2 0.06 -0.07 0.14 -0.04 2.09 2.18 3df2D1 GLU 64 HB3 0.09 0.06 -0.02 -0.04 1.99 2.07 3df2D1 GLU 64 HG2 0.24 -0.01 -0.07 -0.04 2.34 2.47 3df2D1 GLU 64 HG3 0.10 0.01 0.05 -0.04 2.34 2.45 3df2D1 ALA 65 H 0.10 0.86 -0.18 -0.55 8.40 8.63 3df2D1 ALA 65 HA 0.23 -0.05 0.45 -0.75 4.34 4.22 3df2D1 ALA 65 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 3df2D1 GLY 66 H 0.13 0.15 -1.07 -0.55 8.43 7.10 3df2D1 GLY 66 HA2 0.08 0.07 0.57 -0.51 4.01 4.23 3df2D1 GLY 66 HA3 0.06 0.05 0.28 -0.51 4.01 3.90 3df2D1 HIS 67 H 0.17 0.36 -0.04 -0.55 8.41 8.35 3df2D1 HIS 67 HA -0.05 0.07 0.37 -0.75 4.63 4.26 3df2D1 HIS 67 HB2 -0.11 0.03 0.11 -0.04 3.26 3.25 3df2D1 HIS 67 HB3 -0.35 0.03 0.07 -0.04 3.20 2.91 3df2D1 HIS 67 HD2 -0.15 -0.02 -0.06 -0.04 6.97 6.70 3df2D1 HIS 67 HE1 -0.10 0.03 -0.27 -0.04 7.75 7.36 3df2D1 PHE 68 H 0.25 0.21 -0.23 -0.55 8.34 8.01 3df2D1 PHE 68 HA 0.04 0.13 0.21 -0.75 4.62 4.25 3df2D1 PHE 68 HB2 0.02 0.06 0.08 -0.04 3.15 3.28 3df2D1 PHE 68 HB3 0.02 -0.22 0.09 -0.04 3.06 2.90 3df2D1 PHE 68 HD2 -0.00 0.16 0.08 -0.04 7.28 7.47 3df2D1 PHE 68 HE2 -0.04 0.08 -0.18 -0.04 7.38 7.20 3df2D1 PHE 68 HZ -0.08 0.04 -0.28 -0.04 7.32 6.96 3df2D1 ALA 69 H 0.22 0.31 -0.30 -0.55 8.40 8.08 3df2D1 ALA 69 HA 0.10 -0.01 0.40 -0.75 4.34 4.08 3df2D1 ALA 69 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 3df2D1 LYS 70 H 0.09 0.40 -0.50 -0.55 8.42 7.85 3df2D1 LYS 70 HA 0.02 -0.07 0.39 -0.75 4.32 3.91 3df2D1 LYS 70 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 3df2D1 LYS 70 HB3 0.02 0.25 0.12 -0.04 1.79 2.14 3df2D1 LYS 70 HG2 -0.02 -0.04 0.10 -0.04 1.46 1.46 3df2D1 LYS 70 HG3 -0.07 -0.09 0.02 -0.04 1.46 1.28 3df2D1 LYS 70 HD2 -0.08 -0.01 -0.07 -0.04 1.69 1.49 3df2D1 LYS 70 HD3 0.00 0.06 -0.35 -0.04 1.68 1.35 3df2D1 LYS 70 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 3df2D1 LYS 70 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.84 3df2D1 ALA 71 H 0.10 0.42 -0.52 -0.55 8.40 7.84 3df2D1 ALA 71 HA 0.05 0.07 0.78 -0.75 4.34 4.48 3df2D1 ALA 71 HB3 0.07 -0.03 0.09 -0.04 1.41 1.49 3df2D1 GLY 72 H 0.07 0.13 0.14 -0.55 8.43 8.22 3df2D1 GLY 72 HA2 0.06 0.08 0.52 -0.51 4.01 4.16 3df2D1 GLY 72 HA3 0.07 -0.25 0.48 -0.51 4.01 3.80 3df2D1 VAL 73 H 0.09 0.50 0.24 -0.55 8.24 8.53 3df2D1 VAL 73 HA 0.28 -0.16 0.19 -0.75 4.13 3.68 3df2D1 VAL 73 HB 0.13 0.07 -0.63 -0.04 2.12 1.66 3df2D1 VAL 73 HG13 0.05 0.02 0.03 -0.04 0.97 1.03 3df2D1 VAL 73 HG23 0.07 -0.04 -0.10 -0.04 0.95 0.83 3df2D1 GLU 74 H 0.07 -0.19 0.23 -0.55 8.60 8.15 3df2D1 GLU 74 HA -0.02 0.01 0.34 -0.75 4.29 3.86 3df2D1 GLU 74 HB2 0.08 0.12 -0.44 -0.04 2.09 1.82 3df2D1 GLU 74 HB3 0.04 0.06 0.12 -0.04 1.99 2.16 3df2D1 GLU 74 HG2 0.02 0.10 0.22 -0.04 2.34 2.65 3df2D1 GLU 74 HG3 0.04 -0.04 0.02 -0.04 2.34 2.31 3df2D1 ALA 75 H -0.47 -0.13 0.18 -0.55 8.40 7.43 3df2D1 ALA 75 HA -1.56 0.01 0.33 -0.75 4.34 2.37 3df2D1 ALA 75 HB3 -0.27 -0.04 0.07 -0.04 1.41 1.13 3df2D1 GLY 76 H -0.20 -0.32 0.17 -0.55 8.43 7.53 3df2D1 GLY 76 HA2 0.04 -0.07 -0.77 -0.51 4.01 2.70 3df2D1 GLY 76 HA3 0.13 0.26 0.68 -0.51 4.01 4.57 3df2D1 ARG 77 H 0.17 0.01 0.08 -0.55 8.46 8.16 3df2D1 ARG 77 HA 0.10 0.00 0.35 -0.75 4.34 4.04 3df2D1 ARG 77 HB2 0.61 -0.03 0.12 -0.04 1.90 2.57 3df2D1 ARG 77 HB3 0.31 0.08 0.03 -0.04 1.80 2.18 3df2D1 ARG 77 HG2 0.13 0.04 0.09 -0.04 1.67 1.89 3df2D1 ARG 77 HG3 0.16 -0.20 0.19 -0.04 1.67 1.78 3df2D1 ARG 77 HD2 0.22 0.04 0.01 -0.04 3.22 3.45 3df2D1 ARG 77 HD3 0.15 0.07 0.02 -0.04 3.22 3.41 3df2D1 GLY 78 H 0.15 0.12 -0.13 -0.55 8.43 8.02 3df2D1 GLY 78 HA2 -0.14 0.12 0.41 -0.51 4.01 3.89 3df2D1 GLY 78 HA3 -0.57 0.03 0.33 -0.51 4.01 3.29 3df2D1 LEU 79 H -0.72 0.15 0.16 -0.55 8.37 7.41 3df2D1 LEU 79 HA -0.26 0.45 1.00 -0.75 4.35 4.79 3df2D1 LEU 79 HB2 -0.33 -0.03 0.00 -0.04 1.64 1.24 3df2D1 LEU 79 HB3 -0.26 -0.03 0.02 -0.04 1.64 1.33 3df2D1 LEU 79 HG -0.39 0.01 -0.09 -0.04 1.64 1.12 3df2D1 LEU 79 HD13 -0.52 0.04 -0.36 -0.04 0.93 0.05 3df2D1 LEU 79 HD23 -0.23 -0.05 -0.05 -0.04 0.89 0.52 3df2D1 TRP 80 H 0.08 0.25 0.21 -0.55 7.97 7.96 3df2D1 TRP 80 HA -0.11 0.05 0.72 -0.75 4.62 4.52 3df2D1 TRP 80 HB2 0.02 -0.01 -0.03 -0.04 3.23 3.17 3df2D1 TRP 80 HB3 -0.27 0.11 -0.05 -0.04 3.23 2.99 3df2D1 TRP 80 HD1 -0.10 -0.02 -0.00 -0.04 7.22 7.06 3df2D1 TRP 80 HE1 -0.02 -0.03 -0.08 -0.04 10.20 10.03 3df2D1 TRP 80 HE3 0.05 0.12 -0.32 -0.04 7.59 7.40 3df2D1 TRP 80 HZ2 0.01 -0.00 -0.10 -0.04 7.44 7.31 3df2D1 TRP 80 HZ3 0.05 -0.14 -0.09 -0.04 7.13 6.90 3df2D1 TRP 80 HH2 0.03 -0.11 -0.09 -0.04 7.19 6.98 3df2D1 GLU 81 H -0.03 0.10 0.07 -0.55 8.60 8.19 3df2D1 GLU 81 HA 0.05 0.02 0.30 -0.75 4.29 3.91 3df2D1 GLU 81 HB2 0.01 0.00 0.07 -0.04 2.09 2.13 3df2D1 GLU 81 HB3 0.00 0.03 -0.10 -0.04 1.99 1.89 3df2D1 GLU 81 HG2 0.20 0.05 -0.08 -0.04 2.34 2.47 3df2D1 GLU 81 HG3 0.15 -0.15 -0.04 -0.04 2.34 2.26 3df2D1 PHE 82 H 0.15 -0.06 -0.02 -0.55 8.34 7.86 3df2D1 PHE 82 HA 0.08 0.06 0.57 -0.75 4.62 4.59 3df2D1 PHE 82 HB2 0.05 0.24 0.06 -0.04 3.15 3.47 3df2D1 PHE 82 HB3 0.04 0.01 0.07 -0.04 3.06 3.14 3df2D1 PHE 82 HD2 0.08 0.03 -0.01 -0.04 7.28 7.34 3df2D1 PHE 82 HE2 0.05 -0.07 -0.12 -0.04 7.38 7.19 3df2D1 PHE 82 HZ -0.02 -0.08 -0.45 -0.04 7.32 6.73 3df2D1 ARG 83 H 0.18 0.10 0.09 -0.55 8.46 8.28 3df2D1 ARG 83 HA 0.14 0.24 0.65 -0.75 4.34 4.61 3df2D1 ARG 83 HB2 0.12 -0.01 0.08 -0.04 1.90 2.05 3df2D1 ARG 83 HB3 0.11 0.06 0.10 -0.04 1.80 2.03 3df2D1 ARG 83 HG2 0.14 -0.11 0.04 -0.04 1.67 1.70 3df2D1 ARG 83 HG3 0.10 0.01 0.03 -0.04 1.67 1.77 3df2D1 ARG 83 HD2 0.30 0.24 0.09 -0.04 3.22 3.81 3df2D1 ARG 83 HD3 0.33 -0.07 -0.05 -0.04 3.22 3.39 3df2D1 LEU 84 H 0.07 0.40 0.24 -0.55 8.37 8.53 3df2D1 LEU 84 HA 0.05 0.14 0.46 -0.75 4.35 4.24 3df2D1 LEU 84 HB2 0.01 0.06 0.09 -0.04 1.64 1.75 3df2D1 LEU 84 HB3 0.02 0.08 0.02 -0.04 1.64 1.73 3df2D1 LEU 84 HG 0.05 0.15 -0.44 -0.04 1.64 1.37 3df2D1 LEU 84 HD13 -0.01 -0.01 -0.32 -0.04 0.93 0.55 3df2D1 LEU 84 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 3df2D1 ALA 85 H 0.01 0.40 0.18 -0.55 8.40 8.45 3df2D1 ALA 85 HA 0.01 -0.04 0.42 -0.75 4.34 3.97 3df2D1 ALA 85 HB3 0.02 0.06 -0.00 -0.04 1.41 1.45 3df2D1 GLU 86 H 0.00 0.11 0.13 -0.55 8.60 8.30 3df2D1 GLU 86 HA -0.00 -0.01 0.33 -0.75 4.29 3.86 3df2D1 GLU 86 HB2 0.00 0.18 0.13 -0.04 2.09 2.36 3df2D1 GLU 86 HB3 0.00 -0.01 0.18 -0.04 1.99 2.12 3df2D1 GLU 86 HG2 0.01 -0.12 -0.47 -0.04 2.34 1.71 3df2D1 GLU 86 HG3 0.01 0.06 -0.08 -0.04 2.34 2.28 3df2D1 GLY 87 H -0.01 -0.06 -0.50 -0.55 8.43 7.31 3df2D1 GLY 87 HA2 -0.03 -0.06 0.34 -0.51 4.01 3.75 3df2D1 GLY 87 HA3 -0.03 0.20 0.48 -0.51 4.01 4.15 3df2D1 GLU 88 H -0.05 0.07 0.04 -0.55 8.60 8.12 3df2D1 GLU 88 HA -0.05 0.20 0.70 -0.75 4.29 4.39 3df2D1 GLU 88 HB2 -0.04 -0.06 0.15 -0.04 2.09 2.10 3df2D1 GLU 88 HB3 -0.03 0.02 0.07 -0.04 1.99 2.01 3df2D1 GLU 88 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.31 3df2D1 GLU 88 HG3 -0.02 -0.10 -0.01 -0.04 2.34 2.17 3df2D1 GLU 89 H -0.07 0.23 0.13 -0.55 8.60 8.34 3df2D1 GLU 89 HA -0.40 0.07 0.49 -0.75 4.29 3.70 3df2D1 GLU 89 HB2 -0.09 -0.05 -0.25 -0.04 2.09 1.65 3df2D1 GLU 89 HB3 -0.11 0.10 -0.13 -0.04 1.99 1.80 3df2D1 GLU 89 HG2 -0.21 -0.04 0.04 -0.04 2.34 2.10 3df2D1 GLU 89 HG3 -0.22 0.24 0.22 -0.04 2.34 2.54 3df2D1 PHE 90 H -0.71 0.16 0.10 -0.55 8.34 7.34 3df2D1 PHE 90 HA -0.00 -0.05 0.44 -0.75 4.62 4.25 3df2D1 PHE 90 HB2 -0.00 0.09 0.12 -0.04 3.15 3.32 3df2D1 PHE 90 HB3 0.00 -0.01 0.03 -0.04 3.06 3.04 3df2D1 PHE 90 HD2 -0.00 0.02 0.02 -0.04 7.28 7.28 3df2D1 PHE 90 HE2 -0.00 0.02 0.00 -0.04 7.38 7.35 3df2D1 PHE 90 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 3df2D1 THR 91 H 0.12 0.05 0.25 -0.55 8.28 8.15 3df2D1 THR 91 HA 0.05 -0.02 0.34 -0.75 4.39 4.01 3df2D1 THR 91 HB 0.04 -0.01 0.20 -0.04 4.32 4.51 3df2D1 THR 91 HG23 0.06 -0.09 0.15 -0.04 1.22 1.30 3df2D1 VAL 92 H 0.07 -0.03 -0.06 -0.55 8.24 7.67 3df2D1 VAL 92 HA 0.06 -0.04 0.36 -0.75 4.13 3.75 3df2D1 VAL 92 HB 0.04 -0.02 0.07 -0.04 2.12 2.17 3df2D1 VAL 92 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.70 3df2D1 VAL 92 HG23 0.04 0.03 -0.01 -0.04 0.95 0.96 3df2D1 GLY 93 H 0.06 0.03 0.20 -0.55 8.43 8.18 3df2D1 GLY 93 HA2 0.06 0.09 0.37 -0.51 4.01 4.02 3df2D1 GLY 93 HA3 0.06 0.04 0.39 -0.51 4.01 3.99 3df2D1 GLN 94 H 0.07 0.35 0.43 -0.55 8.47 8.77 3df2D1 GLN 94 HA 0.14 0.01 0.35 -0.75 4.36 4.10 3df2D1 GLN 94 HB2 0.08 0.35 0.20 -0.04 2.15 2.74 3df2D1 GLN 94 HB3 0.01 -0.09 -0.03 -0.04 2.02 1.87 3df2D1 GLN 94 HG2 0.08 0.02 0.04 -0.04 2.40 2.51 3df2D1 GLN 94 HG3 0.44 -0.02 0.11 -0.04 2.39 2.87 3df2D1 GLN 94 HE21 -0.67 0.01 0.07 -0.04 6.97 6.34 3df2D1 GLN 94 HE22 -0.25 0.05 0.04 -0.04 7.69 7.49 3df2D1 SER 95 H 0.04 -0.14 -0.42 -0.55 8.46 7.39 3df2D1 SER 95 HA 0.01 -0.08 0.16 -0.75 4.49 3.83 3df2D1 SER 95 HB2 0.03 0.23 -0.09 -0.04 3.95 4.08 3df2D1 SER 95 HB3 0.01 -0.09 0.02 -0.04 3.93 3.83 3df2D1 ILE 96 H -0.03 0.34 -0.03 -0.55 8.25 7.98 3df2D1 ILE 96 HA -0.06 0.14 0.65 -0.75 4.18 4.15 3df2D1 ILE 96 HB -0.12 0.02 0.10 -0.04 1.89 1.85 3df2D1 ILE 96 HG12 -0.08 0.02 -0.09 -0.04 1.49 1.30 3df2D1 ILE 96 HG13 -0.05 -0.11 0.00 -0.04 1.21 1.01 3df2D1 ILE 96 HG23 -0.17 0.03 -0.07 -0.04 0.93 0.69 3df2D1 ILE 96 HD13 -0.11 0.02 -0.02 -0.04 0.88 0.72 3df2D1 SER 97 H -0.08 0.17 0.15 -0.55 8.46 8.15 3df2D1 SER 97 HA -0.08 0.20 0.92 -0.75 4.49 4.78 3df2D1 SER 97 HB2 -0.04 0.16 0.01 -0.04 3.95 4.04 3df2D1 SER 97 HB3 -0.05 0.01 0.08 -0.04 3.93 3.93 3df2D1 VAL 98 H -0.08 0.17 0.17 -0.55 8.24 7.95 3df2D1 VAL 98 HA -0.20 0.12 0.31 -0.75 4.13 3.60 3df2D1 VAL 98 HB -0.04 -0.02 -0.07 -0.04 2.12 1.95 3df2D1 VAL 98 HG13 -0.01 0.06 -0.17 -0.04 0.97 0.81 3df2D1 VAL 98 HG23 -0.05 -0.05 0.12 -0.04 0.95 0.94 3df2D1 GLU 99 H -0.06 -0.02 -0.35 -0.55 8.60 7.62 3df2D1 GLU 99 HA -0.02 0.14 0.21 -0.75 4.29 3.87 3df2D1 GLU 99 HB2 -0.02 0.06 0.02 -0.04 2.09 2.11 3df2D1 GLU 99 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.94 3df2D1 GLU 99 HG2 -0.05 -0.19 -0.05 -0.04 2.34 2.01 3df2D1 GLU 99 HG3 -0.06 0.11 -0.21 -0.04 2.34 2.14 3df2D1 LEU 100 H -0.16 0.38 -0.81 -0.55 8.37 7.24 3df2D1 LEU 100 HA -0.09 -0.01 0.32 -0.75 4.35 3.82 3df2D1 LEU 100 HB2 -0.27 0.14 0.06 -0.04 1.64 1.52 3df2D1 LEU 100 HB3 -0.63 -0.03 -0.04 -0.04 1.64 0.90 3df2D1 LEU 100 HG -0.31 0.01 -0.14 -0.04 1.64 1.15 3df2D1 LEU 100 HD13 -0.09 0.00 -0.16 -0.04 0.93 0.64 3df2D1 LEU 100 HD23 -0.11 -0.03 0.01 -0.04 0.89 0.72 3df2D1 PHE 101 H -0.13 0.46 -0.20 -0.55 8.34 7.92 3df2D1 PHE 101 HA -0.03 0.09 0.55 -0.75 4.62 4.47 3df2D1 PHE 101 HB2 -0.03 0.04 0.13 -0.04 3.15 3.25 3df2D1 PHE 101 HB3 -0.03 0.03 0.10 -0.04 3.06 3.12 3df2D1 PHE 101 HD2 -0.04 0.04 -0.19 -0.04 7.28 7.05 3df2D1 PHE 101 HE2 -0.06 0.15 -0.11 -0.04 7.38 7.32 3df2D1 PHE 101 HZ -0.07 0.03 0.26 -0.04 7.32 7.49 3df2D1 ALA 102 H 0.08 0.37 -0.37 -0.55 8.40 7.94 3df2D1 ALA 102 HA 0.04 0.13 0.62 -0.75 4.34 4.38 3df2D1 ALA 102 HB3 0.02 0.00 0.15 -0.04 1.41 1.54 3df2D1 ASP 103 H 0.03 0.14 0.06 -0.55 8.40 8.08 3df2D1 ASP 103 HA 0.01 0.12 0.48 -0.75 4.63 4.48 3df2D1 ASP 103 HB2 0.01 0.00 0.20 -0.04 2.71 2.88 3df2D1 ASP 103 HB3 0.01 0.00 0.21 -0.04 2.70 2.88 3df2D1 VAL 104 H 0.02 0.81 -0.47 -0.55 8.24 8.04 3df2D1 VAL 104 HA -0.02 0.11 0.86 -0.75 4.13 4.32 3df2D1 VAL 104 HB -0.06 0.06 -0.08 -0.04 2.12 2.00 3df2D1 VAL 104 HG13 -0.12 -0.03 -0.05 -0.04 0.97 0.73 3df2D1 VAL 104 HG23 0.09 0.02 -0.35 -0.04 0.95 0.67 3df2D1 LYS 105 H -0.04 0.15 0.09 -0.55 8.42 8.07 3df2D1 LYS 105 HA -0.04 0.17 0.73 -0.75 4.32 4.43 3df2D1 LYS 105 HB2 -0.02 -0.00 0.03 -0.04 1.87 1.83 3df2D1 LYS 105 HB3 -0.03 0.01 0.05 -0.04 1.79 1.78 3df2D1 LYS 105 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.40 3df2D1 LYS 105 HG3 -0.03 0.06 0.08 -0.04 1.46 1.52 3df2D1 LYS 105 HD2 -0.02 -0.20 0.23 -0.04 1.69 1.66 3df2D1 LYS 105 HD3 -0.02 0.03 0.06 -0.04 1.68 1.71 3df2D1 LYS 105 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.97 3df2D1 LYS 105 HE3 -0.02 -0.05 0.10 -0.04 2.99 2.97 3df2D1 LYS 106 H -0.08 -0.06 -0.07 -0.55 8.42 7.66 3df2D1 LYS 106 HA -0.06 0.13 0.40 -0.75 4.32 4.03 3df2D1 LYS 106 HB2 -0.12 -0.02 0.21 -0.04 1.87 1.91 3df2D1 LYS 106 HB3 -0.09 -0.69 0.35 -0.04 1.79 1.32 3df2D1 LYS 106 HG2 -0.05 0.16 0.02 -0.04 1.46 1.56 3df2D1 LYS 106 HG3 -0.04 0.16 0.09 -0.04 1.46 1.62 3df2D1 LYS 106 HD2 -0.03 0.10 0.03 -0.04 1.69 1.75 3df2D1 LYS 106 HD3 -0.04 -0.16 0.01 -0.04 1.68 1.45 3df2D1 LYS 106 HE2 -0.07 -0.06 0.10 -0.04 2.99 2.93 3df2D1 LYS 106 HE3 -0.03 0.12 0.06 -0.04 2.99 3.09 3df2D1 VAL 107 H -0.21 -0.17 0.18 -0.55 8.24 7.49 3df2D1 VAL 107 HA -0.29 0.03 0.13 -0.75 4.13 3.24 3df2D1 VAL 107 HB -0.11 0.67 0.13 -0.04 2.12 2.76 3df2D1 VAL 107 HG13 -0.10 -0.07 -0.22 -0.04 0.97 0.54 3df2D1 VAL 107 HG23 -0.28 -0.05 -0.36 -0.04 0.95 0.22 3df2D1 ASP 108 H -0.10 -0.13 0.27 -0.55 8.40 7.90 3df2D1 ASP 108 HA -0.04 0.14 0.97 -0.75 4.63 4.94 3df2D1 ASP 108 HB2 -0.02 0.03 0.09 -0.04 2.71 2.77 3df2D1 ASP 108 HB3 -0.01 0.01 -0.09 -0.04 2.70 2.58 3df2D1 VAL 109 H -0.02 -0.17 0.18 -0.55 8.24 7.67 3df2D1 VAL 109 HA -0.00 -0.12 0.21 -0.75 4.13 3.46 3df2D1 VAL 109 HB -0.02 0.31 0.16 -0.04 2.12 2.54 3df2D1 VAL 109 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.65 3df2D1 VAL 109 HG23 -0.03 -0.01 -0.37 -0.04 0.95 0.50 3df2D1 THR 110 H -0.00 -0.01 -0.17 -0.55 8.28 7.55 3df2D1 THR 110 HA -0.00 0.28 0.96 -0.75 4.39 4.88 3df2D1 THR 110 HB 0.01 -0.08 0.19 -0.04 4.32 4.40 3df2D1 THR 110 HG23 0.01 0.08 -0.07 -0.04 1.22 1.19 3df2D1 GLY 111 H -0.01 0.28 0.08 -0.55 8.43 8.24 3df2D1 GLY 111 HA2 -0.00 0.37 0.98 -0.51 4.01 4.85 3df2D1 GLY 111 HA3 -0.01 -0.13 0.12 -0.51 4.01 3.48 3df2D1 THR 112 H 0.01 -0.03 0.09 -0.55 8.28 7.80 3df2D1 THR 112 HA 0.01 0.16 0.46 -0.75 4.39 4.26 3df2D1 THR 112 HB 0.00 -0.05 0.24 -0.04 4.32 4.47 3df2D1 THR 112 HG23 0.03 0.02 0.08 -0.04 1.22 1.30 3df2D1 SER 113 H -0.01 0.26 0.24 -0.55 8.46 8.40 3df2D1 SER 113 HA -0.02 0.16 0.57 -0.75 4.49 4.44 3df2D1 SER 113 HB2 -0.03 0.64 -0.04 -0.04 3.95 4.48 3df2D1 SER 113 HB3 -0.04 -0.43 0.12 -0.04 3.93 3.54 3df2D1 LYS 114 H -0.04 0.18 0.15 -0.55 8.42 8.16 3df2D1 LYS 114 HA -0.02 0.19 0.33 -0.75 4.32 4.07 3df2D1 LYS 114 HB2 -0.02 0.10 -0.01 -0.04 1.87 1.90 3df2D1 LYS 114 HB3 -0.02 0.12 0.12 -0.04 1.79 1.97 3df2D1 LYS 114 HG2 -0.07 -0.20 0.24 -0.04 1.46 1.40 3df2D1 LYS 114 HG3 -0.08 -0.15 0.11 -0.04 1.46 1.30 3df2D1 LYS 114 HD2 -0.04 0.12 0.04 -0.04 1.69 1.77 3df2D1 LYS 114 HD3 -0.05 0.06 0.08 -0.04 1.68 1.72 3df2D1 LYS 114 HE2 -0.09 0.09 0.03 -0.04 2.99 2.98 3df2D1 LYS 114 HE3 -0.12 -0.19 0.02 -0.04 2.99 2.66 3df2D1 GLY 115 H -0.07 -0.20 0.10 -0.55 8.43 7.71 3df2D1 GLY 115 HA2 -0.07 0.04 0.14 -0.51 4.01 3.61 3df2D1 GLY 115 HA3 -0.03 0.33 0.93 -0.51 4.01 4.73 3df2D1 LYS 116 H -0.16 -0.14 -0.01 -0.55 8.42 7.55 3df2D1 LYS 116 HA -0.04 0.13 0.43 -0.75 4.32 4.08 3df2D1 LYS 116 HB2 -0.57 -0.10 -0.06 -0.04 1.87 1.09 3df2D1 LYS 116 HB3 -1.00 0.07 -0.05 -0.04 1.79 0.77 3df2D1 LYS 116 HG2 -0.14 -0.22 -0.02 -0.04 1.46 1.04 3df2D1 LYS 116 HG3 -0.15 0.06 -0.07 -0.04 1.46 1.26 3df2D1 LYS 116 HD2 0.10 0.07 -0.05 -0.04 1.69 1.76 3df2D1 LYS 116 HD3 0.15 0.07 -0.06 -0.04 1.68 1.80 3df2D1 LYS 116 HE2 0.05 0.10 -0.13 -0.04 2.99 2.96 3df2D1 LYS 116 HE3 -0.02 -0.21 -0.18 -0.04 2.99 2.54 3df2D1 GLY 117 H -0.39 0.74 0.13 -0.55 8.43 8.37 3df2D1 GLY 117 HA2 -0.21 0.06 0.41 -0.51 4.01 3.76 3df2D1 GLY 117 HA3 -0.16 0.16 0.47 -0.51 4.01 3.97 3df2D1 PHE 118 H -0.04 0.47 0.17 -0.55 8.34 8.39 3df2D1 PHE 118 HA -0.02 -0.01 0.33 -0.75 4.62 4.16 3df2D1 PHE 118 HB2 -0.02 0.01 -0.04 -0.04 3.15 3.06 3df2D1 PHE 118 HB3 -0.02 0.02 0.12 -0.04 3.06 3.14 3df2D1 PHE 118 HD2 -0.03 0.28 -0.02 -0.04 7.28 7.48 3df2D1 PHE 118 HE2 -0.03 0.04 -0.01 -0.04 7.38 7.34 3df2D1 PHE 118 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.17 3df2D1 ALA 119 H -0.73 -0.11 -0.61 -0.55 8.40 6.40 3df2D1 ALA 119 HA -0.21 0.06 0.11 -0.75 4.34 3.55 3df2D1 ALA 119 HB3 -0.03 -0.01 -0.27 -0.04 1.41 1.05 3df2D1 GLY 120 H 0.00 0.03 -0.06 -0.55 8.43 7.86 3df2D1 GLY 120 HA2 0.07 -0.12 0.42 -0.51 4.01 3.87 3df2D1 GLY 120 HA3 0.10 0.24 0.67 -0.51 4.01 4.51 3df2D1 THR 121 H 0.09 0.06 0.11 -0.55 8.28 7.99 3df2D1 THR 121 HA -0.03 0.06 0.29 -0.75 4.39 3.96 3df2D1 THR 121 HB -0.40 -0.09 0.10 -0.04 4.32 3.89 3df2D1 THR 121 HG23 0.14 0.03 0.06 -0.04 1.22 1.41 3df2D1 VAL 122 H 0.04 0.07 0.04 -0.55 8.24 7.84 3df2D1 VAL 122 HA 0.16 0.01 0.25 -0.75 4.13 3.80 3df2D1 VAL 122 HB 0.09 0.27 -0.09 -0.04 2.12 2.35 3df2D1 VAL 122 HG13 0.09 0.03 -0.06 -0.04 0.97 0.99 3df2D1 VAL 122 HG23 0.18 -0.03 -0.41 -0.04 0.95 0.65 3df2D1 LYS 123 H 0.01 -0.02 -1.18 -0.55 8.42 6.67 3df2D1 LYS 123 HA 0.03 0.23 0.89 -0.75 4.32 4.72 3df2D1 LYS 123 HB2 0.08 0.09 -0.14 -0.04 1.87 1.87 3df2D1 LYS 123 HB3 0.06 0.09 -0.03 -0.04 1.79 1.87 3df2D1 LYS 123 HG2 0.05 -0.02 0.06 -0.04 1.46 1.51 3df2D1 LYS 123 HG3 0.10 0.02 -0.04 -0.04 1.46 1.49 3df2D1 LYS 123 HD2 0.40 0.05 -0.09 -0.04 1.69 2.01 3df2D1 LYS 123 HD3 0.03 -0.05 -0.20 -0.04 1.68 1.42 3df2D1 LYS 123 HE2 0.12 -0.09 -0.06 -0.04 2.99 2.91 3df2D1 LYS 123 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 3df2D1 ARG 124 H -0.15 0.37 0.04 -0.55 8.46 8.18 3df2D1 ARG 124 HA -0.29 0.19 0.72 -0.75 4.34 4.19 3df2D1 ARG 124 HB2 -0.49 -0.05 0.09 -0.04 1.90 1.40 3df2D1 ARG 124 HB3 -0.32 0.02 -0.05 -0.04 1.80 1.40 3df2D1 ARG 124 HG2 -0.50 0.11 -0.18 -0.04 1.67 1.06 3df2D1 ARG 124 HG3 -1.31 -0.14 -0.41 -0.04 1.67 -0.23 3df2D1 ARG 124 HD2 -1.58 -0.11 0.08 -0.04 3.22 1.57 3df2D1 ARG 124 HD3 -0.62 0.03 -0.02 -0.04 3.22 2.57 3df2D1 TRP 125 H -0.03 -0.35 -0.37 -0.55 7.97 6.67 3df2D1 TRP 125 HA -0.12 0.26 0.57 -0.75 4.62 4.57 3df2D1 TRP 125 HB2 -0.63 -0.30 -0.09 -0.04 3.23 2.18 3df2D1 TRP 125 HB3 -0.67 0.09 -0.03 -0.04 3.23 2.58 3df2D1 TRP 125 HD1 -0.37 -0.18 -0.24 -0.04 7.22 6.39 3df2D1 TRP 125 HE1 -0.10 -0.11 -0.04 -0.04 10.20 9.91 3df2D1 TRP 125 HE3 -0.08 -0.05 0.14 -0.04 7.59 7.56 3df2D1 TRP 125 HZ2 -0.04 0.01 0.00 -0.04 7.44 7.37 3df2D1 TRP 125 HZ3 -0.03 -0.04 0.04 -0.04 7.13 7.06 3df2D1 TRP 125 HH2 -0.02 -0.03 0.03 -0.04 7.19 7.12 3df2D1 ASN 126 H 0.07 -0.22 -0.35 -0.55 8.53 7.48 3df2D1 ASN 126 HA 0.11 0.15 0.12 -0.75 4.76 4.38 3df2D1 ASN 126 HB2 0.14 0.18 -0.11 -0.04 2.88 3.06 3df2D1 ASN 126 HB3 0.11 0.04 0.17 -0.04 2.79 3.07 3df2D1 ASN 126 HD21 0.04 -0.00 -0.08 -0.04 7.03 6.95 3df2D1 ASN 126 HD22 0.07 0.01 -0.07 -0.04 7.74 7.71 3df2D1 PHE 127 H 0.22 -0.43 -0.14 -0.55 8.34 7.45 3df2D1 PHE 127 HA 0.07 0.22 0.33 -0.75 4.62 4.48 3df2D1 PHE 127 HB2 0.11 -0.34 0.06 -0.04 3.15 2.94 3df2D1 PHE 127 HB3 0.06 0.02 0.14 -0.04 3.06 3.24 3df2D1 PHE 127 HD2 0.07 0.04 -0.10 -0.04 7.28 7.25 3df2D1 PHE 127 HE2 -0.06 0.01 -0.00 -0.04 7.38 7.28 3df2D1 PHE 127 HZ -0.17 0.17 -0.01 -0.04 7.32 7.26 3df2D1 ARG 128 H 0.09 0.23 0.12 -0.55 8.46 8.34 3df2D1 ARG 128 HA 0.08 0.17 0.94 -0.75 4.34 4.77 3df2D1 ARG 128 HB2 -0.03 -0.00 0.08 -0.04 1.90 1.90 3df2D1 ARG 128 HB3 0.01 0.06 -0.01 -0.04 1.80 1.82 3df2D1 ARG 128 HG2 0.04 0.08 -0.08 -0.04 1.67 1.66 3df2D1 ARG 128 HG3 0.03 -0.06 -0.27 -0.04 1.67 1.33 3df2D1 ARG 128 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 3df2D1 ARG 128 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 3df2D1 THR 129 H 0.06 0.13 0.11 -0.55 8.28 8.03 3df2D1 THR 129 HA 0.07 -0.04 0.48 -0.75 4.39 4.16 3df2D1 THR 129 HB 0.04 -0.06 0.13 -0.04 4.32 4.39 3df2D1 THR 129 HG23 0.05 0.10 0.05 -0.04 1.22 1.38 3df2D1 GLN 130 H 0.06 0.08 0.11 -0.55 8.47 8.17 3df2D1 GLN 130 HA 0.02 0.08 0.53 -0.75 4.36 4.24 3df2D1 GLN 130 HB2 0.06 0.33 -0.01 -0.04 2.15 2.49 3df2D1 GLN 130 HB3 0.04 -0.11 0.02 -0.04 2.02 1.93 3df2D1 GLN 130 HG2 0.00 0.03 0.00 -0.04 2.40 2.39 3df2D1 GLN 130 HG3 0.03 0.01 0.05 -0.04 2.39 2.43 3df2D1 GLN 130 HE21 0.00 -0.10 -0.03 -0.04 6.97 6.81 3df2D1 GLN 130 HE22 0.00 0.12 -0.08 -0.04 7.69 7.69 3df2D1 ASP 131 H 0.03 0.08 0.07 -0.55 8.40 8.02 3df2D1 ASP 131 HA 0.02 -0.05 0.31 -0.75 4.63 4.17 3df2D1 ASP 131 HB2 0.05 0.04 0.02 -0.04 2.71 2.78 3df2D1 ASP 131 HB3 0.05 0.04 -0.01 -0.04 2.70 2.74 3df2D1 ALA 132 H 0.01 0.09 0.20 -0.55 8.40 8.15 3df2D1 ALA 132 HA -0.13 0.06 0.44 -0.75 4.34 3.96 3df2D1 ALA 132 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.41 3df2D1 THR 133 H 0.02 -0.02 -0.51 -0.55 8.28 7.22 3df2D1 THR 133 HA -0.06 0.27 0.59 -0.75 4.39 4.44 3df2D1 THR 133 HB -0.07 0.08 -0.17 -0.04 4.32 4.11 3df2D1 THR 133 HG23 0.01 0.01 -0.08 -0.04 1.22 1.11 3df2D1 HIS 134 H -0.15 0.13 0.09 -0.55 8.41 7.93 3df2D1 HIS 134 HA -0.00 0.01 0.31 -0.75 4.63 4.19 3df2D1 HIS 134 HB2 -0.01 0.08 -0.32 -0.04 3.26 2.97 3df2D1 HIS 134 HB3 -0.00 0.01 0.22 -0.04 3.20 3.38 3df2D1 HIS 134 HD2 -0.00 0.01 0.04 -0.04 6.97 6.97 3df2D1 HIS 134 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 3df2D1 GLY 135 H 0.01 0.05 -0.28 -0.55 8.43 7.67 3df2D1 GLY 135 HA2 0.03 -0.03 0.19 -0.51 4.01 3.70 3df2D1 GLY 135 HA3 0.05 0.10 0.78 -0.51 4.01 4.43 3df2D1 ASN 136 H 0.05 0.08 0.04 -0.55 8.53 8.15 3df2D1 ASN 136 HA 0.06 -0.07 0.32 -0.75 4.76 4.31 3df2D1 ASN 136 HB2 0.07 -0.03 -0.17 -0.04 2.88 2.71 3df2D1 ASN 136 HB3 0.10 0.24 -0.18 -0.04 2.79 2.92 3df2D1 ASN 136 HD21 0.08 0.12 -0.29 -0.04 7.03 6.90 3df2D1 ASN 136 HD22 0.06 -0.06 -0.10 -0.04 7.74 7.60 3df2D1 SER 137 H 0.04 0.16 0.02 -0.55 8.46 8.14 3df2D1 SER 137 HA 0.05 0.21 0.90 -0.75 4.49 4.89 3df2D1 SER 137 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 3df2D1 SER 137 HB3 0.01 0.03 -0.01 -0.04 3.93 3.91 3df2D1 LEU 138 H -0.11 0.22 0.11 -0.55 8.37 8.04 3df2D1 LEU 138 HA -0.21 0.02 0.31 -0.75 4.35 3.72 3df2D1 LEU 138 HB2 -0.03 0.20 -0.01 -0.04 1.64 1.76 3df2D1 LEU 138 HB3 -0.05 0.00 0.21 -0.04 1.64 1.75 3df2D1 LEU 138 HG -0.03 0.02 -0.03 -0.04 1.64 1.56 3df2D1 LEU 138 HD13 -0.07 0.00 0.04 -0.04 0.93 0.86 3df2D1 LEU 138 HD23 -0.02 -0.02 -0.20 -0.04 0.89 0.60 3df2D1 SER 139 H -0.05 0.11 -0.47 -0.55 8.46 7.51 3df2D1 SER 139 HA 0.01 0.19 0.57 -0.75 4.49 4.50 3df2D1 SER 139 HB2 0.05 -0.03 -0.19 -0.04 3.95 3.74 3df2D1 SER 139 HB3 0.04 -0.01 0.01 -0.04 3.93 3.92 3df2D1 HIS 140 H -0.12 0.07 -0.10 -0.55 8.41 7.71 3df2D1 HIS 140 HA 0.02 0.22 0.14 -0.75 4.63 4.26 3df2D1 HIS 140 HB2 0.02 -0.03 -0.02 -0.04 3.26 3.19 3df2D1 HIS 140 HB3 0.02 0.04 0.05 -0.04 3.20 3.26 3df2D1 HIS 140 HD2 0.01 -0.01 0.03 -0.04 6.97 6.95 3df2D1 HIS 140 HE1 0.01 0.17 0.10 -0.04 7.75 7.98 3df2D1 ARG 141 H 0.08 0.01 -0.82 -0.55 8.46 7.18 3df2D1 ARG 141 HA 0.09 -0.02 0.44 -0.75 4.34 4.09 3df2D1 ARG 141 HB2 0.09 -0.02 -0.06 -0.04 1.90 1.87 3df2D1 ARG 141 HB3 0.09 0.18 -0.14 -0.04 1.80 1.89 3df2D1 ARG 141 HG2 0.08 -0.02 -0.18 -0.04 1.67 1.50 3df2D1 ARG 141 HG3 0.06 -0.02 0.07 -0.04 1.67 1.74 3df2D1 ARG 141 HD2 0.05 -0.01 -0.09 -0.04 3.22 3.13 3df2D1 ARG 141 HD3 0.07 -0.01 -0.17 -0.04 3.22 3.06 3df2D1 VAL 142 H 0.08 0.40 0.10 -0.55 8.24 8.27 3df2D1 VAL 142 HA 0.10 0.07 0.45 -0.75 4.13 4.00 3df2D1 VAL 142 HB 0.06 -0.05 -0.02 -0.04 2.12 2.06 3df2D1 VAL 142 HG13 0.04 0.08 0.06 -0.04 0.97 1.12 3df2D1 VAL 142 HG23 0.04 -0.02 -0.27 -0.04 0.95 0.66 3df2D1 PRO 143 HA 0.30 0.04 0.42 -0.51 4.44 4.69 3df2D1 PRO 143 HB2 0.10 -0.20 0.15 -0.04 2.28 2.30 3df2D1 PRO 143 HB3 0.23 0.16 0.09 -0.04 2.02 2.45 3df2D1 PRO 143 HG2 0.13 0.04 0.12 -0.04 2.03 2.28 3df2D1 PRO 143 HG3 0.23 -0.07 0.13 -0.04 2.03 2.28 3df2D1 PRO 143 HD2 0.09 0.12 0.18 -0.04 3.68 4.04 3df2D1 PRO 143 HD3 0.13 0.10 0.20 -0.04 3.65 4.03 3df2D1 GLY 144 H 0.04 -0.02 -0.06 -0.55 8.43 7.85 3df2D1 GLY 144 HA2 0.00 -0.11 0.33 -0.51 4.01 3.73 3df2D1 GLY 144 HA3 -0.03 0.24 0.57 -0.51 4.01 4.28 3df2D1 SER 145 H -0.01 0.05 0.09 -0.55 8.46 8.05 3df2D1 SER 145 HA -0.01 -0.09 0.36 -0.75 4.49 4.00 3df2D1 SER 145 HB2 -0.02 -0.06 0.05 -0.04 3.95 3.88 3df2D1 SER 145 HB3 -0.05 0.11 -0.13 -0.04 3.93 3.82 3df2D1 ILE 146 H 0.01 -0.03 -0.02 -0.55 8.25 7.67 3df2D1 ILE 146 HA 0.01 0.22 0.44 -0.75 4.18 4.10 3df2D1 ILE 146 HB 0.04 0.05 -0.02 -0.04 1.89 1.91 3df2D1 ILE 146 HG12 0.02 -0.11 0.08 -0.04 1.49 1.43 3df2D1 ILE 146 HG13 0.03 0.01 -0.09 -0.04 1.21 1.12 3df2D1 ILE 146 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 3df2D1 ILE 146 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 3df2D1 GLY 147 H 0.01 -0.08 -0.18 -0.55 8.43 7.64 3df2D1 GLY 147 HA2 0.03 0.25 0.86 -0.51 4.01 4.63 3df2D1 GLY 147 HA3 0.03 -0.05 0.26 -0.51 4.01 3.74 3df2D1 GLN 148 H 0.03 0.13 0.02 -0.55 8.47 8.10 3df2D1 GLN 148 HA -0.01 0.22 0.85 -0.75 4.36 4.67 3df2D1 GLN 148 HB2 0.01 -0.08 0.10 -0.04 2.15 2.14 3df2D1 GLN 148 HB3 -0.01 0.05 0.03 -0.04 2.02 2.06 3df2D1 GLN 148 HG2 0.03 -0.17 -0.19 -0.04 2.40 2.02 3df2D1 GLN 148 HG3 0.05 0.02 0.03 -0.04 2.39 2.45 3df2D1 GLN 148 HE21 -0.15 0.01 -0.02 -0.04 6.97 6.77 3df2D1 GLN 148 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 3df2D1 ASN 149 H 0.02 0.25 0.15 -0.55 8.53 8.41 3df2D1 ASN 149 HA 0.01 0.12 0.35 -0.75 4.76 4.48 3df2D1 ASN 149 HB2 0.00 0.18 -0.35 -0.04 2.88 2.67 3df2D1 ASN 149 HB3 0.01 -0.07 0.02 -0.04 2.79 2.71 3df2D1 ASN 149 HD21 0.00 0.00 0.07 -0.04 7.03 7.06 3df2D1 ASN 149 HD22 0.00 0.05 0.04 -0.04 7.74 7.79 3df2D1 GLN 150 H 0.01 0.14 0.14 -0.55 8.47 8.21 3df2D1 GLN 150 HA 0.01 0.13 0.42 -0.75 4.36 4.17 3df2D1 GLN 150 HB2 0.01 0.02 0.17 -0.04 2.15 2.30 3df2D1 GLN 150 HB3 0.01 -0.10 0.20 -0.04 2.02 2.09 3df2D1 GLN 150 HG2 0.01 0.03 -0.15 -0.04 2.40 2.25 3df2D1 GLN 150 HG3 0.01 0.03 0.01 -0.04 2.39 2.39 3df2D1 GLN 150 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 3df2D1 GLN 150 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 3df2D1 THR 151 H 0.01 0.05 0.02 -0.55 8.28 7.81 3df2D1 THR 151 HA 0.01 0.03 0.32 -0.75 4.39 4.01 3df2D1 THR 151 HB 0.01 -0.06 0.06 -0.04 4.32 4.30 3df2D1 THR 151 HG23 0.02 0.02 -0.20 -0.04 1.22 1.01 3df2D1 PRO 152 HA 0.09 0.02 0.42 -0.51 4.44 4.47 3df2D1 PRO 152 HB2 0.06 0.13 0.06 -0.04 2.28 2.49 3df2D1 PRO 152 HB3 0.12 0.02 0.07 -0.04 2.02 2.18 3df2D1 PRO 152 HG2 0.03 -0.17 0.04 -0.04 2.03 1.89 3df2D1 PRO 152 HG3 0.04 0.07 -0.01 -0.04 2.03 2.09 3df2D1 PRO 152 HD2 0.02 0.03 -0.89 -0.04 3.68 2.81 3df2D1 PRO 152 HD3 0.02 0.01 -0.10 -0.04 3.65 3.54 3df2D1 GLY 153 H 0.03 0.45 -0.04 -0.55 8.43 8.32 3df2D1 GLY 153 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 3df2D1 GLY 153 HA3 0.00 0.03 0.76 -0.51 4.01 4.30 3df2D1 LYS 154 H -0.02 0.18 0.10 -0.55 8.42 8.12 3df2D1 LYS 154 HA 0.01 0.17 0.72 -0.75 4.32 4.46 3df2D1 LYS 154 HB2 -0.02 -0.07 0.14 -0.04 1.87 1.89 3df2D1 LYS 154 HB3 -0.03 0.00 0.04 -0.04 1.79 1.77 3df2D1 LYS 154 HG2 -0.07 0.03 -0.44 -0.04 1.46 0.93 3df2D1 LYS 154 HG3 -0.07 0.01 -0.06 -0.04 1.46 1.29 3df2D1 LYS 154 HD2 -0.08 -0.01 0.04 -0.04 1.69 1.60 3df2D1 LYS 154 HD3 -0.09 0.07 0.04 -0.04 1.68 1.66 3df2D1 LYS 154 HE2 -0.40 -0.04 -0.11 -0.04 2.99 2.40 3df2D1 LYS 154 HE3 -0.19 -0.02 -0.06 -0.04 2.99 2.68 3df2D1 VAL 155 H 0.01 0.16 0.07 -0.55 8.24 7.92 3df2D1 VAL 155 HA 0.09 0.12 0.83 -0.75 4.13 4.41 3df2D1 VAL 155 HB 0.03 -0.03 0.13 -0.04 2.12 2.22 3df2D1 VAL 155 HG13 0.06 0.09 -0.14 -0.04 0.97 0.93 3df2D1 VAL 155 HG23 0.03 -0.03 -0.12 -0.04 0.95 0.79 3df2D1 PHE 156 H 0.34 0.15 0.07 -0.55 8.34 8.35 3df2D1 PHE 156 HA -0.01 -0.02 0.31 -0.75 4.62 4.14 3df2D1 PHE 156 HB2 -0.02 0.01 0.11 -0.04 3.15 3.21 3df2D1 PHE 156 HB3 -0.02 0.13 -0.04 -0.04 3.06 3.09 3df2D1 PHE 156 HD2 -0.01 0.03 0.05 -0.04 7.28 7.30 3df2D1 PHE 156 HE2 -0.01 0.01 0.03 -0.04 7.38 7.37 3df2D1 PHE 156 HZ -0.01 -0.00 0.02 -0.04 7.32 7.28 3df2D1 LYS 157 H -0.01 0.06 0.17 -0.55 8.42 8.10 3df2D1 LYS 157 HA 0.03 0.11 0.58 -0.75 4.32 4.29 3df2D1 LYS 157 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 3df2D1 LYS 157 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 3df2D1 LYS 157 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 3df2D1 LYS 157 HG3 -0.03 0.00 0.04 -0.04 1.46 1.44 3df2D1 LYS 157 HD2 0.02 -0.06 0.10 -0.04 1.69 1.71 3df2D1 LYS 157 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 3df2D1 LYS 157 HE2 0.01 0.00 0.02 -0.04 2.99 2.97 3df2D1 LYS 157 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3df2D1 GLY 158 H 0.04 0.15 0.14 -0.55 8.43 8.22 3df2D1 GLY 158 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 3df2D1 GLY 158 HA3 0.02 0.11 0.49 -0.51 4.01 4.12 3df2D1 LYS 159 H 0.03 0.18 -0.55 -0.55 8.42 7.53 3df2D1 LYS 159 HA -0.07 -0.00 0.26 -0.75 4.32 3.76 3df2D1 LYS 159 HB2 0.05 0.32 0.01 -0.04 1.87 2.21 3df2D1 LYS 159 HB3 0.03 -0.10 0.06 -0.04 1.79 1.74 3df2D1 LYS 159 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 3df2D1 LYS 159 HG3 0.04 -0.00 0.01 -0.04 1.46 1.47 3df2D1 LYS 159 HD2 0.04 -0.18 -0.05 -0.04 1.69 1.45 3df2D1 LYS 159 HD3 -0.00 0.14 -0.44 -0.04 1.68 1.34 3df2D1 LYS 159 HE2 0.00 0.24 0.18 -0.04 2.99 3.38 3df2D1 LYS 159 HE3 0.05 -0.03 0.01 -0.04 2.99 2.98 3df2D1 LYS 160 H -0.35 0.08 0.27 -0.55 8.42 7.86 3df2D1 LYS 160 HA -0.71 0.02 0.36 -0.75 4.32 3.24 3df2D1 LYS 160 HB2 -0.58 -0.03 0.14 -0.04 1.87 1.36 3df2D1 LYS 160 HB3 -2.65 -0.07 0.01 -0.04 1.79 -0.96 3df2D1 LYS 160 HG2 -2.49 0.03 0.11 -0.04 1.46 -0.93 3df2D1 LYS 160 HG3 -0.74 0.03 0.17 -0.04 1.46 0.88 3df2D1 LYS 160 HD2 -0.34 -0.01 0.04 -0.04 1.69 1.34 3df2D1 LYS 160 HD3 -0.88 -0.02 0.05 -0.04 1.68 0.80 3df2D1 LYS 160 HE2 -0.45 -0.00 0.04 -0.04 2.99 2.54 3df2D1 LYS 160 HE3 -0.29 -0.01 0.04 -0.04 2.99 2.68 3df2D1 MET 161 H 0.62 0.27 0.13 -0.55 8.47 8.94 3df2D1 MET 161 HA 0.19 -0.12 0.43 -0.75 4.52 4.27 3df2D1 MET 161 HB2 0.13 -0.15 0.07 -0.04 2.15 2.16 3df2D1 MET 161 HB3 0.10 0.30 -0.04 -0.04 2.03 2.35 3df2D1 MET 161 HG2 0.12 0.16 -0.07 -0.04 2.63 2.80 3df2D1 MET 161 HG3 0.11 -0.12 -0.18 -0.04 2.56 2.33 3df2D1 MET 161 HE3 0.07 -0.04 -0.04 -0.04 2.10 2.05 3df2D1 ALA 162 H 0.16 -0.01 0.14 -0.55 8.40 8.14 3df2D1 ALA 162 HA 0.06 -0.21 0.39 -0.75 4.34 3.82 3df2D1 ALA 162 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 3df2D1 GLY 163 H 0.03 0.02 0.16 -0.55 8.43 8.10 3df2D1 GLY 163 HA2 -0.01 -0.08 0.47 -0.51 4.01 3.88 3df2D1 GLY 163 HA3 0.00 0.18 0.46 -0.51 4.01 4.14 3df2D1 GLN 164 H -0.06 0.02 0.13 -0.55 8.47 8.01 3df2D1 GLN 164 HA -0.17 0.49 0.41 -0.75 4.36 4.34 3df2D1 GLN 164 HB2 -0.08 -0.03 0.11 -0.04 2.15 2.12 3df2D1 GLN 164 HB3 -0.09 -0.05 0.10 -0.04 2.02 1.94 3df2D1 GLN 164 HG2 -0.10 0.04 -0.10 -0.04 2.40 2.20 3df2D1 GLN 164 HG3 -0.17 0.04 0.02 -0.04 2.39 2.24 3df2D1 GLN 164 HE21 -0.07 -0.03 -0.04 -0.04 6.97 6.79 3df2D1 GLN 164 HE22 -0.10 0.16 -0.06 -0.04 7.69 7.65 3df2D1 MET 165 H -0.33 0.08 0.31 -0.55 8.47 7.99 3df2D1 MET 165 HA -0.28 0.27 0.91 -0.75 4.52 4.67 3df2D1 MET 165 HB2 -0.36 0.16 -0.05 -0.04 2.15 1.86 3df2D1 MET 165 HB3 -0.46 -0.15 0.00 -0.04 2.03 1.38 3df2D1 MET 165 HG2 -0.23 -0.19 0.09 -0.04 2.63 2.26 3df2D1 MET 165 HG3 -0.31 0.12 0.09 -0.04 2.56 2.42 3df2D1 MET 165 HE3 -0.13 0.02 0.00 -0.04 2.10 1.94 3df2D1 GLY 166 H -0.19 0.20 0.11 -0.55 8.43 8.01 3df2D1 GLY 166 HA2 -0.11 0.09 0.33 -0.51 4.01 3.81 3df2D1 GLY 166 HA3 -0.13 -0.35 0.44 -0.51 4.01 3.46 3df2D1 ASN 167 H -0.06 -0.09 -0.13 -0.55 8.53 7.69 3df2D1 ASN 167 HA -0.04 0.05 0.22 -0.75 4.76 4.24 3df2D1 ASN 167 HB2 -0.06 -0.09 -0.11 -0.04 2.88 2.58 3df2D1 ASN 167 HB3 -0.07 0.20 0.04 -0.04 2.79 2.92 3df2D1 ASN 167 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 3df2D1 ASN 167 HD22 -0.04 0.01 0.02 -0.04 7.74 7.69 3df2D1 GLU 168 H -0.03 0.21 -0.11 -0.55 8.60 8.13 3df2D1 GLU 168 HA -0.02 0.11 0.41 -0.75 4.29 4.03 3df2D1 GLU 168 HB2 -0.03 -0.09 -0.01 -0.04 2.09 1.91 3df2D1 GLU 168 HB3 -0.05 0.19 -0.13 -0.04 1.99 1.97 3df2D1 GLU 168 HG2 -0.07 -0.29 -0.71 -0.04 2.34 1.24 3df2D1 GLU 168 HG3 -0.05 0.03 -0.32 -0.04 2.34 1.96 3df2D1 ARG 169 H -0.01 0.07 0.06 -0.55 8.46 8.03 3df2D1 ARG 169 HA 0.00 0.08 0.38 -0.75 4.34 4.06 3df2D1 ARG 169 HB2 -0.00 -0.11 0.19 -0.04 1.90 1.94 3df2D1 ARG 169 HB3 0.00 0.08 0.08 -0.04 1.80 1.92 3df2D1 ARG 169 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 3df2D1 ARG 169 HG3 0.00 -0.04 0.06 -0.04 1.67 1.66 3df2D1 ARG 169 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 3df2D1 ARG 169 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 3df2D1 VAL 170 H -0.01 -0.07 0.04 -0.55 8.24 7.66 3df2D1 VAL 170 HA -0.01 -0.09 0.36 -0.75 4.13 3.64 3df2D1 VAL 170 HB -0.02 -0.07 0.08 -0.04 2.12 2.07 3df2D1 VAL 170 HG13 -0.03 -0.02 -0.48 -0.04 0.97 0.40 3df2D1 VAL 170 HG23 -0.01 0.23 0.07 -0.04 0.95 1.20 3df2D1 THR 171 H -0.01 0.03 0.05 -0.55 8.28 7.80 3df2D1 THR 171 HA -0.00 0.21 1.01 -0.75 4.39 4.85 3df2D1 THR 171 HB 0.00 0.02 -0.06 -0.04 4.32 4.24 3df2D1 THR 171 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.21 3df2D1 VAL 172 H -0.01 -0.03 0.14 -0.55 8.24 7.79 3df2D1 VAL 172 HA -0.01 -0.04 0.48 -0.75 4.13 3.80 3df2D1 VAL 172 HB -0.01 0.15 -0.17 -0.04 2.12 2.05 3df2D1 VAL 172 HG13 -0.02 -0.03 -0.16 -0.04 0.97 0.72 3df2D1 VAL 172 HG23 -0.01 0.03 0.26 -0.04 0.95 1.19 3df2D1 GLN 173 H -0.01 0.21 0.22 -0.55 8.47 8.35 3df2D1 GLN 173 HA -0.02 -0.08 0.52 -0.75 4.36 4.03 3df2D1 GLN 173 HB2 -0.01 0.28 0.10 -0.04 2.15 2.48 3df2D1 GLN 173 HB3 -0.01 -0.08 0.12 -0.04 2.02 2.00 3df2D1 GLN 173 HG2 -0.01 -0.03 0.06 -0.04 2.40 2.38 3df2D1 GLN 173 HG3 -0.00 -0.11 -0.19 -0.04 2.39 2.04 3df2D1 GLN 173 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 3df2D1 GLN 173 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 3df2D1 SER 174 H -0.03 -0.06 0.19 -0.55 8.46 8.01 3df2D1 SER 174 HA -0.03 -0.00 0.33 -0.75 4.49 4.03 3df2D1 SER 174 HB2 -0.02 -0.11 -0.08 -0.04 3.95 3.69 3df2D1 SER 174 HB3 -0.02 0.28 0.16 -0.04 3.93 4.31 3df2D1 LEU 175 H -0.02 -0.03 0.17 -0.55 8.37 7.94 3df2D1 LEU 175 HA -0.02 -0.11 0.46 -0.75 4.35 3.92 3df2D1 LEU 175 HB2 -0.03 0.31 -0.40 -0.04 1.64 1.48 3df2D1 LEU 175 HB3 -0.03 -0.13 0.11 -0.04 1.64 1.55 3df2D1 LEU 175 HG -0.02 0.08 -0.05 -0.04 1.64 1.61 3df2D1 LEU 175 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.71 3df2D1 LEU 175 HD23 -0.02 0.02 0.05 -0.04 0.89 0.90 3df2D1 ASP 176 H -0.02 -0.02 0.17 -0.55 8.40 7.97 3df2D1 ASP 176 HA -0.03 0.21 0.45 -0.75 4.63 4.51 3df2D1 ASP 176 HB2 -0.02 -0.07 0.10 -0.04 2.71 2.67 3df2D1 ASP 176 HB3 -0.02 0.11 0.07 -0.04 2.70 2.82 3df2D1 VAL 177 H -0.03 0.09 0.27 -0.55 8.24 8.01 3df2D1 VAL 177 HA -0.02 0.13 0.87 -0.75 4.13 4.35 3df2D1 VAL 177 HB -0.02 -0.01 0.12 -0.04 2.12 2.17 3df2D1 VAL 177 HG13 -0.07 0.11 -0.12 -0.04 0.97 0.85 3df2D1 VAL 177 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 3df2D1 VAL 178 H -0.00 0.70 0.19 -0.55 8.24 8.58 3df2D1 VAL 178 HA -0.00 0.17 0.81 -0.75 4.13 4.35 3df2D1 VAL 178 HB 0.00 -0.06 -0.01 -0.04 2.12 2.02 3df2D1 VAL 178 HG13 0.00 -0.05 0.05 -0.04 0.97 0.93 3df2D1 VAL 178 HG23 -0.01 0.06 -0.53 -0.04 0.95 0.43 3df2D1 ARG 179 H 0.01 0.12 0.07 -0.55 8.46 8.11 3df2D1 ARG 179 HA 0.01 0.02 0.37 -0.75 4.34 3.99 3df2D1 ARG 179 HB2 0.01 -0.01 0.12 -0.04 1.90 1.99 3df2D1 ARG 179 HB3 0.01 -0.00 0.00 -0.04 1.80 1.77 3df2D1 ARG 179 HG2 0.01 0.01 0.04 -0.04 1.67 1.69 3df2D1 ARG 179 HG3 0.02 0.02 0.07 -0.04 1.67 1.73 3df2D1 ARG 179 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3df2D1 ARG 179 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 3df2D1 VAL 180 H 0.02 0.17 0.18 -0.55 8.24 8.05 3df2D1 VAL 180 HA 0.03 0.13 0.94 -0.75 4.13 4.47 3df2D1 VAL 180 HB 0.03 -0.04 0.30 -0.04 2.12 2.37 3df2D1 VAL 180 HG13 0.07 0.06 0.02 -0.04 0.97 1.08 3df2D1 VAL 180 HG23 0.03 0.11 0.09 -0.04 0.95 1.15 3df2D1 ASP 181 H 0.01 0.25 -0.23 -0.55 8.40 7.88 3df2D1 ASP 181 HA 0.01 0.05 0.74 -0.75 4.63 4.67 3df2D1 ASP 181 HB2 0.01 -0.05 -0.04 -0.04 2.71 2.59 3df2D1 ASP 181 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 3df2D1 ALA 182 H -0.00 0.12 0.09 -0.55 8.40 8.07 3df2D1 ALA 182 HA -0.01 0.01 0.58 -0.75 4.34 4.17 3df2D1 ALA 182 HB3 -0.01 -0.00 0.17 -0.04 1.41 1.52 3df2D1 GLU 183 H -0.01 0.12 0.17 -0.55 8.60 8.33 3df2D1 GLU 183 HA -0.00 0.04 0.34 -0.75 4.29 3.91 3df2D1 GLU 183 HB2 -0.00 0.12 -0.25 -0.04 2.09 1.92 3df2D1 GLU 183 HB3 -0.00 0.05 0.20 -0.04 1.99 2.20 3df2D1 GLU 183 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 3df2D1 GLU 183 HG3 -0.00 -0.11 0.00 -0.04 2.34 2.19 3df2D1 ARG 184 H -0.01 -0.66 -0.39 -0.55 8.46 6.85 3df2D1 ARG 184 HA -0.00 0.05 0.28 -0.75 4.34 3.92 3df2D1 ARG 184 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 3df2D1 ARG 184 HB3 -0.00 0.20 -0.02 -0.04 1.80 1.94 3df2D1 ARG 184 HG2 0.00 0.50 -0.35 -0.04 1.67 1.78 3df2D1 ARG 184 HG3 0.00 -0.11 -0.37 -0.04 1.67 1.15 3df2D1 ARG 184 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.07 3df2D1 ARG 184 HD3 0.00 -0.06 -0.10 -0.04 3.22 3.03 3df2D1 ASN 185 H -0.01 -0.46 0.02 -0.55 8.53 7.53 3df2D1 ASN 185 HA -0.02 -0.06 0.40 -0.75 4.76 4.33 3df2D1 ASN 185 HB2 -0.01 0.11 0.00 -0.04 2.88 2.94 3df2D1 ASN 185 HB3 -0.02 0.36 -0.09 -0.04 2.79 3.00 3df2D1 ASN 185 HD21 -0.01 0.02 -0.12 -0.04 7.03 6.89 3df2D1 ASN 185 HD22 -0.01 0.07 -0.17 -0.04 7.74 7.59 3df2D1 LEU 186 H -0.00 0.35 0.02 -0.55 8.37 8.19 3df2D1 LEU 186 HA 0.00 0.17 0.98 -0.75 4.35 4.75 3df2D1 LEU 186 HB2 0.00 0.09 -0.31 -0.04 1.64 1.37 3df2D1 LEU 186 HB3 0.01 -0.00 -0.05 -0.04 1.64 1.55 3df2D1 LEU 186 HG 0.01 0.04 -0.04 -0.04 1.64 1.61 3df2D1 LEU 186 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 3df2D1 LEU 186 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.73 3df2D1 LEU 187 H 0.01 0.52 0.30 -0.55 8.37 8.66 3df2D1 LEU 187 HA 0.03 0.21 0.91 -0.75 4.35 4.74 3df2D1 LEU 187 HB2 0.06 -0.01 -0.09 -0.04 1.64 1.56 3df2D1 LEU 187 HB3 0.04 0.03 0.04 -0.04 1.64 1.70 3df2D1 LEU 187 HG 0.03 -0.05 -0.38 -0.04 1.64 1.20 3df2D1 LEU 187 HD13 0.06 -0.02 0.01 -0.04 0.93 0.93 3df2D1 LEU 187 HD23 0.14 -0.02 -0.14 -0.04 0.89 0.82 3df2D1 LEU 188 H 0.02 0.30 -0.01 -0.55 8.37 8.12 3df2D1 LEU 188 HA 0.01 0.08 0.84 -0.75 4.35 4.53 3df2D1 LEU 188 HB2 0.01 -0.13 -0.07 -0.04 1.64 1.42 3df2D1 LEU 188 HB3 0.01 0.09 -0.07 -0.04 1.64 1.62 3df2D1 LEU 188 HG 0.01 0.17 -0.31 -0.04 1.64 1.47 3df2D1 LEU 188 HD13 0.01 -0.05 -0.04 -0.04 0.93 0.82 3df2D1 LEU 188 HD23 0.01 0.08 -0.11 -0.04 0.89 0.83 3df2D1 VAL 189 H -0.00 0.07 -0.02 -0.55 8.24 7.74 3df2D1 VAL 189 HA -0.02 0.35 0.86 -0.75 4.13 4.56 3df2D1 VAL 189 HB -0.02 0.07 0.06 -0.04 2.12 2.18 3df2D1 VAL 189 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.75 3df2D1 VAL 189 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.83 3df2D1 LYS 190 H -0.02 0.35 0.06 -0.55 8.42 8.26 3df2D1 LYS 190 HA -0.02 0.11 0.37 -0.75 4.32 4.02 3df2D1 LYS 190 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 3df2D1 LYS 190 HB3 -0.02 0.05 -0.01 -0.04 1.79 1.77 3df2D1 LYS 190 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 3df2D1 LYS 190 HG3 -0.02 -0.11 0.09 -0.04 1.46 1.38 3df2D1 LYS 190 HD2 -0.02 -0.00 0.06 -0.04 1.69 1.68 3df2D1 LYS 190 HD3 -0.03 0.10 0.12 -0.04 1.68 1.84 3df2D1 LYS 190 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.94 3df2D1 LYS 190 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 3df2D1 GLY 191 H -0.02 -0.01 -0.35 -0.55 8.43 7.51 3df2D1 GLY 191 HA2 -0.01 -0.37 0.18 -0.51 4.01 3.30 3df2D1 GLY 191 HA3 -0.02 0.27 0.67 -0.51 4.01 4.42 3df2D1 ALA 192 H -0.01 -0.02 0.05 -0.55 8.40 7.88 3df2D1 ALA 192 HA -0.01 -0.01 0.38 -0.75 4.34 3.95 3df2D1 ALA 192 HB3 -0.01 0.08 0.04 -0.04 1.41 1.48 3df2D1 VAL 193 H -0.01 0.09 0.12 -0.55 8.24 7.90 3df2D1 VAL 193 HA -0.01 0.33 0.83 -0.75 4.13 4.52 3df2D1 VAL 193 HB -0.01 0.03 -0.08 -0.04 2.12 2.02 3df2D1 VAL 193 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.59 3df2D1 VAL 193 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.69 3df2D1 PRO 194 HA -0.01 0.05 0.29 -0.51 4.44 4.27 3df2D1 PRO 194 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.16 3df2D1 PRO 194 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 3df2D1 PRO 194 HG2 -0.01 -0.17 -0.16 -0.04 2.03 1.65 3df2D1 PRO 194 HG3 -0.01 0.19 0.04 -0.04 2.03 2.21 3df2D1 PRO 194 HD2 -0.01 -0.01 0.02 -0.04 3.68 3.64 3df2D1 PRO 194 HD3 -0.01 0.40 0.17 -0.04 3.65 4.16 3df2D1 GLY 195 H -0.01 0.17 -0.38 -0.55 8.43 7.66 3df2D1 GLY 195 HA2 -0.00 -0.04 0.22 -0.51 4.01 3.67 3df2D1 GLY 195 HA3 -0.00 -0.02 0.22 -0.51 4.01 3.69 3df2D1 ALA 196 H 0.00 0.07 -0.01 -0.55 8.40 7.91 3df2D1 ALA 196 HA 0.00 0.13 0.60 -0.75 4.34 4.32 3df2D1 ALA 196 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 3df2D1 THR 197 H 0.00 0.08 -0.08 -0.55 8.28 7.73 3df2D1 THR 197 HA 0.00 0.22 0.30 -0.75 4.39 4.15 3df2D1 THR 197 HB 0.01 0.20 0.10 -0.04 4.32 4.58 3df2D1 THR 197 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 3df2D1 GLY 198 H 0.00 0.64 0.26 -0.55 8.43 8.79 3df2D1 GLY 198 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 3df2D1 GLY 198 HA3 0.01 0.08 0.45 -0.51 4.01 4.05 3df2D1 SER 199 H 0.01 0.07 -1.22 -0.55 8.46 6.77 3df2D1 SER 199 HA 0.02 0.08 0.41 -0.75 4.49 4.24 3df2D1 SER 199 HB2 0.00 -0.07 -0.04 -0.04 3.95 3.80 3df2D1 SER 199 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 3df2D1 ASP 200 H 0.04 0.10 0.21 -0.55 8.40 8.20 3df2D1 ASP 200 HA -0.04 0.23 0.76 -0.75 4.63 4.82 3df2D1 ASP 200 HB2 0.12 -0.05 0.14 -0.04 2.71 2.88 3df2D1 ASP 200 HB3 -0.05 0.06 -0.01 -0.04 2.70 2.65 3df2D1 LEU 201 H -0.12 0.74 0.31 -0.55 8.37 8.76 3df2D1 LEU 201 HA -0.05 0.52 0.98 -0.75 4.35 5.05 3df2D1 LEU 201 HB2 -0.04 -0.11 -0.22 -0.04 1.64 1.22 3df2D1 LEU 201 HB3 -0.03 -0.06 -0.29 -0.04 1.64 1.23 3df2D1 LEU 201 HG -0.03 0.01 -0.28 -0.04 1.64 1.30 3df2D1 LEU 201 HD13 -0.01 -0.03 -0.31 -0.04 0.93 0.54 3df2D1 LEU 201 HD23 -0.01 0.05 -0.58 -0.04 0.89 0.30 3df2D1 ILE 202 H -0.04 0.55 0.20 -0.55 8.25 8.41 3df2D1 ILE 202 HA -0.06 0.25 0.96 -0.75 4.18 4.57 3df2D1 ILE 202 HB -0.01 0.01 0.17 -0.04 1.89 2.01 3df2D1 ILE 202 HG12 -0.13 -0.00 -0.09 -0.04 1.49 1.23 3df2D1 ILE 202 HG13 -0.35 0.03 -0.15 -0.04 1.21 0.70 3df2D1 ILE 202 HG23 0.14 -0.00 -0.17 -0.04 0.93 0.85 3df2D1 ILE 202 HD13 -0.17 -0.05 -0.38 -0.04 0.88 0.24 3df2D1 VAL 203 H 0.06 0.34 0.04 -0.55 8.24 8.13 3df2D1 VAL 203 HA 0.04 -0.20 0.71 -0.75 4.13 3.92 3df2D1 VAL 203 HB 0.05 -0.04 -0.03 -0.04 2.12 2.06 3df2D1 VAL 203 HG13 0.23 0.01 -0.03 -0.04 0.97 1.14 3df2D1 VAL 203 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 3df2D1 LYS 204 H -0.03 -0.07 0.31 -0.55 8.42 8.07 3df2D1 LYS 204 HA 0.13 0.20 0.63 -0.75 4.32 4.52 3df2D1 LYS 204 HB2 0.13 0.26 -0.01 -0.04 1.87 2.21 3df2D1 LYS 204 HB3 0.23 -0.01 -0.28 -0.04 1.79 1.68 3df2D1 LYS 204 HG2 0.06 -0.12 -0.06 -0.04 1.46 1.30 3df2D1 LYS 204 HG3 0.02 0.09 -0.37 -0.04 1.46 1.15 3df2D1 LYS 204 HD2 0.10 0.14 -0.09 -0.04 1.69 1.80 3df2D1 LYS 204 HD3 0.20 -0.02 -0.10 -0.04 1.68 1.73 3df2D1 LYS 204 HE2 0.04 -0.05 -0.07 -0.04 2.99 2.87 3df2D1 LYS 204 HE3 0.07 -0.01 -0.06 -0.04 2.99 2.96 3df2D1 PRO 205 HA -0.25 -0.57 0.51 -0.51 4.44 3.62 3df2D1 PRO 205 HB2 -0.07 0.12 -0.04 -0.04 2.28 2.25 3df2D1 PRO 205 HB3 -0.15 -0.01 0.07 -0.04 2.02 1.89 3df2D1 PRO 205 HG2 -0.00 0.04 0.05 -0.04 2.03 2.07 3df2D1 PRO 205 HG3 0.02 0.22 0.03 -0.04 2.03 2.27 3df2D1 PRO 205 HD2 0.07 0.18 0.05 -0.04 3.68 3.94 3df2D1 PRO 205 HD3 -0.04 0.12 0.06 -0.04 3.65 3.75 3df2D1 ALA 206 H -0.11 -0.14 0.15 -0.55 8.40 7.76 3df2D1 ALA 206 HA -0.04 -0.07 0.26 -0.75 4.34 3.74 3df2D1 ALA 206 HB3 -0.05 0.11 0.06 -0.04 1.41 1.49 3df2D1 VAL 207 H -0.01 0.04 0.20 -0.55 8.24 7.91 3df2D1 VAL 207 HA -0.00 0.15 0.39 -0.75 4.13 3.91 3df2D1 VAL 207 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 3df2D1 VAL 207 HG13 0.02 0.02 0.04 -0.04 0.97 1.01 3df2D1 VAL 207 HG23 0.00 -0.03 0.01 -0.04 0.95 0.89 3df2D1 LYS 208 H -0.01 -0.08 -0.25 -0.55 8.42 7.52 3df2D1 LYS 208 HA -0.00 0.16 0.63 -0.75 4.32 4.36 3df2D1 LYS 208 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.81 3df2D1 LYS 208 HB3 -0.01 -0.03 0.00 -0.04 1.79 1.71 3df2D1 LYS 208 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 3df2D1 LYS 208 HG3 -0.00 -0.02 -0.06 -0.04 1.46 1.34 3df2D1 LYS 208 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 3df2D1 LYS 208 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 3df2D1 LYS 208 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3df2D1 LYS 208 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3df2D1 ALA 209 H -0.01 0.10 0.03 -0.55 8.40 7.98 3df2D1 ALA 209 HA -0.01 0.13 0.14 -0.75 4.34 3.85 3df2D1 ALA 209 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44