============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 15 0.900 78.677 124.904 98.090 -99.200 -91.000 TRP 34 1.040 98.471 120.619 105.904 -99.200 -91.000 TRP6 34 1.020 99.502 118.596 105.264 -99.200 -91.000 HIS 45 0.900 110.675 133.746 102.802 -99.200 -91.000 PHE 77 1.000 88.082 135.286 96.098 -99.200 -91.000 PHE 85 1.000 94.037 147.739 89.115 -99.200 -91.000 PHE 117 1.000 88.888 134.953 89.537 -99.200 -91.000 HIS 150 0.900 94.546 147.369 108.999 -99.200 -91.000 HIS 157 0.900 105.535 132.285 100.776 -99.200 -91.000 PHE 160 1.000 98.578 137.635 93.084 -99.200 -91.000 PHE 166 1.000 93.618 134.796 78.299 -99.200 -91.000 PHE 196 1.000 72.492 126.721 81.139 -99.200 -91.000 HIS 204 0.900 75.558 121.971 99.892 -99.200 -91.000 TYR 211 0.840 62.737 132.393 92.381 -99.200 -91.000 PHE 224 1.000 60.791 124.955 90.504 -99.200 -91.000 PHE 237 1.000 72.755 125.098 74.741 -99.200 -91.000 HIS 252 0.900 71.257 133.305 89.112 -99.200 -91.000 PHE 264 1.000 51.423 141.247 92.589 -99.200 -91.000 TYR 280 0.840 53.420 127.863 86.385 -99.200 -91.000 PHE 297 1.000 71.283 147.804 61.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ofiA1 SER 2 HA 0.03 -0.08 0.15 -0.75 4.49 3.84 1ofiA1 SER 2 HB2 0.40 0.05 -0.02 -0.04 3.95 4.34 1ofiA1 SER 2 HB3 0.22 0.01 0.10 -0.04 3.93 4.22 1ofiA1 GLU 3 H -0.25 0.41 0.18 -0.55 8.60 8.39 1ofiA1 GLU 3 HA -0.09 -0.02 0.39 -0.75 4.29 3.82 1ofiA1 GLU 3 HB2 -0.04 0.27 -0.06 -0.04 2.09 2.22 1ofiA1 GLU 3 HB3 -0.28 0.02 -0.12 -0.04 1.99 1.57 1ofiA1 GLU 3 HG2 -0.01 0.07 0.01 -0.04 2.34 2.38 1ofiA1 GLU 3 HG3 -0.08 -0.15 0.05 -0.04 2.34 2.11 1ofiA1 MET 4 H -0.10 0.14 0.10 -0.55 8.47 8.06 1ofiA1 MET 4 HA -0.13 0.04 0.38 -0.75 4.52 4.06 1ofiA1 MET 4 HB2 -0.07 0.08 -0.02 -0.04 2.15 2.10 1ofiA1 MET 4 HB3 -0.07 -0.27 0.09 -0.04 2.03 1.74 1ofiA1 MET 4 HG2 -0.04 0.03 -0.11 -0.04 2.63 2.46 1ofiA1 MET 4 HG3 -0.06 -0.01 -0.00 -0.04 2.56 2.45 1ofiA1 MET 4 HE3 -0.03 0.05 0.03 -0.04 2.10 2.11 1ofiA1 THR 5 H -0.09 -0.06 0.24 -0.55 8.28 7.82 1ofiA1 THR 5 HA -0.15 0.40 0.87 -0.75 4.39 4.76 1ofiA1 THR 5 HB -0.09 0.13 0.17 -0.04 4.32 4.49 1ofiA1 THR 5 HG23 -0.12 0.05 0.03 -0.04 1.22 1.13 1ofiA1 PRO 6 HA -0.01 0.18 0.33 -0.51 4.44 4.42 1ofiA1 PRO 6 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.22 1ofiA1 PRO 6 HB3 0.01 0.03 -0.04 -0.04 2.02 1.97 1ofiA1 PRO 6 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 1ofiA1 PRO 6 HG3 0.01 0.20 0.10 -0.04 2.03 2.31 1ofiA1 PRO 6 HD2 -0.03 0.07 0.21 -0.04 3.68 3.89 1ofiA1 PRO 6 HD3 -0.04 0.26 0.23 -0.04 3.65 4.05 1ofiA1 ARG 7 H -0.03 0.00 -0.60 -0.55 8.46 7.28 1ofiA1 ARG 7 HA -0.01 0.13 0.58 -0.75 4.34 4.28 1ofiA1 ARG 7 HB2 -0.02 0.02 0.04 -0.04 1.90 1.90 1ofiA1 ARG 7 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.76 1ofiA1 ARG 7 HG2 -0.02 0.02 -0.04 -0.04 1.67 1.59 1ofiA1 ARG 7 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 1ofiA1 ARG 7 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1ofiA1 ARG 7 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1ofiA1 GLU 8 H -0.04 -0.00 0.03 -0.55 8.60 8.04 1ofiA1 GLU 8 HA -0.03 0.07 0.39 -0.75 4.29 3.96 1ofiA1 GLU 8 HB2 -0.06 -0.17 0.25 -0.04 2.09 2.07 1ofiA1 GLU 8 HB3 -0.04 0.11 0.07 -0.04 1.99 2.08 1ofiA1 GLU 8 HG2 -0.04 0.04 0.06 -0.04 2.34 2.36 1ofiA1 GLU 8 HG3 -0.06 -0.09 0.17 -0.04 2.34 2.32 1ofiA1 ILE 9 H -0.04 0.68 -0.12 -0.55 8.25 8.22 1ofiA1 ILE 9 HA -0.03 0.08 0.32 -0.75 4.18 3.79 1ofiA1 ILE 9 HB -0.02 -0.01 -0.01 -0.04 1.89 1.81 1ofiA1 ILE 9 HG12 -0.04 0.00 -0.11 -0.04 1.49 1.30 1ofiA1 ILE 9 HG13 -0.04 0.06 -0.24 -0.04 1.21 0.94 1ofiA1 ILE 9 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 1ofiA1 ILE 9 HD13 -0.01 0.07 -0.15 -0.04 0.88 0.75 1ofiA1 VAL 10 H -0.02 0.30 -0.32 -0.55 8.24 7.65 1ofiA1 VAL 10 HA -0.01 0.03 0.26 -0.75 4.13 3.65 1ofiA1 VAL 10 HB -0.01 0.12 0.14 -0.04 2.12 2.33 1ofiA1 VAL 10 HG13 -0.01 -0.04 -0.12 -0.04 0.97 0.77 1ofiA1 VAL 10 HG23 -0.00 0.10 0.03 -0.04 0.95 1.03 1ofiA1 SER 11 H -0.02 0.47 -0.20 -0.55 8.46 8.17 1ofiA1 SER 11 HA -0.02 -0.05 0.29 -0.75 4.49 3.96 1ofiA1 SER 11 HB2 -0.02 0.08 0.12 -0.04 3.95 4.09 1ofiA1 SER 11 HB3 -0.02 0.03 -0.07 -0.04 3.93 3.83 1ofiA1 GLU 12 H -0.02 0.51 -0.47 -0.55 8.60 8.07 1ofiA1 GLU 12 HA -0.01 0.00 0.50 -0.75 4.29 4.03 1ofiA1 GLU 12 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 1ofiA1 GLU 12 HB3 -0.02 0.06 0.06 -0.04 1.99 2.04 1ofiA1 GLU 12 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 1ofiA1 GLU 12 HG3 0.01 -0.06 0.05 -0.04 2.34 2.30 1ofiA1 LEU 13 H -0.01 0.59 0.02 -0.55 8.37 8.42 1ofiA1 LEU 13 HA 0.01 0.03 0.58 -0.75 4.35 4.22 1ofiA1 LEU 13 HB2 -0.01 0.08 0.07 -0.04 1.64 1.74 1ofiA1 LEU 13 HB3 -0.01 -0.13 -0.04 -0.04 1.64 1.42 1ofiA1 LEU 13 HG -0.02 0.18 -0.07 -0.04 1.64 1.69 1ofiA1 LEU 13 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1ofiA1 LEU 13 HD23 -0.06 -0.01 -0.21 -0.04 0.89 0.57 1ofiA1 ASP 14 H -0.01 0.77 0.02 -0.55 8.40 8.63 1ofiA1 ASP 14 HA -0.02 0.04 0.27 -0.75 4.63 4.18 1ofiA1 ASP 14 HB2 -0.02 0.11 0.10 -0.04 2.71 2.85 1ofiA1 ASP 14 HB3 -0.03 -0.04 -0.04 -0.04 2.70 2.55 1ofiA1 GLN 15 H -0.05 0.15 -1.08 -0.55 8.47 6.94 1ofiA1 GLN 15 HA -0.17 0.06 0.47 -0.75 4.36 3.97 1ofiA1 GLN 15 HB2 -0.39 -0.10 0.19 -0.04 2.15 1.81 1ofiA1 GLN 15 HB3 -0.84 -0.06 0.04 -0.04 2.02 1.12 1ofiA1 GLN 15 HG2 -0.15 -0.05 -0.02 -0.04 2.40 2.14 1ofiA1 GLN 15 HG3 -0.10 0.23 0.07 -0.04 2.39 2.54 1ofiA1 GLN 15 HE21 0.05 -0.04 0.00 -0.04 6.97 6.94 1ofiA1 GLN 15 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1ofiA1 HIS 16 H -0.05 0.20 0.09 -0.55 8.41 8.10 1ofiA1 HIS 16 HA -0.06 -0.13 0.36 -0.75 4.63 4.05 1ofiA1 HIS 16 HB2 -0.07 0.04 0.05 -0.04 3.26 3.24 1ofiA1 HIS 16 HB3 -0.04 -0.05 0.11 -0.04 3.20 3.17 1ofiA1 HIS 16 HD2 0.03 0.04 0.04 -0.04 6.97 7.04 1ofiA1 HIS 16 HE1 -0.07 0.04 0.06 -0.04 7.75 7.74 1ofiA1 ILE 17 H 0.01 0.64 -0.60 -0.55 8.25 7.74 1ofiA1 ILE 17 HA 0.03 0.07 1.01 -0.75 4.18 4.53 1ofiA1 ILE 17 HB 0.01 0.06 -0.18 -0.04 1.89 1.74 1ofiA1 ILE 17 HG12 0.02 -0.05 -0.20 -0.04 1.49 1.21 1ofiA1 ILE 17 HG13 0.03 -0.02 -0.57 -0.04 1.21 0.61 1ofiA1 ILE 17 HG23 0.01 -0.03 -0.26 -0.04 0.93 0.62 1ofiA1 ILE 17 HD13 -0.02 -0.03 -0.29 -0.04 0.88 0.50 1ofiA1 ILE 18 H 0.02 0.06 0.08 -0.55 8.25 7.86 1ofiA1 ILE 18 HA -0.00 0.23 0.74 -0.75 4.18 4.39 1ofiA1 ILE 18 HB 0.02 -0.06 0.07 -0.04 1.89 1.89 1ofiA1 ILE 18 HG12 0.01 -0.12 -0.25 -0.04 1.49 1.09 1ofiA1 ILE 18 HG13 -0.00 -0.01 -0.01 -0.04 1.21 1.15 1ofiA1 ILE 18 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.71 1ofiA1 ILE 18 HD13 -0.00 0.07 -0.25 -0.04 0.88 0.66 1ofiA1 GLY 19 H -0.00 0.15 0.12 -0.55 8.43 8.15 1ofiA1 GLY 19 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.79 1ofiA1 GLY 19 HA3 -0.00 0.01 0.46 -0.51 4.01 3.97 1ofiA1 GLN 20 H 0.01 0.09 0.18 -0.55 8.47 8.20 1ofiA1 GLN 20 HA 0.01 -0.07 0.41 -0.75 4.36 3.96 1ofiA1 GLN 20 HB2 0.02 0.17 0.00 -0.04 2.15 2.30 1ofiA1 GLN 20 HB3 0.02 -0.14 0.08 -0.04 2.02 1.94 1ofiA1 GLN 20 HG2 0.02 0.16 -0.24 -0.04 2.40 2.30 1ofiA1 GLN 20 HG3 0.03 0.08 -0.02 -0.04 2.39 2.44 1ofiA1 GLN 20 HE21 0.03 0.57 0.20 -0.04 6.97 7.73 1ofiA1 GLN 20 HE22 0.03 0.62 0.19 -0.04 7.69 8.49 1ofiA1 ALA 21 H 0.01 0.09 -0.03 -0.55 8.40 7.91 1ofiA1 ALA 21 HA 0.00 0.21 0.36 -0.75 4.34 4.16 1ofiA1 ALA 21 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1ofiA1 ASP 22 H 0.01 0.11 -0.00 -0.55 8.40 7.97 1ofiA1 ASP 22 HA 0.01 0.14 0.40 -0.75 4.63 4.42 1ofiA1 ASP 22 HB2 0.02 -0.05 0.08 -0.04 2.71 2.72 1ofiA1 ASP 22 HB3 0.02 0.03 0.01 -0.04 2.70 2.72 1ofiA1 ALA 23 H 0.02 0.04 -0.36 -0.55 8.40 7.56 1ofiA1 ALA 23 HA 0.04 0.04 0.29 -0.75 4.34 3.95 1ofiA1 ALA 23 HB3 0.04 0.03 -0.07 -0.04 1.41 1.37 1ofiA1 LYS 24 H 0.02 0.48 -0.22 -0.55 8.42 8.14 1ofiA1 LYS 24 HA 0.01 -0.00 0.31 -0.75 4.32 3.89 1ofiA1 LYS 24 HB2 0.01 0.27 0.17 -0.04 1.87 2.28 1ofiA1 LYS 24 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.73 1ofiA1 LYS 24 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1ofiA1 LYS 24 HG3 -0.00 -0.07 -0.06 -0.04 1.46 1.29 1ofiA1 LYS 24 HD2 -0.00 -0.06 -0.11 -0.04 1.69 1.48 1ofiA1 LYS 24 HD3 -0.00 -0.03 -0.34 -0.04 1.68 1.27 1ofiA1 LYS 24 HE2 0.00 -0.14 -0.19 -0.04 2.99 2.62 1ofiA1 LYS 24 HE3 0.00 -0.01 -0.22 -0.04 2.99 2.72 1ofiA1 ARG 25 H 0.01 0.64 -0.22 -0.55 8.46 8.34 1ofiA1 ARG 25 HA 0.01 0.04 0.43 -0.75 4.34 4.06 1ofiA1 ARG 25 HB2 0.01 0.05 0.09 -0.04 1.90 2.01 1ofiA1 ARG 25 HB3 0.01 0.07 0.21 -0.04 1.80 2.05 1ofiA1 ARG 25 HG2 0.01 -0.00 -0.11 -0.04 1.67 1.53 1ofiA1 ARG 25 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 1ofiA1 ARG 25 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 1ofiA1 ARG 25 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 1ofiA1 ALA 26 H 0.02 0.78 0.06 -0.55 8.40 8.72 1ofiA1 ALA 26 HA 0.03 0.01 0.36 -0.75 4.34 3.99 1ofiA1 ALA 26 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1ofiA1 VAL 27 H 0.04 0.43 -0.15 -0.55 8.24 8.01 1ofiA1 VAL 27 HA 0.05 0.03 0.33 -0.75 4.13 3.79 1ofiA1 VAL 27 HB 0.04 0.02 -0.04 -0.04 2.12 2.10 1ofiA1 VAL 27 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 1ofiA1 VAL 27 HG23 0.01 0.05 -0.15 -0.04 0.95 0.82 1ofiA1 ALA 28 H 0.02 0.28 -0.77 -0.55 8.40 7.38 1ofiA1 ALA 28 HA 0.01 0.00 0.36 -0.75 4.34 3.96 1ofiA1 ALA 28 HB3 0.00 0.06 0.20 -0.04 1.41 1.64 1ofiA1 ILE 29 H 0.03 0.53 0.01 -0.55 8.25 8.26 1ofiA1 ILE 29 HA 0.03 -0.01 0.50 -0.75 4.18 3.95 1ofiA1 ILE 29 HB 0.03 0.10 0.25 -0.04 1.89 2.24 1ofiA1 ILE 29 HG12 0.02 -0.06 0.05 -0.04 1.49 1.46 1ofiA1 ILE 29 HG13 0.02 0.09 0.08 -0.04 1.21 1.36 1ofiA1 ILE 29 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.83 1ofiA1 ILE 29 HD13 0.02 -0.02 0.00 -0.04 0.88 0.85 1ofiA1 ALA 30 H 0.04 0.45 0.07 -0.55 8.40 8.42 1ofiA1 ALA 30 HA 0.06 -0.02 0.31 -0.75 4.34 3.93 1ofiA1 ALA 30 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 1ofiA1 LEU 31 H 0.05 0.37 -0.63 -0.55 8.37 7.61 1ofiA1 LEU 31 HA 0.07 0.11 0.52 -0.75 4.35 4.29 1ofiA1 LEU 31 HB2 0.04 -0.03 -0.00 -0.04 1.64 1.60 1ofiA1 LEU 31 HB3 0.03 0.02 -0.01 -0.04 1.64 1.63 1ofiA1 LEU 31 HG 0.05 -0.00 -0.09 -0.04 1.64 1.55 1ofiA1 LEU 31 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 1ofiA1 LEU 31 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.74 1ofiA1 ARG 32 H 0.06 0.55 -0.03 -0.55 8.46 8.48 1ofiA1 ARG 32 HA 0.09 0.12 0.51 -0.75 4.34 4.30 1ofiA1 ARG 32 HB2 0.03 -0.01 0.16 -0.04 1.90 2.03 1ofiA1 ARG 32 HB3 0.08 0.01 0.24 -0.04 1.80 2.08 1ofiA1 ARG 32 HG2 0.06 -0.11 0.06 -0.04 1.67 1.63 1ofiA1 ARG 32 HG3 0.22 -0.02 -0.12 -0.04 1.67 1.70 1ofiA1 ARG 32 HD2 -0.09 0.13 0.10 -0.04 3.22 3.32 1ofiA1 ARG 32 HD3 -0.12 -0.18 0.17 -0.04 3.22 3.06 1ofiA1 ASN 33 H 0.10 0.42 -0.10 -0.55 8.53 8.40 1ofiA1 ASN 33 HA 0.12 -0.09 0.34 -0.75 4.76 4.37 1ofiA1 ASN 33 HB2 0.07 0.20 0.05 -0.04 2.88 3.17 1ofiA1 ASN 33 HB3 0.06 0.03 -0.07 -0.04 2.79 2.76 1ofiA1 ASN 33 HD21 0.05 -0.04 -0.02 -0.04 7.03 6.98 1ofiA1 ASN 33 HD22 0.06 -0.03 0.03 -0.04 7.74 7.75 1ofiA1 ARG 34 H 0.10 0.27 -0.37 -0.55 8.46 7.91 1ofiA1 ARG 34 HA 0.04 0.03 0.30 -0.75 4.34 3.95 1ofiA1 ARG 34 HB2 0.08 -0.03 0.12 -0.04 1.90 2.03 1ofiA1 ARG 34 HB3 0.11 0.07 -0.01 -0.04 1.80 1.93 1ofiA1 ARG 34 HG2 0.06 -0.02 0.04 -0.04 1.67 1.71 1ofiA1 ARG 34 HG3 0.04 0.00 0.04 -0.04 1.67 1.71 1ofiA1 ARG 34 HD2 0.03 0.09 0.15 -0.04 3.22 3.45 1ofiA1 ARG 34 HD3 0.06 -0.14 0.06 -0.04 3.22 3.16 1ofiA1 TRP 35 H 0.28 0.33 -0.47 -0.55 7.97 7.55 1ofiA1 TRP 35 HA -0.00 0.05 0.47 -0.75 4.62 4.38 1ofiA1 TRP 35 HB2 0.00 -0.04 0.06 -0.04 3.23 3.20 1ofiA1 TRP 35 HB3 0.00 0.20 0.18 -0.04 3.23 3.57 1ofiA1 TRP 35 HD1 -0.00 0.03 -0.05 -0.04 7.22 7.16 1ofiA1 TRP 35 HE1 -0.00 -0.04 -0.01 -0.04 10.20 10.10 1ofiA1 TRP 35 HE3 0.00 0.03 -0.20 -0.04 7.59 7.38 1ofiA1 TRP 35 HZ2 0.00 -0.04 -0.00 -0.04 7.44 7.35 1ofiA1 TRP 35 HZ3 0.00 -0.11 -0.04 -0.04 7.13 6.93 1ofiA1 TRP 35 HH2 0.00 -0.09 -0.01 -0.04 7.19 7.04 1ofiA1 ARG 36 H 0.23 0.14 0.04 -0.55 8.46 8.32 1ofiA1 ARG 36 HA -0.33 -0.07 0.47 -0.75 4.34 3.66 1ofiA1 ARG 36 HB2 0.08 -0.02 0.21 -0.04 1.90 2.13 1ofiA1 ARG 36 HB3 0.01 -0.10 0.01 -0.04 1.80 1.69 1ofiA1 ARG 36 HG2 0.27 -0.04 0.00 -0.04 1.67 1.86 1ofiA1 ARG 36 HG3 0.44 0.08 -0.10 -0.04 1.67 2.06 1ofiA1 ARG 36 HD2 0.12 -0.02 -0.06 -0.04 3.22 3.22 1ofiA1 ARG 36 HD3 0.10 -0.03 -0.02 -0.04 3.22 3.23 1ofiA1 ARG 37 H -0.04 0.38 0.08 -0.55 8.46 8.33 1ofiA1 ARG 37 HA -0.10 -0.15 0.42 -0.75 4.34 3.76 1ofiA1 ARG 37 HB2 -0.04 -0.10 0.08 -0.04 1.90 1.80 1ofiA1 ARG 37 HB3 -0.05 0.17 0.02 -0.04 1.80 1.90 1ofiA1 ARG 37 HG2 -0.13 0.08 -0.12 -0.04 1.67 1.46 1ofiA1 ARG 37 HG3 -0.10 -0.07 0.20 -0.04 1.67 1.66 1ofiA1 ARG 37 HD2 -0.06 -0.03 -0.06 -0.04 3.22 3.03 1ofiA1 ARG 37 HD3 -0.10 -0.02 -0.06 -0.04 3.22 3.00 1ofiA1 MET 38 H -0.11 0.05 0.13 -0.55 8.47 7.98 1ofiA1 MET 38 HA -0.12 -0.06 0.38 -0.75 4.52 3.96 1ofiA1 MET 38 HB2 -0.11 0.01 -0.27 -0.04 2.15 1.73 1ofiA1 MET 38 HB3 -0.19 0.52 0.35 -0.04 2.03 2.66 1ofiA1 MET 38 HG2 -0.12 -0.05 0.01 -0.04 2.63 2.44 1ofiA1 MET 38 HG3 -0.09 -0.15 0.11 -0.04 2.56 2.39 1ofiA1 MET 38 HE3 -0.04 -0.04 0.03 -0.04 2.10 2.01 1ofiA1 GLN 39 H -0.28 0.42 -1.07 -0.55 8.47 7.00 1ofiA1 GLN 39 HA -0.28 0.03 0.68 -0.75 4.36 4.03 1ofiA1 GLN 39 HB2 -0.75 0.53 0.24 -0.04 2.15 2.13 1ofiA1 GLN 39 HB3 -0.38 -0.16 0.05 -0.04 2.02 1.50 1ofiA1 GLN 39 HG2 -0.63 -0.12 0.05 -0.04 2.40 1.67 1ofiA1 GLN 39 HG3 -0.29 -0.14 0.10 -0.04 2.39 2.02 1ofiA1 GLN 39 HE21 -0.04 -0.01 0.02 -0.04 6.97 6.91 1ofiA1 GLN 39 HE22 -0.09 -0.12 0.03 -0.04 7.69 7.46 1ofiA1 LEU 40 H -0.16 -0.05 -0.05 -0.55 8.37 7.56 1ofiA1 LEU 40 HA -0.09 0.03 0.33 -0.75 4.35 3.86 1ofiA1 LEU 40 HB2 -0.07 -0.03 -0.11 -0.04 1.64 1.39 1ofiA1 LEU 40 HB3 -0.05 -0.18 -0.00 -0.04 1.64 1.37 1ofiA1 LEU 40 HG -0.09 0.08 0.02 -0.04 1.64 1.60 1ofiA1 LEU 40 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.80 1ofiA1 LEU 40 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 1ofiA1 GLN 41 H -0.04 0.01 0.09 -0.55 8.47 7.99 1ofiA1 GLN 41 HA -0.04 0.28 0.46 -0.75 4.36 4.31 1ofiA1 GLN 41 HB2 -0.02 -0.07 0.09 -0.04 2.15 2.11 1ofiA1 GLN 41 HB3 -0.02 -0.13 0.20 -0.04 2.02 2.03 1ofiA1 GLN 41 HG2 -0.03 -0.00 0.07 -0.04 2.40 2.40 1ofiA1 GLN 41 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.38 1ofiA1 GLN 41 HE21 -0.02 0.03 0.00 -0.04 6.97 6.94 1ofiA1 GLN 41 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.61 1ofiA1 GLU 42 H -0.02 0.12 0.14 -0.55 8.60 8.29 1ofiA1 GLU 42 HA -0.01 0.11 0.37 -0.75 4.29 4.00 1ofiA1 GLU 42 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 1ofiA1 GLU 42 HB3 -0.00 -0.04 0.16 -0.04 1.99 2.06 1ofiA1 GLU 42 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.25 1ofiA1 GLU 42 HG3 0.00 0.03 -0.37 -0.04 2.34 1.96 1ofiA1 PRO 43 HA 0.05 0.22 0.84 -0.51 4.44 5.03 1ofiA1 PRO 43 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 1ofiA1 PRO 43 HB3 0.02 0.06 0.06 -0.04 2.02 2.13 1ofiA1 PRO 43 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 1ofiA1 PRO 43 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1ofiA1 PRO 43 HD2 0.00 -0.04 0.01 -0.04 3.68 3.61 1ofiA1 PRO 43 HD3 -0.00 0.05 0.11 -0.04 3.65 3.76 1ofiA1 LEU 44 H 0.01 0.11 -0.05 -0.55 8.37 7.89 1ofiA1 LEU 44 HA 0.01 0.08 0.48 -0.75 4.35 4.16 1ofiA1 LEU 44 HB2 -0.01 -0.06 0.05 -0.04 1.64 1.58 1ofiA1 LEU 44 HB3 -0.01 0.05 0.02 -0.04 1.64 1.66 1ofiA1 LEU 44 HG -0.00 -0.05 0.02 -0.04 1.64 1.57 1ofiA1 LEU 44 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1ofiA1 LEU 44 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 1ofiA1 ARG 45 H 0.01 0.42 -0.40 -0.55 8.46 7.94 1ofiA1 ARG 45 HA -0.05 -0.08 0.45 -0.75 4.34 3.91 1ofiA1 ARG 45 HB2 -0.03 0.23 -0.14 -0.04 1.90 1.92 1ofiA1 ARG 45 HB3 -0.00 0.02 -0.08 -0.04 1.80 1.69 1ofiA1 ARG 45 HG2 -0.08 0.08 0.02 -0.04 1.67 1.64 1ofiA1 ARG 45 HG3 -0.09 -0.39 0.10 -0.04 1.67 1.25 1ofiA1 ARG 45 HD2 -0.08 0.14 0.06 -0.04 3.22 3.30 1ofiA1 ARG 45 HD3 -0.06 0.09 -0.10 -0.04 3.22 3.12 1ofiA1 HIS 46 H 0.13 0.12 -0.27 -0.55 8.41 7.84 1ofiA1 HIS 46 HA 0.16 0.19 0.57 -0.75 4.63 4.79 1ofiA1 HIS 46 HB2 0.05 -0.03 0.04 -0.04 3.26 3.27 1ofiA1 HIS 46 HB3 0.04 0.05 0.09 -0.04 3.20 3.34 1ofiA1 HIS 46 HD2 0.03 -0.04 -0.05 -0.04 6.97 6.86 1ofiA1 HIS 46 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.64 1ofiA1 GLU 47 H 0.06 0.12 -0.09 -0.55 8.60 8.15 1ofiA1 GLU 47 HA -0.09 0.07 0.39 -0.75 4.29 3.91 1ofiA1 GLU 47 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 1ofiA1 GLU 47 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 1ofiA1 GLU 47 HG2 0.04 0.28 0.07 -0.04 2.34 2.70 1ofiA1 GLU 47 HG3 0.02 -0.16 -0.15 -0.04 2.34 2.00 1ofiA1 VAL 48 H 0.03 0.27 -0.18 -0.55 8.24 7.80 1ofiA1 VAL 48 HA 0.02 -0.01 0.60 -0.75 4.13 3.99 1ofiA1 VAL 48 HB 0.01 -0.12 0.08 -0.04 2.12 2.05 1ofiA1 VAL 48 HG13 -0.01 0.06 0.04 -0.04 0.97 1.02 1ofiA1 VAL 48 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 1ofiA1 THR 49 H 0.03 0.04 0.20 -0.55 8.28 8.01 1ofiA1 THR 49 HA 0.19 0.32 1.02 -0.75 4.39 5.17 1ofiA1 THR 49 HB -0.01 0.20 0.22 -0.04 4.32 4.69 1ofiA1 THR 49 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.08 1ofiA1 PRO 50 HA 0.08 -0.02 0.40 -0.51 4.44 4.39 1ofiA1 PRO 50 HB2 0.12 -0.01 0.04 -0.04 2.28 2.39 1ofiA1 PRO 50 HB3 0.11 -0.08 0.02 -0.04 2.02 2.03 1ofiA1 PRO 50 HG2 0.16 0.18 -0.37 -0.04 2.03 1.96 1ofiA1 PRO 50 HG3 0.16 0.07 -0.02 -0.04 2.03 2.20 1ofiA1 PRO 50 HD2 0.07 0.19 0.27 -0.04 3.68 4.17 1ofiA1 PRO 50 HD3 0.23 0.21 0.35 -0.04 3.65 4.40 1ofiA1 LYS 51 H 0.06 0.11 0.06 -0.55 8.42 8.10 1ofiA1 LYS 51 HA 0.03 0.22 0.84 -0.75 4.32 4.66 1ofiA1 LYS 51 HB2 0.04 -0.08 0.22 -0.04 1.87 2.01 1ofiA1 LYS 51 HB3 0.03 -0.07 0.16 -0.04 1.79 1.88 1ofiA1 LYS 51 HG2 0.04 0.08 -0.06 -0.04 1.46 1.48 1ofiA1 LYS 51 HG3 0.03 -0.10 0.02 -0.04 1.46 1.38 1ofiA1 LYS 51 HD2 0.02 -0.09 0.04 -0.04 1.69 1.61 1ofiA1 LYS 51 HD3 0.02 0.23 -0.02 -0.04 1.68 1.87 1ofiA1 LYS 51 HE2 0.02 0.15 -0.01 -0.04 2.99 3.11 1ofiA1 LYS 51 HE3 0.02 -0.12 0.00 -0.04 2.99 2.85 1ofiA1 ASN 52 H 0.06 0.31 -0.19 -0.55 8.53 8.16 1ofiA1 ASN 52 HA 0.11 -0.10 0.42 -0.75 4.76 4.44 1ofiA1 ASN 52 HB2 0.05 0.29 0.18 -0.04 2.88 3.36 1ofiA1 ASN 52 HB3 0.15 0.20 0.28 -0.04 2.79 3.37 1ofiA1 ASN 52 HD21 -0.01 0.15 0.10 -0.04 7.03 7.23 1ofiA1 ASN 52 HD22 -0.03 0.23 0.15 -0.04 7.74 8.05 1ofiA1 ILE 53 H 0.10 0.38 0.39 -0.55 8.25 8.58 1ofiA1 ILE 53 HA 0.05 0.46 1.16 -0.75 4.18 5.09 1ofiA1 ILE 53 HB 0.10 -0.07 0.08 -0.04 1.89 1.96 1ofiA1 ILE 53 HG12 0.05 -0.05 -0.12 -0.04 1.49 1.33 1ofiA1 ILE 53 HG13 0.06 0.19 -0.28 -0.04 1.21 1.15 1ofiA1 ILE 53 HG23 0.07 -0.06 -0.25 -0.04 0.93 0.65 1ofiA1 ILE 53 HD13 0.07 -0.02 -0.21 -0.04 0.88 0.68 1ofiA1 LEU 54 H 0.03 0.49 0.27 -0.55 8.37 8.62 1ofiA1 LEU 54 HA 0.05 0.17 0.98 -0.75 4.35 4.79 1ofiA1 LEU 54 HB2 0.01 0.09 -0.03 -0.04 1.64 1.67 1ofiA1 LEU 54 HB3 -0.02 0.03 0.21 -0.04 1.64 1.82 1ofiA1 LEU 54 HG -0.01 -0.04 -0.32 -0.04 1.64 1.24 1ofiA1 LEU 54 HD13 0.15 0.02 -0.07 -0.04 0.93 0.99 1ofiA1 LEU 54 HD23 -0.22 -0.01 -0.07 -0.04 0.89 0.54 1ofiA1 MET 55 H 0.08 0.84 0.36 -0.55 8.47 9.20 1ofiA1 MET 55 HA 0.08 0.09 0.80 -0.75 4.52 4.73 1ofiA1 MET 55 HB2 0.18 -0.08 0.07 -0.04 2.15 2.28 1ofiA1 MET 55 HB3 0.14 -0.12 -0.02 -0.04 2.03 1.98 1ofiA1 MET 55 HG2 0.12 -0.00 -0.13 -0.04 2.63 2.58 1ofiA1 MET 55 HG3 0.20 0.06 -0.11 -0.04 2.56 2.67 1ofiA1 MET 55 HE3 0.23 -0.01 -0.08 -0.04 2.10 2.20 1ofiA1 ILE 56 H 0.07 0.25 0.19 -0.55 8.25 8.21 1ofiA1 ILE 56 HA 0.21 0.27 0.96 -0.75 4.18 4.86 1ofiA1 ILE 56 HB 0.03 0.03 0.23 -0.04 1.89 2.14 1ofiA1 ILE 56 HG12 0.04 -0.02 -0.35 -0.04 1.49 1.11 1ofiA1 ILE 56 HG13 -0.00 0.06 -0.54 -0.04 1.21 0.69 1ofiA1 ILE 56 HG23 0.12 -0.03 -0.22 -0.04 0.93 0.77 1ofiA1 ILE 56 HD13 -0.25 0.01 -0.10 -0.04 0.88 0.49 1ofiA1 GLY 57 H 0.13 0.77 0.43 -0.55 8.43 9.21 1ofiA1 GLY 57 HA2 0.07 0.19 0.47 -0.51 4.01 4.23 1ofiA1 GLY 57 HA3 0.07 -0.08 0.29 -0.51 4.01 3.78 1ofiA1 PRO 58 HA 0.05 0.09 0.54 -0.51 4.44 4.61 1ofiA1 PRO 58 HB2 0.03 0.05 0.04 -0.04 2.28 2.36 1ofiA1 PRO 58 HB3 0.03 0.05 0.16 -0.04 2.02 2.21 1ofiA1 PRO 58 HG2 0.03 0.03 0.07 -0.04 2.03 2.11 1ofiA1 PRO 58 HG3 0.04 0.11 0.02 -0.04 2.03 2.16 1ofiA1 PRO 58 HD2 0.04 0.07 -0.08 -0.04 3.68 3.68 1ofiA1 PRO 58 HD3 0.05 0.26 0.14 -0.04 3.65 4.06 1ofiA1 THR 59 H 0.03 0.18 0.10 -0.55 8.28 8.05 1ofiA1 THR 59 HA 0.05 0.02 0.41 -0.75 4.39 4.12 1ofiA1 THR 59 HB 0.04 -0.00 -0.45 -0.04 4.32 3.86 1ofiA1 THR 59 HG23 0.03 -0.00 0.04 -0.04 1.22 1.24 1ofiA1 GLY 60 H 0.05 0.16 0.17 -0.55 8.43 8.27 1ofiA1 GLY 60 HA2 0.06 0.04 0.43 -0.51 4.01 4.04 1ofiA1 GLY 60 HA3 0.08 -0.18 0.57 -0.51 4.01 3.97 1ofiA1 VAL 61 H 0.06 0.08 -0.22 -0.55 8.24 7.62 1ofiA1 VAL 61 HA 0.07 0.22 0.88 -0.75 4.13 4.54 1ofiA1 VAL 61 HB 0.04 0.20 0.07 -0.04 2.12 2.39 1ofiA1 VAL 61 HG13 0.04 0.02 -0.22 -0.04 0.97 0.78 1ofiA1 VAL 61 HG23 0.06 0.00 -0.29 -0.04 0.95 0.68 1ofiA1 GLY 62 H 0.05 -0.13 0.01 -0.55 8.43 7.82 1ofiA1 GLY 62 HA2 0.02 -0.01 0.27 -0.51 4.01 3.78 1ofiA1 GLY 62 HA3 0.03 0.39 0.70 -0.51 4.01 4.62 1ofiA1 LYS 63 H 0.07 0.11 -0.07 -0.55 8.42 7.96 1ofiA1 LYS 63 HA 0.09 0.12 0.20 -0.75 4.32 3.98 1ofiA1 LYS 63 HB2 0.18 -0.05 -0.06 -0.04 1.87 1.91 1ofiA1 LYS 63 HB3 0.26 0.07 -0.02 -0.04 1.79 2.06 1ofiA1 LYS 63 HG2 0.11 0.01 -0.14 -0.04 1.46 1.39 1ofiA1 LYS 63 HG3 0.10 -0.03 -0.11 -0.04 1.46 1.38 1ofiA1 LYS 63 HD2 0.16 -0.02 -0.16 -0.04 1.69 1.63 1ofiA1 LYS 63 HD3 0.11 0.04 -0.17 -0.04 1.68 1.62 1ofiA1 LYS 63 HE2 0.10 0.30 -0.02 -0.04 2.99 3.32 1ofiA1 LYS 63 HE3 0.09 0.19 -0.25 -0.04 2.99 2.98 1ofiA1 THR 64 H -0.03 -0.13 -0.57 -0.55 8.28 7.01 1ofiA1 THR 64 HA -0.67 0.28 0.86 -0.75 4.39 4.10 1ofiA1 THR 64 HB -0.10 -0.02 -0.02 -0.04 4.32 4.14 1ofiA1 THR 64 HG23 -0.33 0.04 -0.09 -0.04 1.22 0.80 1ofiA1 GLU 65 H -0.07 -0.05 -0.07 -0.55 8.60 7.87 1ofiA1 GLU 65 HA -0.12 0.09 0.31 -0.75 4.29 3.82 1ofiA1 GLU 65 HB2 -0.03 -0.03 0.14 -0.04 2.09 2.13 1ofiA1 GLU 65 HB3 -0.04 0.14 -0.13 -0.04 1.99 1.93 1ofiA1 GLU 65 HG2 -0.02 -0.16 0.03 -0.04 2.34 2.15 1ofiA1 GLU 65 HG3 0.01 0.08 -0.00 -0.04 2.34 2.39 1ofiA1 ILE 66 H -0.06 0.37 -0.20 -0.55 8.25 7.82 1ofiA1 ILE 66 HA -0.06 0.09 0.25 -0.75 4.18 3.70 1ofiA1 ILE 66 HB -0.00 -0.03 -0.12 -0.04 1.89 1.70 1ofiA1 ILE 66 HG12 -0.01 0.06 -0.11 -0.04 1.49 1.40 1ofiA1 ILE 66 HG13 -0.01 0.14 -0.01 -0.04 1.21 1.28 1ofiA1 ILE 66 HG23 -0.00 0.02 -0.25 -0.04 0.93 0.66 1ofiA1 ILE 66 HD13 0.03 -0.03 -0.23 -0.04 0.88 0.61 1ofiA1 ALA 67 H -0.13 0.09 -0.46 -0.55 8.40 7.36 1ofiA1 ALA 67 HA -0.03 0.07 0.28 -0.75 4.34 3.91 1ofiA1 ALA 67 HB3 -0.09 0.04 0.05 -0.04 1.41 1.36 1ofiA1 ARG 68 H -0.37 0.63 -0.08 -0.55 8.46 8.09 1ofiA1 ARG 68 HA -1.41 0.05 0.38 -0.75 4.34 2.61 1ofiA1 ARG 68 HB2 -0.33 -0.02 0.02 -0.04 1.90 1.53 1ofiA1 ARG 68 HB3 -0.27 0.03 0.01 -0.04 1.80 1.53 1ofiA1 ARG 68 HG2 -0.27 0.04 -0.03 -0.04 1.67 1.37 1ofiA1 ARG 68 HG3 -0.31 -0.01 -0.02 -0.04 1.67 1.29 1ofiA1 ARG 68 HD2 -0.11 -0.02 -0.08 -0.04 3.22 2.97 1ofiA1 ARG 68 HD3 -0.06 0.03 -0.05 -0.04 3.22 3.09 1ofiA1 ARG 69 H -0.25 0.73 -0.17 -0.55 8.46 8.21 1ofiA1 ARG 69 HA -0.23 0.05 0.55 -0.75 4.34 3.96 1ofiA1 ARG 69 HB2 -0.14 0.07 0.05 -0.04 1.90 1.84 1ofiA1 ARG 69 HB3 -0.18 -0.01 -0.08 -0.04 1.80 1.49 1ofiA1 ARG 69 HG2 -0.17 -0.01 -0.03 -0.04 1.67 1.42 1ofiA1 ARG 69 HG3 -0.13 -0.06 -0.12 -0.04 1.67 1.32 1ofiA1 ARG 69 HD2 -0.59 0.02 0.00 -0.04 3.22 2.61 1ofiA1 ARG 69 HD3 -0.29 0.01 -0.00 -0.04 3.22 2.90 1ofiA1 LEU 70 H -0.16 0.70 -0.02 -0.55 8.37 8.35 1ofiA1 LEU 70 HA -0.07 0.03 0.39 -0.75 4.35 3.94 1ofiA1 LEU 70 HB2 -0.04 -0.04 0.01 -0.04 1.64 1.53 1ofiA1 LEU 70 HB3 -0.06 0.06 0.06 -0.04 1.64 1.66 1ofiA1 LEU 70 HG -0.02 -0.01 -0.06 -0.04 1.64 1.51 1ofiA1 LEU 70 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 1ofiA1 LEU 70 HD23 0.02 0.01 -0.34 -0.04 0.89 0.54 1ofiA1 ALA 71 H -0.23 0.36 -0.32 -0.55 8.40 7.66 1ofiA1 ALA 71 HA -0.03 0.11 0.32 -0.75 4.34 3.99 1ofiA1 ALA 71 HB3 -0.23 0.08 0.05 -0.04 1.41 1.27 1ofiA1 LYS 72 H -0.19 0.24 -0.34 -0.55 8.42 7.58 1ofiA1 LYS 72 HA -0.07 0.05 0.49 -0.75 4.32 4.04 1ofiA1 LYS 72 HB2 -0.16 0.10 0.18 -0.04 1.87 1.95 1ofiA1 LYS 72 HB3 -0.15 0.09 0.13 -0.04 1.79 1.82 1ofiA1 LYS 72 HG2 -0.11 -0.05 -0.00 -0.04 1.46 1.26 1ofiA1 LYS 72 HG3 -0.07 0.00 0.02 -0.04 1.46 1.37 1ofiA1 LYS 72 HD2 -0.05 0.02 0.05 -0.04 1.69 1.67 1ofiA1 LYS 72 HD3 -0.09 -0.01 0.02 -0.04 1.68 1.57 1ofiA1 LYS 72 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.87 1ofiA1 LYS 72 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1ofiA1 LEU 73 H -0.09 0.53 -0.18 -0.55 8.37 8.09 1ofiA1 LEU 73 HA -0.04 0.05 0.53 -0.75 4.35 4.14 1ofiA1 LEU 73 HB2 -0.04 -0.08 0.13 -0.04 1.64 1.61 1ofiA1 LEU 73 HB3 -0.07 -0.00 0.08 -0.04 1.64 1.61 1ofiA1 LEU 73 HG -0.05 0.27 0.06 -0.04 1.64 1.88 1ofiA1 LEU 73 HD13 -0.03 -0.02 -0.20 -0.04 0.93 0.65 1ofiA1 LEU 73 HD23 -0.04 -0.04 -0.09 -0.04 0.89 0.67 1ofiA1 ALA 74 H -0.04 0.10 -0.89 -0.55 8.40 7.03 1ofiA1 ALA 74 HA 0.00 0.13 0.79 -0.75 4.34 4.50 1ofiA1 ALA 74 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 1ofiA1 ASN 75 H -0.02 0.18 -0.23 -0.55 8.53 7.92 1ofiA1 ASN 75 HA -0.00 -0.06 0.34 -0.75 4.76 4.28 1ofiA1 ASN 75 HB2 0.01 0.15 -0.15 -0.04 2.88 2.85 1ofiA1 ASN 75 HB3 0.01 -0.08 0.19 -0.04 2.79 2.87 1ofiA1 ASN 75 HD21 0.00 -0.06 -0.03 -0.04 7.03 6.90 1ofiA1 ASN 75 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 1ofiA1 ALA 76 H 0.01 0.41 -0.13 -0.55 8.40 8.15 1ofiA1 ALA 76 HA 0.03 0.27 1.07 -0.75 4.34 4.97 1ofiA1 ALA 76 HB3 0.05 0.06 0.02 -0.04 1.41 1.50 1ofiA1 PRO 77 HA 0.05 -0.00 0.38 -0.51 4.44 4.36 1ofiA1 PRO 77 HB2 0.02 -0.03 0.21 -0.04 2.28 2.43 1ofiA1 PRO 77 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 1ofiA1 PRO 77 HG2 0.01 -0.04 -0.15 -0.04 2.03 1.82 1ofiA1 PRO 77 HG3 0.01 0.04 0.05 -0.04 2.03 2.10 1ofiA1 PRO 77 HD2 0.03 0.28 0.03 -0.04 3.68 3.98 1ofiA1 PRO 77 HD3 0.03 0.26 0.20 -0.04 3.65 4.09 1ofiA1 PHE 78 H 0.16 0.11 0.30 -0.55 8.34 8.36 1ofiA1 PHE 78 HA -0.02 0.32 0.95 -0.75 4.62 5.12 1ofiA1 PHE 78 HB2 -0.02 0.14 0.07 -0.04 3.15 3.30 1ofiA1 PHE 78 HB3 -0.02 -0.07 0.07 -0.04 3.06 3.00 1ofiA1 PHE 78 HD2 -0.02 0.03 -0.13 -0.04 7.28 7.12 1ofiA1 PHE 78 HE2 -0.02 -0.07 -0.20 -0.04 7.38 7.05 1ofiA1 PHE 78 HZ -0.22 -0.13 -0.17 -0.04 7.32 6.75 1ofiA1 ILE 79 H -1.09 0.35 0.26 -0.55 8.25 7.22 1ofiA1 ILE 79 HA -0.20 0.03 0.56 -0.75 4.18 3.81 1ofiA1 ILE 79 HB -0.10 0.10 0.02 -0.04 1.89 1.87 1ofiA1 ILE 79 HG12 -0.06 0.01 -0.05 -0.04 1.49 1.35 1ofiA1 ILE 79 HG13 -0.12 -0.07 -0.39 -0.04 1.21 0.59 1ofiA1 ILE 79 HG23 -0.18 0.03 -0.04 -0.04 0.93 0.70 1ofiA1 ILE 79 HD13 -0.04 -0.10 0.08 -0.04 0.88 0.78 1ofiA1 LYS 80 H -0.11 0.22 0.21 -0.55 8.42 8.19 1ofiA1 LYS 80 HA -0.04 0.30 1.11 -0.75 4.32 4.93 1ofiA1 LYS 80 HB2 0.06 0.01 -0.02 -0.04 1.87 1.88 1ofiA1 LYS 80 HB3 0.04 -0.00 0.07 -0.04 1.79 1.86 1ofiA1 LYS 80 HG2 0.12 -0.03 -0.22 -0.04 1.46 1.30 1ofiA1 LYS 80 HG3 0.39 -0.01 0.03 -0.04 1.46 1.83 1ofiA1 LYS 80 HD2 0.12 0.01 -0.06 -0.04 1.69 1.73 1ofiA1 LYS 80 HD3 0.09 0.03 -0.07 -0.04 1.68 1.69 1ofiA1 LYS 80 HE2 0.13 -0.02 -0.10 -0.04 2.99 2.96 1ofiA1 LYS 80 HE3 0.31 -0.06 -0.07 -0.04 2.99 3.13 1ofiA1 VAL 81 H 0.06 0.55 0.39 -0.55 8.24 8.70 1ofiA1 VAL 81 HA 0.03 0.11 0.67 -0.75 4.13 4.18 1ofiA1 VAL 81 HB 0.15 0.00 -0.03 -0.04 2.12 2.20 1ofiA1 VAL 81 HG13 0.06 -0.00 -0.28 -0.04 0.97 0.70 1ofiA1 VAL 81 HG23 0.13 0.02 -0.11 -0.04 0.95 0.94 1ofiA1 GLU 82 H -0.02 0.19 0.11 -0.55 8.60 8.34 1ofiA1 GLU 82 HA 0.03 0.10 0.73 -0.75 4.29 4.40 1ofiA1 GLU 82 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 1ofiA1 GLU 82 HB3 -0.05 -0.00 0.14 -0.04 1.99 2.04 1ofiA1 GLU 82 HG2 -0.01 -0.19 -0.11 -0.04 2.34 1.98 1ofiA1 GLU 82 HG3 0.00 0.02 -0.06 -0.04 2.34 2.27 1ofiA1 ALA 83 H 0.04 0.73 0.18 -0.55 8.40 8.80 1ofiA1 ALA 83 HA 0.20 0.08 0.28 -0.75 4.34 4.15 1ofiA1 ALA 83 HB3 0.03 0.04 -0.09 -0.04 1.41 1.35 1ofiA1 THR 84 H 0.02 0.03 -0.42 -0.55 8.28 7.36 1ofiA1 THR 84 HA 0.05 0.14 0.38 -0.75 4.39 4.20 1ofiA1 THR 84 HB -0.01 0.01 0.04 -0.04 4.32 4.31 1ofiA1 THR 84 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 1ofiA1 LYS 85 H -0.11 0.70 -0.27 -0.55 8.42 8.19 1ofiA1 LYS 85 HA -0.22 -0.01 0.35 -0.75 4.32 3.69 1ofiA1 LYS 85 HB2 -0.33 -0.13 0.16 -0.04 1.87 1.53 1ofiA1 LYS 85 HB3 -1.21 0.10 0.02 -0.04 1.79 0.65 1ofiA1 LYS 85 HG2 -0.73 0.04 -0.10 -0.04 1.46 0.62 1ofiA1 LYS 85 HG3 -0.31 -0.02 0.10 -0.04 1.46 1.18 1ofiA1 LYS 85 HD2 -0.22 -0.07 0.04 -0.04 1.69 1.40 1ofiA1 LYS 85 HD3 -0.45 0.01 -0.03 -0.04 1.68 1.17 1ofiA1 LYS 85 HE2 -0.19 0.00 -0.03 -0.04 2.99 2.73 1ofiA1 LYS 85 HE3 -0.15 0.00 0.01 -0.04 2.99 2.81 1ofiA1 PHE 86 H 0.07 0.26 -0.62 -0.55 8.34 7.50 1ofiA1 PHE 86 HA -0.00 0.19 0.87 -0.75 4.62 4.92 1ofiA1 PHE 86 HB2 -0.00 0.01 0.05 -0.04 3.15 3.17 1ofiA1 PHE 86 HB3 -0.00 0.08 0.17 -0.04 3.06 3.26 1ofiA1 PHE 86 HD2 -0.00 0.38 0.00 -0.04 7.28 7.62 1ofiA1 PHE 86 HE2 0.00 -0.10 -0.24 -0.04 7.38 7.00 1ofiA1 PHE 86 HZ 0.00 -0.05 -0.11 -0.04 7.32 7.12 1ofiA1 THR 87 H 0.03 0.73 -0.15 -0.55 8.28 8.35 1ofiA1 THR 87 HA 0.06 0.01 0.28 -0.75 4.39 3.98 1ofiA1 THR 87 HB 0.01 -0.06 0.04 -0.04 4.32 4.27 1ofiA1 THR 87 HG23 0.02 0.01 0.12 -0.04 1.22 1.33 1ofiA1 GLU 88 H 0.02 0.07 -0.51 -0.55 8.60 7.64 1ofiA1 GLU 88 HA 0.03 0.16 0.27 -0.75 4.29 4.00 1ofiA1 GLU 88 HB2 0.01 0.13 -0.15 -0.04 2.09 2.04 1ofiA1 GLU 88 HB3 0.00 -0.04 -0.13 -0.04 1.99 1.78 1ofiA1 GLU 88 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.28 1ofiA1 GLU 88 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 1ofiA1 VAL 92 HA 0.01 -0.05 0.15 -0.75 4.13 3.48 1ofiA1 VAL 92 HB 0.00 -0.00 -0.01 -0.04 2.12 2.07 1ofiA1 VAL 92 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 1ofiA1 VAL 92 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 1ofiA1 GLY 93 H 0.01 0.14 0.10 -0.55 8.43 8.13 1ofiA1 GLY 93 HA2 0.00 -0.00 0.33 -0.51 4.01 3.83 1ofiA1 GLY 93 HA3 0.01 -0.09 0.39 -0.51 4.01 3.80 1ofiA1 LYS 94 H 0.01 -0.01 0.02 -0.55 8.42 7.88 1ofiA1 LYS 94 HA 0.02 0.30 0.89 -0.75 4.32 4.78 1ofiA1 LYS 94 HB2 0.01 0.03 -0.07 -0.04 1.87 1.80 1ofiA1 LYS 94 HB3 0.01 -0.03 -0.15 -0.04 1.79 1.58 1ofiA1 LYS 94 HG2 0.05 -0.59 0.23 -0.04 1.46 1.10 1ofiA1 LYS 94 HG3 0.02 0.08 0.17 -0.04 1.46 1.70 1ofiA1 LYS 94 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 1ofiA1 LYS 94 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 1ofiA1 LYS 94 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1ofiA1 LYS 94 HE3 0.00 -0.07 -0.17 -0.04 2.99 2.72 1ofiA1 GLU 95 H 0.06 0.24 0.16 -0.55 8.60 8.52 1ofiA1 GLU 95 HA 0.11 0.07 0.70 -0.75 4.29 4.41 1ofiA1 GLU 95 HB2 0.08 0.04 0.21 -0.04 2.09 2.37 1ofiA1 GLU 95 HB3 0.17 0.07 0.28 -0.04 1.99 2.47 1ofiA1 GLU 95 HG2 0.04 0.04 0.05 -0.04 2.34 2.44 1ofiA1 GLU 95 HG3 0.16 -0.02 -0.03 -0.04 2.34 2.41 1ofiA1 VAL 96 H 0.08 -0.00 0.20 -0.55 8.24 7.97 1ofiA1 VAL 96 HA -0.15 0.06 0.28 -0.75 4.13 3.57 1ofiA1 VAL 96 HB -0.23 0.30 0.07 -0.04 2.12 2.21 1ofiA1 VAL 96 HG13 -0.08 -0.01 -0.36 -0.04 0.97 0.48 1ofiA1 VAL 96 HG23 -0.55 0.00 -0.09 -0.04 0.95 0.28 1ofiA1 ASP 97 H 0.01 0.31 0.10 -0.55 8.40 8.28 1ofiA1 ASP 97 HA -0.01 0.21 0.55 -0.75 4.63 4.63 1ofiA1 ASP 97 HB2 0.01 0.09 0.05 -0.04 2.71 2.83 1ofiA1 ASP 97 HB3 0.01 0.04 0.09 -0.04 2.70 2.80 1ofiA1 SER 98 H 0.06 -0.18 -0.10 -0.55 8.46 7.69 1ofiA1 SER 98 HA 0.05 0.10 0.40 -0.75 4.49 4.28 1ofiA1 SER 98 HB2 0.09 0.06 -0.07 -0.04 3.95 3.99 1ofiA1 SER 98 HB3 0.07 0.14 0.11 -0.04 3.93 4.21 1ofiA1 ILE 99 H 0.08 0.29 -0.53 -0.55 8.25 7.53 1ofiA1 ILE 99 HA 0.07 0.02 0.24 -0.75 4.18 3.76 1ofiA1 ILE 99 HB 0.04 0.14 -0.07 -0.04 1.89 1.96 1ofiA1 ILE 99 HG12 0.26 -0.06 -0.08 -0.04 1.49 1.58 1ofiA1 ILE 99 HG13 0.12 -0.06 -0.03 -0.04 1.21 1.20 1ofiA1 ILE 99 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1ofiA1 ILE 99 HD13 0.01 0.02 -0.07 -0.04 0.88 0.79 1ofiA1 ILE 100 H 0.04 0.34 -0.66 -0.55 8.25 7.41 1ofiA1 ILE 100 HA 0.02 0.19 0.66 -0.75 4.18 4.29 1ofiA1 ILE 100 HB 0.04 0.12 0.02 -0.04 1.89 2.02 1ofiA1 ILE 100 HG12 0.05 -0.09 -0.15 -0.04 1.49 1.26 1ofiA1 ILE 100 HG13 0.06 0.03 -0.08 -0.04 1.21 1.18 1ofiA1 ILE 100 HG23 0.04 0.01 -0.20 -0.04 0.93 0.74 1ofiA1 ILE 100 HD13 0.08 0.04 -0.22 -0.04 0.88 0.74 1ofiA1 ARG 101 H 0.04 0.26 0.05 -0.55 8.46 8.26 1ofiA1 ARG 101 HA 0.06 0.04 0.35 -0.75 4.34 4.03 1ofiA1 ARG 101 HB2 0.04 0.08 0.10 -0.04 1.90 2.07 1ofiA1 ARG 101 HB3 0.04 0.00 0.08 -0.04 1.80 1.88 1ofiA1 ARG 101 HG2 0.04 -0.04 0.04 -0.04 1.67 1.68 1ofiA1 ARG 101 HG3 0.04 -0.03 0.17 -0.04 1.67 1.81 1ofiA1 ARG 101 HD2 0.02 -0.01 0.00 -0.04 3.22 3.20 1ofiA1 ARG 101 HD3 0.01 -0.08 0.05 -0.04 3.22 3.16 1ofiA1 ASP 102 H 0.04 0.85 -0.10 -0.55 8.40 8.64 1ofiA1 ASP 102 HA 0.03 0.03 0.38 -0.75 4.63 4.31 1ofiA1 ASP 102 HB2 0.03 0.14 0.02 -0.04 2.71 2.86 1ofiA1 ASP 102 HB3 0.02 0.01 -0.11 -0.04 2.70 2.57 1ofiA1 LEU 103 H 0.01 0.27 -0.40 -0.55 8.37 7.70 1ofiA1 LEU 103 HA -0.02 0.03 0.28 -0.75 4.35 3.89 1ofiA1 LEU 103 HB2 -0.05 0.09 0.09 -0.04 1.64 1.73 1ofiA1 LEU 103 HB3 -0.01 0.02 0.14 -0.04 1.64 1.75 1ofiA1 LEU 103 HG -0.01 -0.06 -0.25 -0.04 1.64 1.28 1ofiA1 LEU 103 HD13 -0.04 0.02 -0.23 -0.04 0.93 0.64 1ofiA1 LEU 103 HD23 -0.07 0.00 -0.11 -0.04 0.89 0.67 1ofiA1 THR 104 H 0.02 0.72 -0.37 -0.55 8.28 8.11 1ofiA1 THR 104 HA -0.02 -0.01 0.25 -0.75 4.39 3.87 1ofiA1 THR 104 HB 0.09 0.10 -0.03 -0.04 4.32 4.43 1ofiA1 THR 104 HG23 -0.02 -0.04 -0.18 -0.04 1.22 0.94 1ofiA1 ASP 105 H 0.04 0.35 -0.45 -0.55 8.40 7.79 1ofiA1 ASP 105 HA 0.09 0.02 0.36 -0.75 4.63 4.35 1ofiA1 ASP 105 HB2 0.04 0.23 0.29 -0.04 2.71 3.23 1ofiA1 ASP 105 HB3 0.05 -0.06 -0.01 -0.04 2.70 2.64 1ofiA1 SER 106 H 0.01 0.52 0.03 -0.55 8.46 8.47 1ofiA1 SER 106 HA 0.01 -0.00 0.39 -0.75 4.49 4.13 1ofiA1 SER 106 HB2 0.02 -0.03 0.06 -0.04 3.95 3.95 1ofiA1 SER 106 HB3 0.01 -0.09 0.10 -0.04 3.93 3.91 1ofiA1 ALA 107 H -0.01 0.57 -0.37 -0.55 8.40 8.04 1ofiA1 ALA 107 HA -0.01 0.03 0.39 -0.75 4.34 4.00 1ofiA1 ALA 107 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 1ofiA1 GLY 108 H -0.05 0.51 -0.85 -0.55 8.43 7.50 1ofiA1 GLY 108 HA2 -0.05 0.02 0.35 -0.51 4.01 3.82 1ofiA1 GLY 108 HA3 -0.06 0.08 0.77 -0.51 4.01 4.29 1ofiA1 GLY 109 H -0.16 0.01 -0.35 -0.55 8.43 7.39 1ofiA1 GLY 109 HA2 -0.72 0.01 0.19 -0.51 4.01 2.98 1ofiA1 GLY 109 HA3 -0.64 0.17 0.76 -0.51 4.01 3.78 1ofiA1 ALA 244 H -0.10 0.15 -0.00 -0.55 8.40 7.90 1ofiA1 ALA 244 HA -0.03 0.11 0.68 -0.75 4.34 4.34 1ofiA1 ALA 244 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 1ofiA1 ILE 245 H -0.01 0.36 0.16 -0.55 8.25 8.21 1ofiA1 ILE 245 HA 0.00 0.05 0.44 -0.75 4.18 3.91 1ofiA1 ILE 245 HB 0.02 0.01 0.12 -0.04 1.89 2.00 1ofiA1 ILE 245 HG12 0.03 -0.05 -0.17 -0.04 1.49 1.26 1ofiA1 ILE 245 HG13 0.02 0.15 -0.08 -0.04 1.21 1.25 1ofiA1 ILE 245 HG23 0.03 0.04 -0.07 -0.04 0.93 0.89 1ofiA1 ILE 245 HD13 0.05 0.06 -0.33 -0.04 0.88 0.62 1ofiA1 ASP 246 H 0.01 0.12 -0.04 -0.55 8.40 7.95 1ofiA1 ASP 246 HA 0.02 0.05 0.31 -0.75 4.63 4.25 1ofiA1 ASP 246 HB2 0.01 0.00 -0.02 -0.04 2.71 2.66 1ofiA1 ASP 246 HB3 0.01 0.08 0.09 -0.04 2.70 2.85 1ofiA1 ALA 247 H 0.01 0.01 -1.32 -0.55 8.40 6.55 1ofiA1 ALA 247 HA 0.02 0.20 0.86 -0.75 4.34 4.67 1ofiA1 ALA 247 HB3 0.01 0.05 0.03 -0.04 1.41 1.45 1ofiA1 VAL 248 H 0.01 0.28 0.23 -0.55 8.24 8.20 1ofiA1 VAL 248 HA 0.01 0.06 0.34 -0.75 4.13 3.79 1ofiA1 VAL 248 HB 0.02 -0.10 0.11 -0.04 2.12 2.11 1ofiA1 VAL 248 HG13 0.01 0.01 -0.18 -0.04 0.97 0.76 1ofiA1 VAL 248 HG23 -0.01 0.07 -0.05 -0.04 0.95 0.91 1ofiA1 GLU 249 H 0.04 0.27 -0.06 -0.55 8.60 8.30 1ofiA1 GLU 249 HA 0.07 0.07 0.36 -0.75 4.29 4.03 1ofiA1 GLU 249 HB2 0.05 0.02 0.06 -0.04 2.09 2.18 1ofiA1 GLU 249 HB3 0.10 0.04 -0.07 -0.04 1.99 2.02 1ofiA1 GLU 249 HG2 0.06 0.41 0.19 -0.04 2.34 2.96 1ofiA1 GLU 249 HG3 0.05 -0.08 0.07 -0.04 2.34 2.33 1ofiA1 GLN 250 H 0.05 0.07 -0.26 -0.55 8.47 7.78 1ofiA1 GLN 250 HA 0.06 -0.01 0.33 -0.75 4.36 3.99 1ofiA1 GLN 250 HB2 0.03 0.07 0.15 -0.04 2.15 2.35 1ofiA1 GLN 250 HB3 0.02 0.02 0.03 -0.04 2.02 2.04 1ofiA1 GLN 250 HG2 0.03 -0.13 0.07 -0.04 2.40 2.32 1ofiA1 GLN 250 HG3 0.01 0.02 0.13 -0.04 2.39 2.51 1ofiA1 GLN 250 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.92 1ofiA1 GLN 250 HE22 0.02 -0.07 0.03 -0.04 7.69 7.62 1ofiA1 ASN 251 H 0.04 0.45 -0.26 -0.55 8.53 8.22 1ofiA1 ASN 251 HA 0.06 0.21 0.56 -0.75 4.76 4.84 1ofiA1 ASN 251 HB2 0.05 -0.07 0.15 -0.04 2.88 2.98 1ofiA1 ASN 251 HB3 0.05 0.10 -0.19 -0.04 2.79 2.70 1ofiA1 ASN 251 HD21 0.04 0.05 0.03 -0.04 7.03 7.11 1ofiA1 ASN 251 HD22 0.05 -0.03 0.05 -0.04 7.74 7.77 1ofiA1 GLY 252 H 0.05 0.32 0.12 -0.55 8.43 8.37 1ofiA1 GLY 252 HA2 0.04 0.06 0.79 -0.51 4.01 4.38 1ofiA1 GLY 252 HA3 0.01 0.01 0.41 -0.51 4.01 3.93 1ofiA1 ILE 253 H 0.04 0.65 0.20 -0.55 8.25 8.59 1ofiA1 ILE 253 HA -0.02 0.22 1.02 -0.75 4.18 4.64 1ofiA1 ILE 253 HB 0.36 -0.08 -0.03 -0.04 1.89 2.10 1ofiA1 ILE 253 HG12 0.08 0.07 -0.27 -0.04 1.49 1.34 1ofiA1 ILE 253 HG13 0.09 0.03 -0.54 -0.04 1.21 0.76 1ofiA1 ILE 253 HG23 0.19 -0.03 -0.10 -0.04 0.93 0.95 1ofiA1 ILE 253 HD13 0.09 -0.02 -0.16 -0.04 0.88 0.74 1ofiA1 VAL 254 H -0.23 0.72 0.40 -0.55 8.24 8.58 1ofiA1 VAL 254 HA -0.34 0.20 1.11 -0.75 4.13 4.34 1ofiA1 VAL 254 HB -1.23 0.10 0.02 -0.04 2.12 0.97 1ofiA1 VAL 254 HG13 -0.28 -0.05 -0.29 -0.04 0.97 0.31 1ofiA1 VAL 254 HG23 -0.33 0.00 -0.19 -0.04 0.95 0.39 1ofiA1 PHE 255 H -0.20 0.61 0.38 -0.55 8.34 8.59 1ofiA1 PHE 255 HA -0.01 0.46 1.14 -0.75 4.62 5.45 1ofiA1 PHE 255 HB2 0.01 0.05 -0.02 -0.04 3.15 3.16 1ofiA1 PHE 255 HB3 -0.11 -0.11 0.24 -0.04 3.06 3.03 1ofiA1 PHE 255 HD2 0.10 -0.01 -0.07 -0.04 7.28 7.26 1ofiA1 PHE 255 HE2 0.08 -0.06 -0.12 -0.04 7.38 7.24 1ofiA1 PHE 255 HZ 0.08 -0.12 -0.25 -0.04 7.32 6.98 1ofiA1 ILE 256 H -0.41 0.68 0.37 -0.55 8.25 8.34 1ofiA1 ILE 256 HA -0.04 0.22 0.94 -0.75 4.18 4.55 1ofiA1 ILE 256 HB -0.07 0.03 0.22 -0.04 1.89 2.03 1ofiA1 ILE 256 HG12 0.06 -0.01 -0.08 -0.04 1.49 1.43 1ofiA1 ILE 256 HG13 0.03 -0.01 -0.28 -0.04 1.21 0.91 1ofiA1 ILE 256 HG23 -0.01 -0.04 -0.02 -0.04 0.93 0.82 1ofiA1 ILE 256 HD13 0.19 0.03 -0.09 -0.04 0.88 0.96 1ofiA1 ASP 257 H -0.01 0.43 0.20 -0.55 8.40 8.48 1ofiA1 ASP 257 HA -0.11 -0.03 0.54 -0.75 4.63 4.27 1ofiA1 ASP 257 HB2 0.26 0.07 0.03 -0.04 2.71 3.03 1ofiA1 ASP 257 HB3 0.08 -0.01 -0.01 -0.04 2.70 2.72 1ofiA1 GLU 258 H -0.00 0.10 0.10 -0.55 8.60 8.25 1ofiA1 GLU 258 HA -0.07 -0.04 0.34 -0.75 4.29 3.76 1ofiA1 GLU 258 HB2 -0.01 0.07 -0.09 -0.04 2.09 2.01 1ofiA1 GLU 258 HB3 -0.04 0.02 0.20 -0.04 1.99 2.12 1ofiA1 GLU 258 HG2 0.02 -0.08 -0.11 -0.04 2.34 2.13 1ofiA1 GLU 258 HG3 -0.00 0.07 -0.06 -0.04 2.34 2.30 1ofiA1 ILE 259 H -0.08 0.36 -0.12 -0.55 8.25 7.86 1ofiA1 ILE 259 HA -0.03 0.08 0.41 -0.75 4.18 3.89 1ofiA1 ILE 259 HB -0.03 0.13 0.13 -0.04 1.89 2.07 1ofiA1 ILE 259 HG12 0.01 -0.04 0.06 -0.04 1.49 1.49 1ofiA1 ILE 259 HG13 0.00 -0.02 0.02 -0.04 1.21 1.17 1ofiA1 ILE 259 HG23 0.11 0.04 -0.19 -0.04 0.93 0.86 1ofiA1 ILE 259 HD13 0.03 0.03 -0.04 -0.04 0.88 0.85 1ofiA1 ASP 260 H -0.38 0.10 -0.11 -0.55 8.40 7.46 1ofiA1 ASP 260 HA -0.75 0.18 0.31 -0.75 4.63 3.61 1ofiA1 ASP 260 HB2 -1.34 0.04 0.10 -0.04 2.71 1.46 1ofiA1 ASP 260 HB3 -2.53 0.12 0.11 -0.04 2.70 0.35 1ofiA1 LYS 261 H -0.17 0.31 -0.77 -0.55 8.42 7.23 1ofiA1 LYS 261 HA -0.10 0.07 0.56 -0.75 4.32 4.09 1ofiA1 LYS 261 HB2 -0.07 0.45 0.17 -0.04 1.87 2.39 1ofiA1 LYS 261 HB3 -0.04 -0.00 0.08 -0.04 1.79 1.78 1ofiA1 LYS 261 HG2 -0.11 -0.19 -0.02 -0.04 1.46 1.10 1ofiA1 LYS 261 HG3 -0.05 -0.03 0.05 -0.04 1.46 1.39 1ofiA1 LYS 261 HD2 -0.04 0.06 0.06 -0.04 1.69 1.73 1ofiA1 LYS 261 HD3 -0.07 0.02 0.01 -0.04 1.68 1.59 1ofiA1 LYS 261 HE2 -0.05 -0.11 0.00 -0.04 2.99 2.79 1ofiA1 LYS 261 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 1ofiA1 ILE 262 H -0.05 0.47 -0.33 -0.55 8.25 7.79 1ofiA1 ILE 262 HA -0.01 0.16 0.90 -0.75 4.18 4.48 1ofiA1 ILE 262 HB 0.01 0.24 0.27 -0.04 1.89 2.37 1ofiA1 ILE 262 HG12 -0.01 0.08 0.11 -0.04 1.49 1.63 1ofiA1 ILE 262 HG13 0.01 0.01 0.13 -0.04 1.21 1.31 1ofiA1 ILE 262 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 1ofiA1 ILE 262 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 1ofiA1 CYS 263 H -0.02 0.12 -0.45 -0.55 8.50 7.60 1ofiA1 CYS 263 HA 0.01 0.23 0.69 -0.75 4.58 4.76 1ofiA1 CYS 263 HB2 0.01 0.02 0.02 -0.04 2.97 2.97 1ofiA1 CYS 263 HB3 0.04 -0.08 0.09 -0.04 2.97 2.98 1ofiA1 LYS 264 H 0.02 0.12 0.02 -0.55 8.42 8.02 1ofiA1 LYS 264 HA 0.00 0.27 0.84 -0.75 4.32 4.68 1ofiA1 LYS 264 HB2 0.01 0.01 0.06 -0.04 1.87 1.92 1ofiA1 LYS 264 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1ofiA1 LYS 264 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 1ofiA1 LYS 264 HG3 0.01 0.12 -0.28 -0.04 1.46 1.27 1ofiA1 LYS 264 HD2 0.02 -0.29 -0.10 -0.04 1.69 1.28 1ofiA1 LYS 264 HD3 0.02 0.10 -0.02 -0.04 1.68 1.74 1ofiA1 LYS 264 HE2 0.01 0.02 -0.05 -0.04 2.99 2.92 1ofiA1 LYS 264 HE3 0.01 0.04 -0.21 -0.04 2.99 2.79 1ofiA1 ASP 272 HA 0.00 -0.02 0.43 -0.75 4.63 4.28 1ofiA1 ASP 272 HB2 -0.00 0.02 0.59 -0.04 2.71 3.28 1ofiA1 ASP 272 HB3 0.00 0.01 -0.07 -0.04 2.70 2.59 1ofiA1 VAL 273 H 0.00 0.27 0.15 -0.55 8.24 8.11 1ofiA1 VAL 273 HA 0.00 0.15 0.57 -0.75 4.13 4.10 1ofiA1 VAL 273 HB 0.00 0.02 0.11 -0.04 2.12 2.20 1ofiA1 VAL 273 HG13 -0.00 0.01 0.01 -0.04 0.97 0.94 1ofiA1 VAL 273 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 1ofiA1 SER 274 H 0.00 0.07 -0.19 -0.55 8.46 7.80 1ofiA1 SER 274 HA 0.01 0.20 0.74 -0.75 4.49 4.69 1ofiA1 SER 274 HB2 0.02 0.45 0.17 -0.04 3.95 4.55 1ofiA1 SER 274 HB3 0.01 -0.02 0.11 -0.04 3.93 3.98 1ofiA1 ARG 275 H 0.01 0.12 0.03 -0.55 8.46 8.06 1ofiA1 ARG 275 HA 0.02 0.04 0.43 -0.75 4.34 4.07 1ofiA1 ARG 275 HB2 0.00 0.16 0.05 -0.04 1.90 2.07 1ofiA1 ARG 275 HB3 0.00 -0.12 0.03 -0.04 1.80 1.67 1ofiA1 ARG 275 HG2 0.01 -0.03 0.11 -0.04 1.67 1.72 1ofiA1 ARG 275 HG3 0.00 -0.06 0.13 -0.04 1.67 1.71 1ofiA1 ARG 275 HD2 -0.01 0.12 0.12 -0.04 3.22 3.42 1ofiA1 ARG 275 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.18 1ofiA1 GLU 276 H 0.00 0.22 -0.51 -0.55 8.60 7.78 1ofiA1 GLU 276 HA 0.00 0.13 0.54 -0.75 4.29 4.20 1ofiA1 GLU 276 HB2 0.00 0.07 0.01 -0.04 2.09 2.14 1ofiA1 GLU 276 HB3 0.00 0.07 0.00 -0.04 1.99 2.02 1ofiA1 GLU 276 HG2 -0.00 -0.03 0.14 -0.04 2.34 2.41 1ofiA1 GLU 276 HG3 0.00 -0.04 0.10 -0.04 2.34 2.36 1ofiA1 GLY 277 H 0.00 0.38 -0.75 -0.55 8.43 7.52 1ofiA1 GLY 277 HA2 -0.01 0.16 0.92 -0.51 4.01 4.57 1ofiA1 GLY 277 HA3 -0.00 0.15 0.30 -0.51 4.01 3.95 1ofiA1 VAL 278 H 0.01 0.32 0.08 -0.55 8.24 8.10 1ofiA1 VAL 278 HA -0.06 0.05 0.39 -0.75 4.13 3.76 1ofiA1 VAL 278 HB -0.03 -0.01 0.03 -0.04 2.12 2.06 1ofiA1 VAL 278 HG13 0.08 0.01 -0.04 -0.04 0.97 0.98 1ofiA1 VAL 278 HG23 0.03 -0.00 0.12 -0.04 0.95 1.05 1ofiA1 GLN 279 H -0.02 0.22 -0.35 -0.55 8.47 7.78 1ofiA1 GLN 279 HA -0.03 0.06 0.37 -0.75 4.36 4.00 1ofiA1 GLN 279 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.10 1ofiA1 GLN 279 HB3 -0.02 -0.06 0.07 -0.04 2.02 1.97 1ofiA1 GLN 279 HG2 -0.00 0.08 0.14 -0.04 2.40 2.58 1ofiA1 GLN 279 HG3 -0.00 -0.00 0.08 -0.04 2.39 2.42 1ofiA1 GLN 279 HE21 0.02 -0.12 0.17 -0.04 6.97 7.00 1ofiA1 GLN 279 HE22 -0.00 0.06 0.08 -0.04 7.69 7.78 1ofiA1 ARG 280 H -0.03 0.15 -0.30 -0.55 8.46 7.73 1ofiA1 ARG 280 HA -0.04 -0.03 0.27 -0.75 4.34 3.78 1ofiA1 ARG 280 HB2 -0.03 0.23 0.12 -0.04 1.90 2.18 1ofiA1 ARG 280 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.72 1ofiA1 ARG 280 HG2 -0.02 -0.07 0.07 -0.04 1.67 1.61 1ofiA1 ARG 280 HG3 -0.02 0.06 0.12 -0.04 1.67 1.79 1ofiA1 ARG 280 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 1ofiA1 ARG 280 HD3 -0.03 -0.07 0.00 -0.04 3.22 3.08 1ofiA1 ASP 281 H -0.06 0.44 -0.17 -0.55 8.40 8.06 1ofiA1 ASP 281 HA -0.07 -0.00 0.39 -0.75 4.63 4.19 1ofiA1 ASP 281 HB2 -0.09 -0.07 0.12 -0.04 2.71 2.63 1ofiA1 ASP 281 HB3 -0.19 -0.02 -0.05 -0.04 2.70 2.40 1ofiA1 LEU 282 H -0.10 0.76 -0.20 -0.55 8.37 8.28 1ofiA1 LEU 282 HA -0.13 -0.00 0.47 -0.75 4.35 3.93 1ofiA1 LEU 282 HB2 -0.09 0.15 0.15 -0.04 1.64 1.81 1ofiA1 LEU 282 HB3 -0.11 -0.08 -0.03 -0.04 1.64 1.38 1ofiA1 LEU 282 HG -0.16 0.09 -0.00 -0.04 1.64 1.54 1ofiA1 LEU 282 HD13 -0.03 -0.04 -0.05 -0.04 0.93 0.77 1ofiA1 LEU 282 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.64 1ofiA1 LEU 283 H -0.09 0.39 -0.18 -0.55 8.37 7.94 1ofiA1 LEU 283 HA -0.12 -0.03 0.26 -0.75 4.35 3.70 1ofiA1 LEU 283 HB2 -0.07 0.20 0.10 -0.04 1.64 1.83 1ofiA1 LEU 283 HB3 -0.07 -0.03 -0.07 -0.04 1.64 1.43 1ofiA1 LEU 283 HG -0.06 0.11 -0.11 -0.04 1.64 1.53 1ofiA1 LEU 283 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.78 1ofiA1 LEU 283 HD23 -0.07 -0.03 -0.19 -0.04 0.89 0.56 1ofiA1 PRO 284 HA -0.07 0.07 0.11 -0.51 4.44 4.04 1ofiA1 PRO 284 HB2 -0.05 -0.03 -0.03 -0.04 2.28 2.13 1ofiA1 PRO 284 HB3 -0.04 -0.02 -0.02 -0.04 2.02 1.90 1ofiA1 PRO 284 HG2 -0.05 0.02 0.01 -0.04 2.03 1.97 1ofiA1 PRO 284 HG3 -0.05 -0.02 0.02 -0.04 2.03 1.95 1ofiA1 PRO 284 HD2 -0.08 0.33 -0.52 -0.04 3.68 3.37 1ofiA1 PRO 284 HD3 -0.07 0.27 0.02 -0.04 3.65 3.84 1ofiA1 LEU 285 H -0.09 0.13 -0.39 -0.55 8.37 7.47 1ofiA1 LEU 285 HA -0.02 -0.13 0.24 -0.75 4.35 3.68 1ofiA1 LEU 285 HB2 -0.08 0.01 0.14 -0.04 1.64 1.67 1ofiA1 LEU 285 HB3 -0.16 0.02 0.03 -0.04 1.64 1.49 1ofiA1 LEU 285 HG 0.28 0.01 -0.05 -0.04 1.64 1.83 1ofiA1 LEU 285 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.85 1ofiA1 LEU 285 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.84 1ofiA1 VAL 286 H -0.30 0.44 -0.06 -0.55 8.24 7.77 1ofiA1 VAL 286 HA -0.81 0.08 0.56 -0.75 4.13 3.21 1ofiA1 VAL 286 HB -0.28 -0.07 0.08 -0.04 2.12 1.81 1ofiA1 VAL 286 HG13 -0.22 0.01 -0.18 -0.04 0.97 0.53 1ofiA1 VAL 286 HG23 -0.70 -0.03 -0.06 -0.04 0.95 0.11 1ofiA1 GLU 287 H -0.16 0.48 0.06 -0.55 8.60 8.43 1ofiA1 GLU 287 HA -0.10 0.06 0.43 -0.75 4.29 3.92 1ofiA1 GLU 287 HB2 -0.09 -0.10 0.03 -0.04 2.09 1.89 1ofiA1 GLU 287 HB3 -0.08 -0.01 -0.15 -0.04 1.99 1.70 1ofiA1 GLU 287 HG2 -0.06 0.05 0.15 -0.04 2.34 2.43 1ofiA1 GLU 287 HG3 -0.06 0.00 0.08 -0.04 2.34 2.31 1ofiA1 GLY 288 H -0.11 0.33 -0.75 -0.55 8.43 7.35 1ofiA1 GLY 288 HA2 -0.07 -0.05 0.09 -0.51 4.01 3.48 1ofiA1 GLY 288 HA3 -0.08 0.12 0.75 -0.51 4.01 4.29 1ofiA1 SER 289 H -0.03 0.11 0.07 -0.55 8.46 8.06 1ofiA1 SER 289 HA -0.02 0.15 0.77 -0.75 4.49 4.64 1ofiA1 SER 289 HB2 -0.04 0.07 -0.27 -0.04 3.95 3.67 1ofiA1 SER 289 HB3 -0.03 0.04 -0.37 -0.04 3.93 3.52 1ofiA1 THR 290 H -0.00 0.19 0.14 -0.55 8.28 8.06 1ofiA1 THR 290 HA 0.01 0.14 0.81 -0.75 4.39 4.59 1ofiA1 THR 290 HB 0.00 -0.01 0.08 -0.04 4.32 4.35 1ofiA1 THR 290 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 1ofiA1 VAL 291 H 0.02 0.68 0.27 -0.55 8.24 8.67 1ofiA1 VAL 291 HA 0.01 0.12 0.90 -0.75 4.13 4.41 1ofiA1 VAL 291 HB 0.01 -0.06 0.09 -0.04 2.12 2.13 1ofiA1 VAL 291 HG13 0.01 0.07 -0.35 -0.04 0.97 0.66 1ofiA1 VAL 291 HG23 0.03 0.05 -0.16 -0.04 0.95 0.82 1ofiA1 SER 292 H 0.01 0.13 0.14 -0.55 8.46 8.19 1ofiA1 SER 292 HA 0.02 0.09 0.61 -0.75 4.49 4.45 1ofiA1 SER 292 HB2 0.01 -0.02 0.05 -0.04 3.95 3.96 1ofiA1 SER 292 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 1ofiA1 THR 293 H 0.02 0.43 0.30 -0.55 8.28 8.48 1ofiA1 THR 293 HA 0.02 0.14 0.72 -0.75 4.39 4.51 1ofiA1 THR 293 HB 0.05 -0.00 0.05 -0.04 4.32 4.38 1ofiA1 THR 293 HG23 0.05 0.19 -0.13 -0.04 1.22 1.29 1ofiA1 LYS 294 H -0.03 0.19 0.13 -0.55 8.42 8.15 1ofiA1 LYS 294 HA -0.08 0.09 0.35 -0.75 4.32 3.93 1ofiA1 LYS 294 HB2 -0.19 0.04 0.15 -0.04 1.87 1.83 1ofiA1 LYS 294 HB3 -0.09 -0.01 0.13 -0.04 1.79 1.78 1ofiA1 LYS 294 HG2 -0.11 -0.05 0.06 -0.04 1.46 1.32 1ofiA1 LYS 294 HG3 -0.69 0.07 -0.18 -0.04 1.46 0.63 1ofiA1 LYS 294 HD2 -0.19 0.01 -0.01 -0.04 1.69 1.47 1ofiA1 LYS 294 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.55 1ofiA1 LYS 294 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1ofiA1 LYS 294 HE3 -0.02 0.07 -0.04 -0.04 2.99 2.95 1ofiA1 HIS 295 H 0.04 -0.03 -0.69 -0.55 8.41 7.18 1ofiA1 HIS 295 HA 0.01 0.21 0.90 -0.75 4.63 4.99 1ofiA1 HIS 295 HB2 0.01 -0.04 -0.07 -0.04 3.26 3.13 1ofiA1 HIS 295 HB3 0.01 0.09 0.11 -0.04 3.20 3.37 1ofiA1 HIS 295 HD2 0.01 -0.05 -0.19 -0.04 6.97 6.69 1ofiA1 HIS 295 HE1 0.01 0.02 0.04 -0.04 7.75 7.77 1ofiA1 GLY 296 H 0.05 0.39 0.07 -0.55 8.43 8.40 1ofiA1 GLY 296 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 1ofiA1 GLY 296 HA3 0.05 0.20 0.82 -0.51 4.01 4.57 1ofiA1 MET 297 H 0.03 0.14 0.15 -0.55 8.47 8.25 1ofiA1 MET 297 HA 0.03 0.17 0.70 -0.75 4.52 4.66 1ofiA1 MET 297 HB2 0.02 0.00 0.12 -0.04 2.15 2.25 1ofiA1 MET 297 HB3 0.02 0.01 -0.08 -0.04 2.03 1.94 1ofiA1 MET 297 HG2 0.01 -0.04 -0.02 -0.04 2.63 2.54 1ofiA1 MET 297 HG3 0.01 0.02 -0.03 -0.04 2.56 2.52 1ofiA1 MET 297 HE3 0.01 0.01 -0.12 -0.04 2.10 1.96 1ofiA1 VAL 298 H 0.03 0.62 0.30 -0.55 8.24 8.64 1ofiA1 VAL 298 HA 0.03 0.13 0.87 -0.75 4.13 4.41 1ofiA1 VAL 298 HB 0.04 0.01 0.02 -0.04 2.12 2.14 1ofiA1 VAL 298 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1ofiA1 VAL 298 HG23 0.04 0.03 -0.30 -0.04 0.95 0.67 1ofiA1 LYS 299 H 0.04 0.19 0.15 -0.55 8.42 8.24 1ofiA1 LYS 299 HA 0.03 0.33 1.27 -0.75 4.32 5.19 1ofiA1 LYS 299 HB2 0.01 0.03 -0.04 -0.04 1.87 1.83 1ofiA1 LYS 299 HB3 0.02 -0.06 -0.06 -0.04 1.79 1.65 1ofiA1 LYS 299 HG2 0.05 -0.05 0.11 -0.04 1.46 1.52 1ofiA1 LYS 299 HG3 0.05 0.00 0.01 -0.04 1.46 1.48 1ofiA1 LYS 299 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 1ofiA1 LYS 299 HD3 0.06 0.04 -0.03 -0.04 1.68 1.71 1ofiA1 LYS 299 HE2 0.09 0.07 -0.06 -0.04 2.99 3.05 1ofiA1 LYS 299 HE3 0.03 -0.01 -0.12 -0.04 2.99 2.85 1ofiA1 THR 300 H 0.02 0.64 0.33 -0.55 8.28 8.73 1ofiA1 THR 300 HA 0.09 0.11 0.59 -0.75 4.39 4.43 1ofiA1 THR 300 HB 0.17 0.19 0.31 -0.04 4.32 4.95 1ofiA1 THR 300 HG23 0.09 -0.04 -0.01 -0.04 1.22 1.23 1ofiA1 ASP 301 H -0.02 0.01 -0.63 -0.55 8.40 7.21 1ofiA1 ASP 301 HA -0.15 0.12 0.43 -0.75 4.63 4.28 1ofiA1 ASP 301 HB2 -0.15 -0.07 0.03 -0.04 2.71 2.48 1ofiA1 ASP 301 HB3 -0.55 0.15 -0.03 -0.04 2.70 2.23 1ofiA1 HIS 302 H 0.02 0.05 -0.14 -0.55 8.41 7.80 1ofiA1 HIS 302 HA 0.06 0.26 1.03 -0.75 4.63 5.22 1ofiA1 HIS 302 HB2 0.06 0.03 0.02 -0.04 3.26 3.33 1ofiA1 HIS 302 HB3 0.05 0.07 0.22 -0.04 3.20 3.50 1ofiA1 HIS 302 HD2 0.11 -0.13 -0.08 -0.04 6.97 6.82 1ofiA1 HIS 302 HE1 -0.04 0.25 -0.11 -0.04 7.75 7.80 1ofiA1 ILE 303 H 0.14 0.12 -0.24 -0.55 8.25 7.73 1ofiA1 ILE 303 HA 0.09 0.23 0.70 -0.75 4.18 4.45 1ofiA1 ILE 303 HB 0.29 0.02 0.08 -0.04 1.89 2.24 1ofiA1 ILE 303 HG12 0.03 0.14 0.00 -0.04 1.49 1.63 1ofiA1 ILE 303 HG13 0.09 -0.03 -0.01 -0.04 1.21 1.22 1ofiA1 ILE 303 HG23 -0.25 -0.03 -0.31 -0.04 0.93 0.29 1ofiA1 ILE 303 HD13 0.03 -0.06 -0.16 -0.04 0.88 0.66 1ofiA1 LEU 304 H 0.04 0.54 0.30 -0.55 8.37 8.70 1ofiA1 LEU 304 HA 0.18 0.09 0.75 -0.75 4.35 4.61 1ofiA1 LEU 304 HB2 0.09 0.12 0.04 -0.04 1.64 1.85 1ofiA1 LEU 304 HB3 0.07 0.04 0.18 -0.04 1.64 1.89 1ofiA1 LEU 304 HG 0.10 -0.12 -0.32 -0.04 1.64 1.27 1ofiA1 LEU 304 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.93 1ofiA1 LEU 304 HD23 0.09 -0.00 -0.14 -0.04 0.89 0.79 1ofiA1 PHE 305 H 0.31 0.19 0.18 -0.55 8.34 8.47 1ofiA1 PHE 305 HA 0.03 0.26 1.19 -0.75 4.62 5.35 1ofiA1 PHE 305 HB2 0.00 0.06 0.16 -0.04 3.15 3.34 1ofiA1 PHE 305 HB3 -0.01 -0.06 -0.07 -0.04 3.06 2.88 1ofiA1 PHE 305 HD2 -0.01 0.03 -0.25 -0.04 7.28 7.01 1ofiA1 PHE 305 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.18 1ofiA1 PHE 305 HZ -0.02 -0.06 -0.17 -0.04 7.32 7.03 1ofiA1 ILE 306 H 0.06 0.81 0.44 -0.55 8.25 9.01 1ofiA1 ILE 306 HA 0.11 0.25 1.11 -0.75 4.18 4.89 1ofiA1 ILE 306 HB 0.45 -0.10 0.10 -0.04 1.89 2.30 1ofiA1 ILE 306 HG12 0.16 0.02 -0.19 -0.04 1.49 1.43 1ofiA1 ILE 306 HG13 0.19 0.11 -0.10 -0.04 1.21 1.37 1ofiA1 ILE 306 HG23 0.22 -0.03 -0.06 -0.04 0.93 1.02 1ofiA1 ILE 306 HD13 0.24 -0.01 -0.08 -0.04 0.88 0.98 1ofiA1 ALA 307 H 0.00 0.72 0.39 -0.55 8.40 8.96 1ofiA1 ALA 307 HA -0.39 0.03 1.04 -0.75 4.34 4.26 1ofiA1 ALA 307 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1ofiA1 SER 308 H -0.30 0.28 0.24 -0.55 8.46 8.13 1ofiA1 SER 308 HA 0.09 0.45 1.11 -0.75 4.49 5.38 1ofiA1 SER 308 HB2 0.19 -0.03 0.11 -0.04 3.95 4.17 1ofiA1 SER 308 HB3 0.24 0.05 -0.06 -0.04 3.93 4.12 1ofiA1 GLY 309 H 0.13 0.27 0.25 -0.55 8.43 8.54 1ofiA1 GLY 309 HA2 -0.11 -0.16 0.43 -0.51 4.01 3.66 1ofiA1 GLY 309 HA3 -0.15 0.15 0.52 -0.51 4.01 4.02 1ofiA1 ALA 310 H -0.12 -0.05 0.22 -0.55 8.40 7.91 1ofiA1 ALA 310 HA 0.10 0.28 0.72 -0.75 4.34 4.69 1ofiA1 ALA 310 HB3 0.02 -0.02 0.07 -0.04 1.41 1.43 1ofiA1 PHE 311 H -0.20 -0.18 0.13 -0.55 8.34 7.53 1ofiA1 PHE 311 HA 0.01 -0.08 0.32 -0.75 4.62 4.11 1ofiA1 PHE 311 HB2 0.01 0.11 -0.38 -0.04 3.15 2.85 1ofiA1 PHE 311 HB3 0.01 0.28 0.26 -0.04 3.06 3.57 1ofiA1 PHE 311 HD2 0.01 0.04 -0.60 -0.04 7.28 6.69 1ofiA1 PHE 311 HE2 -0.00 0.11 -0.25 -0.04 7.38 7.19 1ofiA1 PHE 311 HZ -0.01 0.07 -0.21 -0.04 7.32 7.14 1ofiA1 GLN 312 H 0.04 -0.14 -0.25 -0.55 8.47 7.57 1ofiA1 GLN 312 HA 0.06 0.18 0.42 -0.75 4.36 4.26 1ofiA1 GLN 312 HB2 0.02 0.07 -0.06 -0.04 2.15 2.15 1ofiA1 GLN 312 HB3 0.03 0.03 0.03 -0.04 2.02 2.06 1ofiA1 GLN 312 HG2 0.01 -0.16 0.02 -0.04 2.40 2.23 1ofiA1 GLN 312 HG3 0.00 -0.11 0.08 -0.04 2.39 2.33 1ofiA1 GLN 312 HE21 -0.00 0.04 0.02 -0.04 6.97 6.99 1ofiA1 GLN 312 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1ofiA1 VAL 313 H 0.02 -0.11 -0.02 -0.55 8.24 7.58 1ofiA1 VAL 313 HA 0.03 0.17 0.56 -0.75 4.13 4.14 1ofiA1 VAL 313 HB 0.01 0.06 -0.03 -0.04 2.12 2.12 1ofiA1 VAL 313 HG13 0.00 0.00 -0.00 -0.04 0.97 0.93 1ofiA1 VAL 313 HG23 -0.01 -0.05 0.07 -0.04 0.95 0.92 1ofiA1 ALA 314 H 0.05 -0.12 -0.06 -0.55 8.40 7.72 1ofiA1 ALA 314 HA 0.09 0.16 0.71 -0.75 4.34 4.55 1ofiA1 ALA 314 HB3 0.09 -0.01 0.06 -0.04 1.41 1.51 1ofiA1 ARG 315 H 0.11 0.08 0.15 -0.55 8.46 8.25 1ofiA1 ARG 315 HA 0.03 0.30 0.66 -0.75 4.34 4.58 1ofiA1 ARG 315 HB2 0.02 0.11 0.04 -0.04 1.90 2.04 1ofiA1 ARG 315 HB3 0.01 -0.09 0.06 -0.04 1.80 1.74 1ofiA1 ARG 315 HG2 -0.03 0.02 0.05 -0.04 1.67 1.66 1ofiA1 ARG 315 HG3 -0.09 -0.02 0.17 -0.04 1.67 1.68 1ofiA1 ARG 315 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1ofiA1 ARG 315 HD3 -0.04 -0.00 0.03 -0.04 3.22 3.18 1ofiA1 PRO 316 HA -0.24 0.09 0.55 -0.51 4.44 4.34 1ofiA1 PRO 316 HB2 -0.25 0.09 -0.01 -0.04 2.28 2.06 1ofiA1 PRO 316 HB3 -0.39 0.08 0.04 -0.04 2.02 1.72 1ofiA1 PRO 316 HG2 -0.50 0.11 -0.02 -0.04 2.03 1.58 1ofiA1 PRO 316 HG3 -1.77 -0.00 -0.10 -0.04 2.03 0.11 1ofiA1 PRO 316 HD2 -0.25 0.13 0.17 -0.04 3.68 3.69 1ofiA1 PRO 316 HD3 -0.42 0.20 0.12 -0.04 3.65 3.51 1ofiA1 SER 317 H -0.07 0.08 -0.32 -0.55 8.46 7.60 1ofiA1 SER 317 HA -0.03 0.15 0.36 -0.75 4.49 4.21 1ofiA1 SER 317 HB2 -0.01 -0.01 -0.07 -0.04 3.95 3.82 1ofiA1 SER 317 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 1ofiA1 ASP 318 H 0.04 0.21 -0.77 -0.55 8.40 7.33 1ofiA1 ASP 318 HA 0.02 0.18 0.66 -0.75 4.63 4.74 1ofiA1 ASP 318 HB2 0.11 0.13 0.05 -0.04 2.71 2.95 1ofiA1 ASP 318 HB3 0.05 -0.11 0.09 -0.04 2.70 2.69 1ofiA1 LEU 319 H 0.05 0.37 -0.28 -0.55 8.37 7.97 1ofiA1 LEU 319 HA 0.05 0.03 0.45 -0.75 4.35 4.12 1ofiA1 LEU 319 HB2 0.02 0.15 -0.00 -0.04 1.64 1.77 1ofiA1 LEU 319 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.57 1ofiA1 LEU 319 HG 0.18 -0.06 -0.01 -0.04 1.64 1.70 1ofiA1 LEU 319 HD13 0.07 0.01 -0.11 -0.04 0.93 0.86 1ofiA1 LEU 319 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 1ofiA1 ILE 320 H 0.01 0.07 0.13 -0.55 8.25 7.90 1ofiA1 ILE 320 HA -0.00 0.21 0.48 -0.75 4.18 4.12 1ofiA1 ILE 320 HB -0.01 0.04 0.09 -0.04 1.89 1.97 1ofiA1 ILE 320 HG12 -0.02 -0.00 0.08 -0.04 1.49 1.51 1ofiA1 ILE 320 HG13 -0.02 -0.29 -0.16 -0.04 1.21 0.70 1ofiA1 ILE 320 HG23 -0.00 0.03 0.08 -0.04 0.93 0.99 1ofiA1 ILE 320 HD13 -0.03 0.03 -0.13 -0.04 0.88 0.71 1ofiA1 PRO 321 HA -0.02 0.08 0.35 -0.51 4.44 4.34 1ofiA1 PRO 321 HB2 -0.01 0.00 0.03 -0.04 2.28 2.26 1ofiA1 PRO 321 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1ofiA1 PRO 321 HG2 -0.01 0.03 0.08 -0.04 2.03 2.10 1ofiA1 PRO 321 HG3 -0.01 0.12 0.10 -0.04 2.03 2.19 1ofiA1 PRO 321 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1ofiA1 PRO 321 HD3 -0.00 0.28 0.26 -0.04 3.65 4.15 1ofiA1 GLU 322 H -0.02 0.09 -0.37 -0.55 8.60 7.74 1ofiA1 GLU 322 HA -0.03 0.13 0.38 -0.75 4.29 4.02 1ofiA1 GLU 322 HB2 -0.03 -0.06 -0.04 -0.04 2.09 1.92 1ofiA1 GLU 322 HB3 -0.04 0.08 -0.04 -0.04 1.99 1.95 1ofiA1 GLU 322 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 1ofiA1 GLU 322 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.32 1ofiA1 LEU 323 H -0.03 0.50 -0.28 -0.55 8.37 8.02 1ofiA1 LEU 323 HA -0.05 0.18 0.54 -0.75 4.35 4.27 1ofiA1 LEU 323 HB2 -0.03 -0.09 0.03 -0.04 1.64 1.50 1ofiA1 LEU 323 HB3 -0.01 0.01 -0.08 -0.04 1.64 1.52 1ofiA1 LEU 323 HG -0.02 0.02 -0.15 -0.04 1.64 1.45 1ofiA1 LEU 323 HD13 -0.08 0.01 -0.11 -0.04 0.93 0.71 1ofiA1 LEU 323 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 1ofiA1 GLN 324 H -0.02 0.34 -0.14 -0.55 8.47 8.11 1ofiA1 GLN 324 HA -0.02 0.06 0.25 -0.75 4.36 3.90 1ofiA1 GLN 324 HB2 -0.02 0.03 -0.11 -0.04 2.15 2.02 1ofiA1 GLN 324 HB3 -0.02 0.03 -0.02 -0.04 2.02 1.97 1ofiA1 GLN 324 HG2 -0.03 0.02 -0.16 -0.04 2.40 2.19 1ofiA1 GLN 324 HG3 -0.04 0.02 -0.04 -0.04 2.39 2.29 1ofiA1 GLN 324 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.82 1ofiA1 GLN 324 HE22 -0.03 0.02 -0.07 -0.04 7.69 7.57 1ofiA1 GLY 325 H -0.03 0.26 -0.73 -0.55 8.43 7.39 1ofiA1 GLY 325 HA2 -0.02 0.02 0.22 -0.51 4.01 3.72 1ofiA1 GLY 325 HA3 -0.03 0.02 0.16 -0.51 4.01 3.66 1ofiA1 ARG 326 H -0.04 0.58 -0.56 -0.55 8.46 7.89 1ofiA1 ARG 326 HA -0.03 0.19 0.87 -0.75 4.34 4.61 1ofiA1 ARG 326 HB2 -0.08 -0.07 0.05 -0.04 1.90 1.76 1ofiA1 ARG 326 HB3 -0.09 -0.00 0.11 -0.04 1.80 1.78 1ofiA1 ARG 326 HG2 -0.05 0.08 -0.15 -0.04 1.67 1.50 1ofiA1 ARG 326 HG3 -0.09 -0.10 -0.04 -0.04 1.67 1.40 1ofiA1 ARG 326 HD2 -0.07 0.06 -0.06 -0.04 3.22 3.10 1ofiA1 ARG 326 HD3 -0.05 0.10 -0.07 -0.04 3.22 3.16 1ofiA1 LEU 327 H -0.02 0.38 -0.50 -0.55 8.37 7.69 1ofiA1 LEU 327 HA 0.01 0.14 0.41 -0.75 4.35 4.16 1ofiA1 LEU 327 HB2 -0.01 0.01 0.02 -0.04 1.64 1.62 1ofiA1 LEU 327 HB3 0.00 -0.09 -0.06 -0.04 1.64 1.45 1ofiA1 LEU 327 HG -0.02 0.04 -0.41 -0.04 1.64 1.22 1ofiA1 LEU 327 HD13 0.02 -0.06 -0.16 -0.04 0.93 0.69 1ofiA1 LEU 327 HD23 0.03 0.03 -0.18 -0.04 0.89 0.73 1ofiA1 PRO 328 HA -0.01 0.04 0.36 -0.51 4.44 4.32 1ofiA1 PRO 328 HB2 0.01 -0.13 0.10 -0.04 2.28 2.22 1ofiA1 PRO 328 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 1ofiA1 PRO 328 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1ofiA1 PRO 328 HG3 -0.01 0.19 -0.02 -0.04 2.03 2.16 1ofiA1 PRO 328 HD2 0.02 0.45 -0.09 -0.04 3.68 4.02 1ofiA1 PRO 328 HD3 -0.00 0.11 -1.13 -0.04 3.65 2.59 1ofiA1 ILE 329 H 0.02 0.28 -0.04 -0.55 8.25 7.96 1ofiA1 ILE 329 HA 0.01 -0.03 0.45 -0.75 4.18 3.85 1ofiA1 ILE 329 HB 0.03 0.21 0.04 -0.04 1.89 2.13 1ofiA1 ILE 329 HG12 0.02 -0.07 0.02 -0.04 1.49 1.42 1ofiA1 ILE 329 HG13 0.02 -0.01 0.05 -0.04 1.21 1.23 1ofiA1 ILE 329 HG23 0.03 -0.06 -0.18 -0.04 0.93 0.68 1ofiA1 ILE 329 HD13 0.04 0.11 0.06 -0.04 0.88 1.05 1ofiA1 ARG 330 H -0.00 0.17 0.17 -0.55 8.46 8.24 1ofiA1 ARG 330 HA 0.00 0.17 1.09 -0.75 4.34 4.85 1ofiA1 ARG 330 HB2 -0.04 -0.10 0.16 -0.04 1.90 1.88 1ofiA1 ARG 330 HB3 -0.06 0.00 0.09 -0.04 1.80 1.80 1ofiA1 ARG 330 HG2 -0.02 0.20 -0.68 -0.04 1.67 1.12 1ofiA1 ARG 330 HG3 -0.03 0.03 0.01 -0.04 1.67 1.63 1ofiA1 ARG 330 HD2 -0.10 -0.10 -0.03 -0.04 3.22 2.95 1ofiA1 ARG 330 HD3 -0.06 0.22 -0.01 -0.04 3.22 3.34 1ofiA1 VAL 331 H 0.03 0.29 0.15 -0.55 8.24 8.16 1ofiA1 VAL 331 HA 0.01 0.21 0.89 -0.75 4.13 4.49 1ofiA1 VAL 331 HB 0.03 -0.21 -0.09 -0.04 2.12 1.82 1ofiA1 VAL 331 HG13 0.03 0.03 -0.18 -0.04 0.97 0.82 1ofiA1 VAL 331 HG23 0.05 -0.01 -0.13 -0.04 0.95 0.82 1ofiA1 GLU 332 H 0.02 0.07 0.07 -0.55 8.60 8.22 1ofiA1 GLU 332 HA 0.03 0.28 1.09 -0.75 4.29 4.93 1ofiA1 GLU 332 HB2 0.01 -0.08 0.13 -0.04 2.09 2.11 1ofiA1 GLU 332 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 1ofiA1 GLU 332 HG2 0.01 0.10 0.07 -0.04 2.34 2.48 1ofiA1 GLU 332 HG3 -0.01 0.04 -0.34 -0.04 2.34 2.00 1ofiA1 LEU 333 H 0.05 0.14 0.05 -0.55 8.37 8.07 1ofiA1 LEU 333 HA 0.03 -0.10 0.53 -0.75 4.35 4.07 1ofiA1 LEU 333 HB2 0.06 -0.01 -0.06 -0.04 1.64 1.59 1ofiA1 LEU 333 HB3 0.04 0.12 -0.05 -0.04 1.64 1.71 1ofiA1 LEU 333 HG 0.04 -0.06 -0.04 -0.04 1.64 1.54 1ofiA1 LEU 333 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.84 1ofiA1 LEU 333 HD23 0.05 0.04 -0.30 -0.04 0.89 0.64 1ofiA1 THR 334 H 0.02 0.03 0.25 -0.55 8.28 8.03 1ofiA1 THR 334 HA 0.02 0.26 1.01 -0.75 4.39 4.93 1ofiA1 THR 334 HB 0.01 0.03 0.09 -0.04 4.32 4.41 1ofiA1 THR 334 HG23 0.00 0.00 0.08 -0.04 1.22 1.26 1ofiA1 ALA 335 H 0.02 0.12 0.18 -0.55 8.40 8.17 1ofiA1 ALA 335 HA 0.02 0.03 0.42 -0.75 4.34 4.06 1ofiA1 ALA 335 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 1ofiA1 LEU 336 H -0.01 0.12 0.16 -0.55 8.37 8.10 1ofiA1 LEU 336 HA -0.08 0.17 0.95 -0.75 4.35 4.63 1ofiA1 LEU 336 HB2 -0.02 0.00 0.10 -0.04 1.64 1.68 1ofiA1 LEU 336 HB3 -0.43 -0.01 -0.03 -0.04 1.64 1.13 1ofiA1 LEU 336 HG -0.06 -0.06 0.02 -0.04 1.64 1.50 1ofiA1 LEU 336 HD13 -0.01 0.05 -0.13 -0.04 0.93 0.81 1ofiA1 LEU 336 HD23 0.10 0.02 0.07 -0.04 0.89 1.04 1ofiA1 SER 337 H -0.19 0.10 0.18 -0.55 8.46 8.00 1ofiA1 SER 337 HA 0.12 0.31 0.86 -0.75 4.49 5.02 1ofiA1 SER 337 HB2 -0.22 -0.04 0.14 -0.04 3.95 3.79 1ofiA1 SER 337 HB3 -0.06 0.16 -0.00 -0.04 3.93 3.98 1ofiA1 ALA 338 H -0.67 0.26 0.16 -0.55 8.40 7.60 1ofiA1 ALA 338 HA 0.03 0.11 0.33 -0.75 4.34 4.06 1ofiA1 ALA 338 HB3 -0.31 0.04 0.08 -0.04 1.41 1.18 1ofiA1 ALA 339 H -0.18 0.13 -0.08 -0.55 8.40 7.73 1ofiA1 ALA 339 HA -0.05 0.09 0.33 -0.75 4.34 3.96 1ofiA1 ALA 339 HB3 -0.08 0.03 0.04 -0.04 1.41 1.36 1ofiA1 ASP 340 H -0.15 0.02 -0.65 -0.55 8.40 7.07 1ofiA1 ASP 340 HA -0.04 0.11 0.47 -0.75 4.63 4.41 1ofiA1 ASP 340 HB2 -0.25 0.03 0.26 -0.04 2.71 2.71 1ofiA1 ASP 340 HB3 -0.11 0.06 -0.00 -0.04 2.70 2.61 1ofiA1 PHE 341 H -0.20 0.60 0.07 -0.55 8.34 8.25 1ofiA1 PHE 341 HA -0.00 0.00 0.34 -0.75 4.62 4.20 1ofiA1 PHE 341 HB2 0.01 0.12 0.22 -0.04 3.15 3.46 1ofiA1 PHE 341 HB3 -0.01 -0.03 0.02 -0.04 3.06 2.99 1ofiA1 PHE 341 HD2 0.07 0.03 0.02 -0.04 7.28 7.37 1ofiA1 PHE 341 HE2 0.09 -0.01 -0.12 -0.04 7.38 7.30 1ofiA1 PHE 341 HZ 0.03 0.16 -0.10 -0.04 7.32 7.36 1ofiA1 GLU 342 H 0.12 0.50 -0.11 -0.55 8.60 8.56 1ofiA1 GLU 342 HA 0.03 -0.02 0.25 -0.75 4.29 3.79 1ofiA1 GLU 342 HB2 0.01 0.19 0.03 -0.04 2.09 2.28 1ofiA1 GLU 342 HB3 0.01 -0.00 -0.10 -0.04 1.99 1.86 1ofiA1 GLU 342 HG2 0.02 -0.04 -0.13 -0.04 2.34 2.15 1ofiA1 GLU 342 HG3 0.02 0.08 -0.02 -0.04 2.34 2.38 1ofiA1 ARG 343 H 0.03 0.33 -0.48 -0.55 8.46 7.79 1ofiA1 ARG 343 HA 0.00 -0.03 0.46 -0.75 4.34 4.03 1ofiA1 ARG 343 HB2 0.01 0.17 0.22 -0.04 1.90 2.26 1ofiA1 ARG 343 HB3 0.00 -0.03 0.07 -0.04 1.80 1.81 1ofiA1 ARG 343 HG2 -0.00 -0.09 0.06 -0.04 1.67 1.59 1ofiA1 ARG 343 HG3 -0.01 0.43 0.26 -0.04 1.67 2.32 1ofiA1 ARG 343 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1ofiA1 ARG 343 HD3 -0.01 -0.08 0.03 -0.04 3.22 3.12 1ofiA1 ILE 344 H 0.06 0.47 0.12 -0.55 8.25 8.35 1ofiA1 ILE 344 HA 0.02 0.09 0.43 -0.75 4.18 3.97 1ofiA1 ILE 344 HB 0.11 0.01 0.13 -0.04 1.89 2.10 1ofiA1 ILE 344 HG12 0.06 0.01 0.05 -0.04 1.49 1.56 1ofiA1 ILE 344 HG13 0.08 0.08 -0.02 -0.04 1.21 1.31 1ofiA1 ILE 344 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.80 1ofiA1 ILE 344 HD13 0.19 -0.03 -0.03 -0.04 0.88 0.98 1ofiA1 LEU 345 H 0.02 0.86 -0.20 -0.55 8.37 8.50 1ofiA1 LEU 345 HA -0.09 -0.12 0.36 -0.75 4.35 3.74 1ofiA1 LEU 345 HB2 -0.02 0.18 -0.03 -0.04 1.64 1.72 1ofiA1 LEU 345 HB3 -0.08 0.05 -0.01 -0.04 1.64 1.57 1ofiA1 LEU 345 HG -0.20 -0.05 -0.01 -0.04 1.64 1.34 1ofiA1 LEU 345 HD13 -0.19 -0.03 -0.02 -0.04 0.93 0.66 1ofiA1 LEU 345 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 1ofiA1 THR 346 H -0.02 0.26 -0.38 -0.55 8.28 7.60 1ofiA1 THR 346 HA -0.03 0.04 1.03 -0.75 4.39 4.68 1ofiA1 THR 346 HB 0.00 0.03 -0.07 -0.04 4.32 4.24 1ofiA1 THR 346 HG23 -0.02 -0.05 -0.15 -0.04 1.22 0.95 1ofiA1 GLU 347 H -0.00 0.35 0.23 -0.55 8.60 8.63 1ofiA1 GLU 347 HA 0.01 -0.02 0.41 -0.75 4.29 3.93 1ofiA1 GLU 347 HB2 -0.00 0.11 0.15 -0.04 2.09 2.31 1ofiA1 GLU 347 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1ofiA1 GLU 347 HG2 0.00 -0.09 0.10 -0.04 2.34 2.31 1ofiA1 GLU 347 HG3 0.00 -0.01 0.27 -0.04 2.34 2.56 1ofiA1 PRO 348 HA -0.08 0.19 0.14 -0.51 4.44 4.19 1ofiA1 PRO 348 HB2 0.01 0.00 -0.24 -0.04 2.28 2.02 1ofiA1 PRO 348 HB3 -0.02 0.05 0.03 -0.04 2.02 2.05 1ofiA1 PRO 348 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 1ofiA1 PRO 348 HG3 -0.00 0.05 -0.08 -0.04 2.03 1.96 1ofiA1 PRO 348 HD2 -0.00 0.12 -0.19 -0.04 3.68 3.58 1ofiA1 PRO 348 HD3 0.00 0.20 0.22 -0.04 3.65 4.03 1ofiA1 HIS 349 H -0.17 0.09 -0.04 -0.55 8.41 7.74 1ofiA1 HIS 349 HA -0.10 0.09 0.61 -0.75 4.63 4.49 1ofiA1 HIS 349 HB2 -0.55 -0.03 0.12 -0.04 3.26 2.76 1ofiA1 HIS 349 HB3 -0.10 0.02 -0.03 -0.04 3.20 3.05 1ofiA1 HIS 349 HD2 -0.14 0.11 -0.15 -0.04 6.97 6.75 1ofiA1 HIS 349 HE1 -0.04 0.01 0.01 -0.04 7.75 7.70 1ofiA1 ALA 350 H 0.01 0.14 0.11 -0.55 8.40 8.11 1ofiA1 ALA 350 HA 0.02 -0.01 0.26 -0.75 4.34 3.86 1ofiA1 ALA 350 HB3 0.06 0.06 -0.01 -0.04 1.41 1.48 1ofiA1 SER 351 H 0.02 0.14 -0.16 -0.55 8.46 7.91 1ofiA1 SER 351 HA 0.01 0.17 0.33 -0.75 4.49 4.25 1ofiA1 SER 351 HB2 -0.02 0.25 -0.27 -0.04 3.95 3.87 1ofiA1 SER 351 HB3 0.00 0.32 -0.30 -0.04 3.93 3.91 1ofiA1 LEU 352 H -0.05 0.22 0.07 -0.55 8.37 8.06 1ofiA1 LEU 352 HA 0.06 0.08 0.32 -0.75 4.35 4.06 1ofiA1 LEU 352 HB2 -0.15 0.01 0.14 -0.04 1.64 1.60 1ofiA1 LEU 352 HB3 -0.11 -0.01 -0.03 -0.04 1.64 1.45 1ofiA1 LEU 352 HG -0.25 0.05 0.02 -0.04 1.64 1.42 1ofiA1 LEU 352 HD13 -0.45 -0.02 -0.20 -0.04 0.93 0.22 1ofiA1 LEU 352 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1ofiA1 THR 353 H -0.14 0.35 -0.07 -0.55 8.28 7.87 1ofiA1 THR 353 HA -0.14 -0.03 0.37 -0.75 4.39 3.84 1ofiA1 THR 353 HB -0.06 -0.05 -0.01 -0.04 4.32 4.16 1ofiA1 THR 353 HG23 -0.83 -0.02 0.04 -0.04 1.22 0.37 1ofiA1 GLU 354 H 0.02 0.12 -0.27 -0.55 8.60 7.92 1ofiA1 GLU 354 HA 0.07 0.01 0.38 -0.75 4.29 4.00 1ofiA1 GLU 354 HB2 0.03 0.08 0.12 -0.04 2.09 2.27 1ofiA1 GLU 354 HB3 0.02 -0.01 0.03 -0.04 1.99 2.00 1ofiA1 GLU 354 HG2 0.03 -0.00 0.10 -0.04 2.34 2.43 1ofiA1 GLU 354 HG3 0.02 0.06 0.11 -0.04 2.34 2.49 1ofiA1 GLN 355 H 0.07 0.57 -0.49 -0.55 8.47 8.08 1ofiA1 GLN 355 HA 0.02 0.05 0.46 -0.75 4.36 4.13 1ofiA1 GLN 355 HB2 0.09 0.14 0.12 -0.04 2.15 2.45 1ofiA1 GLN 355 HB3 -0.04 -0.06 -0.08 -0.04 2.02 1.80 1ofiA1 GLN 355 HG2 0.00 -0.03 -0.05 -0.04 2.40 2.29 1ofiA1 GLN 355 HG3 0.04 0.01 -0.17 -0.04 2.39 2.22 1ofiA1 GLN 355 HE21 0.08 -0.08 -0.05 -0.04 6.97 6.89 1ofiA1 GLN 355 HE22 0.06 0.26 -0.08 -0.04 7.69 7.89 1ofiA1 TYR 356 H 0.30 0.56 0.15 -0.55 8.29 8.76 1ofiA1 TYR 356 HA 0.07 0.02 0.40 -0.75 4.56 4.29 1ofiA1 TYR 356 HB2 0.17 0.02 0.11 -0.04 3.06 3.32 1ofiA1 TYR 356 HB3 0.17 -0.03 -0.02 -0.04 2.98 3.06 1ofiA1 TYR 356 HD2 0.05 0.06 0.01 -0.04 7.15 7.23 1ofiA1 TYR 356 HE2 0.04 0.02 -0.05 -0.04 6.85 6.82 1ofiA1 LYS 357 H 0.26 0.61 -0.29 -0.55 8.42 8.44 1ofiA1 LYS 357 HA 0.12 -0.09 0.32 -0.75 4.32 3.91 1ofiA1 LYS 357 HB2 0.24 0.07 0.08 -0.04 1.87 2.21 1ofiA1 LYS 357 HB3 0.11 0.13 0.11 -0.04 1.79 2.11 1ofiA1 LYS 357 HG2 0.05 0.02 -0.04 -0.04 1.46 1.45 1ofiA1 LYS 357 HG3 0.06 -0.00 0.07 -0.04 1.46 1.54 1ofiA1 LYS 357 HD2 0.17 -0.14 -0.02 -0.04 1.69 1.66 1ofiA1 LYS 357 HD3 0.09 0.02 0.01 -0.04 1.68 1.75 1ofiA1 LYS 357 HE2 0.04 0.00 0.05 -0.04 2.99 3.03 1ofiA1 LYS 357 HE3 0.03 0.34 0.20 -0.04 2.99 3.53 1ofiA1 ALA 358 H 0.06 0.51 -0.07 -0.55 8.40 8.35 1ofiA1 ALA 358 HA 0.02 0.01 0.41 -0.75 4.34 4.02 1ofiA1 ALA 358 HB3 0.01 0.01 0.14 -0.04 1.41 1.52 1ofiA1 LEU 359 H -0.01 0.50 -0.31 -0.55 8.37 8.00 1ofiA1 LEU 359 HA -0.03 0.06 0.50 -0.75 4.35 4.13 1ofiA1 LEU 359 HB2 -0.12 0.09 0.19 -0.04 1.64 1.75 1ofiA1 LEU 359 HB3 -0.08 -0.03 -0.04 -0.04 1.64 1.45 1ofiA1 LEU 359 HG -0.18 -0.04 -0.03 -0.04 1.64 1.35 1ofiA1 LEU 359 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.82 1ofiA1 LEU 359 HD23 -0.15 -0.02 -0.15 -0.04 0.89 0.53 1ofiA1 MET 360 H 0.03 0.64 0.12 -0.55 8.47 8.72 1ofiA1 MET 360 HA 0.02 0.00 0.37 -0.75 4.52 4.16 1ofiA1 MET 360 HB2 0.04 0.09 0.00 -0.04 2.15 2.25 1ofiA1 MET 360 HB3 0.03 -0.07 -0.06 -0.04 2.03 1.89 1ofiA1 MET 360 HG2 0.12 0.27 0.05 -0.04 2.63 3.03 1ofiA1 MET 360 HG3 0.10 -0.12 -0.10 -0.04 2.56 2.40 1ofiA1 MET 360 HE3 0.24 -0.04 -0.09 -0.04 2.10 2.18 1ofiA1 ALA 361 H 0.01 0.36 -0.61 -0.55 8.40 7.62 1ofiA1 ALA 361 HA 0.00 0.33 0.52 -0.75 4.34 4.44 1ofiA1 ALA 361 HB3 0.01 0.06 0.14 -0.04 1.41 1.57 1ofiA1 THR 362 H -0.00 0.75 -0.53 -0.55 8.28 7.95 1ofiA1 THR 362 HA -0.01 0.07 0.61 -0.75 4.39 4.31 1ofiA1 THR 362 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1ofiA1 THR 362 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.13 1ofiA1 GLU 363 H -0.01 0.27 0.03 -0.55 8.60 8.35 1ofiA1 GLU 363 HA -0.01 0.05 0.50 -0.75 4.29 4.07 1ofiA1 GLU 363 HB2 -0.01 0.06 -0.02 -0.04 2.09 2.08 1ofiA1 GLU 363 HB3 -0.02 0.06 0.02 -0.04 1.99 2.01 1ofiA1 GLU 363 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1ofiA1 GLU 363 HG3 -0.01 -0.05 -0.16 -0.04 2.34 2.08 1ofiA1 GLY 364 H -0.01 0.12 -0.69 -0.55 8.43 7.31 1ofiA1 GLY 364 HA2 -0.01 0.08 0.22 -0.51 4.01 3.79 1ofiA1 GLY 364 HA3 -0.01 0.07 0.77 -0.51 4.01 4.33 1ofiA1 VAL 365 H -0.00 0.32 0.09 -0.55 8.24 8.10 1ofiA1 VAL 365 HA -0.01 0.33 0.84 -0.75 4.13 4.54 1ofiA1 VAL 365 HB 0.01 0.03 -0.10 -0.04 2.12 2.02 1ofiA1 VAL 365 HG13 0.00 -0.04 -0.30 -0.04 0.97 0.58 1ofiA1 VAL 365 HG23 -0.00 0.01 -0.34 -0.04 0.95 0.57 1ofiA1 ASN 366 H -0.01 0.35 0.10 -0.55 8.53 8.42 1ofiA1 ASN 366 HA -0.00 0.18 0.92 -0.75 4.76 5.10 1ofiA1 ASN 366 HB2 -0.01 0.08 -0.11 -0.04 2.88 2.80 1ofiA1 ASN 366 HB3 -0.01 -0.00 0.18 -0.04 2.79 2.92 1ofiA1 ASN 366 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.91 1ofiA1 ASN 366 HD22 -0.00 0.04 -0.03 -0.04 7.74 7.71 1ofiA1 ILE 367 H -0.02 0.25 0.10 -0.55 8.25 8.04 1ofiA1 ILE 367 HA -0.08 0.28 1.00 -0.75 4.18 4.62 1ofiA1 ILE 367 HB -0.05 0.00 -0.07 -0.04 1.89 1.73 1ofiA1 ILE 367 HG12 -0.49 -0.01 -0.32 -0.04 1.49 0.63 1ofiA1 ILE 367 HG13 -0.27 -0.02 -0.07 -0.04 1.21 0.80 1ofiA1 ILE 367 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 1ofiA1 ILE 367 HD13 -0.51 -0.01 -0.15 -0.04 0.88 0.17 1ofiA1 ALA 368 H -0.18 0.39 0.29 -0.55 8.40 8.36 1ofiA1 ALA 368 HA -0.05 0.16 0.86 -0.75 4.34 4.56 1ofiA1 ALA 368 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 1ofiA1 PHE 369 H 0.09 0.21 0.10 -0.55 8.34 8.19 1ofiA1 PHE 369 HA 0.03 0.12 0.77 -0.75 4.62 4.79 1ofiA1 PHE 369 HB2 0.02 0.04 0.10 -0.04 3.15 3.27 1ofiA1 PHE 369 HB3 0.01 -0.04 -0.06 -0.04 3.06 2.93 1ofiA1 PHE 369 HD2 0.01 0.03 -0.01 -0.04 7.28 7.27 1ofiA1 PHE 369 HE2 -0.00 0.04 -0.04 -0.04 7.38 7.34 1ofiA1 PHE 369 HZ -0.04 0.04 -0.07 -0.04 7.32 7.20 1ofiA1 THR 370 H 0.15 0.47 0.32 -0.55 8.28 8.67 1ofiA1 THR 370 HA 0.07 0.25 0.87 -0.75 4.39 4.82 1ofiA1 THR 370 HB 0.04 0.05 0.08 -0.04 4.32 4.45 1ofiA1 THR 370 HG23 0.04 0.23 -0.09 -0.04 1.22 1.36 1ofiA1 THR 371 H 0.05 0.29 0.16 -0.55 8.28 8.23 1ofiA1 THR 371 HA 0.04 0.10 0.37 -0.75 4.39 4.14 1ofiA1 THR 371 HB 0.03 -0.08 0.17 -0.04 4.32 4.40 1ofiA1 THR 371 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 1ofiA1 ASP 372 H 0.03 0.13 -0.14 -0.55 8.40 7.87 1ofiA1 ASP 372 HA 0.02 0.07 0.31 -0.75 4.63 4.28 1ofiA1 ASP 372 HB2 0.03 -0.01 -0.00 -0.04 2.71 2.69 1ofiA1 ASP 372 HB3 0.02 0.08 0.10 -0.04 2.70 2.86 1ofiA1 ALA 373 H 0.07 0.42 -0.41 -0.55 8.40 7.93 1ofiA1 ALA 373 HA 0.05 0.01 0.38 -0.75 4.34 4.03 1ofiA1 ALA 373 HB3 0.14 -0.04 0.06 -0.04 1.41 1.53 1ofiA1 VAL 374 H 0.07 0.47 0.04 -0.55 8.24 8.27 1ofiA1 VAL 374 HA -0.05 -0.02 0.34 -0.75 4.13 3.64 1ofiA1 VAL 374 HB 0.01 0.10 0.15 -0.04 2.12 2.34 1ofiA1 VAL 374 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.77 1ofiA1 VAL 374 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1ofiA1 LYS 375 H 0.02 0.75 -0.15 -0.55 8.42 8.48 1ofiA1 LYS 375 HA 0.01 -0.05 0.31 -0.75 4.32 3.84 1ofiA1 LYS 375 HB2 0.01 -0.02 0.00 -0.04 1.87 1.82 1ofiA1 LYS 375 HB3 0.01 0.15 0.06 -0.04 1.79 1.97 1ofiA1 LYS 375 HG2 0.00 0.03 -0.16 -0.04 1.46 1.29 1ofiA1 LYS 375 HG3 -0.00 -0.07 0.01 -0.04 1.46 1.35 1ofiA1 LYS 375 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1ofiA1 LYS 375 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 1ofiA1 LYS 375 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.86 1ofiA1 LYS 375 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1ofiA1 LYS 376 H 0.02 0.41 -0.28 -0.55 8.42 8.02 1ofiA1 LYS 376 HA 0.02 -0.01 0.47 -0.75 4.32 4.04 1ofiA1 LYS 376 HB2 0.02 0.12 0.26 -0.04 1.87 2.23 1ofiA1 LYS 376 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.70 1ofiA1 LYS 376 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1ofiA1 LYS 376 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 1ofiA1 LYS 376 HD2 0.02 -0.12 0.03 -0.04 1.69 1.59 1ofiA1 LYS 376 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 1ofiA1 LYS 376 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1ofiA1 LYS 376 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 1ofiA1 ILE 377 H -0.01 0.65 0.02 -0.55 8.25 8.35 1ofiA1 ILE 377 HA -0.05 0.04 0.34 -0.75 4.18 3.75 1ofiA1 ILE 377 HB -0.08 0.10 0.15 -0.04 1.89 2.02 1ofiA1 ILE 377 HG12 -0.07 0.01 -0.02 -0.04 1.49 1.36 1ofiA1 ILE 377 HG13 -0.03 0.12 -0.10 -0.04 1.21 1.15 1ofiA1 ILE 377 HG23 -0.15 -0.02 -0.17 -0.04 0.93 0.54 1ofiA1 ILE 377 HD13 -0.17 -0.02 -0.08 -0.04 0.88 0.58 1ofiA1 ALA 378 H 0.00 0.66 -0.20 -0.55 8.40 8.32 1ofiA1 ALA 378 HA 0.05 -0.06 0.36 -0.75 4.34 3.93 1ofiA1 ALA 378 HB3 0.12 0.05 0.09 -0.04 1.41 1.63 1ofiA1 GLU 379 H 0.05 0.67 0.05 -0.55 8.60 8.82 1ofiA1 GLU 379 HA 0.09 -0.11 0.39 -0.75 4.29 3.91 1ofiA1 GLU 379 HB2 0.03 0.12 0.20 -0.04 2.09 2.40 1ofiA1 GLU 379 HB3 0.04 0.05 -0.05 -0.04 1.99 2.00 1ofiA1 GLU 379 HG2 0.01 0.02 0.02 -0.04 2.34 2.36 1ofiA1 GLU 379 HG3 -0.00 -0.08 0.09 -0.04 2.34 2.30 1ofiA1 ALA 380 H 0.04 0.61 -0.51 -0.55 8.40 8.00 1ofiA1 ALA 380 HA 0.04 0.00 0.37 -0.75 4.34 4.00 1ofiA1 ALA 380 HB3 -0.01 0.08 0.13 -0.04 1.41 1.56 1ofiA1 ALA 381 H -0.03 0.55 0.09 -0.55 8.40 8.46 1ofiA1 ALA 381 HA -0.09 -0.03 0.32 -0.75 4.34 3.79 1ofiA1 ALA 381 HB3 -0.45 -0.02 0.02 -0.04 1.41 0.93 1ofiA1 PHE 382 H 0.50 0.45 -0.07 -0.55 8.34 8.67 1ofiA1 PHE 382 HA 0.39 -0.04 0.31 -0.75 4.62 4.52 1ofiA1 PHE 382 HB2 0.28 -0.09 0.05 -0.04 3.15 3.35 1ofiA1 PHE 382 HB3 0.13 0.17 0.09 -0.04 3.06 3.41 1ofiA1 PHE 382 HD2 -0.08 0.04 -0.15 -0.04 7.28 7.05 1ofiA1 PHE 382 HE2 -0.04 0.07 0.08 -0.04 7.38 7.44 1ofiA1 PHE 382 HZ -0.02 0.04 0.04 -0.04 7.32 7.34 1ofiA1 ARG 383 H 0.24 0.53 -0.41 -0.55 8.46 8.26 1ofiA1 ARG 383 HA 0.15 -0.06 0.41 -0.75 4.34 4.10 1ofiA1 ARG 383 HB2 0.12 0.22 0.27 -0.04 1.90 2.47 1ofiA1 ARG 383 HB3 0.06 -0.12 0.31 -0.04 1.80 2.01 1ofiA1 ARG 383 HG2 0.06 0.03 0.06 -0.04 1.67 1.77 1ofiA1 ARG 383 HG3 0.05 -0.05 0.00 -0.04 1.67 1.63 1ofiA1 ARG 383 HD2 0.15 -0.06 0.07 -0.04 3.22 3.34 1ofiA1 ARG 383 HD3 0.12 0.01 0.05 -0.04 3.22 3.36 1ofiA1 VAL 384 H 0.03 0.34 0.12 -0.55 8.24 8.18 1ofiA1 VAL 384 HA -0.00 -0.03 0.29 -0.75 4.13 3.63 1ofiA1 VAL 384 HB -0.01 -0.01 0.09 -0.04 2.12 2.16 1ofiA1 VAL 384 HG13 -0.02 0.07 0.06 -0.04 0.97 1.04 1ofiA1 VAL 384 HG23 -0.02 -0.02 -0.17 -0.04 0.95 0.71 1ofiA1 ASN 385 H -0.03 0.59 -0.36 -0.55 8.53 8.18 1ofiA1 ASN 385 HA -0.03 -0.02 0.21 -0.75 4.76 4.16 1ofiA1 ASN 385 HB2 -0.06 0.18 0.07 -0.04 2.88 3.03 1ofiA1 ASN 385 HB3 -0.10 -0.06 -0.04 -0.04 2.79 2.55 1ofiA1 ASN 385 HD21 0.06 0.05 -0.00 -0.04 7.03 7.10 1ofiA1 ASN 385 HD22 0.24 -0.01 -0.14 -0.04 7.74 7.79 1ofiA1 GLU 386 H -0.19 0.73 0.08 -0.55 8.60 8.67 1ofiA1 GLU 386 HA -0.14 -0.05 0.51 -0.75 4.29 3.85 1ofiA1 GLU 386 HB2 -0.36 -0.10 0.19 -0.04 2.09 1.78 1ofiA1 GLU 386 HB3 -0.10 0.18 0.35 -0.04 1.99 2.37 1ofiA1 GLU 386 HG2 -0.02 0.06 -0.30 -0.04 2.34 2.03 1ofiA1 GLU 386 HG3 -0.04 -0.07 0.02 -0.04 2.34 2.21 1ofiA1 LYS 387 H -0.03 0.38 -0.03 -0.55 8.42 8.19 1ofiA1 LYS 387 HA -0.00 0.01 0.32 -0.75 4.32 3.90 1ofiA1 LYS 387 HB2 0.00 -0.05 -0.06 -0.04 1.87 1.71 1ofiA1 LYS 387 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.74 1ofiA1 LYS 387 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1ofiA1 LYS 387 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.40 1ofiA1 LYS 387 HD2 0.01 0.01 0.04 -0.04 1.69 1.72 1ofiA1 LYS 387 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1ofiA1 LYS 387 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1ofiA1 LYS 387 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1ofiA1 THR 388 H -0.02 0.58 -0.46 -0.55 8.28 7.82 1ofiA1 THR 388 HA -0.00 0.18 0.99 -0.75 4.39 4.80 1ofiA1 THR 388 HB -0.00 -0.06 0.13 -0.04 4.32 4.35 1ofiA1 THR 388 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 1ofiA1 GLU 389 H -0.01 0.09 0.10 -0.55 8.60 8.23 1ofiA1 GLU 389 HA -0.01 0.21 1.00 -0.75 4.29 4.73 1ofiA1 GLU 389 HB2 -0.00 0.02 0.01 -0.04 2.09 2.07 1ofiA1 GLU 389 HB3 -0.00 -0.07 0.14 -0.04 1.99 2.02 1ofiA1 GLU 389 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.20 1ofiA1 GLU 389 HG3 -0.00 -0.01 -0.31 -0.04 2.34 1.97 1ofiA1 ASN 390 H -0.02 0.23 0.17 -0.55 8.53 8.36 1ofiA1 ASN 390 HA -0.02 -0.03 0.55 -0.75 4.76 4.50 1ofiA1 ASN 390 HB2 -0.04 0.28 0.16 -0.04 2.88 3.23 1ofiA1 ASN 390 HB3 -0.01 -0.09 0.25 -0.04 2.79 2.89 1ofiA1 ASN 390 HD21 -0.10 -0.04 0.01 -0.04 7.03 6.86 1ofiA1 ASN 390 HD22 -0.10 0.13 -0.04 -0.04 7.74 7.70 1ofiA1 ILE 391 H 0.01 0.21 0.23 -0.55 8.25 8.15 1ofiA1 ILE 391 HA 0.02 0.22 0.87 -0.75 4.18 4.53 1ofiA1 ILE 391 HB 0.02 -0.08 0.14 -0.04 1.89 1.93 1ofiA1 ILE 391 HG12 -0.00 0.15 0.04 -0.04 1.49 1.64 1ofiA1 ILE 391 HG13 0.02 -0.23 -0.26 -0.04 1.21 0.69 1ofiA1 ILE 391 HG23 0.00 0.11 -0.10 -0.04 0.93 0.90 1ofiA1 ILE 391 HD13 0.00 0.00 -0.13 -0.04 0.88 0.71 1ofiA1 GLY 392 H 0.05 0.14 -0.28 -0.55 8.43 7.79 1ofiA1 GLY 392 HA2 0.10 0.12 0.25 -0.51 4.01 3.98 1ofiA1 GLY 392 HA3 0.08 -0.02 0.18 -0.51 4.01 3.74 1ofiA1 ALA 393 H 0.12 0.16 0.40 -0.55 8.40 8.54 1ofiA1 ALA 393 HA 0.17 0.14 0.76 -0.75 4.34 4.66 1ofiA1 ALA 393 HB3 0.18 0.02 0.12 -0.04 1.41 1.69 1ofiA1 ARG 394 H 0.08 0.26 0.03 -0.55 8.46 8.27 1ofiA1 ARG 394 HA 0.31 0.11 0.45 -0.75 4.34 4.45 1ofiA1 ARG 394 HB2 0.05 0.09 0.17 -0.04 1.90 2.16 1ofiA1 ARG 394 HB3 0.04 0.05 -0.07 -0.04 1.80 1.79 1ofiA1 ARG 394 HG2 0.03 -0.03 0.07 -0.04 1.67 1.70 1ofiA1 ARG 394 HG3 -0.00 0.04 0.04 -0.04 1.67 1.71 1ofiA1 ARG 394 HD2 -0.05 0.05 0.00 -0.04 3.22 3.18 1ofiA1 ARG 394 HD3 0.08 -0.10 0.15 -0.04 3.22 3.31 1ofiA1 ARG 395 H -0.01 0.15 -0.70 -0.55 8.46 7.34 1ofiA1 ARG 395 HA -0.04 0.08 0.22 -0.75 4.34 3.84 1ofiA1 ARG 395 HB2 -0.04 -0.01 -0.06 -0.04 1.90 1.75 1ofiA1 ARG 395 HB3 -0.19 0.11 -0.09 -0.04 1.80 1.59 1ofiA1 ARG 395 HG2 -0.09 0.15 -0.06 -0.04 1.67 1.63 1ofiA1 ARG 395 HG3 -0.18 -0.09 -0.16 -0.04 1.67 1.20 1ofiA1 ARG 395 HD2 -0.05 0.02 0.01 -0.04 3.22 3.15 1ofiA1 ARG 395 HD3 -0.05 -0.07 0.08 -0.04 3.22 3.13 1ofiA1 LEU 396 H -0.22 0.55 -0.52 -0.55 8.37 7.64 1ofiA1 LEU 396 HA -0.30 0.03 0.44 -0.75 4.35 3.77 1ofiA1 LEU 396 HB2 -0.34 0.15 0.08 -0.04 1.64 1.49 1ofiA1 LEU 396 HB3 -0.30 -0.03 0.00 -0.04 1.64 1.26 1ofiA1 LEU 396 HG -0.57 0.04 0.08 -0.04 1.64 1.15 1ofiA1 LEU 396 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.78 1ofiA1 LEU 396 HD23 -0.68 -0.03 -0.05 -0.04 0.89 0.09 1ofiA1 HIS 397 H -0.05 0.44 -0.18 -0.55 8.41 8.08 1ofiA1 HIS 397 HA -0.03 0.02 0.33 -0.75 4.63 4.19 1ofiA1 HIS 397 HB2 -0.02 0.24 0.16 -0.04 3.26 3.59 1ofiA1 HIS 397 HB3 0.00 -0.01 0.10 -0.04 3.20 3.25 1ofiA1 HIS 397 HD2 0.05 0.02 0.03 -0.04 6.97 7.02 1ofiA1 HIS 397 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 1ofiA1 THR 398 H -0.03 0.24 -0.90 -0.55 8.28 7.04 1ofiA1 THR 398 HA 0.00 0.14 0.60 -0.75 4.39 4.38 1ofiA1 THR 398 HB -0.05 0.04 0.24 -0.04 4.32 4.51 1ofiA1 THR 398 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 1ofiA1 VAL 399 H -0.09 0.41 0.15 -0.55 8.24 8.16 1ofiA1 VAL 399 HA -0.08 0.04 0.28 -0.75 4.13 3.62 1ofiA1 VAL 399 HB -0.14 0.01 0.10 -0.04 2.12 2.04 1ofiA1 VAL 399 HG13 -0.09 0.03 -0.03 -0.04 0.97 0.84 1ofiA1 VAL 399 HG23 -0.09 0.02 0.03 -0.04 0.95 0.87 1ofiA1 MET 400 H -0.14 0.51 -0.58 -0.55 8.47 7.71 1ofiA1 MET 400 HA -0.22 -0.02 0.37 -0.75 4.52 3.89 1ofiA1 MET 400 HB2 -0.20 0.42 0.08 -0.04 2.15 2.41 1ofiA1 MET 400 HB3 -0.18 0.03 -0.04 -0.04 2.03 1.81 1ofiA1 MET 400 HG2 -0.22 -0.06 -0.09 -0.04 2.63 2.22 1ofiA1 MET 400 HG3 -0.52 -0.01 -0.10 -0.04 2.56 1.90 1ofiA1 MET 400 HE3 -0.41 -0.01 -0.06 -0.04 2.10 1.58 1ofiA1 GLU 401 H -0.07 0.37 -0.16 -0.55 8.60 8.18 1ofiA1 GLU 401 HA -0.11 0.00 0.49 -0.75 4.29 3.92 1ofiA1 GLU 401 HB2 0.09 0.02 0.13 -0.04 2.09 2.29 1ofiA1 GLU 401 HB3 0.02 0.09 0.18 -0.04 1.99 2.24 1ofiA1 GLU 401 HG2 0.07 0.01 -0.01 -0.04 2.34 2.37 1ofiA1 GLU 401 HG3 0.03 -0.01 -0.18 -0.04 2.34 2.13 1ofiA1 ARG 402 H -0.07 0.66 -0.22 -0.55 8.46 8.28 1ofiA1 ARG 402 HA -0.03 0.05 0.42 -0.75 4.34 4.03 1ofiA1 ARG 402 HB2 -0.03 -0.06 -0.05 -0.04 1.90 1.72 1ofiA1 ARG 402 HB3 -0.06 0.02 -0.08 -0.04 1.80 1.64 1ofiA1 ARG 402 HG2 -0.04 0.13 -0.09 -0.04 1.67 1.64 1ofiA1 ARG 402 HG3 -0.03 -0.01 0.10 -0.04 1.67 1.69 1ofiA1 ARG 402 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.13 1ofiA1 ARG 402 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1ofiA1 LEU 403 H -0.12 0.23 -0.64 -0.55 8.37 7.29 1ofiA1 LEU 403 HA -0.12 0.17 0.76 -0.75 4.35 4.40 1ofiA1 LEU 403 HB2 -0.14 -0.05 0.01 -0.04 1.64 1.42 1ofiA1 LEU 403 HB3 -0.15 0.31 0.20 -0.04 1.64 1.96 1ofiA1 LEU 403 HG -0.15 0.03 -0.22 -0.04 1.64 1.26 1ofiA1 LEU 403 HD13 -0.40 -0.04 -0.13 -0.04 0.93 0.33 1ofiA1 LEU 403 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.71 1ofiA1 MET 404 H -0.17 0.53 0.11 -0.55 8.47 8.40 1ofiA1 MET 404 HA -0.03 0.03 0.44 -0.75 4.52 4.20 1ofiA1 MET 404 HB2 -0.26 0.08 0.07 -0.04 2.15 2.00 1ofiA1 MET 404 HB3 0.11 -0.05 0.12 -0.04 2.03 2.17 1ofiA1 MET 404 HG2 -0.27 0.10 0.05 -0.04 2.63 2.48 1ofiA1 MET 404 HG3 -0.70 -0.03 -0.01 -0.04 2.56 1.77 1ofiA1 MET 404 HE3 0.28 0.00 -0.08 -0.04 2.10 2.27 1ofiA1 ASP 405 H -0.02 0.21 -0.78 -0.55 8.40 7.26 1ofiA1 ASP 405 HA 0.07 0.05 0.29 -0.75 4.63 4.29 1ofiA1 ASP 405 HB2 -0.00 0.16 0.01 -0.04 2.71 2.84 1ofiA1 ASP 405 HB3 0.01 -0.13 0.09 -0.04 2.70 2.64 1ofiA1 LYS 406 H 0.05 0.21 -0.07 -0.55 8.42 8.06 1ofiA1 LYS 406 HA 0.11 0.02 0.30 -0.75 4.32 4.00 1ofiA1 LYS 406 HB2 0.12 0.05 0.08 -0.04 1.87 2.08 1ofiA1 LYS 406 HB3 0.14 0.02 -0.08 -0.04 1.79 1.82 1ofiA1 LYS 406 HG2 0.10 0.03 0.01 -0.04 1.46 1.56 1ofiA1 LYS 406 HG3 0.08 -0.01 0.04 -0.04 1.46 1.52 1ofiA1 LYS 406 HD2 0.03 -0.08 0.06 -0.04 1.69 1.66 1ofiA1 LYS 406 HD3 0.05 0.08 0.07 -0.04 1.68 1.84 1ofiA1 LYS 406 HE2 0.04 0.03 0.03 -0.04 2.99 3.05 1ofiA1 LYS 406 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1ofiA1 ILE 407 H 0.14 0.12 -0.24 -0.55 8.25 7.72 1ofiA1 ILE 407 HA 0.11 0.03 0.28 -0.75 4.18 3.85 1ofiA1 ILE 407 HB 0.13 0.04 0.01 -0.04 1.89 2.03 1ofiA1 ILE 407 HG12 0.13 0.02 -0.07 -0.04 1.49 1.53 1ofiA1 ILE 407 HG13 0.26 -0.01 -0.03 -0.04 1.21 1.38 1ofiA1 ILE 407 HG23 0.08 0.00 -0.20 -0.04 0.93 0.77 1ofiA1 ILE 407 HD13 0.15 -0.01 -0.12 -0.04 0.88 0.86 1ofiA1 SER 408 H 0.14 0.69 -0.12 -0.55 8.46 8.63 1ofiA1 SER 408 HA 0.12 -0.05 0.32 -0.75 4.49 4.13 1ofiA1 SER 408 HB2 0.20 0.16 0.12 -0.04 3.95 4.39 1ofiA1 SER 408 HB3 0.16 0.05 0.08 -0.04 3.93 4.18 1ofiA1 PHE 409 H 0.25 0.39 -0.32 -0.55 8.34 8.10 1ofiA1 PHE 409 HA 0.03 0.08 0.58 -0.75 4.62 4.55 1ofiA1 PHE 409 HB2 0.03 -0.01 0.04 -0.04 3.15 3.17 1ofiA1 PHE 409 HB3 0.03 0.01 0.18 -0.04 3.06 3.25 1ofiA1 PHE 409 HD2 0.02 -0.00 -0.01 -0.04 7.28 7.24 1ofiA1 PHE 409 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1ofiA1 PHE 409 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1ofiA1 SER 410 H 0.22 0.41 0.12 -0.55 8.46 8.67 1ofiA1 SER 410 HA -0.22 0.05 0.47 -0.75 4.49 4.03 1ofiA1 SER 410 HB2 0.07 0.04 -0.02 -0.04 3.95 4.00 1ofiA1 SER 410 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 1ofiA1 ALA 411 H 0.02 0.40 -0.60 -0.55 8.40 7.67 1ofiA1 ALA 411 HA 0.00 -0.02 0.24 -0.75 4.34 3.81 1ofiA1 ALA 411 HB3 0.03 0.05 -0.03 -0.04 1.41 1.42 1ofiA1 SER 412 H -0.09 0.24 -0.43 -0.55 8.46 7.63 1ofiA1 SER 412 HA -0.04 0.10 0.49 -0.75 4.49 4.28 1ofiA1 SER 412 HB2 -0.12 -0.02 0.06 -0.04 3.95 3.83 1ofiA1 SER 412 HB3 -0.07 -0.01 0.06 -0.04 3.93 3.87 1ofiA1 ASP 413 H -0.07 0.29 -0.20 -0.55 8.40 7.88 1ofiA1 ASP 413 HA -0.04 0.13 0.62 -0.75 4.63 4.59 1ofiA1 ASP 413 HB2 -0.04 0.05 0.14 -0.04 2.71 2.82 1ofiA1 ASP 413 HB3 -0.04 -0.03 0.17 -0.04 2.70 2.77 1ofiA1 MET 414 H -0.02 0.34 -0.69 -0.55 8.47 7.55 1ofiA1 MET 414 HA -0.02 0.16 0.79 -0.75 4.52 4.70 1ofiA1 MET 414 HB2 -0.01 0.12 -0.12 -0.04 2.15 2.10 1ofiA1 MET 414 HB3 -0.01 -0.12 0.03 -0.04 2.03 1.90 1ofiA1 MET 414 HG2 -0.01 0.01 -0.18 -0.04 2.63 2.41 1ofiA1 MET 414 HG3 -0.01 0.17 -0.44 -0.04 2.56 2.24 1ofiA1 MET 414 HE3 -0.01 -0.02 -0.10 -0.04 2.10 1.93 1ofiA1 ASN 415 H -0.02 0.14 -0.01 -0.55 8.53 8.09 1ofiA1 ASN 415 HA -0.01 0.20 0.27 -0.75 4.76 4.46 1ofiA1 ASN 415 HB2 -0.02 0.15 0.25 -0.04 2.88 3.22 1ofiA1 ASN 415 HB3 -0.01 -0.11 0.12 -0.04 2.79 2.74 1ofiA1 ASN 415 HD21 -0.01 -0.10 0.07 -0.04 7.03 6.95 1ofiA1 ASN 415 HD22 -0.01 0.20 0.16 -0.04 7.74 8.04 1ofiA1 GLY 416 H -0.01 0.61 0.32 -0.55 8.43 8.80 1ofiA1 GLY 416 HA2 -0.01 -0.06 0.43 -0.51 4.01 3.86 1ofiA1 GLY 416 HA3 -0.01 0.07 0.76 -0.51 4.01 4.32 1ofiA1 GLN 417 H -0.01 0.58 -0.21 -0.55 8.47 8.28 1ofiA1 GLN 417 HA -0.02 0.01 0.43 -0.75 4.36 4.03 1ofiA1 GLN 417 HB2 -0.02 -0.03 -0.05 -0.04 2.15 2.01 1ofiA1 GLN 417 HB3 -0.02 -0.08 0.14 -0.04 2.02 2.02 1ofiA1 GLN 417 HG2 -0.02 -0.08 0.00 -0.04 2.40 2.27 1ofiA1 GLN 417 HG3 -0.01 0.38 -0.01 -0.04 2.39 2.70 1ofiA1 GLN 417 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 1ofiA1 GLN 417 HE22 -0.01 0.06 0.03 -0.04 7.69 7.73 1ofiA1 THR 418 H -0.02 0.24 0.26 -0.55 8.28 8.21 1ofiA1 THR 418 HA -0.02 0.12 0.93 -0.75 4.39 4.66 1ofiA1 THR 418 HB -0.02 0.06 0.09 -0.04 4.32 4.41 1ofiA1 THR 418 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.05 1ofiA1 VAL 419 H -0.04 0.84 0.39 -0.55 8.24 8.88 1ofiA1 VAL 419 HA -0.06 0.19 1.04 -0.75 4.13 4.55 1ofiA1 VAL 419 HB -0.03 -0.10 -0.04 -0.04 2.12 1.91 1ofiA1 VAL 419 HG13 -0.05 -0.00 -0.09 -0.04 0.97 0.79 1ofiA1 VAL 419 HG23 -0.01 0.04 -0.30 -0.04 0.95 0.64 1ofiA1 ASN 420 H -0.08 0.22 0.12 -0.55 8.53 8.24 1ofiA1 ASN 420 HA -0.07 0.23 1.13 -0.75 4.76 5.29 1ofiA1 ASN 420 HB2 -0.05 0.02 0.11 -0.04 2.88 2.93 1ofiA1 ASN 420 HB3 -0.02 -0.08 -0.03 -0.04 2.79 2.61 1ofiA1 ASN 420 HD21 -0.02 0.04 -0.11 -0.04 7.03 6.90 1ofiA1 ASN 420 HD22 -0.03 0.01 -0.09 -0.04 7.74 7.59 1ofiA1 ILE 421 H -0.12 0.47 0.16 -0.55 8.25 8.22 1ofiA1 ILE 421 HA 0.36 0.13 0.83 -0.75 4.18 4.74 1ofiA1 ILE 421 HB -0.24 -0.06 0.17 -0.04 1.89 1.72 1ofiA1 ILE 421 HG12 0.28 0.04 -0.24 -0.04 1.49 1.53 1ofiA1 ILE 421 HG13 -0.27 0.00 -0.13 -0.04 1.21 0.77 1ofiA1 ILE 421 HG23 0.09 0.01 -0.05 -0.04 0.93 0.93 1ofiA1 ILE 421 HD13 -0.15 0.02 -0.11 -0.04 0.88 0.60 1ofiA1 ASP 422 H 0.15 0.24 0.15 -0.55 8.40 8.39 1ofiA1 ASP 422 HA 0.08 0.12 0.83 -0.75 4.63 4.91 1ofiA1 ASP 422 HB2 0.04 -0.13 0.17 -0.04 2.71 2.75 1ofiA1 ASP 422 HB3 0.03 0.11 -0.03 -0.04 2.70 2.77 1ofiA1 ALA 423 H 0.05 0.17 0.09 -0.55 8.40 8.16 1ofiA1 ALA 423 HA 0.05 0.12 0.40 -0.75 4.34 4.16 1ofiA1 ALA 423 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1ofiA1 ALA 424 H 0.05 0.10 0.01 -0.55 8.40 8.01 1ofiA1 ALA 424 HA 0.05 0.11 0.26 -0.75 4.34 4.00 1ofiA1 ALA 424 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 1ofiA1 TYR 425 H 0.17 -0.08 -0.83 -0.55 8.29 6.99 1ofiA1 TYR 425 HA 0.00 0.14 0.51 -0.75 4.56 4.45 1ofiA1 TYR 425 HB2 -0.00 -0.05 0.11 -0.04 3.06 3.07 1ofiA1 TYR 425 HB3 0.01 -0.00 0.18 -0.04 2.98 3.13 1ofiA1 TYR 425 HD2 -0.01 -0.06 0.02 -0.04 7.15 7.05 1ofiA1 TYR 425 HE2 -0.02 0.00 -0.09 -0.04 6.85 6.70 1ofiA1 VAL 426 H 0.09 0.36 0.12 -0.55 8.24 8.26 1ofiA1 VAL 426 HA -0.16 -0.00 0.33 -0.75 4.13 3.55 1ofiA1 VAL 426 HB 0.02 0.02 0.23 -0.04 2.12 2.35 1ofiA1 VAL 426 HG13 -0.03 -0.00 -0.22 -0.04 0.97 0.68 1ofiA1 VAL 426 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1ofiA1 ALA 427 H 0.03 0.61 -0.14 -0.55 8.40 8.37 1ofiA1 ALA 427 HA 0.01 0.02 0.29 -0.75 4.34 3.91 1ofiA1 ALA 427 HB3 0.03 -0.02 -0.05 -0.04 1.41 1.33 1ofiA1 ASP 428 H 0.06 0.68 -0.56 -0.55 8.40 8.03 1ofiA1 ASP 428 HA 0.03 0.16 0.77 -0.75 4.63 4.83 1ofiA1 ASP 428 HB2 0.05 -0.09 0.09 -0.04 2.71 2.73 1ofiA1 ASP 428 HB3 0.10 0.27 0.21 -0.04 2.70 3.23 1ofiA1 ALA 429 H -0.03 0.57 0.04 -0.55 8.40 8.43 1ofiA1 ALA 429 HA -0.01 0.10 0.81 -0.75 4.34 4.49 1ofiA1 ALA 429 HB3 -0.14 -0.00 0.14 -0.04 1.41 1.37 1ofiA1 LEU 430 H -0.02 0.34 -0.18 -0.55 8.37 7.96 1ofiA1 LEU 430 HA -0.03 0.11 0.80 -0.75 4.35 4.49 1ofiA1 LEU 430 HB2 -0.02 0.05 0.09 -0.04 1.64 1.72 1ofiA1 LEU 430 HB3 -0.03 -0.08 -0.03 -0.04 1.64 1.46 1ofiA1 LEU 430 HG -0.05 0.20 -0.03 -0.04 1.64 1.72 1ofiA1 LEU 430 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.71 1ofiA1 LEU 430 HD23 -0.07 0.02 -0.27 -0.04 0.89 0.53 1ofiA1 GLY 431 H -0.01 0.20 -0.15 -0.55 8.43 7.93 1ofiA1 GLY 431 HA2 0.00 0.07 0.25 -0.51 4.01 3.82 1ofiA1 GLY 431 HA3 -0.00 -0.11 0.30 -0.51 4.01 3.69 1ofiA1 GLU 432 H -0.00 -0.07 -0.08 -0.55 8.60 7.90 1ofiA1 GLU 432 HA 0.01 0.11 0.47 -0.75 4.29 4.12 1ofiA1 GLU 432 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 1ofiA1 GLU 432 HB3 0.01 0.26 0.20 -0.04 1.99 2.42 1ofiA1 GLU 432 HG2 0.00 -0.22 -0.41 -0.04 2.34 1.67 1ofiA1 GLU 432 HG3 0.00 0.08 -0.03 -0.04 2.34 2.35 1ofiA1 VAL 433 H 0.00 0.21 0.07 -0.55 8.24 7.97 1ofiA1 VAL 433 HA 0.00 0.03 0.44 -0.75 4.13 3.84 1ofiA1 VAL 433 HB 0.01 0.17 0.01 -0.04 2.12 2.27 1ofiA1 VAL 433 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 1ofiA1 VAL 433 HG23 0.00 0.03 -0.07 -0.04 0.95 0.88 1ofiA1 VAL 434 H -0.00 0.16 0.14 -0.55 8.24 7.99 1ofiA1 VAL 434 HA -0.00 0.20 1.00 -0.75 4.13 4.57 1ofiA1 VAL 434 HB -0.00 0.03 0.02 -0.04 2.12 2.13 1ofiA1 VAL 434 HG13 -0.00 0.00 0.05 -0.04 0.97 0.98 1ofiA1 VAL 434 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.82 1ofiA1 GLU 435 H -0.00 0.09 0.11 -0.55 8.60 8.25 1ofiA1 GLU 435 HA -0.00 -0.02 0.44 -0.75 4.29 3.95 1ofiA1 GLU 435 HB2 -0.00 0.09 -0.32 -0.04 2.09 1.83 1ofiA1 GLU 435 HB3 -0.00 -0.13 0.03 -0.04 1.99 1.85 1ofiA1 GLU 435 HG2 0.00 0.05 -0.00 -0.04 2.34 2.34 1ofiA1 GLU 435 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.36 1ofiA1 ASN 436 H -0.01 0.12 0.13 -0.55 8.53 8.23 1ofiA1 ASN 436 HA -0.01 0.10 0.28 -0.75 4.76 4.38 1ofiA1 ASN 436 HB2 -0.01 0.01 0.16 -0.04 2.88 2.99 1ofiA1 ASN 436 HB3 -0.02 -0.07 0.06 -0.04 2.79 2.72 1ofiA1 ASN 436 HD21 -0.01 0.03 0.03 -0.04 7.03 7.03 1ofiA1 ASN 436 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.73 1ofiA1 GLU 437 H -0.01 -0.09 -0.69 -0.55 8.60 7.27 1ofiA1 GLU 437 HA 0.00 -0.03 0.19 -0.75 4.29 3.70 1ofiA1 GLU 437 HB2 0.00 0.18 0.03 -0.04 2.09 2.26 1ofiA1 GLU 437 HB3 0.00 0.10 -0.07 -0.04 1.99 1.98 1ofiA1 GLU 437 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 1ofiA1 GLU 437 HG3 0.01 -0.07 0.20 -0.04 2.34 2.44 1ofiA1 ASP 438 H -0.03 -0.03 -0.44 -0.55 8.40 7.36 1ofiA1 ASP 438 HA -0.02 0.15 0.62 -0.75 4.63 4.63 1ofiA1 ASP 438 HB2 -0.03 0.08 0.04 -0.04 2.71 2.76 1ofiA1 ASP 438 HB3 -0.07 -0.02 0.15 -0.04 2.70 2.72 1ofiA1 LEU 439 H -0.00 0.31 0.23 -0.55 8.37 8.37 1ofiA1 LEU 439 HA 0.02 0.16 0.65 -0.75 4.35 4.42 1ofiA1 LEU 439 HB2 0.06 0.10 0.05 -0.04 1.64 1.80 1ofiA1 LEU 439 HB3 0.05 0.02 0.10 -0.04 1.64 1.76 1ofiA1 LEU 439 HG 0.16 -0.04 0.16 -0.04 1.64 1.88 1ofiA1 LEU 439 HD13 0.25 0.00 0.03 -0.04 0.93 1.17 1ofiA1 LEU 439 HD23 0.06 0.01 0.03 -0.04 0.89 0.96 1ofiA1 SER 440 H -0.06 0.04 -0.36 -0.55 8.46 7.53 1ofiA1 SER 440 HA -0.00 0.14 0.60 -0.75 4.49 4.48 1ofiA1 SER 440 HB2 -0.05 0.00 0.03 -0.04 3.95 3.89 1ofiA1 SER 440 HB3 -0.02 0.08 0.03 -0.04 3.93 3.98 1ofiA1 ARG 441 H -0.22 0.14 -0.18 -0.55 8.46 7.64 1ofiA1 ARG 441 HA -0.15 0.10 0.29 -0.75 4.34 3.83 1ofiA1 ARG 441 HB2 -0.46 0.02 0.04 -0.04 1.90 1.46 1ofiA1 ARG 441 HB3 -0.47 0.00 0.04 -0.04 1.80 1.33 1ofiA1 ARG 441 HG2 -0.13 0.00 0.04 -0.04 1.67 1.54 1ofiA1 ARG 441 HG3 -0.16 -0.02 0.04 -0.04 1.67 1.48 1ofiA1 ARG 441 HD2 -0.14 0.04 0.06 -0.04 3.22 3.14 1ofiA1 ARG 441 HD3 -0.09 -0.00 0.03 -0.04 3.22 3.12 1ofiA1 PHE 442 H -0.07 0.02 -1.08 -0.55 8.34 6.65 1ofiA1 PHE 442 HA -0.00 0.18 0.87 -0.75 4.62 4.92 1ofiA1 PHE 442 HB2 -0.00 0.08 -0.03 -0.04 3.15 3.17 1ofiA1 PHE 442 HB3 -0.00 -0.03 0.06 -0.04 3.06 3.05 1ofiA1 PHE 442 HD2 -0.00 0.08 -0.04 -0.04 7.28 7.27 1ofiA1 PHE 442 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 1ofiA1 PHE 442 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.21 1ofiA1 ILE 443 H 0.05 0.56 0.15 -0.55 8.25 8.46 1ofiA1 ILE 443 HA 0.07 0.12 0.80 -0.75 4.18 4.41 1ofiA1 ILE 443 HB 0.03 0.05 0.16 -0.04 1.89 2.08 1ofiA1 ILE 443 HG12 0.06 0.01 -0.02 -0.04 1.49 1.50 1ofiA1 ILE 443 HG13 0.09 0.03 0.04 -0.04 1.21 1.33 1ofiA1 ILE 443 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.85 1ofiA1 ILE 443 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 1ofiA1 LEU 444 H 0.03 0.08 0.08 -0.55 8.37 8.02 1ofiA1 LEU 444 HA 0.02 0.26 0.65 -0.75 4.35 4.52 1ofiA1 LEU 444 HB2 0.02 0.06 -0.04 -0.04 1.64 1.64 1ofiA1 LEU 444 HB3 0.02 -0.01 0.09 -0.04 1.64 1.70 1ofiA1 LEU 444 HG 0.01 -0.01 0.05 -0.04 1.64 1.64 1ofiA1 LEU 444 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1ofiA1 LEU 444 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87