============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 9 1.000 24.051 93.997 -3.196 -99.200 -91.000 HIS 48 0.900 42.786 79.461 25.954 -99.200 -91.000 TYR 50 0.840 51.985 86.542 27.713 -99.200 -91.000 PHE 82 1.000 45.349 82.444 -6.812 -99.200 -91.000 TYR 106 0.840 38.912 94.010 -10.629 -99.200 -91.000 PHE 110 1.000 45.120 97.112 2.338 -99.200 -91.000 PHE 129 1.000 35.982 98.157 0.996 -99.200 -91.000 TYR 132 0.840 41.347 103.678 -7.701 -99.200 -91.000 TYR 157 0.840 32.039 103.183 5.755 -99.200 -91.000 TYR 160 0.840 36.192 96.573 12.256 -99.200 -91.000 PHE 177 1.000 25.125 94.407 1.825 -99.200 -91.000 PHE 186 1.000 29.788 91.485 6.830 -99.200 -91.000 TYR 202 0.840 30.177 122.329 14.727 -99.200 -91.000 TYR 208 0.840 44.267 119.865 15.113 -99.200 -91.000 PHE 212 1.000 40.158 124.527 12.585 -99.200 -91.000 TYR 219 0.840 30.139 125.145 7.945 -99.200 -91.000 PHE 225 1.000 27.971 132.539 19.035 -99.200 -91.000 TYR 233 0.840 23.796 122.841 11.051 -99.200 -91.000 TYR 237 0.840 37.048 115.082 15.224 -99.200 -91.000 HIS 246 0.900 27.584 104.030 9.255 -99.200 -91.000 TYR 251 0.840 22.283 109.735 13.496 -99.200 -91.000 PHE 255 1.000 35.331 113.887 8.624 -99.200 -91.000 TYR 257 0.840 42.056 115.980 10.213 -99.200 -91.000 TYR 272 0.840 46.482 105.022 2.827 -99.200 -91.000 TYR 279 0.840 32.595 105.046 -5.888 -99.200 -91.000 HIS 304 0.900 51.984 105.561 1.965 -99.200 -91.000 TYR 324 0.840 37.212 126.774 2.025 -99.200 -91.000 HIS 327 0.900 36.683 134.398 4.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f3hA1 THR 8 HA 0.00 -0.05 0.11 -0.75 4.39 3.71 2f3hA1 THR 8 HB -0.00 -0.03 0.05 -0.04 4.32 4.30 2f3hA1 THR 8 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.09 2f3hA1 ASN 9 H -0.01 0.31 0.06 -0.55 8.53 8.34 2f3hA1 ASN 9 HA 0.01 0.07 0.37 -0.75 4.76 4.44 2f3hA1 ASN 9 HB2 0.01 -0.21 0.25 -0.04 2.88 2.89 2f3hA1 ASN 9 HB3 -0.01 0.08 0.16 -0.04 2.79 2.99 2f3hA1 ASN 9 HD21 -0.01 -0.06 0.11 -0.04 7.03 7.03 2f3hA1 ASN 9 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.76 2f3hA1 ASP 10 H 0.02 0.01 0.18 -0.55 8.40 8.07 2f3hA1 ASP 10 HA 0.03 0.28 0.83 -0.75 4.63 5.02 2f3hA1 ASP 10 HB2 0.03 0.00 0.06 -0.04 2.71 2.76 2f3hA1 ASP 10 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 2f3hA1 VAL 11 H 0.05 -0.01 0.09 -0.55 8.24 7.82 2f3hA1 VAL 11 HA 0.09 0.04 0.48 -0.75 4.13 3.99 2f3hA1 VAL 11 HB 0.11 -0.05 0.15 -0.04 2.12 2.29 2f3hA1 VAL 11 HG13 0.24 0.05 -0.08 -0.04 0.97 1.14 2f3hA1 VAL 11 HG23 0.07 -0.00 0.08 -0.04 0.95 1.05 2f3hA1 THR 12 H 0.11 0.08 0.28 -0.55 8.28 8.20 2f3hA1 THR 12 HA 0.16 0.48 0.72 -0.75 4.39 4.99 2f3hA1 THR 12 HB 0.10 -0.06 0.19 -0.04 4.32 4.51 2f3hA1 THR 12 HG23 0.06 0.08 0.04 -0.04 1.22 1.36 2f3hA1 LEU 13 H 0.18 0.35 0.28 -0.55 8.37 8.63 2f3hA1 LEU 13 HA -0.17 0.09 0.38 -0.75 4.35 3.90 2f3hA1 LEU 13 HB2 -0.23 0.05 0.07 -0.04 1.64 1.48 2f3hA1 LEU 13 HB3 -0.08 -0.03 0.10 -0.04 1.64 1.59 2f3hA1 LEU 13 HG -0.74 0.04 -0.05 -0.04 1.64 0.85 2f3hA1 LEU 13 HD13 -0.28 -0.01 -0.21 -0.04 0.93 0.39 2f3hA1 LEU 13 HD23 -1.69 -0.00 -0.02 -0.04 0.89 -0.87 2f3hA1 THR 14 H 0.05 0.10 -0.15 -0.55 8.28 7.73 2f3hA1 THR 14 HA -0.01 0.10 0.32 -0.75 4.39 4.04 2f3hA1 THR 14 HB 0.03 -0.00 0.02 -0.04 4.32 4.33 2f3hA1 THR 14 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 2f3hA1 ARG 15 H 0.09 0.11 -0.24 -0.55 8.46 7.86 2f3hA1 ARG 15 HA 0.04 0.12 0.48 -0.75 4.34 4.22 2f3hA1 ARG 15 HB2 0.05 0.03 0.08 -0.04 1.90 2.02 2f3hA1 ARG 15 HB3 0.10 -0.01 0.11 -0.04 1.80 1.97 2f3hA1 ARG 15 HG2 0.07 0.01 -0.20 -0.04 1.67 1.51 2f3hA1 ARG 15 HG3 0.03 0.00 0.03 -0.04 1.67 1.69 2f3hA1 ARG 15 HD2 0.03 0.02 0.00 -0.04 3.22 3.24 2f3hA1 ARG 15 HD3 0.05 -0.02 -0.00 -0.04 3.22 3.21 2f3hA1 PHE 16 H 0.25 0.35 -0.30 -0.55 8.34 8.08 2f3hA1 PHE 16 HA 0.06 0.06 0.39 -0.75 4.62 4.37 2f3hA1 PHE 16 HB2 0.22 0.02 0.02 -0.04 3.15 3.37 2f3hA1 PHE 16 HB3 0.07 0.07 0.15 -0.04 3.06 3.30 2f3hA1 PHE 16 HD2 0.07 -0.01 -0.19 -0.04 7.28 7.11 2f3hA1 PHE 16 HE2 0.07 0.01 -0.10 -0.04 7.38 7.32 2f3hA1 PHE 16 HZ 0.11 0.06 -0.11 -0.04 7.32 7.34 2f3hA1 VAL 17 H 0.21 0.62 0.00 -0.55 8.24 8.52 2f3hA1 VAL 17 HA 0.11 0.03 0.33 -0.75 4.13 3.85 2f3hA1 VAL 17 HB -0.01 0.06 0.05 -0.04 2.12 2.18 2f3hA1 VAL 17 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.73 2f3hA1 VAL 17 HG23 -0.05 0.04 -0.01 -0.04 0.95 0.89 2f3hA1 MET 18 H 0.01 0.43 -0.35 -0.55 8.47 8.02 2f3hA1 MET 18 HA -0.03 -0.04 0.34 -0.75 4.52 4.04 2f3hA1 MET 18 HB2 -0.01 0.11 0.13 -0.04 2.15 2.34 2f3hA1 MET 18 HB3 -0.00 0.09 0.12 -0.04 2.03 2.20 2f3hA1 MET 18 HG2 -0.01 -0.01 -0.03 -0.04 2.63 2.55 2f3hA1 MET 18 HG3 -0.02 0.00 -0.15 -0.04 2.56 2.35 2f3hA1 MET 18 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 2f3hA1 GLU 19 H -0.06 0.49 -0.31 -0.55 8.60 8.16 2f3hA1 GLU 19 HA -0.06 0.02 0.49 -0.75 4.29 3.99 2f3hA1 GLU 19 HB2 -0.12 0.20 0.24 -0.04 2.09 2.38 2f3hA1 GLU 19 HB3 -0.17 -0.04 -0.02 -0.04 1.99 1.72 2f3hA1 GLU 19 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 2f3hA1 GLU 19 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.23 2f3hA1 GLU 20 H -0.18 0.51 -0.13 -0.55 8.60 8.25 2f3hA1 GLU 20 HA -0.14 0.03 0.52 -0.75 4.29 3.95 2f3hA1 GLU 20 HB2 -0.10 0.12 0.15 -0.04 2.09 2.22 2f3hA1 GLU 20 HB3 -0.07 -0.06 0.03 -0.04 1.99 1.85 2f3hA1 GLU 20 HG2 -0.73 0.12 -0.04 -0.04 2.34 1.64 2f3hA1 GLU 20 HG3 -0.13 -0.03 -0.06 -0.04 2.34 2.08 2f3hA1 GLY 21 H -0.06 0.44 -0.34 -0.55 8.43 7.93 2f3hA1 GLY 21 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.85 2f3hA1 GLY 21 HA3 -0.03 0.00 0.26 -0.51 4.01 3.73 2f3hA1 ARG 22 H -0.04 0.28 -0.39 -0.55 8.46 7.76 2f3hA1 ARG 22 HA -0.02 0.12 0.61 -0.75 4.34 4.31 2f3hA1 ARG 22 HB2 -0.03 0.11 0.19 -0.04 1.90 2.12 2f3hA1 ARG 22 HB3 -0.02 -0.01 -0.00 -0.04 1.80 1.73 2f3hA1 ARG 22 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.61 2f3hA1 ARG 22 HG3 -0.03 0.17 0.05 -0.04 1.67 1.82 2f3hA1 ARG 22 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.18 2f3hA1 ARG 22 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2f3hA1 LYS 23 H -0.04 0.33 0.00 -0.55 8.42 8.15 2f3hA1 LYS 23 HA -0.02 0.06 0.40 -0.75 4.32 4.01 2f3hA1 LYS 23 HB2 -0.03 -0.01 0.17 -0.04 1.87 1.95 2f3hA1 LYS 23 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 2f3hA1 LYS 23 HG2 -0.03 -0.03 0.08 -0.04 1.46 1.44 2f3hA1 LYS 23 HG3 -0.06 0.22 0.19 -0.04 1.46 1.77 2f3hA1 LYS 23 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.64 2f3hA1 LYS 23 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 2f3hA1 LYS 23 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.88 2f3hA1 LYS 23 HE3 -0.10 0.02 -0.06 -0.04 2.99 2.81 2f3hA1 ALA 24 H -0.02 0.31 -0.10 -0.55 8.40 8.04 2f3hA1 ALA 24 HA 0.00 0.06 0.35 -0.75 4.34 4.01 2f3hA1 ALA 24 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 2f3hA1 ARG 25 H -0.01 0.23 -1.51 -0.55 8.46 6.63 2f3hA1 ARG 25 HA -0.00 0.09 0.34 -0.75 4.34 4.02 2f3hA1 ARG 25 HB2 0.01 0.05 -0.13 -0.04 1.90 1.79 2f3hA1 ARG 25 HB3 0.00 -0.09 0.19 -0.04 1.80 1.86 2f3hA1 ARG 25 HG2 -0.00 -0.03 0.09 -0.04 1.67 1.69 2f3hA1 ARG 25 HG3 -0.00 0.32 0.03 -0.04 1.67 1.98 2f3hA1 ARG 25 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 2f3hA1 ARG 25 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 2f3hA1 GLY 26 H 0.00 0.50 -0.10 -0.55 8.43 8.29 2f3hA1 GLY 26 HA2 0.03 0.11 0.48 -0.51 4.01 4.12 2f3hA1 GLY 26 HA3 0.02 -0.16 0.34 -0.51 4.01 3.70 2f3hA1 THR 27 H 0.04 0.08 0.21 -0.55 8.28 8.06 2f3hA1 THR 27 HA 0.02 0.25 0.59 -0.75 4.39 4.50 2f3hA1 THR 27 HB 0.03 0.07 0.18 -0.04 4.32 4.55 2f3hA1 THR 27 HG23 0.02 0.03 0.08 -0.04 1.22 1.32 2f3hA1 GLY 28 H 0.02 -0.04 -0.38 -0.55 8.43 7.49 2f3hA1 GLY 28 HA2 0.00 -0.02 0.22 -0.51 4.01 3.70 2f3hA1 GLY 28 HA3 0.01 0.28 0.58 -0.51 4.01 4.37 2f3hA1 GLU 29 H 0.06 0.00 -0.10 -0.55 8.60 8.02 2f3hA1 GLU 29 HA 0.05 0.32 0.65 -0.75 4.29 4.55 2f3hA1 GLU 29 HB2 0.10 0.11 0.03 -0.04 2.09 2.29 2f3hA1 GLU 29 HB3 0.20 -0.11 0.14 -0.04 1.99 2.18 2f3hA1 GLU 29 HG2 0.24 -0.07 -0.11 -0.04 2.34 2.35 2f3hA1 GLU 29 HG3 0.12 0.18 0.01 -0.04 2.34 2.61 2f3hA1 MET 30 H 0.05 0.10 0.09 -0.55 8.47 8.16 2f3hA1 MET 30 HA -0.35 0.15 0.41 -0.75 4.52 3.98 2f3hA1 MET 30 HB2 -0.52 0.08 0.08 -0.04 2.15 1.75 2f3hA1 MET 30 HB3 -0.10 -0.03 0.05 -0.04 2.03 1.91 2f3hA1 MET 30 HG2 -0.19 -0.02 -0.29 -0.04 2.63 2.09 2f3hA1 MET 30 HG3 -0.43 -0.01 0.01 -0.04 2.56 2.09 2f3hA1 MET 30 HE3 -0.25 0.01 -0.13 -0.04 2.10 1.69 2f3hA1 THR 31 H -0.04 0.01 -0.46 -0.55 8.28 7.24 2f3hA1 THR 31 HA -0.07 0.08 0.32 -0.75 4.39 3.97 2f3hA1 THR 31 HB -0.03 -0.00 -0.07 -0.04 4.32 4.18 2f3hA1 THR 31 HG23 -0.04 0.03 -0.25 -0.04 1.22 0.92 2f3hA1 GLN 32 H -0.03 0.34 -0.27 -0.55 8.47 7.96 2f3hA1 GLN 32 HA -0.05 -0.02 0.33 -0.75 4.36 3.87 2f3hA1 GLN 32 HB2 -0.02 0.05 0.18 -0.04 2.15 2.32 2f3hA1 GLN 32 HB3 -0.01 0.17 0.20 -0.04 2.02 2.34 2f3hA1 GLN 32 HG2 -0.03 0.18 0.09 -0.04 2.40 2.60 2f3hA1 GLN 32 HG3 -0.03 -0.06 -0.09 -0.04 2.39 2.17 2f3hA1 GLN 32 HE21 -0.07 -0.05 -0.00 -0.04 6.97 6.81 2f3hA1 GLN 32 HE22 -0.07 0.02 0.03 -0.04 7.69 7.62 2f3hA1 LEU 33 H -0.09 0.26 -0.69 -0.55 8.37 7.31 2f3hA1 LEU 33 HA -0.09 0.03 0.38 -0.75 4.35 3.92 2f3hA1 LEU 33 HB2 -0.12 0.05 0.05 -0.04 1.64 1.58 2f3hA1 LEU 33 HB3 -0.22 0.23 0.18 -0.04 1.64 1.78 2f3hA1 LEU 33 HG -0.20 -0.04 -0.26 -0.04 1.64 1.10 2f3hA1 LEU 33 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 2f3hA1 LEU 33 HD23 -0.27 0.00 -0.09 -0.04 0.89 0.49 2f3hA1 LEU 34 H -0.15 0.60 -0.01 -0.55 8.37 8.27 2f3hA1 LEU 34 HA -0.25 0.01 0.43 -0.75 4.35 3.79 2f3hA1 LEU 34 HB2 -0.13 0.08 0.10 -0.04 1.64 1.65 2f3hA1 LEU 34 HB3 -0.18 -0.07 -0.01 -0.04 1.64 1.34 2f3hA1 LEU 34 HG -0.18 0.13 0.01 -0.04 1.64 1.56 2f3hA1 LEU 34 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 2f3hA1 LEU 34 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.54 2f3hA1 ASN 35 H -0.11 0.54 -0.31 -0.55 8.53 8.11 2f3hA1 ASN 35 HA -0.10 -0.00 0.49 -0.75 4.76 4.38 2f3hA1 ASN 35 HB2 -0.07 0.16 0.09 -0.04 2.88 3.02 2f3hA1 ASN 35 HB3 -0.06 -0.02 -0.05 -0.04 2.79 2.62 2f3hA1 ASN 35 HD21 -0.03 -0.03 -0.08 -0.04 7.03 6.85 2f3hA1 ASN 35 HD22 -0.04 0.05 -0.08 -0.04 7.74 7.63 2f3hA1 SER 36 H -0.10 0.59 -0.12 -0.55 8.46 8.28 2f3hA1 SER 36 HA -0.08 0.03 0.38 -0.75 4.49 4.06 2f3hA1 SER 36 HB2 -0.10 0.09 0.14 -0.04 3.95 4.04 2f3hA1 SER 36 HB3 -0.08 -0.03 -0.17 -0.04 3.93 3.61 2f3hA1 LEU 37 H -0.19 0.57 -0.21 -0.55 8.37 7.99 2f3hA1 LEU 37 HA -0.22 0.01 0.31 -0.75 4.35 3.70 2f3hA1 LEU 37 HB2 -0.33 0.14 0.04 -0.04 1.64 1.46 2f3hA1 LEU 37 HB3 -0.39 0.08 -0.01 -0.04 1.64 1.27 2f3hA1 LEU 37 HG -0.48 -0.06 -0.15 -0.04 1.64 0.90 2f3hA1 LEU 37 HD13 -0.34 -0.01 -0.08 -0.04 0.93 0.46 2f3hA1 LEU 37 HD23 -1.43 0.00 -0.16 -0.04 0.89 -0.75 2f3hA1 CYS 38 H -0.19 0.39 -0.48 -0.55 8.50 7.66 2f3hA1 CYS 38 HA -0.21 -0.02 0.35 -0.75 4.58 3.95 2f3hA1 CYS 38 HB2 -0.11 0.17 0.19 -0.04 2.97 3.18 2f3hA1 CYS 38 HB3 -0.04 -0.08 -0.06 -0.04 2.97 2.75 2f3hA1 THR 39 H -0.06 0.64 -0.13 -0.55 8.28 8.19 2f3hA1 THR 39 HA 0.03 0.00 0.40 -0.75 4.39 4.07 2f3hA1 THR 39 HB -0.04 0.15 0.10 -0.04 4.32 4.49 2f3hA1 THR 39 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 2f3hA1 ALA 40 H -0.06 0.41 -0.51 -0.55 8.40 7.69 2f3hA1 ALA 40 HA -0.03 0.05 0.41 -0.75 4.34 4.02 2f3hA1 ALA 40 HB3 -0.09 0.04 -0.01 -0.04 1.41 1.32 2f3hA1 VAL 41 H -0.00 0.54 -0.11 -0.55 8.24 8.12 2f3hA1 VAL 41 HA 0.15 -0.01 0.37 -0.75 4.13 3.88 2f3hA1 VAL 41 HB 0.08 0.18 0.11 -0.04 2.12 2.46 2f3hA1 VAL 41 HG13 0.30 -0.02 -0.19 -0.04 0.97 1.01 2f3hA1 VAL 41 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 2f3hA1 LYS 42 H 0.12 0.46 -0.28 -0.55 8.42 8.17 2f3hA1 LYS 42 HA 0.09 0.01 0.43 -0.75 4.32 4.09 2f3hA1 LYS 42 HB2 0.05 0.13 0.07 -0.04 1.87 2.08 2f3hA1 LYS 42 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.69 2f3hA1 LYS 42 HG2 -0.09 -0.09 -0.10 -0.04 1.46 1.14 2f3hA1 LYS 42 HG3 0.30 0.11 -0.07 -0.04 1.46 1.77 2f3hA1 LYS 42 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.50 2f3hA1 LYS 42 HD3 -0.05 -0.04 -0.24 -0.04 1.68 1.31 2f3hA1 LYS 42 HE2 0.09 -0.08 -0.12 -0.04 2.99 2.85 2f3hA1 LYS 42 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 2f3hA1 ALA 43 H 0.02 0.40 -0.33 -0.55 8.40 7.94 2f3hA1 ALA 43 HA -0.01 0.04 0.43 -0.75 4.34 4.04 2f3hA1 ALA 43 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2f3hA1 ILE 44 H 0.01 0.38 -0.26 -0.55 8.25 7.83 2f3hA1 ILE 44 HA -0.08 0.04 0.53 -0.75 4.18 3.92 2f3hA1 ILE 44 HB 0.03 0.07 0.11 -0.04 1.89 2.06 2f3hA1 ILE 44 HG12 -0.02 -0.11 -0.01 -0.04 1.49 1.31 2f3hA1 ILE 44 HG13 -0.00 0.22 -0.01 -0.04 1.21 1.39 2f3hA1 ILE 44 HG23 -0.25 -0.01 -0.11 -0.04 0.93 0.52 2f3hA1 ILE 44 HD13 0.07 0.00 -0.05 -0.04 0.88 0.86 2f3hA1 SER 45 H -0.01 0.59 -0.11 -0.55 8.46 8.39 2f3hA1 SER 45 HA -0.32 -0.01 0.32 -0.75 4.49 3.72 2f3hA1 SER 45 HB2 0.19 0.15 0.15 -0.04 3.95 4.40 2f3hA1 SER 45 HB3 0.03 0.11 0.14 -0.04 3.93 4.16 2f3hA1 THR 46 H -0.04 0.49 -0.28 -0.55 8.28 7.89 2f3hA1 THR 46 HA -0.04 0.03 0.39 -0.75 4.39 4.01 2f3hA1 THR 46 HB -0.03 0.10 0.06 -0.04 4.32 4.41 2f3hA1 THR 46 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.01 2f3hA1 ALA 47 H -0.07 0.34 -0.26 -0.55 8.40 7.86 2f3hA1 ALA 47 HA -0.04 0.07 0.49 -0.75 4.34 4.11 2f3hA1 ALA 47 HB3 -0.06 0.00 0.13 -0.04 1.41 1.45 2f3hA1 VAL 48 H -0.16 0.73 -0.12 -0.55 8.24 8.14 2f3hA1 VAL 48 HA -0.09 -0.01 0.45 -0.75 4.13 3.73 2f3hA1 VAL 48 HB -0.34 0.10 0.10 -0.04 2.12 1.93 2f3hA1 VAL 48 HG13 -0.11 -0.01 -0.14 -0.04 0.97 0.66 2f3hA1 VAL 48 HG23 -0.38 -0.00 -0.05 -0.04 0.95 0.47 2f3hA1 ARG 49 H -0.07 0.58 -0.06 -0.55 8.46 8.36 2f3hA1 ARG 49 HA -0.02 0.08 0.46 -0.75 4.34 4.11 2f3hA1 ARG 49 HB2 -0.03 0.06 0.09 -0.04 1.90 1.98 2f3hA1 ARG 49 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.76 2f3hA1 ARG 49 HG2 -0.00 -0.07 -0.00 -0.04 1.67 1.56 2f3hA1 ARG 49 HG3 0.00 0.03 0.01 -0.04 1.67 1.68 2f3hA1 ARG 49 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.04 2f3hA1 ARG 49 HD3 -0.02 0.21 0.01 -0.04 3.22 3.37 2f3hA1 LYS 50 H -0.04 0.14 -1.15 -0.55 8.42 6.82 2f3hA1 LYS 50 HA -0.02 0.17 0.25 -0.75 4.32 3.96 2f3hA1 LYS 50 HB2 -0.00 0.16 -0.09 -0.04 1.87 1.89 2f3hA1 LYS 50 HB3 0.00 -0.15 0.16 -0.04 1.79 1.76 2f3hA1 LYS 50 HG2 -0.01 0.20 -0.15 -0.04 1.46 1.46 2f3hA1 LYS 50 HG3 -0.00 -0.08 -0.03 -0.04 1.46 1.31 2f3hA1 LYS 50 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 2f3hA1 LYS 50 HD3 -0.02 0.33 0.11 -0.04 1.68 2.05 2f3hA1 LYS 50 HE2 -0.01 -0.11 0.02 -0.04 2.99 2.85 2f3hA1 LYS 50 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2f3hA1 ALA 51 H -0.02 0.47 0.03 -0.55 8.40 8.33 2f3hA1 ALA 51 HA -0.01 0.03 0.63 -0.75 4.34 4.24 2f3hA1 ALA 51 HB3 -0.02 0.00 0.05 -0.04 1.41 1.39 2f3hA1 GLY 52 H -0.00 0.10 0.21 -0.55 8.43 8.19 2f3hA1 GLY 52 HA2 0.02 -0.08 0.36 -0.51 4.01 3.80 2f3hA1 GLY 52 HA3 0.02 0.20 0.58 -0.51 4.01 4.30 2f3hA1 ILE 53 H 0.02 0.24 -0.16 -0.55 8.25 7.80 2f3hA1 ILE 53 HA 0.03 0.13 0.32 -0.75 4.18 3.90 2f3hA1 ILE 53 HB 0.01 0.23 0.07 -0.04 1.89 2.16 2f3hA1 ILE 53 HG12 0.02 -0.01 0.03 -0.04 1.49 1.49 2f3hA1 ILE 53 HG13 0.01 0.01 0.01 -0.04 1.21 1.21 2f3hA1 ILE 53 HG23 0.02 -0.04 -0.11 -0.04 0.93 0.76 2f3hA1 ILE 53 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 2f3hA1 ALA 54 H 0.04 -0.07 -0.19 -0.55 8.40 7.63 2f3hA1 ALA 54 HA 0.05 0.10 0.43 -0.75 4.34 4.16 2f3hA1 ALA 54 HB3 0.05 -0.02 0.03 -0.04 1.41 1.44 2f3hA1 HIS 55 H 0.15 -0.04 -0.33 -0.55 8.41 7.65 2f3hA1 HIS 55 HA 0.02 -0.01 0.61 -0.75 4.63 4.50 2f3hA1 HIS 55 HB2 0.01 -0.14 0.12 -0.04 3.26 3.21 2f3hA1 HIS 55 HB3 0.01 0.09 0.14 -0.04 3.20 3.39 2f3hA1 HIS 55 HD2 0.00 0.01 -0.03 -0.04 6.97 6.91 2f3hA1 HIS 55 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.68 2f3hA1 LEU 56 H -0.07 0.07 0.15 -0.55 8.37 7.98 2f3hA1 LEU 56 HA 0.08 -0.10 0.40 -0.75 4.35 3.99 2f3hA1 LEU 56 HB2 -0.01 0.28 -0.01 -0.04 1.64 1.86 2f3hA1 LEU 56 HB3 -0.03 0.05 0.06 -0.04 1.64 1.68 2f3hA1 LEU 56 HG -0.05 -0.01 -0.06 -0.04 1.64 1.48 2f3hA1 LEU 56 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.90 2f3hA1 LEU 56 HD23 -0.30 -0.01 -0.17 -0.04 0.89 0.36 2f3hA1 TYR 57 H 0.53 0.01 0.14 -0.55 8.29 8.42 2f3hA1 TYR 57 HA -0.00 0.22 0.72 -0.75 4.56 4.74 2f3hA1 TYR 57 HB2 -0.01 -0.04 0.12 -0.04 3.06 3.10 2f3hA1 TYR 57 HB3 -0.01 -0.02 0.06 -0.04 2.98 2.97 2f3hA1 TYR 57 HD2 -0.02 -0.06 0.07 -0.04 7.15 7.10 2f3hA1 TYR 57 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78 2f3hA1 GLY 58 H 0.07 0.05 0.13 -0.55 8.43 8.14 2f3hA1 GLY 58 HA2 -0.07 0.04 0.31 -0.51 4.01 3.78 2f3hA1 GLY 58 HA3 -0.03 0.01 0.35 -0.51 4.01 3.83 2f3hA1 ILE 59 H -0.07 0.08 0.17 -0.55 8.25 7.87 2f3hA1 ILE 59 HA -0.17 0.19 0.94 -0.75 4.18 4.38 2f3hA1 ILE 59 HB -0.10 0.06 0.03 -0.04 1.89 1.83 2f3hA1 ILE 59 HG12 -0.04 -0.01 -0.25 -0.04 1.49 1.14 2f3hA1 ILE 59 HG13 -0.07 -0.01 0.07 -0.04 1.21 1.15 2f3hA1 ILE 59 HG23 -0.05 -0.02 0.05 -0.04 0.93 0.88 2f3hA1 ILE 59 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 2f3hA1 ALA 60 H -0.05 0.10 0.13 -0.55 8.40 8.02 2f3hA1 ALA 60 HA -0.00 0.01 0.31 -0.75 4.34 3.91 2f3hA1 ALA 60 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2f3hA1 GLY 61 H 0.01 -0.02 0.03 -0.55 8.43 7.90 2f3hA1 GLY 61 HA2 0.01 -0.19 0.26 -0.51 4.01 3.59 2f3hA1 GLY 61 HA3 0.02 0.37 0.72 -0.51 4.01 4.61 2f3hA1 SER 62 H 0.01 -0.07 -0.03 -0.55 8.46 7.82 2f3hA1 SER 62 HA 0.02 0.24 0.55 -0.75 4.49 4.54 2f3hA1 SER 62 HB2 0.01 0.07 0.00 -0.04 3.95 3.99 2f3hA1 SER 62 HB3 0.02 0.17 -0.13 -0.04 3.93 3.94 2f3hA1 THR 63 H 0.01 -0.12 0.18 -0.55 8.28 7.80 2f3hA1 THR 63 HA 0.01 0.29 0.86 -0.75 4.39 4.80 2f3hA1 THR 63 HB 0.01 -0.03 -0.03 -0.04 4.32 4.23 2f3hA1 THR 63 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 2f3hA1 ASN 64 H 0.01 -0.07 0.14 -0.55 8.53 8.06 2f3hA1 ASN 64 HA 0.01 0.05 0.39 -0.75 4.76 4.45 2f3hA1 ASN 64 HB2 0.01 -0.09 -0.09 -0.04 2.88 2.66 2f3hA1 ASN 64 HB3 0.01 -0.07 0.07 -0.04 2.79 2.77 2f3hA1 ASN 64 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 2f3hA1 ASN 64 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 2f3hA1 VAL 65 H 0.01 -0.03 0.30 -0.55 8.24 7.98 2f3hA1 VAL 65 HA 0.01 0.23 0.97 -0.75 4.13 4.58 2f3hA1 VAL 65 HB 0.01 -0.10 0.08 -0.04 2.12 2.07 2f3hA1 VAL 65 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 2f3hA1 VAL 65 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 2f3hA1 THR 66 H 0.01 -0.07 0.05 -0.55 8.28 7.71 2f3hA1 THR 66 HA 0.01 0.24 0.78 -0.75 4.39 4.67 2f3hA1 THR 66 HB 0.01 0.03 0.18 -0.04 4.32 4.51 2f3hA1 THR 66 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 2f3hA1 GLY 67 H 0.01 0.13 0.11 -0.55 8.43 8.14 2f3hA1 GLY 67 HA2 0.01 0.15 0.46 -0.51 4.01 4.12 2f3hA1 GLY 67 HA3 0.01 0.01 0.41 -0.51 4.01 3.94 2f3hA1 ASP 68 H 0.01 0.55 0.42 -0.55 8.40 8.84 2f3hA1 ASP 68 HA 0.01 0.00 0.70 -0.75 4.63 4.59 2f3hA1 ASP 68 HB2 0.01 0.03 -0.27 -0.04 2.71 2.44 2f3hA1 ASP 68 HB3 0.01 0.18 -0.18 -0.04 2.70 2.68 2f3hA1 GLN 69 H 0.02 -0.14 0.07 -0.55 8.47 7.86 2f3hA1 GLN 69 HA 0.02 0.23 0.58 -0.75 4.36 4.43 2f3hA1 GLN 69 HB2 0.02 0.07 -0.04 -0.04 2.15 2.15 2f3hA1 GLN 69 HB3 0.02 0.16 -0.08 -0.04 2.02 2.07 2f3hA1 GLN 69 HG2 0.02 0.05 -0.21 -0.04 2.40 2.22 2f3hA1 GLN 69 HG3 0.02 -0.45 0.12 -0.04 2.39 2.03 2f3hA1 GLN 69 HE21 0.01 0.05 -0.04 -0.04 6.97 6.96 2f3hA1 GLN 69 HE22 0.02 0.03 -0.11 -0.04 7.69 7.58 2f3hA1 VAL 70 H 0.02 -0.00 0.16 -0.55 8.24 7.86 2f3hA1 VAL 70 HA 0.02 0.31 0.61 -0.75 4.13 4.31 2f3hA1 VAL 70 HB 0.02 0.02 0.15 -0.04 2.12 2.26 2f3hA1 VAL 70 HG13 0.04 0.02 -0.26 -0.04 0.97 0.73 2f3hA1 VAL 70 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.80 2f3hA1 LYS 71 H 0.01 -0.10 0.11 -0.55 8.42 7.89 2f3hA1 LYS 71 HA 0.01 -0.05 0.41 -0.75 4.32 3.94 2f3hA1 LYS 71 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 2f3hA1 LYS 71 HB3 0.01 0.02 0.13 -0.04 1.79 1.90 2f3hA1 LYS 71 HG2 0.01 0.01 -0.16 -0.04 1.46 1.27 2f3hA1 LYS 71 HG3 0.01 -0.02 0.03 -0.04 1.46 1.45 2f3hA1 LYS 71 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2f3hA1 LYS 71 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2f3hA1 LYS 71 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2f3hA1 LYS 71 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2f3hA1 LYS 72 H 0.00 -0.14 0.32 -0.55 8.42 8.05 2f3hA1 LYS 72 HA -0.00 0.06 0.53 -0.75 4.32 4.16 2f3hA1 LYS 72 HB2 -0.01 0.30 -0.28 -0.04 1.87 1.84 2f3hA1 LYS 72 HB3 -0.01 0.03 0.03 -0.04 1.79 1.81 2f3hA1 LYS 72 HG2 -0.01 -0.03 0.13 -0.04 1.46 1.51 2f3hA1 LYS 72 HG3 -0.02 0.09 0.06 -0.04 1.46 1.55 2f3hA1 LYS 72 HD2 -0.02 0.09 -0.10 -0.04 1.69 1.62 2f3hA1 LYS 72 HD3 -0.01 -0.24 -0.18 -0.04 1.68 1.20 2f3hA1 LYS 72 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2f3hA1 LYS 72 HE3 -0.02 0.08 -0.01 -0.04 2.99 3.00 2f3hA1 LEU 73 H -0.00 0.18 0.24 -0.55 8.37 8.24 2f3hA1 LEU 73 HA -0.01 0.12 0.43 -0.75 4.35 4.14 2f3hA1 LEU 73 HB2 -0.01 0.14 0.15 -0.04 1.64 1.87 2f3hA1 LEU 73 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.62 2f3hA1 LEU 73 HG -0.03 -0.08 -0.05 -0.04 1.64 1.44 2f3hA1 LEU 73 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.81 2f3hA1 LEU 73 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.83 2f3hA1 ASP 74 H 0.01 -0.00 -0.52 -0.55 8.40 7.33 2f3hA1 ASP 74 HA 0.02 0.14 0.52 -0.75 4.63 4.56 2f3hA1 ASP 74 HB2 0.01 -0.03 0.04 -0.04 2.71 2.70 2f3hA1 ASP 74 HB3 0.01 0.05 -0.06 -0.04 2.70 2.65 2f3hA1 VAL 75 H 0.00 0.58 -0.13 -0.55 8.24 8.15 2f3hA1 VAL 75 HA 0.02 0.13 0.78 -0.75 4.13 4.30 2f3hA1 VAL 75 HB 0.00 0.17 0.12 -0.04 2.12 2.37 2f3hA1 VAL 75 HG13 0.01 0.01 -0.04 -0.04 0.97 0.90 2f3hA1 VAL 75 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.85 2f3hA1 LEU 76 H -0.00 0.26 0.01 -0.55 8.37 8.09 2f3hA1 LEU 76 HA -0.00 0.11 0.45 -0.75 4.35 4.15 2f3hA1 LEU 76 HB2 -0.01 0.05 0.07 -0.04 1.64 1.70 2f3hA1 LEU 76 HB3 -0.01 0.03 0.11 -0.04 1.64 1.73 2f3hA1 LEU 76 HG -0.02 -0.02 -0.27 -0.04 1.64 1.29 2f3hA1 LEU 76 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2f3hA1 LEU 76 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.83 2f3hA1 SER 77 H 0.01 0.28 -0.24 -0.55 8.46 7.96 2f3hA1 SER 77 HA 0.00 0.10 0.34 -0.75 4.49 4.18 2f3hA1 SER 77 HB2 0.04 -0.02 -0.05 -0.04 3.95 3.88 2f3hA1 SER 77 HB3 0.05 0.05 -0.11 -0.04 3.93 3.88 2f3hA1 ASN 78 H 0.05 0.20 -0.37 -0.55 8.53 7.86 2f3hA1 ASN 78 HA 0.16 -0.01 0.35 -0.75 4.76 4.50 2f3hA1 ASN 78 HB2 0.06 0.11 0.17 -0.04 2.88 3.18 2f3hA1 ASN 78 HB3 0.05 0.13 0.04 -0.04 2.79 2.97 2f3hA1 ASN 78 HD21 0.06 -0.03 -0.09 -0.04 7.03 6.92 2f3hA1 ASN 78 HD22 0.05 0.08 -0.11 -0.04 7.74 7.72 2f3hA1 ASP 79 H 0.03 0.46 -0.31 -0.55 8.40 8.04 2f3hA1 ASP 79 HA 0.03 0.01 0.48 -0.75 4.63 4.39 2f3hA1 ASP 79 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 2f3hA1 ASP 79 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 2f3hA1 LEU 80 H -0.00 0.48 -0.24 -0.55 8.37 8.06 2f3hA1 LEU 80 HA -0.02 0.03 0.41 -0.75 4.35 4.02 2f3hA1 LEU 80 HB2 -0.02 0.08 0.20 -0.04 1.64 1.86 2f3hA1 LEU 80 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.49 2f3hA1 LEU 80 HG -0.02 0.07 -0.03 -0.04 1.64 1.63 2f3hA1 LEU 80 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.69 2f3hA1 LEU 80 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2f3hA1 VAL 81 H -0.05 0.67 -0.02 -0.55 8.24 8.30 2f3hA1 VAL 81 HA -0.18 0.01 0.30 -0.75 4.13 3.51 2f3hA1 VAL 81 HB -0.21 0.03 0.07 -0.04 2.12 1.97 2f3hA1 VAL 81 HG13 -1.19 -0.02 -0.19 -0.04 0.97 -0.46 2f3hA1 VAL 81 HG23 -0.11 0.05 -0.02 -0.04 0.95 0.83 2f3hA1 ILE 82 H -0.01 0.51 -0.25 -0.55 8.25 7.95 2f3hA1 ILE 82 HA 0.01 0.01 0.34 -0.75 4.18 3.78 2f3hA1 ILE 82 HB 0.04 0.03 0.12 -0.04 1.89 2.05 2f3hA1 ILE 82 HG12 0.27 -0.10 -0.04 -0.04 1.49 1.59 2f3hA1 ILE 82 HG13 0.16 0.34 0.14 -0.04 1.21 1.81 2f3hA1 ILE 82 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.79 2f3hA1 ILE 82 HD13 0.10 -0.04 -0.09 -0.04 0.88 0.81 2f3hA1 ASN 83 H -0.00 0.53 -0.03 -0.55 8.53 8.49 2f3hA1 ASN 83 HA 0.01 -0.01 0.33 -0.75 4.76 4.34 2f3hA1 ASN 83 HB2 -0.01 0.18 0.16 -0.04 2.88 3.17 2f3hA1 ASN 83 HB3 -0.00 -0.03 -0.03 -0.04 2.79 2.69 2f3hA1 ASN 83 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 2f3hA1 ASN 83 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 2f3hA1 VAL 84 H -0.04 0.60 -0.28 -0.55 8.24 7.96 2f3hA1 VAL 84 HA -0.04 0.03 0.37 -0.75 4.13 3.74 2f3hA1 VAL 84 HB -0.09 0.03 0.05 -0.04 2.12 2.07 2f3hA1 VAL 84 HG13 -0.08 0.01 -0.18 -0.04 0.97 0.68 2f3hA1 VAL 84 HG23 -0.05 0.05 0.00 -0.04 0.95 0.92 2f3hA1 LEU 85 H -0.08 0.61 -0.10 -0.55 8.37 8.25 2f3hA1 LEU 85 HA -0.05 -0.01 0.35 -0.75 4.35 3.88 2f3hA1 LEU 85 HB2 -0.05 0.11 0.09 -0.04 1.64 1.74 2f3hA1 LEU 85 HB3 -0.03 -0.10 -0.04 -0.04 1.64 1.43 2f3hA1 LEU 85 HG -0.23 0.28 0.08 -0.04 1.64 1.73 2f3hA1 LEU 85 HD13 -0.26 -0.04 -0.12 -0.04 0.93 0.46 2f3hA1 LEU 85 HD23 -0.17 -0.03 -0.09 -0.04 0.89 0.56 2f3hA1 LYS 86 H 0.02 0.61 -0.27 -0.55 8.42 8.22 2f3hA1 LYS 86 HA 0.07 0.02 0.45 -0.75 4.32 4.10 2f3hA1 LYS 86 HB2 0.05 0.12 0.06 -0.04 1.87 2.06 2f3hA1 LYS 86 HB3 0.07 -0.04 -0.04 -0.04 1.79 1.74 2f3hA1 LYS 86 HG2 0.04 -0.06 -0.08 -0.04 1.46 1.32 2f3hA1 LYS 86 HG3 0.04 0.07 -0.08 -0.04 1.46 1.45 2f3hA1 LYS 86 HD2 0.04 0.01 -0.14 -0.04 1.69 1.55 2f3hA1 LYS 86 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 2f3hA1 LYS 86 HE2 0.04 -0.02 -0.15 -0.04 2.99 2.81 2f3hA1 LYS 86 HE3 0.05 -0.03 -0.15 -0.04 2.99 2.82 2f3hA1 SER 87 H 0.04 0.46 -0.21 -0.55 8.46 8.20 2f3hA1 SER 87 HA 0.18 0.08 0.56 -0.75 4.49 4.56 2f3hA1 SER 87 HB2 -0.03 0.10 0.12 -0.04 3.95 4.10 2f3hA1 SER 87 HB3 -0.08 -0.06 0.10 -0.04 3.93 3.84 2f3hA1 SER 88 H 0.05 0.23 -0.50 -0.55 8.46 7.69 2f3hA1 SER 88 HA -0.04 0.05 0.40 -0.75 4.49 4.15 2f3hA1 SER 88 HB2 -0.02 -0.06 -0.08 -0.04 3.95 3.75 2f3hA1 SER 88 HB3 -0.03 0.05 0.09 -0.04 3.93 4.00 2f3hA1 PHE 89 H 0.33 0.26 -0.50 -0.55 8.34 7.88 2f3hA1 PHE 89 HA 0.01 0.32 0.30 -0.75 4.62 4.49 2f3hA1 PHE 89 HB2 0.00 0.16 -0.27 -0.04 3.15 3.00 2f3hA1 PHE 89 HB3 0.01 -0.05 0.19 -0.04 3.06 3.17 2f3hA1 PHE 89 HD2 0.00 0.04 0.02 -0.04 7.28 7.30 2f3hA1 PHE 89 HE2 -0.00 -0.08 0.04 -0.04 7.38 7.30 2f3hA1 PHE 89 HZ -0.00 -0.09 0.02 -0.04 7.32 7.20 2f3hA1 ALA 90 H 0.13 0.05 -0.37 -0.55 8.40 7.66 2f3hA1 ALA 90 HA 0.14 0.19 0.91 -0.75 4.34 4.82 2f3hA1 ALA 90 HB3 0.11 -0.00 -0.07 -0.04 1.41 1.40 2f3hA1 THR 91 H 0.08 0.24 -0.02 -0.55 8.28 8.03 2f3hA1 THR 91 HA 0.12 0.26 1.11 -0.75 4.39 5.12 2f3hA1 THR 91 HB 0.09 0.02 0.04 -0.04 4.32 4.43 2f3hA1 THR 91 HG23 0.07 -0.01 -0.23 -0.04 1.22 1.01 2f3hA1 CYS 92 H 0.06 0.22 0.22 -0.55 8.50 8.46 2f3hA1 CYS 92 HA 0.01 0.14 0.80 -0.75 4.58 4.78 2f3hA1 CYS 92 HB2 -0.00 -0.04 0.08 -0.04 2.97 2.96 2f3hA1 CYS 92 HB3 -0.01 0.34 -0.02 -0.04 2.97 3.24 2f3hA1 VAL 93 H 0.06 0.17 0.24 -0.55 8.24 8.16 2f3hA1 VAL 93 HA 0.04 0.35 0.96 -0.75 4.13 4.72 2f3hA1 VAL 93 HB 0.05 -0.05 0.00 -0.04 2.12 2.08 2f3hA1 VAL 93 HG13 0.02 0.02 -0.23 -0.04 0.97 0.73 2f3hA1 VAL 93 HG23 0.01 0.00 -0.24 -0.04 0.95 0.69 2f3hA1 LEU 94 H 0.06 0.65 0.27 -0.55 8.37 8.80 2f3hA1 LEU 94 HA 0.16 0.33 1.15 -0.75 4.35 5.23 2f3hA1 LEU 94 HB2 0.13 -0.07 0.09 -0.04 1.64 1.74 2f3hA1 LEU 94 HB3 0.33 0.01 -0.03 -0.04 1.64 1.91 2f3hA1 LEU 94 HG 0.10 -0.01 -0.32 -0.04 1.64 1.36 2f3hA1 LEU 94 HD13 0.12 0.00 -0.13 -0.04 0.93 0.88 2f3hA1 LEU 94 HD23 0.14 0.03 -0.16 -0.04 0.89 0.87 2f3hA1 VAL 95 H 0.07 0.90 0.45 -0.55 8.24 9.11 2f3hA1 VAL 95 HA -0.07 0.13 1.02 -0.75 4.13 4.46 2f3hA1 VAL 95 HB 0.06 -0.00 0.20 -0.04 2.12 2.33 2f3hA1 VAL 95 HG13 0.04 0.00 -0.16 -0.04 0.97 0.80 2f3hA1 VAL 95 HG23 0.00 0.00 -0.13 -0.04 0.95 0.78 2f3hA1 SER 96 H -0.21 0.27 0.14 -0.55 8.46 8.12 2f3hA1 SER 96 HA -1.09 0.35 1.12 -0.75 4.49 4.11 2f3hA1 SER 96 HB2 -0.70 0.07 -0.03 -0.04 3.95 3.25 2f3hA1 SER 96 HB3 -0.22 0.06 0.04 -0.04 3.93 3.77 2f3hA1 GLU 97 H -0.73 0.34 0.32 -0.55 8.60 8.00 2f3hA1 GLU 97 HA -0.53 0.14 0.47 -0.75 4.29 3.62 2f3hA1 GLU 97 HB2 -0.91 0.02 0.18 -0.04 2.09 1.33 2f3hA1 GLU 97 HB3 -0.28 -0.06 0.16 -0.04 1.99 1.77 2f3hA1 GLU 97 HG2 -0.11 0.05 0.14 -0.04 2.34 2.39 2f3hA1 GLU 97 HG3 0.17 0.01 0.10 -0.04 2.34 2.58 2f3hA1 GLU 98 H -0.21 -0.01 -0.39 -0.55 8.60 7.44 2f3hA1 GLU 98 HA -0.09 0.20 0.70 -0.75 4.29 4.34 2f3hA1 GLU 98 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.04 2f3hA1 GLU 98 HB3 -0.03 0.03 0.16 -0.04 1.99 2.11 2f3hA1 GLU 98 HG2 -0.06 -0.11 0.03 -0.04 2.34 2.16 2f3hA1 GLU 98 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 2f3hA1 ASP 99 H -0.06 0.48 -0.38 -0.55 8.40 7.88 2f3hA1 ASP 99 HA -0.00 0.11 0.85 -0.75 4.63 4.83 2f3hA1 ASP 99 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.74 2f3hA1 ASP 99 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 2f3hA1 LYS 100 H 0.03 0.14 0.10 -0.55 8.42 8.14 2f3hA1 LYS 100 HA 0.13 0.08 0.34 -0.75 4.32 4.13 2f3hA1 LYS 100 HB2 0.02 0.00 0.12 -0.04 1.87 1.97 2f3hA1 LYS 100 HB3 0.04 -0.00 0.04 -0.04 1.79 1.83 2f3hA1 LYS 100 HG2 0.09 0.00 0.12 -0.04 1.46 1.63 2f3hA1 LYS 100 HG3 0.03 0.01 0.03 -0.04 1.46 1.49 2f3hA1 LYS 100 HD2 0.04 -0.00 -0.18 -0.04 1.69 1.51 2f3hA1 LYS 100 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.67 2f3hA1 LYS 100 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 2f3hA1 LYS 100 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 2f3hA1 ASN 101 H 0.05 0.07 -0.26 -0.55 8.53 7.85 2f3hA1 ASN 101 HA 0.01 0.18 0.89 -0.75 4.76 5.09 2f3hA1 ASN 101 HB2 0.02 0.01 -0.04 -0.04 2.88 2.83 2f3hA1 ASN 101 HB3 0.01 -0.03 0.11 -0.04 2.79 2.83 2f3hA1 ASN 101 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 2f3hA1 ASN 101 HD22 0.00 -0.06 0.06 -0.04 7.74 7.71 2f3hA1 ALA 102 H -0.02 0.04 0.13 -0.55 8.40 8.01 2f3hA1 ALA 102 HA -0.01 0.17 0.58 -0.75 4.34 4.32 2f3hA1 ALA 102 HB3 -0.01 -0.02 -0.03 -0.04 1.41 1.31 2f3hA1 ILE 103 H 0.02 0.76 0.36 -0.55 8.25 8.84 2f3hA1 ILE 103 HA 0.02 0.11 0.64 -0.75 4.18 4.20 2f3hA1 ILE 103 HB 0.07 -0.10 0.17 -0.04 1.89 1.98 2f3hA1 ILE 103 HG12 0.03 0.05 0.05 -0.04 1.49 1.57 2f3hA1 ILE 103 HG13 0.07 -0.05 -0.04 -0.04 1.21 1.15 2f3hA1 ILE 103 HG23 0.04 0.01 -0.24 -0.04 0.93 0.70 2f3hA1 ILE 103 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 2f3hA1 ILE 104 H 0.01 0.19 0.11 -0.55 8.25 8.02 2f3hA1 ILE 104 HA 0.01 0.19 0.79 -0.75 4.18 4.42 2f3hA1 ILE 104 HB 0.00 -0.07 0.12 -0.04 1.89 1.90 2f3hA1 ILE 104 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.43 2f3hA1 ILE 104 HG13 0.00 0.03 -0.28 -0.04 1.21 0.92 2f3hA1 ILE 104 HG23 -0.00 0.02 -0.14 -0.04 0.93 0.77 2f3hA1 ILE 104 HD13 0.00 -0.06 -0.41 -0.04 0.88 0.38 2f3hA1 VAL 105 H 0.01 0.65 0.14 -0.55 8.24 8.49 2f3hA1 VAL 105 HA 0.01 -0.00 0.40 -0.75 4.13 3.78 2f3hA1 VAL 105 HB -0.01 0.05 -0.02 -0.04 2.12 2.10 2f3hA1 VAL 105 HG13 -0.01 0.04 -0.11 -0.04 0.97 0.85 2f3hA1 VAL 105 HG23 0.04 0.01 -0.47 -0.04 0.95 0.48 2f3hA1 GLU 106 H -0.01 0.07 0.10 -0.55 8.60 8.21 2f3hA1 GLU 106 HA -0.02 0.14 0.43 -0.75 4.29 4.08 2f3hA1 GLU 106 HB2 -0.04 -0.05 0.03 -0.04 2.09 1.99 2f3hA1 GLU 106 HB3 -0.02 0.00 0.08 -0.04 1.99 2.01 2f3hA1 GLU 106 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 2f3hA1 GLU 106 HG3 -0.00 0.06 0.05 -0.04 2.34 2.40 2f3hA1 PRO 107 HA -0.05 0.13 0.44 -0.51 4.44 4.45 2f3hA1 PRO 107 HB2 -0.04 -0.03 0.11 -0.04 2.28 2.29 2f3hA1 PRO 107 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 2f3hA1 PRO 107 HG2 -0.02 0.03 0.11 -0.04 2.03 2.10 2f3hA1 PRO 107 HG3 -0.03 0.09 0.13 -0.04 2.03 2.19 2f3hA1 PRO 107 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 2f3hA1 PRO 107 HD3 -0.02 0.19 0.25 -0.04 3.65 4.02 2f3hA1 GLU 108 H -0.07 0.07 -0.15 -0.55 8.60 7.91 2f3hA1 GLU 108 HA -0.11 0.11 0.39 -0.75 4.29 3.93 2f3hA1 GLU 108 HB2 -0.07 0.05 0.09 -0.04 2.09 2.12 2f3hA1 GLU 108 HB3 -0.05 -0.03 0.09 -0.04 1.99 1.96 2f3hA1 GLU 108 HG2 -0.06 -0.14 -0.07 -0.04 2.34 2.04 2f3hA1 GLU 108 HG3 -0.07 0.07 -0.18 -0.04 2.34 2.13 2f3hA1 LYS 109 H -0.17 0.39 -0.52 -0.55 8.42 7.57 2f3hA1 LYS 109 HA -0.99 0.20 0.90 -0.75 4.32 3.68 2f3hA1 LYS 109 HB2 -0.13 -0.05 -0.01 -0.04 1.87 1.65 2f3hA1 LYS 109 HB3 -0.20 0.12 0.15 -0.04 1.79 1.83 2f3hA1 LYS 109 HG2 -0.16 0.08 -0.10 -0.04 1.46 1.24 2f3hA1 LYS 109 HG3 -0.12 -0.16 -0.25 -0.04 1.46 0.89 2f3hA1 LYS 109 HD2 0.01 -0.11 -0.03 -0.04 1.69 1.51 2f3hA1 LYS 109 HD3 0.11 0.09 -0.08 -0.04 1.68 1.76 2f3hA1 LYS 109 HE2 0.12 0.04 -0.06 -0.04 2.99 3.04 2f3hA1 LYS 109 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.86 2f3hA1 ARG 110 H -0.15 0.18 -0.09 -0.55 8.46 7.85 2f3hA1 ARG 110 HA -0.06 0.08 0.40 -0.75 4.34 4.00 2f3hA1 ARG 110 HB2 -0.07 -0.07 0.12 -0.04 1.90 1.84 2f3hA1 ARG 110 HB3 -0.07 -0.00 0.08 -0.04 1.80 1.77 2f3hA1 ARG 110 HG2 -0.03 0.07 -0.10 -0.04 1.67 1.56 2f3hA1 ARG 110 HG3 -0.03 -0.08 0.10 -0.04 1.67 1.62 2f3hA1 ARG 110 HD2 -0.03 -0.04 0.00 -0.04 3.22 3.10 2f3hA1 ARG 110 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 2f3hA1 GLY 111 H -0.01 0.33 -0.24 -0.55 8.43 7.97 2f3hA1 GLY 111 HA2 0.01 0.23 0.67 -0.51 4.01 4.41 2f3hA1 GLY 111 HA3 0.06 -0.19 -0.27 -0.51 4.01 3.10 2f3hA1 LYS 112 H 0.00 0.13 0.09 -0.55 8.42 8.09 2f3hA1 LYS 112 HA -0.09 0.26 0.88 -0.75 4.32 4.62 2f3hA1 LYS 112 HB2 -0.20 0.04 0.18 -0.04 1.87 1.85 2f3hA1 LYS 112 HB3 -0.13 0.03 0.04 -0.04 1.79 1.68 2f3hA1 LYS 112 HG2 -0.38 -0.04 0.06 -0.04 1.46 1.06 2f3hA1 LYS 112 HG3 -1.11 -0.02 -0.25 -0.04 1.46 0.04 2f3hA1 LYS 112 HD2 -0.40 -0.05 0.03 -0.04 1.69 1.23 2f3hA1 LYS 112 HD3 -0.26 0.06 0.06 -0.04 1.68 1.50 2f3hA1 LYS 112 HE2 -0.07 0.03 0.04 -0.04 2.99 2.94 2f3hA1 LYS 112 HE3 -0.09 0.05 0.03 -0.04 2.99 2.94 2f3hA1 TYR 113 H 0.12 0.52 0.16 -0.55 8.29 8.54 2f3hA1 TYR 113 HA 0.04 0.19 1.15 -0.75 4.56 5.20 2f3hA1 TYR 113 HB2 0.02 0.08 0.10 -0.04 3.06 3.22 2f3hA1 TYR 113 HB3 0.03 0.06 0.04 -0.04 2.98 3.07 2f3hA1 TYR 113 HD2 0.02 0.18 -0.05 -0.04 7.15 7.26 2f3hA1 TYR 113 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.74 2f3hA1 VAL 114 H 0.22 0.82 0.29 -0.55 8.24 9.01 2f3hA1 VAL 114 HA 0.12 0.10 0.88 -0.75 4.13 4.48 2f3hA1 VAL 114 HB 0.24 -0.07 0.04 -0.04 2.12 2.30 2f3hA1 VAL 114 HG13 0.11 0.01 -0.26 -0.04 0.97 0.79 2f3hA1 VAL 114 HG23 0.05 0.05 -0.20 -0.04 0.95 0.81 2f3hA1 VAL 115 H 0.16 0.65 0.40 -0.55 8.24 8.90 2f3hA1 VAL 115 HA 0.18 0.36 1.33 -0.75 4.13 5.25 2f3hA1 VAL 115 HB 0.20 -0.07 0.09 -0.04 2.12 2.30 2f3hA1 VAL 115 HG13 0.19 -0.00 -0.16 -0.04 0.97 0.96 2f3hA1 VAL 115 HG23 0.08 0.01 -0.27 -0.04 0.95 0.74 2f3hA1 CYS 116 H 0.23 0.70 0.42 -0.55 8.50 9.30 2f3hA1 CYS 116 HA 0.12 0.20 1.08 -0.75 4.58 5.22 2f3hA1 CYS 116 HB2 0.22 0.04 0.12 -0.04 2.97 3.31 2f3hA1 CYS 116 HB3 0.24 -0.07 -0.14 -0.04 2.97 2.95 2f3hA1 PHE 117 H -0.34 0.68 0.42 -0.55 8.34 8.55 2f3hA1 PHE 117 HA 0.16 0.20 0.90 -0.75 4.62 5.13 2f3hA1 PHE 117 HB2 0.11 0.08 0.07 -0.04 3.15 3.37 2f3hA1 PHE 117 HB3 0.14 -0.01 -0.13 -0.04 3.06 3.02 2f3hA1 PHE 117 HD2 0.04 -0.04 -0.35 -0.04 7.28 6.89 2f3hA1 PHE 117 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.21 2f3hA1 PHE 117 HZ 0.00 0.01 -0.14 -0.04 7.32 7.15 2f3hA1 ASP 118 H 0.28 0.87 0.36 -0.55 8.40 9.36 2f3hA1 ASP 118 HA -0.06 0.03 0.85 -0.75 4.63 4.70 2f3hA1 ASP 118 HB2 0.25 0.18 0.04 -0.04 2.71 3.14 2f3hA1 ASP 118 HB3 0.15 -0.11 0.29 -0.04 2.70 2.99 2f3hA1 PRO 119 HA 0.22 0.10 0.38 -0.51 4.44 4.62 2f3hA1 PRO 119 HB2 0.11 0.03 0.08 -0.04 2.28 2.46 2f3hA1 PRO 119 HB3 0.15 0.01 -0.19 -0.04 2.02 1.95 2f3hA1 PRO 119 HG2 0.13 0.03 0.09 -0.04 2.03 2.23 2f3hA1 PRO 119 HG3 0.57 0.09 0.01 -0.04 2.03 2.66 2f3hA1 PRO 119 HD2 0.01 0.08 0.19 -0.04 3.68 3.93 2f3hA1 PRO 119 HD3 -0.05 0.22 0.16 -0.04 3.65 3.93 2f3hA1 LEU 120 H 0.09 0.10 -0.12 -0.55 8.37 7.90 2f3hA1 LEU 120 HA 0.16 0.38 0.87 -0.75 4.35 5.00 2f3hA1 LEU 120 HB2 0.07 -0.05 -0.14 -0.04 1.64 1.48 2f3hA1 LEU 120 HB3 0.06 -0.10 0.13 -0.04 1.64 1.68 2f3hA1 LEU 120 HG 0.08 0.01 -0.15 -0.04 1.64 1.55 2f3hA1 LEU 120 HD13 0.10 0.04 -0.04 -0.04 0.93 0.99 2f3hA1 LEU 120 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 2f3hA1 ASP 121 H 0.10 1.09 0.32 -0.55 8.40 9.36 2f3hA1 ASP 121 HA 0.06 0.04 0.74 -0.75 4.63 4.72 2f3hA1 ASP 121 HB2 0.06 0.08 0.04 -0.04 2.71 2.85 2f3hA1 ASP 121 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 2f3hA1 GLY 122 H 0.04 0.06 0.27 -0.55 8.43 8.25 2f3hA1 GLY 122 HA2 0.03 0.06 0.41 -0.51 4.01 4.00 2f3hA1 GLY 122 HA3 0.03 0.28 0.87 -0.51 4.01 4.67 2f3hA1 SER 123 H 0.05 0.05 0.21 -0.55 8.46 8.22 2f3hA1 SER 123 HA 0.04 0.14 0.46 -0.75 4.49 4.36 2f3hA1 SER 123 HB2 0.03 0.05 0.05 -0.04 3.95 4.04 2f3hA1 SER 123 HB3 0.04 0.08 0.16 -0.04 3.93 4.17 2f3hA1 SER 124 H 0.05 0.09 -0.01 -0.55 8.46 8.04 2f3hA1 SER 124 HA 0.04 0.10 0.40 -0.75 4.49 4.28 2f3hA1 SER 124 HB2 0.06 0.07 0.13 -0.04 3.95 4.17 2f3hA1 SER 124 HB3 0.07 -0.04 0.12 -0.04 3.93 4.04 2f3hA1 ASN 125 H 0.03 0.10 -0.96 -0.55 8.53 7.16 2f3hA1 ASN 125 HA 0.03 0.18 0.80 -0.75 4.76 5.02 2f3hA1 ASN 125 HB2 0.02 0.07 -0.05 -0.04 2.88 2.88 2f3hA1 ASN 125 HB3 0.02 0.09 -0.19 -0.04 2.79 2.68 2f3hA1 ASN 125 HD21 0.01 0.15 -0.02 -0.04 7.03 7.14 2f3hA1 ASN 125 HD22 0.02 -0.03 0.01 -0.04 7.74 7.71 2f3hA1 ILE 126 H 0.03 0.22 0.02 -0.55 8.25 7.97 2f3hA1 ILE 126 HA 0.03 0.13 0.29 -0.75 4.18 3.87 2f3hA1 ILE 126 HB 0.02 -0.10 0.17 -0.04 1.89 1.94 2f3hA1 ILE 126 HG12 0.03 0.07 0.00 -0.04 1.49 1.55 2f3hA1 ILE 126 HG13 0.03 0.07 0.32 -0.04 1.21 1.60 2f3hA1 ILE 126 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.81 2f3hA1 ILE 126 HD13 0.02 -0.04 0.01 -0.04 0.88 0.83 2f3hA1 ASP 127 H 0.02 0.10 -0.14 -0.55 8.40 7.84 2f3hA1 ASP 127 HA 0.02 0.06 0.36 -0.75 4.63 4.31 2f3hA1 ASP 127 HB2 0.02 0.01 0.02 -0.04 2.71 2.72 2f3hA1 ASP 127 HB3 0.02 0.06 -0.03 -0.04 2.70 2.70 2f3hA1 CYS 128 H 0.02 0.19 -0.33 -0.55 8.50 7.84 2f3hA1 CYS 128 HA 0.02 0.14 0.67 -0.75 4.58 4.65 2f3hA1 CYS 128 HB2 0.02 -0.01 0.17 -0.04 2.97 3.11 2f3hA1 CYS 128 HB3 0.02 -0.05 0.07 -0.04 2.97 2.97 2f3hA1 LEU 129 H 0.02 0.50 -0.35 -0.55 8.37 7.99 2f3hA1 LEU 129 HA 0.02 0.11 0.29 -0.75 4.35 4.02 2f3hA1 LEU 129 HB2 0.02 0.16 -0.00 -0.04 1.64 1.77 2f3hA1 LEU 129 HB3 0.02 -0.06 0.17 -0.04 1.64 1.73 2f3hA1 LEU 129 HG 0.01 0.06 -0.24 -0.04 1.64 1.43 2f3hA1 LEU 129 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2f3hA1 LEU 129 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2f3hA1 VAL 130 H 0.02 0.15 -0.30 -0.55 8.24 7.56 2f3hA1 VAL 130 HA 0.02 0.07 0.50 -0.75 4.13 3.96 2f3hA1 VAL 130 HB 0.01 -0.08 -0.02 -0.04 2.12 2.00 2f3hA1 VAL 130 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 2f3hA1 VAL 130 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 2f3hA1 SER 131 H 0.01 0.01 0.11 -0.55 8.46 8.04 2f3hA1 SER 131 HA 0.05 0.35 0.43 -0.75 4.49 4.57 2f3hA1 SER 131 HB2 -0.02 -0.16 0.05 -0.04 3.95 3.78 2f3hA1 SER 131 HB3 -0.01 -0.02 -0.15 -0.04 3.93 3.72 2f3hA1 ILE 132 H 0.12 0.41 0.28 -0.55 8.25 8.52 2f3hA1 ILE 132 HA 0.04 0.05 0.85 -0.75 4.18 4.36 2f3hA1 ILE 132 HB 0.13 0.02 0.09 -0.04 1.89 2.09 2f3hA1 ILE 132 HG12 0.12 0.14 0.04 -0.04 1.49 1.75 2f3hA1 ILE 132 HG13 0.36 -0.08 -0.11 -0.04 1.21 1.34 2f3hA1 ILE 132 HG23 0.05 0.04 -0.15 -0.04 0.93 0.83 2f3hA1 ILE 132 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2f3hA1 GLY 133 H 0.08 0.42 0.32 -0.55 8.43 8.71 2f3hA1 GLY 133 HA2 -0.33 0.18 0.79 -0.51 4.01 4.13 2f3hA1 GLY 133 HA3 -0.13 0.02 0.45 -0.51 4.01 3.84 2f3hA1 THR 134 H -0.07 0.48 0.43 -0.55 8.28 8.57 2f3hA1 THR 134 HA 0.16 0.27 0.93 -0.75 4.39 5.00 2f3hA1 THR 134 HB 0.17 -0.12 0.18 -0.04 4.32 4.50 2f3hA1 THR 134 HG23 0.20 -0.01 -0.09 -0.04 1.22 1.28 2f3hA1 ILE 135 H 0.17 0.61 0.39 -0.55 8.25 8.86 2f3hA1 ILE 135 HA 0.02 0.28 1.23 -0.75 4.18 4.95 2f3hA1 ILE 135 HB 0.11 0.06 0.21 -0.04 1.89 2.23 2f3hA1 ILE 135 HG12 -0.04 0.06 -0.18 -0.04 1.49 1.29 2f3hA1 ILE 135 HG13 0.04 -0.12 -0.23 -0.04 1.21 0.86 2f3hA1 ILE 135 HG23 -0.02 0.02 -0.01 -0.04 0.93 0.89 2f3hA1 ILE 135 HD13 -0.02 -0.04 -0.02 -0.04 0.88 0.77 2f3hA1 PHE 136 H -0.41 0.62 0.42 -0.55 8.34 8.42 2f3hA1 PHE 136 HA 0.17 0.28 1.06 -0.75 4.62 5.37 2f3hA1 PHE 136 HB2 0.03 0.02 -0.01 -0.04 3.15 3.14 2f3hA1 PHE 136 HB3 0.05 -0.02 -0.24 -0.04 3.06 2.81 2f3hA1 PHE 136 HD2 -0.04 -0.00 -0.37 -0.04 7.28 6.82 2f3hA1 PHE 136 HE2 -0.12 -0.01 -0.31 -0.04 7.38 6.90 2f3hA1 PHE 136 HZ -0.16 0.05 -0.20 -0.04 7.32 6.97 2f3hA1 GLY 137 H 0.24 0.60 0.42 -0.55 8.43 9.16 2f3hA1 GLY 137 HA2 -0.07 0.15 1.06 -0.51 4.01 4.63 2f3hA1 GLY 137 HA3 -0.06 0.03 0.42 -0.51 4.01 3.90 2f3hA1 ILE 138 H -0.16 0.91 0.42 -0.55 8.25 8.87 2f3hA1 ILE 138 HA 0.02 0.25 1.20 -0.75 4.18 4.90 2f3hA1 ILE 138 HB -0.10 -0.09 0.17 -0.04 1.89 1.83 2f3hA1 ILE 138 HG12 0.08 0.00 -0.18 -0.04 1.49 1.35 2f3hA1 ILE 138 HG13 -0.10 -0.03 -0.12 -0.04 1.21 0.93 2f3hA1 ILE 138 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.74 2f3hA1 ILE 138 HD13 -0.06 0.01 -0.20 -0.04 0.88 0.58 2f3hA1 TYR 139 H 0.18 0.98 0.48 -0.55 8.29 9.37 2f3hA1 TYR 139 HA 0.06 0.15 1.03 -0.75 4.56 5.05 2f3hA1 TYR 139 HB2 0.06 -0.03 0.09 -0.04 3.06 3.14 2f3hA1 TYR 139 HB3 0.04 0.13 0.07 -0.04 2.98 3.18 2f3hA1 TYR 139 HD2 0.04 0.08 -0.15 -0.04 7.15 7.08 2f3hA1 TYR 139 HE2 0.02 -0.01 -0.32 -0.04 6.85 6.49 2f3hA1 ARG 140 H 0.23 0.26 0.25 -0.55 8.46 8.65 2f3hA1 ARG 140 HA -0.04 0.12 0.94 -0.75 4.34 4.60 2f3hA1 ARG 140 HB2 0.12 -0.04 0.07 -0.04 1.90 2.00 2f3hA1 ARG 140 HB3 0.07 0.03 0.11 -0.04 1.80 1.96 2f3hA1 ARG 140 HG2 -0.05 0.15 -0.16 -0.04 1.67 1.56 2f3hA1 ARG 140 HG3 -0.24 -0.03 0.13 -0.04 1.67 1.49 2f3hA1 ARG 140 HD2 -0.02 -0.08 0.03 -0.04 3.22 3.11 2f3hA1 ARG 140 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 2f3hA1 LYS 141 H -0.16 0.51 0.33 -0.55 8.42 8.55 2f3hA1 LYS 141 HA -0.02 -0.08 0.50 -0.75 4.32 3.97 2f3hA1 LYS 141 HB2 -0.10 0.42 0.31 -0.04 1.87 2.46 2f3hA1 LYS 141 HB3 -0.07 0.04 0.11 -0.04 1.79 1.84 2f3hA1 LYS 141 HG2 -0.02 -0.12 -0.05 -0.04 1.46 1.23 2f3hA1 LYS 141 HG3 -0.04 0.02 -0.04 -0.04 1.46 1.37 2f3hA1 LYS 141 HD2 -0.03 0.30 -0.18 -0.04 1.69 1.73 2f3hA1 LYS 141 HD3 -0.03 -0.21 -0.09 -0.04 1.68 1.32 2f3hA1 LYS 141 HE2 -0.02 -0.17 -0.11 -0.04 2.99 2.65 2f3hA1 LYS 141 HE3 -0.02 0.05 -0.14 -0.04 2.99 2.84 2f3hA1 ASN 142 H -0.02 0.05 0.26 -0.55 8.53 8.27 2f3hA1 ASN 142 HA -0.02 0.16 0.69 -0.75 4.76 4.84 2f3hA1 ASN 142 HB2 -0.02 -0.03 0.01 -0.04 2.88 2.81 2f3hA1 ASN 142 HB3 -0.01 0.05 0.10 -0.04 2.79 2.88 2f3hA1 ASN 142 HD21 -0.06 0.01 0.04 -0.04 7.03 6.97 2f3hA1 ASN 142 HD22 -0.04 0.01 0.03 -0.04 7.74 7.71 2f3hA1 SER 143 H -0.02 -0.03 0.07 -0.55 8.46 7.93 2f3hA1 SER 143 HA -0.02 0.13 0.47 -0.75 4.49 4.32 2f3hA1 SER 143 HB2 -0.02 -0.18 0.15 -0.04 3.95 3.86 2f3hA1 SER 143 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 2f3hA1 THR 144 H -0.02 0.02 0.14 -0.55 8.28 7.87 2f3hA1 THR 144 HA -0.02 0.32 0.93 -0.75 4.39 4.87 2f3hA1 THR 144 HB -0.02 0.00 0.13 -0.04 4.32 4.40 2f3hA1 THR 144 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.07 2f3hA1 ASP 145 H -0.02 -0.08 -0.01 -0.55 8.40 7.74 2f3hA1 ASP 145 HA -0.01 0.18 0.68 -0.75 4.63 4.72 2f3hA1 ASP 145 HB2 -0.01 -0.06 0.14 -0.04 2.71 2.74 2f3hA1 ASP 145 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 2f3hA1 GLU 146 H -0.01 0.04 0.10 -0.55 8.60 8.18 2f3hA1 GLU 146 HA -0.02 0.13 0.35 -0.75 4.29 4.00 2f3hA1 GLU 146 HB2 -0.01 -0.10 0.11 -0.04 2.09 2.06 2f3hA1 GLU 146 HB3 -0.01 0.13 -0.02 -0.04 1.99 2.05 2f3hA1 GLU 146 HG2 -0.01 -0.03 0.07 -0.04 2.34 2.33 2f3hA1 GLU 146 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2f3hA1 PRO 147 HA -0.01 -0.02 0.42 -0.51 4.44 4.32 2f3hA1 PRO 147 HB2 -0.00 0.04 -0.08 -0.04 2.28 2.20 2f3hA1 PRO 147 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 2f3hA1 PRO 147 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 2f3hA1 PRO 147 HG3 -0.01 0.12 0.08 -0.04 2.03 2.17 2f3hA1 PRO 147 HD2 -0.01 0.02 0.21 -0.04 3.68 3.86 2f3hA1 PRO 147 HD3 -0.02 0.20 0.14 -0.04 3.65 3.93 2f3hA1 SER 148 H -0.01 0.18 0.19 -0.55 8.46 8.27 2f3hA1 SER 148 HA -0.01 0.17 0.43 -0.75 4.49 4.33 2f3hA1 SER 148 HB2 -0.01 -0.13 0.17 -0.04 3.95 3.94 2f3hA1 SER 148 HB3 -0.01 0.27 -0.17 -0.04 3.93 3.98 2f3hA1 GLU 149 H -0.01 0.23 0.13 -0.55 8.60 8.40 2f3hA1 GLU 149 HA -0.02 0.08 0.36 -0.75 4.29 3.96 2f3hA1 GLU 149 HB2 -0.04 0.02 0.07 -0.04 2.09 2.10 2f3hA1 GLU 149 HB3 -0.02 0.00 0.16 -0.04 1.99 2.09 2f3hA1 GLU 149 HG2 -0.02 -0.06 0.11 -0.04 2.34 2.34 2f3hA1 GLU 149 HG3 -0.03 0.07 -0.14 -0.04 2.34 2.20 2f3hA1 LYS 150 H -0.02 0.10 -0.26 -0.55 8.42 7.68 2f3hA1 LYS 150 HA -0.04 0.14 0.37 -0.75 4.32 4.04 2f3hA1 LYS 150 HB2 -0.03 0.06 -0.00 -0.04 1.87 1.86 2f3hA1 LYS 150 HB3 -0.03 0.04 0.04 -0.04 1.79 1.81 2f3hA1 LYS 150 HG2 -0.02 -0.13 -0.04 -0.04 1.46 1.23 2f3hA1 LYS 150 HG3 -0.02 0.04 -0.13 -0.04 1.46 1.30 2f3hA1 LYS 150 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.62 2f3hA1 LYS 150 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.61 2f3hA1 LYS 150 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 2f3hA1 LYS 150 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2f3hA1 ASP 151 H -0.03 0.30 -0.39 -0.55 8.40 7.74 2f3hA1 ASP 151 HA -0.05 0.06 0.38 -0.75 4.63 4.26 2f3hA1 ASP 151 HB2 -0.01 0.14 0.04 -0.04 2.71 2.83 2f3hA1 ASP 151 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 2f3hA1 ALA 152 H -0.04 0.34 -0.48 -0.55 8.40 7.67 2f3hA1 ALA 152 HA -0.08 0.18 0.71 -0.75 4.34 4.40 2f3hA1 ALA 152 HB3 0.01 -0.00 -0.05 -0.04 1.41 1.33 2f3hA1 LEU 153 H -0.10 0.41 -0.38 -0.55 8.37 7.75 2f3hA1 LEU 153 HA -0.10 0.12 0.70 -0.75 4.35 4.32 2f3hA1 LEU 153 HB2 -0.07 0.11 0.08 -0.04 1.64 1.72 2f3hA1 LEU 153 HB3 -0.07 0.19 0.09 -0.04 1.64 1.82 2f3hA1 LEU 153 HG -0.06 0.06 -0.18 -0.04 1.64 1.43 2f3hA1 LEU 153 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2f3hA1 LEU 153 HD23 -0.06 -0.03 -0.45 -0.04 0.89 0.31 2f3hA1 GLN 154 H -0.31 0.05 -0.37 -0.55 8.47 7.29 2f3hA1 GLN 154 HA -0.14 0.08 0.41 -0.75 4.36 3.95 2f3hA1 GLN 154 HB2 -0.65 -0.01 -0.12 -0.04 2.15 1.33 2f3hA1 GLN 154 HB3 -0.16 0.03 0.06 -0.04 2.02 1.90 2f3hA1 GLN 154 HG2 -0.14 -0.05 0.03 -0.04 2.40 2.19 2f3hA1 GLN 154 HG3 -0.30 0.04 -0.01 -0.04 2.39 2.07 2f3hA1 GLN 154 HE21 0.01 0.64 0.26 -0.04 6.97 7.83 2f3hA1 GLN 154 HE22 -0.07 0.11 0.16 -0.04 7.69 7.85 2f3hA1 PRO 155 HA -0.00 0.12 0.53 -0.51 4.44 4.58 2f3hA1 PRO 155 HB2 0.03 0.08 0.04 -0.04 2.28 2.40 2f3hA1 PRO 155 HB3 -0.00 0.18 0.04 -0.04 2.02 2.19 2f3hA1 PRO 155 HG2 0.02 -0.09 0.12 -0.04 2.03 2.04 2f3hA1 PRO 155 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2f3hA1 PRO 155 HD2 -0.05 0.02 0.23 -0.04 3.68 3.84 2f3hA1 PRO 155 HD3 -0.05 0.18 0.22 -0.04 3.65 3.96 2f3hA1 GLY 156 H 0.09 0.18 0.16 -0.55 8.43 8.32 2f3hA1 GLY 156 HA2 0.35 0.05 0.27 -0.51 4.01 4.16 2f3hA1 GLY 156 HA3 0.15 -0.06 0.33 -0.51 4.01 3.92 2f3hA1 ARG 157 H 0.11 0.39 -0.47 -0.55 8.46 7.93 2f3hA1 ARG 157 HA 0.14 -0.01 0.37 -0.75 4.34 4.08 2f3hA1 ARG 157 HB2 0.07 0.01 -0.06 -0.04 1.90 1.88 2f3hA1 ARG 157 HB3 0.07 0.04 -0.02 -0.04 1.80 1.84 2f3hA1 ARG 157 HG2 0.05 -0.02 -0.04 -0.04 1.67 1.61 2f3hA1 ARG 157 HG3 0.07 0.04 -0.02 -0.04 1.67 1.71 2f3hA1 ARG 157 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 2f3hA1 ARG 157 HD3 0.07 0.02 0.04 -0.04 3.22 3.31 2f3hA1 ASN 158 H 0.20 0.78 -0.26 -0.55 8.53 8.71 2f3hA1 ASN 158 HA 0.14 0.12 0.60 -0.75 4.76 4.86 2f3hA1 ASN 158 HB2 0.18 0.06 -0.04 -0.04 2.88 3.05 2f3hA1 ASN 158 HB3 0.16 -0.07 0.16 -0.04 2.79 2.99 2f3hA1 ASN 158 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 2f3hA1 ASN 158 HD22 0.00 -0.04 0.03 -0.04 7.74 7.69 2f3hA1 LEU 159 H 0.16 0.44 -0.48 -0.55 8.37 7.94 2f3hA1 LEU 159 HA -0.44 0.01 0.48 -0.75 4.35 3.65 2f3hA1 LEU 159 HB2 -0.20 0.08 0.07 -0.04 1.64 1.56 2f3hA1 LEU 159 HB3 -0.76 -0.09 -0.12 -0.04 1.64 0.63 2f3hA1 LEU 159 HG -0.07 0.02 0.04 -0.04 1.64 1.59 2f3hA1 LEU 159 HD13 -0.07 -0.05 -0.13 -0.04 0.93 0.64 2f3hA1 LEU 159 HD23 -0.86 0.00 -0.07 -0.04 0.89 -0.07 2f3hA1 VAL 160 H -0.18 0.53 0.47 -0.55 8.24 8.51 2f3hA1 VAL 160 HA 0.01 0.13 0.77 -0.75 4.13 4.29 2f3hA1 VAL 160 HB 0.04 0.07 0.07 -0.04 2.12 2.26 2f3hA1 VAL 160 HG13 0.06 -0.03 -0.03 -0.04 0.97 0.93 2f3hA1 VAL 160 HG23 0.13 0.01 0.04 -0.04 0.95 1.09 2f3hA1 ALA 161 H -0.28 0.32 0.27 -0.55 8.40 8.16 2f3hA1 ALA 161 HA -0.15 0.28 0.65 -0.75 4.34 4.36 2f3hA1 ALA 161 HB3 -0.05 -0.00 -0.00 -0.04 1.41 1.31 2f3hA1 ALA 162 H -0.08 0.57 0.36 -0.55 8.40 8.70 2f3hA1 ALA 162 HA -0.12 0.10 0.70 -0.75 4.34 4.26 2f3hA1 ALA 162 HB3 -0.28 0.01 0.09 -0.04 1.41 1.19 2f3hA1 GLY 163 H -0.98 0.56 0.41 -0.55 8.43 7.88 2f3hA1 GLY 163 HA2 -0.32 0.01 0.42 -0.51 4.01 3.62 2f3hA1 GLY 163 HA3 -0.47 0.24 0.71 -0.51 4.01 3.98 2f3hA1 TYR 164 H -0.64 0.57 0.44 -0.55 8.29 8.11 2f3hA1 TYR 164 HA -0.18 0.18 0.85 -0.75 4.56 4.65 2f3hA1 TYR 164 HB2 -0.14 0.03 0.16 -0.04 3.06 3.08 2f3hA1 TYR 164 HB3 -0.21 0.01 -0.10 -0.04 2.98 2.63 2f3hA1 TYR 164 HD2 -0.16 0.01 -0.39 -0.04 7.15 6.57 2f3hA1 TYR 164 HE2 -0.13 0.01 -0.15 -0.04 6.85 6.54 2f3hA1 ALA 165 H 0.09 0.46 0.44 -0.55 8.40 8.84 2f3hA1 ALA 165 HA -0.06 0.36 1.19 -0.75 4.34 5.07 2f3hA1 ALA 165 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.37 2f3hA1 LEU 166 H -0.14 0.85 0.43 -0.55 8.37 8.97 2f3hA1 LEU 166 HA -0.29 0.11 0.97 -0.75 4.35 4.39 2f3hA1 LEU 166 HB2 -0.14 0.01 -0.07 -0.04 1.64 1.40 2f3hA1 LEU 166 HB3 -0.20 -0.04 0.19 -0.04 1.64 1.55 2f3hA1 LEU 166 HG -0.10 -0.02 -0.25 -0.04 1.64 1.22 2f3hA1 LEU 166 HD13 -0.13 0.02 -0.28 -0.04 0.93 0.50 2f3hA1 LEU 166 HD23 -0.22 0.01 -0.05 -0.04 0.89 0.58 2f3hA1 TYR 167 H -0.22 0.71 0.29 -0.55 8.29 8.53 2f3hA1 TYR 167 HA 0.02 0.11 0.79 -0.75 4.56 4.72 2f3hA1 TYR 167 HB2 0.01 -0.04 0.27 -0.04 3.06 3.26 2f3hA1 TYR 167 HB3 0.01 0.07 0.08 -0.04 2.98 3.10 2f3hA1 TYR 167 HD2 0.03 -0.00 -0.27 -0.04 7.15 6.87 2f3hA1 TYR 167 HE2 0.06 0.04 -0.15 -0.04 6.85 6.76 2f3hA1 GLY 168 H 0.02 0.45 -0.19 -0.55 8.43 8.17 2f3hA1 GLY 168 HA2 0.03 0.15 0.79 -0.51 4.01 4.48 2f3hA1 GLY 168 HA3 0.01 -0.08 0.36 -0.51 4.01 3.79 2f3hA1 SER 169 H 0.02 0.09 0.14 -0.55 8.46 8.17 2f3hA1 SER 169 HA 0.02 0.11 0.39 -0.75 4.49 4.25 2f3hA1 SER 169 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 2f3hA1 SER 169 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 2f3hA1 ALA 170 H 0.02 0.04 -0.37 -0.55 8.40 7.54 2f3hA1 ALA 170 HA 0.02 0.19 0.64 -0.75 4.34 4.44 2f3hA1 ALA 170 HB3 0.02 0.01 -0.05 -0.04 1.41 1.34 2f3hA1 THR 171 H 0.04 0.19 0.16 -0.55 8.28 8.11 2f3hA1 THR 171 HA 0.06 0.45 1.14 -0.75 4.39 5.28 2f3hA1 THR 171 HB 0.07 -0.03 0.19 -0.04 4.32 4.51 2f3hA1 THR 171 HG23 0.20 -0.02 -0.22 -0.04 1.22 1.14 2f3hA1 MET 172 H -0.04 0.47 0.44 -0.55 8.47 8.79 2f3hA1 MET 172 HA 0.13 0.28 1.15 -0.75 4.52 5.33 2f3hA1 MET 172 HB2 -0.01 0.02 -0.17 -0.04 2.15 1.95 2f3hA1 MET 172 HB3 -0.14 -0.07 0.04 -0.04 2.03 1.81 2f3hA1 MET 172 HG2 -0.04 -0.03 -0.31 -0.04 2.63 2.21 2f3hA1 MET 172 HG3 0.06 0.11 -0.19 -0.04 2.56 2.51 2f3hA1 MET 172 HE3 0.04 0.01 -0.23 -0.04 2.10 1.88 2f3hA1 LEU 173 H 0.13 0.67 0.33 -0.55 8.37 8.95 2f3hA1 LEU 173 HA -0.12 0.26 1.22 -0.75 4.35 4.96 2f3hA1 LEU 173 HB2 -0.28 -0.03 -0.04 -0.04 1.64 1.25 2f3hA1 LEU 173 HB3 -0.35 -0.04 0.18 -0.04 1.64 1.39 2f3hA1 LEU 173 HG -0.24 0.04 -0.23 -0.04 1.64 1.16 2f3hA1 LEU 173 HD13 -0.08 0.05 -0.16 -0.04 0.93 0.69 2f3hA1 LEU 173 HD23 -0.87 -0.02 -0.09 -0.04 0.89 -0.12 2f3hA1 VAL 174 H -0.46 0.65 0.35 -0.55 8.24 8.23 2f3hA1 VAL 174 HA -0.11 0.26 1.10 -0.75 4.13 4.61 2f3hA1 VAL 174 HB -1.42 -0.10 0.13 -0.04 2.12 0.70 2f3hA1 VAL 174 HG13 -0.15 0.02 -0.20 -0.04 0.97 0.61 2f3hA1 VAL 174 HG23 -0.07 -0.02 -0.16 -0.04 0.95 0.67 2f3hA1 LEU 175 H -0.01 0.64 0.37 -0.55 8.37 8.83 2f3hA1 LEU 175 HA -0.03 0.17 1.06 -0.75 4.35 4.80 2f3hA1 LEU 175 HB2 -0.09 -0.05 -0.12 -0.04 1.64 1.34 2f3hA1 LEU 175 HB3 -0.04 0.00 0.11 -0.04 1.64 1.67 2f3hA1 LEU 175 HG 0.05 0.06 -0.24 -0.04 1.64 1.47 2f3hA1 LEU 175 HD13 0.11 0.00 -0.04 -0.04 0.93 0.96 2f3hA1 LEU 175 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.65 2f3hA1 ALA 176 H 0.05 0.52 0.40 -0.55 8.40 8.82 2f3hA1 ALA 176 HA 0.10 0.38 1.20 -0.75 4.34 5.27 2f3hA1 ALA 176 HB3 0.18 0.00 -0.04 -0.04 1.41 1.51 2f3hA1 MET 177 H 0.15 0.67 0.37 -0.55 8.47 9.11 2f3hA1 MET 177 HA 0.22 0.21 0.65 -0.75 4.52 4.85 2f3hA1 MET 177 HB2 0.13 -0.05 0.04 -0.04 2.15 2.22 2f3hA1 MET 177 HB3 0.10 0.01 0.22 -0.04 2.03 2.31 2f3hA1 MET 177 HG2 0.07 0.22 0.02 -0.04 2.63 2.90 2f3hA1 MET 177 HG3 0.12 -0.08 -0.43 -0.04 2.56 2.13 2f3hA1 MET 177 HE3 0.16 -0.02 -0.08 -0.04 2.10 2.12 2f3hA1 VAL 178 H 0.15 0.22 0.17 -0.55 8.24 8.22 2f3hA1 VAL 178 HA 0.10 0.10 0.34 -0.75 4.13 3.90 2f3hA1 VAL 178 HB 0.10 0.05 0.19 -0.04 2.12 2.41 2f3hA1 VAL 178 HG13 0.05 -0.00 -0.00 -0.04 0.97 0.98 2f3hA1 VAL 178 HG23 0.05 0.01 0.02 -0.04 0.95 0.99 2f3hA1 ASN 179 H 0.07 -0.02 -0.31 -0.55 8.53 7.73 2f3hA1 ASN 179 HA 0.03 0.22 0.78 -0.75 4.76 5.04 2f3hA1 ASN 179 HB2 0.06 -0.04 0.02 -0.04 2.88 2.88 2f3hA1 ASN 179 HB3 0.04 0.01 0.13 -0.04 2.79 2.93 2f3hA1 ASN 179 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 2f3hA1 ASN 179 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 2f3hA1 GLY 180 H 0.07 0.53 0.01 -0.55 8.43 8.48 2f3hA1 GLY 180 HA2 0.02 0.21 0.34 -0.51 4.01 4.07 2f3hA1 GLY 180 HA3 0.05 0.12 0.78 -0.51 4.01 4.45 2f3hA1 VAL 181 H 0.02 0.27 0.18 -0.55 8.24 8.17 2f3hA1 VAL 181 HA 0.04 0.29 1.21 -0.75 4.13 4.92 2f3hA1 VAL 181 HB 0.00 0.02 0.04 -0.04 2.12 2.14 2f3hA1 VAL 181 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.66 2f3hA1 VAL 181 HG23 0.00 0.03 -0.23 -0.04 0.95 0.72 2f3hA1 ASN 182 H 0.03 0.53 0.40 -0.55 8.53 8.95 2f3hA1 ASN 182 HA -0.11 0.46 1.20 -0.75 4.76 5.55 2f3hA1 ASN 182 HB2 -0.00 -0.12 0.12 -0.04 2.88 2.83 2f3hA1 ASN 182 HB3 -0.53 -0.10 0.09 -0.04 2.79 2.21 2f3hA1 ASN 182 HD21 0.23 -0.03 -0.22 -0.04 7.03 6.96 2f3hA1 ASN 182 HD22 0.14 -0.02 -0.16 -0.04 7.74 7.66 2f3hA1 CYS 183 H -0.24 0.48 0.38 -0.55 8.50 8.58 2f3hA1 CYS 183 HA -0.00 0.22 1.02 -0.75 4.58 5.06 2f3hA1 CYS 183 HB2 -0.08 -0.07 0.10 -0.04 2.97 2.89 2f3hA1 CYS 183 HB3 0.01 -0.00 -0.07 -0.04 2.97 2.87 2f3hA1 PHE 184 H 0.24 0.73 0.34 -0.55 8.34 9.10 2f3hA1 PHE 184 HA -0.00 0.25 0.96 -0.75 4.62 5.07 2f3hA1 PHE 184 HB2 -0.09 0.00 0.09 -0.04 3.15 3.12 2f3hA1 PHE 184 HB3 0.12 -0.08 -0.30 -0.04 3.06 2.76 2f3hA1 PHE 184 HD2 -0.12 0.12 -0.26 -0.04 7.28 6.97 2f3hA1 PHE 184 HE2 -0.35 0.05 -0.16 -0.04 7.38 6.88 2f3hA1 PHE 184 HZ -1.95 0.02 -0.10 -0.04 7.32 5.25 2f3hA1 MET 185 H 0.10 0.82 0.30 -0.55 8.47 9.15 2f3hA1 MET 185 HA 0.12 0.10 0.74 -0.75 4.52 4.73 2f3hA1 MET 185 HB2 0.03 -0.00 0.07 -0.04 2.15 2.21 2f3hA1 MET 185 HB3 0.03 0.03 0.12 -0.04 2.03 2.17 2f3hA1 MET 185 HG2 0.01 0.01 -0.05 -0.04 2.63 2.57 2f3hA1 MET 185 HG3 0.01 0.11 -0.13 -0.04 2.56 2.51 2f3hA1 MET 185 HE3 0.03 0.00 -0.06 -0.04 2.10 2.02 2f3hA1 LEU 186 H 0.02 0.52 0.33 -0.55 8.37 8.69 2f3hA1 LEU 186 HA -0.48 0.10 0.64 -0.75 4.35 3.86 2f3hA1 LEU 186 HB2 -0.76 -0.04 -0.05 -0.04 1.64 0.76 2f3hA1 LEU 186 HB3 -0.12 0.13 0.22 -0.04 1.64 1.83 2f3hA1 LEU 186 HG -0.18 -0.03 -0.37 -0.04 1.64 1.01 2f3hA1 LEU 186 HD13 -0.54 -0.01 -0.26 -0.04 0.93 0.08 2f3hA1 LEU 186 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.68 2f3hA1 ASP 187 H -0.19 0.61 0.24 -0.55 8.40 8.52 2f3hA1 ASP 187 HA -0.06 0.20 0.78 -0.75 4.63 4.80 2f3hA1 ASP 187 HB2 -0.04 0.14 0.09 -0.04 2.71 2.86 2f3hA1 ASP 187 HB3 -0.06 -0.13 0.25 -0.04 2.70 2.72 2f3hA1 PRO 188 HA -0.08 0.05 0.41 -0.51 4.44 4.30 2f3hA1 PRO 188 HB2 -0.04 0.07 -0.00 -0.04 2.28 2.27 2f3hA1 PRO 188 HB3 -0.05 0.04 0.07 -0.04 2.02 2.05 2f3hA1 PRO 188 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.03 2f3hA1 PRO 188 HG3 -0.03 0.10 0.09 -0.04 2.03 2.15 2f3hA1 PRO 188 HD2 -0.04 0.10 0.33 -0.04 3.68 4.03 2f3hA1 PRO 188 HD3 -0.06 0.29 0.10 -0.04 3.65 3.95 2f3hA1 ALA 189 H -0.04 0.08 -0.31 -0.55 8.40 7.58 2f3hA1 ALA 189 HA -0.03 0.10 0.40 -0.75 4.34 4.06 2f3hA1 ALA 189 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 2f3hA1 ILE 190 H -0.05 0.14 -0.18 -0.55 8.25 7.61 2f3hA1 ILE 190 HA -0.03 0.28 0.97 -0.75 4.18 4.65 2f3hA1 ILE 190 HB -0.02 0.00 0.09 -0.04 1.89 1.93 2f3hA1 ILE 190 HG12 -0.03 -0.08 -0.00 -0.04 1.49 1.34 2f3hA1 ILE 190 HG13 -0.04 -0.03 -0.19 -0.04 1.21 0.91 2f3hA1 ILE 190 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2f3hA1 ILE 190 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 2f3hA1 GLY 191 H -0.07 0.21 -0.13 -0.55 8.43 7.89 2f3hA1 GLY 191 HA2 -0.14 -0.04 0.24 -0.51 4.01 3.56 2f3hA1 GLY 191 HA3 -0.07 0.04 0.31 -0.51 4.01 3.78 2f3hA1 GLU 192 H -0.14 0.24 -0.01 -0.55 8.60 8.14 2f3hA1 GLU 192 HA -0.01 0.11 0.82 -0.75 4.29 4.45 2f3hA1 GLU 192 HB2 -0.02 0.16 -0.29 -0.04 2.09 1.91 2f3hA1 GLU 192 HB3 -0.01 -0.01 -0.09 -0.04 1.99 1.84 2f3hA1 GLU 192 HG2 0.04 0.03 -0.04 -0.04 2.34 2.32 2f3hA1 GLU 192 HG3 0.07 -0.15 0.08 -0.04 2.34 2.30 2f3hA1 PHE 193 H 0.26 0.04 0.14 -0.55 8.34 8.23 2f3hA1 PHE 193 HA 0.06 0.39 0.68 -0.75 4.62 4.99 2f3hA1 PHE 193 HB2 -0.03 -0.21 0.12 -0.04 3.15 3.00 2f3hA1 PHE 193 HB3 0.14 0.03 -0.20 -0.04 3.06 3.00 2f3hA1 PHE 193 HD2 0.00 0.05 -0.19 -0.04 7.28 7.10 2f3hA1 PHE 193 HE2 -0.01 0.05 -0.18 -0.04 7.38 7.20 2f3hA1 PHE 193 HZ 0.01 0.00 -0.20 -0.04 7.32 7.09 2f3hA1 ILE 194 H 0.15 0.92 0.32 -0.55 8.25 9.10 2f3hA1 ILE 194 HA 0.15 0.27 0.88 -0.75 4.18 4.72 2f3hA1 ILE 194 HB 0.04 0.01 0.06 -0.04 1.89 1.95 2f3hA1 ILE 194 HG12 0.02 0.08 -0.19 -0.04 1.49 1.37 2f3hA1 ILE 194 HG13 0.05 0.03 -0.37 -0.04 1.21 0.89 2f3hA1 ILE 194 HG23 0.01 -0.03 -0.33 -0.04 0.93 0.54 2f3hA1 ILE 194 HD13 0.04 -0.01 -0.57 -0.04 0.88 0.31 2f3hA1 LEU 195 H 0.05 0.50 0.14 -0.55 8.37 8.51 2f3hA1 LEU 195 HA -0.75 0.07 0.47 -0.75 4.35 3.39 2f3hA1 LEU 195 HB2 -0.35 0.01 0.01 -0.04 1.64 1.27 2f3hA1 LEU 195 HB3 -0.11 -0.05 0.15 -0.04 1.64 1.58 2f3hA1 LEU 195 HG -0.24 -0.03 -0.29 -0.04 1.64 1.04 2f3hA1 LEU 195 HD13 -0.93 0.04 -0.10 -0.04 0.93 -0.11 2f3hA1 LEU 195 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2f3hA1 VAL 196 H -0.30 0.65 0.50 -0.55 8.24 8.54 2f3hA1 VAL 196 HA -0.08 0.20 0.94 -0.75 4.13 4.44 2f3hA1 VAL 196 HB -0.03 -0.03 0.17 -0.04 2.12 2.18 2f3hA1 VAL 196 HG13 -0.02 0.08 -0.14 -0.04 0.97 0.85 2f3hA1 VAL 196 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 2f3hA1 ASP 197 H -0.26 0.14 0.17 -0.55 8.40 7.90 2f3hA1 ASP 197 HA -0.08 0.10 0.66 -0.75 4.63 4.56 2f3hA1 ASP 197 HB2 -0.09 -0.07 0.03 -0.04 2.71 2.54 2f3hA1 ASP 197 HB3 -0.07 0.01 0.04 -0.04 2.70 2.65 2f3hA1 ARG 198 H -0.06 0.16 0.07 -0.55 8.46 8.07 2f3hA1 ARG 198 HA -0.07 0.05 0.45 -0.75 4.34 4.01 2f3hA1 ARG 198 HB2 -0.01 -0.07 0.20 -0.04 1.90 1.98 2f3hA1 ARG 198 HB3 0.01 0.08 0.05 -0.04 1.80 1.91 2f3hA1 ARG 198 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.55 2f3hA1 ARG 198 HG3 -0.01 0.05 0.03 -0.04 1.67 1.70 2f3hA1 ARG 198 HD2 0.04 0.04 -0.02 -0.04 3.22 3.24 2f3hA1 ARG 198 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2f3hA1 ASP 199 H -0.01 0.08 0.03 -0.55 8.40 7.96 2f3hA1 ASP 199 HA 0.01 0.26 0.97 -0.75 4.63 5.11 2f3hA1 ASP 199 HB2 0.01 -0.09 0.18 -0.04 2.71 2.77 2f3hA1 ASP 199 HB3 0.01 0.10 0.23 -0.04 2.70 3.00 2f3hA1 VAL 200 H -0.02 0.41 -0.26 -0.55 8.24 7.81 2f3hA1 VAL 200 HA -0.01 -0.08 0.29 -0.75 4.13 3.58 2f3hA1 VAL 200 HB -0.01 0.04 -0.02 -0.04 2.12 2.08 2f3hA1 VAL 200 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.65 2f3hA1 VAL 200 HG23 -0.03 -0.02 -0.09 -0.04 0.95 0.77 2f3hA1 LYS 201 H -0.00 0.13 0.18 -0.55 8.42 8.17 2f3hA1 LYS 201 HA -0.00 0.27 0.98 -0.75 4.32 4.82 2f3hA1 LYS 201 HB2 0.00 -0.15 0.14 -0.04 1.87 1.82 2f3hA1 LYS 201 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 2f3hA1 LYS 201 HG2 -0.00 0.35 -0.16 -0.04 1.46 1.61 2f3hA1 LYS 201 HG3 0.00 -0.14 0.01 -0.04 1.46 1.29 2f3hA1 LYS 201 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.51 2f3hA1 LYS 201 HD3 -0.00 0.14 0.19 -0.04 1.68 1.97 2f3hA1 LYS 201 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 2f3hA1 LYS 201 HE3 -0.00 -0.13 0.01 -0.04 2.99 2.83 2f3hA1 ILE 202 H 0.00 0.47 0.17 -0.55 8.25 8.34 2f3hA1 ILE 202 HA 0.01 0.12 0.46 -0.75 4.18 4.02 2f3hA1 ILE 202 HB 0.01 -0.04 -0.01 -0.04 1.89 1.80 2f3hA1 ILE 202 HG12 0.01 0.11 0.04 -0.04 1.49 1.62 2f3hA1 ILE 202 HG13 0.03 -0.17 -0.20 -0.04 1.21 0.83 2f3hA1 ILE 202 HG23 0.02 0.04 -0.36 -0.04 0.93 0.58 2f3hA1 ILE 202 HD13 0.04 -0.07 0.01 -0.04 0.88 0.82 2f3hA1 LYS 203 H 0.02 0.10 0.10 -0.55 8.42 8.09 2f3hA1 LYS 203 HA 0.01 0.11 0.50 -0.75 4.32 4.20 2f3hA1 LYS 203 HB2 0.01 -0.08 0.13 -0.04 1.87 1.89 2f3hA1 LYS 203 HB3 0.01 0.09 0.12 -0.04 1.79 1.96 2f3hA1 LYS 203 HG2 0.03 0.01 -0.06 -0.04 1.46 1.40 2f3hA1 LYS 203 HG3 0.03 -0.19 -0.21 -0.04 1.46 1.05 2f3hA1 LYS 203 HD2 0.01 0.09 0.08 -0.04 1.69 1.83 2f3hA1 LYS 203 HD3 -0.00 0.04 0.09 -0.04 1.68 1.76 2f3hA1 LYS 203 HE2 0.00 -0.05 0.04 -0.04 2.99 2.94 2f3hA1 LYS 203 HE3 0.02 0.07 -0.06 -0.04 2.99 2.99 2f3hA1 LYS 204 H 0.02 0.14 0.20 -0.55 8.42 8.23 2f3hA1 LYS 204 HA 0.03 0.14 0.48 -0.75 4.32 4.21 2f3hA1 LYS 204 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 2f3hA1 LYS 204 HB3 0.03 -0.05 0.09 -0.04 1.79 1.83 2f3hA1 LYS 204 HG2 0.01 0.01 0.16 -0.04 1.46 1.61 2f3hA1 LYS 204 HG3 0.02 -0.00 0.08 -0.04 1.46 1.52 2f3hA1 LYS 204 HD2 0.02 -0.06 0.10 -0.04 1.69 1.71 2f3hA1 LYS 204 HD3 0.02 0.13 0.07 -0.04 1.68 1.85 2f3hA1 LYS 204 HE2 0.01 -0.05 0.05 -0.04 2.99 2.96 2f3hA1 LYS 204 HE3 0.01 0.05 0.06 -0.04 2.99 3.07 2f3hA1 LYS 205 H 0.03 0.22 -0.16 -0.55 8.42 7.96 2f3hA1 LYS 205 HA 0.08 -0.06 0.85 -0.75 4.32 4.43 2f3hA1 LYS 205 HB2 0.06 -0.00 -0.14 -0.04 1.87 1.74 2f3hA1 LYS 205 HB3 0.04 0.01 0.03 -0.04 1.79 1.82 2f3hA1 LYS 205 HG2 0.06 0.24 -0.24 -0.04 1.46 1.48 2f3hA1 LYS 205 HG3 0.14 -0.07 0.01 -0.04 1.46 1.50 2f3hA1 LYS 205 HD2 0.07 -0.04 -0.05 -0.04 1.69 1.62 2f3hA1 LYS 205 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.59 2f3hA1 LYS 205 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.97 2f3hA1 LYS 205 HE3 0.12 0.12 -0.05 -0.04 2.99 3.13 2f3hA1 GLY 206 H 0.11 0.05 0.18 -0.55 8.43 8.22 2f3hA1 GLY 206 HA2 -0.03 0.35 0.87 -0.51 4.01 4.69 2f3hA1 GLY 206 HA3 0.03 -0.06 0.32 -0.51 4.01 3.78 2f3hA1 SER 207 H -0.16 0.24 0.02 -0.55 8.46 8.02 2f3hA1 SER 207 HA -1.84 0.19 0.72 -0.75 4.49 2.81 2f3hA1 SER 207 HB2 -0.40 0.05 0.18 -0.04 3.95 3.74 2f3hA1 SER 207 HB3 -0.35 0.06 -0.12 -0.04 3.93 3.48 2f3hA1 ILE 208 H -0.00 0.11 0.04 -0.55 8.25 7.85 2f3hA1 ILE 208 HA 0.13 0.44 0.89 -0.75 4.18 4.87 2f3hA1 ILE 208 HB 0.10 -0.01 0.08 -0.04 1.89 2.02 2f3hA1 ILE 208 HG12 -0.01 -0.17 -0.41 -0.04 1.49 0.87 2f3hA1 ILE 208 HG13 0.09 0.01 -0.12 -0.04 1.21 1.15 2f3hA1 ILE 208 HG23 0.07 0.00 -0.22 -0.04 0.93 0.73 2f3hA1 ILE 208 HD13 0.00 0.09 0.05 -0.04 0.88 0.98 2f3hA1 TYR 209 H 0.17 0.58 0.26 -0.55 8.29 8.75 2f3hA1 TYR 209 HA 0.22 0.12 1.02 -0.75 4.56 5.16 2f3hA1 TYR 209 HB2 0.19 -0.03 -0.02 -0.04 3.06 3.16 2f3hA1 TYR 209 HB3 0.16 0.01 -0.07 -0.04 2.98 3.04 2f3hA1 TYR 209 HD2 0.09 -0.01 -0.22 -0.04 7.15 6.98 2f3hA1 TYR 209 HE2 0.02 0.07 -0.16 -0.04 6.85 6.74 2f3hA1 SER 210 H 0.22 0.42 0.22 -0.55 8.46 8.77 2f3hA1 SER 210 HA 0.03 0.15 1.14 -0.75 4.49 5.05 2f3hA1 SER 210 HB2 0.19 0.05 0.02 -0.04 3.95 4.16 2f3hA1 SER 210 HB3 0.36 -0.05 0.34 -0.04 3.93 4.54 2f3hA1 ILE 211 H -0.04 0.32 0.17 -0.55 8.25 8.15 2f3hA1 ILE 211 HA -0.27 0.18 0.64 -0.75 4.18 3.99 2f3hA1 ILE 211 HB -0.07 0.05 -0.25 -0.04 1.89 1.58 2f3hA1 ILE 211 HG12 -0.10 -0.05 -0.23 -0.04 1.49 1.08 2f3hA1 ILE 211 HG13 -0.28 0.23 0.20 -0.04 1.21 1.33 2f3hA1 ILE 211 HG23 0.07 -0.01 -0.27 -0.04 0.93 0.67 2f3hA1 ILE 211 HD13 -0.44 -0.02 -0.12 -0.04 0.88 0.27 2f3hA1 ASN 212 H -0.55 0.25 0.12 -0.55 8.53 7.80 2f3hA1 ASN 212 HA -0.57 0.14 0.65 -0.75 4.76 4.23 2f3hA1 ASN 212 HB2 -0.41 0.02 0.13 -0.04 2.88 2.58 2f3hA1 ASN 212 HB3 0.08 0.02 0.25 -0.04 2.79 3.09 2f3hA1 ASN 212 HD21 0.09 0.06 -0.00 -0.04 7.03 7.13 2f3hA1 ASN 212 HD22 0.33 0.00 0.02 -0.04 7.74 8.05 2f3hA1 GLU 213 H -0.07 0.37 0.11 -0.55 8.60 8.46 2f3hA1 GLU 213 HA 0.33 0.09 0.26 -0.75 4.29 4.20 2f3hA1 GLU 213 HB2 0.04 0.03 0.06 -0.04 2.09 2.18 2f3hA1 GLU 213 HB3 0.10 0.03 0.10 -0.04 1.99 2.18 2f3hA1 GLU 213 HG2 0.20 -0.02 -0.08 -0.04 2.34 2.41 2f3hA1 GLU 213 HG3 0.12 0.08 -0.01 -0.04 2.34 2.49 2f3hA1 GLY 214 H -0.15 0.03 -0.77 -0.55 8.43 6.99 2f3hA1 GLY 214 HA2 -0.18 0.13 0.44 -0.51 4.01 3.89 2f3hA1 GLY 214 HA3 -0.36 0.04 0.24 -0.51 4.01 3.42 2f3hA1 TYR 215 H -0.21 0.38 -0.25 -0.55 8.29 7.66 2f3hA1 TYR 215 HA -0.29 0.19 0.66 -0.75 4.56 4.36 2f3hA1 TYR 215 HB2 -0.66 0.08 -0.01 -0.04 3.06 2.43 2f3hA1 TYR 215 HB3 -0.38 -0.06 0.08 -0.04 2.98 2.58 2f3hA1 TYR 215 HD2 -0.10 0.15 0.02 -0.04 7.15 7.19 2f3hA1 TYR 215 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.74 2f3hA1 ALA 216 H -0.29 0.41 -0.67 -0.55 8.40 7.30 2f3hA1 ALA 216 HA -0.35 0.01 0.27 -0.75 4.34 3.51 2f3hA1 ALA 216 HB3 -0.01 0.06 0.05 -0.04 1.41 1.47 2f3hA1 LYS 217 H -0.19 0.12 -0.39 -0.55 8.42 7.41 2f3hA1 LYS 217 HA -0.06 0.14 0.44 -0.75 4.32 4.09 2f3hA1 LYS 217 HB2 -0.07 0.00 0.04 -0.04 1.87 1.80 2f3hA1 LYS 217 HB3 -0.09 -0.01 -0.02 -0.04 1.79 1.63 2f3hA1 LYS 217 HG2 -0.04 0.01 0.01 -0.04 1.46 1.40 2f3hA1 LYS 217 HG3 -0.03 0.02 0.06 -0.04 1.46 1.47 2f3hA1 LYS 217 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 2f3hA1 LYS 217 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 2f3hA1 LYS 217 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2f3hA1 LYS 217 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2f3hA1 GLU 218 H -0.29 0.57 -0.33 -0.55 8.60 8.01 2f3hA1 GLU 218 HA -0.03 0.25 0.92 -0.75 4.29 4.68 2f3hA1 GLU 218 HB2 -0.09 0.08 0.02 -0.04 2.09 2.05 2f3hA1 GLU 218 HB3 -0.01 -0.30 0.12 -0.04 1.99 1.75 2f3hA1 GLU 218 HG2 -0.01 0.06 -0.15 -0.04 2.34 2.20 2f3hA1 GLU 218 HG3 -0.05 -0.06 -0.37 -0.04 2.34 1.81 2f3hA1 PHE 219 H -0.13 0.24 -0.13 -0.55 8.34 7.76 2f3hA1 PHE 219 HA -0.01 0.04 0.47 -0.75 4.62 4.37 2f3hA1 PHE 219 HB2 -0.02 0.13 -0.01 -0.04 3.15 3.21 2f3hA1 PHE 219 HB3 -0.04 -0.04 -0.10 -0.04 3.06 2.85 2f3hA1 PHE 219 HD2 -0.01 0.06 -0.12 -0.04 7.28 7.17 2f3hA1 PHE 219 HE2 -0.03 -0.02 -0.17 -0.04 7.38 7.12 2f3hA1 PHE 219 HZ 0.00 0.12 -0.22 -0.04 7.32 7.18 2f3hA1 ASP 220 H 0.11 0.07 0.18 -0.55 8.40 8.21 2f3hA1 ASP 220 HA 0.01 0.23 0.56 -0.75 4.63 4.68 2f3hA1 ASP 220 HB2 -0.01 0.07 0.13 -0.04 2.71 2.86 2f3hA1 ASP 220 HB3 0.05 0.08 0.12 -0.04 2.70 2.91 2f3hA1 PRO 221 HA -0.18 0.08 0.37 -0.51 4.44 4.19 2f3hA1 PRO 221 HB2 -0.55 0.04 0.08 -0.04 2.28 1.81 2f3hA1 PRO 221 HB3 -0.26 0.07 0.08 -0.04 2.02 1.87 2f3hA1 PRO 221 HG2 -0.03 0.10 0.10 -0.04 2.03 2.16 2f3hA1 PRO 221 HG3 -0.05 0.07 0.10 -0.04 2.03 2.12 2f3hA1 PRO 221 HD2 -0.08 0.11 0.20 -0.04 3.68 3.87 2f3hA1 PRO 221 HD3 -0.03 0.19 0.25 -0.04 3.65 4.01 2f3hA1 ALA 222 H -0.51 0.13 -0.24 -0.55 8.40 7.23 2f3hA1 ALA 222 HA -0.44 0.17 0.46 -0.75 4.34 3.78 2f3hA1 ALA 222 HB3 -0.96 0.04 -0.07 -0.04 1.41 0.38 2f3hA1 ILE 223 H -0.32 0.18 -0.11 -0.55 8.25 7.46 2f3hA1 ILE 223 HA -0.17 0.05 0.40 -0.75 4.18 3.70 2f3hA1 ILE 223 HB -0.21 0.05 0.07 -0.04 1.89 1.76 2f3hA1 ILE 223 HG12 -0.20 0.01 -0.03 -0.04 1.49 1.22 2f3hA1 ILE 223 HG13 -0.18 -0.03 -0.03 -0.04 1.21 0.94 2f3hA1 ILE 223 HG23 -0.68 0.01 -0.16 -0.04 0.93 0.06 2f3hA1 ILE 223 HD13 -0.15 0.00 -0.02 -0.04 0.88 0.68 2f3hA1 THR 224 H -0.13 0.30 -0.48 -0.55 8.28 7.41 2f3hA1 THR 224 HA 0.00 0.07 0.49 -0.75 4.39 4.20 2f3hA1 THR 224 HB -0.05 0.08 -0.03 -0.04 4.32 4.28 2f3hA1 THR 224 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 2f3hA1 GLU 225 H -0.10 0.35 -0.20 -0.55 8.60 8.10 2f3hA1 GLU 225 HA -0.03 0.07 0.44 -0.75 4.29 4.02 2f3hA1 GLU 225 HB2 0.02 0.16 0.18 -0.04 2.09 2.41 2f3hA1 GLU 225 HB3 0.01 0.03 0.14 -0.04 1.99 2.13 2f3hA1 GLU 225 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.22 2f3hA1 GLU 225 HG3 0.03 -0.00 0.04 -0.04 2.34 2.36 2f3hA1 TYR 226 H 0.01 0.65 -0.03 -0.55 8.29 8.37 2f3hA1 TYR 226 HA -0.13 0.04 0.30 -0.75 4.56 4.02 2f3hA1 TYR 226 HB2 -0.14 0.06 0.06 -0.04 3.06 3.00 2f3hA1 TYR 226 HB3 -0.18 0.01 0.03 -0.04 2.98 2.80 2f3hA1 TYR 226 HD2 -0.13 0.02 -0.16 -0.04 7.15 6.84 2f3hA1 TYR 226 HE2 -0.06 -0.01 -0.09 -0.04 6.85 6.65 2f3hA1 ILE 227 H -0.08 0.36 -0.41 -0.55 8.25 7.57 2f3hA1 ILE 227 HA -0.51 0.01 0.41 -0.75 4.18 3.34 2f3hA1 ILE 227 HB -0.07 0.13 0.05 -0.04 1.89 1.95 2f3hA1 ILE 227 HG12 -0.14 -0.09 -0.06 -0.04 1.49 1.16 2f3hA1 ILE 227 HG13 -0.09 0.24 0.07 -0.04 1.21 1.40 2f3hA1 ILE 227 HG23 -0.14 -0.02 -0.10 -0.04 0.93 0.63 2f3hA1 ILE 227 HD13 -0.09 -0.04 -0.07 -0.04 0.88 0.65 2f3hA1 GLN 228 H -0.09 0.38 -0.30 -0.55 8.47 7.90 2f3hA1 GLN 228 HA 0.07 -0.00 0.40 -0.75 4.36 4.07 2f3hA1 GLN 228 HB2 -0.04 0.17 0.22 -0.04 2.15 2.46 2f3hA1 GLN 228 HB3 -0.02 -0.00 -0.03 -0.04 2.02 1.93 2f3hA1 GLN 228 HG2 -0.02 0.03 0.05 -0.04 2.40 2.42 2f3hA1 GLN 228 HG3 -0.05 -0.03 0.02 -0.04 2.39 2.28 2f3hA1 GLN 228 HE21 -0.46 -0.01 -0.01 -0.04 6.97 6.45 2f3hA1 GLN 228 HE22 -0.17 0.00 -0.01 -0.04 7.69 7.47 2f3hA1 ARG 229 H -0.19 0.37 -0.34 -0.55 8.46 7.75 2f3hA1 ARG 229 HA -0.08 0.17 0.27 -0.75 4.34 3.95 2f3hA1 ARG 229 HB2 -0.36 0.13 0.05 -0.04 1.90 1.67 2f3hA1 ARG 229 HB3 -0.20 -0.07 -0.05 -0.04 1.80 1.43 2f3hA1 ARG 229 HG2 -0.07 -0.00 -0.01 -0.04 1.67 1.55 2f3hA1 ARG 229 HG3 -0.10 0.17 -0.05 -0.04 1.67 1.65 2f3hA1 ARG 229 HD2 -0.09 -0.02 -0.06 -0.04 3.22 3.01 2f3hA1 ARG 229 HD3 -0.07 -0.04 -0.03 -0.04 3.22 3.05 2f3hA1 LYS 230 H -0.47 0.31 -0.28 -0.55 8.42 7.43 2f3hA1 LYS 230 HA -0.45 0.03 0.45 -0.75 4.32 3.59 2f3hA1 LYS 230 HB2 -0.76 0.11 0.09 -0.04 1.87 1.27 2f3hA1 LYS 230 HB3 -0.42 -0.06 0.01 -0.04 1.79 1.27 2f3hA1 LYS 230 HG2 -1.07 0.31 0.05 -0.04 1.46 0.70 2f3hA1 LYS 230 HG3 -0.82 -0.12 -0.06 -0.04 1.46 0.42 2f3hA1 LYS 230 HD2 -0.91 -0.08 -0.09 -0.04 1.69 0.57 2f3hA1 LYS 230 HD3 -1.37 -0.03 -0.03 -0.04 1.68 0.21 2f3hA1 LYS 230 HE2 -0.65 0.02 -0.49 -0.04 2.99 1.82 2f3hA1 LYS 230 HE3 -1.03 0.07 -0.10 -0.04 2.99 1.89 2f3hA1 LYS 231 H -0.18 0.30 -0.27 -0.55 8.42 7.72 2f3hA1 LYS 231 HA -0.19 0.13 0.75 -0.75 4.32 4.25 2f3hA1 LYS 231 HB2 -0.03 0.04 0.05 -0.04 1.87 1.89 2f3hA1 LYS 231 HB3 -0.41 -0.05 0.04 -0.04 1.79 1.33 2f3hA1 LYS 231 HG2 -0.02 -0.00 -0.05 -0.04 1.46 1.35 2f3hA1 LYS 231 HG3 -0.16 0.07 -0.02 -0.04 1.46 1.30 2f3hA1 LYS 231 HD2 0.09 0.01 -0.06 -0.04 1.69 1.70 2f3hA1 LYS 231 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.63 2f3hA1 LYS 231 HE2 0.18 -0.03 -0.04 -0.04 2.99 3.06 2f3hA1 LYS 231 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 2f3hA1 PHE 232 H 0.04 0.50 -0.16 -0.55 8.34 8.17 2f3hA1 PHE 232 HA -0.04 0.18 0.84 -0.75 4.62 4.85 2f3hA1 PHE 232 HB2 -0.06 0.09 0.16 -0.04 3.15 3.29 2f3hA1 PHE 232 HB3 -0.04 -0.05 0.07 -0.04 3.06 3.00 2f3hA1 PHE 232 HD2 -0.04 0.04 -0.01 -0.04 7.28 7.23 2f3hA1 PHE 232 HE2 -0.02 -0.05 -0.04 -0.04 7.38 7.24 2f3hA1 PHE 232 HZ -0.01 -0.05 -0.03 -0.04 7.32 7.18 2f3hA1 PRO 233 HA -0.04 0.11 0.44 -0.51 4.44 4.45 2f3hA1 PRO 233 HB2 0.00 -0.09 0.00 -0.04 2.28 2.15 2f3hA1 PRO 233 HB3 -0.01 -0.12 -0.07 -0.04 2.02 1.79 2f3hA1 PRO 233 HG2 -0.01 0.21 -0.46 -0.04 2.03 1.73 2f3hA1 PRO 233 HG3 -0.05 0.10 -0.11 -0.04 2.03 1.93 2f3hA1 PRO 233 HD2 -0.05 0.10 -0.07 -0.04 3.68 3.62 2f3hA1 PRO 233 HD3 -0.10 0.07 -0.84 -0.04 3.65 2.74 2f3hA1 PRO 234 HA 0.01 0.13 0.48 -0.51 4.44 4.55 2f3hA1 PRO 234 HB2 -0.01 -0.05 0.09 -0.04 2.28 2.28 2f3hA1 PRO 234 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 2f3hA1 PRO 234 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.04 2f3hA1 PRO 234 HG3 -0.01 0.12 0.11 -0.04 2.03 2.21 2f3hA1 PRO 234 HD2 -0.03 -0.02 0.21 -0.04 3.68 3.80 2f3hA1 PRO 234 HD3 -0.04 0.22 0.26 -0.04 3.65 4.05 2f3hA1 ASP 235 H -0.00 0.13 -0.09 -0.55 8.40 7.88 2f3hA1 ASP 235 HA 0.01 0.09 0.34 -0.75 4.63 4.31 2f3hA1 ASP 235 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 2f3hA1 ASP 235 HB3 0.00 -0.02 0.06 -0.04 2.70 2.71 2f3hA1 ASN 236 H 0.01 0.33 -1.39 -0.55 8.53 6.93 2f3hA1 ASN 236 HA 0.01 0.20 0.21 -0.75 4.76 4.43 2f3hA1 ASN 236 HB2 0.01 0.05 -0.23 -0.04 2.88 2.67 2f3hA1 ASN 236 HB3 0.01 -0.07 0.16 -0.04 2.79 2.85 2f3hA1 ASN 236 HD21 0.01 -0.06 0.02 -0.04 7.03 6.96 2f3hA1 ASN 236 HD22 0.01 -0.08 -0.13 -0.04 7.74 7.50 2f3hA1 SER 237 H 0.01 -0.07 -0.38 -0.55 8.46 7.47 2f3hA1 SER 237 HA 0.01 0.14 0.64 -0.75 4.49 4.53 2f3hA1 SER 237 HB2 0.03 -0.09 0.10 -0.04 3.95 3.95 2f3hA1 SER 237 HB3 0.02 0.01 -0.06 -0.04 3.93 3.87 2f3hA1 ALA 238 H 0.02 0.03 0.09 -0.55 8.40 7.99 2f3hA1 ALA 238 HA 0.01 0.12 0.41 -0.75 4.34 4.12 2f3hA1 ALA 238 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 2f3hA1 PRO 239 HA 0.04 0.16 0.56 -0.51 4.44 4.69 2f3hA1 PRO 239 HB2 -0.02 -0.10 0.09 -0.04 2.28 2.21 2f3hA1 PRO 239 HB3 -0.09 0.13 0.26 -0.04 2.02 2.28 2f3hA1 PRO 239 HG2 -0.09 -0.05 0.12 -0.04 2.03 1.97 2f3hA1 PRO 239 HG3 -0.08 0.13 0.04 -0.04 2.03 2.09 2f3hA1 PRO 239 HD2 -0.01 -0.01 0.22 -0.04 3.68 3.84 2f3hA1 PRO 239 HD3 -0.01 0.15 0.22 -0.04 3.65 3.97 2f3hA1 TYR 240 H 0.24 0.25 0.26 -0.55 8.29 8.49 2f3hA1 TYR 240 HA 0.04 0.07 0.42 -0.75 4.56 4.34 2f3hA1 TYR 240 HB2 0.11 -0.04 0.04 -0.04 3.06 3.13 2f3hA1 TYR 240 HB3 0.23 -0.02 -0.23 -0.04 2.98 2.92 2f3hA1 TYR 240 HD2 0.08 0.02 -0.23 -0.04 7.15 6.98 2f3hA1 TYR 240 HE2 0.06 -0.06 -0.10 -0.04 6.85 6.70 2f3hA1 GLY 241 H 0.06 0.51 0.35 -0.55 8.43 8.80 2f3hA1 GLY 241 HA2 0.07 0.12 0.70 -0.51 4.01 4.39 2f3hA1 GLY 241 HA3 0.03 0.00 0.41 -0.51 4.01 3.94 2f3hA1 ALA 242 H -0.02 0.15 0.21 -0.55 8.40 8.20 2f3hA1 ALA 242 HA -0.45 0.28 1.10 -0.75 4.34 4.51 2f3hA1 ALA 242 HB3 -0.29 -0.00 0.07 -0.04 1.41 1.15 2f3hA1 ARG 243 H -0.15 0.45 0.23 -0.55 8.46 8.44 2f3hA1 ARG 243 HA 0.02 0.10 0.62 -0.75 4.34 4.33 2f3hA1 ARG 243 HB2 0.04 0.01 -0.05 -0.04 1.90 1.86 2f3hA1 ARG 243 HB3 0.04 -0.09 -0.07 -0.04 1.80 1.64 2f3hA1 ARG 243 HG2 0.02 0.13 -0.50 -0.04 1.67 1.28 2f3hA1 ARG 243 HG3 0.06 -0.01 -0.12 -0.04 1.67 1.56 2f3hA1 ARG 243 HD2 0.04 -0.10 0.01 -0.04 3.22 3.13 2f3hA1 ARG 243 HD3 0.02 0.09 0.17 -0.04 3.22 3.46 2f3hA1 TYR 244 H 0.11 0.28 -0.03 -0.55 8.29 8.10 2f3hA1 TYR 244 HA 0.07 0.05 0.68 -0.75 4.56 4.61 2f3hA1 TYR 244 HB2 0.01 0.06 -0.17 -0.04 3.06 2.91 2f3hA1 TYR 244 HB3 0.02 0.06 0.09 -0.04 2.98 3.11 2f3hA1 TYR 244 HD2 0.09 0.08 -0.14 -0.04 7.15 7.14 2f3hA1 TYR 244 HE2 0.15 0.08 -0.10 -0.04 6.85 6.93 2f3hA1 VAL 245 H -0.13 0.14 0.01 -0.55 8.24 7.71 2f3hA1 VAL 245 HA -0.05 0.19 0.45 -0.75 4.13 3.97 2f3hA1 VAL 245 HB -0.13 -0.13 0.07 -0.04 2.12 1.88 2f3hA1 VAL 245 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 2f3hA1 VAL 245 HG23 -0.03 0.04 -0.04 -0.04 0.95 0.87 2f3hA1 GLY 246 H -0.61 0.03 -0.14 -0.55 8.43 7.16 2f3hA1 GLY 246 HA2 -0.43 0.01 0.19 -0.51 4.01 3.26 2f3hA1 GLY 246 HA3 -0.11 0.31 0.72 -0.51 4.01 4.42 2f3hA1 SER 247 H -0.16 0.10 -0.21 -0.55 8.46 7.64 2f3hA1 SER 247 HA -0.03 0.12 0.82 -0.75 4.49 4.65 2f3hA1 SER 247 HB2 -0.07 -0.10 0.05 -0.04 3.95 3.78 2f3hA1 SER 247 HB3 -0.05 -0.06 -0.05 -0.04 3.93 3.74 2f3hA1 MET 248 H -0.02 0.22 0.00 -0.55 8.47 8.13 2f3hA1 MET 248 HA -0.22 0.08 0.26 -0.75 4.52 3.89 2f3hA1 MET 248 HB2 0.04 0.06 0.04 -0.04 2.15 2.25 2f3hA1 MET 248 HB3 -0.06 -0.05 0.07 -0.04 2.03 1.94 2f3hA1 MET 248 HG2 -0.25 0.03 -0.45 -0.04 2.63 1.93 2f3hA1 MET 248 HG3 -0.33 0.02 -0.12 -0.04 2.56 2.08 2f3hA1 MET 248 HE3 0.14 0.01 -0.19 -0.04 2.10 2.01 2f3hA1 VAL 249 H -0.16 0.09 -0.24 -0.55 8.24 7.39 2f3hA1 VAL 249 HA -0.46 0.12 0.21 -0.75 4.13 3.24 2f3hA1 VAL 249 HB -0.25 0.05 -0.08 -0.04 2.12 1.80 2f3hA1 VAL 249 HG13 -0.10 -0.03 -0.18 -0.04 0.97 0.62 2f3hA1 VAL 249 HG23 -0.39 0.05 -0.27 -0.04 0.95 0.31 2f3hA1 ALA 250 H -0.16 0.11 -0.54 -0.55 8.40 7.27 2f3hA1 ALA 250 HA -0.11 0.12 0.43 -0.75 4.34 4.03 2f3hA1 ALA 250 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.28 2f3hA1 ASP 251 H -0.19 0.60 0.01 -0.55 8.40 8.27 2f3hA1 ASP 251 HA -0.08 0.06 0.39 -0.75 4.63 4.25 2f3hA1 ASP 251 HB2 -0.29 0.04 0.04 -0.04 2.71 2.46 2f3hA1 ASP 251 HB3 0.03 0.08 -0.04 -0.04 2.70 2.73 2f3hA1 VAL 252 H -0.39 0.77 -0.15 -0.55 8.24 7.92 2f3hA1 VAL 252 HA -0.26 0.06 0.32 -0.75 4.13 3.50 2f3hA1 VAL 252 HB -0.40 0.04 -0.09 -0.04 2.12 1.64 2f3hA1 VAL 252 HG13 -0.13 0.00 -0.20 -0.04 0.97 0.60 2f3hA1 VAL 252 HG23 -0.65 0.00 -0.12 -0.04 0.95 0.14 2f3hA1 HIS 253 H -0.13 0.33 -0.42 -0.55 8.41 7.64 2f3hA1 HIS 253 HA -0.02 0.07 0.40 -0.75 4.63 4.33 2f3hA1 HIS 253 HB2 -0.14 0.10 0.07 -0.04 3.26 3.26 2f3hA1 HIS 253 HB3 -0.12 0.06 0.10 -0.04 3.20 3.19 2f3hA1 HIS 253 HD2 -0.08 -0.00 -0.14 -0.04 6.97 6.71 2f3hA1 HIS 253 HE1 0.02 0.01 -0.13 -0.04 7.75 7.61 2f3hA1 ARG 254 H -0.10 0.44 -0.17 -0.55 8.46 8.08 2f3hA1 ARG 254 HA -0.44 0.04 0.38 -0.75 4.34 3.56 2f3hA1 ARG 254 HB2 -0.16 -0.00 0.08 -0.04 1.90 1.77 2f3hA1 ARG 254 HB3 -0.10 0.10 0.05 -0.04 1.80 1.82 2f3hA1 ARG 254 HG2 -0.07 0.05 -0.19 -0.04 1.67 1.42 2f3hA1 ARG 254 HG3 -0.66 -0.02 0.03 -0.04 1.67 0.98 2f3hA1 ARG 254 HD2 0.13 0.03 -0.07 -0.04 3.22 3.27 2f3hA1 ARG 254 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 2f3hA1 THR 255 H -0.09 0.26 -0.54 -0.55 8.28 7.36 2f3hA1 THR 255 HA 0.03 0.21 0.25 -0.75 4.39 4.13 2f3hA1 THR 255 HB -0.02 0.12 -0.02 -0.04 4.32 4.36 2f3hA1 THR 255 HG23 0.09 -0.01 -0.36 -0.04 1.22 0.90 2f3hA1 LEU 256 H -0.10 0.36 -0.35 -0.55 8.37 7.74 2f3hA1 LEU 256 HA -0.02 0.01 0.30 -0.75 4.35 3.89 2f3hA1 LEU 256 HB2 0.00 -0.02 0.00 -0.04 1.64 1.59 2f3hA1 LEU 256 HB3 -0.12 0.12 0.07 -0.04 1.64 1.67 2f3hA1 LEU 256 HG -0.05 0.02 -0.35 -0.04 1.64 1.22 2f3hA1 LEU 256 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 2f3hA1 LEU 256 HD23 0.05 -0.02 -0.17 -0.04 0.89 0.71 2f3hA1 VAL 257 H -0.24 0.29 -0.28 -0.55 8.24 7.45 2f3hA1 VAL 257 HA -0.06 0.16 0.72 -0.75 4.13 4.19 2f3hA1 VAL 257 HB -0.44 -0.01 0.06 -0.04 2.12 1.69 2f3hA1 VAL 257 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 2f3hA1 VAL 257 HG23 -0.38 0.01 -0.09 -0.04 0.95 0.44 2f3hA1 TYR 258 H -0.04 0.65 0.08 -0.55 8.29 8.43 2f3hA1 TYR 258 HA -0.03 0.13 0.84 -0.75 4.56 4.74 2f3hA1 TYR 258 HB2 -0.02 0.19 0.10 -0.04 3.06 3.29 2f3hA1 TYR 258 HB3 -0.03 -0.09 0.06 -0.04 2.98 2.89 2f3hA1 TYR 258 HD2 -0.03 0.06 -0.27 -0.04 7.15 6.87 2f3hA1 TYR 258 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 2f3hA1 GLY 259 H 0.06 0.29 -0.11 -0.55 8.43 8.12 2f3hA1 GLY 259 HA2 0.05 0.10 0.36 -0.51 4.01 4.01 2f3hA1 GLY 259 HA3 0.05 0.07 0.62 -0.51 4.01 4.25 2f3hA1 GLY 260 H 0.08 0.08 0.22 -0.55 8.43 8.27 2f3hA1 GLY 260 HA2 0.15 -0.14 0.40 -0.51 4.01 3.91 2f3hA1 GLY 260 HA3 0.13 0.30 1.04 -0.51 4.01 4.97 2f3hA1 ILE 261 H 0.23 0.64 0.38 -0.55 8.25 8.95 2f3hA1 ILE 261 HA 0.16 0.25 1.01 -0.75 4.18 4.84 2f3hA1 ILE 261 HB 0.19 -0.02 -0.20 -0.04 1.89 1.82 2f3hA1 ILE 261 HG12 -0.01 -0.00 -0.17 -0.04 1.49 1.26 2f3hA1 ILE 261 HG13 0.10 -0.06 -0.40 -0.04 1.21 0.80 2f3hA1 ILE 261 HG23 0.40 -0.02 0.07 -0.04 0.93 1.34 2f3hA1 ILE 261 HD13 0.03 0.05 -0.06 -0.04 0.88 0.86 2f3hA1 PHE 262 H 0.21 0.75 0.37 -0.55 8.34 9.13 2f3hA1 PHE 262 HA 0.11 0.18 1.06 -0.75 4.62 5.22 2f3hA1 PHE 262 HB2 0.06 0.04 -0.12 -0.04 3.15 3.08 2f3hA1 PHE 262 HB3 0.05 0.01 0.07 -0.04 3.06 3.16 2f3hA1 PHE 262 HD2 0.10 0.01 -0.13 -0.04 7.28 7.21 2f3hA1 PHE 262 HE2 0.16 -0.05 -0.17 -0.04 7.38 7.27 2f3hA1 PHE 262 HZ 0.23 -0.07 -0.14 -0.04 7.32 7.30 2f3hA1 MET 263 H -0.39 0.92 0.38 -0.55 8.47 8.83 2f3hA1 MET 263 HA -0.35 0.25 1.30 -0.75 4.52 4.97 2f3hA1 MET 263 HB2 -0.19 -0.02 0.09 -0.04 2.15 1.99 2f3hA1 MET 263 HB3 -0.20 -0.01 0.01 -0.04 2.03 1.79 2f3hA1 MET 263 HG2 -0.13 0.03 -0.20 -0.04 2.63 2.30 2f3hA1 MET 263 HG3 -0.03 -0.08 -0.41 -0.04 2.56 1.99 2f3hA1 MET 263 HE3 0.22 -0.01 -0.19 -0.04 2.10 2.07 2f3hA1 TYR 264 H -0.19 0.71 0.19 -0.55 8.29 8.45 2f3hA1 TYR 264 HA -0.13 0.13 0.80 -0.75 4.56 4.60 2f3hA1 TYR 264 HB2 -0.14 -0.04 -0.03 -0.04 3.06 2.81 2f3hA1 TYR 264 HB3 -0.02 -0.02 0.27 -0.04 2.98 3.17 2f3hA1 TYR 264 HD2 0.11 0.09 -0.14 -0.04 7.15 7.17 2f3hA1 TYR 264 HE2 0.02 0.03 0.02 -0.04 6.85 6.88 2f3hA1 PRO 265 HA 0.05 0.04 0.59 -0.51 4.44 4.61 2f3hA1 PRO 265 HB2 0.03 0.10 0.10 -0.04 2.28 2.48 2f3hA1 PRO 265 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 2f3hA1 PRO 265 HG2 0.05 0.08 -0.20 -0.04 2.03 1.91 2f3hA1 PRO 265 HG3 -0.29 0.03 -0.06 -0.04 2.03 1.67 2f3hA1 PRO 265 HD2 -0.16 0.08 0.01 -0.04 3.68 3.57 2f3hA1 PRO 265 HD3 -0.18 0.08 -0.29 -0.04 3.65 3.21 2f3hA1 ALA 266 H 0.06 0.14 0.15 -0.55 8.40 8.21 2f3hA1 ALA 266 HA 0.06 0.05 0.67 -0.75 4.34 4.37 2f3hA1 ALA 266 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 2f3hA1 ASN 267 H 0.03 0.31 0.12 -0.55 8.53 8.44 2f3hA1 ASN 267 HA 0.09 0.37 0.71 -0.75 4.76 5.17 2f3hA1 ASN 267 HB2 -0.01 0.02 -0.04 -0.04 2.88 2.81 2f3hA1 ASN 267 HB3 0.05 0.07 -0.24 -0.04 2.79 2.63 2f3hA1 ASN 267 HD21 -0.28 0.02 -0.09 -0.04 7.03 6.64 2f3hA1 ASN 267 HD22 -0.33 0.06 -0.10 -0.04 7.74 7.34 2f3hA1 LYS 268 H 0.03 0.50 0.16 -0.55 8.42 8.55 2f3hA1 LYS 268 HA 0.02 0.06 0.27 -0.75 4.32 3.91 2f3hA1 LYS 268 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 2f3hA1 LYS 268 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 2f3hA1 LYS 268 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 2f3hA1 LYS 268 HG3 0.02 0.16 0.12 -0.04 1.46 1.72 2f3hA1 LYS 268 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 2f3hA1 LYS 268 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 2f3hA1 LYS 268 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 2f3hA1 LYS 268 HE3 0.01 0.08 -0.04 -0.04 2.99 3.01 2f3hA1 LYS 269 H 0.01 -0.06 -0.96 -0.55 8.42 6.86 2f3hA1 LYS 269 HA 0.02 0.22 0.85 -0.75 4.32 4.64 2f3hA1 LYS 269 HB2 0.04 -0.05 -0.06 -0.04 1.87 1.76 2f3hA1 LYS 269 HB3 0.04 0.01 0.10 -0.04 1.79 1.90 2f3hA1 LYS 269 HG2 0.02 -0.08 -0.27 -0.04 1.46 1.09 2f3hA1 LYS 269 HG3 0.04 -0.01 -0.08 -0.04 1.46 1.37 2f3hA1 LYS 269 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.65 2f3hA1 LYS 269 HD3 0.02 0.10 -0.03 -0.04 1.68 1.73 2f3hA1 LYS 269 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2f3hA1 LYS 269 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 2f3hA1 SER 270 H 0.01 1.15 0.04 -0.55 8.46 9.11 2f3hA1 SER 270 HA 0.01 0.16 0.54 -0.75 4.49 4.45 2f3hA1 SER 270 HB2 -0.01 -0.10 0.09 -0.04 3.95 3.88 2f3hA1 SER 270 HB3 0.00 -0.09 0.03 -0.04 3.93 3.83 2f3hA1 PRO 271 HA 0.02 0.04 0.26 -0.51 4.44 4.25 2f3hA1 PRO 271 HB2 0.01 0.05 -0.05 -0.04 2.28 2.24 2f3hA1 PRO 271 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 2f3hA1 PRO 271 HG2 0.00 -0.00 -0.04 -0.04 2.03 1.95 2f3hA1 PRO 271 HG3 0.01 0.08 -0.01 -0.04 2.03 2.06 2f3hA1 PRO 271 HD2 0.01 0.15 -0.06 -0.04 3.68 3.73 2f3hA1 PRO 271 HD3 0.01 0.21 -0.13 -0.04 3.65 3.71 2f3hA1 LYS 272 H 0.00 0.10 -0.52 -0.55 8.42 7.45 2f3hA1 LYS 272 HA -0.00 0.20 0.90 -0.75 4.32 4.67 2f3hA1 LYS 272 HB2 -0.02 0.05 0.04 -0.04 1.87 1.91 2f3hA1 LYS 272 HB3 -0.01 0.02 -0.09 -0.04 1.79 1.67 2f3hA1 LYS 272 HG2 -0.00 -0.08 -0.09 -0.04 1.46 1.24 2f3hA1 LYS 272 HG3 -0.01 0.08 -0.11 -0.04 1.46 1.37 2f3hA1 LYS 272 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 2f3hA1 LYS 272 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 2f3hA1 LYS 272 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2f3hA1 LYS 272 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 2f3hA1 GLY 273 H 0.01 0.55 -0.01 -0.55 8.43 8.43 2f3hA1 GLY 273 HA2 0.04 0.10 0.23 -0.51 4.01 3.87 2f3hA1 GLY 273 HA3 -0.02 0.09 0.19 -0.51 4.01 3.77 2f3hA1 LYS 274 H -0.27 0.12 0.11 -0.55 8.42 7.82 2f3hA1 LYS 274 HA -0.10 0.23 0.78 -0.75 4.32 4.48 2f3hA1 LYS 274 HB2 -0.06 0.02 0.05 -0.04 1.87 1.84 2f3hA1 LYS 274 HB3 -0.89 -0.04 0.11 -0.04 1.79 0.93 2f3hA1 LYS 274 HG2 -0.16 -0.04 -0.23 -0.04 1.46 0.99 2f3hA1 LYS 274 HG3 -0.05 0.05 0.06 -0.04 1.46 1.48 2f3hA1 LYS 274 HD2 0.13 0.04 0.00 -0.04 1.69 1.82 2f3hA1 LYS 274 HD3 0.08 -0.03 -0.01 -0.04 1.68 1.68 2f3hA1 LYS 274 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.89 2f3hA1 LYS 274 HE3 0.05 0.04 0.01 -0.04 2.99 3.04 2f3hA1 LEU 275 H -0.39 0.08 0.07 -0.55 8.37 7.58 2f3hA1 LEU 275 HA -0.15 0.02 0.51 -0.75 4.35 3.98 2f3hA1 LEU 275 HB2 -0.11 0.17 0.05 -0.04 1.64 1.70 2f3hA1 LEU 275 HB3 -0.07 -0.05 0.02 -0.04 1.64 1.49 2f3hA1 LEU 275 HG -0.68 -0.05 0.10 -0.04 1.64 0.97 2f3hA1 LEU 275 HD13 0.18 0.01 -0.02 -0.04 0.93 1.06 2f3hA1 LEU 275 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 2f3hA1 ARG 276 H -0.11 0.02 0.15 -0.55 8.46 7.96 2f3hA1 ARG 276 HA -0.16 0.42 0.63 -0.75 4.34 4.48 2f3hA1 ARG 276 HB2 -0.66 -0.20 0.00 -0.04 1.90 1.01 2f3hA1 ARG 276 HB3 -0.62 0.06 0.01 -0.04 1.80 1.20 2f3hA1 ARG 276 HG2 -0.03 -0.08 0.09 -0.04 1.67 1.61 2f3hA1 ARG 276 HG3 0.13 -0.03 0.03 -0.04 1.67 1.76 2f3hA1 ARG 276 HD2 0.02 0.10 -0.08 -0.04 3.22 3.22 2f3hA1 ARG 276 HD3 -0.05 0.08 -0.20 -0.04 3.22 3.01 2f3hA1 LEU 277 H -0.15 0.76 0.16 -0.55 8.37 8.59 2f3hA1 LEU 277 HA -0.08 -0.02 0.42 -0.75 4.35 3.92 2f3hA1 LEU 277 HB2 -0.06 0.12 -0.20 -0.04 1.64 1.46 2f3hA1 LEU 277 HB3 -0.08 0.01 0.01 -0.04 1.64 1.54 2f3hA1 LEU 277 HG -0.03 0.05 -0.14 -0.04 1.64 1.48 2f3hA1 LEU 277 HD13 -0.02 0.01 -0.27 -0.04 0.93 0.60 2f3hA1 LEU 277 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 2f3hA1 LEU 278 H -0.23 0.19 -0.05 -0.55 8.37 7.73 2f3hA1 LEU 278 HA 0.01 0.16 0.38 -0.75 4.35 4.15 2f3hA1 LEU 278 HB2 -0.20 0.08 0.16 -0.04 1.64 1.63 2f3hA1 LEU 278 HB3 0.11 -0.01 -0.07 -0.04 1.64 1.63 2f3hA1 LEU 278 HG -0.03 -0.01 0.10 -0.04 1.64 1.66 2f3hA1 LEU 278 HD13 0.06 0.11 0.04 -0.04 0.93 1.10 2f3hA1 LEU 278 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.72 2f3hA1 TYR 279 H -0.87 0.07 -0.20 -0.55 8.29 6.74 2f3hA1 TYR 279 HA 0.05 0.33 0.72 -0.75 4.56 4.91 2f3hA1 TYR 279 HB2 0.03 -0.10 -0.30 -0.04 3.06 2.65 2f3hA1 TYR 279 HB3 0.01 0.03 -0.30 -0.04 2.98 2.68 2f3hA1 TYR 279 HD2 -0.00 -0.02 -0.20 -0.04 7.15 6.89 2f3hA1 TYR 279 HE2 0.08 0.09 -0.03 -0.04 6.85 6.94 2f3hA1 GLU 280 H -0.13 0.15 -0.46 -0.55 8.60 7.61 2f3hA1 GLU 280 HA 0.03 0.16 0.78 -0.75 4.29 4.51 2f3hA1 GLU 280 HB2 -0.08 0.23 0.14 -0.04 2.09 2.34 2f3hA1 GLU 280 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.86 2f3hA1 GLU 280 HG2 0.12 0.05 -0.09 -0.04 2.34 2.38 2f3hA1 GLU 280 HG3 0.08 -0.06 -0.37 -0.04 2.34 1.95 2f3hA1 CYS 281 H -0.07 0.75 0.15 -0.55 8.50 8.78 2f3hA1 CYS 281 HA 0.02 -0.00 0.27 -0.75 4.58 4.11 2f3hA1 CYS 281 HB2 -0.03 0.01 0.12 -0.04 2.97 3.03 2f3hA1 CYS 281 HB3 0.01 -0.02 -0.12 -0.04 2.97 2.79 2f3hA1 ASN 282 H 0.00 0.59 -0.00 -0.55 8.53 8.57 2f3hA1 ASN 282 HA 0.06 -0.06 0.31 -0.75 4.76 4.31 2f3hA1 ASN 282 HB2 0.07 0.24 0.13 -0.04 2.88 3.27 2f3hA1 ASN 282 HB3 0.10 -0.01 -0.03 -0.04 2.79 2.80 2f3hA1 ASN 282 HD21 0.05 -0.03 -0.07 -0.04 7.03 6.94 2f3hA1 ASN 282 HD22 0.10 0.09 -0.03 -0.04 7.74 7.86 2f3hA1 PRO 283 HA -0.04 0.07 0.38 -0.51 4.44 4.34 2f3hA1 PRO 283 HB2 -0.03 0.00 -0.14 -0.04 2.28 2.07 2f3hA1 PRO 283 HB3 -0.12 0.25 0.06 -0.04 2.02 2.17 2f3hA1 PRO 283 HG2 0.05 0.00 -0.38 -0.04 2.03 1.67 2f3hA1 PRO 283 HG3 0.01 0.08 -0.13 -0.04 2.03 1.94 2f3hA1 PRO 283 HD2 0.01 0.04 -0.82 -0.04 3.68 2.87 2f3hA1 PRO 283 HD3 0.03 0.28 -0.20 -0.04 3.65 3.72 2f3hA1 MET 284 H 0.02 0.40 -0.45 -0.55 8.47 7.90 2f3hA1 MET 284 HA 0.06 0.04 0.42 -0.75 4.52 4.28 2f3hA1 MET 284 HB2 0.01 0.15 0.00 -0.04 2.15 2.26 2f3hA1 MET 284 HB3 -0.02 -0.07 -0.11 -0.04 2.03 1.78 2f3hA1 MET 284 HG2 -0.04 0.16 -0.06 -0.04 2.63 2.65 2f3hA1 MET 284 HG3 -0.11 -0.12 -0.14 -0.04 2.56 2.14 2f3hA1 MET 284 HE3 -0.51 -0.02 -0.17 -0.04 2.10 1.36 2f3hA1 ALA 285 H 0.06 0.66 -0.07 -0.55 8.40 8.50 2f3hA1 ALA 285 HA 0.05 -0.02 0.36 -0.75 4.34 3.98 2f3hA1 ALA 285 HB3 0.05 0.00 0.02 -0.04 1.41 1.45 2f3hA1 TYR 286 H 0.17 0.62 -0.28 -0.55 8.29 8.24 2f3hA1 TYR 286 HA 0.01 0.02 0.29 -0.75 4.56 4.13 2f3hA1 TYR 286 HB2 -0.01 0.05 0.01 -0.04 3.06 3.07 2f3hA1 TYR 286 HB3 -0.03 0.12 0.04 -0.04 2.98 3.07 2f3hA1 TYR 286 HD2 -0.01 0.03 -0.21 -0.04 7.15 6.92 2f3hA1 TYR 286 HE2 0.01 0.05 -0.36 -0.04 6.85 6.51 2f3hA1 VAL 287 H 0.16 0.39 -0.24 -0.55 8.24 8.00 2f3hA1 VAL 287 HA 0.07 0.04 0.26 -0.75 4.13 3.75 2f3hA1 VAL 287 HB 0.11 0.03 0.08 -0.04 2.12 2.30 2f3hA1 VAL 287 HG13 0.12 -0.01 -0.26 -0.04 0.97 0.78 2f3hA1 VAL 287 HG23 0.08 0.03 -0.09 -0.04 0.95 0.93 2f3hA1 MET 288 H 0.04 0.58 -0.28 -0.55 8.47 8.26 2f3hA1 MET 288 HA 0.01 0.01 0.25 -0.75 4.52 4.04 2f3hA1 MET 288 HB2 0.03 0.12 0.00 -0.04 2.15 2.26 2f3hA1 MET 288 HB3 0.02 -0.09 -0.24 -0.04 2.03 1.68 2f3hA1 MET 288 HG2 0.03 0.06 -0.06 -0.04 2.63 2.62 2f3hA1 MET 288 HG3 0.05 -0.09 -0.10 -0.04 2.56 2.38 2f3hA1 MET 288 HE3 0.01 -0.01 -0.17 -0.04 2.10 1.89 2f3hA1 GLU 289 H -0.06 0.52 -0.29 -0.55 8.60 8.23 2f3hA1 GLU 289 HA -0.04 0.23 0.55 -0.75 4.29 4.28 2f3hA1 GLU 289 HB2 -0.13 0.09 0.09 -0.04 2.09 2.09 2f3hA1 GLU 289 HB3 -0.09 -0.01 0.01 -0.04 1.99 1.85 2f3hA1 GLU 289 HG2 -0.02 0.10 0.04 -0.04 2.34 2.42 2f3hA1 GLU 289 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.30 2f3hA1 LYS 290 H -0.18 0.54 -0.16 -0.55 8.42 8.07 2f3hA1 LYS 290 HA -0.13 0.09 0.50 -0.75 4.32 4.03 2f3hA1 LYS 290 HB2 -0.14 0.07 0.03 -0.04 1.87 1.79 2f3hA1 LYS 290 HB3 -0.08 -0.09 -0.06 -0.04 1.79 1.52 2f3hA1 LYS 290 HG2 -0.78 0.05 -0.08 -0.04 1.46 0.61 2f3hA1 LYS 290 HG3 -0.41 -0.09 -0.21 -0.04 1.46 0.72 2f3hA1 LYS 290 HD2 -0.10 0.06 -0.04 -0.04 1.69 1.56 2f3hA1 LYS 290 HD3 -0.20 -0.01 -0.06 -0.04 1.68 1.37 2f3hA1 LYS 290 HE2 -0.42 -0.03 -0.12 -0.04 2.99 2.38 2f3hA1 LYS 290 HE3 -0.03 -0.11 -0.47 -0.04 2.99 2.33 2f3hA1 ALA 291 H -0.04 0.22 -0.45 -0.55 8.40 7.59 2f3hA1 ALA 291 HA -0.01 0.35 0.86 -0.75 4.34 4.78 2f3hA1 ALA 291 HB3 -0.00 -0.07 -0.02 -0.04 1.41 1.28 2f3hA1 GLY 292 H -0.03 0.29 -0.44 -0.55 8.43 7.70 2f3hA1 GLY 292 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 2f3hA1 GLY 292 HA3 -0.00 0.08 0.58 -0.51 4.01 4.15 2f3hA1 GLY 293 H -0.01 0.68 0.15 -0.55 8.43 8.70 2f3hA1 GLY 293 HA2 0.02 0.16 0.85 -0.51 4.01 4.52 2f3hA1 GLY 293 HA3 0.02 -0.07 0.25 -0.51 4.01 3.69 2f3hA1 LEU 294 H 0.03 0.46 0.21 -0.55 8.37 8.52 2f3hA1 LEU 294 HA 0.01 0.21 0.88 -0.75 4.35 4.70 2f3hA1 LEU 294 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.56 2f3hA1 LEU 294 HB3 0.01 -0.09 -0.04 -0.04 1.64 1.48 2f3hA1 LEU 294 HG 0.01 0.03 -0.33 -0.04 1.64 1.32 2f3hA1 LEU 294 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.87 2f3hA1 LEU 294 HD23 0.00 0.05 -0.03 -0.04 0.89 0.87 2f3hA1 ALA 295 H 0.01 0.22 0.11 -0.55 8.40 8.19 2f3hA1 ALA 295 HA 0.03 0.45 1.01 -0.75 4.34 5.08 2f3hA1 ALA 295 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 2f3hA1 THR 296 H -0.00 0.70 0.35 -0.55 8.28 8.78 2f3hA1 THR 296 HA -0.03 0.18 1.13 -0.75 4.39 4.92 2f3hA1 THR 296 HB -0.03 0.07 -0.20 -0.04 4.32 4.11 2f3hA1 THR 296 HG23 -0.06 0.03 -0.13 -0.04 1.22 1.02 2f3hA1 THR 297 H -0.07 0.67 0.31 -0.55 8.28 8.65 2f3hA1 THR 297 HA -0.06 0.31 0.33 -0.75 4.39 4.22 2f3hA1 THR 297 HB -0.07 0.06 0.14 -0.04 4.32 4.42 2f3hA1 THR 297 HG23 -0.04 0.09 -0.02 -0.04 1.22 1.20 2f3hA1 GLY 298 H -0.15 -0.01 -0.51 -0.55 8.43 7.21 2f3hA1 GLY 298 HA2 -0.37 0.02 0.14 -0.51 4.01 3.28 2f3hA1 GLY 298 HA3 -0.71 0.18 0.58 -0.51 4.01 3.56 2f3hA1 LYS 299 H -0.18 -0.29 -0.21 -0.55 8.42 7.18 2f3hA1 LYS 299 HA -0.15 0.23 0.66 -0.75 4.32 4.30 2f3hA1 LYS 299 HB2 -0.11 -0.03 -0.13 -0.04 1.87 1.55 2f3hA1 LYS 299 HB3 -0.08 0.05 -0.00 -0.04 1.79 1.72 2f3hA1 LYS 299 HG2 -0.19 0.15 -0.16 -0.04 1.46 1.22 2f3hA1 LYS 299 HG3 -0.29 -0.06 -0.60 -0.04 1.46 0.46 2f3hA1 LYS 299 HD2 -0.06 -0.03 -0.10 -0.04 1.69 1.46 2f3hA1 LYS 299 HD3 -0.04 0.04 -0.06 -0.04 1.68 1.57 2f3hA1 LYS 299 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2f3hA1 LYS 299 HE3 0.02 0.04 -0.07 -0.04 2.99 2.94 2f3hA1 GLU 300 H -0.09 -0.17 0.18 -0.55 8.60 7.97 2f3hA1 GLU 300 HA -0.04 0.23 0.63 -0.75 4.29 4.36 2f3hA1 GLU 300 HB2 -0.03 0.04 -0.15 -0.04 2.09 1.91 2f3hA1 GLU 300 HB3 -0.02 0.06 0.08 -0.04 1.99 2.07 2f3hA1 GLU 300 HG2 -0.03 0.09 -0.15 -0.04 2.34 2.21 2f3hA1 GLU 300 HG3 -0.05 -0.01 -1.14 -0.04 2.34 1.10 2f3hA1 ALA 301 H -0.02 0.22 0.13 -0.55 8.40 8.18 2f3hA1 ALA 301 HA -0.01 0.17 0.66 -0.75 4.34 4.40 2f3hA1 ALA 301 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2f3hA1 VAL 302 H 0.00 0.56 0.30 -0.55 8.24 8.55 2f3hA1 VAL 302 HA -0.00 0.09 0.30 -0.75 4.13 3.76 2f3hA1 VAL 302 HB 0.03 -0.02 0.05 -0.04 2.12 2.14 2f3hA1 VAL 302 HG13 0.02 0.02 -0.31 -0.04 0.97 0.67 2f3hA1 VAL 302 HG23 0.01 0.05 -0.31 -0.04 0.95 0.67 2f3hA1 LEU 303 H 0.03 0.14 -0.14 -0.55 8.37 7.86 2f3hA1 LEU 303 HA 0.07 0.04 0.35 -0.75 4.35 4.06 2f3hA1 LEU 303 HB2 0.05 0.03 -0.09 -0.04 1.64 1.60 2f3hA1 LEU 303 HB3 0.10 0.02 -0.21 -0.04 1.64 1.51 2f3hA1 LEU 303 HG 0.07 -0.12 -0.10 -0.04 1.64 1.45 2f3hA1 LEU 303 HD13 0.07 0.04 -0.21 -0.04 0.93 0.79 2f3hA1 LEU 303 HD23 0.15 0.07 -0.15 -0.04 0.89 0.92 2f3hA1 ASP 304 H 0.02 0.28 -0.67 -0.55 8.40 7.48 2f3hA1 ASP 304 HA 0.02 0.15 0.65 -0.75 4.63 4.70 2f3hA1 ASP 304 HB2 0.00 0.06 0.05 -0.04 2.71 2.78 2f3hA1 ASP 304 HB3 0.01 0.01 0.08 -0.04 2.70 2.75 2f3hA1 ILE 305 H 0.01 0.32 -0.21 -0.55 8.25 7.82 2f3hA1 ILE 305 HA -0.01 0.01 0.42 -0.75 4.18 3.85 2f3hA1 ILE 305 HB -0.00 0.05 0.05 -0.04 1.89 1.95 2f3hA1 ILE 305 HG12 -0.02 -0.04 -0.03 -0.04 1.49 1.37 2f3hA1 ILE 305 HG13 -0.01 0.09 0.03 -0.04 1.21 1.29 2f3hA1 ILE 305 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.61 2f3hA1 ILE 305 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 2f3hA1 VAL 306 H -0.01 0.10 0.13 -0.55 8.24 7.91 2f3hA1 VAL 306 HA -0.02 0.20 0.67 -0.75 4.13 4.23 2f3hA1 VAL 306 HB -0.02 -0.08 0.15 -0.04 2.12 2.14 2f3hA1 VAL 306 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 2f3hA1 VAL 306 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94 2f3hA1 PRO 307 HA -0.03 -0.09 0.43 -0.51 4.44 4.24 2f3hA1 PRO 307 HB2 -0.06 0.08 0.04 -0.04 2.28 2.30 2f3hA1 PRO 307 HB3 -0.05 -0.09 -0.06 -0.04 2.02 1.78 2f3hA1 PRO 307 HG2 -0.06 0.22 -0.36 -0.04 2.03 1.78 2f3hA1 PRO 307 HG3 -0.02 -0.08 -0.14 -0.04 2.03 1.74 2f3hA1 PRO 307 HD2 -0.05 0.35 0.11 -0.04 3.68 4.05 2f3hA1 PRO 307 HD3 -0.03 0.42 0.28 -0.04 3.65 4.28 2f3hA1 THR 308 H -0.03 0.03 0.23 -0.55 8.28 7.95 2f3hA1 THR 308 HA -0.03 0.26 0.91 -0.75 4.39 4.78 2f3hA1 THR 308 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 2f3hA1 THR 308 HG23 -0.02 0.07 -0.08 -0.04 1.22 1.15 2f3hA1 ASP 309 H -0.03 0.08 0.12 -0.55 8.40 8.03 2f3hA1 ASP 309 HA -0.04 0.19 0.74 -0.75 4.63 4.77 2f3hA1 ASP 309 HB2 -0.01 0.13 -0.11 -0.04 2.71 2.68 2f3hA1 ASP 309 HB3 -0.01 -0.06 0.10 -0.04 2.70 2.69 2f3hA1 ILE 310 H -0.09 0.22 0.06 -0.55 8.25 7.89 2f3hA1 ILE 310 HA -0.09 0.12 0.27 -0.75 4.18 3.72 2f3hA1 ILE 310 HB -0.21 0.01 0.03 -0.04 1.89 1.68 2f3hA1 ILE 310 HG12 -0.21 -0.05 0.06 -0.04 1.49 1.25 2f3hA1 ILE 310 HG13 -0.88 0.06 -0.25 -0.04 1.21 0.10 2f3hA1 ILE 310 HG23 -0.09 0.01 -0.02 -0.04 0.93 0.79 2f3hA1 ILE 310 HD13 -0.25 0.05 -0.11 -0.04 0.88 0.54 2f3hA1 HIS 311 H -0.03 0.04 -0.44 -0.55 8.41 7.43 2f3hA1 HIS 311 HA 0.04 0.18 0.95 -0.75 4.63 5.05 2f3hA1 HIS 311 HB2 0.03 -0.01 0.02 -0.04 3.26 3.26 2f3hA1 HIS 311 HB3 0.06 0.01 0.15 -0.04 3.20 3.38 2f3hA1 HIS 311 HD2 0.03 0.01 0.00 -0.04 6.97 6.97 2f3hA1 HIS 311 HE1 -0.04 0.19 -0.04 -0.04 7.75 7.81 2f3hA1 GLN 312 H -0.02 0.49 -0.15 -0.55 8.47 8.24 2f3hA1 GLN 312 HA 0.00 0.03 0.42 -0.75 4.36 4.05 2f3hA1 GLN 312 HB2 -0.02 -0.11 0.21 -0.04 2.15 2.19 2f3hA1 GLN 312 HB3 -0.04 0.07 0.20 -0.04 2.02 2.21 2f3hA1 GLN 312 HG2 -0.04 0.04 -0.27 -0.04 2.40 2.09 2f3hA1 GLN 312 HG3 -0.02 0.05 0.12 -0.04 2.39 2.49 2f3hA1 GLN 312 HE21 -0.02 0.05 0.01 -0.04 6.97 6.97 2f3hA1 GLN 312 HE22 -0.03 0.15 0.02 -0.04 7.69 7.79 2f3hA1 ARG 313 H -0.02 0.08 0.19 -0.55 8.46 8.16 2f3hA1 ARG 313 HA -0.07 0.17 0.78 -0.75 4.34 4.47 2f3hA1 ARG 313 HB2 -0.03 -0.10 -0.05 -0.04 1.90 1.69 2f3hA1 ARG 313 HB3 -0.06 0.11 -0.24 -0.04 1.80 1.57 2f3hA1 ARG 313 HG2 -0.05 0.03 -0.25 -0.04 1.67 1.36 2f3hA1 ARG 313 HG3 -0.02 -0.10 -0.06 -0.04 1.67 1.45 2f3hA1 ARG 313 HD2 -0.02 -0.10 -0.04 -0.04 3.22 3.02 2f3hA1 ARG 313 HD3 -0.05 0.10 0.12 -0.04 3.22 3.35 2f3hA1 ALA 314 H -0.07 0.41 0.11 -0.55 8.40 8.31 2f3hA1 ALA 314 HA -0.03 0.13 0.55 -0.75 4.34 4.24 2f3hA1 ALA 314 HB3 -0.04 -0.01 -0.14 -0.04 1.41 1.19 2f3hA1 PRO 315 HA 0.01 0.07 0.50 -0.51 4.44 4.51 2f3hA1 PRO 315 HB2 -0.04 0.04 0.13 -0.04 2.28 2.36 2f3hA1 PRO 315 HB3 -0.00 -0.11 0.12 -0.04 2.02 1.99 2f3hA1 PRO 315 HG2 -0.02 0.08 0.08 -0.04 2.03 2.12 2f3hA1 PRO 315 HG3 -0.00 -0.02 -0.13 -0.04 2.03 1.84 2f3hA1 PRO 315 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 2f3hA1 PRO 315 HD3 -0.02 0.24 0.13 -0.04 3.65 3.95 2f3hA1 ILE 316 H 0.03 0.39 0.15 -0.55 8.25 8.26 2f3hA1 ILE 316 HA 0.01 0.17 0.69 -0.75 4.18 4.30 2f3hA1 ILE 316 HB 0.04 0.11 -0.32 -0.04 1.89 1.68 2f3hA1 ILE 316 HG12 0.04 0.03 -0.08 -0.04 1.49 1.44 2f3hA1 ILE 316 HG13 0.08 -0.06 -0.13 -0.04 1.21 1.06 2f3hA1 ILE 316 HG23 0.19 -0.01 -0.10 -0.04 0.93 0.97 2f3hA1 ILE 316 HD13 0.14 -0.01 -0.26 -0.04 0.88 0.70 2f3hA1 ILE 317 H 0.01 0.41 0.22 -0.55 8.25 8.34 2f3hA1 ILE 317 HA -0.03 0.30 0.95 -0.75 4.18 4.65 2f3hA1 ILE 317 HB -0.04 -0.02 0.08 -0.04 1.89 1.87 2f3hA1 ILE 317 HG12 -0.09 0.00 -0.02 -0.04 1.49 1.34 2f3hA1 ILE 317 HG13 -0.05 -0.08 -0.66 -0.04 1.21 0.38 2f3hA1 ILE 317 HG23 -0.06 0.00 -0.14 -0.04 0.93 0.69 2f3hA1 ILE 317 HD13 -0.02 -0.02 -0.20 -0.04 0.88 0.61 2f3hA1 LEU 318 H 0.14 0.57 0.36 -0.55 8.37 8.89 2f3hA1 LEU 318 HA 0.06 0.39 0.93 -0.75 4.35 4.98 2f3hA1 LEU 318 HB2 0.09 0.05 0.10 -0.04 1.64 1.83 2f3hA1 LEU 318 HB3 0.10 -0.07 -0.08 -0.04 1.64 1.56 2f3hA1 LEU 318 HG 0.45 -0.03 -0.11 -0.04 1.64 1.90 2f3hA1 LEU 318 HD13 0.12 -0.02 -0.27 -0.04 0.93 0.73 2f3hA1 LEU 318 HD23 0.09 -0.00 -0.22 -0.04 0.89 0.72 2f3hA1 GLY 319 H 0.06 0.39 0.29 -0.55 8.43 8.63 2f3hA1 GLY 319 HA2 0.07 0.01 0.21 -0.51 4.01 3.79 2f3hA1 GLY 319 HA3 0.10 0.22 0.97 -0.51 4.01 4.79 2f3hA1 SER 320 H 0.08 0.36 0.26 -0.55 8.46 8.62 2f3hA1 SER 320 HA 0.05 0.30 0.38 -0.75 4.49 4.46 2f3hA1 SER 320 HB2 0.10 -0.17 0.18 -0.04 3.95 4.03 2f3hA1 SER 320 HB3 0.07 0.22 -0.26 -0.04 3.93 3.92 2f3hA1 PRO 321 HA 0.03 -0.02 0.51 -0.51 4.44 4.45 2f3hA1 PRO 321 HB2 0.02 -0.03 0.06 -0.04 2.28 2.29 2f3hA1 PRO 321 HB3 0.02 0.15 0.16 -0.04 2.02 2.31 2f3hA1 PRO 321 HG2 0.03 -0.02 0.30 -0.04 2.03 2.30 2f3hA1 PRO 321 HG3 0.02 0.16 0.17 -0.04 2.03 2.33 2f3hA1 PRO 321 HD2 0.04 0.23 0.30 -0.04 3.68 4.21 2f3hA1 PRO 321 HD3 0.03 0.27 0.21 -0.04 3.65 4.12 2f3hA1 GLU 322 H 0.06 0.71 0.11 -0.55 8.60 8.92 2f3hA1 GLU 322 HA 0.05 0.10 0.61 -0.75 4.29 4.29 2f3hA1 GLU 322 HB2 0.07 0.11 0.15 -0.04 2.09 2.37 2f3hA1 GLU 322 HB3 0.07 -0.01 -0.04 -0.04 1.99 1.97 2f3hA1 GLU 322 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.33 2f3hA1 GLU 322 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 2f3hA1 ASP 323 H 0.10 0.15 -0.11 -0.55 8.40 8.00 2f3hA1 ASP 323 HA 0.18 0.08 0.31 -0.75 4.63 4.45 2f3hA1 ASP 323 HB2 0.14 0.19 -0.00 -0.04 2.71 2.99 2f3hA1 ASP 323 HB3 0.23 -0.01 -0.14 -0.04 2.70 2.74 2f3hA1 VAL 324 H 0.05 0.48 -0.35 -0.55 8.24 7.87 2f3hA1 VAL 324 HA -0.05 0.02 0.35 -0.75 4.13 3.70 2f3hA1 VAL 324 HB 0.02 0.11 0.02 -0.04 2.12 2.23 2f3hA1 VAL 324 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.61 2f3hA1 VAL 324 HG23 0.03 0.05 -0.25 -0.04 0.95 0.73 2f3hA1 THR 325 H 0.03 0.52 -0.13 -0.55 8.28 8.15 2f3hA1 THR 325 HA 0.02 -0.06 0.25 -0.75 4.39 3.84 2f3hA1 THR 325 HB 0.04 0.07 0.15 -0.04 4.32 4.53 2f3hA1 THR 325 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.12 2f3hA1 GLU 326 H 0.05 0.44 -0.70 -0.55 8.60 7.85 2f3hA1 GLU 326 HA 0.06 0.03 0.44 -0.75 4.29 4.06 2f3hA1 GLU 326 HB2 0.09 0.09 0.05 -0.04 2.09 2.28 2f3hA1 GLU 326 HB3 0.17 0.13 0.07 -0.04 1.99 2.32 2f3hA1 GLU 326 HG2 0.14 -0.05 -0.15 -0.04 2.34 2.24 2f3hA1 GLU 326 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 2f3hA1 LEU 327 H -0.04 0.45 -0.04 -0.55 8.37 8.20 2f3hA1 LEU 327 HA -0.06 -0.00 0.39 -0.75 4.35 3.92 2f3hA1 LEU 327 HB2 -0.60 0.06 0.12 -0.04 1.64 1.18 2f3hA1 LEU 327 HB3 -0.13 0.08 0.15 -0.04 1.64 1.70 2f3hA1 LEU 327 HG 0.14 -0.03 -0.25 -0.04 1.64 1.46 2f3hA1 LEU 327 HD13 -0.45 -0.02 -0.08 -0.04 0.93 0.34 2f3hA1 LEU 327 HD23 -0.22 -0.02 -0.10 -0.04 0.89 0.52 2f3hA1 LEU 328 H 0.02 0.56 -0.15 -0.55 8.37 8.27 2f3hA1 LEU 328 HA 0.15 0.03 0.33 -0.75 4.35 4.11 2f3hA1 LEU 328 HB2 0.03 0.14 -0.03 -0.04 1.64 1.74 2f3hA1 LEU 328 HB3 0.02 0.01 -0.08 -0.04 1.64 1.55 2f3hA1 LEU 328 HG -0.01 -0.01 -0.16 -0.04 1.64 1.42 2f3hA1 LEU 328 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.68 2f3hA1 LEU 328 HD23 -0.07 -0.00 -0.21 -0.04 0.89 0.56 2f3hA1 GLU 329 H 0.06 0.40 -0.57 -0.55 8.60 7.95 2f3hA1 GLU 329 HA 0.06 0.02 0.56 -0.75 4.29 4.17 2f3hA1 GLU 329 HB2 0.04 0.21 0.15 -0.04 2.09 2.46 2f3hA1 GLU 329 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 2f3hA1 GLU 329 HG2 0.03 -0.06 0.01 -0.04 2.34 2.27 2f3hA1 GLU 329 HG3 0.03 0.03 0.00 -0.04 2.34 2.37 2f3hA1 ILE 330 H 0.06 0.42 -0.10 -0.55 8.25 8.08 2f3hA1 ILE 330 HA 0.06 0.07 0.51 -0.75 4.18 4.07 2f3hA1 ILE 330 HB -0.03 0.09 0.16 -0.04 1.89 2.07 2f3hA1 ILE 330 HG12 0.05 -0.01 0.00 -0.04 1.49 1.49 2f3hA1 ILE 330 HG13 0.07 0.23 0.05 -0.04 1.21 1.52 2f3hA1 ILE 330 HG23 0.05 -0.03 0.03 -0.04 0.93 0.95 2f3hA1 ILE 330 HD13 0.12 -0.03 -0.08 -0.04 0.88 0.85 2f3hA1 TYR 331 H 0.15 0.41 -0.29 -0.55 8.29 8.00 2f3hA1 TYR 331 HA 0.05 -0.07 0.38 -0.75 4.56 4.16 2f3hA1 TYR 331 HB2 -0.01 0.07 0.21 -0.04 3.06 3.29 2f3hA1 TYR 331 HB3 0.00 0.08 -0.00 -0.04 2.98 3.02 2f3hA1 TYR 331 HD2 -0.04 0.04 -0.13 -0.04 7.15 6.99 2f3hA1 TYR 331 HE2 -0.08 -0.04 -0.06 -0.04 6.85 6.63 2f3hA1 GLN 332 H 0.14 0.52 0.01 -0.55 8.47 8.60 2f3hA1 GLN 332 HA 0.09 0.09 0.41 -0.75 4.36 4.18 2f3hA1 GLN 332 HB2 0.04 -0.02 0.02 -0.04 2.15 2.14 2f3hA1 GLN 332 HB3 0.05 0.00 0.11 -0.04 2.02 2.15 2f3hA1 GLN 332 HG2 0.07 0.05 0.29 -0.04 2.40 2.76 2f3hA1 GLN 332 HG3 0.04 0.07 0.06 -0.04 2.39 2.51 2f3hA1 GLN 332 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 2f3hA1 GLN 332 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 2f3hA1 LYS 333 H 0.06 0.43 -0.37 -0.55 8.42 7.98 2f3hA1 LYS 333 HA -0.03 -0.01 0.34 -0.75 4.32 3.86 2f3hA1 LYS 333 HB2 -0.02 0.03 0.15 -0.04 1.87 1.99 2f3hA1 LYS 333 HB3 -0.01 0.18 0.14 -0.04 1.79 2.06 2f3hA1 LYS 333 HG2 -0.34 0.00 -0.27 -0.04 1.46 0.82 2f3hA1 LYS 333 HG3 -0.11 -0.05 0.03 -0.04 1.46 1.28 2f3hA1 LYS 333 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.59 2f3hA1 LYS 333 HD3 -0.10 0.00 0.01 -0.04 1.68 1.55 2f3hA1 LYS 333 HE2 -0.22 -0.01 -0.04 -0.04 2.99 2.68 2f3hA1 LYS 333 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 2f3hA1 HIS 334 H 0.14 0.38 -0.45 -0.55 8.41 7.94 2f3hA1 HIS 334 HA -0.01 0.07 0.59 -0.75 4.63 4.52 2f3hA1 HIS 334 HB2 -0.03 0.12 0.10 -0.04 3.26 3.41 2f3hA1 HIS 334 HB3 -0.01 -0.11 0.13 -0.04 3.20 3.16 2f3hA1 HIS 334 HD2 -0.09 0.58 0.05 -0.04 6.97 7.46 2f3hA1 HIS 334 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.62 2f3hA1 ALA 335 H 0.07 0.63 -0.57 -0.55 8.40 7.99 2f3hA1 ALA 335 HA 0.05 0.06 0.22 -0.75 4.34 3.92 2f3hA1 ALA 335 HB3 0.03 0.04 -0.04 -0.04 1.41 1.40