============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 10 1.000 9.187 60.480 32.874 -99.200 -91.000 PHE 13 1.000 19.291 60.900 26.810 -99.200 -91.000 PHE 22 1.000 7.915 38.146 26.568 -99.200 -91.000 TYR 26 0.840 16.240 51.567 23.505 -99.200 -91.000 TRP 39 1.040 12.021 54.887 26.384 -99.200 -91.000 TRP6 39 1.020 11.018 57.020 26.155 -99.200 -91.000 PHE 55 1.000 3.429 44.704 31.387 -99.200 -91.000 HIS 66 0.900 10.140 49.776 51.481 -99.200 -91.000 PHE 72 1.000 5.919 51.465 36.301 -99.200 -91.000 TYR 73 0.840 10.716 57.881 38.485 -99.200 -91.000 TRP 76 1.040 4.621 56.878 26.599 -99.200 -91.000 TRP6 76 1.020 6.195 57.324 28.295 -99.200 -91.000 TYR 100 0.840 28.180 42.044 45.582 -99.200 -91.000 PHE 104 1.000 32.372 43.030 43.408 -99.200 -91.000 TRP 114 1.040 23.018 44.545 49.948 -99.200 -91.000 TRP6 114 1.020 24.631 44.127 48.257 -99.200 -91.000 PHE 124 1.000 5.742 49.610 49.933 -99.200 -91.000 HIS 126 0.900 4.615 39.468 50.284 -99.200 -91.000 HIS 134 0.900 9.091 40.765 41.841 -99.200 -91.000 PHE 143 1.000 17.329 46.064 38.733 -99.200 -91.000 PHE 166 1.000 2.148 31.468 27.915 -99.200 -91.000 PHE 176 1.000 15.258 28.235 40.803 -99.200 -91.000 TYR 180 0.840 6.966 24.391 37.877 -99.200 -91.000 TYR 184 0.840 0.185 34.813 42.120 -99.200 -91.000 TYR 191 0.840 10.476 27.667 45.666 -99.200 -91.000 PHE 193 1.000 14.719 36.018 51.778 -99.200 -91.000 TYR 202 0.840 18.835 29.802 38.110 -99.200 -91.000 TYR 204 0.840 16.142 22.429 41.635 -99.200 -91.000 TYR 214 0.840 6.063 19.886 36.932 -99.200 -91.000 PHE 226 1.000 19.147 22.715 51.785 -99.200 -91.000 TYR 250 0.840 11.683 30.403 58.693 -99.200 -91.000 HIS 258 0.900 16.454 32.933 61.878 -99.200 -91.000 PHE 260 1.000 21.715 35.526 58.686 -99.200 -91.000 PHE 261 1.000 17.474 37.809 57.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fpqA1 LYS 22 HA 0.04 -0.07 0.19 -0.75 4.32 3.73 3fpqA1 LYS 22 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 3fpqA1 LYS 22 HB3 0.05 -0.04 0.04 -0.04 1.79 1.81 3fpqA1 LYS 22 HG2 0.13 0.01 -0.18 -0.04 1.46 1.37 3fpqA1 LYS 22 HG3 0.02 -0.04 -0.09 -0.04 1.46 1.30 3fpqA1 LYS 22 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 3fpqA1 LYS 22 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.56 3fpqA1 LYS 22 HE2 -0.19 0.01 -0.03 -0.04 2.99 2.74 3fpqA1 LYS 22 HE3 -0.38 0.01 -0.07 -0.04 2.99 2.51 3fpqA1 ALA 23 H 0.06 0.12 0.09 -0.55 8.40 8.12 3fpqA1 ALA 23 HA -0.03 0.28 0.97 -0.75 4.34 4.80 3fpqA1 ALA 23 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 3fpqA1 VAL 24 H -0.24 0.73 0.23 -0.55 8.24 8.41 3fpqA1 VAL 24 HA -0.10 0.22 0.91 -0.75 4.13 4.41 3fpqA1 VAL 24 HB -0.16 -0.05 0.09 -0.04 2.12 1.97 3fpqA1 VAL 24 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.67 3fpqA1 VAL 24 HG23 -0.27 -0.00 -0.30 -0.04 0.95 0.34 3fpqA1 GLY 25 H -0.25 0.28 -0.06 -0.55 8.43 7.86 3fpqA1 GLY 25 HA2 -0.05 0.14 0.22 -0.51 4.01 3.81 3fpqA1 GLY 25 HA3 -0.25 0.09 0.25 -0.51 4.01 3.59 3fpqA1 SER 27 HA -0.74 -0.01 0.20 -0.75 4.49 3.19 3fpqA1 SER 27 HB2 -1.00 -0.03 0.05 -0.04 3.95 2.93 3fpqA1 SER 27 HB3 -0.91 0.08 0.02 -0.04 3.93 3.08 3fpqA1 ASN 28 H -0.63 0.14 0.11 -0.55 8.53 7.60 3fpqA1 ASN 28 HA -0.13 0.11 0.39 -0.75 4.76 4.38 3fpqA1 ASN 28 HB2 -0.20 0.02 0.16 -0.04 2.88 2.82 3fpqA1 ASN 28 HB3 -0.21 -0.01 0.09 -0.04 2.79 2.61 3fpqA1 ASN 28 HD21 -0.05 -0.00 -0.01 -0.04 7.03 6.93 3fpqA1 ASN 28 HD22 -0.09 -0.01 -0.05 -0.04 7.74 7.56 3fpqA1 ASP 29 H -0.26 0.00 -0.32 -0.55 8.40 7.27 3fpqA1 ASP 29 HA -0.11 0.21 0.57 -0.75 4.63 4.55 3fpqA1 ASP 29 HB2 -0.11 0.05 0.14 -0.04 2.71 2.75 3fpqA1 ASP 29 HB3 -0.12 0.02 0.03 -0.04 2.70 2.59 3fpqA1 GLY 30 H -0.13 0.57 -0.44 -0.55 8.43 7.88 3fpqA1 GLY 30 HA2 -0.06 0.14 0.22 -0.51 4.01 3.79 3fpqA1 GLY 30 HA3 -0.08 0.07 0.38 -0.51 4.01 3.87 3fpqA1 ARG 31 H -0.22 -0.06 -0.51 -0.55 8.46 7.13 3fpqA1 ARG 31 HA -0.28 0.07 0.30 -0.75 4.34 3.67 3fpqA1 ARG 31 HB2 -0.35 0.07 0.02 -0.04 1.90 1.60 3fpqA1 ARG 31 HB3 -0.59 -0.04 0.05 -0.04 1.80 1.18 3fpqA1 ARG 31 HG2 -2.12 0.02 -0.21 -0.04 1.67 -0.67 3fpqA1 ARG 31 HG3 -0.60 -0.20 0.07 -0.04 1.67 0.89 3fpqA1 ARG 31 HD2 -0.30 0.04 -0.01 -0.04 3.22 2.91 3fpqA1 ARG 31 HD3 -0.46 0.05 -0.04 -0.04 3.22 2.73 3fpqA1 PHE 32 H -0.07 0.08 -0.04 -0.55 8.34 7.76 3fpqA1 PHE 32 HA 0.07 0.37 1.07 -0.75 4.62 5.37 3fpqA1 PHE 32 HB2 0.28 -0.01 -0.03 -0.04 3.15 3.35 3fpqA1 PHE 32 HB3 0.34 0.03 -0.11 -0.04 3.06 3.29 3fpqA1 PHE 32 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.11 3fpqA1 PHE 32 HE2 -0.12 0.03 -0.11 -0.04 7.38 7.13 3fpqA1 PHE 32 HZ -0.03 0.09 -0.11 -0.04 7.32 7.23 3fpqA1 LEU 33 H 0.15 0.43 0.37 -0.55 8.37 8.78 3fpqA1 LEU 33 HA 0.02 0.33 1.14 -0.75 4.35 5.08 3fpqA1 LEU 33 HB2 -0.39 -0.10 -0.02 -0.04 1.64 1.08 3fpqA1 LEU 33 HB3 -0.22 0.05 0.10 -0.04 1.64 1.54 3fpqA1 LEU 33 HG -0.02 -0.00 -0.12 -0.04 1.64 1.46 3fpqA1 LEU 33 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 3fpqA1 LEU 33 HD23 -0.02 0.06 -0.22 -0.04 0.89 0.67 3fpqA1 LYS 34 H -0.64 0.51 0.19 -0.55 8.42 7.93 3fpqA1 LYS 34 HA -0.82 0.18 0.89 -0.75 4.32 3.82 3fpqA1 LYS 34 HB2 -3.69 -0.01 -0.11 -0.04 1.87 -1.98 3fpqA1 LYS 34 HB3 -1.18 -0.12 -0.02 -0.04 1.79 0.43 3fpqA1 LYS 34 HG2 -0.77 0.00 -0.47 -0.04 1.46 0.18 3fpqA1 LYS 34 HG3 -1.26 0.07 -0.06 -0.04 1.46 0.17 3fpqA1 LYS 34 HD2 -1.18 -0.04 -0.18 -0.04 1.69 0.25 3fpqA1 LYS 34 HD3 -0.69 0.03 -0.32 -0.04 1.68 0.67 3fpqA1 LYS 34 HE2 -0.91 0.00 -0.20 -0.04 2.99 1.85 3fpqA1 LYS 34 HE3 -1.62 0.01 -0.13 -0.04 2.99 1.21 3fpqA1 PHE 35 H -0.33 0.69 0.36 -0.55 8.34 8.50 3fpqA1 PHE 35 HA -0.14 0.33 0.96 -0.75 4.62 5.02 3fpqA1 PHE 35 HB2 -0.02 0.00 0.06 -0.04 3.15 3.15 3fpqA1 PHE 35 HB3 -0.04 -0.00 0.05 -0.04 3.06 3.02 3fpqA1 PHE 35 HD2 -0.02 0.16 -0.26 -0.04 7.28 7.12 3fpqA1 PHE 35 HE2 0.00 0.03 -0.29 -0.04 7.38 7.08 3fpqA1 PHE 35 HZ 0.01 -0.01 -0.19 -0.04 7.32 7.09 3fpqA1 ASP 36 H 0.07 0.30 0.06 -0.55 8.40 8.29 3fpqA1 ASP 36 HA -0.01 0.12 0.62 -0.75 4.63 4.61 3fpqA1 ASP 36 HB2 -0.03 0.03 0.06 -0.04 2.71 2.72 3fpqA1 ASP 36 HB3 0.02 0.02 0.20 -0.04 2.70 2.90 3fpqA1 ILE 37 H 0.21 0.49 -0.53 -0.55 8.25 7.88 3fpqA1 ILE 37 HA 0.08 0.17 0.85 -0.75 4.18 4.54 3fpqA1 ILE 37 HB 0.15 -0.09 0.16 -0.04 1.89 2.07 3fpqA1 ILE 37 HG12 0.02 0.06 -0.06 -0.04 1.49 1.47 3fpqA1 ILE 37 HG13 0.07 -0.11 -0.52 -0.04 1.21 0.61 3fpqA1 ILE 37 HG23 0.05 0.01 -0.10 -0.04 0.93 0.85 3fpqA1 ILE 37 HD13 -0.06 0.01 -0.05 -0.04 0.88 0.73 3fpqA1 GLU 38 H 0.06 0.17 0.06 -0.55 8.60 8.33 3fpqA1 GLU 38 HA -0.24 0.19 0.79 -0.75 4.29 4.27 3fpqA1 GLU 38 HB2 -0.15 -0.02 0.06 -0.04 2.09 1.94 3fpqA1 GLU 38 HB3 -0.04 -0.01 0.14 -0.04 1.99 2.04 3fpqA1 GLU 38 HG2 -0.11 -0.03 -0.25 -0.04 2.34 1.90 3fpqA1 GLU 38 HG3 -0.32 0.08 0.12 -0.04 2.34 2.19 3fpqA1 ILE 39 H -0.12 0.80 0.47 -0.55 8.25 8.86 3fpqA1 ILE 39 HA -0.01 0.19 0.90 -0.75 4.18 4.51 3fpqA1 ILE 39 HB 0.03 -0.01 0.07 -0.04 1.89 1.94 3fpqA1 ILE 39 HG12 0.02 0.03 -0.41 -0.04 1.49 1.09 3fpqA1 ILE 39 HG13 0.01 -0.02 -0.42 -0.04 1.21 0.74 3fpqA1 ILE 39 HG23 0.04 0.03 -0.22 -0.04 0.93 0.74 3fpqA1 ILE 39 HD13 0.06 -0.01 -0.20 -0.04 0.88 0.69 3fpqA1 GLY 40 H -0.10 0.29 0.30 -0.55 8.43 8.38 3fpqA1 GLY 40 HA2 -0.02 0.10 0.30 -0.51 4.01 3.89 3fpqA1 GLY 40 HA3 -0.00 0.06 0.44 -0.51 4.01 4.00 3fpqA1 ARG 41 H -0.02 0.35 0.20 -0.55 8.46 8.44 3fpqA1 ARG 41 HA -0.04 0.18 0.76 -0.75 4.34 4.48 3fpqA1 ARG 41 HB2 -0.06 -0.03 -0.22 -0.04 1.90 1.56 3fpqA1 ARG 41 HB3 -0.04 -0.02 -0.01 -0.04 1.80 1.69 3fpqA1 ARG 41 HG2 -0.03 0.15 0.14 -0.04 1.67 1.88 3fpqA1 ARG 41 HG3 -0.05 -0.00 0.21 -0.04 1.67 1.79 3fpqA1 ARG 41 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 3fpqA1 ARG 41 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.15 3fpqA1 GLY 42 H -0.02 0.73 0.35 -0.55 8.43 8.95 3fpqA1 GLY 42 HA2 -0.03 0.17 0.52 -0.51 4.01 4.16 3fpqA1 GLY 42 HA3 0.00 -0.01 0.39 -0.51 4.01 3.89 3fpqA1 SER 43 H -0.11 0.20 0.16 -0.55 8.46 8.17 3fpqA1 SER 43 HA -0.19 0.09 0.43 -0.75 4.49 4.07 3fpqA1 SER 43 HB2 -0.67 0.00 0.11 -0.04 3.95 3.36 3fpqA1 SER 43 HB3 -0.68 0.04 0.05 -0.04 3.93 3.30 3fpqA1 PHE 44 H 0.02 0.00 -0.20 -0.55 8.34 7.61 3fpqA1 PHE 44 HA -0.00 0.24 0.74 -0.75 4.62 4.85 3fpqA1 PHE 44 HB2 0.00 -0.00 -0.03 -0.04 3.15 3.08 3fpqA1 PHE 44 HB3 -0.01 -0.04 0.09 -0.04 3.06 3.06 3fpqA1 PHE 44 HD2 0.00 -0.01 -0.03 -0.04 7.28 7.19 3fpqA1 PHE 44 HE2 -0.01 0.11 -0.03 -0.04 7.38 7.40 3fpqA1 PHE 44 HZ -0.04 0.04 -0.02 -0.04 7.32 7.26 3fpqA1 LYS 45 H 0.04 0.23 -0.20 -0.55 8.42 7.94 3fpqA1 LYS 45 HA 0.05 0.40 1.13 -0.75 4.32 5.15 3fpqA1 LYS 45 HB2 0.03 0.05 -0.20 -0.04 1.87 1.71 3fpqA1 LYS 45 HB3 0.08 -0.03 -0.42 -0.04 1.79 1.38 3fpqA1 LYS 45 HG2 0.05 -0.17 -0.12 -0.04 1.46 1.18 3fpqA1 LYS 45 HG3 0.02 -0.01 -0.50 -0.04 1.46 0.93 3fpqA1 LYS 45 HD2 0.04 0.03 -0.25 -0.04 1.69 1.47 3fpqA1 LYS 45 HD3 0.08 0.01 -0.18 -0.04 1.68 1.54 3fpqA1 LYS 45 HE2 0.04 -0.00 -0.26 -0.04 2.99 2.73 3fpqA1 LYS 45 HE3 0.04 -0.02 -0.28 -0.04 2.99 2.69 3fpqA1 THR 46 H 0.04 0.56 0.33 -0.55 8.28 8.67 3fpqA1 THR 46 HA -0.09 0.19 0.79 -0.75 4.39 4.53 3fpqA1 THR 46 HB 0.07 -0.03 0.11 -0.04 4.32 4.42 3fpqA1 THR 46 HG23 -0.41 0.02 0.04 -0.04 1.22 0.82 3fpqA1 VAL 47 H -0.20 0.74 0.29 -0.55 8.24 8.52 3fpqA1 VAL 47 HA 0.05 0.22 1.03 -0.75 4.13 4.67 3fpqA1 VAL 47 HB -0.04 -0.09 -0.04 -0.04 2.12 1.92 3fpqA1 VAL 47 HG13 0.04 0.03 -0.19 -0.04 0.97 0.80 3fpqA1 VAL 47 HG23 0.00 0.00 -0.30 -0.04 0.95 0.61 3fpqA1 TYR 48 H 0.29 0.73 0.40 -0.55 8.29 9.15 3fpqA1 TYR 48 HA 0.05 0.23 1.09 -0.75 4.56 5.17 3fpqA1 TYR 48 HB2 -0.01 -0.03 0.11 -0.04 3.06 3.09 3fpqA1 TYR 48 HB3 -0.06 0.22 0.19 -0.04 2.98 3.29 3fpqA1 TYR 48 HD2 0.09 0.05 -0.14 -0.04 7.15 7.11 3fpqA1 TYR 48 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.72 3fpqA1 LYS 49 H 0.20 0.49 0.37 -0.55 8.42 8.93 3fpqA1 LYS 49 HA 0.17 0.14 0.83 -0.75 4.32 4.71 3fpqA1 LYS 49 HB2 0.15 0.03 0.19 -0.04 1.87 2.21 3fpqA1 LYS 49 HB3 0.33 -0.06 0.06 -0.04 1.79 2.09 3fpqA1 LYS 49 HG2 0.20 0.05 0.13 -0.04 1.46 1.80 3fpqA1 LYS 49 HG3 0.12 0.01 0.08 -0.04 1.46 1.63 3fpqA1 LYS 49 HD2 0.07 -0.02 0.01 -0.04 1.69 1.70 3fpqA1 LYS 49 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 3fpqA1 LYS 49 HE2 0.07 0.01 0.00 -0.04 2.99 3.03 3fpqA1 LYS 49 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 3fpqA1 GLY 50 H 0.20 0.58 0.42 -0.55 8.43 9.09 3fpqA1 GLY 50 HA2 -0.36 0.07 0.76 -0.51 4.01 3.97 3fpqA1 GLY 50 HA3 0.12 0.03 0.35 -0.51 4.01 4.01 3fpqA1 LEU 51 H -0.01 0.47 0.31 -0.55 8.37 8.58 3fpqA1 LEU 51 HA 0.16 0.14 0.89 -0.75 4.35 4.79 3fpqA1 LEU 51 HB2 0.35 0.04 -0.23 -0.04 1.64 1.76 3fpqA1 LEU 51 HB3 0.03 -0.04 -0.04 -0.04 1.64 1.55 3fpqA1 LEU 51 HG 0.07 -0.04 -0.71 -0.04 1.64 0.92 3fpqA1 LEU 51 HD13 0.12 0.02 -0.41 -0.04 0.93 0.62 3fpqA1 LEU 51 HD23 0.13 0.00 -0.15 -0.04 0.89 0.82 3fpqA1 ASP 52 H 0.10 0.72 0.14 -0.55 8.40 8.81 3fpqA1 ASP 52 HA -0.02 0.18 0.82 -0.75 4.63 4.85 3fpqA1 ASP 52 HB2 0.07 0.08 0.06 -0.04 2.71 2.87 3fpqA1 ASP 52 HB3 -0.02 -0.05 0.25 -0.04 2.70 2.84 3fpqA1 THR 53 H -0.14 1.03 0.33 -0.55 8.28 8.95 3fpqA1 THR 53 HA -0.02 0.05 0.40 -0.75 4.39 4.06 3fpqA1 THR 53 HB -0.05 -0.05 0.07 -0.04 4.32 4.25 3fpqA1 THR 53 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.13 3fpqA1 GLU 54 H -0.19 0.07 -0.16 -0.55 8.60 7.78 3fpqA1 GLU 54 HA -0.08 0.12 0.47 -0.75 4.29 4.04 3fpqA1 GLU 54 HB2 -0.22 -0.06 0.09 -0.04 2.09 1.86 3fpqA1 GLU 54 HB3 -0.12 0.04 -0.09 -0.04 1.99 1.78 3fpqA1 GLU 54 HG2 -0.09 0.01 -0.00 -0.04 2.34 2.22 3fpqA1 GLU 54 HG3 -0.08 0.03 0.06 -0.04 2.34 2.31 3fpqA1 THR 55 H -0.08 0.02 -0.26 -0.55 8.28 7.41 3fpqA1 THR 55 HA -0.03 0.25 0.87 -0.75 4.39 4.73 3fpqA1 THR 55 HB -0.04 -0.07 0.04 -0.04 4.32 4.21 3fpqA1 THR 55 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 3fpqA1 THR 56 H -0.02 0.54 0.10 -0.55 8.28 8.35 3fpqA1 THR 56 HA 0.02 0.02 0.30 -0.75 4.39 3.97 3fpqA1 THR 56 HB 0.01 0.10 0.30 -0.04 4.32 4.69 3fpqA1 THR 56 HG23 0.02 -0.03 0.08 -0.04 1.22 1.24 3fpqA1 VAL 57 H 0.01 -0.01 -0.24 -0.55 8.24 7.45 3fpqA1 VAL 57 HA 0.05 0.14 0.75 -0.75 4.13 4.31 3fpqA1 VAL 57 HB 0.03 0.03 0.00 -0.04 2.12 2.14 3fpqA1 VAL 57 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.86 3fpqA1 VAL 57 HG23 0.06 0.08 0.04 -0.04 0.95 1.08 3fpqA1 GLU 58 H 0.08 0.13 0.20 -0.55 8.60 8.46 3fpqA1 GLU 58 HA 0.16 0.13 0.76 -0.75 4.29 4.59 3fpqA1 GLU 58 HB2 0.09 -0.03 0.16 -0.04 2.09 2.27 3fpqA1 GLU 58 HB3 0.14 0.06 0.18 -0.04 1.99 2.33 3fpqA1 GLU 58 HG2 0.20 0.05 0.08 -0.04 2.34 2.62 3fpqA1 GLU 58 HG3 0.09 -0.01 0.11 -0.04 2.34 2.49 3fpqA1 VAL 59 H 0.16 0.45 0.04 -0.55 8.24 8.33 3fpqA1 VAL 59 HA 0.11 0.06 0.81 -0.75 4.13 4.36 3fpqA1 VAL 59 HB 0.09 0.20 0.02 -0.04 2.12 2.39 3fpqA1 VAL 59 HG13 0.09 0.00 -0.24 -0.04 0.97 0.78 3fpqA1 VAL 59 HG23 0.20 -0.05 -0.43 -0.04 0.95 0.64 3fpqA1 ALA 60 H 0.05 0.63 0.12 -0.55 8.40 8.65 3fpqA1 ALA 60 HA 0.11 0.24 0.95 -0.75 4.34 4.89 3fpqA1 ALA 60 HB3 -0.02 -0.02 -0.05 -0.04 1.41 1.28 3fpqA1 TRP 61 H 0.27 0.74 0.20 -0.55 7.97 8.63 3fpqA1 TRP 61 HA -0.12 0.15 0.74 -0.75 4.62 4.63 3fpqA1 TRP 61 HB2 -0.02 0.00 -0.21 -0.04 3.23 2.96 3fpqA1 TRP 61 HB3 0.06 0.05 -0.00 -0.04 3.23 3.29 3fpqA1 TRP 61 HD1 0.07 -0.05 -0.41 -0.04 7.22 6.80 3fpqA1 TRP 61 HE1 -0.12 -0.02 -0.22 -0.04 10.20 9.79 3fpqA1 TRP 61 HE3 0.06 0.04 -0.43 -0.04 7.59 7.22 3fpqA1 TRP 61 HZ2 0.09 -0.01 -0.15 -0.04 7.44 7.33 3fpqA1 TRP 61 HZ3 0.28 0.18 -0.80 -0.04 7.13 6.74 3fpqA1 TRP 61 HH2 0.37 0.07 -0.29 -0.04 7.19 7.30 3fpqA1 CYS 62 H -0.24 0.77 0.29 -0.55 8.50 8.77 3fpqA1 CYS 62 HA 0.10 0.18 1.01 -0.75 4.58 5.12 3fpqA1 CYS 62 HB2 -0.04 -0.02 -0.07 -0.04 2.97 2.80 3fpqA1 CYS 62 HB3 -0.15 0.01 0.15 -0.04 2.97 2.95 3fpqA1 GLU 63 H 0.15 0.77 0.34 -0.55 8.60 9.31 3fpqA1 GLU 63 HA -0.11 0.23 0.94 -0.75 4.29 4.60 3fpqA1 GLU 63 HB2 0.26 0.00 0.16 -0.04 2.09 2.47 3fpqA1 GLU 63 HB3 0.10 -0.02 -0.10 -0.04 1.99 1.93 3fpqA1 GLU 63 HG2 0.22 -0.00 -0.23 -0.04 2.34 2.29 3fpqA1 GLU 63 HG3 0.57 0.02 -0.25 -0.04 2.34 2.65 3fpqA1 LEU 64 H -0.17 0.83 0.33 -0.55 8.37 8.82 3fpqA1 LEU 64 HA -0.02 0.26 0.87 -0.75 4.35 4.70 3fpqA1 LEU 64 HB2 -0.29 -0.04 0.22 -0.04 1.64 1.49 3fpqA1 LEU 64 HB3 -0.22 0.02 -0.10 -0.04 1.64 1.30 3fpqA1 LEU 64 HG -0.23 0.01 -0.12 -0.04 1.64 1.26 3fpqA1 LEU 64 HD13 -0.80 -0.01 -0.11 -0.04 0.93 -0.03 3fpqA1 LEU 64 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.68 3fpqA1 GLN 65 H 0.06 0.76 0.31 -0.55 8.47 9.05 3fpqA1 GLN 65 HA 0.02 0.08 0.51 -0.75 4.36 4.22 3fpqA1 GLN 65 HB2 0.12 0.02 0.27 -0.04 2.15 2.52 3fpqA1 GLN 65 HB3 0.06 -0.08 0.09 -0.04 2.02 2.06 3fpqA1 GLN 65 HG2 0.05 -0.03 -0.04 -0.04 2.40 2.34 3fpqA1 GLN 65 HG3 0.06 0.13 -0.09 -0.04 2.39 2.45 3fpqA1 GLN 65 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 3fpqA1 GLN 65 HE22 0.04 -0.05 -0.01 -0.04 7.69 7.63 3fpqA1 ASP 66 H -0.02 0.43 0.47 -0.55 8.40 8.74 3fpqA1 ASP 66 HA -0.05 0.03 0.21 -0.75 4.63 4.06 3fpqA1 ASP 66 HB2 -0.05 -0.05 -0.09 -0.04 2.71 2.48 3fpqA1 ASP 66 HB3 -0.01 0.08 -0.02 -0.04 2.70 2.71 3fpqA1 ARG 67 H 0.02 0.11 -0.14 -0.55 8.46 7.91 3fpqA1 ARG 67 HA 0.03 0.09 0.33 -0.75 4.34 4.03 3fpqA1 ARG 67 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 3fpqA1 ARG 67 HB3 0.02 -0.03 0.12 -0.04 1.80 1.88 3fpqA1 ARG 67 HG2 0.04 -0.08 0.00 -0.04 1.67 1.59 3fpqA1 ARG 67 HG3 0.05 0.07 -0.24 -0.04 1.67 1.51 3fpqA1 ARG 67 HD2 0.03 0.00 0.00 -0.04 3.22 3.21 3fpqA1 ARG 67 HD3 0.03 -0.00 0.05 -0.04 3.22 3.26 3fpqA1 LYS 68 H 0.07 0.29 -0.31 -0.55 8.42 7.91 3fpqA1 LYS 68 HA 0.11 0.08 0.60 -0.75 4.32 4.36 3fpqA1 LYS 68 HB2 0.26 0.15 0.10 -0.04 1.87 2.34 3fpqA1 LYS 68 HB3 0.37 -0.03 0.08 -0.04 1.79 2.16 3fpqA1 LYS 68 HG2 0.10 -0.01 0.02 -0.04 1.46 1.53 3fpqA1 LYS 68 HG3 0.10 -0.10 0.00 -0.04 1.46 1.42 3fpqA1 LYS 68 HD2 0.13 -0.00 0.10 -0.04 1.69 1.88 3fpqA1 LYS 68 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 3fpqA1 LYS 68 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 3fpqA1 LYS 68 HE3 0.03 -0.07 0.03 -0.04 2.99 2.93 3fpqA1 LEU 69 H 0.03 0.37 -0.31 -0.55 8.37 7.92 3fpqA1 LEU 69 HA -0.02 0.08 0.55 -0.75 4.35 4.20 3fpqA1 LEU 69 HB2 -0.01 0.09 0.02 -0.04 1.64 1.70 3fpqA1 LEU 69 HB3 -0.01 -0.12 0.01 -0.04 1.64 1.48 3fpqA1 LEU 69 HG -0.05 0.10 -0.09 -0.04 1.64 1.57 3fpqA1 LEU 69 HD13 -0.10 -0.02 -0.16 -0.04 0.93 0.61 3fpqA1 LEU 69 HD23 -0.22 -0.02 -0.19 -0.04 0.89 0.41 3fpqA1 THR 70 H 0.02 0.07 0.17 -0.55 8.28 7.99 3fpqA1 THR 70 HA 0.05 0.25 0.71 -0.75 4.39 4.64 3fpqA1 THR 70 HB 0.06 -0.04 0.19 -0.04 4.32 4.49 3fpqA1 THR 70 HG23 0.14 0.06 0.06 -0.04 1.22 1.44 3fpqA1 LYS 71 H 0.03 0.20 0.17 -0.55 8.42 8.27 3fpqA1 LYS 71 HA 0.02 0.14 0.42 -0.75 4.32 4.14 3fpqA1 LYS 71 HB2 0.02 0.02 0.20 -0.04 1.87 2.06 3fpqA1 LYS 71 HB3 0.02 0.03 0.03 -0.04 1.79 1.82 3fpqA1 LYS 71 HG2 0.01 0.02 0.02 -0.04 1.46 1.48 3fpqA1 LYS 71 HG3 0.02 0.00 0.07 -0.04 1.46 1.51 3fpqA1 LYS 71 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 3fpqA1 LYS 71 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 3fpqA1 LYS 71 HE2 0.02 -0.02 0.05 -0.04 2.99 3.00 3fpqA1 LYS 71 HE3 0.01 -0.00 0.02 -0.04 2.99 2.99 3fpqA1 SER 72 H 0.03 0.10 -0.11 -0.55 8.46 7.93 3fpqA1 SER 72 HA 0.01 0.11 0.36 -0.75 4.49 4.22 3fpqA1 SER 72 HB2 0.01 0.07 0.08 -0.04 3.95 4.06 3fpqA1 SER 72 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 3fpqA1 GLU 73 H 0.02 0.02 -0.30 -0.55 8.60 7.79 3fpqA1 GLU 73 HA -0.03 0.13 0.49 -0.75 4.29 4.12 3fpqA1 GLU 73 HB2 0.01 -0.05 0.14 -0.04 2.09 2.14 3fpqA1 GLU 73 HB3 0.03 0.05 -0.07 -0.04 1.99 1.96 3fpqA1 GLU 73 HG2 -0.11 0.22 0.05 -0.04 2.34 2.47 3fpqA1 GLU 73 HG3 -0.03 -0.08 0.04 -0.04 2.34 2.23 3fpqA1 ARG 74 H 0.04 0.56 -0.16 -0.55 8.46 8.34 3fpqA1 ARG 74 HA 0.11 0.03 0.43 -0.75 4.34 4.15 3fpqA1 ARG 74 HB2 0.03 0.12 0.12 -0.04 1.90 2.12 3fpqA1 ARG 74 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.71 3fpqA1 ARG 74 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.54 3fpqA1 ARG 74 HG3 0.01 0.12 -0.09 -0.04 1.67 1.67 3fpqA1 ARG 74 HD2 0.00 -0.06 -0.05 -0.04 3.22 3.07 3fpqA1 ARG 74 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.17 3fpqA1 GLN 75 H 0.03 0.38 -0.26 -0.55 8.47 8.08 3fpqA1 GLN 75 HA 0.03 0.03 0.31 -0.75 4.36 3.97 3fpqA1 GLN 75 HB2 0.01 -0.00 0.09 -0.04 2.15 2.20 3fpqA1 GLN 75 HB3 0.01 0.07 0.15 -0.04 2.02 2.20 3fpqA1 GLN 75 HG2 -0.00 0.01 -0.25 -0.04 2.40 2.12 3fpqA1 GLN 75 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 3fpqA1 GLN 75 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3fpqA1 GLN 75 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 3fpqA1 ARG 76 H -0.00 0.56 -0.08 -0.55 8.46 8.39 3fpqA1 ARG 76 HA -0.05 0.01 0.44 -0.75 4.34 4.00 3fpqA1 ARG 76 HB2 -0.07 0.00 0.15 -0.04 1.90 1.94 3fpqA1 ARG 76 HB3 -0.10 0.08 0.22 -0.04 1.80 1.96 3fpqA1 ARG 76 HG2 -0.19 0.01 -0.02 -0.04 1.67 1.43 3fpqA1 ARG 76 HG3 -0.27 0.01 -0.60 -0.04 1.67 0.78 3fpqA1 ARG 76 HD2 -0.13 -0.02 0.03 -0.04 3.22 3.06 3fpqA1 ARG 76 HD3 -0.08 -0.04 0.17 -0.04 3.22 3.22 3fpqA1 PHE 77 H 0.07 0.66 -0.18 -0.55 8.34 8.34 3fpqA1 PHE 77 HA -0.08 0.02 0.42 -0.75 4.62 4.22 3fpqA1 PHE 77 HB2 -0.06 0.17 0.15 -0.04 3.15 3.36 3fpqA1 PHE 77 HB3 -0.05 -0.03 -0.18 -0.04 3.06 2.76 3fpqA1 PHE 77 HD2 -0.08 0.02 -0.10 -0.04 7.28 7.08 3fpqA1 PHE 77 HE2 -0.10 -0.08 -0.21 -0.04 7.38 6.95 3fpqA1 PHE 77 HZ -0.09 -0.07 -0.17 -0.04 7.32 6.95 3fpqA1 LYS 78 H 0.11 0.43 -0.28 -0.55 8.42 8.13 3fpqA1 LYS 78 HA 0.08 0.01 0.39 -0.75 4.32 4.04 3fpqA1 LYS 78 HB2 0.05 -0.06 0.05 -0.04 1.87 1.87 3fpqA1 LYS 78 HB3 0.05 0.06 0.10 -0.04 1.79 1.97 3fpqA1 LYS 78 HG2 0.03 0.10 0.15 -0.04 1.46 1.70 3fpqA1 LYS 78 HG3 0.02 0.05 -0.21 -0.04 1.46 1.28 3fpqA1 LYS 78 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 3fpqA1 LYS 78 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.60 3fpqA1 LYS 78 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.94 3fpqA1 LYS 78 HE3 0.03 0.01 -0.04 -0.04 2.99 2.96 3fpqA1 GLU 79 H 0.00 0.46 -0.11 -0.55 8.60 8.41 3fpqA1 GLU 79 HA -0.01 0.01 0.53 -0.75 4.29 4.06 3fpqA1 GLU 79 HB2 -0.04 0.08 0.19 -0.04 2.09 2.28 3fpqA1 GLU 79 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 3fpqA1 GLU 79 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 3fpqA1 GLU 79 HG3 -0.00 0.10 0.09 -0.04 2.34 2.48 3fpqA1 GLU 80 H -0.08 0.64 -0.03 -0.55 8.60 8.58 3fpqA1 GLU 80 HA -0.12 0.05 0.35 -0.75 4.29 3.82 3fpqA1 GLU 80 HB2 -0.20 0.03 0.15 -0.04 2.09 2.03 3fpqA1 GLU 80 HB3 -0.21 -0.05 -0.01 -0.04 1.99 1.67 3fpqA1 GLU 80 HG2 -0.13 -0.00 0.01 -0.04 2.34 2.18 3fpqA1 GLU 80 HG3 -0.14 0.03 0.06 -0.04 2.34 2.25 3fpqA1 ALA 81 H -0.06 0.60 -0.12 -0.55 8.40 8.28 3fpqA1 ALA 81 HA -0.62 -0.06 0.31 -0.75 4.34 3.21 3fpqA1 ALA 81 HB3 0.10 -0.03 0.02 -0.04 1.41 1.46 3fpqA1 GLU 82 H -0.04 0.36 -0.45 -0.55 8.60 7.92 3fpqA1 GLU 82 HA 0.02 -0.03 0.30 -0.75 4.29 3.82 3fpqA1 GLU 82 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 3fpqA1 GLU 82 HB3 -0.02 0.22 0.19 -0.04 1.99 2.35 3fpqA1 GLU 82 HG2 0.00 0.01 0.11 -0.04 2.34 2.43 3fpqA1 GLU 82 HG3 0.02 -0.06 0.10 -0.04 2.34 2.36 3fpqA1 LEU 84 HA -0.12 -0.11 0.30 -0.75 4.35 3.67 3fpqA1 LEU 84 HB2 -1.01 0.06 -0.02 -0.04 1.64 0.62 3fpqA1 LEU 84 HB3 -0.47 -0.11 -0.03 -0.04 1.64 0.98 3fpqA1 LEU 84 HG -0.30 0.38 -0.03 -0.04 1.64 1.65 3fpqA1 LEU 84 HD13 -0.56 -0.06 -0.20 -0.04 0.93 0.07 3fpqA1 LEU 84 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.62 3fpqA1 LYS 85 H -0.06 0.53 -0.72 -0.55 8.42 7.61 3fpqA1 LYS 85 HA 0.21 0.25 0.49 -0.75 4.32 4.51 3fpqA1 LYS 85 HB2 0.08 0.13 0.15 -0.04 1.87 2.19 3fpqA1 LYS 85 HB3 0.14 -0.08 0.09 -0.04 1.79 1.91 3fpqA1 LYS 85 HG2 0.32 0.08 -0.35 -0.04 1.46 1.47 3fpqA1 LYS 85 HG3 0.29 0.14 -0.11 -0.04 1.46 1.75 3fpqA1 LYS 85 HD2 0.23 -0.25 -0.00 -0.04 1.69 1.63 3fpqA1 LYS 85 HD3 0.13 0.03 -0.02 -0.04 1.68 1.78 3fpqA1 LYS 85 HE2 0.13 0.03 0.07 -0.04 2.99 3.17 3fpqA1 LYS 85 HE3 0.18 0.13 0.18 -0.04 2.99 3.44 3fpqA1 GLY 86 H 0.02 0.20 -0.01 -0.55 8.43 8.10 3fpqA1 GLY 86 HA2 0.06 0.05 0.52 -0.51 4.01 4.14 3fpqA1 GLY 86 HA3 0.04 -0.03 0.29 -0.51 4.01 3.80 3fpqA1 LEU 87 H 0.06 0.38 -0.33 -0.55 8.37 7.93 3fpqA1 LEU 87 HA 0.19 0.01 0.36 -0.75 4.35 4.16 3fpqA1 LEU 87 HB2 0.09 0.17 0.12 -0.04 1.64 1.98 3fpqA1 LEU 87 HB3 0.26 -0.08 -0.12 -0.04 1.64 1.66 3fpqA1 LEU 87 HG 0.02 0.03 0.03 -0.04 1.64 1.68 3fpqA1 LEU 87 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 3fpqA1 LEU 87 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 3fpqA1 GLN 88 H 0.23 0.21 0.15 -0.55 8.47 8.52 3fpqA1 GLN 88 HA -0.00 0.13 0.70 -0.75 4.36 4.44 3fpqA1 GLN 88 HB2 0.03 -0.03 0.12 -0.04 2.15 2.23 3fpqA1 GLN 88 HB3 -0.02 -0.06 -0.04 -0.04 2.02 1.87 3fpqA1 GLN 88 HG2 0.04 0.05 -0.02 -0.04 2.40 2.43 3fpqA1 GLN 88 HG3 0.06 0.14 -0.44 -0.04 2.39 2.11 3fpqA1 GLN 88 HE21 0.05 -0.08 -0.01 -0.04 6.97 6.88 3fpqA1 GLN 88 HE22 0.06 0.12 -0.04 -0.04 7.69 7.78 3fpqA1 HIS 89 H -0.10 0.39 0.13 -0.55 8.41 8.29 3fpqA1 HIS 89 HA -0.37 0.15 0.51 -0.75 4.63 4.17 3fpqA1 HIS 89 HB2 -2.04 0.14 -0.11 -0.04 3.26 1.21 3fpqA1 HIS 89 HB3 -0.63 -0.05 -0.03 -0.04 3.20 2.45 3fpqA1 HIS 89 HD2 -0.47 0.05 0.07 -0.04 6.97 6.58 3fpqA1 HIS 89 HE1 -0.08 0.03 -0.13 -0.04 7.75 7.53 3fpqA1 PRO 90 HA -0.11 0.09 0.41 -0.51 4.44 4.31 3fpqA1 PRO 90 HB2 -0.22 0.04 -0.01 -0.04 2.28 2.05 3fpqA1 PRO 90 HB3 -0.13 0.03 0.09 -0.04 2.02 1.97 3fpqA1 PRO 90 HG2 -0.36 0.05 0.07 -0.04 2.03 1.75 3fpqA1 PRO 90 HG3 -0.23 0.04 0.07 -0.04 2.03 1.87 3fpqA1 PRO 90 HD2 -1.71 0.12 0.20 -0.04 3.68 2.25 3fpqA1 PRO 90 HD3 -0.49 0.16 0.15 -0.04 3.65 3.43 3fpqA1 ASN 91 H 0.53 0.04 -0.37 -0.55 8.53 8.18 3fpqA1 ASN 91 HA 0.04 0.41 1.07 -0.75 4.76 5.53 3fpqA1 ASN 91 HB2 0.16 -0.07 0.07 -0.04 2.88 3.01 3fpqA1 ASN 91 HB3 0.05 -0.01 0.17 -0.04 2.79 2.96 3fpqA1 ASN 91 HD21 0.04 -0.09 -0.01 -0.04 7.03 6.92 3fpqA1 ASN 91 HD22 0.02 0.53 0.14 -0.04 7.74 8.39 3fpqA1 ILE 92 H 0.06 0.50 -0.22 -0.55 8.25 8.04 3fpqA1 ILE 92 HA 0.06 0.16 0.91 -0.75 4.18 4.56 3fpqA1 ILE 92 HB 0.03 -0.03 0.01 -0.04 1.89 1.86 3fpqA1 ILE 92 HG12 -0.06 -0.21 -0.33 -0.04 1.49 0.86 3fpqA1 ILE 92 HG13 0.15 0.02 -0.09 -0.04 1.21 1.25 3fpqA1 ILE 92 HG23 0.10 0.06 -0.08 -0.04 0.93 0.97 3fpqA1 ILE 92 HD13 0.06 0.06 -0.00 -0.04 0.88 0.96 3fpqA1 VAL 93 H 0.05 0.61 0.03 -0.55 8.24 8.39 3fpqA1 VAL 93 HA -0.04 0.03 0.47 -0.75 4.13 3.84 3fpqA1 VAL 93 HB -0.01 -0.12 0.07 -0.04 2.12 2.02 3fpqA1 VAL 93 HG13 -0.17 0.03 -0.09 -0.04 0.97 0.70 3fpqA1 VAL 93 HG23 -0.07 0.01 -0.30 -0.04 0.95 0.55 3fpqA1 ARG 94 H -0.10 0.06 0.20 -0.55 8.46 8.07 3fpqA1 ARG 94 HA -0.10 0.19 0.33 -0.75 4.34 4.01 3fpqA1 ARG 94 HB2 -0.11 0.04 0.15 -0.04 1.90 1.94 3fpqA1 ARG 94 HB3 -0.45 -0.17 0.11 -0.04 1.80 1.26 3fpqA1 ARG 94 HG2 -0.19 -0.07 -0.04 -0.04 1.67 1.32 3fpqA1 ARG 94 HG3 -0.68 0.06 -0.21 -0.04 1.67 0.81 3fpqA1 ARG 94 HD2 -0.06 0.19 0.14 -0.04 3.22 3.45 3fpqA1 ARG 94 HD3 -0.03 -0.10 0.08 -0.04 3.22 3.13 3fpqA1 PHE 95 H -0.05 0.40 0.20 -0.55 8.34 8.34 3fpqA1 PHE 95 HA -0.23 0.02 0.91 -0.75 4.62 4.56 3fpqA1 PHE 95 HB2 -0.09 -0.03 -0.02 -0.04 3.15 2.97 3fpqA1 PHE 95 HB3 -0.07 0.24 -0.09 -0.04 3.06 3.10 3fpqA1 PHE 95 HD2 -0.04 -0.01 -0.31 -0.04 7.28 6.87 3fpqA1 PHE 95 HE2 -0.02 -0.09 -0.18 -0.04 7.38 7.05 3fpqA1 PHE 95 HZ -0.04 -0.04 -0.09 -0.04 7.32 7.10 3fpqA1 TYR 96 H -0.46 0.62 0.35 -0.55 8.29 8.25 3fpqA1 TYR 96 HA 0.08 0.23 0.71 -0.75 4.56 4.82 3fpqA1 TYR 96 HB2 -0.34 0.00 0.01 -0.04 3.06 2.68 3fpqA1 TYR 96 HB3 0.13 -0.06 -0.04 -0.04 2.98 2.96 3fpqA1 TYR 96 HD2 -0.02 0.04 -0.25 -0.04 7.15 6.87 3fpqA1 TYR 96 HE2 0.03 -0.01 -0.17 -0.04 6.85 6.66 3fpqA1 ASP 97 H -0.34 0.30 0.31 -0.55 8.40 8.12 3fpqA1 ASP 97 HA 0.24 0.18 0.56 -0.75 4.63 4.86 3fpqA1 ASP 97 HB2 0.27 0.14 -0.46 -0.04 2.71 2.62 3fpqA1 ASP 97 HB3 0.23 -0.11 -0.16 -0.04 2.70 2.62 3fpqA1 SER 98 H 0.27 0.33 0.22 -0.55 8.46 8.74 3fpqA1 SER 98 HA -0.32 0.27 0.82 -0.75 4.49 4.51 3fpqA1 SER 98 HB2 0.22 -0.01 -0.13 -0.04 3.95 3.99 3fpqA1 SER 98 HB3 0.16 -0.01 -0.01 -0.04 3.93 4.03 3fpqA1 TRP 99 H -0.61 0.52 0.36 -0.55 7.97 7.69 3fpqA1 TRP 99 HA -0.04 0.09 0.52 -0.75 4.62 4.44 3fpqA1 TRP 99 HB2 -0.03 0.01 0.18 -0.04 3.23 3.35 3fpqA1 TRP 99 HB3 -0.04 0.12 -0.05 -0.04 3.23 3.22 3fpqA1 TRP 99 HD1 -0.03 0.37 -0.26 -0.04 7.22 7.26 3fpqA1 TRP 99 HE1 -0.00 0.02 -0.12 -0.04 10.20 10.06 3fpqA1 TRP 99 HE3 -0.13 -0.01 -0.48 -0.04 7.59 6.94 3fpqA1 TRP 99 HZ2 -0.65 0.08 -0.16 -0.04 7.44 6.67 3fpqA1 TRP 99 HZ3 -0.36 0.01 -0.26 -0.04 7.13 6.47 3fpqA1 TRP 99 HH2 -0.56 0.02 -0.19 -0.04 7.19 6.42 3fpqA1 GLU 100 H 0.18 0.14 0.21 -0.55 8.60 8.58 3fpqA1 GLU 100 HA -0.09 0.22 1.00 -0.75 4.29 4.68 3fpqA1 GLU 100 HB2 0.08 -0.04 0.16 -0.04 2.09 2.25 3fpqA1 GLU 100 HB3 0.03 0.05 0.06 -0.04 1.99 2.09 3fpqA1 GLU 100 HG2 -0.03 0.04 0.04 -0.04 2.34 2.35 3fpqA1 GLU 100 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 3fpqA1 SER 101 H -0.02 0.65 0.42 -0.55 8.46 8.97 3fpqA1 SER 101 HA 0.19 0.12 0.80 -0.75 4.49 4.85 3fpqA1 SER 101 HB2 0.12 0.01 -0.29 -0.04 3.95 3.74 3fpqA1 SER 101 HB3 -0.01 -0.04 -0.08 -0.04 3.93 3.76 3fpqA1 THR 102 H 0.11 0.24 0.23 -0.55 8.28 8.31 3fpqA1 THR 102 HA 0.05 0.26 0.68 -0.75 4.39 4.62 3fpqA1 THR 102 HB 0.04 0.13 0.02 -0.04 4.32 4.47 3fpqA1 THR 102 HG23 0.04 -0.05 -0.10 -0.04 1.22 1.07 3fpqA1 VAL 103 H 0.04 0.64 0.16 -0.55 8.24 8.53 3fpqA1 VAL 103 HA 0.03 0.07 0.51 -0.75 4.13 3.98 3fpqA1 VAL 103 HB 0.03 0.12 -0.05 -0.04 2.12 2.17 3fpqA1 VAL 103 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.86 3fpqA1 VAL 103 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 3fpqA1 LYS 104 H 0.01 0.14 0.09 -0.55 8.42 8.12 3fpqA1 LYS 104 HA 0.01 0.05 0.33 -0.75 4.32 3.96 3fpqA1 LYS 104 HB2 0.01 0.05 0.07 -0.04 1.87 1.97 3fpqA1 LYS 104 HB3 0.01 0.01 0.19 -0.04 1.79 1.96 3fpqA1 LYS 104 HG2 0.01 0.02 0.07 -0.04 1.46 1.52 3fpqA1 LYS 104 HG3 0.00 -0.00 -0.09 -0.04 1.46 1.33 3fpqA1 LYS 104 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3fpqA1 LYS 104 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 3fpqA1 LYS 104 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3fpqA1 LYS 104 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3fpqA1 GLY 105 H 0.02 0.11 0.22 -0.55 8.43 8.23 3fpqA1 GLY 105 HA2 0.02 0.13 0.47 -0.51 4.01 4.12 3fpqA1 GLY 105 HA3 0.02 -0.02 0.36 -0.51 4.01 3.86 3fpqA1 LYS 106 H 0.02 0.58 -0.21 -0.55 8.42 8.26 3fpqA1 LYS 106 HA 0.02 0.11 0.75 -0.75 4.32 4.44 3fpqA1 LYS 106 HB2 0.03 0.02 0.10 -0.04 1.87 1.99 3fpqA1 LYS 106 HB3 0.04 0.02 -0.06 -0.04 1.79 1.74 3fpqA1 LYS 106 HG2 0.03 -0.15 -0.16 -0.04 1.46 1.14 3fpqA1 LYS 106 HG3 0.04 0.01 -0.03 -0.04 1.46 1.44 3fpqA1 LYS 106 HD2 0.04 0.01 -0.06 -0.04 1.69 1.65 3fpqA1 LYS 106 HD3 0.03 0.03 -0.06 -0.04 1.68 1.64 3fpqA1 LYS 106 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 3fpqA1 LYS 106 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 3fpqA1 LYS 107 H 0.02 0.16 0.21 -0.55 8.42 8.26 3fpqA1 LYS 107 HA 0.02 0.28 1.04 -0.75 4.32 4.91 3fpqA1 LYS 107 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 3fpqA1 LYS 107 HB3 0.01 -0.09 0.14 -0.04 1.79 1.81 3fpqA1 LYS 107 HG2 -0.01 0.01 -0.12 -0.04 1.46 1.30 3fpqA1 LYS 107 HG3 0.02 0.08 0.07 -0.04 1.46 1.58 3fpqA1 LYS 107 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 3fpqA1 LYS 107 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 3fpqA1 LYS 107 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 3fpqA1 LYS 107 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 3fpqA1 CYS 108 H -0.01 0.73 0.36 -0.55 8.50 9.03 3fpqA1 CYS 108 HA -0.05 0.04 0.98 -0.75 4.58 4.79 3fpqA1 CYS 108 HB2 -0.06 0.11 -0.03 -0.04 2.97 2.94 3fpqA1 CYS 108 HB3 0.01 -0.04 -0.34 -0.04 2.97 2.55 3fpqA1 ILE 109 H -0.17 0.49 0.33 -0.55 8.25 8.34 3fpqA1 ILE 109 HA -0.25 0.19 0.87 -0.75 4.18 4.23 3fpqA1 ILE 109 HB -0.36 -0.05 0.13 -0.04 1.89 1.57 3fpqA1 ILE 109 HG12 -0.14 0.02 -0.01 -0.04 1.49 1.31 3fpqA1 ILE 109 HG13 -0.15 -0.09 -0.12 -0.04 1.21 0.81 3fpqA1 ILE 109 HG23 -0.31 0.01 -0.21 -0.04 0.93 0.37 3fpqA1 ILE 109 HD13 -0.22 0.01 -0.05 -0.04 0.88 0.58 3fpqA1 VAL 110 H -0.71 0.72 0.31 -0.55 8.24 8.01 3fpqA1 VAL 110 HA -0.63 0.32 0.91 -0.75 4.13 3.97 3fpqA1 VAL 110 HB -2.37 -0.04 0.07 -0.04 2.12 -0.26 3fpqA1 VAL 110 HG13 -2.16 -0.01 -0.27 -0.04 0.97 -1.50 3fpqA1 VAL 110 HG23 -0.49 -0.01 -0.16 -0.04 0.95 0.25 3fpqA1 LEU 111 H -0.53 0.66 0.37 -0.55 8.37 8.32 3fpqA1 LEU 111 HA -0.52 0.27 0.98 -0.75 4.35 4.33 3fpqA1 LEU 111 HB2 -0.28 -0.09 0.01 -0.04 1.64 1.25 3fpqA1 LEU 111 HB3 -0.34 0.05 0.02 -0.04 1.64 1.33 3fpqA1 LEU 111 HG -0.24 0.04 -0.17 -0.04 1.64 1.22 3fpqA1 LEU 111 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.82 3fpqA1 LEU 111 HD23 -0.01 0.03 -0.17 -0.04 0.89 0.70 3fpqA1 VAL 112 H -0.63 0.70 0.32 -0.55 8.24 8.08 3fpqA1 VAL 112 HA -0.36 0.40 1.16 -0.75 4.13 4.58 3fpqA1 VAL 112 HB -0.65 -0.08 0.12 -0.04 2.12 1.48 3fpqA1 VAL 112 HG13 -0.47 0.01 -0.18 -0.04 0.97 0.28 3fpqA1 VAL 112 HG23 -0.59 -0.01 -0.21 -0.04 0.95 0.10 3fpqA1 THR 113 H -0.16 0.59 0.32 -0.55 8.28 8.49 3fpqA1 THR 113 HA -0.33 0.14 1.03 -0.75 4.39 4.48 3fpqA1 THR 113 HB -0.19 0.14 0.12 -0.04 4.32 4.35 3fpqA1 THR 113 HG23 -0.37 -0.04 -0.24 -0.04 1.22 0.52 3fpqA1 GLU 114 H -0.22 0.63 0.23 -0.55 8.60 8.70 3fpqA1 GLU 114 HA 0.26 0.03 0.51 -0.75 4.29 4.34 3fpqA1 GLU 114 HB2 -0.08 0.01 0.20 -0.04 2.09 2.18 3fpqA1 GLU 114 HB3 -0.09 -0.06 0.20 -0.04 1.99 2.00 3fpqA1 GLU 114 HG2 0.00 0.11 -0.18 -0.04 2.34 2.23 3fpqA1 GLU 114 HG3 0.10 0.02 0.06 -0.04 2.34 2.48 3fpqA1 LEU 115 H 0.09 0.23 0.18 -0.55 8.37 8.32 3fpqA1 LEU 115 HA -0.03 0.11 0.33 -0.75 4.35 4.01 3fpqA1 LEU 115 HB2 0.07 -0.17 -0.36 -0.04 1.64 1.15 3fpqA1 LEU 115 HB3 0.06 0.12 -0.06 -0.04 1.64 1.71 3fpqA1 LEU 115 HG 0.03 0.11 -0.14 -0.04 1.64 1.59 3fpqA1 LEU 115 HD13 0.04 0.01 -0.13 -0.04 0.93 0.81 3fpqA1 LEU 115 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.81 3fpqA1 THR 117 HA 0.06 -0.07 0.21 -0.75 4.39 3.83 3fpqA1 THR 117 HB 0.05 -0.03 0.09 -0.04 4.32 4.39 3fpqA1 THR 117 HG23 0.04 0.00 -0.31 -0.04 1.22 0.91 3fpqA1 SER 118 H 0.09 0.33 0.11 -0.55 8.46 8.44 3fpqA1 SER 118 HA 0.10 0.19 0.89 -0.75 4.49 4.92 3fpqA1 SER 118 HB2 0.09 0.23 -0.26 -0.04 3.95 3.97 3fpqA1 SER 118 HB3 0.13 -0.14 -0.05 -0.04 3.93 3.83 3fpqA1 GLY 119 H 0.12 0.09 -0.09 -0.55 8.43 8.00 3fpqA1 GLY 119 HA2 0.10 0.02 0.27 -0.51 4.01 3.89 3fpqA1 GLY 119 HA3 0.10 0.10 0.42 -0.51 4.01 4.12 3fpqA1 THR 120 H 0.03 0.04 0.23 -0.55 8.28 8.03 3fpqA1 THR 120 HA -0.18 0.28 1.02 -0.75 4.39 4.76 3fpqA1 THR 120 HB -0.31 0.25 0.25 -0.04 4.32 4.47 3fpqA1 THR 120 HG23 -0.52 0.05 -0.22 -0.04 1.22 0.49 3fpqA1 LEU 121 H -0.19 0.65 0.35 -0.55 8.37 8.64 3fpqA1 LEU 121 HA 0.00 0.09 0.53 -0.75 4.35 4.21 3fpqA1 LEU 121 HB2 -0.06 -0.02 0.21 -0.04 1.64 1.74 3fpqA1 LEU 121 HB3 0.02 0.03 0.06 -0.04 1.64 1.71 3fpqA1 LEU 121 HG -0.22 0.12 0.07 -0.04 1.64 1.57 3fpqA1 LEU 121 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 3fpqA1 LEU 121 HD23 -0.31 -0.00 -0.11 -0.04 0.89 0.42 3fpqA1 LYS 122 H -0.05 0.29 -0.27 -0.55 8.42 7.83 3fpqA1 LYS 122 HA 0.05 0.13 0.36 -0.75 4.32 4.11 3fpqA1 LYS 122 HB2 -0.02 -0.09 -0.17 -0.04 1.87 1.54 3fpqA1 LYS 122 HB3 -0.04 -0.03 -0.04 -0.04 1.79 1.65 3fpqA1 LYS 122 HG2 -0.00 0.03 -0.27 -0.04 1.46 1.17 3fpqA1 LYS 122 HG3 0.01 0.04 -0.03 -0.04 1.46 1.44 3fpqA1 LYS 122 HD2 -0.05 -0.05 -0.03 -0.04 1.69 1.52 3fpqA1 LYS 122 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.56 3fpqA1 LYS 122 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 3fpqA1 LYS 122 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 3fpqA1 THR 123 H 0.02 0.03 -0.19 -0.55 8.28 7.59 3fpqA1 THR 123 HA 0.01 0.09 0.43 -0.75 4.39 4.18 3fpqA1 THR 123 HB 0.01 0.07 0.07 -0.04 4.32 4.43 3fpqA1 THR 123 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 3fpqA1 TYR 124 H 0.23 0.47 -0.25 -0.55 8.29 8.19 3fpqA1 TYR 124 HA 0.23 0.03 0.40 -0.75 4.56 4.46 3fpqA1 TYR 124 HB2 0.22 0.06 0.07 -0.04 3.06 3.36 3fpqA1 TYR 124 HB3 0.21 0.09 0.17 -0.04 2.98 3.40 3fpqA1 TYR 124 HD2 0.38 0.01 -0.20 -0.04 7.15 7.30 3fpqA1 TYR 124 HE2 0.12 0.14 -0.05 -0.04 6.85 7.02 3fpqA1 LEU 125 H 0.28 0.53 -0.15 -0.55 8.37 8.48 3fpqA1 LEU 125 HA 0.25 0.03 0.26 -0.75 4.35 4.13 3fpqA1 LEU 125 HB2 0.13 0.04 0.09 -0.04 1.64 1.86 3fpqA1 LEU 125 HB3 0.12 0.03 -0.06 -0.04 1.64 1.69 3fpqA1 LEU 125 HG 0.27 0.06 0.02 -0.04 1.64 1.94 3fpqA1 LEU 125 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.92 3fpqA1 LEU 125 HD23 0.21 0.01 -0.14 -0.04 0.89 0.93 3fpqA1 LYS 126 H 0.05 0.41 -0.21 -0.55 8.42 8.11 3fpqA1 LYS 126 HA 0.00 0.06 0.47 -0.75 4.32 4.09 3fpqA1 LYS 126 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 3fpqA1 LYS 126 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 3fpqA1 LYS 126 HG2 0.00 -0.03 0.03 -0.04 1.46 1.43 3fpqA1 LYS 126 HG3 0.02 0.11 0.06 -0.04 1.46 1.62 3fpqA1 LYS 126 HD2 -0.00 -0.06 -0.18 -0.04 1.69 1.41 3fpqA1 LYS 126 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 3fpqA1 LYS 126 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 3fpqA1 LYS 126 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 3fpqA1 ARG 127 H -0.14 0.46 -0.22 -0.55 8.46 8.00 3fpqA1 ARG 127 HA -0.25 0.01 0.44 -0.75 4.34 3.79 3fpqA1 ARG 127 HB2 -0.34 -0.07 0.09 -0.04 1.90 1.55 3fpqA1 ARG 127 HB3 -0.66 0.11 0.20 -0.04 1.80 1.42 3fpqA1 ARG 127 HG2 -2.39 0.02 -0.18 -0.04 1.67 -0.92 3fpqA1 ARG 127 HG3 -0.62 -0.04 0.02 -0.04 1.67 0.98 3fpqA1 ARG 127 HD2 -0.29 -0.04 -0.01 -0.04 3.22 2.84 3fpqA1 ARG 127 HD3 -0.50 0.01 -0.02 -0.04 3.22 2.66 3fpqA1 PHE 128 H -0.18 0.63 0.05 -0.55 8.34 8.29 3fpqA1 PHE 128 HA -0.10 0.12 0.76 -0.75 4.62 4.65 3fpqA1 PHE 128 HB2 -0.41 0.12 0.06 -0.04 3.15 2.88 3fpqA1 PHE 128 HB3 -0.19 -0.05 0.16 -0.04 3.06 2.95 3fpqA1 PHE 128 HD2 -0.71 0.05 0.04 -0.04 7.28 6.62 3fpqA1 PHE 128 HE2 -0.12 -0.04 -0.00 -0.04 7.38 7.18 3fpqA1 PHE 128 HZ -0.04 -0.05 -0.01 -0.04 7.32 7.19 3fpqA1 LYS 129 H 0.03 0.41 -0.17 -0.55 8.42 8.13 3fpqA1 LYS 129 HA 0.04 0.12 0.38 -0.75 4.32 4.11 3fpqA1 LYS 129 HB2 0.04 0.16 0.05 -0.04 1.87 2.07 3fpqA1 LYS 129 HB3 0.03 -0.08 -0.01 -0.04 1.79 1.68 3fpqA1 LYS 129 HG2 0.00 0.01 -0.57 -0.04 1.46 0.86 3fpqA1 LYS 129 HG3 0.01 -0.09 -0.13 -0.04 1.46 1.20 3fpqA1 LYS 129 HD2 -0.00 0.16 -0.01 -0.04 1.69 1.79 3fpqA1 LYS 129 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 3fpqA1 LYS 129 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 3fpqA1 LYS 129 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 3fpqA1 VAL 130 H 0.10 0.61 -0.27 -0.55 8.24 8.13 3fpqA1 VAL 130 HA 0.08 0.22 0.55 -0.75 4.13 4.23 3fpqA1 VAL 130 HB 0.04 0.03 -0.12 -0.04 2.12 2.03 3fpqA1 VAL 130 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 3fpqA1 VAL 130 HG23 0.03 0.00 0.06 -0.04 0.95 1.00 3fpqA1 LYS 132 HA -0.01 -0.00 0.29 -0.75 4.32 3.85 3fpqA1 LYS 132 HB2 -0.07 -0.04 0.11 -0.04 1.87 1.83 3fpqA1 LYS 132 HB3 -0.04 -0.10 0.06 -0.04 1.79 1.66 3fpqA1 LYS 132 HG2 -0.01 0.11 -0.07 -0.04 1.46 1.45 3fpqA1 LYS 132 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 3fpqA1 LYS 132 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 3fpqA1 LYS 132 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 3fpqA1 LYS 132 HE2 -0.00 0.08 -0.06 -0.04 2.99 2.98 3fpqA1 LYS 132 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3fpqA1 ILE 133 H -0.01 0.15 0.15 -0.55 8.25 7.99 3fpqA1 ILE 133 HA 0.03 0.10 0.28 -0.75 4.18 3.85 3fpqA1 ILE 133 HB 0.02 0.04 0.16 -0.04 1.89 2.07 3fpqA1 ILE 133 HG12 0.12 -0.01 0.02 -0.04 1.49 1.58 3fpqA1 ILE 133 HG13 0.12 0.02 -0.09 -0.04 1.21 1.21 3fpqA1 ILE 133 HG23 -0.01 0.01 0.01 -0.04 0.93 0.90 3fpqA1 ILE 133 HD13 0.16 0.00 0.07 -0.04 0.88 1.07 3fpqA1 LYS 134 H -0.06 0.09 -0.13 -0.55 8.42 7.77 3fpqA1 LYS 134 HA -0.10 0.09 0.51 -0.75 4.32 4.07 3fpqA1 LYS 134 HB2 -0.08 -0.01 0.10 -0.04 1.87 1.84 3fpqA1 LYS 134 HB3 -0.10 0.00 0.05 -0.04 1.79 1.70 3fpqA1 LYS 134 HG2 -0.13 0.05 -0.19 -0.04 1.46 1.14 3fpqA1 LYS 134 HG3 -0.10 0.01 0.05 -0.04 1.46 1.37 3fpqA1 LYS 134 HD2 -0.08 0.01 -0.02 -0.04 1.69 1.57 3fpqA1 LYS 134 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 3fpqA1 LYS 134 HE2 -0.06 0.01 0.02 -0.04 2.99 2.91 3fpqA1 LYS 134 HE3 -0.06 -0.04 0.02 -0.04 2.99 2.87 3fpqA1 VAL 135 H -0.16 0.25 -0.20 -0.55 8.24 7.58 3fpqA1 VAL 135 HA -0.51 0.05 0.45 -0.75 4.13 3.37 3fpqA1 VAL 135 HB -0.28 0.26 0.14 -0.04 2.12 2.20 3fpqA1 VAL 135 HG13 -1.28 0.00 -0.13 -0.04 0.97 -0.48 3fpqA1 VAL 135 HG23 -0.33 -0.02 0.03 -0.04 0.95 0.59 3fpqA1 LEU 136 H -0.08 0.57 -0.01 -0.55 8.37 8.30 3fpqA1 LEU 136 HA 0.08 0.03 0.34 -0.75 4.35 4.05 3fpqA1 LEU 136 HB2 0.04 0.07 -0.00 -0.04 1.64 1.70 3fpqA1 LEU 136 HB3 0.10 0.00 0.09 -0.04 1.64 1.79 3fpqA1 LEU 136 HG 0.10 -0.01 -0.03 -0.04 1.64 1.65 3fpqA1 LEU 136 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 3fpqA1 LEU 136 HD23 0.16 -0.01 -0.24 -0.04 0.89 0.75 3fpqA1 ARG 137 H 0.03 0.65 -0.15 -0.55 8.46 8.44 3fpqA1 ARG 137 HA 0.24 -0.00 0.33 -0.75 4.34 4.15 3fpqA1 ARG 137 HB2 -0.40 -0.03 0.12 -0.04 1.90 1.55 3fpqA1 ARG 137 HB3 -0.17 0.05 0.15 -0.04 1.80 1.79 3fpqA1 ARG 137 HG2 -0.12 -0.03 -0.23 -0.04 1.67 1.24 3fpqA1 ARG 137 HG3 -0.94 0.02 -0.00 -0.04 1.67 0.70 3fpqA1 ARG 137 HD2 -0.26 -0.08 0.00 -0.04 3.22 2.84 3fpqA1 ARG 137 HD3 -0.33 0.04 0.01 -0.04 3.22 2.91 3fpqA1 SER 138 H -0.06 0.47 -0.16 -0.55 8.46 8.17 3fpqA1 SER 138 HA 0.08 0.03 0.44 -0.75 4.49 4.28 3fpqA1 SER 138 HB2 -0.07 -0.00 0.14 -0.04 3.95 3.98 3fpqA1 SER 138 HB3 -0.21 0.08 0.20 -0.04 3.93 3.95 3fpqA1 TRP 139 H 0.10 0.74 -0.03 -0.55 7.97 8.23 3fpqA1 TRP 139 HA 0.02 -0.04 0.53 -0.75 4.62 4.38 3fpqA1 TRP 139 HB2 -0.02 0.18 0.07 -0.04 3.23 3.42 3fpqA1 TRP 139 HB3 -0.03 -0.07 -0.05 -0.04 3.23 3.05 3fpqA1 TRP 139 HD1 -0.01 -0.07 -0.14 -0.04 7.22 6.97 3fpqA1 TRP 139 HE1 -0.02 0.47 -0.04 -0.04 10.20 10.57 3fpqA1 TRP 139 HE3 -0.27 0.00 -0.14 -0.04 7.59 7.15 3fpqA1 TRP 139 HZ2 -0.04 -0.02 -0.28 -0.04 7.44 7.06 3fpqA1 TRP 139 HZ3 -1.49 -0.02 -0.11 -0.04 7.13 5.48 3fpqA1 TRP 139 HH2 -0.24 0.06 -0.07 -0.04 7.19 6.90 3fpqA1 CYS 140 H 0.32 0.81 -0.04 -0.55 8.50 9.05 3fpqA1 CYS 140 HA 0.31 -0.01 0.54 -0.75 4.58 4.66 3fpqA1 CYS 140 HB2 0.64 0.12 0.07 -0.04 2.97 3.77 3fpqA1 CYS 140 HB3 0.66 -0.07 -0.06 -0.04 2.97 3.46 3fpqA1 ARG 141 H 0.26 0.59 -0.24 -0.55 8.46 8.51 3fpqA1 ARG 141 HA -0.42 -0.01 0.44 -0.75 4.34 3.60 3fpqA1 ARG 141 HB2 0.23 0.11 0.17 -0.04 1.90 2.36 3fpqA1 ARG 141 HB3 0.10 0.10 0.18 -0.04 1.80 2.13 3fpqA1 ARG 141 HG2 -0.03 -0.11 -0.07 -0.04 1.67 1.42 3fpqA1 ARG 141 HG3 -0.08 0.00 0.09 -0.04 1.67 1.63 3fpqA1 ARG 141 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 3fpqA1 ARG 141 HD3 0.03 -0.05 0.04 -0.04 3.22 3.19 3fpqA1 GLN 142 H 0.13 0.48 -0.20 -0.55 8.47 8.33 3fpqA1 GLN 142 HA 0.04 -0.02 0.45 -0.75 4.36 4.08 3fpqA1 GLN 142 HB2 0.13 0.10 0.24 -0.04 2.15 2.58 3fpqA1 GLN 142 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 3fpqA1 GLN 142 HG2 0.08 -0.06 0.06 -0.04 2.40 2.43 3fpqA1 GLN 142 HG3 0.13 0.15 0.11 -0.04 2.39 2.73 3fpqA1 GLN 142 HE21 0.23 0.03 -0.02 -0.04 6.97 7.16 3fpqA1 GLN 142 HE22 0.14 0.01 -0.01 -0.04 7.69 7.79 3fpqA1 ILE 143 H 0.09 0.61 -0.09 -0.55 8.25 8.30 3fpqA1 ILE 143 HA 0.00 -0.00 0.44 -0.75 4.18 3.87 3fpqA1 ILE 143 HB 0.26 0.16 0.15 -0.04 1.89 2.42 3fpqA1 ILE 143 HG12 0.01 -0.10 -0.02 -0.04 1.49 1.33 3fpqA1 ILE 143 HG13 0.07 0.22 0.07 -0.04 1.21 1.53 3fpqA1 ILE 143 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.90 3fpqA1 ILE 143 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.80 3fpqA1 LEU 144 H -0.12 0.63 -0.21 -0.55 8.37 8.12 3fpqA1 LEU 144 HA -0.31 -0.05 0.38 -0.75 4.35 3.62 3fpqA1 LEU 144 HB2 -0.36 0.20 0.14 -0.04 1.64 1.58 3fpqA1 LEU 144 HB3 -0.37 -0.11 0.02 -0.04 1.64 1.14 3fpqA1 LEU 144 HG -0.65 0.23 0.03 -0.04 1.64 1.22 3fpqA1 LEU 144 HD13 -0.88 -0.02 -0.15 -0.04 0.93 -0.17 3fpqA1 LEU 144 HD23 -1.25 -0.03 -0.04 -0.04 0.89 -0.48 3fpqA1 LYS 145 H -0.08 0.58 -0.13 -0.55 8.42 8.23 3fpqA1 LYS 145 HA -0.05 -0.01 0.50 -0.75 4.32 4.01 3fpqA1 LYS 145 HB2 0.06 0.11 0.17 -0.04 1.87 2.17 3fpqA1 LYS 145 HB3 0.12 -0.08 0.04 -0.04 1.79 1.83 3fpqA1 LYS 145 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 3fpqA1 LYS 145 HG3 -0.03 0.33 0.08 -0.04 1.46 1.79 3fpqA1 LYS 145 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 3fpqA1 LYS 145 HD3 0.04 -0.06 0.00 -0.04 1.68 1.63 3fpqA1 LYS 145 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 3fpqA1 LYS 145 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 3fpqA1 GLY 146 H -0.05 0.66 -0.11 -0.55 8.43 8.38 3fpqA1 GLY 146 HA2 -0.39 -0.07 0.37 -0.51 4.01 3.41 3fpqA1 GLY 146 HA3 -0.09 0.14 0.31 -0.51 4.01 3.86 3fpqA1 LEU 147 H -0.15 0.62 -0.07 -0.55 8.37 8.22 3fpqA1 LEU 147 HA -0.25 -0.01 0.51 -0.75 4.35 3.85 3fpqA1 LEU 147 HB2 -0.27 0.09 0.14 -0.04 1.64 1.56 3fpqA1 LEU 147 HB3 -0.51 -0.10 -0.01 -0.04 1.64 0.98 3fpqA1 LEU 147 HG -0.10 0.20 0.03 -0.04 1.64 1.73 3fpqA1 LEU 147 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 3fpqA1 LEU 147 HD23 -0.05 -0.04 0.01 -0.04 0.89 0.77 3fpqA1 GLN 148 H -0.19 0.80 -0.04 -0.55 8.47 8.49 3fpqA1 GLN 148 HA -0.13 -0.08 0.49 -0.75 4.36 3.89 3fpqA1 GLN 148 HB2 -0.09 0.02 0.10 -0.04 2.15 2.14 3fpqA1 GLN 148 HB3 -0.05 0.13 0.13 -0.04 2.02 2.19 3fpqA1 GLN 148 HG2 0.00 0.03 -0.19 -0.04 2.40 2.20 3fpqA1 GLN 148 HG3 -0.02 -0.11 0.00 -0.04 2.39 2.23 3fpqA1 GLN 148 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.89 3fpqA1 GLN 148 HE22 -0.00 -0.10 -0.06 -0.04 7.69 7.49 3fpqA1 PHE 149 H -0.05 0.61 -0.21 -0.55 8.34 8.13 3fpqA1 PHE 149 HA -0.08 0.01 0.44 -0.75 4.62 4.22 3fpqA1 PHE 149 HB2 -0.47 -0.03 0.11 -0.04 3.15 2.72 3fpqA1 PHE 149 HB3 -0.50 0.17 0.20 -0.04 3.06 2.89 3fpqA1 PHE 149 HD2 -0.06 0.01 -0.03 -0.04 7.28 7.16 3fpqA1 PHE 149 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.30 3fpqA1 PHE 149 HZ 0.04 -0.11 -0.04 -0.04 7.32 7.17 3fpqA1 LEU 150 H -0.08 0.49 -0.05 -0.55 8.37 8.18 3fpqA1 LEU 150 HA -0.34 0.00 0.35 -0.75 4.35 3.61 3fpqA1 LEU 150 HB2 -0.08 0.03 0.22 -0.04 1.64 1.78 3fpqA1 LEU 150 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 3fpqA1 LEU 150 HG 0.07 0.22 0.09 -0.04 1.64 1.98 3fpqA1 LEU 150 HD13 0.08 -0.04 -0.08 -0.04 0.93 0.85 3fpqA1 LEU 150 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 3fpqA1 HIS 151 H -0.13 0.64 -0.07 -0.55 8.41 8.30 3fpqA1 HIS 151 HA -0.06 0.01 0.38 -0.75 4.63 4.21 3fpqA1 HIS 151 HB2 -0.04 0.07 0.13 -0.04 3.26 3.37 3fpqA1 HIS 151 HB3 -0.03 -0.12 0.12 -0.04 3.20 3.13 3fpqA1 HIS 151 HD2 -0.02 0.36 0.08 -0.04 6.97 7.33 3fpqA1 HIS 151 HE1 -0.00 0.00 0.04 -0.04 7.75 7.75 3fpqA1 THR 152 H -0.07 0.41 -0.41 -0.55 8.28 7.66 3fpqA1 THR 152 HA -0.02 0.11 0.89 -0.75 4.39 4.61 3fpqA1 THR 152 HB -0.02 -0.10 0.16 -0.04 4.32 4.32 3fpqA1 THR 152 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 3fpqA1 ARG 153 H -0.17 0.31 -0.24 -0.55 8.46 7.81 3fpqA1 ARG 153 HA -0.16 0.00 0.52 -0.75 4.34 3.95 3fpqA1 ARG 153 HB2 -0.15 0.03 0.02 -0.04 1.90 1.77 3fpqA1 ARG 153 HB3 -0.14 -0.03 0.00 -0.04 1.80 1.59 3fpqA1 ARG 153 HG2 -0.51 0.14 0.14 -0.04 1.67 1.40 3fpqA1 ARG 153 HG3 -0.33 -0.07 0.01 -0.04 1.67 1.24 3fpqA1 ARG 153 HD2 -0.87 -0.08 -0.05 -0.04 3.22 2.17 3fpqA1 ARG 153 HD3 -0.27 -0.03 0.01 -0.04 3.22 2.89 3fpqA1 THR 154 H -0.07 0.15 0.04 -0.55 8.28 7.86 3fpqA1 THR 154 HA -0.04 0.09 0.82 -0.75 4.39 4.50 3fpqA1 THR 154 HB -0.02 -0.04 0.03 -0.04 4.32 4.24 3fpqA1 THR 154 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.02 3fpqA1 PRO 155 HA -0.03 0.07 0.35 -0.51 4.44 4.31 3fpqA1 PRO 155 HB2 -0.03 0.12 0.02 -0.04 2.28 2.35 3fpqA1 PRO 155 HB3 -0.03 -0.06 0.11 -0.04 2.02 1.99 3fpqA1 PRO 155 HG2 -0.03 0.08 -0.02 -0.04 2.03 2.01 3fpqA1 PRO 155 HG3 -0.03 -0.04 0.05 -0.04 2.03 1.97 3fpqA1 PRO 155 HD2 -0.04 0.11 0.31 -0.04 3.68 4.02 3fpqA1 PRO 155 HD3 -0.03 0.04 0.10 -0.04 3.65 3.72 3fpqA1 PRO 156 HA -0.04 0.19 0.32 -0.51 4.44 4.39 3fpqA1 PRO 156 HB2 -0.04 -0.16 -0.06 -0.04 2.28 1.99 3fpqA1 PRO 156 HB3 -0.02 0.09 0.16 -0.04 2.02 2.20 3fpqA1 PRO 156 HG2 -0.04 -0.12 0.11 -0.04 2.03 1.94 3fpqA1 PRO 156 HG3 -0.03 0.24 0.16 -0.04 2.03 2.36 3fpqA1 PRO 156 HD2 -0.03 0.01 0.16 -0.04 3.68 3.77 3fpqA1 PRO 156 HD3 -0.03 0.04 0.22 -0.04 3.65 3.84 3fpqA1 ILE 157 H -0.03 0.72 0.21 -0.55 8.25 8.59 3fpqA1 ILE 157 HA -0.03 0.13 0.77 -0.75 4.18 4.31 3fpqA1 ILE 157 HB -0.06 -0.04 0.15 -0.04 1.89 1.90 3fpqA1 ILE 157 HG12 -0.07 0.03 -0.05 -0.04 1.49 1.35 3fpqA1 ILE 157 HG13 -0.09 0.09 -0.11 -0.04 1.21 1.06 3fpqA1 ILE 157 HG23 -0.04 -0.03 -0.23 -0.04 0.93 0.59 3fpqA1 ILE 157 HD13 -0.10 -0.01 -0.03 -0.04 0.88 0.70 3fpqA1 ILE 158 H 0.01 0.25 -0.02 -0.55 8.25 7.94 3fpqA1 ILE 158 HA 0.11 0.10 0.74 -0.75 4.18 4.37 3fpqA1 ILE 158 HB -0.01 0.07 -0.07 -0.04 1.89 1.84 3fpqA1 ILE 158 HG12 0.08 0.11 -0.22 -0.04 1.49 1.43 3fpqA1 ILE 158 HG13 0.19 -0.05 -0.25 -0.04 1.21 1.06 3fpqA1 ILE 158 HG23 -0.08 -0.03 -0.19 -0.04 0.93 0.59 3fpqA1 ILE 158 HD13 -0.16 0.01 -0.28 -0.04 0.88 0.41 3fpqA1 HIS 159 H 0.19 0.10 0.06 -0.55 8.41 8.22 3fpqA1 HIS 159 HA -0.03 0.17 0.29 -0.75 4.63 4.30 3fpqA1 HIS 159 HB2 0.01 0.07 0.06 -0.04 3.26 3.36 3fpqA1 HIS 159 HB3 0.01 -0.13 0.10 -0.04 3.20 3.14 3fpqA1 HIS 159 HD2 0.01 0.01 -0.12 -0.04 6.97 6.83 3fpqA1 HIS 159 HE1 0.00 0.14 -0.33 -0.04 7.75 7.52 3fpqA1 ARG 160 H 0.06 0.00 -0.09 -0.55 8.46 7.88 3fpqA1 ARG 160 HA -0.17 -0.03 0.21 -0.75 4.34 3.59 3fpqA1 ARG 160 HB2 -0.22 0.31 0.10 -0.04 1.90 2.05 3fpqA1 ARG 160 HB3 -0.32 -0.02 0.00 -0.04 1.80 1.42 3fpqA1 ARG 160 HG2 -1.25 -0.08 -0.18 -0.04 1.67 0.12 3fpqA1 ARG 160 HG3 -0.39 -0.07 -0.72 -0.04 1.67 0.45 3fpqA1 ARG 160 HD2 -0.29 -0.04 -0.13 -0.04 3.22 2.72 3fpqA1 ARG 160 HD3 -0.21 -0.06 -0.13 -0.04 3.22 2.78 3fpqA1 ASP 161 H 0.52 0.06 -0.60 -0.55 8.40 7.83 3fpqA1 ASP 161 HA 0.04 0.24 0.56 -0.75 4.63 4.72 3fpqA1 ASP 161 HB2 -0.02 0.07 -0.20 -0.04 2.71 2.53 3fpqA1 ASP 161 HB3 0.10 -0.03 0.00 -0.04 2.70 2.74 3fpqA1 LEU 162 H 0.06 0.03 -0.10 -0.55 8.37 7.80 3fpqA1 LEU 162 HA -0.36 0.03 0.36 -0.75 4.35 3.63 3fpqA1 LEU 162 HB2 -0.22 -0.13 0.05 -0.04 1.64 1.30 3fpqA1 LEU 162 HB3 -0.01 0.05 0.01 -0.04 1.64 1.65 3fpqA1 LEU 162 HG -0.07 0.07 -0.24 -0.04 1.64 1.36 3fpqA1 LEU 162 HD13 -0.28 -0.01 -0.03 -0.04 0.93 0.57 3fpqA1 LEU 162 HD23 0.06 0.00 -0.10 -0.04 0.89 0.81 3fpqA1 LYS 163 H -0.09 0.17 0.18 -0.55 8.42 8.12 3fpqA1 LYS 163 HA 0.02 0.29 0.45 -0.75 4.32 4.32 3fpqA1 LYS 163 HB2 0.02 -0.11 0.12 -0.04 1.87 1.86 3fpqA1 LYS 163 HB3 0.01 0.27 -0.14 -0.04 1.79 1.88 3fpqA1 LYS 163 HG2 -0.01 0.14 -0.08 -0.04 1.46 1.47 3fpqA1 LYS 163 HG3 -0.05 -0.36 -0.20 -0.04 1.46 0.81 3fpqA1 LYS 163 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.48 3fpqA1 LYS 163 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 3fpqA1 LYS 163 HE2 -0.03 0.07 -0.13 -0.04 2.99 2.86 3fpqA1 LYS 163 HE3 0.01 0.24 -0.17 -0.04 2.99 3.03 3fpqA1 CYS 164 H 0.04 0.29 0.14 -0.55 8.50 8.42 3fpqA1 CYS 164 HA -0.06 0.13 0.37 -0.75 4.58 4.27 3fpqA1 CYS 164 HB2 0.04 0.03 0.11 -0.04 2.97 3.11 3fpqA1 CYS 164 HB3 0.01 -0.11 -0.08 -0.04 2.97 2.75 3fpqA1 ASP 165 H -0.06 0.15 -0.29 -0.55 8.40 7.65 3fpqA1 ASP 165 HA -0.17 0.02 0.60 -0.75 4.63 4.33 3fpqA1 ASP 165 HB2 -0.09 0.01 0.12 -0.04 2.71 2.72 3fpqA1 ASP 165 HB3 -0.07 -0.01 0.04 -0.04 2.70 2.62 3fpqA1 ASN 166 H -0.16 0.43 -0.37 -0.55 8.53 7.89 3fpqA1 ASN 166 HA -0.59 0.19 0.62 -0.75 4.76 4.23 3fpqA1 ASN 166 HB2 0.14 -0.05 -0.00 -0.04 2.88 2.93 3fpqA1 ASN 166 HB3 0.02 0.02 -0.11 -0.04 2.79 2.68 3fpqA1 ASN 166 HD21 0.11 0.65 0.08 -0.04 7.03 7.83 3fpqA1 ASN 166 HD22 0.11 -0.08 -0.08 -0.04 7.74 7.66 3fpqA1 ILE 167 H -0.33 0.30 -0.07 -0.55 8.25 7.61 3fpqA1 ILE 167 HA -0.10 0.15 0.92 -0.75 4.18 4.40 3fpqA1 ILE 167 HB -0.17 -0.05 0.22 -0.04 1.89 1.85 3fpqA1 ILE 167 HG12 -0.09 0.01 -0.03 -0.04 1.49 1.33 3fpqA1 ILE 167 HG13 -0.13 -0.04 -0.24 -0.04 1.21 0.75 3fpqA1 ILE 167 HG23 -0.16 0.01 -0.15 -0.04 0.93 0.59 3fpqA1 ILE 167 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 3fpqA1 PHE 168 H 0.12 0.76 0.25 -0.55 8.34 8.91 3fpqA1 PHE 168 HA -0.09 0.13 0.73 -0.75 4.62 4.64 3fpqA1 PHE 168 HB2 -0.05 0.03 0.02 -0.04 3.15 3.11 3fpqA1 PHE 168 HB3 -0.04 0.11 -0.05 -0.04 3.06 3.04 3fpqA1 PHE 168 HD2 -0.01 0.11 -0.10 -0.04 7.28 7.23 3fpqA1 PHE 168 HE2 0.01 -0.06 -0.08 -0.04 7.38 7.21 3fpqA1 PHE 168 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.22 3fpqA1 ILE 169 H 0.02 0.52 0.09 -0.55 8.25 8.34 3fpqA1 ILE 169 HA -0.24 0.32 1.06 -0.75 4.18 4.56 3fpqA1 ILE 169 HB -0.25 0.04 -0.05 -0.04 1.89 1.59 3fpqA1 ILE 169 HG12 -0.00 -0.01 -0.39 -0.04 1.49 1.06 3fpqA1 ILE 169 HG13 0.06 -0.11 -0.34 -0.04 1.21 0.77 3fpqA1 ILE 169 HG23 -0.79 -0.02 -0.33 -0.04 0.93 -0.25 3fpqA1 ILE 169 HD13 0.24 0.05 -0.21 -0.04 0.88 0.92 3fpqA1 THR 170 H -0.03 0.53 0.24 -0.55 8.28 8.47 3fpqA1 THR 170 HA 0.03 0.16 0.46 -0.75 4.39 4.29 3fpqA1 THR 170 HB 0.04 0.02 0.11 -0.04 4.32 4.44 3fpqA1 THR 170 HG23 0.01 0.07 -0.08 -0.04 1.22 1.18 3fpqA1 GLY 171 H 0.08 0.24 -0.15 -0.55 8.43 8.06 3fpqA1 GLY 171 HA2 0.11 0.17 0.28 -0.51 4.01 4.06 3fpqA1 GLY 171 HA3 0.11 0.04 0.34 -0.51 4.01 3.98 3fpqA1 PRO 172 HA 0.42 0.14 0.38 -0.51 4.44 4.86 3fpqA1 PRO 172 HB2 0.12 0.05 0.01 -0.04 2.28 2.41 3fpqA1 PRO 172 HB3 0.27 0.06 0.11 -0.04 2.02 2.42 3fpqA1 PRO 172 HG2 0.11 0.02 0.03 -0.04 2.03 2.15 3fpqA1 PRO 172 HG3 0.14 0.07 0.07 -0.04 2.03 2.27 3fpqA1 PRO 172 HD2 0.12 0.07 0.14 -0.04 3.68 3.98 3fpqA1 PRO 172 HD3 0.14 0.19 0.17 -0.04 3.65 4.11 3fpqA1 THR 173 H 0.17 0.03 -0.43 -0.55 8.28 7.50 3fpqA1 THR 173 HA 0.17 0.27 0.73 -0.75 4.39 4.80 3fpqA1 THR 173 HB 0.03 0.01 0.18 -0.04 4.32 4.50 3fpqA1 THR 173 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.04 3fpqA1 GLY 174 H 0.31 0.54 -0.30 -0.55 8.43 8.43 3fpqA1 GLY 174 HA2 0.15 0.16 0.56 -0.51 4.01 4.36 3fpqA1 GLY 174 HA3 0.14 -0.11 0.29 -0.51 4.01 3.82 3fpqA1 SER 175 H 0.08 0.07 0.17 -0.55 8.46 8.23 3fpqA1 SER 175 HA 0.23 0.19 0.71 -0.75 4.49 4.87 3fpqA1 SER 175 HB2 0.04 0.09 0.09 -0.04 3.95 4.13 3fpqA1 SER 175 HB3 0.08 -0.01 -0.00 -0.04 3.93 3.96 3fpqA1 VAL 176 H -0.11 0.14 0.16 -0.55 8.24 7.88 3fpqA1 VAL 176 HA -0.32 0.35 1.08 -0.75 4.13 4.49 3fpqA1 VAL 176 HB -0.31 -0.00 -0.07 -0.04 2.12 1.69 3fpqA1 VAL 176 HG13 -1.47 -0.00 -0.24 -0.04 0.97 -0.78 3fpqA1 VAL 176 HG23 -0.18 -0.01 0.01 -0.04 0.95 0.73 3fpqA1 LYS 177 H -0.05 0.77 0.24 -0.55 8.42 8.82 3fpqA1 LYS 177 HA 0.01 0.16 0.57 -0.75 4.32 4.32 3fpqA1 LYS 177 HB2 0.04 -0.04 -0.13 -0.04 1.87 1.70 3fpqA1 LYS 177 HB3 0.03 -0.06 -0.45 -0.04 1.79 1.27 3fpqA1 LYS 177 HG2 0.00 0.26 -0.14 -0.04 1.46 1.54 3fpqA1 LYS 177 HG3 -0.01 -0.08 -0.46 -0.04 1.46 0.88 3fpqA1 LYS 177 HD2 -0.01 -0.08 -0.20 -0.04 1.69 1.37 3fpqA1 LYS 177 HD3 -0.01 0.10 -0.30 -0.04 1.68 1.43 3fpqA1 LYS 177 HE2 0.00 -0.05 -0.11 -0.04 2.99 2.79 3fpqA1 LYS 177 HE3 0.00 -0.06 -0.07 -0.04 2.99 2.82 3fpqA1 ILE 178 H 0.04 0.81 0.24 -0.55 8.25 8.78 3fpqA1 ILE 178 HA 0.05 0.08 0.83 -0.75 4.18 4.39 3fpqA1 ILE 178 HB 0.06 -0.01 0.21 -0.04 1.89 2.11 3fpqA1 ILE 178 HG12 -0.04 -0.03 0.05 -0.04 1.49 1.43 3fpqA1 ILE 178 HG13 -0.01 0.10 0.13 -0.04 1.21 1.39 3fpqA1 ILE 178 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 3fpqA1 ILE 178 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 3fpqA1 GLY 179 H 0.24 0.72 0.39 -0.55 8.43 9.23 3fpqA1 GLY 179 HA2 0.16 0.16 0.94 -0.51 4.01 4.76 3fpqA1 GLY 179 HA3 0.36 0.02 0.30 -0.51 4.01 4.18 3fpqA1 ASP 180 H 0.15 0.15 0.11 -0.55 8.40 8.27 3fpqA1 ASP 180 HA 0.12 -0.05 0.30 -0.75 4.63 4.25 3fpqA1 ASP 180 HB2 0.22 0.22 -0.18 -0.04 2.71 2.93 3fpqA1 ASP 180 HB3 0.12 -0.06 0.12 -0.04 2.70 2.84 3fpqA1 LEU 181 H 0.06 0.14 -0.22 -0.55 8.37 7.80 3fpqA1 LEU 181 HA -0.47 0.14 0.27 -0.75 4.35 3.54 3fpqA1 LEU 181 HB2 -0.05 -0.03 0.01 -0.04 1.64 1.54 3fpqA1 LEU 181 HB3 -0.14 0.08 -0.11 -0.04 1.64 1.43 3fpqA1 LEU 181 HG 0.03 -0.02 -0.09 -0.04 1.64 1.52 3fpqA1 LEU 181 HD13 0.15 0.03 -0.23 -0.04 0.93 0.84 3fpqA1 LEU 181 HD23 0.04 0.02 -0.07 -0.04 0.89 0.84 3fpqA1 GLY 182 H -0.02 0.02 -0.20 -0.55 8.43 7.69 3fpqA1 GLY 182 HA2 -0.24 0.21 0.51 -0.51 4.01 3.97 3fpqA1 GLY 182 HA3 -0.07 0.06 0.19 -0.51 4.01 3.68 3fpqA1 LEU 183 H 0.05 0.02 -0.28 -0.55 8.37 7.61 3fpqA1 LEU 183 HA 0.20 0.05 0.31 -0.75 4.35 4.16 3fpqA1 LEU 183 HB2 0.07 0.13 0.00 -0.04 1.64 1.80 3fpqA1 LEU 183 HB3 0.09 0.01 -0.04 -0.04 1.64 1.67 3fpqA1 LEU 183 HG 0.15 -0.08 -0.05 -0.04 1.64 1.62 3fpqA1 LEU 183 HD13 0.09 0.00 -0.09 -0.04 0.93 0.89 3fpqA1 LEU 183 HD23 0.24 0.01 -0.13 -0.04 0.89 0.97 3fpqA1 ALA 184 H -0.17 0.30 -0.65 -0.55 8.40 7.34 3fpqA1 ALA 184 HA -0.09 0.02 0.24 -0.75 4.34 3.76 3fpqA1 ALA 184 HB3 -0.26 0.04 0.05 -0.04 1.41 1.19 3fpqA1 THR 185 H -0.32 0.49 -0.62 -0.55 8.28 7.28 3fpqA1 THR 185 HA -0.21 0.08 0.45 -0.75 4.39 3.96 3fpqA1 THR 185 HB -0.40 0.11 0.07 -0.04 4.32 4.06 3fpqA1 THR 185 HG23 -0.82 0.00 -0.11 -0.04 1.22 0.25 3fpqA1 LEU 186 H -0.18 0.64 -0.44 -0.55 8.37 7.84 3fpqA1 LEU 186 HA -0.24 0.09 0.78 -0.75 4.35 4.22 3fpqA1 LEU 186 HB2 -0.11 0.19 0.05 -0.04 1.64 1.74 3fpqA1 LEU 186 HB3 -0.46 -0.05 0.13 -0.04 1.64 1.21 3fpqA1 LEU 186 HG 0.11 0.01 -0.12 -0.04 1.64 1.59 3fpqA1 LEU 186 HD13 -0.26 -0.02 -0.07 -0.04 0.93 0.55 3fpqA1 LEU 186 HD23 -0.21 0.01 -0.09 -0.04 0.89 0.56 3fpqA1 LYS 187 H -0.14 0.40 -0.35 -0.55 8.42 7.78 3fpqA1 LYS 187 HA -0.05 0.05 0.22 -0.75 4.32 3.79 3fpqA1 LYS 187 HB2 -0.08 0.06 0.07 -0.04 1.87 1.89 3fpqA1 LYS 187 HB3 -0.10 -0.05 0.05 -0.04 1.79 1.65 3fpqA1 LYS 187 HG2 -0.07 -0.07 -0.25 -0.04 1.46 1.03 3fpqA1 LYS 187 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 3fpqA1 LYS 187 HD2 -0.07 0.07 0.00 -0.04 1.69 1.66 3fpqA1 LYS 187 HD3 -0.09 -0.09 -0.03 -0.04 1.68 1.42 3fpqA1 LYS 187 HE2 -0.07 0.11 0.06 -0.04 2.99 3.05 3fpqA1 LYS 187 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.77 3fpqA1 ARG 188 H -0.20 0.07 -0.32 -0.55 8.46 7.46 3fpqA1 ARG 188 HA -0.38 -0.06 0.24 -0.75 4.34 3.39 3fpqA1 ARG 188 HB2 -0.29 0.22 -0.30 -0.04 1.90 1.48 3fpqA1 ARG 188 HB3 -1.11 -0.07 0.12 -0.04 1.80 0.70 3fpqA1 ARG 188 HG2 -0.96 -0.08 -0.02 -0.04 1.67 0.57 3fpqA1 ARG 188 HG3 -0.40 0.05 -0.30 -0.04 1.67 0.98 3fpqA1 ARG 188 HD2 -0.08 0.08 -0.05 -0.04 3.22 3.13 3fpqA1 ARG 188 HD3 -0.71 -0.02 -0.01 -0.04 3.22 2.43 3fpqA1 ALA 189 H -0.06 0.04 -0.17 -0.55 8.40 7.65 3fpqA1 ALA 189 HA -0.03 0.18 0.21 -0.75 4.34 3.95 3fpqA1 ALA 189 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 3fpqA1 SER 190 H 0.12 -0.08 -0.30 -0.55 8.46 7.65 3fpqA1 SER 190 HA 0.15 0.36 0.68 -0.75 4.49 4.92 3fpqA1 SER 190 HB2 0.11 0.00 0.14 -0.04 3.95 4.16 3fpqA1 SER 190 HB3 0.11 -0.01 -0.07 -0.04 3.93 3.92 3fpqA1 PHE 191 H 0.32 0.45 -0.40 -0.55 8.34 8.16 3fpqA1 PHE 191 HA 0.02 -0.04 0.53 -0.75 4.62 4.37 3fpqA1 PHE 191 HB2 0.04 0.26 0.09 -0.04 3.15 3.51 3fpqA1 PHE 191 HB3 0.04 0.20 -0.08 -0.04 3.06 3.18 3fpqA1 PHE 191 HD2 0.04 -0.02 -0.10 -0.04 7.28 7.16 3fpqA1 PHE 191 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.34 3fpqA1 PHE 191 HZ 0.02 -0.08 0.01 -0.04 7.32 7.23 3fpqA1 ALA 192 H -0.01 0.04 0.17 -0.55 8.40 8.05 3fpqA1 ALA 192 HA 0.04 0.08 0.71 -0.75 4.34 4.42 3fpqA1 ALA 192 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 3fpqA1 LYS 193 H 0.05 0.20 0.18 -0.55 8.42 8.30 3fpqA1 LYS 193 HA 0.08 0.12 0.79 -0.75 4.32 4.56 3fpqA1 LYS 193 HB2 0.07 -0.01 0.00 -0.04 1.87 1.89 3fpqA1 LYS 193 HB3 0.05 0.00 0.06 -0.04 1.79 1.87 3fpqA1 LYS 193 HG2 0.13 -0.02 -0.07 -0.04 1.46 1.46 3fpqA1 LYS 193 HG3 0.15 0.15 -0.60 -0.04 1.46 1.12 3fpqA1 LYS 193 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.65 3fpqA1 LYS 193 HD3 0.05 -0.08 -0.01 -0.04 1.68 1.59 3fpqA1 LYS 193 HE2 0.03 -0.11 -0.01 -0.04 2.99 2.85 3fpqA1 LYS 193 HE3 0.10 0.13 -0.02 -0.04 2.99 3.17 3fpqA1 ALA 194 H 0.03 0.14 0.12 -0.55 8.40 8.15 3fpqA1 ALA 194 HA 0.02 0.03 0.45 -0.75 4.34 4.08 3fpqA1 ALA 194 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 3fpqA1 VAL 195 H 0.01 0.12 0.14 -0.55 8.24 7.96 3fpqA1 VAL 195 HA 0.02 0.12 0.69 -0.75 4.13 4.20 3fpqA1 VAL 195 HB 0.01 -0.02 0.27 -0.04 2.12 2.34 3fpqA1 VAL 195 HG13 0.02 -0.00 0.06 -0.04 0.97 1.00 3fpqA1 VAL 195 HG23 0.02 -0.02 0.09 -0.04 0.95 1.00 3fpqA1 ILE 196 H 0.01 0.52 0.05 -0.55 8.25 8.28 3fpqA1 ILE 196 HA 0.01 0.07 0.50 -0.75 4.18 4.00 3fpqA1 ILE 196 HB -0.00 0.09 0.03 -0.04 1.89 1.96 3fpqA1 ILE 196 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.34 3fpqA1 ILE 196 HG13 -0.01 0.04 -0.31 -0.04 1.21 0.88 3fpqA1 ILE 196 HG23 -0.01 -0.04 -0.28 -0.04 0.93 0.56 3fpqA1 ILE 196 HD13 -0.00 -0.05 0.07 -0.04 0.88 0.86 3fpqA1 GLY 197 H -0.00 0.07 0.11 -0.55 8.43 8.07 3fpqA1 GLY 197 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 3fpqA1 GLY 197 HA3 -0.02 0.11 0.58 -0.51 4.01 4.17 3fpqA1 THR 198 H -0.04 0.08 0.12 -0.55 8.28 7.89 3fpqA1 THR 198 HA 0.03 0.17 0.47 -0.75 4.39 4.31 3fpqA1 THR 198 HB -0.13 -0.06 0.12 -0.04 4.32 4.21 3fpqA1 THR 198 HG23 0.04 0.06 -0.13 -0.04 1.22 1.14 3fpqA1 PRO 199 HA 0.07 0.02 0.39 -0.51 4.44 4.42 3fpqA1 PRO 199 HB2 0.13 0.05 -0.39 -0.04 2.28 2.02 3fpqA1 PRO 199 HB3 0.08 -0.21 -0.14 -0.04 2.02 1.71 3fpqA1 PRO 199 HG2 0.15 0.11 -0.13 -0.04 2.03 2.13 3fpqA1 PRO 199 HG3 0.09 -0.03 -0.51 -0.04 2.03 1.54 3fpqA1 PRO 199 HD2 0.10 0.06 0.17 -0.04 3.68 3.96 3fpqA1 PRO 199 HD3 0.06 0.27 0.13 -0.04 3.65 4.07 3fpqA1 GLU 200 H 0.09 0.08 0.16 -0.55 8.60 8.38 3fpqA1 GLU 200 HA 0.22 0.21 0.91 -0.75 4.29 4.87 3fpqA1 GLU 200 HB2 0.00 -0.02 0.06 -0.04 2.09 2.09 3fpqA1 GLU 200 HB3 -0.10 0.14 0.06 -0.04 1.99 2.04 3fpqA1 GLU 200 HG2 -0.07 0.02 -0.15 -0.04 2.34 2.09 3fpqA1 GLU 200 HG3 -0.02 0.09 -0.12 -0.04 2.34 2.24 3fpqA1 PHE 201 H -0.50 0.17 0.03 -0.55 8.34 7.48 3fpqA1 PHE 201 HA 0.15 0.18 0.62 -0.75 4.62 4.82 3fpqA1 PHE 201 HB2 0.19 0.08 0.01 -0.04 3.15 3.40 3fpqA1 PHE 201 HB3 0.06 -0.04 -0.07 -0.04 3.06 2.98 3fpqA1 PHE 201 HD2 0.19 0.07 -0.16 -0.04 7.28 7.34 3fpqA1 PHE 201 HE2 -0.61 0.08 -0.05 -0.04 7.38 6.75 3fpqA1 PHE 201 HZ -0.23 -0.01 -0.01 -0.04 7.32 7.03 3fpqA1 ALA 203 HA -1.42 0.05 0.21 -0.75 4.34 2.43 3fpqA1 ALA 203 HB3 -0.32 -0.03 0.05 -0.04 1.41 1.07 3fpqA1 PRO 204 HA 0.22 0.05 0.34 -0.51 4.44 4.54 3fpqA1 PRO 204 HB2 -0.02 -0.05 0.09 -0.04 2.28 2.26 3fpqA1 PRO 204 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 3fpqA1 PRO 204 HG2 -0.04 0.24 0.20 -0.04 2.03 2.39 3fpqA1 PRO 204 HG3 -0.03 0.13 0.04 -0.04 2.03 2.13 3fpqA1 PRO 204 HD2 -0.36 0.10 0.17 -0.04 3.68 3.54 3fpqA1 PRO 204 HD3 -0.45 0.13 0.12 -0.04 3.65 3.41 3fpqA1 GLU 205 H -0.04 0.09 -0.22 -0.55 8.60 7.89 3fpqA1 GLU 205 HA 0.06 0.08 0.24 -0.75 4.29 3.92 3fpqA1 GLU 205 HB2 0.03 0.14 0.10 -0.04 2.09 2.32 3fpqA1 GLU 205 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 3fpqA1 GLU 205 HG2 0.03 0.01 -0.10 -0.04 2.34 2.23 3fpqA1 GLU 205 HG3 0.04 -0.00 0.04 -0.04 2.34 2.37 3fpqA1 TYR 207 HA 0.08 0.07 0.21 -0.75 4.56 4.17 3fpqA1 TYR 207 HB2 0.19 0.10 -0.01 -0.04 3.06 3.30 3fpqA1 TYR 207 HB3 0.18 -0.07 -0.01 -0.04 2.98 3.04 3fpqA1 TYR 207 HD2 0.08 0.12 0.10 -0.04 7.15 7.41 3fpqA1 TYR 207 HE2 0.06 -0.03 -0.05 -0.04 6.85 6.79 3fpqA1 GLU 208 H 0.14 0.43 -0.42 -0.55 8.60 8.21 3fpqA1 GLU 208 HA 0.10 0.13 0.74 -0.75 4.29 4.51 3fpqA1 GLU 208 HB2 0.07 0.05 0.09 -0.04 2.09 2.26 3fpqA1 GLU 208 HB3 0.06 -0.07 0.16 -0.04 1.99 2.09 3fpqA1 GLU 208 HG2 0.16 0.07 -0.17 -0.04 2.34 2.36 3fpqA1 GLU 208 HG3 0.08 -0.04 -0.02 -0.04 2.34 2.32 3fpqA1 GLU 209 H 0.08 0.22 -0.15 -0.55 8.60 8.21 3fpqA1 GLU 209 HA 0.12 -0.00 0.20 -0.75 4.29 3.85 3fpqA1 GLU 209 HB2 0.04 0.17 0.18 -0.04 2.09 2.44 3fpqA1 GLU 209 HB3 0.07 -0.07 0.17 -0.04 1.99 2.12 3fpqA1 GLU 209 HG2 0.08 0.05 -0.44 -0.04 2.34 1.99 3fpqA1 GLU 209 HG3 0.07 0.01 -0.15 -0.04 2.34 2.22 3fpqA1 LYS 210 H 0.06 0.52 -0.24 -0.55 8.42 8.20 3fpqA1 LYS 210 HA -0.08 0.21 0.94 -0.75 4.32 4.63 3fpqA1 LYS 210 HB2 0.01 -0.02 0.19 -0.04 1.87 2.01 3fpqA1 LYS 210 HB3 -0.02 -0.06 0.10 -0.04 1.79 1.77 3fpqA1 LYS 210 HG2 0.02 0.15 -0.19 -0.04 1.46 1.39 3fpqA1 LYS 210 HG3 0.01 -0.07 -0.00 -0.04 1.46 1.35 3fpqA1 LYS 210 HD2 -0.04 0.07 -0.10 -0.04 1.69 1.58 3fpqA1 LYS 210 HD3 -0.01 0.08 -0.06 -0.04 1.68 1.65 3fpqA1 LYS 210 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.88 3fpqA1 LYS 210 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 3fpqA1 TYR 211 H -0.25 0.26 -0.14 -0.55 8.29 7.61 3fpqA1 TYR 211 HA -0.02 0.10 0.70 -0.75 4.56 4.58 3fpqA1 TYR 211 HB2 -0.02 -0.01 0.06 -0.04 3.06 3.04 3fpqA1 TYR 211 HB3 -0.03 0.02 -0.10 -0.04 2.98 2.83 3fpqA1 TYR 211 HD2 -0.04 -0.04 -0.31 -0.04 7.15 6.72 3fpqA1 TYR 211 HE2 -0.05 -0.01 -0.09 -0.04 6.85 6.66 3fpqA1 ASP 212 H 0.12 0.07 0.15 -0.55 8.40 8.19 3fpqA1 ASP 212 HA 0.11 0.24 0.22 -0.75 4.63 4.45 3fpqA1 ASP 212 HB2 -0.03 -0.08 0.26 -0.04 2.71 2.82 3fpqA1 ASP 212 HB3 -0.03 0.18 0.14 -0.04 2.70 2.95 3fpqA1 GLU 213 H -0.08 0.26 0.15 -0.55 8.60 8.38 3fpqA1 GLU 213 HA -0.34 0.07 0.41 -0.75 4.29 3.68 3fpqA1 GLU 213 HB2 -0.13 -0.00 0.13 -0.04 2.09 2.05 3fpqA1 GLU 213 HB3 -0.30 0.00 0.03 -0.04 1.99 1.69 3fpqA1 GLU 213 HG2 -0.33 0.07 0.08 -0.04 2.34 2.12 3fpqA1 GLU 213 HG3 -0.79 0.04 0.08 -0.04 2.34 1.63 3fpqA1 SER 214 H 0.01 0.08 -0.29 -0.55 8.46 7.70 3fpqA1 SER 214 HA 0.08 0.11 0.40 -0.75 4.49 4.33 3fpqA1 SER 214 HB2 0.08 0.16 0.15 -0.04 3.95 4.29 3fpqA1 SER 214 HB3 0.04 0.05 0.09 -0.04 3.93 4.08 3fpqA1 VAL 215 H 0.06 0.44 -0.27 -0.55 8.24 7.92 3fpqA1 VAL 215 HA 0.09 0.14 0.59 -0.75 4.13 4.19 3fpqA1 VAL 215 HB 0.07 -0.10 0.13 -0.04 2.12 2.18 3fpqA1 VAL 215 HG13 -0.08 0.05 -0.06 -0.04 0.97 0.84 3fpqA1 VAL 215 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 3fpqA1 ASP 216 H 0.09 0.30 -0.14 -0.55 8.40 8.10 3fpqA1 ASP 216 HA 0.13 0.05 0.53 -0.75 4.63 4.58 3fpqA1 ASP 216 HB2 0.29 0.21 0.18 -0.04 2.71 3.35 3fpqA1 ASP 216 HB3 0.17 0.03 0.04 -0.04 2.70 2.89 3fpqA1 VAL 217 H 0.16 0.21 -0.19 -0.55 8.24 7.87 3fpqA1 VAL 217 HA 0.15 0.01 0.50 -0.75 4.13 4.04 3fpqA1 VAL 217 HB 0.15 0.14 0.19 -0.04 2.12 2.56 3fpqA1 VAL 217 HG13 0.17 0.08 -0.07 -0.04 0.97 1.12 3fpqA1 VAL 217 HG23 0.10 0.01 -0.01 -0.04 0.95 1.01 3fpqA1 TYR 218 H 0.26 0.39 -0.08 -0.55 8.29 8.31 3fpqA1 TYR 218 HA 0.10 0.24 0.37 -0.75 4.56 4.51 3fpqA1 TYR 218 HB2 0.07 0.03 0.16 -0.04 3.06 3.27 3fpqA1 TYR 218 HB3 0.08 0.05 0.19 -0.04 2.98 3.26 3fpqA1 TYR 218 HD2 0.08 0.07 -0.21 -0.04 7.15 7.05 3fpqA1 TYR 218 HE2 0.14 0.03 -0.17 -0.04 6.85 6.81 3fpqA1 ALA 219 H 0.28 0.35 -0.24 -0.55 8.40 8.24 3fpqA1 ALA 219 HA 0.22 0.07 0.30 -0.75 4.34 4.17 3fpqA1 ALA 219 HB3 0.15 0.02 0.07 -0.04 1.41 1.62 3fpqA1 PHE 220 H 0.25 0.47 -0.26 -0.55 8.34 8.25 3fpqA1 PHE 220 HA 0.00 -0.08 0.42 -0.75 4.62 4.21 3fpqA1 PHE 220 HB2 -0.00 -0.09 0.07 -0.04 3.15 3.08 3fpqA1 PHE 220 HB3 0.02 0.11 0.16 -0.04 3.06 3.31 3fpqA1 PHE 220 HD2 -0.01 0.01 -0.14 -0.04 7.28 7.10 3fpqA1 PHE 220 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.27 3fpqA1 PHE 220 HZ 0.10 -0.04 -0.13 -0.04 7.32 7.21 3fpqA1 GLY 221 H 0.13 0.53 -0.29 -0.55 8.43 8.25 3fpqA1 GLY 221 HA2 -0.14 -0.08 0.23 -0.51 4.01 3.51 3fpqA1 GLY 221 HA3 -0.06 0.00 0.20 -0.51 4.01 3.64 3fpqA1 CYS 223 HA -0.00 -0.23 0.18 -0.75 4.58 3.77 3fpqA1 CYS 223 HB2 -0.17 0.20 0.07 -0.04 2.97 3.03 3fpqA1 CYS 223 HB3 -0.08 -0.14 0.00 -0.04 2.97 2.71 3fpqA1 LEU 225 HA -0.08 -0.11 0.31 -0.75 4.35 3.72 3fpqA1 LEU 225 HB2 -0.08 0.06 0.08 -0.04 1.64 1.65 3fpqA1 LEU 225 HB3 -0.13 -0.01 -0.11 -0.04 1.64 1.35 3fpqA1 LEU 225 HG -0.10 -0.03 -0.38 -0.04 1.64 1.08 3fpqA1 LEU 225 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 3fpqA1 LEU 225 HD23 -0.14 -0.04 -0.12 -0.04 0.89 0.54 3fpqA1 GLU 226 H -0.05 0.25 -0.95 -0.55 8.60 7.30 3fpqA1 GLU 226 HA 0.01 0.09 0.36 -0.75 4.29 3.99 3fpqA1 GLU 226 HB2 0.06 -0.02 0.06 -0.04 2.09 2.15 3fpqA1 GLU 226 HB3 0.04 0.20 0.12 -0.04 1.99 2.31 3fpqA1 GLU 226 HG2 0.09 -0.04 0.01 -0.04 2.34 2.37 3fpqA1 GLU 226 HG3 0.11 0.07 -0.16 -0.04 2.34 2.32 3fpqA1 ALA 228 HA -0.01 -0.13 0.29 -0.75 4.34 3.74 3fpqA1 ALA 228 HB3 -0.07 -0.01 0.06 -0.04 1.41 1.35 3fpqA1 THR 229 H -0.00 0.36 -1.15 -0.55 8.28 6.93 3fpqA1 THR 229 HA -0.02 0.15 0.94 -0.75 4.39 4.71 3fpqA1 THR 229 HB -0.02 -0.12 -0.01 -0.04 4.32 4.13 3fpqA1 THR 229 HG23 -0.06 0.03 -0.27 -0.04 1.22 0.88 3fpqA1 SER 230 H 0.03 0.50 0.40 -0.55 8.46 8.85 3fpqA1 SER 230 HA 0.07 0.02 0.38 -0.75 4.49 4.20 3fpqA1 SER 230 HB2 0.03 0.09 -0.17 -0.04 3.95 3.86 3fpqA1 SER 230 HB3 0.05 -0.07 0.30 -0.04 3.93 4.17 3fpqA1 GLU 231 H 0.04 0.25 -0.14 -0.55 8.60 8.21 3fpqA1 GLU 231 HA 0.08 0.09 0.46 -0.75 4.29 4.17 3fpqA1 GLU 231 HB2 0.06 -0.04 -0.05 -0.04 2.09 2.03 3fpqA1 GLU 231 HB3 0.05 0.11 0.04 -0.04 1.99 2.15 3fpqA1 GLU 231 HG2 0.01 0.26 -0.36 -0.04 2.34 2.21 3fpqA1 GLU 231 HG3 0.00 -0.10 -0.26 -0.04 2.34 1.95 3fpqA1 TYR 232 H 0.22 0.12 0.07 -0.55 8.29 8.15 3fpqA1 TYR 232 HA 0.12 0.14 0.66 -0.75 4.56 4.73 3fpqA1 TYR 232 HB2 0.07 -0.05 0.08 -0.04 3.06 3.12 3fpqA1 TYR 232 HB3 0.10 -0.03 0.09 -0.04 2.98 3.10 3fpqA1 TYR 232 HD2 0.14 -0.05 -0.06 -0.04 7.15 7.14 3fpqA1 TYR 232 HE2 0.01 0.12 0.02 -0.04 6.85 6.95 3fpqA1 PRO 233 HA -0.19 -0.12 0.31 -0.51 4.44 3.93 3fpqA1 PRO 233 HB2 -0.77 0.05 -0.09 -0.04 2.28 1.43 3fpqA1 PRO 233 HB3 -0.56 -0.04 0.01 -0.04 2.02 1.39 3fpqA1 PRO 233 HG2 -0.39 0.14 -0.04 -0.04 2.03 1.69 3fpqA1 PRO 233 HG3 -0.23 0.08 -0.08 -0.04 2.03 1.76 3fpqA1 PRO 233 HD2 -0.38 0.08 0.14 -0.04 3.68 3.48 3fpqA1 PRO 233 HD3 -0.05 0.23 0.25 -0.04 3.65 4.04 3fpqA1 TYR 234 H -0.25 -0.06 0.17 -0.55 8.29 7.59 3fpqA1 TYR 234 HA 0.01 -0.13 0.36 -0.75 4.56 4.04 3fpqA1 TYR 234 HB2 0.12 0.34 -0.02 -0.04 3.06 3.46 3fpqA1 TYR 234 HB3 0.09 -0.07 0.16 -0.04 2.98 3.12 3fpqA1 TYR 234 HD2 -0.13 0.00 -0.14 -0.04 7.15 6.84 3fpqA1 TYR 234 HE2 -0.16 0.12 -0.19 -0.04 6.85 6.57 3fpqA1 SER 235 H 0.09 0.15 -0.11 -0.55 8.46 8.04 3fpqA1 SER 235 HA 0.17 0.20 0.36 -0.75 4.49 4.47 3fpqA1 SER 235 HB2 0.10 0.01 0.08 -0.04 3.95 4.09 3fpqA1 SER 235 HB3 0.13 0.16 0.07 -0.04 3.93 4.25 3fpqA1 GLU 236 H 0.10 -0.13 -0.50 -0.55 8.60 7.52 3fpqA1 GLU 236 HA 0.06 0.12 0.46 -0.75 4.29 4.18 3fpqA1 GLU 236 HB2 0.06 0.03 0.06 -0.04 2.09 2.20 3fpqA1 GLU 236 HB3 0.05 -0.03 0.04 -0.04 1.99 2.00 3fpqA1 GLU 236 HG2 0.13 0.10 -0.18 -0.04 2.34 2.35 3fpqA1 GLU 236 HG3 0.08 0.04 -0.04 -0.04 2.34 2.38 3fpqA1 CYS 237 H 0.14 0.59 -0.33 -0.55 8.50 8.35 3fpqA1 CYS 237 HA 0.07 0.05 0.69 -0.75 4.58 4.63 3fpqA1 CYS 237 HB2 0.13 0.23 0.04 -0.04 2.97 3.33 3fpqA1 CYS 237 HB3 0.07 -0.14 0.03 -0.04 2.97 2.88 3fpqA1 GLN 238 H 0.05 0.03 0.18 -0.55 8.47 8.19 3fpqA1 GLN 238 HA 0.06 0.31 0.84 -0.75 4.36 4.81 3fpqA1 GLN 238 HB2 0.04 -0.08 0.08 -0.04 2.15 2.14 3fpqA1 GLN 238 HB3 0.04 0.01 0.11 -0.04 2.02 2.13 3fpqA1 GLN 238 HG2 0.03 -0.02 0.01 -0.04 2.40 2.38 3fpqA1 GLN 238 HG3 0.04 0.13 -0.16 -0.04 2.39 2.37 3fpqA1 GLN 238 HE21 0.04 -0.00 0.07 -0.04 6.97 7.03 3fpqA1 GLN 238 HE22 0.04 0.10 -0.09 -0.04 7.69 7.70 3fpqA1 ASN 239 H 0.05 0.05 0.08 -0.55 8.53 8.17 3fpqA1 ASN 239 HA 0.05 0.30 0.56 -0.75 4.76 4.91 3fpqA1 ASN 239 HB2 0.03 -0.03 0.18 -0.04 2.88 3.03 3fpqA1 ASN 239 HB3 0.03 0.19 -0.09 -0.04 2.79 2.88 3fpqA1 ASN 239 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 3fpqA1 ASN 239 HD22 0.02 0.11 -0.07 -0.04 7.74 7.76 3fpqA1 ALA 240 H 0.05 0.25 0.15 -0.55 8.40 8.31 3fpqA1 ALA 240 HA 0.10 0.16 0.32 -0.75 4.34 4.16 3fpqA1 ALA 240 HB3 0.10 0.05 0.14 -0.04 1.41 1.65 3fpqA1 ALA 241 H 0.03 0.04 -0.23 -0.55 8.40 7.69 3fpqA1 ALA 241 HA 0.01 0.20 0.58 -0.75 4.34 4.37 3fpqA1 ALA 241 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 3fpqA1 GLN 242 H 0.03 0.08 -0.12 -0.55 8.47 7.91 3fpqA1 GLN 242 HA 0.02 0.09 0.46 -0.75 4.36 4.17 3fpqA1 GLN 242 HB2 0.03 0.10 0.18 -0.04 2.15 2.42 3fpqA1 GLN 242 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 3fpqA1 GLN 242 HG2 0.02 0.06 0.04 -0.04 2.40 2.49 3fpqA1 GLN 242 HG3 0.03 -0.07 0.05 -0.04 2.39 2.36 3fpqA1 GLN 242 HE21 0.03 0.04 0.05 -0.04 6.97 7.05 3fpqA1 GLN 242 HE22 0.02 0.04 0.03 -0.04 7.69 7.74 3fpqA1 ILE 243 H 0.02 0.32 -0.16 -0.55 8.25 7.87 3fpqA1 ILE 243 HA -0.26 0.02 0.40 -0.75 4.18 3.59 3fpqA1 ILE 243 HB 0.05 0.08 0.04 -0.04 1.89 2.02 3fpqA1 ILE 243 HG12 -0.12 -0.06 -0.06 -0.04 1.49 1.21 3fpqA1 ILE 243 HG13 0.04 -0.06 -0.07 -0.04 1.21 1.08 3fpqA1 ILE 243 HG23 -0.15 0.01 -0.22 -0.04 0.93 0.53 3fpqA1 ILE 243 HD13 0.22 0.01 -0.41 -0.04 0.88 0.65 3fpqA1 TYR 244 H 0.08 0.46 -0.25 -0.55 8.29 8.03 3fpqA1 TYR 244 HA -0.30 0.04 0.39 -0.75 4.56 3.94 3fpqA1 TYR 244 HB2 -0.35 0.10 0.18 -0.04 3.06 2.95 3fpqA1 TYR 244 HB3 -0.18 0.05 0.22 -0.04 2.98 3.03 3fpqA1 TYR 244 HD2 -1.23 0.04 -0.09 -0.04 7.15 5.83 3fpqA1 TYR 244 HE2 -0.26 0.02 -0.04 -0.04 6.85 6.52 3fpqA1 ARG 245 H 0.03 0.46 -0.25 -0.55 8.46 8.16 3fpqA1 ARG 245 HA -0.13 0.03 0.35 -0.75 4.34 3.83 3fpqA1 ARG 245 HB2 -0.00 0.08 0.13 -0.04 1.90 2.08 3fpqA1 ARG 245 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.71 3fpqA1 ARG 245 HG2 0.09 -0.03 0.01 -0.04 1.67 1.70 3fpqA1 ARG 245 HG3 0.10 0.23 0.07 -0.04 1.67 2.02 3fpqA1 ARG 245 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 3fpqA1 ARG 245 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 3fpqA1 ARG 246 H -0.11 0.40 -0.27 -0.55 8.46 7.92 3fpqA1 ARG 246 HA -0.04 0.02 0.50 -0.75 4.34 4.07 3fpqA1 ARG 246 HB2 -0.16 0.07 0.14 -0.04 1.90 1.91 3fpqA1 ARG 246 HB3 0.08 0.09 -0.01 -0.04 1.80 1.92 3fpqA1 ARG 246 HG2 0.02 -0.05 -0.04 -0.04 1.67 1.56 3fpqA1 ARG 246 HG3 -0.02 0.11 0.01 -0.04 1.67 1.74 3fpqA1 ARG 246 HD2 0.05 -0.03 -0.12 -0.04 3.22 3.08 3fpqA1 ARG 246 HD3 0.17 0.01 -0.10 -0.04 3.22 3.26 3fpqA1 VAL 247 H -0.19 0.68 0.08 -0.55 8.24 8.26 3fpqA1 VAL 247 HA 0.03 0.07 0.39 -0.75 4.13 3.88 3fpqA1 VAL 247 HB -0.05 0.06 0.12 -0.04 2.12 2.21 3fpqA1 VAL 247 HG13 0.11 0.00 -0.11 -0.04 0.97 0.93 3fpqA1 VAL 247 HG23 -0.07 0.02 0.02 -0.04 0.95 0.87 3fpqA1 THR 248 H -0.36 0.61 -0.17 -0.55 8.28 7.82 3fpqA1 THR 248 HA -0.15 0.09 0.55 -0.75 4.39 4.13 3fpqA1 THR 248 HB -0.27 -0.08 0.17 -0.04 4.32 4.10 3fpqA1 THR 248 HG23 -0.62 -0.01 0.04 -0.04 1.22 0.60 3fpqA1 SER 249 H -0.10 0.33 -0.64 -0.55 8.46 7.50 3fpqA1 SER 249 HA -0.05 0.12 0.80 -0.75 4.49 4.60 3fpqA1 SER 249 HB2 -0.04 -0.11 0.18 -0.04 3.95 3.94 3fpqA1 SER 249 HB3 -0.07 0.02 -0.04 -0.04 3.93 3.81 3fpqA1 GLY 250 H -0.04 0.34 -0.09 -0.55 8.43 8.10 3fpqA1 GLY 250 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 3fpqA1 GLY 250 HA3 -0.02 0.00 0.36 -0.51 4.01 3.85 3fpqA1 VAL 251 H 0.00 0.58 -0.06 -0.55 8.24 8.22 3fpqA1 VAL 251 HA 0.00 0.06 0.62 -0.75 4.13 4.05 3fpqA1 VAL 251 HB 0.05 -0.08 0.12 -0.04 2.12 2.16 3fpqA1 VAL 251 HG13 0.07 0.01 -0.17 -0.04 0.97 0.83 3fpqA1 VAL 251 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 3fpqA1 LYS 252 H -0.05 0.09 0.14 -0.55 8.42 8.05 3fpqA1 LYS 252 HA -0.09 0.16 0.32 -0.75 4.32 3.96 3fpqA1 LYS 252 HB2 -0.16 -0.08 0.05 -0.04 1.87 1.64 3fpqA1 LYS 252 HB3 -0.32 0.05 0.04 -0.04 1.79 1.52 3fpqA1 LYS 252 HG2 -0.36 0.08 -0.03 -0.04 1.46 1.11 3fpqA1 LYS 252 HG3 -0.22 0.05 0.01 -0.04 1.46 1.27 3fpqA1 LYS 252 HD2 -0.48 -0.06 0.00 -0.04 1.69 1.11 3fpqA1 LYS 252 HD3 -1.71 -0.01 -0.02 -0.04 1.68 -0.10 3fpqA1 LYS 252 HE2 -0.77 -0.04 -0.01 -0.04 2.99 2.13 3fpqA1 LYS 252 HE3 -0.58 0.07 -0.04 -0.04 2.99 2.41 3fpqA1 PRO 253 HA -0.67 0.06 0.50 -0.51 4.44 3.82 3fpqA1 PRO 253 HB2 -0.53 -0.22 0.05 -0.04 2.28 1.54 3fpqA1 PRO 253 HB3 -1.68 0.11 0.08 -0.04 2.02 0.49 3fpqA1 PRO 253 HG2 -0.28 -0.08 0.03 -0.04 2.03 1.67 3fpqA1 PRO 253 HG3 -0.55 0.18 0.01 -0.04 2.03 1.63 3fpqA1 PRO 253 HD2 -0.35 0.13 0.18 -0.04 3.68 3.60 3fpqA1 PRO 253 HD3 -0.53 0.24 0.13 -0.04 3.65 3.45 3fpqA1 ALA 254 H -0.12 0.08 0.18 -0.55 8.40 7.99 3fpqA1 ALA 254 HA -0.01 0.16 0.32 -0.75 4.34 4.05 3fpqA1 ALA 254 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 3fpqA1 SER 255 H -0.12 -0.05 -0.31 -0.55 8.46 7.43 3fpqA1 SER 255 HA -0.04 0.12 0.27 -0.75 4.49 4.08 3fpqA1 SER 255 HB2 -0.05 0.14 -0.08 -0.04 3.95 3.91 3fpqA1 SER 255 HB3 -0.05 -0.05 -0.07 -0.04 3.93 3.72 3fpqA1 PHE 256 H 0.02 0.35 -0.52 -0.55 8.34 7.64 3fpqA1 PHE 256 HA -0.12 0.09 0.43 -0.75 4.62 4.27 3fpqA1 PHE 256 HB2 -0.17 -0.01 0.06 -0.04 3.15 2.99 3fpqA1 PHE 256 HB3 -0.12 0.08 0.02 -0.04 3.06 3.00 3fpqA1 PHE 256 HD2 -0.09 0.01 -0.07 -0.04 7.28 7.09 3fpqA1 PHE 256 HE2 -0.05 0.00 -0.03 -0.04 7.38 7.26 3fpqA1 PHE 256 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.20 3fpqA1 ASP 257 H 0.02 0.34 -0.26 -0.55 8.40 7.96 3fpqA1 ASP 257 HA -0.21 0.07 0.29 -0.75 4.63 4.03 3fpqA1 ASP 257 HB2 -0.01 0.15 0.10 -0.04 2.71 2.91 3fpqA1 ASP 257 HB3 -0.04 -0.03 0.08 -0.04 2.70 2.67 3fpqA1 LYS 258 H -0.11 0.40 -0.84 -0.55 8.42 7.31 3fpqA1 LYS 258 HA -0.08 0.13 0.73 -0.75 4.32 4.35 3fpqA1 LYS 258 HB2 -0.06 0.18 0.04 -0.04 1.87 1.99 3fpqA1 LYS 258 HB3 -0.05 -0.02 0.10 -0.04 1.79 1.78 3fpqA1 LYS 258 HG2 -0.04 -0.02 -0.07 -0.04 1.46 1.30 3fpqA1 LYS 258 HG3 -0.04 -0.04 -0.17 -0.04 1.46 1.17 3fpqA1 LYS 258 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 3fpqA1 LYS 258 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.65 3fpqA1 LYS 258 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 3fpqA1 LYS 258 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 3fpqA1 VAL 259 H -0.23 0.41 -0.18 -0.55 8.24 7.68 3fpqA1 VAL 259 HA -0.12 0.10 0.54 -0.75 4.13 3.89 3fpqA1 VAL 259 HB -0.32 0.03 0.12 -0.04 2.12 1.91 3fpqA1 VAL 259 HG13 -0.15 -0.03 -0.17 -0.04 0.97 0.57 3fpqA1 VAL 259 HG23 -0.17 0.05 0.02 -0.04 0.95 0.81 3fpqA1 ALA 260 H -0.08 0.18 0.23 -0.55 8.40 8.19 3fpqA1 ALA 260 HA -0.08 0.12 0.21 -0.75 4.34 3.84 3fpqA1 ALA 260 HB3 -0.05 0.00 0.11 -0.04 1.41 1.44 3fpqA1 ILE 261 H -0.09 0.09 -0.01 -0.55 8.25 7.69 3fpqA1 ILE 261 HA -0.06 0.24 0.78 -0.75 4.18 4.39 3fpqA1 ILE 261 HB -0.10 -0.01 0.18 -0.04 1.89 1.92 3fpqA1 ILE 261 HG12 -0.02 -0.01 0.06 -0.04 1.49 1.48 3fpqA1 ILE 261 HG13 -0.03 0.07 0.01 -0.04 1.21 1.22 3fpqA1 ILE 261 HG23 -0.05 -0.07 -0.05 -0.04 0.93 0.71 3fpqA1 ILE 261 HD13 -0.04 -0.01 0.04 -0.04 0.88 0.83 3fpqA1 PRO 262 HA -0.08 0.15 0.31 -0.51 4.44 4.31 3fpqA1 PRO 262 HB2 -0.02 -0.04 0.07 -0.04 2.28 2.24 3fpqA1 PRO 262 HB3 -0.03 0.06 0.07 -0.04 2.02 2.07 3fpqA1 PRO 262 HG2 -0.03 0.02 0.11 -0.04 2.03 2.09 3fpqA1 PRO 262 HG3 -0.04 0.12 0.10 -0.04 2.03 2.17 3fpqA1 PRO 262 HD2 -0.04 0.01 0.26 -0.04 3.68 3.87 3fpqA1 PRO 262 HD3 -0.05 0.46 0.40 -0.04 3.65 4.42 3fpqA1 GLU 263 H -0.06 0.12 -0.17 -0.55 8.60 7.94 3fpqA1 GLU 263 HA -0.02 0.09 0.42 -0.75 4.29 4.02 3fpqA1 GLU 263 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 3fpqA1 GLU 263 HB3 -0.17 0.04 -0.01 -0.04 1.99 1.81 3fpqA1 GLU 263 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 3fpqA1 GLU 263 HG3 0.13 0.01 0.05 -0.04 2.34 2.48 3fpqA1 VAL 264 H -0.23 0.09 -0.19 -0.55 8.24 7.36 3fpqA1 VAL 264 HA -0.52 0.06 0.43 -0.75 4.13 3.34 3fpqA1 VAL 264 HB -0.20 0.06 0.14 -0.04 2.12 2.08 3fpqA1 VAL 264 HG13 -0.18 0.03 -0.08 -0.04 0.97 0.70 3fpqA1 VAL 264 HG23 -0.40 -0.02 0.04 -0.04 0.95 0.53 3fpqA1 LYS 265 H -0.16 0.55 -0.13 -0.55 8.42 8.13 3fpqA1 LYS 265 HA -0.14 0.07 0.42 -0.75 4.32 3.92 3fpqA1 LYS 265 HB2 -0.23 0.07 -0.03 -0.04 1.87 1.63 3fpqA1 LYS 265 HB3 -0.15 0.02 0.04 -0.04 1.79 1.67 3fpqA1 LYS 265 HG2 -0.25 -0.07 -0.14 -0.04 1.46 0.96 3fpqA1 LYS 265 HG3 -0.83 0.01 0.06 -0.04 1.46 0.66 3fpqA1 LYS 265 HD2 -0.39 0.20 -0.01 -0.04 1.69 1.45 3fpqA1 LYS 265 HD3 -0.24 -0.07 -0.07 -0.04 1.68 1.27 3fpqA1 LYS 265 HE2 -0.34 -0.09 -0.07 -0.04 2.99 2.45 3fpqA1 LYS 265 HE3 -1.18 0.06 -0.11 -0.04 2.99 1.72 3fpqA1 GLU 266 H -0.05 0.46 -0.27 -0.55 8.60 8.19 3fpqA1 GLU 266 HA 0.09 0.01 0.39 -0.75 4.29 4.03 3fpqA1 GLU 266 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 3fpqA1 GLU 266 HB3 0.06 0.10 0.20 -0.04 1.99 2.30 3fpqA1 GLU 266 HG2 0.13 -0.02 0.02 -0.04 2.34 2.42 3fpqA1 GLU 266 HG3 0.12 -0.05 -0.00 -0.04 2.34 2.36 3fpqA1 ILE 267 H -0.07 0.50 -0.05 -0.55 8.25 8.08 3fpqA1 ILE 267 HA 0.20 -0.02 0.43 -0.75 4.18 4.04 3fpqA1 ILE 267 HB -0.20 0.12 0.17 -0.04 1.89 1.93 3fpqA1 ILE 267 HG12 -0.64 -0.04 0.02 -0.04 1.49 0.79 3fpqA1 ILE 267 HG13 -0.39 -0.01 0.08 -0.04 1.21 0.85 3fpqA1 ILE 267 HG23 0.08 0.00 -0.17 -0.04 0.93 0.80 3fpqA1 ILE 267 HD13 -0.72 -0.03 -0.06 -0.04 0.88 0.03 3fpqA1 ILE 268 H -0.00 0.56 -0.07 -0.55 8.25 8.19 3fpqA1 ILE 268 HA 0.04 0.04 0.44 -0.75 4.18 3.95 3fpqA1 ILE 268 HB 0.12 0.05 0.19 -0.04 1.89 2.20 3fpqA1 ILE 268 HG12 -0.08 0.24 0.14 -0.04 1.49 1.75 3fpqA1 ILE 268 HG13 -0.07 -0.03 0.12 -0.04 1.21 1.19 3fpqA1 ILE 268 HG23 0.08 -0.00 -0.05 -0.04 0.93 0.91 3fpqA1 ILE 268 HD13 -0.08 -0.04 0.01 -0.04 0.88 0.73 3fpqA1 GLU 269 H 0.20 0.55 -0.22 -0.55 8.60 8.59 3fpqA1 GLU 269 HA -0.06 -0.01 0.31 -0.75 4.29 3.78 3fpqA1 GLU 269 HB2 0.38 0.10 0.13 -0.04 2.09 2.67 3fpqA1 GLU 269 HB3 0.14 0.09 0.14 -0.04 1.99 2.32 3fpqA1 GLU 269 HG2 -0.11 -0.03 0.04 -0.04 2.34 2.20 3fpqA1 GLU 269 HG3 0.14 -0.05 -0.01 -0.04 2.34 2.39 3fpqA1 GLY 270 H 0.19 0.50 -0.20 -0.55 8.43 8.38 3fpqA1 GLY 270 HA2 -0.05 0.03 0.46 -0.51 4.01 3.94 3fpqA1 GLY 270 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.77 3fpqA1 CYS 271 H 0.19 0.47 -0.26 -0.55 8.50 8.35 3fpqA1 CYS 271 HA 0.21 -0.04 0.75 -0.75 4.58 4.75 3fpqA1 CYS 271 HB2 0.12 0.15 0.21 -0.04 2.97 3.40 3fpqA1 CYS 271 HB3 0.17 0.11 0.03 -0.04 2.97 3.23 3fpqA1 ILE 272 H -0.01 0.44 -0.07 -0.55 8.25 8.06 3fpqA1 ILE 272 HA -0.09 0.17 0.60 -0.75 4.18 4.11 3fpqA1 ILE 272 HB -0.36 -0.05 0.13 -0.04 1.89 1.56 3fpqA1 ILE 272 HG12 -0.17 0.20 -0.02 -0.04 1.49 1.46 3fpqA1 ILE 272 HG13 -0.21 -0.04 -0.11 -0.04 1.21 0.81 3fpqA1 ILE 272 HG23 -0.34 0.07 0.02 -0.04 0.93 0.65 3fpqA1 ILE 272 HD13 -0.35 -0.03 -0.03 -0.04 0.88 0.42 3fpqA1 ARG 273 H 0.05 0.14 -0.54 -0.55 8.46 7.55 3fpqA1 ARG 273 HA 0.00 -0.00 0.41 -0.75 4.34 4.00 3fpqA1 ARG 273 HB2 0.04 0.04 -0.19 -0.04 1.90 1.75 3fpqA1 ARG 273 HB3 0.01 -0.17 -0.09 -0.04 1.80 1.50 3fpqA1 ARG 273 HG2 -0.01 0.20 0.01 -0.04 1.67 1.83 3fpqA1 ARG 273 HG3 -0.02 0.15 -0.15 -0.04 1.67 1.62 3fpqA1 ARG 273 HD2 -0.03 -0.08 -0.02 -0.04 3.22 3.06 3fpqA1 ARG 273 HD3 -0.03 -0.06 0.01 -0.04 3.22 3.10 3fpqA1 GLN 274 H 0.02 0.09 0.16 -0.55 8.47 8.19 3fpqA1 GLN 274 HA 0.05 0.16 0.34 -0.75 4.36 4.15 3fpqA1 GLN 274 HB2 0.00 0.04 0.16 -0.04 2.15 2.32 3fpqA1 GLN 274 HB3 -0.00 -0.10 0.12 -0.04 2.02 2.00 3fpqA1 GLN 274 HG2 -0.01 -0.09 -0.24 -0.04 2.40 2.02 3fpqA1 GLN 274 HG3 -0.01 0.13 0.09 -0.04 2.39 2.55 3fpqA1 GLN 274 HE21 -0.04 0.09 -0.16 -0.04 6.97 6.81 3fpqA1 GLN 274 HE22 -0.04 -0.03 -0.06 -0.04 7.69 7.52 3fpqA1 ASN 275 H 0.01 0.06 -0.17 -0.55 8.53 7.89 3fpqA1 ASN 275 HA 0.01 0.12 0.57 -0.75 4.76 4.70 3fpqA1 ASN 275 HB2 0.00 -0.00 0.08 -0.04 2.88 2.92 3fpqA1 ASN 275 HB3 0.00 -0.06 0.01 -0.04 2.79 2.70 3fpqA1 ASN 275 HD21 -0.01 0.05 -0.07 -0.04 7.03 6.96 3fpqA1 ASN 275 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.66 3fpqA1 LYS 276 H 0.01 0.17 0.19 -0.55 8.42 8.24 3fpqA1 LYS 276 HA 0.05 0.22 0.22 -0.75 4.32 4.06 3fpqA1 LYS 276 HB2 0.04 -0.08 0.06 -0.04 1.87 1.84 3fpqA1 LYS 276 HB3 0.02 0.08 0.12 -0.04 1.79 1.96 3fpqA1 LYS 276 HG2 0.01 -0.02 0.12 -0.04 1.46 1.52 3fpqA1 LYS 276 HG3 0.01 0.02 -0.11 -0.04 1.46 1.34 3fpqA1 LYS 276 HD2 0.02 -0.12 -0.02 -0.04 1.69 1.53 3fpqA1 LYS 276 HD3 0.01 0.09 0.05 -0.04 1.68 1.79 3fpqA1 LYS 276 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.98 3fpqA1 LYS 276 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3fpqA1 ASP 277 H 0.01 0.03 -0.33 -0.55 8.40 7.57 3fpqA1 ASP 277 HA 0.02 0.12 0.41 -0.75 4.63 4.43 3fpqA1 ASP 277 HB2 0.00 -0.00 -0.01 -0.04 2.71 2.66 3fpqA1 ASP 277 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 3fpqA1 GLU 278 H 0.01 0.42 -0.42 -0.55 8.60 8.07 3fpqA1 GLU 278 HA -0.01 0.14 0.79 -0.75 4.29 4.46 3fpqA1 GLU 278 HB2 -0.01 0.06 0.01 -0.04 2.09 2.12 3fpqA1 GLU 278 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.01 3fpqA1 GLU 278 HG2 -0.01 0.02 -0.13 -0.04 2.34 2.18 3fpqA1 GLU 278 HG3 -0.00 -0.13 -0.15 -0.04 2.34 2.01 3fpqA1 ARG 279 H 0.03 0.22 -0.20 -0.55 8.46 7.96 3fpqA1 ARG 279 HA 0.02 0.26 0.54 -0.75 4.34 4.40 3fpqA1 ARG 279 HB2 0.09 -0.06 0.12 -0.04 1.90 2.01 3fpqA1 ARG 279 HB3 0.13 0.03 0.17 -0.04 1.80 2.09 3fpqA1 ARG 279 HG2 0.10 -0.05 -0.13 -0.04 1.67 1.56 3fpqA1 ARG 279 HG3 0.07 -0.09 -0.05 -0.04 1.67 1.57 3fpqA1 ARG 279 HD2 0.13 -0.16 0.09 -0.04 3.22 3.23 3fpqA1 ARG 279 HD3 0.20 0.19 0.09 -0.04 3.22 3.67 3fpqA1 TYR 280 H 0.12 0.47 0.17 -0.55 8.29 8.50 3fpqA1 TYR 280 HA 0.06 -0.04 0.47 -0.75 4.56 4.30 3fpqA1 TYR 280 HB2 0.08 0.05 -0.04 -0.04 3.06 3.10 3fpqA1 TYR 280 HB3 0.06 0.03 -0.15 -0.04 2.98 2.87 3fpqA1 TYR 280 HD2 0.09 -0.02 -0.12 -0.04 7.15 7.05 3fpqA1 TYR 280 HE2 0.12 0.02 -0.01 -0.04 6.85 6.95 3fpqA1 SER 281 H 0.20 0.05 0.17 -0.55 8.46 8.33 3fpqA1 SER 281 HA 0.09 0.23 0.82 -0.75 4.49 4.88 3fpqA1 SER 281 HB2 0.06 -0.06 0.12 -0.04 3.95 4.03 3fpqA1 SER 281 HB3 0.07 0.16 0.11 -0.04 3.93 4.23 3fpqA1 ILE 282 H 0.05 0.20 0.10 -0.55 8.25 8.05 3fpqA1 ILE 282 HA -0.11 0.14 0.35 -0.75 4.18 3.80 3fpqA1 ILE 282 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 3fpqA1 ILE 282 HG12 0.09 -0.04 0.04 -0.04 1.49 1.54 3fpqA1 ILE 282 HG13 0.02 0.06 -0.06 -0.04 1.21 1.18 3fpqA1 ILE 282 HG23 -0.15 0.01 -0.07 -0.04 0.93 0.68 3fpqA1 ILE 282 HD13 -0.14 0.02 -0.07 -0.04 0.88 0.65 3fpqA1 LYS 283 H 0.02 0.08 -0.16 -0.55 8.42 7.81 3fpqA1 LYS 283 HA -0.00 0.12 0.30 -0.75 4.32 3.98 3fpqA1 LYS 283 HB2 0.02 0.05 0.06 -0.04 1.87 1.96 3fpqA1 LYS 283 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 3fpqA1 LYS 283 HG2 0.04 0.01 -0.30 -0.04 1.46 1.16 3fpqA1 LYS 283 HG3 0.02 0.03 -0.06 -0.04 1.46 1.41 3fpqA1 LYS 283 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.63 3fpqA1 LYS 283 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 3fpqA1 LYS 283 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 3fpqA1 LYS 283 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 3fpqA1 ASP 284 H 0.07 0.03 -0.33 -0.55 8.40 7.62 3fpqA1 ASP 284 HA 0.09 0.08 0.32 -0.75 4.63 4.37 3fpqA1 ASP 284 HB2 0.23 -0.04 0.14 -0.04 2.71 3.00 3fpqA1 ASP 284 HB3 0.31 0.05 0.02 -0.04 2.70 3.03 3fpqA1 LEU 285 H -0.03 0.42 -0.25 -0.55 8.37 7.96 3fpqA1 LEU 285 HA -0.12 0.01 0.48 -0.75 4.35 3.97 3fpqA1 LEU 285 HB2 -0.23 0.08 0.14 -0.04 1.64 1.59 3fpqA1 LEU 285 HB3 -0.27 0.01 -0.05 -0.04 1.64 1.28 3fpqA1 LEU 285 HG -0.21 0.00 -0.08 -0.04 1.64 1.31 3fpqA1 LEU 285 HD13 -0.22 -0.01 -0.16 -0.04 0.93 0.50 3fpqA1 LEU 285 HD23 -0.35 0.00 -0.05 -0.04 0.89 0.45 3fpqA1 LEU 286 H -0.09 0.62 -0.02 -0.55 8.37 8.33 3fpqA1 LEU 286 HA -0.11 0.04 0.41 -0.75 4.35 3.93 3fpqA1 LEU 286 HB2 -0.04 0.04 0.09 -0.04 1.64 1.70 3fpqA1 LEU 286 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 3fpqA1 LEU 286 HG -0.20 0.01 0.01 -0.04 1.64 1.42 3fpqA1 LEU 286 HD13 -0.07 -0.02 -0.13 -0.04 0.93 0.67 3fpqA1 LEU 286 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.65 3fpqA1 ASN 287 H 0.06 0.25 -0.62 -0.55 8.53 7.68 3fpqA1 ASN 287 HA 0.07 0.12 0.62 -0.75 4.76 4.82 3fpqA1 ASN 287 HB2 0.06 0.05 0.06 -0.04 2.88 3.02 3fpqA1 ASN 287 HB3 0.05 -0.09 0.05 -0.04 2.79 2.76 3fpqA1 ASN 287 HD21 0.03 -0.07 -0.07 -0.04 7.03 6.88 3fpqA1 ASN 287 HD22 0.04 -0.06 -0.12 -0.04 7.74 7.56 3fpqA1 HIS 288 H 0.25 0.42 -0.36 -0.55 8.41 8.17 3fpqA1 HIS 288 HA 0.08 -0.02 0.42 -0.75 4.63 4.36 3fpqA1 HIS 288 HB2 0.03 0.14 0.21 -0.04 3.26 3.60 3fpqA1 HIS 288 HB3 0.26 0.06 0.13 -0.04 3.20 3.60 3fpqA1 HIS 288 HD2 -0.01 0.05 -0.00 -0.04 6.97 6.96 3fpqA1 HIS 288 HE1 0.04 -0.00 0.02 -0.04 7.75 7.76 3fpqA1 ALA 289 H -0.30 0.09 0.18 -0.55 8.40 7.83 3fpqA1 ALA 289 HA 0.04 0.26 0.35 -0.75 4.34 4.23 3fpqA1 ALA 289 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 3fpqA1 PHE 290 H 0.95 0.02 -0.31 -0.55 8.34 8.45 3fpqA1 PHE 290 HA -0.07 0.01 0.31 -0.75 4.62 4.12 3fpqA1 PHE 290 HB2 -0.13 -0.08 0.02 -0.04 3.15 2.92 3fpqA1 PHE 290 HB3 -0.57 0.05 -0.03 -0.04 3.06 2.47 3fpqA1 PHE 290 HD2 -1.09 0.00 -0.10 -0.04 7.28 6.05 3fpqA1 PHE 290 HE2 -0.24 -0.00 -0.06 -0.04 7.38 7.03 3fpqA1 PHE 290 HZ -0.14 0.00 -0.03 -0.04 7.32 7.12 3fpqA1 PHE 291 H 0.20 0.40 -0.39 -0.55 8.34 8.00 3fpqA1 PHE 291 HA -0.15 0.09 0.63 -0.75 4.62 4.44 3fpqA1 PHE 291 HB2 0.06 0.20 0.01 -0.04 3.15 3.38 3fpqA1 PHE 291 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 3fpqA1 PHE 291 HD2 0.02 0.14 0.00 -0.04 7.28 7.41 3fpqA1 PHE 291 HE2 0.15 0.01 -0.06 -0.04 7.38 7.44 3fpqA1 PHE 291 HZ 0.39 0.02 -0.14 -0.04 7.32 7.54 3fpqA1 GLN 292 H 0.07 0.34 -0.38 -0.55 8.47 7.95 3fpqA1 GLN 292 HA 0.00 0.02 0.05 -0.75 4.36 3.67 3fpqA1 GLN 292 HB2 0.06 0.49 0.75 -0.04 2.15 3.41 3fpqA1 GLN 292 HB3 0.02 -0.11 0.13 -0.04 2.02 2.02 3fpqA1 GLN 292 HG2 -0.02 -0.09 -0.07 -0.04 2.40 2.18 3fpqA1 GLN 292 HG3 -0.01 0.05 -0.31 -0.04 2.39 2.08 3fpqA1 GLN 292 HE21 0.01 -0.09 0.02 -0.04 6.97 6.88 3fpqA1 GLN 292 HE22 0.03 0.21 0.09 -0.04 7.69 7.98