============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 9 1.000 51.885 17.693 33.551 -99.200 -91.000 PHE 21 1.000 50.399 8.272 29.401 -99.200 -91.000 PHE 35 1.000 58.423 28.252 38.096 -99.200 -91.000 TYR 40 0.840 49.502 22.792 41.579 -99.200 -91.000 TYR 43 0.840 43.711 20.490 41.328 -99.200 -91.000 PHE 45 1.000 47.339 13.801 32.574 -99.200 -91.000 TYR 47 0.840 39.584 16.923 39.576 -99.200 -91.000 HIS 51 0.900 40.743 20.691 25.870 -99.200 -91.000 PHE 54 1.000 44.115 10.528 31.912 -99.200 -91.000 HIS 55 0.900 36.649 10.911 30.519 -99.200 -91.000 PHE 75 1.000 64.452 14.037 35.366 -99.200 -91.000 TRP 85 1.040 65.518 16.026 28.988 -99.200 -91.000 TRP6 85 1.020 63.300 15.967 29.815 -99.200 -91.000 TYR 92 0.840 61.991 11.576 18.718 -99.200 -91.000 PHE 100 1.000 64.356 27.194 28.907 -99.200 -91.000 HIS 109 0.900 65.082 20.524 27.000 -99.200 -91.000 PHE 129 1.000 60.389 20.306 9.704 -99.200 -91.000 HIS 135 0.900 53.957 15.343 7.181 -99.200 -91.000 TYR 138 0.840 62.557 14.798 11.200 -99.200 -91.000 HIS 163 0.900 50.466 29.297 -3.901 -99.200 -91.000 PHE 166 1.000 40.635 27.505 -6.458 -99.200 -91.000 HIS 177 0.900 44.421 32.351 20.106 -99.200 -91.000 TRP 194 1.040 52.580 49.639 27.475 -99.200 -91.000 TRP6 194 1.020 52.597 51.992 27.231 -99.200 -91.000 PHE 231 1.000 40.445 42.606 16.028 -99.200 -91.000 TYR 253 0.840 32.519 30.197 -0.237 -99.200 -91.000 TYR 274 0.840 33.591 21.215 3.000 -99.200 -91.000 HIS 277 0.900 26.571 19.379 9.558 -99.200 -91.000 PHE 284 1.000 34.676 23.450 14.596 -99.200 -91.000 HIS 289 0.900 39.455 17.303 11.894 -99.200 -91.000 PHE 293 1.000 36.315 26.410 3.504 -99.200 -91.000 HIS 304 0.900 40.549 36.418 -10.504 -99.200 -91.000 PHE 305 1.000 39.486 41.146 -1.633 -99.200 -91.000 TRP 311 1.040 34.860 27.379 13.039 -99.200 -91.000 TRP6 311 1.020 34.354 29.004 14.676 -99.200 -91.000 TYR 312 0.840 43.312 28.523 15.437 -99.200 -91.000 PHE 316 1.000 41.985 17.286 22.846 -99.200 -91.000 TYR 318 0.840 51.380 23.528 18.622 -99.200 -91.000 HIS 328 0.900 57.278 12.361 9.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u8fR1 LYS 3 HA -0.06 -0.07 0.15 -0.75 4.32 3.58 1u8fR1 LYS 3 HB2 -0.05 -0.00 0.05 -0.04 1.87 1.83 1u8fR1 LYS 3 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.71 1u8fR1 LYS 3 HG2 -0.05 -0.02 -0.04 -0.04 1.46 1.31 1u8fR1 LYS 3 HG3 -0.07 -0.03 -0.25 -0.04 1.46 1.07 1u8fR1 LYS 3 HD2 -0.05 0.01 0.07 -0.04 1.69 1.68 1u8fR1 LYS 3 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 1u8fR1 LYS 3 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1u8fR1 LYS 3 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1u8fR1 VAL 4 H -0.13 0.24 0.16 -0.55 8.24 7.97 1u8fR1 VAL 4 HA -0.20 0.04 0.58 -0.75 4.13 3.80 1u8fR1 VAL 4 HB -0.31 0.02 0.12 -0.04 2.12 1.90 1u8fR1 VAL 4 HG13 -0.18 0.02 -0.04 -0.04 0.97 0.72 1u8fR1 VAL 4 HG23 -0.95 0.01 -0.02 -0.04 0.95 -0.06 1u8fR1 LYS 5 H -0.19 0.12 0.29 -0.55 8.42 8.08 1u8fR1 LYS 5 HA -0.11 0.27 0.84 -0.75 4.32 4.56 1u8fR1 LYS 5 HB2 -0.08 0.02 0.34 -0.04 1.87 2.10 1u8fR1 LYS 5 HB3 -0.05 0.00 0.04 -0.04 1.79 1.75 1u8fR1 LYS 5 HG2 -0.06 0.02 0.01 -0.04 1.46 1.39 1u8fR1 LYS 5 HG3 -0.08 0.03 0.07 -0.04 1.46 1.43 1u8fR1 LYS 5 HD2 -0.03 -0.02 0.11 -0.04 1.69 1.71 1u8fR1 LYS 5 HD3 -0.01 0.04 0.07 -0.04 1.68 1.73 1u8fR1 LYS 5 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 1u8fR1 LYS 5 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1u8fR1 VAL 6 H -0.09 0.80 0.43 -0.55 8.24 8.83 1u8fR1 VAL 6 HA -0.12 0.23 1.16 -0.75 4.13 4.64 1u8fR1 VAL 6 HB -0.09 -0.03 -0.14 -0.04 2.12 1.82 1u8fR1 VAL 6 HG13 -0.08 -0.01 -0.21 -0.04 0.97 0.63 1u8fR1 VAL 6 HG23 -0.08 0.03 -0.32 -0.04 0.95 0.53 1u8fR1 GLY 7 H -0.27 0.69 0.44 -0.55 8.43 8.75 1u8fR1 GLY 7 HA2 0.07 0.29 1.07 -0.51 4.01 4.93 1u8fR1 GLY 7 HA3 -0.43 -0.03 0.30 -0.51 4.01 3.34 1u8fR1 VAL 8 H 0.21 0.60 0.35 -0.55 8.24 8.85 1u8fR1 VAL 8 HA -0.04 0.14 1.15 -0.75 4.13 4.63 1u8fR1 VAL 8 HB 0.18 -0.02 0.15 -0.04 2.12 2.39 1u8fR1 VAL 8 HG13 0.18 -0.01 -0.19 -0.04 0.97 0.91 1u8fR1 VAL 8 HG23 0.06 0.02 -0.18 -0.04 0.95 0.81 1u8fR1 ASN 9 H 0.06 0.81 0.33 -0.55 8.53 9.18 1u8fR1 ASN 9 HA 0.40 0.13 1.04 -0.75 4.76 5.57 1u8fR1 ASN 9 HB2 0.34 0.05 -0.01 -0.04 2.88 3.21 1u8fR1 ASN 9 HB3 0.24 -0.14 0.26 -0.04 2.79 3.11 1u8fR1 ASN 9 HD21 0.49 0.04 -0.08 -0.04 7.03 7.44 1u8fR1 ASN 9 HD22 0.57 -0.11 -0.02 -0.04 7.74 8.14 1u8fR1 GLY 10 H 0.27 0.72 0.23 -0.55 8.43 9.10 1u8fR1 GLY 10 HA2 0.24 -0.01 0.41 -0.51 4.01 4.13 1u8fR1 GLY 10 HA3 0.21 0.09 0.64 -0.51 4.01 4.43 1u8fR1 PHE 11 H 0.31 0.16 0.05 -0.55 8.34 8.31 1u8fR1 PHE 11 HA 0.09 0.14 0.55 -0.75 4.62 4.64 1u8fR1 PHE 11 HB2 0.08 0.00 -0.03 -0.04 3.15 3.16 1u8fR1 PHE 11 HB3 0.06 0.00 0.12 -0.04 3.06 3.20 1u8fR1 PHE 11 HD2 0.04 -0.03 -0.12 -0.04 7.28 7.14 1u8fR1 PHE 11 HE2 0.03 0.09 -0.08 -0.04 7.38 7.38 1u8fR1 PHE 11 HZ -0.17 0.05 -0.09 -0.04 7.32 7.08 1u8fR1 GLY 12 H 0.09 0.23 -0.44 -0.55 8.43 7.76 1u8fR1 GLY 12 HA2 -0.00 0.27 0.63 -0.51 4.01 4.40 1u8fR1 GLY 12 HA3 0.04 0.01 0.34 -0.51 4.01 3.89 1u8fR1 ARG 13 H 0.01 0.16 0.16 -0.55 8.46 8.24 1u8fR1 ARG 13 HA -0.01 0.16 0.39 -0.75 4.34 4.13 1u8fR1 ARG 13 HB2 0.04 -0.06 0.18 -0.04 1.90 2.02 1u8fR1 ARG 13 HB3 0.06 0.04 0.05 -0.04 1.80 1.91 1u8fR1 ARG 13 HG2 0.02 -0.03 0.15 -0.04 1.67 1.78 1u8fR1 ARG 13 HG3 0.04 0.01 0.10 -0.04 1.67 1.78 1u8fR1 ARG 13 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1u8fR1 ARG 13 HD3 0.02 0.05 0.04 -0.04 3.22 3.29 1u8fR1 ILE 14 H 0.04 0.08 -0.04 -0.55 8.25 7.78 1u8fR1 ILE 14 HA 0.06 0.14 0.49 -0.75 4.18 4.12 1u8fR1 ILE 14 HB 0.08 0.02 0.12 -0.04 1.89 2.07 1u8fR1 ILE 14 HG12 0.05 -0.12 0.09 -0.04 1.49 1.47 1u8fR1 ILE 14 HG13 0.05 0.11 0.07 -0.04 1.21 1.40 1u8fR1 ILE 14 HG23 0.18 0.03 -0.08 -0.04 0.93 1.02 1u8fR1 ILE 14 HD13 0.13 0.01 0.01 -0.04 0.88 0.99 1u8fR1 GLY 15 H 0.04 -0.03 -0.21 -0.55 8.43 7.69 1u8fR1 GLY 15 HA2 0.09 0.05 0.37 -0.51 4.01 4.01 1u8fR1 GLY 15 HA3 0.11 0.30 0.40 -0.51 4.01 4.30 1u8fR1 ARG 16 H -0.20 0.70 -0.28 -0.55 8.46 8.14 1u8fR1 ARG 16 HA -0.30 0.06 0.41 -0.75 4.34 3.75 1u8fR1 ARG 16 HB2 -0.23 0.03 0.01 -0.04 1.90 1.66 1u8fR1 ARG 16 HB3 -0.26 0.04 -0.04 -0.04 1.80 1.50 1u8fR1 ARG 16 HG2 -2.42 -0.12 -0.13 -0.04 1.67 -1.05 1u8fR1 ARG 16 HG3 -0.57 0.19 -0.29 -0.04 1.67 0.96 1u8fR1 ARG 16 HD2 -0.33 0.03 -0.30 -0.04 3.22 2.59 1u8fR1 ARG 16 HD3 -0.41 -0.03 -0.12 -0.04 3.22 2.61 1u8fR1 LEU 17 H -0.05 0.41 -0.21 -0.55 8.37 7.98 1u8fR1 LEU 17 HA -0.07 0.09 0.51 -0.75 4.35 4.13 1u8fR1 LEU 17 HB2 -0.03 0.05 0.14 -0.04 1.64 1.76 1u8fR1 LEU 17 HB3 -0.18 -0.04 -0.01 -0.04 1.64 1.38 1u8fR1 LEU 17 HG -0.00 0.12 0.07 -0.04 1.64 1.79 1u8fR1 LEU 17 HD13 0.10 -0.06 -0.12 -0.04 0.93 0.80 1u8fR1 LEU 17 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.78 1u8fR1 VAL 18 H 0.01 0.60 -0.17 -0.55 8.24 8.12 1u8fR1 VAL 18 HA -0.06 0.08 0.44 -0.75 4.13 3.84 1u8fR1 VAL 18 HB 0.04 0.09 0.12 -0.04 2.12 2.33 1u8fR1 VAL 18 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.72 1u8fR1 VAL 18 HG23 0.01 0.03 0.05 -0.04 0.95 0.99 1u8fR1 THR 19 H 0.11 0.35 -0.36 -0.55 8.28 7.83 1u8fR1 THR 19 HA 0.14 0.01 0.36 -0.75 4.39 4.14 1u8fR1 THR 19 HB 0.37 0.18 0.13 -0.04 4.32 4.96 1u8fR1 THR 19 HG23 0.17 -0.02 -0.12 -0.04 1.22 1.22 1u8fR1 ARG 20 H 0.18 0.40 -0.20 -0.55 8.46 8.28 1u8fR1 ARG 20 HA 0.38 0.03 0.35 -0.75 4.34 4.34 1u8fR1 ARG 20 HB2 -0.01 0.04 0.14 -0.04 1.90 2.02 1u8fR1 ARG 20 HB3 0.10 -0.01 -0.07 -0.04 1.80 1.78 1u8fR1 ARG 20 HG2 -0.20 -0.04 -0.00 -0.04 1.67 1.39 1u8fR1 ARG 20 HG3 -0.18 0.12 0.02 -0.04 1.67 1.59 1u8fR1 ARG 20 HD2 -0.00 -0.08 -0.05 -0.04 3.22 3.05 1u8fR1 ARG 20 HD3 0.08 -0.01 -0.04 -0.04 3.22 3.21 1u8fR1 ALA 21 H -0.04 0.51 -0.23 -0.55 8.40 8.09 1u8fR1 ALA 21 HA -0.05 0.04 0.36 -0.75 4.34 3.94 1u8fR1 ALA 21 HB3 -0.16 0.01 0.01 -0.04 1.41 1.23 1u8fR1 ALA 22 H 0.02 0.51 -0.30 -0.55 8.40 8.09 1u8fR1 ALA 22 HA -0.07 -0.05 0.40 -0.75 4.34 3.87 1u8fR1 ALA 22 HB3 -0.13 0.03 0.00 -0.04 1.41 1.27 1u8fR1 PHE 23 H 0.24 0.44 -0.25 -0.55 8.34 8.22 1u8fR1 PHE 23 HA 0.06 0.10 0.60 -0.75 4.62 4.63 1u8fR1 PHE 23 HB2 0.20 0.12 0.13 -0.04 3.15 3.55 1u8fR1 PHE 23 HB3 0.22 -0.07 0.10 -0.04 3.06 3.27 1u8fR1 PHE 23 HD2 0.06 0.12 0.04 -0.04 7.28 7.46 1u8fR1 PHE 23 HE2 -0.05 -0.00 0.02 -0.04 7.38 7.31 1u8fR1 PHE 23 HZ -0.05 0.10 0.04 -0.04 7.32 7.37 1u8fR1 ASN 24 H 0.12 0.37 -0.51 -0.55 8.53 7.96 1u8fR1 ASN 24 HA 0.12 0.20 0.98 -0.75 4.76 5.32 1u8fR1 ASN 24 HB2 0.10 -0.05 0.18 -0.04 2.88 3.06 1u8fR1 ASN 24 HB3 0.17 -0.02 -0.08 -0.04 2.79 2.82 1u8fR1 ASN 24 HD21 0.07 -0.05 0.01 -0.04 7.03 7.02 1u8fR1 ASN 24 HD22 0.08 -0.04 0.09 -0.04 7.74 7.83 1u8fR1 SER 25 H 0.03 0.00 -0.03 -0.55 8.46 7.92 1u8fR1 SER 25 HA 0.01 0.16 0.72 -0.75 4.49 4.63 1u8fR1 SER 25 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.99 1u8fR1 SER 25 HB3 -0.01 0.10 -0.10 -0.04 3.93 3.88 1u8fR1 GLY 26 H -0.01 0.12 0.15 -0.55 8.43 8.15 1u8fR1 GLY 26 HA2 -0.04 0.09 0.33 -0.51 4.01 3.88 1u8fR1 GLY 26 HA3 -0.01 0.06 0.38 -0.51 4.01 3.92 1u8fR1 LYS 27 H -0.04 -0.09 -0.77 -0.55 8.42 6.97 1u8fR1 LYS 27 HA -0.04 0.07 0.38 -0.75 4.32 3.97 1u8fR1 LYS 27 HB2 -0.05 -0.08 0.01 -0.04 1.87 1.71 1u8fR1 LYS 27 HB3 -0.05 -0.03 -0.05 -0.04 1.79 1.62 1u8fR1 LYS 27 HG2 -0.03 0.01 0.00 -0.04 1.46 1.40 1u8fR1 LYS 27 HG3 -0.03 0.08 -0.03 -0.04 1.46 1.43 1u8fR1 LYS 27 HD2 -0.05 -0.02 -0.09 -0.04 1.69 1.50 1u8fR1 LYS 27 HD3 -0.05 -0.03 -0.14 -0.04 1.68 1.42 1u8fR1 LYS 27 HE2 -0.03 0.04 0.00 -0.04 2.99 2.96 1u8fR1 LYS 27 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1u8fR1 VAL 28 H -0.09 0.11 -0.07 -0.55 8.24 7.64 1u8fR1 VAL 28 HA -0.10 0.36 0.72 -0.75 4.13 4.35 1u8fR1 VAL 28 HB -0.10 0.04 -0.03 -0.04 2.12 1.99 1u8fR1 VAL 28 HG13 -0.06 -0.02 -0.35 -0.04 0.97 0.50 1u8fR1 VAL 28 HG23 -0.10 -0.05 -0.23 -0.04 0.95 0.53 1u8fR1 ASP 29 H -0.14 0.65 0.18 -0.55 8.40 8.54 1u8fR1 ASP 29 HA -0.31 0.14 0.92 -0.75 4.63 4.63 1u8fR1 ASP 29 HB2 -0.11 0.04 -0.02 -0.04 2.71 2.58 1u8fR1 ASP 29 HB3 -0.13 0.02 -0.10 -0.04 2.70 2.46 1u8fR1 ILE 30 H -0.45 0.18 0.07 -0.55 8.25 7.50 1u8fR1 ILE 30 HA -0.08 0.11 0.65 -0.75 4.18 4.11 1u8fR1 ILE 30 HB -0.04 0.03 0.10 -0.04 1.89 1.94 1u8fR1 ILE 30 HG12 -0.30 0.02 -0.02 -0.04 1.49 1.15 1u8fR1 ILE 30 HG13 0.01 -0.03 -0.00 -0.04 1.21 1.15 1u8fR1 ILE 30 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.79 1u8fR1 ILE 30 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.57 1u8fR1 VAL 31 H 0.01 0.63 0.44 -0.55 8.24 8.77 1u8fR1 VAL 31 HA 0.02 0.29 1.06 -0.75 4.13 4.75 1u8fR1 VAL 31 HB 0.03 0.07 0.15 -0.04 2.12 2.33 1u8fR1 VAL 31 HG13 -0.02 0.03 -0.15 -0.04 0.97 0.79 1u8fR1 VAL 31 HG23 0.06 0.00 -0.29 -0.04 0.95 0.67 1u8fR1 ALA 32 H 0.11 0.26 0.33 -0.55 8.40 8.55 1u8fR1 ALA 32 HA 0.07 0.31 0.75 -0.75 4.34 4.71 1u8fR1 ALA 32 HB3 0.46 0.00 -0.06 -0.04 1.41 1.77 1u8fR1 ILE 33 H 0.06 0.71 0.37 -0.55 8.25 8.83 1u8fR1 ILE 33 HA 0.28 0.17 0.98 -0.75 4.18 4.86 1u8fR1 ILE 33 HB -0.17 -0.01 0.03 -0.04 1.89 1.71 1u8fR1 ILE 33 HG12 0.07 0.02 -0.05 -0.04 1.49 1.49 1u8fR1 ILE 33 HG13 0.00 -0.06 -0.63 -0.04 1.21 0.48 1u8fR1 ILE 33 HG23 -0.17 -0.01 -0.15 -0.04 0.93 0.56 1u8fR1 ILE 33 HD13 -0.33 0.00 -0.13 -0.04 0.88 0.38 1u8fR1 ASN 34 H 0.33 0.66 0.39 -0.55 8.53 9.36 1u8fR1 ASN 34 HA 0.11 0.30 1.06 -0.75 4.76 5.48 1u8fR1 ASN 34 HB2 -0.05 0.02 -0.10 -0.04 2.88 2.71 1u8fR1 ASN 34 HB3 0.29 -0.04 0.10 -0.04 2.79 3.10 1u8fR1 ASN 34 HD21 0.06 0.54 -0.08 -0.04 7.03 7.51 1u8fR1 ASN 34 HD22 0.20 -0.11 -0.16 -0.04 7.74 7.62 1u8fR1 ASP 35 H 0.06 0.55 0.10 -0.55 8.40 8.56 1u8fR1 ASP 35 HA 0.14 0.05 0.46 -0.75 4.63 4.53 1u8fR1 ASP 35 HB2 0.18 0.05 -0.17 -0.04 2.71 2.73 1u8fR1 ASP 35 HB3 0.11 0.17 0.08 -0.04 2.70 3.02 1u8fR1 PRO 36 HA -0.11 0.14 0.45 -0.51 4.44 4.41 1u8fR1 PRO 36 HB2 -0.84 0.03 -0.10 -0.04 2.28 1.32 1u8fR1 PRO 36 HB3 -0.27 0.11 -0.06 -0.04 2.02 1.76 1u8fR1 PRO 36 HG2 -0.13 0.02 -0.27 -0.04 2.03 1.61 1u8fR1 PRO 36 HG3 -0.08 -0.03 -0.89 -0.04 2.03 0.99 1u8fR1 PRO 36 HD2 -0.03 0.08 0.10 -0.04 3.68 3.78 1u8fR1 PRO 36 HD3 0.06 0.14 0.01 -0.04 3.65 3.82 1u8fR1 PHE 37 H 0.04 0.05 -0.26 -0.55 8.34 7.62 1u8fR1 PHE 37 HA 0.10 0.22 0.71 -0.75 4.62 4.89 1u8fR1 PHE 37 HB2 0.10 -0.03 -0.01 -0.04 3.15 3.17 1u8fR1 PHE 37 HB3 0.10 0.04 0.13 -0.04 3.06 3.29 1u8fR1 PHE 37 HD2 0.08 0.00 -0.02 -0.04 7.28 7.31 1u8fR1 PHE 37 HE2 0.06 0.01 -0.03 -0.04 7.38 7.38 1u8fR1 PHE 37 HZ 0.05 0.01 -0.03 -0.04 7.32 7.32 1u8fR1 ILE 38 H 0.13 0.32 -0.53 -0.55 8.25 7.62 1u8fR1 ILE 38 HA 0.31 0.11 0.74 -0.75 4.18 4.59 1u8fR1 ILE 38 HB 0.14 -0.03 0.04 -0.04 1.89 1.99 1u8fR1 ILE 38 HG12 0.04 0.14 -0.14 -0.04 1.49 1.48 1u8fR1 ILE 38 HG13 0.21 -0.23 -0.69 -0.04 1.21 0.47 1u8fR1 ILE 38 HG23 -0.03 0.04 -0.20 -0.04 0.93 0.70 1u8fR1 ILE 38 HD13 0.13 -0.02 -0.10 -0.04 0.88 0.85 1u8fR1 ASP 39 H 0.23 0.11 0.01 -0.55 8.40 8.20 1u8fR1 ASP 39 HA 0.05 0.21 0.47 -0.75 4.63 4.61 1u8fR1 ASP 39 HB2 0.05 -0.03 0.13 -0.04 2.71 2.81 1u8fR1 ASP 39 HB3 0.07 0.12 0.08 -0.04 2.70 2.93 1u8fR1 LEU 40 H 0.01 0.20 0.12 -0.55 8.37 8.15 1u8fR1 LEU 40 HA -0.03 0.15 0.30 -0.75 4.35 4.01 1u8fR1 LEU 40 HB2 -0.04 0.13 0.06 -0.04 1.64 1.76 1u8fR1 LEU 40 HB3 -0.00 -0.08 0.10 -0.04 1.64 1.62 1u8fR1 LEU 40 HG -0.01 -0.04 -0.35 -0.04 1.64 1.19 1u8fR1 LEU 40 HD13 -0.07 0.04 -0.26 -0.04 0.93 0.60 1u8fR1 LEU 40 HD23 -0.04 0.06 -0.27 -0.04 0.89 0.61 1u8fR1 ASN 41 H 0.06 0.12 -0.08 -0.55 8.53 8.08 1u8fR1 ASN 41 HA 0.08 0.08 0.39 -0.75 4.76 4.56 1u8fR1 ASN 41 HB2 0.06 -0.03 0.04 -0.04 2.88 2.91 1u8fR1 ASN 41 HB3 0.07 0.07 -0.01 -0.04 2.79 2.89 1u8fR1 ASN 41 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 1u8fR1 ASN 41 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 1u8fR1 TYR 42 H 0.23 0.06 -0.43 -0.55 8.29 7.60 1u8fR1 TYR 42 HA 0.15 0.07 0.44 -0.75 4.56 4.47 1u8fR1 TYR 42 HB2 0.08 -0.07 0.05 -0.04 3.06 3.08 1u8fR1 TYR 42 HB3 0.12 0.10 0.00 -0.04 2.98 3.16 1u8fR1 TYR 42 HD2 0.18 -0.04 0.11 -0.04 7.15 7.36 1u8fR1 TYR 42 HE2 0.20 0.04 0.02 -0.04 6.85 7.07 1u8fR1 MET 43 H 0.15 0.49 -0.25 -0.55 8.47 8.31 1u8fR1 MET 43 HA 0.20 0.01 0.31 -0.75 4.52 4.29 1u8fR1 MET 43 HB2 -0.05 0.14 0.06 -0.04 2.15 2.26 1u8fR1 MET 43 HB3 -0.19 -0.02 -0.10 -0.04 2.03 1.68 1u8fR1 MET 43 HG2 -0.05 -0.07 -0.09 -0.04 2.63 2.38 1u8fR1 MET 43 HG3 -0.01 0.22 -0.29 -0.04 2.56 2.43 1u8fR1 MET 43 HE3 -0.17 0.05 -0.11 -0.04 2.10 1.83 1u8fR1 VAL 44 H 0.13 0.36 -0.29 -0.55 8.24 7.88 1u8fR1 VAL 44 HA 0.11 0.03 0.26 -0.75 4.13 3.78 1u8fR1 VAL 44 HB 0.15 0.16 0.11 -0.04 2.12 2.50 1u8fR1 VAL 44 HG13 0.11 -0.00 -0.19 -0.04 0.97 0.84 1u8fR1 VAL 44 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 1u8fR1 TYR 45 H 0.36 0.31 -0.21 -0.55 8.29 8.19 1u8fR1 TYR 45 HA 0.22 0.03 0.40 -0.75 4.56 4.45 1u8fR1 TYR 45 HB2 0.23 -0.02 0.10 -0.04 3.06 3.33 1u8fR1 TYR 45 HB3 0.35 0.09 0.18 -0.04 2.98 3.56 1u8fR1 TYR 45 HD2 0.36 0.01 -0.05 -0.04 7.15 7.43 1u8fR1 TYR 45 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.83 1u8fR1 MET 46 H 0.25 0.58 -0.04 -0.55 8.47 8.72 1u8fR1 MET 46 HA -0.11 0.03 0.42 -0.75 4.52 4.11 1u8fR1 MET 46 HB2 0.10 0.04 0.08 -0.04 2.15 2.33 1u8fR1 MET 46 HB3 -0.04 -0.04 0.04 -0.04 2.03 1.94 1u8fR1 MET 46 HG2 0.00 -0.05 0.02 -0.04 2.63 2.56 1u8fR1 MET 46 HG3 -0.30 0.13 0.04 -0.04 2.56 2.39 1u8fR1 MET 46 HE3 -0.03 -0.02 -0.00 -0.04 2.10 2.01 1u8fR1 PHE 47 H 0.25 0.46 -0.36 -0.55 8.34 8.15 1u8fR1 PHE 47 HA -0.11 0.05 0.55 -0.75 4.62 4.36 1u8fR1 PHE 47 HB2 0.25 -0.02 0.02 -0.04 3.15 3.36 1u8fR1 PHE 47 HB3 -0.02 0.05 0.05 -0.04 3.06 3.10 1u8fR1 PHE 47 HD2 -0.25 -0.02 -0.13 -0.04 7.28 6.83 1u8fR1 PHE 47 HE2 -1.24 0.01 -0.08 -0.04 7.38 6.03 1u8fR1 PHE 47 HZ -0.52 0.02 -0.16 -0.04 7.32 6.62 1u8fR1 GLN 48 H 0.03 0.51 -0.02 -0.55 8.47 8.43 1u8fR1 GLN 48 HA -0.11 0.01 0.48 -0.75 4.36 3.99 1u8fR1 GLN 48 HB2 -0.23 -0.03 0.12 -0.04 2.15 1.97 1u8fR1 GLN 48 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1u8fR1 GLN 48 HG2 -0.12 0.16 0.19 -0.04 2.40 2.59 1u8fR1 GLN 48 HG3 -1.19 -0.07 -0.19 -0.04 2.39 0.90 1u8fR1 GLN 48 HE21 0.05 -0.05 -0.00 -0.04 6.97 6.92 1u8fR1 GLN 48 HE22 -0.12 0.03 0.02 -0.04 7.69 7.58 1u8fR1 TYR 49 H -0.17 0.46 -0.21 -0.55 8.29 7.82 1u8fR1 TYR 49 HA -0.09 0.09 0.83 -0.75 4.56 4.63 1u8fR1 TYR 49 HB2 -0.47 0.10 0.05 -0.04 3.06 2.70 1u8fR1 TYR 49 HB3 -0.15 -0.09 -0.10 -0.04 2.98 2.60 1u8fR1 TYR 49 HD2 -0.17 0.02 -0.00 -0.04 7.15 6.96 1u8fR1 TYR 49 HE2 0.11 -0.02 -0.02 -0.04 6.85 6.87 1u8fR1 ASP 50 H 0.04 0.19 -0.21 -0.55 8.40 7.88 1u8fR1 ASP 50 HA -0.02 0.12 0.71 -0.75 4.63 4.68 1u8fR1 ASP 50 HB2 -0.07 0.26 -0.34 -0.04 2.71 2.52 1u8fR1 ASP 50 HB3 -0.00 0.10 -0.07 -0.04 2.70 2.69 1u8fR1 SER 51 H -0.01 0.20 0.07 -0.55 8.46 8.18 1u8fR1 SER 51 HA -0.02 0.11 0.35 -0.75 4.49 4.18 1u8fR1 SER 51 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 1u8fR1 SER 51 HB3 -0.02 0.04 0.03 -0.04 3.93 3.94 1u8fR1 THR 52 H -0.07 -0.00 -0.23 -0.55 8.28 7.43 1u8fR1 THR 52 HA -0.18 0.20 0.68 -0.75 4.39 4.34 1u8fR1 THR 52 HB -0.31 -0.02 0.04 -0.04 4.32 3.99 1u8fR1 THR 52 HG23 -0.56 -0.01 -0.12 -0.04 1.22 0.49 1u8fR1 HIS 53 H -0.06 0.03 -0.10 -0.55 8.41 7.73 1u8fR1 HIS 53 HA -0.10 0.21 0.85 -0.75 4.63 4.85 1u8fR1 HIS 53 HB2 0.02 0.07 0.01 -0.04 3.26 3.32 1u8fR1 HIS 53 HB3 -0.03 0.08 0.12 -0.04 3.20 3.33 1u8fR1 HIS 53 HD2 0.08 0.04 -0.04 -0.04 6.97 7.00 1u8fR1 HIS 53 HE1 0.00 -0.21 0.05 -0.04 7.75 7.55 1u8fR1 GLY 54 H -0.03 0.18 -0.29 -0.55 8.43 7.74 1u8fR1 GLY 54 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.80 1u8fR1 GLY 54 HA3 -0.03 0.11 0.40 -0.51 4.01 3.98 1u8fR1 LYS 55 H -0.00 0.03 0.13 -0.55 8.42 8.02 1u8fR1 LYS 55 HA -0.09 0.16 0.50 -0.75 4.32 4.14 1u8fR1 LYS 55 HB2 0.02 -0.06 0.05 -0.04 1.87 1.84 1u8fR1 LYS 55 HB3 -0.08 0.17 0.10 -0.04 1.79 1.94 1u8fR1 LYS 55 HG2 0.18 -0.00 0.11 -0.04 1.46 1.71 1u8fR1 LYS 55 HG3 0.11 -0.11 0.11 -0.04 1.46 1.53 1u8fR1 LYS 55 HD2 0.08 0.07 0.03 -0.04 1.69 1.82 1u8fR1 LYS 55 HD3 0.29 -0.06 0.02 -0.04 1.68 1.88 1u8fR1 LYS 55 HE2 0.10 -0.05 0.02 -0.04 2.99 3.03 1u8fR1 LYS 55 HE3 0.11 0.06 -0.00 -0.04 2.99 3.11 1u8fR1 PHE 56 H -0.08 0.47 0.28 -0.55 8.34 8.46 1u8fR1 PHE 56 HA -0.30 0.05 0.56 -0.75 4.62 4.18 1u8fR1 PHE 56 HB2 -0.48 0.23 0.08 -0.04 3.15 2.94 1u8fR1 PHE 56 HB3 -0.18 -0.04 0.11 -0.04 3.06 2.91 1u8fR1 PHE 56 HD2 -0.10 0.07 -0.20 -0.04 7.28 7.01 1u8fR1 PHE 56 HE2 0.06 0.06 -0.12 -0.04 7.38 7.34 1u8fR1 PHE 56 HZ -0.01 0.06 -0.04 -0.04 7.32 7.29 1u8fR1 HIS 57 H -0.63 0.13 0.15 -0.55 8.41 7.52 1u8fR1 HIS 57 HA -0.21 0.16 0.62 -0.75 4.63 4.45 1u8fR1 HIS 57 HB2 -0.25 -0.01 0.08 -0.04 3.26 3.04 1u8fR1 HIS 57 HB3 -0.16 -0.03 0.12 -0.04 3.20 3.09 1u8fR1 HIS 57 HD2 -0.08 0.00 -0.20 -0.04 6.97 6.65 1u8fR1 HIS 57 HE1 -0.04 -0.03 -0.00 -0.04 7.75 7.64 1u8fR1 GLY 58 H -1.78 -0.02 -0.24 -0.55 8.43 5.85 1u8fR1 GLY 58 HA2 -0.18 0.17 0.70 -0.51 4.01 4.19 1u8fR1 GLY 58 HA3 -0.36 0.00 0.34 -0.51 4.01 3.48 1u8fR1 THR 59 H 0.12 0.07 0.20 -0.55 8.28 8.13 1u8fR1 THR 59 HA 0.11 0.30 0.98 -0.75 4.39 5.03 1u8fR1 THR 59 HB 0.05 0.03 0.01 -0.04 4.32 4.36 1u8fR1 THR 59 HG23 0.03 0.03 -0.07 -0.04 1.22 1.16 1u8fR1 VAL 60 H 0.10 0.29 0.14 -0.55 8.24 8.22 1u8fR1 VAL 60 HA -0.01 0.37 0.82 -0.75 4.13 4.56 1u8fR1 VAL 60 HB 0.08 0.05 -0.15 -0.04 2.12 2.06 1u8fR1 VAL 60 HG13 0.17 0.00 -0.02 -0.04 0.97 1.08 1u8fR1 VAL 60 HG23 -0.02 -0.02 -0.17 -0.04 0.95 0.70 1u8fR1 LYS 61 H -0.02 0.55 0.28 -0.55 8.42 8.68 1u8fR1 LYS 61 HA 0.03 0.10 0.64 -0.75 4.32 4.34 1u8fR1 LYS 61 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 1u8fR1 LYS 61 HB3 0.03 0.06 -0.20 -0.04 1.79 1.64 1u8fR1 LYS 61 HG2 -0.00 0.02 -0.07 -0.04 1.46 1.37 1u8fR1 LYS 61 HG3 -0.00 -0.01 -0.42 -0.04 1.46 0.99 1u8fR1 LYS 61 HD2 0.01 0.00 -0.13 -0.04 1.69 1.53 1u8fR1 LYS 61 HD3 0.01 0.02 -0.10 -0.04 1.68 1.58 1u8fR1 LYS 61 HE2 0.02 0.03 -0.14 -0.04 2.99 2.86 1u8fR1 LYS 61 HE3 0.02 -0.04 -0.15 -0.04 2.99 2.77 1u8fR1 ALA 62 H 0.02 0.17 0.16 -0.55 8.40 8.20 1u8fR1 ALA 62 HA -0.02 0.26 0.75 -0.75 4.34 4.57 1u8fR1 ALA 62 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1u8fR1 GLU 63 H -0.03 0.79 0.23 -0.55 8.60 9.05 1u8fR1 GLU 63 HA -0.01 0.08 0.84 -0.75 4.29 4.45 1u8fR1 GLU 63 HB2 -0.01 0.00 -0.35 -0.04 2.09 1.70 1u8fR1 GLU 63 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.97 1u8fR1 GLU 63 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.13 1u8fR1 GLU 63 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 1u8fR1 ASN 64 H -0.01 0.17 0.11 -0.55 8.53 8.25 1u8fR1 ASN 64 HA -0.02 0.03 0.34 -0.75 4.76 4.36 1u8fR1 ASN 64 HB2 -0.01 -0.03 -0.15 -0.04 2.88 2.64 1u8fR1 ASN 64 HB3 -0.02 0.18 0.08 -0.04 2.79 2.99 1u8fR1 ASN 64 HD21 -0.02 0.00 0.04 -0.04 7.03 7.02 1u8fR1 ASN 64 HD22 -0.02 0.05 0.07 -0.04 7.74 7.79 1u8fR1 GLY 65 H -0.03 0.01 -0.23 -0.55 8.43 7.63 1u8fR1 GLY 65 HA2 -0.04 -0.08 0.27 -0.51 4.01 3.66 1u8fR1 GLY 65 HA3 -0.05 0.15 0.50 -0.51 4.01 4.10 1u8fR1 LYS 66 H -0.05 0.36 -0.43 -0.55 8.42 7.75 1u8fR1 LYS 66 HA -0.10 0.20 1.06 -0.75 4.32 4.72 1u8fR1 LYS 66 HB2 -0.05 0.07 -0.04 -0.04 1.87 1.81 1u8fR1 LYS 66 HB3 -0.07 0.04 -0.02 -0.04 1.79 1.70 1u8fR1 LYS 66 HG2 -0.11 -0.04 -0.08 -0.04 1.46 1.19 1u8fR1 LYS 66 HG3 -0.07 0.05 -0.28 -0.04 1.46 1.13 1u8fR1 LYS 66 HD2 -0.04 -0.00 -0.12 -0.04 1.69 1.48 1u8fR1 LYS 66 HD3 -0.06 -0.00 -0.36 -0.04 1.68 1.22 1u8fR1 LYS 66 HE2 -0.09 -0.06 -0.05 -0.04 2.99 2.75 1u8fR1 LYS 66 HE3 -0.06 -0.00 -0.05 -0.04 2.99 2.84 1u8fR1 LEU 67 H -0.11 0.55 0.25 -0.55 8.37 8.51 1u8fR1 LEU 67 HA -0.09 0.09 0.76 -0.75 4.35 4.36 1u8fR1 LEU 67 HB2 -0.17 -0.07 0.01 -0.04 1.64 1.38 1u8fR1 LEU 67 HB3 -0.17 0.05 0.13 -0.04 1.64 1.60 1u8fR1 LEU 67 HG -0.25 0.04 -0.31 -0.04 1.64 1.08 1u8fR1 LEU 67 HD13 -0.11 0.01 -0.18 -0.04 0.93 0.61 1u8fR1 LEU 67 HD23 -0.39 -0.00 -0.15 -0.04 0.89 0.31 1u8fR1 VAL 68 H -0.07 0.69 0.29 -0.55 8.24 8.61 1u8fR1 VAL 68 HA -0.05 0.41 0.80 -0.75 4.13 4.54 1u8fR1 VAL 68 HB -0.03 -0.09 0.04 -0.04 2.12 2.00 1u8fR1 VAL 68 HG13 -0.01 -0.03 -0.50 -0.04 0.97 0.39 1u8fR1 VAL 68 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.68 1u8fR1 ILE 69 H -0.12 0.69 0.17 -0.55 8.25 8.44 1u8fR1 ILE 69 HA -0.18 0.31 1.08 -0.75 4.18 4.63 1u8fR1 ILE 69 HB -0.94 0.08 0.12 -0.04 1.89 1.11 1u8fR1 ILE 69 HG12 -0.56 -0.00 -0.11 -0.04 1.49 0.78 1u8fR1 ILE 69 HG13 -0.39 -0.07 -0.35 -0.04 1.21 0.36 1u8fR1 ILE 69 HG23 -0.88 0.02 -0.09 -0.04 0.93 -0.07 1u8fR1 ILE 69 HD13 -1.00 0.00 -0.11 -0.04 0.88 -0.27 1u8fR1 ASN 70 H 0.02 0.62 0.27 -0.55 8.53 8.89 1u8fR1 ASN 70 HA 0.05 -0.07 0.39 -0.75 4.76 4.36 1u8fR1 ASN 70 HB2 0.03 0.17 -0.08 -0.04 2.88 2.96 1u8fR1 ASN 70 HB3 0.10 0.04 0.27 -0.04 2.79 3.16 1u8fR1 ASN 70 HD21 0.18 -0.03 0.03 -0.04 7.03 7.17 1u8fR1 ASN 70 HD22 0.24 0.14 0.06 -0.04 7.74 8.13 1u8fR1 GLY 71 H 0.00 0.04 -0.46 -0.55 8.43 7.47 1u8fR1 GLY 71 HA2 0.02 -0.05 0.15 -0.51 4.01 3.61 1u8fR1 GLY 71 HA3 0.03 0.12 0.39 -0.51 4.01 4.04 1u8fR1 ASN 72 H 0.04 0.51 -0.56 -0.55 8.53 7.97 1u8fR1 ASN 72 HA 0.06 0.20 0.85 -0.75 4.76 5.12 1u8fR1 ASN 72 HB2 0.33 0.04 0.18 -0.04 2.88 3.39 1u8fR1 ASN 72 HB3 0.16 0.07 0.01 -0.04 2.79 2.99 1u8fR1 ASN 72 HD21 0.09 -0.03 -0.04 -0.04 7.03 7.00 1u8fR1 ASN 72 HD22 0.07 0.02 -0.02 -0.04 7.74 7.77 1u8fR1 PRO 73 HA -0.02 -0.02 0.38 -0.51 4.44 4.27 1u8fR1 PRO 73 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 1u8fR1 PRO 73 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.91 1u8fR1 PRO 73 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1u8fR1 PRO 73 HG3 -0.00 -0.02 -0.06 -0.04 2.03 1.91 1u8fR1 PRO 73 HD2 0.02 0.10 0.23 -0.04 3.68 4.00 1u8fR1 PRO 73 HD3 0.02 0.43 0.34 -0.04 3.65 4.41 1u8fR1 ILE 74 H -0.05 0.30 0.20 -0.55 8.25 8.15 1u8fR1 ILE 74 HA -0.01 0.31 0.91 -0.75 4.18 4.64 1u8fR1 ILE 74 HB -0.09 -0.08 0.15 -0.04 1.89 1.83 1u8fR1 ILE 74 HG12 0.08 0.23 -0.21 -0.04 1.49 1.55 1u8fR1 ILE 74 HG13 0.05 0.15 -0.21 -0.04 1.21 1.16 1u8fR1 ILE 74 HG23 -0.04 -0.03 -0.47 -0.04 0.93 0.35 1u8fR1 ILE 74 HD13 0.09 -0.06 -0.11 -0.04 0.88 0.75 1u8fR1 THR 75 H -0.05 0.68 0.30 -0.55 8.28 8.66 1u8fR1 THR 75 HA -0.20 0.04 0.59 -0.75 4.39 4.06 1u8fR1 THR 75 HB -0.16 0.02 0.26 -0.04 4.32 4.40 1u8fR1 THR 75 HG23 -0.72 -0.03 -0.12 -0.04 1.22 0.32 1u8fR1 ILE 76 H -0.31 0.23 0.31 -0.55 8.25 7.94 1u8fR1 ILE 76 HA -0.23 0.27 1.16 -0.75 4.18 4.63 1u8fR1 ILE 76 HB -0.17 0.04 0.22 -0.04 1.89 1.94 1u8fR1 ILE 76 HG12 -0.16 0.10 0.06 -0.04 1.49 1.45 1u8fR1 ILE 76 HG13 -0.14 -0.10 -0.03 -0.04 1.21 0.90 1u8fR1 ILE 76 HG23 -0.11 -0.03 -0.10 -0.04 0.93 0.65 1u8fR1 ILE 76 HD13 -0.20 0.03 -0.14 -0.04 0.88 0.52 1u8fR1 PHE 77 H -0.06 0.76 0.49 -0.55 8.34 8.98 1u8fR1 PHE 77 HA -0.11 0.20 0.91 -0.75 4.62 4.86 1u8fR1 PHE 77 HB2 -0.25 -0.01 0.05 -0.04 3.15 2.89 1u8fR1 PHE 77 HB3 -0.22 -0.14 0.06 -0.04 3.06 2.72 1u8fR1 PHE 77 HD2 -0.30 -0.01 -0.11 -0.04 7.28 6.82 1u8fR1 PHE 77 HE2 -0.14 0.05 -0.11 -0.04 7.38 7.14 1u8fR1 PHE 77 HZ -0.11 0.16 -0.08 -0.04 7.32 7.25 1u8fR1 GLN 78 H 0.08 0.19 0.05 -0.55 8.47 8.24 1u8fR1 GLN 78 HA 0.00 0.08 0.51 -0.75 4.36 4.20 1u8fR1 GLN 78 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 1u8fR1 GLN 78 HB3 -0.03 0.02 0.14 -0.04 2.02 2.10 1u8fR1 GLN 78 HG2 -0.02 -0.04 -0.68 -0.04 2.40 1.63 1u8fR1 GLN 78 HG3 -0.02 -0.02 -0.09 -0.04 2.39 2.23 1u8fR1 GLN 78 HE21 0.01 0.45 0.10 -0.04 6.97 7.49 1u8fR1 GLN 78 HE22 -0.02 0.07 -0.09 -0.04 7.69 7.61 1u8fR1 GLU 79 H -0.02 0.10 -0.12 -0.55 8.60 8.01 1u8fR1 GLU 79 HA -0.05 0.17 0.71 -0.75 4.29 4.36 1u8fR1 GLU 79 HB2 -0.14 -0.00 -0.11 -0.04 2.09 1.80 1u8fR1 GLU 79 HB3 -0.11 0.02 -0.08 -0.04 1.99 1.78 1u8fR1 GLU 79 HG2 -0.11 -0.15 -0.06 -0.04 2.34 1.97 1u8fR1 GLU 79 HG3 -0.26 0.11 -0.34 -0.04 2.34 1.81 1u8fR1 ARG 80 H -0.04 0.18 0.16 -0.55 8.46 8.22 1u8fR1 ARG 80 HA 0.03 0.12 0.60 -0.75 4.34 4.34 1u8fR1 ARG 80 HB2 0.00 0.01 0.07 -0.04 1.90 1.94 1u8fR1 ARG 80 HB3 0.06 0.02 0.06 -0.04 1.80 1.90 1u8fR1 ARG 80 HG2 -0.19 -0.03 -0.06 -0.04 1.67 1.36 1u8fR1 ARG 80 HG3 -0.09 0.05 0.03 -0.04 1.67 1.61 1u8fR1 ARG 80 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 1u8fR1 ARG 80 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 1u8fR1 ASP 81 H -0.03 0.03 -0.09 -0.55 8.40 7.76 1u8fR1 ASP 81 HA -0.04 0.27 0.85 -0.75 4.63 4.96 1u8fR1 ASP 81 HB2 -0.02 0.07 0.00 -0.04 2.71 2.73 1u8fR1 ASP 81 HB3 -0.05 -0.01 0.13 -0.04 2.70 2.72 1u8fR1 PRO 82 HA -0.13 0.04 0.26 -0.51 4.44 4.09 1u8fR1 PRO 82 HB2 -0.59 0.04 -0.04 -0.04 2.28 1.65 1u8fR1 PRO 82 HB3 -0.90 0.03 -0.03 -0.04 2.02 1.08 1u8fR1 PRO 82 HG2 -1.98 0.05 0.03 -0.04 2.03 0.09 1u8fR1 PRO 82 HG3 -0.60 0.02 -0.02 -0.04 2.03 1.39 1u8fR1 PRO 82 HD2 -0.40 0.09 0.18 -0.04 3.68 3.51 1u8fR1 PRO 82 HD3 -0.19 0.43 0.22 -0.04 3.65 4.08 1u8fR1 SER 83 H -0.19 0.07 -0.32 -0.55 8.46 7.47 1u8fR1 SER 83 HA -0.10 0.37 0.40 -0.75 4.49 4.41 1u8fR1 SER 83 HB2 -0.07 0.07 0.05 -0.04 3.95 3.96 1u8fR1 SER 83 HB3 -0.10 -0.03 0.09 -0.04 3.93 3.86 1u8fR1 LYS 84 H -0.15 0.43 -0.39 -0.55 8.42 7.76 1u8fR1 LYS 84 HA -0.13 0.19 0.60 -0.75 4.32 4.23 1u8fR1 LYS 84 HB2 -0.13 0.04 0.06 -0.04 1.87 1.79 1u8fR1 LYS 84 HB3 -0.12 -0.03 0.07 -0.04 1.79 1.67 1u8fR1 LYS 84 HG2 -0.08 -0.09 -0.07 -0.04 1.46 1.18 1u8fR1 LYS 84 HG3 -0.07 -0.07 0.01 -0.04 1.46 1.30 1u8fR1 LYS 84 HD2 -0.07 0.00 -0.00 -0.04 1.69 1.59 1u8fR1 LYS 84 HD3 -0.07 0.12 -0.14 -0.04 1.68 1.55 1u8fR1 LYS 84 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1u8fR1 LYS 84 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.91 1u8fR1 ILE 85 H -0.30 0.31 -0.25 -0.55 8.25 7.46 1u8fR1 ILE 85 HA -0.83 -0.03 0.45 -0.75 4.18 3.01 1u8fR1 ILE 85 HB -0.98 0.11 0.09 -0.04 1.89 1.07 1u8fR1 ILE 85 HG12 -0.45 -0.13 -0.09 -0.04 1.49 0.78 1u8fR1 ILE 85 HG13 -0.29 0.03 -0.04 -0.04 1.21 0.87 1u8fR1 ILE 85 HG23 -2.28 -0.03 -0.21 -0.04 0.93 -1.63 1u8fR1 ILE 85 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 1u8fR1 LYS 86 H -1.05 0.11 0.12 -0.55 8.42 7.04 1u8fR1 LYS 86 HA -0.23 0.29 0.68 -0.75 4.32 4.31 1u8fR1 LYS 86 HB2 -0.15 -0.03 0.20 -0.04 1.87 1.85 1u8fR1 LYS 86 HB3 -0.05 -0.06 0.17 -0.04 1.79 1.80 1u8fR1 LYS 86 HG2 -0.13 0.09 -0.01 -0.04 1.46 1.37 1u8fR1 LYS 86 HG3 -0.21 0.05 0.08 -0.04 1.46 1.35 1u8fR1 LYS 86 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 1u8fR1 LYS 86 HD3 -0.02 -0.00 0.04 -0.04 1.68 1.66 1u8fR1 LYS 86 HE2 -0.05 0.04 0.01 -0.04 2.99 2.95 1u8fR1 LYS 86 HE3 -0.05 -0.00 0.03 -0.04 2.99 2.93 1u8fR1 TRP 87 H -0.24 0.49 -0.15 -0.55 7.97 7.51 1u8fR1 TRP 87 HA 0.04 -0.03 0.25 -0.75 4.62 4.12 1u8fR1 TRP 87 HB2 -0.01 0.03 -0.15 -0.04 3.23 3.06 1u8fR1 TRP 87 HB3 0.01 0.11 -0.15 -0.04 3.23 3.16 1u8fR1 TRP 87 HD1 0.04 0.20 0.05 -0.04 7.22 7.47 1u8fR1 TRP 87 HE1 0.57 -0.05 -0.04 -0.04 10.20 10.65 1u8fR1 TRP 87 HE3 0.10 0.04 -0.14 -0.04 7.59 7.56 1u8fR1 TRP 87 HZ2 0.03 -0.06 -0.17 -0.04 7.44 7.20 1u8fR1 TRP 87 HZ3 0.14 -0.00 -0.33 -0.04 7.13 6.90 1u8fR1 TRP 87 HH2 0.08 0.06 -0.42 -0.04 7.19 6.87 1u8fR1 GLY 88 H 0.17 0.66 0.04 -0.55 8.43 8.76 1u8fR1 GLY 88 HA2 0.12 0.17 0.23 -0.51 4.01 4.02 1u8fR1 GLY 88 HA3 0.09 0.08 0.32 -0.51 4.01 3.98 1u8fR1 ASP 89 H 0.07 0.14 -0.24 -0.55 8.40 7.82 1u8fR1 ASP 89 HA 0.05 0.10 0.47 -0.75 4.63 4.51 1u8fR1 ASP 89 HB2 0.08 0.05 0.05 -0.04 2.71 2.84 1u8fR1 ASP 89 HB3 0.05 -0.01 0.06 -0.04 2.70 2.76 1u8fR1 ALA 90 H 0.18 0.28 -0.33 -0.55 8.40 7.98 1u8fR1 ALA 90 HA 0.11 0.06 0.50 -0.75 4.34 4.26 1u8fR1 ALA 90 HB3 0.32 -0.01 0.05 -0.04 1.41 1.73 1u8fR1 GLY 91 H 0.12 0.29 -0.56 -0.55 8.43 7.73 1u8fR1 GLY 91 HA2 0.05 0.07 0.21 -0.51 4.01 3.83 1u8fR1 GLY 91 HA3 0.04 0.09 0.51 -0.51 4.01 4.15 1u8fR1 ALA 92 H 0.19 0.36 -0.25 -0.55 8.40 8.16 1u8fR1 ALA 92 HA 0.01 0.06 0.25 -0.75 4.34 3.90 1u8fR1 ALA 92 HB3 0.16 -0.03 -0.15 -0.04 1.41 1.34 1u8fR1 GLU 93 H -0.10 0.49 0.28 -0.55 8.60 8.72 1u8fR1 GLU 93 HA -0.01 0.09 0.58 -0.75 4.29 4.19 1u8fR1 GLU 93 HB2 -0.15 0.04 0.21 -0.04 2.09 2.15 1u8fR1 GLU 93 HB3 -0.40 0.01 0.21 -0.04 1.99 1.77 1u8fR1 GLU 93 HG2 -0.00 -0.08 -0.02 -0.04 2.34 2.20 1u8fR1 GLU 93 HG3 -0.03 0.02 0.08 -0.04 2.34 2.37 1u8fR1 TYR 94 H -0.13 0.41 0.28 -0.55 8.29 8.30 1u8fR1 TYR 94 HA -0.15 0.28 1.02 -0.75 4.56 4.96 1u8fR1 TYR 94 HB2 -0.14 -0.03 -0.02 -0.04 3.06 2.83 1u8fR1 TYR 94 HB3 -0.14 -0.04 -0.08 -0.04 2.98 2.68 1u8fR1 TYR 94 HD2 -0.09 0.01 -0.24 -0.04 7.15 6.79 1u8fR1 TYR 94 HE2 -0.07 0.13 -0.07 -0.04 6.85 6.80 1u8fR1 VAL 95 H -0.18 0.53 0.34 -0.55 8.24 8.38 1u8fR1 VAL 95 HA -0.54 0.27 1.07 -0.75 4.13 4.17 1u8fR1 VAL 95 HB -0.59 0.03 0.05 -0.04 2.12 1.57 1u8fR1 VAL 95 HG13 -1.07 -0.05 -0.34 -0.04 0.97 -0.54 1u8fR1 VAL 95 HG23 -1.65 0.00 -0.28 -0.04 0.95 -1.02 1u8fR1 VAL 96 H -0.25 0.74 0.37 -0.55 8.24 8.55 1u8fR1 VAL 96 HA -0.09 0.24 0.88 -0.75 4.13 4.40 1u8fR1 VAL 96 HB -0.04 -0.06 0.24 -0.04 2.12 2.22 1u8fR1 VAL 96 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1u8fR1 VAL 96 HG23 -0.06 0.03 -0.09 -0.04 0.95 0.79 1u8fR1 GLU 97 H -0.02 0.69 0.24 -0.55 8.60 8.96 1u8fR1 GLU 97 HA 0.09 0.08 0.81 -0.75 4.29 4.52 1u8fR1 GLU 97 HB2 0.10 0.09 0.02 -0.04 2.09 2.26 1u8fR1 GLU 97 HB3 0.10 0.02 0.16 -0.04 1.99 2.22 1u8fR1 GLU 97 HG2 0.31 0.19 0.04 -0.04 2.34 2.84 1u8fR1 GLU 97 HG3 0.22 -0.15 -0.06 -0.04 2.34 2.30 1u8fR1 SER 98 H 0.14 0.72 0.29 -0.55 8.46 9.06 1u8fR1 SER 98 HA 0.11 0.14 0.98 -0.75 4.49 4.97 1u8fR1 SER 98 HB2 0.10 -0.15 0.18 -0.04 3.95 4.04 1u8fR1 SER 98 HB3 0.10 0.03 -0.12 -0.04 3.93 3.90 1u8fR1 THR 99 H 0.19 0.06 -0.03 -0.55 8.28 7.94 1u8fR1 THR 99 HA 0.12 0.15 0.70 -0.75 4.39 4.61 1u8fR1 THR 99 HB 0.09 0.07 0.05 -0.04 4.32 4.50 1u8fR1 THR 99 HG23 0.33 0.02 -0.12 -0.04 1.22 1.42 1u8fR1 GLY 100 H 0.07 0.04 -0.10 -0.55 8.43 7.89 1u8fR1 GLY 100 HA2 0.02 0.05 0.21 -0.51 4.01 3.78 1u8fR1 GLY 100 HA3 -0.00 0.21 0.53 -0.51 4.01 4.24 1u8fR1 VAL 101 H -0.17 -0.04 -0.23 -0.55 8.24 7.25 1u8fR1 VAL 101 HA -0.15 0.29 0.95 -0.75 4.13 4.45 1u8fR1 VAL 101 HB -0.38 0.03 0.12 -0.04 2.12 1.85 1u8fR1 VAL 101 HG13 -0.13 0.05 -0.22 -0.04 0.97 0.62 1u8fR1 VAL 101 HG23 -1.08 -0.01 -0.16 -0.04 0.95 -0.34 1u8fR1 PHE 102 H 0.01 0.00 -0.13 -0.55 8.34 7.67 1u8fR1 PHE 102 HA 0.05 0.20 0.76 -0.75 4.62 4.87 1u8fR1 PHE 102 HB2 0.12 -0.03 0.06 -0.04 3.15 3.26 1u8fR1 PHE 102 HB3 0.06 0.05 -0.13 -0.04 3.06 3.00 1u8fR1 PHE 102 HD2 0.10 -0.04 -0.02 -0.04 7.28 7.27 1u8fR1 PHE 102 HE2 0.08 0.02 -0.03 -0.04 7.38 7.41 1u8fR1 PHE 102 HZ 0.06 0.18 0.04 -0.04 7.32 7.56 1u8fR1 THR 103 H 0.08 0.20 -0.22 -0.55 8.28 7.79 1u8fR1 THR 103 HA 0.11 0.21 0.55 -0.75 4.39 4.50 1u8fR1 THR 103 HB 0.05 0.21 0.10 -0.04 4.32 4.64 1u8fR1 THR 103 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.02 1u8fR1 THR 104 H 0.10 0.04 -0.17 -0.55 8.28 7.69 1u8fR1 THR 104 HA 0.05 0.09 0.74 -0.75 4.39 4.51 1u8fR1 THR 104 HB 0.04 0.02 0.12 -0.04 4.32 4.46 1u8fR1 THR 104 HG23 0.04 0.02 -0.00 -0.04 1.22 1.24 1u8fR1 MET 105 H 0.04 0.15 0.11 -0.55 8.47 8.21 1u8fR1 MET 105 HA 0.05 0.15 0.31 -0.75 4.52 4.27 1u8fR1 MET 105 HB2 0.03 -0.06 0.07 -0.04 2.15 2.14 1u8fR1 MET 105 HB3 0.03 0.12 -0.04 -0.04 2.03 2.09 1u8fR1 MET 105 HG2 0.03 -0.20 -0.16 -0.04 2.63 2.26 1u8fR1 MET 105 HG3 0.02 0.13 -0.13 -0.04 2.56 2.55 1u8fR1 MET 105 HE3 0.02 0.02 0.04 -0.04 2.10 2.14 1u8fR1 GLU 106 H 0.03 0.01 -0.20 -0.55 8.60 7.90 1u8fR1 GLU 106 HA 0.02 0.18 0.36 -0.75 4.29 4.10 1u8fR1 GLU 106 HB2 0.02 0.05 0.05 -0.04 2.09 2.17 1u8fR1 GLU 106 HB3 0.03 -0.12 0.04 -0.04 1.99 1.91 1u8fR1 GLU 106 HG2 0.02 0.02 -0.05 -0.04 2.34 2.29 1u8fR1 GLU 106 HG3 0.02 0.01 -0.27 -0.04 2.34 2.05 1u8fR1 LYS 107 H 0.06 -0.04 -0.23 -0.55 8.42 7.67 1u8fR1 LYS 107 HA 0.02 0.14 0.46 -0.75 4.32 4.17 1u8fR1 LYS 107 HB2 0.18 -0.14 0.01 -0.04 1.87 1.87 1u8fR1 LYS 107 HB3 0.32 0.05 0.05 -0.04 1.79 2.16 1u8fR1 LYS 107 HG2 0.13 0.08 0.01 -0.04 1.46 1.64 1u8fR1 LYS 107 HG3 0.09 -0.09 0.02 -0.04 1.46 1.44 1u8fR1 LYS 107 HD2 0.13 -0.17 0.04 -0.04 1.69 1.64 1u8fR1 LYS 107 HD3 0.27 0.16 0.12 -0.04 1.68 2.19 1u8fR1 LYS 107 HE2 0.10 0.04 0.02 -0.04 2.99 3.10 1u8fR1 LYS 107 HE3 0.07 -0.04 0.01 -0.04 2.99 2.98 1u8fR1 ALA 108 H 0.09 0.63 -0.14 -0.55 8.40 8.43 1u8fR1 ALA 108 HA 0.12 -0.01 0.42 -0.75 4.34 4.12 1u8fR1 ALA 108 HB3 0.12 0.04 -0.01 -0.04 1.41 1.52 1u8fR1 GLY 109 H 0.03 0.35 -0.50 -0.55 8.43 7.76 1u8fR1 GLY 109 HA2 0.04 0.06 0.33 -0.51 4.01 3.93 1u8fR1 GLY 109 HA3 0.02 0.13 0.26 -0.51 4.01 3.91 1u8fR1 ALA 110 H -0.11 0.40 -0.60 -0.55 8.40 7.55 1u8fR1 ALA 110 HA -0.07 0.06 0.36 -0.75 4.34 3.93 1u8fR1 ALA 110 HB3 -0.27 -0.02 0.02 -0.04 1.41 1.10 1u8fR1 HIS 111 H -0.09 0.40 -0.38 -0.55 8.41 7.80 1u8fR1 HIS 111 HA 0.27 0.12 0.33 -0.75 4.63 4.60 1u8fR1 HIS 111 HB2 -0.00 0.14 -0.04 -0.04 3.26 3.32 1u8fR1 HIS 111 HB3 -0.05 -0.02 -0.06 -0.04 3.20 3.02 1u8fR1 HIS 111 HD2 0.02 0.17 0.07 -0.04 6.97 7.19 1u8fR1 HIS 111 HE1 0.33 -0.07 -0.05 -0.04 7.75 7.92 1u8fR1 LEU 112 H 0.09 0.40 -0.40 -0.55 8.37 7.91 1u8fR1 LEU 112 HA 0.09 0.26 0.39 -0.75 4.35 4.33 1u8fR1 LEU 112 HB2 0.04 0.11 0.08 -0.04 1.64 1.83 1u8fR1 LEU 112 HB3 0.04 0.03 0.02 -0.04 1.64 1.69 1u8fR1 LEU 112 HG 0.06 -0.13 -0.05 -0.04 1.64 1.48 1u8fR1 LEU 112 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1u8fR1 LEU 112 HD23 0.04 0.02 -0.33 -0.04 0.89 0.58 1u8fR1 GLN 113 H 0.04 0.26 -0.32 -0.55 8.47 7.90 1u8fR1 GLN 113 HA 0.02 0.05 0.42 -0.75 4.36 4.10 1u8fR1 GLN 113 HB2 -0.02 0.18 0.17 -0.04 2.15 2.45 1u8fR1 GLN 113 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.04 1u8fR1 GLN 113 HG2 -0.00 -0.00 0.02 -0.04 2.40 2.38 1u8fR1 GLN 113 HG3 -0.01 0.03 0.05 -0.04 2.39 2.42 1u8fR1 GLN 113 HE21 -0.02 -0.05 -0.00 -0.04 6.97 6.86 1u8fR1 GLN 113 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 1u8fR1 GLY 114 H 0.12 0.22 -0.46 -0.55 8.43 7.77 1u8fR1 GLY 114 HA2 -0.01 0.12 0.61 -0.51 4.01 4.22 1u8fR1 GLY 114 HA3 0.04 0.21 0.40 -0.51 4.01 4.14 1u8fR1 GLY 115 H 0.10 0.50 -0.41 -0.55 8.43 8.06 1u8fR1 GLY 115 HA2 0.07 0.07 0.27 -0.51 4.01 3.91 1u8fR1 GLY 115 HA3 0.10 -0.07 0.89 -0.51 4.01 4.42 1u8fR1 ALA 116 H 0.22 0.18 -0.07 -0.55 8.40 8.18 1u8fR1 ALA 116 HA 0.04 0.27 0.38 -0.75 4.34 4.27 1u8fR1 ALA 116 HB3 -0.09 -0.04 -0.22 -0.04 1.41 1.01 1u8fR1 LYS 117 H 0.05 0.64 0.38 -0.55 8.42 8.94 1u8fR1 LYS 117 HA 0.05 0.13 0.82 -0.75 4.32 4.56 1u8fR1 LYS 117 HB2 0.13 0.04 0.17 -0.04 1.87 2.17 1u8fR1 LYS 117 HB3 0.08 -0.04 0.06 -0.04 1.79 1.85 1u8fR1 LYS 117 HG2 0.04 0.06 0.10 -0.04 1.46 1.62 1u8fR1 LYS 117 HG3 0.04 -0.06 0.05 -0.04 1.46 1.45 1u8fR1 LYS 117 HD2 0.04 -0.06 0.03 -0.04 1.69 1.66 1u8fR1 LYS 117 HD3 0.04 0.09 -0.14 -0.04 1.68 1.64 1u8fR1 LYS 117 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.90 1u8fR1 LYS 117 HE3 0.04 0.13 -0.01 -0.04 2.99 3.11 1u8fR1 ARG 118 H 0.08 0.38 0.33 -0.55 8.46 8.70 1u8fR1 ARG 118 HA -0.01 0.33 0.88 -0.75 4.34 4.79 1u8fR1 ARG 118 HB2 -0.35 -0.12 -0.03 -0.04 1.90 1.36 1u8fR1 ARG 118 HB3 -0.20 0.00 0.01 -0.04 1.80 1.57 1u8fR1 ARG 118 HG2 0.01 0.12 -0.02 -0.04 1.67 1.74 1u8fR1 ARG 118 HG3 0.10 -0.11 -0.47 -0.04 1.67 1.16 1u8fR1 ARG 118 HD2 -0.36 -0.10 -0.13 -0.04 3.22 2.58 1u8fR1 ARG 118 HD3 -0.02 0.10 -0.06 -0.04 3.22 3.20 1u8fR1 VAL 119 H -0.05 0.79 0.38 -0.55 8.24 8.82 1u8fR1 VAL 119 HA -0.13 0.16 1.13 -0.75 4.13 4.54 1u8fR1 VAL 119 HB 0.03 -0.06 0.12 -0.04 2.12 2.16 1u8fR1 VAL 119 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.82 1u8fR1 VAL 119 HG23 0.02 0.05 -0.23 -0.04 0.95 0.75 1u8fR1 ILE 120 H -0.11 0.68 0.31 -0.55 8.25 8.58 1u8fR1 ILE 120 HA -0.03 0.25 0.96 -0.75 4.18 4.60 1u8fR1 ILE 120 HB -0.08 -0.06 0.10 -0.04 1.89 1.80 1u8fR1 ILE 120 HG12 -0.19 0.03 -0.17 -0.04 1.49 1.12 1u8fR1 ILE 120 HG13 -0.18 0.07 -0.25 -0.04 1.21 0.80 1u8fR1 ILE 120 HG23 -0.05 -0.00 -0.26 -0.04 0.93 0.57 1u8fR1 ILE 120 HD13 -0.29 -0.03 -0.30 -0.04 0.88 0.22 1u8fR1 ILE 121 H 0.05 0.89 0.37 -0.55 8.25 9.01 1u8fR1 ILE 121 HA 0.08 0.05 0.75 -0.75 4.18 4.30 1u8fR1 ILE 121 HB 0.08 -0.01 0.25 -0.04 1.89 2.17 1u8fR1 ILE 121 HG12 0.11 -0.02 0.01 -0.04 1.49 1.54 1u8fR1 ILE 121 HG13 0.07 0.10 -0.01 -0.04 1.21 1.33 1u8fR1 ILE 121 HG23 0.09 -0.04 -0.06 -0.04 0.93 0.88 1u8fR1 ILE 121 HD13 0.08 0.00 -0.17 -0.04 0.88 0.74 1u8fR1 SER 122 H 0.10 0.58 0.24 -0.55 8.46 8.84 1u8fR1 SER 122 HA 0.24 0.12 0.54 -0.75 4.49 4.64 1u8fR1 SER 122 HB2 0.39 -0.01 0.12 -0.04 3.95 4.41 1u8fR1 SER 122 HB3 0.14 0.03 -0.02 -0.04 3.93 4.04 1u8fR1 ALA 123 H 0.13 0.43 -0.56 -0.55 8.40 7.86 1u8fR1 ALA 123 HA 0.02 0.13 0.45 -0.75 4.34 4.19 1u8fR1 ALA 123 HB3 0.03 -0.00 -0.09 -0.04 1.41 1.30 1u8fR1 PRO 124 HA 0.03 0.02 0.41 -0.51 4.44 4.39 1u8fR1 PRO 124 HB2 -0.00 0.02 -0.08 -0.04 2.28 2.18 1u8fR1 PRO 124 HB3 0.00 0.07 -0.01 -0.04 2.02 2.04 1u8fR1 PRO 124 HG2 -0.01 -0.03 -0.04 -0.04 2.03 1.91 1u8fR1 PRO 124 HG3 0.01 -0.08 -0.20 -0.04 2.03 1.71 1u8fR1 PRO 124 HD2 -0.01 0.10 0.11 -0.04 3.68 3.84 1u8fR1 PRO 124 HD3 -0.02 0.15 0.00 -0.04 3.65 3.74 1u8fR1 SER 125 H 0.01 0.25 0.16 -0.55 8.46 8.34 1u8fR1 SER 125 HA 0.03 0.15 0.88 -0.75 4.49 4.79 1u8fR1 SER 125 HB2 0.04 0.15 -0.00 -0.04 3.95 4.10 1u8fR1 SER 125 HB3 0.02 0.16 0.09 -0.04 3.93 4.17 1u8fR1 ALA 126 H 0.02 0.11 0.06 -0.55 8.40 8.04 1u8fR1 ALA 126 HA -0.00 0.13 0.43 -0.75 4.34 4.15 1u8fR1 ALA 126 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 1u8fR1 ASP 127 H 0.01 -0.17 -0.10 -0.55 8.40 7.59 1u8fR1 ASP 127 HA -0.01 0.34 0.88 -0.75 4.63 5.09 1u8fR1 ASP 127 HB2 0.01 0.09 0.09 -0.04 2.71 2.86 1u8fR1 ASP 127 HB3 0.01 0.06 -0.15 -0.04 2.70 2.58 1u8fR1 ALA 128 H 0.02 -0.15 -0.01 -0.55 8.40 7.70 1u8fR1 ALA 128 HA 0.02 0.21 0.59 -0.75 4.34 4.40 1u8fR1 ALA 128 HB3 0.04 -0.01 -0.10 -0.04 1.41 1.30 1u8fR1 PRO 129 HA -0.15 0.04 0.42 -0.51 4.44 4.24 1u8fR1 PRO 129 HB2 0.05 -0.02 0.10 -0.04 2.28 2.37 1u8fR1 PRO 129 HB3 -0.14 0.09 0.08 -0.04 2.02 2.00 1u8fR1 PRO 129 HG2 0.08 0.03 0.14 -0.04 2.03 2.24 1u8fR1 PRO 129 HG3 -0.00 0.06 0.14 -0.04 2.03 2.19 1u8fR1 PRO 129 HD2 0.07 0.32 0.39 -0.04 3.68 4.42 1u8fR1 PRO 129 HD3 0.03 0.10 0.35 -0.04 3.65 4.08 1u8fR1 MET 130 H -0.26 0.16 0.18 -0.55 8.47 8.00 1u8fR1 MET 130 HA -0.11 0.19 0.97 -0.75 4.52 4.82 1u8fR1 MET 130 HB2 -0.12 0.02 0.01 -0.04 2.15 2.02 1u8fR1 MET 130 HB3 -0.05 -0.06 -0.09 -0.04 2.03 1.79 1u8fR1 MET 130 HG2 -0.03 -0.02 -0.05 -0.04 2.63 2.49 1u8fR1 MET 130 HG3 -0.06 0.17 0.04 -0.04 2.56 2.66 1u8fR1 MET 130 HE3 -0.03 0.00 -0.05 -0.04 2.10 1.98 1u8fR1 PHE 131 H 0.08 0.62 0.29 -0.55 8.34 8.78 1u8fR1 PHE 131 HA 0.03 0.17 0.80 -0.75 4.62 4.87 1u8fR1 PHE 131 HB2 0.01 0.04 -0.03 -0.04 3.15 3.12 1u8fR1 PHE 131 HB3 0.03 -0.10 -0.16 -0.04 3.06 2.79 1u8fR1 PHE 131 HD2 0.05 0.03 -0.17 -0.04 7.28 7.15 1u8fR1 PHE 131 HE2 0.11 0.01 -0.19 -0.04 7.38 7.27 1u8fR1 PHE 131 HZ 0.09 0.02 -0.13 -0.04 7.32 7.26 1u8fR1 VAL 132 H 0.17 0.17 0.00 -0.55 8.24 8.03 1u8fR1 VAL 132 HA 0.06 0.23 0.75 -0.75 4.13 4.41 1u8fR1 VAL 132 HB 0.06 -0.06 -0.00 -0.04 2.12 2.08 1u8fR1 VAL 132 HG13 0.04 0.04 -0.18 -0.04 0.97 0.83 1u8fR1 VAL 132 HG23 0.04 0.01 -0.34 -0.04 0.95 0.62 1u8fR1 MET 133 H -0.01 0.22 0.04 -0.55 8.47 8.17 1u8fR1 MET 133 HA -0.08 -0.05 0.43 -0.75 4.52 4.07 1u8fR1 MET 133 HB2 -0.09 0.02 0.11 -0.04 2.15 2.15 1u8fR1 MET 133 HB3 -0.21 0.11 -0.03 -0.04 2.03 1.85 1u8fR1 MET 133 HG2 -0.13 -0.03 0.02 -0.04 2.63 2.45 1u8fR1 MET 133 HG3 -0.18 0.07 -0.01 -0.04 2.56 2.40 1u8fR1 MET 133 HE3 -0.65 0.02 -0.08 -0.04 2.10 1.34 1u8fR1 GLY 134 H 0.54 0.08 0.18 -0.55 8.43 8.68 1u8fR1 GLY 134 HA2 0.16 0.10 0.36 -0.51 4.01 4.12 1u8fR1 GLY 134 HA3 0.07 0.17 0.59 -0.51 4.01 4.33 1u8fR1 VAL 135 H 0.14 0.30 -0.27 -0.55 8.24 7.86 1u8fR1 VAL 135 HA 0.04 0.27 0.98 -0.75 4.13 4.66 1u8fR1 VAL 135 HB 0.06 -0.05 -0.00 -0.04 2.12 2.09 1u8fR1 VAL 135 HG13 0.02 0.02 -0.22 -0.04 0.97 0.75 1u8fR1 VAL 135 HG23 0.04 0.00 -0.40 -0.04 0.95 0.55 1u8fR1 ASN 136 H 0.12 0.24 0.24 -0.55 8.53 8.58 1u8fR1 ASN 136 HA 0.02 0.23 0.76 -0.75 4.76 5.02 1u8fR1 ASN 136 HB2 0.08 0.04 0.23 -0.04 2.88 3.19 1u8fR1 ASN 136 HB3 0.05 0.28 -0.07 -0.04 2.79 3.00 1u8fR1 ASN 136 HD21 -0.22 0.38 0.19 -0.04 7.03 7.34 1u8fR1 ASN 136 HD22 -0.03 0.07 0.10 -0.04 7.74 7.83 1u8fR1 HIS 137 H 0.10 0.09 0.10 -0.55 8.41 8.14 1u8fR1 HIS 137 HA -0.01 0.12 0.40 -0.75 4.63 4.38 1u8fR1 HIS 137 HB2 -0.36 0.11 0.03 -0.04 3.26 3.01 1u8fR1 HIS 137 HB3 -0.11 -0.08 -0.07 -0.04 3.20 2.90 1u8fR1 HIS 137 HD2 -1.49 0.08 -0.23 -0.04 6.97 5.29 1u8fR1 HIS 137 HE1 -0.08 0.15 0.02 -0.04 7.75 7.79 1u8fR1 GLU 138 H -0.46 0.06 -0.36 -0.55 8.60 7.29 1u8fR1 GLU 138 HA -0.10 0.14 0.40 -0.75 4.29 3.98 1u8fR1 GLU 138 HB2 -0.15 0.00 -0.06 -0.04 2.09 1.84 1u8fR1 GLU 138 HB3 -0.07 0.06 0.05 -0.04 1.99 1.98 1u8fR1 GLU 138 HG2 -0.72 -0.14 -0.05 -0.04 2.34 1.39 1u8fR1 GLU 138 HG3 -0.19 0.04 -0.03 -0.04 2.34 2.13 1u8fR1 LYS 139 H 0.06 0.29 -0.57 -0.55 8.42 7.65 1u8fR1 LYS 139 HA 0.06 0.11 0.56 -0.75 4.32 4.29 1u8fR1 LYS 139 HB2 0.32 0.18 0.10 -0.04 1.87 2.43 1u8fR1 LYS 139 HB3 0.18 -0.06 0.09 -0.04 1.79 1.96 1u8fR1 LYS 139 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.45 1u8fR1 LYS 139 HG3 0.05 -0.10 -0.02 -0.04 1.46 1.35 1u8fR1 LYS 139 HD2 0.07 0.03 0.10 -0.04 1.69 1.85 1u8fR1 LYS 139 HD3 0.05 -0.03 0.04 -0.04 1.68 1.71 1u8fR1 LYS 139 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1u8fR1 LYS 139 HE3 0.02 0.01 0.06 -0.04 2.99 3.03 1u8fR1 TYR 140 H 0.05 0.30 -0.35 -0.55 8.29 7.74 1u8fR1 TYR 140 HA -0.16 -0.02 0.45 -0.75 4.56 4.08 1u8fR1 TYR 140 HB2 -1.07 -0.11 0.05 -0.04 3.06 1.89 1u8fR1 TYR 140 HB3 -0.16 0.19 0.06 -0.04 2.98 3.03 1u8fR1 TYR 140 HD2 -0.24 -0.02 -0.19 -0.04 7.15 6.65 1u8fR1 TYR 140 HE2 -0.12 0.06 -0.15 -0.04 6.85 6.60 1u8fR1 ASP 141 H -0.89 0.19 0.24 -0.55 8.40 7.39 1u8fR1 ASP 141 HA -0.34 0.22 0.56 -0.75 4.63 4.31 1u8fR1 ASP 141 HB2 -0.15 -0.02 0.13 -0.04 2.71 2.64 1u8fR1 ASP 141 HB3 -0.13 0.19 -0.12 -0.04 2.70 2.60 1u8fR1 ASN 142 H -0.20 0.25 0.12 -0.55 8.53 8.16 1u8fR1 ASN 142 HA -0.17 0.13 0.35 -0.75 4.76 4.31 1u8fR1 ASN 142 HB2 -0.01 0.00 0.17 -0.04 2.88 3.01 1u8fR1 ASN 142 HB3 -0.00 0.21 0.07 -0.04 2.79 3.03 1u8fR1 ASN 142 HD21 -0.03 -0.13 0.06 -0.04 7.03 6.90 1u8fR1 ASN 142 HD22 -0.01 0.41 0.22 -0.04 7.74 8.31 1u8fR1 SER 143 H -0.19 0.05 -0.62 -0.55 8.46 7.16 1u8fR1 SER 143 HA -0.04 0.20 0.73 -0.75 4.49 4.61 1u8fR1 SER 143 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.96 1u8fR1 SER 143 HB3 -0.06 -0.01 0.00 -0.04 3.93 3.82 1u8fR1 LEU 144 H -0.20 0.44 0.02 -0.55 8.37 8.08 1u8fR1 LEU 144 HA 0.01 0.02 0.68 -0.75 4.35 4.30 1u8fR1 LEU 144 HB2 -0.02 0.07 0.16 -0.04 1.64 1.81 1u8fR1 LEU 144 HB3 0.13 -0.02 -0.01 -0.04 1.64 1.69 1u8fR1 LEU 144 HG -0.17 -0.00 0.13 -0.04 1.64 1.56 1u8fR1 LEU 144 HD13 0.19 0.00 0.06 -0.04 0.93 1.14 1u8fR1 LEU 144 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1u8fR1 LYS 145 H 0.03 0.11 0.23 -0.55 8.42 8.23 1u8fR1 LYS 145 HA 0.02 0.25 0.79 -0.75 4.32 4.63 1u8fR1 LYS 145 HB2 0.02 -0.10 0.11 -0.04 1.87 1.86 1u8fR1 LYS 145 HB3 0.02 0.07 0.13 -0.04 1.79 1.97 1u8fR1 LYS 145 HG2 0.02 0.14 -0.03 -0.04 1.46 1.55 1u8fR1 LYS 145 HG3 0.01 0.07 -0.06 -0.04 1.46 1.44 1u8fR1 LYS 145 HD2 0.02 -0.10 0.04 -0.04 1.69 1.61 1u8fR1 LYS 145 HD3 0.02 0.05 0.05 -0.04 1.68 1.77 1u8fR1 LYS 145 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 1u8fR1 LYS 145 HE3 0.02 0.06 0.02 -0.04 2.99 3.05 1u8fR1 ILE 146 H 0.05 0.11 0.05 -0.55 8.25 7.92 1u8fR1 ILE 146 HA 0.03 0.25 1.01 -0.75 4.18 4.72 1u8fR1 ILE 146 HB 0.05 -0.05 0.14 -0.04 1.89 1.98 1u8fR1 ILE 146 HG12 0.04 0.07 -0.15 -0.04 1.49 1.41 1u8fR1 ILE 146 HG13 0.03 -0.07 -0.52 -0.04 1.21 0.62 1u8fR1 ILE 146 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.77 1u8fR1 ILE 146 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.82 1u8fR1 ILE 147 H 0.05 0.69 0.34 -0.55 8.25 8.78 1u8fR1 ILE 147 HA 0.14 0.21 0.94 -0.75 4.18 4.71 1u8fR1 ILE 147 HB 0.47 0.08 0.10 -0.04 1.89 2.50 1u8fR1 ILE 147 HG12 0.01 0.07 -0.07 -0.04 1.49 1.46 1u8fR1 ILE 147 HG13 0.07 -0.10 -0.31 -0.04 1.21 0.82 1u8fR1 ILE 147 HG23 0.33 -0.00 -0.29 -0.04 0.93 0.92 1u8fR1 ILE 147 HD13 -0.12 0.01 -0.17 -0.04 0.88 0.56 1u8fR1 SER 148 H 0.13 0.78 0.31 -0.55 8.46 9.13 1u8fR1 SER 148 HA 0.08 0.20 1.10 -0.75 4.49 5.11 1u8fR1 SER 148 HB2 0.05 -0.02 -0.03 -0.04 3.95 3.91 1u8fR1 SER 148 HB3 0.02 0.11 -0.07 -0.04 3.93 3.96 1u8fR1 ASN 149 H 0.11 0.60 0.25 -0.55 8.53 8.95 1u8fR1 ASN 149 HA 0.09 0.25 0.83 -0.75 4.76 5.17 1u8fR1 ASN 149 HB2 -0.03 -0.02 -0.05 -0.04 2.88 2.74 1u8fR1 ASN 149 HB3 0.01 -0.00 0.01 -0.04 2.79 2.77 1u8fR1 ASN 149 HD21 -0.50 -0.04 -0.12 -0.04 7.03 6.32 1u8fR1 ASN 149 HD22 -1.12 -0.02 -0.09 -0.04 7.74 6.47 1u8fR1 ALA 150 H 0.10 0.01 -0.45 -0.55 8.40 7.50 1u8fR1 ALA 150 HA 0.07 -0.07 0.09 -0.75 4.34 3.68 1u8fR1 ALA 150 HB3 0.07 0.02 -0.11 -0.04 1.41 1.36 1u8fR1 SER 151 H 0.06 0.04 0.10 -0.55 8.46 8.11 1u8fR1 SER 151 HA -0.15 0.33 0.84 -0.75 4.49 4.76 1u8fR1 SER 151 HB2 -0.05 -0.02 0.15 -0.04 3.95 3.98 1u8fR1 SER 151 HB3 -0.02 0.08 0.01 -0.04 3.93 3.96 1u8fR1 CYS 152 H -0.18 0.18 0.15 -0.55 8.50 8.11 1u8fR1 CYS 152 HA 0.21 0.20 0.43 -0.75 4.58 4.66 1u8fR1 CYS 152 HB2 0.37 0.01 0.04 -0.04 2.97 3.36 1u8fR1 CYS 152 HB3 0.02 0.21 0.20 -0.04 2.97 3.36 1u8fR1 THR 153 H 0.08 0.06 -0.08 -0.55 8.28 7.78 1u8fR1 THR 153 HA -0.46 0.16 0.29 -0.75 4.39 3.64 1u8fR1 THR 153 HB 0.02 -0.10 -0.01 -0.04 4.32 4.18 1u8fR1 THR 153 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 1u8fR1 THR 154 H -0.02 -0.01 -0.34 -0.55 8.28 7.37 1u8fR1 THR 154 HA -0.04 0.10 0.34 -0.75 4.39 4.03 1u8fR1 THR 154 HB 0.03 -0.04 0.05 -0.04 4.32 4.31 1u8fR1 THR 154 HG23 -0.00 0.04 -0.20 -0.04 1.22 1.02 1u8fR1 ASN 155 H 0.03 0.40 -0.34 -0.55 8.53 8.07 1u8fR1 ASN 155 HA 0.03 0.02 0.37 -0.75 4.76 4.42 1u8fR1 ASN 155 HB2 0.17 0.05 0.17 -0.04 2.88 3.22 1u8fR1 ASN 155 HB3 0.09 0.01 -0.00 -0.04 2.79 2.85 1u8fR1 ASN 155 HD21 0.17 0.40 0.03 -0.04 7.03 7.59 1u8fR1 ASN 155 HD22 0.29 0.29 -0.04 -0.04 7.74 8.24 1u8fR1 CYS 156 H -0.21 0.13 -0.54 -0.55 8.50 7.34 1u8fR1 CYS 156 HA -0.09 0.30 0.50 -0.75 4.58 4.55 1u8fR1 CYS 156 HB2 -0.84 0.06 0.01 -0.04 2.97 2.17 1u8fR1 CYS 156 HB3 -0.73 -0.04 0.09 -0.04 2.97 2.24 1u8fR1 LEU 157 H -0.15 0.49 0.00 -0.55 8.37 8.17 1u8fR1 LEU 157 HA -0.04 0.03 0.36 -0.75 4.35 3.94 1u8fR1 LEU 157 HB2 -0.07 -0.06 -0.03 -0.04 1.64 1.44 1u8fR1 LEU 157 HB3 -0.05 0.02 0.02 -0.04 1.64 1.59 1u8fR1 LEU 157 HG -0.02 0.04 -0.32 -0.04 1.64 1.30 1u8fR1 LEU 157 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.79 1u8fR1 LEU 157 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 1u8fR1 ALA 158 H -0.03 0.65 -0.12 -0.55 8.40 8.35 1u8fR1 ALA 158 HA -0.01 -0.03 0.24 -0.75 4.34 3.79 1u8fR1 ALA 158 HB3 0.01 0.01 -0.04 -0.04 1.41 1.34 1u8fR1 PRO 159 HA 0.03 0.09 0.33 -0.51 4.44 4.37 1u8fR1 PRO 159 HB2 0.04 0.01 -0.09 -0.04 2.28 2.20 1u8fR1 PRO 159 HB3 0.04 0.03 -0.05 -0.04 2.02 1.99 1u8fR1 PRO 159 HG2 0.04 0.17 -0.04 -0.04 2.03 2.16 1u8fR1 PRO 159 HG3 0.03 0.03 -0.08 -0.04 2.03 1.97 1u8fR1 PRO 159 HD2 -0.00 0.23 -0.62 -0.04 3.68 3.25 1u8fR1 PRO 159 HD3 0.01 0.02 -0.15 -0.04 3.65 3.49 1u8fR1 LEU 160 H 0.02 0.34 -0.34 -0.55 8.37 7.84 1u8fR1 LEU 160 HA 0.02 0.04 0.37 -0.75 4.35 4.03 1u8fR1 LEU 160 HB2 0.07 0.01 -0.01 -0.04 1.64 1.67 1u8fR1 LEU 160 HB3 0.03 0.11 0.06 -0.04 1.64 1.81 1u8fR1 LEU 160 HG 0.06 -0.01 -0.34 -0.04 1.64 1.31 1u8fR1 LEU 160 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.87 1u8fR1 LEU 160 HD23 0.13 -0.02 -0.21 -0.04 0.89 0.74 1u8fR1 ALA 161 H 0.02 0.76 -0.07 -0.55 8.40 8.56 1u8fR1 ALA 161 HA 0.04 -0.04 0.28 -0.75 4.34 3.87 1u8fR1 ALA 161 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 1u8fR1 LYS 162 H 0.02 0.60 -0.35 -0.55 8.42 8.13 1u8fR1 LYS 162 HA 0.06 -0.01 0.37 -0.75 4.32 3.98 1u8fR1 LYS 162 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 1u8fR1 LYS 162 HB3 0.02 0.16 0.13 -0.04 1.79 2.06 1u8fR1 LYS 162 HG2 0.00 -0.01 -0.32 -0.04 1.46 1.09 1u8fR1 LYS 162 HG3 0.02 -0.07 -0.01 -0.04 1.46 1.36 1u8fR1 LYS 162 HD2 0.02 -0.00 0.08 -0.04 1.69 1.75 1u8fR1 LYS 162 HD3 0.02 0.04 0.02 -0.04 1.68 1.71 1u8fR1 LYS 162 HE2 0.01 0.13 0.08 -0.04 2.99 3.16 1u8fR1 LYS 162 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.88 1u8fR1 VAL 163 H 0.00 0.46 -0.14 -0.55 8.24 8.02 1u8fR1 VAL 163 HA -0.05 0.05 0.39 -0.75 4.13 3.76 1u8fR1 VAL 163 HB -0.04 0.06 0.11 -0.04 2.12 2.21 1u8fR1 VAL 163 HG13 -0.10 -0.02 -0.23 -0.04 0.97 0.58 1u8fR1 VAL 163 HG23 -0.03 0.06 0.05 -0.04 0.95 0.98 1u8fR1 ILE 164 H 0.02 0.58 -0.15 -0.55 8.25 8.15 1u8fR1 ILE 164 HA 0.12 0.02 0.33 -0.75 4.18 3.90 1u8fR1 ILE 164 HB 0.09 0.06 0.01 -0.04 1.89 2.00 1u8fR1 ILE 164 HG12 0.03 0.25 -0.03 -0.04 1.49 1.70 1u8fR1 ILE 164 HG13 0.07 -0.07 -0.14 -0.04 1.21 1.03 1u8fR1 ILE 164 HG23 0.18 -0.02 -0.25 -0.04 0.93 0.81 1u8fR1 ILE 164 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 1u8fR1 HIS 165 H 0.13 0.75 -0.14 -0.55 8.41 8.60 1u8fR1 HIS 165 HA 0.03 -0.16 0.42 -0.75 4.63 4.17 1u8fR1 HIS 165 HB2 0.01 0.02 0.08 -0.04 3.26 3.33 1u8fR1 HIS 165 HB3 -0.01 0.12 0.12 -0.04 3.20 3.39 1u8fR1 HIS 165 HD2 -0.01 0.02 -0.11 -0.04 6.97 6.82 1u8fR1 HIS 165 HE1 0.02 0.10 -0.02 -0.04 7.75 7.80 1u8fR1 ASP 166 H -0.01 0.72 -0.06 -0.55 8.40 8.50 1u8fR1 ASP 166 HA -0.20 -0.00 0.35 -0.75 4.63 4.03 1u8fR1 ASP 166 HB2 -0.10 0.07 0.12 -0.04 2.71 2.75 1u8fR1 ASP 166 HB3 -0.11 -0.06 0.01 -0.04 2.70 2.50 1u8fR1 ASN 167 H -0.25 0.30 -0.44 -0.55 8.53 7.59 1u8fR1 ASN 167 HA -0.38 0.15 0.83 -0.75 4.76 4.61 1u8fR1 ASN 167 HB2 -0.77 0.11 0.10 -0.04 2.88 2.28 1u8fR1 ASN 167 HB3 -1.47 -0.07 -0.05 -0.04 2.79 1.15 1u8fR1 ASN 167 HD21 -0.18 -0.07 -0.02 -0.04 7.03 6.72 1u8fR1 ASN 167 HD22 -0.22 0.57 0.11 -0.04 7.74 8.16 1u8fR1 PHE 168 H -0.19 0.54 0.11 -0.55 8.34 8.26 1u8fR1 PHE 168 HA -0.04 0.19 0.98 -0.75 4.62 5.00 1u8fR1 PHE 168 HB2 -0.01 0.01 -0.05 -0.04 3.15 3.06 1u8fR1 PHE 168 HB3 -0.03 0.12 0.05 -0.04 3.06 3.16 1u8fR1 PHE 168 HD2 -0.05 0.07 -0.09 -0.04 7.28 7.17 1u8fR1 PHE 168 HE2 -0.08 -0.05 -0.09 -0.04 7.38 7.12 1u8fR1 PHE 168 HZ -0.08 -0.01 -0.32 -0.04 7.32 6.87 1u8fR1 GLY 169 H -0.02 0.25 0.18 -0.55 8.43 8.28 1u8fR1 GLY 169 HA2 -0.07 0.07 0.47 -0.51 4.01 3.98 1u8fR1 GLY 169 HA3 0.04 0.06 0.52 -0.51 4.01 4.12 1u8fR1 ILE 170 H 0.72 0.15 0.09 -0.55 8.25 8.66 1u8fR1 ILE 170 HA 0.15 0.24 0.82 -0.75 4.18 4.63 1u8fR1 ILE 170 HB 0.04 -0.00 0.05 -0.04 1.89 1.94 1u8fR1 ILE 170 HG12 0.12 0.04 -0.22 -0.04 1.49 1.39 1u8fR1 ILE 170 HG13 0.19 -0.08 -0.29 -0.04 1.21 0.99 1u8fR1 ILE 170 HG23 0.05 0.01 -0.30 -0.04 0.93 0.64 1u8fR1 ILE 170 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.79 1u8fR1 VAL 171 H 0.11 0.64 0.26 -0.55 8.24 8.70 1u8fR1 VAL 171 HA 0.07 0.06 0.47 -0.75 4.13 3.98 1u8fR1 VAL 171 HB 0.08 -0.05 0.05 -0.04 2.12 2.17 1u8fR1 VAL 171 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.86 1u8fR1 VAL 171 HG23 0.09 0.00 -0.24 -0.04 0.95 0.76 1u8fR1 GLU 172 H 0.08 0.26 0.23 -0.55 8.60 8.62 1u8fR1 GLU 172 HA 0.03 0.29 0.54 -0.75 4.29 4.39 1u8fR1 GLU 172 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 1u8fR1 GLU 172 HB3 0.03 0.18 -0.02 -0.04 1.99 2.14 1u8fR1 GLU 172 HG2 0.06 -0.11 -0.06 -0.04 2.34 2.19 1u8fR1 GLU 172 HG3 0.07 -0.04 -0.16 -0.04 2.34 2.17 1u8fR1 GLY 173 H 0.03 0.69 0.42 -0.55 8.43 9.02 1u8fR1 GLY 173 HA2 0.07 0.19 0.91 -0.51 4.01 4.68 1u8fR1 GLY 173 HA3 0.04 -0.05 0.34 -0.51 4.01 3.83 1u8fR1 LEU 174 H 0.04 0.72 0.42 -0.55 8.37 9.01 1u8fR1 LEU 174 HA 0.01 0.24 1.05 -0.75 4.35 4.91 1u8fR1 LEU 174 HB2 0.05 0.02 0.17 -0.04 1.64 1.83 1u8fR1 LEU 174 HB3 0.02 -0.02 0.03 -0.04 1.64 1.64 1u8fR1 LEU 174 HG 0.04 0.02 -0.29 -0.04 1.64 1.37 1u8fR1 LEU 174 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.88 1u8fR1 LEU 174 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1u8fR1 MET 175 H -0.00 0.56 0.54 -0.55 8.47 9.03 1u8fR1 MET 175 HA -0.00 0.37 1.27 -0.75 4.52 5.40 1u8fR1 MET 175 HB2 -0.01 0.01 -0.09 -0.04 2.15 2.03 1u8fR1 MET 175 HB3 -0.01 -0.09 -0.01 -0.04 2.03 1.88 1u8fR1 MET 175 HG2 0.00 0.10 -0.40 -0.04 2.63 2.29 1u8fR1 MET 175 HG3 -0.01 -0.01 -0.17 -0.04 2.56 2.33 1u8fR1 MET 175 HE3 -0.00 -0.04 -0.25 -0.04 2.10 1.77 1u8fR1 THR 176 H 0.00 0.66 0.41 -0.55 8.28 8.80 1u8fR1 THR 176 HA 0.00 0.27 0.98 -0.75 4.39 4.89 1u8fR1 THR 176 HB 0.06 0.02 0.13 -0.04 4.32 4.49 1u8fR1 THR 176 HG23 0.21 -0.02 -0.23 -0.04 1.22 1.14 1u8fR1 THR 177 H 0.04 0.45 0.38 -0.55 8.28 8.61 1u8fR1 THR 177 HA 0.07 0.37 1.23 -0.75 4.39 5.31 1u8fR1 THR 177 HB 0.12 -0.06 -0.04 -0.04 4.32 4.30 1u8fR1 THR 177 HG23 0.11 -0.00 0.02 -0.04 1.22 1.31 1u8fR1 VAL 178 H 0.04 0.52 0.24 -0.55 8.24 8.49 1u8fR1 VAL 178 HA 0.17 0.18 0.81 -0.75 4.13 4.54 1u8fR1 VAL 178 HB -0.02 -0.06 0.22 -0.04 2.12 2.21 1u8fR1 VAL 178 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 1u8fR1 VAL 178 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 1u8fR1 HIS 179 H 0.19 0.75 0.32 -0.55 8.41 9.13 1u8fR1 HIS 179 HA -0.03 -0.01 0.93 -0.75 4.63 4.77 1u8fR1 HIS 179 HB2 0.05 -0.06 -0.15 -0.04 3.26 3.06 1u8fR1 HIS 179 HB3 0.04 0.05 -0.01 -0.04 3.20 3.24 1u8fR1 HIS 179 HD2 0.18 -0.07 -0.08 -0.04 6.97 6.95 1u8fR1 HIS 179 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.62 1u8fR1 ALA 180 H -0.31 -0.02 0.04 -0.55 8.40 7.57 1u8fR1 ALA 180 HA 0.04 0.14 0.52 -0.75 4.34 4.28 1u8fR1 ALA 180 HB3 -0.05 0.06 -0.23 -0.04 1.41 1.14 1u8fR1 ILE 181 H 0.05 0.52 0.36 -0.55 8.25 8.63 1u8fR1 ILE 181 HA 0.08 0.02 0.45 -0.75 4.18 3.98 1u8fR1 ILE 181 HB 0.04 -0.03 0.06 -0.04 1.89 1.93 1u8fR1 ILE 181 HG12 0.03 0.26 0.08 -0.04 1.49 1.82 1u8fR1 ILE 181 HG13 0.03 -0.06 -0.23 -0.04 1.21 0.91 1u8fR1 ILE 181 HG23 0.04 0.05 0.01 -0.04 0.93 0.98 1u8fR1 ILE 181 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.68 1u8fR1 THR 182 H 0.04 0.16 0.21 -0.55 8.28 8.15 1u8fR1 THR 182 HA 0.05 0.25 0.86 -0.75 4.39 4.80 1u8fR1 THR 182 HB 0.04 -0.12 0.19 -0.04 4.32 4.38 1u8fR1 THR 182 HG23 0.11 0.05 -0.18 -0.04 1.22 1.17 1u8fR1 ALA 183 H 0.03 0.12 0.17 -0.55 8.40 8.17 1u8fR1 ALA 183 HA 0.02 0.16 0.37 -0.75 4.34 4.14 1u8fR1 ALA 183 HB3 0.01 0.00 0.13 -0.04 1.41 1.52 1u8fR1 THR 184 H 0.00 -0.06 -0.34 -0.55 8.28 7.34 1u8fR1 THR 184 HA -0.00 0.13 0.52 -0.75 4.39 4.28 1u8fR1 THR 184 HB -0.01 0.03 0.08 -0.04 4.32 4.39 1u8fR1 THR 184 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.16 1u8fR1 GLN 185 H 0.01 0.24 -0.25 -0.55 8.47 7.93 1u8fR1 GLN 185 HA 0.01 0.26 0.62 -0.75 4.36 4.50 1u8fR1 GLN 185 HB2 0.02 0.06 0.11 -0.04 2.15 2.30 1u8fR1 GLN 185 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 1u8fR1 GLN 185 HG2 0.02 0.14 0.05 -0.04 2.40 2.56 1u8fR1 GLN 185 HG3 0.01 -0.20 0.02 -0.04 2.39 2.18 1u8fR1 GLN 185 HE21 0.04 0.06 -0.04 -0.04 6.97 6.98 1u8fR1 GLN 185 HE22 0.03 0.14 -0.00 -0.04 7.69 7.82 1u8fR1 LYS 186 H 0.02 0.30 0.13 -0.55 8.42 8.31 1u8fR1 LYS 186 HA 0.01 0.17 0.94 -0.75 4.32 4.68 1u8fR1 LYS 186 HB2 0.01 0.13 -0.14 -0.04 1.87 1.82 1u8fR1 LYS 186 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 1u8fR1 LYS 186 HG2 0.01 0.06 -0.09 -0.04 1.46 1.40 1u8fR1 LYS 186 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.37 1u8fR1 LYS 186 HD2 0.00 -0.09 0.00 -0.04 1.69 1.56 1u8fR1 LYS 186 HD3 0.00 0.13 -0.20 -0.04 1.68 1.57 1u8fR1 LYS 186 HE2 0.01 0.07 -0.07 -0.04 2.99 2.96 1u8fR1 LYS 186 HE3 0.00 0.18 -0.02 -0.04 2.99 3.12 1u8fR1 THR 187 H 0.01 0.18 0.15 -0.55 8.28 8.07 1u8fR1 THR 187 HA 0.01 0.04 0.48 -0.75 4.39 4.16 1u8fR1 THR 187 HB 0.01 0.01 0.03 -0.04 4.32 4.32 1u8fR1 THR 187 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 1u8fR1 VAL 188 H 0.00 0.26 -0.02 -0.55 8.24 7.93 1u8fR1 VAL 188 HA 0.00 0.08 0.72 -0.75 4.13 4.17 1u8fR1 VAL 188 HB -0.00 -0.00 0.09 -0.04 2.12 2.17 1u8fR1 VAL 188 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 1u8fR1 VAL 188 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.78 1u8fR1 ASP 189 H -0.00 0.07 0.14 -0.55 8.40 8.07 1u8fR1 ASP 189 HA -0.01 0.12 0.44 -0.75 4.63 4.43 1u8fR1 ASP 189 HB2 -0.02 -0.02 0.19 -0.04 2.71 2.81 1u8fR1 ASP 189 HB3 -0.03 0.07 -0.00 -0.04 2.70 2.69 1u8fR1 GLY 190 H -0.01 0.77 0.32 -0.55 8.43 8.96 1u8fR1 GLY 190 HA2 -0.03 0.11 0.83 -0.51 4.01 4.42 1u8fR1 GLY 190 HA3 -0.01 0.03 0.35 -0.51 4.01 3.86 1u8fR1 PRO 191 HA -0.05 -0.01 0.54 -0.51 4.44 4.40 1u8fR1 PRO 191 HB2 -0.01 -0.04 0.02 -0.04 2.28 2.21 1u8fR1 PRO 191 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1u8fR1 PRO 191 HG2 -0.01 0.05 0.16 -0.04 2.03 2.19 1u8fR1 PRO 191 HG3 -0.02 0.04 0.10 -0.04 2.03 2.12 1u8fR1 PRO 191 HD2 -0.02 0.12 0.24 -0.04 3.68 3.99 1u8fR1 PRO 191 HD3 -0.03 0.13 0.19 -0.04 3.65 3.90 1u8fR1 SER 192 H -0.00 0.15 -0.01 -0.55 8.46 8.05 1u8fR1 SER 192 HA 0.05 0.12 0.49 -0.75 4.49 4.40 1u8fR1 SER 192 HB2 0.04 0.19 -0.27 -0.04 3.95 3.87 1u8fR1 SER 192 HB3 0.09 0.01 0.01 -0.04 3.93 4.00 1u8fR1 GLY 193 H 0.07 0.20 0.00 -0.55 8.43 8.16 1u8fR1 GLY 193 HA2 0.29 0.06 0.31 -0.51 4.01 4.16 1u8fR1 GLY 193 HA3 0.16 0.07 0.29 -0.51 4.01 4.02 1u8fR1 LYS 194 H 0.11 0.03 -0.38 -0.55 8.42 7.63 1u8fR1 LYS 194 HA 0.03 0.15 0.64 -0.75 4.32 4.39 1u8fR1 LYS 194 HB2 0.03 -0.00 0.01 -0.04 1.87 1.87 1u8fR1 LYS 194 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 1u8fR1 LYS 194 HG2 0.03 0.04 -0.03 -0.04 1.46 1.46 1u8fR1 LYS 194 HG3 0.05 -0.08 -0.03 -0.04 1.46 1.35 1u8fR1 LYS 194 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1u8fR1 LYS 194 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1u8fR1 LYS 194 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1u8fR1 LYS 194 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1u8fR1 LEU 195 H 0.13 0.23 -0.16 -0.55 8.37 8.02 1u8fR1 LEU 195 HA -0.01 0.14 0.85 -0.75 4.35 4.58 1u8fR1 LEU 195 HB2 0.04 0.03 0.18 -0.04 1.64 1.85 1u8fR1 LEU 195 HB3 0.02 -0.05 0.13 -0.04 1.64 1.69 1u8fR1 LEU 195 HG 0.00 -0.09 -0.38 -0.04 1.64 1.13 1u8fR1 LEU 195 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 1u8fR1 LEU 195 HD23 -0.04 0.05 0.03 -0.04 0.89 0.89 1u8fR1 TRP 196 H 0.14 0.22 -0.04 -0.55 7.97 7.74 1u8fR1 TRP 196 HA -0.00 0.11 0.30 -0.75 4.62 4.27 1u8fR1 TRP 196 HB2 -0.00 -0.03 0.10 -0.04 3.23 3.26 1u8fR1 TRP 196 HB3 -0.00 0.03 -0.02 -0.04 3.23 3.19 1u8fR1 TRP 196 HD1 -0.01 0.06 -0.23 -0.04 7.22 7.00 1u8fR1 TRP 196 HE1 -0.00 0.13 0.09 -0.04 10.20 10.37 1u8fR1 TRP 196 HE3 -0.00 -0.01 -0.01 -0.04 7.59 7.53 1u8fR1 TRP 196 HZ2 -0.00 0.00 0.02 -0.04 7.44 7.42 1u8fR1 TRP 196 HZ3 -0.00 0.00 -0.00 -0.04 7.13 7.09 1u8fR1 TRP 196 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.15 1u8fR1 ARG 197 H 0.15 0.08 -0.14 -0.55 8.46 8.00 1u8fR1 ARG 197 HA 0.11 0.08 0.44 -0.75 4.34 4.22 1u8fR1 ARG 197 HB2 0.05 0.03 0.07 -0.04 1.90 2.01 1u8fR1 ARG 197 HB3 0.06 0.06 0.09 -0.04 1.80 1.97 1u8fR1 ARG 197 HG2 0.10 -0.01 0.04 -0.04 1.67 1.76 1u8fR1 ARG 197 HG3 0.06 -0.08 0.07 -0.04 1.67 1.69 1u8fR1 ARG 197 HD2 0.03 0.24 0.07 -0.04 3.22 3.51 1u8fR1 ARG 197 HD3 0.06 0.01 0.07 -0.04 3.22 3.31 1u8fR1 ASP 198 H 0.08 0.16 -0.26 -0.55 8.40 7.83 1u8fR1 ASP 198 HA 0.04 0.09 0.38 -0.75 4.63 4.37 1u8fR1 ASP 198 HB2 0.05 0.15 0.11 -0.04 2.71 2.97 1u8fR1 ASP 198 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 1u8fR1 GLY 199 H 0.07 0.31 -0.48 -0.55 8.43 7.79 1u8fR1 GLY 199 HA2 0.02 0.09 0.50 -0.51 4.01 4.11 1u8fR1 GLY 199 HA3 0.02 0.08 0.21 -0.51 4.01 3.81 1u8fR1 ARG 200 H 0.04 0.35 -0.25 -0.55 8.46 8.05 1u8fR1 ARG 200 HA 0.01 -0.09 0.43 -0.75 4.34 3.93 1u8fR1 ARG 200 HB2 0.04 0.16 0.04 -0.04 1.90 2.10 1u8fR1 ARG 200 HB3 0.02 -0.07 0.02 -0.04 1.80 1.74 1u8fR1 ARG 200 HG2 0.05 0.11 0.13 -0.04 1.67 1.92 1u8fR1 ARG 200 HG3 0.05 -0.03 0.06 -0.04 1.67 1.70 1u8fR1 ARG 200 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.08 1u8fR1 ARG 200 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1u8fR1 GLY 201 H 0.01 -0.01 0.04 -0.55 8.43 7.92 1u8fR1 GLY 201 HA2 0.01 0.07 -0.12 -0.51 4.01 3.47 1u8fR1 GLY 201 HA3 0.01 -0.07 0.25 -0.51 4.01 3.69 1u8fR1 ALA 202 H 0.02 0.70 0.24 -0.55 8.40 8.81 1u8fR1 ALA 202 HA 0.03 0.14 0.39 -0.75 4.34 4.15 1u8fR1 ALA 202 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 1u8fR1 LEU 203 H 0.01 0.13 -0.09 -0.55 8.37 7.88 1u8fR1 LEU 203 HA 0.01 0.12 0.57 -0.75 4.35 4.31 1u8fR1 LEU 203 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 1u8fR1 LEU 203 HB3 0.01 0.02 0.12 -0.04 1.64 1.75 1u8fR1 LEU 203 HG 0.01 0.02 -0.24 -0.04 1.64 1.39 1u8fR1 LEU 203 HD13 0.01 0.00 0.07 -0.04 0.93 0.96 1u8fR1 LEU 203 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1u8fR1 GLN 204 H 0.01 0.04 -0.27 -0.55 8.47 7.71 1u8fR1 GLN 204 HA 0.01 0.15 0.62 -0.75 4.36 4.38 1u8fR1 GLN 204 HB2 0.01 0.02 0.03 -0.04 2.15 2.18 1u8fR1 GLN 204 HB3 0.01 -0.00 0.06 -0.04 2.02 2.04 1u8fR1 GLN 204 HG2 0.00 0.03 0.01 -0.04 2.40 2.41 1u8fR1 GLN 204 HG3 0.01 -0.06 -0.03 -0.04 2.39 2.26 1u8fR1 GLN 204 HE21 0.00 -0.03 0.04 -0.04 6.97 6.95 1u8fR1 GLN 204 HE22 0.00 0.03 0.03 -0.04 7.69 7.71 1u8fR1 ASN 205 H 0.02 0.25 -0.28 -0.55 8.53 7.97 1u8fR1 ASN 205 HA 0.02 0.22 1.21 -0.75 4.76 5.46 1u8fR1 ASN 205 HB2 0.04 0.10 -0.19 -0.04 2.88 2.78 1u8fR1 ASN 205 HB3 0.04 0.10 -0.18 -0.04 2.79 2.71 1u8fR1 ASN 205 HD21 0.02 -0.14 -0.08 -0.04 7.03 6.79 1u8fR1 ASN 205 HD22 0.02 0.45 -0.13 -0.04 7.74 8.04 1u8fR1 ILE 206 H 0.03 0.17 0.18 -0.55 8.25 8.08 1u8fR1 ILE 206 HA 0.06 0.25 0.77 -0.75 4.18 4.50 1u8fR1 ILE 206 HB 0.01 -0.04 0.18 -0.04 1.89 2.00 1u8fR1 ILE 206 HG12 -0.01 0.03 0.01 -0.04 1.49 1.47 1u8fR1 ILE 206 HG13 -0.01 0.00 -0.01 -0.04 1.21 1.16 1u8fR1 ILE 206 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.72 1u8fR1 ILE 206 HD13 -0.09 -0.01 -0.01 -0.04 0.88 0.74 1u8fR1 ILE 207 H 0.12 0.68 0.21 -0.55 8.25 8.72 1u8fR1 ILE 207 HA 0.11 0.24 1.05 -0.75 4.18 4.82 1u8fR1 ILE 207 HB 0.06 -0.10 0.08 -0.04 1.89 1.89 1u8fR1 ILE 207 HG12 0.06 0.00 -0.26 -0.04 1.49 1.25 1u8fR1 ILE 207 HG13 0.06 0.03 -0.58 -0.04 1.21 0.68 1u8fR1 ILE 207 HG23 0.05 0.02 -0.28 -0.04 0.93 0.68 1u8fR1 ILE 207 HD13 0.04 0.04 -0.20 -0.04 0.88 0.72 1u8fR1 PRO 208 HA -0.24 0.24 0.76 -0.51 4.44 4.70 1u8fR1 PRO 208 HB2 -0.11 -0.01 0.04 -0.04 2.28 2.15 1u8fR1 PRO 208 HB3 -0.06 0.02 0.12 -0.04 2.02 2.07 1u8fR1 PRO 208 HG2 0.03 -0.03 0.13 -0.04 2.03 2.12 1u8fR1 PRO 208 HG3 0.08 0.04 0.09 -0.04 2.03 2.21 1u8fR1 PRO 208 HD2 0.09 0.11 0.28 -0.04 3.68 4.13 1u8fR1 PRO 208 HD3 0.20 0.17 0.10 -0.04 3.65 4.08 1u8fR1 ALA 209 H -0.21 0.69 0.44 -0.55 8.40 8.77 1u8fR1 ALA 209 HA -0.06 0.06 0.71 -0.75 4.34 4.29 1u8fR1 ALA 209 HB3 -0.05 0.02 -0.09 -0.04 1.41 1.25 1u8fR1 SER 210 H -0.06 0.13 0.19 -0.55 8.46 8.16 1u8fR1 SER 210 HA -0.08 0.13 0.75 -0.75 4.49 4.53 1u8fR1 SER 210 HB2 -0.05 0.02 0.12 -0.04 3.95 3.99 1u8fR1 SER 210 HB3 -0.06 0.04 0.13 -0.04 3.93 4.00 1u8fR1 THR 211 H -0.06 0.41 0.27 -0.55 8.28 8.35 1u8fR1 THR 211 HA -0.05 0.12 0.56 -0.75 4.39 4.27 1u8fR1 THR 211 HB -0.06 0.20 -0.13 -0.04 4.32 4.29 1u8fR1 THR 211 HG23 -0.04 0.00 -0.22 -0.04 1.22 0.93 1u8fR1 GLY 212 H -0.03 0.22 0.09 -0.55 8.43 8.16 1u8fR1 GLY 212 HA2 -0.03 0.23 0.81 -0.51 4.01 4.52 1u8fR1 GLY 212 HA3 -0.03 0.13 0.34 -0.51 4.01 3.95 1u8fR1 ALA 213 H -0.02 0.10 -0.35 -0.55 8.40 7.59 1u8fR1 ALA 213 HA -0.02 0.07 0.27 -0.75 4.34 3.91 1u8fR1 ALA 213 HB3 -0.02 0.02 -0.13 -0.04 1.41 1.24 1u8fR1 ALA 214 H -0.02 0.13 -0.38 -0.55 8.40 7.58 1u8fR1 ALA 214 HA -0.02 0.13 0.30 -0.75 4.34 4.00 1u8fR1 ALA 214 HB3 -0.02 0.01 -0.23 -0.04 1.41 1.13 1u8fR1 LYS 215 H -0.02 0.02 -0.21 -0.55 8.42 7.65 1u8fR1 LYS 215 HA -0.02 0.30 0.47 -0.75 4.32 4.31 1u8fR1 LYS 215 HB2 -0.02 -0.00 0.20 -0.04 1.87 2.01 1u8fR1 LYS 215 HB3 -0.02 0.01 0.14 -0.04 1.79 1.88 1u8fR1 LYS 215 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.26 1u8fR1 LYS 215 HG3 -0.02 0.04 0.14 -0.04 1.46 1.57 1u8fR1 LYS 215 HD2 -0.02 0.01 0.06 -0.04 1.69 1.70 1u8fR1 LYS 215 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.59 1u8fR1 LYS 215 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1u8fR1 LYS 215 HE3 -0.02 0.03 0.04 -0.04 2.99 2.99 1u8fR1 ALA 216 H -0.02 0.42 -0.32 -0.55 8.40 7.94 1u8fR1 ALA 216 HA -0.03 0.08 0.33 -0.75 4.34 3.98 1u8fR1 ALA 216 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1u8fR1 VAL 217 H -0.02 0.38 -0.58 -0.55 8.24 7.46 1u8fR1 VAL 217 HA -0.02 -0.02 0.34 -0.75 4.13 3.68 1u8fR1 VAL 217 HB -0.03 0.24 0.00 -0.04 2.12 2.30 1u8fR1 VAL 217 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.74 1u8fR1 VAL 217 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.89 1u8fR1 GLY 218 H -0.03 0.45 -0.45 -0.55 8.43 7.85 1u8fR1 GLY 218 HA2 -0.05 0.15 0.04 -0.51 4.01 3.64 1u8fR1 GLY 218 HA3 -0.04 -0.02 0.12 -0.51 4.01 3.57 1u8fR1 LYS 219 H -0.03 0.40 -0.65 -0.55 8.42 7.58 1u8fR1 LYS 219 HA -0.04 0.13 0.57 -0.75 4.32 4.22 1u8fR1 LYS 219 HB2 -0.05 0.13 0.11 -0.04 1.87 2.02 1u8fR1 LYS 219 HB3 -0.07 -0.02 -0.01 -0.04 1.79 1.65 1u8fR1 LYS 219 HG2 -0.03 -0.01 -0.12 -0.04 1.46 1.25 1u8fR1 LYS 219 HG3 -0.03 -0.09 0.02 -0.04 1.46 1.32 1u8fR1 LYS 219 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 1u8fR1 LYS 219 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 1u8fR1 LYS 219 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 1u8fR1 LYS 219 HE3 -0.05 0.06 -0.04 -0.04 2.99 2.92 1u8fR1 VAL 220 H -0.04 0.19 -0.10 -0.55 8.24 7.74 1u8fR1 VAL 220 HA -0.05 0.17 0.53 -0.75 4.13 4.02 1u8fR1 VAL 220 HB 0.01 -0.08 -0.04 -0.04 2.12 1.97 1u8fR1 VAL 220 HG13 -0.04 0.03 -0.23 -0.04 0.97 0.68 1u8fR1 VAL 220 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 1u8fR1 ILE 221 H -0.03 0.38 -0.45 -0.55 8.25 7.60 1u8fR1 ILE 221 HA -0.01 0.20 0.72 -0.75 4.18 4.35 1u8fR1 ILE 221 HB -0.04 0.03 0.06 -0.04 1.89 1.89 1u8fR1 ILE 221 HG12 0.01 0.13 -0.14 -0.04 1.49 1.44 1u8fR1 ILE 221 HG13 -0.01 -0.11 -0.41 -0.04 1.21 0.64 1u8fR1 ILE 221 HG23 -0.02 -0.04 -0.07 -0.04 0.93 0.75 1u8fR1 ILE 221 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.72 1u8fR1 PRO 222 HA -0.03 0.28 0.44 -0.51 4.44 4.62 1u8fR1 PRO 222 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.24 1u8fR1 PRO 222 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1u8fR1 PRO 222 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 1u8fR1 PRO 222 HG3 -0.02 0.14 0.02 -0.04 2.03 2.13 1u8fR1 PRO 222 HD2 -0.00 0.07 0.05 -0.04 3.68 3.76 1u8fR1 PRO 222 HD3 -0.01 0.26 -0.52 -0.04 3.65 3.34 1u8fR1 GLU 223 H -0.01 0.10 -0.29 -0.55 8.60 7.86 1u8fR1 GLU 223 HA -0.00 0.09 0.42 -0.75 4.29 4.04 1u8fR1 GLU 223 HB2 0.05 -0.02 -0.01 -0.04 2.09 2.06 1u8fR1 GLU 223 HB3 0.11 0.04 0.03 -0.04 1.99 2.13 1u8fR1 GLU 223 HG2 0.06 0.02 0.02 -0.04 2.34 2.39 1u8fR1 GLU 223 HG3 0.05 -0.03 0.01 -0.04 2.34 2.32 1u8fR1 LEU 224 H -0.10 0.58 -0.33 -0.55 8.37 7.98 1u8fR1 LEU 224 HA -0.14 0.24 0.73 -0.75 4.35 4.42 1u8fR1 LEU 224 HB2 -0.11 0.13 -0.08 -0.04 1.64 1.54 1u8fR1 LEU 224 HB3 -0.11 -0.13 0.00 -0.04 1.64 1.36 1u8fR1 LEU 224 HG -0.40 -0.04 -0.17 -0.04 1.64 0.98 1u8fR1 LEU 224 HD13 -0.12 -0.01 -0.15 -0.04 0.93 0.61 1u8fR1 LEU 224 HD23 -0.51 0.02 -0.12 -0.04 0.89 0.23 1u8fR1 ASN 225 H -0.05 0.52 -0.29 -0.55 8.53 8.17 1u8fR1 ASN 225 HA -0.03 -0.13 0.49 -0.75 4.76 4.33 1u8fR1 ASN 225 HB2 -0.03 0.19 0.22 -0.04 2.88 3.23 1u8fR1 ASN 225 HB3 -0.02 0.04 0.17 -0.04 2.79 2.93 1u8fR1 ASN 225 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.85 1u8fR1 ASN 225 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.66 1u8fR1 GLY 226 H -0.02 0.08 0.28 -0.55 8.43 8.22 1u8fR1 GLY 226 HA2 -0.02 -0.05 0.40 -0.51 4.01 3.83 1u8fR1 GLY 226 HA3 -0.02 0.10 0.47 -0.51 4.01 4.06 1u8fR1 LYS 227 H -0.03 0.54 -0.30 -0.55 8.42 8.08 1u8fR1 LYS 227 HA -0.01 0.20 0.94 -0.75 4.32 4.70 1u8fR1 LYS 227 HB2 -0.05 0.00 -0.02 -0.04 1.87 1.76 1u8fR1 LYS 227 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1u8fR1 LYS 227 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1u8fR1 LYS 227 HG3 -0.03 0.12 -0.31 -0.04 1.46 1.20 1u8fR1 LYS 227 HD2 -0.07 -0.04 0.08 -0.04 1.69 1.62 1u8fR1 LYS 227 HD3 -0.00 0.17 0.05 -0.04 1.68 1.86 1u8fR1 LYS 227 HE2 -0.01 0.08 0.07 -0.04 2.99 3.08 1u8fR1 LYS 227 HE3 0.02 -0.08 0.08 -0.04 2.99 2.97 1u8fR1 LEU 228 H -0.02 0.12 0.02 -0.55 8.37 7.94 1u8fR1 LEU 228 HA -0.00 0.41 0.99 -0.75 4.35 4.99 1u8fR1 LEU 228 HB2 -0.02 0.05 -0.07 -0.04 1.64 1.56 1u8fR1 LEU 228 HB3 -0.01 -0.09 -0.08 -0.04 1.64 1.42 1u8fR1 LEU 228 HG -0.03 0.03 -0.40 -0.04 1.64 1.20 1u8fR1 LEU 228 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.69 1u8fR1 LEU 228 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 1u8fR1 THR 229 H -0.00 0.57 0.35 -0.55 8.28 8.65 1u8fR1 THR 229 HA -0.02 -0.11 0.35 -0.75 4.39 3.86 1u8fR1 THR 229 HB -0.01 0.16 -0.10 -0.04 4.32 4.33 1u8fR1 THR 229 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.09 1u8fR1 GLY 230 H -0.03 0.30 0.31 -0.55 8.43 8.47 1u8fR1 GLY 230 HA2 -0.02 0.08 0.48 -0.51 4.01 4.03 1u8fR1 GLY 230 HA3 -0.02 0.14 0.74 -0.51 4.01 4.36 1u8fR1 MET 231 H -0.05 0.64 0.47 -0.55 8.47 8.99 1u8fR1 MET 231 HA -0.08 0.01 0.78 -0.75 4.52 4.47 1u8fR1 MET 231 HB2 -0.20 0.06 0.27 -0.04 2.15 2.23 1u8fR1 MET 231 HB3 -0.11 0.04 0.05 -0.04 2.03 1.97 1u8fR1 MET 231 HG2 -0.14 0.02 -0.05 -0.04 2.63 2.42 1u8fR1 MET 231 HG3 -0.09 -0.04 -0.01 -0.04 2.56 2.38 1u8fR1 MET 231 HE3 -0.79 0.03 -0.02 -0.04 2.10 1.28 1u8fR1 ALA 232 H -0.19 0.69 0.44 -0.55 8.40 8.79 1u8fR1 ALA 232 HA -0.06 0.10 1.10 -0.75 4.34 4.72 1u8fR1 ALA 232 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.29 1u8fR1 PHE 233 H 0.14 0.63 0.39 -0.55 8.34 8.96 1u8fR1 PHE 233 HA 0.02 0.22 0.78 -0.75 4.62 4.88 1u8fR1 PHE 233 HB2 0.02 -0.06 0.13 -0.04 3.15 3.20 1u8fR1 PHE 233 HB3 0.02 0.06 -0.10 -0.04 3.06 3.00 1u8fR1 PHE 233 HD2 0.01 -0.01 -0.19 -0.04 7.28 7.05 1u8fR1 PHE 233 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 1u8fR1 PHE 233 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 1u8fR1 ARG 234 H 0.13 0.77 0.25 -0.55 8.46 9.05 1u8fR1 ARG 234 HA 0.13 0.25 0.84 -0.75 4.34 4.80 1u8fR1 ARG 234 HB2 0.06 0.01 0.17 -0.04 1.90 2.11 1u8fR1 ARG 234 HB3 0.07 0.05 0.00 -0.04 1.80 1.88 1u8fR1 ARG 234 HG2 0.01 -0.06 -0.09 -0.04 1.67 1.49 1u8fR1 ARG 234 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.57 1u8fR1 ARG 234 HD2 0.09 0.09 -0.15 -0.04 3.22 3.21 1u8fR1 ARG 234 HD3 0.12 0.05 -0.08 -0.04 3.22 3.27 1u8fR1 VAL 235 H 0.09 0.60 0.32 -0.55 8.24 8.70 1u8fR1 VAL 235 HA 0.05 0.32 0.98 -0.75 4.13 4.73 1u8fR1 VAL 235 HB 0.03 0.05 -0.01 -0.04 2.12 2.15 1u8fR1 VAL 235 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 1u8fR1 VAL 235 HG23 0.05 -0.02 -0.19 -0.04 0.95 0.76 1u8fR1 PRO 236 HA 0.03 0.09 0.45 -0.51 4.44 4.50 1u8fR1 PRO 236 HB2 0.01 -0.07 0.23 -0.04 2.28 2.41 1u8fR1 PRO 236 HB3 0.01 0.01 0.23 -0.04 2.02 2.24 1u8fR1 PRO 236 HG2 0.01 0.02 -0.07 -0.04 2.03 1.96 1u8fR1 PRO 236 HG3 0.02 0.28 -0.03 -0.04 2.03 2.27 1u8fR1 PRO 236 HD2 0.02 0.01 0.08 -0.04 3.68 3.74 1u8fR1 PRO 236 HD3 0.03 0.22 0.15 -0.04 3.65 4.01 1u8fR1 THR 237 H 0.03 0.64 0.39 -0.55 8.28 8.79 1u8fR1 THR 237 HA 0.01 0.17 0.86 -0.75 4.39 4.67 1u8fR1 THR 237 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 1u8fR1 THR 237 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.06 1u8fR1 ALA 238 H -0.01 0.16 0.16 -0.55 8.40 8.17 1u8fR1 ALA 238 HA 0.01 0.15 0.57 -0.75 4.34 4.30 1u8fR1 ALA 238 HB3 -0.02 0.01 0.07 -0.04 1.41 1.42 1u8fR1 ASN 239 H -0.02 0.25 0.01 -0.55 8.53 8.22 1u8fR1 ASN 239 HA -0.03 0.07 0.47 -0.75 4.76 4.52 1u8fR1 ASN 239 HB2 -0.04 0.17 -0.19 -0.04 2.88 2.78 1u8fR1 ASN 239 HB3 -0.07 0.04 -0.07 -0.04 2.79 2.65 1u8fR1 ASN 239 HD21 0.25 -0.19 0.08 -0.04 7.03 7.12 1u8fR1 ASN 239 HD22 -0.02 0.13 -0.01 -0.04 7.74 7.80 1u8fR1 VAL 240 H -0.06 -0.07 0.18 -0.55 8.24 7.74 1u8fR1 VAL 240 HA -0.06 -0.05 0.62 -0.75 4.13 3.88 1u8fR1 VAL 240 HB 0.02 0.20 0.40 -0.04 2.12 2.71 1u8fR1 VAL 240 HG13 0.16 0.06 -0.11 -0.04 0.97 1.04 1u8fR1 VAL 240 HG23 0.04 -0.01 -0.30 -0.04 0.95 0.63 1u8fR1 SER 241 H -0.42 0.69 0.45 -0.55 8.46 8.64 1u8fR1 SER 241 HA -0.17 0.30 0.99 -0.75 4.49 4.86 1u8fR1 SER 241 HB2 -1.57 -0.01 0.05 -0.04 3.95 2.38 1u8fR1 SER 241 HB3 -0.43 0.12 0.17 -0.04 3.93 3.75 1u8fR1 VAL 242 H -0.09 0.61 0.33 -0.55 8.24 8.53 1u8fR1 VAL 242 HA -0.08 0.20 1.02 -0.75 4.13 4.51 1u8fR1 VAL 242 HB -0.98 -0.02 -0.21 -0.04 2.12 0.87 1u8fR1 VAL 242 HG13 -0.28 0.01 0.02 -0.04 0.97 0.67 1u8fR1 VAL 242 HG23 -1.02 0.03 -0.22 -0.04 0.95 -0.31 1u8fR1 VAL 243 H -0.07 0.89 0.39 -0.55 8.24 8.90 1u8fR1 VAL 243 HA 0.02 0.11 0.93 -0.75 4.13 4.45 1u8fR1 VAL 243 HB -0.06 0.10 0.12 -0.04 2.12 2.24 1u8fR1 VAL 243 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.63 1u8fR1 VAL 243 HG23 -0.08 -0.02 -0.11 -0.04 0.95 0.69 1u8fR1 ASP 244 H -0.03 0.51 0.29 -0.55 8.40 8.63 1u8fR1 ASP 244 HA -0.09 0.22 0.83 -0.75 4.63 4.83 1u8fR1 ASP 244 HB2 -0.08 -0.03 -0.08 -0.04 2.71 2.48 1u8fR1 ASP 244 HB3 -0.02 0.07 0.30 -0.04 2.70 3.01 1u8fR1 LEU 245 H -0.03 0.75 0.23 -0.55 8.37 8.78 1u8fR1 LEU 245 HA -0.01 0.16 1.00 -0.75 4.35 4.75 1u8fR1 LEU 245 HB2 0.00 -0.06 -0.05 -0.04 1.64 1.48 1u8fR1 LEU 245 HB3 0.02 0.00 0.12 -0.04 1.64 1.74 1u8fR1 LEU 245 HG 0.02 0.01 -0.44 -0.04 1.64 1.18 1u8fR1 LEU 245 HD13 0.01 0.02 -0.21 -0.04 0.93 0.71 1u8fR1 LEU 245 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.72 1u8fR1 THR 246 H -0.02 0.72 0.39 -0.55 8.28 8.83 1u8fR1 THR 246 HA -0.14 0.29 1.10 -0.75 4.39 4.89 1u8fR1 THR 246 HB -0.02 0.00 0.29 -0.04 4.32 4.56 1u8fR1 THR 246 HG23 -0.29 -0.01 -0.10 -0.04 1.22 0.78 1u8fR1 CYS 247 H -0.08 0.57 0.36 -0.55 8.50 8.80 1u8fR1 CYS 247 HA 0.10 0.22 1.24 -0.75 4.58 5.39 1u8fR1 CYS 247 HB2 0.08 0.13 0.02 -0.04 2.97 3.16 1u8fR1 CYS 247 HB3 0.05 -0.09 -0.19 -0.04 2.97 2.69 1u8fR1 ARG 248 H 0.15 0.65 0.44 -0.55 8.46 9.14 1u8fR1 ARG 248 HA 0.31 0.37 1.04 -0.75 4.34 5.30 1u8fR1 ARG 248 HB2 0.12 -0.12 0.25 -0.04 1.90 2.10 1u8fR1 ARG 248 HB3 0.12 0.08 0.10 -0.04 1.80 2.06 1u8fR1 ARG 248 HG2 0.16 0.01 0.02 -0.04 1.67 1.81 1u8fR1 ARG 248 HG3 0.23 -0.03 -0.01 -0.04 1.67 1.82 1u8fR1 ARG 248 HD2 -0.07 -0.04 -0.03 -0.04 3.22 3.04 1u8fR1 ARG 248 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.18 1u8fR1 LEU 249 H 0.19 0.48 0.30 -0.55 8.37 8.79 1u8fR1 LEU 249 HA 0.14 0.26 1.02 -0.75 4.35 5.02 1u8fR1 LEU 249 HB2 -0.01 0.02 0.07 -0.04 1.64 1.69 1u8fR1 LEU 249 HB3 0.09 0.13 0.03 -0.04 1.64 1.85 1u8fR1 LEU 249 HG 0.05 -0.07 -0.25 -0.04 1.64 1.33 1u8fR1 LEU 249 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.60 1u8fR1 LEU 249 HD23 0.11 -0.01 -0.35 -0.04 0.89 0.60 1u8fR1 GLU 250 H 0.15 0.73 0.32 -0.55 8.60 9.25 1u8fR1 GLU 250 HA 0.14 -0.03 0.53 -0.75 4.29 4.18 1u8fR1 GLU 250 HB2 0.09 0.21 0.29 -0.04 2.09 2.65 1u8fR1 GLU 250 HB3 0.08 -0.07 0.02 -0.04 1.99 1.98 1u8fR1 GLU 250 HG2 0.08 -0.05 -0.04 -0.04 2.34 2.29 1u8fR1 GLU 250 HG3 0.11 -0.01 -0.24 -0.04 2.34 2.16 1u8fR1 LYS 251 H 0.14 0.67 0.28 -0.55 8.42 8.95 1u8fR1 LYS 251 HA 0.14 0.10 0.82 -0.75 4.32 4.63 1u8fR1 LYS 251 HB2 0.18 0.02 0.19 -0.04 1.87 2.22 1u8fR1 LYS 251 HB3 0.11 -0.00 0.11 -0.04 1.79 1.96 1u8fR1 LYS 251 HG2 0.07 -0.04 -0.04 -0.04 1.46 1.41 1u8fR1 LYS 251 HG3 0.06 0.03 -0.02 -0.04 1.46 1.49 1u8fR1 LYS 251 HD2 0.04 -0.05 0.04 -0.04 1.69 1.68 1u8fR1 LYS 251 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 1u8fR1 LYS 251 HE2 -0.02 -0.04 -0.11 -0.04 2.99 2.77 1u8fR1 LYS 251 HE3 0.06 0.06 0.15 -0.04 2.99 3.22 1u8fR1 PRO 252 HA -0.69 0.14 0.37 -0.51 4.44 3.75 1u8fR1 PRO 252 HB2 -0.05 -0.03 0.03 -0.04 2.28 2.20 1u8fR1 PRO 252 HB3 -0.10 -0.08 0.06 -0.04 2.02 1.86 1u8fR1 PRO 252 HG2 0.08 0.00 0.09 -0.04 2.03 2.15 1u8fR1 PRO 252 HG3 0.21 0.05 0.06 -0.04 2.03 2.31 1u8fR1 PRO 252 HD2 0.05 0.08 0.21 -0.04 3.68 3.98 1u8fR1 PRO 252 HD3 0.15 0.20 0.28 -0.04 3.65 4.24 1u8fR1 ALA 253 H -0.31 0.36 0.23 -0.55 8.40 8.15 1u8fR1 ALA 253 HA -0.27 0.03 0.69 -0.75 4.34 4.03 1u8fR1 ALA 253 HB3 -1.08 0.04 -0.08 -0.04 1.41 0.25 1u8fR1 LYS 254 H -0.10 0.14 0.10 -0.55 8.42 8.00 1u8fR1 LYS 254 HA -0.02 0.11 0.46 -0.75 4.32 4.12 1u8fR1 LYS 254 HB2 -0.01 -0.11 0.07 -0.04 1.87 1.78 1u8fR1 LYS 254 HB3 0.02 -0.02 0.12 -0.04 1.79 1.87 1u8fR1 LYS 254 HG2 -0.02 0.04 0.06 -0.04 1.46 1.50 1u8fR1 LYS 254 HG3 0.01 0.06 0.04 -0.04 1.46 1.52 1u8fR1 LYS 254 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1u8fR1 LYS 254 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1u8fR1 LYS 254 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1u8fR1 LYS 254 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 1u8fR1 TYR 255 H 0.14 0.19 0.15 -0.55 8.29 8.21 1u8fR1 TYR 255 HA -0.03 0.15 0.34 -0.75 4.56 4.27 1u8fR1 TYR 255 HB2 -0.00 0.03 0.13 -0.04 3.06 3.18 1u8fR1 TYR 255 HB3 0.02 0.00 0.06 -0.04 2.98 3.03 1u8fR1 TYR 255 HD2 0.04 -0.02 -0.12 -0.04 7.15 7.01 1u8fR1 TYR 255 HE2 0.09 0.08 -0.06 -0.04 6.85 6.91 1u8fR1 ASP 256 H 0.10 0.09 -0.17 -0.55 8.40 7.87 1u8fR1 ASP 256 HA 0.07 0.10 0.41 -0.75 4.63 4.45 1u8fR1 ASP 256 HB2 0.05 -0.02 0.02 -0.04 2.71 2.72 1u8fR1 ASP 256 HB3 0.05 0.06 -0.01 -0.04 2.70 2.76 1u8fR1 ASP 257 H -0.03 0.15 -0.49 -0.55 8.40 7.49 1u8fR1 ASP 257 HA 0.03 0.07 0.43 -0.75 4.63 4.40 1u8fR1 ASP 257 HB2 -0.11 0.16 0.05 -0.04 2.71 2.77 1u8fR1 ASP 257 HB3 0.14 0.08 0.01 -0.04 2.70 2.89 1u8fR1 ILE 258 H -0.16 0.35 -0.25 -0.55 8.25 7.64 1u8fR1 ILE 258 HA 0.09 0.07 0.34 -0.75 4.18 3.93 1u8fR1 ILE 258 HB -0.41 0.13 0.11 -0.04 1.89 1.68 1u8fR1 ILE 258 HG12 -0.41 0.02 -0.09 -0.04 1.49 0.96 1u8fR1 ILE 258 HG13 -0.39 0.11 -0.11 -0.04 1.21 0.77 1u8fR1 ILE 258 HG23 -0.19 -0.02 -0.18 -0.04 0.93 0.50 1u8fR1 ILE 258 HD13 -0.15 -0.01 -0.14 -0.04 0.88 0.54 1u8fR1 LYS 259 H -0.17 0.51 -0.13 -0.55 8.42 8.08 1u8fR1 LYS 259 HA 0.04 -0.00 0.35 -0.75 4.32 3.96 1u8fR1 LYS 259 HB2 0.05 0.09 0.13 -0.04 1.87 2.10 1u8fR1 LYS 259 HB3 0.24 -0.03 -0.03 -0.04 1.79 1.93 1u8fR1 LYS 259 HG2 0.39 -0.06 0.02 -0.04 1.46 1.77 1u8fR1 LYS 259 HG3 -0.20 0.09 0.02 -0.04 1.46 1.33 1u8fR1 LYS 259 HD2 0.41 0.06 -0.07 -0.04 1.69 2.05 1u8fR1 LYS 259 HD3 0.20 -0.07 -0.10 -0.04 1.68 1.67 1u8fR1 LYS 259 HE2 0.23 0.02 -0.04 -0.04 2.99 3.16 1u8fR1 LYS 259 HE3 0.30 -0.05 -0.04 -0.04 2.99 3.16 1u8fR1 LYS 260 H -0.04 0.47 -0.30 -0.55 8.42 7.99 1u8fR1 LYS 260 HA -0.13 -0.01 0.35 -0.75 4.32 3.78 1u8fR1 LYS 260 HB2 -0.02 0.01 0.12 -0.04 1.87 1.94 1u8fR1 LYS 260 HB3 -0.01 0.14 0.17 -0.04 1.79 2.04 1u8fR1 LYS 260 HG2 -0.05 0.01 -0.26 -0.04 1.46 1.12 1u8fR1 LYS 260 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 1u8fR1 LYS 260 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1u8fR1 LYS 260 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.64 1u8fR1 LYS 260 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 1u8fR1 LYS 260 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1u8fR1 VAL 261 H -0.04 0.54 -0.11 -0.55 8.24 8.08 1u8fR1 VAL 261 HA -0.10 0.04 0.43 -0.75 4.13 3.74 1u8fR1 VAL 261 HB -0.14 -0.00 0.01 -0.04 2.12 1.95 1u8fR1 VAL 261 HG13 -0.09 0.04 0.02 -0.04 0.97 0.89 1u8fR1 VAL 261 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1u8fR1 VAL 262 H -0.21 0.54 -0.23 -0.55 8.24 7.80 1u8fR1 VAL 262 HA -0.16 0.06 0.49 -0.75 4.13 3.76 1u8fR1 VAL 262 HB -0.42 0.05 0.09 -0.04 2.12 1.80 1u8fR1 VAL 262 HG13 -0.21 -0.03 -0.12 -0.04 0.97 0.57 1u8fR1 VAL 262 HG23 -0.59 0.04 -0.04 -0.04 0.95 0.32 1u8fR1 LYS 263 H -0.44 0.68 -0.07 -0.55 8.42 8.03 1u8fR1 LYS 263 HA -0.53 -0.02 0.34 -0.75 4.32 3.36 1u8fR1 LYS 263 HB2 -1.37 0.01 0.08 -0.04 1.87 0.55 1u8fR1 LYS 263 HB3 -0.41 0.11 0.12 -0.04 1.79 1.56 1u8fR1 LYS 263 HG2 -0.22 0.02 -0.18 -0.04 1.46 1.03 1u8fR1 LYS 263 HG3 -0.41 -0.05 -0.01 -0.04 1.46 0.95 1u8fR1 LYS 263 HD2 -0.29 -0.04 -0.06 -0.04 1.69 1.26 1u8fR1 LYS 263 HD3 -0.17 0.02 -0.06 -0.04 1.68 1.44 1u8fR1 LYS 263 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.93 1u8fR1 LYS 263 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 1u8fR1 GLN 264 H -0.18 0.57 -0.18 -0.55 8.47 8.13 1u8fR1 GLN 264 HA -0.08 0.01 0.36 -0.75 4.36 3.89 1u8fR1 GLN 264 HB2 -0.09 -0.01 0.09 -0.04 2.15 2.11 1u8fR1 GLN 264 HB3 -0.10 0.09 0.15 -0.04 2.02 2.12 1u8fR1 GLN 264 HG2 -0.06 0.02 -0.29 -0.04 2.40 2.02 1u8fR1 GLN 264 HG3 -0.05 -0.04 -0.00 -0.04 2.39 2.25 1u8fR1 GLN 264 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.84 1u8fR1 GLN 264 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.56 1u8fR1 ALA 265 H -0.10 0.47 -0.27 -0.55 8.40 7.96 1u8fR1 ALA 265 HA -0.04 0.00 0.45 -0.75 4.34 4.00 1u8fR1 ALA 265 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1u8fR1 SER 266 H -0.04 0.55 -0.25 -0.55 8.46 8.18 1u8fR1 SER 266 HA 0.06 0.08 0.27 -0.75 4.49 4.15 1u8fR1 SER 266 HB2 0.11 -0.05 0.09 -0.04 3.95 4.06 1u8fR1 SER 266 HB3 0.09 -0.01 -0.15 -0.04 3.93 3.82 1u8fR1 GLU 267 H -0.02 0.37 -0.37 -0.55 8.60 8.03 1u8fR1 GLU 267 HA 0.03 0.08 0.76 -0.75 4.29 4.41 1u8fR1 GLU 267 HB2 -0.02 0.05 0.06 -0.04 2.09 2.14 1u8fR1 GLU 267 HB3 0.00 -0.07 0.13 -0.04 1.99 2.01 1u8fR1 GLU 267 HG2 0.02 -0.06 -0.04 -0.04 2.34 2.22 1u8fR1 GLU 267 HG3 -0.04 0.36 0.03 -0.04 2.34 2.65 1u8fR1 GLY 268 H -0.00 0.24 -0.37 -0.55 8.43 7.75 1u8fR1 GLY 268 HA2 0.01 0.18 0.97 -0.51 4.01 4.66 1u8fR1 GLY 268 HA3 -0.01 0.03 0.40 -0.51 4.01 3.92 1u8fR1 PRO 269 HA 0.01 0.07 0.46 -0.51 4.44 4.47 1u8fR1 PRO 269 HB2 0.00 0.05 0.05 -0.04 2.28 2.34 1u8fR1 PRO 269 HB3 -0.00 -0.00 0.15 -0.04 2.02 2.13 1u8fR1 PRO 269 HG2 -0.01 0.03 0.17 -0.04 2.03 2.18 1u8fR1 PRO 269 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 1u8fR1 PRO 269 HD2 -0.01 0.18 0.30 -0.04 3.68 4.10 1u8fR1 PRO 269 HD3 -0.01 0.09 0.20 -0.04 3.65 3.89 1u8fR1 LEU 270 H 0.02 0.53 -0.15 -0.55 8.37 8.22 1u8fR1 LEU 270 HA 0.04 0.22 0.96 -0.75 4.35 4.82 1u8fR1 LEU 270 HB2 0.03 0.10 -0.12 -0.04 1.64 1.61 1u8fR1 LEU 270 HB3 0.05 -0.24 0.18 -0.04 1.64 1.59 1u8fR1 LEU 270 HG 0.02 -0.03 -0.18 -0.04 1.64 1.41 1u8fR1 LEU 270 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1u8fR1 LEU 270 HD23 0.04 0.08 0.03 -0.04 0.89 1.00 1u8fR1 LYS 271 H 0.04 0.44 -0.28 -0.55 8.42 8.06 1u8fR1 LYS 271 HA 0.10 0.23 0.47 -0.75 4.32 4.37 1u8fR1 LYS 271 HB2 0.04 0.09 -0.10 -0.04 1.87 1.86 1u8fR1 LYS 271 HB3 0.03 -0.01 0.05 -0.04 1.79 1.82 1u8fR1 LYS 271 HG2 0.05 -0.07 -0.18 -0.04 1.46 1.21 1u8fR1 LYS 271 HG3 0.07 0.02 0.09 -0.04 1.46 1.61 1u8fR1 LYS 271 HD2 0.03 0.11 0.02 -0.04 1.69 1.81 1u8fR1 LYS 271 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 1u8fR1 LYS 271 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1u8fR1 LYS 271 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.92 1u8fR1 GLY 272 H 0.18 0.17 0.14 -0.55 8.43 8.38 1u8fR1 GLY 272 HA2 -0.22 -0.06 0.30 -0.51 4.01 3.52 1u8fR1 GLY 272 HA3 -0.06 0.16 0.53 -0.51 4.01 4.14 1u8fR1 ILE 273 H 0.09 0.59 -0.47 -0.55 8.25 7.92 1u8fR1 ILE 273 HA 0.06 0.06 0.87 -0.75 4.18 4.41 1u8fR1 ILE 273 HB 0.06 0.10 0.14 -0.04 1.89 2.14 1u8fR1 ILE 273 HG12 -0.02 -0.05 -0.15 -0.04 1.49 1.24 1u8fR1 ILE 273 HG13 -0.00 0.13 -0.29 -0.04 1.21 1.01 1u8fR1 ILE 273 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 1u8fR1 ILE 273 HD13 -0.01 0.04 -0.25 -0.04 0.88 0.61 1u8fR1 LEU 274 H 0.13 0.69 0.24 -0.55 8.37 8.89 1u8fR1 LEU 274 HA 0.14 0.26 1.03 -0.75 4.35 5.02 1u8fR1 LEU 274 HB2 0.07 -0.05 -0.03 -0.04 1.64 1.60 1u8fR1 LEU 274 HB3 0.07 0.01 0.07 -0.04 1.64 1.76 1u8fR1 LEU 274 HG 0.10 0.06 -0.27 -0.04 1.64 1.48 1u8fR1 LEU 274 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.88 1u8fR1 LEU 274 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1u8fR1 GLY 275 H 0.07 0.84 0.53 -0.55 8.43 9.33 1u8fR1 GLY 275 HA2 -0.01 0.21 0.85 -0.51 4.01 4.56 1u8fR1 GLY 275 HA3 -0.35 -0.04 0.33 -0.51 4.01 3.45 1u8fR1 TYR 276 H 0.11 0.28 0.17 -0.55 8.29 8.30 1u8fR1 TYR 276 HA 0.18 0.16 0.87 -0.75 4.56 5.02 1u8fR1 TYR 276 HB2 0.06 0.10 -0.23 -0.04 3.06 2.95 1u8fR1 TYR 276 HB3 0.04 0.02 0.05 -0.04 2.98 3.06 1u8fR1 TYR 276 HD2 0.10 -0.01 -0.16 -0.04 7.15 7.05 1u8fR1 TYR 276 HE2 0.14 -0.04 -0.06 -0.04 6.85 6.85 1u8fR1 THR 277 H -0.34 0.62 0.32 -0.55 8.28 8.33 1u8fR1 THR 277 HA -0.21 0.19 0.86 -0.75 4.39 4.49 1u8fR1 THR 277 HB -0.02 0.09 -0.15 -0.04 4.32 4.20 1u8fR1 THR 277 HG23 0.10 0.04 -0.09 -0.04 1.22 1.23 1u8fR1 GLU 278 H -0.21 0.17 0.21 -0.55 8.60 8.22 1u8fR1 GLU 278 HA -0.07 0.06 0.88 -0.75 4.29 4.40 1u8fR1 GLU 278 HB2 0.04 0.03 0.06 -0.04 2.09 2.17 1u8fR1 GLU 278 HB3 0.07 0.04 0.13 -0.04 1.99 2.19 1u8fR1 GLU 278 HG2 0.07 -0.00 0.01 -0.04 2.34 2.37 1u8fR1 GLU 278 HG3 -0.07 -0.03 -0.25 -0.04 2.34 1.95 1u8fR1 HIS 279 H -0.06 -0.05 0.09 -0.55 8.41 7.85 1u8fR1 HIS 279 HA -0.01 0.15 0.50 -0.75 4.63 4.52 1u8fR1 HIS 279 HB2 -0.04 -0.02 0.04 -0.04 3.26 3.20 1u8fR1 HIS 279 HB3 -0.05 0.04 -0.01 -0.04 3.20 3.14 1u8fR1 HIS 279 HD2 -0.05 0.04 0.01 -0.04 6.97 6.93 1u8fR1 HIS 279 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 1u8fR1 GLN 280 H 0.02 0.16 0.08 -0.55 8.47 8.18 1u8fR1 GLN 280 HA 0.04 0.14 0.49 -0.75 4.36 4.28 1u8fR1 GLN 280 HB2 -0.02 -0.02 0.20 -0.04 2.15 2.26 1u8fR1 GLN 280 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1u8fR1 GLN 280 HG2 0.01 -0.04 0.07 -0.04 2.40 2.39 1u8fR1 GLN 280 HG3 -0.01 0.01 0.05 -0.04 2.39 2.40 1u8fR1 GLN 280 HE21 0.03 0.02 -0.05 -0.04 6.97 6.93 1u8fR1 GLN 280 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 1u8fR1 VAL 281 H 0.06 0.40 -0.18 -0.55 8.24 7.97 1u8fR1 VAL 281 HA -0.11 0.11 0.45 -0.75 4.13 3.83 1u8fR1 VAL 281 HB -0.34 0.04 -0.01 -0.04 2.12 1.76 1u8fR1 VAL 281 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.66 1u8fR1 VAL 281 HG23 0.16 0.03 -0.14 -0.04 0.95 0.95 1u8fR1 VAL 282 H -0.27 0.15 0.17 -0.55 8.24 7.74 1u8fR1 VAL 282 HA -0.14 0.23 0.68 -0.75 4.13 4.15 1u8fR1 VAL 282 HB -0.07 -0.06 0.12 -0.04 2.12 2.07 1u8fR1 VAL 282 HG13 -0.01 0.05 -0.16 -0.04 0.97 0.81 1u8fR1 VAL 282 HG23 -0.13 -0.03 -0.05 -0.04 0.95 0.70 1u8fR1 SER 283 H -0.20 0.22 0.08 -0.55 8.46 8.02 1u8fR1 SER 283 HA -0.73 0.07 0.24 -0.75 4.49 3.31 1u8fR1 SER 283 HB2 0.07 0.08 -0.00 -0.04 3.95 4.06 1u8fR1 SER 283 HB3 0.29 0.05 0.05 -0.04 3.93 4.27 1u8fR1 SER 284 H -0.14 0.11 -0.16 -0.55 8.46 7.72 1u8fR1 SER 284 HA -0.09 0.07 0.36 -0.75 4.49 4.07 1u8fR1 SER 284 HB2 -0.12 -0.01 0.02 -0.04 3.95 3.80 1u8fR1 SER 284 HB3 -0.10 0.08 0.03 -0.04 3.93 3.89 1u8fR1 ASP 285 H -0.33 0.34 -0.36 -0.55 8.40 7.50 1u8fR1 ASP 285 HA -0.30 0.11 0.41 -0.75 4.63 4.10 1u8fR1 ASP 285 HB2 -0.76 0.09 0.05 -0.04 2.71 2.05 1u8fR1 ASP 285 HB3 -0.57 0.01 0.09 -0.04 2.70 2.19 1u8fR1 PHE 286 H -0.18 0.48 -0.49 -0.55 8.34 7.59 1u8fR1 PHE 286 HA -0.06 0.21 0.77 -0.75 4.62 4.79 1u8fR1 PHE 286 HB2 -0.13 0.12 0.00 -0.04 3.15 3.10 1u8fR1 PHE 286 HB3 0.02 -0.13 0.04 -0.04 3.06 2.96 1u8fR1 PHE 286 HD2 -0.44 0.03 -0.13 -0.04 7.28 6.71 1u8fR1 PHE 286 HE2 -0.71 -0.02 -0.20 -0.04 7.38 6.41 1u8fR1 PHE 286 HZ -0.15 -0.02 -0.17 -0.04 7.32 6.94 1u8fR1 ASN 287 H -0.09 0.52 -0.19 -0.55 8.53 8.23 1u8fR1 ASN 287 HA -0.01 -0.13 0.44 -0.75 4.76 4.30 1u8fR1 ASN 287 HB2 -0.10 0.11 0.16 -0.04 2.88 3.01 1u8fR1 ASN 287 HB3 -0.10 0.05 0.02 -0.04 2.79 2.72 1u8fR1 ASN 287 HD21 -0.08 -0.13 0.10 -0.04 7.03 6.88 1u8fR1 ASN 287 HD22 -0.09 0.05 0.10 -0.04 7.74 7.76 1u8fR1 SER 288 H 0.03 -0.03 0.22 -0.55 8.46 8.14 1u8fR1 SER 288 HA -0.91 -0.09 0.29 -0.75 4.49 3.03 1u8fR1 SER 288 HB2 -0.26 0.27 -0.01 -0.04 3.95 3.91 1u8fR1 SER 288 HB3 -0.82 0.02 0.17 -0.04 3.93 3.26 1u8fR1 ASP 289 H 0.08 0.38 -0.30 -0.55 8.40 8.01 1u8fR1 ASP 289 HA 0.13 0.13 0.57 -0.75 4.63 4.70 1u8fR1 ASP 289 HB2 0.16 0.07 -0.03 -0.04 2.71 2.87 1u8fR1 ASP 289 HB3 0.32 -0.07 0.12 -0.04 2.70 3.04 1u8fR1 THR 290 H 0.19 0.19 0.12 -0.55 8.28 8.22 1u8fR1 THR 290 HA 0.27 0.08 0.36 -0.75 4.39 4.34 1u8fR1 THR 290 HB 0.03 0.03 0.13 -0.04 4.32 4.47 1u8fR1 THR 290 HG23 0.24 0.02 -0.00 -0.04 1.22 1.44 1u8fR1 HIS 291 H 0.32 -0.08 -0.36 -0.55 8.41 7.75 1u8fR1 HIS 291 HA 0.10 0.39 0.47 -0.75 4.63 4.83 1u8fR1 HIS 291 HB2 0.17 -0.12 -0.15 -0.04 3.26 3.13 1u8fR1 HIS 291 HB3 0.12 0.09 -0.15 -0.04 3.20 3.22 1u8fR1 HIS 291 HD2 0.09 0.02 -0.79 -0.04 6.97 6.25 1u8fR1 HIS 291 HE1 0.09 0.02 -0.03 -0.04 7.75 7.79 1u8fR1 SER 292 H 0.16 0.49 0.35 -0.55 8.46 8.92 1u8fR1 SER 292 HA 0.15 -0.04 0.53 -0.75 4.49 4.37 1u8fR1 SER 292 HB2 0.08 0.09 0.13 -0.04 3.95 4.21 1u8fR1 SER 292 HB3 0.06 0.11 -0.03 -0.04 3.93 4.03 1u8fR1 SER 293 H 0.18 0.43 0.14 -0.55 8.46 8.67 1u8fR1 SER 293 HA 0.10 0.21 0.64 -0.75 4.49 4.69 1u8fR1 SER 293 HB2 0.02 0.15 -0.14 -0.04 3.95 3.94 1u8fR1 SER 293 HB3 0.08 -0.05 0.04 -0.04 3.93 3.95 1u8fR1 THR 294 H 0.06 0.48 0.15 -0.55 8.28 8.42 1u8fR1 THR 294 HA 0.07 0.16 0.97 -0.75 4.39 4.84 1u8fR1 THR 294 HB -0.21 -0.07 0.05 -0.04 4.32 4.05 1u8fR1 THR 294 HG23 0.21 -0.01 -0.35 -0.04 1.22 1.03 1u8fR1 PHE 295 H 0.26 0.69 0.16 -0.55 8.34 8.89 1u8fR1 PHE 295 HA 0.01 0.13 0.59 -0.75 4.62 4.59 1u8fR1 PHE 295 HB2 0.08 0.04 0.10 -0.04 3.15 3.33 1u8fR1 PHE 295 HB3 0.14 -0.02 0.22 -0.04 3.06 3.36 1u8fR1 PHE 295 HD2 0.04 -0.05 -0.11 -0.04 7.28 7.12 1u8fR1 PHE 295 HE2 0.05 -0.05 -0.08 -0.04 7.38 7.26 1u8fR1 PHE 295 HZ -0.16 0.01 -0.10 -0.04 7.32 7.03 1u8fR1 ASP 296 H -0.47 0.78 0.37 -0.55 8.40 8.53 1u8fR1 ASP 296 HA -0.07 0.14 0.81 -0.75 4.63 4.76 1u8fR1 ASP 296 HB2 0.22 0.02 0.00 -0.04 2.71 2.91 1u8fR1 ASP 296 HB3 -0.17 -0.02 0.19 -0.04 2.70 2.66 1u8fR1 ALA 297 H -0.29 0.64 0.25 -0.55 8.40 8.46 1u8fR1 ALA 297 HA -0.16 0.02 0.36 -0.75 4.34 3.81 1u8fR1 ALA 297 HB3 0.04 -0.01 0.12 -0.04 1.41 1.53 1u8fR1 GLY 298 H -0.02 0.11 -0.07 -0.55 8.43 7.91 1u8fR1 GLY 298 HA2 0.03 0.10 0.44 -0.51 4.01 4.07 1u8fR1 GLY 298 HA3 0.02 0.03 0.27 -0.51 4.01 3.82 1u8fR1 ALA 299 H -0.04 0.08 -0.32 -0.55 8.40 7.58 1u8fR1 ALA 299 HA -0.02 0.12 0.55 -0.75 4.34 4.24 1u8fR1 ALA 299 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 1u8fR1 GLY 300 H -0.08 0.20 -0.09 -0.55 8.43 7.92 1u8fR1 GLY 300 HA2 -0.07 0.03 0.47 -0.51 4.01 3.93 1u8fR1 GLY 300 HA3 0.05 -0.04 0.43 -0.51 4.01 3.94 1u8fR1 ILE 301 H -0.06 0.48 0.35 -0.55 8.25 8.48 1u8fR1 ILE 301 HA -0.41 0.07 0.67 -0.75 4.18 3.77 1u8fR1 ILE 301 HB -0.14 0.18 -0.26 -0.04 1.89 1.63 1u8fR1 ILE 301 HG12 -0.10 0.07 -0.12 -0.04 1.49 1.30 1u8fR1 ILE 301 HG13 -0.17 -0.03 0.15 -0.04 1.21 1.12 1u8fR1 ILE 301 HG23 -0.09 -0.03 -0.06 -0.04 0.93 0.71 1u8fR1 ILE 301 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.75 1u8fR1 ALA 302 H -0.19 0.18 0.20 -0.55 8.40 8.04 1u8fR1 ALA 302 HA -0.02 0.11 1.13 -0.75 4.34 4.81 1u8fR1 ALA 302 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 1u8fR1 LEU 303 H 0.02 0.58 0.43 -0.55 8.37 8.86 1u8fR1 LEU 303 HA 0.03 0.13 0.77 -0.75 4.35 4.53 1u8fR1 LEU 303 HB2 0.11 -0.00 0.06 -0.04 1.64 1.77 1u8fR1 LEU 303 HB3 0.26 0.03 0.18 -0.04 1.64 2.07 1u8fR1 LEU 303 HG 0.12 -0.02 -0.16 -0.04 1.64 1.54 1u8fR1 LEU 303 HD13 0.06 0.00 0.06 -0.04 0.93 1.02 1u8fR1 LEU 303 HD23 0.24 -0.01 -0.03 -0.04 0.89 1.05 1u8fR1 ASN 304 H 0.11 0.41 0.36 -0.55 8.53 8.86 1u8fR1 ASN 304 HA 0.06 0.16 0.53 -0.75 4.76 4.76 1u8fR1 ASN 304 HB2 0.10 -0.07 0.18 -0.04 2.88 3.05 1u8fR1 ASN 304 HB3 0.08 0.19 -0.04 -0.04 2.79 2.98 1u8fR1 ASN 304 HD21 0.11 0.05 -0.07 -0.04 7.03 7.08 1u8fR1 ASN 304 HD22 0.10 0.08 -0.13 -0.04 7.74 7.75 1u8fR1 ASP 305 H 0.07 0.19 0.13 -0.55 8.40 8.25 1u8fR1 ASP 305 HA -0.06 0.20 0.32 -0.75 4.63 4.34 1u8fR1 ASP 305 HB2 0.03 0.07 0.08 -0.04 2.71 2.85 1u8fR1 ASP 305 HB3 -0.20 -0.12 0.12 -0.04 2.70 2.46 1u8fR1 HIS 306 H 0.19 -0.05 -0.46 -0.55 8.41 7.55 1u8fR1 HIS 306 HA 0.04 0.33 1.00 -0.75 4.63 5.25 1u8fR1 HIS 306 HB2 0.05 -0.09 0.00 -0.04 3.26 3.19 1u8fR1 HIS 306 HB3 0.06 0.09 0.21 -0.04 3.20 3.51 1u8fR1 HIS 306 HD2 0.02 -0.17 -0.15 -0.04 6.97 6.63 1u8fR1 HIS 306 HE1 0.03 0.10 -0.08 -0.04 7.75 7.75 1u8fR1 PHE 307 H 0.19 0.31 -0.05 -0.55 8.34 8.24 1u8fR1 PHE 307 HA 0.05 0.39 0.99 -0.75 4.62 5.29 1u8fR1 PHE 307 HB2 0.05 0.01 -0.18 -0.04 3.15 2.99 1u8fR1 PHE 307 HB3 0.04 -0.16 0.16 -0.04 3.06 3.05 1u8fR1 PHE 307 HD2 0.03 0.04 -0.05 -0.04 7.28 7.26 1u8fR1 PHE 307 HE2 0.02 0.00 -0.12 -0.04 7.38 7.23 1u8fR1 PHE 307 HZ 0.02 -0.01 -0.08 -0.04 7.32 7.20 1u8fR1 VAL 308 H -0.12 0.63 0.33 -0.55 8.24 8.53 1u8fR1 VAL 308 HA -0.12 0.08 1.14 -0.75 4.13 4.48 1u8fR1 VAL 308 HB 0.09 0.01 -0.05 -0.04 2.12 2.13 1u8fR1 VAL 308 HG13 0.03 -0.04 -0.23 -0.04 0.97 0.69 1u8fR1 VAL 308 HG23 0.00 0.01 -0.14 -0.04 0.95 0.79 1u8fR1 LYS 309 H -0.05 0.68 0.36 -0.55 8.42 8.85 1u8fR1 LYS 309 HA -0.09 0.27 1.04 -0.75 4.32 4.78 1u8fR1 LYS 309 HB2 -0.15 -0.02 0.02 -0.04 1.87 1.68 1u8fR1 LYS 309 HB3 -0.09 0.01 0.27 -0.04 1.79 1.94 1u8fR1 LYS 309 HG2 -0.07 -0.03 -0.30 -0.04 1.46 1.02 1u8fR1 LYS 309 HG3 -0.07 -0.00 -0.17 -0.04 1.46 1.18 1u8fR1 LYS 309 HD2 -0.07 0.03 -0.04 -0.04 1.69 1.56 1u8fR1 LYS 309 HD3 -0.07 -0.02 -0.10 -0.04 1.68 1.46 1u8fR1 LYS 309 HE2 -0.09 0.00 -0.06 -0.04 2.99 2.80 1u8fR1 LYS 309 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 1u8fR1 LEU 310 H 0.01 0.84 0.33 -0.55 8.37 9.01 1u8fR1 LEU 310 HA 0.11 0.11 0.96 -0.75 4.35 4.78 1u8fR1 LEU 310 HB2 0.12 -0.04 0.03 -0.04 1.64 1.72 1u8fR1 LEU 310 HB3 0.39 0.00 -0.04 -0.04 1.64 1.95 1u8fR1 LEU 310 HG 0.09 0.03 -0.25 -0.04 1.64 1.46 1u8fR1 LEU 310 HD13 0.10 0.01 -0.14 -0.04 0.93 0.85 1u8fR1 LEU 310 HD23 0.27 0.03 -0.23 -0.04 0.89 0.91 1u8fR1 ILE 311 H -0.19 0.20 0.19 -0.55 8.25 7.90 1u8fR1 ILE 311 HA -0.19 0.41 1.10 -0.75 4.18 4.75 1u8fR1 ILE 311 HB -0.28 -0.01 0.13 -0.04 1.89 1.69 1u8fR1 ILE 311 HG12 -0.13 -0.04 -0.28 -0.04 1.49 0.99 1u8fR1 ILE 311 HG13 -0.16 0.08 -0.28 -0.04 1.21 0.81 1u8fR1 ILE 311 HG23 -0.53 0.00 -0.14 -0.04 0.93 0.22 1u8fR1 ILE 311 HD13 -0.15 0.03 -0.21 -0.04 0.88 0.51 1u8fR1 SER 312 H -0.24 0.60 0.32 -0.55 8.46 8.60 1u8fR1 SER 312 HA -0.14 0.26 0.89 -0.75 4.49 4.75 1u8fR1 SER 312 HB2 0.08 0.00 -0.28 -0.04 3.95 3.70 1u8fR1 SER 312 HB3 -0.02 -0.05 -0.04 -0.04 3.93 3.78 1u8fR1 TRP 313 H -0.03 0.62 0.26 -0.55 7.97 8.28 1u8fR1 TRP 313 HA -0.09 0.16 0.85 -0.75 4.62 4.78 1u8fR1 TRP 313 HB2 -1.30 -0.00 0.03 -0.04 3.23 1.92 1u8fR1 TRP 313 HB3 -0.78 -0.00 -0.01 -0.04 3.23 2.40 1u8fR1 TRP 313 HD1 -0.33 0.12 -0.08 -0.04 7.22 6.89 1u8fR1 TRP 313 HE1 0.00 0.01 -0.15 -0.04 10.20 10.03 1u8fR1 TRP 313 HE3 -0.11 0.12 -0.13 -0.04 7.59 7.43 1u8fR1 TRP 313 HZ2 0.02 0.11 -0.14 -0.04 7.44 7.39 1u8fR1 TRP 313 HZ3 -0.01 0.02 -0.14 -0.04 7.13 6.95 1u8fR1 TRP 313 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.09 1u8fR1 TYR 314 H 0.15 0.60 0.29 -0.55 8.29 8.78 1u8fR1 TYR 314 HA 0.08 0.15 0.43 -0.75 4.56 4.47 1u8fR1 TYR 314 HB2 0.09 0.11 -0.11 -0.04 3.06 3.10 1u8fR1 TYR 314 HB3 0.05 0.22 -0.20 -0.04 2.98 3.01 1u8fR1 TYR 314 HD2 0.02 0.05 -0.28 -0.04 7.15 6.91 1u8fR1 TYR 314 HE2 0.03 -0.07 -0.35 -0.04 6.85 6.42 1u8fR1 ASP 315 H 0.23 0.42 0.09 -0.55 8.40 8.60 1u8fR1 ASP 315 HA 0.08 -0.02 0.75 -0.75 4.63 4.68 1u8fR1 ASP 315 HB2 0.20 0.38 0.30 -0.04 2.71 3.55 1u8fR1 ASP 315 HB3 0.26 0.16 0.34 -0.04 2.70 3.42 1u8fR1 ASN 316 H -0.12 0.12 0.23 -0.55 8.53 8.21 1u8fR1 ASN 316 HA 0.27 0.13 0.27 -0.75 4.76 4.67 1u8fR1 ASN 316 HB2 0.11 0.01 0.04 -0.04 2.88 3.00 1u8fR1 ASN 316 HB3 -0.17 0.03 0.06 -0.04 2.79 2.67 1u8fR1 ASN 316 HD21 0.00 0.14 0.01 -0.04 7.03 7.14 1u8fR1 ASN 316 HD22 0.09 0.01 -0.10 -0.04 7.74 7.70 1u8fR1 GLU 317 H 0.17 -0.04 -0.25 -0.55 8.60 7.93 1u8fR1 GLU 317 HA 0.15 0.17 0.70 -0.75 4.29 4.55 1u8fR1 GLU 317 HB2 0.38 -0.05 0.10 -0.04 2.09 2.47 1u8fR1 GLU 317 HB3 0.20 0.09 -0.04 -0.04 1.99 2.21 1u8fR1 GLU 317 HG2 0.12 -0.00 -0.02 -0.04 2.34 2.40 1u8fR1 GLU 317 HG3 0.13 -0.10 0.04 -0.04 2.34 2.37 1u8fR1 PHE 318 H 0.32 -0.04 -0.01 -0.55 8.34 8.06 1u8fR1 PHE 318 HA -0.07 0.12 0.40 -0.75 4.62 4.32 1u8fR1 PHE 318 HB2 -0.01 -0.17 0.12 -0.04 3.15 3.05 1u8fR1 PHE 318 HB3 0.05 0.22 -0.11 -0.04 3.06 3.18 1u8fR1 PHE 318 HD2 -0.51 -0.04 -0.28 -0.04 7.28 6.41 1u8fR1 PHE 318 HE2 -0.14 0.05 -0.03 -0.04 7.38 7.22 1u8fR1 PHE 318 HZ -0.04 0.06 -0.02 -0.04 7.32 7.28 1u8fR1 GLY 319 H 0.26 0.33 0.03 -0.55 8.43 8.50 1u8fR1 GLY 319 HA2 0.15 0.18 0.31 -0.51 4.01 4.14 1u8fR1 GLY 319 HA3 0.21 0.20 0.23 -0.51 4.01 4.13 1u8fR1 TYR 320 H 0.28 0.15 -0.27 -0.55 8.29 7.89 1u8fR1 TYR 320 HA 0.04 0.07 0.31 -0.75 4.56 4.22 1u8fR1 TYR 320 HB2 0.10 -0.04 0.08 -0.04 3.06 3.16 1u8fR1 TYR 320 HB3 0.07 0.10 0.04 -0.04 2.98 3.15 1u8fR1 TYR 320 HD2 0.04 0.01 -0.21 -0.04 7.15 6.94 1u8fR1 TYR 320 HE2 0.03 0.09 -0.31 -0.04 6.85 6.63 1u8fR1 SER 321 H 0.11 0.40 -0.27 -0.55 8.46 8.15 1u8fR1 SER 321 HA -0.03 -0.04 0.38 -0.75 4.49 4.05 1u8fR1 SER 321 HB2 -0.20 0.11 0.03 -0.04 3.95 3.86 1u8fR1 SER 321 HB3 -0.12 0.00 -0.36 -0.04 3.93 3.41 1u8fR1 ASN 322 H -0.13 0.51 -0.31 -0.55 8.53 8.06 1u8fR1 ASN 322 HA -0.14 0.01 0.50 -0.75 4.76 4.37 1u8fR1 ASN 322 HB2 -0.08 0.25 0.23 -0.04 2.88 3.24 1u8fR1 ASN 322 HB3 -0.08 -0.01 0.04 -0.04 2.79 2.69 1u8fR1 ASN 322 HD21 -0.66 -0.07 -0.02 -0.04 7.03 6.24 1u8fR1 ASN 322 HD22 -0.37 0.49 0.08 -0.04 7.74 7.89 1u8fR1 ARG 323 H -0.13 0.44 -0.17 -0.55 8.46 8.05 1u8fR1 ARG 323 HA -0.13 0.04 0.45 -0.75 4.34 3.95 1u8fR1 ARG 323 HB2 -0.27 0.13 0.16 -0.04 1.90 1.87 1u8fR1 ARG 323 HB3 -0.17 -0.13 0.02 -0.04 1.80 1.48 1u8fR1 ARG 323 HG2 -0.03 0.25 -0.03 -0.04 1.67 1.82 1u8fR1 ARG 323 HG3 -0.03 -0.07 -0.00 -0.04 1.67 1.53 1u8fR1 ARG 323 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 1u8fR1 ARG 323 HD3 -0.09 -0.14 0.05 -0.04 3.22 2.99 1u8fR1 VAL 324 H -0.28 0.51 -0.20 -0.55 8.24 7.72 1u8fR1 VAL 324 HA -0.21 -0.01 0.36 -0.75 4.13 3.52 1u8fR1 VAL 324 HB -0.14 0.20 0.11 -0.04 2.12 2.26 1u8fR1 VAL 324 HG13 -0.08 -0.03 -0.16 -0.04 0.97 0.67 1u8fR1 VAL 324 HG23 -0.34 0.04 -0.03 -0.04 0.95 0.58 1u8fR1 VAL 325 H -0.12 0.40 -0.29 -0.55 8.24 7.68 1u8fR1 VAL 325 HA -0.07 0.01 0.36 -0.75 4.13 3.68 1u8fR1 VAL 325 HB -0.09 0.17 0.10 -0.04 2.12 2.26 1u8fR1 VAL 325 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.67 1u8fR1 VAL 325 HG23 -0.08 0.01 -0.06 -0.04 0.95 0.78 1u8fR1 ASP 326 H -0.11 0.60 -0.08 -0.55 8.40 8.26 1u8fR1 ASP 326 HA -0.08 0.05 0.36 -0.75 4.63 4.21 1u8fR1 ASP 326 HB2 -0.13 0.03 0.15 -0.04 2.71 2.72 1u8fR1 ASP 326 HB3 -0.14 -0.06 -0.01 -0.04 2.70 2.45 1u8fR1 LEU 327 H -0.14 0.65 -0.28 -0.55 8.37 8.06 1u8fR1 LEU 327 HA -0.16 -0.01 0.41 -0.75 4.35 3.83 1u8fR1 LEU 327 HB2 -0.14 -0.00 0.04 -0.04 1.64 1.49 1u8fR1 LEU 327 HB3 -0.14 0.13 0.09 -0.04 1.64 1.67 1u8fR1 LEU 327 HG -0.24 0.01 -0.27 -0.04 1.64 1.10 1u8fR1 LEU 327 HD13 -0.23 -0.03 -0.06 -0.04 0.93 0.57 1u8fR1 LEU 327 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.62 1u8fR1 MET 328 H -0.09 0.51 -0.19 -0.55 8.47 8.15 1u8fR1 MET 328 HA -0.09 -0.02 0.33 -0.75 4.52 3.99 1u8fR1 MET 328 HB2 -0.01 0.14 0.06 -0.04 2.15 2.30 1u8fR1 MET 328 HB3 0.17 -0.03 -0.07 -0.04 2.03 2.06 1u8fR1 MET 328 HG2 -0.08 -0.08 -0.09 -0.04 2.63 2.34 1u8fR1 MET 328 HG3 -0.07 0.25 0.01 -0.04 2.56 2.71 1u8fR1 MET 328 HE3 -0.05 0.02 -0.21 -0.04 2.10 1.82 1u8fR1 ALA 329 H -0.04 0.52 -0.30 -0.55 8.40 8.03 1u8fR1 ALA 329 HA -0.02 0.09 0.39 -0.75 4.34 4.05 1u8fR1 ALA 329 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 1u8fR1 HIS 330 H 0.01 0.46 -0.25 -0.55 8.41 8.08 1u8fR1 HIS 330 HA -0.04 0.03 0.39 -0.75 4.63 4.25 1u8fR1 HIS 330 HB2 -0.13 0.00 0.09 -0.04 3.26 3.18 1u8fR1 HIS 330 HB3 -0.18 0.10 0.14 -0.04 3.20 3.21 1u8fR1 HIS 330 HD2 0.07 -0.00 -0.03 -0.04 6.97 6.96 1u8fR1 HIS 330 HE1 0.11 0.14 -0.08 -0.04 7.75 7.88 1u8fR1 MET 331 H -0.15 0.60 -0.13 -0.55 8.47 8.24 1u8fR1 MET 331 HA -0.34 0.00 0.26 -0.75 4.52 3.70 1u8fR1 MET 331 HB2 -0.16 0.10 0.08 -0.04 2.15 2.13 1u8fR1 MET 331 HB3 -0.33 -0.03 -0.10 -0.04 2.03 1.53 1u8fR1 MET 331 HG2 -1.62 -0.04 -0.10 -0.04 2.63 0.83 1u8fR1 MET 331 HG3 -0.58 0.18 -0.03 -0.04 2.56 2.09 1u8fR1 MET 331 HE3 -0.63 0.00 -0.18 -0.04 2.10 1.25 1u8fR1 ALA 332 H 0.06 0.59 -0.26 -0.55 8.40 8.24 1u8fR1 ALA 332 HA 0.09 -0.03 0.37 -0.75 4.34 4.02 1u8fR1 ALA 332 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1u8fR1 SER 333 H -0.07 0.44 -0.30 -0.55 8.46 7.98 1u8fR1 SER 333 HA -0.04 0.01 0.43 -0.75 4.49 4.14 1u8fR1 SER 333 HB2 -0.05 -0.10 0.13 -0.04 3.95 3.89 1u8fR1 SER 333 HB3 -0.05 0.05 0.13 -0.04 3.93 4.01 1u8fR1 LYS 334 H -0.05 0.44 -0.66 -0.55 8.42 7.59 1u8fR1 LYS 334 HA -0.03 0.14 0.86 -0.75 4.32 4.53 1u8fR1 LYS 334 HB2 0.12 0.11 0.00 -0.04 1.87 2.06 1u8fR1 LYS 334 HB3 0.02 -0.15 0.12 -0.04 1.79 1.73 1u8fR1 LYS 334 HG2 -0.37 0.19 -0.15 -0.04 1.46 1.09 1u8fR1 LYS 334 HG3 -0.10 -0.03 -0.12 -0.04 1.46 1.16 1u8fR1 LYS 334 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.57 1u8fR1 LYS 334 HD3 -0.07 0.11 -0.14 -0.04 1.68 1.54 1u8fR1 LYS 334 HE2 -0.15 -0.00 -0.09 -0.04 2.99 2.70 1u8fR1 LYS 334 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 1u8fR1 GLU 335 H 0.02 0.42 -0.26 -0.55 8.60 8.23 1u8fR1 GLU 335 HA 0.05 0.05 0.24 -0.75 4.29 3.88 1u8fR1 GLU 335 HB2 0.01 0.14 0.11 -0.04 2.09 2.31 1u8fR1 GLU 335 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 1u8fR1 GLU 335 HG2 0.10 0.09 0.08 -0.04 2.34 2.57 1u8fR1 GLU 335 HG3 0.03 -0.05 0.05 -0.04 2.34 2.32