============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 2 0.840 12.254 57.030 10.527 -99.200 -91.000 PHE 3 1.000 19.921 50.290 7.599 -99.200 -91.000 HIS 13 0.900 33.770 64.113 11.491 -99.200 -91.000 PHE 20 1.000 28.254 57.550 20.320 -99.200 -91.000 PHE 32 1.000 25.765 48.390 33.659 -99.200 -91.000 TRP 35 1.040 21.511 44.357 37.094 -99.200 -91.000 TRP6 35 1.020 23.067 44.507 35.321 -99.200 -91.000 PHE 38 1.000 17.115 47.947 32.003 -99.200 -91.000 HIS 47 0.900 29.788 28.758 21.705 -99.200 -91.000 TYR 63 0.840 13.365 42.434 22.508 -99.200 -91.000 PHE 65 1.000 17.672 41.682 17.579 -99.200 -91.000 TYR 67 0.840 24.382 38.462 13.556 -99.200 -91.000 HIS 71 0.900 33.062 34.307 13.257 -99.200 -91.000 HIS 80 0.900 35.985 46.054 10.743 -99.200 -91.000 PHE 84 1.000 22.315 42.525 12.265 -99.200 -91.000 TYR 94 0.840 6.744 49.611 13.663 -99.200 -91.000 PHE 137 1.000 36.217 53.229 18.309 -99.200 -91.000 PHE 142 1.000 40.321 53.104 30.530 -99.200 -91.000 HIS 143 0.900 44.424 61.993 26.473 -99.200 -91.000 HIS 145 0.900 35.145 61.411 28.667 -99.200 -91.000 TYR 154 0.840 53.524 42.742 22.315 -99.200 -91.000 TYR 171 0.840 42.347 62.786 20.218 -99.200 -91.000 TYR 201 0.840 40.396 27.536 28.061 -99.200 -91.000 HIS 213 0.900 40.122 48.476 36.748 -99.200 -91.000 HIS 228 0.900 48.096 31.384 35.655 -99.200 -91.000 PHE 238 1.000 35.105 45.228 41.626 -99.200 -91.000 TYR 241 0.840 22.271 38.321 33.840 -99.200 -91.000 PHE 258 1.000 37.528 34.233 42.386 -99.200 -91.000 TRP 264 1.040 23.350 45.259 39.805 -99.200 -91.000 TRP6 264 1.020 21.734 46.044 41.347 -99.200 -91.000 PHE 283 1.000 33.948 45.748 33.549 -99.200 -91.000 PHE 288 1.000 23.345 41.976 30.710 -99.200 -91.000 TYR 293 0.840 17.296 49.815 27.230 -99.200 -91.000 TYR 298 0.840 24.551 59.133 22.887 -99.200 -91.000 TRP 316 1.040 3.203 52.189 11.689 -99.200 -91.000 TRP6 316 1.020 2.299 54.314 11.193 -99.200 -91.000 PHE 325 1.000 -4.217 35.242 -0.197 -99.200 -91.000 HIS 327 0.900 1.008 43.694 2.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7hA1 THR 2 HA -0.00 0.08 0.33 -0.75 4.39 4.05 1u7hA1 THR 2 HB -0.13 -0.05 0.12 -0.04 4.32 4.22 1u7hA1 THR 2 HG23 -0.07 -0.03 -0.33 -0.04 1.22 0.75 1u7hA1 TYR 3 H 0.15 0.61 0.33 -0.55 8.29 8.83 1u7hA1 TYR 3 HA 0.03 0.24 1.00 -0.75 4.56 5.07 1u7hA1 TYR 3 HB2 0.00 0.02 0.15 -0.04 3.06 3.19 1u7hA1 TYR 3 HB3 0.00 -0.04 -0.05 -0.04 2.98 2.86 1u7hA1 TYR 3 HD2 -0.02 0.01 -0.24 -0.04 7.15 6.86 1u7hA1 TYR 3 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.64 1u7hA1 PHE 4 H 0.22 0.71 0.39 -0.55 8.34 9.11 1u7hA1 PHE 4 HA 0.01 0.38 1.11 -0.75 4.62 5.36 1u7hA1 PHE 4 HB2 -0.04 0.01 -0.10 -0.04 3.15 2.97 1u7hA1 PHE 4 HB3 -0.03 0.06 0.10 -0.04 3.06 3.16 1u7hA1 PHE 4 HD2 -0.03 0.13 -0.09 -0.04 7.28 7.24 1u7hA1 PHE 4 HE2 -0.06 -0.02 -0.13 -0.04 7.38 7.13 1u7hA1 PHE 4 HZ -0.08 -0.06 -0.05 -0.04 7.32 7.09 1u7hA1 ILE 5 H -0.04 0.58 0.37 -0.55 8.25 8.62 1u7hA1 ILE 5 HA -0.28 0.15 0.99 -0.75 4.18 4.29 1u7hA1 ILE 5 HB -0.06 -0.06 0.29 -0.04 1.89 2.02 1u7hA1 ILE 5 HG12 -0.06 0.11 0.02 -0.04 1.49 1.52 1u7hA1 ILE 5 HG13 -0.01 -0.03 -0.24 -0.04 1.21 0.89 1u7hA1 ILE 5 HG23 -0.09 0.01 -0.02 -0.04 0.93 0.79 1u7hA1 ILE 5 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.74 1u7hA1 ASP 6 H -0.57 0.16 0.10 -0.55 8.40 7.55 1u7hA1 ASP 6 HA -0.47 0.15 0.74 -0.75 4.63 4.29 1u7hA1 ASP 6 HB2 -0.14 -0.09 0.21 -0.04 2.71 2.64 1u7hA1 ASP 6 HB3 -0.71 0.08 0.06 -0.04 2.70 2.09 1u7hA1 VAL 7 H -0.07 0.14 0.19 -0.55 8.24 7.94 1u7hA1 VAL 7 HA -0.05 0.04 0.45 -0.75 4.13 3.82 1u7hA1 VAL 7 HB -0.03 0.03 0.20 -0.04 2.12 2.28 1u7hA1 VAL 7 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.83 1u7hA1 VAL 7 HG23 -0.02 -0.02 0.14 -0.04 0.95 1.00 1u7hA1 PRO 8 HA -0.03 0.10 0.48 -0.51 4.44 4.48 1u7hA1 PRO 8 HB2 -0.03 0.08 -0.04 -0.04 2.28 2.25 1u7hA1 PRO 8 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 1u7hA1 PRO 8 HG2 -0.06 -0.01 0.01 -0.04 2.03 1.93 1u7hA1 PRO 8 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 1u7hA1 PRO 8 HD2 -0.07 -0.09 0.13 -0.04 3.68 3.61 1u7hA1 PRO 8 HD3 -0.03 0.13 0.14 -0.04 3.65 3.85 1u7hA1 THR 9 H -0.10 0.01 -0.43 -0.55 8.28 7.22 1u7hA1 THR 9 HA -0.04 0.09 0.30 -0.75 4.39 3.99 1u7hA1 THR 9 HB -0.15 -0.00 0.14 -0.04 4.32 4.27 1u7hA1 THR 9 HG23 -0.06 0.04 0.11 -0.04 1.22 1.27 1u7hA1 SER 11 HA 0.03 -0.13 0.33 -0.75 4.49 3.96 1u7hA1 SER 11 HB2 -0.01 0.18 0.11 -0.04 3.95 4.19 1u7hA1 SER 11 HB3 0.00 -0.06 -0.00 -0.04 3.93 3.84 1u7hA1 ASP 12 H 0.01 0.57 -0.74 -0.55 8.40 7.69 1u7hA1 ASP 12 HA 0.08 -0.00 0.48 -0.75 4.63 4.43 1u7hA1 ASP 12 HB2 0.01 0.13 0.15 -0.04 2.71 2.96 1u7hA1 ASP 12 HB3 0.04 -0.02 0.02 -0.04 2.70 2.69 1u7hA1 LEU 13 H 0.04 0.61 0.33 -0.55 8.37 8.80 1u7hA1 LEU 13 HA 0.05 0.10 0.43 -0.75 4.35 4.18 1u7hA1 LEU 13 HB2 0.02 0.11 0.08 -0.04 1.64 1.81 1u7hA1 LEU 13 HB3 0.06 -0.07 -0.03 -0.04 1.64 1.56 1u7hA1 LEU 13 HG 0.16 -0.06 -0.30 -0.04 1.64 1.39 1u7hA1 LEU 13 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.76 1u7hA1 LEU 13 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.80 1u7hA1 VAL 14 H 0.09 0.17 -0.22 -0.55 8.24 7.73 1u7hA1 VAL 14 HA 0.24 0.05 0.29 -0.75 4.13 3.96 1u7hA1 VAL 14 HB 0.05 0.11 0.04 -0.04 2.12 2.28 1u7hA1 VAL 14 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 1u7hA1 VAL 14 HG23 -0.15 -0.01 -0.09 -0.04 0.95 0.67 1u7hA1 HIS 15 H 0.17 0.54 -0.28 -0.55 8.41 8.30 1u7hA1 HIS 15 HA 0.05 -0.06 0.37 -0.75 4.63 4.23 1u7hA1 HIS 15 HB2 0.03 0.03 0.12 -0.04 3.26 3.40 1u7hA1 HIS 15 HB3 0.03 0.13 0.16 -0.04 3.20 3.48 1u7hA1 HIS 15 HD2 0.02 0.03 -0.08 -0.04 6.97 6.89 1u7hA1 HIS 15 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 1u7hA1 ASP 16 H 0.08 0.44 -0.28 -0.55 8.40 8.10 1u7hA1 ASP 16 HA -0.11 0.03 0.47 -0.75 4.63 4.26 1u7hA1 ASP 16 HB2 0.03 0.05 0.13 -0.04 2.71 2.89 1u7hA1 ASP 16 HB3 0.03 0.07 0.08 -0.04 2.70 2.83 1u7hA1 ILE 17 H 0.10 0.37 -0.15 -0.55 8.25 8.02 1u7hA1 ILE 17 HA 0.06 0.06 0.56 -0.75 4.18 4.10 1u7hA1 ILE 17 HB 0.33 -0.02 0.07 -0.04 1.89 2.23 1u7hA1 ILE 17 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.41 1u7hA1 ILE 17 HG13 0.07 0.13 -0.00 -0.04 1.21 1.37 1u7hA1 ILE 17 HG23 0.18 -0.01 -0.16 -0.04 0.93 0.89 1u7hA1 ILE 17 HD13 0.02 -0.04 -0.13 -0.04 0.88 0.69 1u7hA1 GLY 18 H 0.11 0.67 -0.12 -0.55 8.43 8.55 1u7hA1 GLY 18 HA2 0.06 0.02 0.35 -0.51 4.01 3.93 1u7hA1 GLY 18 HA3 0.08 0.15 0.72 -0.51 4.01 4.45 1u7hA1 VAL 19 H 0.11 0.16 0.10 -0.55 8.24 8.07 1u7hA1 VAL 19 HA 0.14 0.05 0.36 -0.75 4.13 3.92 1u7hA1 VAL 19 HB 0.06 0.01 0.10 -0.04 2.12 2.25 1u7hA1 VAL 19 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 1u7hA1 VAL 19 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 1u7hA1 ALA 20 H 0.11 0.11 -0.09 -0.55 8.40 7.98 1u7hA1 ALA 20 HA 0.13 0.06 0.32 -0.75 4.34 4.09 1u7hA1 ALA 20 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1u7hA1 PRO 21 HA 0.15 0.03 0.42 -0.51 4.44 4.53 1u7hA1 PRO 21 HB2 0.13 0.24 -0.03 -0.04 2.28 2.58 1u7hA1 PRO 21 HB3 0.09 -0.02 0.06 -0.04 2.02 2.11 1u7hA1 PRO 21 HG2 0.08 0.20 0.12 -0.04 2.03 2.39 1u7hA1 PRO 21 HG3 0.08 -0.01 0.03 -0.04 2.03 2.09 1u7hA1 PRO 21 HD2 0.13 -0.00 -0.34 -0.04 3.68 3.42 1u7hA1 PRO 21 HD3 0.10 -0.00 0.03 -0.04 3.65 3.74 1u7hA1 PHE 22 H 0.30 0.65 -0.37 -0.55 8.34 8.36 1u7hA1 PHE 22 HA 0.15 -0.01 0.30 -0.75 4.62 4.31 1u7hA1 PHE 22 HB2 0.13 0.21 0.01 -0.04 3.15 3.46 1u7hA1 PHE 22 HB3 0.12 0.06 0.09 -0.04 3.06 3.28 1u7hA1 PHE 22 HD2 0.09 0.05 -0.29 -0.04 7.28 7.09 1u7hA1 PHE 22 HE2 0.09 -0.02 -0.15 -0.04 7.38 7.26 1u7hA1 PHE 22 HZ 0.19 -0.02 -0.10 -0.04 7.32 7.35 1u7hA1 ILE 23 H 0.27 0.61 -0.13 -0.55 8.25 8.46 1u7hA1 ILE 23 HA 0.14 -0.03 0.35 -0.75 4.18 3.88 1u7hA1 ILE 23 HB 0.19 0.13 0.11 -0.04 1.89 2.27 1u7hA1 ILE 23 HG12 0.15 -0.03 0.04 -0.04 1.49 1.60 1u7hA1 ILE 23 HG13 0.20 0.16 0.08 -0.04 1.21 1.61 1u7hA1 ILE 23 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 1u7hA1 ILE 23 HD13 0.17 -0.04 -0.09 -0.04 0.88 0.88 1u7hA1 GLY 24 H 0.07 0.63 -0.16 -0.55 8.43 8.42 1u7hA1 GLY 24 HA2 -0.60 0.05 0.40 -0.51 4.01 3.35 1u7hA1 GLY 24 HA3 -0.39 0.08 0.29 -0.51 4.01 3.48 1u7hA1 GLU 25 H -0.11 0.79 -0.04 -0.55 8.60 8.70 1u7hA1 GLU 25 HA -0.13 0.02 0.45 -0.75 4.29 3.88 1u7hA1 GLU 25 HB2 -0.21 0.14 0.12 -0.04 2.09 2.10 1u7hA1 GLU 25 HB3 -0.15 -0.08 -0.03 -0.04 1.99 1.69 1u7hA1 GLU 25 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1u7hA1 GLU 25 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 1u7hA1 LEU 26 H -0.34 0.65 -0.20 -0.55 8.37 7.93 1u7hA1 LEU 26 HA -0.48 -0.03 0.40 -0.75 4.35 3.48 1u7hA1 LEU 26 HB2 -0.47 0.05 0.04 -0.04 1.64 1.23 1u7hA1 LEU 26 HB3 -0.10 0.13 0.09 -0.04 1.64 1.72 1u7hA1 LEU 26 HG -0.05 -0.02 -0.20 -0.04 1.64 1.33 1u7hA1 LEU 26 HD13 -0.13 -0.03 -0.11 -0.04 0.93 0.62 1u7hA1 LEU 26 HD23 0.18 0.01 -0.21 -0.04 0.89 0.83 1u7hA1 ALA 27 H -0.18 0.62 -0.20 -0.55 8.40 8.10 1u7hA1 ALA 27 HA -0.12 -0.02 0.35 -0.75 4.34 3.79 1u7hA1 ALA 27 HB3 -0.18 0.06 0.11 -0.04 1.41 1.36 1u7hA1 ALA 28 H -0.15 0.44 -0.27 -0.55 8.40 7.87 1u7hA1 ALA 28 HA -0.07 0.05 0.43 -0.75 4.34 4.00 1u7hA1 ALA 28 HB3 -0.07 0.05 0.10 -0.04 1.41 1.44 1u7hA1 ALA 29 H -0.11 0.49 -0.18 -0.55 8.40 8.05 1u7hA1 ALA 29 HA 0.02 0.01 0.42 -0.75 4.34 4.04 1u7hA1 ALA 29 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 1u7hA1 LEU 30 H -0.04 0.72 -0.16 -0.55 8.37 8.34 1u7hA1 LEU 30 HA 0.16 -0.08 0.40 -0.75 4.35 4.08 1u7hA1 LEU 30 HB2 -0.09 0.20 0.11 -0.04 1.64 1.83 1u7hA1 LEU 30 HB3 -0.12 -0.08 -0.07 -0.04 1.64 1.34 1u7hA1 LEU 30 HG -0.00 0.13 -0.02 -0.04 1.64 1.70 1u7hA1 LEU 30 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1u7hA1 LEU 30 HD23 0.16 -0.03 0.00 -0.04 0.89 0.98 1u7hA1 ARG 31 H -0.03 0.62 -0.23 -0.55 8.46 8.27 1u7hA1 ARG 31 HA 0.02 -0.02 0.36 -0.75 4.34 3.95 1u7hA1 ARG 31 HB2 -0.06 0.10 0.10 -0.04 1.90 2.00 1u7hA1 ARG 31 HB3 -0.00 0.14 0.13 -0.04 1.80 2.03 1u7hA1 ARG 31 HG2 0.04 -0.04 -0.19 -0.04 1.67 1.44 1u7hA1 ARG 31 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 1u7hA1 ARG 31 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.12 1u7hA1 ARG 31 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 1u7hA1 ASP 32 H 0.08 0.44 -0.27 -0.55 8.40 8.10 1u7hA1 ASP 32 HA 0.12 0.05 0.41 -0.75 4.63 4.46 1u7hA1 ASP 32 HB2 0.10 0.12 0.15 -0.04 2.71 3.04 1u7hA1 ASP 32 HB3 0.11 -0.08 -0.01 -0.04 2.70 2.68 1u7hA1 ASP 33 H 0.22 0.52 -0.14 -0.55 8.40 8.46 1u7hA1 ASP 33 HA 0.32 0.02 0.42 -0.75 4.63 4.64 1u7hA1 ASP 33 HB2 0.29 0.10 0.11 -0.04 2.71 3.16 1u7hA1 ASP 33 HB3 0.13 -0.09 -0.08 -0.04 2.70 2.62 1u7hA1 PHE 34 H 0.55 0.76 -0.14 -0.55 8.34 8.96 1u7hA1 PHE 34 HA 0.53 -0.07 0.39 -0.75 4.62 4.72 1u7hA1 PHE 34 HB2 0.18 0.21 0.12 -0.04 3.15 3.62 1u7hA1 PHE 34 HB3 0.25 -0.06 -0.03 -0.04 3.06 3.19 1u7hA1 PHE 34 HD2 0.15 0.04 -0.05 -0.04 7.28 7.39 1u7hA1 PHE 34 HE2 0.20 -0.07 -0.06 -0.04 7.38 7.41 1u7hA1 PHE 34 HZ 0.40 -0.11 -0.04 -0.04 7.32 7.53 1u7hA1 LYS 35 H 0.33 0.46 -0.39 -0.55 8.42 8.27 1u7hA1 LYS 35 HA 0.38 0.05 0.45 -0.75 4.32 4.44 1u7hA1 LYS 35 HB2 0.19 0.18 0.17 -0.04 1.87 2.36 1u7hA1 LYS 35 HB3 0.18 -0.08 0.01 -0.04 1.79 1.86 1u7hA1 LYS 35 HG2 0.17 -0.02 -0.04 -0.04 1.46 1.52 1u7hA1 LYS 35 HG3 0.19 0.09 0.01 -0.04 1.46 1.70 1u7hA1 LYS 35 HD2 0.09 -0.01 -0.12 -0.04 1.69 1.61 1u7hA1 LYS 35 HD3 0.11 -0.06 -0.01 -0.04 1.68 1.68 1u7hA1 LYS 35 HE2 0.09 -0.06 -0.00 -0.04 2.99 2.98 1u7hA1 LYS 35 HE3 0.07 0.14 -0.02 -0.04 2.99 3.14 1u7hA1 ARG 36 H 0.25 0.39 -0.35 -0.55 8.46 8.20 1u7hA1 ARG 36 HA 0.07 0.14 0.80 -0.75 4.34 4.60 1u7hA1 ARG 36 HB2 -0.08 -0.11 0.18 -0.04 1.90 1.84 1u7hA1 ARG 36 HB3 0.05 0.03 0.05 -0.04 1.80 1.89 1u7hA1 ARG 36 HG2 0.22 0.21 0.15 -0.04 1.67 2.21 1u7hA1 ARG 36 HG3 0.11 -0.05 -0.00 -0.04 1.67 1.69 1u7hA1 ARG 36 HD2 0.06 0.04 -0.03 -0.04 3.22 3.25 1u7hA1 ARG 36 HD3 0.09 -0.06 -0.03 -0.04 3.22 3.18 1u7hA1 TRP 37 H 0.19 0.44 -0.71 -0.55 7.97 7.34 1u7hA1 TRP 37 HA -0.10 0.01 0.35 -0.75 4.62 4.13 1u7hA1 TRP 37 HB2 -0.57 0.43 0.20 -0.04 3.23 3.25 1u7hA1 TRP 37 HB3 -1.80 -0.04 0.05 -0.04 3.23 1.40 1u7hA1 TRP 37 HD1 -1.10 0.03 -0.15 -0.04 7.22 5.96 1u7hA1 TRP 37 HE1 -0.06 -0.04 0.01 -0.04 10.20 10.07 1u7hA1 TRP 37 HE3 -0.67 0.12 0.07 -0.04 7.59 7.07 1u7hA1 TRP 37 HZ2 -0.05 -0.11 -0.02 -0.04 7.44 7.22 1u7hA1 TRP 37 HZ3 -1.42 -0.03 -0.04 -0.04 7.13 5.60 1u7hA1 TRP 37 HH2 -0.49 -0.17 -0.24 -0.04 7.19 6.25 1u7hA1 GLN 38 H -0.22 0.16 -0.29 -0.55 8.47 7.57 1u7hA1 GLN 38 HA -0.17 0.09 0.46 -0.75 4.36 3.98 1u7hA1 GLN 38 HB2 -0.05 0.03 0.01 -0.04 2.15 2.09 1u7hA1 GLN 38 HB3 -0.03 0.01 0.11 -0.04 2.02 2.06 1u7hA1 GLN 38 HG2 0.02 -0.00 0.03 -0.04 2.40 2.40 1u7hA1 GLN 38 HG3 -0.48 -0.06 0.01 -0.04 2.39 1.82 1u7hA1 GLN 38 HE21 0.27 0.01 0.01 -0.04 6.97 7.22 1u7hA1 GLN 38 HE22 0.25 -0.02 0.02 -0.04 7.69 7.89 1u7hA1 ALA 39 H -0.23 0.63 -0.36 -0.55 8.40 7.89 1u7hA1 ALA 39 HA -0.21 0.10 0.66 -0.75 4.34 4.14 1u7hA1 ALA 39 HB3 -0.38 -0.00 0.12 -0.04 1.41 1.11 1u7hA1 PHE 40 H -0.24 0.37 -0.19 -0.55 8.34 7.73 1u7hA1 PHE 40 HA -0.25 0.19 0.99 -0.75 4.62 4.80 1u7hA1 PHE 40 HB2 -0.59 0.11 0.08 -0.04 3.15 2.71 1u7hA1 PHE 40 HB3 -0.47 -0.07 -0.11 -0.04 3.06 2.37 1u7hA1 PHE 40 HD2 -0.47 0.05 -0.18 -0.04 7.28 6.64 1u7hA1 PHE 40 HE2 -0.65 0.09 -0.14 -0.04 7.38 6.64 1u7hA1 PHE 40 HZ -0.21 -0.02 -0.07 -0.04 7.32 6.97 1u7hA1 ASP 41 H -0.05 0.84 0.38 -0.55 8.40 9.02 1u7hA1 ASP 41 HA -0.08 0.09 0.65 -0.75 4.63 4.54 1u7hA1 ASP 41 HB2 -0.04 0.02 0.08 -0.04 2.71 2.74 1u7hA1 ASP 41 HB3 -0.03 -0.06 0.26 -0.04 2.70 2.83 1u7hA1 LYS 42 H -0.15 0.26 0.15 -0.55 8.42 8.12 1u7hA1 LYS 42 HA -0.29 0.13 0.86 -0.75 4.32 4.26 1u7hA1 LYS 42 HB2 -0.36 0.02 0.06 -0.04 1.87 1.54 1u7hA1 LYS 42 HB3 -0.78 -0.08 0.04 -0.04 1.79 0.93 1u7hA1 LYS 42 HG2 -0.58 -0.09 -0.09 -0.04 1.46 0.66 1u7hA1 LYS 42 HG3 -0.40 0.18 -0.25 -0.04 1.46 0.94 1u7hA1 LYS 42 HD2 -1.19 -0.13 0.00 -0.04 1.69 0.33 1u7hA1 LYS 42 HD3 -1.75 0.08 0.04 -0.04 1.68 0.00 1u7hA1 LYS 42 HE2 -0.14 -0.07 0.03 -0.04 2.99 2.77 1u7hA1 LYS 42 HE3 -0.37 -0.08 -0.01 -0.04 2.99 2.49 1u7hA1 SER 43 H -0.22 0.29 0.27 -0.55 8.46 8.25 1u7hA1 SER 43 HA 0.11 0.07 0.62 -0.75 4.49 4.54 1u7hA1 SER 43 HB2 0.04 0.04 0.06 -0.04 3.95 4.05 1u7hA1 SER 43 HB3 -0.00 0.07 -0.19 -0.04 3.93 3.76 1u7hA1 ALA 44 H 0.22 0.14 0.14 -0.55 8.40 8.36 1u7hA1 ALA 44 HA 0.34 -0.05 0.64 -0.75 4.34 4.52 1u7hA1 ALA 44 HB3 0.17 0.01 0.08 -0.04 1.41 1.62 1u7hA1 ARG 45 H 0.15 0.00 0.22 -0.55 8.46 8.27 1u7hA1 ARG 45 HA 0.01 0.14 0.54 -0.75 4.34 4.27 1u7hA1 ARG 45 HB2 -0.01 0.15 0.09 -0.04 1.90 2.10 1u7hA1 ARG 45 HB3 0.02 -0.10 0.09 -0.04 1.80 1.77 1u7hA1 ARG 45 HG2 0.09 -0.10 0.09 -0.04 1.67 1.71 1u7hA1 ARG 45 HG3 0.03 0.01 -0.21 -0.04 1.67 1.45 1u7hA1 ARG 45 HD2 -0.00 -0.01 -0.10 -0.04 3.22 3.07 1u7hA1 ARG 45 HD3 0.04 -0.08 -0.07 -0.04 3.22 3.08 1u7hA1 VAL 46 H -0.01 0.39 0.32 -0.55 8.24 8.39 1u7hA1 VAL 46 HA 0.00 0.14 0.86 -0.75 4.13 4.38 1u7hA1 VAL 46 HB -0.02 -0.07 0.21 -0.04 2.12 2.20 1u7hA1 VAL 46 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 1u7hA1 VAL 46 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1u7hA1 ALA 47 H -0.04 0.20 0.22 -0.55 8.40 8.24 1u7hA1 ALA 47 HA -0.15 0.27 1.15 -0.75 4.34 4.85 1u7hA1 ALA 47 HB3 -0.26 0.00 -0.03 -0.04 1.41 1.08 1u7hA1 SER 48 H -0.21 0.66 0.34 -0.55 8.46 8.71 1u7hA1 SER 48 HA -0.09 0.13 0.91 -0.75 4.49 4.69 1u7hA1 SER 48 HB2 -0.04 0.01 0.04 -0.04 3.95 3.91 1u7hA1 SER 48 HB3 -0.06 -0.02 0.28 -0.04 3.93 4.09 1u7hA1 HIS 49 H -0.02 0.17 0.12 -0.55 8.41 8.13 1u7hA1 HIS 49 HA -0.04 0.14 0.88 -0.75 4.63 4.86 1u7hA1 HIS 49 HB2 -0.02 -0.04 0.11 -0.04 3.26 3.27 1u7hA1 HIS 49 HB3 -0.04 0.12 0.07 -0.04 3.20 3.31 1u7hA1 HIS 49 HD2 -0.05 0.08 -0.00 -0.04 6.97 6.95 1u7hA1 HIS 49 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 1u7hA1 SER 50 H 0.03 0.69 0.40 -0.55 8.46 9.03 1u7hA1 SER 50 HA 0.03 0.17 0.79 -0.75 4.49 4.73 1u7hA1 SER 50 HB2 0.03 -0.11 0.14 -0.04 3.95 3.96 1u7hA1 SER 50 HB3 0.04 0.09 -0.10 -0.04 3.93 3.92 1u7hA1 GLU 51 H 0.01 0.13 0.16 -0.55 8.60 8.36 1u7hA1 GLU 51 HA -0.01 0.16 0.44 -0.75 4.29 4.12 1u7hA1 GLU 51 HB2 0.00 0.01 0.14 -0.04 2.09 2.21 1u7hA1 GLU 51 HB3 0.01 -0.04 0.12 -0.04 1.99 2.03 1u7hA1 GLU 51 HG2 -0.00 0.01 -0.11 -0.04 2.34 2.19 1u7hA1 GLU 51 HG3 -0.01 0.04 0.11 -0.04 2.34 2.44 1u7hA1 VAL 52 H -0.02 -0.01 -0.12 -0.55 8.24 7.53 1u7hA1 VAL 52 HA -0.04 0.33 1.09 -0.75 4.13 4.75 1u7hA1 VAL 52 HB 0.01 -0.01 -0.03 -0.04 2.12 2.05 1u7hA1 VAL 52 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 1u7hA1 VAL 52 HG23 0.01 -0.02 0.11 -0.04 0.95 1.02 1u7hA1 GLY 53 H -0.16 0.16 -0.14 -0.55 8.43 7.75 1u7hA1 GLY 53 HA2 -0.33 0.24 0.60 -0.51 4.01 4.01 1u7hA1 GLY 53 HA3 -1.34 -0.05 0.40 -0.51 4.01 2.51 1u7hA1 VAL 54 H -0.30 0.23 0.26 -0.55 8.24 7.88 1u7hA1 VAL 54 HA -0.09 0.24 0.82 -0.75 4.13 4.34 1u7hA1 VAL 54 HB 0.01 0.07 -0.15 -0.04 2.12 2.01 1u7hA1 VAL 54 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.84 1u7hA1 VAL 54 HG23 -0.32 0.01 -0.19 -0.04 0.95 0.41 1u7hA1 ILE 55 H -0.11 0.54 0.34 -0.55 8.25 8.47 1u7hA1 ILE 55 HA -0.16 0.19 1.03 -0.75 4.18 4.48 1u7hA1 ILE 55 HB -0.04 0.00 0.18 -0.04 1.89 1.99 1u7hA1 ILE 55 HG12 0.05 0.02 -0.02 -0.04 1.49 1.50 1u7hA1 ILE 55 HG13 0.13 -0.09 -0.34 -0.04 1.21 0.87 1u7hA1 ILE 55 HG23 -0.25 -0.00 -0.09 -0.04 0.93 0.54 1u7hA1 ILE 55 HD13 0.13 -0.00 -0.06 -0.04 0.88 0.91 1u7hA1 GLU 56 H -0.30 0.77 0.43 -0.55 8.60 8.96 1u7hA1 GLU 56 HA -0.13 0.32 1.23 -0.75 4.29 4.95 1u7hA1 GLU 56 HB2 -0.11 -0.03 0.01 -0.04 2.09 1.91 1u7hA1 GLU 56 HB3 -0.08 0.05 -0.01 -0.04 1.99 1.92 1u7hA1 GLU 56 HG2 -0.14 -0.05 -0.23 -0.04 2.34 1.88 1u7hA1 GLU 56 HG3 -0.13 -0.10 -0.42 -0.04 2.34 1.65 1u7hA1 LEU 57 H -0.06 0.58 0.32 -0.55 8.37 8.66 1u7hA1 LEU 57 HA 0.02 0.32 0.89 -0.75 4.35 4.82 1u7hA1 LEU 57 HB2 -0.04 -0.01 0.16 -0.04 1.64 1.71 1u7hA1 LEU 57 HB3 -0.04 0.01 0.09 -0.04 1.64 1.66 1u7hA1 LEU 57 HG -0.02 -0.03 -0.20 -0.04 1.64 1.35 1u7hA1 LEU 57 HD13 -0.06 0.00 -0.04 -0.04 0.93 0.79 1u7hA1 LEU 57 HD23 0.12 0.03 0.00 -0.04 0.89 1.00 1u7hA1 PRO 59 HA -0.17 0.19 0.61 -0.51 4.44 4.56 1u7hA1 PRO 59 HB2 -0.08 0.02 -0.01 -0.04 2.28 2.18 1u7hA1 PRO 59 HB3 0.04 -0.05 0.06 -0.04 2.02 2.03 1u7hA1 PRO 59 HG2 -0.06 0.01 -0.00 -0.04 2.03 1.94 1u7hA1 PRO 59 HG3 -0.00 0.00 -0.10 -0.04 2.03 1.89 1u7hA1 PRO 59 HD2 -0.05 0.03 1.33 -0.04 3.68 4.95 1u7hA1 PRO 59 HD3 -0.02 -0.08 -3.10 -0.04 3.65 0.42 1u7hA1 VAL 60 H -0.48 0.60 0.40 -0.55 8.24 8.22 1u7hA1 VAL 60 HA -0.28 0.26 0.57 -0.75 4.13 3.92 1u7hA1 VAL 60 HB -0.56 0.00 -0.13 -0.04 2.12 1.38 1u7hA1 VAL 60 HG13 -0.36 -0.02 -0.31 -0.04 0.97 0.24 1u7hA1 VAL 60 HG23 -0.56 0.00 -0.04 -0.04 0.95 0.31 1u7hA1 ALA 61 H -0.12 0.38 0.31 -0.55 8.40 8.42 1u7hA1 ALA 61 HA 0.02 0.13 0.78 -0.75 4.34 4.52 1u7hA1 ALA 61 HB3 0.11 0.03 0.06 -0.04 1.41 1.58 1u7hA1 ASP 62 H 0.09 0.45 0.32 -0.55 8.40 8.71 1u7hA1 ASP 62 HA -0.19 0.35 0.94 -0.75 4.63 4.98 1u7hA1 ASP 62 HB2 -0.45 0.12 0.21 -0.04 2.71 2.55 1u7hA1 ASP 62 HB3 -0.49 0.02 -0.01 -0.04 2.70 2.17 1u7hA1 LYS 63 H -0.11 0.21 0.20 -0.55 8.42 8.16 1u7hA1 LYS 63 HA -0.01 0.15 0.46 -0.75 4.32 4.17 1u7hA1 LYS 63 HB2 -0.04 -0.02 0.12 -0.04 1.87 1.89 1u7hA1 LYS 63 HB3 -0.02 0.01 0.11 -0.04 1.79 1.86 1u7hA1 LYS 63 HG2 -0.08 0.04 0.11 -0.04 1.46 1.49 1u7hA1 LYS 63 HG3 -0.05 0.01 0.07 -0.04 1.46 1.45 1u7hA1 LYS 63 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.66 1u7hA1 LYS 63 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.63 1u7hA1 LYS 63 HE2 -0.05 0.05 0.00 -0.04 2.99 2.95 1u7hA1 LYS 63 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.92 1u7hA1 SER 64 H 0.03 -0.07 -0.24 -0.55 8.46 7.63 1u7hA1 SER 64 HA 0.05 0.23 1.09 -0.75 4.49 5.11 1u7hA1 SER 64 HB2 0.07 -0.01 0.05 -0.04 3.95 4.02 1u7hA1 SER 64 HB3 0.06 0.02 0.03 -0.04 3.93 4.00 1u7hA1 ARG 65 H 0.15 -0.01 0.12 -0.55 8.46 8.17 1u7hA1 ARG 65 HA 0.15 0.32 1.19 -0.75 4.34 5.24 1u7hA1 ARG 65 HB2 0.34 -0.08 0.05 -0.04 1.90 2.18 1u7hA1 ARG 65 HB3 0.13 0.09 0.03 -0.04 1.80 2.01 1u7hA1 ARG 65 HG2 0.06 0.08 -0.07 -0.04 1.67 1.70 1u7hA1 ARG 65 HG3 0.10 -0.12 -0.37 -0.04 1.67 1.24 1u7hA1 ARG 65 HD2 -0.09 0.03 -0.06 -0.04 3.22 3.06 1u7hA1 ARG 65 HD3 0.02 0.04 -0.06 -0.04 3.22 3.17 1u7hA1 TYR 66 H 0.25 0.71 0.39 -0.55 8.29 9.09 1u7hA1 TYR 66 HA 0.12 0.19 1.08 -0.75 4.56 5.20 1u7hA1 TYR 66 HB2 0.07 0.02 -0.09 -0.04 3.06 3.02 1u7hA1 TYR 66 HB3 0.09 -0.06 -0.03 -0.04 2.98 2.94 1u7hA1 TYR 66 HD2 0.10 -0.04 -0.23 -0.04 7.15 6.93 1u7hA1 TYR 66 HE2 0.16 -0.03 -0.14 -0.04 6.85 6.80 1u7hA1 ALA 67 H -0.55 0.72 0.45 -0.55 8.40 8.47 1u7hA1 ALA 67 HA 0.01 0.39 1.03 -0.75 4.34 5.02 1u7hA1 ALA 67 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 1u7hA1 PHE 68 H -0.16 0.52 0.40 -0.55 8.34 8.55 1u7hA1 PHE 68 HA -0.17 0.07 0.65 -0.75 4.62 4.41 1u7hA1 PHE 68 HB2 -0.04 0.03 0.23 -0.04 3.15 3.33 1u7hA1 PHE 68 HB3 -0.02 0.04 -0.17 -0.04 3.06 2.86 1u7hA1 PHE 68 HD2 0.15 0.03 -0.21 -0.04 7.28 7.20 1u7hA1 PHE 68 HE2 0.06 0.02 -0.11 -0.04 7.38 7.32 1u7hA1 PHE 68 HZ 0.13 0.03 -0.09 -0.04 7.32 7.35 1u7hA1 LYS 69 H 0.09 0.24 0.26 -0.55 8.42 8.44 1u7hA1 LYS 69 HA -0.30 0.24 1.09 -0.75 4.32 4.60 1u7hA1 LYS 69 HB2 -0.11 -0.04 -0.14 -0.04 1.87 1.54 1u7hA1 LYS 69 HB3 -0.07 -0.07 -0.01 -0.04 1.79 1.60 1u7hA1 LYS 69 HG2 -0.10 0.09 -0.42 -0.04 1.46 0.98 1u7hA1 LYS 69 HG3 -0.12 0.08 -0.10 -0.04 1.46 1.28 1u7hA1 LYS 69 HD2 -0.04 0.02 -0.15 -0.04 1.69 1.48 1u7hA1 LYS 69 HD3 -0.05 -0.06 -0.15 -0.04 1.68 1.37 1u7hA1 LYS 69 HE2 -0.05 -0.07 -0.17 -0.04 2.99 2.65 1u7hA1 LYS 69 HE3 -0.05 0.04 -0.20 -0.04 2.99 2.74 1u7hA1 TYR 70 H -0.31 0.74 0.45 -0.55 8.29 8.61 1u7hA1 TYR 70 HA -0.09 0.27 0.95 -0.75 4.56 4.93 1u7hA1 TYR 70 HB2 -0.26 -0.01 0.10 -0.04 3.06 2.84 1u7hA1 TYR 70 HB3 -1.57 -0.00 0.23 -0.04 2.98 1.60 1u7hA1 TYR 70 HD2 -0.17 -0.04 -0.16 -0.04 7.15 6.73 1u7hA1 TYR 70 HE2 0.07 -0.01 -0.08 -0.04 6.85 6.78 1u7hA1 VAL 71 H -0.53 0.62 0.38 -0.55 8.24 8.16 1u7hA1 VAL 71 HA -0.12 0.09 0.74 -0.75 4.13 4.08 1u7hA1 VAL 71 HB -0.09 0.01 -0.23 -0.04 2.12 1.78 1u7hA1 VAL 71 HG13 -0.10 0.01 -0.14 -0.04 0.97 0.70 1u7hA1 VAL 71 HG23 -0.03 0.06 0.03 -0.04 0.95 0.97 1u7hA1 ASN 72 H -0.04 0.15 0.28 -0.55 8.53 8.38 1u7hA1 ASN 72 HA -0.05 0.31 1.18 -0.75 4.76 5.45 1u7hA1 ASN 72 HB2 0.15 0.02 0.18 -0.04 2.88 3.18 1u7hA1 ASN 72 HB3 -0.01 -0.05 0.06 -0.04 2.79 2.76 1u7hA1 ASN 72 HD21 0.00 0.10 -0.11 -0.04 7.03 6.99 1u7hA1 ASN 72 HD22 0.04 -0.08 -0.07 -0.04 7.74 7.59 1u7hA1 GLY 73 H 0.20 0.37 0.24 -0.55 8.43 8.69 1u7hA1 GLY 73 HA2 0.09 0.19 0.76 -0.51 4.01 4.53 1u7hA1 GLY 73 HA3 0.03 0.04 0.34 -0.51 4.01 3.91 1u7hA1 HIS 74 H 0.20 0.67 0.16 -0.55 8.41 8.90 1u7hA1 HIS 74 HA 0.01 0.35 1.13 -0.75 4.63 5.37 1u7hA1 HIS 74 HB2 0.03 0.09 0.20 -0.04 3.26 3.54 1u7hA1 HIS 74 HB3 0.02 -0.10 0.09 -0.04 3.20 3.17 1u7hA1 HIS 74 HD2 0.02 -0.02 -0.14 -0.04 6.97 6.79 1u7hA1 HIS 74 HE1 -0.00 0.13 -0.15 -0.04 7.75 7.69 1u7hA1 PRO 75 HA 0.03 0.00 0.42 -0.51 4.44 4.38 1u7hA1 PRO 75 HB2 0.00 0.03 0.04 -0.04 2.28 2.30 1u7hA1 PRO 75 HB3 0.00 0.13 -0.18 -0.04 2.02 1.93 1u7hA1 PRO 75 HG2 -0.02 0.01 -0.11 -0.04 2.03 1.86 1u7hA1 PRO 75 HG3 0.00 0.03 -0.12 -0.04 2.03 1.90 1u7hA1 PRO 75 HD2 -0.04 0.28 0.22 -0.04 3.68 4.10 1u7hA1 PRO 75 HD3 -0.01 0.24 -0.23 -0.04 3.65 3.61 1u7hA1 ALA 76 H 0.04 0.24 -0.21 -0.55 8.40 7.92 1u7hA1 ALA 76 HA 0.02 0.09 0.50 -0.75 4.34 4.20 1u7hA1 ALA 76 HB3 0.03 0.03 0.07 -0.04 1.41 1.51 1u7hA1 ASN 77 H 0.08 0.54 -0.38 -0.55 8.53 8.23 1u7hA1 ASN 77 HA 0.05 0.03 0.30 -0.75 4.76 4.39 1u7hA1 ASN 77 HB2 0.08 0.22 -0.07 -0.04 2.88 3.06 1u7hA1 ASN 77 HB3 0.05 0.01 -0.57 -0.04 2.79 2.24 1u7hA1 ASN 77 HD21 -0.14 -0.08 -0.04 -0.04 7.03 6.73 1u7hA1 ASN 77 HD22 0.02 0.47 -0.05 -0.04 7.74 8.14 1u7hA1 THR 78 H 0.02 0.23 -0.21 -0.55 8.28 7.77 1u7hA1 THR 78 HA -0.01 0.23 0.44 -0.75 4.39 4.30 1u7hA1 THR 78 HB -0.03 -0.03 0.08 -0.04 4.32 4.31 1u7hA1 THR 78 HG23 -0.04 -0.01 0.09 -0.04 1.22 1.23 1u7hA1 ALA 79 H 0.01 0.36 -0.32 -0.55 8.40 7.90 1u7hA1 ALA 79 HA 0.00 0.05 0.48 -0.75 4.34 4.12 1u7hA1 ALA 79 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1u7hA1 ARG 80 H 0.02 0.39 -0.45 -0.55 8.46 7.87 1u7hA1 ARG 80 HA 0.01 0.16 0.77 -0.75 4.34 4.53 1u7hA1 ARG 80 HB2 0.02 0.07 0.09 -0.04 1.90 2.05 1u7hA1 ARG 80 HB3 0.02 -0.02 0.15 -0.04 1.80 1.91 1u7hA1 ARG 80 HG2 0.02 0.01 -0.05 -0.04 1.67 1.61 1u7hA1 ARG 80 HG3 0.02 -0.02 -0.17 -0.04 1.67 1.46 1u7hA1 ARG 80 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 1u7hA1 ARG 80 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 1u7hA1 ASN 81 H 0.01 0.35 -0.40 -0.55 8.53 7.94 1u7hA1 ASN 81 HA 0.00 0.04 0.30 -0.75 4.76 4.34 1u7hA1 ASN 81 HB2 0.02 0.19 -0.13 -0.04 2.88 2.92 1u7hA1 ASN 81 HB3 0.02 -0.06 0.22 -0.04 2.79 2.93 1u7hA1 ASN 81 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 1u7hA1 ASN 81 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1u7hA1 LEU 82 H 0.03 0.49 -0.22 -0.55 8.37 8.11 1u7hA1 LEU 82 HA 0.11 0.16 0.81 -0.75 4.35 4.67 1u7hA1 LEU 82 HB2 0.04 0.00 -0.05 -0.04 1.64 1.59 1u7hA1 LEU 82 HB3 0.06 0.01 -0.04 -0.04 1.64 1.62 1u7hA1 LEU 82 HG 0.03 0.20 -0.22 -0.04 1.64 1.60 1u7hA1 LEU 82 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1u7hA1 LEU 82 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1u7hA1 HIS 83 H 0.27 0.15 0.06 -0.55 8.41 8.35 1u7hA1 HIS 83 HA 0.03 0.03 0.49 -0.75 4.63 4.42 1u7hA1 HIS 83 HB2 0.03 0.04 0.08 -0.04 3.26 3.36 1u7hA1 HIS 83 HB3 0.03 0.02 0.01 -0.04 3.20 3.21 1u7hA1 HIS 83 HD2 0.02 0.02 -0.03 -0.04 6.97 6.94 1u7hA1 HIS 83 HE1 0.05 0.01 -0.01 -0.04 7.75 7.75 1u7hA1 THR 84 H 0.04 0.08 0.16 -0.55 8.28 8.01 1u7hA1 THR 84 HA 0.08 0.24 0.39 -0.75 4.39 4.35 1u7hA1 THR 84 HB 0.04 -0.06 0.09 -0.04 4.32 4.35 1u7hA1 THR 84 HG23 0.05 -0.01 -0.35 -0.04 1.22 0.87 1u7hA1 VAL 85 H 0.11 0.03 -0.20 -0.55 8.24 7.64 1u7hA1 VAL 85 HA 0.07 0.44 0.81 -0.75 4.13 4.69 1u7hA1 VAL 85 HB 0.06 -0.09 0.03 -0.04 2.12 2.08 1u7hA1 VAL 85 HG13 0.02 0.05 -0.02 -0.04 0.97 0.98 1u7hA1 VAL 85 HG23 0.04 0.01 -0.14 -0.04 0.95 0.83 1u7hA1 ALA 87 HA 0.14 0.10 0.38 -0.75 4.34 4.20 1u7hA1 ALA 87 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.32 1u7hA1 PHE 88 H -0.24 0.59 0.40 -0.55 8.34 8.53 1u7hA1 PHE 88 HA 0.00 0.05 0.62 -0.75 4.62 4.54 1u7hA1 PHE 88 HB2 0.01 0.12 0.14 -0.04 3.15 3.38 1u7hA1 PHE 88 HB3 0.02 -0.01 0.04 -0.04 3.06 3.06 1u7hA1 PHE 88 HD2 -0.03 0.04 -0.21 -0.04 7.28 7.03 1u7hA1 PHE 88 HE2 -0.37 0.01 -0.08 -0.04 7.38 6.90 1u7hA1 PHE 88 HZ -0.48 0.01 -0.05 -0.04 7.32 6.76 1u7hA1 GLY 89 H 0.10 0.63 0.35 -0.55 8.43 8.97 1u7hA1 GLY 89 HA2 -0.51 0.08 0.86 -0.51 4.01 3.93 1u7hA1 GLY 89 HA3 -0.25 0.05 0.47 -0.51 4.01 3.78 1u7hA1 VAL 90 H -0.61 0.48 0.41 -0.55 8.24 7.97 1u7hA1 VAL 90 HA -0.06 0.40 1.16 -0.75 4.13 4.88 1u7hA1 VAL 90 HB -0.13 -0.08 0.05 -0.04 2.12 1.92 1u7hA1 VAL 90 HG13 0.09 0.03 -0.19 -0.04 0.97 0.85 1u7hA1 VAL 90 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.73 1u7hA1 LEU 91 H 0.01 0.54 0.37 -0.55 8.37 8.74 1u7hA1 LEU 91 HA 0.04 0.26 1.05 -0.75 4.35 4.95 1u7hA1 LEU 91 HB2 -0.04 -0.02 -0.01 -0.04 1.64 1.53 1u7hA1 LEU 91 HB3 0.01 -0.06 0.19 -0.04 1.64 1.74 1u7hA1 LEU 91 HG 0.02 0.00 -0.12 -0.04 1.64 1.50 1u7hA1 LEU 91 HD13 -0.11 0.04 -0.00 -0.04 0.93 0.82 1u7hA1 LEU 91 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 1u7hA1 ALA 92 H 0.20 0.87 0.41 -0.55 8.40 9.32 1u7hA1 ALA 92 HA 0.11 0.05 1.19 -0.75 4.34 4.94 1u7hA1 ALA 92 HB3 0.16 0.01 -0.23 -0.04 1.41 1.31 1u7hA1 ASP 93 H 0.15 0.71 0.24 -0.55 8.40 8.96 1u7hA1 ASP 93 HA 0.12 0.18 0.76 -0.75 4.63 4.94 1u7hA1 ASP 93 HB2 0.16 0.08 0.14 -0.04 2.71 3.05 1u7hA1 ASP 93 HB3 0.18 -0.08 0.22 -0.04 2.70 2.98 1u7hA1 VAL 94 H 0.11 0.63 0.24 -0.55 8.24 8.67 1u7hA1 VAL 94 HA 0.08 0.07 0.28 -0.75 4.13 3.80 1u7hA1 VAL 94 HB 0.07 0.08 -0.07 -0.04 2.12 2.16 1u7hA1 VAL 94 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 1u7hA1 VAL 94 HG23 0.14 0.02 -0.45 -0.04 0.95 0.63 1u7hA1 ASP 95 H 0.06 0.12 -0.03 -0.55 8.40 7.99 1u7hA1 ASP 95 HA 0.03 0.17 0.46 -0.75 4.63 4.54 1u7hA1 ASP 95 HB2 0.04 -0.03 0.07 -0.04 2.71 2.74 1u7hA1 ASP 95 HB3 0.02 0.02 0.13 -0.04 2.70 2.83 1u7hA1 SER 96 H 0.07 0.02 -0.45 -0.55 8.46 7.55 1u7hA1 SER 96 HA 0.04 0.25 0.91 -0.75 4.49 4.93 1u7hA1 SER 96 HB2 0.08 0.05 0.06 -0.04 3.95 4.10 1u7hA1 SER 96 HB3 0.06 0.01 -0.12 -0.04 3.93 3.84 1u7hA1 GLY 97 H 0.07 0.44 0.10 -0.55 8.43 8.49 1u7hA1 GLY 97 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 1u7hA1 GLY 97 HA3 0.01 0.12 0.55 -0.51 4.01 4.18 1u7hA1 TYR 98 H 0.22 -0.07 -0.32 -0.55 8.29 7.57 1u7hA1 TYR 98 HA 0.07 0.21 0.40 -0.75 4.56 4.48 1u7hA1 TYR 98 HB2 0.12 0.02 -0.00 -0.04 3.06 3.16 1u7hA1 TYR 98 HB3 0.12 -0.14 0.06 -0.04 2.98 2.97 1u7hA1 TYR 98 HD2 0.14 -0.07 -0.18 -0.04 7.15 6.99 1u7hA1 TYR 98 HE2 0.09 0.08 -0.09 -0.04 6.85 6.89 1u7hA1 PRO 99 HA -0.02 0.00 0.61 -0.51 4.44 4.52 1u7hA1 PRO 99 HB2 -0.11 0.02 -0.04 -0.04 2.28 2.11 1u7hA1 PRO 99 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 1u7hA1 PRO 99 HG2 -0.50 0.05 0.16 -0.04 2.03 1.69 1u7hA1 PRO 99 HG3 -0.20 0.02 0.03 -0.04 2.03 1.84 1u7hA1 PRO 99 HD2 -0.71 0.09 0.19 -0.04 3.68 3.21 1u7hA1 PRO 99 HD3 -0.17 0.27 0.22 -0.04 3.65 3.93 1u7hA1 VAL 100 H 0.06 0.35 0.50 -0.55 8.24 8.60 1u7hA1 VAL 100 HA 0.17 0.15 0.64 -0.75 4.13 4.33 1u7hA1 VAL 100 HB 0.09 0.04 0.13 -0.04 2.12 2.35 1u7hA1 VAL 100 HG13 0.12 -0.01 -0.06 -0.04 0.97 0.99 1u7hA1 VAL 100 HG23 0.22 0.00 0.01 -0.04 0.95 1.14 1u7hA1 LEU 101 H 0.04 0.37 0.28 -0.55 8.37 8.51 1u7hA1 LEU 101 HA 0.09 0.36 1.08 -0.75 4.35 5.14 1u7hA1 LEU 101 HB2 0.05 0.04 -0.09 -0.04 1.64 1.61 1u7hA1 LEU 101 HB3 0.03 -0.12 0.12 -0.04 1.64 1.63 1u7hA1 LEU 101 HG 0.05 -0.04 -0.48 -0.04 1.64 1.13 1u7hA1 LEU 101 HD13 0.07 0.06 -0.08 -0.04 0.93 0.93 1u7hA1 LEU 101 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.73 1u7hA1 LEU 102 H 0.12 0.83 0.41 -0.55 8.37 9.19 1u7hA1 LEU 102 HA 0.05 0.22 0.98 -0.75 4.35 4.84 1u7hA1 LEU 102 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.58 1u7hA1 LEU 102 HB3 0.10 0.02 0.13 -0.04 1.64 1.85 1u7hA1 LEU 102 HG 0.14 -0.05 -0.23 -0.04 1.64 1.46 1u7hA1 LEU 102 HD13 0.03 0.04 -0.01 -0.04 0.93 0.95 1u7hA1 LEU 102 HD23 -0.44 -0.01 -0.08 -0.04 0.89 0.31 1u7hA1 SER 103 H 0.10 0.62 0.36 -0.55 8.46 9.00 1u7hA1 SER 103 HA 0.12 0.17 1.06 -0.75 4.49 5.08 1u7hA1 SER 103 HB2 0.04 0.00 -0.16 -0.04 3.95 3.79 1u7hA1 SER 103 HB3 0.04 -0.06 -0.03 -0.04 3.93 3.83 1u7hA1 GLU 104 H 0.01 0.55 0.34 -0.55 8.60 8.96 1u7hA1 GLU 104 HA 0.14 0.08 0.66 -0.75 4.29 4.42 1u7hA1 GLU 104 HB2 0.02 -0.05 0.19 -0.04 2.09 2.21 1u7hA1 GLU 104 HB3 -0.02 0.02 0.08 -0.04 1.99 2.03 1u7hA1 GLU 104 HG2 -0.04 0.16 -0.16 -0.04 2.34 2.27 1u7hA1 GLU 104 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.25 1u7hA1 LEU 105 H 0.09 0.72 0.37 -0.55 8.37 9.01 1u7hA1 LEU 105 HA 0.01 0.08 0.56 -0.75 4.35 4.26 1u7hA1 LEU 105 HB2 0.02 0.02 -0.48 -0.04 1.64 1.16 1u7hA1 LEU 105 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.48 1u7hA1 LEU 105 HG 0.03 0.13 -0.48 -0.04 1.64 1.28 1u7hA1 LEU 105 HD13 -0.07 -0.00 -0.30 -0.04 0.93 0.52 1u7hA1 LEU 105 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 1u7hA1 THR 106 H 0.02 0.11 0.23 -0.55 8.28 8.09 1u7hA1 THR 106 HA -0.01 0.17 0.44 -0.75 4.39 4.24 1u7hA1 THR 106 HB -0.05 -0.12 0.24 -0.04 4.32 4.34 1u7hA1 THR 106 HG23 -0.06 0.03 0.08 -0.04 1.22 1.22 1u7hA1 ILE 107 H -0.05 0.12 0.00 -0.55 8.25 7.77 1u7hA1 ILE 107 HA -0.14 0.11 0.41 -0.75 4.18 3.81 1u7hA1 ILE 107 HB -0.06 0.00 0.02 -0.04 1.89 1.82 1u7hA1 ILE 107 HG12 0.02 0.03 0.03 -0.04 1.49 1.53 1u7hA1 ILE 107 HG13 -0.03 -0.11 0.08 -0.04 1.21 1.11 1u7hA1 ILE 107 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.73 1u7hA1 ILE 107 HD13 -0.00 0.03 0.06 -0.04 0.88 0.92 1u7hA1 ALA 108 H -0.06 0.06 -0.39 -0.55 8.40 7.46 1u7hA1 ALA 108 HA -0.14 0.07 0.26 -0.75 4.34 3.77 1u7hA1 ALA 108 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 1u7hA1 THR 109 H -0.07 0.47 -0.58 -0.55 8.28 7.54 1u7hA1 THR 109 HA -0.03 -0.02 0.33 -0.75 4.39 3.91 1u7hA1 THR 109 HB -0.05 0.15 0.11 -0.04 4.32 4.48 1u7hA1 THR 109 HG23 -0.02 -0.03 -0.19 -0.04 1.22 0.94 1u7hA1 ALA 110 H -0.26 0.41 -0.24 -0.55 8.40 7.77 1u7hA1 ALA 110 HA -0.20 0.00 0.36 -0.75 4.34 3.75 1u7hA1 ALA 110 HB3 -0.94 0.04 0.06 -0.04 1.41 0.52 1u7hA1 LEU 111 H -0.34 0.37 -0.31 -0.55 8.37 7.55 1u7hA1 LEU 111 HA -0.05 0.05 0.41 -0.75 4.35 4.01 1u7hA1 LEU 111 HB2 -0.20 0.09 0.08 -0.04 1.64 1.57 1u7hA1 LEU 111 HB3 -0.08 0.00 -0.09 -0.04 1.64 1.43 1u7hA1 LEU 111 HG -0.37 0.05 -0.04 -0.04 1.64 1.24 1u7hA1 LEU 111 HD13 -1.12 -0.02 -0.15 -0.04 0.93 -0.41 1u7hA1 LEU 111 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.85 1u7hA1 ARG 112 H -0.02 0.66 -0.09 -0.55 8.46 8.45 1u7hA1 ARG 112 HA 0.06 0.07 0.42 -0.75 4.34 4.14 1u7hA1 ARG 112 HB2 0.06 -0.04 -0.02 -0.04 1.90 1.87 1u7hA1 ARG 112 HB3 0.07 0.01 0.02 -0.04 1.80 1.86 1u7hA1 ARG 112 HG2 0.03 -0.08 -0.20 -0.04 1.67 1.38 1u7hA1 ARG 112 HG3 0.00 0.13 0.12 -0.04 1.67 1.88 1u7hA1 ARG 112 HD2 0.04 0.13 -0.23 -0.04 3.22 3.11 1u7hA1 ARG 112 HD3 0.08 -0.08 -0.45 -0.04 3.22 2.73 1u7hA1 THR 113 H -0.00 0.54 -0.32 -0.55 8.28 7.95 1u7hA1 THR 113 HA 0.09 -0.01 0.42 -0.75 4.39 4.15 1u7hA1 THR 113 HB 0.02 0.07 0.06 -0.04 4.32 4.43 1u7hA1 THR 113 HG23 0.09 -0.02 -0.14 -0.04 1.22 1.11 1u7hA1 ALA 114 H 0.04 0.48 -0.23 -0.55 8.40 8.14 1u7hA1 ALA 114 HA 0.12 0.02 0.34 -0.75 4.34 4.07 1u7hA1 ALA 114 HB3 0.13 0.03 -0.08 -0.04 1.41 1.46 1u7hA1 ALA 115 H 0.04 0.44 -0.26 -0.55 8.40 8.07 1u7hA1 ALA 115 HA -0.06 0.07 0.36 -0.75 4.34 3.96 1u7hA1 ALA 115 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.37 1u7hA1 THR 116 H 0.04 0.44 -0.31 -0.55 8.28 7.90 1u7hA1 THR 116 HA -0.10 0.04 0.39 -0.75 4.39 3.96 1u7hA1 THR 116 HB 0.17 0.06 0.12 -0.04 4.32 4.62 1u7hA1 THR 116 HG23 0.26 -0.04 -0.11 -0.04 1.22 1.29 1u7hA1 SER 117 H 0.11 0.50 -0.22 -0.55 8.46 8.31 1u7hA1 SER 117 HA 0.27 -0.05 0.33 -0.75 4.49 4.29 1u7hA1 SER 117 HB2 0.18 0.09 0.11 -0.04 3.95 4.29 1u7hA1 SER 117 HB3 0.42 -0.03 -0.07 -0.04 3.93 4.20 1u7hA1 LEU 118 H -0.13 0.49 -0.38 -0.55 8.37 7.80 1u7hA1 LEU 118 HA -0.55 0.01 0.17 -0.75 4.35 3.22 1u7hA1 LEU 118 HB2 -0.33 -0.05 -0.05 -0.04 1.64 1.17 1u7hA1 LEU 118 HB3 -0.19 0.15 0.12 -0.04 1.64 1.69 1u7hA1 LEU 118 HG -0.21 -0.01 0.02 -0.04 1.64 1.40 1u7hA1 LEU 118 HD13 -0.25 0.02 -0.15 -0.04 0.93 0.51 1u7hA1 LEU 118 HD23 -0.18 -0.01 -0.06 -0.04 0.89 0.60 1u7hA1 ALA 120 HA -0.43 -0.11 0.28 -0.75 4.34 3.33 1u7hA1 ALA 120 HB3 -0.92 -0.02 -0.00 -0.04 1.41 0.43 1u7hA1 ALA 121 H -0.15 0.73 -0.75 -0.55 8.40 7.68 1u7hA1 ALA 121 HA -0.44 -0.10 0.36 -0.75 4.34 3.41 1u7hA1 ALA 121 HB3 0.15 0.03 0.03 -0.04 1.41 1.58 1u7hA1 GLN 122 H -0.18 0.67 0.21 -0.55 8.47 8.62 1u7hA1 GLN 122 HA -0.11 0.08 0.39 -0.75 4.36 3.97 1u7hA1 GLN 122 HB2 -0.15 -0.05 -0.03 -0.04 2.15 1.88 1u7hA1 GLN 122 HB3 -0.11 -0.05 0.00 -0.04 2.02 1.83 1u7hA1 GLN 122 HG2 -0.10 0.02 0.05 -0.04 2.40 2.33 1u7hA1 GLN 122 HG3 -0.16 0.36 0.11 -0.04 2.39 2.65 1u7hA1 GLN 122 HE21 -0.11 -0.09 -0.00 -0.04 6.97 6.73 1u7hA1 GLN 122 HE22 -0.07 0.14 0.04 -0.04 7.69 7.75 1u7hA1 ALA 123 H -0.23 0.17 -0.41 -0.55 8.40 7.38 1u7hA1 ALA 123 HA -0.15 0.15 0.70 -0.75 4.34 4.28 1u7hA1 ALA 123 HB3 -0.21 -0.02 0.01 -0.04 1.41 1.15 1u7hA1 LEU 124 H -0.34 0.27 -0.09 -0.55 8.37 7.66 1u7hA1 LEU 124 HA -0.31 0.03 1.05 -0.75 4.35 4.37 1u7hA1 LEU 124 HB2 -0.64 0.02 -0.11 -0.04 1.64 0.86 1u7hA1 LEU 124 HB3 -0.39 -0.11 -0.10 -0.04 1.64 1.00 1u7hA1 LEU 124 HG -0.52 0.21 -0.12 -0.04 1.64 1.17 1u7hA1 LEU 124 HD13 -0.42 -0.05 -0.18 -0.04 0.93 0.24 1u7hA1 LEU 124 HD23 -1.30 0.02 -0.21 -0.04 0.89 -0.64 1u7hA1 ALA 125 H -0.36 0.59 0.20 -0.55 8.40 8.28 1u7hA1 ALA 125 HA -0.10 0.10 0.64 -0.75 4.34 4.23 1u7hA1 ALA 125 HB3 -0.11 0.01 0.10 -0.04 1.41 1.37 1u7hA1 ARG 126 H 0.01 0.23 0.25 -0.55 8.46 8.40 1u7hA1 ARG 126 HA -0.02 0.07 0.51 -0.75 4.34 4.15 1u7hA1 ARG 126 HB2 0.02 0.06 0.23 -0.04 1.90 2.17 1u7hA1 ARG 126 HB3 0.01 -0.19 0.07 -0.04 1.80 1.64 1u7hA1 ARG 126 HG2 0.01 -0.11 0.12 -0.04 1.67 1.65 1u7hA1 ARG 126 HG3 0.02 0.16 0.20 -0.04 1.67 2.02 1u7hA1 ARG 126 HD2 0.01 -0.17 0.09 -0.04 3.22 3.11 1u7hA1 ARG 126 HD3 0.02 0.17 0.24 -0.04 3.22 3.61 1u7hA1 PRO 127 HA -0.02 0.18 0.41 -0.51 4.44 4.50 1u7hA1 PRO 127 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 1u7hA1 PRO 127 HB3 -0.03 0.08 0.13 -0.04 2.02 2.16 1u7hA1 PRO 127 HG2 -0.01 -0.04 0.04 -0.04 2.03 1.98 1u7hA1 PRO 127 HG3 -0.02 -0.00 0.07 -0.04 2.03 2.04 1u7hA1 PRO 127 HD2 -0.01 0.00 0.23 -0.04 3.68 3.86 1u7hA1 PRO 127 HD3 -0.03 0.24 0.21 -0.04 3.65 4.02 1u7hA1 ASN 128 H 0.00 0.01 -0.45 -0.55 8.53 7.55 1u7hA1 ASN 128 HA 0.01 0.24 0.78 -0.75 4.76 5.03 1u7hA1 ASN 128 HB2 0.01 -0.02 0.14 -0.04 2.88 2.97 1u7hA1 ASN 128 HB3 0.00 -0.05 0.00 -0.04 2.79 2.70 1u7hA1 ASN 128 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 1u7hA1 ASN 128 HD22 0.01 -0.04 0.00 -0.04 7.74 7.67 1u7hA1 ALA 129 H 0.02 0.42 -0.33 -0.55 8.40 7.96 1u7hA1 ALA 129 HA 0.03 -0.07 0.45 -0.75 4.34 3.99 1u7hA1 ALA 129 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 1u7hA1 ARG 130 H 0.03 -0.14 0.31 -0.55 8.46 8.10 1u7hA1 ARG 130 HA 0.05 0.38 0.84 -0.75 4.34 4.85 1u7hA1 ARG 130 HB2 0.03 -0.08 0.20 -0.04 1.90 2.01 1u7hA1 ARG 130 HB3 0.03 0.15 -0.08 -0.04 1.80 1.86 1u7hA1 ARG 130 HG2 0.02 0.04 0.08 -0.04 1.67 1.77 1u7hA1 ARG 130 HG3 0.02 -0.01 -0.14 -0.04 1.67 1.49 1u7hA1 ARG 130 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1u7hA1 ARG 130 HD3 0.01 -0.03 0.00 -0.04 3.22 3.17 1u7hA1 LYS 131 H 0.02 -0.01 0.25 -0.55 8.42 8.12 1u7hA1 LYS 131 HA 0.01 0.41 1.00 -0.75 4.32 4.99 1u7hA1 LYS 131 HB2 0.01 -0.02 -0.00 -0.04 1.87 1.82 1u7hA1 LYS 131 HB3 0.01 -0.06 0.24 -0.04 1.79 1.94 1u7hA1 LYS 131 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 1u7hA1 LYS 131 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1u7hA1 LYS 131 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 1u7hA1 LYS 131 HD3 0.00 0.17 -0.12 -0.04 1.68 1.70 1u7hA1 LYS 131 HE2 -0.00 0.06 -0.10 -0.04 2.99 2.91 1u7hA1 LYS 131 HE3 0.00 -0.08 -0.08 -0.04 2.99 2.79 1u7hA1 ALA 133 HA -0.01 0.03 0.41 -0.75 4.34 4.01 1u7hA1 ALA 133 HB3 -0.01 -0.03 -0.02 -0.04 1.41 1.31 1u7hA1 LEU 134 H 0.01 0.53 0.17 -0.55 8.37 8.53 1u7hA1 LEU 134 HA -0.02 0.28 1.00 -0.75 4.35 4.86 1u7hA1 LEU 134 HB2 -0.02 0.07 -0.12 -0.04 1.64 1.53 1u7hA1 LEU 134 HB3 0.00 -0.12 0.07 -0.04 1.64 1.55 1u7hA1 LEU 134 HG 0.01 0.02 -0.17 -0.04 1.64 1.46 1u7hA1 LEU 134 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 1u7hA1 LEU 134 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.75 1u7hA1 ILE 135 H 0.02 0.72 0.25 -0.55 8.25 8.69 1u7hA1 ILE 135 HA 0.08 0.15 0.86 -0.75 4.18 4.52 1u7hA1 ILE 135 HB 0.04 -0.11 0.19 -0.04 1.89 1.98 1u7hA1 ILE 135 HG12 0.03 0.17 -0.14 -0.04 1.49 1.51 1u7hA1 ILE 135 HG13 0.04 -0.01 -0.10 -0.04 1.21 1.11 1u7hA1 ILE 135 HG23 0.13 -0.04 -0.08 -0.04 0.93 0.91 1u7hA1 ILE 135 HD13 0.09 0.00 -0.23 -0.04 0.88 0.71 1u7hA1 GLY 136 H -0.02 0.67 0.24 -0.55 8.43 8.77 1u7hA1 GLY 136 HA2 -0.03 -0.15 0.43 -0.51 4.01 3.74 1u7hA1 GLY 136 HA3 0.00 0.17 0.56 -0.51 4.01 4.24 1u7hA1 ASN 137 H -0.04 0.03 0.04 -0.55 8.53 8.02 1u7hA1 ASN 137 HA 0.00 0.28 0.80 -0.75 4.76 5.09 1u7hA1 ASN 137 HB2 -0.05 -0.16 -0.20 -0.04 2.88 2.44 1u7hA1 ASN 137 HB3 -0.02 0.13 -0.05 -0.04 2.79 2.81 1u7hA1 ASN 137 HD21 0.00 0.27 -0.21 -0.04 7.03 7.05 1u7hA1 ASN 137 HD22 -0.00 0.31 -0.63 -0.04 7.74 7.38 1u7hA1 GLY 138 H 0.01 0.12 -0.24 -0.55 8.43 7.77 1u7hA1 GLY 138 HA2 -0.01 0.22 0.61 -0.51 4.01 4.32 1u7hA1 GLY 138 HA3 0.00 -0.03 0.39 -0.51 4.01 3.86 1u7hA1 ALA 139 H 0.02 0.12 0.13 -0.55 8.40 8.12 1u7hA1 ALA 139 HA 0.11 0.13 0.32 -0.75 4.34 4.14 1u7hA1 ALA 139 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 1u7hA1 GLN 140 H 0.08 0.05 -0.20 -0.55 8.47 7.85 1u7hA1 GLN 140 HA 0.19 0.13 0.49 -0.75 4.36 4.42 1u7hA1 GLN 140 HB2 0.08 0.02 -0.06 -0.04 2.15 2.15 1u7hA1 GLN 140 HB3 0.10 0.06 -0.04 -0.04 2.02 2.09 1u7hA1 GLN 140 HG2 0.05 -0.11 -0.04 -0.04 2.40 2.27 1u7hA1 GLN 140 HG3 0.05 0.11 -0.09 -0.04 2.39 2.42 1u7hA1 GLN 140 HE21 -0.03 0.06 -0.12 -0.04 6.97 6.83 1u7hA1 GLN 140 HE22 0.03 -0.09 -0.10 -0.04 7.69 7.49 1u7hA1 SER 141 H 0.09 0.10 -0.41 -0.55 8.46 7.70 1u7hA1 SER 141 HA 0.09 0.05 0.19 -0.75 4.49 4.06 1u7hA1 SER 141 HB2 0.03 0.06 -0.05 -0.04 3.95 3.94 1u7hA1 SER 141 HB3 0.04 -0.03 -0.03 -0.04 3.93 3.87 1u7hA1 GLU 142 H 0.03 0.24 -0.20 -0.55 8.60 8.12 1u7hA1 GLU 142 HA -0.06 0.10 0.33 -0.75 4.29 3.91 1u7hA1 GLU 142 HB2 -0.31 0.01 0.01 -0.04 2.09 1.75 1u7hA1 GLU 142 HB3 -0.30 0.03 -0.09 -0.04 1.99 1.58 1u7hA1 GLU 142 HG2 -0.10 0.03 -0.04 -0.04 2.34 2.19 1u7hA1 GLU 142 HG3 -0.07 0.06 -0.01 -0.04 2.34 2.28 1u7hA1 PHE 143 H 0.17 0.21 -0.29 -0.55 8.34 7.88 1u7hA1 PHE 143 HA 0.02 0.03 0.39 -0.75 4.62 4.30 1u7hA1 PHE 143 HB2 0.04 0.15 0.09 -0.04 3.15 3.39 1u7hA1 PHE 143 HB3 0.02 0.03 -0.09 -0.04 3.06 2.98 1u7hA1 PHE 143 HD2 -0.00 0.07 -0.01 -0.04 7.28 7.30 1u7hA1 PHE 143 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 1u7hA1 PHE 143 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1u7hA1 GLN 144 H 0.22 0.46 -0.12 -0.55 8.47 8.48 1u7hA1 GLN 144 HA 0.26 0.03 0.37 -0.75 4.36 4.27 1u7hA1 GLN 144 HB2 0.15 0.06 0.02 -0.04 2.15 2.33 1u7hA1 GLN 144 HB3 0.23 0.03 -0.09 -0.04 2.02 2.16 1u7hA1 GLN 144 HG2 0.18 0.03 -0.09 -0.04 2.40 2.49 1u7hA1 GLN 144 HG3 0.14 -0.07 -0.20 -0.04 2.39 2.22 1u7hA1 GLN 144 HE21 0.19 0.13 -0.27 -0.04 6.97 6.97 1u7hA1 GLN 144 HE22 0.14 -0.07 -0.28 -0.04 7.69 7.44 1u7hA1 ALA 145 H 0.09 0.66 -0.15 -0.55 8.40 8.45 1u7hA1 ALA 145 HA 0.11 0.04 0.25 -0.75 4.34 3.98 1u7hA1 ALA 145 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 1u7hA1 LEU 146 H -0.02 0.57 -0.18 -0.55 8.37 8.20 1u7hA1 LEU 146 HA -0.08 0.05 0.42 -0.75 4.35 3.98 1u7hA1 LEU 146 HB2 -0.08 0.09 0.09 -0.04 1.64 1.69 1u7hA1 LEU 146 HB3 -0.13 -0.09 -0.08 -0.04 1.64 1.31 1u7hA1 LEU 146 HG -0.26 0.10 0.02 -0.04 1.64 1.46 1u7hA1 LEU 146 HD13 -0.20 -0.03 -0.04 -0.04 0.93 0.61 1u7hA1 LEU 146 HD23 -0.89 -0.00 -0.01 -0.04 0.89 -0.05 1u7hA1 ALA 147 H 0.09 0.55 -0.23 -0.55 8.40 8.26 1u7hA1 ALA 147 HA 0.10 -0.03 0.34 -0.75 4.34 4.00 1u7hA1 ALA 147 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1u7hA1 PHE 148 H 0.26 0.51 -0.22 -0.55 8.34 8.35 1u7hA1 PHE 148 HA 0.04 0.07 0.39 -0.75 4.62 4.37 1u7hA1 PHE 148 HB2 0.05 0.11 0.02 -0.04 3.15 3.28 1u7hA1 PHE 148 HB3 0.05 -0.00 -0.14 -0.04 3.06 2.93 1u7hA1 PHE 148 HD2 0.05 0.18 -0.07 -0.04 7.28 7.40 1u7hA1 PHE 148 HE2 0.08 -0.04 -0.13 -0.04 7.38 7.25 1u7hA1 PHE 148 HZ 0.13 0.00 -0.20 -0.04 7.32 7.21 1u7hA1 HIS 149 H 0.19 0.49 -0.13 -0.55 8.41 8.42 1u7hA1 HIS 149 HA 0.03 0.24 0.51 -0.75 4.63 4.66 1u7hA1 HIS 149 HB2 -0.01 0.01 0.02 -0.04 3.26 3.24 1u7hA1 HIS 149 HB3 -0.09 -0.08 0.13 -0.04 3.20 3.12 1u7hA1 HIS 149 HD2 -0.16 -0.09 -0.10 -0.04 6.97 6.57 1u7hA1 HIS 149 HE1 0.03 0.06 -0.31 -0.04 7.75 7.48 1u7hA1 LYS 150 H -0.13 0.63 -0.04 -0.55 8.42 8.33 1u7hA1 LYS 150 HA -0.43 0.09 0.50 -0.75 4.32 3.73 1u7hA1 LYS 150 HB2 -0.44 0.11 0.08 -0.04 1.87 1.57 1u7hA1 LYS 150 HB3 -0.51 -0.07 0.02 -0.04 1.79 1.19 1u7hA1 LYS 150 HG2 -0.16 0.05 0.07 -0.04 1.46 1.38 1u7hA1 LYS 150 HG3 -0.14 -0.15 0.02 -0.04 1.46 1.14 1u7hA1 LYS 150 HD2 -0.33 0.08 -0.11 -0.04 1.69 1.30 1u7hA1 LYS 150 HD3 0.08 -0.05 -0.03 -0.04 1.68 1.64 1u7hA1 LYS 150 HE2 -0.01 -0.08 -0.00 -0.04 2.99 2.86 1u7hA1 LYS 150 HE3 -0.18 0.05 0.03 -0.04 2.99 2.86 1u7hA1 HIS 151 H -0.12 0.38 -0.21 -0.55 8.41 7.91 1u7hA1 HIS 151 HA -0.07 0.20 1.05 -0.75 4.63 5.06 1u7hA1 HIS 151 HB2 -0.13 0.21 0.07 -0.04 3.26 3.37 1u7hA1 HIS 151 HB3 -0.09 -0.04 0.11 -0.04 3.20 3.14 1u7hA1 HIS 151 HD2 -0.06 -0.01 -0.03 -0.04 6.97 6.83 1u7hA1 HIS 151 HE1 -0.02 -0.05 -0.09 -0.04 7.75 7.54 1u7hA1 LEU 152 H -0.00 0.30 -0.13 -0.55 8.37 7.99 1u7hA1 LEU 152 HA 0.01 0.20 0.86 -0.75 4.35 4.67 1u7hA1 LEU 152 HB2 -0.06 -0.09 -0.14 -0.04 1.64 1.31 1u7hA1 LEU 152 HB3 0.18 -0.00 0.08 -0.04 1.64 1.85 1u7hA1 LEU 152 HG 0.06 0.06 0.06 -0.04 1.64 1.78 1u7hA1 LEU 152 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 1u7hA1 LEU 152 HD23 0.12 -0.01 -0.14 -0.04 0.89 0.81 1u7hA1 GLY 153 H -0.03 0.09 -0.15 -0.55 8.43 7.79 1u7hA1 GLY 153 HA2 -0.02 -0.00 0.27 -0.51 4.01 3.75 1u7hA1 GLY 153 HA3 0.02 0.05 0.31 -0.51 4.01 3.88 1u7hA1 ILE 154 H 0.11 0.33 -0.29 -0.55 8.25 7.85 1u7hA1 ILE 154 HA 0.09 0.07 0.52 -0.75 4.18 4.10 1u7hA1 ILE 154 HB 0.19 -0.11 -0.40 -0.04 1.89 1.53 1u7hA1 ILE 154 HG12 0.22 0.16 -0.26 -0.04 1.49 1.58 1u7hA1 ILE 154 HG13 0.17 -0.10 -0.22 -0.04 1.21 1.01 1u7hA1 ILE 154 HG23 0.06 -0.04 -0.33 -0.04 0.93 0.58 1u7hA1 ILE 154 HD13 0.07 0.01 -0.36 -0.04 0.88 0.56 1u7hA1 GLU 155 H 0.07 0.44 0.41 -0.55 8.60 8.97 1u7hA1 GLU 155 HA 0.17 0.21 0.96 -0.75 4.29 4.87 1u7hA1 GLU 155 HB2 0.06 -0.04 0.19 -0.04 2.09 2.25 1u7hA1 GLU 155 HB3 0.09 0.01 0.07 -0.04 1.99 2.12 1u7hA1 GLU 155 HG2 0.05 0.15 0.30 -0.04 2.34 2.80 1u7hA1 GLU 155 HG3 0.04 -0.06 0.04 -0.04 2.34 2.31 1u7hA1 GLU 156 H 0.04 0.39 0.26 -0.55 8.60 8.74 1u7hA1 GLU 156 HA -0.00 0.25 1.04 -0.75 4.29 4.83 1u7hA1 GLU 156 HB2 0.01 0.01 -0.05 -0.04 2.09 2.03 1u7hA1 GLU 156 HB3 0.01 -0.01 0.13 -0.04 1.99 2.09 1u7hA1 GLU 156 HG2 0.00 -0.05 -0.33 -0.04 2.34 1.92 1u7hA1 GLU 156 HG3 0.00 0.03 -0.04 -0.04 2.34 2.30 1u7hA1 ILE 157 H -0.01 0.83 0.39 -0.55 8.25 8.91 1u7hA1 ILE 157 HA -0.01 0.20 0.98 -0.75 4.18 4.59 1u7hA1 ILE 157 HB -0.02 -0.02 0.05 -0.04 1.89 1.86 1u7hA1 ILE 157 HG12 -0.02 0.09 -0.14 -0.04 1.49 1.38 1u7hA1 ILE 157 HG13 -0.00 -0.00 -0.49 -0.04 1.21 0.67 1u7hA1 ILE 157 HG23 -0.01 -0.03 -0.27 -0.04 0.93 0.58 1u7hA1 ILE 157 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.69 1u7hA1 VAL 158 H -0.01 0.32 0.19 -0.55 8.24 8.20 1u7hA1 VAL 158 HA 0.01 0.19 0.94 -0.75 4.13 4.51 1u7hA1 VAL 158 HB 0.00 0.17 0.25 -0.04 2.12 2.50 1u7hA1 VAL 158 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 1u7hA1 VAL 158 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1u7hA1 ALA 159 H 0.02 0.73 0.28 -0.55 8.40 8.88 1u7hA1 ALA 159 HA 0.04 0.28 1.11 -0.75 4.34 5.01 1u7hA1 ALA 159 HB3 0.01 -0.02 -0.07 -0.04 1.41 1.29 1u7hA1 TYR 160 H 0.09 0.63 0.31 -0.55 8.29 8.77 1u7hA1 TYR 160 HA -0.00 0.19 0.76 -0.75 4.56 4.75 1u7hA1 TYR 160 HB2 -0.01 0.09 -0.28 -0.04 3.06 2.82 1u7hA1 TYR 160 HB3 -0.00 -0.02 -0.11 -0.04 2.98 2.81 1u7hA1 TYR 160 HD2 -0.00 0.18 -0.20 -0.04 7.15 7.09 1u7hA1 TYR 160 HE2 0.00 0.06 -0.18 -0.04 6.85 6.69 1u7hA1 ASP 161 H -0.76 0.47 0.10 -0.55 8.40 7.66 1u7hA1 ASP 161 HA -0.37 0.04 0.65 -0.75 4.63 4.19 1u7hA1 ASP 161 HB2 -0.14 0.06 -0.20 -0.04 2.71 2.39 1u7hA1 ASP 161 HB3 -0.19 0.17 -0.02 -0.04 2.70 2.63 1u7hA1 THR 162 H -0.25 0.14 0.12 -0.55 8.28 7.74 1u7hA1 THR 162 HA -0.18 0.14 0.42 -0.75 4.39 4.02 1u7hA1 THR 162 HB -0.02 0.07 0.07 -0.04 4.32 4.39 1u7hA1 THR 162 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 1u7hA1 ASP 163 H -0.14 -0.05 -0.33 -0.55 8.40 7.33 1u7hA1 ASP 163 HA -0.05 0.26 0.73 -0.75 4.63 4.81 1u7hA1 ASP 163 HB2 -0.05 0.09 0.05 -0.04 2.71 2.77 1u7hA1 ASP 163 HB3 -0.07 -0.09 0.15 -0.04 2.70 2.66 1u7hA1 PRO 164 HA -0.05 0.10 0.45 -0.51 4.44 4.42 1u7hA1 PRO 164 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 1u7hA1 PRO 164 HB3 -0.01 0.11 0.11 -0.04 2.02 2.19 1u7hA1 PRO 164 HG2 -0.02 -0.04 0.10 -0.04 2.03 2.03 1u7hA1 PRO 164 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1u7hA1 PRO 164 HD2 -0.03 0.06 0.31 -0.04 3.68 3.98 1u7hA1 PRO 164 HD3 -0.03 0.36 0.20 -0.04 3.65 4.14 1u7hA1 LEU 165 H -0.03 0.15 -0.22 -0.55 8.37 7.72 1u7hA1 LEU 165 HA -0.02 0.13 0.47 -0.75 4.35 4.18 1u7hA1 LEU 165 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.57 1u7hA1 LEU 165 HB3 -0.02 0.06 0.02 -0.04 1.64 1.66 1u7hA1 LEU 165 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 1u7hA1 LEU 165 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 1u7hA1 LEU 165 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1u7hA1 ALA 166 H -0.04 0.22 -0.35 -0.55 8.40 7.69 1u7hA1 ALA 166 HA -0.03 0.11 0.45 -0.75 4.34 4.12 1u7hA1 ALA 166 HB3 -0.05 0.05 0.01 -0.04 1.41 1.38 1u7hA1 THR 167 H -0.05 0.25 -0.17 -0.55 8.28 7.76 1u7hA1 THR 167 HA -0.03 0.05 0.34 -0.75 4.39 4.00 1u7hA1 THR 167 HB -0.03 0.14 0.07 -0.04 4.32 4.47 1u7hA1 THR 167 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.06 1u7hA1 ALA 168 H -0.02 0.37 -0.23 -0.55 8.40 7.97 1u7hA1 ALA 168 HA -0.01 0.05 0.38 -0.75 4.34 4.01 1u7hA1 ALA 168 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1u7hA1 LYS 169 H -0.01 0.44 -0.28 -0.55 8.42 8.01 1u7hA1 LYS 169 HA -0.01 0.00 0.41 -0.75 4.32 3.97 1u7hA1 LYS 169 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 1u7hA1 LYS 169 HB3 -0.01 0.18 0.24 -0.04 1.79 2.16 1u7hA1 LYS 169 HG2 -0.01 0.02 -0.39 -0.04 1.46 1.04 1u7hA1 LYS 169 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1u7hA1 LYS 169 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.55 1u7hA1 LYS 169 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1u7hA1 LYS 169 HE2 -0.02 -0.19 0.03 -0.04 2.99 2.78 1u7hA1 LYS 169 HE3 -0.01 0.17 0.16 -0.04 2.99 3.27 1u7hA1 LEU 170 H -0.01 0.50 -0.14 -0.55 8.37 8.17 1u7hA1 LEU 170 HA -0.02 -0.02 0.34 -0.75 4.35 3.90 1u7hA1 LEU 170 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 1u7hA1 LEU 170 HB3 -0.01 0.12 0.15 -0.04 1.64 1.85 1u7hA1 LEU 170 HG -0.01 0.06 -0.37 -0.04 1.64 1.28 1u7hA1 LEU 170 HD13 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1u7hA1 LEU 170 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 1u7hA1 ILE 171 H -0.01 0.53 -0.14 -0.55 8.25 8.08 1u7hA1 ILE 171 HA -0.01 0.05 0.33 -0.75 4.18 3.80 1u7hA1 ILE 171 HB -0.00 0.04 0.13 -0.04 1.89 2.01 1u7hA1 ILE 171 HG12 -0.00 0.04 -0.09 -0.04 1.49 1.40 1u7hA1 ILE 171 HG13 -0.00 0.09 0.00 -0.04 1.21 1.26 1u7hA1 ILE 171 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1u7hA1 ILE 171 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.71 1u7hA1 ALA 172 H -0.00 0.55 -0.13 -0.55 8.40 8.27 1u7hA1 ALA 172 HA 0.00 0.02 0.44 -0.75 4.34 4.04 1u7hA1 ALA 172 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.47 1u7hA1 ASN 173 H -0.00 0.59 -0.15 -0.55 8.53 8.42 1u7hA1 ASN 173 HA 0.01 0.00 0.43 -0.75 4.76 4.45 1u7hA1 ASN 173 HB2 -0.02 0.16 0.16 -0.04 2.88 3.14 1u7hA1 ASN 173 HB3 -0.02 -0.07 -0.04 -0.04 2.79 2.62 1u7hA1 ASN 173 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.86 1u7hA1 ASN 173 HD22 -0.02 -0.01 -0.11 -0.04 7.74 7.56 1u7hA1 LEU 174 H 0.02 0.41 -0.33 -0.55 8.37 7.93 1u7hA1 LEU 174 HA 0.24 0.14 0.94 -0.75 4.35 4.91 1u7hA1 LEU 174 HB2 0.01 0.10 0.00 -0.04 1.64 1.71 1u7hA1 LEU 174 HB3 0.04 -0.03 0.11 -0.04 1.64 1.72 1u7hA1 LEU 174 HG -0.02 0.03 -0.12 -0.04 1.64 1.49 1u7hA1 LEU 174 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 1u7hA1 LEU 174 HD23 -0.07 0.03 -0.15 -0.04 0.89 0.66 1u7hA1 LYS 175 H 0.03 0.32 -0.23 -0.55 8.42 7.98 1u7hA1 LYS 175 HA 0.02 0.11 0.35 -0.75 4.32 4.04 1u7hA1 LYS 175 HB2 0.00 0.10 0.18 -0.04 1.87 2.12 1u7hA1 LYS 175 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 1u7hA1 LYS 175 HG2 -0.00 -0.07 0.00 -0.04 1.46 1.35 1u7hA1 LYS 175 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.30 1u7hA1 LYS 175 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.61 1u7hA1 LYS 175 HD3 0.00 0.08 0.10 -0.04 1.68 1.82 1u7hA1 LYS 175 HE2 0.00 0.21 -0.01 -0.04 2.99 3.15 1u7hA1 LYS 175 HE3 -0.00 -0.09 -0.03 -0.04 2.99 2.83 1u7hA1 GLU 176 H -0.01 0.12 -0.36 -0.55 8.60 7.80 1u7hA1 GLU 176 HA -0.08 0.03 0.35 -0.75 4.29 3.83 1u7hA1 GLU 176 HB2 -0.28 -0.02 0.02 -0.04 2.09 1.77 1u7hA1 GLU 176 HB3 -0.11 -0.02 0.07 -0.04 1.99 1.89 1u7hA1 GLU 176 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.23 1u7hA1 GLU 176 HG3 -0.42 0.01 -0.08 -0.04 2.34 1.80 1u7hA1 TYR 177 H 0.12 0.51 -0.48 -0.55 8.29 7.89 1u7hA1 TYR 177 HA 0.02 0.02 0.69 -0.75 4.56 4.54 1u7hA1 TYR 177 HB2 -0.08 0.22 0.22 -0.04 3.06 3.37 1u7hA1 TYR 177 HB3 -0.02 -0.05 0.10 -0.04 2.98 2.96 1u7hA1 TYR 177 HD2 0.04 0.05 0.04 -0.04 7.15 7.24 1u7hA1 TYR 177 HE2 0.01 0.01 0.01 -0.04 6.85 6.84 1u7hA1 SER 178 H 0.01 0.29 0.05 -0.55 8.46 8.27 1u7hA1 SER 178 HA 0.01 0.18 0.34 -0.75 4.49 4.27 1u7hA1 SER 178 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 1u7hA1 SER 178 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 1u7hA1 GLY 179 H 0.12 0.02 -0.40 -0.55 8.43 7.63 1u7hA1 GLY 179 HA2 0.07 0.08 0.56 -0.51 4.01 4.22 1u7hA1 GLY 179 HA3 0.18 -0.03 0.27 -0.51 4.01 3.93 1u7hA1 LEU 180 H -0.07 0.49 -0.31 -0.55 8.37 7.93 1u7hA1 LEU 180 HA -0.18 0.29 0.98 -0.75 4.35 4.69 1u7hA1 LEU 180 HB2 -1.51 -0.05 -0.09 -0.04 1.64 -0.05 1u7hA1 LEU 180 HB3 -0.32 0.12 0.11 -0.04 1.64 1.50 1u7hA1 LEU 180 HG -0.15 -0.06 -0.50 -0.04 1.64 0.89 1u7hA1 LEU 180 HD13 -0.13 0.04 -0.27 -0.04 0.93 0.52 1u7hA1 LEU 180 HD23 -0.22 -0.03 -0.16 -0.04 0.89 0.43 1u7hA1 THR 181 H -0.05 0.68 0.27 -0.55 8.28 8.64 1u7hA1 THR 181 HA -0.02 0.13 0.84 -0.75 4.39 4.58 1u7hA1 THR 181 HB -0.01 0.07 0.27 -0.04 4.32 4.61 1u7hA1 THR 181 HG23 -0.00 -0.04 -0.15 -0.04 1.22 0.99 1u7hA1 ILE 182 H -0.02 0.25 0.12 -0.55 8.25 8.05 1u7hA1 ILE 182 HA -0.01 0.35 1.08 -0.75 4.18 4.85 1u7hA1 ILE 182 HB -0.01 -0.02 0.07 -0.04 1.89 1.88 1u7hA1 ILE 182 HG12 -0.03 0.04 -0.21 -0.04 1.49 1.24 1u7hA1 ILE 182 HG13 -0.05 0.06 -0.46 -0.04 1.21 0.71 1u7hA1 ILE 182 HG23 -0.01 -0.03 -0.23 -0.04 0.93 0.62 1u7hA1 ILE 182 HD13 -0.03 -0.01 -0.19 -0.04 0.88 0.60 1u7hA1 ARG 183 H 0.00 0.62 0.34 -0.55 8.46 8.87 1u7hA1 ARG 183 HA 0.00 0.16 1.03 -0.75 4.34 4.78 1u7hA1 ARG 183 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 1u7hA1 ARG 183 HB3 0.00 0.01 -0.10 -0.04 1.80 1.68 1u7hA1 ARG 183 HG2 0.00 0.07 0.06 -0.04 1.67 1.76 1u7hA1 ARG 183 HG3 0.01 -0.01 -0.30 -0.04 1.67 1.33 1u7hA1 ARG 183 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 1u7hA1 ARG 183 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 1u7hA1 ARG 184 H 0.01 0.13 0.17 -0.55 8.46 8.22 1u7hA1 ARG 184 HA 0.04 0.22 0.75 -0.75 4.34 4.59 1u7hA1 ARG 184 HB2 0.02 -0.04 0.05 -0.04 1.90 1.89 1u7hA1 ARG 184 HB3 0.02 -0.03 0.16 -0.04 1.80 1.91 1u7hA1 ARG 184 HG2 0.03 -0.07 -0.05 -0.04 1.67 1.54 1u7hA1 ARG 184 HG3 0.06 0.05 -0.44 -0.04 1.67 1.29 1u7hA1 ARG 184 HD2 0.08 0.14 0.15 -0.04 3.22 3.54 1u7hA1 ARG 184 HD3 0.02 -0.13 0.02 -0.04 3.22 3.09 1u7hA1 ALA 185 H 0.10 0.63 0.36 -0.55 8.40 8.94 1u7hA1 ALA 185 HA 0.03 0.16 0.76 -0.75 4.34 4.53 1u7hA1 ALA 185 HB3 0.02 -0.00 -0.08 -0.04 1.41 1.31 1u7hA1 SER 186 H -0.02 0.15 0.11 -0.55 8.46 8.16 1u7hA1 SER 186 HA 0.12 0.23 0.82 -0.75 4.49 4.90 1u7hA1 SER 186 HB2 0.01 0.00 0.14 -0.04 3.95 4.07 1u7hA1 SER 186 HB3 0.02 0.05 0.02 -0.04 3.93 3.98 1u7hA1 SER 187 H -0.25 0.24 -0.06 -0.55 8.46 7.84 1u7hA1 SER 187 HA -1.06 0.15 0.44 -0.75 4.49 3.27 1u7hA1 SER 187 HB2 -0.24 -0.03 0.14 -0.04 3.95 3.77 1u7hA1 SER 187 HB3 -0.19 0.22 -0.15 -0.04 3.93 3.77 1u7hA1 VAL 188 H -0.44 0.21 0.11 -0.55 8.24 7.57 1u7hA1 VAL 188 HA -0.11 0.11 0.39 -0.75 4.13 3.76 1u7hA1 VAL 188 HB -0.07 0.02 0.13 -0.04 2.12 2.16 1u7hA1 VAL 188 HG13 0.01 0.08 -0.11 -0.04 0.97 0.90 1u7hA1 VAL 188 HG23 0.07 -0.01 0.02 -0.04 0.95 0.99 1u7hA1 ALA 189 H -0.12 0.05 -0.05 -0.55 8.40 7.73 1u7hA1 ALA 189 HA -0.05 0.17 0.32 -0.75 4.34 4.03 1u7hA1 ALA 189 HB3 -0.06 0.01 0.02 -0.04 1.41 1.35 1u7hA1 GLU 190 H -0.11 -0.06 -0.42 -0.55 8.60 7.46 1u7hA1 GLU 190 HA -0.04 0.13 0.38 -0.75 4.29 4.00 1u7hA1 GLU 190 HB2 -0.07 -0.02 0.03 -0.04 2.09 1.99 1u7hA1 GLU 190 HB3 -0.09 -0.09 0.06 -0.04 1.99 1.82 1u7hA1 GLU 190 HG2 -0.03 0.13 -0.24 -0.04 2.34 2.16 1u7hA1 GLU 190 HG3 -0.03 0.07 0.01 -0.04 2.34 2.35 1u7hA1 ALA 191 H -0.08 0.26 -0.27 -0.55 8.40 7.77 1u7hA1 ALA 191 HA -0.01 0.04 0.33 -0.75 4.34 3.94 1u7hA1 ALA 191 HB3 0.02 0.01 -0.06 -0.04 1.41 1.33 1u7hA1 VAL 192 H -0.03 0.36 -0.22 -0.55 8.24 7.80 1u7hA1 VAL 192 HA -0.01 0.20 0.56 -0.75 4.13 4.13 1u7hA1 VAL 192 HB -0.01 0.03 0.02 -0.04 2.12 2.12 1u7hA1 VAL 192 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1u7hA1 VAL 192 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.75 1u7hA1 LYS 193 H -0.02 0.20 -0.40 -0.55 8.42 7.65 1u7hA1 LYS 193 HA -0.01 -0.02 0.35 -0.75 4.32 3.88 1u7hA1 LYS 193 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 1u7hA1 LYS 193 HB3 -0.01 0.04 0.10 -0.04 1.79 1.87 1u7hA1 LYS 193 HG2 -0.01 0.03 -0.14 -0.04 1.46 1.30 1u7hA1 LYS 193 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 1u7hA1 LYS 193 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 1u7hA1 LYS 193 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1u7hA1 LYS 193 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.93 1u7hA1 LYS 193 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1u7hA1 GLY 194 H -0.01 0.12 0.20 -0.55 8.43 8.19 1u7hA1 GLY 194 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.83 1u7hA1 GLY 194 HA3 -0.00 -0.02 0.38 -0.51 4.01 3.86 1u7hA1 VAL 195 H -0.00 0.41 -0.24 -0.55 8.24 7.85 1u7hA1 VAL 195 HA -0.00 0.03 0.68 -0.75 4.13 4.09 1u7hA1 VAL 195 HB -0.01 0.10 -0.41 -0.04 2.12 1.76 1u7hA1 VAL 195 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 1u7hA1 VAL 195 HG23 -0.01 0.07 -0.15 -0.04 0.95 0.81 1u7hA1 ASP 196 H 0.00 0.37 0.31 -0.55 8.40 8.54 1u7hA1 ASP 196 HA 0.02 0.16 0.64 -0.75 4.63 4.70 1u7hA1 ASP 196 HB2 0.02 -0.00 0.20 -0.04 2.71 2.89 1u7hA1 ASP 196 HB3 0.03 0.03 0.16 -0.04 2.70 2.88 1u7hA1 ILE 197 H -0.01 0.30 0.28 -0.55 8.25 8.27 1u7hA1 ILE 197 HA 0.03 0.51 0.97 -0.75 4.18 4.94 1u7hA1 ILE 197 HB -0.12 -0.06 -0.07 -0.04 1.89 1.60 1u7hA1 ILE 197 HG12 0.17 0.10 -0.01 -0.04 1.49 1.70 1u7hA1 ILE 197 HG13 0.05 -0.14 -0.50 -0.04 1.21 0.59 1u7hA1 ILE 197 HG23 -0.14 -0.03 -0.23 -0.04 0.93 0.50 1u7hA1 ILE 197 HD13 0.14 -0.02 -0.11 -0.04 0.88 0.84 1u7hA1 ILE 198 H -0.06 0.63 0.36 -0.55 8.25 8.62 1u7hA1 ILE 198 HA -0.06 0.36 1.08 -0.75 4.18 4.81 1u7hA1 ILE 198 HB -0.04 -0.07 0.15 -0.04 1.89 1.88 1u7hA1 ILE 198 HG12 -0.02 0.06 -0.05 -0.04 1.49 1.43 1u7hA1 ILE 198 HG13 -0.02 0.12 -0.26 -0.04 1.21 1.00 1u7hA1 ILE 198 HG23 -0.02 -0.06 -0.24 -0.04 0.93 0.57 1u7hA1 ILE 198 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 1u7hA1 THR 199 H -0.08 0.93 0.31 -0.55 8.28 8.89 1u7hA1 THR 199 HA -0.04 0.23 1.08 -0.75 4.39 4.91 1u7hA1 THR 199 HB -0.10 0.07 0.18 -0.04 4.32 4.43 1u7hA1 THR 199 HG23 0.04 -0.04 -0.19 -0.04 1.22 0.99 1u7hA1 THR 200 H 0.00 0.51 0.30 -0.55 8.28 8.54 1u7hA1 THR 200 HA 0.02 0.25 1.13 -0.75 4.39 5.03 1u7hA1 THR 200 HB 0.02 -0.11 0.08 -0.04 4.32 4.26 1u7hA1 THR 200 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1u7hA1 VAL 201 H 0.02 0.88 0.24 -0.55 8.24 8.84 1u7hA1 VAL 201 HA 0.03 0.11 0.77 -0.75 4.13 4.28 1u7hA1 VAL 201 HB 0.04 -0.14 0.09 -0.04 2.12 2.07 1u7hA1 VAL 201 HG13 0.06 0.02 -0.22 -0.04 0.97 0.80 1u7hA1 VAL 201 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 1u7hA1 THR 202 H 0.02 0.08 -0.01 -0.55 8.28 7.82 1u7hA1 THR 202 HA 0.00 0.02 0.77 -0.75 4.39 4.43 1u7hA1 THR 202 HB 0.01 -0.02 0.00 -0.04 4.32 4.28 1u7hA1 THR 202 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 1u7hA1 ALA 203 H 0.00 0.11 0.12 -0.55 8.40 8.08 1u7hA1 ALA 203 HA 0.00 0.29 0.88 -0.75 4.34 4.76 1u7hA1 ALA 203 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1u7hA1 ASP 204 H -0.01 0.40 -0.06 -0.55 8.40 8.18 1u7hA1 ASP 204 HA -0.01 0.06 0.60 -0.75 4.63 4.53 1u7hA1 ASP 204 HB2 0.00 -0.03 -0.27 -0.04 2.71 2.37 1u7hA1 ASP 204 HB3 -0.01 0.04 -0.03 -0.04 2.70 2.66 1u7hA1 LYS 205 H -0.03 0.12 0.04 -0.55 8.42 8.00 1u7hA1 LYS 205 HA -0.07 0.13 0.58 -0.75 4.32 4.21 1u7hA1 LYS 205 HB2 -0.05 -0.07 0.11 -0.04 1.87 1.82 1u7hA1 LYS 205 HB3 -0.05 -0.00 0.24 -0.04 1.79 1.94 1u7hA1 LYS 205 HG2 -0.09 0.06 -0.08 -0.04 1.46 1.32 1u7hA1 LYS 205 HG3 -0.07 0.01 -0.06 -0.04 1.46 1.30 1u7hA1 LYS 205 HD2 -0.09 0.00 -0.22 -0.04 1.69 1.33 1u7hA1 LYS 205 HD3 -0.07 0.04 -0.11 -0.04 1.68 1.50 1u7hA1 LYS 205 HE2 -0.06 0.04 -0.10 -0.04 2.99 2.83 1u7hA1 LYS 205 HE3 -0.06 0.03 -0.06 -0.04 2.99 2.86 1u7hA1 ALA 206 H -0.09 0.53 0.32 -0.55 8.40 8.61 1u7hA1 ALA 206 HA -0.19 0.17 0.47 -0.75 4.34 4.04 1u7hA1 ALA 206 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.28 1u7hA1 TYR 207 H 0.02 0.13 0.14 -0.55 8.29 8.03 1u7hA1 TYR 207 HA -0.03 -0.04 0.61 -0.75 4.56 4.34 1u7hA1 TYR 207 HB2 -0.03 -0.03 0.18 -0.04 3.06 3.14 1u7hA1 TYR 207 HB3 -0.05 0.01 -0.04 -0.04 2.98 2.86 1u7hA1 TYR 207 HD2 -0.04 -0.01 -0.01 -0.04 7.15 7.05 1u7hA1 TYR 207 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1u7hA1 ALA 208 H 0.06 0.54 0.22 -0.55 8.40 8.67 1u7hA1 ALA 208 HA 0.05 0.16 0.88 -0.75 4.34 4.67 1u7hA1 ALA 208 HB3 0.03 0.02 -0.00 -0.04 1.41 1.41 1u7hA1 THR 209 H 0.04 0.18 -0.08 -0.55 8.28 7.87 1u7hA1 THR 209 HA 0.05 0.21 0.58 -0.75 4.39 4.48 1u7hA1 THR 209 HB 0.13 0.01 -0.03 -0.04 4.32 4.39 1u7hA1 THR 209 HG23 0.05 0.00 -0.21 -0.04 1.22 1.02 1u7hA1 ILE 210 H 0.04 0.37 -0.25 -0.55 8.25 7.85 1u7hA1 ILE 210 HA 0.04 -0.05 0.36 -0.75 4.18 3.78 1u7hA1 ILE 210 HB 0.03 0.12 0.11 -0.04 1.89 2.11 1u7hA1 ILE 210 HG12 0.03 0.06 0.05 -0.04 1.49 1.59 1u7hA1 ILE 210 HG13 0.03 -0.07 0.01 -0.04 1.21 1.14 1u7hA1 ILE 210 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 1u7hA1 ILE 210 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 1u7hA1 ILE 211 H 0.03 0.36 -0.02 -0.55 8.25 8.07 1u7hA1 ILE 211 HA 0.01 0.18 0.86 -0.75 4.18 4.48 1u7hA1 ILE 211 HB 0.02 -0.12 0.05 -0.04 1.89 1.80 1u7hA1 ILE 211 HG12 0.02 -0.14 -0.20 -0.04 1.49 1.12 1u7hA1 ILE 211 HG13 0.00 0.06 -0.13 -0.04 1.21 1.10 1u7hA1 ILE 211 HG23 0.00 0.05 -0.17 -0.04 0.93 0.77 1u7hA1 ILE 211 HD13 0.01 0.06 -0.23 -0.04 0.88 0.68 1u7hA1 THR 212 H -0.01 0.23 0.10 -0.55 8.28 8.05 1u7hA1 THR 212 HA -0.00 0.08 0.86 -0.75 4.39 4.57 1u7hA1 THR 212 HB -0.11 -0.04 0.06 -0.04 4.32 4.20 1u7hA1 THR 212 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 1u7hA1 PRO 213 HA -0.03 0.18 0.35 -0.51 4.44 4.43 1u7hA1 PRO 213 HB2 -0.07 0.10 -0.10 -0.04 2.28 2.18 1u7hA1 PRO 213 HB3 -0.06 0.04 -0.16 -0.04 2.02 1.80 1u7hA1 PRO 213 HG2 -0.18 0.02 0.02 -0.04 2.03 1.84 1u7hA1 PRO 213 HG3 -0.28 -0.00 -0.01 -0.04 2.03 1.70 1u7hA1 PRO 213 HD2 -0.36 0.06 0.20 -0.04 3.68 3.53 1u7hA1 PRO 213 HD3 -0.27 -0.00 0.10 -0.04 3.65 3.43 1u7hA1 ASP 214 H -0.08 -0.06 -0.36 -0.55 8.40 7.36 1u7hA1 ASP 214 HA -0.03 0.14 0.23 -0.75 4.63 4.21 1u7hA1 ASP 214 HB2 -0.03 0.03 0.07 -0.04 2.71 2.73 1u7hA1 ASP 214 HB3 -0.05 -0.05 0.02 -0.04 2.70 2.58 1u7hA1 LEU 216 HA 0.00 -0.09 0.27 -0.75 4.35 3.78 1u7hA1 LEU 216 HB2 -0.00 0.08 0.04 -0.04 1.64 1.71 1u7hA1 LEU 216 HB3 0.01 0.02 -0.09 -0.04 1.64 1.55 1u7hA1 LEU 216 HG -0.00 -0.07 0.03 -0.04 1.64 1.55 1u7hA1 LEU 216 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 1u7hA1 LEU 216 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1u7hA1 GLU 217 H 0.01 0.25 0.14 -0.55 8.60 8.45 1u7hA1 GLU 217 HA 0.00 0.12 0.83 -0.75 4.29 4.49 1u7hA1 GLU 217 HB2 0.01 0.06 0.08 -0.04 2.09 2.19 1u7hA1 GLU 217 HB3 0.01 0.05 0.06 -0.04 1.99 2.06 1u7hA1 GLU 217 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.33 1u7hA1 GLU 217 HG3 -0.00 0.02 -0.27 -0.04 2.34 2.05 1u7hA1 PRO 218 HA 0.02 0.11 0.45 -0.51 4.44 4.51 1u7hA1 PRO 218 HB2 0.01 -0.04 0.10 -0.04 2.28 2.31 1u7hA1 PRO 218 HB3 0.01 0.01 0.17 -0.04 2.02 2.17 1u7hA1 PRO 218 HG2 0.01 -0.05 0.09 -0.04 2.03 2.04 1u7hA1 PRO 218 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1u7hA1 PRO 218 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 1u7hA1 PRO 218 HD3 0.01 0.16 0.20 -0.04 3.65 3.97 1u7hA1 GLY 219 H 0.03 0.34 -0.22 -0.55 8.43 8.04 1u7hA1 GLY 219 HA2 0.04 0.15 0.26 -0.51 4.01 3.94 1u7hA1 GLY 219 HA3 0.03 0.05 0.55 -0.51 4.01 4.12 1u7hA1 HIS 221 HA 0.06 -0.07 0.33 -0.75 4.63 4.20 1u7hA1 HIS 221 HB2 0.03 0.02 0.08 -0.04 3.26 3.35 1u7hA1 HIS 221 HB3 0.03 0.03 0.28 -0.04 3.20 3.50 1u7hA1 HIS 221 HD2 0.10 -0.01 -0.17 -0.04 6.97 6.84 1u7hA1 HIS 221 HE1 0.09 -0.07 -0.29 -0.04 7.75 7.43 1u7hA1 LEU 222 H -0.24 0.70 0.38 -0.55 8.37 8.66 1u7hA1 LEU 222 HA -0.16 0.24 1.14 -0.75 4.35 4.82 1u7hA1 LEU 222 HB2 -0.05 -0.00 0.22 -0.04 1.64 1.77 1u7hA1 LEU 222 HB3 -0.05 -0.15 -0.01 -0.04 1.64 1.39 1u7hA1 LEU 222 HG -0.03 0.01 -0.01 -0.04 1.64 1.56 1u7hA1 LEU 222 HD13 -0.01 0.05 -0.23 -0.04 0.93 0.69 1u7hA1 LEU 222 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.71 1u7hA1 ASN 223 H -0.12 0.83 0.27 -0.55 8.53 8.96 1u7hA1 ASN 223 HA 0.16 0.09 0.70 -0.75 4.76 4.94 1u7hA1 ASN 223 HB2 0.18 0.10 -0.01 -0.04 2.88 3.10 1u7hA1 ASN 223 HB3 0.01 -0.02 0.24 -0.04 2.79 2.97 1u7hA1 ASN 223 HD21 0.35 -0.03 -0.06 -0.04 7.03 7.25 1u7hA1 ASN 223 HD22 0.16 -0.00 -0.02 -0.04 7.74 7.84 1u7hA1 ALA 224 H 0.01 0.49 0.09 -0.55 8.40 8.44 1u7hA1 ALA 224 HA -0.00 -0.05 0.76 -0.75 4.34 4.30 1u7hA1 ALA 224 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 1u7hA1 VAL 225 H 0.02 0.44 0.42 -0.55 8.24 8.57 1u7hA1 VAL 225 HA -0.03 0.28 0.88 -0.75 4.13 4.51 1u7hA1 VAL 225 HB 0.05 0.06 0.10 -0.04 2.12 2.29 1u7hA1 VAL 225 HG13 0.06 -0.03 -0.16 -0.04 0.97 0.80 1u7hA1 VAL 225 HG23 0.11 0.01 -0.20 -0.04 0.95 0.83 1u7hA1 GLY 226 H 0.01 0.26 0.19 -0.55 8.43 8.34 1u7hA1 GLY 226 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 1u7hA1 GLY 226 HA3 0.01 -0.13 0.26 -0.51 4.01 3.65 1u7hA1 GLY 227 H -0.01 -0.09 -0.13 -0.55 8.43 7.66 1u7hA1 GLY 227 HA2 -0.02 0.03 0.42 -0.51 4.01 3.94 1u7hA1 GLY 227 HA3 -0.01 -0.10 0.29 -0.51 4.01 3.68 1u7hA1 ASP 228 H -0.02 0.04 0.24 -0.55 8.40 8.12 1u7hA1 ASP 228 HA 0.00 0.06 0.51 -0.75 4.63 4.45 1u7hA1 ASP 228 HB2 0.02 0.02 0.24 -0.04 2.71 2.94 1u7hA1 ASP 228 HB3 0.01 0.23 -0.14 -0.04 2.70 2.75 1u7hA1 CYS 229 H -0.02 0.39 0.30 -0.55 8.50 8.62 1u7hA1 CYS 229 HA 0.04 0.09 0.65 -0.75 4.58 4.61 1u7hA1 CYS 229 HB2 0.03 0.09 -0.20 -0.04 2.97 2.85 1u7hA1 CYS 229 HB3 -0.01 -0.11 -0.09 -0.04 2.97 2.72 1u7hA1 PRO 230 HA -0.03 0.13 0.58 -0.51 4.44 4.60 1u7hA1 PRO 230 HB2 -0.09 -0.02 0.04 -0.04 2.28 2.16 1u7hA1 PRO 230 HB3 -0.02 0.21 0.15 -0.04 2.02 2.32 1u7hA1 PRO 230 HG2 -0.27 -0.01 0.10 -0.04 2.03 1.80 1u7hA1 PRO 230 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 1u7hA1 PRO 230 HD2 0.13 0.05 0.21 -0.04 3.68 4.02 1u7hA1 PRO 230 HD3 0.05 0.13 0.04 -0.04 3.65 3.84 1u7hA1 GLY 231 H -0.10 0.18 0.14 -0.55 8.43 8.10 1u7hA1 GLY 231 HA2 -1.17 -0.03 0.27 -0.51 4.01 2.56 1u7hA1 GLY 231 HA3 -0.41 0.11 0.45 -0.51 4.01 3.65 1u7hA1 LYS 232 H -0.19 0.53 -0.27 -0.55 8.42 7.94 1u7hA1 LYS 232 HA -0.20 0.25 0.85 -0.75 4.32 4.47 1u7hA1 LYS 232 HB2 -0.12 0.03 -0.20 -0.04 1.87 1.53 1u7hA1 LYS 232 HB3 -0.08 -0.03 0.18 -0.04 1.79 1.82 1u7hA1 LYS 232 HG2 -0.04 -0.11 0.01 -0.04 1.46 1.28 1u7hA1 LYS 232 HG3 -0.07 0.22 0.16 -0.04 1.46 1.73 1u7hA1 LYS 232 HD2 -0.06 -0.05 -0.07 -0.04 1.69 1.47 1u7hA1 LYS 232 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.54 1u7hA1 LYS 232 HE2 -0.02 -0.15 -0.20 -0.04 2.99 2.58 1u7hA1 LYS 232 HE3 -0.02 -0.06 -0.13 -0.04 2.99 2.74 1u7hA1 THR 233 H -0.07 0.37 0.24 -0.55 8.28 8.27 1u7hA1 THR 233 HA -0.00 0.16 0.94 -0.75 4.39 4.73 1u7hA1 THR 233 HB 0.04 -0.08 0.13 -0.04 4.32 4.37 1u7hA1 THR 233 HG23 0.07 0.01 -0.26 -0.04 1.22 1.00 1u7hA1 GLU 234 H 0.01 0.03 0.25 -0.55 8.60 8.34 1u7hA1 GLU 234 HA 0.02 0.17 0.97 -0.75 4.29 4.70 1u7hA1 GLU 234 HB2 0.01 0.04 0.06 -0.04 2.09 2.15 1u7hA1 GLU 234 HB3 0.02 -0.05 0.05 -0.04 1.99 1.97 1u7hA1 GLU 234 HG2 0.01 0.06 -0.13 -0.04 2.34 2.24 1u7hA1 GLU 234 HG3 0.00 0.01 -0.24 -0.04 2.34 2.07 1u7hA1 LEU 235 H 0.01 -0.03 0.20 -0.55 8.37 8.00 1u7hA1 LEU 235 HA 0.04 0.15 1.05 -0.75 4.35 4.84 1u7hA1 LEU 235 HB2 0.00 -0.01 -0.00 -0.04 1.64 1.58 1u7hA1 LEU 235 HB3 0.02 0.12 -0.00 -0.04 1.64 1.74 1u7hA1 LEU 235 HG 0.00 -0.15 -0.00 -0.04 1.64 1.44 1u7hA1 LEU 235 HD13 0.00 0.03 -0.09 -0.04 0.93 0.83 1u7hA1 LEU 235 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 1u7hA1 HIS 236 H 0.12 0.60 0.29 -0.55 8.41 8.88 1u7hA1 HIS 236 HA -0.02 0.07 0.47 -0.75 4.63 4.40 1u7hA1 HIS 236 HB2 -0.01 0.13 0.21 -0.04 3.26 3.54 1u7hA1 HIS 236 HB3 -0.02 -0.05 0.19 -0.04 3.20 3.28 1u7hA1 HIS 236 HD2 -0.02 0.04 0.02 -0.04 6.97 6.97 1u7hA1 HIS 236 HE1 -0.03 0.07 0.02 -0.04 7.75 7.76 1u7hA1 ALA 237 H -0.40 0.18 0.17 -0.55 8.40 7.80 1u7hA1 ALA 237 HA -0.10 0.12 0.31 -0.75 4.34 3.92 1u7hA1 ALA 237 HB3 -0.16 0.04 0.07 -0.04 1.41 1.31 1u7hA1 ASP 238 H 0.60 0.06 -0.29 -0.55 8.40 8.22 1u7hA1 ASP 238 HA 0.05 0.11 0.44 -0.75 4.63 4.47 1u7hA1 ASP 238 HB2 0.02 -0.04 0.01 -0.04 2.71 2.67 1u7hA1 ASP 238 HB3 0.01 0.08 0.04 -0.04 2.70 2.79 1u7hA1 VAL 239 H 0.10 0.45 -0.45 -0.55 8.24 7.80 1u7hA1 VAL 239 HA 0.02 0.14 0.38 -0.75 4.13 3.92 1u7hA1 VAL 239 HB 0.04 0.10 -0.01 -0.04 2.12 2.21 1u7hA1 VAL 239 HG13 0.02 0.01 -0.24 -0.04 0.97 0.73 1u7hA1 VAL 239 HG23 0.03 -0.01 -0.27 -0.04 0.95 0.66 1u7hA1 LEU 240 H -0.01 0.22 -0.27 -0.55 8.37 7.76 1u7hA1 LEU 240 HA 0.04 0.07 0.27 -0.75 4.35 3.98 1u7hA1 LEU 240 HB2 -0.22 0.20 0.05 -0.04 1.64 1.62 1u7hA1 LEU 240 HB3 -0.21 0.01 -0.08 -0.04 1.64 1.32 1u7hA1 LEU 240 HG -0.05 -0.01 -0.10 -0.04 1.64 1.44 1u7hA1 LEU 240 HD13 -0.15 -0.03 -0.23 -0.04 0.93 0.47 1u7hA1 LEU 240 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.69 1u7hA1 ARG 241 H 0.00 0.16 -0.27 -0.55 8.46 7.80 1u7hA1 ARG 241 HA 0.27 0.08 0.40 -0.75 4.34 4.33 1u7hA1 ARG 241 HB2 0.04 0.06 0.06 -0.04 1.90 2.03 1u7hA1 ARG 241 HB3 0.08 -0.02 0.05 -0.04 1.80 1.87 1u7hA1 ARG 241 HG2 0.05 0.01 0.01 -0.04 1.67 1.70 1u7hA1 ARG 241 HG3 -0.04 0.10 -0.02 -0.04 1.67 1.67 1u7hA1 ARG 241 HD2 0.02 -0.07 -0.04 -0.04 3.22 3.10 1u7hA1 ARG 241 HD3 0.05 0.01 -0.00 -0.04 3.22 3.24 1u7hA1 ASN 242 H 0.06 0.24 -0.72 -0.55 8.53 7.57 1u7hA1 ASN 242 HA 0.05 0.10 0.73 -0.75 4.76 4.89 1u7hA1 ASN 242 HB2 0.03 0.11 0.08 -0.04 2.88 3.07 1u7hA1 ASN 242 HB3 0.03 -0.03 0.17 -0.04 2.79 2.92 1u7hA1 ASN 242 HD21 0.01 -0.14 -0.05 -0.04 7.03 6.81 1u7hA1 ASN 242 HD22 0.01 0.31 0.06 -0.04 7.74 8.09 1u7hA1 ALA 243 H 0.12 0.44 -0.40 -0.55 8.40 8.01 1u7hA1 ALA 243 HA 0.07 0.08 0.78 -0.75 4.34 4.51 1u7hA1 ALA 243 HB3 0.09 0.00 -0.26 -0.04 1.41 1.21 1u7hA1 ARG 244 H 0.09 0.55 0.35 -0.55 8.46 8.90 1u7hA1 ARG 244 HA -0.12 0.10 0.72 -0.75 4.34 4.28 1u7hA1 ARG 244 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 1u7hA1 ARG 244 HB3 0.15 -0.02 0.18 -0.04 1.80 2.07 1u7hA1 ARG 244 HG2 -0.76 -0.01 -0.16 -0.04 1.67 0.70 1u7hA1 ARG 244 HG3 -0.26 -0.02 0.01 -0.04 1.67 1.36 1u7hA1 ARG 244 HD2 0.00 -0.10 -0.02 -0.04 3.22 3.06 1u7hA1 ARG 244 HD3 0.21 0.04 -0.00 -0.04 3.22 3.43 1u7hA1 VAL 245 H -0.18 0.26 0.18 -0.55 8.24 7.94 1u7hA1 VAL 245 HA 0.08 0.23 1.05 -0.75 4.13 4.73 1u7hA1 VAL 245 HB 0.13 0.07 0.14 -0.04 2.12 2.42 1u7hA1 VAL 245 HG13 0.11 -0.04 -0.12 -0.04 0.97 0.89 1u7hA1 VAL 245 HG23 0.21 0.03 -0.15 -0.04 0.95 1.00 1u7hA1 PHE 246 H 0.36 0.77 0.47 -0.55 8.34 9.39 1u7hA1 PHE 246 HA 0.08 0.24 1.07 -0.75 4.62 5.26 1u7hA1 PHE 246 HB2 0.27 -0.04 0.11 -0.04 3.15 3.46 1u7hA1 PHE 246 HB3 0.12 -0.02 0.03 -0.04 3.06 3.15 1u7hA1 PHE 246 HD2 0.07 0.02 -0.13 -0.04 7.28 7.19 1u7hA1 PHE 246 HE2 0.02 0.14 -0.02 -0.04 7.38 7.48 1u7hA1 PHE 246 HZ -0.00 0.27 -0.17 -0.04 7.32 7.38 1u7hA1 VAL 247 H 0.19 0.63 0.39 -0.55 8.24 8.91 1u7hA1 VAL 247 HA 0.21 0.28 0.98 -0.75 4.13 4.84 1u7hA1 VAL 247 HB 0.08 -0.16 -0.08 -0.04 2.12 1.92 1u7hA1 VAL 247 HG13 0.06 0.04 -0.26 -0.04 0.97 0.77 1u7hA1 VAL 247 HG23 0.05 0.04 -0.27 -0.04 0.95 0.72 1u7hA1 GLU 248 H 0.17 0.15 0.05 -0.55 8.60 8.44 1u7hA1 GLU 248 HA 0.34 0.15 0.66 -0.75 4.29 4.68 1u7hA1 GLU 248 HB2 0.22 -0.07 0.19 -0.04 2.09 2.39 1u7hA1 GLU 248 HB3 0.39 0.00 0.08 -0.04 1.99 2.42 1u7hA1 GLU 248 HG2 0.61 0.09 -0.02 -0.04 2.34 2.98 1u7hA1 GLU 248 HG3 0.47 0.07 -0.08 -0.04 2.34 2.76 1u7hA1 TYR 249 H 0.06 0.15 0.08 -0.55 8.29 8.04 1u7hA1 TYR 249 HA 0.16 0.22 0.82 -0.75 4.56 5.00 1u7hA1 TYR 249 HB2 -1.74 0.02 0.06 -0.04 3.06 1.35 1u7hA1 TYR 249 HB3 -0.55 -0.04 0.22 -0.04 2.98 2.57 1u7hA1 TYR 249 HD2 0.13 0.01 0.00 -0.04 7.15 7.25 1u7hA1 TYR 249 HE2 0.07 0.02 -0.14 -0.04 6.85 6.76 1u7hA1 GLU 250 H -0.01 0.28 0.01 -0.55 8.60 8.33 1u7hA1 GLU 250 HA -0.04 -0.01 0.20 -0.75 4.29 3.68 1u7hA1 GLU 250 HB2 -0.01 0.02 0.03 -0.04 2.09 2.08 1u7hA1 GLU 250 HB3 -0.10 0.05 0.06 -0.04 1.99 1.96 1u7hA1 GLU 250 HG2 -0.02 -0.04 -0.06 -0.04 2.34 2.18 1u7hA1 GLU 250 HG3 -0.02 0.06 -0.07 -0.04 2.34 2.27 1u7hA1 PRO 251 HA -0.12 0.14 0.42 -0.51 4.44 4.37 1u7hA1 PRO 251 HB2 -0.33 -0.03 -0.00 -0.04 2.28 1.89 1u7hA1 PRO 251 HB3 -0.11 0.08 0.06 -0.04 2.02 2.01 1u7hA1 PRO 251 HG2 -0.47 0.08 0.01 -0.04 2.03 1.60 1u7hA1 PRO 251 HG3 -0.21 0.09 0.03 -0.04 2.03 1.89 1u7hA1 PRO 251 HD2 -1.89 0.01 -0.19 -0.04 3.68 1.57 1u7hA1 PRO 251 HD3 -0.45 0.08 0.06 -0.04 3.65 3.30 1u7hA1 GLN 252 H -0.19 0.22 -0.20 -0.55 8.47 7.76 1u7hA1 GLN 252 HA 0.07 0.14 0.56 -0.75 4.36 4.38 1u7hA1 GLN 252 HB2 0.34 -0.07 0.16 -0.04 2.15 2.55 1u7hA1 GLN 252 HB3 0.20 0.05 0.19 -0.04 2.02 2.42 1u7hA1 GLN 252 HG2 0.13 0.02 -0.12 -0.04 2.40 2.40 1u7hA1 GLN 252 HG3 0.15 0.05 0.12 -0.04 2.39 2.67 1u7hA1 GLN 252 HE21 0.24 0.15 0.11 -0.04 6.97 7.43 1u7hA1 GLN 252 HE22 0.16 0.01 -0.04 -0.04 7.69 7.78 1u7hA1 THR 253 H 0.00 0.45 -0.02 -0.55 8.28 8.17 1u7hA1 THR 253 HA 0.04 0.01 0.37 -0.75 4.39 4.06 1u7hA1 THR 253 HB 0.02 0.09 -0.06 -0.04 4.32 4.32 1u7hA1 THR 253 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1u7hA1 ARG 254 H -0.01 0.54 -0.30 -0.55 8.46 8.14 1u7hA1 ARG 254 HA 0.01 0.03 0.20 -0.75 4.34 3.82 1u7hA1 ARG 254 HB2 -0.01 0.10 0.03 -0.04 1.90 1.97 1u7hA1 ARG 254 HB3 0.00 0.01 -0.03 -0.04 1.80 1.74 1u7hA1 ARG 254 HG2 -0.01 0.06 -0.00 -0.04 1.67 1.67 1u7hA1 ARG 254 HG3 -0.01 -0.06 -0.05 -0.04 1.67 1.50 1u7hA1 ARG 254 HD2 0.02 0.03 -0.01 -0.04 3.22 3.23 1u7hA1 ARG 254 HD3 0.03 -0.05 -0.09 -0.04 3.22 3.07 1u7hA1 ILE 255 H 0.02 0.21 -0.60 -0.55 8.25 7.33 1u7hA1 ILE 255 HA 0.02 0.15 0.72 -0.75 4.18 4.32 1u7hA1 ILE 255 HB 0.04 0.12 0.17 -0.04 1.89 2.17 1u7hA1 ILE 255 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.43 1u7hA1 ILE 255 HG13 0.02 0.05 -0.01 -0.04 1.21 1.23 1u7hA1 ILE 255 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.84 1u7hA1 ILE 255 HD13 0.04 -0.03 0.05 -0.04 0.88 0.89 1u7hA1 GLU 256 H 0.03 0.31 0.07 -0.55 8.60 8.47 1u7hA1 GLU 256 HA 0.02 0.14 0.59 -0.75 4.29 4.29 1u7hA1 GLU 256 HB2 0.04 -0.04 -0.23 -0.04 2.09 1.82 1u7hA1 GLU 256 HB3 0.03 0.03 -0.43 -0.04 1.99 1.58 1u7hA1 GLU 256 HG2 0.06 -0.03 -0.10 -0.04 2.34 2.23 1u7hA1 GLU 256 HG3 0.06 0.17 0.05 -0.04 2.34 2.58 1u7hA1 GLY 257 H 0.01 0.52 0.00 -0.55 8.43 8.42 1u7hA1 GLY 257 HA2 -0.01 0.20 0.33 -0.51 4.01 4.02 1u7hA1 GLY 257 HA3 -0.00 -0.03 0.27 -0.51 4.01 3.73 1u7hA1 GLU 258 H -0.02 0.18 0.08 -0.55 8.60 8.29 1u7hA1 GLU 258 HA -0.01 0.06 0.41 -0.75 4.29 4.00 1u7hA1 GLU 258 HB2 -0.02 0.03 0.05 -0.04 2.09 2.12 1u7hA1 GLU 258 HB3 -0.03 0.03 0.02 -0.04 1.99 1.97 1u7hA1 GLU 258 HG2 -0.02 0.11 0.11 -0.04 2.34 2.49 1u7hA1 GLU 258 HG3 -0.01 0.06 0.05 -0.04 2.34 2.40 1u7hA1 ILE 259 H -0.02 0.06 -0.37 -0.55 8.25 7.38 1u7hA1 ILE 259 HA -0.14 0.07 0.29 -0.75 4.18 3.64 1u7hA1 ILE 259 HB 0.01 0.11 -0.02 -0.04 1.89 1.95 1u7hA1 ILE 259 HG12 0.01 -0.15 -0.21 -0.04 1.49 1.10 1u7hA1 ILE 259 HG13 0.01 0.18 -0.40 -0.04 1.21 0.96 1u7hA1 ILE 259 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1u7hA1 ILE 259 HD13 0.05 -0.02 -0.29 -0.04 0.88 0.58 1u7hA1 GLN 260 H -0.01 0.47 -0.79 -0.55 8.47 7.59 1u7hA1 GLN 260 HA -0.00 0.26 0.41 -0.75 4.36 4.28 1u7hA1 GLN 260 HB2 0.03 -0.06 0.05 -0.04 2.15 2.13 1u7hA1 GLN 260 HB3 0.01 0.04 -0.28 -0.04 2.02 1.75 1u7hA1 GLN 260 HG2 0.03 0.14 -0.10 -0.04 2.40 2.44 1u7hA1 GLN 260 HG3 0.08 -0.10 -0.35 -0.04 2.39 1.99 1u7hA1 GLN 260 HE21 -0.02 0.16 -0.11 -0.04 6.97 6.96 1u7hA1 GLN 260 HE22 0.01 0.31 -0.47 -0.04 7.69 7.50 1u7hA1 GLN 261 H -0.06 0.34 -0.41 -0.55 8.47 7.79 1u7hA1 GLN 261 HA -0.08 0.09 0.57 -0.75 4.36 4.19 1u7hA1 GLN 261 HB2 -0.12 0.02 -0.00 -0.04 2.15 2.00 1u7hA1 GLN 261 HB3 -0.14 -0.11 0.13 -0.04 2.02 1.86 1u7hA1 GLN 261 HG2 -0.01 -0.06 -0.05 -0.04 2.40 2.24 1u7hA1 GLN 261 HG3 -0.01 0.16 0.05 -0.04 2.39 2.54 1u7hA1 GLN 261 HE21 -0.03 0.36 0.06 -0.04 6.97 7.31 1u7hA1 GLN 261 HE22 -0.03 0.22 0.14 -0.04 7.69 7.98 1u7hA1 LEU 262 H -0.11 0.50 -0.43 -0.55 8.37 7.79 1u7hA1 LEU 262 HA -0.14 0.12 0.89 -0.75 4.35 4.47 1u7hA1 LEU 262 HB2 -0.31 0.12 0.03 -0.04 1.64 1.44 1u7hA1 LEU 262 HB3 -0.37 0.00 0.08 -0.04 1.64 1.31 1u7hA1 LEU 262 HG -0.34 -0.12 -0.24 -0.04 1.64 0.90 1u7hA1 LEU 262 HD13 -1.55 -0.02 -0.11 -0.04 0.93 -0.79 1u7hA1 LEU 262 HD23 -0.34 0.03 -0.04 -0.04 0.89 0.50 1u7hA1 PRO 263 HA 0.01 0.05 0.43 -0.51 4.44 4.42 1u7hA1 PRO 263 HB2 0.10 -0.05 0.04 -0.04 2.28 2.33 1u7hA1 PRO 263 HB3 0.04 0.00 0.11 -0.04 2.02 2.13 1u7hA1 PRO 263 HG2 0.06 0.05 0.07 -0.04 2.03 2.17 1u7hA1 PRO 263 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1u7hA1 PRO 263 HD2 0.05 0.11 0.18 -0.04 3.68 3.98 1u7hA1 PRO 263 HD3 -0.05 0.16 0.21 -0.04 3.65 3.93 1u7hA1 ALA 264 H 0.02 0.11 0.18 -0.55 8.40 8.17 1u7hA1 ALA 264 HA 0.03 0.19 0.40 -0.75 4.34 4.21 1u7hA1 ALA 264 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 1u7hA1 ASP 265 H 0.05 -0.06 -0.42 -0.55 8.40 7.41 1u7hA1 ASP 265 HA 0.02 0.17 0.57 -0.75 4.63 4.64 1u7hA1 ASP 265 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 1u7hA1 ASP 265 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.63 1u7hA1 PHE 266 H 0.18 0.44 -0.43 -0.55 8.34 7.97 1u7hA1 PHE 266 HA -0.02 0.00 0.35 -0.75 4.62 4.19 1u7hA1 PHE 266 HB2 -0.02 -0.10 0.06 -0.04 3.15 3.06 1u7hA1 PHE 266 HB3 -0.02 0.06 -0.02 -0.04 3.06 3.04 1u7hA1 PHE 266 HD2 -0.03 -0.09 -0.15 -0.04 7.28 6.98 1u7hA1 PHE 266 HE2 -0.03 -0.07 -0.04 -0.04 7.38 7.20 1u7hA1 PHE 266 HZ -0.02 0.31 -0.09 -0.04 7.32 7.48 1u7hA1 PRO 267 HA -0.18 0.01 0.52 -0.51 4.44 4.29 1u7hA1 PRO 267 HB2 -0.27 0.02 0.02 -0.04 2.28 2.01 1u7hA1 PRO 267 HB3 -0.21 -0.00 0.14 -0.04 2.02 1.91 1u7hA1 PRO 267 HG2 -0.70 0.05 0.17 -0.04 2.03 1.50 1u7hA1 PRO 267 HG3 -0.33 -0.00 0.11 -0.04 2.03 1.77 1u7hA1 PRO 267 HD2 -0.86 0.02 0.22 -0.04 3.68 3.03 1u7hA1 PRO 267 HD3 -0.27 0.15 0.23 -0.04 3.65 3.72 1u7hA1 VAL 268 H -0.12 0.18 0.25 -0.55 8.24 8.00 1u7hA1 VAL 268 HA -0.15 0.26 0.87 -0.75 4.13 4.36 1u7hA1 VAL 268 HB -0.01 -0.07 -0.04 -0.04 2.12 1.97 1u7hA1 VAL 268 HG13 0.14 0.05 -0.28 -0.04 0.97 0.83 1u7hA1 VAL 268 HG23 -0.01 -0.03 -0.15 -0.04 0.95 0.71 1u7hA1 VAL 269 H -0.21 0.68 0.43 -0.55 8.24 8.59 1u7hA1 VAL 269 HA -0.14 0.14 0.99 -0.75 4.13 4.37 1u7hA1 VAL 269 HB -0.52 -0.02 0.02 -0.04 2.12 1.55 1u7hA1 VAL 269 HG13 0.03 0.05 -0.15 -0.04 0.97 0.86 1u7hA1 VAL 269 HG23 -0.36 0.04 -0.15 -0.04 0.95 0.43 1u7hA1 ASP 270 H -0.13 0.18 0.14 -0.55 8.40 8.05 1u7hA1 ASP 270 HA -0.02 0.12 0.66 -0.75 4.63 4.64 1u7hA1 ASP 270 HB2 -0.48 -0.03 0.19 -0.04 2.71 2.35 1u7hA1 ASP 270 HB3 -0.22 -0.01 0.11 -0.04 2.70 2.54 1u7hA1 LEU 271 H 0.08 0.72 0.43 -0.55 8.37 9.06 1u7hA1 LEU 271 HA 0.04 0.10 0.36 -0.75 4.35 4.10 1u7hA1 LEU 271 HB2 0.17 0.05 0.09 -0.04 1.64 1.92 1u7hA1 LEU 271 HB3 0.23 -0.07 0.18 -0.04 1.64 1.94 1u7hA1 LEU 271 HG -0.03 -0.03 -0.18 -0.04 1.64 1.35 1u7hA1 LEU 271 HD13 -0.23 0.01 0.03 -0.04 0.93 0.69 1u7hA1 LEU 271 HD23 -0.28 0.01 -0.04 -0.04 0.89 0.54 1u7hA1 TRP 272 H -0.06 0.12 -0.07 -0.55 7.97 7.41 1u7hA1 TRP 272 HA 0.08 0.10 0.33 -0.75 4.62 4.38 1u7hA1 TRP 272 HB2 -0.09 0.37 0.13 -0.04 3.23 3.60 1u7hA1 TRP 272 HB3 -0.90 -0.07 0.15 -0.04 3.23 2.37 1u7hA1 TRP 272 HD1 -1.46 0.01 0.07 -0.04 7.22 5.79 1u7hA1 TRP 272 HE1 -0.32 -0.02 0.02 -0.04 10.20 9.84 1u7hA1 TRP 272 HE3 0.05 0.11 -0.09 -0.04 7.59 7.62 1u7hA1 TRP 272 HZ2 0.07 -0.00 -0.01 -0.04 7.44 7.46 1u7hA1 TRP 272 HZ3 0.08 0.07 0.01 -0.04 7.13 7.25 1u7hA1 TRP 272 HH2 0.08 0.02 -0.00 -0.04 7.19 7.24 1u7hA1 ARG 273 H -0.99 0.17 -0.34 -0.55 8.46 6.75 1u7hA1 ARG 273 HA -0.90 0.08 0.47 -0.75 4.34 3.23 1u7hA1 ARG 273 HB2 -0.57 0.16 0.08 -0.04 1.90 1.53 1u7hA1 ARG 273 HB3 -0.57 -0.02 0.00 -0.04 1.80 1.17 1u7hA1 ARG 273 HG2 -2.38 0.03 -0.00 -0.04 1.67 -0.72 1u7hA1 ARG 273 HG3 -2.08 -0.10 0.04 -0.04 1.67 -0.51 1u7hA1 ARG 273 HD2 -0.34 -0.02 0.03 -0.04 3.22 2.84 1u7hA1 ARG 273 HD3 -0.40 -0.03 0.05 -0.04 3.22 2.80 1u7hA1 VAL 274 H -0.20 0.33 -0.21 -0.55 8.24 7.60 1u7hA1 VAL 274 HA -0.09 0.30 0.45 -0.75 4.13 4.03 1u7hA1 VAL 274 HB -0.10 0.10 0.14 -0.04 2.12 2.23 1u7hA1 VAL 274 HG13 -0.13 -0.00 -0.16 -0.04 0.97 0.63 1u7hA1 VAL 274 HG23 0.07 0.04 -0.21 -0.04 0.95 0.81 1u7hA1 LEU 275 H -0.05 0.47 -0.06 -0.55 8.37 8.17 1u7hA1 LEU 275 HA -0.04 0.07 0.39 -0.75 4.35 4.01 1u7hA1 LEU 275 HB2 0.13 0.08 0.08 -0.04 1.64 1.88 1u7hA1 LEU 275 HB3 0.06 -0.01 0.02 -0.04 1.64 1.66 1u7hA1 LEU 275 HG -0.04 0.13 0.04 -0.04 1.64 1.72 1u7hA1 LEU 275 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 1u7hA1 LEU 275 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.72 1u7hA1 ARG 276 H -0.04 0.24 -0.39 -0.55 8.46 7.72 1u7hA1 ARG 276 HA 0.07 0.08 0.57 -0.75 4.34 4.31 1u7hA1 ARG 276 HB2 -0.10 -0.05 0.12 -0.04 1.90 1.84 1u7hA1 ARG 276 HB3 0.05 -0.05 0.09 -0.04 1.80 1.85 1u7hA1 ARG 276 HG2 0.27 -0.02 0.04 -0.04 1.67 1.92 1u7hA1 ARG 276 HG3 0.45 -0.02 0.04 -0.04 1.67 2.09 1u7hA1 ARG 276 HD2 0.46 0.16 0.15 -0.04 3.22 3.96 1u7hA1 ARG 276 HD3 0.28 -0.08 0.07 -0.04 3.22 3.44 1u7hA1 GLY 277 H -0.07 0.36 -0.44 -0.55 8.43 7.74 1u7hA1 GLY 277 HA2 -0.05 0.10 0.31 -0.51 4.01 3.86 1u7hA1 GLY 277 HA3 -0.03 0.04 0.47 -0.51 4.01 3.99 1u7hA1 GLU 278 H -0.14 0.50 0.05 -0.55 8.60 8.47 1u7hA1 GLU 278 HA -0.07 0.10 0.59 -0.75 4.29 4.15 1u7hA1 GLU 278 HB2 -0.28 -0.06 0.03 -0.04 2.09 1.74 1u7hA1 GLU 278 HB3 -0.14 -0.06 0.08 -0.04 1.99 1.83 1u7hA1 GLU 278 HG2 -0.13 0.03 -0.13 -0.04 2.34 2.07 1u7hA1 GLU 278 HG3 -0.24 -0.08 0.02 -0.04 2.34 2.00 1u7hA1 THR 279 H -0.12 0.35 -0.06 -0.55 8.28 7.91 1u7hA1 THR 279 HA -0.07 0.11 0.57 -0.75 4.39 4.24 1u7hA1 THR 279 HB -0.13 0.01 -0.19 -0.04 4.32 3.97 1u7hA1 THR 279 HG23 -0.13 -0.02 -0.30 -0.04 1.22 0.73 1u7hA1 GLU 280 H -0.02 0.07 0.06 -0.55 8.60 8.16 1u7hA1 GLU 280 HA -0.01 0.11 0.46 -0.75 4.29 4.09 1u7hA1 GLU 280 HB2 0.02 -0.05 0.01 -0.04 2.09 2.02 1u7hA1 GLU 280 HB3 0.03 0.13 -0.25 -0.04 1.99 1.86 1u7hA1 GLU 280 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 1u7hA1 GLU 280 HG3 -0.01 -0.06 -0.02 -0.04 2.34 2.20 1u7hA1 GLY 281 H -0.01 0.15 0.04 -0.55 8.43 8.07 1u7hA1 GLY 281 HA2 0.04 0.05 0.66 -0.51 4.01 4.26 1u7hA1 GLY 281 HA3 -0.15 0.21 0.41 -0.51 4.01 3.96 1u7hA1 ARG 282 H -0.08 0.34 0.20 -0.55 8.46 8.37 1u7hA1 ARG 282 HA 0.09 0.01 0.52 -0.75 4.34 4.21 1u7hA1 ARG 282 HB2 -0.04 0.39 0.10 -0.04 1.90 2.30 1u7hA1 ARG 282 HB3 -0.04 0.00 0.05 -0.04 1.80 1.77 1u7hA1 ARG 282 HG2 0.01 -0.17 -0.30 -0.04 1.67 1.16 1u7hA1 ARG 282 HG3 0.04 -0.11 0.05 -0.04 1.67 1.60 1u7hA1 ARG 282 HD2 -0.02 0.03 -0.25 -0.04 3.22 2.93 1u7hA1 ARG 282 HD3 0.01 -0.06 -0.08 -0.04 3.22 3.05 1u7hA1 GLN 283 H 0.06 0.08 0.18 -0.55 8.47 8.24 1u7hA1 GLN 283 HA 0.01 0.22 0.84 -0.75 4.36 4.68 1u7hA1 GLN 283 HB2 0.03 -0.03 0.03 -0.04 2.15 2.13 1u7hA1 GLN 283 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 1u7hA1 GLN 283 HG2 0.03 -0.02 -0.18 -0.04 2.40 2.18 1u7hA1 GLN 283 HG3 0.07 0.19 -0.16 -0.04 2.39 2.44 1u7hA1 GLN 283 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1u7hA1 GLN 283 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.58 1u7hA1 SER 284 H 0.03 0.23 0.13 -0.55 8.46 8.30 1u7hA1 SER 284 HA 0.01 0.16 0.59 -0.75 4.49 4.50 1u7hA1 SER 284 HB2 0.01 0.17 -0.04 -0.04 3.95 4.05 1u7hA1 SER 284 HB3 0.02 -0.03 -0.05 -0.04 3.93 3.82 1u7hA1 ASP 285 H 0.01 0.15 0.15 -0.55 8.40 8.16 1u7hA1 ASP 285 HA 0.01 0.19 0.47 -0.75 4.63 4.55 1u7hA1 ASP 285 HB2 0.01 -0.06 0.10 -0.04 2.71 2.71 1u7hA1 ASP 285 HB3 0.01 0.09 0.06 -0.04 2.70 2.82 1u7hA1 SER 286 H 0.02 -0.03 -0.16 -0.55 8.46 7.74 1u7hA1 SER 286 HA 0.02 0.26 0.55 -0.75 4.49 4.56 1u7hA1 SER 286 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 1u7hA1 SER 286 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 1u7hA1 GLN 287 H 0.03 0.08 -0.39 -0.55 8.47 7.64 1u7hA1 GLN 287 HA 0.04 0.05 0.42 -0.75 4.36 4.12 1u7hA1 GLN 287 HB2 0.04 -0.13 0.08 -0.04 2.15 2.10 1u7hA1 GLN 287 HB3 0.06 0.14 0.08 -0.04 2.02 2.25 1u7hA1 GLN 287 HG2 0.10 0.14 -0.24 -0.04 2.40 2.36 1u7hA1 GLN 287 HG3 0.05 0.00 0.07 -0.04 2.39 2.48 1u7hA1 GLN 287 HE21 0.04 0.02 0.00 -0.04 6.97 7.00 1u7hA1 GLN 287 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1u7hA1 VAL 288 H 0.06 0.19 0.26 -0.55 8.24 8.20 1u7hA1 VAL 288 HA 0.08 0.22 0.92 -0.75 4.13 4.60 1u7hA1 VAL 288 HB 0.06 0.20 0.27 -0.04 2.12 2.60 1u7hA1 VAL 288 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.83 1u7hA1 VAL 288 HG23 0.04 0.02 -0.02 -0.04 0.95 0.94 1u7hA1 THR 289 H 0.16 0.33 0.12 -0.55 8.28 8.34 1u7hA1 THR 289 HA 0.29 0.22 1.07 -0.75 4.39 5.21 1u7hA1 THR 289 HB 0.40 -0.03 -0.05 -0.04 4.32 4.60 1u7hA1 THR 289 HG23 0.21 0.02 -0.15 -0.04 1.22 1.26 1u7hA1 VAL 290 H 0.36 0.63 0.30 -0.55 8.24 8.98 1u7hA1 VAL 290 HA 0.06 0.22 1.09 -0.75 4.13 4.75 1u7hA1 VAL 290 HB 0.14 -0.02 0.02 -0.04 2.12 2.22 1u7hA1 VAL 290 HG13 0.06 -0.04 -0.26 -0.04 0.97 0.68 1u7hA1 VAL 290 HG23 0.06 0.00 -0.31 -0.04 0.95 0.67 1u7hA1 PHE 291 H 0.17 0.80 0.31 -0.55 8.34 9.07 1u7hA1 PHE 291 HA 0.25 0.14 0.87 -0.75 4.62 5.12 1u7hA1 PHE 291 HB2 0.27 0.07 -0.01 -0.04 3.15 3.43 1u7hA1 PHE 291 HB3 0.13 -0.03 0.25 -0.04 3.06 3.38 1u7hA1 PHE 291 HD2 0.17 0.04 -0.10 -0.04 7.28 7.35 1u7hA1 PHE 291 HE2 0.13 -0.07 -0.29 -0.04 7.38 7.11 1u7hA1 PHE 291 HZ 0.14 -0.11 -0.14 -0.04 7.32 7.16 1u7hA1 ASP 292 H 0.13 0.65 0.19 -0.55 8.40 8.82 1u7hA1 ASP 292 HA -0.08 0.07 0.63 -0.75 4.63 4.49 1u7hA1 ASP 292 HB2 0.04 0.05 0.06 -0.04 2.71 2.82 1u7hA1 ASP 292 HB3 0.02 0.02 0.22 -0.04 2.70 2.91 1u7hA1 SER 293 H -0.36 0.62 0.21 -0.55 8.46 8.38 1u7hA1 SER 293 HA -0.47 -0.10 0.71 -0.75 4.49 3.88 1u7hA1 SER 293 HB2 -1.35 -0.01 -0.11 -0.04 3.95 2.44 1u7hA1 SER 293 HB3 -0.28 0.17 -0.00 -0.04 3.93 3.77 1u7hA1 VAL 294 H -0.02 -0.12 0.23 -0.55 8.24 7.78 1u7hA1 VAL 294 HA -0.00 0.46 1.02 -0.75 4.13 4.86 1u7hA1 VAL 294 HB 0.04 0.08 0.05 -0.04 2.12 2.25 1u7hA1 VAL 294 HG13 -0.00 0.03 -0.39 -0.04 0.97 0.56 1u7hA1 VAL 294 HG23 0.08 0.02 -0.08 -0.04 0.95 0.93 1u7hA1 GLY 295 H 0.10 -0.17 0.08 -0.55 8.43 7.90 1u7hA1 GLY 295 HA2 0.16 -0.02 0.34 -0.51 4.01 3.98 1u7hA1 GLY 295 HA3 0.10 0.26 0.68 -0.51 4.01 4.54 1u7hA1 PHE 296 H 0.24 0.24 0.14 -0.55 8.34 8.41 1u7hA1 PHE 296 HA 0.06 0.23 0.76 -0.75 4.62 4.91 1u7hA1 PHE 296 HB2 0.22 0.02 -0.11 -0.04 3.15 3.23 1u7hA1 PHE 296 HB3 0.22 -0.01 0.05 -0.04 3.06 3.28 1u7hA1 PHE 296 HD2 0.01 0.06 0.07 -0.04 7.28 7.39 1u7hA1 PHE 296 HE2 -0.81 0.19 0.04 -0.04 7.38 6.76 1u7hA1 PHE 296 HZ -0.98 0.04 0.05 -0.04 7.32 6.39 1u7hA1 ALA 297 H -0.67 0.30 0.12 -0.55 8.40 7.60 1u7hA1 ALA 297 HA -0.27 0.03 0.25 -0.75 4.34 3.60 1u7hA1 ALA 297 HB3 -0.55 0.05 -0.05 -0.04 1.41 0.82 1u7hA1 LEU 298 H -1.27 0.10 -0.32 -0.55 8.37 6.34 1u7hA1 LEU 298 HA -0.57 0.09 0.33 -0.75 4.35 3.45 1u7hA1 LEU 298 HB2 -0.77 0.04 0.02 -0.04 1.64 0.88 1u7hA1 LEU 298 HB3 -0.14 -0.02 -0.03 -0.04 1.64 1.41 1u7hA1 LEU 298 HG -0.14 -0.00 -0.25 -0.04 1.64 1.20 1u7hA1 LEU 298 HD13 -1.52 -0.00 -0.05 -0.04 0.93 -0.68 1u7hA1 LEU 298 HD23 -0.60 0.04 -0.22 -0.04 0.89 0.07 1u7hA1 GLU 299 H 0.03 0.39 -0.19 -0.55 8.60 8.29 1u7hA1 GLU 299 HA 0.19 0.10 0.38 -0.75 4.29 4.20 1u7hA1 GLU 299 HB2 0.13 0.08 0.08 -0.04 2.09 2.34 1u7hA1 GLU 299 HB3 0.13 0.04 -0.04 -0.04 1.99 2.09 1u7hA1 GLU 299 HG2 0.30 0.11 0.00 -0.04 2.34 2.71 1u7hA1 GLU 299 HG3 0.52 -0.09 0.01 -0.04 2.34 2.73 1u7hA1 ASP 300 H -0.05 0.24 -0.31 -0.55 8.40 7.74 1u7hA1 ASP 300 HA 0.01 0.06 0.40 -0.75 4.63 4.34 1u7hA1 ASP 300 HB2 -0.09 0.11 -0.04 -0.04 2.71 2.66 1u7hA1 ASP 300 HB3 -0.06 0.00 -0.12 -0.04 2.70 2.49 1u7hA1 TYR 301 H 0.01 0.44 -0.26 -0.55 8.29 7.94 1u7hA1 TYR 301 HA -0.09 0.02 0.32 -0.75 4.56 4.06 1u7hA1 TYR 301 HB2 -0.23 -0.00 -0.03 -0.04 3.06 2.76 1u7hA1 TYR 301 HB3 -0.25 0.18 0.16 -0.04 2.98 3.03 1u7hA1 TYR 301 HD2 -0.07 0.05 -0.21 -0.04 7.15 6.88 1u7hA1 TYR 301 HE2 0.14 -0.00 -0.13 -0.04 6.85 6.82 1u7hA1 THR 302 H 0.17 0.52 -0.21 -0.55 8.28 8.20 1u7hA1 THR 302 HA 0.04 0.03 0.30 -0.75 4.39 4.00 1u7hA1 THR 302 HB 0.10 0.10 0.06 -0.04 4.32 4.55 1u7hA1 THR 302 HG23 0.07 -0.00 -0.25 -0.04 1.22 0.99 1u7hA1 VAL 303 H 0.05 0.46 -0.21 -0.55 8.24 7.99 1u7hA1 VAL 303 HA 0.12 0.05 0.38 -0.75 4.13 3.92 1u7hA1 VAL 303 HB 0.10 0.07 0.05 -0.04 2.12 2.29 1u7hA1 VAL 303 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 1u7hA1 VAL 303 HG23 0.27 -0.00 -0.05 -0.04 0.95 1.13 1u7hA1 LEU 304 H -0.02 0.54 -0.36 -0.55 8.37 7.98 1u7hA1 LEU 304 HA 0.01 0.01 0.37 -0.75 4.35 3.98 1u7hA1 LEU 304 HB2 -0.10 0.15 0.11 -0.04 1.64 1.75 1u7hA1 LEU 304 HB3 -0.07 -0.06 -0.11 -0.04 1.64 1.36 1u7hA1 LEU 304 HG -0.04 0.03 -0.08 -0.04 1.64 1.51 1u7hA1 LEU 304 HD13 -0.10 -0.01 -0.25 -0.04 0.93 0.54 1u7hA1 LEU 304 HD23 -0.03 -0.02 -0.20 -0.04 0.89 0.60 1u7hA1 ARG 305 H -0.14 0.52 -0.19 -0.55 8.46 8.10 1u7hA1 ARG 305 HA -0.09 0.01 0.40 -0.75 4.34 3.91 1u7hA1 ARG 305 HB2 -0.12 0.14 0.10 -0.04 1.90 1.98 1u7hA1 ARG 305 HB3 -0.08 -0.04 -0.03 -0.04 1.80 1.60 1u7hA1 ARG 305 HG2 -0.28 -0.06 -0.02 -0.04 1.67 1.26 1u7hA1 ARG 305 HG3 -0.65 0.24 0.02 -0.04 1.67 1.24 1u7hA1 ARG 305 HD2 -0.66 -0.07 -0.08 -0.04 3.22 2.37 1u7hA1 ARG 305 HD3 -0.23 0.02 -0.08 -0.04 3.22 2.89 1u7hA1 TYR 306 H 0.09 0.52 -0.20 -0.55 8.29 8.15 1u7hA1 TYR 306 HA -0.09 0.03 0.41 -0.75 4.56 4.15 1u7hA1 TYR 306 HB2 -0.09 0.05 0.05 -0.04 3.06 3.03 1u7hA1 TYR 306 HB3 -0.09 0.05 0.12 -0.04 2.98 3.02 1u7hA1 TYR 306 HD2 -0.33 -0.00 -0.09 -0.04 7.15 6.68 1u7hA1 TYR 306 HE2 -1.26 -0.01 -0.09 -0.04 6.85 5.45 1u7hA1 VAL 307 H 0.07 0.70 -0.13 -0.55 8.24 8.32 1u7hA1 VAL 307 HA -0.12 -0.00 0.35 -0.75 4.13 3.60 1u7hA1 VAL 307 HB 0.04 0.10 0.13 -0.04 2.12 2.35 1u7hA1 VAL 307 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1u7hA1 VAL 307 HG23 0.24 0.01 -0.01 -0.04 0.95 1.14 1u7hA1 LEU 308 H -0.05 0.53 -0.28 -0.55 8.37 8.02 1u7hA1 LEU 308 HA -0.06 0.01 0.36 -0.75 4.35 3.91 1u7hA1 LEU 308 HB2 -0.03 0.02 0.08 -0.04 1.64 1.66 1u7hA1 LEU 308 HB3 -0.05 0.11 0.13 -0.04 1.64 1.79 1u7hA1 LEU 308 HG -0.05 -0.00 -0.24 -0.04 1.64 1.30 1u7hA1 LEU 308 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1u7hA1 LEU 308 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1u7hA1 GLN 309 H -0.12 0.51 -0.18 -0.55 8.47 8.14 1u7hA1 GLN 309 HA -0.09 0.00 0.43 -0.75 4.36 3.94 1u7hA1 GLN 309 HB2 -0.07 0.02 0.11 -0.04 2.15 2.17 1u7hA1 GLN 309 HB3 -0.18 0.11 0.15 -0.04 2.02 2.07 1u7hA1 GLN 309 HG2 -0.08 -0.05 0.01 -0.04 2.40 2.24 1u7hA1 GLN 309 HG3 -0.05 -0.04 -0.01 -0.04 2.39 2.26 1u7hA1 GLN 309 HE21 -0.08 0.00 -0.09 -0.04 6.97 6.76 1u7hA1 GLN 309 HE22 -0.08 -0.03 -0.11 -0.04 7.69 7.43 1u7hA1 GLN 310 H -0.31 0.60 -0.12 -0.55 8.47 8.10 1u7hA1 GLN 310 HA -0.20 0.03 0.40 -0.75 4.36 3.83 1u7hA1 GLN 310 HB2 -0.33 0.04 0.08 -0.04 2.15 1.89 1u7hA1 GLN 310 HB3 -0.23 -0.03 -0.04 -0.04 2.02 1.69 1u7hA1 GLN 310 HG2 -1.04 0.16 0.02 -0.04 2.40 1.50 1u7hA1 GLN 310 HG3 -1.12 -0.07 -0.09 -0.04 2.39 1.07 1u7hA1 GLN 310 HE21 -0.13 -0.00 -0.06 -0.04 6.97 6.73 1u7hA1 GLN 310 HE22 -0.39 -0.01 -0.07 -0.04 7.69 7.18 1u7hA1 ALA 311 H -0.13 0.61 -0.15 -0.55 8.40 8.19 1u7hA1 ALA 311 HA -0.07 0.05 0.48 -0.75 4.34 4.05 1u7hA1 ALA 311 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 1u7hA1 GLU 312 H -0.11 0.58 -0.13 -0.55 8.60 8.39 1u7hA1 GLU 312 HA -0.14 0.01 0.40 -0.75 4.29 3.80 1u7hA1 GLU 312 HB2 -0.12 0.07 0.14 -0.04 2.09 2.14 1u7hA1 GLU 312 HB3 -0.10 0.09 0.17 -0.04 1.99 2.11 1u7hA1 GLU 312 HG2 -0.09 -0.01 -0.19 -0.04 2.34 2.02 1u7hA1 GLU 312 HG3 -0.13 -0.03 0.04 -0.04 2.34 2.17 1u7hA1 LYS 313 H -0.09 0.46 -0.18 -0.55 8.42 8.05 1u7hA1 LYS 313 HA -0.06 0.04 0.46 -0.75 4.32 4.01 1u7hA1 LYS 313 HB2 -0.05 -0.06 0.12 -0.04 1.87 1.84 1u7hA1 LYS 313 HB3 -0.06 -0.02 0.10 -0.04 1.79 1.77 1u7hA1 LYS 313 HG2 -0.09 0.15 0.10 -0.04 1.46 1.57 1u7hA1 LYS 313 HG3 -0.06 0.04 -0.21 -0.04 1.46 1.19 1u7hA1 LYS 313 HD2 -0.05 -0.06 -0.02 -0.04 1.69 1.53 1u7hA1 LYS 313 HD3 -0.07 -0.04 -0.03 -0.04 1.68 1.51 1u7hA1 LYS 313 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.81 1u7hA1 LYS 313 HE3 -0.06 0.03 -0.04 -0.04 2.99 2.88 1u7hA1 ARG 314 H -0.07 0.30 -0.62 -0.55 8.46 7.52 1u7hA1 ARG 314 HA -0.04 0.11 0.80 -0.75 4.34 4.46 1u7hA1 ARG 314 HB2 -0.05 0.10 0.09 -0.04 1.90 2.01 1u7hA1 ARG 314 HB3 -0.03 -0.08 0.14 -0.04 1.80 1.79 1u7hA1 ARG 314 HG2 -0.03 -0.04 -0.04 -0.04 1.67 1.51 1u7hA1 ARG 314 HG3 -0.05 0.10 -0.06 -0.04 1.67 1.62 1u7hA1 ARG 314 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.14 1u7hA1 ARG 314 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.11 1u7hA1 GLY 315 H -0.07 0.32 -0.31 -0.55 8.43 7.82 1u7hA1 GLY 315 HA2 -0.08 0.03 0.24 -0.51 4.01 3.68 1u7hA1 GLY 315 HA3 -0.05 -0.00 0.26 -0.51 4.01 3.71 1u7hA1 GLY 317 HA2 -0.02 -0.04 0.37 -0.51 4.01 3.81 1u7hA1 GLY 317 HA3 0.03 -0.08 0.12 -0.51 4.01 3.58 1u7hA1 THR 318 H 0.09 0.52 0.38 -0.55 8.28 8.72 1u7hA1 THR 318 HA 0.11 0.22 1.08 -0.75 4.39 5.05 1u7hA1 THR 318 HB 0.12 -0.07 0.11 -0.04 4.32 4.44 1u7hA1 THR 318 HG23 0.04 0.05 0.02 -0.04 1.22 1.29 1u7hA1 LYS 319 H -0.00 0.12 0.19 -0.55 8.42 8.18 1u7hA1 LYS 319 HA -0.50 0.29 0.78 -0.75 4.32 4.14 1u7hA1 LYS 319 HB2 -0.41 -0.01 0.09 -0.04 1.87 1.51 1u7hA1 LYS 319 HB3 -0.14 -0.09 0.15 -0.04 1.79 1.67 1u7hA1 LYS 319 HG2 -0.21 -0.05 -0.24 -0.04 1.46 0.92 1u7hA1 LYS 319 HG3 -0.50 0.20 0.04 -0.04 1.46 1.17 1u7hA1 LYS 319 HD2 -0.24 -0.02 -0.01 -0.04 1.69 1.39 1u7hA1 LYS 319 HD3 -0.13 -0.07 -0.03 -0.04 1.68 1.41 1u7hA1 LYS 319 HE2 -0.15 -0.03 -0.06 -0.04 2.99 2.70 1u7hA1 LYS 319 HE3 -0.31 0.10 -0.02 -0.04 2.99 2.72 1u7hA1 ILE 320 H -0.20 0.85 0.39 -0.55 8.25 8.74 1u7hA1 ILE 320 HA -0.08 0.12 0.87 -0.75 4.18 4.34 1u7hA1 ILE 320 HB -0.13 -0.06 -0.07 -0.04 1.89 1.60 1u7hA1 ILE 320 HG12 -0.07 0.14 -0.16 -0.04 1.49 1.36 1u7hA1 ILE 320 HG13 -0.12 -0.06 -0.17 -0.04 1.21 0.81 1u7hA1 ILE 320 HG23 -0.04 0.01 -0.25 -0.04 0.93 0.61 1u7hA1 ILE 320 HD13 -0.25 -0.02 -0.16 -0.04 0.88 0.40 1u7hA1 ASP 321 H -0.07 0.14 0.04 -0.55 8.40 7.95 1u7hA1 ASP 321 HA -0.04 0.23 0.79 -0.75 4.63 4.85 1u7hA1 ASP 321 HB2 -0.04 -0.04 0.17 -0.04 2.71 2.76 1u7hA1 ASP 321 HB3 -0.02 0.02 0.05 -0.04 2.70 2.71 1u7hA1 LEU 322 H -0.09 0.38 -0.07 -0.55 8.37 8.05 1u7hA1 LEU 322 HA -0.10 0.05 0.52 -0.75 4.35 4.07 1u7hA1 LEU 322 HB2 -0.13 -0.02 -0.05 -0.04 1.64 1.40 1u7hA1 LEU 322 HB3 -0.13 0.08 0.06 -0.04 1.64 1.60 1u7hA1 LEU 322 HG -0.08 0.01 -0.15 -0.04 1.64 1.37 1u7hA1 LEU 322 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.75 1u7hA1 LEU 322 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.68 1u7hA1 VAL 323 H -0.04 0.23 0.09 -0.55 8.24 7.97 1u7hA1 VAL 323 HA -0.03 0.15 0.69 -0.75 4.13 4.18 1u7hA1 VAL 323 HB 0.02 0.05 0.11 -0.04 2.12 2.26 1u7hA1 VAL 323 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.66 1u7hA1 VAL 323 HG23 -0.07 0.02 -0.08 -0.04 0.95 0.78 1u7hA1 PRO 324 HA 0.11 0.01 0.45 -0.51 4.44 4.50 1u7hA1 PRO 324 HB2 0.08 0.07 0.01 -0.04 2.28 2.40 1u7hA1 PRO 324 HB3 0.08 -0.01 0.04 -0.04 2.02 2.09 1u7hA1 PRO 324 HG2 -0.06 0.01 0.05 -0.04 2.03 2.00 1u7hA1 PRO 324 HG3 -0.20 0.03 0.01 -0.04 2.03 1.83 1u7hA1 PRO 324 HD2 0.03 0.11 0.18 -0.04 3.68 3.96 1u7hA1 PRO 324 HD3 -0.04 0.12 0.18 -0.04 3.65 3.87 1u7hA1 TRP 325 H 0.29 0.05 0.03 -0.55 7.97 7.80 1u7hA1 TRP 325 HA 0.05 0.21 0.79 -0.75 4.62 4.92 1u7hA1 TRP 325 HB2 0.06 0.10 0.06 -0.04 3.23 3.41 1u7hA1 TRP 325 HB3 -0.00 0.02 0.17 -0.04 3.23 3.38 1u7hA1 TRP 325 HD1 -0.82 0.07 0.04 -0.04 7.22 6.47 1u7hA1 TRP 325 HE1 -0.47 -0.02 -0.00 -0.04 10.20 9.66 1u7hA1 TRP 325 HE3 -0.02 0.06 0.07 -0.04 7.59 7.65 1u7hA1 TRP 325 HZ2 -0.09 -0.01 0.01 -0.04 7.44 7.30 1u7hA1 TRP 325 HZ3 -0.02 -0.00 0.02 -0.04 7.13 7.09 1u7hA1 TRP 325 HH2 -0.03 -0.01 0.01 -0.04 7.19 7.12 1u7hA1 VAL 326 H -1.04 0.11 0.12 -0.55 8.24 6.88 1u7hA1 VAL 326 HA -0.36 0.11 0.54 -0.75 4.13 3.67 1u7hA1 VAL 326 HB -0.47 0.03 -0.00 -0.04 2.12 1.63 1u7hA1 VAL 326 HG13 -1.26 0.01 0.02 -0.04 0.97 -0.30 1u7hA1 VAL 326 HG23 -0.95 -0.01 0.03 -0.04 0.95 -0.01 1u7hA1 GLU 327 H -0.13 0.24 0.16 -0.55 8.60 8.33 1u7hA1 GLU 327 HA -0.03 0.18 0.76 -0.75 4.29 4.44 1u7hA1 GLU 327 HB2 0.00 -0.05 -0.28 -0.04 2.09 1.73 1u7hA1 GLU 327 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.88 1u7hA1 GLU 327 HG2 0.08 0.09 -0.41 -0.04 2.34 2.07 1u7hA1 GLU 327 HG3 0.04 0.19 -0.40 -0.04 2.34 2.13 1u7hA1 ASP 328 H -0.03 0.17 0.09 -0.55 8.40 8.08 1u7hA1 ASP 328 HA -0.04 0.08 0.38 -0.75 4.63 4.30 1u7hA1 ASP 328 HB2 -0.02 -0.03 0.11 -0.04 2.71 2.72 1u7hA1 ASP 328 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 1u7hA1 ASP 329 H -0.02 0.10 -0.22 -0.55 8.40 7.72 1u7hA1 ASP 329 HA -0.02 0.29 0.90 -0.75 4.63 5.05 1u7hA1 ASP 329 HB2 -0.01 0.06 -0.08 -0.04 2.71 2.65 1u7hA1 ASP 329 HB3 -0.00 -0.01 0.17 -0.04 2.70 2.82 1u7hA1 PRO 330 HA 0.02 0.12 0.37 -0.51 4.44 4.44 1u7hA1 PRO 330 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 1u7hA1 PRO 330 HB3 -0.03 0.05 0.08 -0.04 2.02 2.09 1u7hA1 PRO 330 HG2 -0.01 -0.01 -0.02 -0.04 2.03 1.95 1u7hA1 PRO 330 HG3 -0.03 0.08 0.03 -0.04 2.03 2.07 1u7hA1 PRO 330 HD2 -0.02 0.12 0.15 -0.04 3.68 3.89 1u7hA1 PRO 330 HD3 -0.04 0.36 -0.09 -0.04 3.65 3.84 1u7hA1 LYS 331 H 0.01 0.05 -0.54 -0.55 8.42 7.38 1u7hA1 LYS 331 HA 0.02 0.21 0.69 -0.75 4.32 4.48 1u7hA1 LYS 331 HB2 0.01 -0.01 -0.02 -0.04 1.87 1.81 1u7hA1 LYS 331 HB3 0.01 -0.00 0.11 -0.04 1.79 1.86 1u7hA1 LYS 331 HG2 0.00 0.06 -0.05 -0.04 1.46 1.43 1u7hA1 LYS 331 HG3 -0.00 -0.02 -0.07 -0.04 1.46 1.32 1u7hA1 LYS 331 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1u7hA1 LYS 331 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1u7hA1 LYS 331 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1u7hA1 LYS 331 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1u7hA1 ASP 332 H 0.03 0.50 -0.32 -0.55 8.40 8.06 1u7hA1 ASP 332 HA 0.07 0.12 0.84 -0.75 4.63 4.90 1u7hA1 ASP 332 HB2 0.02 -0.02 0.04 -0.04 2.71 2.71 1u7hA1 ASP 332 HB3 0.02 0.13 0.23 -0.04 2.70 3.04 1u7hA1 LEU 333 H 0.10 0.33 -0.16 -0.55 8.37 8.09 1u7hA1 LEU 333 HA 0.22 0.16 0.48 -0.75 4.35 4.45 1u7hA1 LEU 333 HB2 0.08 0.10 0.02 -0.04 1.64 1.81 1u7hA1 LEU 333 HB3 0.10 -0.02 0.05 -0.04 1.64 1.73 1u7hA1 LEU 333 HG 0.08 -0.04 -0.15 -0.04 1.64 1.49 1u7hA1 LEU 333 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 1u7hA1 LEU 333 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1u7hA1 PHE 334 H 0.23 0.10 -0.08 -0.55 8.34 8.04 1u7hA1 PHE 334 HA 0.03 0.10 0.33 -0.75 4.62 4.32 1u7hA1 PHE 334 HB2 0.01 0.02 0.10 -0.04 3.15 3.24 1u7hA1 PHE 334 HB3 0.00 0.01 -0.02 -0.04 3.06 3.02 1u7hA1 PHE 334 HD2 0.01 0.01 -0.08 -0.04 7.28 7.17 1u7hA1 PHE 334 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 1u7hA1 PHE 334 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1u7hA1 SER 335 H 0.09 0.18 -0.50 -0.55 8.46 7.67 1u7hA1 SER 335 HA -0.05 0.04 0.35 -0.75 4.49 4.08 1u7hA1 SER 335 HB2 -0.10 0.04 0.03 -0.04 3.95 3.88 1u7hA1 SER 335 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 1u7hA1 HIS 336 H 0.03 0.48 -0.48 -0.55 8.41 7.89 1u7hA1 HIS 336 HA -0.05 0.10 0.42 -0.75 4.63 4.35 1u7hA1 HIS 336 HB2 -0.03 0.27 0.10 -0.04 3.26 3.56 1u7hA1 HIS 336 HB3 -0.04 -0.05 0.05 -0.04 3.20 3.12 1u7hA1 HIS 336 HD2 0.01 0.01 0.07 -0.04 6.97 7.01 1u7hA1 HIS 336 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 1u7hA1 THR 337 H -0.23 0.62 -0.35 -0.55 8.28 7.76 1u7hA1 THR 337 HA -0.11 0.12 0.64 -0.75 4.39 4.29 1u7hA1 THR 337 HB -0.26 -0.05 0.14 -0.04 4.32 4.11 1u7hA1 THR 337 HG23 -0.22 -0.01 0.01 -0.04 1.22 0.96 1u7hA1 ARG 338 H -0.14 0.37 -0.39 -0.55 8.46 7.75 1u7hA1 ARG 338 HA -0.09 0.12 0.65 -0.75 4.34 4.27 1u7hA1 ARG 338 HB2 -0.08 0.12 0.09 -0.04 1.90 2.00 1u7hA1 ARG 338 HB3 -0.05 -0.07 0.19 -0.04 1.80 1.82 1u7hA1 ARG 338 HG2 -0.10 -0.03 -0.05 -0.04 1.67 1.45 1u7hA1 ARG 338 HG3 -0.19 0.03 -0.01 -0.04 1.67 1.45 1u7hA1 ARG 338 HD2 -0.04 0.11 0.06 -0.04 3.22 3.30 1u7hA1 ARG 338 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 1u7hA1 GLY 339 H -0.05 0.19 -0.57 -0.55 8.43 7.45 1u7hA1 GLY 339 HA2 -0.02 0.05 0.30 -0.51 4.01 3.84 1u7hA1 GLY 339 HA3 -0.02 0.08 0.60 -0.51 4.01 4.16 1u7hA1 ARG 340 H -0.00 0.14 0.12 -0.55 8.46 8.16 1u7hA1 ARG 340 HA 0.02 0.14 0.34 -0.75 4.34 4.08 1u7hA1 ARG 340 HB2 0.01 0.05 0.09 -0.04 1.90 2.01 1u7hA1 ARG 340 HB3 0.01 0.01 0.12 -0.04 1.80 1.90 1u7hA1 ARG 340 HG2 -0.00 -0.08 0.07 -0.04 1.67 1.62 1u7hA1 ARG 340 HG3 -0.00 0.05 -0.20 -0.04 1.67 1.48 1u7hA1 ARG 340 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1u7hA1 ARG 340 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1u7hA1 ALA 341 H -0.01 -0.04 -0.31 -0.55 8.40 7.49 1u7hA1 ALA 341 HA -0.01 0.13 0.54 -0.75 4.34 4.25 1u7hA1 ALA 341 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 1u7hA1 GLY 342 H -0.02 0.09 -0.24 -0.55 8.43 7.71 1u7hA1 GLY 342 HA2 -0.02 0.02 0.24 -0.51 4.01 3.74 1u7hA1 GLY 342 HA3 -0.03 0.18 0.16 -0.51 4.01 3.81