============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 14 1.000 45.367 20.735 11.403 -99.200 -91.000 HIS 17 0.900 55.236 22.666 14.180 -99.200 -91.000 HIS 25 0.900 50.244 33.870 13.709 -99.200 -91.000 TYR 28 0.840 40.143 26.128 22.571 -99.200 -91.000 PHE 30 1.000 36.680 24.271 19.282 -99.200 -91.000 PHE 59 1.000 35.470 31.517 4.993 -99.200 -91.000 HIS 61 0.900 29.763 32.561 9.648 -99.200 -91.000 TRP 71 1.040 10.794 50.785 25.266 -99.200 -91.000 TRP6 71 1.020 12.390 51.805 23.823 -99.200 -91.000 TRP 85 1.040 7.834 42.149 35.517 -99.200 -91.000 TRP6 85 1.020 6.952 40.585 33.986 -99.200 -91.000 TRP 96 1.040 13.516 30.447 45.556 -99.200 -91.000 TRP6 96 1.020 13.113 32.778 45.872 -99.200 -91.000 TYR 117 0.840 35.755 39.868 39.919 -99.200 -91.000 HIS 119 0.900 25.750 43.244 42.425 -99.200 -91.000 TRP 128 1.040 36.137 28.347 36.042 -99.200 -91.000 TRP6 128 1.020 35.631 27.299 34.021 -99.200 -91.000 HIS 150 0.900 23.060 40.872 27.488 -99.200 -91.000 HIS 153 0.900 19.187 42.743 33.616 -99.200 -91.000 TYR 177 0.840 31.052 25.882 36.417 -99.200 -91.000 TYR 190 0.840 27.930 32.039 14.876 -99.200 -91.000 TYR 240 0.840 32.906 26.558 14.407 -99.200 -91.000 TYR 242 0.840 23.335 20.755 15.137 -99.200 -91.000 TYR 249 0.840 20.395 16.681 23.429 -99.200 -91.000 TYR 269 0.840 20.488 28.561 13.011 -99.200 -91.000 TYR 273 0.840 22.425 25.011 15.816 -99.200 -91.000 PHE 291 1.000 11.413 42.755 22.854 -99.200 -91.000 TYR 309 0.840 23.894 47.654 33.776 -99.200 -91.000 TYR 314 0.840 21.027 45.880 42.846 -99.200 -91.000 HIS 326 0.900 12.898 35.799 34.049 -99.200 -91.000 TYR 338 0.840 14.430 13.425 38.739 -99.200 -91.000 TYR 339 0.840 22.641 14.675 42.535 -99.200 -91.000 TYR 342 0.840 13.162 10.902 42.471 -99.200 -91.000 PHE 351 1.000 9.454 22.546 19.386 -99.200 -91.000 HIS 364 0.900 8.646 20.992 25.643 -99.200 -91.000 TRP 375 1.040 5.249 25.650 19.998 -99.200 -91.000 TRP6 375 1.020 4.988 26.502 17.807 -99.200 -91.000 TYR 379 0.840 1.694 34.294 24.525 -99.200 -91.000 TYR 381 0.840 5.526 22.589 23.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zwoA1 ASN 4 HA 0.02 -0.09 0.26 -0.75 4.76 4.20 2zwoA1 ASN 4 HB2 0.01 -0.00 0.06 -0.04 2.88 2.91 2zwoA1 ASN 4 HB3 0.01 -0.02 0.08 -0.04 2.79 2.83 2zwoA1 ASN 4 HD21 0.03 0.04 -0.10 -0.04 7.03 6.96 2zwoA1 ASN 4 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.69 2zwoA1 THR 5 H 0.03 0.13 0.14 -0.55 8.28 8.03 2zwoA1 THR 5 HA 0.05 0.18 0.75 -0.75 4.39 4.61 2zwoA1 THR 5 HB 0.04 -0.04 0.06 -0.04 4.32 4.34 2zwoA1 THR 5 HG23 0.04 -0.03 -0.21 -0.04 1.22 0.98 2zwoA1 ILE 6 H 0.05 1.00 0.28 -0.55 8.25 9.04 2zwoA1 ILE 6 HA 0.04 0.12 0.83 -0.75 4.18 4.42 2zwoA1 ILE 6 HB 0.05 0.00 -0.12 -0.04 1.89 1.78 2zwoA1 ILE 6 HG12 0.09 0.00 0.06 -0.04 1.49 1.60 2zwoA1 ILE 6 HG13 0.04 0.02 0.07 -0.04 1.21 1.31 2zwoA1 ILE 6 HG23 0.10 0.03 -0.16 -0.04 0.93 0.86 2zwoA1 ILE 6 HD13 0.15 -0.02 -0.05 -0.04 0.88 0.93 2zwoA1 ARG 7 H 0.04 0.11 0.17 -0.55 8.46 8.24 2zwoA1 ARG 7 HA 0.03 0.46 1.08 -0.75 4.34 5.15 2zwoA1 ARG 7 HB2 0.02 0.01 0.08 -0.04 1.90 1.96 2zwoA1 ARG 7 HB3 0.03 -0.09 0.10 -0.04 1.80 1.80 2zwoA1 ARG 7 HG2 -0.00 -0.12 -0.18 -0.04 1.67 1.34 2zwoA1 ARG 7 HG3 0.00 0.25 0.03 -0.04 1.67 1.91 2zwoA1 ARG 7 HD2 0.02 -0.09 -0.07 -0.04 3.22 3.03 2zwoA1 ARG 7 HD3 0.01 -0.05 -0.14 -0.04 3.22 2.99 2zwoA1 VAL 8 H -0.02 0.61 0.47 -0.55 8.24 8.75 2zwoA1 VAL 8 HA -0.12 0.11 0.82 -0.75 4.13 4.19 2zwoA1 VAL 8 HB -0.02 0.07 -0.03 -0.04 2.12 2.09 2zwoA1 VAL 8 HG13 -0.15 -0.02 -0.16 -0.04 0.97 0.60 2zwoA1 VAL 8 HG23 0.01 -0.01 -0.36 -0.04 0.95 0.55 2zwoA1 ILE 9 H -0.22 0.89 0.37 -0.55 8.25 8.73 2zwoA1 ILE 9 HA -0.18 0.23 1.20 -0.75 4.18 4.68 2zwoA1 ILE 9 HB -0.62 -0.05 0.06 -0.04 1.89 1.25 2zwoA1 ILE 9 HG12 -0.60 -0.05 -0.09 -0.04 1.49 0.71 2zwoA1 ILE 9 HG13 -0.20 0.08 -0.06 -0.04 1.21 0.99 2zwoA1 ILE 9 HG23 -0.83 -0.01 -0.36 -0.04 0.93 -0.31 2zwoA1 ILE 9 HD13 -0.08 -0.03 -0.24 -0.04 0.88 0.49 2zwoA1 VAL 10 H -0.16 0.72 0.32 -0.55 8.24 8.57 2zwoA1 VAL 10 HA -0.16 0.25 0.73 -0.75 4.13 4.20 2zwoA1 VAL 10 HB -0.24 0.01 0.12 -0.04 2.12 1.97 2zwoA1 VAL 10 HG13 -0.25 0.02 -0.23 -0.04 0.97 0.46 2zwoA1 VAL 10 HG23 -0.11 -0.00 -0.11 -0.04 0.95 0.69 2zwoA1 SER 11 H -0.11 0.58 0.34 -0.55 8.46 8.72 2zwoA1 SER 11 HA -0.10 0.18 0.93 -0.75 4.49 4.74 2zwoA1 SER 11 HB2 -0.05 -0.04 0.20 -0.04 3.95 4.02 2zwoA1 SER 11 HB3 -0.04 0.06 0.01 -0.04 3.93 3.91 2zwoA1 VAL 12 H -0.11 0.69 0.21 -0.55 8.24 8.48 2zwoA1 VAL 12 HA -0.10 0.17 1.12 -0.75 4.13 4.56 2zwoA1 VAL 12 HB -0.14 0.14 -0.16 -0.04 2.12 1.91 2zwoA1 VAL 12 HG13 -0.82 0.00 -0.34 -0.04 0.97 -0.23 2zwoA1 VAL 12 HG23 -0.10 -0.04 -0.43 -0.04 0.95 0.34 2zwoA1 ASP 13 H 0.01 0.40 0.23 -0.55 8.40 8.50 2zwoA1 ASP 13 HA 0.02 0.09 0.74 -0.75 4.63 4.72 2zwoA1 ASP 13 HB2 0.03 0.09 0.21 -0.04 2.71 3.01 2zwoA1 ASP 13 HB3 0.06 -0.13 0.27 -0.04 2.70 2.85 2zwoA1 LYS 14 H 0.03 0.27 0.03 -0.55 8.42 8.20 2zwoA1 LYS 14 HA 0.13 0.09 0.27 -0.75 4.32 4.06 2zwoA1 LYS 14 HB2 0.03 0.02 0.11 -0.04 1.87 2.00 2zwoA1 LYS 14 HB3 0.04 0.04 0.01 -0.04 1.79 1.84 2zwoA1 LYS 14 HG2 0.05 0.05 -0.00 -0.04 1.46 1.51 2zwoA1 LYS 14 HG3 0.10 0.02 0.06 -0.04 1.46 1.59 2zwoA1 LYS 14 HD2 0.02 -0.10 -0.01 -0.04 1.69 1.56 2zwoA1 LYS 14 HD3 0.04 0.09 0.01 -0.04 1.68 1.77 2zwoA1 LYS 14 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 2zwoA1 LYS 14 HE3 0.07 -0.06 -0.06 -0.04 2.99 2.90 2zwoA1 ALA 15 H 0.04 -0.01 -0.29 -0.55 8.40 7.60 2zwoA1 ALA 15 HA 0.03 0.14 0.53 -0.75 4.34 4.29 2zwoA1 ALA 15 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.39 2zwoA1 LYS 16 H 0.07 0.07 -0.16 -0.55 8.42 7.84 2zwoA1 LYS 16 HA 0.03 0.17 0.59 -0.75 4.32 4.36 2zwoA1 LYS 16 HB2 0.08 -0.28 0.01 -0.04 1.87 1.63 2zwoA1 LYS 16 HB3 0.04 0.03 -0.01 -0.04 1.79 1.81 2zwoA1 LYS 16 HG2 0.03 0.01 -0.12 -0.04 1.46 1.34 2zwoA1 LYS 16 HG3 0.04 -0.04 0.05 -0.04 1.46 1.46 2zwoA1 LYS 16 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 2zwoA1 LYS 16 HD3 0.02 0.04 0.00 -0.04 1.68 1.70 2zwoA1 LYS 16 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2zwoA1 LYS 16 HE3 0.02 -0.03 0.00 -0.04 2.99 2.95 2zwoA1 PHE 17 H 0.17 0.27 -0.29 -0.55 8.34 7.94 2zwoA1 PHE 17 HA 0.00 0.33 0.20 -0.75 4.62 4.40 2zwoA1 PHE 17 HB2 0.00 -0.01 -0.16 -0.04 3.15 2.93 2zwoA1 PHE 17 HB3 0.00 -0.01 -0.11 -0.04 3.06 2.91 2zwoA1 PHE 17 HD2 -0.00 0.08 -0.25 -0.04 7.28 7.07 2zwoA1 PHE 17 HE2 -0.01 -0.02 -0.18 -0.04 7.38 7.13 2zwoA1 PHE 17 HZ -0.02 -0.04 -0.18 -0.04 7.32 7.04 2zwoA1 ASN 18 H -0.62 0.25 0.14 -0.55 8.53 7.76 2zwoA1 ASN 18 HA -0.32 0.29 0.93 -0.75 4.76 4.90 2zwoA1 ASN 18 HB2 -0.14 0.16 -0.06 -0.04 2.88 2.80 2zwoA1 ASN 18 HB3 -0.20 -0.00 0.16 -0.04 2.79 2.71 2zwoA1 ASN 18 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.95 2zwoA1 ASN 18 HD22 -0.07 0.07 0.01 -0.04 7.74 7.71 2zwoA1 PRO 19 HA -0.22 0.04 0.23 -0.51 4.44 3.98 2zwoA1 PRO 19 HB2 -0.13 0.03 -0.03 -0.04 2.28 2.11 2zwoA1 PRO 19 HB3 0.03 0.05 0.03 -0.04 2.02 2.09 2zwoA1 PRO 19 HG2 -0.10 0.00 0.06 -0.04 2.03 1.95 2zwoA1 PRO 19 HG3 -0.03 0.11 0.04 -0.04 2.03 2.10 2zwoA1 PRO 19 HD2 -0.11 0.16 0.21 -0.04 3.68 3.89 2zwoA1 PRO 19 HD3 -0.15 0.26 0.05 -0.04 3.65 3.77 2zwoA1 HIS 20 H -0.01 0.17 -0.25 -0.55 8.41 7.77 2zwoA1 HIS 20 HA -0.07 0.07 0.45 -0.75 4.63 4.33 2zwoA1 HIS 20 HB2 -0.09 0.02 0.05 -0.04 3.26 3.21 2zwoA1 HIS 20 HB3 -0.06 0.04 0.03 -0.04 3.20 3.17 2zwoA1 HIS 20 HD2 -0.07 0.01 0.01 -0.04 6.97 6.87 2zwoA1 HIS 20 HE1 -0.03 0.03 -0.01 -0.04 7.75 7.69 2zwoA1 GLU 21 H -0.08 0.29 -0.16 -0.55 8.60 8.10 2zwoA1 GLU 21 HA -0.03 0.03 0.36 -0.75 4.29 3.90 2zwoA1 GLU 21 HB2 -0.17 0.16 0.12 -0.04 2.09 2.16 2zwoA1 GLU 21 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.90 2zwoA1 GLU 21 HG2 -0.10 -0.11 0.11 -0.04 2.34 2.20 2zwoA1 GLU 21 HG3 -0.14 0.04 0.13 -0.04 2.34 2.34 2zwoA1 VAL 22 H -0.06 0.23 -0.28 -0.55 8.24 7.57 2zwoA1 VAL 22 HA -0.00 0.09 0.62 -0.75 4.13 4.08 2zwoA1 VAL 22 HB 0.05 -0.02 0.01 -0.04 2.12 2.12 2zwoA1 VAL 22 HG13 0.14 0.03 -0.05 -0.04 0.97 1.05 2zwoA1 VAL 22 HG23 -0.00 -0.00 -0.26 -0.04 0.95 0.64 2zwoA1 LEU 23 H -0.07 0.37 -0.15 -0.55 8.37 7.98 2zwoA1 LEU 23 HA -0.14 0.26 0.23 -0.75 4.35 3.94 2zwoA1 LEU 23 HB2 -0.09 0.00 0.23 -0.04 1.64 1.74 2zwoA1 LEU 23 HB3 -0.06 -0.01 0.03 -0.04 1.64 1.57 2zwoA1 LEU 23 HG -0.10 0.04 0.01 -0.04 1.64 1.56 2zwoA1 LEU 23 HD13 -0.10 0.04 -0.19 -0.04 0.93 0.65 2zwoA1 LEU 23 HD23 -0.29 -0.03 -0.10 -0.04 0.89 0.44 2zwoA1 GLY 24 H -0.02 0.96 -0.01 -0.55 8.43 8.81 2zwoA1 GLY 24 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 2zwoA1 GLY 24 HA3 -0.01 0.03 0.25 -0.51 4.01 3.76 2zwoA1 ILE 25 H -0.03 0.27 -0.38 -0.55 8.25 7.57 2zwoA1 ILE 25 HA -0.01 0.10 0.64 -0.75 4.18 4.15 2zwoA1 ILE 25 HB -0.00 -0.09 0.24 -0.04 1.89 2.00 2zwoA1 ILE 25 HG12 0.00 0.07 0.12 -0.04 1.49 1.64 2zwoA1 ILE 25 HG13 -0.02 0.28 0.13 -0.04 1.21 1.56 2zwoA1 ILE 25 HG23 -0.00 0.02 0.02 -0.04 0.93 0.93 2zwoA1 ILE 25 HD13 0.01 -0.04 0.06 -0.04 0.88 0.86 2zwoA1 GLY 26 H -0.05 0.45 -0.61 -0.55 8.43 7.67 2zwoA1 GLY 26 HA2 -0.07 0.01 0.35 -0.51 4.01 3.78 2zwoA1 GLY 26 HA3 -0.04 -0.01 0.67 -0.51 4.01 4.12 2zwoA1 GLY 27 H -0.10 0.45 -0.13 -0.55 8.43 8.10 2zwoA1 GLY 27 HA2 -0.12 0.06 0.47 -0.51 4.01 3.91 2zwoA1 GLY 27 HA3 -0.08 -0.06 0.31 -0.51 4.01 3.66 2zwoA1 HIS 28 H -0.00 0.48 0.28 -0.55 8.41 8.62 2zwoA1 HIS 28 HA -0.02 0.12 0.69 -0.75 4.63 4.68 2zwoA1 HIS 28 HB2 -0.00 -0.14 -0.04 -0.04 3.26 3.03 2zwoA1 HIS 28 HB3 -0.01 0.06 -0.06 -0.04 3.20 3.15 2zwoA1 HIS 28 HD2 0.00 -0.08 -0.16 -0.04 6.97 6.69 2zwoA1 HIS 28 HE1 -0.00 -0.05 -0.04 -0.04 7.75 7.62 2zwoA1 ILE 29 H 0.05 0.20 0.09 -0.55 8.25 8.04 2zwoA1 ILE 29 HA 0.04 0.12 0.85 -0.75 4.18 4.44 2zwoA1 ILE 29 HB -0.01 0.03 0.10 -0.04 1.89 1.97 2zwoA1 ILE 29 HG12 -0.02 -0.07 -0.16 -0.04 1.49 1.20 2zwoA1 ILE 29 HG13 -0.05 -0.00 -0.05 -0.04 1.21 1.07 2zwoA1 ILE 29 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 2zwoA1 ILE 29 HD13 0.08 0.02 -0.06 -0.04 0.88 0.88 2zwoA1 VAL 30 H 0.03 0.71 0.41 -0.55 8.24 8.83 2zwoA1 VAL 30 HA 0.03 0.19 0.92 -0.75 4.13 4.52 2zwoA1 VAL 30 HB 0.02 -0.04 -0.14 -0.04 2.12 1.92 2zwoA1 VAL 30 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 2zwoA1 VAL 30 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.67 2zwoA1 TYR 31 H 0.00 0.31 0.19 -0.55 8.29 8.24 2zwoA1 TYR 31 HA -0.12 0.14 0.71 -0.75 4.56 4.54 2zwoA1 TYR 31 HB2 -0.16 0.33 -0.27 -0.04 3.06 2.91 2zwoA1 TYR 31 HB3 -0.31 -0.21 -0.03 -0.04 2.98 2.39 2zwoA1 TYR 31 HD2 -0.67 0.02 -0.14 -0.04 7.15 6.32 2zwoA1 TYR 31 HE2 -0.33 -0.08 -0.05 -0.04 6.85 6.35 2zwoA1 GLN 32 H -0.53 0.25 0.12 -0.55 8.47 7.76 2zwoA1 GLN 32 HA -0.11 0.13 0.99 -0.75 4.36 4.63 2zwoA1 GLN 32 HB2 -0.19 0.01 0.16 -0.04 2.15 2.09 2zwoA1 GLN 32 HB3 -0.06 0.11 0.07 -0.04 2.02 2.09 2zwoA1 GLN 32 HG2 0.02 0.03 -0.01 -0.04 2.40 2.40 2zwoA1 GLN 32 HG3 -0.07 -0.15 -0.17 -0.04 2.39 1.96 2zwoA1 GLN 32 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.87 2zwoA1 GLN 32 HE22 -0.12 -0.01 0.01 -0.04 7.69 7.53 2zwoA1 PHE 33 H 0.16 0.51 0.32 -0.55 8.34 8.78 2zwoA1 PHE 33 HA 0.19 -0.00 0.51 -0.75 4.62 4.56 2zwoA1 PHE 33 HB2 0.05 0.21 0.23 -0.04 3.15 3.60 2zwoA1 PHE 33 HB3 0.10 -0.34 -0.01 -0.04 3.06 2.77 2zwoA1 PHE 33 HD2 0.13 0.06 -0.18 -0.04 7.28 7.24 2zwoA1 PHE 33 HE2 -0.01 -0.02 -0.34 -0.04 7.38 6.97 2zwoA1 PHE 33 HZ 0.10 -0.06 -0.13 -0.04 7.32 7.18 2zwoA1 LYS 34 H 0.24 0.10 0.21 -0.55 8.42 8.41 2zwoA1 LYS 34 HA 0.05 0.12 0.37 -0.75 4.32 4.11 2zwoA1 LYS 34 HB2 0.14 -0.06 0.16 -0.04 1.87 2.07 2zwoA1 LYS 34 HB3 0.09 0.02 -0.01 -0.04 1.79 1.86 2zwoA1 LYS 34 HG2 0.05 0.12 0.05 -0.04 1.46 1.64 2zwoA1 LYS 34 HG3 0.03 -0.01 0.08 -0.04 1.46 1.52 2zwoA1 LYS 34 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 2zwoA1 LYS 34 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.59 2zwoA1 LYS 34 HE2 0.07 -0.11 0.08 -0.04 2.99 3.00 2zwoA1 LYS 34 HE3 0.06 0.03 0.02 -0.04 2.99 3.06 2zwoA1 LEU 35 H 0.22 -0.13 -0.15 -0.55 8.37 7.76 2zwoA1 LEU 35 HA 0.06 0.23 0.35 -0.75 4.35 4.23 2zwoA1 LEU 35 HB2 0.13 -0.09 -0.05 -0.04 1.64 1.59 2zwoA1 LEU 35 HB3 0.05 0.05 -0.06 -0.04 1.64 1.64 2zwoA1 LEU 35 HG 0.12 -0.08 -0.14 -0.04 1.64 1.50 2zwoA1 LEU 35 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 2zwoA1 LEU 35 HD23 0.05 0.06 -0.19 -0.04 0.89 0.77 2zwoA1 ILE 36 H 0.11 -0.04 -0.02 -0.55 8.25 7.75 2zwoA1 ILE 36 HA -0.02 0.27 0.48 -0.75 4.18 4.15 2zwoA1 ILE 36 HB -0.11 0.03 -0.05 -0.04 1.89 1.71 2zwoA1 ILE 36 HG12 -0.50 -0.08 -0.06 -0.04 1.49 0.80 2zwoA1 ILE 36 HG13 -0.30 -0.05 -0.23 -0.04 1.21 0.59 2zwoA1 ILE 36 HG23 -0.11 0.00 -0.20 -0.04 0.93 0.58 2zwoA1 ILE 36 HD13 -0.53 -0.01 -0.11 -0.04 0.88 0.19 2zwoA1 PRO 37 HA 0.02 0.15 0.62 -0.51 4.44 4.72 2zwoA1 PRO 37 HB2 -0.02 0.32 0.34 -0.04 2.28 2.88 2zwoA1 PRO 37 HB3 0.00 0.00 0.15 -0.04 2.02 2.13 2zwoA1 PRO 37 HG2 -0.03 -0.04 0.15 -0.04 2.03 2.07 2zwoA1 PRO 37 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 2zwoA1 PRO 37 HD2 -0.04 0.06 0.12 -0.04 3.68 3.77 2zwoA1 PRO 37 HD3 -0.01 0.19 0.07 -0.04 3.65 3.86 2zwoA1 ALA 38 H 0.08 0.57 0.25 -0.55 8.40 8.75 2zwoA1 ALA 38 HA -0.08 0.18 0.93 -0.75 4.34 4.62 2zwoA1 ALA 38 HB3 -0.09 -0.02 -0.19 -0.04 1.41 1.06 2zwoA1 VAL 39 H -0.10 0.76 0.28 -0.55 8.24 8.63 2zwoA1 VAL 39 HA 0.08 0.17 0.80 -0.75 4.13 4.42 2zwoA1 VAL 39 HB -0.02 0.05 0.31 -0.04 2.12 2.43 2zwoA1 VAL 39 HG13 -0.19 0.03 -0.33 -0.04 0.97 0.44 2zwoA1 VAL 39 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 2zwoA1 VAL 40 H -0.00 0.47 0.30 -0.55 8.24 8.46 2zwoA1 VAL 40 HA -0.06 0.18 1.09 -0.75 4.13 4.58 2zwoA1 VAL 40 HB 0.00 -0.05 0.13 -0.04 2.12 2.16 2zwoA1 VAL 40 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 2zwoA1 VAL 40 HG23 -0.04 0.01 0.02 -0.04 0.95 0.90 2zwoA1 VAL 41 H -0.03 0.68 0.43 -0.55 8.24 8.77 2zwoA1 VAL 41 HA 0.03 0.14 1.03 -0.75 4.13 4.57 2zwoA1 VAL 41 HB 0.04 0.16 0.05 -0.04 2.12 2.33 2zwoA1 VAL 41 HG13 0.05 0.00 -0.29 -0.04 0.97 0.69 2zwoA1 VAL 41 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.77 2zwoA1 ASP 42 H 0.08 0.45 0.20 -0.55 8.40 8.58 2zwoA1 ASP 42 HA 0.05 0.26 0.56 -0.75 4.63 4.75 2zwoA1 ASP 42 HB2 0.19 -0.01 0.12 -0.04 2.71 2.97 2zwoA1 ASP 42 HB3 0.14 0.04 -0.06 -0.04 2.70 2.78 2zwoA1 VAL 43 H 0.05 0.64 0.19 -0.55 8.24 8.57 2zwoA1 VAL 43 HA 0.02 0.21 0.67 -0.75 4.13 4.28 2zwoA1 VAL 43 HB 0.03 0.06 0.02 -0.04 2.12 2.19 2zwoA1 VAL 43 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.78 2zwoA1 VAL 43 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.86 2zwoA1 PRO 44 HA 0.04 0.41 0.88 -0.51 4.44 5.26 2zwoA1 PRO 44 HB2 0.02 -0.17 0.03 -0.04 2.28 2.11 2zwoA1 PRO 44 HB3 0.02 0.10 0.17 -0.04 2.02 2.27 2zwoA1 PRO 44 HG2 0.00 0.19 0.14 -0.04 2.03 2.32 2zwoA1 PRO 44 HG3 0.02 0.11 0.05 -0.04 2.03 2.17 2zwoA1 PRO 44 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 2zwoA1 PRO 44 HD3 0.00 0.19 -0.18 -0.04 3.65 3.63 2zwoA1 ALA 45 H 0.03 0.36 0.05 -0.55 8.40 8.29 2zwoA1 ALA 45 HA 0.05 0.05 0.34 -0.75 4.34 4.03 2zwoA1 ALA 45 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 2zwoA1 ASN 46 H 0.02 0.16 -0.18 -0.55 8.53 7.99 2zwoA1 ASN 46 HA 0.02 0.09 0.49 -0.75 4.76 4.61 2zwoA1 ASN 46 HB2 0.01 0.04 -0.10 -0.04 2.88 2.79 2zwoA1 ASN 46 HB3 0.01 0.02 0.09 -0.04 2.79 2.87 2zwoA1 ASN 46 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 2zwoA1 ASN 46 HD22 0.01 0.04 -0.09 -0.04 7.74 7.66 2zwoA1 ALA 47 H 0.03 0.50 -0.41 -0.55 8.40 7.97 2zwoA1 ALA 47 HA 0.02 0.10 0.66 -0.75 4.34 4.37 2zwoA1 ALA 47 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 2zwoA1 VAL 48 H 0.05 0.38 -0.25 -0.55 8.24 7.87 2zwoA1 VAL 48 HA 0.05 0.02 0.22 -0.75 4.13 3.66 2zwoA1 VAL 48 HB 0.10 0.10 0.05 -0.04 2.12 2.33 2zwoA1 VAL 48 HG13 0.14 -0.01 -0.12 -0.04 0.97 0.93 2zwoA1 VAL 48 HG23 0.13 0.01 -0.03 -0.04 0.95 1.02 2zwoA1 GLY 49 H 0.04 0.14 -0.52 -0.55 8.43 7.55 2zwoA1 GLY 49 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 2zwoA1 GLY 49 HA3 0.03 0.06 0.19 -0.51 4.01 3.77 2zwoA1 LYS 50 H 0.02 0.11 -0.11 -0.55 8.42 7.89 2zwoA1 LYS 50 HA 0.02 0.03 0.38 -0.75 4.32 3.99 2zwoA1 LYS 50 HB2 0.02 0.06 0.23 -0.04 1.87 2.15 2zwoA1 LYS 50 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 2zwoA1 LYS 50 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 2zwoA1 LYS 50 HG3 0.01 -0.03 0.06 -0.04 1.46 1.45 2zwoA1 LYS 50 HD2 0.01 0.01 0.12 -0.04 1.69 1.79 2zwoA1 LYS 50 HD3 0.01 0.03 0.06 -0.04 1.68 1.73 2zwoA1 LYS 50 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2zwoA1 LYS 50 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2zwoA1 LEU 51 H 0.03 0.73 -0.13 -0.55 8.37 8.45 2zwoA1 LEU 51 HA 0.05 -0.05 0.23 -0.75 4.35 3.83 2zwoA1 LEU 51 HB2 0.03 0.11 0.02 -0.04 1.64 1.75 2zwoA1 LEU 51 HB3 0.02 0.09 0.04 -0.04 1.64 1.75 2zwoA1 LEU 51 HG 0.04 -0.03 -0.06 -0.04 1.64 1.55 2zwoA1 LEU 51 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2zwoA1 LEU 51 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 2zwoA1 LYS 52 H 0.02 0.42 -0.27 -0.55 8.42 8.03 2zwoA1 LYS 52 HA 0.00 -0.09 0.31 -0.75 4.32 3.79 2zwoA1 LYS 52 HB2 0.02 0.11 0.15 -0.04 1.87 2.11 2zwoA1 LYS 52 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 2zwoA1 LYS 52 HG2 -0.01 -0.12 0.00 -0.04 1.46 1.30 2zwoA1 LYS 52 HG3 0.02 -0.06 0.00 -0.04 1.46 1.37 2zwoA1 LYS 52 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 2zwoA1 LYS 52 HD3 0.01 0.14 -0.02 -0.04 1.68 1.77 2zwoA1 LYS 52 HE2 -0.01 -0.02 -0.14 -0.04 2.99 2.78 2zwoA1 LYS 52 HE3 0.00 -0.09 -0.02 -0.04 2.99 2.85 2zwoA1 LYS 53 H 0.02 0.28 -0.13 -0.55 8.42 8.04 2zwoA1 LYS 53 HA 0.03 0.35 0.14 -0.75 4.32 4.09 2zwoA1 LYS 53 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 2zwoA1 LYS 53 HB3 0.02 -0.10 0.17 -0.04 1.79 1.84 2zwoA1 LYS 53 HG2 0.02 -0.11 0.05 -0.04 1.46 1.37 2zwoA1 LYS 53 HG3 0.03 0.17 0.06 -0.04 1.46 1.68 2zwoA1 LYS 53 HD2 0.02 0.05 0.06 -0.04 1.69 1.78 2zwoA1 LYS 53 HD3 0.01 -0.08 0.03 -0.04 1.68 1.60 2zwoA1 LYS 53 HE2 0.02 0.05 0.05 -0.04 2.99 3.07 2zwoA1 LYS 53 HE3 0.01 -0.07 0.03 -0.04 2.99 2.92 2zwoA1 MET 54 H 0.05 0.32 0.01 -0.55 8.47 8.31 2zwoA1 MET 54 HA 0.04 0.06 0.57 -0.75 4.52 4.43 2zwoA1 MET 54 HB2 0.13 0.14 0.10 -0.04 2.15 2.48 2zwoA1 MET 54 HB3 0.13 0.04 0.00 -0.04 2.03 2.17 2zwoA1 MET 54 HG2 0.01 -0.05 0.03 -0.04 2.63 2.57 2zwoA1 MET 54 HG3 0.03 0.04 0.02 -0.04 2.56 2.60 2zwoA1 MET 54 HE3 0.01 0.06 -0.16 -0.04 2.10 1.97 2zwoA1 PRO 55 HA 0.06 0.16 0.74 -0.51 4.44 4.89 2zwoA1 PRO 55 HB2 0.03 0.01 0.01 -0.04 2.28 2.29 2zwoA1 PRO 55 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2zwoA1 PRO 55 HG2 -0.01 0.10 0.06 -0.04 2.03 2.14 2zwoA1 PRO 55 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2zwoA1 PRO 55 HD2 -0.00 0.00 0.22 -0.04 3.68 3.86 2zwoA1 PRO 55 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 2zwoA1 GLY 56 H 0.13 0.04 -0.28 -0.55 8.43 7.77 2zwoA1 GLY 56 HA2 0.06 0.25 0.22 -0.51 4.01 4.04 2zwoA1 GLY 56 HA3 0.06 -0.03 0.28 -0.51 4.01 3.81 2zwoA1 VAL 57 H 0.14 0.32 -0.71 -0.55 8.24 7.45 2zwoA1 VAL 57 HA -0.05 0.01 0.49 -0.75 4.13 3.83 2zwoA1 VAL 57 HB 0.06 0.26 0.02 -0.04 2.12 2.42 2zwoA1 VAL 57 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.65 2zwoA1 VAL 57 HG23 0.17 -0.02 -0.14 -0.04 0.95 0.92 2zwoA1 GLU 58 H -0.04 0.45 0.13 -0.55 8.60 8.59 2zwoA1 GLU 58 HA -0.00 0.23 0.78 -0.75 4.29 4.54 2zwoA1 GLU 58 HB2 -0.02 -0.01 -0.08 -0.04 2.09 1.95 2zwoA1 GLU 58 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 2zwoA1 GLU 58 HG2 0.01 -0.01 -0.12 -0.04 2.34 2.17 2zwoA1 GLU 58 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.26 2zwoA1 LYS 59 H -0.06 0.29 0.08 -0.55 8.42 8.18 2zwoA1 LYS 59 HA -0.03 0.15 0.58 -0.75 4.32 4.27 2zwoA1 LYS 59 HB2 -0.02 0.15 -0.25 -0.04 1.87 1.72 2zwoA1 LYS 59 HB3 -0.03 -0.14 0.02 -0.04 1.79 1.60 2zwoA1 LYS 59 HG2 -0.02 -0.05 -0.18 -0.04 1.46 1.17 2zwoA1 LYS 59 HG3 -0.01 0.07 0.13 -0.04 1.46 1.61 2zwoA1 LYS 59 HD2 0.01 0.06 -0.01 -0.04 1.69 1.71 2zwoA1 LYS 59 HD3 0.02 -0.15 -0.03 -0.04 1.68 1.48 2zwoA1 LYS 59 HE2 0.02 0.05 0.03 -0.04 2.99 3.04 2zwoA1 LYS 59 HE3 0.02 0.07 0.04 -0.04 2.99 3.07 2zwoA1 VAL 60 H -0.07 0.28 0.12 -0.55 8.24 8.02 2zwoA1 VAL 60 HA -0.16 0.16 0.93 -0.75 4.13 4.31 2zwoA1 VAL 60 HB -0.14 0.01 0.10 -0.04 2.12 2.05 2zwoA1 VAL 60 HG13 -0.36 -0.02 -0.20 -0.04 0.97 0.35 2zwoA1 VAL 60 HG23 -0.07 0.03 -0.19 -0.04 0.95 0.68 2zwoA1 GLU 61 H -0.24 0.44 0.16 -0.55 8.60 8.42 2zwoA1 GLU 61 HA -0.24 0.16 0.93 -0.75 4.29 4.38 2zwoA1 GLU 61 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 2zwoA1 GLU 61 HB3 0.11 0.01 0.10 -0.04 1.99 2.18 2zwoA1 GLU 61 HG2 0.03 0.11 0.08 -0.04 2.34 2.53 2zwoA1 GLU 61 HG3 0.00 0.02 -0.29 -0.04 2.34 2.03 2zwoA1 PHE 62 H -0.23 0.15 0.15 -0.55 8.34 7.86 2zwoA1 PHE 62 HA -0.09 0.19 0.82 -0.75 4.62 4.79 2zwoA1 PHE 62 HB2 -0.12 -0.03 0.06 -0.04 3.15 3.02 2zwoA1 PHE 62 HB3 -0.12 0.05 0.09 -0.04 3.06 3.04 2zwoA1 PHE 62 HD2 0.00 0.02 0.03 -0.04 7.28 7.30 2zwoA1 PHE 62 HE2 0.01 0.04 -0.05 -0.04 7.38 7.33 2zwoA1 PHE 62 HZ 0.01 0.04 -0.07 -0.04 7.32 7.26 2zwoA1 ASP 63 H 0.02 0.36 0.21 -0.55 8.40 8.44 2zwoA1 ASP 63 HA -0.05 -0.03 0.60 -0.75 4.63 4.39 2zwoA1 ASP 63 HB2 0.00 0.16 -0.04 -0.04 2.71 2.79 2zwoA1 ASP 63 HB3 0.01 0.05 0.17 -0.04 2.70 2.89 2zwoA1 HIS 64 H -0.30 0.06 0.18 -0.55 8.41 7.80 2zwoA1 HIS 64 HA -0.14 0.21 0.53 -0.75 4.63 4.48 2zwoA1 HIS 64 HB2 -1.46 -0.06 0.10 -0.04 3.26 1.80 2zwoA1 HIS 64 HB3 -0.61 0.07 0.15 -0.04 3.20 2.77 2zwoA1 HIS 64 HD2 -0.08 0.07 -0.16 -0.04 6.97 6.76 2zwoA1 HIS 64 HE1 0.05 0.00 -0.01 -0.04 7.75 7.75 2zwoA1 GLN 65 H 0.00 0.15 0.19 -0.55 8.47 8.27 2zwoA1 GLN 65 HA 0.14 0.21 0.94 -0.75 4.36 4.90 2zwoA1 GLN 65 HB2 0.05 -0.00 0.18 -0.04 2.15 2.33 2zwoA1 GLN 65 HB3 0.06 0.06 0.15 -0.04 2.02 2.25 2zwoA1 GLN 65 HG2 0.04 0.00 -0.03 -0.04 2.40 2.38 2zwoA1 GLN 65 HG3 0.03 0.02 0.01 -0.04 2.39 2.42 2zwoA1 GLN 65 HE21 0.05 -0.10 -0.07 -0.04 6.97 6.81 2zwoA1 GLN 65 HE22 0.04 0.14 -0.22 -0.04 7.69 7.61 2zwoA1 ALA 66 H 0.19 0.73 0.34 -0.55 8.40 9.11 2zwoA1 ALA 66 HA 0.19 0.26 0.57 -0.75 4.34 4.60 2zwoA1 ALA 66 HB3 0.11 -0.03 -0.14 -0.04 1.41 1.31 2zwoA1 VAL 67 H 0.04 0.48 0.36 -0.55 8.24 8.58 2zwoA1 VAL 67 HA -0.01 0.21 1.12 -0.75 4.13 4.70 2zwoA1 VAL 67 HB 0.02 -0.07 -0.26 -0.04 2.12 1.77 2zwoA1 VAL 67 HG13 0.00 0.07 0.03 -0.04 0.97 1.03 2zwoA1 VAL 67 HG23 -0.02 0.00 0.08 -0.04 0.95 0.97 2zwoA1 LEU 68 H -0.10 0.54 0.34 -0.55 8.37 8.59 2zwoA1 LEU 68 HA -0.14 0.17 0.91 -0.75 4.35 4.54 2zwoA1 LEU 68 HB2 -1.11 -0.07 0.16 -0.04 1.64 0.58 2zwoA1 LEU 68 HB3 -0.34 -0.01 0.25 -0.04 1.64 1.50 2zwoA1 LEU 68 HG -0.31 0.04 -0.12 -0.04 1.64 1.21 2zwoA1 LEU 68 HD13 -0.34 -0.05 0.03 -0.04 0.93 0.53 2zwoA1 LEU 68 HD23 -0.11 0.02 0.13 -0.04 0.89 0.89 2zwoA1 LEU 69 H 0.06 0.30 0.27 -0.55 8.37 8.45 2zwoA1 LEU 69 HA -0.00 0.24 0.50 -0.75 4.35 4.34 2zwoA1 LEU 69 HB2 0.08 0.05 -0.13 -0.04 1.64 1.59 2zwoA1 LEU 69 HB3 0.05 -0.20 0.08 -0.04 1.64 1.54 2zwoA1 LEU 69 HG 0.02 0.13 -0.18 -0.04 1.64 1.57 2zwoA1 LEU 69 HD13 0.04 -0.03 -0.28 -0.04 0.93 0.62 2zwoA1 LEU 69 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 2zwoA1 GLY 70 H 0.18 0.26 -0.01 -0.55 8.43 8.31 2zwoA1 GLY 70 HA2 -0.03 0.33 1.12 -0.51 4.01 4.92 2zwoA1 GLY 70 HA3 0.08 -0.07 0.17 -0.51 4.01 3.68 2zwoA1 LYS 71 H -0.15 0.58 0.44 -0.55 8.42 8.74 2zwoA1 LYS 71 HA -0.10 0.14 0.76 -0.75 4.32 4.37 2zwoA1 LYS 71 HB2 -0.29 -0.03 -0.01 -0.04 1.87 1.50 2zwoA1 LYS 71 HB3 -0.26 0.12 0.01 -0.04 1.79 1.62 2zwoA1 LYS 71 HG2 -0.13 -0.06 -0.35 -0.04 1.46 0.87 2zwoA1 LYS 71 HG3 -0.17 -0.00 -0.07 -0.04 1.46 1.18 2zwoA1 LYS 71 HD2 -0.11 0.01 0.05 -0.04 1.69 1.60 2zwoA1 LYS 71 HD3 -0.08 0.07 0.11 -0.04 1.68 1.73 2zwoA1 LYS 71 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2zwoA1 LYS 71 HE3 -0.05 -0.00 0.02 -0.04 2.99 2.91 2zwoA1 PRO 72 HA -0.20 0.07 0.54 -0.51 4.44 4.34 2zwoA1 PRO 72 HB2 -0.18 0.08 0.02 -0.04 2.28 2.16 2zwoA1 PRO 72 HB3 -0.15 0.04 0.11 -0.04 2.02 1.98 2zwoA1 PRO 72 HG2 -0.10 0.07 0.09 -0.04 2.03 2.05 2zwoA1 PRO 72 HG3 -0.08 0.05 0.08 -0.04 2.03 2.03 2zwoA1 PRO 72 HD2 -0.17 0.13 0.21 -0.04 3.68 3.81 2zwoA1 PRO 72 HD3 -0.09 0.14 0.23 -0.04 3.65 3.89 2zwoA1 SER 73 H -0.18 0.53 0.35 -0.55 8.46 8.62 2zwoA1 SER 73 HA -0.48 0.06 0.27 -0.75 4.49 3.58 2zwoA1 SER 73 HB2 -0.07 0.11 -0.34 -0.04 3.95 3.61 2zwoA1 SER 73 HB3 -0.03 0.00 -0.58 -0.04 3.93 3.29 2zwoA1 TRP 74 H -0.56 0.07 0.11 -0.55 7.97 7.04 2zwoA1 TRP 74 HA 0.01 0.15 0.54 -0.75 4.62 4.58 2zwoA1 TRP 74 HB2 0.03 -0.07 0.05 -0.04 3.23 3.21 2zwoA1 TRP 74 HB3 0.02 0.06 0.03 -0.04 3.23 3.30 2zwoA1 TRP 74 HD1 0.07 -0.04 0.05 -0.04 7.22 7.25 2zwoA1 TRP 74 HE1 0.09 -0.02 0.01 -0.04 10.20 10.24 2zwoA1 TRP 74 HE3 0.01 0.03 0.00 -0.04 7.59 7.58 2zwoA1 TRP 74 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.40 2zwoA1 TRP 74 HZ3 -0.00 0.01 -0.01 -0.04 7.13 7.09 2zwoA1 TRP 74 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 2zwoA1 LEU 75 H 0.22 0.02 -0.06 -0.55 8.37 8.00 2zwoA1 LEU 75 HA 0.10 0.26 0.73 -0.75 4.35 4.69 2zwoA1 LEU 75 HB2 0.10 -0.07 0.16 -0.04 1.64 1.79 2zwoA1 LEU 75 HB3 0.08 0.14 0.10 -0.04 1.64 1.92 2zwoA1 LEU 75 HG 0.17 -0.14 0.00 -0.04 1.64 1.63 2zwoA1 LEU 75 HD13 0.07 -0.00 0.02 -0.04 0.93 0.98 2zwoA1 LEU 75 HD23 0.07 0.03 -0.00 -0.04 0.89 0.95 2zwoA1 GLY 76 H 0.01 0.31 -0.33 -0.55 8.43 7.89 2zwoA1 GLY 76 HA2 0.00 0.00 0.32 -0.51 4.01 3.82 2zwoA1 GLY 76 HA3 0.04 0.07 0.09 -0.51 4.01 3.69 2zwoA1 GLY 77 H 0.04 0.22 0.14 -0.55 8.43 8.29 2zwoA1 GLY 77 HA2 0.01 0.00 0.11 -0.51 4.01 3.62 2zwoA1 GLY 77 HA3 0.03 0.11 -0.18 -0.51 4.01 3.46 2zwoA1 GLY 78 H 0.03 0.12 0.02 -0.55 8.43 8.06 2zwoA1 GLY 78 HA2 0.08 0.20 0.46 -0.51 4.01 4.24 2zwoA1 GLY 78 HA3 0.07 0.07 0.29 -0.51 4.01 3.94 2zwoA1 SER 79 H 0.10 0.13 0.07 -0.55 8.46 8.21 2zwoA1 SER 79 HA -0.08 0.08 0.70 -0.75 4.49 4.43 2zwoA1 SER 79 HB2 -0.60 -0.03 0.06 -0.04 3.95 3.35 2zwoA1 SER 79 HB3 -0.19 0.00 0.11 -0.04 3.93 3.82 2zwoA1 THR 80 H -0.04 0.15 0.18 -0.55 8.28 8.03 2zwoA1 THR 80 HA 0.01 0.06 -0.15 -0.75 4.39 3.55 2zwoA1 THR 80 HB 0.00 0.01 0.14 -0.04 4.32 4.43 2zwoA1 THR 80 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.16 2zwoA1 GLN 81 H -0.04 0.13 -0.14 -0.55 8.47 7.87 2zwoA1 GLN 81 HA -0.01 0.21 0.63 -0.75 4.36 4.43 2zwoA1 GLN 81 HB2 -0.01 -0.14 -0.25 -0.04 2.15 1.72 2zwoA1 GLN 81 HB3 -0.02 0.03 -0.15 -0.04 2.02 1.84 2zwoA1 GLN 81 HG2 -0.00 0.00 -0.13 -0.04 2.40 2.23 2zwoA1 GLN 81 HG3 -0.00 0.06 -0.08 -0.04 2.39 2.32 2zwoA1 GLN 81 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 2zwoA1 GLN 81 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 2zwoA1 PRO 82 HA -0.01 0.11 0.73 -0.51 4.44 4.75 2zwoA1 PRO 82 HB2 0.00 0.03 0.25 -0.04 2.28 2.52 2zwoA1 PRO 82 HB3 0.00 0.00 0.12 -0.04 2.02 2.11 2zwoA1 PRO 82 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 2zwoA1 PRO 82 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2zwoA1 PRO 82 HD2 -0.00 0.09 0.04 -0.04 3.68 3.76 2zwoA1 PRO 82 HD3 -0.00 0.14 0.15 -0.04 3.65 3.90 2zwoA1 ALA 83 H -0.03 0.38 -0.62 -0.55 8.40 7.58 2zwoA1 ALA 83 HA -0.01 0.40 0.12 -0.75 4.34 4.09 2zwoA1 ALA 83 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 2zwoA1 GLN 84 H -0.01 0.15 -0.23 -0.55 8.47 7.84 2zwoA1 GLN 84 HA -0.05 0.16 0.08 -0.75 4.36 3.79 2zwoA1 GLN 84 HB2 -0.00 0.03 -0.18 -0.04 2.15 1.95 2zwoA1 GLN 84 HB3 0.02 -0.08 -0.02 -0.04 2.02 1.89 2zwoA1 GLN 84 HG2 0.03 -0.10 -0.45 -0.04 2.40 1.83 2zwoA1 GLN 84 HG3 -0.01 0.19 -0.29 -0.04 2.39 2.23 2zwoA1 GLN 84 HE21 0.03 -0.09 -0.00 -0.04 6.97 6.87 2zwoA1 GLN 84 HE22 0.08 -0.08 -0.14 -0.04 7.69 7.52 2zwoA1 THR 85 H -0.07 0.78 0.25 -0.55 8.28 8.69 2zwoA1 THR 85 HA 0.01 0.08 0.72 -0.75 4.39 4.45 2zwoA1 THR 85 HB -0.06 0.03 0.08 -0.04 4.32 4.33 2zwoA1 THR 85 HG23 0.03 -0.03 -0.24 -0.04 1.22 0.93 2zwoA1 ILE 86 H 0.05 0.15 -0.02 -0.55 8.25 7.88 2zwoA1 ILE 86 HA 0.07 0.29 1.01 -0.75 4.18 4.80 2zwoA1 ILE 86 HB 0.07 -0.05 0.09 -0.04 1.89 1.96 2zwoA1 ILE 86 HG12 0.15 0.12 -0.21 -0.04 1.49 1.51 2zwoA1 ILE 86 HG13 0.09 -0.02 -0.23 -0.04 1.21 1.00 2zwoA1 ILE 86 HG23 0.10 0.02 -0.12 -0.04 0.93 0.89 2zwoA1 ILE 86 HD13 0.14 -0.00 -0.07 -0.04 0.88 0.90 2zwoA1 PRO 87 HA 0.09 0.04 0.46 -0.51 4.44 4.52 2zwoA1 PRO 87 HB2 -0.06 -0.15 0.12 -0.04 2.28 2.15 2zwoA1 PRO 87 HB3 -0.01 -0.02 0.22 -0.04 2.02 2.17 2zwoA1 PRO 87 HG2 -0.03 0.15 0.14 -0.04 2.03 2.25 2zwoA1 PRO 87 HG3 -0.00 0.01 0.00 -0.04 2.03 1.99 2zwoA1 PRO 87 HD2 0.05 0.17 0.27 -0.04 3.68 4.13 2zwoA1 PRO 87 HD3 0.02 0.47 0.15 -0.04 3.65 4.25 2zwoA1 TRP 88 H 0.31 0.17 0.24 -0.55 7.97 8.15 2zwoA1 TRP 88 HA 0.03 0.13 0.43 -0.75 4.62 4.46 2zwoA1 TRP 88 HB2 0.02 0.04 0.13 -0.04 3.23 3.38 2zwoA1 TRP 88 HB3 0.03 0.05 0.21 -0.04 3.23 3.48 2zwoA1 TRP 88 HD1 0.05 0.03 0.19 -0.04 7.22 7.44 2zwoA1 TRP 88 HE1 0.06 0.34 0.11 -0.04 10.20 10.67 2zwoA1 TRP 88 HE3 0.00 0.00 -0.21 -0.04 7.59 7.34 2zwoA1 TRP 88 HZ2 0.04 0.05 0.03 -0.04 7.44 7.52 2zwoA1 TRP 88 HZ3 -0.02 0.09 -0.12 -0.04 7.13 7.04 2zwoA1 TRP 88 HH2 -0.01 0.01 -0.40 -0.04 7.19 6.74 2zwoA1 GLY 89 H -0.82 0.09 -0.26 -0.55 8.43 6.88 2zwoA1 GLY 89 HA2 -0.91 0.06 0.36 -0.51 4.01 3.01 2zwoA1 GLY 89 HA3 -0.82 0.07 0.24 -0.51 4.01 2.98 2zwoA1 ILE 90 H -0.04 0.22 -0.25 -0.55 8.25 7.63 2zwoA1 ILE 90 HA 0.11 0.08 0.45 -0.75 4.18 4.06 2zwoA1 ILE 90 HB 0.08 0.06 0.03 -0.04 1.89 2.02 2zwoA1 ILE 90 HG12 0.01 -0.16 0.09 -0.04 1.49 1.39 2zwoA1 ILE 90 HG13 0.07 0.32 0.07 -0.04 1.21 1.64 2zwoA1 ILE 90 HG23 0.24 -0.00 -0.20 -0.04 0.93 0.93 2zwoA1 ILE 90 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 2zwoA1 GLU 91 H 0.04 0.29 -0.28 -0.55 8.60 8.12 2zwoA1 GLU 91 HA -0.03 -0.01 0.40 -0.75 4.29 3.89 2zwoA1 GLU 91 HB2 0.06 0.03 0.09 -0.04 2.09 2.22 2zwoA1 GLU 91 HB3 0.11 0.09 0.17 -0.04 1.99 2.31 2zwoA1 GLU 91 HG2 0.04 0.00 0.03 -0.04 2.34 2.37 2zwoA1 GLU 91 HG3 0.01 -0.01 0.07 -0.04 2.34 2.36 2zwoA1 ARG 92 H 0.08 0.52 -0.00 -0.55 8.46 8.51 2zwoA1 ARG 92 HA 0.09 0.04 0.27 -0.75 4.34 3.99 2zwoA1 ARG 92 HB2 0.41 -0.03 0.10 -0.04 1.90 2.33 2zwoA1 ARG 92 HB3 -0.00 0.01 0.20 -0.04 1.80 1.98 2zwoA1 ARG 92 HG2 0.28 -0.10 -0.04 -0.04 1.67 1.77 2zwoA1 ARG 92 HG3 0.07 0.10 -0.13 -0.04 1.67 1.66 2zwoA1 ARG 92 HD2 0.12 0.02 0.10 -0.04 3.22 3.42 2zwoA1 ARG 92 HD3 0.26 -0.03 0.00 -0.04 3.22 3.41 2zwoA1 VAL 93 H -0.00 0.32 -0.32 -0.55 8.24 7.70 2zwoA1 VAL 93 HA 0.01 0.39 0.58 -0.75 4.13 4.36 2zwoA1 VAL 93 HB 0.05 0.10 0.12 -0.04 2.12 2.35 2zwoA1 VAL 93 HG13 0.11 -0.00 0.00 -0.04 0.97 1.04 2zwoA1 VAL 93 HG23 -0.04 -0.02 0.04 -0.04 0.95 0.89 2zwoA1 LYS 94 H -0.01 0.35 -0.33 -0.55 8.42 7.87 2zwoA1 LYS 94 HA -0.07 0.14 0.42 -0.75 4.32 4.06 2zwoA1 LYS 94 HB2 -0.03 -0.22 0.06 -0.04 1.87 1.64 2zwoA1 LYS 94 HB3 -0.05 -0.05 0.19 -0.04 1.79 1.84 2zwoA1 LYS 94 HG2 -0.00 0.20 -0.19 -0.04 1.46 1.42 2zwoA1 LYS 94 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 2zwoA1 LYS 94 HD2 -0.02 -0.09 0.04 -0.04 1.69 1.57 2zwoA1 LYS 94 HD3 -0.03 0.12 0.11 -0.04 1.68 1.83 2zwoA1 LYS 94 HE2 0.02 0.15 0.05 -0.04 2.99 3.16 2zwoA1 LYS 94 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 2zwoA1 ALA 95 H -0.11 0.34 0.10 -0.55 8.40 8.19 2zwoA1 ALA 95 HA -0.10 0.10 0.75 -0.75 4.34 4.34 2zwoA1 ALA 95 HB3 0.11 0.09 0.09 -0.04 1.41 1.67 2zwoA1 PRO 96 HA -3.38 0.15 0.15 -0.51 4.44 0.85 2zwoA1 PRO 96 HB2 -0.45 -0.00 0.09 -0.04 2.28 1.87 2zwoA1 PRO 96 HB3 -0.76 0.06 0.06 -0.04 2.02 1.34 2zwoA1 PRO 96 HG2 -0.23 0.01 -0.03 -0.04 2.03 1.74 2zwoA1 PRO 96 HG3 -0.52 0.11 -0.04 -0.04 2.03 1.54 2zwoA1 PRO 96 HD2 -0.28 0.07 0.13 -0.04 3.68 3.56 2zwoA1 PRO 96 HD3 -0.23 0.17 0.13 -0.04 3.65 3.68 2zwoA1 SER 97 H -0.38 0.10 -0.38 -0.55 8.46 7.24 2zwoA1 SER 97 HA -0.19 0.06 0.03 -0.75 4.49 3.63 2zwoA1 SER 97 HB2 -0.10 0.02 0.08 -0.04 3.95 3.91 2zwoA1 SER 97 HB3 -0.14 -0.03 0.03 -0.04 3.93 3.75 2zwoA1 VAL 98 H -0.33 0.43 -0.31 -0.55 8.24 7.48 2zwoA1 VAL 98 HA -0.04 0.02 0.38 -0.75 4.13 3.74 2zwoA1 VAL 98 HB -0.03 0.24 0.12 -0.04 2.12 2.40 2zwoA1 VAL 98 HG13 0.09 0.02 0.01 -0.04 0.97 1.04 2zwoA1 VAL 98 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.77 2zwoA1 TRP 99 H -0.23 0.51 -0.19 -0.55 7.97 7.52 2zwoA1 TRP 99 HA 0.00 0.36 -0.08 -0.75 4.62 4.15 2zwoA1 TRP 99 HB2 0.00 0.06 0.04 -0.04 3.23 3.29 2zwoA1 TRP 99 HB3 0.00 -0.09 -0.09 -0.04 3.23 3.01 2zwoA1 TRP 99 HD1 0.00 0.09 0.08 -0.04 7.22 7.35 2zwoA1 TRP 99 HE1 -0.00 0.55 0.08 -0.04 10.20 10.78 2zwoA1 TRP 99 HE3 0.00 -0.01 -0.01 -0.04 7.59 7.53 2zwoA1 TRP 99 HZ2 -0.01 0.12 -0.10 -0.04 7.44 7.41 2zwoA1 TRP 99 HZ3 -0.00 -0.04 -0.04 -0.04 7.13 7.00 2zwoA1 TRP 99 HH2 -0.01 -0.05 -0.10 -0.04 7.19 7.00 2zwoA1 SER 100 H 0.09 0.14 -0.36 -0.55 8.46 7.79 2zwoA1 SER 100 HA 0.11 0.08 0.39 -0.75 4.49 4.31 2zwoA1 SER 100 HB2 0.05 -0.01 0.06 -0.04 3.95 4.00 2zwoA1 SER 100 HB3 0.07 -0.05 0.03 -0.04 3.93 3.93 2zwoA1 ILE 101 H 0.06 0.20 -0.20 -0.55 8.25 7.76 2zwoA1 ILE 101 HA 0.03 0.03 0.64 -0.75 4.18 4.13 2zwoA1 ILE 101 HB 0.05 0.08 0.23 -0.04 1.89 2.20 2zwoA1 ILE 101 HG12 0.01 -0.02 0.02 -0.04 1.49 1.45 2zwoA1 ILE 101 HG13 0.02 -0.09 0.04 -0.04 1.21 1.14 2zwoA1 ILE 101 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 2zwoA1 ILE 101 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 2zwoA1 THR 102 H 0.10 0.43 0.11 -0.55 8.28 8.37 2zwoA1 THR 102 HA 0.07 0.16 0.24 -0.75 4.39 4.11 2zwoA1 THR 102 HB 0.06 0.18 -0.15 -0.04 4.32 4.36 2zwoA1 THR 102 HG23 0.09 -0.01 -0.13 -0.04 1.22 1.13 2zwoA1 ASP 103 H 0.04 0.11 0.08 -0.55 8.40 8.08 2zwoA1 ASP 103 HA 0.17 0.36 0.88 -0.75 4.63 5.28 2zwoA1 ASP 103 HB2 -0.43 -0.09 0.16 -0.04 2.71 2.31 2zwoA1 ASP 103 HB3 -0.14 0.11 0.03 -0.04 2.70 2.66 2zwoA1 GLY 104 H 0.04 0.13 -0.15 -0.55 8.43 7.91 2zwoA1 GLY 104 HA2 0.02 0.09 0.21 -0.51 4.01 3.82 2zwoA1 GLY 104 HA3 -0.02 0.18 0.59 -0.51 4.01 4.25 2zwoA1 SER 105 H -0.02 -0.08 -0.32 -0.55 8.46 7.49 2zwoA1 SER 105 HA -0.03 0.35 0.13 -0.75 4.49 4.18 2zwoA1 SER 105 HB2 -0.02 0.02 0.15 -0.04 3.95 4.06 2zwoA1 SER 105 HB3 -0.04 0.08 0.05 -0.04 3.93 3.98 2zwoA1 VAL 106 H -0.00 0.11 -0.83 -0.55 8.24 6.97 2zwoA1 VAL 106 HA 0.01 0.18 0.93 -0.75 4.13 4.49 2zwoA1 VAL 106 HB 0.06 0.05 0.08 -0.04 2.12 2.28 2zwoA1 VAL 106 HG13 0.05 0.04 -0.11 -0.04 0.97 0.90 2zwoA1 VAL 106 HG23 0.05 -0.00 -0.00 -0.04 0.95 0.95 2zwoA1 SER 107 H -0.01 0.13 0.15 -0.55 8.46 8.17 2zwoA1 SER 107 HA -0.04 0.22 0.17 -0.75 4.49 4.09 2zwoA1 SER 107 HB2 -0.02 0.02 0.06 -0.04 3.95 3.97 2zwoA1 SER 107 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 2zwoA1 VAL 108 H -0.16 -0.01 -0.15 -0.55 8.24 7.37 2zwoA1 VAL 108 HA -0.13 0.20 0.60 -0.75 4.13 4.04 2zwoA1 VAL 108 HB -0.40 -0.03 -0.01 -0.04 2.12 1.64 2zwoA1 VAL 108 HG13 -0.93 -0.01 -0.27 -0.04 0.97 -0.28 2zwoA1 VAL 108 HG23 -0.26 0.04 -0.34 -0.04 0.95 0.34 2zwoA1 ILE 109 H -0.13 0.28 -0.47 -0.55 8.25 7.38 2zwoA1 ILE 109 HA -0.12 0.06 0.72 -0.75 4.18 4.09 2zwoA1 ILE 109 HB -0.06 0.22 0.20 -0.04 1.89 2.20 2zwoA1 ILE 109 HG12 -0.14 -0.12 -0.12 -0.04 1.49 1.06 2zwoA1 ILE 109 HG13 -0.03 -0.06 -0.03 -0.04 1.21 1.05 2zwoA1 ILE 109 HG23 -0.05 -0.03 -0.10 -0.04 0.93 0.71 2zwoA1 ILE 109 HD13 -0.09 0.03 -0.25 -0.04 0.88 0.52 2zwoA1 GLN 110 H -0.14 0.19 0.24 -0.55 8.47 8.21 2zwoA1 GLN 110 HA -0.20 0.32 0.55 -0.75 4.36 4.28 2zwoA1 GLN 110 HB2 -0.54 -0.01 0.00 -0.04 2.15 1.56 2zwoA1 GLN 110 HB3 -0.89 -0.09 -0.11 -0.04 2.02 0.90 2zwoA1 GLN 110 HG2 -0.49 -0.08 -0.17 -0.04 2.40 1.62 2zwoA1 GLN 110 HG3 -0.20 0.12 -0.08 -0.04 2.39 2.18 2zwoA1 GLN 110 HE21 -0.05 0.12 -0.26 -0.04 6.97 6.73 2zwoA1 GLN 110 HE22 -0.03 -0.07 -0.18 -0.04 7.69 7.38 2zwoA1 VAL 111 H -0.16 0.69 0.24 -0.55 8.24 8.47 2zwoA1 VAL 111 HA -0.07 0.08 1.01 -0.75 4.13 4.40 2zwoA1 VAL 111 HB -0.05 0.05 0.08 -0.04 2.12 2.16 2zwoA1 VAL 111 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.63 2zwoA1 VAL 111 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.80 2zwoA1 ALA 112 H -0.00 0.76 0.36 -0.55 8.40 8.98 2zwoA1 ALA 112 HA 0.11 0.24 1.18 -0.75 4.34 5.11 2zwoA1 ALA 112 HB3 0.20 -0.00 0.04 -0.04 1.41 1.60 2zwoA1 VAL 113 H 0.07 0.73 0.31 -0.55 8.24 8.80 2zwoA1 VAL 113 HA 0.04 0.23 0.91 -0.75 4.13 4.55 2zwoA1 VAL 113 HB 0.02 -0.02 0.12 -0.04 2.12 2.20 2zwoA1 VAL 113 HG13 0.02 -0.04 -0.18 -0.04 0.97 0.72 2zwoA1 VAL 113 HG23 0.01 0.03 -0.27 -0.04 0.95 0.68 2zwoA1 LEU 114 H 0.04 0.53 0.29 -0.55 8.37 8.68 2zwoA1 LEU 114 HA 0.01 0.35 0.90 -0.75 4.35 4.86 2zwoA1 LEU 114 HB2 0.04 0.06 0.19 -0.04 1.64 1.88 2zwoA1 LEU 114 HB3 0.02 -0.08 0.01 -0.04 1.64 1.54 2zwoA1 LEU 114 HG 0.02 -0.01 -0.10 -0.04 1.64 1.50 2zwoA1 LEU 114 HD13 0.06 0.02 -0.36 -0.04 0.93 0.61 2zwoA1 LEU 114 HD23 0.04 0.00 -0.27 -0.04 0.89 0.62 2zwoA1 ASP 115 H 0.00 0.61 0.41 -0.55 8.40 8.87 2zwoA1 ASP 115 HA 0.04 0.15 0.62 -0.75 4.63 4.68 2zwoA1 ASP 115 HB2 0.06 0.12 -0.59 -0.04 2.71 2.25 2zwoA1 ASP 115 HB3 0.05 -0.06 0.09 -0.04 2.70 2.73 2zwoA1 THR 116 H 0.06 0.09 0.16 -0.55 8.28 8.05 2zwoA1 THR 116 HA -0.01 0.32 0.67 -0.75 4.39 4.61 2zwoA1 THR 116 HB -0.02 0.13 0.16 -0.04 4.32 4.55 2zwoA1 THR 116 HG23 -0.04 0.02 0.01 -0.04 1.22 1.17 2zwoA1 GLY 117 H 0.00 -0.03 -0.48 -0.55 8.43 7.37 2zwoA1 GLY 117 HA2 -0.03 0.17 0.12 -0.51 4.01 3.76 2zwoA1 GLY 117 HA3 -0.02 0.34 0.65 -0.51 4.01 4.47 2zwoA1 VAL 118 H 0.02 0.56 0.16 -0.55 8.24 8.43 2zwoA1 VAL 118 HA -0.02 0.02 0.49 -0.75 4.13 3.86 2zwoA1 VAL 118 HB 0.01 0.04 -0.20 -0.04 2.12 1.93 2zwoA1 VAL 118 HG13 0.08 0.02 -0.14 -0.04 0.97 0.89 2zwoA1 VAL 118 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.73 2zwoA1 ASP 119 H -0.05 0.16 -0.03 -0.55 8.40 7.92 2zwoA1 ASP 119 HA -0.18 0.12 0.74 -0.75 4.63 4.57 2zwoA1 ASP 119 HB2 -0.10 0.04 0.10 -0.04 2.71 2.71 2zwoA1 ASP 119 HB3 -0.03 0.03 0.14 -0.04 2.70 2.80 2zwoA1 TYR 120 H -0.43 0.27 0.04 -0.55 8.29 7.63 2zwoA1 TYR 120 HA -0.00 0.08 -0.04 -0.75 4.56 3.84 2zwoA1 TYR 120 HB2 -0.00 0.13 0.02 -0.04 3.06 3.16 2zwoA1 TYR 120 HB3 -0.02 0.02 -0.02 -0.04 2.98 2.92 2zwoA1 TYR 120 HD2 -0.02 0.09 -0.15 -0.04 7.15 7.03 2zwoA1 TYR 120 HE2 -0.02 0.07 -0.04 -0.04 6.85 6.82 2zwoA1 ASP 121 H -0.49 -0.02 -0.36 -0.55 8.40 6.99 2zwoA1 ASP 121 HA 0.05 0.30 0.75 -0.75 4.63 4.97 2zwoA1 ASP 121 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 2zwoA1 ASP 121 HB3 0.02 0.00 -0.08 -0.04 2.70 2.60 2zwoA1 HIS 122 H -0.00 0.43 -0.35 -0.55 8.41 7.94 2zwoA1 HIS 122 HA -0.10 0.08 0.50 -0.75 4.63 4.36 2zwoA1 HIS 122 HB2 -0.13 -0.02 0.16 -0.04 3.26 3.24 2zwoA1 HIS 122 HB3 -0.08 0.03 0.12 -0.04 3.20 3.22 2zwoA1 HIS 122 HD2 -0.19 -0.06 0.02 -0.04 6.97 6.70 2zwoA1 HIS 122 HE1 -0.20 0.09 -0.08 -0.04 7.75 7.52 2zwoA1 PRO 123 HA 0.04 0.13 0.41 -0.51 4.44 4.51 2zwoA1 PRO 123 HB2 0.06 0.03 0.03 -0.04 2.28 2.35 2zwoA1 PRO 123 HB3 0.01 0.07 0.13 -0.04 2.02 2.18 2zwoA1 PRO 123 HG2 -0.10 0.09 0.12 -0.04 2.03 2.09 2zwoA1 PRO 123 HG3 -0.08 0.10 0.14 -0.04 2.03 2.15 2zwoA1 PRO 123 HD2 -0.68 0.04 0.25 -0.04 3.68 3.25 2zwoA1 PRO 123 HD3 -0.30 0.14 0.31 -0.04 3.65 3.75 2zwoA1 ASP 124 H 0.75 0.00 -0.42 -0.55 8.40 8.19 2zwoA1 ASP 124 HA 0.08 0.27 0.70 -0.75 4.63 4.93 2zwoA1 ASP 124 HB2 0.34 -0.04 -0.07 -0.04 2.71 2.89 2zwoA1 ASP 124 HB3 0.00 -0.05 -0.07 -0.04 2.70 2.55 2zwoA1 LEU 125 H 0.11 0.22 -0.29 -0.55 8.37 7.85 2zwoA1 LEU 125 HA -0.05 0.28 0.68 -0.75 4.35 4.51 2zwoA1 LEU 125 HB2 0.01 0.04 -0.05 -0.04 1.64 1.60 2zwoA1 LEU 125 HB3 -0.03 0.02 -0.10 -0.04 1.64 1.49 2zwoA1 LEU 125 HG -0.41 -0.14 -0.16 -0.04 1.64 0.88 2zwoA1 LEU 125 HD13 -0.10 0.03 -0.08 -0.04 0.93 0.74 2zwoA1 LEU 125 HD23 -0.15 0.06 -0.11 -0.04 0.89 0.66 2zwoA1 ALA 126 H 0.06 0.53 0.06 -0.55 8.40 8.50 2zwoA1 ALA 126 HA 0.06 0.14 0.13 -0.75 4.34 3.92 2zwoA1 ALA 126 HB3 0.05 -0.03 -0.04 -0.04 1.41 1.35 2zwoA1 ALA 127 H 0.02 0.06 -0.20 -0.55 8.40 7.73 2zwoA1 ALA 127 HA 0.02 0.10 0.67 -0.75 4.34 4.39 2zwoA1 ALA 127 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 2zwoA1 ASN 128 H 0.01 0.47 -0.29 -0.55 8.53 8.17 2zwoA1 ASN 128 HA 0.00 0.18 0.53 -0.75 4.76 4.71 2zwoA1 ASN 128 HB2 -0.03 -0.01 0.01 -0.04 2.88 2.81 2zwoA1 ASN 128 HB3 -0.03 0.10 0.11 -0.04 2.79 2.93 2zwoA1 ASN 128 HD21 -0.10 0.44 -0.10 -0.04 7.03 7.24 2zwoA1 ASN 128 HD22 -0.08 0.30 0.03 -0.04 7.74 7.94 2zwoA1 ILE 129 H 0.04 0.34 -0.27 -0.55 8.25 7.82 2zwoA1 ILE 129 HA 0.08 0.08 0.85 -0.75 4.18 4.44 2zwoA1 ILE 129 HB 0.08 0.21 0.18 -0.04 1.89 2.33 2zwoA1 ILE 129 HG12 0.05 -0.12 -0.10 -0.04 1.49 1.29 2zwoA1 ILE 129 HG13 0.03 0.06 -0.20 -0.04 1.21 1.07 2zwoA1 ILE 129 HG23 0.09 -0.04 -0.14 -0.04 0.93 0.79 2zwoA1 ILE 129 HD13 0.06 -0.04 -0.20 -0.04 0.88 0.66 2zwoA1 ALA 130 H 0.20 0.71 0.41 -0.55 8.40 9.18 2zwoA1 ALA 130 HA 0.13 0.13 0.43 -0.75 4.34 4.28 2zwoA1 ALA 130 HB3 0.25 0.02 -0.02 -0.04 1.41 1.61 2zwoA1 TRP 131 H 0.28 0.21 0.15 -0.55 7.97 8.07 2zwoA1 TRP 131 HA -0.06 0.10 0.59 -0.75 4.62 4.50 2zwoA1 TRP 131 HB2 -0.29 0.18 -0.27 -0.04 3.23 2.81 2zwoA1 TRP 131 HB3 -0.32 -0.10 -0.03 -0.04 3.23 2.74 2zwoA1 TRP 131 HD1 -0.11 0.01 0.08 -0.04 7.22 7.16 2zwoA1 TRP 131 HE1 -0.10 0.01 -0.05 -0.04 10.20 10.01 2zwoA1 TRP 131 HE3 -0.93 -0.03 -0.18 -0.04 7.59 6.41 2zwoA1 TRP 131 HZ2 -0.08 -0.02 -0.16 -0.04 7.44 7.13 2zwoA1 TRP 131 HZ3 -0.14 0.10 -0.32 -0.04 7.13 6.73 2zwoA1 TRP 131 HH2 -0.08 0.05 -0.22 -0.04 7.19 6.90 2zwoA1 CYS 132 H -0.22 0.26 0.04 -0.55 8.50 8.03 2zwoA1 CYS 132 HA -0.25 0.19 0.95 -0.75 4.58 4.71 2zwoA1 CYS 132 HB2 -0.06 0.02 -0.27 -0.04 2.97 2.62 2zwoA1 CYS 132 HB3 -0.17 0.01 0.08 -0.04 2.97 2.85 2zwoA1 VAL 133 H -0.52 0.76 0.34 -0.55 8.24 8.27 2zwoA1 VAL 133 HA -0.40 0.27 1.04 -0.75 4.13 4.28 2zwoA1 VAL 133 HB -0.44 -0.13 -0.31 -0.04 2.12 1.21 2zwoA1 VAL 133 HG13 -0.35 0.03 -0.10 -0.04 0.97 0.51 2zwoA1 VAL 133 HG23 -1.56 0.03 -0.18 -0.04 0.95 -0.80 2zwoA1 SER 134 H -0.16 0.69 0.34 -0.55 8.46 8.78 2zwoA1 SER 134 HA -0.11 0.08 0.94 -0.75 4.49 4.64 2zwoA1 SER 134 HB2 -0.08 0.16 -0.18 -0.04 3.95 3.81 2zwoA1 SER 134 HB3 -0.08 -0.07 0.05 -0.04 3.93 3.79 2zwoA1 THR 135 H -0.08 0.68 0.19 -0.55 8.28 8.52 2zwoA1 THR 135 HA -0.08 0.35 0.85 -0.75 4.39 4.75 2zwoA1 THR 135 HB -0.14 -0.08 0.02 -0.04 4.32 4.08 2zwoA1 THR 135 HG23 -0.10 -0.00 -0.30 -0.04 1.22 0.77 2zwoA1 LEU 136 H -0.05 0.14 -0.06 -0.55 8.37 7.85 2zwoA1 LEU 136 HA -0.02 -0.06 0.27 -0.75 4.35 3.78 2zwoA1 LEU 136 HB2 -0.03 0.07 0.04 -0.04 1.64 1.68 2zwoA1 LEU 136 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.53 2zwoA1 LEU 136 HG -0.03 0.09 -0.03 -0.04 1.64 1.62 2zwoA1 LEU 136 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.82 2zwoA1 LEU 136 HD23 -0.02 -0.02 -0.42 -0.04 0.89 0.39 2zwoA1 ARG 137 H -0.01 0.04 0.18 -0.55 8.46 8.12 2zwoA1 ARG 137 HA -0.01 -0.04 0.29 -0.75 4.34 3.82 2zwoA1 ARG 137 HB2 -0.02 0.18 0.01 -0.04 1.90 2.03 2zwoA1 ARG 137 HB3 -0.01 0.02 0.14 -0.04 1.80 1.91 2zwoA1 ARG 137 HG2 -0.01 -0.12 -0.04 -0.04 1.67 1.46 2zwoA1 ARG 137 HG3 -0.01 0.05 -0.20 -0.04 1.67 1.47 2zwoA1 ARG 137 HD2 -0.01 0.06 -0.00 -0.04 3.22 3.22 2zwoA1 ARG 137 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2zwoA1 GLY 138 H -0.05 0.30 -0.31 -0.55 8.43 7.83 2zwoA1 GLY 138 HA2 -0.10 -0.07 0.15 -0.51 4.01 3.47 2zwoA1 GLY 138 HA3 -0.02 0.12 0.49 -0.51 4.01 4.09 2zwoA1 LYS 139 H -0.03 0.29 -0.58 -0.55 8.42 7.55 2zwoA1 LYS 139 HA 0.04 0.20 0.93 -0.75 4.32 4.74 2zwoA1 LYS 139 HB2 -0.00 -0.02 -0.08 -0.04 1.87 1.73 2zwoA1 LYS 139 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 2zwoA1 LYS 139 HG2 -0.01 -0.01 -0.21 -0.04 1.46 1.18 2zwoA1 LYS 139 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 2zwoA1 LYS 139 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 2zwoA1 LYS 139 HD3 -0.01 0.06 -0.08 -0.04 1.68 1.61 2zwoA1 LYS 139 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 2zwoA1 LYS 139 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 2zwoA1 VAL 140 H 0.07 0.18 0.05 -0.55 8.24 7.98 2zwoA1 VAL 140 HA -0.04 0.18 0.74 -0.75 4.13 4.27 2zwoA1 VAL 140 HB 0.09 -0.01 0.15 -0.04 2.12 2.32 2zwoA1 VAL 140 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 2zwoA1 VAL 140 HG23 0.07 0.00 -0.04 -0.04 0.95 0.95 2zwoA1 SER 141 H -0.05 0.59 0.36 -0.55 8.46 8.80 2zwoA1 SER 141 HA -0.01 0.19 0.88 -0.75 4.49 4.80 2zwoA1 SER 141 HB2 -0.03 0.10 -0.03 -0.04 3.95 3.95 2zwoA1 SER 141 HB3 -0.05 0.00 0.07 -0.04 3.93 3.91 2zwoA1 THR 142 H -0.02 0.07 0.17 -0.55 8.28 7.95 2zwoA1 THR 142 HA -0.12 0.32 0.80 -0.75 4.39 4.64 2zwoA1 THR 142 HB 0.05 -0.03 -0.14 -0.04 4.32 4.16 2zwoA1 THR 142 HG23 0.05 -0.00 0.00 -0.04 1.22 1.22 2zwoA1 LYS 143 H -0.05 -0.05 0.06 -0.55 8.42 7.83 2zwoA1 LYS 143 HA -0.05 0.17 0.75 -0.75 4.32 4.43 2zwoA1 LYS 143 HB2 -0.04 -0.01 0.14 -0.04 1.87 1.93 2zwoA1 LYS 143 HB3 -0.03 -0.09 0.06 -0.04 1.79 1.69 2zwoA1 LYS 143 HG2 -0.02 0.09 0.08 -0.04 1.46 1.57 2zwoA1 LYS 143 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.47 2zwoA1 LYS 143 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 2zwoA1 LYS 143 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 2zwoA1 LYS 143 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 2zwoA1 LYS 143 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 2zwoA1 LEU 144 H -0.12 0.25 0.18 -0.55 8.37 8.14 2zwoA1 LEU 144 HA -0.26 0.13 0.38 -0.75 4.35 3.83 2zwoA1 LEU 144 HB2 -0.19 -0.01 0.14 -0.04 1.64 1.54 2zwoA1 LEU 144 HB3 -0.60 -0.01 0.04 -0.04 1.64 1.03 2zwoA1 LEU 144 HG -0.27 0.08 0.10 -0.04 1.64 1.50 2zwoA1 LEU 144 HD13 -0.30 0.01 0.02 -0.04 0.93 0.62 2zwoA1 LEU 144 HD23 -0.86 0.01 -0.01 -0.04 0.89 -0.01 2zwoA1 ARG 145 H -0.03 0.07 -0.27 -0.55 8.46 7.67 2zwoA1 ARG 145 HA 0.05 0.11 0.32 -0.75 4.34 4.06 2zwoA1 ARG 145 HB2 0.01 0.05 0.07 -0.04 1.90 1.99 2zwoA1 ARG 145 HB3 0.01 -0.02 0.07 -0.04 1.80 1.81 2zwoA1 ARG 145 HG2 -0.02 -0.10 -0.09 -0.04 1.67 1.42 2zwoA1 ARG 145 HG3 -0.01 0.05 -0.23 -0.04 1.67 1.44 2zwoA1 ARG 145 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 2zwoA1 ARG 145 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.15 2zwoA1 ASP 146 H -0.04 0.31 -0.41 -0.55 8.40 7.71 2zwoA1 ASP 146 HA -0.02 0.15 0.55 -0.75 4.63 4.56 2zwoA1 ASP 146 HB2 -0.05 0.03 -0.07 -0.04 2.71 2.57 2zwoA1 ASP 146 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.60 2zwoA1 CYS 147 H -0.05 0.32 -0.17 -0.55 8.50 8.04 2zwoA1 CYS 147 HA -0.07 0.08 0.41 -0.75 4.58 4.24 2zwoA1 CYS 147 HB2 -0.16 -0.04 -0.40 -0.04 2.97 2.33 2zwoA1 CYS 147 HB3 -0.14 0.09 -0.28 -0.04 2.97 2.60 2zwoA1 ALA 148 H 0.04 0.21 -0.41 -0.55 8.40 7.69 2zwoA1 ALA 148 HA 0.13 0.16 0.40 -0.75 4.34 4.28 2zwoA1 ALA 148 HB3 0.13 0.03 -0.02 -0.04 1.41 1.51 2zwoA1 ASP 149 H -0.01 0.16 -0.20 -0.55 8.40 7.80 2zwoA1 ASP 149 HA -0.03 0.38 0.25 -0.75 4.63 4.48 2zwoA1 ASP 149 HB2 -0.04 -0.06 -0.64 -0.04 2.71 1.92 2zwoA1 ASP 149 HB3 -0.09 0.06 -0.12 -0.04 2.70 2.51 2zwoA1 GLN 150 H -0.03 0.36 0.24 -0.55 8.47 8.50 2zwoA1 GLN 150 HA -0.04 0.22 0.89 -0.75 4.36 4.68 2zwoA1 GLN 150 HB2 -0.02 -0.07 0.12 -0.04 2.15 2.14 2zwoA1 GLN 150 HB3 -0.02 0.00 0.19 -0.04 2.02 2.15 2zwoA1 GLN 150 HG2 -0.02 0.18 0.01 -0.04 2.40 2.53 2zwoA1 GLN 150 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.34 2zwoA1 GLN 150 HE21 -0.01 -0.04 -0.14 -0.04 6.97 6.73 2zwoA1 GLN 150 HE22 -0.00 0.15 -0.18 -0.04 7.69 7.62 2zwoA1 ASN 151 H -0.06 -0.16 -0.20 -0.55 8.53 7.57 2zwoA1 ASN 151 HA -0.03 0.40 0.95 -0.75 4.76 5.32 2zwoA1 ASN 151 HB2 -0.03 0.19 -0.03 -0.04 2.88 2.97 2zwoA1 ASN 151 HB3 -0.02 -0.28 0.14 -0.04 2.79 2.59 2zwoA1 ASN 151 HD21 -0.03 0.04 -0.13 -0.04 7.03 6.87 2zwoA1 ASN 151 HD22 -0.03 0.29 -0.15 -0.04 7.74 7.81 2zwoA1 GLY 152 H -0.10 -0.08 0.01 -0.55 8.43 7.72 2zwoA1 GLY 152 HA2 -0.47 0.02 0.31 -0.51 4.01 3.36 2zwoA1 GLY 152 HA3 -0.73 0.37 0.77 -0.51 4.01 3.91 2zwoA1 HIS 153 H 0.08 0.14 -0.14 -0.55 8.41 7.94 2zwoA1 HIS 153 HA 0.04 0.16 0.24 -0.75 4.63 4.32 2zwoA1 HIS 153 HB2 -0.01 0.14 0.01 -0.04 3.26 3.36 2zwoA1 HIS 153 HB3 -0.02 -0.14 0.05 -0.04 3.20 3.05 2zwoA1 HIS 153 HD2 -0.05 0.15 -0.11 -0.04 6.97 6.92 2zwoA1 HIS 153 HE1 0.01 0.16 0.11 -0.04 7.75 7.98 2zwoA1 GLY 154 H 0.08 -0.02 -0.08 -0.55 8.43 7.86 2zwoA1 GLY 154 HA2 0.06 0.12 0.58 -0.51 4.01 4.25 2zwoA1 GLY 154 HA3 0.04 0.10 0.36 -0.51 4.01 4.00 2zwoA1 THR 155 H -0.04 -0.07 -0.32 -0.55 8.28 7.30 2zwoA1 THR 155 HA -0.05 0.06 0.39 -0.75 4.39 4.03 2zwoA1 THR 155 HB -0.13 0.22 -0.09 -0.04 4.32 4.28 2zwoA1 THR 155 HG23 -0.09 0.02 -0.38 -0.04 1.22 0.73 2zwoA1 HIS 156 H 0.09 0.35 -0.21 -0.55 8.41 8.09 2zwoA1 HIS 156 HA -0.01 0.24 0.59 -0.75 4.63 4.69 2zwoA1 HIS 156 HB2 0.07 0.05 0.07 -0.04 3.26 3.41 2zwoA1 HIS 156 HB3 -0.12 0.00 -0.01 -0.04 3.20 3.02 2zwoA1 HIS 156 HD2 0.12 0.05 -0.13 -0.04 6.97 6.95 2zwoA1 HIS 156 HE1 -0.02 -0.02 -0.14 -0.04 7.75 7.53 2zwoA1 VAL 157 H -0.01 0.57 -0.07 -0.55 8.24 8.18 2zwoA1 VAL 157 HA -0.02 0.07 0.41 -0.75 4.13 3.83 2zwoA1 VAL 157 HB -0.03 0.01 0.23 -0.04 2.12 2.28 2zwoA1 VAL 157 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 2zwoA1 VAL 157 HG23 -0.19 0.04 0.02 -0.04 0.95 0.79 2zwoA1 ILE 158 H -0.04 0.49 -0.31 -0.55 8.25 7.84 2zwoA1 ILE 158 HA -0.05 0.04 0.04 -0.75 4.18 3.46 2zwoA1 ILE 158 HB -0.05 0.00 0.04 -0.04 1.89 1.84 2zwoA1 ILE 158 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.39 2zwoA1 ILE 158 HG13 -0.01 -0.06 -0.05 -0.04 1.21 1.05 2zwoA1 ILE 158 HG23 -0.04 0.01 -0.23 -0.04 0.93 0.63 2zwoA1 ILE 158 HD13 -0.00 -0.02 -0.18 -0.04 0.88 0.63 2zwoA1 GLY 159 H -0.13 0.38 -0.21 -0.55 8.43 7.92 2zwoA1 GLY 159 HA2 -0.13 0.06 0.50 -0.51 4.01 3.93 2zwoA1 GLY 159 HA3 -0.17 -0.08 0.35 -0.51 4.01 3.60 2zwoA1 THR 160 H -0.19 0.58 -0.10 -0.55 8.28 8.02 2zwoA1 THR 160 HA -0.20 0.11 0.77 -0.75 4.39 4.31 2zwoA1 THR 160 HB -0.17 0.13 0.11 -0.04 4.32 4.34 2zwoA1 THR 160 HG23 -0.56 0.02 -0.14 -0.04 1.22 0.50 2zwoA1 ILE 161 H -0.11 0.32 -0.23 -0.55 8.25 7.69 2zwoA1 ILE 161 HA -0.08 0.05 0.78 -0.75 4.18 4.18 2zwoA1 ILE 161 HB -0.06 0.14 0.03 -0.04 1.89 1.97 2zwoA1 ILE 161 HG12 -0.05 0.15 0.03 -0.04 1.49 1.58 2zwoA1 ILE 161 HG13 -0.07 0.13 0.00 -0.04 1.21 1.24 2zwoA1 ILE 161 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.79 2zwoA1 ILE 161 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.64 2zwoA1 ALA 162 H -0.10 0.18 -0.05 -0.55 8.40 7.89 2zwoA1 ALA 162 HA -0.10 0.26 0.62 -0.75 4.34 4.36 2zwoA1 ALA 162 HB3 -0.06 0.02 -0.11 -0.04 1.41 1.22 2zwoA1 ALA 163 H -0.11 0.34 0.11 -0.55 8.40 8.20 2zwoA1 ALA 163 HA -0.10 0.15 0.63 -0.75 4.34 4.27 2zwoA1 ALA 163 HB3 -0.07 -0.08 -0.14 -0.04 1.41 1.07 2zwoA1 LEU 164 H -0.06 0.41 0.30 -0.55 8.37 8.47 2zwoA1 LEU 164 HA -0.14 0.22 0.27 -0.75 4.35 3.94 2zwoA1 LEU 164 HB2 -0.03 -0.12 0.11 -0.04 1.64 1.57 2zwoA1 LEU 164 HB3 -0.06 0.01 -0.08 -0.04 1.64 1.47 2zwoA1 LEU 164 HG -0.05 0.11 -0.01 -0.04 1.64 1.65 2zwoA1 LEU 164 HD13 -0.00 -0.11 -0.14 -0.04 0.93 0.64 2zwoA1 LEU 164 HD23 -0.06 0.05 -0.06 -0.04 0.89 0.79 2zwoA1 ASN 165 H -0.24 0.20 0.13 -0.55 8.53 8.07 2zwoA1 ASN 165 HA -0.15 0.14 0.83 -0.75 4.76 4.83 2zwoA1 ASN 165 HB2 -0.61 0.04 0.13 -0.04 2.88 2.40 2zwoA1 ASN 165 HB3 -0.26 -0.02 0.18 -0.04 2.79 2.64 2zwoA1 ASN 165 HD21 0.13 -0.03 -0.06 -0.04 7.03 7.03 2zwoA1 ASN 165 HD22 -0.18 0.01 -0.02 -0.04 7.74 7.51 2zwoA1 ASN 166 H -0.04 0.32 0.19 -0.55 8.53 8.46 2zwoA1 ASN 166 HA -0.01 0.12 0.37 -0.75 4.76 4.48 2zwoA1 ASN 166 HB2 -0.00 -0.18 0.15 -0.04 2.88 2.81 2zwoA1 ASN 166 HB3 -0.02 0.16 -0.22 -0.04 2.79 2.67 2zwoA1 ASN 166 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 2zwoA1 ASN 166 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 2zwoA1 ASP 167 H 0.00 0.15 0.09 -0.55 8.40 8.10 2zwoA1 ASP 167 HA 0.01 0.07 0.54 -0.75 4.63 4.49 2zwoA1 ASP 167 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.65 2zwoA1 ASP 167 HB3 0.01 0.01 -0.47 -0.04 2.70 2.21 2zwoA1 ILE 168 H 0.01 0.18 -0.29 -0.55 8.25 7.60 2zwoA1 ILE 168 HA -0.01 0.20 0.60 -0.75 4.18 4.22 2zwoA1 ILE 168 HB 0.06 -0.04 -0.07 -0.04 1.89 1.80 2zwoA1 ILE 168 HG12 0.05 -0.03 -0.14 -0.04 1.49 1.33 2zwoA1 ILE 168 HG13 0.11 0.02 -0.53 -0.04 1.21 0.77 2zwoA1 ILE 168 HG23 0.03 -0.00 -0.27 -0.04 0.93 0.65 2zwoA1 ILE 168 HD13 0.11 0.01 -0.24 -0.04 0.88 0.72 2zwoA1 GLY 169 H -0.13 0.14 0.02 -0.55 8.43 7.91 2zwoA1 GLY 169 HA2 -0.99 -0.03 0.30 -0.51 4.01 2.78 2zwoA1 GLY 169 HA3 -0.01 -0.05 0.28 -0.51 4.01 3.72 2zwoA1 VAL 170 H 0.07 0.02 0.13 -0.55 8.24 7.92 2zwoA1 VAL 170 HA -0.05 0.37 1.03 -0.75 4.13 4.72 2zwoA1 VAL 170 HB -0.01 0.01 0.16 -0.04 2.12 2.23 2zwoA1 VAL 170 HG13 -0.03 -0.04 -0.32 -0.04 0.97 0.54 2zwoA1 VAL 170 HG23 0.06 -0.05 -0.14 -0.04 0.95 0.78 2zwoA1 VAL 171 H -0.00 0.26 0.20 -0.55 8.24 8.15 2zwoA1 VAL 171 HA -0.08 0.24 0.23 -0.75 4.13 3.76 2zwoA1 VAL 171 HB -0.00 0.09 -0.27 -0.04 2.12 1.89 2zwoA1 VAL 171 HG13 0.24 -0.02 -0.08 -0.04 0.97 1.07 2zwoA1 VAL 171 HG23 -0.33 0.04 -0.07 -0.04 0.95 0.55 2zwoA1 GLY 172 H -0.15 0.69 0.04 -0.55 8.43 8.47 2zwoA1 GLY 172 HA2 -0.06 0.17 0.68 -0.51 4.01 4.30 2zwoA1 GLY 172 HA3 -0.09 -0.09 -0.32 -0.51 4.01 3.01 2zwoA1 VAL 173 H -0.02 0.46 0.18 -0.55 8.24 8.30 2zwoA1 VAL 173 HA 0.26 -0.03 0.39 -0.75 4.13 4.00 2zwoA1 VAL 173 HB 0.03 -0.02 0.20 -0.04 2.12 2.28 2zwoA1 VAL 173 HG13 0.12 0.02 -0.24 -0.04 0.97 0.82 2zwoA1 VAL 173 HG23 0.02 0.02 0.11 -0.04 0.95 1.06 2zwoA1 ALA 174 H 0.01 0.47 0.02 -0.55 8.40 8.35 2zwoA1 ALA 174 HA 0.03 0.14 0.68 -0.75 4.34 4.43 2zwoA1 ALA 174 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 2zwoA1 PRO 175 HA -0.21 0.06 -0.09 -0.51 4.44 3.69 2zwoA1 PRO 175 HB2 -0.43 -0.29 0.03 -0.04 2.28 1.55 2zwoA1 PRO 175 HB3 -0.48 0.09 0.07 -0.04 2.02 1.66 2zwoA1 PRO 175 HG2 -0.91 -0.04 -0.01 -0.04 2.03 1.03 2zwoA1 PRO 175 HG3 -1.99 0.00 0.01 -0.04 2.03 0.01 2zwoA1 PRO 175 HD2 -0.87 0.08 0.10 -0.04 3.68 2.95 2zwoA1 PRO 175 HD3 -0.57 0.47 -0.26 -0.04 3.65 3.25 2zwoA1 GLY 176 H -0.22 0.55 -0.26 -0.55 8.43 7.95 2zwoA1 GLY 176 HA2 -0.11 0.16 0.70 -0.51 4.01 4.25 2zwoA1 GLY 176 HA3 -0.10 -0.21 0.13 -0.51 4.01 3.32 2zwoA1 VAL 177 H -0.08 0.54 -0.06 -0.55 8.24 8.09 2zwoA1 VAL 177 HA -0.05 0.18 0.14 -0.75 4.13 3.65 2zwoA1 VAL 177 HB -0.03 -0.12 0.12 -0.04 2.12 2.04 2zwoA1 VAL 177 HG13 -0.05 0.04 -0.10 -0.04 0.97 0.82 2zwoA1 VAL 177 HG23 -0.05 0.06 -0.02 -0.04 0.95 0.90 2zwoA1 GLN 178 H -0.05 0.26 0.17 -0.55 8.47 8.30 2zwoA1 GLN 178 HA -0.01 0.22 0.74 -0.75 4.36 4.56 2zwoA1 GLN 178 HB2 -0.06 0.26 0.28 -0.04 2.15 2.59 2zwoA1 GLN 178 HB3 -0.05 -0.11 -0.04 -0.04 2.02 1.78 2zwoA1 GLN 178 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.34 2zwoA1 GLN 178 HG3 -0.01 0.03 0.03 -0.04 2.39 2.39 2zwoA1 GLN 178 HE21 -0.02 0.19 0.05 -0.04 6.97 7.15 2zwoA1 GLN 178 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 2zwoA1 ILE 179 H 0.04 0.70 0.46 -0.55 8.25 8.90 2zwoA1 ILE 179 HA -0.03 0.31 0.90 -0.75 4.18 4.61 2zwoA1 ILE 179 HB 0.03 0.01 0.05 -0.04 1.89 1.94 2zwoA1 ILE 179 HG12 -0.03 0.22 -0.35 -0.04 1.49 1.30 2zwoA1 ILE 179 HG13 -0.02 -0.07 -0.13 -0.04 1.21 0.94 2zwoA1 ILE 179 HG23 0.03 -0.06 -0.20 -0.04 0.93 0.66 2zwoA1 ILE 179 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2zwoA1 TYR 180 H 0.05 0.54 0.21 -0.55 8.29 8.54 2zwoA1 TYR 180 HA 0.15 0.21 0.73 -0.75 4.56 4.89 2zwoA1 TYR 180 HB2 0.14 -0.11 0.11 -0.04 3.06 3.16 2zwoA1 TYR 180 HB3 0.24 -0.02 -0.15 -0.04 2.98 3.01 2zwoA1 TYR 180 HD2 0.25 -0.03 -0.06 -0.04 7.15 7.27 2zwoA1 TYR 180 HE2 0.06 0.13 -0.09 -0.04 6.85 6.91 2zwoA1 SER 181 H 0.04 0.63 0.16 -0.55 8.46 8.75 2zwoA1 SER 181 HA 0.01 0.15 0.89 -0.75 4.49 4.79 2zwoA1 SER 181 HB2 0.01 0.01 -0.06 -0.04 3.95 3.87 2zwoA1 SER 181 HB3 -0.03 0.02 0.14 -0.04 3.93 4.02 2zwoA1 VAL 182 H -0.03 0.68 0.18 -0.55 8.24 8.52 2zwoA1 VAL 182 HA -0.22 0.31 0.85 -0.75 4.13 4.31 2zwoA1 VAL 182 HB -0.02 -0.08 0.04 -0.04 2.12 2.02 2zwoA1 VAL 182 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.69 2zwoA1 VAL 182 HG23 -0.05 0.05 -0.36 -0.04 0.95 0.55 2zwoA1 ARG 183 H -0.12 0.83 0.28 -0.55 8.46 8.90 2zwoA1 ARG 183 HA -0.03 0.00 0.70 -0.75 4.34 4.26 2zwoA1 ARG 183 HB2 -0.05 0.01 -0.04 -0.04 1.90 1.79 2zwoA1 ARG 183 HB3 -0.07 0.00 0.28 -0.04 1.80 1.97 2zwoA1 ARG 183 HG2 -0.04 -0.14 -0.05 -0.04 1.67 1.40 2zwoA1 ARG 183 HG3 -0.03 -0.02 -0.18 -0.04 1.67 1.39 2zwoA1 ARG 183 HD2 -0.02 0.12 0.02 -0.04 3.22 3.30 2zwoA1 ARG 183 HD3 -0.02 0.12 -0.35 -0.04 3.22 2.92 2zwoA1 VAL 184 H -0.02 0.39 0.28 -0.55 8.24 8.35 2zwoA1 VAL 184 HA -0.02 0.11 0.79 -0.75 4.13 4.24 2zwoA1 VAL 184 HB 0.00 -0.09 -0.22 -0.04 2.12 1.78 2zwoA1 VAL 184 HG13 -0.02 0.05 -0.27 -0.04 0.97 0.70 2zwoA1 VAL 184 HG23 0.01 -0.01 -0.35 -0.04 0.95 0.55 2zwoA1 LEU 185 H -0.01 0.43 0.10 -0.55 8.37 8.34 2zwoA1 LEU 185 HA -0.00 0.26 0.64 -0.75 4.35 4.49 2zwoA1 LEU 185 HB2 -0.03 -0.09 -0.23 -0.04 1.64 1.25 2zwoA1 LEU 185 HB3 -0.03 -0.08 -0.35 -0.04 1.64 1.13 2zwoA1 LEU 185 HG -0.00 -0.05 -0.48 -0.04 1.64 1.06 2zwoA1 LEU 185 HD13 -0.06 -0.02 -0.16 -0.04 0.93 0.65 2zwoA1 LEU 185 HD23 0.00 0.06 -0.44 -0.04 0.89 0.47 2zwoA1 ASP 186 H -0.01 0.53 0.23 -0.55 8.40 8.60 2zwoA1 ASP 186 HA -0.02 0.23 0.49 -0.75 4.63 4.58 2zwoA1 ASP 186 HB2 -0.01 -0.04 0.25 -0.04 2.71 2.87 2zwoA1 ASP 186 HB3 -0.01 0.08 0.14 -0.04 2.70 2.87 2zwoA1 ALA 187 H -0.02 0.21 0.18 -0.55 8.40 8.23 2zwoA1 ALA 187 HA -0.02 0.03 0.35 -0.75 4.34 3.94 2zwoA1 ALA 187 HB3 -0.01 0.06 0.09 -0.04 1.41 1.51 2zwoA1 ARG 188 H -0.02 -0.05 -0.31 -0.55 8.46 7.53 2zwoA1 ARG 188 HA -0.02 0.25 0.65 -0.75 4.34 4.47 2zwoA1 ARG 188 HB2 -0.01 -0.11 0.03 -0.04 1.90 1.77 2zwoA1 ARG 188 HB3 -0.01 0.07 0.10 -0.04 1.80 1.92 2zwoA1 ARG 188 HG2 -0.01 0.09 0.01 -0.04 1.67 1.72 2zwoA1 ARG 188 HG3 -0.01 -0.08 -0.08 -0.04 1.67 1.45 2zwoA1 ARG 188 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 2zwoA1 ARG 188 HD3 -0.00 0.05 0.01 -0.04 3.22 3.23 2zwoA1 GLY 189 H -0.03 0.26 -0.31 -0.55 8.43 7.80 2zwoA1 GLY 189 HA2 -0.08 -0.00 0.21 -0.51 4.01 3.63 2zwoA1 GLY 189 HA3 -0.10 0.16 0.55 -0.51 4.01 4.11 2zwoA1 SER 190 H -0.02 -0.06 -0.08 -0.55 8.46 7.75 2zwoA1 SER 190 HA -0.00 0.37 1.16 -0.75 4.49 5.27 2zwoA1 SER 190 HB2 -0.00 0.06 -0.03 -0.04 3.95 3.93 2zwoA1 SER 190 HB3 0.00 -0.08 0.02 -0.04 3.93 3.84 2zwoA1 GLY 191 H 0.05 0.63 0.33 -0.55 8.43 8.89 2zwoA1 GLY 191 HA2 0.03 0.11 1.08 -0.51 4.01 4.73 2zwoA1 GLY 191 HA3 0.04 0.11 0.15 -0.51 4.01 3.81 2zwoA1 SER 192 H 0.07 0.10 0.20 -0.55 8.46 8.28 2zwoA1 SER 192 HA 0.16 0.37 0.79 -0.75 4.49 5.05 2zwoA1 SER 192 HB2 0.10 0.05 0.13 -0.04 3.95 4.18 2zwoA1 SER 192 HB3 0.06 0.07 0.12 -0.04 3.93 4.14 2zwoA1 TYR 193 H 0.41 0.72 0.21 -0.55 8.29 9.08 2zwoA1 TYR 193 HA 0.09 0.13 0.54 -0.75 4.56 4.57 2zwoA1 TYR 193 HB2 0.17 -0.12 0.10 -0.04 3.06 3.17 2zwoA1 TYR 193 HB3 0.11 -0.02 -0.25 -0.04 2.98 2.79 2zwoA1 TYR 193 HD2 0.04 -0.01 -0.21 -0.04 7.15 6.92 2zwoA1 TYR 193 HE2 0.04 0.12 -0.29 -0.04 6.85 6.68 2zwoA1 SER 194 H 0.31 0.13 -0.10 -0.55 8.46 8.26 2zwoA1 SER 194 HA 0.41 0.10 0.58 -0.75 4.49 4.83 2zwoA1 SER 194 HB2 0.07 0.08 -0.06 -0.04 3.95 4.00 2zwoA1 SER 194 HB3 0.11 0.02 0.01 -0.04 3.93 4.03 2zwoA1 ASP 195 H 0.09 0.09 -0.26 -0.55 8.40 7.77 2zwoA1 ASP 195 HA -0.04 0.13 0.40 -0.75 4.63 4.36 2zwoA1 ASP 195 HB2 0.04 0.11 0.09 -0.04 2.71 2.90 2zwoA1 ASP 195 HB3 -0.01 0.05 -0.07 -0.04 2.70 2.63 2zwoA1 ILE 196 H 0.09 0.20 -0.47 -0.55 8.25 7.52 2zwoA1 ILE 196 HA 0.02 0.06 0.39 -0.75 4.18 3.90 2zwoA1 ILE 196 HB -0.00 0.06 0.13 -0.04 1.89 2.04 2zwoA1 ILE 196 HG12 0.01 -0.03 -0.16 -0.04 1.49 1.26 2zwoA1 ILE 196 HG13 0.04 0.11 -0.10 -0.04 1.21 1.22 2zwoA1 ILE 196 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.66 2zwoA1 ILE 196 HD13 -0.02 -0.02 -0.23 -0.04 0.88 0.56 2zwoA1 ALA 197 H 0.16 0.58 -0.11 -0.55 8.40 8.48 2zwoA1 ALA 197 HA 0.10 0.04 0.33 -0.75 4.34 4.05 2zwoA1 ALA 197 HB3 0.34 0.02 0.05 -0.04 1.41 1.77 2zwoA1 ILE 198 H 0.13 0.52 -0.28 -0.55 8.25 8.07 2zwoA1 ILE 198 HA 0.04 0.01 0.43 -0.75 4.18 3.91 2zwoA1 ILE 198 HB -0.21 0.06 0.04 -0.04 1.89 1.74 2zwoA1 ILE 198 HG12 -1.57 -0.02 -0.08 -0.04 1.49 -0.23 2zwoA1 ILE 198 HG13 -0.25 0.05 -0.03 -0.04 1.21 0.95 2zwoA1 ILE 198 HG23 -0.57 0.01 -0.21 -0.04 0.93 0.11 2zwoA1 ILE 198 HD13 -0.44 -0.02 -0.18 -0.04 0.88 0.21 2zwoA1 GLY 199 H -0.01 0.53 -0.19 -0.55 8.43 8.21 2zwoA1 GLY 199 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 2zwoA1 GLY 199 HA3 0.01 0.06 0.18 -0.51 4.01 3.75 2zwoA1 ILE 200 H 0.07 0.58 -0.24 -0.55 8.25 8.11 2zwoA1 ILE 200 HA 0.08 0.03 0.31 -0.75 4.18 3.85 2zwoA1 ILE 200 HB 0.07 0.08 0.06 -0.04 1.89 2.06 2zwoA1 ILE 200 HG12 0.06 -0.01 -0.11 -0.04 1.49 1.39 2zwoA1 ILE 200 HG13 0.05 0.13 -0.07 -0.04 1.21 1.28 2zwoA1 ILE 200 HG23 0.06 -0.00 -0.23 -0.04 0.93 0.72 2zwoA1 ILE 200 HD13 0.03 -0.03 -0.17 -0.04 0.88 0.67 2zwoA1 GLU 201 H 0.15 0.45 -0.24 -0.55 8.60 8.42 2zwoA1 GLU 201 HA 0.14 0.02 0.41 -0.75 4.29 4.11 2zwoA1 GLU 201 HB2 0.32 -0.07 0.11 -0.04 2.09 2.41 2zwoA1 GLU 201 HB3 0.21 0.26 0.24 -0.04 1.99 2.66 2zwoA1 GLU 201 HG2 0.24 0.07 -0.18 -0.04 2.34 2.43 2zwoA1 GLU 201 HG3 0.20 -0.01 -0.02 -0.04 2.34 2.47 2zwoA1 GLN 202 H 0.12 0.63 -0.06 -0.55 8.47 8.61 2zwoA1 GLN 202 HA 0.24 0.02 0.18 -0.75 4.36 4.04 2zwoA1 GLN 202 HB2 0.07 0.04 0.01 -0.04 2.15 2.23 2zwoA1 GLN 202 HB3 0.25 -0.01 -0.08 -0.04 2.02 2.14 2zwoA1 GLN 202 HG2 0.05 0.19 -0.12 -0.04 2.40 2.48 2zwoA1 GLN 202 HG3 0.00 -0.07 -0.17 -0.04 2.39 2.11 2zwoA1 GLN 202 HE21 0.23 0.03 -0.08 -0.04 6.97 7.11 2zwoA1 GLN 202 HE22 0.15 -0.04 -0.09 -0.04 7.69 7.67 2zwoA1 ALA 203 H 0.17 0.35 -0.67 -0.55 8.40 7.70 2zwoA1 ALA 203 HA 0.39 0.03 0.21 -0.75 4.34 4.21 2zwoA1 ALA 203 HB3 0.17 0.01 0.01 -0.04 1.41 1.56 2zwoA1 ILE 204 H 0.14 0.32 -0.16 -0.55 8.25 8.01 2zwoA1 ILE 204 HA 0.09 0.11 0.48 -0.75 4.18 4.11 2zwoA1 ILE 204 HB 0.09 0.01 0.10 -0.04 1.89 2.04 2zwoA1 ILE 204 HG12 0.06 0.03 -0.08 -0.04 1.49 1.47 2zwoA1 ILE 204 HG13 0.09 0.10 -0.01 -0.04 1.21 1.35 2zwoA1 ILE 204 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 2zwoA1 ILE 204 HD13 0.06 -0.04 -0.20 -0.04 0.88 0.66 2zwoA1 LEU 205 H 0.11 0.49 -0.07 -0.55 8.37 8.36 2zwoA1 LEU 205 HA 0.02 0.04 0.19 -0.75 4.35 3.85 2zwoA1 LEU 205 HB2 0.11 0.06 -0.10 -0.04 1.64 1.66 2zwoA1 LEU 205 HB3 0.02 -0.17 -0.25 -0.04 1.64 1.20 2zwoA1 LEU 205 HG 0.11 0.14 -0.09 -0.04 1.64 1.76 2zwoA1 LEU 205 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.84 2zwoA1 LEU 205 HD23 0.05 -0.02 -0.36 -0.04 0.89 0.52 2zwoA1 GLY 206 H 0.08 0.34 -0.43 -0.55 8.43 7.87 2zwoA1 GLY 206 HA2 -0.48 0.03 0.16 -0.51 4.01 3.21 2zwoA1 GLY 206 HA3 -0.22 0.14 0.14 -0.51 4.01 3.56 2zwoA1 PRO 207 HA -1.69 0.02 0.40 -0.51 4.44 2.66 2zwoA1 PRO 207 HB2 -0.53 0.03 -0.02 -0.04 2.28 1.71 2zwoA1 PRO 207 HB3 -1.16 -0.02 0.11 -0.04 2.02 0.91 2zwoA1 PRO 207 HG2 -0.44 0.07 0.07 -0.04 2.03 1.70 2zwoA1 PRO 207 HG3 -0.74 0.09 0.04 -0.04 2.03 1.38 2zwoA1 PRO 207 HD2 -0.64 0.30 0.20 -0.04 3.68 3.50 2zwoA1 PRO 207 HD3 -1.91 0.05 0.03 -0.04 3.65 1.77 2zwoA1 ASP 208 H -0.32 0.20 -0.40 -0.55 8.40 7.34 2zwoA1 ASP 208 HA -0.16 0.20 0.77 -0.75 4.63 4.68 2zwoA1 ASP 208 HB2 -0.09 -0.03 0.15 -0.04 2.71 2.70 2zwoA1 ASP 208 HB3 -0.13 0.00 0.02 -0.04 2.70 2.55 2zwoA1 GLY 209 H -0.16 0.47 -0.37 -0.55 8.43 7.83 2zwoA1 GLY 209 HA2 0.01 -0.02 0.18 -0.51 4.01 3.66 2zwoA1 GLY 209 HA3 -0.01 0.01 0.22 -0.51 4.01 3.72 2zwoA1 VAL 210 H -0.05 0.27 -0.36 -0.55 8.24 7.54 2zwoA1 VAL 210 HA 0.00 0.12 0.83 -0.75 4.13 4.32 2zwoA1 VAL 210 HB -0.03 0.02 -0.03 -0.04 2.12 2.04 2zwoA1 VAL 210 HG13 -0.01 -0.04 -0.21 -0.04 0.97 0.67 2zwoA1 VAL 210 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.82 2zwoA1 ALA 211 H 0.01 0.11 0.09 -0.55 8.40 8.06 2zwoA1 ALA 211 HA 0.02 0.28 0.38 -0.75 4.34 4.26 2zwoA1 ALA 211 HB3 0.03 -0.00 -0.02 -0.04 1.41 1.37 2zwoA1 ASP 212 H 0.00 0.04 -0.13 -0.55 8.40 7.77 2zwoA1 ASP 212 HA 0.00 0.32 0.90 -0.75 4.63 5.10 2zwoA1 ASP 212 HB2 0.01 0.10 -0.23 -0.04 2.71 2.55 2zwoA1 ASP 212 HB3 0.01 0.02 0.10 -0.04 2.70 2.78 2zwoA1 LYS 213 H -0.01 0.31 -0.06 -0.55 8.42 8.11 2zwoA1 LYS 213 HA -0.01 -0.00 0.11 -0.75 4.32 3.66 2zwoA1 LYS 213 HB2 -0.02 0.00 0.09 -0.04 1.87 1.90 2zwoA1 LYS 213 HB3 -0.02 0.05 0.12 -0.04 1.79 1.90 2zwoA1 LYS 213 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.37 2zwoA1 LYS 213 HG3 -0.01 -0.05 -0.24 -0.04 1.46 1.12 2zwoA1 LYS 213 HD2 -0.02 0.42 0.14 -0.04 1.69 2.18 2zwoA1 LYS 213 HD3 -0.01 -0.08 0.02 -0.04 1.68 1.56 2zwoA1 LYS 213 HE2 -0.02 0.00 0.05 -0.04 2.99 2.98 2zwoA1 LYS 213 HE3 -0.03 0.01 0.06 -0.04 2.99 2.99 2zwoA1 ASP 214 H -0.00 -0.19 -0.34 -0.55 8.40 7.32 2zwoA1 ASP 214 HA -0.00 0.15 0.20 -0.75 4.63 4.22 2zwoA1 ASP 214 HB2 0.00 0.03 0.03 -0.04 2.71 2.74 2zwoA1 ASP 214 HB3 -0.00 0.04 -0.11 -0.04 2.70 2.59 2zwoA1 GLY 215 H 0.00 -0.04 0.02 -0.55 8.43 7.87 2zwoA1 GLY 215 HA2 0.00 0.09 0.19 -0.51 4.01 3.79 2zwoA1 GLY 215 HA3 0.00 0.13 -0.08 -0.51 4.01 3.56 2zwoA1 ASP 216 H 0.01 -0.02 -0.00 -0.55 8.40 7.84 2zwoA1 ASP 216 HA 0.01 0.18 0.20 -0.75 4.63 4.27 2zwoA1 ASP 216 HB2 0.01 0.05 0.10 -0.04 2.71 2.82 2zwoA1 ASP 216 HB3 0.01 0.08 -0.04 -0.04 2.70 2.71 2zwoA1 GLY 217 H 0.01 0.00 -0.14 -0.55 8.43 7.75 2zwoA1 GLY 217 HA2 0.01 0.00 0.21 -0.51 4.01 3.71 2zwoA1 GLY 217 HA3 0.00 0.09 0.16 -0.51 4.01 3.75 2zwoA1 ILE 218 H 0.01 -0.08 -0.63 -0.55 8.25 7.00 2zwoA1 ILE 218 HA 0.01 0.24 0.83 -0.75 4.18 4.50 2zwoA1 ILE 218 HB 0.02 -0.13 0.02 -0.04 1.89 1.75 2zwoA1 ILE 218 HG12 0.01 0.06 -0.13 -0.04 1.49 1.39 2zwoA1 ILE 218 HG13 0.03 -0.01 -0.02 -0.04 1.21 1.16 2zwoA1 ILE 218 HG23 0.03 0.04 -0.20 -0.04 0.93 0.75 2zwoA1 ILE 218 HD13 0.01 0.04 -0.01 -0.04 0.88 0.88 2zwoA1 ILE 219 H 0.00 0.29 0.03 -0.55 8.25 8.02 2zwoA1 ILE 219 HA 0.00 0.13 0.99 -0.75 4.18 4.55 2zwoA1 ILE 219 HB 0.00 0.09 0.23 -0.04 1.89 2.17 2zwoA1 ILE 219 HG12 0.01 0.02 -0.19 -0.04 1.49 1.28 2zwoA1 ILE 219 HG13 0.00 -0.06 -0.45 -0.04 1.21 0.67 2zwoA1 ILE 219 HG23 0.02 0.04 0.02 -0.04 0.93 0.96 2zwoA1 ILE 219 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2zwoA1 ALA 220 H -0.01 0.45 0.23 -0.55 8.40 8.53 2zwoA1 ALA 220 HA -0.02 0.14 0.58 -0.75 4.34 4.29 2zwoA1 ALA 220 HB3 -0.02 0.02 0.02 -0.04 1.41 1.40 2zwoA1 GLY 221 H -0.05 0.30 0.10 -0.55 8.43 8.24 2zwoA1 GLY 221 HA2 -0.09 0.00 0.21 -0.51 4.01 3.63 2zwoA1 GLY 221 HA3 0.04 0.07 0.34 -0.51 4.01 3.95 2zwoA1 ASP 222 H -0.02 0.32 -0.35 -0.55 8.40 7.80 2zwoA1 ASP 222 HA 0.05 0.19 0.83 -0.75 4.63 4.95 2zwoA1 ASP 222 HB2 0.02 -0.03 -0.46 -0.04 2.71 2.20 2zwoA1 ASP 222 HB3 0.00 0.11 0.04 -0.04 2.70 2.82 2zwoA1 PRO 223 HA -0.04 0.12 0.35 -0.51 4.44 4.36 2zwoA1 PRO 223 HB2 0.04 -0.00 -0.11 -0.04 2.28 2.16 2zwoA1 PRO 223 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 2zwoA1 PRO 223 HG2 0.06 -0.08 0.07 -0.04 2.03 2.04 2zwoA1 PRO 223 HG3 0.14 0.09 0.08 -0.04 2.03 2.30 2zwoA1 PRO 223 HD2 0.09 0.12 0.34 -0.04 3.68 4.19 2zwoA1 PRO 223 HD3 0.11 0.24 0.10 -0.04 3.65 4.06 2zwoA1 ASP 224 H 0.01 0.03 -0.34 -0.55 8.40 7.56 2zwoA1 ASP 224 HA -0.00 0.12 0.63 -0.75 4.63 4.62 2zwoA1 ASP 224 HB2 0.00 -0.04 -0.12 -0.04 2.71 2.52 2zwoA1 ASP 224 HB3 -0.00 -0.03 0.07 -0.04 2.70 2.69 2zwoA1 ASP 225 H -0.01 0.51 -0.18 -0.55 8.40 8.17 2zwoA1 ASP 225 HA -0.02 0.06 0.90 -0.75 4.63 4.81 2zwoA1 ASP 225 HB2 -0.00 0.18 0.19 -0.04 2.71 3.03 2zwoA1 ASP 225 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.80 2zwoA1 ALA 226 H -0.03 0.12 0.11 -0.55 8.40 8.05 2zwoA1 ALA 226 HA 0.02 0.27 0.55 -0.75 4.34 4.42 2zwoA1 ALA 226 HB3 -0.10 -0.01 0.09 -0.04 1.41 1.35 2zwoA1 ALA 227 H 0.02 0.05 -0.33 -0.55 8.40 7.60 2zwoA1 ALA 227 HA 0.10 0.08 0.12 -0.75 4.34 3.89 2zwoA1 ALA 227 HB3 0.03 0.02 -0.06 -0.04 1.41 1.36 2zwoA1 ALA 228 H 0.19 0.47 0.26 -0.55 8.40 8.77 2zwoA1 ALA 228 HA -0.15 0.07 0.58 -0.75 4.34 4.09 2zwoA1 ALA 228 HB3 -0.01 -0.05 0.02 -0.04 1.41 1.33 2zwoA1 GLU 229 H -0.08 0.86 0.47 -0.55 8.60 9.30 2zwoA1 GLU 229 HA -0.02 0.22 1.03 -0.75 4.29 4.77 2zwoA1 GLU 229 HB2 -0.06 0.00 0.15 -0.04 2.09 2.15 2zwoA1 GLU 229 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.95 2zwoA1 GLU 229 HG2 -0.06 -0.02 -0.01 -0.04 2.34 2.21 2zwoA1 GLU 229 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 2zwoA1 VAL 230 H -0.03 0.27 0.34 -0.55 8.24 8.27 2zwoA1 VAL 230 HA 0.02 0.28 0.74 -0.75 4.13 4.42 2zwoA1 VAL 230 HB -0.01 -0.11 0.17 -0.04 2.12 2.12 2zwoA1 VAL 230 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 2zwoA1 VAL 230 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 2zwoA1 ILE 231 H 0.05 0.70 0.18 -0.55 8.25 8.63 2zwoA1 ILE 231 HA 0.05 0.27 1.02 -0.75 4.18 4.77 2zwoA1 ILE 231 HB 0.07 -0.01 0.00 -0.04 1.89 1.91 2zwoA1 ILE 231 HG12 0.09 -0.03 -0.07 -0.04 1.49 1.43 2zwoA1 ILE 231 HG13 0.07 0.04 -0.32 -0.04 1.21 0.96 2zwoA1 ILE 231 HG23 0.06 -0.03 -0.28 -0.04 0.93 0.64 2zwoA1 ILE 231 HD13 0.08 -0.00 -0.14 -0.04 0.88 0.77 2zwoA1 SER 232 H 0.05 0.59 0.30 -0.55 8.46 8.85 2zwoA1 SER 232 HA 0.05 0.22 0.87 -0.75 4.49 4.88 2zwoA1 SER 232 HB2 0.03 0.05 -0.15 -0.04 3.95 3.83 2zwoA1 SER 232 HB3 0.03 -0.03 0.11 -0.04 3.93 3.99 2zwoA1 MET 233 H 0.06 0.72 0.33 -0.55 8.47 9.04 2zwoA1 MET 233 HA 0.05 0.16 0.93 -0.75 4.52 4.90 2zwoA1 MET 233 HB2 0.05 0.07 0.19 -0.04 2.15 2.41 2zwoA1 MET 233 HB3 0.03 -0.05 0.03 -0.04 2.03 2.00 2zwoA1 MET 233 HG2 0.03 -0.01 0.00 -0.04 2.63 2.62 2zwoA1 MET 233 HG3 0.05 0.03 -0.39 -0.04 2.56 2.21 2zwoA1 MET 233 HE3 0.07 0.02 -0.19 -0.04 2.10 1.96 2zwoA1 SER 234 H 0.08 0.25 0.03 -0.55 8.46 8.27 2zwoA1 SER 234 HA 0.08 0.09 0.59 -0.75 4.49 4.50 2zwoA1 SER 234 HB2 0.15 -0.00 0.16 -0.04 3.95 4.22 2zwoA1 SER 234 HB3 0.22 -0.17 0.26 -0.04 3.93 4.21 2zwoA1 LEU 235 H 0.05 0.59 0.02 -0.55 8.37 8.49 2zwoA1 LEU 235 HA 0.02 0.21 0.96 -0.75 4.35 4.79 2zwoA1 LEU 235 HB2 0.01 -0.01 -0.22 -0.04 1.64 1.38 2zwoA1 LEU 235 HB3 0.01 -0.05 -0.37 -0.04 1.64 1.19 2zwoA1 LEU 235 HG 0.03 -0.07 -0.27 -0.04 1.64 1.28 2zwoA1 LEU 235 HD13 -0.02 0.01 -0.30 -0.04 0.93 0.58 2zwoA1 LEU 235 HD23 0.02 0.03 -0.18 -0.04 0.89 0.71 2zwoA1 GLY 236 H 0.03 0.42 0.39 -0.55 8.43 8.72 2zwoA1 GLY 236 HA2 0.01 0.22 0.53 -0.51 4.01 4.27 2zwoA1 GLY 236 HA3 0.02 0.04 0.42 -0.51 4.01 3.98 2zwoA1 GLY 237 H 0.12 0.65 0.44 -0.55 8.43 9.09 2zwoA1 GLY 237 HA2 0.11 0.10 0.40 -0.51 4.01 4.10 2zwoA1 GLY 237 HA3 0.25 0.13 0.66 -0.51 4.01 4.54 2zwoA1 PRO 238 HA 0.12 0.15 0.52 -0.51 4.44 4.72 2zwoA1 PRO 238 HB2 -0.00 0.04 0.10 -0.04 2.28 2.37 2zwoA1 PRO 238 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 2zwoA1 PRO 238 HG2 -0.04 -0.01 0.15 -0.04 2.03 2.09 2zwoA1 PRO 238 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 2zwoA1 PRO 238 HD2 0.07 0.22 0.37 -0.04 3.68 4.30 2zwoA1 PRO 238 HD3 0.06 0.14 0.19 -0.04 3.65 3.99 2zwoA1 ALA 239 H 0.08 0.05 -0.11 -0.55 8.40 7.88 2zwoA1 ALA 239 HA -0.16 0.15 0.24 -0.75 4.34 3.81 2zwoA1 ALA 239 HB3 -0.48 -0.01 0.03 -0.04 1.41 0.91 2zwoA1 ASP 240 H -0.24 0.25 0.08 -0.55 8.40 7.94 2zwoA1 ASP 240 HA -0.38 0.13 0.66 -0.75 4.63 4.29 2zwoA1 ASP 240 HB2 -2.07 0.09 0.06 -0.04 2.71 0.75 2zwoA1 ASP 240 HB3 -0.51 0.02 0.19 -0.04 2.70 2.36 2zwoA1 ASP 241 H 0.12 0.13 -0.07 -0.55 8.40 8.02 2zwoA1 ASP 241 HA 0.04 0.28 0.88 -0.75 4.63 5.07 2zwoA1 ASP 241 HB2 -0.11 -0.10 0.05 -0.04 2.71 2.51 2zwoA1 ASP 241 HB3 0.08 -0.01 0.11 -0.04 2.70 2.84 2zwoA1 SER 242 H 0.05 0.22 0.12 -0.55 8.46 8.31 2zwoA1 SER 242 HA 0.06 0.15 0.40 -0.75 4.49 4.34 2zwoA1 SER 242 HB2 0.04 0.07 -0.00 -0.04 3.95 4.01 2zwoA1 SER 242 HB3 0.05 0.10 0.04 -0.04 3.93 4.08 2zwoA1 TYR 243 H 0.15 0.10 -0.09 -0.55 8.29 7.90 2zwoA1 TYR 243 HA -0.11 0.17 0.44 -0.75 4.56 4.31 2zwoA1 TYR 243 HB2 -0.18 0.07 -0.10 -0.04 3.06 2.81 2zwoA1 TYR 243 HB3 -0.07 0.06 -0.04 -0.04 2.98 2.89 2zwoA1 TYR 243 HD2 -0.10 0.03 -0.23 -0.04 7.15 6.81 2zwoA1 TYR 243 HE2 0.09 0.07 -0.12 -0.04 6.85 6.84 2zwoA1 LEU 244 H -0.88 0.04 -0.39 -0.55 8.37 6.59 2zwoA1 LEU 244 HA -0.26 0.11 0.60 -0.75 4.35 4.04 2zwoA1 LEU 244 HB2 -0.46 -0.05 -0.01 -0.04 1.64 1.07 2zwoA1 LEU 244 HB3 -0.19 0.05 0.06 -0.04 1.64 1.52 2zwoA1 LEU 244 HG 0.03 0.06 -0.31 -0.04 1.64 1.38 2zwoA1 LEU 244 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.77 2zwoA1 LEU 244 HD23 -0.30 -0.00 -0.10 -0.04 0.89 0.45 2zwoA1 TYR 245 H -0.06 0.48 -0.05 -0.55 8.29 8.10 2zwoA1 TYR 245 HA -0.60 0.05 0.38 -0.75 4.56 3.64 2zwoA1 TYR 245 HB2 -0.42 0.01 0.07 -0.04 3.06 2.68 2zwoA1 TYR 245 HB3 -0.23 0.04 0.10 -0.04 2.98 2.86 2zwoA1 TYR 245 HD2 -0.71 -0.02 0.00 -0.04 7.15 6.39 2zwoA1 TYR 245 HE2 -0.20 -0.01 -0.01 -0.04 6.85 6.59 2zwoA1 ASP 246 H -0.15 0.60 -0.25 -0.55 8.40 8.05 2zwoA1 ASP 246 HA -0.31 0.06 0.42 -0.75 4.63 4.05 2zwoA1 ASP 246 HB2 -0.11 0.02 0.06 -0.04 2.71 2.64 2zwoA1 ASP 246 HB3 -0.13 0.00 -0.13 -0.04 2.70 2.41 2zwoA1 MET 247 H -0.16 0.38 -0.32 -0.55 8.47 7.82 2zwoA1 MET 247 HA -0.09 0.05 0.54 -0.75 4.52 4.27 2zwoA1 MET 247 HB2 -0.14 0.04 0.13 -0.04 2.15 2.14 2zwoA1 MET 247 HB3 -0.06 0.05 0.11 -0.04 2.03 2.09 2zwoA1 MET 247 HG2 0.05 0.12 0.06 -0.04 2.63 2.82 2zwoA1 MET 247 HG3 0.02 -0.03 -0.11 -0.04 2.56 2.41 2zwoA1 MET 247 HE3 -0.10 -0.04 -0.09 -0.04 2.10 1.83 2zwoA1 ILE 248 H -0.17 0.39 -0.35 -0.55 8.25 7.58 2zwoA1 ILE 248 HA -0.01 0.01 0.18 -0.75 4.18 3.61 2zwoA1 ILE 248 HB -0.19 0.06 0.16 -0.04 1.89 1.87 2zwoA1 ILE 248 HG12 0.12 0.03 -0.10 -0.04 1.49 1.50 2zwoA1 ILE 248 HG13 0.04 -0.02 -0.09 -0.04 1.21 1.09 2zwoA1 ILE 248 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.68 2zwoA1 ILE 248 HD13 0.07 0.02 -0.14 -0.04 0.88 0.79 2zwoA1 ILE 249 H -0.33 0.45 -0.16 -0.55 8.25 7.66 2zwoA1 ILE 249 HA -0.11 0.03 0.50 -0.75 4.18 3.84 2zwoA1 ILE 249 HB -0.33 0.07 0.17 -0.04 1.89 1.76 2zwoA1 ILE 249 HG12 -0.35 -0.01 0.03 -0.04 1.49 1.13 2zwoA1 ILE 249 HG13 -0.59 -0.06 0.00 -0.04 1.21 0.52 2zwoA1 ILE 249 HG23 -0.10 -0.00 -0.10 -0.04 0.93 0.69 2zwoA1 ILE 249 HD13 -0.97 0.01 -0.05 -0.04 0.88 -0.17 2zwoA1 GLN 250 H -0.09 0.47 -0.23 -0.55 8.47 8.07 2zwoA1 GLN 250 HA -0.00 0.04 0.61 -0.75 4.36 4.25 2zwoA1 GLN 250 HB2 -0.01 0.11 0.13 -0.04 2.15 2.34 2zwoA1 GLN 250 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 2zwoA1 GLN 250 HG2 -0.07 0.18 0.07 -0.04 2.40 2.54 2zwoA1 GLN 250 HG3 -0.02 -0.06 -0.09 -0.04 2.39 2.18 2zwoA1 GLN 250 HE21 0.00 -0.05 0.03 -0.04 6.97 6.92 2zwoA1 GLN 250 HE22 0.01 -0.06 0.03 -0.04 7.69 7.63 2zwoA1 ALA 251 H 0.02 0.50 -0.12 -0.55 8.40 8.25 2zwoA1 ALA 251 HA 0.05 0.02 0.31 -0.75 4.34 3.97 2zwoA1 ALA 251 HB3 0.06 0.01 0.01 -0.04 1.41 1.46 2zwoA1 TYR 252 H 0.16 0.45 -0.16 -0.55 8.29 8.19 2zwoA1 TYR 252 HA 0.01 0.23 0.27 -0.75 4.56 4.31 2zwoA1 TYR 252 HB2 -0.01 0.03 0.13 -0.04 3.06 3.17 2zwoA1 TYR 252 HB3 -0.04 0.02 0.21 -0.04 2.98 3.14 2zwoA1 TYR 252 HD2 0.01 0.07 -0.01 -0.04 7.15 7.17 2zwoA1 TYR 252 HE2 0.03 0.01 -0.00 -0.04 6.85 6.85 2zwoA1 ASN 253 H 0.13 0.54 -0.12 -0.55 8.53 8.53 2zwoA1 ASN 253 HA 0.01 -0.01 0.40 -0.75 4.76 4.40 2zwoA1 ASN 253 HB2 0.03 0.15 0.23 -0.04 2.88 3.25 2zwoA1 ASN 253 HB3 0.02 -0.06 0.08 -0.04 2.79 2.78 2zwoA1 ASN 253 HD21 0.01 -0.12 -0.02 -0.04 7.03 6.86 2zwoA1 ASN 253 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 2zwoA1 ALA 254 H 0.01 0.47 -0.27 -0.55 8.40 8.06 2zwoA1 ALA 254 HA -0.01 0.00 0.47 -0.75 4.34 4.05 2zwoA1 ALA 254 HB3 0.01 0.00 0.14 -0.04 1.41 1.53 2zwoA1 GLY 255 H -0.12 0.46 -0.65 -0.55 8.43 7.57 2zwoA1 GLY 255 HA2 -0.18 -0.03 0.36 -0.51 4.01 3.65 2zwoA1 GLY 255 HA3 -0.08 0.07 0.75 -0.51 4.01 4.24 2zwoA1 ILE 256 H -0.05 0.39 -0.03 -0.55 8.25 8.00 2zwoA1 ILE 256 HA -0.02 0.23 0.56 -0.75 4.18 4.20 2zwoA1 ILE 256 HB 0.03 -0.07 -0.13 -0.04 1.89 1.68 2zwoA1 ILE 256 HG12 0.01 0.20 -0.11 -0.04 1.49 1.54 2zwoA1 ILE 256 HG13 0.00 -0.03 -0.12 -0.04 1.21 1.02 2zwoA1 ILE 256 HG23 0.04 -0.05 -0.52 -0.04 0.93 0.35 2zwoA1 ILE 256 HD13 0.05 -0.06 -0.12 -0.04 0.88 0.71 2zwoA1 VAL 257 H -0.00 0.62 0.29 -0.55 8.24 8.59 2zwoA1 VAL 257 HA 0.05 0.11 0.88 -0.75 4.13 4.41 2zwoA1 VAL 257 HB 0.02 -0.01 0.15 -0.04 2.12 2.24 2zwoA1 VAL 257 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.81 2zwoA1 VAL 257 HG23 -0.02 0.02 0.04 -0.04 0.95 0.94 2zwoA1 ILE 258 H 0.13 0.26 0.19 -0.55 8.25 8.27 2zwoA1 ILE 258 HA 0.08 0.32 1.06 -0.75 4.18 4.89 2zwoA1 ILE 258 HB 0.14 0.06 0.07 -0.04 1.89 2.11 2zwoA1 ILE 258 HG12 0.09 -0.05 -0.26 -0.04 1.49 1.23 2zwoA1 ILE 258 HG13 0.13 0.10 -0.32 -0.04 1.21 1.08 2zwoA1 ILE 258 HG23 0.09 -0.03 -0.16 -0.04 0.93 0.80 2zwoA1 ILE 258 HD13 0.14 -0.01 -0.07 -0.04 0.88 0.90 2zwoA1 VAL 259 H 0.07 0.69 0.42 -0.55 8.24 8.87 2zwoA1 VAL 259 HA 0.10 0.24 1.01 -0.75 4.13 4.73 2zwoA1 VAL 259 HB 0.06 -0.11 0.10 -0.04 2.12 2.13 2zwoA1 VAL 259 HG13 0.08 -0.01 -0.01 -0.04 0.97 0.99 2zwoA1 VAL 259 HG23 0.07 0.03 -0.33 -0.04 0.95 0.67 2zwoA1 ALA 260 H 0.08 0.66 0.26 -0.55 8.40 8.86 2zwoA1 ALA 260 HA 0.06 0.02 0.55 -0.75 4.34 4.22 2zwoA1 ALA 260 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 2zwoA1 ALA 261 H 0.06 0.33 0.29 -0.55 8.40 8.52 2zwoA1 ALA 261 HA 0.07 0.15 0.43 -0.75 4.34 4.23 2zwoA1 ALA 261 HB3 0.07 -0.05 -0.10 -0.04 1.41 1.29 2zwoA1 SER 262 H 0.06 0.71 0.38 -0.55 8.46 9.06 2zwoA1 SER 262 HA -0.00 0.10 0.71 -0.75 4.49 4.55 2zwoA1 SER 262 HB2 0.01 0.10 -0.05 -0.04 3.95 3.96 2zwoA1 SER 262 HB3 0.04 -0.04 -0.15 -0.04 3.93 3.73 2zwoA1 GLY 263 H 0.06 -0.05 -0.21 -0.55 8.43 7.69 2zwoA1 GLY 263 HA2 0.04 0.01 0.31 -0.51 4.01 3.86 2zwoA1 GLY 263 HA3 0.03 0.28 0.94 -0.51 4.01 4.75 2zwoA1 ASN 264 H 0.05 0.19 0.11 -0.55 8.53 8.34 2zwoA1 ASN 264 HA 0.27 0.26 0.75 -0.75 4.76 5.28 2zwoA1 ASN 264 HB2 -0.01 0.07 0.10 -0.04 2.88 2.99 2zwoA1 ASN 264 HB3 -0.08 0.02 0.19 -0.04 2.79 2.88 2zwoA1 ASN 264 HD21 -0.05 0.49 0.09 -0.04 7.03 7.52 2zwoA1 ASN 264 HD22 -0.08 0.09 -0.04 -0.04 7.74 7.67 2zwoA1 GLU 265 H 0.07 0.10 -0.10 -0.55 8.60 8.12 2zwoA1 GLU 265 HA 0.06 0.23 0.61 -0.75 4.29 4.44 2zwoA1 GLU 265 HB2 0.03 -0.01 0.05 -0.04 2.09 2.11 2zwoA1 GLU 265 HB3 0.03 0.06 0.12 -0.04 1.99 2.16 2zwoA1 GLU 265 HG2 0.02 0.04 -0.01 -0.04 2.34 2.35 2zwoA1 GLU 265 HG3 0.03 0.05 -0.13 -0.04 2.34 2.24 2zwoA1 GLY 266 H 0.09 0.50 -0.25 -0.55 8.43 8.23 2zwoA1 GLY 266 HA2 0.02 0.23 -0.09 -0.51 4.01 3.66 2zwoA1 GLY 266 HA3 0.03 0.05 0.50 -0.51 4.01 4.09 2zwoA1 ALA 267 H 0.02 -0.14 -0.25 -0.55 8.40 7.48 2zwoA1 ALA 267 HA 0.00 0.13 0.26 -0.75 4.34 3.98 2zwoA1 ALA 267 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2zwoA1 PRO 268 HA -0.01 0.11 0.57 -0.51 4.44 4.60 2zwoA1 PRO 268 HB2 -0.00 0.03 0.01 -0.04 2.28 2.27 2zwoA1 PRO 268 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 2zwoA1 PRO 268 HG2 -0.01 0.03 0.03 -0.04 2.03 2.04 2zwoA1 PRO 268 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2zwoA1 PRO 268 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 2zwoA1 PRO 268 HD3 -0.00 0.17 0.14 -0.04 3.65 3.92 2zwoA1 SER 269 H -0.03 0.07 -0.19 -0.55 8.46 7.77 2zwoA1 SER 269 HA -0.02 0.49 0.28 -0.75 4.49 4.50 2zwoA1 SER 269 HB2 -0.08 0.08 0.14 -0.04 3.95 4.06 2zwoA1 SER 269 HB3 -0.03 -0.01 -0.16 -0.04 3.93 3.69 2zwoA1 PRO 270 HA -0.06 0.17 0.65 -0.51 4.44 4.69 2zwoA1 PRO 270 HB2 -0.17 -0.00 -0.13 -0.04 2.28 1.93 2zwoA1 PRO 270 HB3 -0.06 -0.12 0.08 -0.04 2.02 1.88 2zwoA1 PRO 270 HG2 -0.06 0.06 -0.08 -0.04 2.03 1.91 2zwoA1 PRO 270 HG3 -0.00 0.06 -0.30 -0.04 2.03 1.75 2zwoA1 PRO 270 HD2 -0.12 0.00 0.14 -0.04 3.68 3.66 2zwoA1 PRO 270 HD3 -0.03 0.31 0.20 -0.04 3.65 4.09 2zwoA1 SER 271 H -0.07 0.63 0.29 -0.55 8.46 8.75 2zwoA1 SER 271 HA -0.14 0.10 0.70 -0.75 4.49 4.39 2zwoA1 SER 271 HB2 -0.03 0.05 -0.06 -0.04 3.95 3.86 2zwoA1 SER 271 HB3 0.00 -0.00 0.14 -0.04 3.93 4.03 2zwoA1 TYR 272 H 0.05 0.53 0.28 -0.55 8.29 8.60 2zwoA1 TYR 272 HA -0.27 -0.11 0.75 -0.75 4.56 4.18 2zwoA1 TYR 272 HB2 -0.06 0.16 0.08 -0.04 3.06 3.20 2zwoA1 TYR 272 HB3 -0.26 -0.08 0.04 -0.04 2.98 2.64 2zwoA1 TYR 272 HD2 -0.84 0.01 -0.11 -0.04 7.15 6.16 2zwoA1 TYR 272 HE2 -0.33 0.03 -0.10 -0.04 6.85 6.41 2zwoA1 PRO 273 HA -0.06 0.02 0.32 -0.51 4.44 4.21 2zwoA1 PRO 273 HB2 0.20 0.08 -0.14 -0.04 2.28 2.38 2zwoA1 PRO 273 HB3 0.19 -0.03 -0.03 -0.04 2.02 2.11 2zwoA1 PRO 273 HG2 0.05 0.09 -0.10 -0.04 2.03 2.04 2zwoA1 PRO 273 HG3 0.03 -0.01 -0.04 -0.04 2.03 1.97 2zwoA1 PRO 273 HD2 0.00 0.30 0.18 -0.04 3.68 4.11 2zwoA1 PRO 273 HD3 -0.05 0.01 0.28 -0.04 3.65 3.85 2zwoA1 ALA 274 H -0.05 0.20 -0.19 -0.55 8.40 7.81 2zwoA1 ALA 274 HA 0.02 0.00 0.27 -0.75 4.34 3.88 2zwoA1 ALA 274 HB3 -0.03 0.03 -0.14 -0.04 1.41 1.23 2zwoA1 ALA 275 H -0.41 0.08 -0.29 -0.55 8.40 7.23 2zwoA1 ALA 275 HA -0.26 0.10 0.06 -0.75 4.34 3.49 2zwoA1 ALA 275 HB3 -0.98 0.01 -0.15 -0.04 1.41 0.25 2zwoA1 TYR 276 H -0.13 0.26 -0.40 -0.55 8.29 7.47 2zwoA1 TYR 276 HA -0.05 0.06 0.38 -0.75 4.56 4.20 2zwoA1 TYR 276 HB2 0.09 0.13 0.05 -0.04 3.06 3.29 2zwoA1 TYR 276 HB3 0.15 -0.11 0.07 -0.04 2.98 3.05 2zwoA1 TYR 276 HD2 -0.11 0.10 -0.00 -0.04 7.15 7.09 2zwoA1 TYR 276 HE2 -0.19 -0.03 -0.06 -0.04 6.85 6.53 2zwoA1 PRO 277 HA 0.00 0.15 0.51 -0.51 4.44 4.60 2zwoA1 PRO 277 HB2 0.01 0.02 -0.07 -0.04 2.28 2.20 2zwoA1 PRO 277 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 2zwoA1 PRO 277 HG2 0.12 -0.02 0.10 -0.04 2.03 2.20 2zwoA1 PRO 277 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 2zwoA1 PRO 277 HD2 0.17 -0.00 0.25 -0.04 3.68 4.05 2zwoA1 PRO 277 HD3 0.05 0.22 0.22 -0.04 3.65 4.09 2zwoA1 GLU 278 H 0.09 0.03 -0.20 -0.55 8.60 7.97 2zwoA1 GLU 278 HA -0.10 0.12 0.49 -0.75 4.29 4.05 2zwoA1 GLU 278 HB2 -0.03 -0.07 -0.08 -0.04 2.09 1.87 2zwoA1 GLU 278 HB3 -0.13 0.05 0.03 -0.04 1.99 1.90 2zwoA1 GLU 278 HG2 -0.62 0.01 -0.02 -0.04 2.34 1.66 2zwoA1 GLU 278 HG3 -1.12 0.06 0.01 -0.04 2.34 1.25 2zwoA1 VAL 279 H 0.14 0.34 -0.57 -0.55 8.24 7.61 2zwoA1 VAL 279 HA 0.15 0.16 0.71 -0.75 4.13 4.39 2zwoA1 VAL 279 HB 0.14 0.27 -0.07 -0.04 2.12 2.42 2zwoA1 VAL 279 HG13 0.11 -0.05 -0.46 -0.04 0.97 0.53 2zwoA1 VAL 279 HG23 0.21 -0.07 -0.24 -0.04 0.95 0.81 2zwoA1 ILE 280 H 0.14 0.63 0.29 -0.55 8.25 8.76 2zwoA1 ILE 280 HA 0.23 0.13 0.76 -0.75 4.18 4.54 2zwoA1 ILE 280 HB 0.13 -0.07 0.22 -0.04 1.89 2.13 2zwoA1 ILE 280 HG12 0.20 0.02 -0.05 -0.04 1.49 1.62 2zwoA1 ILE 280 HG13 0.16 0.05 -0.06 -0.04 1.21 1.32 2zwoA1 ILE 280 HG23 0.19 -0.01 -0.19 -0.04 0.93 0.88 2zwoA1 ILE 280 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.79 2zwoA1 ALA 281 H 0.17 0.23 0.20 -0.55 8.40 8.45 2zwoA1 ALA 281 HA 0.08 0.17 0.67 -0.75 4.34 4.50 2zwoA1 ALA 281 HB3 0.05 0.06 0.07 -0.04 1.41 1.55 2zwoA1 VAL 282 H 0.08 0.38 0.33 -0.55 8.24 8.48 2zwoA1 VAL 282 HA 0.11 0.35 0.97 -0.75 4.13 4.80 2zwoA1 VAL 282 HB 0.09 -0.15 0.03 -0.04 2.12 2.05 2zwoA1 VAL 282 HG13 0.09 0.02 -0.37 -0.04 0.97 0.68 2zwoA1 VAL 282 HG23 0.10 0.05 -0.15 -0.04 0.95 0.91 2zwoA1 GLY 283 H 0.06 0.70 0.38 -0.55 8.43 9.02 2zwoA1 GLY 283 HA2 0.03 0.01 0.90 -0.51 4.01 4.44 2zwoA1 GLY 283 HA3 -0.01 0.24 0.35 -0.51 4.01 4.08 2zwoA1 ALA 284 H -0.05 0.20 0.17 -0.55 8.40 8.17 2zwoA1 ALA 284 HA 0.05 0.33 0.91 -0.75 4.34 4.87 2zwoA1 ALA 284 HB3 0.08 -0.04 -0.04 -0.04 1.41 1.37 2zwoA1 ILE 285 H 0.07 0.68 0.23 -0.55 8.25 8.68 2zwoA1 ILE 285 HA 0.03 0.18 0.84 -0.75 4.18 4.47 2zwoA1 ILE 285 HB 0.19 -0.00 -0.05 -0.04 1.89 1.98 2zwoA1 ILE 285 HG12 0.12 0.03 -0.36 -0.04 1.49 1.24 2zwoA1 ILE 285 HG13 0.15 -0.10 -0.38 -0.04 1.21 0.84 2zwoA1 ILE 285 HG23 0.21 0.01 -0.35 -0.04 0.93 0.76 2zwoA1 ILE 285 HD13 0.23 0.05 -0.16 -0.04 0.88 0.95 2zwoA1 ASP 286 H 0.08 0.62 0.15 -0.55 8.40 8.70 2zwoA1 ASP 286 HA 0.32 0.18 0.84 -0.75 4.63 5.21 2zwoA1 ASP 286 HB2 0.02 -0.06 0.21 -0.04 2.71 2.84 2zwoA1 ASP 286 HB3 0.08 0.03 0.05 -0.04 2.70 2.81 2zwoA1 SER 287 H -0.35 0.19 0.15 -0.55 8.46 7.91 2zwoA1 SER 287 HA -1.70 0.15 0.30 -0.75 4.49 2.49 2zwoA1 SER 287 HB2 -1.08 0.06 0.20 -0.04 3.95 3.10 2zwoA1 SER 287 HB3 -2.20 0.04 0.15 -0.04 3.93 1.88 2zwoA1 ASN 288 H -0.17 -0.11 -0.67 -0.55 8.53 7.04 2zwoA1 ASN 288 HA -0.13 0.30 0.80 -0.75 4.76 4.98 2zwoA1 ASN 288 HB2 -0.05 -0.12 -0.11 -0.04 2.88 2.56 2zwoA1 ASN 288 HB3 -0.05 0.09 0.11 -0.04 2.79 2.89 2zwoA1 ASN 288 HD21 -0.07 0.03 -0.04 -0.04 7.03 6.92 2zwoA1 ASN 288 HD22 -0.05 -0.03 -0.04 -0.04 7.74 7.58 2zwoA1 ASP 289 H -0.02 0.62 -0.17 -0.55 8.40 8.28 2zwoA1 ASP 289 HA 0.11 0.04 0.22 -0.75 4.63 4.25 2zwoA1 ASP 289 HB2 -0.01 0.21 -0.43 -0.04 2.71 2.43 2zwoA1 ASP 289 HB3 -0.03 -0.03 0.13 -0.04 2.70 2.74 2zwoA1 ASN 290 H 0.02 -0.10 -0.60 -0.55 8.53 7.30 2zwoA1 ASN 290 HA 0.15 0.19 0.83 -0.75 4.76 5.19 2zwoA1 ASN 290 HB2 -0.00 -0.17 -0.04 -0.04 2.88 2.62 2zwoA1 ASN 290 HB3 -0.00 0.15 -0.03 -0.04 2.79 2.86 2zwoA1 ASN 290 HD21 -0.01 0.06 -0.04 -0.04 7.03 6.99 2zwoA1 ASN 290 HD22 -0.02 -0.09 -0.05 -0.04 7.74 7.55 2zwoA1 ILE 291 H -0.07 0.17 0.03 -0.55 8.25 7.82 2zwoA1 ILE 291 HA -0.18 0.14 0.71 -0.75 4.18 4.09 2zwoA1 ILE 291 HB -0.84 -0.04 0.02 -0.04 1.89 0.99 2zwoA1 ILE 291 HG12 -0.35 0.07 -0.02 -0.04 1.49 1.16 2zwoA1 ILE 291 HG13 -0.27 0.08 0.07 -0.04 1.21 1.04 2zwoA1 ILE 291 HG23 -0.25 -0.02 -0.12 -0.04 0.93 0.51 2zwoA1 ILE 291 HD13 -0.36 -0.05 -0.26 -0.04 0.88 0.17 2zwoA1 ALA 292 H -0.20 0.45 0.19 -0.55 8.40 8.30 2zwoA1 ALA 292 HA -0.27 -0.03 0.57 -0.75 4.34 3.86 2zwoA1 ALA 292 HB3 -1.06 -0.03 -0.04 -0.04 1.41 0.24 2zwoA1 SER 293 H -0.17 0.10 0.12 -0.55 8.46 7.96 2zwoA1 SER 293 HA -0.12 0.21 0.17 -0.75 4.49 4.00 2zwoA1 SER 293 HB2 -0.01 0.07 0.08 -0.04 3.95 4.04 2zwoA1 SER 293 HB3 -0.04 0.03 0.08 -0.04 3.93 3.96 2zwoA1 PHE 294 H -0.30 -0.05 -0.25 -0.55 8.34 7.19 2zwoA1 PHE 294 HA 0.03 0.17 0.30 -0.75 4.62 4.36 2zwoA1 PHE 294 HB2 0.04 0.11 0.07 -0.04 3.15 3.33 2zwoA1 PHE 294 HB3 0.07 0.02 0.02 -0.04 3.06 3.13 2zwoA1 PHE 294 HD2 0.07 0.00 -0.12 -0.04 7.28 7.19 2zwoA1 PHE 294 HE2 0.07 -0.07 -0.08 -0.04 7.38 7.26 2zwoA1 PHE 294 HZ 0.06 0.12 -0.03 -0.04 7.32 7.42 2zwoA1 SER 295 H -0.34 0.44 -0.48 -0.55 8.46 7.54 2zwoA1 SER 295 HA 0.10 -0.04 0.22 -0.75 4.49 4.02 2zwoA1 SER 295 HB2 -0.32 -0.13 0.18 -0.04 3.95 3.64 2zwoA1 SER 295 HB3 -0.18 0.20 0.14 -0.04 3.93 4.04 2zwoA1 ASN 296 H 0.06 0.49 0.21 -0.55 8.53 8.74 2zwoA1 ASN 296 HA 0.00 0.06 0.32 -0.75 4.76 4.38 2zwoA1 ASN 296 HB2 0.01 -0.13 -0.31 -0.04 2.88 2.41 2zwoA1 ASN 296 HB3 -0.01 0.28 -0.42 -0.04 2.79 2.60 2zwoA1 ASN 296 HD21 0.01 -0.20 0.02 -0.04 7.03 6.83 2zwoA1 ASN 296 HD22 -0.01 0.33 0.14 -0.04 7.74 8.16 2zwoA1 ARG 297 H -0.02 0.47 -0.03 -0.55 8.46 8.33 2zwoA1 ARG 297 HA -0.07 0.15 -0.08 -0.75 4.34 3.58 2zwoA1 ARG 297 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.91 2zwoA1 ARG 297 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 2zwoA1 ARG 297 HG2 -0.05 -0.11 -0.03 -0.04 1.67 1.44 2zwoA1 ARG 297 HG3 -0.10 0.03 -0.10 -0.04 1.67 1.45 2zwoA1 ARG 297 HD2 -0.05 0.10 -0.03 -0.04 3.22 3.20 2zwoA1 ARG 297 HD3 -0.05 -0.07 -0.07 -0.04 3.22 2.98 2zwoA1 GLN 298 H -0.06 0.47 0.28 -0.55 8.47 8.62 2zwoA1 GLN 298 HA 0.29 -0.03 0.22 -0.75 4.36 4.09 2zwoA1 GLN 298 HB2 0.09 0.10 0.25 -0.04 2.15 2.55 2zwoA1 GLN 298 HB3 0.31 -0.06 0.17 -0.04 2.02 2.39 2zwoA1 GLN 298 HG2 0.23 -0.12 0.05 -0.04 2.40 2.51 2zwoA1 GLN 298 HG3 0.07 0.33 -0.14 -0.04 2.39 2.62 2zwoA1 GLN 298 HE21 0.01 -0.12 -0.01 -0.04 6.97 6.80 2zwoA1 GLN 298 HE22 0.02 0.36 0.02 -0.04 7.69 8.05 2zwoA1 PRO 299 HA 0.13 -0.00 0.26 -0.51 4.44 4.31 2zwoA1 PRO 299 HB2 0.10 0.17 -0.12 -0.04 2.28 2.39 2zwoA1 PRO 299 HB3 0.04 -0.05 -0.22 -0.04 2.02 1.75 2zwoA1 PRO 299 HG2 -0.02 -0.01 -0.64 -0.04 2.03 1.32 2zwoA1 PRO 299 HG3 -0.06 0.08 -0.24 -0.04 2.03 1.76 2zwoA1 PRO 299 HD2 -0.16 -0.06 -0.20 -0.04 3.68 3.22 2zwoA1 PRO 299 HD3 -0.07 0.18 -0.11 -0.04 3.65 3.61 2zwoA1 GLU 300 H 0.26 0.19 0.31 -0.55 8.60 8.81 2zwoA1 GLU 300 HA 0.74 0.09 0.77 -0.75 4.29 5.14 2zwoA1 GLU 300 HB2 0.46 -0.03 0.29 -0.04 2.09 2.77 2zwoA1 GLU 300 HB3 0.33 0.01 0.24 -0.04 1.99 2.53 2zwoA1 GLU 300 HG2 0.49 -0.01 -0.07 -0.04 2.34 2.72 2zwoA1 GLU 300 HG3 0.40 0.04 0.15 -0.04 2.34 2.89 2zwoA1 VAL 301 H 0.21 0.37 0.27 -0.55 8.24 8.55 2zwoA1 VAL 301 HA 0.20 0.11 0.92 -0.75 4.13 4.61 2zwoA1 VAL 301 HB 0.15 0.16 0.20 -0.04 2.12 2.59 2zwoA1 VAL 301 HG13 0.29 -0.02 -0.22 -0.04 0.97 0.98 2zwoA1 VAL 301 HG23 0.15 -0.05 -0.15 -0.04 0.95 0.86 2zwoA1 SER 302 H 0.11 0.59 0.27 -0.55 8.46 8.89 2zwoA1 SER 302 HA 0.06 0.11 0.82 -0.75 4.49 4.73 2zwoA1 SER 302 HB2 0.07 -0.14 -0.27 -0.04 3.95 3.56 2zwoA1 SER 302 HB3 0.02 0.07 -0.26 -0.04 3.93 3.72 2zwoA1 ALA 303 H 0.04 0.48 0.30 -0.55 8.40 8.67 2zwoA1 ALA 303 HA -0.03 0.12 0.46 -0.75 4.34 4.14 2zwoA1 ALA 303 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 2zwoA1 PRO 304 HA -0.01 0.05 0.50 -0.51 4.44 4.47 2zwoA1 PRO 304 HB2 -1.07 0.02 0.05 -0.04 2.28 1.24 2zwoA1 PRO 304 HB3 -1.70 -0.02 0.04 -0.04 2.02 0.29 2zwoA1 PRO 304 HG2 -0.75 0.19 0.18 -0.04 2.03 1.61 2zwoA1 PRO 304 HG3 -0.42 0.06 0.07 -0.04 2.03 1.69 2zwoA1 PRO 304 HD2 -0.85 0.13 0.21 -0.04 3.68 3.13 2zwoA1 PRO 304 HD3 -0.24 0.19 0.15 -0.04 3.65 3.71 2zwoA1 GLY 305 H 0.20 0.54 0.36 -0.55 8.43 8.98 2zwoA1 GLY 305 HA2 0.11 0.15 0.77 -0.51 4.01 4.53 2zwoA1 GLY 305 HA3 0.15 -0.02 0.30 -0.51 4.01 3.93 2zwoA1 VAL 306 H 0.37 0.25 0.17 -0.55 8.24 8.47 2zwoA1 VAL 306 HA 0.26 0.07 0.95 -0.75 4.13 4.66 2zwoA1 VAL 306 HB 0.30 -0.07 0.22 -0.04 2.12 2.53 2zwoA1 VAL 306 HG13 0.24 0.01 -0.06 -0.04 0.97 1.12 2zwoA1 VAL 306 HG23 0.25 0.02 -0.21 -0.04 0.95 0.97 2zwoA1 ASP 307 H 0.15 0.13 0.03 -0.55 8.40 8.16 2zwoA1 ASP 307 HA 0.15 0.04 0.19 -0.75 4.63 4.25 2zwoA1 ASP 307 HB2 0.32 0.12 0.08 -0.04 2.71 3.18 2zwoA1 ASP 307 HB3 0.22 0.09 0.17 -0.04 2.70 3.14 2zwoA1 ILE 308 H 0.15 0.56 0.03 -0.55 8.25 8.44 2zwoA1 ILE 308 HA 0.07 0.09 0.79 -0.75 4.18 4.38 2zwoA1 ILE 308 HB 0.19 -0.01 0.01 -0.04 1.89 2.04 2zwoA1 ILE 308 HG12 0.16 -0.18 -0.61 -0.04 1.49 0.82 2zwoA1 ILE 308 HG13 0.10 0.04 -0.35 -0.04 1.21 0.97 2zwoA1 ILE 308 HG23 0.09 0.03 -0.17 -0.04 0.93 0.84 2zwoA1 ILE 308 HD13 -0.26 -0.01 -0.32 -0.04 0.88 0.25 2zwoA1 LEU 309 H 0.10 0.14 0.11 -0.55 8.37 8.18 2zwoA1 LEU 309 HA 0.14 0.21 0.63 -0.75 4.35 4.58 2zwoA1 LEU 309 HB2 0.10 0.03 -0.03 -0.04 1.64 1.70 2zwoA1 LEU 309 HB3 0.08 -0.08 0.12 -0.04 1.64 1.71 2zwoA1 LEU 309 HG 0.05 0.03 -0.27 -0.04 1.64 1.41 2zwoA1 LEU 309 HD13 0.09 0.01 -0.30 -0.04 0.93 0.70 2zwoA1 LEU 309 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.72 2zwoA1 SER 310 H 0.06 0.51 0.30 -0.55 8.46 8.78 2zwoA1 SER 310 HA -0.10 0.05 0.17 -0.75 4.49 3.85 2zwoA1 SER 310 HB2 -0.43 0.16 -0.01 -0.04 3.95 3.63 2zwoA1 SER 310 HB3 -1.84 -0.02 -0.01 -0.04 3.93 2.01 2zwoA1 THR 311 H -0.15 0.11 0.12 -0.55 8.28 7.80 2zwoA1 THR 311 HA -0.26 0.22 0.77 -0.75 4.39 4.36 2zwoA1 THR 311 HB -0.61 -0.06 -0.00 -0.04 4.32 3.61 2zwoA1 THR 311 HG23 -0.37 0.02 -0.02 -0.04 1.22 0.80 2zwoA1 TYR 312 H -0.06 0.66 0.04 -0.55 8.29 8.38 2zwoA1 TYR 312 HA 0.00 0.08 0.34 -0.75 4.56 4.23 2zwoA1 TYR 312 HB2 0.07 0.00 -0.48 -0.04 3.06 2.62 2zwoA1 TYR 312 HB3 0.00 -0.04 -0.37 -0.04 2.98 2.53 2zwoA1 TYR 312 HD2 0.06 0.13 -0.11 -0.04 7.15 7.18 2zwoA1 TYR 312 HE2 -0.01 -0.03 -0.13 -0.04 6.85 6.64 2zwoA1 PRO 313 HA -0.07 -0.12 0.69 -0.51 4.44 4.43 2zwoA1 PRO 313 HB2 -0.16 0.14 -0.11 -0.04 2.28 2.10 2zwoA1 PRO 313 HB3 -0.13 0.00 0.07 -0.04 2.02 1.92 2zwoA1 PRO 313 HG2 -0.27 0.07 -0.11 -0.04 2.03 1.67 2zwoA1 PRO 313 HG3 -0.19 -0.11 -0.01 -0.04 2.03 1.67 2zwoA1 PRO 313 HD2 -1.13 0.21 0.13 -0.04 3.68 2.85 2zwoA1 PRO 313 HD3 -0.60 0.10 0.16 -0.04 3.65 3.27 2zwoA1 ASP 314 H -0.02 0.24 -0.02 -0.55 8.40 8.06 2zwoA1 ASP 314 HA -0.11 -0.09 0.43 -0.75 4.63 4.10 2zwoA1 ASP 314 HB2 -0.07 0.02 0.05 -0.04 2.71 2.67 2zwoA1 ASP 314 HB3 -0.06 0.08 0.16 -0.04 2.70 2.85 2zwoA1 ASP 315 H -0.22 0.04 0.19 -0.55 8.40 7.86 2zwoA1 ASP 315 HA -1.24 -0.07 0.43 -0.75 4.63 2.99 2zwoA1 ASP 315 HB2 -0.19 0.18 -0.13 -0.04 2.71 2.53 2zwoA1 ASP 315 HB3 -0.32 0.02 0.20 -0.04 2.70 2.56 2zwoA1 SER 316 H -0.13 0.41 -0.00 -0.55 8.46 8.19 2zwoA1 SER 316 HA -0.09 0.16 0.71 -0.75 4.49 4.52 2zwoA1 SER 316 HB2 -0.01 0.13 -0.36 -0.04 3.95 3.68 2zwoA1 SER 316 HB3 0.08 0.03 -0.33 -0.04 3.93 3.67 2zwoA1 TYR 317 H 0.16 0.32 0.19 -0.55 8.29 8.41 2zwoA1 TYR 317 HA 0.13 0.18 0.79 -0.75 4.56 4.90 2zwoA1 TYR 317 HB2 0.05 -0.28 -0.01 -0.04 3.06 2.77 2zwoA1 TYR 317 HB3 0.03 0.15 -0.03 -0.04 2.98 3.09 2zwoA1 TYR 317 HD2 0.03 0.00 -0.19 -0.04 7.15 6.95 2zwoA1 TYR 317 HE2 0.04 0.02 -0.03 -0.04 6.85 6.84 2zwoA1 GLU 318 H 0.18 0.60 0.21 -0.55 8.60 9.04 2zwoA1 GLU 318 HA -0.03 0.20 0.77 -0.75 4.29 4.47 2zwoA1 GLU 318 HB2 -0.64 -0.07 -0.35 -0.04 2.09 0.99 2zwoA1 GLU 318 HB3 -0.50 -0.01 -0.20 -0.04 1.99 1.23 2zwoA1 GLU 318 HG2 -0.71 0.00 -0.08 -0.04 2.34 1.52 2zwoA1 GLU 318 HG3 -0.27 -0.06 0.05 -0.04 2.34 2.02 2zwoA1 THR 319 H -0.06 0.15 0.21 -0.55 8.28 8.03 2zwoA1 THR 319 HA 0.16 0.38 0.69 -0.75 4.39 4.87 2zwoA1 THR 319 HB 0.01 -0.11 0.19 -0.04 4.32 4.37 2zwoA1 THR 319 HG23 0.10 0.03 -0.41 -0.04 1.22 0.89 2zwoA1 LEU 320 H 0.03 0.61 0.25 -0.55 8.37 8.70 2zwoA1 LEU 320 HA -0.20 0.07 0.85 -0.75 4.35 4.32 2zwoA1 LEU 320 HB2 -0.67 0.03 -0.15 -0.04 1.64 0.81 2zwoA1 LEU 320 HB3 -0.29 -0.01 -0.10 -0.04 1.64 1.20 2zwoA1 LEU 320 HG -1.07 0.07 -0.28 -0.04 1.64 0.32 2zwoA1 LEU 320 HD13 -0.20 -0.01 -0.30 -0.04 0.93 0.38 2zwoA1 LEU 320 HD23 -0.20 -0.01 -0.42 -0.04 0.89 0.22 2zwoA1 MET 321 H -0.19 0.98 0.44 -0.55 8.47 9.15 2zwoA1 MET 321 HA 0.03 0.15 0.84 -0.75 4.52 4.79 2zwoA1 MET 321 HB2 0.10 0.08 0.27 -0.04 2.15 2.56 2zwoA1 MET 321 HB3 -0.07 -0.21 -0.16 -0.04 2.03 1.56 2zwoA1 MET 321 HG2 -0.37 0.14 -0.09 -0.04 2.63 2.27 2zwoA1 MET 321 HG3 -0.44 0.02 -0.17 -0.04 2.56 1.93 2zwoA1 MET 321 HE3 -1.15 0.04 -0.05 -0.04 2.10 0.90 2zwoA1 GLY 322 H 0.15 0.78 0.44 -0.55 8.43 9.25 2zwoA1 GLY 322 HA2 -0.34 0.03 0.33 -0.51 4.01 3.52 2zwoA1 GLY 322 HA3 -0.09 0.35 1.12 -0.51 4.01 4.89 2zwoA1 THR 323 H 0.20 0.21 0.16 -0.55 8.28 8.31 2zwoA1 THR 323 HA 0.16 0.13 0.69 -0.75 4.39 4.61 2zwoA1 THR 323 HB 0.10 0.08 0.25 -0.04 4.32 4.71 2zwoA1 THR 323 HG23 0.17 0.03 0.13 -0.04 1.22 1.51 2zwoA1 ALA 324 H 0.08 0.47 -0.25 -0.55 8.40 8.16 2zwoA1 ALA 324 HA 0.09 0.04 0.52 -0.75 4.34 4.23 2zwoA1 ALA 324 HB3 0.13 -0.01 -0.24 -0.04 1.41 1.25 2zwoA1 MET 325 H 0.07 0.30 -0.40 -0.55 8.47 7.89 2zwoA1 MET 325 HA 0.07 0.11 0.54 -0.75 4.52 4.48 2zwoA1 MET 325 HB2 0.10 0.08 0.08 -0.04 2.15 2.36 2zwoA1 MET 325 HB3 0.13 0.05 -0.05 -0.04 2.03 2.12 2zwoA1 MET 325 HG2 0.01 0.04 -0.46 -0.04 2.63 2.18 2zwoA1 MET 325 HG3 0.10 0.07 -0.20 -0.04 2.56 2.49 2zwoA1 MET 325 HE3 -0.30 0.04 -0.38 -0.04 2.10 1.43 2zwoA1 ALA 326 H 0.12 0.06 -0.20 -0.55 8.40 7.83 2zwoA1 ALA 326 HA 0.11 0.36 0.17 -0.75 4.34 4.23 2zwoA1 ALA 326 HB3 0.08 -0.01 -0.13 -0.04 1.41 1.31 2zwoA1 THR 327 H 0.10 0.36 -0.16 -0.55 8.28 8.03 2zwoA1 THR 327 HA 0.09 0.03 0.35 -0.75 4.39 4.11 2zwoA1 THR 327 HB 0.07 0.12 -0.07 -0.04 4.32 4.40 2zwoA1 THR 327 HG23 0.06 -0.02 -0.38 -0.04 1.22 0.85 2zwoA1 PRO 328 HA -0.00 -0.01 0.38 -0.51 4.44 4.29 2zwoA1 PRO 328 HB2 -0.13 0.03 -0.14 -0.04 2.28 1.99 2zwoA1 PRO 328 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.95 2zwoA1 PRO 328 HG2 -0.04 0.29 -0.07 -0.04 2.03 2.17 2zwoA1 PRO 328 HG3 -0.02 -0.04 0.08 -0.04 2.03 2.01 2zwoA1 PRO 328 HD2 0.06 0.04 -0.44 -0.04 3.68 3.31 2zwoA1 PRO 328 HD3 0.03 0.01 -0.05 -0.04 3.65 3.59 2zwoA1 HIS 329 H 0.10 0.37 -0.40 -0.55 8.41 7.94 2zwoA1 HIS 329 HA -0.00 0.07 0.47 -0.75 4.63 4.41 2zwoA1 HIS 329 HB2 -0.01 0.31 0.18 -0.04 3.26 3.71 2zwoA1 HIS 329 HB3 -0.02 -0.02 0.05 -0.04 3.20 3.16 2zwoA1 HIS 329 HD2 -0.08 0.05 -0.10 -0.04 6.97 6.79 2zwoA1 HIS 329 HE1 -0.17 -0.10 -0.09 -0.04 7.75 7.34 2zwoA1 VAL 330 H 0.12 0.37 -0.19 -0.55 8.24 7.99 2zwoA1 VAL 330 HA 0.08 0.06 0.25 -0.75 4.13 3.77 2zwoA1 VAL 330 HB 0.09 0.07 0.13 -0.04 2.12 2.37 2zwoA1 VAL 330 HG13 0.09 -0.00 -0.07 -0.04 0.97 0.94 2zwoA1 VAL 330 HG23 0.10 0.03 -0.08 -0.04 0.95 0.96 2zwoA1 SER 331 H 0.05 0.44 -0.10 -0.55 8.46 8.30 2zwoA1 SER 331 HA 0.04 0.02 0.04 -0.75 4.49 3.83 2zwoA1 SER 331 HB2 0.01 0.06 -0.01 -0.04 3.95 3.97 2zwoA1 SER 331 HB3 0.02 0.01 -0.17 -0.04 3.93 3.74 2zwoA1 GLY 332 H 0.01 0.54 -0.22 -0.55 8.43 8.21 2zwoA1 GLY 332 HA2 0.01 0.03 0.65 -0.51 4.01 4.19 2zwoA1 GLY 332 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 2zwoA1 VAL 333 H 0.06 0.66 -0.09 -0.55 8.24 8.32 2zwoA1 VAL 333 HA 0.06 0.04 0.63 -0.75 4.13 4.11 2zwoA1 VAL 333 HB 0.06 0.08 0.13 -0.04 2.12 2.35 2zwoA1 VAL 333 HG13 0.04 -0.04 -0.17 -0.04 0.97 0.76 2zwoA1 VAL 333 HG23 0.07 0.06 -0.01 -0.04 0.95 1.03 2zwoA1 VAL 334 H 0.04 0.63 -0.04 -0.55 8.24 8.32 2zwoA1 VAL 334 HA 0.02 0.06 0.72 -0.75 4.13 4.18 2zwoA1 VAL 334 HB 0.01 -0.06 0.04 -0.04 2.12 2.07 2zwoA1 VAL 334 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 2zwoA1 VAL 334 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 2zwoA1 ALA 335 H 0.02 0.53 -0.20 -0.55 8.40 8.21 2zwoA1 ALA 335 HA 0.01 0.01 0.50 -0.75 4.34 4.11 2zwoA1 ALA 335 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2zwoA1 LEU 336 H 0.05 0.43 -0.32 -0.55 8.37 7.99 2zwoA1 LEU 336 HA 0.08 -0.06 0.29 -0.75 4.35 3.91 2zwoA1 LEU 336 HB2 0.07 0.12 0.14 -0.04 1.64 1.94 2zwoA1 LEU 336 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.62 2zwoA1 LEU 336 HG 0.11 0.23 -0.01 -0.04 1.64 1.93 2zwoA1 LEU 336 HD13 0.18 0.07 0.00 -0.04 0.93 1.15 2zwoA1 LEU 336 HD23 0.16 0.01 -0.22 -0.04 0.89 0.81 2zwoA1 ILE 337 H 0.05 0.49 -0.05 -0.55 8.25 8.19 2zwoA1 ILE 337 HA 0.08 0.04 0.52 -0.75 4.18 4.06 2zwoA1 ILE 337 HB 0.02 0.07 0.18 -0.04 1.89 2.12 2zwoA1 ILE 337 HG12 0.03 -0.02 -0.10 -0.04 1.49 1.37 2zwoA1 ILE 337 HG13 0.03 0.30 0.08 -0.04 1.21 1.58 2zwoA1 ILE 337 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 2zwoA1 ILE 337 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.74 2zwoA1 GLN 338 H 0.04 0.63 -0.12 -0.55 8.47 8.48 2zwoA1 GLN 338 HA 0.12 -0.03 0.47 -0.75 4.36 4.16 2zwoA1 GLN 338 HB2 0.03 0.08 0.06 -0.04 2.15 2.27 2zwoA1 GLN 338 HB3 0.04 -0.02 -0.07 -0.04 2.02 1.93 2zwoA1 GLN 338 HG2 0.00 0.08 0.07 -0.04 2.40 2.52 2zwoA1 GLN 338 HG3 -0.00 0.02 -0.02 -0.04 2.39 2.35 2zwoA1 GLN 338 HE21 -0.06 0.28 -0.01 -0.04 6.97 7.14 2zwoA1 GLN 338 HE22 -0.03 0.08 0.02 -0.04 7.69 7.72 2zwoA1 ALA 339 H 0.06 0.62 -0.07 -0.55 8.40 8.47 2zwoA1 ALA 339 HA 0.08 0.02 0.59 -0.75 4.34 4.28 2zwoA1 ALA 339 HB3 0.04 -0.01 0.08 -0.04 1.41 1.49 2zwoA1 ALA 340 H 0.10 0.63 -0.16 -0.55 8.40 8.43 2zwoA1 ALA 340 HA 0.05 -0.00 0.17 -0.75 4.34 3.80 2zwoA1 ALA 340 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 2zwoA1 TYR 341 H 0.24 0.46 -0.14 -0.55 8.29 8.31 2zwoA1 TYR 341 HA 0.14 0.03 0.36 -0.75 4.56 4.33 2zwoA1 TYR 341 HB2 0.10 0.12 0.18 -0.04 3.06 3.41 2zwoA1 TYR 341 HB3 0.12 -0.04 0.27 -0.04 2.98 3.29 2zwoA1 TYR 341 HD2 0.15 0.31 -0.03 -0.04 7.15 7.54 2zwoA1 TYR 341 HE2 -0.00 0.09 -0.08 -0.04 6.85 6.81 2zwoA1 TYR 342 H 0.35 0.50 -0.02 -0.55 8.29 8.58 2zwoA1 TYR 342 HA 0.07 -0.01 0.34 -0.75 4.56 4.22 2zwoA1 TYR 342 HB2 0.09 0.02 -0.01 -0.04 3.06 3.11 2zwoA1 TYR 342 HB3 0.04 -0.01 0.02 -0.04 2.98 2.98 2zwoA1 TYR 342 HD2 0.04 -0.06 -0.28 -0.04 7.15 6.81 2zwoA1 TYR 342 HE2 0.02 0.04 -0.01 -0.04 6.85 6.85 2zwoA1 GLN 343 H 0.07 0.30 -0.61 -0.55 8.47 7.69 2zwoA1 GLN 343 HA 0.04 -0.09 0.31 -0.75 4.36 3.86 2zwoA1 GLN 343 HB2 0.05 0.01 0.06 -0.04 2.15 2.23 2zwoA1 GLN 343 HB3 -0.02 0.11 0.11 -0.04 2.02 2.18 2zwoA1 GLN 343 HG2 -0.04 -0.01 -0.10 -0.04 2.40 2.21 2zwoA1 GLN 343 HG3 0.01 -0.08 0.04 -0.04 2.39 2.31 2zwoA1 GLN 343 HE21 0.02 0.30 -0.13 -0.04 6.97 7.13 2zwoA1 GLN 343 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.58 2zwoA1 LYS 344 H -0.21 0.51 0.02 -0.55 8.42 8.18 2zwoA1 LYS 344 HA -0.33 -0.02 0.75 -0.75 4.32 3.97 2zwoA1 LYS 344 HB2 -0.37 0.01 0.17 -0.04 1.87 1.64 2zwoA1 LYS 344 HB3 -1.12 -0.00 0.24 -0.04 1.79 0.87 2zwoA1 LYS 344 HG2 -0.95 -0.05 -0.05 -0.04 1.46 0.37 2zwoA1 LYS 344 HG3 -0.37 -0.07 0.08 -0.04 1.46 1.06 2zwoA1 LYS 344 HD2 -0.26 -0.02 0.05 -0.04 1.69 1.43 2zwoA1 LYS 344 HD3 -0.53 0.05 0.07 -0.04 1.68 1.23 2zwoA1 LYS 344 HE2 -0.18 -0.07 0.03 -0.04 2.99 2.73 2zwoA1 LYS 344 HE3 -0.11 -0.06 0.03 -0.04 2.99 2.81 2zwoA1 TYR 345 H -0.61 0.55 0.24 -0.55 8.29 7.91 2zwoA1 TYR 345 HA -0.19 0.05 0.64 -0.75 4.56 4.31 2zwoA1 TYR 345 HB2 -0.40 0.07 0.07 -0.04 3.06 2.75 2zwoA1 TYR 345 HB3 -0.19 -0.13 0.14 -0.04 2.98 2.76 2zwoA1 TYR 345 HD2 -0.91 0.02 0.05 -0.04 7.15 6.26 2zwoA1 TYR 345 HE2 -0.25 0.04 0.06 -0.04 6.85 6.65 2zwoA1 GLY 346 H -0.03 0.03 0.08 -0.55 8.43 7.96 2zwoA1 GLY 346 HA2 -0.41 0.28 0.68 -0.51 4.01 4.06 2zwoA1 GLY 346 HA3 -0.16 -0.11 0.40 -0.51 4.01 3.63 2zwoA1 LYS 347 H -0.11 0.36 -0.70 -0.55 8.42 7.41 2zwoA1 LYS 347 HA 0.23 0.17 0.84 -0.75 4.32 4.80 2zwoA1 LYS 347 HB2 0.14 0.10 -0.01 -0.04 1.87 2.07 2zwoA1 LYS 347 HB3 0.07 0.03 -0.29 -0.04 1.79 1.56 2zwoA1 LYS 347 HG2 0.07 -0.14 -0.15 -0.04 1.46 1.19 2zwoA1 LYS 347 HG3 0.20 0.01 -0.16 -0.04 1.46 1.47 2zwoA1 LYS 347 HD2 0.24 0.10 -0.17 -0.04 1.69 1.82 2zwoA1 LYS 347 HD3 0.09 0.00 -0.07 -0.04 1.68 1.66 2zwoA1 LYS 347 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2zwoA1 LYS 347 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 2zwoA1 ILE 348 H 0.23 0.16 0.14 -0.55 8.25 8.23 2zwoA1 ILE 348 HA 0.31 0.13 0.89 -0.75 4.18 4.76 2zwoA1 ILE 348 HB 0.05 -0.04 0.11 -0.04 1.89 1.97 2zwoA1 ILE 348 HG12 0.09 -0.04 0.03 -0.04 1.49 1.53 2zwoA1 ILE 348 HG13 0.02 0.11 -0.25 -0.04 1.21 1.05 2zwoA1 ILE 348 HG23 0.12 0.02 -0.04 -0.04 0.93 0.99 2zwoA1 ILE 348 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.66 2zwoA1 LEU 349 H -0.14 0.03 0.11 -0.55 8.37 7.83 2zwoA1 LEU 349 HA -0.29 0.17 0.53 -0.75 4.35 4.01 2zwoA1 LEU 349 HB2 -0.28 -0.10 0.05 -0.04 1.64 1.27 2zwoA1 LEU 349 HB3 -0.25 -0.01 -0.02 -0.04 1.64 1.33 2zwoA1 LEU 349 HG -1.66 0.00 -0.05 -0.04 1.64 -0.11 2zwoA1 LEU 349 HD13 -0.28 -0.01 -0.19 -0.04 0.93 0.41 2zwoA1 LEU 349 HD23 -0.47 0.06 -0.05 -0.04 0.89 0.40 2zwoA1 PRO 350 HA -0.10 0.20 0.76 -0.51 4.44 4.79 2zwoA1 PRO 350 HB2 -0.07 0.02 0.06 -0.04 2.28 2.25 2zwoA1 PRO 350 HB3 -0.08 0.05 0.17 -0.04 2.02 2.12 2zwoA1 PRO 350 HG2 -0.07 0.01 0.12 -0.04 2.03 2.05 2zwoA1 PRO 350 HG3 -0.06 0.06 0.11 -0.04 2.03 2.09 2zwoA1 PRO 350 HD2 -0.14 0.14 0.38 -0.04 3.68 4.02 2zwoA1 PRO 350 HD3 -0.13 0.16 0.25 -0.04 3.65 3.89 2zwoA1 VAL 351 H -0.17 0.23 0.14 -0.55 8.24 7.89 2zwoA1 VAL 351 HA -0.06 -0.05 0.58 -0.75 4.13 3.85 2zwoA1 VAL 351 HB -0.36 0.03 0.09 -0.04 2.12 1.84 2zwoA1 VAL 351 HG13 0.11 0.01 0.02 -0.04 0.97 1.06 2zwoA1 VAL 351 HG23 -0.22 0.06 -0.22 -0.04 0.95 0.52 2zwoA1 GLY 352 H -0.02 -0.14 0.17 -0.55 8.43 7.89 2zwoA1 GLY 352 HA2 -0.00 0.08 0.52 -0.51 4.01 4.10 2zwoA1 GLY 352 HA3 -0.02 -0.07 0.42 -0.51 4.01 3.83 2zwoA1 THR 353 H 0.08 -0.00 0.18 -0.55 8.28 7.99 2zwoA1 THR 353 HA 0.19 0.33 0.55 -0.75 4.39 4.71 2zwoA1 THR 353 HB 0.13 -0.01 0.20 -0.04 4.32 4.60 2zwoA1 THR 353 HG23 0.12 0.03 -0.04 -0.04 1.22 1.29 2zwoA1 PHE 354 H 0.29 0.25 0.12 -0.55 8.34 8.45 2zwoA1 PHE 354 HA 0.27 0.13 0.60 -0.75 4.62 4.86 2zwoA1 PHE 354 HB2 0.06 0.17 0.19 -0.04 3.15 3.53 2zwoA1 PHE 354 HB3 0.01 -0.10 0.11 -0.04 3.06 3.05 2zwoA1 PHE 354 HD2 -0.02 -0.05 -0.03 -0.04 7.28 7.15 2zwoA1 PHE 354 HE2 -0.26 -0.00 -0.02 -0.04 7.38 7.06 2zwoA1 PHE 354 HZ -1.37 0.03 -0.05 -0.04 7.32 5.89 2zwoA1 ASP 355 H 0.15 -0.00 -0.19 -0.55 8.40 7.81 2zwoA1 ASP 355 HA -0.11 0.20 0.50 -0.75 4.63 4.46 2zwoA1 ASP 355 HB2 0.07 -0.08 0.05 -0.04 2.71 2.71 2zwoA1 ASP 355 HB3 0.03 -0.00 -0.04 -0.04 2.70 2.65 2zwoA1 ASP 356 H 0.12 0.14 -0.48 -0.55 8.40 7.62 2zwoA1 ASP 356 HA 0.03 -0.06 0.18 -0.75 4.63 4.02 2zwoA1 ASP 356 HB2 0.06 -0.01 0.17 -0.04 2.71 2.88 2zwoA1 ASP 356 HB3 -0.04 0.03 0.03 -0.04 2.70 2.68 2zwoA1 ILE 357 H 0.00 0.08 0.17 -0.55 8.25 7.95 2zwoA1 ILE 357 HA -0.05 0.30 0.57 -0.75 4.18 4.24 2zwoA1 ILE 357 HB -0.01 -0.01 0.23 -0.04 1.89 2.06 2zwoA1 ILE 357 HG12 0.02 0.01 0.05 -0.04 1.49 1.54 2zwoA1 ILE 357 HG13 0.01 0.02 0.10 -0.04 1.21 1.31 2zwoA1 ILE 357 HG23 -0.04 0.05 -0.02 -0.04 0.93 0.88 2zwoA1 ILE 357 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.77 2zwoA1 SER 358 H -0.03 -0.05 -0.01 -0.55 8.46 7.83 2zwoA1 SER 358 HA -0.02 0.33 0.94 -0.75 4.49 4.99 2zwoA1 SER 358 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 2zwoA1 SER 358 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 2zwoA1 LYS 359 H -0.02 0.20 0.13 -0.55 8.42 8.18 2zwoA1 LYS 359 HA -0.04 0.15 0.36 -0.75 4.32 4.04 2zwoA1 LYS 359 HB2 -0.01 -0.06 0.13 -0.04 1.87 1.88 2zwoA1 LYS 359 HB3 -0.01 0.12 0.13 -0.04 1.79 2.00 2zwoA1 LYS 359 HG2 -0.01 0.03 0.01 -0.04 1.46 1.46 2zwoA1 LYS 359 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 2zwoA1 LYS 359 HD2 0.00 -0.05 0.04 -0.04 1.69 1.63 2zwoA1 LYS 359 HD3 0.01 0.13 0.09 -0.04 1.68 1.86 2zwoA1 LYS 359 HE2 0.01 -0.03 0.05 -0.04 2.99 2.97 2zwoA1 LYS 359 HE3 0.01 -0.01 0.09 -0.04 2.99 3.03 2zwoA1 ASN 360 H -0.05 -0.13 -0.87 -0.55 8.53 6.93 2zwoA1 ASN 360 HA -0.06 0.25 0.20 -0.75 4.76 4.40 2zwoA1 ASN 360 HB2 -0.04 -0.12 -0.04 -0.04 2.88 2.64 2zwoA1 ASN 360 HB3 -0.04 0.07 -0.01 -0.04 2.79 2.76 2zwoA1 ASN 360 HD21 -0.02 0.04 -0.01 -0.04 7.03 7.00 2zwoA1 ASN 360 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.64 2zwoA1 THR 361 H -0.08 -0.00 -0.08 -0.55 8.28 7.56 2zwoA1 THR 361 HA -0.12 0.39 0.72 -0.75 4.39 4.63 2zwoA1 THR 361 HB -0.07 0.12 -0.31 -0.04 4.32 4.02 2zwoA1 THR 361 HG23 -0.04 0.01 -0.19 -0.04 1.22 0.95 2zwoA1 VAL 362 H -0.10 0.70 0.19 -0.55 8.24 8.48 2zwoA1 VAL 362 HA -0.10 0.14 0.44 -0.75 4.13 3.86 2zwoA1 VAL 362 HB -0.06 -0.20 0.22 -0.04 2.12 2.04 2zwoA1 VAL 362 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2zwoA1 VAL 362 HG23 -0.08 0.09 -0.06 -0.04 0.95 0.86 2zwoA1 ARG 363 H -0.10 -0.10 0.04 -0.55 8.46 7.75 2zwoA1 ARG 363 HA -0.26 0.14 0.24 -0.75 4.34 3.70 2zwoA1 ARG 363 HB2 -0.07 -0.19 0.17 -0.04 1.90 1.77 2zwoA1 ARG 363 HB3 -0.24 0.23 -0.01 -0.04 1.80 1.74 2zwoA1 ARG 363 HG2 0.04 0.07 -0.07 -0.04 1.67 1.66 2zwoA1 ARG 363 HG3 -0.00 -0.13 -0.01 -0.04 1.67 1.48 2zwoA1 ARG 363 HD2 0.14 0.04 -0.13 -0.04 3.22 3.23 2zwoA1 ARG 363 HD3 0.13 0.00 -0.35 -0.04 3.22 2.97 2zwoA1 GLY 364 H -0.19 -0.06 -0.31 -0.55 8.43 7.32 2zwoA1 GLY 364 HA2 -0.25 0.37 0.21 -0.51 4.01 3.83 2zwoA1 GLY 364 HA3 -0.13 -0.03 0.23 -0.51 4.01 3.56 2zwoA1 ILE 365 H -0.14 0.32 -0.27 -0.55 8.25 7.61 2zwoA1 ILE 365 HA -0.07 0.02 0.20 -0.75 4.18 3.58 2zwoA1 ILE 365 HB -0.08 0.08 0.16 -0.04 1.89 2.01 2zwoA1 ILE 365 HG12 -0.03 -0.06 -0.04 -0.04 1.49 1.31 2zwoA1 ILE 365 HG13 -0.07 -0.07 -0.09 -0.04 1.21 0.94 2zwoA1 ILE 365 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.74 2zwoA1 ILE 365 HD13 -0.04 0.05 -0.09 -0.04 0.88 0.76 2zwoA1 LEU 366 H -0.13 0.58 -0.07 -0.55 8.37 8.21 2zwoA1 LEU 366 HA -0.02 -0.05 0.42 -0.75 4.35 3.94 2zwoA1 LEU 366 HB2 -0.22 0.16 0.05 -0.04 1.64 1.59 2zwoA1 LEU 366 HB3 0.01 -0.03 -0.30 -0.04 1.64 1.29 2zwoA1 LEU 366 HG -0.05 0.10 -0.08 -0.04 1.64 1.57 2zwoA1 LEU 366 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 2zwoA1 LEU 366 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.75 2zwoA1 HIS 367 H -0.36 0.55 -0.22 -0.55 8.41 7.83 2zwoA1 HIS 367 HA -0.27 -0.02 0.54 -0.75 4.63 4.13 2zwoA1 HIS 367 HB2 -0.44 0.13 0.22 -0.04 3.26 3.13 2zwoA1 HIS 367 HB3 -1.39 -0.09 0.04 -0.04 3.20 1.72 2zwoA1 HIS 367 HD2 -0.06 -0.10 -0.05 -0.04 6.97 6.71 2zwoA1 HIS 367 HE1 -0.04 -0.02 0.08 -0.04 7.75 7.72 2zwoA1 ILE 368 H -0.08 0.62 -0.04 -0.55 8.25 8.20 2zwoA1 ILE 368 HA -0.02 0.09 0.53 -0.75 4.18 4.02 2zwoA1 ILE 368 HB -0.01 -0.07 0.06 -0.04 1.89 1.82 2zwoA1 ILE 368 HG12 -0.05 0.15 0.07 -0.04 1.49 1.62 2zwoA1 ILE 368 HG13 -0.02 -0.01 -0.16 -0.04 1.21 0.98 2zwoA1 ILE 368 HG23 -0.05 0.04 -0.05 -0.04 0.93 0.84 2zwoA1 ILE 368 HD13 -0.03 -0.04 -0.23 -0.04 0.88 0.55 2zwoA1 THR 369 H -0.02 0.46 -0.17 -0.55 8.28 8.01 2zwoA1 THR 369 HA 0.00 0.10 0.43 -0.75 4.39 4.18 2zwoA1 THR 369 HB 0.00 -0.17 -0.02 -0.04 4.32 4.08 2zwoA1 THR 369 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.09 2zwoA1 ALA 370 H 0.03 0.24 -0.63 -0.55 8.40 7.49 2zwoA1 ALA 370 HA 0.04 -0.02 0.14 -0.75 4.34 3.75 2zwoA1 ALA 370 HB3 0.09 0.05 -0.41 -0.04 1.41 1.10 2zwoA1 ASP 371 H 0.02 0.62 0.19 -0.55 8.40 8.69 2zwoA1 ASP 371 HA -0.01 0.08 0.39 -0.75 4.63 4.34 2zwoA1 ASP 371 HB2 -0.00 0.09 0.11 -0.04 2.71 2.86 2zwoA1 ASP 371 HB3 -0.02 -0.15 0.22 -0.04 2.70 2.71 2zwoA1 ASP 372 H -0.02 0.14 0.17 -0.55 8.40 8.14 2zwoA1 ASP 372 HA -0.02 0.25 0.33 -0.75 4.63 4.43 2zwoA1 ASP 372 HB2 0.03 0.13 0.12 -0.04 2.71 2.94 2zwoA1 ASP 372 HB3 -0.01 -0.12 0.24 -0.04 2.70 2.76 2zwoA1 LEU 373 H -0.26 0.15 0.27 -0.55 8.37 7.99 2zwoA1 LEU 373 HA -0.25 0.14 0.82 -0.75 4.35 4.31 2zwoA1 LEU 373 HB2 -1.61 -0.04 0.03 -0.04 1.64 -0.03 2zwoA1 LEU 373 HB3 -0.65 -0.11 0.16 -0.04 1.64 1.00 2zwoA1 LEU 373 HG -0.27 0.16 -0.07 -0.04 1.64 1.42 2zwoA1 LEU 373 HD13 -0.22 0.01 -0.00 -0.04 0.93 0.68 2zwoA1 LEU 373 HD23 -0.15 0.01 -0.14 -0.04 0.89 0.58 2zwoA1 GLY 374 H -0.28 0.02 0.11 -0.55 8.43 7.73 2zwoA1 GLY 374 HA2 -0.01 -0.06 0.30 -0.51 4.01 3.72 2zwoA1 GLY 374 HA3 0.08 0.01 0.40 -0.51 4.01 3.99 2zwoA1 PRO 375 HA -0.00 -0.09 0.51 -0.51 4.44 4.35 2zwoA1 PRO 375 HB2 -0.01 0.14 -0.03 -0.04 2.28 2.33 2zwoA1 PRO 375 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 2zwoA1 PRO 375 HG2 -0.01 -0.05 0.10 -0.04 2.03 2.03 2zwoA1 PRO 375 HG3 -0.00 0.00 0.09 -0.04 2.03 2.08 2zwoA1 PRO 375 HD2 0.05 0.02 0.23 -0.04 3.68 3.94 2zwoA1 PRO 375 HD3 0.01 0.08 0.08 -0.04 3.65 3.78 2zwoA1 THR 376 H 0.00 -0.08 0.14 -0.55 8.28 7.80 2zwoA1 THR 376 HA 0.00 0.10 0.19 -0.75 4.39 3.93 2zwoA1 THR 376 HB 0.02 -0.05 0.08 -0.04 4.32 4.32 2zwoA1 THR 376 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 2zwoA1 GLY 377 H 0.04 0.04 0.11 -0.55 8.43 8.07 2zwoA1 GLY 377 HA2 0.11 -0.01 0.33 -0.51 4.01 3.93 2zwoA1 GLY 377 HA3 0.10 0.01 0.41 -0.51 4.01 4.01 2zwoA1 TRP 378 H 0.20 0.00 0.09 -0.55 7.97 7.71 2zwoA1 TRP 378 HA -0.17 0.22 0.16 -0.75 4.62 4.07 2zwoA1 TRP 378 HB2 -0.93 0.01 0.07 -0.04 3.23 2.34 2zwoA1 TRP 378 HB3 -0.28 -0.08 0.07 -0.04 3.23 2.90 2zwoA1 TRP 378 HD1 -1.22 0.01 0.05 -0.04 7.22 6.03 2zwoA1 TRP 378 HE1 0.12 0.28 0.12 -0.04 10.20 10.67 2zwoA1 TRP 378 HE3 -0.06 -0.01 -0.30 -0.04 7.59 7.17 2zwoA1 TRP 378 HZ2 0.01 0.10 -0.20 -0.04 7.44 7.31 2zwoA1 TRP 378 HZ3 -0.02 -0.07 -0.14 -0.04 7.13 6.86 2zwoA1 TRP 378 HH2 -0.03 -0.03 -0.09 -0.04 7.19 7.01 2zwoA1 ASP 379 H -0.64 0.50 0.19 -0.55 8.40 7.90 2zwoA1 ASP 379 HA -0.40 0.19 0.56 -0.75 4.63 4.22 2zwoA1 ASP 379 HB2 -0.19 -0.25 0.15 -0.04 2.71 2.38 2zwoA1 ASP 379 HB3 -0.12 0.31 -0.03 -0.04 2.70 2.83 2zwoA1 ALA 380 H -0.36 0.16 0.12 -0.55 8.40 7.77 2zwoA1 ALA 380 HA -0.67 0.16 0.11 -0.75 4.34 3.20 2zwoA1 ALA 380 HB3 -0.07 0.02 0.08 -0.04 1.41 1.39 2zwoA1 ASP 381 H -0.31 0.02 -0.25 -0.55 8.40 7.31 2zwoA1 ASP 381 HA -0.29 0.23 0.83 -0.75 4.63 4.64 2zwoA1 ASP 381 HB2 -0.39 -0.01 0.10 -0.04 2.71 2.37 2zwoA1 ASP 381 HB3 -0.65 -0.03 0.04 -0.04 2.70 2.02 2zwoA1 TYR 382 H -0.27 0.11 -0.12 -0.55 8.29 7.47 2zwoA1 TYR 382 HA -0.11 0.00 -0.15 -0.75 4.56 3.54 2zwoA1 TYR 382 HB2 -0.18 0.25 -0.08 -0.04 3.06 3.01 2zwoA1 TYR 382 HB3 -0.09 -0.06 -0.11 -0.04 2.98 2.67 2zwoA1 TYR 382 HD2 -0.08 0.07 -0.20 -0.04 7.15 6.89 2zwoA1 TYR 382 HE2 -0.05 -0.02 -0.14 -0.04 6.85 6.59 2zwoA1 GLY 383 H -0.53 0.23 -0.23 -0.55 8.43 7.36 2zwoA1 GLY 383 HA2 -1.14 0.17 0.27 -0.51 4.01 2.80 2zwoA1 GLY 383 HA3 -0.07 0.09 0.22 -0.51 4.01 3.74 2zwoA1 TYR 384 H 0.23 0.78 0.36 -0.55 8.29 9.11 2zwoA1 TYR 384 HA 0.07 -0.05 0.30 -0.75 4.56 4.13 2zwoA1 TYR 384 HB2 0.12 0.03 0.20 -0.04 3.06 3.37 2zwoA1 TYR 384 HB3 0.08 0.16 0.14 -0.04 2.98 3.32 2zwoA1 TYR 384 HD2 -0.07 0.03 0.09 -0.04 7.15 7.16 2zwoA1 TYR 384 HE2 -0.76 -0.01 0.07 -0.04 6.85 6.10 2zwoA1 GLY 385 H 0.13 0.23 -0.29 -0.55 8.43 7.95 2zwoA1 GLY 385 HA2 0.07 -0.11 0.16 -0.51 4.01 3.62 2zwoA1 GLY 385 HA3 0.04 0.29 0.63 -0.51 4.01 4.47 2zwoA1 VAL 386 H 0.02 0.50 0.26 -0.55 8.24 8.47 2zwoA1 VAL 386 HA 0.08 0.23 0.49 -0.75 4.13 4.17 2zwoA1 VAL 386 HB 0.02 -0.01 0.13 -0.04 2.12 2.22 2zwoA1 VAL 386 HG13 0.04 0.05 -0.17 -0.04 0.97 0.85 2zwoA1 VAL 386 HG23 0.06 -0.03 -0.09 -0.04 0.95 0.85 2zwoA1 VAL 387 H 0.05 0.22 0.29 -0.55 8.24 8.25 2zwoA1 VAL 387 HA 0.05 0.10 0.12 -0.75 4.13 3.65 2zwoA1 VAL 387 HB 0.06 0.02 0.20 -0.04 2.12 2.37 2zwoA1 VAL 387 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.86 2zwoA1 VAL 387 HG23 0.09 0.02 -0.03 -0.04 0.95 0.99 2zwoA1 ARG 388 H 0.03 0.20 0.03 -0.55 8.46 8.16 2zwoA1 ARG 388 HA 0.01 0.24 0.85 -0.75 4.34 4.69 2zwoA1 ARG 388 HB2 0.01 0.16 0.13 -0.04 1.90 2.16 2zwoA1 ARG 388 HB3 0.00 -0.23 0.03 -0.04 1.80 1.55 2zwoA1 ARG 388 HG2 0.00 -0.07 0.02 -0.04 1.67 1.59 2zwoA1 ARG 388 HG3 0.01 0.19 -0.24 -0.04 1.67 1.59 2zwoA1 ARG 388 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 2zwoA1 ARG 388 HD3 0.01 0.44 0.12 -0.04 3.22 3.75 2zwoA1 ALA 389 H 0.01 1.15 0.24 -0.55 8.40 9.26 2zwoA1 ALA 389 HA 0.02 -0.01 0.34 -0.75 4.34 3.94 2zwoA1 ALA 389 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 2zwoA1 ALA 390 H -0.03 0.27 0.05 -0.55 8.40 8.14 2zwoA1 ALA 390 HA -0.03 0.04 0.21 -0.75 4.34 3.81 2zwoA1 ALA 390 HB3 -0.05 0.00 0.12 -0.04 1.41 1.44 2zwoA1 LEU 391 H -0.01 0.12 -0.10 -0.55 8.37 7.83 2zwoA1 LEU 391 HA 0.00 0.01 0.30 -0.75 4.35 3.91 2zwoA1 LEU 391 HB2 -0.00 -0.07 0.12 -0.04 1.64 1.65 2zwoA1 LEU 391 HB3 0.00 0.17 0.09 -0.04 1.64 1.87 2zwoA1 LEU 391 HG -0.00 -0.07 0.03 -0.04 1.64 1.56 2zwoA1 LEU 391 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 2zwoA1 LEU 391 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 2zwoA1 ALA 392 H 0.01 0.53 -0.19 -0.55 8.40 8.20 2zwoA1 ALA 392 HA 0.01 0.02 0.38 -0.75 4.34 4.00 2zwoA1 ALA 392 HB3 0.01 -0.00 0.00 -0.04 1.41 1.38 2zwoA1 VAL 393 H 0.02 0.59 -0.11 -0.55 8.24 8.20 2zwoA1 VAL 393 HA 0.06 0.03 0.48 -0.75 4.13 3.95 2zwoA1 VAL 393 HB 0.03 0.12 0.19 -0.04 2.12 2.42 2zwoA1 VAL 393 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.91 2zwoA1 VAL 393 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 2zwoA1 GLN 394 H 0.02 0.59 0.02 -0.55 8.47 8.55 2zwoA1 GLN 394 HA 0.03 0.02 0.38 -0.75 4.36 4.03 2zwoA1 GLN 394 HB2 0.01 0.05 0.11 -0.04 2.15 2.27 2zwoA1 GLN 394 HB3 0.01 0.12 0.08 -0.04 2.02 2.19 2zwoA1 GLN 394 HG2 0.02 -0.02 -0.08 -0.04 2.40 2.27 2zwoA1 GLN 394 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 2zwoA1 GLN 394 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 2zwoA1 GLN 394 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 2zwoA1 ALA 395 H 0.02 0.51 -0.21 -0.55 8.40 8.18 2zwoA1 ALA 395 HA 0.03 -0.02 0.65 -0.75 4.34 4.25 2zwoA1 ALA 395 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2zwoA1 ALA 396 H 0.07 0.41 -0.15 -0.55 8.40 8.18 2zwoA1 ALA 396 HA 0.11 0.04 0.38 -0.75 4.34 4.12 2zwoA1 ALA 396 HB3 0.18 0.01 0.08 -0.04 1.41 1.64 2zwoA1 LEU 397 H 0.11 0.30 -0.32 -0.55 8.37 7.92 2zwoA1 LEU 397 HA 0.26 0.22 0.98 -0.75 4.35 5.05 2zwoA1 LEU 397 HB2 0.05 -0.01 -0.02 -0.04 1.64 1.62 2zwoA1 LEU 397 HB3 0.02 -0.04 0.12 -0.04 1.64 1.70 2zwoA1 LEU 397 HG 0.09 0.13 -0.05 -0.04 1.64 1.77 2zwoA1 LEU 397 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 2zwoA1 LEU 397 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.67 2zwoA1 GLY 398 H 0.08 0.16 -0.34 -0.55 8.43 7.79 2zwoA1 GLY 398 HA2 0.05 0.08 0.51 -0.51 4.01 4.13 2zwoA1 GLY 398 HA3 0.04 0.05 0.22 -0.51 4.01 3.81