============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 4 1.000 11.048 8.365 -4.343 -99.200 -91.000 PHE 7 1.000 10.298 15.276 -8.838 -99.200 -91.000 PHE 15 1.000 3.281 17.282 17.419 -99.200 -91.000 TYR 32 0.840 23.890 10.671 10.906 -99.200 -91.000 PHE 34 1.000 16.907 14.792 17.981 -99.200 -91.000 TYR 57 0.840 24.560 12.766 24.714 -99.200 -91.000 PHE 61 1.000 14.909 14.981 29.414 -99.200 -91.000 TYR 62 0.840 14.904 19.337 27.099 -99.200 -91.000 HIS 66 0.900 6.293 18.685 21.241 -99.200 -91.000 TRP 76 1.040 13.604 7.173 20.391 -99.200 -91.000 TRP6 76 1.020 14.921 8.832 19.344 -99.200 -91.000 PHE 78 1.000 19.039 4.251 18.773 -99.200 -91.000 PHE 113 1.000 52.619 6.124 12.410 -99.200 -91.000 TYR 119 0.840 38.540 4.079 10.972 -99.200 -91.000 TYR 125 0.840 30.963 17.901 15.162 -99.200 -91.000 TYR 136 0.840 23.097 5.243 30.978 -99.200 -91.000 TYR 145 0.840 17.788 0.787 23.192 -99.200 -91.000 TYR 158 0.840 9.223 -7.205 10.347 -99.200 -91.000 TRP 166 1.040 -1.331 5.402 11.736 -99.200 -91.000 TRP6 166 1.020 -0.901 7.621 11.047 -99.200 -91.000 TYR 173 0.840 10.010 12.603 1.024 -99.200 -91.000 TYR 178 0.840 14.468 -0.392 3.295 -99.200 -91.000 PHE 219 1.000 15.716 4.353 -14.584 -99.200 -91.000 TYR 224 0.840 21.706 0.215 0.043 -99.200 -91.000 PHE 234 1.000 9.073 10.928 -9.541 -99.200 -91.000 TYR 238 0.840 5.295 8.575 -13.446 -99.200 -91.000 TYR 256 0.840 27.709 -4.234 -7.872 -99.200 -91.000 TYR 257 0.840 17.242 -3.568 -11.676 -99.200 -91.000 PHE 264 1.000 16.040 0.166 -1.236 -99.200 -91.000 TYR 273 0.840 9.646 -5.176 17.569 -99.200 -91.000 PHE 288 1.000 24.007 10.844 29.524 -99.200 -91.000 PHE 295 1.000 20.947 18.239 28.332 -99.200 -91.000 TYR 297 0.840 18.000 19.807 39.978 -99.200 -91.000 HIS 303 0.900 11.126 19.497 30.046 -99.200 -91.000 TYR 308 0.840 7.330 8.179 38.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a77A1 GLY 2 HA2 -0.01 -0.01 0.12 -0.51 4.01 3.60 1a77A1 GLY 2 HA3 0.02 -0.24 0.21 -0.51 4.01 3.49 1a77A1 VAL 3 H -0.06 -0.05 0.09 -0.55 8.24 7.68 1a77A1 VAL 3 HA -0.11 0.20 0.39 -0.75 4.13 3.85 1a77A1 VAL 3 HB -0.63 -0.13 0.01 -0.04 2.12 1.33 1a77A1 VAL 3 HG13 -0.55 0.04 -0.12 -0.04 0.97 0.30 1a77A1 VAL 3 HG23 -0.17 0.03 0.04 -0.04 0.95 0.81 1a77A1 GLN 4 H -0.02 0.22 0.12 -0.55 8.47 8.23 1a77A1 GLN 4 HA 0.12 0.11 0.61 -0.75 4.36 4.44 1a77A1 GLN 4 HB2 0.11 0.01 0.22 -0.04 2.15 2.44 1a77A1 GLN 4 HB3 0.13 -0.05 0.15 -0.04 2.02 2.21 1a77A1 GLN 4 HG2 0.04 0.08 0.08 -0.04 2.40 2.56 1a77A1 GLN 4 HG3 0.06 -0.01 0.05 -0.04 2.39 2.46 1a77A1 GLN 4 HE21 0.06 -0.06 -0.08 -0.04 6.97 6.84 1a77A1 GLN 4 HE22 0.03 0.49 0.00 -0.04 7.69 8.17 1a77A1 PHE 5 H 0.06 0.41 -0.05 -0.55 8.34 8.21 1a77A1 PHE 5 HA 0.07 0.11 0.40 -0.75 4.62 4.44 1a77A1 PHE 5 HB2 -0.38 -0.01 -0.00 -0.04 3.15 2.72 1a77A1 PHE 5 HB3 -0.36 0.07 -0.15 -0.04 3.06 2.58 1a77A1 PHE 5 HD2 0.14 0.01 -0.16 -0.04 7.28 7.22 1a77A1 PHE 5 HE2 0.08 -0.01 -0.19 -0.04 7.38 7.23 1a77A1 PHE 5 HZ 0.01 0.14 -0.08 -0.04 7.32 7.35 1a77A1 GLY 6 H -0.22 0.06 -0.10 -0.55 8.43 7.63 1a77A1 GLY 6 HA2 -0.34 0.08 0.27 -0.51 4.01 3.51 1a77A1 GLY 6 HA3 -0.05 0.03 0.25 -0.51 4.01 3.73 1a77A1 ASP 7 H -0.32 0.08 -0.12 -0.55 8.40 7.49 1a77A1 ASP 7 HA -0.35 0.11 0.40 -0.75 4.63 4.03 1a77A1 ASP 7 HB2 -0.92 -0.04 0.05 -0.04 2.71 1.77 1a77A1 ASP 7 HB3 -1.02 0.02 -0.01 -0.04 2.70 1.65 1a77A1 PHE 8 H -0.43 0.45 -0.29 -0.55 8.34 7.51 1a77A1 PHE 8 HA -0.43 0.25 0.98 -0.75 4.62 4.67 1a77A1 PHE 8 HB2 -1.95 0.02 -0.01 -0.04 3.15 1.17 1a77A1 PHE 8 HB3 -1.65 -0.02 0.08 -0.04 3.06 1.43 1a77A1 PHE 8 HD2 -0.32 0.11 -0.04 -0.04 7.28 6.99 1a77A1 PHE 8 HE2 -0.03 0.07 0.00 -0.04 7.38 7.38 1a77A1 PHE 8 HZ -0.00 0.00 0.01 -0.04 7.32 7.29 1a77A1 ILE 9 H -0.28 0.37 -0.10 -0.55 8.25 7.69 1a77A1 ILE 9 HA -0.19 0.25 1.02 -0.75 4.18 4.51 1a77A1 ILE 9 HB -0.17 0.03 -0.01 -0.04 1.89 1.69 1a77A1 ILE 9 HG12 -0.32 0.12 -0.21 -0.04 1.49 1.04 1a77A1 ILE 9 HG13 -0.19 0.08 -0.26 -0.04 1.21 0.79 1a77A1 ILE 9 HG23 -0.38 -0.02 -0.20 -0.04 0.93 0.28 1a77A1 ILE 9 HD13 -0.33 -0.05 -0.18 -0.04 0.88 0.29 1a77A1 PRO 10 HA -0.06 0.07 0.48 -0.51 4.44 4.42 1a77A1 PRO 10 HB2 -0.03 -0.01 -0.07 -0.04 2.28 2.13 1a77A1 PRO 10 HB3 -0.04 0.05 0.06 -0.04 2.02 2.04 1a77A1 PRO 10 HG2 -0.05 -0.09 -0.05 -0.04 2.03 1.80 1a77A1 PRO 10 HG3 -0.04 0.10 -0.02 -0.04 2.03 2.03 1a77A1 PRO 10 HD2 -0.10 0.02 0.24 -0.04 3.68 3.81 1a77A1 PRO 10 HD3 -0.09 0.21 0.13 -0.04 3.65 3.86 1a77A1 LYS 11 H -0.03 0.30 0.27 -0.55 8.42 8.41 1a77A1 LYS 11 HA 0.02 0.12 0.71 -0.75 4.32 4.42 1a77A1 LYS 11 HB2 0.07 -0.04 -0.07 -0.04 1.87 1.79 1a77A1 LYS 11 HB3 0.03 0.08 -0.29 -0.04 1.79 1.57 1a77A1 LYS 11 HG2 0.00 -0.04 -0.21 -0.04 1.46 1.17 1a77A1 LYS 11 HG3 0.04 -0.05 -0.22 -0.04 1.46 1.19 1a77A1 LYS 11 HD2 -0.05 0.23 -0.03 -0.04 1.69 1.79 1a77A1 LYS 11 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.49 1a77A1 LYS 11 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.85 1a77A1 LYS 11 HE3 0.11 -0.08 -0.12 -0.04 2.99 2.86 1a77A1 ASN 12 H 0.03 0.60 0.26 -0.55 8.53 8.88 1a77A1 ASN 12 HA 0.02 0.12 0.93 -0.75 4.76 5.08 1a77A1 ASN 12 HB2 0.04 -0.01 -0.02 -0.04 2.88 2.85 1a77A1 ASN 12 HB3 0.03 0.04 0.05 -0.04 2.79 2.86 1a77A1 ASN 12 HD21 0.01 -0.04 -0.17 -0.04 7.03 6.79 1a77A1 ASN 12 HD22 0.02 0.21 0.01 -0.04 7.74 7.94 1a77A1 ILE 13 H 0.03 0.11 0.15 -0.55 8.25 7.99 1a77A1 ILE 13 HA 0.04 0.29 0.61 -0.75 4.18 4.37 1a77A1 ILE 13 HB 0.03 -0.06 0.15 -0.04 1.89 1.96 1a77A1 ILE 13 HG12 0.03 0.11 -0.02 -0.04 1.49 1.57 1a77A1 ILE 13 HG13 0.03 -0.07 0.01 -0.04 1.21 1.13 1a77A1 ILE 13 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 1a77A1 ILE 13 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 1a77A1 ILE 14 H 0.06 0.56 0.15 -0.55 8.25 8.47 1a77A1 ILE 14 HA 0.05 0.13 0.84 -0.75 4.18 4.44 1a77A1 ILE 14 HB 0.09 0.01 -0.15 -0.04 1.89 1.80 1a77A1 ILE 14 HG12 0.03 0.19 -0.14 -0.04 1.49 1.53 1a77A1 ILE 14 HG13 0.05 -0.07 0.04 -0.04 1.21 1.20 1a77A1 ILE 14 HG23 0.07 -0.00 -0.29 -0.04 0.93 0.67 1a77A1 ILE 14 HD13 0.12 0.03 -0.16 -0.04 0.88 0.82 1a77A1 SER 15 H 0.04 0.10 0.10 -0.55 8.46 8.15 1a77A1 SER 15 HA 0.11 0.22 0.70 -0.75 4.49 4.76 1a77A1 SER 15 HB2 0.07 -0.04 0.16 -0.04 3.95 4.10 1a77A1 SER 15 HB3 0.05 0.09 0.08 -0.04 3.93 4.11 1a77A1 PHE 16 H 0.27 0.17 0.17 -0.55 8.34 8.40 1a77A1 PHE 16 HA -0.01 0.16 0.41 -0.75 4.62 4.43 1a77A1 PHE 16 HB2 0.02 -0.04 0.17 -0.04 3.15 3.25 1a77A1 PHE 16 HB3 -0.02 0.06 -0.04 -0.04 3.06 3.02 1a77A1 PHE 16 HD2 -0.03 0.00 -0.01 -0.04 7.28 7.20 1a77A1 PHE 16 HE2 -0.15 0.08 -0.05 -0.04 7.38 7.22 1a77A1 PHE 16 HZ 0.12 0.01 -0.07 -0.04 7.32 7.34 1a77A1 GLU 17 H 0.11 0.02 -0.11 -0.55 8.60 8.07 1a77A1 GLU 17 HA 0.02 0.18 0.43 -0.75 4.29 4.16 1a77A1 GLU 17 HB2 0.04 0.01 0.09 -0.04 2.09 2.19 1a77A1 GLU 17 HB3 0.02 -0.08 0.05 -0.04 1.99 1.94 1a77A1 GLU 17 HG2 -0.02 0.07 -0.08 -0.04 2.34 2.27 1a77A1 GLU 17 HG3 0.00 0.02 0.02 -0.04 2.34 2.35 1a77A1 ASP 18 H -0.01 0.01 -0.34 -0.55 8.40 7.51 1a77A1 ASP 18 HA -0.08 0.14 0.45 -0.75 4.63 4.39 1a77A1 ASP 18 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.68 1a77A1 ASP 18 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 1a77A1 LEU 19 H -0.13 0.20 -0.83 -0.55 8.37 7.07 1a77A1 LEU 19 HA -0.33 0.07 0.60 -0.75 4.35 3.94 1a77A1 LEU 19 HB2 -0.28 0.03 0.06 -0.04 1.64 1.41 1a77A1 LEU 19 HB3 -0.34 0.03 -0.09 -0.04 1.64 1.20 1a77A1 LEU 19 HG -0.18 -0.05 -0.10 -0.04 1.64 1.27 1a77A1 LEU 19 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1a77A1 LEU 19 HD23 -0.28 0.00 -0.19 -0.04 0.89 0.38 1a77A1 LYS 20 H -0.14 0.18 -0.25 -0.55 8.42 7.66 1a77A1 LYS 20 HA -0.12 0.25 0.42 -0.75 4.32 4.11 1a77A1 LYS 20 HB2 -0.06 0.05 0.27 -0.04 1.87 2.09 1a77A1 LYS 20 HB3 -0.09 -0.08 0.07 -0.04 1.79 1.66 1a77A1 LYS 20 HG2 -0.05 0.28 -0.01 -0.04 1.46 1.64 1a77A1 LYS 20 HG3 -0.03 -0.13 0.01 -0.04 1.46 1.27 1a77A1 LYS 20 HD2 -0.06 -0.05 -0.11 -0.04 1.69 1.43 1a77A1 LYS 20 HD3 -0.06 0.05 -0.09 -0.04 1.68 1.54 1a77A1 LYS 20 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1a77A1 LYS 20 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 1a77A1 GLY 21 H -0.10 0.51 0.31 -0.55 8.43 8.60 1a77A1 GLY 21 HA2 -0.08 -0.00 0.48 -0.51 4.01 3.89 1a77A1 GLY 21 HA3 -0.11 -0.02 0.52 -0.51 4.01 3.89 1a77A1 LYS 22 H -0.20 0.46 -0.23 -0.55 8.42 7.89 1a77A1 LYS 22 HA -0.19 0.09 0.75 -0.75 4.32 4.22 1a77A1 LYS 22 HB2 -0.22 0.02 0.00 -0.04 1.87 1.63 1a77A1 LYS 22 HB3 -0.17 -0.09 0.02 -0.04 1.79 1.51 1a77A1 LYS 22 HG2 -0.54 0.21 -0.23 -0.04 1.46 0.85 1a77A1 LYS 22 HG3 -1.30 -0.10 -0.04 -0.04 1.46 -0.02 1a77A1 LYS 22 HD2 -1.05 -0.08 -0.00 -0.04 1.69 0.52 1a77A1 LYS 22 HD3 -0.47 0.05 -0.22 -0.04 1.68 1.00 1a77A1 LYS 22 HE2 -0.88 -0.08 -0.03 -0.04 2.99 1.95 1a77A1 LYS 22 HE3 -0.54 0.05 -0.08 -0.04 2.99 2.38 1a77A1 LYS 23 H 0.01 0.12 0.25 -0.55 8.42 8.25 1a77A1 LYS 23 HA -0.00 0.26 0.90 -0.75 4.32 4.73 1a77A1 LYS 23 HB2 0.04 -0.10 0.21 -0.04 1.87 1.98 1a77A1 LYS 23 HB3 0.02 0.10 0.15 -0.04 1.79 2.01 1a77A1 LYS 23 HG2 0.00 0.02 0.03 -0.04 1.46 1.48 1a77A1 LYS 23 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 1a77A1 LYS 23 HD2 0.03 0.21 0.10 -0.04 1.69 1.99 1a77A1 LYS 23 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 1a77A1 LYS 23 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1a77A1 LYS 23 HE3 -0.00 0.04 0.05 -0.04 2.99 3.03 1a77A1 VAL 24 H -0.01 0.61 0.24 -0.55 8.24 8.53 1a77A1 VAL 24 HA 0.03 0.07 0.95 -0.75 4.13 4.43 1a77A1 VAL 24 HB -0.05 -0.04 -0.16 -0.04 2.12 1.83 1a77A1 VAL 24 HG13 0.09 -0.01 -0.38 -0.04 0.97 0.63 1a77A1 VAL 24 HG23 -0.07 -0.01 -0.26 -0.04 0.95 0.56 1a77A1 ALA 25 H -0.07 0.66 0.31 -0.55 8.40 8.76 1a77A1 ALA 25 HA -0.13 0.30 0.94 -0.75 4.34 4.69 1a77A1 ALA 25 HB3 -0.10 -0.01 0.07 -0.04 1.41 1.32 1a77A1 ILE 26 H -0.32 0.71 0.28 -0.55 8.25 8.37 1a77A1 ILE 26 HA -0.33 0.07 0.81 -0.75 4.18 3.97 1a77A1 ILE 26 HB -1.15 -0.03 0.07 -0.04 1.89 0.74 1a77A1 ILE 26 HG12 -0.43 -0.02 -0.12 -0.04 1.49 0.88 1a77A1 ILE 26 HG13 -0.48 0.06 -0.15 -0.04 1.21 0.60 1a77A1 ILE 26 HG23 -1.07 -0.02 -0.28 -0.04 0.93 -0.48 1a77A1 ILE 26 HD13 -0.91 0.02 -0.14 -0.04 0.88 -0.18 1a77A1 ASP 27 H -0.25 0.75 0.35 -0.55 8.40 8.69 1a77A1 ASP 27 HA -0.16 0.10 0.63 -0.75 4.63 4.44 1a77A1 ASP 27 HB2 -0.11 0.10 0.13 -0.04 2.71 2.79 1a77A1 ASP 27 HB3 -0.13 -0.03 0.36 -0.04 2.70 2.87 1a77A1 GLY 28 H -0.28 0.73 0.40 -0.55 8.43 8.74 1a77A1 GLY 28 HA2 -0.09 0.06 0.29 -0.51 4.01 3.77 1a77A1 GLY 28 HA3 -0.53 0.15 0.29 -0.51 4.01 3.41 1a77A1 MET 29 H -0.02 0.15 0.07 -0.55 8.47 8.12 1a77A1 MET 29 HA -0.03 0.11 0.48 -0.75 4.52 4.33 1a77A1 MET 29 HB2 0.09 -0.08 0.13 -0.04 2.15 2.25 1a77A1 MET 29 HB3 0.12 0.10 0.06 -0.04 2.03 2.26 1a77A1 MET 29 HG2 0.13 -0.10 0.20 -0.04 2.63 2.82 1a77A1 MET 29 HG3 0.11 0.06 0.12 -0.04 2.56 2.80 1a77A1 MET 29 HE3 -0.13 0.02 0.01 -0.04 2.10 1.97 1a77A1 ASN 30 H 0.00 0.06 -0.22 -0.55 8.53 7.82 1a77A1 ASN 30 HA 0.15 0.09 0.43 -0.75 4.76 4.68 1a77A1 ASN 30 HB2 0.00 -0.05 0.14 -0.04 2.88 2.93 1a77A1 ASN 30 HB3 -0.07 0.17 0.17 -0.04 2.79 3.02 1a77A1 ASN 30 HD21 -0.02 0.07 0.02 -0.04 7.03 7.06 1a77A1 ASN 30 HD22 0.01 0.05 0.06 -0.04 7.74 7.82 1a77A1 ALA 31 H -0.13 0.56 -0.13 -0.55 8.40 8.15 1a77A1 ALA 31 HA -0.32 -0.01 0.46 -0.75 4.34 3.70 1a77A1 ALA 31 HB3 -0.29 0.04 0.05 -0.04 1.41 1.17 1a77A1 LEU 32 H -0.05 0.65 -0.01 -0.55 8.37 8.41 1a77A1 LEU 32 HA 0.02 0.02 0.42 -0.75 4.35 4.06 1a77A1 LEU 32 HB2 -0.06 0.09 0.17 -0.04 1.64 1.80 1a77A1 LEU 32 HB3 -0.09 -0.03 -0.07 -0.04 1.64 1.41 1a77A1 LEU 32 HG 0.14 -0.05 -0.03 -0.04 1.64 1.66 1a77A1 LEU 32 HD13 0.35 0.02 -0.03 -0.04 0.93 1.23 1a77A1 LEU 32 HD23 0.26 0.01 -0.10 -0.04 0.89 1.03 1a77A1 TYR 33 H -0.01 0.50 -0.19 -0.55 8.29 8.03 1a77A1 TYR 33 HA 0.04 0.02 0.49 -0.75 4.56 4.37 1a77A1 TYR 33 HB2 -0.02 0.08 0.16 -0.04 3.06 3.25 1a77A1 TYR 33 HB3 0.00 -0.00 0.00 -0.04 2.98 2.94 1a77A1 TYR 33 HD2 0.02 -0.04 -0.06 -0.04 7.15 7.02 1a77A1 TYR 33 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.77 1a77A1 GLN 34 H -0.01 0.42 -0.21 -0.55 8.47 8.12 1a77A1 GLN 34 HA 0.06 0.02 0.42 -0.75 4.36 4.10 1a77A1 GLN 34 HB2 -0.08 0.11 0.19 -0.04 2.15 2.33 1a77A1 GLN 34 HB3 -0.24 0.18 0.15 -0.04 2.02 2.08 1a77A1 GLN 34 HG2 -0.02 -0.14 -0.11 -0.04 2.40 2.09 1a77A1 GLN 34 HG3 0.07 0.09 -0.21 -0.04 2.39 2.29 1a77A1 GLN 34 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 1a77A1 GLN 34 HE22 0.07 0.02 -0.03 -0.04 7.69 7.71 1a77A1 PHE 35 H -0.11 0.53 -0.11 -0.55 8.34 8.10 1a77A1 PHE 35 HA 0.08 0.06 0.38 -0.75 4.62 4.39 1a77A1 PHE 35 HB2 0.09 0.06 0.09 -0.04 3.15 3.35 1a77A1 PHE 35 HB3 0.09 0.04 -0.11 -0.04 3.06 3.04 1a77A1 PHE 35 HD2 0.14 -0.00 0.01 -0.04 7.28 7.39 1a77A1 PHE 35 HE2 0.30 0.08 -0.11 -0.04 7.38 7.61 1a77A1 PHE 35 HZ 0.37 0.05 -0.19 -0.04 7.32 7.51 1a77A1 LEU 36 H 0.19 0.40 -0.27 -0.55 8.37 8.15 1a77A1 LEU 36 HA 0.12 -0.04 0.39 -0.75 4.35 4.06 1a77A1 LEU 36 HB2 0.18 0.11 0.17 -0.04 1.64 2.06 1a77A1 LEU 36 HB3 0.20 -0.02 0.01 -0.04 1.64 1.78 1a77A1 LEU 36 HG 0.11 0.04 0.04 -0.04 1.64 1.79 1a77A1 LEU 36 HD13 0.10 -0.03 -0.10 -0.04 0.93 0.86 1a77A1 LEU 36 HD23 0.06 -0.02 0.00 -0.04 0.89 0.89 1a77A1 THR 37 H 0.14 0.35 -0.32 -0.55 8.28 7.90 1a77A1 THR 37 HA 0.10 0.08 0.50 -0.75 4.39 4.31 1a77A1 THR 37 HB 0.06 -0.04 0.03 -0.04 4.32 4.32 1a77A1 THR 37 HG23 0.09 0.13 0.05 -0.04 1.22 1.44 1a77A1 SER 38 H 0.12 0.51 -0.00 -0.55 8.46 8.54 1a77A1 SER 38 HA 0.06 0.18 0.83 -0.75 4.49 4.81 1a77A1 SER 38 HB2 0.07 -0.06 0.08 -0.04 3.95 3.99 1a77A1 SER 38 HB3 0.08 -0.07 0.03 -0.04 3.93 3.93 1a77A1 ILE 39 H 0.12 0.62 -0.04 -0.55 8.25 8.39 1a77A1 ILE 39 HA 0.02 0.13 0.86 -0.75 4.18 4.43 1a77A1 ILE 39 HB 0.06 0.09 0.27 -0.04 1.89 2.27 1a77A1 ILE 39 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 1a77A1 ILE 39 HG13 0.13 -0.04 -0.03 -0.04 1.21 1.23 1a77A1 ILE 39 HG23 -0.03 -0.03 0.02 -0.04 0.93 0.85 1a77A1 ILE 39 HD13 -0.12 -0.03 0.03 -0.04 0.88 0.73 1a77A1 ARG 40 H 0.01 0.33 -0.08 -0.55 8.46 8.17 1a77A1 ARG 40 HA -0.00 0.04 0.81 -0.75 4.34 4.44 1a77A1 ARG 40 HB2 0.02 0.04 -0.16 -0.04 1.90 1.76 1a77A1 ARG 40 HB3 0.02 -0.12 -0.33 -0.04 1.80 1.33 1a77A1 ARG 40 HG2 0.05 0.03 -0.58 -0.04 1.67 1.13 1a77A1 ARG 40 HG3 0.05 0.15 -0.46 -0.04 1.67 1.36 1a77A1 ARG 40 HD2 0.06 0.01 -0.06 -0.04 3.22 3.19 1a77A1 ARG 40 HD3 0.05 0.06 -0.57 -0.04 3.22 2.72 1a77A1 LEU 41 H -0.00 0.74 0.15 -0.55 8.37 8.71 1a77A1 LEU 41 HA -0.02 0.15 0.61 -0.75 4.35 4.33 1a77A1 LEU 41 HB2 -0.01 0.25 0.12 -0.04 1.64 1.96 1a77A1 LEU 41 HB3 -0.01 -0.27 0.13 -0.04 1.64 1.45 1a77A1 LEU 41 HG -0.02 -0.06 0.08 -0.04 1.64 1.59 1a77A1 LEU 41 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.77 1a77A1 LEU 41 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 1a77A1 ARG 42 H -0.01 0.14 0.16 -0.55 8.46 8.20 1a77A1 ARG 42 HA -0.01 0.17 0.47 -0.75 4.34 4.22 1a77A1 ARG 42 HB2 -0.01 -0.04 0.19 -0.04 1.90 2.00 1a77A1 ARG 42 HB3 -0.01 0.04 -0.02 -0.04 1.80 1.78 1a77A1 ARG 42 HG2 -0.01 0.04 0.09 -0.04 1.67 1.76 1a77A1 ARG 42 HG3 -0.01 0.01 0.06 -0.04 1.67 1.68 1a77A1 ARG 42 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1a77A1 ARG 42 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1a77A1 ASP 43 H -0.00 0.03 -0.11 -0.55 8.40 7.77 1a77A1 ASP 43 HA 0.00 0.21 0.59 -0.75 4.63 4.67 1a77A1 ASP 43 HB2 0.01 0.06 0.16 -0.04 2.71 2.90 1a77A1 ASP 43 HB3 0.00 -0.01 0.07 -0.04 2.70 2.72 1a77A1 GLY 44 H 0.01 0.37 -0.84 -0.55 8.43 7.42 1a77A1 GLY 44 HA2 0.02 0.11 0.20 -0.51 4.01 3.82 1a77A1 GLY 44 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 1a77A1 SER 45 H 0.01 -0.14 -0.47 -0.55 8.46 7.31 1a77A1 SER 45 HA 0.04 0.24 0.72 -0.75 4.49 4.73 1a77A1 SER 45 HB2 0.01 0.06 0.06 -0.04 3.95 4.04 1a77A1 SER 45 HB3 0.01 -0.02 -0.05 -0.04 3.93 3.83 1a77A1 PRO 46 HA -0.01 0.16 0.58 -0.51 4.44 4.66 1a77A1 PRO 46 HB2 -0.14 -0.02 0.06 -0.04 2.28 2.14 1a77A1 PRO 46 HB3 -0.03 0.11 0.17 -0.04 2.02 2.24 1a77A1 PRO 46 HG2 -0.17 0.01 0.03 -0.04 2.03 1.86 1a77A1 PRO 46 HG3 -0.24 0.03 0.10 -0.04 2.03 1.87 1a77A1 PRO 46 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1a77A1 PRO 46 HD3 0.09 0.24 0.24 -0.04 3.65 4.18 1a77A1 LEU 47 H -0.04 0.23 0.26 -0.55 8.37 8.27 1a77A1 LEU 47 HA -0.06 0.11 0.49 -0.75 4.35 4.13 1a77A1 LEU 47 HB2 -0.05 0.03 0.17 -0.04 1.64 1.75 1a77A1 LEU 47 HB3 -0.07 -0.08 -0.13 -0.04 1.64 1.31 1a77A1 LEU 47 HG -0.12 0.04 -0.02 -0.04 1.64 1.49 1a77A1 LEU 47 HD13 -0.06 0.03 -0.19 -0.04 0.93 0.67 1a77A1 LEU 47 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 1a77A1 ARG 48 H -0.05 0.27 0.20 -0.55 8.46 8.33 1a77A1 ARG 48 HA -0.05 0.11 0.91 -0.75 4.34 4.56 1a77A1 ARG 48 HB2 -0.04 0.01 -0.10 -0.04 1.90 1.72 1a77A1 ARG 48 HB3 -0.04 -0.07 -0.37 -0.04 1.80 1.28 1a77A1 ARG 48 HG2 -0.11 -0.06 -0.42 -0.04 1.67 1.04 1a77A1 ARG 48 HG3 -0.08 0.14 -0.56 -0.04 1.67 1.13 1a77A1 ARG 48 HD2 -0.04 -0.04 -0.09 -0.04 3.22 3.00 1a77A1 ARG 48 HD3 -0.06 0.13 -0.11 -0.04 3.22 3.14 1a77A1 ASN 49 H 0.00 0.52 0.21 -0.55 8.53 8.72 1a77A1 ASN 49 HA 0.01 0.26 0.60 -0.75 4.76 4.88 1a77A1 ASN 49 HB2 0.01 -0.07 0.04 -0.04 2.88 2.82 1a77A1 ASN 49 HB3 0.04 0.18 0.09 -0.04 2.79 3.05 1a77A1 ASN 49 HD21 0.02 -0.07 0.03 -0.04 7.03 6.97 1a77A1 ASN 49 HD22 0.00 0.16 0.12 -0.04 7.74 7.98 1a77A1 ARG 50 H 0.00 0.22 0.09 -0.55 8.46 8.22 1a77A1 ARG 50 HA -0.01 0.15 0.41 -0.75 4.34 4.14 1a77A1 ARG 50 HB2 -0.00 0.03 0.06 -0.04 1.90 1.94 1a77A1 ARG 50 HB3 -0.00 0.02 0.13 -0.04 1.80 1.91 1a77A1 ARG 50 HG2 -0.00 -0.03 0.07 -0.04 1.67 1.67 1a77A1 ARG 50 HG3 -0.00 0.04 0.07 -0.04 1.67 1.74 1a77A1 ARG 50 HD2 -0.01 0.00 0.05 -0.04 3.22 3.22 1a77A1 ARG 50 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1a77A1 LYS 51 H -0.00 0.04 -0.38 -0.55 8.42 7.52 1a77A1 LYS 51 HA -0.00 0.19 0.65 -0.75 4.32 4.41 1a77A1 LYS 51 HB2 0.00 -0.06 0.01 -0.04 1.87 1.78 1a77A1 LYS 51 HB3 0.00 0.04 0.13 -0.04 1.79 1.92 1a77A1 LYS 51 HG2 -0.00 -0.11 -0.08 -0.04 1.46 1.23 1a77A1 LYS 51 HG3 -0.00 0.08 0.03 -0.04 1.46 1.52 1a77A1 LYS 51 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 1a77A1 LYS 51 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1a77A1 LYS 51 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 1a77A1 LYS 51 HE3 -0.00 -0.01 -0.19 -0.04 2.99 2.75 1a77A1 GLY 52 H -0.01 0.43 -0.41 -0.55 8.43 7.89 1a77A1 GLY 52 HA2 -0.02 0.07 0.22 -0.51 4.01 3.77 1a77A1 GLY 52 HA3 -0.01 0.13 0.51 -0.51 4.01 4.13 1a77A1 GLU 53 H -0.00 -0.05 -0.27 -0.55 8.60 7.73 1a77A1 GLU 53 HA -0.02 0.14 0.64 -0.75 4.29 4.29 1a77A1 GLU 53 HB2 0.03 -0.07 0.05 -0.04 2.09 2.06 1a77A1 GLU 53 HB3 0.04 0.07 -0.02 -0.04 1.99 2.05 1a77A1 GLU 53 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 1a77A1 GLU 53 HG3 0.01 0.05 -0.17 -0.04 2.34 2.19 1a77A1 ILE 54 H -0.09 0.14 0.22 -0.55 8.25 7.97 1a77A1 ILE 54 HA -0.11 0.30 0.70 -0.75 4.18 4.32 1a77A1 ILE 54 HB -0.18 -0.02 0.22 -0.04 1.89 1.88 1a77A1 ILE 54 HG12 -0.28 0.10 -0.02 -0.04 1.49 1.25 1a77A1 ILE 54 HG13 -0.26 0.03 0.10 -0.04 1.21 1.03 1a77A1 ILE 54 HG23 -0.17 -0.01 0.01 -0.04 0.93 0.71 1a77A1 ILE 54 HD13 -0.95 0.00 0.08 -0.04 0.88 -0.02 1a77A1 THR 55 H -0.08 0.64 0.22 -0.55 8.28 8.52 1a77A1 THR 55 HA -0.37 0.15 0.89 -0.75 4.39 4.30 1a77A1 THR 55 HB 0.43 -0.07 0.06 -0.04 4.32 4.69 1a77A1 THR 55 HG23 0.21 0.09 -0.13 -0.04 1.22 1.34 1a77A1 SER 56 H -0.09 0.25 0.14 -0.55 8.46 8.21 1a77A1 SER 56 HA -0.01 0.09 0.44 -0.75 4.49 4.26 1a77A1 SER 56 HB2 -0.02 -0.08 0.15 -0.04 3.95 3.96 1a77A1 SER 56 HB3 0.06 0.14 -0.11 -0.04 3.93 3.99 1a77A1 ALA 57 H -0.12 0.12 -0.28 -0.55 8.40 7.57 1a77A1 ALA 57 HA 0.29 0.07 0.41 -0.75 4.34 4.36 1a77A1 ALA 57 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 1a77A1 TYR 58 H -0.37 0.14 -0.22 -0.55 8.29 7.29 1a77A1 TYR 58 HA 0.08 0.03 0.39 -0.75 4.56 4.31 1a77A1 TYR 58 HB2 0.15 0.12 0.05 -0.04 3.06 3.35 1a77A1 TYR 58 HB3 0.00 -0.01 0.01 -0.04 2.98 2.95 1a77A1 TYR 58 HD2 0.04 0.01 -0.06 -0.04 7.15 7.10 1a77A1 TYR 58 HE2 0.05 0.08 -0.02 -0.04 6.85 6.92 1a77A1 ASN 59 H 0.25 0.52 -0.26 -0.55 8.53 8.50 1a77A1 ASN 59 HA 0.58 -0.02 0.39 -0.75 4.76 4.96 1a77A1 ASN 59 HB2 0.10 0.01 0.05 -0.04 2.88 3.00 1a77A1 ASN 59 HB3 0.03 0.21 0.17 -0.04 2.79 3.16 1a77A1 ASN 59 HD21 -0.16 -0.01 -0.02 -0.04 7.03 6.80 1a77A1 ASN 59 HD22 -0.29 -0.00 -0.02 -0.04 7.74 7.39 1a77A1 GLY 60 H -0.23 0.46 -0.07 -0.55 8.43 8.05 1a77A1 GLY 60 HA2 -0.57 0.02 0.42 -0.51 4.01 3.38 1a77A1 GLY 60 HA3 -2.41 0.05 0.32 -0.51 4.01 1.46 1a77A1 VAL 61 H -0.02 0.59 -0.10 -0.55 8.24 8.16 1a77A1 VAL 61 HA 0.26 -0.01 0.32 -0.75 4.13 3.94 1a77A1 VAL 61 HB 0.06 0.06 0.14 -0.04 2.12 2.34 1a77A1 VAL 61 HG13 -0.36 0.01 -0.17 -0.04 0.97 0.41 1a77A1 VAL 61 HG23 -0.01 0.01 0.00 -0.04 0.95 0.92 1a77A1 PHE 62 H 0.15 0.51 -0.22 -0.55 8.34 8.22 1a77A1 PHE 62 HA -0.11 0.07 0.42 -0.75 4.62 4.26 1a77A1 PHE 62 HB2 -0.19 0.02 0.09 -0.04 3.15 3.03 1a77A1 PHE 62 HB3 -0.31 0.00 0.17 -0.04 3.06 2.88 1a77A1 PHE 62 HD2 -0.93 0.01 -0.05 -0.04 7.28 6.27 1a77A1 PHE 62 HE2 -0.26 -0.01 -0.07 -0.04 7.38 7.00 1a77A1 PHE 62 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 1a77A1 TYR 63 H 0.07 0.51 0.09 -0.55 8.29 8.40 1a77A1 TYR 63 HA -0.28 0.03 0.44 -0.75 4.56 4.00 1a77A1 TYR 63 HB2 -0.04 0.13 0.13 -0.04 3.06 3.24 1a77A1 TYR 63 HB3 -0.09 -0.02 -0.01 -0.04 2.98 2.83 1a77A1 TYR 63 HD2 -0.25 0.09 0.06 -0.04 7.15 7.00 1a77A1 TYR 63 HE2 -0.33 -0.01 -0.05 -0.04 6.85 6.42 1a77A1 LYS 64 H 0.09 0.49 -0.05 -0.55 8.42 8.40 1a77A1 LYS 64 HA 0.21 0.03 0.44 -0.75 4.32 4.24 1a77A1 LYS 64 HB2 0.10 0.13 0.21 -0.04 1.87 2.27 1a77A1 LYS 64 HB3 0.44 -0.02 -0.04 -0.04 1.79 2.12 1a77A1 LYS 64 HG2 0.48 -0.10 -0.00 -0.04 1.46 1.80 1a77A1 LYS 64 HG3 0.31 0.01 -0.04 -0.04 1.46 1.70 1a77A1 LYS 64 HD2 0.11 -0.08 -0.03 -0.04 1.69 1.65 1a77A1 LYS 64 HD3 0.20 0.03 -0.03 -0.04 1.68 1.85 1a77A1 LYS 64 HE2 0.24 0.44 0.01 -0.04 2.99 3.64 1a77A1 LYS 64 HE3 0.16 -0.06 -0.03 -0.04 2.99 3.02 1a77A1 THR 65 H 0.23 0.39 -0.28 -0.55 8.28 8.06 1a77A1 THR 65 HA 0.30 -0.01 0.37 -0.75 4.39 4.30 1a77A1 THR 65 HB 0.11 0.14 0.17 -0.04 4.32 4.70 1a77A1 THR 65 HG23 0.23 -0.02 -0.06 -0.04 1.22 1.33 1a77A1 ILE 66 H -0.01 0.40 -0.22 -0.55 8.25 7.87 1a77A1 ILE 66 HA 0.02 0.06 0.47 -0.75 4.18 3.98 1a77A1 ILE 66 HB -0.07 0.08 0.15 -0.04 1.89 2.01 1a77A1 ILE 66 HG12 -0.13 -0.02 0.05 -0.04 1.49 1.34 1a77A1 ILE 66 HG13 -0.34 0.15 0.09 -0.04 1.21 1.07 1a77A1 ILE 66 HG23 0.09 -0.02 -0.10 -0.04 0.93 0.85 1a77A1 ILE 66 HD13 -0.72 -0.03 -0.06 -0.04 0.88 0.03 1a77A1 HIS 67 H 0.21 0.50 -0.18 -0.55 8.41 8.40 1a77A1 HIS 67 HA 0.09 -0.03 0.35 -0.75 4.63 4.29 1a77A1 HIS 67 HB2 0.10 0.02 0.12 -0.04 3.26 3.46 1a77A1 HIS 67 HB3 0.14 0.18 0.16 -0.04 3.20 3.65 1a77A1 HIS 67 HD2 0.21 0.05 -0.09 -0.04 6.97 7.10 1a77A1 HIS 67 HE1 -0.22 -0.04 -0.03 -0.04 7.75 7.41 1a77A1 LEU 68 H 0.18 0.44 -0.25 -0.55 8.37 8.19 1a77A1 LEU 68 HA 0.05 0.00 0.40 -0.75 4.35 4.04 1a77A1 LEU 68 HB2 0.12 0.13 0.17 -0.04 1.64 2.02 1a77A1 LEU 68 HB3 0.03 0.22 -0.03 -0.04 1.64 1.82 1a77A1 LEU 68 HG -0.01 -0.03 -0.09 -0.04 1.64 1.46 1a77A1 LEU 68 HD13 0.21 0.00 -0.08 -0.04 0.93 1.02 1a77A1 LEU 68 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.79 1a77A1 LEU 69 H 0.07 0.46 -0.06 -0.55 8.37 8.29 1a77A1 LEU 69 HA 0.01 0.06 0.36 -0.75 4.35 4.03 1a77A1 LEU 69 HB2 0.04 0.06 0.21 -0.04 1.64 1.90 1a77A1 LEU 69 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.54 1a77A1 LEU 69 HG 0.07 0.11 0.14 -0.04 1.64 1.92 1a77A1 LEU 69 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.90 1a77A1 LEU 69 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1a77A1 GLU 70 H 0.03 0.54 -0.31 -0.55 8.60 8.31 1a77A1 GLU 70 HA 0.01 -0.01 0.43 -0.75 4.29 3.97 1a77A1 GLU 70 HB2 0.03 0.22 0.13 -0.04 2.09 2.42 1a77A1 GLU 70 HB3 0.02 -0.09 0.00 -0.04 1.99 1.89 1a77A1 GLU 70 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 1a77A1 GLU 70 HG3 0.08 -0.05 -0.09 -0.04 2.34 2.25 1a77A1 ASN 71 H -0.01 0.44 -0.51 -0.55 8.53 7.91 1a77A1 ASN 71 HA 0.02 0.10 0.77 -0.75 4.76 4.89 1a77A1 ASN 71 HB2 0.07 0.12 0.13 -0.04 2.88 3.16 1a77A1 ASN 71 HB3 0.10 -0.06 0.13 -0.04 2.79 2.92 1a77A1 ASN 71 HD21 -0.26 -0.14 -0.05 -0.04 7.03 6.54 1a77A1 ASN 71 HD22 -0.23 0.63 0.09 -0.04 7.74 8.19 1a77A1 ASP 72 H -0.01 0.45 -0.49 -0.55 8.40 7.80 1a77A1 ASP 72 HA -0.02 0.11 0.29 -0.75 4.63 4.25 1a77A1 ASP 72 HB2 -0.03 0.00 -0.15 -0.04 2.71 2.50 1a77A1 ASP 72 HB3 -0.05 -0.06 0.15 -0.04 2.70 2.69 1a77A1 ILE 73 H -0.03 0.48 -0.29 -0.55 8.25 7.86 1a77A1 ILE 73 HA -0.08 0.36 0.90 -0.75 4.18 4.60 1a77A1 ILE 73 HB -0.07 -0.10 -0.02 -0.04 1.89 1.66 1a77A1 ILE 73 HG12 -0.18 0.20 -0.12 -0.04 1.49 1.35 1a77A1 ILE 73 HG13 -0.14 0.14 -0.40 -0.04 1.21 0.77 1a77A1 ILE 73 HG23 -0.08 -0.02 -0.27 -0.04 0.93 0.52 1a77A1 ILE 73 HD13 -0.40 -0.05 -0.11 -0.04 0.88 0.28 1a77A1 THR 74 H -0.03 0.42 0.03 -0.55 8.28 8.15 1a77A1 THR 74 HA 0.02 0.16 0.70 -0.75 4.39 4.52 1a77A1 THR 74 HB -0.00 -0.06 0.15 -0.04 4.32 4.37 1a77A1 THR 74 HG23 0.03 0.00 -0.11 -0.04 1.22 1.10 1a77A1 PRO 75 HA -0.04 0.20 0.87 -0.51 4.44 4.96 1a77A1 PRO 75 HB2 -0.09 -0.08 -0.10 -0.04 2.28 1.96 1a77A1 PRO 75 HB3 -0.05 -0.03 -0.07 -0.04 2.02 1.83 1a77A1 PRO 75 HG2 0.26 -0.00 0.08 -0.04 2.03 2.32 1a77A1 PRO 75 HG3 0.16 0.03 0.08 -0.04 2.03 2.26 1a77A1 PRO 75 HD2 0.09 0.08 0.26 -0.04 3.68 4.07 1a77A1 PRO 75 HD3 0.05 0.48 0.36 -0.04 3.65 4.50 1a77A1 ILE 76 H -0.08 0.46 0.36 -0.55 8.25 8.45 1a77A1 ILE 76 HA 0.15 0.39 0.89 -0.75 4.18 4.86 1a77A1 ILE 76 HB 0.02 0.10 -0.02 -0.04 1.89 1.95 1a77A1 ILE 76 HG12 -0.07 -0.16 -0.28 -0.04 1.49 0.94 1a77A1 ILE 76 HG13 0.09 0.14 -0.22 -0.04 1.21 1.18 1a77A1 ILE 76 HG23 -0.08 -0.00 0.05 -0.04 0.93 0.86 1a77A1 ILE 76 HD13 -0.03 0.01 -0.22 -0.04 0.88 0.61 1a77A1 TRP 77 H 0.48 0.66 0.26 -0.55 7.97 8.83 1a77A1 TRP 77 HA -0.13 -0.02 0.75 -0.75 4.62 4.48 1a77A1 TRP 77 HB2 0.17 0.13 0.13 -0.04 3.23 3.62 1a77A1 TRP 77 HB3 -0.34 -0.10 -0.04 -0.04 3.23 2.71 1a77A1 TRP 77 HD1 0.07 0.20 -0.14 -0.04 7.22 7.31 1a77A1 TRP 77 HE1 0.08 0.08 -0.06 -0.04 10.20 10.26 1a77A1 TRP 77 HE3 -0.45 -0.08 -0.06 -0.04 7.59 6.96 1a77A1 TRP 77 HZ2 0.21 0.08 -0.06 -0.04 7.44 7.62 1a77A1 TRP 77 HZ3 -0.03 -0.04 -0.04 -0.04 7.13 6.98 1a77A1 TRP 77 HH2 0.38 -0.02 -0.14 -0.04 7.19 7.36 1a77A1 VAL 78 H -0.24 0.49 0.39 -0.55 8.24 8.33 1a77A1 VAL 78 HA 0.05 0.25 1.12 -0.75 4.13 4.80 1a77A1 VAL 78 HB -0.13 -0.11 0.21 -0.04 2.12 2.05 1a77A1 VAL 78 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.86 1a77A1 VAL 78 HG23 -0.11 0.04 -0.16 -0.04 0.95 0.68 1a77A1 PHE 79 H 0.26 0.78 0.40 -0.55 8.34 9.24 1a77A1 PHE 79 HA 0.06 -0.07 1.05 -0.75 4.62 4.91 1a77A1 PHE 79 HB2 0.05 0.13 0.12 -0.04 3.15 3.41 1a77A1 PHE 79 HB3 0.01 0.04 0.15 -0.04 3.06 3.22 1a77A1 PHE 79 HD2 0.02 0.03 -0.07 -0.04 7.28 7.22 1a77A1 PHE 79 HE2 -0.08 0.04 -0.12 -0.04 7.38 7.18 1a77A1 PHE 79 HZ -0.21 0.04 -0.17 -0.04 7.32 6.95 1a77A1 ASP 80 H 0.21 0.03 0.23 -0.55 8.40 8.32 1a77A1 ASP 80 HA 0.08 0.05 0.61 -0.75 4.63 4.61 1a77A1 ASP 80 HB2 0.10 0.02 0.14 -0.04 2.71 2.93 1a77A1 ASP 80 HB3 0.07 0.16 0.08 -0.04 2.70 2.97 1a77A1 GLY 81 H 0.05 0.40 0.09 -0.55 8.43 8.43 1a77A1 GLY 81 HA2 0.06 0.14 0.42 -0.51 4.01 4.13 1a77A1 GLY 81 HA3 0.04 0.15 0.10 -0.51 4.01 3.79 1a77A1 GLU 82 H 0.03 0.21 0.15 -0.55 8.60 8.44 1a77A1 GLU 82 HA 0.03 0.04 0.44 -0.75 4.29 4.04 1a77A1 GLU 82 HB2 0.03 0.01 0.23 -0.04 2.09 2.32 1a77A1 GLU 82 HB3 0.02 0.07 0.29 -0.04 1.99 2.33 1a77A1 GLU 82 HG2 0.02 -0.08 0.01 -0.04 2.34 2.25 1a77A1 GLU 82 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 1a77A1 PRO 83 HA 0.03 0.01 0.24 -0.51 4.44 4.22 1a77A1 PRO 83 HB2 0.03 0.01 0.05 -0.04 2.28 2.32 1a77A1 PRO 83 HB3 0.03 -0.02 0.06 -0.04 2.02 2.06 1a77A1 PRO 83 HG2 0.02 -0.04 0.09 -0.04 2.03 2.06 1a77A1 PRO 83 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 1a77A1 PRO 83 HD2 0.02 0.01 0.21 -0.04 3.68 3.87 1a77A1 PRO 83 HD3 0.03 0.49 0.33 -0.04 3.65 4.45 1a77A1 PRO 84 HA 0.03 0.04 0.46 -0.51 4.44 4.46 1a77A1 PRO 84 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 1a77A1 PRO 84 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 1a77A1 PRO 84 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 1a77A1 PRO 84 HG3 0.03 0.01 0.01 -0.04 2.03 2.05 1a77A1 PRO 84 HD2 0.02 0.04 -0.28 -0.04 3.68 3.41 1a77A1 PRO 84 HD3 0.03 0.08 0.02 -0.04 3.65 3.74 1a77A1 LYS 85 H 0.02 0.27 -0.15 -0.55 8.42 8.01 1a77A1 LYS 85 HA 0.01 0.06 0.90 -0.75 4.32 4.54 1a77A1 LYS 85 HB2 0.01 -0.02 -0.08 -0.04 1.87 1.73 1a77A1 LYS 85 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 1a77A1 LYS 85 HG2 0.00 -0.03 0.07 -0.04 1.46 1.47 1a77A1 LYS 85 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 1a77A1 LYS 85 HD2 0.01 0.05 -0.39 -0.04 1.69 1.32 1a77A1 LYS 85 HD3 0.00 -0.20 -0.22 -0.04 1.68 1.23 1a77A1 LYS 85 HE2 -0.00 0.14 -0.08 -0.04 2.99 3.00 1a77A1 LYS 85 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1a77A1 LEU 86 H 0.01 -0.02 0.12 -0.55 8.37 7.94 1a77A1 LEU 86 HA 0.01 0.37 0.83 -0.75 4.35 4.82 1a77A1 LEU 86 HB2 0.02 -0.01 -0.09 -0.04 1.64 1.52 1a77A1 LEU 86 HB3 0.02 -0.19 0.08 -0.04 1.64 1.51 1a77A1 LEU 86 HG 0.03 0.51 -0.74 -0.04 1.64 1.39 1a77A1 LEU 86 HD13 0.03 -0.03 -0.29 -0.04 0.93 0.61 1a77A1 LEU 86 HD23 0.04 0.03 -0.32 -0.04 0.89 0.60 1a77A1 LYS 87 H -0.00 -0.06 0.10 -0.55 8.42 7.91 1a77A1 LYS 87 HA -0.02 0.23 0.44 -0.75 4.32 4.21 1a77A1 LYS 87 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 1a77A1 LYS 87 HB3 -0.02 0.01 -0.20 -0.04 1.79 1.54 1a77A1 LYS 87 HG2 -0.01 0.01 0.09 -0.04 1.46 1.50 1a77A1 LYS 87 HG3 -0.01 0.02 0.16 -0.04 1.46 1.59 1a77A1 LYS 87 HD2 -0.00 -0.02 0.09 -0.04 1.69 1.71 1a77A1 LYS 87 HD3 -0.00 0.05 0.08 -0.04 1.68 1.76 1a77A1 LYS 87 HE2 0.00 -0.30 0.21 -0.04 2.99 2.86 1a77A1 LYS 87 HE3 0.01 0.07 0.28 -0.04 2.99 3.30 1a77A1 GLU 88 H -0.03 0.10 0.23 -0.55 8.60 8.35 1a77A1 GLU 88 HA -0.03 0.06 0.62 -0.75 4.29 4.19 1a77A1 GLU 88 HB2 -0.03 -0.11 0.20 -0.04 2.09 2.10 1a77A1 GLU 88 HB3 -0.03 0.09 0.19 -0.04 1.99 2.20 1a77A1 GLU 88 HG2 -0.07 0.05 0.08 -0.04 2.34 2.36 1a77A1 GLU 88 HG3 -0.05 0.10 -0.09 -0.04 2.34 2.26 1a77A1 LYS 89 H -0.03 0.11 0.11 -0.55 8.42 8.06 1a77A1 LYS 89 HA -0.03 0.03 0.25 -0.75 4.32 3.82 1a77A1 LYS 89 HB2 -0.04 0.09 -0.04 -0.04 1.87 1.85 1a77A1 LYS 89 HB3 -0.03 0.02 0.02 -0.04 1.79 1.77 1a77A1 LYS 89 HG2 -0.02 0.01 0.09 -0.04 1.46 1.50 1a77A1 LYS 89 HG3 -0.04 -0.08 0.13 -0.04 1.46 1.44 1a77A1 LYS 89 HD2 -0.03 0.05 0.03 -0.04 1.69 1.69 1a77A1 LYS 89 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1a77A1 LYS 89 HE2 -0.04 0.03 0.06 -0.04 2.99 3.00 1a77A1 LYS 89 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.96 1a77A1 THR 90 H -0.04 0.38 0.09 -0.55 8.28 8.17 1a77A1 THR 90 HA -0.04 0.06 0.87 -0.75 4.39 4.53 1a77A1 THR 90 HB -0.05 0.09 0.24 -0.04 4.32 4.56 1a77A1 THR 90 HG23 -0.04 -0.04 0.04 -0.04 1.22 1.14 1a77A1 ARG 91 H -0.04 0.29 -0.50 -0.55 8.46 7.65 1a77A1 ARG 91 HA -0.09 0.05 0.52 -0.75 4.34 4.08 1a77A1 ARG 91 HB2 -0.07 0.37 -0.18 -0.04 1.90 1.97 1a77A1 ARG 91 HB3 -0.05 -0.43 0.23 -0.04 1.80 1.52 1a77A1 ARG 91 HG2 -0.14 0.04 0.06 -0.04 1.67 1.59 1a77A1 ARG 91 HG3 -0.14 0.01 0.06 -0.04 1.67 1.56 1a77A1 ARG 91 HD2 -0.04 -0.08 0.08 -0.04 3.22 3.14 1a77A1 ARG 91 HD3 -0.05 0.06 -0.03 -0.04 3.22 3.16 1a77A1 LYS 92 H -0.05 -0.09 0.04 -0.55 8.42 7.77 1a77A1 LYS 92 HA -0.03 0.18 0.69 -0.75 4.32 4.40 1a77A1 LYS 92 HB2 -0.02 0.05 -0.10 -0.04 1.87 1.76 1a77A1 LYS 92 HB3 -0.02 0.03 0.01 -0.04 1.79 1.76 1a77A1 LYS 92 HG2 -0.03 -0.11 0.00 -0.04 1.46 1.28 1a77A1 LYS 92 HG3 -0.02 0.04 -0.07 -0.04 1.46 1.37 1a77A1 LYS 92 HD2 -0.03 0.01 -0.71 -0.04 1.69 0.93 1a77A1 LYS 92 HD3 -0.03 0.24 -0.37 -0.04 1.68 1.48 1a77A1 LYS 92 HE2 -0.02 -0.04 -0.09 -0.04 2.99 2.80 1a77A1 LYS 92 HE3 -0.02 0.12 -0.17 -0.04 2.99 2.88 1a77A1 VAL 93 H -0.04 -0.09 0.07 -0.55 8.24 7.63 1a77A1 VAL 93 HA -0.03 0.06 0.35 -0.75 4.13 3.76 1a77A1 VAL 93 HB -0.04 -0.01 0.00 -0.04 2.12 2.03 1a77A1 VAL 93 HG13 -0.01 0.01 0.02 -0.04 0.97 0.94 1a77A1 VAL 93 HG23 -0.04 -0.00 0.03 -0.04 0.95 0.90 1a77A1 ARG 94 H -0.08 -0.04 -0.29 -0.55 8.46 7.50 1a77A1 ARG 94 HA -0.07 0.19 0.76 -0.75 4.34 4.45 1a77A1 ARG 94 HB2 -0.16 -0.06 0.07 -0.04 1.90 1.71 1a77A1 ARG 94 HB3 -0.24 -0.28 0.24 -0.04 1.80 1.49 1a77A1 ARG 94 HG2 -0.12 0.06 0.03 -0.04 1.67 1.60 1a77A1 ARG 94 HG3 -0.30 -0.04 0.01 -0.04 1.67 1.31 1a77A1 ARG 94 HD2 -0.23 0.01 0.02 -0.04 3.22 2.99 1a77A1 ARG 94 HD3 -0.47 0.01 0.01 -0.04 3.22 2.73 1a77A1 ARG 95 H -0.17 0.16 0.12 -0.55 8.46 8.02 1a77A1 ARG 95 HA -0.05 0.28 1.03 -0.75 4.34 4.85 1a77A1 ARG 95 HB2 -0.03 -0.20 0.11 -0.04 1.90 1.74 1a77A1 ARG 95 HB3 -0.05 -0.03 -0.07 -0.04 1.80 1.61 1a77A1 ARG 95 HG2 -0.06 0.06 0.07 -0.04 1.67 1.70 1a77A1 ARG 95 HG3 -0.17 -0.10 0.08 -0.04 1.67 1.44 1a77A1 ARG 95 HD2 -0.08 -0.06 -0.14 -0.04 3.22 2.90 1a77A1 ARG 95 HD3 -0.02 -0.15 -0.27 -0.04 3.22 2.73 1a77A1 GLU 96 H -0.01 0.11 0.16 -0.55 8.60 8.31 1a77A1 GLU 96 HA 0.03 0.18 0.73 -0.75 4.29 4.48 1a77A1 GLU 96 HB2 0.00 0.05 -0.03 -0.04 2.09 2.06 1a77A1 GLU 96 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 1a77A1 GLU 96 HG2 0.03 0.02 -0.02 -0.04 2.34 2.32 1a77A1 GLU 96 HG3 0.04 0.01 0.17 -0.04 2.34 2.53 1a77A1 MET 97 H -0.00 0.08 0.03 -0.55 8.47 8.02 1a77A1 MET 97 HA 0.02 0.17 0.32 -0.75 4.52 4.28 1a77A1 MET 97 HB2 0.03 0.06 0.21 -0.04 2.15 2.40 1a77A1 MET 97 HB3 0.03 0.25 -0.17 -0.04 2.03 2.10 1a77A1 MET 97 HG2 0.02 0.13 -0.05 -0.04 2.63 2.69 1a77A1 MET 97 HG3 0.01 -0.40 -0.03 -0.04 2.56 2.10 1a77A1 MET 97 HE3 0.03 0.02 0.08 -0.04 2.10 2.20 1a77A1 LYS 98 H 0.02 0.21 0.10 -0.55 8.42 8.18 1a77A1 LYS 98 HA 0.00 0.18 0.88 -0.75 4.32 4.63 1a77A1 LYS 98 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 1a77A1 LYS 98 HB3 0.01 0.19 -0.01 -0.04 1.79 1.94 1a77A1 LYS 98 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 1a77A1 LYS 98 HG3 0.02 -0.10 -0.31 -0.04 1.46 1.02 1a77A1 LYS 98 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1a77A1 LYS 98 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1a77A1 LYS 98 HE2 0.01 0.02 0.08 -0.04 2.99 3.06 1a77A1 LYS 98 HE3 0.02 0.09 0.04 -0.04 2.99 3.10 1a77A1 GLU 99 H 0.01 -0.03 -0.12 -0.55 8.60 7.90 1a77A1 GLU 99 HA 0.00 0.10 0.33 -0.75 4.29 3.97 1a77A1 GLU 99 HB2 0.01 -0.07 0.11 -0.04 2.09 2.10 1a77A1 GLU 99 HB3 -0.00 -0.03 0.08 -0.04 1.99 1.99 1a77A1 GLU 99 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 1a77A1 GLU 99 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 1a77A1 LYS 100 H -0.01 -0.02 -0.08 -0.55 8.42 7.76 1a77A1 LYS 100 HA -0.01 0.05 0.37 -0.75 4.32 3.98 1a77A1 LYS 100 HB2 -0.01 0.03 -0.06 -0.04 1.87 1.79 1a77A1 LYS 100 HB3 -0.01 0.03 0.08 -0.04 1.79 1.85 1a77A1 LYS 100 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.38 1a77A1 LYS 100 HG3 -0.02 -0.21 -0.03 -0.04 1.46 1.15 1a77A1 LYS 100 HD2 -0.05 -0.11 -0.39 -0.04 1.69 1.10 1a77A1 LYS 100 HD3 -0.03 -0.03 -0.10 -0.04 1.68 1.48 1a77A1 LYS 100 HE2 -0.03 0.19 -0.01 -0.04 2.99 3.09 1a77A1 LYS 100 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.86 1a77A1 ALA 101 H -0.01 -0.06 -0.28 -0.55 8.40 7.51 1a77A1 ALA 101 HA 0.00 0.12 0.57 -0.75 4.34 4.28 1a77A1 ALA 101 HB3 0.01 -0.04 0.06 -0.04 1.41 1.41 1a77A1 GLU 102 H 0.01 0.05 0.11 -0.55 8.60 8.23 1a77A1 GLU 102 HA 0.00 -0.08 0.37 -0.75 4.29 3.84 1a77A1 GLU 102 HB2 0.01 0.04 0.18 -0.04 2.09 2.28 1a77A1 GLU 102 HB3 0.01 -0.01 0.07 -0.04 1.99 2.01 1a77A1 GLU 102 HG2 0.01 -0.03 0.17 -0.04 2.34 2.45 1a77A1 GLU 102 HG3 0.02 0.01 0.10 -0.04 2.34 2.44 1a77A1 LEU 103 H -0.00 -0.00 0.23 -0.55 8.37 8.05 1a77A1 LEU 103 HA 0.00 0.15 0.89 -0.75 4.35 4.64 1a77A1 LEU 103 HB2 -0.00 -0.14 0.05 -0.04 1.64 1.51 1a77A1 LEU 103 HB3 -0.00 0.56 -0.02 -0.04 1.64 2.14 1a77A1 LEU 103 HG -0.01 -0.13 -0.15 -0.04 1.64 1.31 1a77A1 LEU 103 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.71 1a77A1 LEU 103 HD23 -0.01 0.05 0.05 -0.04 0.89 0.94 1a77A1 LYS 104 H -0.00 -0.09 0.10 -0.55 8.42 7.87 1a77A1 LYS 104 HA -0.01 -0.16 0.44 -0.75 4.32 3.83 1a77A1 LYS 104 HB2 -0.01 0.10 0.05 -0.04 1.87 1.97 1a77A1 LYS 104 HB3 -0.01 -0.00 -0.14 -0.04 1.79 1.59 1a77A1 LYS 104 HG2 -0.00 -0.00 -0.04 -0.04 1.46 1.38 1a77A1 LYS 104 HG3 -0.00 -0.06 -0.16 -0.04 1.46 1.20 1a77A1 LYS 104 HD2 -0.00 0.04 -0.12 -0.04 1.69 1.56 1a77A1 LYS 104 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.58 1a77A1 LYS 104 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.89 1a77A1 LYS 104 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1a77A1 MET 105 H -0.01 0.11 0.09 -0.55 8.47 8.11 1a77A1 MET 105 HA -0.02 0.15 0.69 -0.75 4.52 4.58 1a77A1 MET 105 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 1a77A1 MET 105 HB3 -0.02 0.06 0.02 -0.04 2.03 2.06 1a77A1 MET 105 HG2 -0.01 0.07 0.06 -0.04 2.63 2.71 1a77A1 MET 105 HG3 -0.01 -0.07 0.07 -0.04 2.56 2.51 1a77A1 MET 105 HE3 -0.00 0.01 0.05 -0.04 2.10 2.12 1a77A1 LYS 106 H -0.03 0.41 0.18 -0.55 8.42 8.43 1a77A1 LYS 106 HA -0.02 0.07 0.56 -0.75 4.32 4.18 1a77A1 LYS 106 HB2 -0.02 0.04 -0.22 -0.04 1.87 1.63 1a77A1 LYS 106 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 1a77A1 LYS 106 HG2 -0.01 0.02 -0.22 -0.04 1.46 1.21 1a77A1 LYS 106 HG3 -0.01 0.12 -1.03 -0.04 1.46 0.50 1a77A1 LYS 106 HD2 -0.02 0.00 -0.94 -0.04 1.69 0.69 1a77A1 LYS 106 HD3 -0.02 0.03 -0.18 -0.04 1.68 1.47 1a77A1 LYS 106 HE2 -0.01 0.01 -0.14 -0.04 2.99 2.80 1a77A1 LYS 106 HE3 -0.01 -0.10 -0.19 -0.04 2.99 2.65 1a77A1 GLU 107 H -0.02 0.16 0.12 -0.55 8.60 8.31 1a77A1 GLU 107 HA -0.03 0.03 0.54 -0.75 4.29 4.08 1a77A1 GLU 107 HB2 -0.01 0.03 0.21 -0.04 2.09 2.28 1a77A1 GLU 107 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1a77A1 GLU 107 HG2 -0.01 0.01 0.05 -0.04 2.34 2.34 1a77A1 GLU 107 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.30 1a77A1 ALA 108 H -0.06 0.18 0.23 -0.55 8.40 8.21 1a77A1 ALA 108 HA -0.03 0.10 0.65 -0.75 4.34 4.30 1a77A1 ALA 108 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.34 1a77A1 ILE 109 H -0.07 0.11 0.08 -0.55 8.25 7.82 1a77A1 ILE 109 HA -0.29 0.12 0.37 -0.75 4.18 3.63 1a77A1 ILE 109 HB -0.13 0.06 0.11 -0.04 1.89 1.88 1a77A1 ILE 109 HG12 0.10 -0.03 -0.51 -0.04 1.49 1.01 1a77A1 ILE 109 HG13 -0.12 0.02 0.00 -0.04 1.21 1.08 1a77A1 ILE 109 HG23 -0.02 -0.02 0.04 -0.04 0.93 0.90 1a77A1 ILE 109 HD13 0.15 0.01 -0.04 -0.04 0.88 0.96 1a77A1 LYS 110 H -0.04 -0.03 -0.64 -0.55 8.42 7.16 1a77A1 LYS 110 HA 0.10 0.06 0.28 -0.75 4.32 4.01 1a77A1 LYS 110 HB2 0.02 0.05 0.05 -0.04 1.87 1.95 1a77A1 LYS 110 HB3 0.00 0.06 -0.02 -0.04 1.79 1.78 1a77A1 LYS 110 HG2 0.06 -0.19 0.18 -0.04 1.46 1.47 1a77A1 LYS 110 HG3 0.03 0.09 0.05 -0.04 1.46 1.58 1a77A1 LYS 110 HD2 0.01 0.01 -0.08 -0.04 1.69 1.60 1a77A1 LYS 110 HD3 0.04 -0.11 -0.01 -0.04 1.68 1.56 1a77A1 LYS 110 HE2 0.03 0.03 0.01 -0.04 2.99 3.01 1a77A1 LYS 110 HE3 0.02 0.05 0.01 -0.04 2.99 3.02 1a77A1 LYS 111 H 0.13 0.17 0.17 -0.55 8.42 8.34 1a77A1 LYS 111 HA 0.33 0.07 0.44 -0.75 4.32 4.40 1a77A1 LYS 111 HB2 0.10 0.06 0.16 -0.04 1.87 2.15 1a77A1 LYS 111 HB3 0.07 -0.01 0.15 -0.04 1.79 1.96 1a77A1 LYS 111 HG2 0.07 -0.00 -0.49 -0.04 1.46 0.99 1a77A1 LYS 111 HG3 0.07 0.03 -0.00 -0.04 1.46 1.52 1a77A1 LYS 111 HD2 0.04 0.04 -0.05 -0.04 1.69 1.68 1a77A1 LYS 111 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 1a77A1 LYS 111 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1a77A1 LYS 111 HE3 0.03 -0.02 -0.11 -0.04 2.99 2.85 1a77A1 GLU 112 H 0.02 0.05 -0.49 -0.55 8.60 7.64 1a77A1 GLU 112 HA 0.02 0.03 0.38 -0.75 4.29 3.96 1a77A1 GLU 112 HB2 -0.00 0.03 0.10 -0.04 2.09 2.18 1a77A1 GLU 112 HB3 0.00 -0.07 0.05 -0.04 1.99 1.93 1a77A1 GLU 112 HG2 -0.05 0.22 -0.44 -0.04 2.34 2.03 1a77A1 GLU 112 HG3 -0.02 0.00 -0.06 -0.04 2.34 2.21 1a77A1 ASP 113 H -0.10 1.09 -0.34 -0.55 8.40 8.50 1a77A1 ASP 113 HA -0.15 0.14 0.77 -0.75 4.63 4.64 1a77A1 ASP 113 HB2 -0.21 0.46 0.12 -0.04 2.71 3.03 1a77A1 ASP 113 HB3 -0.52 0.43 -0.04 -0.04 2.70 2.53 1a77A1 PHE 114 H -0.01 0.34 0.03 -0.55 8.34 8.15 1a77A1 PHE 114 HA 0.01 0.18 0.80 -0.75 4.62 4.85 1a77A1 PHE 114 HB2 0.01 0.01 0.14 -0.04 3.15 3.27 1a77A1 PHE 114 HB3 0.01 0.04 0.03 -0.04 3.06 3.09 1a77A1 PHE 114 HD2 0.00 -0.05 -0.02 -0.04 7.28 7.17 1a77A1 PHE 114 HE2 0.00 -0.05 -0.04 -0.04 7.38 7.24 1a77A1 PHE 114 HZ -0.00 -0.06 -0.02 -0.04 7.32 7.20 1a77A1 GLU 115 H 0.11 0.61 0.13 -0.55 8.60 8.90 1a77A1 GLU 115 HA 0.08 0.09 0.37 -0.75 4.29 4.07 1a77A1 GLU 115 HB2 0.06 0.10 0.10 -0.04 2.09 2.30 1a77A1 GLU 115 HB3 0.04 0.04 -0.11 -0.04 1.99 1.92 1a77A1 GLU 115 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.31 1a77A1 GLU 115 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 1a77A1 GLU 116 H 0.02 -0.03 -0.88 -0.55 8.60 7.15 1a77A1 GLU 116 HA 0.03 0.15 0.59 -0.75 4.29 4.31 1a77A1 GLU 116 HB2 -0.01 0.10 0.09 -0.04 2.09 2.23 1a77A1 GLU 116 HB3 -0.06 -0.02 0.05 -0.04 1.99 1.92 1a77A1 GLU 116 HG2 -0.04 -0.00 0.04 -0.04 2.34 2.30 1a77A1 GLU 116 HG3 -0.04 -0.02 -0.20 -0.04 2.34 2.04 1a77A1 ALA 117 H 0.02 -0.12 -0.48 -0.55 8.40 7.27 1a77A1 ALA 117 HA 0.02 0.03 0.48 -0.75 4.34 4.12 1a77A1 ALA 117 HB3 0.09 0.01 0.27 -0.04 1.41 1.74 1a77A1 ALA 118 H 0.07 -0.15 -1.88 -0.55 8.40 5.90 1a77A1 ALA 118 HA 0.08 0.03 0.46 -0.75 4.34 4.15 1a77A1 ALA 118 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 1a77A1 LYS 119 H 0.08 0.69 -0.30 -0.55 8.42 8.33 1a77A1 LYS 119 HA 0.06 0.12 0.81 -0.75 4.32 4.56 1a77A1 LYS 119 HB2 0.04 0.13 0.37 -0.04 1.87 2.37 1a77A1 LYS 119 HB3 0.05 -0.03 0.36 -0.04 1.79 2.13 1a77A1 LYS 119 HG2 0.04 -0.05 0.08 -0.04 1.46 1.48 1a77A1 LYS 119 HG3 0.03 0.10 0.02 -0.04 1.46 1.57 1a77A1 LYS 119 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 1a77A1 LYS 119 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1a77A1 LYS 119 HE2 0.03 0.10 -0.13 -0.04 2.99 2.94 1a77A1 LYS 119 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1a77A1 TYR 120 H 0.13 -0.11 -0.07 -0.55 8.29 7.69 1a77A1 TYR 120 HA 0.01 0.16 0.70 -0.75 4.56 4.67 1a77A1 TYR 120 HB2 0.01 0.16 -0.07 -0.04 3.06 3.11 1a77A1 TYR 120 HB3 0.01 -0.03 -0.03 -0.04 2.98 2.89 1a77A1 TYR 120 HD2 0.01 0.02 0.02 -0.04 7.15 7.16 1a77A1 TYR 120 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.82 1a77A1 ALA 121 H 0.07 0.05 0.01 -0.55 8.40 7.98 1a77A1 ALA 121 HA -0.17 0.12 0.76 -0.75 4.34 4.30 1a77A1 ALA 121 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1a77A1 LYS 122 H -0.09 0.08 -0.05 -0.55 8.42 7.80 1a77A1 LYS 122 HA -0.01 0.16 0.36 -0.75 4.32 4.07 1a77A1 LYS 122 HB2 0.01 0.17 -0.34 -0.04 1.87 1.66 1a77A1 LYS 122 HB3 -0.01 -0.04 -0.13 -0.04 1.79 1.57 1a77A1 LYS 122 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1a77A1 LYS 122 HG3 -0.04 -0.05 -0.06 -0.04 1.46 1.26 1a77A1 LYS 122 HD2 0.02 0.16 0.14 -0.04 1.69 1.97 1a77A1 LYS 122 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 1a77A1 LYS 122 HE2 -0.05 -0.08 -0.00 -0.04 2.99 2.82 1a77A1 LYS 122 HE3 0.04 0.04 0.02 -0.04 2.99 3.05 1a77A1 ARG 123 H -0.05 0.24 0.03 -0.55 8.46 8.13 1a77A1 ARG 123 HA -0.04 0.13 0.48 -0.75 4.34 4.15 1a77A1 ARG 123 HB2 -0.01 0.04 0.11 -0.04 1.90 1.99 1a77A1 ARG 123 HB3 -0.03 0.06 0.09 -0.04 1.80 1.87 1a77A1 ARG 123 HG2 -0.00 0.04 0.05 -0.04 1.67 1.71 1a77A1 ARG 123 HG3 -0.02 0.00 0.03 -0.04 1.67 1.65 1a77A1 ARG 123 HD2 -0.02 0.01 0.08 -0.04 3.22 3.24 1a77A1 ARG 123 HD3 -0.02 0.02 0.06 -0.04 3.22 3.24 1a77A1 VAL 124 H -0.07 -0.12 -0.52 -0.55 8.24 6.98 1a77A1 VAL 124 HA -0.01 0.08 0.44 -0.75 4.13 3.89 1a77A1 VAL 124 HB -0.12 -0.01 0.10 -0.04 2.12 2.06 1a77A1 VAL 124 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 1a77A1 VAL 124 HG23 -0.00 0.06 0.17 -0.04 0.95 1.13 1a77A1 SER 125 H -0.02 0.05 -1.06 -0.55 8.46 6.88 1a77A1 SER 125 HA -0.07 0.11 0.28 -0.75 4.49 4.05 1a77A1 SER 125 HB2 0.07 -0.12 0.18 -0.04 3.95 4.03 1a77A1 SER 125 HB3 0.06 0.09 -0.10 -0.04 3.93 3.93 1a77A1 TYR 126 H 0.06 0.13 0.15 -0.55 8.29 8.08 1a77A1 TYR 126 HA 0.02 0.12 0.46 -0.75 4.56 4.41 1a77A1 TYR 126 HB2 0.05 -0.01 0.13 -0.04 3.06 3.19 1a77A1 TYR 126 HB3 0.02 -0.05 0.09 -0.04 2.98 3.00 1a77A1 TYR 126 HD2 0.03 0.03 0.04 -0.04 7.15 7.20 1a77A1 TYR 126 HE2 0.02 0.04 0.04 -0.04 6.85 6.91 1a77A1 LEU 127 H 0.16 0.08 -0.26 -0.55 8.37 7.80 1a77A1 LEU 127 HA 0.03 -0.01 0.62 -0.75 4.35 4.23 1a77A1 LEU 127 HB2 0.00 -0.05 0.08 -0.04 1.64 1.64 1a77A1 LEU 127 HB3 -0.08 0.07 0.13 -0.04 1.64 1.72 1a77A1 LEU 127 HG -0.20 0.00 -0.12 -0.04 1.64 1.28 1a77A1 LEU 127 HD13 -0.86 -0.01 -0.03 -0.04 0.93 -0.01 1a77A1 LEU 127 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 1a77A1 THR 128 H 0.04 0.14 0.17 -0.55 8.28 8.07 1a77A1 THR 128 HA 0.02 0.33 0.74 -0.75 4.39 4.72 1a77A1 THR 128 HB 0.02 -0.01 0.12 -0.04 4.32 4.42 1a77A1 THR 128 HG23 0.05 0.08 -0.13 -0.04 1.22 1.18 1a77A1 PRO 129 HA -0.01 0.09 0.44 -0.51 4.44 4.45 1a77A1 PRO 129 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 1a77A1 PRO 129 HB3 -0.01 0.08 0.10 -0.04 2.02 2.16 1a77A1 PRO 129 HG2 -0.00 0.08 0.10 -0.04 2.03 2.16 1a77A1 PRO 129 HG3 -0.00 0.10 0.11 -0.04 2.03 2.19 1a77A1 PRO 129 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1a77A1 PRO 129 HD3 -0.01 0.25 0.25 -0.04 3.65 4.10 1a77A1 LYS 130 H 0.01 0.15 -0.21 -0.55 8.42 7.82 1a77A1 LYS 130 HA -0.00 0.11 0.41 -0.75 4.32 4.08 1a77A1 LYS 130 HB2 0.02 0.05 0.08 -0.04 1.87 1.98 1a77A1 LYS 130 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 1a77A1 LYS 130 HG2 0.04 0.05 -0.03 -0.04 1.46 1.48 1a77A1 LYS 130 HG3 0.06 -0.01 -0.20 -0.04 1.46 1.27 1a77A1 LYS 130 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 1a77A1 LYS 130 HD3 0.00 0.04 0.00 -0.04 1.68 1.69 1a77A1 LYS 130 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 1a77A1 LYS 130 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.91 1a77A1 MET 131 H 0.05 0.10 -0.17 -0.55 8.47 7.91 1a77A1 MET 131 HA 0.23 0.09 0.46 -0.75 4.52 4.54 1a77A1 MET 131 HB2 0.06 0.03 0.20 -0.04 2.15 2.39 1a77A1 MET 131 HB3 0.04 0.06 0.17 -0.04 2.03 2.26 1a77A1 MET 131 HG2 0.03 -0.06 -0.10 -0.04 2.63 2.46 1a77A1 MET 131 HG3 -0.05 0.06 0.08 -0.04 2.56 2.61 1a77A1 MET 131 HE3 -0.06 0.04 0.12 -0.04 2.10 2.16 1a77A1 VAL 132 H 0.01 0.60 -0.13 -0.55 8.24 8.16 1a77A1 VAL 132 HA -0.02 -0.00 0.38 -0.75 4.13 3.74 1a77A1 VAL 132 HB -0.06 0.13 0.11 -0.04 2.12 2.25 1a77A1 VAL 132 HG13 -0.18 -0.01 -0.11 -0.04 0.97 0.62 1a77A1 VAL 132 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 1a77A1 GLU 133 H -0.06 0.55 -0.23 -0.55 8.60 8.32 1a77A1 GLU 133 HA -0.20 0.04 0.49 -0.75 4.29 3.86 1a77A1 GLU 133 HB2 -0.05 0.09 0.22 -0.04 2.09 2.30 1a77A1 GLU 133 HB3 -0.09 -0.04 0.03 -0.04 1.99 1.85 1a77A1 GLU 133 HG2 -0.06 0.21 0.05 -0.04 2.34 2.50 1a77A1 GLU 133 HG3 -0.06 -0.04 -0.01 -0.04 2.34 2.19 1a77A1 ASN 134 H 0.01 0.51 -0.19 -0.55 8.53 8.31 1a77A1 ASN 134 HA -0.13 0.02 0.43 -0.75 4.76 4.33 1a77A1 ASN 134 HB2 0.26 0.11 0.21 -0.04 2.88 3.42 1a77A1 ASN 134 HB3 -0.10 -0.06 0.02 -0.04 2.79 2.61 1a77A1 ASN 134 HD21 0.13 -0.03 -0.05 -0.04 7.03 7.04 1a77A1 ASN 134 HD22 0.31 -0.02 -0.03 -0.04 7.74 7.95 1a77A1 CYS 135 H -0.00 0.39 -0.33 -0.55 8.50 8.01 1a77A1 CYS 135 HA -0.00 0.02 0.45 -0.75 4.58 4.29 1a77A1 CYS 135 HB2 -0.04 0.14 0.13 -0.04 2.97 3.16 1a77A1 CYS 135 HB3 0.00 -0.03 -0.04 -0.04 2.97 2.86 1a77A1 LYS 136 H -0.34 0.42 -0.20 -0.55 8.42 7.75 1a77A1 LYS 136 HA -0.63 0.04 0.38 -0.75 4.32 3.36 1a77A1 LYS 136 HB2 -0.35 0.17 0.18 -0.04 1.87 1.83 1a77A1 LYS 136 HB3 -0.58 -0.01 -0.02 -0.04 1.79 1.13 1a77A1 LYS 136 HG2 -1.65 -0.05 -0.02 -0.04 1.46 -0.31 1a77A1 LYS 136 HG3 -1.03 0.20 0.08 -0.04 1.46 0.67 1a77A1 LYS 136 HD2 -0.40 -0.02 -0.05 -0.04 1.69 1.18 1a77A1 LYS 136 HD3 -0.39 0.01 -0.03 -0.04 1.68 1.22 1a77A1 LYS 136 HE2 -0.60 -0.02 -0.07 -0.04 2.99 2.27 1a77A1 LYS 136 HE3 -0.89 -0.07 -0.06 -0.04 2.99 1.93 1a77A1 TYR 137 H -0.12 0.47 -0.22 -0.55 8.29 7.87 1a77A1 TYR 137 HA -0.14 0.04 0.38 -0.75 4.56 4.09 1a77A1 TYR 137 HB2 -0.24 0.05 0.10 -0.04 3.06 2.93 1a77A1 TYR 137 HB3 -0.46 0.12 0.16 -0.04 2.98 2.76 1a77A1 TYR 137 HD2 -0.54 0.02 0.01 -0.04 7.15 6.60 1a77A1 TYR 137 HE2 -0.20 -0.01 -0.03 -0.04 6.85 6.58 1a77A1 LEU 138 H -0.36 0.48 -0.22 -0.55 8.37 7.71 1a77A1 LEU 138 HA -0.59 -0.03 0.37 -0.75 4.35 3.34 1a77A1 LEU 138 HB2 -0.46 0.00 0.11 -0.04 1.64 1.25 1a77A1 LEU 138 HB3 -0.23 0.12 0.16 -0.04 1.64 1.65 1a77A1 LEU 138 HG -0.11 0.04 -0.28 -0.04 1.64 1.25 1a77A1 LEU 138 HD13 -0.17 -0.03 0.00 -0.04 0.93 0.69 1a77A1 LEU 138 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.84 1a77A1 LEU 139 H -0.20 0.48 -0.24 -0.55 8.37 7.86 1a77A1 LEU 139 HA -0.11 -0.01 0.38 -0.75 4.35 3.85 1a77A1 LEU 139 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 1a77A1 LEU 139 HB3 0.06 0.16 -0.02 -0.04 1.64 1.80 1a77A1 LEU 139 HG -0.39 0.08 0.04 -0.04 1.64 1.33 1a77A1 LEU 139 HD13 -0.31 -0.04 -0.10 -0.04 0.93 0.44 1a77A1 LEU 139 HD23 -0.72 -0.01 -0.04 -0.04 0.89 0.08 1a77A1 SER 140 H -0.04 0.41 -0.33 -0.55 8.46 7.95 1a77A1 SER 140 HA 0.02 0.10 0.41 -0.75 4.49 4.27 1a77A1 SER 140 HB2 -0.00 0.16 0.24 -0.04 3.95 4.30 1a77A1 SER 140 HB3 -0.02 -0.08 -0.04 -0.04 3.93 3.76 1a77A1 LEU 141 H -0.30 0.44 -0.10 -0.55 8.37 7.87 1a77A1 LEU 141 HA -0.14 0.00 0.48 -0.75 4.35 3.94 1a77A1 LEU 141 HB2 -0.35 0.13 0.13 -0.04 1.64 1.51 1a77A1 LEU 141 HB3 -0.21 -0.11 0.02 -0.04 1.64 1.30 1a77A1 LEU 141 HG -0.86 0.20 0.02 -0.04 1.64 0.95 1a77A1 LEU 141 HD13 -0.95 -0.03 -0.19 -0.04 0.93 -0.28 1a77A1 LEU 141 HD23 -0.19 -0.04 -0.01 -0.04 0.89 0.61 1a77A1 MET 142 H -0.10 0.50 -0.23 -0.55 8.47 8.10 1a77A1 MET 142 HA 0.02 -0.04 0.50 -0.75 4.52 4.24 1a77A1 MET 142 HB2 -0.02 0.06 0.12 -0.04 2.15 2.28 1a77A1 MET 142 HB3 0.03 -0.01 0.08 -0.04 2.03 2.10 1a77A1 MET 142 HG2 0.16 -0.10 -0.02 -0.04 2.63 2.63 1a77A1 MET 142 HG3 -0.03 0.22 0.03 -0.04 2.56 2.74 1a77A1 MET 142 HE3 -0.01 0.04 0.04 -0.04 2.10 2.12 1a77A1 GLY 143 H -0.02 0.28 -0.59 -0.55 8.43 7.54 1a77A1 GLY 143 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.69 1a77A1 GLY 143 HA3 -0.00 0.44 0.43 -0.51 4.01 4.37 1a77A1 ILE 144 H 0.03 0.30 -0.12 -0.55 8.25 7.90 1a77A1 ILE 144 HA 0.08 0.19 0.67 -0.75 4.18 4.36 1a77A1 ILE 144 HB 0.06 -0.14 0.09 -0.04 1.89 1.86 1a77A1 ILE 144 HG12 0.04 -0.05 -0.18 -0.04 1.49 1.26 1a77A1 ILE 144 HG13 0.09 -0.08 -0.03 -0.04 1.21 1.14 1a77A1 ILE 144 HG23 0.31 0.03 -0.07 -0.04 0.93 1.16 1a77A1 ILE 144 HD13 0.08 0.03 -0.10 -0.04 0.88 0.85 1a77A1 PRO 145 HA 0.02 -0.00 0.53 -0.51 4.44 4.47 1a77A1 PRO 145 HB2 0.08 0.09 0.09 -0.04 2.28 2.50 1a77A1 PRO 145 HB3 0.04 0.13 0.02 -0.04 2.02 2.18 1a77A1 PRO 145 HG2 0.11 -0.06 0.18 -0.04 2.03 2.22 1a77A1 PRO 145 HG3 0.07 0.15 -0.24 -0.04 2.03 1.96 1a77A1 PRO 145 HD2 0.13 0.11 0.28 -0.04 3.68 4.15 1a77A1 PRO 145 HD3 0.06 0.25 0.25 -0.04 3.65 4.17 1a77A1 TYR 146 H -0.12 0.22 0.26 -0.55 8.29 8.10 1a77A1 TYR 146 HA 0.21 0.22 0.83 -0.75 4.56 5.06 1a77A1 TYR 146 HB2 0.50 -0.03 0.07 -0.04 3.06 3.55 1a77A1 TYR 146 HB3 0.33 0.02 -0.12 -0.04 2.98 3.16 1a77A1 TYR 146 HD2 0.16 0.06 -0.33 -0.04 7.15 6.99 1a77A1 TYR 146 HE2 0.01 0.04 -0.07 -0.04 6.85 6.79 1a77A1 VAL 147 H 0.34 0.61 0.41 -0.55 8.24 9.05 1a77A1 VAL 147 HA 0.20 0.23 1.02 -0.75 4.13 4.83 1a77A1 VAL 147 HB 0.08 -0.13 -0.09 -0.04 2.12 1.94 1a77A1 VAL 147 HG13 0.22 0.04 -0.12 -0.04 0.97 1.08 1a77A1 VAL 147 HG23 -0.10 0.04 -0.23 -0.04 0.95 0.62 1a77A1 GLU 148 H 0.21 0.27 0.09 -0.55 8.60 8.62 1a77A1 GLU 148 HA 0.25 0.08 0.79 -0.75 4.29 4.66 1a77A1 GLU 148 HB2 0.16 -0.02 0.14 -0.04 2.09 2.33 1a77A1 GLU 148 HB3 0.12 0.09 -0.02 -0.04 1.99 2.14 1a77A1 GLU 148 HG2 0.12 0.05 -0.04 -0.04 2.34 2.42 1a77A1 GLU 148 HG3 0.35 -0.06 -0.22 -0.04 2.34 2.37 1a77A1 ALA 149 H 0.13 0.56 0.04 -0.55 8.40 8.59 1a77A1 ALA 149 HA 0.08 0.08 0.39 -0.75 4.34 4.14 1a77A1 ALA 149 HB3 0.03 -0.02 -0.09 -0.04 1.41 1.30 1a77A1 PRO 150 HA 0.03 0.09 0.42 -0.51 4.44 4.47 1a77A1 PRO 150 HB2 -0.01 -0.01 -0.14 -0.04 2.28 2.08 1a77A1 PRO 150 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 1a77A1 PRO 150 HG2 -0.02 0.01 -0.50 -0.04 2.03 1.48 1a77A1 PRO 150 HG3 0.01 0.07 -0.15 -0.04 2.03 1.92 1a77A1 PRO 150 HD2 0.00 0.10 0.09 -0.04 3.68 3.84 1a77A1 PRO 150 HD3 0.05 0.13 0.10 -0.04 3.65 3.89 1a77A1 SER 151 H 0.00 0.07 -0.36 -0.55 8.46 7.63 1a77A1 SER 151 HA 0.02 0.21 0.71 -0.75 4.49 4.68 1a77A1 SER 151 HB2 -0.01 0.15 -0.10 -0.04 3.95 3.95 1a77A1 SER 151 HB3 -0.01 -0.12 0.22 -0.04 3.93 3.97 1a77A1 GLU 152 H 0.00 0.21 0.14 -0.55 8.60 8.40 1a77A1 GLU 152 HA 0.03 0.07 0.56 -0.75 4.29 4.19 1a77A1 GLU 152 HB2 -0.04 0.08 0.17 -0.04 2.09 2.26 1a77A1 GLU 152 HB3 -0.02 -0.17 0.02 -0.04 1.99 1.78 1a77A1 GLU 152 HG2 0.09 0.08 0.07 -0.04 2.34 2.54 1a77A1 GLU 152 HG3 0.19 0.06 0.03 -0.04 2.34 2.58 1a77A1 GLY 153 H 0.01 0.16 0.18 -0.55 8.43 8.23 1a77A1 GLY 153 HA2 -0.01 0.19 0.28 -0.51 4.01 3.95 1a77A1 GLY 153 HA3 -0.01 0.06 0.13 -0.51 4.01 3.68 1a77A1 GLU 154 H -0.06 0.08 -0.18 -0.55 8.60 7.88 1a77A1 GLU 154 HA -0.09 0.09 0.39 -0.75 4.29 3.93 1a77A1 GLU 154 HB2 0.00 0.04 -0.08 -0.04 2.09 2.01 1a77A1 GLU 154 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 1a77A1 GLU 154 HG2 -0.12 -0.17 -0.06 -0.04 2.34 1.96 1a77A1 GLU 154 HG3 -0.06 0.14 -0.20 -0.04 2.34 2.18 1a77A1 ALA 155 H -0.34 0.16 -0.38 -0.55 8.40 7.30 1a77A1 ALA 155 HA -0.79 0.15 0.54 -0.75 4.34 3.49 1a77A1 ALA 155 HB3 -0.44 0.06 0.05 -0.04 1.41 1.04 1a77A1 GLN 156 H -0.11 0.23 -0.15 -0.55 8.47 7.90 1a77A1 GLN 156 HA 0.04 0.08 0.40 -0.75 4.36 4.13 1a77A1 GLN 156 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.17 1a77A1 GLN 156 HB3 -0.02 0.06 0.13 -0.04 2.02 2.14 1a77A1 GLN 156 HG2 0.05 -0.00 -0.13 -0.04 2.40 2.28 1a77A1 GLN 156 HG3 -0.00 0.03 -0.28 -0.04 2.39 2.10 1a77A1 GLN 156 HE21 0.45 0.41 0.10 -0.04 6.97 7.88 1a77A1 GLN 156 HE22 0.09 -0.00 -0.10 -0.04 7.69 7.64 1a77A1 ALA 157 H -0.07 0.57 -0.10 -0.55 8.40 8.25 1a77A1 ALA 157 HA -0.07 0.08 0.35 -0.75 4.34 3.94 1a77A1 ALA 157 HB3 -0.09 0.00 -0.01 -0.04 1.41 1.27 1a77A1 SER 158 H -0.05 0.39 -0.32 -0.55 8.46 7.94 1a77A1 SER 158 HA 0.01 -0.03 0.37 -0.75 4.49 4.09 1a77A1 SER 158 HB2 0.06 0.14 0.12 -0.04 3.95 4.23 1a77A1 SER 158 HB3 0.13 0.01 -0.10 -0.04 3.93 3.92 1a77A1 TYR 159 H 0.14 0.47 -0.29 -0.55 8.29 8.06 1a77A1 TYR 159 HA 0.03 0.07 0.36 -0.75 4.56 4.27 1a77A1 TYR 159 HB2 0.02 0.06 0.08 -0.04 3.06 3.18 1a77A1 TYR 159 HB3 0.01 0.13 0.19 -0.04 2.98 3.27 1a77A1 TYR 159 HD2 0.07 0.04 -0.02 -0.04 7.15 7.21 1a77A1 TYR 159 HE2 0.09 0.07 -0.11 -0.04 6.85 6.86 1a77A1 MET 160 H 0.06 0.48 -0.19 -0.55 8.47 8.27 1a77A1 MET 160 HA -0.16 0.02 0.39 -0.75 4.52 4.02 1a77A1 MET 160 HB2 -0.08 0.09 0.10 -0.04 2.15 2.22 1a77A1 MET 160 HB3 -0.12 -0.05 -0.09 -0.04 2.03 1.73 1a77A1 MET 160 HG2 -0.31 -0.01 -0.06 -0.04 2.63 2.21 1a77A1 MET 160 HG3 0.05 0.06 0.02 -0.04 2.56 2.65 1a77A1 MET 160 HE3 -0.66 0.01 -0.19 -0.04 2.10 1.21 1a77A1 ALA 161 H -0.04 0.45 -0.29 -0.55 8.40 7.98 1a77A1 ALA 161 HA -0.04 0.18 0.43 -0.75 4.34 4.15 1a77A1 ALA 161 HB3 -0.06 -0.00 -0.01 -0.04 1.41 1.29 1a77A1 LYS 162 H -0.03 0.58 -0.04 -0.55 8.42 8.37 1a77A1 LYS 162 HA -0.03 0.00 0.44 -0.75 4.32 3.98 1a77A1 LYS 162 HB2 0.01 0.06 0.18 -0.04 1.87 2.08 1a77A1 LYS 162 HB3 0.00 -0.06 0.01 -0.04 1.79 1.70 1a77A1 LYS 162 HG2 0.03 -0.08 0.07 -0.04 1.46 1.44 1a77A1 LYS 162 HG3 0.01 -0.05 0.07 -0.04 1.46 1.46 1a77A1 LYS 162 HD2 0.09 -0.13 -0.59 -0.04 1.69 1.02 1a77A1 LYS 162 HD3 0.11 -0.03 -0.27 -0.04 1.68 1.45 1a77A1 LYS 162 HE2 0.09 -0.08 0.02 -0.04 2.99 2.97 1a77A1 LYS 162 HE3 0.10 -0.02 0.08 -0.04 2.99 3.11 1a77A1 LYS 163 H -0.17 0.46 -0.24 -0.55 8.42 7.91 1a77A1 LYS 163 HA -0.10 -0.00 0.38 -0.75 4.32 3.84 1a77A1 LYS 163 HB2 -0.45 0.11 0.12 -0.04 1.87 1.61 1a77A1 LYS 163 HB3 -0.15 -0.04 0.07 -0.04 1.79 1.63 1a77A1 LYS 163 HG2 -0.08 0.01 0.06 -0.04 1.46 1.41 1a77A1 LYS 163 HG3 -0.17 -0.04 0.03 -0.04 1.46 1.24 1a77A1 LYS 163 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.56 1a77A1 LYS 163 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 1a77A1 LYS 163 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1a77A1 LYS 163 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.82 1a77A1 GLY 164 H -0.05 0.31 -0.40 -0.55 8.43 7.74 1a77A1 GLY 164 HA2 0.01 0.13 0.28 -0.51 4.01 3.92 1a77A1 GLY 164 HA3 0.00 0.10 0.72 -0.51 4.01 4.32 1a77A1 ASP 165 H -0.02 0.30 0.02 -0.55 8.40 8.15 1a77A1 ASP 165 HA 0.04 0.08 0.48 -0.75 4.63 4.47 1a77A1 ASP 165 HB2 0.03 0.04 0.06 -0.04 2.71 2.80 1a77A1 ASP 165 HB3 0.10 -0.05 -0.02 -0.04 2.70 2.68 1a77A1 VAL 166 H 0.01 0.27 -0.14 -0.55 8.24 7.83 1a77A1 VAL 166 HA 0.06 0.17 0.58 -0.75 4.13 4.19 1a77A1 VAL 166 HB 0.02 -0.06 -0.22 -0.04 2.12 1.82 1a77A1 VAL 166 HG13 -0.03 0.00 -0.47 -0.04 0.97 0.43 1a77A1 VAL 166 HG23 -0.04 -0.03 -0.37 -0.04 0.95 0.47 1a77A1 TRP 167 H 0.24 0.72 0.28 -0.55 7.97 8.66 1a77A1 TRP 167 HA -0.03 0.13 0.56 -0.75 4.62 4.53 1a77A1 TRP 167 HB2 -0.04 -0.03 0.17 -0.04 3.23 3.30 1a77A1 TRP 167 HB3 -0.05 0.04 0.10 -0.04 3.23 3.28 1a77A1 TRP 167 HD1 -0.02 0.03 0.04 -0.04 7.22 7.23 1a77A1 TRP 167 HE1 -0.02 -0.03 -0.00 -0.04 10.20 10.11 1a77A1 TRP 167 HE3 -0.06 0.00 -0.23 -0.04 7.59 7.26 1a77A1 TRP 167 HZ2 -0.02 -0.03 -0.04 -0.04 7.44 7.31 1a77A1 TRP 167 HZ3 -0.05 -0.04 -0.16 -0.04 7.13 6.84 1a77A1 TRP 167 HH2 -0.03 -0.04 -0.09 -0.04 7.19 6.99 1a77A1 ALA 168 H 0.09 0.22 0.07 -0.55 8.40 8.24 1a77A1 ALA 168 HA -0.18 0.14 0.50 -0.75 4.34 4.05 1a77A1 ALA 168 HB3 -0.20 0.02 -0.32 -0.04 1.41 0.87 1a77A1 VAL 169 H -0.09 0.58 0.32 -0.55 8.24 8.50 1a77A1 VAL 169 HA -0.08 0.26 0.88 -0.75 4.13 4.44 1a77A1 VAL 169 HB -0.04 0.00 0.17 -0.04 2.12 2.20 1a77A1 VAL 169 HG13 -0.06 -0.04 -0.19 -0.04 0.97 0.64 1a77A1 VAL 169 HG23 -0.04 0.00 -0.21 -0.04 0.95 0.66 1a77A1 VAL 170 H -0.13 0.73 0.32 -0.55 8.24 8.60 1a77A1 VAL 170 HA -0.08 0.30 1.05 -0.75 4.13 4.64 1a77A1 VAL 170 HB -0.20 -0.08 0.07 -0.04 2.12 1.87 1a77A1 VAL 170 HG13 -0.12 0.01 -0.13 -0.04 0.97 0.68 1a77A1 VAL 170 HG23 -0.07 0.04 -0.21 -0.04 0.95 0.67 1a77A1 SER 171 H -0.09 0.59 0.24 -0.55 8.46 8.66 1a77A1 SER 171 HA -0.11 0.04 0.48 -0.75 4.49 4.15 1a77A1 SER 171 HB2 -0.09 0.07 0.03 -0.04 3.95 3.92 1a77A1 SER 171 HB3 -0.07 0.12 -0.12 -0.04 3.93 3.83 1a77A1 GLN 172 H -0.08 0.11 0.16 -0.55 8.47 8.12 1a77A1 GLN 172 HA -0.11 0.11 0.76 -0.75 4.36 4.36 1a77A1 GLN 172 HB2 -0.05 -0.01 0.09 -0.04 2.15 2.14 1a77A1 GLN 172 HB3 -0.06 0.09 0.08 -0.04 2.02 2.08 1a77A1 GLN 172 HG2 -0.05 -0.06 -0.04 -0.04 2.40 2.21 1a77A1 GLN 172 HG3 -0.02 0.09 0.00 -0.04 2.39 2.42 1a77A1 GLN 172 HE21 -0.01 0.03 0.05 -0.04 6.97 7.00 1a77A1 GLN 172 HE22 -0.02 0.08 0.04 -0.04 7.69 7.74 1a77A1 ASP 173 H -0.09 -0.09 -0.03 -0.55 8.40 7.65 1a77A1 ASP 173 HA -0.12 0.29 0.73 -0.75 4.63 4.78 1a77A1 ASP 173 HB2 -0.01 -0.08 0.05 -0.04 2.71 2.63 1a77A1 ASP 173 HB3 0.02 -0.19 0.08 -0.04 2.70 2.57 1a77A1 TYR 174 H 0.11 0.25 0.14 -0.55 8.29 8.24 1a77A1 TYR 174 HA 0.08 0.23 0.60 -0.75 4.56 4.71 1a77A1 TYR 174 HB2 0.10 0.06 0.07 -0.04 3.06 3.24 1a77A1 TYR 174 HB3 0.28 0.02 0.01 -0.04 2.98 3.25 1a77A1 TYR 174 HD2 0.08 0.08 0.01 -0.04 7.15 7.27 1a77A1 TYR 174 HE2 0.04 0.05 -0.06 -0.04 6.85 6.83 1a77A1 ASP 175 H 0.12 0.05 -0.07 -0.55 8.40 7.95 1a77A1 ASP 175 HA 0.13 0.07 0.28 -0.75 4.63 4.37 1a77A1 ASP 175 HB2 0.17 -0.00 -0.03 -0.04 2.71 2.81 1a77A1 ASP 175 HB3 0.28 0.06 0.02 -0.04 2.70 3.03 1a77A1 ALA 176 H 0.14 0.14 -0.50 -0.55 8.40 7.63 1a77A1 ALA 176 HA 0.32 0.08 0.36 -0.75 4.34 4.35 1a77A1 ALA 176 HB3 0.07 0.02 -0.01 -0.04 1.41 1.45 1a77A1 LEU 177 H 0.18 0.52 -0.17 -0.55 8.37 8.35 1a77A1 LEU 177 HA 0.09 0.20 0.36 -0.75 4.35 4.25 1a77A1 LEU 177 HB2 0.22 -0.01 -0.00 -0.04 1.64 1.81 1a77A1 LEU 177 HB3 0.10 -0.00 -0.06 -0.04 1.64 1.64 1a77A1 LEU 177 HG 0.16 -0.03 0.02 -0.04 1.64 1.76 1a77A1 LEU 177 HD13 0.22 -0.01 -0.07 -0.04 0.93 1.02 1a77A1 LEU 177 HD23 0.05 0.04 -0.16 -0.04 0.89 0.78 1a77A1 LEU 178 H 0.13 0.23 -0.35 -0.55 8.37 7.83 1a77A1 LEU 178 HA -0.05 0.04 0.29 -0.75 4.35 3.88 1a77A1 LEU 178 HB2 -0.21 0.16 0.05 -0.04 1.64 1.59 1a77A1 LEU 178 HB3 -0.81 -0.01 0.01 -0.04 1.64 0.79 1a77A1 LEU 178 HG 0.04 -0.06 -0.04 -0.04 1.64 1.53 1a77A1 LEU 178 HD13 -0.44 -0.02 -0.03 -0.04 0.93 0.40 1a77A1 LEU 178 HD23 0.08 -0.00 -0.19 -0.04 0.89 0.73 1a77A1 TYR 179 H 0.30 0.26 -0.41 -0.55 8.29 7.89 1a77A1 TYR 179 HA 0.20 0.32 0.70 -0.75 4.56 5.02 1a77A1 TYR 179 HB2 0.13 0.03 0.10 -0.04 3.06 3.28 1a77A1 TYR 179 HB3 0.12 0.04 0.16 -0.04 2.98 3.27 1a77A1 TYR 179 HD2 0.15 0.16 0.01 -0.04 7.15 7.43 1a77A1 TYR 179 HE2 0.08 0.04 -0.11 -0.04 6.85 6.82 1a77A1 GLY 180 H 0.12 0.42 -0.48 -0.55 8.43 7.95 1a77A1 GLY 180 HA2 0.06 -0.03 0.24 -0.51 4.01 3.77 1a77A1 GLY 180 HA3 0.10 0.15 0.63 -0.51 4.01 4.38 1a77A1 ALA 181 H 0.13 0.28 -0.08 -0.55 8.40 8.18 1a77A1 ALA 181 HA 0.02 0.18 0.42 -0.75 4.34 4.21 1a77A1 ALA 181 HB3 0.04 -0.05 -0.13 -0.04 1.41 1.24 1a77A1 PRO 182 HA -0.06 -0.05 0.57 -0.51 4.44 4.39 1a77A1 PRO 182 HB2 -0.16 0.02 0.06 -0.04 2.28 2.15 1a77A1 PRO 182 HB3 -0.07 0.01 0.15 -0.04 2.02 2.07 1a77A1 PRO 182 HG2 -0.16 0.11 0.02 -0.04 2.03 1.97 1a77A1 PRO 182 HG3 -0.08 0.17 -0.02 -0.04 2.03 2.07 1a77A1 PRO 182 HD2 -0.06 -0.01 0.14 -0.04 3.68 3.71 1a77A1 PRO 182 HD3 -0.02 0.27 0.20 -0.04 3.65 4.06 1a77A1 ARG 183 H -0.16 0.21 -0.08 -0.55 8.46 7.88 1a77A1 ARG 183 HA -0.17 0.29 0.98 -0.75 4.34 4.68 1a77A1 ARG 183 HB2 -0.61 0.22 0.14 -0.04 1.90 1.60 1a77A1 ARG 183 HB3 -0.51 -0.02 -0.05 -0.04 1.80 1.17 1a77A1 ARG 183 HG2 -0.40 -0.06 0.00 -0.04 1.67 1.17 1a77A1 ARG 183 HG3 -0.38 -0.01 -0.39 -0.04 1.67 0.85 1a77A1 ARG 183 HD2 -1.89 0.26 -0.01 -0.04 3.22 1.54 1a77A1 ARG 183 HD3 -1.43 -0.05 -0.07 -0.04 3.22 1.63 1a77A1 VAL 184 H -0.09 0.59 0.39 -0.55 8.24 8.57 1a77A1 VAL 184 HA -0.06 0.19 0.98 -0.75 4.13 4.48 1a77A1 VAL 184 HB 0.03 -0.02 0.12 -0.04 2.12 2.20 1a77A1 VAL 184 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.76 1a77A1 VAL 184 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.75 1a77A1 VAL 185 H -0.05 0.59 0.33 -0.55 8.24 8.56 1a77A1 VAL 185 HA -0.00 0.37 1.14 -0.75 4.13 4.89 1a77A1 VAL 185 HB 0.00 -0.08 0.03 -0.04 2.12 2.04 1a77A1 VAL 185 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 1a77A1 VAL 185 HG23 0.10 -0.01 -0.27 -0.04 0.95 0.74 1a77A1 ARG 186 H -0.01 0.77 0.33 -0.55 8.46 9.00 1a77A1 ARG 186 HA -0.06 0.20 0.90 -0.75 4.34 4.63 1a77A1 ARG 186 HB2 -0.04 0.02 0.07 -0.04 1.90 1.91 1a77A1 ARG 186 HB3 -0.09 -0.10 0.15 -0.04 1.80 1.73 1a77A1 ARG 186 HG2 -0.18 0.21 -0.12 -0.04 1.67 1.54 1a77A1 ARG 186 HG3 -0.13 0.02 -0.12 -0.04 1.67 1.40 1a77A1 ARG 186 HD2 -0.43 0.12 -0.19 -0.04 3.22 2.68 1a77A1 ARG 186 HD3 -0.98 -0.09 -0.26 -0.04 3.22 1.85 1a77A1 ASN 187 H -0.02 0.05 0.13 -0.55 8.53 8.16 1a77A1 ASN 187 HA 0.04 -0.09 0.37 -0.75 4.76 4.33 1a77A1 ASN 187 HB2 0.06 0.14 -0.17 -0.04 2.88 2.86 1a77A1 ASN 187 HB3 0.06 0.20 0.06 -0.04 2.79 3.07 1a77A1 ASN 187 HD21 0.02 -0.11 -0.17 -0.04 7.03 6.74 1a77A1 ASN 187 HD22 0.04 0.69 -0.24 -0.04 7.74 8.19 1a77A1 LEU 188 H 0.04 -0.11 -0.13 -0.55 8.37 7.63 1a77A1 LEU 188 HA 0.22 0.27 0.70 -0.75 4.35 4.79 1a77A1 LEU 188 HB2 0.02 -0.12 -0.05 -0.04 1.64 1.44 1a77A1 LEU 188 HB3 0.09 0.04 -0.12 -0.04 1.64 1.61 1a77A1 LEU 188 HG 0.01 0.02 -0.33 -0.04 1.64 1.30 1a77A1 LEU 188 HD13 -0.08 0.00 -0.15 -0.04 0.93 0.66 1a77A1 LEU 188 HD23 0.01 0.05 -0.12 -0.04 0.89 0.79 1a77A1 THR 189 H 0.05 -0.08 0.02 -0.55 8.28 7.72 1a77A1 THR 189 HA 0.27 0.19 0.44 -0.75 4.39 4.54 1a77A1 THR 189 HB -0.02 0.04 0.03 -0.04 4.32 4.34 1a77A1 THR 189 HG23 -0.07 -0.00 -0.07 -0.04 1.22 1.04 1a77A1 THR 190 H 0.10 0.09 -0.43 -0.55 8.28 7.49 1a77A1 THR 190 HA 0.11 0.18 0.58 -0.75 4.39 4.52 1a77A1 THR 190 HB 0.05 -0.02 -0.11 -0.04 4.32 4.19 1a77A1 THR 190 HG23 0.07 0.03 -0.01 -0.04 1.22 1.28 1a77A1 THR 191 H 0.05 0.13 -0.03 -0.55 8.28 7.89 1a77A1 THR 191 HA 0.07 0.50 0.99 -0.75 4.39 5.20 1a77A1 THR 191 HB 0.02 0.03 0.09 -0.04 4.32 4.43 1a77A1 THR 191 HG23 0.09 0.03 -0.27 -0.04 1.22 1.03 1a77A1 LYS 192 H 0.04 -0.01 -0.09 -0.55 8.42 7.81 1a77A1 LYS 192 HA 0.02 0.04 0.38 -0.75 4.32 4.01 1a77A1 LYS 192 HB2 0.03 -0.07 0.09 -0.04 1.87 1.88 1a77A1 LYS 192 HB3 0.02 0.02 -0.05 -0.04 1.79 1.74 1a77A1 LYS 192 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1a77A1 LYS 192 HG3 0.02 0.00 0.02 -0.04 1.46 1.45 1a77A1 LYS 192 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1a77A1 LYS 192 HD3 0.01 0.03 -0.08 -0.04 1.68 1.59 1a77A1 LYS 192 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1a77A1 LYS 192 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1a77A1 GLU 193 H 0.03 0.00 -0.24 -0.55 8.60 7.85 1a77A1 GLU 193 HA 0.02 0.16 0.76 -0.75 4.29 4.49 1a77A1 GLU 193 HB2 0.03 -0.07 -0.05 -0.04 2.09 1.96 1a77A1 GLU 193 HB3 0.03 0.08 -0.01 -0.04 1.99 2.04 1a77A1 GLU 193 HG2 0.02 0.01 -0.02 -0.04 2.34 2.30 1a77A1 GLU 193 HG3 0.02 0.04 -0.18 -0.04 2.34 2.18 1a77A1 MET 194 H 0.04 0.02 0.08 -0.55 8.47 8.06 1a77A1 MET 194 HA 0.07 0.14 0.41 -0.75 4.52 4.39 1a77A1 MET 194 HB2 0.04 -0.10 0.10 -0.04 2.15 2.15 1a77A1 MET 194 HB3 0.06 0.15 0.06 -0.04 2.03 2.26 1a77A1 MET 194 HG2 0.04 -0.03 0.04 -0.04 2.63 2.63 1a77A1 MET 194 HG3 0.04 -0.04 0.03 -0.04 2.56 2.54 1a77A1 MET 194 HE3 0.07 0.00 -0.03 -0.04 2.10 2.11 1a77A1 PRO 195 HA 0.08 0.27 0.48 -0.51 4.44 4.77 1a77A1 PRO 195 HB2 0.08 0.04 -0.02 -0.04 2.28 2.34 1a77A1 PRO 195 HB3 0.06 -0.00 -0.04 -0.04 2.02 2.00 1a77A1 PRO 195 HG2 0.30 -0.09 -0.02 -0.04 2.03 2.18 1a77A1 PRO 195 HG3 0.32 0.12 0.06 -0.04 2.03 2.48 1a77A1 PRO 195 HD2 0.13 0.13 0.27 -0.04 3.68 4.17 1a77A1 PRO 195 HD3 0.16 0.09 0.24 -0.04 3.65 4.10 1a77A1 GLU 196 H 0.04 0.48 0.22 -0.55 8.60 8.79 1a77A1 GLU 196 HA 0.05 0.21 0.92 -0.75 4.29 4.71 1a77A1 GLU 196 HB2 0.04 0.10 -0.19 -0.04 2.09 2.00 1a77A1 GLU 196 HB3 0.03 -0.12 0.02 -0.04 1.99 1.88 1a77A1 GLU 196 HG2 0.07 -0.05 -0.45 -0.04 2.34 1.86 1a77A1 GLU 196 HG3 0.06 0.01 -0.22 -0.04 2.34 2.14 1a77A1 LEU 197 H 0.05 0.78 0.27 -0.55 8.37 8.93 1a77A1 LEU 197 HA 0.02 0.31 1.18 -0.75 4.35 5.11 1a77A1 LEU 197 HB2 0.11 0.00 -0.04 -0.04 1.64 1.68 1a77A1 LEU 197 HB3 0.08 0.05 0.09 -0.04 1.64 1.82 1a77A1 LEU 197 HG -0.02 -0.09 -0.48 -0.04 1.64 1.01 1a77A1 LEU 197 HD13 -0.18 0.05 -0.08 -0.04 0.93 0.69 1a77A1 LEU 197 HD23 0.16 0.00 -0.10 -0.04 0.89 0.91 1a77A1 ILE 198 H -0.01 0.66 0.37 -0.55 8.25 8.73 1a77A1 ILE 198 HA 0.02 0.18 0.97 -0.75 4.18 4.60 1a77A1 ILE 198 HB 0.09 -0.09 0.14 -0.04 1.89 1.98 1a77A1 ILE 198 HG12 0.26 0.04 -0.12 -0.04 1.49 1.63 1a77A1 ILE 198 HG13 0.12 0.02 -0.34 -0.04 1.21 0.97 1a77A1 ILE 198 HG23 0.06 0.05 -0.14 -0.04 0.93 0.86 1a77A1 ILE 198 HD13 0.16 0.01 -0.17 -0.04 0.88 0.84 1a77A1 GLU 199 H -0.02 0.21 0.12 -0.55 8.60 8.37 1a77A1 GLU 199 HA -0.11 0.38 1.11 -0.75 4.29 4.92 1a77A1 GLU 199 HB2 -0.07 0.08 0.05 -0.04 2.09 2.11 1a77A1 GLU 199 HB3 -0.03 -0.10 0.17 -0.04 1.99 1.98 1a77A1 GLU 199 HG2 -0.06 -0.22 -0.03 -0.04 2.34 1.99 1a77A1 GLU 199 HG3 -0.11 0.18 0.10 -0.04 2.34 2.47 1a77A1 LEU 200 H -0.06 0.76 0.24 -0.55 8.37 8.77 1a77A1 LEU 200 HA -0.01 -0.00 0.32 -0.75 4.35 3.90 1a77A1 LEU 200 HB2 -0.00 0.24 0.11 -0.04 1.64 1.94 1a77A1 LEU 200 HB3 -0.02 0.00 0.17 -0.04 1.64 1.75 1a77A1 LEU 200 HG -0.00 -0.09 -0.23 -0.04 1.64 1.28 1a77A1 LEU 200 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 1a77A1 LEU 200 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 1a77A1 ASN 201 H -0.03 0.21 -0.05 -0.55 8.53 8.12 1a77A1 ASN 201 HA -0.01 0.06 0.41 -0.75 4.76 4.46 1a77A1 ASN 201 HB2 -0.02 0.06 0.12 -0.04 2.88 3.00 1a77A1 ASN 201 HB3 -0.02 0.01 0.03 -0.04 2.79 2.77 1a77A1 ASN 201 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 1a77A1 ASN 201 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.64 1a77A1 GLU 202 H -0.02 0.16 -0.29 -0.55 8.60 7.90 1a77A1 GLU 202 HA -0.01 0.06 0.47 -0.75 4.29 4.06 1a77A1 GLU 202 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 1a77A1 GLU 202 HB3 -0.02 0.12 0.15 -0.04 1.99 2.20 1a77A1 GLU 202 HG2 -0.02 0.02 -0.30 -0.04 2.34 2.00 1a77A1 GLU 202 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1a77A1 VAL 203 H -0.03 0.45 -0.08 -0.55 8.24 8.03 1a77A1 VAL 203 HA -0.05 0.04 0.40 -0.75 4.13 3.77 1a77A1 VAL 203 HB -0.04 0.15 0.16 -0.04 2.12 2.34 1a77A1 VAL 203 HG13 -0.11 -0.02 -0.18 -0.04 0.97 0.62 1a77A1 VAL 203 HG23 -0.06 0.02 0.00 -0.04 0.95 0.87 1a77A1 LEU 204 H -0.02 0.53 -0.10 -0.55 8.37 8.23 1a77A1 LEU 204 HA 0.00 -0.03 0.43 -0.75 4.35 4.00 1a77A1 LEU 204 HB2 -0.00 0.02 0.15 -0.04 1.64 1.77 1a77A1 LEU 204 HB3 0.00 0.19 0.11 -0.04 1.64 1.90 1a77A1 LEU 204 HG -0.01 0.28 0.01 -0.04 1.64 1.88 1a77A1 LEU 204 HD13 0.00 -0.05 -0.06 -0.04 0.93 0.78 1a77A1 LEU 204 HD23 -0.01 -0.03 -0.33 -0.04 0.89 0.47 1a77A1 GLU 205 H -0.00 0.60 -0.06 -0.55 8.60 8.59 1a77A1 GLU 205 HA 0.01 0.01 0.44 -0.75 4.29 4.00 1a77A1 GLU 205 HB2 -0.00 0.06 0.22 -0.04 2.09 2.33 1a77A1 GLU 205 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 1a77A1 GLU 205 HG2 -0.00 0.07 0.14 -0.04 2.34 2.51 1a77A1 GLU 205 HG3 0.00 -0.06 0.02 -0.04 2.34 2.26 1a77A1 ASP 206 H -0.01 0.69 -0.05 -0.55 8.40 8.49 1a77A1 ASP 206 HA 0.00 0.00 0.40 -0.75 4.63 4.29 1a77A1 ASP 206 HB2 -0.02 0.06 0.18 -0.04 2.71 2.89 1a77A1 ASP 206 HB3 -0.02 -0.04 -0.00 -0.04 2.70 2.59 1a77A1 LEU 207 H 0.01 0.57 -0.06 -0.55 8.37 8.34 1a77A1 LEU 207 HA 0.04 0.08 0.61 -0.75 4.35 4.32 1a77A1 LEU 207 HB2 0.05 0.07 0.10 -0.04 1.64 1.82 1a77A1 LEU 207 HB3 0.21 -0.10 0.01 -0.04 1.64 1.72 1a77A1 LEU 207 HG -0.05 0.04 0.10 -0.04 1.64 1.69 1a77A1 LEU 207 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.89 1a77A1 LEU 207 HD23 -0.24 0.04 0.03 -0.04 0.89 0.68 1a77A1 ARG 208 H 0.05 0.33 -0.41 -0.55 8.46 7.87 1a77A1 ARG 208 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1a77A1 ARG 208 HB2 0.09 0.28 0.10 -0.04 1.90 2.33 1a77A1 ARG 208 HB3 0.03 -0.12 0.26 -0.04 1.80 1.93 1a77A1 ARG 208 HG2 0.04 0.25 -0.08 -0.04 1.67 1.84 1a77A1 ARG 208 HG3 0.05 -0.03 -0.09 -0.04 1.67 1.55 1a77A1 ARG 208 HD2 0.02 -0.07 0.03 -0.04 3.22 3.16 1a77A1 ARG 208 HD3 0.02 -0.06 0.06 -0.04 3.22 3.20 1a77A1 ILE 209 H 0.04 0.46 0.13 -0.55 8.25 8.33 1a77A1 ILE 209 HA 0.01 0.16 0.75 -0.75 4.18 4.34 1a77A1 ILE 209 HB 0.02 -0.19 0.05 -0.04 1.89 1.73 1a77A1 ILE 209 HG12 0.07 0.05 -0.12 -0.04 1.49 1.45 1a77A1 ILE 209 HG13 0.02 -0.02 -0.36 -0.04 1.21 0.81 1a77A1 ILE 209 HG23 0.12 0.06 -0.34 -0.04 0.93 0.73 1a77A1 ILE 209 HD13 0.06 -0.02 -0.17 -0.04 0.88 0.70 1a77A1 SER 210 H 0.00 0.07 0.14 -0.55 8.46 8.13 1a77A1 SER 210 HA 0.01 0.27 0.74 -0.75 4.49 4.76 1a77A1 SER 210 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 1a77A1 SER 210 HB3 0.00 0.14 0.06 -0.04 3.93 4.10 1a77A1 LEU 211 H 0.01 0.25 0.14 -0.55 8.37 8.22 1a77A1 LEU 211 HA 0.00 0.11 0.36 -0.75 4.35 4.07 1a77A1 LEU 211 HB2 0.01 0.04 0.14 -0.04 1.64 1.78 1a77A1 LEU 211 HB3 0.01 -0.00 0.03 -0.04 1.64 1.64 1a77A1 LEU 211 HG 0.02 0.05 -0.00 -0.04 1.64 1.67 1a77A1 LEU 211 HD13 0.03 0.03 -0.12 -0.04 0.93 0.84 1a77A1 LEU 211 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1a77A1 ASP 212 H 0.01 0.11 -0.13 -0.55 8.40 7.84 1a77A1 ASP 212 HA -0.00 0.14 0.38 -0.75 4.63 4.39 1a77A1 ASP 212 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 1a77A1 ASP 212 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 1a77A1 ASP 213 H 0.01 0.05 -0.41 -0.55 8.40 7.50 1a77A1 ASP 213 HA 0.02 0.04 0.36 -0.75 4.63 4.30 1a77A1 ASP 213 HB2 0.01 0.20 0.16 -0.04 2.71 3.03 1a77A1 ASP 213 HB3 -0.01 0.07 -0.03 -0.04 2.70 2.68 1a77A1 LEU 214 H 0.00 0.53 -0.14 -0.55 8.37 8.23 1a77A1 LEU 214 HA 0.00 0.01 0.32 -0.75 4.35 3.93 1a77A1 LEU 214 HB2 -0.03 0.06 -0.01 -0.04 1.64 1.62 1a77A1 LEU 214 HB3 0.00 0.16 0.04 -0.04 1.64 1.80 1a77A1 LEU 214 HG 0.12 -0.07 -0.22 -0.04 1.64 1.43 1a77A1 LEU 214 HD13 -0.45 -0.01 -0.07 -0.04 0.93 0.36 1a77A1 LEU 214 HD23 -0.05 0.01 -0.17 -0.04 0.89 0.65 1a77A1 ILE 215 H -0.01 0.54 -0.27 -0.55 8.25 7.96 1a77A1 ILE 215 HA -0.13 -0.02 0.38 -0.75 4.18 3.65 1a77A1 ILE 215 HB -0.03 0.13 0.11 -0.04 1.89 2.05 1a77A1 ILE 215 HG12 -0.33 -0.05 0.04 -0.04 1.49 1.10 1a77A1 ILE 215 HG13 -0.09 0.07 0.04 -0.04 1.21 1.19 1a77A1 ILE 215 HG23 -0.14 -0.02 -0.10 -0.04 0.93 0.63 1a77A1 ILE 215 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 1a77A1 ASP 216 H 0.04 0.42 -0.33 -0.55 8.40 7.97 1a77A1 ASP 216 HA 0.05 0.01 0.35 -0.75 4.63 4.28 1a77A1 ASP 216 HB2 0.07 0.23 0.23 -0.04 2.71 3.20 1a77A1 ASP 216 HB3 0.12 -0.07 -0.07 -0.04 2.70 2.64 1a77A1 ILE 217 H 0.08 0.56 -0.13 -0.55 8.25 8.21 1a77A1 ILE 217 HA 0.20 -0.01 0.28 -0.75 4.18 3.90 1a77A1 ILE 217 HB 0.07 0.13 0.09 -0.04 1.89 2.14 1a77A1 ILE 217 HG12 -0.20 -0.07 -0.23 -0.04 1.49 0.94 1a77A1 ILE 217 HG13 -0.02 0.09 -0.06 -0.04 1.21 1.18 1a77A1 ILE 217 HG23 -0.25 -0.01 -0.17 -0.04 0.93 0.46 1a77A1 ILE 217 HD13 -0.18 -0.00 -0.11 -0.04 0.88 0.55 1a77A1 ALA 218 H 0.16 0.57 -0.26 -0.55 8.40 8.31 1a77A1 ALA 218 HA -0.01 -0.03 0.27 -0.75 4.34 3.81 1a77A1 ALA 218 HB3 -0.08 0.02 0.00 -0.04 1.41 1.31 1a77A1 ILE 219 H 0.01 0.56 -0.29 -0.55 8.25 7.97 1a77A1 ILE 219 HA 0.03 -0.09 0.37 -0.75 4.18 3.74 1a77A1 ILE 219 HB -0.06 0.12 0.12 -0.04 1.89 2.03 1a77A1 ILE 219 HG12 0.14 -0.09 -0.06 -0.04 1.49 1.43 1a77A1 ILE 219 HG13 0.03 0.07 -0.03 -0.04 1.21 1.25 1a77A1 ILE 219 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.62 1a77A1 ILE 219 HD13 0.21 -0.02 -0.15 -0.04 0.88 0.88 1a77A1 PHE 220 H 0.06 0.53 -0.15 -0.55 8.34 8.22 1a77A1 PHE 220 HA -0.04 -0.02 0.38 -0.75 4.62 4.19 1a77A1 PHE 220 HB2 -0.06 0.13 0.15 -0.04 3.15 3.33 1a77A1 PHE 220 HB3 -0.06 0.04 -0.10 -0.04 3.06 2.90 1a77A1 PHE 220 HD2 -0.07 0.04 -0.10 -0.04 7.28 7.11 1a77A1 PHE 220 HE2 -0.09 -0.05 -0.09 -0.04 7.38 7.11 1a77A1 PHE 220 HZ -0.10 -0.05 -0.00 -0.04 7.32 7.13 1a77A1 MET 221 H 0.13 0.45 -0.19 -0.55 8.47 8.31 1a77A1 MET 221 HA 0.06 0.16 0.45 -0.75 4.52 4.44 1a77A1 MET 221 HB2 0.02 0.05 0.06 -0.04 2.15 2.24 1a77A1 MET 221 HB3 0.03 -0.10 -0.00 -0.04 2.03 1.91 1a77A1 MET 221 HG2 0.05 -0.13 -0.11 -0.04 2.63 2.40 1a77A1 MET 221 HG3 0.07 0.15 -0.12 -0.04 2.56 2.62 1a77A1 MET 221 HE3 0.13 -0.03 -0.08 -0.04 2.10 2.08 1a77A1 GLY 222 H 0.03 0.50 -0.28 -0.55 8.43 8.13 1a77A1 GLY 222 HA2 0.03 0.14 0.38 -0.51 4.01 4.04 1a77A1 GLY 222 HA3 0.02 0.04 0.82 -0.51 4.01 4.38 1a77A1 THR 223 H 0.06 0.18 0.01 -0.55 8.28 7.99 1a77A1 THR 223 HA 0.02 0.20 0.76 -0.75 4.39 4.62 1a77A1 THR 223 HB 0.30 -0.09 0.11 -0.04 4.32 4.59 1a77A1 THR 223 HG23 0.10 0.05 -0.25 -0.04 1.22 1.07 1a77A1 ASP 224 H -0.09 0.14 0.10 -0.55 8.40 8.00 1a77A1 ASP 224 HA -0.14 0.14 0.38 -0.75 4.63 4.25 1a77A1 ASP 224 HB2 -0.68 -0.05 0.07 -0.04 2.71 2.01 1a77A1 ASP 224 HB3 -0.39 0.08 0.04 -0.04 2.70 2.38 1a77A1 TYR 225 H -0.08 -0.08 -0.43 -0.55 8.29 7.15 1a77A1 TYR 225 HA 0.03 0.21 0.63 -0.75 4.56 4.68 1a77A1 TYR 225 HB2 0.09 -0.02 -0.04 -0.04 3.06 3.04 1a77A1 TYR 225 HB3 0.03 0.06 0.07 -0.04 2.98 3.10 1a77A1 TYR 225 HD2 0.04 0.05 -0.03 -0.04 7.15 7.16 1a77A1 TYR 225 HE2 -0.16 0.01 -0.04 -0.04 6.85 6.62 1a77A1 ASN 226 H 0.08 0.21 -0.51 -0.55 8.53 7.77 1a77A1 ASN 226 HA 0.10 0.16 0.42 -0.75 4.76 4.68 1a77A1 ASN 226 HB2 0.07 0.09 0.11 -0.04 2.88 3.11 1a77A1 ASN 226 HB3 0.15 0.05 -0.20 -0.04 2.79 2.75 1a77A1 ASN 226 HD21 0.01 0.42 0.14 -0.04 7.03 7.57 1a77A1 ASN 226 HD22 0.02 0.11 -0.00 -0.04 7.74 7.82 1a77A1 PRO 227 HA 0.01 0.00 0.36 -0.51 4.44 4.29 1a77A1 PRO 227 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 1a77A1 PRO 227 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 1a77A1 PRO 227 HG2 0.02 0.02 0.03 -0.04 2.03 2.06 1a77A1 PRO 227 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 1a77A1 PRO 227 HD2 0.05 0.12 -0.12 -0.04 3.68 3.70 1a77A1 PRO 227 HD3 0.01 0.19 -0.27 -0.04 3.65 3.54 1a77A1 GLY 228 H 0.01 0.13 0.15 -0.55 8.43 8.18 1a77A1 GLY 228 HA2 0.01 -0.05 0.38 -0.51 4.01 3.84 1a77A1 GLY 228 HA3 0.01 0.13 0.67 -0.51 4.01 4.32 1a77A1 GLY 229 H 0.02 0.32 -0.34 -0.55 8.43 7.89 1a77A1 GLY 229 HA2 0.02 0.04 0.22 -0.51 4.01 3.78 1a77A1 GLY 229 HA3 0.04 0.23 -0.06 -0.51 4.01 3.71 1a77A1 VAL 230 H 0.08 0.78 0.31 -0.55 8.24 8.86 1a77A1 VAL 230 HA 0.01 0.10 0.84 -0.75 4.13 4.32 1a77A1 VAL 230 HB 0.28 -0.03 0.17 -0.04 2.12 2.50 1a77A1 VAL 230 HG13 0.10 0.01 -0.15 -0.04 0.97 0.89 1a77A1 VAL 230 HG23 -0.15 0.01 -0.14 -0.04 0.95 0.62 1a77A1 LYS 231 H 0.02 0.15 0.09 -0.55 8.42 8.13 1a77A1 LYS 231 HA 0.02 -0.02 0.32 -0.75 4.32 3.88 1a77A1 LYS 231 HB2 0.01 -0.01 0.08 -0.04 1.87 1.90 1a77A1 LYS 231 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 1a77A1 LYS 231 HG2 0.00 0.03 0.12 -0.04 1.46 1.58 1a77A1 LYS 231 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 1a77A1 LYS 231 HD2 0.01 -0.04 0.04 -0.04 1.69 1.65 1a77A1 LYS 231 HD3 0.01 -0.00 0.06 -0.04 1.68 1.71 1a77A1 LYS 231 HE2 0.01 0.12 -0.01 -0.04 2.99 3.07 1a77A1 LYS 231 HE3 0.00 0.03 0.08 -0.04 2.99 3.06 1a77A1 GLY 232 H 0.02 0.09 0.12 -0.55 8.43 8.12 1a77A1 GLY 232 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 1a77A1 GLY 232 HA3 0.00 -0.00 0.39 -0.51 4.01 3.89 1a77A1 ILE 233 H 0.02 0.34 -0.07 -0.55 8.25 7.99 1a77A1 ILE 233 HA -0.04 0.03 1.02 -0.75 4.18 4.44 1a77A1 ILE 233 HB 0.09 0.20 0.07 -0.04 1.89 2.21 1a77A1 ILE 233 HG12 -0.08 -0.08 -0.08 -0.04 1.49 1.20 1a77A1 ILE 233 HG13 0.00 0.24 -0.57 -0.04 1.21 0.84 1a77A1 ILE 233 HG23 -0.30 -0.06 -0.19 -0.04 0.93 0.34 1a77A1 ILE 233 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.71 1a77A1 GLY 234 H -0.05 0.05 0.07 -0.55 8.43 7.96 1a77A1 GLY 234 HA2 -0.00 0.29 0.70 -0.51 4.01 4.49 1a77A1 GLY 234 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 1a77A1 PHE 235 H -0.15 0.20 0.13 -0.55 8.34 7.97 1a77A1 PHE 235 HA -0.19 0.12 0.32 -0.75 4.62 4.12 1a77A1 PHE 235 HB2 -0.75 0.08 0.10 -0.04 3.15 2.53 1a77A1 PHE 235 HB3 -1.80 -0.03 0.12 -0.04 3.06 1.30 1a77A1 PHE 235 HD2 -0.17 -0.02 -0.25 -0.04 7.28 6.79 1a77A1 PHE 235 HE2 -0.43 0.02 -0.08 -0.04 7.38 6.85 1a77A1 PHE 235 HZ -0.28 0.09 -0.06 -0.04 7.32 7.02 1a77A1 LYS 236 H -0.12 0.10 -0.05 -0.55 8.42 7.80 1a77A1 LYS 236 HA 0.11 0.14 0.38 -0.75 4.32 4.20 1a77A1 LYS 236 HB2 0.02 -0.06 0.09 -0.04 1.87 1.87 1a77A1 LYS 236 HB3 0.05 0.07 -0.04 -0.04 1.79 1.83 1a77A1 LYS 236 HG2 0.16 0.07 0.03 -0.04 1.46 1.68 1a77A1 LYS 236 HG3 0.14 -0.04 0.04 -0.04 1.46 1.56 1a77A1 LYS 236 HD2 0.14 0.03 0.00 -0.04 1.69 1.82 1a77A1 LYS 236 HD3 0.08 -0.01 -0.00 -0.04 1.68 1.70 1a77A1 LYS 236 HE2 0.08 -0.01 -0.02 -0.04 2.99 2.99 1a77A1 LYS 236 HE3 0.10 0.04 -0.00 -0.04 2.99 3.09 1a77A1 ARG 237 H -0.09 0.05 -0.21 -0.55 8.46 7.66 1a77A1 ARG 237 HA -0.11 0.10 0.43 -0.75 4.34 4.01 1a77A1 ARG 237 HB2 -0.08 0.01 0.10 -0.04 1.90 1.89 1a77A1 ARG 237 HB3 -0.14 -0.05 0.10 -0.04 1.80 1.68 1a77A1 ARG 237 HG2 -0.13 0.13 0.01 -0.04 1.67 1.65 1a77A1 ARG 237 HG3 -0.26 -0.00 -0.27 -0.04 1.67 1.09 1a77A1 ARG 237 HD2 -0.12 -0.06 0.07 -0.04 3.22 3.06 1a77A1 ARG 237 HD3 -0.08 0.01 0.03 -0.04 3.22 3.14 1a77A1 ALA 238 H -0.27 0.49 -0.22 -0.55 8.40 7.84 1a77A1 ALA 238 HA -0.96 0.03 0.42 -0.75 4.34 3.07 1a77A1 ALA 238 HB3 -0.28 0.03 0.04 -0.04 1.41 1.17 1a77A1 TYR 239 H -0.29 0.76 -0.04 -0.55 8.29 8.17 1a77A1 TYR 239 HA -0.30 -0.04 0.37 -0.75 4.56 3.84 1a77A1 TYR 239 HB2 -0.79 0.00 0.08 -0.04 3.06 2.31 1a77A1 TYR 239 HB3 -0.23 0.10 0.13 -0.04 2.98 2.94 1a77A1 TYR 239 HD2 -0.11 -0.05 -0.06 -0.04 7.15 6.89 1a77A1 TYR 239 HE2 0.00 0.02 -0.03 -0.04 6.85 6.79 1a77A1 GLU 240 H -0.12 0.42 -0.37 -0.55 8.60 7.98 1a77A1 GLU 240 HA -0.17 0.04 0.44 -0.75 4.29 3.85 1a77A1 GLU 240 HB2 -0.05 0.07 0.15 -0.04 2.09 2.22 1a77A1 GLU 240 HB3 -0.13 0.21 0.24 -0.04 1.99 2.27 1a77A1 GLU 240 HG2 -0.09 -0.02 -0.15 -0.04 2.34 2.03 1a77A1 GLU 240 HG3 -0.06 -0.02 0.02 -0.04 2.34 2.24 1a77A1 LEU 241 H -0.27 0.56 -0.09 -0.55 8.37 8.03 1a77A1 LEU 241 HA -0.13 0.02 0.33 -0.75 4.35 3.82 1a77A1 LEU 241 HB2 -0.45 0.14 0.15 -0.04 1.64 1.44 1a77A1 LEU 241 HB3 -0.10 -0.14 -0.07 -0.04 1.64 1.29 1a77A1 LEU 241 HG -0.28 0.21 0.08 -0.04 1.64 1.60 1a77A1 LEU 241 HD13 -0.46 -0.02 -0.06 -0.04 0.93 0.35 1a77A1 LEU 241 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.70 1a77A1 VAL 242 H -0.21 0.58 -0.23 -0.55 8.24 7.84 1a77A1 VAL 242 HA -0.04 -0.17 0.48 -0.75 4.13 3.65 1a77A1 VAL 242 HB -0.20 0.13 0.17 -0.04 2.12 2.18 1a77A1 VAL 242 HG13 -0.12 0.00 -0.17 -0.04 0.97 0.63 1a77A1 VAL 242 HG23 0.03 -0.01 -0.00 -0.04 0.95 0.93 1a77A1 ARG 243 H -0.36 0.69 0.00 -0.55 8.46 8.24 1a77A1 ARG 243 HA -0.19 0.04 0.45 -0.75 4.34 3.89 1a77A1 ARG 243 HB2 -0.30 0.07 0.16 -0.04 1.90 1.79 1a77A1 ARG 243 HB3 -0.21 -0.04 0.10 -0.04 1.80 1.61 1a77A1 ARG 243 HG2 -1.13 0.20 0.15 -0.04 1.67 0.85 1a77A1 ARG 243 HG3 -0.72 -0.04 0.04 -0.04 1.67 0.91 1a77A1 ARG 243 HD2 -0.23 -0.05 0.11 -0.04 3.22 3.00 1a77A1 ARG 243 HD3 -0.44 -0.07 -0.00 -0.04 3.22 2.66 1a77A1 SER 244 H -0.13 0.33 -0.42 -0.55 8.46 7.69 1a77A1 SER 244 HA -0.07 0.11 0.58 -0.75 4.49 4.35 1a77A1 SER 244 HB2 -0.08 0.02 0.10 -0.04 3.95 3.95 1a77A1 SER 244 HB3 -0.05 -0.07 0.06 -0.04 3.93 3.83 1a77A1 GLY 245 H -0.07 0.42 -0.38 -0.55 8.43 7.86 1a77A1 GLY 245 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.84 1a77A1 GLY 245 HA3 -0.03 0.11 0.50 -0.51 4.01 4.08 1a77A1 VAL 246 H -0.03 0.43 -0.01 -0.55 8.24 8.09 1a77A1 VAL 246 HA -0.00 0.20 0.91 -0.75 4.13 4.49 1a77A1 VAL 246 HB -0.01 -0.06 0.13 -0.04 2.12 2.14 1a77A1 VAL 246 HG13 -0.02 0.06 -0.18 -0.04 0.97 0.78 1a77A1 VAL 246 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 1a77A1 ALA 247 H 0.02 0.21 -0.02 -0.55 8.40 8.07 1a77A1 ALA 247 HA 0.22 0.11 0.39 -0.75 4.34 4.30 1a77A1 ALA 247 HB3 0.16 0.02 -0.09 -0.04 1.41 1.46 1a77A1 LYS 248 H 0.04 0.17 -0.12 -0.55 8.42 7.96 1a77A1 LYS 248 HA 0.02 0.07 0.36 -0.75 4.32 4.02 1a77A1 LYS 248 HB2 0.05 0.05 -0.01 -0.04 1.87 1.93 1a77A1 LYS 248 HB3 0.14 0.04 -0.02 -0.04 1.79 1.91 1a77A1 LYS 248 HG2 0.16 0.03 -0.03 -0.04 1.46 1.57 1a77A1 LYS 248 HG3 0.08 -0.09 -0.00 -0.04 1.46 1.40 1a77A1 LYS 248 HD2 0.04 0.05 -0.02 -0.04 1.69 1.72 1a77A1 LYS 248 HD3 0.05 0.03 -0.03 -0.04 1.68 1.68 1a77A1 LYS 248 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1a77A1 LYS 248 HE3 0.02 0.03 -0.04 -0.04 2.99 2.97 1a77A1 ASP 249 H 0.01 0.14 -0.43 -0.55 8.40 7.57 1a77A1 ASP 249 HA -0.00 0.08 0.46 -0.75 4.63 4.41 1a77A1 ASP 249 HB2 -0.00 0.09 0.08 -0.04 2.71 2.84 1a77A1 ASP 249 HB3 -0.01 0.04 -0.04 -0.04 2.70 2.65 1a77A1 VAL 250 H -0.01 0.38 -0.11 -0.55 8.24 7.95 1a77A1 VAL 250 HA -0.02 0.04 0.39 -0.75 4.13 3.79 1a77A1 VAL 250 HB 0.16 0.08 0.19 -0.04 2.12 2.50 1a77A1 VAL 250 HG13 0.16 -0.01 -0.12 -0.04 0.97 0.96 1a77A1 VAL 250 HG23 0.05 0.08 0.07 -0.04 0.95 1.10 1a77A1 LEU 251 H -0.28 0.69 -0.08 -0.55 8.37 8.15 1a77A1 LEU 251 HA -0.52 0.03 0.37 -0.75 4.35 3.47 1a77A1 LEU 251 HB2 -0.80 0.08 0.08 -0.04 1.64 0.96 1a77A1 LEU 251 HB3 -2.13 -0.03 -0.10 -0.04 1.64 -0.66 1a77A1 LEU 251 HG -0.76 -0.02 -0.06 -0.04 1.64 0.76 1a77A1 LEU 251 HD13 -1.30 0.00 -0.10 -0.04 0.93 -0.51 1a77A1 LEU 251 HD23 -0.45 0.02 -0.10 -0.04 0.89 0.31 1a77A1 LYS 252 H -0.24 0.41 -0.34 -0.55 8.42 7.70 1a77A1 LYS 252 HA 0.01 -0.04 0.42 -0.75 4.32 3.97 1a77A1 LYS 252 HB2 0.10 0.02 0.14 -0.04 1.87 2.09 1a77A1 LYS 252 HB3 -0.01 0.12 0.12 -0.04 1.79 1.98 1a77A1 LYS 252 HG2 0.03 -0.01 0.07 -0.04 1.46 1.52 1a77A1 LYS 252 HG3 0.08 -0.09 0.04 -0.04 1.46 1.46 1a77A1 LYS 252 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.62 1a77A1 LYS 252 HD3 0.00 0.07 -0.09 -0.04 1.68 1.62 1a77A1 LYS 252 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1a77A1 LYS 252 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1a77A1 LYS 253 H -0.10 0.33 -0.33 -0.55 8.42 7.76 1a77A1 LYS 253 HA -0.05 0.03 0.52 -0.75 4.32 4.07 1a77A1 LYS 253 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.81 1a77A1 LYS 253 HB3 -0.05 0.11 0.19 -0.04 1.79 2.00 1a77A1 LYS 253 HG2 -0.04 0.05 -0.47 -0.04 1.46 0.97 1a77A1 LYS 253 HG3 -0.03 -0.06 -0.03 -0.04 1.46 1.31 1a77A1 LYS 253 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1a77A1 LYS 253 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1a77A1 LYS 253 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.89 1a77A1 LYS 253 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1a77A1 GLU 254 H -0.13 0.61 0.07 -0.55 8.60 8.60 1a77A1 GLU 254 HA -0.07 0.10 0.60 -0.75 4.29 4.17 1a77A1 GLU 254 HB2 -0.14 0.01 0.02 -0.04 2.09 1.94 1a77A1 GLU 254 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.86 1a77A1 GLU 254 HG2 -0.04 0.05 0.04 -0.04 2.34 2.35 1a77A1 GLU 254 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 1a77A1 VAL 255 H -0.18 0.59 -0.12 -0.55 8.24 7.99 1a77A1 VAL 255 HA -0.09 0.19 1.00 -0.75 4.13 4.48 1a77A1 VAL 255 HB -0.18 0.02 0.11 -0.04 2.12 2.02 1a77A1 VAL 255 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.69 1a77A1 VAL 255 HG23 -0.18 -0.01 -0.20 -0.04 0.95 0.53 1a77A1 GLU 256 H -0.17 0.19 0.10 -0.55 8.60 8.18 1a77A1 GLU 256 HA -0.22 0.07 0.53 -0.75 4.29 3.92 1a77A1 GLU 256 HB2 -0.33 0.08 0.11 -0.04 2.09 1.91 1a77A1 GLU 256 HB3 -0.95 0.02 0.06 -0.04 1.99 1.07 1a77A1 GLU 256 HG2 -0.82 -0.08 0.03 -0.04 2.34 1.43 1a77A1 GLU 256 HG3 -0.28 0.03 0.08 -0.04 2.34 2.13 1a77A1 TYR 257 H -0.09 0.15 0.21 -0.55 8.29 8.00 1a77A1 TYR 257 HA 0.02 -0.03 0.36 -0.75 4.56 4.15 1a77A1 TYR 257 HB2 0.03 0.14 0.22 -0.04 3.06 3.40 1a77A1 TYR 257 HB3 0.01 -0.10 0.15 -0.04 2.98 3.00 1a77A1 TYR 257 HD2 0.03 0.06 -0.03 -0.04 7.15 7.16 1a77A1 TYR 257 HE2 0.02 0.03 -0.02 -0.04 6.85 6.84 1a77A1 TYR 258 H 0.15 0.38 -0.22 -0.55 8.29 8.05 1a77A1 TYR 258 HA 0.01 0.09 0.26 -0.75 4.56 4.16 1a77A1 TYR 258 HB2 -0.06 0.39 0.05 -0.04 3.06 3.40 1a77A1 TYR 258 HB3 -0.03 -0.10 0.10 -0.04 2.98 2.91 1a77A1 TYR 258 HD2 -0.04 0.00 -0.07 -0.04 7.15 7.00 1a77A1 TYR 258 HE2 -0.06 0.02 -0.06 -0.04 6.85 6.71 1a77A1 ASP 259 H 0.01 0.13 -0.13 -0.55 8.40 7.87 1a77A1 ASP 259 HA -0.33 0.08 0.35 -0.75 4.63 3.98 1a77A1 ASP 259 HB2 -0.03 -0.03 0.04 -0.04 2.71 2.65 1a77A1 ASP 259 HB3 -0.08 0.05 -0.02 -0.04 2.70 2.61 1a77A1 GLU 260 H 0.03 0.06 -0.45 -0.55 8.60 7.69 1a77A1 GLU 260 HA -0.05 0.07 0.45 -0.75 4.29 4.01 1a77A1 GLU 260 HB2 0.07 0.20 0.15 -0.04 2.09 2.48 1a77A1 GLU 260 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.91 1a77A1 GLU 260 HG2 0.04 0.01 0.02 -0.04 2.34 2.38 1a77A1 GLU 260 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.29 1a77A1 ILE 261 H 0.04 0.65 -0.05 -0.55 8.25 8.34 1a77A1 ILE 261 HA -0.14 0.03 0.43 -0.75 4.18 3.75 1a77A1 ILE 261 HB 0.15 0.11 0.09 -0.04 1.89 2.19 1a77A1 ILE 261 HG12 0.10 -0.06 -0.02 -0.04 1.49 1.47 1a77A1 ILE 261 HG13 0.17 0.24 -0.04 -0.04 1.21 1.55 1a77A1 ILE 261 HG23 0.27 -0.04 -0.14 -0.04 0.93 0.98 1a77A1 ILE 261 HD13 0.22 -0.00 -0.19 -0.04 0.88 0.86 1a77A1 LYS 262 H -0.06 0.53 -0.17 -0.55 8.42 8.16 1a77A1 LYS 262 HA 0.10 0.01 0.39 -0.75 4.32 4.07 1a77A1 LYS 262 HB2 -0.22 0.09 0.13 -0.04 1.87 1.83 1a77A1 LYS 262 HB3 -0.11 -0.03 -0.06 -0.04 1.79 1.55 1a77A1 LYS 262 HG2 -0.07 -0.04 -0.03 -0.04 1.46 1.28 1a77A1 LYS 262 HG3 -0.30 0.09 -0.03 -0.04 1.46 1.18 1a77A1 LYS 262 HD2 -0.21 -0.02 -0.05 -0.04 1.69 1.37 1a77A1 LYS 262 HD3 -0.42 -0.04 -0.09 -0.04 1.68 1.09 1a77A1 LYS 262 HE2 -1.36 -0.01 -0.30 -0.04 2.99 1.27 1a77A1 LYS 262 HE3 -0.40 0.05 -0.02 -0.04 2.99 2.57 1a77A1 ARG 263 H -0.08 0.42 -0.25 -0.55 8.46 8.00 1a77A1 ARG 263 HA -0.04 -0.02 0.43 -0.75 4.34 3.95 1a77A1 ARG 263 HB2 -0.06 0.07 0.16 -0.04 1.90 2.02 1a77A1 ARG 263 HB3 -0.08 0.15 0.09 -0.04 1.80 1.92 1a77A1 ARG 263 HG2 -0.05 0.09 0.06 -0.04 1.67 1.73 1a77A1 ARG 263 HG3 -0.04 -0.07 0.13 -0.04 1.67 1.65 1a77A1 ARG 263 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.14 1a77A1 ARG 263 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 1a77A1 ILE 264 H -0.17 0.31 -0.38 -0.55 8.25 7.46 1a77A1 ILE 264 HA -0.20 0.09 0.35 -0.75 4.18 3.67 1a77A1 ILE 264 HB -0.56 0.23 0.19 -0.04 1.89 1.71 1a77A1 ILE 264 HG12 -0.43 -0.10 0.06 -0.04 1.49 0.98 1a77A1 ILE 264 HG13 -0.28 0.12 0.09 -0.04 1.21 1.09 1a77A1 ILE 264 HG23 -1.01 -0.05 -0.15 -0.04 0.93 -0.32 1a77A1 ILE 264 HD13 -0.68 -0.02 -0.01 -0.04 0.88 0.13 1a77A1 PHE 265 H -0.11 0.29 -0.24 -0.55 8.34 7.73 1a77A1 PHE 265 HA -0.39 -0.00 0.45 -0.75 4.62 3.93 1a77A1 PHE 265 HB2 -0.16 0.07 0.09 -0.04 3.15 3.11 1a77A1 PHE 265 HB3 -0.30 0.22 -0.07 -0.04 3.06 2.87 1a77A1 PHE 265 HD2 -0.80 0.09 -0.10 -0.04 7.28 6.44 1a77A1 PHE 265 HE2 -0.01 -0.06 -0.07 -0.04 7.38 7.19 1a77A1 PHE 265 HZ 0.18 -0.16 -0.03 -0.04 7.32 7.27 1a77A1 LYS 266 H 0.05 0.35 -0.09 -0.55 8.42 8.18 1a77A1 LYS 266 HA 0.08 0.11 0.55 -0.75 4.32 4.30 1a77A1 LYS 266 HB2 0.01 -0.00 0.09 -0.04 1.87 1.92 1a77A1 LYS 266 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.69 1a77A1 LYS 266 HG2 0.02 0.08 -0.01 -0.04 1.46 1.50 1a77A1 LYS 266 HG3 0.01 -0.09 -0.03 -0.04 1.46 1.30 1a77A1 LYS 266 HD2 0.06 0.14 -0.18 -0.04 1.69 1.68 1a77A1 LYS 266 HD3 0.03 -0.07 -0.10 -0.04 1.68 1.49 1a77A1 LYS 266 HE2 0.04 0.07 0.00 -0.04 2.99 3.06 1a77A1 LYS 266 HE3 0.03 -0.05 -0.07 -0.04 2.99 2.86 1a77A1 GLU 267 H 0.01 0.65 -0.09 -0.55 8.60 8.62 1a77A1 GLU 267 HA 0.02 0.21 0.89 -0.75 4.29 4.66 1a77A1 GLU 267 HB2 -0.02 0.01 0.22 -0.04 2.09 2.25 1a77A1 GLU 267 HB3 -0.01 -0.07 0.13 -0.04 1.99 2.00 1a77A1 GLU 267 HG2 0.00 0.06 -0.12 -0.04 2.34 2.24 1a77A1 GLU 267 HG3 -0.00 -0.11 -0.26 -0.04 2.34 1.93 1a77A1 PRO 268 HA -0.02 0.07 0.49 -0.51 4.44 4.47 1a77A1 PRO 268 HB2 -0.02 -0.07 -0.06 -0.04 2.28 2.09 1a77A1 PRO 268 HB3 0.13 0.17 0.11 -0.04 2.02 2.39 1a77A1 PRO 268 HG2 0.01 -0.04 -0.15 -0.04 2.03 1.81 1a77A1 PRO 268 HG3 0.22 0.03 -0.01 -0.04 2.03 2.23 1a77A1 PRO 268 HD2 0.08 0.16 -0.16 -0.04 3.68 3.71 1a77A1 PRO 268 HD3 0.15 0.23 -0.54 -0.04 3.65 3.45 1a77A1 LYS 269 H -0.04 0.05 0.04 -0.55 8.42 7.91 1a77A1 LYS 269 HA -0.07 0.14 0.60 -0.75 4.32 4.24 1a77A1 LYS 269 HB2 -0.04 -0.74 0.30 -0.04 1.87 1.35 1a77A1 LYS 269 HB3 -0.03 0.03 0.15 -0.04 1.79 1.89 1a77A1 LYS 269 HG2 -0.03 0.08 -0.19 -0.04 1.46 1.28 1a77A1 LYS 269 HG3 -0.04 0.07 0.10 -0.04 1.46 1.55 1a77A1 LYS 269 HD2 -0.02 0.05 0.12 -0.04 1.69 1.79 1a77A1 LYS 269 HD3 -0.01 0.06 -0.10 -0.04 1.68 1.59 1a77A1 LYS 269 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1a77A1 LYS 269 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1a77A1 VAL 270 H -0.14 0.24 0.20 -0.55 8.24 7.99 1a77A1 VAL 270 HA -0.12 0.10 0.82 -0.75 4.13 4.17 1a77A1 VAL 270 HB -0.46 0.07 -0.23 -0.04 2.12 1.47 1a77A1 VAL 270 HG13 -0.73 0.02 -0.13 -0.04 0.97 0.09 1a77A1 VAL 270 HG23 -0.84 0.01 0.06 -0.04 0.95 0.15 1a77A1 THR 271 H 0.03 0.26 0.16 -0.55 8.28 8.18 1a77A1 THR 271 HA 0.01 0.19 0.87 -0.75 4.39 4.71 1a77A1 THR 271 HB 0.05 0.06 -0.09 -0.04 4.32 4.29 1a77A1 THR 271 HG23 0.19 0.03 -0.12 -0.04 1.22 1.28 1a77A1 ASP 272 H 0.03 0.13 0.15 -0.55 8.40 8.17 1a77A1 ASP 272 HA -0.01 0.24 0.81 -0.75 4.63 4.92 1a77A1 ASP 272 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.68 1a77A1 ASP 272 HB3 -0.09 0.05 0.13 -0.04 2.70 2.74 1a77A1 ASN 273 H 0.02 -0.03 -0.03 -0.55 8.53 7.94 1a77A1 ASN 273 HA -0.12 0.16 0.68 -0.75 4.76 4.74 1a77A1 ASN 273 HB2 -0.00 -0.06 0.12 -0.04 2.88 2.90 1a77A1 ASN 273 HB3 0.04 0.01 0.21 -0.04 2.79 3.00 1a77A1 ASN 273 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1a77A1 ASN 273 HD22 0.01 -0.02 0.03 -0.04 7.74 7.71 1a77A1 TYR 274 H -0.30 0.53 0.25 -0.55 8.29 8.23 1a77A1 TYR 274 HA 0.01 0.06 0.40 -0.75 4.56 4.27 1a77A1 TYR 274 HB2 0.04 0.05 -0.07 -0.04 3.06 3.04 1a77A1 TYR 274 HB3 0.05 0.09 -0.12 -0.04 2.98 2.96 1a77A1 TYR 274 HD2 0.06 -0.02 -0.63 -0.04 7.15 6.51 1a77A1 TYR 274 HE2 0.09 0.10 -0.09 -0.04 6.85 6.91 1a77A1 SER 275 H 0.17 0.29 0.15 -0.55 8.46 8.52 1a77A1 SER 275 HA 0.12 0.18 0.90 -0.75 4.49 4.92 1a77A1 SER 275 HB2 0.03 0.01 -0.05 -0.04 3.95 3.90 1a77A1 SER 275 HB3 0.04 0.07 0.07 -0.04 3.93 4.07 1a77A1 LEU 276 H 0.10 0.16 0.14 -0.55 8.37 8.22 1a77A1 LEU 276 HA 0.07 0.18 0.68 -0.75 4.35 4.53 1a77A1 LEU 276 HB2 0.07 -0.02 0.05 -0.04 1.64 1.70 1a77A1 LEU 276 HB3 0.05 0.07 0.09 -0.04 1.64 1.80 1a77A1 LEU 276 HG 0.06 -0.02 -0.16 -0.04 1.64 1.48 1a77A1 LEU 276 HD13 0.25 -0.04 -0.12 -0.04 0.93 0.97 1a77A1 LEU 276 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1a77A1 SER 277 H 0.05 -0.12 -0.13 -0.55 8.46 7.70 1a77A1 SER 277 HA 0.02 0.06 0.45 -0.75 4.49 4.27 1a77A1 SER 277 HB2 0.02 -0.10 0.07 -0.04 3.95 3.89 1a77A1 SER 277 HB3 0.01 0.15 -0.04 -0.04 3.93 4.01 1a77A1 LEU 278 H 0.01 0.08 0.20 -0.55 8.37 8.11 1a77A1 LEU 278 HA 0.02 0.29 0.83 -0.75 4.35 4.74 1a77A1 LEU 278 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 1a77A1 LEU 278 HB3 -0.01 0.04 0.03 -0.04 1.64 1.67 1a77A1 LEU 278 HG 0.03 0.05 0.00 -0.04 1.64 1.68 1a77A1 LEU 278 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 1a77A1 LEU 278 HD23 0.05 0.03 0.07 -0.04 0.89 0.99 1a77A1 LYS 279 H -0.01 0.73 0.35 -0.55 8.42 8.94 1a77A1 LYS 279 HA -0.03 0.10 0.89 -0.75 4.32 4.53 1a77A1 LYS 279 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 1a77A1 LYS 279 HB3 -0.02 0.02 0.01 -0.04 1.79 1.76 1a77A1 LYS 279 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.35 1a77A1 LYS 279 HG3 -0.01 0.05 -0.27 -0.04 1.46 1.18 1a77A1 LYS 279 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.59 1a77A1 LYS 279 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1a77A1 LYS 279 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1a77A1 LYS 279 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1a77A1 LEU 280 H -0.06 0.05 0.11 -0.55 8.37 7.92 1a77A1 LEU 280 HA -0.20 0.10 0.42 -0.75 4.35 3.92 1a77A1 LEU 280 HB2 -0.06 -0.07 0.12 -0.04 1.64 1.59 1a77A1 LEU 280 HB3 -0.13 0.02 0.01 -0.04 1.64 1.50 1a77A1 LEU 280 HG -0.17 0.01 0.03 -0.04 1.64 1.47 1a77A1 LEU 280 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.80 1a77A1 LEU 280 HD23 -0.81 0.00 0.03 -0.04 0.89 0.07 1a77A1 PRO 281 HA 0.02 0.25 0.42 -0.51 4.44 4.62 1a77A1 PRO 281 HB2 0.09 -0.14 -0.08 -0.04 2.28 2.12 1a77A1 PRO 281 HB3 0.05 0.25 0.10 -0.04 2.02 2.38 1a77A1 PRO 281 HG2 0.26 -0.09 0.12 -0.04 2.03 2.27 1a77A1 PRO 281 HG3 0.09 0.02 -0.11 -0.04 2.03 1.98 1a77A1 PRO 281 HD2 -0.18 -0.02 0.26 -0.04 3.68 3.69 1a77A1 PRO 281 HD3 -0.08 0.26 0.21 -0.04 3.65 3.99 1a77A1 ASP 282 H 0.00 0.87 0.30 -0.55 8.40 9.02 1a77A1 ASP 282 HA 0.04 0.07 0.63 -0.75 4.63 4.62 1a77A1 ASP 282 HB2 -0.01 0.14 0.16 -0.04 2.71 2.96 1a77A1 ASP 282 HB3 -0.05 0.04 0.31 -0.04 2.70 2.96 1a77A1 LYS 283 H 0.05 0.42 0.13 -0.55 8.42 8.47 1a77A1 LYS 283 HA 0.03 0.08 0.30 -0.75 4.32 3.97 1a77A1 LYS 283 HB2 -0.01 -0.06 0.11 -0.04 1.87 1.87 1a77A1 LYS 283 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 1a77A1 LYS 283 HG2 0.07 0.06 -0.02 -0.04 1.46 1.54 1a77A1 LYS 283 HG3 0.02 0.14 0.11 -0.04 1.46 1.68 1a77A1 LYS 283 HD2 -0.14 -0.02 0.00 -0.04 1.69 1.49 1a77A1 LYS 283 HD3 -0.05 -0.06 -0.07 -0.04 1.68 1.45 1a77A1 LYS 283 HE2 -0.01 0.11 -0.22 -0.04 2.99 2.83 1a77A1 LYS 283 HE3 -0.27 0.06 0.04 -0.04 2.99 2.78 1a77A1 GLU 284 H 0.01 0.16 -0.10 -0.55 8.60 8.12 1a77A1 GLU 284 HA 0.02 0.07 0.41 -0.75 4.29 4.04 1a77A1 GLU 284 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 1a77A1 GLU 284 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 1a77A1 GLU 284 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1a77A1 GLU 284 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1a77A1 GLY 285 H -0.01 0.16 -0.22 -0.55 8.43 7.82 1a77A1 GLY 285 HA2 0.01 0.06 0.52 -0.51 4.01 4.09 1a77A1 GLY 285 HA3 -0.03 0.11 0.29 -0.51 4.01 3.87 1a77A1 ILE 286 H -0.06 0.53 -0.19 -0.55 8.25 7.98 1a77A1 ILE 286 HA -0.15 0.05 0.42 -0.75 4.18 3.75 1a77A1 ILE 286 HB -0.06 0.12 0.11 -0.04 1.89 2.01 1a77A1 ILE 286 HG12 -0.12 -0.03 -0.09 -0.04 1.49 1.21 1a77A1 ILE 286 HG13 -0.09 0.09 -0.07 -0.04 1.21 1.09 1a77A1 ILE 286 HG23 -0.29 -0.02 -0.18 -0.04 0.93 0.40 1a77A1 ILE 286 HD13 0.07 0.01 -0.26 -0.04 0.88 0.66 1a77A1 ILE 287 H -0.05 0.56 -0.09 -0.55 8.25 8.12 1a77A1 ILE 287 HA -0.10 -0.03 0.37 -0.75 4.18 3.66 1a77A1 ILE 287 HB 0.02 0.14 0.15 -0.04 1.89 2.16 1a77A1 ILE 287 HG12 -0.09 -0.07 -0.01 -0.04 1.49 1.29 1a77A1 ILE 287 HG13 -0.09 -0.00 -0.06 -0.04 1.21 1.02 1a77A1 ILE 287 HG23 0.15 -0.01 -0.17 -0.04 0.93 0.86 1a77A1 ILE 287 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.78 1a77A1 LYS 288 H 0.00 0.47 -0.28 -0.55 8.42 8.05 1a77A1 LYS 288 HA 0.01 -0.03 0.43 -0.75 4.32 3.99 1a77A1 LYS 288 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1a77A1 LYS 288 HB3 0.04 0.10 0.20 -0.04 1.79 2.09 1a77A1 LYS 288 HG2 0.07 0.02 -0.25 -0.04 1.46 1.26 1a77A1 LYS 288 HG3 0.03 -0.05 -0.00 -0.04 1.46 1.39 1a77A1 LYS 288 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.67 1a77A1 LYS 288 HD3 0.05 0.01 -0.01 -0.04 1.68 1.70 1a77A1 LYS 288 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 1a77A1 LYS 288 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1a77A1 PHE 289 H 0.09 0.59 -0.12 -0.55 8.34 8.35 1a77A1 PHE 289 HA -0.08 0.01 0.40 -0.75 4.62 4.19 1a77A1 PHE 289 HB2 -0.06 0.02 0.11 -0.04 3.15 3.18 1a77A1 PHE 289 HB3 -0.25 0.06 0.17 -0.04 3.06 3.00 1a77A1 PHE 289 HD2 -0.22 -0.00 -0.05 -0.04 7.28 6.97 1a77A1 PHE 289 HE2 -0.45 -0.03 -0.04 -0.04 7.38 6.81 1a77A1 PHE 289 HZ -1.12 -0.05 -0.05 -0.04 7.32 6.07 1a77A1 LEU 290 H -0.20 0.76 -0.03 -0.55 8.37 8.36 1a77A1 LEU 290 HA -0.78 0.07 0.39 -0.75 4.35 3.26 1a77A1 LEU 290 HB2 -0.47 0.29 0.10 -0.04 1.64 1.52 1a77A1 LEU 290 HB3 -0.53 -0.07 -0.15 -0.04 1.64 0.85 1a77A1 LEU 290 HG -1.89 -0.04 -0.08 -0.04 1.64 -0.42 1a77A1 LEU 290 HD13 -0.72 0.00 -0.09 -0.04 0.93 0.08 1a77A1 LEU 290 HD23 -1.16 0.01 -0.06 -0.04 0.89 -0.36 1a77A1 VAL 291 H -0.12 0.40 0.01 -0.55 8.24 7.98 1a77A1 VAL 291 HA 0.08 0.09 0.56 -0.75 4.13 4.10 1a77A1 VAL 291 HB 0.08 0.17 0.19 -0.04 2.12 2.51 1a77A1 VAL 291 HG13 0.16 0.02 -0.08 -0.04 0.97 1.03 1a77A1 VAL 291 HG23 0.07 -0.03 -0.16 -0.04 0.95 0.79 1a77A1 ASP 292 H -0.01 0.42 0.15 -0.55 8.40 8.42 1a77A1 ASP 292 HA -0.00 -0.00 0.39 -0.75 4.63 4.27 1a77A1 ASP 292 HB2 -0.01 0.36 0.40 -0.04 2.71 3.42 1a77A1 ASP 292 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.65 1a77A1 GLU 293 H -0.10 0.66 0.07 -0.55 8.60 8.68 1a77A1 GLU 293 HA -0.06 0.11 0.73 -0.75 4.29 4.32 1a77A1 GLU 293 HB2 -0.20 0.14 0.17 -0.04 2.09 2.16 1a77A1 GLU 293 HB3 -0.10 -0.07 0.11 -0.04 1.99 1.89 1a77A1 GLU 293 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1a77A1 GLU 293 HG3 -0.02 -0.04 -0.09 -0.04 2.34 2.15 1a77A1 ASN 294 H -0.17 0.14 -0.49 -0.55 8.53 7.47 1a77A1 ASN 294 HA -0.05 0.11 1.04 -0.75 4.76 5.11 1a77A1 ASN 294 HB2 -0.45 0.11 0.16 -0.04 2.88 2.66 1a77A1 ASN 294 HB3 0.07 -0.12 0.14 -0.04 2.79 2.84 1a77A1 ASN 294 HD21 -1.17 -0.09 -0.12 -0.04 7.03 5.61 1a77A1 ASN 294 HD22 -1.62 0.33 -0.15 -0.04 7.74 6.25 1a77A1 ASP 295 H 0.01 0.33 -0.12 -0.55 8.40 8.07 1a77A1 ASP 295 HA 0.06 0.18 0.44 -0.75 4.63 4.55 1a77A1 ASP 295 HB2 0.04 0.11 -0.04 -0.04 2.71 2.77 1a77A1 ASP 295 HB3 0.02 -0.03 0.22 -0.04 2.70 2.87 1a77A1 PHE 296 H 0.29 0.55 -0.04 -0.55 8.34 8.58 1a77A1 PHE 296 HA 0.00 0.08 0.50 -0.75 4.62 4.46 1a77A1 PHE 296 HB2 -0.09 -0.07 -0.50 -0.04 3.15 2.45 1a77A1 PHE 296 HB3 -0.02 -0.05 -0.15 -0.04 3.06 2.80 1a77A1 PHE 296 HD2 -0.03 0.08 -0.17 -0.04 7.28 7.12 1a77A1 PHE 296 HE2 0.07 0.00 -0.07 -0.04 7.38 7.34 1a77A1 PHE 296 HZ 0.09 -0.06 -0.19 -0.04 7.32 7.12 1a77A1 ASN 297 H 0.08 0.13 0.10 -0.55 8.53 8.29 1a77A1 ASN 297 HA 0.10 0.14 0.51 -0.75 4.76 4.75 1a77A1 ASN 297 HB2 0.03 0.14 0.12 -0.04 2.88 3.13 1a77A1 ASN 297 HB3 0.08 -0.04 0.16 -0.04 2.79 2.95 1a77A1 ASN 297 HD21 0.06 0.02 0.03 -0.04 7.03 7.10 1a77A1 ASN 297 HD22 0.05 0.12 0.05 -0.04 7.74 7.92 1a77A1 TYR 298 H 0.20 0.24 0.18 -0.55 8.29 8.37 1a77A1 TYR 298 HA 0.05 0.07 0.30 -0.75 4.56 4.22 1a77A1 TYR 298 HB2 0.02 0.10 0.13 -0.04 3.06 3.27 1a77A1 TYR 298 HB3 0.03 -0.05 0.15 -0.04 2.98 3.07 1a77A1 TYR 298 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.04 1a77A1 TYR 298 HE2 0.01 0.02 -0.05 -0.04 6.85 6.80 1a77A1 ASP 299 H 0.19 0.12 -0.07 -0.55 8.40 8.10 1a77A1 ASP 299 HA 0.03 0.09 0.37 -0.75 4.63 4.36 1a77A1 ASP 299 HB2 0.09 -0.06 0.09 -0.04 2.71 2.79 1a77A1 ASP 299 HB3 0.07 0.08 -0.06 -0.04 2.70 2.76 1a77A1 ARG 300 H 0.10 0.07 -0.20 -0.55 8.46 7.88 1a77A1 ARG 300 HA 0.19 0.08 0.39 -0.75 4.34 4.25 1a77A1 ARG 300 HB2 0.11 -0.02 0.08 -0.04 1.90 2.03 1a77A1 ARG 300 HB3 0.19 0.04 0.06 -0.04 1.80 2.06 1a77A1 ARG 300 HG2 0.37 0.02 -0.15 -0.04 1.67 1.87 1a77A1 ARG 300 HG3 0.32 0.01 0.03 -0.04 1.67 1.99 1a77A1 ARG 300 HD2 -0.04 -0.02 -0.00 -0.04 3.22 3.12 1a77A1 ARG 300 HD3 -0.14 0.05 -0.02 -0.04 3.22 3.07 1a77A1 VAL 301 H 0.11 0.56 -0.18 -0.55 8.24 8.18 1a77A1 VAL 301 HA 0.27 0.04 0.38 -0.75 4.13 4.07 1a77A1 VAL 301 HB -0.07 0.07 0.04 -0.04 2.12 2.11 1a77A1 VAL 301 HG13 -0.26 -0.02 -0.17 -0.04 0.97 0.48 1a77A1 VAL 301 HG23 0.12 0.05 -0.15 -0.04 0.95 0.93 1a77A1 LYS 302 H -0.23 0.83 -0.02 -0.55 8.42 8.45 1a77A1 LYS 302 HA -0.15 -0.03 0.38 -0.75 4.32 3.77 1a77A1 LYS 302 HB2 -0.80 -0.05 0.08 -0.04 1.87 1.06 1a77A1 LYS 302 HB3 -0.34 0.12 0.19 -0.04 1.79 1.72 1a77A1 LYS 302 HG2 -0.07 -0.02 -0.05 -0.04 1.46 1.28 1a77A1 LYS 302 HG3 -0.07 0.02 -0.42 -0.04 1.46 0.96 1a77A1 LYS 302 HD2 -0.13 -0.02 -0.00 -0.04 1.69 1.49 1a77A1 LYS 302 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1a77A1 LYS 302 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.87 1a77A1 LYS 302 HE3 -0.05 -0.04 0.04 -0.04 2.99 2.90 1a77A1 LYS 303 H 0.01 0.61 -0.06 -0.55 8.42 8.43 1a77A1 LYS 303 HA -0.01 0.01 0.43 -0.75 4.32 3.99 1a77A1 LYS 303 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.88 1a77A1 LYS 303 HB3 0.05 0.11 0.17 -0.04 1.79 2.08 1a77A1 LYS 303 HG2 -0.18 0.03 -0.11 -0.04 1.46 1.16 1a77A1 LYS 303 HG3 -0.15 -0.04 -0.22 -0.04 1.46 1.00 1a77A1 LYS 303 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 1a77A1 LYS 303 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1a77A1 LYS 303 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 1a77A1 LYS 303 HE3 -0.07 0.00 -0.03 -0.04 2.99 2.85 1a77A1 HIS 304 H 0.26 0.43 -0.34 -0.55 8.41 8.21 1a77A1 HIS 304 HA 0.05 0.06 0.58 -0.75 4.63 4.57 1a77A1 HIS 304 HB2 0.34 0.10 0.20 -0.04 3.26 3.86 1a77A1 HIS 304 HB3 -0.11 -0.03 -0.00 -0.04 3.20 3.01 1a77A1 HIS 304 HD2 -0.05 0.01 0.01 -0.04 6.97 6.89 1a77A1 HIS 304 HE1 0.12 -0.04 -0.02 -0.04 7.75 7.77 1a77A1 VAL 305 H 0.20 0.60 0.04 -0.55 8.24 8.54 1a77A1 VAL 305 HA 0.18 0.07 0.46 -0.75 4.13 4.09 1a77A1 VAL 305 HB 0.09 -0.05 0.05 -0.04 2.12 2.18 1a77A1 VAL 305 HG13 0.15 0.05 -0.00 -0.04 0.97 1.13 1a77A1 VAL 305 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 1a77A1 ASP 306 H 0.05 0.41 -0.33 -0.55 8.40 7.99 1a77A1 ASP 306 HA 0.02 0.01 0.47 -0.75 4.63 4.37 1a77A1 ASP 306 HB2 -0.00 0.16 0.20 -0.04 2.71 3.03 1a77A1 ASP 306 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.64 1a77A1 LYS 307 H 0.01 0.43 -0.11 -0.55 8.42 8.20 1a77A1 LYS 307 HA 0.01 0.01 0.46 -0.75 4.32 4.05 1a77A1 LYS 307 HB2 -0.07 0.01 0.15 -0.04 1.87 1.91 1a77A1 LYS 307 HB3 -0.05 0.09 0.24 -0.04 1.79 2.02 1a77A1 LYS 307 HG2 -0.00 -0.00 -0.20 -0.04 1.46 1.22 1a77A1 LYS 307 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1a77A1 LYS 307 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 1a77A1 LYS 307 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1a77A1 LYS 307 HE2 -0.28 0.04 -0.01 -0.04 2.99 2.70 1a77A1 LYS 307 HE3 -0.25 -0.04 -0.03 -0.04 2.99 2.63 1a77A1 LEU 308 H 0.05 0.64 -0.06 -0.55 8.37 8.45 1a77A1 LEU 308 HA 0.02 0.02 0.38 -0.75 4.35 4.02 1a77A1 LEU 308 HB2 -0.01 -0.00 0.14 -0.04 1.64 1.73 1a77A1 LEU 308 HB3 0.08 -0.01 0.22 -0.04 1.64 1.90 1a77A1 LEU 308 HG 0.05 0.04 -0.17 -0.04 1.64 1.52 1a77A1 LEU 308 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1a77A1 LEU 308 HD23 0.07 -0.00 0.06 -0.04 0.89 0.98 1a77A1 TYR 309 H 0.18 0.55 -0.15 -0.55 8.29 8.32 1a77A1 TYR 309 HA 0.01 0.04 0.50 -0.75 4.56 4.36 1a77A1 TYR 309 HB2 0.01 0.08 0.22 -0.04 3.06 3.33 1a77A1 TYR 309 HB3 0.01 0.06 0.20 -0.04 2.98 3.21 1a77A1 TYR 309 HD2 0.01 0.08 -0.07 -0.04 7.15 7.12 1a77A1 TYR 309 HE2 0.00 -0.00 -0.00 -0.04 6.85 6.81 1a77A1 ASN 310 H 0.17 0.47 -0.13 -0.55 8.53 8.50 1a77A1 ASN 310 HA 0.12 -0.03 0.41 -0.75 4.76 4.51 1a77A1 ASN 310 HB2 0.06 0.14 0.21 -0.04 2.88 3.26 1a77A1 ASN 310 HB3 0.05 -0.04 0.04 -0.04 2.79 2.79 1a77A1 ASN 310 HD21 0.04 -0.09 0.01 -0.04 7.03 6.94 1a77A1 ASN 310 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.72 1a77A1 LEU 311 H 0.03 0.59 -0.12 -0.55 8.37 8.32 1a77A1 LEU 311 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 1a77A1 LEU 311 HB2 0.01 0.11 0.17 -0.04 1.64 1.89 1a77A1 LEU 311 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 1a77A1 LEU 311 HG 0.01 0.07 0.05 -0.04 1.64 1.74 1a77A1 LEU 311 HD13 0.02 -0.04 -0.17 -0.04 0.93 0.69 1a77A1 LEU 311 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1a77A1 ILE 312 H -0.04 0.62 -0.04 -0.55 8.25 8.24 1a77A1 ILE 312 HA -0.04 0.03 0.40 -0.75 4.18 3.82 1a77A1 ILE 312 HB -0.13 0.07 0.16 -0.04 1.89 1.95 1a77A1 ILE 312 HG12 -0.02 -0.05 -0.01 -0.04 1.49 1.38 1a77A1 ILE 312 HG13 -0.02 -0.05 0.05 -0.04 1.21 1.15 1a77A1 ILE 312 HG23 -0.10 0.01 -0.41 -0.04 0.93 0.39 1a77A1 ILE 312 HD13 -0.01 0.05 0.03 -0.04 0.88 0.90 1a77A1 ALA 313 H -0.15 0.68 -0.08 -0.55 8.40 8.31 1a77A1 ALA 313 HA -0.13 0.00 0.38 -0.75 4.34 3.83 1a77A1 ALA 313 HB3 -0.12 -0.00 0.10 -0.04 1.41 1.35 1a77A1 ASN 314 H -0.03 0.64 -0.12 -0.55 8.53 8.48 1a77A1 ASN 314 HA -0.01 -0.03 0.42 -0.75 4.76 4.38 1a77A1 ASN 314 HB2 -0.01 0.17 0.21 -0.04 2.88 3.20 1a77A1 ASN 314 HB3 -0.01 -0.05 0.00 -0.04 2.79 2.69 1a77A1 ASN 314 HD21 0.01 -0.09 -0.00 -0.04 7.03 6.91 1a77A1 ASN 314 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 1a77A1 LYS 315 H -0.03 0.61 -0.10 -0.55 8.42 8.35 1a77A1 LYS 315 HA -0.02 -0.04 0.40 -0.75 4.32 3.91 1a77A1 LYS 315 HB2 -0.02 0.13 0.23 -0.04 1.87 2.17 1a77A1 LYS 315 HB3 -0.02 -0.04 -0.04 -0.04 1.79 1.65 1a77A1 LYS 315 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1a77A1 LYS 315 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 1a77A1 LYS 315 HD2 -0.01 -0.02 -0.12 -0.04 1.69 1.50 1a77A1 LYS 315 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.53 1a77A1 LYS 315 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 1a77A1 LYS 315 HE3 -0.01 0.07 -0.03 -0.04 2.99 2.98 1a77A1 THR 316 H -0.04 0.50 -0.48 -0.55 8.28 7.71 1a77A1 THR 316 HA -0.02 0.08 0.60 -0.75 4.39 4.30 1a77A1 THR 316 HB -0.06 -0.02 0.07 -0.04 4.32 4.26 1a77A1 THR 316 HG23 -0.03 -0.05 0.04 -0.04 1.22 1.14