============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 4 0.900 29.917 37.771 9.604 -99.200 -91.000 PHE 20 1.000 19.360 25.381 14.436 -99.200 -91.000 PHE 22 1.000 21.524 30.107 13.024 -99.200 -91.000 HIS 38 0.900 16.435 28.173 -2.019 -99.200 -91.000 PHE 40 1.000 21.846 27.713 -2.571 -99.200 -91.000 TYR 54 0.840 19.121 24.249 5.799 -99.200 -91.000 HIS 65 0.900 15.412 39.321 15.817 -99.200 -91.000 PHE 66 1.000 18.064 34.781 9.456 -99.200 -91.000 TYR 73 0.840 18.120 14.075 7.551 -99.200 -91.000 PHE 74 1.000 20.069 14.180 16.641 -99.200 -91.000 HIS 78 0.900 17.930 6.310 7.900 -99.200 -91.000 PHE 81 1.000 21.658 6.903 4.346 -99.200 -91.000 TYR 90 0.840 29.121 23.513 10.772 -99.200 -91.000 TYR 99 0.840 28.974 37.397 15.422 -99.200 -91.000 HIS 108 0.900 12.645 27.039 -8.216 -99.200 -91.000 TYR 111 0.840 0.569 34.020 -3.963 -99.200 -91.000 PHE 117 1.000 2.409 30.424 -7.210 -99.200 -91.000 TYR 142 0.840 4.118 28.223 8.085 -99.200 -91.000 HIS 156 0.900 -11.391 35.330 -3.110 -99.200 -91.000 HIS 160 0.900 -8.327 21.420 -2.961 -99.200 -91.000 TYR 163 0.840 3.584 18.125 7.188 -99.200 -91.000 TRP 180 1.040 -2.158 29.216 10.482 -99.200 -91.000 TRP6 180 1.020 -0.700 29.528 8.658 -99.200 -91.000 TYR 184 0.840 -8.438 32.755 8.017 -99.200 -91.000 TRP 191 1.040 -4.856 13.671 3.649 -99.200 -91.000 TRP6 191 1.020 -6.949 12.947 4.480 -99.200 -91.000 TYR 192 0.840 -2.557 17.623 8.743 -99.200 -91.000 TRP 204 1.040 -4.088 9.161 11.207 -99.200 -91.000 TRP6 204 1.020 -3.212 11.149 12.162 -99.200 -91.000 TYR 206 0.840 -6.507 14.575 9.635 -99.200 -91.000 PHE 210 1.000 3.752 4.115 -0.229 -99.200 -91.000 HIS 219 0.900 -7.680 13.659 1.136 -99.200 -91.000 PHE 240 1.000 10.217 5.557 -7.773 -99.200 -91.000 TYR 251 0.840 -2.409 19.188 -11.168 -99.200 -91.000 PHE 257 1.000 5.239 17.540 -9.271 -99.200 -91.000 PHE 260 1.000 8.836 25.423 -3.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cneA1 GLY 11 HA2 -0.01 -0.15 0.18 -0.51 4.01 3.52 1cneA1 GLY 11 HA3 -0.02 -0.04 0.12 -0.51 4.01 3.56 1cneA1 ARG 12 H -0.02 -0.01 0.06 -0.55 8.46 7.94 1cneA1 ARG 12 HA -0.02 0.23 0.44 -0.75 4.34 4.24 1cneA1 ARG 12 HB2 -0.04 -0.04 0.12 -0.04 1.90 1.90 1cneA1 ARG 12 HB3 -0.07 -0.03 -0.02 -0.04 1.80 1.64 1cneA1 ARG 12 HG2 -0.07 -0.00 0.17 -0.04 1.67 1.73 1cneA1 ARG 12 HG3 -0.03 0.11 0.07 -0.04 1.67 1.78 1cneA1 ARG 12 HD2 -0.05 -0.03 0.02 -0.04 3.22 3.12 1cneA1 ARG 12 HD3 -0.13 -0.02 0.01 -0.04 3.22 3.04 1cneA1 ILE 13 H -0.02 0.35 0.25 -0.55 8.25 8.27 1cneA1 ILE 13 HA 0.02 0.10 0.31 -0.75 4.18 3.85 1cneA1 ILE 13 HB 0.04 -0.06 -0.17 -0.04 1.89 1.66 1cneA1 ILE 13 HG12 0.05 -0.06 0.09 -0.04 1.49 1.53 1cneA1 ILE 13 HG13 0.02 0.44 0.13 -0.04 1.21 1.77 1cneA1 ILE 13 HG23 0.15 -0.07 -0.19 -0.04 0.93 0.78 1cneA1 ILE 13 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 1cneA1 HIS 14 H 0.15 0.20 -0.02 -0.55 8.41 8.19 1cneA1 HIS 14 HA 0.08 0.33 1.03 -0.75 4.63 5.32 1cneA1 HIS 14 HB2 0.02 -0.09 0.12 -0.04 3.26 3.27 1cneA1 HIS 14 HB3 0.07 0.06 0.27 -0.04 3.20 3.55 1cneA1 HIS 14 HD2 0.06 0.32 0.17 -0.04 6.97 7.47 1cneA1 HIS 14 HE1 -0.09 -0.04 0.00 -0.04 7.75 7.57 1cneA1 CYS 15 H 0.23 0.07 -0.26 -0.55 8.50 7.99 1cneA1 CYS 15 HA 0.14 0.19 0.50 -0.75 4.58 4.65 1cneA1 CYS 15 HB2 0.28 -0.13 -0.02 -0.04 2.97 3.06 1cneA1 CYS 15 HB3 0.25 0.24 0.14 -0.04 2.97 3.56 1cneA1 ARG 16 H 0.24 0.26 0.20 -0.55 8.46 8.60 1cneA1 ARG 16 HA 0.11 -0.01 0.55 -0.75 4.34 4.24 1cneA1 ARG 16 HB2 -0.24 0.33 -0.15 -0.04 1.90 1.81 1cneA1 ARG 16 HB3 -0.15 -0.07 -0.28 -0.04 1.80 1.25 1cneA1 ARG 16 HG2 -0.28 -0.16 -0.47 -0.04 1.67 0.73 1cneA1 ARG 16 HG3 -0.48 0.01 -1.08 -0.04 1.67 0.08 1cneA1 ARG 16 HD2 -1.57 0.15 -0.07 -0.04 3.22 1.70 1cneA1 ARG 16 HD3 -0.72 -0.01 -0.12 -0.04 3.22 2.32 1cneA1 LEU 17 H -0.07 0.81 0.06 -0.55 8.37 8.63 1cneA1 LEU 17 HA -0.83 0.07 0.65 -0.75 4.35 3.48 1cneA1 LEU 17 HB2 -0.15 0.12 0.01 -0.04 1.64 1.58 1cneA1 LEU 17 HB3 -0.15 -0.17 0.32 -0.04 1.64 1.59 1cneA1 LEU 17 HG -0.19 -0.17 -0.14 -0.04 1.64 1.10 1cneA1 LEU 17 HD13 -0.60 -0.06 -0.18 -0.04 0.93 0.06 1cneA1 LEU 17 HD23 -0.16 0.08 -0.39 -0.04 0.89 0.39 1cneA1 VAL 18 H -0.22 0.46 0.20 -0.55 8.24 8.13 1cneA1 VAL 18 HA -0.12 0.03 0.49 -0.75 4.13 3.78 1cneA1 VAL 18 HB -0.08 0.26 0.41 -0.04 2.12 2.67 1cneA1 VAL 18 HG13 -0.03 -0.04 -0.10 -0.04 0.97 0.75 1cneA1 VAL 18 HG23 -0.03 -0.01 0.07 -0.04 0.95 0.94 1cneA1 ALA 19 H -0.22 0.14 -0.06 -0.55 8.40 7.71 1cneA1 ALA 19 HA -0.09 0.09 0.36 -0.75 4.34 3.95 1cneA1 ALA 19 HB3 -0.06 0.07 -0.01 -0.04 1.41 1.37 1cneA1 LYS 20 H -0.03 0.25 0.20 -0.55 8.42 8.29 1cneA1 LYS 20 HA 0.06 0.19 1.03 -0.75 4.32 4.85 1cneA1 LYS 20 HB2 0.10 0.08 -0.08 -0.04 1.87 1.94 1cneA1 LYS 20 HB3 0.03 -0.01 0.12 -0.04 1.79 1.89 1cneA1 LYS 20 HG2 0.02 -0.10 -0.26 -0.04 1.46 1.08 1cneA1 LYS 20 HG3 0.09 -0.06 -0.06 -0.04 1.46 1.39 1cneA1 LYS 20 HD2 0.08 0.02 -0.02 -0.04 1.69 1.73 1cneA1 LYS 20 HD3 0.07 -0.07 -0.06 -0.04 1.68 1.58 1cneA1 LYS 20 HE2 0.18 0.13 -0.04 -0.04 2.99 3.21 1cneA1 LYS 20 HE3 0.27 -0.17 -0.01 -0.04 2.99 3.04 1cneA1 LYS 21 H -0.06 0.63 0.25 -0.55 8.42 8.70 1cneA1 LYS 21 HA -0.03 0.14 0.79 -0.75 4.32 4.47 1cneA1 LYS 21 HB2 -0.03 0.04 -0.04 -0.04 1.87 1.80 1cneA1 LYS 21 HB3 -0.05 0.01 0.25 -0.04 1.79 1.97 1cneA1 LYS 21 HG2 -0.04 -0.06 -0.02 -0.04 1.46 1.29 1cneA1 LYS 21 HG3 -0.03 0.02 -0.09 -0.04 1.46 1.32 1cneA1 LYS 21 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1cneA1 LYS 21 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.58 1cneA1 LYS 21 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1cneA1 LYS 21 HE3 -0.02 0.05 0.00 -0.04 2.99 2.97 1cneA1 GLU 22 H -0.03 0.22 -0.00 -0.55 8.60 8.25 1cneA1 GLU 22 HA -0.10 -0.01 0.64 -0.75 4.29 4.05 1cneA1 GLU 22 HB2 -0.02 0.04 -0.07 -0.04 2.09 2.00 1cneA1 GLU 22 HB3 -0.02 -0.01 0.00 -0.04 1.99 1.92 1cneA1 GLU 22 HG2 0.00 -0.00 0.06 -0.04 2.34 2.36 1cneA1 GLU 22 HG3 -0.00 -0.01 0.11 -0.04 2.34 2.40 1cneA1 LEU 23 H -0.08 0.34 0.29 -0.55 8.37 8.38 1cneA1 LEU 23 HA -0.04 -0.05 0.24 -0.75 4.35 3.74 1cneA1 LEU 23 HB2 -0.08 0.19 0.03 -0.04 1.64 1.74 1cneA1 LEU 23 HB3 -0.06 -0.08 -0.03 -0.04 1.64 1.43 1cneA1 LEU 23 HG -0.06 0.05 0.06 -0.04 1.64 1.65 1cneA1 LEU 23 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.81 1cneA1 LEU 23 HD23 -0.04 -0.02 0.05 -0.04 0.89 0.84 1cneA1 SER 24 H -0.05 0.35 -0.41 -0.55 8.46 7.81 1cneA1 SER 24 HA -0.03 0.05 0.27 -0.75 4.49 4.03 1cneA1 SER 24 HB2 -0.05 -0.14 0.09 -0.04 3.95 3.81 1cneA1 SER 24 HB3 -0.04 0.08 0.36 -0.04 3.93 4.29 1cneA1 ARG 25 H -0.04 0.15 0.13 -0.55 8.46 8.15 1cneA1 ARG 25 HA -0.02 0.07 0.39 -0.75 4.34 4.03 1cneA1 ARG 25 HB2 -0.05 0.01 0.14 -0.04 1.90 1.96 1cneA1 ARG 25 HB3 -0.09 -0.13 0.07 -0.04 1.80 1.61 1cneA1 ARG 25 HG2 -0.08 0.03 -0.07 -0.04 1.67 1.50 1cneA1 ARG 25 HG3 -0.02 0.03 0.03 -0.04 1.67 1.66 1cneA1 ARG 25 HD2 -0.05 -0.03 -0.00 -0.04 3.22 3.10 1cneA1 ARG 25 HD3 -0.03 0.03 -0.00 -0.04 3.22 3.18 1cneA1 ASP 26 H -0.15 0.06 -0.14 -0.55 8.40 7.63 1cneA1 ASP 26 HA -0.19 0.19 0.83 -0.75 4.63 4.71 1cneA1 ASP 26 HB2 -1.06 0.03 0.20 -0.04 2.71 1.85 1cneA1 ASP 26 HB3 -0.71 0.02 -0.08 -0.04 2.70 1.89 1cneA1 VAL 27 H -0.09 0.91 -0.05 -0.55 8.24 8.45 1cneA1 VAL 27 HA -0.13 0.21 1.15 -0.75 4.13 4.61 1cneA1 VAL 27 HB -0.08 -0.05 -0.05 -0.04 2.12 1.89 1cneA1 VAL 27 HG13 -0.09 0.01 -0.06 -0.04 0.97 0.79 1cneA1 VAL 27 HG23 -0.10 -0.01 -0.31 -0.04 0.95 0.49 1cneA1 ARG 28 H -0.16 0.26 0.13 -0.55 8.46 8.13 1cneA1 ARG 28 HA -0.21 0.03 0.43 -0.75 4.34 3.83 1cneA1 ARG 28 HB2 -0.52 -0.11 0.05 -0.04 1.90 1.28 1cneA1 ARG 28 HB3 -1.04 0.05 -0.04 -0.04 1.80 0.73 1cneA1 ARG 28 HG2 -0.08 -0.08 -0.12 -0.04 1.67 1.34 1cneA1 ARG 28 HG3 -0.11 0.10 -0.09 -0.04 1.67 1.53 1cneA1 ARG 28 HD2 -0.13 0.02 -0.09 -0.04 3.22 2.97 1cneA1 ARG 28 HD3 -0.08 -0.06 -0.22 -0.04 3.22 2.81 1cneA1 LEU 29 H -0.27 0.14 0.02 -0.55 8.37 7.70 1cneA1 LEU 29 HA -0.14 0.13 0.95 -0.75 4.35 4.54 1cneA1 LEU 29 HB2 -0.09 -0.03 0.16 -0.04 1.64 1.65 1cneA1 LEU 29 HB3 -0.07 -0.02 0.39 -0.04 1.64 1.89 1cneA1 LEU 29 HG -0.02 0.02 -0.16 -0.04 1.64 1.44 1cneA1 LEU 29 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 1cneA1 LEU 29 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1cneA1 PHE 30 H -0.04 0.82 0.34 -0.55 8.34 8.92 1cneA1 PHE 30 HA -0.10 0.16 0.91 -0.75 4.62 4.84 1cneA1 PHE 30 HB2 0.21 0.02 0.23 -0.04 3.15 3.57 1cneA1 PHE 30 HB3 0.13 -0.01 -0.00 -0.04 3.06 3.13 1cneA1 PHE 30 HD2 0.04 -0.01 -0.03 -0.04 7.28 7.24 1cneA1 PHE 30 HE2 0.06 0.01 -0.06 -0.04 7.38 7.34 1cneA1 PHE 30 HZ 0.09 -0.00 -0.40 -0.04 7.32 6.97 1cneA1 ARG 31 H -0.08 0.83 0.36 -0.55 8.46 9.02 1cneA1 ARG 31 HA 0.03 0.16 0.76 -0.75 4.34 4.54 1cneA1 ARG 31 HB2 -0.06 0.11 0.00 -0.04 1.90 1.92 1cneA1 ARG 31 HB3 -0.09 -0.15 0.23 -0.04 1.80 1.75 1cneA1 ARG 31 HG2 -0.06 0.02 -0.10 -0.04 1.67 1.49 1cneA1 ARG 31 HG3 -0.03 0.02 -0.10 -0.04 1.67 1.52 1cneA1 ARG 31 HD2 -0.00 -0.00 -0.29 -0.04 3.22 2.88 1cneA1 ARG 31 HD3 -0.03 0.00 -0.21 -0.04 3.22 2.94 1cneA1 PHE 32 H 0.24 0.25 -0.00 -0.55 8.34 8.28 1cneA1 PHE 32 HA -0.07 0.41 0.96 -0.75 4.62 5.17 1cneA1 PHE 32 HB2 0.52 0.01 0.19 -0.04 3.15 3.82 1cneA1 PHE 32 HB3 0.18 -0.06 0.13 -0.04 3.06 3.27 1cneA1 PHE 32 HD2 0.06 -0.06 -0.23 -0.04 7.28 7.01 1cneA1 PHE 32 HE2 -0.51 0.04 -0.13 -0.04 7.38 6.74 1cneA1 PHE 32 HZ -0.60 0.15 -0.07 -0.04 7.32 6.76 1cneA1 SER 33 H -0.10 0.12 0.34 -0.55 8.46 8.26 1cneA1 SER 33 HA -0.33 -0.02 0.80 -0.75 4.49 4.18 1cneA1 SER 33 HB2 -0.40 0.18 0.27 -0.04 3.95 3.95 1cneA1 SER 33 HB3 0.08 -0.07 0.16 -0.04 3.93 4.06 1cneA1 LEU 34 H -0.47 0.99 0.20 -0.55 8.37 8.55 1cneA1 LEU 34 HA -0.04 0.09 0.56 -0.75 4.35 4.20 1cneA1 LEU 34 HB2 -0.19 -0.04 -0.06 -0.04 1.64 1.32 1cneA1 LEU 34 HB3 -0.03 -0.02 -0.08 -0.04 1.64 1.47 1cneA1 LEU 34 HG -0.09 -0.04 -0.45 -0.04 1.64 1.02 1cneA1 LEU 34 HD13 0.05 -0.04 -0.29 -0.04 0.93 0.61 1cneA1 LEU 34 HD23 0.23 0.00 -0.11 -0.04 0.89 0.97 1cneA1 PRO 35 HA 0.06 0.19 0.56 -0.51 4.44 4.74 1cneA1 PRO 35 HB2 0.07 0.01 0.03 -0.04 2.28 2.34 1cneA1 PRO 35 HB3 0.12 0.19 0.14 -0.04 2.02 2.42 1cneA1 PRO 35 HG2 0.04 -0.03 0.10 -0.04 2.03 2.10 1cneA1 PRO 35 HG3 0.07 -0.01 0.06 -0.04 2.03 2.10 1cneA1 PRO 35 HD2 0.05 0.08 0.11 -0.04 3.68 3.88 1cneA1 PRO 35 HD3 0.10 0.07 0.06 -0.04 3.65 3.84 1cneA1 SER 36 H 0.01 0.12 -0.11 -0.55 8.46 7.93 1cneA1 SER 36 HA 0.00 0.24 0.73 -0.75 4.49 4.71 1cneA1 SER 36 HB2 0.01 -0.09 0.13 -0.04 3.95 3.96 1cneA1 SER 36 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 1cneA1 PRO 37 HA -0.07 0.04 0.67 -0.51 4.44 4.57 1cneA1 PRO 37 HB2 0.01 -0.00 0.23 -0.04 2.28 2.47 1cneA1 PRO 37 HB3 -0.05 0.08 0.12 -0.04 2.02 2.12 1cneA1 PRO 37 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 1cneA1 PRO 37 HG3 -0.08 0.16 -0.06 -0.04 2.03 2.00 1cneA1 PRO 37 HD2 -0.00 0.06 0.12 -0.04 3.68 3.82 1cneA1 PRO 37 HD3 -0.01 0.38 -0.00 -0.04 3.65 3.97 1cneA1 ASP 38 H -0.00 -0.25 0.23 -0.55 8.40 7.83 1cneA1 ASP 38 HA 0.02 0.07 0.39 -0.75 4.63 4.36 1cneA1 ASP 38 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 1cneA1 ASP 38 HB3 0.01 0.12 -0.34 -0.04 2.70 2.45 1cneA1 GLN 39 H 0.00 -0.12 0.30 -0.55 8.47 8.11 1cneA1 GLN 39 HA 0.02 0.19 0.80 -0.75 4.36 4.62 1cneA1 GLN 39 HB2 0.02 0.04 0.18 -0.04 2.15 2.36 1cneA1 GLN 39 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 1cneA1 GLN 39 HG2 0.01 0.10 0.20 -0.04 2.40 2.67 1cneA1 GLN 39 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.31 1cneA1 GLN 39 HE21 0.01 0.00 0.00 -0.04 6.97 6.95 1cneA1 GLN 39 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1cneA1 VAL 40 H 0.03 0.17 0.21 -0.55 8.24 8.10 1cneA1 VAL 40 HA 0.06 0.08 0.92 -0.75 4.13 4.43 1cneA1 VAL 40 HB 0.07 0.08 -0.03 -0.04 2.12 2.19 1cneA1 VAL 40 HG13 0.05 0.08 -0.19 -0.04 0.97 0.86 1cneA1 VAL 40 HG23 0.03 -0.03 -0.03 -0.04 0.95 0.88 1cneA1 LEU 41 H 0.14 0.31 0.01 -0.55 8.37 8.27 1cneA1 LEU 41 HA 0.11 0.11 0.61 -0.75 4.35 4.42 1cneA1 LEU 41 HB2 0.48 -0.00 0.01 -0.04 1.64 2.09 1cneA1 LEU 41 HB3 0.24 0.06 0.17 -0.04 1.64 2.07 1cneA1 LEU 41 HG -0.01 0.00 -0.01 -0.04 1.64 1.59 1cneA1 LEU 41 HD13 -0.11 -0.01 -0.00 -0.04 0.93 0.77 1cneA1 LEU 41 HD23 -0.29 0.00 0.02 -0.04 0.89 0.58 1cneA1 GLY 42 H 0.04 0.41 -0.41 -0.55 8.43 7.92 1cneA1 GLY 42 HA2 0.03 0.08 0.24 -0.51 4.01 3.85 1cneA1 GLY 42 HA3 0.02 0.02 0.29 -0.51 4.01 3.83 1cneA1 LEU 43 H 0.02 0.49 0.22 -0.55 8.37 8.55 1cneA1 LEU 43 HA -0.03 0.17 0.60 -0.75 4.35 4.33 1cneA1 LEU 43 HB2 -0.04 -0.09 -0.08 -0.04 1.64 1.38 1cneA1 LEU 43 HB3 -0.01 0.05 0.12 -0.04 1.64 1.75 1cneA1 LEU 43 HG -0.09 0.05 -0.15 -0.04 1.64 1.42 1cneA1 LEU 43 HD13 -0.12 -0.04 -0.15 -0.04 0.93 0.57 1cneA1 LEU 43 HD23 -0.02 -0.02 -0.43 -0.04 0.89 0.38 1cneA1 PRO 44 HA -0.02 -0.01 0.27 -0.51 4.44 4.16 1cneA1 PRO 44 HB2 -0.05 -0.00 -0.05 -0.04 2.28 2.14 1cneA1 PRO 44 HB3 -0.04 0.06 -0.02 -0.04 2.02 1.98 1cneA1 PRO 44 HG2 -0.04 0.05 0.05 -0.04 2.03 2.04 1cneA1 PRO 44 HG3 -0.03 0.05 0.07 -0.04 2.03 2.07 1cneA1 PRO 44 HD2 -0.06 0.02 0.14 -0.04 3.68 3.74 1cneA1 PRO 44 HD3 -0.03 0.39 0.37 -0.04 3.65 4.34 1cneA1 ILE 45 H -0.01 0.14 0.14 -0.55 8.25 7.96 1cneA1 ILE 45 HA 0.01 0.06 0.64 -0.75 4.18 4.14 1cneA1 ILE 45 HB 0.05 0.18 0.15 -0.04 1.89 2.23 1cneA1 ILE 45 HG12 -0.01 -0.02 0.25 -0.04 1.49 1.67 1cneA1 ILE 45 HG13 0.03 -0.21 0.34 -0.04 1.21 1.33 1cneA1 ILE 45 HG23 0.04 -0.02 0.14 -0.04 0.93 1.05 1cneA1 ILE 45 HD13 0.07 0.03 0.16 -0.04 0.88 1.10 1cneA1 GLY 46 H -0.04 -0.00 0.44 -0.55 8.43 8.28 1cneA1 GLY 46 HA2 -0.18 -0.01 0.08 -0.51 4.01 3.39 1cneA1 GLY 46 HA3 -0.12 0.07 -0.09 -0.51 4.01 3.35 1cneA1 LYS 47 H -0.05 0.12 0.28 -0.55 8.42 8.22 1cneA1 LYS 47 HA -0.08 0.17 0.91 -0.75 4.32 4.56 1cneA1 LYS 47 HB2 -0.10 0.13 -0.07 -0.04 1.87 1.79 1cneA1 LYS 47 HB3 -0.23 -0.24 0.01 -0.04 1.79 1.29 1cneA1 LYS 47 HG2 -0.13 -0.14 -0.22 -0.04 1.46 0.94 1cneA1 LYS 47 HG3 -0.09 0.10 -0.73 -0.04 1.46 0.69 1cneA1 LYS 47 HD2 -0.07 -0.01 -0.15 -0.04 1.69 1.42 1cneA1 LYS 47 HD3 -0.10 -0.05 -0.08 -0.04 1.68 1.41 1cneA1 LYS 47 HE2 -0.07 -0.02 -0.14 -0.04 2.99 2.73 1cneA1 LYS 47 HE3 -0.05 0.12 -0.25 -0.04 2.99 2.76 1cneA1 HIS 48 H -0.50 0.17 0.10 -0.55 8.41 7.64 1cneA1 HIS 48 HA -0.01 0.08 0.66 -0.75 4.63 4.60 1cneA1 HIS 48 HB2 0.04 0.09 -0.26 -0.04 3.26 3.09 1cneA1 HIS 48 HB3 0.04 0.07 -0.29 -0.04 3.20 2.98 1cneA1 HIS 48 HD2 -0.02 0.01 -0.23 -0.04 6.97 6.69 1cneA1 HIS 48 HE1 -0.47 -0.02 0.02 -0.04 7.75 7.25 1cneA1 ILE 49 H 0.08 0.60 0.41 -0.55 8.25 8.79 1cneA1 ILE 49 HA -0.10 0.12 0.33 -0.75 4.18 3.78 1cneA1 ILE 49 HB -0.10 -0.17 0.11 -0.04 1.89 1.69 1cneA1 ILE 49 HG12 0.08 0.34 0.14 -0.04 1.49 2.01 1cneA1 ILE 49 HG13 0.01 -0.16 -0.11 -0.04 1.21 0.91 1cneA1 ILE 49 HG23 -0.20 0.01 0.05 -0.04 0.93 0.75 1cneA1 ILE 49 HD13 -0.25 -0.01 -0.05 -0.04 0.88 0.54 1cneA1 PHE 50 H 0.11 0.15 -0.14 -0.55 8.34 7.90 1cneA1 PHE 50 HA 0.14 0.16 0.41 -0.75 4.62 4.58 1cneA1 PHE 50 HB2 0.02 0.08 -0.00 -0.04 3.15 3.21 1cneA1 PHE 50 HB3 0.03 -0.02 0.09 -0.04 3.06 3.12 1cneA1 PHE 50 HD2 0.10 0.01 -0.11 -0.04 7.28 7.24 1cneA1 PHE 50 HE2 0.07 -0.05 -0.01 -0.04 7.38 7.35 1cneA1 PHE 50 HZ 0.09 -0.02 -0.01 -0.04 7.32 7.35 1cneA1 VAL 51 H 0.10 0.09 -0.21 -0.55 8.24 7.67 1cneA1 VAL 51 HA -0.09 0.04 0.31 -0.75 4.13 3.63 1cneA1 VAL 51 HB -0.28 0.01 0.04 -0.04 2.12 1.85 1cneA1 VAL 51 HG13 -0.36 -0.01 -0.29 -0.04 0.97 0.28 1cneA1 VAL 51 HG23 -0.35 -0.02 -0.03 -0.04 0.95 0.51 1cneA1 CYS 52 H -0.06 0.57 0.28 -0.55 8.50 8.75 1cneA1 CYS 52 HA -0.03 0.16 0.67 -0.75 4.58 4.63 1cneA1 CYS 52 HB2 -0.01 -0.03 0.18 -0.04 2.97 3.07 1cneA1 CYS 52 HB3 -0.00 -0.08 0.03 -0.04 2.97 2.87 1cneA1 ALA 53 H -0.02 0.38 -0.20 -0.55 8.40 8.01 1cneA1 ALA 53 HA 0.03 0.12 0.60 -0.75 4.34 4.34 1cneA1 ALA 53 HB3 -0.30 0.01 -0.09 -0.04 1.41 0.98 1cneA1 THR 54 H 0.09 0.17 -0.05 -0.55 8.28 7.94 1cneA1 THR 54 HA 0.06 -0.04 0.63 -0.75 4.39 4.28 1cneA1 THR 54 HB 0.04 0.04 -0.02 -0.04 4.32 4.33 1cneA1 THR 54 HG23 0.03 0.00 -0.02 -0.04 1.22 1.19 1cneA1 ILE 55 H 0.07 0.41 0.32 -0.55 8.25 8.50 1cneA1 ILE 55 HA -0.02 0.15 0.63 -0.75 4.18 4.18 1cneA1 ILE 55 HB 0.23 0.13 -0.25 -0.04 1.89 1.96 1cneA1 ILE 55 HG12 -0.07 -0.04 -0.10 -0.04 1.49 1.24 1cneA1 ILE 55 HG13 -0.03 -0.06 -0.28 -0.04 1.21 0.80 1cneA1 ILE 55 HG23 0.14 -0.03 -0.05 -0.04 0.93 0.94 1cneA1 ILE 55 HD13 -0.30 -0.03 0.08 -0.04 0.88 0.59 1cneA1 GLU 56 H -0.05 0.21 0.11 -0.55 8.60 8.32 1cneA1 GLU 56 HA -0.02 0.07 0.36 -0.75 4.29 3.94 1cneA1 GLU 56 HB2 0.01 0.22 0.30 -0.04 2.09 2.58 1cneA1 GLU 56 HB3 -0.00 -0.03 0.28 -0.04 1.99 2.20 1cneA1 GLU 56 HG2 -0.02 0.04 0.07 -0.04 2.34 2.40 1cneA1 GLU 56 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.18 1cneA1 GLY 57 H 0.00 0.12 0.21 -0.55 8.43 8.22 1cneA1 GLY 57 HA2 -0.00 0.23 0.80 -0.51 4.01 4.53 1cneA1 GLY 57 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.79 1cneA1 LYS 58 H 0.01 0.49 -0.03 -0.55 8.42 8.33 1cneA1 LYS 58 HA 0.00 0.22 0.81 -0.75 4.32 4.60 1cneA1 LYS 58 HB2 0.00 0.00 0.03 -0.04 1.87 1.86 1cneA1 LYS 58 HB3 0.01 0.03 0.15 -0.04 1.79 1.95 1cneA1 LYS 58 HG2 -0.01 -0.30 0.16 -0.04 1.46 1.27 1cneA1 LYS 58 HG3 -0.01 0.09 0.07 -0.04 1.46 1.58 1cneA1 LYS 58 HD2 -0.00 0.04 0.04 -0.04 1.69 1.72 1cneA1 LYS 58 HD3 0.00 -0.14 0.07 -0.04 1.68 1.57 1cneA1 LYS 58 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1cneA1 LYS 58 HE3 -0.03 0.06 0.01 -0.04 2.99 2.99 1cneA1 LEU 59 H -0.00 0.20 0.06 -0.55 8.37 8.08 1cneA1 LEU 59 HA 0.04 0.10 0.98 -0.75 4.35 4.71 1cneA1 LEU 59 HB2 0.01 0.03 0.09 -0.04 1.64 1.72 1cneA1 LEU 59 HB3 0.01 0.04 -0.04 -0.04 1.64 1.62 1cneA1 LEU 59 HG -0.02 0.01 0.02 -0.04 1.64 1.60 1cneA1 LEU 59 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.89 1cneA1 LEU 59 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1cneA1 CYS 60 H 0.03 0.04 -0.23 -0.55 8.50 7.79 1cneA1 CYS 60 HA -0.00 -0.02 0.25 -0.75 4.58 4.05 1cneA1 CYS 60 HB2 0.07 -0.03 0.08 -0.04 2.97 3.06 1cneA1 CYS 60 HB3 0.06 0.14 0.09 -0.04 2.97 3.21 1cneA1 MET 61 H -0.08 -0.04 -0.12 -0.55 8.47 7.68 1cneA1 MET 61 HA -0.06 0.29 0.39 -0.75 4.52 4.38 1cneA1 MET 61 HB2 -0.16 -0.09 0.11 -0.04 2.15 1.97 1cneA1 MET 61 HB3 -0.47 -0.07 0.11 -0.04 2.03 1.55 1cneA1 MET 61 HG2 -0.07 0.20 -0.07 -0.04 2.63 2.65 1cneA1 MET 61 HG3 -0.04 -0.01 -0.02 -0.04 2.56 2.45 1cneA1 MET 61 HE3 -0.03 -0.03 0.00 -0.04 2.10 2.00 1cneA1 ARG 62 H 0.06 0.50 0.21 -0.55 8.46 8.69 1cneA1 ARG 62 HA 0.02 0.08 0.92 -0.75 4.34 4.61 1cneA1 ARG 62 HB2 0.29 0.09 0.08 -0.04 1.90 2.32 1cneA1 ARG 62 HB3 0.45 0.06 -0.11 -0.04 1.80 2.15 1cneA1 ARG 62 HG2 0.13 -0.12 -0.04 -0.04 1.67 1.60 1cneA1 ARG 62 HG3 0.04 0.01 0.01 -0.04 1.67 1.69 1cneA1 ARG 62 HD2 -0.01 0.17 -0.77 -0.04 3.22 2.57 1cneA1 ARG 62 HD3 0.05 0.07 -0.32 -0.04 3.22 2.98 1cneA1 ALA 63 H 0.17 0.09 0.09 -0.55 8.40 8.20 1cneA1 ALA 63 HA 0.67 0.26 0.51 -0.75 4.34 5.03 1cneA1 ALA 63 HB3 0.13 -0.00 0.07 -0.04 1.41 1.57 1cneA1 TYR 64 H 0.34 0.67 0.26 -0.55 8.29 9.01 1cneA1 TYR 64 HA 0.06 0.08 0.52 -0.75 4.56 4.47 1cneA1 TYR 64 HB2 0.04 -0.11 -0.03 -0.04 3.06 2.91 1cneA1 TYR 64 HB3 0.05 -0.03 -0.11 -0.04 2.98 2.85 1cneA1 TYR 64 HD2 0.07 0.21 -0.33 -0.04 7.15 7.07 1cneA1 TYR 64 HE2 0.05 -0.08 -0.09 -0.04 6.85 6.70 1cneA1 THR 65 H 0.14 0.20 0.10 -0.55 8.28 8.17 1cneA1 THR 65 HA 0.13 0.11 1.06 -0.75 4.39 4.94 1cneA1 THR 65 HB 0.15 -0.14 0.06 -0.04 4.32 4.35 1cneA1 THR 65 HG23 0.14 0.01 -0.09 -0.04 1.22 1.23 1cneA1 PRO 66 HA 0.13 0.02 0.66 -0.51 4.44 4.74 1cneA1 PRO 66 HB2 0.17 -0.08 0.05 -0.04 2.28 2.39 1cneA1 PRO 66 HB3 0.12 -0.06 -0.09 -0.04 2.02 1.95 1cneA1 PRO 66 HG2 0.10 0.11 -0.04 -0.04 2.03 2.16 1cneA1 PRO 66 HG3 0.01 -0.00 0.03 -0.04 2.03 2.03 1cneA1 PRO 66 HD2 0.06 0.17 0.23 -0.04 3.68 4.10 1cneA1 PRO 66 HD3 0.00 0.04 0.15 -0.04 3.65 3.81 1cneA1 THR 67 H 0.06 0.22 0.29 -0.55 8.28 8.31 1cneA1 THR 67 HA 0.08 0.42 1.26 -0.75 4.39 5.40 1cneA1 THR 67 HB -0.40 -0.04 -0.01 -0.04 4.32 3.83 1cneA1 THR 67 HG23 -0.23 0.00 0.02 -0.04 1.22 0.97 1cneA1 SER 68 H 0.09 -0.04 0.13 -0.55 8.46 8.09 1cneA1 SER 68 HA 0.13 0.05 0.27 -0.75 4.49 4.19 1cneA1 SER 68 HB2 0.09 -0.05 0.14 -0.04 3.95 4.09 1cneA1 SER 68 HB3 0.13 -0.01 0.03 -0.04 3.93 4.04 1cneA1 MET 69 H 0.13 0.05 0.14 -0.55 8.47 8.24 1cneA1 MET 69 HA 0.14 0.14 0.43 -0.75 4.52 4.49 1cneA1 MET 69 HB2 0.10 -0.01 0.16 -0.04 2.15 2.36 1cneA1 MET 69 HB3 0.09 -0.10 0.04 -0.04 2.03 2.02 1cneA1 MET 69 HG2 0.17 -0.04 0.08 -0.04 2.63 2.80 1cneA1 MET 69 HG3 0.11 0.04 0.04 -0.04 2.56 2.72 1cneA1 MET 69 HE3 0.06 0.00 0.01 -0.04 2.10 2.13 1cneA1 VAL 70 H 0.09 0.18 0.19 -0.55 8.24 8.15 1cneA1 VAL 70 HA 0.08 0.13 0.33 -0.75 4.13 3.92 1cneA1 VAL 70 HB 0.06 0.07 0.11 -0.04 2.12 2.32 1cneA1 VAL 70 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.87 1cneA1 VAL 70 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1cneA1 ASP 71 H 0.06 -0.03 -0.27 -0.55 8.40 7.62 1cneA1 ASP 71 HA 0.04 0.13 0.51 -0.75 4.63 4.56 1cneA1 ASP 71 HB2 0.03 0.04 0.04 -0.04 2.71 2.77 1cneA1 ASP 71 HB3 0.04 -0.02 0.05 -0.04 2.70 2.73 1cneA1 GLU 72 H 0.08 0.11 -0.37 -0.55 8.60 7.87 1cneA1 GLU 72 HA 0.07 -0.07 0.28 -0.75 4.29 3.81 1cneA1 GLU 72 HB2 0.10 0.31 0.14 -0.04 2.09 2.60 1cneA1 GLU 72 HB3 0.10 -0.00 -0.10 -0.04 1.99 1.95 1cneA1 GLU 72 HG2 0.07 -0.11 0.05 -0.04 2.34 2.31 1cneA1 GLU 72 HG3 0.07 -0.08 0.01 -0.04 2.34 2.29 1cneA1 ILE 73 H 0.08 0.07 0.17 -0.55 8.25 8.02 1cneA1 ILE 73 HA 0.06 0.12 0.63 -0.75 4.18 4.25 1cneA1 ILE 73 HB 0.07 -0.05 0.01 -0.04 1.89 1.87 1cneA1 ILE 73 HG12 0.03 -0.02 -0.06 -0.04 1.49 1.40 1cneA1 ILE 73 HG13 0.04 0.20 -0.07 -0.04 1.21 1.34 1cneA1 ILE 73 HG23 0.03 -0.01 -0.38 -0.04 0.93 0.52 1cneA1 ILE 73 HD13 0.04 -0.07 0.05 -0.04 0.88 0.86 1cneA1 GLY 74 H 0.01 0.41 0.38 -0.55 8.43 8.68 1cneA1 GLY 74 HA2 -0.14 0.04 0.39 -0.51 4.01 3.79 1cneA1 GLY 74 HA3 -0.23 0.05 0.60 -0.51 4.01 3.91 1cneA1 HIS 75 H 0.03 0.41 -0.16 -0.55 8.41 8.14 1cneA1 HIS 75 HA -0.35 0.06 0.56 -0.75 4.63 4.15 1cneA1 HIS 75 HB2 -0.04 -0.03 -0.21 -0.04 3.26 2.93 1cneA1 HIS 75 HB3 -0.13 0.01 -0.09 -0.04 3.20 2.95 1cneA1 HIS 75 HD2 -0.10 -0.05 -0.00 -0.04 6.97 6.77 1cneA1 HIS 75 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 1cneA1 PHE 76 H -0.55 0.64 0.18 -0.55 8.34 8.06 1cneA1 PHE 76 HA 0.11 0.14 0.63 -0.75 4.62 4.74 1cneA1 PHE 76 HB2 0.09 -0.00 -0.02 -0.04 3.15 3.18 1cneA1 PHE 76 HB3 0.08 0.05 0.02 -0.04 3.06 3.17 1cneA1 PHE 76 HD2 0.10 -0.05 -0.09 -0.04 7.28 7.20 1cneA1 PHE 76 HE2 0.10 -0.07 -0.05 -0.04 7.38 7.32 1cneA1 PHE 76 HZ 0.05 -0.10 -0.08 -0.04 7.32 7.15 1cneA1 ASP 77 H 0.22 0.08 0.11 -0.55 8.40 8.26 1cneA1 ASP 77 HA 0.24 0.43 1.23 -0.75 4.63 5.78 1cneA1 ASP 77 HB2 0.10 -0.16 0.14 -0.04 2.71 2.74 1cneA1 ASP 77 HB3 0.08 0.03 -0.00 -0.04 2.70 2.77 1cneA1 LEU 78 H 0.26 0.61 0.34 -0.55 8.37 9.03 1cneA1 LEU 78 HA 0.16 0.14 1.02 -0.75 4.35 4.91 1cneA1 LEU 78 HB2 0.47 -0.04 0.14 -0.04 1.64 2.16 1cneA1 LEU 78 HB3 0.29 0.05 -0.06 -0.04 1.64 1.87 1cneA1 LEU 78 HG 0.30 0.02 -0.22 -0.04 1.64 1.70 1cneA1 LEU 78 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1cneA1 LEU 78 HD23 0.14 0.01 -0.19 -0.04 0.89 0.80 1cneA1 LEU 79 H 0.04 0.21 0.17 -0.55 8.37 8.24 1cneA1 LEU 79 HA -0.09 0.23 1.02 -0.75 4.35 4.75 1cneA1 LEU 79 HB2 -0.07 -0.06 0.11 -0.04 1.64 1.58 1cneA1 LEU 79 HB3 -0.06 -0.08 0.17 -0.04 1.64 1.63 1cneA1 LEU 79 HG -0.10 0.37 0.08 -0.04 1.64 1.96 1cneA1 LEU 79 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.74 1cneA1 LEU 79 HD23 -0.07 -0.04 -0.29 -0.04 0.89 0.45 1cneA1 VAL 80 H -0.20 0.44 0.17 -0.55 8.24 8.11 1cneA1 VAL 80 HA 0.02 0.25 1.01 -0.75 4.13 4.66 1cneA1 VAL 80 HB -0.11 -0.08 -0.07 -0.04 2.12 1.82 1cneA1 VAL 80 HG13 0.17 0.01 -0.11 -0.04 0.97 1.01 1cneA1 VAL 80 HG23 0.22 0.04 -0.30 -0.04 0.95 0.87 1cneA1 LYS 81 H -0.08 0.25 0.05 -0.55 8.42 8.08 1cneA1 LYS 81 HA -0.17 0.23 0.87 -0.75 4.32 4.50 1cneA1 LYS 81 HB2 -0.15 -0.04 0.06 -0.04 1.87 1.70 1cneA1 LYS 81 HB3 -0.33 -0.00 0.24 -0.04 1.79 1.66 1cneA1 LYS 81 HG2 -0.17 -0.08 0.02 -0.04 1.46 1.19 1cneA1 LYS 81 HG3 -0.26 0.07 0.00 -0.04 1.46 1.24 1cneA1 LYS 81 HD2 -0.16 0.19 0.16 -0.04 1.69 1.84 1cneA1 LYS 81 HD3 -0.11 -0.05 -0.02 -0.04 1.68 1.46 1cneA1 LYS 81 HE2 -0.16 0.04 -0.06 -0.04 2.99 2.78 1cneA1 LYS 81 HE3 -0.11 -0.03 -0.11 -0.04 2.99 2.70 1cneA1 VAL 82 H -0.11 0.24 -0.01 -0.55 8.24 7.81 1cneA1 VAL 82 HA 0.05 -0.03 0.31 -0.75 4.13 3.70 1cneA1 VAL 82 HB 0.41 -0.00 -0.03 -0.04 2.12 2.46 1cneA1 VAL 82 HG13 0.34 0.01 -0.22 -0.04 0.97 1.06 1cneA1 VAL 82 HG23 0.13 0.03 -0.11 -0.04 0.95 0.96 1cneA1 TYR 83 H 0.22 0.03 0.07 -0.55 8.29 8.06 1cneA1 TYR 83 HA -0.01 0.18 0.72 -0.75 4.56 4.69 1cneA1 TYR 83 HB2 0.04 -0.14 0.12 -0.04 3.06 3.03 1cneA1 TYR 83 HB3 -0.02 0.09 0.05 -0.04 2.98 3.06 1cneA1 TYR 83 HD2 -0.07 -0.02 0.02 -0.04 7.15 7.04 1cneA1 TYR 83 HE2 -0.12 -0.03 0.01 -0.04 6.85 6.67 1cneA1 PHE 84 H 0.36 0.26 -0.13 -0.55 8.34 8.27 1cneA1 PHE 84 HA 0.07 -0.02 0.24 -0.75 4.62 4.16 1cneA1 PHE 84 HB2 0.06 0.03 -0.02 -0.04 3.15 3.18 1cneA1 PHE 84 HB3 0.05 0.02 0.10 -0.04 3.06 3.19 1cneA1 PHE 84 HD2 0.05 -0.08 -0.14 -0.04 7.28 7.07 1cneA1 PHE 84 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 1cneA1 PHE 84 HZ 0.01 0.04 0.05 -0.04 7.32 7.38 1cneA1 LYS 85 H 0.11 0.05 0.14 -0.55 8.42 8.16 1cneA1 LYS 85 HA 0.11 0.24 0.82 -0.75 4.32 4.74 1cneA1 LYS 85 HB2 0.05 -0.06 0.06 -0.04 1.87 1.87 1cneA1 LYS 85 HB3 0.05 0.12 0.16 -0.04 1.79 2.08 1cneA1 LYS 85 HG2 -0.05 -0.09 0.12 -0.04 1.46 1.41 1cneA1 LYS 85 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 1cneA1 LYS 85 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1cneA1 LYS 85 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.59 1cneA1 LYS 85 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1cneA1 LYS 85 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1cneA1 ASN 86 H 0.09 0.08 -0.00 -0.55 8.53 8.15 1cneA1 ASN 86 HA 0.07 -0.10 0.29 -0.75 4.76 4.27 1cneA1 ASN 86 HB2 0.05 -0.05 0.01 -0.04 2.88 2.85 1cneA1 ASN 86 HB3 0.06 0.10 -0.07 -0.04 2.79 2.84 1cneA1 ASN 86 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 1cneA1 ASN 86 HD22 0.03 -0.00 0.01 -0.04 7.74 7.74 1cneA1 GLU 87 H 0.14 0.36 0.03 -0.55 8.60 8.58 1cneA1 GLU 87 HA 0.10 0.07 0.54 -0.75 4.29 4.24 1cneA1 GLU 87 HB2 0.15 0.20 -0.43 -0.04 2.09 1.97 1cneA1 GLU 87 HB3 0.16 0.00 -0.20 -0.04 1.99 1.92 1cneA1 GLU 87 HG2 0.10 -0.05 0.09 -0.04 2.34 2.44 1cneA1 GLU 87 HG3 0.09 0.01 0.11 -0.04 2.34 2.50 1cneA1 HIS 88 H 0.16 -0.01 0.13 -0.55 8.41 8.15 1cneA1 HIS 88 HA 0.07 0.11 0.50 -0.75 4.63 4.55 1cneA1 HIS 88 HB2 0.12 0.07 -0.59 -0.04 3.26 2.83 1cneA1 HIS 88 HB3 0.23 0.03 -0.07 -0.04 3.20 3.34 1cneA1 HIS 88 HD2 0.08 0.09 0.09 -0.04 6.97 7.19 1cneA1 HIS 88 HE1 0.22 -0.06 -0.04 -0.04 7.75 7.82 1cneA1 PRO 89 HA -0.12 -0.00 0.23 -0.51 4.44 4.04 1cneA1 PRO 89 HB2 -0.21 0.02 0.02 -0.04 2.28 2.07 1cneA1 PRO 89 HB3 -0.15 0.04 0.10 -0.04 2.02 1.97 1cneA1 PRO 89 HG2 -0.42 0.06 -0.14 -0.04 2.03 1.50 1cneA1 PRO 89 HG3 -0.25 0.06 -0.00 -0.04 2.03 1.80 1cneA1 PRO 89 HD2 -0.64 0.16 0.11 -0.04 3.68 3.27 1cneA1 PRO 89 HD3 -0.18 0.12 0.11 -0.04 3.65 3.66 1cneA1 LYS 90 H -0.28 0.12 0.11 -0.55 8.42 7.82 1cneA1 LYS 90 HA -0.42 0.00 0.37 -0.75 4.32 3.53 1cneA1 LYS 90 HB2 -2.41 0.26 0.31 -0.04 1.87 -0.01 1cneA1 LYS 90 HB3 -0.87 -0.02 0.15 -0.04 1.79 1.00 1cneA1 LYS 90 HG2 -0.31 -0.07 -0.09 -0.04 1.46 0.95 1cneA1 LYS 90 HG3 -0.35 0.06 -0.34 -0.04 1.46 0.79 1cneA1 LYS 90 HD2 -0.10 -0.02 -0.04 -0.04 1.69 1.50 1cneA1 LYS 90 HD3 -0.09 0.03 -0.01 -0.04 1.68 1.56 1cneA1 LYS 90 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.90 1cneA1 LYS 90 HE3 -0.18 0.01 0.05 -0.04 2.99 2.83 1cneA1 PHE 91 H -0.28 0.22 -0.91 -0.55 8.34 6.82 1cneA1 PHE 91 HA 0.01 -0.00 0.46 -0.75 4.62 4.34 1cneA1 PHE 91 HB2 0.01 -0.12 0.15 -0.04 3.15 3.15 1cneA1 PHE 91 HB3 0.01 0.10 0.07 -0.04 3.06 3.19 1cneA1 PHE 91 HD2 0.06 0.07 -0.13 -0.04 7.28 7.24 1cneA1 PHE 91 HE2 0.45 -0.02 -0.04 -0.04 7.38 7.73 1cneA1 PHE 91 HZ 0.10 -0.05 -0.02 -0.04 7.32 7.31 1cneA1 PRO 92 HA 0.17 -0.03 0.42 -0.51 4.44 4.49 1cneA1 PRO 92 HB2 0.07 0.03 0.03 -0.04 2.28 2.38 1cneA1 PRO 92 HB3 0.06 -0.02 0.06 -0.04 2.02 2.09 1cneA1 PRO 92 HG2 0.02 0.09 0.02 -0.04 2.03 2.11 1cneA1 PRO 92 HG3 0.01 -0.00 -0.08 -0.04 2.03 1.92 1cneA1 PRO 92 HD2 0.05 0.15 0.11 -0.04 3.68 3.94 1cneA1 PRO 92 HD3 -0.04 -0.03 0.02 -0.04 3.65 3.57 1cneA1 ASN 93 H 0.14 0.04 -0.57 -0.55 8.53 7.59 1cneA1 ASN 93 HA 0.09 -0.15 0.53 -0.75 4.76 4.46 1cneA1 ASN 93 HB2 0.06 -0.01 -0.14 -0.04 2.88 2.74 1cneA1 ASN 93 HB3 0.06 -0.03 0.03 -0.04 2.79 2.82 1cneA1 ASN 93 HD21 0.11 0.05 -0.01 -0.04 7.03 7.14 1cneA1 ASN 93 HD22 0.07 -0.01 -0.03 -0.04 7.74 7.73 1cneA1 GLY 94 H 0.05 0.26 0.01 -0.55 8.43 8.20 1cneA1 GLY 94 HA2 -0.04 -0.08 0.32 -0.51 4.01 3.70 1cneA1 GLY 94 HA3 0.10 0.57 0.79 -0.51 4.01 4.96 1cneA1 GLY 95 H 0.07 0.24 0.04 -0.55 8.43 8.24 1cneA1 GLY 95 HA2 0.01 -0.04 0.31 -0.51 4.01 3.77 1cneA1 GLY 95 HA3 0.04 0.10 0.63 -0.51 4.01 4.27 1cneA1 LEU 96 H 0.05 0.16 0.08 -0.55 8.37 8.12 1cneA1 LEU 96 HA 0.08 0.08 0.38 -0.75 4.35 4.14 1cneA1 LEU 96 HB2 0.10 0.08 0.04 -0.04 1.64 1.81 1cneA1 LEU 96 HB3 0.05 0.04 0.13 -0.04 1.64 1.81 1cneA1 LEU 96 HG 0.09 -0.14 0.12 -0.04 1.64 1.67 1cneA1 LEU 96 HD13 0.04 0.03 0.02 -0.04 0.93 0.98 1cneA1 LEU 96 HD23 0.04 -0.01 0.10 -0.04 0.89 0.97 1cneA1 MET 97 H 0.12 0.10 -0.04 -0.55 8.47 8.10 1cneA1 MET 97 HA 0.22 0.09 0.22 -0.75 4.52 4.29 1cneA1 MET 97 HB2 0.10 0.06 0.07 -0.04 2.15 2.33 1cneA1 MET 97 HB3 0.12 -0.05 0.07 -0.04 2.03 2.13 1cneA1 MET 97 HG2 0.09 0.16 -0.04 -0.04 2.63 2.79 1cneA1 MET 97 HG3 0.13 -0.05 -0.36 -0.04 2.56 2.23 1cneA1 MET 97 HE3 -0.33 0.03 -0.13 -0.04 2.10 1.64 1cneA1 THR 98 H 0.18 0.12 -0.08 -0.55 8.28 7.95 1cneA1 THR 98 HA 0.18 0.14 0.41 -0.75 4.39 4.37 1cneA1 THR 98 HB 0.19 -0.05 -0.02 -0.04 4.32 4.40 1cneA1 THR 98 HG23 0.23 0.04 0.01 -0.04 1.22 1.46 1cneA1 GLN 99 H 0.18 0.38 -0.12 -0.55 8.47 8.36 1cneA1 GLN 99 HA 0.15 -0.02 0.35 -0.75 4.36 4.08 1cneA1 GLN 99 HB2 0.12 0.21 0.16 -0.04 2.15 2.60 1cneA1 GLN 99 HB3 0.06 -0.05 0.01 -0.04 2.02 2.00 1cneA1 GLN 99 HG2 0.12 -0.12 -0.12 -0.04 2.40 2.23 1cneA1 GLN 99 HG3 0.17 0.08 0.02 -0.04 2.39 2.62 1cneA1 GLN 99 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1cneA1 GLN 99 HE22 -0.04 -0.08 -0.01 -0.04 7.69 7.53 1cneA1 TYR 100 H 0.24 0.61 -0.09 -0.55 8.29 8.50 1cneA1 TYR 100 HA 0.03 -0.05 0.29 -0.75 4.56 4.08 1cneA1 TYR 100 HB2 0.03 -0.04 0.00 -0.04 3.06 3.01 1cneA1 TYR 100 HB3 0.04 0.06 0.07 -0.04 2.98 3.11 1cneA1 TYR 100 HD2 0.02 -0.09 -0.06 -0.04 7.15 6.98 1cneA1 TYR 100 HE2 0.00 0.05 -0.25 -0.04 6.85 6.61 1cneA1 LEU 101 H 0.08 0.38 -0.48 -0.55 8.37 7.81 1cneA1 LEU 101 HA -0.19 0.03 0.40 -0.75 4.35 3.83 1cneA1 LEU 101 HB2 -0.05 0.06 0.08 -0.04 1.64 1.69 1cneA1 LEU 101 HB3 0.21 -0.07 -0.09 -0.04 1.64 1.65 1cneA1 LEU 101 HG -0.52 0.00 0.04 -0.04 1.64 1.12 1cneA1 LEU 101 HD13 -0.43 0.01 -0.11 -0.04 0.93 0.35 1cneA1 LEU 101 HD23 -0.28 -0.03 -0.09 -0.04 0.89 0.45 1cneA1 ASP 102 H 0.20 0.39 -0.27 -0.55 8.40 8.18 1cneA1 ASP 102 HA 0.40 -0.02 0.60 -0.75 4.63 4.85 1cneA1 ASP 102 HB2 0.25 -0.13 0.09 -0.04 2.71 2.88 1cneA1 ASP 102 HB3 0.14 0.07 0.32 -0.04 2.70 3.19 1cneA1 SER 103 H 0.10 0.39 0.11 -0.55 8.46 8.51 1cneA1 SER 103 HA 0.05 -0.08 0.17 -0.75 4.49 3.88 1cneA1 SER 103 HB2 0.05 -0.05 -0.03 -0.04 3.95 3.88 1cneA1 SER 103 HB3 0.05 -0.08 0.01 -0.04 3.93 3.87 1cneA1 LEU 104 H 0.15 0.29 -0.56 -0.55 8.37 7.70 1cneA1 LEU 104 HA 0.11 -0.08 0.36 -0.75 4.35 3.99 1cneA1 LEU 104 HB2 0.08 0.36 0.20 -0.04 1.64 2.25 1cneA1 LEU 104 HB3 0.00 0.10 -0.01 -0.04 1.64 1.69 1cneA1 LEU 104 HG 0.11 -0.06 -0.03 -0.04 1.64 1.62 1cneA1 LEU 104 HD13 0.05 -0.05 -0.11 -0.04 0.93 0.79 1cneA1 LEU 104 HD23 0.07 0.00 -0.08 -0.04 0.89 0.84 1cneA1 PRO 105 HA 0.01 0.10 0.72 -0.51 4.44 4.76 1cneA1 PRO 105 HB2 0.00 0.05 0.04 -0.04 2.28 2.34 1cneA1 PRO 105 HB3 0.01 -0.03 0.15 -0.04 2.02 2.11 1cneA1 PRO 105 HG2 0.02 -0.05 0.08 -0.04 2.03 2.04 1cneA1 PRO 105 HG3 0.03 0.14 0.11 -0.04 2.03 2.27 1cneA1 PRO 105 HD2 0.04 -0.00 0.21 -0.04 3.68 3.89 1cneA1 PRO 105 HD3 0.06 0.05 0.20 -0.04 3.65 3.93 1cneA1 VAL 106 H -0.03 0.07 0.16 -0.55 8.24 7.89 1cneA1 VAL 106 HA -0.12 0.01 0.55 -0.75 4.13 3.81 1cneA1 VAL 106 HB -0.10 0.26 -0.07 -0.04 2.12 2.17 1cneA1 VAL 106 HG13 -0.07 -0.05 -0.01 -0.04 0.97 0.79 1cneA1 VAL 106 HG23 -0.04 -0.02 0.01 -0.04 0.95 0.86 1cneA1 GLY 107 H -0.15 0.59 0.23 -0.55 8.43 8.55 1cneA1 GLY 107 HA2 -0.19 0.00 0.31 -0.51 4.01 3.63 1cneA1 GLY 107 HA3 -0.10 0.16 0.79 -0.51 4.01 4.34 1cneA1 SER 108 H -0.07 0.30 -0.29 -0.55 8.46 7.86 1cneA1 SER 108 HA 0.03 0.05 0.54 -0.75 4.49 4.35 1cneA1 SER 108 HB2 0.06 -0.04 0.02 -0.04 3.95 3.94 1cneA1 SER 108 HB3 0.08 -0.01 0.04 -0.04 3.93 3.99 1cneA1 TYR 109 H 0.29 0.14 0.19 -0.55 8.29 8.35 1cneA1 TYR 109 HA 0.04 -0.03 0.65 -0.75 4.56 4.46 1cneA1 TYR 109 HB2 -0.20 -0.08 0.14 -0.04 3.06 2.88 1cneA1 TYR 109 HB3 -0.21 0.17 0.06 -0.04 2.98 2.96 1cneA1 TYR 109 HD2 -0.10 0.10 0.09 -0.04 7.15 7.20 1cneA1 TYR 109 HE2 -0.05 -0.02 0.03 -0.04 6.85 6.77 1cneA1 ILE 110 H 0.20 -0.02 -0.30 -0.55 8.25 7.59 1cneA1 ILE 110 HA 0.03 0.22 0.65 -0.75 4.18 4.32 1cneA1 ILE 110 HB -0.11 0.01 -0.11 -0.04 1.89 1.64 1cneA1 ILE 110 HG12 -0.79 -0.02 -0.10 -0.04 1.49 0.53 1cneA1 ILE 110 HG13 -0.27 -0.16 0.02 -0.04 1.21 0.75 1cneA1 ILE 110 HG23 -0.16 -0.04 -0.24 -0.04 0.93 0.44 1cneA1 ILE 110 HD13 -0.23 0.04 -0.06 -0.04 0.88 0.60 1cneA1 ASP 111 H -0.08 0.29 0.09 -0.55 8.40 8.16 1cneA1 ASP 111 HA 0.07 0.27 0.89 -0.75 4.63 5.11 1cneA1 ASP 111 HB2 -0.01 0.20 0.29 -0.04 2.71 3.15 1cneA1 ASP 111 HB3 -0.01 0.04 0.14 -0.04 2.70 2.82 1cneA1 VAL 112 H 0.02 0.09 0.01 -0.55 8.24 7.81 1cneA1 VAL 112 HA -0.11 0.09 0.65 -0.75 4.13 4.00 1cneA1 VAL 112 HB -0.25 -0.11 0.16 -0.04 2.12 1.87 1cneA1 VAL 112 HG13 -0.12 0.00 -0.12 -0.04 0.97 0.69 1cneA1 VAL 112 HG23 0.02 0.03 -0.05 -0.04 0.95 0.91 1cneA1 LYS 113 H -0.10 -0.08 0.14 -0.55 8.42 7.82 1cneA1 LYS 113 HA -0.03 0.61 0.23 -0.75 4.32 4.38 1cneA1 LYS 113 HB2 0.04 0.15 -0.64 -0.04 1.87 1.38 1cneA1 LYS 113 HB3 0.06 -0.23 0.01 -0.04 1.79 1.59 1cneA1 LYS 113 HG2 0.01 0.28 -0.02 -0.04 1.46 1.69 1cneA1 LYS 113 HG3 0.03 -0.04 -0.05 -0.04 1.46 1.36 1cneA1 LYS 113 HD2 0.15 -0.02 -0.03 -0.04 1.69 1.76 1cneA1 LYS 113 HD3 0.23 -0.09 -0.01 -0.04 1.68 1.77 1cneA1 LYS 113 HE2 0.07 0.10 -0.03 -0.04 2.99 3.08 1cneA1 LYS 113 HE3 0.07 -0.05 -0.03 -0.04 2.99 2.94 1cneA1 GLY 114 H -0.09 -0.09 0.11 -0.55 8.43 7.81 1cneA1 GLY 114 HA2 -0.15 0.02 0.16 -0.51 4.01 3.52 1cneA1 GLY 114 HA3 -0.09 -0.03 0.29 -0.51 4.01 3.67 1cneA1 PRO 115 HA -0.19 -0.03 0.32 -0.51 4.44 4.03 1cneA1 PRO 115 HB2 -0.10 0.03 0.10 -0.04 2.28 2.26 1cneA1 PRO 115 HB3 -0.09 -0.03 0.08 -0.04 2.02 1.94 1cneA1 PRO 115 HG2 -0.06 0.02 0.08 -0.04 2.03 2.03 1cneA1 PRO 115 HG3 -0.06 0.04 -0.09 -0.04 2.03 1.88 1cneA1 PRO 115 HD2 -0.09 0.04 0.26 -0.04 3.68 3.85 1cneA1 PRO 115 HD3 -0.06 0.24 -0.22 -0.04 3.65 3.56 1cneA1 LEU 116 H -0.48 0.36 0.12 -0.55 8.37 7.82 1cneA1 LEU 116 HA -0.22 0.23 0.95 -0.75 4.35 4.55 1cneA1 LEU 116 HB2 -0.76 -0.05 0.22 -0.04 1.64 1.01 1cneA1 LEU 116 HB3 -0.29 -0.02 0.07 -0.04 1.64 1.36 1cneA1 LEU 116 HG -0.36 -0.06 -0.03 -0.04 1.64 1.14 1cneA1 LEU 116 HD13 -0.14 0.00 -0.29 -0.04 0.93 0.46 1cneA1 LEU 116 HD23 -0.66 0.01 -0.06 -0.04 0.89 0.14 1cneA1 GLY 117 H -0.14 0.28 -0.06 -0.55 8.43 7.96 1cneA1 GLY 117 HA2 0.07 0.22 1.05 -0.51 4.01 4.84 1cneA1 GLY 117 HA3 -0.03 0.06 0.28 -0.51 4.01 3.81 1cneA1 HIS 118 H 0.29 0.07 0.27 -0.55 8.41 8.50 1cneA1 HIS 118 HA -0.02 0.15 0.88 -0.75 4.63 4.89 1cneA1 HIS 118 HB2 0.02 -0.11 -0.01 -0.04 3.26 3.12 1cneA1 HIS 118 HB3 0.01 0.04 -0.02 -0.04 3.20 3.19 1cneA1 HIS 118 HD2 0.06 -0.03 0.00 -0.04 6.97 6.96 1cneA1 HIS 118 HE1 0.09 0.02 0.11 -0.04 7.75 7.92 1cneA1 VAL 119 H -0.46 0.01 0.27 -0.55 8.24 7.52 1cneA1 VAL 119 HA -0.05 0.13 0.70 -0.75 4.13 4.16 1cneA1 VAL 119 HB -0.51 0.07 0.16 -0.04 2.12 1.80 1cneA1 VAL 119 HG13 0.14 -0.00 0.07 -0.04 0.97 1.13 1cneA1 VAL 119 HG23 -0.78 -0.01 0.04 -0.04 0.95 0.16 1cneA1 GLU 120 H 0.04 0.25 0.21 -0.55 8.60 8.55 1cneA1 GLU 120 HA -0.08 0.32 0.44 -0.75 4.29 4.22 1cneA1 GLU 120 HB2 -0.05 0.15 0.03 -0.04 2.09 2.18 1cneA1 GLU 120 HB3 -0.02 -0.06 -0.18 -0.04 1.99 1.68 1cneA1 GLU 120 HG2 -0.06 0.01 -0.45 -0.04 2.34 1.80 1cneA1 GLU 120 HG3 -0.05 -0.05 -0.19 -0.04 2.34 2.00 1cneA1 TYR 121 H -0.06 0.71 0.29 -0.55 8.29 8.68 1cneA1 TYR 121 HA -0.59 0.10 0.89 -0.75 4.56 4.21 1cneA1 TYR 121 HB2 -0.53 -0.07 0.09 -0.04 3.06 2.51 1cneA1 TYR 121 HB3 -0.24 -0.02 0.25 -0.04 2.98 2.93 1cneA1 TYR 121 HD2 -0.42 0.11 0.09 -0.04 7.15 6.89 1cneA1 TYR 121 HE2 -0.06 0.10 -0.21 -0.04 6.85 6.64 1cneA1 THR 122 H -0.14 0.19 0.02 -0.55 8.28 7.81 1cneA1 THR 122 HA -0.14 0.04 0.27 -0.75 4.39 3.81 1cneA1 THR 122 HB -0.09 -0.03 0.04 -0.04 4.32 4.19 1cneA1 THR 122 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.02 1cneA1 GLY 123 H -0.17 0.01 -0.06 -0.55 8.43 7.66 1cneA1 GLY 123 HA2 -0.21 0.20 0.65 -0.51 4.01 4.13 1cneA1 GLY 123 HA3 -0.15 -0.08 0.36 -0.51 4.01 3.63 1cneA1 ARG 124 H -0.14 0.09 0.11 -0.55 8.46 7.97 1cneA1 ARG 124 HA -0.20 0.14 0.71 -0.75 4.34 4.23 1cneA1 ARG 124 HB2 -0.11 0.13 0.06 -0.04 1.90 1.94 1cneA1 ARG 124 HB3 -0.13 0.02 0.03 -0.04 1.80 1.68 1cneA1 ARG 124 HG2 -0.10 -0.13 0.17 -0.04 1.67 1.57 1cneA1 ARG 124 HG3 -0.08 0.02 0.08 -0.04 1.67 1.65 1cneA1 ARG 124 HD2 -0.08 -0.02 0.01 -0.04 3.22 3.09 1cneA1 ARG 124 HD3 -0.11 0.10 -0.08 -0.04 3.22 3.09 1cneA1 GLY 125 H 0.06 0.18 0.11 -0.55 8.43 8.24 1cneA1 GLY 125 HA2 0.28 0.10 0.42 -0.51 4.01 4.30 1cneA1 GLY 125 HA3 0.11 0.04 0.16 -0.51 4.01 3.81 1cneA1 SER 126 H 0.05 0.34 0.08 -0.55 8.46 8.39 1cneA1 SER 126 HA 0.25 -0.08 0.46 -0.75 4.49 4.37 1cneA1 SER 126 HB2 0.07 -0.01 0.11 -0.04 3.95 4.08 1cneA1 SER 126 HB3 0.03 -0.07 0.01 -0.04 3.93 3.85 1cneA1 PHE 127 H 0.29 0.38 0.16 -0.55 8.34 8.62 1cneA1 PHE 127 HA 0.15 0.15 1.12 -0.75 4.62 5.29 1cneA1 PHE 127 HB2 0.04 0.37 0.29 -0.04 3.15 3.81 1cneA1 PHE 127 HB3 0.03 0.04 -0.01 -0.04 3.06 3.07 1cneA1 PHE 127 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 1cneA1 PHE 127 HE2 -0.18 0.00 -0.03 -0.04 7.38 7.13 1cneA1 PHE 127 HZ -0.21 -0.06 -0.04 -0.04 7.32 6.97 1cneA1 VAL 128 H 0.09 0.78 0.45 -0.55 8.24 9.01 1cneA1 VAL 128 HA 0.07 0.06 0.86 -0.75 4.13 4.37 1cneA1 VAL 128 HB 0.01 -0.10 0.03 -0.04 2.12 2.02 1cneA1 VAL 128 HG13 0.01 0.11 -0.18 -0.04 0.97 0.88 1cneA1 VAL 128 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 1cneA1 ILE 129 H 0.06 0.89 -0.04 -0.55 8.25 8.61 1cneA1 ILE 129 HA 0.07 0.28 0.64 -0.75 4.18 4.41 1cneA1 ILE 129 HB 0.09 -0.09 -0.59 -0.04 1.89 1.27 1cneA1 ILE 129 HG12 0.06 -0.00 -0.11 -0.04 1.49 1.39 1cneA1 ILE 129 HG13 0.06 0.04 0.06 -0.04 1.21 1.33 1cneA1 ILE 129 HG23 0.05 -0.02 -0.51 -0.04 0.93 0.41 1cneA1 ILE 129 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 1cneA1 ASN 130 H 0.09 0.24 0.04 -0.55 8.53 8.35 1cneA1 ASN 130 HA 0.07 0.05 0.34 -0.75 4.76 4.46 1cneA1 ASN 130 HB2 0.08 -0.01 0.02 -0.04 2.88 2.93 1cneA1 ASN 130 HB3 0.06 -0.01 0.15 -0.04 2.79 2.94 1cneA1 ASN 130 HD21 0.07 0.01 0.02 -0.04 7.03 7.08 1cneA1 ASN 130 HD22 0.06 0.01 0.05 -0.04 7.74 7.83 1cneA1 GLY 131 H 0.04 0.13 -0.09 -0.55 8.43 7.96 1cneA1 GLY 131 HA2 0.02 -0.08 0.44 -0.51 4.01 3.89 1cneA1 GLY 131 HA3 0.03 0.08 1.02 -0.51 4.01 4.63 1cneA1 LYS 132 H 0.03 0.12 -0.10 -0.55 8.42 7.91 1cneA1 LYS 132 HA 0.02 0.00 0.27 -0.75 4.32 3.86 1cneA1 LYS 132 HB2 0.03 0.02 0.04 -0.04 1.87 1.93 1cneA1 LYS 132 HB3 0.02 -0.01 0.18 -0.04 1.79 1.94 1cneA1 LYS 132 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 1cneA1 LYS 132 HG3 0.03 0.09 0.04 -0.04 1.46 1.58 1cneA1 LYS 132 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1cneA1 LYS 132 HD3 0.02 -0.05 0.02 -0.04 1.68 1.62 1cneA1 LYS 132 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1cneA1 LYS 132 HE3 0.03 0.05 -0.08 -0.04 2.99 2.95 1cneA1 GLN 133 H 0.04 0.37 0.20 -0.55 8.47 8.53 1cneA1 GLN 133 HA 0.08 -0.11 0.29 -0.75 4.36 3.87 1cneA1 GLN 133 HB2 0.06 0.06 0.57 -0.04 2.15 2.80 1cneA1 GLN 133 HB3 0.04 0.18 0.02 -0.04 2.02 2.22 1cneA1 GLN 133 HG2 0.03 -0.04 -0.04 -0.04 2.40 2.30 1cneA1 GLN 133 HG3 0.04 -0.09 -0.04 -0.04 2.39 2.27 1cneA1 GLN 133 HE21 0.03 -0.07 -0.09 -0.04 6.97 6.80 1cneA1 GLN 133 HE22 0.03 -0.05 -0.11 -0.04 7.69 7.53 1cneA1 ARG 134 H 0.14 0.30 -0.02 -0.55 8.46 8.33 1cneA1 ARG 134 HA 0.04 0.09 0.72 -0.75 4.34 4.44 1cneA1 ARG 134 HB2 -0.01 0.01 -0.00 -0.04 1.90 1.85 1cneA1 ARG 134 HB3 -0.00 0.02 0.01 -0.04 1.80 1.78 1cneA1 ARG 134 HG2 0.02 0.09 -0.00 -0.04 1.67 1.73 1cneA1 ARG 134 HG3 0.03 -0.13 -0.57 -0.04 1.67 0.96 1cneA1 ARG 134 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.06 1cneA1 ARG 134 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.06 1cneA1 ASN 135 H 0.05 0.17 0.11 -0.55 8.53 8.31 1cneA1 ASN 135 HA 0.14 -0.05 0.77 -0.75 4.76 4.87 1cneA1 ASN 135 HB2 0.05 -0.01 0.09 -0.04 2.88 2.97 1cneA1 ASN 135 HB3 0.04 -0.00 0.17 -0.04 2.79 2.96 1cneA1 ASN 135 HD21 0.03 0.02 -0.10 -0.04 7.03 6.94 1cneA1 ASN 135 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.68 1cneA1 ALA 136 H 0.18 0.34 -0.01 -0.55 8.40 8.37 1cneA1 ALA 136 HA 0.02 0.20 1.15 -0.75 4.34 4.95 1cneA1 ALA 136 HB3 -0.04 0.02 -0.14 -0.04 1.41 1.21 1cneA1 ARG 137 H 0.01 0.18 0.16 -0.55 8.46 8.27 1cneA1 ARG 137 HA 0.07 0.08 0.49 -0.75 4.34 4.22 1cneA1 ARG 137 HB2 0.02 -0.01 0.18 -0.04 1.90 2.05 1cneA1 ARG 137 HB3 0.01 -0.10 0.28 -0.04 1.80 1.95 1cneA1 ARG 137 HG2 0.07 0.03 0.06 -0.04 1.67 1.80 1cneA1 ARG 137 HG3 0.03 -0.03 0.06 -0.04 1.67 1.69 1cneA1 ARG 137 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1cneA1 ARG 137 HD3 0.06 0.03 -0.03 -0.04 3.22 3.25 1cneA1 ARG 138 H -0.02 0.09 0.17 -0.55 8.46 8.15 1cneA1 ARG 138 HA -0.03 0.20 0.83 -0.75 4.34 4.58 1cneA1 ARG 138 HB2 -0.10 -0.01 0.10 -0.04 1.90 1.86 1cneA1 ARG 138 HB3 -0.18 0.06 0.03 -0.04 1.80 1.67 1cneA1 ARG 138 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 1cneA1 ARG 138 HG3 -0.01 -0.11 0.09 -0.04 1.67 1.59 1cneA1 ARG 138 HD2 0.02 0.03 -0.00 -0.04 3.22 3.22 1cneA1 ARG 138 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1cneA1 LEU 139 H -0.07 0.89 0.47 -0.55 8.37 9.11 1cneA1 LEU 139 HA -0.07 0.24 0.98 -0.75 4.35 4.74 1cneA1 LEU 139 HB2 -0.02 -0.02 0.13 -0.04 1.64 1.69 1cneA1 LEU 139 HB3 -0.06 -0.11 0.11 -0.04 1.64 1.54 1cneA1 LEU 139 HG -0.00 0.13 -0.20 -0.04 1.64 1.53 1cneA1 LEU 139 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.88 1cneA1 LEU 139 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 1cneA1 ALA 140 H -0.06 0.35 0.31 -0.55 8.40 8.45 1cneA1 ALA 140 HA -0.01 0.27 0.92 -0.75 4.34 4.77 1cneA1 ALA 140 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.39 1cneA1 MET 141 H 0.02 0.72 0.18 -0.55 8.47 8.84 1cneA1 MET 141 HA -0.07 0.23 0.87 -0.75 4.52 4.79 1cneA1 MET 141 HB2 0.02 -0.06 0.10 -0.04 2.15 2.17 1cneA1 MET 141 HB3 -0.01 -0.02 0.17 -0.04 2.03 2.13 1cneA1 MET 141 HG2 -0.01 0.09 -0.18 -0.04 2.63 2.49 1cneA1 MET 141 HG3 0.00 -0.05 -0.33 -0.04 2.56 2.14 1cneA1 MET 141 HE3 0.03 0.02 -0.04 -0.04 2.10 2.06 1cneA1 ILE 142 H -0.06 0.20 -0.17 -0.55 8.25 7.66 1cneA1 ILE 142 HA 0.04 0.03 0.47 -0.75 4.18 3.96 1cneA1 ILE 142 HB 0.03 0.07 0.17 -0.04 1.89 2.11 1cneA1 ILE 142 HG12 -0.13 -0.04 -0.00 -0.04 1.49 1.27 1cneA1 ILE 142 HG13 -0.09 -0.03 0.09 -0.04 1.21 1.14 1cneA1 ILE 142 HG23 0.03 0.01 -0.04 -0.04 0.93 0.88 1cneA1 ILE 142 HD13 -0.08 0.01 -0.01 -0.04 0.88 0.77 1cneA1 CYS 143 H 0.04 0.13 0.42 -0.55 8.50 8.55 1cneA1 CYS 143 HA -0.03 0.09 0.54 -0.75 4.58 4.42 1cneA1 CYS 143 HB2 0.02 0.12 -0.01 -0.04 2.97 3.06 1cneA1 CYS 143 HB3 0.04 0.09 0.20 -0.04 2.97 3.26 1cneA1 GLY 144 H 0.07 -0.07 0.07 -0.55 8.43 7.95 1cneA1 GLY 144 HA2 -0.00 0.14 0.50 -0.51 4.01 4.14 1cneA1 GLY 144 HA3 0.02 0.10 0.59 -0.51 4.01 4.21 1cneA1 GLY 145 H -0.09 0.47 0.31 -0.55 8.43 8.58 1cneA1 GLY 145 HA2 -0.07 -0.00 0.44 -0.51 4.01 3.87 1cneA1 GLY 145 HA3 -0.02 0.09 0.65 -0.51 4.01 4.21 1cneA1 SER 146 H -0.02 0.26 0.12 -0.55 8.46 8.28 1cneA1 SER 146 HA 0.04 0.07 0.81 -0.75 4.49 4.66 1cneA1 SER 146 HB2 -0.04 0.05 0.27 -0.04 3.95 4.19 1cneA1 SER 146 HB3 -0.06 0.00 0.13 -0.04 3.93 3.96 1cneA1 GLY 147 H 0.06 0.19 -0.79 -0.55 8.43 7.34 1cneA1 GLY 147 HA2 -0.03 0.21 0.72 -0.51 4.01 4.40 1cneA1 GLY 147 HA3 -0.03 0.23 0.24 -0.51 4.01 3.94 1cneA1 ILE 148 H 0.06 0.02 -0.16 -0.55 8.25 7.62 1cneA1 ILE 148 HA -0.03 0.14 0.55 -0.75 4.18 4.08 1cneA1 ILE 148 HB -0.28 0.05 0.13 -0.04 1.89 1.75 1cneA1 ILE 148 HG12 -0.28 -0.05 -0.00 -0.04 1.49 1.12 1cneA1 ILE 148 HG13 -0.10 0.04 -0.33 -0.04 1.21 0.78 1cneA1 ILE 148 HG23 0.01 -0.06 0.14 -0.04 0.93 0.99 1cneA1 ILE 148 HD13 -0.15 0.01 0.00 -0.04 0.88 0.70 1cneA1 THR 149 H -0.01 0.07 -0.09 -0.55 8.28 7.70 1cneA1 THR 149 HA 0.02 -0.02 0.31 -0.75 4.39 3.94 1cneA1 THR 149 HB 0.03 0.22 -0.06 -0.04 4.32 4.47 1cneA1 THR 149 HG23 -0.10 -0.04 0.08 -0.04 1.22 1.13 1cneA1 PRO 150 HA 0.27 0.13 0.47 -0.51 4.44 4.80 1cneA1 PRO 150 HB2 0.08 0.05 -0.10 -0.04 2.28 2.28 1cneA1 PRO 150 HB3 0.70 0.08 0.03 -0.04 2.02 2.78 1cneA1 PRO 150 HG2 0.08 0.18 0.01 -0.04 2.03 2.26 1cneA1 PRO 150 HG3 0.14 -0.04 0.00 -0.04 2.03 2.10 1cneA1 PRO 150 HD2 0.00 0.16 -0.45 -0.04 3.68 3.35 1cneA1 PRO 150 HD3 0.04 0.01 -0.04 -0.04 3.65 3.62 1cneA1 MET 151 H 0.09 0.36 -0.44 -0.55 8.47 7.93 1cneA1 MET 151 HA 0.17 0.15 0.68 -0.75 4.52 4.77 1cneA1 MET 151 HB2 -0.03 0.16 0.22 -0.04 2.15 2.47 1cneA1 MET 151 HB3 0.03 -0.11 0.04 -0.04 2.03 1.95 1cneA1 MET 151 HG2 -0.04 -0.03 0.04 -0.04 2.63 2.56 1cneA1 MET 151 HG3 0.02 -0.10 0.06 -0.04 2.56 2.50 1cneA1 MET 151 HE3 -0.20 -0.03 -0.09 -0.04 2.10 1.73 1cneA1 TYR 152 H 0.20 0.54 0.13 -0.55 8.29 8.60 1cneA1 TYR 152 HA 0.06 -0.06 0.37 -0.75 4.56 4.17 1cneA1 TYR 152 HB2 -0.04 -0.08 -0.01 -0.04 3.06 2.88 1cneA1 TYR 152 HB3 0.04 0.25 0.11 -0.04 2.98 3.34 1cneA1 TYR 152 HD2 -0.06 0.08 -0.11 -0.04 7.15 7.01 1cneA1 TYR 152 HE2 -0.22 0.01 -0.07 -0.04 6.85 6.53 1cneA1 GLN 153 H 0.26 0.40 -0.49 -0.55 8.47 8.09 1cneA1 GLN 153 HA 0.22 0.04 0.33 -0.75 4.36 4.19 1cneA1 GLN 153 HB2 0.17 0.08 0.09 -0.04 2.15 2.44 1cneA1 GLN 153 HB3 0.19 0.15 -0.11 -0.04 2.02 2.21 1cneA1 GLN 153 HG2 0.07 -0.02 -0.17 -0.04 2.40 2.24 1cneA1 GLN 153 HG3 0.09 -0.04 0.04 -0.04 2.39 2.44 1cneA1 GLN 153 HE21 0.05 0.11 0.00 -0.04 6.97 7.09 1cneA1 GLN 153 HE22 0.09 -0.04 0.05 -0.04 7.69 7.75 1cneA1 ILE 154 H 0.14 0.64 -0.39 -0.55 8.25 8.09 1cneA1 ILE 154 HA 0.04 0.12 0.81 -0.75 4.18 4.39 1cneA1 ILE 154 HB 0.04 -0.05 0.18 -0.04 1.89 2.03 1cneA1 ILE 154 HG12 0.06 -0.04 -0.11 -0.04 1.49 1.36 1cneA1 ILE 154 HG13 0.19 0.12 0.12 -0.04 1.21 1.59 1cneA1 ILE 154 HG23 -0.26 -0.01 -0.02 -0.04 0.93 0.60 1cneA1 ILE 154 HD13 0.27 -0.01 0.00 -0.04 0.88 1.10 1cneA1 ILE 155 H 0.06 0.39 0.05 -0.55 8.25 8.20 1cneA1 ILE 155 HA 0.03 0.01 0.18 -0.75 4.18 3.65 1cneA1 ILE 155 HB 0.04 -0.01 0.13 -0.04 1.89 2.02 1cneA1 ILE 155 HG12 0.07 0.02 -0.03 -0.04 1.49 1.51 1cneA1 ILE 155 HG13 0.05 0.04 0.01 -0.04 1.21 1.27 1cneA1 ILE 155 HG23 0.38 -0.00 -0.09 -0.04 0.93 1.18 1cneA1 ILE 155 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 1cneA1 GLN 156 H 0.04 0.39 0.07 -0.55 8.47 8.43 1cneA1 GLN 156 HA -0.43 -0.02 0.28 -0.75 4.36 3.43 1cneA1 GLN 156 HB2 0.33 -0.03 0.13 -0.04 2.15 2.54 1cneA1 GLN 156 HB3 0.12 0.12 0.09 -0.04 2.02 2.31 1cneA1 GLN 156 HG2 0.04 -0.01 -0.19 -0.04 2.40 2.20 1cneA1 GLN 156 HG3 0.18 -0.04 0.01 -0.04 2.39 2.50 1cneA1 GLN 156 HE21 0.52 0.01 -0.09 -0.04 6.97 7.38 1cneA1 GLN 156 HE22 0.69 -0.04 -0.02 -0.04 7.69 8.28 1cneA1 ALA 157 H 0.05 0.33 -0.32 -0.55 8.40 7.91 1cneA1 ALA 157 HA -0.00 -0.08 0.39 -0.75 4.34 3.90 1cneA1 ALA 157 HB3 0.08 0.07 0.20 -0.04 1.41 1.72 1cneA1 VAL 158 H 0.05 0.60 -0.04 -0.55 8.24 8.31 1cneA1 VAL 158 HA 0.13 -0.03 0.27 -0.75 4.13 3.74 1cneA1 VAL 158 HB -0.01 0.10 0.00 -0.04 2.12 2.17 1cneA1 VAL 158 HG13 0.08 -0.03 -0.05 -0.04 0.97 0.92 1cneA1 VAL 158 HG23 0.02 0.10 -0.16 -0.04 0.95 0.87 1cneA1 LEU 159 H -0.17 0.50 -0.31 -0.55 8.37 7.85 1cneA1 LEU 159 HA -0.30 0.01 0.72 -0.75 4.35 4.01 1cneA1 LEU 159 HB2 -0.51 0.08 -0.00 -0.04 1.64 1.17 1cneA1 LEU 159 HB3 -0.59 -0.04 0.07 -0.04 1.64 1.03 1cneA1 LEU 159 HG -0.25 -0.05 -0.13 -0.04 1.64 1.17 1cneA1 LEU 159 HD13 -0.29 -0.01 -0.07 -0.04 0.93 0.52 1cneA1 LEU 159 HD23 -0.09 0.07 -0.28 -0.04 0.89 0.55 1cneA1 ARG 160 H -0.15 0.63 0.05 -0.55 8.46 8.44 1cneA1 ARG 160 HA -0.14 0.06 0.77 -0.75 4.34 4.28 1cneA1 ARG 160 HB2 -0.08 -0.11 0.12 -0.04 1.90 1.79 1cneA1 ARG 160 HB3 -0.08 0.17 0.30 -0.04 1.80 2.15 1cneA1 ARG 160 HG2 -0.05 0.02 -0.01 -0.04 1.67 1.59 1cneA1 ARG 160 HG3 -0.06 0.02 -0.20 -0.04 1.67 1.39 1cneA1 ARG 160 HD2 -0.01 -0.06 0.02 -0.04 3.22 3.13 1cneA1 ARG 160 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1cneA1 ASP 161 H -0.09 0.60 0.13 -0.55 8.40 8.50 1cneA1 ASP 161 HA -0.08 0.04 0.32 -0.75 4.63 4.15 1cneA1 ASP 161 HB2 -0.09 0.03 0.07 -0.04 2.71 2.68 1cneA1 ASP 161 HB3 -0.08 0.06 0.05 -0.04 2.70 2.70 1cneA1 GLN 162 H -0.14 0.05 -1.35 -0.55 8.47 6.48 1cneA1 GLN 162 HA -0.11 -0.57 0.62 -0.75 4.36 3.54 1cneA1 GLN 162 HB2 -0.26 -0.04 0.05 -0.04 2.15 1.86 1cneA1 GLN 162 HB3 -0.27 0.18 -0.02 -0.04 2.02 1.87 1cneA1 GLN 162 HG2 -0.47 0.05 0.08 -0.04 2.40 2.02 1cneA1 GLN 162 HG3 -0.19 0.00 0.11 -0.04 2.39 2.27 1cneA1 GLN 162 HE21 -0.03 -0.14 0.10 -0.04 6.97 6.85 1cneA1 GLN 162 HE22 -0.17 0.11 0.04 -0.04 7.69 7.62 1cneA1 PRO 163 HA -0.06 -0.06 0.41 -0.51 4.44 4.22 1cneA1 PRO 163 HB2 0.01 0.03 0.24 -0.04 2.28 2.52 1cneA1 PRO 163 HB3 0.01 0.02 0.11 -0.04 2.02 2.13 1cneA1 PRO 163 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1cneA1 PRO 163 HG3 0.01 0.04 -0.01 -0.04 2.03 2.03 1cneA1 PRO 163 HD2 -0.02 0.04 0.24 -0.04 3.68 3.90 1cneA1 PRO 163 HD3 -0.03 0.21 0.13 -0.04 3.65 3.93 1cneA1 GLU 164 H -0.09 -0.10 0.31 -0.55 8.60 8.17 1cneA1 GLU 164 HA -0.11 0.17 0.53 -0.75 4.29 4.13 1cneA1 GLU 164 HB2 -0.08 0.06 -0.10 -0.04 2.09 1.93 1cneA1 GLU 164 HB3 -0.11 -0.01 -0.01 -0.04 1.99 1.81 1cneA1 GLU 164 HG2 -0.04 0.09 0.08 -0.04 2.34 2.42 1cneA1 GLU 164 HG3 -0.06 -0.05 0.02 -0.04 2.34 2.21 1cneA1 ASP 165 H -0.12 0.01 0.08 -0.55 8.40 7.82 1cneA1 ASP 165 HA -0.15 0.02 0.40 -0.75 4.63 4.15 1cneA1 ASP 165 HB2 -0.08 0.03 0.04 -0.04 2.71 2.66 1cneA1 ASP 165 HB3 -0.06 0.08 0.18 -0.04 2.70 2.86 1cneA1 HIS 166 H -0.03 -0.08 -0.05 -0.55 8.41 7.70 1cneA1 HIS 166 HA -0.04 0.02 0.24 -0.75 4.63 4.09 1cneA1 HIS 166 HB2 -0.01 0.00 0.03 -0.04 3.26 3.24 1cneA1 HIS 166 HB3 -0.03 -0.11 -0.13 -0.04 3.20 2.89 1cneA1 HIS 166 HD2 -0.01 -0.03 -0.16 -0.04 6.97 6.73 1cneA1 HIS 166 HE1 0.01 -0.07 -0.03 -0.04 7.75 7.62 1cneA1 THR 167 H 0.07 -0.05 -0.27 -0.55 8.28 7.48 1cneA1 THR 167 HA 0.13 0.15 0.71 -0.75 4.39 4.62 1cneA1 THR 167 HB 0.07 0.13 0.19 -0.04 4.32 4.66 1cneA1 THR 167 HG23 0.11 0.01 0.17 -0.04 1.22 1.48 1cneA1 GLU 168 H 0.05 0.28 0.18 -0.55 8.60 8.56 1cneA1 GLU 168 HA 0.10 0.57 1.06 -0.75 4.29 5.26 1cneA1 GLU 168 HB2 0.07 0.05 0.02 -0.04 2.09 2.18 1cneA1 GLU 168 HB3 0.01 -0.18 0.16 -0.04 1.99 1.94 1cneA1 GLU 168 HG2 0.12 -0.06 -0.26 -0.04 2.34 2.10 1cneA1 GLU 168 HG3 0.26 0.15 -0.06 -0.04 2.34 2.64 1cneA1 MET 169 H 0.15 0.59 0.32 -0.55 8.47 8.99 1cneA1 MET 169 HA 0.04 0.09 0.82 -0.75 4.52 4.71 1cneA1 MET 169 HB2 0.09 0.02 0.12 -0.04 2.15 2.35 1cneA1 MET 169 HB3 0.08 -0.09 -0.05 -0.04 2.03 1.92 1cneA1 MET 169 HG2 0.02 0.01 -0.06 -0.04 2.63 2.56 1cneA1 MET 169 HG3 0.04 0.08 -0.36 -0.04 2.56 2.28 1cneA1 MET 169 HE3 0.02 0.01 -0.14 -0.04 2.10 1.95 1cneA1 HIS 170 H 0.10 0.40 -0.05 -0.55 8.41 8.32 1cneA1 HIS 170 HA 0.08 0.18 0.95 -0.75 4.63 5.08 1cneA1 HIS 170 HB2 0.04 -0.06 0.35 -0.04 3.26 3.56 1cneA1 HIS 170 HB3 0.07 0.35 0.10 -0.04 3.20 3.67 1cneA1 HIS 170 HD2 0.06 -0.05 -0.82 -0.04 6.97 6.11 1cneA1 HIS 170 HE1 0.03 -0.05 -0.12 -0.04 7.75 7.56 1cneA1 LEU 171 H 0.13 0.48 0.04 -0.55 8.37 8.46 1cneA1 LEU 171 HA 0.05 -0.08 0.53 -0.75 4.35 4.10 1cneA1 LEU 171 HB2 0.05 -0.01 0.03 -0.04 1.64 1.67 1cneA1 LEU 171 HB3 0.02 0.02 0.09 -0.04 1.64 1.73 1cneA1 LEU 171 HG -0.06 -0.10 -0.01 -0.04 1.64 1.43 1cneA1 LEU 171 HD13 -0.02 0.06 0.07 -0.04 0.93 1.00 1cneA1 LEU 171 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 1cneA1 VAL 172 H 0.06 0.20 -0.31 -0.55 8.24 7.64 1cneA1 VAL 172 HA 0.27 0.17 0.51 -0.75 4.13 4.33 1cneA1 VAL 172 HB 0.10 -0.12 0.02 -0.04 2.12 2.08 1cneA1 VAL 172 HG13 0.25 -0.03 -0.19 -0.04 0.97 0.96 1cneA1 VAL 172 HG23 0.12 0.05 -0.33 -0.04 0.95 0.74 1cneA1 TYR 173 H -0.08 0.44 0.12 -0.55 8.29 8.22 1cneA1 TYR 173 HA -0.09 -0.03 0.56 -0.75 4.56 4.24 1cneA1 TYR 173 HB2 -0.44 -0.02 0.15 -0.04 3.06 2.70 1cneA1 TYR 173 HB3 -0.50 -0.01 0.24 -0.04 2.98 2.67 1cneA1 TYR 173 HD2 -0.04 0.00 0.00 -0.04 7.15 7.07 1cneA1 TYR 173 HE2 -0.02 -0.09 -0.12 -0.04 6.85 6.58 1cneA1 ALA 174 H 0.08 0.24 0.19 -0.55 8.40 8.37 1cneA1 ALA 174 HA 0.04 0.04 0.60 -0.75 4.34 4.26 1cneA1 ALA 174 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1cneA1 ASN 175 H -0.07 0.56 0.34 -0.55 8.53 8.81 1cneA1 ASN 175 HA -0.19 -0.07 0.75 -0.75 4.76 4.49 1cneA1 ASN 175 HB2 -0.51 0.05 -0.24 -0.04 2.88 2.13 1cneA1 ASN 175 HB3 -0.23 0.02 -0.06 -0.04 2.79 2.47 1cneA1 ASN 175 HD21 -0.17 -0.03 0.21 -0.04 7.03 6.99 1cneA1 ASN 175 HD22 -0.17 -0.29 0.35 -0.04 7.74 7.59 1cneA1 ARG 176 H -0.10 0.11 0.23 -0.55 8.46 8.14 1cneA1 ARG 176 HA -0.04 0.21 1.04 -0.75 4.34 4.80 1cneA1 ARG 176 HB2 -0.04 0.01 0.11 -0.04 1.90 1.94 1cneA1 ARG 176 HB3 -0.05 0.00 0.10 -0.04 1.80 1.81 1cneA1 ARG 176 HG2 -0.04 -0.08 0.13 -0.04 1.67 1.64 1cneA1 ARG 176 HG3 -0.03 0.03 0.07 -0.04 1.67 1.69 1cneA1 ARG 176 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.18 1cneA1 ARG 176 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1cneA1 THR 177 H -0.11 0.15 0.13 -0.55 8.28 7.91 1cneA1 THR 177 HA -0.14 0.33 0.73 -0.75 4.39 4.55 1cneA1 THR 177 HB -0.09 -0.05 0.03 -0.04 4.32 4.17 1cneA1 THR 177 HG23 -0.13 0.03 0.07 -0.04 1.22 1.15 1cneA1 GLU 178 H -0.26 0.30 0.15 -0.55 8.60 8.25 1cneA1 GLU 178 HA -0.41 0.17 0.34 -0.75 4.29 3.63 1cneA1 GLU 178 HB2 -0.65 0.12 0.12 -0.04 2.09 1.64 1cneA1 GLU 178 HB3 -0.28 -0.21 0.17 -0.04 1.99 1.63 1cneA1 GLU 178 HG2 -0.18 0.06 -0.31 -0.04 2.34 1.87 1cneA1 GLU 178 HG3 -0.47 0.09 -0.04 -0.04 2.34 1.87 1cneA1 ASP 179 H -0.13 0.04 -0.16 -0.55 8.40 7.60 1cneA1 ASP 179 HA -0.06 0.17 0.40 -0.75 4.63 4.38 1cneA1 ASP 179 HB2 -0.07 -0.07 0.06 -0.04 2.71 2.59 1cneA1 ASP 179 HB3 -0.06 0.03 -0.02 -0.04 2.70 2.62 1cneA1 ASP 180 H -0.10 0.16 -0.69 -0.55 8.40 7.22 1cneA1 ASP 180 HA -0.06 0.17 0.54 -0.75 4.63 4.52 1cneA1 ASP 180 HB2 -0.11 -0.16 0.22 -0.04 2.71 2.62 1cneA1 ASP 180 HB3 -0.09 0.01 0.19 -0.04 2.70 2.77 1cneA1 ILE 181 H -0.02 0.34 -0.65 -0.55 8.25 7.38 1cneA1 ILE 181 HA -0.01 0.15 0.79 -0.75 4.18 4.35 1cneA1 ILE 181 HB 0.10 0.03 0.11 -0.04 1.89 2.08 1cneA1 ILE 181 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.33 1cneA1 ILE 181 HG13 -0.05 0.10 -0.22 -0.04 1.21 0.99 1cneA1 ILE 181 HG23 0.45 -0.02 -0.10 -0.04 0.93 1.22 1cneA1 ILE 181 HD13 0.16 -0.01 -0.07 -0.04 0.88 0.92 1cneA1 LEU 182 H 0.09 0.21 -0.36 -0.55 8.37 7.76 1cneA1 LEU 182 HA 0.02 0.07 0.30 -0.75 4.35 3.98 1cneA1 LEU 182 HB2 0.22 0.01 0.11 -0.04 1.64 1.94 1cneA1 LEU 182 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1cneA1 LEU 182 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 1cneA1 LEU 182 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 1cneA1 LEU 182 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 1cneA1 LEU 183 H -0.01 0.10 -0.09 -0.55 8.37 7.83 1cneA1 LEU 183 HA -0.09 0.11 0.62 -0.75 4.35 4.23 1cneA1 LEU 183 HB2 -0.24 -0.00 0.12 -0.04 1.64 1.47 1cneA1 LEU 183 HB3 -0.17 -0.01 0.04 -0.04 1.64 1.46 1cneA1 LEU 183 HG -0.17 -0.03 -0.04 -0.04 1.64 1.35 1cneA1 LEU 183 HD13 -0.41 0.00 -0.03 -0.04 0.93 0.45 1cneA1 LEU 183 HD23 -0.25 0.02 -0.04 -0.04 0.89 0.58 1cneA1 ARG 184 H 0.01 0.50 -0.09 -0.55 8.46 8.33 1cneA1 ARG 184 HA 0.16 0.07 0.30 -0.75 4.34 4.12 1cneA1 ARG 184 HB2 0.04 0.31 0.17 -0.04 1.90 2.38 1cneA1 ARG 184 HB3 -0.01 -0.20 0.20 -0.04 1.80 1.75 1cneA1 ARG 184 HG2 0.03 0.01 0.02 -0.04 1.67 1.68 1cneA1 ARG 184 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 1cneA1 ARG 184 HD2 -0.11 0.05 -0.10 -0.04 3.22 3.02 1cneA1 ARG 184 HD3 -0.08 -0.09 -0.45 -0.04 3.22 2.56 1cneA1 ASP 185 H -0.03 0.20 0.06 -0.55 8.40 8.08 1cneA1 ASP 185 HA -0.04 0.09 0.17 -0.75 4.63 4.10 1cneA1 ASP 185 HB2 -0.04 0.02 -0.04 -0.04 2.71 2.61 1cneA1 ASP 185 HB3 -0.02 0.09 -0.04 -0.04 2.70 2.69 1cneA1 GLU 186 H -0.15 0.11 -0.28 -0.55 8.60 7.73 1cneA1 GLU 186 HA -0.45 0.07 0.32 -0.75 4.29 3.48 1cneA1 GLU 186 HB2 -0.22 -0.03 -0.07 -0.04 2.09 1.73 1cneA1 GLU 186 HB3 -0.46 0.06 0.03 -0.04 1.99 1.58 1cneA1 GLU 186 HG2 -0.10 0.01 -0.01 -0.04 2.34 2.20 1cneA1 GLU 186 HG3 -0.04 0.05 0.02 -0.04 2.34 2.32 1cneA1 LEU 187 H -0.19 0.14 -1.10 -0.55 8.37 6.67 1cneA1 LEU 187 HA -0.14 0.09 0.73 -0.75 4.35 4.28 1cneA1 LEU 187 HB2 -0.03 0.38 0.22 -0.04 1.64 2.16 1cneA1 LEU 187 HB3 0.11 -0.05 0.07 -0.04 1.64 1.74 1cneA1 LEU 187 HG -0.23 -0.03 -0.09 -0.04 1.64 1.25 1cneA1 LEU 187 HD13 -0.29 -0.00 0.01 -0.04 0.93 0.61 1cneA1 LEU 187 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1cneA1 ASP 188 H 0.01 0.79 0.22 -0.55 8.40 8.88 1cneA1 ASP 188 HA 0.06 0.08 0.07 -0.75 4.63 4.09 1cneA1 ASP 188 HB2 -0.09 -0.01 -0.20 -0.04 2.71 2.36 1cneA1 ASP 188 HB3 -0.07 -0.00 -0.00 -0.04 2.70 2.59 1cneA1 ARG 189 H 0.06 0.29 -0.79 -0.55 8.46 7.47 1cneA1 ARG 189 HA 0.07 0.09 0.64 -0.75 4.34 4.38 1cneA1 ARG 189 HB2 0.07 -0.07 0.03 -0.04 1.90 1.90 1cneA1 ARG 189 HB3 0.13 0.06 0.07 -0.04 1.80 2.02 1cneA1 ARG 189 HG2 0.26 0.04 -0.14 -0.04 1.67 1.79 1cneA1 ARG 189 HG3 0.10 -0.01 -0.01 -0.04 1.67 1.70 1cneA1 ARG 189 HD2 0.13 0.01 -0.03 -0.04 3.22 3.29 1cneA1 ARG 189 HD3 0.09 -0.02 -0.03 -0.04 3.22 3.23 1cneA1 TRP 190 H 0.39 0.10 -0.05 -0.55 7.97 7.86 1cneA1 TRP 190 HA 0.04 -0.03 0.24 -0.75 4.62 4.11 1cneA1 TRP 190 HB2 0.05 0.11 0.21 -0.04 3.23 3.56 1cneA1 TRP 190 HB3 0.09 0.00 0.05 -0.04 3.23 3.33 1cneA1 TRP 190 HD1 0.05 -0.12 0.04 -0.04 7.22 7.14 1cneA1 TRP 190 HE1 0.07 -0.08 0.03 -0.04 10.20 10.18 1cneA1 TRP 190 HE3 -0.06 -0.05 0.04 -0.04 7.59 7.48 1cneA1 TRP 190 HZ2 0.00 -0.06 0.03 -0.04 7.44 7.37 1cneA1 TRP 190 HZ3 -0.35 -0.12 -0.03 -0.04 7.13 6.58 1cneA1 TRP 190 HH2 -0.60 -0.06 0.08 -0.04 7.19 6.57 1cneA1 ALA 191 H 0.34 0.35 0.07 -0.55 8.40 8.62 1cneA1 ALA 191 HA 0.21 0.27 0.50 -0.75 4.34 4.57 1cneA1 ALA 191 HB3 0.19 0.01 0.06 -0.04 1.41 1.64 1cneA1 ALA 192 H 0.10 0.52 -0.34 -0.55 8.40 8.14 1cneA1 ALA 192 HA 0.05 0.11 0.67 -0.75 4.34 4.42 1cneA1 ALA 192 HB3 0.04 0.00 -0.03 -0.04 1.41 1.38 1cneA1 GLU 193 H -0.03 0.35 0.19 -0.55 8.60 8.57 1cneA1 GLU 193 HA -0.11 0.04 0.42 -0.75 4.29 3.88 1cneA1 GLU 193 HB2 -0.34 0.08 0.09 -0.04 2.09 1.88 1cneA1 GLU 193 HB3 -0.41 -0.03 0.11 -0.04 1.99 1.63 1cneA1 GLU 193 HG2 -0.09 -0.01 0.04 -0.04 2.34 2.23 1cneA1 GLU 193 HG3 -0.06 0.03 0.04 -0.04 2.34 2.31 1cneA1 TYR 194 H 0.04 0.17 -0.28 -0.55 8.29 7.66 1cneA1 TYR 194 HA 0.01 0.16 0.74 -0.75 4.56 4.71 1cneA1 TYR 194 HB2 0.00 -0.01 0.03 -0.04 3.06 3.04 1cneA1 TYR 194 HB3 -0.01 -0.07 -0.02 -0.04 2.98 2.85 1cneA1 TYR 194 HD2 -0.11 -0.03 0.02 -0.04 7.15 6.99 1cneA1 TYR 194 HE2 -0.15 -0.03 -0.00 -0.04 6.85 6.63 1cneA1 PRO 195 HA 0.09 0.25 0.35 -0.51 4.44 4.62 1cneA1 PRO 195 HB2 0.05 -0.06 0.16 -0.04 2.28 2.38 1cneA1 PRO 195 HB3 0.05 0.12 0.07 -0.04 2.02 2.22 1cneA1 PRO 195 HG2 0.06 -0.06 0.11 -0.04 2.03 2.10 1cneA1 PRO 195 HG3 0.05 0.10 0.05 -0.04 2.03 2.19 1cneA1 PRO 195 HD2 0.16 0.04 -0.01 -0.04 3.68 3.82 1cneA1 PRO 195 HD3 0.12 0.34 -0.04 -0.04 3.65 4.02 1cneA1 ASP 196 H 0.06 0.12 0.07 -0.55 8.40 8.10 1cneA1 ASP 196 HA 0.06 0.03 0.29 -0.75 4.63 4.25 1cneA1 ASP 196 HB2 0.02 0.09 -0.10 -0.04 2.71 2.67 1cneA1 ASP 196 HB3 0.02 -0.02 0.08 -0.04 2.70 2.74 1cneA1 ARG 197 H 0.09 -0.16 -1.15 -0.55 8.46 6.68 1cneA1 ARG 197 HA 0.06 0.38 0.53 -0.75 4.34 4.55 1cneA1 ARG 197 HB2 0.10 0.00 -0.15 -0.04 1.90 1.81 1cneA1 ARG 197 HB3 -0.01 -0.03 -0.09 -0.04 1.80 1.62 1cneA1 ARG 197 HG2 0.05 -0.08 -0.14 -0.04 1.67 1.46 1cneA1 ARG 197 HG3 -0.16 -0.02 -0.05 -0.04 1.67 1.40 1cneA1 ARG 197 HD2 -0.04 -0.15 -0.01 -0.04 3.22 2.99 1cneA1 ARG 197 HD3 -0.00 0.15 -0.05 -0.04 3.22 3.28 1cneA1 LEU 198 H 0.12 0.41 0.14 -0.55 8.37 8.50 1cneA1 LEU 198 HA 0.13 0.08 1.13 -0.75 4.35 4.95 1cneA1 LEU 198 HB2 0.12 -0.04 -0.10 -0.04 1.64 1.58 1cneA1 LEU 198 HB3 0.17 0.03 0.07 -0.04 1.64 1.87 1cneA1 LEU 198 HG 0.14 0.04 -0.53 -0.04 1.64 1.25 1cneA1 LEU 198 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 1cneA1 LEU 198 HD23 0.21 -0.05 -0.07 -0.04 0.89 0.94 1cneA1 LYS 199 H 0.15 0.72 0.36 -0.55 8.42 9.10 1cneA1 LYS 199 HA 0.10 0.14 0.94 -0.75 4.32 4.75 1cneA1 LYS 199 HB2 0.08 0.14 0.35 -0.04 1.87 2.39 1cneA1 LYS 199 HB3 -0.00 0.00 0.11 -0.04 1.79 1.86 1cneA1 LYS 199 HG2 -0.01 0.00 -0.03 -0.04 1.46 1.37 1cneA1 LYS 199 HG3 -0.01 0.04 -0.27 -0.04 1.46 1.18 1cneA1 LYS 199 HD2 -1.31 -0.00 -0.12 -0.04 1.69 0.21 1cneA1 LYS 199 HD3 -0.34 -0.02 -0.06 -0.04 1.68 1.22 1cneA1 LYS 199 HE2 -0.20 -0.05 -0.08 -0.04 2.99 2.63 1cneA1 LYS 199 HE3 -0.08 -0.01 -0.08 -0.04 2.99 2.79 1cneA1 VAL 200 H 0.16 0.22 0.15 -0.55 8.24 8.22 1cneA1 VAL 200 HA 0.06 0.03 0.65 -0.75 4.13 4.12 1cneA1 VAL 200 HB 0.34 -0.09 -0.02 -0.04 2.12 2.30 1cneA1 VAL 200 HG13 0.17 0.00 -0.12 -0.04 0.97 0.98 1cneA1 VAL 200 HG23 0.26 0.03 -0.11 -0.04 0.95 1.09 1cneA1 TRP 201 H -0.28 0.11 0.03 -0.55 7.97 7.28 1cneA1 TRP 201 HA 0.07 0.07 0.46 -0.75 4.62 4.47 1cneA1 TRP 201 HB2 -0.23 0.23 -0.09 -0.04 3.23 3.09 1cneA1 TRP 201 HB3 -0.12 0.00 0.03 -0.04 3.23 3.10 1cneA1 TRP 201 HD1 0.02 -0.09 -0.39 -0.04 7.22 6.71 1cneA1 TRP 201 HE1 0.17 -0.10 -0.22 -0.04 10.20 10.02 1cneA1 TRP 201 HE3 -0.25 0.15 0.10 -0.04 7.59 7.55 1cneA1 TRP 201 HZ2 0.24 -0.04 -0.02 -0.04 7.44 7.58 1cneA1 TRP 201 HZ3 0.00 0.03 0.02 -0.04 7.13 7.14 1cneA1 TRP 201 HH2 0.10 0.11 0.03 -0.04 7.19 7.39 1cneA1 TYR 202 H -1.33 0.21 0.11 -0.55 8.29 6.74 1cneA1 TYR 202 HA -0.17 0.32 0.95 -0.75 4.56 4.91 1cneA1 TYR 202 HB2 -0.68 -0.04 0.07 -0.04 3.06 2.36 1cneA1 TYR 202 HB3 -0.08 0.06 -0.01 -0.04 2.98 2.92 1cneA1 TYR 202 HD2 -0.53 -0.02 -0.12 -0.04 7.15 6.44 1cneA1 TYR 202 HE2 -0.13 0.04 -0.12 -0.04 6.85 6.60 1cneA1 VAL 203 H 0.07 0.52 0.15 -0.55 8.24 8.43 1cneA1 VAL 203 HA 0.35 0.18 0.75 -0.75 4.13 4.65 1cneA1 VAL 203 HB 0.20 -0.03 0.01 -0.04 2.12 2.25 1cneA1 VAL 203 HG13 0.27 0.03 -0.42 -0.04 0.97 0.81 1cneA1 VAL 203 HG23 0.65 -0.00 -0.29 -0.04 0.95 1.26 1cneA1 ILE 204 H 0.20 0.32 -0.07 -0.55 8.25 8.14 1cneA1 ILE 204 HA 0.01 0.26 0.75 -0.75 4.18 4.44 1cneA1 ILE 204 HB -0.22 0.03 -0.34 -0.04 1.89 1.31 1cneA1 ILE 204 HG12 -0.17 0.02 -0.40 -0.04 1.49 0.90 1cneA1 ILE 204 HG13 -0.22 0.12 0.07 -0.04 1.21 1.14 1cneA1 ILE 204 HG23 -0.15 -0.01 -0.67 -0.04 0.93 0.06 1cneA1 ILE 204 HD13 -1.33 -0.02 -0.12 -0.04 0.88 -0.64 1cneA1 ASP 205 H 0.01 0.27 0.20 -0.55 8.40 8.33 1cneA1 ASP 205 HA 0.08 -0.07 0.33 -0.75 4.63 4.21 1cneA1 ASP 205 HB2 -0.02 0.21 0.31 -0.04 2.71 3.17 1cneA1 ASP 205 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.58 1cneA1 GLN 206 H -0.07 0.29 0.16 -0.55 8.47 8.30 1cneA1 GLN 206 HA -0.05 0.17 0.78 -0.75 4.36 4.50 1cneA1 GLN 206 HB2 -0.05 0.04 0.08 -0.04 2.15 2.18 1cneA1 GLN 206 HB3 -0.08 -0.14 0.14 -0.04 2.02 1.89 1cneA1 GLN 206 HG2 -0.06 -0.02 -0.11 -0.04 2.40 2.16 1cneA1 GLN 206 HG3 -0.04 0.07 0.01 -0.04 2.39 2.39 1cneA1 GLN 206 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.89 1cneA1 GLN 206 HE22 -0.05 0.02 -0.05 -0.04 7.69 7.56 1cneA1 VAL 207 H -0.09 0.28 0.01 -0.55 8.24 7.89 1cneA1 VAL 207 HA -0.34 0.05 0.79 -0.75 4.13 3.88 1cneA1 VAL 207 HB -0.09 0.04 0.12 -0.04 2.12 2.15 1cneA1 VAL 207 HG13 -0.13 -0.01 -0.19 -0.04 0.97 0.60 1cneA1 VAL 207 HG23 -0.33 0.05 -0.17 -0.04 0.95 0.46 1cneA1 LYS 208 H -0.17 0.05 -0.06 -0.55 8.42 7.69 1cneA1 LYS 208 HA -0.07 0.08 0.32 -0.75 4.32 3.90 1cneA1 LYS 208 HB2 -0.10 -0.06 0.06 -0.04 1.87 1.74 1cneA1 LYS 208 HB3 -0.06 0.08 -0.03 -0.04 1.79 1.74 1cneA1 LYS 208 HG2 -0.07 0.08 0.01 -0.04 1.46 1.44 1cneA1 LYS 208 HG3 -0.12 -0.13 0.05 -0.04 1.46 1.22 1cneA1 LYS 208 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.56 1cneA1 LYS 208 HD3 -0.06 0.10 -0.01 -0.04 1.68 1.68 1cneA1 LYS 208 HE2 -0.09 -0.26 0.00 -0.04 2.99 2.60 1cneA1 LYS 208 HE3 -0.06 0.08 -0.01 -0.04 2.99 2.96 1cneA1 ARG 209 H -0.09 0.06 -0.20 -0.55 8.46 7.67 1cneA1 ARG 209 HA -0.02 0.38 1.16 -0.75 4.34 5.11 1cneA1 ARG 209 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 1cneA1 ARG 209 HB3 0.01 -0.05 0.03 -0.04 1.80 1.74 1cneA1 ARG 209 HG2 -0.00 0.00 -0.01 -0.04 1.67 1.62 1cneA1 ARG 209 HG3 -0.02 0.19 -0.08 -0.04 1.67 1.72 1cneA1 ARG 209 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.14 1cneA1 ARG 209 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.16 1cneA1 PRO 210 HA 0.06 0.04 0.45 -0.51 4.44 4.49 1cneA1 PRO 210 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 1cneA1 PRO 210 HB3 0.04 0.07 0.11 -0.04 2.02 2.19 1cneA1 PRO 210 HG2 0.00 0.05 0.08 -0.04 2.03 2.13 1cneA1 PRO 210 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 1cneA1 PRO 210 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 1cneA1 PRO 210 HD3 -0.02 0.40 -0.33 -0.04 3.65 3.66 1cneA1 GLU 211 H 0.02 0.12 -0.29 -0.55 8.60 7.91 1cneA1 GLU 211 HA 0.03 0.13 0.24 -0.75 4.29 3.93 1cneA1 GLU 211 HB2 0.02 0.06 0.04 -0.04 2.09 2.16 1cneA1 GLU 211 HB3 0.01 -0.00 0.04 -0.04 1.99 2.00 1cneA1 GLU 211 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 1cneA1 GLU 211 HG3 0.01 -0.20 -0.15 -0.04 2.34 1.97 1cneA1 GLU 212 H 0.06 0.44 -0.59 -0.55 8.60 7.96 1cneA1 GLU 212 HA 0.04 0.09 0.71 -0.75 4.29 4.38 1cneA1 GLU 212 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 1cneA1 GLU 212 HB3 0.15 0.01 -0.04 -0.04 1.99 2.07 1cneA1 GLU 212 HG2 0.08 -0.06 -0.01 -0.04 2.34 2.31 1cneA1 GLU 212 HG3 0.07 0.04 0.03 -0.04 2.34 2.44 1cneA1 GLY 213 H 0.12 0.07 -0.11 -0.55 8.43 7.96 1cneA1 GLY 213 HA2 0.09 0.12 0.39 -0.51 4.01 4.10 1cneA1 GLY 213 HA3 0.05 0.16 0.77 -0.51 4.01 4.48 1cneA1 TRP 214 H 0.28 0.14 0.19 -0.55 7.97 8.03 1cneA1 TRP 214 HA -0.01 0.08 0.57 -0.75 4.62 4.51 1cneA1 TRP 214 HB2 0.01 -0.08 0.05 -0.04 3.23 3.17 1cneA1 TRP 214 HB3 0.02 0.05 0.03 -0.04 3.23 3.29 1cneA1 TRP 214 HD1 0.05 0.10 -0.28 -0.04 7.22 7.05 1cneA1 TRP 214 HE1 0.04 0.37 -0.41 -0.04 10.20 10.16 1cneA1 TRP 214 HE3 0.00 0.02 -0.14 -0.04 7.59 7.43 1cneA1 TRP 214 HZ2 -0.11 0.03 -0.23 -0.04 7.44 7.09 1cneA1 TRP 214 HZ3 -0.04 0.02 -0.06 -0.04 7.13 7.00 1cneA1 TRP 214 HH2 -0.18 0.01 -0.07 -0.04 7.19 6.90 1cneA1 LYS 215 H -1.01 0.02 0.21 -0.55 8.42 7.09 1cneA1 LYS 215 HA -0.19 0.20 0.88 -0.75 4.32 4.46 1cneA1 LYS 215 HB2 -0.32 -0.00 0.11 -0.04 1.87 1.61 1cneA1 LYS 215 HB3 -0.27 0.04 -0.11 -0.04 1.79 1.40 1cneA1 LYS 215 HG2 -0.65 0.02 0.02 -0.04 1.46 0.81 1cneA1 LYS 215 HG3 -1.30 -0.01 -0.17 -0.04 1.46 -0.06 1cneA1 LYS 215 HD2 -0.41 -0.00 -0.03 -0.04 1.69 1.20 1cneA1 LYS 215 HD3 -0.30 0.01 -0.03 -0.04 1.68 1.32 1cneA1 LYS 215 HE2 -0.39 0.01 -0.03 -0.04 2.99 2.54 1cneA1 LYS 215 HE3 -0.70 -0.01 -0.05 -0.04 2.99 2.19 1cneA1 TYR 216 H -1.66 -0.12 0.09 -0.55 8.29 6.05 1cneA1 TYR 216 HA -0.77 0.15 0.68 -0.75 4.56 3.87 1cneA1 TYR 216 HB2 -1.04 -0.05 0.09 -0.04 3.06 2.02 1cneA1 TYR 216 HB3 -1.05 0.30 0.37 -0.04 2.98 2.55 1cneA1 TYR 216 HD2 -1.87 -0.02 0.05 -0.04 7.15 5.27 1cneA1 TYR 216 HE2 -0.45 0.06 -0.05 -0.04 6.85 6.37 1cneA1 SER 217 H 0.07 0.21 0.18 -0.55 8.46 8.37 1cneA1 SER 217 HA 0.53 0.11 0.31 -0.75 4.49 4.68 1cneA1 SER 217 HB2 0.86 -0.01 0.01 -0.04 3.95 4.76 1cneA1 SER 217 HB3 0.47 -0.05 -0.12 -0.04 3.93 4.19 1cneA1 VAL 218 H 0.30 0.17 0.04 -0.55 8.24 8.20 1cneA1 VAL 218 HA 0.17 0.23 0.91 -0.75 4.13 4.70 1cneA1 VAL 218 HB 0.17 -0.05 0.16 -0.04 2.12 2.37 1cneA1 VAL 218 HG13 0.06 0.01 -0.08 -0.04 0.97 0.91 1cneA1 VAL 218 HG23 0.30 0.02 -0.14 -0.04 0.95 1.10 1cneA1 GLY 219 H 0.15 0.12 -0.46 -0.55 8.43 7.69 1cneA1 GLY 219 HA2 0.19 0.02 0.22 -0.51 4.01 3.93 1cneA1 GLY 219 HA3 0.18 0.14 0.66 -0.51 4.01 4.49 1cneA1 PHE 220 H 0.22 0.20 0.06 -0.55 8.34 8.26 1cneA1 PHE 220 HA 0.08 0.22 0.82 -0.75 4.62 4.99 1cneA1 PHE 220 HB2 0.06 -0.02 0.12 -0.04 3.15 3.26 1cneA1 PHE 220 HB3 0.04 0.01 -0.08 -0.04 3.06 2.99 1cneA1 PHE 220 HD2 0.05 -0.04 -0.04 -0.04 7.28 7.21 1cneA1 PHE 220 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 1cneA1 PHE 220 HZ 0.02 0.00 -0.04 -0.04 7.32 7.25 1cneA1 VAL 221 H 0.25 0.15 0.09 -0.55 8.24 8.18 1cneA1 VAL 221 HA 0.05 -0.02 0.45 -0.75 4.13 3.85 1cneA1 VAL 221 HB 0.06 0.03 -0.13 -0.04 2.12 2.04 1cneA1 VAL 221 HG13 0.12 0.01 -0.03 -0.04 0.97 1.03 1cneA1 VAL 221 HG23 0.15 0.00 0.13 -0.04 0.95 1.20 1cneA1 THR 222 H -0.04 0.19 0.22 -0.55 8.28 8.10 1cneA1 THR 222 HA -0.10 0.17 0.73 -0.75 4.39 4.43 1cneA1 THR 222 HB -0.11 -0.09 0.00 -0.04 4.32 4.08 1cneA1 THR 222 HG23 -0.37 0.04 -0.19 -0.04 1.22 0.65 1cneA1 GLU 223 H -0.05 0.20 0.10 -0.55 8.60 8.31 1cneA1 GLU 223 HA -0.04 0.10 0.20 -0.75 4.29 3.81 1cneA1 GLU 223 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1cneA1 GLU 223 HB3 -0.04 -0.03 0.07 -0.04 1.99 1.96 1cneA1 GLU 223 HG2 -0.03 0.02 -0.21 -0.04 2.34 2.08 1cneA1 GLU 223 HG3 -0.02 0.08 -0.07 -0.04 2.34 2.29 1cneA1 ALA 224 H -0.06 0.04 -0.29 -0.55 8.40 7.54 1cneA1 ALA 224 HA -0.09 0.08 0.25 -0.75 4.34 3.83 1cneA1 ALA 224 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 1cneA1 VAL 225 H -0.07 0.19 -0.23 -0.55 8.24 7.58 1cneA1 VAL 225 HA -0.23 0.14 0.55 -0.75 4.13 3.83 1cneA1 VAL 225 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 1cneA1 VAL 225 HG13 0.13 0.01 -0.07 -0.04 0.97 0.99 1cneA1 VAL 225 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.92 1cneA1 LEU 226 H -0.07 0.45 -0.13 -0.55 8.37 8.07 1cneA1 LEU 226 HA -0.06 0.09 0.07 -0.75 4.35 3.70 1cneA1 LEU 226 HB2 -0.03 -0.12 -0.22 -0.04 1.64 1.23 1cneA1 LEU 226 HB3 -0.04 0.03 -0.09 -0.04 1.64 1.50 1cneA1 LEU 226 HG -0.03 0.08 -0.12 -0.04 1.64 1.52 1cneA1 LEU 226 HD13 0.02 -0.02 -0.24 -0.04 0.93 0.65 1cneA1 LEU 226 HD23 -0.00 -0.02 -0.23 -0.04 0.89 0.59 1cneA1 ARG 227 H -0.16 0.12 -0.91 -0.55 8.46 6.96 1cneA1 ARG 227 HA -0.06 0.12 0.67 -0.75 4.34 4.31 1cneA1 ARG 227 HB2 -0.12 0.02 0.07 -0.04 1.90 1.83 1cneA1 ARG 227 HB3 -0.10 -0.05 -0.09 -0.04 1.80 1.52 1cneA1 ARG 227 HG2 -0.05 0.01 -0.20 -0.04 1.67 1.38 1cneA1 ARG 227 HG3 -0.05 -0.12 -0.13 -0.04 1.67 1.33 1cneA1 ARG 227 HD2 -0.04 -0.05 -0.06 -0.04 3.22 3.04 1cneA1 ARG 227 HD3 -0.03 0.13 0.01 -0.04 3.22 3.30 1cneA1 GLU 228 H -0.33 0.32 0.08 -0.55 8.60 8.13 1cneA1 GLU 228 HA -0.20 0.09 0.80 -0.75 4.29 4.23 1cneA1 GLU 228 HB2 -0.47 0.02 0.21 -0.04 2.09 1.82 1cneA1 GLU 228 HB3 -0.35 -0.01 0.08 -0.04 1.99 1.67 1cneA1 GLU 228 HG2 -0.12 0.04 0.01 -0.04 2.34 2.23 1cneA1 GLU 228 HG3 -0.15 -0.04 -0.03 -0.04 2.34 2.07 1cneA1 HIS 229 H -0.11 0.15 0.02 -0.55 8.41 7.93 1cneA1 HIS 229 HA -0.16 -0.03 0.15 -0.75 4.63 3.83 1cneA1 HIS 229 HB2 -0.31 0.19 0.10 -0.04 3.26 3.20 1cneA1 HIS 229 HB3 -0.21 -0.04 0.06 -0.04 3.20 2.97 1cneA1 HIS 229 HD2 -1.38 -0.17 0.03 -0.04 6.97 5.41 1cneA1 HIS 229 HE1 -0.79 -0.05 -0.06 -0.04 7.75 6.80 1cneA1 VAL 230 H 0.01 0.28 -0.20 -0.55 8.24 7.78 1cneA1 VAL 230 HA 0.20 0.16 0.79 -0.75 4.13 4.53 1cneA1 VAL 230 HB 0.00 0.25 -0.11 -0.04 2.12 2.23 1cneA1 VAL 230 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 1cneA1 VAL 230 HG23 0.02 -0.05 -0.35 -0.04 0.95 0.53 1cneA1 PRO 231 HA 0.10 0.07 0.63 -0.51 4.44 4.74 1cneA1 PRO 231 HB2 -0.04 0.08 0.05 -0.04 2.28 2.32 1cneA1 PRO 231 HB3 -0.05 -0.04 0.04 -0.04 2.02 1.93 1cneA1 PRO 231 HG2 -0.01 0.05 -0.19 -0.04 2.03 1.85 1cneA1 PRO 231 HG3 -0.37 0.08 -0.11 -0.04 2.03 1.58 1cneA1 PRO 231 HD2 0.03 0.07 0.20 -0.04 3.68 3.93 1cneA1 PRO 231 HD3 -0.07 0.10 0.07 -0.04 3.65 3.71 1cneA1 GLU 232 H 0.02 0.03 0.12 -0.55 8.60 8.22 1cneA1 GLU 232 HA 0.06 0.18 0.59 -0.75 4.29 4.36 1cneA1 GLU 232 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1cneA1 GLU 232 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.92 1cneA1 GLU 232 HG2 -0.05 -0.02 -0.11 -0.04 2.34 2.11 1cneA1 GLU 232 HG3 0.00 0.09 0.09 -0.04 2.34 2.48 1cneA1 GLY 233 H -0.07 0.35 0.21 -0.55 8.43 8.37 1cneA1 GLY 233 HA2 -0.79 0.13 0.62 -0.51 4.01 3.46 1cneA1 GLY 233 HA3 -0.97 -0.05 0.41 -0.51 4.01 2.89 1cneA1 GLY 234 H -0.13 0.64 0.24 -0.55 8.43 8.64 1cneA1 GLY 234 HA2 -0.06 -0.00 0.28 -0.51 4.01 3.72 1cneA1 GLY 234 HA3 -0.08 -0.01 0.26 -0.51 4.01 3.67 1cneA1 ASP 235 H -0.08 0.29 0.21 -0.55 8.40 8.27 1cneA1 ASP 235 HA -0.07 0.07 0.74 -0.75 4.63 4.62 1cneA1 ASP 235 HB2 -0.04 0.00 0.16 -0.04 2.71 2.80 1cneA1 ASP 235 HB3 -0.03 -0.00 0.05 -0.04 2.70 2.67 1cneA1 ASP 236 H -0.09 0.10 0.05 -0.55 8.40 7.92 1cneA1 ASP 236 HA -0.06 -0.01 0.32 -0.75 4.63 4.13 1cneA1 ASP 236 HB2 -0.06 0.26 0.60 -0.04 2.71 3.47 1cneA1 ASP 236 HB3 -0.04 -0.09 0.26 -0.04 2.70 2.78 1cneA1 THR 237 H -0.20 0.25 0.01 -0.55 8.28 7.79 1cneA1 THR 237 HA -0.12 0.16 1.11 -0.75 4.39 4.79 1cneA1 THR 237 HB -0.24 0.13 0.16 -0.04 4.32 4.32 1cneA1 THR 237 HG23 -0.12 -0.02 -0.22 -0.04 1.22 0.83 1cneA1 LEU 238 H -0.12 0.22 0.15 -0.55 8.37 8.08 1cneA1 LEU 238 HA -0.05 0.12 0.72 -0.75 4.35 4.39 1cneA1 LEU 238 HB2 -0.23 -0.02 -0.05 -0.04 1.64 1.29 1cneA1 LEU 238 HB3 -0.31 -0.01 0.01 -0.04 1.64 1.30 1cneA1 LEU 238 HG -0.31 0.03 -0.10 -0.04 1.64 1.22 1cneA1 LEU 238 HD13 -0.19 0.00 0.01 -0.04 0.93 0.71 1cneA1 LEU 238 HD23 -1.23 -0.00 -0.07 -0.04 0.89 -0.45 1cneA1 ALA 239 H -0.08 0.36 0.23 -0.55 8.40 8.35 1cneA1 ALA 239 HA -0.14 0.20 1.09 -0.75 4.34 4.74 1cneA1 ALA 239 HB3 -0.39 0.00 0.04 -0.04 1.41 1.02 1cneA1 LEU 240 H -0.16 0.56 0.28 -0.55 8.37 8.50 1cneA1 LEU 240 HA -0.10 0.23 0.85 -0.75 4.35 4.57 1cneA1 LEU 240 HB2 -0.03 -0.06 0.10 -0.04 1.64 1.62 1cneA1 LEU 240 HB3 0.12 0.02 0.08 -0.04 1.64 1.82 1cneA1 LEU 240 HG -0.14 -0.06 -0.65 -0.04 1.64 0.75 1cneA1 LEU 240 HD13 -0.11 0.01 -0.10 -0.04 0.93 0.69 1cneA1 LEU 240 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 1cneA1 ALA 241 H -0.42 0.16 -0.08 -0.55 8.40 7.51 1cneA1 ALA 241 HA -0.15 0.08 0.04 -0.75 4.34 3.56 1cneA1 ALA 241 HB3 -0.06 -0.00 0.05 -0.04 1.41 1.36 1cneA1 SER 242 H -0.05 0.37 0.08 -0.55 8.46 8.32 1cneA1 SER 242 HA -0.10 -0.15 0.62 -0.75 4.49 4.10 1cneA1 SER 242 HB2 -0.45 0.25 -0.18 -0.04 3.95 3.53 1cneA1 SER 242 HB3 -0.16 -0.04 0.12 -0.04 3.93 3.81 1cneA1 GLY 243 H 0.00 0.18 0.09 -0.55 8.43 8.15 1cneA1 GLY 243 HA2 -0.00 0.14 0.37 -0.51 4.01 4.02 1cneA1 GLY 243 HA3 0.02 0.13 0.39 -0.51 4.01 4.04 1cneA1 PRO 244 HA 0.01 0.09 0.39 -0.51 4.44 4.42 1cneA1 PRO 244 HB2 0.03 -0.09 0.01 -0.04 2.28 2.20 1cneA1 PRO 244 HB3 0.03 0.06 0.11 -0.04 2.02 2.17 1cneA1 PRO 244 HG2 0.03 0.00 0.05 -0.04 2.03 2.07 1cneA1 PRO 244 HG3 0.02 0.02 0.04 -0.04 2.03 2.08 1cneA1 PRO 244 HD2 0.01 0.17 0.13 -0.04 3.68 3.96 1cneA1 PRO 244 HD3 0.02 0.10 0.12 -0.04 3.65 3.84 1cneA1 PRO 245 HA -0.05 0.12 0.34 -0.51 4.44 4.34 1cneA1 PRO 245 HB2 -0.01 0.01 0.10 -0.04 2.28 2.33 1cneA1 PRO 245 HB3 -0.04 0.03 0.08 -0.04 2.02 2.04 1cneA1 PRO 245 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 1cneA1 PRO 245 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 1cneA1 PRO 245 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 1cneA1 PRO 245 HD3 0.00 0.13 0.18 -0.04 3.65 3.92 1cneA1 PRO 246 HA -0.27 0.02 0.46 -0.51 4.44 4.14 1cneA1 PRO 246 HB2 0.33 0.04 0.02 -0.04 2.28 2.63 1cneA1 PRO 246 HB3 0.30 0.05 0.09 -0.04 2.02 2.42 1cneA1 PRO 246 HG2 0.08 0.03 -0.01 -0.04 2.03 2.09 1cneA1 PRO 246 HG3 0.10 0.07 0.01 -0.04 2.03 2.17 1cneA1 PRO 246 HD2 0.03 -0.01 -0.38 -0.04 3.68 3.27 1cneA1 PRO 246 HD3 0.04 0.14 0.04 -0.04 3.65 3.84 1cneA1 MET 247 H 0.04 0.37 -0.35 -0.55 8.47 7.98 1cneA1 MET 247 HA 0.12 -0.02 0.21 -0.75 4.52 4.08 1cneA1 MET 247 HB2 0.06 -0.12 0.05 -0.04 2.15 2.09 1cneA1 MET 247 HB3 0.04 0.17 -0.01 -0.04 2.03 2.19 1cneA1 MET 247 HG2 0.12 0.03 0.08 -0.04 2.63 2.82 1cneA1 MET 247 HG3 0.08 -0.09 0.02 -0.04 2.56 2.53 1cneA1 MET 247 HE3 0.08 0.04 0.06 -0.04 2.10 2.24 1cneA1 ILE 248 H -0.13 0.21 -1.44 -0.55 8.25 6.34 1cneA1 ILE 248 HA -0.04 0.06 0.45 -0.75 4.18 3.90 1cneA1 ILE 248 HB -0.10 0.16 -0.01 -0.04 1.89 1.90 1cneA1 ILE 248 HG12 0.05 0.09 -0.09 -0.04 1.49 1.49 1cneA1 ILE 248 HG13 0.00 0.09 -0.93 -0.04 1.21 0.33 1cneA1 ILE 248 HG23 -0.19 -0.02 -0.15 -0.04 0.93 0.52 1cneA1 ILE 248 HD13 0.04 -0.07 -0.14 -0.04 0.88 0.66 1cneA1 GLN 249 H -0.37 0.49 0.25 -0.55 8.47 8.30 1cneA1 GLN 249 HA -0.34 0.07 0.34 -0.75 4.36 3.67 1cneA1 GLN 249 HB2 -0.57 0.05 0.11 -0.04 2.15 1.69 1cneA1 GLN 249 HB3 -2.12 -0.04 0.17 -0.04 2.02 -0.01 1cneA1 GLN 249 HG2 -0.36 0.00 -0.04 -0.04 2.40 1.96 1cneA1 GLN 249 HG3 -0.26 0.02 0.04 -0.04 2.39 2.15 1cneA1 GLN 249 HE21 0.06 -0.00 -0.01 -0.04 6.97 6.97 1cneA1 GLN 249 HE22 -0.21 0.00 -0.02 -0.04 7.69 7.42 1cneA1 PHE 250 H -0.56 0.40 0.08 -0.55 8.34 7.70 1cneA1 PHE 250 HA 0.01 0.24 1.04 -0.75 4.62 5.16 1cneA1 PHE 250 HB2 0.07 0.03 -0.02 -0.04 3.15 3.20 1cneA1 PHE 250 HB3 0.04 0.00 0.11 -0.04 3.06 3.17 1cneA1 PHE 250 HD2 0.02 0.06 -0.05 -0.04 7.28 7.28 1cneA1 PHE 250 HE2 0.01 -0.01 0.02 -0.04 7.38 7.35 1cneA1 PHE 250 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 1cneA1 ALA 251 H 0.05 0.16 -0.30 -0.55 8.40 7.77 1cneA1 ALA 251 HA 0.08 0.03 0.68 -0.75 4.34 4.37 1cneA1 ALA 251 HB3 0.17 0.06 -0.03 -0.04 1.41 1.58 1cneA1 ILE 252 H 0.02 -0.00 -0.14 -0.55 8.25 7.58 1cneA1 ILE 252 HA 0.09 0.08 0.39 -0.75 4.18 3.99 1cneA1 ILE 252 HB 0.07 0.05 -0.56 -0.04 1.89 1.41 1cneA1 ILE 252 HG12 0.24 -0.07 0.08 -0.04 1.49 1.70 1cneA1 ILE 252 HG13 0.11 0.05 0.16 -0.04 1.21 1.49 1cneA1 ILE 252 HG23 0.04 0.06 -0.11 -0.04 0.93 0.89 1cneA1 ILE 252 HD13 0.22 0.08 0.04 -0.04 0.88 1.18 1cneA1 SER 253 H -0.09 0.40 0.08 -0.55 8.46 8.30 1cneA1 SER 253 HA -0.17 0.21 0.71 -0.75 4.49 4.50 1cneA1 SER 253 HB2 -0.22 0.20 0.13 -0.04 3.95 4.02 1cneA1 SER 253 HB3 -0.22 -0.05 -0.01 -0.04 3.93 3.60 1cneA1 PRO 254 HA -0.00 0.16 0.52 -0.51 4.44 4.61 1cneA1 PRO 254 HB2 0.04 0.03 -0.04 -0.04 2.28 2.27 1cneA1 PRO 254 HB3 0.04 0.11 0.11 -0.04 2.02 2.23 1cneA1 PRO 254 HG2 0.04 -0.20 -0.14 -0.04 2.03 1.68 1cneA1 PRO 254 HG3 0.08 0.21 -0.05 -0.04 2.03 2.24 1cneA1 PRO 254 HD2 -0.04 -0.47 -0.03 -0.04 3.68 3.10 1cneA1 PRO 254 HD3 -0.06 0.64 0.10 -0.04 3.65 4.28 1cneA1 ASN 255 H 0.02 0.17 -0.10 -0.55 8.53 8.06 1cneA1 ASN 255 HA 0.01 0.12 0.45 -0.75 4.76 4.58 1cneA1 ASN 255 HB2 0.00 0.09 -0.21 -0.04 2.88 2.72 1cneA1 ASN 255 HB3 -0.01 0.00 -0.02 -0.04 2.79 2.72 1cneA1 ASN 255 HD21 0.01 0.15 0.07 -0.04 7.03 7.22 1cneA1 ASN 255 HD22 0.00 0.02 -0.21 -0.04 7.74 7.51 1cneA1 LEU 256 H 0.01 0.09 -0.59 -0.55 8.37 7.34 1cneA1 LEU 256 HA -0.02 0.17 0.47 -0.75 4.35 4.21 1cneA1 LEU 256 HB2 0.05 0.38 -0.00 -0.04 1.64 2.02 1cneA1 LEU 256 HB3 0.02 0.01 -0.23 -0.04 1.64 1.40 1cneA1 LEU 256 HG -0.11 -0.06 -0.08 -0.04 1.64 1.36 1cneA1 LEU 256 HD13 -0.28 0.01 -0.05 -0.04 0.93 0.56 1cneA1 LEU 256 HD23 -0.33 0.00 -0.04 -0.04 0.89 0.49 1cneA1 GLU 257 H 0.02 -0.00 -0.67 -0.55 8.60 7.40 1cneA1 GLU 257 HA 0.06 0.03 0.48 -0.75 4.29 4.10 1cneA1 GLU 257 HB2 -0.00 0.53 0.36 -0.04 2.09 2.95 1cneA1 GLU 257 HB3 0.01 0.10 0.12 -0.04 1.99 2.19 1cneA1 GLU 257 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 1cneA1 GLU 257 HG3 0.02 -0.07 0.10 -0.04 2.34 2.36 1cneA1 LYS 258 H 0.02 0.19 -0.36 -0.55 8.42 7.72 1cneA1 LYS 258 HA 0.03 0.12 0.75 -0.75 4.32 4.46 1cneA1 LYS 258 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 1cneA1 LYS 258 HB3 0.02 -0.00 0.08 -0.04 1.79 1.84 1cneA1 LYS 258 HG2 0.01 -0.04 0.27 -0.04 1.46 1.67 1cneA1 LYS 258 HG3 0.01 0.04 -0.05 -0.04 1.46 1.42 1cneA1 LYS 258 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 1cneA1 LYS 258 HD3 0.00 -0.11 0.02 -0.04 1.68 1.56 1cneA1 LYS 258 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1cneA1 LYS 258 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 1cneA1 MET 259 H 0.04 0.22 -0.30 -0.55 8.47 7.88 1cneA1 MET 259 HA 0.04 0.02 0.24 -0.75 4.52 4.07 1cneA1 MET 259 HB2 0.04 -0.06 0.15 -0.04 2.15 2.24 1cneA1 MET 259 HB3 0.08 0.05 0.15 -0.04 2.03 2.27 1cneA1 MET 259 HG2 0.01 -0.08 -0.05 -0.04 2.63 2.46 1cneA1 MET 259 HG3 0.00 0.25 0.01 -0.04 2.56 2.77 1cneA1 MET 259 HE3 0.04 0.02 0.03 -0.04 2.10 2.14 1cneA1 LYS 260 H 0.05 0.61 -0.45 -0.55 8.42 8.08 1cneA1 LYS 260 HA 0.05 0.06 0.27 -0.75 4.32 3.94 1cneA1 LYS 260 HB2 0.03 0.01 0.07 -0.04 1.87 1.93 1cneA1 LYS 260 HB3 0.01 -0.08 0.18 -0.04 1.79 1.86 1cneA1 LYS 260 HG2 0.02 0.03 0.07 -0.04 1.46 1.55 1cneA1 LYS 260 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 1cneA1 LYS 260 HD2 0.03 0.00 0.08 -0.04 1.69 1.77 1cneA1 LYS 260 HD3 0.03 0.21 0.12 -0.04 1.68 1.99 1cneA1 LYS 260 HE2 0.02 0.00 0.06 -0.04 2.99 3.03 1cneA1 LYS 260 HE3 0.01 -0.03 0.06 -0.04 2.99 2.99 1cneA1 TYR 261 H 0.15 0.33 -0.10 -0.55 8.29 8.13 1cneA1 TYR 261 HA 0.00 -0.03 0.68 -0.75 4.56 4.45 1cneA1 TYR 261 HB2 0.02 0.08 -0.29 -0.04 3.06 2.83 1cneA1 TYR 261 HB3 0.04 0.05 -0.21 -0.04 2.98 2.82 1cneA1 TYR 261 HD2 0.00 0.07 -0.07 -0.04 7.15 7.11 1cneA1 TYR 261 HE2 -0.07 0.06 -0.23 -0.04 6.85 6.57 1cneA1 ASP 262 H 0.15 0.27 0.04 -0.55 8.40 8.32 1cneA1 ASP 262 HA 0.09 0.08 0.82 -0.75 4.63 4.87 1cneA1 ASP 262 HB2 -0.01 0.14 -0.00 -0.04 2.71 2.79 1cneA1 ASP 262 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.66 1cneA1 MET 263 H 0.10 0.11 0.10 -0.55 8.47 8.24 1cneA1 MET 263 HA 0.25 0.20 0.63 -0.75 4.52 4.85 1cneA1 MET 263 HB2 0.07 0.06 0.05 -0.04 2.15 2.30 1cneA1 MET 263 HB3 0.03 -0.06 0.05 -0.04 2.03 2.02 1cneA1 MET 263 HG2 -0.05 0.05 0.00 -0.04 2.63 2.59 1cneA1 MET 263 HG3 -0.11 -0.00 -0.06 -0.04 2.56 2.35 1cneA1 MET 263 HE3 0.14 -0.03 -0.45 -0.04 2.10 1.72 1cneA1 ALA 264 H 0.06 0.04 0.07 -0.55 8.40 8.02 1cneA1 ALA 264 HA 0.05 0.15 0.48 -0.75 4.34 4.26 1cneA1 ALA 264 HB3 0.03 -0.02 0.16 -0.04 1.41 1.54 1cneA1 ASN 265 H 0.04 0.04 -0.02 -0.55 8.53 8.05 1cneA1 ASN 265 HA 0.04 0.06 0.00 -0.75 4.76 4.11 1cneA1 ASN 265 HB2 0.03 -0.04 0.01 -0.04 2.88 2.84 1cneA1 ASN 265 HB3 0.02 0.06 0.01 -0.04 2.79 2.84 1cneA1 ASN 265 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1cneA1 ASN 265 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 1cneA1 SER 266 H 0.10 0.00 -0.60 -0.55 8.46 7.41 1cneA1 SER 266 HA 0.05 0.16 0.69 -0.75 4.49 4.64 1cneA1 SER 266 HB2 0.03 0.04 -0.07 -0.04 3.95 3.92 1cneA1 SER 266 HB3 -0.03 -0.08 0.16 -0.04 3.93 3.93 1cneA1 PHE 267 H 0.22 0.54 0.10 -0.55 8.34 8.64 1cneA1 PHE 267 HA 0.02 0.05 0.72 -0.75 4.62 4.66 1cneA1 PHE 267 HB2 0.02 -0.08 0.27 -0.04 3.15 3.32 1cneA1 PHE 267 HB3 0.02 0.00 0.25 -0.04 3.06 3.29 1cneA1 PHE 267 HD2 -0.03 -0.01 -0.36 -0.04 7.28 6.85 1cneA1 PHE 267 HE2 -0.06 0.06 -0.17 -0.04 7.38 7.17 1cneA1 PHE 267 HZ -0.05 -0.04 -0.10 -0.04 7.32 7.09 1cneA1 VAL 268 H -0.11 0.56 0.44 -0.55 8.24 8.58 1cneA1 VAL 268 HA 0.22 0.10 0.86 -0.75 4.13 4.56 1cneA1 VAL 268 HB 0.17 -0.02 0.03 -0.04 2.12 2.26 1cneA1 VAL 268 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1cneA1 VAL 268 HG23 -0.02 0.01 0.15 -0.04 0.95 1.05 1cneA1 VAL 269 H 0.31 0.22 0.18 -0.55 8.24 8.40 1cneA1 VAL 269 HA 0.05 0.54 0.63 -0.75 4.13 4.60 1cneA1 VAL 269 HB 0.14 -0.05 -0.06 -0.04 2.12 2.10 1cneA1 VAL 269 HG13 0.26 0.02 -0.25 -0.04 0.97 0.96 1cneA1 VAL 269 HG23 0.15 -0.03 -0.24 -0.04 0.95 0.78 1cneA1 PHE 270 H -0.08 0.13 0.11 -0.55 8.34 7.96 1cneA1 PHE 270 HA 0.06 0.05 0.21 -0.75 4.62 4.19 1cneA1 PHE 270 HB2 0.07 -0.03 0.03 -0.04 3.15 3.18 1cneA1 PHE 270 HB3 0.18 0.21 0.19 -0.04 3.06 3.59 1cneA1 PHE 270 HD2 0.01 -0.05 -0.38 -0.04 7.28 6.82 1cneA1 PHE 270 HE2 0.01 0.23 -0.15 -0.04 7.38 7.42 1cneA1 PHE 270 HZ 0.03 -0.03 -0.07 -0.04 7.32 7.21