============================================================================= 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. TYR 6 0.840 35.258 -15.245 -3.435 -99.200 -91.000 TYR 30 0.840 34.252 -3.408 12.505 -99.200 -91.000 PHE 31 1.000 30.699 -2.072 15.870 -99.200 -91.000 TYR 42 0.840 55.722 1.111 1.259 -99.200 -91.000 HIS 44 0.900 47.379 -5.285 4.473 -99.200 -91.000 PHE 52 1.000 46.484 -15.587 11.378 -99.200 -91.000 HIS 55 0.900 45.959 -11.584 10.617 -99.200 -91.000 TYR 59 0.840 44.722 -0.829 5.414 -99.200 -91.000 HIS 70 0.900 41.277 -24.126 -3.353 -99.200 -91.000 HIS 80 0.900 46.127 -24.462 10.081 -99.200 -91.000 TYR 83 0.840 42.041 -23.441 3.969 -99.200 -91.000 TYR 84 0.840 35.578 -22.518 9.100 -99.200 -91.000 TYR 86 0.840 35.377 -16.714 7.052 -99.200 -91.000 PHE 95 1.000 41.197 2.682 0.797 -99.200 -91.000 TYR 104 0.840 56.365 4.371 -6.086 -99.200 -91.000 HIS 107 0.900 54.552 -9.054 -2.340 -99.200 -91.000 TYR 121 0.840 27.781 -12.423 11.765 -99.200 -91.000 TYR 125 0.840 26.601 -14.588 -0.183 -99.200 -91.000 TRP 127 1.040 31.095 -20.254 6.726 -99.200 -91.000 TRP6 127 1.020 29.999 -18.535 7.906 -99.200 -91.000 TYR 128 0.840 32.143 -21.519 -1.334 -99.200 -91.000 HIS 131 0.900 36.117 -31.609 2.687 -99.200 -91.000 PHE 132 1.000 40.418 -34.916 5.717 -99.200 -91.000 HIS 140 0.900 28.704 -24.342 5.199 -99.200 -91.000 TYR 145 0.840 25.211 -10.156 2.284 -99.200 -91.000 TYR 149 0.840 24.506 -0.720 4.164 -99.200 -91.000 TYR 150 0.840 27.489 -4.631 3.564 -99.200 -91.000 TYR 162 0.840 45.441 8.128 -5.420 -99.200 -91.000 PHE 167 1.000 53.729 5.484 -1.224 -99.200 -91.000 HIS 171 0.900 58.475 5.668 -1.428 -99.200 -91.000 TRP 174 1.040 54.395 10.537 1.304 -99.200 -91.000 TRP6 174 1.020 52.121 10.210 0.790 -99.200 -91.000 TRP 179 1.040 50.327 8.176 -4.035 -99.200 -91.000 TRP6 179 1.020 51.637 7.132 -5.683 -99.200 -91.000 HIS 181 0.900 48.478 17.376 -7.071 -99.200 -91.000 HIS 182 0.900 44.677 13.187 -3.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtcA1 ASN 1 HA 0.01 0.08 0.13 -0.75 4.76 4.23 1xtcA1 ASN 1 HB2 0.01 -0.22 0.09 -0.04 2.88 2.72 1xtcA1 ASN 1 HB3 0.01 0.02 0.04 -0.04 2.79 2.82 1xtcA1 ASN 1 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.90 1xtcA1 ASN 1 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 1xtcA1 ASP 2 H 0.01 0.07 0.10 -0.55 8.40 8.03 1xtcA1 ASP 2 HA 0.04 0.19 0.40 -0.75 4.63 4.51 1xtcA1 ASP 2 HB2 0.05 -0.01 0.14 -0.04 2.71 2.84 1xtcA1 ASP 2 HB3 0.04 0.05 0.12 -0.04 2.70 2.87 1xtcA1 ASP 3 H -0.00 0.21 -0.59 -0.55 8.40 7.47 1xtcA1 ASP 3 HA -0.02 -0.03 0.29 -0.75 4.63 4.12 1xtcA1 ASP 3 HB2 -0.01 0.11 -0.01 -0.04 2.71 2.75 1xtcA1 ASP 3 HB3 -0.02 0.03 -0.21 -0.04 2.70 2.47 1xtcA1 LYS 4 H -0.05 0.17 0.16 -0.55 8.42 8.14 1xtcA1 LYS 4 HA -0.21 0.17 0.41 -0.75 4.32 3.94 1xtcA1 LYS 4 HB2 -0.16 -0.01 0.00 -0.04 1.87 1.66 1xtcA1 LYS 4 HB3 -0.44 -0.01 -0.13 -0.04 1.79 1.17 1xtcA1 LYS 4 HG2 -0.57 -0.05 -0.13 -0.04 1.46 0.67 1xtcA1 LYS 4 HG3 -0.39 -0.05 -0.16 -0.04 1.46 0.81 1xtcA1 LYS 4 HD2 -0.21 0.08 -0.20 -0.04 1.69 1.32 1xtcA1 LYS 4 HD3 -0.54 -0.05 -0.09 -0.04 1.68 0.96 1xtcA1 LYS 4 HE2 -0.36 -0.09 -0.09 -0.04 2.99 2.42 1xtcA1 LYS 4 HE3 -0.13 0.16 -0.34 -0.04 2.99 2.64 1xtcA1 LEU 5 H -0.33 0.17 0.22 -0.55 8.37 7.89 1xtcA1 LEU 5 HA -0.05 0.10 0.74 -0.75 4.35 4.39 1xtcA1 LEU 5 HB2 -0.11 0.29 0.04 -0.04 1.64 1.82 1xtcA1 LEU 5 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.56 1xtcA1 LEU 5 HG 0.03 -0.11 -0.16 -0.04 1.64 1.37 1xtcA1 LEU 5 HD13 -0.01 0.03 -0.33 -0.04 0.93 0.58 1xtcA1 LEU 5 HD23 -0.03 0.03 -0.12 -0.04 0.89 0.74 1xtcA1 TYR 6 H 0.12 0.51 0.42 -0.55 8.29 8.78 1xtcA1 TYR 6 HA 0.12 0.41 0.92 -0.75 4.56 5.26 1xtcA1 TYR 6 HB2 0.07 -0.12 0.18 -0.04 3.06 3.15 1xtcA1 TYR 6 HB3 0.11 -0.01 0.04 -0.04 2.98 3.08 1xtcA1 TYR 6 HD2 0.09 0.06 -0.16 -0.04 7.15 7.10 1xtcA1 TYR 6 HE2 0.09 0.10 -0.25 -0.04 6.85 6.75 1xtcA1 ARG 7 H 0.29 0.27 0.14 -0.55 8.46 8.62 1xtcA1 ARG 7 HA 0.19 0.03 0.47 -0.75 4.34 4.28 1xtcA1 ARG 7 HB2 0.13 0.12 0.04 -0.04 1.90 2.15 1xtcA1 ARG 7 HB3 0.20 -0.06 0.06 -0.04 1.80 1.95 1xtcA1 ARG 7 HG2 0.16 -0.03 -0.21 -0.04 1.67 1.55 1xtcA1 ARG 7 HG3 0.13 0.27 0.15 -0.04 1.67 2.18 1xtcA1 ARG 7 HD2 0.10 0.09 -0.05 -0.04 3.22 3.32 1xtcA1 ARG 7 HD3 0.09 -0.10 -0.10 -0.04 3.22 3.08 1xtcA1 ALA 8 H 0.17 0.18 0.08 -0.55 8.40 8.28 1xtcA1 ALA 8 HA 0.29 0.25 0.98 -0.75 4.34 5.10 1xtcA1 ALA 8 HB3 0.19 -0.00 0.07 -0.04 1.41 1.63 1xtcA1 ASP 9 H 0.31 0.48 0.36 -0.55 8.40 9.00 1xtcA1 ASP 9 HA 0.11 0.07 0.80 -0.75 4.63 4.85 1xtcA1 ASP 9 HB2 0.30 0.01 -0.11 -0.04 2.71 2.86 1xtcA1 ASP 9 HB3 0.67 0.07 -0.02 -0.04 2.70 3.38 1xtcA1 SER 10 H 0.04 0.05 0.19 -0.55 8.46 8.19 1xtcA1 SER 10 HA 0.10 0.08 0.79 -0.75 4.49 4.71 1xtcA1 SER 10 HB2 0.13 0.02 0.08 -0.04 3.95 4.13 1xtcA1 SER 10 HB3 -0.05 0.09 0.15 -0.04 3.93 4.08 1xtcA1 ARG 11 H 0.10 -0.01 0.14 -0.55 8.46 8.14 1xtcA1 ARG 11 HA 0.12 0.03 0.31 -0.75 4.34 4.04 1xtcA1 ARG 11 HB2 0.12 -0.01 -0.02 -0.04 1.90 1.95 1xtcA1 ARG 11 HB3 0.08 0.05 0.00 -0.04 1.80 1.90 1xtcA1 ARG 11 HG2 0.15 0.03 0.07 -0.04 1.67 1.87 1xtcA1 ARG 11 HG3 0.17 -0.08 0.14 -0.04 1.67 1.86 1xtcA1 ARG 11 HD2 0.11 -0.03 0.01 -0.04 3.22 3.26 1xtcA1 ARG 11 HD3 0.11 0.07 0.01 -0.04 3.22 3.37 1xtcA1 PRO 12 HA 0.30 0.23 0.42 -0.51 4.44 4.87 1xtcA1 PRO 12 HB2 0.01 -0.29 0.02 -0.04 2.28 1.97 1xtcA1 PRO 12 HB3 0.08 0.07 0.09 -0.04 2.02 2.22 1xtcA1 PRO 12 HG2 0.06 0.02 0.08 -0.04 2.03 2.15 1xtcA1 PRO 12 HG3 0.14 0.12 0.05 -0.04 2.03 2.29 1xtcA1 PRO 12 HD2 0.07 0.05 0.20 -0.04 3.68 3.96 1xtcA1 PRO 12 HD3 0.11 0.13 0.14 -0.04 3.65 3.98 1xtcA1 PRO 13 HA -0.51 0.12 0.23 -0.51 4.44 3.76 1xtcA1 PRO 13 HB2 -0.32 -0.09 0.08 -0.04 2.28 1.91 1xtcA1 PRO 13 HB3 -1.56 0.11 0.02 -0.04 2.02 0.55 1xtcA1 PRO 13 HG2 -1.03 0.05 0.05 -0.04 2.03 1.05 1xtcA1 PRO 13 HG3 -2.16 0.11 0.01 -0.04 2.03 -0.05 1xtcA1 PRO 13 HD2 -0.53 0.06 0.18 -0.04 3.68 3.34 1xtcA1 PRO 13 HD3 -1.88 0.26 0.20 -0.04 3.65 2.18 1xtcA1 ASP 14 H -0.09 0.12 -0.09 -0.55 8.40 7.80 1xtcA1 ASP 14 HA -0.02 0.04 0.35 -0.75 4.63 4.25 1xtcA1 ASP 14 HB2 -0.01 0.05 0.11 -0.04 2.71 2.83 1xtcA1 ASP 14 HB3 -0.00 0.04 0.09 -0.04 2.70 2.79 1xtcA1 GLU 15 H -0.03 0.09 -0.20 -0.55 8.60 7.91 1xtcA1 GLU 15 HA -0.02 -0.02 -0.16 -0.75 4.29 3.33 1xtcA1 GLU 15 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 1xtcA1 GLU 15 HB3 0.01 -0.06 0.14 -0.04 1.99 2.04 1xtcA1 GLU 15 HG2 0.02 0.09 -0.05 -0.04 2.34 2.36 1xtcA1 GLU 15 HG3 0.01 0.03 -0.18 -0.04 2.34 2.16 1xtcA1 ILE 16 H -0.09 0.49 -0.08 -0.55 8.25 8.02 1xtcA1 ILE 16 HA -0.08 0.06 0.47 -0.75 4.18 3.88 1xtcA1 ILE 16 HB -0.13 0.18 0.07 -0.04 1.89 1.96 1xtcA1 ILE 16 HG12 -0.09 -0.08 -0.14 -0.04 1.49 1.15 1xtcA1 ILE 16 HG13 -0.16 -0.01 -0.39 -0.04 1.21 0.61 1xtcA1 ILE 16 HG23 -0.14 -0.03 -0.29 -0.04 0.93 0.42 1xtcA1 ILE 16 HD13 -0.48 -0.01 -0.21 -0.04 0.88 0.14 1xtcA1 LYS 17 H -0.10 0.56 0.01 -0.55 8.42 8.34 1xtcA1 LYS 17 HA -0.76 -0.03 0.39 -0.75 4.32 3.17 1xtcA1 LYS 17 HB2 -0.10 0.06 0.14 -0.04 1.87 1.94 1xtcA1 LYS 17 HB3 -0.14 0.03 0.18 -0.04 1.79 1.82 1xtcA1 LYS 17 HG2 -0.56 -0.01 0.04 -0.04 1.46 0.90 1xtcA1 LYS 17 HG3 -0.23 0.00 0.00 -0.04 1.46 1.20 1xtcA1 LYS 17 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 1xtcA1 LYS 17 HD3 -0.09 0.01 -0.02 -0.04 1.68 1.54 1xtcA1 LYS 17 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1xtcA1 LYS 17 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1xtcA1 GLN 18 H -0.09 0.42 -0.27 -0.55 8.47 7.98 1xtcA1 GLN 18 HA -0.06 -0.08 -0.12 -0.75 4.36 3.34 1xtcA1 GLN 18 HB2 -0.02 -0.11 0.11 -0.04 2.15 2.09 1xtcA1 GLN 18 HB3 -0.04 0.06 0.08 -0.04 2.02 2.08 1xtcA1 GLN 18 HG2 -0.03 -0.34 0.32 -0.04 2.40 2.31 1xtcA1 GLN 18 HG3 -0.03 0.21 0.40 -0.04 2.39 2.94 1xtcA1 GLN 18 HE21 0.00 -0.07 -0.02 -0.04 6.97 6.84 1xtcA1 GLN 18 HE22 -0.01 0.04 -0.06 -0.04 7.69 7.62 1xtcA1 SER 19 H -0.06 0.35 -0.11 -0.55 8.46 8.10 1xtcA1 SER 19 HA -0.01 0.09 -0.15 -0.75 4.49 3.66 1xtcA1 SER 19 HB2 -0.04 0.04 0.23 -0.04 3.95 4.15 1xtcA1 SER 19 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.86 1xtcA1 GLY 20 H -0.10 0.73 0.06 -0.55 8.43 8.57 1xtcA1 GLY 20 HA2 -0.09 0.01 0.41 -0.51 4.01 3.83 1xtcA1 GLY 20 HA3 -0.05 -0.11 0.63 -0.51 4.01 3.97 1xtcA1 GLY 21 H -0.06 0.42 0.07 -0.55 8.43 8.31 1xtcA1 GLY 21 HA2 -0.03 -0.01 0.22 -0.51 4.01 3.68 1xtcA1 GLY 21 HA3 -0.12 0.19 0.75 -0.51 4.01 4.32 1xtcA1 LEU 22 H -0.14 0.48 0.15 -0.55 8.37 8.32 1xtcA1 LEU 22 HA -0.08 0.08 0.69 -0.75 4.35 4.29 1xtcA1 LEU 22 HB2 -0.11 -0.07 0.15 -0.04 1.64 1.57 1xtcA1 LEU 22 HB3 -0.07 0.05 -0.04 -0.04 1.64 1.53 1xtcA1 LEU 22 HG -0.38 -0.04 -0.10 -0.04 1.64 1.07 1xtcA1 LEU 22 HD13 -0.26 0.00 -0.08 -0.04 0.93 0.55 1xtcA1 LEU 22 HD23 -0.49 0.01 -0.09 -0.04 0.89 0.29 1xtcA1 MET 23 H 0.02 0.18 0.08 -0.55 8.47 8.20 1xtcA1 MET 23 HA 0.03 0.22 0.80 -0.75 4.52 4.81 1xtcA1 MET 23 HB2 0.03 0.03 -0.14 -0.04 2.15 2.03 1xtcA1 MET 23 HB3 0.02 0.05 -0.15 -0.04 2.03 1.90 1xtcA1 MET 23 HG2 0.02 0.03 -0.31 -0.04 2.63 2.32 1xtcA1 MET 23 HG3 0.02 -0.09 -0.59 -0.04 2.56 1.87 1xtcA1 MET 23 HE3 -0.03 0.04 -1.03 -0.04 2.10 1.04 1xtcA1 PRO 24 HA -0.03 0.20 0.37 -0.51 4.44 4.47 1xtcA1 PRO 24 HB2 -0.09 -0.01 -0.20 -0.04 2.28 1.94 1xtcA1 PRO 24 HB3 -0.05 -0.02 -0.20 -0.04 2.02 1.70 1xtcA1 PRO 24 HG2 -0.05 0.02 -0.22 -0.04 2.03 1.74 1xtcA1 PRO 24 HG3 -0.06 -0.00 -0.34 -0.04 2.03 1.59 1xtcA1 PRO 24 HD2 0.02 0.17 0.03 -0.04 3.68 3.85 1xtcA1 PRO 24 HD3 0.01 0.08 -0.31 -0.04 3.65 3.38 1xtcA1 ARG 25 H -0.37 0.47 0.35 -0.55 8.46 8.35 1xtcA1 ARG 25 HA -0.29 0.04 0.35 -0.75 4.34 3.69 1xtcA1 ARG 25 HB2 -0.76 -0.00 0.09 -0.04 1.90 1.18 1xtcA1 ARG 25 HB3 -0.54 0.01 0.21 -0.04 1.80 1.44 1xtcA1 ARG 25 HG2 -0.16 -0.03 -0.06 -0.04 1.67 1.38 1xtcA1 ARG 25 HG3 -0.16 0.02 -0.07 -0.04 1.67 1.42 1xtcA1 ARG 25 HD2 -0.15 -0.07 0.05 -0.04 3.22 3.01 1xtcA1 ARG 25 HD3 -0.09 0.01 0.01 -0.04 3.22 3.10 1xtcA1 GLY 26 H -0.08 0.20 0.23 -0.55 8.43 8.23 1xtcA1 GLY 26 HA2 -0.04 -0.03 0.27 -0.51 4.01 3.71 1xtcA1 GLY 26 HA3 -0.06 0.08 0.49 -0.51 4.01 4.01 1xtcA1 GLN 27 H -0.04 0.33 0.02 -0.55 8.47 8.23 1xtcA1 GLN 27 HA -0.03 0.09 0.60 -0.75 4.36 4.27 1xtcA1 GLN 27 HB2 -0.04 -0.03 -0.24 -0.04 2.15 1.79 1xtcA1 GLN 27 HB3 -0.02 0.07 -0.10 -0.04 2.02 1.94 1xtcA1 GLN 27 HG2 -0.03 0.10 -0.09 -0.04 2.40 2.35 1xtcA1 GLN 27 HG3 -0.02 -0.01 -0.18 -0.04 2.39 2.14 1xtcA1 GLN 27 HE21 -0.09 0.21 0.05 -0.04 6.97 7.11 1xtcA1 GLN 27 HE22 -0.13 0.05 -0.01 -0.04 7.69 7.56 1xtcA1 SER 28 H -0.01 0.03 0.08 -0.55 8.46 8.01 1xtcA1 SER 28 HA 0.01 0.16 0.54 -0.75 4.49 4.44 1xtcA1 SER 28 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 1xtcA1 SER 28 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1xtcA1 GLU 29 H -0.00 -0.00 0.18 -0.55 8.60 8.23 1xtcA1 GLU 29 HA 0.01 0.48 0.87 -0.75 4.29 4.90 1xtcA1 GLU 29 HB2 0.03 -0.10 0.06 -0.04 2.09 2.04 1xtcA1 GLU 29 HB3 0.04 0.08 0.08 -0.04 1.99 2.14 1xtcA1 GLU 29 HG2 0.01 -0.14 -0.10 -0.04 2.34 2.06 1xtcA1 GLU 29 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.30 1xtcA1 TYR 30 H 0.03 0.46 0.23 -0.55 8.29 8.46 1xtcA1 TYR 30 HA -0.14 0.13 0.40 -0.75 4.56 4.20 1xtcA1 TYR 30 HB2 -0.21 0.05 -0.04 -0.04 3.06 2.81 1xtcA1 TYR 30 HB3 -0.51 -0.05 0.09 -0.04 2.98 2.47 1xtcA1 TYR 30 HD2 -0.82 0.01 -0.14 -0.04 7.15 6.16 1xtcA1 TYR 30 HE2 -0.12 0.04 -0.18 -0.04 6.85 6.55 1xtcA1 PHE 31 H 0.02 0.02 -0.42 -0.55 8.34 7.40 1xtcA1 PHE 31 HA -0.30 0.30 0.77 -0.75 4.62 4.64 1xtcA1 PHE 31 HB2 -0.03 -0.03 0.05 -0.04 3.15 3.10 1xtcA1 PHE 31 HB3 -0.06 -0.02 0.16 -0.04 3.06 3.10 1xtcA1 PHE 31 HD2 -0.04 0.03 -0.05 -0.04 7.28 7.18 1xtcA1 PHE 31 HE2 0.14 0.00 -0.04 -0.04 7.38 7.44 1xtcA1 PHE 31 HZ 0.16 -0.02 -0.03 -0.04 7.32 7.40 1xtcA1 ASP 32 H -0.07 0.35 -0.27 -0.55 8.40 7.87 1xtcA1 ASP 32 HA 0.00 0.01 0.43 -0.75 4.63 4.32 1xtcA1 ASP 32 HB2 -0.04 0.12 0.13 -0.04 2.71 2.87 1xtcA1 ASP 32 HB3 -0.02 0.02 -0.33 -0.04 2.70 2.33 1xtcA1 ARG 33 H -0.01 0.16 0.16 -0.55 8.46 8.22 1xtcA1 ARG 33 HA -0.03 0.18 0.21 -0.75 4.34 3.94 1xtcA1 ARG 33 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.93 1xtcA1 ARG 33 HB3 -0.02 -0.01 0.04 -0.04 1.80 1.77 1xtcA1 ARG 33 HG2 -0.02 0.02 -0.01 -0.04 1.67 1.62 1xtcA1 ARG 33 HG3 -0.01 0.04 -0.15 -0.04 1.67 1.51 1xtcA1 ARG 33 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1xtcA1 ARG 33 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1xtcA1 GLY 34 H -0.01 0.02 -0.33 -0.55 8.43 7.57 1xtcA1 GLY 34 HA2 -0.01 0.12 0.57 -0.51 4.01 4.18 1xtcA1 GLY 34 HA3 -0.01 -0.00 0.24 -0.51 4.01 3.72 1xtcA1 THR 35 H -0.02 0.33 -0.96 -0.55 8.28 7.08 1xtcA1 THR 35 HA -0.02 -0.00 0.19 -0.75 4.39 3.80 1xtcA1 THR 35 HB -0.02 -0.09 -0.11 -0.04 4.32 4.05 1xtcA1 THR 35 HG23 -0.03 0.02 0.10 -0.04 1.22 1.27 1xtcA1 GLN 36 H -0.02 0.09 0.09 -0.55 8.47 8.08 1xtcA1 GLN 36 HA -0.03 0.28 0.70 -0.75 4.36 4.55 1xtcA1 GLN 36 HB2 -0.02 -0.07 0.16 -0.04 2.15 2.19 1xtcA1 GLN 36 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 1xtcA1 GLN 36 HG2 -0.02 -0.03 0.11 -0.04 2.40 2.42 1xtcA1 GLN 36 HG3 -0.03 0.17 0.15 -0.04 2.39 2.64 1xtcA1 GLN 36 HE21 -0.05 0.18 0.10 -0.04 6.97 7.16 1xtcA1 GLN 36 HE22 -0.03 -0.07 -0.07 -0.04 7.69 7.47 1xtcA1 MET 37 H -0.04 0.19 0.02 -0.55 8.47 8.09 1xtcA1 MET 37 HA -0.03 0.14 0.59 -0.75 4.52 4.47 1xtcA1 MET 37 HB2 -0.05 0.08 -0.11 -0.04 2.15 2.03 1xtcA1 MET 37 HB3 -0.05 -0.03 0.12 -0.04 2.03 2.03 1xtcA1 MET 37 HG2 -0.05 0.11 -0.25 -0.04 2.63 2.40 1xtcA1 MET 37 HG3 -0.05 -0.09 -0.29 -0.04 2.56 2.10 1xtcA1 MET 37 HE3 -0.08 0.01 -0.02 -0.04 2.10 1.97 1xtcA1 ASN 38 H -0.02 0.09 0.06 -0.55 8.53 8.11 1xtcA1 ASN 38 HA -0.00 0.12 0.59 -0.75 4.76 4.71 1xtcA1 ASN 38 HB2 -0.00 0.02 0.08 -0.04 2.88 2.93 1xtcA1 ASN 38 HB3 0.01 -0.09 0.08 -0.04 2.79 2.75 1xtcA1 ASN 38 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 1xtcA1 ASN 38 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1xtcA1 ILE 39 H 0.01 0.22 0.03 -0.55 8.25 7.95 1xtcA1 ILE 39 HA -0.00 0.22 0.63 -0.75 4.18 4.27 1xtcA1 ILE 39 HB -0.01 -0.01 0.17 -0.04 1.89 1.99 1xtcA1 ILE 39 HG12 -0.11 0.03 -0.10 -0.04 1.49 1.26 1xtcA1 ILE 39 HG13 -0.04 0.06 -0.41 -0.04 1.21 0.78 1xtcA1 ILE 39 HG23 -0.15 0.02 -0.02 -0.04 0.93 0.74 1xtcA1 ILE 39 HD13 -0.07 0.00 0.01 -0.04 0.88 0.78 1xtcA1 ASN 40 H 0.27 0.85 0.04 -0.55 8.53 9.14 1xtcA1 ASN 40 HA 0.15 0.17 0.62 -0.75 4.76 4.94 1xtcA1 ASN 40 HB2 0.06 0.05 -0.30 -0.04 2.88 2.66 1xtcA1 ASN 40 HB3 0.07 -0.09 -0.04 -0.04 2.79 2.69 1xtcA1 ASN 40 HD21 0.03 0.28 0.09 -0.04 7.03 7.39 1xtcA1 ASN 40 HD22 0.05 0.07 0.02 -0.04 7.74 7.83 1xtcA1 LEU 41 H 0.01 0.36 0.07 -0.55 8.37 8.26 1xtcA1 LEU 41 HA -0.37 0.07 0.36 -0.75 4.35 3.66 1xtcA1 LEU 41 HB2 -0.31 0.08 0.03 -0.04 1.64 1.40 1xtcA1 LEU 41 HB3 -0.21 0.11 0.14 -0.04 1.64 1.64 1xtcA1 LEU 41 HG -0.33 0.03 -0.09 -0.04 1.64 1.21 1xtcA1 LEU 41 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 1xtcA1 LEU 41 HD23 -0.54 -0.02 -0.08 -0.04 0.89 0.21 1xtcA1 TYR 42 H -0.07 0.39 0.07 -0.55 8.29 8.13 1xtcA1 TYR 42 HA -0.20 0.03 0.30 -0.75 4.56 3.94 1xtcA1 TYR 42 HB2 -0.57 0.24 0.08 -0.04 3.06 2.76 1xtcA1 TYR 42 HB3 -0.26 0.09 0.09 -0.04 2.98 2.86 1xtcA1 TYR 42 HD2 -0.20 0.02 0.07 -0.04 7.15 7.00 1xtcA1 TYR 42 HE2 -0.11 -0.01 0.03 -0.04 6.85 6.71 1xtcA1 ASP 43 H -0.02 0.09 -0.25 -0.55 8.40 7.67 1xtcA1 ASP 43 HA -0.19 0.07 0.27 -0.75 4.63 4.02 1xtcA1 ASP 43 HB2 0.00 0.04 -0.02 -0.04 2.71 2.68 1xtcA1 ASP 43 HB3 -0.06 -0.03 -0.03 -0.04 2.70 2.55 1xtcA1 HIS 44 H 0.10 0.39 -0.28 -0.55 8.41 8.08 1xtcA1 HIS 44 HA 0.02 -0.14 0.27 -0.75 4.63 4.03 1xtcA1 HIS 44 HB2 0.10 0.19 0.10 -0.04 3.26 3.61 1xtcA1 HIS 44 HB3 -0.16 -0.02 0.24 -0.04 3.20 3.21 1xtcA1 HIS 44 HD2 -0.22 -0.07 -0.17 -0.04 6.97 6.47 1xtcA1 HIS 44 HE1 0.10 0.13 -0.44 -0.04 7.75 7.49 1xtcA1 ALA 45 H -0.03 1.08 -0.06 -0.55 8.40 8.84 1xtcA1 ALA 45 HA -0.21 -0.09 0.29 -0.75 4.34 3.57 1xtcA1 ALA 45 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 1xtcA1 ARG 46 H -0.05 0.37 -0.56 -0.55 8.46 7.66 1xtcA1 ARG 46 HA 0.13 0.19 0.88 -0.75 4.34 4.78 1xtcA1 ARG 46 HB2 -0.02 -0.08 0.18 -0.04 1.90 1.94 1xtcA1 ARG 46 HB3 -0.01 -0.05 -0.04 -0.04 1.80 1.66 1xtcA1 ARG 46 HG2 -0.16 0.35 0.06 -0.04 1.67 1.88 1xtcA1 ARG 46 HG3 -0.14 0.09 0.03 -0.04 1.67 1.60 1xtcA1 ARG 46 HD2 -0.14 -0.04 0.02 -0.04 3.22 3.02 1xtcA1 ARG 46 HD3 -0.42 -0.03 -0.04 -0.04 3.22 2.69 1xtcA1 GLY 47 H -0.06 0.43 0.01 -0.55 8.43 8.27 1xtcA1 GLY 47 HA2 -0.01 0.03 0.67 -0.51 4.01 4.18 1xtcA1 GLY 47 HA3 -0.01 -0.08 0.35 -0.51 4.01 3.76 1xtcA1 THR 48 H 0.00 0.01 0.17 -0.55 8.28 7.92 1xtcA1 THR 48 HA -0.01 0.32 0.66 -0.75 4.39 4.60 1xtcA1 THR 48 HB 0.00 0.05 0.05 -0.04 4.32 4.38 1xtcA1 THR 48 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1xtcA1 GLN 49 H 0.03 -0.06 0.07 -0.55 8.47 7.96 1xtcA1 GLN 49 HA 0.06 -0.05 0.27 -0.75 4.36 3.89 1xtcA1 GLN 49 HB2 -0.02 0.58 0.04 -0.04 2.15 2.71 1xtcA1 GLN 49 HB3 -0.01 -0.02 0.15 -0.04 2.02 2.10 1xtcA1 GLN 49 HG2 0.02 -0.09 -0.31 -0.04 2.40 1.98 1xtcA1 GLN 49 HG3 0.04 -0.01 -0.12 -0.04 2.39 2.25 1xtcA1 GLN 49 HE21 -0.04 0.09 0.01 -0.04 6.97 6.99 1xtcA1 GLN 49 HE22 0.01 -0.27 0.07 -0.04 7.69 7.45 1xtcA1 THR 50 H 0.09 0.02 0.15 -0.55 8.28 7.99 1xtcA1 THR 50 HA 0.04 0.16 0.27 -0.75 4.39 4.10 1xtcA1 THR 50 HB 0.07 0.07 0.04 -0.04 4.32 4.45 1xtcA1 THR 50 HG23 0.04 -0.01 0.02 -0.04 1.22 1.23 1xtcA1 GLY 51 H 0.19 0.03 0.08 -0.55 8.43 8.18 1xtcA1 GLY 51 HA2 -0.05 0.20 0.46 -0.51 4.01 4.12 1xtcA1 GLY 51 HA3 -0.03 0.04 0.36 -0.51 4.01 3.86 1xtcA1 PHE 52 H 0.11 0.19 -0.05 -0.55 8.34 8.04 1xtcA1 PHE 52 HA -0.13 0.11 0.77 -0.75 4.62 4.62 1xtcA1 PHE 52 HB2 -0.01 -0.23 -0.12 -0.04 3.15 2.75 1xtcA1 PHE 52 HB3 -0.27 0.30 -0.32 -0.04 3.06 2.73 1xtcA1 PHE 52 HD2 -0.22 -0.07 -0.08 -0.04 7.28 6.87 1xtcA1 PHE 52 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.32 1xtcA1 PHE 52 HZ 0.07 -0.01 0.02 -0.04 7.32 7.36 1xtcA1 VAL 53 H 0.04 0.17 0.17 -0.55 8.24 8.06 1xtcA1 VAL 53 HA 0.04 0.04 0.25 -0.75 4.13 3.71 1xtcA1 VAL 53 HB 0.05 0.03 0.11 -0.04 2.12 2.26 1xtcA1 VAL 53 HG13 -0.00 -0.00 0.15 -0.04 0.97 1.08 1xtcA1 VAL 53 HG23 0.10 -0.01 -0.03 -0.04 0.95 0.97 1xtcA1 ARG 54 H 0.06 0.13 0.15 -0.55 8.46 8.24 1xtcA1 ARG 54 HA 0.14 -0.10 0.54 -0.75 4.34 4.16 1xtcA1 ARG 54 HB2 -0.06 0.06 0.02 -0.04 1.90 1.87 1xtcA1 ARG 54 HB3 -0.02 0.08 0.11 -0.04 1.80 1.93 1xtcA1 ARG 54 HG2 0.03 -0.06 0.07 -0.04 1.67 1.67 1xtcA1 ARG 54 HG3 0.12 -0.05 -0.01 -0.04 1.67 1.68 1xtcA1 ARG 54 HD2 -0.09 -0.07 -0.04 -0.04 3.22 2.98 1xtcA1 ARG 54 HD3 -0.63 0.02 -0.18 -0.04 3.22 2.39 1xtcA1 HIS 55 H 0.25 0.00 0.24 -0.55 8.41 8.36 1xtcA1 HIS 55 HA 0.13 0.35 0.96 -0.75 4.63 5.32 1xtcA1 HIS 55 HB2 -0.01 0.01 0.09 -0.04 3.26 3.30 1xtcA1 HIS 55 HB3 0.04 0.10 -0.21 -0.04 3.20 3.09 1xtcA1 HIS 55 HD2 -0.20 -0.03 -0.02 -0.04 6.97 6.68 1xtcA1 HIS 55 HE1 -0.97 -0.01 -0.03 -0.04 7.75 6.70 1xtcA1 ASP 56 H 0.20 0.11 0.13 -0.55 8.40 8.30 1xtcA1 ASP 56 HA -0.13 0.10 0.88 -0.75 4.63 4.73 1xtcA1 ASP 56 HB2 0.03 -0.02 0.13 -0.04 2.71 2.81 1xtcA1 ASP 56 HB3 0.02 0.04 0.07 -0.04 2.70 2.80 1xtcA1 ASP 57 H 0.01 0.10 0.18 -0.55 8.40 8.14 1xtcA1 ASP 57 HA 0.03 0.06 0.31 -0.75 4.63 4.28 1xtcA1 ASP 57 HB2 0.17 0.17 0.17 -0.04 2.71 3.18 1xtcA1 ASP 57 HB3 0.09 -0.08 0.03 -0.04 2.70 2.70 1xtcA1 GLY 58 H -0.02 0.02 -0.12 -0.55 8.43 7.76 1xtcA1 GLY 58 HA2 -0.10 0.02 0.25 -0.51 4.01 3.66 1xtcA1 GLY 58 HA3 -0.15 0.05 0.59 -0.51 4.01 3.98 1xtcA1 TYR 59 H -0.00 0.42 -0.27 -0.55 8.29 7.88 1xtcA1 TYR 59 HA -0.10 0.31 0.88 -0.75 4.56 4.90 1xtcA1 TYR 59 HB2 -1.17 -0.01 -0.38 -0.04 3.06 1.46 1xtcA1 TYR 59 HB3 -0.32 -0.02 -0.33 -0.04 2.98 2.27 1xtcA1 TYR 59 HD2 -0.05 0.12 -0.48 -0.04 7.15 6.70 1xtcA1 TYR 59 HE2 0.17 -0.10 -0.26 -0.04 6.85 6.62 1xtcA1 VAL 60 H 0.06 0.44 0.17 -0.55 8.24 8.36 1xtcA1 VAL 60 HA 0.15 0.15 0.67 -0.75 4.13 4.34 1xtcA1 VAL 60 HB 0.05 -0.06 -0.01 -0.04 2.12 2.06 1xtcA1 VAL 60 HG13 0.08 0.02 -0.19 -0.04 0.97 0.84 1xtcA1 VAL 60 HG23 0.03 0.05 -0.42 -0.04 0.95 0.57 1xtcA1 SER 61 H 0.20 0.44 0.23 -0.55 8.46 8.78 1xtcA1 SER 61 HA 0.18 0.13 1.04 -0.75 4.49 5.08 1xtcA1 SER 61 HB2 0.28 -0.06 0.06 -0.04 3.95 4.20 1xtcA1 SER 61 HB3 0.25 0.26 0.16 -0.04 3.93 4.56 1xtcA1 THR 62 H 0.11 0.75 0.47 -0.55 8.28 9.06 1xtcA1 THR 62 HA 0.11 0.33 1.00 -0.75 4.39 5.07 1xtcA1 THR 62 HB 0.05 -0.13 0.16 -0.04 4.32 4.37 1xtcA1 THR 62 HG23 0.03 0.02 -0.22 -0.04 1.22 1.00 1xtcA1 SER 63 H 0.15 0.59 0.48 -0.55 8.46 9.14 1xtcA1 SER 63 HA 0.10 0.35 0.85 -0.75 4.49 5.03 1xtcA1 SER 63 HB2 0.16 -0.04 0.11 -0.04 3.95 4.13 1xtcA1 SER 63 HB3 0.11 -0.27 -0.04 -0.04 3.93 3.70 1xtcA1 ILE 64 H 0.10 0.38 0.17 -0.55 8.25 8.35 1xtcA1 ILE 64 HA 0.16 0.15 0.54 -0.75 4.18 4.28 1xtcA1 ILE 64 HB 0.07 0.05 0.14 -0.04 1.89 2.11 1xtcA1 ILE 64 HG12 0.06 -0.01 -0.02 -0.04 1.49 1.48 1xtcA1 ILE 64 HG13 0.06 -0.00 -0.02 -0.04 1.21 1.21 1xtcA1 ILE 64 HG23 0.07 0.04 0.05 -0.04 0.93 1.05 1xtcA1 ILE 64 HD13 0.04 0.01 0.00 -0.04 0.88 0.89 1xtcA1 SER 65 H 0.16 -0.09 -0.31 -0.55 8.46 7.68 1xtcA1 SER 65 HA -0.01 0.21 0.43 -0.75 4.49 4.35 1xtcA1 SER 65 HB2 -0.03 0.05 0.16 -0.04 3.95 4.09 1xtcA1 SER 65 HB3 0.03 0.19 -0.57 -0.04 3.93 3.54 1xtcA1 LEU 66 H -0.26 0.08 0.06 -0.55 8.37 7.70 1xtcA1 LEU 66 HA -0.37 0.05 0.30 -0.75 4.35 3.58 1xtcA1 LEU 66 HB2 -1.10 0.03 -0.51 -0.04 1.64 0.02 1xtcA1 LEU 66 HB3 -0.37 0.04 0.36 -0.04 1.64 1.63 1xtcA1 LEU 66 HG -0.42 0.08 -0.11 -0.04 1.64 1.15 1xtcA1 LEU 66 HD13 -0.33 0.00 -0.18 -0.04 0.93 0.39 1xtcA1 LEU 66 HD23 -0.23 -0.01 -0.14 -0.04 0.89 0.47 1xtcA1 ARG 67 H -0.16 0.43 0.22 -0.55 8.46 8.40 1xtcA1 ARG 67 HA 0.10 0.09 0.44 -0.75 4.34 4.22 1xtcA1 ARG 67 HB2 -0.02 0.07 0.06 -0.04 1.90 1.96 1xtcA1 ARG 67 HB3 -0.05 0.02 0.00 -0.04 1.80 1.73 1xtcA1 ARG 67 HG2 -0.02 0.01 -1.19 -0.04 1.67 0.43 1xtcA1 ARG 67 HG3 -0.01 0.03 -0.14 -0.04 1.67 1.50 1xtcA1 ARG 67 HD2 -0.02 0.03 -0.07 -0.04 3.22 3.12 1xtcA1 ARG 67 HD3 -0.02 -0.03 -0.12 -0.04 3.22 3.00 1xtcA1 SER 68 H -0.04 0.13 -0.57 -0.55 8.46 7.44 1xtcA1 SER 68 HA -0.01 0.17 0.48 -0.75 4.49 4.37 1xtcA1 SER 68 HB2 -0.01 0.07 -0.08 -0.04 3.95 3.90 1xtcA1 SER 68 HB3 0.02 -0.27 -0.10 -0.04 3.93 3.54 1xtcA1 ALA 69 H 0.02 -0.16 -0.15 -0.55 8.40 7.56 1xtcA1 ALA 69 HA 0.09 0.13 0.36 -0.75 4.34 4.17 1xtcA1 ALA 69 HB3 0.18 -0.02 0.01 -0.04 1.41 1.54 1xtcA1 HIS 70 H 0.12 0.61 -0.54 -0.55 8.41 8.05 1xtcA1 HIS 70 HA 0.11 0.08 0.44 -0.75 4.63 4.51 1xtcA1 HIS 70 HB2 0.03 -0.02 -0.07 -0.04 3.26 3.17 1xtcA1 HIS 70 HB3 -0.04 0.05 -0.03 -0.04 3.20 3.13 1xtcA1 HIS 70 HD2 -0.07 -0.07 0.04 -0.04 6.97 6.82 1xtcA1 HIS 70 HE1 -0.04 0.02 -0.06 -0.04 7.75 7.62 1xtcA1 LEU 71 H -0.03 0.43 -0.15 -0.55 8.37 8.07 1xtcA1 LEU 71 HA -0.21 0.03 0.26 -0.75 4.35 3.68 1xtcA1 LEU 71 HB2 -0.11 0.17 0.24 -0.04 1.64 1.90 1xtcA1 LEU 71 HB3 -0.05 0.09 0.29 -0.04 1.64 1.93 1xtcA1 LEU 71 HG -0.05 -0.04 0.03 -0.04 1.64 1.54 1xtcA1 LEU 71 HD13 -0.05 -0.00 -0.10 -0.04 0.93 0.74 1xtcA1 LEU 71 HD23 -0.09 -0.01 0.00 -0.04 0.89 0.75 1xtcA1 VAL 72 H -0.00 0.47 -0.28 -0.55 8.24 7.89 1xtcA1 VAL 72 HA -0.03 0.06 0.18 -0.75 4.13 3.58 1xtcA1 VAL 72 HB -0.00 -0.01 0.06 -0.04 2.12 2.12 1xtcA1 VAL 72 HG13 0.01 0.29 0.04 -0.04 0.97 1.26 1xtcA1 VAL 72 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 1xtcA1 GLY 73 H 0.01 0.36 -0.52 -0.55 8.43 7.73 1xtcA1 GLY 73 HA2 -0.14 0.08 0.82 -0.51 4.01 4.26 1xtcA1 GLY 73 HA3 -0.13 0.09 0.23 -0.51 4.01 3.70 1xtcA1 GLN 74 H -0.01 0.56 -0.02 -0.55 8.47 8.45 1xtcA1 GLN 74 HA -0.03 0.18 0.52 -0.75 4.36 4.28 1xtcA1 GLN 74 HB2 0.15 -0.03 0.09 -0.04 2.15 2.31 1xtcA1 GLN 74 HB3 0.29 0.01 -0.00 -0.04 2.02 2.27 1xtcA1 GLN 74 HG2 -0.12 0.12 -0.08 -0.04 2.40 2.28 1xtcA1 GLN 74 HG3 -0.03 -0.02 -0.01 -0.04 2.39 2.28 1xtcA1 GLN 74 HE21 0.07 -0.06 -0.15 -0.04 6.97 6.79 1xtcA1 GLN 74 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1xtcA1 THR 75 H -0.08 -0.30 -0.89 -0.55 8.28 6.46 1xtcA1 THR 75 HA -0.05 0.09 0.58 -0.75 4.39 4.25 1xtcA1 THR 75 HB -0.06 -0.03 -0.07 -0.04 4.32 4.12 1xtcA1 THR 75 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 1xtcA1 ILE 76 H -0.11 -0.23 -0.43 -0.55 8.25 6.93 1xtcA1 ILE 76 HA -0.09 0.21 0.66 -0.75 4.18 4.21 1xtcA1 ILE 76 HB -0.14 0.00 0.30 -0.04 1.89 2.01 1xtcA1 ILE 76 HG12 -0.05 0.04 -0.06 -0.04 1.49 1.38 1xtcA1 ILE 76 HG13 -0.06 -0.04 -0.14 -0.04 1.21 0.93 1xtcA1 ILE 76 HG23 -0.12 -0.03 -0.06 -0.04 0.93 0.68 1xtcA1 ILE 76 HD13 -0.04 0.13 0.04 -0.04 0.88 0.98 1xtcA1 LEU 77 H -0.29 0.02 0.13 -0.55 8.37 7.68 1xtcA1 LEU 77 HA -0.52 0.01 0.15 -0.75 4.35 3.23 1xtcA1 LEU 77 HB2 -0.92 0.10 -0.01 -0.04 1.64 0.77 1xtcA1 LEU 77 HB3 -0.80 -0.04 0.16 -0.04 1.64 0.92 1xtcA1 LEU 77 HG -0.47 -0.06 -0.07 -0.04 1.64 0.99 1xtcA1 LEU 77 HD13 -0.42 -0.06 0.05 -0.04 0.93 0.46 1xtcA1 LEU 77 HD23 -0.33 -0.03 0.13 -0.04 0.89 0.62 1xtcA1 SER 78 H -0.17 1.94 0.38 -0.55 8.46 10.06 1xtcA1 SER 78 HA -0.03 -0.00 0.66 -0.75 4.49 4.36 1xtcA1 SER 78 HB2 -0.03 0.05 -0.18 -0.04 3.95 3.75 1xtcA1 SER 78 HB3 -0.06 0.18 -0.11 -0.04 3.93 3.90 1xtcA1 GLY 79 H 0.05 0.19 0.07 -0.55 8.43 8.19 1xtcA1 GLY 79 HA2 0.05 -0.04 0.26 -0.51 4.01 3.77 1xtcA1 GLY 79 HA3 0.10 0.18 0.63 -0.51 4.01 4.42 1xtcA1 HIS 80 H 0.13 0.46 -0.12 -0.55 8.41 8.34 1xtcA1 HIS 80 HA 0.02 0.07 0.88 -0.75 4.63 4.84 1xtcA1 HIS 80 HB2 0.07 0.18 0.09 -0.04 3.26 3.57 1xtcA1 HIS 80 HB3 0.03 -0.02 0.20 -0.04 3.20 3.38 1xtcA1 HIS 80 HD2 -0.07 -0.01 0.08 -0.04 6.97 6.93 1xtcA1 HIS 80 HE1 -0.10 -0.01 -0.06 -0.04 7.75 7.54 1xtcA1 SER 81 H 0.12 0.11 0.16 -0.55 8.46 8.31 1xtcA1 SER 81 HA 0.19 0.05 0.71 -0.75 4.49 4.68 1xtcA1 SER 81 HB2 0.15 0.05 0.21 -0.04 3.95 4.32 1xtcA1 SER 81 HB3 0.50 -0.08 0.15 -0.04 3.93 4.46 1xtcA1 THR 82 H 0.14 -0.06 0.14 -0.55 8.28 7.94 1xtcA1 THR 82 HA -0.02 0.61 0.71 -0.75 4.39 4.93 1xtcA1 THR 82 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 1xtcA1 THR 82 HG23 -0.18 0.01 -0.01 -0.04 1.22 0.99 1xtcA1 TYR 83 H -0.27 0.50 0.45 -0.55 8.29 8.42 1xtcA1 TYR 83 HA -0.34 0.06 0.35 -0.75 4.56 3.88 1xtcA1 TYR 83 HB2 -0.09 0.11 0.20 -0.04 3.06 3.24 1xtcA1 TYR 83 HB3 -0.07 0.21 0.42 -0.04 2.98 3.51 1xtcA1 TYR 83 HD2 -0.01 0.16 -0.31 -0.04 7.15 6.94 1xtcA1 TYR 83 HE2 0.03 -0.05 -0.19 -0.04 6.85 6.59 1xtcA1 TYR 84 H 0.05 0.75 0.40 -0.55 8.29 8.94 1xtcA1 TYR 84 HA -0.07 0.13 0.74 -0.75 4.56 4.61 1xtcA1 TYR 84 HB2 -0.70 -0.02 -0.03 -0.04 3.06 2.26 1xtcA1 TYR 84 HB3 -0.42 0.11 0.11 -0.04 2.98 2.74 1xtcA1 TYR 84 HD2 -0.04 0.14 -0.06 -0.04 7.15 7.16 1xtcA1 TYR 84 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.67 1xtcA1 LEU 85 H 0.16 0.43 0.12 -0.55 8.37 8.53 1xtcA1 LEU 85 HA 0.20 0.24 0.74 -0.75 4.35 4.78 1xtcA1 LEU 85 HB2 0.19 -0.02 -0.02 -0.04 1.64 1.75 1xtcA1 LEU 85 HB3 0.33 -0.05 -0.03 -0.04 1.64 1.84 1xtcA1 LEU 85 HG 0.26 -0.00 -0.18 -0.04 1.64 1.68 1xtcA1 LEU 85 HD13 0.30 0.08 -0.27 -0.04 0.93 0.99 1xtcA1 LEU 85 HD23 0.11 -0.03 -0.25 -0.04 0.89 0.69 1xtcA1 TYR 86 H 0.29 0.50 0.20 -0.55 8.29 8.73 1xtcA1 TYR 86 HA 0.35 0.22 1.01 -0.75 4.56 5.38 1xtcA1 TYR 86 HB2 0.11 -0.04 0.08 -0.04 3.06 3.16 1xtcA1 TYR 86 HB3 0.14 0.08 -0.13 -0.04 2.98 3.03 1xtcA1 TYR 86 HD2 0.18 0.13 -0.03 -0.04 7.15 7.39 1xtcA1 TYR 86 HE2 -0.44 -0.06 -0.12 -0.04 6.85 6.20 1xtcA1 VAL 87 H 0.23 0.41 0.16 -0.55 8.24 8.50 1xtcA1 VAL 87 HA -0.37 0.17 0.52 -0.75 4.13 3.69 1xtcA1 VAL 87 HB 0.15 0.00 -0.03 -0.04 2.12 2.20 1xtcA1 VAL 87 HG13 -0.48 -0.01 -0.17 -0.04 0.97 0.27 1xtcA1 VAL 87 HG23 0.25 -0.00 -0.13 -0.04 0.95 1.03 1xtcA1 LEU 88 H -0.42 0.48 0.35 -0.55 8.37 8.25 1xtcA1 LEU 88 HA -0.14 0.13 0.99 -0.75 4.35 4.57 1xtcA1 LEU 88 HB2 -0.14 -0.11 -0.07 -0.04 1.64 1.28 1xtcA1 LEU 88 HB3 -0.13 0.17 -0.25 -0.04 1.64 1.40 1xtcA1 LEU 88 HG -0.03 0.00 -0.44 -0.04 1.64 1.13 1xtcA1 LEU 88 HD13 0.06 -0.02 -0.38 -0.04 0.93 0.54 1xtcA1 LEU 88 HD23 -0.06 -0.01 -0.22 -0.04 0.89 0.56 1xtcA1 ALA 89 H -0.23 0.20 0.19 -0.55 8.40 8.01 1xtcA1 ALA 89 HA -0.12 0.20 0.22 -0.75 4.34 3.88 1xtcA1 ALA 89 HB3 -0.08 0.01 0.10 -0.04 1.41 1.39 1xtcA1 THR 90 H -0.05 0.35 0.21 -0.55 8.28 8.24 1xtcA1 THR 90 HA -0.09 0.10 0.95 -0.75 4.39 4.59 1xtcA1 THR 90 HB -0.04 -0.12 -0.03 -0.04 4.32 4.09 1xtcA1 THR 90 HG23 -0.05 0.04 -0.35 -0.04 1.22 0.82 1xtcA1 ALA 91 H -0.08 0.18 0.13 -0.55 8.40 8.09 1xtcA1 ALA 91 HA 0.00 0.27 0.66 -0.75 4.34 4.52 1xtcA1 ALA 91 HB3 0.05 0.02 -0.13 -0.04 1.41 1.30 1xtcA1 PRO 92 HA -0.11 0.07 0.42 -0.51 4.44 4.32 1xtcA1 PRO 92 HB2 -0.03 0.01 0.21 -0.04 2.28 2.43 1xtcA1 PRO 92 HB3 -0.03 0.03 0.28 -0.04 2.02 2.25 1xtcA1 PRO 92 HG2 0.02 0.03 -0.02 -0.04 2.03 2.02 1xtcA1 PRO 92 HG3 -0.00 0.03 0.12 -0.04 2.03 2.14 1xtcA1 PRO 92 HD2 0.04 0.09 0.14 -0.04 3.68 3.91 1xtcA1 PRO 92 HD3 -0.01 0.19 0.17 -0.04 3.65 3.96 1xtcA1 ASN 93 H -0.08 0.10 -0.81 -0.55 8.53 7.20 1xtcA1 ASN 93 HA -0.17 0.23 0.76 -0.75 4.76 4.83 1xtcA1 ASN 93 HB2 -0.02 0.08 0.22 -0.04 2.88 3.12 1xtcA1 ASN 93 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.74 1xtcA1 ASN 93 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 1xtcA1 ASN 93 HD22 0.02 0.22 0.08 -0.04 7.74 8.02 1xtcA1 MET 94 H -0.22 0.27 -0.04 -0.55 8.47 7.94 1xtcA1 MET 94 HA -0.08 0.20 0.45 -0.75 4.52 4.34 1xtcA1 MET 94 HB2 -0.11 0.10 0.25 -0.04 2.15 2.36 1xtcA1 MET 94 HB3 -0.05 -0.12 -0.04 -0.04 2.03 1.79 1xtcA1 MET 94 HG2 -0.09 -0.00 0.06 -0.04 2.63 2.56 1xtcA1 MET 94 HG3 -0.07 -0.10 0.07 -0.04 2.56 2.42 1xtcA1 MET 94 HE3 -0.04 0.01 -0.14 -0.04 2.10 1.89 1xtcA1 PHE 95 H 0.05 0.64 0.28 -0.55 8.34 8.75 1xtcA1 PHE 95 HA 0.05 0.22 0.74 -0.75 4.62 4.87 1xtcA1 PHE 95 HB2 0.09 0.05 0.05 -0.04 3.15 3.29 1xtcA1 PHE 95 HB3 0.05 -0.03 -0.21 -0.04 3.06 2.83 1xtcA1 PHE 95 HD2 0.17 -0.00 -0.06 -0.04 7.28 7.35 1xtcA1 PHE 95 HE2 0.07 -0.03 -0.17 -0.04 7.38 7.20 1xtcA1 PHE 95 HZ 0.05 0.04 -0.29 -0.04 7.32 7.08 1xtcA1 ASN 96 H 0.23 0.26 0.03 -0.55 8.53 8.50 1xtcA1 ASN 96 HA 0.11 0.20 0.81 -0.75 4.76 5.13 1xtcA1 ASN 96 HB2 0.09 0.10 0.05 -0.04 2.88 3.08 1xtcA1 ASN 96 HB3 0.12 -0.03 0.19 -0.04 2.79 3.03 1xtcA1 ASN 96 HD21 0.06 0.01 -0.03 -0.04 7.03 7.04 1xtcA1 ASN 96 HD22 0.06 0.05 -0.02 -0.04 7.74 7.79 1xtcA1 VAL 97 H 0.11 0.57 0.17 -0.55 8.24 8.54 1xtcA1 VAL 97 HA 0.08 0.10 0.40 -0.75 4.13 3.96 1xtcA1 VAL 97 HB 0.08 -0.05 0.12 -0.04 2.12 2.22 1xtcA1 VAL 97 HG13 0.03 0.01 -0.03 -0.04 0.97 0.94 1xtcA1 VAL 97 HG23 0.11 0.09 -0.12 -0.04 0.95 0.99 1xtcA1 ASN 98 H 0.09 0.17 -0.13 -0.55 8.53 8.11 1xtcA1 ASN 98 HA 0.09 0.10 0.22 -0.75 4.76 4.41 1xtcA1 ASN 98 HB2 0.08 -0.02 0.09 -0.04 2.88 2.98 1xtcA1 ASN 98 HB3 0.07 0.08 -0.01 -0.04 2.79 2.89 1xtcA1 ASN 98 HD21 0.05 0.18 0.12 -0.04 7.03 7.34 1xtcA1 ASN 98 HD22 0.06 0.01 0.04 -0.04 7.74 7.81 1xtcA1 ASP 99 H 0.12 0.03 -0.24 -0.55 8.40 7.76 1xtcA1 ASP 99 HA 0.14 0.08 0.43 -0.75 4.63 4.52 1xtcA1 ASP 99 HB2 0.14 0.06 0.10 -0.04 2.71 2.96 1xtcA1 ASP 99 HB3 0.14 -0.02 0.16 -0.04 2.70 2.94 1xtcA1 VAL 100 H 0.18 0.22 -0.77 -0.55 8.24 7.32 1xtcA1 VAL 100 HA 0.47 0.16 0.88 -0.75 4.13 4.89 1xtcA1 VAL 100 HB 0.09 0.03 0.07 -0.04 2.12 2.26 1xtcA1 VAL 100 HG13 0.05 -0.03 -0.19 -0.04 0.97 0.75 1xtcA1 VAL 100 HG23 0.11 0.10 -0.09 -0.04 0.95 1.03 1xtcA1 LEU 101 H 0.18 0.56 0.13 -0.55 8.37 8.70 1xtcA1 LEU 101 HA 0.21 0.08 0.52 -0.75 4.35 4.40 1xtcA1 LEU 101 HB2 0.09 -0.01 -0.17 -0.04 1.64 1.50 1xtcA1 LEU 101 HB3 0.06 -0.02 -0.52 -0.04 1.64 1.11 1xtcA1 LEU 101 HG -0.02 0.04 -0.03 -0.04 1.64 1.59 1xtcA1 LEU 101 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.77 1xtcA1 LEU 101 HD23 -0.38 0.01 -0.14 -0.04 0.89 0.34 1xtcA1 GLY 102 H 0.22 0.37 -0.01 -0.55 8.43 8.46 1xtcA1 GLY 102 HA2 0.13 0.18 0.34 -0.51 4.01 4.15 1xtcA1 GLY 102 HA3 0.25 -0.01 0.30 -0.51 4.01 4.03 1xtcA1 ALA 103 H 0.06 0.19 0.26 -0.55 8.40 8.36 1xtcA1 ALA 103 HA -0.17 0.05 0.43 -0.75 4.34 3.91 1xtcA1 ALA 103 HB3 -0.85 -0.00 0.15 -0.04 1.41 0.67 1xtcA1 TYR 104 H -0.22 0.35 -0.10 -0.55 8.29 7.76 1xtcA1 TYR 104 HA -0.06 0.09 0.11 -0.75 4.56 3.95 1xtcA1 TYR 104 HB2 -0.22 0.08 0.08 -0.04 3.06 2.96 1xtcA1 TYR 104 HB3 -0.26 -0.02 0.12 -0.04 2.98 2.78 1xtcA1 TYR 104 HD2 -0.24 0.21 0.07 -0.04 7.15 7.14 1xtcA1 TYR 104 HE2 0.02 0.03 0.03 -0.04 6.85 6.88 1xtcA1 SER 105 H -0.00 0.44 -0.77 -0.55 8.46 7.58 1xtcA1 SER 105 HA 0.03 0.13 0.43 -0.75 4.49 4.32 1xtcA1 SER 105 HB2 0.06 -0.05 -0.16 -0.04 3.95 3.75 1xtcA1 SER 105 HB3 0.02 0.10 0.06 -0.04 3.93 4.07 1xtcA1 PRO 106 HA -0.21 0.07 0.31 -0.51 4.44 4.10 1xtcA1 PRO 106 HB2 -0.13 0.23 -0.14 -0.04 2.28 2.20 1xtcA1 PRO 106 HB3 -0.18 0.00 0.05 -0.04 2.02 1.86 1xtcA1 PRO 106 HG2 0.11 0.08 -0.08 -0.04 2.03 2.09 1xtcA1 PRO 106 HG3 0.19 0.06 0.02 -0.04 2.03 2.25 1xtcA1 PRO 106 HD2 0.03 0.04 0.12 -0.04 3.68 3.82 1xtcA1 PRO 106 HD3 0.06 0.24 0.33 -0.04 3.65 4.23 1xtcA1 HIS 107 H -0.03 -0.05 -0.56 -0.55 8.41 7.22 1xtcA1 HIS 107 HA 0.01 0.13 0.53 -0.75 4.63 4.56 1xtcA1 HIS 107 HB2 0.00 -0.01 -0.04 -0.04 3.26 3.18 1xtcA1 HIS 107 HB3 0.01 -0.11 0.13 -0.04 3.20 3.18 1xtcA1 HIS 107 HD2 -0.02 0.27 -0.04 -0.04 6.97 7.14 1xtcA1 HIS 107 HE1 0.00 -0.10 0.05 -0.04 7.75 7.65 1xtcA1 PRO 108 HA 0.05 -0.04 0.28 -0.51 4.44 4.22 1xtcA1 PRO 108 HB2 0.02 -0.07 0.18 -0.04 2.28 2.36 1xtcA1 PRO 108 HB3 0.02 0.03 0.09 -0.04 2.02 2.13 1xtcA1 PRO 108 HG2 -0.00 0.08 0.10 -0.04 2.03 2.16 1xtcA1 PRO 108 HG3 0.01 0.11 0.12 -0.04 2.03 2.22 1xtcA1 PRO 108 HD2 -0.02 0.23 0.02 -0.04 3.68 3.87 1xtcA1 PRO 108 HD3 -0.01 0.07 -0.05 -0.04 3.65 3.62 1xtcA1 ASP 109 H 0.04 0.17 0.01 -0.55 8.40 8.07 1xtcA1 ASP 109 HA 0.03 0.01 0.30 -0.75 4.63 4.22 1xtcA1 ASP 109 HB2 0.04 0.01 -0.23 -0.04 2.71 2.50 1xtcA1 ASP 109 HB3 0.02 0.01 -0.22 -0.04 2.70 2.48 1xtcA1 GLU 110 H 0.06 0.24 -0.45 -0.55 8.60 7.91 1xtcA1 GLU 110 HA 0.03 -0.02 0.52 -0.75 4.29 4.07 1xtcA1 GLU 110 HB2 0.09 0.48 0.13 -0.04 2.09 2.75 1xtcA1 GLU 110 HB3 0.04 -0.08 0.06 -0.04 1.99 1.96 1xtcA1 GLU 110 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 1xtcA1 GLU 110 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.28 1xtcA1 GLN 111 H 0.05 0.99 0.00 -0.55 8.47 8.97 1xtcA1 GLN 111 HA 0.06 -0.14 0.34 -0.75 4.36 3.87 1xtcA1 GLN 111 HB2 0.04 0.08 -0.01 -0.04 2.15 2.22 1xtcA1 GLN 111 HB3 0.05 -0.08 0.05 -0.04 2.02 2.00 1xtcA1 GLN 111 HG2 0.05 0.03 0.05 -0.04 2.40 2.49 1xtcA1 GLN 111 HG3 0.05 -0.02 -0.02 -0.04 2.39 2.36 1xtcA1 GLN 111 HE21 0.06 -0.05 -0.07 -0.04 6.97 6.87 1xtcA1 GLN 111 HE22 0.05 0.02 -0.07 -0.04 7.69 7.65 1xtcA1 GLU 112 H 0.07 0.02 0.06 -0.55 8.60 8.20 1xtcA1 GLU 112 HA 0.08 0.31 0.65 -0.75 4.29 4.58 1xtcA1 GLU 112 HB2 0.10 -0.16 -0.13 -0.04 2.09 1.86 1xtcA1 GLU 112 HB3 0.11 0.12 0.02 -0.04 1.99 2.21 1xtcA1 GLU 112 HG2 0.07 -0.13 -0.07 -0.04 2.34 2.17 1xtcA1 GLU 112 HG3 0.06 0.02 -0.05 -0.04 2.34 2.33 1xtcA1 VAL 113 H 0.09 0.37 0.25 -0.55 8.24 8.40 1xtcA1 VAL 113 HA 0.10 0.28 0.70 -0.75 4.13 4.45 1xtcA1 VAL 113 HB 0.06 -0.05 0.05 -0.04 2.12 2.13 1xtcA1 VAL 113 HG13 0.02 0.01 -0.17 -0.04 0.97 0.80 1xtcA1 VAL 113 HG23 0.06 -0.01 -0.16 -0.04 0.95 0.80 1xtcA1 SER 114 H 0.13 0.50 0.26 -0.55 8.46 8.80 1xtcA1 SER 114 HA 0.13 0.28 0.98 -0.75 4.49 5.13 1xtcA1 SER 114 HB2 0.14 -0.05 -0.02 -0.04 3.95 3.98 1xtcA1 SER 114 HB3 0.14 0.05 -0.24 -0.04 3.93 3.85 1xtcA1 ALA 115 H 0.09 0.53 0.19 -0.55 8.40 8.66 1xtcA1 ALA 115 HA 0.02 0.36 0.70 -0.75 4.34 4.67 1xtcA1 ALA 115 HB3 -0.00 0.03 -0.06 -0.04 1.41 1.33 1xtcA1 LEU 116 H 0.05 0.71 0.37 -0.55 8.37 8.95 1xtcA1 LEU 116 HA -0.74 0.11 0.73 -0.75 4.35 3.70 1xtcA1 LEU 116 HB2 0.23 -0.05 0.08 -0.04 1.64 1.86 1xtcA1 LEU 116 HB3 0.06 0.08 0.25 -0.04 1.64 1.99 1xtcA1 LEU 116 HG 0.14 -0.02 0.02 -0.04 1.64 1.75 1xtcA1 LEU 116 HD13 -0.12 0.01 -0.06 -0.04 0.93 0.71 1xtcA1 LEU 116 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 1xtcA1 GLY 117 H -0.32 1.06 0.40 -0.55 8.43 9.03 1xtcA1 GLY 117 HA2 -0.09 -0.06 0.33 -0.51 4.01 3.69 1xtcA1 GLY 117 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88 1xtcA1 GLY 118 H -0.01 0.21 -0.70 -0.55 8.43 7.39 1xtcA1 GLY 118 HA2 0.01 -0.08 0.17 -0.51 4.01 3.59 1xtcA1 GLY 118 HA3 0.04 0.21 0.76 -0.51 4.01 4.51 1xtcA1 ILE 119 H -0.08 0.60 0.21 -0.55 8.25 8.44 1xtcA1 ILE 119 HA -0.16 0.27 0.91 -0.75 4.18 4.44 1xtcA1 ILE 119 HB -0.11 -0.10 0.11 -0.04 1.89 1.75 1xtcA1 ILE 119 HG12 -0.07 0.03 -0.17 -0.04 1.49 1.24 1xtcA1 ILE 119 HG13 -0.06 0.08 -0.27 -0.04 1.21 0.92 1xtcA1 ILE 119 HG23 -0.13 -0.01 -0.31 -0.04 0.93 0.45 1xtcA1 ILE 119 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.65 1xtcA1 PRO 120 HA -0.50 0.38 0.41 -0.51 4.44 4.21 1xtcA1 PRO 120 HB2 -0.12 -0.18 -0.01 -0.04 2.28 1.93 1xtcA1 PRO 120 HB3 -0.68 0.10 0.07 -0.04 2.02 1.47 1xtcA1 PRO 120 HG2 -0.12 -0.07 0.09 -0.04 2.03 1.88 1xtcA1 PRO 120 HG3 -0.21 0.09 0.03 -0.04 2.03 1.90 1xtcA1 PRO 120 HD2 -0.24 0.17 0.20 -0.04 3.68 3.78 1xtcA1 PRO 120 HD3 -0.82 0.24 -0.07 -0.04 3.65 2.96 1xtcA1 TYR 121 H 0.00 0.88 0.30 -0.55 8.29 8.92 1xtcA1 TYR 121 HA -0.04 -0.02 0.21 -0.75 4.56 3.96 1xtcA1 TYR 121 HB2 -0.04 0.01 -0.30 -0.04 3.06 2.69 1xtcA1 TYR 121 HB3 -0.01 -0.03 -0.09 -0.04 2.98 2.80 1xtcA1 TYR 121 HD2 0.04 -0.03 -0.17 -0.04 7.15 6.95 1xtcA1 TYR 121 HE2 0.12 -0.08 -0.09 -0.04 6.85 6.77 1xtcA1 SER 122 H 0.13 0.01 -0.49 -0.55 8.46 7.56 1xtcA1 SER 122 HA 0.06 0.21 0.44 -0.75 4.49 4.44 1xtcA1 SER 122 HB2 0.29 -0.11 0.10 -0.04 3.95 4.19 1xtcA1 SER 122 HB3 0.16 0.04 0.15 -0.04 3.93 4.24 1xtcA1 GLN 123 H 0.01 0.70 0.09 -0.55 8.47 8.72 1xtcA1 GLN 123 HA -0.49 -0.02 0.30 -0.75 4.36 3.40 1xtcA1 GLN 123 HB2 -0.18 0.08 0.02 -0.04 2.15 2.03 1xtcA1 GLN 123 HB3 -0.20 -0.03 -0.20 -0.04 2.02 1.55 1xtcA1 GLN 123 HG2 -0.59 0.06 -0.16 -0.04 2.40 1.67 1xtcA1 GLN 123 HG3 -0.95 -0.05 -0.10 -0.04 2.39 1.24 1xtcA1 GLN 123 HE21 -0.12 -0.10 -0.08 -0.04 6.97 6.63 1xtcA1 GLN 123 HE22 -0.23 0.13 -0.19 -0.04 7.69 7.36 1xtcA1 ILE 124 H -0.05 0.13 -0.44 -0.55 8.25 7.34 1xtcA1 ILE 124 HA -0.00 0.00 0.25 -0.75 4.18 3.68 1xtcA1 ILE 124 HB 0.04 0.14 0.01 -0.04 1.89 2.04 1xtcA1 ILE 124 HG12 -0.09 -0.02 -0.15 -0.04 1.49 1.19 1xtcA1 ILE 124 HG13 -0.07 0.01 -0.24 -0.04 1.21 0.87 1xtcA1 ILE 124 HG23 0.34 -0.04 -0.17 -0.04 0.93 1.02 1xtcA1 ILE 124 HD13 -0.15 -0.04 -0.08 -0.04 0.88 0.57 1xtcA1 TYR 125 H -0.03 0.43 0.50 -0.55 8.29 8.64 1xtcA1 TYR 125 HA -0.59 0.07 0.26 -0.75 4.56 3.55 1xtcA1 TYR 125 HB2 -1.01 -0.01 0.12 -0.04 3.06 2.12 1xtcA1 TYR 125 HB3 -0.37 0.07 0.03 -0.04 2.98 2.67 1xtcA1 TYR 125 HD2 -0.51 0.03 -0.22 -0.04 7.15 6.41 1xtcA1 TYR 125 HE2 -0.11 -0.03 -0.09 -0.04 6.85 6.58 1xtcA1 GLY 126 H 0.16 0.31 -0.05 -0.55 8.43 8.31 1xtcA1 GLY 126 HA2 -0.59 0.14 0.32 -0.51 4.01 3.36 1xtcA1 GLY 126 HA3 -0.39 -0.01 0.46 -0.51 4.01 3.56 1xtcA1 TRP 127 H -0.63 0.35 0.28 -0.55 7.97 7.42 1xtcA1 TRP 127 HA -0.10 0.00 0.87 -0.75 4.62 4.64 1xtcA1 TRP 127 HB2 -0.22 0.10 -0.16 -0.04 3.23 2.90 1xtcA1 TRP 127 HB3 -0.16 0.02 -0.12 -0.04 3.23 2.94 1xtcA1 TRP 127 HD1 0.09 0.05 -0.31 -0.04 7.22 7.02 1xtcA1 TRP 127 HE1 -0.26 -0.05 -0.02 -0.04 10.20 9.82 1xtcA1 TRP 127 HE3 0.21 0.10 -0.39 -0.04 7.59 7.47 1xtcA1 TRP 127 HZ2 -0.07 -0.07 -0.03 -0.04 7.44 7.23 1xtcA1 TRP 127 HZ3 0.04 0.11 -0.13 -0.04 7.13 7.11 1xtcA1 TRP 127 HH2 0.07 0.00 -0.07 -0.04 7.19 7.15 1xtcA1 TYR 128 H 0.27 0.97 0.47 -0.55 8.29 9.46 1xtcA1 TYR 128 HA 0.13 0.29 0.68 -0.75 4.56 4.91 1xtcA1 TYR 128 HB2 0.05 -0.11 0.10 -0.04 3.06 3.05 1xtcA1 TYR 128 HB3 -0.00 0.11 0.10 -0.04 2.98 3.14 1xtcA1 TYR 128 HD2 0.05 0.14 -0.10 -0.04 7.15 7.19 1xtcA1 TYR 128 HE2 0.06 0.09 -0.20 -0.04 6.85 6.76 1xtcA1 ARG 129 H 0.29 0.32 0.32 -0.55 8.46 8.83 1xtcA1 ARG 129 HA 0.21 0.22 1.08 -0.75 4.34 5.09 1xtcA1 ARG 129 HB2 0.41 0.00 0.16 -0.04 1.90 2.43 1xtcA1 ARG 129 HB3 0.23 -0.05 0.12 -0.04 1.80 2.06 1xtcA1 ARG 129 HG2 0.10 0.10 0.12 -0.04 1.67 1.94 1xtcA1 ARG 129 HG3 0.36 -0.01 0.04 -0.04 1.67 2.02 1xtcA1 ARG 129 HD2 0.10 -0.03 -0.01 -0.04 3.22 3.25 1xtcA1 ARG 129 HD3 0.13 -0.03 0.00 -0.04 3.22 3.28 1xtcA1 VAL 130 H -0.24 1.12 0.34 -0.55 8.24 8.92 1xtcA1 VAL 130 HA -0.28 0.08 0.88 -0.75 4.13 4.05 1xtcA1 VAL 130 HB -1.46 -0.03 -0.05 -0.04 2.12 0.54 1xtcA1 VAL 130 HG13 -0.52 -0.02 -0.20 -0.04 0.97 0.19 1xtcA1 VAL 130 HG23 -0.43 -0.02 -0.49 -0.04 0.95 -0.02 1xtcA1 HIS 131 H -0.30 0.35 0.03 -0.55 8.41 7.95 1xtcA1 HIS 131 HA -0.01 0.16 0.74 -0.75 4.63 4.76 1xtcA1 HIS 131 HB2 -0.50 -0.07 -0.03 -0.04 3.26 2.62 1xtcA1 HIS 131 HB3 -0.18 -0.04 -0.09 -0.04 3.20 2.85 1xtcA1 HIS 131 HD2 -0.08 -0.03 -0.10 -0.04 6.97 6.72 1xtcA1 HIS 131 HE1 -0.10 -0.04 -0.06 -0.04 7.75 7.51 1xtcA1 PHE 132 H 0.76 0.04 0.09 -0.55 8.34 8.67 1xtcA1 PHE 132 HA 0.04 -0.00 0.38 -0.75 4.62 4.28 1xtcA1 PHE 132 HB2 0.10 0.07 -0.05 -0.04 3.15 3.23 1xtcA1 PHE 132 HB3 0.05 0.01 0.17 -0.04 3.06 3.25 1xtcA1 PHE 132 HD2 0.06 -0.03 0.11 -0.04 7.28 7.39 1xtcA1 PHE 132 HE2 0.02 -0.00 0.03 -0.04 7.38 7.39 1xtcA1 PHE 132 HZ 0.01 0.01 0.02 -0.04 7.32 7.31 1xtcA1 GLY 133 H 0.16 0.17 -0.26 -0.55 8.43 7.95 1xtcA1 GLY 133 HA2 0.13 0.06 0.25 -0.51 4.01 3.94 1xtcA1 GLY 133 HA3 0.09 -0.00 0.32 -0.51 4.01 3.90 1xtcA1 VAL 134 H 0.03 0.64 0.53 -0.55 8.24 8.90 1xtcA1 VAL 134 HA -0.00 -0.14 0.42 -0.75 4.13 3.65 1xtcA1 VAL 134 HB 0.01 0.06 0.25 -0.04 2.12 2.40 1xtcA1 VAL 134 HG13 -0.16 0.03 -0.08 -0.04 0.97 0.71 1xtcA1 VAL 134 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.91 1xtcA1 LEU 135 H -0.16 0.00 0.18 -0.55 8.37 7.85 1xtcA1 LEU 135 HA -0.31 0.10 0.41 -0.75 4.35 3.79 1xtcA1 LEU 135 HB2 -0.68 0.03 0.04 -0.04 1.64 0.98 1xtcA1 LEU 135 HB3 -0.39 -0.05 0.06 -0.04 1.64 1.22 1xtcA1 LEU 135 HG -0.27 -0.01 -0.59 -0.04 1.64 0.73 1xtcA1 LEU 135 HD13 -0.30 0.01 -0.12 -0.04 0.93 0.48 1xtcA1 LEU 135 HD23 -0.47 -0.02 -0.14 -0.04 0.89 0.22 1xtcA1 ASP 136 H -0.15 0.35 0.23 -0.55 8.40 8.27 1xtcA1 ASP 136 HA -0.02 0.04 0.77 -0.75 4.63 4.67 1xtcA1 ASP 136 HB2 0.31 0.07 0.04 -0.04 2.71 3.08 1xtcA1 ASP 136 HB3 0.13 0.31 0.34 -0.04 2.70 3.44 1xtcA1 GLU 137 H -0.03 0.21 0.12 -0.55 8.60 8.35 1xtcA1 GLU 137 HA -0.07 0.07 0.29 -0.75 4.29 3.83 1xtcA1 GLU 137 HB2 -0.03 0.00 0.12 -0.04 2.09 2.14 1xtcA1 GLU 137 HB3 0.00 0.00 0.08 -0.04 1.99 2.03 1xtcA1 GLU 137 HG2 -0.16 -0.01 -0.03 -0.04 2.34 2.10 1xtcA1 GLU 137 HG3 -0.08 0.01 0.02 -0.04 2.34 2.25 1xtcA1 GLN 138 H 0.07 0.07 -0.65 -0.55 8.47 7.41 1xtcA1 GLN 138 HA -0.03 0.05 0.54 -0.75 4.36 4.17 1xtcA1 GLN 138 HB2 0.00 -0.06 0.04 -0.04 2.15 2.09 1xtcA1 GLN 138 HB3 -0.10 0.03 0.03 -0.04 2.02 1.95 1xtcA1 GLN 138 HG2 -0.04 0.00 0.03 -0.04 2.40 2.35 1xtcA1 GLN 138 HG3 -0.02 -0.01 0.00 -0.04 2.39 2.32 1xtcA1 GLN 138 HE21 -0.08 0.04 0.02 -0.04 6.97 6.91 1xtcA1 GLN 138 HE22 -0.05 -0.02 0.03 -0.04 7.69 7.60 1xtcA1 LEU 139 H -0.17 0.13 0.20 -0.55 8.37 7.98 1xtcA1 LEU 139 HA -0.60 0.18 0.78 -0.75 4.35 3.96 1xtcA1 LEU 139 HB2 -0.11 0.05 0.04 -0.04 1.64 1.58 1xtcA1 LEU 139 HB3 -0.19 -0.03 -0.02 -0.04 1.64 1.36 1xtcA1 LEU 139 HG -0.84 0.01 -0.15 -0.04 1.64 0.61 1xtcA1 LEU 139 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.86 1xtcA1 LEU 139 HD23 -0.33 -0.04 -0.25 -0.04 0.89 0.23 1xtcA1 HIS 140 H -0.63 0.45 0.22 -0.55 8.41 7.90 1xtcA1 HIS 140 HA -0.36 0.08 0.66 -0.75 4.63 4.25 1xtcA1 HIS 140 HB2 -1.51 0.02 0.29 -0.04 3.26 2.02 1xtcA1 HIS 140 HB3 -0.72 0.03 0.11 -0.04 3.20 2.57 1xtcA1 HIS 140 HD2 -0.11 0.00 -0.08 -0.04 6.97 6.74 1xtcA1 HIS 140 HE1 0.12 -0.05 0.01 -0.04 7.75 7.79 1xtcA1 ARG 141 H -0.31 0.18 0.22 -0.55 8.46 8.00 1xtcA1 ARG 141 HA -0.51 0.13 0.55 -0.75 4.34 3.75 1xtcA1 ARG 141 HB2 -0.22 -0.03 0.15 -0.04 1.90 1.76 1xtcA1 ARG 141 HB3 -0.26 0.02 0.04 -0.04 1.80 1.55 1xtcA1 ARG 141 HG2 -0.23 0.01 0.06 -0.04 1.67 1.46 1xtcA1 ARG 141 HG3 -0.33 0.01 0.05 -0.04 1.67 1.36 1xtcA1 ARG 141 HD2 -0.11 -0.02 0.04 -0.04 3.22 3.09 1xtcA1 ARG 141 HD3 -0.10 -0.01 0.02 -0.04 3.22 3.08 1xtcA1 ASN 142 H -0.43 0.33 0.26 -0.55 8.53 8.14 1xtcA1 ASN 142 HA -0.26 0.10 1.15 -0.75 4.76 5.00 1xtcA1 ASN 142 HB2 -0.33 -0.11 -0.24 -0.04 2.88 2.16 1xtcA1 ASN 142 HB3 -0.21 0.13 -0.25 -0.04 2.79 2.41 1xtcA1 ASN 142 HD21 -0.72 0.01 -0.11 -0.04 7.03 6.16 1xtcA1 ASN 142 HD22 -0.11 0.19 -0.10 -0.04 7.74 7.68 1xtcA1 ARG 143 H -0.07 0.14 0.12 -0.55 8.46 8.09 1xtcA1 ARG 143 HA -0.03 0.04 0.46 -0.75 4.34 4.05 1xtcA1 ARG 143 HB2 0.00 -0.00 0.13 -0.04 1.90 1.99 1xtcA1 ARG 143 HB3 0.08 0.02 0.08 -0.04 1.80 1.94 1xtcA1 ARG 143 HG2 0.00 -0.01 0.05 -0.04 1.67 1.67 1xtcA1 ARG 143 HG3 0.04 -0.00 0.01 -0.04 1.67 1.68 1xtcA1 ARG 143 HD2 0.06 0.03 -0.04 -0.04 3.22 3.23 1xtcA1 ARG 143 HD3 0.01 -0.26 0.20 -0.04 3.22 3.13 1xtcA1 GLY 144 H -0.01 0.13 0.07 -0.55 8.43 8.07 1xtcA1 GLY 144 HA2 0.09 -0.06 0.24 -0.51 4.01 3.76 1xtcA1 GLY 144 HA3 -0.11 0.23 0.62 -0.51 4.01 4.24 1xtcA1 TYR 145 H -0.02 0.43 -0.31 -0.55 8.29 7.83 1xtcA1 TYR 145 HA 0.03 0.37 0.62 -0.75 4.56 4.82 1xtcA1 TYR 145 HB2 -0.11 0.26 -0.14 -0.04 3.06 3.03 1xtcA1 TYR 145 HB3 -0.17 0.12 0.21 -0.04 2.98 3.10 1xtcA1 TYR 145 HD2 -0.02 0.23 -0.04 -0.04 7.15 7.29 1xtcA1 TYR 145 HE2 0.22 -0.06 -0.04 -0.04 6.85 6.93 1xtcA1 ARG 146 H -0.13 0.32 0.21 -0.55 8.46 8.31 1xtcA1 ARG 146 HA -0.27 0.00 0.73 -0.75 4.34 4.05 1xtcA1 ARG 146 HB2 -0.09 0.15 0.15 -0.04 1.90 2.07 1xtcA1 ARG 146 HB3 -0.15 -0.11 0.11 -0.04 1.80 1.61 1xtcA1 ARG 146 HG2 -0.15 -0.03 0.01 -0.04 1.67 1.46 1xtcA1 ARG 146 HG3 -0.12 -0.05 0.05 -0.04 1.67 1.51 1xtcA1 ARG 146 HD2 -0.09 0.06 -0.00 -0.04 3.22 3.14 1xtcA1 ARG 146 HD3 -0.10 -0.01 -0.02 -0.04 3.22 3.05 1xtcA1 ASP 147 H -0.29 0.20 0.20 -0.55 8.40 7.96 1xtcA1 ASP 147 HA -0.18 0.19 0.75 -0.75 4.63 4.63 1xtcA1 ASP 147 HB2 0.03 0.09 0.05 -0.04 2.71 2.83 1xtcA1 ASP 147 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.69 1xtcA1 ARG 148 H -0.05 0.09 0.05 -0.55 8.46 7.99 1xtcA1 ARG 148 HA 0.00 0.10 0.39 -0.75 4.34 4.08 1xtcA1 ARG 148 HB2 -0.01 -0.00 0.06 -0.04 1.90 1.91 1xtcA1 ARG 148 HB3 -0.01 -0.07 -0.01 -0.04 1.80 1.66 1xtcA1 ARG 148 HG2 0.02 0.10 -0.54 -0.04 1.67 1.21 1xtcA1 ARG 148 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 1xtcA1 ARG 148 HD2 0.01 0.03 -0.08 -0.04 3.22 3.13 1xtcA1 ARG 148 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.10 1xtcA1 TYR 149 H 0.02 -0.05 -0.40 -0.55 8.29 7.31 1xtcA1 TYR 149 HA -0.13 0.10 0.43 -0.75 4.56 4.21 1xtcA1 TYR 149 HB2 -0.20 -0.06 0.00 -0.04 3.06 2.76 1xtcA1 TYR 149 HB3 -0.39 -0.01 -0.01 -0.04 2.98 2.53 1xtcA1 TYR 149 HD2 -0.63 -0.01 -0.05 -0.04 7.15 6.42 1xtcA1 TYR 149 HE2 -0.20 -0.00 -0.05 -0.04 6.85 6.56 1xtcA1 TYR 150 H -0.09 0.32 -0.13 -0.55 8.29 7.84 1xtcA1 TYR 150 HA -0.17 0.10 0.53 -0.75 4.56 4.26 1xtcA1 TYR 150 HB2 0.20 0.15 0.18 -0.04 3.06 3.55 1xtcA1 TYR 150 HB3 0.15 -0.01 0.07 -0.04 2.98 3.15 1xtcA1 TYR 150 HD2 0.01 0.11 -0.05 -0.04 7.15 7.18 1xtcA1 TYR 150 HE2 0.08 -0.05 -0.24 -0.04 6.85 6.61 1xtcA1 SER 151 H 0.10 0.57 -0.09 -0.55 8.46 8.49 1xtcA1 SER 151 HA 0.08 0.09 0.07 -0.75 4.49 3.97 1xtcA1 SER 151 HB2 0.05 0.10 0.03 -0.04 3.95 4.10 1xtcA1 SER 151 HB3 0.05 -0.09 0.15 -0.04 3.93 3.99 1xtcA1 ASN 152 H -0.03 0.27 -1.30 -0.55 8.53 6.93 1xtcA1 ASN 152 HA -0.02 0.08 0.95 -0.75 4.76 5.02 1xtcA1 ASN 152 HB2 -0.07 0.17 -0.03 -0.04 2.88 2.91 1xtcA1 ASN 152 HB3 -0.12 -0.05 -0.10 -0.04 2.79 2.47 1xtcA1 ASN 152 HD21 -0.01 -0.08 0.10 -0.04 7.03 7.00 1xtcA1 ASN 152 HD22 -0.03 -0.03 0.16 -0.04 7.74 7.80 1xtcA1 LEU 153 H -0.01 0.61 0.25 -0.55 8.37 8.66 1xtcA1 LEU 153 HA -0.05 -0.04 0.85 -0.75 4.35 4.35 1xtcA1 LEU 153 HB2 -0.12 0.03 0.16 -0.04 1.64 1.67 1xtcA1 LEU 153 HB3 0.03 0.29 0.12 -0.04 1.64 2.04 1xtcA1 LEU 153 HG -0.05 -0.06 0.13 -0.04 1.64 1.62 1xtcA1 LEU 153 HD13 -0.19 0.01 0.05 -0.04 0.93 0.75 1xtcA1 LEU 153 HD23 -0.26 -0.03 -0.08 -0.04 0.89 0.49 1xtcA1 ASP 154 H -0.02 0.12 0.22 -0.55 8.40 8.18 1xtcA1 ASP 154 HA -0.01 0.16 0.47 -0.75 4.63 4.49 1xtcA1 ASP 154 HB2 -0.01 -0.18 0.07 -0.04 2.71 2.56 1xtcA1 ASP 154 HB3 -0.01 0.34 0.01 -0.04 2.70 3.01 1xtcA1 ILE 155 H -0.02 0.14 -0.05 -0.55 8.25 7.77 1xtcA1 ILE 155 HA -0.07 0.17 -0.00 -0.75 4.18 3.53 1xtcA1 ILE 155 HB -0.05 0.10 0.13 -0.04 1.89 2.03 1xtcA1 ILE 155 HG12 -0.00 -0.05 -0.05 -0.04 1.49 1.35 1xtcA1 ILE 155 HG13 -0.01 0.05 -0.27 -0.04 1.21 0.94 1xtcA1 ILE 155 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.83 1xtcA1 ILE 155 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1xtcA1 ALA 156 H -0.04 0.21 -0.04 -0.55 8.40 7.99 1xtcA1 ALA 156 HA -0.03 -0.00 0.43 -0.75 4.34 3.98 1xtcA1 ALA 156 HB3 -0.21 0.21 -0.03 -0.04 1.41 1.34 1xtcA1 PRO 157 HA 0.01 0.02 0.25 -0.51 4.44 4.22 1xtcA1 PRO 157 HB2 -0.03 -0.06 0.01 -0.04 2.28 2.16 1xtcA1 PRO 157 HB3 -0.00 0.07 0.10 -0.04 2.02 2.14 1xtcA1 PRO 157 HG2 0.00 -0.01 0.14 -0.04 2.03 2.13 1xtcA1 PRO 157 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 1xtcA1 PRO 157 HD2 0.00 0.16 0.25 -0.04 3.68 4.05 1xtcA1 PRO 157 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 1xtcA1 ALA 158 H 0.02 0.15 0.20 -0.55 8.40 8.23 1xtcA1 ALA 158 HA 0.12 0.13 0.34 -0.75 4.34 4.18 1xtcA1 ALA 158 HB3 0.06 0.06 0.05 -0.04 1.41 1.54 1xtcA1 ALA 159 H -0.24 0.07 -0.43 -0.55 8.40 7.25 1xtcA1 ALA 159 HA -1.62 0.09 0.48 -0.75 4.34 2.54 1xtcA1 ALA 159 HB3 -0.24 0.02 0.03 -0.04 1.41 1.18 1xtcA1 ASP 160 H -0.09 0.66 -0.32 -0.55 8.40 8.10 1xtcA1 ASP 160 HA -0.02 0.10 0.69 -0.75 4.63 4.64 1xtcA1 ASP 160 HB2 0.20 0.29 0.05 -0.04 2.71 3.20 1xtcA1 ASP 160 HB3 0.25 0.00 -0.04 -0.04 2.70 2.87 1xtcA1 GLY 161 H -0.12 0.32 -0.23 -0.55 8.43 7.85 1xtcA1 GLY 161 HA2 -0.63 0.08 0.46 -0.51 4.01 3.40 1xtcA1 GLY 161 HA3 -0.64 0.08 0.26 -0.51 4.01 3.20 1xtcA1 TYR 162 H -0.16 0.18 -0.31 -0.55 8.29 7.45 1xtcA1 TYR 162 HA 0.39 0.13 0.38 -0.75 4.56 4.71 1xtcA1 TYR 162 HB2 0.09 0.10 0.05 -0.04 3.06 3.26 1xtcA1 TYR 162 HB3 0.56 -0.01 -0.01 -0.04 2.98 3.48 1xtcA1 TYR 162 HD2 0.28 0.08 -0.02 -0.04 7.15 7.45 1xtcA1 TYR 162 HE2 0.05 0.12 0.04 -0.04 6.85 7.02 1xtcA1 GLY 163 H 0.17 0.16 -0.31 -0.55 8.43 7.91 1xtcA1 GLY 163 HA2 0.31 0.20 0.29 -0.51 4.01 4.30 1xtcA1 GLY 163 HA3 0.17 0.10 0.30 -0.51 4.01 4.08 1xtcA1 LEU 164 H 0.08 0.15 -0.39 -0.55 8.37 7.66 1xtcA1 LEU 164 HA 0.08 0.13 0.40 -0.75 4.35 4.21 1xtcA1 LEU 164 HB2 -0.17 0.12 -0.14 -0.04 1.64 1.41 1xtcA1 LEU 164 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.60 1xtcA1 LEU 164 HG -0.03 0.05 0.05 -0.04 1.64 1.67 1xtcA1 LEU 164 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1xtcA1 LEU 164 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.85 1xtcA1 ALA 165 H 0.09 0.30 -0.29 -0.55 8.40 7.95 1xtcA1 ALA 165 HA -0.27 -0.00 0.42 -0.75 4.34 3.73 1xtcA1 ALA 165 HB3 -0.57 0.03 -0.01 -0.04 1.41 0.82 1xtcA1 GLY 166 H 0.00 0.20 -0.23 -0.55 8.43 7.86 1xtcA1 GLY 166 HA2 0.11 0.14 0.20 -0.51 4.01 3.95 1xtcA1 GLY 166 HA3 -0.04 -0.07 0.20 -0.51 4.01 3.59 1xtcA1 PHE 167 H -0.65 0.05 -0.04 -0.55 8.34 7.15 1xtcA1 PHE 167 HA -0.20 0.08 0.51 -0.75 4.62 4.26 1xtcA1 PHE 167 HB2 -1.34 0.05 -0.03 -0.04 3.15 1.79 1xtcA1 PHE 167 HB3 -1.03 -0.05 0.03 -0.04 3.06 1.97 1xtcA1 PHE 167 HD2 -2.29 0.04 -0.05 -0.04 7.28 4.94 1xtcA1 PHE 167 HE2 -1.90 0.08 -0.03 -0.04 7.38 5.49 1xtcA1 PHE 167 HZ -1.28 0.07 0.04 -0.04 7.32 6.10 1xtcA1 PRO 168 HA 0.15 0.14 0.36 -0.51 4.44 4.58 1xtcA1 PRO 168 HB2 0.15 -0.08 0.02 -0.04 2.28 2.33 1xtcA1 PRO 168 HB3 0.10 0.06 0.13 -0.04 2.02 2.27 1xtcA1 PRO 168 HG2 0.18 0.01 0.07 -0.04 2.03 2.25 1xtcA1 PRO 168 HG3 0.08 0.08 0.09 -0.04 2.03 2.24 1xtcA1 PRO 168 HD2 -0.08 0.01 0.19 -0.04 3.68 3.76 1xtcA1 PRO 168 HD3 0.32 0.21 0.25 -0.04 3.65 4.38 1xtcA1 PRO 169 HA 0.24 0.08 0.59 -0.51 4.44 4.84 1xtcA1 PRO 169 HB2 0.07 0.00 0.10 -0.04 2.28 2.42 1xtcA1 PRO 169 HB3 0.05 0.21 0.20 -0.04 2.02 2.45 1xtcA1 PRO 169 HG2 0.06 0.02 0.10 -0.04 2.03 2.16 1xtcA1 PRO 169 HG3 0.08 0.10 0.09 -0.04 2.03 2.26 1xtcA1 PRO 169 HD2 0.10 0.06 0.20 -0.04 3.68 4.00 1xtcA1 PRO 169 HD3 0.12 0.13 0.20 -0.04 3.65 4.06 1xtcA1 GLU 170 H 0.14 0.04 -0.29 -0.55 8.60 7.95 1xtcA1 GLU 170 HA 0.12 0.30 0.82 -0.75 4.29 4.77 1xtcA1 GLU 170 HB2 0.04 0.02 0.17 -0.04 2.09 2.28 1xtcA1 GLU 170 HB3 0.06 0.02 0.00 -0.04 1.99 2.03 1xtcA1 GLU 170 HG2 0.08 -0.08 -0.05 -0.04 2.34 2.25 1xtcA1 GLU 170 HG3 0.05 -0.01 -0.08 -0.04 2.34 2.26 1xtcA1 HIS 171 H 0.26 0.42 -0.41 -0.55 8.41 8.13 1xtcA1 HIS 171 HA -0.10 0.07 0.48 -0.75 4.63 4.32 1xtcA1 HIS 171 HB2 -0.03 -0.02 0.01 -0.04 3.26 3.19 1xtcA1 HIS 171 HB3 -0.26 0.08 -0.02 -0.04 3.20 2.96 1xtcA1 HIS 171 HD2 -0.04 0.03 0.04 -0.04 6.97 6.95 1xtcA1 HIS 171 HE1 -1.81 0.02 0.03 -0.04 7.75 5.95 1xtcA1 ARG 172 H -0.82 0.13 0.13 -0.55 8.46 7.36 1xtcA1 ARG 172 HA -0.15 0.21 0.31 -0.75 4.34 3.95 1xtcA1 ARG 172 HB2 -0.13 0.04 0.03 -0.04 1.90 1.80 1xtcA1 ARG 172 HB3 -0.22 0.06 0.11 -0.04 1.80 1.71 1xtcA1 ARG 172 HG2 -0.68 -0.08 0.11 -0.04 1.67 0.98 1xtcA1 ARG 172 HG3 -0.16 0.01 -0.05 -0.04 1.67 1.43 1xtcA1 ARG 172 HD2 -0.09 0.03 0.01 -0.04 3.22 3.13 1xtcA1 ARG 172 HD3 -0.20 0.01 0.04 -0.04 3.22 3.03 1xtcA1 ALA 173 H -0.70 0.08 -0.13 -0.55 8.40 7.11 1xtcA1 ALA 173 HA -0.09 0.04 0.38 -0.75 4.34 3.92 1xtcA1 ALA 173 HB3 -1.99 0.02 -0.03 -0.04 1.41 -0.63 1xtcA1 TRP 174 H -0.12 0.30 -0.42 -0.55 7.97 7.18 1xtcA1 TRP 174 HA 0.13 0.03 0.42 -0.75 4.62 4.45 1xtcA1 TRP 174 HB2 0.01 0.17 -0.08 -0.04 3.23 3.28 1xtcA1 TRP 174 HB3 0.04 0.07 -0.13 -0.04 3.23 3.17 1xtcA1 TRP 174 HD1 0.06 0.11 -0.08 -0.04 7.22 7.26 1xtcA1 TRP 174 HE1 0.05 0.40 -0.07 -0.04 10.20 10.54 1xtcA1 TRP 174 HE3 0.23 0.02 -0.07 -0.04 7.59 7.73 1xtcA1 TRP 174 HZ2 -0.07 -0.16 0.02 -0.04 7.44 7.20 1xtcA1 TRP 174 HZ3 0.39 0.05 0.01 -0.04 7.13 7.54 1xtcA1 TRP 174 HH2 0.08 0.15 0.03 -0.04 7.19 7.41 1xtcA1 ARG 175 H 0.12 0.26 -0.41 -0.55 8.46 7.87 1xtcA1 ARG 175 HA 0.09 0.27 0.68 -0.75 4.34 4.62 1xtcA1 ARG 175 HB2 0.05 -0.01 0.01 -0.04 1.90 1.92 1xtcA1 ARG 175 HB3 0.03 -0.09 0.13 -0.04 1.80 1.83 1xtcA1 ARG 175 HG2 0.09 0.18 -0.15 -0.04 1.67 1.75 1xtcA1 ARG 175 HG3 0.05 -0.06 -0.24 -0.04 1.67 1.38 1xtcA1 ARG 175 HD2 0.02 -0.16 0.11 -0.04 3.22 3.15 1xtcA1 ARG 175 HD3 0.02 0.54 0.07 -0.04 3.22 3.81 1xtcA1 GLU 176 H 0.14 0.15 -0.14 -0.55 8.60 8.20 1xtcA1 GLU 176 HA 0.03 0.17 0.71 -0.75 4.29 4.45 1xtcA1 GLU 176 HB2 0.24 0.03 0.05 -0.04 2.09 2.37 1xtcA1 GLU 176 HB3 0.08 -0.06 0.19 -0.04 1.99 2.16 1xtcA1 GLU 176 HG2 0.04 0.04 -0.10 -0.04 2.34 2.28 1xtcA1 GLU 176 HG3 0.04 0.19 -0.20 -0.04 2.34 2.33 1xtcA1 GLU 177 H -0.02 0.14 0.17 -0.55 8.60 8.35 1xtcA1 GLU 177 HA -0.09 0.10 0.70 -0.75 4.29 4.24 1xtcA1 GLU 177 HB2 -0.04 -0.02 0.17 -0.04 2.09 2.15 1xtcA1 GLU 177 HB3 -0.09 0.03 0.00 -0.04 1.99 1.89 1xtcA1 GLU 177 HG2 0.13 0.02 0.03 -0.04 2.34 2.48 1xtcA1 GLU 177 HG3 0.11 0.05 -0.03 -0.04 2.34 2.43 1xtcA1 PRO 178 HA -0.11 0.05 0.38 -0.51 4.44 4.24 1xtcA1 PRO 178 HB2 -0.39 0.05 -0.03 -0.04 2.28 1.86 1xtcA1 PRO 178 HB3 -0.33 0.01 0.06 -0.04 2.02 1.71 1xtcA1 PRO 178 HG2 -2.40 0.09 -0.04 -0.04 2.03 -0.36 1xtcA1 PRO 178 HG3 -1.50 0.06 0.02 -0.04 2.03 0.56 1xtcA1 PRO 178 HD2 -2.42 0.11 0.32 -0.04 3.68 1.65 1xtcA1 PRO 178 HD3 -0.85 0.09 0.11 -0.04 3.65 2.95 1xtcA1 TRP 179 H -0.51 0.21 -0.18 -0.55 7.97 6.94 1xtcA1 TRP 179 HA 0.33 0.03 0.45 -0.75 4.62 4.67 1xtcA1 TRP 179 HB2 0.04 0.53 0.10 -0.04 3.23 3.86 1xtcA1 TRP 179 HB3 0.44 -0.02 0.01 -0.04 3.23 3.62 1xtcA1 TRP 179 HD1 0.27 0.08 0.08 -0.04 7.22 7.61 1xtcA1 TRP 179 HE1 0.10 0.31 0.10 -0.04 10.20 10.67 1xtcA1 TRP 179 HE3 -0.20 0.16 -0.02 -0.04 7.59 7.49 1xtcA1 TRP 179 HZ2 0.06 0.05 -0.31 -0.04 7.44 7.20 1xtcA1 TRP 179 HZ3 0.14 -0.07 0.03 -0.04 7.13 7.19 1xtcA1 TRP 179 HH2 0.14 -0.10 0.03 -0.04 7.19 7.22 1xtcA1 ILE 180 H 0.11 0.56 -0.12 -0.55 8.25 8.24 1xtcA1 ILE 180 HA 0.10 0.25 0.31 -0.75 4.18 4.08 1xtcA1 ILE 180 HB -0.00 0.11 -0.30 -0.04 1.89 1.66 1xtcA1 ILE 180 HG12 -0.16 -0.11 -0.09 -0.04 1.49 1.10 1xtcA1 ILE 180 HG13 -0.11 -0.03 0.12 -0.04 1.21 1.15 1xtcA1 ILE 180 HG23 -0.59 -0.08 -0.23 -0.04 0.93 -0.01 1xtcA1 ILE 180 HD13 0.03 0.18 0.18 -0.04 0.88 1.22 1xtcA1 HIS 181 H -0.10 0.31 -0.54 -0.55 8.41 7.54 1xtcA1 HIS 181 HA -0.08 0.20 0.79 -0.75 4.63 4.79 1xtcA1 HIS 181 HB2 -0.50 0.04 -0.09 -0.04 3.26 2.67 1xtcA1 HIS 181 HB3 -0.20 -0.04 0.12 -0.04 3.20 3.04 1xtcA1 HIS 181 HD2 -0.10 -0.00 0.00 -0.04 6.97 6.82 1xtcA1 HIS 181 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.61 1xtcA1 HIS 182 H 0.11 0.51 -0.00 -0.55 8.41 8.48 1xtcA1 HIS 182 HA 0.16 0.15 0.69 -0.75 4.63 4.87 1xtcA1 HIS 182 HB2 0.44 0.03 -0.00 -0.04 3.26 3.69 1xtcA1 HIS 182 HB3 0.31 -0.13 -0.02 -0.04 3.20 3.31 1xtcA1 HIS 182 HD2 0.15 0.04 0.17 -0.04 6.97 7.29 1xtcA1 HIS 182 HE1 0.23 -0.10 -0.01 -0.04 7.75 7.83 1xtcA1 ALA 183 H 0.14 0.25 0.14 -0.55 8.40 8.39 1xtcA1 ALA 183 HA -0.44 0.01 0.30 -0.75 4.34 3.45 1xtcA1 ALA 183 HB3 -0.35 -0.01 0.07 -0.04 1.41 1.07 1xtcA1 PRO 184 HA -0.10 0.02 0.37 -0.51 4.44 4.23 1xtcA1 PRO 184 HB2 -0.17 0.08 0.06 -0.04 2.28 2.20 1xtcA1 PRO 184 HB3 -0.08 -0.03 0.21 -0.04 2.02 2.08 1xtcA1 PRO 184 HG2 -0.35 -0.08 0.10 -0.04 2.03 1.66 1xtcA1 PRO 184 HG3 -0.05 0.23 0.24 -0.04 2.03 2.40 1xtcA1 PRO 184 HD2 -0.95 -0.03 0.24 -0.04 3.68 2.90 1xtcA1 PRO 184 HD3 -0.07 0.18 0.33 -0.04 3.65 4.05 1xtcA1 PRO 185 HA -0.10 0.09 0.54 -0.51 4.44 4.46 1xtcA1 PRO 185 HB2 -0.05 0.00 0.04 -0.04 2.28 2.23 1xtcA1 PRO 185 HB3 -0.05 -0.00 0.13 -0.04 2.02 2.06 1xtcA1 PRO 185 HG2 -0.03 0.01 0.10 -0.04 2.03 2.06 1xtcA1 PRO 185 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 1xtcA1 PRO 185 HD2 -0.07 0.09 0.23 -0.04 3.68 3.89 1xtcA1 PRO 185 HD3 -0.06 0.13 0.26 -0.04 3.65 3.94 1xtcA1 GLY 186 H -0.09 0.16 0.15 -0.55 8.43 8.11 1xtcA1 GLY 186 HA2 -0.06 -0.00 0.26 -0.51 4.01 3.70 1xtcA1 GLY 186 HA3 -0.06 0.03 0.26 -0.51 4.01 3.73 1xtcA1 CYS 187 H -0.24 0.21 -0.95 -0.55 8.50 6.98 1xtcA1 CYS 187 HA -0.27 -0.00 0.69 -0.75 4.58 4.25 1xtcA1 CYS 187 HB2 -0.77 0.39 -0.13 -0.04 2.97 2.41 1xtcA1 CYS 187 HB3 -1.82 -0.07 -0.05 -0.04 2.97 0.99 1xtcA1 GLY 188 H 0.01 0.29 0.29 -0.55 8.43 8.47 1xtcA1 GLY 188 HA2 0.13 0.13 0.51 -0.51 4.01 4.27 1xtcA1 GLY 188 HA3 0.23 -0.08 0.35 -0.51 4.01 3.99 1xtcA1 ASN 189 H -0.03 0.52 0.67 -0.55 8.53 9.15 1xtcA1 ASN 189 HA -0.06 0.06 0.28 -0.75 4.76 4.29 1xtcA1 ASN 189 HB2 -0.02 0.29 -0.42 -0.04 2.88 2.69 1xtcA1 ASN 189 HB3 -0.01 -0.10 0.35 -0.04 2.79 2.98 1xtcA1 ASN 189 HD21 -0.07 -0.31 0.06 -0.04 7.03 6.67 1xtcA1 ASN 189 HD22 -0.07 0.03 -0.34 -0.04 7.74 7.32 1xtcA1 ALA 190 H -0.01 0.01 0.20 -0.55 8.40 8.05 1xtcA1 ALA 190 HA -0.00 0.13 0.73 -0.75 4.34 4.44 1xtcA1 ALA 190 HB3 -0.01 -0.03 0.14 -0.04 1.41 1.47 1xtcA1 PRO 191 HA 0.00 0.09 0.55 -0.51 4.44 4.58 1xtcA1 PRO 191 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1xtcA1 PRO 191 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 1xtcA1 PRO 191 HG2 -0.00 0.08 0.03 -0.04 2.03 2.10 1xtcA1 PRO 191 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 1xtcA1 PRO 191 HD2 -0.01 0.30 0.26 -0.04 3.68 4.19 1xtcA1 PRO 191 HD3 -0.01 -0.10 0.33 -0.04 3.65 3.82 1xtcA1 ARG 192 H 0.01 0.01 0.04 -0.55 8.46 7.96 1xtcA1 ARG 192 HA 0.01 0.03 0.07 -0.75 4.34 3.70 1xtcA1 ARG 192 HB2 0.02 0.49 0.47 -0.04 1.90 2.85 1xtcA1 ARG 192 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 1xtcA1 ARG 192 HG2 0.01 -0.08 0.03 -0.04 1.67 1.59 1xtcA1 ARG 192 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 1xtcA1 ARG 192 HD2 0.03 0.10 -0.01 -0.04 3.22 3.30 1xtcA1 ARG 192 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.13