============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TRP 2 1.040 46.602 6.926 -3.300 -99.200 -91.000 TRP6 2 1.020 48.221 6.404 -4.948 -99.200 -91.000 TYR 4 0.840 51.992 8.953 -8.623 -99.200 -91.000 HIS 7 0.900 44.423 17.454 -6.762 -99.200 -91.000 HIS 12 0.900 49.788 18.536 -1.238 -99.200 -91.000 TRP 13 1.040 51.122 10.591 -2.022 -99.200 -91.000 TRP6 13 1.020 52.671 9.188 -3.129 -99.200 -91.000 HIS 14 0.900 53.307 15.889 4.730 -99.200 -91.000 PHE 17 1.000 47.333 7.815 2.127 -99.200 -91.000 HIS 31 0.900 74.703 8.018 -3.870 -99.200 -91.000 HIS 37 0.900 79.856 -9.837 -2.298 -99.200 -91.000 TRP 44 1.040 66.881 -12.753 -7.888 -99.200 -91.000 TRP6 44 1.020 65.454 -12.889 -9.771 -99.200 -91.000 TYR 48 0.840 57.491 -14.771 -11.859 -99.200 -91.000 PHE 67 1.000 51.070 -12.182 -13.350 -99.200 -91.000 TYR 71 0.840 46.658 -22.408 -7.032 -99.200 -91.000 TYR 85 0.840 58.310 -13.181 0.332 -99.200 -91.000 PHE 90 1.000 53.639 -6.809 -15.353 -99.200 -91.000 HIS 91 0.900 53.275 -1.479 -9.416 -99.200 -91.000 HIS 93 0.900 55.778 3.448 -9.768 -99.200 -91.000 TRP 94 1.040 54.629 6.554 -17.443 -99.200 -91.000 TRP6 94 1.020 53.206 4.747 -16.861 -99.200 -91.000 HIS 100 0.900 61.744 12.883 -16.175 -99.200 -91.000 HIS 104 0.900 64.261 1.964 -5.603 -99.200 -91.000 TYR 111 0.840 68.740 2.983 -15.197 -99.200 -91.000 HIS 116 0.900 58.483 -0.515 -8.423 -99.200 -91.000 HIS 119 0.900 57.382 -11.411 -6.622 -99.200 -91.000 TRP 120 1.040 50.658 -12.132 -1.471 -99.200 -91.000 TRP6 120 1.020 49.605 -13.554 0.096 -99.200 -91.000 TYR 124 0.840 54.386 -12.529 7.367 -99.200 -91.000 PHE 127 1.000 48.857 -7.556 -1.213 -99.200 -91.000 PHE 143 1.000 66.978 0.833 -11.544 -99.200 -91.000 HIS 148 0.900 69.505 -2.115 -30.341 -99.200 -91.000 PHE 153 1.000 57.403 -2.704 -21.868 -99.200 -91.000 PHE 156 1.000 52.333 -3.748 -19.869 -99.200 -91.000 PHE 172 1.000 48.292 -8.935 -20.621 -99.200 -91.000 PHE 175 1.000 53.625 -10.445 -20.231 -99.200 -91.000 PHE 181 1.000 62.205 -11.711 -14.181 -99.200 -91.000 TYR 187 0.840 69.899 -10.246 -5.057 -99.200 -91.000 TRP 188 1.040 73.071 -2.721 -6.054 -99.200 -91.000 TRP6 188 1.020 72.674 -1.886 -8.228 -99.200 -91.000 TYR 190 0.840 65.871 -0.201 -0.335 -99.200 -91.000 TRP 205 1.040 62.093 -1.732 -1.952 -99.200 -91.000 TRP6 205 1.020 60.985 -1.300 -3.997 -99.200 -91.000 TRP 241 1.040 58.717 10.547 -11.527 -99.200 -91.000 TRP6 241 1.020 60.229 11.828 -10.233 -99.200 -91.000 PHE 256 1.000 76.400 -6.174 -8.099 -99.200 -91.000 HIS 258 0.900 81.050 -1.688 -8.368 -99.200 -91.000 HIS 259 0.900 86.436 -7.452 -7.678 -99.200 -91.000 HIS 260 0.900 83.829 -1.127 -11.309 -99.200 -91.000 HIS 261 0.900 82.883 2.755 -5.891 -99.200 -91.000 HIS 262 0.900 89.266 -2.109 -0.413 -99.200 -91.000 HIS 263 0.900 93.100 -0.612 -3.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z97A1 GLU 4 HA 0.09 -0.05 0.17 -0.75 4.29 3.75 1z97A1 GLU 4 HB2 0.10 -0.04 0.04 -0.04 2.09 2.15 1z97A1 GLU 4 HB3 0.29 -0.01 -0.04 -0.04 1.99 2.19 1z97A1 GLU 4 HG2 0.31 0.01 -0.09 -0.04 2.34 2.53 1z97A1 GLU 4 HG3 0.09 -0.00 0.08 -0.04 2.34 2.46 1z97A1 TRP 5 H -0.11 0.31 0.16 -0.55 7.97 7.78 1z97A1 TRP 5 HA 0.10 0.11 0.53 -0.75 4.62 4.61 1z97A1 TRP 5 HB2 -0.05 0.06 0.16 -0.04 3.23 3.36 1z97A1 TRP 5 HB3 0.14 0.06 -0.14 -0.04 3.23 3.25 1z97A1 TRP 5 HD1 -0.01 -0.02 -0.17 -0.04 7.22 6.97 1z97A1 TRP 5 HE1 -0.20 -0.02 -0.10 -0.04 10.20 9.84 1z97A1 TRP 5 HE3 -0.10 0.17 -0.08 -0.04 7.59 7.54 1z97A1 TRP 5 HZ2 -0.18 -0.02 -0.07 -0.04 7.44 7.13 1z97A1 TRP 5 HZ3 -0.19 0.04 -0.10 -0.04 7.13 6.84 1z97A1 TRP 5 HH2 -0.01 -0.03 -0.08 -0.04 7.19 7.03 1z97A1 GLY 6 H 0.57 0.72 0.24 -0.55 8.43 9.42 1z97A1 GLY 6 HA2 -0.19 0.11 0.37 -0.51 4.01 3.79 1z97A1 GLY 6 HA3 -0.04 -0.06 0.41 -0.51 4.01 3.80 1z97A1 TYR 7 H 0.18 0.16 0.14 -0.55 8.29 8.21 1z97A1 TYR 7 HA 0.03 0.18 0.97 -0.75 4.56 4.99 1z97A1 TYR 7 HB2 0.01 0.00 0.09 -0.04 3.06 3.12 1z97A1 TYR 7 HB3 -0.08 0.15 0.30 -0.04 2.98 3.31 1z97A1 TYR 7 HD2 -0.03 0.01 0.04 -0.04 7.15 7.13 1z97A1 TYR 7 HE2 0.28 -0.02 -0.24 -0.04 6.85 6.83 1z97A1 ALA 8 H -0.02 0.00 -0.07 -0.55 8.40 7.77 1z97A1 ALA 8 HA 0.04 0.20 0.55 -0.75 4.34 4.37 1z97A1 ALA 8 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 1z97A1 SER 9 H 0.07 0.18 0.16 -0.55 8.46 8.33 1z97A1 SER 9 HA 0.02 0.14 0.36 -0.75 4.49 4.26 1z97A1 SER 9 HB2 0.06 0.03 0.11 -0.04 3.95 4.11 1z97A1 SER 9 HB3 0.05 0.04 0.14 -0.04 3.93 4.12 1z97A1 HIS 10 H 0.02 -0.01 -0.40 -0.55 8.41 7.48 1z97A1 HIS 10 HA -0.20 0.24 0.81 -0.75 4.63 4.72 1z97A1 HIS 10 HB2 -0.13 0.06 0.03 -0.04 3.26 3.19 1z97A1 HIS 10 HB3 -0.05 -0.03 -0.02 -0.04 3.20 3.05 1z97A1 HIS 10 HD2 -0.04 0.06 -0.22 -0.04 6.97 6.73 1z97A1 HIS 10 HE1 0.00 0.02 -0.04 -0.04 7.75 7.70 1z97A1 ASN 11 H -0.40 0.08 -0.28 -0.55 8.53 7.39 1z97A1 ASN 11 HA -0.01 0.28 0.76 -0.75 4.76 5.02 1z97A1 ASN 11 HB2 0.11 0.02 0.05 -0.04 2.88 3.02 1z97A1 ASN 11 HB3 -0.17 0.06 -0.25 -0.04 2.79 2.39 1z97A1 ASN 11 HD21 -0.14 -0.03 -0.18 -0.04 7.03 6.65 1z97A1 ASN 11 HD22 -0.07 0.13 -0.29 -0.04 7.74 7.47 1z97A1 GLY 12 H 0.00 0.10 -0.21 -0.55 8.43 7.78 1z97A1 GLY 12 HA2 -0.18 0.46 0.52 -0.51 4.01 4.31 1z97A1 GLY 12 HA3 -0.21 0.08 0.26 -0.51 4.01 3.62 1z97A1 PRO 13 HA -2.33 0.07 0.43 -0.51 4.44 2.09 1z97A1 PRO 13 HB2 -0.57 -0.03 0.10 -0.04 2.28 1.74 1z97A1 PRO 13 HB3 -0.76 0.09 0.14 -0.04 2.02 1.46 1z97A1 PRO 13 HG2 -0.56 0.17 0.18 -0.04 2.03 1.78 1z97A1 PRO 13 HG3 -1.39 0.08 0.12 -0.04 2.03 0.80 1z97A1 PRO 13 HD2 -0.46 0.08 0.24 -0.04 3.68 3.49 1z97A1 PRO 13 HD3 -0.62 0.22 0.34 -0.04 3.65 3.55 1z97A1 ASP 14 H -0.39 0.10 -0.34 -0.55 8.40 7.23 1z97A1 ASP 14 HA -0.20 0.10 0.40 -0.75 4.63 4.19 1z97A1 ASP 14 HB2 -0.35 0.02 -0.05 -0.04 2.71 2.30 1z97A1 ASP 14 HB3 -0.30 -0.00 0.03 -0.04 2.70 2.39 1z97A1 HIS 15 H -0.16 0.60 -0.35 -0.55 8.41 7.97 1z97A1 HIS 15 HA -0.03 0.15 0.83 -0.75 4.63 4.82 1z97A1 HIS 15 HB2 0.03 0.09 -0.19 -0.04 3.26 3.15 1z97A1 HIS 15 HB3 0.03 -0.02 -0.01 -0.04 3.20 3.16 1z97A1 HIS 15 HD2 -0.07 -0.15 -0.34 -0.04 6.97 6.36 1z97A1 HIS 15 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.64 1z97A1 TRP 16 H 0.04 0.30 -0.16 -0.55 7.97 7.60 1z97A1 TRP 16 HA 0.18 0.07 0.32 -0.75 4.62 4.43 1z97A1 TRP 16 HB2 -0.00 0.13 0.07 -0.04 3.23 3.38 1z97A1 TRP 16 HB3 -0.01 -0.06 -0.04 -0.04 3.23 3.08 1z97A1 TRP 16 HD1 0.10 -0.03 -0.14 -0.04 7.22 7.11 1z97A1 TRP 16 HE1 0.07 0.21 0.19 -0.04 10.20 10.62 1z97A1 TRP 16 HE3 -0.17 0.03 -0.06 -0.04 7.59 7.35 1z97A1 TRP 16 HZ2 -0.66 0.05 -0.00 -0.04 7.44 6.79 1z97A1 TRP 16 HZ3 -0.15 0.24 -0.00 -0.04 7.13 7.18 1z97A1 TRP 16 HH2 -0.15 0.03 0.02 -0.04 7.19 7.05 1z97A1 HIS 17 H 0.31 0.22 -0.33 -0.55 8.41 8.06 1z97A1 HIS 17 HA 0.14 0.14 0.23 -0.75 4.63 4.39 1z97A1 HIS 17 HB2 0.05 -0.00 -0.08 -0.04 3.26 3.19 1z97A1 HIS 17 HB3 0.06 0.09 -0.04 -0.04 3.20 3.26 1z97A1 HIS 17 HD2 -0.03 0.16 -0.13 -0.04 6.97 6.93 1z97A1 HIS 17 HE1 0.01 -0.06 -0.05 -0.04 7.75 7.61 1z97A1 GLU 18 H -0.68 0.31 -0.36 -0.55 8.60 7.32 1z97A1 GLU 18 HA -0.10 0.10 0.54 -0.75 4.29 4.08 1z97A1 GLU 18 HB2 -0.11 -0.05 0.13 -0.04 2.09 2.02 1z97A1 GLU 18 HB3 -0.36 -0.05 0.02 -0.04 1.99 1.56 1z97A1 GLU 18 HG2 -0.34 0.20 0.07 -0.04 2.34 2.23 1z97A1 GLU 18 HG3 -0.08 0.03 -0.14 -0.04 2.34 2.10 1z97A1 LEU 19 H -0.03 0.34 -0.44 -0.55 8.37 7.69 1z97A1 LEU 19 HA -0.25 0.13 0.91 -0.75 4.35 4.39 1z97A1 LEU 19 HB2 -0.04 0.06 0.07 -0.04 1.64 1.68 1z97A1 LEU 19 HB3 -0.65 -0.05 0.03 -0.04 1.64 0.93 1z97A1 LEU 19 HG -0.01 0.01 -0.23 -0.04 1.64 1.37 1z97A1 LEU 19 HD13 0.16 0.02 -0.01 -0.04 0.93 1.06 1z97A1 LEU 19 HD23 -0.09 0.01 0.01 -0.04 0.89 0.77 1z97A1 PHE 20 H 0.08 0.66 0.10 -0.55 8.34 8.63 1z97A1 PHE 20 HA -0.05 0.17 0.91 -0.75 4.62 4.89 1z97A1 PHE 20 HB2 -0.11 0.01 0.07 -0.04 3.15 3.08 1z97A1 PHE 20 HB3 -0.14 -0.01 0.03 -0.04 3.06 2.89 1z97A1 PHE 20 HD2 -0.15 0.04 0.03 -0.04 7.28 7.16 1z97A1 PHE 20 HE2 -0.09 0.04 -0.07 -0.04 7.38 7.21 1z97A1 PHE 20 HZ 0.05 0.02 -0.16 -0.04 7.32 7.19 1z97A1 PRO 21 HA 0.05 0.15 0.38 -0.51 4.44 4.51 1z97A1 PRO 21 HB2 0.02 -0.03 0.05 -0.04 2.28 2.28 1z97A1 PRO 21 HB3 0.02 0.02 0.05 -0.04 2.02 2.06 1z97A1 PRO 21 HG2 -0.01 0.01 0.05 -0.04 2.03 2.03 1z97A1 PRO 21 HG3 -0.01 0.08 0.00 -0.04 2.03 2.06 1z97A1 PRO 21 HD2 0.02 0.05 0.17 -0.04 3.68 3.88 1z97A1 PRO 21 HD3 -0.08 0.33 -0.01 -0.04 3.65 3.85 1z97A1 ASN 22 H 0.06 0.13 -0.20 -0.55 8.53 7.97 1z97A1 ASN 22 HA 0.03 -0.02 0.34 -0.75 4.76 4.36 1z97A1 ASN 22 HB2 0.01 0.33 0.01 -0.04 2.88 3.19 1z97A1 ASN 22 HB3 0.00 0.15 -0.11 -0.04 2.79 2.79 1z97A1 ASN 22 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.91 1z97A1 ASN 22 HD22 -0.02 0.21 -0.09 -0.04 7.74 7.80 1z97A1 ALA 23 H 0.10 0.39 -0.41 -0.55 8.40 7.94 1z97A1 ALA 23 HA 0.08 0.05 0.24 -0.75 4.34 3.95 1z97A1 ALA 23 HB3 0.19 0.01 -0.10 -0.04 1.41 1.47 1z97A1 LYS 24 H 0.08 0.46 -0.73 -0.55 8.42 7.68 1z97A1 LYS 24 HA 0.05 0.10 0.68 -0.75 4.32 4.40 1z97A1 LYS 24 HB2 0.09 0.01 0.06 -0.04 1.87 2.00 1z97A1 LYS 24 HB3 0.05 0.02 0.04 -0.04 1.79 1.86 1z97A1 LYS 24 HG2 0.04 -0.07 0.02 -0.04 1.46 1.41 1z97A1 LYS 24 HG3 0.02 -0.02 0.14 -0.04 1.46 1.56 1z97A1 LYS 24 HD2 0.01 0.07 0.02 -0.04 1.69 1.74 1z97A1 LYS 24 HD3 0.09 -0.01 -0.04 -0.04 1.68 1.68 1z97A1 LYS 24 HE2 -0.12 -0.03 -0.01 -0.04 2.99 2.79 1z97A1 LYS 24 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1z97A1 GLY 25 H 0.05 0.73 -0.05 -0.55 8.43 8.60 1z97A1 GLY 25 HA2 0.03 -0.04 0.32 -0.51 4.01 3.81 1z97A1 GLY 25 HA3 0.04 -0.00 0.34 -0.51 4.01 3.87 1z97A1 GLU 26 H 0.03 0.06 0.15 -0.55 8.60 8.30 1z97A1 GLU 26 HA 0.03 0.24 0.76 -0.75 4.29 4.57 1z97A1 GLU 26 HB2 0.03 -0.01 0.04 -0.04 2.09 2.10 1z97A1 GLU 26 HB3 0.02 -0.03 0.12 -0.04 1.99 2.06 1z97A1 GLU 26 HG2 0.02 0.05 -0.01 -0.04 2.34 2.35 1z97A1 GLU 26 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 1z97A1 ASN 27 H 0.05 0.01 -0.13 -0.55 8.53 7.92 1z97A1 ASN 27 HA 0.10 0.33 0.88 -0.75 4.76 5.31 1z97A1 ASN 27 HB2 0.08 -0.04 0.08 -0.04 2.88 2.96 1z97A1 ASN 27 HB3 0.11 0.14 0.08 -0.04 2.79 3.09 1z97A1 ASN 27 HD21 0.04 -0.02 -0.05 -0.04 7.03 6.96 1z97A1 ASN 27 HD22 0.04 0.01 0.00 -0.04 7.74 7.75 1z97A1 GLN 28 H 0.07 0.23 -0.41 -0.55 8.47 7.81 1z97A1 GLN 28 HA 0.11 0.04 0.47 -0.75 4.36 4.23 1z97A1 GLN 28 HB2 0.06 0.03 -0.11 -0.04 2.15 2.08 1z97A1 GLN 28 HB3 0.08 0.11 -0.08 -0.04 2.02 2.09 1z97A1 GLN 28 HG2 0.06 -0.23 -0.32 -0.04 2.40 1.87 1z97A1 GLN 28 HG3 0.06 0.20 -0.17 -0.04 2.39 2.44 1z97A1 GLN 28 HE21 0.03 0.36 -0.11 -0.04 6.97 7.22 1z97A1 GLN 28 HE22 0.05 -0.26 -0.26 -0.04 7.69 7.18 1z97A1 SER 29 H 0.14 0.26 0.05 -0.55 8.46 8.36 1z97A1 SER 29 HA 0.04 0.14 0.58 -0.75 4.49 4.50 1z97A1 SER 29 HB2 0.34 0.19 -0.13 -0.04 3.95 4.31 1z97A1 SER 29 HB3 -0.15 -0.09 -0.03 -0.04 3.93 3.61 1z97A1 PRO 30 HA -0.50 -0.01 0.24 -0.51 4.44 3.65 1z97A1 PRO 30 HB2 -0.79 0.04 -0.26 -0.04 2.28 1.23 1z97A1 PRO 30 HB3 -0.76 -0.12 -0.11 -0.04 2.02 0.99 1z97A1 PRO 30 HG2 -0.11 -0.03 -0.36 -0.04 2.03 1.50 1z97A1 PRO 30 HG3 -0.06 0.12 -0.05 -0.04 2.03 2.00 1z97A1 PRO 30 HD2 0.01 0.32 0.15 -0.04 3.68 4.11 1z97A1 PRO 30 HD3 0.01 -0.04 0.15 -0.04 3.65 3.73 1z97A1 ILE 31 H -0.31 0.15 0.13 -0.55 8.25 7.68 1z97A1 ILE 31 HA -0.12 0.20 0.79 -0.75 4.18 4.30 1z97A1 ILE 31 HB -0.19 -0.02 0.08 -0.04 1.89 1.71 1z97A1 ILE 31 HG12 -0.47 -0.08 -0.12 -0.04 1.49 0.77 1z97A1 ILE 31 HG13 -0.29 -0.09 -0.44 -0.04 1.21 0.36 1z97A1 ILE 31 HG23 -0.10 0.05 -0.26 -0.04 0.93 0.57 1z97A1 ILE 31 HD13 -0.81 0.02 -0.16 -0.04 0.88 -0.11 1z97A1 GLU 32 H -0.13 0.22 0.14 -0.55 8.60 8.29 1z97A1 GLU 32 HA -0.18 0.08 0.87 -0.75 4.29 4.30 1z97A1 GLU 32 HB2 -0.11 0.01 0.10 -0.04 2.09 2.05 1z97A1 GLU 32 HB3 -0.34 -0.06 -0.07 -0.04 1.99 1.48 1z97A1 GLU 32 HG2 -0.10 0.04 -0.08 -0.04 2.34 2.16 1z97A1 GLU 32 HG3 -0.06 0.04 -0.06 -0.04 2.34 2.21 1z97A1 LEU 33 H -0.32 0.70 0.32 -0.55 8.37 8.52 1z97A1 LEU 33 HA -0.37 0.17 0.80 -0.75 4.35 4.20 1z97A1 LEU 33 HB2 -0.46 0.21 0.26 -0.04 1.64 1.62 1z97A1 LEU 33 HB3 -0.72 -0.10 -0.06 -0.04 1.64 0.72 1z97A1 LEU 33 HG -0.53 0.00 -0.08 -0.04 1.64 0.99 1z97A1 LEU 33 HD13 -0.30 0.04 -0.27 -0.04 0.93 0.36 1z97A1 LEU 33 HD23 -0.75 -0.00 -0.11 -0.04 0.89 -0.02 1z97A1 HIS 34 H -0.20 0.33 0.10 -0.55 8.41 8.09 1z97A1 HIS 34 HA -0.14 0.06 0.97 -0.75 4.63 4.77 1z97A1 HIS 34 HB2 -0.12 0.08 0.18 -0.04 3.26 3.36 1z97A1 HIS 34 HB3 -0.11 -0.05 0.08 -0.04 3.20 3.08 1z97A1 HIS 34 HD2 -0.10 0.11 -0.07 -0.04 6.97 6.86 1z97A1 HIS 34 HE1 -0.07 0.01 -0.09 -0.04 7.75 7.57 1z97A1 THR 35 H -0.03 0.20 0.08 -0.55 8.28 7.98 1z97A1 THR 35 HA 0.01 0.10 0.31 -0.75 4.39 4.06 1z97A1 THR 35 HB 0.30 0.07 0.06 -0.04 4.32 4.71 1z97A1 THR 35 HG23 0.09 0.01 -0.01 -0.04 1.22 1.27 1z97A1 LYS 36 H -0.14 -0.04 -0.49 -0.55 8.42 7.19 1z97A1 LYS 36 HA -0.77 0.10 0.44 -0.75 4.32 3.34 1z97A1 LYS 36 HB2 -0.16 -0.03 0.02 -0.04 1.87 1.66 1z97A1 LYS 36 HB3 -0.20 0.07 0.02 -0.04 1.79 1.64 1z97A1 LYS 36 HG2 -0.21 0.06 0.02 -0.04 1.46 1.30 1z97A1 LYS 36 HG3 -0.40 -0.10 0.01 -0.04 1.46 0.93 1z97A1 LYS 36 HD2 -0.11 0.05 -0.00 -0.04 1.69 1.59 1z97A1 LYS 36 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1z97A1 LYS 36 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 1z97A1 LYS 36 HE3 -0.06 0.05 0.02 -0.04 2.99 2.95 1z97A1 ASP 37 H -0.07 0.33 -0.08 -0.55 8.40 8.03 1z97A1 ASP 37 HA -0.05 0.20 0.81 -0.75 4.63 4.84 1z97A1 ASP 37 HB2 -0.03 -0.00 0.10 -0.04 2.71 2.74 1z97A1 ASP 37 HB3 -0.04 0.03 0.18 -0.04 2.70 2.83 1z97A1 ILE 38 H -0.03 0.13 -0.30 -0.55 8.25 7.51 1z97A1 ILE 38 HA -0.01 0.21 0.75 -0.75 4.18 4.38 1z97A1 ILE 38 HB 0.05 -0.02 0.06 -0.04 1.89 1.95 1z97A1 ILE 38 HG12 -0.11 0.04 -0.11 -0.04 1.49 1.27 1z97A1 ILE 38 HG13 -0.12 0.08 -0.19 -0.04 1.21 0.93 1z97A1 ILE 38 HG23 0.18 0.00 -0.39 -0.04 0.93 0.68 1z97A1 ILE 38 HD13 -0.53 -0.05 -0.22 -0.04 0.88 0.04 1z97A1 ARG 39 H 0.02 0.41 0.33 -0.55 8.46 8.66 1z97A1 ARG 39 HA 0.03 0.17 0.92 -0.75 4.34 4.71 1z97A1 ARG 39 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 1z97A1 ARG 39 HB3 0.00 0.03 0.03 -0.04 1.80 1.82 1z97A1 ARG 39 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 1z97A1 ARG 39 HG3 0.00 -0.08 -0.08 -0.04 1.67 1.47 1z97A1 ARG 39 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.02 1z97A1 ARG 39 HD3 -0.01 0.07 -0.06 -0.04 3.22 3.18 1z97A1 HIS 40 H 0.09 0.13 0.20 -0.55 8.41 8.29 1z97A1 HIS 40 HA -0.12 0.11 0.60 -0.75 4.63 4.47 1z97A1 HIS 40 HB2 -0.09 0.16 0.15 -0.04 3.26 3.44 1z97A1 HIS 40 HB3 -0.04 -0.07 0.14 -0.04 3.20 3.19 1z97A1 HIS 40 HD2 -0.01 -0.05 -0.12 -0.04 6.97 6.76 1z97A1 HIS 40 HE1 -0.05 0.20 -0.37 -0.04 7.75 7.49 1z97A1 ASP 41 H -0.28 0.66 0.26 -0.55 8.40 8.49 1z97A1 ASP 41 HA -0.24 0.20 0.95 -0.75 4.63 4.78 1z97A1 ASP 41 HB2 -0.07 0.08 -0.06 -0.04 2.71 2.62 1z97A1 ASP 41 HB3 -0.09 0.03 0.18 -0.04 2.70 2.78 1z97A1 PRO 42 HA -0.15 0.12 0.33 -0.51 4.44 4.23 1z97A1 PRO 42 HB2 -0.06 0.02 -0.03 -0.04 2.28 2.16 1z97A1 PRO 42 HB3 -0.01 0.02 0.06 -0.04 2.02 2.04 1z97A1 PRO 42 HG2 -0.06 0.03 0.02 -0.04 2.03 1.98 1z97A1 PRO 42 HG3 -0.17 0.02 -0.03 -0.04 2.03 1.81 1z97A1 PRO 42 HD2 -0.16 0.09 0.14 -0.04 3.68 3.70 1z97A1 PRO 42 HD3 -0.42 0.29 -0.12 -0.04 3.65 3.35 1z97A1 SER 43 H -0.09 0.00 -0.62 -0.55 8.46 7.20 1z97A1 SER 43 HA -0.01 0.06 0.39 -0.75 4.49 4.17 1z97A1 SER 43 HB2 -0.02 0.01 -0.06 -0.04 3.95 3.84 1z97A1 SER 43 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 1z97A1 LEU 44 H -0.05 0.60 -0.16 -0.55 8.37 8.21 1z97A1 LEU 44 HA 0.09 0.01 0.39 -0.75 4.35 4.08 1z97A1 LEU 44 HB2 -0.06 0.11 0.19 -0.04 1.64 1.84 1z97A1 LEU 44 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 1z97A1 LEU 44 HG -0.01 -0.05 0.00 -0.04 1.64 1.54 1z97A1 LEU 44 HD13 -0.08 0.04 -0.37 -0.04 0.93 0.47 1z97A1 LEU 44 HD23 0.16 0.00 -0.12 -0.04 0.89 0.89 1z97A1 GLN 45 H 0.10 0.21 0.19 -0.55 8.47 8.43 1z97A1 GLN 45 HA 0.06 0.14 0.66 -0.75 4.36 4.47 1z97A1 GLN 45 HB2 0.06 0.00 0.13 -0.04 2.15 2.31 1z97A1 GLN 45 HB3 0.04 -0.01 0.14 -0.04 2.02 2.15 1z97A1 GLN 45 HG2 0.03 -0.04 -0.00 -0.04 2.40 2.35 1z97A1 GLN 45 HG3 0.04 0.26 0.00 -0.04 2.39 2.65 1z97A1 GLN 45 HE21 0.01 -0.06 0.01 -0.04 6.97 6.89 1z97A1 GLN 45 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1z97A1 PRO 46 HA 0.08 0.03 0.48 -0.51 4.44 4.52 1z97A1 PRO 46 HB2 -0.08 -0.01 0.03 -0.04 2.28 2.18 1z97A1 PRO 46 HB3 -0.16 0.03 0.09 -0.04 2.02 1.94 1z97A1 PRO 46 HG2 -0.03 0.00 0.09 -0.04 2.03 2.05 1z97A1 PRO 46 HG3 -0.01 0.04 0.08 -0.04 2.03 2.11 1z97A1 PRO 46 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 1z97A1 PRO 46 HD3 0.03 0.20 0.25 -0.04 3.65 4.09 1z97A1 TRP 47 H -0.40 0.13 0.21 -0.55 7.97 7.36 1z97A1 TRP 47 HA -0.11 0.20 0.90 -0.75 4.62 4.86 1z97A1 TRP 47 HB2 -0.24 0.06 -0.05 -0.04 3.23 2.95 1z97A1 TRP 47 HB3 -0.31 -0.01 -0.13 -0.04 3.23 2.74 1z97A1 TRP 47 HD1 -0.83 0.01 0.02 -0.04 7.22 6.37 1z97A1 TRP 47 HE1 -0.14 0.21 -0.01 -0.04 10.20 10.23 1z97A1 TRP 47 HE3 -0.17 0.05 -0.46 -0.04 7.59 6.97 1z97A1 TRP 47 HZ2 -0.31 0.04 -0.02 -0.04 7.44 7.11 1z97A1 TRP 47 HZ3 -0.06 -0.09 -0.15 -0.04 7.13 6.79 1z97A1 TRP 47 HH2 -0.85 -0.00 -0.06 -0.04 7.19 6.24 1z97A1 SER 48 H 0.16 0.69 0.34 -0.55 8.46 9.10 1z97A1 SER 48 HA -0.20 0.14 0.77 -0.75 4.49 4.45 1z97A1 SER 48 HB2 -0.08 -0.01 0.06 -0.04 3.95 3.88 1z97A1 SER 48 HB3 -0.13 0.05 -0.22 -0.04 3.93 3.60 1z97A1 VAL 49 H -0.02 0.20 0.20 -0.55 8.24 8.08 1z97A1 VAL 49 HA 0.01 0.37 1.20 -0.75 4.13 4.95 1z97A1 VAL 49 HB -1.04 -0.03 0.04 -0.04 2.12 1.05 1z97A1 VAL 49 HG13 0.27 0.01 -0.17 -0.04 0.97 1.03 1z97A1 VAL 49 HG23 -0.21 -0.03 -0.01 -0.04 0.95 0.67 1z97A1 SER 50 H 0.05 0.70 0.20 -0.55 8.46 8.86 1z97A1 SER 50 HA 0.00 0.16 0.85 -0.75 4.49 4.75 1z97A1 SER 50 HB2 0.06 -0.06 0.25 -0.04 3.95 4.16 1z97A1 SER 50 HB3 0.04 0.04 0.13 -0.04 3.93 4.10 1z97A1 TYR 51 H 0.04 0.15 -0.06 -0.55 8.29 7.87 1z97A1 TYR 51 HA -0.01 0.07 0.63 -0.75 4.56 4.49 1z97A1 TYR 51 HB2 -0.04 -0.03 0.05 -0.04 3.06 2.99 1z97A1 TYR 51 HB3 -0.03 0.03 -0.07 -0.04 2.98 2.87 1z97A1 TYR 51 HD2 -0.06 -0.17 -0.21 -0.04 7.15 6.67 1z97A1 TYR 51 HE2 0.15 0.06 -0.27 -0.04 6.85 6.75 1z97A1 ASP 52 H 0.09 0.19 0.14 -0.55 8.40 8.26 1z97A1 ASP 52 HA 0.08 0.17 0.84 -0.75 4.63 4.97 1z97A1 ASP 52 HB2 0.06 0.20 -0.05 -0.04 2.71 2.88 1z97A1 ASP 52 HB3 0.07 -0.02 0.13 -0.04 2.70 2.84 1z97A1 GLY 53 H 0.07 0.26 0.08 -0.55 8.43 8.29 1z97A1 GLY 53 HA2 0.15 0.24 0.10 -0.51 4.01 3.98 1z97A1 GLY 53 HA3 0.06 0.06 0.20 -0.51 4.01 3.82 1z97A1 GLY 54 H 0.06 0.10 -0.17 -0.55 8.43 7.87 1z97A1 GLY 54 HA2 0.03 0.01 0.48 -0.51 4.01 4.01 1z97A1 GLY 54 HA3 0.04 0.06 0.32 -0.51 4.01 3.92 1z97A1 SER 55 H 0.13 0.42 -0.61 -0.55 8.46 7.85 1z97A1 SER 55 HA 0.06 0.12 0.66 -0.75 4.49 4.58 1z97A1 SER 55 HB2 0.11 -0.01 0.26 -0.04 3.95 4.27 1z97A1 SER 55 HB3 0.07 -0.10 0.13 -0.04 3.93 3.99 1z97A1 ALA 56 H 0.07 0.22 -0.09 -0.55 8.40 8.06 1z97A1 ALA 56 HA -0.88 0.05 0.60 -0.75 4.34 3.36 1z97A1 ALA 56 HB3 -0.14 -0.01 0.06 -0.04 1.41 1.29 1z97A1 LYS 57 H -0.30 0.55 0.45 -0.55 8.42 8.57 1z97A1 LYS 57 HA -0.06 0.15 1.05 -0.75 4.32 4.71 1z97A1 LYS 57 HB2 -0.08 -0.02 0.06 -0.04 1.87 1.80 1z97A1 LYS 57 HB3 -0.04 -0.06 -0.02 -0.04 1.79 1.62 1z97A1 LYS 57 HG2 -0.03 0.07 -0.25 -0.04 1.46 1.21 1z97A1 LYS 57 HG3 -0.05 0.10 -0.14 -0.04 1.46 1.33 1z97A1 LYS 57 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.55 1z97A1 LYS 57 HD3 -0.01 0.01 -0.14 -0.04 1.68 1.50 1z97A1 LYS 57 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 1z97A1 LYS 57 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1z97A1 THR 58 H -0.12 0.26 0.37 -0.55 8.28 8.24 1z97A1 THR 58 HA -0.00 0.23 1.15 -0.75 4.39 5.02 1z97A1 THR 58 HB -0.07 -0.07 0.03 -0.04 4.32 4.17 1z97A1 THR 58 HG23 -0.05 0.04 -0.13 -0.04 1.22 1.04 1z97A1 ILE 59 H -0.06 0.63 0.35 -0.55 8.25 8.62 1z97A1 ILE 59 HA -0.23 0.28 1.18 -0.75 4.18 4.65 1z97A1 ILE 59 HB -0.65 -0.04 -0.02 -0.04 1.89 1.14 1z97A1 ILE 59 HG12 -0.27 0.05 -0.16 -0.04 1.49 1.06 1z97A1 ILE 59 HG13 -0.34 0.00 -0.08 -0.04 1.21 0.75 1z97A1 ILE 59 HG23 -0.20 0.04 -0.06 -0.04 0.93 0.67 1z97A1 ILE 59 HD13 -0.82 -0.02 -0.15 -0.04 0.88 -0.16 1z97A1 LEU 60 H -0.12 0.62 0.41 -0.55 8.37 8.73 1z97A1 LEU 60 HA -0.07 0.26 1.07 -0.75 4.35 4.86 1z97A1 LEU 60 HB2 -0.05 0.07 0.04 -0.04 1.64 1.66 1z97A1 LEU 60 HB3 -0.06 -0.02 -0.21 -0.04 1.64 1.30 1z97A1 LEU 60 HG -0.07 0.13 0.04 -0.04 1.64 1.69 1z97A1 LEU 60 HD13 -0.03 -0.02 -0.26 -0.04 0.93 0.58 1z97A1 LEU 60 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.64 1z97A1 ASN 61 H -0.04 0.73 0.27 -0.55 8.53 8.94 1z97A1 ASN 61 HA 0.02 0.24 1.04 -0.75 4.76 5.30 1z97A1 ASN 61 HB2 -0.01 0.11 0.05 -0.04 2.88 2.98 1z97A1 ASN 61 HB3 -0.02 0.10 0.22 -0.04 2.79 3.05 1z97A1 ASN 61 HD21 0.04 0.35 -0.06 -0.04 7.03 7.33 1z97A1 ASN 61 HD22 0.01 0.34 -0.10 -0.04 7.74 7.95 1z97A1 ASN 62 H -0.01 0.33 0.19 -0.55 8.53 8.49 1z97A1 ASN 62 HA -0.04 0.15 0.89 -0.75 4.76 5.01 1z97A1 ASN 62 HB2 -0.07 0.06 0.19 -0.04 2.88 3.01 1z97A1 ASN 62 HB3 -0.04 0.01 0.02 -0.04 2.79 2.74 1z97A1 ASN 62 HD21 -0.02 0.03 -0.07 -0.04 7.03 6.93 1z97A1 ASN 62 HD22 -0.06 0.04 -0.01 -0.04 7.74 7.67 1z97A1 GLY 63 H -0.00 0.16 -0.29 -0.55 8.43 7.75 1z97A1 GLY 63 HA2 0.00 0.11 0.38 -0.51 4.01 4.00 1z97A1 GLY 63 HA3 -0.05 0.20 0.59 -0.51 4.01 4.24 1z97A1 LYS 64 H -0.04 -0.09 -0.39 -0.55 8.42 7.34 1z97A1 LYS 64 HA 0.05 0.20 0.89 -0.75 4.32 4.71 1z97A1 LYS 64 HB2 -0.06 -0.05 -0.04 -0.04 1.87 1.67 1z97A1 LYS 64 HB3 0.21 0.02 0.00 -0.04 1.79 1.98 1z97A1 LYS 64 HG2 -0.47 -0.04 -0.04 -0.04 1.46 0.87 1z97A1 LYS 64 HG3 -0.30 0.01 -0.33 -0.04 1.46 0.79 1z97A1 LYS 64 HD2 -0.53 -0.04 -0.05 -0.04 1.69 1.04 1z97A1 LYS 64 HD3 -2.14 -0.02 -0.08 -0.04 1.68 -0.61 1z97A1 LYS 64 HE2 -1.31 0.26 0.06 -0.04 2.99 1.95 1z97A1 LYS 64 HE3 -0.61 0.03 0.04 -0.04 2.99 2.41 1z97A1 THR 65 H 0.03 0.04 0.16 -0.55 8.28 7.97 1z97A1 THR 65 HA -0.00 0.17 0.43 -0.75 4.39 4.24 1z97A1 THR 65 HB -0.02 0.24 -0.07 -0.04 4.32 4.42 1z97A1 THR 65 HG23 0.00 -0.04 -0.30 -0.04 1.22 0.83 1z97A1 CYS 66 H 0.37 0.18 0.23 -0.55 8.50 8.73 1z97A1 CYS 66 HA 0.09 0.41 1.22 -0.75 4.58 5.54 1z97A1 CYS 66 HB2 0.07 0.06 0.06 -0.04 2.97 3.12 1z97A1 CYS 66 HB3 0.18 0.05 0.05 -0.04 2.97 3.21 1z97A1 ARG 67 H -0.00 0.53 0.34 -0.55 8.46 8.78 1z97A1 ARG 67 HA -0.01 0.32 1.28 -0.75 4.34 5.17 1z97A1 ARG 67 HB2 0.05 -0.04 -0.16 -0.04 1.90 1.70 1z97A1 ARG 67 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.69 1z97A1 ARG 67 HG2 -0.06 0.07 -0.32 -0.04 1.67 1.32 1z97A1 ARG 67 HG3 0.09 0.01 -0.08 -0.04 1.67 1.65 1z97A1 ARG 67 HD2 -0.04 -0.04 -0.18 -0.04 3.22 2.93 1z97A1 ARG 67 HD3 0.00 -0.01 -0.14 -0.04 3.22 3.04 1z97A1 VAL 68 H -0.46 0.57 0.44 -0.55 8.24 8.24 1z97A1 VAL 68 HA -0.31 0.32 1.19 -0.75 4.13 4.58 1z97A1 VAL 68 HB -1.27 -0.10 0.19 -0.04 2.12 0.89 1z97A1 VAL 68 HG13 -0.36 0.01 -0.12 -0.04 0.97 0.46 1z97A1 VAL 68 HG23 -0.60 -0.01 -0.08 -0.04 0.95 0.23 1z97A1 VAL 69 H -0.20 0.82 0.47 -0.55 8.24 8.78 1z97A1 VAL 69 HA -0.00 0.23 1.09 -0.75 4.13 4.69 1z97A1 VAL 69 HB -0.09 -0.15 0.20 -0.04 2.12 2.04 1z97A1 VAL 69 HG13 -0.03 0.03 0.03 -0.04 0.97 0.95 1z97A1 VAL 69 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 1z97A1 PHE 70 H 0.20 0.79 0.36 -0.55 8.34 9.14 1z97A1 PHE 70 HA -0.00 0.19 1.06 -0.75 4.62 5.12 1z97A1 PHE 70 HB2 -0.04 0.07 -0.24 -0.04 3.15 2.89 1z97A1 PHE 70 HB3 -0.04 -0.02 -0.04 -0.04 3.06 2.92 1z97A1 PHE 70 HD2 -0.02 0.01 -0.35 -0.04 7.28 6.88 1z97A1 PHE 70 HE2 0.14 0.06 -0.07 -0.04 7.38 7.47 1z97A1 PHE 70 HZ 0.44 -0.03 -0.11 -0.04 7.32 7.58 1z97A1 ASP 71 H 0.11 0.56 0.31 -0.55 8.40 8.82 1z97A1 ASP 71 HA 0.04 0.03 0.66 -0.75 4.63 4.61 1z97A1 ASP 71 HB2 0.02 0.09 0.17 -0.04 2.71 2.95 1z97A1 ASP 71 HB3 0.00 -0.03 0.33 -0.04 2.70 2.96 1z97A1 ASP 72 H 0.08 0.20 0.24 -0.55 8.40 8.38 1z97A1 ASP 72 HA -0.03 0.22 1.01 -0.75 4.63 5.09 1z97A1 ASP 72 HB2 0.28 -0.06 0.13 -0.04 2.71 3.02 1z97A1 ASP 72 HB3 0.17 0.27 -0.01 -0.04 2.70 3.09 1z97A1 THR 73 H 0.04 0.09 -0.06 -0.55 8.28 7.81 1z97A1 THR 73 HA 0.19 0.11 0.51 -0.75 4.39 4.44 1z97A1 THR 73 HB 0.18 0.03 0.10 -0.04 4.32 4.58 1z97A1 THR 73 HG23 0.10 -0.01 0.06 -0.04 1.22 1.33 1z97A1 TYR 74 H -0.12 0.17 -0.24 -0.55 8.29 7.54 1z97A1 TYR 74 HA 0.02 0.16 0.41 -0.75 4.56 4.39 1z97A1 TYR 74 HB2 0.01 -0.04 0.10 -0.04 3.06 3.09 1z97A1 TYR 74 HB3 0.03 0.13 -0.15 -0.04 2.98 2.95 1z97A1 TYR 74 HD2 0.03 -0.00 -0.27 -0.04 7.15 6.86 1z97A1 TYR 74 HE2 0.03 0.03 -0.12 -0.04 6.85 6.75 1z97A1 ASP 75 H 0.18 0.16 0.04 -0.55 8.40 8.23 1z97A1 ASP 75 HA -0.09 0.10 0.43 -0.75 4.63 4.31 1z97A1 ASP 75 HB2 0.07 -0.00 0.18 -0.04 2.71 2.91 1z97A1 ASP 75 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 1z97A1 ARG 76 H -0.22 0.35 0.28 -0.55 8.46 8.32 1z97A1 ARG 76 HA -0.04 0.15 0.77 -0.75 4.34 4.46 1z97A1 ARG 76 HB2 -0.17 0.02 0.33 -0.04 1.90 2.04 1z97A1 ARG 76 HB3 -0.09 -0.09 0.09 -0.04 1.80 1.67 1z97A1 ARG 76 HG2 -0.80 -0.02 -0.13 -0.04 1.67 0.67 1z97A1 ARG 76 HG3 -1.07 0.07 -0.06 -0.04 1.67 0.56 1z97A1 ARG 76 HD2 -0.41 -0.06 -0.01 -0.04 3.22 2.69 1z97A1 ARG 76 HD3 -0.21 0.18 0.15 -0.04 3.22 3.29 1z97A1 SER 77 H -0.07 0.21 0.25 -0.55 8.46 8.31 1z97A1 SER 77 HA 0.12 0.42 0.98 -0.75 4.49 5.25 1z97A1 SER 77 HB2 -0.21 0.06 0.29 -0.04 3.95 4.05 1z97A1 SER 77 HB3 -0.25 -0.03 0.11 -0.04 3.93 3.72 1z97A1 MET 78 H 0.16 0.43 0.17 -0.55 8.47 8.69 1z97A1 MET 78 HA 0.12 0.43 1.18 -0.75 4.52 5.50 1z97A1 MET 78 HB2 0.06 -0.05 -0.02 -0.04 2.15 2.11 1z97A1 MET 78 HB3 0.05 0.01 -0.03 -0.04 2.03 2.01 1z97A1 MET 78 HG2 0.03 0.12 -0.41 -0.04 2.63 2.33 1z97A1 MET 78 HG3 0.02 0.01 -0.16 -0.04 2.56 2.38 1z97A1 MET 78 HE3 -0.07 0.01 -0.28 -0.04 2.10 1.72 1z97A1 LEU 79 H 0.10 0.61 0.36 -0.55 8.37 8.90 1z97A1 LEU 79 HA 0.06 0.22 0.97 -0.75 4.35 4.84 1z97A1 LEU 79 HB2 -0.20 -0.04 -0.08 -0.04 1.64 1.28 1z97A1 LEU 79 HB3 -0.27 -0.02 0.06 -0.04 1.64 1.37 1z97A1 LEU 79 HG -0.31 0.04 -0.36 -0.04 1.64 0.98 1z97A1 LEU 79 HD13 -0.21 0.03 -0.09 -0.04 0.93 0.62 1z97A1 LEU 79 HD23 -0.90 -0.01 -0.17 -0.04 0.89 -0.23 1z97A1 ARG 80 H 0.06 0.66 0.32 -0.55 8.46 8.94 1z97A1 ARG 80 HA -0.01 0.26 0.86 -0.75 4.34 4.70 1z97A1 ARG 80 HB2 0.02 -0.01 0.01 -0.04 1.90 1.87 1z97A1 ARG 80 HB3 0.03 -0.04 -0.19 -0.04 1.80 1.56 1z97A1 ARG 80 HG2 0.03 -0.02 -0.18 -0.04 1.67 1.46 1z97A1 ARG 80 HG3 0.02 -0.01 -0.18 -0.04 1.67 1.46 1z97A1 ARG 80 HD2 0.01 -0.02 -0.14 -0.04 3.22 3.03 1z97A1 ARG 80 HD3 0.01 0.03 -0.12 -0.04 3.22 3.09 1z97A1 GLY 81 H 0.01 0.14 0.06 -0.55 8.43 8.09 1z97A1 GLY 81 HA2 0.03 0.06 0.29 -0.51 4.01 3.87 1z97A1 GLY 81 HA3 0.05 0.19 0.68 -0.51 4.01 4.41 1z97A1 GLY 82 H 0.09 0.29 -0.24 -0.55 8.43 8.03 1z97A1 GLY 82 HA2 0.21 0.45 0.28 -0.51 4.01 4.44 1z97A1 GLY 82 HA3 0.01 0.00 0.35 -0.51 4.01 3.86 1z97A1 PRO 83 HA 0.05 0.13 0.53 -0.51 4.44 4.65 1z97A1 PRO 83 HB2 0.04 0.01 0.03 -0.04 2.28 2.31 1z97A1 PRO 83 HB3 0.11 -0.02 -0.00 -0.04 2.02 2.07 1z97A1 PRO 83 HG2 -0.07 0.05 -0.13 -0.04 2.03 1.83 1z97A1 PRO 83 HG3 0.07 0.04 -0.05 -0.04 2.03 2.05 1z97A1 PRO 83 HD2 -0.16 0.11 0.13 -0.04 3.68 3.71 1z97A1 PRO 83 HD3 0.17 0.08 0.07 -0.04 3.65 3.92 1z97A1 LEU 84 H -0.08 0.27 -0.38 -0.55 8.37 7.63 1z97A1 LEU 84 HA -0.09 0.08 0.42 -0.75 4.35 4.01 1z97A1 LEU 84 HB2 -0.11 0.05 0.03 -0.04 1.64 1.57 1z97A1 LEU 84 HB3 -0.21 0.03 0.05 -0.04 1.64 1.46 1z97A1 LEU 84 HG -0.29 0.02 -0.04 -0.04 1.64 1.29 1z97A1 LEU 84 HD13 -0.61 -0.04 -0.17 -0.04 0.93 0.07 1z97A1 LEU 84 HD23 -0.58 -0.01 -0.14 -0.04 0.89 0.12 1z97A1 PRO 85 HA 0.04 0.12 0.52 -0.51 4.44 4.61 1z97A1 PRO 85 HB2 0.04 -0.04 0.08 -0.04 2.28 2.32 1z97A1 PRO 85 HB3 0.05 0.03 0.07 -0.04 2.02 2.14 1z97A1 PRO 85 HG2 0.14 0.00 -0.08 -0.04 2.03 2.05 1z97A1 PRO 85 HG3 0.13 0.01 0.01 -0.04 2.03 2.14 1z97A1 PRO 85 HD2 0.19 0.10 0.16 -0.04 3.68 4.08 1z97A1 PRO 85 HD3 0.07 0.20 0.17 -0.04 3.65 4.04 1z97A1 GLY 86 H 0.13 0.30 -0.27 -0.55 8.43 8.05 1z97A1 GLY 86 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 1z97A1 GLY 86 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 1z97A1 PRO 87 HA 0.09 0.26 0.69 -0.51 4.44 4.97 1z97A1 PRO 87 HB2 -0.03 -0.01 -0.04 -0.04 2.28 2.16 1z97A1 PRO 87 HB3 0.02 -0.00 0.00 -0.04 2.02 2.00 1z97A1 PRO 87 HG2 -0.01 0.03 0.04 -0.04 2.03 2.04 1z97A1 PRO 87 HG3 0.01 0.02 0.01 -0.04 2.03 2.04 1z97A1 PRO 87 HD2 -0.04 0.08 0.19 -0.04 3.68 3.87 1z97A1 PRO 87 HD3 -0.00 0.12 0.21 -0.04 3.65 3.94 1z97A1 TYR 88 H 0.14 0.57 0.42 -0.55 8.29 8.87 1z97A1 TYR 88 HA -0.18 0.26 1.02 -0.75 4.56 4.90 1z97A1 TYR 88 HB2 -0.14 0.01 0.05 -0.04 3.06 2.94 1z97A1 TYR 88 HB3 -0.02 -0.06 -0.09 -0.04 2.98 2.77 1z97A1 TYR 88 HD2 -0.03 -0.09 -0.64 -0.04 7.15 6.34 1z97A1 TYR 88 HE2 -0.02 -0.02 -0.36 -0.04 6.85 6.41 1z97A1 ARG 89 H -0.42 0.60 0.35 -0.55 8.46 8.44 1z97A1 ARG 89 HA -0.08 0.22 0.90 -0.75 4.34 4.63 1z97A1 ARG 89 HB2 -0.99 -0.02 0.14 -0.04 1.90 0.99 1z97A1 ARG 89 HB3 -0.24 0.09 0.02 -0.04 1.80 1.63 1z97A1 ARG 89 HG2 -0.24 -0.06 -0.10 -0.04 1.67 1.23 1z97A1 ARG 89 HG3 -0.51 -0.02 -0.06 -0.04 1.67 1.04 1z97A1 ARG 89 HD2 -0.88 0.00 -0.08 -0.04 3.22 2.22 1z97A1 ARG 89 HD3 -0.20 0.09 -0.13 -0.04 3.22 2.94 1z97A1 LEU 90 H -0.04 0.63 0.36 -0.55 8.37 8.77 1z97A1 LEU 90 HA -0.43 0.11 0.54 -0.75 4.35 3.82 1z97A1 LEU 90 HB2 -0.38 -0.02 -0.03 -0.04 1.64 1.16 1z97A1 LEU 90 HB3 -0.40 -0.06 0.17 -0.04 1.64 1.30 1z97A1 LEU 90 HG -0.79 0.01 -0.33 -0.04 1.64 0.49 1z97A1 LEU 90 HD13 -0.58 0.03 -0.09 -0.04 0.93 0.25 1z97A1 LEU 90 HD23 -1.65 -0.03 -0.09 -0.04 0.89 -0.92 1z97A1 ARG 91 H -0.05 0.70 0.48 -0.55 8.46 9.04 1z97A1 ARG 91 HA 0.15 0.16 0.96 -0.75 4.34 4.85 1z97A1 ARG 91 HB2 0.50 -0.02 -0.05 -0.04 1.90 2.29 1z97A1 ARG 91 HB3 0.22 0.09 0.09 -0.04 1.80 2.16 1z97A1 ARG 91 HG2 -0.07 -0.01 -0.18 -0.04 1.67 1.37 1z97A1 ARG 91 HG3 -0.04 -0.03 0.06 -0.04 1.67 1.62 1z97A1 ARG 91 HD2 -0.79 -0.04 -0.07 -0.04 3.22 2.29 1z97A1 ARG 91 HD3 -0.40 0.03 -0.11 -0.04 3.22 2.71 1z97A1 GLN 92 H 0.04 0.39 0.40 -0.55 8.47 8.76 1z97A1 GLN 92 HA 0.31 0.17 0.66 -0.75 4.36 4.74 1z97A1 GLN 92 HB2 0.08 0.07 0.15 -0.04 2.15 2.41 1z97A1 GLN 92 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 1z97A1 GLN 92 HG2 0.00 0.01 -0.18 -0.04 2.40 2.19 1z97A1 GLN 92 HG3 0.12 -0.10 -0.04 -0.04 2.39 2.33 1z97A1 GLN 92 HE21 0.08 0.01 -0.14 -0.04 6.97 6.88 1z97A1 GLN 92 HE22 0.05 -0.01 -0.12 -0.04 7.69 7.57 1z97A1 PHE 93 H -0.01 0.50 0.46 -0.55 8.34 8.74 1z97A1 PHE 93 HA 0.02 0.37 0.99 -0.75 4.62 5.24 1z97A1 PHE 93 HB2 0.01 0.07 0.08 -0.04 3.15 3.27 1z97A1 PHE 93 HB3 0.04 -0.08 -0.03 -0.04 3.06 2.95 1z97A1 PHE 93 HD2 0.13 0.04 -0.24 -0.04 7.28 7.17 1z97A1 PHE 93 HE2 -0.25 0.00 -0.13 -0.04 7.38 6.96 1z97A1 PHE 93 HZ -0.58 -0.01 -0.10 -0.04 7.32 6.58 1z97A1 HIS 94 H -0.09 0.50 0.44 -0.55 8.41 8.72 1z97A1 HIS 94 HA 0.17 0.27 0.77 -0.75 4.63 5.08 1z97A1 HIS 94 HB2 0.06 0.00 0.14 -0.04 3.26 3.43 1z97A1 HIS 94 HB3 0.07 -0.01 -0.05 -0.04 3.20 3.17 1z97A1 HIS 94 HD2 -0.37 0.15 -0.26 -0.04 6.97 6.44 1z97A1 HIS 94 HE1 0.22 -0.03 -0.14 -0.04 7.75 7.76 1z97A1 LEU 95 H 0.31 0.23 0.31 -0.55 8.37 8.68 1z97A1 LEU 95 HA 0.01 0.30 1.20 -0.75 4.35 5.10 1z97A1 LEU 95 HB2 0.66 -0.01 0.03 -0.04 1.64 2.28 1z97A1 LEU 95 HB3 0.44 0.02 0.06 -0.04 1.64 2.12 1z97A1 LEU 95 HG 0.33 -0.02 -0.11 -0.04 1.64 1.80 1z97A1 LEU 95 HD13 0.07 0.03 -0.07 -0.04 0.93 0.92 1z97A1 LEU 95 HD23 0.26 -0.11 -0.36 -0.04 0.89 0.65 1z97A1 HIS 96 H 0.20 0.41 0.40 -0.55 8.41 8.88 1z97A1 HIS 96 HA -0.21 0.21 0.79 -0.75 4.63 4.67 1z97A1 HIS 96 HB2 0.08 -0.16 0.15 -0.04 3.26 3.29 1z97A1 HIS 96 HB3 0.12 0.09 0.00 -0.04 3.20 3.37 1z97A1 HIS 96 HD2 -0.31 -0.09 -0.12 -0.04 6.97 6.40 1z97A1 HIS 96 HE1 0.33 -0.02 -0.08 -0.04 7.75 7.95 1z97A1 TRP 97 H -0.38 0.21 0.18 -0.55 7.97 7.43 1z97A1 TRP 97 HA 0.06 0.18 0.80 -0.75 4.62 4.91 1z97A1 TRP 97 HB2 0.05 0.10 0.19 -0.04 3.23 3.53 1z97A1 TRP 97 HB3 0.10 -0.04 -0.13 -0.04 3.23 3.11 1z97A1 TRP 97 HD1 0.07 0.26 -0.16 -0.04 7.22 7.35 1z97A1 TRP 97 HE1 0.07 0.42 0.16 -0.04 10.20 10.80 1z97A1 TRP 97 HE3 0.12 -0.10 -0.40 -0.04 7.59 7.17 1z97A1 TRP 97 HZ2 0.05 0.18 -0.08 -0.04 7.44 7.55 1z97A1 TRP 97 HZ3 0.12 -0.12 -0.03 -0.04 7.13 7.07 1z97A1 TRP 97 HH2 0.07 -0.09 -0.06 -0.04 7.19 7.07 1z97A1 GLY 98 H 0.13 0.43 0.33 -0.55 8.43 8.77 1z97A1 GLY 98 HA2 0.33 0.09 0.90 -0.51 4.01 4.82 1z97A1 GLY 98 HA3 -0.31 0.06 0.25 -0.51 4.01 3.50 1z97A1 SER 99 H 0.31 0.13 0.14 -0.55 8.46 8.49 1z97A1 SER 99 HA 0.20 0.18 0.56 -0.75 4.49 4.68 1z97A1 SER 99 HB2 0.17 0.03 0.08 -0.04 3.95 4.19 1z97A1 SER 99 HB3 0.23 0.04 0.04 -0.04 3.93 4.20 1z97A1 SER 100 H -0.17 0.18 -0.05 -0.55 8.46 7.86 1z97A1 SER 100 HA 0.04 0.19 0.66 -0.75 4.49 4.63 1z97A1 SER 100 HB2 0.07 -0.08 0.10 -0.04 3.95 4.00 1z97A1 SER 100 HB3 0.11 0.14 -0.08 -0.04 3.93 4.06 1z97A1 ASP 101 H 0.01 0.14 0.13 -0.55 8.40 8.14 1z97A1 ASP 101 HA -0.03 0.18 0.42 -0.75 4.63 4.44 1z97A1 ASP 101 HB2 0.00 -0.01 0.10 -0.04 2.71 2.77 1z97A1 ASP 101 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 1z97A1 ASP 102 H 0.04 0.00 -0.36 -0.55 8.40 7.53 1z97A1 ASP 102 HA -0.02 0.09 0.39 -0.75 4.63 4.34 1z97A1 ASP 102 HB2 0.02 0.04 0.11 -0.04 2.71 2.83 1z97A1 ASP 102 HB3 0.03 -0.05 0.05 -0.04 2.70 2.69 1z97A1 HIS 103 H -0.19 0.45 -0.35 -0.55 8.41 7.78 1z97A1 HIS 103 HA -0.19 0.12 0.34 -0.75 4.63 4.15 1z97A1 HIS 103 HB2 -0.43 -0.02 0.09 -0.04 3.26 2.86 1z97A1 HIS 103 HB3 -0.16 0.09 -0.23 -0.04 3.20 2.86 1z97A1 HIS 103 HD2 -0.32 0.09 -0.12 -0.04 6.97 6.57 1z97A1 HIS 103 HE1 0.08 -0.02 -0.03 -0.04 7.75 7.75 1z97A1 GLY 104 H -0.46 0.18 0.06 -0.55 8.43 7.66 1z97A1 GLY 104 HA2 -0.45 -0.07 0.06 -0.51 4.01 3.04 1z97A1 GLY 104 HA3 -0.12 0.27 0.69 -0.51 4.01 4.33 1z97A1 SER 105 H -0.10 0.33 -0.02 -0.55 8.46 8.13 1z97A1 SER 105 HA 0.16 0.03 0.28 -0.75 4.49 4.21 1z97A1 SER 105 HB2 0.45 -0.03 0.02 -0.04 3.95 4.35 1z97A1 SER 105 HB3 0.30 -0.04 -0.05 -0.04 3.93 4.10 1z97A1 GLU 106 H 0.21 0.01 0.09 -0.55 8.60 8.36 1z97A1 GLU 106 HA 0.14 0.24 0.60 -0.75 4.29 4.52 1z97A1 GLU 106 HB2 0.12 -0.12 0.09 -0.04 2.09 2.14 1z97A1 GLU 106 HB3 -0.02 0.13 0.04 -0.04 1.99 2.11 1z97A1 GLU 106 HG2 0.18 0.00 -0.03 -0.04 2.34 2.45 1z97A1 GLU 106 HG3 0.09 -0.05 0.03 -0.04 2.34 2.37 1z97A1 HIS 107 H 0.32 -0.06 0.05 -0.55 8.41 8.18 1z97A1 HIS 107 HA -0.01 0.28 0.71 -0.75 4.63 4.85 1z97A1 HIS 107 HB2 0.34 -0.08 0.00 -0.04 3.26 3.49 1z97A1 HIS 107 HB3 0.12 0.07 0.02 -0.04 3.20 3.37 1z97A1 HIS 107 HD2 -0.25 0.12 0.03 -0.04 6.97 6.83 1z97A1 HIS 107 HE1 -2.02 0.04 -0.09 -0.04 7.75 5.64 1z97A1 THR 108 H 0.00 0.31 0.30 -0.55 8.28 8.34 1z97A1 THR 108 HA -0.09 0.24 0.82 -0.75 4.39 4.61 1z97A1 THR 108 HB -0.13 0.04 -0.24 -0.04 4.32 3.95 1z97A1 THR 108 HG23 -0.08 0.02 -0.34 -0.04 1.22 0.78 1z97A1 VAL 109 H -0.17 0.64 0.15 -0.55 8.24 8.31 1z97A1 VAL 109 HA -0.32 0.22 1.04 -0.75 4.13 4.31 1z97A1 VAL 109 HB -0.08 0.02 0.11 -0.04 2.12 2.12 1z97A1 VAL 109 HG13 -0.23 -0.01 -0.10 -0.04 0.97 0.58 1z97A1 VAL 109 HG23 -0.23 0.02 -0.25 -0.04 0.95 0.45 1z97A1 ASP 110 H -0.29 0.84 0.35 -0.55 8.40 8.76 1z97A1 ASP 110 HA 0.03 0.01 0.41 -0.75 4.63 4.32 1z97A1 ASP 110 HB2 -0.02 0.16 -0.07 -0.04 2.71 2.74 1z97A1 ASP 110 HB3 0.03 0.03 0.26 -0.04 2.70 2.98 1z97A1 GLY 111 H -0.14 0.08 -0.30 -0.55 8.43 7.52 1z97A1 GLY 111 HA2 -0.06 0.01 0.24 -0.51 4.01 3.68 1z97A1 GLY 111 HA3 -0.04 0.11 0.43 -0.51 4.01 4.01 1z97A1 VAL 112 H -0.12 0.47 -0.61 -0.55 8.24 7.43 1z97A1 VAL 112 HA -0.18 0.08 0.60 -0.75 4.13 3.86 1z97A1 VAL 112 HB -0.20 0.07 0.15 -0.04 2.12 2.11 1z97A1 VAL 112 HG13 -0.53 -0.02 -0.14 -0.04 0.97 0.24 1z97A1 VAL 112 HG23 -0.11 0.02 0.04 -0.04 0.95 0.86 1z97A1 LYS 113 H -0.25 0.22 0.26 -0.55 8.42 8.10 1z97A1 LYS 113 HA -0.17 0.14 0.87 -0.75 4.32 4.41 1z97A1 LYS 113 HB2 -0.16 -0.05 0.08 -0.04 1.87 1.70 1z97A1 LYS 113 HB3 -0.16 0.03 -0.02 -0.04 1.79 1.60 1z97A1 LYS 113 HG2 -0.14 -0.05 0.19 -0.04 1.46 1.42 1z97A1 LYS 113 HG3 -0.14 0.17 0.12 -0.04 1.46 1.57 1z97A1 LYS 113 HD2 -0.07 0.02 0.09 -0.04 1.69 1.69 1z97A1 LYS 113 HD3 -0.10 -0.14 0.12 -0.04 1.68 1.53 1z97A1 LYS 113 HE2 -0.10 0.03 0.02 -0.04 2.99 2.90 1z97A1 LYS 113 HE3 -0.12 -0.04 -0.01 -0.04 2.99 2.78 1z97A1 TYR 114 H 0.08 0.14 0.14 -0.55 8.29 8.09 1z97A1 TYR 114 HA -0.07 0.22 0.92 -0.75 4.56 4.88 1z97A1 TYR 114 HB2 0.09 0.00 0.11 -0.04 3.06 3.21 1z97A1 TYR 114 HB3 0.04 0.22 0.15 -0.04 2.98 3.35 1z97A1 TYR 114 HD2 -0.31 0.01 -0.14 -0.04 7.15 6.67 1z97A1 TYR 114 HE2 -0.38 -0.00 -0.09 -0.04 6.85 6.33 1z97A1 ALA 115 H 0.13 0.28 0.29 -0.55 8.40 8.55 1z97A1 ALA 115 HA -0.03 0.26 0.33 -0.75 4.34 4.14 1z97A1 ALA 115 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 1z97A1 ALA 116 H 0.18 0.21 -0.09 -0.55 8.40 8.15 1z97A1 ALA 116 HA 0.19 0.23 0.27 -0.75 4.34 4.28 1z97A1 ALA 116 HB3 0.21 0.02 -0.02 -0.04 1.41 1.58 1z97A1 GLU 117 H 0.20 0.60 0.33 -0.55 8.60 9.18 1z97A1 GLU 117 HA 0.09 0.24 0.96 -0.75 4.29 4.82 1z97A1 GLU 117 HB2 0.23 -0.13 -0.08 -0.04 2.09 2.07 1z97A1 GLU 117 HB3 0.12 0.03 0.11 -0.04 1.99 2.21 1z97A1 GLU 117 HG2 0.12 0.09 -0.20 -0.04 2.34 2.31 1z97A1 GLU 117 HG3 -0.07 0.04 -0.11 -0.04 2.34 2.16 1z97A1 LEU 118 H -0.01 0.81 0.38 -0.55 8.37 9.01 1z97A1 LEU 118 HA -0.03 0.23 1.03 -0.75 4.35 4.83 1z97A1 LEU 118 HB2 -0.03 -0.03 0.00 -0.04 1.64 1.54 1z97A1 LEU 118 HB3 -0.03 -0.00 0.20 -0.04 1.64 1.76 1z97A1 LEU 118 HG -0.05 -0.00 -0.32 -0.04 1.64 1.22 1z97A1 LEU 118 HD13 -0.21 0.05 -0.06 -0.04 0.93 0.67 1z97A1 LEU 118 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.62 1z97A1 HIS 119 H -0.12 0.71 0.39 -0.55 8.41 8.85 1z97A1 HIS 119 HA 0.02 0.30 1.08 -0.75 4.63 5.28 1z97A1 HIS 119 HB2 -0.59 0.00 0.10 -0.04 3.26 2.73 1z97A1 HIS 119 HB3 -0.01 -0.00 -0.13 -0.04 3.20 3.02 1z97A1 HIS 119 HD2 0.24 0.13 -0.27 -0.04 6.97 7.03 1z97A1 HIS 119 HE1 0.49 0.03 -0.09 -0.04 7.75 8.13 1z97A1 LEU 120 H 0.07 0.63 0.27 -0.55 8.37 8.79 1z97A1 LEU 120 HA 0.11 0.15 1.05 -0.75 4.35 4.91 1z97A1 LEU 120 HB2 0.14 -0.02 0.24 -0.04 1.64 1.96 1z97A1 LEU 120 HB3 0.03 -0.00 0.02 -0.04 1.64 1.65 1z97A1 LEU 120 HG 0.03 -0.00 -0.11 -0.04 1.64 1.52 1z97A1 LEU 120 HD13 0.11 0.03 -0.11 -0.04 0.93 0.92 1z97A1 LEU 120 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.93 1z97A1 VAL 121 H 0.05 0.74 0.40 -0.55 8.24 8.89 1z97A1 VAL 121 HA 0.07 0.18 0.92 -0.75 4.13 4.54 1z97A1 VAL 121 HB 0.17 -0.07 0.14 -0.04 2.12 2.31 1z97A1 VAL 121 HG13 0.23 0.01 -0.15 -0.04 0.97 1.02 1z97A1 VAL 121 HG23 0.23 0.02 -0.16 -0.04 0.95 0.99 1z97A1 HIS 122 H 0.27 0.64 0.41 -0.55 8.41 9.19 1z97A1 HIS 122 HA 0.20 0.34 1.09 -0.75 4.63 5.50 1z97A1 HIS 122 HB2 0.14 -0.03 -0.01 -0.04 3.26 3.32 1z97A1 HIS 122 HB3 0.12 -0.07 -0.23 -0.04 3.20 2.98 1z97A1 HIS 122 HD2 0.08 0.01 -0.40 -0.04 6.97 6.61 1z97A1 HIS 122 HE1 -0.02 -0.05 -0.09 -0.04 7.75 7.54 1z97A1 TRP 123 H 0.05 0.36 0.35 -0.55 7.97 8.18 1z97A1 TRP 123 HA 0.12 0.30 0.94 -0.75 4.62 5.23 1z97A1 TRP 123 HB2 -0.01 0.05 0.08 -0.04 3.23 3.30 1z97A1 TRP 123 HB3 0.11 0.03 -0.10 -0.04 3.23 3.22 1z97A1 TRP 123 HD1 0.29 0.01 -0.14 -0.04 7.22 7.35 1z97A1 TRP 123 HE1 0.09 0.03 -0.06 -0.04 10.20 10.22 1z97A1 TRP 123 HE3 0.02 0.20 -0.48 -0.04 7.59 7.29 1z97A1 TRP 123 HZ2 0.07 0.19 -0.01 -0.04 7.44 7.66 1z97A1 TRP 123 HZ3 0.04 -0.02 -0.56 -0.04 7.13 6.55 1z97A1 TRP 123 HH2 0.06 0.16 -0.17 -0.04 7.19 7.20 1z97A1 ASN 124 H 0.01 0.64 0.29 -0.55 8.53 8.92 1z97A1 ASN 124 HA -0.89 0.24 0.72 -0.75 4.76 4.08 1z97A1 ASN 124 HB2 -0.76 0.19 0.10 -0.04 2.88 2.36 1z97A1 ASN 124 HB3 -0.28 -0.09 0.18 -0.04 2.79 2.56 1z97A1 ASN 124 HD21 -0.22 -0.00 -0.13 -0.04 7.03 6.64 1z97A1 ASN 124 HD22 -0.18 0.12 -0.07 -0.04 7.74 7.58 1z97A1 PRO 125 HA -0.27 0.07 0.27 -0.51 4.44 4.00 1z97A1 PRO 125 HB2 -0.21 0.03 -0.05 -0.04 2.28 2.02 1z97A1 PRO 125 HB3 -0.28 0.04 0.03 -0.04 2.02 1.76 1z97A1 PRO 125 HG2 -0.32 0.03 -0.01 -0.04 2.03 1.70 1z97A1 PRO 125 HG3 -0.73 0.03 0.04 -0.04 2.03 1.32 1z97A1 PRO 125 HD2 -0.37 0.15 0.24 -0.04 3.68 3.65 1z97A1 PRO 125 HD3 -0.58 0.27 0.53 -0.04 3.65 3.83 1z97A1 LYS 127 H -0.32 0.16 -0.38 -0.55 8.42 7.33 1z97A1 LYS 127 HA -0.13 0.07 0.37 -0.75 4.32 3.87 1z97A1 LYS 127 HB2 -0.44 -0.00 0.00 -0.04 1.87 1.39 1z97A1 LYS 127 HB3 -0.59 0.04 -0.13 -0.04 1.79 1.07 1z97A1 LYS 127 HG2 -0.15 0.00 0.02 -0.04 1.46 1.29 1z97A1 LYS 127 HG3 -0.14 -0.02 0.03 -0.04 1.46 1.29 1z97A1 LYS 127 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.55 1z97A1 LYS 127 HD3 -0.17 0.01 -0.02 -0.04 1.68 1.46 1z97A1 LYS 127 HE2 -0.39 -0.02 -0.07 -0.04 2.99 2.46 1z97A1 LYS 127 HE3 -0.14 -0.02 -0.04 -0.04 2.99 2.75 1z97A1 TYR 128 H -0.06 0.41 -0.50 -0.55 8.29 7.59 1z97A1 TYR 128 HA 0.04 0.18 0.65 -0.75 4.56 4.68 1z97A1 TYR 128 HB2 0.12 0.09 0.00 -0.04 3.06 3.23 1z97A1 TYR 128 HB3 0.03 -0.04 -0.03 -0.04 2.98 2.90 1z97A1 TYR 128 HD2 0.02 0.05 -0.01 -0.04 7.15 7.17 1z97A1 TYR 128 HE2 0.00 0.05 -0.14 -0.04 6.85 6.72 1z97A1 ASN 129 H 0.16 0.57 -0.51 -0.55 8.53 8.20 1z97A1 ASN 129 HA 0.18 0.10 0.37 -0.75 4.76 4.66 1z97A1 ASN 129 HB2 0.11 0.15 -0.04 -0.04 2.88 3.07 1z97A1 ASN 129 HB3 0.10 -0.06 -0.00 -0.04 2.79 2.79 1z97A1 ASN 129 HD21 0.07 -0.00 -0.06 -0.04 7.03 6.99 1z97A1 ASN 129 HD22 0.08 0.00 -0.14 -0.04 7.74 7.64 1z97A1 THR 130 H 0.18 0.69 -0.26 -0.55 8.28 8.34 1z97A1 THR 130 HA -0.08 0.19 0.83 -0.75 4.39 4.57 1z97A1 THR 130 HB -0.08 -0.08 0.08 -0.04 4.32 4.19 1z97A1 THR 130 HG23 0.05 0.02 -0.23 -0.04 1.22 1.02 1z97A1 PHE 131 H -0.78 0.25 0.11 -0.55 8.34 7.37 1z97A1 PHE 131 HA -1.13 0.09 0.27 -0.75 4.62 3.10 1z97A1 PHE 131 HB2 -1.56 0.06 0.08 -0.04 3.15 1.69 1z97A1 PHE 131 HB3 -0.59 -0.02 0.06 -0.04 3.06 2.47 1z97A1 PHE 131 HD2 -0.83 -0.01 -0.19 -0.04 7.28 6.21 1z97A1 PHE 131 HE2 -0.04 0.03 -0.14 -0.04 7.38 7.19 1z97A1 PHE 131 HZ -0.05 0.02 -0.11 -0.04 7.32 7.14 1z97A1 LYS 132 H -0.14 0.05 -0.29 -0.55 8.42 7.48 1z97A1 LYS 132 HA -0.12 0.13 0.43 -0.75 4.32 4.02 1z97A1 LYS 132 HB2 -0.06 -0.00 -0.02 -0.04 1.87 1.75 1z97A1 LYS 132 HB3 -0.05 0.06 0.01 -0.04 1.79 1.77 1z97A1 LYS 132 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 1z97A1 LYS 132 HG3 -0.04 -0.10 0.03 -0.04 1.46 1.31 1z97A1 LYS 132 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1z97A1 LYS 132 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 1z97A1 LYS 132 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1z97A1 LYS 132 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1z97A1 GLU 133 H -0.11 0.14 -0.17 -0.55 8.60 7.90 1z97A1 GLU 133 HA -0.09 0.07 0.49 -0.75 4.29 4.01 1z97A1 GLU 133 HB2 0.02 0.24 0.27 -0.04 2.09 2.58 1z97A1 GLU 133 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.02 1z97A1 GLU 133 HG2 -0.03 -0.14 0.04 -0.04 2.34 2.17 1z97A1 GLU 133 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 1z97A1 ALA 134 H -0.16 0.42 -0.17 -0.55 8.40 7.95 1z97A1 ALA 134 HA -0.14 0.01 0.48 -0.75 4.34 3.94 1z97A1 ALA 134 HB3 0.06 0.06 0.05 -0.04 1.41 1.54 1z97A1 LEU 135 H -0.30 0.32 -0.48 -0.55 8.37 7.36 1z97A1 LEU 135 HA -0.22 0.05 0.36 -0.75 4.35 3.79 1z97A1 LEU 135 HB2 -0.20 0.22 0.07 -0.04 1.64 1.69 1z97A1 LEU 135 HB3 -0.16 -0.08 0.07 -0.04 1.64 1.43 1z97A1 LEU 135 HG -0.66 0.24 0.07 -0.04 1.64 1.24 1z97A1 LEU 135 HD13 -0.10 -0.03 0.00 -0.04 0.93 0.76 1z97A1 LEU 135 HD23 -0.29 -0.02 -0.06 -0.04 0.89 0.48 1z97A1 LYS 136 H -0.19 0.36 -0.65 -0.55 8.42 7.39 1z97A1 LYS 136 HA -0.11 0.10 0.67 -0.75 4.32 4.23 1z97A1 LYS 136 HB2 -0.16 0.19 0.09 -0.04 1.87 1.94 1z97A1 LYS 136 HB3 -0.10 -0.08 0.12 -0.04 1.79 1.68 1z97A1 LYS 136 HG2 -0.08 -0.03 -0.02 -0.04 1.46 1.29 1z97A1 LYS 136 HG3 -0.11 0.08 -0.00 -0.04 1.46 1.39 1z97A1 LYS 136 HD2 -0.08 -0.01 0.07 -0.04 1.69 1.63 1z97A1 LYS 136 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.56 1z97A1 LYS 136 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1z97A1 LYS 136 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.88 1z97A1 GLN 137 H -0.24 0.41 -0.18 -0.55 8.47 7.92 1z97A1 GLN 137 HA -0.18 0.16 0.91 -0.75 4.36 4.49 1z97A1 GLN 137 HB2 -0.46 0.06 0.16 -0.04 2.15 1.87 1z97A1 GLN 137 HB3 -0.32 -0.12 0.05 -0.04 2.02 1.59 1z97A1 GLN 137 HG2 -0.67 0.10 -0.06 -0.04 2.40 1.74 1z97A1 GLN 137 HG3 -2.49 -0.03 -0.02 -0.04 2.39 -0.20 1z97A1 GLN 137 HE21 -0.13 -0.02 -0.04 -0.04 6.97 6.74 1z97A1 GLN 137 HE22 -0.28 0.02 -0.07 -0.04 7.69 7.31 1z97A1 ARG 138 H -0.05 0.12 0.16 -0.55 8.46 8.14 1z97A1 ARG 138 HA -0.02 0.38 0.54 -0.75 4.34 4.48 1z97A1 ARG 138 HB2 0.01 -0.07 0.08 -0.04 1.90 1.88 1z97A1 ARG 138 HB3 0.02 0.02 0.03 -0.04 1.80 1.83 1z97A1 ARG 138 HG2 -0.00 0.15 0.07 -0.04 1.67 1.85 1z97A1 ARG 138 HG3 -0.01 -0.04 0.09 -0.04 1.67 1.66 1z97A1 ARG 138 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 1z97A1 ARG 138 HD3 0.02 0.01 0.01 -0.04 3.22 3.23 1z97A1 ASP 139 H 0.04 -0.02 -0.33 -0.55 8.40 7.54 1z97A1 ASP 139 HA 0.05 0.27 0.69 -0.75 4.63 4.89 1z97A1 ASP 139 HB2 0.14 0.02 0.08 -0.04 2.71 2.91 1z97A1 ASP 139 HB3 0.08 0.02 -0.16 -0.04 2.70 2.60 1z97A1 GLY 140 H 0.02 0.46 -0.18 -0.55 8.43 8.18 1z97A1 GLY 140 HA2 0.39 -0.09 0.49 -0.51 4.01 4.29 1z97A1 GLY 140 HA3 0.02 0.39 0.48 -0.51 4.01 4.38 1z97A1 ILE 141 H 0.05 0.70 -0.00 -0.55 8.25 8.44 1z97A1 ILE 141 HA 0.26 0.19 1.11 -0.75 4.18 4.98 1z97A1 ILE 141 HB -0.07 0.06 -0.12 -0.04 1.89 1.71 1z97A1 ILE 141 HG12 -0.11 -0.07 -0.15 -0.04 1.49 1.12 1z97A1 ILE 141 HG13 0.10 0.13 -0.02 -0.04 1.21 1.38 1z97A1 ILE 141 HG23 -0.06 -0.01 -0.30 -0.04 0.93 0.52 1z97A1 ILE 141 HD13 -0.24 0.01 -0.58 -0.04 0.88 0.03 1z97A1 ALA 142 H 0.22 0.44 0.08 -0.55 8.40 8.60 1z97A1 ALA 142 HA -0.28 0.26 0.93 -0.75 4.34 4.50 1z97A1 ALA 142 HB3 -0.56 -0.01 -0.06 -0.04 1.41 0.74 1z97A1 VAL 143 H -0.47 0.43 0.11 -0.55 8.24 7.75 1z97A1 VAL 143 HA -0.09 0.40 1.20 -0.75 4.13 4.89 1z97A1 VAL 143 HB -1.26 -0.04 -0.07 -0.04 2.12 0.70 1z97A1 VAL 143 HG13 -0.30 -0.02 -0.40 -0.04 0.97 0.22 1z97A1 VAL 143 HG23 -0.45 -0.01 -0.29 -0.04 0.95 0.15 1z97A1 ILE 144 H -0.02 0.55 0.29 -0.55 8.25 8.52 1z97A1 ILE 144 HA -0.32 0.29 0.93 -0.75 4.18 4.33 1z97A1 ILE 144 HB -0.09 -0.10 0.19 -0.04 1.89 1.85 1z97A1 ILE 144 HG12 -0.92 0.07 -0.05 -0.04 1.49 0.55 1z97A1 ILE 144 HG13 -0.42 -0.01 -0.13 -0.04 1.21 0.62 1z97A1 ILE 144 HG23 -0.55 0.01 -0.13 -0.04 0.93 0.21 1z97A1 ILE 144 HD13 -0.52 -0.02 -0.09 -0.04 0.88 0.21 1z97A1 GLY 145 H -0.04 0.61 0.29 -0.55 8.43 8.75 1z97A1 GLY 145 HA2 0.21 0.37 1.08 -0.51 4.01 5.16 1z97A1 GLY 145 HA3 0.15 -0.08 0.29 -0.51 4.01 3.87 1z97A1 ILE 146 H -0.01 0.68 0.39 -0.55 8.25 8.76 1z97A1 ILE 146 HA -0.19 0.18 1.07 -0.75 4.18 4.49 1z97A1 ILE 146 HB -0.04 -0.08 0.11 -0.04 1.89 1.84 1z97A1 ILE 146 HG12 -0.13 0.08 -0.14 -0.04 1.49 1.25 1z97A1 ILE 146 HG13 -0.09 -0.02 -0.41 -0.04 1.21 0.65 1z97A1 ILE 146 HG23 -0.02 0.07 -0.04 -0.04 0.93 0.89 1z97A1 ILE 146 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 1z97A1 PHE 147 H -0.16 0.24 0.14 -0.55 8.34 8.01 1z97A1 PHE 147 HA -0.09 0.16 0.76 -0.75 4.62 4.70 1z97A1 PHE 147 HB2 -0.57 -0.01 0.07 -0.04 3.15 2.60 1z97A1 PHE 147 HB3 -1.08 -0.01 0.00 -0.04 3.06 1.94 1z97A1 PHE 147 HD2 -0.09 0.08 -0.02 -0.04 7.28 7.21 1z97A1 PHE 147 HE2 0.20 0.03 -0.12 -0.04 7.38 7.44 1z97A1 PHE 147 HZ 0.04 -0.04 -0.24 -0.04 7.32 7.04 1z97A1 LEU 148 H 0.16 0.58 0.27 -0.55 8.37 8.83 1z97A1 LEU 148 HA 0.00 0.35 1.00 -0.75 4.35 4.95 1z97A1 LEU 148 HB2 0.06 -0.07 0.01 -0.04 1.64 1.60 1z97A1 LEU 148 HB3 -0.02 -0.02 -0.15 -0.04 1.64 1.41 1z97A1 LEU 148 HG -0.19 0.05 -0.18 -0.04 1.64 1.27 1z97A1 LEU 148 HD13 -0.02 -0.03 -0.47 -0.04 0.93 0.36 1z97A1 LEU 148 HD23 -0.22 -0.01 -0.19 -0.04 0.89 0.42 1z97A1 LYS 149 H 0.08 0.88 0.28 -0.55 8.42 9.10 1z97A1 LYS 149 HA 0.21 0.05 0.91 -0.75 4.32 4.73 1z97A1 LYS 149 HB2 0.34 -0.01 -0.04 -0.04 1.87 2.11 1z97A1 LYS 149 HB3 0.12 0.02 -0.07 -0.04 1.79 1.81 1z97A1 LYS 149 HG2 0.06 0.19 -0.09 -0.04 1.46 1.57 1z97A1 LYS 149 HG3 0.09 -0.02 0.06 -0.04 1.46 1.56 1z97A1 LYS 149 HD2 0.07 -0.05 -0.13 -0.04 1.69 1.54 1z97A1 LYS 149 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 1z97A1 LYS 149 HE2 0.11 0.01 -0.01 -0.04 2.99 3.05 1z97A1 LYS 149 HE3 0.19 0.01 -0.04 -0.04 2.99 3.10 1z97A1 ILE 150 H 0.04 0.14 0.19 -0.55 8.25 8.06 1z97A1 ILE 150 HA 0.02 0.26 0.62 -0.75 4.18 4.32 1z97A1 ILE 150 HB -0.01 0.01 0.17 -0.04 1.89 2.02 1z97A1 ILE 150 HG12 0.01 0.05 0.09 -0.04 1.49 1.61 1z97A1 ILE 150 HG13 0.00 -0.05 0.05 -0.04 1.21 1.17 1z97A1 ILE 150 HG23 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1z97A1 ILE 150 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.67 1z97A1 GLY 151 H -0.00 0.67 0.25 -0.55 8.43 8.81 1z97A1 GLY 151 HA2 -0.11 0.03 0.31 -0.51 4.01 3.73 1z97A1 GLY 151 HA3 -0.07 0.04 0.41 -0.51 4.01 3.88 1z97A1 HIS 152 H -0.10 0.14 0.05 -0.55 8.41 7.96 1z97A1 HIS 152 HA 0.03 0.02 0.42 -0.75 4.63 4.34 1z97A1 HIS 152 HB2 0.03 0.01 0.03 -0.04 3.26 3.29 1z97A1 HIS 152 HB3 0.03 0.08 0.03 -0.04 3.20 3.29 1z97A1 HIS 152 HD2 0.02 0.02 0.03 -0.04 6.97 7.00 1z97A1 HIS 152 HE1 0.02 0.02 0.00 -0.04 7.75 7.74 1z97A1 GLU 153 H 0.14 0.10 0.16 -0.55 8.60 8.44 1z97A1 GLU 153 HA 0.10 -0.17 0.45 -0.75 4.29 3.92 1z97A1 GLU 153 HB2 0.09 0.01 0.09 -0.04 2.09 2.23 1z97A1 GLU 153 HB3 0.08 -0.02 0.16 -0.04 1.99 2.17 1z97A1 GLU 153 HG2 0.08 -0.01 0.05 -0.04 2.34 2.42 1z97A1 GLU 153 HG3 0.08 0.00 -0.34 -0.04 2.34 2.04 1z97A1 ASN 154 H 0.15 0.05 0.22 -0.55 8.53 8.41 1z97A1 ASN 154 HA 0.10 0.17 0.82 -0.75 4.76 5.10 1z97A1 ASN 154 HB2 0.08 0.48 0.23 -0.04 2.88 3.63 1z97A1 ASN 154 HB3 0.24 -0.12 0.20 -0.04 2.79 3.07 1z97A1 ASN 154 HD21 0.07 0.08 0.06 -0.04 7.03 7.20 1z97A1 ASN 154 HD22 0.04 0.27 0.12 -0.04 7.74 8.12 1z97A1 GLY 155 H 0.09 0.25 0.17 -0.55 8.43 8.39 1z97A1 GLY 155 HA2 0.10 0.11 0.44 -0.51 4.01 4.15 1z97A1 GLY 155 HA3 0.07 0.11 0.31 -0.51 4.01 4.00 1z97A1 GLU 156 H 0.11 0.14 0.01 -0.55 8.60 8.32 1z97A1 GLU 156 HA 0.11 0.12 0.44 -0.75 4.29 4.20 1z97A1 GLU 156 HB2 0.11 0.02 0.03 -0.04 2.09 2.21 1z97A1 GLU 156 HB3 0.07 0.03 -0.13 -0.04 1.99 1.91 1z97A1 GLU 156 HG2 -0.00 0.22 0.04 -0.04 2.34 2.55 1z97A1 GLU 156 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 1z97A1 PHE 157 H 0.32 0.05 -0.31 -0.55 8.34 7.84 1z97A1 PHE 157 HA 0.27 0.11 0.35 -0.75 4.62 4.60 1z97A1 PHE 157 HB2 0.11 0.05 0.03 -0.04 3.15 3.31 1z97A1 PHE 157 HB3 0.12 0.03 0.01 -0.04 3.06 3.18 1z97A1 PHE 157 HD2 0.09 -0.03 -0.07 -0.04 7.28 7.23 1z97A1 PHE 157 HE2 -0.01 0.03 -0.13 -0.04 7.38 7.23 1z97A1 PHE 157 HZ 0.15 0.06 -0.12 -0.04 7.32 7.37 1z97A1 GLN 158 H 0.21 0.23 -0.49 -0.55 8.47 7.87 1z97A1 GLN 158 HA 0.01 -0.01 0.33 -0.75 4.36 3.93 1z97A1 GLN 158 HB2 0.11 0.08 0.16 -0.04 2.15 2.46 1z97A1 GLN 158 HB3 0.09 0.21 0.10 -0.04 2.02 2.37 1z97A1 GLN 158 HG2 0.05 -0.02 -0.02 -0.04 2.40 2.36 1z97A1 GLN 158 HG3 0.03 0.03 -0.12 -0.04 2.39 2.28 1z97A1 GLN 158 HE21 -0.02 0.02 -0.07 -0.04 6.97 6.86 1z97A1 GLN 158 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.62 1z97A1 ILE 159 H 0.18 0.32 -0.38 -0.55 8.25 7.82 1z97A1 ILE 159 HA 0.12 0.03 0.35 -0.75 4.18 3.93 1z97A1 ILE 159 HB 0.46 0.11 0.09 -0.04 1.89 2.51 1z97A1 ILE 159 HG12 0.11 -0.03 0.03 -0.04 1.49 1.57 1z97A1 ILE 159 HG13 0.14 0.07 0.10 -0.04 1.21 1.48 1z97A1 ILE 159 HG23 0.28 0.00 -0.10 -0.04 0.93 1.08 1z97A1 ILE 159 HD13 0.09 -0.01 0.04 -0.04 0.88 0.96 1z97A1 PHE 160 H 0.32 0.22 -0.26 -0.55 8.34 8.07 1z97A1 PHE 160 HA -0.05 0.06 0.36 -0.75 4.62 4.24 1z97A1 PHE 160 HB2 -0.12 -0.04 0.03 -0.04 3.15 2.99 1z97A1 PHE 160 HB3 -0.34 0.19 0.15 -0.04 3.06 3.02 1z97A1 PHE 160 HD2 -0.69 -0.01 -0.10 -0.04 7.28 6.44 1z97A1 PHE 160 HE2 -0.20 0.00 -0.15 -0.04 7.38 6.99 1z97A1 PHE 160 HZ -0.00 0.04 -0.12 -0.04 7.32 7.20 1z97A1 LEU 161 H -0.27 0.45 -0.07 -0.55 8.37 7.93 1z97A1 LEU 161 HA -0.59 0.04 0.33 -0.75 4.35 3.37 1z97A1 LEU 161 HB2 -0.17 0.06 0.08 -0.04 1.64 1.57 1z97A1 LEU 161 HB3 -0.19 -0.02 -0.01 -0.04 1.64 1.38 1z97A1 LEU 161 HG -0.84 0.09 -0.05 -0.04 1.64 0.80 1z97A1 LEU 161 HD13 0.08 -0.04 -0.04 -0.04 0.93 0.89 1z97A1 LEU 161 HD23 -0.20 0.00 -0.07 -0.04 0.89 0.58 1z97A1 ASP 162 H -0.10 0.47 -0.46 -0.55 8.40 7.76 1z97A1 ASP 162 HA -0.09 -0.00 0.41 -0.75 4.63 4.20 1z97A1 ASP 162 HB2 0.01 0.21 0.11 -0.04 2.71 3.00 1z97A1 ASP 162 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.61 1z97A1 ALA 163 H -0.21 0.53 -0.29 -0.55 8.40 7.89 1z97A1 ALA 163 HA -0.06 0.08 0.62 -0.75 4.34 4.23 1z97A1 ALA 163 HB3 -0.12 0.03 0.06 -0.04 1.41 1.35 1z97A1 LEU 164 H -0.33 0.37 -0.38 -0.55 8.37 7.48 1z97A1 LEU 164 HA -0.28 0.03 0.22 -0.75 4.35 3.57 1z97A1 LEU 164 HB2 -0.25 0.18 0.05 -0.04 1.64 1.58 1z97A1 LEU 164 HB3 -0.21 0.02 -0.08 -0.04 1.64 1.33 1z97A1 LEU 164 HG -0.68 0.02 0.01 -0.04 1.64 0.94 1z97A1 LEU 164 HD13 -0.31 -0.00 -0.10 -0.04 0.93 0.48 1z97A1 LEU 164 HD23 -0.43 -0.01 -0.10 -0.04 0.89 0.31 1z97A1 ASP 165 H -0.12 0.23 -0.43 -0.55 8.40 7.53 1z97A1 ASP 165 HA -0.07 0.06 0.30 -0.75 4.63 4.17 1z97A1 ASP 165 HB2 -0.06 0.08 -0.00 -0.04 2.71 2.68 1z97A1 ASP 165 HB3 -0.05 -0.03 0.02 -0.04 2.70 2.60 1z97A1 LYS 166 H -0.09 0.45 -0.48 -0.55 8.42 7.74 1z97A1 LYS 166 HA -0.04 0.06 0.55 -0.75 4.32 4.13 1z97A1 LYS 166 HB2 -0.08 0.18 0.03 -0.04 1.87 1.97 1z97A1 LYS 166 HB3 -0.04 -0.05 -0.01 -0.04 1.79 1.65 1z97A1 LYS 166 HG2 -0.03 -0.05 -0.00 -0.04 1.46 1.34 1z97A1 LYS 166 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.32 1z97A1 LYS 166 HD2 -0.00 0.06 0.05 -0.04 1.69 1.75 1z97A1 LYS 166 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 1z97A1 LYS 166 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1z97A1 LYS 166 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 1z97A1 ILE 167 H -0.10 0.38 -0.28 -0.55 8.25 7.70 1z97A1 ILE 167 HA -0.05 0.13 0.84 -0.75 4.18 4.35 1z97A1 ILE 167 HB -0.06 0.04 -0.00 -0.04 1.89 1.83 1z97A1 ILE 167 HG12 -0.16 0.01 -0.10 -0.04 1.49 1.20 1z97A1 ILE 167 HG13 -0.10 0.07 -0.08 -0.04 1.21 1.06 1z97A1 ILE 167 HG23 -0.09 -0.01 -0.45 -0.04 0.93 0.34 1z97A1 ILE 167 HD13 -0.14 -0.02 -0.37 -0.04 0.88 0.31 1z97A1 LYS 168 H -0.04 0.19 -0.30 -0.55 8.42 7.71 1z97A1 LYS 168 HA -0.03 0.08 0.39 -0.75 4.32 4.00 1z97A1 LYS 168 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.83 1z97A1 LYS 168 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.72 1z97A1 LYS 168 HG2 -0.05 0.01 -0.04 -0.04 1.46 1.34 1z97A1 LYS 168 HG3 -0.05 0.14 0.01 -0.04 1.46 1.52 1z97A1 LYS 168 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 1z97A1 LYS 168 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 1z97A1 LYS 168 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1z97A1 LYS 168 HE3 -0.04 0.01 0.07 -0.04 2.99 2.99 1z97A1 THR 169 H -0.02 0.02 -0.14 -0.55 8.28 7.59 1z97A1 THR 169 HA 0.00 0.24 0.92 -0.75 4.39 4.80 1z97A1 THR 169 HB -0.01 0.06 -0.03 -0.04 4.32 4.30 1z97A1 THR 169 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.00 1z97A1 LYS 170 H -0.00 0.62 -0.07 -0.55 8.42 8.42 1z97A1 LYS 170 HA -0.01 0.06 0.32 -0.75 4.32 3.93 1z97A1 LYS 170 HB2 -0.01 0.12 -0.37 -0.04 1.87 1.56 1z97A1 LYS 170 HB3 -0.01 -0.17 -0.45 -0.04 1.79 1.11 1z97A1 LYS 170 HG2 -0.03 -0.05 -0.38 -0.04 1.46 0.96 1z97A1 LYS 170 HG3 -0.04 -0.08 -0.48 -0.04 1.46 0.82 1z97A1 LYS 170 HD2 -0.04 0.26 0.04 -0.04 1.69 1.90 1z97A1 LYS 170 HD3 -0.03 -0.17 -0.06 -0.04 1.68 1.38 1z97A1 LYS 170 HE2 -0.09 0.17 -0.02 -0.04 2.99 3.01 1z97A1 LYS 170 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.86 1z97A1 GLY 171 H -0.03 0.71 0.40 -0.55 8.43 8.96 1z97A1 GLY 171 HA2 -0.03 -0.04 0.41 -0.51 4.01 3.83 1z97A1 GLY 171 HA3 -0.02 0.06 0.74 -0.51 4.01 4.28 1z97A1 LYS 172 H -0.02 0.39 -0.30 -0.55 8.42 7.93 1z97A1 LYS 172 HA -0.03 0.01 0.55 -0.75 4.32 4.10 1z97A1 LYS 172 HB2 -0.03 0.35 0.13 -0.04 1.87 2.28 1z97A1 LYS 172 HB3 -0.04 0.05 0.10 -0.04 1.79 1.86 1z97A1 LYS 172 HG2 -0.02 -0.06 -0.03 -0.04 1.46 1.31 1z97A1 LYS 172 HG3 -0.02 -0.16 0.04 -0.04 1.46 1.28 1z97A1 LYS 172 HD2 -0.03 0.24 0.17 -0.04 1.69 2.04 1z97A1 LYS 172 HD3 -0.02 -0.05 0.11 -0.04 1.68 1.67 1z97A1 LYS 172 HE2 -0.02 0.01 0.07 -0.04 2.99 3.00 1z97A1 LYS 172 HE3 -0.02 -0.02 0.08 -0.04 2.99 2.99 1z97A1 GLU 173 H -0.03 0.29 0.32 -0.55 8.60 8.63 1z97A1 GLU 173 HA -0.06 0.24 0.81 -0.75 4.29 4.53 1z97A1 GLU 173 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.03 1z97A1 GLU 173 HB3 -0.04 0.01 -0.08 -0.04 1.99 1.84 1z97A1 GLU 173 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 1z97A1 GLU 173 HG3 -0.03 -0.02 -0.09 -0.04 2.34 2.15 1z97A1 ALA 174 H -0.05 0.54 0.36 -0.55 8.40 8.70 1z97A1 ALA 174 HA -0.02 0.13 0.79 -0.75 4.34 4.49 1z97A1 ALA 174 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.33 1z97A1 PRO 175 HA 0.01 0.19 0.60 -0.51 4.44 4.73 1z97A1 PRO 175 HB2 0.01 -0.02 0.12 -0.04 2.28 2.34 1z97A1 PRO 175 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 1z97A1 PRO 175 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 1z97A1 PRO 175 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 1z97A1 PRO 175 HD2 0.00 0.10 0.26 -0.04 3.68 4.00 1z97A1 PRO 175 HD3 -0.01 0.15 0.25 -0.04 3.65 4.00 1z97A1 PHE 176 H 0.06 0.84 0.11 -0.55 8.34 8.79 1z97A1 PHE 176 HA -0.05 0.10 0.65 -0.75 4.62 4.55 1z97A1 PHE 176 HB2 -0.10 0.07 -0.24 -0.04 3.15 2.84 1z97A1 PHE 176 HB3 -0.15 -0.11 -0.19 -0.04 3.06 2.57 1z97A1 PHE 176 HD2 -0.15 -0.00 -0.10 -0.04 7.28 6.98 1z97A1 PHE 176 HE2 -0.31 -0.03 -0.11 -0.04 7.38 6.89 1z97A1 PHE 176 HZ -0.26 -0.09 -0.17 -0.04 7.32 6.76 1z97A1 THR 177 H -0.20 0.11 -0.03 -0.55 8.28 7.61 1z97A1 THR 177 HA -0.14 0.30 0.74 -0.75 4.39 4.53 1z97A1 THR 177 HB -0.06 0.13 0.02 -0.04 4.32 4.38 1z97A1 THR 177 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.03 1z97A1 LYS 178 H -0.04 0.15 0.11 -0.55 8.42 8.08 1z97A1 LYS 178 HA -0.00 -0.11 0.17 -0.75 4.32 3.63 1z97A1 LYS 178 HB2 -0.09 0.19 -0.14 -0.04 1.87 1.80 1z97A1 LYS 178 HB3 -0.03 -0.04 0.12 -0.04 1.79 1.79 1z97A1 LYS 178 HG2 -0.03 0.01 -0.04 -0.04 1.46 1.36 1z97A1 LYS 178 HG3 -0.02 -0.05 -0.02 -0.04 1.46 1.33 1z97A1 LYS 178 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 1z97A1 LYS 178 HD3 -0.06 0.04 -0.24 -0.04 1.68 1.38 1z97A1 LYS 178 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1z97A1 LYS 178 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1z97A1 PHE 179 H 0.13 0.45 0.06 -0.55 8.34 8.43 1z97A1 PHE 179 HA 0.03 0.04 0.48 -0.75 4.62 4.42 1z97A1 PHE 179 HB2 -0.24 0.24 -0.39 -0.04 3.15 2.72 1z97A1 PHE 179 HB3 0.13 -0.02 -0.13 -0.04 3.06 3.00 1z97A1 PHE 179 HD2 0.32 0.03 -0.25 -0.04 7.28 7.33 1z97A1 PHE 179 HE2 0.22 -0.03 -0.14 -0.04 7.38 7.38 1z97A1 PHE 179 HZ 0.20 -0.03 -0.14 -0.04 7.32 7.31 1z97A1 ASP 180 H -0.38 0.22 0.03 -0.55 8.40 7.72 1z97A1 ASP 180 HA 0.12 0.21 0.74 -0.75 4.63 4.95 1z97A1 ASP 180 HB2 -0.03 -0.02 0.01 -0.04 2.71 2.62 1z97A1 ASP 180 HB3 -0.15 0.02 0.15 -0.04 2.70 2.67 1z97A1 PRO 181 HA 0.16 0.11 0.33 -0.51 4.44 4.52 1z97A1 PRO 181 HB2 0.13 0.02 -0.08 -0.04 2.28 2.32 1z97A1 PRO 181 HB3 0.00 0.07 -0.02 -0.04 2.02 2.04 1z97A1 PRO 181 HG2 -0.16 0.07 -0.05 -0.04 2.03 1.85 1z97A1 PRO 181 HG3 0.87 0.09 -0.10 -0.04 2.03 2.85 1z97A1 PRO 181 HD2 0.04 0.02 0.11 -0.04 3.68 3.81 1z97A1 PRO 181 HD3 0.42 0.50 0.16 -0.04 3.65 4.69 1z97A1 SER 182 H -0.07 0.08 -0.35 -0.55 8.46 7.57 1z97A1 SER 182 HA -2.41 0.14 0.37 -0.75 4.49 1.83 1z97A1 SER 182 HB2 -0.52 0.09 0.04 -0.04 3.95 3.52 1z97A1 SER 182 HB3 -0.61 -0.01 0.03 -0.04 3.93 3.30 1z97A1 SER 183 H -0.26 0.36 -0.44 -0.55 8.46 7.58 1z97A1 SER 183 HA -0.12 0.10 0.38 -0.75 4.49 4.10 1z97A1 SER 183 HB2 -0.09 -0.05 0.10 -0.04 3.95 3.86 1z97A1 SER 183 HB3 -0.16 -0.05 0.09 -0.04 3.93 3.76 1z97A1 LEU 184 H -0.16 0.42 -0.56 -0.55 8.37 7.52 1z97A1 LEU 184 HA 0.07 0.03 0.64 -0.75 4.35 4.33 1z97A1 LEU 184 HB2 0.08 0.16 -0.02 -0.04 1.64 1.83 1z97A1 LEU 184 HB3 0.09 -0.06 0.04 -0.04 1.64 1.67 1z97A1 LEU 184 HG 0.08 -0.02 -0.13 -0.04 1.64 1.53 1z97A1 LEU 184 HD13 0.15 0.00 -0.08 -0.04 0.93 0.96 1z97A1 LEU 184 HD23 0.29 0.00 -0.29 -0.04 0.89 0.84 1z97A1 PHE 185 H 0.02 0.35 -0.29 -0.55 8.34 7.86 1z97A1 PHE 185 HA 0.05 0.05 0.43 -0.75 4.62 4.39 1z97A1 PHE 185 HB2 0.03 0.10 0.13 -0.04 3.15 3.37 1z97A1 PHE 185 HB3 0.09 0.13 -0.01 -0.04 3.06 3.23 1z97A1 PHE 185 HD2 0.08 0.00 -0.11 -0.04 7.28 7.21 1z97A1 PHE 185 HE2 0.11 -0.03 -0.12 -0.04 7.38 7.29 1z97A1 PHE 185 HZ 0.19 -0.04 -0.14 -0.04 7.32 7.29 1z97A1 PRO 186 HA 0.06 0.03 0.47 -0.51 4.44 4.49 1z97A1 PRO 186 HB2 0.02 -0.19 0.05 -0.04 2.28 2.12 1z97A1 PRO 186 HB3 0.04 0.12 -0.05 -0.04 2.02 2.08 1z97A1 PRO 186 HG2 0.03 0.18 0.01 -0.04 2.03 2.20 1z97A1 PRO 186 HG3 0.02 0.36 0.09 -0.04 2.03 2.46 1z97A1 PRO 186 HD2 0.06 0.03 0.19 -0.04 3.68 3.92 1z97A1 PRO 186 HD3 0.08 0.14 0.15 -0.04 3.65 3.98 1z97A1 ALA 187 H 0.02 0.06 0.14 -0.55 8.40 8.07 1z97A1 ALA 187 HA 0.00 0.12 0.40 -0.75 4.34 4.10 1z97A1 ALA 187 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1z97A1 SER 188 H -0.03 0.02 -0.04 -0.55 8.46 7.86 1z97A1 SER 188 HA -0.08 0.09 0.63 -0.75 4.49 4.38 1z97A1 SER 188 HB2 -0.09 0.02 0.09 -0.04 3.95 3.93 1z97A1 SER 188 HB3 -0.09 0.01 0.12 -0.04 3.93 3.93 1z97A1 ARG 189 H -0.11 0.10 0.19 -0.55 8.46 8.09 1z97A1 ARG 189 HA 0.05 0.25 0.74 -0.75 4.34 4.63 1z97A1 ARG 189 HB2 -0.26 -0.05 0.07 -0.04 1.90 1.62 1z97A1 ARG 189 HB3 -0.63 0.02 0.14 -0.04 1.80 1.28 1z97A1 ARG 189 HG2 -0.20 0.09 -0.20 -0.04 1.67 1.32 1z97A1 ARG 189 HG3 -0.37 -0.02 0.03 -0.04 1.67 1.27 1z97A1 ARG 189 HD2 -1.42 0.04 0.03 -0.04 3.22 1.84 1z97A1 ARG 189 HD3 -0.60 0.01 -0.02 -0.04 3.22 2.56 1z97A1 ASP 190 H -0.11 -0.07 -0.07 -0.55 8.40 7.60 1z97A1 ASP 190 HA 0.00 0.07 0.37 -0.75 4.63 4.32 1z97A1 ASP 190 HB2 -0.48 -0.07 0.05 -0.04 2.71 2.17 1z97A1 ASP 190 HB3 -0.88 0.02 -0.04 -0.04 2.70 1.77 1z97A1 TYR 191 H -0.14 0.11 0.25 -0.55 8.29 7.95 1z97A1 TYR 191 HA -0.15 0.14 0.97 -0.75 4.56 4.77 1z97A1 TYR 191 HB2 0.05 0.09 -0.09 -0.04 3.06 3.07 1z97A1 TYR 191 HB3 0.18 0.10 -0.32 -0.04 2.98 2.91 1z97A1 TYR 191 HD2 0.22 0.20 -0.22 -0.04 7.15 7.32 1z97A1 TYR 191 HE2 0.15 0.01 -0.12 -0.04 6.85 6.85 1z97A1 TRP 192 H 0.38 0.74 0.35 -0.55 7.97 8.89 1z97A1 TRP 192 HA 0.06 0.28 1.06 -0.75 4.62 5.28 1z97A1 TRP 192 HB2 0.14 -0.04 0.07 -0.04 3.23 3.37 1z97A1 TRP 192 HB3 0.10 0.02 -0.02 -0.04 3.23 3.29 1z97A1 TRP 192 HD1 -0.06 0.10 -0.21 -0.04 7.22 7.01 1z97A1 TRP 192 HE1 -0.03 0.01 -0.14 -0.04 10.20 10.00 1z97A1 TRP 192 HE3 0.18 0.05 -0.24 -0.04 7.59 7.53 1z97A1 TRP 192 HZ2 0.16 -0.04 -0.10 -0.04 7.44 7.42 1z97A1 TRP 192 HZ3 0.27 0.13 -0.16 -0.04 7.13 7.33 1z97A1 TRP 192 HH2 0.10 0.03 -0.05 -0.04 7.19 7.23 1z97A1 THR 193 H 0.33 0.57 0.38 -0.55 8.28 9.01 1z97A1 THR 193 HA 0.32 0.37 1.00 -0.75 4.39 5.33 1z97A1 THR 193 HB 0.44 -0.05 -0.14 -0.04 4.32 4.53 1z97A1 THR 193 HG23 0.20 -0.00 -0.05 -0.04 1.22 1.33 1z97A1 TYR 194 H 0.19 0.47 0.36 -0.55 8.29 8.76 1z97A1 TYR 194 HA 0.11 0.13 0.53 -0.75 4.56 4.57 1z97A1 TYR 194 HB2 0.07 0.08 0.09 -0.04 3.06 3.26 1z97A1 TYR 194 HB3 0.08 -0.03 -0.19 -0.04 2.98 2.79 1z97A1 TYR 194 HD2 0.07 0.06 -0.23 -0.04 7.15 7.01 1z97A1 TYR 194 HE2 -0.26 0.05 -0.23 -0.04 6.85 6.37 1z97A1 GLN 195 H 0.23 0.20 0.19 -0.55 8.47 8.54 1z97A1 GLN 195 HA -0.02 0.25 1.19 -0.75 4.36 5.03 1z97A1 GLN 195 HB2 0.10 -0.05 0.14 -0.04 2.15 2.29 1z97A1 GLN 195 HB3 0.05 0.14 0.02 -0.04 2.02 2.19 1z97A1 GLN 195 HG2 0.02 0.03 -0.09 -0.04 2.40 2.33 1z97A1 GLN 195 HG3 0.07 -0.09 -0.08 -0.04 2.39 2.24 1z97A1 GLN 195 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.90 1z97A1 GLN 195 HE22 0.06 -0.02 -0.02 -0.04 7.69 7.67 1z97A1 GLY 196 H 0.09 0.74 0.28 -0.55 8.43 8.99 1z97A1 GLY 196 HA2 0.22 0.31 0.64 -0.51 4.01 4.67 1z97A1 GLY 196 HA3 0.34 -0.11 0.18 -0.51 4.01 3.91 1z97A1 SER 197 H 0.37 0.10 0.04 -0.55 8.46 8.43 1z97A1 SER 197 HA 0.08 0.02 1.10 -0.75 4.49 4.93 1z97A1 SER 197 HB2 0.05 0.11 -0.39 -0.04 3.95 3.68 1z97A1 SER 197 HB3 0.09 0.04 -0.25 -0.04 3.93 3.78 1z97A1 LEU 198 H 0.02 0.37 0.04 -0.55 8.37 8.26 1z97A1 LEU 198 HA 0.13 0.04 0.52 -0.75 4.35 4.28 1z97A1 LEU 198 HB2 -0.10 -0.02 0.12 -0.04 1.64 1.60 1z97A1 LEU 198 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 1z97A1 LEU 198 HG -0.06 0.07 0.02 -0.04 1.64 1.63 1z97A1 LEU 198 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 1z97A1 LEU 198 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 1z97A1 THR 199 H 0.29 0.09 0.06 -0.55 8.28 8.16 1z97A1 THR 199 HA 0.17 0.36 0.47 -0.75 4.39 4.64 1z97A1 THR 199 HB 0.17 0.05 0.10 -0.04 4.32 4.60 1z97A1 THR 199 HG23 0.27 -0.02 -0.31 -0.04 1.22 1.12 1z97A1 THR 200 H -0.10 0.01 -0.58 -0.55 8.28 7.07 1z97A1 THR 200 HA -0.98 0.23 0.70 -0.75 4.39 3.59 1z97A1 THR 200 HB -0.11 -0.14 -0.08 -0.04 4.32 3.94 1z97A1 THR 200 HG23 -1.01 0.08 -0.13 -0.04 1.22 0.12 1z97A1 PRO 201 HA -1.16 -0.01 0.33 -0.51 4.44 3.09 1z97A1 PRO 201 HB2 -2.68 0.03 -0.04 -0.04 2.28 -0.45 1z97A1 PRO 201 HB3 -3.42 0.05 -0.00 -0.04 2.02 -1.39 1z97A1 PRO 201 HG2 -2.79 0.08 0.02 -0.04 2.03 -0.70 1z97A1 PRO 201 HG3 -2.35 0.05 -0.01 -0.04 2.03 -0.32 1z97A1 PRO 201 HD2 -3.80 0.11 0.12 -0.04 3.68 0.07 1z97A1 PRO 201 HD3 -3.79 0.21 0.09 -0.04 3.65 0.12 1z97A1 PRO 202 HA -0.73 0.08 0.28 -0.51 4.44 3.56 1z97A1 PRO 202 HB2 -0.09 -0.01 0.02 -0.04 2.28 2.15 1z97A1 PRO 202 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 1z97A1 PRO 202 HG2 -0.06 0.02 0.06 -0.04 2.03 2.01 1z97A1 PRO 202 HG3 -0.08 0.06 -0.01 -0.04 2.03 1.96 1z97A1 PRO 202 HD2 -0.19 0.00 0.16 -0.04 3.68 3.61 1z97A1 PRO 202 HD3 -0.22 0.22 0.51 -0.04 3.65 4.12 1z97A1 CYS 203 H -0.41 0.48 0.13 -0.55 8.50 8.15 1z97A1 CYS 203 HA -0.15 0.18 0.28 -0.75 4.58 4.13 1z97A1 CYS 203 HB2 -0.08 -0.00 -0.30 -0.04 2.97 2.55 1z97A1 CYS 203 HB3 -0.03 0.05 -0.03 -0.04 2.97 2.92 1z97A1 GLU 204 H -0.11 0.02 -0.23 -0.55 8.60 7.74 1z97A1 GLU 204 HA -0.04 0.06 0.39 -0.75 4.29 3.95 1z97A1 GLU 204 HB2 -0.09 -0.10 0.07 -0.04 2.09 1.93 1z97A1 GLU 204 HB3 -0.07 0.19 -0.06 -0.04 1.99 2.02 1z97A1 GLU 204 HG2 -0.07 0.15 0.00 -0.04 2.34 2.38 1z97A1 GLU 204 HG3 -0.05 -0.01 -0.03 -0.04 2.34 2.20 1z97A1 GLU 205 H -0.01 0.13 0.10 -0.55 8.60 8.27 1z97A1 GLU 205 HA 0.04 0.15 0.64 -0.75 4.29 4.36 1z97A1 GLU 205 HB2 0.01 -0.07 0.21 -0.04 2.09 2.20 1z97A1 GLU 205 HB3 0.05 0.11 0.03 -0.04 1.99 2.14 1z97A1 GLU 205 HG2 0.05 0.13 -0.23 -0.04 2.34 2.26 1z97A1 GLU 205 HG3 0.02 -0.02 0.06 -0.04 2.34 2.37 1z97A1 CYS 206 H -0.03 0.19 0.07 -0.55 8.50 8.18 1z97A1 CYS 206 HA -0.04 0.19 0.88 -0.75 4.58 4.85 1z97A1 CYS 206 HB2 -0.09 -0.05 0.18 -0.04 2.97 2.97 1z97A1 CYS 206 HB3 -0.09 0.10 -0.26 -0.04 2.97 2.69 1z97A1 ILE 207 H -0.04 0.50 0.10 -0.55 8.25 8.25 1z97A1 ILE 207 HA -0.17 0.44 1.21 -0.75 4.18 4.90 1z97A1 ILE 207 HB -0.31 -0.02 -0.28 -0.04 1.89 1.24 1z97A1 ILE 207 HG12 -0.24 0.02 -0.35 -0.04 1.49 0.88 1z97A1 ILE 207 HG13 -0.14 -0.12 -0.43 -0.04 1.21 0.48 1z97A1 ILE 207 HG23 -1.16 -0.03 -0.51 -0.04 0.93 -0.81 1z97A1 ILE 207 HD13 -0.21 0.02 -0.50 -0.04 0.88 0.15 1z97A1 VAL 208 H -0.21 0.74 0.35 -0.55 8.24 8.57 1z97A1 VAL 208 HA -0.11 0.13 0.84 -0.75 4.13 4.24 1z97A1 VAL 208 HB -0.19 -0.03 0.18 -0.04 2.12 2.04 1z97A1 VAL 208 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.63 1z97A1 VAL 208 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 1z97A1 TRP 209 H -0.06 0.73 0.39 -0.55 7.97 8.48 1z97A1 TRP 209 HA -0.21 0.08 0.55 -0.75 4.62 4.29 1z97A1 TRP 209 HB2 -0.67 0.03 0.11 -0.04 3.23 2.65 1z97A1 TRP 209 HB3 -0.18 -0.06 -0.09 -0.04 3.23 2.86 1z97A1 TRP 209 HD1 -0.77 0.07 -0.17 -0.04 7.22 6.31 1z97A1 TRP 209 HE1 -0.07 0.05 -0.11 -0.04 10.20 10.02 1z97A1 TRP 209 HE3 -0.17 -0.00 -0.13 -0.04 7.59 7.25 1z97A1 TRP 209 HZ2 0.02 0.17 -0.06 -0.04 7.44 7.53 1z97A1 TRP 209 HZ3 -0.43 -0.04 -0.17 -0.04 7.13 6.45 1z97A1 TRP 209 HH2 -0.45 -0.03 -0.12 -0.04 7.19 6.55 1z97A1 LEU 210 H -0.01 0.52 0.28 -0.55 8.37 8.61 1z97A1 LEU 210 HA 0.06 0.30 0.96 -0.75 4.35 4.91 1z97A1 LEU 210 HB2 -0.49 -0.06 0.23 -0.04 1.64 1.28 1z97A1 LEU 210 HB3 -0.65 -0.02 0.04 -0.04 1.64 0.97 1z97A1 LEU 210 HG -0.38 0.07 -0.20 -0.04 1.64 1.08 1z97A1 LEU 210 HD13 -0.77 -0.02 -0.12 -0.04 0.93 -0.02 1z97A1 LEU 210 HD23 -0.21 0.08 -0.23 -0.04 0.89 0.50 1z97A1 LEU 211 H 0.27 0.62 0.19 -0.55 8.37 8.90 1z97A1 LEU 211 HA -0.00 0.16 0.95 -0.75 4.35 4.70 1z97A1 LEU 211 HB2 0.44 -0.07 0.08 -0.04 1.64 2.04 1z97A1 LEU 211 HB3 0.12 0.06 -0.04 -0.04 1.64 1.74 1z97A1 LEU 211 HG 0.10 -0.02 -0.15 -0.04 1.64 1.53 1z97A1 LEU 211 HD13 -0.41 -0.01 -0.12 -0.04 0.93 0.35 1z97A1 LEU 211 HD23 -0.28 -0.00 -0.08 -0.04 0.89 0.48 1z97A1 LEU 212 H -0.06 0.53 0.33 -0.55 8.37 8.62 1z97A1 LEU 212 HA 0.06 0.19 0.69 -0.75 4.35 4.54 1z97A1 LEU 212 HB2 -0.03 -0.03 0.15 -0.04 1.64 1.69 1z97A1 LEU 212 HB3 0.01 0.02 0.07 -0.04 1.64 1.69 1z97A1 LEU 212 HG -0.16 0.07 0.04 -0.04 1.64 1.54 1z97A1 LEU 212 HD13 -0.10 0.01 0.01 -0.04 0.93 0.81 1z97A1 LEU 212 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.73 1z97A1 LYS 213 H -0.24 0.56 0.19 -0.55 8.42 8.37 1z97A1 LYS 213 HA -0.18 0.05 0.36 -0.75 4.32 3.79 1z97A1 LYS 213 HB2 -1.22 -0.02 -0.09 -0.04 1.87 0.50 1z97A1 LYS 213 HB3 -0.60 -0.04 0.01 -0.04 1.79 1.13 1z97A1 LYS 213 HG2 -0.22 0.03 -0.28 -0.04 1.46 0.95 1z97A1 LYS 213 HG3 -0.35 -0.01 -0.06 -0.04 1.46 1.01 1z97A1 LYS 213 HD2 -0.40 -0.02 -0.08 -0.04 1.69 1.14 1z97A1 LYS 213 HD3 -1.76 -0.02 -0.11 -0.04 1.68 -0.25 1z97A1 LYS 213 HE2 -0.69 0.00 -0.06 -0.04 2.99 2.20 1z97A1 LYS 213 HE3 -0.34 0.02 -0.10 -0.04 2.99 2.53 1z97A1 GLU 214 H -0.10 0.12 -0.09 -0.55 8.60 7.97 1z97A1 GLU 214 HA 0.00 0.13 0.62 -0.75 4.29 4.29 1z97A1 GLU 214 HB2 -0.08 -0.12 0.08 -0.04 2.09 1.93 1z97A1 GLU 214 HB3 -0.03 0.09 0.13 -0.04 1.99 2.15 1z97A1 GLU 214 HG2 0.01 0.24 -0.10 -0.04 2.34 2.45 1z97A1 GLU 214 HG3 -0.00 0.01 0.05 -0.04 2.34 2.35 1z97A1 PRO 215 HA 0.02 0.10 0.57 -0.51 4.44 4.62 1z97A1 PRO 215 HB2 0.03 0.02 -0.11 -0.04 2.28 2.17 1z97A1 PRO 215 HB3 -0.24 -0.02 -0.01 -0.04 2.02 1.71 1z97A1 PRO 215 HG2 0.09 -0.03 -0.02 -0.04 2.03 2.03 1z97A1 PRO 215 HG3 0.20 0.02 0.01 -0.04 2.03 2.22 1z97A1 PRO 215 HD2 0.06 -0.02 0.25 -0.04 3.68 3.92 1z97A1 PRO 215 HD3 0.08 0.36 0.26 -0.04 3.65 4.31 1z97A1 MET 216 H 0.01 0.82 0.37 -0.55 8.47 9.12 1z97A1 MET 216 HA 0.02 0.08 0.74 -0.75 4.52 4.61 1z97A1 MET 216 HB2 0.01 0.14 0.10 -0.04 2.15 2.35 1z97A1 MET 216 HB3 -0.04 0.08 0.14 -0.04 2.03 2.17 1z97A1 MET 216 HG2 -0.13 -0.07 -0.34 -0.04 2.63 2.05 1z97A1 MET 216 HG3 -0.03 -0.03 0.04 -0.04 2.56 2.50 1z97A1 MET 216 HE3 -0.16 -0.01 -0.14 -0.04 2.10 1.76 1z97A1 THR 217 H 0.03 0.12 0.15 -0.55 8.28 8.03 1z97A1 THR 217 HA 0.03 0.36 1.04 -0.75 4.39 5.07 1z97A1 THR 217 HB 0.04 -0.06 -0.08 -0.04 4.32 4.19 1z97A1 THR 217 HG23 0.05 0.01 -0.15 -0.04 1.22 1.09 1z97A1 VAL 218 H 0.01 0.62 0.29 -0.55 8.24 8.62 1z97A1 VAL 218 HA 0.05 -0.02 0.66 -0.75 4.13 4.07 1z97A1 VAL 218 HB -0.18 0.08 -0.26 -0.04 2.12 1.72 1z97A1 VAL 218 HG13 -0.02 0.03 -0.29 -0.04 0.97 0.65 1z97A1 VAL 218 HG23 0.12 0.02 -0.03 -0.04 0.95 1.01 1z97A1 SER 219 H 0.08 -0.02 0.12 -0.55 8.46 8.09 1z97A1 SER 219 HA 0.03 0.38 0.74 -0.75 4.49 4.88 1z97A1 SER 219 HB2 0.04 0.02 0.19 -0.04 3.95 4.16 1z97A1 SER 219 HB3 0.07 0.03 0.07 -0.04 3.93 4.06 1z97A1 SER 220 H 0.02 0.24 0.20 -0.55 8.46 8.37 1z97A1 SER 220 HA 0.02 0.13 0.40 -0.75 4.49 4.28 1z97A1 SER 220 HB2 0.01 -0.01 0.11 -0.04 3.95 4.03 1z97A1 SER 220 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 1z97A1 ASP 221 H 0.03 0.03 -0.23 -0.55 8.40 7.68 1z97A1 ASP 221 HA 0.01 0.16 0.40 -0.75 4.63 4.45 1z97A1 ASP 221 HB2 0.03 -0.10 0.09 -0.04 2.71 2.70 1z97A1 ASP 221 HB3 0.03 0.08 -0.09 -0.04 2.70 2.68 1z97A1 GLN 222 H 0.06 0.01 -0.18 -0.55 8.47 7.81 1z97A1 GLN 222 HA 0.05 0.11 0.38 -0.75 4.36 4.14 1z97A1 GLN 222 HB2 0.15 0.06 0.09 -0.04 2.15 2.42 1z97A1 GLN 222 HB3 0.29 0.07 -0.01 -0.04 2.02 2.33 1z97A1 GLN 222 HG2 0.10 0.11 0.02 -0.04 2.40 2.59 1z97A1 GLN 222 HG3 0.10 -0.11 0.08 -0.04 2.39 2.42 1z97A1 GLN 222 HE21 0.22 0.53 0.18 -0.04 6.97 7.86 1z97A1 GLN 222 HE22 0.14 0.03 0.02 -0.04 7.69 7.84 1z97A1 MET 223 H 0.04 0.33 -0.35 -0.55 8.47 7.95 1z97A1 MET 223 HA -0.00 0.06 0.38 -0.75 4.52 4.19 1z97A1 MET 223 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 1z97A1 MET 223 HB3 -0.01 0.05 -0.08 -0.04 2.03 1.95 1z97A1 MET 223 HG2 0.03 -0.01 -0.17 -0.04 2.63 2.44 1z97A1 MET 223 HG3 0.02 -0.02 -0.11 -0.04 2.56 2.41 1z97A1 MET 223 HE3 0.05 0.02 -0.04 -0.04 2.10 2.10 1z97A1 ALA 224 H -0.01 0.37 -0.29 -0.55 8.40 7.92 1z97A1 ALA 224 HA -0.03 0.05 0.38 -0.75 4.34 3.98 1z97A1 ALA 224 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1z97A1 LYS 225 H -0.04 0.24 -0.43 -0.55 8.42 7.63 1z97A1 LYS 225 HA -0.08 0.06 0.39 -0.75 4.32 3.93 1z97A1 LYS 225 HB2 -0.05 -0.06 0.07 -0.04 1.87 1.79 1z97A1 LYS 225 HB3 -0.08 0.12 0.09 -0.04 1.79 1.88 1z97A1 LYS 225 HG2 -0.11 -0.04 -0.05 -0.04 1.46 1.22 1z97A1 LYS 225 HG3 -0.15 0.03 -0.11 -0.04 1.46 1.20 1z97A1 LYS 225 HD2 -0.07 0.03 0.03 -0.04 1.69 1.64 1z97A1 LYS 225 HD3 -0.06 -0.06 -0.04 -0.04 1.68 1.48 1z97A1 LYS 225 HE2 -0.10 0.02 -0.07 -0.04 2.99 2.80 1z97A1 LYS 225 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.83 1z97A1 LEU 226 H -0.18 0.27 -0.20 -0.55 8.37 7.72 1z97A1 LEU 226 HA -0.42 0.02 0.40 -0.75 4.35 3.60 1z97A1 LEU 226 HB2 -0.46 0.14 0.16 -0.04 1.64 1.44 1z97A1 LEU 226 HB3 -1.56 0.02 -0.07 -0.04 1.64 -0.02 1z97A1 LEU 226 HG -0.04 -0.02 -0.01 -0.04 1.64 1.52 1z97A1 LEU 226 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1z97A1 LEU 226 HD23 -0.32 -0.00 -0.03 -0.04 0.89 0.50 1z97A1 ARG 227 H -0.26 0.33 -0.27 -0.55 8.46 7.71 1z97A1 ARG 227 HA 0.02 0.20 0.45 -0.75 4.34 4.26 1z97A1 ARG 227 HB2 -0.01 0.05 0.04 -0.04 1.90 1.93 1z97A1 ARG 227 HB3 0.10 -0.05 0.10 -0.04 1.80 1.90 1z97A1 ARG 227 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.57 1z97A1 ARG 227 HG3 -0.11 0.19 0.03 -0.04 1.67 1.74 1z97A1 ARG 227 HD2 0.06 -0.06 -0.04 -0.04 3.22 3.14 1z97A1 ARG 227 HD3 0.17 -0.04 0.05 -0.04 3.22 3.36 1z97A1 SER 228 H -0.11 0.34 -0.76 -0.55 8.46 7.40 1z97A1 SER 228 HA 0.01 0.06 0.59 -0.75 4.49 4.39 1z97A1 SER 228 HB2 -0.02 -0.11 0.10 -0.04 3.95 3.87 1z97A1 SER 228 HB3 -0.04 -0.00 0.07 -0.04 3.93 3.91 1z97A1 LEU 229 H -0.00 0.30 -0.25 -0.55 8.37 7.87 1z97A1 LEU 229 HA 0.01 0.08 0.57 -0.75 4.35 4.25 1z97A1 LEU 229 HB2 0.17 0.06 0.07 -0.04 1.64 1.91 1z97A1 LEU 229 HB3 0.10 0.06 0.00 -0.04 1.64 1.76 1z97A1 LEU 229 HG -0.08 -0.01 0.02 -0.04 1.64 1.53 1z97A1 LEU 229 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 1z97A1 LEU 229 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.79 1z97A1 LEU 230 H 0.03 0.86 0.41 -0.55 8.37 9.13 1z97A1 LEU 230 HA 0.06 0.14 0.95 -0.75 4.35 4.74 1z97A1 LEU 230 HB2 0.02 0.11 0.19 -0.04 1.64 1.92 1z97A1 LEU 230 HB3 0.03 -0.22 0.10 -0.04 1.64 1.51 1z97A1 LEU 230 HG 0.02 0.11 -0.10 -0.04 1.64 1.63 1z97A1 LEU 230 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 1z97A1 LEU 230 HD23 0.03 -0.04 -0.25 -0.04 0.89 0.59 1z97A1 SER 231 H 0.05 0.76 0.29 -0.55 8.46 9.02 1z97A1 SER 231 HA 0.03 0.02 0.76 -0.75 4.49 4.55 1z97A1 SER 231 HB2 0.03 0.09 0.22 -0.04 3.95 4.24 1z97A1 SER 231 HB3 0.06 -0.01 0.01 -0.04 3.93 3.95 1z97A1 SER 232 H 0.03 0.04 0.03 -0.55 8.46 8.01 1z97A1 SER 232 HA 0.01 0.12 0.73 -0.75 4.49 4.59 1z97A1 SER 232 HB2 0.01 0.06 -0.12 -0.04 3.95 3.86 1z97A1 SER 232 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 1z97A1 ALA 233 H -0.00 0.05 0.12 -0.55 8.40 8.02 1z97A1 ALA 233 HA -0.01 0.23 0.51 -0.75 4.34 4.32 1z97A1 ALA 233 HB3 -0.01 -0.04 0.13 -0.04 1.41 1.46 1z97A1 GLU 234 H -0.01 0.18 0.14 -0.55 8.60 8.36 1z97A1 GLU 234 HA -0.00 0.11 0.32 -0.75 4.29 3.97 1z97A1 GLU 234 HB2 -0.01 0.02 0.12 -0.04 2.09 2.17 1z97A1 GLU 234 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 1z97A1 GLU 234 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.25 1z97A1 GLU 234 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 1z97A1 ASN 235 H -0.01 -0.11 -0.32 -0.55 8.53 7.55 1z97A1 ASN 235 HA -0.00 0.13 0.61 -0.75 4.76 4.75 1z97A1 ASN 235 HB2 -0.00 0.02 -0.04 -0.04 2.88 2.82 1z97A1 ASN 235 HB3 -0.00 0.00 0.03 -0.04 2.79 2.78 1z97A1 ASN 235 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 1z97A1 ASN 235 HD22 -0.01 0.04 0.02 -0.04 7.74 7.76 1z97A1 GLU 236 H -0.00 -0.13 -0.04 -0.55 8.60 7.88 1z97A1 GLU 236 HA 0.00 -0.00 0.29 -0.75 4.29 3.82 1z97A1 GLU 236 HB2 0.00 -0.00 -0.03 -0.04 2.09 2.02 1z97A1 GLU 236 HB3 0.00 0.07 0.11 -0.04 1.99 2.13 1z97A1 GLU 236 HG2 -0.00 0.03 0.08 -0.04 2.34 2.41 1z97A1 GLU 236 HG3 -0.00 -0.15 0.12 -0.04 2.34 2.27 1z97A1 PRO 237 HA 0.01 0.14 0.50 -0.51 4.44 4.58 1z97A1 PRO 237 HB2 0.01 0.00 0.02 -0.04 2.28 2.27 1z97A1 PRO 237 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1z97A1 PRO 237 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 1z97A1 PRO 237 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 1z97A1 PRO 237 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 1z97A1 PRO 237 HD3 0.00 0.04 0.18 -0.04 3.65 3.83 1z97A1 PRO 238 HA 0.02 -0.01 0.35 -0.51 4.44 4.29 1z97A1 PRO 238 HB2 0.02 -0.03 0.09 -0.04 2.28 2.31 1z97A1 PRO 238 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 1z97A1 PRO 238 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 1z97A1 PRO 238 HG3 0.01 0.11 0.07 -0.04 2.03 2.18 1z97A1 PRO 238 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 1z97A1 PRO 238 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 1z97A1 VAL 239 H 0.03 0.10 0.12 -0.55 8.24 7.94 1z97A1 VAL 239 HA 0.04 0.19 0.84 -0.75 4.13 4.45 1z97A1 VAL 239 HB 0.04 -0.16 0.14 -0.04 2.12 2.10 1z97A1 VAL 239 HG13 0.05 0.03 -0.06 -0.04 0.97 0.95 1z97A1 VAL 239 HG23 0.03 0.09 -0.15 -0.04 0.95 0.88 1z97A1 PRO 240 HA 0.08 0.24 0.51 -0.51 4.44 4.77 1z97A1 PRO 240 HB2 0.11 0.08 -0.05 -0.04 2.28 2.38 1z97A1 PRO 240 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 1z97A1 PRO 240 HG2 0.08 -0.01 0.08 -0.04 2.03 2.13 1z97A1 PRO 240 HG3 0.07 0.00 0.05 -0.04 2.03 2.11 1z97A1 PRO 240 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 1z97A1 PRO 240 HD3 0.05 0.13 0.03 -0.04 3.65 3.82 1z97A1 LEU 241 H 0.16 0.83 0.19 -0.55 8.37 9.00 1z97A1 LEU 241 HA 0.11 0.10 0.75 -0.75 4.35 4.57 1z97A1 LEU 241 HB2 0.13 -0.05 -0.33 -0.04 1.64 1.35 1z97A1 LEU 241 HB3 0.28 0.07 -0.14 -0.04 1.64 1.81 1z97A1 LEU 241 HG 0.32 -0.05 -0.29 -0.04 1.64 1.59 1z97A1 LEU 241 HD13 -0.06 0.07 -0.21 -0.04 0.93 0.69 1z97A1 LEU 241 HD23 0.15 -0.02 -0.49 -0.04 0.89 0.48 1z97A1 VAL 242 H 0.12 0.37 0.07 -0.55 8.24 8.25 1z97A1 VAL 242 HA 0.47 0.15 0.58 -0.75 4.13 4.57 1z97A1 VAL 242 HB 0.28 -0.10 -0.18 -0.04 2.12 2.08 1z97A1 VAL 242 HG13 0.30 0.01 -0.22 -0.04 0.97 1.02 1z97A1 VAL 242 HG23 0.15 0.01 -0.15 -0.04 0.95 0.91 1z97A1 SER 243 H 0.10 0.22 -0.01 -0.55 8.46 8.23 1z97A1 SER 243 HA 0.42 0.03 0.52 -0.75 4.49 4.70 1z97A1 SER 243 HB2 0.04 0.32 0.20 -0.04 3.95 4.47 1z97A1 SER 243 HB3 -0.02 0.01 0.28 -0.04 3.93 4.16 1z97A1 ASN 244 H -0.47 0.19 0.03 -0.55 8.53 7.74 1z97A1 ASN 244 HA -1.63 0.21 0.82 -0.75 4.76 3.40 1z97A1 ASN 244 HB2 -0.83 0.11 0.25 -0.04 2.88 2.38 1z97A1 ASN 244 HB3 -0.68 0.00 -0.04 -0.04 2.79 2.03 1z97A1 ASN 244 HD21 -1.46 -0.08 0.10 -0.04 7.03 5.55 1z97A1 ASN 244 HD22 -0.55 0.44 0.31 -0.04 7.74 7.90 1z97A1 TRP 245 H -0.45 0.23 -0.46 -0.55 7.97 6.75 1z97A1 TRP 245 HA -0.12 0.15 0.88 -0.75 4.62 4.78 1z97A1 TRP 245 HB2 -0.01 0.07 -0.24 -0.04 3.23 3.01 1z97A1 TRP 245 HB3 -0.01 0.05 -0.24 -0.04 3.23 2.98 1z97A1 TRP 245 HD1 -0.05 0.06 -0.13 -0.04 7.22 7.06 1z97A1 TRP 245 HE1 0.18 -0.12 0.01 -0.04 10.20 10.23 1z97A1 TRP 245 HE3 -0.00 0.22 -0.65 -0.04 7.59 7.12 1z97A1 TRP 245 HZ2 0.01 -0.06 -0.04 -0.04 7.44 7.31 1z97A1 TRP 245 HZ3 -0.02 -0.01 -0.15 -0.04 7.13 6.91 1z97A1 TRP 245 HH2 -0.03 -0.03 -0.06 -0.04 7.19 7.03 1z97A1 ARG 246 H 0.20 0.10 0.12 -0.55 8.46 8.33 1z97A1 ARG 246 HA -0.17 0.14 0.85 -0.75 4.34 4.40 1z97A1 ARG 246 HB2 0.28 0.08 0.12 -0.04 1.90 2.34 1z97A1 ARG 246 HB3 0.14 -0.07 0.18 -0.04 1.80 2.01 1z97A1 ARG 246 HG2 -0.01 0.20 -0.07 -0.04 1.67 1.75 1z97A1 ARG 246 HG3 -0.16 -0.13 0.08 -0.04 1.67 1.42 1z97A1 ARG 246 HD2 0.41 0.11 0.06 -0.04 3.22 3.76 1z97A1 ARG 246 HD3 0.14 0.17 0.14 -0.04 3.22 3.62 1z97A1 PRO 247 HA 0.42 0.03 0.35 -0.51 4.44 4.73 1z97A1 PRO 247 HB2 -0.02 0.10 -0.07 -0.04 2.28 2.26 1z97A1 PRO 247 HB3 0.09 -0.04 0.07 -0.04 2.02 2.10 1z97A1 PRO 247 HG2 -0.21 -0.02 0.04 -0.04 2.03 1.80 1z97A1 PRO 247 HG3 -0.33 0.00 0.05 -0.04 2.03 1.71 1z97A1 PRO 247 HD2 -0.21 0.11 0.15 -0.04 3.68 3.69 1z97A1 PRO 247 HD3 -0.40 0.17 0.30 -0.04 3.65 3.67 1z97A1 PRO 248 HA -0.04 0.12 0.13 -0.51 4.44 4.13 1z97A1 PRO 248 HB2 -0.01 -0.04 -0.08 -0.04 2.28 2.11 1z97A1 PRO 248 HB3 -0.05 -0.12 -0.13 -0.04 2.02 1.67 1z97A1 PRO 248 HG2 0.00 -0.07 -0.03 -0.04 2.03 1.89 1z97A1 PRO 248 HG3 -0.00 0.16 -0.06 -0.04 2.03 2.09 1z97A1 PRO 248 HD2 0.08 0.04 0.12 -0.04 3.68 3.87 1z97A1 PRO 248 HD3 0.20 0.10 0.15 -0.04 3.65 4.06 1z97A1 GLN 249 H -0.04 0.60 0.22 -0.55 8.47 8.70 1z97A1 GLN 249 HA -0.01 0.14 0.76 -0.75 4.36 4.50 1z97A1 GLN 249 HB2 0.01 0.11 -0.26 -0.04 2.15 1.96 1z97A1 GLN 249 HB3 0.01 0.00 -0.06 -0.04 2.02 1.94 1z97A1 GLN 249 HG2 0.01 0.11 -0.40 -0.04 2.40 2.08 1z97A1 GLN 249 HG3 0.05 -0.07 -0.30 -0.04 2.39 2.02 1z97A1 GLN 249 HE21 -0.03 -0.14 -0.18 -0.04 6.97 6.57 1z97A1 GLN 249 HE22 0.00 0.42 -0.34 -0.04 7.69 7.73 1z97A1 PRO 250 HA -0.02 -0.07 0.50 -0.51 4.44 4.34 1z97A1 PRO 250 HB2 -0.01 -0.06 0.04 -0.04 2.28 2.22 1z97A1 PRO 250 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.07 1z97A1 PRO 250 HG2 0.00 0.10 0.10 -0.04 2.03 2.19 1z97A1 PRO 250 HG3 -0.01 0.03 0.08 -0.04 2.03 2.10 1z97A1 PRO 250 HD2 -0.00 0.17 0.16 -0.04 3.68 3.97 1z97A1 PRO 250 HD3 -0.01 0.10 0.15 -0.04 3.65 3.84 1z97A1 ILE 251 H -0.03 0.04 0.25 -0.55 8.25 7.96 1z97A1 ILE 251 HA -0.03 0.17 0.48 -0.75 4.18 4.05 1z97A1 ILE 251 HB -0.03 -0.03 0.16 -0.04 1.89 1.95 1z97A1 ILE 251 HG12 -0.13 0.02 0.08 -0.04 1.49 1.42 1z97A1 ILE 251 HG13 -0.06 -0.05 0.19 -0.04 1.21 1.26 1z97A1 ILE 251 HG23 -0.07 -0.02 0.02 -0.04 0.93 0.82 1z97A1 ILE 251 HD13 -0.08 0.03 0.12 -0.04 0.88 0.90 1z97A1 ASN 252 H -0.01 -0.07 -0.08 -0.55 8.53 7.82 1z97A1 ASN 252 HA -0.00 -0.02 0.34 -0.75 4.76 4.32 1z97A1 ASN 252 HB2 0.02 0.35 0.00 -0.04 2.88 3.21 1z97A1 ASN 252 HB3 0.01 -0.23 0.26 -0.04 2.79 2.80 1z97A1 ASN 252 HD21 0.01 -0.01 0.06 -0.04 7.03 7.06 1z97A1 ASN 252 HD22 0.03 0.57 0.15 -0.04 7.74 8.45 1z97A1 ASN 253 H 0.01 0.12 0.16 -0.55 8.53 8.28 1z97A1 ASN 253 HA 0.00 0.13 0.50 -0.75 4.76 4.64 1z97A1 ASN 253 HB2 0.02 0.01 0.14 -0.04 2.88 3.01 1z97A1 ASN 253 HB3 0.01 -0.01 0.22 -0.04 2.79 2.97 1z97A1 ASN 253 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 1z97A1 ASN 253 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 1z97A1 ARG 254 H 0.01 0.50 -0.46 -0.55 8.46 7.97 1z97A1 ARG 254 HA 0.04 0.06 0.82 -0.75 4.34 4.51 1z97A1 ARG 254 HB2 0.03 0.14 0.14 -0.04 1.90 2.17 1z97A1 ARG 254 HB3 0.09 -0.06 -0.00 -0.04 1.80 1.78 1z97A1 ARG 254 HG2 0.09 -0.09 0.06 -0.04 1.67 1.69 1z97A1 ARG 254 HG3 0.06 -0.03 0.02 -0.04 1.67 1.68 1z97A1 ARG 254 HD2 0.24 0.11 0.13 -0.04 3.22 3.66 1z97A1 ARG 254 HD3 0.13 -0.07 0.10 -0.04 3.22 3.33 1z97A1 VAL 255 H 0.05 0.16 0.23 -0.55 8.24 8.13 1z97A1 VAL 255 HA -0.00 0.17 0.97 -0.75 4.13 4.51 1z97A1 VAL 255 HB 0.03 -0.05 0.12 -0.04 2.12 2.18 1z97A1 VAL 255 HG13 0.01 0.04 -0.00 -0.04 0.97 0.97 1z97A1 VAL 255 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1z97A1 VAL 256 H -0.02 0.16 0.18 -0.55 8.24 8.01 1z97A1 VAL 256 HA 0.10 0.23 0.84 -0.75 4.13 4.55 1z97A1 VAL 256 HB -0.08 -0.07 0.07 -0.04 2.12 1.99 1z97A1 VAL 256 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.80 1z97A1 VAL 256 HG23 -0.23 0.01 -0.10 -0.04 0.95 0.59 1z97A1 ARG 257 H 0.16 0.59 0.41 -0.55 8.46 9.06 1z97A1 ARG 257 HA 0.06 0.32 1.11 -0.75 4.34 5.08 1z97A1 ARG 257 HB2 0.09 -0.01 0.12 -0.04 1.90 2.05 1z97A1 ARG 257 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 1z97A1 ARG 257 HG2 0.03 0.04 -0.11 -0.04 1.67 1.58 1z97A1 ARG 257 HG3 0.07 0.03 -0.24 -0.04 1.67 1.49 1z97A1 ARG 257 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.11 1z97A1 ARG 257 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1z97A1 ALA 258 H -0.01 0.57 0.30 -0.55 8.40 8.71 1z97A1 ALA 258 HA -0.13 0.25 1.11 -0.75 4.34 4.82 1z97A1 ALA 258 HB3 -0.54 -0.03 -0.03 -0.04 1.41 0.77 1z97A1 SER 259 H -0.36 0.45 0.34 -0.55 8.46 8.34 1z97A1 SER 259 HA -0.13 0.23 0.72 -0.75 4.49 4.55 1z97A1 SER 259 HB2 -0.22 0.14 0.06 -0.04 3.95 3.89 1z97A1 SER 259 HB3 -1.18 0.05 0.06 -0.04 3.93 2.82 1z97A1 PHE 260 H -0.44 0.05 -0.08 -0.55 8.34 7.31 1z97A1 PHE 260 HA -0.11 0.25 0.86 -0.75 4.62 4.86 1z97A1 PHE 260 HB2 -0.14 -0.11 0.07 -0.04 3.15 2.92 1z97A1 PHE 260 HB3 -0.15 0.01 -0.02 -0.04 3.06 2.85 1z97A1 PHE 260 HD2 -0.22 -0.11 -0.13 -0.04 7.28 6.78 1z97A1 PHE 260 HE2 -0.66 0.03 -0.23 -0.04 7.38 6.48 1z97A1 PHE 260 HZ -0.72 0.03 -0.14 -0.04 7.32 6.45 1z97A1 LYS 261 H -0.09 0.05 0.09 -0.55 8.42 7.92 1z97A1 LYS 261 HA -0.64 0.17 0.30 -0.75 4.32 3.40 1z97A1 LYS 261 HB2 -0.39 -0.13 0.12 -0.04 1.87 1.42 1z97A1 LYS 261 HB3 -0.47 0.04 -0.12 -0.04 1.79 1.20 1z97A1 LYS 261 HG2 -0.65 0.07 -0.10 -0.04 1.46 0.74 1z97A1 LYS 261 HG3 -0.27 -0.02 0.01 -0.04 1.46 1.15 1z97A1 LYS 261 HD2 0.05 -0.04 -0.00 -0.04 1.69 1.65 1z97A1 LYS 261 HD3 0.07 0.01 -0.04 -0.04 1.68 1.67 1z97A1 LYS 261 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1z97A1 LYS 261 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1z97A1 HIS 262 H -0.16 0.01 0.05 -0.55 8.41 7.77 1z97A1 HIS 262 HA -0.07 -0.07 0.38 -0.75 4.63 4.11 1z97A1 HIS 262 HB2 0.29 -0.07 -0.31 -0.04 3.26 3.13 1z97A1 HIS 262 HB3 0.02 0.40 0.13 -0.04 3.20 3.71 1z97A1 HIS 262 HD2 0.42 -0.02 0.00 -0.04 6.97 7.33 1z97A1 HIS 262 HE1 0.22 0.00 -0.06 -0.04 7.75 7.87 1z97A1 HIS 263 H -0.46 0.08 0.08 -0.55 8.41 7.57 1z97A1 HIS 263 HA -0.09 0.19 0.42 -0.75 4.63 4.40 1z97A1 HIS 263 HB2 -0.23 0.03 -0.02 -0.04 3.26 2.99 1z97A1 HIS 263 HB3 -0.11 0.04 0.01 -0.04 3.20 3.10 1z97A1 HIS 263 HD2 -0.12 0.01 0.03 -0.04 6.97 6.85 1z97A1 HIS 263 HE1 -0.04 0.05 -0.05 -0.04 7.75 7.66 1z97A1 HIS 264 H -0.79 0.01 -0.24 -0.55 8.41 6.84 1z97A1 HIS 264 HA -0.19 0.07 0.32 -0.75 4.63 4.08 1z97A1 HIS 264 HB2 -0.83 0.01 0.02 -0.04 3.26 2.43 1z97A1 HIS 264 HB3 -0.39 0.05 0.00 -0.04 3.20 2.82 1z97A1 HIS 264 HD2 -0.09 0.05 0.02 -0.04 6.97 6.90 1z97A1 HIS 264 HE1 0.16 0.00 0.01 -0.04 7.75 7.88 1z97A1 HIS 265 H -0.09 0.14 -0.23 -0.55 8.41 7.68 1z97A1 HIS 265 HA 0.02 0.12 0.53 -0.75 4.63 4.54 1z97A1 HIS 265 HB2 0.08 0.10 0.04 -0.04 3.26 3.44 1z97A1 HIS 265 HB3 0.05 0.02 0.17 -0.04 3.20 3.40 1z97A1 HIS 265 HD2 0.36 0.15 -0.11 -0.04 6.97 7.32 1z97A1 HIS 265 HE1 0.08 -0.01 -0.06 -0.04 7.75 7.72 1z97A1 HIS 266 H 0.02 0.37 -0.42 -0.55 8.41 7.84 1z97A1 HIS 266 HA -0.25 0.19 0.69 -0.75 4.63 4.51 1z97A1 HIS 266 HB2 0.01 0.08 -0.19 -0.04 3.26 3.13 1z97A1 HIS 266 HB3 0.01 -0.05 0.10 -0.04 3.20 3.21 1z97A1 HIS 266 HD2 -0.05 0.13 0.13 -0.04 6.97 7.14 1z97A1 HIS 266 HE1 0.11 0.00 0.03 -0.04 7.75 7.85 1z97A1 HIS 267 H -0.40 0.10 0.05 -0.55 8.41 7.62 1z97A1 HIS 267 HA -0.13 0.33 0.89 -0.75 4.63 4.98 1z97A1 HIS 267 HB2 -0.35 -0.01 0.06 -0.04 3.26 2.92 1z97A1 HIS 267 HB3 -0.16 -0.00 0.06 -0.04 3.20 3.05 1z97A1 HIS 267 HD2 -0.56 -0.01 -0.05 -0.04 6.97 6.31 1z97A1 HIS 267 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.59