============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 3 1.000 51.423 -10.329 22.611 -99.200 -91.000 PHE 8 1.000 46.479 -6.061 10.512 -99.200 -91.000 TRP 31 1.040 42.301 8.616 -5.419 -99.200 -91.000 TRP6 31 1.020 44.312 8.955 -6.618 -99.200 -91.000 TYR 37 0.840 35.092 7.480 0.319 -99.200 -91.000 HIS 41 0.900 37.026 18.646 10.473 -99.200 -91.000 TYR 54 0.840 29.611 20.183 9.333 -99.200 -91.000 HIS 64 0.900 35.328 27.148 -7.817 -99.200 -91.000 PHE 66 1.000 35.956 20.669 -2.078 -99.200 -91.000 HIS 80 0.900 30.304 19.790 -4.253 -99.200 -91.000 TYR 101 0.840 37.407 0.016 -1.256 -99.200 -91.000 PHE 103 1.000 34.780 2.564 2.677 -99.200 -91.000 PHE 112 1.000 41.183 1.549 14.933 -99.200 -91.000 TYR 118 0.840 50.576 14.931 11.208 -99.200 -91.000 TYR 126 0.840 49.130 5.696 16.491 -99.200 -91.000 HIS 134 0.900 30.742 3.500 21.487 -99.200 -91.000 PHE 140 1.000 44.559 9.956 15.690 -99.200 -91.000 PHE 150 1.000 45.674 0.522 8.085 -99.200 -91.000 TYR 154 0.840 50.065 -10.214 0.350 -99.200 -91.000 PHE 159 1.000 41.031 1.881 3.758 -99.200 -91.000 TYR 161 0.840 39.190 6.754 14.203 -99.200 -91.000 HIS 163 0.900 41.663 12.133 14.978 -99.200 -91.000 HIS 164 0.900 35.283 12.853 10.989 -99.200 -91.000 HIS 172 0.900 43.428 11.905 19.583 -99.200 -91.000 PHE 181 1.000 31.899 12.405 14.419 -99.200 -91.000 TYR 182 0.840 33.908 3.793 14.547 -99.200 -91.000 PHE 185 1.000 31.964 11.034 21.553 -99.200 -91.000 TRP 207 1.040 49.055 -8.264 28.208 -99.200 -91.000 TRP6 207 1.020 49.077 -7.532 30.453 -99.200 -91.000 TYR 209 0.840 44.097 -17.942 28.566 -99.200 -91.000 TRP 218 1.040 53.584 -12.738 38.115 -99.200 -91.000 TRP6 218 1.020 52.330 -11.465 39.665 -99.200 -91.000 PHE 219 1.000 50.082 -14.309 34.542 -99.200 -91.000 PHE 223 1.000 43.619 -19.712 46.386 -99.200 -91.000 PHE 230 1.000 36.324 -11.579 36.291 -99.200 -91.000 TYR 237 0.840 38.766 -4.119 41.901 -99.200 -91.000 TYR 239 0.840 39.091 -4.970 34.481 -99.200 -91.000 HIS 246 0.900 32.739 -10.839 26.226 -99.200 -91.000 PHE 291 1.000 48.804 -6.199 22.556 -99.200 -91.000 PHE 294 1.000 39.110 -13.124 16.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z1iA1 SER 1 HA 0.01 0.03 0.15 -0.75 4.49 3.93 1z1iA1 SER 1 HB2 0.01 -0.13 0.16 -0.04 3.95 3.95 1z1iA1 SER 1 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1z1iA1 GLY 2 H 0.03 -0.02 0.06 -0.55 8.43 7.96 1z1iA1 GLY 2 HA2 0.07 -0.07 0.37 -0.51 4.01 3.86 1z1iA1 GLY 2 HA3 0.05 -0.02 0.23 -0.51 4.01 3.76 1z1iA1 PHE 3 H 0.13 0.15 0.11 -0.55 8.34 8.18 1z1iA1 PHE 3 HA -0.04 0.14 0.61 -0.75 4.62 4.58 1z1iA1 PHE 3 HB2 -0.06 0.12 -0.41 -0.04 3.15 2.77 1z1iA1 PHE 3 HB3 -0.04 -0.07 -0.03 -0.04 3.06 2.87 1z1iA1 PHE 3 HD2 -0.14 0.11 -0.03 -0.04 7.28 7.18 1z1iA1 PHE 3 HE2 -0.57 -0.04 -0.02 -0.04 7.38 6.71 1z1iA1 PHE 3 HZ -0.24 -0.10 -0.09 -0.04 7.32 6.84 1z1iA1 ARG 4 H -0.43 0.32 0.15 -0.55 8.46 7.94 1z1iA1 ARG 4 HA 0.04 0.08 0.41 -0.75 4.34 4.12 1z1iA1 ARG 4 HB2 0.02 -0.11 0.17 -0.04 1.90 1.94 1z1iA1 ARG 4 HB3 0.04 0.17 0.05 -0.04 1.80 2.02 1z1iA1 ARG 4 HG2 -0.05 -0.07 -0.25 -0.04 1.67 1.25 1z1iA1 ARG 4 HG3 -0.03 0.11 -0.19 -0.04 1.67 1.52 1z1iA1 ARG 4 HD2 0.02 -0.03 -0.19 -0.04 3.22 2.98 1z1iA1 ARG 4 HD3 -0.00 0.02 -0.11 -0.04 3.22 3.09 1z1iA1 LYS 5 H 0.07 0.13 0.14 -0.55 8.42 8.20 1z1iA1 LYS 5 HA 0.05 0.01 0.45 -0.75 4.32 4.08 1z1iA1 LYS 5 HB2 -0.01 0.01 0.22 -0.04 1.87 2.05 1z1iA1 LYS 5 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.73 1z1iA1 LYS 5 HG2 -0.09 0.02 0.06 -0.04 1.46 1.41 1z1iA1 LYS 5 HG3 -0.18 0.01 0.05 -0.04 1.46 1.31 1z1iA1 LYS 5 HD2 -0.08 0.01 0.01 -0.04 1.69 1.59 1z1iA1 LYS 5 HD3 0.10 -0.03 0.01 -0.04 1.68 1.72 1z1iA1 LYS 5 HE2 -0.02 0.02 0.06 -0.04 2.99 3.00 1z1iA1 LYS 5 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 1z1iA1 MET 6 H -0.03 0.16 0.23 -0.55 8.47 8.29 1z1iA1 MET 6 HA -0.07 0.13 0.94 -0.75 4.52 4.76 1z1iA1 MET 6 HB2 -0.11 0.15 -0.10 -0.04 2.15 2.05 1z1iA1 MET 6 HB3 -0.12 -0.04 0.11 -0.04 2.03 1.93 1z1iA1 MET 6 HG2 -0.10 0.08 -0.04 -0.04 2.63 2.53 1z1iA1 MET 6 HG3 -0.07 0.01 -0.02 -0.04 2.56 2.43 1z1iA1 MET 6 HE3 -0.13 -0.01 -0.09 -0.04 2.10 1.83 1z1iA1 ALA 7 H -0.07 0.18 0.06 -0.55 8.40 8.01 1z1iA1 ALA 7 HA -0.13 0.09 0.67 -0.75 4.34 4.22 1z1iA1 ALA 7 HB3 -0.07 -0.02 -0.17 -0.04 1.41 1.10 1z1iA1 PHE 8 H 0.13 0.02 0.09 -0.55 8.34 8.04 1z1iA1 PHE 8 HA -0.02 0.12 0.45 -0.75 4.62 4.42 1z1iA1 PHE 8 HB2 -0.13 -0.04 0.00 -0.04 3.15 2.95 1z1iA1 PHE 8 HB3 0.06 0.11 0.05 -0.04 3.06 3.23 1z1iA1 PHE 8 HD2 -0.09 0.00 0.08 -0.04 7.28 7.24 1z1iA1 PHE 8 HE2 -0.02 0.08 0.06 -0.04 7.38 7.46 1z1iA1 PHE 8 HZ 0.01 0.09 0.11 -0.04 7.32 7.49 1z1iA1 PRO 9 HA 0.09 0.11 0.45 -0.51 4.44 4.58 1z1iA1 PRO 9 HB2 0.11 -0.06 0.01 -0.04 2.28 2.31 1z1iA1 PRO 9 HB3 0.06 0.03 0.10 -0.04 2.02 2.18 1z1iA1 PRO 9 HG2 0.04 0.05 0.06 -0.04 2.03 2.15 1z1iA1 PRO 9 HG3 0.03 0.12 0.04 -0.04 2.03 2.18 1z1iA1 PRO 9 HD2 0.25 0.04 0.19 -0.04 3.68 4.12 1z1iA1 PRO 9 HD3 0.08 0.20 0.18 -0.04 3.65 4.07 1z1iA1 SER 10 H 0.10 0.17 0.10 -0.55 8.46 8.28 1z1iA1 SER 10 HA 0.20 0.24 0.77 -0.75 4.49 4.95 1z1iA1 SER 10 HB2 0.07 -0.02 0.04 -0.04 3.95 4.01 1z1iA1 SER 10 HB3 0.20 0.08 -0.12 -0.04 3.93 4.05 1z1iA1 GLY 11 H 0.07 0.08 -0.12 -0.55 8.43 7.91 1z1iA1 GLY 11 HA2 0.03 0.10 0.29 -0.51 4.01 3.92 1z1iA1 GLY 11 HA3 0.04 0.07 0.29 -0.51 4.01 3.90 1z1iA1 LYS 12 H 0.02 0.08 -0.14 -0.55 8.42 7.83 1z1iA1 LYS 12 HA -0.02 0.13 0.34 -0.75 4.32 4.02 1z1iA1 LYS 12 HB2 -0.06 -0.03 -0.05 -0.04 1.87 1.68 1z1iA1 LYS 12 HB3 -0.03 0.10 0.00 -0.04 1.79 1.82 1z1iA1 LYS 12 HG2 0.02 0.08 0.02 -0.04 1.46 1.53 1z1iA1 LYS 12 HG3 0.06 -0.12 0.02 -0.04 1.46 1.38 1z1iA1 LYS 12 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.55 1z1iA1 LYS 12 HD3 -0.00 0.07 -0.07 -0.04 1.68 1.63 1z1iA1 LYS 12 HE2 0.23 -0.06 -0.00 -0.04 2.99 3.11 1z1iA1 LYS 12 HE3 0.09 0.03 -0.01 -0.04 2.99 3.07 1z1iA1 VAL 13 H -0.13 0.10 -0.36 -0.55 8.24 7.29 1z1iA1 VAL 13 HA -0.04 0.13 0.45 -0.75 4.13 3.92 1z1iA1 VAL 13 HB -0.39 0.04 0.02 -0.04 2.12 1.74 1z1iA1 VAL 13 HG13 -0.17 0.00 -0.20 -0.04 0.97 0.56 1z1iA1 VAL 13 HG23 -1.03 -0.01 -0.12 -0.04 0.95 -0.25 1z1iA1 GLU 14 H -0.05 0.68 0.01 -0.55 8.60 8.70 1z1iA1 GLU 14 HA -0.01 0.02 0.40 -0.75 4.29 3.94 1z1iA1 GLU 14 HB2 0.00 0.14 0.06 -0.04 2.09 2.25 1z1iA1 GLU 14 HB3 0.01 0.00 0.02 -0.04 1.99 1.98 1z1iA1 GLU 14 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 1z1iA1 GLU 14 HG3 0.01 0.25 -0.09 -0.04 2.34 2.46 1z1iA1 GLY 15 H -0.03 0.27 -0.55 -0.55 8.43 7.57 1z1iA1 GLY 15 HA2 -0.01 0.05 0.44 -0.51 4.01 3.98 1z1iA1 GLY 15 HA3 -0.05 0.01 0.24 -0.51 4.01 3.70 1z1iA1 CYS 16 H -0.02 0.69 -0.46 -0.55 8.50 8.17 1z1iA1 CYS 16 HA -0.07 0.25 1.02 -0.75 4.58 5.03 1z1iA1 CYS 16 HB2 -0.00 0.03 0.07 -0.04 2.97 3.03 1z1iA1 CYS 16 HB3 -0.06 -0.15 0.08 -0.04 2.97 2.80 1z1iA1 MET 17 H 0.03 0.32 -0.06 -0.55 8.47 8.22 1z1iA1 MET 17 HA 0.03 0.29 1.02 -0.75 4.52 5.11 1z1iA1 MET 17 HB2 0.02 0.13 0.23 -0.04 2.15 2.49 1z1iA1 MET 17 HB3 0.01 -0.06 0.01 -0.04 2.03 1.95 1z1iA1 MET 17 HG2 -0.01 0.13 -0.05 -0.04 2.63 2.65 1z1iA1 MET 17 HG3 -0.01 -0.09 -0.08 -0.04 2.56 2.33 1z1iA1 MET 17 HE3 -0.03 0.06 -0.14 -0.04 2.10 1.96 1z1iA1 VAL 18 H 0.03 0.60 0.40 -0.55 8.24 8.72 1z1iA1 VAL 18 HA 0.05 0.16 0.95 -0.75 4.13 4.54 1z1iA1 VAL 18 HB -0.07 -0.06 -0.14 -0.04 2.12 1.80 1z1iA1 VAL 18 HG13 0.16 0.01 -0.28 -0.04 0.97 0.81 1z1iA1 VAL 18 HG23 -0.04 0.04 -0.32 -0.04 0.95 0.58 1z1iA1 GLN 19 H -0.02 0.24 -0.20 -0.55 8.47 7.94 1z1iA1 GLN 19 HA -0.01 0.06 0.64 -0.75 4.36 4.29 1z1iA1 GLN 19 HB2 0.01 0.27 -0.19 -0.04 2.15 2.20 1z1iA1 GLN 19 HB3 -0.01 -0.16 0.06 -0.04 2.02 1.88 1z1iA1 GLN 19 HG2 0.01 0.08 -0.21 -0.04 2.40 2.23 1z1iA1 GLN 19 HG3 0.02 -0.12 -0.08 -0.04 2.39 2.16 1z1iA1 GLN 19 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 1z1iA1 GLN 19 HE22 0.00 -0.07 -0.15 -0.04 7.69 7.42 1z1iA1 VAL 20 H -0.01 0.29 0.06 -0.55 8.24 8.03 1z1iA1 VAL 20 HA -0.04 0.16 0.66 -0.75 4.13 4.15 1z1iA1 VAL 20 HB -0.07 0.19 0.02 -0.04 2.12 2.23 1z1iA1 VAL 20 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 1z1iA1 VAL 20 HG23 -0.12 -0.03 -0.40 -0.04 0.95 0.36 1z1iA1 THR 21 H 0.04 0.12 0.14 -0.55 8.28 8.03 1z1iA1 THR 21 HA 0.05 0.25 1.12 -0.75 4.39 5.06 1z1iA1 THR 21 HB 0.04 -0.11 0.08 -0.04 4.32 4.30 1z1iA1 THR 21 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.07 1z1iA1 CYS 22 H 0.06 0.62 0.13 -0.55 8.50 8.76 1z1iA1 CYS 22 HA 0.06 0.18 0.67 -0.75 4.58 4.73 1z1iA1 CYS 22 HB2 0.14 -0.03 -0.24 -0.04 2.97 2.81 1z1iA1 CYS 22 HB3 0.09 0.04 0.20 -0.04 2.97 3.26 1z1iA1 GLY 23 H 0.02 0.19 0.12 -0.55 8.43 8.21 1z1iA1 GLY 23 HA2 0.01 0.02 0.40 -0.51 4.01 3.93 1z1iA1 GLY 23 HA3 0.02 0.02 0.47 -0.51 4.01 4.01 1z1iA1 THR 24 H 0.03 0.19 0.34 -0.55 8.28 8.29 1z1iA1 THR 24 HA 0.03 0.20 0.90 -0.75 4.39 4.77 1z1iA1 THR 24 HB 0.03 -0.01 0.18 -0.04 4.32 4.48 1z1iA1 THR 24 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.12 1z1iA1 THR 25 H 0.05 0.64 0.13 -0.55 8.28 8.55 1z1iA1 THR 25 HA 0.07 0.10 0.97 -0.75 4.39 4.77 1z1iA1 THR 25 HB 0.10 -0.05 0.04 -0.04 4.32 4.37 1z1iA1 THR 25 HG23 0.09 -0.01 0.02 -0.04 1.22 1.28 1z1iA1 THR 26 H 0.07 0.22 0.11 -0.55 8.28 8.14 1z1iA1 THR 26 HA 0.04 0.25 0.99 -0.75 4.39 4.92 1z1iA1 THR 26 HB 0.04 -0.05 -0.15 -0.04 4.32 4.12 1z1iA1 THR 26 HG23 0.05 -0.01 0.05 -0.04 1.22 1.27 1z1iA1 LEU 27 H 0.01 0.37 0.21 -0.55 8.37 8.42 1z1iA1 LEU 27 HA 0.05 0.11 1.02 -0.75 4.35 4.77 1z1iA1 LEU 27 HB2 -0.00 0.43 0.03 -0.04 1.64 2.05 1z1iA1 LEU 27 HB3 0.07 -0.11 -0.04 -0.04 1.64 1.52 1z1iA1 LEU 27 HG 0.00 -0.07 -0.11 -0.04 1.64 1.41 1z1iA1 LEU 27 HD13 -0.10 0.04 -0.08 -0.04 0.93 0.75 1z1iA1 LEU 27 HD23 -0.13 -0.03 -0.13 -0.04 0.89 0.55 1z1iA1 ASN 28 H 0.00 0.36 0.26 -0.55 8.53 8.60 1z1iA1 ASN 28 HA -0.02 0.04 0.47 -0.75 4.76 4.49 1z1iA1 ASN 28 HB2 -0.04 -0.04 -0.12 -0.04 2.88 2.63 1z1iA1 ASN 28 HB3 -0.04 0.04 -0.14 -0.04 2.79 2.61 1z1iA1 ASN 28 HD21 -0.23 0.40 -0.23 -0.04 7.03 6.93 1z1iA1 ASN 28 HD22 -0.06 0.26 -0.17 -0.04 7.74 7.73 1z1iA1 GLY 29 H -0.03 0.47 0.30 -0.55 8.43 8.63 1z1iA1 GLY 29 HA2 -0.08 0.20 1.00 -0.51 4.01 4.62 1z1iA1 GLY 29 HA3 -0.06 0.00 0.21 -0.51 4.01 3.65 1z1iA1 LEU 30 H -0.04 0.37 0.15 -0.55 8.37 8.30 1z1iA1 LEU 30 HA -0.04 0.30 0.91 -0.75 4.35 4.77 1z1iA1 LEU 30 HB2 -0.21 0.04 -0.01 -0.04 1.64 1.41 1z1iA1 LEU 30 HB3 -0.12 -0.11 0.14 -0.04 1.64 1.50 1z1iA1 LEU 30 HG -0.27 -0.08 -0.20 -0.04 1.64 1.04 1z1iA1 LEU 30 HD13 -0.33 0.05 -0.08 -0.04 0.93 0.52 1z1iA1 LEU 30 HD23 -1.17 -0.02 -0.06 -0.04 0.89 -0.41 1z1iA1 TRP 31 H 0.16 1.23 0.36 -0.55 7.97 9.17 1z1iA1 TRP 31 HA -0.09 0.21 1.13 -0.75 4.62 5.12 1z1iA1 TRP 31 HB2 -0.07 -0.09 -0.10 -0.04 3.23 2.93 1z1iA1 TRP 31 HB3 -0.06 0.05 0.08 -0.04 3.23 3.26 1z1iA1 TRP 31 HD1 -0.08 0.47 -0.22 -0.04 7.22 7.35 1z1iA1 TRP 31 HE1 -0.04 0.03 0.11 -0.04 10.20 10.25 1z1iA1 TRP 31 HE3 -0.03 0.05 -0.11 -0.04 7.59 7.46 1z1iA1 TRP 31 HZ2 -0.02 0.04 -0.69 -0.04 7.44 6.73 1z1iA1 TRP 31 HZ3 -0.01 0.02 -0.03 -0.04 7.13 7.06 1z1iA1 TRP 31 HH2 -0.01 -0.04 -0.13 -0.04 7.19 6.96 1z1iA1 LEU 32 H 0.15 0.29 0.18 -0.55 8.37 8.45 1z1iA1 LEU 32 HA -0.22 0.18 0.91 -0.75 4.35 4.46 1z1iA1 LEU 32 HB2 0.01 -0.04 -0.06 -0.04 1.64 1.51 1z1iA1 LEU 32 HB3 -0.30 -0.07 -0.11 -0.04 1.64 1.12 1z1iA1 LEU 32 HG -0.27 -0.01 -0.29 -0.04 1.64 1.03 1z1iA1 LEU 32 HD13 -0.93 -0.02 -0.09 -0.04 0.93 -0.14 1z1iA1 LEU 32 HD23 -0.25 0.04 -0.05 -0.04 0.89 0.59 1z1iA1 ASP 33 H 0.01 0.13 0.14 -0.55 8.40 8.13 1z1iA1 ASP 33 HA -0.02 0.04 0.23 -0.75 4.63 4.12 1z1iA1 ASP 33 HB2 0.08 0.07 0.54 -0.04 2.71 3.36 1z1iA1 ASP 33 HB3 0.05 -0.01 0.27 -0.04 2.70 2.98 1z1iA1 ASP 34 H 0.10 0.07 0.23 -0.55 8.40 8.25 1z1iA1 ASP 34 HA 0.37 0.23 0.50 -0.75 4.63 4.98 1z1iA1 ASP 34 HB2 0.08 0.20 0.01 -0.04 2.71 2.96 1z1iA1 ASP 34 HB3 0.10 -0.06 -0.06 -0.04 2.70 2.64 1z1iA1 THR 35 H 0.10 0.23 0.13 -0.55 8.28 8.20 1z1iA1 THR 35 HA -0.10 0.31 0.88 -0.75 4.39 4.73 1z1iA1 THR 35 HB -0.22 0.01 0.04 -0.04 4.32 4.10 1z1iA1 THR 35 HG23 -0.60 -0.01 -0.10 -0.04 1.22 0.47 1z1iA1 VAL 36 H -0.28 0.51 0.29 -0.55 8.24 8.21 1z1iA1 VAL 36 HA -0.06 0.27 0.98 -0.75 4.13 4.57 1z1iA1 VAL 36 HB -0.25 -0.09 0.05 -0.04 2.12 1.80 1z1iA1 VAL 36 HG13 -0.15 0.02 -0.30 -0.04 0.97 0.51 1z1iA1 VAL 36 HG23 -0.39 0.00 -0.32 -0.04 0.95 0.20 1z1iA1 TYR 37 H -0.02 0.54 0.23 -0.55 8.29 8.49 1z1iA1 TYR 37 HA -0.10 0.10 0.59 -0.75 4.56 4.39 1z1iA1 TYR 37 HB2 -0.17 0.04 0.11 -0.04 3.06 3.00 1z1iA1 TYR 37 HB3 -0.16 -0.07 0.00 -0.04 2.98 2.71 1z1iA1 TYR 37 HD2 -0.06 0.06 -0.06 -0.04 7.15 7.05 1z1iA1 TYR 37 HE2 0.06 -0.01 -0.08 -0.04 6.85 6.77 1z1iA1 CYS 38 H -0.03 0.17 0.16 -0.55 8.50 8.26 1z1iA1 CYS 38 HA -0.14 0.12 0.38 -0.75 4.58 4.18 1z1iA1 CYS 38 HB2 -0.13 0.24 0.18 -0.04 2.97 3.22 1z1iA1 CYS 38 HB3 -0.13 0.12 -0.34 -0.04 2.97 2.57 1z1iA1 PRO 39 HA -0.18 0.05 0.58 -0.51 4.44 4.38 1z1iA1 PRO 39 HB2 -0.71 -0.01 0.04 -0.04 2.28 1.55 1z1iA1 PRO 39 HB3 -0.66 -0.01 0.10 -0.04 2.02 1.41 1z1iA1 PRO 39 HG2 -0.43 0.11 0.08 -0.04 2.03 1.75 1z1iA1 PRO 39 HG3 -0.76 0.00 0.00 -0.04 2.03 1.24 1z1iA1 PRO 39 HD2 -0.25 0.19 0.12 -0.04 3.68 3.70 1z1iA1 PRO 39 HD3 -0.25 0.20 0.21 -0.04 3.65 3.77 1z1iA1 ARG 40 H 0.00 0.62 0.33 -0.55 8.46 8.86 1z1iA1 ARG 40 HA -0.01 0.14 0.32 -0.75 4.34 4.03 1z1iA1 ARG 40 HB2 0.02 -0.02 -0.09 -0.04 1.90 1.78 1z1iA1 ARG 40 HB3 -0.04 0.01 -0.50 -0.04 1.80 1.22 1z1iA1 ARG 40 HG2 -0.09 0.30 0.15 -0.04 1.67 1.99 1z1iA1 ARG 40 HG3 -0.32 -0.06 -0.19 -0.04 1.67 1.06 1z1iA1 ARG 40 HD2 -0.39 -0.04 -0.10 -0.04 3.22 2.64 1z1iA1 ARG 40 HD3 -0.19 0.15 0.09 -0.04 3.22 3.23 1z1iA1 HIS 41 H 0.04 0.11 -0.25 -0.55 8.41 7.78 1z1iA1 HIS 41 HA 0.44 0.05 0.34 -0.75 4.63 4.71 1z1iA1 HIS 41 HB2 0.22 0.01 0.13 -0.04 3.26 3.58 1z1iA1 HIS 41 HB3 0.31 -0.01 0.09 -0.04 3.20 3.55 1z1iA1 HIS 41 HD2 0.26 -0.07 -0.02 -0.04 6.97 7.09 1z1iA1 HIS 41 HE1 0.05 -0.00 -0.09 -0.04 7.75 7.66 1z1iA1 VAL 42 H -0.04 0.32 -0.88 -0.55 8.24 7.08 1z1iA1 VAL 42 HA 0.11 0.02 0.24 -0.75 4.13 3.74 1z1iA1 VAL 42 HB -0.09 0.09 -0.03 -0.04 2.12 2.04 1z1iA1 VAL 42 HG13 0.01 0.01 -0.18 -0.04 0.97 0.76 1z1iA1 VAL 42 HG23 0.04 -0.02 -0.22 -0.04 0.95 0.71 1z1iA1 ILE 43 H 0.17 0.27 -0.42 -0.55 8.25 7.72 1z1iA1 ILE 43 HA 0.12 0.14 0.52 -0.75 4.18 4.21 1z1iA1 ILE 43 HB 0.10 0.02 -0.00 -0.04 1.89 1.96 1z1iA1 ILE 43 HG12 0.22 0.23 0.01 -0.04 1.49 1.91 1z1iA1 ILE 43 HG13 0.10 -0.10 -0.39 -0.04 1.21 0.79 1z1iA1 ILE 43 HG23 0.25 0.00 -0.09 -0.04 0.93 1.05 1z1iA1 ILE 43 HD13 0.20 -0.03 -0.19 -0.04 0.88 0.82 1z1iA1 CYS 44 H 0.16 0.59 -0.36 -0.55 8.50 8.34 1z1iA1 CYS 44 HA 0.01 0.01 0.67 -0.75 4.58 4.51 1z1iA1 CYS 44 HB2 0.10 0.20 0.13 -0.04 2.97 3.36 1z1iA1 CYS 44 HB3 -0.01 -0.20 0.02 -0.04 2.97 2.74 1z1iA1 THR 45 H -0.00 -0.01 0.18 -0.55 8.28 7.90 1z1iA1 THR 45 HA 0.03 0.28 0.51 -0.75 4.39 4.45 1z1iA1 THR 45 HB 0.01 -0.07 0.20 -0.04 4.32 4.42 1z1iA1 THR 45 HG23 0.01 0.07 -0.01 -0.04 1.22 1.24 1z1iA1 ALA 46 H 0.00 0.25 0.15 -0.55 8.40 8.26 1z1iA1 ALA 46 HA -0.00 0.15 0.67 -0.75 4.34 4.41 1z1iA1 ALA 46 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1z1iA1 GLU 47 H -0.01 -0.17 -0.38 -0.55 8.60 7.49 1z1iA1 GLU 47 HA -0.03 0.11 0.22 -0.75 4.29 3.82 1z1iA1 GLU 47 HB2 -0.05 -0.06 0.05 -0.04 2.09 1.99 1z1iA1 GLU 47 HB3 -0.07 0.02 0.02 -0.04 1.99 1.92 1z1iA1 GLU 47 HG2 -0.03 0.08 0.03 -0.04 2.34 2.37 1z1iA1 GLU 47 HG3 -0.02 -0.09 0.09 -0.04 2.34 2.28 1z1iA1 ASP 48 H -0.02 0.38 -0.67 -0.55 8.40 7.54 1z1iA1 ASP 48 HA -0.05 0.09 0.46 -0.75 4.63 4.38 1z1iA1 ASP 48 HB2 -0.03 0.18 0.05 -0.04 2.71 2.87 1z1iA1 ASP 48 HB3 -0.04 -0.00 -0.08 -0.04 2.70 2.54 1z1iA1 MET 49 H -0.02 0.23 -0.33 -0.55 8.47 7.81 1z1iA1 MET 49 HA -0.01 0.09 0.40 -0.75 4.52 4.25 1z1iA1 MET 49 HB2 -0.01 0.16 0.03 -0.04 2.15 2.29 1z1iA1 MET 49 HB3 -0.01 -0.03 0.16 -0.04 2.03 2.12 1z1iA1 MET 49 HG2 -0.01 -0.08 0.11 -0.04 2.63 2.61 1z1iA1 MET 49 HG3 -0.00 -0.05 0.09 -0.04 2.56 2.56 1z1iA1 MET 49 HE3 0.00 -0.01 0.06 -0.04 2.10 2.11 1z1iA1 LEU 50 H -0.03 0.12 -1.30 -0.55 8.37 6.61 1z1iA1 LEU 50 HA -0.01 0.21 0.21 -0.75 4.35 4.00 1z1iA1 LEU 50 HB2 -0.03 0.08 -0.04 -0.04 1.64 1.62 1z1iA1 LEU 50 HB3 -0.02 -0.14 0.18 -0.04 1.64 1.61 1z1iA1 LEU 50 HG -0.02 0.03 -0.24 -0.04 1.64 1.37 1z1iA1 LEU 50 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1z1iA1 LEU 50 HD23 -0.01 0.03 0.07 -0.04 0.89 0.95 1z1iA1 ASN 51 H -0.03 0.13 -0.07 -0.55 8.53 8.02 1z1iA1 ASN 51 HA -0.02 0.12 0.59 -0.75 4.76 4.70 1z1iA1 ASN 51 HB2 -0.02 -0.04 0.13 -0.04 2.88 2.92 1z1iA1 ASN 51 HB3 -0.01 -0.00 0.05 -0.04 2.79 2.79 1z1iA1 ASN 51 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.92 1z1iA1 ASN 51 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 1z1iA1 PRO 52 HA -0.13 -0.02 0.45 -0.51 4.44 4.24 1z1iA1 PRO 52 HB2 -0.47 -0.04 -0.18 -0.04 2.28 1.55 1z1iA1 PRO 52 HB3 -0.17 0.10 -0.25 -0.04 2.02 1.66 1z1iA1 PRO 52 HG2 -0.32 -0.07 0.04 -0.04 2.03 1.63 1z1iA1 PRO 52 HG3 -0.16 0.06 0.04 -0.04 2.03 1.94 1z1iA1 PRO 52 HD2 -0.03 0.06 0.24 -0.04 3.68 3.91 1z1iA1 PRO 52 HD3 -0.06 0.30 -0.06 -0.04 3.65 3.78 1z1iA1 ASN 53 H -0.11 0.18 0.11 -0.55 8.53 8.16 1z1iA1 ASN 53 HA -0.02 0.19 0.85 -0.75 4.76 5.02 1z1iA1 ASN 53 HB2 -0.02 0.15 0.07 -0.04 2.88 3.04 1z1iA1 ASN 53 HB3 -0.03 -0.02 0.21 -0.04 2.79 2.91 1z1iA1 ASN 53 HD21 0.02 0.01 0.01 -0.04 7.03 7.02 1z1iA1 ASN 53 HD22 0.00 0.10 0.01 -0.04 7.74 7.81 1z1iA1 TYR 54 H 0.09 0.30 -0.03 -0.55 8.29 8.10 1z1iA1 TYR 54 HA 0.04 0.11 0.24 -0.75 4.56 4.20 1z1iA1 TYR 54 HB2 0.03 -0.05 0.05 -0.04 3.06 3.05 1z1iA1 TYR 54 HB3 0.05 0.09 -0.10 -0.04 2.98 2.98 1z1iA1 TYR 54 HD2 0.05 0.03 -0.09 -0.04 7.15 7.10 1z1iA1 TYR 54 HE2 0.08 -0.01 -0.15 -0.04 6.85 6.73 1z1iA1 GLU 55 H 0.14 0.10 -0.10 -0.55 8.60 8.19 1z1iA1 GLU 55 HA 0.08 0.10 0.34 -0.75 4.29 4.06 1z1iA1 GLU 55 HB2 0.05 -0.11 0.08 -0.04 2.09 2.07 1z1iA1 GLU 55 HB3 0.04 0.08 0.00 -0.04 1.99 2.07 1z1iA1 GLU 55 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 1z1iA1 GLU 55 HG3 0.05 0.06 0.04 -0.04 2.34 2.44 1z1iA1 ASP 56 H 0.03 0.02 -0.26 -0.55 8.40 7.65 1z1iA1 ASP 56 HA 0.02 0.05 0.32 -0.75 4.63 4.27 1z1iA1 ASP 56 HB2 0.00 -0.03 0.09 -0.04 2.71 2.73 1z1iA1 ASP 56 HB3 0.00 0.06 -0.06 -0.04 2.70 2.66 1z1iA1 LEU 57 H -0.00 0.89 0.03 -0.55 8.37 8.73 1z1iA1 LEU 57 HA -0.01 -0.01 0.31 -0.75 4.35 3.89 1z1iA1 LEU 57 HB2 -0.03 -0.05 -0.00 -0.04 1.64 1.52 1z1iA1 LEU 57 HB3 -0.00 0.05 -0.14 -0.04 1.64 1.51 1z1iA1 LEU 57 HG -0.09 -0.05 -0.02 -0.04 1.64 1.45 1z1iA1 LEU 57 HD13 -0.24 -0.03 -0.28 -0.04 0.93 0.33 1z1iA1 LEU 57 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.82 1z1iA1 LEU 58 H 0.08 0.68 -0.43 -0.55 8.37 8.15 1z1iA1 LEU 58 HA 0.10 0.05 0.43 -0.75 4.35 4.18 1z1iA1 LEU 58 HB2 0.15 -0.06 0.03 -0.04 1.64 1.72 1z1iA1 LEU 58 HB3 0.11 0.10 0.23 -0.04 1.64 2.04 1z1iA1 LEU 58 HG 0.16 -0.01 -0.23 -0.04 1.64 1.52 1z1iA1 LEU 58 HD13 0.32 -0.01 -0.09 -0.04 0.93 1.10 1z1iA1 LEU 58 HD23 0.11 -0.03 -0.11 -0.04 0.89 0.82 1z1iA1 ILE 59 H 0.07 0.53 0.20 -0.55 8.25 8.49 1z1iA1 ILE 59 HA 0.08 -0.01 0.35 -0.75 4.18 3.84 1z1iA1 ILE 59 HB 0.04 0.04 0.13 -0.04 1.89 2.07 1z1iA1 ILE 59 HG12 0.03 -0.06 0.03 -0.04 1.49 1.44 1z1iA1 ILE 59 HG13 0.04 0.01 0.13 -0.04 1.21 1.35 1z1iA1 ILE 59 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 1z1iA1 ILE 59 HD13 0.04 -0.01 0.05 -0.04 0.88 0.92 1z1iA1 ARG 60 H 0.02 0.25 -1.23 -0.55 8.46 6.95 1z1iA1 ARG 60 HA -0.00 0.02 0.69 -0.75 4.34 4.30 1z1iA1 ARG 60 HB2 0.00 -0.04 0.00 -0.04 1.90 1.82 1z1iA1 ARG 60 HB3 -0.00 0.12 0.07 -0.04 1.80 1.94 1z1iA1 ARG 60 HG2 -0.01 -0.02 0.17 -0.04 1.67 1.77 1z1iA1 ARG 60 HG3 -0.00 -0.04 0.08 -0.04 1.67 1.66 1z1iA1 ARG 60 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1z1iA1 ARG 60 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1z1iA1 LYS 61 H -0.02 0.40 -0.25 -0.55 8.42 7.98 1z1iA1 LYS 61 HA -0.13 0.03 0.77 -0.75 4.32 4.23 1z1iA1 LYS 61 HB2 -0.07 0.11 0.09 -0.04 1.87 1.96 1z1iA1 LYS 61 HB3 -0.32 -0.08 0.01 -0.04 1.79 1.36 1z1iA1 LYS 61 HG2 -0.09 0.04 0.13 -0.04 1.46 1.50 1z1iA1 LYS 61 HG3 -0.03 0.27 -0.09 -0.04 1.46 1.56 1z1iA1 LYS 61 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1z1iA1 LYS 61 HD3 -0.25 -0.04 0.01 -0.04 1.68 1.37 1z1iA1 LYS 61 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.91 1z1iA1 LYS 61 HE3 -0.08 -0.06 0.06 -0.04 2.99 2.87 1z1iA1 SER 62 H -0.44 0.19 0.15 -0.55 8.46 7.82 1z1iA1 SER 62 HA -0.50 0.21 0.82 -0.75 4.49 4.27 1z1iA1 SER 62 HB2 -1.13 -0.04 -0.03 -0.04 3.95 2.71 1z1iA1 SER 62 HB3 -0.43 -0.06 0.09 -0.04 3.93 3.49 1z1iA1 ASN 63 H -0.38 0.18 0.10 -0.55 8.53 7.87 1z1iA1 ASN 63 HA -0.14 0.09 0.28 -0.75 4.76 4.23 1z1iA1 ASN 63 HB2 -0.10 -0.10 0.12 -0.04 2.88 2.76 1z1iA1 ASN 63 HB3 -0.01 0.31 -0.03 -0.04 2.79 3.02 1z1iA1 ASN 63 HD21 0.09 0.00 0.02 -0.04 7.03 7.10 1z1iA1 ASN 63 HD22 0.03 0.09 -0.23 -0.04 7.74 7.59 1z1iA1 HIS 64 H -0.36 0.07 -0.09 -0.55 8.41 7.48 1z1iA1 HIS 64 HA -0.06 0.08 0.34 -0.75 4.63 4.23 1z1iA1 HIS 64 HB2 -0.07 0.03 0.05 -0.04 3.26 3.24 1z1iA1 HIS 64 HB3 -0.06 -0.00 0.10 -0.04 3.20 3.20 1z1iA1 HIS 64 HD2 -0.06 0.01 -0.00 -0.04 6.97 6.87 1z1iA1 HIS 64 HE1 -0.11 0.03 -0.05 -0.04 7.75 7.58 1z1iA1 SER 65 H -0.50 0.42 -0.68 -0.55 8.46 7.16 1z1iA1 SER 65 HA -0.05 0.08 0.68 -0.75 4.49 4.45 1z1iA1 SER 65 HB2 -0.21 -0.06 0.20 -0.04 3.95 3.84 1z1iA1 SER 65 HB3 -0.12 -0.10 0.07 -0.04 3.93 3.74 1z1iA1 PHE 66 H -0.09 0.60 -0.08 -0.55 8.34 8.22 1z1iA1 PHE 66 HA -0.05 0.39 1.05 -0.75 4.62 5.26 1z1iA1 PHE 66 HB2 -0.09 0.03 0.21 -0.04 3.15 3.26 1z1iA1 PHE 66 HB3 -0.08 -0.07 -0.03 -0.04 3.06 2.85 1z1iA1 PHE 66 HD2 -0.08 0.10 -0.03 -0.04 7.28 7.22 1z1iA1 PHE 66 HE2 -0.10 -0.06 -0.18 -0.04 7.38 7.01 1z1iA1 PHE 66 HZ -0.04 -0.02 -0.14 -0.04 7.32 7.08 1z1iA1 LEU 67 H 0.11 0.38 0.15 -0.55 8.37 8.46 1z1iA1 LEU 67 HA 0.02 0.15 0.65 -0.75 4.35 4.42 1z1iA1 LEU 67 HB2 0.03 0.05 -0.03 -0.04 1.64 1.65 1z1iA1 LEU 67 HB3 0.03 -0.07 0.16 -0.04 1.64 1.72 1z1iA1 LEU 67 HG 0.00 -0.05 -0.19 -0.04 1.64 1.37 1z1iA1 LEU 67 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.79 1z1iA1 LEU 67 HD23 0.01 0.00 -0.07 -0.04 0.89 0.80 1z1iA1 VAL 68 H -0.03 0.30 0.04 -0.55 8.24 8.01 1z1iA1 VAL 68 HA -0.08 0.42 0.81 -0.75 4.13 4.53 1z1iA1 VAL 68 HB -0.16 -0.06 0.15 -0.04 2.12 2.00 1z1iA1 VAL 68 HG13 -0.28 -0.01 -0.13 -0.04 0.97 0.51 1z1iA1 VAL 68 HG23 -0.14 0.02 -0.13 -0.04 0.95 0.66 1z1iA1 GLN 69 H -0.04 0.31 -0.10 -0.55 8.47 8.10 1z1iA1 GLN 69 HA -0.05 0.12 0.54 -0.75 4.36 4.22 1z1iA1 GLN 69 HB2 -0.01 -0.03 -0.13 -0.04 2.15 1.94 1z1iA1 GLN 69 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 1z1iA1 GLN 69 HG2 0.00 0.16 -0.34 -0.04 2.40 2.19 1z1iA1 GLN 69 HG3 -0.01 -0.03 -0.38 -0.04 2.39 1.93 1z1iA1 GLN 69 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.85 1z1iA1 GLN 69 HE22 0.02 0.26 0.01 -0.04 7.69 7.93 1z1iA1 ALA 70 H -0.12 0.28 0.12 -0.55 8.40 8.14 1z1iA1 ALA 70 HA 0.02 -0.03 0.46 -0.75 4.34 4.03 1z1iA1 ALA 70 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 1z1iA1 GLY 71 H 0.04 0.32 0.42 -0.55 8.43 8.66 1z1iA1 GLY 71 HA2 0.04 0.07 0.36 -0.51 4.01 3.97 1z1iA1 GLY 71 HA3 0.06 0.00 0.55 -0.51 4.01 4.11 1z1iA1 ASN 72 H 0.05 0.15 0.27 -0.55 8.53 8.45 1z1iA1 ASN 72 HA 0.02 0.20 0.83 -0.75 4.76 5.06 1z1iA1 ASN 72 HB2 0.03 0.00 -0.03 -0.04 2.88 2.84 1z1iA1 ASN 72 HB3 0.03 -0.01 0.05 -0.04 2.79 2.82 1z1iA1 ASN 72 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.94 1z1iA1 ASN 72 HD22 0.02 -0.00 -0.09 -0.04 7.74 7.63 1z1iA1 VAL 73 H 0.04 0.27 0.09 -0.55 8.24 8.08 1z1iA1 VAL 73 HA 0.01 0.16 0.89 -0.75 4.13 4.43 1z1iA1 VAL 73 HB 0.03 -0.02 0.01 -0.04 2.12 2.09 1z1iA1 VAL 73 HG13 0.06 -0.00 0.03 -0.04 0.97 1.02 1z1iA1 VAL 73 HG23 0.01 0.00 -0.11 -0.04 0.95 0.82 1z1iA1 GLN 74 H -0.01 0.15 0.11 -0.55 8.47 8.17 1z1iA1 GLN 74 HA -0.06 0.17 0.94 -0.75 4.36 4.65 1z1iA1 GLN 74 HB2 -0.02 0.00 -0.10 -0.04 2.15 1.99 1z1iA1 GLN 74 HB3 -0.02 -0.05 0.11 -0.04 2.02 2.02 1z1iA1 GLN 74 HG2 -0.04 0.12 -0.20 -0.04 2.40 2.25 1z1iA1 GLN 74 HG3 -0.04 0.04 -0.15 -0.04 2.39 2.20 1z1iA1 GLN 74 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.84 1z1iA1 GLN 74 HE22 -0.01 0.05 -0.04 -0.04 7.69 7.65 1z1iA1 LEU 75 H -0.15 0.35 0.26 -0.55 8.37 8.29 1z1iA1 LEU 75 HA -0.09 0.12 0.67 -0.75 4.35 4.29 1z1iA1 LEU 75 HB2 -0.28 0.02 -0.06 -0.04 1.64 1.28 1z1iA1 LEU 75 HB3 -0.21 -0.16 0.14 -0.04 1.64 1.37 1z1iA1 LEU 75 HG -0.30 0.00 -0.07 -0.04 1.64 1.23 1z1iA1 LEU 75 HD13 -0.38 -0.00 0.13 -0.04 0.93 0.64 1z1iA1 LEU 75 HD23 -1.22 0.01 -0.06 -0.04 0.89 -0.43 1z1iA1 ARG 76 H -0.08 0.07 0.18 -0.55 8.46 8.07 1z1iA1 ARG 76 HA -0.04 0.23 0.87 -0.75 4.34 4.65 1z1iA1 ARG 76 HB2 -0.02 0.05 0.04 -0.04 1.90 1.93 1z1iA1 ARG 76 HB3 -0.03 -0.11 0.22 -0.04 1.80 1.83 1z1iA1 ARG 76 HG2 -0.01 0.09 -0.34 -0.04 1.67 1.37 1z1iA1 ARG 76 HG3 -0.01 0.04 -0.03 -0.04 1.67 1.63 1z1iA1 ARG 76 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1z1iA1 ARG 76 HD3 0.00 0.03 -0.06 -0.04 3.22 3.15 1z1iA1 VAL 77 H -0.02 0.28 0.12 -0.55 8.24 8.07 1z1iA1 VAL 77 HA -0.06 0.04 0.54 -0.75 4.13 3.90 1z1iA1 VAL 77 HB 0.00 0.04 0.10 -0.04 2.12 2.22 1z1iA1 VAL 77 HG13 0.07 0.02 0.12 -0.04 0.97 1.14 1z1iA1 VAL 77 HG23 0.14 -0.01 -0.05 -0.04 0.95 0.99 1z1iA1 ILE 78 H -0.02 0.27 0.55 -0.55 8.25 8.50 1z1iA1 ILE 78 HA 0.01 0.04 0.57 -0.75 4.18 4.06 1z1iA1 ILE 78 HB 0.01 -0.06 0.10 -0.04 1.89 1.90 1z1iA1 ILE 78 HG12 -0.01 0.22 -0.33 -0.04 1.49 1.32 1z1iA1 ILE 78 HG13 0.01 -0.02 -0.34 -0.04 1.21 0.82 1z1iA1 ILE 78 HG23 -0.01 -0.01 0.01 -0.04 0.93 0.89 1z1iA1 ILE 78 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.62 1z1iA1 GLY 79 H 0.03 0.31 0.06 -0.55 8.43 8.28 1z1iA1 GLY 79 HA2 0.18 0.01 0.46 -0.51 4.01 4.15 1z1iA1 GLY 79 HA3 0.08 0.06 0.39 -0.51 4.01 4.03 1z1iA1 HIS 80 H 0.28 0.18 0.18 -0.55 8.41 8.51 1z1iA1 HIS 80 HA -0.06 0.21 0.86 -0.75 4.63 4.88 1z1iA1 HIS 80 HB2 0.11 -0.00 0.12 -0.04 3.26 3.45 1z1iA1 HIS 80 HB3 0.37 0.02 -0.16 -0.04 3.20 3.39 1z1iA1 HIS 80 HD2 0.05 -0.18 0.07 -0.04 6.97 6.86 1z1iA1 HIS 80 HE1 0.02 0.08 -0.07 -0.04 7.75 7.73 1z1iA1 SER 81 H 0.05 0.33 0.21 -0.55 8.46 8.51 1z1iA1 SER 81 HA -0.20 0.02 0.35 -0.75 4.49 3.91 1z1iA1 SER 81 HB2 -0.10 0.24 0.21 -0.04 3.95 4.26 1z1iA1 SER 81 HB3 -0.07 0.09 -0.26 -0.04 3.93 3.66 1z1iA1 MET 82 H -0.03 0.21 0.08 -0.55 8.47 8.18 1z1iA1 MET 82 HA -0.00 0.16 0.67 -0.75 4.52 4.60 1z1iA1 MET 82 HB2 0.04 0.10 -0.18 -0.04 2.15 2.07 1z1iA1 MET 82 HB3 0.01 -0.08 0.06 -0.04 2.03 1.98 1z1iA1 MET 82 HG2 -0.01 0.09 -0.19 -0.04 2.63 2.49 1z1iA1 MET 82 HG3 0.01 0.05 -0.00 -0.04 2.56 2.58 1z1iA1 MET 82 HE3 0.01 -0.03 -0.04 -0.04 2.10 2.01 1z1iA1 GLN 83 H 0.01 0.56 0.07 -0.55 8.47 8.56 1z1iA1 GLN 83 HA 0.01 0.12 0.87 -0.75 4.36 4.60 1z1iA1 GLN 83 HB2 0.04 0.00 -0.05 -0.04 2.15 2.10 1z1iA1 GLN 83 HB3 0.05 -0.04 0.03 -0.04 2.02 2.02 1z1iA1 GLN 83 HG2 0.01 0.13 -0.22 -0.04 2.40 2.28 1z1iA1 GLN 83 HG3 0.03 0.00 -0.03 -0.04 2.39 2.35 1z1iA1 GLN 83 HE21 0.14 0.03 -0.01 -0.04 6.97 7.09 1z1iA1 GLN 83 HE22 0.07 0.00 -0.02 -0.04 7.69 7.70 1z1iA1 ASN 84 H -0.01 0.15 0.03 -0.55 8.53 8.15 1z1iA1 ASN 84 HA -0.03 0.02 0.34 -0.75 4.76 4.33 1z1iA1 ASN 84 HB2 -0.03 0.32 0.22 -0.04 2.88 3.35 1z1iA1 ASN 84 HB3 -0.03 -0.04 0.22 -0.04 2.79 2.91 1z1iA1 ASN 84 HD21 -0.02 -0.08 -0.05 -0.04 7.03 6.85 1z1iA1 ASN 84 HD22 -0.02 0.55 -0.05 -0.04 7.74 8.19 1z1iA1 CYS 85 H -0.03 0.49 0.32 -0.55 8.50 8.73 1z1iA1 CYS 85 HA -0.14 0.05 0.45 -0.75 4.58 4.19 1z1iA1 CYS 85 HB2 -0.04 0.14 0.11 -0.04 2.97 3.14 1z1iA1 CYS 85 HB3 0.07 -0.12 0.19 -0.04 2.97 3.06 1z1iA1 LEU 86 H -0.02 0.45 -0.54 -0.55 8.37 7.71 1z1iA1 LEU 86 HA -0.00 0.11 0.93 -0.75 4.35 4.63 1z1iA1 LEU 86 HB2 -0.00 0.18 -0.07 -0.04 1.64 1.70 1z1iA1 LEU 86 HB3 0.05 0.01 -0.18 -0.04 1.64 1.48 1z1iA1 LEU 86 HG -0.06 -0.15 -0.14 -0.04 1.64 1.25 1z1iA1 LEU 86 HD13 -0.16 0.02 -0.26 -0.04 0.93 0.48 1z1iA1 LEU 86 HD23 -0.08 0.01 -0.20 -0.04 0.89 0.58 1z1iA1 LEU 87 H -0.05 0.80 0.17 -0.55 8.37 8.75 1z1iA1 LEU 87 HA -0.02 0.15 0.85 -0.75 4.35 4.58 1z1iA1 LEU 87 HB2 -0.04 -0.12 -0.13 -0.04 1.64 1.31 1z1iA1 LEU 87 HB3 -0.13 0.07 0.00 -0.04 1.64 1.55 1z1iA1 LEU 87 HG -0.10 0.04 -0.21 -0.04 1.64 1.33 1z1iA1 LEU 87 HD13 0.10 0.01 0.02 -0.04 0.93 1.01 1z1iA1 LEU 87 HD23 -0.35 -0.00 -0.13 -0.04 0.89 0.36 1z1iA1 ARG 88 H -0.03 0.05 -0.22 -0.55 8.46 7.70 1z1iA1 ARG 88 HA -0.21 0.11 0.40 -0.75 4.34 3.88 1z1iA1 ARG 88 HB2 -0.05 -0.08 -0.12 -0.04 1.90 1.61 1z1iA1 ARG 88 HB3 -0.13 0.06 -0.20 -0.04 1.80 1.48 1z1iA1 ARG 88 HG2 0.17 0.03 -0.16 -0.04 1.67 1.66 1z1iA1 ARG 88 HG3 0.06 -0.08 -0.15 -0.04 1.67 1.45 1z1iA1 ARG 88 HD2 0.15 0.00 -0.10 -0.04 3.22 3.24 1z1iA1 ARG 88 HD3 0.04 -0.02 -0.13 -0.04 3.22 3.07 1z1iA1 LEU 89 H -0.29 0.33 0.19 -0.55 8.37 8.06 1z1iA1 LEU 89 HA -0.11 0.16 0.93 -0.75 4.35 4.58 1z1iA1 LEU 89 HB2 -0.24 -0.04 0.15 -0.04 1.64 1.47 1z1iA1 LEU 89 HB3 -0.20 0.03 0.04 -0.04 1.64 1.47 1z1iA1 LEU 89 HG -0.31 0.28 -0.06 -0.04 1.64 1.51 1z1iA1 LEU 89 HD13 -0.56 -0.02 -0.09 -0.04 0.93 0.22 1z1iA1 LEU 89 HD23 -0.31 -0.01 -0.52 -0.04 0.89 0.01 1z1iA1 LYS 90 H -0.05 0.37 -0.05 -0.55 8.42 8.14 1z1iA1 LYS 90 HA -0.07 0.20 0.80 -0.75 4.32 4.50 1z1iA1 LYS 90 HB2 -0.02 -0.06 0.01 -0.04 1.87 1.76 1z1iA1 LYS 90 HB3 -0.02 0.05 -0.05 -0.04 1.79 1.73 1z1iA1 LYS 90 HG2 -0.05 0.01 -0.32 -0.04 1.46 1.06 1z1iA1 LYS 90 HG3 -0.03 0.00 -0.13 -0.04 1.46 1.26 1z1iA1 LYS 90 HD2 -0.09 0.13 -0.44 -0.04 1.69 1.25 1z1iA1 LYS 90 HD3 -0.06 -0.03 -0.29 -0.04 1.68 1.25 1z1iA1 LYS 90 HE2 -0.02 0.06 -0.10 -0.04 2.99 2.89 1z1iA1 LYS 90 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.78 1z1iA1 VAL 91 H -0.06 0.74 0.22 -0.55 8.24 8.59 1z1iA1 VAL 91 HA -0.06 -0.16 1.18 -0.75 4.13 4.34 1z1iA1 VAL 91 HB -0.17 -0.16 0.05 -0.04 2.12 1.80 1z1iA1 VAL 91 HG13 -0.19 -0.04 -0.24 -0.04 0.97 0.46 1z1iA1 VAL 91 HG23 -0.29 0.08 -0.07 -0.04 0.95 0.63 1z1iA1 ASP 92 H -0.05 0.37 0.30 -0.55 8.40 8.47 1z1iA1 ASP 92 HA 0.01 0.05 0.44 -0.75 4.63 4.37 1z1iA1 ASP 92 HB2 0.01 0.01 0.08 -0.04 2.71 2.76 1z1iA1 ASP 92 HB3 -0.01 0.04 0.21 -0.04 2.70 2.90 1z1iA1 THR 93 H 0.00 0.00 0.03 -0.55 8.28 7.77 1z1iA1 THR 93 HA 0.10 0.14 0.81 -0.75 4.39 4.69 1z1iA1 THR 93 HB 0.22 0.15 -0.02 -0.04 4.32 4.62 1z1iA1 THR 93 HG23 0.06 -0.02 -0.02 -0.04 1.22 1.21 1z1iA1 SER 94 H 0.15 0.10 0.12 -0.55 8.46 8.28 1z1iA1 SER 94 HA 0.32 0.15 0.27 -0.75 4.49 4.47 1z1iA1 SER 94 HB2 0.09 0.00 -0.03 -0.04 3.95 3.96 1z1iA1 SER 94 HB3 0.06 -0.01 -0.03 -0.04 3.93 3.91 1z1iA1 ASN 95 H -0.26 0.89 0.10 -0.55 8.53 8.71 1z1iA1 ASN 95 HA -0.85 0.12 0.49 -0.75 4.76 3.77 1z1iA1 ASN 95 HB2 -3.67 0.12 0.10 -0.04 2.88 -0.61 1z1iA1 ASN 95 HB3 -1.00 -0.10 0.26 -0.04 2.79 1.91 1z1iA1 ASN 95 HD21 -0.40 0.40 0.07 -0.04 7.03 7.06 1z1iA1 ASN 95 HD22 -0.60 0.12 0.18 -0.04 7.74 7.40 1z1iA1 PRO 96 HA -0.10 0.09 0.46 -0.51 4.44 4.38 1z1iA1 PRO 96 HB2 -0.05 0.00 0.14 -0.04 2.28 2.34 1z1iA1 PRO 96 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 1z1iA1 PRO 96 HG2 -0.09 0.04 -0.00 -0.04 2.03 1.94 1z1iA1 PRO 96 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1z1iA1 PRO 96 HD2 -0.33 0.09 0.24 -0.04 3.68 3.64 1z1iA1 PRO 96 HD3 -0.04 0.34 0.29 -0.04 3.65 4.20 1z1iA1 LYS 97 H -0.29 -0.03 -0.54 -0.55 8.42 7.01 1z1iA1 LYS 97 HA -0.09 0.16 0.81 -0.75 4.32 4.44 1z1iA1 LYS 97 HB2 -0.19 0.18 -0.00 -0.04 1.87 1.82 1z1iA1 LYS 97 HB3 -0.09 -0.04 0.05 -0.04 1.79 1.67 1z1iA1 LYS 97 HG2 -0.07 0.04 -0.14 -0.04 1.46 1.25 1z1iA1 LYS 97 HG3 -0.13 -0.08 -0.23 -0.04 1.46 0.98 1z1iA1 LYS 97 HD2 -0.07 0.13 0.05 -0.04 1.69 1.76 1z1iA1 LYS 97 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.54 1z1iA1 LYS 97 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1z1iA1 LYS 97 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1z1iA1 THR 98 H -0.26 0.01 -0.07 -0.55 8.28 7.40 1z1iA1 THR 98 HA -0.13 0.10 0.37 -0.75 4.39 3.97 1z1iA1 THR 98 HB -0.07 -0.02 0.17 -0.04 4.32 4.35 1z1iA1 THR 98 HG23 0.02 -0.07 0.07 -0.04 1.22 1.20 1z1iA1 PRO 99 HA -0.01 0.07 0.66 -0.51 4.44 4.66 1z1iA1 PRO 99 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 1z1iA1 PRO 99 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1z1iA1 PRO 99 HG2 0.07 -0.00 -0.05 -0.04 2.03 2.00 1z1iA1 PRO 99 HG3 -0.01 -0.05 -0.09 -0.04 2.03 1.83 1z1iA1 PRO 99 HD2 0.01 -0.01 0.15 -0.04 3.68 3.79 1z1iA1 PRO 99 HD3 -0.04 0.27 0.04 -0.04 3.65 3.88 1z1iA1 LYS 100 H -0.01 0.10 0.17 -0.55 8.42 8.12 1z1iA1 LYS 100 HA -0.03 -0.03 0.44 -0.75 4.32 3.95 1z1iA1 LYS 100 HB2 -0.05 -0.09 0.21 -0.04 1.87 1.90 1z1iA1 LYS 100 HB3 -0.04 0.23 0.35 -0.04 1.79 2.28 1z1iA1 LYS 100 HG2 -0.05 0.02 0.03 -0.04 1.46 1.42 1z1iA1 LYS 100 HG3 -0.04 -0.22 -0.16 -0.04 1.46 1.00 1z1iA1 LYS 100 HD2 -0.14 -0.01 0.07 -0.04 1.69 1.57 1z1iA1 LYS 100 HD3 -0.09 -0.04 0.05 -0.04 1.68 1.55 1z1iA1 LYS 100 HE2 -0.06 -0.01 -0.09 -0.04 2.99 2.79 1z1iA1 LYS 100 HE3 -0.07 -0.06 -0.19 -0.04 2.99 2.62 1z1iA1 TYR 101 H -0.25 0.15 0.29 -0.55 8.29 7.93 1z1iA1 TYR 101 HA -0.02 0.19 0.83 -0.75 4.56 4.80 1z1iA1 TYR 101 HB2 0.23 0.01 0.22 -0.04 3.06 3.48 1z1iA1 TYR 101 HB3 0.10 0.20 -0.23 -0.04 2.98 3.01 1z1iA1 TYR 101 HD2 0.01 0.20 -0.17 -0.04 7.15 7.14 1z1iA1 TYR 101 HE2 -0.52 -0.06 -0.10 -0.04 6.85 6.12 1z1iA1 LYS 102 H 0.27 0.51 0.45 -0.55 8.42 9.10 1z1iA1 LYS 102 HA -0.08 0.15 0.72 -0.75 4.32 4.36 1z1iA1 LYS 102 HB2 0.06 -0.05 -0.08 -0.04 1.87 1.77 1z1iA1 LYS 102 HB3 0.06 -0.01 -0.02 -0.04 1.79 1.77 1z1iA1 LYS 102 HG2 -0.07 0.04 -0.00 -0.04 1.46 1.39 1z1iA1 LYS 102 HG3 -0.06 0.02 -0.45 -0.04 1.46 0.93 1z1iA1 LYS 102 HD2 -0.01 -0.01 -0.18 -0.04 1.69 1.45 1z1iA1 LYS 102 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.51 1z1iA1 LYS 102 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.82 1z1iA1 LYS 102 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1z1iA1 PHE 103 H 0.18 0.28 0.14 -0.55 8.34 8.38 1z1iA1 PHE 103 HA 0.12 0.29 0.98 -0.75 4.62 5.26 1z1iA1 PHE 103 HB2 0.03 -0.02 0.12 -0.04 3.15 3.25 1z1iA1 PHE 103 HB3 -0.01 -0.09 -0.04 -0.04 3.06 2.89 1z1iA1 PHE 103 HD2 0.08 0.14 -0.03 -0.04 7.28 7.42 1z1iA1 PHE 103 HE2 -0.44 0.03 -0.01 -0.04 7.38 6.91 1z1iA1 PHE 103 HZ -0.78 0.00 -0.05 -0.04 7.32 6.46 1z1iA1 VAL 104 H 0.15 0.71 0.15 -0.55 8.24 8.70 1z1iA1 VAL 104 HA 0.08 0.17 0.88 -0.75 4.13 4.52 1z1iA1 VAL 104 HB 0.07 0.03 -0.19 -0.04 2.12 1.99 1z1iA1 VAL 104 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.72 1z1iA1 VAL 104 HG23 0.06 -0.00 -0.29 -0.04 0.95 0.68 1z1iA1 ARG 105 H 0.07 0.22 0.05 -0.55 8.46 8.24 1z1iA1 ARG 105 HA 0.14 0.03 0.97 -0.75 4.34 4.73 1z1iA1 ARG 105 HB2 -0.01 -0.07 -0.00 -0.04 1.90 1.78 1z1iA1 ARG 105 HB3 0.05 0.04 0.23 -0.04 1.80 2.07 1z1iA1 ARG 105 HG2 0.11 0.13 -0.14 -0.04 1.67 1.73 1z1iA1 ARG 105 HG3 -0.26 -0.12 0.01 -0.04 1.67 1.25 1z1iA1 ARG 105 HD2 -0.08 -0.05 -0.01 -0.04 3.22 3.05 1z1iA1 ARG 105 HD3 0.03 0.02 0.04 -0.04 3.22 3.26 1z1iA1 ILE 106 H 0.19 0.14 -0.16 -0.55 8.25 7.87 1z1iA1 ILE 106 HA 0.09 0.05 0.01 -0.75 4.18 3.58 1z1iA1 ILE 106 HB 0.08 0.00 0.20 -0.04 1.89 2.13 1z1iA1 ILE 106 HG12 -0.15 -0.07 -0.19 -0.04 1.49 1.05 1z1iA1 ILE 106 HG13 -0.01 0.11 -0.32 -0.04 1.21 0.94 1z1iA1 ILE 106 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 1z1iA1 ILE 106 HD13 -0.19 0.01 -0.25 -0.04 0.88 0.41 1z1iA1 GLN 107 H 0.07 0.12 0.17 -0.55 8.47 8.29 1z1iA1 GLN 107 HA 0.13 0.16 0.62 -0.75 4.36 4.51 1z1iA1 GLN 107 HB2 0.07 -0.06 0.04 -0.04 2.15 2.16 1z1iA1 GLN 107 HB3 0.08 0.04 0.14 -0.04 2.02 2.24 1z1iA1 GLN 107 HG2 0.07 -0.09 -0.20 -0.04 2.40 2.14 1z1iA1 GLN 107 HG3 0.06 -0.05 -0.00 -0.04 2.39 2.36 1z1iA1 GLN 107 HE21 0.10 -0.06 0.07 -0.04 6.97 7.04 1z1iA1 GLN 107 HE22 0.10 0.23 -0.14 -0.04 7.69 7.85 1z1iA1 PRO 108 HA -0.08 0.16 0.41 -0.51 4.44 4.42 1z1iA1 PRO 108 HB2 -0.08 -0.09 0.02 -0.04 2.28 2.10 1z1iA1 PRO 108 HB3 -0.20 0.11 -0.12 -0.04 2.02 1.77 1z1iA1 PRO 108 HG2 -0.28 0.05 0.10 -0.04 2.03 1.86 1z1iA1 PRO 108 HG3 -0.56 0.08 0.04 -0.04 2.03 1.55 1z1iA1 PRO 108 HD2 0.04 0.06 0.20 -0.04 3.68 3.93 1z1iA1 PRO 108 HD3 0.11 0.15 0.19 -0.04 3.65 4.06 1z1iA1 GLY 109 H -0.04 0.79 0.21 -0.55 8.43 8.84 1z1iA1 GLY 109 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.78 1z1iA1 GLY 109 HA3 0.02 0.05 0.69 -0.51 4.01 4.27 1z1iA1 GLN 110 H 0.03 0.48 -0.53 -0.55 8.47 7.91 1z1iA1 GLN 110 HA 0.07 -0.05 0.39 -0.75 4.36 4.01 1z1iA1 GLN 110 HB2 0.06 0.11 0.11 -0.04 2.15 2.39 1z1iA1 GLN 110 HB3 0.08 0.04 0.07 -0.04 2.02 2.17 1z1iA1 GLN 110 HG2 0.05 -0.04 0.04 -0.04 2.40 2.42 1z1iA1 GLN 110 HG3 0.06 0.14 0.08 -0.04 2.39 2.63 1z1iA1 GLN 110 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 1z1iA1 GLN 110 HE22 0.03 0.05 0.03 -0.04 7.69 7.76 1z1iA1 THR 111 H 0.06 0.10 0.24 -0.55 8.28 8.14 1z1iA1 THR 111 HA -0.15 0.24 1.18 -0.75 4.39 4.92 1z1iA1 THR 111 HB -0.16 0.09 0.17 -0.04 4.32 4.37 1z1iA1 THR 111 HG23 -0.12 0.03 -0.16 -0.04 1.22 0.92 1z1iA1 PHE 112 H -0.58 0.58 0.35 -0.55 8.34 8.14 1z1iA1 PHE 112 HA -0.05 0.09 0.60 -0.75 4.62 4.51 1z1iA1 PHE 112 HB2 -0.12 0.09 0.16 -0.04 3.15 3.23 1z1iA1 PHE 112 HB3 -0.06 0.05 -0.20 -0.04 3.06 2.81 1z1iA1 PHE 112 HD2 -0.11 0.07 -0.45 -0.04 7.28 6.76 1z1iA1 PHE 112 HE2 -0.20 -0.00 -0.33 -0.04 7.38 6.81 1z1iA1 PHE 112 HZ -0.59 -0.01 -0.31 -0.04 7.32 6.36 1z1iA1 SER 113 H -0.18 0.59 0.43 -0.55 8.46 8.76 1z1iA1 SER 113 HA -0.25 0.24 0.98 -0.75 4.49 4.70 1z1iA1 SER 113 HB2 -0.82 0.04 0.12 -0.04 3.95 3.26 1z1iA1 SER 113 HB3 -0.37 0.10 -0.02 -0.04 3.93 3.60 1z1iA1 VAL 114 H -0.33 0.62 0.34 -0.55 8.24 8.32 1z1iA1 VAL 114 HA 0.19 0.36 1.15 -0.75 4.13 5.07 1z1iA1 VAL 114 HB -0.45 -0.05 -0.01 -0.04 2.12 1.56 1z1iA1 VAL 114 HG13 -0.23 -0.01 -0.40 -0.04 0.97 0.29 1z1iA1 VAL 114 HG23 0.46 0.01 -0.34 -0.04 0.95 1.04 1z1iA1 LEU 115 H 0.33 0.45 0.15 -0.55 8.37 8.75 1z1iA1 LEU 115 HA -0.00 0.18 0.93 -0.75 4.35 4.71 1z1iA1 LEU 115 HB2 0.24 -0.04 -0.03 -0.04 1.64 1.76 1z1iA1 LEU 115 HB3 0.11 -0.03 0.12 -0.04 1.64 1.81 1z1iA1 LEU 115 HG 0.00 0.00 -0.27 -0.04 1.64 1.33 1z1iA1 LEU 115 HD13 0.03 0.05 -0.05 -0.04 0.93 0.92 1z1iA1 LEU 115 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1z1iA1 ALA 116 H -0.16 0.44 0.27 -0.55 8.40 8.41 1z1iA1 ALA 116 HA -0.17 0.03 0.56 -0.75 4.34 4.01 1z1iA1 ALA 116 HB3 -0.14 -0.02 0.06 -0.04 1.41 1.27 1z1iA1 CYS 117 H -0.31 0.23 0.25 -0.55 8.50 8.13 1z1iA1 CYS 117 HA -0.16 0.19 0.85 -0.75 4.58 4.71 1z1iA1 CYS 117 HB2 -0.11 -0.01 -0.21 -0.04 2.97 2.60 1z1iA1 CYS 117 HB3 -0.06 -0.02 -0.51 -0.04 2.97 2.33 1z1iA1 TYR 118 H -0.01 0.64 -0.01 -0.55 8.29 8.36 1z1iA1 TYR 118 HA 0.04 0.12 0.61 -0.75 4.56 4.59 1z1iA1 TYR 118 HB2 0.03 0.05 0.04 -0.04 3.06 3.13 1z1iA1 TYR 118 HB3 0.03 0.03 -0.01 -0.04 2.98 3.00 1z1iA1 TYR 118 HD2 0.04 0.04 -0.18 -0.04 7.15 7.01 1z1iA1 TYR 118 HE2 0.05 -0.16 -0.27 -0.04 6.85 6.42 1z1iA1 ASN 119 H 0.09 0.23 0.08 -0.55 8.53 8.39 1z1iA1 ASN 119 HA 0.05 0.04 0.26 -0.75 4.76 4.36 1z1iA1 ASN 119 HB2 0.08 0.16 -0.04 -0.04 2.88 3.05 1z1iA1 ASN 119 HB3 0.05 0.03 0.22 -0.04 2.79 3.04 1z1iA1 ASN 119 HD21 0.05 0.00 -0.01 -0.04 7.03 7.03 1z1iA1 ASN 119 HD22 0.04 0.01 -0.00 -0.04 7.74 7.75 1z1iA1 GLY 120 H 0.01 0.04 -0.24 -0.55 8.43 7.69 1z1iA1 GLY 120 HA2 0.01 0.14 0.00 -0.51 4.01 3.66 1z1iA1 GLY 120 HA3 0.02 0.09 0.13 -0.51 4.01 3.73 1z1iA1 SER 121 H 0.04 0.29 -0.77 -0.55 8.46 7.48 1z1iA1 SER 121 HA 0.03 0.24 0.85 -0.75 4.49 4.86 1z1iA1 SER 121 HB2 0.04 0.01 -0.00 -0.04 3.95 3.95 1z1iA1 SER 121 HB3 0.06 0.08 0.11 -0.04 3.93 4.15 1z1iA1 PRO 122 HA -0.02 0.09 0.58 -0.51 4.44 4.58 1z1iA1 PRO 122 HB2 0.01 -0.02 -0.07 -0.04 2.28 2.17 1z1iA1 PRO 122 HB3 -0.00 0.00 -0.03 -0.04 2.02 1.95 1z1iA1 PRO 122 HG2 0.02 0.00 0.02 -0.04 2.03 2.04 1z1iA1 PRO 122 HG3 0.01 -0.01 0.06 -0.04 2.03 2.06 1z1iA1 PRO 122 HD2 0.03 0.09 0.27 -0.04 3.68 4.03 1z1iA1 PRO 122 HD3 0.01 0.26 0.17 -0.04 3.65 4.05 1z1iA1 SER 123 H 0.01 0.59 0.37 -0.55 8.46 8.88 1z1iA1 SER 123 HA 0.06 0.20 0.95 -0.75 4.49 4.95 1z1iA1 SER 123 HB2 0.11 -0.04 -0.02 -0.04 3.95 3.95 1z1iA1 SER 123 HB3 0.17 0.06 -0.06 -0.04 3.93 4.05 1z1iA1 GLY 124 H 0.02 0.26 0.31 -0.55 8.43 8.47 1z1iA1 GLY 124 HA2 0.04 0.19 0.70 -0.51 4.01 4.43 1z1iA1 GLY 124 HA3 0.06 0.02 0.32 -0.51 4.01 3.91 1z1iA1 VAL 125 H 0.04 0.29 0.20 -0.55 8.24 8.23 1z1iA1 VAL 125 HA -0.19 0.29 1.00 -0.75 4.13 4.48 1z1iA1 VAL 125 HB 0.04 0.01 -0.10 -0.04 2.12 2.03 1z1iA1 VAL 125 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.89 1z1iA1 VAL 125 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.67 1z1iA1 TYR 126 H -0.61 0.43 0.34 -0.55 8.29 7.89 1z1iA1 TYR 126 HA -0.09 0.16 0.75 -0.75 4.56 4.62 1z1iA1 TYR 126 HB2 -0.13 -0.02 0.20 -0.04 3.06 3.07 1z1iA1 TYR 126 HB3 -0.10 0.07 -0.04 -0.04 2.98 2.87 1z1iA1 TYR 126 HD2 -0.16 0.17 -0.21 -0.04 7.15 6.91 1z1iA1 TYR 126 HE2 -0.25 0.02 -0.09 -0.04 6.85 6.49 1z1iA1 GLN 127 H 0.02 0.14 0.16 -0.55 8.47 8.24 1z1iA1 GLN 127 HA -0.22 0.23 0.97 -0.75 4.36 4.58 1z1iA1 GLN 127 HB2 -0.16 -0.03 -0.13 -0.04 2.15 1.79 1z1iA1 GLN 127 HB3 -0.21 -0.02 0.04 -0.04 2.02 1.78 1z1iA1 GLN 127 HG2 -0.34 0.02 0.02 -0.04 2.40 2.06 1z1iA1 GLN 127 HG3 -0.32 0.04 0.12 -0.04 2.39 2.19 1z1iA1 GLN 127 HE21 -0.04 -0.05 -0.05 -0.04 6.97 6.79 1z1iA1 GLN 127 HE22 -0.15 -0.02 0.03 -0.04 7.69 7.51 1z1iA1 CYS 128 H -0.47 0.45 0.40 -0.55 8.50 8.33 1z1iA1 CYS 128 HA -0.26 0.13 0.58 -0.75 4.58 4.27 1z1iA1 CYS 128 HB2 -0.96 0.03 -0.15 -0.04 2.97 1.85 1z1iA1 CYS 128 HB3 -0.42 -0.06 -0.05 -0.04 2.97 2.39 1z1iA1 ALA 129 H -0.26 0.24 0.19 -0.55 8.40 8.02 1z1iA1 ALA 129 HA -0.23 0.26 0.94 -0.75 4.34 4.55 1z1iA1 ALA 129 HB3 -0.16 0.02 -0.08 -0.04 1.41 1.16 1z1iA1 MET 130 H -0.01 0.57 0.05 -0.55 8.47 8.52 1z1iA1 MET 130 HA -0.04 0.16 0.40 -0.75 4.52 4.29 1z1iA1 MET 130 HB2 -0.02 -0.00 -0.09 -0.04 2.15 2.00 1z1iA1 MET 130 HB3 -0.03 -0.11 0.12 -0.04 2.03 1.97 1z1iA1 MET 130 HG2 -0.10 -0.04 -0.34 -0.04 2.63 2.12 1z1iA1 MET 130 HG3 -0.12 -0.02 -0.23 -0.04 2.56 2.14 1z1iA1 MET 130 HE3 -0.63 -0.03 -0.22 -0.04 2.10 1.18 1z1iA1 ARG 131 H -0.04 0.62 0.36 -0.55 8.46 8.84 1z1iA1 ARG 131 HA -0.07 0.05 0.37 -0.75 4.34 3.95 1z1iA1 ARG 131 HB2 -0.01 -0.04 -0.01 -0.04 1.90 1.80 1z1iA1 ARG 131 HB3 -0.03 -0.02 0.03 -0.04 1.80 1.74 1z1iA1 ARG 131 HG2 -0.07 -0.00 -0.02 -0.04 1.67 1.53 1z1iA1 ARG 131 HG3 -0.05 0.01 0.06 -0.04 1.67 1.64 1z1iA1 ARG 131 HD2 -0.07 -0.01 0.02 -0.04 3.22 3.12 1z1iA1 ARG 131 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1z1iA1 PRO 132 HA -0.10 0.06 0.40 -0.51 4.44 4.30 1z1iA1 PRO 132 HB2 -0.02 -0.13 0.20 -0.04 2.28 2.29 1z1iA1 PRO 132 HB3 -0.02 0.08 0.07 -0.04 2.02 2.10 1z1iA1 PRO 132 HG2 -0.06 0.11 -0.26 -0.04 2.03 1.78 1z1iA1 PRO 132 HG3 -0.06 0.01 -0.05 -0.04 2.03 1.89 1z1iA1 PRO 132 HD2 -0.05 0.18 0.15 -0.04 3.68 3.92 1z1iA1 PRO 132 HD3 -0.07 0.12 0.16 -0.04 3.65 3.82 1z1iA1 ASN 133 H 0.03 0.10 -0.09 -0.55 8.53 8.02 1z1iA1 ASN 133 HA 0.18 0.08 0.42 -0.75 4.76 4.69 1z1iA1 ASN 133 HB2 0.16 -0.06 0.07 -0.04 2.88 3.01 1z1iA1 ASN 133 HB3 0.08 0.20 0.00 -0.04 2.79 3.03 1z1iA1 ASN 133 HD21 0.09 -0.10 -0.14 -0.04 7.03 6.83 1z1iA1 ASN 133 HD22 0.12 0.21 -0.31 -0.04 7.74 7.72 1z1iA1 HIS 134 H -0.09 0.47 -1.05 -0.55 8.41 7.20 1z1iA1 HIS 134 HA 0.11 0.09 0.17 -0.75 4.63 4.24 1z1iA1 HIS 134 HB2 0.33 0.15 -0.18 -0.04 3.26 3.52 1z1iA1 HIS 134 HB3 0.31 -0.01 -0.14 -0.04 3.20 3.31 1z1iA1 HIS 134 HD2 0.23 -0.06 -0.05 -0.04 6.97 7.04 1z1iA1 HIS 134 HE1 0.07 -0.05 0.04 -0.04 7.75 7.76 1z1iA1 THR 135 H 0.09 -0.03 -0.32 -0.55 8.28 7.48 1z1iA1 THR 135 HA 0.06 0.31 0.85 -0.75 4.39 4.86 1z1iA1 THR 135 HB 0.00 -0.06 0.09 -0.04 4.32 4.31 1z1iA1 THR 135 HG23 0.06 0.03 -0.20 -0.04 1.22 1.06 1z1iA1 ILE 136 H 0.06 0.42 0.29 -0.55 8.25 8.46 1z1iA1 ILE 136 HA -0.02 0.17 0.80 -0.75 4.18 4.38 1z1iA1 ILE 136 HB 0.01 0.02 -0.05 -0.04 1.89 1.83 1z1iA1 ILE 136 HG12 -0.19 -0.03 -0.28 -0.04 1.49 0.95 1z1iA1 ILE 136 HG13 -0.06 0.10 -0.19 -0.04 1.21 1.02 1z1iA1 ILE 136 HG23 0.03 -0.03 -0.33 -0.04 0.93 0.56 1z1iA1 ILE 136 HD13 -0.07 -0.07 -0.55 -0.04 0.88 0.15 1z1iA1 LYS 137 H -0.00 0.20 0.10 -0.55 8.42 8.16 1z1iA1 LYS 137 HA 0.16 0.14 0.83 -0.75 4.32 4.70 1z1iA1 LYS 137 HB2 -0.03 -0.03 0.25 -0.04 1.87 2.02 1z1iA1 LYS 137 HB3 0.00 0.09 0.14 -0.04 1.79 1.97 1z1iA1 LYS 137 HG2 0.01 -0.11 -0.12 -0.04 1.46 1.20 1z1iA1 LYS 137 HG3 -0.03 0.00 0.03 -0.04 1.46 1.42 1z1iA1 LYS 137 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 1z1iA1 LYS 137 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1z1iA1 LYS 137 HE2 0.07 0.08 0.06 -0.04 2.99 3.15 1z1iA1 LYS 137 HE3 0.04 -0.09 -0.01 -0.04 2.99 2.88 1z1iA1 GLY 138 H 0.43 0.22 -0.01 -0.55 8.43 8.52 1z1iA1 GLY 138 HA2 -0.05 0.24 0.78 -0.51 4.01 4.47 1z1iA1 GLY 138 HA3 0.34 -0.04 0.18 -0.51 4.01 3.99 1z1iA1 SER 139 H -0.43 0.13 -0.04 -0.55 8.46 7.57 1z1iA1 SER 139 HA -0.08 0.27 0.83 -0.75 4.49 4.75 1z1iA1 SER 139 HB2 -0.31 -0.03 0.15 -0.04 3.95 3.72 1z1iA1 SER 139 HB3 -0.17 0.04 0.06 -0.04 3.93 3.82 1z1iA1 PHE 140 H -0.00 0.21 -0.16 -0.55 8.34 7.83 1z1iA1 PHE 140 HA 0.01 0.13 0.75 -0.75 4.62 4.76 1z1iA1 PHE 140 HB2 -0.22 0.06 -0.11 -0.04 3.15 2.84 1z1iA1 PHE 140 HB3 -0.21 -0.02 -0.06 -0.04 3.06 2.73 1z1iA1 PHE 140 HD2 -0.91 0.05 -0.21 -0.04 7.28 6.18 1z1iA1 PHE 140 HE2 -0.11 0.00 -0.20 -0.04 7.38 7.03 1z1iA1 PHE 140 HZ 0.04 0.03 -0.25 -0.04 7.32 7.10 1z1iA1 LEU 141 H 0.40 0.10 0.12 -0.55 8.37 8.44 1z1iA1 LEU 141 HA 0.22 0.26 0.82 -0.75 4.35 4.89 1z1iA1 LEU 141 HB2 0.17 0.03 -0.11 -0.04 1.64 1.70 1z1iA1 LEU 141 HB3 0.04 0.02 0.08 -0.04 1.64 1.74 1z1iA1 LEU 141 HG 0.10 0.12 -0.12 -0.04 1.64 1.69 1z1iA1 LEU 141 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1z1iA1 LEU 141 HD23 0.06 0.01 0.08 -0.04 0.89 1.00 1z1iA1 ASN 142 H 0.09 0.19 0.12 -0.55 8.53 8.38 1z1iA1 ASN 142 HA 0.14 0.04 0.47 -0.75 4.76 4.65 1z1iA1 ASN 142 HB2 0.06 0.03 0.16 -0.04 2.88 3.08 1z1iA1 ASN 142 HB3 0.02 -0.01 0.23 -0.04 2.79 2.98 1z1iA1 ASN 142 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 1z1iA1 ASN 142 HD22 -0.01 -0.02 0.08 -0.04 7.74 7.74 1z1iA1 GLY 143 H 0.22 0.14 0.39 -0.55 8.43 8.63 1z1iA1 GLY 143 HA2 0.18 0.09 0.50 -0.51 4.01 4.27 1z1iA1 GLY 143 HA3 0.29 0.21 0.95 -0.51 4.01 4.94 1z1iA1 SER 144 H 0.45 0.45 -0.11 -0.55 8.46 8.71 1z1iA1 SER 144 HA -0.39 0.45 0.53 -0.75 4.49 4.33 1z1iA1 SER 144 HB2 0.09 -0.04 0.12 -0.04 3.95 4.09 1z1iA1 SER 144 HB3 0.27 -0.20 0.19 -0.04 3.93 4.15 1z1iA1 CYS 145 H 0.24 -0.02 -0.32 -0.55 8.50 7.86 1z1iA1 CYS 145 HA 0.23 -0.03 0.24 -0.75 4.58 4.27 1z1iA1 CYS 145 HB2 0.14 -0.04 0.06 -0.04 2.97 3.10 1z1iA1 CYS 145 HB3 0.08 0.07 0.02 -0.04 2.97 3.09 1z1iA1 GLY 146 H -0.03 0.26 0.31 -0.55 8.43 8.43 1z1iA1 GLY 146 HA2 -0.16 -0.07 0.39 -0.51 4.01 3.66 1z1iA1 GLY 146 HA3 -0.07 0.35 0.91 -0.51 4.01 4.68 1z1iA1 SER 147 H 0.08 0.43 0.10 -0.55 8.46 8.52 1z1iA1 SER 147 HA 0.01 0.08 0.43 -0.75 4.49 4.26 1z1iA1 SER 147 HB2 0.31 -0.17 -0.02 -0.04 3.95 4.03 1z1iA1 SER 147 HB3 0.08 0.18 0.01 -0.04 3.93 4.16 1z1iA1 VAL 148 H 0.10 0.20 0.21 -0.55 8.24 8.20 1z1iA1 VAL 148 HA 0.13 0.25 1.16 -0.75 4.13 4.92 1z1iA1 VAL 148 HB 0.21 0.12 0.19 -0.04 2.12 2.60 1z1iA1 VAL 148 HG13 -0.11 0.01 -0.13 -0.04 0.97 0.69 1z1iA1 VAL 148 HG23 0.16 -0.03 -0.08 -0.04 0.95 0.96 1z1iA1 GLY 149 H 0.25 0.66 0.39 -0.55 8.43 9.19 1z1iA1 GLY 149 HA2 0.42 0.23 1.01 -0.51 4.01 5.15 1z1iA1 GLY 149 HA3 0.06 -0.07 0.31 -0.51 4.01 3.80 1z1iA1 PHE 150 H -0.03 0.44 0.40 -0.55 8.34 8.61 1z1iA1 PHE 150 HA -0.08 0.10 0.69 -0.75 4.62 4.57 1z1iA1 PHE 150 HB2 -0.37 -0.03 0.07 -0.04 3.15 2.79 1z1iA1 PHE 150 HB3 -0.23 0.15 -0.02 -0.04 3.06 2.92 1z1iA1 PHE 150 HD2 -0.09 -0.06 -0.48 -0.04 7.28 6.61 1z1iA1 PHE 150 HE2 0.01 0.01 -0.21 -0.04 7.38 7.15 1z1iA1 PHE 150 HZ 0.01 -0.01 -0.27 -0.04 7.32 7.01 1z1iA1 ASN 151 H -0.11 0.44 0.38 -0.55 8.53 8.69 1z1iA1 ASN 151 HA -0.96 0.07 0.83 -0.75 4.76 3.94 1z1iA1 ASN 151 HB2 -0.16 -0.01 0.05 -0.04 2.88 2.73 1z1iA1 ASN 151 HB3 -0.23 0.03 0.19 -0.04 2.79 2.74 1z1iA1 ASN 151 HD21 0.07 0.01 -0.10 -0.04 7.03 6.97 1z1iA1 ASN 151 HD22 -0.02 0.03 -0.08 -0.04 7.74 7.64 1z1iA1 ILE 152 H -1.84 0.19 0.24 -0.55 8.25 6.30 1z1iA1 ILE 152 HA -0.22 0.35 1.04 -0.75 4.18 4.60 1z1iA1 ILE 152 HB 0.06 0.02 0.04 -0.04 1.89 1.98 1z1iA1 ILE 152 HG12 -0.61 -0.14 -0.45 -0.04 1.49 0.26 1z1iA1 ILE 152 HG13 0.08 0.05 -0.08 -0.04 1.21 1.22 1z1iA1 ILE 152 HG23 0.09 -0.08 0.11 -0.04 0.93 1.01 1z1iA1 ILE 152 HD13 -0.05 0.10 -0.03 -0.04 0.88 0.86 1z1iA1 ASP 153 H 0.03 0.15 0.18 -0.55 8.40 8.22 1z1iA1 ASP 153 HA 0.12 0.07 0.44 -0.75 4.63 4.51 1z1iA1 ASP 153 HB2 0.02 0.06 0.04 -0.04 2.71 2.80 1z1iA1 ASP 153 HB3 0.05 -0.00 0.18 -0.04 2.70 2.89 1z1iA1 TYR 154 H 0.19 0.00 0.07 -0.55 8.29 8.00 1z1iA1 TYR 154 HA 0.04 -0.01 0.32 -0.75 4.56 4.15 1z1iA1 TYR 154 HB2 0.05 -0.06 0.09 -0.04 3.06 3.11 1z1iA1 TYR 154 HB3 0.03 0.05 0.15 -0.04 2.98 3.18 1z1iA1 TYR 154 HD2 0.02 -0.02 0.05 -0.04 7.15 7.16 1z1iA1 TYR 154 HE2 0.02 -0.02 0.01 -0.04 6.85 6.81 1z1iA1 ASP 155 HA -0.14 -0.04 0.40 -0.75 4.63 4.10 1z1iA1 ASP 155 HB2 -0.02 0.43 0.61 -0.04 2.71 3.68 1z1iA1 ASP 155 HB3 -0.07 -0.12 0.10 -0.04 2.70 2.57 1z1iA1 CYS 156 H -0.00 0.02 -0.98 -0.55 8.50 6.99 1z1iA1 CYS 156 HA -0.03 0.33 0.87 -0.75 4.58 5.00 1z1iA1 CYS 156 HB2 -0.03 0.05 -0.57 -0.04 2.97 2.38 1z1iA1 CYS 156 HB3 -0.02 -0.08 -0.16 -0.04 2.97 2.67 1z1iA1 VAL 157 H -0.02 0.78 0.19 -0.55 8.24 8.64 1z1iA1 VAL 157 HA -0.14 0.15 0.83 -0.75 4.13 4.20 1z1iA1 VAL 157 HB -0.18 0.14 0.14 -0.04 2.12 2.18 1z1iA1 VAL 157 HG13 -0.91 -0.02 -0.22 -0.04 0.97 -0.22 1z1iA1 VAL 157 HG23 -0.14 -0.02 -0.10 -0.04 0.95 0.65 1z1iA1 SER 158 H -0.14 0.47 0.20 -0.55 8.46 8.45 1z1iA1 SER 158 HA 0.07 0.09 0.84 -0.75 4.49 4.73 1z1iA1 SER 158 HB2 0.03 -0.04 -0.12 -0.04 3.95 3.78 1z1iA1 SER 158 HB3 -0.02 0.05 -0.13 -0.04 3.93 3.79 1z1iA1 PHE 159 H 0.33 0.60 0.24 -0.55 8.34 8.95 1z1iA1 PHE 159 HA 0.08 0.18 0.78 -0.75 4.62 4.90 1z1iA1 PHE 159 HB2 0.20 0.07 0.30 -0.04 3.15 3.68 1z1iA1 PHE 159 HB3 -0.18 -0.02 0.01 -0.04 3.06 2.83 1z1iA1 PHE 159 HD2 0.07 0.12 0.05 -0.04 7.28 7.48 1z1iA1 PHE 159 HE2 -0.22 0.02 -0.07 -0.04 7.38 7.07 1z1iA1 PHE 159 HZ -0.20 0.03 -0.08 -0.04 7.32 7.03 1z1iA1 CYS 160 H 0.11 0.55 0.24 -0.55 8.50 8.85 1z1iA1 CYS 160 HA 0.04 0.17 0.89 -0.75 4.58 4.93 1z1iA1 CYS 160 HB2 0.02 -0.17 0.02 -0.04 2.97 2.80 1z1iA1 CYS 160 HB3 0.02 -0.02 -0.17 -0.04 2.97 2.76 1z1iA1 TYR 161 H 0.16 -0.01 0.12 -0.55 8.29 8.01 1z1iA1 TYR 161 HA 0.14 0.40 0.46 -0.75 4.56 4.80 1z1iA1 TYR 161 HB2 -0.63 -0.11 -0.40 -0.04 3.06 1.88 1z1iA1 TYR 161 HB3 -0.45 0.12 0.06 -0.04 2.98 2.66 1z1iA1 TYR 161 HD2 0.05 -0.00 -0.38 -0.04 7.15 6.77 1z1iA1 TYR 161 HE2 0.12 -0.05 -0.31 -0.04 6.85 6.58 1z1iA1 MET 162 H -0.70 0.23 0.28 -0.55 8.47 7.73 1z1iA1 MET 162 HA -0.21 0.37 0.75 -0.75 4.52 4.67 1z1iA1 MET 162 HB2 -0.28 -0.00 -0.23 -0.04 2.15 1.59 1z1iA1 MET 162 HB3 -0.31 -0.13 -0.06 -0.04 2.03 1.49 1z1iA1 MET 162 HG2 -0.42 0.00 -0.19 -0.04 2.63 1.98 1z1iA1 MET 162 HG3 -0.21 0.26 -0.11 -0.04 2.56 2.46 1z1iA1 MET 162 HE3 -0.15 0.07 -0.10 -0.04 2.10 1.89 1z1iA1 HIS 163 H -0.06 0.64 0.08 -0.55 8.41 8.52 1z1iA1 HIS 163 HA -0.37 0.05 0.53 -0.75 4.63 4.09 1z1iA1 HIS 163 HB2 0.09 0.04 -0.08 -0.04 3.26 3.27 1z1iA1 HIS 163 HB3 -0.01 -0.12 0.04 -0.04 3.20 3.06 1z1iA1 HIS 163 HD2 0.06 -0.07 -0.34 -0.04 6.97 6.57 1z1iA1 HIS 163 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.62 1z1iA1 HIS 164 H -0.49 0.43 0.34 -0.55 8.41 8.14 1z1iA1 HIS 164 HA -0.07 0.17 1.03 -0.75 4.63 5.00 1z1iA1 HIS 164 HB2 -0.22 0.05 0.19 -0.04 3.26 3.23 1z1iA1 HIS 164 HB3 0.14 -0.02 -0.02 -0.04 3.20 3.25 1z1iA1 HIS 164 HD2 -0.57 0.09 -0.04 -0.04 6.97 6.41 1z1iA1 HIS 164 HE1 -0.16 0.15 -0.00 -0.04 7.75 7.70 1z1iA1 MET 165 H -0.11 0.42 0.29 -0.55 8.47 8.51 1z1iA1 MET 165 HA -0.04 0.26 1.01 -0.75 4.52 5.00 1z1iA1 MET 165 HB2 0.05 -0.04 -0.06 -0.04 2.15 2.06 1z1iA1 MET 165 HB3 0.01 0.07 -0.06 -0.04 2.03 2.00 1z1iA1 MET 165 HG2 0.25 -0.13 -0.22 -0.04 2.63 2.48 1z1iA1 MET 165 HG3 0.11 0.10 -0.13 -0.04 2.56 2.60 1z1iA1 MET 165 HE3 -0.02 -0.02 -0.42 -0.04 2.10 1.60 1z1iA1 GLU 166 H 0.01 0.29 0.09 -0.55 8.60 8.44 1z1iA1 GLU 166 HA -0.07 0.27 0.92 -0.75 4.29 4.66 1z1iA1 GLU 166 HB2 0.22 -0.05 -0.09 -0.04 2.09 2.13 1z1iA1 GLU 166 HB3 0.06 -0.04 0.08 -0.04 1.99 2.05 1z1iA1 GLU 166 HG2 -0.09 0.11 -0.23 -0.04 2.34 2.09 1z1iA1 GLU 166 HG3 -0.40 0.09 -0.21 -0.04 2.34 1.78 1z1iA1 LEU 167 H -0.12 0.34 0.05 -0.55 8.37 8.09 1z1iA1 LEU 167 HA -0.03 0.22 0.44 -0.75 4.35 4.22 1z1iA1 LEU 167 HB2 -0.07 -0.17 -0.01 -0.04 1.64 1.36 1z1iA1 LEU 167 HB3 -0.02 0.05 0.00 -0.04 1.64 1.63 1z1iA1 LEU 167 HG -0.18 0.01 -0.17 -0.04 1.64 1.26 1z1iA1 LEU 167 HD13 -0.13 -0.00 -0.21 -0.04 0.93 0.55 1z1iA1 LEU 167 HD23 -0.13 0.01 -0.13 -0.04 0.89 0.61 1z1iA1 PRO 168 HA -0.00 0.12 0.42 -0.51 4.44 4.47 1z1iA1 PRO 168 HB2 0.01 -0.01 -0.00 -0.04 2.28 2.24 1z1iA1 PRO 168 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1z1iA1 PRO 168 HG2 0.01 0.10 0.03 -0.04 2.03 2.12 1z1iA1 PRO 168 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1z1iA1 PRO 168 HD2 0.01 0.08 0.13 -0.04 3.68 3.86 1z1iA1 PRO 168 HD3 0.00 0.21 0.20 -0.04 3.65 4.02 1z1iA1 THR 169 H -0.02 -0.06 -0.85 -0.55 8.28 6.81 1z1iA1 THR 169 HA -0.00 0.15 0.51 -0.75 4.39 4.30 1z1iA1 THR 169 HB -0.02 -0.09 -0.07 -0.04 4.32 4.10 1z1iA1 THR 169 HG23 0.01 0.02 0.08 -0.04 1.22 1.28 1z1iA1 GLY 170 H -0.04 0.75 -0.35 -0.55 8.43 8.25 1z1iA1 GLY 170 HA2 -0.06 0.04 0.25 -0.51 4.01 3.74 1z1iA1 GLY 170 HA3 -0.03 0.07 0.41 -0.51 4.01 3.96 1z1iA1 VAL 171 H -0.11 -0.07 -0.38 -0.55 8.24 7.13 1z1iA1 VAL 171 HA -0.18 0.23 0.79 -0.75 4.13 4.22 1z1iA1 VAL 171 HB -0.03 -0.07 0.09 -0.04 2.12 2.07 1z1iA1 VAL 171 HG13 -0.01 0.04 -0.10 -0.04 0.97 0.86 1z1iA1 VAL 171 HG23 -0.07 -0.03 -0.16 -0.04 0.95 0.66 1z1iA1 HIS 172 H 0.06 0.38 0.32 -0.55 8.41 8.62 1z1iA1 HIS 172 HA 0.05 0.27 1.24 -0.75 4.63 5.43 1z1iA1 HIS 172 HB2 0.03 0.00 0.11 -0.04 3.26 3.36 1z1iA1 HIS 172 HB3 0.10 0.02 0.00 -0.04 3.20 3.28 1z1iA1 HIS 172 HD2 0.16 -0.12 0.22 -0.04 6.97 7.18 1z1iA1 HIS 172 HE1 0.22 0.15 -0.05 -0.04 7.75 8.03 1z1iA1 ALA 173 H 0.02 0.66 0.31 -0.55 8.40 8.84 1z1iA1 ALA 173 HA 0.09 0.20 0.88 -0.75 4.34 4.76 1z1iA1 ALA 173 HB3 -0.16 0.02 -0.04 -0.04 1.41 1.18 1z1iA1 GLY 174 H 0.20 0.30 0.17 -0.55 8.43 8.56 1z1iA1 GLY 174 HA2 -0.37 0.01 0.71 -0.51 4.01 3.86 1z1iA1 GLY 174 HA3 -0.50 0.20 0.42 -0.51 4.01 3.63 1z1iA1 THR 175 H -0.41 0.40 0.31 -0.55 8.28 8.03 1z1iA1 THR 175 HA -0.38 0.19 0.95 -0.75 4.39 4.40 1z1iA1 THR 175 HB -0.36 0.01 -0.33 -0.04 4.32 3.61 1z1iA1 THR 175 HG23 -1.12 -0.00 -0.58 -0.04 1.22 -0.52 1z1iA1 ASP 176 H -0.50 0.43 0.20 -0.55 8.40 7.98 1z1iA1 ASP 176 HA -0.09 -0.16 0.65 -0.75 4.63 4.27 1z1iA1 ASP 176 HB2 -0.16 0.02 0.08 -0.04 2.71 2.61 1z1iA1 ASP 176 HB3 -0.31 0.06 0.13 -0.04 2.70 2.54 1z1iA1 LEU 177 H -0.36 0.26 0.03 -0.55 8.37 7.75 1z1iA1 LEU 177 HA -0.51 0.23 0.75 -0.75 4.35 4.07 1z1iA1 LEU 177 HB2 -1.81 0.03 0.10 -0.04 1.64 -0.08 1z1iA1 LEU 177 HB3 -2.23 0.03 0.16 -0.04 1.64 -0.44 1z1iA1 LEU 177 HG -0.60 0.03 -0.27 -0.04 1.64 0.76 1z1iA1 LEU 177 HD13 -0.29 -0.00 -0.35 -0.04 0.93 0.24 1z1iA1 LEU 177 HD23 -0.99 0.02 -0.06 -0.04 0.89 -0.18 1z1iA1 GLU 178 H -0.23 0.03 -0.65 -0.55 8.60 7.22 1z1iA1 GLU 178 HA -0.04 0.25 0.72 -0.75 4.29 4.47 1z1iA1 GLU 178 HB2 -0.08 -0.07 -0.06 -0.04 2.09 1.85 1z1iA1 GLU 178 HB3 -0.02 0.05 0.09 -0.04 1.99 2.07 1z1iA1 GLU 178 HG2 0.11 0.13 -0.17 -0.04 2.34 2.37 1z1iA1 GLU 178 HG3 0.00 -0.10 -0.27 -0.04 2.34 1.94 1z1iA1 GLY 179 H -0.18 0.24 -0.15 -0.55 8.43 7.80 1z1iA1 GLY 179 HA2 -0.09 0.05 0.15 -0.51 4.01 3.61 1z1iA1 GLY 179 HA3 -0.06 0.25 0.48 -0.51 4.01 4.18 1z1iA1 LYS 180 H -0.17 -0.06 -0.34 -0.55 8.42 7.29 1z1iA1 LYS 180 HA -0.03 0.13 0.76 -0.75 4.32 4.42 1z1iA1 LYS 180 HB2 -0.17 -0.14 0.04 -0.04 1.87 1.55 1z1iA1 LYS 180 HB3 -0.10 0.17 -0.04 -0.04 1.79 1.78 1z1iA1 LYS 180 HG2 -0.05 0.04 -0.04 -0.04 1.46 1.37 1z1iA1 LYS 180 HG3 -0.07 0.07 -0.21 -0.04 1.46 1.21 1z1iA1 LYS 180 HD2 -0.06 -0.07 -0.06 -0.04 1.69 1.46 1z1iA1 LYS 180 HD3 -0.06 0.04 -0.03 -0.04 1.68 1.58 1z1iA1 LYS 180 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 1z1iA1 LYS 180 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1z1iA1 PHE 181 H 0.20 0.13 0.20 -0.55 8.34 8.32 1z1iA1 PHE 181 HA -0.13 0.14 0.56 -0.75 4.62 4.44 1z1iA1 PHE 181 HB2 -0.05 -0.05 0.19 -0.04 3.15 3.20 1z1iA1 PHE 181 HB3 0.08 0.36 -0.07 -0.04 3.06 3.40 1z1iA1 PHE 181 HD2 -0.06 0.03 -0.03 -0.04 7.28 7.18 1z1iA1 PHE 181 HE2 -0.24 -0.05 -0.13 -0.04 7.38 6.92 1z1iA1 PHE 181 HZ -0.21 -0.05 -0.14 -0.04 7.32 6.88 1z1iA1 TYR 182 H 0.23 0.35 0.33 -0.55 8.29 8.64 1z1iA1 TYR 182 HA 0.12 -0.02 0.60 -0.75 4.56 4.51 1z1iA1 TYR 182 HB2 0.23 0.02 0.15 -0.04 3.06 3.42 1z1iA1 TYR 182 HB3 0.31 0.01 -0.01 -0.04 2.98 3.25 1z1iA1 TYR 182 HD2 0.15 0.05 -0.21 -0.04 7.15 7.10 1z1iA1 TYR 182 HE2 0.06 0.05 -0.33 -0.04 6.85 6.59 1z1iA1 GLY 183 H -0.06 0.01 0.16 -0.55 8.43 7.99 1z1iA1 GLY 183 HA2 -0.51 -0.06 0.32 -0.51 4.01 3.24 1z1iA1 GLY 183 HA3 0.00 0.14 0.45 -0.51 4.01 4.09 1z1iA1 PRO 184 HA -0.18 0.07 0.40 -0.51 4.44 4.21 1z1iA1 PRO 184 HB2 -0.36 -0.17 0.23 -0.04 2.28 1.94 1z1iA1 PRO 184 HB3 -0.26 0.01 0.15 -0.04 2.02 1.87 1z1iA1 PRO 184 HG2 -1.54 0.06 0.09 -0.04 2.03 0.60 1z1iA1 PRO 184 HG3 -0.49 -0.00 0.12 -0.04 2.03 1.61 1z1iA1 PRO 184 HD2 -0.48 0.18 0.17 -0.04 3.68 3.50 1z1iA1 PRO 184 HD3 -0.30 0.06 0.16 -0.04 3.65 3.52 1z1iA1 PHE 185 H -0.47 -0.02 0.09 -0.55 8.34 7.38 1z1iA1 PHE 185 HA -0.11 -0.05 0.40 -0.75 4.62 4.10 1z1iA1 PHE 185 HB2 0.05 0.25 -0.12 -0.04 3.15 3.29 1z1iA1 PHE 185 HB3 -0.04 -0.05 0.00 -0.04 3.06 2.93 1z1iA1 PHE 185 HD2 0.09 0.16 -0.14 -0.04 7.28 7.35 1z1iA1 PHE 185 HE2 0.10 0.25 0.05 -0.04 7.38 7.74 1z1iA1 PHE 185 HZ 0.08 0.04 0.03 -0.04 7.32 7.42 1z1iA1 VAL 186 H -0.09 0.30 0.21 -0.55 8.24 8.11 1z1iA1 VAL 186 HA -0.69 0.18 0.79 -0.75 4.13 3.65 1z1iA1 VAL 186 HB -0.14 -0.00 0.01 -0.04 2.12 1.95 1z1iA1 VAL 186 HG13 -0.15 -0.01 -0.29 -0.04 0.97 0.49 1z1iA1 VAL 186 HG23 -0.06 -0.04 -0.03 -0.04 0.95 0.78 1z1iA1 ASP 187 H -0.33 0.16 0.08 -0.55 8.40 7.76 1z1iA1 ASP 187 HA 0.11 0.09 0.37 -0.75 4.63 4.46 1z1iA1 ASP 187 HB2 0.32 0.01 0.22 -0.04 2.71 3.22 1z1iA1 ASP 187 HB3 0.34 -0.00 0.11 -0.04 2.70 3.11 1z1iA1 ARG 188 H -0.03 0.72 -0.59 -0.55 8.46 8.00 1z1iA1 ARG 188 HA 0.04 0.21 1.09 -0.75 4.34 4.92 1z1iA1 ARG 188 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.85 1z1iA1 ARG 188 HB3 0.00 0.10 0.04 -0.04 1.80 1.91 1z1iA1 ARG 188 HG2 0.07 0.10 -0.05 -0.04 1.67 1.75 1z1iA1 ARG 188 HG3 0.04 -0.14 -0.17 -0.04 1.67 1.36 1z1iA1 ARG 188 HD2 -0.00 0.23 0.23 -0.04 3.22 3.64 1z1iA1 ARG 188 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 1z1iA1 GLN 189 H -0.01 0.36 0.11 -0.55 8.47 8.38 1z1iA1 GLN 189 HA -0.01 0.06 0.41 -0.75 4.36 4.07 1z1iA1 GLN 189 HB2 -0.02 -0.07 -0.17 -0.04 2.15 1.84 1z1iA1 GLN 189 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1z1iA1 GLN 189 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.33 1z1iA1 GLN 189 HG3 -0.01 0.05 0.10 -0.04 2.39 2.49 1z1iA1 GLN 189 HE21 -0.06 -0.00 -0.03 -0.04 6.97 6.85 1z1iA1 GLN 189 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.57 1z1iA1 THR 190 H 0.00 0.32 -1.09 -0.55 8.28 6.95 1z1iA1 THR 190 HA 0.00 0.13 0.85 -0.75 4.39 4.61 1z1iA1 THR 190 HB -0.00 -0.28 0.16 -0.04 4.32 4.16 1z1iA1 THR 190 HG23 -0.01 -0.05 -0.15 -0.04 1.22 0.97 1z1iA1 ALA 191 H 0.00 0.05 0.10 -0.55 8.40 8.00 1z1iA1 ALA 191 HA 0.01 0.08 0.38 -0.75 4.34 4.05 1z1iA1 ALA 191 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 1z1iA1 GLN 192 H 0.02 0.05 0.14 -0.55 8.47 8.14 1z1iA1 GLN 192 HA 0.06 -0.10 0.34 -0.75 4.36 3.91 1z1iA1 GLN 192 HB2 0.06 0.27 0.38 -0.04 2.15 2.81 1z1iA1 GLN 192 HB3 0.17 -0.13 0.16 -0.04 2.02 2.18 1z1iA1 GLN 192 HG2 0.09 -0.28 0.00 -0.04 2.40 2.17 1z1iA1 GLN 192 HG3 0.03 0.53 -0.20 -0.04 2.39 2.71 1z1iA1 GLN 192 HE21 0.02 -0.14 0.12 -0.04 6.97 6.93 1z1iA1 GLN 192 HE22 0.02 0.37 0.26 -0.04 7.69 8.30 1z1iA1 ALA 193 H 0.16 0.28 0.25 -0.55 8.40 8.54 1z1iA1 ALA 193 HA 0.08 0.15 0.57 -0.75 4.34 4.39 1z1iA1 ALA 193 HB3 0.05 0.02 -0.05 -0.04 1.41 1.38 1z1iA1 ALA 194 H 0.09 0.20 0.03 -0.55 8.40 8.17 1z1iA1 ALA 194 HA 0.27 0.21 1.00 -0.75 4.34 5.06 1z1iA1 ALA 194 HB3 0.09 0.01 0.03 -0.04 1.41 1.49 1z1iA1 GLY 195 H 0.10 0.12 -0.02 -0.55 8.43 8.08 1z1iA1 GLY 195 HA2 0.04 -0.04 0.30 -0.51 4.01 3.80 1z1iA1 GLY 195 HA3 0.05 0.04 0.33 -0.51 4.01 3.91 1z1iA1 THR 196 H 0.03 0.02 0.15 -0.55 8.28 7.93 1z1iA1 THR 196 HA 0.03 0.06 0.41 -0.75 4.39 4.13 1z1iA1 THR 196 HB 0.02 0.09 -0.00 -0.04 4.32 4.39 1z1iA1 THR 196 HG23 0.02 -0.00 0.09 -0.04 1.22 1.28 1z1iA1 ASP 197 H 0.02 0.15 0.21 -0.55 8.40 8.23 1z1iA1 ASP 197 HA 0.02 0.05 0.99 -0.75 4.63 4.93 1z1iA1 ASP 197 HB2 0.02 0.06 0.01 -0.04 2.71 2.76 1z1iA1 ASP 197 HB3 0.00 0.02 0.13 -0.04 2.70 2.81 1z1iA1 THR 198 H -0.02 -0.05 0.15 -0.55 8.28 7.81 1z1iA1 THR 198 HA -0.04 0.33 0.65 -0.75 4.39 4.57 1z1iA1 THR 198 HB -0.04 -0.09 0.01 -0.04 4.32 4.15 1z1iA1 THR 198 HG23 -0.04 -0.09 -0.12 -0.04 1.22 0.93 1z1iA1 THR 199 H -0.20 0.17 0.34 -0.55 8.28 8.04 1z1iA1 THR 199 HA -0.21 0.18 0.95 -0.75 4.39 4.56 1z1iA1 THR 199 HB -1.32 -0.11 0.05 -0.04 4.32 2.90 1z1iA1 THR 199 HG23 -0.40 -0.02 -0.11 -0.04 1.22 0.66 1z1iA1 ILE 200 H -0.15 0.28 0.12 -0.55 8.25 7.96 1z1iA1 ILE 200 HA -0.07 0.09 0.56 -0.75 4.18 4.00 1z1iA1 ILE 200 HB -0.04 0.04 0.23 -0.04 1.89 2.08 1z1iA1 ILE 200 HG12 -0.06 -0.00 -0.01 -0.04 1.49 1.38 1z1iA1 ILE 200 HG13 -0.09 0.01 0.12 -0.04 1.21 1.21 1z1iA1 ILE 200 HG23 -0.01 -0.05 0.02 -0.04 0.93 0.85 1z1iA1 ILE 200 HD13 -0.06 0.06 0.03 -0.04 0.88 0.87 1z1iA1 THR 201 H -0.04 0.43 0.31 -0.55 8.28 8.44 1z1iA1 THR 201 HA 0.29 0.07 0.24 -0.75 4.39 4.24 1z1iA1 THR 201 HB 0.05 -0.07 0.04 -0.04 4.32 4.30 1z1iA1 THR 201 HG23 0.32 -0.01 -0.21 -0.04 1.22 1.29 1z1iA1 LEU 202 H -0.07 0.10 -0.20 -0.55 8.37 7.66 1z1iA1 LEU 202 HA 0.06 0.04 0.36 -0.75 4.35 4.06 1z1iA1 LEU 202 HB2 -0.08 -0.04 0.08 -0.04 1.64 1.56 1z1iA1 LEU 202 HB3 0.02 -0.00 0.08 -0.04 1.64 1.69 1z1iA1 LEU 202 HG 0.11 0.05 -0.22 -0.04 1.64 1.54 1z1iA1 LEU 202 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 1z1iA1 LEU 202 HD23 0.23 -0.00 0.01 -0.04 0.89 1.08 1z1iA1 ASN 203 H 0.05 0.12 -0.13 -0.55 8.53 8.03 1z1iA1 ASN 203 HA 0.15 0.15 0.41 -0.75 4.76 4.72 1z1iA1 ASN 203 HB2 0.03 0.09 0.08 -0.04 2.88 3.04 1z1iA1 ASN 203 HB3 0.08 -0.23 -0.11 -0.04 2.79 2.48 1z1iA1 ASN 203 HD21 -0.00 0.26 -0.04 -0.04 7.03 7.21 1z1iA1 ASN 203 HD22 -0.03 0.18 -0.13 -0.04 7.74 7.72 1z1iA1 VAL 204 H 0.13 0.37 -0.30 -0.55 8.24 7.89 1z1iA1 VAL 204 HA 0.26 0.10 0.20 -0.75 4.13 3.94 1z1iA1 VAL 204 HB 0.29 0.12 0.01 -0.04 2.12 2.50 1z1iA1 VAL 204 HG13 0.31 -0.02 -0.21 -0.04 0.97 1.01 1z1iA1 VAL 204 HG23 0.18 0.01 -0.28 -0.04 0.95 0.82 1z1iA1 LEU 205 H 0.18 0.53 -0.08 -0.55 8.37 8.45 1z1iA1 LEU 205 HA 0.11 0.04 0.36 -0.75 4.35 4.10 1z1iA1 LEU 205 HB2 0.13 0.09 0.12 -0.04 1.64 1.94 1z1iA1 LEU 205 HB3 0.17 -0.06 -0.05 -0.04 1.64 1.66 1z1iA1 LEU 205 HG 0.11 0.10 -0.02 -0.04 1.64 1.78 1z1iA1 LEU 205 HD13 0.02 -0.04 -0.14 -0.04 0.93 0.73 1z1iA1 LEU 205 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 1z1iA1 ALA 206 H 0.19 0.57 -0.21 -0.55 8.40 8.41 1z1iA1 ALA 206 HA 0.15 -0.00 0.43 -0.75 4.34 4.17 1z1iA1 ALA 206 HB3 0.14 0.04 -0.05 -0.04 1.41 1.49 1z1iA1 TRP 207 H 0.37 0.59 -0.10 -0.55 7.97 8.29 1z1iA1 TRP 207 HA -0.08 0.02 0.41 -0.75 4.62 4.21 1z1iA1 TRP 207 HB2 0.15 0.05 0.19 -0.04 3.23 3.59 1z1iA1 TRP 207 HB3 0.04 0.18 0.24 -0.04 3.23 3.65 1z1iA1 TRP 207 HD1 -0.07 0.00 0.01 -0.04 7.22 7.12 1z1iA1 TRP 207 HE1 0.05 0.08 -0.02 -0.04 10.20 10.26 1z1iA1 TRP 207 HE3 -0.03 0.16 0.02 -0.04 7.59 7.70 1z1iA1 TRP 207 HZ2 0.02 0.20 -0.03 -0.04 7.44 7.58 1z1iA1 TRP 207 HZ3 -0.06 -0.01 -0.08 -0.04 7.13 6.94 1z1iA1 TRP 207 HH2 -0.01 0.10 -0.13 -0.04 7.19 7.10 1z1iA1 LEU 208 H 0.10 0.46 -0.24 -0.55 8.37 8.14 1z1iA1 LEU 208 HA -0.74 0.01 0.30 -0.75 4.35 3.17 1z1iA1 LEU 208 HB2 -0.07 0.06 0.12 -0.04 1.64 1.71 1z1iA1 LEU 208 HB3 -0.18 0.02 -0.08 -0.04 1.64 1.36 1z1iA1 LEU 208 HG -0.76 0.01 -0.08 -0.04 1.64 0.77 1z1iA1 LEU 208 HD13 -0.55 -0.00 -0.10 -0.04 0.93 0.23 1z1iA1 LEU 208 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.62 1z1iA1 TYR 209 H 0.12 0.39 -0.22 -0.55 8.29 8.03 1z1iA1 TYR 209 HA -0.07 0.03 0.36 -0.75 4.56 4.12 1z1iA1 TYR 209 HB2 -0.07 0.12 0.15 -0.04 3.06 3.22 1z1iA1 TYR 209 HB3 -0.09 0.00 -0.05 -0.04 2.98 2.80 1z1iA1 TYR 209 HD2 -0.05 0.24 -0.01 -0.04 7.15 7.29 1z1iA1 TYR 209 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.72 1z1iA1 ALA 210 H -0.11 0.41 -0.35 -0.55 8.40 7.81 1z1iA1 ALA 210 HA -0.31 0.04 0.38 -0.75 4.34 3.69 1z1iA1 ALA 210 HB3 -0.78 0.05 0.12 -0.04 1.41 0.76 1z1iA1 ALA 211 H -0.56 0.72 -0.00 -0.55 8.40 8.01 1z1iA1 ALA 211 HA -0.31 -0.06 0.22 -0.75 4.34 3.43 1z1iA1 ALA 211 HB3 -0.67 -0.03 0.04 -0.04 1.41 0.70 1z1iA1 VAL 212 H -0.13 0.20 -1.03 -0.55 8.24 6.73 1z1iA1 VAL 212 HA -0.05 0.35 0.72 -0.75 4.13 4.38 1z1iA1 VAL 212 HB -0.09 0.13 0.23 -0.04 2.12 2.34 1z1iA1 VAL 212 HG13 -0.14 -0.03 -0.11 -0.04 0.97 0.65 1z1iA1 VAL 212 HG23 -0.15 0.03 -0.05 -0.04 0.95 0.74 1z1iA1 ILE 213 H -0.09 0.59 0.21 -0.55 8.25 8.41 1z1iA1 ILE 213 HA -0.05 -0.02 0.36 -0.75 4.18 3.71 1z1iA1 ILE 213 HB -0.11 0.08 0.09 -0.04 1.89 1.91 1z1iA1 ILE 213 HG12 -0.02 -0.05 0.06 -0.04 1.49 1.43 1z1iA1 ILE 213 HG13 -0.04 0.28 0.12 -0.04 1.21 1.52 1z1iA1 ILE 213 HG23 -0.04 -0.02 0.08 -0.04 0.93 0.91 1z1iA1 ILE 213 HD13 -0.04 -0.03 -0.02 -0.04 0.88 0.74 1z1iA1 ASN 214 H -0.10 0.22 -1.05 -0.55 8.53 7.06 1z1iA1 ASN 214 HA -0.04 0.17 0.89 -0.75 4.76 5.02 1z1iA1 ASN 214 HB2 -0.10 0.01 -0.09 -0.04 2.88 2.66 1z1iA1 ASN 214 HB3 -0.03 -0.16 0.07 -0.04 2.79 2.63 1z1iA1 ASN 214 HD21 -0.08 0.08 -0.23 -0.04 7.03 6.76 1z1iA1 ASN 214 HD22 -0.15 0.10 -0.30 -0.04 7.74 7.34 1z1iA1 GLY 215 H -0.04 0.35 -0.18 -0.55 8.43 8.01 1z1iA1 GLY 215 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 1z1iA1 GLY 215 HA3 -0.01 -0.06 0.71 -0.51 4.01 4.15 1z1iA1 ASP 216 H 0.03 0.06 0.20 -0.55 8.40 8.15 1z1iA1 ASP 216 HA 0.16 -0.12 0.33 -0.75 4.63 4.25 1z1iA1 ASP 216 HB2 0.10 0.33 0.20 -0.04 2.71 3.31 1z1iA1 ASP 216 HB3 0.31 -0.07 0.12 -0.04 2.70 3.01 1z1iA1 ARG 217 H 0.03 0.03 0.01 -0.55 8.46 7.98 1z1iA1 ARG 217 HA -0.75 0.17 0.77 -0.75 4.34 3.78 1z1iA1 ARG 217 HB2 -0.32 -0.03 0.14 -0.04 1.90 1.66 1z1iA1 ARG 217 HB3 -0.21 0.20 -0.06 -0.04 1.80 1.69 1z1iA1 ARG 217 HG2 -0.07 -0.07 -0.07 -0.04 1.67 1.42 1z1iA1 ARG 217 HG3 -0.11 -0.01 -0.19 -0.04 1.67 1.32 1z1iA1 ARG 217 HD2 -0.14 0.01 -0.02 -0.04 3.22 3.03 1z1iA1 ARG 217 HD3 -0.10 0.06 -0.03 -0.04 3.22 3.11 1z1iA1 TRP 218 H 0.27 0.07 0.02 -0.55 7.97 7.79 1z1iA1 TRP 218 HA -0.13 0.13 0.42 -0.75 4.62 4.29 1z1iA1 TRP 218 HB2 -0.02 0.05 0.05 -0.04 3.23 3.27 1z1iA1 TRP 218 HB3 -0.02 -0.07 0.11 -0.04 3.23 3.21 1z1iA1 TRP 218 HD1 0.13 -0.11 0.01 -0.04 7.22 7.20 1z1iA1 TRP 218 HE1 0.06 0.35 0.01 -0.04 10.20 10.58 1z1iA1 TRP 218 HE3 0.02 -0.02 -0.17 -0.04 7.59 7.38 1z1iA1 TRP 218 HZ2 0.00 0.06 -0.20 -0.04 7.44 7.27 1z1iA1 TRP 218 HZ3 0.03 0.03 -0.01 -0.04 7.13 7.15 1z1iA1 TRP 218 HH2 0.03 0.03 0.04 -0.04 7.19 7.24 1z1iA1 PHE 219 H -1.19 0.04 -0.22 -0.55 8.34 6.41 1z1iA1 PHE 219 HA -1.19 0.10 0.35 -0.75 4.62 3.12 1z1iA1 PHE 219 HB2 -0.68 -0.04 -0.11 -0.04 3.15 2.28 1z1iA1 PHE 219 HB3 -1.53 0.04 -0.03 -0.04 3.06 1.49 1z1iA1 PHE 219 HD2 -0.84 -0.07 -0.16 -0.04 7.28 6.17 1z1iA1 PHE 219 HE2 -0.31 0.05 -0.19 -0.04 7.38 6.89 1z1iA1 PHE 219 HZ -0.35 0.21 -0.22 -0.04 7.32 6.92 1z1iA1 LEU 220 H -1.10 0.08 -0.46 -0.55 8.37 6.34 1z1iA1 LEU 220 HA -0.36 -0.07 0.34 -0.75 4.35 3.50 1z1iA1 LEU 220 HB2 -0.46 0.21 0.06 -0.04 1.64 1.41 1z1iA1 LEU 220 HB3 -0.33 -0.01 -0.06 -0.04 1.64 1.20 1z1iA1 LEU 220 HG -1.03 -0.07 -0.02 -0.04 1.64 0.48 1z1iA1 LEU 220 HD13 -0.38 0.02 0.02 -0.04 0.93 0.55 1z1iA1 LEU 220 HD23 -0.35 -0.02 -0.07 -0.04 0.89 0.41 1z1iA1 ASN 221 H -0.20 0.16 0.18 -0.55 8.53 8.13 1z1iA1 ASN 221 HA -0.23 0.17 0.74 -0.75 4.76 4.69 1z1iA1 ASN 221 HB2 -0.30 -0.17 0.12 -0.04 2.88 2.49 1z1iA1 ASN 221 HB3 -0.14 0.19 -0.13 -0.04 2.79 2.68 1z1iA1 ASN 221 HD21 0.00 0.05 -0.26 -0.04 7.03 6.78 1z1iA1 ASN 221 HD22 -0.07 0.19 -0.01 -0.04 7.74 7.82 1z1iA1 ARG 222 H -0.44 0.11 0.13 -0.55 8.46 7.71 1z1iA1 ARG 222 HA -0.19 0.09 0.41 -0.75 4.34 3.90 1z1iA1 ARG 222 HB2 -0.59 -0.05 0.13 -0.04 1.90 1.34 1z1iA1 ARG 222 HB3 -0.21 -0.02 -0.01 -0.04 1.80 1.52 1z1iA1 ARG 222 HG2 -0.18 -0.01 0.02 -0.04 1.67 1.47 1z1iA1 ARG 222 HG3 -0.17 0.03 0.01 -0.04 1.67 1.51 1z1iA1 ARG 222 HD2 -0.17 0.04 0.01 -0.04 3.22 3.06 1z1iA1 ARG 222 HD3 -0.24 -0.03 0.03 -0.04 3.22 2.94 1z1iA1 PHE 223 H -0.97 0.01 -0.04 -0.55 8.34 6.79 1z1iA1 PHE 223 HA -0.02 -0.04 0.37 -0.75 4.62 4.17 1z1iA1 PHE 223 HB2 -0.03 0.05 -0.04 -0.04 3.15 3.10 1z1iA1 PHE 223 HB3 -0.01 0.03 0.07 -0.04 3.06 3.11 1z1iA1 PHE 223 HD2 -0.02 0.03 -0.00 -0.04 7.28 7.25 1z1iA1 PHE 223 HE2 -0.01 0.03 0.01 -0.04 7.38 7.36 1z1iA1 PHE 223 HZ -0.00 0.02 0.01 -0.04 7.32 7.31 1z1iA1 THR 224 H 0.12 0.02 0.15 -0.55 8.28 8.02 1z1iA1 THR 224 HA 0.01 0.24 0.86 -0.75 4.39 4.75 1z1iA1 THR 224 HB 0.00 0.14 0.01 -0.04 4.32 4.43 1z1iA1 THR 224 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.16 1z1iA1 THR 225 H 0.01 0.24 0.12 -0.55 8.28 8.10 1z1iA1 THR 225 HA 0.04 0.03 0.39 -0.75 4.39 4.10 1z1iA1 THR 225 HB 0.03 0.01 -0.55 -0.04 4.32 3.77 1z1iA1 THR 225 HG23 0.10 -0.06 -0.22 -0.04 1.22 1.00 1z1iA1 THR 226 H 0.06 0.16 0.13 -0.55 8.28 8.08 1z1iA1 THR 226 HA 0.04 0.27 0.96 -0.75 4.39 4.90 1z1iA1 THR 226 HB 0.05 -0.20 0.09 -0.04 4.32 4.22 1z1iA1 THR 226 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 1z1iA1 LEU 227 H 0.06 0.21 0.20 -0.55 8.37 8.30 1z1iA1 LEU 227 HA 0.16 0.13 0.45 -0.75 4.35 4.33 1z1iA1 LEU 227 HB2 0.07 0.02 0.13 -0.04 1.64 1.82 1z1iA1 LEU 227 HB3 0.07 -0.01 0.13 -0.04 1.64 1.79 1z1iA1 LEU 227 HG 0.10 0.08 -0.14 -0.04 1.64 1.63 1z1iA1 LEU 227 HD13 0.17 -0.00 -0.02 -0.04 0.93 1.04 1z1iA1 LEU 227 HD23 0.08 -0.01 -0.21 -0.04 0.89 0.70 1z1iA1 ASN 228 H 0.07 0.09 -0.01 -0.55 8.53 8.13 1z1iA1 ASN 228 HA 0.06 0.15 0.50 -0.75 4.76 4.72 1z1iA1 ASN 228 HB2 0.04 0.09 0.08 -0.04 2.88 3.04 1z1iA1 ASN 228 HB3 0.04 -0.03 0.11 -0.04 2.79 2.87 1z1iA1 ASN 228 HD21 0.03 0.07 -0.04 -0.04 7.03 7.05 1z1iA1 ASN 228 HD22 0.04 -0.09 0.04 -0.04 7.74 7.69 1z1iA1 ASP 229 H 0.08 -0.10 -0.52 -0.55 8.40 7.32 1z1iA1 ASP 229 HA 0.04 0.18 0.57 -0.75 4.63 4.67 1z1iA1 ASP 229 HB2 0.05 0.03 0.05 -0.04 2.71 2.79 1z1iA1 ASP 229 HB3 0.08 -0.15 0.12 -0.04 2.70 2.70 1z1iA1 PHE 230 H 0.22 0.60 0.02 -0.55 8.34 8.62 1z1iA1 PHE 230 HA 0.02 0.11 0.48 -0.75 4.62 4.48 1z1iA1 PHE 230 HB2 0.02 0.05 -0.01 -0.04 3.15 3.17 1z1iA1 PHE 230 HB3 0.03 -0.03 0.14 -0.04 3.06 3.17 1z1iA1 PHE 230 HD2 0.03 -0.01 -0.03 -0.04 7.28 7.23 1z1iA1 PHE 230 HE2 -0.00 -0.00 -0.11 -0.04 7.38 7.23 1z1iA1 PHE 230 HZ -0.07 0.02 -0.12 -0.04 7.32 7.12 1z1iA1 ASN 231 H 0.09 0.38 -0.10 -0.55 8.53 8.35 1z1iA1 ASN 231 HA -0.28 -0.01 0.33 -0.75 4.76 4.05 1z1iA1 ASN 231 HB2 0.01 0.13 0.04 -0.04 2.88 3.01 1z1iA1 ASN 231 HB3 -0.02 0.01 0.03 -0.04 2.79 2.77 1z1iA1 ASN 231 HD21 0.11 0.17 0.11 -0.04 7.03 7.37 1z1iA1 ASN 231 HD22 0.07 -0.08 0.11 -0.04 7.74 7.79 1z1iA1 LEU 232 H -0.05 0.22 -0.81 -0.55 8.37 7.18 1z1iA1 LEU 232 HA -0.06 0.04 0.42 -0.75 4.35 4.00 1z1iA1 LEU 232 HB2 -0.02 0.02 0.10 -0.04 1.64 1.70 1z1iA1 LEU 232 HB3 -0.02 0.16 0.11 -0.04 1.64 1.85 1z1iA1 LEU 232 HG -0.04 0.01 -0.14 -0.04 1.64 1.43 1z1iA1 LEU 232 HD13 -0.03 -0.01 0.07 -0.04 0.93 0.91 1z1iA1 LEU 232 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 1z1iA1 VAL 233 H -0.13 0.46 0.02 -0.55 8.24 8.04 1z1iA1 VAL 233 HA -0.07 0.07 0.52 -0.75 4.13 3.89 1z1iA1 VAL 233 HB -0.08 0.05 0.10 -0.04 2.12 2.14 1z1iA1 VAL 233 HG13 0.23 0.02 0.05 -0.04 0.97 1.23 1z1iA1 VAL 233 HG23 0.04 0.02 0.08 -0.04 0.95 1.04 1z1iA1 ALA 234 H -0.32 0.25 -0.51 -0.55 8.40 7.27 1z1iA1 ALA 234 HA -0.12 0.06 0.36 -0.75 4.34 3.88 1z1iA1 ALA 234 HB3 -0.29 0.05 -0.08 -0.04 1.41 1.05 1z1iA1 MET 235 H -0.10 0.34 -0.29 -0.55 8.47 7.88 1z1iA1 MET 235 HA -0.01 0.08 0.46 -0.75 4.52 4.29 1z1iA1 MET 235 HB2 -0.06 0.12 0.11 -0.04 2.15 2.27 1z1iA1 MET 235 HB3 -0.04 -0.04 0.03 -0.04 2.03 1.95 1z1iA1 MET 235 HG2 -0.05 0.14 0.10 -0.04 2.63 2.78 1z1iA1 MET 235 HG3 -0.02 -0.06 0.02 -0.04 2.56 2.45 1z1iA1 MET 235 HE3 -0.02 -0.02 -0.05 -0.04 2.10 1.97 1z1iA1 LYS 236 H -0.16 0.21 -0.24 -0.55 8.42 7.67 1z1iA1 LYS 236 HA -0.20 0.02 0.43 -0.75 4.32 3.81 1z1iA1 LYS 236 HB2 -0.70 0.17 0.11 -0.04 1.87 1.41 1z1iA1 LYS 236 HB3 -0.64 -0.01 0.04 -0.04 1.79 1.15 1z1iA1 LYS 236 HG2 -0.17 -0.04 0.05 -0.04 1.46 1.25 1z1iA1 LYS 236 HG3 -0.17 0.10 0.12 -0.04 1.46 1.47 1z1iA1 LYS 236 HD2 -0.10 -0.05 0.01 -0.04 1.69 1.51 1z1iA1 LYS 236 HD3 -0.18 0.03 0.05 -0.04 1.68 1.54 1z1iA1 LYS 236 HE2 -0.12 -0.04 0.02 -0.04 2.99 2.81 1z1iA1 LYS 236 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.88 1z1iA1 TYR 237 H -0.09 0.22 -0.42 -0.55 8.29 7.45 1z1iA1 TYR 237 HA 0.07 0.21 0.79 -0.75 4.56 4.87 1z1iA1 TYR 237 HB2 -0.05 -0.02 0.11 -0.04 3.06 3.07 1z1iA1 TYR 237 HB3 0.11 -0.04 0.09 -0.04 2.98 3.10 1z1iA1 TYR 237 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.07 1z1iA1 TYR 237 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.71 1z1iA1 ASN 238 H 0.08 0.24 -0.12 -0.55 8.53 8.18 1z1iA1 ASN 238 HA 0.07 -0.01 -0.19 -0.75 4.76 3.88 1z1iA1 ASN 238 HB2 0.07 -0.01 0.09 -0.04 2.88 2.99 1z1iA1 ASN 238 HB3 0.03 -0.01 0.28 -0.04 2.79 3.05 1z1iA1 ASN 238 HD21 0.02 -0.10 0.01 -0.04 7.03 6.92 1z1iA1 ASN 238 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 1z1iA1 TYR 239 H 0.18 0.55 -0.24 -0.55 8.29 8.24 1z1iA1 TYR 239 HA 0.03 0.02 0.47 -0.75 4.56 4.32 1z1iA1 TYR 239 HB2 0.01 0.09 0.06 -0.04 3.06 3.18 1z1iA1 TYR 239 HB3 0.00 0.04 -0.06 -0.04 2.98 2.92 1z1iA1 TYR 239 HD2 0.11 0.38 -0.03 -0.04 7.15 7.58 1z1iA1 TYR 239 HE2 0.08 -0.02 -0.10 -0.04 6.85 6.77 1z1iA1 GLU 240 H -0.03 0.25 0.35 -0.55 8.60 8.62 1z1iA1 GLU 240 HA 0.02 0.12 0.60 -0.75 4.29 4.28 1z1iA1 GLU 240 HB2 -0.03 0.01 0.17 -0.04 2.09 2.20 1z1iA1 GLU 240 HB3 -0.02 -0.26 0.33 -0.04 1.99 2.00 1z1iA1 GLU 240 HG2 -0.03 -0.13 0.05 -0.04 2.34 2.18 1z1iA1 GLU 240 HG3 0.00 0.24 -0.08 -0.04 2.34 2.46 1z1iA1 PRO 241 HA 0.03 0.08 0.55 -0.51 4.44 4.60 1z1iA1 PRO 241 HB2 0.06 -0.00 -0.03 -0.04 2.28 2.26 1z1iA1 PRO 241 HB3 0.03 0.11 0.07 -0.04 2.02 2.18 1z1iA1 PRO 241 HG2 0.08 -0.05 0.04 -0.04 2.03 2.06 1z1iA1 PRO 241 HG3 0.05 0.07 0.05 -0.04 2.03 2.16 1z1iA1 PRO 241 HD2 0.05 0.03 0.25 -0.04 3.68 3.97 1z1iA1 PRO 241 HD3 0.04 0.26 0.19 -0.04 3.65 4.09 1z1iA1 LEU 242 H 0.12 0.15 0.14 -0.55 8.37 8.24 1z1iA1 LEU 242 HA 0.18 0.08 0.84 -0.75 4.35 4.70 1z1iA1 LEU 242 HB2 0.35 0.05 0.02 -0.04 1.64 2.02 1z1iA1 LEU 242 HB3 0.28 -0.01 0.15 -0.04 1.64 2.02 1z1iA1 LEU 242 HG 0.21 0.17 -0.12 -0.04 1.64 1.86 1z1iA1 LEU 242 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.92 1z1iA1 LEU 242 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.89 1z1iA1 THR 243 H 0.64 0.11 0.19 -0.55 8.28 8.67 1z1iA1 THR 243 HA 0.12 0.24 0.62 -0.75 4.39 4.61 1z1iA1 THR 243 HB 0.01 -0.02 0.21 -0.04 4.32 4.48 1z1iA1 THR 243 HG23 0.15 0.08 0.02 -0.04 1.22 1.43 1z1iA1 GLN 244 H 0.04 0.25 0.20 -0.55 8.47 8.42 1z1iA1 GLN 244 HA 0.06 0.12 0.56 -0.75 4.36 4.34 1z1iA1 GLN 244 HB2 0.04 0.04 0.12 -0.04 2.15 2.31 1z1iA1 GLN 244 HB3 0.02 0.03 0.10 -0.04 2.02 2.14 1z1iA1 GLN 244 HG2 0.02 0.07 0.02 -0.04 2.40 2.47 1z1iA1 GLN 244 HG3 0.02 0.01 -0.04 -0.04 2.39 2.34 1z1iA1 GLN 244 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1z1iA1 GLN 244 HE22 0.02 0.05 0.01 -0.04 7.69 7.72 1z1iA1 ASP 245 H -0.04 0.02 -0.10 -0.55 8.40 7.73 1z1iA1 ASP 245 HA -0.03 0.17 0.41 -0.75 4.63 4.42 1z1iA1 ASP 245 HB2 -0.28 -0.06 0.08 -0.04 2.71 2.41 1z1iA1 ASP 245 HB3 -0.13 0.10 -0.00 -0.04 2.70 2.63 1z1iA1 HIS 246 H -0.12 0.08 -0.26 -0.55 8.41 7.57 1z1iA1 HIS 246 HA 0.06 0.12 0.47 -0.75 4.63 4.52 1z1iA1 HIS 246 HB2 0.08 0.09 0.05 -0.04 3.26 3.43 1z1iA1 HIS 246 HB3 0.07 0.02 0.03 -0.04 3.20 3.29 1z1iA1 HIS 246 HD2 0.08 0.04 0.01 -0.04 6.97 7.06 1z1iA1 HIS 246 HE1 0.07 0.14 0.08 -0.04 7.75 8.00 1z1iA1 VAL 247 H 0.11 0.19 -0.39 -0.55 8.24 7.61 1z1iA1 VAL 247 HA 0.06 0.01 0.28 -0.75 4.13 3.73 1z1iA1 VAL 247 HB 0.04 0.23 0.10 -0.04 2.12 2.46 1z1iA1 VAL 247 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 1z1iA1 VAL 247 HG23 0.09 0.05 0.08 -0.04 0.95 1.13 1z1iA1 ASP 248 H 0.03 0.29 -0.43 -0.55 8.40 7.73 1z1iA1 ASP 248 HA 0.00 0.05 0.47 -0.75 4.63 4.39 1z1iA1 ASP 248 HB2 0.01 0.14 0.14 -0.04 2.71 2.95 1z1iA1 ASP 248 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 1z1iA1 ILE 249 H 0.03 0.30 -0.24 -0.55 8.25 7.79 1z1iA1 ILE 249 HA -0.03 0.12 0.53 -0.75 4.18 4.04 1z1iA1 ILE 249 HB 0.05 0.05 0.16 -0.04 1.89 2.11 1z1iA1 ILE 249 HG12 0.09 0.01 0.03 -0.04 1.49 1.59 1z1iA1 ILE 249 HG13 0.05 0.20 0.12 -0.04 1.21 1.54 1z1iA1 ILE 249 HG23 -0.14 -0.02 -0.05 -0.04 0.93 0.69 1z1iA1 ILE 249 HD13 0.18 -0.04 0.01 -0.04 0.88 0.99 1z1iA1 LEU 250 H -0.02 0.41 -0.06 -0.55 8.37 8.15 1z1iA1 LEU 250 HA -0.20 0.05 0.49 -0.75 4.35 3.94 1z1iA1 LEU 250 HB2 -0.05 0.06 0.06 -0.04 1.64 1.67 1z1iA1 LEU 250 HB3 -0.24 -0.01 0.05 -0.04 1.64 1.39 1z1iA1 LEU 250 HG 0.02 0.01 -0.01 -0.04 1.64 1.61 1z1iA1 LEU 250 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 1z1iA1 LEU 250 HD23 -0.06 0.03 -0.08 -0.04 0.89 0.74 1z1iA1 GLY 251 H -0.07 0.17 -0.74 -0.55 8.43 7.24 1z1iA1 GLY 251 HA2 -0.07 -0.09 0.32 -0.51 4.01 3.67 1z1iA1 GLY 251 HA3 -0.05 0.16 0.28 -0.51 4.01 3.88 1z1iA1 PRO 252 HA -0.07 0.04 0.46 -0.51 4.44 4.36 1z1iA1 PRO 252 HB2 -0.13 -0.00 0.07 -0.04 2.28 2.17 1z1iA1 PRO 252 HB3 -0.08 0.05 0.04 -0.04 2.02 1.99 1z1iA1 PRO 252 HG2 -0.09 0.04 0.07 -0.04 2.03 2.01 1z1iA1 PRO 252 HG3 -0.06 0.01 0.03 -0.04 2.03 1.97 1z1iA1 PRO 252 HD2 -0.13 0.55 -0.19 -0.04 3.68 3.87 1z1iA1 PRO 252 HD3 -0.07 0.15 0.05 -0.04 3.65 3.74 1z1iA1 LEU 253 H -0.23 0.00 -0.02 -0.55 8.37 7.57 1z1iA1 LEU 253 HA -0.13 0.12 0.41 -0.75 4.35 3.99 1z1iA1 LEU 253 HB2 -0.70 0.00 0.06 -0.04 1.64 0.96 1z1iA1 LEU 253 HB3 -0.22 0.06 0.04 -0.04 1.64 1.48 1z1iA1 LEU 253 HG -0.15 0.04 -0.01 -0.04 1.64 1.48 1z1iA1 LEU 253 HD13 -0.25 -0.03 0.09 -0.04 0.93 0.70 1z1iA1 LEU 253 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.74 1z1iA1 SER 254 H -0.35 0.52 -0.28 -0.55 8.46 7.80 1z1iA1 SER 254 HA 0.05 0.07 0.37 -0.75 4.49 4.23 1z1iA1 SER 254 HB2 -0.15 -0.10 0.03 -0.04 3.95 3.69 1z1iA1 SER 254 HB3 -0.11 0.35 0.18 -0.04 3.93 4.30 1z1iA1 ALA 255 H -0.07 0.58 0.04 -0.55 8.40 8.41 1z1iA1 ALA 255 HA -0.01 -0.04 0.39 -0.75 4.34 3.92 1z1iA1 ALA 255 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 1z1iA1 GLN 256 H -0.05 0.35 -0.40 -0.55 8.47 7.83 1z1iA1 GLN 256 HA -0.02 0.09 0.69 -0.75 4.36 4.37 1z1iA1 GLN 256 HB2 -0.03 -0.08 0.06 -0.04 2.15 2.06 1z1iA1 GLN 256 HB3 -0.04 0.10 0.16 -0.04 2.02 2.19 1z1iA1 GLN 256 HG2 -0.02 0.04 -0.23 -0.04 2.40 2.15 1z1iA1 GLN 256 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 1z1iA1 GLN 256 HE21 -0.03 0.02 -0.00 -0.04 6.97 6.91 1z1iA1 GLN 256 HE22 -0.03 -0.06 -0.01 -0.04 7.69 7.54 1z1iA1 THR 257 H 0.02 0.52 0.06 -0.55 8.28 8.33 1z1iA1 THR 257 HA 0.00 0.14 0.65 -0.75 4.39 4.43 1z1iA1 THR 257 HB 0.04 -0.02 0.01 -0.04 4.32 4.32 1z1iA1 THR 257 HG23 0.11 0.03 0.03 -0.04 1.22 1.35 1z1iA1 GLY 258 H 0.02 0.38 -0.11 -0.55 8.43 8.18 1z1iA1 GLY 258 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.71 1z1iA1 GLY 258 HA3 -0.02 0.12 0.54 -0.51 4.01 4.14 1z1iA1 ILE 259 H 0.08 0.38 0.02 -0.55 8.25 8.18 1z1iA1 ILE 259 HA -0.03 0.11 0.67 -0.75 4.18 4.17 1z1iA1 ILE 259 HB -0.03 -0.04 -0.01 -0.04 1.89 1.77 1z1iA1 ILE 259 HG12 -0.22 -0.04 -0.12 -0.04 1.49 1.07 1z1iA1 ILE 259 HG13 -0.12 0.16 -0.06 -0.04 1.21 1.15 1z1iA1 ILE 259 HG23 -0.17 0.01 -0.18 -0.04 0.93 0.56 1z1iA1 ILE 259 HD13 -0.07 -0.09 -0.71 -0.04 0.88 -0.03 1z1iA1 ALA 260 H -0.01 0.17 0.06 -0.55 8.40 8.08 1z1iA1 ALA 260 HA 0.04 0.08 0.39 -0.75 4.34 4.09 1z1iA1 ALA 260 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1z1iA1 VAL 261 H 0.05 0.18 0.18 -0.55 8.24 8.10 1z1iA1 VAL 261 HA 0.20 0.20 0.38 -0.75 4.13 4.16 1z1iA1 VAL 261 HB 0.03 -0.08 0.12 -0.04 2.12 2.15 1z1iA1 VAL 261 HG13 0.06 0.00 -0.11 -0.04 0.97 0.89 1z1iA1 VAL 261 HG23 -0.00 0.07 0.02 -0.04 0.95 1.00 1z1iA1 LEU 262 H 0.01 0.13 -0.02 -0.55 8.37 7.94 1z1iA1 LEU 262 HA -0.05 0.04 0.34 -0.75 4.35 3.93 1z1iA1 LEU 262 HB2 -0.00 0.01 0.03 -0.04 1.64 1.64 1z1iA1 LEU 262 HB3 -0.00 0.33 0.18 -0.04 1.64 2.10 1z1iA1 LEU 262 HG 0.01 -0.04 0.10 -0.04 1.64 1.67 1z1iA1 LEU 262 HD13 0.02 0.00 0.07 -0.04 0.93 0.98 1z1iA1 LEU 262 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1z1iA1 ASP 263 H -0.02 0.09 -0.74 -0.55 8.40 7.19 1z1iA1 ASP 263 HA -0.05 0.07 0.51 -0.75 4.63 4.41 1z1iA1 ASP 263 HB2 -0.04 0.44 0.11 -0.04 2.71 3.18 1z1iA1 ASP 263 HB3 -0.09 0.09 -0.04 -0.04 2.70 2.63 1z1iA1 MET 264 H -0.06 0.42 -0.00 -0.55 8.47 8.28 1z1iA1 MET 264 HA -0.19 0.06 0.33 -0.75 4.52 3.98 1z1iA1 MET 264 HB2 -0.26 0.09 0.05 -0.04 2.15 1.98 1z1iA1 MET 264 HB3 -0.00 0.05 0.09 -0.04 2.03 2.13 1z1iA1 MET 264 HG2 -0.28 0.06 -0.00 -0.04 2.63 2.37 1z1iA1 MET 264 HG3 -0.12 -0.09 -0.07 -0.04 2.56 2.24 1z1iA1 MET 264 HE3 -1.07 0.02 -0.15 -0.04 2.10 0.86 1z1iA1 CYS 265 H -0.15 0.31 -0.63 -0.55 8.50 7.49 1z1iA1 CYS 265 HA -0.47 0.02 0.43 -0.75 4.58 3.80 1z1iA1 CYS 265 HB2 -0.28 0.22 -0.04 -0.04 2.97 2.83 1z1iA1 CYS 265 HB3 -1.05 -0.08 -0.03 -0.04 2.97 1.77 1z1iA1 ALA 266 H -0.12 0.47 -0.31 -0.55 8.40 7.90 1z1iA1 ALA 266 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 1z1iA1 ALA 266 HB3 0.00 0.03 -0.07 -0.04 1.41 1.33 1z1iA1 ALA 267 H -0.11 0.31 -0.26 -0.55 8.40 7.80 1z1iA1 ALA 267 HA -0.07 0.14 0.42 -0.75 4.34 4.07 1z1iA1 ALA 267 HB3 -0.11 0.04 -0.04 -0.04 1.41 1.26 1z1iA1 LEU 268 H -0.11 0.37 -0.20 -0.55 8.37 7.89 1z1iA1 LEU 268 HA -0.06 0.06 0.37 -0.75 4.35 3.95 1z1iA1 LEU 268 HB2 -0.06 0.05 0.02 -0.04 1.64 1.61 1z1iA1 LEU 268 HB3 -0.15 0.02 0.10 -0.04 1.64 1.57 1z1iA1 LEU 268 HG 0.08 0.01 -0.23 -0.04 1.64 1.46 1z1iA1 LEU 268 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1z1iA1 LEU 268 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.81 1z1iA1 LYS 269 H -0.03 0.61 -0.20 -0.55 8.42 8.26 1z1iA1 LYS 269 HA 0.24 -0.04 0.25 -0.75 4.32 4.02 1z1iA1 LYS 269 HB2 0.41 -0.07 0.09 -0.04 1.87 2.25 1z1iA1 LYS 269 HB3 0.08 0.12 0.11 -0.04 1.79 2.06 1z1iA1 LYS 269 HG2 0.10 0.06 -0.40 -0.04 1.46 1.17 1z1iA1 LYS 269 HG3 0.17 -0.07 0.01 -0.04 1.46 1.53 1z1iA1 LYS 269 HD2 0.18 -0.11 -0.07 -0.04 1.69 1.65 1z1iA1 LYS 269 HD3 0.09 0.08 -0.07 -0.04 1.68 1.74 1z1iA1 LYS 269 HE2 0.05 0.04 -0.06 -0.04 2.99 2.97 1z1iA1 LYS 269 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.97 1z1iA1 GLU 270 H 0.01 0.27 -0.90 -0.55 8.60 7.43 1z1iA1 GLU 270 HA 0.03 -0.02 0.49 -0.75 4.29 4.04 1z1iA1 GLU 270 HB2 0.05 0.09 0.11 -0.04 2.09 2.30 1z1iA1 GLU 270 HB3 -0.01 0.27 0.22 -0.04 1.99 2.43 1z1iA1 GLU 270 HG2 0.05 -0.05 -0.13 -0.04 2.34 2.16 1z1iA1 GLU 270 HG3 0.08 -0.08 0.00 -0.04 2.34 2.30 1z1iA1 LEU 271 H -0.04 0.78 0.17 -0.55 8.37 8.72 1z1iA1 LEU 271 HA 0.00 0.06 0.33 -0.75 4.35 3.98 1z1iA1 LEU 271 HB2 -0.06 0.01 0.16 -0.04 1.64 1.72 1z1iA1 LEU 271 HB3 -0.02 -0.08 -0.09 -0.04 1.64 1.41 1z1iA1 LEU 271 HG -0.13 0.28 0.01 -0.04 1.64 1.76 1z1iA1 LEU 271 HD13 -0.15 -0.07 -0.17 -0.04 0.93 0.50 1z1iA1 LEU 271 HD23 -0.19 -0.00 -0.06 -0.04 0.89 0.59 1z1iA1 LEU 272 H -0.11 0.62 -0.49 -0.55 8.37 7.84 1z1iA1 LEU 272 HA -0.34 -0.00 0.33 -0.75 4.35 3.58 1z1iA1 LEU 272 HB2 -0.26 0.06 -0.02 -0.04 1.64 1.38 1z1iA1 LEU 272 HB3 -1.08 -0.03 -0.09 -0.04 1.64 0.40 1z1iA1 LEU 272 HG -0.20 0.07 -0.14 -0.04 1.64 1.32 1z1iA1 LEU 272 HD13 -0.28 -0.04 -0.24 -0.04 0.93 0.34 1z1iA1 LEU 272 HD23 -0.37 -0.01 -0.10 -0.04 0.89 0.36 1z1iA1 GLN 273 H -0.08 0.38 -0.04 -0.55 8.47 8.18 1z1iA1 GLN 273 HA 0.13 -0.03 0.45 -0.75 4.36 4.16 1z1iA1 GLN 273 HB2 0.04 0.05 0.23 -0.04 2.15 2.43 1z1iA1 GLN 273 HB3 0.07 -0.10 0.05 -0.04 2.02 2.00 1z1iA1 GLN 273 HG2 0.23 -0.08 0.08 -0.04 2.40 2.58 1z1iA1 GLN 273 HG3 0.13 0.19 0.17 -0.04 2.39 2.84 1z1iA1 GLN 273 HE21 0.05 -0.07 0.00 -0.04 6.97 6.91 1z1iA1 GLN 273 HE22 0.09 -0.05 0.04 -0.04 7.69 7.73 1z1iA1 ASN 274 H -0.01 0.85 -0.19 -0.55 8.53 8.64 1z1iA1 ASN 274 HA 0.04 0.05 0.67 -0.75 4.76 4.77 1z1iA1 ASN 274 HB2 0.06 -0.06 0.06 -0.04 2.88 2.90 1z1iA1 ASN 274 HB3 0.07 -0.05 0.00 -0.04 2.79 2.77 1z1iA1 ASN 274 HD21 0.06 -0.07 -0.03 -0.04 7.03 6.95 1z1iA1 ASN 274 HD22 0.08 0.02 -0.05 -0.04 7.74 7.75 1z1iA1 GLY 275 H 0.08 0.21 0.09 -0.55 8.43 8.27 1z1iA1 GLY 275 HA2 0.05 0.18 0.31 -0.51 4.01 4.05 1z1iA1 GLY 275 HA3 0.06 -0.02 0.51 -0.51 4.01 4.06 1z1iA1 MET 276 H 0.10 -0.00 0.08 -0.55 8.47 8.10 1z1iA1 MET 276 HA 0.37 0.22 0.85 -0.75 4.52 5.21 1z1iA1 MET 276 HB2 0.10 -0.21 0.05 -0.04 2.15 2.05 1z1iA1 MET 276 HB3 0.11 0.36 -0.11 -0.04 2.03 2.35 1z1iA1 MET 276 HG2 0.51 0.06 -0.20 -0.04 2.63 2.97 1z1iA1 MET 276 HG3 0.20 -0.09 -0.39 -0.04 2.56 2.24 1z1iA1 MET 276 HE3 0.37 0.16 -0.15 -0.04 2.10 2.44 1z1iA1 ASN 277 H 0.04 0.07 0.09 -0.55 8.53 8.18 1z1iA1 ASN 277 HA -0.00 0.00 0.35 -0.75 4.76 4.35 1z1iA1 ASN 277 HB2 -0.01 0.22 0.21 -0.04 2.88 3.25 1z1iA1 ASN 277 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 1z1iA1 ASN 277 HD21 0.04 0.04 -0.19 -0.04 7.03 6.88 1z1iA1 ASN 277 HD22 0.04 0.08 -0.21 -0.04 7.74 7.60 1z1iA1 GLY 278 H -0.04 0.11 -0.07 -0.55 8.43 7.88 1z1iA1 GLY 278 HA2 -0.08 -0.01 0.30 -0.51 4.01 3.71 1z1iA1 GLY 278 HA3 -0.13 0.19 0.81 -0.51 4.01 4.38 1z1iA1 ARG 279 H -0.39 0.29 -0.17 -0.55 8.46 7.65 1z1iA1 ARG 279 HA -0.53 -0.07 0.34 -0.75 4.34 3.33 1z1iA1 ARG 279 HB2 -1.63 0.06 0.04 -0.04 1.90 0.33 1z1iA1 ARG 279 HB3 -3.10 0.05 -0.01 -0.04 1.80 -1.31 1z1iA1 ARG 279 HG2 -0.59 0.02 0.07 -0.04 1.67 1.12 1z1iA1 ARG 279 HG3 -1.06 0.03 0.02 -0.04 1.67 0.62 1z1iA1 ARG 279 HD2 -1.04 -0.03 0.02 -0.04 3.22 2.14 1z1iA1 ARG 279 HD3 -0.54 -0.03 0.04 -0.04 3.22 2.65 1z1iA1 THR 280 H -0.16 -0.02 0.19 -0.55 8.28 7.74 1z1iA1 THR 280 HA 0.10 0.09 0.62 -0.75 4.39 4.44 1z1iA1 THR 280 HB 0.10 0.46 0.16 -0.04 4.32 5.00 1z1iA1 THR 280 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1z1iA1 ILE 281 H 0.17 0.81 0.02 -0.55 8.25 8.70 1z1iA1 ILE 281 HA 0.07 0.05 0.55 -0.75 4.18 4.10 1z1iA1 ILE 281 HB -0.05 -0.04 -0.11 -0.04 1.89 1.66 1z1iA1 ILE 281 HG12 0.13 0.08 -0.05 -0.04 1.49 1.61 1z1iA1 ILE 281 HG13 0.29 -0.01 -0.85 -0.04 1.21 0.59 1z1iA1 ILE 281 HG23 -1.07 0.01 -0.16 -0.04 0.93 -0.33 1z1iA1 ILE 281 HD13 -0.54 -0.02 -0.19 -0.04 0.88 0.09 1z1iA1 LEU 282 H -0.02 0.19 0.08 -0.55 8.37 8.07 1z1iA1 LEU 282 HA 0.04 0.07 0.34 -0.75 4.35 4.05 1z1iA1 LEU 282 HB2 0.03 0.01 -0.22 -0.04 1.64 1.42 1z1iA1 LEU 282 HB3 0.24 0.02 0.24 -0.04 1.64 2.09 1z1iA1 LEU 282 HG -0.30 0.00 0.02 -0.04 1.64 1.32 1z1iA1 LEU 282 HD13 -0.37 0.01 -0.17 -0.04 0.93 0.36 1z1iA1 LEU 282 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1z1iA1 GLY 283 H 0.09 0.06 -0.22 -0.55 8.43 7.81 1z1iA1 GLY 283 HA2 0.08 -0.03 0.36 -0.51 4.01 3.91 1z1iA1 GLY 283 HA3 0.12 0.13 0.67 -0.51 4.01 4.42 1z1iA1 SER 284 H 0.27 0.43 -0.31 -0.55 8.46 8.31 1z1iA1 SER 284 HA 0.12 -0.01 0.34 -0.75 4.49 4.19 1z1iA1 SER 284 HB2 0.58 0.20 0.09 -0.04 3.95 4.79 1z1iA1 SER 284 HB3 0.14 -0.13 0.12 -0.04 3.93 4.02 1z1iA1 THR 285 H 0.10 0.12 0.11 -0.55 8.28 8.07 1z1iA1 THR 285 HA 0.14 0.14 0.75 -0.75 4.39 4.67 1z1iA1 THR 285 HB 0.06 0.01 0.15 -0.04 4.32 4.49 1z1iA1 THR 285 HG23 0.05 0.02 -0.12 -0.04 1.22 1.13 1z1iA1 ILE 286 H 0.18 0.28 -0.02 -0.55 8.25 8.15 1z1iA1 ILE 286 HA 0.10 0.16 0.54 -0.75 4.18 4.23 1z1iA1 ILE 286 HB -0.01 0.07 -0.03 -0.04 1.89 1.88 1z1iA1 ILE 286 HG12 0.03 -0.27 -0.15 -0.04 1.49 1.06 1z1iA1 ILE 286 HG13 -0.05 0.01 -0.16 -0.04 1.21 0.97 1z1iA1 ILE 286 HG23 0.03 0.04 -0.08 -0.04 0.93 0.89 1z1iA1 ILE 286 HD13 -0.03 0.03 -0.08 -0.04 0.88 0.75 1z1iA1 LEU 287 H 0.08 0.17 0.05 -0.55 8.37 8.12 1z1iA1 LEU 287 HA 0.29 0.10 0.44 -0.75 4.35 4.42 1z1iA1 LEU 287 HB2 0.13 -0.00 0.03 -0.04 1.64 1.76 1z1iA1 LEU 287 HB3 0.22 -0.02 -0.09 -0.04 1.64 1.71 1z1iA1 LEU 287 HG 0.16 -0.03 -0.05 -0.04 1.64 1.68 1z1iA1 LEU 287 HD13 0.16 0.02 -0.11 -0.04 0.93 0.95 1z1iA1 LEU 287 HD23 0.30 0.02 -0.16 -0.04 0.89 1.01 1z1iA1 GLU 288 H -2.28 0.22 0.09 -0.55 8.60 6.08 1z1iA1 GLU 288 HA -0.52 0.16 0.71 -0.75 4.29 3.88 1z1iA1 GLU 288 HB2 -1.31 0.10 0.03 -0.04 2.09 0.87 1z1iA1 GLU 288 HB3 -3.01 0.03 0.18 -0.04 1.99 -0.85 1z1iA1 GLU 288 HG2 0.11 0.06 -0.07 -0.04 2.34 2.39 1z1iA1 GLU 288 HG3 -0.24 -0.33 -0.25 -0.04 2.34 1.48 1z1iA1 ASP 289 H -0.21 0.35 -0.05 -0.55 8.40 7.95 1z1iA1 ASP 289 HA -0.03 0.10 0.45 -0.75 4.63 4.40 1z1iA1 ASP 289 HB2 -0.10 -0.17 0.17 -0.04 2.71 2.57 1z1iA1 ASP 289 HB3 -0.10 0.05 -0.07 -0.04 2.70 2.54 1z1iA1 GLU 290 H -0.14 0.29 -0.80 -0.55 8.60 7.40 1z1iA1 GLU 290 HA -0.17 0.21 0.76 -0.75 4.29 4.33 1z1iA1 GLU 290 HB2 -0.23 -0.04 -0.26 -0.04 2.09 1.52 1z1iA1 GLU 290 HB3 -0.41 0.03 -0.04 -0.04 1.99 1.52 1z1iA1 GLU 290 HG2 -0.33 0.00 -0.05 -0.04 2.34 1.93 1z1iA1 GLU 290 HG3 -0.26 0.00 -0.01 -0.04 2.34 2.03 1z1iA1 PHE 291 H 0.09 0.22 -0.09 -0.55 8.34 8.02 1z1iA1 PHE 291 HA 0.03 0.14 0.77 -0.75 4.62 4.80 1z1iA1 PHE 291 HB2 0.16 0.03 0.06 -0.04 3.15 3.36 1z1iA1 PHE 291 HB3 0.25 0.06 -0.10 -0.04 3.06 3.22 1z1iA1 PHE 291 HD2 -0.04 -0.05 -0.11 -0.04 7.28 7.03 1z1iA1 PHE 291 HE2 -0.18 0.03 -0.06 -0.04 7.38 7.12 1z1iA1 PHE 291 HZ -0.19 -0.09 -0.56 -0.04 7.32 6.44 1z1iA1 THR 292 H 0.17 0.12 0.07 -0.55 8.28 8.09 1z1iA1 THR 292 HA 0.16 0.19 0.65 -0.75 4.39 4.64 1z1iA1 THR 292 HB 0.19 0.05 0.07 -0.04 4.32 4.59 1z1iA1 THR 292 HG23 0.10 0.03 0.03 -0.04 1.22 1.33 1z1iA1 PRO 293 HA -0.01 0.14 0.40 -0.51 4.44 4.45 1z1iA1 PRO 293 HB2 -0.56 -0.06 0.13 -0.04 2.28 1.75 1z1iA1 PRO 293 HB3 -0.27 0.15 0.01 -0.04 2.02 1.87 1z1iA1 PRO 293 HG2 0.03 0.03 0.02 -0.04 2.03 2.07 1z1iA1 PRO 293 HG3 0.01 0.08 -0.00 -0.04 2.03 2.08 1z1iA1 PRO 293 HD2 0.22 0.09 0.16 -0.04 3.68 4.11 1z1iA1 PRO 293 HD3 0.13 0.12 0.08 -0.04 3.65 3.94 1z1iA1 PHE 294 H 0.03 0.13 -0.08 -0.55 8.34 7.86 1z1iA1 PHE 294 HA 0.06 0.10 0.32 -0.75 4.62 4.36 1z1iA1 PHE 294 HB2 0.08 -0.02 0.01 -0.04 3.15 3.18 1z1iA1 PHE 294 HB3 0.07 0.09 0.04 -0.04 3.06 3.23 1z1iA1 PHE 294 HD2 0.06 -0.01 0.04 -0.04 7.28 7.32 1z1iA1 PHE 294 HE2 0.05 0.01 0.02 -0.04 7.38 7.42 1z1iA1 PHE 294 HZ 0.04 0.01 0.01 -0.04 7.32 7.35 1z1iA1 ASP 295 H 0.26 -0.01 -0.51 -0.55 8.40 7.59 1z1iA1 ASP 295 HA 0.15 0.08 0.44 -0.75 4.63 4.54 1z1iA1 ASP 295 HB2 0.27 -0.02 0.15 -0.04 2.71 3.06 1z1iA1 ASP 295 HB3 0.38 0.10 0.00 -0.04 2.70 3.13 1z1iA1 VAL 296 H 0.19 0.55 -0.15 -0.55 8.24 8.28 1z1iA1 VAL 296 HA 0.42 0.06 0.45 -0.75 4.13 4.31 1z1iA1 VAL 296 HB 0.06 0.08 0.07 -0.04 2.12 2.30 1z1iA1 VAL 296 HG13 -0.09 0.02 -0.06 -0.04 0.97 0.81 1z1iA1 VAL 296 HG23 0.25 0.03 -0.23 -0.04 0.95 0.95 1z1iA1 VAL 297 H 0.07 0.26 -0.23 -0.55 8.24 7.79 1z1iA1 VAL 297 HA 0.02 0.15 0.40 -0.75 4.13 3.95 1z1iA1 VAL 297 HB 0.05 0.05 0.08 -0.04 2.12 2.25 1z1iA1 VAL 297 HG13 0.02 0.00 -0.16 -0.04 0.97 0.80 1z1iA1 VAL 297 HG23 -0.09 0.02 -0.09 -0.04 0.95 0.75 1z1iA1 ARG 298 H 0.10 0.36 -0.23 -0.55 8.46 8.14 1z1iA1 ARG 298 HA 0.05 -0.01 0.35 -0.75 4.34 3.98 1z1iA1 ARG 298 HB2 0.06 0.04 0.16 -0.04 1.90 2.11 1z1iA1 ARG 298 HB3 0.01 0.10 0.11 -0.04 1.80 1.98 1z1iA1 ARG 298 HG2 -0.04 0.01 -0.05 -0.04 1.67 1.56 1z1iA1 ARG 298 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.60 1z1iA1 ARG 298 HD2 -0.19 0.06 -0.06 -0.04 3.22 2.97 1z1iA1 ARG 298 HD3 -0.29 -0.05 -0.04 -0.04 3.22 2.79 1z1iA1 GLN 299 H 0.11 0.28 -0.17 -0.55 8.47 8.14 1z1iA1 GLN 299 HA 0.03 0.06 0.51 -0.75 4.36 4.21 1z1iA1 GLN 299 HB2 0.42 0.03 0.09 -0.04 2.15 2.65 1z1iA1 GLN 299 HB3 0.19 0.14 0.15 -0.04 2.02 2.46 1z1iA1 GLN 299 HG2 -0.08 -0.03 0.02 -0.04 2.40 2.27 1z1iA1 GLN 299 HG3 -0.12 0.03 0.09 -0.04 2.39 2.35 1z1iA1 GLN 299 HE21 -0.59 0.07 0.20 -0.04 6.97 6.61 1z1iA1 GLN 299 HE22 -0.40 -0.04 0.10 -0.04 7.69 7.31 1z1iA1 CYS 300 H 0.08 0.16 -0.79 -0.55 8.50 7.40 1z1iA1 CYS 300 HA 0.04 0.23 0.85 -0.75 4.58 4.94 1z1iA1 CYS 300 HB2 0.01 -0.06 0.15 -0.04 2.97 3.02 1z1iA1 CYS 300 HB3 -0.01 -0.03 0.15 -0.04 2.97 3.04 1z1iA1 SER 301 H 0.03 0.20 -0.29 -0.55 8.46 7.85 1z1iA1 SER 301 HA 0.01 0.05 0.26 -0.75 4.49 4.06 1z1iA1 SER 301 HB2 0.01 0.13 -0.09 -0.04 3.95 3.96 1z1iA1 SER 301 HB3 0.03 0.14 -0.06 -0.04 3.93 4.00