============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 25 0.840 -42.360 19.044 -37.766 -99.200 -91.000 TYR 31 0.840 -41.839 15.850 -41.509 -99.200 -91.000 TRP 33 1.040 -41.109 11.515 -36.349 -99.200 -91.000 TRP6 33 1.020 -39.645 13.350 -36.624 -99.200 -91.000 HIS 34 0.900 -39.770 5.735 -41.700 -99.200 -91.000 TRP 35 1.040 -34.848 4.332 -34.410 -99.200 -91.000 TRP6 35 1.020 -32.705 5.298 -34.115 -99.200 -91.000 PHE 39 1.000 -27.735 -5.535 -41.803 -99.200 -91.000 TRP 46 1.040 -38.637 1.117 -42.321 -99.200 -91.000 TRP6 46 1.020 -40.394 -0.281 -41.600 -99.200 -91.000 TYR 49 0.840 -44.016 3.985 -39.733 -99.200 -91.000 HIS 51 0.900 -48.117 6.303 -38.400 -99.200 -91.000 TYR 52 0.840 -50.476 12.455 -35.799 -99.200 -91.000 TYR 58 0.840 -42.006 -1.914 -33.616 -99.200 -91.000 PHE 77 1.000 -37.099 8.897 -33.593 -99.200 -91.000 PHE 78 1.000 -35.588 7.541 -25.845 -99.200 -91.000 TYR 92 0.840 -28.093 -0.212 -35.695 -99.200 -91.000 TYR 93 0.840 -27.158 5.879 -41.996 -99.200 -91.000 PHE 99 1.000 -47.067 14.079 -51.098 -99.200 -91.000 TYR 100 0.840 -42.294 17.032 -52.942 -99.200 -91.000 TYR 103 0.840 -36.147 17.340 -43.793 -99.200 -91.000 TRP 104 1.040 -32.449 9.728 -44.730 -99.200 -91.000 TRP6 104 1.020 -32.034 7.398 -44.684 -99.200 -91.000 TYR 123 0.840 3.129 2.444 -34.352 -99.200 -91.000 TYR 140 0.840 -8.924 1.273 -35.409 -99.200 -91.000 PHE 141 1.000 -13.594 -4.989 -32.239 -99.200 -91.000 TRP 149 1.040 -3.757 14.248 -42.391 -99.200 -91.000 TRP6 149 1.020 -1.605 13.418 -41.898 -99.200 -91.000 HIS 159 0.900 -6.424 10.786 -51.858 -99.200 -91.000 PHE 161 1.000 -5.437 5.448 -48.758 -99.200 -91.000 TYR 170 0.840 -12.428 -3.040 -37.831 -99.200 -91.000 TRP 183 1.040 6.883 17.575 -43.238 -99.200 -91.000 TRP6 183 1.020 8.393 15.943 -44.035 -99.200 -91.000 HIS 194 0.900 -10.783 3.352 -30.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z91A1 GLN 3 HA -0.02 0.20 0.33 -0.75 4.36 4.12 2z91A1 GLN 3 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 2z91A1 GLN 3 HB3 -0.06 -0.03 -0.09 -0.04 2.02 1.80 2z91A1 GLN 3 HG2 -0.13 0.04 0.07 -0.04 2.40 2.34 2z91A1 GLN 3 HG3 -0.27 -0.03 0.02 -0.04 2.39 2.07 2z91A1 GLN 3 HE21 -1.21 -0.03 -0.12 -0.04 6.97 5.56 2z91A1 GLN 3 HE22 -1.97 -0.00 -0.06 -0.04 7.69 5.62 2z91A1 LEU 4 H 0.05 0.23 0.10 -0.55 8.37 8.20 2z91A1 LEU 4 HA 0.03 0.32 0.97 -0.75 4.35 4.92 2z91A1 LEU 4 HB2 0.06 -0.06 -0.25 -0.04 1.64 1.34 2z91A1 LEU 4 HB3 0.04 -0.03 -0.17 -0.04 1.64 1.44 2z91A1 LEU 4 HG 0.07 -0.00 -0.35 -0.04 1.64 1.32 2z91A1 LEU 4 HD13 0.06 0.02 -0.35 -0.04 0.93 0.61 2z91A1 LEU 4 HD23 0.19 -0.00 -0.63 -0.04 0.89 0.40 2z91A1 LEU 5 H -0.01 0.45 0.22 -0.55 8.37 8.48 2z91A1 LEU 5 HA 0.04 -0.01 0.98 -0.75 4.35 4.60 2z91A1 LEU 5 HB2 0.02 0.04 -0.12 -0.04 1.64 1.53 2z91A1 LEU 5 HB3 0.00 0.01 0.12 -0.04 1.64 1.73 2z91A1 LEU 5 HG 0.02 0.11 -0.02 -0.04 1.64 1.71 2z91A1 LEU 5 HD13 0.03 -0.02 0.07 -0.04 0.93 0.97 2z91A1 LEU 5 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2z91A1 GLU 6 H 0.05 0.05 0.22 -0.55 8.60 8.38 2z91A1 GLU 6 HA 0.10 0.34 0.98 -0.75 4.29 4.96 2z91A1 GLU 6 HB2 0.11 -0.00 0.02 -0.04 2.09 2.18 2z91A1 GLU 6 HB3 0.28 0.07 0.01 -0.04 1.99 2.30 2z91A1 GLU 6 HG2 0.26 0.09 -0.08 -0.04 2.34 2.57 2z91A1 GLU 6 HG3 0.01 0.01 -0.09 -0.04 2.34 2.24 2z91A1 SER 7 H 0.10 0.57 0.44 -0.55 8.46 9.03 2z91A1 SER 7 HA 0.02 0.14 0.76 -0.75 4.49 4.66 2z91A1 SER 7 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 2z91A1 SER 7 HB3 0.02 0.07 -0.16 -0.04 3.93 3.81 2z91A1 GLY 8 H -0.02 0.27 0.20 -0.55 8.43 8.34 2z91A1 GLY 8 HA2 -0.04 -0.02 0.37 -0.51 4.01 3.82 2z91A1 GLY 8 HA3 -0.07 0.24 0.66 -0.51 4.01 4.34 2z91A1 PRO 9 HA -0.05 -0.01 0.47 -0.51 4.44 4.34 2z91A1 PRO 9 HB2 -0.07 0.07 -0.01 -0.04 2.28 2.23 2z91A1 PRO 9 HB3 -0.05 0.02 0.15 -0.04 2.02 2.10 2z91A1 PRO 9 HG2 -0.06 0.03 0.11 -0.04 2.03 2.07 2z91A1 PRO 9 HG3 -0.05 0.01 0.11 -0.04 2.03 2.05 2z91A1 PRO 9 HD2 -0.09 0.21 0.25 -0.04 3.68 4.01 2z91A1 PRO 9 HD3 -0.06 0.05 0.24 -0.04 3.65 3.85 2z91A1 ASP 10 H -0.06 0.04 0.23 -0.55 8.40 8.07 2z91A1 ASP 10 HA -0.07 0.30 0.74 -0.75 4.63 4.85 2z91A1 ASP 10 HB2 -0.08 -0.00 0.15 -0.04 2.71 2.74 2z91A1 ASP 10 HB3 -0.08 -0.07 0.20 -0.04 2.70 2.72 2z91A1 LEU 11 H -0.04 0.07 0.15 -0.55 8.37 8.00 2z91A1 LEU 11 HA -0.02 0.27 1.01 -0.75 4.35 4.85 2z91A1 LEU 11 HB2 -0.01 -0.07 0.12 -0.04 1.64 1.64 2z91A1 LEU 11 HB3 0.02 -0.01 0.05 -0.04 1.64 1.66 2z91A1 LEU 11 HG 0.00 -0.07 -0.08 -0.04 1.64 1.45 2z91A1 LEU 11 HD13 0.14 0.02 -0.10 -0.04 0.93 0.95 2z91A1 LEU 11 HD23 0.12 0.05 -0.10 -0.04 0.89 0.93 2z91A1 VAL 12 H 0.00 0.67 0.31 -0.55 8.24 8.68 2z91A1 VAL 12 HA -0.02 0.10 0.87 -0.75 4.13 4.34 2z91A1 VAL 12 HB -0.06 0.05 -0.02 -0.04 2.12 2.04 2z91A1 VAL 12 HG13 -0.06 -0.00 -0.25 -0.04 0.97 0.61 2z91A1 VAL 12 HG23 -0.04 -0.04 -0.41 -0.04 0.95 0.42 2z91A1 LYS 13 H -0.00 0.10 0.10 -0.55 8.42 8.06 2z91A1 LYS 13 HA 0.03 0.22 0.42 -0.75 4.32 4.24 2z91A1 LYS 13 HB2 -0.00 -0.08 0.10 -0.04 1.87 1.85 2z91A1 LYS 13 HB3 0.01 0.10 0.02 -0.04 1.79 1.88 2z91A1 LYS 13 HG2 0.02 0.12 0.06 -0.04 1.46 1.63 2z91A1 LYS 13 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2z91A1 LYS 13 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 2z91A1 LYS 13 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 2z91A1 LYS 13 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2z91A1 LYS 13 HE3 0.01 0.02 0.05 -0.04 2.99 3.04 2z91A1 PRO 14 HA 0.01 0.12 0.23 -0.51 4.44 4.29 2z91A1 PRO 14 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 2z91A1 PRO 14 HB3 0.02 -0.04 0.06 -0.04 2.02 2.01 2z91A1 PRO 14 HG2 0.02 -0.03 -0.03 -0.04 2.03 1.96 2z91A1 PRO 14 HG3 0.04 0.03 -0.21 -0.04 2.03 1.84 2z91A1 PRO 14 HD2 0.02 0.11 0.06 -0.04 3.68 3.83 2z91A1 PRO 14 HD3 0.04 0.23 -0.25 -0.04 3.65 3.62 2z91A1 SER 15 H 0.00 0.90 0.19 -0.55 8.46 9.01 2z91A1 SER 15 HA -0.01 0.01 0.35 -0.75 4.49 4.09 2z91A1 SER 15 HB2 -0.01 -0.07 0.12 -0.04 3.95 3.95 2z91A1 SER 15 HB3 -0.00 -0.08 -0.24 -0.04 3.93 3.57 2z91A1 GLN 16 H -0.01 0.35 -0.74 -0.55 8.47 7.53 2z91A1 GLN 16 HA -0.02 0.11 0.63 -0.75 4.36 4.32 2z91A1 GLN 16 HB2 -0.02 0.25 0.01 -0.04 2.15 2.34 2z91A1 GLN 16 HB3 -0.03 -0.17 0.21 -0.04 2.02 1.98 2z91A1 GLN 16 HG2 -0.01 0.09 -0.14 -0.04 2.40 2.29 2z91A1 GLN 16 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.32 2z91A1 GLN 16 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 2z91A1 GLN 16 HE22 -0.01 0.05 -0.10 -0.04 7.69 7.58 2z91A1 SER 17 H -0.05 0.16 0.16 -0.55 8.46 8.18 2z91A1 SER 17 HA -0.07 0.27 0.99 -0.75 4.49 4.94 2z91A1 SER 17 HB2 -0.06 -0.04 -0.03 -0.04 3.95 3.78 2z91A1 SER 17 HB3 -0.06 -0.04 0.06 -0.04 3.93 3.85 2z91A1 LEU 18 H -0.12 0.64 0.26 -0.55 8.37 8.61 2z91A1 LEU 18 HA -0.15 0.14 0.76 -0.75 4.35 4.34 2z91A1 LEU 18 HB2 -0.14 -0.00 -0.06 -0.04 1.64 1.39 2z91A1 LEU 18 HB3 -0.20 -0.06 0.15 -0.04 1.64 1.48 2z91A1 LEU 18 HG -0.31 0.06 -0.10 -0.04 1.64 1.25 2z91A1 LEU 18 HD13 -0.43 -0.01 -0.12 -0.04 0.93 0.33 2z91A1 LEU 18 HD23 -0.57 0.00 -0.37 -0.04 0.89 -0.09 2z91A1 SER 19 H -0.18 0.26 0.17 -0.55 8.46 8.16 2z91A1 SER 19 HA -0.23 0.51 1.14 -0.75 4.49 5.16 2z91A1 SER 19 HB2 -0.13 -0.03 0.05 -0.04 3.95 3.80 2z91A1 SER 19 HB3 -0.14 -0.01 0.02 -0.04 3.93 3.76 2z91A1 LEU 20 H -0.27 0.40 0.38 -0.55 8.37 8.33 2z91A1 LEU 20 HA -0.11 0.30 0.98 -0.75 4.35 4.77 2z91A1 LEU 20 HB2 -0.87 -0.08 -0.03 -0.04 1.64 0.62 2z91A1 LEU 20 HB3 -0.13 -0.01 -0.05 -0.04 1.64 1.41 2z91A1 LEU 20 HG -0.44 -0.07 -0.56 -0.04 1.64 0.54 2z91A1 LEU 20 HD13 -0.38 -0.01 -0.17 -0.04 0.93 0.33 2z91A1 LEU 20 HD23 -0.13 0.04 -0.13 -0.04 0.89 0.63 2z91A1 THR 21 H 0.08 0.78 0.45 -0.55 8.28 9.05 2z91A1 THR 21 HA 0.23 0.21 1.07 -0.75 4.39 5.14 2z91A1 THR 21 HB 0.09 -0.03 0.07 -0.04 4.32 4.42 2z91A1 THR 21 HG23 0.10 -0.00 -0.15 -0.04 1.22 1.12 2z91A1 CYS 22 H -0.25 0.58 0.31 -0.55 8.50 8.60 2z91A1 CYS 22 HA -0.12 0.30 0.94 -0.75 4.58 4.95 2z91A1 CYS 22 HB2 -0.76 -0.03 -0.06 -0.04 2.97 2.08 2z91A1 CYS 22 HB3 -1.52 -0.04 0.19 -0.04 2.97 1.56 2z91A1 THR 23 H -0.08 0.54 0.26 -0.55 8.28 8.46 2z91A1 THR 23 HA -0.12 0.18 1.04 -0.75 4.39 4.74 2z91A1 THR 23 HB -0.03 -0.04 0.13 -0.04 4.32 4.34 2z91A1 THR 23 HG23 -0.03 0.04 0.01 -0.04 1.22 1.19 2z91A1 VAL 24 H -0.09 0.58 0.41 -0.55 8.24 8.59 2z91A1 VAL 24 HA 0.02 0.37 1.02 -0.75 4.13 4.78 2z91A1 VAL 24 HB -0.14 -0.02 0.11 -0.04 2.12 2.03 2z91A1 VAL 24 HG13 0.14 -0.00 -0.09 -0.04 0.97 0.97 2z91A1 VAL 24 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.72 2z91A1 THR 25 H 0.03 0.68 0.33 -0.55 8.28 8.77 2z91A1 THR 25 HA 0.01 0.07 0.79 -0.75 4.39 4.51 2z91A1 THR 25 HB 0.01 -0.08 0.03 -0.04 4.32 4.24 2z91A1 THR 25 HG23 -0.00 0.00 -0.26 -0.04 1.22 0.92 2z91A1 GLY 26 H 0.02 0.12 0.12 -0.55 8.43 8.16 2z91A1 GLY 26 HA2 0.03 -0.02 0.32 -0.51 4.01 3.84 2z91A1 GLY 26 HA3 0.03 0.22 0.76 -0.51 4.01 4.52 2z91A1 TYR 27 H 0.11 0.20 -0.16 -0.55 8.29 7.89 2z91A1 TYR 27 HA 0.05 0.02 0.43 -0.75 4.56 4.30 2z91A1 TYR 27 HB2 0.05 0.22 -0.36 -0.04 3.06 2.93 2z91A1 TYR 27 HB3 0.15 0.01 -0.27 -0.04 2.98 2.83 2z91A1 TYR 27 HD2 0.23 0.02 -0.37 -0.04 7.15 6.98 2z91A1 TYR 27 HE2 0.30 -0.10 -0.02 -0.04 6.85 6.99 2z91A1 SER 28 H -0.32 0.15 0.10 -0.55 8.46 7.84 2z91A1 SER 28 HA -0.01 0.19 0.69 -0.75 4.49 4.60 2z91A1 SER 28 HB2 -0.07 0.10 0.09 -0.04 3.95 4.03 2z91A1 SER 28 HB3 -0.14 0.01 0.21 -0.04 3.93 3.97 2z91A1 ILE 29 H -0.18 0.24 0.16 -0.55 8.25 7.92 2z91A1 ILE 29 HA -0.22 0.17 0.26 -0.75 4.18 3.63 2z91A1 ILE 29 HB -1.64 0.08 0.02 -0.04 1.89 0.31 2z91A1 ILE 29 HG12 -0.27 -0.08 0.00 -0.04 1.49 1.10 2z91A1 ILE 29 HG13 -0.29 0.04 -0.35 -0.04 1.21 0.57 2z91A1 ILE 29 HG23 -1.27 0.02 -0.07 -0.04 0.93 -0.43 2z91A1 ILE 29 HD13 -0.28 -0.00 -0.27 -0.04 0.88 0.29 2z91A1 THR 30 H 0.01 -0.11 -0.72 -0.55 8.28 6.91 2z91A1 THR 30 HA 0.12 0.45 0.88 -0.75 4.39 5.08 2z91A1 THR 30 HB 0.03 0.04 0.11 -0.04 4.32 4.45 2z91A1 THR 30 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 2z91A1 SER 31 H 0.16 0.39 -0.06 -0.55 8.46 8.40 2z91A1 SER 31 HA -0.05 0.05 0.54 -0.75 4.49 4.27 2z91A1 SER 31 HB2 0.06 0.14 0.22 -0.04 3.95 4.33 2z91A1 SER 31 HB3 -0.04 -0.02 0.01 -0.04 3.93 3.83 2z91A1 GLY 32 H 0.72 0.31 0.03 -0.55 8.43 8.94 2z91A1 GLY 32 HA2 0.39 0.11 0.46 -0.51 4.01 4.46 2z91A1 GLY 32 HA3 0.25 -0.05 0.28 -0.51 4.01 3.98 2z91A1 TYR 33 H 0.00 0.03 0.08 -0.55 8.29 7.84 2z91A1 TYR 33 HA -0.19 0.01 0.30 -0.75 4.56 3.93 2z91A1 TYR 33 HB2 -0.50 0.40 0.20 -0.04 3.06 3.13 2z91A1 TYR 33 HB3 -1.06 -0.00 0.08 -0.04 2.98 1.95 2z91A1 TYR 33 HD2 -0.52 -0.02 -0.39 -0.04 7.15 6.18 2z91A1 TYR 33 HE2 -0.54 0.00 -0.21 -0.04 6.85 6.07 2z91A1 ASN 34 H -0.30 0.42 0.34 -0.55 8.53 8.45 2z91A1 ASN 34 HA -0.27 0.18 0.74 -0.75 4.76 4.65 2z91A1 ASN 34 HB2 -0.33 0.09 0.13 -0.04 2.88 2.73 2z91A1 ASN 34 HB3 -1.03 -0.01 -0.12 -0.04 2.79 1.59 2z91A1 ASN 34 HD21 -0.51 -0.02 -0.09 -0.04 7.03 6.36 2z91A1 ASN 34 HD22 -1.15 0.00 -0.12 -0.04 7.74 6.42 2z91A1 TRP 35 H -0.09 0.57 0.20 -0.55 7.97 8.10 2z91A1 TRP 35 HA -0.29 0.30 1.21 -0.75 4.62 5.08 2z91A1 TRP 35 HB2 -0.92 -0.02 0.18 -0.04 3.23 2.44 2z91A1 TRP 35 HB3 -1.32 0.01 0.05 -0.04 3.23 1.93 2z91A1 TRP 35 HD1 -0.17 0.27 -0.14 -0.04 7.22 7.13 2z91A1 TRP 35 HE1 0.07 0.30 -0.18 -0.04 10.20 10.36 2z91A1 TRP 35 HE3 -0.04 0.03 -0.16 -0.04 7.59 7.38 2z91A1 TRP 35 HZ2 0.03 0.08 -0.17 -0.04 7.44 7.34 2z91A1 TRP 35 HZ3 -0.11 0.01 -0.20 -0.04 7.13 6.80 2z91A1 TRP 35 HH2 -0.24 -0.02 -0.25 -0.04 7.19 6.64 2z91A1 HIS 35 H -0.03 0.54 0.21 -0.55 8.41 8.59 2z91A1 HIS 35 HA 0.16 0.30 1.10 -0.75 4.63 5.43 2z91A1 HIS 35 HB2 -0.14 -0.06 -0.15 -0.04 3.26 2.87 2z91A1 HIS 35 HB3 0.21 -0.01 -0.02 -0.04 3.20 3.33 2z91A1 HIS 35 HD2 -0.27 0.08 -0.31 -0.04 6.97 6.42 2z91A1 HIS 35 HE1 -0.05 -0.02 -0.19 -0.04 7.75 7.46 2z91A1 TRP 36 H 0.18 0.53 0.38 -0.55 7.97 8.51 2z91A1 TRP 36 HA 0.13 0.24 0.92 -0.75 4.62 5.16 2z91A1 TRP 36 HB2 0.01 -0.04 0.09 -0.04 3.23 3.24 2z91A1 TRP 36 HB3 0.06 -0.01 -0.04 -0.04 3.23 3.20 2z91A1 TRP 36 HD1 0.23 -0.01 -0.22 -0.04 7.22 7.18 2z91A1 TRP 36 HE1 0.26 0.05 -0.47 -0.04 10.20 10.00 2z91A1 TRP 36 HE3 0.15 0.09 -0.15 -0.04 7.59 7.64 2z91A1 TRP 36 HZ2 -0.32 0.08 -0.28 -0.04 7.44 6.88 2z91A1 TRP 36 HZ3 0.06 -0.02 -0.38 -0.04 7.13 6.76 2z91A1 TRP 36 HH2 -0.10 0.02 -0.37 -0.04 7.19 6.69 2z91A1 ILE 37 H 0.27 0.87 0.32 -0.55 8.25 9.15 2z91A1 ILE 37 HA 0.11 0.08 1.08 -0.75 4.18 4.70 2z91A1 ILE 37 HB 0.15 0.00 -0.05 -0.04 1.89 1.95 2z91A1 ILE 37 HG12 0.27 -0.04 -0.14 -0.04 1.49 1.54 2z91A1 ILE 37 HG13 -0.00 -0.12 -0.67 -0.04 1.21 0.37 2z91A1 ILE 37 HG23 0.27 0.01 -0.18 -0.04 0.93 0.99 2z91A1 ILE 37 HD13 -0.47 0.01 -0.19 -0.04 0.88 0.18 2z91A1 ARG 38 H -0.01 0.53 0.32 -0.55 8.46 8.74 2z91A1 ARG 38 HA -0.06 0.30 1.24 -0.75 4.34 5.07 2z91A1 ARG 38 HB2 -0.92 0.06 -0.08 -0.04 1.90 0.93 2z91A1 ARG 38 HB3 -0.75 -0.06 -0.14 -0.04 1.80 0.81 2z91A1 ARG 38 HG2 -0.27 -0.00 0.01 -0.04 1.67 1.37 2z91A1 ARG 38 HG3 -0.78 -0.03 -0.26 -0.04 1.67 0.56 2z91A1 ARG 38 HD2 -0.60 0.09 -0.21 -0.04 3.22 2.45 2z91A1 ARG 38 HD3 -0.37 -0.02 -0.15 -0.04 3.22 2.64 2z91A1 GLN 39 H -0.21 0.59 0.30 -0.55 8.47 8.60 2z91A1 GLN 39 HA -0.13 0.30 0.99 -0.75 4.36 4.77 2z91A1 GLN 39 HB2 0.18 -0.04 -0.14 -0.04 2.15 2.12 2z91A1 GLN 39 HB3 0.16 -0.06 0.12 -0.04 2.02 2.20 2z91A1 GLN 39 HG2 0.07 -0.01 -0.21 -0.04 2.40 2.21 2z91A1 GLN 39 HG3 0.06 0.14 -0.39 -0.04 2.39 2.17 2z91A1 GLN 39 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 2z91A1 GLN 39 HE22 0.04 0.47 -0.03 -0.04 7.69 8.13 2z91A1 PHE 40 H -0.08 0.53 0.16 -0.55 8.34 8.40 2z91A1 PHE 40 HA 0.01 0.21 0.65 -0.75 4.62 4.74 2z91A1 PHE 40 HB2 0.03 -0.14 -0.02 -0.04 3.15 2.98 2z91A1 PHE 40 HB3 0.03 0.11 0.10 -0.04 3.06 3.27 2z91A1 PHE 40 HD2 0.03 0.11 -0.08 -0.04 7.28 7.29 2z91A1 PHE 40 HE2 0.03 0.02 -0.11 -0.04 7.38 7.28 2z91A1 PHE 40 HZ 0.02 -0.05 -0.11 -0.04 7.32 7.14 2z91A1 PRO 41 HA 0.10 -0.00 0.53 -0.51 4.44 4.56 2z91A1 PRO 41 HB2 0.11 0.01 0.07 -0.04 2.28 2.43 2z91A1 PRO 41 HB3 0.11 0.02 0.11 -0.04 2.02 2.21 2z91A1 PRO 41 HG2 0.13 -0.00 0.18 -0.04 2.03 2.30 2z91A1 PRO 41 HG3 0.13 0.03 0.09 -0.04 2.03 2.25 2z91A1 PRO 41 HD2 0.29 0.26 0.30 -0.04 3.68 4.50 2z91A1 PRO 41 HD3 0.15 0.12 0.12 -0.04 3.65 3.99 2z91A1 GLY 42 H 0.08 0.15 0.26 -0.55 8.43 8.38 2z91A1 GLY 42 HA2 0.06 0.01 0.34 -0.51 4.01 3.92 2z91A1 GLY 42 HA3 0.08 0.19 0.78 -0.51 4.01 4.55 2z91A1 ASN 43 H 0.10 0.53 0.19 -0.55 8.53 8.80 2z91A1 ASN 43 HA 0.07 0.07 0.28 -0.75 4.76 4.42 2z91A1 ASN 43 HB2 0.05 0.22 0.22 -0.04 2.88 3.33 2z91A1 ASN 43 HB3 0.04 -0.03 0.15 -0.04 2.79 2.90 2z91A1 ASN 43 HD21 0.04 -0.02 -0.10 -0.04 7.03 6.90 2z91A1 ASN 43 HD22 0.04 0.14 -0.15 -0.04 7.74 7.73 2z91A1 LYS 44 H 0.15 0.08 -0.35 -0.55 8.42 7.74 2z91A1 LYS 44 HA 0.11 0.04 0.46 -0.75 4.32 4.18 2z91A1 LYS 44 HB2 0.14 0.02 -0.02 -0.04 1.87 1.98 2z91A1 LYS 44 HB3 0.38 -0.05 0.01 -0.04 1.79 2.09 2z91A1 LYS 44 HG2 0.11 -0.01 0.04 -0.04 1.46 1.56 2z91A1 LYS 44 HG3 0.10 -0.02 -0.02 -0.04 1.46 1.48 2z91A1 LYS 44 HD2 0.39 -0.06 -0.23 -0.04 1.69 1.75 2z91A1 LYS 44 HD3 0.22 0.17 -0.19 -0.04 1.68 1.83 2z91A1 LYS 44 HE2 0.11 -0.06 -0.03 -0.04 2.99 2.97 2z91A1 LYS 44 HE3 0.17 0.05 0.00 -0.04 2.99 3.17 2z91A1 LEU 45 H 0.11 0.11 0.23 -0.55 8.37 8.28 2z91A1 LEU 45 HA 0.05 0.29 1.03 -0.75 4.35 4.96 2z91A1 LEU 45 HB2 0.09 -0.05 0.10 -0.04 1.64 1.74 2z91A1 LEU 45 HB3 0.12 -0.04 -0.04 -0.04 1.64 1.64 2z91A1 LEU 45 HG 0.04 0.14 -0.11 -0.04 1.64 1.68 2z91A1 LEU 45 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2z91A1 LEU 45 HD23 0.08 0.01 -0.13 -0.04 0.89 0.80 2z91A1 GLU 46 H 0.06 0.57 0.25 -0.55 8.60 8.93 2z91A1 GLU 46 HA 0.20 0.06 0.76 -0.75 4.29 4.55 2z91A1 GLU 46 HB2 0.30 0.04 -0.28 -0.04 2.09 2.11 2z91A1 GLU 46 HB3 0.03 -0.01 0.01 -0.04 1.99 1.97 2z91A1 GLU 46 HG2 0.18 0.13 -0.26 -0.04 2.34 2.34 2z91A1 GLU 46 HG3 0.22 -0.02 0.01 -0.04 2.34 2.50 2z91A1 TRP 47 H 0.38 0.14 0.12 -0.55 7.97 8.06 2z91A1 TRP 47 HA 0.10 0.07 0.66 -0.75 4.62 4.70 2z91A1 TRP 47 HB2 0.07 0.02 0.06 -0.04 3.23 3.33 2z91A1 TRP 47 HB3 0.09 -0.02 0.12 -0.04 3.23 3.38 2z91A1 TRP 47 HD1 0.02 0.01 -0.07 -0.04 7.22 7.14 2z91A1 TRP 47 HE1 1.12 0.03 -0.21 -0.04 10.20 11.09 2z91A1 TRP 47 HE3 0.11 -0.04 -0.15 -0.04 7.59 7.47 2z91A1 TRP 47 HZ2 0.21 0.02 -0.20 -0.04 7.44 7.42 2z91A1 TRP 47 HZ3 0.08 -0.03 -0.40 -0.04 7.13 6.73 2z91A1 TRP 47 HH2 -0.08 0.00 -0.45 -0.04 7.19 6.63 2z91A1 MET 48 H -0.31 0.55 0.48 -0.55 8.47 8.64 2z91A1 MET 48 HA -0.22 0.10 0.77 -0.75 4.52 4.41 2z91A1 MET 48 HB2 -0.02 0.16 0.11 -0.04 2.15 2.35 2z91A1 MET 48 HB3 -0.10 -0.04 -0.03 -0.04 2.03 1.81 2z91A1 MET 48 HG2 -0.02 -0.01 -0.15 -0.04 2.63 2.42 2z91A1 MET 48 HG3 -0.01 0.00 -0.05 -0.04 2.56 2.47 2z91A1 MET 48 HE3 0.03 -0.00 -0.12 -0.04 2.10 1.97 2z91A1 GLY 49 H -0.96 0.30 0.33 -0.55 8.43 7.56 2z91A1 GLY 49 HA2 -1.57 0.07 0.38 -0.51 4.01 2.38 2z91A1 GLY 49 HA3 -0.28 0.09 0.66 -0.51 4.01 3.98 2z91A1 TYR 50 H -0.20 0.52 0.37 -0.55 8.29 8.43 2z91A1 TYR 50 HA -0.01 0.32 0.80 -0.75 4.56 4.92 2z91A1 TYR 50 HB2 -0.52 0.00 -0.33 -0.04 3.06 2.18 2z91A1 TYR 50 HB3 -0.22 -0.07 -0.38 -0.04 2.98 2.28 2z91A1 TYR 50 HD2 0.17 0.02 -0.47 -0.04 7.15 6.84 2z91A1 TYR 50 HE2 -0.70 -0.01 -0.18 -0.04 6.85 5.92 2z91A1 ILE 51 H 0.12 0.47 0.31 -0.55 8.25 8.59 2z91A1 ILE 51 HA 0.05 0.22 0.91 -0.75 4.18 4.59 2z91A1 ILE 51 HB 0.09 -0.04 -0.19 -0.04 1.89 1.71 2z91A1 ILE 51 HG12 0.07 0.26 -0.29 -0.04 1.49 1.49 2z91A1 ILE 51 HG13 0.06 0.09 -0.32 -0.04 1.21 1.01 2z91A1 ILE 51 HG23 -0.09 0.03 -0.03 -0.04 0.93 0.79 2z91A1 ILE 51 HD13 0.07 -0.04 -0.18 -0.04 0.88 0.69 2z91A1 HIS 52 H 0.16 0.65 0.28 -0.55 8.41 8.95 2z91A1 HIS 52 HA 0.05 0.02 0.55 -0.75 4.63 4.49 2z91A1 HIS 52 HB2 -0.02 0.21 0.28 -0.04 3.26 3.70 2z91A1 HIS 52 HB3 -0.23 -0.23 0.22 -0.04 3.20 2.91 2z91A1 HIS 52 HD2 0.05 0.00 -0.09 -0.04 6.97 6.89 2z91A1 HIS 52 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.65 2z91A1 TYR 53 H 0.09 0.05 0.12 -0.55 8.29 8.00 2z91A1 TYR 53 HA 0.25 0.33 0.34 -0.75 4.56 4.73 2z91A1 TYR 53 HB2 0.18 0.10 -0.50 -0.04 3.06 2.80 2z91A1 TYR 53 HB3 0.21 -0.09 -0.16 -0.04 2.98 2.91 2z91A1 TYR 53 HD2 0.07 -0.01 -0.52 -0.04 7.15 6.65 2z91A1 TYR 53 HE2 0.02 -0.06 -0.02 -0.04 6.85 6.75 2z91A1 ARG 54 H -0.06 -0.02 -0.35 -0.55 8.46 7.48 2z91A1 ARG 54 HA 0.22 0.16 0.76 -0.75 4.34 4.72 2z91A1 ARG 54 HB2 0.20 0.06 0.01 -0.04 1.90 2.12 2z91A1 ARG 54 HB3 -0.08 -0.07 0.05 -0.04 1.80 1.67 2z91A1 ARG 54 HG2 0.12 0.04 0.06 -0.04 1.67 1.85 2z91A1 ARG 54 HG3 0.07 0.01 -0.01 -0.04 1.67 1.70 2z91A1 ARG 54 HD2 0.05 -0.25 -0.54 -0.04 3.22 2.44 2z91A1 ARG 54 HD3 0.07 -0.10 -0.00 -0.04 3.22 3.14 2z91A1 GLY 55 H 0.09 0.13 0.06 -0.55 8.43 8.16 2z91A1 GLY 55 HA2 0.07 0.11 0.20 -0.51 4.01 3.88 2z91A1 GLY 55 HA3 0.06 -0.02 0.33 -0.51 4.01 3.87 2z91A1 THR 56 H 0.08 0.24 -0.89 -0.55 8.28 7.16 2z91A1 THR 56 HA 0.03 0.02 0.55 -0.75 4.39 4.24 2z91A1 THR 56 HB 0.25 -0.05 0.12 -0.04 4.32 4.60 2z91A1 THR 56 HG23 0.08 0.03 -0.01 -0.04 1.22 1.28 2z91A1 THR 57 H -0.08 0.11 0.29 -0.55 8.28 8.05 2z91A1 THR 57 HA -0.20 0.28 1.18 -0.75 4.39 4.90 2z91A1 THR 57 HB -0.10 0.11 0.04 -0.04 4.32 4.33 2z91A1 THR 57 HG23 -0.34 -0.03 0.02 -0.04 1.22 0.83 2z91A1 ASN 58 H -0.63 0.53 0.25 -0.55 8.53 8.14 2z91A1 ASN 58 HA -0.31 0.08 0.67 -0.75 4.76 4.44 2z91A1 ASN 58 HB2 -0.47 0.06 -0.21 -0.04 2.88 2.21 2z91A1 ASN 58 HB3 -1.25 -0.06 0.03 -0.04 2.79 1.47 2z91A1 ASN 58 HD21 0.06 -0.01 -0.07 -0.04 7.03 6.98 2z91A1 ASN 58 HD22 0.07 -0.02 -0.09 -0.04 7.74 7.66 2z91A1 TYR 59 H -0.09 0.17 0.13 -0.55 8.29 7.95 2z91A1 TYR 59 HA -0.27 0.24 1.19 -0.75 4.56 4.96 2z91A1 TYR 59 HB2 -0.02 -0.03 -0.04 -0.04 3.06 2.93 2z91A1 TYR 59 HB3 -0.09 0.08 0.02 -0.04 2.98 2.95 2z91A1 TYR 59 HD2 -0.09 0.04 -0.05 -0.04 7.15 7.01 2z91A1 TYR 59 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.80 2z91A1 ASN 60 H -0.13 0.61 0.23 -0.55 8.53 8.69 2z91A1 ASN 60 HA 0.45 0.02 0.50 -0.75 4.76 4.97 2z91A1 ASN 60 HB2 0.10 0.22 0.13 -0.04 2.88 3.29 2z91A1 ASN 60 HB3 -0.00 0.03 0.25 -0.04 2.79 3.03 2z91A1 ASN 60 HD21 0.20 -0.06 0.01 -0.04 7.03 7.15 2z91A1 ASN 60 HD22 0.30 0.41 0.12 -0.04 7.74 8.53 2z91A1 THR 61 H 0.20 0.19 0.24 -0.55 8.28 8.36 2z91A1 THR 61 HA 0.11 0.09 0.35 -0.75 4.39 4.18 2z91A1 THR 61 HB 0.09 -0.01 0.08 -0.04 4.32 4.44 2z91A1 THR 61 HG23 0.07 0.01 0.01 -0.04 1.22 1.26 2z91A1 SER 62 H 0.10 0.10 -0.21 -0.55 8.46 7.91 2z91A1 SER 62 HA 0.05 0.11 0.46 -0.75 4.49 4.36 2z91A1 SER 62 HB2 0.06 0.04 0.13 -0.04 3.95 4.13 2z91A1 SER 62 HB3 0.07 -0.03 0.08 -0.04 3.93 4.01 2z91A1 LEU 63 H 0.05 0.54 -0.41 -0.55 8.37 8.00 2z91A1 LEU 63 HA 0.00 0.20 0.90 -0.75 4.35 4.70 2z91A1 LEU 63 HB2 -0.03 0.12 0.08 -0.04 1.64 1.76 2z91A1 LEU 63 HB3 -0.07 -0.05 0.08 -0.04 1.64 1.55 2z91A1 LEU 63 HG 0.05 -0.09 -0.24 -0.04 1.64 1.32 2z91A1 LEU 63 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.87 2z91A1 LEU 63 HD23 0.04 0.04 -0.04 -0.04 0.89 0.90 2z91A1 LYS 64 H 0.04 0.24 -0.03 -0.55 8.42 8.12 2z91A1 LYS 64 HA 0.02 0.01 0.30 -0.75 4.32 3.90 2z91A1 LYS 64 HB2 0.09 -0.00 0.14 -0.04 1.87 2.06 2z91A1 LYS 64 HB3 0.05 0.03 0.07 -0.04 1.79 1.90 2z91A1 LYS 64 HG2 0.08 -0.03 0.01 -0.04 1.46 1.49 2z91A1 LYS 64 HG3 0.08 0.03 -0.06 -0.04 1.46 1.47 2z91A1 LYS 64 HD2 0.30 0.04 0.08 -0.04 1.69 2.07 2z91A1 LYS 64 HD3 0.20 -0.03 -0.04 -0.04 1.68 1.77 2z91A1 LYS 64 HE2 0.14 0.03 0.02 -0.04 2.99 3.14 2z91A1 LYS 64 HE3 0.19 -0.03 0.02 -0.04 2.99 3.13 2z91A1 SER 65 H -0.00 0.07 -0.44 -0.55 8.46 7.54 2z91A1 SER 65 HA -0.01 0.16 0.67 -0.75 4.49 4.56 2z91A1 SER 65 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.98 2z91A1 SER 65 HB3 0.01 -0.05 0.02 -0.04 3.93 3.87 2z91A1 ARG 66 H -0.06 0.50 0.02 -0.55 8.46 8.37 2z91A1 ARG 66 HA -0.06 0.19 0.99 -0.75 4.34 4.72 2z91A1 ARG 66 HB2 -0.05 0.01 0.06 -0.04 1.90 1.89 2z91A1 ARG 66 HB3 -0.05 0.03 0.14 -0.04 1.80 1.88 2z91A1 ARG 66 HG2 -0.02 0.03 -0.13 -0.04 1.67 1.51 2z91A1 ARG 66 HG3 -0.02 -0.15 -0.20 -0.04 1.67 1.26 2z91A1 ARG 66 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.10 2z91A1 ARG 66 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 2z91A1 ILE 67 H -0.18 0.27 -0.00 -0.55 8.25 7.78 2z91A1 ILE 67 HA -0.21 0.43 1.15 -0.75 4.18 4.80 2z91A1 ILE 67 HB -0.22 -0.04 -0.02 -0.04 1.89 1.57 2z91A1 ILE 67 HG12 -0.48 -0.05 -0.19 -0.04 1.49 0.72 2z91A1 ILE 67 HG13 -0.25 0.10 0.02 -0.04 1.21 1.04 2z91A1 ILE 67 HG23 -0.74 0.01 -0.21 -0.04 0.93 -0.06 2z91A1 ILE 67 HD13 -0.18 -0.00 -0.14 -0.04 0.88 0.52 2z91A1 SER 68 H -0.24 0.40 0.28 -0.55 8.46 8.35 2z91A1 SER 68 HA -0.17 0.09 0.64 -0.75 4.49 4.29 2z91A1 SER 68 HB2 -0.06 0.11 -0.14 -0.04 3.95 3.81 2z91A1 SER 68 HB3 -0.07 -0.03 0.03 -0.04 3.93 3.82 2z91A1 ILE 69 H 0.34 0.23 0.12 -0.55 8.25 8.40 2z91A1 ILE 69 HA 0.22 0.36 1.07 -0.75 4.18 5.07 2z91A1 ILE 69 HB 0.38 -0.04 0.03 -0.04 1.89 2.22 2z91A1 ILE 69 HG12 0.31 0.09 -0.09 -0.04 1.49 1.76 2z91A1 ILE 69 HG13 0.21 -0.15 -0.39 -0.04 1.21 0.84 2z91A1 ILE 69 HG23 0.44 0.05 -0.15 -0.04 0.93 1.23 2z91A1 ILE 69 HD13 0.35 0.01 -0.26 -0.04 0.88 0.94 2z91A1 THR 70 H 0.32 0.39 0.23 -0.55 8.28 8.67 2z91A1 THR 70 HA 0.18 0.20 0.81 -0.75 4.39 4.82 2z91A1 THR 70 HB 0.19 -0.02 0.12 -0.04 4.32 4.58 2z91A1 THR 70 HG23 0.12 -0.00 -0.27 -0.04 1.22 1.03 2z91A1 ARG 71 H 0.17 0.23 0.22 -0.55 8.46 8.53 2z91A1 ARG 71 HA -0.00 0.13 0.91 -0.75 4.34 4.62 2z91A1 ARG 71 HB2 -0.03 0.12 0.08 -0.04 1.90 2.02 2z91A1 ARG 71 HB3 0.06 0.07 -0.22 -0.04 1.80 1.67 2z91A1 ARG 71 HG2 0.06 -0.05 -0.02 -0.04 1.67 1.62 2z91A1 ARG 71 HG3 0.03 -0.15 -0.30 -0.04 1.67 1.21 2z91A1 ARG 71 HD2 -0.08 -0.00 -0.19 -0.04 3.22 2.90 2z91A1 ARG 71 HD3 -0.03 0.12 -0.20 -0.04 3.22 3.06 2z91A1 ASP 72 H -0.06 0.80 0.21 -0.55 8.40 8.79 2z91A1 ASP 72 HA 0.09 0.14 0.86 -0.75 4.63 4.97 2z91A1 ASP 72 HB2 0.28 0.08 -0.07 -0.04 2.71 2.96 2z91A1 ASP 72 HB3 0.11 0.05 0.13 -0.04 2.70 2.95 2z91A1 SER 73 H 0.02 0.22 0.01 -0.55 8.46 8.17 2z91A1 SER 73 HA -0.04 0.07 0.39 -0.75 4.49 4.15 2z91A1 SER 73 HB2 0.01 -0.07 0.16 -0.04 3.95 4.01 2z91A1 SER 73 HB3 -0.01 0.05 0.00 -0.04 3.93 3.93 2z91A1 SER 74 H 0.01 0.09 -0.06 -0.55 8.46 7.95 2z91A1 SER 74 HA -0.01 0.05 0.34 -0.75 4.49 4.13 2z91A1 SER 74 HB2 0.01 0.07 -0.01 -0.04 3.95 3.97 2z91A1 SER 74 HB3 0.01 -0.00 0.10 -0.04 3.93 4.00 2z91A1 LYS 75 H 0.01 0.14 -0.43 -0.55 8.42 7.58 2z91A1 LYS 75 HA -0.01 0.18 0.81 -0.75 4.32 4.55 2z91A1 LYS 75 HB2 0.03 -0.00 0.03 -0.04 1.87 1.89 2z91A1 LYS 75 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 2z91A1 LYS 75 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 2z91A1 LYS 75 HG3 0.03 -0.11 -0.12 -0.04 1.46 1.22 2z91A1 LYS 75 HD2 0.11 -0.02 -0.04 -0.04 1.69 1.70 2z91A1 LYS 75 HD3 0.07 0.03 -0.03 -0.04 1.68 1.70 2z91A1 LYS 75 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2z91A1 LYS 75 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 2z91A1 ASN 76 H -0.05 0.67 -0.00 -0.55 8.53 8.60 2z91A1 ASN 76 HA -0.11 -0.10 0.43 -0.75 4.76 4.22 2z91A1 ASN 76 HB2 -0.05 -0.03 -0.04 -0.04 2.88 2.72 2z91A1 ASN 76 HB3 -0.06 0.22 0.24 -0.04 2.79 3.15 2z91A1 ASN 76 HD21 -0.03 0.12 -0.05 -0.04 7.03 7.02 2z91A1 ASN 76 HD22 -0.04 0.70 0.12 -0.04 7.74 8.47 2z91A1 GLN 77 H -0.13 0.26 0.04 -0.55 8.47 8.10 2z91A1 GLN 77 HA -0.18 0.21 0.87 -0.75 4.36 4.50 2z91A1 GLN 77 HB2 -0.42 -0.03 -0.01 -0.04 2.15 1.65 2z91A1 GLN 77 HB3 -0.16 0.04 0.14 -0.04 2.02 2.00 2z91A1 GLN 77 HG2 -0.07 0.20 -0.49 -0.04 2.40 2.00 2z91A1 GLN 77 HG3 -0.12 -0.15 -0.08 -0.04 2.39 2.00 2z91A1 GLN 77 HE21 0.18 0.00 -0.08 -0.04 6.97 7.04 2z91A1 GLN 77 HE22 0.25 -0.09 -0.08 -0.04 7.69 7.73 2z91A1 PHE 78 H -0.52 0.48 0.38 -0.55 8.34 8.12 2z91A1 PHE 78 HA -0.46 0.03 1.06 -0.75 4.62 4.50 2z91A1 PHE 78 HB2 0.01 0.16 0.12 -0.04 3.15 3.41 2z91A1 PHE 78 HB3 -0.20 -0.06 -0.06 -0.04 3.06 2.70 2z91A1 PHE 78 HD2 -0.00 0.00 -0.16 -0.04 7.28 7.07 2z91A1 PHE 78 HE2 -0.44 0.02 -0.20 -0.04 7.38 6.73 2z91A1 PHE 78 HZ -0.24 0.00 -0.05 -0.04 7.32 7.00 2z91A1 PHE 79 H 0.24 0.78 0.39 -0.55 8.34 9.20 2z91A1 PHE 79 HA 0.17 0.30 1.26 -0.75 4.62 5.60 2z91A1 PHE 79 HB2 0.03 -0.08 -0.07 -0.04 3.15 2.99 2z91A1 PHE 79 HB3 -0.03 0.11 0.14 -0.04 3.06 3.24 2z91A1 PHE 79 HD2 0.04 0.03 -0.20 -0.04 7.28 7.10 2z91A1 PHE 79 HE2 0.02 -0.01 -0.24 -0.04 7.38 7.11 2z91A1 PHE 79 HZ 0.01 -0.02 -0.15 -0.04 7.32 7.12 2z91A1 LEU 80 H -0.11 0.48 0.35 -0.55 8.37 8.55 2z91A1 LEU 80 HA -0.22 0.26 1.02 -0.75 4.35 4.65 2z91A1 LEU 80 HB2 -2.32 0.02 -0.11 -0.04 1.64 -0.81 2z91A1 LEU 80 HB3 -1.62 -0.04 0.05 -0.04 1.64 -0.01 2z91A1 LEU 80 HG -0.54 0.02 -0.53 -0.04 1.64 0.55 2z91A1 LEU 80 HD13 -0.33 0.00 -0.13 -0.04 0.93 0.44 2z91A1 LEU 80 HD23 -0.75 -0.01 -0.18 -0.04 0.89 -0.10 2z91A1 GLN 81 H -0.17 0.55 0.31 -0.55 8.47 8.62 2z91A1 GLN 81 HA -0.20 0.48 1.15 -0.75 4.36 5.04 2z91A1 GLN 81 HB2 -0.10 -0.04 0.11 -0.04 2.15 2.08 2z91A1 GLN 81 HB3 -0.11 -0.00 -0.02 -0.04 2.02 1.84 2z91A1 GLN 81 HG2 -0.12 0.03 -0.09 -0.04 2.40 2.18 2z91A1 GLN 81 HG3 -0.08 -0.11 -0.47 -0.04 2.39 1.68 2z91A1 GLN 81 HE21 -0.02 -0.02 -0.15 -0.04 6.97 6.74 2z91A1 GLN 81 HE22 0.01 0.01 -0.23 -0.04 7.69 7.44 2z91A1 LEU 82 H -0.18 0.60 0.24 -0.55 8.37 8.48 2z91A1 LEU 82 HA -0.12 0.26 0.93 -0.75 4.35 4.66 2z91A1 LEU 82 HB2 -0.12 -0.05 -0.08 -0.04 1.64 1.35 2z91A1 LEU 82 HB3 -0.11 -0.07 0.13 -0.04 1.64 1.55 2z91A1 LEU 82 HG -0.03 0.17 -0.20 -0.04 1.64 1.54 2z91A1 LEU 82 HD13 -0.05 -0.00 -0.10 -0.04 0.93 0.74 2z91A1 LEU 82 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.80 2z91A1 ASN 82 H -0.08 0.80 0.24 -0.55 8.53 8.94 2z91A1 ASN 82 HA -0.06 0.01 0.66 -0.75 4.76 4.61 2z91A1 ASN 82 HB2 -0.05 0.05 0.13 -0.04 2.88 2.97 2z91A1 ASN 82 HB3 -0.04 -0.04 0.07 -0.04 2.79 2.73 2z91A1 ASN 82 HD21 -0.06 -0.06 -0.09 -0.04 7.03 6.78 2z91A1 ASN 82 HD22 -0.05 0.07 -0.02 -0.04 7.74 7.70 2z91A1 SER 82 H -0.03 0.13 0.02 -0.55 8.46 8.03 2z91A1 SER 82 HA -0.02 0.15 0.27 -0.75 4.49 4.13 2z91A1 SER 82 HB2 -0.02 0.08 -0.16 -0.04 3.95 3.80 2z91A1 SER 82 HB3 -0.01 -0.06 0.16 -0.04 3.93 3.98 2z91A1 VAL 82 H -0.02 0.55 -0.11 -0.55 8.24 8.11 2z91A1 VAL 82 HA 0.01 0.11 0.33 -0.75 4.13 3.83 2z91A1 VAL 82 HB 0.02 -0.01 -0.07 -0.04 2.12 2.02 2z91A1 VAL 82 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 2z91A1 VAL 82 HG23 -0.01 -0.00 -0.32 -0.04 0.95 0.57 2z91A1 THR 83 H 0.04 0.24 0.20 -0.55 8.28 8.21 2z91A1 THR 83 HA 0.02 0.13 0.74 -0.75 4.39 4.53 2z91A1 THR 83 HB 0.02 -0.07 0.16 -0.04 4.32 4.38 2z91A1 THR 83 HG23 0.01 0.07 -0.13 -0.04 1.22 1.13 2z91A1 THR 84 H 0.03 0.18 0.15 -0.55 8.28 8.10 2z91A1 THR 84 HA 0.07 0.26 0.47 -0.75 4.39 4.44 2z91A1 THR 84 HB 0.06 0.05 0.16 -0.04 4.32 4.56 2z91A1 THR 84 HG23 0.04 0.04 0.14 -0.04 1.22 1.40 2z91A1 GLU 85 H 0.03 0.01 -0.35 -0.55 8.60 7.75 2z91A1 GLU 85 HA 0.01 0.10 0.39 -0.75 4.29 4.04 2z91A1 GLU 85 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.02 2z91A1 GLU 85 HB3 -0.06 0.05 0.07 -0.04 1.99 2.01 2z91A1 GLU 85 HG2 -0.00 -0.11 0.04 -0.04 2.34 2.23 2z91A1 GLU 85 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 2z91A1 ASP 86 H 0.10 0.55 -0.54 -0.55 8.40 7.96 2z91A1 ASP 86 HA 0.31 0.15 0.64 -0.75 4.63 4.97 2z91A1 ASP 86 HB2 0.10 0.10 0.05 -0.04 2.71 2.91 2z91A1 ASP 86 HB3 0.17 -0.00 0.04 -0.04 2.70 2.87 2z91A1 THR 87 H 0.16 0.48 -0.09 -0.55 8.28 8.28 2z91A1 THR 87 HA 0.16 0.16 0.62 -0.75 4.39 4.57 2z91A1 THR 87 HB 0.14 0.08 0.29 -0.04 4.32 4.79 2z91A1 THR 87 HG23 0.12 -0.01 -0.03 -0.04 1.22 1.26 2z91A1 ALA 88 H 0.22 0.50 0.44 -0.55 8.40 9.00 2z91A1 ALA 88 HA 0.03 0.02 0.46 -0.75 4.34 4.10 2z91A1 ALA 88 HB3 -0.33 0.04 -0.30 -0.04 1.41 0.77 2z91A1 THR 89 H -0.15 0.64 0.29 -0.55 8.28 8.51 2z91A1 THR 89 HA -0.04 0.12 0.67 -0.75 4.39 4.38 2z91A1 THR 89 HB -0.12 -0.03 0.16 -0.04 4.32 4.29 2z91A1 THR 89 HG23 -0.45 -0.01 -0.24 -0.04 1.22 0.49 2z91A1 TYR 90 H 0.15 0.75 0.24 -0.55 8.29 8.87 2z91A1 TYR 90 HA 0.06 0.16 0.98 -0.75 4.56 5.01 2z91A1 TYR 90 HB2 0.02 0.08 0.11 -0.04 3.06 3.23 2z91A1 TYR 90 HB3 0.20 -0.02 -0.09 -0.04 2.98 3.02 2z91A1 TYR 90 HD2 -0.06 0.05 -0.14 -0.04 7.15 6.96 2z91A1 TYR 90 HE2 -0.07 0.02 -0.07 -0.04 6.85 6.69 2z91A1 TYR 91 H 0.37 0.89 0.42 -0.55 8.29 9.42 2z91A1 TYR 91 HA 0.21 0.05 0.99 -0.75 4.56 5.05 2z91A1 TYR 91 HB2 0.27 0.01 0.03 -0.04 3.06 3.33 2z91A1 TYR 91 HB3 0.34 0.01 0.02 -0.04 2.98 3.32 2z91A1 TYR 91 HD2 0.23 0.08 -0.22 -0.04 7.15 7.20 2z91A1 TYR 91 HE2 0.06 0.09 -0.13 -0.04 6.85 6.83 2z91A1 CYS 92 H 0.03 0.08 0.20 -0.55 8.50 8.26 2z91A1 CYS 92 HA -0.59 0.31 1.05 -0.75 4.58 4.60 2z91A1 CYS 92 HB2 -0.76 0.12 0.09 -0.04 2.97 2.38 2z91A1 CYS 92 HB3 -2.13 0.00 -0.04 -0.04 2.97 0.77 2z91A1 ALA 93 H -0.22 0.66 0.31 -0.55 8.40 8.61 2z91A1 ALA 93 HA -0.25 0.17 0.65 -0.75 4.34 4.15 2z91A1 ALA 93 HB3 -1.03 -0.01 -0.04 -0.04 1.41 0.30 2z91A1 CYS 94 H -0.37 0.53 0.43 -0.55 8.50 8.54 2z91A1 CYS 94 HA -0.55 0.44 1.00 -0.75 4.58 4.73 2z91A1 CYS 94 HB2 -1.82 -0.02 0.07 -0.04 2.97 1.17 2z91A1 CYS 94 HB3 -1.55 0.03 -0.12 -0.04 2.97 1.28 2z91A1 ASP 95 H -0.33 0.33 0.39 -0.55 8.40 8.24 2z91A1 ASP 95 HA -0.02 0.12 0.50 -0.75 4.63 4.47 2z91A1 ASP 95 HB2 -0.11 0.24 0.27 -0.04 2.71 3.07 2z91A1 ASP 95 HB3 -0.18 0.06 -0.01 -0.04 2.70 2.53 2z91A1 ASP 96 H -0.02 0.49 0.17 -0.55 8.40 8.50 2z91A1 ASP 96 HA -0.05 0.12 0.67 -0.75 4.63 4.62 2z91A1 ASP 96 HB2 -0.09 -0.08 0.16 -0.04 2.71 2.66 2z91A1 ASP 96 HB3 -0.32 0.01 -0.02 -0.04 2.70 2.32 2z91A1 PHE 97 H 0.17 0.13 0.11 -0.55 8.34 8.20 2z91A1 PHE 97 HA -0.01 0.10 0.38 -0.75 4.62 4.33 2z91A1 PHE 97 HB2 -0.00 0.04 0.10 -0.04 3.15 3.25 2z91A1 PHE 97 HB3 -0.01 -0.03 0.16 -0.04 3.06 3.14 2z91A1 PHE 97 HD2 0.03 -0.01 -0.08 -0.04 7.28 7.18 2z91A1 PHE 97 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.28 2z91A1 PHE 97 HZ -0.14 0.01 -0.02 -0.04 7.32 7.13 2z91A1 TYR 98 H -0.61 0.02 -0.27 -0.55 8.29 6.89 2z91A1 TYR 98 HA -0.33 0.24 0.95 -0.75 4.56 4.66 2z91A1 TYR 98 HB2 -1.85 -0.02 -0.07 -0.04 3.06 1.07 2z91A1 TYR 98 HB3 -0.90 -0.02 0.17 -0.04 2.98 2.18 2z91A1 TYR 98 HD2 -0.16 0.01 0.03 -0.04 7.15 6.99 2z91A1 TYR 98 HE2 -0.05 0.00 -0.01 -0.04 6.85 6.76 2z91A1 SER 99 H -0.23 0.29 -0.09 -0.55 8.46 7.88 2z91A1 SER 99 HA -0.37 0.02 0.33 -0.75 4.49 3.72 2z91A1 SER 99 HB2 -0.20 0.01 0.10 -0.04 3.95 3.81 2z91A1 SER 99 HB3 -0.20 0.39 0.67 -0.04 3.93 4.74 2z91A1 ASP 101 H -0.45 0.28 0.20 -0.55 8.40 7.88 2z91A1 ASP 101 HA -0.23 0.28 0.96 -0.75 4.63 4.89 2z91A1 ASP 101 HB2 -0.00 0.07 0.06 -0.04 2.71 2.79 2z91A1 ASP 101 HB3 -0.09 0.01 -0.15 -0.04 2.70 2.43 2z91A1 TYR 102 H -0.16 0.58 0.36 -0.55 8.29 8.52 2z91A1 TYR 102 HA 0.08 0.14 0.90 -0.75 4.56 4.92 2z91A1 TYR 102 HB2 -0.26 -0.06 0.03 -0.04 3.06 2.73 2z91A1 TYR 102 HB3 -0.06 0.08 0.02 -0.04 2.98 2.98 2z91A1 TYR 102 HD2 -0.26 0.00 -0.10 -0.04 7.15 6.75 2z91A1 TYR 102 HE2 -0.06 -0.02 -0.09 -0.04 6.85 6.64 2z91A1 TRP 103 H 0.36 0.20 0.21 -0.55 7.97 8.20 2z91A1 TRP 103 HA 0.00 0.25 1.13 -0.75 4.62 5.24 2z91A1 TRP 103 HB2 -0.05 -0.00 0.05 -0.04 3.23 3.18 2z91A1 TRP 103 HB3 -0.03 0.09 0.13 -0.04 3.23 3.38 2z91A1 TRP 103 HD1 -0.14 -0.12 -0.45 -0.04 7.22 6.48 2z91A1 TRP 103 HE1 -0.16 -0.03 -0.16 -0.04 10.20 9.82 2z91A1 TRP 103 HE3 -0.31 0.04 -0.08 -0.04 7.59 7.20 2z91A1 TRP 103 HZ2 -0.13 -0.02 -0.12 -0.04 7.44 7.14 2z91A1 TRP 103 HZ3 -0.33 0.01 -0.15 -0.04 7.13 6.61 2z91A1 TRP 103 HH2 -0.10 -0.03 -0.13 -0.04 7.19 6.89 2z91A1 GLY 104 H 0.29 0.22 0.28 -0.55 8.43 8.67 2z91A1 GLY 104 HA2 0.14 0.42 0.91 -0.51 4.01 4.97 2z91A1 GLY 104 HA3 0.14 -0.14 0.37 -0.51 4.01 3.88 2z91A1 GLN 105 H 0.12 0.16 0.29 -0.55 8.47 8.49 2z91A1 GLN 105 HA 0.16 0.09 0.53 -0.75 4.36 4.38 2z91A1 GLN 105 HB2 0.07 0.03 0.15 -0.04 2.15 2.35 2z91A1 GLN 105 HB3 0.07 -0.00 0.18 -0.04 2.02 2.23 2z91A1 GLN 105 HG2 0.07 -0.17 0.26 -0.04 2.40 2.51 2z91A1 GLN 105 HG3 0.05 0.27 0.01 -0.04 2.39 2.68 2z91A1 GLN 105 HE21 0.01 -0.04 0.04 -0.04 6.97 6.95 2z91A1 GLN 105 HE22 0.02 0.10 0.05 -0.04 7.69 7.81 2z91A1 GLY 106 H 0.14 -0.14 -0.12 -0.55 8.43 7.77 2z91A1 GLY 106 HA2 -0.14 0.14 0.39 -0.51 4.01 3.88 2z91A1 GLY 106 HA3 -0.44 0.15 0.57 -0.51 4.01 3.78 2z91A1 THR 107 H -0.07 0.62 0.27 -0.55 8.28 8.55 2z91A1 THR 107 HA -0.03 0.15 0.90 -0.75 4.39 4.66 2z91A1 THR 107 HB 0.04 -0.06 -0.17 -0.04 4.32 4.09 2z91A1 THR 107 HG23 0.05 0.02 -0.14 -0.04 1.22 1.11 2z91A1 ILE 108 H -0.03 0.13 0.13 -0.55 8.25 7.94 2z91A1 ILE 108 HA 0.03 0.13 0.73 -0.75 4.18 4.32 2z91A1 ILE 108 HB -0.04 0.02 0.03 -0.04 1.89 1.86 2z91A1 ILE 108 HG12 -0.03 0.01 -0.10 -0.04 1.49 1.33 2z91A1 ILE 108 HG13 -0.04 -0.04 -0.02 -0.04 1.21 1.07 2z91A1 ILE 108 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 2z91A1 ILE 108 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 2z91A1 VAL 109 H 0.12 0.61 0.40 -0.55 8.24 8.82 2z91A1 VAL 109 HA -0.04 0.36 1.04 -0.75 4.13 4.74 2z91A1 VAL 109 HB -0.04 -0.05 0.12 -0.04 2.12 2.11 2z91A1 VAL 109 HG13 -0.12 -0.02 -0.23 -0.04 0.97 0.56 2z91A1 VAL 109 HG23 -0.20 0.04 -0.19 -0.04 0.95 0.56 2z91A1 THR 110 H -0.03 0.77 0.36 -0.55 8.28 8.83 2z91A1 THR 110 HA 0.06 0.09 1.03 -0.75 4.39 4.82 2z91A1 THR 110 HB -0.08 0.02 0.10 -0.04 4.32 4.33 2z91A1 THR 110 HG23 0.05 -0.02 -0.18 -0.04 1.22 1.03 2z91A1 VAL 111 H 0.09 0.17 0.12 -0.55 8.24 8.08 2z91A1 VAL 111 HA 0.05 0.47 0.86 -0.75 4.13 4.75 2z91A1 VAL 111 HB 0.08 -0.09 0.03 -0.04 2.12 2.09 2z91A1 VAL 111 HG13 0.04 -0.01 -0.55 -0.04 0.97 0.41 2z91A1 VAL 111 HG23 0.06 0.02 -0.32 -0.04 0.95 0.66 2z91A1 SER 112 H 0.09 0.54 0.10 -0.55 8.46 8.64 2z91A1 SER 112 HA 0.09 0.01 0.62 -0.75 4.49 4.45 2z91A1 SER 112 HB2 0.28 0.10 -0.16 -0.04 3.95 4.13 2z91A1 SER 112 HB3 0.36 0.07 -0.23 -0.04 3.93 4.09 2z91A1 SER 113 H 0.04 0.09 0.17 -0.55 8.46 8.22 2z91A1 SER 113 HA 0.03 0.15 0.67 -0.75 4.49 4.59 2z91A1 SER 113 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 2z91A1 SER 113 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 2z91A1 ALA 114 H 0.00 -0.13 -0.13 -0.55 8.40 7.60 2z91A1 ALA 114 HA -0.10 0.04 0.35 -0.75 4.34 3.88 2z91A1 ALA 114 HB3 -0.46 0.01 0.01 -0.04 1.41 0.93 2z91A1 LYS 115 H -0.04 0.12 0.12 -0.55 8.42 8.08 2z91A1 LYS 115 HA 0.11 0.18 0.90 -0.75 4.32 4.75 2z91A1 LYS 115 HB2 0.04 -0.01 0.07 -0.04 1.87 1.93 2z91A1 LYS 115 HB3 0.02 -0.07 0.07 -0.04 1.79 1.76 2z91A1 LYS 115 HG2 0.07 0.11 -0.57 -0.04 1.46 1.03 2z91A1 LYS 115 HG3 0.05 0.02 -0.05 -0.04 1.46 1.44 2z91A1 LYS 115 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 2z91A1 LYS 115 HD3 0.02 -0.06 0.00 -0.04 1.68 1.59 2z91A1 LYS 115 HE2 -0.01 -0.08 0.04 -0.04 2.99 2.90 2z91A1 LYS 115 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 2z91A1 THR 116 H 0.13 0.07 0.10 -0.55 8.28 8.04 2z91A1 THR 116 HA 0.28 0.20 0.33 -0.75 4.39 4.45 2z91A1 THR 116 HB 0.10 -0.06 0.11 -0.04 4.32 4.43 2z91A1 THR 116 HG23 0.16 0.06 -0.23 -0.04 1.22 1.16 2z91A1 THR 117 H 0.27 0.61 0.36 -0.55 8.28 8.98 2z91A1 THR 117 HA 0.10 0.13 0.88 -0.75 4.39 4.74 2z91A1 THR 117 HB 0.15 -0.16 0.16 -0.04 4.32 4.43 2z91A1 THR 117 HG23 0.06 0.06 0.04 -0.04 1.22 1.34 2z91A1 PRO 118 HA 0.06 0.02 0.47 -0.51 4.44 4.48 2z91A1 PRO 118 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 2z91A1 PRO 118 HB3 0.05 -0.01 0.09 -0.04 2.02 2.11 2z91A1 PRO 118 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 2z91A1 PRO 118 HG3 0.09 0.04 0.03 -0.04 2.03 2.15 2z91A1 PRO 118 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 2z91A1 PRO 118 HD3 0.08 0.16 0.15 -0.04 3.65 4.00 2z91A1 PRO 119 HA 0.04 0.31 0.44 -0.51 4.44 4.72 2z91A1 PRO 119 HB2 -0.11 -0.03 -0.21 -0.04 2.28 1.89 2z91A1 PRO 119 HB3 -0.17 -0.01 -0.17 -0.04 2.02 1.63 2z91A1 PRO 119 HG2 -0.15 -0.02 -0.15 -0.04 2.03 1.67 2z91A1 PRO 119 HG3 -0.31 0.00 -0.15 -0.04 2.03 1.53 2z91A1 PRO 119 HD2 -0.06 0.03 0.15 -0.04 3.68 3.76 2z91A1 PRO 119 HD3 -0.53 0.14 0.08 -0.04 3.65 3.30 2z91A1 SER 120 H -0.06 0.58 0.23 -0.55 8.46 8.67 2z91A1 SER 120 HA -0.20 0.13 0.85 -0.75 4.49 4.51 2z91A1 SER 120 HB2 -0.17 0.00 0.16 -0.04 3.95 3.90 2z91A1 SER 120 HB3 -0.54 -0.02 -0.02 -0.04 3.93 3.31 2z91A1 VAL 121 H -0.27 0.17 0.08 -0.55 8.24 7.66 2z91A1 VAL 121 HA -0.22 0.36 0.96 -0.75 4.13 4.48 2z91A1 VAL 121 HB -0.14 -0.04 0.05 -0.04 2.12 1.95 2z91A1 VAL 121 HG13 -0.11 -0.00 -0.26 -0.04 0.97 0.56 2z91A1 VAL 121 HG23 -0.14 0.00 -0.20 -0.04 0.95 0.57 2z91A1 TYR 122 H -0.03 0.72 0.38 -0.55 8.29 8.81 2z91A1 TYR 122 HA 0.02 0.22 0.99 -0.75 4.56 5.04 2z91A1 TYR 122 HB2 0.03 -0.09 0.11 -0.04 3.06 3.07 2z91A1 TYR 122 HB3 0.03 0.08 0.05 -0.04 2.98 3.10 2z91A1 TYR 122 HD2 0.03 0.01 -0.04 -0.04 7.15 7.11 2z91A1 TYR 122 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.75 2z91A1 PRO 123 HA 0.12 0.12 0.64 -0.51 4.44 4.81 2z91A1 PRO 123 HB2 0.12 -0.01 0.02 -0.04 2.28 2.37 2z91A1 PRO 123 HB3 0.10 0.07 0.00 -0.04 2.02 2.15 2z91A1 PRO 123 HG2 0.11 0.01 0.13 -0.04 2.03 2.24 2z91A1 PRO 123 HG3 0.11 0.06 0.12 -0.04 2.03 2.28 2z91A1 PRO 123 HD2 0.20 0.08 0.28 -0.04 3.68 4.20 2z91A1 PRO 123 HD3 0.13 0.16 0.18 -0.04 3.65 4.07 2z91A1 LEU 124 H 0.11 0.41 0.02 -0.55 8.37 8.36 2z91A1 LEU 124 HA 0.06 0.19 0.81 -0.75 4.35 4.65 2z91A1 LEU 124 HB2 0.08 -0.19 0.07 -0.04 1.64 1.56 2z91A1 LEU 124 HB3 0.04 0.05 -0.04 -0.04 1.64 1.65 2z91A1 LEU 124 HG 0.12 -0.02 -0.34 -0.04 1.64 1.36 2z91A1 LEU 124 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.86 2z91A1 LEU 124 HD23 0.07 0.06 -0.14 -0.04 0.89 0.84 2z91A1 ALA 125 H 0.06 0.22 0.05 -0.55 8.40 8.19 2z91A1 ALA 125 HA -0.12 0.17 0.88 -0.75 4.34 4.51 2z91A1 ALA 125 HB3 0.21 -0.01 -0.01 -0.04 1.41 1.56 2z91A1 PRO 126 HA 0.01 -0.03 0.39 -0.51 4.44 4.30 2z91A1 PRO 126 HB2 0.18 -0.01 0.07 -0.04 2.28 2.49 2z91A1 PRO 126 HB3 0.07 0.02 0.10 -0.04 2.02 2.17 2z91A1 PRO 126 HG2 0.08 0.02 0.08 -0.04 2.03 2.17 2z91A1 PRO 126 HG3 -0.10 0.19 0.18 -0.04 2.03 2.26 2z91A1 PRO 126 HD2 0.11 0.07 0.14 -0.04 3.68 3.96 2z91A1 PRO 126 HD3 -0.37 0.19 0.29 -0.04 3.65 3.72 2z91A1 GLY 127 H 0.02 0.10 0.08 -0.55 8.43 8.08 2z91A1 GLY 127 HA2 0.03 0.12 0.19 -0.51 4.01 3.84 2z91A1 GLY 127 HA3 0.02 0.01 0.22 -0.51 4.01 3.75 2z91A1 SER 134 HA 0.01 -0.05 0.28 -0.75 4.49 3.97 2z91A1 SER 134 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 2z91A1 SER 134 HB3 0.02 -0.07 0.13 -0.04 3.93 3.97 2z91A1 MET 135 H 0.01 0.14 0.17 -0.55 8.47 8.24 2z91A1 MET 135 HA 0.01 0.03 1.13 -0.75 4.52 4.93 2z91A1 MET 135 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.04 2z91A1 MET 135 HB3 -0.02 0.09 -0.04 -0.04 2.03 2.02 2z91A1 MET 135 HG2 -0.01 -0.01 -0.25 -0.04 2.63 2.32 2z91A1 MET 135 HG3 -0.00 -0.04 -0.29 -0.04 2.56 2.18 2z91A1 MET 135 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 2z91A1 VAL 136 H -0.00 0.83 0.37 -0.55 8.24 8.89 2z91A1 VAL 136 HA 0.00 0.15 1.01 -0.75 4.13 4.54 2z91A1 VAL 136 HB 0.07 0.00 0.04 -0.04 2.12 2.19 2z91A1 VAL 136 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.80 2z91A1 VAL 136 HG23 0.16 0.00 -0.03 -0.04 0.95 1.04 2z91A1 THR 137 H -0.08 0.17 0.20 -0.55 8.28 8.02 2z91A1 THR 137 HA -0.17 0.27 1.16 -0.75 4.39 4.90 2z91A1 THR 137 HB -0.06 -0.05 0.11 -0.04 4.32 4.28 2z91A1 THR 137 HG23 -0.06 0.01 -0.12 -0.04 1.22 1.01 2z91A1 LEU 138 H -0.34 0.73 0.42 -0.55 8.37 8.63 2z91A1 LEU 138 HA -0.31 0.22 1.00 -0.75 4.35 4.51 2z91A1 LEU 138 HB2 -0.56 0.03 0.11 -0.04 1.64 1.17 2z91A1 LEU 138 HB3 -0.36 0.04 0.04 -0.04 1.64 1.31 2z91A1 LEU 138 HG -0.97 0.02 0.03 -0.04 1.64 0.68 2z91A1 LEU 138 HD13 -1.13 0.02 -0.25 -0.04 0.93 -0.47 2z91A1 LEU 138 HD23 -0.95 -0.01 -0.07 -0.04 0.89 -0.19 2z91A1 GLY 139 H -0.03 0.54 0.36 -0.55 8.43 8.75 2z91A1 GLY 139 HA2 0.16 0.34 1.16 -0.51 4.01 5.16 2z91A1 GLY 139 HA3 0.10 -0.05 0.38 -0.51 4.01 3.93 2z91A1 CYS 140 H 0.24 0.27 0.21 -0.55 8.50 8.67 2z91A1 CYS 140 HA 0.13 0.19 0.70 -0.75 4.58 4.85 2z91A1 CYS 140 HB2 0.15 0.13 -0.24 -0.04 2.97 2.98 2z91A1 CYS 140 HB3 0.26 -0.03 -0.08 -0.04 2.97 3.08 2z91A1 LEU 141 H 0.12 0.75 0.31 -0.55 8.37 9.01 2z91A1 LEU 141 HA 0.12 0.16 1.00 -0.75 4.35 4.88 2z91A1 LEU 141 HB2 0.13 -0.04 0.04 -0.04 1.64 1.73 2z91A1 LEU 141 HB3 0.23 -0.02 0.20 -0.04 1.64 2.00 2z91A1 LEU 141 HG 0.17 0.01 -0.20 -0.04 1.64 1.58 2z91A1 LEU 141 HD13 0.10 0.03 -0.03 -0.04 0.93 0.98 2z91A1 LEU 141 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.97 2z91A1 VAL 142 H 0.10 0.82 0.31 -0.55 8.24 8.93 2z91A1 VAL 142 HA -0.05 0.21 0.81 -0.75 4.13 4.35 2z91A1 VAL 142 HB 0.05 -0.07 0.09 -0.04 2.12 2.15 2z91A1 VAL 142 HG13 -0.20 -0.01 -0.22 -0.04 0.97 0.51 2z91A1 VAL 142 HG23 -0.05 0.01 -0.30 -0.04 0.95 0.57 2z91A1 LYS 143 H 0.02 0.58 0.23 -0.55 8.42 8.69 2z91A1 LYS 143 HA 0.20 0.22 1.21 -0.75 4.32 5.19 2z91A1 LYS 143 HB2 0.10 0.00 0.11 -0.04 1.87 2.03 2z91A1 LYS 143 HB3 0.13 -0.02 -0.09 -0.04 1.79 1.77 2z91A1 LYS 143 HG2 0.23 0.02 -0.05 -0.04 1.46 1.61 2z91A1 LYS 143 HG3 0.17 0.02 -0.05 -0.04 1.46 1.56 2z91A1 LYS 143 HD2 0.13 -0.02 -0.06 -0.04 1.69 1.70 2z91A1 LYS 143 HD3 0.24 -0.00 -0.06 -0.04 1.68 1.82 2z91A1 LYS 143 HE2 0.11 0.03 -0.13 -0.04 2.99 2.96 2z91A1 LYS 143 HE3 0.07 0.00 -0.05 -0.04 2.99 2.97 2z91A1 GLY 144 H 0.04 0.28 0.18 -0.55 8.43 8.39 2z91A1 GLY 144 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 2z91A1 GLY 144 HA3 0.05 0.06 0.52 -0.51 4.01 4.13 2z91A1 TYR 145 H -0.05 0.27 -0.02 -0.55 8.29 7.95 2z91A1 TYR 145 HA -0.02 0.47 0.81 -0.75 4.56 5.07 2z91A1 TYR 145 HB2 -0.56 0.10 -0.04 -0.04 3.06 2.52 2z91A1 TYR 145 HB3 -0.22 -0.11 -0.34 -0.04 2.98 2.27 2z91A1 TYR 145 HD2 -0.08 0.08 -0.35 -0.04 7.15 6.76 2z91A1 TYR 145 HE2 -0.02 -0.01 -0.29 -0.04 6.85 6.48 2z91A1 PHE 146 H 0.24 0.61 0.26 -0.55 8.34 8.89 2z91A1 PHE 146 HA 0.21 -0.08 0.42 -0.75 4.62 4.41 2z91A1 PHE 146 HB2 0.02 0.11 -0.15 -0.04 3.15 3.09 2z91A1 PHE 146 HB3 0.08 0.11 -0.00 -0.04 3.06 3.20 2z91A1 PHE 146 HD2 0.10 0.02 -0.33 -0.04 7.28 7.03 2z91A1 PHE 146 HE2 0.11 -0.01 -0.21 -0.04 7.38 7.24 2z91A1 PHE 146 HZ 0.08 -0.05 -0.12 -0.04 7.32 7.19 2z91A1 PRO 147 HA -0.98 0.03 0.24 -0.51 4.44 3.22 2z91A1 PRO 147 HB2 -0.42 -0.03 0.11 -0.04 2.28 1.90 2z91A1 PRO 147 HB3 -1.00 0.00 -0.01 -0.04 2.02 0.97 2z91A1 PRO 147 HG2 -0.13 0.21 -0.20 -0.04 2.03 1.88 2z91A1 PRO 147 HG3 -0.15 -0.01 -0.06 -0.04 2.03 1.77 2z91A1 PRO 147 HD2 0.04 0.03 0.31 -0.04 3.68 4.02 2z91A1 PRO 147 HD3 -0.01 0.08 -0.03 -0.04 3.65 3.65 2z91A1 GLU 148 H -0.30 0.08 0.06 -0.55 8.60 7.89 2z91A1 GLU 148 HA 0.06 0.11 0.51 -0.75 4.29 4.21 2z91A1 GLU 148 HB2 -0.24 0.00 -0.01 -0.04 2.09 1.81 2z91A1 GLU 148 HB3 -0.15 -0.00 0.05 -0.04 1.99 1.84 2z91A1 GLU 148 HG2 -1.09 -0.03 -0.16 -0.04 2.34 1.01 2z91A1 GLU 148 HG3 -0.92 0.01 -0.05 -0.04 2.34 1.33 2z91A1 PRO 149 HA -0.02 0.01 0.35 -0.51 4.44 4.27 2z91A1 PRO 149 HB2 -0.03 0.10 0.08 -0.04 2.28 2.38 2z91A1 PRO 149 HB3 -0.04 0.00 0.06 -0.04 2.02 2.00 2z91A1 PRO 149 HG2 -0.05 0.02 -0.13 -0.04 2.03 1.83 2z91A1 PRO 149 HG3 -0.04 0.03 0.04 -0.04 2.03 2.02 2z91A1 PRO 149 HD2 -0.07 0.05 0.27 -0.04 3.68 3.88 2z91A1 PRO 149 HD3 -0.06 0.11 0.17 -0.04 3.65 3.83 2z91A1 VAL 150 H -0.03 0.29 0.21 -0.55 8.24 8.16 2z91A1 VAL 150 HA -0.07 0.26 0.89 -0.75 4.13 4.46 2z91A1 VAL 150 HB -0.52 -0.04 -0.18 -0.04 2.12 1.34 2z91A1 VAL 150 HG13 -0.15 -0.02 -0.21 -0.04 0.97 0.54 2z91A1 VAL 150 HG23 -0.36 -0.00 -0.03 -0.04 0.95 0.51 2z91A1 THR 151 H -0.09 0.61 0.35 -0.55 8.28 8.61 2z91A1 THR 151 HA -0.05 0.19 1.02 -0.75 4.39 4.81 2z91A1 THR 151 HB -0.04 0.03 0.04 -0.04 4.32 4.31 2z91A1 THR 151 HG23 -0.05 0.03 -0.13 -0.04 1.22 1.03 2z91A1 VAL 152 H -0.05 0.23 0.13 -0.55 8.24 8.01 2z91A1 VAL 152 HA -0.17 0.45 1.14 -0.75 4.13 4.79 2z91A1 VAL 152 HB -0.03 -0.03 0.03 -0.04 2.12 2.05 2z91A1 VAL 152 HG13 -0.30 0.00 -0.22 -0.04 0.97 0.41 2z91A1 VAL 152 HG23 -0.08 -0.01 -0.33 -0.04 0.95 0.50 2z91A1 THR 153 H -0.25 0.60 0.31 -0.55 8.28 8.39 2z91A1 THR 153 HA -0.02 0.25 0.86 -0.75 4.39 4.73 2z91A1 THR 153 HB -0.01 -0.07 -0.11 -0.04 4.32 4.09 2z91A1 THR 153 HG23 -0.03 0.02 -0.22 -0.04 1.22 0.96 2z91A1 TRP 154 H 0.20 0.28 0.08 -0.55 7.97 7.98 2z91A1 TRP 154 HA -0.01 0.28 1.09 -0.75 4.62 5.22 2z91A1 TRP 154 HB2 -0.03 0.29 0.12 -0.04 3.23 3.57 2z91A1 TRP 154 HB3 -0.02 -0.01 -0.03 -0.04 3.23 3.13 2z91A1 TRP 154 HD1 -0.04 0.04 -0.17 -0.04 7.22 7.00 2z91A1 TRP 154 HE1 -0.02 -0.02 -0.32 -0.04 10.20 9.79 2z91A1 TRP 154 HE3 -0.03 -0.05 -0.30 -0.04 7.59 7.17 2z91A1 TRP 154 HZ2 -0.00 0.04 -0.50 -0.04 7.44 6.94 2z91A1 TRP 154 HZ3 -0.06 0.01 -0.25 -0.04 7.13 6.79 2z91A1 TRP 154 HH2 -0.04 0.20 -0.50 -0.04 7.19 6.82 2z91A1 ASN 155 H 0.10 0.81 0.31 -0.55 8.53 9.20 2z91A1 ASN 155 HA 0.07 0.07 0.34 -0.75 4.76 4.48 2z91A1 ASN 155 HB2 0.14 0.02 -0.29 -0.04 2.88 2.71 2z91A1 ASN 155 HB3 0.08 0.01 0.25 -0.04 2.79 3.09 2z91A1 ASN 155 HD21 0.12 0.43 0.13 -0.04 7.03 7.67 2z91A1 ASN 155 HD22 0.09 -0.05 -0.00 -0.04 7.74 7.74 2z91A1 SER 156 H -0.01 0.11 -0.39 -0.55 8.46 7.63 2z91A1 SER 156 HA -0.02 0.03 0.15 -0.75 4.49 3.90 2z91A1 SER 156 HB2 0.02 0.24 -0.06 -0.04 3.95 4.10 2z91A1 SER 156 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 2z91A1 GLY 157 H 0.06 0.51 -0.68 -0.55 8.43 7.78 2z91A1 GLY 157 HA2 0.05 -0.05 0.22 -0.51 4.01 3.72 2z91A1 GLY 157 HA3 0.03 0.23 0.80 -0.51 4.01 4.55 2z91A1 SER 158 H 0.05 0.42 -0.13 -0.55 8.46 8.25 2z91A1 SER 158 HA 0.03 0.05 0.42 -0.75 4.49 4.24 2z91A1 SER 158 HB2 0.03 -0.03 0.12 -0.04 3.95 4.02 2z91A1 SER 158 HB3 0.03 0.04 0.12 -0.04 3.93 4.07 2z91A1 LEU 159 H 0.10 0.24 -0.41 -0.55 8.37 7.75 2z91A1 LEU 159 HA 0.02 0.16 0.75 -0.75 4.35 4.53 2z91A1 LEU 159 HB2 0.11 -0.06 -0.11 -0.04 1.64 1.54 2z91A1 LEU 159 HB3 0.16 -0.06 0.08 -0.04 1.64 1.78 2z91A1 LEU 159 HG -0.01 -0.05 -0.09 -0.04 1.64 1.44 2z91A1 LEU 159 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.72 2z91A1 LEU 159 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 2z91A1 SER 160 H 0.02 0.22 -0.20 -0.55 8.46 7.96 2z91A1 SER 160 HA 0.06 0.08 0.67 -0.75 4.49 4.55 2z91A1 SER 160 HB2 0.01 -0.04 0.05 -0.04 3.95 3.94 2z91A1 SER 160 HB3 0.03 0.19 0.10 -0.04 3.93 4.21 2z91A1 SER 161 H -0.02 0.05 0.08 -0.55 8.46 8.02 2z91A1 SER 161 HA -0.07 0.07 0.61 -0.75 4.49 4.34 2z91A1 SER 161 HB2 -0.04 0.01 0.13 -0.04 3.95 4.01 2z91A1 SER 161 HB3 -0.04 0.01 0.13 -0.04 3.93 3.99 2z91A1 GLY 162 H -0.14 0.11 0.19 -0.55 8.43 8.04 2z91A1 GLY 162 HA2 -0.21 -0.02 0.33 -0.51 4.01 3.61 2z91A1 GLY 162 HA3 -0.16 0.18 0.56 -0.51 4.01 4.07 2z91A1 VAL 163 H -0.22 0.13 -0.12 -0.55 8.24 7.49 2z91A1 VAL 163 HA -0.31 0.30 1.08 -0.75 4.13 4.45 2z91A1 VAL 163 HB -0.06 0.10 0.18 -0.04 2.12 2.29 2z91A1 VAL 163 HG13 0.13 -0.03 -0.17 -0.04 0.97 0.85 2z91A1 VAL 163 HG23 -0.12 -0.03 -0.15 -0.04 0.95 0.60 2z91A1 HIS 164 H -0.11 0.75 0.24 -0.55 8.41 8.75 2z91A1 HIS 164 HA -0.24 0.16 0.92 -0.75 4.63 4.72 2z91A1 HIS 164 HB2 -0.15 -0.04 0.11 -0.04 3.26 3.15 2z91A1 HIS 164 HB3 -0.71 0.00 -0.01 -0.04 3.20 2.43 2z91A1 HIS 164 HD2 -0.02 -0.01 -0.14 -0.04 6.97 6.76 2z91A1 HIS 164 HE1 -0.05 -0.02 -0.03 -0.04 7.75 7.60 2z91A1 THR 165 H -0.12 0.23 0.07 -0.55 8.28 7.92 2z91A1 THR 165 HA 0.03 0.09 0.98 -0.75 4.39 4.75 2z91A1 THR 165 HB -0.00 -0.01 0.18 -0.04 4.32 4.44 2z91A1 THR 165 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 2z91A1 PHE 166 H 0.25 0.54 0.34 -0.55 8.34 8.92 2z91A1 PHE 166 HA 0.06 0.12 0.67 -0.75 4.62 4.72 2z91A1 PHE 166 HB2 0.07 -0.04 0.15 -0.04 3.15 3.29 2z91A1 PHE 166 HB3 0.05 0.05 0.08 -0.04 3.06 3.21 2z91A1 PHE 166 HD2 0.05 0.07 -0.06 -0.04 7.28 7.30 2z91A1 PHE 166 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.24 2z91A1 PHE 166 HZ -0.04 -0.03 -0.07 -0.04 7.32 7.14 2z91A1 PRO 167 HA 0.10 -0.01 0.47 -0.51 4.44 4.49 2z91A1 PRO 167 HB2 0.12 0.02 0.04 -0.04 2.28 2.42 2z91A1 PRO 167 HB3 0.09 0.01 0.12 -0.04 2.02 2.20 2z91A1 PRO 167 HG2 0.10 0.01 0.10 -0.04 2.03 2.20 2z91A1 PRO 167 HG3 0.08 0.05 0.13 -0.04 2.03 2.25 2z91A1 PRO 167 HD2 0.24 0.07 0.21 -0.04 3.68 4.16 2z91A1 PRO 167 HD3 0.15 0.15 0.27 -0.04 3.65 4.18 2z91A1 ALA 168 H 0.11 0.02 0.19 -0.55 8.40 8.19 2z91A1 ALA 168 HA 0.18 0.26 0.64 -0.75 4.34 4.68 2z91A1 ALA 168 HB3 0.20 -0.04 0.00 -0.04 1.41 1.54 2z91A1 VAL 169 H 0.15 0.61 0.42 -0.55 8.24 8.86 2z91A1 VAL 169 HA 0.12 0.12 0.96 -0.75 4.13 4.58 2z91A1 VAL 169 HB 0.05 0.01 0.15 -0.04 2.12 2.29 2z91A1 VAL 169 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2z91A1 VAL 169 HG23 0.06 0.03 -0.10 -0.04 0.95 0.90 2z91A1 LEU 170 H -0.00 0.13 0.15 -0.55 8.37 8.10 2z91A1 LEU 170 HA -0.43 0.23 0.64 -0.75 4.35 4.03 2z91A1 LEU 170 HB2 -0.44 0.01 -0.01 -0.04 1.64 1.16 2z91A1 LEU 170 HB3 -0.13 -0.00 0.07 -0.04 1.64 1.53 2z91A1 LEU 170 HG -0.21 -0.10 -0.17 -0.04 1.64 1.12 2z91A1 LEU 170 HD13 -0.72 0.01 -0.24 -0.04 0.93 -0.06 2z91A1 LEU 170 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 2z91A1 GLN 171 H -0.21 0.36 0.11 -0.55 8.47 8.19 2z91A1 GLN 171 HA -0.08 -0.02 0.52 -0.75 4.36 4.03 2z91A1 GLN 171 HB2 -0.05 0.13 -0.01 -0.04 2.15 2.18 2z91A1 GLN 171 HB3 -0.06 0.07 -0.13 -0.04 2.02 1.85 2z91A1 GLN 171 HG2 -0.03 0.01 -0.09 -0.04 2.40 2.25 2z91A1 GLN 171 HG3 -0.05 0.01 -0.37 -0.04 2.39 1.94 2z91A1 GLN 171 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.88 2z91A1 GLN 171 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 2z91A1 SER 172 H -0.08 0.14 0.13 -0.55 8.46 8.10 2z91A1 SER 172 HA -0.07 0.02 0.34 -0.75 4.49 4.02 2z91A1 SER 172 HB2 -0.06 0.29 0.06 -0.04 3.95 4.19 2z91A1 SER 172 HB3 -0.06 0.02 0.20 -0.04 3.93 4.05 2z91A1 ASP 173 H -0.14 -0.01 -0.13 -0.55 8.40 7.56 2z91A1 ASP 173 HA -0.24 -0.05 0.21 -0.75 4.63 3.80 2z91A1 ASP 173 HB2 -0.19 0.24 -0.13 -0.04 2.71 2.58 2z91A1 ASP 173 HB3 -0.36 -0.02 0.15 -0.04 2.70 2.42 2z91A1 LEU 174 H -0.20 0.05 -0.44 -0.55 8.37 7.23 2z91A1 LEU 174 HA -0.04 0.20 0.60 -0.75 4.35 4.36 2z91A1 LEU 174 HB2 -0.08 0.06 -0.04 -0.04 1.64 1.54 2z91A1 LEU 174 HB3 -0.06 -0.09 -0.10 -0.04 1.64 1.34 2z91A1 LEU 174 HG -0.10 0.09 -0.41 -0.04 1.64 1.18 2z91A1 LEU 174 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 2z91A1 LEU 174 HD23 0.01 0.04 -0.19 -0.04 0.89 0.70 2z91A1 TYR 175 H -0.16 0.84 0.25 -0.55 8.29 8.67 2z91A1 TYR 175 HA -0.15 0.23 0.75 -0.75 4.56 4.64 2z91A1 TYR 175 HB2 -1.27 0.08 -0.07 -0.04 3.06 1.76 2z91A1 TYR 175 HB3 -0.38 -0.02 -0.12 -0.04 2.98 2.42 2z91A1 TYR 175 HD2 -0.04 0.06 -0.27 -0.04 7.15 6.87 2z91A1 TYR 175 HE2 0.06 0.00 -0.12 -0.04 6.85 6.75 2z91A1 THR 176 H 0.06 0.47 0.37 -0.55 8.28 8.64 2z91A1 THR 176 HA 0.15 0.19 1.06 -0.75 4.39 5.03 2z91A1 THR 176 HB 0.05 0.02 0.14 -0.04 4.32 4.48 2z91A1 THR 176 HG23 0.09 -0.00 -0.11 -0.04 1.22 1.15 2z91A1 LEU 177 H 0.22 0.90 0.43 -0.55 8.37 9.37 2z91A1 LEU 177 HA 0.17 0.17 0.79 -0.75 4.35 4.74 2z91A1 LEU 177 HB2 0.25 -0.06 -0.15 -0.04 1.64 1.64 2z91A1 LEU 177 HB3 0.25 0.00 -0.01 -0.04 1.64 1.85 2z91A1 LEU 177 HG 0.16 0.31 0.05 -0.04 1.64 2.13 2z91A1 LEU 177 HD13 0.10 -0.04 -0.08 -0.04 0.93 0.86 2z91A1 LEU 177 HD23 0.09 -0.03 -0.35 -0.04 0.89 0.56 2z91A1 SER 178 H 0.22 0.36 0.24 -0.55 8.46 8.74 2z91A1 SER 178 HA 0.16 0.27 0.98 -0.75 4.49 5.15 2z91A1 SER 178 HB2 0.16 0.02 0.01 -0.04 3.95 4.10 2z91A1 SER 178 HB3 0.10 0.01 -0.02 -0.04 3.93 3.98 2z91A1 SER 179 H 0.26 0.48 0.37 -0.55 8.46 9.03 2z91A1 SER 179 HA 0.30 0.20 1.10 -0.75 4.49 5.34 2z91A1 SER 179 HB2 0.19 -0.01 -0.17 -0.04 3.95 3.92 2z91A1 SER 179 HB3 0.36 -0.02 -0.04 -0.04 3.93 4.19 2z91A1 SER 180 H 0.18 0.58 0.29 -0.55 8.46 8.97 2z91A1 SER 180 HA -0.01 0.32 1.11 -0.75 4.49 5.15 2z91A1 SER 180 HB2 0.01 0.04 0.10 -0.04 3.95 4.05 2z91A1 SER 180 HB3 0.21 -0.04 -0.06 -0.04 3.93 3.99 2z91A1 VAL 181 H -0.50 0.61 0.36 -0.55 8.24 8.17 2z91A1 VAL 181 HA -0.47 0.39 0.93 -0.75 4.13 4.22 2z91A1 VAL 181 HB -1.90 -0.02 -0.20 -0.04 2.12 -0.05 2z91A1 VAL 181 HG13 -1.31 -0.02 -0.11 -0.04 0.97 -0.52 2z91A1 VAL 181 HG23 -0.45 0.02 -0.20 -0.04 0.95 0.28 2z91A1 THR 182 H -0.26 0.58 0.33 -0.55 8.28 8.38 2z91A1 THR 182 HA -0.18 0.30 1.21 -0.75 4.39 4.96 2z91A1 THR 182 HB -0.11 -0.05 0.13 -0.04 4.32 4.26 2z91A1 THR 182 HG23 -0.06 -0.00 -0.14 -0.04 1.22 0.98 2z91A1 VAL 183 H -0.10 0.59 0.37 -0.55 8.24 8.54 2z91A1 VAL 183 HA -0.05 0.18 0.78 -0.75 4.13 4.28 2z91A1 VAL 183 HB 0.01 0.01 0.09 -0.04 2.12 2.19 2z91A1 VAL 183 HG13 -0.11 -0.00 -0.32 -0.04 0.97 0.49 2z91A1 VAL 183 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 2z91A1 PRO 184 HA 0.02 0.19 0.65 -0.51 4.44 4.79 2z91A1 PRO 184 HB2 0.03 -0.07 0.10 -0.04 2.28 2.30 2z91A1 PRO 184 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 2z91A1 PRO 184 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 2z91A1 PRO 184 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 2z91A1 PRO 184 HD2 0.02 0.09 0.22 -0.04 3.68 3.96 2z91A1 PRO 184 HD3 -0.01 0.18 0.20 -0.04 3.65 3.97 2z91A1 SER 185 H 0.04 0.81 0.48 -0.55 8.46 9.24 2z91A1 SER 185 HA 0.12 0.04 0.37 -0.75 4.49 4.27 2z91A1 SER 185 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 2z91A1 SER 185 HB3 0.06 -0.00 -0.01 -0.04 3.93 3.93 2z91A1 SER 186 H 0.04 0.06 -0.35 -0.55 8.46 7.66 2z91A1 SER 186 HA 0.02 0.15 0.45 -0.75 4.49 4.36 2z91A1 SER 186 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2z91A1 SER 186 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 2z91A1 THR 187 H 0.08 0.65 -0.35 -0.55 8.28 8.11 2z91A1 THR 187 HA 0.05 0.11 0.80 -0.75 4.39 4.60 2z91A1 THR 187 HB 0.08 -0.03 0.01 -0.04 4.32 4.34 2z91A1 THR 187 HG23 0.04 -0.03 -0.02 -0.04 1.22 1.16 2z91A1 TRP 188 H 0.24 0.32 0.02 -0.55 7.97 8.01 2z91A1 TRP 188 HA 0.01 0.21 0.91 -0.75 4.62 5.00 2z91A1 TRP 188 HB2 0.00 -0.01 -0.08 -0.04 3.23 3.10 2z91A1 TRP 188 HB3 -0.01 -0.01 0.02 -0.04 3.23 3.20 2z91A1 TRP 188 HD1 0.04 0.05 0.07 -0.04 7.22 7.34 2z91A1 TRP 188 HE1 0.06 0.29 0.14 -0.04 10.20 10.65 2z91A1 TRP 188 HE3 0.00 -0.01 -0.22 -0.04 7.59 7.32 2z91A1 TRP 188 HZ2 0.04 0.03 -0.41 -0.04 7.44 7.07 2z91A1 TRP 188 HZ3 0.01 -0.03 -0.04 -0.04 7.13 7.03 2z91A1 TRP 188 HH2 0.02 -0.06 -0.08 -0.04 7.19 7.04 2z91A1 PRO 189 HA -1.17 0.13 0.29 -0.51 4.44 3.18 2z91A1 PRO 189 HB2 -0.65 0.03 0.13 -0.04 2.28 1.75 2z91A1 PRO 189 HB3 -2.09 0.03 0.09 -0.04 2.02 0.01 2z91A1 PRO 189 HG2 -0.44 0.03 -0.08 -0.04 2.03 1.50 2z91A1 PRO 189 HG3 -0.66 -0.01 0.05 -0.04 2.03 1.37 2z91A1 PRO 189 HD2 -0.36 0.12 0.37 -0.04 3.68 3.77 2z91A1 PRO 189 HD3 -1.04 0.07 0.04 -0.04 3.65 2.68 2z91A1 SER 190 H -0.14 0.10 -0.37 -0.55 8.46 7.50 2z91A1 SER 190 HA -0.09 -0.00 0.38 -0.75 4.49 4.02 2z91A1 SER 190 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 2z91A1 SER 190 HB3 -0.03 -0.07 0.01 -0.04 3.93 3.80 2z91A1 GLU 191 H 0.03 0.90 0.22 -0.55 8.60 9.21 2z91A1 GLU 191 HA 0.03 0.03 0.70 -0.75 4.29 4.30 2z91A1 GLU 191 HB2 0.05 -0.05 0.08 -0.04 2.09 2.12 2z91A1 GLU 191 HB3 0.09 0.10 0.09 -0.04 1.99 2.23 2z91A1 GLU 191 HG2 0.10 0.15 -0.29 -0.04 2.34 2.26 2z91A1 GLU 191 HG3 0.06 -0.07 0.04 -0.04 2.34 2.33 2z91A1 THR 192 H 0.07 0.08 0.11 -0.55 8.28 7.99 2z91A1 THR 192 HA 0.17 0.12 0.42 -0.75 4.39 4.34 2z91A1 THR 192 HB 0.07 -0.03 0.13 -0.04 4.32 4.45 2z91A1 THR 192 HG23 0.11 -0.03 -0.29 -0.04 1.22 0.97 2z91A1 VAL 193 H 0.35 0.26 0.19 -0.55 8.24 8.50 2z91A1 VAL 193 HA 0.21 0.12 0.85 -0.75 4.13 4.55 2z91A1 VAL 193 HB 0.17 0.02 0.15 -0.04 2.12 2.42 2z91A1 VAL 193 HG13 0.17 -0.01 -0.19 -0.04 0.97 0.90 2z91A1 VAL 193 HG23 0.22 0.06 -0.18 -0.04 0.95 1.00 2z91A1 THR 194 H 0.20 0.15 0.14 -0.55 8.28 8.22 2z91A1 THR 194 HA 0.11 0.31 1.06 -0.75 4.39 5.12 2z91A1 THR 194 HB 0.04 -0.10 -0.02 -0.04 4.32 4.20 2z91A1 THR 194 HG23 -0.03 0.02 -0.47 -0.04 1.22 0.70 2z91A1 CYS 195 H -0.18 0.53 0.23 -0.55 8.50 8.54 2z91A1 CYS 195 HA -0.97 0.19 1.13 -0.75 4.58 4.17 2z91A1 CYS 195 HB2 -1.31 0.06 -0.06 -0.04 2.97 1.62 2z91A1 CYS 195 HB3 -2.10 0.02 -0.07 -0.04 2.97 0.78 2z91A1 ASN 196 H -0.45 0.79 0.35 -0.55 8.53 8.67 2z91A1 ASN 196 HA -0.17 0.26 0.93 -0.75 4.76 5.02 2z91A1 ASN 196 HB2 -0.15 -0.10 0.06 -0.04 2.88 2.65 2z91A1 ASN 196 HB3 -0.11 0.09 -0.04 -0.04 2.79 2.69 2z91A1 ASN 196 HD21 -0.05 -0.04 -0.18 -0.04 7.03 6.73 2z91A1 ASN 196 HD22 -0.08 0.13 -0.13 -0.04 7.74 7.62 2z91A1 VAL 197 H -0.14 0.72 0.31 -0.55 8.24 8.58 2z91A1 VAL 197 HA -0.15 0.41 1.20 -0.75 4.13 4.84 2z91A1 VAL 197 HB -0.14 -0.06 0.01 -0.04 2.12 1.89 2z91A1 VAL 197 HG13 -0.16 -0.00 -0.25 -0.04 0.97 0.51 2z91A1 VAL 197 HG23 -0.20 -0.01 -0.35 -0.04 0.95 0.35 2z91A1 ALA 198 H -0.10 0.61 0.35 -0.55 8.40 8.71 2z91A1 ALA 198 HA -0.05 0.35 1.06 -0.75 4.34 4.94 2z91A1 ALA 198 HB3 -0.06 -0.02 0.04 -0.04 1.41 1.33 2z91A1 HIS 199 H -0.00 0.63 0.13 -0.55 8.41 8.63 2z91A1 HIS 199 HA -0.13 0.26 0.88 -0.75 4.63 4.88 2z91A1 HIS 199 HB2 -0.21 0.04 -0.09 -0.04 3.26 2.96 2z91A1 HIS 199 HB3 -0.09 -0.04 0.13 -0.04 3.20 3.15 2z91A1 HIS 199 HD2 -0.16 0.16 0.01 -0.04 6.97 6.94 2z91A1 HIS 199 HE1 0.09 0.16 -0.22 -0.04 7.75 7.75 2z91A1 PRO 200 HA -0.13 0.01 0.48 -0.51 4.44 4.29 2z91A1 PRO 200 HB2 -0.12 0.07 -0.01 -0.04 2.28 2.19 2z91A1 PRO 200 HB3 -0.09 0.03 0.09 -0.04 2.02 2.01 2z91A1 PRO 200 HG2 -0.15 0.10 0.05 -0.04 2.03 1.99 2z91A1 PRO 200 HG3 -0.09 0.05 0.00 -0.04 2.03 1.96 2z91A1 PRO 200 HD2 -0.11 0.28 0.06 -0.04 3.68 3.87 2z91A1 PRO 200 HD3 -0.09 0.07 -0.10 -0.04 3.65 3.49 2z91A1 ALA 201 H -0.52 0.24 -0.21 -0.55 8.40 7.36 2z91A1 ALA 201 HA -0.15 0.00 0.37 -0.75 4.34 3.80 2z91A1 ALA 201 HB3 -0.25 0.03 0.02 -0.04 1.41 1.18 2z91A1 SER 202 H -0.39 0.28 -0.38 -0.55 8.46 7.42 2z91A1 SER 202 HA 0.00 0.20 0.86 -0.75 4.49 4.80 2z91A1 SER 202 HB2 0.10 0.01 0.06 -0.04 3.95 4.08 2z91A1 SER 202 HB3 0.21 -0.00 -0.20 -0.04 3.93 3.89 2z91A1 SER 203 H -0.11 0.45 -0.18 -0.55 8.46 8.07 2z91A1 SER 203 HA -0.06 -0.05 0.30 -0.75 4.49 3.93 2z91A1 SER 203 HB2 -0.02 0.12 -0.10 -0.04 3.95 3.92 2z91A1 SER 203 HB3 -0.02 -0.07 0.18 -0.04 3.93 3.97 2z91A1 THR 204 H -0.01 0.31 -0.17 -0.55 8.28 7.86 2z91A1 THR 204 HA -0.00 0.20 0.80 -0.75 4.39 4.63 2z91A1 THR 204 HB 0.08 -0.11 0.08 -0.04 4.32 4.33 2z91A1 THR 204 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.04 2z91A1 LYS 205 H -0.02 0.23 0.04 -0.55 8.42 8.12 2z91A1 LYS 205 HA -0.05 0.29 0.87 -0.75 4.32 4.68 2z91A1 LYS 205 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.88 2z91A1 LYS 205 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.72 2z91A1 LYS 205 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.34 2z91A1 LYS 205 HG3 -0.03 0.05 -0.63 -0.04 1.46 0.80 2z91A1 LYS 205 HD2 -0.03 -0.01 -0.12 -0.04 1.69 1.48 2z91A1 LYS 205 HD3 -0.03 0.02 -0.12 -0.04 1.68 1.52 2z91A1 LYS 205 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.86 2z91A1 LYS 205 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 2z91A1 VAL 206 H -0.07 0.52 0.23 -0.55 8.24 8.38 2z91A1 VAL 206 HA -0.05 0.19 0.99 -0.75 4.13 4.51 2z91A1 VAL 206 HB -0.09 -0.01 0.05 -0.04 2.12 2.04 2z91A1 VAL 206 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.71 2z91A1 VAL 206 HG23 -0.05 -0.00 -0.06 -0.04 0.95 0.79 2z91A1 ASP 207 H -0.04 0.25 0.18 -0.55 8.40 8.24 2z91A1 ASP 207 HA -0.09 0.29 0.94 -0.75 4.63 5.01 2z91A1 ASP 207 HB2 -0.03 -0.00 0.09 -0.04 2.71 2.73 2z91A1 ASP 207 HB3 -0.03 -0.04 -0.11 -0.04 2.70 2.48 2z91A1 LYS 208 H -0.09 0.51 0.16 -0.55 8.42 8.43 2z91A1 LYS 208 HA 0.00 0.19 1.09 -0.75 4.32 4.85 2z91A1 LYS 208 HB2 -0.05 -0.03 0.00 -0.04 1.87 1.75 2z91A1 LYS 208 HB3 0.02 0.05 -0.07 -0.04 1.79 1.75 2z91A1 LYS 208 HG2 -0.04 -0.09 -0.28 -0.04 1.46 1.00 2z91A1 LYS 208 HG3 -0.01 0.16 -0.14 -0.04 1.46 1.42 2z91A1 LYS 208 HD2 0.04 0.01 0.09 -0.04 1.69 1.80 2z91A1 LYS 208 HD3 0.01 0.07 0.18 -0.04 1.68 1.90 2z91A1 LYS 208 HE2 0.05 0.11 0.10 -0.04 2.99 3.20 2z91A1 LYS 208 HE3 0.04 -0.04 0.08 -0.04 2.99 3.03 2z91A1 LYS 209 H 0.04 0.17 0.11 -0.55 8.42 8.19 2z91A1 LYS 209 HA 0.11 0.05 0.58 -0.75 4.32 4.30 2z91A1 LYS 209 HB2 0.07 -0.02 0.03 -0.04 1.87 1.90 2z91A1 LYS 209 HB3 0.07 -0.00 0.12 -0.04 1.79 1.94 2z91A1 LYS 209 HG2 0.14 0.03 -0.48 -0.04 1.46 1.12 2z91A1 LYS 209 HG3 0.15 -0.01 -0.08 -0.04 1.46 1.48 2z91A1 LYS 209 HD2 0.07 -0.03 -0.05 -0.04 1.69 1.63 2z91A1 LYS 209 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.64 2z91A1 LYS 209 HE2 0.08 0.03 -0.10 -0.04 2.99 2.96 2z91A1 LYS 209 HE3 0.08 -0.00 -0.06 -0.04 2.99 2.97 2z91A1 ILE 210 H 0.22 0.58 0.35 -0.55 8.25 8.85 2z91A1 ILE 210 HA 0.18 0.05 0.65 -0.75 4.18 4.30 2z91A1 ILE 210 HB 0.20 -0.02 0.23 -0.04 1.89 2.26 2z91A1 ILE 210 HG12 0.25 0.10 0.13 -0.04 1.49 1.93 2z91A1 ILE 210 HG13 0.20 -0.05 0.00 -0.04 1.21 1.32 2z91A1 ILE 210 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 2z91A1 ILE 210 HD13 0.18 -0.02 0.01 -0.04 0.88 1.01 2z91A1 VAL 211 H 0.19 0.19 0.16 -0.55 8.24 8.23 2z91A1 VAL 211 HA 0.22 0.16 0.72 -0.75 4.13 4.48 2z91A1 VAL 211 HB 0.09 0.07 0.00 -0.04 2.12 2.24 2z91A1 VAL 211 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 2z91A1 VAL 211 HG23 0.11 0.00 0.06 -0.04 0.95 1.08 2z91A1 PRO 212 HA 0.38 0.11 0.21 -0.51 4.44 4.63 2z91A1 PRO 212 HB2 -0.06 0.00 0.07 -0.04 2.28 2.26 2z91A1 PRO 212 HB3 -0.11 0.05 0.06 -0.04 2.02 1.98 2z91A1 PRO 212 HG2 -0.38 0.04 0.07 -0.04 2.03 1.72 2z91A1 PRO 212 HG3 -0.88 0.06 0.05 -0.04 2.03 1.22 2z91A1 PRO 212 HD2 -0.03 0.07 0.14 -0.04 3.68 3.82 2z91A1 PRO 212 HD3 0.00 0.21 0.26 -0.04 3.65 4.08