============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 4 0.900 -11.804 -30.113 8.801 -99.200 -91.000 PHE 12 1.000 -2.316 -38.806 9.592 -99.200 -91.000 TYR 32 0.840 -3.752 -54.885 0.803 -99.200 -91.000 TYR 48 0.840 -7.047 -47.637 10.960 -99.200 -91.000 TYR 52 0.840 3.846 -53.053 1.319 -99.200 -91.000 HIS 62 0.900 -10.481 -39.261 -0.978 -99.200 -91.000 TYR 72 0.840 -10.319 -35.244 5.389 -99.200 -91.000 TYR 77 0.840 0.312 -32.761 0.038 -99.200 -91.000 TYR 80 0.840 -1.601 -33.875 11.057 -99.200 -91.000 HIS 99 0.900 -12.734 -53.212 -22.555 -99.200 -91.000 PHE 106 1.000 -7.531 -40.661 -12.742 -99.200 -91.000 PHE 120 1.000 -2.868 -20.854 -13.211 -99.200 -91.000 HIS 123 0.900 -5.797 -16.443 -16.639 -99.200 -91.000 TYR 125 0.840 -2.582 -25.484 -11.218 -99.200 -91.000 PHE 131 1.000 7.931 -37.695 -15.302 -99.200 -91.000 PHE 154 1.000 -14.600 -34.090 -15.839 -99.200 -91.000 PHE 159 1.000 -22.195 -41.464 -8.881 -99.200 -91.000 TYR 160 0.840 -26.609 -39.902 -8.832 -99.200 -91.000 PHE 173 1.000 -11.471 -33.134 -27.203 -99.200 -91.000 HIS 174 0.900 -9.407 -41.158 -27.755 -99.200 -91.000 PHE 175 1.000 -10.676 -35.590 -20.598 -99.200 -91.000 PHE 186 1.000 -3.470 -35.488 -9.575 -99.200 -91.000 TYR 192 0.840 0.553 -26.592 1.551 -99.200 -91.000 HIS 205 0.900 -17.368 -47.733 -20.286 -99.200 -91.000 HIS 208 0.900 -19.537 -50.210 -22.748 -99.200 -91.000 HIS 209 0.900 -26.585 -51.740 -19.748 -99.200 -91.000 PHE 221 1.000 -9.217 -52.697 -3.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z33A1 ALA 1 HA 0.01 -0.11 0.20 -0.75 4.34 3.69 1z33A1 ALA 1 HB3 0.01 -0.04 0.02 -0.04 1.41 1.35 1z33A1 THR 2 H 0.13 0.70 0.26 -0.55 8.28 8.83 1z33A1 THR 2 HA 0.04 0.23 0.90 -0.75 4.39 4.80 1z33A1 THR 2 HB 0.11 -0.01 0.15 -0.04 4.32 4.53 1z33A1 THR 2 HG23 0.15 0.04 -0.19 -0.04 1.22 1.18 1z33A1 PRO 3 HA -0.12 0.13 0.45 -0.51 4.44 4.38 1z33A1 PRO 3 HB2 -0.55 -0.01 0.01 -0.04 2.28 1.68 1z33A1 PRO 3 HB3 -0.26 0.02 0.09 -0.04 2.02 1.83 1z33A1 PRO 3 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 1z33A1 PRO 3 HG3 -0.04 0.07 0.05 -0.04 2.03 2.07 1z33A1 PRO 3 HD2 0.09 0.07 0.19 -0.04 3.68 3.99 1z33A1 PRO 3 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 1z33A1 HIS 4 H 0.10 0.09 -0.30 -0.55 8.41 7.75 1z33A1 HIS 4 HA 0.04 0.20 0.82 -0.75 4.63 4.93 1z33A1 HIS 4 HB2 -0.06 0.02 -0.09 -0.04 3.26 3.10 1z33A1 HIS 4 HB3 0.02 -0.00 0.05 -0.04 3.20 3.22 1z33A1 HIS 4 HD2 -0.07 -0.01 -0.08 -0.04 6.97 6.77 1z33A1 HIS 4 HE1 -0.06 0.03 -0.04 -0.04 7.75 7.63 1z33A1 ASN 5 H 0.11 0.38 -0.30 -0.55 8.53 8.18 1z33A1 ASN 5 HA 0.13 -0.03 0.74 -0.75 4.76 4.84 1z33A1 ASN 5 HB2 0.14 -0.01 -0.31 -0.04 2.88 2.66 1z33A1 ASN 5 HB3 0.30 0.06 -0.03 -0.04 2.79 3.08 1z33A1 ASN 5 HD21 -0.14 0.01 -0.13 -0.04 7.03 6.73 1z33A1 ASN 5 HD22 -0.41 0.01 -0.15 -0.04 7.74 7.15 1z33A1 SER 6 H 0.08 -0.07 0.18 -0.55 8.46 8.11 1z33A1 SER 6 HA 0.08 0.32 0.78 -0.75 4.49 4.92 1z33A1 SER 6 HB2 0.03 0.07 0.09 -0.04 3.95 4.10 1z33A1 SER 6 HB3 0.03 -0.07 0.06 -0.04 3.93 3.90 1z33A1 ALA 7 H 0.14 -0.18 0.04 -0.55 8.40 7.84 1z33A1 ALA 7 HA 0.07 0.08 0.46 -0.75 4.34 4.20 1z33A1 ALA 7 HB3 0.06 0.05 0.00 -0.04 1.41 1.48 1z33A1 GLN 8 H 0.14 0.10 0.17 -0.55 8.47 8.33 1z33A1 GLN 8 HA 0.10 0.25 0.88 -0.75 4.36 4.84 1z33A1 GLN 8 HB2 0.03 0.04 0.08 -0.04 2.15 2.26 1z33A1 GLN 8 HB3 0.05 0.07 0.03 -0.04 2.02 2.13 1z33A1 GLN 8 HG2 0.05 -0.09 0.10 -0.04 2.40 2.43 1z33A1 GLN 8 HG3 0.05 0.05 -0.10 -0.04 2.39 2.35 1z33A1 GLN 8 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1z33A1 GLN 8 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1z33A1 VAL 9 H -0.05 0.16 0.11 -0.55 8.24 7.91 1z33A1 VAL 9 HA 0.06 0.02 0.41 -0.75 4.13 3.87 1z33A1 VAL 9 HB -0.01 -0.06 0.14 -0.04 2.12 2.15 1z33A1 VAL 9 HG13 0.00 0.03 -0.03 -0.04 0.97 0.93 1z33A1 VAL 9 HG23 -0.16 0.04 0.11 -0.04 0.95 0.90 1z33A1 GLY 10 H 0.21 0.16 0.22 -0.55 8.43 8.48 1z33A1 GLY 10 HA2 0.09 0.07 0.34 -0.51 4.01 3.99 1z33A1 GLY 10 HA3 0.06 0.17 0.84 -0.51 4.01 4.57 1z33A1 ASP 11 H 0.15 0.63 0.02 -0.55 8.40 8.66 1z33A1 ASP 11 HA -0.04 0.08 0.45 -0.75 4.63 4.36 1z33A1 ASP 11 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 1z33A1 ASP 11 HB3 -0.26 -0.06 0.03 -0.04 2.70 2.37 1z33A1 PHE 12 H 0.26 0.01 -0.16 -0.55 8.34 7.91 1z33A1 PHE 12 HA -0.02 0.10 0.76 -0.75 4.62 4.71 1z33A1 PHE 12 HB2 0.03 -0.02 0.00 -0.04 3.15 3.11 1z33A1 PHE 12 HB3 -0.03 0.17 -0.11 -0.04 3.06 3.05 1z33A1 PHE 12 HD2 -0.30 0.02 -0.12 -0.04 7.28 6.84 1z33A1 PHE 12 HE2 -0.34 -0.04 -0.17 -0.04 7.38 6.79 1z33A1 PHE 12 HZ -0.21 -0.09 -0.13 -0.04 7.32 6.85 1z33A1 ALA 13 H 0.14 0.04 0.03 -0.55 8.40 8.07 1z33A1 ALA 13 HA 0.08 0.14 0.39 -0.75 4.34 4.19 1z33A1 ALA 13 HB3 0.07 0.05 -0.11 -0.04 1.41 1.38 1z33A1 GLU 14 H 0.07 0.19 0.14 -0.55 8.60 8.45 1z33A1 GLU 14 HA 0.09 0.20 0.54 -0.75 4.29 4.36 1z33A1 GLU 14 HB2 0.07 -0.05 0.22 -0.04 2.09 2.28 1z33A1 GLU 14 HB3 0.07 0.11 0.13 -0.04 1.99 2.26 1z33A1 GLU 14 HG2 0.05 0.01 0.12 -0.04 2.34 2.48 1z33A1 GLU 14 HG3 0.05 0.02 -0.07 -0.04 2.34 2.30 1z33A1 THR 15 H 0.06 0.13 -0.31 -0.55 8.28 7.61 1z33A1 THR 15 HA 0.04 0.18 1.01 -0.75 4.39 4.87 1z33A1 THR 15 HB 0.03 0.04 0.14 -0.04 4.32 4.49 1z33A1 THR 15 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.03 1z33A1 VAL 16 H 0.01 0.82 0.33 -0.55 8.24 8.84 1z33A1 VAL 16 HA 0.03 0.26 1.17 -0.75 4.13 4.84 1z33A1 VAL 16 HB -0.09 -0.06 0.03 -0.04 2.12 1.96 1z33A1 VAL 16 HG13 -0.05 -0.02 -0.34 -0.04 0.97 0.52 1z33A1 VAL 16 HG23 -0.00 -0.02 -0.28 -0.04 0.95 0.61 1z33A1 LEU 17 H -0.01 0.76 0.41 -0.55 8.37 8.99 1z33A1 LEU 17 HA -0.04 0.19 0.88 -0.75 4.35 4.62 1z33A1 LEU 17 HB2 -0.05 -0.02 0.17 -0.04 1.64 1.70 1z33A1 LEU 17 HB3 -0.08 -0.04 0.00 -0.04 1.64 1.48 1z33A1 LEU 17 HG -0.07 0.05 -0.07 -0.04 1.64 1.50 1z33A1 LEU 17 HD13 -0.17 -0.01 -0.14 -0.04 0.93 0.56 1z33A1 LEU 17 HD23 -0.08 0.01 -0.16 -0.04 0.89 0.62 1z33A1 MET 18 H -0.01 0.56 0.31 -0.55 8.47 8.77 1z33A1 MET 18 HA -0.05 0.39 1.18 -0.75 4.52 5.29 1z33A1 MET 18 HB2 0.10 -0.13 -0.05 -0.04 2.15 2.03 1z33A1 MET 18 HB3 0.17 -0.01 -0.12 -0.04 2.03 2.04 1z33A1 MET 18 HG2 -0.07 0.14 -0.26 -0.04 2.63 2.40 1z33A1 MET 18 HG3 -0.05 0.01 -0.51 -0.04 2.56 1.98 1z33A1 MET 18 HE3 -0.14 0.01 -0.25 -0.04 2.10 1.68 1z33A1 CYS 19 H -0.18 0.41 0.24 -0.55 8.50 8.44 1z33A1 CYS 19 HA -0.10 0.16 0.90 -0.75 4.58 4.79 1z33A1 CYS 19 HB2 -0.07 -0.25 0.24 -0.04 2.97 2.86 1z33A1 CYS 19 HB3 -0.05 0.33 0.11 -0.04 2.97 3.32 1z33A1 GLY 20 H -0.18 0.10 0.20 -0.55 8.43 8.00 1z33A1 GLY 20 HA2 -0.57 0.19 0.52 -0.51 4.01 3.64 1z33A1 GLY 20 HA3 -0.13 0.01 0.37 -0.51 4.01 3.74 1z33A1 ASP 21 H -0.10 0.04 0.05 -0.55 8.40 7.85 1z33A1 ASP 21 HA -0.07 0.22 0.59 -0.75 4.63 4.61 1z33A1 ASP 21 HB2 -0.05 0.06 0.15 -0.04 2.71 2.83 1z33A1 ASP 21 HB3 -0.04 -0.03 0.20 -0.04 2.70 2.79 1z33A1 PRO 22 HA -0.04 0.15 0.44 -0.51 4.44 4.48 1z33A1 PRO 22 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 1z33A1 PRO 22 HB3 -0.03 0.19 0.04 -0.04 2.02 2.19 1z33A1 PRO 22 HG2 -0.03 0.09 0.12 -0.04 2.03 2.18 1z33A1 PRO 22 HG3 -0.07 0.03 0.17 -0.04 2.03 2.11 1z33A1 PRO 22 HD2 -0.04 0.03 0.28 -0.04 3.68 3.91 1z33A1 PRO 22 HD3 -0.06 0.31 0.49 -0.04 3.65 4.35 1z33A1 LEU 23 H -0.02 0.10 -0.15 -0.55 8.37 7.74 1z33A1 LEU 23 HA 0.00 0.17 0.52 -0.75 4.35 4.29 1z33A1 LEU 23 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.56 1z33A1 LEU 23 HB3 -0.02 0.06 0.01 -0.04 1.64 1.65 1z33A1 LEU 23 HG -0.01 -0.03 0.05 -0.04 1.64 1.61 1z33A1 LEU 23 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1z33A1 LEU 23 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 1z33A1 ARG 24 H -0.03 0.02 -0.32 -0.55 8.46 7.58 1z33A1 ARG 24 HA -0.04 0.08 0.39 -0.75 4.34 4.02 1z33A1 ARG 24 HB2 -0.04 -0.08 0.11 -0.04 1.90 1.84 1z33A1 ARG 24 HB3 -0.02 0.25 0.14 -0.04 1.80 2.13 1z33A1 ARG 24 HG2 0.08 -0.05 -0.01 -0.04 1.67 1.66 1z33A1 ARG 24 HG3 0.11 0.05 -0.17 -0.04 1.67 1.62 1z33A1 ARG 24 HD2 -0.23 0.05 -0.03 -0.04 3.22 2.97 1z33A1 ARG 24 HD3 -0.15 0.01 0.03 -0.04 3.22 3.07 1z33A1 ALA 25 H -0.02 0.41 -0.21 -0.55 8.40 8.03 1z33A1 ALA 25 HA -0.00 0.02 0.30 -0.75 4.34 3.90 1z33A1 ALA 25 HB3 0.01 0.06 -0.07 -0.04 1.41 1.36 1z33A1 LYS 26 H 0.01 0.30 -0.40 -0.55 8.42 7.77 1z33A1 LYS 26 HA -0.30 0.08 0.43 -0.75 4.32 3.78 1z33A1 LYS 26 HB2 0.10 0.07 0.14 -0.04 1.87 2.14 1z33A1 LYS 26 HB3 -0.00 0.09 0.16 -0.04 1.79 1.99 1z33A1 LYS 26 HG2 -0.07 -0.01 -0.17 -0.04 1.46 1.17 1z33A1 LYS 26 HG3 0.05 -0.01 0.01 -0.04 1.46 1.47 1z33A1 LYS 26 HD2 0.07 -0.02 -0.00 -0.04 1.69 1.70 1z33A1 LYS 26 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 1z33A1 LYS 26 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1z33A1 LYS 26 HE3 0.11 0.01 -0.03 -0.04 2.99 3.04 1z33A1 LEU 27 H -0.03 0.49 -0.17 -0.55 8.37 8.11 1z33A1 LEU 27 HA -0.03 0.02 0.37 -0.75 4.35 3.96 1z33A1 LEU 27 HB2 -0.03 0.01 0.12 -0.04 1.64 1.70 1z33A1 LEU 27 HB3 0.01 0.12 0.19 -0.04 1.64 1.92 1z33A1 LEU 27 HG 0.07 0.02 -0.22 -0.04 1.64 1.47 1z33A1 LEU 27 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.86 1z33A1 LEU 27 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 1z33A1 ILE 28 H 0.04 0.67 -0.11 -0.55 8.25 8.30 1z33A1 ILE 28 HA 0.32 -0.00 0.34 -0.75 4.18 4.08 1z33A1 ILE 28 HB 0.01 0.11 0.09 -0.04 1.89 2.06 1z33A1 ILE 28 HG12 0.09 -0.03 -0.04 -0.04 1.49 1.46 1z33A1 ILE 28 HG13 0.15 0.17 0.01 -0.04 1.21 1.50 1z33A1 ILE 28 HG23 -0.09 -0.00 -0.21 -0.04 0.93 0.58 1z33A1 ILE 28 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.66 1z33A1 ALA 29 H -0.10 0.53 -0.26 -0.55 8.40 8.02 1z33A1 ALA 29 HA -0.04 -0.03 0.33 -0.75 4.34 3.85 1z33A1 ALA 29 HB3 -0.47 0.03 0.06 -0.04 1.41 0.98 1z33A1 GLU 30 H -0.14 0.49 -0.18 -0.55 8.60 8.22 1z33A1 GLU 30 HA -0.08 0.08 0.51 -0.75 4.29 4.04 1z33A1 GLU 30 HB2 -0.12 -0.03 0.09 -0.04 2.09 1.99 1z33A1 GLU 30 HB3 -0.07 0.04 0.10 -0.04 1.99 2.03 1z33A1 GLU 30 HG2 -0.04 -0.08 -0.00 -0.04 2.34 2.17 1z33A1 GLU 30 HG3 -0.05 0.01 -0.06 -0.04 2.34 2.21 1z33A1 THR 31 H 0.03 0.36 -0.25 -0.55 8.28 7.87 1z33A1 THR 31 HA -0.12 0.13 0.78 -0.75 4.39 4.42 1z33A1 THR 31 HB 0.03 -0.01 0.06 -0.04 4.32 4.36 1z33A1 THR 31 HG23 -0.49 -0.03 -0.05 -0.04 1.22 0.60 1z33A1 TYR 32 H 0.23 0.60 0.10 -0.55 8.29 8.67 1z33A1 TYR 32 HA 0.08 0.21 1.05 -0.75 4.56 5.14 1z33A1 TYR 32 HB2 0.00 0.03 -0.02 -0.04 3.06 3.03 1z33A1 TYR 32 HB3 0.07 -0.05 0.05 -0.04 2.98 3.01 1z33A1 TYR 32 HD2 0.04 0.12 0.02 -0.04 7.15 7.28 1z33A1 TYR 32 HE2 0.08 -0.03 -0.08 -0.04 6.85 6.78 1z33A1 LEU 33 H 0.10 0.30 0.03 -0.55 8.37 8.25 1z33A1 LEU 33 HA 0.16 0.29 0.97 -0.75 4.35 5.02 1z33A1 LEU 33 HB2 0.04 0.18 0.06 -0.04 1.64 1.88 1z33A1 LEU 33 HB3 0.07 -0.13 -0.01 -0.04 1.64 1.53 1z33A1 LEU 33 HG 0.07 -0.03 -0.14 -0.04 1.64 1.50 1z33A1 LEU 33 HD13 0.04 -0.04 -0.19 -0.04 0.93 0.71 1z33A1 LEU 33 HD23 0.11 0.02 -0.40 -0.04 0.89 0.58 1z33A1 GLU 34 H 0.06 0.57 0.36 -0.55 8.60 9.04 1z33A1 GLU 34 HA 0.01 0.16 0.89 -0.75 4.29 4.60 1z33A1 GLU 34 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 1z33A1 GLU 34 HB3 0.00 -0.01 0.01 -0.04 1.99 1.94 1z33A1 GLU 34 HG2 0.00 0.06 -0.08 -0.04 2.34 2.28 1z33A1 GLU 34 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 1z33A1 ASN 35 H 0.01 0.15 0.15 -0.55 8.53 8.30 1z33A1 ASN 35 HA 0.01 0.02 0.33 -0.75 4.76 4.37 1z33A1 ASN 35 HB2 0.01 0.17 -0.04 -0.04 2.88 2.98 1z33A1 ASN 35 HB3 0.01 0.00 0.18 -0.04 2.79 2.94 1z33A1 ASN 35 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 1z33A1 ASN 35 HD22 0.00 0.04 -0.12 -0.04 7.74 7.62 1z33A1 PRO 36 HA 0.06 0.15 0.36 -0.51 4.44 4.50 1z33A1 PRO 36 HB2 0.01 -0.07 -0.18 -0.04 2.28 2.00 1z33A1 PRO 36 HB3 -0.00 0.04 -0.11 -0.04 2.02 1.91 1z33A1 PRO 36 HG2 0.00 -0.05 0.01 -0.04 2.03 1.95 1z33A1 PRO 36 HG3 -0.05 0.20 -0.14 -0.04 2.03 1.99 1z33A1 PRO 36 HD2 0.01 -0.02 0.14 -0.04 3.68 3.77 1z33A1 PRO 36 HD3 0.01 0.24 -0.31 -0.04 3.65 3.55 1z33A1 LYS 37 H 0.08 0.63 0.33 -0.55 8.42 8.91 1z33A1 LYS 37 HA 0.07 0.10 0.92 -0.75 4.32 4.66 1z33A1 LYS 37 HB2 0.01 0.07 -0.01 -0.04 1.87 1.89 1z33A1 LYS 37 HB3 -0.02 0.08 0.19 -0.04 1.79 2.00 1z33A1 LYS 37 HG2 -0.05 0.03 -0.29 -0.04 1.46 1.10 1z33A1 LYS 37 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.38 1z33A1 LYS 37 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1z33A1 LYS 37 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.61 1z33A1 LYS 37 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.88 1z33A1 LYS 37 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1z33A1 LEU 38 H -0.02 0.15 0.08 -0.55 8.37 8.04 1z33A1 LEU 38 HA -0.66 0.14 0.53 -0.75 4.35 3.62 1z33A1 LEU 38 HB2 -0.35 0.01 0.04 -0.04 1.64 1.30 1z33A1 LEU 38 HB3 -0.16 -0.00 0.16 -0.04 1.64 1.60 1z33A1 LEU 38 HG -0.26 -0.07 -0.33 -0.04 1.64 0.94 1z33A1 LEU 38 HD13 -0.73 0.06 -0.18 -0.04 0.93 0.04 1z33A1 LEU 38 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 1z33A1 VAL 39 H -0.32 0.49 0.44 -0.55 8.24 8.31 1z33A1 VAL 39 HA -0.17 0.17 0.76 -0.75 4.13 4.14 1z33A1 VAL 39 HB -0.34 -0.11 0.08 -0.04 2.12 1.71 1z33A1 VAL 39 HG13 -0.23 0.12 0.00 -0.04 0.97 0.83 1z33A1 VAL 39 HG23 -0.87 0.01 -0.27 -0.04 0.95 -0.22 1z33A1 ASN 40 H -0.24 0.42 0.05 -0.55 8.53 8.22 1z33A1 ASN 40 HA -0.05 0.05 0.55 -0.75 4.76 4.55 1z33A1 ASN 40 HB2 0.04 0.09 -0.00 -0.04 2.88 2.97 1z33A1 ASN 40 HB3 0.09 0.06 -0.00 -0.04 2.79 2.90 1z33A1 ASN 40 HD21 0.10 0.27 0.07 -0.04 7.03 7.43 1z33A1 ASN 40 HD22 0.11 0.04 -0.04 -0.04 7.74 7.81 1z33A1 ASN 41 H -0.03 0.19 0.08 -0.55 8.53 8.22 1z33A1 ASN 41 HA -0.06 0.07 0.85 -0.75 4.76 4.87 1z33A1 ASN 41 HB2 -0.11 0.08 -0.18 -0.04 2.88 2.63 1z33A1 ASN 41 HB3 -0.04 0.06 0.04 -0.04 2.79 2.81 1z33A1 ASN 41 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 1z33A1 ASN 41 HD22 -0.03 0.07 0.02 -0.04 7.74 7.75 1z33A1 VAL 42 H 0.02 0.08 0.02 -0.55 8.24 7.81 1z33A1 VAL 42 HA 0.02 0.06 0.46 -0.75 4.13 3.92 1z33A1 VAL 42 HB 0.09 0.19 -0.09 -0.04 2.12 2.27 1z33A1 VAL 42 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 1z33A1 VAL 42 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 1z33A1 ARG 43 H 0.03 0.15 0.24 -0.55 8.46 8.33 1z33A1 ARG 43 HA 0.04 0.03 0.34 -0.75 4.34 4.00 1z33A1 ARG 43 HB2 0.13 0.28 0.04 -0.04 1.90 2.30 1z33A1 ARG 43 HB3 0.09 -0.03 0.21 -0.04 1.80 2.02 1z33A1 ARG 43 HG2 0.06 0.00 0.03 -0.04 1.67 1.72 1z33A1 ARG 43 HG3 0.07 -0.04 -0.16 -0.04 1.67 1.50 1z33A1 ARG 43 HD2 0.23 0.06 -0.08 -0.04 3.22 3.39 1z33A1 ARG 43 HD3 0.15 -0.04 -0.02 -0.04 3.22 3.27 1z33A1 GLY 44 H 0.01 0.38 -0.05 -0.55 8.43 8.22 1z33A1 GLY 44 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 1z33A1 GLY 44 HA3 0.00 0.02 0.34 -0.51 4.01 3.87 1z33A1 ILE 45 H 0.00 0.28 -0.79 -0.55 8.25 7.19 1z33A1 ILE 45 HA -0.05 0.05 0.34 -0.75 4.18 3.76 1z33A1 ILE 45 HB 0.00 0.21 0.01 -0.04 1.89 2.07 1z33A1 ILE 45 HG12 -0.65 0.05 -0.04 -0.04 1.49 0.81 1z33A1 ILE 45 HG13 -0.28 -0.11 0.08 -0.04 1.21 0.86 1z33A1 ILE 45 HG23 -0.04 -0.06 -0.21 -0.04 0.93 0.58 1z33A1 ILE 45 HD13 -0.22 -0.03 -0.24 -0.04 0.88 0.36 1z33A1 GLN 46 H -0.04 -0.04 -0.44 -0.55 8.47 7.41 1z33A1 GLN 46 HA -0.10 -0.00 0.28 -0.75 4.36 3.78 1z33A1 GLN 46 HB2 0.05 0.03 -0.06 -0.04 2.15 2.13 1z33A1 GLN 46 HB3 0.30 -0.01 0.17 -0.04 2.02 2.44 1z33A1 GLN 46 HG2 0.03 0.11 -0.14 -0.04 2.40 2.36 1z33A1 GLN 46 HG3 0.08 0.04 -0.12 -0.04 2.39 2.35 1z33A1 GLN 46 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1z33A1 GLN 46 HE22 -0.04 -0.06 -0.00 -0.04 7.69 7.55 1z33A1 GLY 47 H -0.12 0.59 0.19 -0.55 8.43 8.54 1z33A1 GLY 47 HA2 0.06 0.21 0.79 -0.51 4.01 4.56 1z33A1 GLY 47 HA3 0.03 -0.06 0.37 -0.51 4.01 3.84 1z33A1 TYR 48 H 0.20 0.90 0.52 -0.55 8.29 9.36 1z33A1 TYR 48 HA -0.09 0.17 1.17 -0.75 4.56 5.05 1z33A1 TYR 48 HB2 -0.01 0.01 0.11 -0.04 3.06 3.12 1z33A1 TYR 48 HB3 -0.03 -0.03 -0.05 -0.04 2.98 2.83 1z33A1 TYR 48 HD2 -0.02 0.16 -0.30 -0.04 7.15 6.95 1z33A1 TYR 48 HE2 -0.02 -0.01 -0.11 -0.04 6.85 6.67 1z33A1 THR 49 H 0.05 0.47 0.34 -0.55 8.28 8.60 1z33A1 THR 49 HA 0.02 0.19 1.02 -0.75 4.39 4.86 1z33A1 THR 49 HB -0.10 -0.02 0.25 -0.04 4.32 4.41 1z33A1 THR 49 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 1z33A1 GLY 50 H 0.05 0.66 0.32 -0.55 8.43 8.90 1z33A1 GLY 50 HA2 0.03 0.30 0.66 -0.51 4.01 4.49 1z33A1 GLY 50 HA3 0.05 -0.07 0.19 -0.51 4.01 3.67 1z33A1 THR 51 H 0.05 0.27 0.25 -0.55 8.28 8.30 1z33A1 THR 51 HA 0.07 0.34 1.02 -0.75 4.39 5.07 1z33A1 THR 51 HB 0.03 -0.06 -0.30 -0.04 4.32 3.96 1z33A1 THR 51 HG23 0.03 0.00 -0.36 -0.04 1.22 0.85 1z33A1 TYR 52 H 0.14 0.81 0.15 -0.55 8.29 8.83 1z33A1 TYR 52 HA 0.02 0.13 0.85 -0.75 4.56 4.81 1z33A1 TYR 52 HB2 0.03 0.00 -0.14 -0.04 3.06 2.91 1z33A1 TYR 52 HB3 0.02 0.05 0.05 -0.04 2.98 3.06 1z33A1 TYR 52 HD2 0.04 0.18 -0.04 -0.04 7.15 7.30 1z33A1 TYR 52 HE2 0.06 0.00 -0.07 -0.04 6.85 6.80 1z33A1 LYS 53 H -0.32 0.18 0.10 -0.55 8.42 7.82 1z33A1 LYS 53 HA -0.17 0.02 0.33 -0.75 4.32 3.74 1z33A1 LYS 53 HB2 -0.08 0.20 -0.09 -0.04 1.87 1.86 1z33A1 LYS 53 HB3 -0.09 0.01 0.22 -0.04 1.79 1.89 1z33A1 LYS 53 HG2 -0.31 -0.01 0.04 -0.04 1.46 1.14 1z33A1 LYS 53 HG3 -0.97 -0.03 -0.12 -0.04 1.46 0.30 1z33A1 LYS 53 HD2 0.02 0.04 -0.05 -0.04 1.69 1.66 1z33A1 LYS 53 HD3 -0.06 0.00 0.01 -0.04 1.68 1.59 1z33A1 LYS 53 HE2 -0.11 -0.02 -0.01 -0.04 2.99 2.82 1z33A1 LYS 53 HE3 -0.11 0.00 -0.03 -0.04 2.99 2.81 1z33A1 GLY 54 H -0.04 0.04 -0.26 -0.55 8.43 7.61 1z33A1 GLY 54 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 1z33A1 GLY 54 HA3 -0.01 0.11 0.42 -0.51 4.01 4.02 1z33A1 LYS 55 H 0.03 0.44 -0.67 -0.55 8.42 7.67 1z33A1 LYS 55 HA 0.03 0.18 0.82 -0.75 4.32 4.61 1z33A1 LYS 55 HB2 0.08 0.11 0.10 -0.04 1.87 2.12 1z33A1 LYS 55 HB3 0.06 0.08 0.02 -0.04 1.79 1.91 1z33A1 LYS 55 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.39 1z33A1 LYS 55 HG3 0.04 0.05 0.04 -0.04 1.46 1.55 1z33A1 LYS 55 HD2 0.04 0.02 0.07 -0.04 1.69 1.77 1z33A1 LYS 55 HD3 0.03 0.03 0.07 -0.04 1.68 1.77 1z33A1 LYS 55 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 1z33A1 LYS 55 HE3 0.02 -0.05 0.02 -0.04 2.99 2.95 1z33A1 PRO 56 HA 0.04 0.25 0.66 -0.51 4.44 4.89 1z33A1 PRO 56 HB2 0.05 -0.11 0.13 -0.04 2.28 2.31 1z33A1 PRO 56 HB3 0.04 0.07 0.11 -0.04 2.02 2.19 1z33A1 PRO 56 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 1z33A1 PRO 56 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 1z33A1 PRO 56 HD2 0.04 0.08 0.26 -0.04 3.68 4.02 1z33A1 PRO 56 HD3 0.03 0.19 0.32 -0.04 3.65 4.15 1z33A1 ILE 57 H 0.05 0.63 0.37 -0.55 8.25 8.75 1z33A1 ILE 57 HA 0.05 0.17 0.78 -0.75 4.18 4.43 1z33A1 ILE 57 HB 0.06 0.12 -0.26 -0.04 1.89 1.77 1z33A1 ILE 57 HG12 -0.03 -0.04 -0.15 -0.04 1.49 1.22 1z33A1 ILE 57 HG13 0.01 -0.03 -0.28 -0.04 1.21 0.87 1z33A1 ILE 57 HG23 0.09 -0.01 -0.28 -0.04 0.93 0.68 1z33A1 ILE 57 HD13 -0.00 0.06 0.02 -0.04 0.88 0.92 1z33A1 SER 58 H 0.06 0.50 0.38 -0.55 8.46 8.85 1z33A1 SER 58 HA 0.07 0.23 1.23 -0.75 4.49 5.27 1z33A1 SER 58 HB2 0.20 -0.01 0.13 -0.04 3.95 4.23 1z33A1 SER 58 HB3 0.28 0.09 0.11 -0.04 3.93 4.37 1z33A1 VAL 59 H 0.11 0.47 0.31 -0.55 8.24 8.58 1z33A1 VAL 59 HA 0.02 0.36 1.08 -0.75 4.13 4.84 1z33A1 VAL 59 HB -0.00 -0.01 -0.08 -0.04 2.12 1.99 1z33A1 VAL 59 HG13 0.06 -0.02 0.05 -0.04 0.97 1.02 1z33A1 VAL 59 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.84 1z33A1 MET 60 H -0.01 0.60 0.37 -0.55 8.47 8.88 1z33A1 MET 60 HA 0.03 0.27 0.70 -0.75 4.52 4.76 1z33A1 MET 60 HB2 0.12 -0.03 -0.22 -0.04 2.15 1.98 1z33A1 MET 60 HB3 -0.08 -0.02 -0.10 -0.04 2.03 1.79 1z33A1 MET 60 HG2 -0.27 0.36 -0.07 -0.04 2.63 2.62 1z33A1 MET 60 HG3 -0.07 -0.05 -0.13 -0.04 2.56 2.27 1z33A1 MET 60 HE3 -0.34 0.04 -0.10 -0.04 2.10 1.65 1z33A1 GLY 61 H -0.11 0.55 0.21 -0.55 8.43 8.53 1z33A1 GLY 61 HA2 -0.24 0.21 0.63 -0.51 4.01 4.09 1z33A1 GLY 61 HA3 -0.18 -0.02 0.33 -0.51 4.01 3.63 1z33A1 HIS 62 H -0.47 0.31 0.28 -0.55 8.41 7.98 1z33A1 HIS 62 HA -0.47 0.19 0.69 -0.75 4.63 4.28 1z33A1 HIS 62 HB2 0.03 -0.12 0.06 -0.04 3.26 3.19 1z33A1 HIS 62 HB3 -0.14 0.10 -0.23 -0.04 3.20 2.89 1z33A1 HIS 62 HD2 -0.08 0.03 -0.37 -0.04 6.97 6.52 1z33A1 HIS 62 HE1 -0.04 -0.13 -0.10 -0.04 7.75 7.44 1z33A1 GLY 63 H -0.07 0.16 0.15 -0.55 8.43 8.13 1z33A1 GLY 63 HA2 0.04 0.07 0.39 -0.51 4.01 4.00 1z33A1 GLY 63 HA3 0.14 0.05 0.40 -0.51 4.01 4.08 1z33A1 MET 64 H 0.06 0.23 0.23 -0.55 8.47 8.44 1z33A1 MET 64 HA 0.10 0.11 0.96 -0.75 4.52 4.93 1z33A1 MET 64 HB2 0.01 0.03 0.11 -0.04 2.15 2.25 1z33A1 MET 64 HB3 0.02 -0.03 0.04 -0.04 2.03 2.01 1z33A1 MET 64 HG2 0.02 0.02 -0.14 -0.04 2.63 2.48 1z33A1 MET 64 HG3 0.00 -0.03 -0.23 -0.04 2.56 2.27 1z33A1 MET 64 HE3 -0.04 0.01 -0.00 -0.04 2.10 2.03 1z33A1 GLY 65 H 0.01 0.08 0.12 -0.55 8.43 8.09 1z33A1 GLY 65 HA2 -0.02 0.08 0.54 -0.51 4.01 4.09 1z33A1 GLY 65 HA3 -0.01 0.17 0.86 -0.51 4.01 4.51 1z33A1 LEU 66 H -0.06 0.10 0.17 -0.55 8.37 8.03 1z33A1 LEU 66 HA -0.11 0.05 0.46 -0.75 4.35 3.99 1z33A1 LEU 66 HB2 -0.08 0.00 0.13 -0.04 1.64 1.65 1z33A1 LEU 66 HB3 -0.08 0.05 -0.07 -0.04 1.64 1.50 1z33A1 LEU 66 HG -0.13 -0.05 -0.04 -0.04 1.64 1.38 1z33A1 LEU 66 HD13 -0.13 0.02 -0.26 -0.04 0.93 0.52 1z33A1 LEU 66 HD23 -0.11 0.00 -0.15 -0.04 0.89 0.59 1z33A1 PRO 67 HA -0.06 0.09 0.37 -0.51 4.44 4.33 1z33A1 PRO 67 HB2 -0.04 0.08 -0.01 -0.04 2.28 2.27 1z33A1 PRO 67 HB3 -0.04 0.08 0.07 -0.04 2.02 2.09 1z33A1 PRO 67 HG2 -0.03 0.09 0.07 -0.04 2.03 2.13 1z33A1 PRO 67 HG3 -0.04 0.01 0.07 -0.04 2.03 2.03 1z33A1 PRO 67 HD2 -0.03 0.13 -0.00 -0.04 3.68 3.73 1z33A1 PRO 67 HD3 -0.05 -0.04 0.18 -0.04 3.65 3.69 1z33A1 SER 68 H -0.04 0.18 -0.53 -0.55 8.46 7.52 1z33A1 SER 68 HA -0.10 0.08 0.43 -0.75 4.49 4.15 1z33A1 SER 68 HB2 0.02 -0.01 0.03 -0.04 3.95 3.95 1z33A1 SER 68 HB3 0.04 0.11 -0.04 -0.04 3.93 3.99 1z33A1 ILE 69 H -0.05 0.39 0.02 -0.55 8.25 8.07 1z33A1 ILE 69 HA 0.10 0.07 0.34 -0.75 4.18 3.94 1z33A1 ILE 69 HB -0.36 0.06 0.04 -0.04 1.89 1.60 1z33A1 ILE 69 HG12 -0.14 -0.02 -0.08 -0.04 1.49 1.20 1z33A1 ILE 69 HG13 -0.16 0.06 0.01 -0.04 1.21 1.07 1z33A1 ILE 69 HG23 -0.17 -0.01 -0.08 -0.04 0.93 0.63 1z33A1 ILE 69 HD13 -0.52 -0.02 -0.15 -0.04 0.88 0.15 1z33A1 CYS 70 H -0.09 0.45 -0.61 -0.55 8.50 7.71 1z33A1 CYS 70 HA -0.06 0.00 0.29 -0.75 4.58 4.06 1z33A1 CYS 70 HB2 -0.08 0.12 0.04 -0.04 2.97 3.01 1z33A1 CYS 70 HB3 -0.06 0.00 -0.10 -0.04 2.97 2.77 1z33A1 ILE 71 H -0.20 0.44 -0.21 -0.55 8.25 7.74 1z33A1 ILE 71 HA -0.21 0.04 0.44 -0.75 4.18 3.70 1z33A1 ILE 71 HB -0.59 0.22 0.22 -0.04 1.89 1.70 1z33A1 ILE 71 HG12 -0.29 -0.04 0.04 -0.04 1.49 1.15 1z33A1 ILE 71 HG13 -0.22 0.10 0.11 -0.04 1.21 1.15 1z33A1 ILE 71 HG23 -0.99 -0.01 -0.18 -0.04 0.93 -0.30 1z33A1 ILE 71 HD13 -0.37 -0.03 0.01 -0.04 0.88 0.45 1z33A1 TYR 72 H -0.30 0.33 -0.11 -0.55 8.29 7.66 1z33A1 TYR 72 HA -0.14 0.04 0.33 -0.75 4.56 4.03 1z33A1 TYR 72 HB2 -0.11 0.00 0.06 -0.04 3.06 2.98 1z33A1 TYR 72 HB3 -0.15 0.03 -0.08 -0.04 2.98 2.73 1z33A1 TYR 72 HD2 -0.07 -0.01 -0.12 -0.04 7.15 6.91 1z33A1 TYR 72 HE2 0.00 0.03 -0.15 -0.04 6.85 6.69 1z33A1 ALA 73 H -0.04 0.63 -0.12 -0.55 8.40 8.32 1z33A1 ALA 73 HA -0.33 0.03 0.31 -0.75 4.34 3.59 1z33A1 ALA 73 HB3 -0.04 -0.00 -0.00 -0.04 1.41 1.32 1z33A1 GLU 74 H -0.05 0.45 -0.20 -0.55 8.60 8.26 1z33A1 GLU 74 HA -0.10 0.06 0.39 -0.75 4.29 3.89 1z33A1 GLU 74 HB2 0.09 -0.03 0.09 -0.04 2.09 2.20 1z33A1 GLU 74 HB3 -0.02 0.14 0.12 -0.04 1.99 2.19 1z33A1 GLU 74 HG2 0.05 -0.01 -0.17 -0.04 2.34 2.17 1z33A1 GLU 74 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 1z33A1 GLU 75 H -0.08 0.48 -0.24 -0.55 8.60 8.21 1z33A1 GLU 75 HA -0.01 0.02 0.45 -0.75 4.29 4.00 1z33A1 GLU 75 HB2 -0.02 0.14 0.13 -0.04 2.09 2.29 1z33A1 GLU 75 HB3 0.12 -0.05 -0.10 -0.04 1.99 1.92 1z33A1 GLU 75 HG2 0.07 -0.02 0.03 -0.04 2.34 2.38 1z33A1 GLU 75 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 1z33A1 LEU 76 H -0.16 0.61 -0.21 -0.55 8.37 8.06 1z33A1 LEU 76 HA 0.00 -0.04 0.38 -0.75 4.35 3.94 1z33A1 LEU 76 HB2 -0.41 0.12 0.10 -0.04 1.64 1.40 1z33A1 LEU 76 HB3 -0.35 -0.02 -0.15 -0.04 1.64 1.07 1z33A1 LEU 76 HG -0.35 0.03 -0.06 -0.04 1.64 1.22 1z33A1 LEU 76 HD13 -0.34 -0.02 -0.22 -0.04 0.93 0.30 1z33A1 LEU 76 HD23 -1.02 -0.01 -0.12 -0.04 0.89 -0.30 1z33A1 TYR 77 H -0.29 0.63 -0.07 -0.55 8.29 8.01 1z33A1 TYR 77 HA -0.10 0.17 0.38 -0.75 4.56 4.26 1z33A1 TYR 77 HB2 -0.64 -0.03 0.07 -0.04 3.06 2.42 1z33A1 TYR 77 HB3 -0.31 0.05 -0.03 -0.04 2.98 2.64 1z33A1 TYR 77 HD2 -0.05 0.17 -0.28 -0.04 7.15 6.94 1z33A1 TYR 77 HE2 0.02 -0.06 -0.38 -0.04 6.85 6.40 1z33A1 SER 78 H -0.29 0.46 -0.22 -0.55 8.46 7.85 1z33A1 SER 78 HA -0.05 0.12 0.54 -0.75 4.49 4.34 1z33A1 SER 78 HB2 -0.36 -0.03 0.11 -0.04 3.95 3.63 1z33A1 SER 78 HB3 -0.09 -0.01 0.19 -0.04 3.93 3.97 1z33A1 THR 79 H -0.04 0.50 0.08 -0.55 8.28 8.27 1z33A1 THR 79 HA -0.10 0.15 0.69 -0.75 4.39 4.37 1z33A1 THR 79 HB -0.14 0.14 0.13 -0.04 4.32 4.41 1z33A1 THR 79 HG23 -0.63 -0.02 -0.21 -0.04 1.22 0.32 1z33A1 TYR 80 H 0.12 0.30 0.03 -0.55 8.29 8.20 1z33A1 TYR 80 HA 0.05 0.07 0.69 -0.75 4.56 4.62 1z33A1 TYR 80 HB2 -0.10 0.06 0.07 -0.04 3.06 3.05 1z33A1 TYR 80 HB3 0.10 -0.07 0.07 -0.04 2.98 3.04 1z33A1 TYR 80 HD2 0.08 0.04 -0.23 -0.04 7.15 7.00 1z33A1 TYR 80 HE2 0.09 -0.05 -0.60 -0.04 6.85 6.25 1z33A1 LYS 81 H 0.04 0.12 -0.68 -0.55 8.42 7.35 1z33A1 LYS 81 HA 0.07 0.26 0.24 -0.75 4.32 4.14 1z33A1 LYS 81 HB2 0.07 0.06 -0.06 -0.04 1.87 1.90 1z33A1 LYS 81 HB3 0.06 -0.05 0.13 -0.04 1.79 1.89 1z33A1 LYS 81 HG2 0.02 -0.00 -0.37 -0.04 1.46 1.07 1z33A1 LYS 81 HG3 0.03 -0.09 -0.08 -0.04 1.46 1.28 1z33A1 LYS 81 HD2 0.05 -0.05 0.02 -0.04 1.69 1.67 1z33A1 LYS 81 HD3 0.03 0.18 -0.09 -0.04 1.68 1.77 1z33A1 LYS 81 HE2 -0.01 0.03 0.02 -0.04 2.99 3.00 1z33A1 LYS 81 HE3 0.02 -0.13 0.01 -0.04 2.99 2.85 1z33A1 VAL 82 H 0.08 0.37 -0.30 -0.55 8.24 7.84 1z33A1 VAL 82 HA 0.09 0.06 0.42 -0.75 4.13 3.95 1z33A1 VAL 82 HB -0.09 -0.11 -0.38 -0.04 2.12 1.50 1z33A1 VAL 82 HG13 -0.00 -0.05 -0.30 -0.04 0.97 0.58 1z33A1 VAL 82 HG23 -0.05 0.05 -0.20 -0.04 0.95 0.70 1z33A1 LYS 83 H 0.11 0.59 0.41 -0.55 8.42 8.98 1z33A1 LYS 83 HA 0.14 0.22 0.99 -0.75 4.32 4.91 1z33A1 LYS 83 HB2 0.07 0.03 0.17 -0.04 1.87 2.10 1z33A1 LYS 83 HB3 0.06 -0.09 0.09 -0.04 1.79 1.81 1z33A1 LYS 83 HG2 0.08 0.12 -0.03 -0.04 1.46 1.59 1z33A1 LYS 83 HG3 0.06 -0.07 0.04 -0.04 1.46 1.45 1z33A1 LYS 83 HD2 0.05 -0.07 0.04 -0.04 1.69 1.67 1z33A1 LYS 83 HD3 0.07 0.10 -0.04 -0.04 1.68 1.78 1z33A1 LYS 83 HE2 0.05 -0.09 0.01 -0.04 2.99 2.92 1z33A1 LYS 83 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1z33A1 THR 84 H 0.11 0.59 0.39 -0.55 8.28 8.82 1z33A1 THR 84 HA 0.16 0.35 1.07 -0.75 4.39 5.22 1z33A1 THR 84 HB 0.05 -0.03 0.12 -0.04 4.32 4.42 1z33A1 THR 84 HG23 0.04 -0.03 -0.26 -0.04 1.22 0.92 1z33A1 ILE 85 H 0.18 0.54 0.27 -0.55 8.25 8.68 1z33A1 ILE 85 HA -0.01 0.35 1.08 -0.75 4.18 4.85 1z33A1 ILE 85 HB 0.12 -0.04 0.14 -0.04 1.89 2.07 1z33A1 ILE 85 HG12 -0.21 0.06 -0.11 -0.04 1.49 1.20 1z33A1 ILE 85 HG13 -0.24 0.01 -0.43 -0.04 1.21 0.51 1z33A1 ILE 85 HG23 -0.04 -0.03 -0.22 -0.04 0.93 0.61 1z33A1 ILE 85 HD13 -0.74 -0.01 -0.12 -0.04 0.88 -0.04 1z33A1 ILE 86 H -0.00 0.58 0.16 -0.55 8.25 8.43 1z33A1 ILE 86 HA 0.04 0.12 1.02 -0.75 4.18 4.61 1z33A1 ILE 86 HB -0.04 0.01 0.05 -0.04 1.89 1.88 1z33A1 ILE 86 HG12 -0.00 -0.06 -0.22 -0.04 1.49 1.17 1z33A1 ILE 86 HG13 0.00 -0.04 -0.31 -0.04 1.21 0.82 1z33A1 ILE 86 HG23 -0.04 -0.01 -0.30 -0.04 0.93 0.54 1z33A1 ILE 86 HD13 -0.04 0.03 -0.16 -0.04 0.88 0.66 1z33A1 ARG 87 H 0.03 0.70 0.40 -0.55 8.46 9.04 1z33A1 ARG 87 HA 0.02 0.24 0.77 -0.75 4.34 4.62 1z33A1 ARG 87 HB2 -0.05 -0.02 0.07 -0.04 1.90 1.86 1z33A1 ARG 87 HB3 -0.06 -0.08 0.23 -0.04 1.80 1.85 1z33A1 ARG 87 HG2 -0.04 0.03 -0.32 -0.04 1.67 1.29 1z33A1 ARG 87 HG3 0.13 0.12 -0.03 -0.04 1.67 1.85 1z33A1 ARG 87 HD2 -0.17 -0.05 -0.09 -0.04 3.22 2.87 1z33A1 ARG 87 HD3 -0.19 -0.07 -0.06 -0.04 3.22 2.86 1z33A1 VAL 88 H -0.02 0.80 0.38 -0.55 8.24 8.86 1z33A1 VAL 88 HA -0.10 0.36 1.05 -0.75 4.13 4.68 1z33A1 VAL 88 HB -0.10 -0.05 0.01 -0.04 2.12 1.94 1z33A1 VAL 88 HG13 -0.20 -0.00 -0.15 -0.04 0.97 0.58 1z33A1 VAL 88 HG23 -0.11 0.05 -0.24 -0.04 0.95 0.61 1z33A1 GLY 89 H -0.07 0.50 0.35 -0.55 8.43 8.66 1z33A1 GLY 89 HA2 0.05 0.07 0.45 -0.51 4.01 4.07 1z33A1 GLY 89 HA3 0.01 -0.08 0.56 -0.51 4.01 3.99 1z33A1 THR 90 H 0.04 0.05 0.25 -0.55 8.28 8.07 1z33A1 THR 90 HA 0.06 0.43 1.07 -0.75 4.39 5.20 1z33A1 THR 90 HB 0.07 -0.04 0.27 -0.04 4.32 4.58 1z33A1 THR 90 HG23 0.09 0.02 0.01 -0.04 1.22 1.30 1z33A1 CYS 91 H 0.07 0.28 0.40 -0.55 8.50 8.70 1z33A1 CYS 91 HA 0.08 0.10 0.58 -0.75 4.58 4.59 1z33A1 CYS 91 HB2 0.16 0.05 -0.05 -0.04 2.97 3.09 1z33A1 CYS 91 HB3 0.09 0.08 -0.30 -0.04 2.97 2.80 1z33A1 GLY 92 H 0.05 0.61 0.38 -0.55 8.43 8.93 1z33A1 GLY 92 HA2 -0.02 0.27 1.06 -0.51 4.01 4.81 1z33A1 GLY 92 HA3 -0.05 0.04 0.36 -0.51 4.01 3.85 1z33A1 ALA 93 H -0.15 0.53 0.37 -0.55 8.40 8.60 1z33A1 ALA 93 HA -0.12 0.14 0.59 -0.75 4.34 4.19 1z33A1 ALA 93 HB3 -0.39 0.01 -0.04 -0.04 1.41 0.94 1z33A1 ILE 94 H -0.13 0.50 0.24 -0.55 8.25 8.31 1z33A1 ILE 94 HA -0.14 0.06 0.85 -0.75 4.18 4.19 1z33A1 ILE 94 HB 0.02 0.29 -0.07 -0.04 1.89 2.08 1z33A1 ILE 94 HG12 -0.09 -0.03 -0.19 -0.04 1.49 1.14 1z33A1 ILE 94 HG13 -0.05 -0.01 -0.45 -0.04 1.21 0.65 1z33A1 ILE 94 HG23 -0.00 -0.04 -0.31 -0.04 0.93 0.54 1z33A1 ILE 94 HD13 -0.03 -0.03 -0.33 -0.04 0.88 0.46 1z33A1 ASP 95 H 0.02 0.35 0.20 -0.55 8.40 8.43 1z33A1 ASP 95 HA 0.10 0.01 0.44 -0.75 4.63 4.43 1z33A1 ASP 95 HB2 0.10 0.21 -0.02 -0.04 2.71 2.96 1z33A1 ASP 95 HB3 0.05 -0.04 0.06 -0.04 2.70 2.73 1z33A1 MET 96 H 0.11 0.15 0.21 -0.55 8.47 8.39 1z33A1 MET 96 HA 0.15 0.12 0.41 -0.75 4.52 4.45 1z33A1 MET 96 HB2 0.09 -0.02 0.10 -0.04 2.15 2.28 1z33A1 MET 96 HB3 0.10 0.03 0.03 -0.04 2.03 2.14 1z33A1 MET 96 HG2 0.08 -0.01 0.11 -0.04 2.63 2.77 1z33A1 MET 96 HG3 0.07 0.01 0.04 -0.04 2.56 2.64 1z33A1 MET 96 HE3 -0.08 0.01 -0.08 -0.04 2.10 1.90 1z33A1 ASP 97 H 0.05 0.03 -0.29 -0.55 8.40 7.64 1z33A1 ASP 97 HA -0.04 0.15 0.52 -0.75 4.63 4.51 1z33A1 ASP 97 HB2 -0.02 -0.02 -0.01 -0.04 2.71 2.62 1z33A1 ASP 97 HB3 -0.04 0.02 0.11 -0.04 2.70 2.75 1z33A1 ILE 98 H 0.01 0.46 -0.62 -0.55 8.25 7.55 1z33A1 ILE 98 HA -0.17 0.11 0.78 -0.75 4.18 4.15 1z33A1 ILE 98 HB 0.01 0.14 0.07 -0.04 1.89 2.07 1z33A1 ILE 98 HG12 -0.01 -0.10 -0.20 -0.04 1.49 1.13 1z33A1 ILE 98 HG13 -0.00 -0.01 -0.00 -0.04 1.21 1.16 1z33A1 ILE 98 HG23 0.00 -0.02 -0.19 -0.04 0.93 0.68 1z33A1 ILE 98 HD13 -0.02 0.04 -0.10 -0.04 0.88 0.75 1z33A1 HIS 99 H -0.07 0.16 0.08 -0.55 8.41 8.04 1z33A1 HIS 99 HA 0.23 0.19 0.89 -0.75 4.63 5.19 1z33A1 HIS 99 HB2 0.08 0.05 -0.03 -0.04 3.26 3.32 1z33A1 HIS 99 HB3 0.10 -0.04 0.07 -0.04 3.20 3.29 1z33A1 HIS 99 HD2 0.05 0.00 -0.05 -0.04 6.97 6.92 1z33A1 HIS 99 HE1 0.04 0.05 -0.08 -0.04 7.75 7.72 1z33A1 THR 100 H 0.26 0.09 0.08 -0.55 8.28 8.16 1z33A1 THR 100 HA 0.13 -0.01 0.28 -0.75 4.39 4.04 1z33A1 THR 100 HB 0.13 0.06 -0.01 -0.04 4.32 4.46 1z33A1 THR 100 HG23 0.09 -0.00 -0.25 -0.04 1.22 1.02 1z33A1 ARG 101 H 0.09 0.88 0.35 -0.55 8.46 9.24 1z33A1 ARG 101 HA 0.08 0.00 0.33 -0.75 4.34 4.00 1z33A1 ARG 101 HB2 0.08 0.30 0.26 -0.04 1.90 2.51 1z33A1 ARG 101 HB3 0.07 -0.01 0.14 -0.04 1.80 1.97 1z33A1 ARG 101 HG2 0.08 -0.04 -0.48 -0.04 1.67 1.19 1z33A1 ARG 101 HG3 0.06 -0.10 -0.20 -0.04 1.67 1.39 1z33A1 ARG 101 HD2 0.07 -0.06 -0.04 -0.04 3.22 3.14 1z33A1 ARG 101 HD3 0.08 0.13 0.07 -0.04 3.22 3.45 1z33A1 ASP 102 H 0.09 0.22 -0.15 -0.55 8.40 8.02 1z33A1 ASP 102 HA 0.07 0.15 0.63 -0.75 4.63 4.72 1z33A1 ASP 102 HB2 0.07 0.12 0.13 -0.04 2.71 2.99 1z33A1 ASP 102 HB3 0.05 0.01 -0.05 -0.04 2.70 2.67 1z33A1 ILE 103 H 0.04 0.26 0.23 -0.55 8.25 8.24 1z33A1 ILE 103 HA 0.04 0.22 0.99 -0.75 4.18 4.67 1z33A1 ILE 103 HB 0.02 0.13 0.19 -0.04 1.89 2.18 1z33A1 ILE 103 HG12 0.00 -0.03 -0.07 -0.04 1.49 1.35 1z33A1 ILE 103 HG13 0.03 -0.01 -0.04 -0.04 1.21 1.15 1z33A1 ILE 103 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1z33A1 ILE 103 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 1z33A1 VAL 104 H 0.06 0.78 0.37 -0.55 8.24 8.90 1z33A1 VAL 104 HA 0.09 0.29 1.16 -0.75 4.13 4.91 1z33A1 VAL 104 HB 0.24 -0.10 -0.03 -0.04 2.12 2.19 1z33A1 VAL 104 HG13 0.25 -0.02 -0.34 -0.04 0.97 0.82 1z33A1 VAL 104 HG23 0.08 -0.00 -0.33 -0.04 0.95 0.66 1z33A1 ILE 105 H 0.10 0.89 0.34 -0.55 8.25 9.04 1z33A1 ILE 105 HA 0.12 0.18 1.09 -0.75 4.18 4.81 1z33A1 ILE 105 HB 0.05 -0.04 0.08 -0.04 1.89 1.95 1z33A1 ILE 105 HG12 0.01 0.02 -0.13 -0.04 1.49 1.35 1z33A1 ILE 105 HG13 0.03 -0.06 -0.27 -0.04 1.21 0.87 1z33A1 ILE 105 HG23 0.03 0.02 -0.13 -0.04 0.93 0.82 1z33A1 ILE 105 HD13 -0.00 0.01 -0.25 -0.04 0.88 0.59 1z33A1 PHE 106 H 0.37 0.43 0.23 -0.55 8.34 8.82 1z33A1 PHE 106 HA 0.07 0.29 0.61 -0.75 4.62 4.84 1z33A1 PHE 106 HB2 0.21 0.02 0.14 -0.04 3.15 3.48 1z33A1 PHE 106 HB3 0.26 -0.05 -0.11 -0.04 3.06 3.12 1z33A1 PHE 106 HD2 0.09 -0.03 -0.27 -0.04 7.28 7.03 1z33A1 PHE 106 HE2 0.04 -0.07 -0.21 -0.04 7.38 7.10 1z33A1 PHE 106 HZ 0.06 -0.05 -0.31 -0.04 7.32 6.98 1z33A1 THR 107 H 0.06 0.43 0.26 -0.55 8.28 8.48 1z33A1 THR 107 HA 0.04 0.15 0.65 -0.75 4.39 4.48 1z33A1 THR 107 HB 0.03 0.03 0.02 -0.04 4.32 4.36 1z33A1 THR 107 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1z33A1 SER 108 H 0.10 0.17 0.19 -0.55 8.46 8.38 1z33A1 SER 108 HA 0.32 0.07 0.51 -0.75 4.49 4.63 1z33A1 SER 108 HB2 0.14 0.21 0.06 -0.04 3.95 4.32 1z33A1 SER 108 HB3 0.07 0.14 -0.10 -0.04 3.93 4.00 1z33A1 ALA 109 H 0.27 0.73 0.22 -0.55 8.40 9.08 1z33A1 ALA 109 HA 0.10 0.26 0.92 -0.75 4.34 4.87 1z33A1 ALA 109 HB3 0.11 -0.04 -0.20 -0.04 1.41 1.23 1z33A1 GLY 110 H 0.29 0.59 0.41 -0.55 8.43 9.17 1z33A1 GLY 110 HA2 0.14 0.21 0.79 -0.51 4.01 4.64 1z33A1 GLY 110 HA3 0.35 0.08 0.40 -0.51 4.01 4.32 1z33A1 THR 111 H 0.02 0.37 0.23 -0.55 8.28 8.36 1z33A1 THR 111 HA -1.08 0.15 0.55 -0.75 4.39 3.26 1z33A1 THR 111 HB -0.24 0.04 -0.25 -0.04 4.32 3.83 1z33A1 THR 111 HG23 -0.07 0.04 -0.12 -0.04 1.22 1.02 1z33A1 ASN 112 H -0.23 0.18 0.23 -0.55 8.53 8.17 1z33A1 ASN 112 HA 0.07 0.29 0.86 -0.75 4.76 5.22 1z33A1 ASN 112 HB2 0.08 0.06 0.20 -0.04 2.88 3.17 1z33A1 ASN 112 HB3 0.25 0.05 0.06 -0.04 2.79 3.11 1z33A1 ASN 112 HD21 0.13 -0.25 0.10 -0.04 7.03 6.97 1z33A1 ASN 112 HD22 0.15 0.13 0.04 -0.04 7.74 8.02 1z33A1 SER 113 H -0.09 -0.03 -0.13 -0.55 8.46 7.66 1z33A1 SER 113 HA -0.03 0.14 0.55 -0.75 4.49 4.40 1z33A1 SER 113 HB2 -0.07 0.02 0.07 -0.04 3.95 3.92 1z33A1 SER 113 HB3 -0.09 0.03 0.02 -0.04 3.93 3.86 1z33A1 LYS 114 H -0.02 0.12 0.16 -0.55 8.42 8.13 1z33A1 LYS 114 HA 0.00 0.29 0.84 -0.75 4.32 4.69 1z33A1 LYS 114 HB2 -0.00 0.00 0.06 -0.04 1.87 1.89 1z33A1 LYS 114 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.76 1z33A1 LYS 114 HG2 0.00 -0.02 0.06 -0.04 1.46 1.47 1z33A1 LYS 114 HG3 0.00 0.07 -0.01 -0.04 1.46 1.48 1z33A1 LYS 114 HD2 0.00 0.05 -0.01 -0.04 1.69 1.69 1z33A1 LYS 114 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1z33A1 LYS 114 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1z33A1 LYS 114 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 1z33A1 ILE 115 H -0.03 -0.01 -0.02 -0.55 8.25 7.64 1z33A1 ILE 115 HA -0.02 0.14 0.32 -0.75 4.18 3.86 1z33A1 ILE 115 HB -0.06 -0.09 0.06 -0.04 1.89 1.75 1z33A1 ILE 115 HG12 -0.04 0.11 0.01 -0.04 1.49 1.53 1z33A1 ILE 115 HG13 -0.04 -0.13 0.06 -0.04 1.21 1.06 1z33A1 ILE 115 HG23 -0.06 0.05 -0.20 -0.04 0.93 0.68 1z33A1 ILE 115 HD13 -0.06 0.01 -0.10 -0.04 0.88 0.69 1z33A1 ASN 116 H -0.05 0.09 -0.15 -0.55 8.53 7.88 1z33A1 ASN 116 HA -0.10 0.11 0.36 -0.75 4.76 4.37 1z33A1 ASN 116 HB2 0.00 -0.01 0.00 -0.04 2.88 2.83 1z33A1 ASN 116 HB3 -0.04 0.07 0.01 -0.04 2.79 2.79 1z33A1 ASN 116 HD21 -0.10 0.47 0.05 -0.04 7.03 7.41 1z33A1 ASN 116 HD22 -0.03 -0.02 -0.00 -0.04 7.74 7.65 1z33A1 ARG 117 H 0.03 0.07 -0.49 -0.55 8.46 7.52 1z33A1 ARG 117 HA 0.13 0.21 0.41 -0.75 4.34 4.33 1z33A1 ARG 117 HB2 0.02 0.06 0.07 -0.04 1.90 2.02 1z33A1 ARG 117 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 1z33A1 ARG 117 HG2 0.09 0.21 -0.14 -0.04 1.67 1.78 1z33A1 ARG 117 HG3 0.07 -0.11 -0.05 -0.04 1.67 1.54 1z33A1 ARG 117 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.16 1z33A1 ARG 117 HD3 0.03 0.04 -0.04 -0.04 3.22 3.21 1z33A1 ILE 118 H 0.01 0.38 -0.22 -0.55 8.25 7.87 1z33A1 ILE 118 HA 0.00 0.04 0.48 -0.75 4.18 3.94 1z33A1 ILE 118 HB -0.01 0.15 0.21 -0.04 1.89 2.21 1z33A1 ILE 118 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.45 1z33A1 ILE 118 HG13 -0.00 0.13 0.00 -0.04 1.21 1.30 1z33A1 ILE 118 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1z33A1 ILE 118 HD13 -0.01 -0.04 -0.08 -0.04 0.88 0.71 1z33A1 ARG 119 H 0.02 0.38 -0.03 -0.55 8.46 8.28 1z33A1 ARG 119 HA 0.04 0.13 0.62 -0.75 4.34 4.37 1z33A1 ARG 119 HB2 0.01 0.03 0.02 -0.04 1.90 1.92 1z33A1 ARG 119 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.79 1z33A1 ARG 119 HG2 -0.04 0.18 -0.00 -0.04 1.67 1.77 1z33A1 ARG 119 HG3 -0.09 0.03 0.04 -0.04 1.67 1.61 1z33A1 ARG 119 HD2 -0.13 -0.12 -0.16 -0.04 3.22 2.78 1z33A1 ARG 119 HD3 -0.17 0.04 -0.10 -0.04 3.22 2.94 1z33A1 PHE 120 H 0.18 0.20 -0.54 -0.55 8.34 7.63 1z33A1 PHE 120 HA 0.08 0.25 0.92 -0.75 4.62 5.12 1z33A1 PHE 120 HB2 0.21 -0.00 -0.06 -0.04 3.15 3.26 1z33A1 PHE 120 HB3 0.13 -0.00 0.03 -0.04 3.06 3.18 1z33A1 PHE 120 HD2 0.19 0.02 -0.33 -0.04 7.28 7.12 1z33A1 PHE 120 HE2 0.04 0.07 -0.13 -0.04 7.38 7.32 1z33A1 PHE 120 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.20 1z33A1 MET 121 H -0.01 0.25 -0.27 -0.55 8.47 7.89 1z33A1 MET 121 HA -0.13 0.04 0.30 -0.75 4.52 3.97 1z33A1 MET 121 HB2 -0.31 0.08 -0.23 -0.04 2.15 1.64 1z33A1 MET 121 HB3 -0.32 -0.02 0.21 -0.04 2.03 1.85 1z33A1 MET 121 HG2 -0.08 -0.00 0.04 -0.04 2.63 2.54 1z33A1 MET 121 HG3 -0.06 0.02 -0.06 -0.04 2.56 2.42 1z33A1 MET 121 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 1z33A1 ASP 122 H -0.08 0.63 -0.08 -0.55 8.40 8.33 1z33A1 ASP 122 HA -0.04 -0.05 0.32 -0.75 4.63 4.10 1z33A1 ASP 122 HB2 -0.11 -0.06 -0.17 -0.04 2.71 2.33 1z33A1 ASP 122 HB3 -0.21 0.15 0.04 -0.04 2.70 2.64 1z33A1 HIS 123 H -0.11 0.41 -0.41 -0.55 8.41 7.75 1z33A1 HIS 123 HA 0.02 0.16 0.85 -0.75 4.63 4.90 1z33A1 HIS 123 HB2 -0.39 0.11 -0.03 -0.04 3.26 2.92 1z33A1 HIS 123 HB3 -0.03 -0.16 0.13 -0.04 3.20 3.09 1z33A1 HIS 123 HD2 -0.44 -0.02 -0.02 -0.04 6.97 6.43 1z33A1 HIS 123 HE1 -0.06 -0.07 -0.01 -0.04 7.75 7.57 1z33A1 ASP 124 H 0.24 0.15 0.08 -0.55 8.40 8.32 1z33A1 ASP 124 HA 0.21 0.07 0.65 -0.75 4.63 4.81 1z33A1 ASP 124 HB2 0.13 0.00 0.16 -0.04 2.71 2.96 1z33A1 ASP 124 HB3 0.11 0.01 -0.06 -0.04 2.70 2.72 1z33A1 TYR 125 H 0.29 0.15 0.08 -0.55 8.29 8.26 1z33A1 TYR 125 HA -0.30 0.22 0.66 -0.75 4.56 4.38 1z33A1 TYR 125 HB2 -0.22 0.10 -0.05 -0.04 3.06 2.84 1z33A1 TYR 125 HB3 -0.08 -0.15 0.03 -0.04 2.98 2.74 1z33A1 TYR 125 HD2 -0.63 -0.07 -0.46 -0.04 7.15 5.95 1z33A1 TYR 125 HE2 -0.18 0.02 -0.11 -0.04 6.85 6.54 1z33A1 PRO 126 HA 0.10 0.08 0.64 -0.51 4.44 4.74 1z33A1 PRO 126 HB2 -0.00 0.01 0.00 -0.04 2.28 2.25 1z33A1 PRO 126 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.00 1z33A1 PRO 126 HG2 -0.21 0.00 0.17 -0.04 2.03 1.95 1z33A1 PRO 126 HG3 -0.16 0.06 0.08 -0.04 2.03 1.97 1z33A1 PRO 126 HD2 -0.96 0.08 0.16 -0.04 3.68 2.93 1z33A1 PRO 126 HD3 -0.24 0.28 0.19 -0.04 3.65 3.83 1z33A1 ALA 127 H 0.19 0.25 0.10 -0.55 8.40 8.40 1z33A1 ALA 127 HA 0.31 0.06 0.36 -0.75 4.34 4.32 1z33A1 ALA 127 HB3 0.14 0.06 0.19 -0.04 1.41 1.76 1z33A1 THR 128 H 0.21 0.29 0.28 -0.55 8.28 8.52 1z33A1 THR 128 HA 0.07 0.07 0.96 -0.75 4.39 4.73 1z33A1 THR 128 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 1z33A1 THR 128 HG23 -0.02 0.07 -0.01 -0.04 1.22 1.22 1z33A1 ALA 129 H -0.30 0.51 0.14 -0.55 8.40 8.20 1z33A1 ALA 129 HA -1.44 -0.02 0.42 -0.75 4.34 2.55 1z33A1 ALA 129 HB3 -0.44 -0.02 0.02 -0.04 1.41 0.93 1z33A1 SER 130 H -0.26 0.46 0.38 -0.55 8.46 8.50 1z33A1 SER 130 HA -0.04 0.10 0.48 -0.75 4.49 4.28 1z33A1 SER 130 HB2 -0.05 -0.08 0.21 -0.04 3.95 3.99 1z33A1 SER 130 HB3 -0.02 0.03 0.15 -0.04 3.93 4.05 1z33A1 PHE 131 H 0.13 0.20 0.23 -0.55 8.34 8.36 1z33A1 PHE 131 HA -0.06 0.11 0.40 -0.75 4.62 4.31 1z33A1 PHE 131 HB2 -0.04 0.07 0.17 -0.04 3.15 3.31 1z33A1 PHE 131 HB3 -0.03 0.01 0.10 -0.04 3.06 3.10 1z33A1 PHE 131 HD2 -0.03 0.03 -0.02 -0.04 7.28 7.22 1z33A1 PHE 131 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 1z33A1 PHE 131 HZ -0.02 0.02 -0.01 -0.04 7.32 7.28 1z33A1 ASP 132 H 0.03 0.12 -0.19 -0.55 8.40 7.80 1z33A1 ASP 132 HA -0.16 0.11 0.40 -0.75 4.63 4.23 1z33A1 ASP 132 HB2 -0.02 -0.05 0.02 -0.04 2.71 2.62 1z33A1 ASP 132 HB3 -0.03 0.08 -0.11 -0.04 2.70 2.60 1z33A1 VAL 133 H -0.07 0.12 -0.29 -0.55 8.24 7.45 1z33A1 VAL 133 HA -0.06 0.11 0.32 -0.75 4.13 3.74 1z33A1 VAL 133 HB -0.08 0.19 -0.02 -0.04 2.12 2.18 1z33A1 VAL 133 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.63 1z33A1 VAL 133 HG23 -0.02 -0.03 -0.19 -0.04 0.95 0.68 1z33A1 VAL 134 H -0.15 0.51 -0.18 -0.55 8.24 7.88 1z33A1 VAL 134 HA -0.08 0.02 0.39 -0.75 4.13 3.71 1z33A1 VAL 134 HB -0.20 0.08 0.11 -0.04 2.12 2.07 1z33A1 VAL 134 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.73 1z33A1 VAL 134 HG23 -0.05 0.07 -0.01 -0.04 0.95 0.91 1z33A1 CYS 135 H -0.40 0.57 -0.16 -0.55 8.50 7.95 1z33A1 CYS 135 HA -0.21 -0.00 0.41 -0.75 4.58 4.02 1z33A1 CYS 135 HB2 -0.46 0.16 0.17 -0.04 2.97 2.80 1z33A1 CYS 135 HB3 -0.22 0.00 -0.05 -0.04 2.97 2.66 1z33A1 ALA 136 H -0.14 0.48 -0.27 -0.55 8.40 7.92 1z33A1 ALA 136 HA -0.06 0.04 0.43 -0.75 4.34 3.99 1z33A1 ALA 136 HB3 -0.06 0.04 0.02 -0.04 1.41 1.38 1z33A1 LEU 137 H -0.08 0.50 -0.27 -0.55 8.37 7.98 1z33A1 LEU 137 HA -0.05 0.08 0.42 -0.75 4.35 4.05 1z33A1 LEU 137 HB2 -0.05 0.12 0.14 -0.04 1.64 1.81 1z33A1 LEU 137 HB3 -0.03 -0.08 -0.07 -0.04 1.64 1.42 1z33A1 LEU 137 HG -0.05 0.14 -0.04 -0.04 1.64 1.66 1z33A1 LEU 137 HD13 -0.02 -0.04 -0.19 -0.04 0.93 0.64 1z33A1 LEU 137 HD23 -0.06 -0.00 -0.16 -0.04 0.89 0.63 1z33A1 VAL 138 H -0.07 0.61 -0.08 -0.55 8.24 8.15 1z33A1 VAL 138 HA -0.02 0.03 0.44 -0.75 4.13 3.82 1z33A1 VAL 138 HB -0.06 0.07 0.11 -0.04 2.12 2.20 1z33A1 VAL 138 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 1z33A1 VAL 138 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1z33A1 ASP 139 H -0.05 0.68 -0.15 -0.55 8.40 8.33 1z33A1 ASP 139 HA -0.02 -0.00 0.40 -0.75 4.63 4.25 1z33A1 ASP 139 HB2 -0.04 0.09 0.12 -0.04 2.71 2.84 1z33A1 ASP 139 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.58 1z33A1 ALA 140 H -0.03 0.50 -0.29 -0.55 8.40 8.04 1z33A1 ALA 140 HA -0.01 0.01 0.35 -0.75 4.34 3.93 1z33A1 ALA 140 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1z33A1 ALA 141 H -0.02 0.51 -0.25 -0.55 8.40 8.09 1z33A1 ALA 141 HA -0.01 -0.03 0.35 -0.75 4.34 3.90 1z33A1 ALA 141 HB3 -0.01 0.07 0.09 -0.04 1.41 1.52 1z33A1 LYS 142 H -0.01 0.64 -0.12 -0.55 8.42 8.37 1z33A1 LYS 142 HA -0.00 -0.01 0.41 -0.75 4.32 3.97 1z33A1 LYS 142 HB2 -0.01 0.09 0.19 -0.04 1.87 2.10 1z33A1 LYS 142 HB3 -0.00 -0.05 -0.01 -0.04 1.79 1.69 1z33A1 LYS 142 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.38 1z33A1 LYS 142 HG3 -0.01 0.14 0.06 -0.04 1.46 1.61 1z33A1 LYS 142 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.57 1z33A1 LYS 142 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1z33A1 LYS 142 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1z33A1 LYS 142 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1z33A1 GLU 143 H -0.01 0.81 -0.01 -0.55 8.60 8.85 1z33A1 GLU 143 HA 0.00 -0.00 0.43 -0.75 4.29 3.97 1z33A1 GLU 143 HB2 -0.00 0.08 0.13 -0.04 2.09 2.26 1z33A1 GLU 143 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.88 1z33A1 GLU 143 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 1z33A1 GLU 143 HG3 -0.00 -0.04 -0.03 -0.04 2.34 2.23 1z33A1 LEU 144 H 0.00 0.67 -0.16 -0.55 8.37 8.33 1z33A1 LEU 144 HA 0.01 0.04 0.54 -0.75 4.35 4.18 1z33A1 LEU 144 HB2 0.00 0.06 0.03 -0.04 1.64 1.68 1z33A1 LEU 144 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 1z33A1 LEU 144 HG 0.01 0.11 0.01 -0.04 1.64 1.72 1z33A1 LEU 144 HD13 -0.00 -0.03 -0.20 -0.04 0.93 0.66 1z33A1 LEU 144 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1z33A1 ASN 145 H 0.00 0.17 -0.70 -0.55 8.53 7.46 1z33A1 ASN 145 HA 0.01 0.02 0.31 -0.75 4.76 4.34 1z33A1 ASN 145 HB2 0.01 0.05 -0.16 -0.04 2.88 2.74 1z33A1 ASN 145 HB3 0.01 0.08 0.14 -0.04 2.79 2.98 1z33A1 ASN 145 HD21 0.01 -0.08 0.04 -0.04 7.03 6.96 1z33A1 ASN 145 HD22 0.01 0.01 0.08 -0.04 7.74 7.80 1z33A1 ILE 146 H 0.00 0.61 -0.01 -0.55 8.25 8.30 1z33A1 ILE 146 HA 0.01 0.17 0.83 -0.75 4.18 4.44 1z33A1 ILE 146 HB -0.00 -0.05 0.05 -0.04 1.89 1.85 1z33A1 ILE 146 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.37 1z33A1 ILE 146 HG13 0.01 0.13 -0.43 -0.04 1.21 0.88 1z33A1 ILE 146 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.69 1z33A1 ILE 146 HD13 -0.00 -0.04 -0.04 -0.04 0.88 0.76 1z33A1 PRO 147 HA 0.01 0.01 0.38 -0.51 4.44 4.33 1z33A1 PRO 147 HB2 0.03 -0.04 0.08 -0.04 2.28 2.31 1z33A1 PRO 147 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1z33A1 PRO 147 HG2 0.02 -0.01 0.08 -0.04 2.03 2.09 1z33A1 PRO 147 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 1z33A1 PRO 147 HD2 0.02 0.04 0.19 -0.04 3.68 3.88 1z33A1 PRO 147 HD3 0.02 0.35 0.25 -0.04 3.65 4.23 1z33A1 ALA 148 H 0.01 0.23 0.24 -0.55 8.40 8.33 1z33A1 ALA 148 HA 0.02 0.18 0.82 -0.75 4.34 4.61 1z33A1 ALA 148 HB3 0.01 0.00 -0.11 -0.04 1.41 1.27 1z33A1 LYS 149 H 0.03 0.64 0.36 -0.55 8.42 8.90 1z33A1 LYS 149 HA 0.01 0.16 0.92 -0.75 4.32 4.66 1z33A1 LYS 149 HB2 0.03 -0.01 0.13 -0.04 1.87 1.98 1z33A1 LYS 149 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 1z33A1 LYS 149 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1z33A1 LYS 149 HG3 0.00 0.05 -0.02 -0.04 1.46 1.45 1z33A1 LYS 149 HD2 0.02 -0.20 -0.57 -0.04 1.69 0.90 1z33A1 LYS 149 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1z33A1 LYS 149 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1z33A1 LYS 149 HE3 0.02 0.03 -0.10 -0.04 2.99 2.90 1z33A1 VAL 150 H 0.01 0.23 0.20 -0.55 8.24 8.13 1z33A1 VAL 150 HA 0.05 0.28 1.11 -0.75 4.13 4.81 1z33A1 VAL 150 HB 0.01 -0.01 0.13 -0.04 2.12 2.21 1z33A1 VAL 150 HG13 0.02 0.01 -0.09 -0.04 0.97 0.88 1z33A1 VAL 150 HG23 0.01 0.01 -0.11 -0.04 0.95 0.83 1z33A1 GLY 151 H 0.03 0.59 0.35 -0.55 8.43 8.85 1z33A1 GLY 151 HA2 -0.04 0.06 0.43 -0.51 4.01 3.95 1z33A1 GLY 151 HA3 -0.06 0.14 0.50 -0.51 4.01 4.08 1z33A1 LYS 152 H -0.17 0.25 0.22 -0.55 8.42 8.18 1z33A1 LYS 152 HA -0.15 0.03 0.58 -0.75 4.32 4.03 1z33A1 LYS 152 HB2 -0.61 0.01 0.11 -0.04 1.87 1.34 1z33A1 LYS 152 HB3 -0.33 0.04 0.05 -0.04 1.79 1.51 1z33A1 LYS 152 HG2 -0.16 -0.03 0.00 -0.04 1.46 1.24 1z33A1 LYS 152 HG3 -0.23 0.03 0.12 -0.04 1.46 1.33 1z33A1 LYS 152 HD2 -0.42 -0.05 -0.04 -0.04 1.69 1.13 1z33A1 LYS 152 HD3 -0.22 0.03 -0.02 -0.04 1.68 1.43 1z33A1 LYS 152 HE2 -1.55 -0.11 -0.11 -0.04 2.99 1.18 1z33A1 LYS 152 HE3 -0.95 -0.03 -0.05 -0.04 2.99 1.92 1z33A1 GLY 153 H -0.23 0.63 0.54 -0.55 8.43 8.83 1z33A1 GLY 153 HA2 -0.42 0.13 0.94 -0.51 4.01 4.15 1z33A1 GLY 153 HA3 -1.53 -0.04 0.36 -0.51 4.01 2.28 1z33A1 PHE 154 H 0.14 0.39 0.29 -0.55 8.34 8.61 1z33A1 PHE 154 HA 0.05 0.11 0.94 -0.75 4.62 4.97 1z33A1 PHE 154 HB2 -0.05 0.07 -0.21 -0.04 3.15 2.91 1z33A1 PHE 154 HB3 -0.04 0.03 0.06 -0.04 3.06 3.07 1z33A1 PHE 154 HD2 -0.15 -0.02 -0.20 -0.04 7.28 6.87 1z33A1 PHE 154 HE2 -0.12 0.01 -0.21 -0.04 7.38 7.02 1z33A1 PHE 154 HZ -0.10 -0.00 -0.20 -0.04 7.32 6.98 1z33A1 SER 155 H -0.49 0.87 0.22 -0.55 8.46 8.52 1z33A1 SER 155 HA -0.11 0.23 0.65 -0.75 4.49 4.50 1z33A1 SER 155 HB2 -0.26 0.12 0.10 -0.04 3.95 3.88 1z33A1 SER 155 HB3 -0.17 -0.01 -0.22 -0.04 3.93 3.49 1z33A1 THR 156 H -0.07 0.63 0.31 -0.55 8.28 8.60 1z33A1 THR 156 HA -0.19 0.02 0.82 -0.75 4.39 4.29 1z33A1 THR 156 HB 0.31 0.06 -0.06 -0.04 4.32 4.58 1z33A1 THR 156 HG23 0.05 0.06 -0.25 -0.04 1.22 1.04 1z33A1 ASP 157 H -0.00 0.13 0.15 -0.55 8.40 8.14 1z33A1 ASP 157 HA -0.01 0.11 0.72 -0.75 4.63 4.70 1z33A1 ASP 157 HB2 0.00 0.01 0.05 -0.04 2.71 2.73 1z33A1 ASP 157 HB3 0.01 0.10 0.01 -0.04 2.70 2.77 1z33A1 LEU 158 H 0.05 -0.03 -0.09 -0.55 8.37 7.76 1z33A1 LEU 158 HA 0.09 0.21 0.85 -0.75 4.35 4.74 1z33A1 LEU 158 HB2 0.06 -0.11 0.08 -0.04 1.64 1.62 1z33A1 LEU 158 HB3 0.07 0.14 -0.27 -0.04 1.64 1.54 1z33A1 LEU 158 HG 0.07 0.12 0.06 -0.04 1.64 1.85 1z33A1 LEU 158 HD13 0.07 0.01 -0.09 -0.04 0.93 0.88 1z33A1 LEU 158 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 1z33A1 PHE 159 H 0.16 0.23 -0.08 -0.55 8.34 8.09 1z33A1 PHE 159 HA -0.11 0.03 0.28 -0.75 4.62 4.07 1z33A1 PHE 159 HB2 -0.14 -0.00 0.03 -0.04 3.15 2.99 1z33A1 PHE 159 HB3 -0.34 -0.02 0.06 -0.04 3.06 2.72 1z33A1 PHE 159 HD2 -1.16 -0.02 -0.16 -0.04 7.28 5.90 1z33A1 PHE 159 HE2 -0.22 0.00 -0.07 -0.04 7.38 7.04 1z33A1 PHE 159 HZ -0.08 0.02 -0.06 -0.04 7.32 7.16 1z33A1 TYR 160 H 0.17 0.08 -0.20 -0.55 8.29 7.79 1z33A1 TYR 160 HA 0.02 0.14 0.62 -0.75 4.56 4.59 1z33A1 TYR 160 HB2 0.11 -0.03 0.13 -0.04 3.06 3.22 1z33A1 TYR 160 HB3 0.08 0.06 -0.01 -0.04 2.98 3.06 1z33A1 TYR 160 HD2 0.13 0.02 -0.01 -0.04 7.15 7.25 1z33A1 TYR 160 HE2 0.14 0.02 -0.04 -0.04 6.85 6.93 1z33A1 ASN 161 H -0.00 0.26 -0.05 -0.55 8.53 8.19 1z33A1 ASN 161 HA 0.05 0.14 0.71 -0.75 4.76 4.91 1z33A1 ASN 161 HB2 -0.03 0.20 -0.01 -0.04 2.88 3.00 1z33A1 ASN 161 HB3 -0.03 -0.01 -0.01 -0.04 2.79 2.70 1z33A1 ASN 161 HD21 0.03 -0.06 -0.01 -0.04 7.03 6.94 1z33A1 ASN 161 HD22 0.01 0.05 -0.03 -0.04 7.74 7.73 1z33A1 PRO 162 HA 0.03 0.11 0.39 -0.51 4.44 4.46 1z33A1 PRO 162 HB2 0.02 -0.01 0.03 -0.04 2.28 2.28 1z33A1 PRO 162 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1z33A1 PRO 162 HG2 0.04 0.04 0.09 -0.04 2.03 2.15 1z33A1 PRO 162 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 1z33A1 PRO 162 HD2 0.04 0.01 0.22 -0.04 3.68 3.90 1z33A1 PRO 162 HD3 0.07 0.42 0.39 -0.04 3.65 4.48 1z33A1 GLN 163 H 0.01 0.12 -0.21 -0.55 8.47 7.84 1z33A1 GLN 163 HA -0.01 0.13 0.58 -0.75 4.36 4.30 1z33A1 GLN 163 HB2 -0.03 -0.01 0.17 -0.04 2.15 2.25 1z33A1 GLN 163 HB3 -0.03 -0.03 0.12 -0.04 2.02 2.04 1z33A1 GLN 163 HG2 -0.00 0.07 0.00 -0.04 2.40 2.42 1z33A1 GLN 163 HG3 0.00 -0.02 0.04 -0.04 2.39 2.38 1z33A1 GLN 163 HE21 -0.00 0.04 0.01 -0.04 6.97 6.98 1z33A1 GLN 163 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 1z33A1 THR 164 H -0.01 0.52 0.11 -0.55 8.28 8.35 1z33A1 THR 164 HA -0.03 0.10 0.31 -0.75 4.39 4.02 1z33A1 THR 164 HB -0.01 0.01 0.10 -0.04 4.32 4.37 1z33A1 THR 164 HG23 0.00 0.07 0.05 -0.04 1.22 1.30 1z33A1 GLU 165 H -0.03 0.09 -0.33 -0.55 8.60 7.78 1z33A1 GLU 165 HA -0.03 0.14 0.52 -0.75 4.29 4.16 1z33A1 GLU 165 HB2 -0.03 -0.00 -0.01 -0.04 2.09 2.01 1z33A1 GLU 165 HB3 -0.02 0.02 0.01 -0.04 1.99 1.96 1z33A1 GLU 165 HG2 -0.01 0.05 0.01 -0.04 2.34 2.34 1z33A1 GLU 165 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.25 1z33A1 LEU 166 H -0.07 0.41 -0.28 -0.55 8.37 7.89 1z33A1 LEU 166 HA -0.12 0.04 0.33 -0.75 4.35 3.85 1z33A1 LEU 166 HB2 -0.11 -0.00 0.11 -0.04 1.64 1.59 1z33A1 LEU 166 HB3 -0.15 0.10 0.06 -0.04 1.64 1.61 1z33A1 LEU 166 HG -0.44 -0.02 -0.20 -0.04 1.64 0.94 1z33A1 LEU 166 HD13 -0.26 -0.00 -0.01 -0.04 0.93 0.62 1z33A1 LEU 166 HD23 -0.25 -0.01 -0.05 -0.04 0.89 0.54 1z33A1 ALA 167 H -0.10 0.27 -0.33 -0.55 8.40 7.70 1z33A1 ALA 167 HA -0.15 0.02 0.31 -0.75 4.34 3.76 1z33A1 ALA 167 HB3 -0.07 0.05 0.03 -0.04 1.41 1.38 1z33A1 GLN 168 H -0.05 0.25 -0.15 -0.55 8.47 7.97 1z33A1 GLN 168 HA -0.02 0.07 0.46 -0.75 4.36 4.11 1z33A1 GLN 168 HB2 -0.02 0.07 0.14 -0.04 2.15 2.29 1z33A1 GLN 168 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.96 1z33A1 GLN 168 HG2 -0.02 0.00 0.03 -0.04 2.40 2.38 1z33A1 GLN 168 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 1z33A1 GLN 168 HE21 0.01 0.00 0.01 -0.04 6.97 6.96 1z33A1 GLN 168 HE22 0.00 0.04 0.01 -0.04 7.69 7.70 1z33A1 LEU 169 H -0.05 0.41 -0.25 -0.55 8.37 7.93 1z33A1 LEU 169 HA 0.05 0.05 0.40 -0.75 4.35 4.09 1z33A1 LEU 169 HB2 -0.05 0.06 0.12 -0.04 1.64 1.73 1z33A1 LEU 169 HB3 -0.07 0.02 -0.03 -0.04 1.64 1.52 1z33A1 LEU 169 HG 0.02 -0.00 -0.01 -0.04 1.64 1.60 1z33A1 LEU 169 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.79 1z33A1 LEU 169 HD23 0.25 -0.00 0.03 -0.04 0.89 1.13 1z33A1 MET 170 H -0.11 0.59 -0.17 -0.55 8.47 8.23 1z33A1 MET 170 HA 0.04 0.03 0.38 -0.75 4.52 4.21 1z33A1 MET 170 HB2 -0.18 0.17 0.07 -0.04 2.15 2.16 1z33A1 MET 170 HB3 -0.14 -0.08 -0.07 -0.04 2.03 1.70 1z33A1 MET 170 HG2 -0.92 -0.04 -0.07 -0.04 2.63 1.56 1z33A1 MET 170 HG3 -0.50 0.21 -0.04 -0.04 2.56 2.18 1z33A1 MET 170 HE3 -0.46 0.01 -0.24 -0.04 2.10 1.37 1z33A1 ASN 171 H -0.01 0.43 -0.27 -0.55 8.53 8.14 1z33A1 ASN 171 HA 0.06 -0.00 0.40 -0.75 4.76 4.47 1z33A1 ASN 171 HB2 0.02 0.07 -0.01 -0.04 2.88 2.91 1z33A1 ASN 171 HB3 -0.00 0.12 0.15 -0.04 2.79 3.02 1z33A1 ASN 171 HD21 0.04 -0.04 0.00 -0.04 7.03 6.99 1z33A1 ASN 171 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 1z33A1 LYS 172 H -0.02 0.47 -0.24 -0.55 8.42 8.07 1z33A1 LYS 172 HA -0.26 0.03 0.44 -0.75 4.32 3.78 1z33A1 LYS 172 HB2 -0.08 0.17 0.17 -0.04 1.87 2.09 1z33A1 LYS 172 HB3 -0.33 -0.04 0.04 -0.04 1.79 1.42 1z33A1 LYS 172 HG2 -0.10 -0.05 0.04 -0.04 1.46 1.31 1z33A1 LYS 172 HG3 -0.05 0.23 0.08 -0.04 1.46 1.68 1z33A1 LYS 172 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 1z33A1 LYS 172 HD3 -0.10 -0.01 0.00 -0.04 1.68 1.53 1z33A1 LYS 172 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 1z33A1 LYS 172 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1z33A1 PHE 173 H 0.18 0.28 -0.31 -0.55 8.34 7.94 1z33A1 PHE 173 HA -0.10 0.15 0.68 -0.75 4.62 4.59 1z33A1 PHE 173 HB2 0.29 0.00 0.07 -0.04 3.15 3.47 1z33A1 PHE 173 HB3 0.16 -0.05 0.10 -0.04 3.06 3.22 1z33A1 PHE 173 HD2 0.02 0.15 0.02 -0.04 7.28 7.43 1z33A1 PHE 173 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.30 1z33A1 PHE 173 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1z33A1 HIS 174 H -0.18 0.22 -0.76 -0.55 8.41 7.14 1z33A1 HIS 174 HA 0.05 0.03 0.30 -0.75 4.63 4.25 1z33A1 HIS 174 HB2 -0.04 0.14 -0.08 -0.04 3.26 3.25 1z33A1 HIS 174 HB3 -0.03 -0.09 0.14 -0.04 3.20 3.18 1z33A1 HIS 174 HD2 -0.04 -0.02 -0.12 -0.04 6.97 6.75 1z33A1 HIS 174 HE1 -0.02 -0.07 0.03 -0.04 7.75 7.64 1z33A1 PHE 175 H 0.37 0.62 -0.04 -0.55 8.34 8.75 1z33A1 PHE 175 HA 0.00 0.03 0.48 -0.75 4.62 4.38 1z33A1 PHE 175 HB2 -0.05 -0.04 -0.05 -0.04 3.15 2.98 1z33A1 PHE 175 HB3 -0.03 -0.03 -0.22 -0.04 3.06 2.73 1z33A1 PHE 175 HD2 0.05 0.08 -0.21 -0.04 7.28 7.16 1z33A1 PHE 175 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.31 1z33A1 PHE 175 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 1z33A1 LEU 176 H -0.06 0.58 0.23 -0.55 8.37 8.58 1z33A1 LEU 176 HA 0.02 0.02 0.47 -0.75 4.35 4.10 1z33A1 LEU 176 HB2 -0.10 0.21 0.03 -0.04 1.64 1.74 1z33A1 LEU 176 HB3 0.00 -0.07 -0.14 -0.04 1.64 1.40 1z33A1 LEU 176 HG -0.00 -0.03 -0.12 -0.04 1.64 1.44 1z33A1 LEU 176 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 1z33A1 LEU 176 HD23 -0.02 -0.01 -0.40 -0.04 0.89 0.42 1z33A1 ALA 177 H -0.07 0.23 0.14 -0.55 8.40 8.15 1z33A1 ALA 177 HA 0.01 0.24 0.81 -0.75 4.34 4.65 1z33A1 ALA 177 HB3 0.17 -0.02 -0.25 -0.04 1.41 1.27 1z33A1 VAL 178 H 0.08 0.53 0.29 -0.55 8.24 8.59 1z33A1 VAL 178 HA 0.20 0.19 1.16 -0.75 4.13 4.92 1z33A1 VAL 178 HB 0.02 -0.02 0.17 -0.04 2.12 2.25 1z33A1 VAL 178 HG13 0.13 0.01 -0.06 -0.04 0.97 1.01 1z33A1 VAL 178 HG23 0.05 0.00 -0.21 -0.04 0.95 0.76 1z33A1 GLU 179 H 0.16 0.57 0.34 -0.55 8.60 9.12 1z33A1 GLU 179 HA 0.10 0.20 0.73 -0.75 4.29 4.56 1z33A1 GLU 179 HB2 0.03 -0.21 0.24 -0.04 2.09 2.12 1z33A1 GLU 179 HB3 0.08 0.25 0.09 -0.04 1.99 2.38 1z33A1 GLU 179 HG2 -0.10 0.13 -0.12 -0.04 2.34 2.20 1z33A1 GLU 179 HG3 0.43 0.01 -0.20 -0.04 2.34 2.53 1z33A1 MET 180 H 0.02 0.17 0.15 -0.55 8.47 8.26 1z33A1 MET 180 HA -0.05 0.15 0.96 -0.75 4.52 4.83 1z33A1 MET 180 HB2 0.03 -0.05 0.12 -0.04 2.15 2.21 1z33A1 MET 180 HB3 -0.00 0.02 0.27 -0.04 2.03 2.28 1z33A1 MET 180 HG2 0.05 0.20 -0.14 -0.04 2.63 2.70 1z33A1 MET 180 HG3 0.09 -0.12 -0.51 -0.04 2.56 1.98 1z33A1 MET 180 HE3 0.04 0.02 -0.08 -0.04 2.10 2.05 1z33A1 GLU 181 H -0.10 -0.04 0.06 -0.55 8.60 7.98 1z33A1 GLU 181 HA -0.17 0.20 0.75 -0.75 4.29 4.32 1z33A1 GLU 181 HB2 -0.25 -0.01 -0.05 -0.04 2.09 1.74 1z33A1 GLU 181 HB3 -0.38 0.09 -0.10 -0.04 1.99 1.56 1z33A1 GLU 181 HG2 -0.73 0.18 -0.17 -0.04 2.34 1.59 1z33A1 GLU 181 HG3 -0.18 0.18 -0.23 -0.04 2.34 2.07 1z33A1 SER 182 H -0.20 0.03 0.05 -0.55 8.46 7.79 1z33A1 SER 182 HA -0.64 0.13 0.26 -0.75 4.49 3.48 1z33A1 SER 182 HB2 -0.07 -0.08 -0.05 -0.04 3.95 3.71 1z33A1 SER 182 HB3 -0.72 0.13 -0.19 -0.04 3.93 3.10 1z33A1 ALA 183 H -0.22 0.01 -0.26 -0.55 8.40 7.39 1z33A1 ALA 183 HA -0.14 0.15 0.32 -0.75 4.34 3.91 1z33A1 ALA 183 HB3 -0.13 0.02 -0.11 -0.04 1.41 1.14 1z33A1 GLY 184 H -0.20 0.27 -0.42 -0.55 8.43 7.53 1z33A1 GLY 184 HA2 -0.12 0.08 0.56 -0.51 4.01 4.03 1z33A1 GLY 184 HA3 -0.12 -0.01 0.23 -0.51 4.01 3.59 1z33A1 LEU 185 H -0.22 0.27 -0.08 -0.55 8.37 7.79 1z33A1 LEU 185 HA 0.00 0.07 0.25 -0.75 4.35 3.92 1z33A1 LEU 185 HB2 -0.20 -0.06 -0.07 -0.04 1.64 1.27 1z33A1 LEU 185 HB3 -0.21 -0.00 0.02 -0.04 1.64 1.40 1z33A1 LEU 185 HG -0.05 -0.00 -0.10 -0.04 1.64 1.45 1z33A1 LEU 185 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 1z33A1 LEU 185 HD23 0.21 0.01 -0.16 -0.04 0.89 0.91 1z33A1 PHE 186 H -0.22 0.49 -0.10 -0.55 8.34 7.95 1z33A1 PHE 186 HA 0.05 -0.00 0.25 -0.75 4.62 4.16 1z33A1 PHE 186 HB2 0.03 -0.01 -0.12 -0.04 3.15 3.02 1z33A1 PHE 186 HB3 0.06 0.25 -0.23 -0.04 3.06 3.10 1z33A1 PHE 186 HD2 0.06 0.03 -0.46 -0.04 7.28 6.87 1z33A1 PHE 186 HE2 0.11 -0.05 -0.37 -0.04 7.38 7.03 1z33A1 PHE 186 HZ 0.10 -0.03 -0.22 -0.04 7.32 7.13 1z33A1 PRO 187 HA 0.01 0.09 0.49 -0.51 4.44 4.52 1z33A1 PRO 187 HB2 -0.30 0.05 -0.04 -0.04 2.28 1.95 1z33A1 PRO 187 HB3 -0.99 0.03 0.01 -0.04 2.02 1.04 1z33A1 PRO 187 HG2 -0.30 0.04 0.03 -0.04 2.03 1.76 1z33A1 PRO 187 HG3 -0.19 -0.02 -0.07 -0.04 2.03 1.71 1z33A1 PRO 187 HD2 -0.06 0.24 -0.39 -0.04 3.68 3.42 1z33A1 PRO 187 HD3 0.10 -0.05 -0.08 -0.04 3.65 3.58 1z33A1 ILE 188 H 0.03 0.37 -0.29 -0.55 8.25 7.82 1z33A1 ILE 188 HA 0.08 0.04 0.43 -0.75 4.18 3.98 1z33A1 ILE 188 HB 0.18 0.11 0.03 -0.04 1.89 2.17 1z33A1 ILE 188 HG12 0.06 -0.03 -0.01 -0.04 1.49 1.47 1z33A1 ILE 188 HG13 0.01 0.16 0.05 -0.04 1.21 1.39 1z33A1 ILE 188 HG23 0.32 -0.01 -0.16 -0.04 0.93 1.03 1z33A1 ILE 188 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.79 1z33A1 ALA 189 H 0.12 0.39 -0.29 -0.55 8.40 8.07 1z33A1 ALA 189 HA -0.57 0.06 0.27 -0.75 4.34 3.34 1z33A1 ALA 189 HB3 0.02 0.03 -0.23 -0.04 1.41 1.19 1z33A1 ASP 190 H 0.04 0.32 -0.17 -0.55 8.40 8.04 1z33A1 ASP 190 HA -0.01 0.08 0.40 -0.75 4.63 4.34 1z33A1 ASP 190 HB2 0.10 0.12 0.17 -0.04 2.71 3.06 1z33A1 ASP 190 HB3 0.07 -0.02 0.01 -0.04 2.70 2.71 1z33A1 LEU 191 H -0.00 0.43 -0.20 -0.55 8.37 8.05 1z33A1 LEU 191 HA -0.08 0.00 0.38 -0.75 4.35 3.91 1z33A1 LEU 191 HB2 -0.06 -0.01 0.12 -0.04 1.64 1.65 1z33A1 LEU 191 HB3 -0.07 0.13 0.12 -0.04 1.64 1.79 1z33A1 LEU 191 HG -0.50 0.04 -0.16 -0.04 1.64 0.98 1z33A1 LEU 191 HD13 -0.10 -0.01 0.04 -0.04 0.93 0.82 1z33A1 LEU 191 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 1z33A1 TYR 192 H 0.02 0.34 -0.34 -0.55 8.29 7.76 1z33A1 TYR 192 HA -0.04 0.12 0.65 -0.75 4.56 4.54 1z33A1 TYR 192 HB2 -0.29 0.03 0.08 -0.04 3.06 2.84 1z33A1 TYR 192 HB3 -0.09 0.06 0.09 -0.04 2.98 2.99 1z33A1 TYR 192 HD2 0.03 0.21 -0.01 -0.04 7.15 7.33 1z33A1 TYR 192 HE2 0.05 -0.05 -0.02 -0.04 6.85 6.79 1z33A1 GLY 193 H -0.05 0.42 -0.49 -0.55 8.43 7.77 1z33A1 GLY 193 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 1z33A1 GLY 193 HA3 -0.01 -0.02 0.44 -0.51 4.01 3.90 1z33A1 ALA 194 H -0.14 0.38 -0.26 -0.55 8.40 7.82 1z33A1 ALA 194 HA -0.06 0.17 0.85 -0.75 4.34 4.55 1z33A1 ALA 194 HB3 -0.43 0.03 0.06 -0.04 1.41 1.03 1z33A1 ARG 195 H -0.02 0.77 0.35 -0.55 8.46 9.00 1z33A1 ARG 195 HA -0.02 0.13 1.04 -0.75 4.34 4.73 1z33A1 ARG 195 HB2 0.03 0.10 0.10 -0.04 1.90 2.10 1z33A1 ARG 195 HB3 0.01 -0.16 0.03 -0.04 1.80 1.64 1z33A1 ARG 195 HG2 -0.00 -0.03 -0.09 -0.04 1.67 1.50 1z33A1 ARG 195 HG3 -0.00 0.11 -0.32 -0.04 1.67 1.42 1z33A1 ARG 195 HD2 -0.00 -0.21 -0.06 -0.04 3.22 2.91 1z33A1 ARG 195 HD3 0.01 0.05 -0.05 -0.04 3.22 3.18 1z33A1 ALA 196 H 0.01 0.15 0.30 -0.55 8.40 8.31 1z33A1 ALA 196 HA 0.15 0.30 0.90 -0.75 4.34 4.94 1z33A1 ALA 196 HB3 0.32 0.01 -0.08 -0.04 1.41 1.62 1z33A1 GLY 197 H 0.15 0.64 0.44 -0.55 8.43 9.11 1z33A1 GLY 197 HA2 -0.06 0.08 0.61 -0.51 4.01 4.13 1z33A1 GLY 197 HA3 0.00 0.08 0.27 -0.51 4.01 3.86 1z33A1 CYS 198 H 0.11 0.32 0.17 -0.55 8.50 8.55 1z33A1 CYS 198 HA -0.03 0.37 0.94 -0.75 4.58 5.10 1z33A1 CYS 198 HB2 0.03 -0.03 -0.17 -0.04 2.97 2.76 1z33A1 CYS 198 HB3 0.04 -0.06 0.01 -0.04 2.97 2.92 1z33A1 ILE 199 H -0.13 0.77 0.34 -0.55 8.25 8.68 1z33A1 ILE 199 HA -0.07 0.26 1.01 -0.75 4.18 4.62 1z33A1 ILE 199 HB -0.05 0.00 -0.09 -0.04 1.89 1.71 1z33A1 ILE 199 HG12 -0.07 -0.05 -0.23 -0.04 1.49 1.11 1z33A1 ILE 199 HG13 -0.02 0.06 -0.07 -0.04 1.21 1.14 1z33A1 ILE 199 HG23 -0.10 0.00 0.02 -0.04 0.93 0.81 1z33A1 ILE 199 HD13 -0.06 0.03 -0.09 -0.04 0.88 0.72 1z33A1 CYS 200 H -0.04 0.61 0.31 -0.55 8.50 8.83 1z33A1 CYS 200 HA -0.06 0.23 1.04 -0.75 4.58 5.03 1z33A1 CYS 200 HB2 -0.00 -0.06 -0.19 -0.04 2.97 2.68 1z33A1 CYS 200 HB3 0.00 0.01 -0.39 -0.04 2.97 2.55 1z33A1 THR 201 H 0.02 0.63 0.40 -0.55 8.28 8.78 1z33A1 THR 201 HA 0.04 0.30 0.89 -0.75 4.39 4.87 1z33A1 THR 201 HB 0.03 0.08 -0.11 -0.04 4.32 4.27 1z33A1 THR 201 HG23 0.13 0.00 0.05 -0.04 1.22 1.36 1z33A1 VAL 202 H 0.07 0.88 0.21 -0.55 8.24 8.84 1z33A1 VAL 202 HA 0.06 0.07 0.57 -0.75 4.13 4.08 1z33A1 VAL 202 HB 0.07 -0.12 0.23 -0.04 2.12 2.27 1z33A1 VAL 202 HG13 0.02 -0.04 -0.14 -0.04 0.97 0.77 1z33A1 VAL 202 HG23 0.06 0.09 -0.12 -0.04 0.95 0.93 1z33A1 SER 203 H 0.06 0.33 0.48 -0.55 8.46 8.79 1z33A1 SER 203 HA 0.07 0.15 0.75 -0.75 4.49 4.71 1z33A1 SER 203 HB2 0.06 0.01 0.16 -0.04 3.95 4.14 1z33A1 SER 203 HB3 0.07 0.02 0.14 -0.04 3.93 4.11 1z33A1 ASP 204 H 0.05 0.24 0.13 -0.55 8.40 8.27 1z33A1 ASP 204 HA 0.09 0.08 0.46 -0.75 4.63 4.51 1z33A1 ASP 204 HB2 0.08 0.17 -0.24 -0.04 2.71 2.68 1z33A1 ASP 204 HB3 0.05 -0.07 -0.11 -0.04 2.70 2.54 1z33A1 HIS 205 H 0.14 0.24 0.19 -0.55 8.41 8.44 1z33A1 HIS 205 HA -0.04 0.10 1.00 -0.75 4.63 4.93 1z33A1 HIS 205 HB2 0.02 -0.09 0.02 -0.04 3.26 3.17 1z33A1 HIS 205 HB3 -0.11 0.26 0.12 -0.04 3.20 3.42 1z33A1 HIS 205 HD2 0.04 0.05 -0.03 -0.04 6.97 6.99 1z33A1 HIS 205 HE1 -0.19 0.23 -0.20 -0.04 7.75 7.54 1z33A1 ILE 206 H -0.23 0.56 0.20 -0.55 8.25 8.23 1z33A1 ILE 206 HA -0.03 0.15 0.68 -0.75 4.18 4.23 1z33A1 ILE 206 HB -0.09 -0.03 0.12 -0.04 1.89 1.85 1z33A1 ILE 206 HG12 -0.15 0.35 0.21 -0.04 1.49 1.86 1z33A1 ILE 206 HG13 -0.06 -0.00 -0.30 -0.04 1.21 0.80 1z33A1 ILE 206 HG23 -0.13 0.01 -0.06 -0.04 0.93 0.71 1z33A1 ILE 206 HD13 -0.11 -0.04 -0.05 -0.04 0.88 0.64 1z33A1 LEU 207 H 0.41 0.08 -0.11 -0.55 8.37 8.21 1z33A1 LEU 207 HA -0.03 0.23 0.97 -0.75 4.35 4.77 1z33A1 LEU 207 HB2 -0.06 0.06 -0.01 -0.04 1.64 1.59 1z33A1 LEU 207 HB3 -0.01 -0.02 0.10 -0.04 1.64 1.67 1z33A1 LEU 207 HG 0.03 -0.05 -0.10 -0.04 1.64 1.48 1z33A1 LEU 207 HD13 0.06 0.05 -0.04 -0.04 0.93 0.96 1z33A1 LEU 207 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.68 1z33A1 HIS 208 H -0.18 0.18 -0.18 -0.55 8.41 7.68 1z33A1 HIS 208 HA -0.26 0.06 0.32 -0.75 4.63 4.00 1z33A1 HIS 208 HB2 -0.12 -0.02 0.10 -0.04 3.26 3.18 1z33A1 HIS 208 HB3 -0.13 0.22 0.07 -0.04 3.20 3.31 1z33A1 HIS 208 HD2 -0.16 0.02 -0.14 -0.04 6.97 6.64 1z33A1 HIS 208 HE1 -0.23 -0.03 -0.08 -0.04 7.75 7.37 1z33A1 HIS 209 H -0.20 0.14 0.12 -0.55 8.41 7.92 1z33A1 HIS 209 HA 0.10 0.04 0.54 -0.75 4.63 4.57 1z33A1 HIS 209 HB2 0.04 0.00 0.11 -0.04 3.26 3.38 1z33A1 HIS 209 HB3 0.05 0.05 0.05 -0.04 3.20 3.31 1z33A1 HIS 209 HD2 0.03 0.01 0.05 -0.04 6.97 7.02 1z33A1 HIS 209 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 1z33A1 GLU 210 H 0.19 0.11 0.25 -0.55 8.60 8.61 1z33A1 GLU 210 HA 0.12 0.25 0.97 -0.75 4.29 4.88 1z33A1 GLU 210 HB2 0.16 -0.05 0.07 -0.04 2.09 2.23 1z33A1 GLU 210 HB3 0.14 0.03 0.05 -0.04 1.99 2.16 1z33A1 GLU 210 HG2 0.29 0.14 -0.17 -0.04 2.34 2.56 1z33A1 GLU 210 HG3 0.27 -0.12 0.01 -0.04 2.34 2.46 1z33A1 GLU 211 H 0.06 0.19 0.15 -0.55 8.60 8.45 1z33A1 GLU 211 HA 0.04 0.11 0.71 -0.75 4.29 4.40 1z33A1 GLU 211 HB2 0.01 0.05 0.04 -0.04 2.09 2.16 1z33A1 GLU 211 HB3 0.01 0.02 0.18 -0.04 1.99 2.16 1z33A1 GLU 211 HG2 0.02 -0.05 -0.21 -0.04 2.34 2.05 1z33A1 GLU 211 HG3 0.02 -0.02 -0.11 -0.04 2.34 2.19 1z33A1 THR 212 H 0.04 0.22 0.07 -0.55 8.28 8.06 1z33A1 THR 212 HA 0.05 0.25 1.04 -0.75 4.39 4.98 1z33A1 THR 212 HB 0.05 -0.00 0.16 -0.04 4.32 4.48 1z33A1 THR 212 HG23 0.05 0.01 -0.13 -0.04 1.22 1.11 1z33A1 THR 213 H 0.03 0.21 -0.01 -0.55 8.28 7.97 1z33A1 THR 213 HA 0.02 0.12 0.55 -0.75 4.39 4.33 1z33A1 THR 213 HB 0.02 -0.02 0.06 -0.04 4.32 4.34 1z33A1 THR 213 HG23 0.02 0.04 -0.01 -0.04 1.22 1.22 1z33A1 ALA 214 H 0.02 0.19 0.21 -0.55 8.40 8.27 1z33A1 ALA 214 HA 0.02 0.11 0.39 -0.75 4.34 4.11 1z33A1 ALA 214 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 1z33A1 GLU 215 H 0.02 0.13 -0.07 -0.55 8.60 8.14 1z33A1 GLU 215 HA 0.02 0.12 0.56 -0.75 4.29 4.25 1z33A1 GLU 215 HB2 0.02 0.05 0.14 -0.04 2.09 2.27 1z33A1 GLU 215 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 1z33A1 GLU 215 HG2 0.02 0.04 -0.22 -0.04 2.34 2.14 1z33A1 GLU 215 HG3 0.02 0.07 -0.02 -0.04 2.34 2.37 1z33A1 GLU 216 H 0.03 0.34 -0.45 -0.55 8.60 7.97 1z33A1 GLU 216 HA 0.04 0.15 0.66 -0.75 4.29 4.38 1z33A1 GLU 216 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 1z33A1 GLU 216 HB3 0.04 0.07 0.12 -0.04 1.99 2.17 1z33A1 GLU 216 HG2 0.05 0.02 -0.15 -0.04 2.34 2.22 1z33A1 GLU 216 HG3 0.04 0.03 0.08 -0.04 2.34 2.45 1z33A1 ARG 217 H 0.04 0.41 -0.05 -0.55 8.46 8.31 1z33A1 ARG 217 HA 0.07 0.10 0.47 -0.75 4.34 4.23 1z33A1 ARG 217 HB2 0.05 -0.02 0.05 -0.04 1.90 1.94 1z33A1 ARG 217 HB3 0.05 0.02 0.04 -0.04 1.80 1.86 1z33A1 ARG 217 HG2 0.03 0.21 0.15 -0.04 1.67 2.02 1z33A1 ARG 217 HG3 0.02 -0.03 -0.06 -0.04 1.67 1.56 1z33A1 ARG 217 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.09 1z33A1 ARG 217 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 1z33A1 GLN 218 H 0.05 0.21 -0.21 -0.55 8.47 7.98 1z33A1 GLN 218 HA 0.10 0.08 0.52 -0.75 4.36 4.31 1z33A1 GLN 218 HB2 0.04 0.03 0.12 -0.04 2.15 2.29 1z33A1 GLN 218 HB3 0.07 0.04 -0.06 -0.04 2.02 2.03 1z33A1 GLN 218 HG2 -0.00 0.01 0.01 -0.04 2.40 2.38 1z33A1 GLN 218 HG3 0.00 0.02 0.00 -0.04 2.39 2.38 1z33A1 GLN 218 HE21 -0.09 0.01 -0.03 -0.04 6.97 6.82 1z33A1 GLN 218 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1z33A1 ASN 219 H 0.07 0.34 -0.17 -0.55 8.53 8.23 1z33A1 ASN 219 HA 0.08 0.04 0.37 -0.75 4.76 4.50 1z33A1 ASN 219 HB2 0.05 0.06 0.20 -0.04 2.88 3.15 1z33A1 ASN 219 HB3 0.05 0.03 -0.01 -0.04 2.79 2.81 1z33A1 ASN 219 HD21 0.03 -0.04 0.03 -0.04 7.03 7.01 1z33A1 ASN 219 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 1z33A1 SER 220 H 0.08 0.43 -0.29 -0.55 8.46 8.13 1z33A1 SER 220 HA 0.05 0.06 0.38 -0.75 4.49 4.23 1z33A1 SER 220 HB2 0.07 0.15 0.21 -0.04 3.95 4.34 1z33A1 SER 220 HB3 0.10 0.03 0.09 -0.04 3.93 4.11 1z33A1 PHE 221 H 0.22 0.33 -0.35 -0.55 8.34 7.98 1z33A1 PHE 221 HA 0.00 -0.02 0.41 -0.75 4.62 4.26 1z33A1 PHE 221 HB2 0.02 0.01 0.12 -0.04 3.15 3.25 1z33A1 PHE 221 HB3 0.03 0.12 0.20 -0.04 3.06 3.37 1z33A1 PHE 221 HD2 0.03 0.02 -0.14 -0.04 7.28 7.15 1z33A1 PHE 221 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.25 1z33A1 PHE 221 HZ -0.04 0.01 -0.08 -0.04 7.32 7.16 1z33A1 GLN 222 H 0.21 0.71 -0.03 -0.55 8.47 8.82 1z33A1 GLN 222 HA 0.09 -0.00 0.39 -0.75 4.36 4.09 1z33A1 GLN 222 HB2 0.11 0.09 0.09 -0.04 2.15 2.40 1z33A1 GLN 222 HB3 0.17 -0.02 0.02 -0.04 2.02 2.15 1z33A1 GLN 222 HG2 0.32 -0.05 -0.01 -0.04 2.40 2.61 1z33A1 GLN 222 HG3 0.23 0.36 0.03 -0.04 2.39 2.97 1z33A1 GLN 222 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 1z33A1 GLN 222 HE22 0.12 0.00 -0.04 -0.04 7.69 7.72 1z33A1 ASN 223 H 0.02 0.70 -0.18 -0.55 8.53 8.53 1z33A1 ASN 223 HA -0.00 0.02 0.43 -0.75 4.76 4.45 1z33A1 ASN 223 HB2 0.01 0.10 0.16 -0.04 2.88 3.11 1z33A1 ASN 223 HB3 -0.00 -0.02 -0.03 -0.04 2.79 2.69 1z33A1 ASN 223 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 1z33A1 ASN 223 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 1z33A1 MET 224 H -0.11 0.58 -0.13 -0.55 8.47 8.26 1z33A1 MET 224 HA -0.10 0.01 0.32 -0.75 4.52 4.00 1z33A1 MET 224 HB2 -0.10 -0.01 -0.01 -0.04 2.15 1.99 1z33A1 MET 224 HB3 -0.27 0.15 0.13 -0.04 2.03 2.00 1z33A1 MET 224 HG2 -0.23 -0.01 -0.43 -0.04 2.63 1.92 1z33A1 MET 224 HG3 -0.12 -0.07 -0.21 -0.04 2.56 2.11 1z33A1 MET 224 HE3 -0.59 -0.00 -0.08 -0.04 2.10 1.38 1z33A1 MET 225 H -0.37 0.53 -0.28 -0.55 8.47 7.80 1z33A1 MET 225 HA -0.39 -0.04 0.37 -0.75 4.52 3.71 1z33A1 MET 225 HB2 -0.40 0.16 0.14 -0.04 2.15 2.01 1z33A1 MET 225 HB3 -0.79 -0.02 -0.06 -0.04 2.03 1.12 1z33A1 MET 225 HG2 -1.27 0.17 -0.01 -0.04 2.63 1.47 1z33A1 MET 225 HG3 -0.74 -0.04 -0.06 -0.04 2.56 1.68 1z33A1 MET 225 HE3 -0.48 0.00 -0.05 -0.04 2.10 1.53 1z33A1 LYS 226 H -0.12 0.56 -0.16 -0.55 8.42 8.14 1z33A1 LYS 226 HA -0.06 0.01 0.40 -0.75 4.32 3.92 1z33A1 LYS 226 HB2 -0.02 0.15 0.19 -0.04 1.87 2.15 1z33A1 LYS 226 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.69 1z33A1 LYS 226 HG2 0.10 -0.04 0.03 -0.04 1.46 1.50 1z33A1 LYS 226 HG3 0.07 0.12 0.03 -0.04 1.46 1.64 1z33A1 LYS 226 HD2 0.03 0.01 -0.02 -0.04 1.69 1.68 1z33A1 LYS 226 HD3 0.05 0.00 -0.01 -0.04 1.68 1.68 1z33A1 LYS 226 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.97 1z33A1 LYS 226 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 1z33A1 ILE 227 H -0.08 0.56 -0.15 -0.55 8.25 8.02 1z33A1 ILE 227 HA -0.05 0.00 0.28 -0.75 4.18 3.67 1z33A1 ILE 227 HB -0.08 0.11 0.10 -0.04 1.89 1.97 1z33A1 ILE 227 HG12 -0.03 -0.03 -0.17 -0.04 1.49 1.22 1z33A1 ILE 227 HG13 -0.04 0.15 0.02 -0.04 1.21 1.29 1z33A1 ILE 227 HG23 -0.05 -0.04 -0.13 -0.04 0.93 0.67 1z33A1 ILE 227 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1z33A1 ALA 228 H -0.15 0.57 -0.20 -0.55 8.40 8.07 1z33A1 ALA 228 HA -0.10 -0.04 0.30 -0.75 4.34 3.75 1z33A1 ALA 228 HB3 -0.18 0.01 0.01 -0.04 1.41 1.21 1z33A1 LEU 229 H -0.24 0.65 -0.18 -0.55 8.37 8.06 1z33A1 LEU 229 HA -0.31 -0.00 0.39 -0.75 4.35 3.67 1z33A1 LEU 229 HB2 -0.37 0.11 0.18 -0.04 1.64 1.52 1z33A1 LEU 229 HB3 -1.22 -0.04 -0.04 -0.04 1.64 0.30 1z33A1 LEU 229 HG -0.41 0.01 0.01 -0.04 1.64 1.20 1z33A1 LEU 229 HD13 -0.40 -0.01 -0.10 -0.04 0.93 0.38 1z33A1 LEU 229 HD23 -0.55 -0.02 -0.09 -0.04 0.89 0.19 1z33A1 GLU 230 H -0.09 0.77 0.00 -0.55 8.60 8.73 1z33A1 GLU 230 HA 0.08 0.02 0.39 -0.75 4.29 4.01 1z33A1 GLU 230 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 1z33A1 GLU 230 HB3 0.02 -0.05 0.00 -0.04 1.99 1.93 1z33A1 GLU 230 HG2 0.04 0.18 0.07 -0.04 2.34 2.59 1z33A1 GLU 230 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.28 1z33A1 ALA 231 H -0.06 0.62 -0.21 -0.55 8.40 8.21 1z33A1 ALA 231 HA -0.03 0.01 0.33 -0.75 4.34 3.90 1z33A1 ALA 231 HB3 -0.05 -0.00 -0.15 -0.04 1.41 1.17 1z33A1 ALA 232 H -0.07 0.47 -0.34 -0.55 8.40 7.92 1z33A1 ALA 232 HA -0.02 -0.10 0.29 -0.75 4.34 3.76 1z33A1 ALA 232 HB3 -0.06 0.05 0.04 -0.04 1.41 1.40 1z33A1 ILE 233 H 0.02 0.38 -0.24 -0.55 8.25 7.86 1z33A1 ILE 233 HA 0.05 0.04 0.40 -0.75 4.18 3.92 1z33A1 ILE 233 HB 0.07 0.13 0.17 -0.04 1.89 2.23 1z33A1 ILE 233 HG12 0.19 0.11 0.02 -0.04 1.49 1.76 1z33A1 ILE 233 HG13 0.25 -0.10 -0.03 -0.04 1.21 1.29 1z33A1 ILE 233 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.81 1z33A1 ILE 233 HD13 0.16 0.03 0.01 -0.04 0.88 1.03 1z33A1 LYS 234 H 0.01 0.42 -0.13 -0.55 8.42 8.16 1z33A1 LYS 234 HA 0.01 -0.04 0.34 -0.75 4.32 3.88 1z33A1 LYS 234 HB2 -0.01 0.12 0.13 -0.04 1.87 2.06 1z33A1 LYS 234 HB3 -0.01 -0.12 0.02 -0.04 1.79 1.63 1z33A1 LYS 234 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 1z33A1 LYS 234 HG3 0.01 0.16 0.00 -0.04 1.46 1.59 1z33A1 LYS 234 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1z33A1 LYS 234 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.55 1z33A1 LYS 234 HE2 -0.01 -0.07 -0.16 -0.04 2.99 2.71 1z33A1 LYS 234 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1z33A1 LEU 235 H 0.00 0.34 -0.59 -0.55 8.37 7.57 1z33A1 LEU 235 HA -0.00 0.06 0.40 -0.75 4.35 4.05 1z33A1 LEU 235 HB2 0.00 0.15 0.04 -0.04 1.64 1.79 1z33A1 LEU 235 HB3 0.01 -0.09 -0.03 -0.04 1.64 1.48 1z33A1 LEU 235 HG -0.02 0.18 -0.15 -0.04 1.64 1.60 1z33A1 LEU 235 HD13 -0.02 -0.05 -0.21 -0.04 0.93 0.61 1z33A1 LEU 235 HD23 -0.03 -0.00 -0.25 -0.04 0.89 0.57