============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 11 0.900 21.364 -1.071 10.192 -99.200 -91.000 TYR 17 0.840 21.773 9.521 16.345 -99.200 -91.000 TRP 69 1.040 15.137 7.777 18.562 -99.200 -91.000 TRP6 69 1.020 14.607 6.651 20.573 -99.200 -91.000 PHE 76 1.000 12.427 13.079 10.832 -99.200 -91.000 PHE 79 1.000 14.527 8.644 3.013 -99.200 -91.000 PHE 83 1.000 2.789 7.599 -7.748 -99.200 -91.000 HIS 94 0.900 3.766 15.755 -21.541 -99.200 -91.000 PHE 96 1.000 -2.161 12.028 -22.281 -99.200 -91.000 TYR 154 0.840 -2.647 13.623 -6.946 -99.200 -91.000 PHE 156 1.000 1.794 7.533 0.435 -99.200 -91.000 HIS 165 0.900 29.198 13.173 13.101 -99.200 -91.000 HIS 183 0.900 11.039 -19.013 2.519 -99.200 -91.000 TYR 187 0.840 6.588 -18.539 2.320 -99.200 -91.000 HIS 196 0.900 14.617 -22.640 9.881 -99.200 -91.000 TYR 200 0.840 14.947 -14.133 15.341 -99.200 -91.000 TYR 207 0.840 20.863 -8.968 21.192 -99.200 -91.000 TRP 220 1.040 11.068 -11.520 15.659 -99.200 -91.000 TRP6 220 1.020 9.696 -12.804 14.221 -99.200 -91.000 TYR 227 0.840 5.624 -3.065 18.873 -99.200 -91.000 TYR 228 0.840 3.105 -6.413 13.211 -99.200 -91.000 TYR 232 0.840 1.153 -0.378 14.033 -99.200 -91.000 TYR 233 0.840 0.796 4.262 13.287 -99.200 -91.000 HIS 235 0.900 -3.697 6.974 11.501 -99.200 -91.000 PHE 245 1.000 -1.110 8.570 -3.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zchA1 MET 1 HA -0.01 -0.14 0.22 -0.75 4.52 3.84 1zchA1 MET 1 HB2 -0.01 -0.00 0.02 -0.04 2.15 2.12 1zchA1 MET 1 HB3 -0.01 0.02 0.04 -0.04 2.03 2.04 1zchA1 MET 1 HG2 -0.01 0.09 -0.25 -0.04 2.63 2.43 1zchA1 MET 1 HG3 -0.01 -0.09 -0.07 -0.04 2.56 2.35 1zchA1 MET 1 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.99 1zchA1 ASN 2 H -0.01 0.02 0.09 -0.55 8.53 8.09 1zchA1 ASN 2 HA -0.00 0.21 0.53 -0.75 4.76 4.74 1zchA1 ASN 2 HB2 -0.00 -0.06 0.19 -0.04 2.88 2.97 1zchA1 ASN 2 HB3 -0.00 0.10 0.13 -0.04 2.79 2.97 1zchA1 ASN 2 HD21 -0.01 0.04 0.03 -0.04 7.03 7.05 1zchA1 ASN 2 HD22 -0.01 0.09 0.05 -0.04 7.74 7.83 1zchA1 GLU 3 H -0.00 0.17 0.17 -0.55 8.60 8.39 1zchA1 GLU 3 HA -0.00 0.16 0.38 -0.75 4.29 4.08 1zchA1 GLU 3 HB2 0.00 -0.04 0.11 -0.04 2.09 2.12 1zchA1 GLU 3 HB3 0.00 0.10 0.04 -0.04 1.99 2.09 1zchA1 GLU 3 HG2 -0.00 -0.06 0.13 -0.04 2.34 2.37 1zchA1 GLU 3 HG3 0.00 0.04 0.06 -0.04 2.34 2.40 1zchA1 VAL 4 H -0.00 0.04 -0.14 -0.55 8.24 7.58 1zchA1 VAL 4 HA -0.00 0.17 0.44 -0.75 4.13 3.99 1zchA1 VAL 4 HB -0.01 -0.08 0.07 -0.04 2.12 2.06 1zchA1 VAL 4 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 1zchA1 VAL 4 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 1zchA1 ILE 5 H -0.01 0.03 -0.18 -0.55 8.25 7.54 1zchA1 ILE 5 HA -0.01 0.06 0.35 -0.75 4.18 3.83 1zchA1 ILE 5 HB -0.01 0.06 0.02 -0.04 1.89 1.92 1zchA1 ILE 5 HG12 -0.01 -0.12 0.05 -0.04 1.49 1.37 1zchA1 ILE 5 HG13 -0.01 0.02 0.04 -0.04 1.21 1.21 1zchA1 ILE 5 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.82 1zchA1 ILE 5 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.82 1zchA1 LYS 6 H -0.00 0.49 -0.31 -0.55 8.42 8.04 1zchA1 LYS 6 HA -0.00 0.02 0.32 -0.75 4.32 3.90 1zchA1 LYS 6 HB2 -0.00 0.02 0.06 -0.04 1.87 1.91 1zchA1 LYS 6 HB3 -0.00 -0.00 -0.08 -0.04 1.79 1.67 1zchA1 LYS 6 HG2 -0.00 -0.05 -0.06 -0.04 1.46 1.30 1zchA1 LYS 6 HG3 -0.00 0.17 -0.22 -0.04 1.46 1.36 1zchA1 LYS 6 HD2 -0.00 -0.08 -0.13 -0.04 1.69 1.43 1zchA1 LYS 6 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 1zchA1 LYS 6 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.85 1zchA1 LYS 6 HE3 -0.00 0.46 0.02 -0.04 2.99 3.43 1zchA1 SER 7 H 0.00 0.44 -0.24 -0.55 8.46 8.11 1zchA1 SER 7 HA 0.01 0.07 0.39 -0.75 4.49 4.20 1zchA1 SER 7 HB2 0.01 0.04 0.14 -0.04 3.95 4.09 1zchA1 SER 7 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 1zchA1 LEU 8 H 0.00 0.54 -0.06 -0.55 8.37 8.31 1zchA1 LEU 8 HA 0.01 0.04 0.39 -0.75 4.35 4.03 1zchA1 LEU 8 HB2 -0.01 0.02 0.13 -0.04 1.64 1.73 1zchA1 LEU 8 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.52 1zchA1 LEU 8 HG -0.01 0.16 0.06 -0.04 1.64 1.81 1zchA1 LEU 8 HD13 -0.02 -0.04 -0.07 -0.04 0.93 0.75 1zchA1 LEU 8 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 1zchA1 THR 9 H 0.00 0.58 -0.18 -0.55 8.28 8.14 1zchA1 THR 9 HA 0.01 0.06 0.55 -0.75 4.39 4.25 1zchA1 THR 9 HB -0.01 -0.06 0.13 -0.04 4.32 4.33 1zchA1 THR 9 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 1zchA1 ASP 10 H 0.02 0.35 -0.57 -0.55 8.40 7.66 1zchA1 ASP 10 HA -0.00 0.09 0.77 -0.75 4.63 4.73 1zchA1 ASP 10 HB2 0.00 0.09 0.06 -0.04 2.71 2.82 1zchA1 ASP 10 HB3 0.01 0.07 0.06 -0.04 2.70 2.79 1zchA1 HIS 11 H 0.10 0.21 -0.33 -0.55 8.41 7.85 1zchA1 HIS 11 HA -0.02 0.05 0.37 -0.75 4.63 4.28 1zchA1 HIS 11 HB2 -0.02 0.03 0.10 -0.04 3.26 3.33 1zchA1 HIS 11 HB3 -0.03 0.03 0.09 -0.04 3.20 3.25 1zchA1 HIS 11 HD2 -0.03 -0.03 -0.21 -0.04 6.97 6.65 1zchA1 HIS 11 HE1 -0.02 -0.01 -0.18 -0.04 7.75 7.49 1zchA1 ARG 12 H -0.66 0.32 0.19 -0.55 8.46 7.75 1zchA1 ARG 12 HA -0.47 -0.02 0.48 -0.75 4.34 3.58 1zchA1 ARG 12 HB2 -0.15 0.06 0.00 -0.04 1.90 1.77 1zchA1 ARG 12 HB3 -0.16 0.08 -0.31 -0.04 1.80 1.37 1zchA1 ARG 12 HG2 -0.16 0.01 -0.41 -0.04 1.67 1.07 1zchA1 ARG 12 HG3 -0.10 0.02 -0.18 -0.04 1.67 1.36 1zchA1 ARG 12 HD2 -0.17 -0.13 0.10 -0.04 3.22 2.98 1zchA1 ARG 12 HD3 -0.09 0.04 -0.02 -0.04 3.22 3.11 1zchA1 SER 13 H -0.21 0.07 0.15 -0.55 8.46 7.93 1zchA1 SER 13 HA -0.07 0.24 0.75 -0.75 4.49 4.65 1zchA1 SER 13 HB2 -0.09 -0.05 0.14 -0.04 3.95 3.91 1zchA1 SER 13 HB3 -0.10 0.03 0.06 -0.04 3.93 3.89 1zchA1 ILE 14 H -0.06 0.62 0.31 -0.55 8.25 8.58 1zchA1 ILE 14 HA -0.22 0.16 0.85 -0.75 4.18 4.21 1zchA1 ILE 14 HB -0.15 -0.07 0.03 -0.04 1.89 1.66 1zchA1 ILE 14 HG12 -0.09 0.09 0.02 -0.04 1.49 1.47 1zchA1 ILE 14 HG13 -0.10 -0.03 0.05 -0.04 1.21 1.10 1zchA1 ILE 14 HG23 -0.62 -0.01 -0.08 -0.04 0.93 0.18 1zchA1 ILE 14 HD13 -0.14 0.09 -0.10 -0.04 0.88 0.70 1zchA1 ARG 15 H -0.30 0.17 0.11 -0.55 8.46 7.89 1zchA1 ARG 15 HA -0.20 0.21 0.78 -0.75 4.34 4.38 1zchA1 ARG 15 HB2 -0.48 0.03 -0.01 -0.04 1.90 1.40 1zchA1 ARG 15 HB3 -1.09 -0.06 0.13 -0.04 1.80 0.74 1zchA1 ARG 15 HG2 -1.18 0.06 -0.16 -0.04 1.67 0.35 1zchA1 ARG 15 HG3 -0.54 0.01 -0.45 -0.04 1.67 0.65 1zchA1 ARG 15 HD2 -0.73 0.02 -0.06 -0.04 3.22 2.41 1zchA1 ARG 15 HD3 -2.54 -0.04 -0.03 -0.04 3.22 0.57 1zchA1 SER 16 H -0.40 0.18 0.01 -0.55 8.46 7.70 1zchA1 SER 16 HA 0.07 0.18 0.79 -0.75 4.49 4.79 1zchA1 SER 16 HB2 -0.03 0.05 -0.05 -0.04 3.95 3.88 1zchA1 SER 16 HB3 -0.11 -0.05 0.17 -0.04 3.93 3.90 1zchA1 TYR 17 H 0.23 0.24 0.03 -0.55 8.29 8.23 1zchA1 TYR 17 HA 0.07 0.12 1.00 -0.75 4.56 5.00 1zchA1 TYR 17 HB2 0.11 -0.00 -0.20 -0.04 3.06 2.92 1zchA1 TYR 17 HB3 0.09 0.16 -0.05 -0.04 2.98 3.14 1zchA1 TYR 17 HD2 0.12 -0.01 -0.52 -0.04 7.15 6.69 1zchA1 TYR 17 HE2 0.07 0.06 -0.31 -0.04 6.85 6.63 1zchA1 THR 18 H 0.22 0.58 0.16 -0.55 8.28 8.69 1zchA1 THR 18 HA 0.10 0.11 0.61 -0.75 4.39 4.46 1zchA1 THR 18 HB 0.07 -0.10 0.17 -0.04 4.32 4.42 1zchA1 THR 18 HG23 0.07 0.04 -0.16 -0.04 1.22 1.13 1zchA1 ASP 19 H 0.07 0.09 0.14 -0.55 8.40 8.15 1zchA1 ASP 19 HA 0.08 0.34 0.69 -0.75 4.63 4.98 1zchA1 ASP 19 HB2 0.05 0.02 0.15 -0.04 2.71 2.88 1zchA1 ASP 19 HB3 0.05 0.02 0.06 -0.04 2.70 2.79 1zchA1 GLU 20 H 0.09 -0.04 -0.24 -0.55 8.60 7.86 1zchA1 GLU 20 HA 0.03 0.05 0.42 -0.75 4.29 4.04 1zchA1 GLU 20 HB2 -0.04 0.00 0.11 -0.04 2.09 2.12 1zchA1 GLU 20 HB3 0.03 0.00 0.04 -0.04 1.99 2.03 1zchA1 GLU 20 HG2 -0.16 0.16 0.01 -0.04 2.34 2.31 1zchA1 GLU 20 HG3 -0.12 -0.05 0.06 -0.04 2.34 2.19 1zchA1 PRO 21 HA 0.09 0.13 0.51 -0.51 4.44 4.67 1zchA1 PRO 21 HB2 0.05 -0.01 -0.05 -0.04 2.28 2.24 1zchA1 PRO 21 HB3 0.04 0.07 0.12 -0.04 2.02 2.21 1zchA1 PRO 21 HG2 0.05 -0.04 0.01 -0.04 2.03 2.01 1zchA1 PRO 21 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1zchA1 PRO 21 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 1zchA1 PRO 21 HD3 0.03 0.20 0.24 -0.04 3.65 4.08 1zchA1 VAL 22 H 0.06 0.20 0.11 -0.55 8.24 8.06 1zchA1 VAL 22 HA 0.13 0.14 0.76 -0.75 4.13 4.41 1zchA1 VAL 22 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 1zchA1 VAL 22 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.74 1zchA1 VAL 22 HG23 -0.09 0.04 -0.15 -0.04 0.95 0.70 1zchA1 ALA 23 H 0.10 0.20 0.07 -0.55 8.40 8.23 1zchA1 ALA 23 HA 0.04 0.08 0.39 -0.75 4.34 4.09 1zchA1 ALA 23 HB3 0.05 0.01 0.10 -0.04 1.41 1.52 1zchA1 GLN 24 H 0.02 0.19 0.20 -0.55 8.47 8.33 1zchA1 GLN 24 HA 0.01 0.14 0.40 -0.75 4.36 4.15 1zchA1 GLN 24 HB2 0.01 0.08 0.15 -0.04 2.15 2.34 1zchA1 GLN 24 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 1zchA1 GLN 24 HG2 0.00 0.04 -0.01 -0.04 2.40 2.39 1zchA1 GLN 24 HG3 0.00 -0.02 -0.22 -0.04 2.39 2.12 1zchA1 GLN 24 HE21 -0.01 0.05 -0.03 -0.04 6.97 6.94 1zchA1 GLN 24 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 1zchA1 GLU 25 H 0.02 0.08 -0.19 -0.55 8.60 7.97 1zchA1 GLU 25 HA 0.01 0.09 0.36 -0.75 4.29 4.00 1zchA1 GLU 25 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 1zchA1 GLU 25 HB3 0.02 0.02 -0.02 -0.04 1.99 1.97 1zchA1 GLU 25 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 1zchA1 GLU 25 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1zchA1 GLN 26 H 0.02 0.16 -0.37 -0.55 8.47 7.74 1zchA1 GLN 26 HA 0.01 0.09 0.45 -0.75 4.36 4.16 1zchA1 GLN 26 HB2 0.02 0.12 0.04 -0.04 2.15 2.29 1zchA1 GLN 26 HB3 0.01 0.06 -0.02 -0.04 2.02 2.02 1zchA1 GLN 26 HG2 0.03 0.04 -0.00 -0.04 2.40 2.43 1zchA1 GLN 26 HG3 0.04 -0.14 0.02 -0.04 2.39 2.26 1zchA1 GLN 26 HE21 0.09 0.14 0.03 -0.04 6.97 7.19 1zchA1 GLN 26 HE22 0.05 -0.01 0.03 -0.04 7.69 7.71 1zchA1 LEU 27 H 0.01 0.42 -0.17 -0.55 8.37 8.08 1zchA1 LEU 27 HA -0.00 0.04 0.36 -0.75 4.35 4.00 1zchA1 LEU 27 HB2 -0.00 0.10 0.12 -0.04 1.64 1.82 1zchA1 LEU 27 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 1zchA1 LEU 27 HG 0.00 0.09 -0.14 -0.04 1.64 1.56 1zchA1 LEU 27 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 1zchA1 LEU 27 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.73 1zchA1 ASP 28 H 0.00 0.53 -0.24 -0.55 8.40 8.14 1zchA1 ASP 28 HA -0.01 0.02 0.37 -0.75 4.63 4.26 1zchA1 ASP 28 HB2 0.00 0.14 0.13 -0.04 2.71 2.94 1zchA1 ASP 28 HB3 -0.00 -0.03 -0.01 -0.04 2.70 2.61 1zchA1 GLN 29 H 0.00 0.42 -0.23 -0.55 8.47 8.12 1zchA1 GLN 29 HA 0.00 0.01 0.42 -0.75 4.36 4.04 1zchA1 GLN 29 HB2 0.01 0.14 0.15 -0.04 2.15 2.40 1zchA1 GLN 29 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1zchA1 GLN 29 HG2 0.01 -0.05 0.02 -0.04 2.40 2.33 1zchA1 GLN 29 HG3 0.01 0.20 0.10 -0.04 2.39 2.65 1zchA1 GLN 29 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 1zchA1 GLN 29 HE22 0.01 0.03 -0.24 -0.04 7.69 7.46 1zchA1 ILE 30 H 0.01 0.54 -0.18 -0.55 8.25 8.07 1zchA1 ILE 30 HA 0.02 0.02 0.38 -0.75 4.18 3.84 1zchA1 ILE 30 HB 0.01 0.09 0.13 -0.04 1.89 2.08 1zchA1 ILE 30 HG12 0.01 -0.06 -0.14 -0.04 1.49 1.27 1zchA1 ILE 30 HG13 0.01 0.16 -0.02 -0.04 1.21 1.32 1zchA1 ILE 30 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 1zchA1 ILE 30 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 1zchA1 ILE 31 H -0.00 0.60 -0.17 -0.55 8.25 8.13 1zchA1 ILE 31 HA 0.00 0.01 0.40 -0.75 4.18 3.83 1zchA1 ILE 31 HB -0.01 0.10 0.13 -0.04 1.89 2.07 1zchA1 ILE 31 HG12 -0.02 0.26 0.06 -0.04 1.49 1.75 1zchA1 ILE 31 HG13 -0.04 -0.06 -0.04 -0.04 1.21 1.04 1zchA1 ILE 31 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.76 1zchA1 ILE 31 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 1zchA1 GLU 32 H 0.00 0.59 -0.17 -0.55 8.60 8.48 1zchA1 GLU 32 HA -0.00 -0.00 0.38 -0.75 4.29 3.91 1zchA1 GLU 32 HB2 0.00 0.00 0.15 -0.04 2.09 2.20 1zchA1 GLU 32 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.94 1zchA1 GLU 32 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 1zchA1 GLU 32 HG3 -0.00 0.31 0.08 -0.04 2.34 2.69 1zchA1 ALA 33 H 0.01 0.52 -0.28 -0.55 8.40 8.10 1zchA1 ALA 33 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 1zchA1 ALA 33 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1zchA1 VAL 34 H 0.02 0.46 -0.20 -0.55 8.24 7.97 1zchA1 VAL 34 HA 0.04 -0.01 0.34 -0.75 4.13 3.75 1zchA1 VAL 34 HB 0.04 0.11 0.17 -0.04 2.12 2.40 1zchA1 VAL 34 HG13 0.09 -0.03 -0.18 -0.04 0.97 0.80 1zchA1 VAL 34 HG23 0.13 0.07 -0.00 -0.04 0.95 1.11 1zchA1 GLN 35 H 0.01 0.63 -0.06 -0.55 8.47 8.50 1zchA1 GLN 35 HA -0.00 0.00 0.38 -0.75 4.36 3.99 1zchA1 GLN 35 HB2 -0.00 0.06 0.12 -0.04 2.15 2.29 1zchA1 GLN 35 HB3 -0.01 -0.05 0.00 -0.04 2.02 1.92 1zchA1 GLN 35 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 1zchA1 GLN 35 HG3 -0.01 0.10 0.04 -0.04 2.39 2.47 1zchA1 GLN 35 HE21 -0.02 -0.04 -0.00 -0.04 6.97 6.87 1zchA1 GLN 35 HE22 -0.02 0.03 0.02 -0.04 7.69 7.67 1zchA1 SER 36 H 0.00 0.42 -0.39 -0.55 8.46 7.94 1zchA1 SER 36 HA -0.00 -0.01 0.44 -0.75 4.49 4.16 1zchA1 SER 36 HB2 -0.00 0.09 0.09 -0.04 3.95 4.09 1zchA1 SER 36 HB3 -0.00 -0.13 0.07 -0.04 3.93 3.83 1zchA1 ALA 37 H 0.00 0.36 -0.40 -0.55 8.40 7.81 1zchA1 ALA 37 HA -0.01 -0.03 0.47 -0.75 4.34 4.02 1zchA1 ALA 37 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1zchA1 PRO 38 HA -0.01 0.10 0.51 -0.51 4.44 4.53 1zchA1 PRO 38 HB2 -0.01 -0.06 0.01 -0.04 2.28 2.18 1zchA1 PRO 38 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1zchA1 PRO 38 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 1zchA1 PRO 38 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 1zchA1 PRO 38 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1zchA1 PRO 38 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 1zchA1 SER 39 H -0.01 0.25 0.22 -0.55 8.46 8.37 1zchA1 SER 39 HA -0.01 0.13 0.57 -0.75 4.49 4.42 1zchA1 SER 39 HB2 -0.03 -0.13 0.11 -0.04 3.95 3.86 1zchA1 SER 39 HB3 -0.02 0.33 -0.15 -0.04 3.93 4.04 1zchA1 SER 40 H -0.00 0.18 0.13 -0.55 8.46 8.23 1zchA1 SER 40 HA 0.01 0.05 0.46 -0.75 4.49 4.26 1zchA1 SER 40 HB2 0.03 0.06 0.16 -0.04 3.95 4.15 1zchA1 SER 40 HB3 0.03 -0.01 0.14 -0.04 3.93 4.05 1zchA1 ILE 41 H 0.01 0.16 0.24 -0.55 8.25 8.11 1zchA1 ILE 41 HA 0.00 0.06 0.35 -0.75 4.18 3.83 1zchA1 ILE 41 HB 0.00 0.05 0.17 -0.04 1.89 2.08 1zchA1 ILE 41 HG12 0.01 0.01 -0.37 -0.04 1.49 1.11 1zchA1 ILE 41 HG13 -0.01 0.05 -0.03 -0.04 1.21 1.18 1zchA1 ILE 41 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.86 1zchA1 ILE 41 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 1zchA1 ASN 42 H -0.01 0.43 -0.36 -0.55 8.53 8.05 1zchA1 ASN 42 HA -0.02 0.02 0.24 -0.75 4.76 4.24 1zchA1 ASN 42 HB2 -0.01 -0.06 -0.07 -0.04 2.88 2.70 1zchA1 ASN 42 HB3 -0.02 0.17 0.10 -0.04 2.79 3.00 1zchA1 ASN 42 HD21 -0.01 0.01 0.03 -0.04 7.03 7.01 1zchA1 ASN 42 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.71 1zchA1 GLY 43 H -0.03 0.62 -0.43 -0.55 8.43 8.05 1zchA1 GLY 43 HA2 -0.05 0.12 0.37 -0.51 4.01 3.94 1zchA1 GLY 43 HA3 -0.07 -0.03 0.21 -0.51 4.01 3.61 1zchA1 GLN 44 H -0.05 -0.02 -0.35 -0.55 8.47 7.51 1zchA1 GLN 44 HA -0.05 0.03 0.24 -0.75 4.36 3.83 1zchA1 GLN 44 HB2 -0.05 0.11 -0.16 -0.04 2.15 2.02 1zchA1 GLN 44 HB3 -0.04 0.02 0.15 -0.04 2.02 2.11 1zchA1 GLN 44 HG2 -0.03 0.11 -0.03 -0.04 2.40 2.42 1zchA1 GLN 44 HG3 -0.03 -0.09 -0.30 -0.04 2.39 1.92 1zchA1 GLN 44 HE21 -0.02 -0.08 -0.01 -0.04 6.97 6.82 1zchA1 GLN 44 HE22 -0.03 0.38 -0.00 -0.04 7.69 8.00 1zchA1 GLN 45 H -0.12 -0.04 -0.18 -0.55 8.47 7.59 1zchA1 GLN 45 HA -0.26 0.32 0.53 -0.75 4.36 4.19 1zchA1 GLN 45 HB2 -0.18 -0.07 0.05 -0.04 2.15 1.91 1zchA1 GLN 45 HB3 -0.39 -0.10 0.21 -0.04 2.02 1.69 1zchA1 GLN 45 HG2 -1.28 -0.08 -0.02 -0.04 2.40 0.98 1zchA1 GLN 45 HG3 -0.71 0.17 0.00 -0.04 2.39 1.82 1zchA1 GLN 45 HE21 -0.06 0.18 0.02 -0.04 6.97 7.07 1zchA1 GLN 45 HE22 -0.11 -0.02 -0.02 -0.04 7.69 7.51 1zchA1 VAL 46 H -0.07 0.53 -0.44 -0.55 8.24 7.71 1zchA1 VAL 46 HA -0.06 0.31 0.97 -0.75 4.13 4.59 1zchA1 VAL 46 HB 0.00 -0.06 -0.34 -0.04 2.12 1.68 1zchA1 VAL 46 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 1zchA1 VAL 46 HG23 0.11 0.00 -0.14 -0.04 0.95 0.88 1zchA1 THR 47 H -0.05 0.60 0.30 -0.55 8.28 8.58 1zchA1 THR 47 HA -0.06 0.18 0.89 -0.75 4.39 4.64 1zchA1 THR 47 HB -0.04 -0.02 -0.01 -0.04 4.32 4.21 1zchA1 THR 47 HG23 -0.05 -0.00 -0.19 -0.04 1.22 0.95 1zchA1 VAL 48 H -0.13 0.22 0.12 -0.55 8.24 7.91 1zchA1 VAL 48 HA -0.39 0.38 1.06 -0.75 4.13 4.43 1zchA1 VAL 48 HB -0.22 -0.02 0.08 -0.04 2.12 1.91 1zchA1 VAL 48 HG13 -0.54 -0.01 -0.28 -0.04 0.97 0.09 1zchA1 VAL 48 HG23 -0.47 0.00 -0.21 -0.04 0.95 0.23 1zchA1 ILE 49 H -0.18 0.57 0.28 -0.55 8.25 8.38 1zchA1 ILE 49 HA -0.06 0.15 0.84 -0.75 4.18 4.36 1zchA1 ILE 49 HB 0.01 -0.09 0.14 -0.04 1.89 1.90 1zchA1 ILE 49 HG12 -0.04 0.02 -0.11 -0.04 1.49 1.32 1zchA1 ILE 49 HG13 0.01 0.02 -0.07 -0.04 1.21 1.13 1zchA1 ILE 49 HG23 0.01 0.02 -0.13 -0.04 0.93 0.80 1zchA1 ILE 49 HD13 -0.02 0.03 -0.13 -0.04 0.88 0.72 1zchA1 THR 50 H -0.04 0.20 0.14 -0.55 8.28 8.03 1zchA1 THR 50 HA -0.05 0.17 0.83 -0.75 4.39 4.58 1zchA1 THR 50 HB -0.03 -0.02 0.14 -0.04 4.32 4.37 1zchA1 THR 50 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.97 1zchA1 VAL 51 H 0.07 0.78 0.33 -0.55 8.24 8.87 1zchA1 VAL 51 HA 0.04 0.08 1.00 -0.75 4.13 4.50 1zchA1 VAL 51 HB 0.23 0.10 0.15 -0.04 2.12 2.56 1zchA1 VAL 51 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 1zchA1 VAL 51 HG23 0.11 0.01 -0.22 -0.04 0.95 0.81 1zchA1 GLN 52 H 0.02 0.01 0.20 -0.55 8.47 8.15 1zchA1 GLN 52 HA 0.03 0.44 0.96 -0.75 4.36 5.04 1zchA1 GLN 52 HB2 0.01 -0.08 0.03 -0.04 2.15 2.08 1zchA1 GLN 52 HB3 0.02 0.07 0.18 -0.04 2.02 2.24 1zchA1 GLN 52 HG2 0.02 0.16 -0.07 -0.04 2.40 2.47 1zchA1 GLN 52 HG3 0.02 -0.12 -0.38 -0.04 2.39 1.86 1zchA1 GLN 52 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 1zchA1 GLN 52 HE22 0.00 -0.00 -0.08 -0.04 7.69 7.57 1zchA1 ASP 53 H 0.01 -0.05 0.15 -0.55 8.40 7.97 1zchA1 ASP 53 HA 0.01 0.09 0.53 -0.75 4.63 4.51 1zchA1 ASP 53 HB2 0.00 0.09 0.17 -0.04 2.71 2.93 1zchA1 ASP 53 HB3 0.00 -0.04 0.18 -0.04 2.70 2.80 1zchA1 LYS 54 H 0.00 0.17 0.24 -0.55 8.42 8.28 1zchA1 LYS 54 HA -0.00 0.24 0.31 -0.75 4.32 4.11 1zchA1 LYS 54 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 1zchA1 LYS 54 HB3 -0.00 -0.11 0.14 -0.04 1.79 1.78 1zchA1 LYS 54 HG2 -0.00 -0.01 -0.00 -0.04 1.46 1.40 1zchA1 LYS 54 HG3 -0.01 -0.05 -0.15 -0.04 1.46 1.21 1zchA1 LYS 54 HD2 -0.00 0.05 0.05 -0.04 1.69 1.75 1zchA1 LYS 54 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1zchA1 LYS 54 HE2 0.00 -0.08 -0.02 -0.04 2.99 2.86 1zchA1 LYS 54 HE3 -0.01 -0.09 -0.03 -0.04 2.99 2.82 1zchA1 GLU 55 H -0.01 0.08 -0.08 -0.55 8.60 8.04 1zchA1 GLU 55 HA -0.02 0.12 0.40 -0.75 4.29 4.03 1zchA1 GLU 55 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 1zchA1 GLU 55 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.98 1zchA1 GLU 55 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 1zchA1 GLU 55 HG3 -0.01 0.05 0.03 -0.04 2.34 2.36 1zchA1 ARG 56 H -0.02 0.06 -0.21 -0.55 8.46 7.74 1zchA1 ARG 56 HA -0.03 0.08 0.41 -0.75 4.34 4.04 1zchA1 ARG 56 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 1zchA1 ARG 56 HB3 -0.01 0.02 0.07 -0.04 1.80 1.84 1zchA1 ARG 56 HG2 -0.02 0.01 -0.24 -0.04 1.67 1.37 1zchA1 ARG 56 HG3 -0.02 0.02 -0.02 -0.04 1.67 1.62 1zchA1 ARG 56 HD2 0.01 -0.08 0.00 -0.04 3.22 3.10 1zchA1 ARG 56 HD3 0.01 0.06 -0.07 -0.04 3.22 3.18 1zchA1 LYS 57 H -0.03 0.62 -0.23 -0.55 8.42 8.22 1zchA1 LYS 57 HA -0.14 -0.01 0.30 -0.75 4.32 3.71 1zchA1 LYS 57 HB2 -0.01 -0.02 -0.17 -0.04 1.87 1.63 1zchA1 LYS 57 HB3 -0.03 0.12 -0.05 -0.04 1.79 1.79 1zchA1 LYS 57 HG2 -0.05 0.06 -0.29 -0.04 1.46 1.15 1zchA1 LYS 57 HG3 -0.09 -0.18 -0.10 -0.04 1.46 1.06 1zchA1 LYS 57 HD2 0.08 0.11 -0.25 -0.04 1.69 1.59 1zchA1 LYS 57 HD3 0.08 -0.04 -0.22 -0.04 1.68 1.46 1zchA1 LYS 57 HE2 0.03 0.03 -0.18 -0.04 2.99 2.83 1zchA1 LYS 57 HE3 0.01 -0.17 -0.27 -0.04 2.99 2.52 1zchA1 LYS 58 H -0.05 0.47 -0.29 -0.55 8.42 7.99 1zchA1 LYS 58 HA -0.08 0.01 0.36 -0.75 4.32 3.86 1zchA1 LYS 58 HB2 -0.04 0.12 0.10 -0.04 1.87 2.01 1zchA1 LYS 58 HB3 -0.04 0.11 0.14 -0.04 1.79 1.96 1zchA1 LYS 58 HG2 -0.05 -0.04 -0.18 -0.04 1.46 1.15 1zchA1 LYS 58 HG3 -0.05 -0.03 0.00 -0.04 1.46 1.34 1zchA1 LYS 58 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 1zchA1 LYS 58 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.56 1zchA1 LYS 58 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1zchA1 LYS 58 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 1zchA1 LYS 59 H -0.07 0.46 -0.22 -0.55 8.42 8.04 1zchA1 LYS 59 HA -0.06 0.00 0.38 -0.75 4.32 3.89 1zchA1 LYS 59 HB2 -0.06 0.00 0.13 -0.04 1.87 1.90 1zchA1 LYS 59 HB3 -0.05 0.00 0.00 -0.04 1.79 1.70 1zchA1 LYS 59 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.34 1zchA1 LYS 59 HG3 -0.04 0.32 0.10 -0.04 1.46 1.80 1zchA1 LYS 59 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1zchA1 LYS 59 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1zchA1 LYS 59 HE2 -0.02 -0.04 -0.13 -0.04 2.99 2.75 1zchA1 LYS 59 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1zchA1 ILE 60 H -0.14 0.50 -0.25 -0.55 8.25 7.81 1zchA1 ILE 60 HA -0.15 0.00 0.35 -0.75 4.18 3.63 1zchA1 ILE 60 HB -0.43 0.19 0.08 -0.04 1.89 1.69 1zchA1 ILE 60 HG12 -0.14 -0.06 -0.04 -0.04 1.49 1.22 1zchA1 ILE 60 HG13 -0.14 0.25 0.01 -0.04 1.21 1.28 1zchA1 ILE 60 HG23 -0.83 -0.02 -0.20 -0.04 0.93 -0.17 1zchA1 ILE 60 HD13 -0.17 -0.02 -0.13 -0.04 0.88 0.52 1zchA1 SER 61 H -0.19 0.59 -0.27 -0.55 8.46 8.04 1zchA1 SER 61 HA -0.17 -0.02 0.33 -0.75 4.49 3.87 1zchA1 SER 61 HB2 -0.16 0.06 -0.01 -0.04 3.95 3.81 1zchA1 SER 61 HB3 -0.12 0.23 0.10 -0.04 3.93 4.09 1zchA1 GLU 62 H -0.10 0.51 -0.27 -0.55 8.60 8.19 1zchA1 GLU 62 HA -0.07 -0.02 0.43 -0.75 4.29 3.88 1zchA1 GLU 62 HB2 -0.06 0.13 0.11 -0.04 2.09 2.23 1zchA1 GLU 62 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.89 1zchA1 GLU 62 HG2 -0.06 -0.07 -0.01 -0.04 2.34 2.15 1zchA1 GLU 62 HG3 -0.07 0.46 0.10 -0.04 2.34 2.79 1zchA1 LEU 63 H -0.07 0.53 -0.15 -0.55 8.37 8.13 1zchA1 LEU 63 HA -0.03 0.03 0.46 -0.75 4.35 4.05 1zchA1 LEU 63 HB2 -0.06 0.12 0.11 -0.04 1.64 1.77 1zchA1 LEU 63 HB3 -0.03 -0.06 0.07 -0.04 1.64 1.58 1zchA1 LEU 63 HG -0.05 0.19 0.03 -0.04 1.64 1.77 1zchA1 LEU 63 HD13 -0.03 -0.03 -0.16 -0.04 0.93 0.67 1zchA1 LEU 63 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.79 1zchA1 ALA 64 H -0.06 0.34 -0.52 -0.55 8.40 7.61 1zchA1 ALA 64 HA 0.04 0.21 0.51 -0.75 4.34 4.35 1zchA1 ALA 64 HB3 0.01 -0.04 -0.01 -0.04 1.41 1.33 1zchA1 GLY 65 H -0.01 0.34 -0.60 -0.55 8.43 7.61 1zchA1 GLY 65 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 1zchA1 GLY 65 HA3 0.02 0.08 0.58 -0.51 4.01 4.19 1zchA1 GLY 66 H -0.07 0.37 0.02 -0.55 8.43 8.20 1zchA1 GLY 66 HA2 -0.13 -0.05 0.07 -0.51 4.01 3.40 1zchA1 GLY 66 HA3 -0.10 0.02 0.35 -0.51 4.01 3.77 1zchA1 GLN 67 H -0.25 0.19 -0.07 -0.55 8.47 7.80 1zchA1 GLN 67 HA -0.77 0.26 0.79 -0.75 4.36 3.89 1zchA1 GLN 67 HB2 -0.40 -0.07 0.13 -0.04 2.15 1.77 1zchA1 GLN 67 HB3 -1.36 -0.04 0.03 -0.04 2.02 0.61 1zchA1 GLN 67 HG2 -0.14 0.10 -0.16 -0.04 2.40 2.15 1zchA1 GLN 67 HG3 -0.10 0.13 -0.30 -0.04 2.39 2.08 1zchA1 GLN 67 HE21 0.21 -0.23 0.04 -0.04 6.97 6.95 1zchA1 GLN 67 HE22 0.10 0.55 0.09 -0.04 7.69 8.39 1zchA1 PRO 68 HA -0.19 0.02 0.33 -0.51 4.44 4.09 1zchA1 PRO 68 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.28 1zchA1 PRO 68 HB3 -0.11 0.05 0.08 -0.04 2.02 2.00 1zchA1 PRO 68 HG2 -0.32 0.01 0.08 -0.04 2.03 1.76 1zchA1 PRO 68 HG3 -0.11 0.08 0.08 -0.04 2.03 2.04 1zchA1 PRO 68 HD2 -1.11 0.12 0.27 -0.04 3.68 2.92 1zchA1 PRO 68 HD3 -0.37 0.29 0.15 -0.04 3.65 3.68 1zchA1 TRP 69 H -0.84 0.15 -0.28 -0.55 7.97 6.44 1zchA1 TRP 69 HA 0.17 0.07 0.40 -0.75 4.62 4.50 1zchA1 TRP 69 HB2 0.32 0.03 -0.08 -0.04 3.23 3.45 1zchA1 TRP 69 HB3 0.21 0.27 0.05 -0.04 3.23 3.71 1zchA1 TRP 69 HD1 0.15 0.02 -0.16 -0.04 7.22 7.20 1zchA1 TRP 69 HE1 0.10 0.01 -0.04 -0.04 10.20 10.23 1zchA1 TRP 69 HE3 0.07 0.13 0.07 -0.04 7.59 7.81 1zchA1 TRP 69 HZ2 0.06 0.01 -0.00 -0.04 7.44 7.47 1zchA1 TRP 69 HZ3 0.04 0.01 0.02 -0.04 7.13 7.17 1zchA1 TRP 69 HH2 0.05 0.02 0.01 -0.04 7.19 7.23 1zchA1 ILE 70 H -0.24 0.43 -0.22 -0.55 8.25 7.66 1zchA1 ILE 70 HA 0.18 0.07 0.39 -0.75 4.18 4.06 1zchA1 ILE 70 HB -0.14 0.06 0.10 -0.04 1.89 1.87 1zchA1 ILE 70 HG12 0.32 -0.01 -0.05 -0.04 1.49 1.71 1zchA1 ILE 70 HG13 0.01 -0.04 0.01 -0.04 1.21 1.14 1zchA1 ILE 70 HG23 -0.17 -0.00 -0.20 -0.04 0.93 0.52 1zchA1 ILE 70 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.76 1zchA1 ASP 71 H -0.08 0.10 -0.19 -0.55 8.40 7.68 1zchA1 ASP 71 HA -0.03 0.04 0.27 -0.75 4.63 4.15 1zchA1 ASP 71 HB2 -0.07 0.00 0.01 -0.04 2.71 2.60 1zchA1 ASP 71 HB3 -0.04 0.00 0.06 -0.04 2.70 2.67 1zchA1 GLN 72 H 0.06 0.38 -0.19 -0.55 8.47 8.18 1zchA1 GLN 72 HA 0.07 -0.00 0.36 -0.75 4.36 4.03 1zchA1 GLN 72 HB2 0.13 -0.00 0.04 -0.04 2.15 2.28 1zchA1 GLN 72 HB3 0.25 -0.04 0.06 -0.04 2.02 2.24 1zchA1 GLN 72 HG2 0.21 0.07 -0.27 -0.04 2.40 2.37 1zchA1 GLN 72 HG3 0.12 -0.05 -0.03 -0.04 2.39 2.39 1zchA1 GLN 72 HE21 0.12 -0.07 0.02 -0.04 6.97 6.99 1zchA1 GLN 72 HE22 0.11 -0.01 -0.00 -0.04 7.69 7.74 1zchA1 ALA 73 H 0.05 0.45 -0.21 -0.55 8.40 8.14 1zchA1 ALA 73 HA -0.08 0.07 0.43 -0.75 4.34 4.00 1zchA1 ALA 73 HB3 -0.47 0.02 -0.03 -0.04 1.41 0.89 1zchA1 PRO 74 HA 0.02 0.13 0.51 -0.51 4.44 4.58 1zchA1 PRO 74 HB2 0.03 -0.15 0.10 -0.04 2.28 2.22 1zchA1 PRO 74 HB3 0.04 0.07 0.07 -0.04 2.02 2.17 1zchA1 PRO 74 HG2 -0.02 0.02 0.14 -0.04 2.03 2.13 1zchA1 PRO 74 HG3 0.06 0.16 0.13 -0.04 2.03 2.34 1zchA1 PRO 74 HD2 -0.10 0.04 0.37 -0.04 3.68 3.95 1zchA1 PRO 74 HD3 0.04 0.26 0.23 -0.04 3.65 4.13 1zchA1 VAL 75 H -0.05 0.36 -0.04 -0.55 8.24 7.96 1zchA1 VAL 75 HA 0.03 0.27 1.11 -0.75 4.13 4.79 1zchA1 VAL 75 HB -0.04 0.07 0.08 -0.04 2.12 2.20 1zchA1 VAL 75 HG13 -0.02 -0.03 -0.22 -0.04 0.97 0.66 1zchA1 VAL 75 HG23 -0.00 -0.03 -0.20 -0.04 0.95 0.67 1zchA1 PHE 76 H 0.13 0.55 0.28 -0.55 8.34 8.75 1zchA1 PHE 76 HA 0.01 0.19 0.95 -0.75 4.62 5.02 1zchA1 PHE 76 HB2 0.00 0.13 -0.05 -0.04 3.15 3.18 1zchA1 PHE 76 HB3 -0.00 -0.04 0.14 -0.04 3.06 3.11 1zchA1 PHE 76 HD2 0.03 0.01 -0.17 -0.04 7.28 7.10 1zchA1 PHE 76 HE2 0.07 -0.04 -0.15 -0.04 7.38 7.22 1zchA1 PHE 76 HZ 0.08 -0.06 -0.04 -0.04 7.32 7.25 1zchA1 LEU 77 H -0.45 0.64 0.28 -0.55 8.37 8.30 1zchA1 LEU 77 HA -0.19 0.30 1.03 -0.75 4.35 4.75 1zchA1 LEU 77 HB2 -0.07 -0.02 0.09 -0.04 1.64 1.60 1zchA1 LEU 77 HB3 -0.39 -0.01 -0.08 -0.04 1.64 1.12 1zchA1 LEU 77 HG -0.07 0.05 -0.14 -0.04 1.64 1.43 1zchA1 LEU 77 HD13 -0.00 -0.00 -0.13 -0.04 0.93 0.75 1zchA1 LEU 77 HD23 -0.10 -0.00 -0.16 -0.04 0.89 0.59 1zchA1 LEU 78 H -0.18 0.60 0.31 -0.55 8.37 8.55 1zchA1 LEU 78 HA -0.06 0.15 1.04 -0.75 4.35 4.73 1zchA1 LEU 78 HB2 0.28 0.01 -0.06 -0.04 1.64 1.83 1zchA1 LEU 78 HB3 0.04 -0.04 0.15 -0.04 1.64 1.75 1zchA1 LEU 78 HG 0.07 0.01 -0.44 -0.04 1.64 1.24 1zchA1 LEU 78 HD13 0.22 0.00 -0.16 -0.04 0.93 0.95 1zchA1 LEU 78 HD23 0.12 0.00 -0.14 -0.04 0.89 0.83 1zchA1 PHE 79 H 0.25 0.77 0.33 -0.55 8.34 9.14 1zchA1 PHE 79 HA -0.04 0.24 0.89 -0.75 4.62 4.95 1zchA1 PHE 79 HB2 -0.03 0.06 0.25 -0.04 3.15 3.38 1zchA1 PHE 79 HB3 -0.04 -0.01 0.03 -0.04 3.06 3.00 1zchA1 PHE 79 HD2 -0.07 0.07 -0.13 -0.04 7.28 7.10 1zchA1 PHE 79 HE2 -0.07 0.02 -0.24 -0.04 7.38 7.04 1zchA1 PHE 79 HZ -0.05 0.00 -0.15 -0.04 7.32 7.08 1zchA1 CYS 80 H -0.02 0.71 0.39 -0.55 8.50 9.03 1zchA1 CYS 80 HA -0.04 0.09 1.09 -0.75 4.58 4.97 1zchA1 CYS 80 HB2 -0.04 -0.06 -0.05 -0.04 2.97 2.78 1zchA1 CYS 80 HB3 -0.05 0.08 -0.17 -0.04 2.97 2.80 1zchA1 ALA 81 H -0.51 0.46 0.28 -0.55 8.40 8.07 1zchA1 ALA 81 HA -0.18 0.26 0.71 -0.75 4.34 4.38 1zchA1 ALA 81 HB3 -0.91 -0.03 0.05 -0.04 1.41 0.48 1zchA1 ASP 82 H -0.12 0.57 0.07 -0.55 8.40 8.37 1zchA1 ASP 82 HA 0.10 0.24 1.04 -0.75 4.63 5.26 1zchA1 ASP 82 HB2 -0.03 0.06 -0.35 -0.04 2.71 2.35 1zchA1 ASP 82 HB3 -0.08 0.05 -0.13 -0.04 2.70 2.50 1zchA1 PHE 83 H 0.39 0.94 0.27 -0.55 8.34 9.38 1zchA1 PHE 83 HA 0.04 0.14 0.86 -0.75 4.62 4.91 1zchA1 PHE 83 HB2 0.21 0.18 0.09 -0.04 3.15 3.60 1zchA1 PHE 83 HB3 -0.09 -0.08 0.17 -0.04 3.06 3.02 1zchA1 PHE 83 HD2 0.21 -0.01 -0.10 -0.04 7.28 7.34 1zchA1 PHE 83 HE2 0.10 0.00 0.00 -0.04 7.38 7.45 1zchA1 PHE 83 HZ 0.10 -0.05 0.03 -0.04 7.32 7.35 1zchA1 ASN 84 H 0.14 0.17 -0.03 -0.55 8.53 8.25 1zchA1 ASN 84 HA 0.17 0.16 0.58 -0.75 4.76 4.92 1zchA1 ASN 84 HB2 0.17 0.25 -0.01 -0.04 2.88 3.25 1zchA1 ASN 84 HB3 0.09 -0.04 0.04 -0.04 2.79 2.84 1zchA1 ASN 84 HD21 0.05 0.01 -0.06 -0.04 7.03 6.98 1zchA1 ASN 84 HD22 0.05 0.01 -0.09 -0.04 7.74 7.67 1zchA1 ARG 85 H 0.01 0.17 -0.11 -0.55 8.46 7.99 1zchA1 ARG 85 HA 0.01 0.10 0.43 -0.75 4.34 4.12 1zchA1 ARG 85 HB2 -0.04 0.07 0.02 -0.04 1.90 1.91 1zchA1 ARG 85 HB3 -0.02 0.06 -0.01 -0.04 1.80 1.78 1zchA1 ARG 85 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.64 1zchA1 ARG 85 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 1zchA1 ARG 85 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 1zchA1 ARG 85 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.16 1zchA1 ALA 86 H -0.02 0.05 -0.55 -0.55 8.40 7.33 1zchA1 ALA 86 HA -0.00 0.11 0.41 -0.75 4.34 4.09 1zchA1 ALA 86 HB3 0.05 0.06 0.05 -0.04 1.41 1.53 1zchA1 LYS 87 H -0.02 0.35 -0.29 -0.55 8.42 7.90 1zchA1 LYS 87 HA -0.10 -0.05 0.44 -0.75 4.32 3.85 1zchA1 LYS 87 HB2 -0.27 0.09 0.20 -0.04 1.87 1.84 1zchA1 LYS 87 HB3 0.03 0.18 0.22 -0.04 1.79 2.18 1zchA1 LYS 87 HG2 0.02 -0.07 -0.13 -0.04 1.46 1.24 1zchA1 LYS 87 HG3 -0.08 -0.05 0.07 -0.04 1.46 1.36 1zchA1 LYS 87 HD2 0.39 -0.01 -0.01 -0.04 1.69 2.02 1zchA1 LYS 87 HD3 0.31 0.06 0.01 -0.04 1.68 2.01 1zchA1 LYS 87 HE2 0.12 0.01 -0.02 -0.04 2.99 3.06 1zchA1 LYS 87 HE3 0.08 0.01 -0.09 -0.04 2.99 2.95 1zchA1 ILE 88 H 0.01 0.58 -0.17 -0.55 8.25 8.13 1zchA1 ILE 88 HA 0.01 -0.03 0.42 -0.75 4.18 3.83 1zchA1 ILE 88 HB 0.01 0.14 0.15 -0.04 1.89 2.15 1zchA1 ILE 88 HG12 0.02 -0.04 0.03 -0.04 1.49 1.46 1zchA1 ILE 88 HG13 0.03 0.14 0.07 -0.04 1.21 1.41 1zchA1 ILE 88 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.75 1zchA1 ILE 88 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.81 1zchA1 ALA 89 H 0.01 0.50 -0.22 -0.55 8.40 8.14 1zchA1 ALA 89 HA 0.02 0.02 0.38 -0.75 4.34 4.01 1zchA1 ALA 89 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1zchA1 LEU 90 H 0.03 0.62 -0.09 -0.55 8.37 8.38 1zchA1 LEU 90 HA 0.07 0.09 0.51 -0.75 4.35 4.27 1zchA1 LEU 90 HB2 0.03 0.06 0.13 -0.04 1.64 1.81 1zchA1 LEU 90 HB3 0.11 0.05 -0.25 -0.04 1.64 1.51 1zchA1 LEU 90 HG 0.05 0.01 -0.07 -0.04 1.64 1.59 1zchA1 LEU 90 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 1zchA1 LEU 90 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.78 1zchA1 GLU 91 H 0.03 0.53 0.15 -0.55 8.60 8.77 1zchA1 GLU 91 HA 0.08 0.13 0.60 -0.75 4.29 4.34 1zchA1 GLU 91 HB2 0.03 0.08 0.17 -0.04 2.09 2.32 1zchA1 GLU 91 HB3 0.04 -0.04 0.04 -0.04 1.99 1.99 1zchA1 GLU 91 HG2 0.04 0.11 0.15 -0.04 2.34 2.61 1zchA1 GLU 91 HG3 0.01 -0.06 0.19 -0.04 2.34 2.44 1zchA1 ASP 92 H 0.01 0.31 0.08 -0.55 8.40 8.26 1zchA1 ASP 92 HA 0.00 0.12 0.69 -0.75 4.63 4.68 1zchA1 ASP 92 HB2 -0.01 0.17 0.18 -0.04 2.71 3.01 1zchA1 ASP 92 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.68 1zchA1 LEU 93 H -0.06 0.41 -0.05 -0.55 8.37 8.12 1zchA1 LEU 93 HA -0.19 0.15 0.83 -0.75 4.35 4.39 1zchA1 LEU 93 HB2 -0.24 0.22 0.16 -0.04 1.64 1.74 1zchA1 LEU 93 HB3 -0.44 -0.06 0.11 -0.04 1.64 1.22 1zchA1 LEU 93 HG -0.06 0.09 -0.12 -0.04 1.64 1.51 1zchA1 LEU 93 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1zchA1 LEU 93 HD23 -0.08 -0.00 -0.13 -0.04 0.89 0.63 1zchA1 HIS 94 H -0.03 0.12 -0.24 -0.55 8.41 7.72 1zchA1 HIS 94 HA -0.03 0.15 0.80 -0.75 4.63 4.80 1zchA1 HIS 94 HB2 -0.21 0.06 0.10 -0.04 3.26 3.18 1zchA1 HIS 94 HB3 -0.36 -0.08 0.13 -0.04 3.20 2.85 1zchA1 HIS 94 HD2 -0.11 -0.04 0.06 -0.04 6.97 6.84 1zchA1 HIS 94 HE1 -0.07 -0.06 -0.04 -0.04 7.75 7.54 1zchA1 ASP 95 H 0.06 0.11 -0.16 -0.55 8.40 7.87 1zchA1 ASP 95 HA 0.10 0.18 0.43 -0.75 4.63 4.59 1zchA1 ASP 95 HB2 0.07 -0.01 -0.06 -0.04 2.71 2.67 1zchA1 ASP 95 HB3 0.15 0.07 -0.02 -0.04 2.70 2.86 1zchA1 PHE 96 H 0.27 0.64 -0.08 -0.55 8.34 8.61 1zchA1 PHE 96 HA 0.02 0.13 0.79 -0.75 4.62 4.80 1zchA1 PHE 96 HB2 0.05 0.07 -0.06 -0.04 3.15 3.16 1zchA1 PHE 96 HB3 0.01 -0.05 -0.17 -0.04 3.06 2.82 1zchA1 PHE 96 HD2 0.02 0.13 -0.24 -0.04 7.28 7.14 1zchA1 PHE 96 HE2 0.00 -0.02 0.01 -0.04 7.38 7.32 1zchA1 PHE 96 HZ -0.01 -0.05 0.01 -0.04 7.32 7.23 1zchA1 LYS 97 H -0.04 0.15 0.10 -0.55 8.42 8.07 1zchA1 LYS 97 HA 0.03 0.14 0.73 -0.75 4.32 4.47 1zchA1 LYS 97 HB2 -0.02 0.04 0.02 -0.04 1.87 1.87 1zchA1 LYS 97 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.74 1zchA1 LYS 97 HG2 -0.00 0.04 -0.30 -0.04 1.46 1.15 1zchA1 LYS 97 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 1zchA1 LYS 97 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1zchA1 LYS 97 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.52 1zchA1 LYS 97 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1zchA1 LYS 97 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1zchA1 MET 98 H -0.01 0.20 0.12 -0.55 8.47 8.23 1zchA1 MET 98 HA 0.02 0.06 0.63 -0.75 4.52 4.47 1zchA1 MET 98 HB2 -0.06 0.07 0.06 -0.04 2.15 2.18 1zchA1 MET 98 HB3 -0.16 0.06 0.17 -0.04 2.03 2.06 1zchA1 MET 98 HG2 -0.16 -0.16 -0.16 -0.04 2.63 2.10 1zchA1 MET 98 HG3 -0.03 -0.06 0.01 -0.04 2.56 2.45 1zchA1 MET 98 HE3 -0.89 0.03 0.01 -0.04 2.10 1.21 1zchA1 GLU 99 H 0.01 0.15 0.21 -0.55 8.60 8.42 1zchA1 GLU 99 HA -0.02 0.28 0.89 -0.75 4.29 4.68 1zchA1 GLU 99 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1zchA1 GLU 99 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.97 1zchA1 GLU 99 HG2 -0.01 0.09 -0.24 -0.04 2.34 2.14 1zchA1 GLU 99 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 1zchA1 ILE 100 H -0.02 0.09 0.09 -0.55 8.25 7.86 1zchA1 ILE 100 HA -0.02 0.08 0.39 -0.75 4.18 3.88 1zchA1 ILE 100 HB 0.04 0.03 0.13 -0.04 1.89 2.04 1zchA1 ILE 100 HG12 0.11 0.06 -0.02 -0.04 1.49 1.60 1zchA1 ILE 100 HG13 -0.07 -0.06 -0.04 -0.04 1.21 1.00 1zchA1 ILE 100 HG23 -0.04 0.02 -0.06 -0.04 0.93 0.80 1zchA1 ILE 100 HD13 0.03 0.01 0.02 -0.04 0.88 0.89 1zchA1 THR 101 H -0.14 0.10 -0.41 -0.55 8.28 7.27 1zchA1 THR 101 HA -0.15 0.05 0.46 -0.75 4.39 4.00 1zchA1 THR 101 HB -0.27 0.19 0.13 -0.04 4.32 4.33 1zchA1 THR 101 HG23 -0.51 -0.02 -0.03 -0.04 1.22 0.61 1zchA1 ASN 102 H -0.03 0.50 -0.57 -0.55 8.53 7.88 1zchA1 ASN 102 HA 0.01 0.10 0.81 -0.75 4.76 4.93 1zchA1 ASN 102 HB2 -0.01 0.14 0.12 -0.04 2.88 3.10 1zchA1 ASN 102 HB3 0.00 -0.06 0.15 -0.04 2.79 2.84 1zchA1 ASN 102 HD21 -0.00 0.05 0.02 -0.04 7.03 7.05 1zchA1 ASN 102 HD22 -0.01 -0.05 0.08 -0.04 7.74 7.73 1zchA1 GLY 103 H 0.01 0.33 -0.18 -0.55 8.43 8.05 1zchA1 GLY 103 HA2 0.01 0.04 0.78 -0.51 4.01 4.33 1zchA1 GLY 103 HA3 0.01 -0.02 0.35 -0.51 4.01 3.83 1zchA1 LEU 104 H 0.01 0.15 0.22 -0.55 8.37 8.20 1zchA1 LEU 104 HA 0.01 0.12 0.42 -0.75 4.35 4.15 1zchA1 LEU 104 HB2 0.00 0.03 0.13 -0.04 1.64 1.75 1zchA1 LEU 104 HB3 -0.00 0.01 0.09 -0.04 1.64 1.70 1zchA1 LEU 104 HG -0.00 -0.05 0.12 -0.04 1.64 1.67 1zchA1 LEU 104 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 1zchA1 LEU 104 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 1zchA1 GLU 105 H 0.01 0.11 -0.39 -0.55 8.60 7.79 1zchA1 GLU 105 HA 0.03 0.06 0.40 -0.75 4.29 4.02 1zchA1 GLU 105 HB2 0.02 0.03 0.09 -0.04 2.09 2.18 1zchA1 GLU 105 HB3 0.02 0.05 0.08 -0.04 1.99 2.10 1zchA1 GLU 105 HG2 0.04 0.04 -0.02 -0.04 2.34 2.35 1zchA1 GLU 105 HG3 0.06 0.01 -0.25 -0.04 2.34 2.11 1zchA1 SER 106 H -0.00 0.47 -0.14 -0.55 8.46 8.25 1zchA1 SER 106 HA -0.00 0.01 0.38 -0.75 4.49 4.12 1zchA1 SER 106 HB2 -0.77 -0.04 -0.08 -0.04 3.95 3.02 1zchA1 SER 106 HB3 -0.26 0.09 -0.20 -0.04 3.93 3.52 1zchA1 VAL 107 H 0.03 0.19 -0.26 -0.55 8.24 7.66 1zchA1 VAL 107 HA 0.06 0.06 0.38 -0.75 4.13 3.88 1zchA1 VAL 107 HB -0.02 0.12 0.16 -0.04 2.12 2.34 1zchA1 VAL 107 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.76 1zchA1 VAL 107 HG23 -0.19 0.01 -0.05 -0.04 0.95 0.68 1zchA1 LEU 108 H 0.05 0.50 -0.10 -0.55 8.37 8.28 1zchA1 LEU 108 HA 0.06 0.04 0.44 -0.75 4.35 4.13 1zchA1 LEU 108 HB2 0.05 0.09 0.16 -0.04 1.64 1.90 1zchA1 LEU 108 HB3 0.04 -0.03 0.02 -0.04 1.64 1.64 1zchA1 LEU 108 HG 0.02 0.11 0.01 -0.04 1.64 1.75 1zchA1 LEU 108 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1zchA1 LEU 108 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1zchA1 VAL 109 H 0.13 0.61 -0.09 -0.55 8.24 8.35 1zchA1 VAL 109 HA 0.10 -0.02 0.42 -0.75 4.13 3.88 1zchA1 VAL 109 HB 0.41 0.12 0.19 -0.04 2.12 2.80 1zchA1 VAL 109 HG13 0.16 -0.02 -0.09 -0.04 0.97 0.98 1zchA1 VAL 109 HG23 0.14 0.04 0.04 -0.04 0.95 1.14 1zchA1 GLY 110 H 0.32 0.63 -0.11 -0.55 8.43 8.72 1zchA1 GLY 110 HA2 0.07 0.08 0.49 -0.51 4.01 4.13 1zchA1 GLY 110 HA3 0.19 0.06 0.35 -0.51 4.01 4.10 1zchA1 ALA 111 H 0.12 0.62 -0.09 -0.55 8.40 8.51 1zchA1 ALA 111 HA 0.06 0.03 0.44 -0.75 4.34 4.11 1zchA1 ALA 111 HB3 0.09 0.01 0.10 -0.04 1.41 1.57 1zchA1 VAL 112 H 0.05 0.65 -0.09 -0.55 8.24 8.30 1zchA1 VAL 112 HA 0.01 0.03 0.49 -0.75 4.13 3.91 1zchA1 VAL 112 HB 0.03 0.08 0.15 -0.04 2.12 2.34 1zchA1 VAL 112 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1zchA1 VAL 112 HG23 0.03 0.02 0.05 -0.04 0.95 1.01 1zchA1 ASP 113 H 0.03 0.60 -0.08 -0.55 8.40 8.39 1zchA1 ASP 113 HA -0.00 0.03 0.43 -0.75 4.63 4.34 1zchA1 ASP 113 HB2 -0.01 0.21 0.17 -0.04 2.71 3.04 1zchA1 ASP 113 HB3 -0.02 -0.00 -0.18 -0.04 2.70 2.46 1zchA1 ALA 114 H 0.00 0.57 -0.25 -0.55 8.40 8.18 1zchA1 ALA 114 HA 0.06 0.01 0.35 -0.75 4.34 4.01 1zchA1 ALA 114 HB3 0.02 0.03 -0.01 -0.04 1.41 1.40 1zchA1 GLY 115 H -0.01 0.51 -0.22 -0.55 8.43 8.16 1zchA1 GLY 115 HA2 -0.10 -0.01 0.45 -0.51 4.01 3.84 1zchA1 GLY 115 HA3 -0.04 0.07 0.30 -0.51 4.01 3.83 1zchA1 ILE 116 H -0.03 0.61 -0.14 -0.55 8.25 8.14 1zchA1 ILE 116 HA -0.05 -0.02 0.42 -0.75 4.18 3.78 1zchA1 ILE 116 HB -0.01 0.17 0.19 -0.04 1.89 2.19 1zchA1 ILE 116 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.38 1zchA1 ILE 116 HG13 -0.02 0.11 0.08 -0.04 1.21 1.34 1zchA1 ILE 116 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.80 1zchA1 ILE 116 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 1zchA1 ALA 117 H -0.02 0.49 -0.24 -0.55 8.40 8.08 1zchA1 ALA 117 HA 0.03 0.07 0.39 -0.75 4.34 4.08 1zchA1 ALA 117 HB3 0.19 0.02 0.03 -0.04 1.41 1.61 1zchA1 LEU 118 H -0.32 0.69 -0.09 -0.55 8.37 8.10 1zchA1 LEU 118 HA -1.11 -0.01 0.36 -0.75 4.35 2.84 1zchA1 LEU 118 HB2 -0.76 0.04 0.08 -0.04 1.64 0.96 1zchA1 LEU 118 HB3 -0.32 0.07 0.16 -0.04 1.64 1.51 1zchA1 LEU 118 HG -0.28 -0.02 -0.21 -0.04 1.64 1.09 1zchA1 LEU 118 HD13 -0.50 -0.01 -0.08 -0.04 0.93 0.31 1zchA1 LEU 118 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 1zchA1 GLY 119 H -0.17 0.73 -0.13 -0.55 8.43 8.31 1zchA1 GLY 119 HA2 -0.14 -0.00 0.40 -0.51 4.01 3.75 1zchA1 GLY 119 HA3 -0.11 0.07 0.29 -0.51 4.01 3.76 1zchA1 THR 120 H -0.08 0.58 -0.24 -0.55 8.28 8.00 1zchA1 THR 120 HA -0.03 -0.01 0.43 -0.75 4.39 4.02 1zchA1 THR 120 HB -0.00 0.10 0.11 -0.04 4.32 4.48 1zchA1 THR 120 HG23 -0.00 0.01 -0.23 -0.04 1.22 0.96 1zchA1 ALA 121 H -0.04 0.65 -0.12 -0.55 8.40 8.34 1zchA1 ALA 121 HA 0.04 0.02 0.40 -0.75 4.34 4.05 1zchA1 ALA 121 HB3 0.15 0.01 0.02 -0.04 1.41 1.55 1zchA1 THR 122 H -0.08 0.59 -0.22 -0.55 8.28 8.02 1zchA1 THR 122 HA -0.00 -0.01 0.34 -0.75 4.39 3.96 1zchA1 THR 122 HB -0.11 0.13 0.14 -0.04 4.32 4.44 1zchA1 THR 122 HG23 -0.09 -0.02 -0.15 -0.04 1.22 0.92 1zchA1 ALA 123 H -0.04 0.52 -0.21 -0.55 8.40 8.12 1zchA1 ALA 123 HA -0.01 0.03 0.33 -0.75 4.34 3.94 1zchA1 ALA 123 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1zchA1 ALA 124 H -0.00 0.57 -0.19 -0.55 8.40 8.24 1zchA1 ALA 124 HA 0.01 -0.01 0.38 -0.75 4.34 3.97 1zchA1 ALA 124 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 1zchA1 ALA 125 H 0.02 0.74 -0.06 -0.55 8.40 8.55 1zchA1 ALA 125 HA 0.01 -0.05 0.33 -0.75 4.34 3.88 1zchA1 ALA 125 HB3 0.02 0.00 -0.00 -0.04 1.41 1.39 1zchA1 GLU 126 H 0.03 0.60 -0.17 -0.55 8.60 8.51 1zchA1 GLU 126 HA 0.03 0.29 0.49 -0.75 4.29 4.36 1zchA1 GLU 126 HB2 0.05 0.07 0.06 -0.04 2.09 2.23 1zchA1 GLU 126 HB3 0.05 -0.02 0.05 -0.04 1.99 2.03 1zchA1 GLU 126 HG2 0.06 0.11 0.06 -0.04 2.34 2.53 1zchA1 GLU 126 HG3 0.06 0.06 0.06 -0.04 2.34 2.49 1zchA1 SER 127 H 0.02 0.42 -0.38 -0.55 8.46 7.97 1zchA1 SER 127 HA 0.02 0.03 0.43 -0.75 4.49 4.20 1zchA1 SER 127 HB2 0.01 -0.13 0.09 -0.04 3.95 3.88 1zchA1 SER 127 HB3 0.01 0.13 0.13 -0.04 3.93 4.16 1zchA1 LEU 128 H 0.02 0.40 -0.44 -0.55 8.37 7.80 1zchA1 LEU 128 HA 0.02 0.07 0.65 -0.75 4.35 4.34 1zchA1 LEU 128 HB2 0.01 0.17 0.13 -0.04 1.64 1.91 1zchA1 LEU 128 HB3 0.03 -0.12 0.13 -0.04 1.64 1.64 1zchA1 LEU 128 HG 0.01 0.21 -0.02 -0.04 1.64 1.80 1zchA1 LEU 128 HD13 0.01 -0.06 -0.04 -0.04 0.93 0.80 1zchA1 LEU 128 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.81 1zchA1 GLY 129 H 0.02 0.47 -0.40 -0.55 8.43 7.98 1zchA1 GLY 129 HA2 0.03 0.05 0.29 -0.51 4.01 3.88 1zchA1 GLY 129 HA3 0.05 0.05 0.68 -0.51 4.01 4.28 1zchA1 LEU 130 H 0.01 0.25 -0.09 -0.55 8.37 8.00 1zchA1 LEU 130 HA -0.03 0.10 0.67 -0.75 4.35 4.33 1zchA1 LEU 130 HB2 -0.01 0.04 -0.12 -0.04 1.64 1.51 1zchA1 LEU 130 HB3 -0.04 0.02 0.02 -0.04 1.64 1.59 1zchA1 LEU 130 HG -0.05 0.03 -0.19 -0.04 1.64 1.38 1zchA1 LEU 130 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.74 1zchA1 LEU 130 HD23 -0.43 -0.03 -0.19 -0.04 0.89 0.21 1zchA1 GLY 131 H 0.12 0.68 0.39 -0.55 8.43 9.07 1zchA1 GLY 131 HA2 0.05 0.20 0.85 -0.51 4.01 4.60 1zchA1 GLY 131 HA3 0.09 -0.04 0.32 -0.51 4.01 3.86 1zchA1 THR 132 H 0.09 0.25 0.29 -0.55 8.28 8.36 1zchA1 THR 132 HA 0.17 0.39 0.78 -0.75 4.39 4.98 1zchA1 THR 132 HB 0.07 -0.00 0.08 -0.04 4.32 4.43 1zchA1 THR 132 HG23 0.06 0.01 -0.32 -0.04 1.22 0.93 1zchA1 VAL 133 H 0.11 0.35 0.19 -0.55 8.24 8.34 1zchA1 VAL 133 HA 0.06 0.08 0.54 -0.75 4.13 4.05 1zchA1 VAL 133 HB -0.03 0.19 -0.03 -0.04 2.12 2.21 1zchA1 VAL 133 HG13 0.11 -0.04 -0.04 -0.04 0.97 0.96 1zchA1 VAL 133 HG23 -0.08 0.04 -0.00 -0.04 0.95 0.86 1zchA1 PRO 134 HA 0.04 0.25 0.72 -0.51 4.44 4.94 1zchA1 PRO 134 HB2 0.04 -0.05 0.00 -0.04 2.28 2.22 1zchA1 PRO 134 HB3 -0.02 0.07 0.11 -0.04 2.02 2.15 1zchA1 PRO 134 HG2 -0.02 0.04 0.03 -0.04 2.03 2.05 1zchA1 PRO 134 HG3 -0.03 0.07 0.01 -0.04 2.03 2.04 1zchA1 PRO 134 HD2 0.05 0.09 0.19 -0.04 3.68 3.96 1zchA1 PRO 134 HD3 0.06 0.14 0.11 -0.04 3.65 3.92 1zchA1 ILE 135 H 0.11 0.56 0.16 -0.55 8.25 8.54 1zchA1 ILE 135 HA 0.22 0.22 0.92 -0.75 4.18 4.78 1zchA1 ILE 135 HB 0.34 -0.12 0.17 -0.04 1.89 2.24 1zchA1 ILE 135 HG12 0.29 0.06 -0.49 -0.04 1.49 1.31 1zchA1 ILE 135 HG13 0.50 0.00 -0.12 -0.04 1.21 1.55 1zchA1 ILE 135 HG23 0.26 -0.02 -0.07 -0.04 0.93 1.05 1zchA1 ILE 135 HD13 0.47 0.06 -0.06 -0.04 0.88 1.32 1zchA1 GLY 136 H 0.15 0.27 0.07 -0.55 8.43 8.38 1zchA1 GLY 136 HA2 0.16 0.22 0.66 -0.51 4.01 4.54 1zchA1 GLY 136 HA3 0.16 0.09 0.37 -0.51 4.01 4.12 1zchA1 ALA 137 H 0.19 0.09 -0.23 -0.55 8.40 7.91 1zchA1 ALA 137 HA 0.33 0.10 0.34 -0.75 4.34 4.36 1zchA1 ALA 137 HB3 0.17 0.03 0.07 -0.04 1.41 1.63 1zchA1 VAL 138 H 0.18 0.23 -0.70 -0.55 8.24 7.40 1zchA1 VAL 138 HA 0.10 0.09 0.29 -0.75 4.13 3.85 1zchA1 VAL 138 HB 0.15 -0.02 -0.09 -0.04 2.12 2.13 1zchA1 VAL 138 HG13 0.30 0.01 -0.05 -0.04 0.97 1.19 1zchA1 VAL 138 HG23 0.17 0.03 -0.35 -0.04 0.95 0.76 1zchA1 ARG 139 H 0.13 0.46 -0.36 -0.55 8.46 8.13 1zchA1 ARG 139 HA 0.03 0.10 0.51 -0.75 4.34 4.23 1zchA1 ARG 139 HB2 0.16 0.06 0.05 -0.04 1.90 2.13 1zchA1 ARG 139 HB3 0.00 -0.09 0.13 -0.04 1.80 1.80 1zchA1 ARG 139 HG2 0.13 0.07 -0.12 -0.04 1.67 1.71 1zchA1 ARG 139 HG3 0.17 0.17 0.07 -0.04 1.67 2.04 1zchA1 ARG 139 HD2 0.09 -0.09 0.07 -0.04 3.22 3.25 1zchA1 ARG 139 HD3 0.16 0.02 0.15 -0.04 3.22 3.50 1zchA1 GLY 140 H -0.09 0.50 -0.52 -0.55 8.43 7.78 1zchA1 GLY 140 HA2 -0.83 0.02 0.48 -0.51 4.01 3.17 1zchA1 GLY 140 HA3 -0.12 0.10 0.29 -0.51 4.01 3.78 1zchA1 ASN 141 H -0.05 0.24 -0.22 -0.55 8.53 7.94 1zchA1 ASN 141 HA -0.15 0.13 0.76 -0.75 4.76 4.75 1zchA1 ASN 141 HB2 -0.04 0.11 0.19 -0.04 2.88 3.10 1zchA1 ASN 141 HB3 -0.05 -0.17 0.20 -0.04 2.79 2.72 1zchA1 ASN 141 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 1zchA1 ASN 141 HD22 -0.02 0.50 0.14 -0.04 7.74 8.33 1zchA1 PRO 142 HA 0.04 0.13 0.46 -0.51 4.44 4.55 1zchA1 PRO 142 HB2 0.07 0.03 -0.02 -0.04 2.28 2.31 1zchA1 PRO 142 HB3 0.07 0.12 0.08 -0.04 2.02 2.24 1zchA1 PRO 142 HG2 0.04 -0.11 0.05 -0.04 2.03 1.97 1zchA1 PRO 142 HG3 0.17 0.09 -0.01 -0.04 2.03 2.25 1zchA1 PRO 142 HD2 -0.17 0.18 -0.23 -0.04 3.68 3.42 1zchA1 PRO 142 HD3 0.02 0.32 -0.62 -0.04 3.65 3.33 1zchA1 GLN 143 H -0.02 0.16 -0.13 -0.55 8.47 7.94 1zchA1 GLN 143 HA 0.02 0.13 0.40 -0.75 4.36 4.16 1zchA1 GLN 143 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 1zchA1 GLN 143 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 1zchA1 GLN 143 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.34 1zchA1 GLN 143 HG3 -0.01 -0.00 -0.20 -0.04 2.39 2.14 1zchA1 GLN 143 HE21 0.02 0.08 -0.02 -0.04 6.97 7.00 1zchA1 GLN 143 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1zchA1 GLU 144 H -0.02 0.14 -0.18 -0.55 8.60 8.00 1zchA1 GLU 144 HA -0.01 0.05 0.40 -0.75 4.29 3.98 1zchA1 GLU 144 HB2 -0.02 0.15 0.10 -0.04 2.09 2.28 1zchA1 GLU 144 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.92 1zchA1 GLU 144 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 1zchA1 GLU 144 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 1zchA1 LEU 145 H 0.00 0.38 -0.20 -0.55 8.37 8.01 1zchA1 LEU 145 HA 0.00 0.01 0.41 -0.75 4.35 4.02 1zchA1 LEU 145 HB2 0.02 0.06 0.07 -0.04 1.64 1.75 1zchA1 LEU 145 HB3 0.04 0.11 0.10 -0.04 1.64 1.85 1zchA1 LEU 145 HG 0.06 -0.02 -0.18 -0.04 1.64 1.46 1zchA1 LEU 145 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1zchA1 LEU 145 HD23 0.10 0.00 -0.07 -0.04 0.89 0.88 1zchA1 ILE 146 H 0.03 0.66 -0.11 -0.55 8.25 8.29 1zchA1 ILE 146 HA 0.05 -0.03 0.37 -0.75 4.18 3.82 1zchA1 ILE 146 HB 0.04 0.07 0.21 -0.04 1.89 2.17 1zchA1 ILE 146 HG12 0.09 0.00 0.02 -0.04 1.49 1.57 1zchA1 ILE 146 HG13 0.08 0.05 0.09 -0.04 1.21 1.38 1zchA1 ILE 146 HG23 0.04 0.01 -0.13 -0.04 0.93 0.81 1zchA1 ILE 146 HD13 0.08 -0.04 -0.11 -0.04 0.88 0.77 1zchA1 GLU 147 H 0.01 0.49 -0.20 -0.55 8.60 8.35 1zchA1 GLU 147 HA 0.01 0.06 0.44 -0.75 4.29 4.05 1zchA1 GLU 147 HB2 0.00 0.00 0.14 -0.04 2.09 2.19 1zchA1 GLU 147 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 1zchA1 GLU 147 HG2 0.01 0.29 0.09 -0.04 2.34 2.69 1zchA1 GLU 147 HG3 -0.00 -0.09 -0.01 -0.04 2.34 2.20 1zchA1 LEU 148 H 0.00 0.55 -0.10 -0.55 8.37 8.28 1zchA1 LEU 148 HA -0.00 -0.00 0.39 -0.75 4.35 3.99 1zchA1 LEU 148 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 1zchA1 LEU 148 HB3 -0.00 0.07 0.15 -0.04 1.64 1.82 1zchA1 LEU 148 HG -0.01 0.00 -0.23 -0.04 1.64 1.37 1zchA1 LEU 148 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 1zchA1 LEU 148 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1zchA1 LEU 149 H 0.02 0.54 -0.20 -0.55 8.37 8.18 1zchA1 LEU 149 HA 0.01 0.12 0.70 -0.75 4.35 4.44 1zchA1 LEU 149 HB2 0.04 0.06 -0.01 -0.04 1.64 1.68 1zchA1 LEU 149 HB3 0.03 -0.06 0.07 -0.04 1.64 1.64 1zchA1 LEU 149 HG 0.02 0.05 -0.05 -0.04 1.64 1.62 1zchA1 LEU 149 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.85 1zchA1 LEU 149 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1zchA1 GLU 150 H 0.02 0.27 -0.54 -0.55 8.60 7.80 1zchA1 GLU 150 HA 0.02 0.06 0.27 -0.75 4.29 3.88 1zchA1 GLU 150 HB2 0.01 0.14 -0.13 -0.04 2.09 2.07 1zchA1 GLU 150 HB3 0.01 -0.09 0.16 -0.04 1.99 2.04 1zchA1 GLU 150 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.30 1zchA1 GLU 150 HG3 0.01 0.09 -0.22 -0.04 2.34 2.18 1zchA1 LEU 151 H 0.03 0.41 -0.05 -0.55 8.37 8.21 1zchA1 LEU 151 HA 0.04 0.05 0.44 -0.75 4.35 4.13 1zchA1 LEU 151 HB2 0.07 -0.05 0.09 -0.04 1.64 1.71 1zchA1 LEU 151 HB3 0.08 0.01 -0.08 -0.04 1.64 1.61 1zchA1 LEU 151 HG 0.05 0.02 -0.07 -0.04 1.64 1.60 1zchA1 LEU 151 HD13 0.08 -0.04 -0.18 -0.04 0.93 0.75 1zchA1 LEU 151 HD23 0.04 0.01 -0.19 -0.04 0.89 0.71 1zchA1 PRO 152 HA 0.02 0.10 0.52 -0.51 4.44 4.57 1zchA1 PRO 152 HB2 0.05 -0.03 0.13 -0.04 2.28 2.38 1zchA1 PRO 152 HB3 0.03 0.04 0.09 -0.04 2.02 2.15 1zchA1 PRO 152 HG2 0.09 0.04 -0.10 -0.04 2.03 2.02 1zchA1 PRO 152 HG3 0.05 -0.03 0.04 -0.04 2.03 2.06 1zchA1 PRO 152 HD2 0.06 -0.02 0.17 -0.04 3.68 3.84 1zchA1 PRO 152 HD3 0.04 0.31 0.28 -0.04 3.65 4.24 1zchA1 LYS 153 H -0.02 0.05 0.13 -0.55 8.42 8.03 1zchA1 LYS 153 HA -0.11 0.10 0.46 -0.75 4.32 4.02 1zchA1 LYS 153 HB2 -0.16 0.02 0.12 -0.04 1.87 1.80 1zchA1 LYS 153 HB3 -0.20 -0.06 0.07 -0.04 1.79 1.56 1zchA1 LYS 153 HG2 -1.68 0.02 -0.17 -0.04 1.46 -0.42 1zchA1 LYS 153 HG3 -0.49 0.03 -0.27 -0.04 1.46 0.68 1zchA1 LYS 153 HD2 -0.22 0.01 -0.02 -0.04 1.69 1.43 1zchA1 LYS 153 HD3 -0.29 -0.05 -0.03 -0.04 1.68 1.27 1zchA1 LYS 153 HE2 -0.61 0.00 -0.01 -0.04 2.99 2.33 1zchA1 LYS 153 HE3 -0.32 0.02 -0.04 -0.04 2.99 2.61 1zchA1 TYR 154 H -0.18 0.78 0.31 -0.55 8.29 8.64 1zchA1 TYR 154 HA -0.17 0.11 0.30 -0.75 4.56 4.05 1zchA1 TYR 154 HB2 0.06 0.20 0.05 -0.04 3.06 3.33 1zchA1 TYR 154 HB3 0.08 -0.26 -0.09 -0.04 2.98 2.68 1zchA1 TYR 154 HD2 -0.34 0.02 -0.12 -0.04 7.15 6.68 1zchA1 TYR 154 HE2 -0.14 0.11 0.01 -0.04 6.85 6.78 1zchA1 VAL 155 H 0.26 0.44 -0.13 -0.55 8.24 8.25 1zchA1 VAL 155 HA 0.22 0.23 0.96 -0.75 4.13 4.78 1zchA1 VAL 155 HB 0.12 0.20 -0.02 -0.04 2.12 2.39 1zchA1 VAL 155 HG13 0.05 0.00 -0.16 -0.04 0.97 0.82 1zchA1 VAL 155 HG23 0.12 -0.03 -0.18 -0.04 0.95 0.82 1zchA1 PHE 156 H -0.16 0.44 0.19 -0.55 8.34 8.26 1zchA1 PHE 156 HA 0.09 0.21 0.64 -0.75 4.62 4.81 1zchA1 PHE 156 HB2 0.03 0.05 0.01 -0.04 3.15 3.20 1zchA1 PHE 156 HB3 0.11 0.06 -0.21 -0.04 3.06 2.97 1zchA1 PHE 156 HD2 -0.09 0.15 -0.34 -0.04 7.28 6.96 1zchA1 PHE 156 HE2 -0.68 -0.01 -0.11 -0.04 7.38 6.54 1zchA1 PHE 156 HZ -0.21 -0.01 -0.00 -0.04 7.32 7.06 1zchA1 PRO 157 HA 0.09 0.06 0.53 -0.51 4.44 4.61 1zchA1 PRO 157 HB2 0.14 0.01 -0.18 -0.04 2.28 2.20 1zchA1 PRO 157 HB3 0.12 0.02 -0.04 -0.04 2.02 2.07 1zchA1 PRO 157 HG2 0.15 0.03 0.02 -0.04 2.03 2.19 1zchA1 PRO 157 HG3 0.11 0.05 0.02 -0.04 2.03 2.18 1zchA1 PRO 157 HD2 0.24 0.09 0.17 -0.04 3.68 4.13 1zchA1 PRO 157 HD3 0.15 0.17 0.08 -0.04 3.65 4.01 1zchA1 LEU 158 H 0.11 0.50 0.39 -0.55 8.37 8.82 1zchA1 LEU 158 HA 0.19 0.17 0.97 -0.75 4.35 4.93 1zchA1 LEU 158 HB2 0.07 0.10 0.12 -0.04 1.64 1.89 1zchA1 LEU 158 HB3 0.10 -0.03 -0.00 -0.04 1.64 1.66 1zchA1 LEU 158 HG 0.03 0.04 -0.27 -0.04 1.64 1.40 1zchA1 LEU 158 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.71 1zchA1 LEU 158 HD23 0.34 0.00 0.02 -0.04 0.89 1.22 1zchA1 SER 159 H 0.15 0.43 0.33 -0.55 8.46 8.82 1zchA1 SER 159 HA 0.15 0.15 0.66 -0.75 4.49 4.70 1zchA1 SER 159 HB2 0.07 0.09 -0.21 -0.04 3.95 3.86 1zchA1 SER 159 HB3 0.02 -0.03 -0.05 -0.04 3.93 3.83 1zchA1 GLY 160 H 0.17 0.47 0.33 -0.55 8.43 8.85 1zchA1 GLY 160 HA2 -0.11 0.27 1.09 -0.51 4.01 4.75 1zchA1 GLY 160 HA3 -0.06 0.01 0.43 -0.51 4.01 3.88 1zchA1 LEU 161 H -0.55 0.53 0.29 -0.55 8.37 8.09 1zchA1 LEU 161 HA 0.00 0.11 0.69 -0.75 4.35 4.40 1zchA1 LEU 161 HB2 0.07 0.02 -0.16 -0.04 1.64 1.53 1zchA1 LEU 161 HB3 0.18 -0.07 0.05 -0.04 1.64 1.76 1zchA1 LEU 161 HG 0.03 0.14 -0.33 -0.04 1.64 1.43 1zchA1 LEU 161 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.70 1zchA1 LEU 161 HD23 0.05 -0.00 -0.18 -0.04 0.89 0.72 1zchA1 VAL 162 H 0.08 0.63 0.23 -0.55 8.24 8.63 1zchA1 VAL 162 HA 0.04 0.20 0.80 -0.75 4.13 4.41 1zchA1 VAL 162 HB 0.19 -0.03 0.12 -0.04 2.12 2.36 1zchA1 VAL 162 HG13 -0.13 0.03 -0.20 -0.04 0.97 0.63 1zchA1 VAL 162 HG23 0.41 -0.02 -0.08 -0.04 0.95 1.22 1zchA1 ILE 163 H -0.09 0.68 0.32 -0.55 8.25 8.61 1zchA1 ILE 163 HA -0.03 0.38 0.94 -0.75 4.18 4.72 1zchA1 ILE 163 HB -0.05 -0.08 -0.01 -0.04 1.89 1.71 1zchA1 ILE 163 HG12 0.01 0.11 -0.18 -0.04 1.49 1.38 1zchA1 ILE 163 HG13 -0.01 -0.01 -0.70 -0.04 1.21 0.44 1zchA1 ILE 163 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.72 1zchA1 ILE 163 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.66 1zchA1 GLY 164 H 0.01 0.57 0.27 -0.55 8.43 8.74 1zchA1 GLY 164 HA2 -0.12 0.03 0.36 -0.51 4.01 3.77 1zchA1 GLY 164 HA3 -0.16 0.10 0.41 -0.51 4.01 3.84 1zchA1 HIS 165 H 0.18 0.25 0.12 -0.55 8.41 8.42 1zchA1 HIS 165 HA 0.12 0.21 0.75 -0.75 4.63 4.96 1zchA1 HIS 165 HB2 0.09 -0.10 0.14 -0.04 3.26 3.35 1zchA1 HIS 165 HB3 0.07 0.09 0.04 -0.04 3.20 3.36 1zchA1 HIS 165 HD2 0.05 0.25 -0.30 -0.04 6.97 6.93 1zchA1 HIS 165 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 1zchA1 PRO 166 HA -0.16 0.12 0.54 -0.51 4.44 4.43 1zchA1 PRO 166 HB2 -0.01 -0.01 -0.08 -0.04 2.28 2.14 1zchA1 PRO 166 HB3 -0.11 0.07 -0.06 -0.04 2.02 1.88 1zchA1 PRO 166 HG2 0.01 0.15 -0.01 -0.04 2.03 2.14 1zchA1 PRO 166 HG3 0.00 -0.04 0.06 -0.04 2.03 2.01 1zchA1 PRO 166 HD2 0.11 0.13 0.25 -0.04 3.68 4.13 1zchA1 PRO 166 HD3 0.09 0.14 0.47 -0.04 3.65 4.32 1zchA1 ALA 167 H -0.11 0.66 0.28 -0.55 8.40 8.68 1zchA1 ALA 167 HA 0.02 0.14 0.69 -0.75 4.34 4.43 1zchA1 ALA 167 HB3 0.02 -0.03 -0.30 -0.04 1.41 1.06 1zchA1 ASP 168 H -0.10 0.21 0.08 -0.55 8.40 8.04 1zchA1 ASP 168 HA -0.04 0.14 0.67 -0.75 4.63 4.65 1zchA1 ASP 168 HB2 -0.04 0.07 -0.12 -0.04 2.71 2.59 1zchA1 ASP 168 HB3 -0.08 -0.06 0.15 -0.04 2.70 2.67 1zchA1 ARG 169 H -0.04 0.20 0.05 -0.55 8.46 8.11 1zchA1 ARG 169 HA -0.08 0.13 0.57 -0.75 4.34 4.20 1zchA1 ARG 169 HB2 -0.03 -0.02 0.07 -0.04 1.90 1.88 1zchA1 ARG 169 HB3 -0.04 0.08 0.09 -0.04 1.80 1.89 1zchA1 ARG 169 HG2 -0.03 0.04 -0.02 -0.04 1.67 1.61 1zchA1 ARG 169 HG3 -0.02 -0.06 -0.10 -0.04 1.67 1.45 1zchA1 ARG 169 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1zchA1 ARG 169 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.21 1zchA1 SER 170 H -0.06 -0.10 -0.44 -0.55 8.46 7.31 1zchA1 SER 170 HA -0.05 -0.03 0.25 -0.75 4.49 3.91 1zchA1 SER 170 HB2 -0.10 -0.07 -0.08 -0.04 3.95 3.67 1zchA1 SER 170 HB3 -0.09 0.26 -0.13 -0.04 3.93 3.92 1zchA1 ALA 171 H -0.02 0.25 0.22 -0.55 8.40 8.30 1zchA1 ALA 171 HA -0.01 0.13 0.58 -0.75 4.34 4.29 1zchA1 ALA 171 HB3 0.05 0.01 -0.05 -0.04 1.41 1.38 1zchA1 LYS 172 H 0.00 0.10 0.13 -0.55 8.42 8.09 1zchA1 LYS 172 HA -0.06 0.11 0.56 -0.75 4.32 4.17 1zchA1 LYS 172 HB2 -0.02 -0.09 0.09 -0.04 1.87 1.80 1zchA1 LYS 172 HB3 -0.05 0.04 -0.02 -0.04 1.79 1.71 1zchA1 LYS 172 HG2 -0.05 0.29 -0.12 -0.04 1.46 1.54 1zchA1 LYS 172 HG3 -0.03 -0.08 -0.00 -0.04 1.46 1.31 1zchA1 LYS 172 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 1zchA1 LYS 172 HD3 -0.02 -0.12 0.02 -0.04 1.68 1.52 1zchA1 LYS 172 HE2 -0.03 -0.12 -0.02 -0.04 2.99 2.78 1zchA1 LYS 172 HE3 -0.02 0.13 0.00 -0.04 2.99 3.06 1zchA1 LYS 173 H -0.07 0.17 0.22 -0.55 8.42 8.18 1zchA1 LYS 173 HA -0.56 0.16 0.77 -0.75 4.32 3.94 1zchA1 LYS 173 HB2 -0.01 0.02 0.08 -0.04 1.87 1.91 1zchA1 LYS 173 HB3 -0.04 -0.04 0.15 -0.04 1.79 1.81 1zchA1 LYS 173 HG2 -0.09 0.17 -0.14 -0.04 1.46 1.35 1zchA1 LYS 173 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 1zchA1 LYS 173 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1zchA1 LYS 173 HD3 0.09 -0.05 -0.02 -0.04 1.68 1.65 1zchA1 LYS 173 HE2 0.10 0.02 -0.01 -0.04 2.99 3.06 1zchA1 LYS 173 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 1zchA1 PRO 174 HA -0.11 0.01 0.37 -0.51 4.44 4.20 1zchA1 PRO 174 HB2 -0.07 -0.05 -0.04 -0.04 2.28 2.08 1zchA1 PRO 174 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 1zchA1 PRO 174 HG2 -0.37 0.02 0.04 -0.04 2.03 1.67 1zchA1 PRO 174 HG3 -0.33 0.06 0.06 -0.04 2.03 1.78 1zchA1 PRO 174 HD2 -0.90 0.05 0.16 -0.04 3.68 2.95 1zchA1 PRO 174 HD3 -1.70 0.27 0.27 -0.04 3.65 2.44 1zchA1 ARG 175 H -0.06 0.12 0.18 -0.55 8.46 8.14 1zchA1 ARG 175 HA -0.12 0.16 0.86 -0.75 4.34 4.48 1zchA1 ARG 175 HB2 -0.14 -0.01 0.05 -0.04 1.90 1.76 1zchA1 ARG 175 HB3 -0.19 -0.05 0.09 -0.04 1.80 1.60 1zchA1 ARG 175 HG2 -0.06 0.12 -0.07 -0.04 1.67 1.62 1zchA1 ARG 175 HG3 -0.07 -0.01 -0.00 -0.04 1.67 1.55 1zchA1 ARG 175 HD2 -0.07 -0.10 0.03 -0.04 3.22 3.04 1zchA1 ARG 175 HD3 -0.02 0.14 -0.12 -0.04 3.22 3.17 1zchA1 LEU 176 H -0.69 0.09 0.09 -0.55 8.37 7.33 1zchA1 LEU 176 HA -1.56 0.04 0.38 -0.75 4.35 2.45 1zchA1 LEU 176 HB2 -0.51 -0.01 0.02 -0.04 1.64 1.10 1zchA1 LEU 176 HB3 -0.53 0.05 -0.04 -0.04 1.64 1.08 1zchA1 LEU 176 HG -1.42 -0.02 0.04 -0.04 1.64 0.20 1zchA1 LEU 176 HD13 -0.43 0.01 -0.04 -0.04 0.93 0.43 1zchA1 LEU 176 HD23 -0.89 -0.01 -0.00 -0.04 0.89 -0.05 1zchA1 PRO 177 HA -0.18 0.10 0.48 -0.51 4.44 4.34 1zchA1 PRO 177 HB2 -0.38 -0.12 0.08 -0.04 2.28 1.82 1zchA1 PRO 177 HB3 -0.13 0.04 0.13 -0.04 2.02 2.02 1zchA1 PRO 177 HG2 0.03 0.05 0.14 -0.04 2.03 2.21 1zchA1 PRO 177 HG3 -0.05 0.10 0.11 -0.04 2.03 2.15 1zchA1 PRO 177 HD2 -0.30 0.04 0.16 -0.04 3.68 3.54 1zchA1 PRO 177 HD3 -0.39 0.14 0.22 -0.04 3.65 3.58 1zchA1 GLN 178 H -0.15 0.18 0.19 -0.55 8.47 8.15 1zchA1 GLN 178 HA -0.15 0.13 0.36 -0.75 4.36 3.94 1zchA1 GLN 178 HB2 -0.10 0.07 0.17 -0.04 2.15 2.25 1zchA1 GLN 178 HB3 -0.10 -0.04 0.12 -0.04 2.02 1.96 1zchA1 GLN 178 HG2 -0.08 0.01 -0.11 -0.04 2.40 2.18 1zchA1 GLN 178 HG3 -0.09 0.02 0.06 -0.04 2.39 2.34 1zchA1 GLN 178 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.89 1zchA1 GLN 178 HE22 -0.05 -0.00 -0.04 -0.04 7.69 7.55 1zchA1 GLU 179 H -0.23 0.06 -0.22 -0.55 8.60 7.67 1zchA1 GLU 179 HA -0.11 0.23 0.40 -0.75 4.29 4.05 1zchA1 GLU 179 HB2 -0.57 -0.03 -0.02 -0.04 2.09 1.43 1zchA1 GLU 179 HB3 -0.14 0.01 0.04 -0.04 1.99 1.86 1zchA1 GLU 179 HG2 -0.02 0.01 0.02 -0.04 2.34 2.32 1zchA1 GLU 179 HG3 -0.06 0.05 0.04 -0.04 2.34 2.33 1zchA1 ALA 180 H -0.37 0.40 -0.46 -0.55 8.40 7.41 1zchA1 ALA 180 HA -0.12 0.05 0.50 -0.75 4.34 4.02 1zchA1 ALA 180 HB3 -0.22 0.01 0.02 -0.04 1.41 1.17 1zchA1 VAL 181 H -0.14 0.29 -0.27 -0.55 8.24 7.57 1zchA1 VAL 181 HA -0.16 0.16 0.86 -0.75 4.13 4.23 1zchA1 VAL 181 HB -0.15 0.05 0.02 -0.04 2.12 2.00 1zchA1 VAL 181 HG13 -0.12 -0.01 -0.10 -0.04 0.97 0.70 1zchA1 VAL 181 HG23 -0.19 -0.01 -0.17 -0.04 0.95 0.54 1zchA1 ASN 182 H -0.09 0.66 0.13 -0.55 8.53 8.68 1zchA1 ASN 182 HA -0.15 0.12 0.82 -0.75 4.76 4.80 1zchA1 ASN 182 HB2 -0.08 -0.02 0.01 -0.04 2.88 2.76 1zchA1 ASN 182 HB3 -0.06 0.01 0.13 -0.04 2.79 2.82 1zchA1 ASN 182 HD21 -0.03 -0.02 -0.10 -0.04 7.03 6.84 1zchA1 ASN 182 HD22 -0.04 -0.04 -0.06 -0.04 7.74 7.55 1zchA1 HIS 183 H -0.15 0.19 0.03 -0.55 8.41 7.93 1zchA1 HIS 183 HA -0.10 0.17 0.83 -0.75 4.63 4.77 1zchA1 HIS 183 HB2 -0.11 -0.03 -0.12 -0.04 3.26 2.96 1zchA1 HIS 183 HB3 -0.12 0.19 0.02 -0.04 3.20 3.25 1zchA1 HIS 183 HD2 -0.19 0.16 -0.88 -0.04 6.97 6.01 1zchA1 HIS 183 HE1 -1.33 0.02 0.00 -0.04 7.75 6.40 1zchA1 GLN 184 H 0.02 0.15 0.14 -0.55 8.47 8.23 1zchA1 GLN 184 HA 0.01 0.12 0.75 -0.75 4.36 4.49 1zchA1 GLN 184 HB2 -0.00 -0.02 0.17 -0.04 2.15 2.26 1zchA1 GLN 184 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 1zchA1 GLN 184 HG2 -0.01 0.02 0.01 -0.04 2.40 2.37 1zchA1 GLN 184 HG3 -0.01 0.00 0.00 -0.04 2.39 2.34 1zchA1 GLN 184 HE21 -0.02 0.01 -0.19 -0.04 6.97 6.73 1zchA1 GLN 184 HE22 -0.01 0.08 -0.23 -0.04 7.69 7.49 1zchA1 GLU 185 H 0.02 0.19 0.11 -0.55 8.60 8.37 1zchA1 GLU 185 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1zchA1 GLU 185 HB2 0.02 0.18 0.09 -0.04 2.09 2.33 1zchA1 GLU 185 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 1zchA1 GLU 185 HG2 0.01 -0.07 -0.28 -0.04 2.34 1.95 1zchA1 GLU 185 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25 1zchA1 THR 186 H 0.04 0.67 -0.04 -0.55 8.28 8.40 1zchA1 THR 186 HA 0.08 0.16 0.76 -0.75 4.39 4.65 1zchA1 THR 186 HB 0.08 -0.03 0.07 -0.04 4.32 4.40 1zchA1 THR 186 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.04 1zchA1 TYR 187 H 0.22 0.10 0.06 -0.55 8.29 8.13 1zchA1 TYR 187 HA 0.34 0.04 0.36 -0.75 4.56 4.54 1zchA1 TYR 187 HB2 0.09 -0.00 0.09 -0.04 3.06 3.19 1zchA1 TYR 187 HB3 0.06 -0.02 0.02 -0.04 2.98 3.00 1zchA1 TYR 187 HD2 0.07 0.04 -0.15 -0.04 7.15 7.07 1zchA1 TYR 187 HE2 0.07 0.00 -0.02 -0.04 6.85 6.86 1zchA1 LEU 188 H -0.93 0.12 0.12 -0.55 8.37 7.14 1zchA1 LEU 188 HA -0.20 0.02 0.40 -0.75 4.35 3.82 1zchA1 LEU 188 HB2 -1.14 0.08 0.12 -0.04 1.64 0.65 1zchA1 LEU 188 HB3 -0.83 0.01 0.07 -0.04 1.64 0.85 1zchA1 LEU 188 HG -0.14 0.04 -0.14 -0.04 1.64 1.36 1zchA1 LEU 188 HD13 -0.13 -0.03 0.06 -0.04 0.93 0.79 1zchA1 LEU 188 HD23 -0.11 0.05 -0.12 -0.04 0.89 0.68 1zchA1 ASN 189 H -0.04 0.09 0.17 -0.55 8.53 8.21 1zchA1 ASN 189 HA 0.06 0.11 0.39 -0.75 4.76 4.57 1zchA1 ASN 189 HB2 -0.01 -0.10 0.12 -0.04 2.88 2.85 1zchA1 ASN 189 HB3 0.02 -0.05 0.12 -0.04 2.79 2.83 1zchA1 ASN 189 HD21 -0.00 0.07 0.05 -0.04 7.03 7.11 1zchA1 ASN 189 HD22 -0.01 -0.05 0.07 -0.04 7.74 7.71 1zchA1 GLN 190 H 0.06 0.17 0.19 -0.55 8.47 8.35 1zchA1 GLN 190 HA 0.10 0.15 0.38 -0.75 4.36 4.23 1zchA1 GLN 190 HB2 0.06 0.05 0.17 -0.04 2.15 2.40 1zchA1 GLN 190 HB3 0.04 -0.02 0.09 -0.04 2.02 2.09 1zchA1 GLN 190 HG2 0.05 0.03 0.00 -0.04 2.40 2.45 1zchA1 GLN 190 HG3 0.07 -0.05 0.01 -0.04 2.39 2.38 1zchA1 GLN 190 HE21 0.07 0.04 0.00 -0.04 6.97 7.04 1zchA1 GLN 190 HE22 0.06 0.00 0.00 -0.04 7.69 7.71 1zchA1 ASP 191 H 0.02 0.09 -0.11 -0.55 8.40 7.86 1zchA1 ASP 191 HA 0.02 0.11 0.42 -0.75 4.63 4.42 1zchA1 ASP 191 HB2 -0.00 0.06 0.03 -0.04 2.71 2.76 1zchA1 ASP 191 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 1zchA1 GLU 192 H -0.01 0.12 -0.18 -0.55 8.60 7.98 1zchA1 GLU 192 HA -0.10 0.06 0.42 -0.75 4.29 3.91 1zchA1 GLU 192 HB2 -0.03 0.09 0.06 -0.04 2.09 2.16 1zchA1 GLU 192 HB3 -0.06 0.03 -0.03 -0.04 1.99 1.89 1zchA1 GLU 192 HG2 -0.06 0.03 0.02 -0.04 2.34 2.28 1zchA1 GLU 192 HG3 -0.03 -0.07 0.04 -0.04 2.34 2.23 1zchA1 LEU 193 H 0.02 0.46 -0.24 -0.55 8.37 8.06 1zchA1 LEU 193 HA 0.14 0.03 0.37 -0.75 4.35 4.13 1zchA1 LEU 193 HB2 0.02 0.12 -0.01 -0.04 1.64 1.73 1zchA1 LEU 193 HB3 0.09 0.07 0.10 -0.04 1.64 1.86 1zchA1 LEU 193 HG 0.13 -0.06 -0.09 -0.04 1.64 1.58 1zchA1 LEU 193 HD13 0.05 -0.00 0.08 -0.04 0.93 1.01 1zchA1 LEU 193 HD23 0.23 0.01 -0.02 -0.04 0.89 1.07 1zchA1 THR 194 H 0.05 0.57 -0.16 -0.55 8.28 8.19 1zchA1 THR 194 HA 0.10 0.00 0.42 -0.75 4.39 4.16 1zchA1 THR 194 HB 0.03 0.14 0.19 -0.04 4.32 4.63 1zchA1 THR 194 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.16 1zchA1 SER 195 H -0.03 0.47 -0.16 -0.55 8.46 8.19 1zchA1 SER 195 HA -0.01 -0.00 0.42 -0.75 4.49 4.14 1zchA1 SER 195 HB2 -0.21 0.15 0.18 -0.04 3.95 4.03 1zchA1 SER 195 HB3 -0.13 -0.04 0.04 -0.04 3.93 3.76 1zchA1 HIS 196 H -0.06 0.53 -0.17 -0.55 8.41 8.17 1zchA1 HIS 196 HA -0.01 0.01 0.48 -0.75 4.63 4.35 1zchA1 HIS 196 HB2 -0.04 0.20 0.18 -0.04 3.26 3.56 1zchA1 HIS 196 HB3 -0.08 -0.06 0.04 -0.04 3.20 3.05 1zchA1 HIS 196 HD2 -0.07 0.01 -0.24 -0.04 6.97 6.62 1zchA1 HIS 196 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.64 1zchA1 ILE 197 H 0.12 0.52 -0.13 -0.55 8.25 8.21 1zchA1 ILE 197 HA 0.12 0.01 0.51 -0.75 4.18 4.07 1zchA1 ILE 197 HB 0.18 0.16 0.21 -0.04 1.89 2.40 1zchA1 ILE 197 HG12 0.13 -0.05 0.05 -0.04 1.49 1.57 1zchA1 ILE 197 HG13 0.13 0.23 0.11 -0.04 1.21 1.63 1zchA1 ILE 197 HG23 0.43 -0.03 -0.05 -0.04 0.93 1.24 1zchA1 ILE 197 HD13 0.27 -0.01 -0.03 -0.04 0.88 1.07 1zchA1 GLN 198 H 0.10 0.59 -0.05 -0.55 8.47 8.55 1zchA1 GLN 198 HA 0.11 -0.03 0.49 -0.75 4.36 4.18 1zchA1 GLN 198 HB2 0.04 0.13 0.18 -0.04 2.15 2.46 1zchA1 GLN 198 HB3 0.05 -0.03 0.06 -0.04 2.02 2.05 1zchA1 GLN 198 HG2 0.07 -0.06 0.05 -0.04 2.40 2.42 1zchA1 GLN 198 HG3 0.08 0.14 0.08 -0.04 2.39 2.64 1zchA1 GLN 198 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 1zchA1 GLN 198 HE22 0.04 -0.02 0.00 -0.04 7.69 7.67 1zchA1 ALA 199 H 0.07 0.51 -0.16 -0.55 8.40 8.28 1zchA1 ALA 199 HA 0.05 0.03 0.51 -0.75 4.34 4.18 1zchA1 ALA 199 HB3 0.06 0.03 0.14 -0.04 1.41 1.61 1zchA1 TYR 200 H 0.18 0.56 -0.10 -0.55 8.29 8.37 1zchA1 TYR 200 HA -0.05 0.05 0.43 -0.75 4.56 4.24 1zchA1 TYR 200 HB2 -0.13 0.08 0.20 -0.04 3.06 3.17 1zchA1 TYR 200 HB3 -0.09 0.10 0.24 -0.04 2.98 3.19 1zchA1 TYR 200 HD2 -0.44 -0.01 -0.02 -0.04 7.15 6.64 1zchA1 TYR 200 HE2 -1.25 0.02 -0.35 -0.04 6.85 5.24 1zchA1 ASP 201 H 0.12 0.56 -0.18 -0.55 8.40 8.35 1zchA1 ASP 201 HA -0.03 -0.22 0.50 -0.75 4.63 4.13 1zchA1 ASP 201 HB2 0.09 0.26 0.26 -0.04 2.71 3.28 1zchA1 ASP 201 HB3 0.06 0.00 0.05 -0.04 2.70 2.76 1zchA1 GLU 202 H 0.04 0.44 -0.15 -0.55 8.60 8.38 1zchA1 GLU 202 HA 0.02 0.01 0.46 -0.75 4.29 4.02 1zchA1 GLU 202 HB2 0.03 0.12 0.15 -0.04 2.09 2.34 1zchA1 GLU 202 HB3 0.02 -0.03 0.09 -0.04 1.99 2.03 1zchA1 GLU 202 HG2 0.03 -0.08 0.10 -0.04 2.34 2.35 1zchA1 GLU 202 HG3 0.04 0.21 0.21 -0.04 2.34 2.75 1zchA1 GLN 203 H 0.01 0.44 -0.15 -0.55 8.47 8.23 1zchA1 GLN 203 HA 0.03 0.02 0.44 -0.75 4.36 4.09 1zchA1 GLN 203 HB2 0.02 0.00 0.20 -0.04 2.15 2.33 1zchA1 GLN 203 HB3 0.03 0.00 0.03 -0.04 2.02 2.04 1zchA1 GLN 203 HG2 0.04 -0.04 0.05 -0.04 2.40 2.41 1zchA1 GLN 203 HG3 0.05 0.19 0.11 -0.04 2.39 2.70 1zchA1 GLN 203 HE21 0.06 -0.05 -0.05 -0.04 6.97 6.89 1zchA1 GLN 203 HE22 0.08 0.02 -0.26 -0.04 7.69 7.49 1zchA1 MET 204 H -0.16 0.58 -0.06 -0.55 8.47 8.29 1zchA1 MET 204 HA -0.02 0.07 0.46 -0.75 4.52 4.27 1zchA1 MET 204 HB2 -0.53 0.06 0.09 -0.04 2.15 1.73 1zchA1 MET 204 HB3 -0.13 -0.12 0.22 -0.04 2.03 1.96 1zchA1 MET 204 HG2 0.01 -0.12 -0.14 -0.04 2.63 2.34 1zchA1 MET 204 HG3 0.04 0.15 -0.18 -0.04 2.56 2.53 1zchA1 MET 204 HE3 -0.13 0.01 -0.05 -0.04 2.10 1.90 1zchA1 SER 205 H -0.00 0.56 -0.02 -0.55 8.46 8.44 1zchA1 SER 205 HA 0.02 0.16 0.25 -0.75 4.49 4.18 1zchA1 SER 205 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 1zchA1 SER 205 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 1zchA1 GLU 206 H 0.03 0.49 -0.15 -0.55 8.60 8.42 1zchA1 GLU 206 HA 0.01 -0.01 0.43 -0.75 4.29 3.97 1zchA1 GLU 206 HB2 0.05 0.15 0.18 -0.04 2.09 2.43 1zchA1 GLU 206 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 1zchA1 GLU 206 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 1zchA1 GLU 206 HG3 0.02 0.27 0.16 -0.04 2.34 2.76 1zchA1 TYR 207 H 0.14 0.49 -0.15 -0.55 8.29 8.23 1zchA1 TYR 207 HA -0.01 -0.00 0.42 -0.75 4.56 4.21 1zchA1 TYR 207 HB2 -0.01 0.00 0.15 -0.04 3.06 3.16 1zchA1 TYR 207 HB3 -0.03 0.09 0.24 -0.04 2.98 3.24 1zchA1 TYR 207 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.08 1zchA1 TYR 207 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.79 1zchA1 MET 208 H 0.08 0.66 -0.08 -0.55 8.47 8.58 1zchA1 MET 208 HA -0.20 -0.01 0.43 -0.75 4.52 3.97 1zchA1 MET 208 HB2 0.01 0.09 0.08 -0.04 2.15 2.30 1zchA1 MET 208 HB3 -0.01 -0.04 -0.14 -0.04 2.03 1.80 1zchA1 MET 208 HG2 0.15 0.16 0.05 -0.04 2.63 2.95 1zchA1 MET 208 HG3 0.06 0.09 -0.07 -0.04 2.56 2.60 1zchA1 MET 208 HE3 0.03 -0.02 -0.06 -0.04 2.10 2.01 1zchA1 ASN 209 H -0.03 0.57 -0.13 -0.55 8.53 8.39 1zchA1 ASN 209 HA -0.04 0.00 0.41 -0.75 4.76 4.37 1zchA1 ASN 209 HB2 -0.01 0.09 0.16 -0.04 2.88 3.07 1zchA1 ASN 209 HB3 -0.02 0.09 0.23 -0.04 2.79 3.05 1zchA1 ASN 209 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 1zchA1 ASN 209 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.68 1zchA1 LYS 210 H -0.07 0.56 0.02 -0.55 8.42 8.38 1zchA1 LYS 210 HA -0.05 0.00 0.44 -0.75 4.32 3.95 1zchA1 LYS 210 HB2 -0.08 0.11 0.10 -0.04 1.87 1.97 1zchA1 LYS 210 HB3 -0.05 -0.03 0.08 -0.04 1.79 1.74 1zchA1 LYS 210 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1zchA1 LYS 210 HG3 -0.02 0.09 0.11 -0.04 1.46 1.60 1zchA1 LYS 210 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1zchA1 LYS 210 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1zchA1 LYS 210 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1zchA1 LYS 210 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1zchA1 ARG 211 H -0.23 0.38 -0.43 -0.55 8.46 7.63 1zchA1 ARG 211 HA -0.19 0.04 0.55 -0.75 4.34 3.99 1zchA1 ARG 211 HB2 -0.78 0.09 0.11 -0.04 1.90 1.29 1zchA1 ARG 211 HB3 -0.38 0.02 0.19 -0.04 1.80 1.59 1zchA1 ARG 211 HG2 -0.31 -0.04 -0.04 -0.04 1.67 1.24 1zchA1 ARG 211 HG3 -0.16 -0.03 -0.15 -0.04 1.67 1.28 1zchA1 ARG 211 HD2 -0.15 0.01 0.10 -0.04 3.22 3.14 1zchA1 ARG 211 HD3 -0.24 0.02 -0.01 -0.04 3.22 2.95 1zchA1 THR 212 H -0.11 0.69 0.05 -0.55 8.28 8.36 1zchA1 THR 212 HA -0.06 0.20 0.85 -0.75 4.39 4.63 1zchA1 THR 212 HB -0.03 -0.10 0.21 -0.04 4.32 4.36 1zchA1 THR 212 HG23 -0.05 0.01 0.00 -0.04 1.22 1.14 1zchA1 ASN 213 H -0.06 0.26 -0.34 -0.55 8.53 7.84 1zchA1 ASN 213 HA -0.04 0.03 0.32 -0.75 4.76 4.33 1zchA1 ASN 213 HB2 -0.03 0.02 -0.18 -0.04 2.88 2.65 1zchA1 ASN 213 HB3 -0.02 0.14 0.09 -0.04 2.79 2.96 1zchA1 ASN 213 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.97 1zchA1 ASN 213 HD22 -0.02 0.00 0.02 -0.04 7.74 7.71 1zchA1 GLY 214 H -0.04 0.22 -0.27 -0.55 8.43 7.80 1zchA1 GLY 214 HA2 -0.02 -0.04 0.23 -0.51 4.01 3.67 1zchA1 GLY 214 HA3 -0.02 0.19 0.81 -0.51 4.01 4.49 1zchA1 LYS 215 H -0.02 0.50 -0.23 -0.55 8.42 8.11 1zchA1 LYS 215 HA -0.01 0.04 0.38 -0.75 4.32 3.97 1zchA1 LYS 215 HB2 -0.02 0.00 0.14 -0.04 1.87 1.96 1zchA1 LYS 215 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 1zchA1 LYS 215 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.38 1zchA1 LYS 215 HG3 -0.01 0.23 0.09 -0.04 1.46 1.72 1zchA1 LYS 215 HD2 -0.01 0.03 0.07 -0.04 1.69 1.74 1zchA1 LYS 215 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.60 1zchA1 LYS 215 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1zchA1 LYS 215 HE3 -0.01 0.06 0.02 -0.04 2.99 3.02 1zchA1 GLU 216 H -0.02 0.15 -0.22 -0.55 8.60 7.96 1zchA1 GLU 216 HA -0.01 0.12 0.80 -0.75 4.29 4.45 1zchA1 GLU 216 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 1zchA1 GLU 216 HB3 0.00 -0.05 -0.05 -0.04 1.99 1.85 1zchA1 GLU 216 HG2 -0.00 0.04 -0.33 -0.04 2.34 2.01 1zchA1 GLU 216 HG3 0.01 0.00 -0.05 -0.04 2.34 2.26 1zchA1 THR 217 H -0.00 0.09 0.09 -0.55 8.28 7.91 1zchA1 THR 217 HA -0.00 0.26 0.82 -0.75 4.39 4.72 1zchA1 THR 217 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 1zchA1 THR 217 HG23 -0.01 0.02 -0.25 -0.04 1.22 0.94 1zchA1 ARG 218 H 0.01 0.01 0.05 -0.55 8.46 7.98 1zchA1 ARG 218 HA 0.01 -0.02 0.42 -0.75 4.34 4.00 1zchA1 ARG 218 HB2 0.00 0.00 0.11 -0.04 1.90 1.97 1zchA1 ARG 218 HB3 0.02 0.04 0.06 -0.04 1.80 1.87 1zchA1 ARG 218 HG2 0.00 0.25 -0.14 -0.04 1.67 1.74 1zchA1 ARG 218 HG3 -0.01 -0.09 -0.02 -0.04 1.67 1.51 1zchA1 ARG 218 HD2 0.01 0.03 -0.06 -0.04 3.22 3.15 1zchA1 ARG 218 HD3 -0.02 -0.02 -0.30 -0.04 3.22 2.84 1zchA1 ASN 219 H 0.02 -0.01 0.16 -0.55 8.53 8.15 1zchA1 ASN 219 HA 0.03 0.28 0.65 -0.75 4.76 4.97 1zchA1 ASN 219 HB2 0.04 -0.15 0.34 -0.04 2.88 3.07 1zchA1 ASN 219 HB3 0.03 0.18 0.14 -0.04 2.79 3.10 1zchA1 ASN 219 HD21 0.04 0.02 0.02 -0.04 7.03 7.06 1zchA1 ASN 219 HD22 0.03 0.12 0.02 -0.04 7.74 7.87 1zchA1 TRP 220 H 0.13 0.16 0.17 -0.55 7.97 7.88 1zchA1 TRP 220 HA -0.05 0.21 0.49 -0.75 4.62 4.52 1zchA1 TRP 220 HB2 -0.41 0.11 0.06 -0.04 3.23 2.95 1zchA1 TRP 220 HB3 -0.07 -0.07 0.13 -0.04 3.23 3.17 1zchA1 TRP 220 HD1 0.06 0.08 -0.01 -0.04 7.22 7.31 1zchA1 TRP 220 HE1 0.12 0.06 -0.02 -0.04 10.20 10.31 1zchA1 TRP 220 HE3 0.17 -0.07 -0.03 -0.04 7.59 7.61 1zchA1 TRP 220 HZ2 0.09 0.04 -0.02 -0.04 7.44 7.51 1zchA1 TRP 220 HZ3 0.12 -0.00 -0.01 -0.04 7.13 7.20 1zchA1 TRP 220 HH2 0.10 0.03 -0.02 -0.04 7.19 7.26 1zchA1 SER 221 H 0.28 0.14 0.07 -0.55 8.46 8.40 1zchA1 SER 221 HA -0.35 0.10 0.37 -0.75 4.49 3.86 1zchA1 SER 221 HB2 0.03 0.07 0.03 -0.04 3.95 4.04 1zchA1 SER 221 HB3 0.23 0.04 0.09 -0.04 3.93 4.25 1zchA1 GLN 222 H -0.01 0.01 -0.46 -0.55 8.47 7.47 1zchA1 GLN 222 HA -0.04 0.10 0.38 -0.75 4.36 4.04 1zchA1 GLN 222 HB2 -0.01 0.01 0.01 -0.04 2.15 2.12 1zchA1 GLN 222 HB3 -0.02 0.08 -0.01 -0.04 2.02 2.02 1zchA1 GLN 222 HG2 -0.00 0.07 0.00 -0.04 2.40 2.43 1zchA1 GLN 222 HG3 0.01 -0.10 -0.01 -0.04 2.39 2.26 1zchA1 GLN 222 HE21 0.01 0.06 0.00 -0.04 6.97 6.99 1zchA1 GLN 222 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1zchA1 SER 223 H -0.09 0.32 -0.28 -0.55 8.46 7.86 1zchA1 SER 223 HA -0.03 0.06 0.43 -0.75 4.49 4.19 1zchA1 SER 223 HB2 -0.00 0.07 0.07 -0.04 3.95 4.05 1zchA1 SER 223 HB3 -0.15 0.07 0.20 -0.04 3.93 4.01 1zchA1 ILE 224 H -0.45 0.59 0.01 -0.55 8.25 7.85 1zchA1 ILE 224 HA -0.46 0.04 0.38 -0.75 4.18 3.39 1zchA1 ILE 224 HB -0.60 0.02 0.10 -0.04 1.89 1.37 1zchA1 ILE 224 HG12 -1.46 0.19 0.02 -0.04 1.49 0.19 1zchA1 ILE 224 HG13 -2.06 -0.05 -0.04 -0.04 1.21 -0.98 1zchA1 ILE 224 HG23 -0.32 -0.01 -0.07 -0.04 0.93 0.49 1zchA1 ILE 224 HD13 -0.46 0.00 -0.02 -0.04 0.88 0.36 1zchA1 ALA 225 H -0.17 0.57 -0.25 -0.55 8.40 8.00 1zchA1 ALA 225 HA -0.03 0.00 0.42 -0.75 4.34 3.97 1zchA1 ALA 225 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 1zchA1 SER 226 H -0.09 0.40 -0.32 -0.55 8.46 7.91 1zchA1 SER 226 HA -0.09 0.02 0.44 -0.75 4.49 4.11 1zchA1 SER 226 HB2 -0.18 -0.07 0.13 -0.04 3.95 3.79 1zchA1 SER 226 HB3 -0.10 0.05 0.15 -0.04 3.93 3.99 1zchA1 TYR 227 H -0.02 0.25 -0.45 -0.55 8.29 7.52 1zchA1 TYR 227 HA -0.06 0.19 0.96 -0.75 4.56 4.91 1zchA1 TYR 227 HB2 -0.50 0.06 0.17 -0.04 3.06 2.74 1zchA1 TYR 227 HB3 -0.19 -0.05 -0.01 -0.04 2.98 2.69 1zchA1 TYR 227 HD2 -0.26 0.15 -0.00 -0.04 7.15 7.00 1zchA1 TYR 227 HE2 -0.13 -0.02 -0.03 -0.04 6.85 6.63 1zchA1 TYR 228 H 0.01 0.55 0.17 -0.55 8.29 8.47 1zchA1 TYR 228 HA 0.11 0.20 0.65 -0.75 4.56 4.77 1zchA1 TYR 228 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 1zchA1 TYR 228 HB3 0.01 -0.05 0.16 -0.04 2.98 3.06 1zchA1 TYR 228 HD2 0.10 0.03 -0.12 -0.04 7.15 7.13 1zchA1 TYR 228 HE2 0.14 -0.02 -0.02 -0.04 6.85 6.92 1zchA1 GLU 229 H 0.09 0.26 -0.43 -0.55 8.60 7.97 1zchA1 GLU 229 HA 0.05 0.03 0.47 -0.75 4.29 4.08 1zchA1 GLU 229 HB2 0.02 -0.08 0.10 -0.04 2.09 2.09 1zchA1 GLU 229 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 1zchA1 GLU 229 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1zchA1 GLU 229 HG3 0.03 -0.00 -0.19 -0.04 2.34 2.14 1zchA1 ARG 230 H 0.12 0.31 -0.40 -0.55 8.46 7.93 1zchA1 ARG 230 HA 0.03 0.12 0.68 -0.75 4.34 4.41 1zchA1 ARG 230 HB2 0.08 0.05 -0.08 -0.04 1.90 1.90 1zchA1 ARG 230 HB3 0.05 -0.01 -0.11 -0.04 1.80 1.70 1zchA1 ARG 230 HG2 0.03 0.01 -0.04 -0.04 1.67 1.63 1zchA1 ARG 230 HG3 0.03 -0.03 -0.55 -0.04 1.67 1.07 1zchA1 ARG 230 HD2 0.03 0.03 -0.08 -0.04 3.22 3.16 1zchA1 ARG 230 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 1zchA1 LEU 231 H -0.00 0.17 0.03 -0.55 8.37 8.02 1zchA1 LEU 231 HA -0.17 0.10 0.57 -0.75 4.35 4.09 1zchA1 LEU 231 HB2 -0.07 0.03 0.08 -0.04 1.64 1.65 1zchA1 LEU 231 HB3 -0.03 0.01 0.19 -0.04 1.64 1.77 1zchA1 LEU 231 HG -0.08 -0.08 -0.35 -0.04 1.64 1.09 1zchA1 LEU 231 HD13 -0.19 0.01 -0.02 -0.04 0.93 0.68 1zchA1 LEU 231 HD23 -0.05 0.00 0.04 -0.04 0.89 0.84 1zchA1 TYR 232 H -0.20 0.36 0.08 -0.55 8.29 7.99 1zchA1 TYR 232 HA 0.03 0.07 0.30 -0.75 4.56 4.20 1zchA1 TYR 232 HB2 -0.14 0.00 0.06 -0.04 3.06 2.94 1zchA1 TYR 232 HB3 -0.02 0.11 0.09 -0.04 2.98 3.11 1zchA1 TYR 232 HD2 -0.71 0.16 -0.10 -0.04 7.15 6.45 1zchA1 TYR 232 HE2 -0.09 -0.01 -0.05 -0.04 6.85 6.66 1zchA1 TYR 233 H -0.28 0.06 -0.33 -0.55 8.29 7.18 1zchA1 TYR 233 HA 0.14 0.28 0.91 -0.75 4.56 5.14 1zchA1 TYR 233 HB2 -0.14 -0.05 0.15 -0.04 3.06 2.98 1zchA1 TYR 233 HB3 -0.38 -0.03 0.10 -0.04 2.98 2.63 1zchA1 TYR 233 HD2 0.29 0.11 -0.02 -0.04 7.15 7.49 1zchA1 TYR 233 HE2 0.21 0.04 -0.08 -0.04 6.85 6.98 1zchA1 PRO 234 HA -0.04 0.07 0.59 -0.51 4.44 4.55 1zchA1 PRO 234 HB2 0.04 -0.02 0.13 -0.04 2.28 2.39 1zchA1 PRO 234 HB3 0.02 0.08 0.11 -0.04 2.02 2.20 1zchA1 PRO 234 HG2 0.16 -0.01 -0.03 -0.04 2.03 2.11 1zchA1 PRO 234 HG3 0.10 0.07 0.04 -0.04 2.03 2.20 1zchA1 PRO 234 HD2 0.33 0.16 0.12 -0.04 3.68 4.25 1zchA1 PRO 234 HD3 0.14 0.40 -0.24 -0.04 3.65 3.91 1zchA1 HIS 235 H -0.27 0.17 -0.41 -0.55 8.41 7.35 1zchA1 HIS 235 HA -0.00 0.16 0.76 -0.75 4.63 4.79 1zchA1 HIS 235 HB2 -0.01 -0.05 0.16 -0.04 3.26 3.32 1zchA1 HIS 235 HB3 0.01 0.05 0.04 -0.04 3.20 3.26 1zchA1 HIS 235 HD2 -0.06 -0.12 -0.12 -0.04 6.97 6.63 1zchA1 HIS 235 HE1 -0.11 0.05 0.16 -0.04 7.75 7.80 1zchA1 ILE 236 H -0.24 0.29 -0.25 -0.55 8.25 7.50 1zchA1 ILE 236 HA -0.16 0.13 0.42 -0.75 4.18 3.81 1zchA1 ILE 236 HB -0.13 -0.02 0.10 -0.04 1.89 1.81 1zchA1 ILE 236 HG12 -0.23 0.16 0.10 -0.04 1.49 1.48 1zchA1 ILE 236 HG13 -0.08 0.01 0.07 -0.04 1.21 1.17 1zchA1 ILE 236 HG23 -0.14 0.01 -0.12 -0.04 0.93 0.64 1zchA1 ILE 236 HD13 -0.15 0.01 0.02 -0.04 0.88 0.72 1zchA1 ARG 237 H -0.07 0.18 -0.09 -0.55 8.46 7.92 1zchA1 ARG 237 HA -0.08 0.07 0.36 -0.75 4.34 3.94 1zchA1 ARG 237 HB2 -0.05 0.02 0.08 -0.04 1.90 1.91 1zchA1 ARG 237 HB3 -0.03 0.02 0.06 -0.04 1.80 1.81 1zchA1 ARG 237 HG2 -0.02 0.02 -0.25 -0.04 1.67 1.38 1zchA1 ARG 237 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.60 1zchA1 ARG 237 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.15 1zchA1 ARG 237 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.16 1zchA1 GLU 238 H -0.01 0.09 -0.37 -0.55 8.60 7.77 1zchA1 GLU 238 HA 0.00 0.04 0.38 -0.75 4.29 3.97 1zchA1 GLU 238 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 1zchA1 GLU 238 HB3 0.05 0.16 0.12 -0.04 1.99 2.28 1zchA1 GLU 238 HG2 0.03 0.02 -0.22 -0.04 2.34 2.13 1zchA1 GLU 238 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1zchA1 MET 239 H 0.01 0.50 -0.11 -0.55 8.47 8.32 1zchA1 MET 239 HA 0.03 -0.00 0.38 -0.75 4.52 4.17 1zchA1 MET 239 HB2 0.08 -0.03 0.10 -0.04 2.15 2.26 1zchA1 MET 239 HB3 -0.04 0.12 0.21 -0.04 2.03 2.28 1zchA1 MET 239 HG2 -0.03 0.01 -0.46 -0.04 2.63 2.11 1zchA1 MET 239 HG3 0.05 -0.05 -0.05 -0.04 2.56 2.47 1zchA1 MET 239 HE3 -0.28 0.01 -0.03 -0.04 2.10 1.76 1zchA1 LEU 240 H -0.11 0.58 -0.09 -0.55 8.37 8.20 1zchA1 LEU 240 HA -0.13 0.01 0.34 -0.75 4.35 3.81 1zchA1 LEU 240 HB2 -0.11 0.10 0.13 -0.04 1.64 1.72 1zchA1 LEU 240 HB3 -0.13 -0.06 -0.07 -0.04 1.64 1.35 1zchA1 LEU 240 HG -0.35 0.15 0.04 -0.04 1.64 1.44 1zchA1 LEU 240 HD13 -0.25 -0.04 -0.11 -0.04 0.93 0.49 1zchA1 LEU 240 HD23 -1.24 -0.01 -0.06 -0.04 0.89 -0.47 1zchA1 GLU 241 H -0.00 0.56 -0.10 -0.55 8.60 8.52 1zchA1 GLU 241 HA 0.05 0.38 0.47 -0.75 4.29 4.43 1zchA1 GLU 241 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 1zchA1 GLU 241 HB3 0.01 -0.08 0.03 -0.04 1.99 1.91 1zchA1 GLU 241 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 1zchA1 GLU 241 HG3 -0.00 0.35 0.11 -0.04 2.34 2.76 1zchA1 LYS 242 H 0.02 0.58 -0.15 -0.55 8.42 8.31 1zchA1 LYS 242 HA -0.01 -0.01 0.43 -0.75 4.32 3.98 1zchA1 LYS 242 HB2 0.01 0.00 0.14 -0.04 1.87 1.98 1zchA1 LYS 242 HB3 0.02 0.00 0.12 -0.04 1.79 1.89 1zchA1 LYS 242 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 1zchA1 LYS 242 HG3 -0.00 -0.05 0.08 -0.04 1.46 1.46 1zchA1 LYS 242 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 1zchA1 LYS 242 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1zchA1 LYS 242 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1zchA1 LYS 242 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1zchA1 GLN 243 H 0.08 0.37 -0.48 -0.55 8.47 7.89 1zchA1 GLN 243 HA 0.00 0.14 0.77 -0.75 4.36 4.51 1zchA1 GLN 243 HB2 0.31 0.06 0.07 -0.04 2.15 2.55 1zchA1 GLN 243 HB3 0.34 -0.19 0.14 -0.04 2.02 2.27 1zchA1 GLN 243 HG2 0.11 0.09 -0.04 -0.04 2.40 2.52 1zchA1 GLN 243 HG3 0.23 0.03 0.02 -0.04 2.39 2.63 1zchA1 GLN 243 HE21 0.07 0.06 -0.25 -0.04 6.97 6.81 1zchA1 GLN 243 HE22 0.17 0.52 0.14 -0.04 7.69 8.47 1zchA1 GLY 244 H -0.05 0.53 -0.46 -0.55 8.43 7.90 1zchA1 GLY 244 HA2 -0.17 0.03 0.26 -0.51 4.01 3.62 1zchA1 GLY 244 HA3 -0.60 -0.00 0.56 -0.51 4.01 3.45 1zchA1 PHE 245 H 0.19 0.59 -0.09 -0.55 8.34 8.48 1zchA1 PHE 245 HA 0.05 0.27 0.84 -0.75 4.62 5.02 1zchA1 PHE 245 HB2 -0.05 0.02 -0.07 -0.04 3.15 3.00 1zchA1 PHE 245 HB3 -0.03 -0.07 -0.14 -0.04 3.06 2.77 1zchA1 PHE 245 HD2 0.04 0.05 -0.12 -0.04 7.28 7.21 1zchA1 PHE 245 HE2 0.09 -0.05 -0.30 -0.04 7.38 7.08 1zchA1 PHE 245 HZ 0.49 0.05 -0.20 -0.04 7.32 7.62 1zchA1 LYS 246 H 0.07 0.64 0.28 -0.55 8.42 8.87 1zchA1 LYS 246 HA 0.04 0.16 0.89 -0.75 4.32 4.65 1zchA1 LYS 246 HB2 0.02 -0.05 0.03 -0.04 1.87 1.84 1zchA1 LYS 246 HB3 0.02 0.03 -0.06 -0.04 1.79 1.73 1zchA1 LYS 246 HG2 0.01 0.03 -0.20 -0.04 1.46 1.27 1zchA1 LYS 246 HG3 0.02 0.10 -0.22 -0.04 1.46 1.31 1zchA1 LYS 246 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 1zchA1 LYS 246 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1zchA1 LYS 246 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1zchA1 LYS 246 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 1zchA1 VAL 247 H 0.01 0.18 0.07 -0.55 8.24 7.95 1zchA1 VAL 247 HA 0.01 -0.04 0.64 -0.75 4.13 3.99 1zchA1 VAL 247 HB -0.00 0.01 0.11 -0.04 2.12 2.19 1zchA1 VAL 247 HG13 -0.01 0.06 -0.05 -0.04 0.97 0.93 1zchA1 VAL 247 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.84 1zchA1 GLU 248 H 0.01 -0.12 0.20 -0.55 8.60 8.14 1zchA1 GLU 248 HA 0.00 0.12 0.43 -0.75 4.29 4.09 1zchA1 GLU 248 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 1zchA1 GLU 248 HB3 0.00 0.01 0.26 -0.04 1.99 2.22 1zchA1 GLU 248 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.29 1zchA1 GLU 248 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 1zchA1 LYS 249 H -0.00 0.08 0.10 -0.55 8.42 8.05 1zchA1 LYS 249 HA -0.00 0.21 0.49 -0.75 4.32 4.26 1zchA1 LYS 249 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.93 1zchA1 LYS 249 HB3 -0.00 0.02 0.08 -0.04 1.79 1.85 1zchA1 LYS 249 HG2 -0.00 0.06 -0.02 -0.04 1.46 1.45 1zchA1 LYS 249 HG3 -0.00 0.00 0.04 -0.04 1.46 1.47 1zchA1 LYS 249 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1zchA1 LYS 249 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 1zchA1 LYS 249 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1zchA1 LYS 249 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97