============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 4 1.000 33.589 -15.781 83.090 -99.200 -91.000 PHE 15 1.000 12.639 -25.485 70.403 -99.200 -91.000 TYR 22 0.840 14.654 -7.820 78.633 -99.200 -91.000 TRP 33 1.040 34.537 -7.048 74.851 -99.200 -91.000 TRP6 33 1.020 34.085 -9.328 75.201 -99.200 -91.000 TYR 40 0.840 22.681 -17.059 63.846 -99.200 -91.000 PHE 53 1.000 29.253 -18.393 84.189 -99.200 -91.000 TRP 57 1.040 30.722 -12.809 86.630 -99.200 -91.000 TRP6 57 1.020 30.951 -10.521 86.090 -99.200 -91.000 TRP 81 1.040 35.914 -28.738 70.070 -99.200 -91.000 TRP6 81 1.020 36.233 -26.403 70.178 -99.200 -91.000 PHE 88 1.000 42.918 -25.580 70.904 -99.200 -91.000 HIS 90 0.900 37.024 -18.721 64.495 -99.200 -91.000 PHE 97 1.000 41.250 -10.609 66.523 -99.200 -91.000 TRP 108 1.040 34.630 -29.252 77.431 -99.200 -91.000 TRP6 108 1.020 35.775 -29.155 75.361 -99.200 -91.000 HIS 109 0.900 27.345 -29.839 77.714 -99.200 -91.000 TYR 120 0.840 34.012 -45.824 77.123 -99.200 -91.000 TYR 123 0.840 35.630 -36.334 76.234 -99.200 -91.000 TYR 124 0.840 41.710 -37.788 82.465 -99.200 -91.000 PHE 153 1.000 18.776 -34.719 77.244 -99.200 -91.000 PHE 159 1.000 17.656 -35.408 64.465 -99.200 -91.000 TYR 166 0.840 23.559 -41.018 79.237 -99.200 -91.000 PHE 168 1.000 30.334 -47.139 79.854 -99.200 -91.000 PHE 176 1.000 40.318 -32.831 82.143 -99.200 -91.000 PHE 178 1.000 35.324 -35.941 90.357 -99.200 -91.000 TYR 184 0.840 36.832 -25.886 90.453 -99.200 -91.000 PHE 185 1.000 30.194 -33.692 86.245 -99.200 -91.000 HIS 199 0.900 20.606 -29.998 69.744 -99.200 -91.000 PHE 208 1.000 24.403 -27.983 82.092 -99.200 -91.000 TYR 212 0.840 28.523 -25.046 82.742 -99.200 -91.000 PHE 213 1.000 28.046 -16.676 89.512 -99.200 -91.000 PHE 216 1.000 33.973 -17.872 87.698 -99.200 -91.000 PHE 217 1.000 30.721 -15.790 94.023 -99.200 -91.000 HIS 221 0.900 34.716 -31.023 91.354 -99.200 -91.000 TYR 237 0.840 14.243 -15.583 84.346 -99.200 -91.000 HIS 241 0.900 14.743 -5.429 82.373 -99.200 -91.000 TYR 248 0.840 19.936 -3.706 72.912 -99.200 -91.000 PHE 253 1.000 12.157 2.439 63.786 -99.200 -91.000 TYR 260 0.840 11.074 7.895 63.821 -99.200 -91.000 PHE 263 1.000 12.779 3.966 68.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmbB1 VAL 2 HA -0.13 0.04 0.34 -0.75 4.13 3.63 1zmbB1 VAL 2 HB -0.22 0.01 0.21 -0.04 2.12 2.08 1zmbB1 VAL 2 HG13 -0.93 -0.02 -0.23 -0.04 0.97 -0.25 1zmbB1 VAL 2 HG23 -0.18 -0.02 0.07 -0.04 0.95 0.78 1zmbB1 LYS 3 H -0.10 0.59 0.33 -0.55 8.42 8.68 1zmbB1 LYS 3 HA -0.02 0.22 0.96 -0.75 4.32 4.73 1zmbB1 LYS 3 HB2 0.10 -0.00 0.19 -0.04 1.87 2.12 1zmbB1 LYS 3 HB3 0.12 -0.02 0.06 -0.04 1.79 1.91 1zmbB1 LYS 3 HG2 0.58 -0.05 0.02 -0.04 1.46 1.97 1zmbB1 LYS 3 HG3 0.19 0.08 0.07 -0.04 1.46 1.76 1zmbB1 LYS 3 HD2 0.14 0.05 -0.28 -0.04 1.69 1.55 1zmbB1 LYS 3 HD3 0.37 -0.06 -0.01 -0.04 1.68 1.94 1zmbB1 LYS 3 HE2 0.13 0.04 -0.03 -0.04 2.99 3.09 1zmbB1 LYS 3 HE3 0.15 -0.04 -0.03 -0.04 2.99 3.02 1zmbB1 SER 4 H -0.09 0.40 0.12 -0.55 8.46 8.34 1zmbB1 SER 4 HA -0.06 0.32 0.93 -0.75 4.49 4.93 1zmbB1 SER 4 HB2 0.31 0.02 -0.13 -0.04 3.95 4.11 1zmbB1 SER 4 HB3 0.20 0.05 -0.14 -0.04 3.93 4.00 1zmbB1 PHE 5 H 0.20 0.71 0.38 -0.55 8.34 9.08 1zmbB1 PHE 5 HA -0.03 0.27 1.04 -0.75 4.62 5.15 1zmbB1 PHE 5 HB2 -0.13 0.01 0.14 -0.04 3.15 3.12 1zmbB1 PHE 5 HB3 -0.17 -0.05 -0.05 -0.04 3.06 2.75 1zmbB1 PHE 5 HD2 -0.25 0.05 -0.25 -0.04 7.28 6.79 1zmbB1 PHE 5 HE2 -0.73 0.02 -0.14 -0.04 7.38 6.49 1zmbB1 PHE 5 HZ -0.07 0.01 -0.13 -0.04 7.32 7.09 1zmbB1 LEU 6 H 0.04 0.42 0.25 -0.55 8.37 8.53 1zmbB1 LEU 6 HA 0.07 0.21 0.56 -0.75 4.35 4.44 1zmbB1 LEU 6 HB2 0.04 0.03 0.06 -0.04 1.64 1.72 1zmbB1 LEU 6 HB3 0.04 -0.02 0.15 -0.04 1.64 1.77 1zmbB1 LEU 6 HG 0.04 0.04 -0.03 -0.04 1.64 1.65 1zmbB1 LEU 6 HD13 0.05 0.04 0.02 -0.04 0.93 1.00 1zmbB1 LEU 6 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1zmbB1 LEU 8 HA -0.12 -0.04 0.14 -0.75 4.35 3.59 1zmbB1 LEU 8 HB2 0.12 -0.04 -0.07 -0.04 1.64 1.61 1zmbB1 LEU 8 HB3 -0.64 -0.10 -0.02 -0.04 1.64 0.83 1zmbB1 LEU 8 HG 0.03 0.06 -0.59 -0.04 1.64 1.10 1zmbB1 LEU 8 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 1zmbB1 LEU 8 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.91 1zmbB1 GLY 9 H -0.55 0.18 0.17 -0.55 8.43 7.69 1zmbB1 GLY 9 HA2 -1.30 -0.13 0.18 -0.51 4.01 2.25 1zmbB1 GLY 9 HA3 -0.63 0.35 0.99 -0.51 4.01 4.21 1zmbB1 GLN 10 H -0.17 0.44 0.42 -0.55 8.47 8.62 1zmbB1 GLN 10 HA 0.12 0.41 0.70 -0.75 4.36 4.83 1zmbB1 GLN 10 HB2 0.02 -0.06 0.32 -0.04 2.15 2.38 1zmbB1 GLN 10 HB3 0.10 -0.22 0.25 -0.04 2.02 2.11 1zmbB1 GLN 10 HG2 0.11 -0.17 0.22 -0.04 2.40 2.53 1zmbB1 GLN 10 HG3 0.13 0.38 0.12 -0.04 2.39 2.98 1zmbB1 GLN 10 HE21 0.09 -0.10 0.11 -0.04 6.97 7.03 1zmbB1 GLN 10 HE22 0.10 0.02 0.12 -0.04 7.69 7.89 1zmbB1 SER 11 H 0.10 -0.05 0.19 -0.55 8.46 8.15 1zmbB1 SER 11 HA -0.01 0.25 0.26 -0.75 4.49 4.23 1zmbB1 SER 11 HB2 -0.14 0.09 -0.04 -0.04 3.95 3.81 1zmbB1 SER 11 HB3 0.06 -0.06 0.12 -0.04 3.93 4.01 1zmbB1 ASN 12 H 0.12 -0.05 -0.26 -0.55 8.53 7.79 1zmbB1 ASN 12 HA -0.02 0.05 0.37 -0.75 4.76 4.41 1zmbB1 ASN 12 HB2 0.21 -0.06 0.05 -0.04 2.88 3.04 1zmbB1 ASN 12 HB3 -0.20 0.10 0.09 -0.04 2.79 2.74 1zmbB1 ASN 12 HD21 0.24 0.25 0.19 -0.04 7.03 7.67 1zmbB1 ASN 12 HD22 0.25 -0.03 0.06 -0.04 7.74 7.98 1zmbB1 ALA 14 HA -0.04 -0.06 0.26 -0.75 4.34 3.75 1zmbB1 ALA 14 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.35 1zmbB1 GLY 15 H -0.09 0.28 -0.77 -0.55 8.43 7.31 1zmbB1 GLY 15 HA2 -0.10 -0.11 0.36 -0.51 4.01 3.66 1zmbB1 GLY 15 HA3 -0.08 0.11 0.27 -0.51 4.01 3.80 1zmbB1 ARG 16 H -0.16 0.10 0.12 -0.55 8.46 7.97 1zmbB1 ARG 16 HA -0.18 0.26 0.82 -0.75 4.34 4.49 1zmbB1 ARG 16 HB2 -0.50 -0.07 -0.09 -0.04 1.90 1.20 1zmbB1 ARG 16 HB3 -0.40 -0.10 0.02 -0.04 1.80 1.28 1zmbB1 ARG 16 HG2 -1.36 -0.15 -0.11 -0.04 1.67 0.00 1zmbB1 ARG 16 HG3 -0.36 0.07 -0.03 -0.04 1.67 1.31 1zmbB1 ARG 16 HD2 -0.19 0.21 -0.09 -0.04 3.22 3.10 1zmbB1 ARG 16 HD3 -0.29 0.07 -0.53 -0.04 3.22 2.43 1zmbB1 GLY 17 H -0.14 0.37 0.07 -0.55 8.43 8.18 1zmbB1 GLY 17 HA2 -0.37 -0.06 0.47 -0.51 4.01 3.54 1zmbB1 GLY 17 HA3 -0.15 0.04 0.24 -0.51 4.01 3.63 1zmbB1 PHE 18 H -0.40 -0.03 0.23 -0.55 8.34 7.58 1zmbB1 PHE 18 HA -0.04 0.22 0.53 -0.75 4.62 4.58 1zmbB1 PHE 18 HB2 -0.03 -0.08 0.22 -0.04 3.15 3.22 1zmbB1 PHE 18 HB3 -0.03 0.04 0.07 -0.04 3.06 3.10 1zmbB1 PHE 18 HD2 -0.03 0.06 0.04 -0.04 7.28 7.30 1zmbB1 PHE 18 HE2 -0.04 0.02 0.06 -0.04 7.38 7.38 1zmbB1 PHE 18 HZ -0.03 -0.07 0.06 -0.04 7.32 7.24 1zmbB1 ILE 19 H 0.10 0.29 0.21 -0.55 8.25 8.30 1zmbB1 ILE 19 HA 0.01 0.03 0.24 -0.75 4.18 3.71 1zmbB1 ILE 19 HB -0.02 0.12 0.05 -0.04 1.89 2.00 1zmbB1 ILE 19 HG12 0.00 0.12 -0.03 -0.04 1.49 1.55 1zmbB1 ILE 19 HG13 0.03 -0.18 0.01 -0.04 1.21 1.03 1zmbB1 ILE 19 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1zmbB1 ILE 19 HD13 -0.01 0.03 -0.38 -0.04 0.88 0.48 1zmbB1 ASN 20 H 0.07 -0.03 -0.46 -0.55 8.53 7.56 1zmbB1 ASN 20 HA -0.01 0.28 0.65 -0.75 4.76 4.93 1zmbB1 ASN 20 HB2 -0.01 0.05 0.12 -0.04 2.88 3.00 1zmbB1 ASN 20 HB3 -0.01 0.02 0.02 -0.04 2.79 2.78 1zmbB1 ASN 20 HD21 -0.10 -0.04 -0.03 -0.04 7.03 6.82 1zmbB1 ASN 20 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1zmbB1 GLU 21 H 0.05 0.39 -0.25 -0.55 8.60 8.24 1zmbB1 GLU 21 HA 0.02 0.23 0.86 -0.75 4.29 4.65 1zmbB1 GLU 21 HB2 0.07 0.04 0.13 -0.04 2.09 2.29 1zmbB1 GLU 21 HB3 0.04 -0.08 0.14 -0.04 1.99 2.04 1zmbB1 GLU 21 HG2 0.06 0.09 -0.02 -0.04 2.34 2.44 1zmbB1 GLU 21 HG3 0.13 -0.04 -0.12 -0.04 2.34 2.27 1zmbB1 VAL 22 H -0.02 0.35 -0.16 -0.55 8.24 7.85 1zmbB1 VAL 22 HA -0.06 0.14 0.73 -0.75 4.13 4.19 1zmbB1 VAL 22 HB -0.01 -0.26 -0.31 -0.04 2.12 1.49 1zmbB1 VAL 22 HG13 -0.05 0.07 -0.17 -0.04 0.97 0.79 1zmbB1 VAL 22 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 1zmbB1 PRO 23 HA -0.17 0.15 0.30 -0.51 4.44 4.21 1zmbB1 PRO 23 HB2 -0.45 0.12 0.05 -0.04 2.28 1.96 1zmbB1 PRO 23 HB3 -0.28 0.01 0.04 -0.04 2.02 1.75 1zmbB1 PRO 23 HG2 -1.53 0.05 0.02 -0.04 2.03 0.52 1zmbB1 PRO 23 HG3 -1.09 0.01 0.02 -0.04 2.03 0.93 1zmbB1 PRO 23 HD2 -0.23 0.01 0.15 -0.04 3.68 3.57 1zmbB1 PRO 23 HD3 -0.20 0.12 0.08 -0.04 3.65 3.60 1zmbB1 ILE 25 HA -0.17 -0.06 0.08 -0.75 4.18 3.28 1zmbB1 ILE 25 HB -0.07 -0.05 0.16 -0.04 1.89 1.89 1zmbB1 ILE 25 HG12 0.11 0.02 -0.17 -0.04 1.49 1.41 1zmbB1 ILE 25 HG13 -0.03 0.13 0.27 -0.04 1.21 1.53 1zmbB1 ILE 25 HG23 0.01 0.00 -0.19 -0.04 0.93 0.71 1zmbB1 ILE 25 HD13 0.07 -0.04 -0.15 -0.04 0.88 0.73 1zmbB1 TYR 26 H 0.02 0.16 0.00 -0.55 8.29 7.93 1zmbB1 TYR 26 HA -0.06 0.23 0.86 -0.75 4.56 4.84 1zmbB1 TYR 26 HB2 -0.23 -0.11 0.11 -0.04 3.06 2.79 1zmbB1 TYR 26 HB3 -0.05 0.06 0.04 -0.04 2.98 2.99 1zmbB1 TYR 26 HD2 -0.15 0.02 0.04 -0.04 7.15 7.02 1zmbB1 TYR 26 HE2 0.12 0.03 0.01 -0.04 6.85 6.97 1zmbB1 ASN 27 H 0.00 0.39 -0.05 -0.55 8.53 8.33 1zmbB1 ASN 27 HA 0.05 0.13 0.96 -0.75 4.76 5.15 1zmbB1 ASN 27 HB2 0.05 0.03 -0.17 -0.04 2.88 2.75 1zmbB1 ASN 27 HB3 0.01 0.05 0.10 -0.04 2.79 2.91 1zmbB1 ASN 27 HD21 0.04 0.07 -0.06 -0.04 7.03 7.03 1zmbB1 ASN 27 HD22 0.04 0.00 -0.06 -0.04 7.74 7.67 1zmbB1 GLU 28 H -0.01 0.13 0.09 -0.55 8.60 8.26 1zmbB1 GLU 28 HA -0.10 0.17 0.34 -0.75 4.29 3.95 1zmbB1 GLU 28 HB2 -0.05 0.05 0.08 -0.04 2.09 2.14 1zmbB1 GLU 28 HB3 -0.05 -0.09 0.06 -0.04 1.99 1.87 1zmbB1 GLU 28 HG2 0.01 -0.06 0.04 -0.04 2.34 2.28 1zmbB1 GLU 28 HG3 -0.00 0.14 -0.30 -0.04 2.34 2.13 1zmbB1 ARG 29 H 0.00 -0.06 -0.61 -0.55 8.46 7.25 1zmbB1 ARG 29 HA -0.00 0.18 0.67 -0.75 4.34 4.43 1zmbB1 ARG 29 HB2 0.03 -0.14 0.01 -0.04 1.90 1.77 1zmbB1 ARG 29 HB3 0.08 0.02 0.00 -0.04 1.80 1.86 1zmbB1 ARG 29 HG2 0.12 0.37 0.13 -0.04 1.67 2.25 1zmbB1 ARG 29 HG3 0.04 -0.05 -0.01 -0.04 1.67 1.61 1zmbB1 ARG 29 HD2 0.04 0.16 -0.11 -0.04 3.22 3.28 1zmbB1 ARG 29 HD3 0.03 -0.17 -0.04 -0.04 3.22 3.00 1zmbB1 ILE 30 H -0.03 0.54 -0.21 -0.55 8.25 8.00 1zmbB1 ILE 30 HA -0.10 0.19 0.98 -0.75 4.18 4.49 1zmbB1 ILE 30 HB -0.03 0.04 0.13 -0.04 1.89 1.98 1zmbB1 ILE 30 HG12 -0.04 0.07 -0.13 -0.04 1.49 1.36 1zmbB1 ILE 30 HG13 0.00 -0.15 -0.22 -0.04 1.21 0.80 1zmbB1 ILE 30 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.73 1zmbB1 ILE 30 HD13 -0.02 -0.02 -0.26 -0.04 0.88 0.54 1zmbB1 GLN 31 H -0.13 0.76 0.25 -0.55 8.47 8.80 1zmbB1 GLN 31 HA 0.03 0.29 0.81 -0.75 4.36 4.74 1zmbB1 GLN 31 HB2 -0.17 -0.01 -0.05 -0.04 2.15 1.88 1zmbB1 GLN 31 HB3 0.23 -0.02 0.09 -0.04 2.02 2.29 1zmbB1 GLN 31 HG2 0.02 0.02 -0.09 -0.04 2.40 2.31 1zmbB1 GLN 31 HG3 -0.05 -0.04 -0.66 -0.04 2.39 1.59 1zmbB1 GLN 31 HE21 0.05 -0.04 -0.09 -0.04 6.97 6.85 1zmbB1 GLN 31 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.56 1zmbB1 LEU 33 HA -0.39 0.06 0.20 -0.75 4.35 3.47 1zmbB1 LEU 33 HB2 -0.61 0.04 -0.04 -0.04 1.64 0.99 1zmbB1 LEU 33 HB3 -0.17 -0.08 0.16 -0.04 1.64 1.51 1zmbB1 LEU 33 HG -0.32 -0.23 -0.41 -0.04 1.64 0.64 1zmbB1 LEU 33 HD13 -0.93 0.11 -0.61 -0.04 0.93 -0.54 1zmbB1 LEU 33 HD23 -0.23 -0.01 -0.13 -0.04 0.89 0.47 1zmbB1 ARG 34 H -0.15 0.65 0.17 -0.55 8.46 8.57 1zmbB1 ARG 34 HA -0.07 0.12 0.91 -0.75 4.34 4.55 1zmbB1 ARG 34 HB2 -0.04 0.01 0.07 -0.04 1.90 1.90 1zmbB1 ARG 34 HB3 -0.04 -0.06 -0.05 -0.04 1.80 1.60 1zmbB1 ARG 34 HG2 -0.00 0.07 -0.14 -0.04 1.67 1.56 1zmbB1 ARG 34 HG3 -0.00 -0.05 -0.03 -0.04 1.67 1.54 1zmbB1 ARG 34 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1zmbB1 ARG 34 HD3 -0.02 -0.09 0.06 -0.04 3.22 3.12 1zmbB1 ASN 35 H -0.10 0.18 0.08 -0.55 8.53 8.15 1zmbB1 ASN 35 HA -0.17 0.00 0.31 -0.75 4.76 4.14 1zmbB1 ASN 35 HB2 -0.13 -0.02 0.13 -0.04 2.88 2.82 1zmbB1 ASN 35 HB3 -0.08 -0.02 0.07 -0.04 2.79 2.71 1zmbB1 ASN 35 HD21 -0.05 -0.00 -0.06 -0.04 7.03 6.88 1zmbB1 ASN 35 HD22 -0.05 -0.04 -0.04 -0.04 7.74 7.57 1zmbB1 GLY 36 H -0.29 0.11 -0.29 -0.55 8.43 7.41 1zmbB1 GLY 36 HA2 -0.42 0.01 0.21 -0.51 4.01 3.30 1zmbB1 GLY 36 HA3 -0.45 0.08 0.45 -0.51 4.01 3.57 1zmbB1 ARG 37 H -0.24 0.45 -0.42 -0.55 8.46 7.70 1zmbB1 ARG 37 HA -0.43 0.30 0.90 -0.75 4.34 4.36 1zmbB1 ARG 37 HB2 -0.06 -0.05 0.10 -0.04 1.90 1.86 1zmbB1 ARG 37 HB3 -0.09 0.02 -0.07 -0.04 1.80 1.62 1zmbB1 ARG 37 HG2 -0.12 0.13 -0.03 -0.04 1.67 1.62 1zmbB1 ARG 37 HG3 -0.06 0.00 -0.11 -0.04 1.67 1.46 1zmbB1 ARG 37 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1zmbB1 ARG 37 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1zmbB1 TRP 38 H -0.05 0.14 0.11 -0.55 7.97 7.62 1zmbB1 TRP 38 HA -0.00 0.16 0.71 -0.75 4.62 4.74 1zmbB1 TRP 38 HB2 0.01 -0.04 0.08 -0.04 3.23 3.23 1zmbB1 TRP 38 HB3 -0.00 0.01 -0.02 -0.04 3.23 3.17 1zmbB1 TRP 38 HD1 0.02 -0.03 0.04 -0.04 7.22 7.20 1zmbB1 TRP 38 HE1 0.02 0.20 -0.18 -0.04 10.20 10.19 1zmbB1 TRP 38 HE3 -0.01 -0.04 -0.28 -0.04 7.59 7.22 1zmbB1 TRP 38 HZ2 0.01 0.06 -0.17 -0.04 7.44 7.29 1zmbB1 TRP 38 HZ3 -0.01 0.25 -0.51 -0.04 7.13 6.82 1zmbB1 TRP 38 HH2 0.00 -0.07 -0.39 -0.04 7.19 6.69 1zmbB1 GLN 39 H 0.26 0.35 0.17 -0.55 8.47 8.70 1zmbB1 GLN 39 HA 0.10 0.17 0.60 -0.75 4.36 4.48 1zmbB1 GLN 39 HB2 0.05 0.00 -0.12 -0.04 2.15 2.04 1zmbB1 GLN 39 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 1zmbB1 GLN 39 HG2 0.04 -0.02 -0.01 -0.04 2.40 2.37 1zmbB1 GLN 39 HG3 0.07 -0.02 0.06 -0.04 2.39 2.47 1zmbB1 GLN 39 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.94 1zmbB1 GLN 39 HE22 0.06 -0.05 0.02 -0.04 7.69 7.68 1zmbB1 THR 42 HA 0.01 -0.04 0.21 -0.75 4.39 3.81 1zmbB1 THR 42 HB 0.05 -0.01 0.03 -0.04 4.32 4.34 1zmbB1 THR 42 HG23 0.05 0.04 -0.14 -0.04 1.22 1.12 1zmbB1 GLU 43 H -0.03 0.08 0.02 -0.55 8.60 8.12 1zmbB1 GLU 43 HA -0.02 -0.08 0.16 -0.75 4.29 3.59 1zmbB1 GLU 43 HB2 -0.04 0.02 -0.04 -0.04 2.09 1.99 1zmbB1 GLU 43 HB3 -0.02 -0.06 -0.06 -0.04 1.99 1.81 1zmbB1 GLU 43 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 1zmbB1 GLU 43 HG3 -0.05 0.15 0.04 -0.04 2.34 2.45 1zmbB1 PRO 44 HA 0.00 -0.02 0.28 -0.51 4.44 4.20 1zmbB1 PRO 44 HB2 0.06 0.00 -0.10 -0.04 2.28 2.19 1zmbB1 PRO 44 HB3 0.12 -0.03 -0.29 -0.04 2.02 1.77 1zmbB1 PRO 44 HG2 0.04 0.02 0.02 -0.04 2.03 2.06 1zmbB1 PRO 44 HG3 0.04 0.02 -0.03 -0.04 2.03 2.01 1zmbB1 PRO 44 HD2 -0.13 0.08 0.10 -0.04 3.68 3.69 1zmbB1 PRO 44 HD3 -0.05 0.11 0.46 -0.04 3.65 4.13 1zmbB1 ILE 45 H 0.00 0.05 0.09 -0.55 8.25 7.84 1zmbB1 ILE 45 HA 0.01 0.34 0.49 -0.75 4.18 4.27 1zmbB1 ILE 45 HB -0.01 -0.14 0.08 -0.04 1.89 1.78 1zmbB1 ILE 45 HG12 -0.00 0.23 -0.19 -0.04 1.49 1.49 1zmbB1 ILE 45 HG13 -0.02 -0.14 -0.08 -0.04 1.21 0.93 1zmbB1 ILE 45 HG23 0.01 0.02 -0.19 -0.04 0.93 0.74 1zmbB1 ILE 45 HD13 -0.03 -0.04 -0.14 -0.04 0.88 0.63 1zmbB1 ASN 46 H 0.02 0.12 0.00 -0.55 8.53 8.13 1zmbB1 ASN 46 HA 0.05 0.22 0.67 -0.75 4.76 4.94 1zmbB1 ASN 46 HB2 -0.00 -0.04 0.10 -0.04 2.88 2.90 1zmbB1 ASN 46 HB3 -0.00 0.14 0.35 -0.04 2.79 3.23 1zmbB1 ASN 46 HD21 0.03 0.49 0.07 -0.04 7.03 7.58 1zmbB1 ASN 46 HD22 0.01 -0.19 0.04 -0.04 7.74 7.55 1zmbB1 TYR 47 H 0.16 0.41 -0.18 -0.55 8.29 8.13 1zmbB1 TYR 47 HA -0.02 0.04 0.48 -0.75 4.56 4.30 1zmbB1 TYR 47 HB2 -0.01 0.17 -0.04 -0.04 3.06 3.14 1zmbB1 TYR 47 HB3 -0.02 0.01 0.15 -0.04 2.98 3.08 1zmbB1 TYR 47 HD2 -0.02 -0.01 -0.02 -0.04 7.15 7.06 1zmbB1 TYR 47 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1zmbB1 ASP 48 H -0.05 0.44 0.10 -0.55 8.40 8.34 1zmbB1 ASP 48 HA -0.09 0.17 0.56 -0.75 4.63 4.52 1zmbB1 ASP 48 HB2 -0.06 -0.11 0.15 -0.04 2.71 2.65 1zmbB1 ASP 48 HB3 -0.02 0.21 0.06 -0.04 2.70 2.92 1zmbB1 ARG 49 H -0.27 0.22 0.01 -0.55 8.46 7.87 1zmbB1 ARG 49 HA -0.22 0.24 0.72 -0.75 4.34 4.32 1zmbB1 ARG 49 HB2 -0.13 -0.05 -0.00 -0.04 1.90 1.67 1zmbB1 ARG 49 HB3 -0.12 -0.01 0.07 -0.04 1.80 1.70 1zmbB1 ARG 49 HG2 -0.09 -0.05 -0.59 -0.04 1.67 0.90 1zmbB1 ARG 49 HG3 -0.07 -0.09 -0.08 -0.04 1.67 1.39 1zmbB1 ARG 49 HD2 -0.07 -0.06 0.04 -0.04 3.22 3.09 1zmbB1 ARG 49 HD3 -0.10 0.26 0.17 -0.04 3.22 3.50 1zmbB1 PRO 50 HA -0.27 0.18 0.42 -0.51 4.44 4.27 1zmbB1 PRO 50 HB2 -0.01 0.04 0.07 -0.04 2.28 2.34 1zmbB1 PRO 50 HB3 -0.06 0.06 0.11 -0.04 2.02 2.09 1zmbB1 PRO 50 HG2 -0.06 -0.00 -0.02 -0.04 2.03 1.90 1zmbB1 PRO 50 HG3 -0.06 0.04 0.05 -0.04 2.03 2.03 1zmbB1 PRO 50 HD2 -0.13 0.04 0.21 -0.04 3.68 3.77 1zmbB1 PRO 50 HD3 -0.16 0.19 0.15 -0.04 3.65 3.78 1zmbB1 VAL 51 H -0.11 -0.08 -0.72 -0.55 8.24 6.78 1zmbB1 VAL 51 HA 0.02 0.27 0.85 -0.75 4.13 4.52 1zmbB1 VAL 51 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 1zmbB1 VAL 51 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1zmbB1 VAL 51 HG23 -0.07 -0.02 -0.12 -0.04 0.95 0.70 1zmbB1 SER 52 H -0.06 0.43 -0.15 -0.55 8.46 8.14 1zmbB1 SER 52 HA -0.05 0.06 0.43 -0.75 4.49 4.17 1zmbB1 SER 52 HB2 0.23 0.02 0.08 -0.04 3.95 4.24 1zmbB1 SER 52 HB3 0.07 0.13 -0.04 -0.04 3.93 4.05 1zmbB1 GLY 53 H -0.04 0.50 0.00 -0.55 8.43 8.35 1zmbB1 GLY 53 HA2 0.02 0.18 0.73 -0.51 4.01 4.43 1zmbB1 GLY 53 HA3 -0.00 0.10 0.26 -0.51 4.01 3.86 1zmbB1 ILE 54 H -0.04 0.59 0.05 -0.55 8.25 8.30 1zmbB1 ILE 54 HA -0.03 0.11 0.43 -0.75 4.18 3.94 1zmbB1 ILE 54 HB -0.06 -0.28 -0.00 -0.04 1.89 1.51 1zmbB1 ILE 54 HG12 -0.02 0.01 -0.44 -0.04 1.49 1.00 1zmbB1 ILE 54 HG13 -0.02 -0.04 -0.23 -0.04 1.21 0.88 1zmbB1 ILE 54 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.68 1zmbB1 ILE 54 HD13 -0.03 0.06 -0.10 -0.04 0.88 0.78 1zmbB1 SER 55 H -0.04 0.18 0.23 -0.55 8.46 8.28 1zmbB1 SER 55 HA -0.07 0.13 0.83 -0.75 4.49 4.62 1zmbB1 SER 55 HB2 -0.05 0.35 -0.04 -0.04 3.95 4.17 1zmbB1 SER 55 HB3 -0.06 -0.03 0.07 -0.04 3.93 3.87 1zmbB1 LEU 56 H -0.13 0.28 0.16 -0.55 8.37 8.13 1zmbB1 LEU 56 HA -0.03 0.31 0.60 -0.75 4.35 4.48 1zmbB1 LEU 56 HB2 -0.24 -0.03 -0.05 -0.04 1.64 1.28 1zmbB1 LEU 56 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.64 1zmbB1 LEU 56 HG -0.34 -0.04 0.03 -0.04 1.64 1.25 1zmbB1 LEU 56 HD13 -0.90 0.03 -0.37 -0.04 0.93 -0.35 1zmbB1 LEU 56 HD23 -0.65 0.03 -0.08 -0.04 0.89 0.15 1zmbB1 ALA 57 H -0.15 0.08 -0.21 -0.55 8.40 7.58 1zmbB1 ALA 57 HA -0.19 0.12 0.39 -0.75 4.34 3.91 1zmbB1 ALA 57 HB3 -0.15 0.06 -0.02 -0.04 1.41 1.25 1zmbB1 GLY 58 H -0.05 0.16 -0.58 -0.55 8.43 7.42 1zmbB1 GLY 58 HA2 -0.03 0.20 0.43 -0.51 4.01 4.11 1zmbB1 GLY 58 HA3 -0.02 0.09 0.26 -0.51 4.01 3.83 1zmbB1 SER 59 H 0.01 0.17 -0.04 -0.55 8.46 8.07 1zmbB1 SER 59 HA -0.00 0.11 0.39 -0.75 4.49 4.24 1zmbB1 SER 59 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.97 1zmbB1 SER 59 HB3 0.05 -0.03 0.15 -0.04 3.93 4.06 1zmbB1 PHE 60 H 0.10 0.28 -0.40 -0.55 8.34 7.76 1zmbB1 PHE 60 HA -0.05 0.06 0.24 -0.75 4.62 4.11 1zmbB1 PHE 60 HB2 -0.12 0.04 0.10 -0.04 3.15 3.14 1zmbB1 PHE 60 HB3 -0.19 0.04 0.06 -0.04 3.06 2.93 1zmbB1 PHE 60 HD2 -0.16 0.03 -0.20 -0.04 7.28 6.91 1zmbB1 PHE 60 HE2 -0.85 0.06 -0.30 -0.04 7.38 6.25 1zmbB1 PHE 60 HZ -0.79 0.06 -0.13 -0.04 7.32 6.42 1zmbB1 ALA 61 H 0.03 0.43 -0.33 -0.55 8.40 7.99 1zmbB1 ALA 61 HA -0.22 0.06 0.45 -0.75 4.34 3.87 1zmbB1 ALA 61 HB3 -0.09 0.05 0.07 -0.04 1.41 1.40 1zmbB1 ASP 62 H -0.07 0.45 -0.16 -0.55 8.40 8.07 1zmbB1 ASP 62 HA -0.03 0.05 0.35 -0.75 4.63 4.24 1zmbB1 ASP 62 HB2 -0.01 0.11 0.07 -0.04 2.71 2.84 1zmbB1 ASP 62 HB3 -0.06 -0.00 0.06 -0.04 2.70 2.65 1zmbB1 ALA 63 H -0.25 0.60 -0.25 -0.55 8.40 7.96 1zmbB1 ALA 63 HA -0.30 0.02 0.40 -0.75 4.34 3.70 1zmbB1 ALA 63 HB3 -0.48 0.01 0.03 -0.04 1.41 0.92 1zmbB1 TRP 64 H -0.46 0.32 -0.39 -0.55 7.97 6.89 1zmbB1 TRP 64 HA -0.98 0.02 0.45 -0.75 4.62 3.35 1zmbB1 TRP 64 HB2 -0.85 0.07 0.10 -0.04 3.23 2.51 1zmbB1 TRP 64 HB3 -0.41 0.12 0.15 -0.04 3.23 3.05 1zmbB1 TRP 64 HD1 0.29 -0.03 -0.05 -0.04 7.22 7.40 1zmbB1 TRP 64 HE1 0.54 0.01 -0.06 -0.04 10.20 10.65 1zmbB1 TRP 64 HE3 -0.11 0.09 -0.52 -0.04 7.59 7.02 1zmbB1 TRP 64 HZ2 0.20 -0.01 -0.06 -0.04 7.44 7.53 1zmbB1 TRP 64 HZ3 -0.02 0.20 -0.31 -0.04 7.13 6.96 1zmbB1 TRP 64 HH2 0.04 -0.08 -0.32 -0.04 7.19 6.79 1zmbB1 SER 65 H 0.07 0.55 -0.19 -0.55 8.46 8.35 1zmbB1 SER 65 HA 0.19 0.17 0.37 -0.75 4.49 4.46 1zmbB1 SER 65 HB2 0.09 -0.05 0.01 -0.04 3.95 3.96 1zmbB1 SER 65 HB3 0.21 0.02 0.02 -0.04 3.93 4.13 1zmbB1 GLN 66 H -0.19 0.26 -0.61 -0.55 8.47 7.38 1zmbB1 GLN 66 HA -0.10 0.09 0.54 -0.75 4.36 4.14 1zmbB1 GLN 66 HB2 -0.19 0.13 0.06 -0.04 2.15 2.10 1zmbB1 GLN 66 HB3 -0.12 -0.08 0.02 -0.04 2.02 1.79 1zmbB1 GLN 66 HG2 -0.07 -0.03 -0.02 -0.04 2.40 2.24 1zmbB1 GLN 66 HG3 -0.09 0.25 0.01 -0.04 2.39 2.51 1zmbB1 GLN 66 HE21 -0.09 -0.06 -0.08 -0.04 6.97 6.69 1zmbB1 GLN 66 HE22 -0.12 0.03 -0.04 -0.04 7.69 7.52 1zmbB1 LYS 67 H -0.33 0.36 -0.34 -0.55 8.42 7.55 1zmbB1 LYS 67 HA -0.19 0.08 0.72 -0.75 4.32 4.18 1zmbB1 LYS 67 HB2 -0.32 0.14 0.10 -0.04 1.87 1.75 1zmbB1 LYS 67 HB3 -0.36 -0.04 0.11 -0.04 1.79 1.46 1zmbB1 LYS 67 HG2 -0.25 -0.02 -0.12 -0.04 1.46 1.03 1zmbB1 LYS 67 HG3 -0.39 -0.01 -0.02 -0.04 1.46 0.99 1zmbB1 LYS 67 HD2 -0.65 0.00 0.03 -0.04 1.69 1.03 1zmbB1 LYS 67 HD3 -0.19 0.01 0.06 -0.04 1.68 1.52 1zmbB1 LYS 67 HE2 -0.27 -0.02 -0.04 -0.04 2.99 2.63 1zmbB1 LYS 67 HE3 -0.08 -0.04 -0.01 -0.04 2.99 2.81 1zmbB1 ASN 68 H -0.34 0.24 -0.64 -0.55 8.53 7.25 1zmbB1 ASN 68 HA -0.24 0.04 0.67 -0.75 4.76 4.48 1zmbB1 ASN 68 HB2 -1.36 0.14 0.10 -0.04 2.88 1.72 1zmbB1 ASN 68 HB3 -0.54 -0.17 0.12 -0.04 2.79 2.16 1zmbB1 ASN 68 HD21 -0.66 -0.04 -0.11 -0.04 7.03 6.18 1zmbB1 ASN 68 HD22 -2.01 0.29 -0.07 -0.04 7.74 5.91 1zmbB1 GLN 69 H -0.11 0.13 -0.07 -0.55 8.47 7.87 1zmbB1 GLN 69 HA -0.05 0.25 0.43 -0.75 4.36 4.23 1zmbB1 GLN 69 HB2 -0.05 -0.07 0.08 -0.04 2.15 2.07 1zmbB1 GLN 69 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 1zmbB1 GLN 69 HG2 -0.03 -0.07 0.05 -0.04 2.40 2.30 1zmbB1 GLN 69 HG3 -0.03 0.04 0.09 -0.04 2.39 2.45 1zmbB1 GLN 69 HE21 -0.07 0.09 0.12 -0.04 6.97 7.07 1zmbB1 GLN 69 HE22 -0.04 -0.05 0.04 -0.04 7.69 7.60 1zmbB1 GLU 70 H -0.07 -0.09 -0.55 -0.55 8.60 7.35 1zmbB1 GLU 70 HA 0.00 0.17 0.82 -0.75 4.29 4.53 1zmbB1 GLU 70 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 1zmbB1 GLU 70 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 1zmbB1 GLU 70 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 1zmbB1 GLU 70 HG3 -0.02 -0.07 -0.11 -0.04 2.34 2.10 1zmbB1 ASP 71 H 0.02 -0.02 0.00 -0.55 8.40 7.86 1zmbB1 ASP 71 HA 0.10 0.16 0.67 -0.75 4.63 4.80 1zmbB1 ASP 71 HB2 0.39 0.01 0.03 -0.04 2.71 3.10 1zmbB1 ASP 71 HB3 0.27 0.03 0.16 -0.04 2.70 3.12 1zmbB1 ILE 72 H 0.12 0.18 0.22 -0.55 8.25 8.22 1zmbB1 ILE 72 HA 0.14 0.31 1.04 -0.75 4.18 4.91 1zmbB1 ILE 72 HB -0.02 0.02 0.09 -0.04 1.89 1.94 1zmbB1 ILE 72 HG12 -0.22 -0.04 -0.12 -0.04 1.49 1.07 1zmbB1 ILE 72 HG13 -0.29 -0.11 -0.49 -0.04 1.21 0.28 1zmbB1 ILE 72 HG23 -0.02 0.00 0.01 -0.04 0.93 0.88 1zmbB1 ILE 72 HD13 -0.20 0.04 -0.31 -0.04 0.88 0.36 1zmbB1 ILE 73 H -0.18 0.48 0.31 -0.55 8.25 8.32 1zmbB1 ILE 73 HA -0.64 0.25 1.03 -0.75 4.18 4.06 1zmbB1 ILE 73 HB -2.28 -0.03 0.02 -0.04 1.89 -0.44 1zmbB1 ILE 73 HG12 -0.40 -0.02 -0.29 -0.04 1.49 0.74 1zmbB1 ILE 73 HG13 -0.55 0.20 0.06 -0.04 1.21 0.88 1zmbB1 ILE 73 HG23 -0.28 -0.01 0.14 -0.04 0.93 0.74 1zmbB1 ILE 73 HD13 -1.14 -0.05 -0.08 -0.04 0.88 -0.43 1zmbB1 GLY 74 H -0.39 0.77 0.23 -0.55 8.43 8.50 1zmbB1 GLY 74 HA2 -0.41 0.21 0.96 -0.51 4.01 4.26 1zmbB1 GLY 74 HA3 -1.32 -0.00 0.18 -0.51 4.01 2.35 1zmbB1 LEU 75 H 0.20 0.85 0.45 -0.55 8.37 9.32 1zmbB1 LEU 75 HA 0.14 0.11 0.99 -0.75 4.35 4.83 1zmbB1 LEU 75 HB2 0.09 0.10 0.07 -0.04 1.64 1.85 1zmbB1 LEU 75 HB3 0.04 -0.10 -0.04 -0.04 1.64 1.50 1zmbB1 LEU 75 HG -0.05 0.06 -0.13 -0.04 1.64 1.47 1zmbB1 LEU 75 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1zmbB1 LEU 75 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.70 1zmbB1 ILE 76 H 0.14 0.54 0.26 -0.55 8.25 8.64 1zmbB1 ILE 76 HA 0.06 0.31 0.84 -0.75 4.18 4.64 1zmbB1 ILE 76 HB 0.08 -0.17 0.15 -0.04 1.89 1.91 1zmbB1 ILE 76 HG12 0.23 0.12 -0.30 -0.04 1.49 1.50 1zmbB1 ILE 76 HG13 0.27 -0.02 -0.32 -0.04 1.21 1.10 1zmbB1 ILE 76 HG23 0.01 0.01 -0.23 -0.04 0.93 0.67 1zmbB1 ILE 76 HD13 0.13 -0.03 -0.23 -0.04 0.88 0.72 1zmbB1 PRO 77 HA 0.03 -0.06 0.55 -0.51 4.44 4.46 1zmbB1 PRO 77 HB2 0.04 -0.13 0.08 -0.04 2.28 2.23 1zmbB1 PRO 77 HB3 0.03 -0.00 -0.13 -0.04 2.02 1.87 1zmbB1 PRO 77 HG2 0.03 -0.06 0.22 -0.04 2.03 2.18 1zmbB1 PRO 77 HG3 0.03 0.22 0.15 -0.04 2.03 2.39 1zmbB1 PRO 77 HD2 0.01 0.16 0.26 -0.04 3.68 4.07 1zmbB1 PRO 77 HD3 0.05 0.26 -0.06 -0.04 3.65 3.86 1zmbB1 CYS 78 H 0.07 0.19 0.24 -0.55 8.50 8.46 1zmbB1 CYS 78 HA 0.15 0.20 0.79 -0.75 4.58 4.96 1zmbB1 CYS 78 HB2 0.16 0.05 0.10 -0.04 2.97 3.24 1zmbB1 CYS 78 HB3 0.28 -0.07 0.20 -0.04 2.97 3.34 1zmbB1 ALA 79 H 0.09 0.08 0.04 -0.55 8.40 8.06 1zmbB1 ALA 79 HA 0.29 0.06 0.74 -0.75 4.34 4.67 1zmbB1 ALA 79 HB3 0.01 0.05 -0.08 -0.04 1.41 1.35 1zmbB1 GLU 80 H 0.34 0.47 0.27 -0.55 8.60 9.14 1zmbB1 GLU 80 HA 0.03 0.18 0.93 -0.75 4.29 4.67 1zmbB1 GLU 80 HB2 -0.06 0.10 -0.04 -0.04 2.09 2.04 1zmbB1 GLU 80 HB3 -0.01 -0.09 0.13 -0.04 1.99 1.98 1zmbB1 GLU 80 HG2 -0.11 -0.09 -0.04 -0.04 2.34 2.06 1zmbB1 GLU 80 HG3 -0.02 0.13 -0.23 -0.04 2.34 2.18 1zmbB1 GLY 81 H 0.00 0.22 0.05 -0.55 8.43 8.16 1zmbB1 GLY 81 HA2 0.06 -0.17 0.43 -0.51 4.01 3.82 1zmbB1 GLY 81 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 1zmbB1 GLY 82 H 0.09 -0.06 0.24 -0.55 8.43 8.16 1zmbB1 GLY 82 HA2 0.08 -0.06 0.37 -0.51 4.01 3.89 1zmbB1 GLY 82 HA3 0.05 0.14 0.41 -0.51 4.01 4.11 1zmbB1 SER 83 H 0.10 0.33 -0.59 -0.55 8.46 7.75 1zmbB1 SER 83 HA 0.04 0.04 0.43 -0.75 4.49 4.25 1zmbB1 SER 83 HB2 -0.06 -0.02 -0.03 -0.04 3.95 3.80 1zmbB1 SER 83 HB3 -0.00 0.07 -0.01 -0.04 3.93 3.95 1zmbB1 SER 84 H 0.12 0.11 0.20 -0.55 8.46 8.34 1zmbB1 SER 84 HA 0.22 0.11 0.78 -0.75 4.49 4.85 1zmbB1 SER 84 HB2 0.16 0.01 0.08 -0.04 3.95 4.16 1zmbB1 SER 84 HB3 0.12 0.18 0.03 -0.04 3.93 4.22 1zmbB1 ILE 85 H 0.31 0.18 0.04 -0.55 8.25 8.24 1zmbB1 ILE 85 HA 0.44 0.15 0.22 -0.75 4.18 4.24 1zmbB1 ILE 85 HB 0.44 -0.01 0.06 -0.04 1.89 2.35 1zmbB1 ILE 85 HG12 -0.34 0.04 -0.03 -0.04 1.49 1.12 1zmbB1 ILE 85 HG13 0.01 0.03 -0.16 -0.04 1.21 1.04 1zmbB1 ILE 85 HG23 0.19 0.01 -0.06 -0.04 0.93 1.04 1zmbB1 ILE 85 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.71 1zmbB1 ASP 86 H 0.16 0.05 -0.30 -0.55 8.40 7.77 1zmbB1 ASP 86 HA 0.09 0.13 0.40 -0.75 4.63 4.49 1zmbB1 ASP 86 HB2 0.08 -0.04 0.04 -0.04 2.71 2.75 1zmbB1 ASP 86 HB3 0.05 0.06 -0.05 -0.04 2.70 2.71 1zmbB1 GLU 87 H 0.12 0.13 -0.21 -0.55 8.60 8.10 1zmbB1 GLU 87 HA -0.02 0.07 0.52 -0.75 4.29 4.11 1zmbB1 GLU 87 HB2 -0.05 0.07 0.11 -0.04 2.09 2.18 1zmbB1 GLU 87 HB3 -0.15 0.03 0.13 -0.04 1.99 1.96 1zmbB1 GLU 87 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 1zmbB1 GLU 87 HG3 0.05 -0.12 0.11 -0.04 2.34 2.34 1zmbB1 TRP 88 H 0.33 0.28 -0.61 -0.55 7.97 7.42 1zmbB1 TRP 88 HA 0.20 0.12 0.66 -0.75 4.62 4.84 1zmbB1 TRP 88 HB2 0.26 0.04 0.01 -0.04 3.23 3.50 1zmbB1 TRP 88 HB3 0.35 0.02 0.07 -0.04 3.23 3.63 1zmbB1 TRP 88 HD1 0.15 -0.02 -0.41 -0.04 7.22 6.89 1zmbB1 TRP 88 HE1 -0.04 0.03 -0.16 -0.04 10.20 10.00 1zmbB1 TRP 88 HE3 0.48 -0.02 -0.05 -0.04 7.59 7.96 1zmbB1 TRP 88 HZ2 -0.02 -0.01 0.25 -0.04 7.44 7.62 1zmbB1 TRP 88 HZ3 0.08 0.04 0.09 -0.04 7.13 7.29 1zmbB1 TRP 88 HH2 0.05 0.44 0.21 -0.04 7.19 7.84 1zmbB1 ALA 89 H 0.09 0.26 -0.51 -0.55 8.40 7.69 1zmbB1 ALA 89 HA -0.04 0.07 0.36 -0.75 4.34 3.98 1zmbB1 ALA 89 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 1zmbB1 LEU 90 H -0.26 0.00 0.13 -0.55 8.37 7.70 1zmbB1 LEU 90 HA -1.27 0.16 0.31 -0.75 4.35 2.79 1zmbB1 LEU 90 HB2 -0.17 -0.09 0.08 -0.04 1.64 1.41 1zmbB1 LEU 90 HB3 -0.23 0.07 0.02 -0.04 1.64 1.45 1zmbB1 LEU 90 HG -0.46 0.11 0.05 -0.04 1.64 1.30 1zmbB1 LEU 90 HD13 -0.19 -0.01 0.02 -0.04 0.93 0.71 1zmbB1 LEU 90 HD23 -0.09 0.01 0.03 -0.04 0.89 0.81 1zmbB1 ASP 91 H -0.09 -0.01 -0.21 -0.55 8.40 7.55 1zmbB1 ASP 91 HA 0.01 0.15 0.48 -0.75 4.63 4.51 1zmbB1 ASP 91 HB2 -0.00 0.02 0.05 -0.04 2.71 2.74 1zmbB1 ASP 91 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 1zmbB1 GLY 92 H -0.02 0.27 -0.58 -0.55 8.43 7.55 1zmbB1 GLY 92 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 1zmbB1 GLY 92 HA3 0.01 0.14 0.26 -0.51 4.01 3.91 1zmbB1 VAL 93 H -0.04 0.11 0.23 -0.55 8.24 7.98 1zmbB1 VAL 93 HA 0.03 0.24 0.70 -0.75 4.13 4.35 1zmbB1 VAL 93 HB -0.02 0.03 0.13 -0.04 2.12 2.22 1zmbB1 VAL 93 HG13 -0.09 0.01 0.07 -0.04 0.97 0.92 1zmbB1 VAL 93 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 1zmbB1 LEU 94 H -0.18 0.13 0.09 -0.55 8.37 7.86 1zmbB1 LEU 94 HA -0.12 0.17 0.54 -0.75 4.35 4.19 1zmbB1 LEU 94 HB2 -0.65 0.11 0.11 -0.04 1.64 1.17 1zmbB1 LEU 94 HB3 -0.32 -0.00 0.07 -0.04 1.64 1.34 1zmbB1 LEU 94 HG -0.43 -0.07 0.11 -0.04 1.64 1.21 1zmbB1 LEU 94 HD13 -1.62 0.02 -0.29 -0.04 0.93 -0.99 1zmbB1 LEU 94 HD23 -0.62 -0.02 -0.04 -0.04 0.89 0.16 1zmbB1 PHE 95 H 0.09 0.05 -0.68 -0.55 8.34 7.25 1zmbB1 PHE 95 HA 0.38 0.19 0.71 -0.75 4.62 5.14 1zmbB1 PHE 95 HB2 0.26 0.01 -0.17 -0.04 3.15 3.20 1zmbB1 PHE 95 HB3 0.10 0.15 -0.12 -0.04 3.06 3.15 1zmbB1 PHE 95 HD2 0.32 0.07 -0.20 -0.04 7.28 7.43 1zmbB1 PHE 95 HE2 0.10 0.02 -0.05 -0.04 7.38 7.41 1zmbB1 PHE 95 HZ 0.07 -0.01 -0.15 -0.04 7.32 7.19 1zmbB1 ARG 96 H 0.23 0.29 -0.16 -0.55 8.46 8.26 1zmbB1 ARG 96 HA 0.17 0.08 0.50 -0.75 4.34 4.34 1zmbB1 ARG 96 HB2 0.12 0.04 0.18 -0.04 1.90 2.19 1zmbB1 ARG 96 HB3 0.10 -0.06 0.07 -0.04 1.80 1.87 1zmbB1 ARG 96 HG2 0.19 -0.07 0.07 -0.04 1.67 1.82 1zmbB1 ARG 96 HG3 0.21 0.26 0.05 -0.04 1.67 2.16 1zmbB1 ARG 96 HD2 0.07 -0.10 0.04 -0.04 3.22 3.18 1zmbB1 ARG 96 HD3 0.08 -0.09 0.05 -0.04 3.22 3.22 1zmbB1 HIS 97 H 0.14 0.28 -0.34 -0.55 8.41 7.95 1zmbB1 HIS 97 HA 0.03 0.07 0.52 -0.75 4.63 4.49 1zmbB1 HIS 97 HB2 -0.01 0.07 0.10 -0.04 3.26 3.38 1zmbB1 HIS 97 HB3 -0.02 0.01 0.03 -0.04 3.20 3.17 1zmbB1 HIS 97 HD2 0.01 -0.03 -0.00 -0.04 6.97 6.90 1zmbB1 HIS 97 HE1 -0.02 0.07 -0.04 -0.04 7.75 7.72 1zmbB1 ALA 98 H 0.08 0.14 -0.52 -0.55 8.40 7.56 1zmbB1 ALA 98 HA 0.06 0.07 0.40 -0.75 4.34 4.12 1zmbB1 ALA 98 HB3 0.14 0.08 0.12 -0.04 1.41 1.71 1zmbB1 LEU 99 H -0.12 0.41 -0.26 -0.55 8.37 7.85 1zmbB1 LEU 99 HA -0.09 0.06 0.36 -0.75 4.35 3.92 1zmbB1 LEU 99 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 1zmbB1 LEU 99 HB3 -0.02 0.00 -0.04 -0.04 1.64 1.54 1zmbB1 LEU 99 HG -0.40 0.17 0.04 -0.04 1.64 1.41 1zmbB1 LEU 99 HD13 0.23 -0.02 -0.02 -0.04 0.93 1.08 1zmbB1 LEU 99 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.73 1zmbB1 THR 100 H -0.04 0.41 -0.22 -0.55 8.28 7.88 1zmbB1 THR 100 HA -0.06 0.02 0.33 -0.75 4.39 3.93 1zmbB1 THR 100 HB 0.10 -0.04 0.03 -0.04 4.32 4.37 1zmbB1 THR 100 HG23 0.01 0.07 0.08 -0.04 1.22 1.33 1zmbB1 GLU 101 H -0.11 0.44 -0.38 -0.55 8.60 8.01 1zmbB1 GLU 101 HA 0.04 -0.01 0.39 -0.75 4.29 3.95 1zmbB1 GLU 101 HB2 -0.05 0.10 0.12 -0.04 2.09 2.22 1zmbB1 GLU 101 HB3 -0.04 -0.01 -0.10 -0.04 1.99 1.80 1zmbB1 GLU 101 HG2 -0.48 0.12 0.02 -0.04 2.34 1.96 1zmbB1 GLU 101 HG3 -0.04 0.01 -0.05 -0.04 2.34 2.21 1zmbB1 ALA 102 H -0.02 0.62 -0.10 -0.55 8.40 8.35 1zmbB1 ALA 102 HA 0.03 -0.02 0.34 -0.75 4.34 3.94 1zmbB1 ALA 102 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1zmbB1 LYS 103 H -0.03 0.63 -0.07 -0.55 8.42 8.40 1zmbB1 LYS 103 HA -0.03 0.04 0.34 -0.75 4.32 3.91 1zmbB1 LYS 103 HB2 -0.17 0.02 0.09 -0.04 1.87 1.77 1zmbB1 LYS 103 HB3 -0.16 -0.05 0.02 -0.04 1.79 1.56 1zmbB1 LYS 103 HG2 -0.05 0.01 0.02 -0.04 1.46 1.40 1zmbB1 LYS 103 HG3 -0.05 0.19 0.02 -0.04 1.46 1.58 1zmbB1 LYS 103 HD2 -0.09 -0.07 -0.08 -0.04 1.69 1.41 1zmbB1 LYS 103 HD3 -0.08 -0.03 -0.01 -0.04 1.68 1.51 1zmbB1 LYS 103 HE2 -0.02 0.14 -0.03 -0.04 2.99 3.03 1zmbB1 LYS 103 HE3 -0.02 -0.07 -0.10 -0.04 2.99 2.76 1zmbB1 PHE 104 H 0.07 0.42 -0.29 -0.55 8.34 7.99 1zmbB1 PHE 104 HA -0.06 -0.05 0.41 -0.75 4.62 4.17 1zmbB1 PHE 104 HB2 -0.13 0.09 0.16 -0.04 3.15 3.24 1zmbB1 PHE 104 HB3 -0.15 0.05 -0.01 -0.04 3.06 2.91 1zmbB1 PHE 104 HD2 -0.09 0.16 -0.03 -0.04 7.28 7.28 1zmbB1 PHE 104 HE2 -0.05 -0.08 -0.04 -0.04 7.38 7.17 1zmbB1 PHE 104 HZ -0.04 -0.09 -0.03 -0.04 7.32 7.13 1zmbB1 ALA 105 H 0.05 0.37 -0.41 -0.55 8.40 7.86 1zmbB1 ALA 105 HA -0.15 0.04 0.17 -0.75 4.34 3.65 1zmbB1 ALA 105 HB3 0.09 0.00 -0.00 -0.04 1.41 1.46 1zmbB1 GLU 107 HA 0.04 -0.13 0.29 -0.75 4.29 3.74 1zmbB1 GLU 107 HB2 0.02 -0.15 0.18 -0.04 2.09 2.10 1zmbB1 GLU 107 HB3 -0.01 0.01 0.16 -0.04 1.99 2.10 1zmbB1 GLU 107 HG2 0.05 0.36 0.06 -0.04 2.34 2.77 1zmbB1 GLU 107 HG3 0.07 -0.04 -0.13 -0.04 2.34 2.19 1zmbB1 SER 108 H 0.17 0.33 1.81 -0.55 8.46 10.22 1zmbB1 SER 108 HA 0.14 -0.05 0.61 -0.75 4.49 4.45 1zmbB1 SER 108 HB2 0.26 -0.16 0.21 -0.04 3.95 4.22 1zmbB1 SER 108 HB3 0.15 0.04 -0.19 -0.04 3.93 3.89 1zmbB1 SER 109 H 0.16 0.21 0.28 -0.55 8.46 8.57 1zmbB1 SER 109 HA 0.07 0.13 0.49 -0.75 4.49 4.43 1zmbB1 SER 109 HB2 -0.05 0.03 0.01 -0.04 3.95 3.91 1zmbB1 SER 109 HB3 0.37 0.09 -0.26 -0.04 3.93 4.09 1zmbB1 GLU 110 H 0.02 0.73 0.36 -0.55 8.60 9.16 1zmbB1 GLU 110 HA 0.04 0.17 1.00 -0.75 4.29 4.74 1zmbB1 GLU 110 HB2 0.04 -0.01 -0.02 -0.04 2.09 2.06 1zmbB1 GLU 110 HB3 0.04 -0.01 0.18 -0.04 1.99 2.16 1zmbB1 GLU 110 HG2 0.04 -0.07 -0.03 -0.04 2.34 2.24 1zmbB1 GLU 110 HG3 0.03 0.09 -0.24 -0.04 2.34 2.17 1zmbB1 LEU 111 H 0.02 0.21 0.09 -0.55 8.37 8.14 1zmbB1 LEU 111 HA -0.08 0.08 0.49 -0.75 4.35 4.09 1zmbB1 LEU 111 HB2 0.01 0.04 0.07 -0.04 1.64 1.73 1zmbB1 LEU 111 HB3 -0.00 0.03 0.14 -0.04 1.64 1.77 1zmbB1 LEU 111 HG -0.05 -0.02 -0.24 -0.04 1.64 1.30 1zmbB1 LEU 111 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 1zmbB1 LEU 111 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1zmbB1 THR 112 H -0.39 0.59 0.48 -0.55 8.28 8.42 1zmbB1 THR 112 HA -0.03 0.12 0.82 -0.75 4.39 4.55 1zmbB1 THR 112 HB -0.85 0.01 0.04 -0.04 4.32 3.48 1zmbB1 THR 112 HG23 0.40 -0.02 0.01 -0.04 1.22 1.57 1zmbB1 GLY 113 H -0.63 0.29 0.30 -0.55 8.43 7.83 1zmbB1 GLY 113 HA2 0.09 0.23 0.54 -0.51 4.01 4.36 1zmbB1 GLY 113 HA3 0.05 0.01 0.32 -0.51 4.01 3.88 1zmbB1 ILE 114 H 0.17 0.51 0.26 -0.55 8.25 8.64 1zmbB1 ILE 114 HA 0.08 0.18 1.00 -0.75 4.18 4.69 1zmbB1 ILE 114 HB 0.10 -0.02 0.08 -0.04 1.89 2.00 1zmbB1 ILE 114 HG12 0.04 0.00 -0.06 -0.04 1.49 1.43 1zmbB1 ILE 114 HG13 0.04 -0.05 -0.52 -0.04 1.21 0.64 1zmbB1 ILE 114 HG23 0.10 -0.00 -0.22 -0.04 0.93 0.77 1zmbB1 ILE 114 HD13 0.04 0.01 -0.15 -0.04 0.88 0.73 1zmbB1 LEU 115 H 0.06 0.74 0.22 -0.55 8.37 8.84 1zmbB1 LEU 115 HA 0.19 0.12 0.97 -0.75 4.35 4.87 1zmbB1 LEU 115 HB2 -0.12 0.08 0.00 -0.04 1.64 1.56 1zmbB1 LEU 115 HB3 -0.17 -0.08 -0.11 -0.04 1.64 1.24 1zmbB1 LEU 115 HG -0.28 -0.04 -0.09 -0.04 1.64 1.20 1zmbB1 LEU 115 HD13 -0.16 0.03 -0.36 -0.04 0.93 0.40 1zmbB1 LEU 115 HD23 -0.87 -0.02 -0.13 -0.04 0.89 -0.17 1zmbB1 TRP 116 H 0.36 0.69 0.36 -0.55 7.97 8.83 1zmbB1 TRP 116 HA -0.05 0.52 1.08 -0.75 4.62 5.41 1zmbB1 TRP 116 HB2 -0.09 0.05 -0.19 -0.04 3.23 2.97 1zmbB1 TRP 116 HB3 -0.00 0.06 0.01 -0.04 3.23 3.25 1zmbB1 TRP 116 HD1 -0.02 -0.04 -0.25 -0.04 7.22 6.87 1zmbB1 TRP 116 HE1 -0.01 -0.03 -0.09 -0.04 10.20 10.03 1zmbB1 TRP 116 HE3 -0.37 0.15 -0.19 -0.04 7.59 7.15 1zmbB1 TRP 116 HZ2 -0.11 -0.12 -0.15 -0.04 7.44 7.01 1zmbB1 TRP 116 HZ3 -0.99 0.06 -0.12 -0.04 7.13 6.04 1zmbB1 TRP 116 HH2 -0.49 -0.04 -0.14 -0.04 7.19 6.48 1zmbB1 HIS 117 H -0.70 0.56 0.21 -0.55 8.41 7.94 1zmbB1 HIS 117 HA -0.06 0.10 0.60 -0.75 4.63 4.53 1zmbB1 HIS 117 HB2 0.06 0.13 -0.11 -0.04 3.26 3.30 1zmbB1 HIS 117 HB3 -0.11 0.01 0.02 -0.04 3.20 3.07 1zmbB1 HIS 117 HD2 0.45 -0.04 -0.03 -0.04 6.97 7.31 1zmbB1 HIS 117 HE1 0.09 -0.19 -0.07 -0.04 7.75 7.54 1zmbB1 GLN 118 H -0.37 0.48 0.16 -0.55 8.47 8.19 1zmbB1 GLN 118 HA -0.14 -0.11 0.64 -0.75 4.36 4.00 1zmbB1 GLN 118 HB2 -0.87 0.06 -0.15 -0.04 2.15 1.15 1zmbB1 GLN 118 HB3 -0.51 0.11 -0.13 -0.04 2.02 1.45 1zmbB1 GLN 118 HG2 0.02 -0.09 0.05 -0.04 2.40 2.35 1zmbB1 GLN 118 HG3 -0.05 0.12 -0.24 -0.04 2.39 2.18 1zmbB1 GLN 118 HE21 0.27 -0.06 -0.11 -0.04 6.97 7.04 1zmbB1 GLN 118 HE22 0.18 0.18 0.05 -0.04 7.69 8.06 1zmbB1 GLY 119 H 0.03 -0.04 0.20 -0.55 8.43 8.07 1zmbB1 GLY 119 HA2 0.00 0.05 0.25 -0.51 4.01 3.81 1zmbB1 GLY 119 HA3 -0.08 0.29 0.70 -0.51 4.01 4.42 1zmbB1 GLU 120 H 0.05 0.06 0.17 -0.55 8.60 8.33 1zmbB1 GLU 120 HA 0.04 0.15 0.56 -0.75 4.29 4.29 1zmbB1 GLU 120 HB2 0.08 -0.08 0.20 -0.04 2.09 2.24 1zmbB1 GLU 120 HB3 0.06 0.11 0.08 -0.04 1.99 2.20 1zmbB1 GLU 120 HG2 0.08 0.13 0.10 -0.04 2.34 2.60 1zmbB1 GLU 120 HG3 0.04 0.03 0.09 -0.04 2.34 2.46 1zmbB1 SER 121 H 0.09 0.05 -0.05 -0.55 8.46 8.00 1zmbB1 SER 121 HA 0.07 0.17 0.40 -0.75 4.49 4.38 1zmbB1 SER 121 HB2 0.12 0.02 -0.06 -0.04 3.95 3.99 1zmbB1 SER 121 HB3 0.10 0.05 0.07 -0.04 3.93 4.11 1zmbB1 ASP 122 H 0.06 0.27 -1.00 -0.55 8.40 7.18 1zmbB1 ASP 122 HA 0.10 0.23 0.77 -0.75 4.63 4.98 1zmbB1 ASP 122 HB2 0.02 0.00 -0.01 -0.04 2.71 2.68 1zmbB1 ASP 122 HB3 0.10 0.07 0.13 -0.04 2.70 2.96 1zmbB1 SER 123 H 0.06 0.37 -0.07 -0.55 8.46 8.27 1zmbB1 SER 123 HA 0.06 0.19 0.51 -0.75 4.49 4.50 1zmbB1 SER 123 HB2 0.08 0.12 0.25 -0.04 3.95 4.36 1zmbB1 SER 123 HB3 0.12 -0.24 0.00 -0.04 3.93 3.77 1zmbB1 LEU 124 H 0.07 0.40 -0.68 -0.55 8.37 7.62 1zmbB1 LEU 124 HA 0.04 0.02 0.69 -0.75 4.35 4.35 1zmbB1 LEU 124 HB2 0.03 -0.02 0.01 -0.04 1.64 1.61 1zmbB1 LEU 124 HB3 0.04 0.34 0.06 -0.04 1.64 2.04 1zmbB1 LEU 124 HG 0.06 -0.14 -0.37 -0.04 1.64 1.14 1zmbB1 LEU 124 HD13 0.05 0.03 -0.23 -0.04 0.93 0.74 1zmbB1 LEU 124 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 1zmbB1 ASN 125 H 0.02 0.15 0.11 -0.55 8.53 8.26 1zmbB1 ASN 125 HA -0.00 -0.00 0.34 -0.75 4.76 4.34 1zmbB1 ASN 125 HB2 -0.01 0.01 0.14 -0.04 2.88 2.98 1zmbB1 ASN 125 HB3 0.00 0.02 0.10 -0.04 2.79 2.87 1zmbB1 ASN 125 HD21 0.02 -0.00 -0.16 -0.04 7.03 6.85 1zmbB1 ASN 125 HD22 0.01 -0.01 0.07 -0.04 7.74 7.77 1zmbB1 GLY 126 H 0.04 0.03 -0.17 -0.55 8.43 7.78 1zmbB1 GLY 126 HA2 -0.22 -0.02 0.32 -0.51 4.01 3.58 1zmbB1 GLY 126 HA3 -0.16 0.04 0.53 -0.51 4.01 3.92 1zmbB1 ASN 127 H -0.14 0.18 0.25 -0.55 8.53 8.27 1zmbB1 ASN 127 HA -0.04 -0.02 0.37 -0.75 4.76 4.32 1zmbB1 ASN 127 HB2 0.06 -0.07 0.18 -0.04 2.88 3.01 1zmbB1 ASN 127 HB3 0.02 0.07 0.04 -0.04 2.79 2.87 1zmbB1 ASN 127 HD21 0.11 0.12 0.08 -0.04 7.03 7.30 1zmbB1 ASN 127 HD22 0.14 -0.21 -0.50 -0.04 7.74 7.12 1zmbB1 TYR 128 H -0.30 -0.00 -0.96 -0.55 8.29 6.47 1zmbB1 TYR 128 HA 0.11 0.15 0.78 -0.75 4.56 4.84 1zmbB1 TYR 128 HB2 0.06 0.00 -0.02 -0.04 3.06 3.07 1zmbB1 TYR 128 HB3 0.02 0.24 0.04 -0.04 2.98 3.24 1zmbB1 TYR 128 HD2 0.01 0.09 -0.20 -0.04 7.15 7.01 1zmbB1 TYR 128 HE2 -0.13 0.01 -0.03 -0.04 6.85 6.66 1zmbB1 LYS 129 H -0.39 -0.03 -0.10 -0.55 8.42 7.35 1zmbB1 LYS 129 HA -0.01 0.20 0.53 -0.75 4.32 4.28 1zmbB1 LYS 129 HB2 -0.20 -0.01 0.00 -0.04 1.87 1.63 1zmbB1 LYS 129 HB3 -0.13 0.10 0.12 -0.04 1.79 1.84 1zmbB1 LYS 129 HG2 -0.51 0.10 -0.00 -0.04 1.46 1.01 1zmbB1 LYS 129 HG3 -1.17 -0.20 0.02 -0.04 1.46 0.07 1zmbB1 LYS 129 HD2 -0.25 -0.02 0.04 -0.04 1.69 1.42 1zmbB1 LYS 129 HD3 -0.17 0.08 0.02 -0.04 1.68 1.57 1zmbB1 LYS 129 HE2 -0.20 0.06 0.01 -0.04 2.99 2.82 1zmbB1 LYS 129 HE3 -0.50 -0.11 0.03 -0.04 2.99 2.38 1zmbB1 VAL 130 H 0.05 0.02 -0.68 -0.55 8.24 7.08 1zmbB1 VAL 130 HA 0.05 0.23 0.76 -0.75 4.13 4.42 1zmbB1 VAL 130 HB 0.03 0.04 0.06 -0.04 2.12 2.20 1zmbB1 VAL 130 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1zmbB1 VAL 130 HG23 0.04 -0.03 -0.11 -0.04 0.95 0.81 1zmbB1 TYR 131 H 0.25 0.08 -0.34 -0.55 8.29 7.74 1zmbB1 TYR 131 HA 0.06 0.08 0.39 -0.75 4.56 4.33 1zmbB1 TYR 131 HB2 0.12 0.08 0.26 -0.04 3.06 3.49 1zmbB1 TYR 131 HB3 0.12 0.05 0.13 -0.04 2.98 3.25 1zmbB1 TYR 131 HD2 0.05 0.01 -0.08 -0.04 7.15 7.09 1zmbB1 TYR 131 HE2 0.07 -0.03 -0.09 -0.04 6.85 6.75 1zmbB1 TYR 132 H 0.33 0.17 -0.15 -0.55 8.29 8.08 1zmbB1 TYR 132 HA -0.03 0.14 0.35 -0.75 4.56 4.26 1zmbB1 TYR 132 HB2 0.13 0.04 0.09 -0.04 3.06 3.28 1zmbB1 TYR 132 HB3 0.08 -0.10 0.06 -0.04 2.98 2.98 1zmbB1 TYR 132 HD2 0.11 -0.02 -0.29 -0.04 7.15 6.91 1zmbB1 TYR 132 HE2 0.04 0.02 -0.18 -0.04 6.85 6.68 1zmbB1 LYS 133 H 0.22 0.12 -0.17 -0.55 8.42 8.04 1zmbB1 LYS 133 HA 0.21 0.06 0.29 -0.75 4.32 4.13 1zmbB1 LYS 133 HB2 0.04 0.03 0.02 -0.04 1.87 1.93 1zmbB1 LYS 133 HB3 0.06 0.01 0.07 -0.04 1.79 1.89 1zmbB1 LYS 133 HG2 0.06 -0.14 -0.04 -0.04 1.46 1.30 1zmbB1 LYS 133 HG3 0.03 0.14 -0.15 -0.04 1.46 1.44 1zmbB1 LYS 133 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1zmbB1 LYS 133 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 1zmbB1 LYS 133 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1zmbB1 LYS 133 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1zmbB1 LYS 134 H -0.02 0.24 -0.71 -0.55 8.42 7.38 1zmbB1 LYS 134 HA -0.05 0.02 0.47 -0.75 4.32 4.00 1zmbB1 LYS 134 HB2 -0.05 0.31 0.17 -0.04 1.87 2.26 1zmbB1 LYS 134 HB3 -0.21 0.03 0.03 -0.04 1.79 1.59 1zmbB1 LYS 134 HG2 0.01 -0.13 -0.15 -0.04 1.46 1.15 1zmbB1 LYS 134 HG3 -0.03 0.01 -0.06 -0.04 1.46 1.35 1zmbB1 LYS 134 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1zmbB1 LYS 134 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1zmbB1 LYS 134 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 1zmbB1 LYS 134 HE3 0.03 0.20 -0.11 -0.04 2.99 3.07 1zmbB1 LEU 135 H -0.37 0.66 0.09 -0.55 8.37 8.21 1zmbB1 LEU 135 HA -0.52 -0.00 0.37 -0.75 4.35 3.45 1zmbB1 LEU 135 HB2 -0.85 0.09 0.16 -0.04 1.64 1.00 1zmbB1 LEU 135 HB3 -1.11 0.05 0.00 -0.04 1.64 0.54 1zmbB1 LEU 135 HG -0.97 -0.07 -0.04 -0.04 1.64 0.52 1zmbB1 LEU 135 HD13 -1.45 0.00 -0.10 -0.04 0.93 -0.65 1zmbB1 LEU 135 HD23 -1.25 0.00 -0.05 -0.04 0.89 -0.44 1zmbB1 LEU 136 H -0.07 0.56 -0.14 -0.55 8.37 8.18 1zmbB1 LEU 136 HA 0.21 0.07 0.36 -0.75 4.35 4.23 1zmbB1 LEU 136 HB2 0.28 0.01 0.01 -0.04 1.64 1.89 1zmbB1 LEU 136 HB3 0.11 0.07 0.05 -0.04 1.64 1.82 1zmbB1 LEU 136 HG 0.07 -0.01 -0.11 -0.04 1.64 1.55 1zmbB1 LEU 136 HD13 0.04 0.01 0.02 -0.04 0.93 0.95 1zmbB1 LEU 136 HD23 0.20 -0.01 -0.05 -0.04 0.89 0.99 1zmbB1 LEU 137 H -0.04 0.38 -0.28 -0.55 8.37 7.89 1zmbB1 LEU 137 HA -0.02 0.03 0.42 -0.75 4.35 4.03 1zmbB1 LEU 137 HB2 -0.07 0.13 0.11 -0.04 1.64 1.76 1zmbB1 LEU 137 HB3 -0.06 -0.07 0.06 -0.04 1.64 1.53 1zmbB1 LEU 137 HG -0.01 0.29 0.16 -0.04 1.64 2.03 1zmbB1 LEU 137 HD13 -0.03 -0.03 0.03 -0.04 0.93 0.86 1zmbB1 LEU 137 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1zmbB1 ILE 138 H -0.13 0.33 -0.25 -0.55 8.25 7.64 1zmbB1 ILE 138 HA -0.10 0.02 0.49 -0.75 4.18 3.84 1zmbB1 ILE 138 HB -0.29 0.09 0.16 -0.04 1.89 1.80 1zmbB1 ILE 138 HG12 -0.03 0.07 -0.03 -0.04 1.49 1.46 1zmbB1 ILE 138 HG13 -0.10 0.11 0.04 -0.04 1.21 1.22 1zmbB1 ILE 138 HG23 0.16 0.00 -0.13 -0.04 0.93 0.92 1zmbB1 ILE 138 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.71 1zmbB1 ILE 139 H -0.14 0.66 0.01 -0.55 8.25 8.23 1zmbB1 ILE 139 HA -0.04 0.06 0.38 -0.75 4.18 3.83 1zmbB1 ILE 139 HB 0.08 0.02 0.09 -0.04 1.89 2.03 1zmbB1 ILE 139 HG12 -0.42 0.05 -0.00 -0.04 1.49 1.08 1zmbB1 ILE 139 HG13 -0.03 -0.00 -0.09 -0.04 1.21 1.05 1zmbB1 ILE 139 HG23 0.03 0.02 -0.16 -0.04 0.93 0.78 1zmbB1 ILE 139 HD13 -0.29 0.00 -0.10 -0.04 0.88 0.45 1zmbB1 GLU 140 H 0.01 0.65 -0.09 -0.55 8.60 8.62 1zmbB1 GLU 140 HA 0.02 0.04 0.39 -0.75 4.29 3.99 1zmbB1 GLU 140 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1zmbB1 GLU 140 HB3 0.01 0.01 0.17 -0.04 1.99 2.14 1zmbB1 GLU 140 HG2 0.02 -0.01 -0.24 -0.04 2.34 2.06 1zmbB1 GLU 140 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1zmbB1 ALA 141 H 0.03 0.49 -0.23 -0.55 8.40 8.14 1zmbB1 ALA 141 HA 0.07 -0.04 0.38 -0.75 4.34 4.00 1zmbB1 ALA 141 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 1zmbB1 LEU 142 H 0.16 0.39 -0.38 -0.55 8.37 7.98 1zmbB1 LEU 142 HA 0.13 0.00 0.41 -0.75 4.35 4.13 1zmbB1 LEU 142 HB2 0.08 0.13 0.19 -0.04 1.64 2.00 1zmbB1 LEU 142 HB3 0.05 0.02 -0.11 -0.04 1.64 1.56 1zmbB1 LEU 142 HG 0.25 0.06 -0.01 -0.04 1.64 1.91 1zmbB1 LEU 142 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.78 1zmbB1 LEU 142 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.68 1zmbB1 ARG 143 H 0.05 0.57 -0.04 -0.55 8.46 8.49 1zmbB1 ARG 143 HA 0.03 0.09 0.26 -0.75 4.34 3.97 1zmbB1 ARG 143 HB2 0.03 0.03 0.09 -0.04 1.90 2.00 1zmbB1 ARG 143 HB3 0.02 -0.11 -0.22 -0.04 1.80 1.45 1zmbB1 ARG 143 HG2 0.03 0.18 0.01 -0.04 1.67 1.84 1zmbB1 ARG 143 HG3 0.03 0.07 0.04 -0.04 1.67 1.77 1zmbB1 ARG 143 HD2 0.01 -0.12 -0.04 -0.04 3.22 3.03 1zmbB1 ARG 143 HD3 0.01 -0.02 0.01 -0.04 3.22 3.19 1zmbB1 LYS 144 H 0.05 0.50 -0.20 -0.55 8.42 8.21 1zmbB1 LYS 144 HA 0.03 0.01 0.37 -0.75 4.32 3.97 1zmbB1 LYS 144 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 1zmbB1 LYS 144 HB3 0.05 0.02 0.13 -0.04 1.79 1.95 1zmbB1 LYS 144 HG2 0.03 0.05 -0.27 -0.04 1.46 1.22 1zmbB1 LYS 144 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.40 1zmbB1 LYS 144 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.63 1zmbB1 LYS 144 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 1zmbB1 LYS 144 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 1zmbB1 LYS 144 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1zmbB1 GLU 145 H 0.07 0.63 -0.01 -0.55 8.60 8.75 1zmbB1 GLU 145 HA 0.04 -0.04 0.39 -0.75 4.29 3.93 1zmbB1 GLU 145 HB2 0.10 0.14 0.21 -0.04 2.09 2.50 1zmbB1 GLU 145 HB3 0.06 -0.06 -0.00 -0.04 1.99 1.95 1zmbB1 GLU 145 HG2 0.11 0.02 0.16 -0.04 2.34 2.60 1zmbB1 GLU 145 HG3 0.20 -0.08 0.02 -0.04 2.34 2.44 1zmbB1 LEU 146 H 0.04 0.60 -0.22 -0.55 8.37 8.24 1zmbB1 LEU 146 HA 0.01 0.11 0.64 -0.75 4.35 4.36 1zmbB1 LEU 146 HB2 0.02 0.14 0.00 -0.04 1.64 1.76 1zmbB1 LEU 146 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 1zmbB1 LEU 146 HG 0.00 -0.06 -0.02 -0.04 1.64 1.52 1zmbB1 LEU 146 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 1zmbB1 LEU 146 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 1zmbB1 ASN 147 H 0.02 0.29 -0.57 -0.55 8.53 7.73 1zmbB1 ASN 147 HA 0.02 -0.00 0.37 -0.75 4.76 4.39 1zmbB1 ASN 147 HB2 0.01 0.00 -0.07 -0.04 2.88 2.79 1zmbB1 ASN 147 HB3 0.01 0.12 0.07 -0.04 2.79 2.95 1zmbB1 ASN 147 HD21 0.01 -0.09 0.05 -0.04 7.03 6.96 1zmbB1 ASN 147 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 1zmbB1 VAL 148 H 0.02 0.50 -0.08 -0.55 8.24 8.13 1zmbB1 VAL 148 HA 0.02 0.14 0.78 -0.75 4.13 4.32 1zmbB1 VAL 148 HB 0.03 -0.10 0.08 -0.04 2.12 2.08 1zmbB1 VAL 148 HG13 0.02 0.09 -0.17 -0.04 0.97 0.86 1zmbB1 VAL 148 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 1zmbB1 PRO 149 HA 0.02 0.07 0.40 -0.51 4.44 4.41 1zmbB1 PRO 149 HB2 0.01 0.00 0.00 -0.04 2.28 2.25 1zmbB1 PRO 149 HB3 0.01 -0.01 0.02 -0.04 2.02 2.01 1zmbB1 PRO 149 HG2 0.02 0.03 -0.05 -0.04 2.03 1.98 1zmbB1 PRO 149 HG3 0.01 0.01 -0.02 -0.04 2.03 1.99 1zmbB1 PRO 149 HD2 0.02 0.21 -0.00 -0.04 3.68 3.86 1zmbB1 PRO 149 HD3 0.02 0.12 -0.22 -0.04 3.65 3.52 1zmbB1 ASP 150 H 0.03 0.02 -0.33 -0.55 8.40 7.57 1zmbB1 ASP 150 HA 0.03 0.25 0.77 -0.75 4.63 4.91 1zmbB1 ASP 150 HB2 0.03 0.00 0.08 -0.04 2.71 2.78 1zmbB1 ASP 150 HB3 0.02 0.01 -0.10 -0.04 2.70 2.58 1zmbB1 ILE 151 H 0.05 0.04 -0.10 -0.55 8.25 7.68 1zmbB1 ILE 151 HA 0.10 0.09 0.49 -0.75 4.18 4.10 1zmbB1 ILE 151 HB 0.09 0.29 -0.16 -0.04 1.89 2.07 1zmbB1 ILE 151 HG12 0.05 0.06 -0.01 -0.04 1.49 1.55 1zmbB1 ILE 151 HG13 0.08 -0.02 -0.38 -0.04 1.21 0.85 1zmbB1 ILE 151 HG23 0.04 -0.02 0.00 -0.04 0.93 0.91 1zmbB1 ILE 151 HD13 0.02 -0.02 -0.29 -0.04 0.88 0.55 1zmbB1 PRO 152 HA 0.23 0.24 0.59 -0.51 4.44 4.99 1zmbB1 PRO 152 HB2 0.46 -0.06 -0.02 -0.04 2.28 2.61 1zmbB1 PRO 152 HB3 0.30 0.01 0.11 -0.04 2.02 2.40 1zmbB1 PRO 152 HG2 0.74 -0.06 0.23 -0.04 2.03 2.90 1zmbB1 PRO 152 HG3 0.07 0.05 0.14 -0.04 2.03 2.25 1zmbB1 PRO 152 HD2 0.25 0.32 0.38 -0.04 3.68 4.59 1zmbB1 PRO 152 HD3 0.13 0.11 0.28 -0.04 3.65 4.13 1zmbB1 ILE 153 H 0.14 0.71 0.38 -0.55 8.25 8.93 1zmbB1 ILE 153 HA 0.18 0.14 1.00 -0.75 4.18 4.75 1zmbB1 ILE 153 HB 0.07 0.09 0.19 -0.04 1.89 2.19 1zmbB1 ILE 153 HG12 0.08 -0.07 -0.02 -0.04 1.49 1.44 1zmbB1 ILE 153 HG13 0.09 0.12 -0.24 -0.04 1.21 1.14 1zmbB1 ILE 153 HG23 0.07 -0.04 -0.16 -0.04 0.93 0.75 1zmbB1 ILE 153 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 1zmbB1 ILE 154 H 0.24 0.50 0.29 -0.55 8.25 8.73 1zmbB1 ILE 154 HA 0.20 0.13 0.98 -0.75 4.18 4.74 1zmbB1 ILE 154 HB 0.22 -0.05 0.13 -0.04 1.89 2.15 1zmbB1 ILE 154 HG12 0.33 0.05 -0.05 -0.04 1.49 1.78 1zmbB1 ILE 154 HG13 0.36 0.02 -0.21 -0.04 1.21 1.34 1zmbB1 ILE 154 HG23 -0.33 -0.02 -0.14 -0.04 0.93 0.40 1zmbB1 ILE 154 HD13 0.49 -0.02 -0.19 -0.04 0.88 1.11 1zmbB1 ILE 155 H 0.10 0.77 0.36 -0.55 8.25 8.92 1zmbB1 ILE 155 HA 0.28 0.40 1.21 -0.75 4.18 5.32 1zmbB1 ILE 155 HB 0.23 -0.08 0.01 -0.04 1.89 2.01 1zmbB1 ILE 155 HG12 0.06 -0.00 -0.25 -0.04 1.49 1.26 1zmbB1 ILE 155 HG13 0.15 -0.02 -0.49 -0.04 1.21 0.80 1zmbB1 ILE 155 HG23 0.51 -0.01 -0.08 -0.04 0.93 1.31 1zmbB1 ILE 155 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.76 1zmbB1 GLY 156 H 0.29 0.42 0.32 -0.55 8.43 8.91 1zmbB1 GLY 156 HA2 -0.17 0.13 0.87 -0.51 4.01 4.32 1zmbB1 GLY 156 HA3 0.36 0.02 0.36 -0.51 4.01 4.24 1zmbB1 GLY 157 H 0.09 0.48 0.19 -0.55 8.43 8.64 1zmbB1 GLY 157 HA2 0.34 0.11 0.54 -0.51 4.01 4.48 1zmbB1 GLY 157 HA3 0.33 -0.06 0.32 -0.51 4.01 4.08 1zmbB1 LEU 158 H 0.16 0.10 0.11 -0.55 8.37 8.19 1zmbB1 LEU 158 HA 0.13 0.15 0.75 -0.75 4.35 4.62 1zmbB1 LEU 158 HB2 0.11 0.01 -0.01 -0.04 1.64 1.72 1zmbB1 LEU 158 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 1zmbB1 LEU 158 HG 0.04 0.01 -0.08 -0.04 1.64 1.57 1zmbB1 LEU 158 HD13 0.03 0.00 -0.13 -0.04 0.93 0.79 1zmbB1 LEU 158 HD23 -0.08 0.04 -0.34 -0.04 0.89 0.47 1zmbB1 GLY 159 H -0.24 0.09 0.10 -0.55 8.43 7.83 1zmbB1 GLY 159 HA2 -0.32 0.15 0.35 -0.51 4.01 3.68 1zmbB1 GLY 159 HA3 -1.19 0.01 0.26 -0.51 4.01 2.58 1zmbB1 ASP 160 H -0.25 0.23 0.12 -0.55 8.40 7.95 1zmbB1 ASP 160 HA -0.43 0.13 0.48 -0.75 4.63 4.05 1zmbB1 ASP 160 HB2 -0.02 0.00 0.07 -0.04 2.71 2.71 1zmbB1 ASP 160 HB3 0.02 0.06 0.11 -0.04 2.70 2.84 1zmbB1 PHE 161 H -0.95 -0.03 -0.45 -0.55 8.34 6.36 1zmbB1 PHE 161 HA -0.08 0.16 0.53 -0.75 4.62 4.48 1zmbB1 PHE 161 HB2 -0.06 -0.00 -0.03 -0.04 3.15 3.01 1zmbB1 PHE 161 HB3 -0.06 0.01 0.00 -0.04 3.06 2.97 1zmbB1 PHE 161 HD2 -0.09 0.19 -0.30 -0.04 7.28 7.04 1zmbB1 PHE 161 HE2 -0.10 0.11 -0.38 -0.04 7.38 6.97 1zmbB1 PHE 161 HZ -0.08 -0.03 -0.26 -0.04 7.32 6.91 1zmbB1 LEU 162 H -0.92 0.17 -0.40 -0.55 8.37 6.67 1zmbB1 LEU 162 HA -0.07 0.04 0.39 -0.75 4.35 3.96 1zmbB1 LEU 162 HB2 -1.02 0.05 0.06 -0.04 1.64 0.69 1zmbB1 LEU 162 HB3 -0.19 0.05 0.20 -0.04 1.64 1.66 1zmbB1 LEU 162 HG -0.83 -0.06 0.03 -0.04 1.64 0.75 1zmbB1 LEU 162 HD13 -0.19 -0.02 0.04 -0.04 0.93 0.72 1zmbB1 LEU 162 HD23 0.01 0.03 0.14 -0.04 0.89 1.03 1zmbB1 GLY 163 H 0.01 0.42 0.23 -0.55 8.43 8.55 1zmbB1 GLY 163 HA2 0.06 -0.04 0.08 -0.51 4.01 3.61 1zmbB1 GLY 163 HA3 0.13 0.05 0.15 -0.51 4.01 3.83 1zmbB1 LYS 164 H 0.05 -0.07 -0.30 -0.55 8.42 7.54 1zmbB1 LYS 164 HA 0.04 0.17 0.83 -0.75 4.32 4.62 1zmbB1 LYS 164 HB2 0.06 0.08 0.01 -0.04 1.87 1.97 1zmbB1 LYS 164 HB3 0.05 -0.09 -0.01 -0.04 1.79 1.69 1zmbB1 LYS 164 HG2 0.06 -0.03 -0.07 -0.04 1.46 1.38 1zmbB1 LYS 164 HG3 0.05 0.25 -0.72 -0.04 1.46 1.00 1zmbB1 LYS 164 HD2 0.05 0.01 -0.03 -0.04 1.69 1.68 1zmbB1 LYS 164 HD3 0.05 -0.13 -0.02 -0.04 1.68 1.54 1zmbB1 LYS 164 HE2 0.06 -0.06 0.04 -0.04 2.99 2.99 1zmbB1 LYS 164 HE3 0.08 -0.11 -0.00 -0.04 2.99 2.91 1zmbB1 GLU 165 H 0.06 0.19 0.10 -0.55 8.60 8.40 1zmbB1 GLU 165 HA 0.03 0.25 1.06 -0.75 4.29 4.87 1zmbB1 GLU 165 HB2 0.05 0.04 0.05 -0.04 2.09 2.19 1zmbB1 GLU 165 HB3 0.04 -0.01 -0.09 -0.04 1.99 1.89 1zmbB1 GLU 165 HG2 0.03 0.02 -0.00 -0.04 2.34 2.34 1zmbB1 GLU 165 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 1zmbB1 ARG 166 H 0.01 0.19 0.13 -0.55 8.46 8.24 1zmbB1 ARG 166 HA -0.06 0.08 0.35 -0.75 4.34 3.95 1zmbB1 ARG 166 HB2 0.02 -0.16 0.24 -0.04 1.90 1.96 1zmbB1 ARG 166 HB3 -0.03 0.06 0.13 -0.04 1.80 1.92 1zmbB1 ARG 166 HG2 0.07 -0.11 -0.50 -0.04 1.67 1.10 1zmbB1 ARG 166 HG3 0.16 0.04 -0.06 -0.04 1.67 1.77 1zmbB1 ARG 166 HD2 0.03 0.01 0.04 -0.04 3.22 3.27 1zmbB1 ARG 166 HD3 0.03 -0.05 0.04 -0.04 3.22 3.21 1zmbB1 PHE 167 H 0.23 0.22 0.19 -0.55 8.34 8.42 1zmbB1 PHE 167 HA -0.01 0.03 0.40 -0.75 4.62 4.29 1zmbB1 PHE 167 HB2 -0.05 0.27 0.16 -0.04 3.15 3.49 1zmbB1 PHE 167 HB3 -0.06 -0.07 0.06 -0.04 3.06 2.95 1zmbB1 PHE 167 HD2 -0.01 0.01 0.10 -0.04 7.28 7.34 1zmbB1 PHE 167 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 1zmbB1 PHE 167 HZ 0.01 0.03 0.00 -0.04 7.32 7.33 1zmbB1 GLY 168 H 0.10 0.55 -0.32 -0.55 8.43 8.21 1zmbB1 GLY 168 HA2 0.07 0.08 0.88 -0.51 4.01 4.53 1zmbB1 GLY 168 HA3 0.09 0.30 0.34 -0.51 4.01 4.23 1zmbB1 LYS 169 H 0.03 0.64 -0.27 -0.55 8.42 8.27 1zmbB1 LYS 169 HA 0.04 -0.10 0.05 -0.75 4.32 3.56 1zmbB1 LYS 169 HB2 0.01 -0.09 -0.47 -0.04 1.87 1.27 1zmbB1 LYS 169 HB3 -0.01 0.06 -0.14 -0.04 1.79 1.65 1zmbB1 LYS 169 HG2 0.01 -0.02 -0.19 -0.04 1.46 1.22 1zmbB1 LYS 169 HG3 0.02 0.05 -0.21 -0.04 1.46 1.28 1zmbB1 LYS 169 HD2 0.01 0.07 -0.13 -0.04 1.69 1.60 1zmbB1 LYS 169 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.50 1zmbB1 LYS 169 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1zmbB1 LYS 169 HE3 0.02 0.07 -0.01 -0.04 2.99 3.03 1zmbB1 GLY 170 H 0.02 0.18 -0.47 -0.55 8.43 7.62 1zmbB1 GLY 170 HA2 0.02 0.11 0.46 -0.51 4.01 4.09 1zmbB1 GLY 170 HA3 0.02 0.02 0.23 -0.51 4.01 3.78 1zmbB1 CYS 171 H 0.05 0.44 -0.32 -0.55 8.50 8.12 1zmbB1 CYS 171 HA 0.07 0.26 0.71 -0.75 4.58 4.87 1zmbB1 CYS 171 HB2 0.04 -0.06 0.38 -0.04 2.97 3.29 1zmbB1 CYS 171 HB3 0.08 -0.09 0.27 -0.04 2.97 3.19 1zmbB1 THR 172 H 0.07 0.37 -0.01 -0.55 8.28 8.15 1zmbB1 THR 172 HA 0.16 0.22 0.68 -0.75 4.39 4.69 1zmbB1 THR 172 HB 0.05 -0.02 0.17 -0.04 4.32 4.48 1zmbB1 THR 172 HG23 0.05 0.07 0.03 -0.04 1.22 1.34 1zmbB1 GLU 173 H 0.08 0.68 -0.07 -0.55 8.60 8.73 1zmbB1 GLU 173 HA 0.03 0.21 0.87 -0.75 4.29 4.65 1zmbB1 GLU 173 HB2 0.03 0.02 -0.44 -0.04 2.09 1.66 1zmbB1 GLU 173 HB3 -0.10 -0.06 0.09 -0.04 1.99 1.88 1zmbB1 GLU 173 HG2 -0.24 0.07 -0.08 -0.04 2.34 2.05 1zmbB1 GLU 173 HG3 -0.03 0.01 -0.20 -0.04 2.34 2.08 1zmbB1 TYR 174 H 0.21 0.39 -0.34 -0.55 8.29 8.00 1zmbB1 TYR 174 HA -0.03 0.05 0.37 -0.75 4.56 4.20 1zmbB1 TYR 174 HB2 -0.06 -0.06 0.04 -0.04 3.06 2.94 1zmbB1 TYR 174 HB3 -0.04 0.14 0.11 -0.04 2.98 3.16 1zmbB1 TYR 174 HD2 -0.04 0.07 -0.20 -0.04 7.15 6.94 1zmbB1 TYR 174 HE2 -0.04 0.06 -0.08 -0.04 6.85 6.74 1zmbB1 ASN 175 H -0.99 0.24 -0.23 -0.55 8.53 7.00 1zmbB1 ASN 175 HA -0.32 0.06 0.38 -0.75 4.76 4.13 1zmbB1 ASN 175 HB2 -0.95 0.08 0.07 -0.04 2.88 2.03 1zmbB1 ASN 175 HB3 -0.48 0.05 -0.06 -0.04 2.79 2.26 1zmbB1 ASN 175 HD21 -0.19 0.02 0.00 -0.04 7.03 6.82 1zmbB1 ASN 175 HD22 -0.36 0.01 -0.05 -0.04 7.74 7.30 1zmbB1 PHE 176 H -0.01 0.29 -0.43 -0.55 8.34 7.64 1zmbB1 PHE 176 HA -0.31 0.10 0.56 -0.75 4.62 4.21 1zmbB1 PHE 176 HB2 -0.61 0.19 0.13 -0.04 3.15 2.81 1zmbB1 PHE 176 HB3 -1.27 -0.04 0.01 -0.04 3.06 1.72 1zmbB1 PHE 176 HD2 -0.51 -0.03 0.02 -0.04 7.28 6.71 1zmbB1 PHE 176 HE2 -0.11 0.04 0.00 -0.04 7.38 7.27 1zmbB1 PHE 176 HZ -0.08 0.03 -0.00 -0.04 7.32 7.22 1zmbB1 ILE 177 H -0.06 0.37 -0.17 -0.55 8.25 7.84 1zmbB1 ILE 177 HA -0.08 0.05 0.58 -0.75 4.18 3.98 1zmbB1 ILE 177 HB -0.05 0.17 0.20 -0.04 1.89 2.16 1zmbB1 ILE 177 HG12 -0.01 0.07 0.00 -0.04 1.49 1.51 1zmbB1 ILE 177 HG13 -0.08 0.02 -0.18 -0.04 1.21 0.93 1zmbB1 ILE 177 HG23 -0.36 -0.03 -0.07 -0.04 0.93 0.44 1zmbB1 ILE 177 HD13 -0.19 0.04 0.04 -0.04 0.88 0.72 1zmbB1 ASN 178 H -0.06 0.47 -0.02 -0.55 8.53 8.38 1zmbB1 ASN 178 HA 0.03 0.03 0.41 -0.75 4.76 4.48 1zmbB1 ASN 178 HB2 -0.06 0.12 0.18 -0.04 2.88 3.08 1zmbB1 ASN 178 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.75 1zmbB1 ASN 178 HD21 0.22 0.21 0.01 -0.04 7.03 7.44 1zmbB1 ASN 178 HD22 0.13 0.02 -0.02 -0.04 7.74 7.83 1zmbB1 LYS 179 H -0.14 0.35 -0.36 -0.55 8.42 7.72 1zmbB1 LYS 179 HA -0.15 0.03 0.40 -0.75 4.32 3.86 1zmbB1 LYS 179 HB2 -0.19 0.09 0.17 -0.04 1.87 1.91 1zmbB1 LYS 179 HB3 -0.07 0.01 -0.04 -0.04 1.79 1.65 1zmbB1 LYS 179 HG2 -0.11 -0.00 0.03 -0.04 1.46 1.33 1zmbB1 LYS 179 HG3 -0.11 -0.03 0.06 -0.04 1.46 1.35 1zmbB1 LYS 179 HD2 -0.18 -0.02 0.01 -0.04 1.69 1.46 1zmbB1 LYS 179 HD3 -0.24 0.11 0.07 -0.04 1.68 1.57 1zmbB1 LYS 179 HE2 -0.50 -0.00 0.04 -0.04 2.99 2.49 1zmbB1 LYS 179 HE3 -0.31 -0.01 0.01 -0.04 2.99 2.63 1zmbB1 GLU 180 H -0.01 0.32 -0.28 -0.55 8.60 8.08 1zmbB1 GLU 180 HA 0.14 0.02 0.45 -0.75 4.29 4.15 1zmbB1 GLU 180 HB2 0.12 0.12 0.18 -0.04 2.09 2.47 1zmbB1 GLU 180 HB3 0.30 -0.13 0.05 -0.04 1.99 2.18 1zmbB1 GLU 180 HG2 0.15 0.27 0.19 -0.04 2.34 2.90 1zmbB1 GLU 180 HG3 0.30 0.08 0.16 -0.04 2.34 2.83 1zmbB1 LEU 181 H -0.04 0.51 -0.19 -0.55 8.37 8.11 1zmbB1 LEU 181 HA 0.02 0.04 0.38 -0.75 4.35 4.04 1zmbB1 LEU 181 HB2 0.02 0.02 0.14 -0.04 1.64 1.78 1zmbB1 LEU 181 HB3 0.22 0.04 -0.11 -0.04 1.64 1.75 1zmbB1 LEU 181 HG 0.00 0.11 -0.03 -0.04 1.64 1.68 1zmbB1 LEU 181 HD13 0.14 0.02 -0.05 -0.04 0.93 1.00 1zmbB1 LEU 181 HD23 0.29 -0.00 -0.05 -0.04 0.89 1.08 1zmbB1 GLN 182 H -0.42 0.67 -0.06 -0.55 8.47 8.12 1zmbB1 GLN 182 HA -1.02 0.01 0.36 -0.75 4.36 2.96 1zmbB1 GLN 182 HB2 -0.40 0.08 0.20 -0.04 2.15 1.99 1zmbB1 GLN 182 HB3 -0.41 -0.02 -0.02 -0.04 2.02 1.53 1zmbB1 GLN 182 HG2 -0.89 -0.02 -0.02 -0.04 2.40 1.43 1zmbB1 GLN 182 HG3 -2.05 -0.02 0.01 -0.04 2.39 0.29 1zmbB1 GLN 182 HE21 -0.07 -0.05 -0.09 -0.04 6.97 6.72 1zmbB1 GLN 182 HE22 -0.34 -0.05 -0.06 -0.04 7.69 7.21 1zmbB1 LYS 183 H -0.26 0.66 -0.04 -0.55 8.42 8.23 1zmbB1 LYS 183 HA -0.16 -0.02 0.32 -0.75 4.32 3.72 1zmbB1 LYS 183 HB2 0.04 0.03 0.13 -0.04 1.87 2.03 1zmbB1 LYS 183 HB3 0.17 0.02 0.12 -0.04 1.79 2.06 1zmbB1 LYS 183 HG2 0.21 0.00 -0.18 -0.04 1.46 1.45 1zmbB1 LYS 183 HG3 0.11 -0.02 0.01 -0.04 1.46 1.52 1zmbB1 LYS 183 HD2 0.18 -0.02 -0.06 -0.04 1.69 1.75 1zmbB1 LYS 183 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1zmbB1 LYS 183 HE2 0.12 0.03 -0.03 -0.04 2.99 3.07 1zmbB1 LYS 183 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 1zmbB1 PHE 184 H -0.00 0.53 -0.28 -0.55 8.34 8.03 1zmbB1 PHE 184 HA -0.34 -0.08 0.34 -0.75 4.62 3.78 1zmbB1 PHE 184 HB2 -0.57 -0.02 0.12 -0.04 3.15 2.64 1zmbB1 PHE 184 HB3 -0.29 0.17 0.10 -0.04 3.06 3.00 1zmbB1 PHE 184 HD2 -0.94 -0.01 -0.18 -0.04 7.28 6.11 1zmbB1 PHE 184 HE2 -0.31 -0.00 -0.14 -0.04 7.38 6.89 1zmbB1 PHE 184 HZ -0.26 0.02 -0.14 -0.04 7.32 6.89 1zmbB1 ALA 185 H -0.23 0.45 -0.26 -0.55 8.40 7.82 1zmbB1 ALA 185 HA -0.07 0.03 0.24 -0.75 4.34 3.79 1zmbB1 ALA 185 HB3 -0.09 -0.01 -0.08 -0.04 1.41 1.19 1zmbB1 PHE 186 H -0.84 0.38 -0.05 -0.55 8.34 7.29 1zmbB1 PHE 186 HA 0.13 0.05 0.41 -0.75 4.62 4.45 1zmbB1 PHE 186 HB2 -0.02 -0.02 0.07 -0.04 3.15 3.14 1zmbB1 PHE 186 HB3 0.01 -0.06 0.04 -0.04 3.06 3.01 1zmbB1 PHE 186 HD2 -0.34 0.00 -0.04 -0.04 7.28 6.85 1zmbB1 PHE 186 HE2 -0.33 -0.08 -0.08 -0.04 7.38 6.85 1zmbB1 PHE 186 HZ -0.24 -0.08 -0.05 -0.04 7.32 6.90 1zmbB1 GLU 187 H 0.02 0.50 -0.04 -0.55 8.60 8.53 1zmbB1 GLU 187 HA 0.04 -0.01 0.46 -0.75 4.29 4.03 1zmbB1 GLU 187 HB2 0.04 0.06 0.08 -0.04 2.09 2.22 1zmbB1 GLU 187 HB3 0.03 -0.09 -0.02 -0.04 1.99 1.87 1zmbB1 GLU 187 HG2 0.06 -0.05 0.01 -0.04 2.34 2.32 1zmbB1 GLU 187 HG3 0.12 0.02 0.05 -0.04 2.34 2.49 1zmbB1 GLN 188 H -0.31 0.62 -0.07 -0.55 8.47 8.15 1zmbB1 GLN 188 HA -0.22 -0.04 0.61 -0.75 4.36 3.96 1zmbB1 GLN 188 HB2 -0.74 0.13 0.03 -0.04 2.15 1.54 1zmbB1 GLN 188 HB3 -0.46 0.01 -0.02 -0.04 2.02 1.51 1zmbB1 GLN 188 HG2 -1.14 0.04 0.08 -0.04 2.40 1.34 1zmbB1 GLN 188 HG3 -1.90 -0.09 -0.03 -0.04 2.39 0.33 1zmbB1 GLN 188 HE21 -0.01 -0.04 -0.09 -0.04 6.97 6.79 1zmbB1 GLN 188 HE22 -0.01 -0.05 -0.10 -0.04 7.69 7.49 1zmbB1 ASP 189 H -0.13 0.02 0.17 -0.55 8.40 7.90 1zmbB1 ASP 189 HA -0.09 0.08 0.53 -0.75 4.63 4.40 1zmbB1 ASP 189 HB2 -0.06 -0.02 0.15 -0.04 2.71 2.74 1zmbB1 ASP 189 HB3 -0.04 0.04 0.02 -0.04 2.70 2.68 1zmbB1 ASN 190 H -0.11 0.11 0.19 -0.55 8.53 8.17 1zmbB1 ASN 190 HA -0.13 0.01 0.30 -0.75 4.76 4.19 1zmbB1 ASN 190 HB2 -0.02 0.19 -0.08 -0.04 2.88 2.94 1zmbB1 ASN 190 HB3 0.06 0.04 -0.02 -0.04 2.79 2.83 1zmbB1 ASN 190 HD21 0.01 -0.07 -0.02 -0.04 7.03 6.91 1zmbB1 ASN 190 HD22 -0.01 0.08 -0.24 -0.04 7.74 7.52 1zmbB1 CYS 191 H -0.48 0.33 -0.11 -0.55 8.50 7.69 1zmbB1 CYS 191 HA -0.14 0.35 0.95 -0.75 4.58 4.99 1zmbB1 CYS 191 HB2 -0.20 0.25 -0.02 -0.04 2.97 2.95 1zmbB1 CYS 191 HB3 -0.00 -0.15 -0.09 -0.04 2.97 2.68 1zmbB1 TYR 192 H 0.11 0.47 0.27 -0.55 8.29 8.58 1zmbB1 TYR 192 HA 0.47 0.11 0.87 -0.75 4.56 5.26 1zmbB1 TYR 192 HB2 0.10 -0.06 -0.07 -0.04 3.06 2.99 1zmbB1 TYR 192 HB3 0.09 0.18 -0.12 -0.04 2.98 3.09 1zmbB1 TYR 192 HD2 -0.19 -0.07 -0.33 -0.04 7.15 6.52 1zmbB1 TYR 192 HE2 -0.05 0.03 -0.14 -0.04 6.85 6.64 1zmbB1 PHE 193 H 0.93 0.09 0.13 -0.55 8.34 8.95 1zmbB1 PHE 193 HA 0.09 0.38 0.79 -0.75 4.62 5.13 1zmbB1 PHE 193 HB2 -0.10 0.07 0.02 -0.04 3.15 3.09 1zmbB1 PHE 193 HB3 0.09 -0.07 0.04 -0.04 3.06 3.07 1zmbB1 PHE 193 HD2 0.08 0.06 -0.23 -0.04 7.28 7.16 1zmbB1 PHE 193 HE2 0.08 -0.04 -0.17 -0.04 7.38 7.22 1zmbB1 PHE 193 HZ 0.08 -0.14 -0.04 -0.04 7.32 7.18 1zmbB1 VAL 194 H -0.92 0.39 0.26 -0.55 8.24 7.42 1zmbB1 VAL 194 HA -0.19 0.16 0.99 -0.75 4.13 4.33 1zmbB1 VAL 194 HB -0.51 -0.10 0.05 -0.04 2.12 1.53 1zmbB1 VAL 194 HG13 -0.05 0.04 -0.19 -0.04 0.97 0.72 1zmbB1 VAL 194 HG23 -0.39 0.04 -0.32 -0.04 0.95 0.24 1zmbB1 THR 195 H -0.10 0.82 0.21 -0.55 8.28 8.67 1zmbB1 THR 195 HA -0.08 -0.05 0.38 -0.75 4.39 3.89 1zmbB1 THR 195 HB 0.18 0.09 0.09 -0.04 4.32 4.64 1zmbB1 THR 195 HG23 0.09 0.08 -0.39 -0.04 1.22 0.96 1zmbB1 ALA 196 H 0.10 0.09 0.10 -0.55 8.40 8.14 1zmbB1 ALA 196 HA -0.11 0.29 0.81 -0.75 4.34 4.57 1zmbB1 ALA 196 HB3 -0.12 0.04 -0.21 -0.04 1.41 1.08 1zmbB1 SER 197 H 0.07 0.07 -0.15 -0.55 8.46 7.90 1zmbB1 SER 197 HA 0.04 0.01 0.41 -0.75 4.49 4.19 1zmbB1 SER 197 HB2 0.06 0.05 -0.05 -0.04 3.95 3.97 1zmbB1 SER 197 HB3 0.05 0.02 0.06 -0.04 3.93 4.02 1zmbB1 GLY 198 H 0.04 0.12 0.14 -0.55 8.43 8.17 1zmbB1 GLY 198 HA2 0.04 0.01 0.35 -0.51 4.01 3.89 1zmbB1 GLY 198 HA3 0.03 0.10 0.39 -0.51 4.01 4.02 1zmbB1 LEU 199 H -0.00 0.44 -0.87 -0.55 8.37 7.39 1zmbB1 LEU 199 HA -0.01 -0.04 0.43 -0.75 4.35 3.98 1zmbB1 LEU 199 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.60 1zmbB1 LEU 199 HB3 -0.09 -0.07 0.03 -0.04 1.64 1.47 1zmbB1 LEU 199 HG -0.13 0.18 -0.15 -0.04 1.64 1.50 1zmbB1 LEU 199 HD13 -0.80 -0.01 0.01 -0.04 0.93 0.09 1zmbB1 LEU 199 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1zmbB1 THR 200 H -0.03 0.03 0.22 -0.55 8.28 7.96 1zmbB1 THR 200 HA -0.00 0.21 0.86 -0.75 4.39 4.70 1zmbB1 THR 200 HB -0.10 0.02 0.14 -0.04 4.32 4.34 1zmbB1 THR 200 HG23 0.00 0.07 -0.04 -0.04 1.22 1.21 1zmbB1 CYS 201 H -0.40 0.24 0.14 -0.55 8.50 7.94 1zmbB1 CYS 201 HA -0.49 0.04 1.11 -0.75 4.58 4.49 1zmbB1 CYS 201 HB2 -0.72 -0.01 -0.16 -0.04 2.97 2.04 1zmbB1 CYS 201 HB3 -2.84 -0.05 -0.42 -0.04 2.97 -0.38 1zmbB1 ASN 202 H -0.27 0.65 0.17 -0.55 8.53 8.54 1zmbB1 ASN 202 HA -0.12 0.13 0.53 -0.75 4.76 4.55 1zmbB1 ASN 202 HB2 -0.15 -0.11 0.07 -0.04 2.88 2.65 1zmbB1 ASN 202 HB3 -0.08 0.05 0.18 -0.04 2.79 2.90 1zmbB1 ASN 202 HD21 -0.80 0.06 -0.04 -0.04 7.03 6.21 1zmbB1 ASN 202 HD22 -0.42 -0.01 -0.04 -0.04 7.74 7.22 1zmbB1 PRO 203 HA 0.01 0.13 0.43 -0.51 4.44 4.50 1zmbB1 PRO 203 HB2 0.08 0.02 0.07 -0.04 2.28 2.41 1zmbB1 PRO 203 HB3 0.05 0.07 0.10 -0.04 2.02 2.21 1zmbB1 PRO 203 HG2 0.12 0.09 0.10 -0.04 2.03 2.30 1zmbB1 PRO 203 HG3 0.07 0.08 0.10 -0.04 2.03 2.24 1zmbB1 PRO 203 HD2 0.24 0.11 0.22 -0.04 3.68 4.21 1zmbB1 PRO 203 HD3 0.14 0.12 0.25 -0.04 3.65 4.12 1zmbB1 ASP 204 H 0.02 0.11 -0.26 -0.55 8.40 7.72 1zmbB1 ASP 204 HA 0.16 0.13 0.32 -0.75 4.63 4.48 1zmbB1 ASP 204 HB2 -0.19 0.01 0.13 -0.04 2.71 2.61 1zmbB1 ASP 204 HB3 -0.10 0.10 0.08 -0.04 2.70 2.73 1zmbB1 GLY 205 H -0.04 0.47 -0.76 -0.55 8.43 7.56 1zmbB1 GLY 205 HA2 -0.05 0.10 0.16 -0.51 4.01 3.71 1zmbB1 GLY 205 HA3 0.05 0.04 0.24 -0.51 4.01 3.84 1zmbB1 ILE 206 H -0.09 -0.14 -0.46 -0.55 8.25 7.01 1zmbB1 ILE 206 HA 0.20 0.24 0.85 -0.75 4.18 4.72 1zmbB1 ILE 206 HB 0.02 0.07 -0.56 -0.04 1.89 1.38 1zmbB1 ILE 206 HG12 -0.10 -0.09 -0.11 -0.04 1.49 1.15 1zmbB1 ILE 206 HG13 0.03 -0.01 0.10 -0.04 1.21 1.30 1zmbB1 ILE 206 HG23 -0.56 -0.00 -0.21 -0.04 0.93 0.12 1zmbB1 ILE 206 HD13 -0.01 0.05 -0.03 -0.04 0.88 0.85 1zmbB1 HIS 207 H -0.12 -0.07 -0.02 -0.55 8.41 7.65 1zmbB1 HIS 207 HA 0.01 0.16 0.79 -0.75 4.63 4.84 1zmbB1 HIS 207 HB2 -0.15 -0.09 0.03 -0.04 3.26 3.01 1zmbB1 HIS 207 HB3 -0.14 0.15 -0.12 -0.04 3.20 3.06 1zmbB1 HIS 207 HD2 0.00 -0.02 -0.19 -0.04 6.97 6.72 1zmbB1 HIS 207 HE1 -0.11 0.06 -0.07 -0.04 7.75 7.59 1zmbB1 ILE 208 H 0.08 0.15 0.12 -0.55 8.25 8.05 1zmbB1 ILE 208 HA -0.19 0.18 0.47 -0.75 4.18 3.89 1zmbB1 ILE 208 HB -0.04 0.01 0.07 -0.04 1.89 1.89 1zmbB1 ILE 208 HG12 0.23 -0.00 -0.05 -0.04 1.49 1.63 1zmbB1 ILE 208 HG13 0.16 -0.10 0.09 -0.04 1.21 1.32 1zmbB1 ILE 208 HG23 -0.09 0.07 -0.13 -0.04 0.93 0.74 1zmbB1 ILE 208 HD13 -0.20 0.04 0.01 -0.04 0.88 0.68 1zmbB1 ASP 209 H -0.19 0.46 0.21 -0.55 8.40 8.34 1zmbB1 ASP 209 HA -0.26 0.13 0.48 -0.75 4.63 4.22 1zmbB1 ASP 209 HB2 -0.13 -0.06 0.07 -0.04 2.71 2.55 1zmbB1 ASP 209 HB3 -0.19 0.07 -0.20 -0.04 2.70 2.34 1zmbB1 ALA 210 H -0.16 0.11 0.17 -0.55 8.40 7.98 1zmbB1 ALA 210 HA -0.06 0.12 0.30 -0.75 4.34 3.95 1zmbB1 ALA 210 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.35 1zmbB1 ILE 211 H -0.02 0.12 -0.09 -0.55 8.25 7.70 1zmbB1 ILE 211 HA 0.04 0.17 0.34 -0.75 4.18 3.97 1zmbB1 ILE 211 HB -0.00 -0.12 0.05 -0.04 1.89 1.77 1zmbB1 ILE 211 HG12 0.01 -0.07 0.07 -0.04 1.49 1.45 1zmbB1 ILE 211 HG13 0.01 0.03 0.04 -0.04 1.21 1.25 1zmbB1 ILE 211 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 1zmbB1 ILE 211 HD13 0.03 0.05 0.05 -0.04 0.88 0.97 1zmbB1 SER 212 H -0.03 0.05 -0.31 -0.55 8.46 7.62 1zmbB1 SER 212 HA 0.02 0.08 0.43 -0.75 4.49 4.26 1zmbB1 SER 212 HB2 -0.06 0.13 0.08 -0.04 3.95 4.05 1zmbB1 SER 212 HB3 -0.05 0.01 0.12 -0.04 3.93 3.97 1zmbB1 GLN 213 H -0.01 0.47 -0.33 -0.55 8.47 8.06 1zmbB1 GLN 213 HA 0.11 0.01 0.37 -0.75 4.36 4.11 1zmbB1 GLN 213 HB2 -0.04 0.15 -0.13 -0.04 2.15 2.09 1zmbB1 GLN 213 HB3 -0.01 0.09 -0.15 -0.04 2.02 1.92 1zmbB1 GLN 213 HG2 -0.05 0.19 -0.18 -0.04 2.40 2.32 1zmbB1 GLN 213 HG3 -0.01 -0.09 -0.54 -0.04 2.39 1.70 1zmbB1 GLN 213 HE21 -0.05 0.11 0.11 -0.04 6.97 7.10 1zmbB1 GLN 213 HE22 -0.07 -0.11 0.12 -0.04 7.69 7.59 1zmbB1 ARG 214 H 0.05 0.43 -0.29 -0.55 8.46 8.10 1zmbB1 ARG 214 HA 0.06 0.03 0.53 -0.75 4.34 4.21 1zmbB1 ARG 214 HB2 0.08 0.15 0.20 -0.04 1.90 2.29 1zmbB1 ARG 214 HB3 0.11 -0.02 0.00 -0.04 1.80 1.85 1zmbB1 ARG 214 HG2 0.05 0.03 -0.05 -0.04 1.67 1.66 1zmbB1 ARG 214 HG3 0.14 0.01 -0.03 -0.04 1.67 1.75 1zmbB1 ARG 214 HD2 0.18 0.04 -0.00 -0.04 3.22 3.40 1zmbB1 ARG 214 HD3 0.07 -0.13 0.06 -0.04 3.22 3.17 1zmbB1 LYS 215 H 0.08 0.37 -0.05 -0.55 8.42 8.27 1zmbB1 LYS 215 HA 0.08 0.07 0.41 -0.75 4.32 4.13 1zmbB1 LYS 215 HB2 0.09 0.08 0.08 -0.04 1.87 2.08 1zmbB1 LYS 215 HB3 0.09 -0.05 0.01 -0.04 1.79 1.80 1zmbB1 LYS 215 HG2 0.05 -0.01 -0.06 -0.04 1.46 1.41 1zmbB1 LYS 215 HG3 0.06 0.21 0.07 -0.04 1.46 1.76 1zmbB1 LYS 215 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1zmbB1 LYS 215 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.61 1zmbB1 LYS 215 HE2 0.04 -0.03 -0.09 -0.04 2.99 2.87 1zmbB1 LYS 215 HE3 0.04 -0.01 -0.12 -0.04 2.99 2.86 1zmbB1 PHE 216 H 0.24 0.52 -0.24 -0.55 8.34 8.30 1zmbB1 PHE 216 HA 0.12 0.03 0.36 -0.75 4.62 4.37 1zmbB1 PHE 216 HB2 0.04 0.20 0.17 -0.04 3.15 3.53 1zmbB1 PHE 216 HB3 0.00 0.07 0.06 -0.04 3.06 3.15 1zmbB1 PHE 216 HD2 0.01 -0.01 0.03 -0.04 7.28 7.27 1zmbB1 PHE 216 HE2 -0.14 0.09 -0.11 -0.04 7.38 7.19 1zmbB1 PHE 216 HZ 0.31 0.02 -0.03 -0.04 7.32 7.58 1zmbB1 GLY 217 H 0.15 0.33 -0.41 -0.55 8.43 7.95 1zmbB1 GLY 217 HA2 0.00 0.05 0.45 -0.51 4.01 4.00 1zmbB1 GLY 217 HA3 0.07 0.10 0.37 -0.51 4.01 4.04 1zmbB1 LEU 218 H 0.13 0.36 -0.24 -0.55 8.37 8.08 1zmbB1 LEU 218 HA 0.14 0.09 0.37 -0.75 4.35 4.19 1zmbB1 LEU 218 HB2 0.11 0.13 0.16 -0.04 1.64 1.99 1zmbB1 LEU 218 HB3 0.09 -0.07 -0.03 -0.04 1.64 1.59 1zmbB1 LEU 218 HG 0.03 0.14 0.04 -0.04 1.64 1.81 1zmbB1 LEU 218 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.80 1zmbB1 LEU 218 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.73 1zmbB1 ARG 219 H 0.20 0.43 -0.14 -0.55 8.46 8.40 1zmbB1 ARG 219 HA 0.14 -0.01 0.38 -0.75 4.34 4.09 1zmbB1 ARG 219 HB2 0.21 0.16 0.04 -0.04 1.90 2.27 1zmbB1 ARG 219 HB3 0.12 -0.02 0.04 -0.04 1.80 1.89 1zmbB1 ARG 219 HG2 0.14 -0.17 0.04 -0.04 1.67 1.64 1zmbB1 ARG 219 HG3 0.20 0.22 0.06 -0.04 1.67 2.11 1zmbB1 ARG 219 HD2 0.37 0.10 -0.03 -0.04 3.22 3.61 1zmbB1 ARG 219 HD3 0.16 0.01 -0.09 -0.04 3.22 3.26 1zmbB1 TYR 220 H 0.35 0.37 -0.39 -0.55 8.29 8.07 1zmbB1 TYR 220 HA 0.09 0.03 0.37 -0.75 4.56 4.30 1zmbB1 TYR 220 HB2 0.12 0.13 0.16 -0.04 3.06 3.44 1zmbB1 TYR 220 HB3 0.18 0.02 -0.11 -0.04 2.98 3.03 1zmbB1 TYR 220 HD2 -0.36 0.17 -0.03 -0.04 7.15 6.89 1zmbB1 TYR 220 HE2 -0.91 0.02 -0.07 -0.04 6.85 5.85 1zmbB1 PHE 221 H 0.52 0.45 -0.15 -0.55 8.34 8.61 1zmbB1 PHE 221 HA 0.26 0.06 0.44 -0.75 4.62 4.63 1zmbB1 PHE 221 HB2 -0.41 0.05 0.12 -0.04 3.15 2.86 1zmbB1 PHE 221 HB3 -0.03 0.06 0.12 -0.04 3.06 3.16 1zmbB1 PHE 221 HD2 -0.42 -0.01 -0.10 -0.04 7.28 6.71 1zmbB1 PHE 221 HE2 -0.10 0.02 -0.07 -0.04 7.38 7.19 1zmbB1 PHE 221 HZ -0.61 0.04 -0.03 -0.04 7.32 6.68 1zmbB1 GLU 222 H 0.22 0.63 -0.12 -0.55 8.60 8.79 1zmbB1 GLU 222 HA 0.01 0.00 0.36 -0.75 4.29 3.90 1zmbB1 GLU 222 HB2 0.11 -0.00 0.05 -0.04 2.09 2.21 1zmbB1 GLU 222 HB3 0.10 0.13 0.14 -0.04 1.99 2.32 1zmbB1 GLU 222 HG2 0.06 -0.11 -0.05 -0.04 2.34 2.20 1zmbB1 GLU 222 HG3 0.04 0.04 -0.23 -0.04 2.34 2.15 1zmbB1 ALA 223 H 0.11 0.42 -0.43 -0.55 8.40 7.95 1zmbB1 ALA 223 HA -0.05 -0.01 0.39 -0.75 4.34 3.92 1zmbB1 ALA 223 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 1zmbB1 PHE 224 H 0.29 0.45 -0.08 -0.55 8.34 8.44 1zmbB1 PHE 224 HA 0.05 0.06 0.43 -0.75 4.62 4.40 1zmbB1 PHE 224 HB2 0.40 -0.01 0.05 -0.04 3.15 3.55 1zmbB1 PHE 224 HB3 0.25 -0.04 0.20 -0.04 3.06 3.43 1zmbB1 PHE 224 HD2 0.23 -0.02 -0.04 -0.04 7.28 7.41 1zmbB1 PHE 224 HE2 0.52 0.10 -0.05 -0.04 7.38 7.91 1zmbB1 PHE 224 HZ 0.57 0.00 -0.08 -0.04 7.32 7.77 1zmbB1 PHE 225 H -0.12 0.72 0.03 -0.55 8.34 8.42 1zmbB1 PHE 225 HA -0.55 0.06 0.38 -0.75 4.62 3.76 1zmbB1 PHE 225 HB2 -1.38 0.01 0.09 -0.04 3.15 1.82 1zmbB1 PHE 225 HB3 -0.54 -0.02 0.02 -0.04 3.06 2.49 1zmbB1 PHE 225 HD2 -0.18 -0.01 -0.06 -0.04 7.28 6.98 1zmbB1 PHE 225 HE2 -0.08 -0.02 -0.01 -0.04 7.38 7.23 1zmbB1 PHE 225 HZ -0.07 -0.02 0.02 -0.04 7.32 7.21 1zmbB1 ASN 226 H -0.18 0.31 -0.37 -0.55 8.53 7.74 1zmbB1 ASN 226 HA -0.34 0.16 0.80 -0.75 4.76 4.63 1zmbB1 ASN 226 HB2 -0.12 0.13 0.01 -0.04 2.88 2.86 1zmbB1 ASN 226 HB3 -0.13 -0.08 0.07 -0.04 2.79 2.61 1zmbB1 ASN 226 HD21 0.10 -0.11 -0.03 -0.04 7.03 6.95 1zmbB1 ASN 226 HD22 -0.00 0.35 0.09 -0.04 7.74 8.14 1zmbB1 ARG 227 H -0.41 0.29 -0.45 -0.55 8.46 7.34 1zmbB1 ARG 227 HA -1.02 0.11 0.36 -0.75 4.34 3.04 1zmbB1 ARG 227 HB2 -0.31 0.02 -0.27 -0.04 1.90 1.30 1zmbB1 ARG 227 HB3 -0.35 -0.10 0.23 -0.04 1.80 1.55 1zmbB1 ARG 227 HG2 -0.25 -0.02 0.06 -0.04 1.67 1.42 1zmbB1 ARG 227 HG3 -0.36 0.18 -0.00 -0.04 1.67 1.45 1zmbB1 ARG 227 HD2 -0.17 -0.03 -0.02 -0.04 3.22 2.95 1zmbB1 ARG 227 HD3 -0.05 -0.08 0.03 -0.04 3.22 3.07 1zmbB1 LYS 228 H -0.42 0.34 0.03 -0.55 8.42 7.81 1zmbB1 LYS 228 HA -0.23 0.16 0.78 -0.75 4.32 4.29 1zmbB1 LYS 228 HB2 -0.05 -0.12 0.09 -0.04 1.87 1.74 1zmbB1 LYS 228 HB3 -0.13 0.16 -0.21 -0.04 1.79 1.57 1zmbB1 LYS 228 HG2 -0.11 0.06 -0.19 -0.04 1.46 1.18 1zmbB1 LYS 228 HG3 -0.02 -0.06 -0.48 -0.04 1.46 0.85 1zmbB1 LYS 228 HD2 -0.05 0.04 -0.09 -0.04 1.69 1.56 1zmbB1 LYS 228 HD3 -0.02 -0.04 -0.13 -0.04 1.68 1.46 1zmbB1 LYS 228 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1zmbB1 LYS 228 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.85 1zmbB1 HIS 229 H 0.03 0.13 0.15 -0.55 8.41 8.18 1zmbB1 HIS 229 HA 0.24 0.24 0.84 -0.75 4.63 5.20 1zmbB1 HIS 229 HB2 0.19 -0.04 0.15 -0.04 3.26 3.52 1zmbB1 HIS 229 HB3 0.35 -0.04 -0.02 -0.04 3.20 3.45 1zmbB1 HIS 229 HD2 0.14 -0.04 0.04 -0.04 6.97 7.07 1zmbB1 HIS 229 HE1 0.14 0.47 0.01 -0.04 7.75 8.32 1zmbB1 VAL 230 H 0.18 0.66 0.25 -0.55 8.24 8.78 1zmbB1 VAL 230 HA 0.11 0.11 0.76 -0.75 4.13 4.35 1zmbB1 VAL 230 HB 0.04 -0.05 0.30 -0.04 2.12 2.36 1zmbB1 VAL 230 HG13 0.08 -0.04 -0.02 -0.04 0.97 0.95 1zmbB1 VAL 230 HG23 0.06 0.08 -0.09 -0.04 0.95 0.96 1zmbB1 LEU 231 H 0.15 0.31 0.05 -0.55 8.37 8.33 1zmbB1 LEU 231 HA 0.24 0.04 0.58 -0.75 4.35 4.45 1zmbB1 LEU 231 HB2 0.11 0.03 0.00 -0.04 1.64 1.75 1zmbB1 LEU 231 HB3 0.15 -0.03 0.09 -0.04 1.64 1.80 1zmbB1 LEU 231 HG 0.21 0.12 -0.13 -0.04 1.64 1.80 1zmbB1 LEU 231 HD13 0.06 0.00 -0.01 -0.04 0.93 0.94 1zmbB1 LEU 231 HD23 0.34 -0.00 -0.16 -0.04 0.89 1.02 1zmbB1 GLU 232 H 0.10 0.18 -0.13 -0.55 8.60 8.20 1zmbB1 GLU 232 HA 0.08 0.15 0.79 -0.75 4.29 4.56 1zmbB1 GLU 232 HB2 0.06 -0.05 -0.04 -0.04 2.09 2.03 1zmbB1 GLU 232 HB3 0.06 0.13 -0.03 -0.04 1.99 2.10 1zmbB1 GLU 232 HG2 0.05 -0.00 -0.03 -0.04 2.34 2.31 1zmbB1 GLU 232 HG3 0.06 0.09 -0.04 -0.04 2.34 2.42 1zmbB1 PRO 233 HA 0.08 0.06 0.46 -0.51 4.44 4.54 1zmbB1 PRO 233 HB2 0.06 0.10 -0.05 -0.04 2.28 2.35 1zmbB1 PRO 233 HB3 0.07 0.07 -0.01 -0.04 2.02 2.11 1zmbB1 PRO 233 HG2 0.05 0.03 0.00 -0.04 2.03 2.07 1zmbB1 PRO 233 HG3 0.05 0.01 -0.04 -0.04 2.03 2.01 1zmbB1 PRO 233 HD2 0.06 0.08 0.17 -0.04 3.68 3.95 1zmbB1 PRO 233 HD3 0.07 0.08 0.03 -0.04 3.65 3.78 1zmbB1 LEU 234 H 0.08 0.10 0.12 -0.55 8.37 8.12 1zmbB1 LEU 234 HA 0.05 0.10 0.41 -0.75 4.35 4.16 1zmbB1 LEU 234 HB2 0.06 -0.03 0.05 -0.04 1.64 1.69 1zmbB1 LEU 234 HB3 0.04 -0.10 -0.11 -0.04 1.64 1.44 1zmbB1 LEU 234 HG 0.06 0.04 -0.01 -0.04 1.64 1.68 1zmbB1 LEU 234 HD13 0.08 0.02 -0.01 -0.04 0.93 0.98 1zmbB1 LEU 234 HD23 0.08 0.02 -0.14 -0.04 0.89 0.81 1zmbB1 ILE 235 H 0.03 0.16 0.14 -0.55 8.25 8.03 1zmbB1 ILE 235 HA 0.03 0.17 0.46 -0.75 4.18 4.08 1zmbB1 ILE 235 HB 0.02 0.02 0.03 -0.04 1.89 1.92 1zmbB1 ILE 235 HG12 0.02 0.00 -0.02 -0.04 1.49 1.44 1zmbB1 ILE 235 HG13 0.02 0.07 0.02 -0.04 1.21 1.27 1zmbB1 ILE 235 HG23 0.03 0.03 0.05 -0.04 0.93 0.99 1zmbB1 ILE 235 HD13 0.02 -0.01 0.11 -0.04 0.88 0.96 1zmbB1 ASN 236 H 0.02 0.15 -0.07 -0.55 8.53 8.09 1zmbB1 ASN 236 HA 0.01 0.15 0.55 -0.75 4.76 4.72 1zmbB1 ASN 236 HB2 -0.00 -0.03 0.12 -0.04 2.88 2.93 1zmbB1 ASN 236 HB3 0.01 0.07 0.04 -0.04 2.79 2.86 1zmbB1 ASN 236 HD21 0.01 0.08 -0.02 -0.04 7.03 7.06 1zmbB1 ASN 236 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 1zmbB1 GLU 237 H 0.03 0.38 -1.02 -0.55 8.60 7.44 1zmbB1 GLU 237 HA 0.02 0.05 0.20 -0.75 4.29 3.82 1zmbB1 GLU 237 HB2 0.04 0.34 0.01 -0.04 2.09 2.44 1zmbB1 GLU 237 HB3 0.04 -0.03 -0.03 -0.04 1.99 1.92 1zmbB1 GLU 237 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.31 1zmbB1 GLU 237 HG3 0.06 -0.03 0.02 -0.04 2.34 2.35 1zmbB1 ASN 238 H 0.02 0.17 -0.13 -0.55 8.53 8.03 1zmbB1 ASN 238 HA 0.01 0.10 0.46 -0.75 4.76 4.58 1zmbB1 ASN 238 HB2 0.02 -0.01 0.10 -0.04 2.88 2.95 1zmbB1 ASN 238 HB3 0.02 0.05 -0.05 -0.04 2.79 2.77 1zmbB1 ASN 238 HD21 0.03 0.01 -0.00 -0.04 7.03 7.02 1zmbB1 ASN 238 HD22 0.02 0.02 0.00 -0.04 7.74 7.75 1zmbB1 GLU 239 H -0.00 0.09 -0.14 -0.55 8.60 8.01 1zmbB1 GLU 239 HA -0.01 0.06 0.38 -0.75 4.29 3.97 1zmbB1 GLU 239 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.11 1zmbB1 GLU 239 HB3 -0.01 0.01 0.05 -0.04 1.99 2.01 1zmbB1 GLU 239 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.26 1zmbB1 GLU 239 HG3 -0.02 0.05 -0.25 -0.04 2.34 2.08 1zmbB1 LEU 240 H -0.03 0.76 -0.22 -0.55 8.37 8.34 1zmbB1 LEU 240 HA -0.05 0.03 0.39 -0.75 4.35 3.96 1zmbB1 LEU 240 HB2 -0.02 0.26 -0.03 -0.04 1.64 1.81 1zmbB1 LEU 240 HB3 -0.04 0.05 -0.05 -0.04 1.64 1.56 1zmbB1 LEU 240 HG -0.04 0.05 -0.04 -0.04 1.64 1.56 1zmbB1 LEU 240 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1zmbB1 LEU 240 HD23 0.02 -0.03 -0.12 -0.04 0.89 0.71 1zmbB1 LEU 241 H -0.10 0.36 -0.30 -0.55 8.37 7.79 1zmbB1 LEU 241 HA -0.35 0.08 0.44 -0.75 4.35 3.77 1zmbB1 LEU 241 HB2 -0.13 0.15 0.21 -0.04 1.64 1.83 1zmbB1 LEU 241 HB3 -0.51 -0.03 -0.02 -0.04 1.64 1.05 1zmbB1 LEU 241 HG -0.06 0.13 0.04 -0.04 1.64 1.71 1zmbB1 LEU 241 HD13 0.04 -0.05 -0.10 -0.04 0.93 0.79 1zmbB1 LEU 241 HD23 -0.10 0.02 -0.07 -0.04 0.89 0.71 1zmbB1 ASN 242 H -0.13 0.44 0.00 -0.55 8.53 8.30 1zmbB1 ASN 242 HA 0.03 0.03 0.39 -0.75 4.76 4.45 1zmbB1 ASN 242 HB2 -0.01 0.05 0.12 -0.04 2.88 3.00 1zmbB1 ASN 242 HB3 0.04 -0.00 0.00 -0.04 2.79 2.78 1zmbB1 ASN 242 HD21 0.05 -0.05 -0.06 -0.04 7.03 6.93 1zmbB1 ASN 242 HD22 0.02 -0.05 -0.08 -0.04 7.74 7.59 1zmbB1 LEU 243 H -0.11 0.43 -0.48 -0.55 8.37 7.66 1zmbB1 LEU 243 HA -0.03 0.00 0.41 -0.75 4.35 3.97 1zmbB1 LEU 243 HB2 -0.06 0.15 0.16 -0.04 1.64 1.85 1zmbB1 LEU 243 HB3 -0.07 0.08 -0.03 -0.04 1.64 1.58 1zmbB1 LEU 243 HG -0.04 0.00 0.01 -0.04 1.64 1.58 1zmbB1 LEU 243 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 1zmbB1 LEU 243 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1zmbB1 ASN 244 H -0.21 0.36 -0.25 -0.55 8.53 7.88 1zmbB1 ASN 244 HA -0.05 0.09 0.53 -0.75 4.76 4.57 1zmbB1 ASN 244 HB2 -0.27 0.08 0.08 -0.04 2.88 2.72 1zmbB1 ASN 244 HB3 -0.06 -0.02 -0.02 -0.04 2.79 2.65 1zmbB1 ASN 244 HD21 -0.15 -0.04 -0.10 -0.04 7.03 6.69 1zmbB1 ASN 244 HD22 -0.14 -0.06 -0.16 -0.04 7.74 7.34 1zmbB1 TYR 245 H -0.14 0.29 -0.19 -0.55 8.29 7.70 1zmbB1 TYR 245 HA 0.06 0.08 0.45 -0.75 4.56 4.40 1zmbB1 TYR 245 HB2 0.02 0.02 0.12 -0.04 3.06 3.17 1zmbB1 TYR 245 HB3 0.04 -0.04 0.01 -0.04 2.98 2.95 1zmbB1 TYR 245 HD2 0.02 -0.00 -0.14 -0.04 7.15 6.98 1zmbB1 TYR 245 HE2 -0.00 -0.04 -0.09 -0.04 6.85 6.68 1zmbB1 ALA 246 H 0.07 0.41 -0.22 -0.55 8.40 8.12 1zmbB1 ALA 246 HA 0.04 0.02 0.43 -0.75 4.34 4.07 1zmbB1 ALA 246 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 1zmbB1 ARG 247 H 0.02 0.15 -0.50 -0.55 8.46 7.58 1zmbB1 ARG 247 HA -0.03 -0.10 0.33 -0.75 4.34 3.78 1zmbB1 ARG 247 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 1zmbB1 ARG 247 HB3 0.04 0.04 -0.05 -0.04 1.80 1.79 1zmbB1 ARG 247 HG2 -0.01 -0.11 0.09 -0.04 1.67 1.60 1zmbB1 ARG 247 HG3 0.00 -0.03 0.02 -0.04 1.67 1.63 1zmbB1 ARG 247 HD2 0.02 0.30 -0.28 -0.04 3.22 3.23 1zmbB1 ARG 247 HD3 0.03 -0.07 -0.01 -0.04 3.22 3.13 1zmbB1 THR 248 H -0.06 0.01 0.18 -0.55 8.28 7.87 1zmbB1 THR 248 HA -0.22 0.11 0.63 -0.75 4.39 4.16 1zmbB1 THR 248 HB -0.04 -0.06 0.12 -0.04 4.32 4.29 1zmbB1 THR 248 HG23 -0.05 0.03 -0.03 -0.04 1.22 1.13 1zmbB1 HIS 249 H -0.26 0.11 0.19 -0.55 8.41 7.90 1zmbB1 HIS 249 HA -0.01 0.14 0.67 -0.75 4.63 4.67 1zmbB1 HIS 249 HB2 -0.09 -0.02 0.09 -0.04 3.26 3.21 1zmbB1 HIS 249 HB3 -0.08 -0.10 0.10 -0.04 3.20 3.08 1zmbB1 HIS 249 HD2 -0.26 -0.05 0.04 -0.04 6.97 6.65 1zmbB1 HIS 249 HE1 0.33 0.01 -0.01 -0.04 7.75 8.04 1zmbB1 THR 250 H 0.09 0.09 0.22 -0.55 8.28 8.13 1zmbB1 THR 250 HA 0.03 0.19 0.49 -0.75 4.39 4.34 1zmbB1 THR 250 HB 0.03 -0.20 0.13 -0.04 4.32 4.23 1zmbB1 THR 250 HG23 0.01 -0.03 0.15 -0.04 1.22 1.32 1zmbB1 LYS 251 H 0.01 0.19 0.20 -0.55 8.42 8.26 1zmbB1 LYS 251 HA 0.01 0.17 0.46 -0.75 4.32 4.20 1zmbB1 LYS 251 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 1zmbB1 LYS 251 HB3 0.01 -0.06 0.13 -0.04 1.79 1.82 1zmbB1 LYS 251 HG2 -0.00 -0.05 -0.12 -0.04 1.46 1.24 1zmbB1 LYS 251 HG3 -0.01 0.09 0.03 -0.04 1.46 1.53 1zmbB1 LYS 251 HD2 -0.01 0.14 -0.02 -0.04 1.69 1.76 1zmbB1 LYS 251 HD3 -0.01 0.03 0.05 -0.04 1.68 1.70 1zmbB1 LYS 251 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1zmbB1 LYS 251 HE3 0.00 -0.08 -0.00 -0.04 2.99 2.87 1zmbB1 ALA 252 H 0.02 0.08 -0.04 -0.55 8.40 7.91 1zmbB1 ALA 252 HA 0.04 0.12 0.36 -0.75 4.34 4.11 1zmbB1 ALA 252 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1zmbB1 GLU 253 H 0.02 0.01 -0.41 -0.55 8.60 7.67 1zmbB1 GLU 253 HA 0.01 0.12 0.45 -0.75 4.29 4.11 1zmbB1 GLU 253 HB2 -0.01 0.09 0.13 -0.04 2.09 2.26 1zmbB1 GLU 253 HB3 -0.11 0.13 0.03 -0.04 1.99 1.99 1zmbB1 GLU 253 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.30 1zmbB1 GLU 253 HG3 0.01 -0.11 0.10 -0.04 2.34 2.30 1zmbB1 LYS 254 H -0.00 0.59 -0.06 -0.55 8.42 8.39 1zmbB1 LYS 254 HA -0.10 0.03 0.43 -0.75 4.32 3.92 1zmbB1 LYS 254 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 1zmbB1 LYS 254 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 1zmbB1 LYS 254 HG2 0.01 0.34 0.16 -0.04 1.46 1.93 1zmbB1 LYS 254 HG3 -0.00 0.08 0.01 -0.04 1.46 1.50 1zmbB1 LYS 254 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.61 1zmbB1 LYS 254 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 1zmbB1 LYS 254 HE2 0.03 -0.08 -0.00 -0.04 2.99 2.89 1zmbB1 LYS 254 HE3 0.03 0.21 -0.15 -0.04 2.99 3.04 1zmbB1 ILE 255 H 0.04 0.29 -0.61 -0.55 8.25 7.42 1zmbB1 ILE 255 HA 0.03 0.08 0.53 -0.75 4.18 4.07 1zmbB1 ILE 255 HB 0.06 0.10 0.10 -0.04 1.89 2.11 1zmbB1 ILE 255 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.42 1zmbB1 ILE 255 HG13 0.00 0.24 0.03 -0.04 1.21 1.44 1zmbB1 ILE 255 HG23 0.05 -0.02 -0.06 -0.04 0.93 0.86 1zmbB1 ILE 255 HD13 -0.00 -0.04 -0.09 -0.04 0.88 0.71 1zmbB1 TYR 256 H 0.17 0.34 -0.28 -0.55 8.29 7.96 1zmbB1 TYR 256 HA 0.06 0.02 0.53 -0.75 4.56 4.41 1zmbB1 TYR 256 HB2 0.02 0.06 0.19 -0.04 3.06 3.29 1zmbB1 TYR 256 HB3 0.01 0.17 0.27 -0.04 2.98 3.38 1zmbB1 TYR 256 HD2 0.05 -0.01 -0.06 -0.04 7.15 7.08 1zmbB1 TYR 256 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1zmbB1 ILE 257 H 0.10 0.38 -0.01 -0.55 8.25 8.18 1zmbB1 ILE 257 HA 0.02 0.07 0.33 -0.75 4.18 3.86 1zmbB1 ILE 257 HB 0.06 -0.02 0.06 -0.04 1.89 1.95 1zmbB1 ILE 257 HG12 -0.03 0.06 0.10 -0.04 1.49 1.58 1zmbB1 ILE 257 HG13 0.01 0.05 -0.28 -0.04 1.21 0.95 1zmbB1 ILE 257 HG23 -0.06 0.04 0.03 -0.04 0.93 0.90 1zmbB1 ILE 257 HD13 -0.12 -0.02 -0.00 -0.04 0.88 0.69 1zmbB1 LYS 258 H 0.06 0.15 -0.68 -0.55 8.42 7.40 1zmbB1 LYS 258 HA 0.10 0.04 0.50 -0.75 4.32 4.20 1zmbB1 LYS 258 HB2 0.08 0.16 0.11 -0.04 1.87 2.17 1zmbB1 LYS 258 HB3 0.25 -0.03 -0.10 -0.04 1.79 1.88 1zmbB1 LYS 258 HG2 0.02 0.01 -0.09 -0.04 1.46 1.37 1zmbB1 LYS 258 HG3 0.13 -0.09 -0.00 -0.04 1.46 1.45 1zmbB1 LYS 258 HD2 0.04 -0.02 -0.18 -0.04 1.69 1.49 1zmbB1 LYS 258 HD3 0.02 0.14 -0.01 -0.04 1.68 1.78 1zmbB1 LYS 258 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1zmbB1 LYS 258 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.89 1zmbB1 SER 259 H 0.10 0.41 -0.20 -0.55 8.46 8.23 1zmbB1 SER 259 HA 0.04 -0.04 0.31 -0.75 4.49 4.05 1zmbB1 SER 259 HB2 -0.07 0.15 0.23 -0.04 3.95 4.22 1zmbB1 SER 259 HB3 0.03 -0.11 0.14 -0.04 3.93 3.96 1zmbB1 ASP 261 HA -0.03 -0.06 0.27 -0.75 4.63 4.05 1zmbB1 ASP 261 HB2 0.06 0.13 0.12 -0.04 2.71 2.97 1zmbB1 ASP 261 HB3 0.04 -0.14 -0.14 -0.04 2.70 2.42 1zmbB1 PHE 262 H -0.03 0.60 -0.74 -0.55 8.34 7.62 1zmbB1 PHE 262 HA -0.15 -0.02 0.49 -0.75 4.62 4.18 1zmbB1 PHE 262 HB2 -0.61 -0.01 0.02 -0.04 3.15 2.51 1zmbB1 PHE 262 HB3 -0.88 0.15 0.11 -0.04 3.06 2.41 1zmbB1 PHE 262 HD2 -0.32 0.12 -0.15 -0.04 7.28 6.88 1zmbB1 PHE 262 HE2 0.05 -0.09 -0.05 -0.04 7.38 7.25 1zmbB1 PHE 262 HZ 0.09 -0.05 -0.00 -0.04 7.32 7.31 1zmbB1 ALA 263 H -0.18 0.63 0.41 -0.55 8.40 8.71 1zmbB1 ALA 263 HA -0.39 -0.01 0.43 -0.75 4.34 3.62 1zmbB1 ALA 263 HB3 -0.14 0.02 0.07 -0.04 1.41 1.32 1zmbB1 LEU 264 H -0.17 0.15 -0.50 -0.55 8.37 7.31 1zmbB1 LEU 264 HA -0.13 0.14 0.66 -0.75 4.35 4.27 1zmbB1 LEU 264 HB2 -0.09 0.04 0.00 -0.04 1.64 1.55 1zmbB1 LEU 264 HB3 -0.08 -0.04 0.10 -0.04 1.64 1.59 1zmbB1 LEU 264 HG -0.11 -0.01 -0.14 -0.04 1.64 1.35 1zmbB1 LEU 264 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.80 1zmbB1 LEU 264 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.71 1zmbB1 GLY 265 H -0.28 0.53 -0.36 -0.55 8.43 7.78 1zmbB1 GLY 265 HA2 -0.20 0.04 0.36 -0.51 4.01 3.70 1zmbB1 GLY 265 HA3 -0.13 0.04 0.52 -0.51 4.01 3.93 1zmbB1 LYS 266 H -0.08 0.51 -0.04 -0.55 8.42 8.26 1zmbB1 LYS 266 HA -0.02 0.06 0.49 -0.75 4.32 4.09 1zmbB1 LYS 266 HB2 -0.01 0.09 0.06 -0.04 1.87 1.97 1zmbB1 LYS 266 HB3 -0.00 -0.08 0.08 -0.04 1.79 1.74 1zmbB1 LYS 266 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.32 1zmbB1 LYS 266 HG3 -0.05 0.02 -0.05 -0.04 1.46 1.34 1zmbB1 LYS 266 HD2 -0.02 0.06 0.03 -0.04 1.69 1.72 1zmbB1 LYS 266 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 1zmbB1 LYS 266 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1zmbB1 LYS 266 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.94 1zmbB1 ILE 267 H 0.03 0.25 -0.22 -0.55 8.25 7.76 1zmbB1 ILE 267 HA 0.06 0.14 0.67 -0.75 4.18 4.30 1zmbB1 ILE 267 HB 0.10 -0.15 0.00 -0.04 1.89 1.80 1zmbB1 ILE 267 HG12 0.12 -0.01 -0.45 -0.04 1.49 1.10 1zmbB1 ILE 267 HG13 0.26 0.05 -0.34 -0.04 1.21 1.14 1zmbB1 ILE 267 HG23 0.05 0.01 -0.26 -0.04 0.93 0.69 1zmbB1 ILE 267 HD13 0.17 0.03 -0.18 -0.04 0.88 0.87 1zmbB1 SER 268 H 0.10 0.08 0.11 -0.55 8.46 8.21 1zmbB1 SER 268 HA 0.20 0.21 0.53 -0.75 4.49 4.67 1zmbB1 SER 268 HB2 0.08 0.14 0.13 -0.04 3.95 4.26 1zmbB1 SER 268 HB3 0.08 -0.09 0.12 -0.04 3.93 4.00 1zmbB1 TYR 269 H 0.32 0.18 0.20 -0.55 8.29 8.44 1zmbB1 TYR 269 HA -0.33 0.23 0.50 -0.75 4.56 4.20 1zmbB1 TYR 269 HB2 0.14 0.10 0.14 -0.04 3.06 3.40 1zmbB1 TYR 269 HB3 0.04 -0.06 0.15 -0.04 2.98 3.07 1zmbB1 TYR 269 HD2 -0.42 0.01 -0.06 -0.04 7.15 6.64 1zmbB1 TYR 269 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.78 1zmbB1 ASP 270 H 0.13 0.09 -0.01 -0.55 8.40 8.06 1zmbB1 ASP 270 HA -0.10 0.14 0.49 -0.75 4.63 4.41 1zmbB1 ASP 270 HB2 0.04 -0.03 0.07 -0.04 2.71 2.75 1zmbB1 ASP 270 HB3 0.00 0.07 0.02 -0.04 2.70 2.75 1zmbB1 GLU 271 H 0.04 -0.01 -0.39 -0.55 8.60 7.69 1zmbB1 GLU 271 HA -0.01 0.09 0.41 -0.75 4.29 4.03 1zmbB1 GLU 271 HB2 0.04 -0.08 0.09 -0.04 2.09 2.10 1zmbB1 GLU 271 HB3 0.08 0.10 0.04 -0.04 1.99 2.17 1zmbB1 GLU 271 HG2 0.04 0.10 -0.08 -0.04 2.34 2.36 1zmbB1 GLU 271 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 1zmbB1 PHE 272 H 0.03 0.25 -0.47 -0.55 8.34 7.60 1zmbB1 PHE 272 HA -0.12 0.09 0.37 -0.75 4.62 4.22 1zmbB1 PHE 272 HB2 -0.19 0.05 0.03 -0.04 3.15 3.00 1zmbB1 PHE 272 HB3 -0.63 0.08 0.20 -0.04 3.06 2.67 1zmbB1 PHE 272 HD2 -0.52 0.00 -0.05 -0.04 7.28 6.67 1zmbB1 PHE 272 HE2 -0.11 -0.02 -0.26 -0.04 7.38 6.95 1zmbB1 PHE 272 HZ -0.03 0.00 -0.03 -0.04 7.32 7.22 1zmbB1 THR 273 H -0.36 0.41 -0.14 -0.55 8.28 7.65 1zmbB1 THR 273 HA -0.59 0.05 0.44 -0.75 4.39 3.53 1zmbB1 THR 273 HB -0.26 0.02 0.21 -0.04 4.32 4.26 1zmbB1 THR 273 HG23 -0.19 -0.01 -0.12 -0.04 1.22 0.87 1zmbB1 SER 274 H -0.16 0.59 -0.05 -0.55 8.46 8.30 1zmbB1 SER 274 HA -0.10 0.00 0.38 -0.75 4.49 4.01 1zmbB1 SER 274 HB2 -0.06 -0.03 0.13 -0.04 3.95 3.94 1zmbB1 SER 274 HB3 -0.06 0.05 0.11 -0.04 3.93 3.99 1zmbB1 GLU 275 H -0.12 0.33 -0.45 -0.55 8.60 7.81 1zmbB1 GLU 275 HA -0.06 -0.00 0.42 -0.75 4.29 3.89 1zmbB1 GLU 275 HB2 -0.05 0.10 0.13 -0.04 2.09 2.23 1zmbB1 GLU 275 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.86 1zmbB1 GLU 275 HG2 -0.01 0.10 0.07 -0.04 2.34 2.46 1zmbB1 GLU 275 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 1zmbB1 LEU 276 H -0.30 0.36 -0.35 -0.55 8.37 7.53 1zmbB1 LEU 276 HA -0.18 0.04 0.37 -0.75 4.35 3.82 1zmbB1 LEU 276 HB2 -0.57 0.18 0.23 -0.04 1.64 1.43 1zmbB1 LEU 276 HB3 -0.29 -0.07 0.16 -0.04 1.64 1.40 1zmbB1 LEU 276 HG -0.21 -0.06 0.07 -0.04 1.64 1.40 1zmbB1 LEU 276 HD13 -0.38 0.03 -0.03 -0.04 0.93 0.51 1zmbB1 LEU 276 HD23 -0.55 -0.02 -0.00 -0.04 0.89 0.28 1zmbB1 LYS 278 HA -0.04 -0.12 0.31 -0.75 4.32 3.72 1zmbB1 LYS 278 HB2 -0.05 0.17 0.04 -0.04 1.87 1.99 1zmbB1 LYS 278 HB3 -0.03 -0.08 -0.01 -0.04 1.79 1.62 1zmbB1 LYS 278 HG2 -0.04 -0.12 0.07 -0.04 1.46 1.33 1zmbB1 LYS 278 HG3 -0.05 0.40 0.18 -0.04 1.46 1.94 1zmbB1 LYS 278 HD2 -0.03 -0.07 -0.07 -0.04 1.69 1.47 1zmbB1 LYS 278 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 1zmbB1 LYS 278 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1zmbB1 LYS 278 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1zmbB1 ILE 279 H -0.06 0.45 -1.14 -0.55 8.25 6.95 1zmbB1 ILE 279 HA -0.03 -0.00 0.46 -0.75 4.18 3.85 1zmbB1 ILE 279 HB -0.06 0.19 0.15 -0.04 1.89 2.13 1zmbB1 ILE 279 HG12 -0.02 -0.10 -0.02 -0.04 1.49 1.30 1zmbB1 ILE 279 HG13 -0.04 0.21 0.02 -0.04 1.21 1.36 1zmbB1 ILE 279 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.77 1zmbB1 ILE 279 HD13 -0.03 -0.04 -0.17 -0.04 0.88 0.60 1zmbB1 ASN 280 H -0.06 0.39 0.33 -0.55 8.53 8.64 1zmbB1 ASN 280 HA -0.03 0.08 0.53 -0.75 4.76 4.59 1zmbB1 ASN 280 HB2 -0.05 0.03 0.09 -0.04 2.88 2.90 1zmbB1 ASN 280 HB3 -0.05 -0.02 0.01 -0.04 2.79 2.69 1zmbB1 ASN 280 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.90 1zmbB1 ASN 280 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 1zmbB1 ASN 281 H -0.04 0.09 -0.19 -0.55 8.53 7.84 1zmbB1 ASN 281 HA -0.02 0.06 0.43 -0.75 4.76 4.47 1zmbB1 ASN 281 HB2 -0.03 0.06 0.01 -0.04 2.88 2.88 1zmbB1 ASN 281 HB3 -0.02 -0.07 0.02 -0.04 2.79 2.68 1zmbB1 ASN 281 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.89 1zmbB1 ASN 281 HD22 -0.03 0.00 0.00 -0.04 7.74 7.67 1zmbB1 ASP 282 H -0.03 0.33 -0.35 -0.55 8.40 7.81 1zmbB1 ASP 282 HA -0.02 -0.16 0.32 -0.75 4.63 4.02 1zmbB1 ASP 282 HB2 -0.02 0.24 0.16 -0.04 2.71 3.05 1zmbB1 ASP 282 HB3 -0.02 0.16 0.01 -0.04 2.70 2.81 1zmbB1 LEU 283 H -0.01 -0.03 0.12 -0.55 8.37 7.90 1zmbB1 LEU 283 HA -0.01 0.18 0.54 -0.75 4.35 4.30 1zmbB1 LEU 283 HB2 -0.01 -0.19 0.25 -0.04 1.64 1.65 1zmbB1 LEU 283 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 1zmbB1 LEU 283 HG -0.01 0.10 0.07 -0.04 1.64 1.76 1zmbB1 LEU 283 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1zmbB1 LEU 283 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 1zmbB1 GLU 284 H -0.01 0.01 0.04 -0.55 8.60 8.10 1zmbB1 GLU 284 HA -0.01 0.16 0.18 -0.75 4.29 3.86 1zmbB1 GLU 284 HB2 -0.01 0.22 -0.48 -0.04 2.09 1.78 1zmbB1 GLU 284 HB3 -0.01 -0.07 -0.04 -0.04 1.99 1.83 1zmbB1 GLU 284 HG2 -0.01 0.08 0.11 -0.04 2.34 2.48 1zmbB1 GLU 284 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29