============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 1 0.900 38.846 52.479 46.973 -99.200 -91.000 TYR 5 0.840 43.797 40.629 48.311 -99.200 -91.000 PHE 16 1.000 31.380 40.370 28.756 -99.200 -91.000 HIS 24 0.900 46.427 39.086 52.411 -99.200 -91.000 PHE 50 1.000 25.019 37.578 41.689 -99.200 -91.000 HIS 61 0.900 40.001 17.619 46.255 -99.200 -91.000 PHE 68 1.000 43.339 31.712 49.022 -99.200 -91.000 TYR 78 0.840 37.379 44.584 42.810 -99.200 -91.000 TYR 83 0.840 50.062 32.610 39.820 -99.200 -91.000 PHE 90 1.000 45.611 22.803 24.317 -99.200 -91.000 TYR 92 0.840 53.865 18.518 31.598 -99.200 -91.000 HIS 96 0.900 58.007 17.997 29.040 -99.200 -91.000 PHE 108 1.000 41.551 10.259 34.873 -99.200 -91.000 TYR 117 0.840 35.036 18.537 47.937 -99.200 -91.000 HIS 119 0.900 30.420 14.069 39.660 -99.200 -91.000 PHE 122 1.000 23.691 15.728 46.580 -99.200 -91.000 HIS 125 0.900 33.655 22.242 35.445 -99.200 -91.000 PHE 148 1.000 30.261 28.680 21.502 -99.200 -91.000 TYR 154 0.840 38.102 18.291 26.447 -99.200 -91.000 PHE 160 1.000 27.548 16.838 19.562 -99.200 -91.000 TYR 165 0.840 26.088 18.063 27.952 -99.200 -91.000 TRP 173 1.040 31.897 11.719 26.555 -99.200 -91.000 TRP6 173 1.020 31.467 9.743 25.357 -99.200 -91.000 TYR 180 0.840 42.472 8.595 23.314 -99.200 -91.000 PHE 189 1.000 35.142 9.851 21.205 -99.200 -91.000 TYR 206 0.840 38.271 4.732 23.007 -99.200 -91.000 PHE 210 1.000 53.435 2.269 19.678 -99.200 -91.000 TYR 211 0.840 51.203 5.561 23.146 -99.200 -91.000 PHE 223 1.000 36.708 7.724 33.590 -99.200 -91.000 TRP 242 1.040 46.014 3.014 34.148 -99.200 -91.000 TRP6 242 1.020 45.599 5.299 34.599 -99.200 -91.000 HIS 247 0.900 48.696 5.493 44.184 -99.200 -91.000 TYR 255 0.840 39.406 15.881 50.185 -99.200 -91.000 TYR 262 0.840 35.214 27.740 60.484 -99.200 -91.000 TYR 276 0.840 42.422 41.169 60.310 -99.200 -91.000 TYR 290 0.840 34.679 32.286 50.983 -99.200 -91.000 TYR 297 0.840 41.613 31.206 60.590 -99.200 -91.000 TYR 302 0.840 47.234 28.378 50.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmwA1 HIS 49 HA -0.05 -0.07 0.18 -0.75 4.63 3.94 1zmwA1 HIS 49 HB2 -0.02 0.02 0.08 -0.04 3.26 3.30 1zmwA1 HIS 49 HB3 -0.03 -0.09 -0.03 -0.04 3.20 3.01 1zmwA1 HIS 49 HD2 -0.01 0.00 -0.02 -0.04 6.97 6.90 1zmwA1 HIS 49 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 1zmwA1 ILE 50 H -0.12 0.18 -0.05 -0.55 8.25 7.72 1zmwA1 ILE 50 HA -0.03 0.19 0.82 -0.75 4.18 4.40 1zmwA1 ILE 50 HB 0.09 -0.04 0.16 -0.04 1.89 2.06 1zmwA1 ILE 50 HG12 -0.16 0.00 -0.00 -0.04 1.49 1.29 1zmwA1 ILE 50 HG13 -0.03 0.04 -0.05 -0.04 1.21 1.13 1zmwA1 ILE 50 HG23 -0.51 0.02 -0.13 -0.04 0.93 0.27 1zmwA1 ILE 50 HD13 0.07 0.01 -0.06 -0.04 0.88 0.86 1zmwA1 GLY 51 H 0.05 0.26 -0.47 -0.55 8.43 7.72 1zmwA1 GLY 51 HA2 0.03 0.12 0.33 -0.51 4.01 3.99 1zmwA1 GLY 51 HA3 0.03 0.04 0.24 -0.51 4.01 3.82 1zmwA1 ASN 52 H -0.01 0.02 -0.53 -0.55 8.53 7.48 1zmwA1 ASN 52 HA -0.17 0.18 0.45 -0.75 4.76 4.47 1zmwA1 ASN 52 HB2 -0.28 -0.04 0.08 -0.04 2.88 2.59 1zmwA1 ASN 52 HB3 -0.11 0.02 -0.03 -0.04 2.79 2.62 1zmwA1 ASN 52 HD21 0.07 0.02 -0.11 -0.04 7.03 6.97 1zmwA1 ASN 52 HD22 -0.16 -0.01 -0.08 -0.04 7.74 7.45 1zmwA1 TYR 53 H 0.09 0.33 -0.27 -0.55 8.29 7.88 1zmwA1 TYR 53 HA -0.01 0.15 0.91 -0.75 4.56 4.86 1zmwA1 TYR 53 HB2 0.02 0.03 -0.08 -0.04 3.06 2.99 1zmwA1 TYR 53 HB3 0.03 0.00 -0.22 -0.04 2.98 2.75 1zmwA1 TYR 53 HD2 0.07 -0.00 -0.27 -0.04 7.15 6.91 1zmwA1 TYR 53 HE2 0.09 0.02 -0.19 -0.04 6.85 6.73 1zmwA1 ARG 54 H 0.09 0.73 0.24 -0.55 8.46 8.96 1zmwA1 ARG 54 HA 0.04 0.15 0.88 -0.75 4.34 4.66 1zmwA1 ARG 54 HB2 0.00 0.03 0.02 -0.04 1.90 1.91 1zmwA1 ARG 54 HB3 0.02 0.01 0.16 -0.04 1.80 1.95 1zmwA1 ARG 54 HG2 0.00 -0.02 -0.08 -0.04 1.67 1.53 1zmwA1 ARG 54 HG3 0.01 -0.01 -0.53 -0.04 1.67 1.11 1zmwA1 ARG 54 HD2 0.00 -0.00 -0.08 -0.04 3.22 3.10 1zmwA1 ARG 54 HD3 0.01 0.02 -0.04 -0.04 3.22 3.18 1zmwA1 LEU 55 H 0.03 0.16 0.09 -0.55 8.37 8.10 1zmwA1 LEU 55 HA 0.02 0.06 0.36 -0.75 4.35 4.03 1zmwA1 LEU 55 HB2 0.02 -0.03 0.13 -0.04 1.64 1.71 1zmwA1 LEU 55 HB3 0.01 0.09 -0.03 -0.04 1.64 1.66 1zmwA1 LEU 55 HG 0.05 0.01 -0.06 -0.04 1.64 1.59 1zmwA1 LEU 55 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.88 1zmwA1 LEU 55 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 1zmwA1 LEU 56 H -0.02 0.67 0.28 -0.55 8.37 8.76 1zmwA1 LEU 56 HA -0.01 0.13 0.75 -0.75 4.35 4.47 1zmwA1 LEU 56 HB2 -0.05 -0.14 0.11 -0.04 1.64 1.53 1zmwA1 LEU 56 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.66 1zmwA1 LEU 56 HG -0.02 0.03 -0.12 -0.04 1.64 1.49 1zmwA1 LEU 56 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.72 1zmwA1 LEU 56 HD23 -0.00 0.01 -0.24 -0.04 0.89 0.61 1zmwA1 LYS 57 H -0.04 0.05 0.12 -0.55 8.42 7.99 1zmwA1 LYS 57 HA -0.02 0.11 0.40 -0.75 4.32 4.06 1zmwA1 LYS 57 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 1zmwA1 LYS 57 HB3 -0.04 -0.05 -0.03 -0.04 1.79 1.63 1zmwA1 LYS 57 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1zmwA1 LYS 57 HG3 -0.01 0.33 0.03 -0.04 1.46 1.77 1zmwA1 LYS 57 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1zmwA1 LYS 57 HD3 -0.00 0.01 0.06 -0.04 1.68 1.70 1zmwA1 LYS 57 HE2 -0.01 -1.10 0.33 -0.04 2.99 2.17 1zmwA1 LYS 57 HE3 -0.01 0.14 0.09 -0.04 2.99 3.17 1zmwA1 THR 58 H -0.01 0.14 0.19 -0.55 8.28 8.05 1zmwA1 THR 58 HA -0.02 0.17 0.96 -0.75 4.39 4.75 1zmwA1 THR 58 HB -0.01 -0.01 0.17 -0.04 4.32 4.43 1zmwA1 THR 58 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 1zmwA1 ILE 59 H -0.01 0.70 0.28 -0.55 8.25 8.67 1zmwA1 ILE 59 HA 0.01 0.15 0.74 -0.75 4.18 4.33 1zmwA1 ILE 59 HB 0.01 0.06 -0.12 -0.04 1.89 1.80 1zmwA1 ILE 59 HG12 0.02 0.03 -0.06 -0.04 1.49 1.43 1zmwA1 ILE 59 HG13 -0.06 -0.10 -0.21 -0.04 1.21 0.81 1zmwA1 ILE 59 HG23 0.08 -0.01 0.03 -0.04 0.93 1.00 1zmwA1 ILE 59 HD13 -0.07 0.00 -0.16 -0.04 0.88 0.61 1zmwA1 GLY 60 H -0.00 0.13 -0.07 -0.55 8.43 7.95 1zmwA1 GLY 60 HA2 -0.00 0.03 0.40 -0.51 4.01 3.92 1zmwA1 GLY 60 HA3 0.00 0.10 0.44 -0.51 4.01 4.04 1zmwA1 LYS 61 H -0.01 0.20 0.17 -0.55 8.42 8.22 1zmwA1 LYS 61 HA -0.01 0.13 1.06 -0.75 4.32 4.74 1zmwA1 LYS 61 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 1zmwA1 LYS 61 HB3 -0.02 -0.05 0.12 -0.04 1.79 1.81 1zmwA1 LYS 61 HG2 -0.03 0.36 0.06 -0.04 1.46 1.80 1zmwA1 LYS 61 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.38 1zmwA1 LYS 61 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.55 1zmwA1 LYS 61 HD3 -0.03 -0.06 -0.13 -0.04 1.68 1.41 1zmwA1 LYS 61 HE2 -0.05 -0.06 -0.11 -0.04 2.99 2.74 1zmwA1 LYS 61 HE3 -0.07 0.10 -0.33 -0.04 2.99 2.65 1zmwA1 GLY 62 H -0.02 0.57 0.36 -0.55 8.43 8.80 1zmwA1 GLY 62 HA2 -0.04 0.18 0.81 -0.51 4.01 4.45 1zmwA1 GLY 62 HA3 -0.01 -0.05 0.37 -0.51 4.01 3.82 1zmwA1 ASN 63 H -0.17 0.12 0.15 -0.55 8.53 8.08 1zmwA1 ASN 63 HA -0.22 0.14 0.56 -0.75 4.76 4.49 1zmwA1 ASN 63 HB2 -0.70 -0.07 0.20 -0.04 2.88 2.27 1zmwA1 ASN 63 HB3 -1.06 0.05 0.05 -0.04 2.79 1.78 1zmwA1 ASN 63 HD21 -0.14 0.08 0.03 -0.04 7.03 6.95 1zmwA1 ASN 63 HD22 -0.17 -0.10 0.02 -0.04 7.74 7.45 1zmwA1 PHE 64 H -0.02 0.03 0.02 -0.55 8.34 7.82 1zmwA1 PHE 64 HA -0.02 0.30 0.95 -0.75 4.62 5.09 1zmwA1 PHE 64 HB2 -0.02 0.04 0.21 -0.04 3.15 3.34 1zmwA1 PHE 64 HB3 -0.02 0.05 0.08 -0.04 3.06 3.13 1zmwA1 PHE 64 HD2 -0.02 0.00 0.01 -0.04 7.28 7.23 1zmwA1 PHE 64 HE2 -0.02 -0.01 0.04 -0.04 7.38 7.35 1zmwA1 PHE 64 HZ -0.02 -0.04 0.04 -0.04 7.32 7.26 1zmwA1 ALA 65 H 0.08 0.12 -0.20 -0.55 8.40 7.85 1zmwA1 ALA 65 HA 0.02 0.26 0.78 -0.75 4.34 4.65 1zmwA1 ALA 65 HB3 0.05 0.00 -0.08 -0.04 1.41 1.34 1zmwA1 LYS 66 H -0.02 0.58 0.33 -0.55 8.42 8.76 1zmwA1 LYS 66 HA -0.01 0.19 0.87 -0.75 4.32 4.62 1zmwA1 LYS 66 HB2 -0.01 0.02 0.00 -0.04 1.87 1.84 1zmwA1 LYS 66 HB3 -0.01 -0.00 0.21 -0.04 1.79 1.94 1zmwA1 LYS 66 HG2 -0.01 -0.01 -0.14 -0.04 1.46 1.26 1zmwA1 LYS 66 HG3 -0.02 0.02 0.09 -0.04 1.46 1.50 1zmwA1 LYS 66 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1zmwA1 LYS 66 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 1zmwA1 LYS 66 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1zmwA1 LYS 66 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 1zmwA1 VAL 67 H -0.01 0.81 0.32 -0.55 8.24 8.81 1zmwA1 VAL 67 HA -0.01 0.29 1.07 -0.75 4.13 4.72 1zmwA1 VAL 67 HB 0.01 -0.04 0.00 -0.04 2.12 2.05 1zmwA1 VAL 67 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.69 1zmwA1 VAL 67 HG23 0.00 -0.00 -0.20 -0.04 0.95 0.71 1zmwA1 LYS 68 H -0.01 0.58 0.26 -0.55 8.42 8.69 1zmwA1 LYS 68 HA -0.03 0.08 1.24 -0.75 4.32 4.86 1zmwA1 LYS 68 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.78 1zmwA1 LYS 68 HB3 -0.02 0.22 0.00 -0.04 1.79 1.95 1zmwA1 LYS 68 HG2 -0.01 -0.05 -0.11 -0.04 1.46 1.26 1zmwA1 LYS 68 HG3 -0.00 -0.03 -0.15 -0.04 1.46 1.24 1zmwA1 LYS 68 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.52 1zmwA1 LYS 68 HD3 0.01 0.00 -0.10 -0.04 1.68 1.55 1zmwA1 LYS 68 HE2 0.00 0.07 -0.13 -0.04 2.99 2.89 1zmwA1 LYS 68 HE3 -0.01 0.05 -0.32 -0.04 2.99 2.67 1zmwA1 LEU 69 H -0.08 0.48 0.20 -0.55 8.37 8.42 1zmwA1 LEU 69 HA -0.20 0.22 0.91 -0.75 4.35 4.53 1zmwA1 LEU 69 HB2 -0.28 -0.01 0.09 -0.04 1.64 1.39 1zmwA1 LEU 69 HB3 -0.14 -0.15 0.15 -0.04 1.64 1.46 1zmwA1 LEU 69 HG -0.20 0.05 -0.07 -0.04 1.64 1.38 1zmwA1 LEU 69 HD13 -0.87 0.07 0.04 -0.04 0.93 0.13 1zmwA1 LEU 69 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.63 1zmwA1 ALA 70 H -0.10 0.60 0.35 -0.55 8.40 8.70 1zmwA1 ALA 70 HA -0.00 0.14 0.86 -0.75 4.34 4.59 1zmwA1 ALA 70 HB3 0.02 -0.01 -0.35 -0.04 1.41 1.03 1zmwA1 ARG 71 H 0.06 0.63 0.25 -0.55 8.46 8.85 1zmwA1 ARG 71 HA 0.07 0.28 0.85 -0.75 4.34 4.79 1zmwA1 ARG 71 HB2 0.02 -0.01 -0.02 -0.04 1.90 1.84 1zmwA1 ARG 71 HB3 0.02 -0.07 0.07 -0.04 1.80 1.79 1zmwA1 ARG 71 HG2 0.02 -0.04 -0.50 -0.04 1.67 1.11 1zmwA1 ARG 71 HG3 0.03 0.32 -0.20 -0.04 1.67 1.78 1zmwA1 ARG 71 HD2 0.00 0.04 -0.01 -0.04 3.22 3.22 1zmwA1 ARG 71 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.10 1zmwA1 HIS 72 H 0.20 0.89 0.06 -0.55 8.41 9.02 1zmwA1 HIS 72 HA -0.07 0.09 0.70 -0.75 4.63 4.59 1zmwA1 HIS 72 HB2 0.18 0.05 -0.03 -0.04 3.26 3.42 1zmwA1 HIS 72 HB3 -0.01 -0.03 0.09 -0.04 3.20 3.21 1zmwA1 HIS 72 HD2 -1.05 0.01 -0.14 -0.04 6.97 5.74 1zmwA1 HIS 72 HE1 -0.03 0.04 -0.09 -0.04 7.75 7.63 1zmwA1 ILE 73 H -0.39 0.60 0.30 -0.55 8.25 8.21 1zmwA1 ILE 73 HA -0.13 0.04 0.11 -0.75 4.18 3.45 1zmwA1 ILE 73 HB -0.24 0.06 0.12 -0.04 1.89 1.79 1zmwA1 ILE 73 HG12 -0.07 -0.03 -0.07 -0.04 1.49 1.29 1zmwA1 ILE 73 HG13 -0.09 -0.01 -0.08 -0.04 1.21 0.98 1zmwA1 ILE 73 HG23 -0.11 0.00 -0.09 -0.04 0.93 0.70 1zmwA1 ILE 73 HD13 -0.06 0.03 -0.18 -0.04 0.88 0.63 1zmwA1 LEU 74 H -0.66 0.10 -0.09 -0.55 8.37 7.17 1zmwA1 LEU 74 HA -0.11 0.10 0.09 -0.75 4.35 3.68 1zmwA1 LEU 74 HB2 -0.09 -0.05 0.05 -0.04 1.64 1.51 1zmwA1 LEU 74 HB3 0.02 0.05 0.02 -0.04 1.64 1.69 1zmwA1 LEU 74 HG -0.16 -0.05 0.01 -0.04 1.64 1.40 1zmwA1 LEU 74 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 1zmwA1 LEU 74 HD23 -0.07 0.02 0.03 -0.04 0.89 0.83 1zmwA1 THR 75 H 0.03 0.15 -0.37 -0.55 8.28 7.53 1zmwA1 THR 75 HA 0.04 0.28 0.94 -0.75 4.39 4.89 1zmwA1 THR 75 HB 0.05 0.07 0.05 -0.04 4.32 4.45 1zmwA1 THR 75 HG23 0.18 -0.00 -0.17 -0.04 1.22 1.19 1zmwA1 GLY 76 H 0.00 0.54 -0.03 -0.55 8.43 8.40 1zmwA1 GLY 76 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 1zmwA1 GLY 76 HA3 0.01 0.09 0.45 -0.51 4.01 4.05 1zmwA1 LYS 77 H 0.06 -0.02 -0.78 -0.55 8.42 7.13 1zmwA1 LYS 77 HA 0.01 0.06 0.34 -0.75 4.32 3.97 1zmwA1 LYS 77 HB2 -0.05 -0.06 0.00 -0.04 1.87 1.73 1zmwA1 LYS 77 HB3 -0.14 0.04 -0.05 -0.04 1.79 1.60 1zmwA1 LYS 77 HG2 -0.00 0.08 0.01 -0.04 1.46 1.50 1zmwA1 LYS 77 HG3 -0.07 0.12 0.05 -0.04 1.46 1.51 1zmwA1 LYS 77 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1zmwA1 LYS 77 HD3 0.02 0.00 0.06 -0.04 1.68 1.72 1zmwA1 LYS 77 HE2 -0.07 0.03 0.16 -0.04 2.99 3.07 1zmwA1 LYS 77 HE3 -0.00 -0.06 0.13 -0.04 2.99 3.01 1zmwA1 GLU 78 H 0.01 0.10 0.23 -0.55 8.60 8.40 1zmwA1 GLU 78 HA 0.03 0.26 0.99 -0.75 4.29 4.82 1zmwA1 GLU 78 HB2 0.06 -0.06 0.20 -0.04 2.09 2.25 1zmwA1 GLU 78 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.96 1zmwA1 GLU 78 HG2 -0.02 0.08 0.02 -0.04 2.34 2.38 1zmwA1 GLU 78 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1zmwA1 VAL 79 H 0.01 0.61 0.39 -0.55 8.24 8.70 1zmwA1 VAL 79 HA 0.13 0.15 0.90 -0.75 4.13 4.55 1zmwA1 VAL 79 HB 0.11 0.14 0.01 -0.04 2.12 2.35 1zmwA1 VAL 79 HG13 0.06 0.00 -0.38 -0.04 0.97 0.62 1zmwA1 VAL 79 HG23 -0.01 -0.01 -0.32 -0.04 0.95 0.56 1zmwA1 ALA 80 H 0.10 0.80 0.22 -0.55 8.40 8.96 1zmwA1 ALA 80 HA -0.05 0.21 0.92 -0.75 4.34 4.66 1zmwA1 ALA 80 HB3 0.10 -0.02 -0.08 -0.04 1.41 1.38 1zmwA1 VAL 81 H -0.03 0.50 0.17 -0.55 8.24 8.32 1zmwA1 VAL 81 HA -0.06 0.25 1.03 -0.75 4.13 4.60 1zmwA1 VAL 81 HB -0.04 -0.02 0.04 -0.04 2.12 2.05 1zmwA1 VAL 81 HG13 0.01 -0.01 -0.32 -0.04 0.97 0.61 1zmwA1 VAL 81 HG23 -0.24 -0.01 -0.38 -0.04 0.95 0.28 1zmwA1 LYS 82 H -0.01 0.72 0.30 -0.55 8.42 8.87 1zmwA1 LYS 82 HA -0.01 0.17 0.75 -0.75 4.32 4.47 1zmwA1 LYS 82 HB2 -0.01 0.02 0.07 -0.04 1.87 1.90 1zmwA1 LYS 82 HB3 -0.02 -0.07 0.17 -0.04 1.79 1.82 1zmwA1 LYS 82 HG2 -0.02 -0.02 -0.19 -0.04 1.46 1.18 1zmwA1 LYS 82 HG3 -0.01 0.00 -0.13 -0.04 1.46 1.28 1zmwA1 LYS 82 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.59 1zmwA1 LYS 82 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.50 1zmwA1 LYS 82 HE2 -0.00 0.02 -0.12 -0.04 2.99 2.84 1zmwA1 LYS 82 HE3 -0.00 0.01 -0.10 -0.04 2.99 2.86 1zmwA1 ILE 83 H -0.04 0.77 0.42 -0.55 8.25 8.85 1zmwA1 ILE 83 HA -0.25 0.21 1.01 -0.75 4.18 4.39 1zmwA1 ILE 83 HB -0.08 -0.10 0.23 -0.04 1.89 1.90 1zmwA1 ILE 83 HG12 0.05 0.01 -0.31 -0.04 1.49 1.20 1zmwA1 ILE 83 HG13 -0.00 0.10 -0.01 -0.04 1.21 1.26 1zmwA1 ILE 83 HG23 -0.35 -0.01 -0.18 -0.04 0.93 0.35 1zmwA1 ILE 83 HD13 0.10 -0.01 -0.08 -0.04 0.88 0.84 1zmwA1 ILE 84 H -0.22 0.80 0.36 -0.55 8.25 8.64 1zmwA1 ILE 84 HA -0.05 0.15 0.98 -0.75 4.18 4.51 1zmwA1 ILE 84 HB -0.08 -0.00 0.13 -0.04 1.89 1.90 1zmwA1 ILE 84 HG12 -0.02 -0.01 -0.14 -0.04 1.49 1.28 1zmwA1 ILE 84 HG13 -0.05 -0.10 -0.46 -0.04 1.21 0.55 1zmwA1 ILE 84 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.61 1zmwA1 ILE 84 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 1zmwA1 ASP 85 H -0.00 0.69 0.36 -0.55 8.40 8.89 1zmwA1 ASP 85 HA -0.05 0.14 0.98 -0.75 4.63 4.95 1zmwA1 ASP 85 HB2 -0.00 0.02 0.08 -0.04 2.71 2.77 1zmwA1 ASP 85 HB3 0.05 0.08 0.29 -0.04 2.70 3.08 1zmwA1 LYS 86 H -0.04 0.61 0.36 -0.55 8.42 8.80 1zmwA1 LYS 86 HA -0.07 0.03 0.38 -0.75 4.32 3.91 1zmwA1 LYS 86 HB2 0.00 0.18 0.01 -0.04 1.87 2.02 1zmwA1 LYS 86 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1zmwA1 LYS 86 HG2 0.02 -0.06 -0.07 -0.04 1.46 1.31 1zmwA1 LYS 86 HG3 -0.02 -0.04 -0.08 -0.04 1.46 1.28 1zmwA1 LYS 86 HD2 0.14 -0.03 -0.06 -0.04 1.69 1.71 1zmwA1 LYS 86 HD3 0.07 -0.05 -0.11 -0.04 1.68 1.55 1zmwA1 LYS 86 HE2 0.03 -0.04 -0.38 -0.04 2.99 2.57 1zmwA1 LYS 86 HE3 0.03 0.02 -0.38 -0.04 2.99 2.62 1zmwA1 THR 87 H -0.02 0.16 -0.08 -0.55 8.28 7.79 1zmwA1 THR 87 HA -0.02 0.11 0.44 -0.75 4.39 4.17 1zmwA1 THR 87 HB 0.00 0.01 0.09 -0.04 4.32 4.38 1zmwA1 THR 87 HG23 0.00 0.03 0.09 -0.04 1.22 1.29 1zmwA1 GLN 88 H -0.04 0.21 -0.44 -0.55 8.47 7.66 1zmwA1 GLN 88 HA 0.03 0.12 0.68 -0.75 4.36 4.43 1zmwA1 GLN 88 HB2 0.05 0.21 0.09 -0.04 2.15 2.46 1zmwA1 GLN 88 HB3 0.37 -0.07 0.15 -0.04 2.02 2.42 1zmwA1 GLN 88 HG2 0.10 -0.03 0.02 -0.04 2.40 2.45 1zmwA1 GLN 88 HG3 0.24 0.01 0.04 -0.04 2.39 2.64 1zmwA1 GLN 88 HE21 0.08 -0.00 0.01 -0.04 6.97 7.02 1zmwA1 GLN 88 HE22 0.20 -0.03 0.05 -0.04 7.69 7.87 1zmwA1 LEU 89 H -0.15 0.45 -0.35 -0.55 8.37 7.78 1zmwA1 LEU 89 HA -0.48 0.17 1.15 -0.75 4.35 4.43 1zmwA1 LEU 89 HB2 -0.17 0.11 0.05 -0.04 1.64 1.59 1zmwA1 LEU 89 HB3 -0.25 -0.13 0.03 -0.04 1.64 1.25 1zmwA1 LEU 89 HG -0.43 0.06 -0.24 -0.04 1.64 0.98 1zmwA1 LEU 89 HD13 -0.13 -0.01 -0.12 -0.04 0.93 0.62 1zmwA1 LEU 89 HD23 -0.69 -0.02 -0.06 -0.04 0.89 0.08 1zmwA1 ASN 90 H -0.17 0.04 0.15 -0.55 8.53 8.01 1zmwA1 ASN 90 HA -0.07 0.27 0.73 -0.75 4.76 4.95 1zmwA1 ASN 90 HB2 -0.04 -0.11 0.17 -0.04 2.88 2.86 1zmwA1 ASN 90 HB3 -0.03 0.14 0.10 -0.04 2.79 2.95 1zmwA1 ASN 90 HD21 -0.00 0.03 0.05 -0.04 7.03 7.07 1zmwA1 ASN 90 HD22 0.00 0.11 0.05 -0.04 7.74 7.87 1zmwA1 SER 91 H -0.05 0.20 0.16 -0.55 8.46 8.22 1zmwA1 SER 91 HA -0.09 0.14 0.24 -0.75 4.49 4.02 1zmwA1 SER 91 HB2 -0.05 -0.04 0.14 -0.04 3.95 3.97 1zmwA1 SER 91 HB3 -0.06 0.06 0.02 -0.04 3.93 3.90 1zmwA1 SER 92 H -0.05 0.09 -0.09 -0.55 8.46 7.87 1zmwA1 SER 92 HA -0.05 0.12 0.41 -0.75 4.49 4.23 1zmwA1 SER 92 HB2 -0.02 0.07 0.01 -0.04 3.95 3.97 1zmwA1 SER 92 HB3 -0.02 0.06 0.08 -0.04 3.93 4.01 1zmwA1 SER 93 H -0.07 0.05 -0.24 -0.55 8.46 7.66 1zmwA1 SER 93 HA -0.05 0.09 0.53 -0.75 4.49 4.30 1zmwA1 SER 93 HB2 -0.17 0.07 0.09 -0.04 3.95 3.90 1zmwA1 SER 93 HB3 -0.15 0.04 0.05 -0.04 3.93 3.84 1zmwA1 LEU 94 H -0.10 0.51 -0.19 -0.55 8.37 8.05 1zmwA1 LEU 94 HA -0.03 0.03 0.56 -0.75 4.35 4.16 1zmwA1 LEU 94 HB2 -0.16 0.10 0.11 -0.04 1.64 1.64 1zmwA1 LEU 94 HB3 -0.32 -0.01 0.00 -0.04 1.64 1.27 1zmwA1 LEU 94 HG -0.11 -0.08 -0.09 -0.04 1.64 1.32 1zmwA1 LEU 94 HD13 -0.11 0.02 -0.14 -0.04 0.93 0.66 1zmwA1 LEU 94 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1zmwA1 GLN 95 H -0.11 0.57 0.03 -0.55 8.47 8.41 1zmwA1 GLN 95 HA -0.09 0.02 0.46 -0.75 4.36 3.99 1zmwA1 GLN 95 HB2 -0.04 0.09 0.14 -0.04 2.15 2.30 1zmwA1 GLN 95 HB3 -0.03 -0.00 0.01 -0.04 2.02 1.96 1zmwA1 GLN 95 HG2 -0.10 0.12 0.10 -0.04 2.40 2.48 1zmwA1 GLN 95 HG3 -0.05 -0.08 0.01 -0.04 2.39 2.22 1zmwA1 GLN 95 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.87 1zmwA1 GLN 95 HE22 -0.07 -0.04 -0.03 -0.04 7.69 7.51 1zmwA1 LYS 96 H -0.02 0.58 -0.14 -0.55 8.42 8.28 1zmwA1 LYS 96 HA 0.00 0.02 0.34 -0.75 4.32 3.93 1zmwA1 LYS 96 HB2 -0.02 0.09 0.21 -0.04 1.87 2.12 1zmwA1 LYS 96 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.70 1zmwA1 LYS 96 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.44 1zmwA1 LYS 96 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 1zmwA1 LYS 96 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1zmwA1 LYS 96 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1zmwA1 LYS 96 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1zmwA1 LYS 96 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.93 1zmwA1 LEU 97 H 0.03 0.67 -0.12 -0.55 8.37 8.40 1zmwA1 LEU 97 HA 0.02 -0.01 0.46 -0.75 4.35 4.07 1zmwA1 LEU 97 HB2 0.03 0.04 0.11 -0.04 1.64 1.79 1zmwA1 LEU 97 HB3 0.22 0.08 0.21 -0.04 1.64 2.11 1zmwA1 LEU 97 HG 0.04 0.00 -0.23 -0.04 1.64 1.41 1zmwA1 LEU 97 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1zmwA1 LEU 97 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 1zmwA1 PHE 98 H 0.40 0.73 0.05 -0.55 8.34 8.97 1zmwA1 PHE 98 HA -0.03 -0.01 0.39 -0.75 4.62 4.21 1zmwA1 PHE 98 HB2 -0.03 0.12 0.13 -0.04 3.15 3.33 1zmwA1 PHE 98 HB3 -0.02 -0.02 0.01 -0.04 3.06 2.98 1zmwA1 PHE 98 HD2 -0.03 -0.01 0.02 -0.04 7.28 7.22 1zmwA1 PHE 98 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 1zmwA1 PHE 98 HZ -0.02 0.00 -0.03 -0.04 7.32 7.23 1zmwA1 ARG 99 H 0.09 0.47 -0.45 -0.55 8.46 8.02 1zmwA1 ARG 99 HA 0.04 0.03 0.51 -0.75 4.34 4.16 1zmwA1 ARG 99 HB2 0.02 -0.05 0.05 -0.04 1.90 1.89 1zmwA1 ARG 99 HB3 0.02 0.12 0.16 -0.04 1.80 2.05 1zmwA1 ARG 99 HG2 -0.01 0.02 -0.12 -0.04 1.67 1.52 1zmwA1 ARG 99 HG3 -0.01 -0.06 -0.13 -0.04 1.67 1.43 1zmwA1 ARG 99 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 1zmwA1 ARG 99 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1zmwA1 GLU 100 H 0.01 0.65 0.03 -0.55 8.60 8.74 1zmwA1 GLU 100 HA -0.04 -0.00 0.38 -0.75 4.29 3.87 1zmwA1 GLU 100 HB2 -0.02 0.06 0.21 -0.04 2.09 2.30 1zmwA1 GLU 100 HB3 -0.04 -0.06 0.06 -0.04 1.99 1.91 1zmwA1 GLU 100 HG2 -0.06 -0.03 0.02 -0.04 2.34 2.23 1zmwA1 GLU 100 HG3 -0.04 0.02 0.05 -0.04 2.34 2.34 1zmwA1 VAL 101 H -0.05 0.52 -0.23 -0.55 8.24 7.92 1zmwA1 VAL 101 HA -0.12 -0.02 0.22 -0.75 4.13 3.46 1zmwA1 VAL 101 HB -0.17 0.11 0.08 -0.04 2.12 2.10 1zmwA1 VAL 101 HG13 -0.20 -0.01 -0.11 -0.04 0.97 0.62 1zmwA1 VAL 101 HG23 -0.15 0.03 -0.05 -0.04 0.95 0.74 1zmwA1 ARG 102 H -0.04 0.40 -0.20 -0.55 8.46 8.06 1zmwA1 ARG 102 HA -0.05 0.02 0.36 -0.75 4.34 3.91 1zmwA1 ARG 102 HB2 0.00 0.14 0.23 -0.04 1.90 2.23 1zmwA1 ARG 102 HB3 -0.00 0.05 0.09 -0.04 1.80 1.89 1zmwA1 ARG 102 HG2 0.01 0.00 -0.04 -0.04 1.67 1.60 1zmwA1 ARG 102 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 1zmwA1 ARG 102 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 1zmwA1 ARG 102 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 1zmwA1 ILE 103 H -0.03 0.60 -0.14 -0.55 8.25 8.13 1zmwA1 ILE 103 HA -0.01 0.03 0.39 -0.75 4.18 3.84 1zmwA1 ILE 103 HB -0.04 0.12 0.18 -0.04 1.89 2.11 1zmwA1 ILE 103 HG12 -0.02 -0.05 -0.01 -0.04 1.49 1.38 1zmwA1 ILE 103 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.16 1zmwA1 ILE 103 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.61 1zmwA1 ILE 103 HD13 -0.03 0.01 -0.08 -0.04 0.88 0.73 1zmwA1 MET 104 H -0.06 0.64 -0.07 -0.55 8.47 8.43 1zmwA1 MET 104 HA -0.03 -0.01 0.28 -0.75 4.52 4.01 1zmwA1 MET 104 HB2 -0.06 -0.02 0.08 -0.04 2.15 2.11 1zmwA1 MET 104 HB3 -0.11 0.04 0.08 -0.04 2.03 2.00 1zmwA1 MET 104 HG2 -0.09 -0.08 -0.06 -0.04 2.63 2.36 1zmwA1 MET 104 HG3 -0.09 -0.00 0.01 -0.04 2.56 2.43 1zmwA1 MET 104 HE3 -0.04 -0.05 -0.06 -0.04 2.10 1.91 1zmwA1 LYS 105 H -0.10 0.44 -0.40 -0.55 8.42 7.80 1zmwA1 LYS 105 HA -0.27 -0.02 0.31 -0.75 4.32 3.59 1zmwA1 LYS 105 HB2 -0.07 0.19 0.11 -0.04 1.87 2.06 1zmwA1 LYS 105 HB3 0.06 -0.03 -0.02 -0.04 1.79 1.76 1zmwA1 LYS 105 HG2 -1.09 -0.07 -0.02 -0.04 1.46 0.23 1zmwA1 LYS 105 HG3 -0.39 0.05 0.01 -0.04 1.46 1.08 1zmwA1 LYS 105 HD2 -0.12 -0.03 -0.10 -0.04 1.69 1.40 1zmwA1 LYS 105 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.66 1zmwA1 LYS 105 HE2 -0.08 0.03 -0.10 -0.04 2.99 2.81 1zmwA1 LYS 105 HE3 -0.30 -0.07 -0.08 -0.04 2.99 2.50 1zmwA1 VAL 106 H 0.03 0.38 -0.37 -0.55 8.24 7.73 1zmwA1 VAL 106 HA 0.12 0.10 0.52 -0.75 4.13 4.12 1zmwA1 VAL 106 HB 0.03 0.18 0.15 -0.04 2.12 2.44 1zmwA1 VAL 106 HG13 0.03 -0.03 -0.11 -0.04 0.97 0.81 1zmwA1 VAL 106 HG23 0.06 -0.03 -0.02 -0.04 0.95 0.92 1zmwA1 LEU 107 H 0.07 0.21 -0.09 -0.55 8.37 8.01 1zmwA1 LEU 107 HA 0.26 0.06 0.67 -0.75 4.35 4.57 1zmwA1 LEU 107 HB2 0.09 0.06 0.10 -0.04 1.64 1.85 1zmwA1 LEU 107 HB3 0.24 -0.10 -0.02 -0.04 1.64 1.72 1zmwA1 LEU 107 HG 0.03 0.26 -0.00 -0.04 1.64 1.89 1zmwA1 LEU 107 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.78 1zmwA1 LEU 107 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1zmwA1 ASN 108 H 0.47 0.16 0.06 -0.55 8.53 8.68 1zmwA1 ASN 108 HA 0.12 0.10 0.56 -0.75 4.76 4.80 1zmwA1 ASN 108 HB2 0.17 0.13 -0.09 -0.04 2.88 3.05 1zmwA1 ASN 108 HB3 0.20 0.02 0.10 -0.04 2.79 3.06 1zmwA1 ASN 108 HD21 0.08 -0.04 -0.00 -0.04 7.03 7.03 1zmwA1 ASN 108 HD22 0.12 0.04 0.04 -0.04 7.74 7.90 1zmwA1 HIS 109 H 0.05 0.36 0.05 -0.55 8.41 8.32 1zmwA1 HIS 109 HA -0.46 0.23 0.83 -0.75 4.63 4.48 1zmwA1 HIS 109 HB2 -0.84 0.05 -0.22 -0.04 3.26 2.22 1zmwA1 HIS 109 HB3 -0.23 -0.05 -0.01 -0.04 3.20 2.87 1zmwA1 HIS 109 HD2 -1.36 0.04 -0.05 -0.04 6.97 5.55 1zmwA1 HIS 109 HE1 -0.28 0.06 -0.06 -0.04 7.75 7.43 1zmwA1 PRO 110 HA -0.06 0.11 0.27 -0.51 4.44 4.25 1zmwA1 PRO 110 HB2 -0.11 0.01 0.10 -0.04 2.28 2.24 1zmwA1 PRO 110 HB3 -0.11 0.04 0.11 -0.04 2.02 2.01 1zmwA1 PRO 110 HG2 -0.41 0.03 0.01 -0.04 2.03 1.62 1zmwA1 PRO 110 HG3 -0.23 0.06 0.07 -0.04 2.03 1.89 1zmwA1 PRO 110 HD2 -1.88 0.08 0.17 -0.04 3.68 2.01 1zmwA1 PRO 110 HD3 -0.43 0.19 0.19 -0.04 3.65 3.56 1zmwA1 ASN 111 H 0.44 0.01 -0.60 -0.55 8.53 7.84 1zmwA1 ASN 111 HA 0.02 0.40 0.99 -0.75 4.76 5.42 1zmwA1 ASN 111 HB2 0.10 -0.02 0.02 -0.04 2.88 2.94 1zmwA1 ASN 111 HB3 -0.01 -0.07 0.06 -0.04 2.79 2.74 1zmwA1 ASN 111 HD21 -0.02 -0.11 -0.00 -0.04 7.03 6.86 1zmwA1 ASN 111 HD22 -0.01 0.61 0.16 -0.04 7.74 8.46 1zmwA1 ILE 112 H 0.06 0.68 -0.02 -0.55 8.25 8.41 1zmwA1 ILE 112 HA -0.01 -0.03 0.87 -0.75 4.18 4.25 1zmwA1 ILE 112 HB 0.05 -0.02 0.04 -0.04 1.89 1.91 1zmwA1 ILE 112 HG12 -0.03 0.00 -0.04 -0.04 1.49 1.39 1zmwA1 ILE 112 HG13 -0.13 -0.06 -0.38 -0.04 1.21 0.60 1zmwA1 ILE 112 HG23 0.03 0.06 -0.17 -0.04 0.93 0.81 1zmwA1 ILE 112 HD13 0.02 0.02 -0.08 -0.04 0.88 0.80 1zmwA1 VAL 113 H -0.01 0.59 0.15 -0.55 8.24 8.42 1zmwA1 VAL 113 HA -0.01 -0.02 0.15 -0.75 4.13 3.50 1zmwA1 VAL 113 HB -0.02 -0.02 -0.07 -0.04 2.12 1.97 1zmwA1 VAL 113 HG13 -0.01 0.08 -0.18 -0.04 0.97 0.82 1zmwA1 VAL 113 HG23 -0.05 -0.00 -0.17 -0.04 0.95 0.68 1zmwA1 LYS 114 H -0.07 0.02 0.18 -0.55 8.42 7.99 1zmwA1 LYS 114 HA -0.07 0.25 0.66 -0.75 4.32 4.40 1zmwA1 LYS 114 HB2 0.04 -0.05 0.12 -0.04 1.87 1.94 1zmwA1 LYS 114 HB3 -0.44 -0.05 -0.09 -0.04 1.79 1.16 1zmwA1 LYS 114 HG2 0.05 0.09 0.09 -0.04 1.46 1.65 1zmwA1 LYS 114 HG3 0.14 -0.06 -0.01 -0.04 1.46 1.50 1zmwA1 LYS 114 HD2 0.23 -0.09 -0.05 -0.04 1.69 1.74 1zmwA1 LYS 114 HD3 -0.02 0.17 -0.02 -0.04 1.68 1.77 1zmwA1 LYS 114 HE2 0.14 0.22 0.13 -0.04 2.99 3.44 1zmwA1 LYS 114 HE3 0.16 -0.11 0.03 -0.04 2.99 3.03 1zmwA1 LEU 115 H -0.09 0.34 0.21 -0.55 8.37 8.28 1zmwA1 LEU 115 HA -0.24 0.05 0.84 -0.75 4.35 4.25 1zmwA1 LEU 115 HB2 -0.14 0.03 0.02 -0.04 1.64 1.51 1zmwA1 LEU 115 HB3 -0.05 0.12 0.05 -0.04 1.64 1.72 1zmwA1 LEU 115 HG -0.11 -0.05 -0.28 -0.04 1.64 1.16 1zmwA1 LEU 115 HD13 -0.12 0.01 -0.04 -0.04 0.93 0.74 1zmwA1 LEU 115 HD23 -0.63 -0.01 -0.19 -0.04 0.89 0.03 1zmwA1 PHE 116 H -0.02 0.60 0.37 -0.55 8.34 8.73 1zmwA1 PHE 116 HA 0.18 0.23 0.90 -0.75 4.62 5.18 1zmwA1 PHE 116 HB2 0.07 -0.01 -0.10 -0.04 3.15 3.08 1zmwA1 PHE 116 HB3 0.07 -0.06 -0.04 -0.04 3.06 2.98 1zmwA1 PHE 116 HD2 0.06 0.03 -0.26 -0.04 7.28 7.07 1zmwA1 PHE 116 HE2 0.10 -0.00 -0.21 -0.04 7.38 7.23 1zmwA1 PHE 116 HZ -0.28 -0.04 -0.06 -0.04 7.32 6.90 1zmwA1 GLU 117 H 0.20 0.40 0.31 -0.55 8.60 8.97 1zmwA1 GLU 117 HA 0.32 0.17 0.60 -0.75 4.29 4.63 1zmwA1 GLU 117 HB2 0.29 -0.06 -0.35 -0.04 2.09 1.92 1zmwA1 GLU 117 HB3 0.19 -0.10 -0.14 -0.04 1.99 1.91 1zmwA1 GLU 117 HG2 0.17 0.24 -0.05 -0.04 2.34 2.65 1zmwA1 GLU 117 HG3 0.19 0.10 -0.34 -0.04 2.34 2.24 1zmwA1 VAL 118 H 0.17 0.74 0.34 -0.55 8.24 8.93 1zmwA1 VAL 118 HA 0.05 0.26 0.69 -0.75 4.13 4.38 1zmwA1 VAL 118 HB -0.06 0.00 0.20 -0.04 2.12 2.23 1zmwA1 VAL 118 HG13 -0.09 0.02 -0.05 -0.04 0.97 0.81 1zmwA1 VAL 118 HG23 -0.04 -0.03 -0.16 -0.04 0.95 0.68 1zmwA1 ILE 119 H 0.10 0.56 0.26 -0.55 8.25 8.63 1zmwA1 ILE 119 HA 0.07 0.17 1.02 -0.75 4.18 4.69 1zmwA1 ILE 119 HB 0.03 -0.08 0.10 -0.04 1.89 1.90 1zmwA1 ILE 119 HG12 0.09 0.06 -0.29 -0.04 1.49 1.31 1zmwA1 ILE 119 HG13 0.07 0.01 -0.19 -0.04 1.21 1.06 1zmwA1 ILE 119 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.79 1zmwA1 ILE 119 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 1zmwA1 GLU 120 H 0.06 0.18 0.15 -0.55 8.60 8.44 1zmwA1 GLU 120 HA 0.08 0.19 1.06 -0.75 4.29 4.86 1zmwA1 GLU 120 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 1zmwA1 GLU 120 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 1zmwA1 GLU 120 HG2 -0.03 -0.01 -0.19 -0.04 2.34 2.07 1zmwA1 GLU 120 HG3 -0.00 0.03 -0.07 -0.04 2.34 2.25 1zmwA1 THR 121 H 0.08 0.58 0.33 -0.55 8.28 8.73 1zmwA1 THR 121 HA 0.07 0.16 0.69 -0.75 4.39 4.56 1zmwA1 THR 121 HB 0.10 -0.06 0.18 -0.04 4.32 4.49 1zmwA1 THR 121 HG23 0.19 0.06 -0.24 -0.04 1.22 1.19 1zmwA1 GLU 122 H 0.05 0.15 0.14 -0.55 8.60 8.40 1zmwA1 GLU 122 HA 0.05 0.12 0.41 -0.75 4.29 4.11 1zmwA1 GLU 122 HB2 0.04 -0.05 0.19 -0.04 2.09 2.22 1zmwA1 GLU 122 HB3 0.03 0.04 0.02 -0.04 1.99 2.04 1zmwA1 GLU 122 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 1zmwA1 GLU 122 HG3 0.04 -0.01 0.07 -0.04 2.34 2.39 1zmwA1 LYS 123 H 0.04 0.03 -0.09 -0.55 8.42 7.85 1zmwA1 LYS 123 HA 0.01 0.16 0.47 -0.75 4.32 4.21 1zmwA1 LYS 123 HB2 0.02 0.03 0.04 -0.04 1.87 1.92 1zmwA1 LYS 123 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 1zmwA1 LYS 123 HG2 0.02 0.02 -0.09 -0.04 1.46 1.37 1zmwA1 LYS 123 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 1zmwA1 LYS 123 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1zmwA1 LYS 123 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1zmwA1 LYS 123 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1zmwA1 LYS 123 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1zmwA1 THR 124 H 0.03 0.10 -0.16 -0.55 8.28 7.70 1zmwA1 THR 124 HA -0.09 0.24 1.18 -0.75 4.39 4.97 1zmwA1 THR 124 HB -0.07 0.01 -0.12 -0.04 4.32 4.10 1zmwA1 THR 124 HG23 -0.39 0.01 -0.10 -0.04 1.22 0.70 1zmwA1 LEU 125 H -0.15 0.52 0.37 -0.55 8.37 8.56 1zmwA1 LEU 125 HA 0.03 0.30 1.13 -0.75 4.35 5.05 1zmwA1 LEU 125 HB2 -0.03 0.01 -0.04 -0.04 1.64 1.55 1zmwA1 LEU 125 HB3 -0.06 -0.07 0.12 -0.04 1.64 1.59 1zmwA1 LEU 125 HG -0.04 0.00 -0.23 -0.04 1.64 1.33 1zmwA1 LEU 125 HD13 -0.04 0.06 -0.00 -0.04 0.93 0.91 1zmwA1 LEU 125 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.63 1zmwA1 TYR 126 H 0.24 0.67 0.31 -0.55 8.29 8.96 1zmwA1 TYR 126 HA -0.03 0.36 1.19 -0.75 4.56 5.33 1zmwA1 TYR 126 HB2 0.01 -0.08 0.13 -0.04 3.06 3.08 1zmwA1 TYR 126 HB3 -0.03 0.01 -0.08 -0.04 2.98 2.84 1zmwA1 TYR 126 HD2 -0.00 0.14 -0.13 -0.04 7.15 7.11 1zmwA1 TYR 126 HE2 0.00 0.00 -0.16 -0.04 6.85 6.65 1zmwA1 LEU 127 H 0.02 0.64 0.26 -0.55 8.37 8.74 1zmwA1 LEU 127 HA -0.00 0.27 1.07 -0.75 4.35 4.93 1zmwA1 LEU 127 HB2 -0.03 -0.06 0.20 -0.04 1.64 1.71 1zmwA1 LEU 127 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.57 1zmwA1 LEU 127 HG -0.08 0.07 -0.04 -0.04 1.64 1.56 1zmwA1 LEU 127 HD13 -0.06 0.01 -0.22 -0.04 0.93 0.62 1zmwA1 LEU 127 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1zmwA1 VAL 128 H 0.02 0.63 0.26 -0.55 8.24 8.60 1zmwA1 VAL 128 HA -0.06 0.20 0.97 -0.75 4.13 4.48 1zmwA1 VAL 128 HB 0.11 -0.12 0.13 -0.04 2.12 2.20 1zmwA1 VAL 128 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.67 1zmwA1 VAL 128 HG23 -0.25 -0.00 -0.18 -0.04 0.95 0.48 1zmwA1 MET 129 H 0.01 0.80 0.39 -0.55 8.47 9.12 1zmwA1 MET 129 HA -0.28 0.14 1.05 -0.75 4.52 4.68 1zmwA1 MET 129 HB2 -0.15 0.11 0.00 -0.04 2.15 2.07 1zmwA1 MET 129 HB3 -0.09 -0.06 -0.30 -0.04 2.03 1.53 1zmwA1 MET 129 HG2 -0.00 -0.04 -0.07 -0.04 2.63 2.48 1zmwA1 MET 129 HG3 -0.01 0.23 -0.14 -0.04 2.56 2.59 1zmwA1 MET 129 HE3 -0.04 0.01 -0.19 -0.04 2.10 1.83 1zmwA1 GLU 130 H -0.34 0.60 0.24 -0.55 8.60 8.55 1zmwA1 GLU 130 HA 0.34 0.07 0.56 -0.75 4.29 4.50 1zmwA1 GLU 130 HB2 -0.06 0.07 0.17 -0.04 2.09 2.23 1zmwA1 GLU 130 HB3 -0.06 -0.10 0.14 -0.04 1.99 1.94 1zmwA1 GLU 130 HG2 0.06 -0.00 -0.37 -0.04 2.34 1.99 1zmwA1 GLU 130 HG3 0.13 0.03 0.05 -0.04 2.34 2.51 1zmwA1 TYR 131 H 0.21 0.24 0.18 -0.55 8.29 8.37 1zmwA1 TYR 131 HA 0.02 0.13 0.68 -0.75 4.56 4.63 1zmwA1 TYR 131 HB2 0.03 0.01 -0.32 -0.04 3.06 2.73 1zmwA1 TYR 131 HB3 0.03 0.06 -0.01 -0.04 2.98 3.01 1zmwA1 TYR 131 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 1zmwA1 TYR 131 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 1zmwA1 ALA 132 H -0.16 0.24 0.02 -0.55 8.40 7.94 1zmwA1 ALA 132 HA -0.22 0.08 0.89 -0.75 4.34 4.35 1zmwA1 ALA 132 HB3 -0.09 0.06 -0.14 -0.04 1.41 1.19 1zmwA1 SER 133 H -0.36 0.11 0.09 -0.55 8.46 7.76 1zmwA1 SER 133 HA -0.68 0.12 0.23 -0.75 4.49 3.41 1zmwA1 SER 133 HB2 -0.03 0.04 0.12 -0.04 3.95 4.03 1zmwA1 SER 133 HB3 -0.36 -0.00 -0.01 -0.04 3.93 3.52 1zmwA1 GLY 134 H -0.15 0.40 -0.36 -0.55 8.43 7.78 1zmwA1 GLY 134 HA2 -0.02 0.08 0.35 -0.51 4.01 3.91 1zmwA1 GLY 134 HA3 -0.03 0.06 0.07 -0.51 4.01 3.60 1zmwA1 GLY 135 H -0.07 0.16 -0.24 -0.55 8.43 7.73 1zmwA1 GLY 135 HA2 -0.01 0.01 0.32 -0.51 4.01 3.83 1zmwA1 GLY 135 HA3 0.01 0.07 0.47 -0.51 4.01 4.05 1zmwA1 GLU 136 H 0.02 0.04 0.16 -0.55 8.60 8.27 1zmwA1 GLU 136 HA 0.02 0.29 0.52 -0.75 4.29 4.37 1zmwA1 GLU 136 HB2 0.03 -0.20 0.05 -0.04 2.09 1.93 1zmwA1 GLU 136 HB3 0.07 -0.02 0.05 -0.04 1.99 2.05 1zmwA1 GLU 136 HG2 -0.00 0.19 -0.05 -0.04 2.34 2.43 1zmwA1 GLU 136 HG3 -0.02 -0.06 0.05 -0.04 2.34 2.27 1zmwA1 VAL 137 H 0.06 0.68 0.26 -0.55 8.24 8.69 1zmwA1 VAL 137 HA 0.06 0.12 0.46 -0.75 4.13 4.02 1zmwA1 VAL 137 HB 0.05 0.04 0.18 -0.04 2.12 2.34 1zmwA1 VAL 137 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.81 1zmwA1 VAL 137 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.77 1zmwA1 PHE 138 H 0.23 0.16 -0.05 -0.55 8.34 8.13 1zmwA1 PHE 138 HA 0.07 0.08 0.31 -0.75 4.62 4.33 1zmwA1 PHE 138 HB2 0.05 -0.07 0.01 -0.04 3.15 3.11 1zmwA1 PHE 138 HB3 0.04 -0.08 -0.03 -0.04 3.06 2.95 1zmwA1 PHE 138 HD2 0.07 -0.02 -0.56 -0.04 7.28 6.73 1zmwA1 PHE 138 HE2 0.06 0.01 -0.07 -0.04 7.38 7.34 1zmwA1 PHE 138 HZ 0.05 0.01 -0.05 -0.04 7.32 7.30 1zmwA1 ASP 139 H 0.24 0.01 -0.35 -0.55 8.40 7.75 1zmwA1 ASP 139 HA 0.29 0.02 0.32 -0.75 4.63 4.50 1zmwA1 ASP 139 HB2 0.09 0.10 0.11 -0.04 2.71 2.96 1zmwA1 ASP 139 HB3 0.07 0.06 -0.00 -0.04 2.70 2.78 1zmwA1 TYR 140 H 0.23 0.49 -0.06 -0.55 8.29 8.41 1zmwA1 TYR 140 HA 0.04 -0.03 0.34 -0.75 4.56 4.15 1zmwA1 TYR 140 HB2 0.01 0.09 0.12 -0.04 3.06 3.24 1zmwA1 TYR 140 HB3 0.03 0.11 0.12 -0.04 2.98 3.20 1zmwA1 TYR 140 HD2 -0.03 0.07 -0.34 -0.04 7.15 6.81 1zmwA1 TYR 140 HE2 -0.11 0.03 -0.07 -0.04 6.85 6.66 1zmwA1 LEU 141 H 0.28 0.58 -0.32 -0.55 8.37 8.36 1zmwA1 LEU 141 HA 0.24 0.15 0.29 -0.75 4.35 4.28 1zmwA1 LEU 141 HB2 0.11 0.14 0.08 -0.04 1.64 1.93 1zmwA1 LEU 141 HB3 0.03 -0.04 -0.14 -0.04 1.64 1.46 1zmwA1 LEU 141 HG 0.02 -0.01 -0.13 -0.04 1.64 1.47 1zmwA1 LEU 141 HD13 0.08 0.05 -0.06 -0.04 0.93 0.96 1zmwA1 LEU 141 HD23 0.02 -0.05 -0.27 -0.04 0.89 0.55 1zmwA1 VAL 142 H 0.17 0.46 -0.02 -0.55 8.24 8.30 1zmwA1 VAL 142 HA 0.05 0.03 0.44 -0.75 4.13 3.90 1zmwA1 VAL 142 HB 0.18 -0.03 0.08 -0.04 2.12 2.31 1zmwA1 VAL 142 HG13 0.17 0.03 -0.03 -0.04 0.97 1.10 1zmwA1 VAL 142 HG23 0.09 -0.02 0.03 -0.04 0.95 1.00 1zmwA1 ALA 143 H 0.07 0.51 -0.09 -0.55 8.40 8.34 1zmwA1 ALA 143 HA 0.02 -0.01 0.60 -0.75 4.34 4.19 1zmwA1 ALA 143 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 1zmwA1 HIS 144 H 0.08 0.67 -0.02 -0.55 8.41 8.59 1zmwA1 HIS 144 HA -0.07 0.11 0.75 -0.75 4.63 4.66 1zmwA1 HIS 144 HB2 -0.24 0.12 0.07 -0.04 3.26 3.17 1zmwA1 HIS 144 HB3 0.04 0.04 0.03 -0.04 3.20 3.27 1zmwA1 HIS 144 HD2 0.01 -0.04 0.02 -0.04 6.97 6.92 1zmwA1 HIS 144 HE1 -0.14 -0.05 -0.05 -0.04 7.75 7.47 1zmwA1 GLY 145 H 0.04 0.30 -0.13 -0.55 8.43 8.10 1zmwA1 GLY 145 HA2 0.00 -0.03 0.35 -0.51 4.01 3.83 1zmwA1 GLY 145 HA3 -0.01 -0.01 0.66 -0.51 4.01 4.14 1zmwA1 ARG 146 H -0.05 0.04 -0.02 -0.55 8.46 7.88 1zmwA1 ARG 146 HA -0.02 0.04 0.26 -0.75 4.34 3.86 1zmwA1 ARG 146 HB2 -0.11 0.23 -0.19 -0.04 1.90 1.79 1zmwA1 ARG 146 HB3 -0.11 -0.01 -0.37 -0.04 1.80 1.27 1zmwA1 ARG 146 HG2 -0.16 -0.10 -0.07 -0.04 1.67 1.30 1zmwA1 ARG 146 HG3 -0.21 -0.05 -0.35 -0.04 1.67 1.02 1zmwA1 ARG 146 HD2 -0.71 0.17 0.04 -0.04 3.22 2.68 1zmwA1 ARG 146 HD3 -0.39 -0.00 0.00 -0.04 3.22 2.79 1zmwA1 MET 147 H -0.01 0.66 0.30 -0.55 8.47 8.86 1zmwA1 MET 147 HA 0.05 0.14 0.81 -0.75 4.52 4.76 1zmwA1 MET 147 HB2 0.01 -0.01 0.04 -0.04 2.15 2.14 1zmwA1 MET 147 HB3 0.01 -0.15 0.03 -0.04 2.03 1.88 1zmwA1 MET 147 HG2 -0.04 0.01 -0.02 -0.04 2.63 2.53 1zmwA1 MET 147 HG3 0.01 0.09 -0.03 -0.04 2.56 2.59 1zmwA1 MET 147 HE3 -0.37 0.01 -0.07 -0.04 2.10 1.62 1zmwA1 LYS 148 H 0.02 0.12 0.10 -0.55 8.42 8.09 1zmwA1 LYS 148 HA -0.03 0.16 0.57 -0.75 4.32 4.27 1zmwA1 LYS 148 HB2 0.01 -0.07 0.11 -0.04 1.87 1.87 1zmwA1 LYS 148 HB3 0.01 -0.07 0.12 -0.04 1.79 1.80 1zmwA1 LYS 148 HG2 -0.00 0.09 0.05 -0.04 1.46 1.56 1zmwA1 LYS 148 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 1zmwA1 LYS 148 HD2 -0.03 -0.05 0.05 -0.04 1.69 1.62 1zmwA1 LYS 148 HD3 -0.07 0.06 -0.01 -0.04 1.68 1.62 1zmwA1 LYS 148 HE2 -0.08 0.11 -0.08 -0.04 2.99 2.89 1zmwA1 LYS 148 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1zmwA1 GLU 149 H 0.06 0.16 0.16 -0.55 8.60 8.43 1zmwA1 GLU 149 HA 0.23 0.14 0.26 -0.75 4.29 4.16 1zmwA1 GLU 149 HB2 0.15 -0.03 0.15 -0.04 2.09 2.33 1zmwA1 GLU 149 HB3 0.44 0.02 0.03 -0.04 1.99 2.44 1zmwA1 GLU 149 HG2 0.19 0.12 0.06 -0.04 2.34 2.67 1zmwA1 GLU 149 HG3 0.14 0.06 0.13 -0.04 2.34 2.62 1zmwA1 LYS 150 H 0.01 0.06 -0.17 -0.55 8.42 7.77 1zmwA1 LYS 150 HA -0.11 0.11 0.34 -0.75 4.32 3.91 1zmwA1 LYS 150 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.87 1zmwA1 LYS 150 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 1zmwA1 LYS 150 HG2 -0.04 0.04 -0.13 -0.04 1.46 1.30 1zmwA1 LYS 150 HG3 -0.06 0.03 0.01 -0.04 1.46 1.40 1zmwA1 LYS 150 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.60 1zmwA1 LYS 150 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.59 1zmwA1 LYS 150 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 1zmwA1 LYS 150 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1zmwA1 GLU 151 H 0.01 0.13 -0.27 -0.55 8.60 7.92 1zmwA1 GLU 151 HA -0.01 0.08 0.45 -0.75 4.29 4.06 1zmwA1 GLU 151 HB2 0.01 -0.09 0.11 -0.04 2.09 2.08 1zmwA1 GLU 151 HB3 -0.00 0.07 -0.01 -0.04 1.99 2.01 1zmwA1 GLU 151 HG2 -0.03 -0.00 0.06 -0.04 2.34 2.33 1zmwA1 GLU 151 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 1zmwA1 ALA 152 H 0.06 0.54 -0.14 -0.55 8.40 8.32 1zmwA1 ALA 152 HA 0.07 0.02 0.38 -0.75 4.34 4.06 1zmwA1 ALA 152 HB3 0.18 0.06 -0.02 -0.04 1.41 1.59 1zmwA1 ARG 153 H 0.00 0.40 -0.50 -0.55 8.46 7.81 1zmwA1 ARG 153 HA 0.07 -0.03 0.21 -0.75 4.34 3.84 1zmwA1 ARG 153 HB2 -1.14 -0.06 -0.00 -0.04 1.90 0.65 1zmwA1 ARG 153 HB3 -0.29 0.17 0.12 -0.04 1.80 1.76 1zmwA1 ARG 153 HG2 -0.19 -0.00 -0.33 -0.04 1.67 1.11 1zmwA1 ARG 153 HG3 -0.48 -0.02 -0.02 -0.04 1.67 1.12 1zmwA1 ARG 153 HD2 -0.21 -0.06 -0.05 -0.04 3.22 2.87 1zmwA1 ARG 153 HD3 -0.18 0.15 -0.12 -0.04 3.22 3.03 1zmwA1 ALA 154 H -0.01 0.39 -0.01 -0.55 8.40 8.21 1zmwA1 ALA 154 HA 0.01 0.06 0.52 -0.75 4.34 4.17 1zmwA1 ALA 154 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 1zmwA1 LYS 155 H 0.04 0.50 -0.20 -0.55 8.42 8.21 1zmwA1 LYS 155 HA 0.01 0.01 0.46 -0.75 4.32 4.04 1zmwA1 LYS 155 HB2 0.03 0.13 0.16 -0.04 1.87 2.15 1zmwA1 LYS 155 HB3 0.05 -0.07 -0.02 -0.04 1.79 1.71 1zmwA1 LYS 155 HG2 -0.09 -0.02 -0.03 -0.04 1.46 1.29 1zmwA1 LYS 155 HG3 -0.04 -0.06 0.01 -0.04 1.46 1.33 1zmwA1 LYS 155 HD2 -0.04 -0.07 -0.07 -0.04 1.69 1.47 1zmwA1 LYS 155 HD3 -0.05 0.14 0.04 -0.04 1.68 1.77 1zmwA1 LYS 155 HE2 -0.20 -0.06 -0.02 -0.04 2.99 2.67 1zmwA1 LYS 155 HE3 -0.13 0.05 -0.00 -0.04 2.99 2.87 1zmwA1 PHE 156 H 0.25 0.74 0.03 -0.55 8.34 8.81 1zmwA1 PHE 156 HA 0.03 -0.04 0.28 -0.75 4.62 4.14 1zmwA1 PHE 156 HB2 0.18 0.15 0.06 -0.04 3.15 3.50 1zmwA1 PHE 156 HB3 0.28 0.04 -0.01 -0.04 3.06 3.33 1zmwA1 PHE 156 HD2 0.18 0.02 -0.11 -0.04 7.28 7.33 1zmwA1 PHE 156 HE2 0.05 0.00 -0.06 -0.04 7.38 7.33 1zmwA1 PHE 156 HZ -0.79 0.01 -0.19 -0.04 7.32 6.31 1zmwA1 ARG 157 H 0.09 0.66 -0.20 -0.55 8.46 8.45 1zmwA1 ARG 157 HA -0.04 0.01 0.49 -0.75 4.34 4.04 1zmwA1 ARG 157 HB2 -0.06 0.14 0.17 -0.04 1.90 2.11 1zmwA1 ARG 157 HB3 -0.09 -0.05 0.03 -0.04 1.80 1.64 1zmwA1 ARG 157 HG2 -0.10 -0.03 0.10 -0.04 1.67 1.60 1zmwA1 ARG 157 HG3 -0.04 -0.01 0.11 -0.04 1.67 1.69 1zmwA1 ARG 157 HD2 -0.51 0.17 0.03 -0.04 3.22 2.86 1zmwA1 ARG 157 HD3 -0.26 -0.05 -0.08 -0.04 3.22 2.79 1zmwA1 GLN 158 H -0.02 0.42 -0.18 -0.55 8.47 8.14 1zmwA1 GLN 158 HA -0.02 0.03 0.52 -0.75 4.36 4.13 1zmwA1 GLN 158 HB2 -0.02 0.22 0.26 -0.04 2.15 2.56 1zmwA1 GLN 158 HB3 -0.03 -0.05 0.06 -0.04 2.02 1.96 1zmwA1 GLN 158 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.37 1zmwA1 GLN 158 HG3 -0.02 0.07 0.09 -0.04 2.39 2.49 1zmwA1 GLN 158 HE21 -0.02 -0.03 0.04 -0.04 6.97 6.92 1zmwA1 GLN 158 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 1zmwA1 ILE 159 H -0.13 0.39 -0.23 -0.55 8.25 7.74 1zmwA1 ILE 159 HA -0.14 0.03 0.24 -0.75 4.18 3.56 1zmwA1 ILE 159 HB -0.33 0.11 0.15 -0.04 1.89 1.78 1zmwA1 ILE 159 HG12 -0.06 -0.05 -0.02 -0.04 1.49 1.32 1zmwA1 ILE 159 HG13 -0.05 0.10 0.02 -0.04 1.21 1.25 1zmwA1 ILE 159 HG23 -0.18 -0.03 -0.14 -0.04 0.93 0.55 1zmwA1 ILE 159 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.79 1zmwA1 VAL 160 H -0.36 0.68 -0.09 -0.55 8.24 7.92 1zmwA1 VAL 160 HA -0.22 -0.06 0.27 -0.75 4.13 3.36 1zmwA1 VAL 160 HB -0.17 0.13 0.12 -0.04 2.12 2.16 1zmwA1 VAL 160 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1zmwA1 VAL 160 HG23 -0.57 0.05 0.01 -0.04 0.95 0.39 1zmwA1 SER 161 H -0.10 0.59 -0.23 -0.55 8.46 8.16 1zmwA1 SER 161 HA -0.00 -0.01 0.40 -0.75 4.49 4.12 1zmwA1 SER 161 HB2 0.03 0.08 0.11 -0.04 3.95 4.13 1zmwA1 SER 161 HB3 0.01 0.10 0.18 -0.04 3.93 4.17 1zmwA1 ALA 162 H -0.22 0.73 -0.12 -0.55 8.40 8.24 1zmwA1 ALA 162 HA -1.04 -0.03 0.38 -0.75 4.34 2.90 1zmwA1 ALA 162 HB3 -0.27 0.02 0.04 -0.04 1.41 1.16 1zmwA1 VAL 163 H -0.20 0.71 0.01 -0.55 8.24 8.22 1zmwA1 VAL 163 HA -0.19 0.00 0.34 -0.75 4.13 3.53 1zmwA1 VAL 163 HB -0.19 0.07 0.07 -0.04 2.12 2.03 1zmwA1 VAL 163 HG13 -0.35 -0.04 -0.04 -0.04 0.97 0.50 1zmwA1 VAL 163 HG23 -0.14 0.05 0.03 -0.04 0.95 0.84 1zmwA1 GLN 164 H -0.15 0.85 -0.13 -0.55 8.47 8.49 1zmwA1 GLN 164 HA -0.19 -0.10 0.41 -0.75 4.36 3.73 1zmwA1 GLN 164 HB2 -0.03 0.02 0.04 -0.04 2.15 2.14 1zmwA1 GLN 164 HB3 0.00 0.12 0.07 -0.04 2.02 2.18 1zmwA1 GLN 164 HG2 0.05 -0.14 0.04 -0.04 2.40 2.30 1zmwA1 GLN 164 HG3 0.04 -0.02 -0.20 -0.04 2.39 2.16 1zmwA1 GLN 164 HE21 0.03 0.08 -0.03 -0.04 6.97 7.00 1zmwA1 GLN 164 HE22 0.03 -0.11 -0.02 -0.04 7.69 7.55 1zmwA1 TYR 165 H 0.02 0.65 -0.15 -0.55 8.29 8.26 1zmwA1 TYR 165 HA 0.02 -0.00 0.48 -0.75 4.56 4.31 1zmwA1 TYR 165 HB2 0.06 -0.04 0.15 -0.04 3.06 3.19 1zmwA1 TYR 165 HB3 -0.24 0.28 0.24 -0.04 2.98 3.22 1zmwA1 TYR 165 HD2 0.05 0.03 -0.02 -0.04 7.15 7.16 1zmwA1 TYR 165 HE2 0.12 -0.06 -0.03 -0.04 6.85 6.84 1zmwA1 CYS 166 H -0.12 0.39 -0.21 -0.55 8.50 8.01 1zmwA1 CYS 166 HA -0.27 0.02 0.35 -0.75 4.58 3.93 1zmwA1 CYS 166 HB2 -0.14 0.07 0.21 -0.04 2.97 3.06 1zmwA1 CYS 166 HB3 -0.03 0.04 -0.01 -0.04 2.97 2.94 1zmwA1 HIS 167 H -0.21 0.44 -0.02 -0.55 8.41 8.09 1zmwA1 HIS 167 HA -0.10 0.04 0.33 -0.75 4.63 4.15 1zmwA1 HIS 167 HB2 -0.06 0.13 0.20 -0.04 3.26 3.49 1zmwA1 HIS 167 HB3 -0.08 -0.10 0.09 -0.04 3.20 3.07 1zmwA1 HIS 167 HD2 -0.01 0.26 0.11 -0.04 6.97 7.28 1zmwA1 HIS 167 HE1 0.05 -0.03 0.01 -0.04 7.75 7.74 1zmwA1 GLN 168 H -0.11 0.49 -0.34 -0.55 8.47 7.97 1zmwA1 GLN 168 HA -0.37 0.02 0.59 -0.75 4.36 3.84 1zmwA1 GLN 168 HB2 -0.12 -0.05 0.16 -0.04 2.15 2.10 1zmwA1 GLN 168 HB3 -0.07 -0.09 0.10 -0.04 2.02 1.92 1zmwA1 GLN 168 HG2 -0.02 0.12 0.25 -0.04 2.40 2.71 1zmwA1 GLN 168 HG3 -0.07 0.02 0.02 -0.04 2.39 2.33 1zmwA1 GLN 168 HE21 0.18 0.22 0.02 -0.04 6.97 7.34 1zmwA1 GLN 168 HE22 0.33 -0.10 0.07 -0.04 7.69 7.95 1zmwA1 LYS 169 H -0.25 0.48 -0.15 -0.55 8.42 7.95 1zmwA1 LYS 169 HA -0.08 0.15 0.88 -0.75 4.32 4.51 1zmwA1 LYS 169 HB2 -0.22 0.05 0.18 -0.04 1.87 1.84 1zmwA1 LYS 169 HB3 -0.05 -0.05 0.18 -0.04 1.79 1.83 1zmwA1 LYS 169 HG2 -0.08 -0.00 -0.01 -0.04 1.46 1.33 1zmwA1 LYS 169 HG3 -0.34 0.04 -0.03 -0.04 1.46 1.09 1zmwA1 LYS 169 HD2 -0.28 -0.02 -0.03 -0.04 1.69 1.32 1zmwA1 LYS 169 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.60 1zmwA1 LYS 169 HE2 0.03 -0.04 0.02 -0.04 2.99 2.95 1zmwA1 LYS 169 HE3 -0.09 -0.05 0.00 -0.04 2.99 2.82 1zmwA1 PHE 170 H -0.46 0.38 -0.59 -0.55 8.34 7.12 1zmwA1 PHE 170 HA 0.01 0.02 0.25 -0.75 4.62 4.14 1zmwA1 PHE 170 HB2 -0.01 0.15 0.13 -0.04 3.15 3.39 1zmwA1 PHE 170 HB3 -0.01 -0.12 0.18 -0.04 3.06 3.08 1zmwA1 PHE 170 HD2 -0.01 0.01 -0.18 -0.04 7.28 7.07 1zmwA1 PHE 170 HE2 0.00 -0.05 0.01 -0.04 7.38 7.31 1zmwA1 PHE 170 HZ 0.00 -0.06 0.02 -0.04 7.32 7.24 1zmwA1 ILE 171 H -0.00 0.41 -0.39 -0.55 8.25 7.72 1zmwA1 ILE 171 HA 0.05 0.13 0.77 -0.75 4.18 4.38 1zmwA1 ILE 171 HB -0.03 -0.03 0.05 -0.04 1.89 1.84 1zmwA1 ILE 171 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.39 1zmwA1 ILE 171 HG13 0.02 0.15 -0.25 -0.04 1.21 1.09 1zmwA1 ILE 171 HG23 -0.00 -0.03 -0.21 -0.04 0.93 0.65 1zmwA1 ILE 171 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 1zmwA1 VAL 172 H 0.06 0.26 0.03 -0.55 8.24 8.03 1zmwA1 VAL 172 HA 0.22 0.12 0.76 -0.75 4.13 4.48 1zmwA1 VAL 172 HB 0.02 -0.02 -0.05 -0.04 2.12 2.02 1zmwA1 VAL 172 HG13 0.03 0.10 -0.06 -0.04 0.97 1.00 1zmwA1 VAL 172 HG23 0.08 0.00 -0.24 -0.04 0.95 0.76 1zmwA1 HIS 173 H 0.23 0.05 0.07 -0.55 8.41 8.22 1zmwA1 HIS 173 HA 0.03 0.19 0.33 -0.75 4.63 4.43 1zmwA1 HIS 173 HB2 0.02 0.07 0.05 -0.04 3.26 3.36 1zmwA1 HIS 173 HB3 0.05 -0.15 0.08 -0.04 3.20 3.14 1zmwA1 HIS 173 HD2 -0.02 0.04 -0.07 -0.04 6.97 6.88 1zmwA1 HIS 173 HE1 -0.00 0.11 -0.23 -0.04 7.75 7.58 1zmwA1 ARG 174 H 0.20 -0.01 -0.02 -0.55 8.46 8.08 1zmwA1 ARG 174 HA 0.13 -0.04 0.24 -0.75 4.34 3.92 1zmwA1 ARG 174 HB2 0.08 0.08 -0.74 -0.04 1.90 1.28 1zmwA1 ARG 174 HB3 0.12 0.06 0.01 -0.04 1.80 1.96 1zmwA1 ARG 174 HG2 0.26 -0.01 0.01 -0.04 1.67 1.90 1zmwA1 ARG 174 HG3 0.04 -0.11 -0.13 -0.04 1.67 1.43 1zmwA1 ARG 174 HD2 0.12 -0.03 0.02 -0.04 3.22 3.29 1zmwA1 ARG 174 HD3 0.12 0.33 0.20 -0.04 3.22 3.82 1zmwA1 ASP 175 H 0.36 0.28 -0.49 -0.55 8.40 8.00 1zmwA1 ASP 175 HA 0.21 0.17 -0.10 -0.75 4.63 4.16 1zmwA1 ASP 175 HB2 0.12 -0.00 0.08 -0.04 2.71 2.87 1zmwA1 ASP 175 HB3 0.16 0.10 0.17 -0.04 2.70 3.10 1zmwA1 LEU 176 H 0.10 -0.02 -0.13 -0.55 8.37 7.77 1zmwA1 LEU 176 HA -0.38 0.04 0.52 -0.75 4.35 3.78 1zmwA1 LEU 176 HB2 -0.03 -0.10 0.08 -0.04 1.64 1.55 1zmwA1 LEU 176 HB3 -0.05 0.07 -0.13 -0.04 1.64 1.49 1zmwA1 LEU 176 HG -0.18 0.05 -0.05 -0.04 1.64 1.42 1zmwA1 LEU 176 HD13 -0.90 -0.01 0.02 -0.04 0.93 0.00 1zmwA1 LEU 176 HD23 -0.11 -0.02 0.00 -0.04 0.89 0.73 1zmwA1 LYS 177 H -0.24 0.22 0.16 -0.55 8.42 8.00 1zmwA1 LYS 177 HA -1.30 0.19 0.51 -0.75 4.32 2.96 1zmwA1 LYS 177 HB2 -0.16 -0.01 -0.14 -0.04 1.87 1.51 1zmwA1 LYS 177 HB3 -0.29 -0.17 0.02 -0.04 1.79 1.30 1zmwA1 LYS 177 HG2 -0.28 0.07 -0.05 -0.04 1.46 1.16 1zmwA1 LYS 177 HG3 -0.09 0.20 -0.69 -0.04 1.46 0.84 1zmwA1 LYS 177 HD2 0.00 -0.08 -0.16 -0.04 1.69 1.42 1zmwA1 LYS 177 HD3 0.07 0.01 -0.12 -0.04 1.68 1.60 1zmwA1 LYS 177 HE2 0.03 0.07 -0.05 -0.04 2.99 3.00 1zmwA1 LYS 177 HE3 -0.02 -0.08 -0.11 -0.04 2.99 2.74 1zmwA1 ALA 178 H -0.46 0.25 0.09 -0.55 8.40 7.73 1zmwA1 ALA 178 HA 0.04 0.10 0.42 -0.75 4.34 4.15 1zmwA1 ALA 178 HB3 0.36 0.00 0.10 -0.04 1.41 1.83 1zmwA1 GLU 179 H 0.04 0.15 -0.05 -0.55 8.60 8.19 1zmwA1 GLU 179 HA -0.01 0.01 0.34 -0.75 4.29 3.88 1zmwA1 GLU 179 HB2 -0.03 -0.01 -0.12 -0.04 2.09 1.89 1zmwA1 GLU 179 HB3 -0.02 0.07 -0.19 -0.04 1.99 1.81 1zmwA1 GLU 179 HG2 -0.01 0.07 -0.10 -0.04 2.34 2.25 1zmwA1 GLU 179 HG3 -0.04 -0.00 -0.03 -0.04 2.34 2.23 1zmwA1 ASN 180 H -0.07 0.24 -0.73 -0.55 8.53 7.43 1zmwA1 ASN 180 HA -0.02 0.13 0.56 -0.75 4.76 4.67 1zmwA1 ASN 180 HB2 -0.14 0.10 0.09 -0.04 2.88 2.88 1zmwA1 ASN 180 HB3 -0.10 -0.03 0.13 -0.04 2.79 2.75 1zmwA1 ASN 180 HD21 0.03 0.04 -0.12 -0.04 7.03 6.94 1zmwA1 ASN 180 HD22 0.01 0.05 -0.17 -0.04 7.74 7.58 1zmwA1 LEU 181 H -0.02 0.52 -0.08 -0.55 8.37 8.24 1zmwA1 LEU 181 HA -0.03 0.17 0.94 -0.75 4.35 4.68 1zmwA1 LEU 181 HB2 0.01 -0.14 0.26 -0.04 1.64 1.73 1zmwA1 LEU 181 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 1zmwA1 LEU 181 HG -0.05 0.08 0.02 -0.04 1.64 1.64 1zmwA1 LEU 181 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 1zmwA1 LEU 181 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 1zmwA1 LEU 182 H -0.02 0.72 0.29 -0.55 8.37 8.82 1zmwA1 LEU 182 HA -0.01 0.14 0.70 -0.75 4.35 4.43 1zmwA1 LEU 182 HB2 -0.03 0.08 -0.04 -0.04 1.64 1.62 1zmwA1 LEU 182 HB3 -0.04 -0.03 0.00 -0.04 1.64 1.53 1zmwA1 LEU 182 HG -0.01 0.01 -0.18 -0.04 1.64 1.42 1zmwA1 LEU 182 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1zmwA1 LEU 182 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.58 1zmwA1 LEU 183 H -0.03 0.36 0.07 -0.55 8.37 8.22 1zmwA1 LEU 183 HA -0.03 0.40 0.91 -0.75 4.35 4.87 1zmwA1 LEU 183 HB2 -0.01 0.07 -0.14 -0.04 1.64 1.53 1zmwA1 LEU 183 HB3 -0.02 0.00 -0.10 -0.04 1.64 1.49 1zmwA1 LEU 183 HG -0.01 -0.08 -0.50 -0.04 1.64 1.01 1zmwA1 LEU 183 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 1zmwA1 LEU 183 HD23 -0.07 0.04 -0.30 -0.04 0.89 0.52 1zmwA1 ASP 184 H -0.03 0.43 0.10 -0.55 8.40 8.36 1zmwA1 ASP 184 HA -0.08 0.01 0.83 -0.75 4.63 4.63 1zmwA1 ASP 184 HB2 -0.01 -0.02 0.20 -0.04 2.71 2.84 1zmwA1 ASP 184 HB3 -0.01 0.15 -0.02 -0.04 2.70 2.78 1zmwA1 ALA 185 H -0.03 0.18 0.17 -0.55 8.40 8.17 1zmwA1 ALA 185 HA -0.01 0.13 0.36 -0.75 4.34 4.06 1zmwA1 ALA 185 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1zmwA1 ASP 186 H 0.00 0.04 -0.18 -0.55 8.40 7.71 1zmwA1 ASP 186 HA 0.01 0.21 0.62 -0.75 4.63 4.71 1zmwA1 ASP 186 HB2 0.00 -0.03 -0.01 -0.04 2.71 2.62 1zmwA1 ASP 186 HB3 0.00 0.06 0.14 -0.04 2.70 2.86 1zmwA1 MET 187 H -0.01 0.42 -0.72 -0.55 8.47 7.62 1zmwA1 MET 187 HA -0.02 0.09 0.19 -0.75 4.52 4.03 1zmwA1 MET 187 HB2 -0.01 0.33 -0.34 -0.04 2.15 2.09 1zmwA1 MET 187 HB3 -0.04 -0.05 0.13 -0.04 2.03 2.03 1zmwA1 MET 187 HG2 0.02 0.10 -0.20 -0.04 2.63 2.50 1zmwA1 MET 187 HG3 0.02 -0.02 -0.15 -0.04 2.56 2.37 1zmwA1 MET 187 HE3 -0.08 -0.01 -0.03 -0.04 2.10 1.94 1zmwA1 ASN 188 H -0.02 -0.12 -0.21 -0.55 8.53 7.63 1zmwA1 ASN 188 HA -0.02 0.16 0.65 -0.75 4.76 4.79 1zmwA1 ASN 188 HB2 -0.01 -0.14 -0.01 -0.04 2.88 2.68 1zmwA1 ASN 188 HB3 -0.01 0.16 0.02 -0.04 2.79 2.92 1zmwA1 ASN 188 HD21 -0.00 0.03 -0.06 -0.04 7.03 6.96 1zmwA1 ASN 188 HD22 0.00 -0.09 -0.05 -0.04 7.74 7.56 1zmwA1 ILE 189 H -0.02 0.10 0.15 -0.55 8.25 7.93 1zmwA1 ILE 189 HA -0.03 0.19 0.51 -0.75 4.18 4.10 1zmwA1 ILE 189 HB -0.03 -0.05 0.11 -0.04 1.89 1.87 1zmwA1 ILE 189 HG12 -0.02 -0.04 0.12 -0.04 1.49 1.51 1zmwA1 ILE 189 HG13 -0.02 0.11 0.08 -0.04 1.21 1.34 1zmwA1 ILE 189 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.66 1zmwA1 ILE 189 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 1zmwA1 LYS 190 H -0.03 0.82 0.22 -0.55 8.42 8.88 1zmwA1 LYS 190 HA -0.01 0.16 0.19 -0.75 4.32 3.91 1zmwA1 LYS 190 HB2 -0.03 -0.11 -0.22 -0.04 1.87 1.47 1zmwA1 LYS 190 HB3 -0.01 -0.03 -0.26 -0.04 1.79 1.45 1zmwA1 LYS 190 HG2 -0.01 0.05 -0.59 -0.04 1.46 0.87 1zmwA1 LYS 190 HG3 -0.02 -0.13 -0.29 -0.04 1.46 0.98 1zmwA1 LYS 190 HD2 0.02 -0.08 -0.25 -0.04 1.69 1.33 1zmwA1 LYS 190 HD3 0.01 0.19 -0.06 -0.04 1.68 1.77 1zmwA1 LYS 190 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.82 1zmwA1 LYS 190 HE3 0.04 -0.14 -0.09 -0.04 2.99 2.76 1zmwA1 ILE 191 H -0.02 0.40 0.09 -0.55 8.25 8.16 1zmwA1 ILE 191 HA -0.03 0.28 0.98 -0.75 4.18 4.65 1zmwA1 ILE 191 HB -0.04 -0.02 0.25 -0.04 1.89 2.04 1zmwA1 ILE 191 HG12 -0.07 0.00 0.00 -0.04 1.49 1.38 1zmwA1 ILE 191 HG13 -0.07 0.14 -0.02 -0.04 1.21 1.22 1zmwA1 ILE 191 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.78 1zmwA1 ILE 191 HD13 -0.12 -0.03 -0.00 -0.04 0.88 0.69 1zmwA1 ALA 192 H -0.01 0.63 0.25 -0.55 8.40 8.72 1zmwA1 ALA 192 HA 0.00 0.13 0.34 -0.75 4.34 4.06 1zmwA1 ALA 192 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1zmwA1 LEU 206 HA 0.02 -0.12 0.26 -0.75 4.35 3.76 1zmwA1 LEU 206 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 1zmwA1 LEU 206 HB3 -0.01 -0.00 0.12 -0.04 1.64 1.71 1zmwA1 LEU 206 HG -0.02 0.02 -0.37 -0.04 1.64 1.22 1zmwA1 LEU 206 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.86 1zmwA1 LEU 206 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 1zmwA1 ASP 207 H 0.02 0.05 0.17 -0.55 8.40 8.09 1zmwA1 ASP 207 HA -0.06 0.28 0.93 -0.75 4.63 5.02 1zmwA1 ASP 207 HB2 -0.10 -0.14 0.22 -0.04 2.71 2.64 1zmwA1 ASP 207 HB3 0.00 0.15 -0.07 -0.04 2.70 2.74 1zmwA1 ALA 208 H -0.29 0.17 0.17 -0.55 8.40 7.90 1zmwA1 ALA 208 HA -0.17 0.15 0.46 -0.75 4.34 4.02 1zmwA1 ALA 208 HB3 -0.41 0.02 0.14 -0.04 1.41 1.12 1zmwA1 PHE 209 H -0.12 -0.03 -0.56 -0.55 8.34 7.07 1zmwA1 PHE 209 HA 0.05 0.28 0.83 -0.75 4.62 5.02 1zmwA1 PHE 209 HB2 0.03 -0.01 0.00 -0.04 3.15 3.13 1zmwA1 PHE 209 HB3 0.04 0.00 0.08 -0.04 3.06 3.15 1zmwA1 PHE 209 HD2 0.02 0.04 -0.06 -0.04 7.28 7.24 1zmwA1 PHE 209 HE2 0.00 0.03 -0.04 -0.04 7.38 7.34 1zmwA1 PHE 209 HZ 0.01 0.02 -0.03 -0.04 7.32 7.27 1zmwA1 CYS 210 H 0.07 0.30 -0.00 -0.55 8.50 8.33 1zmwA1 CYS 210 HA 0.13 0.01 0.44 -0.75 4.58 4.40 1zmwA1 CYS 210 HB2 0.05 0.08 0.09 -0.04 2.97 3.16 1zmwA1 CYS 210 HB3 0.09 0.02 0.04 -0.04 2.97 3.07 1zmwA1 GLY 211 H 0.16 0.12 0.18 -0.55 8.43 8.35 1zmwA1 GLY 211 HA2 0.23 0.00 0.36 -0.51 4.01 4.10 1zmwA1 GLY 211 HA3 0.24 0.04 0.35 -0.51 4.01 4.13 1zmwA1 ALA 212 H 0.19 0.38 -0.78 -0.55 8.40 7.65 1zmwA1 ALA 212 HA 0.25 0.02 0.19 -0.75 4.34 4.04 1zmwA1 ALA 212 HB3 0.19 0.04 0.03 -0.04 1.41 1.63 1zmwA1 PRO 213 HA 0.20 0.08 0.32 -0.51 4.44 4.53 1zmwA1 PRO 213 HB2 0.15 0.02 -0.03 -0.04 2.28 2.39 1zmwA1 PRO 213 HB3 0.24 0.01 0.02 -0.04 2.02 2.25 1zmwA1 PRO 213 HG2 0.12 -0.04 0.02 -0.04 2.03 2.09 1zmwA1 PRO 213 HG3 0.14 0.03 0.03 -0.04 2.03 2.19 1zmwA1 PRO 213 HD2 0.16 0.04 0.01 -0.04 3.68 3.85 1zmwA1 PRO 213 HD3 0.20 0.27 0.19 -0.04 3.65 4.26 1zmwA1 PRO 214 HA 0.11 0.09 0.32 -0.51 4.44 4.45 1zmwA1 PRO 214 HB2 -0.24 0.02 -0.01 -0.04 2.28 2.02 1zmwA1 PRO 214 HB3 -0.07 0.16 0.15 -0.04 2.02 2.23 1zmwA1 PRO 214 HG2 0.09 -0.02 0.01 -0.04 2.03 2.07 1zmwA1 PRO 214 HG3 0.07 -0.04 0.04 -0.04 2.03 2.07 1zmwA1 PRO 214 HD2 0.23 0.36 -0.66 -0.04 3.68 3.58 1zmwA1 PRO 214 HD3 0.15 -0.02 -0.09 -0.04 3.65 3.66 1zmwA1 TYR 215 H 0.34 0.33 -0.46 -0.55 8.29 7.94 1zmwA1 TYR 215 HA 0.25 0.08 0.68 -0.75 4.56 4.82 1zmwA1 TYR 215 HB2 0.16 0.10 0.06 -0.04 3.06 3.33 1zmwA1 TYR 215 HB3 0.17 -0.00 0.11 -0.04 2.98 3.21 1zmwA1 TYR 215 HD2 0.10 0.17 0.02 -0.04 7.15 7.40 1zmwA1 TYR 215 HE2 0.06 0.01 -0.08 -0.04 6.85 6.80 1zmwA1 ALA 216 H 0.27 0.71 -0.10 -0.55 8.40 8.75 1zmwA1 ALA 216 HA 0.27 -0.04 0.43 -0.75 4.34 4.24 1zmwA1 ALA 216 HB3 0.07 -0.02 0.07 -0.04 1.41 1.48 1zmwA1 ALA 217 H 0.22 0.03 0.22 -0.55 8.40 8.33 1zmwA1 ALA 217 HA -1.71 0.26 0.62 -0.75 4.34 2.76 1zmwA1 ALA 217 HB3 -0.29 0.01 0.16 -0.04 1.41 1.25 1zmwA1 PRO 218 HA -0.08 0.07 0.04 -0.51 4.44 3.96 1zmwA1 PRO 218 HB2 -0.22 -0.00 -0.05 -0.04 2.28 1.97 1zmwA1 PRO 218 HB3 -0.37 0.15 -0.07 -0.04 2.02 1.68 1zmwA1 PRO 218 HG2 -0.44 0.18 0.14 -0.04 2.03 1.87 1zmwA1 PRO 218 HG3 -0.93 0.12 0.05 -0.04 2.03 1.23 1zmwA1 PRO 218 HD2 -0.94 0.08 0.17 -0.04 3.68 2.96 1zmwA1 PRO 218 HD3 -3.06 0.22 0.19 -0.04 3.65 0.96 1zmwA1 GLU 219 H -0.20 0.16 -0.31 -0.55 8.60 7.71 1zmwA1 GLU 219 HA -0.04 0.05 0.21 -0.75 4.29 3.75 1zmwA1 GLU 219 HB2 -0.00 0.06 -0.01 -0.04 2.09 2.10 1zmwA1 GLU 219 HB3 -0.06 0.02 0.09 -0.04 1.99 1.99 1zmwA1 GLU 219 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.19 1zmwA1 GLU 219 HG3 -0.08 0.10 0.01 -0.04 2.34 2.33 1zmwA1 LEU 220 H 0.01 0.46 -0.36 -0.55 8.37 7.93 1zmwA1 LEU 220 HA -0.21 0.07 0.37 -0.75 4.35 3.83 1zmwA1 LEU 220 HB2 -0.47 -0.01 0.10 -0.04 1.64 1.22 1zmwA1 LEU 220 HB3 -0.86 0.06 -0.01 -0.04 1.64 0.78 1zmwA1 LEU 220 HG -0.64 -0.02 -0.09 -0.04 1.64 0.84 1zmwA1 LEU 220 HD13 -0.84 -0.00 0.03 -0.04 0.93 0.08 1zmwA1 LEU 220 HD23 -0.73 -0.01 -0.05 -0.04 0.89 0.06 1zmwA1 PHE 221 H -0.08 0.52 -0.24 -0.55 8.34 8.00 1zmwA1 PHE 221 HA -0.07 0.08 0.51 -0.75 4.62 4.38 1zmwA1 PHE 221 HB2 -0.10 0.15 0.05 -0.04 3.15 3.21 1zmwA1 PHE 221 HB3 -0.07 -0.06 0.12 -0.04 3.06 3.01 1zmwA1 PHE 221 HD2 -0.10 0.03 -0.06 -0.04 7.28 7.11 1zmwA1 PHE 221 HE2 -0.06 0.04 -0.12 -0.04 7.38 7.19 1zmwA1 PHE 221 HZ -0.03 -0.03 -0.09 -0.04 7.32 7.14 1zmwA1 GLN 222 H -0.01 0.39 -0.54 -0.55 8.47 7.77 1zmwA1 GLN 222 HA 0.02 0.20 0.86 -0.75 4.36 4.69 1zmwA1 GLN 222 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.15 1zmwA1 GLN 222 HB3 -0.01 -0.04 0.16 -0.04 2.02 2.09 1zmwA1 GLN 222 HG2 -0.00 -0.01 -0.04 -0.04 2.40 2.31 1zmwA1 GLN 222 HG3 0.02 0.04 -0.24 -0.04 2.39 2.17 1zmwA1 GLN 222 HE21 -0.07 0.01 -0.10 -0.04 6.97 6.77 1zmwA1 GLN 222 HE22 -0.05 0.04 -0.08 -0.04 7.69 7.56 1zmwA1 GLY 223 H -0.03 0.28 -0.18 -0.55 8.43 7.95 1zmwA1 GLY 223 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1zmwA1 GLY 223 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 1zmwA1 LYS 224 H -0.01 0.12 -0.48 -0.55 8.42 7.49 1zmwA1 LYS 224 HA -0.00 0.06 0.59 -0.75 4.32 4.21 1zmwA1 LYS 224 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 1zmwA1 LYS 224 HB3 -0.01 -0.09 0.12 -0.04 1.79 1.78 1zmwA1 LYS 224 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.42 1zmwA1 LYS 224 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.38 1zmwA1 LYS 224 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.59 1zmwA1 LYS 224 HD3 -0.01 0.05 -0.27 -0.04 1.68 1.41 1zmwA1 LYS 224 HE2 -0.01 0.24 0.01 -0.04 2.99 3.19 1zmwA1 LYS 224 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 1zmwA1 LYS 225 H 0.00 0.05 0.14 -0.55 8.42 8.06 1zmwA1 LYS 225 HA 0.03 0.09 0.40 -0.75 4.32 4.09 1zmwA1 LYS 225 HB2 0.00 0.01 0.16 -0.04 1.87 2.01 1zmwA1 LYS 225 HB3 0.00 -0.08 0.01 -0.04 1.79 1.67 1zmwA1 LYS 225 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 1zmwA1 LYS 225 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1zmwA1 LYS 225 HD2 0.00 -0.00 0.04 -0.04 1.69 1.68 1zmwA1 LYS 225 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1zmwA1 LYS 225 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1zmwA1 LYS 225 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1zmwA1 TYR 226 H 0.09 0.18 -0.03 -0.55 8.29 7.98 1zmwA1 TYR 226 HA -0.04 0.09 0.76 -0.75 4.56 4.62 1zmwA1 TYR 226 HB2 -0.07 0.16 -0.16 -0.04 3.06 2.95 1zmwA1 TYR 226 HB3 -0.04 0.00 0.19 -0.04 2.98 3.09 1zmwA1 TYR 226 HD2 -0.07 0.01 -0.05 -0.04 7.15 7.00 1zmwA1 TYR 226 HE2 -0.07 0.19 0.10 -0.04 6.85 7.02 1zmwA1 ASP 227 H -0.06 -0.06 -0.00 -0.55 8.40 7.73 1zmwA1 ASP 227 HA -0.00 0.22 0.61 -0.75 4.63 4.70 1zmwA1 ASP 227 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 1zmwA1 ASP 227 HB3 0.04 0.13 -0.08 -0.04 2.70 2.74 1zmwA1 GLY 228 H -0.09 -0.07 0.10 -0.55 8.43 7.82 1zmwA1 GLY 228 HA2 -0.05 0.24 0.48 -0.51 4.01 4.18 1zmwA1 GLY 228 HA3 -0.07 -0.01 0.35 -0.51 4.01 3.77 1zmwA1 PRO 229 HA -0.21 0.04 0.67 -0.51 4.44 4.43 1zmwA1 PRO 229 HB2 -0.68 0.01 0.03 -0.04 2.28 1.59 1zmwA1 PRO 229 HB3 -0.82 0.13 0.15 -0.04 2.02 1.44 1zmwA1 PRO 229 HG2 -0.15 0.01 0.10 -0.04 2.03 1.95 1zmwA1 PRO 229 HG3 -0.18 0.14 0.10 -0.04 2.03 2.06 1zmwA1 PRO 229 HD2 -0.07 0.06 0.27 -0.04 3.68 3.90 1zmwA1 PRO 229 HD3 -0.08 0.25 0.17 -0.04 3.65 3.95 1zmwA1 GLU 230 H -0.07 0.12 -0.24 -0.55 8.60 7.86 1zmwA1 GLU 230 HA 0.05 0.12 0.44 -0.75 4.29 4.15 1zmwA1 GLU 230 HB2 0.05 0.17 0.13 -0.04 2.09 2.39 1zmwA1 GLU 230 HB3 0.00 0.09 0.07 -0.04 1.99 2.11 1zmwA1 GLU 230 HG2 -0.05 -0.05 -0.12 -0.04 2.34 2.08 1zmwA1 GLU 230 HG3 -0.01 0.06 -0.08 -0.04 2.34 2.27 1zmwA1 VAL 231 H -0.07 0.27 -0.51 -0.55 8.24 7.37 1zmwA1 VAL 231 HA -0.07 0.10 0.58 -0.75 4.13 3.99 1zmwA1 VAL 231 HB -0.22 0.25 0.04 -0.04 2.12 2.16 1zmwA1 VAL 231 HG13 -0.15 -0.01 -0.14 -0.04 0.97 0.64 1zmwA1 VAL 231 HG23 -0.84 -0.02 0.01 -0.04 0.95 0.07 1zmwA1 ASP 232 H 0.08 0.24 -0.09 -0.55 8.40 8.08 1zmwA1 ASP 232 HA 0.15 0.01 0.46 -0.75 4.63 4.50 1zmwA1 ASP 232 HB2 0.32 0.25 0.24 -0.04 2.71 3.47 1zmwA1 ASP 232 HB3 0.20 0.02 0.02 -0.04 2.70 2.89 1zmwA1 VAL 233 H 0.19 0.37 -0.16 -0.55 8.24 8.09 1zmwA1 VAL 233 HA 0.33 -0.05 0.40 -0.75 4.13 4.06 1zmwA1 VAL 233 HB 0.20 0.20 0.16 -0.04 2.12 2.64 1zmwA1 VAL 233 HG13 0.24 0.04 -0.00 -0.04 0.97 1.21 1zmwA1 VAL 233 HG23 0.16 0.07 0.03 -0.04 0.95 1.17 1zmwA1 TRP 234 H 0.34 0.36 -0.29 -0.55 7.97 7.84 1zmwA1 TRP 234 HA 0.15 0.18 0.44 -0.75 4.62 4.64 1zmwA1 TRP 234 HB2 0.07 0.08 0.16 -0.04 3.23 3.50 1zmwA1 TRP 234 HB3 0.05 0.02 0.22 -0.04 3.23 3.48 1zmwA1 TRP 234 HD1 0.11 0.11 -0.45 -0.04 7.22 6.95 1zmwA1 TRP 234 HE1 0.03 0.16 -0.20 -0.04 10.20 10.15 1zmwA1 TRP 234 HE3 0.07 0.15 -0.01 -0.04 7.59 7.76 1zmwA1 TRP 234 HZ2 -0.69 0.01 -0.03 -0.04 7.44 6.68 1zmwA1 TRP 234 HZ3 0.05 -0.09 -0.63 -0.04 7.13 6.42 1zmwA1 TRP 234 HH2 -0.14 0.09 -0.04 -0.04 7.19 7.05 1zmwA1 SER 235 H 0.33 0.34 -0.07 -0.55 8.46 8.52 1zmwA1 SER 235 HA 0.27 0.08 0.39 -0.75 4.49 4.47 1zmwA1 SER 235 HB2 0.15 -0.03 0.10 -0.04 3.95 4.13 1zmwA1 SER 235 HB3 0.23 -0.05 -0.05 -0.04 3.93 4.02 1zmwA1 LEU 236 H 0.07 0.75 -0.11 -0.55 8.37 8.54 1zmwA1 LEU 236 HA -0.01 -0.06 0.45 -0.75 4.35 3.98 1zmwA1 LEU 236 HB2 0.02 0.16 0.11 -0.04 1.64 1.89 1zmwA1 LEU 236 HB3 -0.39 -0.01 -0.07 -0.04 1.64 1.13 1zmwA1 LEU 236 HG -0.22 -0.02 -0.07 -0.04 1.64 1.29 1zmwA1 LEU 236 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 1zmwA1 LEU 236 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 1zmwA1 GLY 237 H -0.29 0.59 -0.18 -0.55 8.43 8.00 1zmwA1 GLY 237 HA2 -0.63 -0.07 0.46 -0.51 4.01 3.27 1zmwA1 GLY 237 HA3 -0.34 0.17 0.25 -0.51 4.01 3.59 1zmwA1 VAL 238 H -0.22 0.40 -0.22 -0.55 8.24 7.66 1zmwA1 VAL 238 HA -0.26 -0.01 0.37 -0.75 4.13 3.48 1zmwA1 VAL 238 HB 0.05 0.12 0.15 -0.04 2.12 2.39 1zmwA1 VAL 238 HG13 -0.46 -0.03 -0.13 -0.04 0.97 0.31 1zmwA1 VAL 238 HG23 -0.10 0.07 0.01 -0.04 0.95 0.89 1zmwA1 ILE 239 H 0.03 0.66 -0.06 -0.55 8.25 8.33 1zmwA1 ILE 239 HA 0.11 -0.06 0.40 -0.75 4.18 3.87 1zmwA1 ILE 239 HB 0.13 0.10 0.16 -0.04 1.89 2.24 1zmwA1 ILE 239 HG12 0.11 -0.08 -0.12 -0.04 1.49 1.35 1zmwA1 ILE 239 HG13 0.26 0.08 -0.07 -0.04 1.21 1.43 1zmwA1 ILE 239 HG23 0.15 -0.02 -0.15 -0.04 0.93 0.87 1zmwA1 ILE 239 HD13 0.01 -0.03 -0.22 -0.04 0.88 0.60 1zmwA1 LEU 240 H -0.27 0.85 -0.05 -0.55 8.37 8.36 1zmwA1 LEU 240 HA -0.77 -0.07 0.31 -0.75 4.35 3.07 1zmwA1 LEU 240 HB2 -0.83 0.16 0.13 -0.04 1.64 1.06 1zmwA1 LEU 240 HB3 -0.54 0.06 0.03 -0.04 1.64 1.14 1zmwA1 LEU 240 HG -1.70 0.00 -0.05 -0.04 1.64 -0.15 1zmwA1 LEU 240 HD13 -0.62 -0.02 -0.11 -0.04 0.93 0.15 1zmwA1 LEU 240 HD23 -1.08 -0.03 -0.06 -0.04 0.89 -0.31 1zmwA1 TYR 241 H -0.23 0.60 -0.16 -0.55 8.29 7.96 1zmwA1 TYR 241 HA -0.32 -0.07 0.38 -0.75 4.56 3.80 1zmwA1 TYR 241 HB2 -0.47 0.03 0.12 -0.04 3.06 2.70 1zmwA1 TYR 241 HB3 -0.35 0.11 0.18 -0.04 2.98 2.88 1zmwA1 TYR 241 HD2 -0.42 0.10 -0.14 -0.04 7.15 6.65 1zmwA1 TYR 241 HE2 -0.14 0.05 -0.23 -0.04 6.85 6.49 1zmwA1 THR 242 H -0.03 0.65 -0.04 -0.55 8.28 8.30 1zmwA1 THR 242 HA -0.01 0.17 0.51 -0.75 4.39 4.31 1zmwA1 THR 242 HB -0.03 -0.10 -0.11 -0.04 4.32 4.04 1zmwA1 THR 242 HG23 -0.03 0.06 -0.23 -0.04 1.22 0.98 1zmwA1 LEU 243 H -0.07 0.61 -0.00 -0.55 8.37 8.36 1zmwA1 LEU 243 HA -0.03 -0.01 0.44 -0.75 4.35 3.99 1zmwA1 LEU 243 HB2 -0.14 0.23 0.16 -0.04 1.64 1.85 1zmwA1 LEU 243 HB3 -0.02 -0.11 0.03 -0.04 1.64 1.50 1zmwA1 LEU 243 HG -0.00 0.15 -0.03 -0.04 1.64 1.72 1zmwA1 LEU 243 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1zmwA1 LEU 243 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1zmwA1 VAL 244 H -0.21 0.47 -0.24 -0.55 8.24 7.71 1zmwA1 VAL 244 HA -0.06 0.21 0.52 -0.75 4.13 4.05 1zmwA1 VAL 244 HB -0.07 -0.10 0.07 -0.04 2.12 1.98 1zmwA1 VAL 244 HG13 -0.14 0.03 -0.06 -0.04 0.97 0.75 1zmwA1 VAL 244 HG23 -0.35 0.03 -0.06 -0.04 0.95 0.53 1zmwA1 SER 245 H -0.21 0.36 -0.03 -0.55 8.46 8.02 1zmwA1 SER 245 HA 0.04 0.11 0.91 -0.75 4.49 4.80 1zmwA1 SER 245 HB2 -0.27 -0.10 0.06 -0.04 3.95 3.61 1zmwA1 SER 245 HB3 -0.77 0.00 0.06 -0.04 3.93 3.18 1zmwA1 GLY 246 H -0.09 0.77 0.20 -0.55 8.43 8.77 1zmwA1 GLY 246 HA2 -0.03 0.05 0.26 -0.51 4.01 3.78 1zmwA1 GLY 246 HA3 -0.03 -0.03 0.39 -0.51 4.01 3.83 1zmwA1 SER 247 H -0.02 0.30 -0.07 -0.55 8.46 8.13 1zmwA1 SER 247 HA -0.05 0.03 0.22 -0.75 4.49 3.93 1zmwA1 SER 247 HB2 -0.00 -0.10 0.08 -0.04 3.95 3.88 1zmwA1 SER 247 HB3 -0.00 0.16 0.03 -0.04 3.93 4.07 1zmwA1 LEU 248 H -0.05 0.09 0.05 -0.55 8.37 7.91 1zmwA1 LEU 248 HA -0.11 0.17 0.43 -0.75 4.35 4.09 1zmwA1 LEU 248 HB2 -0.09 -0.04 -0.07 -0.04 1.64 1.40 1zmwA1 LEU 248 HB3 -0.17 0.12 0.02 -0.04 1.64 1.56 1zmwA1 LEU 248 HG -0.10 -0.08 -0.04 -0.04 1.64 1.38 1zmwA1 LEU 248 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 1zmwA1 LEU 248 HD23 -0.22 0.01 -0.07 -0.04 0.89 0.58 1zmwA1 PRO 249 HA -0.99 0.09 0.49 -0.51 4.44 3.53 1zmwA1 PRO 249 HB2 -1.66 0.06 -0.06 -0.04 2.28 0.58 1zmwA1 PRO 249 HB3 -2.54 0.02 0.05 -0.04 2.02 -0.49 1zmwA1 PRO 249 HG2 -0.67 0.09 0.03 -0.04 2.03 1.43 1zmwA1 PRO 249 HG3 -0.75 0.04 0.04 -0.04 2.03 1.32 1zmwA1 PRO 249 HD2 -0.33 0.10 0.20 -0.04 3.68 3.60 1zmwA1 PRO 249 HD3 -0.35 0.17 0.20 -0.04 3.65 3.62 1zmwA1 PHE 250 H -0.24 0.19 -0.17 -0.55 8.34 7.57 1zmwA1 PHE 250 HA -0.06 0.16 0.83 -0.75 4.62 4.80 1zmwA1 PHE 250 HB2 0.00 0.07 0.09 -0.04 3.15 3.27 1zmwA1 PHE 250 HB3 0.02 -0.02 -0.07 -0.04 3.06 2.95 1zmwA1 PHE 250 HD2 0.01 0.01 -0.14 -0.04 7.28 7.12 1zmwA1 PHE 250 HE2 -0.13 0.01 -0.37 -0.04 7.38 6.85 1zmwA1 PHE 250 HZ 0.16 0.17 -0.20 -0.04 7.32 7.41 1zmwA1 ASP 251 H 0.07 0.33 0.13 -0.55 8.40 8.37 1zmwA1 ASP 251 HA 0.04 0.12 0.65 -0.75 4.63 4.69 1zmwA1 ASP 251 HB2 -0.02 0.05 -0.27 -0.04 2.71 2.43 1zmwA1 ASP 251 HB3 0.01 -0.01 -0.13 -0.04 2.70 2.53 1zmwA1 GLY 252 H 0.03 0.36 0.18 -0.55 8.43 8.45 1zmwA1 GLY 252 HA2 0.01 0.10 0.19 -0.51 4.01 3.81 1zmwA1 GLY 252 HA3 0.01 -0.01 0.45 -0.51 4.01 3.95 1zmwA1 GLN 253 H 0.01 0.15 0.14 -0.55 8.47 8.22 1zmwA1 GLN 253 HA 0.02 0.21 0.72 -0.75 4.36 4.55 1zmwA1 GLN 253 HB2 0.01 -0.03 0.13 -0.04 2.15 2.22 1zmwA1 GLN 253 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1zmwA1 GLN 253 HG2 0.01 0.04 0.05 -0.04 2.40 2.46 1zmwA1 GLN 253 HG3 0.02 0.02 -0.04 -0.04 2.39 2.34 1zmwA1 GLN 253 HE21 0.01 0.05 0.01 -0.04 6.97 7.00 1zmwA1 GLN 253 HE22 0.01 -0.13 0.06 -0.04 7.69 7.59 1zmwA1 ASN 254 H 0.00 0.09 -0.11 -0.55 8.53 7.96 1zmwA1 ASN 254 HA 0.02 0.22 0.41 -0.75 4.76 4.66 1zmwA1 ASN 254 HB2 -0.00 -0.10 0.14 -0.04 2.88 2.88 1zmwA1 ASN 254 HB3 0.00 0.24 0.04 -0.04 2.79 3.03 1zmwA1 ASN 254 HD21 -0.00 0.05 -0.07 -0.04 7.03 6.96 1zmwA1 ASN 254 HD22 0.00 0.15 -0.15 -0.04 7.74 7.70 1zmwA1 LEU 255 H 0.00 0.23 0.11 -0.55 8.37 8.17 1zmwA1 LEU 255 HA 0.00 0.12 0.37 -0.75 4.35 4.08 1zmwA1 LEU 255 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.71 1zmwA1 LEU 255 HB3 0.02 0.09 -0.00 -0.04 1.64 1.71 1zmwA1 LEU 255 HG -0.01 0.03 0.05 -0.04 1.64 1.67 1zmwA1 LEU 255 HD13 0.08 0.03 -0.00 -0.04 0.93 0.99 1zmwA1 LEU 255 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 1zmwA1 LYS 256 H -0.03 0.09 -0.16 -0.55 8.42 7.76 1zmwA1 LYS 256 HA -0.07 0.12 0.19 -0.75 4.32 3.81 1zmwA1 LYS 256 HB2 -0.03 0.03 0.07 -0.04 1.87 1.90 1zmwA1 LYS 256 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 1zmwA1 LYS 256 HG2 -0.05 0.01 -0.15 -0.04 1.46 1.23 1zmwA1 LYS 256 HG3 -0.04 0.04 0.00 -0.04 1.46 1.43 1zmwA1 LYS 256 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 1zmwA1 LYS 256 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.52 1zmwA1 LYS 256 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1zmwA1 LYS 256 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 1zmwA1 GLU 257 H -0.03 0.01 -0.25 -0.55 8.60 7.78 1zmwA1 GLU 257 HA -0.04 0.10 0.39 -0.75 4.29 3.99 1zmwA1 GLU 257 HB2 -0.01 -0.07 0.13 -0.04 2.09 2.09 1zmwA1 GLU 257 HB3 -0.01 -0.06 0.14 -0.04 1.99 2.02 1zmwA1 GLU 257 HG2 -0.01 0.11 0.09 -0.04 2.34 2.49 1zmwA1 GLU 257 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 1zmwA1 LEU 258 H -0.05 0.46 -0.15 -0.55 8.37 8.09 1zmwA1 LEU 258 HA -0.02 0.09 0.07 -0.75 4.35 3.74 1zmwA1 LEU 258 HB2 -0.00 -0.03 -0.09 -0.04 1.64 1.48 1zmwA1 LEU 258 HB3 -0.08 0.07 0.04 -0.04 1.64 1.64 1zmwA1 LEU 258 HG 0.07 -0.06 -0.21 -0.04 1.64 1.39 1zmwA1 LEU 258 HD13 0.03 0.03 -0.39 -0.04 0.93 0.56 1zmwA1 LEU 258 HD23 0.06 -0.02 -0.30 -0.04 0.89 0.59 1zmwA1 ARG 259 H -0.26 0.66 -0.17 -0.55 8.46 8.14 1zmwA1 ARG 259 HA -0.90 0.03 0.33 -0.75 4.34 3.05 1zmwA1 ARG 259 HB2 -0.79 -0.03 0.05 -0.04 1.90 1.09 1zmwA1 ARG 259 HB3 -0.31 0.07 0.09 -0.04 1.80 1.61 1zmwA1 ARG 259 HG2 -0.34 -0.01 -0.19 -0.04 1.67 1.09 1zmwA1 ARG 259 HG3 -1.06 -0.02 0.03 -0.04 1.67 0.58 1zmwA1 ARG 259 HD2 -0.00 0.11 0.02 -0.04 3.22 3.30 1zmwA1 ARG 259 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.06 1zmwA1 GLU 260 H -0.15 0.44 -0.16 -0.55 8.60 8.18 1zmwA1 GLU 260 HA -0.10 0.01 0.37 -0.75 4.29 3.81 1zmwA1 ARG 261 H -0.05 0.44 -0.09 -0.55 8.46 8.20 1zmwA1 ARG 261 HA 0.07 0.00 0.47 -0.75 4.34 4.13 1zmwA1 ARG 261 HB2 0.05 0.13 0.18 -0.04 1.90 2.22 1zmwA1 ARG 261 HB3 0.30 0.01 -0.00 -0.04 1.80 2.06 1zmwA1 ARG 261 HG2 0.12 -0.02 0.12 -0.04 1.67 1.85 1zmwA1 ARG 261 HG3 0.10 -0.03 0.10 -0.04 1.67 1.79 1zmwA1 ARG 261 HD2 0.02 -0.01 0.09 -0.04 3.22 3.28 1zmwA1 ARG 261 HD3 0.03 0.18 0.08 -0.04 3.22 3.47 1zmwA1 VAL 262 H -0.16 0.54 -0.07 -0.55 8.24 8.00 1zmwA1 VAL 262 HA -0.77 0.06 0.31 -0.75 4.13 2.97 1zmwA1 VAL 262 HB -0.29 -0.01 0.08 -0.04 2.12 1.86 1zmwA1 VAL 262 HG13 -0.23 0.00 -0.19 -0.04 0.97 0.51 1zmwA1 VAL 262 HG23 -0.08 0.05 -0.06 -0.04 0.95 0.82 1zmwA1 LEU 263 H -0.19 0.64 -0.08 -0.55 8.37 8.20 1zmwA1 LEU 263 HA -0.12 -0.01 0.38 -0.75 4.35 3.85 1zmwA1 LEU 263 HB2 -0.09 0.06 0.11 -0.04 1.64 1.67 1zmwA1 LEU 263 HB3 -0.06 -0.07 0.00 -0.04 1.64 1.48 1zmwA1 LEU 263 HG -0.19 0.11 0.06 -0.04 1.64 1.58 1zmwA1 LEU 263 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1zmwA1 LEU 263 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 1zmwA1 ARG 264 H -0.03 0.59 -0.12 -0.55 8.46 8.35 1zmwA1 ARG 264 HA 0.02 -0.02 0.59 -0.75 4.34 4.18 1zmwA1 GLY 265 H 0.02 0.44 -0.33 -0.55 8.43 8.01 1zmwA1 GLY 265 HA2 0.18 0.07 0.30 -0.51 4.01 4.05 1zmwA1 GLY 265 HA3 0.24 -0.05 0.14 -0.51 4.01 3.83 1zmwA1 LYS 266 H 0.22 0.05 -0.44 -0.55 8.42 7.69 1zmwA1 LYS 266 HA -0.01 0.14 0.76 -0.75 4.32 4.46 1zmwA1 LYS 266 HB2 -0.07 -0.03 0.06 -0.04 1.87 1.79 1zmwA1 LYS 266 HB3 0.03 0.11 -0.00 -0.04 1.79 1.89 1zmwA1 LYS 266 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.36 1zmwA1 LYS 266 HG3 0.01 -0.01 -0.18 -0.04 1.46 1.24 1zmwA1 LYS 266 HD2 -0.11 0.04 -0.15 -0.04 1.69 1.43 1zmwA1 LYS 266 HD3 -0.08 -0.00 -0.03 -0.04 1.68 1.53 1zmwA1 LYS 266 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1zmwA1 LYS 266 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1zmwA1 TYR 267 H -0.60 0.19 0.17 -0.55 8.29 7.49 1zmwA1 TYR 267 HA -0.23 0.18 0.84 -0.75 4.56 4.59 1zmwA1 TYR 267 HB2 -0.70 0.01 0.03 -0.04 3.06 2.36 1zmwA1 TYR 267 HB3 -0.92 0.09 -0.25 -0.04 2.98 1.85 1zmwA1 TYR 267 HD2 -0.04 0.17 -0.28 -0.04 7.15 6.96 1zmwA1 TYR 267 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.78 1zmwA1 ARG 268 H -0.03 0.18 0.12 -0.55 8.46 8.17 1zmwA1 ARG 268 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1zmwA1 ILE 269 H -0.02 0.09 0.16 -0.55 8.25 7.93 1zmwA1 ILE 269 HA 0.07 0.19 0.80 -0.75 4.18 4.48 1zmwA1 ILE 269 HB -0.04 -0.07 0.13 -0.04 1.89 1.87 1zmwA1 ILE 269 HG12 0.04 -0.01 0.02 -0.04 1.49 1.50 1zmwA1 ILE 269 HG13 -0.03 0.09 -0.01 -0.04 1.21 1.22 1zmwA1 ILE 269 HG23 -0.06 0.02 -0.11 -0.04 0.93 0.73 1zmwA1 ILE 269 HD13 -0.06 -0.02 0.02 -0.04 0.88 0.78 1zmwA1 PRO 270 HA -0.28 0.06 0.55 -0.51 4.44 4.26 1zmwA1 PRO 270 HB2 -1.47 -0.12 0.02 -0.04 2.28 0.68 1zmwA1 PRO 270 HB3 -0.79 0.06 0.09 -0.04 2.02 1.35 1zmwA1 PRO 270 HG2 -0.48 0.05 0.04 -0.04 2.03 1.59 1zmwA1 PRO 270 HG3 -0.27 0.10 0.01 -0.04 2.03 1.83 1zmwA1 PRO 270 HD2 -0.29 0.01 0.18 -0.04 3.68 3.53 1zmwA1 PRO 270 HD3 -0.09 0.41 0.27 -0.04 3.65 4.21 1zmwA1 PHE 271 H -0.18 0.13 0.17 -0.55 8.34 7.91 1zmwA1 PHE 271 HA -0.12 0.11 0.20 -0.75 4.62 4.05 1zmwA1 PHE 271 HB2 -0.04 0.01 0.09 -0.04 3.15 3.18 1zmwA1 PHE 271 HB3 -0.06 0.01 0.16 -0.04 3.06 3.13 1zmwA1 PHE 271 HD2 0.03 0.02 -0.21 -0.04 7.28 7.07 1zmwA1 PHE 271 HE2 0.12 0.01 -0.03 -0.04 7.38 7.44 1zmwA1 PHE 271 HZ 0.11 0.02 -0.01 -0.04 7.32 7.40 1zmwA1 TYR 272 H -1.66 0.02 -0.31 -0.55 8.29 5.79 1zmwA1 TYR 272 HA -0.03 0.09 0.40 -0.75 4.56 4.26 1zmwA1 TYR 272 HB2 -0.19 -0.03 0.05 -0.04 3.06 2.84 1zmwA1 TYR 272 HB3 -0.54 -0.02 0.05 -0.04 2.98 2.43 1zmwA1 TYR 272 HD2 -0.82 -0.05 -0.13 -0.04 7.15 6.11 1zmwA1 TYR 272 HE2 -0.28 0.11 0.03 -0.04 6.85 6.67 1zmwA1 MET 273 H -0.50 0.44 -0.32 -0.55 8.47 7.55 1zmwA1 MET 273 HA 0.01 -0.07 0.31 -0.75 4.52 4.01 1zmwA1 MET 273 HB2 -0.31 -0.00 0.08 -0.04 2.15 1.88 1zmwA1 MET 273 HB3 -0.18 0.09 0.05 -0.04 2.03 1.94 1zmwA1 MET 273 HG2 -0.11 0.28 -0.14 -0.04 2.63 2.62 1zmwA1 MET 273 HG3 -0.16 -0.11 0.03 -0.04 2.56 2.28 1zmwA1 MET 273 HE3 -0.41 0.01 -0.05 -0.04 2.10 1.61 1zmwA1 SER 274 H 0.05 0.03 0.23 -0.55 8.46 8.22 1zmwA1 SER 274 HA 0.05 0.19 0.57 -0.75 4.49 4.55 1zmwA1 SER 274 HB2 0.11 -0.05 0.22 -0.04 3.95 4.19 1zmwA1 SER 274 HB3 0.13 0.14 0.21 -0.04 3.93 4.36 1zmwA1 THR 275 H 0.04 0.20 0.20 -0.55 8.28 8.17 1zmwA1 THR 275 HA -0.00 0.20 0.62 -0.75 4.39 4.46 1zmwA1 THR 275 HB 0.02 0.06 0.08 -0.04 4.32 4.44 1zmwA1 THR 275 HG23 0.02 0.04 0.08 -0.04 1.22 1.31 1zmwA1 ASP 276 H 0.09 0.08 -0.07 -0.55 8.40 7.96 1zmwA1 ASP 276 HA 0.10 0.13 0.48 -0.75 4.63 4.58 1zmwA1 ASP 276 HB2 0.28 -0.05 0.12 -0.04 2.71 3.01 1zmwA1 ASP 276 HB3 0.45 0.02 -0.06 -0.04 2.70 3.07 1zmwA1 CYS 277 H 0.01 0.05 -0.24 -0.55 8.50 7.77 1zmwA1 CYS 277 HA -1.04 0.05 0.33 -0.75 4.58 3.17 1zmwA1 CYS 277 HB2 -0.41 -0.05 0.08 -0.04 2.97 2.56 1zmwA1 CYS 277 HB3 -0.22 0.15 0.08 -0.04 2.97 2.94 1zmwA1 GLU 278 H -0.10 0.36 -0.31 -0.55 8.60 8.00 1zmwA1 GLU 278 HA -0.07 0.06 0.38 -0.75 4.29 3.90 1zmwA1 GLU 278 HB2 -0.04 0.14 0.12 -0.04 2.09 2.27 1zmwA1 GLU 278 HB3 -0.01 0.05 0.05 -0.04 1.99 2.03 1zmwA1 GLU 278 HG2 0.07 -0.00 0.06 -0.04 2.34 2.43 1zmwA1 GLU 278 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 1zmwA1 ASN 279 H -0.03 0.47 -0.27 -0.55 8.53 8.16 1zmwA1 ASN 279 HA 0.01 0.06 0.39 -0.75 4.76 4.47 1zmwA1 ASN 279 HB2 0.02 0.00 0.11 -0.04 2.88 2.98 1zmwA1 ASN 279 HB3 0.01 -0.03 0.05 -0.04 2.79 2.78 1zmwA1 ASN 279 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.90 1zmwA1 ASN 279 HD22 0.04 -0.11 0.04 -0.04 7.74 7.66 1zmwA1 LEU 280 H -0.10 0.35 -0.36 -0.55 8.37 7.71 1zmwA1 LEU 280 HA -0.01 0.01 0.46 -0.75 4.35 4.06 1zmwA1 LEU 280 HB2 -0.23 0.02 0.17 -0.04 1.64 1.57 1zmwA1 LEU 280 HB3 -0.26 0.08 0.05 -0.04 1.64 1.47 1zmwA1 LEU 280 HG 0.17 -0.15 -0.00 -0.04 1.64 1.61 1zmwA1 LEU 280 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 1zmwA1 LEU 280 HD23 0.20 0.02 -0.02 -0.04 0.89 1.04 1zmwA1 LEU 281 H -0.13 0.54 -0.01 -0.55 8.37 8.22 1zmwA1 LEU 281 HA 0.05 -0.01 0.40 -0.75 4.35 4.03 1zmwA1 LEU 281 HB2 -0.03 0.12 0.16 -0.04 1.64 1.86 1zmwA1 LEU 281 HB3 -0.19 0.02 0.03 -0.04 1.64 1.45 1zmwA1 LEU 281 HG -0.30 -0.00 0.02 -0.04 1.64 1.32 1zmwA1 LEU 281 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.61 1zmwA1 LEU 281 HD23 -0.30 -0.03 0.02 -0.04 0.89 0.54 1zmwA1 LYS 282 H 0.04 0.41 -0.33 -0.55 8.42 7.99 1zmwA1 LYS 282 HA 0.10 0.09 0.24 -0.75 4.32 3.99 1zmwA1 LYS 282 HB2 0.03 0.03 0.04 -0.04 1.87 1.93 1zmwA1 LYS 282 HB3 0.06 -0.02 0.09 -0.04 1.79 1.87 1zmwA1 LYS 282 HG2 0.09 -0.00 0.02 -0.04 1.46 1.53 1zmwA1 LYS 282 HG3 0.09 0.20 0.09 -0.04 1.46 1.79 1zmwA1 LYS 282 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.56 1zmwA1 LYS 282 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 1zmwA1 LYS 282 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.90 1zmwA1 LYS 282 HE3 0.03 0.03 0.01 -0.04 2.99 3.01 1zmwA1 LYS 283 H -0.03 0.50 -0.40 -0.55 8.42 7.94 1zmwA1 LYS 283 HA -0.05 0.06 0.57 -0.75 4.32 4.15 1zmwA1 LYS 283 HB2 -0.23 0.17 0.18 -0.04 1.87 1.95 1zmwA1 LYS 283 HB3 -0.25 -0.11 0.05 -0.04 1.79 1.43 1zmwA1 LYS 283 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.35 1zmwA1 LYS 283 HG3 -0.04 0.10 0.02 -0.04 1.46 1.50 1zmwA1 LYS 283 HD2 -0.06 -0.02 0.04 -0.04 1.69 1.61 1zmwA1 LYS 283 HD3 -0.06 -0.05 -0.01 -0.04 1.68 1.52 1zmwA1 LYS 283 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1zmwA1 LYS 283 HE3 -0.00 0.07 -0.04 -0.04 2.99 2.97 1zmwA1 PHE 284 H 0.05 0.36 -0.07 -0.55 8.34 8.13 1zmwA1 PHE 284 HA 0.04 0.05 0.73 -0.75 4.62 4.69 1zmwA1 PHE 284 HB2 -0.12 0.12 0.24 -0.04 3.15 3.34 1zmwA1 PHE 284 HB3 -0.11 0.00 0.05 -0.04 3.06 2.97 1zmwA1 PHE 284 HD2 0.01 0.14 -0.00 -0.04 7.28 7.38 1zmwA1 PHE 284 HE2 0.14 -0.07 -0.10 -0.04 7.38 7.31 1zmwA1 PHE 284 HZ 0.28 -0.02 -0.11 -0.04 7.32 7.42 1zmwA1 LEU 285 H 0.04 0.57 0.04 -0.55 8.37 8.47 1zmwA1 LEU 285 HA -0.62 0.09 0.49 -0.75 4.35 3.55 1zmwA1 LEU 285 HB2 -0.04 0.00 0.13 -0.04 1.64 1.70 1zmwA1 LEU 285 HB3 -0.37 0.04 0.08 -0.04 1.64 1.36 1zmwA1 LEU 285 HG -0.27 0.01 0.06 -0.04 1.64 1.40 1zmwA1 LEU 285 HD13 -0.62 -0.00 -0.11 -0.04 0.93 0.16 1zmwA1 LEU 285 HD23 -1.01 -0.03 -0.14 -0.04 0.89 -0.33 1zmwA1 ILE 286 H 0.34 0.50 -0.11 -0.55 8.25 8.43 1zmwA1 ILE 286 HA 0.23 0.09 0.75 -0.75 4.18 4.49 1zmwA1 ILE 286 HB 0.17 0.04 -0.07 -0.04 1.89 1.99 1zmwA1 ILE 286 HG12 0.09 -0.10 -0.03 -0.04 1.49 1.41 1zmwA1 ILE 286 HG13 0.10 0.11 -0.44 -0.04 1.21 0.94 1zmwA1 ILE 286 HG23 0.11 0.02 -0.27 -0.04 0.93 0.75 1zmwA1 ILE 286 HD13 0.04 0.06 0.06 -0.04 0.88 1.00 1zmwA1 LEU 287 H 0.24 0.18 0.05 -0.55 8.37 8.30 1zmwA1 LEU 287 HA 0.04 0.06 0.34 -0.75 4.35 4.03 1zmwA1 LEU 287 HB2 0.07 -0.12 0.12 -0.04 1.64 1.66 1zmwA1 LEU 287 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.59 1zmwA1 LEU 287 HG 0.17 -0.01 0.06 -0.04 1.64 1.82 1zmwA1 LEU 287 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 1zmwA1 LEU 287 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 1zmwA1 ASN 288 H 0.07 0.07 -0.14 -0.55 8.53 7.98 1zmwA1 ASN 288 HA 0.01 0.09 0.35 -0.75 4.76 4.45 1zmwA1 ASN 288 HB2 0.03 0.03 0.07 -0.04 2.88 2.97 1zmwA1 ASN 288 HB3 0.04 0.02 0.06 -0.04 2.79 2.87 1zmwA1 ASN 288 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 1zmwA1 ASN 288 HD22 0.02 0.04 -0.02 -0.04 7.74 7.74 1zmwA1 PRO 289 HA 0.03 0.18 0.36 -0.51 4.44 4.51 1zmwA1 PRO 289 HB2 -0.02 -0.05 0.11 -0.04 2.28 2.29 1zmwA1 PRO 289 HB3 -0.04 -0.04 0.08 -0.04 2.02 1.99 1zmwA1 PRO 289 HG2 -0.03 -0.00 0.12 -0.04 2.03 2.08 1zmwA1 PRO 289 HG3 -0.06 0.06 0.15 -0.04 2.03 2.14 1zmwA1 PRO 289 HD2 -0.01 -0.01 0.22 -0.04 3.68 3.84 1zmwA1 PRO 289 HD3 -0.03 0.33 0.32 -0.04 3.65 4.23 1zmwA1 SER 290 H 0.01 0.11 -0.07 -0.55 8.46 7.96 1zmwA1 SER 290 HA 0.01 0.07 0.31 -0.75 4.49 4.12 1zmwA1 SER 290 HB2 0.01 0.04 0.08 -0.04 3.95 4.03 1zmwA1 SER 290 HB3 0.00 -0.03 0.09 -0.04 3.93 3.96 1zmwA1 LYS 291 H 0.03 0.22 -0.73 -0.55 8.42 7.39 1zmwA1 LYS 291 HA 0.02 0.14 0.74 -0.75 4.32 4.47 1zmwA1 LYS 291 HB2 0.04 0.02 0.01 -0.04 1.87 1.89 1zmwA1 LYS 291 HB3 0.03 -0.00 0.14 -0.04 1.79 1.92 1zmwA1 LYS 291 HG2 0.02 0.05 -0.08 -0.04 1.46 1.41 1zmwA1 LYS 291 HG3 0.02 -0.12 -0.21 -0.04 1.46 1.12 1zmwA1 LYS 291 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.61 1zmwA1 LYS 291 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 1zmwA1 LYS 291 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1zmwA1 LYS 291 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1zmwA1 ARG 292 H 0.04 0.33 -0.19 -0.55 8.46 8.09 1zmwA1 ARG 292 HA 0.06 0.14 0.70 -0.75 4.34 4.48 1zmwA1 ARG 292 HB2 0.07 -0.06 0.19 -0.04 1.90 2.06 1zmwA1 ARG 292 HB3 0.10 0.01 0.09 -0.04 1.80 1.96 1zmwA1 ARG 292 HG2 0.14 -0.02 -0.10 -0.04 1.67 1.64 1zmwA1 ARG 292 HG3 0.11 0.00 0.07 -0.04 1.67 1.81 1zmwA1 ARG 292 HD2 0.26 0.04 0.08 -0.04 3.22 3.55 1zmwA1 ARG 292 HD3 0.39 0.13 0.10 -0.04 3.22 3.79 1zmwA1 GLY 293 H -0.01 0.27 0.18 -0.55 8.43 8.33 1zmwA1 GLY 293 HA2 -0.00 0.02 0.40 -0.51 4.01 3.92 1zmwA1 GLY 293 HA3 -0.03 0.01 0.33 -0.51 4.01 3.81 1zmwA1 THR 294 H 0.00 0.09 0.18 -0.55 8.28 8.00 1zmwA1 THR 294 HA 0.03 0.17 0.76 -0.75 4.39 4.59 1zmwA1 THR 294 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 1zmwA1 THR 294 HG23 0.01 0.05 0.08 -0.04 1.22 1.31 1zmwA1 LEU 295 H 0.12 0.20 0.11 -0.55 8.37 8.25 1zmwA1 LEU 295 HA 0.06 0.10 0.42 -0.75 4.35 4.17 1zmwA1 LEU 295 HB2 0.14 -0.03 0.11 -0.04 1.64 1.82 1zmwA1 LEU 295 HB3 0.06 0.09 -0.05 -0.04 1.64 1.69 1zmwA1 LEU 295 HG 0.25 -0.00 0.03 -0.04 1.64 1.87 1zmwA1 LEU 295 HD13 -0.07 0.03 -0.10 -0.04 0.93 0.75 1zmwA1 LEU 295 HD23 0.22 0.01 -0.03 -0.04 0.89 1.06 1zmwA1 GLU 296 H 0.05 0.05 -0.24 -0.55 8.60 7.92 1zmwA1 GLU 296 HA 0.03 0.14 0.36 -0.75 4.29 4.06 1zmwA1 GLU 296 HB2 0.03 0.05 0.05 -0.04 2.09 2.18 1zmwA1 GLU 296 HB3 0.02 -0.08 0.04 -0.04 1.99 1.93 1zmwA1 GLU 296 HG2 0.02 -0.02 -0.26 -0.04 2.34 2.04 1zmwA1 GLU 296 HG3 0.02 0.06 -0.05 -0.04 2.34 2.33 1zmwA1 GLN 297 H 0.01 0.06 -0.28 -0.55 8.47 7.71 1zmwA1 GLN 297 HA 0.01 0.09 0.45 -0.75 4.36 4.16 1zmwA1 GLN 297 HB2 -0.01 0.05 0.13 -0.04 2.15 2.27 1zmwA1 GLN 297 HB3 -0.01 0.01 0.01 -0.04 2.02 2.00 1zmwA1 GLN 297 HG2 0.00 0.04 0.03 -0.04 2.40 2.43 1zmwA1 GLN 297 HG3 0.01 -0.05 0.03 -0.04 2.39 2.33 1zmwA1 GLN 297 HE21 0.01 0.07 0.07 -0.04 6.97 7.07 1zmwA1 GLN 297 HE22 0.01 0.03 0.04 -0.04 7.69 7.73 1zmwA1 ILE 298 H -0.04 0.47 -0.06 -0.55 8.25 8.08 1zmwA1 ILE 298 HA -0.06 -0.04 0.34 -0.75 4.18 3.66 1zmwA1 ILE 298 HB -0.08 0.02 0.08 -0.04 1.89 1.87 1zmwA1 ILE 298 HG12 -0.81 0.01 -0.11 -0.04 1.49 0.55 1zmwA1 ILE 298 HG13 -0.24 -0.05 -0.01 -0.04 1.21 0.87 1zmwA1 ILE 298 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1zmwA1 ILE 298 HD13 -0.17 0.03 -0.20 -0.04 0.88 0.50 1zmwA1 MET 299 H 0.02 0.54 -0.46 -0.55 8.47 8.02 1zmwA1 MET 299 HA 0.06 -0.08 0.25 -0.75 4.52 3.99 1zmwA1 MET 299 HB2 0.03 0.23 0.04 -0.04 2.15 2.41 1zmwA1 MET 299 HB3 0.03 0.28 -0.09 -0.04 2.03 2.21 1zmwA1 MET 299 HG2 0.02 -0.07 -0.15 -0.04 2.63 2.39 1zmwA1 MET 299 HG3 0.03 0.05 -0.12 -0.04 2.56 2.49 1zmwA1 MET 299 HE3 0.03 0.02 -0.29 -0.04 2.10 1.81 1zmwA1 LYS 300 H 0.02 0.55 -0.43 -0.55 8.42 8.00 1zmwA1 LYS 300 HA 0.03 0.12 0.67 -0.75 4.32 4.39 1zmwA1 LYS 300 HB2 0.02 0.09 0.05 -0.04 1.87 1.98 1zmwA1 LYS 300 HB3 0.02 -0.12 0.05 -0.04 1.79 1.71 1zmwA1 LYS 300 HG2 0.02 -0.04 0.00 -0.04 1.46 1.40 1zmwA1 LYS 300 HG3 0.02 0.09 -0.03 -0.04 1.46 1.49 1zmwA1 LYS 300 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1zmwA1 LYS 300 HD3 0.02 -0.08 -0.00 -0.04 1.68 1.58 1zmwA1 LYS 300 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 1zmwA1 LYS 300 HE3 0.02 0.13 -0.01 -0.04 2.99 3.08 1zmwA1 ASP 301 H 0.05 0.69 -0.09 -0.55 8.40 8.51 1zmwA1 ASP 301 HA 0.06 -0.05 0.37 -0.75 4.63 4.26 1zmwA1 ASP 301 HB2 0.06 0.10 0.16 -0.04 2.71 2.99 1zmwA1 ASP 301 HB3 0.16 0.06 0.03 -0.04 2.70 2.91 1zmwA1 ARG 302 H 0.10 0.10 0.16 -0.55 8.46 8.26 1zmwA1 ARG 302 HA 0.07 0.21 0.37 -0.75 4.34 4.24 1zmwA1 ARG 302 HB2 0.07 0.08 0.11 -0.04 1.90 2.12 1zmwA1 ARG 302 HB3 0.11 -0.06 0.14 -0.04 1.80 1.94 1zmwA1 ARG 302 HG2 0.07 0.01 -0.02 -0.04 1.67 1.68 1zmwA1 ARG 302 HG3 0.10 -0.07 -0.21 -0.04 1.67 1.45 1zmwA1 ARG 302 HD2 0.05 0.02 0.00 -0.04 3.22 3.25 1zmwA1 ARG 302 HD3 0.04 0.05 -0.01 -0.04 3.22 3.26 1zmwA1 TRP 303 H 0.31 0.13 -0.11 -0.55 7.97 7.75 1zmwA1 TRP 303 HA 0.03 0.00 0.17 -0.75 4.62 4.07 1zmwA1 TRP 303 HB2 0.03 -0.09 -0.20 -0.04 3.23 2.92 1zmwA1 TRP 303 HB3 0.05 0.05 -0.06 -0.04 3.23 3.22 1zmwA1 TRP 303 HD1 0.01 -0.16 -0.08 -0.04 7.22 6.94 1zmwA1 TRP 303 HE1 -0.02 -0.06 -0.02 -0.04 10.20 10.06 1zmwA1 TRP 303 HE3 0.10 0.02 -0.36 -0.04 7.59 7.32 1zmwA1 TRP 303 HZ2 -0.06 0.00 -0.04 -0.04 7.44 7.31 1zmwA1 TRP 303 HZ3 0.18 0.04 -0.15 -0.04 7.13 7.16 1zmwA1 TRP 303 HH2 -0.07 0.00 -0.30 -0.04 7.19 6.78 1zmwA1 MET 304 H 0.39 0.00 -0.47 -0.55 8.47 7.85 1zmwA1 MET 304 HA 0.18 0.00 0.29 -0.75 4.52 4.24 1zmwA1 MET 304 HB2 0.36 -0.16 -0.05 -0.04 2.15 2.26 1zmwA1 MET 304 HB3 0.15 0.34 -0.14 -0.04 2.03 2.35 1zmwA1 MET 304 HG2 0.16 0.08 -0.08 -0.04 2.63 2.75 1zmwA1 MET 304 HG3 0.10 0.03 0.00 -0.04 2.56 2.65 1zmwA1 MET 304 HE3 0.86 -0.03 -0.12 -0.04 2.10 2.77 1zmwA1 ASN 305 H 0.04 0.40 -0.61 -0.55 8.53 7.82 1zmwA1 ASN 305 HA -0.05 0.27 0.92 -0.75 4.76 5.15 1zmwA1 ASN 305 HB2 0.03 0.04 -0.00 -0.04 2.88 2.91 1zmwA1 ASN 305 HB3 0.04 -0.08 0.02 -0.04 2.79 2.72 1zmwA1 ASN 305 HD21 0.03 0.49 0.16 -0.04 7.03 7.67 1zmwA1 ASN 305 HD22 0.05 0.24 -0.22 -0.04 7.74 7.77 1zmwA1 VAL 306 H -0.11 0.35 -0.12 -0.55 8.24 7.80 1zmwA1 VAL 306 HA -0.02 -0.06 0.43 -0.75 4.13 3.72 1zmwA1 VAL 306 HB -0.26 0.10 0.09 -0.04 2.12 2.01 1zmwA1 VAL 306 HG13 -0.08 -0.03 -0.13 -0.04 0.97 0.69 1zmwA1 VAL 306 HG23 -0.05 0.00 0.02 -0.04 0.95 0.88 1zmwA1 GLY 307 H -0.04 0.06 0.19 -0.55 8.43 8.10 1zmwA1 GLY 307 HA2 -0.09 -0.05 0.36 -0.51 4.01 3.71 1zmwA1 GLY 307 HA3 -0.15 0.10 0.49 -0.51 4.01 3.94 1zmwA1 HIS 308 H 0.06 0.57 -0.30 -0.55 8.41 8.19 1zmwA1 HIS 308 HA -0.03 0.13 0.78 -0.75 4.63 4.76 1zmwA1 HIS 308 HB2 -0.04 0.08 -0.06 -0.04 3.26 3.20 1zmwA1 HIS 308 HB3 -0.02 0.09 0.01 -0.04 3.20 3.23 1zmwA1 HIS 308 HD2 -0.11 0.34 -0.34 -0.04 6.97 6.81 1zmwA1 HIS 308 HE1 -0.04 -0.06 -0.03 -0.04 7.75 7.58 1zmwA1 GLU 309 H -0.01 0.08 -0.12 -0.55 8.60 8.01 1zmwA1 GLU 309 HA 0.03 0.15 0.39 -0.75 4.29 4.09 1zmwA1 GLU 309 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.10 1zmwA1 GLU 309 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1zmwA1 GLU 309 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1zmwA1 GLU 309 HG3 0.01 0.08 0.02 -0.04 2.34 2.41 1zmwA1 ASP 310 H 0.00 0.06 -0.29 -0.55 8.40 7.63 1zmwA1 ASP 310 HA 0.01 0.20 0.75 -0.75 4.63 4.83 1zmwA1 ASP 310 HB2 -0.01 -0.06 0.05 -0.04 2.71 2.65 1zmwA1 ASP 310 HB3 0.00 0.05 0.08 -0.04 2.70 2.79 1zmwA1 ASP 311 H 0.04 0.32 -0.61 -0.55 8.40 7.61 1zmwA1 ASP 311 HA 0.03 0.15 0.50 -0.75 4.63 4.55 1zmwA1 ASP 311 HB2 0.04 -0.08 -0.54 -0.04 2.71 2.10 1zmwA1 ASP 311 HB3 0.13 -0.04 -0.11 -0.04 2.70 2.64 1zmwA1 GLU 312 H 0.03 0.02 0.02 -0.55 8.60 8.12 1zmwA1 GLU 312 HA 0.02 0.04 0.46 -0.75 4.29 4.06 1zmwA1 GLU 312 HB2 0.02 -0.08 0.07 -0.04 2.09 2.05 1zmwA1 GLU 312 HB3 0.02 0.10 -0.17 -0.04 1.99 1.89 1zmwA1 GLU 312 HG2 0.02 0.05 0.08 -0.04 2.34 2.45 1zmwA1 GLU 312 HG3 0.02 -0.06 0.05 -0.04 2.34 2.30 1zmwA1 LEU 313 H -0.02 0.14 0.17 -0.55 8.37 8.12 1zmwA1 LEU 313 HA -0.02 0.02 0.49 -0.75 4.35 4.09 1zmwA1 LEU 313 HB2 -0.07 0.03 0.15 -0.04 1.64 1.70 1zmwA1 LEU 313 HB3 -0.00 0.16 0.20 -0.04 1.64 1.96 1zmwA1 LEU 313 HG 0.01 -0.02 -0.28 -0.04 1.64 1.30 1zmwA1 LEU 313 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1zmwA1 LEU 313 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.83 1zmwA1 LYS 314 H 0.02 0.14 0.16 -0.55 8.42 8.19 1zmwA1 LYS 314 HA 0.03 0.17 0.75 -0.75 4.32 4.51 1zmwA1 LYS 314 HB2 0.02 -0.00 0.01 -0.04 1.87 1.85 1zmwA1 LYS 314 HB3 0.02 0.07 0.01 -0.04 1.79 1.84 1zmwA1 LYS 314 HG2 0.01 0.08 -0.40 -0.04 1.46 1.11 1zmwA1 LYS 314 HG3 0.01 -0.07 -0.08 -0.04 1.46 1.28 1zmwA1 LYS 314 HD2 0.01 -0.09 -0.04 -0.04 1.69 1.53 1zmwA1 LYS 314 HD3 0.02 -0.00 0.07 -0.04 1.68 1.73 1zmwA1 LYS 314 HE2 0.02 0.65 0.12 -0.04 2.99 3.73 1zmwA1 LYS 314 HE3 0.02 -0.12 -0.10 -0.04 2.99 2.74 1zmwA1 PRO 315 HA 0.09 -0.05 0.50 -0.51 4.44 4.47 1zmwA1 PRO 315 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 1zmwA1 PRO 315 HB3 0.06 0.05 0.02 -0.04 2.02 2.11 1zmwA1 PRO 315 HG2 0.03 0.02 0.05 -0.04 2.03 2.08 1zmwA1 PRO 315 HG3 0.04 -0.03 0.06 -0.04 2.03 2.05 1zmwA1 PRO 315 HD2 0.03 0.09 0.18 -0.04 3.68 3.93 1zmwA1 PRO 315 HD3 0.03 0.17 0.08 -0.04 3.65 3.89 1zmwA1 TYR 316 H 0.25 0.06 0.16 -0.55 8.29 8.21 1zmwA1 TYR 316 HA 0.01 0.06 0.47 -0.75 4.56 4.34 1zmwA1 TYR 316 HB2 0.14 0.01 0.12 -0.04 3.06 3.29 1zmwA1 TYR 316 HB3 0.14 -0.03 0.08 -0.04 2.98 3.13 1zmwA1 TYR 316 HD2 -0.24 -0.01 -0.08 -0.04 7.15 6.78 1zmwA1 TYR 316 HE2 -0.29 0.07 0.05 -0.04 6.85 6.64 1zmwA1 VAL 317 H -0.55 0.18 0.14 -0.55 8.24 7.46 1zmwA1 VAL 317 HA -0.11 0.16 0.96 -0.75 4.13 4.38 1zmwA1 VAL 317 HB -0.22 -0.05 0.12 -0.04 2.12 1.94 1zmwA1 VAL 317 HG13 -0.09 0.05 -0.04 -0.04 0.97 0.85 1zmwA1 VAL 317 HG23 -0.07 0.02 -0.06 -0.04 0.95 0.80 1zmwA1 GLU 318 H -0.03 0.13 0.01 -0.55 8.60 8.17 1zmwA1 GLU 318 HA -0.15 0.11 0.52 -0.75 4.29 4.02 1zmwA1 GLU 318 HB2 0.27 -0.04 0.11 -0.04 2.09 2.40 1zmwA1 GLU 318 HB3 0.08 -0.05 0.01 -0.04 1.99 1.99 1zmwA1 GLU 318 HG2 0.09 0.17 -0.00 -0.04 2.34 2.56 1zmwA1 GLU 318 HG3 0.18 0.10 0.16 -0.04 2.34 2.74 1zmwA1 PRO 319 HA -0.08 0.06 0.61 -0.51 4.44 4.52 1zmwA1 PRO 319 HB2 -0.04 0.07 0.05 -0.04 2.28 2.31 1zmwA1 PRO 319 HB3 -0.07 -0.01 0.10 -0.04 2.02 2.00 1zmwA1 PRO 319 HG2 -0.00 0.03 0.03 -0.04 2.03 2.05 1zmwA1 PRO 319 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.05 1zmwA1 PRO 319 HD2 0.04 0.10 0.21 -0.04 3.68 3.99 1zmwA1 PRO 319 HD3 0.00 0.10 0.26 -0.04 3.65 3.97 1zmwA1 LEU 320 H -0.05 0.04 0.13 -0.55 8.37 7.95 1zmwA1 LEU 320 HA -0.05 0.10 0.55 -0.75 4.35 4.21 1zmwA1 LEU 320 HB2 -0.05 -0.06 0.07 -0.04 1.64 1.55 1zmwA1 LEU 320 HB3 -0.07 0.05 0.04 -0.04 1.64 1.63 1zmwA1 LEU 320 HG -0.04 0.02 0.12 -0.04 1.64 1.70 1zmwA1 LEU 320 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.88 1zmwA1 LEU 320 HD23 -0.03 0.00 0.04 -0.04 0.89 0.87 1zmwA1 PRO 321 HA -0.22 0.07 0.45 -0.51 4.44 4.24 1zmwA1 PRO 321 HB2 -0.54 -0.09 0.06 -0.04 2.28 1.67 1zmwA1 PRO 321 HB3 -1.13 0.05 0.03 -0.04 2.02 0.93 1zmwA1 PRO 321 HG2 -0.10 0.00 0.09 -0.04 2.03 1.98 1zmwA1 PRO 321 HG3 -0.05 0.13 0.10 -0.04 2.03 2.16 1zmwA1 PRO 321 HD2 -0.09 0.02 0.23 -0.04 3.68 3.80 1zmwA1 PRO 321 HD3 -0.04 0.26 0.22 -0.04 3.65 4.05 1zmwA1 ASP 322 H -0.11 0.23 0.12 -0.55 8.40 8.09 1zmwA1 ASP 322 HA -0.13 0.17 0.83 -0.75 4.63 4.75 1zmwA1 ASP 322 HB2 -0.02 0.14 0.05 -0.04 2.71 2.84 1zmwA1 ASP 322 HB3 0.06 0.03 0.22 -0.04 2.70 2.97 1zmwA1 TYR 323 H -0.19 0.24 -0.12 -0.55 8.29 7.67 1zmwA1 TYR 323 HA -0.19 0.28 0.84 -0.75 4.56 4.73 1zmwA1 TYR 323 HB2 -0.08 0.01 -0.02 -0.04 3.06 2.93 1zmwA1 TYR 323 HB3 -0.21 -0.02 0.13 -0.04 2.98 2.84 1zmwA1 TYR 323 HD2 -0.09 0.03 -0.20 -0.04 7.15 6.85 1zmwA1 TYR 323 HE2 -0.02 0.05 -0.04 -0.04 6.85 6.80 1zmwA1 LYS 324 H 0.10 0.08 -0.32 -0.55 8.42 7.73 1zmwA1 LYS 324 HA 0.09 0.25 0.84 -0.75 4.32 4.74 1zmwA1 LYS 324 HB2 0.04 0.01 0.01 -0.04 1.87 1.89 1zmwA1 LYS 324 HB3 0.04 0.01 0.08 -0.04 1.79 1.88 1zmwA1 LYS 324 HG2 0.05 -0.13 -0.35 -0.04 1.46 0.99 1zmwA1 LYS 324 HG3 0.02 0.04 -0.07 -0.04 1.46 1.41 1zmwA1 LYS 324 HD2 0.03 0.02 -0.06 -0.04 1.69 1.63 1zmwA1 LYS 324 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 1zmwA1 LYS 324 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 1zmwA1 LYS 324 HE3 0.03 0.12 -0.09 -0.04 2.99 3.01 1zmwA1 ASP 325 H 0.30 0.21 -0.21 -0.55 8.40 8.15 1zmwA1 ASP 325 HA 0.06 0.12 0.41 -0.75 4.63 4.46 1zmwA1 ASP 325 HB2 0.06 0.12 0.11 -0.04 2.71 2.96 1zmwA1 ASP 325 HB3 0.00 0.02 0.11 -0.04 2.70 2.78 1zmwA1 PRO 326 HA 0.05 0.05 0.49 -0.51 4.44 4.52 1zmwA1 PRO 326 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1zmwA1 PRO 326 HB3 0.02 0.02 0.12 -0.04 2.02 2.15 1zmwA1 PRO 326 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 1zmwA1 PRO 326 HG3 0.02 0.12 0.14 -0.04 2.03 2.27 1zmwA1 PRO 326 HD2 0.01 0.02 0.23 -0.04 3.68 3.91 1zmwA1 PRO 326 HD3 0.03 0.15 0.26 -0.04 3.65 4.05 1zmwA1 ARG 327 H -0.00 0.15 -0.10 -0.55 8.46 7.95 1zmwA1 ARG 327 HA -0.00 0.08 0.47 -0.75 4.34 4.14 1zmwA1 ARG 327 HB2 -0.02 0.01 0.11 -0.04 1.90 1.96 1zmwA1 ARG 327 HB3 -0.04 -0.01 0.07 -0.04 1.80 1.79 1zmwA1 ARG 327 HG2 -0.02 0.01 -0.22 -0.04 1.67 1.39 1zmwA1 ARG 327 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.64 1zmwA1 ARG 327 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 1zmwA1 ARG 327 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 1zmwA1 ARG 328 H -0.05 0.08 -0.25 -0.55 8.46 7.68 1zmwA1 ARG 328 HA -0.06 0.10 0.31 -0.75 4.34 3.93 1zmwA1 ARG 328 HB2 -0.31 -0.02 0.04 -0.04 1.90 1.56 1zmwA1 ARG 328 HB3 -0.37 0.02 -0.06 -0.04 1.80 1.35 1zmwA1 ARG 328 HG2 -0.17 0.03 -0.03 -0.04 1.67 1.46 1zmwA1 ARG 328 HG3 -0.16 -0.10 -0.05 -0.04 1.67 1.33 1zmwA1 ARG 328 HD2 -0.54 0.15 -0.08 -0.04 3.22 2.72 1zmwA1 ARG 328 HD3 -0.22 0.21 -0.36 -0.04 3.22 2.80 1zmwA1 THR 329 H 0.07 0.70 -0.15 -0.55 8.28 8.35 1zmwA1 THR 329 HA 0.13 0.02 0.38 -0.75 4.39 4.15 1zmwA1 THR 329 HB 0.07 0.01 0.05 -0.04 4.32 4.40 1zmwA1 THR 329 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.12 1zmwA1 GLU 330 H 0.03 0.56 -0.19 -0.55 8.60 8.45 1zmwA1 GLU 330 HA 0.04 -0.03 0.30 -0.75 4.29 3.84 1zmwA1 GLU 330 HB2 0.02 0.17 0.18 -0.04 2.09 2.41 1zmwA1 GLU 330 HB3 0.02 -0.03 0.04 -0.04 1.99 1.97 1zmwA1 GLU 330 HG2 0.02 0.15 0.12 -0.04 2.34 2.59 1zmwA1 GLU 330 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 1zmwA1 LEU 331 H 0.02 0.51 -0.08 -0.55 8.37 8.27 1zmwA1 LEU 331 HA 0.02 0.01 0.42 -0.75 4.35 4.05 1zmwA1 LEU 331 HB2 0.00 0.17 0.16 -0.04 1.64 1.93 1zmwA1 LEU 331 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 1zmwA1 LEU 331 HG 0.01 -0.02 0.06 -0.04 1.64 1.64 1zmwA1 LEU 331 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1zmwA1 LEU 331 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 1zmwA1 MET 332 H 0.07 0.47 -0.48 -0.55 8.47 7.98 1zmwA1 MET 332 HA 0.20 0.04 0.42 -0.75 4.52 4.43 1zmwA1 MET 332 HB2 0.09 0.19 0.16 -0.04 2.15 2.55 1zmwA1 MET 332 HB3 0.15 -0.14 -0.05 -0.04 2.03 1.95 1zmwA1 MET 332 HG2 0.10 -0.06 -0.07 -0.04 2.63 2.56 1zmwA1 MET 332 HG3 0.05 0.17 -0.04 -0.04 2.56 2.70 1zmwA1 MET 332 HE3 -0.50 0.02 -0.01 -0.04 2.10 1.57 1zmwA1 VAL 333 H 0.09 0.62 0.10 -0.55 8.24 8.50 1zmwA1 VAL 333 HA 0.09 0.28 0.52 -0.75 4.13 4.27 1zmwA1 VAL 333 HB 0.05 0.20 0.18 -0.04 2.12 2.50 1zmwA1 VAL 333 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.94 1zmwA1 VAL 333 HG23 0.06 0.04 -0.03 -0.04 0.95 0.97 1zmwA1 SER 334 H 0.05 0.51 -0.46 -0.55 8.46 8.02 1zmwA1 SER 334 HA 0.02 -0.02 0.38 -0.75 4.49 4.12 1zmwA1 SER 334 HB2 0.03 0.38 0.19 -0.04 3.95 4.51 1zmwA1 SER 334 HB3 0.01 -0.06 -0.01 -0.04 3.93 3.84 1zmwA1 MET 335 H 0.07 0.29 -0.07 -0.55 8.47 8.21 1zmwA1 MET 335 HA -0.03 0.04 0.58 -0.75 4.52 4.36 1zmwA1 MET 335 HB2 0.13 0.04 0.11 -0.04 2.15 2.38 1zmwA1 MET 335 HB3 -0.07 -0.09 0.11 -0.04 2.03 1.93 1zmwA1 MET 335 HG2 0.02 -0.01 0.06 -0.04 2.63 2.66 1zmwA1 MET 335 HG3 0.06 0.22 0.11 -0.04 2.56 2.91 1zmwA1 MET 335 HE3 0.06 0.00 -0.09 -0.04 2.10 2.02 1zmwA1 GLY 336 H 0.02 0.37 -0.56 -0.55 8.43 7.71 1zmwA1 GLY 336 HA2 -0.02 0.08 0.29 -0.51 4.01 3.85 1zmwA1 GLY 336 HA3 -0.09 0.05 0.53 -0.51 4.01 3.99 1zmwA1 TYR 337 H 0.13 0.46 -0.03 -0.55 8.29 8.30 1zmwA1 TYR 337 HA 0.00 0.09 0.78 -0.75 4.56 4.68 1zmwA1 TYR 337 HB2 0.02 -0.00 -0.24 -0.04 3.06 2.80 1zmwA1 TYR 337 HB3 0.01 -0.07 -0.01 -0.04 2.98 2.88 1zmwA1 TYR 337 HD2 0.02 0.00 -0.02 -0.04 7.15 7.10 1zmwA1 TYR 337 HE2 0.02 -0.04 -0.08 -0.04 6.85 6.70 1zmwA1 THR 338 H 0.15 0.08 0.12 -0.55 8.28 8.08 1zmwA1 THR 338 HA 0.06 0.26 0.75 -0.75 4.39 4.69 1zmwA1 THR 338 HB 0.03 -0.02 0.11 -0.04 4.32 4.40 1zmwA1 THR 338 HG23 0.03 0.06 -0.01 -0.04 1.22 1.27 1zmwA1 ARG 339 H 0.03 0.22 0.16 -0.55 8.46 8.32 1zmwA1 ARG 339 HA 0.03 0.13 0.31 -0.75 4.34 4.05 1zmwA1 ARG 339 HB2 0.02 0.04 -0.02 -0.04 1.90 1.89 1zmwA1 ARG 339 HB3 0.03 0.07 0.06 -0.04 1.80 1.92 1zmwA1 ARG 339 HG2 0.03 0.07 0.08 -0.04 1.67 1.82 1zmwA1 ARG 339 HG3 0.02 -0.09 0.16 -0.04 1.67 1.73 1zmwA1 ARG 339 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 1zmwA1 ARG 339 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1zmwA1 GLU 340 H 0.02 0.07 -0.06 -0.55 8.60 8.08 1zmwA1 GLU 340 HA -0.00 0.11 0.40 -0.75 4.29 4.05 1zmwA1 GLU 340 HB2 0.01 -0.03 0.11 -0.04 2.09 2.15 1zmwA1 GLU 340 HB3 0.01 -0.02 0.05 -0.04 1.99 1.98 1zmwA1 GLU 340 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1zmwA1 GLU 340 HG3 0.01 0.04 0.03 -0.04 2.34 2.37 1zmwA1 GLU 341 H 0.02 0.08 -0.24 -0.55 8.60 7.91 1zmwA1 GLU 341 HA -0.02 0.06 0.34 -0.75 4.29 3.92 1zmwA1 GLU 341 HB2 0.02 0.01 0.07 -0.04 2.09 2.14 1zmwA1 GLU 341 HB3 0.03 0.01 0.09 -0.04 1.99 2.07 1zmwA1 GLU 341 HG2 0.08 0.15 0.13 -0.04 2.34 2.65 1zmwA1 GLU 341 HG3 0.04 0.02 -0.17 -0.04 2.34 2.19 1zmwA1 ILE 342 H -0.02 0.42 -0.18 -0.55 8.25 7.92 1zmwA1 ILE 342 HA -0.16 -0.03 0.40 -0.75 4.18 3.64 1zmwA1 ILE 342 HB -0.04 0.12 0.14 -0.04 1.89 2.08 1zmwA1 ILE 342 HG12 -0.16 -0.02 -0.03 -0.04 1.49 1.24 1zmwA1 ILE 342 HG13 -0.04 0.05 -0.00 -0.04 1.21 1.18 1zmwA1 ILE 342 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.66 1zmwA1 ILE 342 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.74 1zmwA1 GLN 343 H -0.06 0.49 -0.17 -0.55 8.47 8.18 1zmwA1 GLN 343 HA -0.10 0.07 0.41 -0.75 4.36 3.99 1zmwA1 GLN 343 HB2 -0.03 0.00 0.11 -0.04 2.15 2.19 1zmwA1 GLN 343 HB3 -0.03 0.24 0.25 -0.04 2.02 2.44 1zmwA1 GLN 343 HG2 -0.03 -0.03 -0.21 -0.04 2.40 2.08 1zmwA1 GLN 343 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 1zmwA1 GLN 343 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.87 1zmwA1 GLN 343 HE22 -0.03 0.03 0.07 -0.04 7.69 7.72 1zmwA1 ASP 344 H -0.06 0.48 0.03 -0.55 8.40 8.30 1zmwA1 ASP 344 HA -0.06 0.04 0.38 -0.75 4.63 4.23 1zmwA1 ASP 344 HB2 -0.04 0.01 0.16 -0.04 2.71 2.80 1zmwA1 ASP 344 HB3 -0.04 0.00 -0.03 -0.04 2.70 2.59 1zmwA1 SER 345 H -0.11 0.62 -0.19 -0.55 8.46 8.23 1zmwA1 SER 345 HA -0.10 0.01 0.28 -0.75 4.49 3.93 1zmwA1 SER 345 HB2 -0.17 0.19 0.09 -0.04 3.95 4.02 1zmwA1 SER 345 HB3 -0.13 -0.21 0.01 -0.04 3.93 3.56 1zmwA1 LEU 346 H -0.29 0.45 -0.15 -0.55 8.37 7.83 1zmwA1 LEU 346 HA -0.52 0.05 0.58 -0.75 4.35 3.72 1zmwA1 LEU 346 HB2 -0.48 0.10 0.22 -0.04 1.64 1.43 1zmwA1 LEU 346 HB3 -1.14 -0.02 0.03 -0.04 1.64 0.47 1zmwA1 LEU 346 HG -0.43 -0.15 -0.00 -0.04 1.64 1.02 1zmwA1 LEU 346 HD13 -0.98 0.02 0.01 -0.04 0.93 -0.06 1zmwA1 LEU 346 HD23 -0.38 0.00 0.02 -0.04 0.89 0.49 1zmwA1 VAL 347 H -0.29 0.71 0.11 -0.55 8.24 8.22 1zmwA1 VAL 347 HA -0.17 0.04 0.46 -0.75 4.13 3.71 1zmwA1 VAL 347 HB -0.08 0.18 0.16 -0.04 2.12 2.33 1zmwA1 VAL 347 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1zmwA1 VAL 347 HG23 0.10 -0.03 0.04 -0.04 0.95 1.02 1zmwA1 GLY 348 H -0.14 0.58 -0.10 -0.55 8.43 8.23 1zmwA1 GLY 348 HA2 -0.04 0.00 0.34 -0.51 4.01 3.80 1zmwA1 GLY 348 HA3 -0.06 -0.01 0.28 -0.51 4.01 3.71 1zmwA1 GLN 349 H -0.24 0.24 -0.98 -0.55 8.47 6.95 1zmwA1 GLN 349 HA -0.24 -0.03 0.39 -0.75 4.36 3.73 1zmwA1 GLN 349 HB2 0.01 0.06 -0.12 -0.04 2.15 2.05 1zmwA1 GLN 349 HB3 0.05 -0.03 0.22 -0.04 2.02 2.23 1zmwA1 GLN 349 HG2 -0.13 0.25 0.06 -0.04 2.40 2.54 1zmwA1 GLN 349 HG3 0.04 -0.05 0.02 -0.04 2.39 2.36 1zmwA1 GLN 349 HE21 -0.09 -0.08 0.06 -0.04 6.97 6.82 1zmwA1 GLN 349 HE22 -0.41 0.28 0.17 -0.04 7.69 7.68 1zmwA1 ARG 350 H -0.13 0.60 0.04 -0.55 8.46 8.42 1zmwA1 ARG 350 HA 0.04 0.19 0.28 -0.75 4.34 4.09 1zmwA1 ARG 350 HB2 -0.06 -0.14 0.13 -0.04 1.90 1.79 1zmwA1 ARG 350 HB3 0.00 -0.08 0.01 -0.04 1.80 1.70 1zmwA1 ARG 350 HG2 -0.02 0.18 -0.14 -0.04 1.67 1.65 1zmwA1 ARG 350 HG3 -0.06 0.00 -0.03 -0.04 1.67 1.54 1zmwA1 ARG 350 HD2 -0.00 -0.09 -0.01 -0.04 3.22 3.08 1zmwA1 ARG 350 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.21 1zmwA1 TYR 351 H -0.24 0.14 -0.18 -0.55 8.29 7.45 1zmwA1 TYR 351 HA 0.03 0.09 0.26 -0.75 4.56 4.19 1zmwA1 TYR 351 HB2 0.00 0.19 -0.17 -0.04 3.06 3.05 1zmwA1 TYR 351 HB3 0.03 -0.28 0.18 -0.04 2.98 2.87 1zmwA1 TYR 351 HD2 0.03 0.03 -0.44 -0.04 7.15 6.73 1zmwA1 TYR 351 HE2 0.03 0.26 -0.11 -0.04 6.85 6.98 1zmwA1 ASN 352 H 0.01 -0.08 -0.24 -0.55 8.53 7.68 1zmwA1 ASN 352 HA 0.09 0.36 0.88 -0.75 4.76 5.33 1zmwA1 ASN 352 HB2 0.05 -0.14 0.22 -0.04 2.88 2.97 1zmwA1 ASN 352 HB3 0.04 0.20 0.06 -0.04 2.79 3.05 1zmwA1 ASN 352 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 1zmwA1 ASN 352 HD22 0.02 0.10 0.03 -0.04 7.74 7.84 1zmwA1 GLU 353 H 0.08 0.20 0.15 -0.55 8.60 8.49 1zmwA1 GLU 353 HA 0.13 0.14 0.23 -0.75 4.29 4.03 1zmwA1 GLU 353 HB2 0.16 0.05 -0.02 -0.04 2.09 2.24 1zmwA1 GLU 353 HB3 0.10 0.05 0.06 -0.04 1.99 2.17 1zmwA1 GLU 353 HG2 0.08 0.10 0.10 -0.04 2.34 2.58 1zmwA1 GLU 353 HG3 0.09 -0.17 0.21 -0.04 2.34 2.43 1zmwA1 VAL 354 H 0.05 0.06 -0.14 -0.55 8.24 7.65 1zmwA1 VAL 354 HA -0.44 0.12 0.42 -0.75 4.13 3.47 1zmwA1 VAL 354 HB -0.11 -0.04 -0.01 -0.04 2.12 1.92 1zmwA1 VAL 354 HG13 -0.38 0.02 -0.19 -0.04 0.97 0.39 1zmwA1 VAL 354 HG23 0.08 -0.00 0.00 -0.04 0.95 1.00 1zmwA1 MET 355 H -0.07 0.01 -0.24 -0.55 8.47 7.63 1zmwA1 MET 355 HA -0.10 0.07 0.46 -0.75 4.52 4.20 1zmwA1 MET 355 HB2 -0.19 -0.04 -0.06 -0.04 2.15 1.81 1zmwA1 MET 355 HB3 -0.11 -0.08 0.09 -0.04 2.03 1.88 1zmwA1 MET 355 HG2 -0.23 0.20 -0.13 -0.04 2.63 2.42 1zmwA1 MET 355 HG3 -0.16 -0.01 0.06 -0.04 2.56 2.40 1zmwA1 MET 355 HE3 -0.99 0.07 -0.02 -0.04 2.10 1.12 1zmwA1 ALA 356 H 0.04 0.40 -0.28 -0.55 8.40 8.02 1zmwA1 ALA 356 HA 0.12 0.20 0.41 -0.75 4.34 4.31 1zmwA1 ALA 356 HB3 0.14 -0.00 -0.08 -0.04 1.41 1.43 1zmwA1 THR 357 H 0.02 0.62 -0.12 -0.55 8.28 8.25 1zmwA1 THR 357 HA -0.08 -0.02 0.30 -0.75 4.39 3.84 1zmwA1 THR 357 HB -0.10 0.09 0.14 -0.04 4.32 4.40 1zmwA1 THR 357 HG23 0.13 -0.01 -0.18 -0.04 1.22 1.12 1zmwA1 TYR 358 H 0.06 0.44 -0.22 -0.55 8.29 8.02 1zmwA1 TYR 358 HA -0.05 -0.00 0.23 -0.75 4.56 3.98 1zmwA1 TYR 358 HB2 -0.13 -0.02 0.06 -0.04 3.06 2.94 1zmwA1 TYR 358 HB3 -0.08 0.07 0.13 -0.04 2.98 3.05 1zmwA1 TYR 358 HD2 -0.02 0.03 -0.21 -0.04 7.15 6.90 1zmwA1 TYR 358 HE2 0.05 0.03 -0.09 -0.04 6.85 6.80 1zmwA1 LEU 359 H 0.14 0.59 -0.14 -0.55 8.37 8.41 1zmwA1 LEU 359 HA 0.18 0.02 0.39 -0.75 4.35 4.19 1zmwA1 LEU 359 HB2 0.20 0.10 0.19 -0.04 1.64 2.08 1zmwA1 LEU 359 HB3 0.40 -0.05 -0.01 -0.04 1.64 1.94 1zmwA1 LEU 359 HG 0.15 -0.03 0.09 -0.04 1.64 1.81 1zmwA1 LEU 359 HD13 0.22 0.02 0.06 -0.04 0.93 1.19 1zmwA1 LEU 359 HD23 0.23 -0.02 0.02 -0.04 0.89 1.08 1zmwA1 LEU 360 H -0.13 0.64 -0.20 -0.55 8.37 8.13 1zmwA1 LEU 360 HA -0.28 -0.00 0.28 -0.75 4.35 3.59 1zmwA1 LEU 360 HB2 -0.36 0.10 0.09 -0.04 1.64 1.43 1zmwA1 LEU 360 HB3 -0.29 -0.10 -0.05 -0.04 1.64 1.16 1zmwA1 LEU 360 HG -0.89 0.06 -0.04 -0.04 1.64 0.73 1zmwA1 LEU 360 HD13 -0.63 -0.04 -0.19 -0.04 0.93 0.03 1zmwA1 LEU 360 HD23 -0.93 -0.02 -0.10 -0.04 0.89 -0.20 1zmwA1 LEU 361 H -0.08 0.69 -0.13 -0.55 8.37 8.31 1zmwA1 LEU 361 HA -0.02 0.01 0.51 -0.75 4.35 4.11 1zmwA1 LEU 361 HB2 -0.17 0.13 0.05 -0.04 1.64 1.61 1zmwA1 LEU 361 HB3 -0.09 -0.10 0.10 -0.04 1.64 1.51 1zmwA1 LEU 361 HG -0.01 0.08 0.00 -0.04 1.64 1.67 1zmwA1 LEU 361 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 1zmwA1 LEU 361 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1zmwA1 GLY 362 H 0.06 0.41 -0.74 -0.55 8.43 7.61 1zmwA1 GLY 362 HA2 -0.11 -0.01 0.48 -0.51 4.01 3.86 1zmwA1 GLY 362 HA3 -0.11 0.07 0.31 -0.51 4.01 3.77 1zmwA1 TYR 363 H 0.20 0.34 -0.29 -0.55 8.29 7.99 1zmwA1 TYR 363 HA -0.00 0.16 0.31 -0.75 4.56 4.28 1zmwA1 TYR 363 HB2 -0.04 0.11 0.11 -0.04 3.06 3.21 1zmwA1 TYR 363 HB3 0.00 -0.06 0.07 -0.04 2.98 2.95 1zmwA1 TYR 363 HD2 -0.02 0.04 0.03 -0.04 7.15 7.16 1zmwA1 TYR 363 HE2 0.14 0.01 -0.08 -0.04 6.85 6.88