============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 11 0.900 40.795 59.397 -0.897 -99.200 -91.000 PHE 18 1.000 29.407 48.116 -6.271 -99.200 -91.000 HIS 20 0.900 38.596 55.521 -1.634 -99.200 -91.000 HIS 22 0.900 41.243 50.757 -4.361 -99.200 -91.000 PHE 35 1.000 39.036 58.762 3.283 -99.200 -91.000 TYR 51 0.840 9.777 48.147 7.897 -99.200 -91.000 PHE 57 1.000 30.050 56.113 11.318 -99.200 -91.000 HIS 69 0.900 48.264 52.662 -0.723 -99.200 -91.000 TYR 73 0.840 50.401 61.923 8.987 -99.200 -91.000 HIS 88 0.900 24.798 59.696 16.027 -99.200 -91.000 PHE 92 1.000 38.460 56.546 11.400 -99.200 -91.000 HIS 93 0.900 38.096 48.411 16.380 -99.200 -91.000 PHE 117 1.000 43.131 57.331 11.624 -99.200 -91.000 PHE 125 1.000 43.820 48.333 11.378 -99.200 -91.000 TYR 127 0.840 34.169 53.639 9.307 -99.200 -91.000 HIS 128 0.900 33.111 50.730 17.398 -99.200 -91.000 TRP 138 1.040 20.127 51.441 21.007 -99.200 -91.000 TRP6 138 1.020 20.032 53.755 20.973 -99.200 -91.000 HIS 139 0.900 24.693 55.843 19.775 -99.200 -91.000 HIS 159 0.900 52.461 31.085 0.538 -99.200 -91.000 TYR 166 0.840 42.723 44.669 -4.513 -99.200 -91.000 TYR 170 0.840 32.516 42.806 -5.494 -99.200 -91.000 TYR 171 0.840 33.027 47.289 4.306 -99.200 -91.000 HIS 177 0.900 21.382 45.239 12.431 -99.200 -91.000 TYR 178 0.840 21.549 41.833 18.969 -99.200 -91.000 TYR 187 0.840 11.304 40.374 13.771 -99.200 -91.000 PHE 190 1.000 10.175 50.165 18.899 -99.200 -91.000 TYR 197 0.840 18.653 52.014 25.349 -99.200 -91.000 HIS 211 0.900 15.732 40.653 11.414 -99.200 -91.000 PHE 214 1.000 27.124 38.375 4.643 -99.200 -91.000 PHE 237 1.000 34.828 37.614 -2.261 -99.200 -91.000 HIS 239 0.900 32.409 38.765 6.548 -99.200 -91.000 HIS 249 0.900 32.231 27.379 2.617 -99.200 -91.000 HIS 254 0.900 38.395 25.483 -1.961 -99.200 -91.000 TRP 259 1.040 46.776 38.628 5.060 -99.200 -91.000 TRP6 259 1.020 46.238 38.614 2.697 -99.200 -91.000 PHE 264 1.000 45.614 43.642 4.183 -99.200 -91.000 HIS 265 0.900 53.261 45.109 7.064 -99.200 -91.000 TRP 275 1.040 37.490 33.985 5.519 -99.200 -91.000 TRP6 275 1.020 37.050 32.764 3.490 -99.200 -91.000 PHE 276 1.000 35.777 33.047 14.863 -99.200 -91.000 TYR 287 0.840 38.078 31.030 -5.168 -99.200 -91.000 PHE 289 1.000 34.918 33.927 -7.669 -99.200 -91.000 TYR 295 0.840 31.634 30.344 -7.314 -99.200 -91.000 TYR 297 0.840 31.851 36.248 1.728 -99.200 -91.000 HIS 300 0.900 29.049 26.303 6.278 -99.200 -91.000 HIS 307 0.900 16.160 29.065 10.130 -99.200 -91.000 HIS 313 0.900 22.495 34.320 -3.977 -99.200 -91.000 TRP 320 1.040 32.018 22.737 -15.571 -99.200 -91.000 TRP6 320 1.020 31.411 23.381 -13.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mzzA1 VAL 39 HA -0.01 -0.02 0.10 -0.75 4.13 3.45 1mzzA1 VAL 39 HB -0.01 -0.02 0.03 -0.04 2.12 2.07 1mzzA1 VAL 39 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 1mzzA1 VAL 39 HG23 0.00 -0.00 -0.00 -0.04 0.95 0.91 1mzzA1 ASP 40 H -0.05 0.15 -0.01 -0.55 8.40 7.94 1mzzA1 ASP 40 HA -0.04 -0.02 0.34 -0.75 4.63 4.16 1mzzA1 ASP 40 HB2 -0.02 -0.04 -0.01 -0.04 2.71 2.59 1mzzA1 ASP 40 HB3 -0.03 1.00 1.22 -0.04 2.70 4.85 1mzzA1 LEU 41 H -0.08 0.26 0.09 -0.55 8.37 8.09 1mzzA1 LEU 41 HA -0.12 0.05 0.25 -0.75 4.35 3.77 1mzzA1 LEU 41 HB2 -0.19 0.24 0.13 -0.04 1.64 1.78 1mzzA1 LEU 41 HB3 -0.28 0.03 0.09 -0.04 1.64 1.44 1mzzA1 LEU 41 HG -0.24 -0.06 -0.52 -0.04 1.64 0.78 1mzzA1 LEU 41 HD13 -0.80 0.01 -0.14 -0.04 0.93 -0.04 1mzzA1 LEU 41 HD23 -0.31 0.02 -0.10 -0.04 0.89 0.46 1mzzA1 SER 42 H -0.06 0.05 -0.39 -0.55 8.46 7.51 1mzzA1 SER 42 HA -0.06 0.11 0.09 -0.75 4.49 3.87 1mzzA1 SER 42 HB2 -0.04 0.02 0.05 -0.04 3.95 3.94 1mzzA1 SER 42 HB3 -0.04 0.04 0.01 -0.04 3.93 3.90 1mzzA1 ASN 43 H -0.04 -0.06 -0.40 -0.55 8.53 7.47 1mzzA1 ASN 43 HA -0.03 0.24 1.10 -0.75 4.76 5.32 1mzzA1 ASN 43 HB2 -0.02 -0.09 -0.02 -0.04 2.88 2.70 1mzzA1 ASN 43 HB3 -0.02 0.03 -0.04 -0.04 2.79 2.71 1mzzA1 ASN 43 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.95 1mzzA1 ASN 43 HD22 -0.01 0.01 0.01 -0.04 7.74 7.70 1mzzA1 LEU 44 H -0.06 0.46 -0.09 -0.55 8.37 8.13 1mzzA1 LEU 44 HA -0.01 0.11 0.66 -0.75 4.35 4.35 1mzzA1 LEU 44 HB2 -0.07 -0.00 0.01 -0.04 1.64 1.54 1mzzA1 LEU 44 HB3 -0.00 0.11 -0.02 -0.04 1.64 1.68 1mzzA1 LEU 44 HG -0.07 -0.13 0.02 -0.04 1.64 1.42 1mzzA1 LEU 44 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 1mzzA1 LEU 44 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 1mzzA1 PRO 45 HA -0.03 0.04 0.36 -0.51 4.44 4.29 1mzzA1 PRO 45 HB2 -0.02 -0.05 -0.05 -0.04 2.28 2.12 1mzzA1 PRO 45 HB3 -0.03 0.01 0.05 -0.04 2.02 2.01 1mzzA1 PRO 45 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1mzzA1 PRO 45 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 1mzzA1 PRO 45 HD2 0.00 0.33 0.28 -0.04 3.68 4.25 1mzzA1 PRO 45 HD3 -0.01 0.18 0.30 -0.04 3.65 4.08 1mzzA1 ARG 46 H -0.05 0.17 0.23 -0.55 8.46 8.25 1mzzA1 ARG 46 HA -0.07 0.20 0.99 -0.75 4.34 4.71 1mzzA1 ARG 46 HB2 -0.07 -0.05 0.11 -0.04 1.90 1.85 1mzzA1 ARG 46 HB3 -0.09 -0.01 -0.07 -0.04 1.80 1.59 1mzzA1 ARG 46 HG2 -0.07 -0.01 -0.01 -0.04 1.67 1.53 1mzzA1 ARG 46 HG3 -0.06 0.11 -0.20 -0.04 1.67 1.48 1mzzA1 ARG 46 HD2 -0.06 0.01 -0.03 -0.04 3.22 3.11 1mzzA1 ARG 46 HD3 -0.06 -0.04 -0.04 -0.04 3.22 3.04 1mzzA1 VAL 47 H -0.14 0.75 0.38 -0.55 8.24 8.68 1mzzA1 VAL 47 HA -0.20 0.04 0.68 -0.75 4.13 3.90 1mzzA1 VAL 47 HB -0.17 -0.02 0.03 -0.04 2.12 1.91 1mzzA1 VAL 47 HG13 -0.46 0.01 -0.22 -0.04 0.97 0.26 1mzzA1 VAL 47 HG23 -0.06 -0.01 -0.26 -0.04 0.95 0.58 1mzzA1 LYS 48 H -0.25 0.18 0.20 -0.55 8.42 7.99 1mzzA1 LYS 48 HA -0.29 0.19 0.67 -0.75 4.32 4.13 1mzzA1 LYS 48 HB2 -0.14 -0.03 0.02 -0.04 1.87 1.68 1mzzA1 LYS 48 HB3 -0.15 -0.02 0.16 -0.04 1.79 1.75 1mzzA1 LYS 48 HG2 -0.08 -0.05 -0.04 -0.04 1.46 1.26 1mzzA1 LYS 48 HG3 -0.09 -0.01 -0.17 -0.04 1.46 1.16 1mzzA1 LYS 48 HD2 -0.15 0.16 0.18 -0.04 1.69 1.84 1mzzA1 LYS 48 HD3 -0.08 -0.10 -0.09 -0.04 1.68 1.37 1mzzA1 LYS 48 HE2 -0.01 -0.09 -0.03 -0.04 2.99 2.83 1mzzA1 LYS 48 HE3 0.00 0.21 0.08 -0.04 2.99 3.24 1mzzA1 HIS 49 H -0.28 0.53 0.40 -0.55 8.41 8.51 1mzzA1 HIS 49 HA -0.16 0.09 0.70 -0.75 4.63 4.50 1mzzA1 HIS 49 HB2 -0.53 0.02 0.11 -0.04 3.26 2.81 1mzzA1 HIS 49 HB3 -0.35 -0.01 -0.11 -0.04 3.20 2.69 1mzzA1 HIS 49 HD2 -1.39 0.02 -0.11 -0.04 6.97 5.45 1mzzA1 HIS 49 HE1 0.06 -0.01 -0.03 -0.04 7.75 7.73 1mzzA1 THR 50 H 0.06 0.20 0.11 -0.55 8.28 8.10 1mzzA1 THR 50 HA 0.07 0.15 0.97 -0.75 4.39 4.83 1mzzA1 THR 50 HB 0.07 -0.05 0.21 -0.04 4.32 4.52 1mzzA1 THR 50 HG23 0.06 0.07 0.02 -0.04 1.22 1.33 1mzzA1 LEU 51 H 0.14 0.13 0.10 -0.55 8.37 8.19 1mzzA1 LEU 51 HA 0.21 0.05 0.55 -0.75 4.35 4.40 1mzzA1 LEU 51 HB2 0.13 -0.00 0.08 -0.04 1.64 1.81 1mzzA1 LEU 51 HB3 0.14 0.10 -0.01 -0.04 1.64 1.84 1mzzA1 LEU 51 HG 0.27 -0.09 0.01 -0.04 1.64 1.79 1mzzA1 LEU 51 HD13 0.09 0.03 -0.04 -0.04 0.93 0.97 1mzzA1 LEU 51 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1mzzA1 VAL 52 H 0.20 0.18 0.17 -0.55 8.24 8.24 1mzzA1 VAL 52 HA 0.12 0.17 0.72 -0.75 4.13 4.39 1mzzA1 VAL 52 HB 0.15 0.08 -0.03 -0.04 2.12 2.28 1mzzA1 VAL 52 HG13 0.13 0.00 -0.18 -0.04 0.97 0.88 1mzzA1 VAL 52 HG23 0.23 0.03 -0.42 -0.04 0.95 0.75 1mzzA1 PRO 53 HA 0.13 0.09 0.34 -0.51 4.44 4.50 1mzzA1 PRO 53 HB2 0.18 0.02 0.03 -0.04 2.28 2.46 1mzzA1 PRO 53 HB3 0.11 0.09 0.07 -0.04 2.02 2.25 1mzzA1 PRO 53 HG2 0.08 0.00 0.07 -0.04 2.03 2.14 1mzzA1 PRO 53 HG3 0.09 0.06 0.03 -0.04 2.03 2.17 1mzzA1 PRO 53 HD2 0.11 0.07 0.18 -0.04 3.68 4.00 1mzzA1 PRO 53 HD3 0.10 0.12 0.20 -0.04 3.65 4.04 1mzzA1 PRO 54 HA 0.08 0.08 0.43 -0.51 4.44 4.52 1mzzA1 PRO 54 HB2 -0.17 0.02 -0.03 -0.04 2.28 2.06 1mzzA1 PRO 54 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 1mzzA1 PRO 54 HG2 -0.00 0.04 -0.06 -0.04 2.03 1.96 1mzzA1 PRO 54 HG3 0.05 0.25 -0.17 -0.04 2.03 2.12 1mzzA1 PRO 54 HD2 0.09 0.05 0.15 -0.04 3.68 3.93 1mzzA1 PRO 54 HD3 0.14 0.06 0.08 -0.04 3.65 3.89 1mzzA1 PRO 55 HA -0.15 0.13 0.45 -0.51 4.44 4.36 1mzzA1 PRO 55 HB2 -0.30 -0.17 0.15 -0.04 2.28 1.92 1mzzA1 PRO 55 HB3 -0.31 0.05 0.18 -0.04 2.02 1.90 1mzzA1 PRO 55 HG2 -1.08 -0.03 0.01 -0.04 2.03 0.88 1mzzA1 PRO 55 HG3 -0.50 0.07 0.10 -0.04 2.03 1.66 1mzzA1 PRO 55 HD2 -0.26 0.09 0.18 -0.04 3.68 3.65 1mzzA1 PRO 55 HD3 -0.19 0.12 0.37 -0.04 3.65 3.91 1mzzA1 PHE 56 H 0.07 0.41 0.14 -0.55 8.34 8.40 1mzzA1 PHE 56 HA 0.13 0.12 0.70 -0.75 4.62 4.82 1mzzA1 PHE 56 HB2 0.09 0.16 -0.04 -0.04 3.15 3.31 1mzzA1 PHE 56 HB3 0.09 -0.05 0.07 -0.04 3.06 3.13 1mzzA1 PHE 56 HD2 0.09 0.10 -0.01 -0.04 7.28 7.43 1mzzA1 PHE 56 HE2 0.13 0.01 0.00 -0.04 7.38 7.48 1mzzA1 PHE 56 HZ 0.07 0.05 0.00 -0.04 7.32 7.39 1mzzA1 ALA 57 H 0.24 0.26 0.23 -0.55 8.40 8.57 1mzzA1 ALA 57 HA 0.08 0.10 0.65 -0.75 4.34 4.42 1mzzA1 ALA 57 HB3 -0.02 -0.01 -0.11 -0.04 1.41 1.22 1mzzA1 HIS 58 H 0.04 0.13 0.15 -0.55 8.41 8.18 1mzzA1 HIS 58 HA 0.14 0.06 0.26 -0.75 4.63 4.35 1mzzA1 HIS 58 HB2 0.18 0.04 0.19 -0.04 3.26 3.63 1mzzA1 HIS 58 HB3 0.16 -0.06 0.23 -0.04 3.20 3.48 1mzzA1 HIS 58 HD2 0.09 0.21 0.17 -0.04 6.97 7.39 1mzzA1 HIS 58 HE1 -0.14 0.19 0.07 -0.04 7.75 7.83 1mzzA1 ALA 59 H 0.28 0.07 0.19 -0.55 8.40 8.40 1mzzA1 ALA 59 HA 0.14 0.10 0.29 -0.75 4.34 4.12 1mzzA1 ALA 59 HB3 0.11 -0.01 0.10 -0.04 1.41 1.57 1mzzA1 HIS 60 H -0.12 0.37 0.25 -0.55 8.41 8.36 1mzzA1 HIS 60 HA 0.17 0.09 0.58 -0.75 4.63 4.71 1mzzA1 HIS 60 HB2 0.05 0.01 -0.07 -0.04 3.26 3.22 1mzzA1 HIS 60 HB3 -0.03 0.15 -0.31 -0.04 3.20 2.97 1mzzA1 HIS 60 HD2 0.05 0.05 -0.50 -0.04 6.97 6.53 1mzzA1 HIS 60 HE1 0.04 -0.02 -0.11 -0.04 7.75 7.62 1mzzA1 GLU 61 H 0.24 0.24 0.08 -0.55 8.60 8.61 1mzzA1 GLU 61 HA -0.07 0.13 0.84 -0.75 4.29 4.43 1mzzA1 GLU 61 HB2 0.09 -0.07 0.03 -0.04 2.09 2.10 1mzzA1 GLU 61 HB3 0.01 0.16 -0.03 -0.04 1.99 2.09 1mzzA1 GLU 61 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 1mzzA1 GLU 61 HG3 -0.01 0.09 -0.24 -0.04 2.34 2.14 1mzzA1 GLN 62 H -0.07 0.13 0.05 -0.55 8.47 8.03 1mzzA1 GLN 62 HA 0.16 0.05 0.42 -0.75 4.36 4.24 1mzzA1 GLN 62 HB2 -0.15 -0.03 0.11 -0.04 2.15 2.04 1mzzA1 GLN 62 HB3 -0.12 -0.02 -0.05 -0.04 2.02 1.79 1mzzA1 GLN 62 HG2 -0.30 -0.01 0.02 -0.04 2.40 2.08 1mzzA1 GLN 62 HG3 -0.27 -0.01 0.03 -0.04 2.39 2.11 1mzzA1 GLN 62 HE21 -0.49 0.31 0.15 -0.04 6.97 6.90 1mzzA1 GLN 62 HE22 -0.43 -0.01 0.06 -0.04 7.69 7.27 1mzzA1 VAL 63 H -0.03 0.01 -0.10 -0.55 8.24 7.57 1mzzA1 VAL 63 HA -0.04 0.17 0.56 -0.75 4.13 4.06 1mzzA1 VAL 63 HB -0.05 -0.09 -0.01 -0.04 2.12 1.92 1mzzA1 VAL 63 HG13 -0.06 0.06 -0.11 -0.04 0.97 0.81 1mzzA1 VAL 63 HG23 -0.04 -0.03 -0.26 -0.04 0.95 0.57 1mzzA1 ALA 64 H -0.32 0.77 0.29 -0.55 8.40 8.60 1mzzA1 ALA 64 HA -0.44 -0.05 0.16 -0.75 4.34 3.26 1mzzA1 ALA 64 HB3 -0.41 0.00 0.11 -0.04 1.41 1.07 1mzzA1 ALA 65 H -0.07 0.04 0.18 -0.55 8.40 8.01 1mzzA1 ALA 65 HA -0.05 0.11 0.52 -0.75 4.34 4.18 1mzzA1 ALA 65 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 1mzzA1 SER 66 H -0.05 0.08 -0.03 -0.55 8.46 7.92 1mzzA1 SER 66 HA -0.03 0.19 -0.09 -0.75 4.49 3.80 1mzzA1 SER 66 HB2 -0.01 -0.25 0.24 -0.04 3.95 3.89 1mzzA1 SER 66 HB3 -0.01 0.05 0.11 -0.04 3.93 4.03 1mzzA1 GLY 67 H -0.01 0.06 0.09 -0.55 8.43 8.02 1mzzA1 GLY 67 HA2 -0.01 0.10 0.41 -0.51 4.01 4.01 1mzzA1 GLY 67 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1mzzA1 PRO 68 HA 0.05 -0.05 0.17 -0.51 4.44 4.09 1mzzA1 PRO 68 HB2 0.09 -0.04 -0.02 -0.04 2.28 2.26 1mzzA1 PRO 68 HB3 0.07 0.29 -0.06 -0.04 2.02 2.28 1mzzA1 PRO 68 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 1mzzA1 PRO 68 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 1mzzA1 PRO 68 HD2 0.02 0.09 0.14 -0.04 3.68 3.90 1mzzA1 PRO 68 HD3 0.01 0.10 0.23 -0.04 3.65 3.95 1mzzA1 VAL 69 H 0.07 0.03 0.20 -0.55 8.24 7.99 1mzzA1 VAL 69 HA 0.04 0.32 0.96 -0.75 4.13 4.69 1mzzA1 VAL 69 HB 0.00 0.09 -0.01 -0.04 2.12 2.16 1mzzA1 VAL 69 HG13 0.02 0.03 -0.20 -0.04 0.97 0.78 1mzzA1 VAL 69 HG23 0.06 -0.04 -0.19 -0.04 0.95 0.74 1mzzA1 ILE 70 H -0.01 0.72 0.32 -0.55 8.25 8.73 1mzzA1 ILE 70 HA 0.07 0.04 0.71 -0.75 4.18 4.25 1mzzA1 ILE 70 HB -0.06 -0.01 0.10 -0.04 1.89 1.88 1mzzA1 ILE 70 HG12 -0.14 -0.04 -0.12 -0.04 1.49 1.15 1mzzA1 ILE 70 HG13 -0.05 0.04 -0.20 -0.04 1.21 0.97 1mzzA1 ILE 70 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.59 1mzzA1 ILE 70 HD13 -0.16 0.00 -0.08 -0.04 0.88 0.60 1mzzA1 ASN 71 H -0.01 0.73 0.22 -0.55 8.53 8.92 1mzzA1 ASN 71 HA -0.10 0.18 0.80 -0.75 4.76 4.89 1mzzA1 ASN 71 HB2 0.05 -0.03 0.23 -0.04 2.88 3.08 1mzzA1 ASN 71 HB3 -0.24 0.03 0.00 -0.04 2.79 2.54 1mzzA1 ASN 71 HD21 0.21 -0.06 -0.04 -0.04 7.03 7.10 1mzzA1 ASN 71 HD22 0.63 0.08 -0.01 -0.04 7.74 8.39 1mzzA1 GLU 72 H -0.29 0.86 0.43 -0.55 8.60 9.05 1mzzA1 GLU 72 HA -0.11 0.31 1.07 -0.75 4.29 4.81 1mzzA1 GLU 72 HB2 -0.17 -0.08 0.07 -0.04 2.09 1.86 1mzzA1 GLU 72 HB3 -0.08 0.02 -0.01 -0.04 1.99 1.88 1mzzA1 GLU 72 HG2 -0.08 0.01 -0.13 -0.04 2.34 2.10 1mzzA1 GLU 72 HG3 -0.13 0.02 -0.18 -0.04 2.34 2.01 1mzzA1 PHE 73 H 0.11 0.64 0.45 -0.55 8.34 8.98 1mzzA1 PHE 73 HA 0.03 0.19 0.94 -0.75 4.62 5.02 1mzzA1 PHE 73 HB2 -0.01 -0.04 -0.05 -0.04 3.15 3.01 1mzzA1 PHE 73 HB3 -0.00 0.03 -0.09 -0.04 3.06 2.96 1mzzA1 PHE 73 HD2 -0.06 0.02 -0.12 -0.04 7.28 7.07 1mzzA1 PHE 73 HE2 -0.38 -0.00 -0.10 -0.04 7.38 6.86 1mzzA1 PHE 73 HZ -0.37 0.07 -0.08 -0.04 7.32 6.90 1mzzA1 GLU 74 H 0.18 0.32 0.26 -0.55 8.60 8.82 1mzzA1 GLU 74 HA 0.10 0.29 1.03 -0.75 4.29 4.96 1mzzA1 GLU 74 HB2 0.05 -0.02 -0.07 -0.04 2.09 2.01 1mzzA1 GLU 74 HB3 0.07 -0.01 0.06 -0.04 1.99 2.07 1mzzA1 GLU 74 HG2 0.06 -0.02 -0.36 -0.04 2.34 1.98 1mzzA1 GLU 74 HG3 0.06 0.11 0.02 -0.04 2.34 2.50 1mzzA1 MET 75 H 0.08 0.70 0.37 -0.55 8.47 9.07 1mzzA1 MET 75 HA 0.09 0.19 0.86 -0.75 4.52 4.91 1mzzA1 MET 75 HB2 0.08 -0.04 -0.03 -0.04 2.15 2.12 1mzzA1 MET 75 HB3 0.17 -0.01 0.01 -0.04 2.03 2.16 1mzzA1 MET 75 HG2 0.06 0.15 -0.13 -0.04 2.63 2.68 1mzzA1 MET 75 HG3 -0.00 -0.10 -0.44 -0.04 2.56 1.98 1mzzA1 MET 75 HE3 -0.72 -0.02 -0.20 -0.04 2.10 1.13 1mzzA1 ARG 76 H 0.08 0.17 0.22 -0.55 8.46 8.39 1mzzA1 ARG 76 HA 0.06 0.26 1.00 -0.75 4.34 4.91 1mzzA1 ARG 76 HB2 0.04 -0.06 -0.02 -0.04 1.90 1.82 1mzzA1 ARG 76 HB3 0.02 0.14 0.01 -0.04 1.80 1.93 1mzzA1 ARG 76 HG2 0.04 0.01 0.04 -0.04 1.67 1.72 1mzzA1 ARG 76 HG3 0.05 -0.11 -0.09 -0.04 1.67 1.48 1mzzA1 ARG 76 HD2 0.04 0.01 -0.04 -0.04 3.22 3.18 1mzzA1 ARG 76 HD3 0.04 0.00 -0.02 -0.04 3.22 3.19 1mzzA1 ILE 77 H -0.01 0.68 0.35 -0.55 8.25 8.73 1mzzA1 ILE 77 HA -0.17 0.17 0.85 -0.75 4.18 4.28 1mzzA1 ILE 77 HB -0.21 -0.02 0.22 -0.04 1.89 1.83 1mzzA1 ILE 77 HG12 -0.53 -0.01 -0.07 -0.04 1.49 0.84 1mzzA1 ILE 77 HG13 -0.31 -0.03 -0.06 -0.04 1.21 0.77 1mzzA1 ILE 77 HG23 -0.97 -0.01 -0.15 -0.04 0.93 -0.23 1mzzA1 ILE 77 HD13 0.00 0.03 -0.07 -0.04 0.88 0.80 1mzzA1 ILE 78 H -0.13 0.64 0.36 -0.55 8.25 8.56 1mzzA1 ILE 78 HA -0.06 0.29 1.15 -0.75 4.18 4.82 1mzzA1 ILE 78 HB -0.04 -0.10 0.11 -0.04 1.89 1.83 1mzzA1 ILE 78 HG12 0.00 -0.06 -0.21 -0.04 1.49 1.18 1mzzA1 ILE 78 HG13 0.01 0.06 -0.19 -0.04 1.21 1.05 1mzzA1 ILE 78 HG23 -0.02 0.02 -0.30 -0.04 0.93 0.59 1mzzA1 ILE 78 HD13 -0.00 0.07 -0.16 -0.04 0.88 0.75 1mzzA1 GLU 79 H -0.04 0.18 0.09 -0.55 8.60 8.27 1mzzA1 GLU 79 HA -0.08 0.19 0.64 -0.75 4.29 4.28 1mzzA1 GLU 79 HB2 0.00 -0.03 0.19 -0.04 2.09 2.21 1mzzA1 GLU 79 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 1mzzA1 GLU 79 HG2 -0.02 0.08 0.02 -0.04 2.34 2.38 1mzzA1 GLU 79 HG3 -0.04 -0.05 -0.06 -0.04 2.34 2.15 1mzzA1 LYS 80 H -0.04 0.67 0.23 -0.55 8.42 8.73 1mzzA1 LYS 80 HA 0.00 0.06 0.44 -0.75 4.32 4.07 1mzzA1 LYS 80 HB2 -0.00 0.03 0.09 -0.04 1.87 1.95 1mzzA1 LYS 80 HB3 -0.01 0.08 -0.18 -0.04 1.79 1.64 1mzzA1 LYS 80 HG2 -0.03 -0.02 -0.29 -0.04 1.46 1.07 1mzzA1 LYS 80 HG3 -0.02 0.02 -0.36 -0.04 1.46 1.06 1mzzA1 LYS 80 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.60 1mzzA1 LYS 80 HD3 -0.00 -0.06 -0.13 -0.04 1.68 1.45 1mzzA1 LYS 80 HE2 -0.01 -0.11 -0.11 -0.04 2.99 2.72 1mzzA1 LYS 80 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.81 1mzzA1 GLU 81 H 0.01 0.15 0.19 -0.55 8.60 8.41 1mzzA1 GLU 81 HA 0.03 0.09 0.81 -0.75 4.29 4.47 1mzzA1 GLU 81 HB2 0.03 -0.00 0.11 -0.04 2.09 2.19 1mzzA1 GLU 81 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 1mzzA1 GLU 81 HG2 0.16 0.12 -0.08 -0.04 2.34 2.50 1mzzA1 GLU 81 HG3 0.09 -0.06 -0.14 -0.04 2.34 2.20 1mzzA1 VAL 82 H 0.01 0.67 0.45 -0.55 8.24 8.82 1mzzA1 VAL 82 HA 0.01 0.20 0.87 -0.75 4.13 4.46 1mzzA1 VAL 82 HB -0.07 0.05 0.07 -0.04 2.12 2.14 1mzzA1 VAL 82 HG13 -0.04 0.03 -0.23 -0.04 0.97 0.69 1mzzA1 VAL 82 HG23 -0.13 0.01 -0.10 -0.04 0.95 0.68 1mzzA1 GLN 83 H -0.08 0.26 0.15 -0.55 8.47 8.25 1mzzA1 GLN 83 HA -0.52 0.09 0.72 -0.75 4.36 3.90 1mzzA1 GLN 83 HB2 -0.08 -0.04 -0.01 -0.04 2.15 1.98 1mzzA1 GLN 83 HB3 -0.13 0.02 0.14 -0.04 2.02 2.00 1mzzA1 GLN 83 HG2 -0.32 -0.04 -0.33 -0.04 2.40 1.68 1mzzA1 GLN 83 HG3 -0.87 0.10 0.03 -0.04 2.39 1.61 1mzzA1 GLN 83 HE21 -0.05 -0.08 0.03 -0.04 6.97 6.83 1mzzA1 GLN 83 HE22 -0.28 0.33 0.02 -0.04 7.69 7.72 1mzzA1 LEU 84 H -0.45 0.47 0.43 -0.55 8.37 8.28 1mzzA1 LEU 84 HA -0.25 0.23 0.69 -0.75 4.35 4.27 1mzzA1 LEU 84 HB2 -0.62 0.00 -0.03 -0.04 1.64 0.95 1mzzA1 LEU 84 HB3 -0.50 -0.05 0.01 -0.04 1.64 1.06 1mzzA1 LEU 84 HG -0.35 -0.04 -0.15 -0.04 1.64 1.06 1mzzA1 LEU 84 HD13 -0.42 -0.01 -0.18 -0.04 0.93 0.29 1mzzA1 LEU 84 HD23 -0.36 0.03 -0.13 -0.04 0.89 0.39 1mzzA1 ASP 85 H -0.40 0.53 0.21 -0.55 8.40 8.20 1mzzA1 ASP 85 HA -0.14 0.19 0.71 -0.75 4.63 4.64 1mzzA1 ASP 85 HB2 -0.15 0.13 -0.46 -0.04 2.71 2.19 1mzzA1 ASP 85 HB3 -0.16 -0.08 -0.13 -0.04 2.70 2.30 1mzzA1 GLU 86 H -0.07 0.17 0.13 -0.55 8.60 8.29 1mzzA1 GLU 86 HA -0.07 0.08 0.35 -0.75 4.29 3.89 1mzzA1 GLU 86 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.15 1mzzA1 GLU 86 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 1mzzA1 GLU 86 HG2 -0.02 0.02 0.08 -0.04 2.34 2.37 1mzzA1 GLU 86 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 1mzzA1 ASP 87 H -0.01 0.05 -0.33 -0.55 8.40 7.57 1mzzA1 ASP 87 HA 0.07 0.33 1.08 -0.75 4.63 5.35 1mzzA1 ASP 87 HB2 0.15 -0.01 0.20 -0.04 2.71 3.00 1mzzA1 ASP 87 HB3 0.07 -0.01 -0.07 -0.04 2.70 2.65 1mzzA1 ALA 88 H -0.32 0.57 -0.15 -0.55 8.40 7.95 1mzzA1 ALA 88 HA -0.08 0.16 0.77 -0.75 4.34 4.43 1mzzA1 ALA 88 HB3 -0.70 0.01 -0.10 -0.04 1.41 0.58 1mzzA1 TYR 89 H 0.01 0.34 0.19 -0.55 8.29 8.27 1mzzA1 TYR 89 HA -0.14 0.15 1.18 -0.75 4.56 5.00 1mzzA1 TYR 89 HB2 -0.03 -0.02 -0.14 -0.04 3.06 2.84 1mzzA1 TYR 89 HB3 -0.03 0.02 -0.17 -0.04 2.98 2.75 1mzzA1 TYR 89 HD2 -0.04 0.03 -0.29 -0.04 7.15 6.81 1mzzA1 TYR 89 HE2 -0.03 0.01 -0.12 -0.04 6.85 6.68 1mzzA1 LEU 90 H 0.03 0.73 0.35 -0.55 8.37 8.93 1mzzA1 LEU 90 HA 0.04 0.11 0.70 -0.75 4.35 4.45 1mzzA1 LEU 90 HB2 -0.23 -0.02 -0.18 -0.04 1.64 1.17 1mzzA1 LEU 90 HB3 -0.20 0.02 0.01 -0.04 1.64 1.43 1mzzA1 LEU 90 HG -0.09 -0.03 -0.65 -0.04 1.64 0.82 1mzzA1 LEU 90 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.85 1mzzA1 LEU 90 HD23 -0.39 0.01 -0.13 -0.04 0.89 0.34 1mzzA1 GLN 91 H 0.12 0.14 0.10 -0.55 8.47 8.28 1mzzA1 GLN 91 HA 0.04 0.05 0.63 -0.75 4.36 4.33 1mzzA1 GLN 91 HB2 0.12 -0.02 0.03 -0.04 2.15 2.24 1mzzA1 GLN 91 HB3 0.07 -0.04 -0.22 -0.04 2.02 1.78 1mzzA1 GLN 91 HG2 0.21 -0.04 -0.11 -0.04 2.40 2.42 1mzzA1 GLN 91 HG3 0.18 0.03 -0.52 -0.04 2.39 2.04 1mzzA1 GLN 91 HE21 0.05 0.00 -0.09 -0.04 6.97 6.90 1mzzA1 GLN 91 HE22 0.10 0.24 -0.04 -0.04 7.69 7.94 1mzzA1 ALA 92 H -0.04 0.56 0.28 -0.55 8.40 8.65 1mzzA1 ALA 92 HA -0.13 0.23 0.69 -0.75 4.34 4.37 1mzzA1 ALA 92 HB3 -0.09 0.02 0.01 -0.04 1.41 1.31 1mzzA1 MET 93 H -0.16 0.78 0.20 -0.55 8.47 8.74 1mzzA1 MET 93 HA -0.16 0.04 0.71 -0.75 4.52 4.35 1mzzA1 MET 93 HB2 -0.28 0.03 0.01 -0.04 2.15 1.87 1mzzA1 MET 93 HB3 -0.18 -0.03 -0.08 -0.04 2.03 1.70 1mzzA1 MET 93 HG2 -0.01 -0.06 -0.05 -0.04 2.63 2.46 1mzzA1 MET 93 HG3 -0.23 0.05 -0.27 -0.04 2.56 2.07 1mzzA1 MET 93 HE3 -1.55 -0.01 -0.10 -0.04 2.10 0.40 1mzzA1 THR 94 H -0.21 0.34 0.12 -0.55 8.28 7.99 1mzzA1 THR 94 HA -0.14 0.36 0.93 -0.75 4.39 4.78 1mzzA1 THR 94 HB 0.00 0.37 -0.17 -0.04 4.32 4.48 1mzzA1 THR 94 HG23 -0.06 0.03 -0.43 -0.04 1.22 0.72 1mzzA1 PHE 95 H 0.11 0.27 0.19 -0.55 8.34 8.35 1mzzA1 PHE 95 HA -0.00 0.13 0.95 -0.75 4.62 4.94 1mzzA1 PHE 95 HB2 0.15 0.00 0.16 -0.04 3.15 3.42 1mzzA1 PHE 95 HB3 0.09 0.02 -0.07 -0.04 3.06 3.06 1mzzA1 PHE 95 HD2 0.07 0.01 -0.12 -0.04 7.28 7.21 1mzzA1 PHE 95 HE2 0.06 0.06 -0.41 -0.04 7.38 7.05 1mzzA1 PHE 95 HZ 0.03 0.06 -0.25 -0.04 7.32 7.11 1mzzA1 ASP 96 H 0.11 1.02 0.32 -0.55 8.40 9.30 1mzzA1 ASP 96 HA 0.07 0.05 0.43 -0.75 4.63 4.43 1mzzA1 ASP 96 HB2 0.16 0.12 -0.33 -0.04 2.71 2.61 1mzzA1 ASP 96 HB3 0.10 0.05 0.22 -0.04 2.70 3.03 1mzzA1 GLY 97 H 0.04 0.02 -0.61 -0.55 8.43 7.33 1mzzA1 GLY 97 HA2 0.00 -0.01 0.11 -0.51 4.01 3.61 1mzzA1 GLY 97 HA3 0.02 0.06 0.12 -0.51 4.01 3.71 1mzzA1 SER 98 H 0.08 0.34 -0.25 -0.55 8.46 8.08 1mzzA1 SER 98 HA 0.02 0.14 0.74 -0.75 4.49 4.64 1mzzA1 SER 98 HB2 0.04 0.08 -0.02 -0.04 3.95 4.01 1mzzA1 SER 98 HB3 0.06 -0.05 -0.06 -0.04 3.93 3.84 1mzzA1 ILE 99 H -0.00 0.25 0.04 -0.55 8.25 8.00 1mzzA1 ILE 99 HA 0.04 0.15 0.79 -0.75 4.18 4.40 1mzzA1 ILE 99 HB -0.02 -0.01 0.12 -0.04 1.89 1.94 1mzzA1 ILE 99 HG12 -0.01 0.16 -0.00 -0.04 1.49 1.60 1mzzA1 ILE 99 HG13 -0.03 -0.07 -0.33 -0.04 1.21 0.74 1mzzA1 ILE 99 HG23 0.05 -0.00 -0.11 -0.04 0.93 0.83 1mzzA1 ILE 99 HD13 -0.08 -0.00 -0.08 -0.04 0.88 0.68 1mzzA1 PRO 100 HA 0.04 0.16 0.44 -0.51 4.44 4.57 1mzzA1 PRO 100 HB2 0.13 0.09 0.05 -0.04 2.28 2.51 1mzzA1 PRO 100 HB3 -0.05 -0.10 0.05 -0.04 2.02 1.88 1mzzA1 PRO 100 HG2 -0.15 0.13 -0.09 -0.04 2.03 1.88 1mzzA1 PRO 100 HG3 -0.82 -0.15 0.06 -0.04 2.03 1.08 1mzzA1 PRO 100 HD2 -0.15 0.16 0.32 -0.04 3.68 3.96 1mzzA1 PRO 100 HD3 -0.17 -0.05 0.36 -0.04 3.65 3.76 1mzzA1 GLY 101 H 0.12 0.57 0.47 -0.55 8.43 9.03 1mzzA1 GLY 101 HA2 0.23 0.33 0.52 -0.51 4.01 4.57 1mzzA1 GLY 101 HA3 0.29 -0.14 0.29 -0.51 4.01 3.94 1mzzA1 PRO 102 HA 0.21 0.12 0.25 -0.51 4.44 4.51 1mzzA1 PRO 102 HB2 0.15 0.02 -0.01 -0.04 2.28 2.40 1mzzA1 PRO 102 HB3 0.15 0.13 0.03 -0.04 2.02 2.29 1mzzA1 PRO 102 HG2 0.10 -0.05 -0.06 -0.04 2.03 1.97 1mzzA1 PRO 102 HG3 0.12 0.01 -0.02 -0.04 2.03 2.11 1mzzA1 PRO 102 HD2 0.24 -0.05 0.09 -0.04 3.68 3.92 1mzzA1 PRO 102 HD3 0.18 0.30 0.17 -0.04 3.65 4.26 1mzzA1 LEU 103 H 0.17 0.20 0.19 -0.55 8.37 8.38 1mzzA1 LEU 103 HA -0.23 0.22 0.45 -0.75 4.35 4.04 1mzzA1 LEU 103 HB2 -0.00 0.02 0.04 -0.04 1.64 1.65 1mzzA1 LEU 103 HB3 0.02 -0.03 0.13 -0.04 1.64 1.71 1mzzA1 LEU 103 HG -0.19 0.02 -0.44 -0.04 1.64 1.00 1mzzA1 LEU 103 HD13 -0.50 0.04 -0.15 -0.04 0.93 0.28 1mzzA1 LEU 103 HD23 -0.14 -0.03 -0.21 -0.04 0.89 0.48 1mzzA1 MET 104 H -0.09 0.39 0.43 -0.55 8.47 8.65 1mzzA1 MET 104 HA -0.02 0.15 0.80 -0.75 4.52 4.70 1mzzA1 MET 104 HB2 -0.15 -0.06 0.14 -0.04 2.15 2.03 1mzzA1 MET 104 HB3 -0.58 -0.00 -0.08 -0.04 2.03 1.33 1mzzA1 MET 104 HG2 -1.52 0.01 -0.09 -0.04 2.63 0.98 1mzzA1 MET 104 HG3 -0.34 0.13 -0.24 -0.04 2.56 2.07 1mzzA1 MET 104 HE3 -0.58 0.01 -0.19 -0.04 2.10 1.30 1mzzA1 ILE 105 H 0.49 0.27 0.13 -0.55 8.25 8.59 1mzzA1 ILE 105 HA -0.10 0.30 1.06 -0.75 4.18 4.68 1mzzA1 ILE 105 HB -0.38 0.01 -0.05 -0.04 1.89 1.43 1mzzA1 ILE 105 HG12 -0.30 0.02 -0.12 -0.04 1.49 1.05 1mzzA1 ILE 105 HG13 -0.38 -0.10 -0.57 -0.04 1.21 0.12 1mzzA1 ILE 105 HG23 -0.32 -0.01 -0.21 -0.04 0.93 0.36 1mzzA1 ILE 105 HD13 -0.84 0.02 -0.18 -0.04 0.88 -0.16 1mzzA1 VAL 106 H -0.08 0.65 0.35 -0.55 8.24 8.62 1mzzA1 VAL 106 HA 0.06 0.18 0.82 -0.75 4.13 4.43 1mzzA1 VAL 106 HB 0.07 -0.07 0.12 -0.04 2.12 2.20 1mzzA1 VAL 106 HG13 0.21 -0.01 -0.33 -0.04 0.97 0.80 1mzzA1 VAL 106 HG23 0.02 0.01 -0.29 -0.04 0.95 0.64 1mzzA1 HIS 107 H 0.12 0.14 0.17 -0.55 8.41 8.30 1mzzA1 HIS 107 HA 0.05 0.29 1.21 -0.75 4.63 5.42 1mzzA1 HIS 107 HB2 0.04 -0.06 0.06 -0.04 3.26 3.25 1mzzA1 HIS 107 HB3 0.03 0.02 0.04 -0.04 3.20 3.24 1mzzA1 HIS 107 HD2 0.01 0.25 -0.23 -0.04 6.97 6.96 1mzzA1 HIS 107 HE1 0.08 -0.07 -0.11 -0.04 7.75 7.61 1mzzA1 GLU 108 H 0.16 0.65 0.17 -0.55 8.60 9.03 1mzzA1 GLU 108 HA 0.07 0.17 0.33 -0.75 4.29 4.10 1mzzA1 GLU 108 HB2 0.13 0.02 -0.03 -0.04 2.09 2.17 1mzzA1 GLU 108 HB3 0.13 -0.14 0.07 -0.04 1.99 2.01 1mzzA1 GLU 108 HG2 0.09 0.07 -0.35 -0.04 2.34 2.10 1mzzA1 GLU 108 HG3 0.12 -0.02 -0.36 -0.04 2.34 2.04 1mzzA1 GLY 109 H -0.02 0.64 0.25 -0.55 8.43 8.76 1mzzA1 GLY 109 HA2 -0.07 -0.03 0.34 -0.51 4.01 3.73 1mzzA1 GLY 109 HA3 -0.01 0.13 0.80 -0.51 4.01 4.43 1mzzA1 ASP 110 H -0.01 0.57 -0.08 -0.55 8.40 8.33 1mzzA1 ASP 110 HA 0.01 0.01 0.56 -0.75 4.63 4.46 1mzzA1 ASP 110 HB2 0.00 0.04 0.14 -0.04 2.71 2.86 1mzzA1 ASP 110 HB3 0.02 0.19 0.20 -0.04 2.70 3.07 1mzzA1 TYR 111 H 0.18 0.70 0.42 -0.55 8.29 9.03 1mzzA1 TYR 111 HA -0.18 0.14 1.08 -0.75 4.56 4.84 1mzzA1 TYR 111 HB2 -0.10 -0.05 0.06 -0.04 3.06 2.93 1mzzA1 TYR 111 HB3 -0.16 -0.00 -0.04 -0.04 2.98 2.73 1mzzA1 TYR 111 HD2 -0.06 0.02 -0.18 -0.04 7.15 6.89 1mzzA1 TYR 111 HE2 -0.02 0.00 -0.10 -0.04 6.85 6.69 1mzzA1 VAL 112 H -0.48 0.63 0.34 -0.55 8.24 8.19 1mzzA1 VAL 112 HA -0.13 0.23 1.04 -0.75 4.13 4.51 1mzzA1 VAL 112 HB -1.85 -0.05 0.10 -0.04 2.12 0.29 1mzzA1 VAL 112 HG13 -0.28 -0.00 -0.25 -0.04 0.97 0.41 1mzzA1 VAL 112 HG23 -0.31 -0.00 -0.28 -0.04 0.95 0.32 1mzzA1 GLU 113 H -0.04 0.94 0.29 -0.55 8.60 9.24 1mzzA1 GLU 113 HA -0.07 0.32 1.23 -0.75 4.29 5.01 1mzzA1 GLU 113 HB2 -0.06 -0.07 -0.15 -0.04 2.09 1.77 1mzzA1 GLU 113 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.99 1mzzA1 GLU 113 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.09 1mzzA1 GLU 113 HG3 -0.02 0.06 -0.11 -0.04 2.34 2.23 1mzzA1 LEU 114 H 0.03 0.53 0.27 -0.55 8.37 8.66 1mzzA1 LEU 114 HA 0.15 0.32 1.08 -0.75 4.35 5.15 1mzzA1 LEU 114 HB2 0.16 -0.04 -0.13 -0.04 1.64 1.59 1mzzA1 LEU 114 HB3 0.16 -0.03 0.04 -0.04 1.64 1.77 1mzzA1 LEU 114 HG 0.11 -0.01 -0.79 -0.04 1.64 0.91 1mzzA1 LEU 114 HD13 0.09 0.04 -0.28 -0.04 0.93 0.74 1mzzA1 LEU 114 HD23 0.18 -0.02 -0.23 -0.04 0.89 0.79 1mzzA1 THR 115 H 0.09 0.68 0.44 -0.55 8.28 8.94 1mzzA1 THR 115 HA 0.06 0.27 1.01 -0.75 4.39 4.97 1mzzA1 THR 115 HB 0.05 -0.06 0.24 -0.04 4.32 4.51 1mzzA1 THR 115 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 1mzzA1 LEU 116 H 0.07 0.71 0.37 -0.55 8.37 8.98 1mzzA1 LEU 116 HA 0.09 0.23 1.02 -0.75 4.35 4.94 1mzzA1 LEU 116 HB2 0.11 -0.03 -0.11 -0.04 1.64 1.56 1mzzA1 LEU 116 HB3 0.09 0.00 0.05 -0.04 1.64 1.75 1mzzA1 LEU 116 HG 0.12 0.02 -0.37 -0.04 1.64 1.37 1mzzA1 LEU 116 HD13 0.20 0.02 -0.14 -0.04 0.93 0.96 1mzzA1 LEU 116 HD23 0.16 0.02 -0.26 -0.04 0.89 0.77 1mzzA1 ILE 117 H 0.08 0.46 0.34 -0.55 8.25 8.58 1mzzA1 ILE 117 HA 0.05 0.21 0.89 -0.75 4.18 4.58 1mzzA1 ILE 117 HB 0.05 -0.02 0.23 -0.04 1.89 2.11 1mzzA1 ILE 117 HG12 0.04 0.01 -0.19 -0.04 1.49 1.31 1mzzA1 ILE 117 HG13 0.05 -0.08 -0.44 -0.04 1.21 0.70 1mzzA1 ILE 117 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.68 1mzzA1 ILE 117 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 1mzzA1 ASN 118 H 0.05 0.81 0.29 -0.55 8.53 9.14 1mzzA1 ASN 118 HA 0.04 0.08 0.89 -0.75 4.76 5.01 1mzzA1 ASN 118 HB2 0.10 -0.01 -0.11 -0.04 2.88 2.82 1mzzA1 ASN 118 HB3 0.08 0.08 0.07 -0.04 2.79 2.98 1mzzA1 ASN 118 HD21 0.21 0.33 -0.00 -0.04 7.03 7.53 1mzzA1 ASN 118 HD22 0.13 0.32 -0.28 -0.04 7.74 7.87 1mzzA1 PRO 119 HA 0.03 0.13 0.52 -0.51 4.44 4.62 1mzzA1 PRO 119 HB2 0.02 -0.08 0.04 -0.04 2.28 2.21 1mzzA1 PRO 119 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1mzzA1 PRO 119 HG2 0.01 0.01 0.17 -0.04 2.03 2.17 1mzzA1 PRO 119 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 1mzzA1 PRO 119 HD2 -0.00 0.24 0.39 -0.04 3.68 4.27 1mzzA1 PRO 119 HD3 0.02 0.09 -0.11 -0.04 3.65 3.61 1mzzA1 PRO 120 HA 0.03 0.11 0.19 -0.51 4.44 4.26 1mzzA1 PRO 120 HB2 0.02 0.05 0.02 -0.04 2.28 2.33 1mzzA1 PRO 120 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1mzzA1 PRO 120 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 1mzzA1 PRO 120 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1mzzA1 PRO 120 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 1mzzA1 PRO 120 HD3 0.02 0.16 0.21 -0.04 3.65 4.01 1mzzA1 GLU 121 H 0.02 0.04 -0.19 -0.55 8.60 7.93 1mzzA1 GLU 121 HA 0.02 0.19 0.78 -0.75 4.29 4.52 1mzzA1 GLU 121 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 1mzzA1 GLU 121 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 1mzzA1 GLU 121 HG2 0.02 0.05 -0.18 -0.04 2.34 2.18 1mzzA1 GLU 121 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 1mzzA1 ASN 122 H 0.04 0.46 -0.27 -0.55 8.53 8.21 1mzzA1 ASN 122 HA 0.05 0.03 0.57 -0.75 4.76 4.65 1mzzA1 ASN 122 HB2 0.08 0.21 0.05 -0.04 2.88 3.18 1mzzA1 ASN 122 HB3 0.15 -0.13 0.06 -0.04 2.79 2.83 1mzzA1 ASN 122 HD21 -0.06 0.44 0.02 -0.04 7.03 7.39 1mzzA1 ASN 122 HD22 0.03 -0.05 0.08 -0.04 7.74 7.76 1mzzA1 THR 123 H 0.09 -0.05 0.22 -0.55 8.28 8.00 1mzzA1 THR 123 HA 0.04 0.41 0.85 -0.75 4.39 4.95 1mzzA1 THR 123 HB 0.04 -0.04 0.04 -0.04 4.32 4.33 1mzzA1 THR 123 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 1mzzA1 MET 124 H 0.10 -0.08 0.12 -0.55 8.47 8.06 1mzzA1 MET 124 HA 0.00 0.29 1.05 -0.75 4.52 5.11 1mzzA1 MET 124 HB2 -0.39 0.12 -0.14 -0.04 2.15 1.70 1mzzA1 MET 124 HB3 0.01 0.04 0.12 -0.04 2.03 2.16 1mzzA1 MET 124 HG2 0.05 -0.18 -0.02 -0.04 2.63 2.44 1mzzA1 MET 124 HG3 -0.05 0.00 -0.03 -0.04 2.56 2.44 1mzzA1 MET 124 HE3 0.01 -0.05 -0.04 -0.04 2.10 1.98 1mzzA1 PRO 125 HA -0.03 0.30 0.63 -0.51 4.44 4.83 1mzzA1 PRO 125 HB2 -0.07 -0.04 -0.08 -0.04 2.28 2.05 1mzzA1 PRO 125 HB3 -0.02 0.02 -0.07 -0.04 2.02 1.91 1mzzA1 PRO 125 HG2 -0.04 -0.00 0.03 -0.04 2.03 1.98 1mzzA1 PRO 125 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1mzzA1 PRO 125 HD2 -0.05 0.06 0.18 -0.04 3.68 3.83 1mzzA1 PRO 125 HD3 -0.02 0.12 0.25 -0.04 3.65 3.95 1mzzA1 HIS 126 H 0.05 0.55 0.33 -0.55 8.41 8.79 1mzzA1 HIS 126 HA -0.02 0.06 0.55 -0.75 4.63 4.47 1mzzA1 HIS 126 HB2 0.01 0.01 -0.05 -0.04 3.26 3.19 1mzzA1 HIS 126 HB3 -0.03 -0.00 0.03 -0.04 3.20 3.16 1mzzA1 HIS 126 HD2 0.01 0.05 -0.12 -0.04 6.97 6.87 1mzzA1 HIS 126 HE1 -0.10 -0.04 -0.08 -0.04 7.75 7.49 1mzzA1 ASN 127 H 0.11 0.17 0.08 -0.55 8.53 8.35 1mzzA1 ASN 127 HA 0.10 0.40 0.42 -0.75 4.76 4.92 1mzzA1 ASN 127 HB2 0.05 -0.07 -0.15 -0.04 2.88 2.66 1mzzA1 ASN 127 HB3 0.03 0.02 -0.43 -0.04 2.79 2.37 1mzzA1 ASN 127 HD21 0.01 0.27 -0.23 -0.04 7.03 7.04 1mzzA1 ASN 127 HD22 0.01 0.42 -0.00 -0.04 7.74 8.13 1mzzA1 ILE 128 H 0.06 0.31 0.02 -0.55 8.25 8.09 1mzzA1 ILE 128 HA 0.08 0.24 0.72 -0.75 4.18 4.47 1mzzA1 ILE 128 HB 0.05 0.06 -0.42 -0.04 1.89 1.54 1mzzA1 ILE 128 HG12 -0.88 -0.02 -0.50 -0.04 1.49 0.05 1mzzA1 ILE 128 HG13 -0.41 -0.01 -0.27 -0.04 1.21 0.49 1mzzA1 ILE 128 HG23 0.10 -0.00 -0.26 -0.04 0.93 0.73 1mzzA1 ILE 128 HD13 -1.14 -0.00 -0.27 -0.04 0.88 -0.58 1mzzA1 ASP 129 H -0.22 0.54 0.15 -0.55 8.40 8.32 1mzzA1 ASP 129 HA -0.05 0.08 0.44 -0.75 4.63 4.34 1mzzA1 ASP 129 HB2 -0.13 -0.01 -0.10 -0.04 2.71 2.43 1mzzA1 ASP 129 HB3 -0.50 0.13 0.06 -0.04 2.70 2.35 1mzzA1 PHE 130 H 0.06 0.80 0.23 -0.55 8.34 8.87 1mzzA1 PHE 130 HA -0.08 0.12 0.78 -0.75 4.62 4.69 1mzzA1 PHE 130 HB2 -0.64 0.16 0.19 -0.04 3.15 2.81 1mzzA1 PHE 130 HB3 -0.51 -0.14 -0.03 -0.04 3.06 2.34 1mzzA1 PHE 130 HD2 -0.07 0.06 -0.13 -0.04 7.28 7.10 1mzzA1 PHE 130 HE2 -0.15 0.02 -0.20 -0.04 7.38 7.01 1mzzA1 PHE 130 HZ -0.29 0.01 -0.21 -0.04 7.32 6.79 1mzzA1 HIS 131 H 0.10 0.71 0.27 -0.55 8.41 8.95 1mzzA1 HIS 131 HA 0.00 0.06 0.45 -0.75 4.63 4.39 1mzzA1 HIS 131 HB2 0.27 -0.02 0.18 -0.04 3.26 3.66 1mzzA1 HIS 131 HB3 0.24 0.01 0.16 -0.04 3.20 3.57 1mzzA1 HIS 131 HD2 0.02 -0.10 -0.24 -0.04 6.97 6.59 1mzzA1 HIS 131 HE1 0.12 0.05 0.10 -0.04 7.75 7.97 1mzzA1 ALA 132 H -0.08 -0.01 -0.34 -0.55 8.40 7.42 1mzzA1 ALA 132 HA -1.96 0.13 0.33 -0.75 4.34 2.09 1mzzA1 ALA 132 HB3 -0.37 -0.01 -0.08 -0.04 1.41 0.90 1mzzA1 ALA 133 H -0.38 0.48 -0.42 -0.55 8.40 7.54 1mzzA1 ALA 133 HA -0.44 0.22 0.76 -0.75 4.34 4.13 1mzzA1 ALA 133 HB3 -1.13 0.01 -0.07 -0.04 1.41 0.18 1mzzA1 THR 134 H -0.09 0.16 0.18 -0.55 8.28 7.98 1mzzA1 THR 134 HA -0.07 0.19 0.83 -0.75 4.39 4.59 1mzzA1 THR 134 HB -0.01 -0.01 0.15 -0.04 4.32 4.40 1mzzA1 THR 134 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1mzzA1 GLY 135 H -0.03 0.12 0.14 -0.55 8.43 8.11 1mzzA1 GLY 135 HA2 -0.01 -0.00 0.42 -0.51 4.01 3.91 1mzzA1 GLY 135 HA3 -0.00 0.28 0.72 -0.51 4.01 4.50 1mzzA1 ALA 136 H 0.00 0.21 0.11 -0.55 8.40 8.18 1mzzA1 ALA 136 HA 0.01 0.10 0.33 -0.75 4.34 4.03 1mzzA1 ALA 136 HB3 0.02 0.06 -0.05 -0.04 1.41 1.40 1mzzA1 LEU 137 H -0.00 0.08 -0.26 -0.55 8.37 7.63 1mzzA1 LEU 137 HA -0.00 0.10 0.25 -0.75 4.35 3.94 1mzzA1 LEU 137 HB2 0.01 -0.02 -0.18 -0.04 1.64 1.41 1mzzA1 LEU 137 HB3 0.01 0.09 0.11 -0.04 1.64 1.81 1mzzA1 LEU 137 HG 0.01 -0.13 -0.15 -0.04 1.64 1.32 1mzzA1 LEU 137 HD13 0.01 0.03 -0.09 -0.04 0.93 0.84 1mzzA1 LEU 137 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 1mzzA1 GLY 138 H -0.03 0.31 -0.26 -0.55 8.43 7.91 1mzzA1 GLY 138 HA2 -0.08 0.21 0.19 -0.51 4.01 3.82 1mzzA1 GLY 138 HA3 -0.02 0.04 0.18 -0.51 4.01 3.70 1mzzA1 GLY 139 H 0.00 0.37 -0.58 -0.55 8.43 7.68 1mzzA1 GLY 139 HA2 0.05 -0.03 0.27 -0.51 4.01 3.79 1mzzA1 GLY 139 HA3 0.09 0.19 0.80 -0.51 4.01 4.59 1mzzA1 GLY 140 H 0.01 0.42 -0.09 -0.55 8.43 8.22 1mzzA1 GLY 140 HA2 0.03 -0.04 0.24 -0.51 4.01 3.72 1mzzA1 GLY 140 HA3 0.00 0.08 0.16 -0.51 4.01 3.74 1mzzA1 GLY 141 H 0.02 0.53 -0.11 -0.55 8.43 8.31 1mzzA1 GLY 141 HA2 0.02 0.13 0.62 -0.51 4.01 4.27 1mzzA1 GLY 141 HA3 0.02 -0.06 0.25 -0.51 4.01 3.71 1mzzA1 LEU 142 H 0.04 0.46 -0.47 -0.55 8.37 7.85 1mzzA1 LEU 142 HA 0.03 0.18 0.87 -0.75 4.35 4.67 1mzzA1 LEU 142 HB2 0.05 0.07 0.05 -0.04 1.64 1.78 1mzzA1 LEU 142 HB3 0.04 0.00 0.15 -0.04 1.64 1.79 1mzzA1 LEU 142 HG 0.03 -0.14 -0.27 -0.04 1.64 1.22 1mzzA1 LEU 142 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 1mzzA1 LEU 142 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 1mzzA1 THR 143 H 0.04 0.23 -0.03 -0.55 8.28 7.97 1mzzA1 THR 143 HA 0.06 0.15 0.54 -0.75 4.39 4.38 1mzzA1 THR 143 HB 0.09 -0.06 0.03 -0.04 4.32 4.35 1mzzA1 THR 143 HG23 0.10 0.00 -0.22 -0.04 1.22 1.07 1mzzA1 LEU 144 H 0.03 0.09 -0.16 -0.55 8.37 7.79 1mzzA1 LEU 144 HA 0.03 0.10 0.18 -0.75 4.35 3.90 1mzzA1 LEU 144 HB2 0.01 0.05 0.05 -0.04 1.64 1.72 1mzzA1 LEU 144 HB3 0.01 -0.03 0.07 -0.04 1.64 1.66 1mzzA1 LEU 144 HG -0.00 0.02 -0.23 -0.04 1.64 1.39 1mzzA1 LEU 144 HD13 -0.03 0.03 -0.16 -0.04 0.93 0.73 1mzzA1 LEU 144 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 1mzzA1 ILE 145 H 0.05 0.58 0.36 -0.55 8.25 8.70 1mzzA1 ILE 145 HA 0.04 0.09 0.75 -0.75 4.18 4.30 1mzzA1 ILE 145 HB 0.06 0.09 -0.08 -0.04 1.89 1.92 1mzzA1 ILE 145 HG12 0.08 0.30 0.04 -0.04 1.49 1.88 1mzzA1 ILE 145 HG13 0.11 -0.12 0.05 -0.04 1.21 1.20 1mzzA1 ILE 145 HG23 0.05 -0.01 -0.44 -0.04 0.93 0.49 1mzzA1 ILE 145 HD13 0.08 -0.02 -0.25 -0.04 0.88 0.65 1mzzA1 ASN 146 H 0.03 0.09 0.07 -0.55 8.53 8.17 1mzzA1 ASN 146 HA 0.03 0.11 0.76 -0.75 4.76 4.90 1mzzA1 ASN 146 HB2 0.02 -0.02 0.02 -0.04 2.88 2.86 1mzzA1 ASN 146 HB3 0.02 0.11 0.04 -0.04 2.79 2.92 1mzzA1 ASN 146 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1mzzA1 ASN 146 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 1mzzA1 PRO 147 HA 0.06 0.08 0.21 -0.51 4.44 4.28 1mzzA1 PRO 147 HB2 0.03 -0.04 0.00 -0.04 2.28 2.24 1mzzA1 PRO 147 HB3 0.05 0.15 -0.02 -0.04 2.02 2.16 1mzzA1 PRO 147 HG2 0.04 0.10 -0.33 -0.04 2.03 1.80 1mzzA1 PRO 147 HG3 0.08 0.00 -0.28 -0.04 2.03 1.80 1mzzA1 PRO 147 HD2 0.03 0.06 0.01 -0.04 3.68 3.73 1mzzA1 PRO 147 HD3 0.03 0.10 -0.28 -0.04 3.65 3.46 1mzzA1 GLY 148 H 0.04 0.49 0.08 -0.55 8.43 8.49 1mzzA1 GLY 148 HA2 0.03 -0.10 0.30 -0.51 4.01 3.73 1mzzA1 GLY 148 HA3 0.03 0.12 0.66 -0.51 4.01 4.31 1mzzA1 GLU 149 H 0.04 0.40 0.10 -0.55 8.60 8.60 1mzzA1 GLU 149 HA 0.03 0.24 1.25 -0.75 4.29 5.06 1mzzA1 GLU 149 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 1mzzA1 GLU 149 HB3 0.03 0.09 0.09 -0.04 1.99 2.16 1mzzA1 GLU 149 HG2 0.02 0.03 -0.10 -0.04 2.34 2.25 1mzzA1 GLU 149 HG3 0.03 0.01 -0.50 -0.04 2.34 1.83 1mzzA1 LYS 150 H 0.03 0.24 0.26 -0.55 8.42 8.39 1mzzA1 LYS 150 HA 0.05 0.34 0.89 -0.75 4.32 4.85 1mzzA1 LYS 150 HB2 0.04 0.04 -0.02 -0.04 1.87 1.90 1mzzA1 LYS 150 HB3 0.04 -0.05 -0.09 -0.04 1.79 1.64 1mzzA1 LYS 150 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.41 1mzzA1 LYS 150 HG3 0.03 0.01 -0.24 -0.04 1.46 1.22 1mzzA1 LYS 150 HD2 0.03 0.01 -0.11 -0.04 1.69 1.57 1mzzA1 LYS 150 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.56 1mzzA1 LYS 150 HE2 0.02 0.00 -0.04 -0.04 2.99 2.92 1mzzA1 LYS 150 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 1mzzA1 VAL 151 H 0.05 0.56 0.37 -0.55 8.24 8.67 1mzzA1 VAL 151 HA 0.04 0.12 0.73 -0.75 4.13 4.26 1mzzA1 VAL 151 HB 0.05 0.06 -0.24 -0.04 2.12 1.95 1mzzA1 VAL 151 HG13 0.07 0.01 -0.05 -0.04 0.97 0.96 1mzzA1 VAL 151 HG23 0.05 0.04 0.04 -0.04 0.95 1.03 1mzzA1 VAL 152 H 0.04 0.26 0.14 -0.55 8.24 8.13 1mzzA1 VAL 152 HA 0.05 0.35 1.07 -0.75 4.13 4.84 1mzzA1 VAL 152 HB 0.02 -0.03 0.12 -0.04 2.12 2.19 1mzzA1 VAL 152 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 1mzzA1 VAL 152 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.76 1mzzA1 LEU 153 H 0.07 0.59 0.24 -0.55 8.37 8.72 1mzzA1 LEU 153 HA 0.06 0.16 0.81 -0.75 4.35 4.62 1mzzA1 LEU 153 HB2 0.11 0.05 -0.04 -0.04 1.64 1.72 1mzzA1 LEU 153 HB3 0.14 -0.02 0.10 -0.04 1.64 1.82 1mzzA1 LEU 153 HG 0.17 0.02 -0.32 -0.04 1.64 1.48 1mzzA1 LEU 153 HD13 0.10 -0.00 0.03 -0.04 0.93 1.01 1mzzA1 LEU 153 HD23 0.22 0.00 -0.07 -0.04 0.89 1.01 1mzzA1 ARG 154 H 0.05 0.22 0.17 -0.55 8.46 8.34 1mzzA1 ARG 154 HA -0.06 0.36 1.18 -0.75 4.34 5.07 1mzzA1 ARG 154 HB2 -0.02 -0.01 -0.01 -0.04 1.90 1.81 1mzzA1 ARG 154 HB3 0.01 -0.04 0.05 -0.04 1.80 1.79 1mzzA1 ARG 154 HG2 0.06 0.04 -0.26 -0.04 1.67 1.47 1mzzA1 ARG 154 HG3 -0.03 -0.00 -0.12 -0.04 1.67 1.48 1mzzA1 ARG 154 HD2 -0.04 -0.03 -0.15 -0.04 3.22 2.96 1mzzA1 ARG 154 HD3 -0.22 -0.01 -0.14 -0.04 3.22 2.80 1mzzA1 PHE 155 H -0.45 0.52 0.36 -0.55 8.34 8.22 1mzzA1 PHE 155 HA -0.00 0.15 0.69 -0.75 4.62 4.70 1mzzA1 PHE 155 HB2 -0.09 -0.06 0.12 -0.04 3.15 3.07 1mzzA1 PHE 155 HB3 -0.09 0.08 -0.16 -0.04 3.06 2.85 1mzzA1 PHE 155 HD2 -0.29 0.10 -0.42 -0.04 7.28 6.63 1mzzA1 PHE 155 HE2 -1.39 0.02 -0.28 -0.04 7.38 5.70 1mzzA1 PHE 155 HZ -0.58 -0.01 -0.22 -0.04 7.32 6.47 1mzzA1 LYS 156 H 0.16 0.15 0.17 -0.55 8.42 8.35 1mzzA1 LYS 156 HA -0.47 0.20 0.93 -0.75 4.32 4.23 1mzzA1 LYS 156 HB2 -0.13 -0.00 0.03 -0.04 1.87 1.72 1mzzA1 LYS 156 HB3 -0.07 -0.05 0.15 -0.04 1.79 1.78 1mzzA1 LYS 156 HG2 -0.31 -0.02 -0.29 -0.04 1.46 0.80 1mzzA1 LYS 156 HG3 -1.12 0.13 -0.13 -0.04 1.46 0.30 1mzzA1 LYS 156 HD2 -0.09 -0.02 -0.04 -0.04 1.69 1.50 1mzzA1 LYS 156 HD3 -0.10 -0.05 -0.04 -0.04 1.68 1.45 1mzzA1 LYS 156 HE2 -0.16 -0.03 -0.03 -0.04 2.99 2.73 1mzzA1 LYS 156 HE3 -0.43 0.12 -0.07 -0.04 2.99 2.57 1mzzA1 ALA 157 H -0.27 0.80 0.18 -0.55 8.40 8.57 1mzzA1 ALA 157 HA 0.10 0.16 0.62 -0.75 4.34 4.46 1mzzA1 ALA 157 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 1mzzA1 THR 158 H -0.02 0.50 0.05 -0.55 8.28 8.27 1mzzA1 THR 158 HA -0.02 0.04 0.56 -0.75 4.39 4.22 1mzzA1 THR 158 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1mzzA1 THR 158 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 1mzzA1 ARG 159 H 0.00 0.21 -0.29 -0.55 8.46 7.83 1mzzA1 ARG 159 HA 0.16 0.11 0.82 -0.75 4.34 4.67 1mzzA1 ARG 159 HB2 0.03 0.05 0.04 -0.04 1.90 1.97 1mzzA1 ARG 159 HB3 0.31 0.07 -0.18 -0.04 1.80 1.96 1mzzA1 ARG 159 HG2 0.11 0.00 -0.06 -0.04 1.67 1.68 1mzzA1 ARG 159 HG3 0.05 -0.04 -0.40 -0.04 1.67 1.24 1mzzA1 ARG 159 HD2 0.02 0.07 -0.10 -0.04 3.22 3.17 1mzzA1 ARG 159 HD3 0.11 0.00 -0.07 -0.04 3.22 3.22 1mzzA1 ALA 160 H 0.17 0.09 0.10 -0.55 8.40 8.21 1mzzA1 ALA 160 HA 0.16 0.22 0.16 -0.75 4.34 4.12 1mzzA1 ALA 160 HB3 -0.11 -0.02 0.01 -0.04 1.41 1.25 1mzzA1 GLY 161 H 0.11 0.66 0.45 -0.55 8.43 9.10 1mzzA1 GLY 161 HA2 -1.29 -0.17 0.39 -0.51 4.01 2.43 1mzzA1 GLY 161 HA3 -0.72 0.24 0.90 -0.51 4.01 3.91 1mzzA1 ALA 162 H -0.79 0.54 0.32 -0.55 8.40 7.92 1mzzA1 ALA 162 HA -0.11 0.03 0.69 -0.75 4.34 4.20 1mzzA1 ALA 162 HB3 -0.17 -0.01 -0.18 -0.04 1.41 1.00 1mzzA1 PHE 163 H 0.08 0.56 0.23 -0.55 8.34 8.66 1mzzA1 PHE 163 HA -0.02 0.23 1.07 -0.75 4.62 5.14 1mzzA1 PHE 163 HB2 0.05 -0.05 0.05 -0.04 3.15 3.16 1mzzA1 PHE 163 HB3 0.07 -0.04 -0.01 -0.04 3.06 3.04 1mzzA1 PHE 163 HD2 0.04 0.02 -0.25 -0.04 7.28 7.05 1mzzA1 PHE 163 HE2 -0.02 0.05 -0.15 -0.04 7.38 7.22 1mzzA1 PHE 163 HZ -0.02 -0.07 -0.38 -0.04 7.32 6.81 1mzzA1 VAL 164 H 0.08 0.15 0.12 -0.55 8.24 8.04 1mzzA1 VAL 164 HA -0.15 0.28 0.81 -0.75 4.13 4.31 1mzzA1 VAL 164 HB -0.53 0.01 0.01 -0.04 2.12 1.57 1mzzA1 VAL 164 HG13 -0.15 0.00 -0.21 -0.04 0.97 0.57 1mzzA1 VAL 164 HG23 -0.04 -0.03 -0.27 -0.04 0.95 0.57 1mzzA1 TYR 165 H -0.42 0.50 0.07 -0.55 8.29 7.89 1mzzA1 TYR 165 HA -0.37 0.28 0.78 -0.75 4.56 4.50 1mzzA1 TYR 165 HB2 -0.99 0.04 -0.10 -0.04 3.06 1.97 1mzzA1 TYR 165 HB3 -0.63 -0.05 -0.07 -0.04 2.98 2.18 1mzzA1 TYR 165 HD2 -0.48 0.02 -0.48 -0.04 7.15 6.17 1mzzA1 TYR 165 HE2 -0.72 0.13 -0.19 -0.04 6.85 6.02 1mzzA1 HIS 166 H -0.24 0.57 0.28 -0.55 8.41 8.48 1mzzA1 HIS 166 HA 0.29 0.08 0.66 -0.75 4.63 4.91 1mzzA1 HIS 166 HB2 0.10 0.16 0.22 -0.04 3.26 3.71 1mzzA1 HIS 166 HB3 0.00 -0.02 0.02 -0.04 3.20 3.16 1mzzA1 HIS 166 HD2 -0.23 -0.08 -0.26 -0.04 6.97 6.35 1mzzA1 HIS 166 HE1 0.11 -0.07 -0.11 -0.04 7.75 7.63 1mzzA1 CYS 167 H 0.38 0.64 0.25 -0.55 8.50 9.23 1mzzA1 CYS 167 HA 0.20 0.15 0.46 -0.75 4.58 4.64 1mzzA1 CYS 167 HB2 0.05 0.03 0.14 -0.04 2.97 3.15 1mzzA1 CYS 167 HB3 0.18 0.00 0.02 -0.04 2.97 3.13 1mzzA1 ALA 168 H 0.04 0.05 -0.28 -0.55 8.40 7.67 1mzzA1 ALA 168 HA 0.10 0.11 0.46 -0.75 4.34 4.25 1mzzA1 ALA 168 HB3 0.11 0.01 -0.07 -0.04 1.41 1.42 1mzzA1 PRO 169 HA -0.07 0.07 0.33 -0.51 4.44 4.26 1mzzA1 PRO 169 HB2 -0.26 0.05 -0.06 -0.04 2.28 1.97 1mzzA1 PRO 169 HB3 -0.19 0.04 -0.14 -0.04 2.02 1.69 1mzzA1 PRO 169 HG2 -1.65 0.11 -0.04 -0.04 2.03 0.41 1mzzA1 PRO 169 HG3 -0.34 -0.07 -0.03 -0.04 2.03 1.54 1mzzA1 PRO 169 HD2 -0.24 0.10 -0.07 -0.04 3.68 3.43 1mzzA1 PRO 169 HD3 -0.13 0.16 -0.18 -0.04 3.65 3.45 1mzzA1 GLY 170 H -0.01 0.07 -0.52 -0.55 8.43 7.43 1mzzA1 GLY 170 HA2 0.01 -0.05 0.34 -0.51 4.01 3.79 1mzzA1 GLY 170 HA3 -0.01 0.32 0.82 -0.51 4.01 4.62 1mzzA1 GLY 171 H 0.02 0.17 0.08 -0.55 8.43 8.16 1mzzA1 GLY 171 HA2 0.03 0.07 0.29 -0.51 4.01 3.89 1mzzA1 GLY 171 HA3 0.02 0.14 0.02 -0.51 4.01 3.68 1mzzA1 PRO 172 HA 0.07 0.20 0.76 -0.51 4.44 4.96 1mzzA1 PRO 172 HB2 0.07 0.04 0.06 -0.04 2.28 2.41 1mzzA1 PRO 172 HB3 0.05 0.05 0.17 -0.04 2.02 2.24 1mzzA1 PRO 172 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 1mzzA1 PRO 172 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1mzzA1 PRO 172 HD2 0.01 0.17 0.11 -0.04 3.68 3.93 1mzzA1 PRO 172 HD3 0.02 0.09 0.14 -0.04 3.65 3.85 1mzzA1 MET 173 H 0.08 0.24 -0.60 -0.55 8.47 7.64 1mzzA1 MET 173 HA 0.28 0.03 0.25 -0.75 4.52 4.33 1mzzA1 MET 173 HB2 0.07 0.30 -0.11 -0.04 2.15 2.37 1mzzA1 MET 173 HB3 0.21 -0.06 -0.46 -0.04 2.03 1.68 1mzzA1 MET 173 HG2 0.16 0.05 -0.06 -0.04 2.63 2.74 1mzzA1 MET 173 HG3 0.73 -0.02 -0.05 -0.04 2.56 3.19 1mzzA1 MET 173 HE3 -0.23 -0.02 -0.14 -0.04 2.10 1.68 1mzzA1 ILE 174 H 0.12 0.80 -0.26 -0.55 8.25 8.36 1mzzA1 ILE 174 HA 0.12 -0.01 0.53 -0.75 4.18 4.07 1mzzA1 ILE 174 HB 0.10 0.15 0.05 -0.04 1.89 2.15 1mzzA1 ILE 174 HG12 0.06 -0.09 -0.17 -0.04 1.49 1.25 1mzzA1 ILE 174 HG13 0.05 -0.13 -0.39 -0.04 1.21 0.70 1mzzA1 ILE 174 HG23 0.13 0.01 -0.12 -0.04 0.93 0.90 1mzzA1 ILE 174 HD13 0.06 0.03 -0.07 -0.04 0.88 0.85 1mzzA1 PRO 175 HA 0.08 0.11 0.39 -0.51 4.44 4.51 1mzzA1 PRO 175 HB2 0.06 0.04 -0.10 -0.04 2.28 2.24 1mzzA1 PRO 175 HB3 0.04 0.06 0.03 -0.04 2.02 2.11 1mzzA1 PRO 175 HG2 0.14 0.06 0.07 -0.04 2.03 2.26 1mzzA1 PRO 175 HG3 0.07 0.05 0.03 -0.04 2.03 2.14 1mzzA1 PRO 175 HD2 0.15 0.19 -0.12 -0.04 3.68 3.86 1mzzA1 PRO 175 HD3 0.10 0.10 0.01 -0.04 3.65 3.83 1mzzA1 TRP 176 H 0.42 0.17 -0.20 -0.55 7.97 7.81 1mzzA1 TRP 176 HA 0.08 0.06 0.38 -0.75 4.62 4.38 1mzzA1 TRP 176 HB2 0.30 0.01 0.06 -0.04 3.23 3.56 1mzzA1 TRP 176 HB3 0.25 0.04 0.09 -0.04 3.23 3.58 1mzzA1 TRP 176 HD1 0.07 0.01 -0.04 -0.04 7.22 7.22 1mzzA1 TRP 176 HE1 0.08 0.01 -0.09 -0.04 10.20 10.16 1mzzA1 TRP 176 HE3 0.08 0.06 -0.06 -0.04 7.59 7.63 1mzzA1 TRP 176 HZ2 0.00 0.00 -0.20 -0.04 7.44 7.21 1mzzA1 TRP 176 HZ3 -0.18 0.02 -0.07 -0.04 7.13 6.86 1mzzA1 TRP 176 HH2 -0.12 -0.10 -0.16 -0.04 7.19 6.76 1mzzA1 HIS 177 H 0.45 0.56 -0.18 -0.55 8.41 8.69 1mzzA1 HIS 177 HA -0.48 0.01 0.29 -0.75 4.63 3.70 1mzzA1 HIS 177 HB2 0.05 0.17 0.05 -0.04 3.26 3.50 1mzzA1 HIS 177 HB3 -0.03 -0.07 -0.04 -0.04 3.20 3.02 1mzzA1 HIS 177 HD2 0.39 0.18 0.03 -0.04 6.97 7.52 1mzzA1 HIS 177 HE1 -0.29 0.19 0.01 -0.04 7.75 7.61 1mzzA1 VAL 178 H 0.11 0.38 -0.34 -0.55 8.24 7.85 1mzzA1 VAL 178 HA 0.06 0.03 0.27 -0.75 4.13 3.73 1mzzA1 VAL 178 HB 0.01 0.05 0.17 -0.04 2.12 2.31 1mzzA1 VAL 178 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 1mzzA1 VAL 178 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1mzzA1 VAL 179 H 0.04 0.64 0.03 -0.55 8.24 8.40 1mzzA1 VAL 179 HA 0.06 0.11 0.32 -0.75 4.13 3.86 1mzzA1 VAL 179 HB 0.32 -0.06 0.19 -0.04 2.12 2.53 1mzzA1 VAL 179 HG13 0.06 0.01 -0.01 -0.04 0.97 0.99 1mzzA1 VAL 179 HG23 0.14 0.02 -0.04 -0.04 0.95 1.03 1mzzA1 SER 180 H -0.15 0.29 -0.69 -0.55 8.46 7.36 1mzzA1 SER 180 HA -0.11 0.04 0.56 -0.75 4.49 4.22 1mzzA1 SER 180 HB2 -0.53 0.10 0.10 -0.04 3.95 3.58 1mzzA1 SER 180 HB3 -0.44 -0.06 0.14 -0.04 3.93 3.53 1mzzA1 GLY 181 H -0.00 0.48 -0.03 -0.55 8.43 8.33 1mzzA1 GLY 181 HA2 0.09 -0.05 0.27 -0.51 4.01 3.81 1mzzA1 GLY 181 HA3 -0.02 0.08 0.61 -0.51 4.01 4.16 1mzzA1 THR 182 H -0.05 0.31 0.14 -0.55 8.28 8.13 1mzzA1 THR 182 HA -0.11 0.10 0.77 -0.75 4.39 4.40 1mzzA1 THR 182 HB -0.13 -0.23 0.19 -0.04 4.32 4.11 1mzzA1 THR 182 HG23 -0.85 -0.01 -0.40 -0.04 1.22 -0.07 1mzzA1 ALA 183 H 0.20 0.54 0.24 -0.55 8.40 8.84 1mzzA1 ALA 183 HA 0.17 0.23 0.86 -0.75 4.34 4.85 1mzzA1 ALA 183 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 1mzzA1 GLY 184 H -0.99 0.45 0.23 -0.55 8.43 7.58 1mzzA1 GLY 184 HA2 -0.13 0.12 0.28 -0.51 4.01 3.77 1mzzA1 GLY 184 HA3 -0.83 0.11 0.39 -0.51 4.01 3.16 1mzzA1 CYS 185 H -0.60 0.48 0.10 -0.55 8.50 7.93 1mzzA1 CYS 185 HA -0.26 0.31 0.92 -0.75 4.58 4.79 1mzzA1 CYS 185 HB2 -0.39 0.01 -0.40 -0.04 2.97 2.15 1mzzA1 CYS 185 HB3 -1.23 -0.02 -0.11 -0.04 2.97 1.57 1mzzA1 ILE 186 H 0.08 0.65 0.28 -0.55 8.25 8.71 1mzzA1 ILE 186 HA -0.01 0.14 1.04 -0.75 4.18 4.60 1mzzA1 ILE 186 HB 0.24 -0.01 -0.05 -0.04 1.89 2.03 1mzzA1 ILE 186 HG12 0.12 -0.01 -0.50 -0.04 1.49 1.05 1mzzA1 ILE 186 HG13 0.01 0.09 -0.27 -0.04 1.21 1.00 1mzzA1 ILE 186 HG23 0.35 -0.01 -0.08 -0.04 0.93 1.16 1mzzA1 ILE 186 HD13 0.08 -0.02 -0.22 -0.04 0.88 0.69 1mzzA1 MET 187 H -0.06 0.85 0.32 -0.55 8.47 9.03 1mzzA1 MET 187 HA 0.04 0.17 0.97 -0.75 4.52 4.94 1mzzA1 MET 187 HB2 -0.10 -0.03 -0.10 -0.04 2.15 1.87 1mzzA1 MET 187 HB3 -0.12 0.02 0.08 -0.04 2.03 1.96 1mzzA1 MET 187 HG2 0.07 -0.01 -0.45 -0.04 2.63 2.19 1mzzA1 MET 187 HG3 0.15 0.01 -0.30 -0.04 2.56 2.38 1mzzA1 MET 187 HE3 -0.21 0.00 -0.15 -0.04 2.10 1.71 1mzzA1 VAL 188 H 0.16 0.88 0.25 -0.55 8.24 8.98 1mzzA1 VAL 188 HA 0.04 0.11 0.57 -0.75 4.13 4.09 1mzzA1 VAL 188 HB 0.24 -0.04 0.26 -0.04 2.12 2.55 1mzzA1 VAL 188 HG13 0.08 -0.01 -0.44 -0.04 0.97 0.57 1mzzA1 VAL 188 HG23 0.11 -0.01 -0.19 -0.04 0.95 0.82 1mzzA1 LEU 189 H -0.12 0.59 0.21 -0.55 8.37 8.50 1mzzA1 LEU 189 HA -0.02 0.02 0.38 -0.75 4.35 3.98 1mzzA1 LEU 189 HB2 -0.35 0.03 0.16 -0.04 1.64 1.43 1mzzA1 LEU 189 HB3 -0.00 0.16 0.12 -0.04 1.64 1.88 1mzzA1 LEU 189 HG -0.13 -0.03 -0.08 -0.04 1.64 1.36 1mzzA1 LEU 189 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.82 1mzzA1 LEU 189 HD23 -0.21 -0.03 -0.08 -0.04 0.89 0.54 1mzzA1 PRO 190 HA 0.11 0.02 0.65 -0.51 4.44 4.71 1mzzA1 PRO 190 HB2 0.03 0.16 -0.11 -0.04 2.28 2.31 1mzzA1 PRO 190 HB3 0.16 -0.00 0.06 -0.04 2.02 2.20 1mzzA1 PRO 190 HG2 -0.17 0.14 -0.02 -0.04 2.03 1.94 1mzzA1 PRO 190 HG3 -0.20 -0.07 -0.00 -0.04 2.03 1.71 1mzzA1 PRO 190 HD2 -0.20 0.14 -0.04 -0.04 3.68 3.54 1mzzA1 PRO 190 HD3 -0.30 0.05 0.13 -0.04 3.65 3.50 1mzzA1 ARG 191 H 0.11 0.16 0.17 -0.55 8.46 8.35 1mzzA1 ARG 191 HA 0.01 0.10 0.30 -0.75 4.34 4.00 1mzzA1 ARG 191 HB2 0.03 -0.03 0.11 -0.04 1.90 1.97 1mzzA1 ARG 191 HB3 -0.04 0.05 0.04 -0.04 1.80 1.81 1mzzA1 ARG 191 HG2 0.03 -0.03 0.04 -0.04 1.67 1.66 1mzzA1 ARG 191 HG3 0.07 0.12 0.14 -0.04 1.67 1.96 1mzzA1 ARG 191 HD2 0.02 0.02 0.05 -0.04 3.22 3.27 1mzzA1 ARG 191 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 1mzzA1 ASP 192 H 0.05 0.05 -0.26 -0.55 8.40 7.69 1mzzA1 ASP 192 HA -0.02 0.18 0.75 -0.75 4.63 4.78 1mzzA1 ASP 192 HB2 -0.00 0.01 0.15 -0.04 2.71 2.83 1mzzA1 ASP 192 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 1mzzA1 GLY 193 H 0.04 0.40 -0.51 -0.55 8.43 7.82 1mzzA1 GLY 193 HA2 -0.01 0.18 0.21 -0.51 4.01 3.88 1mzzA1 GLY 193 HA3 -0.04 0.02 0.24 -0.51 4.01 3.72 1mzzA1 LEU 194 H -0.10 0.09 0.16 -0.55 8.37 7.98 1mzzA1 LEU 194 HA -0.30 0.10 0.49 -0.75 4.35 3.89 1mzzA1 LEU 194 HB2 -0.02 0.12 0.01 -0.04 1.64 1.70 1mzzA1 LEU 194 HB3 -0.01 0.01 -0.09 -0.04 1.64 1.51 1mzzA1 LEU 194 HG -0.29 -0.03 -0.04 -0.04 1.64 1.23 1mzzA1 LEU 194 HD13 -0.15 -0.02 -0.14 -0.04 0.93 0.58 1mzzA1 LEU 194 HD23 -1.78 0.02 -0.10 -0.04 0.89 -1.01 1mzzA1 LYS 195 H 0.18 0.29 0.17 -0.55 8.42 8.51 1mzzA1 LYS 195 HA 0.08 0.18 0.65 -0.75 4.32 4.48 1mzzA1 LYS 195 HB2 0.13 0.05 -0.11 -0.04 1.87 1.90 1mzzA1 LYS 195 HB3 0.06 -0.09 -0.44 -0.04 1.79 1.28 1mzzA1 LYS 195 HG2 0.05 -0.02 -0.52 -0.04 1.46 0.93 1mzzA1 LYS 195 HG3 0.09 -0.01 -0.17 -0.04 1.46 1.32 1mzzA1 LYS 195 HD2 0.04 0.15 -0.25 -0.04 1.69 1.58 1mzzA1 LYS 195 HD3 0.03 -0.05 -0.53 -0.04 1.68 1.09 1mzzA1 LYS 195 HE2 0.01 0.00 -0.09 -0.04 2.99 2.87 1mzzA1 LYS 195 HE3 0.02 0.06 -0.23 -0.04 2.99 2.79 1mzzA1 ASP 196 H 0.06 0.60 0.13 -0.55 8.40 8.64 1mzzA1 ASP 196 HA 0.15 0.31 1.07 -0.75 4.63 5.41 1mzzA1 ASP 196 HB2 0.22 -0.15 0.23 -0.04 2.71 2.97 1mzzA1 ASP 196 HB3 0.08 0.09 0.05 -0.04 2.70 2.88 1mzzA1 HIS 197 H 0.45 0.16 0.15 -0.55 8.41 8.63 1mzzA1 HIS 197 HA -0.01 0.15 0.20 -0.75 4.63 4.22 1mzzA1 HIS 197 HB2 -0.03 0.00 0.17 -0.04 3.26 3.36 1mzzA1 HIS 197 HB3 -0.09 0.20 0.17 -0.04 3.20 3.44 1mzzA1 HIS 197 HD2 -0.03 0.01 -0.06 -0.04 6.97 6.85 1mzzA1 HIS 197 HE1 -0.04 0.01 0.01 -0.04 7.75 7.69 1mzzA1 GLU 198 H -0.45 -0.05 -0.45 -0.55 8.60 7.10 1mzzA1 GLU 198 HA -0.14 0.25 0.80 -0.75 4.29 4.44 1mzzA1 GLU 198 HB2 -0.18 -0.03 -0.17 -0.04 2.09 1.67 1mzzA1 GLU 198 HB3 -0.12 0.04 0.09 -0.04 1.99 1.95 1mzzA1 GLU 198 HG2 -0.42 0.06 -0.17 -0.04 2.34 1.76 1mzzA1 GLU 198 HG3 -0.79 -0.09 -0.07 -0.04 2.34 1.35 1mzzA1 GLY 199 H -0.06 0.39 -0.20 -0.55 8.43 8.02 1mzzA1 GLY 199 HA2 0.04 0.09 0.16 -0.51 4.01 3.79 1mzzA1 GLY 199 HA3 0.00 0.11 0.09 -0.51 4.01 3.70 1mzzA1 LYS 200 H -0.06 -0.15 -0.15 -0.55 8.42 7.51 1mzzA1 LYS 200 HA -0.01 0.25 0.89 -0.75 4.32 4.70 1mzzA1 LYS 200 HB2 -0.04 0.04 -0.11 -0.04 1.87 1.71 1mzzA1 LYS 200 HB3 -0.05 -0.20 0.04 -0.04 1.79 1.55 1mzzA1 LYS 200 HG2 -0.01 0.08 -0.20 -0.04 1.46 1.29 1mzzA1 LYS 200 HG3 -0.01 0.07 0.04 -0.04 1.46 1.51 1mzzA1 LYS 200 HD2 -0.03 0.04 -0.05 -0.04 1.69 1.60 1mzzA1 LYS 200 HD3 -0.07 -0.11 -0.09 -0.04 1.68 1.36 1mzzA1 LYS 200 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1mzzA1 LYS 200 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.82 1mzzA1 PRO 201 HA 0.01 0.24 0.39 -0.51 4.44 4.57 1mzzA1 PRO 201 HB2 -0.01 -0.06 0.04 -0.04 2.28 2.21 1mzzA1 PRO 201 HB3 -0.01 0.10 0.05 -0.04 2.02 2.11 1mzzA1 PRO 201 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1mzzA1 PRO 201 HG3 -0.00 0.10 0.08 -0.04 2.03 2.16 1mzzA1 PRO 201 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 1mzzA1 PRO 201 HD3 -0.00 0.20 0.29 -0.04 3.65 4.09 1mzzA1 VAL 202 H 0.03 0.65 0.27 -0.55 8.24 8.65 1mzzA1 VAL 202 HA 0.02 0.13 0.66 -0.75 4.13 4.19 1mzzA1 VAL 202 HB 0.09 -0.03 -0.14 -0.04 2.12 2.00 1mzzA1 VAL 202 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 1mzzA1 VAL 202 HG23 0.16 -0.02 -0.37 -0.04 0.95 0.68 1mzzA1 ARG 203 H 0.01 0.26 0.13 -0.55 8.46 8.30 1mzzA1 ARG 203 HA -0.11 0.22 0.94 -0.75 4.34 4.64 1mzzA1 ARG 203 HB2 -0.05 -0.03 -0.02 -0.04 1.90 1.75 1mzzA1 ARG 203 HB3 -0.13 0.11 -0.11 -0.04 1.80 1.63 1mzzA1 ARG 203 HG2 -0.07 0.12 -0.40 -0.04 1.67 1.28 1mzzA1 ARG 203 HG3 -0.05 0.00 -0.20 -0.04 1.67 1.38 1mzzA1 ARG 203 HD2 -0.08 -0.01 -0.07 -0.04 3.22 3.03 1mzzA1 ARG 203 HD3 -0.14 0.04 -0.03 -0.04 3.22 3.04 1mzzA1 TYR 204 H -0.60 0.18 0.16 -0.55 8.29 7.48 1mzzA1 TYR 204 HA -0.01 0.12 0.68 -0.75 4.56 4.59 1mzzA1 TYR 204 HB2 -0.04 0.10 0.04 -0.04 3.06 3.11 1mzzA1 TYR 204 HB3 -0.01 -0.04 -0.15 -0.04 2.98 2.75 1mzzA1 TYR 204 HD2 -0.05 -0.02 -0.31 -0.04 7.15 6.72 1mzzA1 TYR 204 HE2 0.02 0.04 -0.13 -0.04 6.85 6.74 1mzzA1 ASP 205 H 0.09 0.72 0.42 -0.55 8.40 9.08 1mzzA1 ASP 205 HA -0.02 0.10 0.67 -0.75 4.63 4.62 1mzzA1 ASP 205 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 1mzzA1 ASP 205 HB3 0.01 0.01 0.08 -0.04 2.70 2.75 1mzzA1 THR 206 H 0.11 0.28 0.28 -0.55 8.28 8.40 1mzzA1 THR 206 HA -0.05 0.18 0.69 -0.75 4.39 4.45 1mzzA1 THR 206 HB -0.19 -0.11 0.07 -0.04 4.32 4.05 1mzzA1 THR 206 HG23 -0.73 0.04 -0.12 -0.04 1.22 0.37 1mzzA1 VAL 207 H -0.22 0.33 0.17 -0.55 8.24 7.98 1mzzA1 VAL 207 HA -0.42 0.23 1.13 -0.75 4.13 4.32 1mzzA1 VAL 207 HB -0.77 -0.07 -0.10 -0.04 2.12 1.15 1mzzA1 VAL 207 HG13 -0.02 0.00 -0.01 -0.04 0.97 0.90 1mzzA1 VAL 207 HG23 -0.23 0.00 -0.16 -0.04 0.95 0.52 1mzzA1 TYR 208 H -0.23 0.69 0.37 -0.55 8.29 8.57 1mzzA1 TYR 208 HA -0.18 0.42 0.96 -0.75 4.56 5.01 1mzzA1 TYR 208 HB2 -0.31 -0.10 0.02 -0.04 3.06 2.62 1mzzA1 TYR 208 HB3 -0.24 0.04 -0.14 -0.04 2.98 2.60 1mzzA1 TYR 208 HD2 -0.44 0.06 -0.05 -0.04 7.15 6.68 1mzzA1 TYR 208 HE2 -0.15 0.02 -0.03 -0.04 6.85 6.65 1mzzA1 TYR 209 H 0.05 0.69 0.24 -0.55 8.29 8.73 1mzzA1 TYR 209 HA -0.07 0.11 0.53 -0.75 4.56 4.38 1mzzA1 TYR 209 HB2 -0.07 -0.04 -0.14 -0.04 3.06 2.78 1mzzA1 TYR 209 HB3 -0.06 0.03 0.10 -0.04 2.98 3.01 1mzzA1 TYR 209 HD2 -0.05 0.08 -0.11 -0.04 7.15 7.03 1mzzA1 TYR 209 HE2 -0.08 0.20 -0.16 -0.04 6.85 6.77 1mzzA1 ILE 210 H -0.04 0.99 0.37 -0.55 8.25 9.02 1mzzA1 ILE 210 HA -0.46 0.19 0.67 -0.75 4.18 3.82 1mzzA1 ILE 210 HB -0.59 -0.06 0.18 -0.04 1.89 1.38 1mzzA1 ILE 210 HG12 -0.23 0.05 -0.16 -0.04 1.49 1.10 1mzzA1 ILE 210 HG13 -0.92 -0.07 -0.15 -0.04 1.21 0.03 1mzzA1 ILE 210 HG23 -1.05 -0.00 -0.18 -0.04 0.93 -0.35 1mzzA1 ILE 210 HD13 -0.50 0.02 -0.17 -0.04 0.88 0.19 1mzzA1 GLY 211 H -0.61 0.25 0.12 -0.55 8.43 7.65 1mzzA1 GLY 211 HA2 -0.20 0.06 0.88 -0.51 4.01 4.24 1mzzA1 GLY 211 HA3 -0.37 0.07 0.32 -0.51 4.01 3.52 1mzzA1 GLU 212 H 0.01 0.73 0.26 -0.55 8.60 9.06 1mzzA1 GLU 212 HA 0.25 0.30 0.95 -0.75 4.29 5.04 1mzzA1 GLU 212 HB2 0.49 -0.09 -0.05 -0.04 2.09 2.40 1mzzA1 GLU 212 HB3 0.29 0.09 0.16 -0.04 1.99 2.49 1mzzA1 GLU 212 HG2 0.08 -0.02 -0.29 -0.04 2.34 2.07 1mzzA1 GLU 212 HG3 0.09 0.05 -0.19 -0.04 2.34 2.25 1mzzA1 SER 213 H 0.01 0.61 0.27 -0.55 8.46 8.81 1mzzA1 SER 213 HA -0.07 0.04 0.73 -0.75 4.49 4.44 1mzzA1 SER 213 HB2 -0.10 0.10 -0.03 -0.04 3.95 3.88 1mzzA1 SER 213 HB3 0.02 0.02 -0.16 -0.04 3.93 3.78 1mzzA1 ASP 214 H -0.19 0.12 0.12 -0.55 8.40 7.90 1mzzA1 ASP 214 HA -0.28 0.23 0.87 -0.75 4.63 4.70 1mzzA1 ASP 214 HB2 -0.18 0.07 0.01 -0.04 2.71 2.57 1mzzA1 ASP 214 HB3 -0.09 -0.03 0.01 -0.04 2.70 2.55 1mzzA1 HIS 215 H -0.36 0.61 0.37 -0.55 8.41 8.48 1mzzA1 HIS 215 HA 0.10 0.33 0.80 -0.75 4.63 5.10 1mzzA1 HIS 215 HB2 -0.05 -0.05 -0.07 -0.04 3.26 3.05 1mzzA1 HIS 215 HB3 -0.01 -0.06 -0.03 -0.04 3.20 3.06 1mzzA1 HIS 215 HD2 -0.06 -0.03 -0.31 -0.04 6.97 6.54 1mzzA1 HIS 215 HE1 -0.03 -0.02 -0.23 -0.04 7.75 7.43 1mzzA1 TYR 216 H 0.29 0.24 -0.05 -0.55 8.29 8.22 1mzzA1 TYR 216 HA 0.11 0.08 0.59 -0.75 4.56 4.59 1mzzA1 TYR 216 HB2 0.12 0.00 0.05 -0.04 3.06 3.19 1mzzA1 TYR 216 HB3 0.09 0.03 0.00 -0.04 2.98 3.06 1mzzA1 TYR 216 HD2 0.06 0.12 -0.24 -0.04 7.15 7.04 1mzzA1 TYR 216 HE2 -0.02 0.03 -0.49 -0.04 6.85 6.33 1mzzA1 ILE 217 H 0.16 0.10 0.01 -0.55 8.25 7.98 1mzzA1 ILE 217 HA 0.22 0.09 0.52 -0.75 4.18 4.25 1mzzA1 ILE 217 HB 0.03 -0.03 0.12 -0.04 1.89 1.97 1mzzA1 ILE 217 HG12 0.05 -0.05 -0.08 -0.04 1.49 1.36 1mzzA1 ILE 217 HG13 -0.22 0.02 -0.08 -0.04 1.21 0.89 1mzzA1 ILE 217 HG23 0.22 0.06 0.07 -0.04 0.93 1.24 1mzzA1 ILE 217 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.77 1mzzA1 PRO 218 HA 0.18 0.07 0.41 -0.51 4.44 4.59 1mzzA1 PRO 218 HB2 0.21 0.00 -0.02 -0.04 2.28 2.43 1mzzA1 PRO 218 HB3 0.16 0.19 -0.03 -0.04 2.02 2.31 1mzzA1 PRO 218 HG2 0.49 -0.05 0.01 -0.04 2.03 2.44 1mzzA1 PRO 218 HG3 0.31 -0.01 -0.06 -0.04 2.03 2.23 1mzzA1 PRO 218 HD2 0.36 0.10 0.29 -0.04 3.68 4.39 1mzzA1 PRO 218 HD3 0.26 0.28 0.36 -0.04 3.65 4.50 1mzzA1 LYS 219 H 0.09 0.19 0.17 -0.55 8.42 8.31 1mzzA1 LYS 219 HA 0.01 0.19 0.70 -0.75 4.32 4.47 1mzzA1 LYS 219 HB2 -0.04 -0.04 0.02 -0.04 1.87 1.77 1mzzA1 LYS 219 HB3 -0.11 0.03 -0.21 -0.04 1.79 1.46 1mzzA1 LYS 219 HG2 -0.60 -0.00 -0.40 -0.04 1.46 0.42 1mzzA1 LYS 219 HG3 -0.16 0.06 -0.31 -0.04 1.46 1.01 1mzzA1 LYS 219 HD2 -0.10 -0.04 -0.05 -0.04 1.69 1.46 1mzzA1 LYS 219 HD3 -0.19 -0.00 -0.06 -0.04 1.68 1.39 1mzzA1 LYS 219 HE2 -0.58 0.12 0.00 -0.04 2.99 2.49 1mzzA1 LYS 219 HE3 -0.61 0.01 -0.06 -0.04 2.99 2.29 1mzzA1 ASP 220 H -0.03 0.58 0.16 -0.55 8.40 8.57 1mzzA1 ASP 220 HA 0.01 0.24 0.88 -0.75 4.63 5.00 1mzzA1 ASP 220 HB2 -0.01 -0.08 0.21 -0.04 2.71 2.79 1mzzA1 ASP 220 HB3 -0.01 0.06 0.06 -0.04 2.70 2.77 1mzzA1 GLU 221 H -0.01 0.15 0.15 -0.55 8.60 8.35 1mzzA1 GLU 221 HA -0.02 0.13 0.48 -0.75 4.29 4.13 1mzzA1 GLU 221 HB2 -0.01 0.01 -0.00 -0.04 2.09 2.04 1mzzA1 GLU 221 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 1mzzA1 GLU 221 HG2 -0.00 0.04 0.12 -0.04 2.34 2.46 1mzzA1 GLU 221 HG3 -0.00 -0.05 0.17 -0.04 2.34 2.41 1mzzA1 ASP 222 H -0.02 0.05 -0.20 -0.55 8.40 7.67 1mzzA1 ASP 222 HA -0.03 0.18 0.52 -0.75 4.63 4.54 1mzzA1 ASP 222 HB2 -0.02 0.05 0.11 -0.04 2.71 2.80 1mzzA1 ASP 222 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.67 1mzzA1 GLY 223 H -0.05 0.63 -0.51 -0.55 8.43 7.96 1mzzA1 GLY 223 HA2 -0.10 0.02 0.24 -0.51 4.01 3.66 1mzzA1 GLY 223 HA3 -0.08 0.12 0.52 -0.51 4.01 4.06 1mzzA1 THR 224 H -0.07 -0.10 -0.25 -0.55 8.28 7.32 1mzzA1 THR 224 HA -0.17 0.32 0.99 -0.75 4.39 4.77 1mzzA1 THR 224 HB 0.00 0.08 0.08 -0.04 4.32 4.44 1mzzA1 THR 224 HG23 -0.03 0.00 -0.15 -0.04 1.22 1.00 1mzzA1 TYR 225 H 0.01 0.18 0.19 -0.55 8.29 8.11 1mzzA1 TYR 225 HA 0.05 0.13 0.44 -0.75 4.56 4.42 1mzzA1 TYR 225 HB2 0.07 0.14 0.23 -0.04 3.06 3.45 1mzzA1 TYR 225 HB3 0.09 0.06 0.06 -0.04 2.98 3.15 1mzzA1 TYR 225 HD2 0.09 0.13 -0.09 -0.04 7.15 7.25 1mzzA1 TYR 225 HE2 0.08 0.02 -0.01 -0.04 6.85 6.89 1mzzA1 MET 226 H 0.17 0.64 0.29 -0.55 8.47 9.03 1mzzA1 MET 226 HA -0.12 0.00 0.45 -0.75 4.52 4.09 1mzzA1 MET 226 HB2 -0.08 0.02 -0.03 -0.04 2.15 2.03 1mzzA1 MET 226 HB3 -0.58 0.00 -0.02 -0.04 2.03 1.39 1mzzA1 MET 226 HG2 -0.04 -0.06 -0.13 -0.04 2.63 2.36 1mzzA1 MET 226 HG3 0.06 0.05 -0.35 -0.04 2.56 2.28 1mzzA1 MET 226 HE3 0.11 -0.02 -0.03 -0.04 2.10 2.11 1mzzA1 ARG 227 H -0.29 0.15 0.20 -0.55 8.46 7.97 1mzzA1 ARG 227 HA -0.08 0.20 0.80 -0.75 4.34 4.50 1mzzA1 ARG 227 HB2 -0.17 -0.04 0.07 -0.04 1.90 1.72 1mzzA1 ARG 227 HB3 -0.15 0.03 -0.01 -0.04 1.80 1.64 1mzzA1 ARG 227 HG2 0.05 0.10 -0.19 -0.04 1.67 1.58 1mzzA1 ARG 227 HG3 -0.08 0.03 -0.10 -0.04 1.67 1.47 1mzzA1 ARG 227 HD2 -0.25 0.00 -0.05 -0.04 3.22 2.89 1mzzA1 ARG 227 HD3 -0.46 -0.01 -0.09 -0.04 3.22 2.62 1mzzA1 PHE 228 H 0.12 0.23 0.08 -0.55 8.34 8.22 1mzzA1 PHE 228 HA 0.03 0.25 1.00 -0.75 4.62 5.14 1mzzA1 PHE 228 HB2 0.07 0.05 -0.08 -0.04 3.15 3.15 1mzzA1 PHE 228 HB3 0.06 -0.17 0.02 -0.04 3.06 2.94 1mzzA1 PHE 228 HD2 0.07 -0.01 -0.13 -0.04 7.28 7.17 1mzzA1 PHE 228 HE2 0.08 0.06 -0.05 -0.04 7.38 7.43 1mzzA1 PHE 228 HZ 0.07 -0.01 -0.04 -0.04 7.32 7.30 1mzzA1 SER 229 H 0.21 0.08 0.13 -0.55 8.46 8.34 1mzzA1 SER 229 HA 0.07 0.21 0.57 -0.75 4.49 4.58 1mzzA1 SER 229 HB2 0.05 0.04 0.07 -0.04 3.95 4.07 1mzzA1 SER 229 HB3 0.06 0.02 0.03 -0.04 3.93 4.00 1mzzA1 ASP 230 H 0.14 0.13 0.05 -0.55 8.40 8.17 1mzzA1 ASP 230 HA 0.08 0.23 0.49 -0.75 4.63 4.68 1mzzA1 ASP 230 HB2 0.07 0.05 0.10 -0.04 2.71 2.89 1mzzA1 ASP 230 HB3 0.06 0.20 -0.17 -0.04 2.70 2.76 1mzzA1 PRO 231 HA 0.21 0.14 0.42 -0.51 4.44 4.69 1mzzA1 PRO 231 HB2 0.27 -0.05 0.08 -0.04 2.28 2.54 1mzzA1 PRO 231 HB3 -0.01 0.14 0.02 -0.04 2.02 2.13 1mzzA1 PRO 231 HG2 -0.01 0.04 -0.02 -0.04 2.03 2.00 1mzzA1 PRO 231 HG3 -0.03 0.19 -0.16 -0.04 2.03 1.99 1mzzA1 PRO 231 HD2 0.08 0.09 0.16 -0.04 3.68 3.97 1mzzA1 PRO 231 HD3 0.06 0.19 0.11 -0.04 3.65 3.96 1mzzA1 SER 232 H 0.17 0.17 -0.13 -0.55 8.46 8.12 1mzzA1 SER 232 HA 0.01 0.06 0.12 -0.75 4.49 3.93 1mzzA1 SER 232 HB2 0.04 -0.02 0.08 -0.04 3.95 4.01 1mzzA1 SER 232 HB3 -0.03 0.03 0.03 -0.04 3.93 3.93 1mzzA1 GLU 233 H 0.05 0.09 -0.32 -0.55 8.60 7.87 1mzzA1 GLU 233 HA -0.00 0.08 0.19 -0.75 4.29 3.80 1mzzA1 GLU 233 HB2 0.07 -0.00 0.08 -0.04 2.09 2.20 1mzzA1 GLU 233 HB3 0.11 -0.03 0.07 -0.04 1.99 2.11 1mzzA1 GLU 233 HG2 0.17 0.06 -0.08 -0.04 2.34 2.44 1mzzA1 GLU 233 HG3 0.10 0.03 0.06 -0.04 2.34 2.49 1mzzA1 GLY 234 H -0.18 0.42 -0.23 -0.55 8.43 7.89 1mzzA1 GLY 234 HA2 -1.72 0.10 0.71 -0.51 4.01 2.60 1mzzA1 GLY 234 HA3 -1.39 0.04 0.34 -0.51 4.01 2.49 1mzzA1 TYR 235 H -0.07 0.46 -0.30 -0.55 8.29 7.84 1mzzA1 TYR 235 HA -0.35 0.02 0.14 -0.75 4.56 3.61 1mzzA1 TYR 235 HB2 -0.77 0.02 0.05 -0.04 3.06 2.32 1mzzA1 TYR 235 HB3 -0.41 0.08 0.20 -0.04 2.98 2.81 1mzzA1 TYR 235 HD2 -1.98 0.01 -0.05 -0.04 7.15 5.09 1mzzA1 TYR 235 HE2 -0.43 -0.01 -0.04 -0.04 6.85 6.32 1mzzA1 GLU 236 H -0.10 0.21 0.00 -0.55 8.60 8.17 1mzzA1 GLU 236 HA -0.47 0.03 0.20 -0.75 4.29 3.30 1mzzA1 GLU 236 HB2 -0.07 0.03 0.04 -0.04 2.09 2.05 1mzzA1 GLU 236 HB3 -0.09 0.01 0.02 -0.04 1.99 1.89 1mzzA1 GLU 236 HG2 0.02 -0.02 0.10 -0.04 2.34 2.40 1mzzA1 GLU 236 HG3 -0.01 0.03 0.04 -0.04 2.34 2.35 1mzzA1 ASP 237 H -0.14 0.17 -0.21 -0.55 8.40 7.67 1mzzA1 ASP 237 HA -0.01 0.04 0.54 -0.75 4.63 4.44 1mzzA1 ASP 237 HB2 0.03 0.14 0.10 -0.04 2.71 2.94 1mzzA1 ASP 237 HB3 0.17 -0.03 0.00 -0.04 2.70 2.80 1mzzA1 MET 238 H -0.16 0.55 -0.11 -0.55 8.47 8.20 1mzzA1 MET 238 HA 0.11 0.16 0.52 -0.75 4.52 4.55 1mzzA1 MET 238 HB2 0.12 -0.01 0.10 -0.04 2.15 2.32 1mzzA1 MET 238 HB3 0.03 0.03 0.11 -0.04 2.03 2.16 1mzzA1 MET 238 HG2 0.23 -0.08 -0.17 -0.04 2.63 2.58 1mzzA1 MET 238 HG3 0.25 0.23 0.12 -0.04 2.56 3.13 1mzzA1 MET 238 HE3 0.20 -0.01 -0.00 -0.04 2.10 2.25 1mzzA1 VAL 239 H -0.42 0.60 0.03 -0.55 8.24 7.89 1mzzA1 VAL 239 HA -0.21 -0.01 0.36 -0.75 4.13 3.52 1mzzA1 VAL 239 HB -0.43 0.06 0.11 -0.04 2.12 1.81 1mzzA1 VAL 239 HG13 -0.17 -0.01 -0.15 -0.04 0.97 0.60 1mzzA1 VAL 239 HG23 -0.92 0.01 0.02 -0.04 0.95 0.02 1mzzA1 ALA 240 H -0.12 0.40 -0.30 -0.55 8.40 7.83 1mzzA1 ALA 240 HA -0.05 0.00 0.25 -0.75 4.34 3.79 1mzzA1 ALA 240 HB3 -0.02 0.03 0.13 -0.04 1.41 1.52 1mzzA1 VAL 241 H 0.04 0.38 -0.12 -0.55 8.24 8.00 1mzzA1 VAL 241 HA 0.09 0.00 0.35 -0.75 4.13 3.81 1mzzA1 VAL 241 HB 0.23 0.14 0.04 -0.04 2.12 2.49 1mzzA1 VAL 241 HG13 0.25 -0.03 -0.14 -0.04 0.97 1.01 1mzzA1 VAL 241 HG23 0.13 0.03 -0.08 -0.04 0.95 0.99 1mzzA1 MET 242 H -0.01 0.72 -0.03 -0.55 8.47 8.61 1mzzA1 MET 242 HA -0.53 0.00 0.41 -0.75 4.52 3.65 1mzzA1 MET 242 HB2 -0.14 0.11 0.12 -0.04 2.15 2.20 1mzzA1 MET 242 HB3 -0.27 -0.07 -0.11 -0.04 2.03 1.55 1mzzA1 MET 242 HG2 -0.59 -0.04 -0.07 -0.04 2.63 1.89 1mzzA1 MET 242 HG3 -0.06 0.18 -0.06 -0.04 2.56 2.59 1mzzA1 MET 242 HE3 0.05 -0.01 -0.21 -0.04 2.10 1.88 1mzzA1 ASP 243 H -0.06 0.69 -0.16 -0.55 8.40 8.32 1mzzA1 ASP 243 HA -0.05 0.00 0.48 -0.75 4.63 4.31 1mzzA1 ASP 243 HB2 -0.03 0.16 0.09 -0.04 2.71 2.89 1mzzA1 ASP 243 HB3 -0.02 -0.07 -0.01 -0.04 2.70 2.56 1mzzA1 THR 244 H 0.03 0.41 -0.48 -0.55 8.28 7.69 1mzzA1 THR 244 HA 0.02 0.09 0.69 -0.75 4.39 4.44 1mzzA1 THR 244 HB 0.05 -0.06 0.09 -0.04 4.32 4.35 1mzzA1 THR 244 HG23 0.03 0.02 0.05 -0.04 1.22 1.29 1mzzA1 LEU 245 H 0.02 0.59 -0.32 -0.55 8.37 8.12 1mzzA1 LEU 245 HA 0.07 0.10 0.25 -0.75 4.35 4.02 1mzzA1 LEU 245 HB2 0.05 0.12 -0.07 -0.04 1.64 1.69 1mzzA1 LEU 245 HB3 0.06 -0.09 0.14 -0.04 1.64 1.72 1mzzA1 LEU 245 HG 0.01 0.06 -0.40 -0.04 1.64 1.27 1mzzA1 LEU 245 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 1mzzA1 LEU 245 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1mzzA1 ILE 246 H 0.16 0.08 -0.69 -0.55 8.25 7.25 1mzzA1 ILE 246 HA 0.07 0.17 0.89 -0.75 4.18 4.56 1mzzA1 ILE 246 HB 0.07 -0.04 0.06 -0.04 1.89 1.94 1mzzA1 ILE 246 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 1mzzA1 ILE 246 HG13 0.06 0.26 -0.20 -0.04 1.21 1.29 1mzzA1 ILE 246 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 1mzzA1 ILE 246 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.82 1mzzA1 PRO 247 HA -0.92 0.09 0.61 -0.51 4.44 3.71 1mzzA1 PRO 247 HB2 -0.27 -0.03 -0.20 -0.04 2.28 1.75 1mzzA1 PRO 247 HB3 -0.64 -0.01 0.12 -0.04 2.02 1.46 1mzzA1 PRO 247 HG2 -0.11 -0.04 -0.02 -0.04 2.03 1.82 1mzzA1 PRO 247 HG3 -0.09 0.01 -0.03 -0.04 2.03 1.87 1mzzA1 PRO 247 HD2 -0.04 0.00 0.17 -0.04 3.68 3.77 1mzzA1 PRO 247 HD3 0.06 0.40 0.15 -0.04 3.65 4.23 1mzzA1 SER 248 H -0.24 0.28 0.45 -0.55 8.46 8.40 1mzzA1 SER 248 HA -0.11 0.15 0.75 -0.75 4.49 4.53 1mzzA1 SER 248 HB2 -0.11 -0.00 -0.02 -0.04 3.95 3.77 1mzzA1 SER 248 HB3 0.17 0.11 0.11 -0.04 3.93 4.28 1mzzA1 HIS 249 H -0.14 0.32 0.14 -0.55 8.41 8.19 1mzzA1 HIS 249 HA -0.10 0.35 0.70 -0.75 4.63 4.84 1mzzA1 HIS 249 HB2 -0.02 -0.13 -0.07 -0.04 3.26 3.00 1mzzA1 HIS 249 HB3 -0.06 0.04 -0.09 -0.04 3.20 3.05 1mzzA1 HIS 249 HD2 -0.14 0.07 -0.01 -0.04 6.97 6.84 1mzzA1 HIS 249 HE1 -1.52 -0.01 -0.09 -0.04 7.75 6.09 1mzzA1 ILE 250 H -0.06 0.76 -0.00 -0.55 8.25 8.40 1mzzA1 ILE 250 HA -0.12 0.26 0.78 -0.75 4.18 4.35 1mzzA1 ILE 250 HB -0.14 -0.02 -0.05 -0.04 1.89 1.64 1mzzA1 ILE 250 HG12 -0.14 0.02 -0.12 -0.04 1.49 1.21 1mzzA1 ILE 250 HG13 -0.14 -0.04 -0.64 -0.04 1.21 0.34 1mzzA1 ILE 250 HG23 -0.10 -0.02 -0.23 -0.04 0.93 0.53 1mzzA1 ILE 250 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.67 1mzzA1 VAL 251 H -0.06 0.62 0.24 -0.55 8.24 8.50 1mzzA1 VAL 251 HA -0.23 0.28 0.85 -0.75 4.13 4.27 1mzzA1 VAL 251 HB -0.05 0.05 -0.21 -0.04 2.12 1.86 1mzzA1 VAL 251 HG13 -0.02 0.00 -0.28 -0.04 0.97 0.63 1mzzA1 VAL 251 HG23 0.09 0.03 -0.28 -0.04 0.95 0.75 1mzzA1 PHE 252 H -0.13 0.27 0.15 -0.55 8.34 8.08 1mzzA1 PHE 252 HA -0.11 0.36 1.06 -0.75 4.62 5.17 1mzzA1 PHE 252 HB2 -0.10 -0.02 0.07 -0.04 3.15 3.07 1mzzA1 PHE 252 HB3 -0.16 0.02 -0.01 -0.04 3.06 2.86 1mzzA1 PHE 252 HD2 -0.06 0.07 -0.26 -0.04 7.28 6.99 1mzzA1 PHE 252 HE2 0.13 0.11 -0.22 -0.04 7.38 7.36 1mzzA1 PHE 252 HZ 0.13 -0.11 -0.28 -0.04 7.32 7.01 1mzzA1 ASN 253 H -0.06 0.44 0.28 -0.55 8.53 8.64 1mzzA1 ASN 253 HA -0.10 0.14 0.56 -0.75 4.76 4.61 1mzzA1 ASN 253 HB2 -0.10 -0.17 -0.25 -0.04 2.88 2.32 1mzzA1 ASN 253 HB3 -0.05 0.02 0.16 -0.04 2.79 2.89 1mzzA1 ASN 253 HD21 -0.03 0.32 0.01 -0.04 7.03 7.29 1mzzA1 ASN 253 HD22 -0.04 -0.05 0.07 -0.04 7.74 7.68 1mzzA1 GLY 254 H 0.00 -0.05 -0.55 -0.55 8.43 7.28 1mzzA1 GLY 254 HA2 -0.01 -0.09 0.19 -0.51 4.01 3.59 1mzzA1 GLY 254 HA3 -0.04 0.12 0.25 -0.51 4.01 3.83 1mzzA1 ALA 255 H -0.04 0.39 -0.19 -0.55 8.40 8.01 1mzzA1 ALA 255 HA -0.11 0.05 0.59 -0.75 4.34 4.11 1mzzA1 ALA 255 HB3 -0.09 0.02 -0.08 -0.04 1.41 1.22 1mzzA1 VAL 256 H -0.11 0.81 0.39 -0.55 8.24 8.78 1mzzA1 VAL 256 HA -0.09 0.10 0.42 -0.75 4.13 3.81 1mzzA1 VAL 256 HB -0.07 -0.00 0.32 -0.04 2.12 2.33 1mzzA1 VAL 256 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.84 1mzzA1 VAL 256 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 1mzzA1 GLY 257 H -0.09 0.24 0.31 -0.55 8.43 8.35 1mzzA1 GLY 257 HA2 -0.10 -0.01 0.36 -0.51 4.01 3.75 1mzzA1 GLY 257 HA3 -0.06 0.07 0.49 -0.51 4.01 4.00 1mzzA1 ALA 258 H -0.05 0.53 -0.25 -0.55 8.40 8.08 1mzzA1 ALA 258 HA -0.04 0.00 0.16 -0.75 4.34 3.71 1mzzA1 ALA 258 HB3 -0.03 0.04 0.08 -0.04 1.41 1.45 1mzzA1 LEU 259 H -0.02 0.07 -0.19 -0.55 8.37 7.69 1mzzA1 LEU 259 HA -0.06 0.48 1.08 -0.75 4.35 5.09 1mzzA1 LEU 259 HB2 0.01 -0.12 0.14 -0.04 1.64 1.62 1mzzA1 LEU 259 HB3 -0.11 -0.00 0.27 -0.04 1.64 1.75 1mzzA1 LEU 259 HG -0.05 0.03 -0.17 -0.04 1.64 1.41 1mzzA1 LEU 259 HD13 -0.23 -0.03 -0.02 -0.04 0.93 0.60 1mzzA1 LEU 259 HD23 -0.17 0.08 0.05 -0.04 0.89 0.81 1mzzA1 THR 260 H -0.07 0.57 -0.47 -0.55 8.28 7.76 1mzzA1 THR 260 HA -0.09 0.08 0.35 -0.75 4.39 3.97 1mzzA1 THR 260 HB -0.21 -0.11 0.16 -0.04 4.32 4.13 1mzzA1 THR 260 HG23 -0.64 -0.00 -0.11 -0.04 1.22 0.43 1mzzA1 GLY 261 H 0.11 0.12 0.07 -0.55 8.43 8.18 1mzzA1 GLY 261 HA2 0.06 0.02 0.33 -0.51 4.01 3.91 1mzzA1 GLY 261 HA3 0.03 0.02 0.24 -0.51 4.01 3.78 1mzzA1 GLU 262 H 0.02 0.14 0.27 -0.55 8.60 8.49 1mzzA1 GLU 262 HA 0.04 0.06 0.51 -0.75 4.29 4.14 1mzzA1 GLU 262 HB2 0.02 -0.08 0.17 -0.04 2.09 2.16 1mzzA1 GLU 262 HB3 0.02 0.07 0.23 -0.04 1.99 2.27 1mzzA1 GLU 262 HG2 0.03 0.07 0.06 -0.04 2.34 2.46 1mzzA1 GLU 262 HG3 0.03 -0.05 0.09 -0.04 2.34 2.36 1mzzA1 GLY 263 H 0.01 0.59 -0.06 -0.55 8.43 8.42 1mzzA1 GLY 263 HA2 0.05 0.13 0.61 -0.51 4.01 4.29 1mzzA1 GLY 263 HA3 0.00 0.28 0.43 -0.51 4.01 4.21 1mzzA1 ALA 264 H 0.03 0.34 -0.85 -0.55 8.40 7.37 1mzzA1 ALA 264 HA -0.01 0.19 0.25 -0.75 4.34 4.02 1mzzA1 ALA 264 HB3 0.09 -0.07 -0.15 -0.04 1.41 1.23 1mzzA1 LEU 265 H -0.07 0.63 0.41 -0.55 8.37 8.79 1mzzA1 LEU 265 HA -0.31 0.10 0.33 -0.75 4.35 3.72 1mzzA1 LEU 265 HB2 -0.17 -0.12 0.03 -0.04 1.64 1.34 1mzzA1 LEU 265 HB3 -1.05 -0.04 0.07 -0.04 1.64 0.59 1mzzA1 LEU 265 HG -0.25 0.13 0.17 -0.04 1.64 1.65 1mzzA1 LEU 265 HD13 -0.40 -0.04 -0.09 -0.04 0.93 0.36 1mzzA1 LEU 265 HD23 -0.90 0.03 -0.03 -0.04 0.89 -0.05 1mzzA1 LYS 266 H 0.20 0.22 0.22 -0.55 8.42 8.50 1mzzA1 LYS 266 HA 0.03 0.34 1.33 -0.75 4.32 5.27 1mzzA1 LYS 266 HB2 0.15 -0.06 0.04 -0.04 1.87 1.96 1mzzA1 LYS 266 HB3 0.07 -0.01 0.05 -0.04 1.79 1.86 1mzzA1 LYS 266 HG2 0.10 0.12 -0.24 -0.04 1.46 1.40 1mzzA1 LYS 266 HG3 0.10 -0.04 -0.04 -0.04 1.46 1.44 1mzzA1 LYS 266 HD2 0.06 -0.03 0.01 -0.04 1.69 1.69 1mzzA1 LYS 266 HD3 0.06 0.12 -0.21 -0.04 1.68 1.60 1mzzA1 LYS 266 HE2 0.05 -0.09 -0.04 -0.04 2.99 2.87 1mzzA1 LYS 266 HE3 0.06 0.04 -0.07 -0.04 2.99 2.98 1mzzA1 ALA 267 H -0.06 0.70 0.43 -0.55 8.40 8.93 1mzzA1 ALA 267 HA -0.00 0.12 0.53 -0.75 4.34 4.23 1mzzA1 ALA 267 HB3 -0.30 0.01 -0.10 -0.04 1.41 0.97 1mzzA1 LYS 268 H -0.01 0.23 0.20 -0.55 8.42 8.28 1mzzA1 LYS 268 HA 0.02 0.12 0.93 -0.75 4.32 4.62 1mzzA1 LYS 268 HB2 0.03 0.00 -0.25 -0.04 1.87 1.61 1mzzA1 LYS 268 HB3 0.03 0.05 -0.02 -0.04 1.79 1.82 1mzzA1 LYS 268 HG2 0.02 0.00 -0.17 -0.04 1.46 1.27 1mzzA1 LYS 268 HG3 0.02 -0.08 -0.07 -0.04 1.46 1.28 1mzzA1 LYS 268 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 1mzzA1 LYS 268 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1mzzA1 LYS 268 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.88 1mzzA1 LYS 268 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.84 1mzzA1 VAL 269 H 0.06 0.68 0.24 -0.55 8.24 8.67 1mzzA1 VAL 269 HA 0.14 0.02 0.11 -0.75 4.13 3.64 1mzzA1 VAL 269 HB 0.07 -0.12 0.11 -0.04 2.12 2.13 1mzzA1 VAL 269 HG13 0.05 0.01 -0.10 -0.04 0.97 0.89 1mzzA1 VAL 269 HG23 0.13 0.04 -0.49 -0.04 0.95 0.59 1mzzA1 GLY 270 H 0.07 0.79 0.32 -0.55 8.43 9.07 1mzzA1 GLY 270 HA2 0.01 0.00 0.36 -0.51 4.01 3.87 1mzzA1 GLY 270 HA3 0.02 0.07 0.55 -0.51 4.01 4.14 1mzzA1 ASP 271 H 0.08 0.55 -0.16 -0.55 8.40 8.31 1mzzA1 ASP 271 HA 0.04 0.04 0.73 -0.75 4.63 4.69 1mzzA1 ASP 271 HB2 0.14 0.10 0.19 -0.04 2.71 3.10 1mzzA1 ASP 271 HB3 0.10 -0.00 -0.20 -0.04 2.70 2.57 1mzzA1 ASN 272 H 0.04 0.16 0.12 -0.55 8.53 8.31 1mzzA1 ASN 272 HA 0.02 0.11 0.45 -0.75 4.76 4.59 1mzzA1 ASN 272 HB2 0.02 0.05 0.14 -0.04 2.88 3.05 1mzzA1 ASN 272 HB3 0.07 -0.09 0.36 -0.04 2.79 3.09 1mzzA1 ASN 272 HD21 0.06 -0.10 -0.09 -0.04 7.03 6.86 1mzzA1 ASN 272 HD22 0.05 0.51 0.11 -0.04 7.74 8.36 1mzzA1 VAL 273 H 0.12 0.67 0.28 -0.55 8.24 8.76 1mzzA1 VAL 273 HA -0.05 0.23 0.99 -0.75 4.13 4.55 1mzzA1 VAL 273 HB 0.27 -0.00 0.12 -0.04 2.12 2.46 1mzzA1 VAL 273 HG13 -0.56 0.00 -0.25 -0.04 0.97 0.13 1mzzA1 VAL 273 HG23 0.22 0.02 -0.13 -0.04 0.95 1.02 1mzzA1 LEU 274 H -0.21 0.82 0.36 -0.55 8.37 8.78 1mzzA1 LEU 274 HA 0.05 0.18 0.90 -0.75 4.35 4.72 1mzzA1 LEU 274 HB2 -0.36 -0.05 -0.01 -0.04 1.64 1.17 1mzzA1 LEU 274 HB3 -0.59 -0.02 0.17 -0.04 1.64 1.16 1mzzA1 LEU 274 HG -0.06 0.01 -0.39 -0.04 1.64 1.16 1mzzA1 LEU 274 HD13 0.13 0.01 -0.28 -0.04 0.93 0.74 1mzzA1 LEU 274 HD23 -0.49 -0.00 -0.15 -0.04 0.89 0.20 1mzzA1 PHE 275 H 0.34 0.76 0.31 -0.55 8.34 9.20 1mzzA1 PHE 275 HA 0.06 0.24 0.77 -0.75 4.62 4.94 1mzzA1 PHE 275 HB2 0.34 -0.04 0.17 -0.04 3.15 3.59 1mzzA1 PHE 275 HB3 0.13 0.01 -0.10 -0.04 3.06 3.05 1mzzA1 PHE 275 HD2 -0.05 0.09 -0.11 -0.04 7.28 7.17 1mzzA1 PHE 275 HE2 0.13 0.01 -0.13 -0.04 7.38 7.34 1mzzA1 PHE 275 HZ 0.47 -0.01 -0.17 -0.04 7.32 7.56 1mzzA1 VAL 276 H 0.12 0.73 0.31 -0.55 8.24 8.84 1mzzA1 VAL 276 HA 0.19 0.20 0.81 -0.75 4.13 4.59 1mzzA1 VAL 276 HB 0.12 -0.01 0.01 -0.04 2.12 2.20 1mzzA1 VAL 276 HG13 -0.01 0.00 -0.28 -0.04 0.97 0.65 1mzzA1 VAL 276 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.68 1mzzA1 HIS 277 H 0.29 0.68 0.27 -0.55 8.41 9.10 1mzzA1 HIS 277 HA 0.11 0.43 0.98 -0.75 4.63 5.39 1mzzA1 HIS 277 HB2 0.31 -0.03 -0.26 -0.04 3.26 3.25 1mzzA1 HIS 277 HB3 0.26 -0.09 -0.01 -0.04 3.20 3.32 1mzzA1 HIS 277 HD2 0.08 0.09 -0.56 -0.04 6.97 6.53 1mzzA1 HIS 277 HE1 0.17 -0.05 -0.24 -0.04 7.75 7.58 1mzzA1 SER 278 H 0.15 0.52 0.39 -0.55 8.46 8.97 1mzzA1 SER 278 HA 0.16 0.26 1.33 -0.75 4.49 5.49 1mzzA1 SER 278 HB2 0.07 0.02 -0.01 -0.04 3.95 3.99 1mzzA1 SER 278 HB3 0.17 -0.05 -0.14 -0.04 3.93 3.87 1mzzA1 GLN 279 H 0.07 0.61 0.20 -0.55 8.47 8.80 1mzzA1 GLN 279 HA 0.06 0.41 0.48 -0.75 4.36 4.56 1mzzA1 GLN 279 HB2 0.09 -0.06 -0.14 -0.04 2.15 2.01 1mzzA1 GLN 279 HB3 0.00 0.01 0.15 -0.04 2.02 2.14 1mzzA1 GLN 279 HG2 0.12 0.00 0.02 -0.04 2.40 2.51 1mzzA1 GLN 279 HG3 0.02 0.05 -0.14 -0.04 2.39 2.29 1mzzA1 GLN 279 HE21 -0.02 -0.10 -0.11 -0.04 6.97 6.69 1mzzA1 GLN 279 HE22 0.00 0.02 -0.28 -0.04 7.69 7.39 1mzzA1 PRO 280 HA -0.03 0.04 0.55 -0.51 4.44 4.49 1mzzA1 PRO 280 HB2 -0.17 0.05 0.02 -0.04 2.28 2.15 1mzzA1 PRO 280 HB3 -0.06 0.04 0.08 -0.04 2.02 2.04 1mzzA1 PRO 280 HG2 -0.04 0.01 -0.07 -0.04 2.03 1.89 1mzzA1 PRO 280 HG3 -0.02 0.09 0.01 -0.04 2.03 2.08 1mzzA1 PRO 280 HD2 0.00 0.24 0.26 -0.04 3.68 4.14 1mzzA1 PRO 280 HD3 0.00 0.14 0.09 -0.04 3.65 3.84 1mzzA1 ASN 281 H -0.01 0.05 -0.17 -0.55 8.53 7.85 1mzzA1 ASN 281 HA -0.02 0.35 1.10 -0.75 4.76 5.43 1mzzA1 ASN 281 HB2 -0.02 0.01 -0.16 -0.04 2.88 2.67 1mzzA1 ASN 281 HB3 0.01 -0.01 -0.09 -0.04 2.79 2.67 1mzzA1 ASN 281 HD21 -0.01 -0.00 -0.06 -0.04 7.03 6.91 1mzzA1 ASN 281 HD22 0.10 0.00 -0.16 -0.04 7.74 7.64 1mzzA1 ARG 282 H -0.00 0.10 0.06 -0.55 8.46 8.06 1mzzA1 ARG 282 HA 0.01 0.23 0.82 -0.75 4.34 4.65 1mzzA1 ARG 282 HB2 0.05 0.05 -0.24 -0.04 1.90 1.72 1mzzA1 ARG 282 HB3 0.01 -0.02 -0.06 -0.04 1.80 1.68 1mzzA1 ARG 282 HG2 0.01 0.05 0.03 -0.04 1.67 1.72 1mzzA1 ARG 282 HG3 0.05 0.03 0.10 -0.04 1.67 1.81 1mzzA1 ARG 282 HD2 0.10 0.01 -0.06 -0.04 3.22 3.23 1mzzA1 ARG 282 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 1mzzA1 ASP 283 H -0.01 0.12 0.14 -0.55 8.40 8.11 1mzzA1 ASP 283 HA -0.22 0.18 0.31 -0.75 4.63 4.15 1mzzA1 ASP 283 HB2 0.02 -0.03 -0.03 -0.04 2.71 2.64 1mzzA1 ASP 283 HB3 -0.39 0.09 -0.04 -0.04 2.70 2.31 1mzzA1 SER 284 H -0.41 0.66 0.38 -0.55 8.46 8.55 1mzzA1 SER 284 HA -0.07 0.19 0.87 -0.75 4.49 4.72 1mzzA1 SER 284 HB2 0.01 0.11 -0.17 -0.04 3.95 3.86 1mzzA1 SER 284 HB3 -0.23 0.01 -0.02 -0.04 3.93 3.65 1mzzA1 ARG 285 H -0.09 0.07 0.05 -0.55 8.46 7.94 1mzzA1 ARG 285 HA -0.06 0.47 0.81 -0.75 4.34 4.81 1mzzA1 ARG 285 HB2 -0.02 0.06 0.07 -0.04 1.90 1.98 1mzzA1 ARG 285 HB3 0.17 0.05 -0.02 -0.04 1.80 1.95 1mzzA1 ARG 285 HG2 -0.01 -0.10 0.08 -0.04 1.67 1.59 1mzzA1 ARG 285 HG3 -0.00 -0.14 0.07 -0.04 1.67 1.55 1mzzA1 ARG 285 HD2 0.02 -0.08 -0.29 -0.04 3.22 2.84 1mzzA1 ARG 285 HD3 0.02 0.08 -0.17 -0.04 3.22 3.12 1mzzA1 PRO 286 HA -0.47 0.27 0.28 -0.51 4.44 4.01 1mzzA1 PRO 286 HB2 -1.75 -0.02 -0.32 -0.04 2.28 0.16 1mzzA1 PRO 286 HB3 -0.67 0.05 -0.14 -0.04 2.02 1.21 1mzzA1 PRO 286 HG2 -0.73 -0.00 -0.20 -0.04 2.03 1.05 1mzzA1 PRO 286 HG3 -0.80 0.07 -0.17 -0.04 2.03 1.09 1mzzA1 PRO 286 HD2 -0.45 0.12 -0.39 -0.04 3.68 2.92 1mzzA1 PRO 286 HD3 -0.45 0.01 -0.36 -0.04 3.65 2.81 1mzzA1 HIS 287 H -0.73 0.44 0.33 -0.55 8.41 7.91 1mzzA1 HIS 287 HA -0.73 0.23 0.77 -0.75 4.63 4.15 1mzzA1 HIS 287 HB2 -0.26 0.00 -0.23 -0.04 3.26 2.73 1mzzA1 HIS 287 HB3 -0.18 -0.02 0.02 -0.04 3.20 2.97 1mzzA1 HIS 287 HD2 0.03 -0.07 -0.28 -0.04 6.97 6.60 1mzzA1 HIS 287 HE1 -0.11 -0.03 0.01 -0.04 7.75 7.57 1mzzA1 LEU 288 H -0.66 0.32 -0.01 -0.55 8.37 7.47 1mzzA1 LEU 288 HA -0.20 0.15 0.63 -0.75 4.35 4.18 1mzzA1 LEU 288 HB2 -0.14 0.00 -0.14 -0.04 1.64 1.32 1mzzA1 LEU 288 HB3 -0.33 0.00 -0.09 -0.04 1.64 1.18 1mzzA1 LEU 288 HG -0.02 -0.04 -0.36 -0.04 1.64 1.18 1mzzA1 LEU 288 HD13 0.13 0.03 -0.23 -0.04 0.93 0.82 1mzzA1 LEU 288 HD23 -0.47 -0.01 -0.14 -0.04 0.89 0.24 1mzzA1 ILE 289 H 0.01 0.84 0.32 -0.55 8.25 8.86 1mzzA1 ILE 289 HA 0.01 0.09 0.40 -0.75 4.18 3.92 1mzzA1 ILE 289 HB 0.10 -0.23 0.30 -0.04 1.89 2.01 1mzzA1 ILE 289 HG12 0.45 -0.01 -0.07 -0.04 1.49 1.82 1mzzA1 ILE 289 HG13 0.16 0.17 0.02 -0.04 1.21 1.52 1mzzA1 ILE 289 HG23 0.07 0.01 -0.10 -0.04 0.93 0.87 1mzzA1 ILE 289 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1mzzA1 GLY 290 H -0.01 0.21 0.23 -0.55 8.43 8.32 1mzzA1 GLY 290 HA2 0.02 -0.01 0.34 -0.51 4.01 3.84 1mzzA1 GLY 290 HA3 -0.11 0.14 0.66 -0.51 4.01 4.19 1mzzA1 GLY 291 H -0.11 0.43 -0.43 -0.55 8.43 7.77 1mzzA1 GLY 291 HA2 -0.03 0.15 0.77 -0.51 4.01 4.39 1mzzA1 GLY 291 HA3 -0.56 -0.05 0.19 -0.51 4.01 3.08 1mzzA1 HIS 292 H -1.32 0.23 0.16 -0.55 8.41 6.94 1mzzA1 HIS 292 HA -0.07 0.27 0.73 -0.75 4.63 4.80 1mzzA1 HIS 292 HB2 0.04 -0.14 -0.17 -0.04 3.26 2.95 1mzzA1 HIS 292 HB3 -0.00 0.06 -0.16 -0.04 3.20 3.05 1mzzA1 HIS 292 HD2 0.03 0.06 -0.24 -0.04 6.97 6.78 1mzzA1 HIS 292 HE1 0.05 -0.02 -0.13 -0.04 7.75 7.61 1mzzA1 GLY 293 H 0.12 0.68 0.05 -0.55 8.43 8.73 1mzzA1 GLY 293 HA2 -0.28 0.21 0.72 -0.51 4.01 4.15 1mzzA1 GLY 293 HA3 -0.74 -0.00 0.16 -0.51 4.01 2.92 1mzzA1 ASP 294 H 0.13 0.42 0.16 -0.55 8.40 8.56 1mzzA1 ASP 294 HA -0.01 -0.04 0.63 -0.75 4.63 4.46 1mzzA1 ASP 294 HB2 0.01 0.09 0.08 -0.04 2.71 2.85 1mzzA1 ASP 294 HB3 -0.03 -0.00 0.06 -0.04 2.70 2.68 1mzzA1 LEU 295 H -0.16 0.36 -0.01 -0.55 8.37 8.01 1mzzA1 LEU 295 HA -0.39 0.35 0.67 -0.75 4.35 4.23 1mzzA1 LEU 295 HB2 -0.17 -0.10 0.09 -0.04 1.64 1.41 1mzzA1 LEU 295 HB3 -0.70 0.06 0.02 -0.04 1.64 0.98 1mzzA1 LEU 295 HG -0.09 -0.04 -0.44 -0.04 1.64 1.03 1mzzA1 LEU 295 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 1mzzA1 LEU 295 HD23 -0.11 0.03 0.01 -0.04 0.89 0.78 1mzzA1 VAL 296 H -0.53 0.63 0.25 -0.55 8.24 8.03 1mzzA1 VAL 296 HA -0.33 0.27 0.97 -0.75 4.13 4.28 1mzzA1 VAL 296 HB -0.40 -0.02 0.04 -0.04 2.12 1.70 1mzzA1 VAL 296 HG13 -0.53 -0.03 -0.22 -0.04 0.97 0.15 1mzzA1 VAL 296 HG23 -0.80 0.01 -0.30 -0.04 0.95 -0.18 1mzzA1 TRP 297 H 0.35 0.84 0.20 -0.55 7.97 8.81 1mzzA1 TRP 297 HA -0.02 0.23 0.92 -0.75 4.62 5.00 1mzzA1 TRP 297 HB2 0.01 0.05 0.22 -0.04 3.23 3.47 1mzzA1 TRP 297 HB3 -0.09 -0.17 0.13 -0.04 3.23 3.06 1mzzA1 TRP 297 HD1 0.05 0.11 -0.19 -0.04 7.22 7.14 1mzzA1 TRP 297 HE1 0.13 0.30 -0.04 -0.04 10.20 10.55 1mzzA1 TRP 297 HE3 0.11 0.15 -0.17 -0.04 7.59 7.63 1mzzA1 TRP 297 HZ2 0.04 0.33 0.07 -0.04 7.44 7.84 1mzzA1 TRP 297 HZ3 0.03 -0.04 -0.19 -0.04 7.13 6.89 1mzzA1 TRP 297 HH2 -0.01 -0.02 -0.14 -0.04 7.19 6.98 1mzzA1 GLU 298 H 0.04 0.24 -0.01 -0.55 8.60 8.33 1mzzA1 GLU 298 HA 0.17 0.09 0.61 -0.75 4.29 4.41 1mzzA1 GLU 298 HB2 0.27 0.16 0.16 -0.04 2.09 2.64 1mzzA1 GLU 298 HB3 0.18 -0.06 0.10 -0.04 1.99 2.17 1mzzA1 GLU 298 HG2 0.10 -0.03 0.11 -0.04 2.34 2.47 1mzzA1 GLU 298 HG3 0.14 0.08 -0.09 -0.04 2.34 2.43 1mzzA1 THR 299 H 0.09 0.03 -0.09 -0.55 8.28 7.77 1mzzA1 THR 299 HA 0.04 0.18 0.63 -0.75 4.39 4.49 1mzzA1 THR 299 HB 0.01 0.07 0.15 -0.04 4.32 4.51 1mzzA1 THR 299 HG23 0.07 -0.00 0.02 -0.04 1.22 1.27 1mzzA1 GLY 300 H 0.09 0.00 -0.46 -0.55 8.43 7.52 1mzzA1 GLY 300 HA2 -0.17 -0.07 0.42 -0.51 4.01 3.68 1mzzA1 GLY 300 HA3 -0.25 0.51 0.39 -0.51 4.01 4.15 1mzzA1 LYS 301 H -0.10 0.07 -0.12 -0.55 8.42 7.72 1mzzA1 LYS 301 HA -0.54 0.23 1.02 -0.75 4.32 4.27 1mzzA1 LYS 301 HB2 -0.05 -0.12 0.13 -0.04 1.87 1.79 1mzzA1 LYS 301 HB3 -0.10 0.03 0.08 -0.04 1.79 1.77 1mzzA1 LYS 301 HG2 -0.21 0.14 -0.23 -0.04 1.46 1.12 1mzzA1 LYS 301 HG3 -0.12 -0.05 -0.03 -0.04 1.46 1.22 1mzzA1 LYS 301 HD2 -0.70 -0.01 -0.06 -0.04 1.69 0.88 1mzzA1 LYS 301 HD3 -0.79 0.27 -0.12 -0.04 1.68 1.00 1mzzA1 LYS 301 HE2 -0.25 -0.09 0.02 -0.04 2.99 2.62 1mzzA1 LYS 301 HE3 -1.29 -0.08 -0.05 -0.04 2.99 1.52 1mzzA1 PHE 302 H -0.48 0.29 -0.14 -0.55 8.34 7.46 1mzzA1 PHE 302 HA -0.60 0.11 -0.09 -0.75 4.62 3.28 1mzzA1 PHE 302 HB2 -0.46 -0.00 -0.04 -0.04 3.15 2.61 1mzzA1 PHE 302 HB3 -0.50 0.04 0.07 -0.04 3.06 2.63 1mzzA1 PHE 302 HD2 -1.43 0.06 -0.10 -0.04 7.28 5.76 1mzzA1 PHE 302 HE2 -0.54 -0.00 -0.25 -0.04 7.38 6.55 1mzzA1 PHE 302 HZ -0.31 -0.00 -0.20 -0.04 7.32 6.76 1mzzA1 HIS 303 H -0.08 0.08 -0.22 -0.55 8.41 7.65 1mzzA1 HIS 303 HA 0.14 0.30 1.16 -0.75 4.63 5.48 1mzzA1 HIS 303 HB2 0.08 -0.01 0.04 -0.04 3.26 3.33 1mzzA1 HIS 303 HB3 0.08 0.00 0.14 -0.04 3.20 3.38 1mzzA1 HIS 303 HD2 0.08 -0.01 0.06 -0.04 6.97 7.04 1mzzA1 HIS 303 HE1 0.06 -0.04 -0.00 -0.04 7.75 7.73 1mzzA1 ASN 304 H 0.22 0.55 -0.03 -0.55 8.53 8.72 1mzzA1 ASN 304 HA 0.17 0.10 0.76 -0.75 4.76 5.04 1mzzA1 ASN 304 HB2 0.25 0.01 0.10 -0.04 2.88 3.20 1mzzA1 ASN 304 HB3 0.14 -0.02 0.13 -0.04 2.79 2.99 1mzzA1 ASN 304 HD21 0.09 -0.02 -0.05 -0.04 7.03 7.01 1mzzA1 ASN 304 HD22 0.11 0.04 0.01 -0.04 7.74 7.85 1mzzA1 ALA 305 H 0.12 0.04 0.12 -0.55 8.40 8.13 1mzzA1 ALA 305 HA 0.19 0.16 0.40 -0.75 4.34 4.33 1mzzA1 ALA 305 HB3 0.05 -0.01 0.10 -0.04 1.41 1.51 1mzzA1 PRO 306 HA -0.77 0.16 0.69 -0.51 4.44 4.01 1mzzA1 PRO 306 HB2 -0.95 -0.07 -0.02 -0.04 2.28 1.20 1mzzA1 PRO 306 HB3 -2.80 -0.01 -0.13 -0.04 2.02 -0.97 1mzzA1 PRO 306 HG2 -0.23 -0.12 0.01 -0.04 2.03 1.65 1mzzA1 PRO 306 HG3 -0.35 0.14 0.05 -0.04 2.03 1.83 1mzzA1 PRO 306 HD2 0.04 -0.00 -0.03 -0.04 3.68 3.65 1mzzA1 PRO 306 HD3 0.26 0.34 0.07 -0.04 3.65 4.27 1mzzA1 GLU 307 H -0.34 0.54 0.37 -0.55 8.60 8.62 1mzzA1 GLU 307 HA -0.18 0.26 1.01 -0.75 4.29 4.63 1mzzA1 GLU 307 HB2 -0.15 -0.06 0.09 -0.04 2.09 1.93 1mzzA1 GLU 307 HB3 -0.11 0.05 0.11 -0.04 1.99 2.00 1mzzA1 GLU 307 HG2 -0.08 0.06 -0.02 -0.04 2.34 2.26 1mzzA1 GLU 307 HG3 -0.09 -0.02 0.05 -0.04 2.34 2.24 1mzzA1 ARG 308 H -0.16 0.19 0.23 -0.55 8.46 8.16 1mzzA1 ARG 308 HA -0.21 0.46 0.95 -0.75 4.34 4.79 1mzzA1 ARG 308 HB2 -0.21 -0.06 0.08 -0.04 1.90 1.67 1mzzA1 ARG 308 HB3 -0.18 0.00 0.10 -0.04 1.80 1.68 1mzzA1 ARG 308 HG2 -0.26 0.19 0.00 -0.04 1.67 1.56 1mzzA1 ARG 308 HG3 -0.35 -0.07 -0.17 -0.04 1.67 1.04 1mzzA1 ARG 308 HD2 -0.34 0.01 0.03 -0.04 3.22 2.88 1mzzA1 ARG 308 HD3 -0.98 -0.08 0.02 -0.04 3.22 2.13 1mzzA1 ASP 309 H -0.10 0.28 0.30 -0.55 8.40 8.34 1mzzA1 ASP 309 HA -0.04 -0.00 0.20 -0.75 4.63 4.03 1mzzA1 ASP 309 HB2 -0.07 0.16 0.03 -0.04 2.71 2.79 1mzzA1 ASP 309 HB3 -0.09 -0.02 0.19 -0.04 2.70 2.73 1mzzA1 LEU 310 H -0.04 0.33 -0.12 -0.55 8.37 8.00 1mzzA1 LEU 310 HA 0.08 0.10 -0.09 -0.75 4.35 3.69 1mzzA1 LEU 310 HB2 0.13 -0.10 -0.22 -0.04 1.64 1.41 1mzzA1 LEU 310 HB3 0.29 0.09 -0.25 -0.04 1.64 1.72 1mzzA1 LEU 310 HG -0.11 0.02 -0.32 -0.04 1.64 1.19 1mzzA1 LEU 310 HD13 0.03 0.00 -0.07 -0.04 0.93 0.85 1mzzA1 LEU 310 HD23 0.00 0.02 -0.11 -0.04 0.89 0.77 1mzzA1 GLU 311 H 0.16 0.09 0.20 -0.55 8.60 8.50 1mzzA1 GLU 311 HA 0.15 0.19 0.67 -0.75 4.29 4.54 1mzzA1 GLU 311 HB2 0.14 0.01 0.09 -0.04 2.09 2.29 1mzzA1 GLU 311 HB3 0.14 0.04 0.11 -0.04 1.99 2.23 1mzzA1 GLU 311 HG2 0.06 -0.05 0.19 -0.04 2.34 2.50 1mzzA1 GLU 311 HG3 0.00 0.03 -0.00 -0.04 2.34 2.33 1mzzA1 THR 312 H 0.18 0.18 0.14 -0.55 8.28 8.22 1mzzA1 THR 312 HA -0.22 0.38 0.75 -0.75 4.39 4.54 1mzzA1 THR 312 HB -0.06 -0.08 0.01 -0.04 4.32 4.15 1mzzA1 THR 312 HG23 -0.13 0.06 -0.18 -0.04 1.22 0.92 1mzzA1 TRP 313 H -0.48 0.58 0.13 -0.55 7.97 7.65 1mzzA1 TRP 313 HA 0.04 0.19 0.78 -0.75 4.62 4.87 1mzzA1 TRP 313 HB2 0.04 -0.08 0.07 -0.04 3.23 3.22 1mzzA1 TRP 313 HB3 0.01 -0.01 -0.10 -0.04 3.23 3.09 1mzzA1 TRP 313 HD1 0.01 0.03 -0.24 -0.04 7.22 6.99 1mzzA1 TRP 313 HE1 0.14 0.04 -0.22 -0.04 10.20 10.11 1mzzA1 TRP 313 HE3 -0.03 -0.12 -0.58 -0.04 7.59 6.82 1mzzA1 TRP 313 HZ2 0.08 0.02 -0.22 -0.04 7.44 7.28 1mzzA1 TRP 313 HZ3 -0.16 0.07 -0.37 -0.04 7.13 6.63 1mzzA1 TRP 313 HH2 -0.21 0.03 -0.29 -0.04 7.19 6.67 1mzzA1 PHE 314 H 0.40 0.17 0.09 -0.55 8.34 8.45 1mzzA1 PHE 314 HA -0.04 0.29 1.10 -0.75 4.62 5.22 1mzzA1 PHE 314 HB2 0.03 -0.01 -0.23 -0.04 3.15 2.90 1mzzA1 PHE 314 HB3 0.06 -0.06 0.06 -0.04 3.06 3.08 1mzzA1 PHE 314 HD2 -0.00 -0.01 -0.08 -0.04 7.28 7.15 1mzzA1 PHE 314 HE2 -0.00 -0.03 -0.13 -0.04 7.38 7.17 1mzzA1 PHE 314 HZ 0.00 -0.03 -0.08 -0.04 7.32 7.17 1mzzA1 ILE 315 H -0.40 0.62 0.18 -0.55 8.25 8.11 1mzzA1 ILE 315 HA -0.08 0.26 0.69 -0.75 4.18 4.29 1mzzA1 ILE 315 HB -0.27 -0.11 -0.00 -0.04 1.89 1.46 1mzzA1 ILE 315 HG12 -0.27 -0.09 -0.25 -0.04 1.49 0.84 1mzzA1 ILE 315 HG13 -0.49 0.01 -0.19 -0.04 1.21 0.50 1mzzA1 ILE 315 HG23 -0.02 0.03 -0.29 -0.04 0.93 0.61 1mzzA1 ILE 315 HD13 0.18 0.04 -0.14 -0.04 0.88 0.92 1mzzA1 ARG 316 H -0.14 0.21 -0.01 -0.55 8.46 7.97 1mzzA1 ARG 316 HA -0.38 -0.02 0.20 -0.75 4.34 3.38 1mzzA1 ARG 316 HB2 -0.01 0.01 0.03 -0.04 1.90 1.89 1mzzA1 ARG 316 HB3 0.01 0.13 -0.09 -0.04 1.80 1.81 1mzzA1 ARG 316 HG2 0.18 -0.00 -0.04 -0.04 1.67 1.76 1mzzA1 ARG 316 HG3 0.10 -0.06 -0.11 -0.04 1.67 1.56 1mzzA1 ARG 316 HD2 0.06 0.04 -0.00 -0.04 3.22 3.28 1mzzA1 ARG 316 HD3 0.07 0.03 -0.03 -0.04 3.22 3.26 1mzzA1 GLY 317 H -0.09 -0.03 -0.10 -0.55 8.43 7.67 1mzzA1 GLY 317 HA2 -0.03 0.22 0.27 -0.51 4.01 3.96 1mzzA1 GLY 317 HA3 -0.01 -0.05 -0.20 -0.51 4.01 3.23 1mzzA1 GLY 318 H 0.01 0.15 0.06 -0.55 8.43 8.10 1mzzA1 GLY 318 HA2 0.12 0.09 0.39 -0.51 4.01 4.10 1mzzA1 GLY 318 HA3 0.12 0.08 0.72 -0.51 4.01 4.41 1mzzA1 THR 319 H 0.03 0.42 0.13 -0.55 8.28 8.32 1mzzA1 THR 319 HA 0.11 0.07 0.53 -0.75 4.39 4.35 1mzzA1 THR 319 HB -0.00 0.06 0.13 -0.04 4.32 4.47 1mzzA1 THR 319 HG23 0.05 -0.02 -0.26 -0.04 1.22 0.95 1mzzA1 ALA 320 H -0.05 0.33 0.17 -0.55 8.40 8.31 1mzzA1 ALA 320 HA 0.07 0.27 1.09 -0.75 4.34 5.01 1mzzA1 ALA 320 HB3 -0.04 -0.01 -0.36 -0.04 1.41 0.96 1mzzA1 GLY 321 H 0.14 0.55 0.29 -0.55 8.43 8.86 1mzzA1 GLY 321 HA2 0.01 0.16 0.91 -0.51 4.01 4.57 1mzzA1 GLY 321 HA3 0.14 0.09 0.28 -0.51 4.01 4.01 1mzzA1 ALA 322 H 0.21 0.44 0.27 -0.55 8.40 8.77 1mzzA1 ALA 322 HA 0.28 0.37 1.26 -0.75 4.34 5.49 1mzzA1 ALA 322 HB3 0.25 -0.02 -0.26 -0.04 1.41 1.35 1mzzA1 ALA 323 H 0.30 0.47 0.29 -0.55 8.40 8.91 1mzzA1 ALA 323 HA -0.03 0.26 1.21 -0.75 4.34 5.02 1mzzA1 ALA 323 HB3 -0.41 -0.00 -0.12 -0.04 1.41 0.83 1mzzA1 LEU 324 H 0.04 0.77 0.41 -0.55 8.37 9.04 1mzzA1 LEU 324 HA 0.19 0.32 0.91 -0.75 4.35 5.02 1mzzA1 LEU 324 HB2 0.26 0.04 0.11 -0.04 1.64 2.01 1mzzA1 LEU 324 HB3 0.10 -0.10 0.05 -0.04 1.64 1.65 1mzzA1 LEU 324 HG 0.13 -0.01 -0.16 -0.04 1.64 1.56 1mzzA1 LEU 324 HD13 0.17 -0.01 -0.32 -0.04 0.93 0.74 1mzzA1 LEU 324 HD23 0.31 0.00 -0.20 -0.04 0.89 0.96 1mzzA1 TYR 325 H 0.22 0.67 0.39 -0.55 8.29 9.03 1mzzA1 TYR 325 HA -0.05 -0.01 0.82 -0.75 4.56 4.56 1mzzA1 TYR 325 HB2 0.01 0.07 -0.09 -0.04 3.06 3.01 1mzzA1 TYR 325 HB3 -0.02 0.01 0.05 -0.04 2.98 2.98 1mzzA1 TYR 325 HD2 -0.84 -0.08 -0.11 -0.04 7.15 6.08 1mzzA1 TYR 325 HE2 -0.36 -0.00 -0.08 -0.04 6.85 6.37 1mzzA1 LYS 326 H -0.57 0.14 0.10 -0.55 8.42 7.54 1mzzA1 LYS 326 HA -0.18 0.31 0.51 -0.75 4.32 4.21 1mzzA1 LYS 326 HB2 -0.12 -0.04 -0.05 -0.04 1.87 1.61 1mzzA1 LYS 326 HB3 -0.24 -0.03 0.07 -0.04 1.79 1.55 1mzzA1 LYS 326 HG2 -0.11 0.08 -0.30 -0.04 1.46 1.10 1mzzA1 LYS 326 HG3 -0.05 0.08 -0.37 -0.04 1.46 1.07 1mzzA1 LYS 326 HD2 -0.06 -0.03 -0.06 -0.04 1.69 1.50 1mzzA1 LYS 326 HD3 -0.10 -0.05 -0.05 -0.04 1.68 1.44 1mzzA1 LYS 326 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1mzzA1 LYS 326 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1mzzA1 PHE 327 H 0.08 0.50 0.24 -0.55 8.34 8.61 1mzzA1 PHE 327 HA -0.28 0.07 0.10 -0.75 4.62 3.76 1mzzA1 PHE 327 HB2 -0.02 0.05 -0.00 -0.04 3.15 3.14 1mzzA1 PHE 327 HB3 0.03 0.02 -0.25 -0.04 3.06 2.82 1mzzA1 PHE 327 HD2 -0.10 0.08 -0.04 -0.04 7.28 7.19 1mzzA1 PHE 327 HE2 -0.63 0.01 -0.15 -0.04 7.38 6.57 1mzzA1 PHE 327 HZ 0.19 -0.02 -0.18 -0.04 7.32 7.28 1mzzA1 LEU 328 H 0.21 0.09 0.22 -0.55 8.37 8.34 1mzzA1 LEU 328 HA 0.01 0.18 0.59 -0.75 4.35 4.37 1mzzA1 LEU 328 HB2 0.04 0.04 0.03 -0.04 1.64 1.72 1mzzA1 LEU 328 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.62 1mzzA1 LEU 328 HG -0.13 0.12 0.03 -0.04 1.64 1.62 1mzzA1 LEU 328 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1mzzA1 LEU 328 HD23 -0.08 0.00 -0.18 -0.04 0.89 0.60 1mzzA1 GLN 329 H 0.32 0.07 0.12 -0.55 8.47 8.44 1mzzA1 GLN 329 HA -0.02 0.18 0.87 -0.75 4.36 4.64 1mzzA1 GLN 329 HB2 0.25 -0.00 -0.05 -0.04 2.15 2.31 1mzzA1 GLN 329 HB3 -0.02 0.14 -0.07 -0.04 2.02 2.02 1mzzA1 GLN 329 HG2 -0.17 -0.11 -0.33 -0.04 2.40 1.74 1mzzA1 GLN 329 HG3 -0.27 0.06 -0.06 -0.04 2.39 2.08 1mzzA1 GLN 329 HE21 -1.41 0.25 0.16 -0.04 6.97 5.93 1mzzA1 GLN 329 HE22 -0.81 0.02 -0.04 -0.04 7.69 6.82 1mzzA1 PRO 330 HA 0.27 0.10 0.06 -0.51 4.44 4.36 1mzzA1 PRO 330 HB2 0.19 0.09 0.03 -0.04 2.28 2.55 1mzzA1 PRO 330 HB3 0.18 -0.14 -0.47 -0.04 2.02 1.55 1mzzA1 PRO 330 HG2 0.48 0.00 -0.11 -0.04 2.03 2.36 1mzzA1 PRO 330 HG3 0.30 0.06 -0.25 -0.04 2.03 2.09 1mzzA1 PRO 330 HD2 0.27 -0.04 0.03 -0.04 3.68 3.90 1mzzA1 PRO 330 HD3 0.18 0.21 -0.44 -0.04 3.65 3.56 1mzzA1 GLY 331 H 0.20 0.55 0.34 -0.55 8.43 8.98 1mzzA1 GLY 331 HA2 0.10 -0.04 0.27 -0.51 4.01 3.83 1mzzA1 GLY 331 HA3 0.12 0.20 0.82 -0.51 4.01 4.64 1mzzA1 VAL 332 H -0.00 0.11 0.19 -0.55 8.24 7.98 1mzzA1 VAL 332 HA 0.12 0.25 0.87 -0.75 4.13 4.61 1mzzA1 VAL 332 HB -0.07 -0.04 0.13 -0.04 2.12 2.09 1mzzA1 VAL 332 HG13 -0.18 0.02 -0.04 -0.04 0.97 0.72 1mzzA1 VAL 332 HG23 -0.02 -0.02 0.06 -0.04 0.95 0.93 1mzzA1 TYR 333 H 0.34 0.68 0.43 -0.55 8.29 9.19 1mzzA1 TYR 333 HA 0.10 0.27 0.77 -0.75 4.56 4.95 1mzzA1 TYR 333 HB2 0.21 -0.09 0.04 -0.04 3.06 3.18 1mzzA1 TYR 333 HB3 0.18 -0.01 -0.06 -0.04 2.98 3.05 1mzzA1 TYR 333 HD2 0.13 0.06 -0.38 -0.04 7.15 6.92 1mzzA1 TYR 333 HE2 0.24 0.09 -0.45 -0.04 6.85 6.69 1mzzA1 ALA 334 H 0.17 0.27 0.22 -0.55 8.40 8.51 1mzzA1 ALA 334 HA 0.33 0.30 1.06 -0.75 4.34 5.28 1mzzA1 ALA 334 HB3 0.14 -0.01 0.03 -0.04 1.41 1.52 1mzzA1 TYR 335 H 0.30 0.67 0.17 -0.55 8.29 8.88 1mzzA1 TYR 335 HA -0.04 0.20 0.93 -0.75 4.56 4.89 1mzzA1 TYR 335 HB2 -0.08 -0.02 -0.11 -0.04 3.06 2.81 1mzzA1 TYR 335 HB3 -0.02 -0.03 0.07 -0.04 2.98 2.95 1mzzA1 TYR 335 HD2 -0.43 -0.03 -0.24 -0.04 7.15 6.40 1mzzA1 TYR 335 HE2 -0.23 -0.01 -0.22 -0.04 6.85 6.35 1mzzA1 VAL 336 H -0.29 0.67 0.32 -0.55 8.24 8.39 1mzzA1 VAL 336 HA 0.28 0.33 1.18 -0.75 4.13 5.16 1mzzA1 VAL 336 HB -0.06 0.13 -0.18 -0.04 2.12 1.97 1mzzA1 VAL 336 HG13 0.05 -0.03 -0.28 -0.04 0.97 0.67 1mzzA1 VAL 336 HG23 -0.07 -0.01 -0.25 -0.04 0.95 0.58 1mzzA1 ASN 337 H 0.06 0.55 0.18 -0.55 8.53 8.77 1mzzA1 ASN 337 HA -0.03 -0.02 0.20 -0.75 4.76 4.16 1mzzA1 ASN 337 HB2 0.12 0.04 -0.01 -0.04 2.88 2.99 1mzzA1 ASN 337 HB3 -0.06 0.11 0.14 -0.04 2.79 2.94 1mzzA1 ASN 337 HD21 -0.03 0.10 0.02 -0.04 7.03 7.08 1mzzA1 ASN 337 HD22 -0.01 0.08 -0.04 -0.04 7.74 7.73 1mzzA1 HIS 338 H -0.04 0.78 0.24 -0.55 8.41 8.86 1mzzA1 HIS 338 HA -0.11 0.17 0.59 -0.75 4.63 4.52 1mzzA1 HIS 338 HB2 -0.20 0.11 0.00 -0.04 3.26 3.13 1mzzA1 HIS 338 HB3 -0.17 -0.02 0.08 -0.04 3.20 3.04 1mzzA1 HIS 338 HD2 -0.82 0.03 -0.11 -0.04 6.97 6.03 1mzzA1 HIS 338 HE1 -0.16 -0.02 0.00 -0.04 7.75 7.53 1mzzA1 ASN 339 H -0.03 0.10 -0.40 -0.55 8.53 7.65 1mzzA1 ASN 339 HA -0.01 0.18 0.75 -0.75 4.76 4.92 1mzzA1 ASN 339 HB2 -0.01 0.10 0.08 -0.04 2.88 3.01 1mzzA1 ASN 339 HB3 -0.04 -0.00 0.11 -0.04 2.79 2.82 1mzzA1 ASN 339 HD21 -0.04 0.05 0.00 -0.04 7.03 7.00 1mzzA1 ASN 339 HD22 -0.02 0.07 0.01 -0.04 7.74 7.76 1mzzA1 LEU 340 H -0.09 0.24 0.00 -0.55 8.37 7.98 1mzzA1 LEU 340 HA -0.20 0.18 0.10 -0.75 4.35 3.68 1mzzA1 LEU 340 HB2 -0.13 0.00 0.10 -0.04 1.64 1.58 1mzzA1 LEU 340 HB3 -0.15 0.03 0.08 -0.04 1.64 1.55 1mzzA1 LEU 340 HG -0.33 0.05 -0.06 -0.04 1.64 1.26 1mzzA1 LEU 340 HD13 -0.11 0.01 0.01 -0.04 0.93 0.79 1mzzA1 LEU 340 HD23 -0.66 0.03 -0.09 -0.04 0.89 0.13 1mzzA1 ILE 341 H -0.14 0.04 -0.29 -0.55 8.25 7.32 1mzzA1 ILE 341 HA -0.37 0.10 0.25 -0.75 4.18 3.40 1mzzA1 ILE 341 HB -0.15 0.02 -0.01 -0.04 1.89 1.71 1mzzA1 ILE 341 HG12 -0.37 0.05 -0.01 -0.04 1.49 1.13 1mzzA1 ILE 341 HG13 -0.19 -0.13 0.02 -0.04 1.21 0.87 1mzzA1 ILE 341 HG23 -0.34 0.03 -0.07 -0.04 0.93 0.50 1mzzA1 ILE 341 HD13 -0.11 0.03 -0.01 -0.04 0.88 0.75 1mzzA1 GLU 342 H -0.11 0.06 -0.29 -0.55 8.60 7.72 1mzzA1 GLU 342 HA -0.09 0.09 0.42 -0.75 4.29 3.96 1mzzA1 GLU 342 HB2 -0.08 0.12 0.09 -0.04 2.09 2.19 1mzzA1 GLU 342 HB3 -0.09 0.01 -0.01 -0.04 1.99 1.87 1mzzA1 GLU 342 HG2 -0.07 0.07 -0.02 -0.04 2.34 2.28 1mzzA1 GLU 342 HG3 -0.07 -0.14 0.01 -0.04 2.34 2.10 1mzzA1 ALA 343 H -0.12 0.50 -0.15 -0.55 8.40 8.08 1mzzA1 ALA 343 HA -0.15 0.06 0.38 -0.75 4.34 3.88 1mzzA1 ALA 343 HB3 -0.12 0.08 -0.01 -0.04 1.41 1.33 1mzzA1 VAL 344 H -0.08 0.49 -0.13 -0.55 8.24 7.97 1mzzA1 VAL 344 HA -0.01 0.16 0.69 -0.75 4.13 4.21 1mzzA1 VAL 344 HB 0.04 0.02 0.15 -0.04 2.12 2.29 1mzzA1 VAL 344 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.91 1mzzA1 VAL 344 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.76 1mzzA1 HIS 345 H 0.06 0.17 0.21 -0.55 8.41 8.31 1mzzA1 HIS 345 HA -0.05 0.07 0.56 -0.75 4.63 4.46 1mzzA1 HIS 345 HB2 -0.06 0.09 0.14 -0.04 3.26 3.39 1mzzA1 HIS 345 HB3 -0.06 0.03 -0.02 -0.04 3.20 3.11 1mzzA1 HIS 345 HD2 -0.04 -0.08 -0.09 -0.04 6.97 6.72 1mzzA1 HIS 345 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 1mzzA1 LYS 346 H -0.03 0.26 -0.04 -0.55 8.42 8.06 1mzzA1 LYS 346 HA -0.10 0.28 0.81 -0.75 4.32 4.55 1mzzA1 LYS 346 HB2 -0.10 0.08 0.15 -0.04 1.87 1.96 1mzzA1 LYS 346 HB3 -0.12 -0.13 -0.06 -0.04 1.79 1.44 1mzzA1 LYS 346 HG2 -0.04 -0.05 -0.13 -0.04 1.46 1.20 1mzzA1 LYS 346 HG3 -0.08 -0.10 -0.10 -0.04 1.46 1.14 1mzzA1 LYS 346 HD2 -0.14 0.09 -0.27 -0.04 1.69 1.34 1mzzA1 LYS 346 HD3 -0.11 0.13 -0.13 -0.04 1.68 1.52 1mzzA1 LYS 346 HE2 -0.02 -0.12 -0.10 -0.04 2.99 2.71 1mzzA1 LYS 346 HE3 -0.05 -0.08 -0.08 -0.04 2.99 2.74 1mzzA1 GLY 347 H -0.09 0.11 -0.35 -0.55 8.43 7.55 1mzzA1 GLY 347 HA2 -0.10 -0.05 0.25 -0.51 4.01 3.59 1mzzA1 GLY 347 HA3 -0.10 0.09 0.80 -0.51 4.01 4.29 1mzzA1 ALA 348 H -0.23 0.44 0.22 -0.55 8.40 8.28 1mzzA1 ALA 348 HA -1.06 0.05 0.41 -0.75 4.34 2.99 1mzzA1 ALA 348 HB3 -0.43 -0.05 -0.04 -0.04 1.41 0.85 1mzzA1 THR 349 H -0.28 0.53 0.13 -0.55 8.28 8.10 1mzzA1 THR 349 HA 0.15 0.18 0.80 -0.75 4.39 4.78 1mzzA1 THR 349 HB -0.07 -0.04 0.09 -0.04 4.32 4.26 1mzzA1 THR 349 HG23 0.08 -0.03 -0.13 -0.04 1.22 1.10 1mzzA1 ALA 350 H 0.36 0.65 0.33 -0.55 8.40 9.20 1mzzA1 ALA 350 HA 0.02 0.19 0.72 -0.75 4.34 4.51 1mzzA1 ALA 350 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 1mzzA1 HIS 351 H 0.03 0.76 0.42 -0.55 8.41 9.08 1mzzA1 HIS 351 HA 0.12 0.26 1.30 -0.75 4.63 5.56 1mzzA1 HIS 351 HB2 0.05 -0.05 0.07 -0.04 3.26 3.29 1mzzA1 HIS 351 HB3 0.08 0.04 0.00 -0.04 3.20 3.27 1mzzA1 HIS 351 HD2 0.09 0.14 -0.11 -0.04 6.97 7.04 1mzzA1 HIS 351 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 1mzzA1 VAL 352 H 0.25 0.55 0.26 -0.55 8.24 8.75 1mzzA1 VAL 352 HA 0.07 0.30 0.80 -0.75 4.13 4.54 1mzzA1 VAL 352 HB 0.20 -0.06 0.00 -0.04 2.12 2.21 1mzzA1 VAL 352 HG13 -0.08 0.01 -0.30 -0.04 0.97 0.56 1mzzA1 VAL 352 HG23 0.27 -0.00 -0.32 -0.04 0.95 0.85 1mzzA1 LEU 353 H 0.05 0.81 0.22 -0.55 8.37 8.90 1mzzA1 LEU 353 HA 0.10 0.12 0.78 -0.75 4.35 4.60 1mzzA1 LEU 353 HB2 0.05 0.02 0.19 -0.04 1.64 1.86 1mzzA1 LEU 353 HB3 0.06 -0.05 0.05 -0.04 1.64 1.66 1mzzA1 LEU 353 HG 0.08 0.07 -0.12 -0.04 1.64 1.63 1mzzA1 LEU 353 HD13 0.06 0.01 -0.04 -0.04 0.93 0.91 1mzzA1 LEU 353 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1mzzA1 VAL 354 H 0.13 0.66 0.15 -0.55 8.24 8.63 1mzzA1 VAL 354 HA -0.06 0.45 0.94 -0.75 4.13 4.70 1mzzA1 VAL 354 HB 0.23 0.09 0.13 -0.04 2.12 2.53 1mzzA1 VAL 354 HG13 -0.02 -0.03 -0.42 -0.04 0.97 0.46 1mzzA1 VAL 354 HG23 -0.64 -0.02 -0.33 -0.04 0.95 -0.09 1mzzA1 GLU 355 H 0.02 0.57 0.38 -0.55 8.60 9.03 1mzzA1 GLU 355 HA 0.08 0.15 0.86 -0.75 4.29 4.62 1mzzA1 GLU 355 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 1mzzA1 GLU 355 HB3 0.05 -0.01 -0.05 -0.04 1.99 1.94 1mzzA1 GLU 355 HG2 0.05 -0.00 0.05 -0.04 2.34 2.39 1mzzA1 GLU 355 HG3 0.04 0.01 -0.04 -0.04 2.34 2.32 1mzzA1 GLY 356 H 0.09 0.30 0.25 -0.55 8.43 8.52 1mzzA1 GLY 356 HA2 0.07 0.04 0.36 -0.51 4.01 3.97 1mzzA1 GLY 356 HA3 0.09 0.13 0.68 -0.51 4.01 4.41 1mzzA1 GLU 357 H 0.08 0.20 0.16 -0.55 8.60 8.49 1mzzA1 GLU 357 HA 0.13 0.11 0.51 -0.75 4.29 4.29 1mzzA1 GLU 357 HB2 0.06 -0.03 0.12 -0.04 2.09 2.20 1mzzA1 GLU 357 HB3 0.06 0.05 -0.04 -0.04 1.99 2.02 1mzzA1 GLU 357 HG2 0.06 0.00 0.00 -0.04 2.34 2.36 1mzzA1 GLU 357 HG3 0.11 0.04 0.05 -0.04 2.34 2.50 1mzzA1 TRP 358 H 0.32 0.11 0.22 -0.55 7.97 8.07 1mzzA1 TRP 358 HA 0.06 0.15 0.56 -0.75 4.62 4.63 1mzzA1 TRP 358 HB2 0.04 0.06 0.12 -0.04 3.23 3.41 1mzzA1 TRP 358 HB3 0.03 -0.04 0.16 -0.04 3.23 3.35 1mzzA1 TRP 358 HD1 0.03 -0.10 -0.25 -0.04 7.22 6.86 1mzzA1 TRP 358 HE1 0.03 0.31 0.02 -0.04 10.20 10.52 1mzzA1 TRP 358 HE3 0.05 0.07 0.02 -0.04 7.59 7.69 1mzzA1 TRP 358 HZ2 0.03 -0.02 -0.21 -0.04 7.44 7.19 1mzzA1 TRP 358 HZ3 0.01 0.11 -0.02 -0.04 7.13 7.20 1mzzA1 TRP 358 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.09 1mzzA1 ASP 359 H -1.09 0.23 0.23 -0.55 8.40 7.22 1mzzA1 ASP 359 HA -0.13 0.15 0.77 -0.75 4.63 4.67 1mzzA1 ASP 359 HB2 -0.18 0.16 0.07 -0.04 2.71 2.72 1mzzA1 ASP 359 HB3 -0.39 0.03 0.23 -0.04 2.70 2.53 1mzzA1 ASN 360 H 0.02 0.20 0.19 -0.55 8.53 8.39 1mzzA1 ASN 360 HA 0.23 0.43 0.21 -0.75 4.76 4.87 1mzzA1 ASN 360 HB2 0.13 -0.03 0.06 -0.04 2.88 3.01 1mzzA1 ASN 360 HB3 0.14 0.01 -0.08 -0.04 2.79 2.83 1mzzA1 ASN 360 HD21 0.27 0.00 -0.01 -0.04 7.03 7.25 1mzzA1 ASN 360 HD22 0.19 -0.01 0.01 -0.04 7.74 7.89 1mzzA1 ASP 361 H -0.03 -0.01 -0.16 -0.55 8.40 7.66 1mzzA1 ASP 361 HA 0.01 0.11 0.46 -0.75 4.63 4.46 1mzzA1 ASP 361 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.69 1mzzA1 ASP 361 HB3 -0.04 -0.02 -0.06 -0.04 2.70 2.54 1mzzA1 LEU 362 H -0.15 0.10 -0.28 -0.55 8.37 7.49 1mzzA1 LEU 362 HA -0.05 0.06 0.61 -0.75 4.35 4.21 1mzzA1 LEU 362 HB2 -0.31 0.08 0.10 -0.04 1.64 1.47 1mzzA1 LEU 362 HB3 -0.10 -0.01 0.02 -0.04 1.64 1.51 1mzzA1 LEU 362 HG -0.12 -0.09 0.01 -0.04 1.64 1.40 1mzzA1 LEU 362 HD13 -0.11 0.01 -0.01 -0.04 0.93 0.79 1mzzA1 LEU 362 HD23 -0.04 0.01 0.03 -0.04 0.89 0.85 1mzzA1 MET 363 H -0.08 0.37 -0.07 -0.55 8.47 8.15 1mzzA1 MET 363 HA 0.12 0.14 0.77 -0.75 4.52 4.79 1mzzA1 MET 363 HB2 0.12 0.08 -0.29 -0.04 2.15 2.02 1mzzA1 MET 363 HB3 0.29 -0.05 -0.14 -0.04 2.03 2.08 1mzzA1 MET 363 HG2 0.42 -0.06 -0.42 -0.04 2.63 2.54 1mzzA1 MET 363 HG3 0.20 0.00 -0.04 -0.04 2.56 2.68 1mzzA1 MET 363 HE3 0.13 0.01 -0.04 -0.04 2.10 2.16 1mzzA1 GLU 364 H 0.17 0.21 0.09 -0.55 8.60 8.53 1mzzA1 GLU 364 HA 0.35 0.14 0.85 -0.75 4.29 4.88 1mzzA1 GLU 364 HB2 0.19 0.16 -0.19 -0.04 2.09 2.21 1mzzA1 GLU 364 HB3 0.12 -0.03 -0.04 -0.04 1.99 2.00 1mzzA1 GLU 364 HG2 0.08 -0.04 -0.63 -0.04 2.34 1.71 1mzzA1 GLU 364 HG3 0.13 -0.04 -0.04 -0.04 2.34 2.35 1mzzA1 GLN 365 H 0.04 0.16 0.02 -0.55 8.47 8.15 1mzzA1 GLN 365 HA 0.03 0.10 0.57 -0.75 4.36 4.30 1mzzA1 GLN 365 HB2 -0.05 0.02 0.07 -0.04 2.15 2.15 1mzzA1 GLN 365 HB3 -0.04 -0.00 0.13 -0.04 2.02 2.07 1mzzA1 GLN 365 HG2 -0.01 -0.03 -0.55 -0.04 2.40 1.77 1mzzA1 GLN 365 HG3 -0.01 0.05 -0.07 -0.04 2.39 2.32 1mzzA1 GLN 365 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.90 1mzzA1 GLN 365 HE22 -0.03 0.03 0.01 -0.04 7.69 7.65 1mzzA1 VAL 366 H 0.04 0.25 0.03 -0.55 8.24 8.01 1mzzA1 VAL 366 HA 0.03 0.03 0.30 -0.75 4.13 3.74 1mzzA1 VAL 366 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 1mzzA1 VAL 366 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 1mzzA1 VAL 366 HG23 0.04 0.06 -0.00 -0.04 0.95 1.01 1mzzA1 VAL 367 H 0.01 0.15 -0.07 -0.55 8.24 7.79 1mzzA1 VAL 367 HA 0.00 0.10 0.56 -0.75 4.13 4.04 1mzzA1 VAL 367 HB 0.01 -0.07 0.12 -0.04 2.12 2.13 1mzzA1 VAL 367 HG13 0.00 0.09 -0.10 -0.04 0.97 0.92 1mzzA1 VAL 367 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.75 1mzzA1 ALA 368 H -0.01 0.10 -0.02 -0.55 8.40 7.92 1mzzA1 ALA 368 HA -0.02 0.05 0.37 -0.75 4.34 3.99 1mzzA1 ALA 368 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1mzzA1 PRO 369 HA -0.01 0.05 0.46 -0.51 4.44 4.44 1mzzA1 PRO 369 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 1mzzA1 PRO 369 HB3 -0.01 0.03 0.05 -0.04 2.02 2.04 1mzzA1 PRO 369 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 1mzzA1 PRO 369 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1mzzA1 PRO 369 HD2 -0.02 0.06 0.22 -0.04 3.68 3.89 1mzzA1 PRO 369 HD3 -0.02 0.15 0.16 -0.04 3.65 3.91 1mzzA1 VAL 370 H -0.00 0.26 0.20 -0.55 8.24 8.15 1mzzA1 VAL 370 HA -0.01 0.07 0.61 -0.75 4.13 4.05 1mzzA1 VAL 370 HB -0.00 0.12 -0.23 -0.04 2.12 1.97 1mzzA1 VAL 370 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.86 1mzzA1 VAL 370 HG23 -0.00 0.03 0.09 -0.04 0.95 1.03 1mzzA1 GLY 371 H -0.00 0.11 0.12 -0.55 8.43 8.12 1mzzA1 GLY 371 HA2 -0.00 0.01 0.38 -0.51 4.01 3.88 1mzzA1 GLY 371 HA3 -0.00 0.00 0.34 -0.51 4.01 3.84 1mzzA1 LEU 372 H -0.00 0.10 0.10 -0.55 8.37 8.03 1mzzA1 LEU 372 HA -0.00 0.19 0.48 -0.75 4.35 4.26 1mzzA1 LEU 372 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 1mzzA1 LEU 372 HB3 -0.00 0.03 0.08 -0.04 1.64 1.71 1mzzA1 LEU 372 HG -0.00 -0.04 0.12 -0.04 1.64 1.68 1mzzA1 LEU 372 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 1mzzA1 LEU 372 HD23 -0.00 0.03 0.01 -0.04 0.89 0.89