============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 2 1.000 -2.697 96.146 76.884 -99.200 -91.000 TYR 9 0.840 1.963 88.344 76.353 -99.200 -91.000 TRP 33 1.040 27.822 95.133 70.528 -99.200 -91.000 TRP6 33 1.020 26.076 96.519 71.367 -99.200 -91.000 TRP 34 1.040 24.249 93.383 73.688 -99.200 -91.000 TRP6 34 1.020 22.681 91.662 74.089 -99.200 -91.000 PHE 42 1.000 19.012 87.925 75.294 -99.200 -91.000 TYR 48 0.840 17.288 85.427 80.444 -99.200 -91.000 PHE 49 1.000 8.654 85.605 82.009 -99.200 -91.000 TYR 55 0.840 15.738 74.832 77.405 -99.200 -91.000 HIS 60 0.900 29.066 80.651 77.709 -99.200 -91.000 PHE 66 1.000 34.416 74.327 73.106 -99.200 -91.000 PHE 71 1.000 19.415 83.777 70.503 -99.200 -91.000 TYR 75 0.840 31.148 84.302 69.015 -99.200 -91.000 PHE 82 1.000 18.449 87.879 61.305 -99.200 -91.000 TYR 83 0.840 14.884 88.014 68.882 -99.200 -91.000 PHE 92 1.000 16.582 81.798 56.691 -99.200 -91.000 PHE 95 1.000 22.936 84.800 61.676 -99.200 -91.000 TYR 97 0.840 17.899 75.854 63.736 -99.200 -91.000 PHE 101 1.000 10.591 91.978 59.172 -99.200 -91.000 PHE 106 1.000 14.988 77.721 54.627 -99.200 -91.000 TYR 110 0.840 11.007 83.297 59.811 -99.200 -91.000 TYR 116 0.840 2.350 91.245 67.112 -99.200 -91.000 TYR 117 0.840 3.984 86.511 72.189 -99.200 -91.000 HIS 121 0.900 8.337 89.694 79.048 -99.200 -91.000 HIS 122 0.900 9.789 94.252 77.660 -99.200 -91.000 TYR 134 0.840 -4.853 98.596 80.583 -99.200 -91.000 TYR 142 0.840 4.030 87.714 81.680 -99.200 -91.000 HIS 149 0.900 2.751 97.732 95.960 -99.200 -91.000 PHE 151 1.000 0.132 101.459 84.744 -99.200 -91.000 HIS 155 0.900 2.185 104.606 83.511 -99.200 -91.000 PHE 173 1.000 -6.503 114.625 65.271 -99.200 -91.000 PHE 176 1.000 5.636 111.961 64.896 -99.200 -91.000 PHE 189 1.000 -0.734 110.191 58.123 -99.200 -91.000 TYR 190 0.840 3.740 116.220 63.417 -99.200 -91.000 TYR 211 0.840 7.837 118.434 78.224 -99.200 -91.000 PHE 219 1.000 2.487 113.310 74.466 -99.200 -91.000 TYR 223 0.840 -2.323 114.586 73.148 -99.200 -91.000 PHE 225 1.000 -8.520 109.660 66.222 -99.200 -91.000 PHE 229 1.000 2.067 106.674 59.467 -99.200 -91.000 TYR 235 0.840 3.708 93.240 52.046 -99.200 -91.000 TYR 237 0.840 9.943 96.674 61.066 -99.200 -91.000 TYR 246 0.840 -4.400 97.852 69.437 -99.200 -91.000 PHE 247 1.000 -0.066 99.571 79.002 -99.200 -91.000 HIS 249 0.900 -9.206 103.416 76.955 -99.200 -91.000 TYR 254 0.840 0.677 99.628 61.775 -99.200 -91.000 TRP 255 1.040 2.600 103.426 55.791 -99.200 -91.000 TRP6 255 1.020 4.973 103.437 55.858 -99.200 -91.000 PHE 264 1.000 -1.813 93.744 66.683 -99.200 -91.000 PHE 269 1.000 -5.137 98.496 62.678 -99.200 -91.000 HIS 273 0.900 0.442 99.914 55.118 -99.200 -91.000 PHE 275 1.000 -8.410 104.868 54.594 -99.200 -91.000 PHE 278 1.000 0.745 109.457 53.929 -99.200 -91.000 TYR 284 0.840 -11.879 105.504 59.005 -99.200 -91.000 TYR 287 0.840 -17.468 109.069 59.729 -99.200 -91.000 HIS 289 0.900 -10.894 114.900 66.598 -99.200 -91.000 HIS 291 0.900 -19.154 111.826 61.584 -99.200 -91.000 TYR 295 0.840 -12.296 108.282 69.752 -99.200 -91.000 TYR 300 0.840 -15.391 102.054 74.388 -99.200 -91.000 TYR 312 0.840 -7.117 84.867 64.761 -99.200 -91.000 PHE 313 1.000 -1.526 87.214 70.979 -99.200 -91.000 TYR 314 0.840 -0.989 85.645 60.341 -99.200 -91.000 PHE 319 1.000 5.342 83.023 77.409 -99.200 -91.000 PHE 325 1.000 12.368 78.356 65.684 -99.200 -91.000 PHE 326 1.000 14.827 79.543 70.809 -99.200 -91.000 TYR 336 0.840 19.189 72.806 58.977 -99.200 -91.000 HIS 337 0.900 27.099 76.887 60.756 -99.200 -91.000 PHE 341 1.000 35.432 71.990 55.511 -99.200 -91.000 PHE 343 1.000 38.220 74.379 50.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzyA1 MET 1 HA 0.18 -0.14 0.31 -0.75 4.52 4.12 2nzyA1 MET 1 HB2 0.15 0.18 0.19 -0.04 2.15 2.63 2nzyA1 MET 1 HB3 0.03 0.01 0.10 -0.04 2.03 2.13 2nzyA1 MET 1 HG2 0.02 -0.01 0.03 -0.04 2.63 2.63 2nzyA1 MET 1 HG3 0.07 -0.24 -0.04 -0.04 2.56 2.30 2nzyA1 MET 1 HE3 0.03 -0.03 0.06 -0.04 2.10 2.12 2nzyA1 PHE 2 H 0.32 0.19 0.18 -0.55 8.34 8.48 2nzyA1 PHE 2 HA -0.09 0.04 0.50 -0.75 4.62 4.32 2nzyA1 PHE 2 HB2 -0.02 0.46 0.04 -0.04 3.15 3.59 2nzyA1 PHE 2 HB3 -0.54 0.00 0.11 -0.04 3.06 2.59 2nzyA1 PHE 2 HD2 -0.63 0.04 -0.22 -0.04 7.28 6.43 2nzyA1 PHE 2 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.19 2nzyA1 PHE 2 HZ -0.09 -0.05 -0.08 -0.04 7.32 7.06 2nzyA1 GLN 3 H 0.12 0.18 -0.02 -0.55 8.47 8.20 2nzyA1 GLN 3 HA -0.09 -0.00 0.33 -0.75 4.36 3.84 2nzyA1 GLN 3 HB2 0.16 0.07 0.15 -0.04 2.15 2.49 2nzyA1 GLN 3 HB3 0.03 0.09 0.06 -0.04 2.02 2.16 2nzyA1 GLN 3 HG2 0.04 0.05 0.01 -0.04 2.40 2.46 2nzyA1 GLN 3 HG3 -0.01 -0.05 -0.22 -0.04 2.39 2.08 2nzyA1 GLN 3 HE21 0.05 0.34 0.14 -0.04 6.97 7.46 2nzyA1 GLN 3 HE22 0.00 -0.07 0.03 -0.04 7.69 7.61 2nzyA1 PRO 4 HA -0.10 0.04 0.57 -0.51 4.44 4.43 2nzyA1 PRO 4 HB2 -0.13 -0.03 0.04 -0.04 2.28 2.12 2nzyA1 PRO 4 HB3 -0.08 0.03 0.11 -0.04 2.02 2.04 2nzyA1 PRO 4 HG2 -0.12 0.25 0.11 -0.04 2.03 2.23 2nzyA1 PRO 4 HG3 -0.05 0.13 0.04 -0.04 2.03 2.11 2nzyA1 PRO 4 HD2 -0.05 0.06 -0.40 -0.04 3.68 3.25 2nzyA1 PRO 4 HD3 -0.03 0.11 0.02 -0.04 3.65 3.71 2nzyA1 LEU 5 H -0.33 0.40 -0.15 -0.55 8.37 7.75 2nzyA1 LEU 5 HA -0.27 -0.03 0.43 -0.75 4.35 3.73 2nzyA1 LEU 5 HB2 -0.38 0.03 0.15 -0.04 1.64 1.41 2nzyA1 LEU 5 HB3 -0.71 0.25 0.21 -0.04 1.64 1.35 2nzyA1 LEU 5 HG -0.28 -0.03 -0.20 -0.04 1.64 1.08 2nzyA1 LEU 5 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.91 2nzyA1 LEU 5 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.74 2nzyA1 LEU 6 H -0.67 0.69 -0.07 -0.55 8.37 7.77 2nzyA1 LEU 6 HA -0.18 -0.04 0.41 -0.75 4.35 3.79 2nzyA1 LEU 6 HB2 -0.54 -0.02 -0.00 -0.04 1.64 1.03 2nzyA1 LEU 6 HB3 -0.26 0.17 0.10 -0.04 1.64 1.61 2nzyA1 LEU 6 HG -0.01 0.00 -0.23 -0.04 1.64 1.36 2nzyA1 LEU 6 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.88 2nzyA1 LEU 6 HD23 0.14 0.01 -0.22 -0.04 0.89 0.77 2nzyA1 ASP 7 H -0.15 0.51 -0.22 -0.55 8.40 7.99 2nzyA1 ASP 7 HA -0.03 -0.01 0.39 -0.75 4.63 4.22 2nzyA1 ASP 7 HB2 -0.08 0.15 0.23 -0.04 2.71 2.97 2nzyA1 ASP 7 HB3 -0.04 -0.07 0.03 -0.04 2.70 2.57 2nzyA1 ALA 8 H -0.09 0.57 -0.10 -0.55 8.40 8.23 2nzyA1 ALA 8 HA -0.01 0.04 0.51 -0.75 4.34 4.12 2nzyA1 ALA 8 HB3 -0.24 0.01 0.06 -0.04 1.41 1.20 2nzyA1 TYR 9 H 0.19 0.68 -0.11 -0.55 8.29 8.50 2nzyA1 TYR 9 HA 0.43 -0.03 0.26 -0.75 4.56 4.47 2nzyA1 TYR 9 HB2 0.26 -0.02 0.07 -0.04 3.06 3.32 2nzyA1 TYR 9 HB3 -0.02 0.10 0.14 -0.04 2.98 3.16 2nzyA1 TYR 9 HD2 -0.30 0.02 -0.10 -0.04 7.15 6.73 2nzyA1 TYR 9 HE2 -1.09 -0.00 -0.10 -0.04 6.85 5.63 2nzyA1 VAL 10 H 0.02 0.69 -0.16 -0.55 8.24 8.25 2nzyA1 VAL 10 HA -0.20 -0.02 0.40 -0.75 4.13 3.56 2nzyA1 VAL 10 HB -0.01 0.15 0.16 -0.04 2.12 2.38 2nzyA1 VAL 10 HG13 0.01 -0.05 -0.09 -0.04 0.97 0.80 2nzyA1 VAL 10 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 2nzyA1 GLU 11 H -0.02 0.48 -0.21 -0.55 8.60 8.31 2nzyA1 GLU 11 HA -0.04 0.01 0.49 -0.75 4.29 4.00 2nzyA1 GLU 11 HB2 0.03 0.11 0.22 -0.04 2.09 2.41 2nzyA1 GLU 11 HB3 0.01 -0.06 0.04 -0.04 1.99 1.95 2nzyA1 GLU 11 HG2 -0.01 0.21 0.13 -0.04 2.34 2.62 2nzyA1 GLU 11 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.31 2nzyA1 SER 12 H 0.04 0.70 -0.05 -0.55 8.46 8.60 2nzyA1 SER 12 HA 0.05 0.03 0.51 -0.75 4.49 4.32 2nzyA1 SER 12 HB2 0.15 0.02 0.26 -0.04 3.95 4.34 2nzyA1 SER 12 HB3 0.39 0.06 0.14 -0.04 3.93 4.48 2nzyA1 ALA 13 H -0.35 0.35 -0.68 -0.55 8.40 7.17 2nzyA1 ALA 13 HA -1.46 -0.05 0.64 -0.75 4.34 2.71 2nzyA1 ALA 13 HB3 -0.85 0.01 0.11 -0.04 1.41 0.64 2nzyA1 SER 14 H -0.15 0.49 -0.28 -0.55 8.46 7.97 2nzyA1 SER 14 HA -0.09 0.07 0.77 -0.75 4.49 4.48 2nzyA1 SER 14 HB2 -0.04 -0.04 0.09 -0.04 3.95 3.93 2nzyA1 SER 14 HB3 -0.06 0.06 0.19 -0.04 3.93 4.08 2nzyA1 ILE 15 H -0.02 0.33 0.28 -0.55 8.25 8.29 2nzyA1 ILE 15 HA 0.01 0.07 0.66 -0.75 4.18 4.16 2nzyA1 ILE 15 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 2nzyA1 ILE 15 HG12 0.00 -0.11 -0.02 -0.04 1.49 1.32 2nzyA1 ILE 15 HG13 -0.01 0.55 -0.31 -0.04 1.21 1.40 2nzyA1 ILE 15 HG23 0.11 0.00 -0.37 -0.04 0.93 0.63 2nzyA1 ILE 15 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 2nzyA1 GLU 16 H -0.01 0.07 0.12 -0.55 8.60 8.24 2nzyA1 GLU 16 HA -0.02 0.05 0.50 -0.75 4.29 4.07 2nzyA1 GLU 16 HB2 -0.03 0.14 -0.05 -0.04 2.09 2.11 2nzyA1 GLU 16 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 2nzyA1 GLU 16 HG2 -0.02 -0.06 0.14 -0.04 2.34 2.37 2nzyA1 GLU 16 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2nzyA1 LYS 17 H -0.02 0.07 0.16 -0.55 8.42 8.07 2nzyA1 LYS 17 HA -0.04 0.13 0.59 -0.75 4.32 4.25 2nzyA1 LYS 17 HB2 -0.03 0.00 0.01 -0.04 1.87 1.82 2nzyA1 LYS 17 HB3 -0.03 0.03 0.06 -0.04 1.79 1.82 2nzyA1 LYS 17 HG2 -0.02 0.06 0.02 -0.04 1.46 1.47 2nzyA1 LYS 17 HG3 -0.02 -0.09 0.13 -0.04 1.46 1.44 2nzyA1 LYS 17 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 2nzyA1 LYS 17 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 2nzyA1 LYS 17 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 2nzyA1 LYS 17 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2nzyA1 MET 18 H -0.06 0.16 0.12 -0.55 8.47 8.14 2nzyA1 MET 18 HA -0.07 0.01 0.33 -0.75 4.52 4.03 2nzyA1 MET 18 HB2 -0.06 -0.02 0.12 -0.04 2.15 2.14 2nzyA1 MET 18 HB3 -0.06 -0.07 -0.18 -0.04 2.03 1.68 2nzyA1 MET 18 HG2 -0.11 0.49 0.17 -0.04 2.63 3.13 2nzyA1 MET 18 HG3 -0.09 -0.03 -0.07 -0.04 2.56 2.34 2nzyA1 MET 18 HE3 -0.12 -0.03 0.08 -0.04 2.10 1.99 2nzyA1 ALA 19 H -0.05 0.08 0.18 -0.55 8.40 8.06 2nzyA1 ALA 19 HA -0.03 0.07 0.41 -0.75 4.34 4.04 2nzyA1 ALA 19 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.43 2nzyA1 SER 20 H -0.04 0.15 -0.12 -0.55 8.46 7.90 2nzyA1 SER 20 HA -0.02 0.16 0.81 -0.75 4.49 4.67 2nzyA1 SER 20 HB2 -0.02 0.03 -0.08 -0.04 3.95 3.84 2nzyA1 SER 20 HB3 -0.03 0.00 0.05 -0.04 3.93 3.91 2nzyA1 LYS 21 H -0.02 0.16 0.03 -0.55 8.42 8.04 2nzyA1 LYS 21 HA -0.03 0.12 0.27 -0.75 4.32 3.92 2nzyA1 LYS 21 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 2nzyA1 LYS 21 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.83 2nzyA1 LYS 21 HG2 -0.01 -0.00 0.18 -0.04 1.46 1.59 2nzyA1 LYS 21 HG3 -0.02 0.05 0.07 -0.04 1.46 1.52 2nzyA1 LYS 21 HD2 -0.01 0.01 0.03 -0.04 1.69 1.69 2nzyA1 LYS 21 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 2nzyA1 LYS 21 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2nzyA1 LYS 21 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 2nzyA1 SER 22 H -0.03 0.95 -0.33 -0.55 8.46 8.50 2nzyA1 SER 22 HA -0.02 0.16 0.72 -0.75 4.49 4.60 2nzyA1 SER 22 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.96 2nzyA1 SER 22 HB3 -0.01 -0.04 -0.16 -0.04 3.93 3.67 2nzyA1 PRO 23 HA -0.09 0.13 0.35 -0.51 4.44 4.33 2nzyA1 PRO 23 HB2 -0.03 -0.06 -0.33 -0.04 2.28 1.81 2nzyA1 PRO 23 HB3 -0.10 0.06 -0.53 -0.04 2.02 1.41 2nzyA1 PRO 23 HG2 -0.05 0.07 -0.13 -0.04 2.03 1.87 2nzyA1 PRO 23 HG3 -0.08 0.04 -0.11 -0.04 2.03 1.84 2nzyA1 PRO 23 HD2 -0.03 0.09 -0.12 -0.04 3.68 3.58 2nzyA1 PRO 23 HD3 -0.04 -0.07 -0.42 -0.04 3.65 3.08 2nzyA1 PRO 24 HA 0.02 0.05 0.43 -0.51 4.44 4.43 2nzyA1 PRO 24 HB2 0.08 0.06 0.06 -0.04 2.28 2.44 2nzyA1 PRO 24 HB3 0.01 -0.03 0.17 -0.04 2.02 2.13 2nzyA1 PRO 24 HG2 0.01 0.05 0.14 -0.04 2.03 2.19 2nzyA1 PRO 24 HG3 -0.05 -0.03 0.13 -0.04 2.03 2.03 2nzyA1 PRO 24 HD2 -0.16 0.25 0.26 -0.04 3.68 3.99 2nzyA1 PRO 24 HD3 -0.07 0.10 0.26 -0.04 3.65 3.89 2nzyA1 PRO 25 HA 0.04 0.27 0.62 -0.51 4.44 4.86 2nzyA1 PRO 25 HB2 0.02 -0.04 0.00 -0.04 2.28 2.23 2nzyA1 PRO 25 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 2nzyA1 PRO 25 HG2 0.03 0.01 0.13 -0.04 2.03 2.15 2nzyA1 PRO 25 HG3 0.02 0.00 0.09 -0.04 2.03 2.10 2nzyA1 PRO 25 HD2 0.04 0.07 0.24 -0.04 3.68 3.99 2nzyA1 PRO 25 HD3 0.02 0.14 0.21 -0.04 3.65 3.99 2nzyA1 LEU 26 H -0.01 0.64 0.27 -0.55 8.37 8.73 2nzyA1 LEU 26 HA -0.08 0.13 0.74 -0.75 4.35 4.39 2nzyA1 LEU 26 HB2 -0.31 0.13 -0.15 -0.04 1.64 1.27 2nzyA1 LEU 26 HB3 -0.15 -0.05 -0.06 -0.04 1.64 1.34 2nzyA1 LEU 26 HG -0.16 -0.08 -0.35 -0.04 1.64 1.01 2nzyA1 LEU 26 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.63 2nzyA1 LEU 26 HD23 -0.59 -0.00 -0.15 -0.04 0.89 0.10 2nzyA1 LYS 27 H -0.05 0.16 0.13 -0.55 8.42 8.10 2nzyA1 LYS 27 HA -0.18 0.29 1.05 -0.75 4.32 4.74 2nzyA1 LYS 27 HB2 -0.04 -0.12 0.23 -0.04 1.87 1.90 2nzyA1 LYS 27 HB3 -0.34 0.05 0.04 -0.04 1.79 1.51 2nzyA1 LYS 27 HG2 0.10 0.06 -0.02 -0.04 1.46 1.55 2nzyA1 LYS 27 HG3 -0.19 0.03 -0.03 -0.04 1.46 1.23 2nzyA1 LYS 27 HD2 -0.03 -0.09 -0.51 -0.04 1.69 1.03 2nzyA1 LYS 27 HD3 0.01 0.02 -0.12 -0.04 1.68 1.55 2nzyA1 LYS 27 HE2 0.06 0.01 -0.08 -0.04 2.99 2.94 2nzyA1 LYS 27 HE3 0.04 0.02 -0.09 -0.04 2.99 2.91 2nzyA1 ILE 28 H -0.13 0.74 0.38 -0.55 8.25 8.69 2nzyA1 ILE 28 HA 0.06 0.23 1.17 -0.75 4.18 4.90 2nzyA1 ILE 28 HB 0.06 -0.03 0.06 -0.04 1.89 1.94 2nzyA1 ILE 28 HG12 0.06 0.04 -0.28 -0.04 1.49 1.26 2nzyA1 ILE 28 HG13 -0.04 0.04 -0.31 -0.04 1.21 0.86 2nzyA1 ILE 28 HG23 0.17 -0.01 -0.26 -0.04 0.93 0.79 2nzyA1 ILE 28 HD13 -0.05 -0.00 -0.15 -0.04 0.88 0.63 2nzyA1 ALA 29 H 0.10 0.79 0.41 -0.55 8.40 9.15 2nzyA1 ALA 29 HA 0.07 0.19 0.97 -0.75 4.34 4.82 2nzyA1 ALA 29 HB3 0.15 -0.00 0.06 -0.04 1.41 1.58 2nzyA1 VAL 30 H -0.14 0.64 0.33 -0.55 8.24 8.51 2nzyA1 VAL 30 HA -0.42 0.11 0.77 -0.75 4.13 3.83 2nzyA1 VAL 30 HB -1.38 -0.15 0.06 -0.04 2.12 0.61 2nzyA1 VAL 30 HG13 -0.42 0.02 -0.29 -0.04 0.97 0.24 2nzyA1 VAL 30 HG23 -0.24 0.05 -0.18 -0.04 0.95 0.54 2nzyA1 ALA 31 H -1.38 0.07 0.07 -0.55 8.40 6.61 2nzyA1 ALA 31 HA -0.55 0.03 0.34 -0.75 4.34 3.40 2nzyA1 ALA 31 HB3 -1.95 -0.01 0.09 -0.04 1.41 -0.50 2nzyA1 ASN 32 H -0.18 0.12 0.19 -0.55 8.53 8.11 2nzyA1 ASN 32 HA -0.10 0.22 0.49 -0.75 4.76 4.62 2nzyA1 ASN 32 HB2 0.08 -0.09 0.13 -0.04 2.88 2.96 2nzyA1 ASN 32 HB3 0.06 0.05 0.10 -0.04 2.79 2.96 2nzyA1 ASN 32 HD21 0.32 0.01 -0.05 -0.04 7.03 7.28 2nzyA1 ASN 32 HD22 0.15 -0.04 0.03 -0.04 7.74 7.83 2nzyA1 TRP 33 H -0.02 -0.03 -0.16 -0.55 7.97 7.22 2nzyA1 TRP 33 HA 0.06 0.16 0.47 -0.75 4.62 4.55 2nzyA1 TRP 33 HB2 0.07 0.01 0.05 -0.04 3.23 3.32 2nzyA1 TRP 33 HB3 0.03 0.01 0.06 -0.04 3.23 3.30 2nzyA1 TRP 33 HD1 -0.04 -0.00 0.04 -0.04 7.22 7.18 2nzyA1 TRP 33 HE1 -0.03 0.04 0.01 -0.04 10.20 10.19 2nzyA1 TRP 33 HE3 0.18 0.02 -0.30 -0.04 7.59 7.43 2nzyA1 TRP 33 HZ2 0.28 0.01 -0.00 -0.04 7.44 7.68 2nzyA1 TRP 33 HZ3 0.12 -0.05 -0.04 -0.04 7.13 7.12 2nzyA1 TRP 33 HH2 0.19 -0.01 -0.01 -0.04 7.19 7.31 2nzyA1 TRP 34 H -0.69 0.13 -0.44 -0.55 7.97 6.42 2nzyA1 TRP 34 HA -0.67 -0.13 0.32 -0.75 4.62 3.39 2nzyA1 TRP 34 HB2 -0.45 0.38 0.04 -0.04 3.23 3.16 2nzyA1 TRP 34 HB3 -0.32 0.03 -0.15 -0.04 3.23 2.74 2nzyA1 TRP 34 HD1 -3.04 -0.03 -0.05 -0.04 7.22 4.06 2nzyA1 TRP 34 HE1 -0.55 0.00 -0.00 -0.04 10.20 9.61 2nzyA1 TRP 34 HE3 -0.28 0.06 -0.18 -0.04 7.59 7.15 2nzyA1 TRP 34 HZ2 -0.22 -0.01 -0.01 -0.04 7.44 7.16 2nzyA1 TRP 34 HZ3 -0.70 0.05 -0.07 -0.04 7.13 6.38 2nzyA1 TRP 34 HH2 -0.80 0.01 -0.03 -0.04 7.19 6.33 2nzyA1 GLY 35 H 0.04 -0.07 0.20 -0.55 8.43 8.06 2nzyA1 GLY 35 HA2 0.08 0.32 0.76 -0.51 4.01 4.66 2nzyA1 GLY 35 HA3 0.07 -0.02 0.41 -0.51 4.01 3.96 2nzyA1 ASP 36 H 0.02 0.22 0.15 -0.55 8.40 8.24 2nzyA1 ASP 36 HA -0.00 0.13 0.39 -0.75 4.63 4.39 2nzyA1 ASP 36 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 2nzyA1 ASP 36 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 2nzyA1 GLU 37 H -0.03 0.06 -0.22 -0.55 8.60 7.86 2nzyA1 GLU 37 HA -0.07 0.15 0.39 -0.75 4.29 4.00 2nzyA1 GLU 37 HB2 -0.05 -0.09 0.11 -0.04 2.09 2.03 2nzyA1 GLU 37 HB3 -0.08 0.05 -0.05 -0.04 1.99 1.87 2nzyA1 GLU 37 HG2 -0.04 0.06 0.02 -0.04 2.34 2.35 2nzyA1 GLU 37 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.30 2nzyA1 GLU 38 H -0.21 0.04 -0.10 -0.55 8.60 7.79 2nzyA1 GLU 38 HA -0.51 0.04 0.35 -0.75 4.29 3.42 2nzyA1 GLU 38 HB2 -0.78 0.07 0.08 -0.04 2.09 1.42 2nzyA1 GLU 38 HB3 -2.18 0.03 0.02 -0.04 1.99 -0.18 2nzyA1 GLU 38 HG2 -0.60 0.04 0.03 -0.04 2.34 1.77 2nzyA1 GLU 38 HG3 -0.36 0.03 0.03 -0.04 2.34 2.00 2nzyA1 ILE 39 H -0.18 0.43 -0.35 -0.55 8.25 7.60 2nzyA1 ILE 39 HA -0.04 0.03 0.36 -0.75 4.18 3.77 2nzyA1 ILE 39 HB -0.01 0.03 0.03 -0.04 1.89 1.91 2nzyA1 ILE 39 HG12 0.12 0.08 -0.20 -0.04 1.49 1.45 2nzyA1 ILE 39 HG13 0.09 0.01 -0.16 -0.04 1.21 1.10 2nzyA1 ILE 39 HG23 0.05 0.00 -0.18 -0.04 0.93 0.77 2nzyA1 ILE 39 HD13 0.30 0.00 -0.13 -0.04 0.88 1.00 2nzyA1 LYS 40 H -0.12 0.51 -0.20 -0.55 8.42 8.05 2nzyA1 LYS 40 HA -0.09 0.05 0.41 -0.75 4.32 3.93 2nzyA1 LYS 40 HB2 -0.07 0.15 0.20 -0.04 1.87 2.11 2nzyA1 LYS 40 HB3 -0.09 0.01 0.12 -0.04 1.79 1.80 2nzyA1 LYS 40 HG2 -0.05 0.01 -0.05 -0.04 1.46 1.32 2nzyA1 LYS 40 HG3 -0.04 -0.00 0.02 -0.04 1.46 1.39 2nzyA1 LYS 40 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2nzyA1 LYS 40 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 2nzyA1 LYS 40 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2nzyA1 LYS 40 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 2nzyA1 GLU 41 H -0.18 0.51 -0.06 -0.55 8.60 8.33 2nzyA1 GLU 41 HA -0.08 0.06 0.36 -0.75 4.29 3.88 2nzyA1 GLU 41 HB2 -0.15 -0.02 0.04 -0.04 2.09 1.93 2nzyA1 GLU 41 HB3 -0.28 0.02 0.13 -0.04 1.99 1.82 2nzyA1 GLU 41 HG2 -0.11 0.01 -0.30 -0.04 2.34 1.89 2nzyA1 GLU 41 HG3 -0.09 -0.00 -0.05 -0.04 2.34 2.16 2nzyA1 PHE 42 H -0.20 0.62 -0.19 -0.55 8.34 8.02 2nzyA1 PHE 42 HA -0.10 -0.06 0.38 -0.75 4.62 4.07 2nzyA1 PHE 42 HB2 -0.41 -0.02 0.09 -0.04 3.15 2.76 2nzyA1 PHE 42 HB3 -0.08 0.13 0.09 -0.04 3.06 3.16 2nzyA1 PHE 42 HD2 0.13 0.02 -0.07 -0.04 7.28 7.32 2nzyA1 PHE 42 HE2 0.09 0.01 -0.09 -0.04 7.38 7.35 2nzyA1 PHE 42 HZ -0.48 0.03 -0.11 -0.04 7.32 6.72 2nzyA1 LYS 43 H -0.19 0.59 -0.19 -0.55 8.42 8.08 2nzyA1 LYS 43 HA -1.62 -0.02 0.33 -0.75 4.32 2.26 2nzyA1 LYS 43 HB2 -0.26 0.06 0.09 -0.04 1.87 1.72 2nzyA1 LYS 43 HB3 -0.53 -0.02 0.10 -0.04 1.79 1.30 2nzyA1 LYS 43 HG2 -0.53 -0.08 -0.01 -0.04 1.46 0.81 2nzyA1 LYS 43 HG3 -0.16 0.28 0.05 -0.04 1.46 1.59 2nzyA1 LYS 43 HD2 -0.10 -0.02 -0.03 -0.04 1.69 1.51 2nzyA1 LYS 43 HD3 -0.11 0.02 -0.00 -0.04 1.68 1.54 2nzyA1 LYS 43 HE2 0.06 -0.03 -0.04 -0.04 2.99 2.93 2nzyA1 LYS 43 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.81 2nzyA1 ASN 44 H -0.16 0.26 -0.91 -0.55 8.53 7.17 2nzyA1 ASN 44 HA -0.00 0.24 1.00 -0.75 4.76 5.24 2nzyA1 ASN 44 HB2 -0.03 0.17 0.03 -0.04 2.88 3.01 2nzyA1 ASN 44 HB3 0.14 -0.10 0.05 -0.04 2.79 2.84 2nzyA1 ASN 44 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 2nzyA1 ASN 44 HD22 -0.03 0.02 -0.11 -0.04 7.74 7.58 2nzyA1 SER 45 H -0.15 0.44 -0.09 -0.55 8.46 8.11 2nzyA1 SER 45 HA 0.12 0.09 0.51 -0.75 4.49 4.45 2nzyA1 SER 45 HB2 0.08 -0.15 0.11 -0.04 3.95 3.95 2nzyA1 SER 45 HB3 0.03 0.09 0.10 -0.04 3.93 4.12 2nzyA1 VAL 46 H -0.09 0.11 0.16 -0.55 8.24 7.86 2nzyA1 VAL 46 HA -0.76 0.19 0.28 -0.75 4.13 3.09 2nzyA1 VAL 46 HB -0.16 0.01 0.15 -0.04 2.12 2.08 2nzyA1 VAL 46 HG13 0.13 -0.01 -0.13 -0.04 0.97 0.92 2nzyA1 VAL 46 HG23 0.07 0.03 -0.04 -0.04 0.95 0.97 2nzyA1 LEU 47 H -0.02 0.04 -0.21 -0.55 8.37 7.63 2nzyA1 LEU 47 HA -0.14 0.11 0.28 -0.75 4.35 3.84 2nzyA1 LEU 47 HB2 0.02 -0.00 0.02 -0.04 1.64 1.64 2nzyA1 LEU 47 HB3 0.03 -0.03 0.03 -0.04 1.64 1.63 2nzyA1 LEU 47 HG -0.26 0.04 -0.24 -0.04 1.64 1.15 2nzyA1 LEU 47 HD13 -0.23 0.01 -0.01 -0.04 0.93 0.66 2nzyA1 LEU 47 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2nzyA1 TYR 48 H -0.21 0.09 -0.27 -0.55 8.29 7.35 2nzyA1 TYR 48 HA -0.33 0.02 0.31 -0.75 4.56 3.80 2nzyA1 TYR 48 HB2 -0.90 -0.06 0.03 -0.04 3.06 2.10 2nzyA1 TYR 48 HB3 -0.33 0.16 -0.03 -0.04 2.98 2.74 2nzyA1 TYR 48 HD2 -0.18 0.01 -0.23 -0.04 7.15 6.70 2nzyA1 TYR 48 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 2nzyA1 PHE 49 H 0.02 0.30 -0.39 -0.55 8.34 7.72 2nzyA1 PHE 49 HA -0.03 0.08 0.38 -0.75 4.62 4.30 2nzyA1 PHE 49 HB2 -0.12 0.10 -0.06 -0.04 3.15 3.04 2nzyA1 PHE 49 HB3 -0.31 -0.03 0.08 -0.04 3.06 2.75 2nzyA1 PHE 49 HD2 0.11 -0.01 -0.06 -0.04 7.28 7.28 2nzyA1 PHE 49 HE2 -0.23 -0.02 -0.07 -0.04 7.38 7.02 2nzyA1 PHE 49 HZ -0.34 0.02 -0.14 -0.04 7.32 6.81 2nzyA1 ILE 50 H -0.26 0.65 -0.08 -0.55 8.25 8.01 2nzyA1 ILE 50 HA -0.62 0.04 0.40 -0.75 4.18 3.25 2nzyA1 ILE 50 HB -0.36 0.09 0.13 -0.04 1.89 1.71 2nzyA1 ILE 50 HG12 -2.29 -0.04 0.04 -0.04 1.49 -0.83 2nzyA1 ILE 50 HG13 -0.93 0.02 0.05 -0.04 1.21 0.31 2nzyA1 ILE 50 HG23 -0.30 -0.02 -0.12 -0.04 0.93 0.45 2nzyA1 ILE 50 HD13 -0.25 -0.04 -0.11 -0.04 0.88 0.43 2nzyA1 LEU 51 H -0.32 0.46 -0.21 -0.55 8.37 7.76 2nzyA1 LEU 51 HA -0.10 0.03 0.31 -0.75 4.35 3.84 2nzyA1 LEU 51 HB2 -0.40 0.06 0.05 -0.04 1.64 1.30 2nzyA1 LEU 51 HB3 -0.25 -0.03 -0.08 -0.04 1.64 1.25 2nzyA1 LEU 51 HG -0.49 0.10 -0.00 -0.04 1.64 1.21 2nzyA1 LEU 51 HD13 -0.62 -0.03 -0.14 -0.04 0.93 0.09 2nzyA1 LEU 51 HD23 -0.59 -0.01 -0.10 -0.04 0.89 0.16 2nzyA1 SER 52 H -0.35 0.59 -0.18 -0.55 8.46 7.96 2nzyA1 SER 52 HA -0.20 0.14 0.51 -0.75 4.49 4.19 2nzyA1 SER 52 HB2 -0.13 -0.06 0.18 -0.04 3.95 3.91 2nzyA1 SER 52 HB3 -0.40 -0.02 0.15 -0.04 3.93 3.62 2nzyA1 GLN 53 H -0.27 0.37 -0.62 -0.55 8.47 7.42 2nzyA1 GLN 53 HA -0.19 0.03 0.45 -0.75 4.36 3.91 2nzyA1 GLN 53 HB2 -0.17 0.08 0.04 -0.04 2.15 2.06 2nzyA1 GLN 53 HB3 -0.15 -0.10 0.13 -0.04 2.02 1.86 2nzyA1 GLN 53 HG2 -0.44 0.24 0.13 -0.04 2.40 2.28 2nzyA1 GLN 53 HG3 -0.21 -0.10 0.04 -0.04 2.39 2.08 2nzyA1 GLN 53 HE21 -0.66 -0.06 -0.06 -0.04 6.97 6.14 2nzyA1 GLN 53 HE22 -1.33 0.21 -0.04 -0.04 7.69 6.49 2nzyA1 ARG 54 H -0.16 0.47 -0.26 -0.55 8.46 7.96 2nzyA1 ARG 54 HA -0.26 0.12 0.88 -0.75 4.34 4.33 2nzyA1 ARG 54 HB2 -0.39 0.03 0.00 -0.04 1.90 1.50 2nzyA1 ARG 54 HB3 -0.65 -0.06 0.10 -0.04 1.80 1.15 2nzyA1 ARG 54 HG2 -0.16 -0.04 -0.59 -0.04 1.67 0.83 2nzyA1 ARG 54 HG3 -0.15 -0.07 -0.09 -0.04 1.67 1.31 2nzyA1 ARG 54 HD2 -0.21 -0.06 0.04 -0.04 3.22 2.94 2nzyA1 ARG 54 HD3 -0.17 0.16 0.10 -0.04 3.22 3.27 2nzyA1 TYR 55 H -0.06 0.35 0.13 -0.55 8.29 8.15 2nzyA1 TYR 55 HA -0.07 0.24 0.65 -0.75 4.56 4.63 2nzyA1 TYR 55 HB2 -0.15 -0.10 -0.21 -0.04 3.06 2.57 2nzyA1 TYR 55 HB3 -0.09 0.05 -0.15 -0.04 2.98 2.76 2nzyA1 TYR 55 HD2 -0.10 0.11 -0.13 -0.04 7.15 6.99 2nzyA1 TYR 55 HE2 -0.05 -0.05 -0.09 -0.04 6.85 6.63 2nzyA1 THR 56 H 0.07 0.70 -0.13 -0.55 8.28 8.37 2nzyA1 THR 56 HA -0.01 0.08 0.70 -0.75 4.39 4.40 2nzyA1 THR 56 HB 0.02 -0.10 0.03 -0.04 4.32 4.23 2nzyA1 THR 56 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.10 2nzyA1 ILE 57 H -0.06 0.20 0.07 -0.55 8.25 7.92 2nzyA1 ILE 57 HA -0.05 0.26 0.86 -0.75 4.18 4.50 2nzyA1 ILE 57 HB -0.19 -0.02 0.03 -0.04 1.89 1.68 2nzyA1 ILE 57 HG12 -0.22 -0.01 -0.20 -0.04 1.49 1.02 2nzyA1 ILE 57 HG13 -0.17 0.08 -0.30 -0.04 1.21 0.78 2nzyA1 ILE 57 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.57 2nzyA1 ILE 57 HD13 -0.76 -0.04 -0.13 -0.04 0.88 -0.09 2nzyA1 THR 58 H -0.03 0.61 0.42 -0.55 8.28 8.73 2nzyA1 THR 58 HA 0.07 0.13 0.83 -0.75 4.39 4.66 2nzyA1 THR 58 HB -0.05 -0.04 0.11 -0.04 4.32 4.30 2nzyA1 THR 58 HG23 0.12 -0.01 -0.17 -0.04 1.22 1.12 2nzyA1 LEU 59 H 0.11 0.16 0.16 -0.55 8.37 8.25 2nzyA1 LEU 59 HA 0.04 0.30 0.95 -0.75 4.35 4.89 2nzyA1 LEU 59 HB2 0.13 -0.04 0.02 -0.04 1.64 1.71 2nzyA1 LEU 59 HB3 0.11 0.01 -0.03 -0.04 1.64 1.69 2nzyA1 LEU 59 HG 0.23 0.01 -0.08 -0.04 1.64 1.76 2nzyA1 LEU 59 HD13 0.28 -0.01 -0.08 -0.04 0.93 1.08 2nzyA1 LEU 59 HD23 0.33 0.01 -0.22 -0.04 0.89 0.97 2nzyA1 HIS 60 H 0.08 0.65 0.36 -0.55 8.41 8.96 2nzyA1 HIS 60 HA 0.04 0.16 0.95 -0.75 4.63 5.03 2nzyA1 HIS 60 HB2 0.06 -0.01 -0.07 -0.04 3.26 3.21 2nzyA1 HIS 60 HB3 0.05 -0.04 -0.08 -0.04 3.20 3.10 2nzyA1 HIS 60 HD2 0.05 0.22 -0.36 -0.04 6.97 6.83 2nzyA1 HIS 60 HE1 0.08 0.08 0.01 -0.04 7.75 7.88 2nzyA1 GLN 61 H 0.07 0.16 0.09 -0.55 8.47 8.24 2nzyA1 GLN 61 HA 0.00 0.29 0.76 -0.75 4.36 4.66 2nzyA1 GLN 61 HB2 0.03 -0.03 -0.00 -0.04 2.15 2.10 2nzyA1 GLN 61 HB3 -0.00 0.05 0.18 -0.04 2.02 2.21 2nzyA1 GLN 61 HG2 -0.14 0.16 -0.22 -0.04 2.40 2.16 2nzyA1 GLN 61 HG3 0.01 -0.10 -0.39 -0.04 2.39 1.87 2nzyA1 GLN 61 HE21 0.07 0.52 -0.03 -0.04 6.97 7.49 2nzyA1 GLN 61 HE22 -0.09 0.24 0.05 -0.04 7.69 7.85 2nzyA1 ASN 62 H 0.03 0.09 -0.03 -0.55 8.53 8.07 2nzyA1 ASN 62 HA -0.00 0.20 0.80 -0.75 4.76 5.01 2nzyA1 ASN 62 HB2 -0.04 0.01 0.00 -0.04 2.88 2.81 2nzyA1 ASN 62 HB3 -0.11 0.01 0.06 -0.04 2.79 2.72 2nzyA1 ASN 62 HD21 -0.06 0.02 -0.05 -0.04 7.03 6.90 2nzyA1 ASN 62 HD22 -0.06 0.00 -0.03 -0.04 7.74 7.61 2nzyA1 PRO 63 HA -0.33 0.15 0.46 -0.51 4.44 4.21 2nzyA1 PRO 63 HB2 -0.22 0.04 0.06 -0.04 2.28 2.12 2nzyA1 PRO 63 HB3 -0.05 0.01 0.09 -0.04 2.02 2.02 2nzyA1 PRO 63 HG2 -0.07 0.01 0.08 -0.04 2.03 2.01 2nzyA1 PRO 63 HG3 -0.01 0.03 0.08 -0.04 2.03 2.10 2nzyA1 PRO 63 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 2nzyA1 PRO 63 HD3 0.03 0.24 0.18 -0.04 3.65 4.07 2nzyA1 ASN 64 H -0.13 0.05 -0.33 -0.55 8.53 7.58 2nzyA1 ASN 64 HA -0.24 0.20 0.63 -0.75 4.76 4.59 2nzyA1 ASN 64 HB2 -0.11 -0.04 0.07 -0.04 2.88 2.76 2nzyA1 ASN 64 HB3 -0.14 0.02 0.16 -0.04 2.79 2.79 2nzyA1 ASN 64 HD21 -0.12 -0.02 -0.07 -0.04 7.03 6.78 2nzyA1 ASN 64 HD22 -0.17 0.10 -0.05 -0.04 7.74 7.57 2nzyA1 GLU 65 H -0.20 0.47 -0.57 -0.55 8.60 7.75 2nzyA1 GLU 65 HA -0.21 0.11 0.70 -0.75 4.29 4.14 2nzyA1 GLU 65 HB2 -0.21 0.03 -0.02 -0.04 2.09 1.85 2nzyA1 GLU 65 HB3 -0.30 0.11 -0.02 -0.04 1.99 1.75 2nzyA1 GLU 65 HG2 -0.15 0.04 0.09 -0.04 2.34 2.28 2nzyA1 GLU 65 HG3 -0.16 -0.06 -0.34 -0.04 2.34 1.74 2nzyA1 PHE 66 H 0.09 0.09 0.09 -0.55 8.34 8.05 2nzyA1 PHE 66 HA 0.04 0.14 0.59 -0.75 4.62 4.64 2nzyA1 PHE 66 HB2 0.05 -0.04 0.05 -0.04 3.15 3.17 2nzyA1 PHE 66 HB3 0.05 0.07 -0.03 -0.04 3.06 3.11 2nzyA1 PHE 66 HD2 0.01 0.02 0.01 -0.04 7.28 7.28 2nzyA1 PHE 66 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.31 2nzyA1 PHE 66 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 2nzyA1 SER 67 H 0.25 0.31 0.18 -0.55 8.46 8.65 2nzyA1 SER 67 HA 0.15 0.07 0.70 -0.75 4.49 4.65 2nzyA1 SER 67 HB2 0.19 0.00 -0.10 -0.04 3.95 4.00 2nzyA1 SER 67 HB3 0.10 0.11 -0.01 -0.04 3.93 4.10 2nzyA1 ASP 68 H 0.02 0.32 0.34 -0.55 8.40 8.53 2nzyA1 ASP 68 HA 0.04 0.12 0.72 -0.75 4.63 4.75 2nzyA1 ASP 68 HB2 -0.02 0.02 0.20 -0.04 2.71 2.87 2nzyA1 ASP 68 HB3 -0.01 0.07 0.10 -0.04 2.70 2.81 2nzyA1 LEU 69 H 0.07 0.39 0.29 -0.55 8.37 8.56 2nzyA1 LEU 69 HA 0.07 0.40 0.96 -0.75 4.35 5.03 2nzyA1 LEU 69 HB2 0.21 -0.12 0.01 -0.04 1.64 1.70 2nzyA1 LEU 69 HB3 0.11 0.01 -0.02 -0.04 1.64 1.69 2nzyA1 LEU 69 HG 0.04 -0.08 -0.41 -0.04 1.64 1.16 2nzyA1 LEU 69 HD13 0.26 -0.02 -0.12 -0.04 0.93 1.01 2nzyA1 LEU 69 HD23 -0.01 0.05 -0.04 -0.04 0.89 0.85 2nzyA1 VAL 70 H 0.04 0.68 0.26 -0.55 8.24 8.67 2nzyA1 VAL 70 HA 0.07 0.10 1.03 -0.75 4.13 4.58 2nzyA1 VAL 70 HB 0.01 -0.00 0.02 -0.04 2.12 2.10 2nzyA1 VAL 70 HG13 -0.18 0.01 -0.10 -0.04 0.97 0.66 2nzyA1 VAL 70 HG23 0.16 0.00 -0.15 -0.04 0.95 0.93 2nzyA1 PHE 71 H 0.14 0.68 0.24 -0.55 8.34 8.84 2nzyA1 PHE 71 HA 0.11 0.39 1.25 -0.75 4.62 5.61 2nzyA1 PHE 71 HB2 -0.10 0.19 0.12 -0.04 3.15 3.32 2nzyA1 PHE 71 HB3 -0.09 -0.10 0.09 -0.04 3.06 2.92 2nzyA1 PHE 71 HD2 0.16 -0.09 -0.08 -0.04 7.28 7.23 2nzyA1 PHE 71 HE2 0.16 0.01 -0.13 -0.04 7.38 7.38 2nzyA1 PHE 71 HZ 0.37 0.02 -0.12 -0.04 7.32 7.55 2nzyA1 GLY 72 H 0.58 0.10 0.18 -0.55 8.43 8.75 2nzyA1 GLY 72 HA2 0.14 0.15 0.46 -0.51 4.01 4.25 2nzyA1 GLY 72 HA3 0.00 -0.11 0.50 -0.51 4.01 3.89 2nzyA1 ASN 73 H 0.01 0.08 0.02 -0.55 8.53 8.09 2nzyA1 ASN 73 HA 0.15 0.12 0.38 -0.75 4.76 4.66 2nzyA1 ASN 73 HB2 -0.43 0.11 -0.11 -0.04 2.88 2.41 2nzyA1 ASN 73 HB3 -0.04 -0.08 0.14 -0.04 2.79 2.77 2nzyA1 ASN 73 HD21 0.17 0.00 -0.02 -0.04 7.03 7.14 2nzyA1 ASN 73 HD22 0.08 -0.06 0.05 -0.04 7.74 7.77 2nzyA1 PRO 74 HA 0.10 0.09 0.47 -0.51 4.44 4.59 2nzyA1 PRO 74 HB2 0.01 0.04 0.12 -0.04 2.28 2.41 2nzyA1 PRO 74 HB3 -0.06 -0.03 0.05 -0.04 2.02 1.94 2nzyA1 PRO 74 HG2 0.06 0.05 0.10 -0.04 2.03 2.19 2nzyA1 PRO 74 HG3 -0.09 0.13 0.04 -0.04 2.03 2.07 2nzyA1 PRO 74 HD2 0.34 0.18 -0.01 -0.04 3.68 4.15 2nzyA1 PRO 74 HD3 0.05 0.21 0.12 -0.04 3.65 3.99 2nzyA1 TYR 84 HA -0.04 -0.00 0.17 -0.75 4.56 3.94 2nzyA1 TYR 84 HB2 -0.06 -0.09 0.15 -0.04 3.06 3.02 2nzyA1 TYR 84 HB3 -0.07 0.01 0.11 -0.04 2.98 2.98 2nzyA1 TYR 84 HD2 -0.02 -0.01 0.08 -0.04 7.15 7.16 2nzyA1 TYR 84 HE2 -0.02 -0.00 -0.07 -0.04 6.85 6.72 2nzyA1 GLN 85 H 0.01 0.14 0.09 -0.55 8.47 8.16 2nzyA1 GLN 85 HA -0.15 0.05 0.37 -0.75 4.36 3.88 2nzyA1 GLN 85 HB2 -0.04 -0.05 0.14 -0.04 2.15 2.15 2nzyA1 GLN 85 HB3 -0.07 0.02 0.04 -0.04 2.02 1.97 2nzyA1 GLN 85 HG2 -0.07 -0.03 -0.00 -0.04 2.40 2.26 2nzyA1 GLN 85 HG3 -0.15 0.12 0.10 -0.04 2.39 2.42 2nzyA1 GLN 85 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.83 2nzyA1 GLN 85 HE22 -0.04 -0.00 -0.01 -0.04 7.69 7.60 2nzyA1 ASN 86 H -0.04 0.06 -0.24 -0.55 8.53 7.77 2nzyA1 ASN 86 HA 0.13 0.28 0.80 -0.75 4.76 5.21 2nzyA1 ASN 86 HB2 0.01 -0.10 -0.02 -0.04 2.88 2.73 2nzyA1 ASN 86 HB3 0.05 -0.02 0.06 -0.04 2.79 2.84 2nzyA1 ASN 86 HD21 -0.05 0.01 0.01 -0.04 7.03 6.96 2nzyA1 ASN 86 HD22 0.00 -0.07 0.00 -0.04 7.74 7.64 2nzyA1 ALA 87 H -0.03 0.33 -0.45 -0.55 8.40 7.70 2nzyA1 ALA 87 HA 0.11 0.17 0.70 -0.75 4.34 4.57 2nzyA1 ALA 87 HB3 0.10 0.01 -0.02 -0.04 1.41 1.46 2nzyA1 LYS 88 H 0.10 0.21 0.05 -0.55 8.42 8.22 2nzyA1 LYS 88 HA 0.17 0.06 0.62 -0.75 4.32 4.42 2nzyA1 LYS 88 HB2 0.08 0.03 0.21 -0.04 1.87 2.15 2nzyA1 LYS 88 HB3 0.07 0.04 0.35 -0.04 1.79 2.22 2nzyA1 LYS 88 HG2 0.20 -0.09 -0.03 -0.04 1.46 1.49 2nzyA1 LYS 88 HG3 0.17 0.01 0.06 -0.04 1.46 1.66 2nzyA1 LYS 88 HD2 0.00 0.01 0.05 -0.04 1.69 1.71 2nzyA1 LYS 88 HD3 -0.04 0.02 -0.08 -0.04 1.68 1.54 2nzyA1 LYS 88 HE2 0.05 0.10 0.08 -0.04 2.99 3.19 2nzyA1 LYS 88 HE3 0.03 -0.14 0.06 -0.04 2.99 2.90 2nzyA1 ARG 89 H 0.16 0.20 0.29 -0.55 8.46 8.55 2nzyA1 ARG 89 HA 0.05 0.17 0.79 -0.75 4.34 4.60 2nzyA1 ARG 89 HB2 -0.04 -0.22 0.31 -0.04 1.90 1.91 2nzyA1 ARG 89 HB3 -0.12 -0.01 -0.00 -0.04 1.80 1.63 2nzyA1 ARG 89 HG2 -0.11 -0.08 -0.09 -0.04 1.67 1.35 2nzyA1 ARG 89 HG3 -0.15 0.29 0.01 -0.04 1.67 1.78 2nzyA1 ARG 89 HD2 -0.44 0.17 0.12 -0.04 3.22 3.04 2nzyA1 ARG 89 HD3 -0.51 0.40 0.22 -0.04 3.22 3.28 2nzyA1 VAL 90 H 0.00 0.91 0.41 -0.55 8.24 9.02 2nzyA1 VAL 90 HA 0.18 0.26 0.97 -0.75 4.13 4.78 2nzyA1 VAL 90 HB -1.08 -0.09 0.03 -0.04 2.12 0.95 2nzyA1 VAL 90 HG13 -0.08 -0.01 -0.26 -0.04 0.97 0.58 2nzyA1 VAL 90 HG23 -0.11 0.02 -0.22 -0.04 0.95 0.60 2nzyA1 PHE 91 H 0.19 0.68 0.42 -0.55 8.34 9.07 2nzyA1 PHE 91 HA -0.52 0.34 0.84 -0.75 4.62 4.53 2nzyA1 PHE 91 HB2 -1.35 -0.00 0.09 -0.04 3.15 1.84 2nzyA1 PHE 91 HB3 -0.30 -0.05 0.28 -0.04 3.06 2.95 2nzyA1 PHE 91 HD2 -0.62 -0.01 -0.06 -0.04 7.28 6.55 2nzyA1 PHE 91 HE2 -0.08 -0.01 -0.08 -0.04 7.38 7.16 2nzyA1 PHE 91 HZ -0.04 0.05 -0.29 -0.04 7.32 7.00 2nzyA1 TYR 92 H -0.36 0.79 0.29 -0.55 8.29 8.46 2nzyA1 TYR 92 HA -0.12 0.32 0.82 -0.75 4.56 4.83 2nzyA1 TYR 92 HB2 0.30 0.07 -0.18 -0.04 3.06 3.20 2nzyA1 TYR 92 HB3 0.27 -0.16 0.14 -0.04 2.98 3.19 2nzyA1 TYR 92 HD2 0.22 0.08 0.06 -0.04 7.15 7.47 2nzyA1 TYR 92 HE2 0.16 -0.00 -0.05 -0.04 6.85 6.93 2nzyA1 THR 93 H -0.08 0.36 0.21 -0.55 8.28 8.22 2nzyA1 THR 93 HA -0.19 0.17 0.90 -0.75 4.39 4.52 2nzyA1 THR 93 HB -0.46 0.10 -0.14 -0.04 4.32 3.78 2nzyA1 THR 93 HG23 0.10 0.04 -0.15 -0.04 1.22 1.17 2nzyA1 GLY 94 H -0.02 0.13 0.17 -0.55 8.43 8.16 2nzyA1 GLY 94 HA2 0.04 0.15 0.74 -0.51 4.01 4.42 2nzyA1 GLY 94 HA3 0.03 -0.00 0.34 -0.51 4.01 3.88 2nzyA1 GLU 95 H 0.08 -0.01 -0.02 -0.55 8.60 8.10 2nzyA1 GLU 95 HA 0.12 0.06 0.36 -0.75 4.29 4.07 2nzyA1 GLU 95 HB2 0.11 0.05 -0.15 -0.04 2.09 2.06 2nzyA1 GLU 95 HB3 0.06 0.00 -0.00 -0.04 1.99 2.00 2nzyA1 GLU 95 HG2 0.07 -0.13 0.09 -0.04 2.34 2.33 2nzyA1 GLU 95 HG3 0.07 0.10 0.00 -0.04 2.34 2.47 2nzyA1 ASN 96 H -0.12 0.14 0.03 -0.55 8.53 8.03 2nzyA1 ASN 96 HA -0.77 0.09 0.50 -0.75 4.76 3.83 2nzyA1 ASN 96 HB2 -1.99 -0.03 0.01 -0.04 2.88 0.83 2nzyA1 ASN 96 HB3 -0.43 -0.01 0.16 -0.04 2.79 2.47 2nzyA1 ASN 96 HD21 -0.20 0.33 -0.14 -0.04 7.03 6.97 2nzyA1 ASN 96 HD22 -0.29 -0.10 -0.13 -0.04 7.74 7.18 2nzyA1 GLU 97 H 0.51 0.44 -0.15 -0.55 8.60 8.86 2nzyA1 GLU 97 HA 0.15 0.11 0.76 -0.75 4.29 4.55 2nzyA1 GLU 97 HB2 0.14 -0.04 -0.31 -0.04 2.09 1.83 2nzyA1 GLU 97 HB3 0.27 -0.03 -0.14 -0.04 1.99 2.05 2nzyA1 GLU 97 HG2 0.20 0.23 -0.36 -0.04 2.34 2.37 2nzyA1 GLU 97 HG3 0.11 -0.01 -0.03 -0.04 2.34 2.36 2nzyA1 SER 98 H 0.05 0.11 0.07 -0.55 8.46 8.15 2nzyA1 SER 98 HA -0.18 0.05 0.50 -0.75 4.49 4.11 2nzyA1 SER 98 HB2 -0.08 0.00 0.03 -0.04 3.95 3.85 2nzyA1 SER 98 HB3 -0.16 0.10 0.03 -0.04 3.93 3.85 2nzyA1 PRO 99 HA -1.86 0.07 0.40 -0.51 4.44 2.54 2nzyA1 PRO 99 HB2 -1.56 0.06 -0.27 -0.04 2.28 0.47 2nzyA1 PRO 99 HB3 -1.46 0.06 -0.03 -0.04 2.02 0.55 2nzyA1 PRO 99 HG2 -0.45 0.08 -0.07 -0.04 2.03 1.55 2nzyA1 PRO 99 HG3 -0.22 0.04 -0.05 -0.04 2.03 1.76 2nzyA1 PRO 99 HD2 -0.35 0.10 0.09 -0.04 3.68 3.48 2nzyA1 PRO 99 HD3 -0.28 0.02 0.19 -0.04 3.65 3.53 2nzyA1 ASN 100 H -0.57 0.18 0.09 -0.55 8.53 7.68 2nzyA1 ASN 100 HA -0.13 0.13 0.66 -0.75 4.76 4.67 2nzyA1 ASN 100 HB2 -0.01 0.07 0.09 -0.04 2.88 2.99 2nzyA1 ASN 100 HB3 0.16 0.02 0.22 -0.04 2.79 3.14 2nzyA1 ASN 100 HD21 0.05 0.04 -0.00 -0.04 7.03 7.07 2nzyA1 ASN 100 HD22 0.06 0.05 0.01 -0.04 7.74 7.82 2nzyA1 PHE 101 H 0.09 0.23 0.05 -0.55 8.34 8.16 2nzyA1 PHE 101 HA 0.11 0.26 0.40 -0.75 4.62 4.64 2nzyA1 PHE 101 HB2 0.11 -0.06 0.02 -0.04 3.15 3.19 2nzyA1 PHE 101 HB3 0.20 0.12 0.06 -0.04 3.06 3.40 2nzyA1 PHE 101 HD2 0.01 0.11 -0.10 -0.04 7.28 7.25 2nzyA1 PHE 101 HE2 0.01 0.06 -0.14 -0.04 7.38 7.26 2nzyA1 PHE 101 HZ 0.10 -0.06 -0.17 -0.04 7.32 7.15 2nzyA1 ASN 102 H 0.12 -0.06 -0.36 -0.55 8.53 7.69 2nzyA1 ASN 102 HA 0.12 0.21 0.61 -0.75 4.76 4.94 2nzyA1 ASN 102 HB2 0.06 -0.05 0.03 -0.04 2.88 2.88 2nzyA1 ASN 102 HB3 0.06 0.03 0.05 -0.04 2.79 2.89 2nzyA1 ASN 102 HD21 0.06 0.02 -0.01 -0.04 7.03 7.06 2nzyA1 ASN 102 HD22 0.06 -0.05 0.01 -0.04 7.74 7.72 2nzyA1 LEU 103 H 0.09 0.07 -0.16 -0.55 8.37 7.82 2nzyA1 LEU 103 HA -0.09 0.18 0.67 -0.75 4.35 4.35 2nzyA1 LEU 103 HB2 -0.15 0.03 0.00 -0.04 1.64 1.48 2nzyA1 LEU 103 HB3 -0.36 0.03 0.03 -0.04 1.64 1.31 2nzyA1 LEU 103 HG 0.04 -0.11 0.00 -0.04 1.64 1.53 2nzyA1 LEU 103 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 2nzyA1 LEU 103 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 2nzyA1 PHE 104 H 0.21 0.28 -0.01 -0.55 8.34 8.26 2nzyA1 PHE 104 HA 0.05 0.16 0.94 -0.75 4.62 5.02 2nzyA1 PHE 104 HB2 -0.06 -0.03 -0.03 -0.04 3.15 2.98 2nzyA1 PHE 104 HB3 0.08 0.20 -0.09 -0.04 3.06 3.21 2nzyA1 PHE 104 HD2 0.01 0.07 -0.29 -0.04 7.28 7.03 2nzyA1 PHE 104 HE2 0.07 0.01 -0.18 -0.04 7.38 7.24 2nzyA1 PHE 104 HZ 0.11 -0.12 -0.10 -0.04 7.32 7.17 2nzyA1 ASP 105 H 0.18 0.19 0.29 -0.55 8.40 8.51 2nzyA1 ASP 105 HA 0.04 0.04 0.54 -0.75 4.63 4.50 2nzyA1 ASP 105 HB2 0.21 0.12 0.22 -0.04 2.71 3.22 2nzyA1 ASP 105 HB3 -0.12 0.03 0.13 -0.04 2.70 2.69 2nzyA1 TYR 106 H 0.26 0.52 0.23 -0.55 8.29 8.75 2nzyA1 TYR 106 HA 0.19 0.34 1.01 -0.75 4.56 5.34 2nzyA1 TYR 106 HB2 -0.02 -0.07 -0.02 -0.04 3.06 2.90 2nzyA1 TYR 106 HB3 0.03 -0.01 0.03 -0.04 2.98 2.99 2nzyA1 TYR 106 HD2 -0.10 0.04 -0.02 -0.04 7.15 7.03 2nzyA1 TYR 106 HE2 -0.06 0.02 -0.09 -0.04 6.85 6.68 2nzyA1 ALA 107 H 0.48 0.62 0.36 -0.55 8.40 9.31 2nzyA1 ALA 107 HA 0.25 0.08 1.03 -0.75 4.34 4.96 2nzyA1 ALA 107 HB3 0.21 -0.01 -0.11 -0.04 1.41 1.46 2nzyA1 ILE 108 H 0.22 0.82 0.39 -0.55 8.25 9.13 2nzyA1 ILE 108 HA -0.33 0.31 1.04 -0.75 4.18 4.45 2nzyA1 ILE 108 HB -0.12 -0.02 0.23 -0.04 1.89 1.94 2nzyA1 ILE 108 HG12 -0.34 0.02 -0.02 -0.04 1.49 1.11 2nzyA1 ILE 108 HG13 0.00 -0.02 -0.40 -0.04 1.21 0.75 2nzyA1 ILE 108 HG23 -0.18 -0.00 -0.08 -0.04 0.93 0.63 2nzyA1 ILE 108 HD13 0.13 -0.01 -0.09 -0.04 0.88 0.86 2nzyA1 GLY 109 H -0.20 0.56 0.34 -0.55 8.43 8.59 2nzyA1 GLY 109 HA2 0.29 0.18 0.71 -0.51 4.01 4.68 2nzyA1 GLY 109 HA3 0.26 -0.04 0.34 -0.51 4.01 4.05 2nzyA1 PHE 110 H -0.21 0.12 0.13 -0.55 8.34 7.82 2nzyA1 PHE 110 HA 0.18 0.18 0.87 -0.75 4.62 5.09 2nzyA1 PHE 110 HB2 0.24 0.34 -0.07 -0.04 3.15 3.63 2nzyA1 PHE 110 HB3 0.26 -0.06 0.01 -0.04 3.06 3.23 2nzyA1 PHE 110 HD2 0.25 0.06 -0.43 -0.04 7.28 7.12 2nzyA1 PHE 110 HE2 0.08 -0.10 -0.13 -0.04 7.38 7.19 2nzyA1 PHE 110 HZ -0.02 0.01 -0.30 -0.04 7.32 6.96 2nzyA1 ASP 111 H -0.54 -0.05 -0.04 -0.55 8.40 7.23 2nzyA1 ASP 111 HA -0.06 0.19 0.41 -0.75 4.63 4.41 2nzyA1 ASP 111 HB2 -0.37 -0.00 -0.03 -0.04 2.71 2.26 2nzyA1 ASP 111 HB3 -0.22 0.06 -0.18 -0.04 2.70 2.32 2nzyA1 GLU 112 H 0.09 0.15 0.07 -0.55 8.60 8.36 2nzyA1 GLU 112 HA 0.16 0.15 0.61 -0.75 4.29 4.46 2nzyA1 GLU 112 HB2 0.10 -0.04 0.19 -0.04 2.09 2.30 2nzyA1 GLU 112 HB3 0.16 0.03 0.05 -0.04 1.99 2.19 2nzyA1 GLU 112 HG2 0.25 0.07 -0.05 -0.04 2.34 2.57 2nzyA1 GLU 112 HG3 0.22 0.04 -0.10 -0.04 2.34 2.47 2nzyA1 LEU 113 H 0.06 0.48 -0.03 -0.55 8.37 8.34 2nzyA1 LEU 113 HA -0.09 0.11 0.71 -0.75 4.35 4.34 2nzyA1 LEU 113 HB2 -0.21 0.06 -0.23 -0.04 1.64 1.22 2nzyA1 LEU 113 HB3 -0.44 -0.07 -0.39 -0.04 1.64 0.70 2nzyA1 LEU 113 HG -0.30 0.04 -0.20 -0.04 1.64 1.14 2nzyA1 LEU 113 HD13 -0.33 -0.01 -0.16 -0.04 0.93 0.39 2nzyA1 LEU 113 HD23 -0.67 -0.01 -0.49 -0.04 0.89 -0.32 2nzyA1 ASP 114 H -0.07 0.25 0.08 -0.55 8.40 8.10 2nzyA1 ASP 114 HA 0.12 0.22 0.90 -0.75 4.63 5.12 2nzyA1 ASP 114 HB2 0.03 0.04 -0.07 -0.04 2.71 2.67 2nzyA1 ASP 114 HB3 -0.00 -0.00 0.15 -0.04 2.70 2.81 2nzyA1 PHE 115 H 0.21 0.32 -0.03 -0.55 8.34 8.29 2nzyA1 PHE 115 HA -0.16 0.18 0.70 -0.75 4.62 4.58 2nzyA1 PHE 115 HB2 -0.32 -0.04 -0.22 -0.04 3.15 2.53 2nzyA1 PHE 115 HB3 -0.19 0.00 -0.04 -0.04 3.06 2.79 2nzyA1 PHE 115 HD2 -1.14 0.00 -0.03 -0.04 7.28 6.06 2nzyA1 PHE 115 HE2 -0.55 0.01 -0.02 -0.04 7.38 6.77 2nzyA1 PHE 115 HZ -0.26 0.02 -0.02 -0.04 7.32 7.02 2nzyA1 ASN 116 H 0.10 0.07 -0.15 -0.55 8.53 8.00 2nzyA1 ASN 116 HA 0.05 0.06 0.33 -0.75 4.76 4.44 2nzyA1 ASN 116 HB2 -0.07 0.12 -0.04 -0.04 2.88 2.85 2nzyA1 ASN 116 HB3 -0.01 0.03 0.17 -0.04 2.79 2.94 2nzyA1 ASN 116 HD21 0.06 0.04 -0.08 -0.04 7.03 7.01 2nzyA1 ASN 116 HD22 0.08 0.05 -0.26 -0.04 7.74 7.57 2nzyA1 ASP 117 H -0.05 0.12 0.23 -0.55 8.40 8.15 2nzyA1 ASP 117 HA 0.10 0.10 0.43 -0.75 4.63 4.51 2nzyA1 ASP 117 HB2 0.04 0.07 0.10 -0.04 2.71 2.88 2nzyA1 ASP 117 HB3 0.02 -0.05 0.12 -0.04 2.70 2.75 2nzyA1 ARG 118 H -0.18 0.49 -0.21 -0.55 8.46 8.01 2nzyA1 ARG 118 HA 0.07 0.21 0.72 -0.75 4.34 4.59 2nzyA1 ARG 118 HB2 -0.84 -0.03 0.09 -0.04 1.90 1.08 2nzyA1 ARG 118 HB3 -0.41 0.06 0.19 -0.04 1.80 1.60 2nzyA1 ARG 118 HG2 -1.20 0.09 0.03 -0.04 1.67 0.54 2nzyA1 ARG 118 HG3 -0.97 -0.12 0.05 -0.04 1.67 0.59 2nzyA1 ARG 118 HD2 -1.87 -0.06 0.03 -0.04 3.22 1.28 2nzyA1 ARG 118 HD3 -1.84 -0.10 0.04 -0.04 3.22 1.28 2nzyA1 TYR 119 H 0.32 0.31 -0.30 -0.55 8.29 8.06 2nzyA1 TYR 119 HA 0.29 0.36 1.11 -0.75 4.56 5.56 2nzyA1 TYR 119 HB2 0.31 0.01 -0.29 -0.04 3.06 3.06 2nzyA1 TYR 119 HB3 0.14 -0.21 -0.11 -0.04 2.98 2.77 2nzyA1 TYR 119 HD2 0.16 0.05 -0.18 -0.04 7.15 7.14 2nzyA1 TYR 119 HE2 0.01 -0.01 -0.16 -0.04 6.85 6.64 2nzyA1 LEU 120 H -0.91 0.56 0.36 -0.55 8.37 7.83 2nzyA1 LEU 120 HA -0.62 0.16 0.84 -0.75 4.35 3.98 2nzyA1 LEU 120 HB2 -2.26 0.08 -0.06 -0.04 1.64 -0.64 2nzyA1 LEU 120 HB3 -1.23 -0.03 0.10 -0.04 1.64 0.44 2nzyA1 LEU 120 HG -0.47 0.00 -0.57 -0.04 1.64 0.57 2nzyA1 LEU 120 HD13 -0.37 -0.01 0.01 -0.04 0.93 0.52 2nzyA1 LEU 120 HD23 -0.36 -0.02 -0.08 -0.04 0.89 0.39 2nzyA1 ARG 121 H -0.31 0.20 0.12 -0.55 8.46 7.92 2nzyA1 ARG 121 HA -0.17 0.14 0.76 -0.75 4.34 4.32 2nzyA1 ARG 121 HB2 0.17 0.10 0.03 -0.04 1.90 2.16 2nzyA1 ARG 121 HB3 -0.02 -0.03 0.17 -0.04 1.80 1.88 2nzyA1 ARG 121 HG2 0.05 -0.08 -0.16 -0.04 1.67 1.44 2nzyA1 ARG 121 HG3 0.14 0.06 0.01 -0.04 1.67 1.84 2nzyA1 ARG 121 HD2 0.23 0.09 -0.23 -0.04 3.22 3.26 2nzyA1 ARG 121 HD3 0.22 -0.07 -0.06 -0.04 3.22 3.27 2nzyA1 MET 122 H -0.05 0.47 0.12 -0.55 8.47 8.46 2nzyA1 MET 122 HA -0.17 0.13 0.66 -0.75 4.52 4.39 2nzyA1 MET 122 HB2 -0.17 0.05 -0.13 -0.04 2.15 1.85 2nzyA1 MET 122 HB3 -0.03 -0.04 0.10 -0.04 2.03 2.01 2nzyA1 MET 122 HG2 0.06 -0.01 -0.14 -0.04 2.63 2.50 2nzyA1 MET 122 HG3 -0.17 0.03 0.01 -0.04 2.56 2.39 2nzyA1 MET 122 HE3 0.21 -0.04 -0.08 -0.04 2.10 2.15 2nzyA1 PRO 123 HA 0.12 0.08 0.53 -0.51 4.44 4.65 2nzyA1 PRO 123 HB2 -0.93 -0.13 0.09 -0.04 2.28 1.27 2nzyA1 PRO 123 HB3 0.01 0.08 0.25 -0.04 2.02 2.32 2nzyA1 PRO 123 HG2 -0.21 0.05 0.08 -0.04 2.03 1.91 2nzyA1 PRO 123 HG3 0.05 0.14 0.10 -0.04 2.03 2.29 2nzyA1 PRO 123 HD2 -0.41 0.04 0.14 -0.04 3.68 3.41 2nzyA1 PRO 123 HD3 -0.13 0.29 -0.18 -0.04 3.65 3.58 2nzyA1 LEU 124 H 0.11 0.20 0.20 -0.55 8.37 8.33 2nzyA1 LEU 124 HA 0.13 0.09 0.41 -0.75 4.35 4.22 2nzyA1 LEU 124 HB2 0.10 0.12 0.20 -0.04 1.64 2.01 2nzyA1 LEU 124 HB3 0.06 -0.14 0.11 -0.04 1.64 1.64 2nzyA1 LEU 124 HG 0.06 -0.07 0.04 -0.04 1.64 1.64 2nzyA1 LEU 124 HD13 0.07 0.03 0.07 -0.04 0.93 1.06 2nzyA1 LEU 124 HD23 0.04 0.00 0.09 -0.04 0.89 0.98 2nzyA1 TYR 125 H 0.14 0.32 -0.23 -0.55 8.29 7.97 2nzyA1 TYR 125 HA 0.10 -0.03 0.19 -0.75 4.56 4.08 2nzyA1 TYR 125 HB2 0.26 -0.00 0.00 -0.04 3.06 3.27 2nzyA1 TYR 125 HB3 0.17 0.13 -0.06 -0.04 2.98 3.19 2nzyA1 TYR 125 HD2 0.29 0.00 -0.23 -0.04 7.15 7.17 2nzyA1 TYR 125 HE2 0.21 0.01 -0.00 -0.04 6.85 7.02 2nzyA1 TYR 126 H -0.06 0.44 -0.39 -0.55 8.29 7.73 2nzyA1 TYR 126 HA 0.15 0.09 0.29 -0.75 4.56 4.33 2nzyA1 TYR 126 HB2 -0.21 0.02 0.05 -0.04 3.06 2.87 2nzyA1 TYR 126 HB3 -0.01 0.04 -0.04 -0.04 2.98 2.92 2nzyA1 TYR 126 HD2 -0.05 -0.03 -0.12 -0.04 7.15 6.92 2nzyA1 TYR 126 HE2 -0.19 0.05 -0.14 -0.04 6.85 6.53 2nzyA1 ASP 127 H 0.16 0.28 -0.18 -0.55 8.40 8.11 2nzyA1 ASP 127 HA 0.08 0.04 0.49 -0.75 4.63 4.49 2nzyA1 ASP 127 HB2 0.18 0.01 0.10 -0.04 2.71 2.95 2nzyA1 ASP 127 HB3 0.16 0.14 0.09 -0.04 2.70 3.05 2nzyA1 ARG 128 H 0.12 0.42 -0.21 -0.55 8.46 8.23 2nzyA1 ARG 128 HA 0.13 0.05 0.52 -0.75 4.34 4.29 2nzyA1 ARG 128 HB2 0.08 -0.09 0.09 -0.04 1.90 1.94 2nzyA1 ARG 128 HB3 0.09 0.17 0.12 -0.04 1.80 2.14 2nzyA1 ARG 128 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.63 2nzyA1 ARG 128 HG3 -0.06 0.05 -0.16 -0.04 1.67 1.47 2nzyA1 ARG 128 HD2 -0.06 0.01 0.05 -0.04 3.22 3.18 2nzyA1 ARG 128 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 2nzyA1 LEU 129 H -0.06 0.48 -0.16 -0.55 8.37 8.08 2nzyA1 LEU 129 HA -0.17 0.02 0.34 -0.75 4.35 3.79 2nzyA1 LEU 129 HB2 -0.77 0.18 0.12 -0.04 1.64 1.14 2nzyA1 LEU 129 HB3 -1.07 -0.01 -0.04 -0.04 1.64 0.48 2nzyA1 LEU 129 HG 0.10 0.07 0.04 -0.04 1.64 1.81 2nzyA1 LEU 129 HD13 0.31 -0.01 -0.06 -0.04 0.93 1.13 2nzyA1 LEU 129 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.91 2nzyA1 HIS 130 H -0.29 0.30 -0.28 -0.55 8.41 7.60 2nzyA1 HIS 130 HA -0.28 0.05 0.34 -0.75 4.63 3.98 2nzyA1 HIS 130 HB2 0.08 -0.01 0.09 -0.04 3.26 3.38 2nzyA1 HIS 130 HB3 -0.21 0.07 0.19 -0.04 3.20 3.21 2nzyA1 HIS 130 HD2 -1.04 -0.03 -0.03 -0.04 6.97 5.82 2nzyA1 HIS 130 HE1 -1.17 0.04 -0.12 -0.04 7.75 6.45 2nzyA1 HIS 131 H -0.15 0.35 -0.30 -0.55 8.41 7.77 2nzyA1 HIS 131 HA -0.37 0.09 0.49 -0.75 4.63 4.09 2nzyA1 HIS 131 HB2 -0.14 0.11 0.17 -0.04 3.26 3.36 2nzyA1 HIS 131 HB3 -0.15 -0.06 0.01 -0.04 3.20 2.96 2nzyA1 HIS 131 HD2 -0.10 -0.01 0.03 -0.04 6.97 6.84 2nzyA1 HIS 131 HE1 0.07 -0.18 -0.01 -0.04 7.75 7.59 2nzyA1 LYS 132 H -0.22 0.48 -0.09 -0.55 8.42 8.04 2nzyA1 LYS 132 HA -0.43 -0.01 0.39 -0.75 4.32 3.51 2nzyA1 LYS 132 HB2 -0.17 0.08 0.13 -0.04 1.87 1.87 2nzyA1 LYS 132 HB3 -0.52 0.01 -0.05 -0.04 1.79 1.19 2nzyA1 LYS 132 HG2 -0.30 -0.00 -0.14 -0.04 1.46 0.98 2nzyA1 LYS 132 HG3 -1.01 0.02 -0.08 -0.04 1.46 0.36 2nzyA1 LYS 132 HD2 -1.13 0.00 -0.06 -0.04 1.69 0.46 2nzyA1 LYS 132 HD3 -0.39 -0.02 -0.10 -0.04 1.68 1.12 2nzyA1 LYS 132 HE2 -0.27 -0.06 -0.15 -0.04 2.99 2.46 2nzyA1 LYS 132 HE3 -0.65 0.06 -0.13 -0.04 2.99 2.22 2nzyA1 ALA 133 H -0.29 0.77 -0.07 -0.55 8.40 8.26 2nzyA1 ALA 133 HA -0.09 -0.00 0.22 -0.75 4.34 3.72 2nzyA1 ALA 133 HB3 -0.56 0.01 0.02 -0.04 1.41 0.84 2nzyA1 GLU 134 H -0.29 0.38 -0.42 -0.55 8.60 7.72 2nzyA1 GLU 134 HA 0.01 0.06 0.39 -0.75 4.29 4.00 2nzyA1 GLU 134 HB2 -0.38 0.19 0.20 -0.04 2.09 2.06 2nzyA1 GLU 134 HB3 -0.14 0.01 0.09 -0.04 1.99 1.90 2nzyA1 GLU 134 HG2 -0.09 -0.04 -0.00 -0.04 2.34 2.16 2nzyA1 GLU 134 HG3 -0.08 0.01 0.06 -0.04 2.34 2.29 2nzyA1 SER 135 H -0.08 0.50 -0.12 -0.55 8.46 8.22 2nzyA1 SER 135 HA 0.05 0.00 0.31 -0.75 4.49 4.09 2nzyA1 SER 135 HB2 0.20 -0.14 0.04 -0.04 3.95 4.02 2nzyA1 SER 135 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 2nzyA1 VAL 136 H -0.01 0.49 -0.41 -0.55 8.24 7.76 2nzyA1 VAL 136 HA -0.14 0.03 0.74 -0.75 4.13 4.01 2nzyA1 VAL 136 HB -0.02 0.08 0.14 -0.04 2.12 2.28 2nzyA1 VAL 136 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 2nzyA1 VAL 136 HG23 0.05 0.02 -0.15 -0.04 0.95 0.83 2nzyA1 ASN 137 H 0.01 0.46 -0.63 -0.55 8.53 7.83 2nzyA1 ASN 137 HA 0.02 0.05 0.57 -0.75 4.76 4.65 2nzyA1 ASN 137 HB2 0.06 0.08 0.14 -0.04 2.88 3.11 2nzyA1 ASN 137 HB3 0.02 0.04 0.27 -0.04 2.79 3.07 2nzyA1 ASN 137 HD21 0.03 0.26 -0.39 -0.04 7.03 6.89 2nzyA1 ASN 137 HD22 0.02 -0.07 -0.10 -0.04 7.74 7.55 2nzyA1 ASP 138 H -0.02 0.72 -0.36 -0.55 8.40 8.20 2nzyA1 ASP 138 HA -0.06 0.18 0.76 -0.75 4.63 4.76 2nzyA1 ASP 138 HB2 0.05 0.24 -0.23 -0.04 2.71 2.73 2nzyA1 ASP 138 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 2nzyA1 THR 139 H -0.00 0.61 0.27 -0.55 8.28 8.61 2nzyA1 THR 139 HA 0.05 0.14 0.49 -0.75 4.39 4.31 2nzyA1 THR 139 HB 0.13 0.01 0.10 -0.04 4.32 4.52 2nzyA1 THR 139 HG23 0.15 0.03 0.03 -0.04 1.22 1.39 2nzyA1 THR 140 H 0.10 -0.08 -0.27 -0.55 8.28 7.48 2nzyA1 THR 140 HA 0.06 0.31 0.79 -0.75 4.39 4.79 2nzyA1 THR 140 HB 0.10 0.08 0.08 -0.04 4.32 4.54 2nzyA1 THR 140 HG23 0.14 0.08 -0.01 -0.04 1.22 1.39 2nzyA1 ALA 141 H -0.03 0.32 -0.30 -0.55 8.40 7.84 2nzyA1 ALA 141 HA -0.29 0.04 0.48 -0.75 4.34 3.82 2nzyA1 ALA 141 HB3 -0.37 0.04 0.14 -0.04 1.41 1.17 2nzyA1 PRO 142 HA -0.15 0.13 0.45 -0.51 4.44 4.35 2nzyA1 PRO 142 HB2 -0.47 0.04 0.01 -0.04 2.28 1.81 2nzyA1 PRO 142 HB3 -0.23 0.02 0.09 -0.04 2.02 1.87 2nzyA1 PRO 142 HG2 -1.11 0.03 -0.09 -0.04 2.03 0.82 2nzyA1 PRO 142 HG3 -0.41 0.04 -0.06 -0.04 2.03 1.56 2nzyA1 PRO 142 HD2 -0.86 0.02 0.17 -0.04 3.68 2.97 2nzyA1 PRO 142 HD3 -0.12 0.16 0.14 -0.04 3.65 3.79 2nzyA1 TYR 143 H -0.17 0.08 -0.31 -0.55 8.29 7.34 2nzyA1 TYR 143 HA -0.00 0.12 0.80 -0.75 4.56 4.72 2nzyA1 TYR 143 HB2 -0.06 -0.03 0.02 -0.04 3.06 2.96 2nzyA1 TYR 143 HB3 0.14 -0.00 -0.06 -0.04 2.98 3.02 2nzyA1 TYR 143 HD2 -0.14 -0.00 -0.03 -0.04 7.15 6.93 2nzyA1 TYR 143 HE2 -0.66 0.03 0.03 -0.04 6.85 6.21 2nzyA1 LYS 144 H 0.12 0.13 0.08 -0.55 8.42 8.19 2nzyA1 LYS 144 HA 0.04 0.28 1.01 -0.75 4.32 4.90 2nzyA1 LYS 144 HB2 0.02 0.08 -0.10 -0.04 1.87 1.82 2nzyA1 LYS 144 HB3 0.04 -0.04 0.03 -0.04 1.79 1.77 2nzyA1 LYS 144 HG2 0.02 -0.09 -0.48 -0.04 1.46 0.88 2nzyA1 LYS 144 HG3 0.02 0.08 -0.07 -0.04 1.46 1.45 2nzyA1 LYS 144 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.54 2nzyA1 LYS 144 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 2nzyA1 LYS 144 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 2nzyA1 LYS 144 HE3 0.01 0.05 -0.07 -0.04 2.99 2.94 2nzyA1 LEU 145 H 0.04 0.25 0.11 -0.55 8.37 8.22 2nzyA1 LEU 145 HA 0.04 0.07 0.67 -0.75 4.35 4.37 2nzyA1 LEU 145 HB2 0.05 0.03 -0.00 -0.04 1.64 1.68 2nzyA1 LEU 145 HB3 0.07 -0.04 -0.10 -0.04 1.64 1.53 2nzyA1 LEU 145 HG 0.04 0.04 -0.23 -0.04 1.64 1.46 2nzyA1 LEU 145 HD13 0.08 0.03 -0.24 -0.04 0.93 0.76 2nzyA1 LEU 145 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 2nzyA1 LYS 146 H 0.03 0.09 0.08 -0.55 8.42 8.07 2nzyA1 LYS 146 HA 0.02 0.02 0.33 -0.75 4.32 3.93 2nzyA1 LYS 146 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 2nzyA1 LYS 146 HB3 0.02 -0.06 0.04 -0.04 1.79 1.74 2nzyA1 LYS 146 HG2 0.01 0.27 -0.10 -0.04 1.46 1.60 2nzyA1 LYS 146 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 2nzyA1 LYS 146 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 2nzyA1 LYS 146 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 2nzyA1 LYS 146 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 2nzyA1 LYS 146 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 2nzyA1 ASP 147 H 0.02 0.07 0.16 -0.55 8.40 8.10 2nzyA1 ASP 147 HA 0.03 0.12 0.45 -0.75 4.63 4.47 2nzyA1 ASP 147 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 2nzyA1 ASP 147 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 2nzyA1 ASN 148 H 0.03 0.19 0.13 -0.55 8.53 8.33 2nzyA1 ASN 148 HA 0.02 0.07 0.27 -0.75 4.76 4.37 2nzyA1 ASN 148 HB2 0.01 0.13 -0.21 -0.04 2.88 2.78 2nzyA1 ASN 148 HB3 0.01 -0.00 0.11 -0.04 2.79 2.87 2nzyA1 ASN 148 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 2nzyA1 ASN 148 HD22 0.01 0.03 -0.14 -0.04 7.74 7.60 2nzyA1 SER 149 H 0.03 0.20 -0.84 -0.55 8.46 7.31 2nzyA1 SER 149 HA 0.02 0.09 0.45 -0.75 4.49 4.30 2nzyA1 SER 149 HB2 0.03 0.02 -0.11 -0.04 3.95 3.85 2nzyA1 SER 149 HB3 0.06 0.17 -0.08 -0.04 3.93 4.04 2nzyA1 LEU 150 H 0.02 0.19 0.11 -0.55 8.37 8.14 2nzyA1 LEU 150 HA 0.01 0.11 0.33 -0.75 4.35 4.04 2nzyA1 LEU 150 HB2 -0.04 0.06 0.16 -0.04 1.64 1.78 2nzyA1 LEU 150 HB3 -0.06 -0.06 0.09 -0.04 1.64 1.57 2nzyA1 LEU 150 HG -0.00 -0.01 -0.15 -0.04 1.64 1.43 2nzyA1 LEU 150 HD13 -0.06 0.00 0.03 -0.04 0.93 0.86 2nzyA1 LEU 150 HD23 -0.07 0.02 0.02 -0.04 0.89 0.82 2nzyA1 TYR 151 H 0.25 0.08 -0.13 -0.55 8.29 7.94 2nzyA1 TYR 151 HA 0.12 0.12 0.46 -0.75 4.56 4.51 2nzyA1 TYR 151 HB2 0.05 -0.05 -0.05 -0.04 3.06 2.98 2nzyA1 TYR 151 HB3 0.03 0.13 -0.09 -0.04 2.98 3.00 2nzyA1 TYR 151 HD2 -0.04 0.00 -0.05 -0.04 7.15 7.03 2nzyA1 TYR 151 HE2 -0.19 0.03 -0.03 -0.04 6.85 6.62 2nzyA1 ALA 152 H 0.11 0.28 -0.57 -0.55 8.40 7.68 2nzyA1 ALA 152 HA 0.08 0.16 0.63 -0.75 4.34 4.45 2nzyA1 ALA 152 HB3 0.06 -0.01 0.01 -0.04 1.41 1.42 2nzyA1 LEU 153 H 0.06 0.30 -0.24 -0.55 8.37 7.94 2nzyA1 LEU 153 HA 0.03 0.03 0.36 -0.75 4.35 4.02 2nzyA1 LEU 153 HB2 0.03 0.08 0.04 -0.04 1.64 1.75 2nzyA1 LEU 153 HB3 0.02 -0.07 0.07 -0.04 1.64 1.62 2nzyA1 LEU 153 HG 0.03 0.25 -0.12 -0.04 1.64 1.76 2nzyA1 LEU 153 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.81 2nzyA1 LEU 153 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 2nzyA1 LYS 154 H 0.05 0.12 -0.43 -0.55 8.42 7.61 2nzyA1 LYS 154 HA 0.04 0.06 0.63 -0.75 4.32 4.29 2nzyA1 LYS 154 HB2 0.04 0.08 -0.04 -0.04 1.87 1.92 2nzyA1 LYS 154 HB3 0.03 0.00 0.03 -0.04 1.79 1.82 2nzyA1 LYS 154 HG2 0.06 -0.03 0.00 -0.04 1.46 1.45 2nzyA1 LYS 154 HG3 0.08 0.01 -0.05 -0.04 1.46 1.46 2nzyA1 LYS 154 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 2nzyA1 LYS 154 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 2nzyA1 LYS 154 HE2 0.07 -0.03 -0.01 -0.04 2.99 2.98 2nzyA1 LYS 154 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.04 2nzyA1 LYS 155 H 0.02 0.03 0.12 -0.55 8.42 8.04 2nzyA1 LYS 155 HA 0.02 0.12 0.49 -0.75 4.32 4.19 2nzyA1 LYS 155 HB2 0.02 -0.07 0.13 -0.04 1.87 1.91 2nzyA1 LYS 155 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 2nzyA1 LYS 155 HG2 0.03 -0.04 0.11 -0.04 1.46 1.51 2nzyA1 LYS 155 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 2nzyA1 LYS 155 HD2 0.03 0.00 0.03 -0.04 1.69 1.72 2nzyA1 LYS 155 HD3 0.03 0.09 -0.08 -0.04 1.68 1.68 2nzyA1 LYS 155 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2nzyA1 LYS 155 HE3 0.03 -0.05 0.02 -0.04 2.99 2.94 2nzyA1 PRO 156 HA -0.05 0.26 0.67 -0.51 4.44 4.81 2nzyA1 PRO 156 HB2 -0.08 -0.11 -0.11 -0.04 2.28 1.93 2nzyA1 PRO 156 HB3 -0.01 0.05 -0.11 -0.04 2.02 1.90 2nzyA1 PRO 156 HG2 -0.00 -0.08 0.08 -0.04 2.03 1.99 2nzyA1 PRO 156 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 2nzyA1 PRO 156 HD2 0.02 -0.03 0.26 -0.04 3.68 3.89 2nzyA1 PRO 156 HD3 0.02 0.47 0.26 -0.04 3.65 4.35 2nzyA1 SER 157 H -0.10 0.50 0.40 -0.55 8.46 8.71 2nzyA1 SER 157 HA -0.34 0.20 0.82 -0.75 4.49 4.42 2nzyA1 SER 157 HB2 -0.02 -0.19 0.23 -0.04 3.95 3.93 2nzyA1 SER 157 HB3 -0.04 0.15 0.13 -0.04 3.93 4.13 2nzyA1 HIS 158 H 0.02 0.13 0.21 -0.55 8.41 8.21 2nzyA1 HIS 158 HA 0.07 0.02 0.88 -0.75 4.63 4.85 2nzyA1 HIS 158 HB2 0.04 0.03 0.05 -0.04 3.26 3.33 2nzyA1 HIS 158 HB3 0.04 0.03 0.15 -0.04 3.20 3.38 2nzyA1 HIS 158 HD2 0.03 -0.02 -0.03 -0.04 6.97 6.90 2nzyA1 HIS 158 HE1 0.02 0.03 -0.05 -0.04 7.75 7.71 2nzyA1 CYS 159 H 0.10 0.12 0.13 -0.55 8.50 8.30 2nzyA1 CYS 159 HA 0.09 0.25 0.84 -0.75 4.58 5.00 2nzyA1 CYS 159 HB2 0.04 0.03 0.11 -0.04 2.97 3.10 2nzyA1 CYS 159 HB3 0.06 0.04 0.05 -0.04 2.97 3.08 2nzyA1 PHE 160 H 0.26 0.08 -0.17 -0.55 8.34 7.96 2nzyA1 PHE 160 HA 0.22 0.07 0.23 -0.75 4.62 4.39 2nzyA1 PHE 160 HB2 0.07 0.08 0.01 -0.04 3.15 3.28 2nzyA1 PHE 160 HB3 0.06 -0.02 -0.21 -0.04 3.06 2.85 2nzyA1 PHE 160 HD2 0.04 0.08 -0.28 -0.04 7.28 7.08 2nzyA1 PHE 160 HE2 -0.06 0.03 -0.11 -0.04 7.38 7.20 2nzyA1 PHE 160 HZ -0.35 0.06 -0.10 -0.04 7.32 6.88 2nzyA1 LYS 161 H 0.25 0.09 -0.28 -0.55 8.42 7.92 2nzyA1 LYS 161 HA 0.17 0.12 0.23 -0.75 4.32 4.09 2nzyA1 LYS 161 HB2 0.13 0.20 0.07 -0.04 1.87 2.22 2nzyA1 LYS 161 HB3 0.08 -0.04 -0.01 -0.04 1.79 1.78 2nzyA1 LYS 161 HG2 0.04 -0.03 -0.13 -0.04 1.46 1.29 2nzyA1 LYS 161 HG3 0.07 0.02 -0.00 -0.04 1.46 1.51 2nzyA1 LYS 161 HD2 0.04 0.11 0.00 -0.04 1.69 1.80 2nzyA1 LYS 161 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 2nzyA1 LYS 161 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 2nzyA1 LYS 161 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 2nzyA1 GLU 162 H 0.05 0.06 -0.30 -0.55 8.60 7.87 2nzyA1 GLU 162 HA -0.01 0.04 0.34 -0.75 4.29 3.90 2nzyA1 GLU 162 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 2nzyA1 GLU 162 HB3 0.00 0.09 0.14 -0.04 1.99 2.18 2nzyA1 GLU 162 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.22 2nzyA1 GLU 162 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.28 2nzyA1 LYS 163 H -0.09 0.47 -0.19 -0.55 8.42 8.05 2nzyA1 LYS 163 HA -0.22 0.09 0.61 -0.75 4.32 4.05 2nzyA1 LYS 163 HB2 -0.35 0.07 0.05 -0.04 1.87 1.60 2nzyA1 LYS 163 HB3 -0.60 -0.11 0.05 -0.04 1.79 1.09 2nzyA1 LYS 163 HG2 -0.14 -0.02 -0.01 -0.04 1.46 1.24 2nzyA1 LYS 163 HG3 -0.09 -0.00 -0.03 -0.04 1.46 1.29 2nzyA1 LYS 163 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 2nzyA1 LYS 163 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.48 2nzyA1 LYS 163 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 2nzyA1 LYS 163 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2nzyA1 HIS 164 H -0.17 0.47 -0.21 -0.55 8.41 7.97 2nzyA1 HIS 164 HA -0.12 0.11 0.93 -0.75 4.63 4.80 2nzyA1 HIS 164 HB2 -0.51 0.06 0.07 -0.04 3.26 2.84 2nzyA1 HIS 164 HB3 -0.18 -0.07 0.08 -0.04 3.20 2.99 2nzyA1 HIS 164 HD2 -0.09 -0.12 -0.15 -0.04 6.97 6.56 2nzyA1 HIS 164 HE1 -0.33 -0.02 -0.09 -0.04 7.75 7.27 2nzyA1 PRO 165 HA 0.01 0.07 0.45 -0.51 4.44 4.46 2nzyA1 PRO 165 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 2nzyA1 PRO 165 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 2nzyA1 PRO 165 HG2 -0.02 -0.18 0.09 -0.04 2.03 1.88 2nzyA1 PRO 165 HG3 -0.03 0.08 0.05 -0.04 2.03 2.09 2nzyA1 PRO 165 HD2 -0.10 0.17 -0.42 -0.04 3.68 3.29 2nzyA1 PRO 165 HD3 -0.07 0.46 -0.19 -0.04 3.65 3.80 2nzyA1 ASN 166 H -0.00 0.15 -0.07 -0.55 8.53 8.06 2nzyA1 ASN 166 HA -0.02 0.09 0.41 -0.75 4.76 4.48 2nzyA1 ASN 166 HB2 -0.00 -0.05 0.07 -0.04 2.88 2.85 2nzyA1 ASN 166 HB3 0.01 0.07 -0.03 -0.04 2.79 2.80 2nzyA1 ASN 166 HD21 -0.04 0.06 0.00 -0.04 7.03 7.02 2nzyA1 ASN 166 HD22 -0.02 -0.08 -0.00 -0.04 7.74 7.60 2nzyA1 LEU 167 H 0.03 -0.00 -0.42 -0.55 8.37 7.43 2nzyA1 LEU 167 HA -0.02 0.20 0.36 -0.75 4.35 4.13 2nzyA1 LEU 167 HB2 0.05 -0.02 0.02 -0.04 1.64 1.65 2nzyA1 LEU 167 HB3 0.08 0.06 0.09 -0.04 1.64 1.82 2nzyA1 LEU 167 HG -0.08 -0.03 -0.19 -0.04 1.64 1.30 2nzyA1 LEU 167 HD13 -0.08 0.07 0.02 -0.04 0.93 0.89 2nzyA1 LEU 167 HD23 -0.14 0.00 -0.14 -0.04 0.89 0.58 2nzyA1 CYS 168 H 0.03 0.57 -0.06 -0.55 8.50 8.49 2nzyA1 CYS 168 HA -0.11 0.00 0.40 -0.75 4.58 4.12 2nzyA1 CYS 168 HB2 0.02 0.09 0.14 -0.04 2.97 3.18 2nzyA1 CYS 168 HB3 -0.01 -0.02 0.03 -0.04 2.97 2.93 2nzyA1 ALA 169 H -0.03 0.60 -0.16 -0.55 8.40 8.27 2nzyA1 ALA 169 HA -0.04 -0.02 0.27 -0.75 4.34 3.80 2nzyA1 ALA 169 HB3 -0.03 0.04 -0.00 -0.04 1.41 1.38 2nzyA1 VAL 170 H -0.08 0.52 -0.24 -0.55 8.24 7.90 2nzyA1 VAL 170 HA -0.07 0.01 0.35 -0.75 4.13 3.66 2nzyA1 VAL 170 HB -0.06 0.12 0.06 -0.04 2.12 2.21 2nzyA1 VAL 170 HG13 -0.31 0.05 -0.13 -0.04 0.97 0.53 2nzyA1 VAL 170 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.73 2nzyA1 VAL 171 H -0.22 0.37 -0.23 -0.55 8.24 7.61 2nzyA1 VAL 171 HA -0.40 0.10 0.65 -0.75 4.13 3.73 2nzyA1 VAL 171 HB -0.32 0.02 0.15 -0.04 2.12 1.93 2nzyA1 VAL 171 HG13 -0.36 -0.04 -0.06 -0.04 0.97 0.47 2nzyA1 VAL 171 HG23 -0.32 0.01 -0.00 -0.04 0.95 0.60 2nzyA1 ASN 172 H -0.13 0.77 0.01 -0.55 8.53 8.64 2nzyA1 ASN 172 HA -0.07 0.07 0.56 -0.75 4.76 4.56 2nzyA1 ASN 172 HB2 -0.07 0.21 0.12 -0.04 2.88 3.10 2nzyA1 ASN 172 HB3 -0.05 -0.09 0.20 -0.04 2.79 2.81 2nzyA1 ASN 172 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.88 2nzyA1 ASN 172 HD22 -0.04 -0.05 -0.08 -0.04 7.74 7.53 2nzyA1 ASP 173 H -0.07 0.33 -1.01 -0.55 8.40 7.10 2nzyA1 ASP 173 HA -0.02 0.11 0.26 -0.75 4.63 4.23 2nzyA1 ASP 173 HB2 -0.03 -0.02 -0.35 -0.04 2.71 2.27 2nzyA1 ASP 173 HB3 -0.01 -0.07 0.18 -0.04 2.70 2.75 2nzyA1 GLU 174 H -0.04 0.40 -0.63 -0.55 8.60 7.79 2nzyA1 GLU 174 HA -0.01 0.12 0.78 -0.75 4.29 4.42 2nzyA1 GLU 174 HB2 -0.03 0.03 0.08 -0.04 2.09 2.13 2nzyA1 GLU 174 HB3 -0.02 -0.14 0.20 -0.04 1.99 2.00 2nzyA1 GLU 174 HG2 -0.02 -0.09 -0.01 -0.04 2.34 2.18 2nzyA1 GLU 174 HG3 -0.03 0.57 0.03 -0.04 2.34 2.87 2nzyA1 SER 175 H -0.01 0.36 -0.29 -0.55 8.46 7.96 2nzyA1 SER 175 HA -0.01 0.01 0.42 -0.75 4.49 4.16 2nzyA1 SER 175 HB2 -0.03 -0.06 -0.65 -0.04 3.95 3.17 2nzyA1 SER 175 HB3 -0.02 0.07 -0.34 -0.04 3.93 3.60 2nzyA1 ASP 176 H -0.00 0.13 0.10 -0.55 8.40 8.08 2nzyA1 ASP 176 HA 0.04 0.27 0.86 -0.75 4.63 5.04 2nzyA1 ASP 176 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2nzyA1 ASP 176 HB3 -0.00 -0.08 0.12 -0.04 2.70 2.70 2nzyA1 PRO 177 HA 0.08 0.22 0.46 -0.51 4.44 4.69 2nzyA1 PRO 177 HB2 0.23 0.05 0.03 -0.04 2.28 2.54 2nzyA1 PRO 177 HB3 0.25 0.16 0.11 -0.04 2.02 2.49 2nzyA1 PRO 177 HG2 0.14 -0.09 0.10 -0.04 2.03 2.14 2nzyA1 PRO 177 HG3 0.25 0.10 0.10 -0.04 2.03 2.43 2nzyA1 PRO 177 HD2 0.09 -0.01 0.31 -0.04 3.68 4.03 2nzyA1 PRO 177 HD3 0.11 0.36 0.20 -0.04 3.65 4.28 2nzyA1 LEU 178 H 0.01 0.03 -0.20 -0.55 8.37 7.66 2nzyA1 LEU 178 HA -0.20 0.18 0.50 -0.75 4.35 4.07 2nzyA1 LEU 178 HB2 -0.04 -0.05 0.02 -0.04 1.64 1.53 2nzyA1 LEU 178 HB3 -0.11 0.01 0.09 -0.04 1.64 1.59 2nzyA1 LEU 178 HG 0.01 -0.00 0.02 -0.04 1.64 1.63 2nzyA1 LEU 178 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 2nzyA1 LEU 178 HD23 -0.18 0.03 -0.02 -0.04 0.89 0.68 2nzyA1 LYS 179 H -0.02 0.15 -0.55 -0.55 8.42 7.45 2nzyA1 LYS 179 HA -0.04 0.15 0.76 -0.75 4.32 4.45 2nzyA1 LYS 179 HB2 -0.02 0.02 0.18 -0.04 1.87 2.01 2nzyA1 LYS 179 HB3 -0.03 -0.02 0.14 -0.04 1.79 1.84 2nzyA1 LYS 179 HG2 -0.03 0.05 -0.07 -0.04 1.46 1.37 2nzyA1 LYS 179 HG3 -0.02 -0.10 -0.14 -0.04 1.46 1.15 2nzyA1 LYS 179 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.64 2nzyA1 LYS 179 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 2nzyA1 LYS 179 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2nzyA1 LYS 179 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2nzyA1 ARG 180 H -0.03 0.49 -0.18 -0.55 8.46 8.19 2nzyA1 ARG 180 HA -0.10 0.05 0.66 -0.75 4.34 4.20 2nzyA1 ARG 180 HB2 -0.04 0.05 -0.26 -0.04 1.90 1.61 2nzyA1 ARG 180 HB3 -0.16 0.10 -0.32 -0.04 1.80 1.38 2nzyA1 ARG 180 HG2 -0.05 0.04 -0.26 -0.04 1.67 1.35 2nzyA1 ARG 180 HG3 -0.02 -0.06 -0.62 -0.04 1.67 0.92 2nzyA1 ARG 180 HD2 -0.04 -0.05 -0.34 -0.04 3.22 2.75 2nzyA1 ARG 180 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 2nzyA1 GLY 181 H -0.33 0.37 0.24 -0.55 8.43 8.16 2nzyA1 GLY 181 HA2 0.07 0.02 0.43 -0.51 4.01 4.03 2nzyA1 GLY 181 HA3 -0.05 -0.02 0.37 -0.51 4.01 3.80 2nzyA1 PHE 182 H 0.36 0.08 0.17 -0.55 8.34 8.40 2nzyA1 PHE 182 HA 0.03 0.18 0.60 -0.75 4.62 4.67 2nzyA1 PHE 182 HB2 -0.04 0.02 0.16 -0.04 3.15 3.25 2nzyA1 PHE 182 HB3 0.00 0.01 0.27 -0.04 3.06 3.30 2nzyA1 PHE 182 HD2 -0.44 0.13 -0.03 -0.04 7.28 6.90 2nzyA1 PHE 182 HE2 -0.52 0.03 -0.12 -0.04 7.38 6.73 2nzyA1 PHE 182 HZ -0.41 -0.08 -0.15 -0.04 7.32 6.63 2nzyA1 ALA 183 H 0.04 0.19 0.20 -0.55 8.40 8.28 2nzyA1 ALA 183 HA -0.16 0.37 1.04 -0.75 4.34 4.84 2nzyA1 ALA 183 HB3 -0.72 0.00 -0.18 -0.04 1.41 0.47 2nzyA1 SER 184 H -0.21 0.57 0.32 -0.55 8.46 8.59 2nzyA1 SER 184 HA -0.45 0.25 0.77 -0.75 4.49 4.31 2nzyA1 SER 184 HB2 -0.26 -0.13 -0.03 -0.04 3.95 3.49 2nzyA1 SER 184 HB3 -0.82 0.11 -0.02 -0.04 3.93 3.15 2nzyA1 PHE 185 H 0.19 0.33 0.21 -0.55 8.34 8.51 2nzyA1 PHE 185 HA 0.02 0.16 0.77 -0.75 4.62 4.81 2nzyA1 PHE 185 HB2 0.14 0.08 -0.20 -0.04 3.15 3.13 2nzyA1 PHE 185 HB3 0.09 0.05 -0.05 -0.04 3.06 3.11 2nzyA1 PHE 185 HD2 -0.23 0.11 -0.01 -0.04 7.28 7.10 2nzyA1 PHE 185 HE2 -0.20 -0.02 -0.24 -0.04 7.38 6.87 2nzyA1 PHE 185 HZ -0.10 -0.05 -0.21 -0.04 7.32 6.92 2nzyA1 VAL 186 H -0.17 0.31 0.05 -0.55 8.24 7.89 2nzyA1 VAL 186 HA -0.32 0.03 1.16 -0.75 4.13 4.25 2nzyA1 VAL 186 HB -0.06 0.03 0.11 -0.04 2.12 2.16 2nzyA1 VAL 186 HG13 -0.12 -0.01 -0.24 -0.04 0.97 0.55 2nzyA1 VAL 186 HG23 0.14 0.01 -0.14 -0.04 0.95 0.91 2nzyA1 ALA 187 H -0.55 0.27 0.10 -0.55 8.40 7.67 2nzyA1 ALA 187 HA -0.21 0.10 0.71 -0.75 4.34 4.18 2nzyA1 ALA 187 HB3 -0.41 0.06 -0.11 -0.04 1.41 0.91 2nzyA1 SER 188 H -0.09 0.13 0.15 -0.55 8.46 8.10 2nzyA1 SER 188 HA -0.08 0.14 0.97 -0.75 4.49 4.75 2nzyA1 SER 188 HB2 -0.06 0.05 0.05 -0.04 3.95 3.95 2nzyA1 SER 188 HB3 -0.05 0.09 0.12 -0.04 3.93 4.06 2nzyA1 ASN 189 H -0.03 -0.02 0.06 -0.55 8.53 8.00 2nzyA1 ASN 189 HA 0.00 0.17 0.60 -0.75 4.76 4.78 2nzyA1 ASN 189 HB2 0.02 -0.02 0.09 -0.04 2.88 2.92 2nzyA1 ASN 189 HB3 0.03 -0.01 0.10 -0.04 2.79 2.87 2nzyA1 ASN 189 HD21 0.05 0.04 0.02 -0.04 7.03 7.10 2nzyA1 ASN 189 HD22 0.05 -0.06 0.02 -0.04 7.74 7.70 2nzyA1 PRO 190 HA 0.02 0.08 0.32 -0.51 4.44 4.35 2nzyA1 PRO 190 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 2nzyA1 PRO 190 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 2nzyA1 PRO 190 HG2 0.01 -0.06 0.12 -0.04 2.03 2.07 2nzyA1 PRO 190 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2nzyA1 PRO 190 HD2 0.01 0.03 0.28 -0.04 3.68 3.96 2nzyA1 PRO 190 HD3 -0.01 0.34 0.21 -0.04 3.65 4.16 2nzyA1 ASN 191 H 0.03 0.10 -0.16 -0.55 8.53 7.96 2nzyA1 ASN 191 HA 0.04 0.04 0.37 -0.75 4.76 4.46 2nzyA1 ASN 191 HB2 0.03 0.00 0.10 -0.04 2.88 2.98 2nzyA1 ASN 191 HB3 0.04 -0.02 0.17 -0.04 2.79 2.95 2nzyA1 ASN 191 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 2nzyA1 ASN 191 HD22 0.03 -0.01 0.03 -0.04 7.74 7.76 2nzyA1 ALA 192 H 0.06 0.28 0.21 -0.55 8.40 8.41 2nzyA1 ALA 192 HA 0.12 0.19 0.48 -0.75 4.34 4.37 2nzyA1 ALA 192 HB3 0.14 0.03 0.03 -0.04 1.41 1.57 2nzyA1 PRO 193 HA 0.03 0.08 0.43 -0.51 4.44 4.46 2nzyA1 PRO 193 HB2 0.02 0.05 0.04 -0.04 2.28 2.35 2nzyA1 PRO 193 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 2nzyA1 PRO 193 HG2 0.08 -0.02 0.10 -0.04 2.03 2.15 2nzyA1 PRO 193 HG3 0.06 0.10 0.08 -0.04 2.03 2.23 2nzyA1 PRO 193 HD2 0.09 0.23 0.06 -0.04 3.68 4.02 2nzyA1 PRO 193 HD3 0.05 0.12 0.15 -0.04 3.65 3.93 2nzyA1 ILE 194 H 0.01 0.17 -0.09 -0.55 8.25 7.79 2nzyA1 ILE 194 HA -0.06 0.07 0.34 -0.75 4.18 3.78 2nzyA1 ILE 194 HB -0.53 0.03 -0.02 -0.04 1.89 1.32 2nzyA1 ILE 194 HG12 -0.05 -0.02 0.04 -0.04 1.49 1.42 2nzyA1 ILE 194 HG13 -0.37 0.02 -0.02 -0.04 1.21 0.80 2nzyA1 ILE 194 HG23 -0.97 0.00 -0.15 -0.04 0.93 -0.22 2nzyA1 ILE 194 HD13 -0.15 0.01 -0.03 -0.04 0.88 0.67 2nzyA1 ARG 195 H 0.08 0.21 -0.21 -0.55 8.46 7.98 2nzyA1 ARG 195 HA -0.24 0.03 0.41 -0.75 4.34 3.78 2nzyA1 ARG 195 HB2 0.36 0.03 -0.02 -0.04 1.90 2.23 2nzyA1 ARG 195 HB3 0.18 0.13 0.11 -0.04 1.80 2.18 2nzyA1 ARG 195 HG2 0.28 0.03 -0.21 -0.04 1.67 1.73 2nzyA1 ARG 195 HG3 0.15 -0.05 -0.11 -0.04 1.67 1.62 2nzyA1 ARG 195 HD2 0.39 -0.01 -0.06 -0.04 3.22 3.49 2nzyA1 ARG 195 HD3 0.33 0.09 -0.18 -0.04 3.22 3.42 2nzyA1 ASN 196 H 0.04 0.60 -0.04 -0.55 8.53 8.58 2nzyA1 ASN 196 HA -0.07 0.03 0.28 -0.75 4.76 4.24 2nzyA1 ASN 196 HB2 0.02 0.05 0.06 -0.04 2.88 2.98 2nzyA1 ASN 196 HB3 0.00 -0.02 -0.05 -0.04 2.79 2.69 2nzyA1 ASN 196 HD21 0.04 0.27 0.08 -0.04 7.03 7.39 2nzyA1 ASN 196 HD22 0.03 -0.08 -0.04 -0.04 7.74 7.60 2nzyA1 ALA 197 H 0.01 0.56 -0.23 -0.55 8.40 8.20 2nzyA1 ALA 197 HA 0.00 0.04 0.46 -0.75 4.34 4.09 2nzyA1 ALA 197 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 2nzyA1 PHE 198 H 0.03 0.47 -0.21 -0.55 8.34 8.08 2nzyA1 PHE 198 HA -0.31 -0.01 0.49 -0.75 4.62 4.03 2nzyA1 PHE 198 HB2 -0.67 0.04 0.10 -0.04 3.15 2.59 2nzyA1 PHE 198 HB3 -0.92 0.09 0.11 -0.04 3.06 2.30 2nzyA1 PHE 198 HD2 -2.22 0.01 -0.17 -0.04 7.28 4.85 2nzyA1 PHE 198 HE2 -0.44 0.01 -0.08 -0.04 7.38 6.84 2nzyA1 PHE 198 HZ -0.20 0.04 -0.14 -0.04 7.32 6.98 2nzyA1 TYR 199 H -0.19 0.66 -0.08 -0.55 8.29 8.13 2nzyA1 TYR 199 HA -0.42 0.03 0.37 -0.75 4.56 3.79 2nzyA1 TYR 199 HB2 -1.12 -0.04 0.02 -0.04 3.06 1.88 2nzyA1 TYR 199 HB3 -0.56 0.10 0.06 -0.04 2.98 2.54 2nzyA1 TYR 199 HD2 -0.48 -0.01 -0.23 -0.04 7.15 6.39 2nzyA1 TYR 199 HE2 -0.04 -0.00 -0.18 -0.04 6.85 6.59 2nzyA1 ASP 200 H -0.08 0.31 -0.39 -0.55 8.40 7.70 2nzyA1 ASP 200 HA -0.13 0.06 0.40 -0.75 4.63 4.21 2nzyA1 ASP 200 HB2 -0.07 0.10 0.14 -0.04 2.71 2.84 2nzyA1 ASP 200 HB3 -0.06 -0.03 -0.02 -0.04 2.70 2.56 2nzyA1 ALA 201 H -0.23 0.45 -0.09 -0.55 8.40 7.97 2nzyA1 ALA 201 HA -0.19 0.02 0.34 -0.75 4.34 3.75 2nzyA1 ALA 201 HB3 -0.31 -0.00 0.10 -0.04 1.41 1.15 2nzyA1 LEU 202 H -0.67 0.62 -0.12 -0.55 8.37 7.65 2nzyA1 LEU 202 HA -0.35 0.02 0.36 -0.75 4.35 3.63 2nzyA1 LEU 202 HB2 -0.68 -0.09 0.02 -0.04 1.64 0.84 2nzyA1 LEU 202 HB3 -0.50 0.06 0.05 -0.04 1.64 1.20 2nzyA1 LEU 202 HG -0.04 0.14 -0.33 -0.04 1.64 1.37 2nzyA1 LEU 202 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2nzyA1 LEU 202 HD23 -0.16 -0.02 -0.14 -0.04 0.89 0.54 2nzyA1 ASN 203 H -0.50 0.50 -0.31 -0.55 8.53 7.68 2nzyA1 ASN 203 HA -0.29 0.35 0.35 -0.75 4.76 4.42 2nzyA1 ASN 203 HB2 -1.15 0.04 0.18 -0.04 2.88 1.91 2nzyA1 ASN 203 HB3 -0.47 0.04 0.15 -0.04 2.79 2.47 2nzyA1 ASN 203 HD21 -0.04 -0.04 -0.00 -0.04 7.03 6.91 2nzyA1 ASN 203 HD22 -0.12 0.02 -0.10 -0.04 7.74 7.50 2nzyA1 SER 204 H -0.22 0.41 -0.52 -0.55 8.46 7.57 2nzyA1 SER 204 HA -0.11 0.09 0.63 -0.75 4.49 4.34 2nzyA1 SER 204 HB2 -0.13 0.10 0.04 -0.04 3.95 3.92 2nzyA1 SER 204 HB3 -0.09 -0.09 0.11 -0.04 3.93 3.82 2nzyA1 ILE 205 H -0.17 0.43 -0.38 -0.55 8.25 7.58 2nzyA1 ILE 205 HA -0.11 0.13 0.86 -0.75 4.18 4.31 2nzyA1 ILE 205 HB -0.16 0.07 0.01 -0.04 1.89 1.76 2nzyA1 ILE 205 HG12 -0.18 0.33 0.05 -0.04 1.49 1.65 2nzyA1 ILE 205 HG13 -0.14 -0.14 -0.06 -0.04 1.21 0.83 2nzyA1 ILE 205 HG23 -0.11 -0.03 0.07 -0.04 0.93 0.83 2nzyA1 ILE 205 HD13 -0.11 -0.05 -0.52 -0.04 0.88 0.16 2nzyA1 GLU 206 H -0.14 0.05 -0.42 -0.55 8.60 7.54 2nzyA1 GLU 206 HA -0.13 0.02 0.31 -0.75 4.29 3.73 2nzyA1 GLU 206 HB2 -0.39 -0.04 -0.34 -0.04 2.09 1.28 2nzyA1 GLU 206 HB3 -0.41 -0.03 -0.05 -0.04 1.99 1.47 2nzyA1 GLU 206 HG2 -0.26 0.18 0.30 -0.04 2.34 2.53 2nzyA1 GLU 206 HG3 -0.65 -0.06 0.06 -0.04 2.34 1.65 2nzyA1 PRO 207 HA -0.06 0.07 0.50 -0.51 4.44 4.44 2nzyA1 PRO 207 HB2 0.05 -0.04 0.08 -0.04 2.28 2.33 2nzyA1 PRO 207 HB3 0.03 0.03 0.08 -0.04 2.02 2.11 2nzyA1 PRO 207 HG2 0.00 0.00 0.08 -0.04 2.03 2.08 2nzyA1 PRO 207 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 2nzyA1 PRO 207 HD2 -0.02 0.07 0.16 -0.04 3.68 3.86 2nzyA1 PRO 207 HD3 -0.06 0.11 0.13 -0.04 3.65 3.79 2nzyA1 VAL 208 H -0.15 0.14 0.27 -0.55 8.24 7.96 2nzyA1 VAL 208 HA -0.01 0.16 0.92 -0.75 4.13 4.45 2nzyA1 VAL 208 HB -0.67 -0.05 0.10 -0.04 2.12 1.45 2nzyA1 VAL 208 HG13 0.12 -0.02 -0.35 -0.04 0.97 0.68 2nzyA1 VAL 208 HG23 -0.25 0.03 -0.15 -0.04 0.95 0.54 2nzyA1 THR 209 H -0.07 0.68 0.29 -0.55 8.28 8.62 2nzyA1 THR 209 HA 0.11 0.06 0.61 -0.75 4.39 4.42 2nzyA1 THR 209 HB -0.40 -0.04 0.13 -0.04 4.32 3.97 2nzyA1 THR 209 HG23 0.30 -0.01 -0.15 -0.04 1.22 1.32 2nzyA1 GLY 210 H 0.13 0.19 0.28 -0.55 8.43 8.48 2nzyA1 GLY 210 HA2 0.17 0.19 0.91 -0.51 4.01 4.77 2nzyA1 GLY 210 HA3 0.06 0.41 0.40 -0.51 4.01 4.37 2nzyA1 GLY 211 H -0.04 0.50 0.32 -0.55 8.43 8.65 2nzyA1 GLY 211 HA2 -0.48 0.13 0.79 -0.51 4.01 3.94 2nzyA1 GLY 211 HA3 -0.62 -0.01 0.33 -0.51 4.01 3.19 2nzyA1 GLY 212 H -0.24 0.22 0.13 -0.55 8.43 7.99 2nzyA1 GLY 212 HA2 -0.17 0.20 0.81 -0.51 4.01 4.34 2nzyA1 GLY 212 HA3 -0.22 -0.12 0.27 -0.51 4.01 3.43 2nzyA1 SER 213 H -0.11 0.06 0.08 -0.55 8.46 7.94 2nzyA1 SER 213 HA -0.08 0.09 0.38 -0.75 4.49 4.13 2nzyA1 SER 213 HB2 -0.06 -0.04 0.20 -0.04 3.95 4.00 2nzyA1 SER 213 HB3 -0.05 0.03 0.05 -0.04 3.93 3.92 2nzyA1 VAL 214 H -0.13 0.51 -0.11 -0.55 8.24 7.96 2nzyA1 VAL 214 HA -0.04 0.10 0.71 -0.75 4.13 4.15 2nzyA1 VAL 214 HB -0.06 -0.01 -0.10 -0.04 2.12 1.90 2nzyA1 VAL 214 HG13 0.08 0.01 -0.18 -0.04 0.97 0.84 2nzyA1 VAL 214 HG23 -0.02 0.01 -0.49 -0.04 0.95 0.41 2nzyA1 ARG 215 H -0.06 0.16 0.11 -0.55 8.46 8.11 2nzyA1 ARG 215 HA -0.10 0.06 0.26 -0.75 4.34 3.80 2nzyA1 ARG 215 HB2 -0.59 0.07 -0.05 -0.04 1.90 1.29 2nzyA1 ARG 215 HB3 -0.87 0.06 0.12 -0.04 1.80 1.08 2nzyA1 ARG 215 HG2 -0.20 -0.09 -0.22 -0.04 1.67 1.12 2nzyA1 ARG 215 HG3 -0.63 0.03 -0.07 -0.04 1.67 0.96 2nzyA1 ARG 215 HD2 -0.05 0.06 0.01 -0.04 3.22 3.20 2nzyA1 ARG 215 HD3 -0.08 -0.03 0.09 -0.04 3.22 3.16 2nzyA1 ASN 216 H -0.07 0.06 -0.44 -0.55 8.53 7.54 2nzyA1 ASN 216 HA -0.09 0.10 0.23 -0.75 4.76 4.24 2nzyA1 ASN 216 HB2 -0.08 0.12 -0.09 -0.04 2.88 2.78 2nzyA1 ASN 216 HB3 -0.06 -0.05 -0.03 -0.04 2.79 2.62 2nzyA1 ASN 216 HD21 -0.11 -0.12 -0.43 -0.04 7.03 6.32 2nzyA1 ASN 216 HD22 -0.07 0.02 -0.22 -0.04 7.74 7.42 2nzyA1 THR 217 H -0.08 0.68 0.48 -0.55 8.28 8.81 2nzyA1 THR 217 HA 0.01 0.23 1.00 -0.75 4.39 4.88 2nzyA1 THR 217 HB 0.05 -0.14 0.32 -0.04 4.32 4.51 2nzyA1 THR 217 HG23 0.06 0.01 -0.11 -0.04 1.22 1.14 2nzyA1 LEU 218 H -0.19 0.23 0.26 -0.55 8.37 8.14 2nzyA1 LEU 218 HA -0.06 0.17 0.49 -0.75 4.35 4.19 2nzyA1 LEU 218 HB2 -0.90 0.10 0.14 -0.04 1.64 0.93 2nzyA1 LEU 218 HB3 -0.61 0.01 0.12 -0.04 1.64 1.12 2nzyA1 LEU 218 HG -0.29 0.05 0.04 -0.04 1.64 1.40 2nzyA1 LEU 218 HD13 -0.55 0.00 0.00 -0.04 0.93 0.34 2nzyA1 LEU 218 HD23 0.09 0.01 -0.08 -0.04 0.89 0.86 2nzyA1 GLY 219 H -0.12 0.06 -0.36 -0.55 8.43 7.47 2nzyA1 GLY 219 HA2 -0.00 0.01 0.19 -0.51 4.01 3.70 2nzyA1 GLY 219 HA3 0.06 0.18 0.61 -0.51 4.01 4.35 2nzyA1 TYR 220 H -0.37 0.16 -0.25 -0.55 8.29 7.28 2nzyA1 TYR 220 HA -0.05 0.08 0.49 -0.75 4.56 4.33 2nzyA1 TYR 220 HB2 -0.05 -0.01 -0.04 -0.04 3.06 2.91 2nzyA1 TYR 220 HB3 -0.04 0.14 -0.27 -0.04 2.98 2.77 2nzyA1 TYR 220 HD2 -0.06 0.12 -0.47 -0.04 7.15 6.69 2nzyA1 TYR 220 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.67 2nzyA1 ASN 221 H 0.05 0.13 0.04 -0.55 8.53 8.21 2nzyA1 ASN 221 HA -0.19 0.31 0.70 -0.75 4.76 4.83 2nzyA1 ASN 221 HB2 -0.03 -0.02 0.09 -0.04 2.88 2.89 2nzyA1 ASN 221 HB3 -0.08 0.02 0.03 -0.04 2.79 2.71 2nzyA1 ASN 221 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.91 2nzyA1 ASN 221 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 2nzyA1 VAL 222 H -0.28 0.46 0.30 -0.55 8.24 8.17 2nzyA1 VAL 222 HA 0.02 0.01 0.33 -0.75 4.13 3.73 2nzyA1 VAL 222 HB -0.61 0.06 0.15 -0.04 2.12 1.68 2nzyA1 VAL 222 HG13 -0.15 0.00 -0.18 -0.04 0.97 0.60 2nzyA1 VAL 222 HG23 -0.07 -0.04 -0.10 -0.04 0.95 0.70 2nzyA1 LYS 223 H 0.02 0.10 0.17 -0.55 8.42 8.15 2nzyA1 LYS 223 HA -0.02 0.20 0.77 -0.75 4.32 4.52 2nzyA1 LYS 223 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.89 2nzyA1 LYS 223 HB3 -0.01 0.06 0.09 -0.04 1.79 1.89 2nzyA1 LYS 223 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.48 2nzyA1 LYS 223 HG3 -0.03 0.02 -0.19 -0.04 1.46 1.22 2nzyA1 LYS 223 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 2nzyA1 LYS 223 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 2nzyA1 LYS 223 HE2 -0.07 0.02 -0.00 -0.04 2.99 2.90 2nzyA1 LYS 223 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 2nzyA1 ASN 224 H 0.01 0.10 -0.01 -0.55 8.53 8.09 2nzyA1 ASN 224 HA 0.02 0.25 1.04 -0.75 4.76 5.32 2nzyA1 ASN 224 HB2 -0.08 0.10 0.01 -0.04 2.88 2.87 2nzyA1 ASN 224 HB3 -0.03 0.02 0.22 -0.04 2.79 2.96 2nzyA1 ASN 224 HD21 -1.09 0.02 -0.10 -0.04 7.03 5.82 2nzyA1 ASN 224 HD22 -0.50 0.13 0.01 -0.04 7.74 7.34 2nzyA1 LYS 225 H 0.05 0.29 -0.09 -0.55 8.42 8.12 2nzyA1 LYS 225 HA 0.14 0.06 0.24 -0.75 4.32 4.01 2nzyA1 LYS 225 HB2 0.03 0.05 -0.01 -0.04 1.87 1.89 2nzyA1 LYS 225 HB3 0.05 -0.00 0.05 -0.04 1.79 1.84 2nzyA1 LYS 225 HG2 0.09 0.07 -0.33 -0.04 1.46 1.24 2nzyA1 LYS 225 HG3 0.09 -0.03 -0.06 -0.04 1.46 1.43 2nzyA1 LYS 225 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 2nzyA1 LYS 225 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 2nzyA1 LYS 225 HE2 0.04 0.05 -0.14 -0.04 2.99 2.90 2nzyA1 LYS 225 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 2nzyA1 ASN 226 H 0.15 0.08 -0.19 -0.55 8.53 8.02 2nzyA1 ASN 226 HA 0.16 0.15 0.34 -0.75 4.76 4.66 2nzyA1 ASN 226 HB2 0.24 -0.06 0.02 -0.04 2.88 3.04 2nzyA1 ASN 226 HB3 0.28 0.15 -0.09 -0.04 2.79 3.08 2nzyA1 ASN 226 HD21 0.10 -0.09 -0.04 -0.04 7.03 6.96 2nzyA1 ASN 226 HD22 0.14 0.04 -0.18 -0.04 7.74 7.70 2nzyA1 GLU 227 H 0.20 0.00 -0.29 -0.55 8.60 7.97 2nzyA1 GLU 227 HA 0.14 0.06 0.38 -0.75 4.29 4.11 2nzyA1 GLU 227 HB2 -0.06 0.09 0.17 -0.04 2.09 2.25 2nzyA1 GLU 227 HB3 0.05 -0.01 0.17 -0.04 1.99 2.15 2nzyA1 GLU 227 HG2 -0.05 0.13 0.10 -0.04 2.34 2.47 2nzyA1 GLU 227 HG3 0.06 0.00 -0.14 -0.04 2.34 2.22 2nzyA1 PHE 228 H 0.26 0.47 -0.16 -0.55 8.34 8.36 2nzyA1 PHE 228 HA 0.11 0.04 0.32 -0.75 4.62 4.35 2nzyA1 PHE 228 HB2 0.06 -0.08 0.06 -0.04 3.15 3.16 2nzyA1 PHE 228 HB3 0.05 0.04 0.12 -0.04 3.06 3.23 2nzyA1 PHE 228 HD2 0.08 0.00 -0.05 -0.04 7.28 7.27 2nzyA1 PHE 228 HE2 0.04 -0.07 -0.08 -0.04 7.38 7.22 2nzyA1 PHE 228 HZ -0.16 0.02 -0.23 -0.04 7.32 6.91 2nzyA1 LEU 229 H 0.15 0.62 -0.05 -0.55 8.37 8.54 2nzyA1 LEU 229 HA -0.21 -0.05 0.24 -0.75 4.35 3.58 2nzyA1 LEU 229 HB2 0.06 0.13 -0.09 -0.04 1.64 1.70 2nzyA1 LEU 229 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.54 2nzyA1 LEU 229 HG 0.10 0.09 -0.13 -0.04 1.64 1.66 2nzyA1 LEU 229 HD13 0.04 0.00 -0.26 -0.04 0.93 0.67 2nzyA1 LEU 229 HD23 0.10 -0.06 -0.09 -0.04 0.89 0.79 2nzyA1 SER 230 H 0.07 0.32 -0.41 -0.55 8.46 7.89 2nzyA1 SER 230 HA 0.06 0.39 0.40 -0.75 4.49 4.59 2nzyA1 SER 230 HB2 0.03 0.03 0.04 -0.04 3.95 4.01 2nzyA1 SER 230 HB3 0.05 -0.04 0.13 -0.04 3.93 4.04 2nzyA1 GLN 231 H -0.02 0.35 -0.61 -0.55 8.47 7.64 2nzyA1 GLN 231 HA -0.15 0.19 0.69 -0.75 4.36 4.34 2nzyA1 GLN 231 HB2 -0.25 0.10 0.09 -0.04 2.15 2.05 2nzyA1 GLN 231 HB3 -0.36 -0.13 0.17 -0.04 2.02 1.67 2nzyA1 GLN 231 HG2 -0.06 -0.01 -0.09 -0.04 2.40 2.21 2nzyA1 GLN 231 HG3 0.00 0.22 -0.03 -0.04 2.39 2.54 2nzyA1 GLN 231 HE21 0.04 -0.06 -0.01 -0.04 6.97 6.89 2nzyA1 GLN 231 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2nzyA1 TYR 232 H 0.04 0.57 -0.35 -0.55 8.29 8.01 2nzyA1 TYR 232 HA -0.03 0.13 0.68 -0.75 4.56 4.59 2nzyA1 TYR 232 HB2 -0.14 0.04 -0.09 -0.04 3.06 2.83 2nzyA1 TYR 232 HB3 -0.08 0.03 -0.53 -0.04 2.98 2.37 2nzyA1 TYR 232 HD2 -0.22 -0.02 -0.33 -0.04 7.15 6.54 2nzyA1 TYR 232 HE2 -0.40 -0.03 -0.08 -0.04 6.85 6.30 2nzyA1 LYS 233 H 0.13 0.60 0.21 -0.55 8.42 8.81 2nzyA1 LYS 233 HA 0.03 0.16 0.54 -0.75 4.32 4.29 2nzyA1 LYS 233 HB2 0.12 -0.00 0.23 -0.04 1.87 2.18 2nzyA1 LYS 233 HB3 -0.43 -0.11 0.11 -0.04 1.79 1.32 2nzyA1 LYS 233 HG2 -0.16 0.12 0.08 -0.04 1.46 1.45 2nzyA1 LYS 233 HG3 0.05 0.30 0.07 -0.04 1.46 1.84 2nzyA1 LYS 233 HD2 0.09 0.08 0.10 -0.04 1.69 1.93 2nzyA1 LYS 233 HD3 0.48 -0.10 0.09 -0.04 1.68 2.11 2nzyA1 LYS 233 HE2 -0.71 -0.05 0.05 -0.04 2.99 2.23 2nzyA1 LYS 233 HE3 -0.57 -0.06 0.09 -0.04 2.99 2.40 2nzyA1 PHE 234 H 0.12 0.49 0.18 -0.55 8.34 8.58 2nzyA1 PHE 234 HA 0.01 0.20 0.99 -0.75 4.62 5.07 2nzyA1 PHE 234 HB2 -0.43 -0.07 -0.05 -0.04 3.15 2.56 2nzyA1 PHE 234 HB3 -0.11 -0.05 -0.03 -0.04 3.06 2.83 2nzyA1 PHE 234 HD2 -0.07 0.07 -0.08 -0.04 7.28 7.16 2nzyA1 PHE 234 HE2 0.20 -0.02 -0.06 -0.04 7.38 7.46 2nzyA1 PHE 234 HZ 0.33 -0.06 -0.31 -0.04 7.32 7.25 2nzyA1 ASN 235 H 0.12 0.73 0.15 -0.55 8.53 8.98 2nzyA1 ASN 235 HA 0.00 0.10 0.92 -0.75 4.76 5.03 2nzyA1 ASN 235 HB2 0.02 0.13 -0.17 -0.04 2.88 2.82 2nzyA1 ASN 235 HB3 0.03 -0.02 -0.10 -0.04 2.79 2.66 2nzyA1 ASN 235 HD21 0.05 -0.11 -0.18 -0.04 7.03 6.75 2nzyA1 ASN 235 HD22 0.02 0.02 -0.11 -0.04 7.74 7.62 2nzyA1 LEU 236 H 0.07 0.68 0.20 -0.55 8.37 8.78 2nzyA1 LEU 236 HA 0.10 0.06 0.59 -0.75 4.35 4.34 2nzyA1 LEU 236 HB2 0.06 0.11 0.09 -0.04 1.64 1.86 2nzyA1 LEU 236 HB3 0.36 -0.08 0.29 -0.04 1.64 2.17 2nzyA1 LEU 236 HG -0.17 0.00 -0.05 -0.04 1.64 1.37 2nzyA1 LEU 236 HD13 -0.15 -0.02 -0.17 -0.04 0.93 0.56 2nzyA1 LEU 236 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2nzyA1 CYS 237 H 0.25 0.80 0.33 -0.55 8.50 9.33 2nzyA1 CYS 237 HA 0.17 0.08 0.59 -0.75 4.58 4.66 2nzyA1 CYS 237 HB2 0.14 0.10 -0.03 -0.04 2.97 3.14 2nzyA1 CYS 237 HB3 0.21 -0.14 0.04 -0.04 2.97 3.04 2nzyA1 PHE 238 H 0.39 0.24 -0.04 -0.55 8.34 8.38 2nzyA1 PHE 238 HA -0.03 0.21 1.13 -0.75 4.62 5.17 2nzyA1 PHE 238 HB2 0.14 -0.02 0.04 -0.04 3.15 3.26 2nzyA1 PHE 238 HB3 0.23 0.12 -0.07 -0.04 3.06 3.31 2nzyA1 PHE 238 HD2 -0.13 -0.07 -0.36 -0.04 7.28 6.67 2nzyA1 PHE 238 HE2 -0.63 0.04 -0.27 -0.04 7.38 6.48 2nzyA1 PHE 238 HZ -1.77 0.01 -0.17 -0.04 7.32 5.34 2nzyA1 GLU 239 H -0.02 0.50 0.36 -0.55 8.60 8.90 2nzyA1 GLU 239 HA 0.08 0.01 0.60 -0.75 4.29 4.22 2nzyA1 GLU 239 HB2 -0.02 0.10 0.18 -0.04 2.09 2.31 2nzyA1 GLU 239 HB3 0.05 -0.07 0.23 -0.04 1.99 2.16 2nzyA1 GLU 239 HG2 -0.26 0.22 0.31 -0.04 2.34 2.57 2nzyA1 GLU 239 HG3 -0.16 0.05 0.26 -0.04 2.34 2.45 2nzyA1 ASN 240 H 0.21 0.09 0.19 -0.55 8.53 8.47 2nzyA1 ASN 240 HA 0.25 0.12 0.52 -0.75 4.76 4.91 2nzyA1 ASN 240 HB2 0.14 0.16 0.19 -0.04 2.88 3.34 2nzyA1 ASN 240 HB3 0.14 -0.04 0.14 -0.04 2.79 2.99 2nzyA1 ASN 240 HD21 0.19 -0.01 0.01 -0.04 7.03 7.17 2nzyA1 ASN 240 HD22 0.25 -0.10 0.16 -0.04 7.74 8.01 2nzyA1 THR 241 H 0.26 0.16 -0.05 -0.55 8.28 8.09 2nzyA1 THR 241 HA 0.30 0.15 0.65 -0.75 4.39 4.73 2nzyA1 THR 241 HB 0.07 0.03 0.13 -0.04 4.32 4.51 2nzyA1 THR 241 HG23 0.09 -0.00 -0.13 -0.04 1.22 1.13 2nzyA1 GLN 242 H 0.15 0.15 0.15 -0.55 8.47 8.37 2nzyA1 GLN 242 HA -0.39 0.18 0.76 -0.75 4.36 4.16 2nzyA1 GLN 242 HB2 -0.12 -0.02 0.08 -0.04 2.15 2.04 2nzyA1 GLN 242 HB3 0.09 -0.01 0.14 -0.04 2.02 2.20 2nzyA1 GLN 242 HG2 -0.06 -0.07 -0.23 -0.04 2.40 2.00 2nzyA1 GLN 242 HG3 -0.38 0.31 0.20 -0.04 2.39 2.47 2nzyA1 GLN 242 HE21 0.15 0.04 -0.01 -0.04 6.97 7.11 2nzyA1 GLN 242 HE22 0.14 -0.05 -0.04 -0.04 7.69 7.70 2nzyA1 GLY 243 H -0.18 0.37 0.09 -0.55 8.43 8.16 2nzyA1 GLY 243 HA2 0.11 0.09 0.50 -0.51 4.01 4.20 2nzyA1 GLY 243 HA3 -0.08 0.06 0.23 -0.51 4.01 3.71 2nzyA1 TYR 244 H 0.44 0.23 0.11 -0.55 8.29 8.52 2nzyA1 TYR 244 HA 0.04 -0.08 0.67 -0.75 4.56 4.43 2nzyA1 TYR 244 HB2 0.09 0.04 0.20 -0.04 3.06 3.34 2nzyA1 TYR 244 HB3 0.07 0.07 0.04 -0.04 2.98 3.13 2nzyA1 TYR 244 HD2 0.01 -0.01 0.03 -0.04 7.15 7.14 2nzyA1 TYR 244 HE2 -0.01 0.06 -0.03 -0.04 6.85 6.83 2nzyA1 GLY 245 H 0.10 0.01 0.22 -0.55 8.43 8.22 2nzyA1 GLY 245 HA2 0.23 -0.01 0.29 -0.51 4.01 4.01 2nzyA1 GLY 245 HA3 0.37 0.42 0.62 -0.51 4.01 4.91 2nzyA1 TYR 246 H 0.20 0.43 -0.38 -0.55 8.29 8.00 2nzyA1 TYR 246 HA -0.16 0.14 0.61 -0.75 4.56 4.40 2nzyA1 TYR 246 HB2 -1.01 -0.01 -0.16 -0.04 3.06 1.84 2nzyA1 TYR 246 HB3 -0.30 0.05 0.12 -0.04 2.98 2.81 2nzyA1 TYR 246 HD2 -0.54 0.07 -0.05 -0.04 7.15 6.59 2nzyA1 TYR 246 HE2 -0.08 0.07 -0.09 -0.04 6.85 6.70 2nzyA1 VAL 247 H 0.12 0.47 0.08 -0.55 8.24 8.36 2nzyA1 VAL 247 HA 0.03 0.08 0.86 -0.75 4.13 4.35 2nzyA1 VAL 247 HB 0.48 0.03 0.17 -0.04 2.12 2.76 2nzyA1 VAL 247 HG13 0.18 0.04 -0.08 -0.04 0.97 1.07 2nzyA1 VAL 247 HG23 0.15 -0.01 -0.19 -0.04 0.95 0.87 2nzyA1 THR 248 H -0.12 0.13 0.07 -0.55 8.28 7.81 2nzyA1 THR 248 HA -0.00 0.14 0.74 -0.75 4.39 4.51 2nzyA1 THR 248 HB -0.05 -0.14 0.23 -0.04 4.32 4.32 2nzyA1 THR 248 HG23 -0.50 0.05 -0.06 -0.04 1.22 0.66 2nzyA1 GLU 249 H 0.02 0.19 0.09 -0.55 8.60 8.35 2nzyA1 GLU 249 HA 0.08 0.13 0.38 -0.75 4.29 4.13 2nzyA1 GLU 249 HB2 0.01 0.08 0.06 -0.04 2.09 2.19 2nzyA1 GLU 249 HB3 0.03 0.03 0.07 -0.04 1.99 2.08 2nzyA1 GLU 249 HG2 -0.00 0.05 -0.26 -0.04 2.34 2.08 2nzyA1 GLU 249 HG3 -0.02 0.08 -0.03 -0.04 2.34 2.33 2nzyA1 LYS 250 H 0.01 0.01 -0.25 -0.55 8.42 7.64 2nzyA1 LYS 250 HA 0.00 0.09 0.25 -0.75 4.32 3.91 2nzyA1 LYS 250 HB2 0.06 -0.05 -0.07 -0.04 1.87 1.77 2nzyA1 LYS 250 HB3 0.05 0.11 -0.10 -0.04 1.79 1.81 2nzyA1 LYS 250 HG2 0.02 0.09 0.01 -0.04 1.46 1.53 2nzyA1 LYS 250 HG3 0.01 -0.18 0.04 -0.04 1.46 1.28 2nzyA1 LYS 250 HD2 0.03 -0.12 -0.13 -0.04 1.69 1.43 2nzyA1 LYS 250 HD3 0.08 0.21 -0.18 -0.04 1.68 1.75 2nzyA1 LYS 250 HE2 0.08 -0.03 0.13 -0.04 2.99 3.13 2nzyA1 LYS 250 HE3 0.04 0.06 0.05 -0.04 2.99 3.10 2nzyA1 ILE 251 H -0.04 0.12 -0.23 -0.55 8.25 7.55 2nzyA1 ILE 251 HA -0.22 0.11 0.35 -0.75 4.18 3.67 2nzyA1 ILE 251 HB -0.35 -0.07 0.02 -0.04 1.89 1.45 2nzyA1 ILE 251 HG12 -1.11 0.08 -0.05 -0.04 1.49 0.38 2nzyA1 ILE 251 HG13 -0.63 0.00 0.02 -0.04 1.21 0.57 2nzyA1 ILE 251 HG23 -0.61 0.03 -0.15 -0.04 0.93 0.16 2nzyA1 ILE 251 HD13 -1.45 0.01 -0.11 -0.04 0.88 -0.70 2nzyA1 ILE 252 H -0.06 0.15 -0.30 -0.55 8.25 7.49 2nzyA1 ILE 252 HA 0.14 0.12 0.37 -0.75 4.18 4.06 2nzyA1 ILE 252 HB 0.04 0.10 0.08 -0.04 1.89 2.07 2nzyA1 ILE 252 HG12 0.10 -0.05 0.05 -0.04 1.49 1.55 2nzyA1 ILE 252 HG13 0.19 0.06 0.08 -0.04 1.21 1.50 2nzyA1 ILE 252 HG23 0.14 -0.00 -0.15 -0.04 0.93 0.87 2nzyA1 ILE 252 HD13 0.17 0.01 -0.08 -0.04 0.88 0.94 2nzyA1 ASP 253 H -0.01 0.35 -0.21 -0.55 8.40 7.98 2nzyA1 ASP 253 HA 0.04 0.03 0.36 -0.75 4.63 4.31 2nzyA1 ASP 253 HB2 0.01 0.14 0.03 -0.04 2.71 2.86 2nzyA1 ASP 253 HB3 0.04 -0.02 -0.08 -0.04 2.70 2.60 2nzyA1 ALA 254 H -0.07 0.24 -0.38 -0.55 8.40 7.65 2nzyA1 ALA 254 HA -0.00 0.04 0.27 -0.75 4.34 3.90 2nzyA1 ALA 254 HB3 -0.18 0.05 -0.02 -0.04 1.41 1.21 2nzyA1 TYR 255 H -0.16 0.34 -0.04 -0.55 8.29 7.88 2nzyA1 TYR 255 HA 0.05 0.24 0.39 -0.75 4.56 4.49 2nzyA1 TYR 255 HB2 0.17 -0.05 0.12 -0.04 3.06 3.26 2nzyA1 TYR 255 HB3 0.26 -0.02 -0.05 -0.04 2.98 3.13 2nzyA1 TYR 255 HD2 -0.14 0.02 -0.03 -0.04 7.15 6.96 2nzyA1 TYR 255 HE2 -0.68 0.05 -0.06 -0.04 6.85 6.12 2nzyA1 PHE 256 H 0.23 0.45 -0.36 -0.55 8.34 8.10 2nzyA1 PHE 256 HA -0.69 -0.00 0.40 -0.75 4.62 3.56 2nzyA1 PHE 256 HB2 -0.44 0.02 0.05 -0.04 3.15 2.74 2nzyA1 PHE 256 HB3 -0.16 0.04 0.04 -0.04 3.06 2.94 2nzyA1 PHE 256 HD2 -1.50 -0.02 -0.10 -0.04 7.28 5.62 2nzyA1 PHE 256 HE2 -0.21 -0.03 -0.10 -0.04 7.38 7.00 2nzyA1 PHE 256 HZ 0.07 0.00 -0.09 -0.04 7.32 7.26 2nzyA1 SER 257 H 0.13 0.42 -0.30 -0.55 8.46 8.16 2nzyA1 SER 257 HA 0.01 0.04 0.59 -0.75 4.49 4.38 2nzyA1 SER 257 HB2 0.08 0.07 -0.01 -0.04 3.95 4.05 2nzyA1 SER 257 HB3 0.08 -0.03 -0.05 -0.04 3.93 3.90 2nzyA1 HIS 258 H 0.17 0.27 -0.57 -0.55 8.41 7.73 2nzyA1 HIS 258 HA 0.12 0.08 0.31 -0.75 4.63 4.39 2nzyA1 HIS 258 HB2 0.05 -0.12 -0.47 -0.04 3.26 2.68 2nzyA1 HIS 258 HB3 0.04 0.18 0.16 -0.04 3.20 3.53 2nzyA1 HIS 258 HD2 0.07 -0.01 0.08 -0.04 6.97 7.07 2nzyA1 HIS 258 HE1 0.18 -0.07 0.08 -0.04 7.75 7.90 2nzyA1 THR 259 H 0.04 0.31 -0.17 -0.55 8.28 7.91 2nzyA1 THR 259 HA -0.03 0.29 0.81 -0.75 4.39 4.70 2nzyA1 THR 259 HB 0.04 0.29 -0.22 -0.04 4.32 4.40 2nzyA1 THR 259 HG23 0.02 -0.09 -0.30 -0.04 1.22 0.81 2nzyA1 ILE 260 H -0.17 0.76 0.31 -0.55 8.25 8.61 2nzyA1 ILE 260 HA -0.06 0.27 0.68 -0.75 4.18 4.31 2nzyA1 ILE 260 HB -0.32 0.05 0.18 -0.04 1.89 1.76 2nzyA1 ILE 260 HG12 -0.17 0.10 -0.11 -0.04 1.49 1.27 2nzyA1 ILE 260 HG13 -0.48 0.08 -0.01 -0.04 1.21 0.75 2nzyA1 ILE 260 HG23 0.28 -0.05 -0.26 -0.04 0.93 0.86 2nzyA1 ILE 260 HD13 -0.50 -0.01 -0.01 -0.04 0.88 0.32 2nzyA1 PRO 261 HA 0.05 0.08 0.55 -0.51 4.44 4.61 2nzyA1 PRO 261 HB2 -0.05 -0.10 0.00 -0.04 2.28 2.09 2nzyA1 PRO 261 HB3 -0.20 -0.07 0.06 -0.04 2.02 1.77 2nzyA1 PRO 261 HG2 -0.74 0.03 0.07 -0.04 2.03 1.35 2nzyA1 PRO 261 HG3 -0.61 0.05 0.05 -0.04 2.03 1.48 2nzyA1 PRO 261 HD2 0.12 0.02 0.34 -0.04 3.68 4.12 2nzyA1 PRO 261 HD3 -0.07 0.39 0.33 -0.04 3.65 4.27 2nzyA1 ILE 262 H 0.16 0.80 0.36 -0.55 8.25 9.02 2nzyA1 ILE 262 HA 0.24 0.12 0.81 -0.75 4.18 4.59 2nzyA1 ILE 262 HB 0.13 -0.03 0.18 -0.04 1.89 2.12 2nzyA1 ILE 262 HG12 0.07 -0.01 -0.05 -0.04 1.49 1.46 2nzyA1 ILE 262 HG13 0.24 0.11 -0.27 -0.04 1.21 1.25 2nzyA1 ILE 262 HG23 0.14 -0.03 -0.11 -0.04 0.93 0.89 2nzyA1 ILE 262 HD13 -0.18 -0.01 -0.19 -0.04 0.88 0.46 2nzyA1 TYR 263 H 0.36 0.72 0.16 -0.55 8.29 8.98 2nzyA1 TYR 263 HA 0.02 0.31 0.95 -0.75 4.56 5.09 2nzyA1 TYR 263 HB2 -0.01 0.03 -0.13 -0.04 3.06 2.90 2nzyA1 TYR 263 HB3 0.34 0.04 -0.03 -0.04 2.98 3.30 2nzyA1 TYR 263 HD2 0.03 -0.00 -0.15 -0.04 7.15 6.99 2nzyA1 TYR 263 HE2 -0.09 -0.07 -0.04 -0.04 6.85 6.61 2nzyA1 TRP 264 H -1.11 0.56 0.32 -0.55 7.97 7.19 2nzyA1 TRP 264 HA -0.76 0.04 0.59 -0.75 4.62 3.74 2nzyA1 TRP 264 HB2 -1.61 0.08 -0.19 -0.04 3.23 1.47 2nzyA1 TRP 264 HB3 -2.87 -0.01 -0.05 -0.04 3.23 0.27 2nzyA1 TRP 264 HD1 -0.71 0.03 -0.13 -0.04 7.22 6.37 2nzyA1 TRP 264 HE1 -0.01 0.06 -0.08 -0.04 10.20 10.13 2nzyA1 TRP 264 HE3 -0.25 -0.03 -0.25 -0.04 7.59 7.02 2nzyA1 TRP 264 HZ2 0.09 0.03 -0.05 -0.04 7.44 7.48 2nzyA1 TRP 264 HZ3 0.09 0.11 -0.36 -0.04 7.13 6.93 2nzyA1 TRP 264 HH2 0.08 -0.06 -0.12 -0.04 7.19 7.06 2nzyA1 GLY 265 H -0.54 0.19 -0.09 -0.55 8.43 7.45 2nzyA1 GLY 265 HA2 -1.19 0.08 0.35 -0.51 4.01 2.73 2nzyA1 GLY 265 HA3 -0.51 0.12 0.72 -0.51 4.01 3.82 2nzyA1 SER 266 H 0.03 0.19 0.07 -0.55 8.46 8.20 2nzyA1 SER 266 HA -0.35 0.29 0.78 -0.75 4.49 4.46 2nzyA1 SER 266 HB2 0.01 0.13 -0.02 -0.04 3.95 4.03 2nzyA1 SER 266 HB3 0.07 0.05 0.04 -0.04 3.93 4.04 2nzyA1 PRO 267 HA -1.00 0.10 0.38 -0.51 4.44 3.41 2nzyA1 PRO 267 HB2 -0.79 0.04 -0.01 -0.04 2.28 1.48 2nzyA1 PRO 267 HB3 -0.37 0.12 0.10 -0.04 2.02 1.83 2nzyA1 PRO 267 HG2 -0.67 0.07 0.04 -0.04 2.03 1.44 2nzyA1 PRO 267 HG3 -0.78 0.06 0.01 -0.04 2.03 1.27 2nzyA1 PRO 267 HD2 -1.46 0.03 0.11 -0.04 3.68 2.32 2nzyA1 PRO 267 HD3 -0.71 0.28 0.27 -0.04 3.65 3.46 2nzyA1 SER 268 H -0.30 -0.03 -0.48 -0.55 8.46 7.11 2nzyA1 SER 268 HA -0.05 0.30 0.85 -0.75 4.49 4.83 2nzyA1 SER 268 HB2 -0.01 0.06 0.16 -0.04 3.95 4.12 2nzyA1 SER 268 HB3 0.11 0.08 0.01 -0.04 3.93 4.09 2nzyA1 VAL 269 H -0.06 0.49 -0.30 -0.55 8.24 7.82 2nzyA1 VAL 269 HA 0.00 -0.01 0.35 -0.75 4.13 3.72 2nzyA1 VAL 269 HB 0.07 -0.04 0.12 -0.04 2.12 2.23 2nzyA1 VAL 269 HG13 0.33 0.04 -0.12 -0.04 0.97 1.18 2nzyA1 VAL 269 HG23 -0.54 0.01 -0.05 -0.04 0.95 0.33 2nzyA1 ALA 270 H 0.06 0.08 -0.51 -0.55 8.40 7.48 2nzyA1 ALA 270 HA 0.21 0.30 0.43 -0.75 4.34 4.52 2nzyA1 ALA 270 HB3 0.04 0.00 0.05 -0.04 1.41 1.47 2nzyA1 LYS 271 H -0.10 0.64 -0.24 -0.55 8.42 8.16 2nzyA1 LYS 271 HA -0.16 0.11 0.53 -0.75 4.32 4.04 2nzyA1 LYS 271 HB2 -0.50 0.02 0.11 -0.04 1.87 1.45 2nzyA1 LYS 271 HB3 -1.44 -0.04 0.02 -0.04 1.79 0.29 2nzyA1 LYS 271 HG2 -0.18 0.02 0.02 -0.04 1.46 1.28 2nzyA1 LYS 271 HG3 -0.15 -0.03 0.08 -0.04 1.46 1.32 2nzyA1 LYS 271 HD2 -0.21 -0.04 0.03 -0.04 1.69 1.43 2nzyA1 LYS 271 HD3 -0.28 0.01 0.01 -0.04 1.68 1.38 2nzyA1 LYS 271 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2nzyA1 LYS 271 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 2nzyA1 ASP 272 H -0.15 0.13 -0.14 -0.55 8.40 7.69 2nzyA1 ASP 272 HA -0.12 -0.04 0.57 -0.75 4.63 4.29 2nzyA1 ASP 272 HB2 -0.15 0.07 0.15 -0.04 2.71 2.75 2nzyA1 ASP 272 HB3 -0.88 -0.02 0.00 -0.04 2.70 1.77 2nzyA1 PHE 273 H -0.06 0.44 0.03 -0.55 8.34 8.20 2nzyA1 PHE 273 HA -0.13 0.19 1.06 -0.75 4.62 4.99 2nzyA1 PHE 273 HB2 -0.27 -0.10 -0.07 -0.04 3.15 2.66 2nzyA1 PHE 273 HB3 -0.04 0.23 -0.02 -0.04 3.06 3.19 2nzyA1 PHE 273 HD2 -0.33 0.08 -0.12 -0.04 7.28 6.87 2nzyA1 PHE 273 HE2 -0.44 -0.06 -0.10 -0.04 7.38 6.74 2nzyA1 PHE 273 HZ -0.94 -0.08 -0.11 -0.04 7.32 6.15 2nzyA1 ASN 274 H 0.09 0.71 0.15 -0.55 8.53 8.93 2nzyA1 ASN 274 HA 0.06 0.03 0.44 -0.75 4.76 4.53 2nzyA1 ASN 274 HB2 -0.02 0.11 -0.42 -0.04 2.88 2.51 2nzyA1 ASN 274 HB3 0.07 0.25 -0.04 -0.04 2.79 3.03 2nzyA1 ASN 274 HD21 0.03 -0.10 -0.06 -0.04 7.03 6.87 2nzyA1 ASN 274 HD22 0.03 0.57 -0.02 -0.04 7.74 8.27 2nzyA1 PRO 275 HA -0.39 0.06 0.36 -0.51 4.44 3.96 2nzyA1 PRO 275 HB2 -0.15 0.01 0.08 -0.04 2.28 2.18 2nzyA1 PRO 275 HB3 -0.07 -0.06 0.14 -0.04 2.02 1.99 2nzyA1 PRO 275 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 2nzyA1 PRO 275 HG3 -0.01 0.00 0.11 -0.04 2.03 2.09 2nzyA1 PRO 275 HD2 0.03 0.03 0.22 -0.04 3.68 3.91 2nzyA1 PRO 275 HD3 0.06 0.31 0.32 -0.04 3.65 4.29 2nzyA1 LYS 276 H 0.02 0.07 -0.41 -0.55 8.42 7.55 2nzyA1 LYS 276 HA 0.00 0.07 0.49 -0.75 4.32 4.12 2nzyA1 LYS 276 HB2 0.03 0.04 -0.00 -0.04 1.87 1.90 2nzyA1 LYS 276 HB3 0.04 0.05 0.06 -0.04 1.79 1.90 2nzyA1 LYS 276 HG2 0.01 -0.01 0.00 -0.04 1.46 1.43 2nzyA1 LYS 276 HG3 0.01 -0.07 0.00 -0.04 1.46 1.36 2nzyA1 LYS 276 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2nzyA1 LYS 276 HD3 0.03 0.04 0.00 -0.04 1.68 1.71 2nzyA1 LYS 276 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2nzyA1 LYS 276 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 2nzyA1 SER 277 H 0.15 0.47 -0.37 -0.55 8.46 8.16 2nzyA1 SER 277 HA 0.12 0.27 0.71 -0.75 4.49 4.84 2nzyA1 SER 277 HB2 0.27 0.08 0.00 -0.04 3.95 4.26 2nzyA1 SER 277 HB3 0.13 0.02 -0.20 -0.04 3.93 3.84 2nzyA1 PHE 278 H -0.04 0.37 -0.24 -0.55 8.34 7.88 2nzyA1 PHE 278 HA 0.09 0.15 0.49 -0.75 4.62 4.60 2nzyA1 PHE 278 HB2 -0.00 0.00 0.11 -0.04 3.15 3.22 2nzyA1 PHE 278 HB3 0.02 0.20 -0.34 -0.04 3.06 2.90 2nzyA1 PHE 278 HD2 0.13 0.12 -0.40 -0.04 7.28 7.09 2nzyA1 PHE 278 HE2 0.11 -0.02 -0.45 -0.04 7.38 6.98 2nzyA1 PHE 278 HZ 0.01 -0.13 -0.30 -0.04 7.32 6.85 2nzyA1 VAL 279 H 0.34 0.71 0.22 -0.55 8.24 8.96 2nzyA1 VAL 279 HA 0.24 0.14 0.74 -0.75 4.13 4.50 2nzyA1 VAL 279 HB 0.28 -0.01 0.29 -0.04 2.12 2.64 2nzyA1 VAL 279 HG13 0.36 -0.03 -0.16 -0.04 0.97 1.09 2nzyA1 VAL 279 HG23 0.31 0.03 -0.11 -0.04 0.95 1.14 2nzyA1 ASN 280 H -0.11 0.33 0.09 -0.55 8.53 8.29 2nzyA1 ASN 280 HA 0.41 0.13 0.70 -0.75 4.76 5.24 2nzyA1 ASN 280 HB2 -0.43 0.15 0.04 -0.04 2.88 2.60 2nzyA1 ASN 280 HB3 -0.11 0.02 0.22 -0.04 2.79 2.87 2nzyA1 ASN 280 HD21 0.16 -0.05 -0.04 -0.04 7.03 7.06 2nzyA1 ASN 280 HD22 0.03 0.12 -0.01 -0.04 7.74 7.85 2nzyA1 VAL 281 H 0.18 0.71 0.24 -0.55 8.24 8.82 2nzyA1 VAL 281 HA 0.44 0.04 0.28 -0.75 4.13 4.13 2nzyA1 VAL 281 HB -0.06 -0.02 0.05 -0.04 2.12 2.06 2nzyA1 VAL 281 HG13 0.18 -0.02 -0.09 -0.04 0.97 1.00 2nzyA1 VAL 281 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 2nzyA1 HIS 282 H 0.07 0.05 -0.42 -0.55 8.41 7.57 2nzyA1 HIS 282 HA 0.20 0.06 0.30 -0.75 4.63 4.44 2nzyA1 HIS 282 HB2 0.04 0.02 0.02 -0.04 3.26 3.30 2nzyA1 HIS 282 HB3 0.01 0.06 0.04 -0.04 3.20 3.27 2nzyA1 HIS 282 HD2 0.02 0.09 -0.14 -0.04 6.97 6.90 2nzyA1 HIS 282 HE1 -1.00 0.09 -0.09 -0.04 7.75 6.71 2nzyA1 ASP 283 H 0.01 0.40 -0.27 -0.55 8.40 7.99 2nzyA1 ASP 283 HA -0.12 0.04 0.35 -0.75 4.63 4.15 2nzyA1 ASP 283 HB2 -0.57 0.13 0.07 -0.04 2.71 2.29 2nzyA1 ASP 283 HB3 -0.47 -0.03 0.15 -0.04 2.70 2.31 2nzyA1 PHE 284 H 0.13 0.45 -0.57 -0.55 8.34 7.80 2nzyA1 PHE 284 HA 0.03 0.18 1.00 -0.75 4.62 5.08 2nzyA1 PHE 284 HB2 0.12 0.12 0.03 -0.04 3.15 3.38 2nzyA1 PHE 284 HB3 0.08 -0.21 0.03 -0.04 3.06 2.92 2nzyA1 PHE 284 HD2 0.04 -0.01 -0.09 -0.04 7.28 7.18 2nzyA1 PHE 284 HE2 -0.09 -0.01 -0.15 -0.04 7.38 7.09 2nzyA1 PHE 284 HZ -0.72 0.04 -0.06 -0.04 7.32 6.53 2nzyA1 LYS 285 H 0.20 0.12 0.15 -0.55 8.42 8.34 2nzyA1 LYS 285 HA 0.10 0.13 0.37 -0.75 4.32 4.17 2nzyA1 LYS 285 HB2 0.10 -0.06 0.07 -0.04 1.87 1.94 2nzyA1 LYS 285 HB3 0.07 0.02 0.10 -0.04 1.79 1.94 2nzyA1 LYS 285 HG2 0.06 0.06 0.03 -0.04 1.46 1.57 2nzyA1 LYS 285 HG3 0.09 -0.01 0.12 -0.04 1.46 1.62 2nzyA1 LYS 285 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 2nzyA1 LYS 285 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 2nzyA1 LYS 285 HE2 0.06 -0.01 0.02 -0.04 2.99 3.03 2nzyA1 LYS 285 HE3 0.06 -0.03 0.00 -0.04 2.99 2.98 2nzyA1 ASN 286 H 0.21 0.16 -0.17 -0.55 8.53 8.19 2nzyA1 ASN 286 HA 0.08 0.21 0.52 -0.75 4.76 4.81 2nzyA1 ASN 286 HB2 0.03 -0.07 0.15 -0.04 2.88 2.95 2nzyA1 ASN 286 HB3 0.05 0.25 -0.20 -0.04 2.79 2.85 2nzyA1 ASN 286 HD21 0.04 0.05 -0.07 -0.04 7.03 7.01 2nzyA1 ASN 286 HD22 0.03 0.10 -0.03 -0.04 7.74 7.80 2nzyA1 PHE 287 H 0.13 0.21 0.13 -0.55 8.34 8.26 2nzyA1 PHE 287 HA 0.19 0.14 0.42 -0.75 4.62 4.61 2nzyA1 PHE 287 HB2 0.01 -0.01 0.14 -0.04 3.15 3.25 2nzyA1 PHE 287 HB3 -0.05 0.07 -0.06 -0.04 3.06 2.99 2nzyA1 PHE 287 HD2 0.07 0.02 -0.09 -0.04 7.28 7.24 2nzyA1 PHE 287 HE2 -0.07 0.02 -0.10 -0.04 7.38 7.19 2nzyA1 PHE 287 HZ -0.21 -0.01 -0.06 -0.04 7.32 6.99 2nzyA1 ASP 288 H 0.13 0.11 -0.08 -0.55 8.40 8.01 2nzyA1 ASP 288 HA -0.01 0.13 0.34 -0.75 4.63 4.34 2nzyA1 ASP 288 HB2 0.04 -0.05 0.01 -0.04 2.71 2.67 2nzyA1 ASP 288 HB3 0.00 0.09 -0.03 -0.04 2.70 2.73 2nzyA1 GLU 289 H 0.07 0.08 -0.37 -0.55 8.60 7.82 2nzyA1 GLU 289 HA -0.02 0.12 0.44 -0.75 4.29 4.07 2nzyA1 GLU 289 HB2 0.15 -0.02 0.09 -0.04 2.09 2.27 2nzyA1 GLU 289 HB3 0.16 0.08 -0.01 -0.04 1.99 2.17 2nzyA1 GLU 289 HG2 0.06 0.06 0.00 -0.04 2.34 2.42 2nzyA1 GLU 289 HG3 0.09 -0.05 -0.00 -0.04 2.34 2.33 2nzyA1 ALA 290 H -0.10 0.31 -0.17 -0.55 8.40 7.89 2nzyA1 ALA 290 HA -1.54 0.07 0.43 -0.75 4.34 2.56 2nzyA1 ALA 290 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2nzyA1 ILE 291 H -0.06 0.63 -0.06 -0.55 8.25 8.21 2nzyA1 ILE 291 HA -0.06 0.04 0.34 -0.75 4.18 3.75 2nzyA1 ILE 291 HB -0.10 0.05 0.06 -0.04 1.89 1.86 2nzyA1 ILE 291 HG12 -0.34 -0.03 -0.06 -0.04 1.49 1.02 2nzyA1 ILE 291 HG13 -0.19 0.12 -0.15 -0.04 1.21 0.96 2nzyA1 ILE 291 HG23 -0.14 0.02 -0.13 -0.04 0.93 0.64 2nzyA1 ILE 291 HD13 -0.43 -0.00 -0.24 -0.04 0.88 0.17 2nzyA1 ASP 292 H -0.08 0.42 -0.34 -0.55 8.40 7.85 2nzyA1 ASP 292 HA -0.01 0.04 0.35 -0.75 4.63 4.25 2nzyA1 ASP 292 HB2 -0.03 0.14 0.20 -0.04 2.71 2.98 2nzyA1 ASP 292 HB3 0.03 -0.04 0.02 -0.04 2.70 2.66 2nzyA1 TYR 293 H -0.06 0.42 -0.18 -0.55 8.29 7.91 2nzyA1 TYR 293 HA 0.02 -0.02 0.38 -0.75 4.56 4.18 2nzyA1 TYR 293 HB2 -0.17 -0.01 0.11 -0.04 3.06 2.95 2nzyA1 TYR 293 HB3 -0.32 0.13 0.14 -0.04 2.98 2.89 2nzyA1 TYR 293 HD2 0.06 -0.03 -0.04 -0.04 7.15 7.10 2nzyA1 TYR 293 HE2 0.08 0.01 -0.05 -0.04 6.85 6.86 2nzyA1 ILE 294 H -0.02 0.50 -0.23 -0.55 8.25 7.96 2nzyA1 ILE 294 HA -0.19 0.01 0.36 -0.75 4.18 3.60 2nzyA1 ILE 294 HB -0.06 0.09 0.12 -0.04 1.89 2.00 2nzyA1 ILE 294 HG12 -0.10 -0.02 -0.06 -0.04 1.49 1.28 2nzyA1 ILE 294 HG13 0.03 0.03 -0.04 -0.04 1.21 1.18 2nzyA1 ILE 294 HG23 -0.30 -0.00 -0.17 -0.04 0.93 0.42 2nzyA1 ILE 294 HD13 0.12 -0.05 -0.20 -0.04 0.88 0.71 2nzyA1 LYS 295 H -0.02 0.60 -0.18 -0.55 8.42 8.26 2nzyA1 LYS 295 HA -0.02 0.05 0.39 -0.75 4.32 3.98 2nzyA1 LYS 295 HB2 0.02 0.14 0.22 -0.04 1.87 2.20 2nzyA1 LYS 295 HB3 0.00 -0.06 0.00 -0.04 1.79 1.70 2nzyA1 LYS 295 HG2 -0.13 -0.01 0.00 -0.04 1.46 1.29 2nzyA1 LYS 295 HG3 -0.07 0.03 -0.02 -0.04 1.46 1.36 2nzyA1 LYS 295 HD2 -0.09 0.01 0.02 -0.04 1.69 1.59 2nzyA1 LYS 295 HD3 -0.10 0.04 0.01 -0.04 1.68 1.58 2nzyA1 LYS 295 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2nzyA1 LYS 295 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.88 2nzyA1 TYR 296 H 0.15 0.61 -0.04 -0.55 8.29 8.46 2nzyA1 TYR 296 HA 0.13 -0.02 0.28 -0.75 4.56 4.20 2nzyA1 TYR 296 HB2 -0.00 -0.03 0.08 -0.04 3.06 3.07 2nzyA1 TYR 296 HB3 -0.06 0.13 0.18 -0.04 2.98 3.19 2nzyA1 TYR 296 HD2 -0.18 0.04 -0.11 -0.04 7.15 6.86 2nzyA1 TYR 296 HE2 -0.26 -0.02 -0.02 -0.04 6.85 6.51 2nzyA1 LEU 297 H 0.07 0.63 -0.13 -0.55 8.37 8.39 2nzyA1 LEU 297 HA 0.12 -0.07 0.36 -0.75 4.35 4.00 2nzyA1 LEU 297 HB2 0.23 0.11 0.05 -0.04 1.64 1.99 2nzyA1 LEU 297 HB3 0.40 -0.01 -0.06 -0.04 1.64 1.94 2nzyA1 LEU 297 HG -0.57 0.02 0.00 -0.04 1.64 1.05 2nzyA1 LEU 297 HD13 -0.05 -0.00 -0.12 -0.04 0.93 0.72 2nzyA1 LEU 297 HD23 0.12 -0.01 -0.15 -0.04 0.89 0.80 2nzyA1 HIS 298 H 0.27 0.50 -0.34 -0.55 8.41 8.30 2nzyA1 HIS 298 HA 0.29 0.06 0.52 -0.75 4.63 4.75 2nzyA1 HIS 298 HB2 0.27 0.02 0.11 -0.04 3.26 3.62 2nzyA1 HIS 298 HB3 -0.01 0.10 0.15 -0.04 3.20 3.40 2nzyA1 HIS 298 HD2 -0.36 -0.02 -0.01 -0.04 6.97 6.54 2nzyA1 HIS 298 HE1 0.14 0.09 0.05 -0.04 7.75 7.99 2nzyA1 THR 299 H 0.04 0.45 -0.39 -0.55 8.28 7.83 2nzyA1 THR 299 HA -0.24 0.18 0.95 -0.75 4.39 4.52 2nzyA1 THR 299 HB -0.23 -0.11 0.20 -0.04 4.32 4.14 2nzyA1 THR 299 HG23 -0.14 0.02 -0.09 -0.04 1.22 0.96 2nzyA1 HIS 300 H -0.01 0.36 -0.17 -0.55 8.41 8.05 2nzyA1 HIS 300 HA -0.17 0.14 0.88 -0.75 4.63 4.72 2nzyA1 HIS 300 HB2 -0.58 0.06 0.17 -0.04 3.26 2.87 2nzyA1 HIS 300 HB3 -0.27 -0.16 0.15 -0.04 3.20 2.88 2nzyA1 HIS 300 HD2 -0.15 -0.07 0.04 -0.04 6.97 6.74 2nzyA1 HIS 300 HE1 -0.08 -0.03 -0.03 -0.04 7.75 7.56 2nzyA1 LYS 301 H -0.08 0.23 -0.10 -0.55 8.42 7.92 2nzyA1 LYS 301 HA 0.02 0.15 0.32 -0.75 4.32 4.05 2nzyA1 LYS 301 HB2 0.01 0.04 0.00 -0.04 1.87 1.89 2nzyA1 LYS 301 HB3 -0.05 0.08 0.10 -0.04 1.79 1.88 2nzyA1 LYS 301 HG2 -0.04 0.02 0.07 -0.04 1.46 1.47 2nzyA1 LYS 301 HG3 0.02 -0.28 0.07 -0.04 1.46 1.23 2nzyA1 LYS 301 HD2 -0.02 0.04 0.01 -0.04 1.69 1.69 2nzyA1 LYS 301 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 2nzyA1 LYS 301 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.89 2nzyA1 LYS 301 HE3 0.02 0.04 -0.04 -0.04 2.99 2.96 2nzyA1 ASN 302 H 0.04 0.07 -0.16 -0.55 8.53 7.94 2nzyA1 ASN 302 HA 0.06 0.07 0.39 -0.75 4.76 4.53 2nzyA1 ASN 302 HB2 0.08 -0.04 0.07 -0.04 2.88 2.95 2nzyA1 ASN 302 HB3 0.07 0.04 -0.05 -0.04 2.79 2.82 2nzyA1 ASN 302 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 2nzyA1 ASN 302 HD22 0.06 0.00 0.00 -0.04 7.74 7.76 2nzyA1 ALA 303 H 0.11 0.20 -0.07 -0.55 8.40 8.09 2nzyA1 ALA 303 HA 0.13 0.01 0.47 -0.75 4.34 4.19 2nzyA1 ALA 303 HB3 0.22 0.03 0.12 -0.04 1.41 1.73 2nzyA1 TYR 304 H 0.18 0.40 -0.10 -0.55 8.29 8.22 2nzyA1 TYR 304 HA 0.00 -0.02 0.35 -0.75 4.56 4.13 2nzyA1 TYR 304 HB2 0.04 0.34 0.11 -0.04 3.06 3.51 2nzyA1 TYR 304 HB3 -0.04 0.02 0.16 -0.04 2.98 3.09 2nzyA1 TYR 304 HD2 -0.13 -0.06 -0.15 -0.04 7.15 6.77 2nzyA1 TYR 304 HE2 -0.72 0.00 -0.09 -0.04 6.85 5.99 2nzyA1 LEU 305 H 0.08 0.63 0.02 -0.55 8.37 8.55 2nzyA1 LEU 305 HA -0.53 0.07 0.44 -0.75 4.35 3.58 2nzyA1 LEU 305 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 2nzyA1 LEU 305 HB3 -0.21 -0.02 -0.01 -0.04 1.64 1.36 2nzyA1 LEU 305 HG 0.12 0.01 0.02 -0.04 1.64 1.75 2nzyA1 LEU 305 HD13 0.10 -0.04 -0.04 -0.04 0.93 0.90 2nzyA1 LEU 305 HD23 -0.12 0.01 0.01 -0.04 0.89 0.75 2nzyA1 ASP 306 H -0.02 0.54 -0.21 -0.55 8.40 8.16 2nzyA1 ASP 306 HA 0.05 -0.05 0.37 -0.75 4.63 4.24 2nzyA1 ASP 306 HB2 0.04 0.17 0.25 -0.04 2.71 3.13 2nzyA1 ASP 306 HB3 0.05 -0.07 -0.03 -0.04 2.70 2.61 2nzyA1 MET 307 H -0.06 0.42 -0.06 -0.55 8.47 8.22 2nzyA1 MET 307 HA 0.01 0.16 0.53 -0.75 4.52 4.46 2nzyA1 MET 307 HB2 0.02 -0.08 0.10 -0.04 2.15 2.15 2nzyA1 MET 307 HB3 -0.16 0.08 0.13 -0.04 2.03 2.04 2nzyA1 MET 307 HG2 0.00 0.10 -0.39 -0.04 2.63 2.30 2nzyA1 MET 307 HG3 0.07 0.09 -0.16 -0.04 2.56 2.53 2nzyA1 MET 307 HE3 0.23 -0.02 -0.16 -0.04 2.10 2.11 2nzyA1 LEU 308 H -0.44 0.54 0.03 -0.55 8.37 7.95 2nzyA1 LEU 308 HA -0.23 0.03 0.28 -0.75 4.35 3.68 2nzyA1 LEU 308 HB2 -0.76 -0.03 0.08 -0.04 1.64 0.88 2nzyA1 LEU 308 HB3 -0.78 -0.03 0.09 -0.04 1.64 0.88 2nzyA1 LEU 308 HG -0.32 0.01 -0.10 -0.04 1.64 1.20 2nzyA1 LEU 308 HD13 -0.41 0.02 -0.12 -0.04 0.93 0.38 2nzyA1 LEU 308 HD23 -0.18 -0.02 0.00 -0.04 0.89 0.64 2nzyA1 TYR 309 H -0.13 0.30 -0.68 -0.55 8.29 7.23 2nzyA1 TYR 309 HA -0.03 0.16 0.87 -0.75 4.56 4.81 2nzyA1 TYR 309 HB2 -0.00 0.11 0.08 -0.04 3.06 3.21 2nzyA1 TYR 309 HB3 0.01 -0.17 0.12 -0.04 2.98 2.89 2nzyA1 TYR 309 HD2 0.00 0.08 -0.15 -0.04 7.15 7.04 2nzyA1 TYR 309 HE2 0.10 -0.03 -0.01 -0.04 6.85 6.87 2nzyA1 GLU 310 H 0.05 0.50 -0.04 -0.55 8.60 8.57 2nzyA1 GLU 310 HA 0.05 -0.12 0.47 -0.75 4.29 3.93 2nzyA1 GLU 310 HB2 0.06 0.23 0.03 -0.04 2.09 2.37 2nzyA1 GLU 310 HB3 0.05 -0.05 -0.11 -0.04 1.99 1.83 2nzyA1 GLU 310 HG2 0.05 0.26 -0.03 -0.04 2.34 2.58 2nzyA1 GLU 310 HG3 0.05 -0.03 -0.29 -0.04 2.34 2.03 2nzyA1 ASN 311 H -0.00 -0.02 0.15 -0.55 8.53 8.11 2nzyA1 ASN 311 HA -0.08 0.15 0.59 -0.75 4.76 4.67 2nzyA1 ASN 311 HB2 -0.05 -0.02 0.15 -0.04 2.88 2.91 2nzyA1 ASN 311 HB3 -0.07 0.07 0.11 -0.04 2.79 2.86 2nzyA1 ASN 311 HD21 -0.12 -0.06 -0.02 -0.04 7.03 6.79 2nzyA1 ASN 311 HD22 -0.08 0.01 0.01 -0.04 7.74 7.64 2nzyA1 PRO 312 HA -0.23 0.13 0.46 -0.51 4.44 4.28 2nzyA1 PRO 312 HB2 -0.46 -0.13 0.08 -0.04 2.28 1.73 2nzyA1 PRO 312 HB3 -1.71 -0.04 0.08 -0.04 2.02 0.31 2nzyA1 PRO 312 HG2 -0.46 -0.09 0.13 -0.04 2.03 1.57 2nzyA1 PRO 312 HG3 -0.53 0.22 0.05 -0.04 2.03 1.73 2nzyA1 PRO 312 HD2 -0.24 -0.21 0.27 -0.04 3.68 3.46 2nzyA1 PRO 312 HD3 -0.14 0.53 0.38 -0.04 3.65 4.37 2nzyA1 LEU 313 H -0.21 0.07 -0.21 -0.55 8.37 7.48 2nzyA1 LEU 313 HA -0.24 0.11 0.71 -0.75 4.35 4.18 2nzyA1 LEU 313 HB2 -0.31 -0.06 0.01 -0.04 1.64 1.24 2nzyA1 LEU 313 HB3 -0.47 0.20 0.11 -0.04 1.64 1.43 2nzyA1 LEU 313 HG -0.31 -0.09 -0.04 -0.04 1.64 1.16 2nzyA1 LEU 313 HD13 -0.79 -0.01 -0.14 -0.04 0.93 -0.04 2nzyA1 LEU 313 HD23 -0.46 0.04 0.03 -0.04 0.89 0.46 2nzyA1 ASN 314 H -0.47 0.22 0.14 -0.55 8.53 7.88 2nzyA1 ASN 314 HA -0.14 0.07 0.53 -0.75 4.76 4.47 2nzyA1 ASN 314 HB2 -0.87 0.03 0.01 -0.04 2.88 2.01 2nzyA1 ASN 314 HB3 -0.08 0.00 0.03 -0.04 2.79 2.70 2nzyA1 ASN 314 HD21 0.01 0.09 -0.02 -0.04 7.03 7.07 2nzyA1 ASN 314 HD22 -0.01 -0.06 0.05 -0.04 7.74 7.68 2nzyA1 THR 315 H 0.01 0.17 0.17 -0.55 8.28 8.08 2nzyA1 THR 315 HA 0.04 0.33 0.94 -0.75 4.39 4.94 2nzyA1 THR 315 HB 0.04 -0.20 -0.41 -0.04 4.32 3.72 2nzyA1 THR 315 HG23 -0.03 0.02 -0.54 -0.04 1.22 0.63 2nzyA1 LEU 316 H 0.16 0.89 0.11 -0.55 8.37 8.98 2nzyA1 LEU 316 HA 0.08 0.10 0.79 -0.75 4.35 4.57 2nzyA1 LEU 316 HB2 -0.02 0.03 -0.10 -0.04 1.64 1.51 2nzyA1 LEU 316 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 2nzyA1 LEU 316 HG -0.01 0.01 -0.22 -0.04 1.64 1.38 2nzyA1 LEU 316 HD13 0.01 -0.05 0.09 -0.04 0.93 0.93 2nzyA1 LEU 316 HD23 -0.10 -0.00 -0.03 -0.04 0.89 0.71 2nzyA1 ASP 317 H 0.03 0.18 0.08 -0.55 8.40 8.14 2nzyA1 ASP 317 HA 0.02 0.04 0.32 -0.75 4.63 4.26 2nzyA1 ASP 317 HB2 0.01 0.17 0.07 -0.04 2.71 2.92 2nzyA1 ASP 317 HB3 0.01 0.02 0.19 -0.04 2.70 2.88 2nzyA1 GLY 318 H 0.03 0.04 -0.26 -0.55 8.43 7.69 2nzyA1 GLY 318 HA2 0.01 0.01 0.23 -0.51 4.01 3.75 2nzyA1 GLY 318 HA3 0.01 0.13 0.40 -0.51 4.01 4.04 2nzyA1 LYS 319 H 0.04 0.49 -0.71 -0.55 8.42 7.68 2nzyA1 LYS 319 HA 0.01 0.14 0.81 -0.75 4.32 4.52 2nzyA1 LYS 319 HB2 0.02 0.06 0.07 -0.04 1.87 1.99 2nzyA1 LYS 319 HB3 0.05 -0.01 0.03 -0.04 1.79 1.82 2nzyA1 LYS 319 HG2 0.01 -0.02 0.10 -0.04 1.46 1.51 2nzyA1 LYS 319 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 2nzyA1 LYS 319 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 2nzyA1 LYS 319 HD3 0.04 0.12 -0.02 -0.04 1.68 1.77 2nzyA1 LYS 319 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2nzyA1 LYS 319 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 2nzyA1 ALA 320 H -0.03 0.13 0.18 -0.55 8.40 8.13 2nzyA1 ALA 320 HA -0.11 0.26 0.59 -0.75 4.34 4.33 2nzyA1 ALA 320 HB3 -0.16 -0.01 0.04 -0.04 1.41 1.23 2nzyA1 TYR 321 H -0.46 0.58 0.25 -0.55 8.29 8.11 2nzyA1 TYR 321 HA -0.09 0.13 0.79 -0.75 4.56 4.64 2nzyA1 TYR 321 HB2 0.02 -0.00 0.02 -0.04 3.06 3.06 2nzyA1 TYR 321 HB3 -0.02 0.06 -0.23 -0.04 2.98 2.75 2nzyA1 TYR 321 HD2 0.03 0.11 -0.52 -0.04 7.15 6.72 2nzyA1 TYR 321 HE2 0.09 0.03 -0.32 -0.04 6.85 6.61 2nzyA1 PHE 322 H 0.28 0.17 0.15 -0.55 8.34 8.38 2nzyA1 PHE 322 HA -0.00 0.16 0.78 -0.75 4.62 4.81 2nzyA1 PHE 322 HB2 0.12 0.07 0.13 -0.04 3.15 3.43 2nzyA1 PHE 322 HB3 0.15 -0.01 0.09 -0.04 3.06 3.25 2nzyA1 PHE 322 HD2 0.17 0.02 0.03 -0.04 7.28 7.46 2nzyA1 PHE 322 HE2 0.20 0.05 -0.25 -0.04 7.38 7.33 2nzyA1 PHE 322 HZ 0.28 0.00 -0.08 -0.04 7.32 7.48 2nzyA1 TYR 323 H 0.33 0.17 0.19 -0.55 8.29 8.42 2nzyA1 TYR 323 HA 0.31 0.05 0.42 -0.75 4.56 4.58 2nzyA1 TYR 323 HB2 0.08 0.25 0.03 -0.04 3.06 3.39 2nzyA1 TYR 323 HB3 0.15 -0.07 0.08 -0.04 2.98 3.09 2nzyA1 TYR 323 HD2 0.16 0.03 -0.01 -0.04 7.15 7.28 2nzyA1 TYR 323 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.86 2nzyA1 GLN 324 H -0.25 0.14 0.18 -0.55 8.47 8.00 2nzyA1 GLN 324 HA -0.22 0.02 0.33 -0.75 4.36 3.73 2nzyA1 GLN 324 HB2 -0.27 0.14 -0.08 -0.04 2.15 1.89 2nzyA1 GLN 324 HB3 -0.20 0.02 0.18 -0.04 2.02 1.97 2nzyA1 GLN 324 HG2 -0.46 0.02 0.03 -0.04 2.40 1.94 2nzyA1 GLN 324 HG3 -1.65 -0.10 -0.15 -0.04 2.39 0.45 2nzyA1 GLN 324 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 2nzyA1 GLN 324 HE22 -0.21 0.05 -0.13 -0.04 7.69 7.36 2nzyA1 ASN 325 H 0.09 0.43 -0.30 -0.55 8.53 8.19 2nzyA1 ASN 325 HA 0.15 0.03 0.28 -0.75 4.76 4.47 2nzyA1 ASN 325 HB2 -0.01 0.11 -0.21 -0.04 2.88 2.73 2nzyA1 ASN 325 HB3 0.03 -0.02 0.15 -0.04 2.79 2.91 2nzyA1 ASN 325 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.88 2nzyA1 ASN 325 HD22 -0.03 0.02 -0.11 -0.04 7.74 7.57 2nzyA1 LEU 326 H 0.05 0.21 -0.34 -0.55 8.37 7.75 2nzyA1 LEU 326 HA -0.16 0.03 0.39 -0.75 4.35 3.85 2nzyA1 LEU 326 HB2 -0.14 0.12 0.09 -0.04 1.64 1.66 2nzyA1 LEU 326 HB3 -0.20 -0.10 0.06 -0.04 1.64 1.36 2nzyA1 LEU 326 HG -1.25 -0.03 -0.18 -0.04 1.64 0.14 2nzyA1 LEU 326 HD13 -0.31 0.02 0.12 -0.04 0.93 0.71 2nzyA1 LEU 326 HD23 -0.50 -0.02 0.02 -0.04 0.89 0.35 2nzyA1 SER 327 H -0.14 0.19 0.30 -0.55 8.46 8.26 2nzyA1 SER 327 HA 0.11 0.12 0.58 -0.75 4.49 4.54 2nzyA1 SER 327 HB2 0.08 0.17 0.30 -0.04 3.95 4.46 2nzyA1 SER 327 HB3 0.06 0.25 -0.35 -0.04 3.93 3.85 2nzyA1 PHE 328 H 0.35 0.84 0.29 -0.55 8.34 9.26 2nzyA1 PHE 328 HA 0.07 0.00 0.50 -0.75 4.62 4.44 2nzyA1 PHE 328 HB2 0.02 0.21 0.17 -0.04 3.15 3.51 2nzyA1 PHE 328 HB3 0.00 0.03 -0.07 -0.04 3.06 2.97 2nzyA1 PHE 328 HD2 0.10 -0.02 -0.04 -0.04 7.28 7.27 2nzyA1 PHE 328 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 2nzyA1 PHE 328 HZ 0.54 -0.02 -0.04 -0.04 7.32 7.76 2nzyA1 LYS 329 H 0.15 0.27 -0.07 -0.55 8.42 8.21 2nzyA1 LYS 329 HA 0.07 0.09 0.37 -0.75 4.32 4.09 2nzyA1 LYS 329 HB2 0.06 0.04 0.12 -0.04 1.87 2.04 2nzyA1 LYS 329 HB3 0.04 0.01 -0.08 -0.04 1.79 1.73 2nzyA1 LYS 329 HG2 0.03 -0.03 0.07 -0.04 1.46 1.49 2nzyA1 LYS 329 HG3 0.05 0.08 0.10 -0.04 1.46 1.65 2nzyA1 LYS 329 HD2 0.03 0.03 0.05 -0.04 1.69 1.76 2nzyA1 LYS 329 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2nzyA1 LYS 329 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2nzyA1 LYS 329 HE3 0.01 -0.07 0.04 -0.04 2.99 2.93 2nzyA1 LYS 330 H 0.05 0.13 -0.29 -0.55 8.42 7.75 2nzyA1 LYS 330 HA 0.03 0.07 0.43 -0.75 4.32 4.09 2nzyA1 LYS 330 HB2 -0.01 0.11 0.14 -0.04 1.87 2.07 2nzyA1 LYS 330 HB3 -0.04 -0.03 0.21 -0.04 1.79 1.89 2nzyA1 LYS 330 HG2 -0.07 -0.04 -0.13 -0.04 1.46 1.18 2nzyA1 LYS 330 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.44 2nzyA1 LYS 330 HD2 -0.05 0.18 -0.06 -0.04 1.69 1.71 2nzyA1 LYS 330 HD3 -0.11 -0.12 -0.02 -0.04 1.68 1.39 2nzyA1 LYS 330 HE2 -0.14 -0.07 0.03 -0.04 2.99 2.77 2nzyA1 LYS 330 HE3 -0.07 -0.04 0.03 -0.04 2.99 2.87 2nzyA1 ILE 331 H 0.04 0.47 -0.13 -0.55 8.25 8.09 2nzyA1 ILE 331 HA 0.08 0.03 0.47 -0.75 4.18 4.01 2nzyA1 ILE 331 HB 0.01 0.13 0.19 -0.04 1.89 2.17 2nzyA1 ILE 331 HG12 -0.07 -0.03 -0.01 -0.04 1.49 1.33 2nzyA1 ILE 331 HG13 -0.08 0.01 0.05 -0.04 1.21 1.14 2nzyA1 ILE 331 HG23 0.10 -0.02 -0.09 -0.04 0.93 0.88 2nzyA1 ILE 331 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.68 2nzyA1 LEU 332 H 0.08 0.66 -0.05 -0.55 8.37 8.51 2nzyA1 LEU 332 HA 0.16 0.03 0.36 -0.75 4.35 4.14 2nzyA1 LEU 332 HB2 0.05 0.05 0.09 -0.04 1.64 1.79 2nzyA1 LEU 332 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.60 2nzyA1 LEU 332 HG -0.03 -0.05 -0.04 -0.04 1.64 1.48 2nzyA1 LEU 332 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 2nzyA1 LEU 332 HD23 -0.02 0.05 -0.11 -0.04 0.89 0.78 2nzyA1 ALA 333 H 0.09 0.55 -0.21 -0.55 8.40 8.27 2nzyA1 ALA 333 HA 0.05 0.02 0.43 -0.75 4.34 4.08 2nzyA1 ALA 333 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 2nzyA1 PHE 334 H 0.20 0.47 -0.22 -0.55 8.34 8.23 2nzyA1 PHE 334 HA -0.10 0.02 0.40 -0.75 4.62 4.19 2nzyA1 PHE 334 HB2 -0.09 0.06 0.14 -0.04 3.15 3.22 2nzyA1 PHE 334 HB3 -0.09 0.15 0.16 -0.04 3.06 3.24 2nzyA1 PHE 334 HD2 -0.40 -0.01 -0.09 -0.04 7.28 6.74 2nzyA1 PHE 334 HE2 -0.23 -0.02 -0.31 -0.04 7.38 6.78 2nzyA1 PHE 334 HZ -0.02 0.01 -0.27 -0.04 7.32 7.00 2nzyA1 PHE 335 H 0.26 0.47 -0.18 -0.55 8.34 8.33 2nzyA1 PHE 335 HA -0.27 0.02 0.45 -0.75 4.62 4.06 2nzyA1 PHE 335 HB2 0.03 0.11 0.10 -0.04 3.15 3.35 2nzyA1 PHE 335 HB3 -0.05 -0.00 -0.04 -0.04 3.06 2.92 2nzyA1 PHE 335 HD2 0.01 0.13 -0.03 -0.04 7.28 7.35 2nzyA1 PHE 335 HE2 0.11 -0.04 -0.09 -0.04 7.38 7.32 2nzyA1 PHE 335 HZ 0.32 -0.06 -0.11 -0.04 7.32 7.43 2nzyA1 LYS 336 H 0.09 0.56 -0.18 -0.55 8.42 8.34 2nzyA1 LYS 336 HA 0.10 0.02 0.42 -0.75 4.32 4.10 2nzyA1 LYS 336 HB2 0.07 0.09 0.13 -0.04 1.87 2.12 2nzyA1 LYS 336 HB3 0.02 0.08 0.10 -0.04 1.79 1.95 2nzyA1 LYS 336 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.33 2nzyA1 LYS 336 HG3 0.05 -0.00 0.04 -0.04 1.46 1.51 2nzyA1 LYS 336 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 2nzyA1 LYS 336 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 2nzyA1 LYS 336 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2nzyA1 LYS 336 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2nzyA1 THR 337 H -0.11 0.50 -0.25 -0.55 8.28 7.88 2nzyA1 THR 337 HA -0.07 0.01 0.50 -0.75 4.39 4.07 2nzyA1 THR 337 HB -0.25 0.18 0.13 -0.04 4.32 4.35 2nzyA1 THR 337 HG23 -0.05 -0.04 -0.03 -0.04 1.22 1.06 2nzyA1 ILE 338 H -0.47 0.38 -0.12 -0.55 8.25 7.49 2nzyA1 ILE 338 HA -0.68 0.03 0.41 -0.75 4.18 3.18 2nzyA1 ILE 338 HB -0.57 0.04 0.19 -0.04 1.89 1.51 2nzyA1 ILE 338 HG12 -2.54 -0.01 -0.00 -0.04 1.49 -1.09 2nzyA1 ILE 338 HG13 -1.40 0.17 0.07 -0.04 1.21 0.01 2nzyA1 ILE 338 HG23 -0.50 -0.01 -0.22 -0.04 0.93 0.16 2nzyA1 ILE 338 HD13 -1.24 -0.04 -0.12 -0.04 0.88 -0.56 2nzyA1 LEU 339 H -0.16 0.54 -0.09 -0.55 8.37 8.11 2nzyA1 LEU 339 HA -0.07 0.03 0.37 -0.75 4.35 3.92 2nzyA1 LEU 339 HB2 -0.00 0.06 0.14 -0.04 1.64 1.80 2nzyA1 LEU 339 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 2nzyA1 LEU 339 HG -0.07 -0.03 0.06 -0.04 1.64 1.56 2nzyA1 LEU 339 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.62 2nzyA1 LEU 339 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2nzyA1 GLU 340 H -0.06 0.41 -0.30 -0.55 8.60 8.11 2nzyA1 GLU 340 HA -0.02 0.05 0.50 -0.75 4.29 4.06 2nzyA1 GLU 340 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 2nzyA1 GLU 340 HB3 -0.02 -0.13 0.11 -0.04 1.99 1.92 2nzyA1 GLU 340 HG2 0.00 -0.05 -0.03 -0.04 2.34 2.21 2nzyA1 GLU 340 HG3 -0.00 0.25 0.12 -0.04 2.34 2.67 2nzyA1 ASN 341 H -0.06 0.48 -0.32 -0.55 8.53 8.09 2nzyA1 ASN 341 HA -0.02 -0.07 0.74 -0.75 4.76 4.65 2nzyA1 ASN 341 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 2nzyA1 ASN 341 HB3 0.06 0.16 0.22 -0.04 2.79 3.19 2nzyA1 ASN 341 HD21 0.26 -0.08 -0.02 -0.04 7.03 7.16 2nzyA1 ASN 341 HD22 0.31 0.04 -0.02 -0.04 7.74 8.03 2nzyA1 ASP 342 H -0.04 0.07 0.18 -0.55 8.40 8.05 2nzyA1 ASP 342 HA -0.04 0.26 0.68 -0.75 4.63 4.78 2nzyA1 ASP 342 HB2 -0.05 -0.07 0.07 -0.04 2.71 2.62 2nzyA1 ASP 342 HB3 -0.05 -0.03 0.12 -0.04 2.70 2.70 2nzyA1 THR 343 H -0.13 -0.01 -0.13 -0.55 8.28 7.46 2nzyA1 THR 343 HA -0.23 -0.00 0.43 -0.75 4.39 3.84 2nzyA1 THR 343 HB -0.60 0.01 0.02 -0.04 4.32 3.71 2nzyA1 THR 343 HG23 -0.65 0.00 -0.26 -0.04 1.22 0.27 2nzyA1 ILE 344 H -0.26 0.09 0.20 -0.55 8.25 7.74 2nzyA1 ILE 344 HA -0.28 0.11 0.71 -0.75 4.18 3.98 2nzyA1 ILE 344 HB -0.24 -0.07 0.18 -0.04 1.89 1.72 2nzyA1 ILE 344 HG12 -0.15 0.06 -0.01 -0.04 1.49 1.34 2nzyA1 ILE 344 HG13 -0.15 0.07 0.07 -0.04 1.21 1.16 2nzyA1 ILE 344 HG23 -0.63 0.02 -0.13 -0.04 0.93 0.15 2nzyA1 ILE 344 HD13 -0.11 -0.01 0.03 -0.04 0.88 0.75 2nzyA1 TYR 345 H -0.17 0.12 0.18 -0.55 8.29 7.86 2nzyA1 TYR 345 HA -0.14 0.14 0.90 -0.75 4.56 4.70 2nzyA1 TYR 345 HB2 -0.23 0.01 0.14 -0.04 3.06 2.94 2nzyA1 TYR 345 HB3 -0.18 -0.02 0.06 -0.04 2.98 2.81 2nzyA1 TYR 345 HD2 -0.35 0.01 0.02 -0.04 7.15 6.78 2nzyA1 TYR 345 HE2 -0.14 -0.02 -0.04 -0.04 6.85 6.60 2nzyA1 HIS 346 H -0.11 -0.05 0.01 -0.55 8.41 7.71 2nzyA1 HIS 346 HA 0.03 0.17 0.20 -0.75 4.63 4.28 2nzyA1 HIS 346 HB2 -0.06 0.06 0.03 -0.04 3.26 3.26 2nzyA1 HIS 346 HB3 -0.03 -0.15 -0.19 -0.04 3.20 2.79 2nzyA1 HIS 346 HD2 -0.08 0.38 -0.32 -0.04 6.97 6.90 2nzyA1 HIS 346 HE1 -0.02 0.10 -0.27 -0.04 7.75 7.51 2nzyA1 ASP 347 H 0.11 0.75 0.32 -0.55 8.40 9.02 2nzyA1 ASP 347 HA 0.03 -0.03 0.37 -0.75 4.63 4.24 2nzyA1 ASP 347 HB2 0.04 -0.00 0.13 -0.04 2.71 2.84 2nzyA1 ASP 347 HB3 0.02 -0.06 -0.06 -0.04 2.70 2.56 2nzyA1 ASN 348 H -0.06 0.07 0.12 -0.55 8.53 8.11 2nzyA1 ASN 348 HA -0.12 0.21 0.77 -0.75 4.76 4.87 2nzyA1 ASN 348 HB2 -0.16 -0.01 0.13 -0.04 2.88 2.80 2nzyA1 ASN 348 HB3 -0.40 -0.05 0.17 -0.04 2.79 2.47 2nzyA1 ASN 348 HD21 -0.13 -0.03 0.02 -0.04 7.03 6.84 2nzyA1 ASN 348 HD22 -0.13 -0.05 0.02 -0.04 7.74 7.54 2nzyA1 PRO 349 HA -0.07 -0.02 0.22 -0.51 4.44 4.07 2nzyA1 PRO 349 HB2 -0.07 -0.07 -0.06 -0.04 2.28 2.04 2nzyA1 PRO 349 HB3 -0.06 0.03 0.04 -0.04 2.02 1.98 2nzyA1 PRO 349 HG2 -0.18 -0.01 -0.16 -0.04 2.03 1.64 2nzyA1 PRO 349 HG3 -0.08 0.01 -0.05 -0.04 2.03 1.86 2nzyA1 PRO 349 HD2 -0.27 0.07 0.01 -0.04 3.68 3.45 2nzyA1 PRO 349 HD3 -0.04 0.47 0.30 -0.04 3.65 4.34 2nzyA1 PHE 350 H -0.04 0.39 0.04 -0.55 8.34 8.18 2nzyA1 PHE 350 HA -0.25 0.03 0.44 -0.75 4.62 4.10 2nzyA1 PHE 350 HB2 -0.11 -0.03 -0.12 -0.04 3.15 2.85 2nzyA1 PHE 350 HB3 -0.85 -0.02 -0.03 -0.04 3.06 2.12 2nzyA1 PHE 350 HD2 0.03 -0.12 0.07 -0.04 7.28 7.22 2nzyA1 PHE 350 HE2 0.01 -0.07 0.02 -0.04 7.38 7.30 2nzyA1 PHE 350 HZ 0.01 -0.06 0.02 -0.04 7.32 7.24 2nzyA1 ILE 351 H -0.21 0.23 0.16 -0.55 8.25 7.88 2nzyA1 ILE 351 HA -0.14 0.12 0.89 -0.75 4.18 4.30 2nzyA1 ILE 351 HB -0.09 0.03 0.11 -0.04 1.89 1.90 2nzyA1 ILE 351 HG12 -0.05 -0.03 -0.14 -0.04 1.49 1.23 2nzyA1 ILE 351 HG13 -0.03 0.02 -0.01 -0.04 1.21 1.16 2nzyA1 ILE 351 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.80 2nzyA1 ILE 351 HD13 -0.01 0.05 0.03 -0.04 0.88 0.90 2nzyA1 PHE 352 H 0.09 0.11 0.03 -0.55 8.34 8.01 2nzyA1 PHE 352 HA 0.01 0.25 0.66 -0.75 4.62 4.79 2nzyA1 PHE 352 HB2 0.03 0.01 0.03 -0.04 3.15 3.17 2nzyA1 PHE 352 HB3 0.01 0.02 0.03 -0.04 3.06 3.08 2nzyA1 PHE 352 HD2 0.02 -0.01 -0.08 -0.04 7.28 7.17 2nzyA1 PHE 352 HE2 0.02 0.03 -0.08 -0.04 7.38 7.30 2nzyA1 PHE 352 HZ 0.17 0.06 -0.08 -0.04 7.32 7.43