============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 10 0.840 17.067 13.791 92.571 -99.200 -91.000 TYR 24 0.840 26.493 19.860 75.861 -99.200 -91.000 TYR 41 0.840 31.545 14.713 63.097 -99.200 -91.000 TRP 50 1.040 30.350 8.773 72.054 -99.200 -91.000 TRP6 50 1.020 30.178 11.053 72.502 -99.200 -91.000 PHE 64 1.000 21.180 11.521 68.951 -99.200 -91.000 TYR 79 0.840 12.814 29.057 66.406 -99.200 -91.000 PHE 84 1.000 10.008 12.325 62.602 -99.200 -91.000 HIS 96 0.900 14.092 23.332 65.310 -99.200 -91.000 TYR 99 0.840 16.545 21.447 67.247 -99.200 -91.000 TYR 100 0.840 13.018 15.608 58.581 -99.200 -91.000 TRP 103 1.040 15.601 11.732 61.939 -99.200 -91.000 TRP6 103 1.020 16.398 9.756 63.040 -99.200 -91.000 TYR 121 0.840 24.307 -7.067 73.909 -99.200 -91.000 TYR 124 0.840 20.935 -5.807 77.340 -99.200 -91.000 HIS 131 0.900 21.508 20.772 78.112 -99.200 -91.000 TYR 149 0.840 14.652 -1.569 67.232 -99.200 -91.000 TYR 155 0.840 14.810 8.352 81.273 -99.200 -91.000 PHE 157 1.000 17.893 14.997 81.438 -99.200 -91.000 PHE 167 1.000 7.623 14.453 67.008 -99.200 -91.000 TYR 170 0.840 3.920 8.292 66.471 -99.200 -91.000 PHE 175 1.000 8.356 7.322 73.315 -99.200 -91.000 TYR 185 0.840 8.843 12.982 75.590 -99.200 -91.000 PHE 186 1.000 10.464 8.728 82.584 -99.200 -91.000 HIS 190 0.900 17.716 24.262 86.861 -99.200 -91.000 TYR 205 0.840 7.918 24.524 66.110 -99.200 -91.000 HIS 207 0.900 8.001 21.605 75.210 -99.200 -91.000 TYR 212 0.840 8.715 13.276 85.294 -99.200 -91.000 TRP 213 1.040 9.807 23.780 86.822 -99.200 -91.000 TRP6 213 1.020 8.393 24.937 88.315 -99.200 -91.000 TYR 218 0.840 20.955 19.958 92.459 -99.200 -91.000 PHE 224 1.000 7.160 21.612 92.328 -99.200 -91.000 HIS 246 0.900 19.245 25.033 77.658 -99.200 -91.000 TYR 249 0.840 18.069 20.925 82.757 -99.200 -91.000 PHE 250 1.000 17.801 16.614 87.933 -99.200 -91.000 TRP 259 1.040 29.585 14.134 85.357 -99.200 -91.000 TRP6 259 1.020 29.247 16.165 84.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uzaA1 SER 2 HA 0.05 -0.06 0.23 -0.75 4.49 3.96 1uzaA1 SER 2 HB2 0.03 0.05 0.20 -0.04 3.95 4.19 1uzaA1 SER 2 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 1uzaA1 THR 3 H 0.12 0.60 0.29 -0.55 8.28 8.75 1uzaA1 THR 3 HA 0.12 0.12 0.60 -0.75 4.39 4.48 1uzaA1 THR 3 HB 0.05 0.07 0.05 -0.04 4.32 4.45 1uzaA1 THR 3 HG23 0.04 -0.01 -0.00 -0.04 1.22 1.21 1uzaA1 GLN 4 H 0.08 0.12 0.23 -0.55 8.47 8.36 1uzaA1 GLN 4 HA -0.63 0.03 0.59 -0.75 4.36 3.60 1uzaA1 GLN 4 HB2 0.03 -0.01 0.12 -0.04 2.15 2.26 1uzaA1 GLN 4 HB3 -0.03 -0.05 0.21 -0.04 2.02 2.12 1uzaA1 GLN 4 HG2 -0.50 0.12 0.02 -0.04 2.40 2.00 1uzaA1 GLN 4 HG3 -0.13 -0.06 0.03 -0.04 2.39 2.19 1uzaA1 GLN 4 HE21 -0.09 -0.15 -0.03 -0.04 6.97 6.66 1uzaA1 GLN 4 HE22 -0.18 0.54 0.12 -0.04 7.69 8.13 1uzaA1 GLY 5 H -0.32 0.55 0.31 -0.55 8.43 8.42 1uzaA1 GLY 5 HA2 -0.12 0.05 0.53 -0.51 4.01 3.95 1uzaA1 GLY 5 HA3 -0.08 0.03 0.51 -0.51 4.01 3.96 1uzaA1 ILE 6 H -0.00 0.44 0.25 -0.55 8.25 8.39 1uzaA1 ILE 6 HA 0.08 0.19 0.67 -0.75 4.18 4.36 1uzaA1 ILE 6 HB 0.14 -0.12 0.12 -0.04 1.89 2.00 1uzaA1 ILE 6 HG12 0.13 0.15 0.14 -0.04 1.49 1.86 1uzaA1 ILE 6 HG13 0.12 0.00 -0.15 -0.04 1.21 1.14 1uzaA1 ILE 6 HG23 0.27 0.04 -0.22 -0.04 0.93 0.98 1uzaA1 ILE 6 HD13 0.25 -0.02 -0.12 -0.04 0.88 0.94 1uzaA1 SER 7 H 0.07 0.15 0.14 -0.55 8.46 8.27 1uzaA1 SER 7 HA 0.01 0.17 0.50 -0.75 4.49 4.42 1uzaA1 SER 7 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 1uzaA1 SER 7 HB3 0.04 0.16 0.14 -0.04 3.93 4.23 1uzaA1 GLU 8 H 0.00 0.22 0.20 -0.55 8.60 8.47 1uzaA1 GLU 8 HA 0.04 0.08 0.60 -0.75 4.29 4.25 1uzaA1 GLU 8 HB2 -0.00 0.02 0.15 -0.04 2.09 2.22 1uzaA1 GLU 8 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 1uzaA1 GLU 8 HG2 -0.06 -0.02 0.09 -0.04 2.34 2.30 1uzaA1 GLU 8 HG3 -0.03 0.00 0.11 -0.04 2.34 2.38 1uzaA1 ASP 9 H 0.01 0.10 -0.08 -0.55 8.40 7.88 1uzaA1 ASP 9 HA -0.01 0.12 0.38 -0.75 4.63 4.36 1uzaA1 ASP 9 HB2 0.00 -0.05 0.08 -0.04 2.71 2.70 1uzaA1 ASP 9 HB3 -0.01 0.11 -0.04 -0.04 2.70 2.71 1uzaA1 LEU 10 H 0.02 0.01 -0.26 -0.55 8.37 7.59 1uzaA1 LEU 10 HA -0.08 0.14 0.53 -0.75 4.35 4.18 1uzaA1 LEU 10 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 1uzaA1 LEU 10 HB3 0.05 -0.03 0.08 -0.04 1.64 1.70 1uzaA1 LEU 10 HG -0.08 -0.03 -0.28 -0.04 1.64 1.21 1uzaA1 LEU 10 HD13 -0.28 0.01 0.01 -0.04 0.93 0.62 1uzaA1 LEU 10 HD23 0.06 0.02 -0.02 -0.04 0.89 0.90 1uzaA1 TYR 11 H 0.11 0.55 -0.15 -0.55 8.29 8.25 1uzaA1 TYR 11 HA -0.13 0.02 0.41 -0.75 4.56 4.10 1uzaA1 TYR 11 HB2 -0.03 0.03 0.08 -0.04 3.06 3.11 1uzaA1 TYR 11 HB3 -0.06 0.07 0.18 -0.04 2.98 3.13 1uzaA1 TYR 11 HD2 -0.04 0.07 -0.11 -0.04 7.15 7.02 1uzaA1 TYR 11 HE2 0.11 0.04 -0.15 -0.04 6.85 6.82 1uzaA1 ASN 12 H 0.00 0.58 -0.23 -0.55 8.53 8.33 1uzaA1 ASN 12 HA -0.25 0.00 0.34 -0.75 4.76 4.10 1uzaA1 ASN 12 HB2 -0.06 0.12 0.14 -0.04 2.88 3.04 1uzaA1 ASN 12 HB3 -0.10 -0.02 -0.06 -0.04 2.79 2.57 1uzaA1 ASN 12 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.90 1uzaA1 ASN 12 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.61 1uzaA1 ARG 13 H -0.16 0.46 -0.18 -0.55 8.46 8.02 1uzaA1 ARG 13 HA -0.25 0.02 0.65 -0.75 4.34 4.01 1uzaA1 ARG 13 HB2 -0.16 0.04 0.13 -0.04 1.90 1.87 1uzaA1 ARG 13 HB3 -0.21 0.11 0.17 -0.04 1.80 1.83 1uzaA1 ARG 13 HG2 -0.18 0.03 -0.04 -0.04 1.67 1.45 1uzaA1 ARG 13 HG3 -0.43 -0.03 -0.24 -0.04 1.67 0.93 1uzaA1 ARG 13 HD2 -0.35 -0.09 0.05 -0.04 3.22 2.79 1uzaA1 ARG 13 HD3 -0.19 0.00 0.01 -0.04 3.22 3.00 1uzaA1 LEU 14 H -0.26 0.63 -0.07 -0.55 8.37 8.12 1uzaA1 LEU 14 HA -0.03 0.03 0.47 -0.75 4.35 4.07 1uzaA1 LEU 14 HB2 -0.40 0.06 0.10 -0.04 1.64 1.36 1uzaA1 LEU 14 HB3 0.16 -0.06 -0.00 -0.04 1.64 1.70 1uzaA1 LEU 14 HG -0.17 0.25 -0.00 -0.04 1.64 1.67 1uzaA1 LEU 14 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 1uzaA1 LEU 14 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 1uzaA1 VAL 15 H -0.64 0.64 -0.12 -0.55 8.24 7.56 1uzaA1 VAL 15 HA -0.63 -0.01 0.37 -0.75 4.13 3.11 1uzaA1 VAL 15 HB -0.52 0.10 0.14 -0.04 2.12 1.80 1uzaA1 VAL 15 HG13 -0.30 0.00 -0.10 -0.04 0.97 0.53 1uzaA1 VAL 15 HG23 -1.26 0.00 -0.02 -0.04 0.95 -0.36 1uzaA1 GLU 16 H -0.32 0.56 -0.22 -0.55 8.60 8.07 1uzaA1 GLU 16 HA -0.26 0.02 0.37 -0.75 4.29 3.66 1uzaA1 GLU 16 HB2 -0.22 0.07 0.14 -0.04 2.09 2.04 1uzaA1 GLU 16 HB3 -0.27 0.13 0.16 -0.04 1.99 1.97 1uzaA1 GLU 16 HG2 -0.21 -0.05 -0.12 -0.04 2.34 1.91 1uzaA1 GLU 16 HG3 -0.17 -0.04 0.02 -0.04 2.34 2.11 1uzaA1 MET 17 H -0.29 0.57 -0.15 -0.55 8.47 8.06 1uzaA1 MET 17 HA -0.20 0.00 0.42 -0.75 4.52 3.98 1uzaA1 MET 17 HB2 0.01 0.09 0.09 -0.04 2.15 2.30 1uzaA1 MET 17 HB3 0.13 -0.05 -0.01 -0.04 2.03 2.07 1uzaA1 MET 17 HG2 -0.55 0.08 0.01 -0.04 2.63 2.13 1uzaA1 MET 17 HG3 -1.47 -0.00 -0.05 -0.04 2.56 1.00 1uzaA1 MET 17 HE3 -0.25 0.00 -0.14 -0.04 2.10 1.67 1uzaA1 ALA 18 H -0.41 0.67 -0.18 -0.55 8.40 7.94 1uzaA1 ALA 18 HA -1.45 -0.05 0.49 -0.75 4.34 2.57 1uzaA1 ALA 18 HB3 -0.49 0.03 -0.00 -0.04 1.41 0.90 1uzaA1 THR 19 H -0.47 0.62 -0.24 -0.55 8.28 7.65 1uzaA1 THR 19 HA -1.01 -0.02 0.40 -0.75 4.39 3.01 1uzaA1 THR 19 HB -0.41 0.13 0.18 -0.04 4.32 4.18 1uzaA1 THR 19 HG23 -0.91 -0.01 -0.08 -0.04 1.22 0.18 1uzaA1 ILE 20 H -0.33 0.51 -0.13 -0.55 8.25 7.75 1uzaA1 ILE 20 HA -0.20 0.05 0.28 -0.75 4.18 3.56 1uzaA1 ILE 20 HB -0.16 0.09 0.08 -0.04 1.89 1.86 1uzaA1 ILE 20 HG12 -0.15 -0.02 -0.05 -0.04 1.49 1.23 1uzaA1 ILE 20 HG13 -0.21 0.10 0.05 -0.04 1.21 1.11 1uzaA1 ILE 20 HG23 -0.09 -0.02 -0.22 -0.04 0.93 0.56 1uzaA1 ILE 20 HD13 -0.14 -0.02 -0.14 -0.04 0.88 0.53 1uzaA1 SER 21 H -0.26 0.60 -0.28 -0.55 8.46 7.98 1uzaA1 SER 21 HA 0.00 0.02 0.34 -0.75 4.49 4.10 1uzaA1 SER 21 HB2 -0.34 0.15 0.09 -0.04 3.95 3.80 1uzaA1 SER 21 HB3 0.07 -0.19 -0.09 -0.04 3.93 3.68 1uzaA1 GLN 22 H -0.38 0.64 -0.24 -0.55 8.47 7.94 1uzaA1 GLN 22 HA 0.07 -0.02 0.43 -0.75 4.36 4.09 1uzaA1 GLN 22 HB2 -0.78 0.16 0.07 -0.04 2.15 1.56 1uzaA1 GLN 22 HB3 -0.19 -0.11 -0.13 -0.04 2.02 1.54 1uzaA1 GLN 22 HG2 -0.45 0.12 0.01 -0.04 2.40 2.05 1uzaA1 GLN 22 HG3 -0.39 0.08 -0.09 -0.04 2.39 1.95 1uzaA1 GLN 22 HE21 -0.50 0.07 0.02 -0.04 6.97 6.52 1uzaA1 GLN 22 HE22 -0.24 0.27 0.12 -0.04 7.69 7.79 1uzaA1 ALA 23 H -0.20 0.66 -0.24 -0.55 8.40 8.08 1uzaA1 ALA 23 HA 0.50 -0.00 0.40 -0.75 4.34 4.48 1uzaA1 ALA 23 HB3 0.10 0.03 -0.08 -0.04 1.41 1.43 1uzaA1 ALA 24 H 0.06 0.40 -0.52 -0.55 8.40 7.80 1uzaA1 ALA 24 HA -0.02 0.01 0.38 -0.75 4.34 3.95 1uzaA1 ALA 24 HB3 0.13 0.05 -0.04 -0.04 1.41 1.52 1uzaA1 TYR 25 H 0.38 0.32 -0.48 -0.55 8.29 7.97 1uzaA1 TYR 25 HA 0.17 0.12 0.62 -0.75 4.56 4.72 1uzaA1 TYR 25 HB2 0.12 0.08 0.10 -0.04 3.06 3.32 1uzaA1 TYR 25 HB3 0.11 0.03 0.06 -0.04 2.98 3.15 1uzaA1 TYR 25 HD2 0.09 0.12 0.06 -0.04 7.15 7.38 1uzaA1 TYR 25 HE2 0.12 0.13 -0.12 -0.04 6.85 6.94 1uzaA1 ALA 26 H 0.20 0.38 -0.43 -0.55 8.40 7.99 1uzaA1 ALA 26 HA 0.13 0.16 0.72 -0.75 4.34 4.59 1uzaA1 ALA 26 HB3 0.09 0.03 0.04 -0.04 1.41 1.52 1uzaA1 ASP 27 H 0.23 0.21 -0.13 -0.55 8.40 8.16 1uzaA1 ASP 27 HA 0.22 0.03 0.25 -0.75 4.63 4.38 1uzaA1 ASP 27 HB2 0.07 0.07 -0.42 -0.04 2.71 2.39 1uzaA1 ASP 27 HB3 0.07 0.01 0.12 -0.04 2.70 2.86 1uzaA1 LEU 28 H -0.19 0.27 -0.26 -0.55 8.37 7.65 1uzaA1 LEU 28 HA -0.19 0.00 0.02 -0.75 4.35 3.43 1uzaA1 LEU 28 HB2 -0.57 0.16 -0.17 -0.04 1.64 1.02 1uzaA1 LEU 28 HB3 -0.37 -0.05 0.06 -0.04 1.64 1.24 1uzaA1 LEU 28 HG -1.90 -0.08 -0.26 -0.04 1.64 -0.64 1uzaA1 LEU 28 HD13 -1.19 -0.00 -0.16 -0.04 0.93 -0.46 1uzaA1 LEU 28 HD23 -0.36 -0.02 -0.26 -0.04 0.89 0.21 1uzaA1 CYS 29 H 0.01 0.25 -0.23 -0.55 8.50 7.98 1uzaA1 CYS 29 HA -0.03 0.00 0.41 -0.75 4.58 4.20 1uzaA1 CYS 29 HB2 -0.11 0.02 0.02 -0.04 2.97 2.86 1uzaA1 CYS 29 HB3 -0.04 0.15 0.10 -0.04 2.97 3.15 1uzaA1 ASN 30 H -0.01 0.09 0.17 -0.55 8.53 8.23 1uzaA1 ASN 30 HA 0.02 0.00 0.32 -0.75 4.76 4.35 1uzaA1 ASN 30 HB2 -0.08 -0.02 -0.40 -0.04 2.88 2.34 1uzaA1 ASN 30 HB3 0.15 0.04 0.12 -0.04 2.79 3.06 1uzaA1 ASN 30 HD21 -0.11 -0.14 -0.05 -0.04 7.03 6.69 1uzaA1 ASN 30 HD22 -0.12 0.69 -0.10 -0.04 7.74 8.17 1uzaA1 ILE 31 H 0.01 0.17 -0.28 -0.55 8.25 7.60 1uzaA1 ILE 31 HA -0.02 0.08 0.52 -0.75 4.18 4.00 1uzaA1 ILE 31 HB -0.10 -0.05 0.02 -0.04 1.89 1.72 1uzaA1 ILE 31 HG12 -0.09 0.18 -0.01 -0.04 1.49 1.52 1uzaA1 ILE 31 HG13 -0.07 0.05 -0.19 -0.04 1.21 0.96 1uzaA1 ILE 31 HG23 -0.10 0.00 -0.21 -0.04 0.93 0.58 1uzaA1 ILE 31 HD13 -0.16 -0.04 -0.13 -0.04 0.88 0.51 1uzaA1 PRO 32 HA -0.03 0.06 0.44 -0.51 4.44 4.39 1uzaA1 PRO 32 HB2 -0.08 -0.07 0.01 -0.04 2.28 2.11 1uzaA1 PRO 32 HB3 -0.07 -0.00 0.09 -0.04 2.02 1.99 1uzaA1 PRO 32 HG2 -0.13 0.01 0.05 -0.04 2.03 1.92 1uzaA1 PRO 32 HG3 -0.11 0.08 0.08 -0.04 2.03 2.04 1uzaA1 PRO 32 HD2 -0.11 0.06 0.11 -0.04 3.68 3.70 1uzaA1 PRO 32 HD3 -0.13 0.19 0.15 -0.04 3.65 3.82 1uzaA1 SER 33 H -0.03 0.14 0.17 -0.55 8.46 8.19 1uzaA1 SER 33 HA -0.03 0.19 0.44 -0.75 4.49 4.34 1uzaA1 SER 33 HB2 -0.02 0.00 0.05 -0.04 3.95 3.94 1uzaA1 SER 33 HB3 -0.02 0.06 0.13 -0.04 3.93 4.06 1uzaA1 THR 34 H -0.05 0.01 -0.41 -0.55 8.28 7.28 1uzaA1 THR 34 HA -0.04 0.12 0.49 -0.75 4.39 4.20 1uzaA1 THR 34 HB -0.06 -0.15 0.15 -0.04 4.32 4.22 1uzaA1 THR 34 HG23 -0.05 0.00 -0.01 -0.04 1.22 1.12 1uzaA1 ILE 35 H -0.05 0.42 -0.49 -0.55 8.25 7.58 1uzaA1 ILE 35 HA -0.05 0.18 0.70 -0.75 4.18 4.26 1uzaA1 ILE 35 HB -0.07 0.18 -0.04 -0.04 1.89 1.91 1uzaA1 ILE 35 HG12 -0.07 -0.02 -0.27 -0.04 1.49 1.09 1uzaA1 ILE 35 HG13 -0.07 -0.22 -0.34 -0.04 1.21 0.54 1uzaA1 ILE 35 HG23 -0.07 -0.03 -0.33 -0.04 0.93 0.45 1uzaA1 ILE 35 HD13 -0.10 0.01 -0.11 -0.04 0.88 0.64 1uzaA1 ILE 36 H -0.04 0.70 0.41 -0.55 8.25 8.77 1uzaA1 ILE 36 HA -0.03 0.13 0.83 -0.75 4.18 4.36 1uzaA1 ILE 36 HB -0.03 -0.01 0.23 -0.04 1.89 2.03 1uzaA1 ILE 36 HG12 -0.01 0.02 0.02 -0.04 1.49 1.48 1uzaA1 ILE 36 HG13 -0.02 0.00 -0.09 -0.04 1.21 1.06 1uzaA1 ILE 36 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 1uzaA1 ILE 36 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.82 1uzaA1 LYS 37 H -0.03 0.18 0.13 -0.55 8.42 8.15 1uzaA1 LYS 37 HA -0.04 0.05 0.65 -0.75 4.32 4.22 1uzaA1 LYS 37 HB2 -0.04 -0.05 0.20 -0.04 1.87 1.93 1uzaA1 LYS 37 HB3 -0.00 0.11 -0.02 -0.04 1.79 1.83 1uzaA1 LYS 37 HG2 -0.23 -0.02 -0.04 -0.04 1.46 1.12 1uzaA1 LYS 37 HG3 -0.15 0.00 -0.01 -0.04 1.46 1.26 1uzaA1 LYS 37 HD2 -0.25 0.04 -0.06 -0.04 1.69 1.38 1uzaA1 LYS 37 HD3 -0.47 0.03 -0.08 -0.04 1.68 1.13 1uzaA1 LYS 37 HE2 -0.10 0.05 -0.00 -0.04 2.99 2.90 1uzaA1 LYS 37 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.88 1uzaA1 GLY 38 H 0.07 0.53 0.36 -0.55 8.43 8.84 1uzaA1 GLY 38 HA2 0.06 0.13 0.84 -0.51 4.01 4.54 1uzaA1 GLY 38 HA3 0.07 -0.06 0.38 -0.51 4.01 3.89 1uzaA1 GLU 39 H 0.08 0.07 0.16 -0.55 8.60 8.36 1uzaA1 GLU 39 HA 0.09 0.04 0.26 -0.75 4.29 3.93 1uzaA1 GLU 39 HB2 0.04 -0.04 0.15 -0.04 2.09 2.20 1uzaA1 GLU 39 HB3 0.02 0.12 0.09 -0.04 1.99 2.18 1uzaA1 GLU 39 HG2 0.05 -0.03 0.08 -0.04 2.34 2.39 1uzaA1 GLU 39 HG3 0.03 0.01 0.05 -0.04 2.34 2.40 1uzaA1 LYS 40 H 0.01 0.08 0.21 -0.55 8.42 8.18 1uzaA1 LYS 40 HA -0.59 0.21 0.98 -0.75 4.32 4.17 1uzaA1 LYS 40 HB2 -0.15 0.03 0.18 -0.04 1.87 1.88 1uzaA1 LYS 40 HB3 -0.13 -0.07 0.15 -0.04 1.79 1.69 1uzaA1 LYS 40 HG2 -0.28 -0.07 -0.04 -0.04 1.46 1.03 1uzaA1 LYS 40 HG3 -0.36 0.04 -0.26 -0.04 1.46 0.83 1uzaA1 LYS 40 HD2 -2.12 0.19 0.20 -0.04 1.69 -0.08 1uzaA1 LYS 40 HD3 -0.68 -0.05 0.04 -0.04 1.68 0.95 1uzaA1 LYS 40 HE2 -0.62 0.16 0.19 -0.04 2.99 2.67 1uzaA1 LYS 40 HE3 -1.45 -0.04 0.05 -0.04 2.99 1.50 1uzaA1 ILE 41 H -0.43 0.83 0.30 -0.55 8.25 8.41 1uzaA1 ILE 41 HA -0.05 0.08 0.71 -0.75 4.18 4.17 1uzaA1 ILE 41 HB -0.13 -0.09 -0.05 -0.04 1.89 1.58 1uzaA1 ILE 41 HG12 0.00 -0.01 -0.22 -0.04 1.49 1.22 1uzaA1 ILE 41 HG13 -0.06 0.04 -0.36 -0.04 1.21 0.79 1uzaA1 ILE 41 HG23 0.09 -0.00 -0.22 -0.04 0.93 0.76 1uzaA1 ILE 41 HD13 -0.05 0.00 -0.24 -0.04 0.88 0.55 1uzaA1 TYR 42 H 0.01 0.23 0.15 -0.55 8.29 8.13 1uzaA1 TYR 42 HA -0.09 0.44 0.87 -0.75 4.56 5.03 1uzaA1 TYR 42 HB2 -0.17 0.09 -0.21 -0.04 3.06 2.72 1uzaA1 TYR 42 HB3 -0.10 -0.03 -0.09 -0.04 2.98 2.72 1uzaA1 TYR 42 HD2 -0.07 0.05 -0.13 -0.04 7.15 6.96 1uzaA1 TYR 42 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.65 1uzaA1 ASN 43 H -0.50 0.47 0.24 -0.55 8.53 8.19 1uzaA1 ASN 43 HA -0.38 0.18 0.87 -0.75 4.76 4.68 1uzaA1 ASN 43 HB2 -0.18 0.33 -0.01 -0.04 2.88 2.99 1uzaA1 ASN 43 HB3 -0.21 -0.10 0.05 -0.04 2.79 2.49 1uzaA1 ASN 43 HD21 -0.11 -0.03 0.11 -0.04 7.03 6.95 1uzaA1 ASN 43 HD22 -0.13 0.20 0.19 -0.04 7.74 7.96 1uzaA1 ALA 44 H -0.29 0.23 0.17 -0.55 8.40 7.97 1uzaA1 ALA 44 HA -0.30 0.13 0.25 -0.75 4.34 3.67 1uzaA1 ALA 44 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 1uzaA1 GLN 45 H -0.14 0.07 -0.04 -0.55 8.47 7.82 1uzaA1 GLN 45 HA -0.04 0.17 0.63 -0.75 4.36 4.36 1uzaA1 GLN 45 HB2 -0.07 -0.02 0.07 -0.04 2.15 2.08 1uzaA1 GLN 45 HB3 -0.04 0.05 0.01 -0.04 2.02 2.00 1uzaA1 GLN 45 HG2 -0.04 0.05 0.02 -0.04 2.40 2.39 1uzaA1 GLN 45 HG3 -0.04 0.04 0.01 -0.04 2.39 2.36 1uzaA1 GLN 45 HE21 -0.05 0.03 0.04 -0.04 6.97 6.95 1uzaA1 GLN 45 HE22 -0.04 0.05 -0.05 -0.04 7.69 7.61 1uzaA1 THR 46 H -0.12 0.03 -0.18 -0.55 8.28 7.46 1uzaA1 THR 46 HA -0.01 0.25 0.73 -0.75 4.39 4.59 1uzaA1 THR 46 HB -0.00 0.02 -0.02 -0.04 4.32 4.28 1uzaA1 THR 46 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.97 1uzaA1 ASP 47 H -0.14 0.18 -0.17 -0.55 8.40 7.73 1uzaA1 ASP 47 HA -0.05 0.14 0.29 -0.75 4.63 4.26 1uzaA1 ASP 47 HB2 0.05 0.01 -0.14 -0.04 2.71 2.59 1uzaA1 ASP 47 HB3 0.05 0.02 -0.01 -0.04 2.70 2.72 1uzaA1 ILE 48 H -0.10 -0.01 -0.25 -0.55 8.25 7.35 1uzaA1 ILE 48 HA 0.05 0.15 0.73 -0.75 4.18 4.36 1uzaA1 ILE 48 HB -0.03 -0.10 0.01 -0.04 1.89 1.73 1uzaA1 ILE 48 HG12 -0.00 -0.09 -0.14 -0.04 1.49 1.21 1uzaA1 ILE 48 HG13 0.00 0.06 -0.06 -0.04 1.21 1.17 1uzaA1 ILE 48 HG23 0.11 0.02 -0.28 -0.04 0.93 0.75 1uzaA1 ILE 48 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 1uzaA1 ASN 49 H 0.08 0.27 0.21 -0.55 8.53 8.54 1uzaA1 ASN 49 HA -0.03 0.31 1.01 -0.75 4.76 5.30 1uzaA1 ASN 49 HB2 0.01 -0.02 0.17 -0.04 2.88 3.00 1uzaA1 ASN 49 HB3 -0.22 0.06 0.08 -0.04 2.79 2.66 1uzaA1 ASN 49 HD21 0.21 -0.08 -0.18 -0.04 7.03 6.95 1uzaA1 ASN 49 HD22 0.10 0.17 -0.17 -0.04 7.74 7.80 1uzaA1 GLY 50 H -0.32 0.69 0.42 -0.55 8.43 8.68 1uzaA1 GLY 50 HA2 -0.01 0.06 0.62 -0.51 4.01 4.17 1uzaA1 GLY 50 HA3 -0.23 0.04 0.55 -0.51 4.01 3.86 1uzaA1 TRP 51 H 0.11 0.56 0.41 -0.55 7.97 8.50 1uzaA1 TRP 51 HA -0.05 0.19 0.89 -0.75 4.62 4.89 1uzaA1 TRP 51 HB2 -0.06 -0.09 -0.09 -0.04 3.23 2.94 1uzaA1 TRP 51 HB3 -0.04 0.17 -0.13 -0.04 3.23 3.19 1uzaA1 TRP 51 HD1 -0.01 0.21 -0.16 -0.04 7.22 7.22 1uzaA1 TRP 51 HE1 -0.01 -0.02 -0.04 -0.04 10.20 10.10 1uzaA1 TRP 51 HE3 -0.05 -0.03 -0.23 -0.04 7.59 7.24 1uzaA1 TRP 51 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 1uzaA1 TRP 51 HZ3 -0.02 0.06 -0.03 -0.04 7.13 7.10 1uzaA1 TRP 51 HH2 0.01 -0.02 0.01 -0.04 7.19 7.16 1uzaA1 ILE 52 H 0.14 0.50 0.18 -0.55 8.25 8.52 1uzaA1 ILE 52 HA 0.04 0.24 1.04 -0.75 4.18 4.75 1uzaA1 ILE 52 HB 0.04 -0.04 0.03 -0.04 1.89 1.87 1uzaA1 ILE 52 HG12 0.03 0.00 -0.09 -0.04 1.49 1.40 1uzaA1 ILE 52 HG13 0.03 0.10 0.06 -0.04 1.21 1.36 1uzaA1 ILE 52 HG23 0.06 0.03 0.05 -0.04 0.93 1.04 1uzaA1 ILE 52 HD13 0.04 0.01 -0.18 -0.04 0.88 0.70 1uzaA1 LEU 53 H 0.02 0.71 0.39 -0.55 8.37 8.95 1uzaA1 LEU 53 HA 0.01 0.16 0.99 -0.75 4.35 4.75 1uzaA1 LEU 53 HB2 -0.02 -0.09 -0.08 -0.04 1.64 1.41 1uzaA1 LEU 53 HB3 -0.04 0.03 -0.01 -0.04 1.64 1.58 1uzaA1 LEU 53 HG 0.03 0.01 -0.43 -0.04 1.64 1.20 1uzaA1 LEU 53 HD13 -0.08 -0.02 -0.20 -0.04 0.93 0.59 1uzaA1 LEU 53 HD23 -0.07 0.03 -0.20 -0.04 0.89 0.61 1uzaA1 ARG 54 H -0.03 0.55 0.33 -0.55 8.46 8.76 1uzaA1 ARG 54 HA -0.01 0.23 1.03 -0.75 4.34 4.84 1uzaA1 ARG 54 HB2 -0.08 0.02 -0.17 -0.04 1.90 1.63 1uzaA1 ARG 54 HB3 -0.08 -0.06 0.09 -0.04 1.80 1.71 1uzaA1 ARG 54 HG2 -0.00 -0.08 -0.26 -0.04 1.67 1.28 1uzaA1 ARG 54 HG3 -0.03 0.12 0.01 -0.04 1.67 1.72 1uzaA1 ARG 54 HD2 -1.30 0.03 -0.10 -0.04 3.22 1.81 1uzaA1 ARG 54 HD3 -0.75 0.02 -0.06 -0.04 3.22 2.39 1uzaA1 ASP 55 H -0.02 0.83 0.26 -0.55 8.40 8.92 1uzaA1 ASP 55 HA -0.05 0.40 0.99 -0.75 4.63 5.22 1uzaA1 ASP 55 HB2 -0.07 0.02 -0.10 -0.04 2.71 2.52 1uzaA1 ASP 55 HB3 -0.08 0.01 0.12 -0.04 2.70 2.71 1uzaA1 ASP 56 H -0.03 0.31 0.13 -0.55 8.40 8.26 1uzaA1 ASP 56 HA -0.04 0.11 0.52 -0.75 4.63 4.46 1uzaA1 ASP 56 HB2 0.01 0.00 0.12 -0.04 2.71 2.80 1uzaA1 ASP 56 HB3 0.07 0.04 0.05 -0.04 2.70 2.82 1uzaA1 THR 57 H -0.06 0.12 -0.05 -0.55 8.28 7.75 1uzaA1 THR 57 HA -0.06 0.10 0.32 -0.75 4.39 4.00 1uzaA1 THR 57 HB -0.06 -0.06 0.08 -0.04 4.32 4.24 1uzaA1 THR 57 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08 1uzaA1 SER 58 H -0.12 0.02 -0.30 -0.55 8.46 7.51 1uzaA1 SER 58 HA -0.11 0.27 0.92 -0.75 4.49 4.82 1uzaA1 SER 58 HB2 -0.11 0.00 -0.05 -0.04 3.95 3.76 1uzaA1 SER 58 HB3 -0.09 0.00 0.07 -0.04 3.93 3.87 1uzaA1 LYS 59 H -0.34 0.16 -0.44 -0.55 8.42 7.25 1uzaA1 LYS 59 HA -1.55 -0.00 0.35 -0.75 4.32 2.36 1uzaA1 LYS 59 HB2 -0.29 0.11 -0.11 -0.04 1.87 1.54 1uzaA1 LYS 59 HB3 -0.62 -0.03 0.11 -0.04 1.79 1.21 1uzaA1 LYS 59 HG2 -0.42 0.02 0.03 -0.04 1.46 1.05 1uzaA1 LYS 59 HG3 -0.22 0.06 -0.18 -0.04 1.46 1.08 1uzaA1 LYS 59 HD2 -0.08 -0.01 -0.05 -0.04 1.69 1.51 1uzaA1 LYS 59 HD3 -0.06 0.00 -0.06 -0.04 1.68 1.52 1uzaA1 LYS 59 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1uzaA1 LYS 59 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1uzaA1 GLU 60 H -0.25 0.39 0.08 -0.55 8.60 8.27 1uzaA1 GLU 60 HA 0.00 0.34 0.82 -0.75 4.29 4.70 1uzaA1 GLU 60 HB2 0.01 0.04 -0.13 -0.04 2.09 1.96 1uzaA1 GLU 60 HB3 -0.05 0.12 -0.20 -0.04 1.99 1.82 1uzaA1 GLU 60 HG2 -0.09 -0.10 -0.11 -0.04 2.34 2.00 1uzaA1 GLU 60 HG3 -0.04 -0.08 -0.30 -0.04 2.34 1.89 1uzaA1 ILE 61 H 0.08 0.94 0.30 -0.55 8.25 9.02 1uzaA1 ILE 61 HA 0.04 0.12 0.99 -0.75 4.18 4.57 1uzaA1 ILE 61 HB 0.03 0.07 0.23 -0.04 1.89 2.17 1uzaA1 ILE 61 HG12 -0.01 -0.05 -0.03 -0.04 1.49 1.35 1uzaA1 ILE 61 HG13 0.18 -0.06 -0.20 -0.04 1.21 1.09 1uzaA1 ILE 61 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.83 1uzaA1 ILE 61 HD13 0.02 0.04 -0.19 -0.04 0.88 0.71 1uzaA1 ILE 62 H 0.01 0.53 0.15 -0.55 8.25 8.39 1uzaA1 ILE 62 HA 0.03 0.31 0.87 -0.75 4.18 4.63 1uzaA1 ILE 62 HB -0.02 -0.08 -0.05 -0.04 1.89 1.70 1uzaA1 ILE 62 HG12 -0.02 0.03 -0.23 -0.04 1.49 1.24 1uzaA1 ILE 62 HG13 -0.01 -0.06 -0.50 -0.04 1.21 0.60 1uzaA1 ILE 62 HG23 -0.01 -0.01 -0.32 -0.04 0.93 0.54 1uzaA1 ILE 62 HD13 -0.07 -0.02 -0.21 -0.04 0.88 0.55 1uzaA1 THR 63 H 0.04 0.74 0.45 -0.55 8.28 8.96 1uzaA1 THR 63 HA -0.03 0.26 1.12 -0.75 4.39 4.98 1uzaA1 THR 63 HB 0.06 -0.03 0.23 -0.04 4.32 4.54 1uzaA1 THR 63 HG23 -0.21 -0.02 -0.10 -0.04 1.22 0.85 1uzaA1 VAL 64 H -0.08 0.61 0.33 -0.55 8.24 8.54 1uzaA1 VAL 64 HA -0.00 0.34 1.10 -0.75 4.13 4.81 1uzaA1 VAL 64 HB 0.01 -0.03 -0.18 -0.04 2.12 1.88 1uzaA1 VAL 64 HG13 0.12 0.00 -0.08 -0.04 0.97 0.98 1uzaA1 VAL 64 HG23 0.06 0.02 -0.32 -0.04 0.95 0.67 1uzaA1 PHE 65 H 0.19 0.54 0.39 -0.55 8.34 8.90 1uzaA1 PHE 65 HA 0.09 0.21 1.26 -0.75 4.62 5.42 1uzaA1 PHE 65 HB2 0.04 0.07 0.19 -0.04 3.15 3.41 1uzaA1 PHE 65 HB3 0.03 0.07 0.08 -0.04 3.06 3.20 1uzaA1 PHE 65 HD2 0.06 0.07 -0.17 -0.04 7.28 7.20 1uzaA1 PHE 65 HE2 0.10 -0.01 -0.21 -0.04 7.38 7.22 1uzaA1 PHE 65 HZ 0.23 -0.01 -0.16 -0.04 7.32 7.33 1uzaA1 ARG 66 H 0.14 0.67 0.37 -0.55 8.46 9.08 1uzaA1 ARG 66 HA -0.16 0.03 0.79 -0.75 4.34 4.25 1uzaA1 ARG 66 HB2 0.07 0.08 0.09 -0.04 1.90 2.10 1uzaA1 ARG 66 HB3 -0.02 -0.05 0.15 -0.04 1.80 1.84 1uzaA1 ARG 66 HG2 -0.73 0.02 -0.13 -0.04 1.67 0.79 1uzaA1 ARG 66 HG3 -0.55 -0.08 -0.36 -0.04 1.67 0.63 1uzaA1 ARG 66 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 1uzaA1 ARG 66 HD3 0.05 0.03 0.06 -0.04 3.22 3.32 1uzaA1 GLY 67 H -0.56 0.12 0.16 -0.55 8.43 7.60 1uzaA1 GLY 67 HA2 0.04 -0.11 0.67 -0.51 4.01 4.10 1uzaA1 GLY 67 HA3 0.19 0.07 0.51 -0.51 4.01 4.27 1uzaA1 THR 68 H 0.27 0.03 0.21 -0.55 8.28 8.24 1uzaA1 THR 68 HA 0.15 0.02 0.23 -0.75 4.39 4.03 1uzaA1 THR 68 HB 0.23 0.02 0.21 -0.04 4.32 4.74 1uzaA1 THR 68 HG23 0.14 -0.01 -0.12 -0.04 1.22 1.19 1uzaA1 GLY 69 H 0.14 0.06 0.26 -0.55 8.43 8.34 1uzaA1 GLY 69 HA2 0.21 0.17 0.76 -0.51 4.01 4.64 1uzaA1 GLY 69 HA3 0.18 0.12 0.37 -0.51 4.01 4.18 1uzaA1 SER 70 H 0.12 0.18 0.16 -0.55 8.46 8.37 1uzaA1 SER 70 HA 0.08 0.18 0.62 -0.75 4.49 4.61 1uzaA1 SER 70 HB2 0.07 0.02 0.16 -0.04 3.95 4.16 1uzaA1 SER 70 HB3 0.09 0.29 -0.39 -0.04 3.93 3.88 1uzaA1 ASP 71 H 0.06 0.26 0.18 -0.55 8.40 8.34 1uzaA1 ASP 71 HA 0.05 0.10 0.56 -0.75 4.63 4.59 1uzaA1 ASP 71 HB2 0.04 0.06 0.14 -0.04 2.71 2.91 1uzaA1 ASP 71 HB3 0.04 0.02 0.12 -0.04 2.70 2.84 1uzaA1 THR 72 H 0.05 0.11 -0.12 -0.55 8.28 7.78 1uzaA1 THR 72 HA 0.04 0.10 0.47 -0.75 4.39 4.24 1uzaA1 THR 72 HB 0.05 -0.05 -0.05 -0.04 4.32 4.23 1uzaA1 THR 72 HG23 0.02 0.05 -0.19 -0.04 1.22 1.06 1uzaA1 ASN 73 H 0.07 0.04 -0.23 -0.55 8.53 7.86 1uzaA1 ASN 73 HA 0.09 0.15 0.50 -0.75 4.76 4.75 1uzaA1 ASN 73 HB2 0.10 -0.05 0.19 -0.04 2.88 3.08 1uzaA1 ASN 73 HB3 0.12 -0.05 -0.01 -0.04 2.79 2.81 1uzaA1 ASN 73 HD21 0.06 0.39 -0.15 -0.04 7.03 7.29 1uzaA1 ASN 73 HD22 0.07 0.04 -0.06 -0.04 7.74 7.74 1uzaA1 LEU 74 H 0.08 0.42 -0.18 -0.55 8.37 8.14 1uzaA1 LEU 74 HA 0.09 -0.01 0.48 -0.75 4.35 4.16 1uzaA1 LEU 74 HB2 0.06 0.13 0.21 -0.04 1.64 1.99 1uzaA1 LEU 74 HB3 0.05 0.00 0.02 -0.04 1.64 1.67 1uzaA1 LEU 74 HG 0.09 -0.04 0.04 -0.04 1.64 1.69 1uzaA1 LEU 74 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.89 1uzaA1 LEU 74 HD23 0.08 -0.00 0.02 -0.04 0.89 0.95 1uzaA1 GLN 75 H 0.05 0.45 -0.22 -0.55 8.47 8.21 1uzaA1 GLN 75 HA 0.01 0.03 0.45 -0.75 4.36 4.09 1uzaA1 GLN 75 HB2 0.03 0.15 0.14 -0.04 2.15 2.43 1uzaA1 GLN 75 HB3 0.01 -0.05 0.02 -0.04 2.02 1.96 1uzaA1 GLN 75 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 1uzaA1 GLN 75 HG3 0.03 0.21 0.08 -0.04 2.39 2.67 1uzaA1 GLN 75 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1uzaA1 GLN 75 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1uzaA1 LEU 76 H 0.06 0.45 -0.10 -0.55 8.37 8.23 1uzaA1 LEU 76 HA 0.04 0.00 0.46 -0.75 4.35 4.10 1uzaA1 LEU 76 HB2 0.14 0.13 0.11 -0.04 1.64 1.98 1uzaA1 LEU 76 HB3 0.12 -0.09 -0.16 -0.04 1.64 1.47 1uzaA1 LEU 76 HG 0.06 0.17 0.08 -0.04 1.64 1.91 1uzaA1 LEU 76 HD13 0.10 -0.03 -0.02 -0.04 0.93 0.94 1uzaA1 LEU 76 HD23 0.05 0.03 0.04 -0.04 0.89 0.97 1uzaA1 ASP 77 H 0.11 0.51 -0.21 -0.55 8.40 8.26 1uzaA1 ASP 77 HA 0.04 -0.04 0.33 -0.75 4.63 4.20 1uzaA1 ASP 77 HB2 0.11 0.24 0.15 -0.04 2.71 3.17 1uzaA1 ASP 77 HB3 0.17 -0.04 -0.02 -0.04 2.70 2.76 1uzaA1 THR 78 H 0.03 0.37 -0.50 -0.55 8.28 7.62 1uzaA1 THR 78 HA -0.16 0.06 0.33 -0.75 4.39 3.87 1uzaA1 THR 78 HB -0.19 -0.07 0.13 -0.04 4.32 4.14 1uzaA1 THR 78 HG23 -0.03 0.09 0.05 -0.04 1.22 1.30 1uzaA1 ASN 79 H -0.01 0.43 -0.29 -0.55 8.53 8.11 1uzaA1 ASN 79 HA -0.11 0.09 0.91 -0.75 4.76 4.90 1uzaA1 ASN 79 HB2 -0.04 0.08 0.12 -0.04 2.88 3.00 1uzaA1 ASN 79 HB3 -0.06 -0.03 0.29 -0.04 2.79 2.95 1uzaA1 ASN 79 HD21 -0.00 0.03 -0.07 -0.04 7.03 6.95 1uzaA1 ASN 79 HD22 -0.00 0.04 -0.05 -0.04 7.74 7.68 1uzaA1 TYR 80 H -0.07 0.34 0.14 -0.55 8.29 8.15 1uzaA1 TYR 80 HA -0.51 0.12 0.70 -0.75 4.56 4.12 1uzaA1 TYR 80 HB2 -0.10 0.01 0.08 -0.04 3.06 3.00 1uzaA1 TYR 80 HB3 -0.11 0.00 0.16 -0.04 2.98 2.98 1uzaA1 TYR 80 HD2 -0.16 -0.02 -0.20 -0.04 7.15 6.72 1uzaA1 TYR 80 HE2 -0.02 0.11 0.05 -0.04 6.85 6.95 1uzaA1 THR 81 H -0.04 0.00 -0.24 -0.55 8.28 7.45 1uzaA1 THR 81 HA 0.03 0.10 0.58 -0.75 4.39 4.34 1uzaA1 THR 81 HB -0.02 -0.06 0.04 -0.04 4.32 4.24 1uzaA1 THR 81 HG23 -0.01 0.07 -0.07 -0.04 1.22 1.17 1uzaA1 LEU 82 H -0.01 0.14 0.17 -0.55 8.37 8.12 1uzaA1 LEU 82 HA -0.09 0.16 0.40 -0.75 4.35 4.07 1uzaA1 LEU 82 HB2 -0.11 -0.02 0.12 -0.04 1.64 1.60 1uzaA1 LEU 82 HB3 -0.17 -0.06 -0.10 -0.04 1.64 1.27 1uzaA1 LEU 82 HG -0.29 0.08 -0.09 -0.04 1.64 1.30 1uzaA1 LEU 82 HD13 -0.26 0.02 -0.02 -0.04 0.93 0.63 1uzaA1 LEU 82 HD23 -0.72 -0.02 -0.36 -0.04 0.89 -0.25 1uzaA1 THR 83 H -0.13 0.55 0.27 -0.55 8.28 8.42 1uzaA1 THR 83 HA -0.10 0.18 0.83 -0.75 4.39 4.55 1uzaA1 THR 83 HB -0.22 -0.02 0.06 -0.04 4.32 4.11 1uzaA1 THR 83 HG23 -0.16 0.04 -0.04 -0.04 1.22 1.02 1uzaA1 PRO 84 HA -0.10 0.24 0.61 -0.51 4.44 4.68 1uzaA1 PRO 84 HB2 -0.07 -0.04 0.06 -0.04 2.28 2.19 1uzaA1 PRO 84 HB3 -0.05 0.08 0.04 -0.04 2.02 2.04 1uzaA1 PRO 84 HG2 -0.04 0.03 0.06 -0.04 2.03 2.04 1uzaA1 PRO 84 HG3 -0.06 0.06 0.03 -0.04 2.03 2.02 1uzaA1 PRO 84 HD2 -0.08 0.09 0.21 -0.04 3.68 3.85 1uzaA1 PRO 84 HD3 -0.08 0.20 0.13 -0.04 3.65 3.86 1uzaA1 PHE 85 H -0.00 0.64 0.15 -0.55 8.34 8.58 1uzaA1 PHE 85 HA -0.35 0.07 0.55 -0.75 4.62 4.14 1uzaA1 PHE 85 HB2 -0.34 -0.03 -0.13 -0.04 3.15 2.61 1uzaA1 PHE 85 HB3 -0.17 0.06 0.08 -0.04 3.06 3.00 1uzaA1 PHE 85 HD2 -0.05 0.04 -0.02 -0.04 7.28 7.20 1uzaA1 PHE 85 HE2 -0.13 0.02 -0.09 -0.04 7.38 7.15 1uzaA1 PHE 85 HZ -0.44 0.18 -0.02 -0.04 7.32 6.99 1uzaA1 ASP 86 H -0.04 0.40 -0.04 -0.55 8.40 8.18 1uzaA1 ASP 86 HA -0.05 0.11 0.03 -0.75 4.63 3.96 1uzaA1 ASP 86 HB2 0.10 -0.00 0.02 -0.04 2.71 2.79 1uzaA1 ASP 86 HB3 0.02 0.02 -0.00 -0.04 2.70 2.70 1uzaA1 THR 87 H -0.07 0.01 -0.32 -0.55 8.28 7.35 1uzaA1 THR 87 HA -0.01 0.04 0.41 -0.75 4.39 4.08 1uzaA1 THR 87 HB -1.30 -0.03 -0.12 -0.04 4.32 2.83 1uzaA1 THR 87 HG23 0.11 0.02 -0.18 -0.04 1.22 1.12 1uzaA1 LEU 88 H -0.51 0.39 -0.36 -0.55 8.37 7.35 1uzaA1 LEU 88 HA -0.09 0.22 0.80 -0.75 4.35 4.52 1uzaA1 LEU 88 HB2 -0.36 -0.06 -0.05 -0.04 1.64 1.13 1uzaA1 LEU 88 HB3 -0.12 -0.08 0.19 -0.04 1.64 1.58 1uzaA1 LEU 88 HG -0.12 -0.07 -0.08 -0.04 1.64 1.33 1uzaA1 LEU 88 HD13 0.03 0.03 -0.04 -0.04 0.93 0.91 1uzaA1 LEU 88 HD23 0.06 0.02 -0.19 -0.04 0.89 0.74 1uzaA1 PRO 89 HA -0.03 0.07 0.26 -0.51 4.44 4.23 1uzaA1 PRO 89 HB2 -0.00 -0.00 -0.05 -0.04 2.28 2.18 1uzaA1 PRO 89 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1uzaA1 PRO 89 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.01 1uzaA1 PRO 89 HG3 -0.01 0.04 0.03 -0.04 2.03 2.06 1uzaA1 PRO 89 HD2 -0.03 0.17 0.14 -0.04 3.68 3.92 1uzaA1 PRO 89 HD3 -0.04 0.34 -0.16 -0.04 3.65 3.75 1uzaA1 GLN 90 H -0.00 0.13 -0.35 -0.55 8.47 7.69 1uzaA1 GLN 90 HA 0.04 0.08 0.45 -0.75 4.36 4.17 1uzaA1 GLN 90 HB2 0.09 -0.00 0.08 -0.04 2.15 2.27 1uzaA1 GLN 90 HB3 0.05 0.01 0.04 -0.04 2.02 2.07 1uzaA1 GLN 90 HG2 0.05 -0.05 -0.17 -0.04 2.40 2.19 1uzaA1 GLN 90 HG3 0.26 -0.02 -0.23 -0.04 2.39 2.36 1uzaA1 GLN 90 HE21 0.07 0.09 0.02 -0.04 6.97 7.11 1uzaA1 GLN 90 HE22 0.07 -0.06 0.00 -0.04 7.69 7.67 1uzaA1 CYS 91 H -0.06 0.56 -0.42 -0.55 8.50 8.03 1uzaA1 CYS 91 HA -0.03 0.04 0.58 -0.75 4.58 4.42 1uzaA1 CYS 91 HB2 -0.39 0.00 0.06 -0.04 2.97 2.60 1uzaA1 CYS 91 HB3 -0.02 0.06 0.18 -0.04 2.97 3.15 1uzaA1 ASN 92 H 0.09 0.27 0.11 -0.55 8.53 8.45 1uzaA1 ASN 92 HA 0.03 0.05 0.27 -0.75 4.76 4.36 1uzaA1 ASN 92 HB2 0.05 0.11 0.09 -0.04 2.88 3.09 1uzaA1 ASN 92 HB3 0.07 -0.03 0.16 -0.04 2.79 2.94 1uzaA1 ASN 92 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 1uzaA1 ASN 92 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1uzaA1 ASP 93 H 0.01 0.20 0.19 -0.55 8.40 8.25 1uzaA1 ASP 93 HA -0.00 0.02 0.28 -0.75 4.63 4.18 1uzaA1 ASP 93 HB2 0.02 0.21 -0.02 -0.04 2.71 2.87 1uzaA1 ASP 93 HB3 -0.00 -0.06 0.17 -0.04 2.70 2.77 1uzaA1 CYS 94 H 0.03 0.49 -0.37 -0.55 8.50 8.09 1uzaA1 CYS 94 HA 0.04 -0.10 0.36 -0.75 4.58 4.13 1uzaA1 CYS 94 HB2 0.09 0.15 0.04 -0.04 2.97 3.21 1uzaA1 CYS 94 HB3 0.11 -0.04 -0.10 -0.04 2.97 2.89 1uzaA1 GLU 95 H -0.07 0.07 0.26 -0.55 8.60 8.30 1uzaA1 GLU 95 HA -0.16 0.25 0.76 -0.75 4.29 4.40 1uzaA1 GLU 95 HB2 -0.16 0.00 0.03 -0.04 2.09 1.92 1uzaA1 GLU 95 HB3 -0.17 0.00 -0.16 -0.04 1.99 1.62 1uzaA1 GLU 95 HG2 -0.09 0.00 -0.33 -0.04 2.34 1.88 1uzaA1 GLU 95 HG3 -0.08 0.00 -0.39 -0.04 2.34 1.83 1uzaA1 VAL 96 H -0.25 0.69 0.29 -0.55 8.24 8.42 1uzaA1 VAL 96 HA -0.29 0.13 1.15 -0.75 4.13 4.36 1uzaA1 VAL 96 HB -0.29 0.11 0.14 -0.04 2.12 2.04 1uzaA1 VAL 96 HG13 -1.38 -0.03 -0.21 -0.04 0.97 -0.70 1uzaA1 VAL 96 HG23 -0.17 0.02 -0.11 -0.04 0.95 0.66 1uzaA1 HIS 97 H 0.19 0.61 0.18 -0.55 8.41 8.84 1uzaA1 HIS 97 HA 0.20 0.08 0.34 -0.75 4.63 4.49 1uzaA1 HIS 97 HB2 0.20 0.18 0.09 -0.04 3.26 3.69 1uzaA1 HIS 97 HB3 0.18 -0.10 0.18 -0.04 3.20 3.41 1uzaA1 HIS 97 HD2 -0.35 0.10 0.03 -0.04 6.97 6.70 1uzaA1 HIS 97 HE1 -0.66 0.28 0.05 -0.04 7.75 7.38 1uzaA1 GLY 98 H -0.20 0.30 0.11 -0.55 8.43 8.09 1uzaA1 GLY 98 HA2 0.07 0.01 0.25 -0.51 4.01 3.83 1uzaA1 GLY 98 HA3 -0.02 0.08 0.34 -0.51 4.01 3.90 1uzaA1 GLY 99 H -0.19 0.54 0.10 -0.55 8.43 8.33 1uzaA1 GLY 99 HA2 0.06 0.00 0.61 -0.51 4.01 4.18 1uzaA1 GLY 99 HA3 0.04 0.36 0.45 -0.51 4.01 4.35 1uzaA1 TYR 100 H 0.31 0.18 -0.24 -0.55 8.29 7.99 1uzaA1 TYR 100 HA 0.08 0.02 0.45 -0.75 4.56 4.36 1uzaA1 TYR 100 HB2 0.03 0.12 0.02 -0.04 3.06 3.20 1uzaA1 TYR 100 HB3 -0.03 -0.03 -0.05 -0.04 2.98 2.83 1uzaA1 TYR 100 HD2 -0.22 0.02 -0.08 -0.04 7.15 6.83 1uzaA1 TYR 100 HE2 -0.30 0.02 -0.07 -0.04 6.85 6.46 1uzaA1 TYR 101 H 0.34 0.56 -0.30 -0.55 8.29 8.34 1uzaA1 TYR 101 HA 0.29 -0.01 0.43 -0.75 4.56 4.52 1uzaA1 TYR 101 HB2 0.12 0.08 -0.01 -0.04 3.06 3.21 1uzaA1 TYR 101 HB3 0.11 0.13 0.07 -0.04 2.98 3.25 1uzaA1 TYR 101 HD2 0.27 0.01 -0.06 -0.04 7.15 7.34 1uzaA1 TYR 101 HE2 0.21 -0.05 -0.02 -0.04 6.85 6.95 1uzaA1 ILE 102 H 0.18 0.51 -0.14 -0.55 8.25 8.24 1uzaA1 ILE 102 HA -0.05 0.01 0.47 -0.75 4.18 3.86 1uzaA1 ILE 102 HB 0.06 0.16 0.17 -0.04 1.89 2.25 1uzaA1 ILE 102 HG12 0.04 -0.05 0.03 -0.04 1.49 1.47 1uzaA1 ILE 102 HG13 0.11 0.20 0.12 -0.04 1.21 1.59 1uzaA1 ILE 102 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.74 1uzaA1 ILE 102 HD13 0.03 -0.02 0.00 -0.04 0.88 0.86 1uzaA1 GLY 103 H 0.13 0.54 -0.16 -0.55 8.43 8.40 1uzaA1 GLY 103 HA2 0.02 -0.06 0.36 -0.51 4.01 3.83 1uzaA1 GLY 103 HA3 0.10 0.06 0.25 -0.51 4.01 3.92 1uzaA1 TRP 104 H 0.24 0.66 -0.17 -0.55 7.97 8.16 1uzaA1 TRP 104 HA -0.09 -0.01 0.34 -0.75 4.62 4.11 1uzaA1 TRP 104 HB2 -0.01 -0.01 0.05 -0.04 3.23 3.21 1uzaA1 TRP 104 HB3 0.00 0.11 0.18 -0.04 3.23 3.47 1uzaA1 TRP 104 HD1 -0.02 0.01 -0.03 -0.04 7.22 7.14 1uzaA1 TRP 104 HE1 0.01 -0.04 -0.09 -0.04 10.20 10.04 1uzaA1 TRP 104 HE3 -0.02 0.00 -0.06 -0.04 7.59 7.47 1uzaA1 TRP 104 HZ2 0.05 0.04 -0.08 -0.04 7.44 7.41 1uzaA1 TRP 104 HZ3 0.14 0.00 -0.08 -0.04 7.13 7.15 1uzaA1 TRP 104 HH2 0.11 0.06 -0.06 -0.04 7.19 7.26 1uzaA1 ILE 105 H -0.24 0.74 -0.05 -0.55 8.25 8.15 1uzaA1 ILE 105 HA -0.75 -0.03 0.33 -0.75 4.18 2.97 1uzaA1 ILE 105 HB -0.29 0.09 0.15 -0.04 1.89 1.80 1uzaA1 ILE 105 HG12 -0.87 0.24 0.09 -0.04 1.49 0.91 1uzaA1 ILE 105 HG13 -0.52 -0.03 -0.00 -0.04 1.21 0.62 1uzaA1 ILE 105 HG23 -0.23 -0.02 -0.08 -0.04 0.93 0.56 1uzaA1 ILE 105 HD13 -0.44 -0.03 -0.03 -0.04 0.88 0.34 1uzaA1 SER 106 H -0.17 0.64 -0.31 -0.55 8.46 8.07 1uzaA1 SER 106 HA -0.16 0.02 0.40 -0.75 4.49 3.99 1uzaA1 SER 106 HB2 -0.12 -0.21 0.10 -0.04 3.95 3.69 1uzaA1 SER 106 HB3 -0.10 0.12 0.08 -0.04 3.93 3.99 1uzaA1 VAL 107 H -0.22 0.46 -0.31 -0.55 8.24 7.62 1uzaA1 VAL 107 HA -0.12 0.15 0.85 -0.75 4.13 4.27 1uzaA1 VAL 107 HB 0.06 -0.12 0.04 -0.04 2.12 2.06 1uzaA1 VAL 107 HG13 -0.03 -0.00 -0.29 -0.04 0.97 0.61 1uzaA1 VAL 107 HG23 0.10 0.07 -0.12 -0.04 0.95 0.96 1uzaA1 GLN 108 H -0.55 0.44 -0.01 -0.55 8.47 7.80 1uzaA1 GLN 108 HA -0.80 0.00 0.25 -0.75 4.36 3.06 1uzaA1 GLN 108 HB2 -2.03 0.03 0.00 -0.04 2.15 0.11 1uzaA1 GLN 108 HB3 -0.72 0.14 0.19 -0.04 2.02 1.59 1uzaA1 GLN 108 HG2 -0.31 -0.01 -0.35 -0.04 2.40 1.69 1uzaA1 GLN 108 HG3 -0.45 -0.01 -0.11 -0.04 2.39 1.79 1uzaA1 GLN 108 HE21 -0.18 -0.01 -0.02 -0.04 6.97 6.72 1uzaA1 GLN 108 HE22 -0.21 -0.02 -0.03 -0.04 7.69 7.39 1uzaA1 ASP 109 H -0.23 0.20 -0.14 -0.55 8.40 7.68 1uzaA1 ASP 109 HA -0.08 0.08 0.45 -0.75 4.63 4.32 1uzaA1 ASP 109 HB2 -0.09 0.01 0.02 -0.04 2.71 2.60 1uzaA1 ASP 109 HB3 -0.06 0.02 0.00 -0.04 2.70 2.63 1uzaA1 GLN 110 H -0.08 0.19 -0.25 -0.55 8.47 7.78 1uzaA1 GLN 110 HA -0.01 0.05 0.52 -0.75 4.36 4.17 1uzaA1 GLN 110 HB2 -0.01 0.10 0.14 -0.04 2.15 2.34 1uzaA1 GLN 110 HB3 -0.00 0.01 0.02 -0.04 2.02 2.01 1uzaA1 GLN 110 HG2 -0.02 0.01 0.07 -0.04 2.40 2.42 1uzaA1 GLN 110 HG3 -0.05 -0.06 0.06 -0.04 2.39 2.30 1uzaA1 GLN 110 HE21 -0.06 0.48 0.14 -0.04 6.97 7.48 1uzaA1 GLN 110 HE22 -0.07 -0.02 0.10 -0.04 7.69 7.66 1uzaA1 VAL 111 H 0.02 0.57 -0.04 -0.55 8.24 8.24 1uzaA1 VAL 111 HA 0.11 0.02 0.34 -0.75 4.13 3.85 1uzaA1 VAL 111 HB 0.23 0.06 0.04 -0.04 2.12 2.42 1uzaA1 VAL 111 HG13 0.38 -0.00 -0.18 -0.04 0.97 1.12 1uzaA1 VAL 111 HG23 0.35 0.03 -0.10 -0.04 0.95 1.19 1uzaA1 GLU 112 H 0.06 0.66 -0.11 -0.55 8.60 8.67 1uzaA1 GLU 112 HA 0.19 0.04 0.35 -0.75 4.29 4.12 1uzaA1 GLU 112 HB2 0.05 0.04 0.10 -0.04 2.09 2.23 1uzaA1 GLU 112 HB3 0.12 -0.01 -0.01 -0.04 1.99 2.05 1uzaA1 GLU 112 HG2 0.28 0.00 -0.04 -0.04 2.34 2.54 1uzaA1 GLU 112 HG3 0.20 0.02 0.04 -0.04 2.34 2.56 1uzaA1 SER 113 H 0.04 0.46 -0.22 -0.55 8.46 8.20 1uzaA1 SER 113 HA 0.06 0.04 0.45 -0.75 4.49 4.28 1uzaA1 SER 113 HB2 0.03 -0.06 0.07 -0.04 3.95 3.95 1uzaA1 SER 113 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 1uzaA1 LEU 114 H 0.05 0.65 -0.09 -0.55 8.37 8.44 1uzaA1 LEU 114 HA 0.04 0.02 0.53 -0.75 4.35 4.19 1uzaA1 LEU 114 HB2 0.05 0.12 0.11 -0.04 1.64 1.88 1uzaA1 LEU 114 HB3 0.04 -0.08 0.00 -0.04 1.64 1.57 1uzaA1 LEU 114 HG 0.03 0.05 0.08 -0.04 1.64 1.76 1uzaA1 LEU 114 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1uzaA1 LEU 114 HD23 0.03 -0.03 0.02 -0.04 0.89 0.88 1uzaA1 VAL 115 H 0.08 0.65 -0.10 -0.55 8.24 8.32 1uzaA1 VAL 115 HA 0.03 0.02 0.53 -0.75 4.13 3.95 1uzaA1 VAL 115 HB 0.12 0.10 0.09 -0.04 2.12 2.39 1uzaA1 VAL 115 HG13 -0.13 -0.00 -0.15 -0.04 0.97 0.65 1uzaA1 VAL 115 HG23 0.08 0.00 -0.01 -0.04 0.95 0.98 1uzaA1 LYS 116 H 0.12 0.54 -0.18 -0.55 8.42 8.35 1uzaA1 LYS 116 HA 0.21 0.04 0.40 -0.75 4.32 4.22 1uzaA1 LYS 116 HB2 0.17 0.07 0.13 -0.04 1.87 2.20 1uzaA1 LYS 116 HB3 0.09 0.07 0.15 -0.04 1.79 2.06 1uzaA1 LYS 116 HG2 0.08 -0.03 -0.17 -0.04 1.46 1.30 1uzaA1 LYS 116 HG3 0.14 0.00 0.02 -0.04 1.46 1.58 1uzaA1 LYS 116 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 1uzaA1 LYS 116 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.64 1uzaA1 LYS 116 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1uzaA1 LYS 116 HE3 0.05 0.03 -0.01 -0.04 2.99 3.01 1uzaA1 GLN 117 H 0.06 0.44 -0.29 -0.55 8.47 8.14 1uzaA1 GLN 117 HA 0.03 0.01 0.38 -0.75 4.36 4.03 1uzaA1 GLN 117 HB2 0.04 0.03 0.13 -0.04 2.15 2.30 1uzaA1 GLN 117 HB3 0.04 0.10 0.18 -0.04 2.02 2.30 1uzaA1 GLN 117 HG2 0.03 0.01 -0.21 -0.04 2.40 2.19 1uzaA1 GLN 117 HG3 0.02 -0.03 0.03 -0.04 2.39 2.37 1uzaA1 GLN 117 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1uzaA1 GLN 117 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 1uzaA1 GLN 118 H 0.05 0.46 -0.16 -0.55 8.47 8.27 1uzaA1 GLN 118 HA 0.13 0.00 0.41 -0.75 4.36 4.15 1uzaA1 GLN 118 HB2 0.03 0.12 0.16 -0.04 2.15 2.42 1uzaA1 GLN 118 HB3 0.06 -0.03 -0.03 -0.04 2.02 1.98 1uzaA1 GLN 118 HG2 0.05 0.11 0.08 -0.04 2.40 2.60 1uzaA1 GLN 118 HG3 0.03 -0.03 -0.02 -0.04 2.39 2.34 1uzaA1 GLN 118 HE21 0.09 -0.02 -0.06 -0.04 6.97 6.94 1uzaA1 GLN 118 HE22 0.07 -0.01 -0.04 -0.04 7.69 7.67 1uzaA1 ALA 119 H 0.02 0.69 -0.07 -0.55 8.40 8.50 1uzaA1 ALA 119 HA 0.02 0.11 0.28 -0.75 4.34 4.00 1uzaA1 ALA 119 HB3 -0.06 0.00 0.04 -0.04 1.41 1.35 1uzaA1 SER 120 H 0.05 0.53 -0.30 -0.55 8.46 8.19 1uzaA1 SER 120 HA 0.03 0.01 0.40 -0.75 4.49 4.18 1uzaA1 SER 120 HB2 0.01 0.08 0.12 -0.04 3.95 4.12 1uzaA1 SER 120 HB3 0.00 -0.10 0.02 -0.04 3.93 3.81 1uzaA1 GLN 121 H -0.07 0.33 -0.34 -0.55 8.47 7.85 1uzaA1 GLN 121 HA -0.21 0.06 0.67 -0.75 4.36 4.12 1uzaA1 GLN 121 HB2 -0.22 -0.06 0.09 -0.04 2.15 1.92 1uzaA1 GLN 121 HB3 -0.31 0.12 0.15 -0.04 2.02 1.94 1uzaA1 GLN 121 HG2 -0.68 -0.07 -0.02 -0.04 2.40 1.58 1uzaA1 GLN 121 HG3 -1.67 0.01 -0.32 -0.04 2.39 0.37 1uzaA1 GLN 121 HE21 -0.21 -0.05 0.05 -0.04 6.97 6.73 1uzaA1 GLN 121 HE22 -0.48 -0.02 0.02 -0.04 7.69 7.16 1uzaA1 TYR 122 H -0.07 0.57 -0.16 -0.55 8.29 8.08 1uzaA1 TYR 122 HA -0.22 0.13 0.93 -0.75 4.56 4.65 1uzaA1 TYR 122 HB2 -0.52 0.06 0.14 -0.04 3.06 2.70 1uzaA1 TYR 122 HB3 -1.42 -0.10 0.10 -0.04 2.98 1.52 1uzaA1 TYR 122 HD2 -0.35 0.12 0.02 -0.04 7.15 6.89 1uzaA1 TYR 122 HE2 -0.09 -0.04 -0.03 -0.04 6.85 6.65 1uzaA1 PRO 123 HA 0.07 0.23 0.37 -0.51 4.44 4.61 1uzaA1 PRO 123 HB2 0.05 -0.06 0.01 -0.04 2.28 2.25 1uzaA1 PRO 123 HB3 0.04 0.07 0.10 -0.04 2.02 2.19 1uzaA1 PRO 123 HG2 0.03 -0.07 0.00 -0.04 2.03 1.95 1uzaA1 PRO 123 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 1uzaA1 PRO 123 HD2 -0.05 0.09 -0.05 -0.04 3.68 3.63 1uzaA1 PRO 123 HD3 -0.07 0.27 -0.54 -0.04 3.65 3.27 1uzaA1 ASP 124 H 0.13 0.02 -0.37 -0.55 8.40 7.63 1uzaA1 ASP 124 HA 0.11 0.15 0.75 -0.75 4.63 4.89 1uzaA1 ASP 124 HB2 0.12 -0.02 0.09 -0.04 2.71 2.86 1uzaA1 ASP 124 HB3 0.11 -0.04 0.03 -0.04 2.70 2.76 1uzaA1 TYR 125 H 0.31 0.42 -0.15 -0.55 8.29 8.32 1uzaA1 TYR 125 HA 0.02 0.11 0.45 -0.75 4.56 4.39 1uzaA1 TYR 125 HB2 0.06 0.19 0.07 -0.04 3.06 3.33 1uzaA1 TYR 125 HB3 -0.01 0.01 -0.22 -0.04 2.98 2.72 1uzaA1 TYR 125 HD2 -0.03 -0.05 -0.30 -0.04 7.15 6.72 1uzaA1 TYR 125 HE2 -0.10 -0.06 -0.12 -0.04 6.85 6.53 1uzaA1 ALA 126 H 0.03 0.52 0.43 -0.55 8.40 8.84 1uzaA1 ALA 126 HA 0.07 0.20 0.76 -0.75 4.34 4.61 1uzaA1 ALA 126 HB3 0.04 0.01 0.20 -0.04 1.41 1.62 1uzaA1 LEU 127 H 0.06 0.69 0.35 -0.55 8.37 8.92 1uzaA1 LEU 127 HA 0.03 0.20 1.05 -0.75 4.35 4.88 1uzaA1 LEU 127 HB2 0.04 -0.04 0.10 -0.04 1.64 1.70 1uzaA1 LEU 127 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 1uzaA1 LEU 127 HG -0.09 0.16 -0.08 -0.04 1.64 1.59 1uzaA1 LEU 127 HD13 -0.58 -0.03 -0.08 -0.04 0.93 0.20 1uzaA1 LEU 127 HD23 -0.10 0.02 -0.15 -0.04 0.89 0.61 1uzaA1 THR 128 H 0.06 0.75 0.38 -0.55 8.28 8.92 1uzaA1 THR 128 HA 0.16 0.26 1.07 -0.75 4.39 5.13 1uzaA1 THR 128 HB 0.06 -0.06 -0.00 -0.04 4.32 4.28 1uzaA1 THR 128 HG23 0.20 -0.02 -0.18 -0.04 1.22 1.18 1uzaA1 VAL 129 H 0.17 0.62 0.41 -0.55 8.24 8.88 1uzaA1 VAL 129 HA 0.11 0.26 1.11 -0.75 4.13 4.86 1uzaA1 VAL 129 HB 0.09 -0.05 0.11 -0.04 2.12 2.24 1uzaA1 VAL 129 HG13 0.23 -0.02 0.06 -0.04 0.97 1.21 1uzaA1 VAL 129 HG23 0.13 0.03 -0.18 -0.04 0.95 0.89 1uzaA1 THR 130 H 0.13 0.67 0.46 -0.55 8.28 8.99 1uzaA1 THR 130 HA 0.19 0.29 0.81 -0.75 4.39 4.92 1uzaA1 THR 130 HB 0.18 -0.03 -0.23 -0.04 4.32 4.20 1uzaA1 THR 130 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 1uzaA1 GLY 131 H 0.26 0.46 0.36 -0.55 8.43 8.96 1uzaA1 GLY 131 HA2 0.18 0.09 0.29 -0.51 4.01 4.06 1uzaA1 GLY 131 HA3 0.20 0.15 0.33 -0.51 4.01 4.19 1uzaA1 HIS 132 H 0.23 0.32 0.16 -0.55 8.41 8.58 1uzaA1 HIS 132 HA 0.10 0.31 0.94 -0.75 4.63 5.23 1uzaA1 HIS 132 HB2 0.02 0.03 -0.05 -0.04 3.26 3.23 1uzaA1 HIS 132 HB3 0.22 -0.00 0.11 -0.04 3.20 3.48 1uzaA1 HIS 132 HD2 -0.45 -0.08 -0.13 -0.04 6.97 6.27 1uzaA1 HIS 132 HE1 -0.28 -0.06 -0.02 -0.04 7.75 7.35 1uzaA1 SER 133 H -0.23 0.72 0.22 -0.55 8.46 8.63 1uzaA1 SER 133 HA -0.02 0.37 0.38 -0.75 4.49 4.47 1uzaA1 SER 133 HB2 -0.61 0.08 -0.05 -0.04 3.95 3.33 1uzaA1 SER 133 HB3 0.07 -0.16 0.24 -0.04 3.93 4.03 1uzaA1 LEU 134 H 0.04 0.08 0.30 -0.55 8.37 8.24 1uzaA1 LEU 134 HA -0.51 0.07 0.52 -0.75 4.35 3.68 1uzaA1 LEU 134 HB2 0.10 0.02 0.16 -0.04 1.64 1.88 1uzaA1 LEU 134 HB3 0.05 -0.11 0.20 -0.04 1.64 1.73 1uzaA1 LEU 134 HG -0.08 -0.04 -0.00 -0.04 1.64 1.47 1uzaA1 LEU 134 HD13 0.19 -0.00 -0.03 -0.04 0.93 1.05 1uzaA1 LEU 134 HD23 0.01 0.03 -0.29 -0.04 0.89 0.60 1uzaA1 GLY 135 H 0.01 0.28 -0.20 -0.55 8.43 7.98 1uzaA1 GLY 135 HA2 0.04 0.08 0.20 -0.51 4.01 3.82 1uzaA1 GLY 135 HA3 0.10 0.16 -0.13 -0.51 4.01 3.63 1uzaA1 ALA 136 H -0.02 0.24 -1.04 -0.55 8.40 7.03 1uzaA1 ALA 136 HA 0.05 0.11 0.31 -0.75 4.34 4.06 1uzaA1 ALA 136 HB3 -0.00 0.06 -0.07 -0.04 1.41 1.36 1uzaA1 SER 137 H -0.27 0.40 -0.17 -0.55 8.46 7.87 1uzaA1 SER 137 HA -0.13 0.05 0.49 -0.75 4.49 4.15 1uzaA1 SER 137 HB2 -1.06 0.07 0.10 -0.04 3.95 3.02 1uzaA1 SER 137 HB3 -0.33 -0.04 -0.01 -0.04 3.93 3.50 1uzaA1 MET 138 H -0.29 0.58 -0.16 -0.55 8.47 8.06 1uzaA1 MET 138 HA -0.25 -0.00 0.46 -0.75 4.52 3.98 1uzaA1 MET 138 HB2 -0.39 0.13 0.05 -0.04 2.15 1.90 1uzaA1 MET 138 HB3 -1.35 -0.02 -0.10 -0.04 2.03 0.52 1uzaA1 MET 138 HG2 -0.23 0.14 -0.00 -0.04 2.63 2.50 1uzaA1 MET 138 HG3 -0.21 0.02 -0.10 -0.04 2.56 2.23 1uzaA1 MET 138 HE3 -0.25 0.03 -0.25 -0.04 2.10 1.59 1uzaA1 ALA 139 H -0.05 0.44 -0.50 -0.55 8.40 7.74 1uzaA1 ALA 139 HA 0.23 0.01 0.28 -0.75 4.34 4.11 1uzaA1 ALA 139 HB3 0.14 0.07 -0.17 -0.04 1.41 1.40 1uzaA1 ALA 140 H -0.10 0.49 -0.25 -0.55 8.40 7.98 1uzaA1 ALA 140 HA -0.27 0.03 0.35 -0.75 4.34 3.70 1uzaA1 ALA 140 HB3 -0.07 0.02 0.01 -0.04 1.41 1.33 1uzaA1 LEU 141 H -0.18 0.55 -0.21 -0.55 8.37 7.98 1uzaA1 LEU 141 HA -0.28 0.01 0.39 -0.75 4.35 3.72 1uzaA1 LEU 141 HB2 -0.29 0.13 0.10 -0.04 1.64 1.55 1uzaA1 LEU 141 HB3 -0.76 -0.05 -0.05 -0.04 1.64 0.75 1uzaA1 LEU 141 HG -0.84 -0.05 -0.03 -0.04 1.64 0.68 1uzaA1 LEU 141 HD13 -0.22 0.04 -0.06 -0.04 0.93 0.64 1uzaA1 LEU 141 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 1uzaA1 THR 142 H -0.26 0.57 -0.22 -0.55 8.28 7.82 1uzaA1 THR 142 HA -0.61 -0.02 0.31 -0.75 4.39 3.31 1uzaA1 THR 142 HB 0.15 0.11 0.11 -0.04 4.32 4.66 1uzaA1 THR 142 HG23 0.33 -0.02 -0.18 -0.04 1.22 1.31 1uzaA1 ALA 143 H -0.05 0.67 -0.19 -0.55 8.40 8.28 1uzaA1 ALA 143 HA 0.15 0.02 0.25 -0.75 4.34 4.00 1uzaA1 ALA 143 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 1uzaA1 ALA 144 H 0.00 0.56 -0.31 -0.55 8.40 8.10 1uzaA1 ALA 144 HA 0.35 0.02 0.45 -0.75 4.34 4.39 1uzaA1 ALA 144 HB3 0.26 0.02 0.04 -0.04 1.41 1.68 1uzaA1 GLN 145 H 0.01 0.51 -0.21 -0.55 8.47 8.23 1uzaA1 GLN 145 HA 0.13 0.00 0.32 -0.75 4.36 4.06 1uzaA1 GLN 145 HB2 -0.10 -0.01 0.05 -0.04 2.15 2.05 1uzaA1 GLN 145 HB3 0.12 0.09 0.07 -0.04 2.02 2.26 1uzaA1 GLN 145 HG2 0.18 0.01 -0.03 -0.04 2.40 2.52 1uzaA1 GLN 145 HG3 0.55 -0.08 -0.06 -0.04 2.39 2.77 1uzaA1 GLN 145 HE21 0.14 0.00 -0.09 -0.04 6.97 6.98 1uzaA1 GLN 145 HE22 0.14 0.03 -0.04 -0.04 7.69 7.77 1uzaA1 LEU 146 H 0.17 0.55 -0.15 -0.55 8.37 8.39 1uzaA1 LEU 146 HA 0.32 0.00 0.24 -0.75 4.35 4.16 1uzaA1 LEU 146 HB2 0.21 0.07 0.03 -0.04 1.64 1.92 1uzaA1 LEU 146 HB3 0.29 -0.01 -0.05 -0.04 1.64 1.83 1uzaA1 LEU 146 HG 0.21 0.19 -0.04 -0.04 1.64 1.96 1uzaA1 LEU 146 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.86 1uzaA1 LEU 146 HD23 0.29 -0.02 -0.11 -0.04 0.89 1.02 1uzaA1 SER 147 H 0.21 0.53 -0.33 -0.55 8.46 8.32 1uzaA1 SER 147 HA 0.06 0.08 0.36 -0.75 4.49 4.23 1uzaA1 SER 147 HB2 -0.18 -0.03 0.10 -0.04 3.95 3.80 1uzaA1 SER 147 HB3 0.10 0.07 0.09 -0.04 3.93 4.15 1uzaA1 ALA 148 H 0.15 0.36 -0.45 -0.55 8.40 7.92 1uzaA1 ALA 148 HA 0.09 0.02 0.49 -0.75 4.34 4.19 1uzaA1 ALA 148 HB3 0.11 0.00 0.07 -0.04 1.41 1.55 1uzaA1 THR 149 H 0.05 0.45 -0.23 -0.55 8.28 8.00 1uzaA1 THR 149 HA -0.09 0.18 1.01 -0.75 4.39 4.73 1uzaA1 THR 149 HB -0.44 -0.06 0.12 -0.04 4.32 3.90 1uzaA1 THR 149 HG23 -0.06 -0.03 -0.15 -0.04 1.22 0.94 1uzaA1 TYR 150 H 0.11 0.43 0.15 -0.55 8.29 8.43 1uzaA1 TYR 150 HA 0.04 0.13 0.86 -0.75 4.56 4.83 1uzaA1 TYR 150 HB2 0.06 -0.00 -0.07 -0.04 3.06 3.01 1uzaA1 TYR 150 HB3 0.05 0.12 0.04 -0.04 2.98 3.16 1uzaA1 TYR 150 HD2 0.07 0.02 0.00 -0.04 7.15 7.20 1uzaA1 TYR 150 HE2 0.07 -0.05 -0.08 -0.04 6.85 6.76 1uzaA1 ASP 151 H 0.19 0.17 0.15 -0.55 8.40 8.35 1uzaA1 ASP 151 HA 0.04 0.11 0.76 -0.75 4.63 4.78 1uzaA1 ASP 151 HB2 0.08 0.09 0.04 -0.04 2.71 2.87 1uzaA1 ASP 151 HB3 0.04 -0.03 0.06 -0.04 2.70 2.73 1uzaA1 ASN 152 H 0.00 0.13 0.19 -0.55 8.53 8.31 1uzaA1 ASN 152 HA 0.02 0.04 0.35 -0.75 4.76 4.41 1uzaA1 ASN 152 HB2 0.06 0.20 -0.20 -0.04 2.88 2.89 1uzaA1 ASN 152 HB3 0.05 -0.05 0.22 -0.04 2.79 2.97 1uzaA1 ASN 152 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 1uzaA1 ASN 152 HD22 0.05 0.09 -0.14 -0.04 7.74 7.71 1uzaA1 VAL 153 H -0.03 0.08 -0.01 -0.55 8.24 7.74 1uzaA1 VAL 153 HA 0.10 0.39 0.97 -0.75 4.13 4.84 1uzaA1 VAL 153 HB -0.08 -0.02 0.05 -0.04 2.12 2.03 1uzaA1 VAL 153 HG13 0.27 -0.00 -0.13 -0.04 0.97 1.06 1uzaA1 VAL 153 HG23 0.11 -0.01 -0.39 -0.04 0.95 0.62 1uzaA1 ARG 154 H 0.18 0.67 0.51 -0.55 8.46 9.26 1uzaA1 ARG 154 HA 0.26 0.30 0.97 -0.75 4.34 5.11 1uzaA1 ARG 154 HB2 0.24 0.00 0.09 -0.04 1.90 2.19 1uzaA1 ARG 154 HB3 0.21 0.00 0.08 -0.04 1.80 2.05 1uzaA1 ARG 154 HG2 0.16 0.00 -0.13 -0.04 1.67 1.66 1uzaA1 ARG 154 HG3 0.14 0.05 -0.34 -0.04 1.67 1.48 1uzaA1 ARG 154 HD2 0.25 0.00 -0.03 -0.04 3.22 3.40 1uzaA1 ARG 154 HD3 0.14 0.01 -0.06 -0.04 3.22 3.27 1uzaA1 LEU 155 H 0.02 0.72 0.42 -0.55 8.37 8.98 1uzaA1 LEU 155 HA 0.03 0.26 1.01 -0.75 4.35 4.90 1uzaA1 LEU 155 HB2 -0.42 0.04 -0.12 -0.04 1.64 1.10 1uzaA1 LEU 155 HB3 -0.62 -0.06 0.18 -0.04 1.64 1.10 1uzaA1 LEU 155 HG -0.42 -0.08 -0.32 -0.04 1.64 0.78 1uzaA1 LEU 155 HD13 -0.11 0.06 -0.24 -0.04 0.93 0.60 1uzaA1 LEU 155 HD23 -1.30 -0.02 -0.12 -0.04 0.89 -0.59 1uzaA1 TYR 156 H 0.25 0.69 0.35 -0.55 8.29 9.03 1uzaA1 TYR 156 HA 0.10 0.25 1.10 -0.75 4.56 5.26 1uzaA1 TYR 156 HB2 0.11 -0.03 0.19 -0.04 3.06 3.29 1uzaA1 TYR 156 HB3 0.00 -0.01 0.06 -0.04 2.98 2.99 1uzaA1 TYR 156 HD2 -0.06 0.00 -0.10 -0.04 7.15 6.96 1uzaA1 TYR 156 HE2 -0.48 -0.01 -0.13 -0.04 6.85 6.19 1uzaA1 THR 157 H -0.08 0.60 0.38 -0.55 8.28 8.63 1uzaA1 THR 157 HA -0.03 0.27 1.15 -0.75 4.39 5.03 1uzaA1 THR 157 HB -0.00 -0.08 0.08 -0.04 4.32 4.28 1uzaA1 THR 157 HG23 -0.00 0.01 -0.19 -0.04 1.22 1.00 1uzaA1 PHE 158 H 0.06 0.43 0.34 -0.55 8.34 8.61 1uzaA1 PHE 158 HA -0.10 0.32 1.02 -0.75 4.62 5.10 1uzaA1 PHE 158 HB2 -0.11 -0.07 0.11 -0.04 3.15 3.03 1uzaA1 PHE 158 HB3 -0.81 0.01 0.04 -0.04 3.06 2.26 1uzaA1 PHE 158 HD2 0.03 0.02 -0.12 -0.04 7.28 7.17 1uzaA1 PHE 158 HE2 0.18 0.01 -0.19 -0.04 7.38 7.34 1uzaA1 PHE 158 HZ 0.01 0.02 -0.08 -0.04 7.32 7.22 1uzaA1 GLY 159 H 0.08 0.60 0.31 -0.55 8.43 8.88 1uzaA1 GLY 159 HA2 0.30 0.01 0.36 -0.51 4.01 4.17 1uzaA1 GLY 159 HA3 0.13 0.02 0.35 -0.51 4.01 3.99 1uzaA1 GLU 160 H 0.04 0.11 -0.24 -0.55 8.60 7.96 1uzaA1 GLU 160 HA 0.01 0.05 0.36 -0.75 4.29 3.95 1uzaA1 GLU 160 HB2 0.02 -0.12 -0.11 -0.04 2.09 1.84 1uzaA1 GLU 160 HB3 0.06 0.01 -0.07 -0.04 1.99 1.95 1uzaA1 GLU 160 HG2 0.08 0.43 -0.20 -0.04 2.34 2.61 1uzaA1 GLU 160 HG3 -0.00 -0.15 -0.36 -0.04 2.34 1.78 1uzaA1 PRO 161 HA 0.06 0.33 0.46 -0.51 4.44 4.77 1uzaA1 PRO 161 HB2 0.05 -0.02 -0.24 -0.04 2.28 2.03 1uzaA1 PRO 161 HB3 0.02 0.15 0.06 -0.04 2.02 2.21 1uzaA1 PRO 161 HG2 -0.05 -0.06 -0.05 -0.04 2.03 1.83 1uzaA1 PRO 161 HG3 0.03 -0.00 -0.01 -0.04 2.03 2.01 1uzaA1 PRO 161 HD2 -0.09 -0.00 0.10 -0.04 3.68 3.65 1uzaA1 PRO 161 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 1uzaA1 ARG 162 H -0.12 0.63 0.13 -0.55 8.46 8.54 1uzaA1 ARG 162 HA -0.28 0.01 0.50 -0.75 4.34 3.82 1uzaA1 ARG 162 HB2 -0.22 0.08 -0.08 -0.04 1.90 1.63 1uzaA1 ARG 162 HB3 -0.05 -0.10 -0.16 -0.04 1.80 1.46 1uzaA1 ARG 162 HG2 -1.31 -0.07 -0.23 -0.04 1.67 0.02 1uzaA1 ARG 162 HG3 -0.42 0.15 -0.24 -0.04 1.67 1.11 1uzaA1 ARG 162 HD2 -0.14 0.25 -0.34 -0.04 3.22 2.95 1uzaA1 ARG 162 HD3 -0.14 -0.13 -0.61 -0.04 3.22 2.30 1uzaA1 SER 163 H 0.14 0.16 0.12 -0.55 8.46 8.34 1uzaA1 SER 163 HA 0.17 0.08 0.30 -0.75 4.49 4.29 1uzaA1 SER 163 HB2 0.24 0.01 0.04 -0.04 3.95 4.19 1uzaA1 SER 163 HB3 0.10 -0.05 0.06 -0.04 3.93 4.00 1uzaA1 GLY 164 H 0.22 0.29 -0.09 -0.55 8.43 8.30 1uzaA1 GLY 164 HA2 -0.10 -0.03 0.45 -0.51 4.01 3.82 1uzaA1 GLY 164 HA3 -0.07 0.09 0.53 -0.51 4.01 4.05 1uzaA1 ASN 165 H -0.10 0.42 0.31 -0.55 8.53 8.61 1uzaA1 ASN 165 HA -0.16 0.36 0.63 -0.75 4.76 4.83 1uzaA1 ASN 165 HB2 -0.11 -0.03 0.26 -0.04 2.88 2.96 1uzaA1 ASN 165 HB3 -0.23 0.12 0.14 -0.04 2.79 2.78 1uzaA1 ASN 165 HD21 -0.04 0.50 0.22 -0.04 7.03 7.67 1uzaA1 ASN 165 HD22 -0.08 0.07 0.08 -0.04 7.74 7.78 1uzaA1 GLN 166 H -0.03 0.27 0.11 -0.55 8.47 8.27 1uzaA1 GLN 166 HA 0.01 0.12 0.34 -0.75 4.36 4.08 1uzaA1 GLN 166 HB2 -0.01 0.08 0.02 -0.04 2.15 2.21 1uzaA1 GLN 166 HB3 -0.01 0.01 0.05 -0.04 2.02 2.04 1uzaA1 GLN 166 HG2 -0.00 0.04 -0.05 -0.04 2.40 2.35 1uzaA1 GLN 166 HG3 0.01 -0.03 -0.18 -0.04 2.39 2.14 1uzaA1 GLN 166 HE21 -0.00 0.11 -0.08 -0.04 6.97 6.95 1uzaA1 GLN 166 HE22 0.00 -0.09 -0.03 -0.04 7.69 7.53 1uzaA1 ALA 167 H 0.02 0.14 -0.10 -0.55 8.40 7.90 1uzaA1 ALA 167 HA 0.05 0.10 0.39 -0.75 4.34 4.12 1uzaA1 ALA 167 HB3 0.04 0.06 -0.11 -0.04 1.41 1.37 1uzaA1 PHE 168 H 0.16 0.06 -0.34 -0.55 8.34 7.67 1uzaA1 PHE 168 HA 0.02 0.08 0.45 -0.75 4.62 4.42 1uzaA1 PHE 168 HB2 -0.10 -0.08 0.07 -0.04 3.15 3.00 1uzaA1 PHE 168 HB3 -0.07 0.14 0.03 -0.04 3.06 3.12 1uzaA1 PHE 168 HD2 -0.11 -0.01 -0.15 -0.04 7.28 6.97 1uzaA1 PHE 168 HE2 -0.23 0.00 -0.15 -0.04 7.38 6.97 1uzaA1 PHE 168 HZ -0.38 0.06 -0.26 -0.04 7.32 6.70 1uzaA1 ALA 169 H 0.07 0.48 -0.24 -0.55 8.40 8.17 1uzaA1 ALA 169 HA -0.13 -0.03 0.24 -0.75 4.34 3.67 1uzaA1 ALA 169 HB3 0.01 0.07 -0.28 -0.04 1.41 1.17 1uzaA1 SER 170 H 0.03 0.60 -0.25 -0.55 8.46 8.29 1uzaA1 SER 170 HA -0.00 -0.00 0.46 -0.75 4.49 4.19 1uzaA1 SER 170 HB2 0.04 0.09 0.10 -0.04 3.95 4.15 1uzaA1 SER 170 HB3 0.02 -0.03 0.01 -0.04 3.93 3.89 1uzaA1 TYR 171 H 0.14 0.54 -0.18 -0.55 8.29 8.24 1uzaA1 TYR 171 HA 0.01 0.04 0.55 -0.75 4.56 4.41 1uzaA1 TYR 171 HB2 0.05 0.02 0.11 -0.04 3.06 3.21 1uzaA1 TYR 171 HB3 -0.03 0.09 0.14 -0.04 2.98 3.14 1uzaA1 TYR 171 HD2 0.03 -0.00 -0.14 -0.04 7.15 7.00 1uzaA1 TYR 171 HE2 0.10 0.07 -0.11 -0.04 6.85 6.86 1uzaA1 MET 172 H -0.05 0.60 -0.16 -0.55 8.47 8.31 1uzaA1 MET 172 HA 0.16 0.07 0.41 -0.75 4.52 4.40 1uzaA1 MET 172 HB2 -0.11 0.08 0.10 -0.04 2.15 2.18 1uzaA1 MET 172 HB3 -0.06 -0.06 -0.06 -0.04 2.03 1.81 1uzaA1 MET 172 HG2 -0.73 0.20 0.02 -0.04 2.63 2.07 1uzaA1 MET 172 HG3 -0.66 -0.08 -0.09 -0.04 2.56 1.69 1uzaA1 MET 172 HE3 -0.74 -0.02 -0.10 -0.04 2.10 1.20 1uzaA1 ASN 173 H -0.01 0.50 -0.25 -0.55 8.53 8.23 1uzaA1 ASN 173 HA 0.03 -0.07 0.34 -0.75 4.76 4.30 1uzaA1 ASN 173 HB2 -0.02 0.12 0.17 -0.04 2.88 3.11 1uzaA1 ASN 173 HB3 -0.03 -0.07 0.01 -0.04 2.79 2.65 1uzaA1 ASN 173 HD21 -0.04 0.05 -0.04 -0.04 7.03 6.96 1uzaA1 ASN 173 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.60 1uzaA1 ASP 174 H -0.06 0.54 -0.20 -0.55 8.40 8.13 1uzaA1 ASP 174 HA -0.06 -0.02 0.52 -0.75 4.63 4.32 1uzaA1 ASP 174 HB2 -0.07 -0.03 0.14 -0.04 2.71 2.71 1uzaA1 ASP 174 HB3 -0.18 0.14 0.23 -0.04 2.70 2.84 1uzaA1 ALA 175 H -0.18 0.60 -0.04 -0.55 8.40 8.23 1uzaA1 ALA 175 HA -0.24 0.04 0.28 -0.75 4.34 3.67 1uzaA1 ALA 175 HB3 -0.27 -0.00 0.05 -0.04 1.41 1.14 1uzaA1 PHE 176 H 0.14 0.38 -0.37 -0.55 8.34 7.93 1uzaA1 PHE 176 HA -0.04 0.28 0.89 -0.75 4.62 5.00 1uzaA1 PHE 176 HB2 0.03 0.08 0.05 -0.04 3.15 3.27 1uzaA1 PHE 176 HB3 -0.02 -0.25 0.05 -0.04 3.06 2.80 1uzaA1 PHE 176 HD2 -0.06 0.08 -0.10 -0.04 7.28 7.15 1uzaA1 PHE 176 HE2 -0.03 -0.04 -0.33 -0.04 7.38 6.94 1uzaA1 PHE 176 HZ -0.02 0.09 -0.27 -0.04 7.32 7.08 1uzaA1 GLN 177 H -0.03 0.42 -0.24 -0.55 8.47 8.07 1uzaA1 GLN 177 HA -0.03 0.01 0.37 -0.75 4.36 3.96 1uzaA1 GLN 177 HB2 -0.02 0.27 -0.18 -0.04 2.15 2.18 1uzaA1 GLN 177 HB3 -0.02 -0.13 0.08 -0.04 2.02 1.90 1uzaA1 GLN 177 HG2 -0.05 -0.01 0.02 -0.04 2.40 2.32 1uzaA1 GLN 177 HG3 -0.07 0.05 -0.22 -0.04 2.39 2.11 1uzaA1 GLN 177 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.87 1uzaA1 GLN 177 HE22 -0.07 0.06 -0.02 -0.04 7.69 7.62 1uzaA1 VAL 178 H -0.00 0.57 -0.00 -0.55 8.24 8.26 1uzaA1 VAL 178 HA -0.06 0.07 0.28 -0.75 4.13 3.67 1uzaA1 VAL 178 HB -0.03 0.01 0.13 -0.04 2.12 2.20 1uzaA1 VAL 178 HG13 -0.11 -0.02 -0.18 -0.04 0.97 0.62 1uzaA1 VAL 178 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.85 1uzaA1 SER 179 H -0.03 0.11 -0.36 -0.55 8.46 7.63 1uzaA1 SER 179 HA -0.03 0.02 0.16 -0.75 4.49 3.88 1uzaA1 SER 179 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 1uzaA1 SER 179 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.90 1uzaA1 SER 180 H -0.03 0.35 -0.38 -0.55 8.46 7.86 1uzaA1 SER 180 HA -0.01 0.20 0.75 -0.75 4.49 4.68 1uzaA1 SER 180 HB2 -0.00 0.10 -0.08 -0.04 3.95 3.93 1uzaA1 SER 180 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.91 1uzaA1 PRO 181 HA 0.04 0.12 0.59 -0.51 4.44 4.67 1uzaA1 PRO 181 HB2 0.07 0.02 0.04 -0.04 2.28 2.37 1uzaA1 PRO 181 HB3 0.08 0.03 0.12 -0.04 2.02 2.21 1uzaA1 PRO 181 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1uzaA1 PRO 181 HG3 -0.04 0.06 0.04 -0.04 2.03 2.05 1uzaA1 PRO 181 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 1uzaA1 PRO 181 HD3 -0.02 0.21 0.15 -0.04 3.65 3.95 1uzaA1 GLU 182 H 0.03 0.05 -0.31 -0.55 8.60 7.83 1uzaA1 GLU 182 HA 0.07 0.11 0.43 -0.75 4.29 4.15 1uzaA1 GLU 182 HB2 0.02 -0.02 0.01 -0.04 2.09 2.07 1uzaA1 GLU 182 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 1uzaA1 GLU 182 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1uzaA1 GLU 182 HG3 0.04 -0.06 0.00 -0.04 2.34 2.28 1uzaA1 THR 183 H 0.01 0.24 -0.26 -0.55 8.28 7.73 1uzaA1 THR 183 HA 0.03 0.22 1.00 -0.75 4.39 4.88 1uzaA1 THR 183 HB -0.00 0.00 0.12 -0.04 4.32 4.40 1uzaA1 THR 183 HG23 0.01 -0.04 -0.11 -0.04 1.22 1.03 1uzaA1 THR 184 H -0.02 0.06 -0.01 -0.55 8.28 7.75 1uzaA1 THR 184 HA -0.07 0.23 0.15 -0.75 4.39 3.95 1uzaA1 THR 184 HB -0.10 0.06 0.11 -0.04 4.32 4.35 1uzaA1 THR 184 HG23 -0.33 0.01 -0.00 -0.04 1.22 0.86 1uzaA1 GLN 185 H -0.01 0.62 0.32 -0.55 8.47 8.85 1uzaA1 GLN 185 HA 0.00 0.14 0.84 -0.75 4.36 4.59 1uzaA1 GLN 185 HB2 0.16 -0.01 0.21 -0.04 2.15 2.47 1uzaA1 GLN 185 HB3 0.18 0.02 0.34 -0.04 2.02 2.52 1uzaA1 GLN 185 HG2 0.01 0.18 -0.10 -0.04 2.40 2.46 1uzaA1 GLN 185 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 1uzaA1 GLN 185 HE21 0.13 -0.12 -0.06 -0.04 6.97 6.88 1uzaA1 GLN 185 HE22 0.07 0.27 -0.35 -0.04 7.69 7.63 1uzaA1 TYR 186 H -0.22 0.11 0.03 -0.55 8.29 7.66 1uzaA1 TYR 186 HA -0.28 0.28 0.93 -0.75 4.56 4.75 1uzaA1 TYR 186 HB2 -0.39 0.09 -0.01 -0.04 3.06 2.71 1uzaA1 TYR 186 HB3 -0.19 -0.11 0.18 -0.04 2.98 2.82 1uzaA1 TYR 186 HD2 -0.24 0.08 -0.20 -0.04 7.15 6.75 1uzaA1 TYR 186 HE2 -0.18 -0.06 -0.24 -0.04 6.85 6.33 1uzaA1 PHE 187 H 0.12 0.78 0.28 -0.55 8.34 8.98 1uzaA1 PHE 187 HA 0.17 0.17 0.78 -0.75 4.62 4.98 1uzaA1 PHE 187 HB2 -0.29 -0.04 0.28 -0.04 3.15 3.06 1uzaA1 PHE 187 HB3 -0.25 -0.04 0.05 -0.04 3.06 2.78 1uzaA1 PHE 187 HD2 -0.90 0.04 -0.10 -0.04 7.28 6.28 1uzaA1 PHE 187 HE2 -0.15 0.02 -0.08 -0.04 7.38 7.12 1uzaA1 PHE 187 HZ -0.02 0.12 -0.04 -0.04 7.32 7.34 1uzaA1 ARG 188 H 0.06 0.81 0.19 -0.55 8.46 8.97 1uzaA1 ARG 188 HA 0.02 0.03 0.79 -0.75 4.34 4.42 1uzaA1 ARG 188 HB2 -0.44 -0.01 -0.08 -0.04 1.90 1.32 1uzaA1 ARG 188 HB3 -0.22 0.04 -0.06 -0.04 1.80 1.51 1uzaA1 ARG 188 HG2 -0.15 -0.07 -0.22 -0.04 1.67 1.19 1uzaA1 ARG 188 HG3 -0.04 -0.07 -0.09 -0.04 1.67 1.42 1uzaA1 ARG 188 HD2 -0.31 0.00 -0.10 -0.04 3.22 2.78 1uzaA1 ARG 188 HD3 -0.17 0.06 -0.04 -0.04 3.22 3.03 1uzaA1 VAL 189 H -0.13 0.75 0.33 -0.55 8.24 8.64 1uzaA1 VAL 189 HA 0.28 0.16 0.72 -0.75 4.13 4.53 1uzaA1 VAL 189 HB -0.25 0.04 0.33 -0.04 2.12 2.20 1uzaA1 VAL 189 HG13 0.56 -0.01 0.04 -0.04 0.97 1.52 1uzaA1 VAL 189 HG23 0.08 0.01 -0.01 -0.04 0.95 0.99 1uzaA1 THR 190 H 0.34 0.65 0.46 -0.55 8.28 9.18 1uzaA1 THR 190 HA 0.48 0.05 0.90 -0.75 4.39 5.07 1uzaA1 THR 190 HB 0.26 -0.03 0.10 -0.04 4.32 4.61 1uzaA1 THR 190 HG23 0.05 0.04 -0.20 -0.04 1.22 1.07 1uzaA1 HIS 191 H 0.31 0.20 0.15 -0.55 8.41 8.52 1uzaA1 HIS 191 HA -0.09 0.26 1.12 -0.75 4.63 5.16 1uzaA1 HIS 191 HB2 -1.06 -0.02 -0.09 -0.04 3.26 2.05 1uzaA1 HIS 191 HB3 -0.73 0.05 0.10 -0.04 3.20 2.58 1uzaA1 HIS 191 HD2 -0.24 0.22 0.04 -0.04 6.97 6.95 1uzaA1 HIS 191 HE1 -0.10 -0.04 0.01 -0.04 7.75 7.58 1uzaA1 SER 192 H -0.18 0.71 0.26 -0.55 8.46 8.70 1uzaA1 SER 192 HA 0.01 0.07 0.30 -0.75 4.49 4.12 1uzaA1 SER 192 HB2 -0.17 0.00 0.14 -0.04 3.95 3.88 1uzaA1 SER 192 HB3 -0.41 0.04 0.14 -0.04 3.93 3.65 1uzaA1 ASN 193 H -0.06 0.06 0.15 -0.55 8.53 8.13 1uzaA1 ASN 193 HA 0.10 0.31 0.91 -0.75 4.76 5.33 1uzaA1 ASN 193 HB2 0.03 0.05 0.06 -0.04 2.88 2.99 1uzaA1 ASN 193 HB3 0.05 0.05 0.03 -0.04 2.79 2.88 1uzaA1 ASN 193 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 1uzaA1 ASN 193 HD22 0.02 0.15 0.01 -0.04 7.74 7.88 1uzaA1 ASP 194 H 0.07 0.64 -0.20 -0.55 8.40 8.37 1uzaA1 ASP 194 HA 0.13 -0.20 0.31 -0.75 4.63 4.11 1uzaA1 ASP 194 HB2 0.21 0.19 0.04 -0.04 2.71 3.11 1uzaA1 ASP 194 HB3 0.21 -0.02 0.07 -0.04 2.70 2.93 1uzaA1 GLY 195 H 0.06 0.11 0.16 -0.55 8.43 8.21 1uzaA1 GLY 195 HA2 0.02 0.25 0.37 -0.51 4.01 4.15 1uzaA1 GLY 195 HA3 0.01 0.00 -0.05 -0.51 4.01 3.46 1uzaA1 ILE 196 H -0.05 -0.02 -0.19 -0.55 8.25 7.43 1uzaA1 ILE 196 HA -0.06 0.05 0.32 -0.75 4.18 3.73 1uzaA1 ILE 196 HB -0.17 0.04 0.00 -0.04 1.89 1.72 1uzaA1 ILE 196 HG12 -0.68 -0.08 -0.05 -0.04 1.49 0.63 1uzaA1 ILE 196 HG13 -1.04 -0.00 -0.01 -0.04 1.21 0.12 1uzaA1 ILE 196 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.71 1uzaA1 ILE 196 HD13 -0.12 -0.01 -0.22 -0.04 0.88 0.49 1uzaA1 PRO 197 HA 0.21 0.30 0.42 -0.51 4.44 4.86 1uzaA1 PRO 197 HB2 0.06 0.02 -0.19 -0.04 2.28 2.14 1uzaA1 PRO 197 HB3 0.01 0.04 -0.02 -0.04 2.02 2.01 1uzaA1 PRO 197 HG2 0.16 -0.09 -0.04 -0.04 2.03 2.02 1uzaA1 PRO 197 HG3 0.13 0.04 -0.18 -0.04 2.03 1.98 1uzaA1 PRO 197 HD2 0.10 0.31 -0.44 -0.04 3.68 3.61 1uzaA1 PRO 197 HD3 0.15 -0.06 -0.11 -0.04 3.65 3.59 1uzaA1 ASN 198 H 0.03 0.32 -0.71 -0.55 8.53 7.63 1uzaA1 ASN 198 HA 0.02 0.10 0.77 -0.75 4.76 4.90 1uzaA1 ASN 198 HB2 0.00 0.20 0.05 -0.04 2.88 3.09 1uzaA1 ASN 198 HB3 -0.01 -0.10 0.13 -0.04 2.79 2.77 1uzaA1 ASN 198 HD21 -0.00 -0.11 -0.04 -0.04 7.03 6.84 1uzaA1 ASN 198 HD22 0.01 0.31 0.06 -0.04 7.74 8.08 1uzaA1 LEU 199 H -0.03 0.55 -0.17 -0.55 8.37 8.18 1uzaA1 LEU 199 HA -0.14 0.04 0.65 -0.75 4.35 4.14 1uzaA1 LEU 199 HB2 -0.03 0.05 0.08 -0.04 1.64 1.70 1uzaA1 LEU 199 HB3 -0.06 -0.01 -0.02 -0.04 1.64 1.51 1uzaA1 LEU 199 HG 0.00 0.08 -0.26 -0.04 1.64 1.41 1uzaA1 LEU 199 HD13 0.06 -0.04 -0.06 -0.04 0.93 0.84 1uzaA1 LEU 199 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 1uzaA1 PRO 200 HA -0.56 0.06 0.38 -0.51 4.44 3.81 1uzaA1 PRO 200 HB2 -1.08 0.07 -0.08 -0.04 2.28 1.15 1uzaA1 PRO 200 HB3 -1.16 0.01 0.11 -0.04 2.02 0.94 1uzaA1 PRO 200 HG2 -1.91 0.03 0.05 -0.04 2.03 0.16 1uzaA1 PRO 200 HG3 -1.68 0.01 0.07 -0.04 2.03 0.40 1uzaA1 PRO 200 HD2 -0.63 0.13 0.34 -0.04 3.68 3.48 1uzaA1 PRO 200 HD3 -0.39 0.10 0.20 -0.04 3.65 3.52 1uzaA1 PRO 201 HA -0.05 0.25 0.56 -0.51 4.44 4.68 1uzaA1 PRO 201 HB2 0.00 -0.14 -0.00 -0.04 2.28 2.10 1uzaA1 PRO 201 HB3 -0.01 0.08 0.15 -0.04 2.02 2.21 1uzaA1 PRO 201 HG2 0.03 0.02 0.09 -0.04 2.03 2.14 1uzaA1 PRO 201 HG3 0.02 0.09 0.13 -0.04 2.03 2.23 1uzaA1 PRO 201 HD2 -0.05 0.09 0.21 -0.04 3.68 3.90 1uzaA1 PRO 201 HD3 0.01 0.12 0.23 -0.04 3.65 3.96 1uzaA1 ALA 202 H -0.03 0.20 0.19 -0.55 8.40 8.22 1uzaA1 ALA 202 HA 0.02 0.22 0.37 -0.75 4.34 4.19 1uzaA1 ALA 202 HB3 -0.01 0.01 0.16 -0.04 1.41 1.53 1uzaA1 GLU 203 H 0.01 0.07 -0.21 -0.55 8.60 7.92 1uzaA1 GLU 203 HA 0.01 0.09 0.26 -0.75 4.29 3.90 1uzaA1 GLU 203 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1uzaA1 GLU 203 HB3 0.00 0.01 0.08 -0.04 1.99 2.04 1uzaA1 GLU 203 HG2 0.02 0.01 -0.13 -0.04 2.34 2.20 1uzaA1 GLU 203 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 1uzaA1 GLN 204 H 0.06 0.41 -0.48 -0.55 8.47 7.91 1uzaA1 GLN 204 HA 0.06 0.12 0.78 -0.75 4.36 4.57 1uzaA1 GLN 204 HB2 0.12 0.18 0.03 -0.04 2.15 2.44 1uzaA1 GLN 204 HB3 0.18 -0.00 0.13 -0.04 2.02 2.29 1uzaA1 GLN 204 HG2 0.07 0.01 0.04 -0.04 2.40 2.47 1uzaA1 GLN 204 HG3 0.05 -0.08 -0.07 -0.04 2.39 2.25 1uzaA1 GLN 204 HE21 0.16 -0.01 0.04 -0.04 6.97 7.12 1uzaA1 GLN 204 HE22 0.07 -0.02 0.01 -0.04 7.69 7.71 1uzaA1 GLY 205 H 0.04 0.43 -0.18 -0.55 8.43 8.18 1uzaA1 GLY 205 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 1uzaA1 GLY 205 HA3 -0.08 0.06 0.61 -0.51 4.01 4.10 1uzaA1 TYR 206 H 0.13 0.27 0.05 -0.55 8.29 8.19 1uzaA1 TYR 206 HA -0.05 0.20 0.71 -0.75 4.56 4.66 1uzaA1 TYR 206 HB2 -0.11 0.10 -0.23 -0.04 3.06 2.77 1uzaA1 TYR 206 HB3 -0.13 -0.00 -0.17 -0.04 2.98 2.64 1uzaA1 TYR 206 HD2 -0.07 -0.03 -0.34 -0.04 7.15 6.66 1uzaA1 TYR 206 HE2 -0.04 0.00 -0.16 -0.04 6.85 6.62 1uzaA1 ALA 207 H 0.05 0.70 0.27 -0.55 8.40 8.88 1uzaA1 ALA 207 HA -0.04 0.12 0.71 -0.75 4.34 4.38 1uzaA1 ALA 207 HB3 0.01 0.02 -0.28 -0.04 1.41 1.12 1uzaA1 HIS 208 H 0.04 0.18 0.12 -0.55 8.41 8.20 1uzaA1 HIS 208 HA 0.02 0.04 0.82 -0.75 4.63 4.76 1uzaA1 HIS 208 HB2 -0.05 -0.02 0.04 -0.04 3.26 3.19 1uzaA1 HIS 208 HB3 -0.08 0.21 -0.09 -0.04 3.20 3.20 1uzaA1 HIS 208 HD2 -0.04 -0.05 -0.03 -0.04 6.97 6.81 1uzaA1 HIS 208 HE1 0.01 0.23 -0.49 -0.04 7.75 7.46 1uzaA1 GLY 209 H 0.09 0.10 0.10 -0.55 8.43 8.17 1uzaA1 GLY 209 HA2 -0.07 0.19 0.74 -0.51 4.01 4.36 1uzaA1 GLY 209 HA3 -0.03 0.00 0.32 -0.51 4.01 3.79 1uzaA1 GLY 210 H -0.24 0.06 0.04 -0.55 8.43 7.74 1uzaA1 GLY 210 HA2 -0.63 0.01 0.34 -0.51 4.01 3.21 1uzaA1 GLY 210 HA3 -1.41 0.11 0.47 -0.51 4.01 2.68 1uzaA1 VAL 211 H -0.30 0.40 0.25 -0.55 8.24 8.04 1uzaA1 VAL 211 HA -0.21 0.18 0.88 -0.75 4.13 4.23 1uzaA1 VAL 211 HB -0.04 0.03 0.21 -0.04 2.12 2.28 1uzaA1 VAL 211 HG13 -0.42 0.00 -0.11 -0.04 0.97 0.40 1uzaA1 VAL 211 HG23 -0.12 -0.02 0.02 -0.04 0.95 0.79 1uzaA1 GLU 212 H -0.21 0.55 0.27 -0.55 8.60 8.66 1uzaA1 GLU 212 HA -0.06 0.36 0.76 -0.75 4.29 4.59 1uzaA1 GLU 212 HB2 -0.16 0.05 0.03 -0.04 2.09 1.97 1uzaA1 GLU 212 HB3 -0.13 0.02 0.16 -0.04 1.99 2.00 1uzaA1 GLU 212 HG2 0.06 -0.10 -0.32 -0.04 2.34 1.94 1uzaA1 GLU 212 HG3 -0.00 0.12 -0.02 -0.04 2.34 2.40 1uzaA1 TYR 213 H 0.25 0.54 0.19 -0.55 8.29 8.72 1uzaA1 TYR 213 HA 0.23 0.37 0.95 -0.75 4.56 5.35 1uzaA1 TYR 213 HB2 0.22 -0.07 0.09 -0.04 3.06 3.26 1uzaA1 TYR 213 HB3 0.27 -0.03 -0.01 -0.04 2.98 3.16 1uzaA1 TYR 213 HD2 0.16 -0.00 -0.14 -0.04 7.15 7.13 1uzaA1 TYR 213 HE2 0.08 0.03 -0.01 -0.04 6.85 6.91 1uzaA1 TRP 214 H 0.44 0.74 0.20 -0.55 7.97 8.81 1uzaA1 TRP 214 HA 0.15 0.07 0.68 -0.75 4.62 4.77 1uzaA1 TRP 214 HB2 0.05 -0.04 -0.03 -0.04 3.23 3.17 1uzaA1 TRP 214 HB3 0.15 0.04 0.12 -0.04 3.23 3.49 1uzaA1 TRP 214 HD1 0.05 -0.07 -0.28 -0.04 7.22 6.88 1uzaA1 TRP 214 HE1 -0.05 0.45 -0.10 -0.04 10.20 10.47 1uzaA1 TRP 214 HE3 -0.40 0.04 -0.08 -0.04 7.59 7.11 1uzaA1 TRP 214 HZ2 -0.09 0.05 -0.19 -0.04 7.44 7.16 1uzaA1 TRP 214 HZ3 -0.69 0.07 -0.07 -0.04 7.13 6.39 1uzaA1 TRP 214 HH2 -0.20 0.04 -0.10 -0.04 7.19 6.89 1uzaA1 SER 215 H 0.20 0.76 0.43 -0.55 8.46 9.30 1uzaA1 SER 215 HA 0.10 0.15 0.85 -0.75 4.49 4.83 1uzaA1 SER 215 HB2 -0.01 0.01 0.16 -0.04 3.95 4.07 1uzaA1 SER 215 HB3 -0.12 0.00 0.37 -0.04 3.93 4.15 1uzaA1 VAL 216 H -0.09 0.71 0.41 -0.55 8.24 8.72 1uzaA1 VAL 216 HA -0.38 -0.06 0.80 -0.75 4.13 3.74 1uzaA1 VAL 216 HB -0.07 0.16 0.12 -0.04 2.12 2.29 1uzaA1 VAL 216 HG13 -0.19 0.04 -0.00 -0.04 0.97 0.78 1uzaA1 VAL 216 HG23 -1.49 -0.00 -0.13 -0.04 0.95 -0.71 1uzaA1 ASP 217 H -0.08 0.07 0.14 -0.55 8.40 7.99 1uzaA1 ASP 217 HA 0.08 -0.02 0.55 -0.75 4.63 4.49 1uzaA1 ASP 217 HB2 0.01 0.02 0.08 -0.04 2.71 2.77 1uzaA1 ASP 217 HB3 0.05 0.03 0.05 -0.04 2.70 2.78 1uzaA1 PRO 218 HA -0.02 -0.06 0.42 -0.51 4.44 4.27 1uzaA1 PRO 218 HB2 -0.16 0.10 -0.07 -0.04 2.28 2.11 1uzaA1 PRO 218 HB3 -0.09 0.01 0.08 -0.04 2.02 1.98 1uzaA1 PRO 218 HG2 -0.06 0.03 0.06 -0.04 2.03 2.01 1uzaA1 PRO 218 HG3 -0.05 0.03 0.06 -0.04 2.03 2.03 1uzaA1 PRO 218 HD2 -0.03 0.12 0.35 -0.04 3.68 4.09 1uzaA1 PRO 218 HD3 -0.02 0.07 0.09 -0.04 3.65 3.74 1uzaA1 TYR 219 H -0.11 0.03 0.12 -0.55 8.29 7.77 1uzaA1 TYR 219 HA 0.06 0.32 0.23 -0.75 4.56 4.41 1uzaA1 TYR 219 HB2 0.30 -0.00 0.02 -0.04 3.06 3.34 1uzaA1 TYR 219 HB3 -0.01 -0.03 0.03 -0.04 2.98 2.93 1uzaA1 TYR 219 HD2 0.18 -0.00 -0.12 -0.04 7.15 7.16 1uzaA1 TYR 219 HE2 0.08 0.04 -0.11 -0.04 6.85 6.82 1uzaA1 SER 220 H 0.23 0.36 0.20 -0.55 8.46 8.70 1uzaA1 SER 220 HA -0.20 0.10 0.41 -0.75 4.49 4.05 1uzaA1 SER 220 HB2 -0.20 -0.09 0.15 -0.04 3.95 3.77 1uzaA1 SER 220 HB3 -0.12 0.31 -0.14 -0.04 3.93 3.94 1uzaA1 ALA 221 H -0.76 0.20 0.14 -0.55 8.40 7.43 1uzaA1 ALA 221 HA -0.13 0.10 0.59 -0.75 4.34 4.14 1uzaA1 ALA 221 HB3 -0.24 0.08 0.03 -0.04 1.41 1.25 1uzaA1 GLN 222 H -0.17 0.09 -0.10 -0.55 8.47 7.75 1uzaA1 GLN 222 HA -0.12 0.11 0.48 -0.75 4.36 4.08 1uzaA1 GLN 222 HB2 -0.09 0.06 0.07 -0.04 2.15 2.16 1uzaA1 GLN 222 HB3 -0.09 -0.01 0.08 -0.04 2.02 1.95 1uzaA1 GLN 222 HG2 -0.10 0.07 -0.18 -0.04 2.40 2.15 1uzaA1 GLN 222 HG3 -0.08 0.05 -0.06 -0.04 2.39 2.26 1uzaA1 GLN 222 HE21 -0.10 0.01 0.01 -0.04 6.97 6.84 1uzaA1 GLN 222 HE22 -0.08 0.06 -0.03 -0.04 7.69 7.60 1uzaA1 ASN 223 H -0.09 0.10 -0.63 -0.55 8.53 7.36 1uzaA1 ASN 223 HA -0.20 0.20 0.77 -0.75 4.76 4.78 1uzaA1 ASN 223 HB2 -0.05 -0.08 -0.09 -0.04 2.88 2.61 1uzaA1 ASN 223 HB3 -0.00 0.10 0.06 -0.04 2.79 2.91 1uzaA1 ASN 223 HD21 -0.01 0.08 -0.38 -0.04 7.03 6.68 1uzaA1 ASN 223 HD22 -0.02 0.20 -0.61 -0.04 7.74 7.27 1uzaA1 THR 224 H -0.11 0.30 -0.23 -0.55 8.28 7.70 1uzaA1 THR 224 HA 0.17 0.24 0.92 -0.75 4.39 4.97 1uzaA1 THR 224 HB 0.17 0.00 0.12 -0.04 4.32 4.58 1uzaA1 THR 224 HG23 0.39 -0.00 -0.27 -0.04 1.22 1.29 1uzaA1 PHE 225 H 0.46 0.52 0.23 -0.55 8.34 8.99 1uzaA1 PHE 225 HA 0.13 0.31 0.89 -0.75 4.62 5.18 1uzaA1 PHE 225 HB2 0.45 -0.12 0.04 -0.04 3.15 3.48 1uzaA1 PHE 225 HB3 0.23 0.10 -0.20 -0.04 3.06 3.15 1uzaA1 PHE 225 HD2 0.02 0.14 -0.27 -0.04 7.28 7.13 1uzaA1 PHE 225 HE2 -0.08 0.01 -0.09 -0.04 7.38 7.18 1uzaA1 PHE 225 HZ -0.02 0.00 -0.06 -0.04 7.32 7.21 1uzaA1 VAL 226 H 0.16 0.66 0.30 -0.55 8.24 8.82 1uzaA1 VAL 226 HA -0.23 0.23 0.95 -0.75 4.13 4.32 1uzaA1 VAL 226 HB 0.02 -0.04 0.25 -0.04 2.12 2.32 1uzaA1 VAL 226 HG13 -0.19 -0.01 -0.04 -0.04 0.97 0.69 1uzaA1 VAL 226 HG23 0.14 0.02 -0.08 -0.04 0.95 0.99 1uzaA1 CYS 227 H -0.19 0.79 0.33 -0.55 8.50 8.87 1uzaA1 CYS 227 HA -0.03 0.16 0.95 -0.75 4.58 4.91 1uzaA1 CYS 227 HB2 -0.09 -0.08 0.08 -0.04 2.97 2.84 1uzaA1 CYS 227 HB3 -0.09 0.06 -0.08 -0.04 2.97 2.81 1uzaA1 THR 228 H -0.05 0.25 0.24 -0.55 8.28 8.16 1uzaA1 THR 228 HA -0.10 0.19 0.90 -0.75 4.39 4.64 1uzaA1 THR 228 HB -0.06 -0.01 0.07 -0.04 4.32 4.28 1uzaA1 THR 228 HG23 -0.09 -0.00 -0.20 -0.04 1.22 0.89 1uzaA1 GLY 229 H -0.06 0.13 0.13 -0.55 8.43 8.08 1uzaA1 GLY 229 HA2 -0.04 0.03 0.34 -0.51 4.01 3.83 1uzaA1 GLY 229 HA3 -0.04 0.06 0.54 -0.51 4.01 4.06 1uzaA1 ASP 230 H -0.03 0.08 0.14 -0.55 8.40 8.04 1uzaA1 ASP 230 HA -0.03 0.23 0.45 -0.75 4.63 4.52 1uzaA1 ASP 230 HB2 -0.02 -0.01 -0.03 -0.04 2.71 2.60 1uzaA1 ASP 230 HB3 -0.02 0.01 0.10 -0.04 2.70 2.74 1uzaA1 GLU 231 H -0.04 0.05 -0.10 -0.55 8.60 7.96 1uzaA1 GLU 231 HA -0.04 0.05 0.57 -0.75 4.29 4.12 1uzaA1 GLU 231 HB2 -0.05 0.12 -0.04 -0.04 2.09 2.08 1uzaA1 GLU 231 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.94 1uzaA1 GLU 231 HG2 -0.06 0.02 -0.18 -0.04 2.34 2.08 1uzaA1 GLU 231 HG3 -0.05 0.04 -0.08 -0.04 2.34 2.20 1uzaA1 VAL 232 H -0.05 0.09 0.13 -0.55 8.24 7.87 1uzaA1 VAL 232 HA -0.08 0.08 0.59 -0.75 4.13 3.97 1uzaA1 VAL 232 HB -0.06 -0.03 0.15 -0.04 2.12 2.14 1uzaA1 VAL 232 HG13 -0.08 -0.00 -0.20 -0.04 0.97 0.64 1uzaA1 VAL 232 HG23 -0.04 0.01 0.03 -0.04 0.95 0.90 1uzaA1 GLN 233 H -0.17 0.26 0.12 -0.55 8.47 8.14 1uzaA1 GLN 233 HA -0.21 0.14 0.60 -0.75 4.36 4.13 1uzaA1 GLN 233 HB2 -0.18 -0.01 0.01 -0.04 2.15 1.93 1uzaA1 GLN 233 HB3 -0.12 0.07 -0.45 -0.04 2.02 1.48 1uzaA1 GLN 233 HG2 -0.14 0.09 -0.21 -0.04 2.40 2.09 1uzaA1 GLN 233 HG3 -0.19 -0.09 -0.35 -0.04 2.39 1.72 1uzaA1 GLN 233 HE21 -0.07 0.38 -0.06 -0.04 6.97 7.18 1uzaA1 GLN 233 HE22 -0.10 -0.05 -0.26 -0.04 7.69 7.24 1uzaA1 CYS 234 H -0.54 0.21 0.04 -0.55 8.50 7.66 1uzaA1 CYS 234 HA -2.34 0.10 0.24 -0.75 4.58 1.82 1uzaA1 CYS 234 HB2 -0.47 0.09 -0.19 -0.04 2.97 2.35 1uzaA1 CYS 234 HB3 -0.77 -0.08 0.09 -0.04 2.97 2.17 1uzaA1 CYS 235 H -0.94 0.12 0.11 -0.55 8.50 7.23 1uzaA1 CYS 235 HA -0.36 0.21 0.22 -0.75 4.58 3.89 1uzaA1 CYS 235 HB2 -0.00 -0.11 0.01 -0.04 2.97 2.83 1uzaA1 CYS 235 HB3 -0.15 0.02 0.06 -0.04 2.97 2.86 1uzaA1 GLU 236 H -0.29 0.21 -0.14 -0.55 8.60 7.84 1uzaA1 GLU 236 HA -0.07 0.06 0.11 -0.75 4.29 3.64 1uzaA1 GLU 236 HB2 -0.12 0.05 0.10 -0.04 2.09 2.07 1uzaA1 GLU 236 HB3 -0.05 -0.01 0.04 -0.04 1.99 1.93 1uzaA1 GLU 236 HG2 0.06 0.04 -0.02 -0.04 2.34 2.38 1uzaA1 GLU 236 HG3 0.02 0.04 -0.18 -0.04 2.34 2.19 1uzaA1 ALA 237 H -0.30 0.35 -0.69 -0.55 8.40 7.22 1uzaA1 ALA 237 HA -0.11 0.04 0.22 -0.75 4.34 3.74 1uzaA1 ALA 237 HB3 -0.20 0.02 -0.23 -0.04 1.41 0.95 1uzaA1 GLN 238 H -0.14 0.50 -0.42 -0.55 8.47 7.86 1uzaA1 GLN 238 HA -0.02 0.06 0.43 -0.75 4.36 4.08 1uzaA1 GLN 238 HB2 0.02 0.02 0.03 -0.04 2.15 2.18 1uzaA1 GLN 238 HB3 0.06 -0.11 0.03 -0.04 2.02 1.95 1uzaA1 GLN 238 HG2 -0.15 0.21 -0.01 -0.04 2.40 2.41 1uzaA1 GLN 238 HG3 0.29 -0.01 -0.17 -0.04 2.39 2.46 1uzaA1 GLN 238 HE21 -0.04 -0.05 -0.16 -0.04 6.97 6.68 1uzaA1 GLN 238 HE22 -0.47 0.37 -0.16 -0.04 7.69 7.39 1uzaA1 GLY 239 H -0.04 0.30 -0.30 -0.55 8.43 7.84 1uzaA1 GLY 239 HA2 -0.01 0.06 0.26 -0.51 4.01 3.81 1uzaA1 GLY 239 HA3 -0.01 0.01 0.23 -0.51 4.01 3.73 1uzaA1 GLY 240 H 0.01 0.06 -0.32 -0.55 8.43 7.64 1uzaA1 GLY 240 HA2 0.02 -0.00 0.59 -0.51 4.01 4.10 1uzaA1 GLY 240 HA3 0.03 0.31 0.18 -0.51 4.01 4.02 1uzaA1 GLN 241 H 0.02 0.12 0.10 -0.55 8.47 8.16 1uzaA1 GLN 241 HA 0.01 0.16 0.82 -0.75 4.36 4.60 1uzaA1 GLN 241 HB2 0.02 0.00 0.18 -0.04 2.15 2.30 1uzaA1 GLN 241 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 1uzaA1 GLN 241 HG2 0.01 0.20 -0.25 -0.04 2.40 2.32 1uzaA1 GLN 241 HG3 0.01 0.00 0.01 -0.04 2.39 2.37 1uzaA1 GLN 241 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 1uzaA1 GLN 241 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 1uzaA1 GLY 242 H 0.01 0.28 -0.00 -0.55 8.43 8.17 1uzaA1 GLY 242 HA2 -0.00 0.08 0.18 -0.51 4.01 3.76 1uzaA1 GLY 242 HA3 0.01 0.09 0.22 -0.51 4.01 3.82 1uzaA1 VAL 243 H 0.02 0.18 0.12 -0.55 8.24 8.01 1uzaA1 VAL 243 HA -0.03 -0.03 0.60 -0.75 4.13 3.92 1uzaA1 VAL 243 HB 0.06 0.03 0.21 -0.04 2.12 2.38 1uzaA1 VAL 243 HG13 0.19 0.01 -0.09 -0.04 0.97 1.04 1uzaA1 VAL 243 HG23 0.02 -0.00 0.03 -0.04 0.95 0.96 1uzaA1 ASN 244 H 0.13 0.03 0.27 -0.55 8.53 8.41 1uzaA1 ASN 244 HA 0.07 0.30 0.83 -0.75 4.76 5.21 1uzaA1 ASN 244 HB2 0.05 -0.09 0.16 -0.04 2.88 2.97 1uzaA1 ASN 244 HB3 0.05 0.26 -0.14 -0.04 2.79 2.91 1uzaA1 ASN 244 HD21 0.04 0.57 -0.03 -0.04 7.03 7.57 1uzaA1 ASN 244 HD22 0.04 0.03 -0.00 -0.04 7.74 7.77 1uzaA1 ASP 245 H 0.06 0.23 0.14 -0.55 8.40 8.29 1uzaA1 ASP 245 HA 0.09 0.12 0.34 -0.75 4.63 4.42 1uzaA1 ASP 245 HB2 0.05 -0.02 0.13 -0.04 2.71 2.83 1uzaA1 ASP 245 HB3 0.06 0.06 -0.00 -0.04 2.70 2.77 1uzaA1 ALA 246 H 0.06 0.07 -0.21 -0.55 8.40 7.77 1uzaA1 ALA 246 HA 0.10 0.15 0.35 -0.75 4.34 4.19 1uzaA1 ALA 246 HB3 -0.13 0.03 -0.07 -0.04 1.41 1.20 1uzaA1 HIS 247 H 0.25 0.09 -0.35 -0.55 8.41 7.85 1uzaA1 HIS 247 HA 0.38 0.06 0.46 -0.75 4.63 4.78 1uzaA1 HIS 247 HB2 0.15 -0.19 0.21 -0.04 3.26 3.39 1uzaA1 HIS 247 HB3 0.15 0.16 0.17 -0.04 3.20 3.64 1uzaA1 HIS 247 HD2 0.14 0.03 -0.06 -0.04 6.97 7.05 1uzaA1 HIS 247 HE1 -0.15 0.29 0.20 -0.04 7.75 8.04 1uzaA1 THR 248 H 0.19 0.31 -0.20 -0.55 8.28 8.02 1uzaA1 THR 248 HA 0.04 0.05 0.34 -0.75 4.39 4.06 1uzaA1 THR 248 HB 0.01 -0.05 0.10 -0.04 4.32 4.35 1uzaA1 THR 248 HG23 0.13 0.04 -0.03 -0.04 1.22 1.32 1uzaA1 THR 249 H 0.10 0.29 -0.43 -0.55 8.28 7.70 1uzaA1 THR 249 HA -0.05 0.37 0.75 -0.75 4.39 4.71 1uzaA1 THR 249 HB 0.01 0.02 0.03 -0.04 4.32 4.34 1uzaA1 THR 249 HG23 -0.05 -0.05 -0.46 -0.04 1.22 0.62 1uzaA1 TYR 250 H -0.07 0.60 0.12 -0.55 8.29 8.38 1uzaA1 TYR 250 HA -0.59 0.11 0.81 -0.75 4.56 4.13 1uzaA1 TYR 250 HB2 -0.28 0.07 0.05 -0.04 3.06 2.86 1uzaA1 TYR 250 HB3 -0.29 0.01 -0.07 -0.04 2.98 2.58 1uzaA1 TYR 250 HD2 -0.04 0.02 -0.26 -0.04 7.15 6.82 1uzaA1 TYR 250 HE2 0.20 0.02 -0.20 -0.04 6.85 6.83 1uzaA1 PHE 251 H -1.01 0.16 0.07 -0.55 8.34 7.00 1uzaA1 PHE 251 HA -1.22 -0.00 0.26 -0.75 4.62 2.91 1uzaA1 PHE 251 HB2 -0.35 0.16 -0.05 -0.04 3.15 2.87 1uzaA1 PHE 251 HB3 -0.38 0.03 0.11 -0.04 3.06 2.78 1uzaA1 PHE 251 HD2 -0.06 0.02 -0.16 -0.04 7.28 7.05 1uzaA1 PHE 251 HE2 0.28 0.03 -0.11 -0.04 7.38 7.55 1uzaA1 PHE 251 HZ 0.19 0.03 -0.06 -0.04 7.32 7.43 1uzaA1 GLY 252 H -0.56 0.05 -0.50 -0.55 8.43 6.87 1uzaA1 GLY 252 HA2 -0.04 -0.03 0.12 -0.51 4.01 3.55 1uzaA1 GLY 252 HA3 -0.04 0.11 0.17 -0.51 4.01 3.75 1uzaA1 MET 253 H -0.16 0.45 -0.60 -0.55 8.47 7.61 1uzaA1 MET 253 HA 0.21 0.10 0.78 -0.75 4.52 4.85 1uzaA1 MET 253 HB2 -0.24 0.12 0.07 -0.04 2.15 2.05 1uzaA1 MET 253 HB3 -0.28 -0.04 -0.05 -0.04 2.03 1.61 1uzaA1 MET 253 HG2 0.26 -0.01 -0.15 -0.04 2.63 2.68 1uzaA1 MET 253 HG3 -0.06 0.18 -0.26 -0.04 2.56 2.38 1uzaA1 MET 253 HE3 -0.27 0.05 -0.08 -0.04 2.10 1.75 1uzaA1 THR 254 H 0.14 0.16 0.05 -0.55 8.28 8.09 1uzaA1 THR 254 HA -0.03 0.37 0.89 -0.75 4.39 4.86 1uzaA1 THR 254 HB 0.05 -0.03 0.03 -0.04 4.32 4.32 1uzaA1 THR 254 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.12 1uzaA1 SER 255 H -0.18 0.42 0.29 -0.55 8.46 8.44 1uzaA1 SER 255 HA -0.23 -0.02 0.45 -0.75 4.49 3.94 1uzaA1 SER 255 HB2 -0.47 -0.03 0.19 -0.04 3.95 3.60 1uzaA1 SER 255 HB3 -1.71 0.01 0.11 -0.04 3.93 2.29 1uzaA1 GLY 256 H 0.25 0.43 0.28 -0.55 8.43 8.85 1uzaA1 GLY 256 HA2 0.22 -0.03 0.20 -0.51 4.01 3.89 1uzaA1 GLY 256 HA3 0.10 0.10 0.14 -0.51 4.01 3.83 1uzaA1 ALA 257 H 0.17 0.44 -0.23 -0.55 8.40 8.24 1uzaA1 ALA 257 HA -0.08 0.12 0.14 -0.75 4.34 3.76 1uzaA1 ALA 257 HB3 -0.03 -0.03 -0.00 -0.04 1.41 1.31 1uzaA1 CYS 258 H -1.12 0.03 -0.14 -0.55 8.50 6.72 1uzaA1 CYS 258 HA -2.36 0.02 0.19 -0.75 4.58 1.67 1uzaA1 CYS 258 HB2 -0.37 0.16 -0.07 -0.04 2.97 2.65 1uzaA1 CYS 258 HB3 -0.50 0.01 0.08 -0.04 2.97 2.52 1uzaA1 THR 259 H -0.81 -0.05 -0.22 -0.55 8.28 6.65 1uzaA1 THR 259 HA -0.27 0.19 0.60 -0.75 4.39 4.16 1uzaA1 THR 259 HB -0.04 0.01 0.08 -0.04 4.32 4.33 1uzaA1 THR 259 HG23 -0.11 -0.00 -0.10 -0.04 1.22 0.97 1uzaA1 TRP 260 H -0.77 -0.10 -0.29 -0.55 7.97 6.26 1uzaA1 TRP 260 HA -0.03 0.08 0.43 -0.75 4.62 4.34 1uzaA1 TRP 260 HB2 -0.06 0.07 -0.00 -0.04 3.23 3.19 1uzaA1 TRP 260 HB3 -0.06 -0.10 -0.05 -0.04 3.23 2.97 1uzaA1 TRP 260 HD1 -0.07 0.26 -0.01 -0.04 7.22 7.35 1uzaA1 TRP 260 HE1 -0.08 0.41 -0.15 -0.04 10.20 10.33 1uzaA1 TRP 260 HE3 -0.07 0.05 -0.04 -0.04 7.59 7.49 1uzaA1 TRP 260 HZ2 -0.06 0.03 -0.17 -0.04 7.44 7.21 1uzaA1 TRP 260 HZ3 -0.08 0.11 -0.04 -0.04 7.13 7.08 1uzaA1 TRP 260 HH2 -0.06 -0.04 -0.16 -0.04 7.19 6.88