============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 5 0.840 12.431 89.111 57.781 -99.200 -91.000 PHE 41 1.000 28.923 88.076 36.127 -99.200 -91.000 TYR 51 0.840 41.111 109.453 20.551 -99.200 -91.000 HIS 76 0.900 18.004 115.108 46.775 -99.200 -91.000 PHE 100 1.000 34.915 103.573 30.307 -99.200 -91.000 PHE 101 1.000 30.769 110.048 35.824 -99.200 -91.000 TYR 104 0.840 30.034 102.778 46.297 -99.200 -91.000 TYR 105 0.840 22.232 106.997 45.634 -99.200 -91.000 TYR 145 0.840 26.462 107.057 53.765 -99.200 -91.000 HIS 146 0.900 24.432 110.754 60.761 -99.200 -91.000 TYR 150 0.840 21.906 111.762 47.498 -99.200 -91.000 PHE 155 1.000 34.635 105.709 41.046 -99.200 -91.000 HIS 186 0.900 31.265 126.030 37.513 -99.200 -91.000 TYR 190 0.840 27.913 125.087 46.265 -99.200 -91.000 HIS 217 0.900 21.003 134.091 41.416 -99.200 -91.000 TYR 225 0.840 33.403 125.654 31.523 -99.200 -91.000 HIS 239 0.900 51.319 127.515 23.990 -99.200 -91.000 HIS 243 0.900 36.779 122.211 36.609 -99.200 -91.000 PHE 249 1.000 40.333 133.182 39.671 -99.200 -91.000 TRP 250 1.040 43.983 132.824 45.664 -99.200 -91.000 TRP6 250 1.020 45.054 134.766 44.837 -99.200 -91.000 TRP 270 1.040 35.286 138.158 36.300 -99.200 -91.000 TRP6 270 1.020 37.531 138.173 37.046 -99.200 -91.000 TRP 272 1.040 34.294 138.755 41.506 -99.200 -91.000 TRP6 272 1.020 34.580 138.885 43.849 -99.200 -91.000 PHE 276 1.000 30.444 133.361 42.237 -99.200 -91.000 TRP 278 1.040 22.763 138.036 48.679 -99.200 -91.000 TRP6 278 1.020 22.857 136.315 50.298 -99.200 -91.000 HIS 287 0.900 40.588 140.669 46.134 -99.200 -91.000 HIS 288 0.900 44.679 134.921 48.947 -99.200 -91.000 TYR 291 0.840 39.207 136.739 42.950 -99.200 -91.000 PHE 294 1.000 32.124 131.000 47.501 -99.200 -91.000 TRP 324 1.040 36.852 137.605 30.980 -99.200 -91.000 TRP6 324 1.020 35.376 136.004 31.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cliA1 THR 5 HA 0.02 -0.13 0.20 -0.75 4.39 3.73 1cliA1 THR 5 HB -0.01 0.00 -0.02 -0.04 4.32 4.25 1cliA1 THR 5 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1cliA1 SER 6 H -0.03 0.07 -0.05 -0.55 8.46 7.90 1cliA1 SER 6 HA -0.06 0.08 0.38 -0.75 4.49 4.14 1cliA1 SER 6 HB2 -0.02 0.00 0.14 -0.04 3.95 4.03 1cliA1 SER 6 HB3 -0.01 0.37 0.40 -0.04 3.93 4.65 1cliA1 LEU 7 H 0.01 0.16 0.08 -0.55 8.37 8.07 1cliA1 LEU 7 HA 0.04 0.07 0.40 -0.75 4.35 4.10 1cliA1 LEU 7 HB2 0.09 0.11 -0.19 -0.04 1.64 1.61 1cliA1 LEU 7 HB3 0.25 -0.18 0.17 -0.04 1.64 1.83 1cliA1 LEU 7 HG 0.10 0.02 0.09 -0.04 1.64 1.81 1cliA1 LEU 7 HD13 0.08 0.02 -0.02 -0.04 0.93 0.97 1cliA1 LEU 7 HD23 0.23 0.02 0.01 -0.04 0.89 1.11 1cliA1 SER 8 H 0.07 0.16 0.17 -0.55 8.46 8.31 1cliA1 SER 8 HA 0.01 0.23 0.59 -0.75 4.49 4.57 1cliA1 SER 8 HB2 0.03 -0.02 0.19 -0.04 3.95 4.12 1cliA1 SER 8 HB3 0.03 0.07 0.13 -0.04 3.93 4.12 1cliA1 TYR 9 H 0.12 0.04 -0.43 -0.55 8.29 7.47 1cliA1 TYR 9 HA 0.00 0.07 0.83 -0.75 4.56 4.71 1cliA1 TYR 9 HB2 0.00 0.02 0.09 -0.04 3.06 3.13 1cliA1 TYR 9 HB3 0.00 -0.08 0.03 -0.04 2.98 2.90 1cliA1 TYR 9 HD2 0.00 -0.07 -0.04 -0.04 7.15 7.01 1cliA1 TYR 9 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1cliA1 LYS 10 H -0.29 0.35 -0.12 -0.55 8.42 7.80 1cliA1 LYS 10 HA -0.31 0.11 0.79 -0.75 4.32 4.15 1cliA1 LYS 10 HB2 -0.27 0.42 0.38 -0.04 1.87 2.35 1cliA1 LYS 10 HB3 -0.24 -0.02 0.11 -0.04 1.79 1.60 1cliA1 LYS 10 HG2 -0.80 -0.01 -0.04 -0.04 1.46 0.57 1cliA1 LYS 10 HG3 -1.43 -0.17 -0.04 -0.04 1.46 -0.22 1cliA1 LYS 10 HD2 -0.24 -0.07 -0.01 -0.04 1.69 1.33 1cliA1 LYS 10 HD3 -0.22 0.01 0.09 -0.04 1.68 1.52 1cliA1 LYS 10 HE2 -0.14 0.04 0.02 -0.04 2.99 2.87 1cliA1 LYS 10 HE3 -0.14 -0.01 -0.00 -0.04 2.99 2.80 1cliA1 ASP 11 H -0.06 0.18 -0.12 -0.55 8.40 7.86 1cliA1 ASP 11 HA -0.04 0.14 0.45 -0.75 4.63 4.43 1cliA1 ASP 11 HB2 -0.01 -0.00 0.02 -0.04 2.71 2.68 1cliA1 ASP 11 HB3 -0.03 0.22 0.07 -0.04 2.70 2.92 1cliA1 ALA 12 H 0.00 -0.23 0.16 -0.55 8.40 7.79 1cliA1 ALA 12 HA 0.01 0.15 0.52 -0.75 4.34 4.27 1cliA1 ALA 12 HB3 0.01 0.04 -0.03 -0.04 1.41 1.39 1cliA1 GLY 13 H 0.02 -0.17 0.15 -0.55 8.43 7.88 1cliA1 GLY 13 HA2 0.03 0.01 0.30 -0.51 4.01 3.85 1cliA1 GLY 13 HA3 0.03 0.26 0.81 -0.51 4.01 4.60 1cliA1 VAL 14 H 0.03 0.11 0.20 -0.55 8.24 8.03 1cliA1 VAL 14 HA 0.03 0.14 0.45 -0.75 4.13 3.99 1cliA1 VAL 14 HB 0.04 0.06 0.34 -0.04 2.12 2.52 1cliA1 VAL 14 HG13 0.03 -0.04 -0.12 -0.04 0.97 0.79 1cliA1 VAL 14 HG23 0.02 -0.05 0.12 -0.04 0.95 1.00 1cliA1 ASP 15 H 0.04 0.12 0.09 -0.55 8.40 8.09 1cliA1 ASP 15 HA 0.02 -0.03 0.38 -0.75 4.63 4.25 1cliA1 ASP 15 HB2 0.02 0.03 -0.13 -0.04 2.71 2.59 1cliA1 ASP 15 HB3 0.01 0.16 0.08 -0.04 2.70 2.91 1cliA1 ILE 16 H 0.02 0.12 0.05 -0.55 8.25 7.89 1cliA1 ILE 16 HA 0.01 0.23 0.57 -0.75 4.18 4.24 1cliA1 ILE 16 HB 0.01 0.06 0.15 -0.04 1.89 2.07 1cliA1 ILE 16 HG12 0.01 -0.00 -0.10 -0.04 1.49 1.35 1cliA1 ILE 16 HG13 0.01 0.07 0.01 -0.04 1.21 1.26 1cliA1 ILE 16 HG23 0.02 0.01 0.03 -0.04 0.93 0.95 1cliA1 ILE 16 HD13 0.02 -0.04 0.08 -0.04 0.88 0.90 1cliA1 ASP 17 H -0.00 0.05 -0.45 -0.55 8.40 7.45 1cliA1 ASP 17 HA -0.02 0.21 0.92 -0.75 4.63 4.99 1cliA1 ASP 17 HB2 -0.01 0.00 0.05 -0.04 2.71 2.71 1cliA1 ASP 17 HB3 -0.02 0.01 0.18 -0.04 2.70 2.82 1cliA1 ALA 18 H -0.01 0.41 -0.28 -0.55 8.40 7.98 1cliA1 ALA 18 HA -0.03 0.08 0.55 -0.75 4.34 4.19 1cliA1 ALA 18 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 1cliA1 GLY 19 H -0.03 0.18 -0.09 -0.55 8.43 7.95 1cliA1 GLY 19 HA2 -0.06 0.10 0.52 -0.51 4.01 4.06 1cliA1 GLY 19 HA3 -0.03 0.15 0.33 -0.51 4.01 3.95 1cliA1 ASN 20 H -0.04 0.05 -0.25 -0.55 8.53 7.76 1cliA1 ASN 20 HA -0.04 0.15 0.37 -0.75 4.76 4.48 1cliA1 ASN 20 HB2 -0.03 -0.00 0.08 -0.04 2.88 2.88 1cliA1 ASN 20 HB3 -0.04 0.06 -0.02 -0.04 2.79 2.75 1cliA1 ASN 20 HD21 -0.04 0.07 0.05 -0.04 7.03 7.07 1cliA1 ASN 20 HD22 -0.03 -0.06 0.08 -0.04 7.74 7.69 1cliA1 ALA 21 H -0.04 0.27 -0.38 -0.55 8.40 7.70 1cliA1 ALA 21 HA -0.04 0.10 0.42 -0.75 4.34 4.07 1cliA1 ALA 21 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 1cliA1 LEU 22 H -0.07 0.31 -0.36 -0.55 8.37 7.70 1cliA1 LEU 22 HA -0.10 0.02 0.51 -0.75 4.35 4.02 1cliA1 LEU 22 HB2 -0.15 0.01 0.07 -0.04 1.64 1.52 1cliA1 LEU 22 HB3 -0.12 0.17 0.06 -0.04 1.64 1.71 1cliA1 LEU 22 HG -0.15 0.04 -0.18 -0.04 1.64 1.31 1cliA1 LEU 22 HD13 -0.18 -0.03 -0.07 -0.04 0.93 0.61 1cliA1 LEU 22 HD23 -0.36 -0.00 -0.10 -0.04 0.89 0.38 1cliA1 VAL 23 H -0.06 0.34 -0.31 -0.55 8.24 7.66 1cliA1 VAL 23 HA -0.05 0.07 0.43 -0.75 4.13 3.82 1cliA1 VAL 23 HB -0.05 0.02 0.06 -0.04 2.12 2.11 1cliA1 VAL 23 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.85 1cliA1 VAL 23 HG23 -0.04 0.07 -0.04 -0.04 0.95 0.89 1cliA1 GLY 24 H -0.05 0.07 -0.79 -0.55 8.43 7.12 1cliA1 GLY 24 HA2 -0.03 0.13 0.65 -0.51 4.01 4.25 1cliA1 GLY 24 HA3 -0.04 0.02 0.27 -0.51 4.01 3.75 1cliA1 ARG 25 H -0.05 0.24 -0.08 -0.55 8.46 8.01 1cliA1 ARG 25 HA -0.04 0.07 0.46 -0.75 4.34 4.08 1cliA1 ARG 25 HB2 -0.05 0.01 0.12 -0.04 1.90 1.94 1cliA1 ARG 25 HB3 -0.07 0.01 0.23 -0.04 1.80 1.93 1cliA1 ARG 25 HG2 -0.07 -0.02 -0.02 -0.04 1.67 1.52 1cliA1 ARG 25 HG3 -0.06 0.02 -0.28 -0.04 1.67 1.32 1cliA1 ARG 25 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 1cliA1 ARG 25 HD3 -0.04 0.03 0.03 -0.04 3.22 3.20 1cliA1 ILE 26 H -0.06 0.41 -0.00 -0.55 8.25 8.05 1cliA1 ILE 26 HA -0.04 0.13 0.60 -0.75 4.18 4.12 1cliA1 ILE 26 HB -0.04 -0.06 0.17 -0.04 1.89 1.92 1cliA1 ILE 26 HG12 -0.08 -0.08 0.01 -0.04 1.49 1.30 1cliA1 ILE 26 HG13 -0.08 0.16 0.15 -0.04 1.21 1.40 1cliA1 ILE 26 HG23 -0.06 -0.01 0.02 -0.04 0.93 0.84 1cliA1 ILE 26 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.63 1cliA1 LYS 27 H -0.03 0.42 -0.75 -0.55 8.42 7.51 1cliA1 LYS 27 HA -0.02 0.11 0.25 -0.75 4.32 3.90 1cliA1 LYS 27 HB2 -0.03 0.20 0.01 -0.04 1.87 2.02 1cliA1 LYS 27 HB3 -0.02 -0.09 0.13 -0.04 1.79 1.76 1cliA1 LYS 27 HG2 -0.02 -0.04 -0.22 -0.04 1.46 1.15 1cliA1 LYS 27 HG3 -0.02 0.04 0.00 -0.04 1.46 1.44 1cliA1 LYS 27 HD2 -0.02 0.04 0.03 -0.04 1.69 1.70 1cliA1 LYS 27 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.59 1cliA1 LYS 27 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1cliA1 LYS 27 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1cliA1 GLY 28 H -0.02 0.18 0.01 -0.55 8.43 8.06 1cliA1 GLY 28 HA2 -0.01 0.09 0.37 -0.51 4.01 3.95 1cliA1 GLY 28 HA3 -0.01 0.07 0.28 -0.51 4.01 3.83 1cliA1 VAL 29 H -0.02 0.07 -0.44 -0.55 8.24 7.30 1cliA1 VAL 29 HA -0.02 0.08 0.38 -0.75 4.13 3.82 1cliA1 VAL 29 HB -0.03 0.11 0.05 -0.04 2.12 2.22 1cliA1 VAL 29 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.79 1cliA1 VAL 29 HG23 -0.03 -0.01 -0.00 -0.04 0.95 0.87 1cliA1 VAL 30 H -0.01 0.44 -0.14 -0.55 8.24 7.98 1cliA1 VAL 30 HA 0.00 0.00 0.42 -0.75 4.13 3.80 1cliA1 VAL 30 HB -0.01 0.17 0.14 -0.04 2.12 2.38 1cliA1 VAL 30 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.89 1cliA1 VAL 30 HG23 -0.00 -0.02 -0.00 -0.04 0.95 0.89 1cliA1 LYS 31 H -0.01 0.28 -0.21 -0.55 8.42 7.93 1cliA1 LYS 31 HA 0.00 0.05 0.44 -0.75 4.32 4.06 1cliA1 LYS 31 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 1cliA1 LYS 31 HB3 -0.01 0.08 0.07 -0.04 1.79 1.90 1cliA1 LYS 31 HG2 -0.00 0.00 0.07 -0.04 1.46 1.48 1cliA1 LYS 31 HG3 -0.01 -0.06 0.00 -0.04 1.46 1.35 1cliA1 LYS 31 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.54 1cliA1 LYS 31 HD3 -0.00 0.05 -0.06 -0.04 1.68 1.63 1cliA1 LYS 31 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1cliA1 LYS 31 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1cliA1 LYS 32 H -0.01 0.38 -0.31 -0.55 8.42 7.93 1cliA1 LYS 32 HA -0.00 0.04 0.40 -0.75 4.32 4.00 1cliA1 LYS 32 HB2 -0.01 0.21 0.14 -0.04 1.87 2.17 1cliA1 LYS 32 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.76 1cliA1 LYS 32 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1cliA1 LYS 32 HG3 -0.01 0.10 0.05 -0.04 1.46 1.56 1cliA1 LYS 32 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 1cliA1 LYS 32 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1cliA1 LYS 32 HE2 -0.01 0.07 0.01 -0.04 2.99 3.01 1cliA1 LYS 32 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1cliA1 THR 33 H 0.01 0.31 -0.48 -0.55 8.28 7.56 1cliA1 THR 33 HA 0.01 0.18 0.65 -0.75 4.39 4.47 1cliA1 THR 33 HB 0.02 0.11 0.20 -0.04 4.32 4.61 1cliA1 THR 33 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 1cliA1 ARG 34 H 0.01 0.32 -0.25 -0.55 8.46 7.98 1cliA1 ARG 34 HA 0.03 -0.13 0.36 -0.75 4.34 3.85 1cliA1 ARG 34 HB2 0.01 -0.02 0.20 -0.04 1.90 2.05 1cliA1 ARG 34 HB3 0.01 0.06 0.15 -0.04 1.80 1.98 1cliA1 ARG 34 HG2 0.01 0.10 -0.13 -0.04 1.67 1.61 1cliA1 ARG 34 HG3 0.01 -0.08 0.04 -0.04 1.67 1.61 1cliA1 ARG 34 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 1cliA1 ARG 34 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1cliA1 ARG 35 H 0.04 -0.00 0.21 -0.55 8.46 8.15 1cliA1 ARG 35 HA 0.03 0.23 0.75 -0.75 4.34 4.59 1cliA1 ARG 35 HB2 0.06 -0.09 0.15 -0.04 1.90 1.98 1cliA1 ARG 35 HB3 0.05 -0.13 0.15 -0.04 1.80 1.83 1cliA1 ARG 35 HG2 0.04 -0.01 0.06 -0.04 1.67 1.71 1cliA1 ARG 35 HG3 0.04 0.15 -0.11 -0.04 1.67 1.71 1cliA1 ARG 35 HD2 0.05 0.63 0.21 -0.04 3.22 4.07 1cliA1 ARG 35 HD3 0.08 -0.06 0.17 -0.04 3.22 3.37 1cliA1 PRO 36 HA 0.02 0.13 0.44 -0.51 4.44 4.52 1cliA1 PRO 36 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 1cliA1 PRO 36 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 1cliA1 PRO 36 HG2 0.02 0.03 0.09 -0.04 2.03 2.12 1cliA1 PRO 36 HG3 0.02 0.07 0.06 -0.04 2.03 2.13 1cliA1 PRO 36 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 1cliA1 PRO 36 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 1cliA1 GLU 37 H 0.04 0.11 -0.18 -0.55 8.60 8.02 1cliA1 GLU 37 HA 0.03 0.04 0.27 -0.75 4.29 3.88 1cliA1 GLU 37 HB2 0.07 0.01 -0.03 -0.04 2.09 2.10 1cliA1 GLU 37 HB3 0.06 0.15 -0.10 -0.04 1.99 2.06 1cliA1 GLU 37 HG2 0.08 0.06 -0.41 -0.04 2.34 2.03 1cliA1 GLU 37 HG3 0.05 -0.03 -0.20 -0.04 2.34 2.12 1cliA1 VAL 38 H 0.03 0.16 -0.42 -0.55 8.24 7.46 1cliA1 VAL 38 HA -0.00 0.04 0.56 -0.75 4.13 3.98 1cliA1 VAL 38 HB 0.01 0.11 0.09 -0.04 2.12 2.28 1cliA1 VAL 38 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1cliA1 VAL 38 HG23 0.04 -0.04 0.06 -0.04 0.95 0.96 1cliA1 MET 39 H -0.02 0.35 0.14 -0.55 8.47 8.40 1cliA1 MET 39 HA -0.00 0.14 0.82 -0.75 4.52 4.73 1cliA1 MET 39 HB2 -0.01 -0.08 0.02 -0.04 2.15 2.04 1cliA1 MET 39 HB3 -0.01 -0.02 -0.01 -0.04 2.03 1.95 1cliA1 MET 39 HG2 0.00 -0.00 -0.01 -0.04 2.63 2.58 1cliA1 MET 39 HG3 0.00 0.15 -0.14 -0.04 2.56 2.53 1cliA1 MET 39 HE3 0.01 0.01 -0.03 -0.04 2.10 2.04 1cliA1 GLY 40 H -0.00 0.10 0.13 -0.55 8.43 8.11 1cliA1 GLY 40 HA2 -0.00 0.00 0.36 -0.51 4.01 3.86 1cliA1 GLY 40 HA3 -0.00 -0.03 0.35 -0.51 4.01 3.82 1cliA1 GLY 41 H -0.01 0.20 0.13 -0.55 8.43 8.21 1cliA1 GLY 41 HA2 -0.01 -0.06 0.48 -0.51 4.01 3.91 1cliA1 GLY 41 HA3 -0.02 0.12 0.48 -0.51 4.01 4.08 1cliA1 LEU 42 H -0.02 0.00 -0.02 -0.55 8.37 7.79 1cliA1 LEU 42 HA -0.02 0.10 0.41 -0.75 4.35 4.08 1cliA1 LEU 42 HB2 -0.01 0.31 0.10 -0.04 1.64 1.99 1cliA1 LEU 42 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 1cliA1 LEU 42 HG -0.02 0.01 0.02 -0.04 1.64 1.62 1cliA1 LEU 42 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 1cliA1 LEU 42 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1cliA1 GLY 43 H -0.03 0.23 0.09 -0.55 8.43 8.17 1cliA1 GLY 43 HA2 -0.05 0.02 0.35 -0.51 4.01 3.82 1cliA1 GLY 43 HA3 -0.06 0.17 0.70 -0.51 4.01 4.31 1cliA1 GLY 44 H -0.04 -0.10 -0.27 -0.55 8.43 7.47 1cliA1 GLY 44 HA2 -0.16 0.08 0.36 -0.51 4.01 3.78 1cliA1 GLY 44 HA3 -0.02 0.04 0.30 -0.51 4.01 3.83 1cliA1 PHE 45 H 0.09 0.09 0.14 -0.55 8.34 8.12 1cliA1 PHE 45 HA -0.01 0.07 0.38 -0.75 4.62 4.30 1cliA1 PHE 45 HB2 -0.02 -0.02 0.13 -0.04 3.15 3.20 1cliA1 PHE 45 HB3 -0.02 0.02 0.04 -0.04 3.06 3.06 1cliA1 PHE 45 HD2 -0.01 0.00 0.08 -0.04 7.28 7.30 1cliA1 PHE 45 HE2 -0.01 -0.00 0.02 -0.04 7.38 7.35 1cliA1 PHE 45 HZ -0.01 -0.01 0.02 -0.04 7.32 7.28 1cliA1 GLY 46 H 0.11 0.13 -0.13 -0.55 8.43 7.99 1cliA1 GLY 46 HA2 0.01 0.17 0.73 -0.51 4.01 4.40 1cliA1 GLY 46 HA3 0.02 0.02 0.17 -0.51 4.01 3.71 1cliA1 ALA 47 H -0.07 0.14 0.07 -0.55 8.40 7.99 1cliA1 ALA 47 HA -0.06 0.10 0.73 -0.75 4.34 4.35 1cliA1 ALA 47 HB3 -0.14 0.04 -0.01 -0.04 1.41 1.27 1cliA1 LEU 48 H -0.07 0.27 0.16 -0.55 8.37 8.19 1cliA1 LEU 48 HA -0.10 0.14 0.83 -0.75 4.35 4.46 1cliA1 LEU 48 HB2 -0.03 0.08 0.08 -0.04 1.64 1.73 1cliA1 LEU 48 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 1cliA1 LEU 48 HG -0.02 0.07 -0.04 -0.04 1.64 1.61 1cliA1 LEU 48 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1cliA1 LEU 48 HD23 -0.03 -0.00 -0.25 -0.04 0.89 0.56 1cliA1 CYS 49 H -0.08 0.22 0.05 -0.55 8.50 8.14 1cliA1 CYS 49 HA -0.02 0.11 0.62 -0.75 4.58 4.54 1cliA1 CYS 49 HB2 -0.16 0.02 -0.38 -0.04 2.97 2.40 1cliA1 CYS 49 HB3 -0.11 -0.04 -0.07 -0.04 2.97 2.71 1cliA1 ALA 50 H 0.02 0.70 0.12 -0.55 8.40 8.69 1cliA1 ALA 50 HA 0.03 0.02 0.48 -0.75 4.34 4.11 1cliA1 ALA 50 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1cliA1 LEU 51 H 0.05 0.08 0.13 -0.55 8.37 8.08 1cliA1 LEU 51 HA 0.08 0.17 0.66 -0.75 4.35 4.50 1cliA1 LEU 51 HB2 0.06 -0.03 0.07 -0.04 1.64 1.69 1cliA1 LEU 51 HB3 0.07 0.09 0.00 -0.04 1.64 1.76 1cliA1 LEU 51 HG 0.05 -0.02 -0.08 -0.04 1.64 1.55 1cliA1 LEU 51 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.88 1cliA1 LEU 51 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.77 1cliA1 PRO 52 HA 0.09 0.03 0.48 -0.51 4.44 4.53 1cliA1 PRO 52 HB2 0.41 -0.07 0.05 -0.04 2.28 2.63 1cliA1 PRO 52 HB3 0.13 0.04 0.11 -0.04 2.02 2.26 1cliA1 PRO 52 HG2 0.25 0.09 0.07 -0.04 2.03 2.40 1cliA1 PRO 52 HG3 0.13 0.08 0.07 -0.04 2.03 2.28 1cliA1 PRO 52 HD2 0.14 0.04 0.16 -0.04 3.68 3.99 1cliA1 PRO 52 HD3 0.09 0.21 0.21 -0.04 3.65 4.12 1cliA1 GLN 53 H 0.04 0.11 0.17 -0.55 8.47 8.25 1cliA1 GLN 53 HA 0.05 0.20 0.44 -0.75 4.36 4.30 1cliA1 GLN 53 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 1cliA1 GLN 53 HB3 0.02 0.02 0.11 -0.04 2.02 2.14 1cliA1 GLN 53 HG2 0.01 -0.06 0.12 -0.04 2.40 2.42 1cliA1 GLN 53 HG3 -0.01 0.03 -0.10 -0.04 2.39 2.27 1cliA1 GLN 53 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1cliA1 GLN 53 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1cliA1 LYS 54 H -0.05 0.01 -0.24 -0.55 8.42 7.58 1cliA1 LYS 54 HA -0.09 0.08 0.32 -0.75 4.32 3.88 1cliA1 LYS 54 HB2 -0.26 0.02 -0.00 -0.04 1.87 1.59 1cliA1 LYS 54 HB3 -0.15 -0.01 0.05 -0.04 1.79 1.64 1cliA1 LYS 54 HG2 -0.22 -0.09 -0.03 -0.04 1.46 1.07 1cliA1 LYS 54 HG3 -1.02 0.02 -0.17 -0.04 1.46 0.25 1cliA1 LYS 54 HD2 -0.20 0.01 -0.01 -0.04 1.69 1.45 1cliA1 LYS 54 HD3 -0.34 0.04 -0.03 -0.04 1.68 1.31 1cliA1 LYS 54 HE2 -0.84 -0.05 -0.12 -0.04 2.99 1.94 1cliA1 LYS 54 HE3 -0.29 -0.01 -0.06 -0.04 2.99 2.59 1cliA1 TYR 55 H 0.01 0.18 -0.41 -0.55 8.29 7.51 1cliA1 TYR 55 HA 0.00 -0.02 0.46 -0.75 4.56 4.25 1cliA1 TYR 55 HB2 0.01 0.17 -0.03 -0.04 3.06 3.17 1cliA1 TYR 55 HB3 0.01 -0.10 -0.16 -0.04 2.98 2.69 1cliA1 TYR 55 HD2 0.01 0.01 -0.11 -0.04 7.15 7.02 1cliA1 TYR 55 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.77 1cliA1 ARG 56 H 0.11 -0.04 0.13 -0.55 8.46 8.11 1cliA1 ARG 56 HA 0.05 0.24 0.80 -0.75 4.34 4.67 1cliA1 ARG 56 HB2 0.04 -0.11 0.12 -0.04 1.90 1.91 1cliA1 ARG 56 HB3 0.03 0.01 0.06 -0.04 1.80 1.85 1cliA1 ARG 56 HG2 0.02 0.02 0.06 -0.04 1.67 1.73 1cliA1 ARG 56 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1cliA1 ARG 56 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1cliA1 ARG 56 HD3 0.01 0.17 -0.29 -0.04 3.22 3.07 1cliA1 GLU 57 H 0.08 -0.03 0.04 -0.55 8.60 8.14 1cliA1 GLU 57 HA 0.03 0.26 0.78 -0.75 4.29 4.61 1cliA1 GLU 57 HB2 0.03 0.01 -0.02 -0.04 2.09 2.08 1cliA1 GLU 57 HB3 0.03 -0.17 0.26 -0.04 1.99 2.08 1cliA1 GLU 57 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1cliA1 GLU 57 HG3 0.02 0.08 0.06 -0.04 2.34 2.45 1cliA1 PRO 58 HA -0.07 0.09 0.52 -0.51 4.44 4.46 1cliA1 PRO 58 HB2 -0.11 0.04 -0.12 -0.04 2.28 2.05 1cliA1 PRO 58 HB3 -0.05 -0.00 -0.06 -0.04 2.02 1.87 1cliA1 PRO 58 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 1cliA1 PRO 58 HG3 0.03 0.09 -0.07 -0.04 2.03 2.03 1cliA1 PRO 58 HD2 0.04 0.20 -0.03 -0.04 3.68 3.85 1cliA1 PRO 58 HD3 0.09 0.11 -0.61 -0.04 3.65 3.20 1cliA1 VAL 59 H -0.13 0.47 0.35 -0.55 8.24 8.38 1cliA1 VAL 59 HA -0.04 0.12 0.88 -0.75 4.13 4.33 1cliA1 VAL 59 HB -0.05 0.06 0.09 -0.04 2.12 2.18 1cliA1 VAL 59 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.76 1cliA1 VAL 59 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.85 1cliA1 LEU 60 H -0.05 0.13 0.14 -0.55 8.37 8.05 1cliA1 LEU 60 HA -0.10 0.34 0.88 -0.75 4.35 4.71 1cliA1 LEU 60 HB2 -0.03 -0.04 0.12 -0.04 1.64 1.64 1cliA1 LEU 60 HB3 -0.06 0.02 0.03 -0.04 1.64 1.58 1cliA1 LEU 60 HG -0.03 -0.03 -0.03 -0.04 1.64 1.51 1cliA1 LEU 60 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 1cliA1 LEU 60 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.67 1cliA1 VAL 61 H -0.10 0.60 0.29 -0.55 8.24 8.47 1cliA1 VAL 61 HA -0.04 0.16 0.85 -0.75 4.13 4.34 1cliA1 VAL 61 HB -0.06 -0.11 -0.02 -0.04 2.12 1.88 1cliA1 VAL 61 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.86 1cliA1 VAL 61 HG23 -0.05 0.04 -0.25 -0.04 0.95 0.65 1cliA1 SER 62 H -0.03 0.25 0.18 -0.55 8.46 8.31 1cliA1 SER 62 HA -0.06 0.35 1.02 -0.75 4.49 5.04 1cliA1 SER 62 HB2 -0.02 0.00 0.07 -0.04 3.95 3.96 1cliA1 SER 62 HB3 -0.06 -0.02 -0.11 -0.04 3.93 3.69 1cliA1 GLY 63 H -0.02 0.48 0.37 -0.55 8.43 8.71 1cliA1 GLY 63 HA2 0.01 0.09 0.65 -0.51 4.01 4.25 1cliA1 GLY 63 HA3 -0.00 0.08 0.30 -0.51 4.01 3.87 1cliA1 THR 64 H -0.01 0.26 0.25 -0.55 8.28 8.24 1cliA1 THR 64 HA -0.21 0.38 1.09 -0.75 4.39 4.90 1cliA1 THR 64 HB 0.11 -0.02 0.01 -0.04 4.32 4.38 1cliA1 THR 64 HG23 0.01 -0.02 0.01 -0.04 1.22 1.19 1cliA1 ASP 65 H -0.24 0.47 0.38 -0.55 8.40 8.47 1cliA1 ASP 65 HA -0.04 0.11 0.77 -0.75 4.63 4.71 1cliA1 ASP 65 HB2 0.01 -0.06 -0.27 -0.04 2.71 2.36 1cliA1 ASP 65 HB3 0.03 0.08 -0.09 -0.04 2.70 2.68 1cliA1 GLY 66 H -0.00 0.21 0.24 -0.55 8.43 8.34 1cliA1 GLY 66 HA2 -0.00 0.27 1.05 -0.51 4.01 4.81 1cliA1 GLY 66 HA3 0.00 -0.03 0.41 -0.51 4.01 3.89 1cliA1 VAL 67 H 0.02 0.13 0.26 -0.55 8.24 8.10 1cliA1 VAL 67 HA 0.02 0.26 0.71 -0.75 4.13 4.37 1cliA1 VAL 67 HB -0.00 -0.04 0.16 -0.04 2.12 2.19 1cliA1 VAL 67 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.75 1cliA1 VAL 67 HG23 0.03 0.02 -0.06 -0.04 0.95 0.91 1cliA1 GLY 68 H 0.01 0.04 0.16 -0.55 8.43 8.09 1cliA1 GLY 68 HA2 0.03 0.08 0.36 -0.51 4.01 3.96 1cliA1 GLY 68 HA3 0.04 0.27 0.92 -0.51 4.01 4.74 1cliA1 THR 69 H 0.06 0.18 0.17 -0.55 8.28 8.14 1cliA1 THR 69 HA 0.01 0.11 0.46 -0.75 4.39 4.22 1cliA1 THR 69 HB 0.12 -0.12 -0.09 -0.04 4.32 4.20 1cliA1 THR 69 HG23 0.06 0.03 0.01 -0.04 1.22 1.28 1cliA1 LYS 70 H -0.07 0.22 -0.60 -0.55 8.42 7.42 1cliA1 LYS 70 HA -0.36 0.08 0.31 -0.75 4.32 3.59 1cliA1 LYS 70 HB2 -0.79 0.00 -0.03 -0.04 1.87 1.02 1cliA1 LYS 70 HB3 -0.26 0.06 -0.13 -0.04 1.79 1.42 1cliA1 LYS 70 HG2 -0.32 -0.08 0.01 -0.04 1.46 1.03 1cliA1 LYS 70 HG3 -0.96 0.01 0.00 -0.04 1.46 0.47 1cliA1 LYS 70 HD2 -0.55 0.11 0.08 -0.04 1.69 1.28 1cliA1 LYS 70 HD3 -0.21 -0.10 -0.00 -0.04 1.68 1.33 1cliA1 LYS 70 HE2 -0.13 -0.11 -0.07 -0.04 2.99 2.63 1cliA1 LYS 70 HE3 -0.20 0.09 -0.01 -0.04 2.99 2.83 1cliA1 LEU 71 H -0.08 0.25 -0.62 -0.55 8.37 7.37 1cliA1 LEU 71 HA -0.08 0.11 0.55 -0.75 4.35 4.19 1cliA1 LEU 71 HB2 -0.09 0.09 0.19 -0.04 1.64 1.79 1cliA1 LEU 71 HB3 -0.19 0.05 0.01 -0.04 1.64 1.47 1cliA1 LEU 71 HG -0.06 -0.04 0.06 -0.04 1.64 1.56 1cliA1 LEU 71 HD13 -0.13 0.03 0.18 -0.04 0.93 0.98 1cliA1 LEU 71 HD23 -0.17 0.01 0.05 -0.04 0.89 0.74 1cliA1 ARG 72 H -0.04 0.23 -0.01 -0.55 8.46 8.09 1cliA1 ARG 72 HA -0.02 0.07 0.41 -0.75 4.34 4.05 1cliA1 ARG 72 HB2 -0.00 -0.03 0.20 -0.04 1.90 2.03 1cliA1 ARG 72 HB3 0.02 0.06 0.00 -0.04 1.80 1.83 1cliA1 ARG 72 HG2 0.01 0.03 0.07 -0.04 1.67 1.74 1cliA1 ARG 72 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.70 1cliA1 ARG 72 HD2 0.02 0.01 0.04 -0.04 3.22 3.24 1cliA1 ARG 72 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 1cliA1 LEU 73 H -0.04 0.16 -0.59 -0.55 8.37 7.36 1cliA1 LEU 73 HA 0.00 0.12 0.65 -0.75 4.35 4.36 1cliA1 LEU 73 HB2 0.05 -0.00 -0.02 -0.04 1.64 1.62 1cliA1 LEU 73 HB3 -0.06 0.12 0.00 -0.04 1.64 1.66 1cliA1 LEU 73 HG 0.15 -0.01 -0.08 -0.04 1.64 1.66 1cliA1 LEU 73 HD13 0.00 0.01 -0.20 -0.04 0.93 0.71 1cliA1 LEU 73 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 1cliA1 ALA 74 H -0.07 0.26 -0.22 -0.55 8.40 7.82 1cliA1 ALA 74 HA -0.11 0.08 0.56 -0.75 4.34 4.11 1cliA1 ALA 74 HB3 -0.07 0.10 0.23 -0.04 1.41 1.63 1cliA1 MET 75 H -0.03 0.28 -0.32 -0.55 8.47 7.85 1cliA1 MET 75 HA 0.09 0.06 0.51 -0.75 4.52 4.43 1cliA1 MET 75 HB2 0.07 0.03 0.04 -0.04 2.15 2.25 1cliA1 MET 75 HB3 0.03 0.10 0.00 -0.04 2.03 2.12 1cliA1 MET 75 HG2 0.06 -0.03 -0.05 -0.04 2.63 2.58 1cliA1 MET 75 HG3 0.09 0.04 -0.07 -0.04 2.56 2.58 1cliA1 MET 75 HE3 0.22 0.00 0.02 -0.04 2.10 2.30 1cliA1 ASP 76 H -0.01 0.15 -0.33 -0.55 8.40 7.66 1cliA1 ASP 76 HA 0.01 0.08 0.51 -0.75 4.63 4.47 1cliA1 ASP 76 HB2 -0.00 0.03 0.19 -0.04 2.71 2.89 1cliA1 ASP 76 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 1cliA1 LEU 77 H -0.04 0.38 -0.16 -0.55 8.37 8.00 1cliA1 LEU 77 HA -0.03 0.06 0.34 -0.75 4.35 3.97 1cliA1 LEU 77 HB2 -0.07 0.02 0.03 -0.04 1.64 1.58 1cliA1 LEU 77 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.56 1cliA1 LEU 77 HG -0.03 0.09 0.09 -0.04 1.64 1.76 1cliA1 LEU 77 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1cliA1 LEU 77 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.75 1cliA1 LYS 78 H -0.08 0.09 -0.74 -0.55 8.42 7.13 1cliA1 LYS 78 HA -0.06 0.01 0.24 -0.75 4.32 3.75 1cliA1 LYS 78 HB2 -0.01 0.22 -0.07 -0.04 1.87 1.97 1cliA1 LYS 78 HB3 0.03 -0.11 0.20 -0.04 1.79 1.88 1cliA1 LYS 78 HG2 0.07 -0.08 0.01 -0.04 1.46 1.42 1cliA1 LYS 78 HG3 0.02 0.21 -0.22 -0.04 1.46 1.43 1cliA1 LYS 78 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 1cliA1 LYS 78 HD3 0.03 -0.07 -0.00 -0.04 1.68 1.59 1cliA1 LYS 78 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 1cliA1 LYS 78 HE3 0.04 -0.07 0.01 -0.04 2.99 2.93 1cliA1 ARG 79 H -0.28 0.48 -0.06 -0.55 8.46 8.05 1cliA1 ARG 79 HA -0.08 0.08 0.83 -0.75 4.34 4.42 1cliA1 ARG 79 HB2 -0.10 0.01 0.02 -0.04 1.90 1.79 1cliA1 ARG 79 HB3 -0.07 -0.09 -0.01 -0.04 1.80 1.59 1cliA1 ARG 79 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.58 1cliA1 ARG 79 HG3 -0.05 0.19 -0.33 -0.04 1.67 1.43 1cliA1 ARG 79 HD2 -0.04 -0.04 -0.07 -0.04 3.22 3.03 1cliA1 ARG 79 HD3 -0.03 0.02 -0.06 -0.04 3.22 3.11 1cliA1 HIS 80 H 0.04 0.20 0.09 -0.55 8.41 8.20 1cliA1 HIS 80 HA 0.07 0.18 0.87 -0.75 4.63 4.99 1cliA1 HIS 80 HB2 0.02 0.04 -0.00 -0.04 3.26 3.27 1cliA1 HIS 80 HB3 0.08 -0.02 0.11 -0.04 3.20 3.33 1cliA1 HIS 80 HD2 0.05 0.05 -0.16 -0.04 6.97 6.86 1cliA1 HIS 80 HE1 0.16 -0.03 -0.16 -0.04 7.75 7.68 1cliA1 ASP 81 H 0.03 0.11 0.02 -0.55 8.40 8.02 1cliA1 ASP 81 HA 0.02 0.24 0.42 -0.75 4.63 4.56 1cliA1 ASP 81 HB2 -0.00 0.10 0.12 -0.04 2.71 2.88 1cliA1 ASP 81 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 1cliA1 THR 82 H 0.01 -0.04 -0.44 -0.55 8.28 7.26 1cliA1 THR 82 HA -0.02 0.29 1.01 -0.75 4.39 4.92 1cliA1 THR 82 HB -0.02 0.05 0.06 -0.04 4.32 4.37 1cliA1 THR 82 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 1cliA1 ILE 83 H 0.03 0.07 -0.09 -0.55 8.25 7.71 1cliA1 ILE 83 HA -0.01 0.15 0.34 -0.75 4.18 3.90 1cliA1 ILE 83 HB 0.07 0.05 0.13 -0.04 1.89 2.10 1cliA1 ILE 83 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.45 1cliA1 ILE 83 HG13 0.02 -0.06 0.04 -0.04 1.21 1.17 1cliA1 ILE 83 HG23 0.19 0.03 -0.12 -0.04 0.93 0.99 1cliA1 ILE 83 HD13 -0.07 0.02 -0.07 -0.04 0.88 0.71 1cliA1 GLY 84 H 0.02 0.17 -0.42 -0.55 8.43 7.65 1cliA1 GLY 84 HA2 0.02 0.06 0.41 -0.51 4.01 3.99 1cliA1 GLY 84 HA3 -0.01 0.17 0.08 -0.51 4.01 3.74 1cliA1 ILE 85 H -0.03 0.31 -0.32 -0.55 8.25 7.66 1cliA1 ILE 85 HA -0.10 0.06 0.48 -0.75 4.18 3.87 1cliA1 ILE 85 HB -0.05 0.14 0.12 -0.04 1.89 2.06 1cliA1 ILE 85 HG12 -0.06 0.03 0.07 -0.04 1.49 1.49 1cliA1 ILE 85 HG13 -0.04 -0.16 0.12 -0.04 1.21 1.09 1cliA1 ILE 85 HG23 -0.08 0.01 -0.04 -0.04 0.93 0.78 1cliA1 ILE 85 HD13 -0.04 0.01 0.08 -0.04 0.88 0.89 1cliA1 ASP 86 H -0.03 0.21 -0.43 -0.55 8.40 7.60 1cliA1 ASP 86 HA -0.05 0.05 0.40 -0.75 4.63 4.28 1cliA1 ASP 86 HB2 -0.02 0.20 0.09 -0.04 2.71 2.94 1cliA1 ASP 86 HB3 -0.01 0.00 0.01 -0.04 2.70 2.67 1cliA1 LEU 87 H -0.02 0.21 -0.35 -0.55 8.37 7.68 1cliA1 LEU 87 HA 0.05 0.06 0.30 -0.75 4.35 4.00 1cliA1 LEU 87 HB2 0.04 0.02 0.14 -0.04 1.64 1.79 1cliA1 LEU 87 HB3 0.03 0.07 -0.02 -0.04 1.64 1.68 1cliA1 LEU 87 HG 0.09 -0.05 -0.09 -0.04 1.64 1.54 1cliA1 LEU 87 HD13 0.24 -0.01 -0.26 -0.04 0.93 0.86 1cliA1 LEU 87 HD23 0.09 -0.00 -0.12 -0.04 0.89 0.82 1cliA1 VAL 88 H -0.15 0.46 -0.17 -0.55 8.24 7.83 1cliA1 VAL 88 HA -0.30 -0.01 0.25 -0.75 4.13 3.32 1cliA1 VAL 88 HB -0.21 0.09 0.05 -0.04 2.12 2.00 1cliA1 VAL 88 HG13 -0.29 0.01 -0.38 -0.04 0.97 0.27 1cliA1 VAL 88 HG23 -0.59 0.11 0.04 -0.04 0.95 0.47 1cliA1 ALA 89 H -0.10 0.61 -0.20 -0.55 8.40 8.17 1cliA1 ALA 89 HA -0.11 -0.04 0.26 -0.75 4.34 3.70 1cliA1 ALA 89 HB3 -0.13 0.05 -0.06 -0.04 1.41 1.23 1cliA1 MET 90 H 0.02 0.43 -0.47 -0.55 8.47 7.91 1cliA1 MET 90 HA 0.19 -0.00 0.30 -0.75 4.52 4.25 1cliA1 MET 90 HB2 0.07 0.17 0.11 -0.04 2.15 2.46 1cliA1 MET 90 HB3 0.09 -0.08 -0.01 -0.04 2.03 1.98 1cliA1 MET 90 HG2 0.06 0.22 0.12 -0.04 2.63 2.99 1cliA1 MET 90 HG3 0.07 0.08 0.12 -0.04 2.56 2.78 1cliA1 MET 90 HE3 0.06 -0.01 0.06 -0.04 2.10 2.17 1cliA1 CYS 91 H 0.11 0.39 -0.18 -0.55 8.50 8.27 1cliA1 CYS 91 HA 0.06 0.04 0.31 -0.75 4.58 4.23 1cliA1 CYS 91 HB2 0.36 0.06 0.09 -0.04 2.97 3.43 1cliA1 CYS 91 HB3 0.13 -0.02 -0.14 -0.04 2.97 2.90 1cliA1 VAL 92 H 0.08 0.66 0.00 -0.55 8.24 8.43 1cliA1 VAL 92 HA 0.02 0.00 0.33 -0.75 4.13 3.72 1cliA1 VAL 92 HB -0.04 0.06 -0.05 -0.04 2.12 2.05 1cliA1 VAL 92 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1cliA1 VAL 92 HG23 0.07 0.01 -0.05 -0.04 0.95 0.95 1cliA1 ASN 93 H -0.11 0.73 -0.21 -0.55 8.53 8.39 1cliA1 ASN 93 HA -0.12 -0.03 0.49 -0.75 4.76 4.35 1cliA1 ASN 93 HB2 -0.69 0.22 0.06 -0.04 2.88 2.43 1cliA1 ASN 93 HB3 -0.89 -0.05 -0.01 -0.04 2.79 1.79 1cliA1 ASN 93 HD21 -0.29 0.24 0.14 -0.04 7.03 7.08 1cliA1 ASN 93 HD22 -0.25 -0.01 -0.08 -0.04 7.74 7.36 1cliA1 ASP 94 H -0.04 0.38 -0.40 -0.55 8.40 7.79 1cliA1 ASP 94 HA 0.03 0.06 0.66 -0.75 4.63 4.63 1cliA1 ASP 94 HB2 0.05 0.24 0.16 -0.04 2.71 3.11 1cliA1 ASP 94 HB3 0.04 -0.05 0.00 -0.04 2.70 2.65 1cliA1 LEU 95 H -0.01 0.28 -0.16 -0.55 8.37 7.94 1cliA1 LEU 95 HA -0.01 0.06 0.38 -0.75 4.35 4.02 1cliA1 LEU 95 HB2 -0.01 0.13 0.03 -0.04 1.64 1.75 1cliA1 LEU 95 HB3 -0.02 -0.02 -0.22 -0.04 1.64 1.33 1cliA1 LEU 95 HG 0.00 0.07 -0.28 -0.04 1.64 1.39 1cliA1 LEU 95 HD13 -0.03 -0.03 -0.35 -0.04 0.93 0.48 1cliA1 LEU 95 HD23 -0.03 0.01 -0.31 -0.04 0.89 0.51 1cliA1 VAL 96 H -0.02 0.33 -0.24 -0.55 8.24 7.76 1cliA1 VAL 96 HA -0.01 0.09 0.42 -0.75 4.13 3.88 1cliA1 VAL 96 HB -0.01 0.11 0.09 -0.04 2.12 2.26 1cliA1 VAL 96 HG13 -0.02 0.03 -0.21 -0.04 0.97 0.73 1cliA1 VAL 96 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 1cliA1 VAL 97 H -0.01 0.22 -0.68 -0.55 8.24 7.22 1cliA1 VAL 97 HA -0.02 -0.02 0.24 -0.75 4.13 3.58 1cliA1 VAL 97 HB 0.00 0.24 0.04 -0.04 2.12 2.36 1cliA1 VAL 97 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 1cliA1 VAL 97 HG23 0.02 0.00 -0.04 -0.04 0.95 0.88 1cliA1 GLN 98 H -0.01 0.26 -0.44 -0.55 8.47 7.73 1cliA1 GLN 98 HA -0.00 0.31 0.86 -0.75 4.36 4.77 1cliA1 GLN 98 HB2 -0.01 0.01 0.03 -0.04 2.15 2.15 1cliA1 GLN 98 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.06 1cliA1 GLN 98 HG2 -0.00 0.18 -0.00 -0.04 2.40 2.53 1cliA1 GLN 98 HG3 -0.00 -0.05 -0.12 -0.04 2.39 2.17 1cliA1 GLN 98 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 1cliA1 GLN 98 HE22 -0.01 0.05 0.01 -0.04 7.69 7.70 1cliA1 GLY 99 H -0.00 0.50 -0.42 -0.55 8.43 7.97 1cliA1 GLY 99 HA2 0.01 0.07 0.25 -0.51 4.01 3.82 1cliA1 GLY 99 HA3 0.02 0.11 0.56 -0.51 4.01 4.19 1cliA1 ALA 100 H -0.00 0.21 -0.11 -0.55 8.40 7.94 1cliA1 ALA 100 HA -0.00 0.20 0.52 -0.75 4.34 4.31 1cliA1 ALA 100 HB3 -0.04 -0.01 -0.26 -0.04 1.41 1.07 1cliA1 GLU 101 H 0.03 0.60 0.26 -0.55 8.60 8.95 1cliA1 GLU 101 HA 0.04 0.16 0.64 -0.75 4.29 4.37 1cliA1 GLU 101 HB2 0.14 0.01 0.12 -0.04 2.09 2.31 1cliA1 GLU 101 HB3 0.17 -0.04 0.25 -0.04 1.99 2.34 1cliA1 GLU 101 HG2 0.06 0.23 -0.31 -0.04 2.34 2.28 1cliA1 GLU 101 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 1cliA1 PRO 102 HA -0.03 -0.04 0.38 -0.51 4.44 4.23 1cliA1 PRO 102 HB2 0.02 0.14 -0.10 -0.04 2.28 2.30 1cliA1 PRO 102 HB3 0.03 -0.07 -0.07 -0.04 2.02 1.86 1cliA1 PRO 102 HG2 0.00 -0.02 0.06 -0.04 2.03 2.03 1cliA1 PRO 102 HG3 -0.00 -0.02 -0.00 -0.04 2.03 1.96 1cliA1 PRO 102 HD2 0.02 0.17 0.21 -0.04 3.68 4.03 1cliA1 PRO 102 HD3 0.01 0.38 0.33 -0.04 3.65 4.33 1cliA1 LEU 103 H -0.10 0.50 0.48 -0.55 8.37 8.70 1cliA1 LEU 103 HA 0.06 0.23 0.99 -0.75 4.35 4.87 1cliA1 LEU 103 HB2 -0.02 0.01 0.04 -0.04 1.64 1.62 1cliA1 LEU 103 HB3 -0.18 0.02 0.14 -0.04 1.64 1.58 1cliA1 LEU 103 HG 0.33 -0.05 -0.18 -0.04 1.64 1.69 1cliA1 LEU 103 HD13 0.11 0.02 0.04 -0.04 0.93 1.07 1cliA1 LEU 103 HD23 0.14 0.02 -0.12 -0.04 0.89 0.89 1cliA1 PHE 104 H -0.30 0.35 0.37 -0.55 8.34 8.21 1cliA1 PHE 104 HA 0.09 0.20 0.84 -0.75 4.62 5.01 1cliA1 PHE 104 HB2 0.06 -0.01 0.09 -0.04 3.15 3.24 1cliA1 PHE 104 HB3 0.04 0.08 -0.13 -0.04 3.06 3.01 1cliA1 PHE 104 HD2 0.02 0.02 -0.29 -0.04 7.28 6.99 1cliA1 PHE 104 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.23 1cliA1 PHE 104 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 1cliA1 PHE 105 H 0.37 0.68 0.41 -0.55 8.34 9.25 1cliA1 PHE 105 HA 0.15 0.33 1.19 -0.75 4.62 5.53 1cliA1 PHE 105 HB2 0.06 -0.02 -0.18 -0.04 3.15 2.97 1cliA1 PHE 105 HB3 0.09 -0.05 -0.00 -0.04 3.06 3.05 1cliA1 PHE 105 HD2 0.06 -0.03 -0.23 -0.04 7.28 7.03 1cliA1 PHE 105 HE2 0.03 -0.04 -0.11 -0.04 7.38 7.21 1cliA1 PHE 105 HZ -0.01 -0.04 -0.21 -0.04 7.32 7.02 1cliA1 LEU 106 H -0.24 0.78 0.45 -0.55 8.37 8.81 1cliA1 LEU 106 HA 0.17 0.39 1.01 -0.75 4.35 5.18 1cliA1 LEU 106 HB2 0.08 -0.03 0.03 -0.04 1.64 1.68 1cliA1 LEU 106 HB3 0.08 -0.02 -0.09 -0.04 1.64 1.57 1cliA1 LEU 106 HG 0.02 -0.00 -0.14 -0.04 1.64 1.47 1cliA1 LEU 106 HD13 0.02 -0.00 -0.20 -0.04 0.93 0.71 1cliA1 LEU 106 HD23 0.25 -0.00 -0.38 -0.04 0.89 0.72 1cliA1 ASP 107 H 0.21 0.34 0.43 -0.55 8.40 8.83 1cliA1 ASP 107 HA 0.32 0.30 1.14 -0.75 4.63 5.64 1cliA1 ASP 107 HB2 0.26 0.02 0.08 -0.04 2.71 3.03 1cliA1 ASP 107 HB3 0.40 0.01 -0.13 -0.04 2.70 2.94 1cliA1 TYR 108 H 0.33 0.59 0.36 -0.55 8.29 9.01 1cliA1 TYR 108 HA 0.16 0.15 1.07 -0.75 4.56 5.19 1cliA1 TYR 108 HB2 0.34 0.04 -0.06 -0.04 3.06 3.34 1cliA1 TYR 108 HB3 0.24 -0.09 0.21 -0.04 2.98 3.30 1cliA1 TYR 108 HD2 0.10 -0.03 -0.06 -0.04 7.15 7.12 1cliA1 TYR 108 HE2 0.08 -0.01 -0.14 -0.04 6.85 6.74 1cliA1 TYR 109 H -0.11 0.94 0.39 -0.55 8.29 8.96 1cliA1 TYR 109 HA -0.09 0.19 1.09 -0.75 4.56 4.99 1cliA1 TYR 109 HB2 -0.07 -0.03 -0.03 -0.04 3.06 2.89 1cliA1 TYR 109 HB3 -0.14 -0.01 0.21 -0.04 2.98 3.00 1cliA1 TYR 109 HD2 -0.13 -0.03 -0.19 -0.04 7.15 6.76 1cliA1 TYR 109 HE2 -0.42 -0.03 -0.14 -0.04 6.85 6.22 1cliA1 ALA 110 H -0.38 0.73 0.39 -0.55 8.40 8.59 1cliA1 ALA 110 HA -0.24 0.20 1.02 -0.75 4.34 4.57 1cliA1 ALA 110 HB3 -0.09 -0.00 -0.00 -0.04 1.41 1.27 1cliA1 THR 111 H -0.20 0.51 0.27 -0.55 8.28 8.31 1cliA1 THR 111 HA -0.68 0.17 0.63 -0.75 4.39 3.76 1cliA1 THR 111 HB -0.21 0.00 -0.22 -0.04 4.32 3.84 1cliA1 THR 111 HG23 0.07 -0.03 -0.39 -0.04 1.22 0.83 1cliA1 GLY 112 H -0.00 0.38 0.07 -0.55 8.43 8.33 1cliA1 GLY 112 HA2 0.11 -0.04 0.06 -0.51 4.01 3.63 1cliA1 GLY 112 HA3 0.08 0.23 0.30 -0.51 4.01 4.12 1cliA1 LYS 113 H 0.03 0.26 -0.01 -0.55 8.42 8.15 1cliA1 LYS 113 HA 0.02 0.17 0.72 -0.75 4.32 4.48 1cliA1 LYS 113 HB2 0.02 -0.02 -0.11 -0.04 1.87 1.72 1cliA1 LYS 113 HB3 0.02 0.07 0.04 -0.04 1.79 1.88 1cliA1 LYS 113 HG2 0.04 0.03 0.02 -0.04 1.46 1.51 1cliA1 LYS 113 HG3 0.03 -0.01 -0.05 -0.04 1.46 1.39 1cliA1 LYS 113 HD2 0.03 0.06 -0.08 -0.04 1.69 1.66 1cliA1 LYS 113 HD3 0.04 -0.07 -0.72 -0.04 1.68 0.90 1cliA1 LYS 113 HE2 0.05 0.11 0.01 -0.04 2.99 3.12 1cliA1 LYS 113 HE3 0.04 -0.06 -0.00 -0.04 2.99 2.93 1cliA1 LEU 114 H 0.01 0.19 0.00 -0.55 8.37 8.02 1cliA1 LEU 114 HA 0.03 0.05 0.41 -0.75 4.35 4.09 1cliA1 LEU 114 HB2 -0.00 0.08 -0.01 -0.04 1.64 1.67 1cliA1 LEU 114 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.67 1cliA1 LEU 114 HG -0.08 0.05 -0.11 -0.04 1.64 1.46 1cliA1 LEU 114 HD13 -0.08 -0.04 -0.11 -0.04 0.93 0.65 1cliA1 LEU 114 HD23 -0.15 -0.00 -0.21 -0.04 0.89 0.49 1cliA1 ASP 115 H -0.01 0.25 0.14 -0.55 8.40 8.23 1cliA1 ASP 115 HA -0.03 0.16 0.75 -0.75 4.63 4.76 1cliA1 ASP 115 HB2 -0.01 0.18 0.10 -0.04 2.71 2.94 1cliA1 ASP 115 HB3 -0.05 -0.04 0.26 -0.04 2.70 2.83 1cliA1 VAL 116 H -0.06 0.33 -0.03 -0.55 8.24 7.94 1cliA1 VAL 116 HA -0.13 0.05 0.26 -0.75 4.13 3.55 1cliA1 VAL 116 HB -0.06 0.05 -0.04 -0.04 2.12 2.03 1cliA1 VAL 116 HG13 -0.09 0.02 -0.06 -0.04 0.97 0.80 1cliA1 VAL 116 HG23 -0.05 0.03 0.04 -0.04 0.95 0.93 1cliA1 ASP 117 H -0.06 0.11 -0.24 -0.55 8.40 7.67 1cliA1 ASP 117 HA -0.06 0.13 0.43 -0.75 4.63 4.37 1cliA1 ASP 117 HB2 -0.03 -0.03 0.06 -0.04 2.71 2.66 1cliA1 ASP 117 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.68 1cliA1 THR 118 H -0.09 0.13 -0.14 -0.55 8.28 7.63 1cliA1 THR 118 HA -0.11 0.05 0.40 -0.75 4.39 3.98 1cliA1 THR 118 HB -0.16 0.10 0.15 -0.04 4.32 4.38 1cliA1 THR 118 HG23 -0.52 0.01 -0.08 -0.04 1.22 0.59 1cliA1 ALA 119 H -0.21 0.61 -0.08 -0.55 8.40 8.18 1cliA1 ALA 119 HA -0.52 0.03 0.36 -0.75 4.34 3.45 1cliA1 ALA 119 HB3 -0.53 0.01 -0.02 -0.04 1.41 0.83 1cliA1 SER 120 H -0.16 0.48 -0.32 -0.55 8.46 7.92 1cliA1 SER 120 HA -0.13 0.00 0.38 -0.75 4.49 3.99 1cliA1 SER 120 HB2 -0.08 0.13 0.15 -0.04 3.95 4.11 1cliA1 SER 120 HB3 -0.07 -0.04 -0.01 -0.04 3.93 3.78 1cliA1 ALA 121 H -0.08 0.43 -0.22 -0.55 8.40 7.99 1cliA1 ALA 121 HA -0.02 0.05 0.39 -0.75 4.34 4.00 1cliA1 ALA 121 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 1cliA1 VAL 122 H -0.09 0.42 -0.17 -0.55 8.24 7.85 1cliA1 VAL 122 HA 0.03 0.09 0.41 -0.75 4.13 3.91 1cliA1 VAL 122 HB -0.08 0.12 0.11 -0.04 2.12 2.23 1cliA1 VAL 122 HG13 0.13 -0.03 -0.15 -0.04 0.97 0.88 1cliA1 VAL 122 HG23 -0.19 0.07 0.05 -0.04 0.95 0.84 1cliA1 ILE 123 H -0.10 0.55 -0.12 -0.55 8.25 8.04 1cliA1 ILE 123 HA -0.02 0.00 0.37 -0.75 4.18 3.78 1cliA1 ILE 123 HB -0.08 0.11 0.13 -0.04 1.89 2.01 1cliA1 ILE 123 HG12 -0.19 0.44 0.12 -0.04 1.49 1.81 1cliA1 ILE 123 HG13 -0.15 -0.03 -0.06 -0.04 1.21 0.92 1cliA1 ILE 123 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.75 1cliA1 ILE 123 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.66 1cliA1 SER 124 H -0.05 0.63 -0.18 -0.55 8.46 8.32 1cliA1 SER 124 HA -0.03 -0.01 0.37 -0.75 4.49 4.07 1cliA1 SER 124 HB2 -0.03 0.14 0.15 -0.04 3.95 4.18 1cliA1 SER 124 HB3 -0.03 -0.04 0.07 -0.04 3.93 3.90 1cliA1 GLY 125 H -0.02 0.35 -0.48 -0.55 8.43 7.74 1cliA1 GLY 125 HA2 -0.03 0.17 0.60 -0.51 4.01 4.24 1cliA1 GLY 125 HA3 -0.02 -0.14 0.18 -0.51 4.01 3.53 1cliA1 ILE 126 H -0.03 0.50 -0.06 -0.55 8.25 8.10 1cliA1 ILE 126 HA -0.14 0.11 0.26 -0.75 4.18 3.65 1cliA1 ILE 126 HB -0.02 0.16 0.17 -0.04 1.89 2.15 1cliA1 ILE 126 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.46 1cliA1 ILE 126 HG13 0.01 0.19 0.03 -0.04 1.21 1.41 1cliA1 ILE 126 HG23 -0.14 -0.01 -0.15 -0.04 0.93 0.60 1cliA1 ILE 126 HD13 0.12 -0.02 -0.10 -0.04 0.88 0.84 1cliA1 ALA 127 H -0.04 0.66 -0.10 -0.55 8.40 8.37 1cliA1 ALA 127 HA -0.04 0.04 0.35 -0.75 4.34 3.93 1cliA1 ALA 127 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 1cliA1 GLU 128 H -0.05 0.37 -0.31 -0.55 8.60 8.07 1cliA1 GLU 128 HA -0.04 0.08 0.44 -0.75 4.29 4.01 1cliA1 GLU 128 HB2 -0.03 0.08 0.17 -0.04 2.09 2.26 1cliA1 GLU 128 HB3 -0.05 0.07 0.18 -0.04 1.99 2.15 1cliA1 GLU 128 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 1cliA1 GLU 128 HG3 -0.05 -0.03 -0.13 -0.04 2.34 2.09 1cliA1 GLY 129 H -0.09 0.46 -0.32 -0.55 8.43 7.93 1cliA1 GLY 129 HA2 -0.10 0.02 0.42 -0.51 4.01 3.84 1cliA1 GLY 129 HA3 -0.15 0.01 0.32 -0.51 4.01 3.68 1cliA1 CYS 130 H -0.12 0.44 -0.37 -0.55 8.50 7.90 1cliA1 CYS 130 HA -0.10 -0.06 0.45 -0.75 4.58 4.12 1cliA1 CYS 130 HB2 -0.05 0.12 0.12 -0.04 2.97 3.12 1cliA1 CYS 130 HB3 -0.01 0.31 -0.02 -0.04 2.97 3.21 1cliA1 LEU 131 H -0.05 0.25 -0.42 -0.55 8.37 7.61 1cliA1 LEU 131 HA -0.01 0.15 0.55 -0.75 4.35 4.28 1cliA1 LEU 131 HB2 -0.03 0.07 0.21 -0.04 1.64 1.84 1cliA1 LEU 131 HB3 -0.03 -0.01 0.06 -0.04 1.64 1.62 1cliA1 LEU 131 HG -0.01 -0.04 0.03 -0.04 1.64 1.58 1cliA1 LEU 131 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.90 1cliA1 LEU 131 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 1cliA1 GLN 132 H -0.05 0.35 -0.09 -0.55 8.47 8.13 1cliA1 GLN 132 HA -0.03 0.11 0.53 -0.75 4.36 4.22 1cliA1 GLN 132 HB2 -0.07 0.05 0.09 -0.04 2.15 2.17 1cliA1 GLN 132 HB3 -0.06 -0.06 0.09 -0.04 2.02 1.95 1cliA1 GLN 132 HG2 -0.04 -0.01 0.03 -0.04 2.40 2.34 1cliA1 GLN 132 HG3 -0.04 0.11 0.06 -0.04 2.39 2.48 1cliA1 GLN 132 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 1cliA1 GLN 132 HE22 -0.04 0.00 -0.00 -0.04 7.69 7.62 1cliA1 SER 133 H -0.04 0.20 -0.40 -0.55 8.46 7.67 1cliA1 SER 133 HA -0.03 0.04 0.77 -0.75 4.49 4.52 1cliA1 SER 133 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.88 1cliA1 SER 133 HB3 -0.05 -0.08 -0.02 -0.04 3.93 3.74 1cliA1 GLY 134 H -0.01 0.25 -0.27 -0.55 8.43 7.85 1cliA1 GLY 134 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 1cliA1 GLY 134 HA3 0.02 0.06 0.57 -0.51 4.01 4.15 1cliA1 CYS 135 H 0.02 0.08 -0.08 -0.55 8.50 7.98 1cliA1 CYS 135 HA 0.07 0.33 0.81 -0.75 4.58 5.03 1cliA1 CYS 135 HB2 0.11 -0.07 -0.77 -0.04 2.97 2.20 1cliA1 CYS 135 HB3 0.05 -0.02 -0.59 -0.04 2.97 2.37 1cliA1 SER 136 H 0.14 0.48 0.29 -0.55 8.46 8.83 1cliA1 SER 136 HA 0.07 0.27 0.83 -0.75 4.49 4.90 1cliA1 SER 136 HB2 0.11 -0.09 0.05 -0.04 3.95 3.97 1cliA1 SER 136 HB3 0.06 -0.01 -0.20 -0.04 3.93 3.74 1cliA1 LEU 137 H 0.06 0.23 0.09 -0.55 8.37 8.21 1cliA1 LEU 137 HA 0.20 0.16 0.74 -0.75 4.35 4.69 1cliA1 LEU 137 HB2 0.05 0.03 0.10 -0.04 1.64 1.77 1cliA1 LEU 137 HB3 0.05 0.02 0.23 -0.04 1.64 1.90 1cliA1 LEU 137 HG 0.15 0.00 -0.05 -0.04 1.64 1.69 1cliA1 LEU 137 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1cliA1 LEU 137 HD23 0.09 -0.02 -0.12 -0.04 0.89 0.80 1cliA1 VAL 138 H 0.15 0.37 0.23 -0.55 8.24 8.44 1cliA1 VAL 138 HA 0.02 0.26 0.89 -0.75 4.13 4.55 1cliA1 VAL 138 HB -0.10 -0.06 0.02 -0.04 2.12 1.94 1cliA1 VAL 138 HG13 0.01 0.04 -0.19 -0.04 0.97 0.78 1cliA1 VAL 138 HG23 -0.13 0.00 -0.16 -0.04 0.95 0.62 1cliA1 GLY 139 H 0.09 0.31 0.12 -0.55 8.43 8.41 1cliA1 GLY 139 HA2 0.02 0.04 0.33 -0.51 4.01 3.90 1cliA1 GLY 139 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 1cliA1 GLY 140 H 0.03 0.34 0.23 -0.55 8.43 8.49 1cliA1 GLY 140 HA2 0.12 0.12 0.58 -0.51 4.01 4.33 1cliA1 GLY 140 HA3 0.10 0.01 0.46 -0.51 4.01 4.07 1cliA1 GLU 141 H 0.15 0.58 0.45 -0.55 8.60 9.23 1cliA1 GLU 141 HA 0.04 0.18 1.01 -0.75 4.29 4.76 1cliA1 GLU 141 HB2 0.14 0.04 -0.10 -0.04 2.09 2.13 1cliA1 GLU 141 HB3 0.36 -0.05 0.06 -0.04 1.99 2.32 1cliA1 GLU 141 HG2 0.19 -0.00 -0.05 -0.04 2.34 2.44 1cliA1 GLU 141 HG3 0.09 0.04 -0.19 -0.04 2.34 2.25 1cliA1 THR 142 H -0.01 0.21 0.22 -0.55 8.28 8.15 1cliA1 THR 142 HA -0.06 0.38 1.07 -0.75 4.39 5.03 1cliA1 THR 142 HB -0.05 -0.14 0.03 -0.04 4.32 4.13 1cliA1 THR 142 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.07 1cliA1 ALA 143 H -0.13 0.65 0.40 -0.55 8.40 8.77 1cliA1 ALA 143 HA 0.01 0.17 0.92 -0.75 4.34 4.68 1cliA1 ALA 143 HB3 0.03 -0.00 -0.03 -0.04 1.41 1.36 1cliA1 GLU 144 H 0.04 0.22 0.18 -0.55 8.60 8.50 1cliA1 GLU 144 HA 0.03 0.40 1.03 -0.75 4.29 4.99 1cliA1 GLU 144 HB2 0.03 0.04 0.27 -0.04 2.09 2.38 1cliA1 GLU 144 HB3 0.03 0.21 0.15 -0.04 1.99 2.35 1cliA1 GLU 144 HG2 0.02 -0.03 -0.17 -0.04 2.34 2.12 1cliA1 GLU 144 HG3 0.01 -0.14 -0.26 -0.04 2.34 1.91 1cliA1 MET 145 H 0.11 0.58 0.09 -0.55 8.47 8.71 1cliA1 MET 145 HA 0.08 0.17 0.80 -0.75 4.52 4.82 1cliA1 MET 145 HB2 0.30 -0.07 0.12 -0.04 2.15 2.46 1cliA1 MET 145 HB3 0.09 -0.01 0.07 -0.04 2.03 2.14 1cliA1 MET 145 HG2 0.17 -0.07 -0.37 -0.04 2.63 2.33 1cliA1 MET 145 HG3 0.27 -0.01 -0.11 -0.04 2.56 2.67 1cliA1 MET 145 HE3 0.06 -0.00 -0.03 -0.04 2.10 2.09 1cliA1 PRO 146 HA 0.06 0.03 0.48 -0.51 4.44 4.50 1cliA1 PRO 146 HB2 0.02 -0.09 0.03 -0.04 2.28 2.20 1cliA1 PRO 146 HB3 0.03 0.10 -0.01 -0.04 2.02 2.10 1cliA1 PRO 146 HG2 0.03 -0.12 -0.14 -0.04 2.03 1.75 1cliA1 PRO 146 HG3 0.04 0.34 0.09 -0.04 2.03 2.46 1cliA1 PRO 146 HD2 0.04 0.02 0.07 -0.04 3.68 3.76 1cliA1 PRO 146 HD3 0.05 0.24 -0.42 -0.04 3.65 3.48 1cliA1 GLY 147 H 0.01 0.09 -0.11 -0.55 8.43 7.87 1cliA1 GLY 147 HA2 -0.02 0.12 0.40 -0.51 4.01 4.00 1cliA1 GLY 147 HA3 -0.02 -0.01 0.25 -0.51 4.01 3.72 1cliA1 MET 148 H -0.03 0.18 -0.52 -0.55 8.47 7.56 1cliA1 MET 148 HA -0.21 0.11 0.59 -0.75 4.52 4.26 1cliA1 MET 148 HB2 -0.12 -0.07 -0.01 -0.04 2.15 1.91 1cliA1 MET 148 HB3 -0.16 0.09 0.07 -0.04 2.03 1.98 1cliA1 MET 148 HG2 -1.02 -0.02 -0.24 -0.04 2.63 1.31 1cliA1 MET 148 HG3 -0.33 0.01 -0.02 -0.04 2.56 2.18 1cliA1 MET 148 HE3 -0.06 0.00 -0.05 -0.04 2.10 1.96 1cliA1 TYR 149 H 0.05 0.36 0.00 -0.55 8.29 8.16 1cliA1 TYR 149 HA -0.22 0.09 0.76 -0.75 4.56 4.43 1cliA1 TYR 149 HB2 -0.04 -0.07 0.01 -0.04 3.06 2.91 1cliA1 TYR 149 HB3 -0.04 0.09 -0.12 -0.04 2.98 2.88 1cliA1 TYR 149 HD2 -0.04 0.07 -0.20 -0.04 7.15 6.94 1cliA1 TYR 149 HE2 -0.01 -0.02 -0.16 -0.04 6.85 6.61 1cliA1 HIS 150 H -0.05 0.09 0.12 -0.55 8.41 8.04 1cliA1 HIS 150 HA 0.05 0.17 0.67 -0.75 4.63 4.77 1cliA1 HIS 150 HB2 0.04 -0.06 0.05 -0.04 3.26 3.24 1cliA1 HIS 150 HB3 0.03 0.01 0.04 -0.04 3.20 3.24 1cliA1 HIS 150 HD2 0.02 -0.07 0.08 -0.04 6.97 6.95 1cliA1 HIS 150 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 1cliA1 GLY 151 H 0.11 0.17 0.17 -0.55 8.43 8.34 1cliA1 GLY 151 HA2 0.07 0.06 0.35 -0.51 4.01 3.99 1cliA1 GLY 151 HA3 0.08 -0.02 0.46 -0.51 4.01 4.03 1cliA1 GLU 152 H 0.07 0.13 0.19 -0.55 8.60 8.44 1cliA1 GLU 152 HA 0.06 0.11 0.48 -0.75 4.29 4.18 1cliA1 GLU 152 HB2 0.08 0.02 0.08 -0.04 2.09 2.23 1cliA1 GLU 152 HB3 0.07 -0.03 0.12 -0.04 1.99 2.11 1cliA1 GLU 152 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 1cliA1 GLU 152 HG3 0.05 -0.03 0.09 -0.04 2.34 2.41 1cliA1 ASP 153 H 0.08 0.22 -0.29 -0.55 8.40 7.86 1cliA1 ASP 153 HA -0.03 -0.05 0.33 -0.75 4.63 4.13 1cliA1 ASP 153 HB2 0.13 0.25 0.05 -0.04 2.71 3.10 1cliA1 ASP 153 HB3 0.09 -0.04 -0.11 -0.04 2.70 2.60 1cliA1 TYR 154 H -0.43 0.19 0.23 -0.55 8.29 7.73 1cliA1 TYR 154 HA -0.57 0.23 0.94 -0.75 4.56 4.41 1cliA1 TYR 154 HB2 -0.98 0.06 0.04 -0.04 3.06 2.14 1cliA1 TYR 154 HB3 -0.33 0.06 -0.10 -0.04 2.98 2.57 1cliA1 TYR 154 HD2 -0.30 0.10 -0.20 -0.04 7.15 6.72 1cliA1 TYR 154 HE2 -0.18 -0.02 -0.08 -0.04 6.85 6.54 1cliA1 ASP 155 H -0.45 0.72 0.36 -0.55 8.40 8.48 1cliA1 ASP 155 HA -0.13 0.10 0.95 -0.75 4.63 4.79 1cliA1 ASP 155 HB2 0.14 0.01 -0.08 -0.04 2.71 2.73 1cliA1 ASP 155 HB3 0.06 -0.01 0.06 -0.04 2.70 2.77 1cliA1 VAL 156 H 0.00 0.14 0.23 -0.55 8.24 8.07 1cliA1 VAL 156 HA 0.05 0.46 1.27 -0.75 4.13 5.16 1cliA1 VAL 156 HB 0.10 -0.04 -0.10 -0.04 2.12 2.04 1cliA1 VAL 156 HG13 0.12 -0.02 -0.01 -0.04 0.97 1.02 1cliA1 VAL 156 HG23 0.17 0.04 -0.12 -0.04 0.95 1.01 1cliA1 ALA 157 H 0.17 0.51 0.41 -0.55 8.40 8.94 1cliA1 ALA 157 HA -0.06 0.19 1.02 -0.75 4.34 4.73 1cliA1 ALA 157 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.40 1cliA1 GLY 158 H -0.23 0.75 0.45 -0.55 8.43 8.86 1cliA1 GLY 158 HA2 -0.08 0.19 1.07 -0.51 4.01 4.69 1cliA1 GLY 158 HA3 0.09 0.02 0.33 -0.51 4.01 3.94 1cliA1 PHE 159 H -0.86 0.54 0.38 -0.55 8.34 7.85 1cliA1 PHE 159 HA -0.23 0.28 1.05 -0.75 4.62 4.96 1cliA1 PHE 159 HB2 -0.20 -0.05 0.13 -0.04 3.15 3.00 1cliA1 PHE 159 HB3 -0.13 0.02 0.02 -0.04 3.06 2.94 1cliA1 PHE 159 HD2 -0.05 0.06 -0.20 -0.04 7.28 7.05 1cliA1 PHE 159 HE2 0.02 -0.04 -0.14 -0.04 7.38 7.18 1cliA1 PHE 159 HZ -0.06 -0.03 -0.10 -0.04 7.32 7.08 1cliA1 CYS 160 H -0.11 0.53 0.35 -0.55 8.50 8.73 1cliA1 CYS 160 HA -0.15 0.32 1.16 -0.75 4.58 5.15 1cliA1 CYS 160 HB2 0.09 -0.08 -0.19 -0.04 2.97 2.75 1cliA1 CYS 160 HB3 0.01 -0.03 -0.06 -0.04 2.97 2.85 1cliA1 VAL 161 H -0.38 0.58 0.40 -0.55 8.24 8.30 1cliA1 VAL 161 HA -0.22 0.32 1.12 -0.75 4.13 4.59 1cliA1 VAL 161 HB -1.71 -0.05 0.14 -0.04 2.12 0.46 1cliA1 VAL 161 HG13 -0.31 -0.00 -0.12 -0.04 0.97 0.50 1cliA1 VAL 161 HG23 -0.15 -0.02 -0.13 -0.04 0.95 0.60 1cliA1 GLY 162 H -0.16 0.79 0.42 -0.55 8.43 8.94 1cliA1 GLY 162 HA2 -0.13 0.16 0.95 -0.51 4.01 4.48 1cliA1 GLY 162 HA3 -0.09 0.01 0.06 -0.51 4.01 3.47 1cliA1 VAL 163 H -0.12 0.58 0.22 -0.55 8.24 8.36 1cliA1 VAL 163 HA -0.25 0.34 1.09 -0.75 4.13 4.56 1cliA1 VAL 163 HB -0.64 -0.00 0.10 -0.04 2.12 1.54 1cliA1 VAL 163 HG13 -0.74 -0.01 -0.09 -0.04 0.97 0.09 1cliA1 VAL 163 HG23 -0.14 0.02 -0.15 -0.04 0.95 0.64 1cliA1 VAL 164 H -0.24 0.57 0.29 -0.55 8.24 8.32 1cliA1 VAL 164 HA 0.02 0.21 0.88 -0.75 4.13 4.49 1cliA1 VAL 164 HB -0.03 -0.06 -0.36 -0.04 2.12 1.62 1cliA1 VAL 164 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.73 1cliA1 VAL 164 HG23 0.03 0.13 -0.19 -0.04 0.95 0.87 1cliA1 GLU 165 H 0.24 0.25 0.08 -0.55 8.60 8.63 1cliA1 GLU 165 HA 0.18 0.00 0.48 -0.75 4.29 4.20 1cliA1 GLU 165 HB2 0.23 0.06 0.10 -0.04 2.09 2.44 1cliA1 GLU 165 HB3 0.11 0.07 0.13 -0.04 1.99 2.26 1cliA1 GLU 165 HG2 0.05 0.12 -0.00 -0.04 2.34 2.47 1cliA1 GLU 165 HG3 0.06 -0.17 -0.11 -0.04 2.34 2.09 1cliA1 LYS 166 H 0.04 0.61 0.35 -0.55 8.42 8.87 1cliA1 LYS 166 HA 0.01 0.07 0.36 -0.75 4.32 4.00 1cliA1 LYS 166 HB2 0.01 0.14 0.14 -0.04 1.87 2.12 1cliA1 LYS 166 HB3 0.02 -0.09 0.16 -0.04 1.79 1.84 1cliA1 LYS 166 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.21 1cliA1 LYS 166 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 1cliA1 LYS 166 HD2 0.00 0.03 -0.01 -0.04 1.69 1.68 1cliA1 LYS 166 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1cliA1 LYS 166 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1cliA1 LYS 166 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 1cliA1 SER 167 H 0.03 0.04 -0.18 -0.55 8.46 7.80 1cliA1 SER 167 HA 0.01 0.14 0.57 -0.75 4.49 4.46 1cliA1 SER 167 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 1cliA1 SER 167 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 1cliA1 GLU 168 H 0.03 0.48 -0.45 -0.55 8.60 8.12 1cliA1 GLU 168 HA 0.02 0.21 0.86 -0.75 4.29 4.62 1cliA1 GLU 168 HB2 0.05 -0.03 0.06 -0.04 2.09 2.13 1cliA1 GLU 168 HB3 0.03 0.05 0.17 -0.04 1.99 2.19 1cliA1 GLU 168 HG2 0.03 -0.18 -0.27 -0.04 2.34 1.88 1cliA1 GLU 168 HG3 0.02 -0.00 -0.03 -0.04 2.34 2.28 1cliA1 ILE 169 H 0.02 0.19 -0.14 -0.55 8.25 7.77 1cliA1 ILE 169 HA 0.01 0.17 0.49 -0.75 4.18 4.10 1cliA1 ILE 169 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 1cliA1 ILE 169 HG12 0.00 -0.00 -0.13 -0.04 1.49 1.32 1cliA1 ILE 169 HG13 0.01 0.06 0.00 -0.04 1.21 1.24 1cliA1 ILE 169 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.69 1cliA1 ILE 169 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 1cliA1 ILE 170 H 0.01 0.42 0.16 -0.55 8.25 8.29 1cliA1 ILE 170 HA 0.01 0.05 0.66 -0.75 4.18 4.15 1cliA1 ILE 170 HB 0.00 0.01 0.18 -0.04 1.89 2.05 1cliA1 ILE 170 HG12 0.02 0.07 -0.05 -0.04 1.49 1.48 1cliA1 ILE 170 HG13 0.01 0.10 -0.05 -0.04 1.21 1.24 1cliA1 ILE 170 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 1cliA1 ILE 170 HD13 0.00 -0.04 -0.17 -0.04 0.88 0.63 1cliA1 ASP 171 H 0.00 0.13 0.22 -0.55 8.40 8.20 1cliA1 ASP 171 HA -0.00 0.27 0.92 -0.75 4.63 5.07 1cliA1 ASP 171 HB2 -0.01 0.00 0.14 -0.04 2.71 2.81 1cliA1 ASP 171 HB3 -0.00 0.04 -0.02 -0.04 2.70 2.67 1cliA1 GLY 172 H -0.00 0.16 0.09 -0.55 8.43 8.13 1cliA1 GLY 172 HA2 -0.00 0.19 0.40 -0.51 4.01 4.09 1cliA1 GLY 172 HA3 -0.01 0.22 0.50 -0.51 4.01 4.22 1cliA1 SER 173 H -0.02 0.01 -0.24 -0.55 8.46 7.66 1cliA1 SER 173 HA -0.04 0.17 0.50 -0.75 4.49 4.37 1cliA1 SER 173 HB2 -0.03 0.00 0.07 -0.04 3.95 3.95 1cliA1 SER 173 HB3 -0.02 0.03 0.01 -0.04 3.93 3.91 1cliA1 LYS 174 H -0.09 0.05 -0.14 -0.55 8.42 7.69 1cliA1 LYS 174 HA -0.22 0.14 0.58 -0.75 4.32 4.07 1cliA1 LYS 174 HB2 -0.27 0.03 0.04 -0.04 1.87 1.63 1cliA1 LYS 174 HB3 -0.88 -0.02 0.04 -0.04 1.79 0.89 1cliA1 LYS 174 HG2 -0.11 0.00 -0.01 -0.04 1.46 1.30 1cliA1 LYS 174 HG3 -0.07 -0.09 -0.01 -0.04 1.46 1.25 1cliA1 LYS 174 HD2 0.07 0.11 0.01 -0.04 1.69 1.83 1cliA1 LYS 174 HD3 0.07 -0.02 -0.05 -0.04 1.68 1.64 1cliA1 LYS 174 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.89 1cliA1 LYS 174 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1cliA1 VAL 175 H -0.10 0.19 -0.52 -0.55 8.24 7.27 1cliA1 VAL 175 HA -0.02 -0.06 0.32 -0.75 4.13 3.61 1cliA1 VAL 175 HB -0.02 0.15 0.03 -0.04 2.12 2.23 1cliA1 VAL 175 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.73 1cliA1 VAL 175 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 1cliA1 SER 176 H 0.02 0.19 0.17 -0.55 8.46 8.29 1cliA1 SER 176 HA -0.01 0.12 0.47 -0.75 4.49 4.31 1cliA1 SER 176 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 1cliA1 SER 176 HB3 -0.04 0.16 -0.12 -0.04 3.93 3.89 1cliA1 ASP 177 H 0.00 0.15 0.08 -0.55 8.40 8.09 1cliA1 ASP 177 HA 0.01 0.09 0.30 -0.75 4.63 4.28 1cliA1 ASP 177 HB2 0.01 0.01 0.16 -0.04 2.71 2.86 1cliA1 ASP 177 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 1cliA1 GLY 178 H 0.01 0.60 0.35 -0.55 8.43 8.85 1cliA1 GLY 178 HA2 0.01 -0.02 0.42 -0.51 4.01 3.92 1cliA1 GLY 178 HA3 0.02 0.15 0.80 -0.51 4.01 4.47 1cliA1 ASP 179 H 0.03 0.35 -0.17 -0.55 8.40 8.06 1cliA1 ASP 179 HA 0.02 -0.01 0.46 -0.75 4.63 4.35 1cliA1 ASP 179 HB2 0.04 0.18 0.18 -0.04 2.71 3.07 1cliA1 ASP 179 HB3 0.03 -0.02 -0.12 -0.04 2.70 2.54 1cliA1 VAL 180 H -0.02 0.50 0.35 -0.55 8.24 8.52 1cliA1 VAL 180 HA -0.02 0.11 0.88 -0.75 4.13 4.34 1cliA1 VAL 180 HB -0.04 0.05 0.09 -0.04 2.12 2.18 1cliA1 VAL 180 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 1cliA1 VAL 180 HG23 -0.01 0.01 0.12 -0.04 0.95 1.03 1cliA1 LEU 181 H -0.05 0.59 0.16 -0.55 8.37 8.53 1cliA1 LEU 181 HA -0.11 0.37 0.92 -0.75 4.35 4.78 1cliA1 LEU 181 HB2 -0.08 -0.21 -0.12 -0.04 1.64 1.19 1cliA1 LEU 181 HB3 -0.15 0.02 -0.18 -0.04 1.64 1.29 1cliA1 LEU 181 HG -0.04 -0.02 -0.42 -0.04 1.64 1.12 1cliA1 LEU 181 HD13 -0.05 -0.01 -0.24 -0.04 0.93 0.59 1cliA1 LEU 181 HD23 -0.08 0.03 -0.28 -0.04 0.89 0.52 1cliA1 ILE 182 H -0.18 0.92 0.39 -0.55 8.25 8.82 1cliA1 ILE 182 HA -0.29 0.12 1.16 -0.75 4.18 4.42 1cliA1 ILE 182 HB -0.18 0.02 0.09 -0.04 1.89 1.78 1cliA1 ILE 182 HG12 -0.11 0.01 -0.10 -0.04 1.49 1.24 1cliA1 ILE 182 HG13 -0.11 -0.05 -0.34 -0.04 1.21 0.67 1cliA1 ILE 182 HG23 -0.22 0.01 -0.19 -0.04 0.93 0.49 1cliA1 ILE 182 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.65 1cliA1 ALA 183 H -0.81 0.60 0.37 -0.55 8.40 8.02 1cliA1 ALA 183 HA -0.64 0.29 1.20 -0.75 4.34 4.44 1cliA1 ALA 183 HB3 -1.65 -0.01 -0.01 -0.04 1.41 -0.31 1cliA1 LEU 184 H -0.53 0.79 0.38 -0.55 8.37 8.47 1cliA1 LEU 184 HA -0.22 0.16 0.85 -0.75 4.35 4.38 1cliA1 LEU 184 HB2 -0.55 0.02 0.14 -0.04 1.64 1.20 1cliA1 LEU 184 HB3 -0.63 0.02 -0.01 -0.04 1.64 0.98 1cliA1 LEU 184 HG -0.15 -0.02 -0.08 -0.04 1.64 1.36 1cliA1 LEU 184 HD13 -0.23 0.04 -0.30 -0.04 0.93 0.39 1cliA1 LEU 184 HD23 -0.39 -0.00 -0.12 -0.04 0.89 0.33 1cliA1 GLY 185 H 0.20 0.63 0.30 -0.55 8.43 9.01 1cliA1 GLY 185 HA2 0.30 0.30 0.62 -0.51 4.01 4.72 1cliA1 GLY 185 HA3 0.35 0.05 0.45 -0.51 4.01 4.36 1cliA1 SER 186 H 0.15 0.29 -0.00 -0.55 8.46 8.34 1cliA1 SER 186 HA 0.34 0.17 0.72 -0.75 4.49 4.97 1cliA1 SER 186 HB2 -0.85 -0.00 0.12 -0.04 3.95 3.18 1cliA1 SER 186 HB3 -0.19 0.02 -0.20 -0.04 3.93 3.52 1cliA1 SER 187 H 0.54 0.08 0.16 -0.55 8.46 8.70 1cliA1 SER 187 HA 0.16 0.20 0.69 -0.75 4.49 4.78 1cliA1 SER 187 HB2 0.11 0.05 0.09 -0.04 3.95 4.15 1cliA1 SER 187 HB3 0.15 -0.02 0.05 -0.04 3.93 4.07 1cliA1 GLY 188 H 0.10 0.08 -0.11 -0.55 8.43 7.95 1cliA1 GLY 188 HA2 0.18 -0.02 0.21 -0.51 4.01 3.86 1cliA1 GLY 188 HA3 0.12 0.40 0.67 -0.51 4.01 4.69 1cliA1 PRO 189 HA 0.37 -0.08 0.45 -0.51 4.44 4.67 1cliA1 PRO 189 HB2 -0.11 0.12 -0.07 -0.04 2.28 2.19 1cliA1 PRO 189 HB3 -0.11 0.02 0.10 -0.04 2.02 1.98 1cliA1 PRO 189 HG2 -0.25 0.04 0.02 -0.04 2.03 1.80 1cliA1 PRO 189 HG3 -0.65 -0.09 -0.01 -0.04 2.03 1.24 1cliA1 PRO 189 HD2 0.11 0.39 0.21 -0.04 3.68 4.34 1cliA1 PRO 189 HD3 -0.15 0.12 0.21 -0.04 3.65 3.79 1cliA1 HIS 190 H 0.36 0.04 -0.88 -0.55 8.41 7.38 1cliA1 HIS 190 HA 0.16 0.04 0.23 -0.75 4.63 4.30 1cliA1 HIS 190 HB2 0.18 0.12 -0.15 -0.04 3.26 3.37 1cliA1 HIS 190 HB3 0.16 -0.03 0.22 -0.04 3.20 3.51 1cliA1 HIS 190 HD2 0.13 0.12 -0.06 -0.04 6.97 7.12 1cliA1 HIS 190 HE1 0.29 0.11 0.08 -0.04 7.75 8.19 1cliA1 SER 191 H 0.33 0.16 0.25 -0.55 8.46 8.65 1cliA1 SER 191 HA 0.24 0.13 0.83 -0.75 4.49 4.93 1cliA1 SER 191 HB2 0.09 -0.05 -0.13 -0.04 3.95 3.82 1cliA1 SER 191 HB3 0.12 0.01 0.17 -0.04 3.93 4.19 1cliA1 ASN 192 H 0.38 0.59 0.16 -0.55 8.53 9.11 1cliA1 ASN 192 HA 0.18 -0.05 0.80 -0.75 4.76 4.94 1cliA1 ASN 192 HB2 0.10 0.02 -0.02 -0.04 2.88 2.94 1cliA1 ASN 192 HB3 0.03 0.20 -0.06 -0.04 2.79 2.92 1cliA1 ASN 192 HD21 0.04 -0.03 0.14 -0.04 7.03 7.13 1cliA1 ASN 192 HD22 0.04 -0.09 0.20 -0.04 7.74 7.85 1cliA1 GLY 193 H 0.02 0.07 0.26 -0.55 8.43 8.24 1cliA1 GLY 193 HA2 -0.22 -0.02 0.44 -0.51 4.01 3.70 1cliA1 GLY 193 HA3 -0.54 0.40 0.70 -0.51 4.01 4.06 1cliA1 TYR 194 H 0.23 0.08 -0.07 -0.55 8.29 7.98 1cliA1 TYR 194 HA 0.15 0.20 0.60 -0.75 4.56 4.76 1cliA1 TYR 194 HB2 0.06 -0.14 -0.11 -0.04 3.06 2.82 1cliA1 TYR 194 HB3 0.06 0.04 -0.19 -0.04 2.98 2.85 1cliA1 TYR 194 HD2 0.08 -0.11 -0.22 -0.04 7.15 6.86 1cliA1 TYR 194 HE2 0.08 0.03 -0.36 -0.04 6.85 6.57 1cliA1 SER 195 H 0.09 0.09 -0.09 -0.55 8.46 8.01 1cliA1 SER 195 HA 0.08 0.11 0.44 -0.75 4.49 4.37 1cliA1 SER 195 HB2 0.05 -0.01 0.12 -0.04 3.95 4.07 1cliA1 SER 195 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 1cliA1 LEU 196 H 0.02 0.08 -0.40 -0.55 8.37 7.53 1cliA1 LEU 196 HA 0.05 0.12 0.53 -0.75 4.35 4.30 1cliA1 LEU 196 HB2 -0.05 -0.03 0.04 -0.04 1.64 1.57 1cliA1 LEU 196 HB3 -0.03 0.22 0.08 -0.04 1.64 1.87 1cliA1 LEU 196 HG 0.18 0.01 -0.20 -0.04 1.64 1.59 1cliA1 LEU 196 HD13 0.05 -0.00 0.03 -0.04 0.93 0.97 1cliA1 LEU 196 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1cliA1 VAL 197 H 0.14 0.20 -0.11 -0.55 8.24 7.92 1cliA1 VAL 197 HA 0.16 0.08 0.39 -0.75 4.13 4.00 1cliA1 VAL 197 HB 0.16 0.02 0.08 -0.04 2.12 2.34 1cliA1 VAL 197 HG13 0.09 0.00 -0.14 -0.04 0.97 0.88 1cliA1 VAL 197 HG23 -0.00 0.09 0.01 -0.04 0.95 1.01 1cliA1 ARG 198 H 0.12 0.37 -0.33 -0.55 8.46 8.07 1cliA1 ARG 198 HA 0.09 0.06 0.41 -0.75 4.34 4.15 1cliA1 ARG 198 HB2 0.08 0.10 0.10 -0.04 1.90 2.13 1cliA1 ARG 198 HB3 0.06 0.02 -0.05 -0.04 1.80 1.79 1cliA1 ARG 198 HG2 0.07 -0.00 -0.02 -0.04 1.67 1.68 1cliA1 ARG 198 HG3 0.11 0.04 -0.01 -0.04 1.67 1.76 1cliA1 ARG 198 HD2 0.05 -0.03 -0.13 -0.04 3.22 3.06 1cliA1 ARG 198 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 1cliA1 LYS 199 H 0.07 0.26 -0.26 -0.55 8.42 7.94 1cliA1 LYS 199 HA 0.05 0.03 0.41 -0.75 4.32 4.05 1cliA1 LYS 199 HB2 0.06 0.12 0.20 -0.04 1.87 2.21 1cliA1 LYS 199 HB3 0.04 0.00 0.05 -0.04 1.79 1.84 1cliA1 LYS 199 HG2 0.05 0.29 0.20 -0.04 1.46 1.95 1cliA1 LYS 199 HG3 0.03 -0.04 0.06 -0.04 1.46 1.47 1cliA1 LYS 199 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 1cliA1 LYS 199 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1cliA1 LYS 199 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1cliA1 LYS 199 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 1cliA1 ILE 200 H 0.09 0.56 -0.11 -0.55 8.25 8.25 1cliA1 ILE 200 HA 0.05 0.05 0.32 -0.75 4.18 3.85 1cliA1 ILE 200 HB 0.15 0.05 0.08 -0.04 1.89 2.13 1cliA1 ILE 200 HG12 0.05 0.00 0.02 -0.04 1.49 1.53 1cliA1 ILE 200 HG13 0.10 0.17 0.07 -0.04 1.21 1.51 1cliA1 ILE 200 HG23 0.04 0.01 -0.17 -0.04 0.93 0.77 1cliA1 ILE 200 HD13 0.12 0.01 -0.03 -0.04 0.88 0.94 1cliA1 LEU 201 H 0.12 0.35 -0.43 -0.55 8.37 7.86 1cliA1 LEU 201 HA 0.20 -0.01 0.44 -0.75 4.35 4.23 1cliA1 LEU 201 HB2 0.09 0.08 0.18 -0.04 1.64 1.95 1cliA1 LEU 201 HB3 0.08 0.04 0.03 -0.04 1.64 1.75 1cliA1 LEU 201 HG 0.14 0.13 0.00 -0.04 1.64 1.87 1cliA1 LEU 201 HD13 0.05 -0.05 -0.06 -0.04 0.93 0.83 1cliA1 LEU 201 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.83 1cliA1 GLU 202 H 0.07 0.44 -0.10 -0.55 8.60 8.46 1cliA1 GLU 202 HA 0.05 0.07 0.55 -0.75 4.29 4.20 1cliA1 GLU 202 HB2 0.04 -0.02 0.11 -0.04 2.09 2.17 1cliA1 GLU 202 HB3 0.04 0.05 0.23 -0.04 1.99 2.27 1cliA1 GLU 202 HG2 0.03 0.03 -0.19 -0.04 2.34 2.17 1cliA1 GLU 202 HG3 0.03 -0.04 0.01 -0.04 2.34 2.29 1cliA1 VAL 203 H 0.04 0.65 0.12 -0.55 8.24 8.51 1cliA1 VAL 203 HA 0.02 0.02 0.43 -0.75 4.13 3.85 1cliA1 VAL 203 HB 0.02 0.06 0.10 -0.04 2.12 2.26 1cliA1 VAL 203 HG13 0.00 0.00 -0.12 -0.04 0.97 0.81 1cliA1 VAL 203 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 1cliA1 SER 204 H 0.04 0.38 -0.20 -0.55 8.46 8.13 1cliA1 SER 204 HA -0.01 0.10 0.54 -0.75 4.49 4.36 1cliA1 SER 204 HB2 -0.05 -0.08 0.14 -0.04 3.95 3.92 1cliA1 SER 204 HB3 -0.06 0.08 0.12 -0.04 3.93 4.03 1cliA1 GLY 205 H 0.05 0.24 -0.85 -0.55 8.43 7.32 1cliA1 GLY 205 HA2 0.04 0.07 0.29 -0.51 4.01 3.90 1cliA1 GLY 205 HA3 0.04 -0.01 0.33 -0.51 4.01 3.86 1cliA1 CYS 206 H 0.12 0.11 -0.36 -0.55 8.50 7.83 1cliA1 CYS 206 HA 0.11 0.07 0.65 -0.75 4.58 4.66 1cliA1 CYS 206 HB2 0.35 0.01 0.02 -0.04 2.97 3.31 1cliA1 CYS 206 HB3 0.24 -0.09 -0.12 -0.04 2.97 2.95 1cliA1 ASP 207 H 0.05 0.16 0.16 -0.55 8.40 8.22 1cliA1 ASP 207 HA 0.03 0.25 0.77 -0.75 4.63 4.92 1cliA1 ASP 207 HB2 0.02 0.15 0.08 -0.04 2.71 2.92 1cliA1 ASP 207 HB3 0.01 -0.14 0.18 -0.04 2.70 2.71 1cliA1 PRO 208 HA -0.13 0.07 0.43 -0.51 4.44 4.29 1cliA1 PRO 208 HB2 -0.05 -0.03 -0.02 -0.04 2.28 2.14 1cliA1 PRO 208 HB3 -0.05 0.08 0.04 -0.04 2.02 2.04 1cliA1 PRO 208 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.02 1cliA1 PRO 208 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 1cliA1 PRO 208 HD2 0.01 0.13 0.26 -0.04 3.68 4.03 1cliA1 PRO 208 HD3 0.02 0.29 0.15 -0.04 3.65 4.06 1cliA1 GLN 209 H -0.02 0.16 -0.19 -0.55 8.47 7.87 1cliA1 GLN 209 HA -0.04 0.04 0.41 -0.75 4.36 4.02 1cliA1 GLN 209 HB2 -0.01 0.02 -0.06 -0.04 2.15 2.05 1cliA1 GLN 209 HB3 -0.02 0.06 0.04 -0.04 2.02 2.07 1cliA1 GLN 209 HG2 -0.02 -0.00 -0.01 -0.04 2.40 2.33 1cliA1 GLN 209 HG3 -0.01 -0.08 0.02 -0.04 2.39 2.27 1cliA1 GLN 209 HE21 -0.00 0.09 -0.03 -0.04 6.97 6.98 1cliA1 GLN 209 HE22 -0.01 -0.07 -0.09 -0.04 7.69 7.49 1cliA1 THR 210 H -0.02 0.12 -0.37 -0.55 8.28 7.47 1cliA1 THR 210 HA -0.01 0.21 0.86 -0.75 4.39 4.69 1cliA1 THR 210 HB 0.01 0.00 0.10 -0.04 4.32 4.39 1cliA1 THR 210 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 1cliA1 THR 211 H -0.04 0.49 0.11 -0.55 8.28 8.29 1cliA1 THR 211 HA -0.01 0.07 0.47 -0.75 4.39 4.17 1cliA1 THR 211 HB -0.19 -0.08 0.14 -0.04 4.32 4.14 1cliA1 THR 211 HG23 -0.09 -0.00 -0.18 -0.04 1.22 0.91 1cliA1 GLU 212 H -0.02 0.20 0.17 -0.55 8.60 8.40 1cliA1 GLU 212 HA -0.04 0.07 0.64 -0.75 4.29 4.20 1cliA1 GLU 212 HB2 -0.01 0.04 0.13 -0.04 2.09 2.21 1cliA1 GLU 212 HB3 -0.00 -0.09 0.02 -0.04 1.99 1.88 1cliA1 GLU 212 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 1cliA1 GLU 212 HG3 -0.01 0.07 -0.38 -0.04 2.34 1.98 1cliA1 LEU 213 H -0.08 0.27 0.01 -0.55 8.37 8.03 1cliA1 LEU 213 HA -0.06 0.09 0.77 -0.75 4.35 4.39 1cliA1 LEU 213 HB2 -0.47 -0.02 -0.06 -0.04 1.64 1.04 1cliA1 LEU 213 HB3 -0.40 0.03 0.04 -0.04 1.64 1.27 1cliA1 LEU 213 HG -0.38 0.02 -0.27 -0.04 1.64 0.96 1cliA1 LEU 213 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.80 1cliA1 LEU 213 HD23 -0.68 -0.01 -0.17 -0.04 0.89 -0.02 1cliA1 ASP 214 H 0.01 0.20 0.10 -0.55 8.40 8.16 1cliA1 ASP 214 HA 0.03 0.02 0.28 -0.75 4.63 4.21 1cliA1 ASP 214 HB2 0.02 -0.09 -0.28 -0.04 2.71 2.32 1cliA1 ASP 214 HB3 0.09 0.08 0.19 -0.04 2.70 3.01 1cliA1 GLY 215 H 0.02 0.11 -0.47 -0.55 8.43 7.54 1cliA1 GLY 215 HA2 0.01 -0.02 0.26 -0.51 4.01 3.76 1cliA1 GLY 215 HA3 0.01 0.19 0.85 -0.51 4.01 4.55 1cliA1 LYS 216 H 0.01 0.20 -0.15 -0.55 8.42 7.93 1cliA1 LYS 216 HA -0.03 0.13 0.60 -0.75 4.32 4.27 1cliA1 LYS 216 HB2 -0.11 0.01 0.06 -0.04 1.87 1.78 1cliA1 LYS 216 HB3 -0.08 -0.01 0.05 -0.04 1.79 1.72 1cliA1 LYS 216 HG2 -0.11 0.01 0.02 -0.04 1.46 1.33 1cliA1 LYS 216 HG3 -0.33 0.03 -0.10 -0.04 1.46 1.02 1cliA1 LYS 216 HD2 -0.32 -0.03 -0.11 -0.04 1.69 1.18 1cliA1 LYS 216 HD3 -0.16 -0.00 -0.03 -0.04 1.68 1.45 1cliA1 LYS 216 HE2 -0.20 0.00 -0.02 -0.04 2.99 2.73 1cliA1 LYS 216 HE3 -0.94 -0.04 -0.08 -0.04 2.99 1.89 1cliA1 PRO 217 HA -0.04 0.13 0.64 -0.51 4.44 4.66 1cliA1 PRO 217 HB2 -0.05 -0.01 0.06 -0.04 2.28 2.24 1cliA1 PRO 217 HB3 -0.04 0.17 -0.02 -0.04 2.02 2.10 1cliA1 PRO 217 HG2 -0.05 -0.17 0.05 -0.04 2.03 1.83 1cliA1 PRO 217 HG3 -0.04 0.11 0.07 -0.04 2.03 2.13 1cliA1 PRO 217 HD2 -0.05 0.06 0.22 -0.04 3.68 3.87 1cliA1 PRO 217 HD3 -0.03 0.22 0.17 -0.04 3.65 3.97 1cliA1 LEU 218 H -0.15 0.82 0.36 -0.55 8.37 8.86 1cliA1 LEU 218 HA -0.18 0.03 0.42 -0.75 4.35 3.87 1cliA1 LEU 218 HB2 -0.34 0.20 0.27 -0.04 1.64 1.73 1cliA1 LEU 218 HB3 -0.31 -0.07 0.01 -0.04 1.64 1.23 1cliA1 LEU 218 HG -1.22 0.01 -0.01 -0.04 1.64 0.38 1cliA1 LEU 218 HD13 -1.30 0.00 -0.09 -0.04 0.93 -0.50 1cliA1 LEU 218 HD23 -0.79 -0.01 -0.00 -0.04 0.89 0.05 1cliA1 ALA 219 H -0.09 0.53 -0.17 -0.55 8.40 8.14 1cliA1 ALA 219 HA -0.04 -0.01 0.30 -0.75 4.34 3.83 1cliA1 ALA 219 HB3 -0.04 -0.00 -0.17 -0.04 1.41 1.16 1cliA1 ASP 220 H -0.05 0.38 -0.45 -0.55 8.40 7.73 1cliA1 ASP 220 HA -0.06 0.04 0.42 -0.75 4.63 4.27 1cliA1 ASP 220 HB2 -0.17 0.18 -0.01 -0.04 2.71 2.68 1cliA1 ASP 220 HB3 -0.14 0.01 0.00 -0.04 2.70 2.53 1cliA1 HIS 221 H 0.03 0.39 -0.17 -0.55 8.41 8.11 1cliA1 HIS 221 HA -0.06 0.11 0.53 -0.75 4.63 4.46 1cliA1 HIS 221 HB2 -0.19 0.12 0.16 -0.04 3.26 3.31 1cliA1 HIS 221 HB3 -0.16 -0.14 0.03 -0.04 3.20 2.88 1cliA1 HIS 221 HD2 -0.17 0.10 -0.20 -0.04 6.97 6.67 1cliA1 HIS 221 HE1 -0.04 -0.03 -0.03 -0.04 7.75 7.61 1cliA1 LEU 222 H 0.01 0.41 -0.10 -0.55 8.37 8.15 1cliA1 LEU 222 HA 0.06 0.03 0.50 -0.75 4.35 4.19 1cliA1 LEU 222 HB2 0.01 0.03 0.08 -0.04 1.64 1.71 1cliA1 LEU 222 HB3 0.15 -0.03 -0.12 -0.04 1.64 1.59 1cliA1 LEU 222 HG 0.05 -0.06 -0.07 -0.04 1.64 1.52 1cliA1 LEU 222 HD13 -0.15 -0.00 -0.09 -0.04 0.93 0.64 1cliA1 LEU 222 HD23 -0.10 0.02 -0.20 -0.04 0.89 0.57 1cliA1 LEU 223 H 0.01 0.69 0.02 -0.55 8.37 8.55 1cliA1 LEU 223 HA -0.01 0.07 0.47 -0.75 4.35 4.13 1cliA1 LEU 223 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.61 1cliA1 LEU 223 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 1cliA1 LEU 223 HG -0.04 -0.04 0.01 -0.04 1.64 1.52 1cliA1 LEU 223 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.74 1cliA1 LEU 223 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1cliA1 ALA 224 H 0.03 0.13 -0.69 -0.55 8.40 7.32 1cliA1 ALA 224 HA -0.00 -0.02 0.28 -0.75 4.34 3.85 1cliA1 ALA 224 HB3 0.03 0.06 0.05 -0.04 1.41 1.51 1cliA1 PRO 225 HA -0.01 -0.02 0.44 -0.51 4.44 4.34 1cliA1 PRO 225 HB2 -0.04 0.08 -0.05 -0.04 2.28 2.23 1cliA1 PRO 225 HB3 -0.03 -0.02 0.12 -0.04 2.02 2.05 1cliA1 PRO 225 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 1cliA1 PRO 225 HG3 -0.02 0.00 0.06 -0.04 2.03 2.03 1cliA1 PRO 225 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 1cliA1 PRO 225 HD3 -0.02 0.08 0.12 -0.04 3.65 3.80 1cliA1 THR 226 H -0.04 0.03 0.03 -0.55 8.28 7.75 1cliA1 THR 226 HA -0.21 -0.07 0.33 -0.75 4.39 3.69 1cliA1 THR 226 HB -0.17 -0.01 -0.04 -0.04 4.32 4.06 1cliA1 THR 226 HG23 -0.70 0.06 -0.07 -0.04 1.22 0.46 1cliA1 ARG 227 H -0.42 -0.05 0.17 -0.55 8.46 7.61 1cliA1 ARG 227 HA -0.19 0.16 0.60 -0.75 4.34 4.15 1cliA1 ARG 227 HB2 0.04 -0.08 0.12 -0.04 1.90 1.94 1cliA1 ARG 227 HB3 -0.38 -0.03 0.04 -0.04 1.80 1.39 1cliA1 ARG 227 HG2 -0.28 0.08 -0.10 -0.04 1.67 1.33 1cliA1 ARG 227 HG3 -0.07 0.03 0.03 -0.04 1.67 1.62 1cliA1 ARG 227 HD2 0.11 -0.03 -0.09 -0.04 3.22 3.18 1cliA1 ARG 227 HD3 0.14 0.01 -0.08 -0.04 3.22 3.24 1cliA1 ILE 228 H -0.24 0.22 0.14 -0.55 8.25 7.82 1cliA1 ILE 228 HA -0.31 0.09 0.77 -0.75 4.18 3.97 1cliA1 ILE 228 HB -0.13 0.06 0.08 -0.04 1.89 1.86 1cliA1 ILE 228 HG12 -0.16 -0.05 -0.12 -0.04 1.49 1.12 1cliA1 ILE 228 HG13 -0.17 0.08 -0.11 -0.04 1.21 0.98 1cliA1 ILE 228 HG23 -0.09 -0.04 -0.17 -0.04 0.93 0.60 1cliA1 ILE 228 HD13 -0.11 0.01 0.01 -0.04 0.88 0.75 1cliA1 TYR 229 H -0.13 0.18 0.08 -0.55 8.29 7.87 1cliA1 TYR 229 HA -0.02 0.24 0.76 -0.75 4.56 4.78 1cliA1 TYR 229 HB2 -0.07 0.05 -0.03 -0.04 3.06 2.97 1cliA1 TYR 229 HB3 -0.04 -0.02 0.05 -0.04 2.98 2.93 1cliA1 TYR 229 HD2 -0.03 0.02 -0.11 -0.04 7.15 6.99 1cliA1 TYR 229 HE2 0.13 0.07 -0.12 -0.04 6.85 6.89 1cliA1 VAL 230 H -0.01 0.08 -0.14 -0.55 8.24 7.62 1cliA1 VAL 230 HA 0.02 0.04 0.32 -0.75 4.13 3.75 1cliA1 VAL 230 HB -0.02 0.05 0.12 -0.04 2.12 2.23 1cliA1 VAL 230 HG13 0.00 0.07 -0.07 -0.04 0.97 0.94 1cliA1 VAL 230 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.85 1cliA1 LYS 231 H 0.01 0.19 -0.12 -0.55 8.42 7.95 1cliA1 LYS 231 HA 0.01 0.10 0.39 -0.75 4.32 4.06 1cliA1 LYS 231 HB2 0.01 -0.00 0.12 -0.04 1.87 1.95 1cliA1 LYS 231 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 1cliA1 LYS 231 HG2 0.00 0.02 0.02 -0.04 1.46 1.47 1cliA1 LYS 231 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 1cliA1 LYS 231 HD2 0.00 -0.14 -0.08 -0.04 1.69 1.43 1cliA1 LYS 231 HD3 -0.01 0.32 0.06 -0.04 1.68 2.01 1cliA1 LYS 231 HE2 -0.00 -0.01 -0.59 -0.04 2.99 2.35 1cliA1 LYS 231 HE3 -0.00 0.01 -0.12 -0.04 2.99 2.84 1cliA1 SER 232 H 0.04 0.12 -0.16 -0.55 8.46 7.91 1cliA1 SER 232 HA 0.02 0.07 0.31 -0.75 4.49 4.14 1cliA1 SER 232 HB2 0.07 0.03 0.06 -0.04 3.95 4.06 1cliA1 SER 232 HB3 0.03 -0.02 -0.01 -0.04 3.93 3.89 1cliA1 VAL 233 H 0.03 0.64 -0.12 -0.55 8.24 8.24 1cliA1 VAL 233 HA -0.02 -0.01 0.39 -0.75 4.13 3.73 1cliA1 VAL 233 HB 0.01 0.05 -0.01 -0.04 2.12 2.13 1cliA1 VAL 233 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.71 1cliA1 VAL 233 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.85 1cliA1 LEU 234 H 0.01 0.71 -0.04 -0.55 8.37 8.50 1cliA1 LEU 234 HA 0.01 0.02 0.35 -0.75 4.35 3.98 1cliA1 LEU 234 HB2 0.01 0.12 0.13 -0.04 1.64 1.86 1cliA1 LEU 234 HB3 0.02 -0.06 0.00 -0.04 1.64 1.56 1cliA1 LEU 234 HG 0.01 0.16 0.09 -0.04 1.64 1.86 1cliA1 LEU 234 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.88 1cliA1 LEU 234 HD23 0.03 0.01 -0.20 -0.04 0.89 0.69 1cliA1 GLU 235 H 0.00 0.46 -0.29 -0.55 8.60 8.23 1cliA1 GLU 235 HA -0.00 0.03 0.53 -0.75 4.29 4.09 1cliA1 GLU 235 HB2 0.00 0.13 0.11 -0.04 2.09 2.29 1cliA1 GLU 235 HB3 -0.00 -0.07 -0.01 -0.04 1.99 1.87 1cliA1 GLU 235 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 1cliA1 GLU 235 HG3 0.00 0.17 0.05 -0.04 2.34 2.53 1cliA1 LEU 236 H -0.01 0.51 -0.11 -0.55 8.37 8.22 1cliA1 LEU 236 HA -0.02 -0.03 0.42 -0.75 4.35 3.96 1cliA1 LEU 236 HB2 -0.03 0.16 0.11 -0.04 1.64 1.84 1cliA1 LEU 236 HB3 -0.03 0.08 0.06 -0.04 1.64 1.71 1cliA1 LEU 236 HG -0.05 -0.02 -0.05 -0.04 1.64 1.48 1cliA1 LEU 236 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1cliA1 LEU 236 HD23 -0.04 -0.03 0.04 -0.04 0.89 0.81 1cliA1 ILE 237 H -0.01 0.48 -0.19 -0.55 8.25 7.98 1cliA1 ILE 237 HA -0.02 0.03 0.44 -0.75 4.18 3.88 1cliA1 ILE 237 HB 0.00 0.12 0.10 -0.04 1.89 2.07 1cliA1 ILE 237 HG12 -0.01 -0.06 0.00 -0.04 1.49 1.38 1cliA1 ILE 237 HG13 -0.02 0.10 0.03 -0.04 1.21 1.29 1cliA1 ILE 237 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 1cliA1 ILE 237 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 1cliA1 GLU 238 H -0.01 0.26 -0.30 -0.55 8.60 8.01 1cliA1 GLU 238 HA -0.01 0.07 0.51 -0.75 4.29 4.11 1cliA1 GLU 238 HB2 -0.01 0.10 0.12 -0.04 2.09 2.26 1cliA1 GLU 238 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.90 1cliA1 GLU 238 HG2 -0.00 0.19 0.10 -0.04 2.34 2.59 1cliA1 GLU 238 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.28 1cliA1 LYS 239 H -0.01 0.26 -0.19 -0.55 8.42 7.92 1cliA1 LYS 239 HA -0.01 0.12 0.75 -0.75 4.32 4.42 1cliA1 LYS 239 HB2 -0.02 0.03 0.05 -0.04 1.87 1.90 1cliA1 LYS 239 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.67 1cliA1 LYS 239 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1cliA1 LYS 239 HG3 -0.01 0.16 0.03 -0.04 1.46 1.60 1cliA1 LYS 239 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.59 1cliA1 LYS 239 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.54 1cliA1 LYS 239 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1cliA1 LYS 239 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.99 1cliA1 VAL 240 H -0.03 0.61 0.03 -0.55 8.24 8.31 1cliA1 VAL 240 HA -0.03 0.11 0.88 -0.75 4.13 4.33 1cliA1 VAL 240 HB -0.05 0.13 0.02 -0.04 2.12 2.18 1cliA1 VAL 240 HG13 -0.08 -0.03 -0.21 -0.04 0.97 0.61 1cliA1 VAL 240 HG23 -0.03 -0.04 -0.17 -0.04 0.95 0.67 1cliA1 ASP 241 H -0.06 0.08 0.06 -0.55 8.40 7.93 1cliA1 ASP 241 HA -0.02 0.19 0.58 -0.75 4.63 4.62 1cliA1 ASP 241 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 1cliA1 ASP 241 HB3 -0.08 -0.09 0.20 -0.04 2.70 2.70 1cliA1 VAL 242 H -0.03 0.43 0.20 -0.55 8.24 8.28 1cliA1 VAL 242 HA -0.13 0.04 0.64 -0.75 4.13 3.93 1cliA1 VAL 242 HB -0.02 0.05 0.09 -0.04 2.12 2.20 1cliA1 VAL 242 HG13 -0.04 -0.02 -0.23 -0.04 0.97 0.64 1cliA1 VAL 242 HG23 -0.05 0.05 -0.17 -0.04 0.95 0.73 1cliA1 HIS 243 H -0.09 0.47 0.34 -0.55 8.41 8.58 1cliA1 HIS 243 HA -0.02 0.10 0.69 -0.75 4.63 4.65 1cliA1 HIS 243 HB2 -0.03 0.05 -0.10 -0.04 3.26 3.14 1cliA1 HIS 243 HB3 -0.02 -0.11 -0.27 -0.04 3.20 2.76 1cliA1 HIS 243 HD2 -0.02 0.07 -0.43 -0.04 6.97 6.55 1cliA1 HIS 243 HE1 -0.01 -0.08 -0.04 -0.04 7.75 7.58 1cliA1 ALA 244 H 0.02 0.35 0.26 -0.55 8.40 8.48 1cliA1 ALA 244 HA 0.00 0.16 0.59 -0.75 4.34 4.34 1cliA1 ALA 244 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.35 1cliA1 ILE 245 H -0.03 0.37 0.23 -0.55 8.25 8.27 1cliA1 ILE 245 HA -0.08 0.22 1.01 -0.75 4.18 4.58 1cliA1 ILE 245 HB -0.03 0.05 0.05 -0.04 1.89 1.91 1cliA1 ILE 245 HG12 -0.06 -0.01 -0.21 -0.04 1.49 1.17 1cliA1 ILE 245 HG13 -0.03 -0.06 -0.34 -0.04 1.21 0.74 1cliA1 ILE 245 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.67 1cliA1 ILE 245 HD13 -0.03 0.02 -0.13 -0.04 0.88 0.70 1cliA1 ALA 246 H -0.10 0.34 0.23 -0.55 8.40 8.32 1cliA1 ALA 246 HA -0.03 0.15 0.76 -0.75 4.34 4.47 1cliA1 ALA 246 HB3 -0.11 0.02 -0.14 -0.04 1.41 1.14 1cliA1 HIS 247 H 0.07 0.22 0.07 -0.55 8.41 8.23 1cliA1 HIS 247 HA -0.04 0.20 0.85 -0.75 4.63 4.88 1cliA1 HIS 247 HB2 0.01 0.13 -0.06 -0.04 3.26 3.30 1cliA1 HIS 247 HB3 0.00 -0.04 0.11 -0.04 3.20 3.23 1cliA1 HIS 247 HD2 0.03 0.03 -0.09 -0.04 6.97 6.90 1cliA1 HIS 247 HE1 0.15 -0.06 -0.07 -0.04 7.75 7.73 1cliA1 LEU 248 H -0.07 0.51 0.11 -0.55 8.37 8.38 1cliA1 LEU 248 HA -0.18 -0.00 0.43 -0.75 4.35 3.84 1cliA1 LEU 248 HB2 -0.16 0.12 0.15 -0.04 1.64 1.71 1cliA1 LEU 248 HB3 -0.20 -0.07 -0.10 -0.04 1.64 1.23 1cliA1 LEU 248 HG -0.32 0.01 -0.29 -0.04 1.64 1.00 1cliA1 LEU 248 HD13 -0.87 0.04 -0.18 -0.04 0.93 -0.12 1cliA1 LEU 248 HD23 -0.39 -0.01 -0.33 -0.04 0.89 0.13 1cliA1 THR 249 H -0.15 0.15 0.09 -0.55 8.28 7.82 1cliA1 THR 249 HA -0.08 0.17 0.76 -0.75 4.39 4.49 1cliA1 THR 249 HB -0.06 -0.10 0.20 -0.04 4.32 4.32 1cliA1 THR 249 HG23 -0.49 0.02 -0.23 -0.04 1.22 0.48 1cliA1 GLY 250 H -0.02 0.16 0.13 -0.55 8.43 8.15 1cliA1 GLY 250 HA2 0.01 -0.02 0.40 -0.51 4.01 3.90 1cliA1 GLY 250 HA3 0.01 0.02 0.39 -0.51 4.01 3.92 1cliA1 GLY 251 H 0.03 0.08 -0.00 -0.55 8.43 7.99 1cliA1 GLY 251 HA2 0.07 0.29 0.88 -0.51 4.01 4.75 1cliA1 GLY 251 HA3 0.10 -0.10 0.40 -0.51 4.01 3.89 1cliA1 GLY 252 H 0.02 0.64 -0.36 -0.55 8.43 8.19 1cliA1 GLY 252 HA2 0.03 0.06 0.06 -0.51 4.01 3.64 1cliA1 GLY 252 HA3 0.11 0.25 0.22 -0.51 4.01 4.08 1cliA1 PHE 253 H 0.24 0.61 0.29 -0.55 8.34 8.93 1cliA1 PHE 253 HA -0.25 0.03 0.42 -0.75 4.62 4.07 1cliA1 PHE 253 HB2 -1.04 0.05 0.15 -0.04 3.15 2.27 1cliA1 PHE 253 HB3 -0.79 -0.03 -0.11 -0.04 3.06 2.09 1cliA1 PHE 253 HD2 -0.24 -0.00 0.00 -0.04 7.28 7.00 1cliA1 PHE 253 HE2 -0.09 0.18 -0.02 -0.04 7.38 7.41 1cliA1 PHE 253 HZ -0.11 0.01 -0.08 -0.04 7.32 7.09 1cliA1 TRP 254 H -0.48 0.26 0.02 -0.55 7.97 7.22 1cliA1 TRP 254 HA 0.07 0.05 0.38 -0.75 4.62 4.37 1cliA1 TRP 254 HB2 0.07 0.07 0.02 -0.04 3.23 3.34 1cliA1 TRP 254 HB3 0.09 -0.03 0.03 -0.04 3.23 3.28 1cliA1 TRP 254 HD1 -0.02 0.08 -0.12 -0.04 7.22 7.11 1cliA1 TRP 254 HE1 -0.25 0.15 -0.08 -0.04 10.20 9.97 1cliA1 TRP 254 HE3 0.06 0.01 -0.04 -0.04 7.59 7.59 1cliA1 TRP 254 HZ2 -0.24 -0.02 -0.01 -0.04 7.44 7.14 1cliA1 TRP 254 HZ3 0.05 0.25 -0.16 -0.04 7.13 7.23 1cliA1 TRP 254 HH2 -0.02 -0.08 -0.03 -0.04 7.19 7.02 1cliA1 GLU 255 H 0.17 0.34 -0.37 -0.55 8.60 8.20 1cliA1 GLU 255 HA 0.12 0.16 0.68 -0.75 4.29 4.50 1cliA1 GLU 255 HB2 0.13 0.01 0.05 -0.04 2.09 2.24 1cliA1 GLU 255 HB3 0.08 -0.13 -0.02 -0.04 1.99 1.88 1cliA1 GLU 255 HG2 0.04 0.04 -0.16 -0.04 2.34 2.22 1cliA1 GLU 255 HG3 0.06 0.04 0.04 -0.04 2.34 2.44 1cliA1 ASN 256 H -0.00 0.33 -0.29 -0.55 8.53 8.02 1cliA1 ASN 256 HA -0.01 0.17 0.69 -0.75 4.76 4.85 1cliA1 ASN 256 HB2 -0.11 0.23 -0.01 -0.04 2.88 2.95 1cliA1 ASN 256 HB3 -0.08 0.02 -0.15 -0.04 2.79 2.53 1cliA1 ASN 256 HD21 -0.03 -0.24 -0.48 -0.04 7.03 6.24 1cliA1 ASN 256 HD22 -0.06 0.49 -0.03 -0.04 7.74 8.09 1cliA1 ILE 257 H -0.08 0.42 -0.05 -0.55 8.25 7.98 1cliA1 ILE 257 HA -0.10 0.07 0.40 -0.75 4.18 3.79 1cliA1 ILE 257 HB -0.07 0.11 0.01 -0.04 1.89 1.90 1cliA1 ILE 257 HG12 -0.27 -0.03 -0.10 -0.04 1.49 1.04 1cliA1 ILE 257 HG13 -0.27 0.04 0.06 -0.04 1.21 0.99 1cliA1 ILE 257 HG23 -0.09 -0.02 -0.17 -0.04 0.93 0.62 1cliA1 ILE 257 HD13 -0.30 -0.02 -0.10 -0.04 0.88 0.42 1cliA1 PRO 258 HA 0.01 0.08 0.45 -0.51 4.44 4.47 1cliA1 PRO 258 HB2 0.04 0.02 -0.00 -0.04 2.28 2.30 1cliA1 PRO 258 HB3 0.06 -0.04 0.02 -0.04 2.02 2.01 1cliA1 PRO 258 HG2 0.05 0.14 -0.18 -0.04 2.03 2.00 1cliA1 PRO 258 HG3 0.10 0.15 0.01 -0.04 2.03 2.25 1cliA1 PRO 258 HD2 0.02 -0.08 -0.47 -0.04 3.68 3.12 1cliA1 PRO 258 HD3 0.04 0.09 -0.08 -0.04 3.65 3.66 1cliA1 ARG 259 H -0.00 0.26 -0.70 -0.55 8.46 7.47 1cliA1 ARG 259 HA 0.01 0.06 0.44 -0.75 4.34 4.10 1cliA1 ARG 259 HB2 -0.01 0.17 0.06 -0.04 1.90 2.09 1cliA1 ARG 259 HB3 0.00 -0.04 0.09 -0.04 1.80 1.81 1cliA1 ARG 259 HG2 0.02 -0.08 0.04 -0.04 1.67 1.61 1cliA1 ARG 259 HG3 0.02 0.13 0.05 -0.04 1.67 1.82 1cliA1 ARG 259 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.12 1cliA1 ARG 259 HD3 -0.00 -0.02 0.08 -0.04 3.22 3.24 1cliA1 VAL 260 H -0.01 0.26 -0.39 -0.55 8.24 7.55 1cliA1 VAL 260 HA -0.01 0.24 0.87 -0.75 4.13 4.48 1cliA1 VAL 260 HB -0.02 -0.11 0.10 -0.04 2.12 2.05 1cliA1 VAL 260 HG13 -0.02 0.13 -0.05 -0.04 0.97 0.99 1cliA1 VAL 260 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.70 1cliA1 LEU 261 H -0.00 0.15 -0.27 -0.55 8.37 7.70 1cliA1 LEU 261 HA -0.01 0.11 0.63 -0.75 4.35 4.33 1cliA1 LEU 261 HB2 0.01 0.02 0.05 -0.04 1.64 1.68 1cliA1 LEU 261 HB3 0.01 0.04 -0.07 -0.04 1.64 1.58 1cliA1 LEU 261 HG -0.01 0.17 -0.13 -0.04 1.64 1.63 1cliA1 LEU 261 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.72 1cliA1 LEU 261 HD23 -0.01 -0.03 -0.23 -0.04 0.89 0.59 1cliA1 PRO 262 HA -0.00 0.09 0.50 -0.51 4.44 4.52 1cliA1 PRO 262 HB2 -0.01 0.05 -0.13 -0.04 2.28 2.16 1cliA1 PRO 262 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.05 1cliA1 PRO 262 HG2 -0.02 0.13 -0.05 -0.04 2.03 2.05 1cliA1 PRO 262 HG3 -0.02 0.32 0.06 -0.04 2.03 2.35 1cliA1 PRO 262 HD2 -0.00 -0.02 0.00 -0.04 3.68 3.62 1cliA1 PRO 262 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 1cliA1 ASP 263 H -0.00 0.09 0.11 -0.55 8.40 8.05 1cliA1 ASP 263 HA 0.01 0.02 0.42 -0.75 4.63 4.32 1cliA1 ASP 263 HB2 0.00 0.01 0.12 -0.04 2.71 2.80 1cliA1 ASP 263 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 1cliA1 ASN 264 H 0.01 0.06 0.22 -0.55 8.53 8.28 1cliA1 ASN 264 HA 0.01 0.19 0.49 -0.75 4.76 4.70 1cliA1 ASN 264 HB2 0.01 0.22 0.10 -0.04 2.88 3.16 1cliA1 ASN 264 HB3 0.01 -0.08 0.20 -0.04 2.79 2.88 1cliA1 ASN 264 HD21 0.01 -0.04 -0.09 -0.04 7.03 6.87 1cliA1 ASN 264 HD22 0.00 0.11 -0.22 -0.04 7.74 7.60 1cliA1 THR 265 H 0.02 0.20 0.07 -0.55 8.28 8.01 1cliA1 THR 265 HA 0.01 0.18 0.93 -0.75 4.39 4.76 1cliA1 THR 265 HB 0.01 -0.11 -0.07 -0.04 4.32 4.10 1cliA1 THR 265 HG23 0.00 0.00 -0.36 -0.04 1.22 0.82 1cliA1 GLN 266 H 0.02 0.28 0.24 -0.55 8.47 8.46 1cliA1 GLN 266 HA 0.04 0.26 0.74 -0.75 4.36 4.64 1cliA1 GLN 266 HB2 0.04 0.05 -0.45 -0.04 2.15 1.75 1cliA1 GLN 266 HB3 0.03 -0.10 -0.16 -0.04 2.02 1.75 1cliA1 GLN 266 HG2 0.05 -0.09 -0.59 -0.04 2.40 1.73 1cliA1 GLN 266 HG3 0.07 0.13 -0.31 -0.04 2.39 2.24 1cliA1 GLN 266 HE21 0.06 -0.08 -0.10 -0.04 6.97 6.80 1cliA1 GLN 266 HE22 0.07 0.68 -0.07 -0.04 7.69 8.33 1cliA1 ALA 267 H 0.04 0.59 0.19 -0.55 8.40 8.66 1cliA1 ALA 267 HA 0.01 0.19 0.78 -0.75 4.34 4.55 1cliA1 ALA 267 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 1cliA1 VAL 268 H 0.02 0.72 0.30 -0.55 8.24 8.73 1cliA1 VAL 268 HA 0.06 0.16 0.84 -0.75 4.13 4.43 1cliA1 VAL 268 HB 0.04 -0.02 0.15 -0.04 2.12 2.25 1cliA1 VAL 268 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1cliA1 VAL 268 HG23 0.04 0.04 -0.18 -0.04 0.95 0.80 1cliA1 ILE 269 H 0.06 0.62 0.25 -0.55 8.25 8.62 1cliA1 ILE 269 HA 0.09 0.16 0.64 -0.75 4.18 4.31 1cliA1 ILE 269 HB 0.05 -0.04 0.15 -0.04 1.89 2.00 1cliA1 ILE 269 HG12 0.03 0.04 -0.21 -0.04 1.49 1.30 1cliA1 ILE 269 HG13 0.11 -0.01 -0.14 -0.04 1.21 1.14 1cliA1 ILE 269 HG23 0.31 -0.01 -0.28 -0.04 0.93 0.90 1cliA1 ILE 269 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 1cliA1 ASP 270 H 0.20 1.00 0.41 -0.55 8.40 9.46 1cliA1 ASP 270 HA 0.13 0.00 0.88 -0.75 4.63 4.89 1cliA1 ASP 270 HB2 0.13 0.02 0.11 -0.04 2.71 2.92 1cliA1 ASP 270 HB3 0.23 0.15 0.26 -0.04 2.70 3.29 1cliA1 GLU 271 H 0.12 0.20 0.07 -0.55 8.60 8.45 1cliA1 GLU 271 HA 0.16 0.12 0.37 -0.75 4.29 4.19 1cliA1 GLU 271 HB2 0.04 -0.01 0.02 -0.04 2.09 2.10 1cliA1 GLU 271 HB3 -0.04 0.00 0.02 -0.04 1.99 1.93 1cliA1 GLU 271 HG2 -0.38 0.05 -0.03 -0.04 2.34 1.94 1cliA1 GLU 271 HG3 -0.25 0.01 0.04 -0.04 2.34 2.10 1cliA1 SER 272 H 0.06 0.00 -0.25 -0.55 8.46 7.72 1cliA1 SER 272 HA -0.11 0.18 0.49 -0.75 4.49 4.29 1cliA1 SER 272 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 1cliA1 SER 272 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.88 1cliA1 SER 273 H 0.31 0.33 -0.39 -0.55 8.46 8.17 1cliA1 SER 273 HA 0.16 0.04 0.44 -0.75 4.49 4.38 1cliA1 SER 273 HB2 0.56 0.01 0.17 -0.04 3.95 4.64 1cliA1 SER 273 HB3 0.32 -0.10 0.16 -0.04 3.93 4.27 1cliA1 TRP 274 H 0.16 0.31 -0.52 -0.55 7.97 7.37 1cliA1 TRP 274 HA -0.36 0.09 0.47 -0.75 4.62 4.05 1cliA1 TRP 274 HB2 -0.95 -0.01 0.04 -0.04 3.23 2.27 1cliA1 TRP 274 HB3 -0.84 0.01 -0.46 -0.04 3.23 1.89 1cliA1 TRP 274 HD1 -0.01 0.11 -0.30 -0.04 7.22 6.97 1cliA1 TRP 274 HE1 0.30 0.41 -0.04 -0.04 10.20 10.82 1cliA1 TRP 274 HE3 0.39 -0.06 -0.13 -0.04 7.59 7.74 1cliA1 TRP 274 HZ2 0.48 0.01 -0.09 -0.04 7.44 7.80 1cliA1 TRP 274 HZ3 0.25 -0.02 -0.22 -0.04 7.13 7.10 1cliA1 TRP 274 HH2 0.19 -0.08 -0.11 -0.04 7.19 7.15 1cliA1 GLN 275 H -0.02 0.21 0.08 -0.55 8.47 8.19 1cliA1 GLN 275 HA -0.35 0.13 0.86 -0.75 4.36 4.25 1cliA1 GLN 275 HB2 -0.11 0.00 -0.04 -0.04 2.15 1.97 1cliA1 GLN 275 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 1cliA1 GLN 275 HG2 -0.06 -0.04 -0.03 -0.04 2.40 2.23 1cliA1 GLN 275 HG3 -0.04 0.11 -0.10 -0.04 2.39 2.31 1cliA1 GLN 275 HE21 -0.28 -0.02 0.02 -0.04 6.97 6.65 1cliA1 GLN 275 HE22 -0.18 0.01 0.01 -0.04 7.69 7.49 1cliA1 TRP 276 H -0.18 0.10 0.06 -0.55 7.97 7.39 1cliA1 TRP 276 HA 0.15 0.22 0.36 -0.75 4.62 4.60 1cliA1 TRP 276 HB2 -0.04 -0.07 0.03 -0.04 3.23 3.10 1cliA1 TRP 276 HB3 0.09 -0.04 -0.07 -0.04 3.23 3.17 1cliA1 TRP 276 HD1 -0.37 0.06 -0.06 -0.04 7.22 6.81 1cliA1 TRP 276 HE1 -0.05 0.00 -0.03 -0.04 10.20 10.08 1cliA1 TRP 276 HE3 -0.01 -0.07 -0.28 -0.04 7.59 7.18 1cliA1 TRP 276 HZ2 -0.69 -0.00 -0.04 -0.04 7.44 6.67 1cliA1 TRP 276 HZ3 -0.06 0.02 -0.07 -0.04 7.13 6.98 1cliA1 TRP 276 HH2 -0.25 0.00 -0.03 -0.04 7.19 6.87 1cliA1 PRO 277 HA 0.21 0.14 0.47 -0.51 4.44 4.75 1cliA1 PRO 277 HB2 0.46 -0.19 0.01 -0.04 2.28 2.52 1cliA1 PRO 277 HB3 0.24 0.11 0.09 -0.04 2.02 2.42 1cliA1 PRO 277 HG2 0.35 -0.02 0.01 -0.04 2.03 2.33 1cliA1 PRO 277 HG3 0.25 0.17 0.09 -0.04 2.03 2.51 1cliA1 PRO 277 HD2 0.22 -0.07 -0.12 -0.04 3.68 3.67 1cliA1 PRO 277 HD3 0.38 0.31 0.16 -0.04 3.65 4.45 1cliA1 GLU 278 H 0.12 0.23 0.14 -0.55 8.60 8.53 1cliA1 GLU 278 HA 0.12 0.09 0.35 -0.75 4.29 4.10 1cliA1 GLU 278 HB2 0.01 -0.01 0.03 -0.04 2.09 2.07 1cliA1 GLU 278 HB3 0.05 0.08 0.10 -0.04 1.99 2.18 1cliA1 GLU 278 HG2 0.06 -0.09 0.10 -0.04 2.34 2.37 1cliA1 GLU 278 HG3 -0.11 0.04 -0.11 -0.04 2.34 2.13 1cliA1 VAL 279 H -0.06 0.13 -0.44 -0.55 8.24 7.32 1cliA1 VAL 279 HA -0.29 0.10 0.36 -0.75 4.13 3.55 1cliA1 VAL 279 HB -0.91 -0.02 -0.07 -0.04 2.12 1.08 1cliA1 VAL 279 HG13 -0.37 0.02 -0.11 -0.04 0.97 0.47 1cliA1 VAL 279 HG23 -0.12 0.04 -0.01 -0.04 0.95 0.82 1cliA1 PHE 280 H -0.11 0.29 -0.22 -0.55 8.34 7.75 1cliA1 PHE 280 HA -0.26 0.03 0.34 -0.75 4.62 3.97 1cliA1 PHE 280 HB2 -0.01 0.19 -0.04 -0.04 3.15 3.25 1cliA1 PHE 280 HB3 -0.49 0.01 -0.03 -0.04 3.06 2.51 1cliA1 PHE 280 HD2 -0.32 0.12 -0.05 -0.04 7.28 6.99 1cliA1 PHE 280 HE2 -0.11 0.06 -0.08 -0.04 7.38 7.21 1cliA1 PHE 280 HZ -0.09 0.15 -0.70 -0.04 7.32 6.64 1cliA1 ASN 281 H 0.25 0.27 -0.35 -0.55 8.53 8.15 1cliA1 ASN 281 HA 0.29 0.08 0.43 -0.75 4.76 4.81 1cliA1 ASN 281 HB2 0.15 0.07 0.07 -0.04 2.88 3.13 1cliA1 ASN 281 HB3 0.09 0.01 -0.03 -0.04 2.79 2.81 1cliA1 ASN 281 HD21 0.08 0.09 -0.10 -0.04 7.03 7.06 1cliA1 ASN 281 HD22 0.10 -0.06 -0.07 -0.04 7.74 7.67 1cliA1 TRP 282 H 0.23 0.48 -0.22 -0.55 7.97 7.90 1cliA1 TRP 282 HA -0.03 0.02 0.35 -0.75 4.62 4.21 1cliA1 TRP 282 HB2 -0.11 0.13 0.15 -0.04 3.23 3.36 1cliA1 TRP 282 HB3 -0.15 0.13 0.16 -0.04 3.23 3.32 1cliA1 TRP 282 HD1 -0.06 0.00 -0.02 -0.04 7.22 7.10 1cliA1 TRP 282 HE1 -0.04 0.01 -0.06 -0.04 10.20 10.08 1cliA1 TRP 282 HE3 -0.11 0.04 -0.33 -0.04 7.59 7.15 1cliA1 TRP 282 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.32 1cliA1 TRP 282 HZ3 -0.04 0.00 -0.16 -0.04 7.13 6.89 1cliA1 TRP 282 HH2 -0.02 0.04 -0.11 -0.04 7.19 7.06 1cliA1 LEU 283 H 0.15 0.59 -0.08 -0.55 8.37 8.48 1cliA1 LEU 283 HA 0.11 0.03 0.37 -0.75 4.35 4.11 1cliA1 LEU 283 HB2 -0.21 0.03 0.05 -0.04 1.64 1.47 1cliA1 LEU 283 HB3 -0.08 -0.04 -0.05 -0.04 1.64 1.42 1cliA1 LEU 283 HG -0.08 0.24 0.00 -0.04 1.64 1.76 1cliA1 LEU 283 HD13 -0.78 -0.03 -0.12 -0.04 0.93 -0.04 1cliA1 LEU 283 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.96 1cliA1 GLN 284 H 0.08 0.51 -0.32 -0.55 8.47 8.19 1cliA1 GLN 284 HA 0.10 -0.06 0.44 -0.75 4.36 4.09 1cliA1 GLN 284 HB2 0.33 -0.07 0.09 -0.04 2.15 2.45 1cliA1 GLN 284 HB3 0.24 0.19 0.27 -0.04 2.02 2.68 1cliA1 GLN 284 HG2 0.18 -0.05 -0.02 -0.04 2.40 2.46 1cliA1 GLN 284 HG3 0.07 0.05 -0.31 -0.04 2.39 2.16 1cliA1 GLN 284 HE21 0.08 0.13 -0.11 -0.04 6.97 7.02 1cliA1 GLN 284 HE22 0.04 -0.03 -0.29 -0.04 7.69 7.37 1cliA1 THR 285 H -0.06 0.60 -0.12 -0.55 8.28 8.15 1cliA1 THR 285 HA -0.07 0.04 0.44 -0.75 4.39 4.04 1cliA1 THR 285 HB -0.26 0.05 0.14 -0.04 4.32 4.21 1cliA1 THR 285 HG23 -0.16 -0.01 -0.10 -0.04 1.22 0.91 1cliA1 ALA 286 H -0.43 0.65 0.02 -0.55 8.40 8.09 1cliA1 ALA 286 HA -0.34 0.07 0.47 -0.75 4.34 3.78 1cliA1 ALA 286 HB3 -0.83 -0.01 0.07 -0.04 1.41 0.59 1cliA1 GLY 287 H -0.11 0.36 -0.28 -0.55 8.43 7.86 1cliA1 GLY 287 HA2 -0.03 0.13 0.67 -0.51 4.01 4.26 1cliA1 GLY 287 HA3 0.01 -0.04 0.27 -0.51 4.01 3.73 1cliA1 ASN 288 H -0.05 0.25 -0.32 -0.55 8.53 7.87 1cliA1 ASN 288 HA -0.01 0.06 0.29 -0.75 4.76 4.35 1cliA1 ASN 288 HB2 -0.00 0.15 0.12 -0.04 2.88 3.11 1cliA1 ASN 288 HB3 -0.00 -0.10 0.15 -0.04 2.79 2.80 1cliA1 ASN 288 HD21 -0.04 0.01 -0.12 -0.04 7.03 6.84 1cliA1 ASN 288 HD22 -0.02 0.02 -0.24 -0.04 7.74 7.46 1cliA1 VAL 289 H 0.05 0.32 -0.02 -0.55 8.24 8.04 1cliA1 VAL 289 HA 0.07 0.04 0.41 -0.75 4.13 3.89 1cliA1 VAL 289 HB 0.13 -0.03 0.04 -0.04 2.12 2.23 1cliA1 VAL 289 HG13 0.12 0.05 -0.15 -0.04 0.97 0.95 1cliA1 VAL 289 HG23 0.12 0.01 -0.10 -0.04 0.95 0.94 1cliA1 GLU 290 H 0.08 0.09 0.18 -0.55 8.60 8.40 1cliA1 GLU 290 HA 0.11 0.12 0.46 -0.75 4.29 4.24 1cliA1 GLU 290 HB2 0.07 0.15 0.16 -0.04 2.09 2.43 1cliA1 GLU 290 HB3 0.10 -0.09 0.13 -0.04 1.99 2.09 1cliA1 GLU 290 HG2 0.17 -0.21 -0.00 -0.04 2.34 2.26 1cliA1 GLU 290 HG3 0.08 0.12 0.09 -0.04 2.34 2.59 1cliA1 HIS 291 H 0.25 0.17 0.17 -0.55 8.41 8.46 1cliA1 HIS 291 HA 0.28 0.14 0.36 -0.75 4.63 4.66 1cliA1 HIS 291 HB2 0.14 0.07 0.15 -0.04 3.26 3.58 1cliA1 HIS 291 HB3 0.18 -0.06 0.15 -0.04 3.20 3.43 1cliA1 HIS 291 HD2 0.10 0.03 0.02 -0.04 6.97 7.07 1cliA1 HIS 291 HE1 0.19 0.00 -0.03 -0.04 7.75 7.87 1cliA1 HIS 292 H 0.36 0.09 -0.09 -0.55 8.41 8.23 1cliA1 HIS 292 HA 0.44 0.11 0.39 -0.75 4.63 4.82 1cliA1 HIS 292 HB2 0.02 0.02 0.10 -0.04 3.26 3.37 1cliA1 HIS 292 HB3 -0.03 -0.02 0.04 -0.04 3.20 3.15 1cliA1 HIS 292 HD2 -0.62 0.02 0.02 -0.04 6.97 6.34 1cliA1 HIS 292 HE1 -0.83 0.02 -0.05 -0.04 7.75 6.85 1cliA1 GLU 293 H 0.21 0.10 -0.24 -0.55 8.60 8.12 1cliA1 GLU 293 HA 0.17 0.07 0.37 -0.75 4.29 4.15 1cliA1 GLU 293 HB2 0.10 -0.01 0.07 -0.04 2.09 2.21 1cliA1 GLU 293 HB3 0.11 0.09 0.02 -0.04 1.99 2.17 1cliA1 GLU 293 HG2 0.03 -0.01 -0.12 -0.04 2.34 2.20 1cliA1 GLU 293 HG3 0.04 -0.00 0.06 -0.04 2.34 2.40 1cliA1 MET 294 H 0.13 0.42 -0.42 -0.55 8.47 8.06 1cliA1 MET 294 HA 0.10 0.01 0.48 -0.75 4.52 4.37 1cliA1 MET 294 HB2 -0.05 0.24 0.10 -0.04 2.15 2.39 1cliA1 MET 294 HB3 -0.50 -0.04 -0.05 -0.04 2.03 1.40 1cliA1 MET 294 HG2 0.15 0.12 -0.14 -0.04 2.63 2.72 1cliA1 MET 294 HG3 0.25 0.03 -0.06 -0.04 2.56 2.74 1cliA1 MET 294 HE3 -0.13 -0.01 -0.02 -0.04 2.10 1.90 1cliA1 TYR 295 H 0.18 0.34 -0.16 -0.55 8.29 8.11 1cliA1 TYR 295 HA -0.20 0.24 0.49 -0.75 4.56 4.34 1cliA1 TYR 295 HB2 0.29 0.11 0.13 -0.04 3.06 3.54 1cliA1 TYR 295 HB3 -0.66 -0.13 0.12 -0.04 2.98 2.27 1cliA1 TYR 295 HD2 -0.86 0.09 0.01 -0.04 7.15 6.34 1cliA1 TYR 295 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.73 1cliA1 ARG 296 H 0.21 0.06 -0.72 -0.55 8.46 7.46 1cliA1 ARG 296 HA 0.35 0.23 0.52 -0.75 4.34 4.68 1cliA1 ARG 296 HB2 0.37 -0.01 -0.02 -0.04 1.90 2.20 1cliA1 ARG 296 HB3 0.18 0.01 0.13 -0.04 1.80 2.08 1cliA1 ARG 296 HG2 0.12 -0.06 -0.04 -0.04 1.67 1.64 1cliA1 ARG 296 HG3 0.10 0.03 -0.18 -0.04 1.67 1.58 1cliA1 ARG 296 HD2 0.29 0.14 0.11 -0.04 3.22 3.73 1cliA1 ARG 296 HD3 0.21 -0.03 -0.01 -0.04 3.22 3.35 1cliA1 THR 297 H -0.04 0.42 0.03 -0.55 8.28 8.14 1cliA1 THR 297 HA -0.20 0.11 0.67 -0.75 4.39 4.22 1cliA1 THR 297 HB -0.56 0.06 0.15 -0.04 4.32 3.93 1cliA1 THR 297 HG23 -0.88 -0.04 0.07 -0.04 1.22 0.33 1cliA1 PHE 298 H -0.07 0.55 0.06 -0.55 8.34 8.32 1cliA1 PHE 298 HA -0.00 0.26 0.93 -0.75 4.62 5.05 1cliA1 PHE 298 HB2 -0.19 0.12 0.05 -0.04 3.15 3.09 1cliA1 PHE 298 HB3 0.16 -0.21 0.08 -0.04 3.06 3.05 1cliA1 PHE 298 HD2 -0.05 0.08 0.07 -0.04 7.28 7.34 1cliA1 PHE 298 HE2 -0.14 0.01 -0.07 -0.04 7.38 7.14 1cliA1 PHE 298 HZ -0.06 -0.08 -0.07 -0.04 7.32 7.08 1cliA1 ASN 299 H 0.12 0.17 0.12 -0.55 8.53 8.39 1cliA1 ASN 299 HA 0.09 0.16 0.44 -0.75 4.76 4.70 1cliA1 ASN 299 HB2 -0.08 0.47 0.07 -0.04 2.88 3.29 1cliA1 ASN 299 HB3 -0.02 0.16 0.07 -0.04 2.79 2.97 1cliA1 ASN 299 HD21 -0.11 0.30 0.05 -0.04 7.03 7.22 1cliA1 ASN 299 HD22 0.03 0.10 -0.05 -0.04 7.74 7.78 1cliA1 CYS 300 H -0.77 0.02 -0.23 -0.55 8.50 6.98 1cliA1 CYS 300 HA -2.09 -0.04 0.19 -0.75 4.58 1.89 1cliA1 CYS 300 HB2 -0.40 0.23 -0.10 -0.04 2.97 2.66 1cliA1 CYS 300 HB3 -1.72 -0.03 0.11 -0.04 2.97 1.28 1cliA1 GLY 301 H -0.55 0.01 -0.35 -0.55 8.43 7.00 1cliA1 GLY 301 HA2 0.04 -0.02 0.27 -0.51 4.01 3.78 1cliA1 GLY 301 HA3 0.17 0.26 0.76 -0.51 4.01 4.69 1cliA1 VAL 302 H -0.07 0.29 -0.37 -0.55 8.24 7.53 1cliA1 VAL 302 HA -0.10 0.23 0.89 -0.75 4.13 4.40 1cliA1 VAL 302 HB -0.18 0.07 0.06 -0.04 2.12 2.03 1cliA1 VAL 302 HG13 -0.51 -0.03 -0.20 -0.04 0.97 0.19 1cliA1 VAL 302 HG23 -0.33 0.02 -0.31 -0.04 0.95 0.29 1cliA1 GLY 303 H -0.01 0.50 0.10 -0.55 8.43 8.47 1cliA1 GLY 303 HA2 0.09 0.13 0.74 -0.51 4.01 4.46 1cliA1 GLY 303 HA3 0.41 0.00 0.29 -0.51 4.01 4.20 1cliA1 MET 304 H -0.30 0.36 0.18 -0.55 8.47 8.16 1cliA1 MET 304 HA -0.17 0.28 0.93 -0.75 4.52 4.81 1cliA1 MET 304 HB2 -0.42 -0.01 -0.27 -0.04 2.15 1.41 1cliA1 MET 304 HB3 -0.64 -0.06 -0.00 -0.04 2.03 1.28 1cliA1 MET 304 HG2 -0.24 -0.02 -0.21 -0.04 2.63 2.11 1cliA1 MET 304 HG3 -0.13 0.19 -0.01 -0.04 2.56 2.57 1cliA1 MET 304 HE3 0.05 -0.01 -0.09 -0.04 2.10 2.02 1cliA1 ILE 305 H -0.23 0.51 0.28 -0.55 8.25 8.25 1cliA1 ILE 305 HA -0.36 0.34 1.11 -0.75 4.18 4.52 1cliA1 ILE 305 HB -0.28 -0.01 0.01 -0.04 1.89 1.57 1cliA1 ILE 305 HG12 -0.47 0.02 -0.12 -0.04 1.49 0.88 1cliA1 ILE 305 HG13 -0.47 -0.07 -0.42 -0.04 1.21 0.20 1cliA1 ILE 305 HG23 -0.23 -0.01 -0.30 -0.04 0.93 0.35 1cliA1 ILE 305 HD13 -0.51 -0.01 -0.17 -0.04 0.88 0.15 1cliA1 ILE 306 H -0.25 0.75 0.36 -0.55 8.25 8.56 1cliA1 ILE 306 HA -0.13 0.31 1.17 -0.75 4.18 4.79 1cliA1 ILE 306 HB -0.16 -0.08 0.06 -0.04 1.89 1.67 1cliA1 ILE 306 HG12 -0.12 0.03 -0.12 -0.04 1.49 1.23 1cliA1 ILE 306 HG13 -0.13 0.05 -0.14 -0.04 1.21 0.95 1cliA1 ILE 306 HG23 -0.10 0.02 -0.17 -0.04 0.93 0.65 1cliA1 ILE 306 HD13 -0.23 -0.05 -0.31 -0.04 0.88 0.25 1cliA1 ALA 307 H -0.07 0.79 0.36 -0.55 8.40 8.92 1cliA1 ALA 307 HA -0.07 0.28 0.89 -0.75 4.34 4.68 1cliA1 ALA 307 HB3 -0.01 -0.03 -0.01 -0.04 1.41 1.32 1cliA1 LEU 308 H -0.08 0.64 0.29 -0.55 8.37 8.68 1cliA1 LEU 308 HA -0.39 0.10 0.62 -0.75 4.35 3.92 1cliA1 LEU 308 HB2 -0.19 0.10 0.05 -0.04 1.64 1.56 1cliA1 LEU 308 HB3 -0.17 0.04 -0.11 -0.04 1.64 1.36 1cliA1 LEU 308 HG -0.11 0.02 -0.21 -0.04 1.64 1.31 1cliA1 LEU 308 HD13 -0.08 -0.00 -0.33 -0.04 0.93 0.48 1cliA1 LEU 308 HD23 -0.10 -0.01 -0.22 -0.04 0.89 0.52 1cliA1 PRO 309 HA -0.02 0.03 0.50 -0.51 4.44 4.45 1cliA1 PRO 309 HB2 -0.06 -0.04 -0.00 -0.04 2.28 2.13 1cliA1 PRO 309 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1cliA1 PRO 309 HG2 -0.11 0.06 0.09 -0.04 2.03 2.03 1cliA1 PRO 309 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 1cliA1 PRO 309 HD2 -0.25 0.12 0.22 -0.04 3.68 3.72 1cliA1 PRO 309 HD3 -0.84 0.23 0.26 -0.04 3.65 3.27 1cliA1 ALA 310 H -0.01 0.21 0.24 -0.55 8.40 8.29 1cliA1 ALA 310 HA -0.02 0.05 0.55 -0.75 4.34 4.17 1cliA1 ALA 310 HB3 0.00 0.06 0.19 -0.04 1.41 1.63 1cliA1 PRO 311 HA -0.01 0.08 0.51 -0.51 4.44 4.52 1cliA1 PRO 311 HB2 -0.00 0.06 0.16 -0.04 2.28 2.46 1cliA1 PRO 311 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1cliA1 PRO 311 HG2 -0.01 0.08 -0.10 -0.04 2.03 1.96 1cliA1 PRO 311 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 1cliA1 PRO 311 HD2 -0.01 -0.05 0.04 -0.04 3.68 3.62 1cliA1 PRO 311 HD3 0.00 0.13 0.13 -0.04 3.65 3.87 1cliA1 GLU 312 H -0.03 0.29 -0.92 -0.55 8.60 7.40 1cliA1 GLU 312 HA -0.02 0.12 0.76 -0.75 4.29 4.40 1cliA1 GLU 312 HB2 -0.06 0.18 -0.07 -0.04 2.09 2.10 1cliA1 GLU 312 HB3 -0.05 -0.05 0.13 -0.04 1.99 1.98 1cliA1 GLU 312 HG2 -0.02 0.10 -0.07 -0.04 2.34 2.30 1cliA1 GLU 312 HG3 -0.03 -0.09 -0.47 -0.04 2.34 1.70 1cliA1 VAL 313 H -0.02 0.44 0.15 -0.55 8.24 8.26 1cliA1 VAL 313 HA -0.04 0.14 0.45 -0.75 4.13 3.91 1cliA1 VAL 313 HB -0.03 0.07 0.16 -0.04 2.12 2.29 1cliA1 VAL 313 HG13 -0.00 0.08 0.19 -0.04 0.97 1.19 1cliA1 VAL 313 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 1cliA1 ASP 314 H -0.00 0.17 -0.00 -0.55 8.40 8.01 1cliA1 ASP 314 HA 0.01 0.10 0.36 -0.75 4.63 4.34 1cliA1 ASP 314 HB2 0.00 0.02 0.01 -0.04 2.71 2.70 1cliA1 ASP 314 HB3 0.01 0.05 0.02 -0.04 2.70 2.75 1cliA1 LYS 315 H -0.01 0.04 -0.51 -0.55 8.42 7.38 1cliA1 LYS 315 HA -0.00 0.08 0.41 -0.75 4.32 4.06 1cliA1 LYS 315 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.86 1cliA1 LYS 315 HB3 -0.02 0.09 0.08 -0.04 1.79 1.90 1cliA1 LYS 315 HG2 -0.02 0.07 -0.03 -0.04 1.46 1.45 1cliA1 LYS 315 HG3 -0.01 0.00 -0.24 -0.04 1.46 1.16 1cliA1 LYS 315 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1cliA1 LYS 315 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 1cliA1 LYS 315 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.01 1cliA1 LYS 315 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1cliA1 ALA 316 H -0.03 0.59 -0.08 -0.55 8.40 8.34 1cliA1 ALA 316 HA -0.03 0.06 0.39 -0.75 4.34 4.01 1cliA1 ALA 316 HB3 -0.05 0.03 0.04 -0.04 1.41 1.38 1cliA1 LEU 317 H -0.02 0.53 -0.28 -0.55 8.37 8.05 1cliA1 LEU 317 HA -0.01 -0.01 0.33 -0.75 4.35 3.90 1cliA1 LEU 317 HB2 0.00 0.24 0.13 -0.04 1.64 1.97 1cliA1 LEU 317 HB3 0.02 0.03 -0.09 -0.04 1.64 1.57 1cliA1 LEU 317 HG 0.05 0.09 -0.14 -0.04 1.64 1.60 1cliA1 LEU 317 HD13 -0.04 -0.01 -0.21 -0.04 0.93 0.63 1cliA1 LEU 317 HD23 0.05 -0.04 -0.12 -0.04 0.89 0.74 1cliA1 ALA 318 H 0.00 0.38 -0.40 -0.55 8.40 7.84 1cliA1 ALA 318 HA 0.02 0.02 0.47 -0.75 4.34 4.10 1cliA1 ALA 318 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1cliA1 LEU 319 H -0.00 0.39 -0.15 -0.55 8.37 8.06 1cliA1 LEU 319 HA 0.00 0.05 0.38 -0.75 4.35 4.03 1cliA1 LEU 319 HB2 -0.01 0.11 0.16 -0.04 1.64 1.85 1cliA1 LEU 319 HB3 -0.01 0.00 -0.10 -0.04 1.64 1.49 1cliA1 LEU 319 HG -0.01 -0.02 -0.02 -0.04 1.64 1.56 1cliA1 LEU 319 HD13 -0.01 0.06 -0.03 -0.04 0.93 0.91 1cliA1 LEU 319 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.75 1cliA1 LEU 320 H -0.01 0.58 -0.14 -0.55 8.37 8.26 1cliA1 LEU 320 HA 0.01 0.04 0.31 -0.75 4.35 3.96 1cliA1 LEU 320 HB2 -0.01 0.04 0.07 -0.04 1.64 1.70 1cliA1 LEU 320 HB3 -0.01 -0.10 -0.11 -0.04 1.64 1.38 1cliA1 LEU 320 HG -0.03 0.21 0.01 -0.04 1.64 1.79 1cliA1 LEU 320 HD13 -0.09 -0.03 -0.21 -0.04 0.93 0.56 1cliA1 LEU 320 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.66 1cliA1 ASN 321 H 0.02 0.58 -0.11 -0.55 8.53 8.47 1cliA1 ASN 321 HA 0.05 0.14 0.53 -0.75 4.76 4.73 1cliA1 ASN 321 HB2 0.04 0.11 0.18 -0.04 2.88 3.17 1cliA1 ASN 321 HB3 0.05 -0.05 0.09 -0.04 2.79 2.84 1cliA1 ASN 321 HD21 0.09 0.19 0.12 -0.04 7.03 7.40 1cliA1 ASN 321 HD22 0.05 -0.02 0.01 -0.04 7.74 7.75 1cliA1 ALA 322 H 0.02 0.48 -0.40 -0.55 8.40 7.96 1cliA1 ALA 322 HA 0.02 0.01 0.53 -0.75 4.34 4.15 1cliA1 ALA 322 HB3 0.01 -0.01 0.17 -0.04 1.41 1.55 1cliA1 ASN 323 H 0.03 0.14 -1.02 -0.55 8.53 7.13 1cliA1 ASN 323 HA 0.02 0.14 0.81 -0.75 4.76 4.97 1cliA1 ASN 323 HB2 0.02 0.26 0.01 -0.04 2.88 3.12 1cliA1 ASN 323 HB3 0.03 -0.10 0.08 -0.04 2.79 2.76 1cliA1 ASN 323 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.88 1cliA1 ASN 323 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 1cliA1 GLY 324 H 0.04 0.37 0.05 -0.55 8.43 8.34 1cliA1 GLY 324 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 1cliA1 GLY 324 HA3 0.04 0.09 0.63 -0.51 4.01 4.26 1cliA1 GLU 325 H 0.06 0.23 -0.08 -0.55 8.60 8.27 1cliA1 GLU 325 HA 0.13 0.12 0.58 -0.75 4.29 4.36 1cliA1 GLU 325 HB2 0.06 0.04 -0.29 -0.04 2.09 1.86 1cliA1 GLU 325 HB3 0.07 -0.10 -0.11 -0.04 1.99 1.82 1cliA1 GLU 325 HG2 0.07 0.10 -0.12 -0.04 2.34 2.35 1cliA1 GLU 325 HG3 0.05 -0.06 -0.06 -0.04 2.34 2.23 1cliA1 ASN 326 H 0.17 0.16 0.08 -0.55 8.53 8.39 1cliA1 ASN 326 HA 0.16 0.20 0.81 -0.75 4.76 5.18 1cliA1 ASN 326 HB2 0.16 0.08 0.07 -0.04 2.88 3.15 1cliA1 ASN 326 HB3 0.27 -0.12 0.30 -0.04 2.79 3.20 1cliA1 ASN 326 HD21 -0.04 0.01 0.03 -0.04 7.03 6.99 1cliA1 ASN 326 HD22 0.23 -0.04 0.11 -0.04 7.74 8.00 1cliA1 ALA 327 H 0.16 0.27 -0.08 -0.55 8.40 8.21 1cliA1 ALA 327 HA 0.07 0.45 1.26 -0.75 4.34 5.36 1cliA1 ALA 327 HB3 -0.01 -0.02 -0.04 -0.04 1.41 1.30 1cliA1 TRP 328 H -0.25 0.47 0.36 -0.55 7.97 8.00 1cliA1 TRP 328 HA 0.00 0.12 0.68 -0.75 4.62 4.67 1cliA1 TRP 328 HB2 0.04 -0.00 0.14 -0.04 3.23 3.37 1cliA1 TRP 328 HB3 0.03 0.06 -0.19 -0.04 3.23 3.09 1cliA1 TRP 328 HD1 0.09 0.20 -0.32 -0.04 7.22 7.14 1cliA1 TRP 328 HE1 0.03 -0.03 -0.28 -0.04 10.20 9.88 1cliA1 TRP 328 HE3 -0.02 -0.10 -0.38 -0.04 7.59 7.05 1cliA1 TRP 328 HZ2 -1.48 -0.01 -0.21 -0.04 7.44 5.70 1cliA1 TRP 328 HZ3 -0.06 0.02 0.03 -0.04 7.13 7.08 1cliA1 TRP 328 HH2 -0.35 0.19 -0.10 -0.04 7.19 6.89 1cliA1 LYS 329 H 0.25 0.19 0.17 -0.55 8.42 8.48 1cliA1 LYS 329 HA -0.09 0.14 0.84 -0.75 4.32 4.47 1cliA1 LYS 329 HB2 0.05 -0.03 0.12 -0.04 1.87 1.97 1cliA1 LYS 329 HB3 0.12 -0.00 0.24 -0.04 1.79 2.11 1cliA1 LYS 329 HG2 0.04 0.00 -0.07 -0.04 1.46 1.40 1cliA1 LYS 329 HG3 -0.01 0.05 0.09 -0.04 1.46 1.56 1cliA1 LYS 329 HD2 0.03 -0.04 0.04 -0.04 1.69 1.68 1cliA1 LYS 329 HD3 0.06 -0.01 0.03 -0.04 1.68 1.71 1cliA1 LYS 329 HE2 0.01 -0.01 0.07 -0.04 2.99 3.02 1cliA1 LYS 329 HE3 0.02 -0.03 0.03 -0.04 2.99 2.98 1cliA1 ILE 330 H -0.25 0.38 0.33 -0.55 8.25 8.17 1cliA1 ILE 330 HA 0.22 0.19 0.81 -0.75 4.18 4.65 1cliA1 ILE 330 HB -0.67 -0.02 -0.06 -0.04 1.89 1.10 1cliA1 ILE 330 HG12 0.10 -0.14 -0.07 -0.04 1.49 1.34 1cliA1 ILE 330 HG13 0.18 0.08 -0.01 -0.04 1.21 1.41 1cliA1 ILE 330 HG23 -0.24 0.01 -0.34 -0.04 0.93 0.32 1cliA1 ILE 330 HD13 -0.40 0.00 -0.14 -0.04 0.88 0.29 1cliA1 GLY 331 H -0.04 0.42 0.22 -0.55 8.43 8.48 1cliA1 GLY 331 HA2 0.06 0.05 0.52 -0.51 4.01 4.13 1cliA1 GLY 331 HA3 0.03 0.14 0.51 -0.51 4.01 4.18 1cliA1 ILE 332 H 0.02 0.52 0.35 -0.55 8.25 8.59 1cliA1 ILE 332 HA -0.01 0.17 0.86 -0.75 4.18 4.45 1cliA1 ILE 332 HB 0.02 -0.00 -0.19 -0.04 1.89 1.68 1cliA1 ILE 332 HG12 0.01 -0.01 0.12 -0.04 1.49 1.57 1cliA1 ILE 332 HG13 0.01 0.12 -0.12 -0.04 1.21 1.18 1cliA1 ILE 332 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.78 1cliA1 ILE 332 HD13 0.02 -0.03 0.00 -0.04 0.88 0.83 1cliA1 ILE 333 H 0.01 0.48 0.27 -0.55 8.25 8.45 1cliA1 ILE 333 HA 0.01 0.39 1.07 -0.75 4.18 4.89 1cliA1 ILE 333 HB 0.01 -0.00 0.13 -0.04 1.89 1.99 1cliA1 ILE 333 HG12 -0.01 0.03 -0.20 -0.04 1.49 1.27 1cliA1 ILE 333 HG13 -0.01 -0.05 -0.33 -0.04 1.21 0.77 1cliA1 ILE 333 HG23 0.01 -0.03 -0.26 -0.04 0.93 0.60 1cliA1 ILE 333 HD13 -0.00 0.00 -0.17 -0.04 0.88 0.67 1cliA1 LYS 334 H 0.02 0.60 0.35 -0.55 8.42 8.83 1cliA1 LYS 334 HA 0.02 0.07 0.96 -0.75 4.32 4.62 1cliA1 LYS 334 HB2 0.02 0.02 -0.08 -0.04 1.87 1.79 1cliA1 LYS 334 HB3 0.02 0.08 -0.01 -0.04 1.79 1.84 1cliA1 LYS 334 HG2 0.02 0.02 -0.08 -0.04 1.46 1.38 1cliA1 LYS 334 HG3 0.02 -0.05 -0.42 -0.04 1.46 0.96 1cliA1 LYS 334 HD2 0.03 0.00 -0.12 -0.04 1.69 1.56 1cliA1 LYS 334 HD3 0.02 0.04 -0.06 -0.04 1.68 1.64 1cliA1 LYS 334 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1cliA1 LYS 334 HE3 0.03 -0.03 -0.10 -0.04 2.99 2.85 1cliA1 ALA 335 H 0.01 0.10 0.17 -0.55 8.40 8.14 1cliA1 ALA 335 HA 0.01 0.34 0.76 -0.75 4.34 4.69 1cliA1 ALA 335 HB3 0.01 -0.01 0.16 -0.04 1.41 1.52 1cliA1 SER 336 H 0.02 0.47 -0.14 -0.55 8.46 8.27 1cliA1 SER 336 HA 0.02 0.04 0.35 -0.75 4.49 4.14 1cliA1 SER 336 HB2 0.02 0.09 -0.32 -0.04 3.95 3.70 1cliA1 SER 336 HB3 0.03 0.02 -0.43 -0.04 3.93 3.50 1cliA1 ASP 337 H 0.02 0.28 0.12 -0.55 8.40 8.27 1cliA1 ASP 337 HA 0.02 0.10 0.74 -0.75 4.63 4.73 1cliA1 ASP 337 HB2 0.02 -0.01 0.01 -0.04 2.71 2.68 1cliA1 ASP 337 HB3 0.02 -0.01 -0.03 -0.04 2.70 2.63 1cliA1 SER 338 H 0.03 0.06 0.04 -0.55 8.46 8.04 1cliA1 SER 338 HA 0.03 -0.09 0.37 -0.75 4.49 4.06 1cliA1 SER 338 HB2 0.02 -0.02 0.02 -0.04 3.95 3.93 1cliA1 SER 338 HB3 0.02 -0.04 -0.05 -0.04 3.93 3.82 1cliA1 GLU 339 H 0.05 0.04 0.08 -0.55 8.60 8.22 1cliA1 GLU 339 HA 0.09 -0.03 0.37 -0.75 4.29 3.97 1cliA1 GLU 339 HB2 0.06 0.36 0.16 -0.04 2.09 2.63 1cliA1 GLU 339 HB3 0.10 0.00 0.09 -0.04 1.99 2.14 1cliA1 GLU 339 HG2 0.06 -0.00 0.04 -0.04 2.34 2.39 1cliA1 GLU 339 HG3 0.03 -0.07 -0.08 -0.04 2.34 2.19 1cliA1 GLN 340 H 0.10 0.07 0.08 -0.55 8.47 8.17 1cliA1 GLN 340 HA 0.07 0.20 0.34 -0.75 4.36 4.21 1cliA1 GLN 340 HB2 0.11 0.02 0.07 -0.04 2.15 2.31 1cliA1 GLN 340 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 1cliA1 GLN 340 HG2 0.06 -0.20 0.05 -0.04 2.40 2.27 1cliA1 GLN 340 HG3 0.06 0.05 0.05 -0.04 2.39 2.50 1cliA1 GLN 340 HE21 0.03 -0.02 0.03 -0.04 6.97 6.97 1cliA1 GLN 340 HE22 0.04 -0.14 -0.21 -0.04 7.69 7.34 1cliA1 ARG 341 H 0.21 0.10 -0.44 -0.55 8.46 7.78 1cliA1 ARG 341 HA 0.10 0.22 0.68 -0.75 4.34 4.59 1cliA1 ARG 341 HB2 -0.00 -0.00 -0.08 -0.04 1.90 1.77 1cliA1 ARG 341 HB3 0.06 0.08 -0.14 -0.04 1.80 1.76 1cliA1 ARG 341 HG2 0.76 -0.06 -0.09 -0.04 1.67 2.24 1cliA1 ARG 341 HG3 0.09 0.05 -0.25 -0.04 1.67 1.51 1cliA1 ARG 341 HD2 0.19 0.16 -0.11 -0.04 3.22 3.42 1cliA1 ARG 341 HD3 0.25 -0.30 -0.12 -0.04 3.22 3.00 1cliA1 VAL 342 H 0.11 0.59 0.23 -0.55 8.24 8.61 1cliA1 VAL 342 HA 0.36 0.12 0.78 -0.75 4.13 4.63 1cliA1 VAL 342 HB 0.13 0.08 -0.15 -0.04 2.12 2.13 1cliA1 VAL 342 HG13 0.13 0.02 -0.17 -0.04 0.97 0.90 1cliA1 VAL 342 HG23 0.08 -0.02 -0.13 -0.04 0.95 0.84 1cliA1 VAL 343 H 0.28 0.18 0.06 -0.55 8.24 8.21 1cliA1 VAL 343 HA 0.03 0.06 0.81 -0.75 4.13 4.28 1cliA1 VAL 343 HB 0.22 -0.00 0.19 -0.04 2.12 2.49 1cliA1 VAL 343 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 1cliA1 VAL 343 HG23 -0.31 0.00 -0.07 -0.04 0.95 0.53 1cliA1 ILE 344 H 0.08 0.55 0.24 -0.55 8.25 8.57 1cliA1 ILE 344 HA 0.07 0.01 0.44 -0.75 4.18 3.95 1cliA1 ILE 344 HB 0.03 0.19 0.14 -0.04 1.89 2.21 1cliA1 ILE 344 HG12 0.08 0.09 0.35 -0.04 1.49 1.97 1cliA1 ILE 344 HG13 0.06 0.02 -0.09 -0.04 1.21 1.15 1cliA1 ILE 344 HG23 0.03 0.00 -0.09 -0.04 0.93 0.82 1cliA1 ILE 344 HD13 0.02 -0.01 0.06 -0.04 0.88 0.90 1cliA1 GLU 345 H 0.05 0.06 -0.03 -0.55 8.60 8.14 1cliA1 GLU 345 HA 0.03 0.17 0.33 -0.75 4.29 4.06 1cliA1 GLU 345 HB2 0.05 0.13 -0.30 -0.04 2.09 1.93 1cliA1 GLU 345 HB3 0.05 -0.03 -0.15 -0.04 1.99 1.82 1cliA1 GLU 345 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.31 1cliA1 GLU 345 HG3 0.04 0.03 -0.02 -0.04 2.34 2.35