============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 2 1.040 38.367 18.048 56.280 -99.200 -91.000 TRP6 2 1.020 37.325 19.379 57.927 -99.200 -91.000 PHE 15 1.000 31.211 22.721 52.245 -99.200 -91.000 HIS 22 0.900 19.024 32.916 51.084 -99.200 -91.000 TRP 25 1.040 28.441 38.290 48.180 -99.200 -91.000 TRP6 25 1.020 29.995 39.812 47.239 -99.200 -91.000 PHE 27 1.000 34.490 31.108 46.536 -99.200 -91.000 TYR 31 0.840 38.580 31.044 33.157 -99.200 -91.000 PHE 52 1.000 50.227 28.451 48.800 -99.200 -91.000 TYR 58 0.840 54.389 28.401 51.356 -99.200 -91.000 PHE 61 1.000 58.200 35.023 51.538 -99.200 -91.000 TYR 81 0.840 36.053 33.373 62.288 -99.200 -91.000 PHE 82 1.000 44.844 32.928 61.534 -99.200 -91.000 HIS 98 0.900 40.786 31.690 57.611 -99.200 -91.000 HIS 108 0.900 19.230 36.242 51.873 -99.200 -91.000 PHE 109 1.000 25.633 33.866 56.845 -99.200 -91.000 PHE 118 1.000 32.836 27.162 62.919 -99.200 -91.000 TYR 133 0.840 31.862 25.466 67.350 -99.200 -91.000 TYR 137 0.840 29.023 23.610 63.399 -99.200 -91.000 HIS 145 0.900 47.661 25.649 53.122 -99.200 -91.000 PHE 146 1.000 41.611 25.822 47.939 -99.200 -91.000 HIS 151 0.900 38.555 46.310 52.330 -99.200 -91.000 HIS 155 0.900 45.277 48.431 56.768 -99.200 -91.000 TYR 157 0.840 44.332 42.221 57.925 -99.200 -91.000 PHE 165 1.000 52.064 36.128 62.801 -99.200 -91.000 HIS 169 0.900 50.326 39.540 51.952 -99.200 -91.000 PHE 188 1.000 51.599 33.390 48.538 -99.200 -91.000 PHE 198 1.000 52.091 29.221 42.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uchA1 ARG 5 HA -0.38 0.01 0.23 -0.75 4.34 3.45 1uchA1 ARG 5 HB2 -0.56 -0.02 0.04 -0.04 1.90 1.32 1uchA1 ARG 5 HB3 -1.52 -0.09 -0.02 -0.04 1.80 0.14 1uchA1 ARG 5 HG2 -1.00 0.02 -0.03 -0.04 1.67 0.62 1uchA1 ARG 5 HG3 -0.54 0.02 0.04 -0.04 1.67 1.15 1uchA1 ARG 5 HD2 -0.57 -0.02 -0.03 -0.04 3.22 2.55 1uchA1 ARG 5 HD3 -1.94 -0.12 -0.07 -0.04 3.22 1.05 1uchA1 TRP 6 H -0.22 0.15 0.07 -0.55 7.97 7.43 1uchA1 TRP 6 HA -0.12 0.10 0.51 -0.75 4.62 4.36 1uchA1 TRP 6 HB2 -0.06 0.09 0.00 -0.04 3.23 3.22 1uchA1 TRP 6 HB3 -0.06 -0.15 0.16 -0.04 3.23 3.14 1uchA1 TRP 6 HD1 -0.03 -0.01 -0.16 -0.04 7.22 6.97 1uchA1 TRP 6 HE1 -0.02 -0.03 -0.10 -0.04 10.20 10.02 1uchA1 TRP 6 HE3 -0.03 -0.08 -0.02 -0.04 7.59 7.42 1uchA1 TRP 6 HZ2 -0.01 -0.02 -0.06 -0.04 7.44 7.32 1uchA1 TRP 6 HZ3 -0.05 0.04 -0.07 -0.04 7.13 7.01 1uchA1 TRP 6 HH2 -0.02 0.12 -0.16 -0.04 7.19 7.08 1uchA1 LEU 7 H 0.09 0.01 0.11 -0.55 8.37 8.03 1uchA1 LEU 7 HA -0.22 0.11 0.58 -0.75 4.35 4.07 1uchA1 LEU 7 HB2 -0.05 0.00 0.02 -0.04 1.64 1.57 1uchA1 LEU 7 HB3 -0.08 -0.21 -0.03 -0.04 1.64 1.29 1uchA1 LEU 7 HG -0.10 0.19 -0.05 -0.04 1.64 1.64 1uchA1 LEU 7 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 1uchA1 LEU 7 HD23 -0.28 -0.03 -0.12 -0.04 0.89 0.41 1uchA1 PRO 8 HA 0.03 0.09 0.53 -0.51 4.44 4.58 1uchA1 PRO 8 HB2 -0.00 -0.04 -0.04 -0.04 2.28 2.15 1uchA1 PRO 8 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 1uchA1 PRO 8 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.99 1uchA1 PRO 8 HG3 -0.04 0.12 0.07 -0.04 2.03 2.14 1uchA1 PRO 8 HD2 -0.09 0.00 0.19 -0.04 3.68 3.75 1uchA1 PRO 8 HD3 -0.14 0.27 0.28 -0.04 3.65 4.02 1uchA1 LEU 9 H 0.03 0.15 0.01 -0.55 8.37 8.02 1uchA1 LEU 9 HA 0.26 0.12 0.46 -0.75 4.35 4.44 1uchA1 LEU 9 HB2 -0.03 -0.01 0.19 -0.04 1.64 1.74 1uchA1 LEU 9 HB3 -0.09 0.00 0.03 -0.04 1.64 1.54 1uchA1 LEU 9 HG 0.04 -0.00 0.31 -0.04 1.64 1.95 1uchA1 LEU 9 HD13 -0.02 0.03 0.07 -0.04 0.93 0.97 1uchA1 LEU 9 HD23 0.14 0.02 -0.13 -0.04 0.89 0.88 1uchA1 GLU 10 H 0.15 0.61 -0.11 -0.55 8.60 8.70 1uchA1 GLU 10 HA -0.09 0.09 0.33 -0.75 4.29 3.87 1uchA1 GLU 10 HB2 -0.01 0.02 -0.14 -0.04 2.09 1.93 1uchA1 GLU 10 HB3 -0.03 0.10 -0.01 -0.04 1.99 2.01 1uchA1 GLU 10 HG2 0.01 -0.11 -0.52 -0.04 2.34 1.68 1uchA1 GLU 10 HG3 0.02 -0.01 -0.17 -0.04 2.34 2.14 1uchA1 ALA 11 H -0.05 0.19 -0.03 -0.55 8.40 7.96 1uchA1 ALA 11 HA 0.15 0.06 0.55 -0.75 4.34 4.35 1uchA1 ALA 11 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.34 1uchA1 ASN 12 H 0.02 0.27 -0.01 -0.55 8.53 8.26 1uchA1 ASN 12 HA 0.01 0.23 0.79 -0.75 4.76 5.03 1uchA1 ASN 12 HB2 0.01 0.07 -0.31 -0.04 2.88 2.61 1uchA1 ASN 12 HB3 0.00 0.01 0.09 -0.04 2.79 2.85 1uchA1 ASN 12 HD21 0.01 0.02 -0.02 -0.04 7.03 6.99 1uchA1 ASN 12 HD22 0.00 0.06 -0.07 -0.04 7.74 7.69 1uchA1 PRO 13 HA 0.07 0.03 0.25 -0.51 4.44 4.29 1uchA1 PRO 13 HB2 0.07 0.03 0.02 -0.04 2.28 2.37 1uchA1 PRO 13 HB3 0.13 0.31 -0.32 -0.04 2.02 2.10 1uchA1 PRO 13 HG2 0.03 -0.00 -0.01 -0.04 2.03 2.00 1uchA1 PRO 13 HG3 0.05 0.08 -0.39 -0.04 2.03 1.73 1uchA1 PRO 13 HD2 0.02 0.11 0.13 -0.04 3.68 3.90 1uchA1 PRO 13 HD3 0.00 0.26 -0.20 -0.04 3.65 3.67 1uchA1 GLU 14 H 0.04 0.10 -0.27 -0.55 8.60 7.93 1uchA1 GLU 14 HA 0.06 0.13 0.21 -0.75 4.29 3.95 1uchA1 GLU 14 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 1uchA1 GLU 14 HB3 0.03 -0.02 0.04 -0.04 1.99 2.01 1uchA1 GLU 14 HG2 0.03 0.01 -0.11 -0.04 2.34 2.23 1uchA1 GLU 14 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 1uchA1 VAL 15 H 0.02 0.10 -0.09 -0.55 8.24 7.72 1uchA1 VAL 15 HA 0.02 0.08 0.56 -0.75 4.13 4.04 1uchA1 VAL 15 HB -0.01 0.07 0.13 -0.04 2.12 2.27 1uchA1 VAL 15 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.84 1uchA1 VAL 15 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 1uchA1 THR 16 H -0.00 0.48 -0.12 -0.55 8.28 8.09 1uchA1 THR 16 HA 0.07 0.03 0.40 -0.75 4.39 4.13 1uchA1 THR 16 HB -0.08 0.08 0.06 -0.04 4.32 4.34 1uchA1 THR 16 HG23 -0.43 -0.01 -0.08 -0.04 1.22 0.65 1uchA1 ASN 17 H 0.12 0.63 -0.05 -0.55 8.53 8.68 1uchA1 ASN 17 HA 0.17 0.02 0.51 -0.75 4.76 4.71 1uchA1 ASN 17 HB2 0.10 0.07 0.20 -0.04 2.88 3.21 1uchA1 ASN 17 HB3 0.09 -0.00 0.10 -0.04 2.79 2.94 1uchA1 ASN 17 HD21 0.15 0.33 0.09 -0.04 7.03 7.56 1uchA1 ASN 17 HD22 0.10 -0.08 -0.05 -0.04 7.74 7.67 1uchA1 GLN 18 H 0.08 0.51 -0.14 -0.55 8.47 8.37 1uchA1 GLN 18 HA 0.06 0.03 0.48 -0.75 4.36 4.17 1uchA1 GLN 18 HB2 0.06 0.09 0.28 -0.04 2.15 2.53 1uchA1 GLN 18 HB3 0.06 -0.04 0.05 -0.04 2.02 2.05 1uchA1 GLN 18 HG2 0.04 0.10 0.08 -0.04 2.40 2.57 1uchA1 GLN 18 HG3 0.03 -0.05 0.04 -0.04 2.39 2.37 1uchA1 GLN 18 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 1uchA1 GLN 18 HE22 0.04 0.01 -0.06 -0.04 7.69 7.64 1uchA1 PHE 19 H 0.21 0.54 -0.11 -0.55 8.34 8.43 1uchA1 PHE 19 HA -0.01 0.02 0.47 -0.75 4.62 4.35 1uchA1 PHE 19 HB2 -0.02 0.04 0.12 -0.04 3.15 3.25 1uchA1 PHE 19 HB3 -0.01 0.09 0.15 -0.04 3.06 3.26 1uchA1 PHE 19 HD2 -0.03 -0.02 0.02 -0.04 7.28 7.21 1uchA1 PHE 19 HE2 -0.02 0.14 -0.19 -0.04 7.38 7.27 1uchA1 PHE 19 HZ -0.02 0.05 -0.35 -0.04 7.32 6.96 1uchA1 LEU 20 H 0.12 0.63 -0.05 -0.55 8.37 8.52 1uchA1 LEU 20 HA -0.12 -0.03 0.39 -0.75 4.35 3.83 1uchA1 LEU 20 HB2 0.08 0.17 0.20 -0.04 1.64 2.04 1uchA1 LEU 20 HB3 0.02 0.01 -0.05 -0.04 1.64 1.57 1uchA1 LEU 20 HG 0.21 0.15 -0.02 -0.04 1.64 1.95 1uchA1 LEU 20 HD13 0.13 -0.02 -0.10 -0.04 0.93 0.90 1uchA1 LEU 20 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 1uchA1 LYS 21 H 0.03 0.52 -0.18 -0.55 8.42 8.23 1uchA1 LYS 21 HA -0.05 0.20 0.55 -0.75 4.32 4.27 1uchA1 LYS 21 HB2 0.01 0.04 0.18 -0.04 1.87 2.05 1uchA1 LYS 21 HB3 0.02 0.21 0.24 -0.04 1.79 2.22 1uchA1 LYS 21 HG2 -0.03 -0.04 -0.12 -0.04 1.46 1.23 1uchA1 LYS 21 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.43 1uchA1 LYS 21 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1uchA1 LYS 21 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1uchA1 LYS 21 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1uchA1 LYS 21 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1uchA1 GLN 22 H 0.02 0.48 -0.08 -0.55 8.47 8.35 1uchA1 GLN 22 HA -0.01 -0.00 0.35 -0.75 4.36 3.95 1uchA1 GLN 22 HB2 0.06 -0.06 0.15 -0.04 2.15 2.26 1uchA1 GLN 22 HB3 0.14 0.08 0.29 -0.04 2.02 2.49 1uchA1 GLN 22 HG2 0.07 0.04 -0.01 -0.04 2.40 2.46 1uchA1 GLN 22 HG3 0.05 -0.06 0.12 -0.04 2.39 2.45 1uchA1 GLN 22 HE21 0.16 -0.18 0.29 -0.04 6.97 7.20 1uchA1 GLN 22 HE22 0.16 0.06 0.17 -0.04 7.69 8.03 1uchA1 LEU 23 H -0.14 0.45 -0.31 -0.55 8.37 7.83 1uchA1 LEU 23 HA -0.10 0.05 0.44 -0.75 4.35 3.99 1uchA1 LEU 23 HB2 -0.21 0.12 0.09 -0.04 1.64 1.60 1uchA1 LEU 23 HB3 -0.15 -0.21 0.12 -0.04 1.64 1.36 1uchA1 LEU 23 HG -0.88 0.25 -0.01 -0.04 1.64 0.96 1uchA1 LEU 23 HD13 -0.81 -0.03 -0.13 -0.04 0.93 -0.09 1uchA1 LEU 23 HD23 -0.31 -0.01 -0.05 -0.04 0.89 0.49 1uchA1 GLY 24 H -0.06 0.57 -0.35 -0.55 8.43 8.04 1uchA1 GLY 24 HA2 -0.07 0.07 0.26 -0.51 4.01 3.76 1uchA1 GLY 24 HA3 0.02 -0.08 0.64 -0.51 4.01 4.08 1uchA1 LEU 25 H -0.08 0.53 0.16 -0.55 8.37 8.43 1uchA1 LEU 25 HA -0.18 0.13 0.87 -0.75 4.35 4.41 1uchA1 LEU 25 HB2 -0.07 0.10 -0.02 -0.04 1.64 1.61 1uchA1 LEU 25 HB3 -0.08 0.11 -0.18 -0.04 1.64 1.44 1uchA1 LEU 25 HG -0.12 -0.02 -0.10 -0.04 1.64 1.36 1uchA1 LEU 25 HD13 -0.61 -0.00 -0.16 -0.04 0.93 0.11 1uchA1 LEU 25 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.66 1uchA1 HIS 26 H -0.14 0.64 0.33 -0.55 8.41 8.70 1uchA1 HIS 26 HA -0.08 0.09 0.59 -0.75 4.63 4.48 1uchA1 HIS 26 HB2 -0.11 -0.03 0.14 -0.04 3.26 3.23 1uchA1 HIS 26 HB3 -0.03 -0.00 0.02 -0.04 3.20 3.14 1uchA1 HIS 26 HD2 -0.09 0.00 0.01 -0.04 6.97 6.85 1uchA1 HIS 26 HE1 -0.30 -0.03 -0.05 -0.04 7.75 7.32 1uchA1 PRO 27 HA 0.04 0.23 0.22 -0.51 4.44 4.42 1uchA1 PRO 27 HB2 0.02 -0.01 0.20 -0.04 2.28 2.45 1uchA1 PRO 27 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1uchA1 PRO 27 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 1uchA1 PRO 27 HG3 0.03 0.02 0.10 -0.04 2.03 2.13 1uchA1 PRO 27 HD2 0.11 0.06 0.14 -0.04 3.68 3.95 1uchA1 PRO 27 HD3 0.02 0.16 0.25 -0.04 3.65 4.03 1uchA1 ASN 28 H 0.07 0.45 -0.11 -0.55 8.53 8.40 1uchA1 ASN 28 HA -0.11 0.08 0.66 -0.75 4.76 4.64 1uchA1 ASN 28 HB2 -0.25 0.05 0.05 -0.04 2.88 2.70 1uchA1 ASN 28 HB3 -0.04 -0.04 0.02 -0.04 2.79 2.68 1uchA1 ASN 28 HD21 0.24 -0.18 0.07 -0.04 7.03 7.12 1uchA1 ASN 28 HD22 0.12 0.11 -0.03 -0.04 7.74 7.90 1uchA1 TRP 29 H 0.14 0.20 -0.02 -0.55 7.97 7.74 1uchA1 TRP 29 HA -0.08 0.26 0.35 -0.75 4.62 4.40 1uchA1 TRP 29 HB2 -0.12 -0.05 -0.00 -0.04 3.23 3.01 1uchA1 TRP 29 HB3 -0.18 -0.04 -0.19 -0.04 3.23 2.78 1uchA1 TRP 29 HD1 -0.08 -0.11 -0.13 -0.04 7.22 6.86 1uchA1 TRP 29 HE1 -0.04 0.37 0.01 -0.04 10.20 10.50 1uchA1 TRP 29 HE3 -0.11 -0.00 -0.73 -0.04 7.59 6.71 1uchA1 TRP 29 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.35 1uchA1 TRP 29 HZ3 -0.05 0.06 -0.32 -0.04 7.13 6.78 1uchA1 TRP 29 HH2 -0.02 -0.08 -0.13 -0.04 7.19 6.92 1uchA1 GLN 30 H 0.05 0.89 0.08 -0.55 8.47 8.94 1uchA1 GLN 30 HA 0.05 0.06 0.61 -0.75 4.36 4.32 1uchA1 GLN 30 HB2 0.02 0.04 -0.05 -0.04 2.15 2.13 1uchA1 GLN 30 HB3 0.07 0.01 0.03 -0.04 2.02 2.08 1uchA1 GLN 30 HG2 0.01 -0.04 -0.76 -0.04 2.40 1.57 1uchA1 GLN 30 HG3 0.01 -0.02 -0.10 -0.04 2.39 2.24 1uchA1 GLN 30 HE21 0.06 -0.05 0.07 -0.04 6.97 7.01 1uchA1 GLN 30 HE22 0.06 0.55 0.15 -0.04 7.69 8.41 1uchA1 PHE 31 H 0.21 0.08 0.09 -0.55 8.34 8.17 1uchA1 PHE 31 HA 0.07 0.39 0.91 -0.75 4.62 5.23 1uchA1 PHE 31 HB2 0.04 -0.02 0.12 -0.04 3.15 3.24 1uchA1 PHE 31 HB3 0.04 -0.03 -0.09 -0.04 3.06 2.94 1uchA1 PHE 31 HD2 0.04 -0.00 -0.32 -0.04 7.28 6.96 1uchA1 PHE 31 HE2 0.00 0.01 -0.22 -0.04 7.38 7.13 1uchA1 PHE 31 HZ -0.03 0.04 -0.16 -0.04 7.32 7.12 1uchA1 VAL 32 H 0.18 0.55 0.42 -0.55 8.24 8.85 1uchA1 VAL 32 HA 0.10 0.08 0.80 -0.75 4.13 4.36 1uchA1 VAL 32 HB 0.07 0.04 0.16 -0.04 2.12 2.35 1uchA1 VAL 32 HG13 0.07 0.03 -0.12 -0.04 0.97 0.90 1uchA1 VAL 32 HG23 0.07 0.03 0.04 -0.04 0.95 1.05 1uchA1 ASP 33 H -0.03 0.10 0.15 -0.55 8.40 8.07 1uchA1 ASP 33 HA -0.11 0.11 0.74 -0.75 4.63 4.61 1uchA1 ASP 33 HB2 -0.69 -0.03 0.10 -0.04 2.71 2.04 1uchA1 ASP 33 HB3 -0.79 0.11 -0.10 -0.04 2.70 1.87 1uchA1 VAL 34 H -0.09 0.66 0.23 -0.55 8.24 8.49 1uchA1 VAL 34 HA -0.04 0.18 0.73 -0.75 4.13 4.24 1uchA1 VAL 34 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 1uchA1 VAL 34 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1uchA1 VAL 34 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.75 1uchA1 TYR 35 H 0.10 0.23 -0.02 -0.55 8.29 8.05 1uchA1 TYR 35 HA 0.03 0.13 0.62 -0.75 4.56 4.59 1uchA1 TYR 35 HB2 0.02 0.01 0.10 -0.04 3.06 3.16 1uchA1 TYR 35 HB3 0.02 -0.02 0.04 -0.04 2.98 2.98 1uchA1 TYR 35 HD2 0.03 0.05 0.02 -0.04 7.15 7.20 1uchA1 TYR 35 HE2 0.03 0.02 0.01 -0.04 6.85 6.87 1uchA1 GLY 36 H 0.10 0.23 -0.03 -0.55 8.43 8.18 1uchA1 GLY 36 HA2 0.05 0.19 0.23 -0.51 4.01 3.97 1uchA1 GLY 36 HA3 0.06 -0.02 0.42 -0.51 4.01 3.96 1uchA1 MET 37 H 0.02 0.18 0.11 -0.55 8.47 8.23 1uchA1 MET 37 HA 0.02 0.19 0.70 -0.75 4.52 4.67 1uchA1 MET 37 HB2 -0.01 0.01 -0.08 -0.04 2.15 2.03 1uchA1 MET 37 HB3 -0.01 0.03 0.05 -0.04 2.03 2.07 1uchA1 MET 37 HG2 -0.00 -0.03 0.03 -0.04 2.63 2.59 1uchA1 MET 37 HG3 -0.03 0.06 -0.04 -0.04 2.56 2.51 1uchA1 MET 37 HE3 -0.01 0.02 -0.17 -0.04 2.10 1.91 1uchA1 ASP 38 H 0.02 0.00 -0.03 -0.55 8.40 7.84 1uchA1 ASP 38 HA 0.01 0.18 0.56 -0.75 4.63 4.63 1uchA1 ASP 38 HB2 0.02 0.06 0.11 -0.04 2.71 2.87 1uchA1 ASP 38 HB3 0.03 -0.19 -0.02 -0.04 2.70 2.47 1uchA1 PRO 39 HA 0.02 0.09 0.35 -0.51 4.44 4.39 1uchA1 PRO 39 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 1uchA1 PRO 39 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 1uchA1 PRO 39 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 1uchA1 PRO 39 HG3 0.01 0.09 0.10 -0.04 2.03 2.18 1uchA1 PRO 39 HD2 0.01 0.07 0.25 -0.04 3.68 3.96 1uchA1 PRO 39 HD3 0.01 0.29 0.26 -0.04 3.65 4.16 1uchA1 GLU 40 H 0.02 0.08 -0.32 -0.55 8.60 7.82 1uchA1 GLU 40 HA 0.01 0.14 0.50 -0.75 4.29 4.19 1uchA1 GLU 40 HB2 0.01 -0.06 0.02 -0.04 2.09 2.02 1uchA1 GLU 40 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 1uchA1 GLU 40 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1uchA1 GLU 40 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 1uchA1 LEU 41 H 0.03 0.16 -0.26 -0.55 8.37 7.75 1uchA1 LEU 41 HA 0.06 0.19 0.64 -0.75 4.35 4.48 1uchA1 LEU 41 HB2 0.07 0.01 -0.02 -0.04 1.64 1.66 1uchA1 LEU 41 HB3 0.15 -0.12 0.03 -0.04 1.64 1.65 1uchA1 LEU 41 HG 0.04 -0.09 -0.16 -0.04 1.64 1.39 1uchA1 LEU 41 HD13 0.08 -0.00 -0.21 -0.04 0.93 0.76 1uchA1 LEU 41 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 1uchA1 LEU 42 H 0.04 0.57 -0.08 -0.55 8.37 8.35 1uchA1 LEU 42 HA 0.05 0.06 0.30 -0.75 4.35 4.00 1uchA1 LEU 42 HB2 0.03 0.03 -0.16 -0.04 1.64 1.50 1uchA1 LEU 42 HB3 0.02 0.01 -0.12 -0.04 1.64 1.51 1uchA1 LEU 42 HG 0.02 0.04 -0.07 -0.04 1.64 1.59 1uchA1 LEU 42 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.79 1uchA1 LEU 42 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1uchA1 SER 43 H 0.03 0.44 -0.23 -0.55 8.46 8.16 1uchA1 SER 43 HA 0.02 0.04 0.30 -0.75 4.49 4.10 1uchA1 SER 43 HB2 0.02 -0.03 0.08 -0.04 3.95 3.97 1uchA1 SER 43 HB3 0.02 -0.07 0.11 -0.04 3.93 3.94 1uchA1 MET 44 H 0.05 0.17 -0.77 -0.55 8.47 7.38 1uchA1 MET 44 HA 0.04 0.05 0.47 -0.75 4.52 4.32 1uchA1 MET 44 HB2 0.11 0.23 0.05 -0.04 2.15 2.49 1uchA1 MET 44 HB3 0.09 -0.06 0.02 -0.04 2.03 2.04 1uchA1 MET 44 HG2 0.02 -0.05 0.03 -0.04 2.63 2.59 1uchA1 MET 44 HG3 0.03 0.09 0.02 -0.04 2.56 2.66 1uchA1 MET 44 HE3 -0.06 -0.01 0.02 -0.04 2.10 2.01 1uchA1 VAL 45 H 0.06 0.46 -0.24 -0.55 8.24 7.96 1uchA1 VAL 45 HA 0.07 0.09 0.67 -0.75 4.13 4.20 1uchA1 VAL 45 HB 0.05 0.00 0.11 -0.04 2.12 2.24 1uchA1 VAL 45 HG13 0.06 0.03 -0.09 -0.04 0.97 0.93 1uchA1 VAL 45 HG23 0.06 0.01 0.09 -0.04 0.95 1.07 1uchA1 PRO 46 HA 0.01 -0.00 0.52 -0.51 4.44 4.46 1uchA1 PRO 46 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 1uchA1 PRO 46 HB3 -0.02 0.06 0.11 -0.04 2.02 2.14 1uchA1 PRO 46 HG2 0.03 -0.01 0.08 -0.04 2.03 2.09 1uchA1 PRO 46 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 1uchA1 PRO 46 HD2 0.05 -0.00 0.23 -0.04 3.68 3.92 1uchA1 PRO 46 HD3 0.06 0.30 0.35 -0.04 3.65 4.32 1uchA1 ARG 47 H -0.00 0.13 0.20 -0.55 8.46 8.23 1uchA1 ARG 47 HA 0.05 0.14 0.42 -0.75 4.34 4.19 1uchA1 ARG 47 HB2 0.01 -0.01 0.01 -0.04 1.90 1.87 1uchA1 ARG 47 HB3 0.03 -0.12 0.12 -0.04 1.80 1.80 1uchA1 ARG 47 HG2 0.03 0.22 -0.41 -0.04 1.67 1.48 1uchA1 ARG 47 HG3 0.02 0.01 -0.01 -0.04 1.67 1.64 1uchA1 ARG 47 HD2 0.02 -0.01 0.05 -0.04 3.22 3.24 1uchA1 ARG 47 HD3 0.04 -0.12 0.01 -0.04 3.22 3.11 1uchA1 PRO 48 HA 0.09 0.02 0.39 -0.51 4.44 4.43 1uchA1 PRO 48 HB2 0.40 0.04 0.01 -0.04 2.28 2.69 1uchA1 PRO 48 HB3 0.17 0.05 0.11 -0.04 2.02 2.31 1uchA1 PRO 48 HG2 0.07 0.04 0.10 -0.04 2.03 2.21 1uchA1 PRO 48 HG3 0.05 -0.01 0.09 -0.04 2.03 2.11 1uchA1 PRO 48 HD2 -0.17 0.08 0.34 -0.04 3.68 3.89 1uchA1 PRO 48 HD3 -0.06 0.14 0.28 -0.04 3.65 3.97 1uchA1 VAL 49 H 0.12 0.14 0.21 -0.55 8.24 8.16 1uchA1 VAL 49 HA 0.25 0.37 0.79 -0.75 4.13 4.79 1uchA1 VAL 49 HB 0.07 -0.17 0.14 -0.04 2.12 2.12 1uchA1 VAL 49 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.83 1uchA1 VAL 49 HG23 0.08 0.01 -0.05 -0.04 0.95 0.95 1uchA1 CYS 50 H -0.02 0.66 0.22 -0.55 8.50 8.81 1uchA1 CYS 50 HA -0.06 0.17 1.02 -0.75 4.58 4.96 1uchA1 CYS 50 HB2 -0.37 0.00 0.19 -0.04 2.97 2.76 1uchA1 CYS 50 HB3 -0.65 -0.02 -0.01 -0.04 2.97 2.26 1uchA1 ALA 51 H -0.04 0.18 0.13 -0.55 8.40 8.13 1uchA1 ALA 51 HA 0.02 0.31 0.65 -0.75 4.34 4.56 1uchA1 ALA 51 HB3 -0.01 0.04 -0.08 -0.04 1.41 1.31 1uchA1 VAL 52 H 0.07 0.60 0.30 -0.55 8.24 8.66 1uchA1 VAL 52 HA 0.13 0.26 1.04 -0.75 4.13 4.80 1uchA1 VAL 52 HB 0.04 -0.05 0.09 -0.04 2.12 2.16 1uchA1 VAL 52 HG13 0.05 0.01 -0.20 -0.04 0.97 0.78 1uchA1 VAL 52 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.80 1uchA1 LEU 53 H 0.19 0.56 0.24 -0.55 8.37 8.82 1uchA1 LEU 53 HA 0.13 0.36 1.11 -0.75 4.35 5.20 1uchA1 LEU 53 HB2 0.06 -0.06 0.10 -0.04 1.64 1.70 1uchA1 LEU 53 HB3 0.18 -0.02 -0.01 -0.04 1.64 1.75 1uchA1 LEU 53 HG -0.02 0.08 -0.05 -0.04 1.64 1.61 1uchA1 LEU 53 HD13 0.17 0.05 -0.21 -0.04 0.93 0.90 1uchA1 LEU 53 HD23 -0.45 -0.02 -0.20 -0.04 0.89 0.18 1uchA1 LEU 54 H 0.14 0.56 0.22 -0.55 8.37 8.74 1uchA1 LEU 54 HA 0.06 0.19 0.99 -0.75 4.35 4.83 1uchA1 LEU 54 HB2 -0.03 -0.01 -0.08 -0.04 1.64 1.48 1uchA1 LEU 54 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.60 1uchA1 LEU 54 HG 0.17 0.02 -0.38 -0.04 1.64 1.41 1uchA1 LEU 54 HD13 0.12 0.02 -0.15 -0.04 0.93 0.88 1uchA1 LEU 54 HD23 -0.38 -0.01 -0.10 -0.04 0.89 0.36 1uchA1 LEU 55 H -0.09 0.71 0.29 -0.55 8.37 8.73 1uchA1 LEU 55 HA -0.62 0.33 0.94 -0.75 4.35 4.25 1uchA1 LEU 55 HB2 -1.00 -0.07 -0.05 -0.04 1.64 0.48 1uchA1 LEU 55 HB3 -0.32 -0.00 0.18 -0.04 1.64 1.46 1uchA1 LEU 55 HG -0.43 0.09 -0.26 -0.04 1.64 1.00 1uchA1 LEU 55 HD13 -0.99 0.03 -0.30 -0.04 0.93 -0.36 1uchA1 LEU 55 HD23 -0.30 -0.00 -0.22 -0.04 0.89 0.33 1uchA1 PHE 56 H -0.60 0.63 0.34 -0.55 8.34 8.16 1uchA1 PHE 56 HA -0.63 0.41 0.87 -0.75 4.62 4.51 1uchA1 PHE 56 HB2 -0.71 0.05 0.04 -0.04 3.15 2.48 1uchA1 PHE 56 HB3 -0.18 -0.06 -0.29 -0.04 3.06 2.48 1uchA1 PHE 56 HD2 -0.20 0.11 -0.28 -0.04 7.28 6.87 1uchA1 PHE 56 HE2 -0.73 -0.05 -0.22 -0.04 7.38 6.34 1uchA1 PHE 56 HZ 0.15 -0.04 -0.18 -0.04 7.32 7.21 1uchA1 PRO 57 HA -0.27 0.30 0.88 -0.51 4.44 4.85 1uchA1 PRO 57 HB2 -0.07 -0.02 -0.07 -0.04 2.28 2.08 1uchA1 PRO 57 HB3 -0.15 0.01 -0.03 -0.04 2.02 1.81 1uchA1 PRO 57 HG2 -0.11 -0.04 0.04 -0.04 2.03 1.88 1uchA1 PRO 57 HG3 -0.24 -0.03 0.03 -0.04 2.03 1.75 1uchA1 PRO 57 HD2 -0.47 0.07 0.14 -0.04 3.68 3.37 1uchA1 PRO 57 HD3 -0.96 0.32 0.10 -0.04 3.65 3.07 1uchA1 ILE 58 H -0.18 1.03 0.28 -0.55 8.25 8.84 1uchA1 ILE 58 HA -0.07 0.04 0.79 -0.75 4.18 4.19 1uchA1 ILE 58 HB -0.06 0.03 0.22 -0.04 1.89 2.04 1uchA1 ILE 58 HG12 -0.30 -0.05 -0.07 -0.04 1.49 1.03 1uchA1 ILE 58 HG13 -0.33 0.12 -0.06 -0.04 1.21 0.89 1uchA1 ILE 58 HG23 0.19 -0.02 -0.08 -0.04 0.93 0.97 1uchA1 ILE 58 HD13 -0.28 -0.01 -0.10 -0.04 0.88 0.45 1uchA1 THR 59 H 0.27 0.21 0.10 -0.55 8.28 8.30 1uchA1 THR 59 HA 0.08 0.27 0.88 -0.75 4.39 4.87 1uchA1 THR 59 HB 0.10 -0.08 0.14 -0.04 4.32 4.43 1uchA1 THR 59 HG23 0.08 0.06 -0.12 -0.04 1.22 1.20 1uchA1 GLU 60 H 0.07 0.22 0.14 -0.55 8.60 8.48 1uchA1 GLU 60 HA 0.06 0.12 0.44 -0.75 4.29 4.15 1uchA1 GLU 60 HB2 0.05 -0.05 0.17 -0.04 2.09 2.22 1uchA1 GLU 60 HB3 0.04 0.06 0.01 -0.04 1.99 2.06 1uchA1 GLU 60 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 1uchA1 GLU 60 HG3 0.04 0.00 0.09 -0.04 2.34 2.43 1uchA1 LYS 61 H 0.08 0.08 -0.12 -0.55 8.42 7.91 1uchA1 LYS 61 HA 0.05 0.08 0.35 -0.75 4.32 4.05 1uchA1 LYS 61 HB2 0.07 -0.06 0.13 -0.04 1.87 1.98 1uchA1 LYS 61 HB3 0.11 0.01 0.05 -0.04 1.79 1.92 1uchA1 LYS 61 HG2 0.05 0.22 0.04 -0.04 1.46 1.74 1uchA1 LYS 61 HG3 0.05 -0.05 0.10 -0.04 1.46 1.51 1uchA1 LYS 61 HD2 0.05 -0.10 0.06 -0.04 1.69 1.66 1uchA1 LYS 61 HD3 0.06 0.00 0.12 -0.04 1.68 1.82 1uchA1 LYS 61 HE2 0.03 0.24 0.11 -0.04 2.99 3.32 1uchA1 LYS 61 HE3 0.03 -0.06 0.06 -0.04 2.99 2.98 1uchA1 TYR 62 H 0.23 -0.03 -0.24 -0.55 8.29 7.70 1uchA1 TYR 62 HA 0.06 0.10 0.46 -0.75 4.56 4.42 1uchA1 TYR 62 HB2 0.16 0.08 0.18 -0.04 3.06 3.44 1uchA1 TYR 62 HB3 0.13 0.05 0.27 -0.04 2.98 3.38 1uchA1 TYR 62 HD2 0.05 0.02 -0.02 -0.04 7.15 7.16 1uchA1 TYR 62 HE2 0.06 0.01 -0.09 -0.04 6.85 6.78 1uchA1 GLU 63 H 0.11 0.61 -0.16 -0.55 8.60 8.61 1uchA1 GLU 63 HA -0.18 -0.01 0.18 -0.75 4.29 3.51 1uchA1 GLU 63 HB2 0.05 0.08 0.17 -0.04 2.09 2.34 1uchA1 GLU 63 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 1uchA1 GLU 63 HG2 0.21 0.08 -0.10 -0.04 2.34 2.49 1uchA1 GLU 63 HG3 0.08 -0.03 -0.10 -0.04 2.34 2.25 1uchA1 VAL 64 H -0.00 0.49 -0.12 -0.55 8.24 8.05 1uchA1 VAL 64 HA -0.04 0.04 0.56 -0.75 4.13 3.93 1uchA1 VAL 64 HB -0.02 -0.04 0.11 -0.04 2.12 2.13 1uchA1 VAL 64 HG13 0.01 0.07 0.03 -0.04 0.97 1.04 1uchA1 VAL 64 HG23 0.02 0.04 0.00 -0.04 0.95 0.97 1uchA1 PHE 65 H 0.04 0.45 -0.08 -0.55 8.34 8.19 1uchA1 PHE 65 HA -0.10 -0.01 0.28 -0.75 4.62 4.04 1uchA1 PHE 65 HB2 -0.12 0.03 0.14 -0.04 3.15 3.16 1uchA1 PHE 65 HB3 -0.25 0.17 0.20 -0.04 3.06 3.14 1uchA1 PHE 65 HD2 -0.18 0.02 -0.13 -0.04 7.28 6.95 1uchA1 PHE 65 HE2 -0.08 -0.00 -0.06 -0.04 7.38 7.20 1uchA1 PHE 65 HZ -0.05 0.01 -0.04 -0.04 7.32 7.20 1uchA1 ARG 66 H -0.21 0.59 -0.08 -0.55 8.46 8.21 1uchA1 ARG 66 HA -0.12 0.00 0.39 -0.75 4.34 3.86 1uchA1 ARG 66 HB2 -0.54 0.04 0.02 -0.04 1.90 1.37 1uchA1 ARG 66 HB3 -0.18 0.08 0.06 -0.04 1.80 1.72 1uchA1 ARG 66 HG2 -0.03 -0.02 -0.11 -0.04 1.67 1.47 1uchA1 ARG 66 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.63 1uchA1 ARG 66 HD2 0.15 -0.03 -0.13 -0.04 3.22 3.17 1uchA1 ARG 66 HD3 0.07 -0.02 -0.09 -0.04 3.22 3.13 1uchA1 THR 67 H -0.13 0.52 -0.18 -0.55 8.28 7.94 1uchA1 THR 67 HA -0.08 0.02 0.43 -0.75 4.39 4.00 1uchA1 THR 67 HB -0.08 0.06 0.16 -0.04 4.32 4.42 1uchA1 THR 67 HG23 -0.05 -0.02 0.02 -0.04 1.22 1.13 1uchA1 GLU 68 H -0.19 0.62 -0.02 -0.55 8.60 8.46 1uchA1 GLU 68 HA -0.13 -0.02 0.47 -0.75 4.29 3.86 1uchA1 GLU 68 HB2 -0.39 0.15 0.20 -0.04 2.09 2.01 1uchA1 GLU 68 HB3 -0.22 -0.06 0.05 -0.04 1.99 1.72 1uchA1 GLU 68 HG2 -0.10 -0.07 0.05 -0.04 2.34 2.18 1uchA1 GLU 68 HG3 -0.13 0.28 0.07 -0.04 2.34 2.52 1uchA1 GLU 69 H -0.46 0.73 -0.07 -0.55 8.60 8.25 1uchA1 GLU 69 HA -0.24 -0.03 0.35 -0.75 4.29 3.62 1uchA1 GLU 69 HB2 -0.63 -0.01 0.08 -0.04 2.09 1.49 1uchA1 GLU 69 HB3 -0.21 0.16 0.17 -0.04 1.99 2.08 1uchA1 GLU 69 HG2 0.02 -0.00 -0.22 -0.04 2.34 2.10 1uchA1 GLU 69 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 1uchA1 GLU 70 H -0.09 0.53 -0.18 -0.55 8.60 8.31 1uchA1 GLU 70 HA 0.16 0.02 0.43 -0.75 4.29 4.14 1uchA1 GLU 70 HB2 -0.04 0.08 0.14 -0.04 2.09 2.23 1uchA1 GLU 70 HB3 -0.03 0.08 0.18 -0.04 1.99 2.17 1uchA1 GLU 70 HG2 0.05 -0.03 -0.04 -0.04 2.34 2.27 1uchA1 GLU 70 HG3 -0.10 -0.02 0.06 -0.04 2.34 2.24 1uchA1 GLU 71 H -0.05 0.60 -0.05 -0.55 8.60 8.55 1uchA1 GLU 71 HA -0.00 -0.01 0.39 -0.75 4.29 3.91 1uchA1 GLU 71 HB2 -0.06 0.10 0.24 -0.04 2.09 2.33 1uchA1 GLU 71 HB3 -0.03 -0.07 0.08 -0.04 1.99 1.93 1uchA1 GLU 71 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.26 1uchA1 GLU 71 HG3 -0.04 0.30 0.13 -0.04 2.34 2.69 1uchA1 LYS 72 H -0.07 0.77 -0.02 -0.55 8.42 8.55 1uchA1 LYS 72 HA -0.04 -0.02 0.36 -0.75 4.32 3.87 1uchA1 LYS 72 HB2 -0.08 0.00 0.09 -0.04 1.87 1.84 1uchA1 LYS 72 HB3 -0.08 0.10 0.12 -0.04 1.79 1.88 1uchA1 LYS 72 HG2 -0.05 0.02 -0.10 -0.04 1.46 1.29 1uchA1 LYS 72 HG3 -0.05 -0.05 0.05 -0.04 1.46 1.38 1uchA1 LYS 72 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 1uchA1 LYS 72 HD3 -0.07 0.02 -0.03 -0.04 1.68 1.56 1uchA1 LYS 72 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1uchA1 LYS 72 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1uchA1 ILE 73 H -0.01 0.53 -0.18 -0.55 8.25 8.04 1uchA1 ILE 73 HA -0.08 0.09 0.43 -0.75 4.18 3.87 1uchA1 ILE 73 HB 0.05 0.11 0.12 -0.04 1.89 2.13 1uchA1 ILE 73 HG12 -0.13 0.00 -0.05 -0.04 1.49 1.28 1uchA1 ILE 73 HG13 -0.05 -0.00 0.01 -0.04 1.21 1.12 1uchA1 ILE 73 HG23 -0.48 -0.02 -0.21 -0.04 0.93 0.18 1uchA1 ILE 73 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1uchA1 LYS 74 H 0.03 0.53 -0.11 -0.55 8.42 8.31 1uchA1 LYS 74 HA -0.00 0.02 0.53 -0.75 4.32 4.11 1uchA1 LYS 74 HB2 0.03 0.09 0.19 -0.04 1.87 2.13 1uchA1 LYS 74 HB3 0.03 -0.07 0.08 -0.04 1.79 1.78 1uchA1 LYS 74 HG2 0.14 -0.07 0.03 -0.04 1.46 1.52 1uchA1 LYS 74 HG3 0.19 0.08 0.07 -0.04 1.46 1.76 1uchA1 LYS 74 HD2 0.07 -0.01 -0.23 -0.04 1.69 1.48 1uchA1 LYS 74 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.59 1uchA1 LYS 74 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1uchA1 LYS 74 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.97 1uchA1 SER 75 H -0.02 0.44 -0.18 -0.55 8.46 8.15 1uchA1 SER 75 HA -0.02 0.03 0.56 -0.75 4.49 4.30 1uchA1 SER 75 HB2 -0.02 -0.09 0.08 -0.04 3.95 3.87 1uchA1 SER 75 HB3 -0.03 0.12 0.18 -0.04 3.93 4.16 1uchA1 GLN 76 H -0.05 0.47 0.02 -0.55 8.47 8.37 1uchA1 GLN 76 HA -0.04 0.11 0.68 -0.75 4.36 4.36 1uchA1 GLN 76 HB2 -0.04 -0.10 0.09 -0.04 2.15 2.06 1uchA1 GLN 76 HB3 -0.04 0.05 0.14 -0.04 2.02 2.13 1uchA1 GLN 76 HG2 -0.06 0.04 -0.04 -0.04 2.40 2.31 1uchA1 GLN 76 HG3 -0.06 0.12 -0.10 -0.04 2.39 2.31 1uchA1 GLN 76 HE21 -0.03 -0.09 -0.00 -0.04 6.97 6.81 1uchA1 GLN 76 HE22 -0.05 0.07 -0.01 -0.04 7.69 7.66 1uchA1 GLY 77 H -0.08 0.42 -0.10 -0.55 8.43 8.13 1uchA1 GLY 77 HA2 -0.13 0.07 0.39 -0.51 4.01 3.83 1uchA1 GLY 77 HA3 -0.08 0.00 0.48 -0.51 4.01 3.90 1uchA1 GLN 78 H -0.15 0.30 0.21 -0.55 8.47 8.29 1uchA1 GLN 78 HA -0.11 0.08 0.39 -0.75 4.36 3.96 1uchA1 GLN 78 HB2 -0.15 -0.04 0.10 -0.04 2.15 2.02 1uchA1 GLN 78 HB3 -0.17 0.14 -0.08 -0.04 2.02 1.87 1uchA1 GLN 78 HG2 -0.37 -0.02 -0.14 -0.04 2.40 1.83 1uchA1 GLN 78 HG3 -0.21 -0.03 -0.43 -0.04 2.39 1.68 1uchA1 GLN 78 HE21 -0.24 0.46 0.09 -0.04 6.97 7.24 1uchA1 GLN 78 HE22 -0.72 -0.08 -0.09 -0.04 7.69 6.76 1uchA1 ASP 79 H -0.12 0.13 0.11 -0.55 8.40 7.97 1uchA1 ASP 79 HA -0.07 0.18 0.92 -0.75 4.63 4.91 1uchA1 ASP 79 HB2 -0.18 -0.02 0.14 -0.04 2.71 2.62 1uchA1 ASP 79 HB3 -0.08 -0.01 0.02 -0.04 2.70 2.59 1uchA1 VAL 80 H -0.03 0.27 0.06 -0.55 8.24 7.98 1uchA1 VAL 80 HA 0.23 0.10 0.43 -0.75 4.13 4.13 1uchA1 VAL 80 HB -0.05 0.00 0.12 -0.04 2.12 2.15 1uchA1 VAL 80 HG13 -0.19 0.04 -0.12 -0.04 0.97 0.65 1uchA1 VAL 80 HG23 0.00 0.01 -0.19 -0.04 0.95 0.72 1uchA1 THR 81 H 0.08 0.14 -0.07 -0.55 8.28 7.88 1uchA1 THR 81 HA -0.00 0.05 0.41 -0.75 4.39 4.10 1uchA1 THR 81 HB 0.09 0.10 0.07 -0.04 4.32 4.54 1uchA1 THR 81 HG23 -0.11 -0.04 -0.11 -0.04 1.22 0.93 1uchA1 SER 82 H -0.01 0.11 0.19 -0.55 8.46 8.20 1uchA1 SER 82 HA -0.03 0.21 0.59 -0.75 4.49 4.51 1uchA1 SER 82 HB2 -0.01 0.07 0.13 -0.04 3.95 4.10 1uchA1 SER 82 HB3 -0.01 0.00 0.16 -0.04 3.93 4.04 1uchA1 SER 83 H -0.02 -0.07 -0.33 -0.55 8.46 7.49 1uchA1 SER 83 HA 0.01 0.12 0.41 -0.75 4.49 4.26 1uchA1 SER 83 HB2 -0.03 -0.06 -0.12 -0.04 3.95 3.70 1uchA1 SER 83 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 1uchA1 VAL 84 H -0.11 0.27 -0.54 -0.55 8.24 7.31 1uchA1 VAL 84 HA -0.06 -0.02 0.36 -0.75 4.13 3.67 1uchA1 VAL 84 HB -0.23 0.18 -0.01 -0.04 2.12 2.03 1uchA1 VAL 84 HG13 -0.12 -0.02 -0.36 -0.04 0.97 0.42 1uchA1 VAL 84 HG23 -0.79 -0.06 -0.08 -0.04 0.95 -0.01 1uchA1 TYR 85 H 0.18 0.12 0.10 -0.55 8.29 8.13 1uchA1 TYR 85 HA 0.08 0.19 0.72 -0.75 4.56 4.80 1uchA1 TYR 85 HB2 0.05 0.11 -0.01 -0.04 3.06 3.17 1uchA1 TYR 85 HB3 0.11 -0.08 0.02 -0.04 2.98 2.98 1uchA1 TYR 85 HD2 0.11 -0.01 -0.27 -0.04 7.15 6.94 1uchA1 TYR 85 HE2 0.01 -0.02 -0.25 -0.04 6.85 6.55 1uchA1 PHE 86 H -0.03 0.32 0.07 -0.55 8.34 8.15 1uchA1 PHE 86 HA 0.27 0.12 0.82 -0.75 4.62 5.08 1uchA1 PHE 86 HB2 0.01 0.00 -0.23 -0.04 3.15 2.90 1uchA1 PHE 86 HB3 -0.00 0.03 -0.04 -0.04 3.06 3.00 1uchA1 PHE 86 HD2 -0.02 -0.01 -0.14 -0.04 7.28 7.07 1uchA1 PHE 86 HE2 0.04 -0.06 -0.44 -0.04 7.38 6.88 1uchA1 PHE 86 HZ 0.06 0.22 -0.28 -0.04 7.32 7.28 1uchA1 MET 87 H 0.03 0.22 0.03 -0.55 8.47 8.20 1uchA1 MET 87 HA -0.28 0.13 0.87 -0.75 4.52 4.49 1uchA1 MET 87 HB2 -0.01 0.05 -0.20 -0.04 2.15 1.95 1uchA1 MET 87 HB3 -0.28 -0.05 -0.06 -0.04 2.03 1.61 1uchA1 MET 87 HG2 -0.17 0.07 -0.44 -0.04 2.63 2.06 1uchA1 MET 87 HG3 -0.06 -0.02 -0.17 -0.04 2.56 2.26 1uchA1 MET 87 HE3 0.22 0.02 -0.19 -0.04 2.10 2.11 1uchA1 LYS 88 H -0.24 0.37 0.10 -0.55 8.42 8.09 1uchA1 LYS 88 HA -0.24 0.18 0.69 -0.75 4.32 4.20 1uchA1 LYS 88 HB2 -0.07 -0.03 -0.10 -0.04 1.87 1.63 1uchA1 LYS 88 HB3 -0.04 0.10 -0.07 -0.04 1.79 1.74 1uchA1 LYS 88 HG2 -0.09 -0.13 -0.21 -0.04 1.46 0.99 1uchA1 LYS 88 HG3 0.00 -0.09 -0.15 -0.04 1.46 1.18 1uchA1 LYS 88 HD2 0.08 0.11 -0.02 -0.04 1.69 1.82 1uchA1 LYS 88 HD3 0.18 0.02 -0.08 -0.04 1.68 1.76 1uchA1 LYS 88 HE2 0.03 -0.11 -0.07 -0.04 2.99 2.80 1uchA1 LYS 88 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1uchA1 GLN 89 H -0.02 0.72 0.17 -0.55 8.47 8.80 1uchA1 GLN 89 HA -0.09 0.09 0.80 -0.75 4.36 4.41 1uchA1 GLN 89 HB2 0.02 -0.07 -0.14 -0.04 2.15 1.92 1uchA1 GLN 89 HB3 0.03 0.10 -0.35 -0.04 2.02 1.76 1uchA1 GLN 89 HG2 -0.05 -0.01 -0.64 -0.04 2.40 1.66 1uchA1 GLN 89 HG3 -0.11 0.02 -0.22 -0.04 2.39 2.04 1uchA1 GLN 89 HE21 -0.01 0.04 -0.06 -0.04 6.97 6.91 1uchA1 GLN 89 HE22 -0.04 -0.02 -0.27 -0.04 7.69 7.32 1uchA1 THR 90 H -0.10 0.07 0.10 -0.55 8.28 7.80 1uchA1 THR 90 HA -0.03 0.27 0.93 -0.75 4.39 4.81 1uchA1 THR 90 HB -0.01 0.01 0.02 -0.04 4.32 4.30 1uchA1 THR 90 HG23 -0.01 0.01 -0.25 -0.04 1.22 0.93 1uchA1 ILE 91 H -0.15 0.06 0.09 -0.55 8.25 7.70 1uchA1 ILE 91 HA -0.06 0.23 0.83 -0.75 4.18 4.42 1uchA1 ILE 91 HB -0.32 -0.03 0.07 -0.04 1.89 1.58 1uchA1 ILE 91 HG12 0.02 0.11 -0.09 -0.04 1.49 1.49 1uchA1 ILE 91 HG13 -0.02 -0.08 -0.27 -0.04 1.21 0.80 1uchA1 ILE 91 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.80 1uchA1 ILE 91 HD13 0.21 0.03 -0.04 -0.04 0.88 1.04 1uchA1 SER 92 H -0.06 0.24 0.08 -0.55 8.46 8.17 1uchA1 SER 92 HA -0.06 0.08 0.13 -0.75 4.49 3.89 1uchA1 SER 92 HB2 -0.04 0.10 0.04 -0.04 3.95 4.02 1uchA1 SER 92 HB3 -0.05 0.05 0.06 -0.04 3.93 3.96 1uchA1 ASN 93 H -0.08 0.10 -0.10 -0.55 8.53 7.91 1uchA1 ASN 93 HA -0.03 0.13 0.32 -0.75 4.76 4.42 1uchA1 ASN 93 HB2 0.08 0.01 -0.06 -0.04 2.88 2.87 1uchA1 ASN 93 HB3 0.16 0.06 -0.11 -0.04 2.79 2.85 1uchA1 ASN 93 HD21 0.03 0.04 0.05 -0.04 7.03 7.11 1uchA1 ASN 93 HD22 0.07 0.01 0.03 -0.04 7.74 7.82 1uchA1 ALA 94 H -0.51 0.35 -0.66 -0.55 8.40 7.04 1uchA1 ALA 94 HA -1.16 0.10 0.62 -0.75 4.34 3.15 1uchA1 ALA 94 HB3 -1.50 0.05 0.05 -0.04 1.41 -0.03 1uchA1 CYS 95 H -0.17 0.57 -0.25 -0.55 8.50 8.11 1uchA1 CYS 95 HA -0.10 0.00 0.22 -0.75 4.58 3.95 1uchA1 CYS 95 HB2 -0.12 0.01 0.16 -0.04 2.97 2.98 1uchA1 CYS 95 HB3 0.10 0.08 0.19 -0.04 2.97 3.29 1uchA1 GLY 96 H -0.02 0.26 -0.29 -0.55 8.43 7.83 1uchA1 GLY 96 HA2 -0.66 0.05 0.40 -0.51 4.01 3.29 1uchA1 GLY 96 HA3 -0.23 0.18 0.21 -0.51 4.01 3.66 1uchA1 THR 97 H -0.02 0.18 -0.11 -0.55 8.28 7.78 1uchA1 THR 97 HA 0.11 0.02 0.41 -0.75 4.39 4.17 1uchA1 THR 97 HB 0.13 0.15 0.15 -0.04 4.32 4.70 1uchA1 THR 97 HG23 0.27 0.03 -0.13 -0.04 1.22 1.35 1uchA1 ILE 98 H -0.16 0.61 -0.18 -0.55 8.25 7.97 1uchA1 ILE 98 HA -0.19 0.03 0.31 -0.75 4.18 3.58 1uchA1 ILE 98 HB -0.10 0.04 0.03 -0.04 1.89 1.82 1uchA1 ILE 98 HG12 -0.20 0.03 -0.10 -0.04 1.49 1.18 1uchA1 ILE 98 HG13 -0.27 0.05 -0.06 -0.04 1.21 0.89 1uchA1 ILE 98 HG23 -0.17 -0.01 -0.19 -0.04 0.93 0.52 1uchA1 ILE 98 HD13 -0.21 -0.04 -0.22 -0.04 0.88 0.37 1uchA1 GLY 99 H -0.11 0.57 -0.26 -0.55 8.43 8.08 1uchA1 GLY 99 HA2 0.15 -0.00 0.27 -0.51 4.01 3.92 1uchA1 GLY 99 HA3 -0.09 0.06 0.20 -0.51 4.01 3.67 1uchA1 LEU 100 H -0.12 0.50 -0.25 -0.55 8.37 7.95 1uchA1 LEU 100 HA 0.04 -0.02 0.28 -0.75 4.35 3.90 1uchA1 LEU 100 HB2 -0.08 0.06 0.08 -0.04 1.64 1.66 1uchA1 LEU 100 HB3 -0.01 0.13 0.13 -0.04 1.64 1.84 1uchA1 LEU 100 HG -0.01 -0.00 -0.11 -0.04 1.64 1.48 1uchA1 LEU 100 HD13 0.17 -0.02 -0.05 -0.04 0.93 0.99 1uchA1 LEU 100 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.94 1uchA1 ILE 101 H -0.08 0.61 -0.12 -0.55 8.25 8.11 1uchA1 ILE 101 HA -0.09 -0.04 0.26 -0.75 4.18 3.56 1uchA1 ILE 101 HB -0.19 0.11 0.12 -0.04 1.89 1.88 1uchA1 ILE 101 HG12 -0.21 -0.07 -0.03 -0.04 1.49 1.14 1uchA1 ILE 101 HG13 -0.13 0.17 0.03 -0.04 1.21 1.25 1uchA1 ILE 101 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.62 1uchA1 ILE 101 HD13 -0.37 -0.01 -0.11 -0.04 0.88 0.35 1uchA1 HIS 102 H -0.04 0.66 -0.18 -0.55 8.41 8.30 1uchA1 HIS 102 HA 0.11 0.04 0.29 -0.75 4.63 4.31 1uchA1 HIS 102 HB2 0.08 0.10 0.11 -0.04 3.26 3.51 1uchA1 HIS 102 HB3 0.13 -0.06 -0.09 -0.04 3.20 3.13 1uchA1 HIS 102 HD2 0.32 0.27 -0.00 -0.04 6.97 7.51 1uchA1 HIS 102 HE1 0.02 -0.01 -0.15 -0.04 7.75 7.57 1uchA1 ALA 103 H 0.12 0.57 -0.21 -0.55 8.40 8.33 1uchA1 ALA 103 HA 0.06 0.01 0.37 -0.75 4.34 4.03 1uchA1 ALA 103 HB3 0.11 -0.00 -0.01 -0.04 1.41 1.46 1uchA1 ILE 104 H 0.00 0.58 -0.17 -0.55 8.25 8.11 1uchA1 ILE 104 HA -0.10 0.05 0.29 -0.75 4.18 3.67 1uchA1 ILE 104 HB -0.02 0.04 0.03 -0.04 1.89 1.90 1uchA1 ILE 104 HG12 0.01 0.27 -0.04 -0.04 1.49 1.69 1uchA1 ILE 104 HG13 -0.01 -0.06 -0.12 -0.04 1.21 0.98 1uchA1 ILE 104 HG23 0.07 -0.02 -0.19 -0.04 0.93 0.75 1uchA1 ILE 104 HD13 -0.08 -0.02 -0.21 -0.04 0.88 0.53 1uchA1 ALA 105 H -0.09 0.82 0.06 -0.55 8.40 8.64 1uchA1 ALA 105 HA -0.15 -0.03 0.35 -0.75 4.34 3.76 1uchA1 ALA 105 HB3 -0.59 0.00 0.04 -0.04 1.41 0.82 1uchA1 ASN 106 H 0.01 0.47 -0.45 -0.55 8.53 8.02 1uchA1 ASN 106 HA 0.03 0.11 0.66 -0.75 4.76 4.81 1uchA1 ASN 106 HB2 0.06 0.23 0.08 -0.04 2.88 3.20 1uchA1 ASN 106 HB3 0.03 -0.09 0.11 -0.04 2.79 2.80 1uchA1 ASN 106 HD21 0.32 0.37 0.13 -0.04 7.03 7.82 1uchA1 ASN 106 HD22 0.20 0.51 0.16 -0.04 7.74 8.56 1uchA1 ASN 107 H -0.05 0.53 -0.51 -0.55 8.53 7.96 1uchA1 ASN 107 HA -0.08 0.07 0.66 -0.75 4.76 4.65 1uchA1 ASN 107 HB2 -0.25 0.17 0.05 -0.04 2.88 2.81 1uchA1 ASN 107 HB3 -0.38 -0.15 0.15 -0.04 2.79 2.37 1uchA1 ASN 107 HD21 -0.10 0.10 0.05 -0.04 7.03 7.04 1uchA1 ASN 107 HD22 -0.15 0.66 0.02 -0.04 7.74 8.24 1uchA1 LYS 108 H -0.00 0.30 -0.08 -0.55 8.42 8.09 1uchA1 LYS 108 HA 0.16 0.05 0.21 -0.75 4.32 3.98 1uchA1 LYS 108 HB2 0.03 0.25 0.20 -0.04 1.87 2.31 1uchA1 LYS 108 HB3 0.06 -0.05 0.12 -0.04 1.79 1.88 1uchA1 LYS 108 HG2 0.14 -0.03 -0.03 -0.04 1.46 1.50 1uchA1 LYS 108 HG3 0.24 -0.05 -0.00 -0.04 1.46 1.61 1uchA1 LYS 108 HD2 -0.11 -0.05 -0.05 -0.04 1.69 1.43 1uchA1 LYS 108 HD3 -0.06 0.03 0.00 -0.04 1.68 1.61 1uchA1 LYS 108 HE2 0.01 0.09 0.04 -0.04 2.99 3.09 1uchA1 LYS 108 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1uchA1 ASP 109 H 0.04 0.08 -0.29 -0.55 8.40 7.67 1uchA1 ASP 109 HA 0.10 0.14 0.34 -0.75 4.63 4.46 1uchA1 ASP 109 HB2 0.04 -0.01 -0.00 -0.04 2.71 2.70 1uchA1 ASP 109 HB3 0.05 0.00 0.11 -0.04 2.70 2.83 1uchA1 LYS 110 H -0.01 0.69 -0.25 -0.55 8.42 8.29 1uchA1 LYS 110 HA 0.16 0.10 0.86 -0.75 4.32 4.69 1uchA1 LYS 110 HB2 -0.31 0.11 -0.04 -0.04 1.87 1.59 1uchA1 LYS 110 HB3 0.35 -0.06 0.08 -0.04 1.79 2.11 1uchA1 LYS 110 HG2 0.08 -0.04 -0.04 -0.04 1.46 1.43 1uchA1 LYS 110 HG3 -0.06 -0.03 -0.01 -0.04 1.46 1.32 1uchA1 LYS 110 HD2 -0.44 0.04 0.04 -0.04 1.69 1.29 1uchA1 LYS 110 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1uchA1 LYS 110 HE2 -0.00 -0.04 0.06 -0.04 2.99 2.97 1uchA1 LYS 110 HE3 0.07 -0.05 0.02 -0.04 2.99 2.99 1uchA1 MET 111 H 0.01 0.37 -0.12 -0.55 8.47 8.19 1uchA1 MET 111 HA 0.10 0.09 0.71 -0.75 4.52 4.67 1uchA1 MET 111 HB2 -0.46 0.12 -0.03 -0.04 2.15 1.74 1uchA1 MET 111 HB3 -0.62 -0.09 -0.12 -0.04 2.03 1.15 1uchA1 MET 111 HG2 -0.19 0.19 -0.17 -0.04 2.63 2.43 1uchA1 MET 111 HG3 -0.20 -0.05 -0.15 -0.04 2.56 2.12 1uchA1 MET 111 HE3 -0.99 0.02 -0.20 -0.04 2.10 0.88 1uchA1 HIS 112 H 0.01 0.18 0.08 -0.55 8.41 8.13 1uchA1 HIS 112 HA 0.02 0.19 0.79 -0.75 4.63 4.88 1uchA1 HIS 112 HB2 -0.00 0.06 -0.07 -0.04 3.26 3.22 1uchA1 HIS 112 HB3 0.06 -0.07 0.19 -0.04 3.20 3.33 1uchA1 HIS 112 HD2 0.07 0.12 -0.06 -0.04 6.97 7.06 1uchA1 HIS 112 HE1 -0.57 -0.03 -0.03 -0.04 7.75 7.08 1uchA1 PHE 113 H 0.28 0.23 0.10 -0.55 8.34 8.40 1uchA1 PHE 113 HA 0.03 0.18 0.85 -0.75 4.62 4.92 1uchA1 PHE 113 HB2 0.08 -0.02 0.13 -0.04 3.15 3.31 1uchA1 PHE 113 HB3 0.03 0.10 0.13 -0.04 3.06 3.29 1uchA1 PHE 113 HD2 0.03 0.03 -0.03 -0.04 7.28 7.27 1uchA1 PHE 113 HE2 -0.01 0.07 -0.09 -0.04 7.38 7.31 1uchA1 PHE 113 HZ -0.03 0.01 -0.14 -0.04 7.32 7.12 1uchA1 GLU 114 H -0.05 0.78 0.42 -0.55 8.60 9.20 1uchA1 GLU 114 HA 0.14 0.06 0.73 -0.75 4.29 4.46 1uchA1 GLU 114 HB2 -0.05 -0.00 0.09 -0.04 2.09 2.09 1uchA1 GLU 114 HB3 -0.03 -0.12 0.01 -0.04 1.99 1.81 1uchA1 GLU 114 HG2 -0.49 -0.03 0.03 -0.04 2.34 1.81 1uchA1 GLU 114 HG3 -0.64 0.11 -0.04 -0.04 2.34 1.74 1uchA1 SER 115 H 0.08 0.12 0.12 -0.55 8.46 8.23 1uchA1 SER 115 HA 0.08 0.11 0.11 -0.75 4.49 4.04 1uchA1 SER 115 HB2 0.04 -0.03 0.09 -0.04 3.95 4.01 1uchA1 SER 115 HB3 0.05 0.04 0.05 -0.04 3.93 4.02 1uchA1 GLY 116 H 0.03 0.03 -0.13 -0.55 8.43 7.82 1uchA1 GLY 116 HA2 0.03 0.17 0.55 -0.51 4.01 4.25 1uchA1 GLY 116 HA3 0.02 -0.02 0.31 -0.51 4.01 3.81 1uchA1 SER 117 H 0.05 0.51 -0.51 -0.55 8.46 7.97 1uchA1 SER 117 HA 0.04 0.02 0.27 -0.75 4.49 4.06 1uchA1 SER 117 HB2 0.16 0.13 0.30 -0.04 3.95 4.50 1uchA1 SER 117 HB3 0.10 0.03 0.21 -0.04 3.93 4.23 1uchA1 THR 118 H 0.03 0.23 0.19 -0.55 8.28 8.19 1uchA1 THR 118 HA 0.12 0.09 0.52 -0.75 4.39 4.37 1uchA1 THR 118 HB 0.16 -0.07 -0.04 -0.04 4.32 4.33 1uchA1 THR 118 HG23 0.00 0.03 0.09 -0.04 1.22 1.31 1uchA1 LEU 119 H 0.04 0.46 0.08 -0.55 8.37 8.41 1uchA1 LEU 119 HA 0.02 0.07 0.50 -0.75 4.35 4.18 1uchA1 LEU 119 HB2 -0.06 0.02 0.08 -0.04 1.64 1.64 1uchA1 LEU 119 HB3 0.11 0.07 0.03 -0.04 1.64 1.81 1uchA1 LEU 119 HG 0.07 -0.01 -0.23 -0.04 1.64 1.44 1uchA1 LEU 119 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 1uchA1 LEU 119 HD23 -0.00 0.00 -0.12 -0.04 0.89 0.73 1uchA1 LYS 120 H -0.01 0.15 -0.30 -0.55 8.42 7.71 1uchA1 LYS 120 HA -0.67 0.03 0.27 -0.75 4.32 3.19 1uchA1 LYS 120 HB2 -0.49 -0.03 0.10 -0.04 1.87 1.40 1uchA1 LYS 120 HB3 -0.14 0.21 0.11 -0.04 1.79 1.93 1uchA1 LYS 120 HG2 -0.31 -0.04 -0.13 -0.04 1.46 0.94 1uchA1 LYS 120 HG3 -0.86 -0.02 0.02 -0.04 1.46 0.55 1uchA1 LYS 120 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1uchA1 LYS 120 HD3 -0.06 0.10 -0.02 -0.04 1.68 1.66 1uchA1 LYS 120 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.86 1uchA1 LYS 120 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1uchA1 LYS 121 H 0.00 0.45 -0.29 -0.55 8.42 8.02 1uchA1 LYS 121 HA -0.02 0.00 0.33 -0.75 4.32 3.88 1uchA1 LYS 121 HB2 0.07 0.09 0.06 -0.04 1.87 2.05 1uchA1 LYS 121 HB3 0.20 0.10 0.07 -0.04 1.79 2.11 1uchA1 LYS 121 HG2 0.13 -0.05 -0.10 -0.04 1.46 1.40 1uchA1 LYS 121 HG3 0.07 -0.02 0.02 -0.04 1.46 1.48 1uchA1 LYS 121 HD2 0.11 0.02 -0.03 -0.04 1.69 1.75 1uchA1 LYS 121 HD3 0.29 0.01 -0.07 -0.04 1.68 1.87 1uchA1 LYS 121 HE2 0.15 -0.02 -0.04 -0.04 2.99 3.04 1uchA1 LYS 121 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 1uchA1 PHE 122 H 0.07 0.51 -0.15 -0.55 8.34 8.22 1uchA1 PHE 122 HA -0.34 0.00 0.51 -0.75 4.62 4.04 1uchA1 PHE 122 HB2 -1.00 0.02 0.09 -0.04 3.15 2.23 1uchA1 PHE 122 HB3 -0.29 0.10 0.16 -0.04 3.06 2.98 1uchA1 PHE 122 HD2 -1.02 0.02 -0.17 -0.04 7.28 6.07 1uchA1 PHE 122 HE2 -0.27 -0.03 -0.18 -0.04 7.38 6.86 1uchA1 PHE 122 HZ -0.02 0.06 -0.01 -0.04 7.32 7.31 1uchA1 LEU 123 H -0.01 0.62 -0.17 -0.55 8.37 8.27 1uchA1 LEU 123 HA -0.07 0.03 0.32 -0.75 4.35 3.87 1uchA1 LEU 123 HB2 -0.18 0.12 0.10 -0.04 1.64 1.64 1uchA1 LEU 123 HB3 -0.13 -0.02 -0.03 -0.04 1.64 1.41 1uchA1 LEU 123 HG 0.01 0.15 -0.02 -0.04 1.64 1.74 1uchA1 LEU 123 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.65 1uchA1 LEU 123 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.54 1uchA1 GLU 124 H -0.11 0.52 -0.07 -0.55 8.60 8.39 1uchA1 GLU 124 HA -0.06 0.06 0.52 -0.75 4.29 4.06 1uchA1 GLU 124 HB2 -0.05 -0.05 0.07 -0.04 2.09 2.01 1uchA1 GLU 124 HB3 -0.08 -0.02 0.09 -0.04 1.99 1.93 1uchA1 GLU 124 HG2 -0.08 0.21 0.26 -0.04 2.34 2.70 1uchA1 GLU 124 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.31 1uchA1 GLU 125 H -0.07 0.55 -0.15 -0.55 8.60 8.38 1uchA1 GLU 125 HA -0.09 0.01 0.38 -0.75 4.29 3.83 1uchA1 GLU 125 HB2 0.02 0.12 0.13 -0.04 2.09 2.32 1uchA1 GLU 125 HB3 -0.22 -0.09 0.03 -0.04 1.99 1.66 1uchA1 GLU 125 HG2 0.03 0.26 0.11 -0.04 2.34 2.70 1uchA1 GLU 125 HG3 0.11 -0.08 -0.00 -0.04 2.34 2.33 1uchA1 SER 126 H -0.16 0.39 -0.43 -0.55 8.46 7.71 1uchA1 SER 126 HA -0.17 0.05 0.64 -0.75 4.49 4.25 1uchA1 SER 126 HB2 -0.11 -0.12 0.10 -0.04 3.95 3.78 1uchA1 SER 126 HB3 -0.44 -0.01 0.03 -0.04 3.93 3.46 1uchA1 VAL 127 H -0.04 0.32 -0.44 -0.55 8.24 7.53 1uchA1 VAL 127 HA 0.11 0.08 0.12 -0.75 4.13 3.69 1uchA1 VAL 127 HB -0.00 0.15 0.17 -0.04 2.12 2.39 1uchA1 VAL 127 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.80 1uchA1 VAL 127 HG23 0.04 -0.02 0.04 -0.04 0.95 0.97 1uchA1 SER 128 H -0.05 0.06 -0.25 -0.55 8.46 7.66 1uchA1 SER 128 HA -0.03 0.27 0.92 -0.75 4.49 4.89 1uchA1 SER 128 HB2 -0.05 -0.01 0.02 -0.04 3.95 3.87 1uchA1 SER 128 HB3 -0.03 -0.04 0.13 -0.04 3.93 3.94 1uchA1 MET 129 H -0.08 0.21 -0.24 -0.55 8.47 7.81 1uchA1 MET 129 HA -0.07 0.02 0.60 -0.75 4.52 4.32 1uchA1 MET 129 HB2 -0.09 0.15 -0.03 -0.04 2.15 2.13 1uchA1 MET 129 HB3 -0.07 -0.16 0.03 -0.04 2.03 1.79 1uchA1 MET 129 HG2 -0.13 -0.02 -0.00 -0.04 2.63 2.43 1uchA1 MET 129 HG3 -0.14 0.01 0.03 -0.04 2.56 2.42 1uchA1 MET 129 HE3 -0.66 0.01 -0.13 -0.04 2.10 1.28 1uchA1 SER 130 H -0.04 0.01 0.18 -0.55 8.46 8.07 1uchA1 SER 130 HA -0.03 0.29 0.61 -0.75 4.49 4.60 1uchA1 SER 130 HB2 0.00 0.08 0.11 -0.04 3.95 4.10 1uchA1 SER 130 HB3 -0.01 0.10 0.14 -0.04 3.93 4.11 1uchA1 PRO 131 HA -0.15 0.25 0.47 -0.51 4.44 4.50 1uchA1 PRO 131 HB2 0.06 -0.00 0.04 -0.04 2.28 2.34 1uchA1 PRO 131 HB3 -0.13 -0.01 -0.17 -0.04 2.02 1.66 1uchA1 PRO 131 HG2 0.24 0.08 0.05 -0.04 2.03 2.36 1uchA1 PRO 131 HG3 0.13 0.18 0.06 -0.04 2.03 2.36 1uchA1 PRO 131 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 1uchA1 PRO 131 HD3 0.00 0.25 0.27 -0.04 3.65 4.13 1uchA1 GLU 132 H -0.00 0.13 -0.24 -0.55 8.60 7.94 1uchA1 GLU 132 HA -0.02 0.09 0.40 -0.75 4.29 4.02 1uchA1 GLU 132 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 1uchA1 GLU 132 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 1uchA1 GLU 132 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 1uchA1 GLU 132 HG3 0.01 0.05 -0.02 -0.04 2.34 2.35 1uchA1 GLU 133 H -0.01 0.09 -0.12 -0.55 8.60 8.01 1uchA1 GLU 133 HA 0.02 0.04 0.44 -0.75 4.29 4.04 1uchA1 GLU 133 HB2 -0.03 -0.01 0.23 -0.04 2.09 2.24 1uchA1 GLU 133 HB3 -0.03 0.05 0.06 -0.04 1.99 2.03 1uchA1 GLU 133 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 1uchA1 GLU 133 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 1uchA1 ARG 134 H -0.02 0.66 -0.25 -0.55 8.46 8.29 1uchA1 ARG 134 HA 0.13 0.00 0.23 -0.75 4.34 3.95 1uchA1 ARG 134 HB2 -0.05 0.09 0.10 -0.04 1.90 2.00 1uchA1 ARG 134 HB3 0.13 -0.04 -0.01 -0.04 1.80 1.84 1uchA1 ARG 134 HG2 -0.05 -0.02 -0.04 -0.04 1.67 1.52 1uchA1 ARG 134 HG3 -0.09 -0.00 -0.24 -0.04 1.67 1.29 1uchA1 ARG 134 HD2 -0.31 0.08 -0.21 -0.04 3.22 2.73 1uchA1 ARG 134 HD3 -0.53 -0.11 -0.19 -0.04 3.22 2.35 1uchA1 ALA 135 H 0.02 0.33 -0.24 -0.55 8.40 7.97 1uchA1 ALA 135 HA 0.03 0.04 0.36 -0.75 4.34 4.02 1uchA1 ALA 135 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 1uchA1 ARG 136 H 0.07 0.41 -0.18 -0.55 8.46 8.21 1uchA1 ARG 136 HA 0.09 0.00 0.45 -0.75 4.34 4.13 1uchA1 ARG 136 HB2 0.06 0.09 0.16 -0.04 1.90 2.17 1uchA1 ARG 136 HB3 0.09 0.04 0.04 -0.04 1.80 1.93 1uchA1 ARG 136 HG2 0.07 -0.02 -0.00 -0.04 1.67 1.69 1uchA1 ARG 136 HG3 0.05 -0.02 0.02 -0.04 1.67 1.68 1uchA1 ARG 136 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1uchA1 ARG 136 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1uchA1 TYR 137 H 0.24 0.66 -0.05 -0.55 8.29 8.58 1uchA1 TYR 137 HA 0.12 -0.00 0.47 -0.75 4.56 4.39 1uchA1 TYR 137 HB2 0.00 -0.00 0.06 -0.04 3.06 3.07 1uchA1 TYR 137 HB3 0.06 0.10 0.14 -0.04 2.98 3.24 1uchA1 TYR 137 HD2 -0.26 -0.01 0.00 -0.04 7.15 6.84 1uchA1 TYR 137 HE2 -0.23 0.05 -0.02 -0.04 6.85 6.60 1uchA1 LEU 138 H 0.30 0.71 -0.07 -0.55 8.37 8.77 1uchA1 LEU 138 HA 0.09 -0.02 0.19 -0.75 4.35 3.86 1uchA1 LEU 138 HB2 0.08 0.02 0.08 -0.04 1.64 1.77 1uchA1 LEU 138 HB3 0.09 0.06 0.12 -0.04 1.64 1.87 1uchA1 LEU 138 HG 0.30 0.05 -0.27 -0.04 1.64 1.67 1uchA1 LEU 138 HD13 -0.24 -0.00 -0.01 -0.04 0.93 0.63 1uchA1 LEU 138 HD23 -0.11 -0.03 -0.09 -0.04 0.89 0.62 1uchA1 GLU 139 H 0.16 0.50 -0.17 -0.55 8.60 8.55 1uchA1 GLU 139 HA 0.29 -0.02 0.48 -0.75 4.29 4.28 1uchA1 GLU 139 HB2 0.13 0.15 0.14 -0.04 2.09 2.47 1uchA1 GLU 139 HB3 0.14 -0.08 0.03 -0.04 1.99 2.03 1uchA1 GLU 139 HG2 0.13 -0.12 0.02 -0.04 2.34 2.33 1uchA1 GLU 139 HG3 0.10 0.42 0.14 -0.04 2.34 2.96 1uchA1 ASN 140 H 0.18 0.50 -0.15 -0.55 8.53 8.51 1uchA1 ASN 140 HA 0.10 -0.01 0.42 -0.75 4.76 4.52 1uchA1 ASN 140 HB2 0.28 0.09 0.11 -0.04 2.88 3.31 1uchA1 ASN 140 HB3 0.16 -0.12 0.02 -0.04 2.79 2.81 1uchA1 ASN 140 HD21 0.12 -0.08 -0.06 -0.04 7.03 6.96 1uchA1 ASN 140 HD22 0.20 -0.05 -0.03 -0.04 7.74 7.81 1uchA1 TYR 141 H 0.19 0.54 -0.18 -0.55 8.29 8.29 1uchA1 TYR 141 HA 0.00 -0.07 0.36 -0.75 4.56 4.10 1uchA1 TYR 141 HB2 -0.37 0.04 -0.07 -0.04 3.06 2.62 1uchA1 TYR 141 HB3 -0.12 0.08 0.12 -0.04 2.98 3.01 1uchA1 TYR 141 HD2 -0.10 0.00 -0.05 -0.04 7.15 6.96 1uchA1 TYR 141 HE2 0.06 -0.00 -0.13 -0.04 6.85 6.73 1uchA1 ASP 142 H -0.15 0.20 0.29 -0.55 8.40 8.19 1uchA1 ASP 142 HA -0.11 0.13 -0.07 -0.75 4.63 3.84 1uchA1 ASP 142 HB2 -0.14 -0.06 0.03 -0.04 2.71 2.50 1uchA1 ASP 142 HB3 -0.10 -0.01 0.05 -0.04 2.70 2.59 1uchA1 ALA 143 H -0.52 0.01 -0.25 -0.55 8.40 7.08 1uchA1 ALA 143 HA -0.14 0.04 0.24 -0.75 4.34 3.72 1uchA1 ALA 143 HB3 -0.34 -0.01 0.04 -0.04 1.41 1.05 1uchA1 ILE 144 H 0.03 0.40 -0.31 -0.55 8.25 7.82 1uchA1 ILE 144 HA 0.06 0.04 0.71 -0.75 4.18 4.24 1uchA1 ILE 144 HB 0.07 0.14 0.14 -0.04 1.89 2.19 1uchA1 ILE 144 HG12 -0.01 -0.04 -0.13 -0.04 1.49 1.27 1uchA1 ILE 144 HG13 0.35 -0.04 -0.14 -0.04 1.21 1.34 1uchA1 ILE 144 HG23 0.07 -0.03 -0.07 -0.04 0.93 0.86 1uchA1 ILE 144 HD13 -0.52 -0.01 -0.05 -0.04 0.88 0.26 1uchA1 ARG 145 H 0.13 0.43 0.12 -0.55 8.46 8.59 1uchA1 ARG 145 HA -0.21 0.27 0.71 -0.75 4.34 4.35 1uchA1 ARG 145 HB2 -0.22 0.05 -0.01 -0.04 1.90 1.68 1uchA1 ARG 145 HB3 -0.09 0.02 -0.04 -0.04 1.80 1.65 1uchA1 ARG 145 HG2 -0.10 -0.12 -0.05 -0.04 1.67 1.36 1uchA1 ARG 145 HG3 -0.12 0.15 -0.31 -0.04 1.67 1.35 1uchA1 ARG 145 HD2 -0.16 -0.07 -0.02 -0.04 3.22 2.94 1uchA1 ARG 145 HD3 -0.26 -0.01 0.09 -0.04 3.22 3.00 1uchA1 VAL 146 H -0.32 0.61 0.01 -0.55 8.24 8.00 1uchA1 VAL 146 HA -0.30 0.12 0.57 -0.75 4.13 3.76 1uchA1 VAL 146 HB -0.40 -0.05 -0.01 -0.04 2.12 1.62 1uchA1 VAL 146 HG13 -1.32 0.00 -0.21 -0.04 0.97 -0.60 1uchA1 VAL 146 HG23 -0.24 0.03 -0.18 -0.04 0.95 0.52 1uchA1 ASP 167 HA -0.06 0.00 0.26 -0.75 4.63 4.07 1uchA1 ASP 167 HB2 -0.05 -0.00 0.08 -0.04 2.71 2.70 1uchA1 ASP 167 HB3 -0.07 -0.03 0.01 -0.04 2.70 2.57 1uchA1 LEU 168 H -0.11 0.11 0.12 -0.55 8.37 7.94 1uchA1 LEU 168 HA -0.28 0.19 0.72 -0.75 4.35 4.22 1uchA1 LEU 168 HB2 -0.14 -0.04 0.16 -0.04 1.64 1.58 1uchA1 LEU 168 HB3 -0.23 -0.02 -0.05 -0.04 1.64 1.30 1uchA1 LEU 168 HG -0.29 0.00 -0.12 -0.04 1.64 1.20 1uchA1 LEU 168 HD13 -0.19 0.00 -0.17 -0.04 0.93 0.53 1uchA1 LEU 168 HD23 -0.13 0.04 -0.00 -0.04 0.89 0.76 1uchA1 HIS 169 H -0.55 0.64 0.38 -0.55 8.41 8.34 1uchA1 HIS 169 HA -0.26 0.08 0.83 -0.75 4.63 4.52 1uchA1 HIS 169 HB2 -0.44 0.05 -0.27 -0.04 3.26 2.55 1uchA1 HIS 169 HB3 -1.19 -0.00 -0.07 -0.04 3.20 1.89 1uchA1 HIS 169 HD2 0.05 -0.03 -0.20 -0.04 6.97 6.74 1uchA1 HIS 169 HE1 0.01 -0.09 0.02 -0.04 7.75 7.65 1uchA1 PHE 170 H -0.44 0.10 0.11 -0.55 8.34 7.56 1uchA1 PHE 170 HA -0.22 0.44 1.14 -0.75 4.62 5.23 1uchA1 PHE 170 HB2 -0.23 -0.09 -0.20 -0.04 3.15 2.58 1uchA1 PHE 170 HB3 -0.14 0.05 -0.17 -0.04 3.06 2.76 1uchA1 PHE 170 HD2 -0.12 -0.00 -0.23 -0.04 7.28 6.89 1uchA1 PHE 170 HE2 -0.11 0.02 -0.14 -0.04 7.38 7.11 1uchA1 PHE 170 HZ -0.11 0.10 -0.32 -0.04 7.32 6.95 1uchA1 ILE 171 H 0.15 0.57 0.35 -0.55 8.25 8.77 1uchA1 ILE 171 HA 0.12 0.23 0.72 -0.75 4.18 4.49 1uchA1 ILE 171 HB 0.18 0.04 0.03 -0.04 1.89 2.10 1uchA1 ILE 171 HG12 0.18 0.04 0.00 -0.04 1.49 1.68 1uchA1 ILE 171 HG13 0.02 -0.07 -0.14 -0.04 1.21 0.99 1uchA1 ILE 171 HG23 0.44 -0.02 -0.17 -0.04 0.93 1.13 1uchA1 ILE 171 HD13 -0.26 -0.00 -0.13 -0.04 0.88 0.45 1uchA1 ALA 172 H 0.13 0.53 0.31 -0.55 8.40 8.82 1uchA1 ALA 172 HA 0.11 0.25 1.00 -0.75 4.34 4.94 1uchA1 ALA 172 HB3 0.13 0.01 0.06 -0.04 1.41 1.57 1uchA1 LEU 173 H 0.08 0.67 0.30 -0.55 8.37 8.87 1uchA1 LEU 173 HA 0.09 0.38 1.05 -0.75 4.35 5.12 1uchA1 LEU 173 HB2 0.03 -0.04 0.18 -0.04 1.64 1.77 1uchA1 LEU 173 HB3 0.03 -0.02 0.03 -0.04 1.64 1.63 1uchA1 LEU 173 HG -0.01 -0.05 -0.36 -0.04 1.64 1.18 1uchA1 LEU 173 HD13 -0.12 -0.00 -0.10 -0.04 0.93 0.67 1uchA1 LEU 173 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.80 1uchA1 VAL 174 H 0.14 0.57 0.28 -0.55 8.24 8.68 1uchA1 VAL 174 HA 0.08 0.17 0.79 -0.75 4.13 4.41 1uchA1 VAL 174 HB 0.06 0.12 0.04 -0.04 2.12 2.31 1uchA1 VAL 174 HG13 0.07 0.02 -0.20 -0.04 0.97 0.82 1uchA1 VAL 174 HG23 0.13 -0.00 -0.17 -0.04 0.95 0.88 1uchA1 HIS 175 H 0.14 0.30 0.11 -0.55 8.41 8.41 1uchA1 HIS 175 HA 0.10 0.28 0.82 -0.75 4.63 5.06 1uchA1 HIS 175 HB2 0.03 -0.04 -0.20 -0.04 3.26 3.01 1uchA1 HIS 175 HB3 0.02 0.06 0.06 -0.04 3.20 3.30 1uchA1 HIS 175 HD2 -0.00 0.11 -0.54 -0.04 6.97 6.48 1uchA1 HIS 175 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 1uchA1 VAL 176 H 0.13 0.73 0.21 -0.55 8.24 8.75 1uchA1 VAL 176 HA -0.22 0.16 0.75 -0.75 4.13 4.07 1uchA1 VAL 176 HB 0.08 -0.02 0.02 -0.04 2.12 2.15 1uchA1 VAL 176 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.73 1uchA1 VAL 176 HG23 0.01 0.04 -0.24 -0.04 0.95 0.72 1uchA1 ASP 177 H -0.18 0.20 0.07 -0.55 8.40 7.94 1uchA1 ASP 177 HA -0.02 0.04 0.40 -0.75 4.63 4.29 1uchA1 ASP 177 HB2 0.12 0.04 -0.21 -0.04 2.71 2.62 1uchA1 ASP 177 HB3 0.09 0.03 0.18 -0.04 2.70 2.96 1uchA1 GLY 178 H -0.11 0.03 -0.26 -0.55 8.43 7.54 1uchA1 GLY 178 HA2 0.17 0.09 0.35 -0.51 4.01 4.11 1uchA1 GLY 178 HA3 -0.17 0.05 0.12 -0.51 4.01 3.50 1uchA1 HIS 179 H 0.06 0.58 -0.24 -0.55 8.41 8.25 1uchA1 HIS 179 HA 0.01 0.17 1.04 -0.75 4.63 5.10 1uchA1 HIS 179 HB2 -0.16 0.01 0.03 -0.04 3.26 3.09 1uchA1 HIS 179 HB3 -0.31 -0.01 0.08 -0.04 3.20 2.92 1uchA1 HIS 179 HD2 -0.04 -0.12 -0.32 -0.04 6.97 6.45 1uchA1 HIS 179 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.70 1uchA1 LEU 180 H 0.01 0.76 0.11 -0.55 8.37 8.70 1uchA1 LEU 180 HA 0.10 0.23 0.80 -0.75 4.35 4.72 1uchA1 LEU 180 HB2 0.05 -0.05 -0.18 -0.04 1.64 1.42 1uchA1 LEU 180 HB3 0.06 0.01 -0.10 -0.04 1.64 1.56 1uchA1 LEU 180 HG 0.08 -0.01 -0.37 -0.04 1.64 1.30 1uchA1 LEU 180 HD13 0.06 0.01 -0.19 -0.04 0.93 0.77 1uchA1 LEU 180 HD23 0.00 -0.02 -0.28 -0.04 0.89 0.56 1uchA1 TYR 181 H 0.22 0.67 0.28 -0.55 8.29 8.91 1uchA1 TYR 181 HA 0.12 0.35 1.00 -0.75 4.56 5.27 1uchA1 TYR 181 HB2 0.06 -0.00 0.05 -0.04 3.06 3.12 1uchA1 TYR 181 HB3 0.04 0.02 -0.11 -0.04 2.98 2.90 1uchA1 TYR 181 HD2 0.02 0.02 -0.20 -0.04 7.15 6.95 1uchA1 TYR 181 HE2 0.02 0.17 0.01 -0.04 6.85 7.01 1uchA1 GLU 182 H 0.30 0.65 0.31 -0.55 8.60 9.31 1uchA1 GLU 182 HA 0.17 0.25 0.89 -0.75 4.29 4.85 1uchA1 GLU 182 HB2 0.35 0.01 0.08 -0.04 2.09 2.48 1uchA1 GLU 182 HB3 0.40 -0.01 0.22 -0.04 1.99 2.56 1uchA1 GLU 182 HG2 0.27 -0.06 -0.41 -0.04 2.34 2.10 1uchA1 GLU 182 HG3 0.22 0.01 -0.10 -0.04 2.34 2.43 1uchA1 LEU 183 H 0.11 0.85 0.20 -0.55 8.37 8.98 1uchA1 LEU 183 HA 0.08 0.12 0.91 -0.75 4.35 4.71 1uchA1 LEU 183 HB2 -0.20 -0.05 0.15 -0.04 1.64 1.50 1uchA1 LEU 183 HB3 -0.79 0.01 0.03 -0.04 1.64 0.85 1uchA1 LEU 183 HG 0.08 -0.00 -0.34 -0.04 1.64 1.34 1uchA1 LEU 183 HD13 0.05 0.02 -0.09 -0.04 0.93 0.88 1uchA1 LEU 183 HD23 0.06 0.02 -0.15 -0.04 0.89 0.77 1uchA1 ASP 184 H 0.31 0.35 0.00 -0.55 8.40 8.51 1uchA1 ASP 184 HA 0.30 0.17 0.82 -0.75 4.63 5.16 1uchA1 ASP 184 HB2 0.36 0.04 -0.11 -0.04 2.71 2.95 1uchA1 ASP 184 HB3 0.32 0.05 0.08 -0.04 2.70 3.11 1uchA1 GLY 185 H 0.29 0.20 0.05 -0.55 8.43 8.42 1uchA1 GLY 185 HA2 0.11 0.24 0.27 -0.51 4.01 4.12 1uchA1 GLY 185 HA3 0.08 0.03 0.25 -0.51 4.01 3.86 1uchA1 ARG 186 H 0.26 0.00 -0.42 -0.55 8.46 7.75 1uchA1 ARG 186 HA 0.06 0.12 0.67 -0.75 4.34 4.43 1uchA1 ARG 186 HB2 0.14 -0.03 -0.10 -0.04 1.90 1.87 1uchA1 ARG 186 HB3 0.04 0.02 -0.05 -0.04 1.80 1.76 1uchA1 ARG 186 HG2 -0.06 0.04 -0.03 -0.04 1.67 1.57 1uchA1 ARG 186 HG3 -0.04 -0.08 -0.05 -0.04 1.67 1.46 1uchA1 ARG 186 HD2 -0.79 -0.00 -0.06 -0.04 3.22 2.33 1uchA1 ARG 186 HD3 -0.41 0.01 -0.08 -0.04 3.22 2.70 1uchA1 LYS 187 H 0.24 0.46 -0.17 -0.55 8.42 8.40 1uchA1 LYS 187 HA -0.03 0.16 0.75 -0.75 4.32 4.46 1uchA1 LYS 187 HB2 0.12 0.15 0.14 -0.04 1.87 2.24 1uchA1 LYS 187 HB3 -0.10 0.02 0.12 -0.04 1.79 1.78 1uchA1 LYS 187 HG2 0.09 0.03 -0.10 -0.04 1.46 1.44 1uchA1 LYS 187 HG3 0.22 -0.14 -0.13 -0.04 1.46 1.36 1uchA1 LYS 187 HD2 0.23 -0.01 -0.03 -0.04 1.69 1.84 1uchA1 LYS 187 HD3 0.14 0.04 -0.04 -0.04 1.68 1.79 1uchA1 LYS 187 HE2 0.23 -0.01 -0.07 -0.04 2.99 3.10 1uchA1 LYS 187 HE3 0.43 -0.05 -0.09 -0.04 2.99 3.23 1uchA1 PRO 188 HA -0.08 0.10 0.51 -0.51 4.44 4.46 1uchA1 PRO 188 HB2 -0.59 0.03 -0.04 -0.04 2.28 1.63 1uchA1 PRO 188 HB3 -0.23 -0.01 0.08 -0.04 2.02 1.82 1uchA1 PRO 188 HG2 -1.80 0.05 0.04 -0.04 2.03 0.27 1uchA1 PRO 188 HG3 -0.40 0.01 0.05 -0.04 2.03 1.65 1uchA1 PRO 188 HD2 -0.40 0.08 0.20 -0.04 3.68 3.51 1uchA1 PRO 188 HD3 -0.22 0.16 0.10 -0.04 3.65 3.65 1uchA1 PHE 189 H -0.47 0.21 -0.37 -0.55 8.34 7.15 1uchA1 PHE 189 HA -0.53 0.09 0.50 -0.75 4.62 3.92 1uchA1 PHE 189 HB2 -0.18 0.12 0.04 -0.04 3.15 3.09 1uchA1 PHE 189 HB3 -0.11 0.04 -0.05 -0.04 3.06 2.90 1uchA1 PHE 189 HD2 -0.06 0.10 -0.25 -0.04 7.28 7.03 1uchA1 PHE 189 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 1uchA1 PHE 189 HZ -0.03 0.03 -0.00 -0.04 7.32 7.27 1uchA1 PRO 190 HA -0.18 0.16 0.69 -0.51 4.44 4.60 1uchA1 PRO 190 HB2 0.04 -0.02 -0.11 -0.04 2.28 2.15 1uchA1 PRO 190 HB3 0.00 0.02 -0.03 -0.04 2.02 1.97 1uchA1 PRO 190 HG2 -0.19 0.07 -0.07 -0.04 2.03 1.79 1uchA1 PRO 190 HG3 -0.36 0.02 -0.08 -0.04 2.03 1.57 1uchA1 PRO 190 HD2 -0.18 0.11 0.14 -0.04 3.68 3.71 1uchA1 PRO 190 HD3 -0.89 0.12 0.03 -0.04 3.65 2.87 1uchA1 ILE 191 H 0.13 0.57 0.28 -0.55 8.25 8.67 1uchA1 ILE 191 HA 0.02 0.18 0.84 -0.75 4.18 4.46 1uchA1 ILE 191 HB 0.10 -0.10 0.15 -0.04 1.89 2.00 1uchA1 ILE 191 HG12 0.17 0.03 -0.07 -0.04 1.49 1.58 1uchA1 ILE 191 HG13 0.19 -0.04 -0.04 -0.04 1.21 1.28 1uchA1 ILE 191 HG23 -0.31 0.01 -0.18 -0.04 0.93 0.42 1uchA1 ILE 191 HD13 0.26 0.05 -0.15 -0.04 0.88 1.00 1uchA1 ASN 192 H -0.12 0.20 0.02 -0.55 8.53 8.09 1uchA1 ASN 192 HA -0.42 0.16 0.73 -0.75 4.76 4.47 1uchA1 ASN 192 HB2 -0.12 0.21 0.12 -0.04 2.88 3.05 1uchA1 ASN 192 HB3 -0.17 -0.05 0.21 -0.04 2.79 2.74 1uchA1 ASN 192 HD21 -0.54 -0.08 0.01 -0.04 7.03 6.38 1uchA1 ASN 192 HD22 -0.18 0.64 0.18 -0.04 7.74 8.34 1uchA1 HIS 193 H -0.06 0.92 0.36 -0.55 8.41 9.08 1uchA1 HIS 193 HA 0.00 0.17 0.87 -0.75 4.63 4.91 1uchA1 HIS 193 HB2 -0.00 0.07 0.01 -0.04 3.26 3.30 1uchA1 HIS 193 HB3 0.02 -0.05 0.14 -0.04 3.20 3.28 1uchA1 HIS 193 HD2 0.07 -0.01 -0.10 -0.04 6.97 6.90 1uchA1 HIS 193 HE1 0.21 -0.00 -0.06 -0.04 7.75 7.85 1uchA1 GLY 194 H -0.05 0.05 -0.13 -0.55 8.43 7.76 1uchA1 GLY 194 HA2 0.06 0.02 0.25 -0.51 4.01 3.83 1uchA1 GLY 194 HA3 0.06 0.22 0.80 -0.51 4.01 4.57 1uchA1 GLU 195 H 0.07 0.09 0.19 -0.55 8.60 8.41 1uchA1 GLU 195 HA -0.10 0.35 0.82 -0.75 4.29 4.61 1uchA1 GLU 195 HB2 0.00 -0.05 0.15 -0.04 2.09 2.14 1uchA1 GLU 195 HB3 -0.06 0.04 0.16 -0.04 1.99 2.09 1uchA1 GLU 195 HG2 0.09 0.06 0.06 -0.04 2.34 2.50 1uchA1 GLU 195 HG3 0.08 -0.05 0.11 -0.04 2.34 2.44 1uchA1 THR 196 H -0.06 0.69 0.12 -0.55 8.28 8.48 1uchA1 THR 196 HA -0.04 0.05 0.17 -0.75 4.39 3.81 1uchA1 THR 196 HB 0.02 0.20 -0.18 -0.04 4.32 4.31 1uchA1 THR 196 HG23 0.15 -0.03 -0.63 -0.04 1.22 0.66 1uchA1 SER 197 H -0.18 0.19 0.04 -0.55 8.46 7.96 1uchA1 SER 197 HA -0.70 0.24 0.87 -0.75 4.49 4.15 1uchA1 SER 197 HB2 -0.15 0.02 0.09 -0.04 3.95 3.87 1uchA1 SER 197 HB3 -0.12 0.15 -0.22 -0.04 3.93 3.70 1uchA1 ASP 198 H -0.31 0.22 0.16 -0.55 8.40 7.92 1uchA1 ASP 198 HA -0.07 0.17 0.45 -0.75 4.63 4.42 1uchA1 ASP 198 HB2 -0.01 -0.05 0.17 -0.04 2.71 2.77 1uchA1 ASP 198 HB3 0.04 0.09 0.07 -0.04 2.70 2.86 1uchA1 GLU 199 H -0.09 0.01 -0.25 -0.55 8.60 7.73 1uchA1 GLU 199 HA -0.00 0.16 0.28 -0.75 4.29 3.98 1uchA1 GLU 199 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 1uchA1 GLU 199 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.91 1uchA1 GLU 199 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.25 1uchA1 GLU 199 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 1uchA1 THR 200 H -0.08 0.08 -0.25 -0.55 8.28 7.48 1uchA1 THR 200 HA -0.02 0.27 0.82 -0.75 4.39 4.71 1uchA1 THR 200 HB -0.02 -0.00 0.12 -0.04 4.32 4.38 1uchA1 THR 200 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.04 1uchA1 LEU 201 H -0.04 0.38 -0.23 -0.55 8.37 7.93 1uchA1 LEU 201 HA -0.01 -0.02 0.25 -0.75 4.35 3.82 1uchA1 LEU 201 HB2 -0.01 0.08 0.03 -0.04 1.64 1.71 1uchA1 LEU 201 HB3 0.02 0.17 0.06 -0.04 1.64 1.84 1uchA1 LEU 201 HG 0.03 -0.04 -0.45 -0.04 1.64 1.15 1uchA1 LEU 201 HD13 0.07 -0.03 -0.28 -0.04 0.93 0.66 1uchA1 LEU 201 HD23 0.05 0.05 -0.34 -0.04 0.89 0.61 1uchA1 LEU 202 H 0.02 0.19 -0.22 -0.55 8.37 7.80 1uchA1 LEU 202 HA 0.03 0.06 0.29 -0.75 4.35 3.97 1uchA1 LEU 202 HB2 0.04 0.04 0.07 -0.04 1.64 1.74 1uchA1 LEU 202 HB3 0.02 -0.00 0.07 -0.04 1.64 1.68 1uchA1 LEU 202 HG 0.02 -0.04 -0.19 -0.04 1.64 1.40 1uchA1 LEU 202 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1uchA1 LEU 202 HD23 0.04 0.04 -0.03 -0.04 0.89 0.90 1uchA1 GLU 203 H 0.00 0.15 -0.19 -0.55 8.60 8.02 1uchA1 GLU 203 HA 0.00 0.05 0.28 -0.75 4.29 3.87 1uchA1 GLU 203 HB2 -0.00 0.07 0.14 -0.04 2.09 2.25 1uchA1 GLU 203 HB3 -0.00 0.00 -0.07 -0.04 1.99 1.88 1uchA1 GLU 203 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1uchA1 GLU 203 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1uchA1 ASP 204 H -0.01 0.60 -0.03 -0.55 8.40 8.41 1uchA1 ASP 204 HA -0.01 0.03 0.50 -0.75 4.63 4.40 1uchA1 ASP 204 HB2 -0.00 0.01 0.03 -0.04 2.71 2.70 1uchA1 ASP 204 HB3 0.00 0.06 0.01 -0.04 2.70 2.73 1uchA1 ALA 205 H -0.00 0.69 -0.18 -0.55 8.40 8.37 1uchA1 ALA 205 HA -0.04 0.04 0.40 -0.75 4.34 3.98 1uchA1 ALA 205 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1uchA1 ILE 206 H -0.01 0.52 -0.13 -0.55 8.25 8.08 1uchA1 ILE 206 HA -0.03 0.00 0.54 -0.75 4.18 3.94 1uchA1 ILE 206 HB -0.00 0.12 0.18 -0.04 1.89 2.14 1uchA1 ILE 206 HG12 0.01 0.13 0.05 -0.04 1.49 1.64 1uchA1 ILE 206 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.16 1uchA1 ILE 206 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.83 1uchA1 ILE 206 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.74 1uchA1 GLU 207 H -0.02 0.54 -0.17 -0.55 8.60 8.40 1uchA1 GLU 207 HA -0.02 -0.02 0.37 -0.75 4.29 3.87 1uchA1 GLU 207 HB2 -0.01 0.23 0.18 -0.04 2.09 2.44 1uchA1 GLU 207 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.93 1uchA1 GLU 207 HG2 -0.01 0.23 0.08 -0.04 2.34 2.60 1uchA1 GLU 207 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 1uchA1 VAL 208 H -0.06 0.43 -0.19 -0.55 8.24 7.87 1uchA1 VAL 208 HA -0.03 0.02 0.48 -0.75 4.13 3.84 1uchA1 VAL 208 HB -0.18 0.16 0.11 -0.04 2.12 2.17 1uchA1 VAL 208 HG13 -0.32 -0.02 -0.12 -0.04 0.97 0.46 1uchA1 VAL 208 HG23 -0.25 0.04 0.03 -0.04 0.95 0.74 1uchA1 CYS 209 H -0.08 0.48 -0.20 -0.55 8.50 8.15 1uchA1 CYS 209 HA -0.19 -0.00 0.38 -0.75 4.58 4.02 1uchA1 CYS 209 HB2 -0.05 0.09 0.14 -0.04 2.97 3.12 1uchA1 CYS 209 HB3 -0.04 -0.06 -0.05 -0.04 2.97 2.78 1uchA1 LYS 210 H -0.04 0.74 -0.11 -0.55 8.42 8.45 1uchA1 LYS 210 HA -0.11 -0.01 0.46 -0.75 4.32 3.90 1uchA1 LYS 210 HB2 -0.04 0.17 0.16 -0.04 1.87 2.13 1uchA1 LYS 210 HB3 -0.05 -0.06 0.04 -0.04 1.79 1.68 1uchA1 LYS 210 HG2 -0.05 -0.07 0.01 -0.04 1.46 1.31 1uchA1 LYS 210 HG3 -0.04 0.10 -0.01 -0.04 1.46 1.48 1uchA1 LYS 210 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1uchA1 LYS 210 HD3 -0.02 -0.09 -0.06 -0.04 1.68 1.47 1uchA1 LYS 210 HE2 -0.01 -0.02 -0.15 -0.04 2.99 2.77 1uchA1 LYS 210 HE3 -0.02 0.05 -0.16 -0.04 2.99 2.82 1uchA1 LYS 211 H -0.01 0.48 -0.22 -0.55 8.42 8.12 1uchA1 LYS 211 HA -0.07 -0.01 0.42 -0.75 4.32 3.90 1uchA1 LYS 211 HB2 0.03 0.16 0.21 -0.04 1.87 2.24 1uchA1 LYS 211 HB3 -0.08 -0.03 -0.03 -0.04 1.79 1.61 1uchA1 LYS 211 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 1uchA1 LYS 211 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1uchA1 LYS 211 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 1uchA1 LYS 211 HD3 0.02 0.02 -0.11 -0.04 1.68 1.57 1uchA1 LYS 211 HE2 0.07 0.04 0.02 -0.04 2.99 3.08 1uchA1 LYS 211 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 1uchA1 PHE 212 H 0.28 0.50 -0.15 -0.55 8.34 8.42 1uchA1 PHE 212 HA -0.20 -0.01 0.42 -0.75 4.62 4.08 1uchA1 PHE 212 HB2 -0.15 0.24 0.17 -0.04 3.15 3.38 1uchA1 PHE 212 HB3 0.02 -0.04 -0.08 -0.04 3.06 2.92 1uchA1 PHE 212 HD2 -0.47 0.17 -0.01 -0.04 7.28 6.93 1uchA1 PHE 212 HE2 -0.38 -0.02 -0.10 -0.04 7.38 6.85 1uchA1 PHE 212 HZ 0.10 -0.03 -0.09 -0.04 7.32 7.26 1uchA1 MET 213 H -0.24 0.43 -0.23 -0.55 8.47 7.89 1uchA1 MET 213 HA -0.92 0.05 0.32 -0.75 4.52 3.22 1uchA1 MET 213 HB2 -0.28 0.06 0.17 -0.04 2.15 2.05 1uchA1 MET 213 HB3 -0.39 -0.00 -0.00 -0.04 2.03 1.60 1uchA1 MET 213 HG2 -1.71 -0.01 -0.04 -0.04 2.63 0.83 1uchA1 MET 213 HG3 -0.56 0.22 0.03 -0.04 2.56 2.20 1uchA1 MET 213 HE3 -0.09 0.02 -0.00 -0.04 2.10 1.98 1uchA1 GLU 214 H -0.16 0.73 -0.03 -0.55 8.60 8.59 1uchA1 GLU 214 HA -0.09 -0.03 0.29 -0.75 4.29 3.70 1uchA1 GLU 214 HB2 -0.10 0.15 0.19 -0.04 2.09 2.29 1uchA1 GLU 214 HB3 -0.08 -0.03 -0.03 -0.04 1.99 1.82 1uchA1 GLU 214 HG2 -0.05 -0.05 0.01 -0.04 2.34 2.22 1uchA1 GLU 214 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.24 1uchA1 ARG 215 H -0.16 0.46 -0.39 -0.55 8.46 7.81 1uchA1 ARG 215 HA -0.09 -0.03 0.38 -0.75 4.34 3.86 1uchA1 ARG 215 HB2 -0.24 0.23 0.06 -0.04 1.90 1.91 1uchA1 ARG 215 HB3 -0.17 -0.12 -0.00 -0.04 1.80 1.46 1uchA1 ARG 215 HG2 -0.26 -0.09 0.02 -0.04 1.67 1.31 1uchA1 ARG 215 HG3 -0.32 0.20 0.06 -0.04 1.67 1.57 1uchA1 ARG 215 HD2 -0.87 -0.00 -0.02 -0.04 3.22 2.29 1uchA1 ARG 215 HD3 -1.40 -0.08 -0.01 -0.04 3.22 1.68 1uchA1 ASP 216 H -0.06 0.55 -0.48 -0.55 8.40 7.86 1uchA1 ASP 216 HA 0.06 0.06 0.80 -0.75 4.63 4.79 1uchA1 ASP 216 HB2 0.18 0.06 -0.06 -0.04 2.71 2.85 1uchA1 ASP 216 HB3 0.29 0.02 0.24 -0.04 2.70 3.21 1uchA1 PRO 217 HA -0.03 0.18 -0.01 -0.51 4.44 4.07 1uchA1 PRO 217 HB2 0.00 -0.06 -0.02 -0.04 2.28 2.16 1uchA1 PRO 217 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 1uchA1 PRO 217 HG2 -0.01 -0.07 0.06 -0.04 2.03 1.97 1uchA1 PRO 217 HG3 -0.03 0.59 0.14 -0.04 2.03 2.70 1uchA1 PRO 217 HD2 0.02 -0.04 0.06 -0.04 3.68 3.68 1uchA1 PRO 217 HD3 0.00 0.27 -0.46 -0.04 3.65 3.42 1uchA1 ASP 218 H 0.04 0.05 -0.21 -0.55 8.40 7.73 1uchA1 ASP 218 HA 0.03 0.20 0.85 -0.75 4.63 4.96 1uchA1 ASP 218 HB2 0.04 -0.04 0.03 -0.04 2.71 2.71 1uchA1 ASP 218 HB3 0.04 -0.03 0.00 -0.04 2.70 2.67 1uchA1 GLU 219 H 0.12 0.44 -0.08 -0.55 8.60 8.53 1uchA1 GLU 219 HA 0.11 -0.03 0.62 -0.75 4.29 4.24 1uchA1 GLU 219 HB2 0.30 0.26 0.19 -0.04 2.09 2.80 1uchA1 GLU 219 HB3 0.49 -0.03 -0.08 -0.04 1.99 2.33 1uchA1 GLU 219 HG2 0.11 -0.06 0.00 -0.04 2.34 2.36 1uchA1 GLU 219 HG3 0.14 0.02 0.02 -0.04 2.34 2.48 1uchA1 LEU 220 H 0.09 0.09 0.22 -0.55 8.37 8.23 1uchA1 LEU 220 HA 0.14 0.20 0.49 -0.75 4.35 4.42 1uchA1 LEU 220 HB2 0.05 -0.03 0.17 -0.04 1.64 1.80 1uchA1 LEU 220 HB3 0.06 -0.01 0.03 -0.04 1.64 1.68 1uchA1 LEU 220 HG 0.04 -0.00 0.04 -0.04 1.64 1.68 1uchA1 LEU 220 HD13 0.04 -0.01 0.04 -0.04 0.93 0.97 1uchA1 LEU 220 HD23 0.06 0.03 -0.12 -0.04 0.89 0.82 1uchA1 ARG 221 H 0.06 0.03 -0.17 -0.55 8.46 7.83 1uchA1 ARG 221 HA -0.02 0.11 -0.02 -0.75 4.34 3.67 1uchA1 ARG 221 HB2 -0.17 -0.00 0.12 -0.04 1.90 1.81 1uchA1 ARG 221 HB3 -0.12 0.03 0.06 -0.04 1.80 1.72 1uchA1 ARG 221 HG2 -0.03 0.05 -0.02 -0.04 1.67 1.63 1uchA1 ARG 221 HG3 -0.00 -0.16 0.08 -0.04 1.67 1.55 1uchA1 ARG 221 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.18 1uchA1 ARG 221 HD3 -0.06 -0.00 0.02 -0.04 3.22 3.13 1uchA1 PHE 222 H 0.22 0.63 0.28 -0.55 8.34 8.92 1uchA1 PHE 222 HA 0.03 0.34 1.04 -0.75 4.62 5.27 1uchA1 PHE 222 HB2 0.02 0.03 0.09 -0.04 3.15 3.25 1uchA1 PHE 222 HB3 0.01 -0.05 -0.03 -0.04 3.06 2.95 1uchA1 PHE 222 HD2 0.04 0.01 -0.26 -0.04 7.28 7.04 1uchA1 PHE 222 HE2 0.08 -0.02 -0.13 -0.04 7.38 7.27 1uchA1 PHE 222 HZ 0.10 0.01 -0.10 -0.04 7.32 7.29 1uchA1 ASN 223 H -0.01 0.64 0.29 -0.55 8.53 8.90 1uchA1 ASN 223 HA 0.03 0.16 0.82 -0.75 4.76 5.01 1uchA1 ASN 223 HB2 -0.08 -0.11 0.10 -0.04 2.88 2.76 1uchA1 ASN 223 HB3 -0.03 0.03 0.07 -0.04 2.79 2.82 1uchA1 ASN 223 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1uchA1 ASN 223 HD22 -0.00 0.01 0.06 -0.04 7.74 7.77 1uchA1 ALA 224 H 0.01 0.25 0.19 -0.55 8.40 8.31 1uchA1 ALA 224 HA 0.05 0.31 1.22 -0.75 4.34 5.16 1uchA1 ALA 224 HB3 0.03 -0.00 0.03 -0.04 1.41 1.42 1uchA1 ILE 225 H 0.10 0.61 0.37 -0.55 8.25 8.78 1uchA1 ILE 225 HA 0.07 0.18 0.72 -0.75 4.18 4.39 1uchA1 ILE 225 HB 0.20 0.05 0.01 -0.04 1.89 2.11 1uchA1 ILE 225 HG12 0.07 0.05 0.07 -0.04 1.49 1.64 1uchA1 ILE 225 HG13 0.07 -0.05 -0.08 -0.04 1.21 1.11 1uchA1 ILE 225 HG23 0.01 -0.04 -0.25 -0.04 0.93 0.61 1uchA1 ILE 225 HD13 -0.43 -0.03 -0.14 -0.04 0.88 0.24 1uchA1 ALA 226 H 0.16 0.58 0.25 -0.55 8.40 8.84 1uchA1 ALA 226 HA 0.15 0.22 1.08 -0.75 4.34 5.03 1uchA1 ALA 226 HB3 0.08 0.01 0.05 -0.04 1.41 1.50 1uchA1 LEU 227 H 0.00 0.83 0.29 -0.55 8.37 8.95 1uchA1 LEU 227 HA -0.54 0.11 0.70 -0.75 4.35 3.87 1uchA1 LEU 227 HB2 -0.72 -0.01 -0.03 -0.04 1.64 0.84 1uchA1 LEU 227 HB3 -0.26 -0.14 0.15 -0.04 1.64 1.34 1uchA1 LEU 227 HG -0.18 0.02 -0.30 -0.04 1.64 1.13 1uchA1 LEU 227 HD13 -0.85 0.02 -0.37 -0.04 0.93 -0.31 1uchA1 LEU 227 HD23 -0.37 0.01 -0.22 -0.04 0.89 0.27 1uchA1 SER 228 H 0.03 0.72 0.15 -0.55 8.46 8.80 1uchA1 SER 228 HA 0.25 0.20 0.82 -0.75 4.49 5.01 1uchA1 SER 228 HB2 0.04 0.01 0.04 -0.04 3.95 4.00 1uchA1 SER 228 HB3 0.03 0.08 -0.12 -0.04 3.93 3.87 1uchA1 ALA 229 H -0.10 0.60 0.06 -0.55 8.40 8.42 1uchA1 ALA 229 HA -1.22 0.08 0.54 -0.75 4.34 2.98 1uchA1 ALA 229 HB3 -0.50 0.02 0.01 -0.04 1.41 0.90 1uchA1 ALA 230 H -0.48 0.80 0.05 -0.55 8.40 8.22 1uchA1 ALA 230 HA -0.14 0.13 0.26 -0.75 4.34 3.83 1uchA1 ALA 230 HB3 -0.07 0.02 -0.15 -0.04 1.41 1.16