============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 3 0.840 27.625 35.545 33.836 -99.200 -91.000 TRP 7 1.040 39.276 34.782 39.385 -99.200 -91.000 TRP6 7 1.020 38.433 35.615 41.447 -99.200 -91.000 TRP 18 1.040 48.972 38.627 36.387 -99.200 -91.000 TRP6 18 1.020 47.284 37.112 37.037 -99.200 -91.000 HIS 24 0.900 36.609 29.097 32.977 -99.200 -91.000 TRP 27 1.040 29.756 33.018 42.387 -99.200 -91.000 TRP6 27 1.020 31.328 34.684 42.883 -99.200 -91.000 TRP 29 1.040 38.882 29.646 35.643 -99.200 -91.000 TRP6 29 1.020 39.577 31.786 34.902 -99.200 -91.000 TRP 30 1.040 36.737 28.755 42.614 -99.200 -91.000 TRP6 30 1.020 36.162 30.826 43.560 -99.200 -91.000 HIS 47 0.900 62.542 47.090 49.908 -99.200 -91.000 TRP 48 1.040 58.203 46.905 47.614 -99.200 -91.000 TRP6 48 1.020 58.937 44.679 47.901 -99.200 -91.000 TYR 52 0.840 58.691 58.745 41.517 -99.200 -91.000 TYR 56 0.840 47.628 46.402 33.218 -99.200 -91.000 TRP 94 1.040 71.993 45.140 39.709 -99.200 -91.000 TRP6 94 1.020 71.930 45.921 37.496 -99.200 -91.000 HIS 104 0.900 62.457 31.329 45.074 -99.200 -91.000 PHE 110 1.000 56.042 35.026 49.490 -99.200 -91.000 TYR 111 0.840 55.975 38.259 57.428 -99.200 -91.000 HIS 117 0.900 40.358 39.179 53.884 -99.200 -91.000 PHE 131 1.000 54.210 47.201 54.680 -99.200 -91.000 TYR 132 0.840 45.846 45.436 55.509 -99.200 -91.000 TRP 136 1.040 56.970 37.125 64.379 -99.200 -91.000 TRP6 136 1.020 57.235 37.228 62.035 -99.200 -91.000 TYR 145 0.840 61.849 29.240 60.115 -99.200 -91.000 TRP 146 1.040 56.347 31.419 60.437 -99.200 -91.000 TRP6 146 1.020 58.280 32.663 59.956 -99.200 -91.000 TRP 152 1.040 40.638 33.157 59.391 -99.200 -91.000 TRP6 152 1.020 40.830 35.265 58.362 -99.200 -91.000 TYR 154 0.840 37.981 35.550 52.256 -99.200 -91.000 TRP 175 1.040 57.318 43.118 35.250 -99.200 -91.000 TRP6 175 1.020 58.314 44.732 36.686 -99.200 -91.000 PHE 183 1.000 40.869 32.573 43.846 -99.200 -91.000 TRP 193 1.040 36.255 35.803 45.968 -99.200 -91.000 TRP6 193 1.020 38.416 36.419 46.694 -99.200 -91.000 HIS 197 0.900 37.125 40.155 50.385 -99.200 -91.000 TYR 198 0.840 41.695 45.790 48.563 -99.200 -91.000 TRP 199 1.040 45.020 38.396 51.828 -99.200 -91.000 TRP6 199 1.020 43.367 38.270 50.132 -99.200 -91.000 TYR 204 0.840 61.900 35.980 59.202 -99.200 -91.000 PHE 214 1.000 48.466 40.241 47.826 -99.200 -91.000 TYR 220 0.840 29.664 38.745 37.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aolA1 GLN 9 HA -0.13 -0.09 0.20 -0.75 4.36 3.58 1aolA1 GLN 9 HB2 -0.06 -0.01 0.06 -0.04 2.15 2.09 1aolA1 GLN 9 HB3 -0.34 0.00 -0.11 -0.04 2.02 1.54 1aolA1 GLN 9 HG2 -0.10 -0.01 0.04 -0.04 2.40 2.29 1aolA1 GLN 9 HG3 -0.10 -0.01 0.01 -0.04 2.39 2.25 1aolA1 GLN 9 HE21 -0.34 -0.03 0.03 -0.04 6.97 6.58 1aolA1 GLN 9 HE22 -0.53 -0.02 -0.07 -0.04 7.69 7.04 1aolA1 VAL 10 H -0.19 0.06 0.06 -0.55 8.24 7.61 1aolA1 VAL 10 HA -0.13 0.13 0.39 -0.75 4.13 3.76 1aolA1 VAL 10 HB -0.17 -0.06 0.05 -0.04 2.12 1.90 1aolA1 VAL 10 HG13 -0.20 -0.00 -0.29 -0.04 0.97 0.44 1aolA1 VAL 10 HG23 -0.12 0.01 -0.14 -0.04 0.95 0.66 1aolA1 TYR 11 H -0.03 0.70 0.25 -0.55 8.29 8.66 1aolA1 TYR 11 HA -0.09 0.16 0.94 -0.75 4.56 4.82 1aolA1 TYR 11 HB2 -0.19 0.04 -0.00 -0.04 3.06 2.87 1aolA1 TYR 11 HB3 -0.05 0.01 -0.07 -0.04 2.98 2.83 1aolA1 TYR 11 HD2 -0.08 -0.02 -0.32 -0.04 7.15 6.69 1aolA1 TYR 11 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.69 1aolA1 ASN 12 H 0.06 0.74 0.19 -0.55 8.53 8.97 1aolA1 ASN 12 HA -0.11 0.09 0.68 -0.75 4.76 4.66 1aolA1 ASN 12 HB2 -0.05 0.01 0.03 -0.04 2.88 2.83 1aolA1 ASN 12 HB3 -0.02 -0.07 0.18 -0.04 2.79 2.83 1aolA1 ASN 12 HD21 -0.05 -0.00 -0.12 -0.04 7.03 6.82 1aolA1 ASN 12 HD22 -0.04 -0.01 -0.07 -0.04 7.74 7.58 1aolA1 ILE 13 H -0.12 0.72 0.24 -0.55 8.25 8.54 1aolA1 ILE 13 HA -0.12 0.15 0.87 -0.75 4.18 4.33 1aolA1 ILE 13 HB 0.06 0.02 0.21 -0.04 1.89 2.13 1aolA1 ILE 13 HG12 -0.11 0.10 0.10 -0.04 1.49 1.54 1aolA1 ILE 13 HG13 -0.06 -0.04 -0.03 -0.04 1.21 1.04 1aolA1 ILE 13 HG23 -0.29 -0.01 -0.11 -0.04 0.93 0.48 1aolA1 ILE 13 HD13 -0.36 -0.02 -0.10 -0.04 0.88 0.36 1aolA1 THR 14 H -0.12 0.75 0.33 -0.55 8.28 8.69 1aolA1 THR 14 HA 0.12 0.31 1.08 -0.75 4.39 5.14 1aolA1 THR 14 HB -0.03 -0.06 0.05 -0.04 4.32 4.24 1aolA1 THR 14 HG23 0.03 -0.01 -0.27 -0.04 1.22 0.93 1aolA1 TRP 15 H 0.29 0.64 0.31 -0.55 7.97 8.66 1aolA1 TRP 15 HA 0.06 0.21 0.99 -0.75 4.62 5.13 1aolA1 TRP 15 HB2 -0.02 -0.00 0.20 -0.04 3.23 3.36 1aolA1 TRP 15 HB3 0.12 -0.00 0.01 -0.04 3.23 3.32 1aolA1 TRP 15 HD1 -0.77 -0.03 -0.09 -0.04 7.22 6.29 1aolA1 TRP 15 HE1 -0.71 0.39 0.08 -0.04 10.20 9.91 1aolA1 TRP 15 HE3 0.08 0.16 -0.04 -0.04 7.59 7.75 1aolA1 TRP 15 HZ2 -1.15 0.03 -0.02 -0.04 7.44 6.27 1aolA1 TRP 15 HZ3 -0.12 -0.05 -0.26 -0.04 7.13 6.65 1aolA1 TRP 15 HH2 -1.19 -0.02 -0.07 -0.04 7.19 5.87 1aolA1 GLU 16 H 0.37 0.76 0.32 -0.55 8.60 9.51 1aolA1 GLU 16 HA 0.28 0.21 1.18 -0.75 4.29 5.20 1aolA1 GLU 16 HB2 0.22 -0.01 -0.02 -0.04 2.09 2.23 1aolA1 GLU 16 HB3 0.19 -0.00 -0.02 -0.04 1.99 2.12 1aolA1 GLU 16 HG2 0.12 -0.02 -0.18 -0.04 2.34 2.22 1aolA1 GLU 16 HG3 0.12 0.01 -0.30 -0.04 2.34 2.13 1aolA1 VAL 17 H 0.37 0.68 0.38 -0.55 8.24 9.11 1aolA1 VAL 17 HA 0.25 0.39 1.07 -0.75 4.13 5.09 1aolA1 VAL 17 HB 0.25 -0.11 0.09 -0.04 2.12 2.30 1aolA1 VAL 17 HG13 -0.03 0.03 -0.06 -0.04 0.97 0.87 1aolA1 VAL 17 HG23 0.07 -0.01 -0.17 -0.04 0.95 0.80 1aolA1 THR 18 H 0.24 0.55 0.31 -0.55 8.28 8.83 1aolA1 THR 18 HA 0.10 0.19 0.94 -0.75 4.39 4.88 1aolA1 THR 18 HB 0.17 -0.02 -0.42 -0.04 4.32 4.01 1aolA1 THR 18 HG23 0.20 0.01 -0.48 -0.04 1.22 0.91 1aolA1 ASN 19 H 0.05 0.40 0.18 -0.55 8.53 8.61 1aolA1 ASN 19 HA 0.04 0.25 0.91 -0.75 4.76 5.20 1aolA1 ASN 19 HB2 -0.02 0.13 0.24 -0.04 2.88 3.19 1aolA1 ASN 19 HB3 -0.06 0.08 0.14 -0.04 2.79 2.91 1aolA1 ASN 19 HD21 -0.01 -0.10 -0.06 -0.04 7.03 6.83 1aolA1 ASN 19 HD22 -0.04 0.35 -0.03 -0.04 7.74 7.98 1aolA1 GLY 20 H 0.04 0.33 0.19 -0.55 8.43 8.45 1aolA1 GLY 20 HA2 0.11 0.04 0.18 -0.51 4.01 3.83 1aolA1 GLY 20 HA3 0.06 0.01 0.33 -0.51 4.01 3.90 1aolA1 ASP 21 H 0.04 0.13 -0.32 -0.55 8.40 7.70 1aolA1 ASP 21 HA 0.01 0.18 0.73 -0.75 4.63 4.79 1aolA1 ASP 21 HB2 0.02 -0.04 -0.00 -0.04 2.71 2.65 1aolA1 ASP 21 HB3 0.02 -0.01 0.14 -0.04 2.70 2.81 1aolA1 ARG 22 H 0.10 0.35 -0.55 -0.55 8.46 7.81 1aolA1 ARG 22 HA 0.24 0.06 0.12 -0.75 4.34 4.00 1aolA1 ARG 22 HB2 0.07 0.18 -0.02 -0.04 1.90 2.09 1aolA1 ARG 22 HB3 0.17 -0.03 0.08 -0.04 1.80 1.99 1aolA1 ARG 22 HG2 -0.00 -0.01 -0.14 -0.04 1.67 1.48 1aolA1 ARG 22 HG3 -0.04 0.06 -0.44 -0.04 1.67 1.21 1aolA1 ARG 22 HD2 -0.01 -0.00 -0.09 -0.04 3.22 3.08 1aolA1 ARG 22 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 1aolA1 GLU 23 H 0.07 -0.00 -0.35 -0.55 8.60 7.77 1aolA1 GLU 23 HA 0.08 0.17 0.81 -0.75 4.29 4.60 1aolA1 GLU 23 HB2 0.03 -0.05 -0.01 -0.04 2.09 2.02 1aolA1 GLU 23 HB3 0.04 0.07 -0.02 -0.04 1.99 2.04 1aolA1 GLU 23 HG2 0.06 0.04 -0.12 -0.04 2.34 2.28 1aolA1 GLU 23 HG3 0.04 0.08 -0.23 -0.04 2.34 2.20 1aolA1 THR 24 H 0.10 0.14 0.08 -0.55 8.28 8.05 1aolA1 THR 24 HA 0.10 0.13 0.43 -0.75 4.39 4.31 1aolA1 THR 24 HB 0.19 -0.02 0.02 -0.04 4.32 4.48 1aolA1 THR 24 HG23 0.18 -0.03 -0.11 -0.04 1.22 1.22 1aolA1 VAL 25 H 0.03 0.66 0.52 -0.55 8.24 8.90 1aolA1 VAL 25 HA -0.53 -0.02 0.73 -0.75 4.13 3.55 1aolA1 VAL 25 HB -0.05 -0.02 0.01 -0.04 2.12 2.02 1aolA1 VAL 25 HG13 -0.11 -0.01 -0.36 -0.04 0.97 0.45 1aolA1 VAL 25 HG23 -0.17 0.02 -0.01 -0.04 0.95 0.75 1aolA1 TRP 26 H 0.17 0.38 0.36 -0.55 7.97 8.33 1aolA1 TRP 26 HA 0.08 0.13 0.68 -0.75 4.62 4.75 1aolA1 TRP 26 HB2 -0.11 0.04 -0.16 -0.04 3.23 2.96 1aolA1 TRP 26 HB3 -0.06 -0.05 -0.02 -0.04 3.23 3.05 1aolA1 TRP 26 HD1 -0.03 -0.00 0.06 -0.04 7.22 7.21 1aolA1 TRP 26 HE1 -0.00 0.05 -0.07 -0.04 10.20 10.14 1aolA1 TRP 26 HE3 0.02 -0.07 -0.39 -0.04 7.59 7.10 1aolA1 TRP 26 HZ2 -0.01 0.08 -0.07 -0.04 7.44 7.40 1aolA1 TRP 26 HZ3 -0.00 0.06 -0.17 -0.04 7.13 6.98 1aolA1 TRP 26 HH2 -0.04 0.12 -0.02 -0.04 7.19 7.21 1aolA1 ALA 27 H -0.78 0.36 0.24 -0.55 8.40 7.67 1aolA1 ALA 27 HA -0.06 0.34 0.89 -0.75 4.34 4.75 1aolA1 ALA 27 HB3 -0.02 -0.01 -0.12 -0.04 1.41 1.23 1aolA1 ILE 28 H -0.09 0.59 0.32 -0.55 8.25 8.51 1aolA1 ILE 28 HA -0.19 0.08 0.65 -0.75 4.18 3.96 1aolA1 ILE 28 HB -0.50 0.01 -0.06 -0.04 1.89 1.30 1aolA1 ILE 28 HG12 0.47 0.03 -0.12 -0.04 1.49 1.83 1aolA1 ILE 28 HG13 0.09 -0.01 0.14 -0.04 1.21 1.39 1aolA1 ILE 28 HG23 0.20 0.02 0.01 -0.04 0.93 1.12 1aolA1 ILE 28 HD13 0.23 -0.00 -0.01 -0.04 0.88 1.05 1aolA1 SER 29 H 0.07 0.17 0.16 -0.55 8.46 8.31 1aolA1 SER 29 HA 0.23 0.47 1.19 -0.75 4.49 5.63 1aolA1 SER 29 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.88 1aolA1 SER 29 HB3 -0.02 -0.00 -0.06 -0.04 3.93 3.81 1aolA1 GLY 30 H -0.16 0.66 0.35 -0.55 8.43 8.74 1aolA1 GLY 30 HA2 -0.32 0.04 0.57 -0.51 4.01 3.79 1aolA1 GLY 30 HA3 -0.89 0.05 0.27 -0.51 4.01 2.94 1aolA1 ASN 31 H -0.54 0.16 0.14 -0.55 8.53 7.73 1aolA1 ASN 31 HA -0.30 0.40 0.77 -0.75 4.76 4.88 1aolA1 ASN 31 HB2 -0.36 -0.01 0.20 -0.04 2.88 2.67 1aolA1 ASN 31 HB3 -0.26 0.00 0.01 -0.04 2.79 2.50 1aolA1 ASN 31 HD21 -0.14 0.00 -0.03 -0.04 7.03 6.83 1aolA1 ASN 31 HD22 -0.17 0.01 0.01 -0.04 7.74 7.55 1aolA1 HIS 32 H -0.22 0.64 0.47 -0.55 8.41 8.74 1aolA1 HIS 32 HA -0.20 0.13 0.67 -0.75 4.63 4.47 1aolA1 HIS 32 HB2 -0.29 -0.03 -0.06 -0.04 3.26 2.84 1aolA1 HIS 32 HB3 -0.17 0.07 0.02 -0.04 3.20 3.08 1aolA1 HIS 32 HD2 -0.22 -0.00 0.03 -0.04 6.97 6.74 1aolA1 HIS 32 HE1 -1.20 -0.04 -0.10 -0.04 7.75 6.37 1aolA1 PRO 33 HA 0.00 0.28 0.82 -0.51 4.44 5.03 1aolA1 PRO 33 HB2 0.02 0.01 -0.00 -0.04 2.28 2.26 1aolA1 PRO 33 HB3 0.01 0.14 0.09 -0.04 2.02 2.22 1aolA1 PRO 33 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 1aolA1 PRO 33 HG3 -0.04 0.05 -0.10 -0.04 2.03 1.90 1aolA1 PRO 33 HD2 0.04 0.10 0.17 -0.04 3.68 3.95 1aolA1 PRO 33 HD3 -0.05 0.09 0.11 -0.04 3.65 3.76 1aolA1 LEU 34 H -0.05 0.18 0.16 -0.55 8.37 8.11 1aolA1 LEU 34 HA -0.64 0.00 0.46 -0.75 4.35 3.41 1aolA1 LEU 34 HB2 -0.34 0.02 0.14 -0.04 1.64 1.42 1aolA1 LEU 34 HB3 -1.09 0.05 -0.11 -0.04 1.64 0.45 1aolA1 LEU 34 HG -1.20 -0.01 0.02 -0.04 1.64 0.41 1aolA1 LEU 34 HD13 -0.87 0.00 -0.02 -0.04 0.93 0.01 1aolA1 LEU 34 HD23 -1.85 -0.00 0.00 -0.04 0.89 -1.00 1aolA1 TRP 35 H -1.00 0.09 0.17 -0.55 7.97 6.69 1aolA1 TRP 35 HA -0.31 0.03 0.29 -0.75 4.62 3.88 1aolA1 TRP 35 HB2 0.09 0.13 0.06 -0.04 3.23 3.47 1aolA1 TRP 35 HB3 0.31 0.11 0.17 -0.04 3.23 3.77 1aolA1 TRP 35 HD1 0.00 0.05 -0.17 -0.04 7.22 7.07 1aolA1 TRP 35 HE1 -0.07 -0.02 -0.04 -0.04 10.20 10.03 1aolA1 TRP 35 HE3 0.21 0.08 0.05 -0.04 7.59 7.89 1aolA1 TRP 35 HZ2 -0.00 -0.01 0.03 -0.04 7.44 7.42 1aolA1 TRP 35 HZ3 0.46 -0.03 -0.00 -0.04 7.13 7.51 1aolA1 TRP 35 HH2 0.19 -0.11 -0.01 -0.04 7.19 7.23 1aolA1 THR 36 H -0.21 0.12 -0.20 -0.55 8.28 7.45 1aolA1 THR 36 HA 0.22 0.25 0.96 -0.75 4.39 5.08 1aolA1 THR 36 HB 0.10 -0.07 0.05 -0.04 4.32 4.37 1aolA1 THR 36 HG23 0.09 0.05 -0.25 -0.04 1.22 1.07 1aolA1 TRP 37 H -0.40 0.03 0.04 -0.55 7.97 7.10 1aolA1 TRP 37 HA -0.31 0.16 0.89 -0.75 4.62 4.60 1aolA1 TRP 37 HB2 -0.48 0.01 -0.07 -0.04 3.23 2.65 1aolA1 TRP 37 HB3 -0.35 -0.02 0.11 -0.04 3.23 2.93 1aolA1 TRP 37 HD1 -0.41 0.04 -0.02 -0.04 7.22 6.79 1aolA1 TRP 37 HE1 -0.12 -0.01 -0.07 -0.04 10.20 9.95 1aolA1 TRP 37 HE3 -0.07 -0.03 -0.08 -0.04 7.59 7.36 1aolA1 TRP 37 HZ2 0.09 -0.00 -0.12 -0.04 7.44 7.37 1aolA1 TRP 37 HZ3 0.09 0.13 -0.15 -0.04 7.13 7.15 1aolA1 TRP 37 HH2 0.11 -0.03 -0.47 -0.04 7.19 6.75 1aolA1 TRP 38 H -0.09 0.18 -0.06 -0.55 7.97 7.46 1aolA1 TRP 38 HA -0.75 0.21 0.80 -0.75 4.62 4.13 1aolA1 TRP 38 HB2 -0.12 -0.01 0.04 -0.04 3.23 3.10 1aolA1 TRP 38 HB3 -0.28 -0.03 0.04 -0.04 3.23 2.92 1aolA1 TRP 38 HD1 0.01 0.05 -0.26 -0.04 7.22 6.98 1aolA1 TRP 38 HE1 0.11 0.21 -0.23 -0.04 10.20 10.24 1aolA1 TRP 38 HE3 -2.48 -0.02 -0.08 -0.04 7.59 4.98 1aolA1 TRP 38 HZ2 0.32 0.19 0.01 -0.04 7.44 7.92 1aolA1 TRP 38 HZ3 -0.58 -0.05 -0.07 -0.04 7.13 6.39 1aolA1 TRP 38 HH2 0.58 0.10 0.01 -0.04 7.19 7.85 1aolA1 PRO 39 HA -0.18 0.01 0.43 -0.51 4.44 4.20 1aolA1 PRO 39 HB2 -0.20 0.15 -0.04 -0.04 2.28 2.15 1aolA1 PRO 39 HB3 -0.51 -0.03 0.01 -0.04 2.02 1.45 1aolA1 PRO 39 HG2 -0.55 0.03 -0.14 -0.04 2.03 1.33 1aolA1 PRO 39 HG3 -1.61 0.02 -0.10 -0.04 2.03 0.30 1aolA1 PRO 39 HD2 -0.98 0.17 -0.03 -0.04 3.68 2.80 1aolA1 PRO 39 HD3 -2.30 0.03 -0.33 -0.04 3.65 1.00 1aolA1 VAL 40 H -0.07 0.05 0.14 -0.55 8.24 7.81 1aolA1 VAL 40 HA -0.19 0.27 0.73 -0.75 4.13 4.18 1aolA1 VAL 40 HB -0.06 -0.05 0.07 -0.04 2.12 2.04 1aolA1 VAL 40 HG13 -0.15 0.02 -0.24 -0.04 0.97 0.56 1aolA1 VAL 40 HG23 -0.06 -0.01 0.04 -0.04 0.95 0.88 1aolA1 LEU 41 H -0.35 0.61 0.28 -0.55 8.37 8.37 1aolA1 LEU 41 HA -0.02 0.07 0.67 -0.75 4.35 4.32 1aolA1 LEU 41 HB2 -0.49 -0.06 0.06 -0.04 1.64 1.11 1aolA1 LEU 41 HB3 -0.43 -0.04 -0.05 -0.04 1.64 1.08 1aolA1 LEU 41 HG -0.52 0.16 -0.02 -0.04 1.64 1.22 1aolA1 LEU 41 HD13 -0.29 -0.02 -0.13 -0.04 0.93 0.45 1aolA1 LEU 41 HD23 -0.09 -0.01 -0.24 -0.04 0.89 0.52 1aolA1 THR 42 H -0.78 0.12 -0.04 -0.55 8.28 7.03 1aolA1 THR 42 HA -0.48 0.57 0.95 -0.75 4.39 4.68 1aolA1 THR 42 HB -0.15 -0.03 0.09 -0.04 4.32 4.19 1aolA1 THR 42 HG23 -0.08 0.02 -0.23 -0.04 1.22 0.88 1aolA1 PRO 43 HA -1.29 0.05 0.53 -0.51 4.44 3.22 1aolA1 PRO 43 HB2 -0.51 0.08 -0.11 -0.04 2.28 1.69 1aolA1 PRO 43 HB3 -0.75 -0.00 -0.03 -0.04 2.02 1.19 1aolA1 PRO 43 HG2 -0.66 -0.02 -0.17 -0.04 2.03 1.14 1aolA1 PRO 43 HG3 -0.61 0.07 -0.13 -0.04 2.03 1.32 1aolA1 PRO 43 HD2 -0.74 0.24 -0.28 -0.04 3.68 2.86 1aolA1 PRO 43 HD3 -1.19 0.03 -0.28 -0.04 3.65 2.16 1aolA1 ASP 44 H -0.36 0.15 0.12 -0.55 8.40 7.77 1aolA1 ASP 44 HA -0.29 0.16 0.72 -0.75 4.63 4.47 1aolA1 ASP 44 HB2 -0.23 0.15 0.04 -0.04 2.71 2.63 1aolA1 ASP 44 HB3 -0.58 -0.17 0.01 -0.04 2.70 1.93 1aolA1 LEU 45 H -0.33 0.77 0.25 -0.55 8.37 8.52 1aolA1 LEU 45 HA -0.52 0.08 0.20 -0.75 4.35 3.36 1aolA1 LEU 45 HB2 -0.43 0.07 0.01 -0.04 1.64 1.25 1aolA1 LEU 45 HB3 -0.28 -0.03 0.09 -0.04 1.64 1.37 1aolA1 LEU 45 HG -0.57 -0.03 -0.34 -0.04 1.64 0.66 1aolA1 LEU 45 HD13 -0.66 0.00 -0.12 -0.04 0.93 0.12 1aolA1 LEU 45 HD23 -0.18 0.01 -0.14 -0.04 0.89 0.53 1aolA1 CYS 46 H -0.35 0.04 -0.24 -0.55 8.50 7.41 1aolA1 CYS 46 HA -0.39 0.12 0.30 -0.75 4.58 3.85 1aolA1 CYS 46 HB2 -0.47 -0.06 -0.01 -0.04 2.97 2.38 1aolA1 CYS 46 HB3 -0.32 0.11 -0.06 -0.04 2.97 2.66 1aolA1 MET 47 H -0.69 0.10 -0.42 -0.55 8.47 6.92 1aolA1 MET 47 HA -0.62 0.11 0.43 -0.75 4.52 3.67 1aolA1 MET 47 HB2 -0.43 0.14 0.11 -0.04 2.15 1.93 1aolA1 MET 47 HB3 -0.32 0.04 -0.00 -0.04 2.03 1.70 1aolA1 MET 47 HG2 -0.53 0.10 0.06 -0.04 2.63 2.22 1aolA1 MET 47 HG3 -1.11 -0.12 0.02 -0.04 2.56 1.31 1aolA1 MET 47 HE3 -0.15 0.07 -0.05 -0.04 2.10 1.92 1aolA1 LEU 48 H -0.43 0.37 -0.27 -0.55 8.37 7.50 1aolA1 LEU 48 HA -0.18 0.01 0.26 -0.75 4.35 3.68 1aolA1 LEU 48 HB2 -0.45 0.15 -0.01 -0.04 1.64 1.29 1aolA1 LEU 48 HB3 -0.18 0.03 -0.01 -0.04 1.64 1.44 1aolA1 LEU 48 HG -0.47 0.08 -0.14 -0.04 1.64 1.08 1aolA1 LEU 48 HD13 -0.68 -0.02 -0.18 -0.04 0.93 0.01 1aolA1 LEU 48 HD23 -0.25 -0.01 -0.14 -0.04 0.89 0.44 1aolA1 ALA 49 H -0.43 0.16 -0.71 -0.55 8.40 6.88 1aolA1 ALA 49 HA -0.32 0.05 0.42 -0.75 4.34 3.74 1aolA1 ALA 49 HB3 -0.49 -0.00 0.00 -0.04 1.41 0.88 1aolA1 LEU 50 H -0.22 0.43 -0.32 -0.55 8.37 7.72 1aolA1 LEU 50 HA -0.03 -0.04 0.40 -0.75 4.35 3.93 1aolA1 LEU 50 HB2 -0.12 0.05 0.08 -0.04 1.64 1.60 1aolA1 LEU 50 HB3 -0.04 0.06 -0.31 -0.04 1.64 1.32 1aolA1 LEU 50 HG -0.28 0.04 0.12 -0.04 1.64 1.48 1aolA1 LEU 50 HD13 -0.10 0.05 0.06 -0.04 0.93 0.90 1aolA1 LEU 50 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.85 1aolA1 SER 51 H -0.00 0.58 0.30 -0.55 8.46 8.79 1aolA1 SER 51 HA -0.05 0.22 0.46 -0.75 4.49 4.36 1aolA1 SER 51 HB2 -0.01 0.31 -0.05 -0.04 3.95 4.16 1aolA1 SER 51 HB3 -0.02 0.10 -0.50 -0.04 3.93 3.47 1aolA1 GLY 52 H 0.00 0.49 -0.30 -0.55 8.43 8.08 1aolA1 GLY 52 HA2 0.02 0.08 0.72 -0.51 4.01 4.32 1aolA1 GLY 52 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 1aolA1 PRO 53 HA 0.14 0.12 0.46 -0.51 4.44 4.65 1aolA1 PRO 53 HB2 0.45 -0.02 0.18 -0.04 2.28 2.85 1aolA1 PRO 53 HB3 0.24 0.03 0.18 -0.04 2.02 2.43 1aolA1 PRO 53 HG2 0.26 0.15 0.27 -0.04 2.03 2.67 1aolA1 PRO 53 HG3 0.23 0.03 0.14 -0.04 2.03 2.39 1aolA1 PRO 53 HD2 0.15 0.11 0.29 -0.04 3.68 4.18 1aolA1 PRO 53 HD3 0.10 0.10 0.29 -0.04 3.65 4.10 1aolA1 PRO 54 HA 0.06 0.01 0.41 -0.51 4.44 4.41 1aolA1 PRO 54 HB2 0.04 0.04 0.05 -0.04 2.28 2.37 1aolA1 PRO 54 HB3 0.04 0.03 0.14 -0.04 2.02 2.20 1aolA1 PRO 54 HG2 0.06 0.03 0.14 -0.04 2.03 2.21 1aolA1 PRO 54 HG3 0.05 0.06 0.11 -0.04 2.03 2.20 1aolA1 PRO 54 HD2 0.10 0.11 0.28 -0.04 3.68 4.12 1aolA1 PRO 54 HD3 0.05 0.22 0.19 -0.04 3.65 4.07 1aolA1 HIS 55 H 0.05 0.14 -0.27 -0.55 8.41 7.78 1aolA1 HIS 55 HA -0.17 0.04 0.21 -0.75 4.63 3.95 1aolA1 HIS 55 HB2 -0.32 0.00 0.07 -0.04 3.26 2.97 1aolA1 HIS 55 HB3 -0.78 0.03 -0.01 -0.04 3.20 2.40 1aolA1 HIS 55 HD2 -3.43 -0.04 -0.22 -0.04 6.97 3.24 1aolA1 HIS 55 HE1 -0.28 -0.07 -0.03 -0.04 7.75 7.32 1aolA1 TRP 56 H 0.05 0.32 -0.25 -0.55 7.97 7.55 1aolA1 TRP 56 HA -0.20 0.04 0.61 -0.75 4.62 4.33 1aolA1 TRP 56 HB2 -0.03 0.11 0.03 -0.04 3.23 3.30 1aolA1 TRP 56 HB3 -0.04 -0.06 0.02 -0.04 3.23 3.11 1aolA1 TRP 56 HD1 0.00 0.15 0.06 -0.04 7.22 7.39 1aolA1 TRP 56 HE1 -0.13 0.54 -0.04 -0.04 10.20 10.53 1aolA1 TRP 56 HE3 -0.01 -0.14 -0.10 -0.04 7.59 7.30 1aolA1 TRP 56 HZ2 -0.20 0.04 -0.42 -0.04 7.44 6.82 1aolA1 TRP 56 HZ3 0.01 -0.05 -0.19 -0.04 7.13 6.86 1aolA1 TRP 56 HH2 -0.08 0.00 -0.16 -0.04 7.19 6.91 1aolA1 GLY 57 H 0.09 0.32 -0.19 -0.55 8.43 8.11 1aolA1 GLY 57 HA2 0.05 0.09 0.30 -0.51 4.01 3.94 1aolA1 GLY 57 HA3 0.03 0.04 0.52 -0.51 4.01 4.09 1aolA1 LEU 58 H 0.14 0.16 -0.21 -0.55 8.37 7.92 1aolA1 LEU 58 HA 0.13 0.22 0.80 -0.75 4.35 4.74 1aolA1 LEU 58 HB2 0.07 0.13 -0.20 -0.04 1.64 1.60 1aolA1 LEU 58 HB3 0.12 -0.01 0.08 -0.04 1.64 1.78 1aolA1 LEU 58 HG 0.17 -0.05 -0.49 -0.04 1.64 1.22 1aolA1 LEU 58 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.76 1aolA1 LEU 58 HD23 0.29 0.08 -0.18 -0.04 0.89 1.04 1aolA1 GLU 59 H 0.04 0.14 -0.20 -0.55 8.60 8.04 1aolA1 GLU 59 HA -0.08 0.10 0.08 -0.75 4.29 3.64 1aolA1 GLU 59 HB2 -0.66 -0.06 -0.02 -0.04 2.09 1.31 1aolA1 GLU 59 HB3 -0.37 0.08 -0.04 -0.04 1.99 1.62 1aolA1 GLU 59 HG2 -0.06 0.06 -0.06 -0.04 2.34 2.24 1aolA1 GLU 59 HG3 0.00 -0.00 -0.17 -0.04 2.34 2.13 1aolA1 TYR 60 H 0.05 0.01 -0.18 -0.55 8.29 7.62 1aolA1 TYR 60 HA 0.04 0.17 0.60 -0.75 4.56 4.61 1aolA1 TYR 60 HB2 0.04 0.00 -0.01 -0.04 3.06 3.05 1aolA1 TYR 60 HB3 0.03 0.01 0.07 -0.04 2.98 3.05 1aolA1 TYR 60 HD2 0.03 0.02 -0.00 -0.04 7.15 7.15 1aolA1 TYR 60 HE2 0.03 0.00 -0.02 -0.04 6.85 6.81 1aolA1 GLN 61 H 0.09 0.19 -0.32 -0.55 8.47 7.89 1aolA1 GLN 61 HA 0.11 0.04 0.62 -0.75 4.36 4.37 1aolA1 GLN 61 HB2 0.12 0.02 0.12 -0.04 2.15 2.36 1aolA1 GLN 61 HB3 0.14 0.10 0.04 -0.04 2.02 2.25 1aolA1 GLN 61 HG2 0.12 -0.00 -0.05 -0.04 2.40 2.43 1aolA1 GLN 61 HG3 0.14 -0.12 -0.05 -0.04 2.39 2.31 1aolA1 GLN 61 HE21 0.26 0.36 -0.07 -0.04 6.97 7.48 1aolA1 GLN 61 HE22 0.25 -0.05 -0.10 -0.04 7.69 7.75 1aolA1 ALA 62 H 0.09 0.05 0.15 -0.55 8.40 8.15 1aolA1 ALA 62 HA 0.04 0.17 0.62 -0.75 4.34 4.42 1aolA1 ALA 62 HB3 0.08 0.00 0.09 -0.04 1.41 1.54 1aolA1 PRO 63 HA -0.16 0.02 0.55 -0.51 4.44 4.34 1aolA1 PRO 63 HB2 0.01 -0.04 0.03 -0.04 2.28 2.23 1aolA1 PRO 63 HB3 -0.31 0.31 0.15 -0.04 2.02 2.13 1aolA1 PRO 63 HG2 0.01 -0.02 0.00 -0.04 2.03 1.98 1aolA1 PRO 63 HG3 -0.05 0.05 -0.02 -0.04 2.03 1.98 1aolA1 PRO 63 HD2 0.05 0.05 0.17 -0.04 3.68 3.92 1aolA1 PRO 63 HD3 0.02 0.18 0.13 -0.04 3.65 3.94 1aolA1 TYR 64 H -0.29 0.15 0.21 -0.55 8.29 7.81 1aolA1 TYR 64 HA 0.11 0.03 0.35 -0.75 4.56 4.29 1aolA1 TYR 64 HB2 0.06 0.16 -0.06 -0.04 3.06 3.18 1aolA1 TYR 64 HB3 0.07 -0.06 0.15 -0.04 2.98 3.09 1aolA1 TYR 64 HD2 0.05 0.04 -0.14 -0.04 7.15 7.06 1aolA1 TYR 64 HE2 0.01 -0.05 -0.17 -0.04 6.85 6.61 1aolA1 SER 65 H 0.17 0.29 -0.32 -0.55 8.46 8.05 1aolA1 SER 65 HA 0.16 0.07 0.62 -0.75 4.49 4.58 1aolA1 SER 65 HB2 0.13 -0.07 0.13 -0.04 3.95 4.10 1aolA1 SER 65 HB3 0.13 -0.05 0.06 -0.04 3.93 4.04 1aolA1 SER 66 H 0.09 0.04 0.12 -0.55 8.46 8.17 1aolA1 SER 66 HA -0.01 0.11 0.50 -0.75 4.49 4.33 1aolA1 SER 66 HB2 -0.04 -0.05 0.04 -0.04 3.95 3.87 1aolA1 SER 66 HB3 -0.12 0.14 0.08 -0.04 3.93 3.98 1aolA1 PRO 67 HA -1.48 0.06 0.47 -0.51 4.44 2.98 1aolA1 PRO 67 HB2 -0.59 0.18 -0.07 -0.04 2.28 1.75 1aolA1 PRO 67 HB3 -1.12 -0.03 -0.13 -0.04 2.02 0.69 1aolA1 PRO 67 HG2 -0.75 0.07 0.03 -0.04 2.03 1.34 1aolA1 PRO 67 HG3 -2.72 -0.12 -0.01 -0.04 2.03 -0.86 1aolA1 PRO 67 HD2 -0.45 0.14 0.24 -0.04 3.68 3.57 1aolA1 PRO 67 HD3 -0.71 0.12 0.21 -0.04 3.65 3.22 1aolA1 PRO 68 HA -0.11 0.09 0.70 -0.51 4.44 4.61 1aolA1 PRO 68 HB2 -0.05 -0.01 0.14 -0.04 2.28 2.32 1aolA1 PRO 68 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 1aolA1 PRO 68 HG2 -0.07 0.01 0.03 -0.04 2.03 1.97 1aolA1 PRO 68 HG3 0.06 -0.02 0.04 -0.04 2.03 2.07 1aolA1 PRO 68 HD2 -0.21 0.09 0.20 -0.04 3.68 3.71 1aolA1 PRO 68 HD3 0.04 0.15 0.17 -0.04 3.65 3.97 1aolA1 GLY 69 H -0.08 0.00 0.12 -0.55 8.43 7.93 1aolA1 GLY 69 HA2 -0.14 -0.03 0.47 -0.51 4.01 3.80 1aolA1 GLY 69 HA3 -0.25 0.01 0.89 -0.51 4.01 4.15 1aolA1 PRO 70 HA 0.03 0.16 0.65 -0.51 4.44 4.78 1aolA1 PRO 70 HB2 0.12 0.23 0.12 -0.04 2.28 2.70 1aolA1 PRO 70 HB3 0.09 -0.00 0.15 -0.04 2.02 2.22 1aolA1 PRO 70 HG2 0.47 -0.08 0.08 -0.04 2.03 2.46 1aolA1 PRO 70 HG3 0.34 -0.00 0.10 -0.04 2.03 2.43 1aolA1 PRO 70 HD2 -0.03 -0.04 0.28 -0.04 3.68 3.85 1aolA1 PRO 70 HD3 0.09 0.12 0.22 -0.04 3.65 4.04 1aolA1 PRO 71 HA 0.03 0.09 0.50 -0.51 4.44 4.55 1aolA1 PRO 71 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 1aolA1 PRO 71 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 1aolA1 PRO 71 HG2 0.03 -0.05 -0.12 -0.04 2.03 1.84 1aolA1 PRO 71 HG3 0.01 0.05 -0.02 -0.04 2.03 2.04 1aolA1 PRO 71 HD2 0.04 0.10 0.20 -0.04 3.68 3.97 1aolA1 PRO 71 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 1aolA1 CYS 72 H 0.06 0.28 0.21 -0.55 8.50 8.50 1aolA1 CYS 72 HA 0.10 0.09 0.78 -0.75 4.58 4.79 1aolA1 CYS 72 HB2 0.05 0.17 0.06 -0.04 2.97 3.21 1aolA1 CYS 72 HB3 0.07 -0.17 0.11 -0.04 2.97 2.94 1aolA1 CYS 73 H 0.02 0.47 0.14 -0.55 8.50 8.58 1aolA1 CYS 73 HA 0.01 0.08 0.46 -0.75 4.58 4.37 1aolA1 CYS 73 HB2 -0.01 -0.01 -0.02 -0.04 2.97 2.89 1aolA1 CYS 73 HB3 -0.00 0.03 -0.00 -0.04 2.97 2.95 1aolA1 SER 74 H 0.02 0.00 -0.26 -0.55 8.46 7.68 1aolA1 SER 74 HA 0.01 0.16 0.48 -0.75 4.49 4.39 1aolA1 SER 74 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 1aolA1 SER 74 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 1aolA1 GLY 75 H 0.02 0.32 -0.63 -0.55 8.43 7.59 1aolA1 GLY 75 HA2 0.02 0.06 0.31 -0.51 4.01 3.88 1aolA1 GLY 75 HA3 0.01 0.10 0.27 -0.51 4.01 3.88 1aolA1 SER 76 H 0.01 0.14 0.11 -0.55 8.46 8.18 1aolA1 SER 76 HA 0.01 0.08 0.34 -0.75 4.49 4.17 1aolA1 SER 76 HB2 0.01 -0.01 0.11 -0.04 3.95 4.01 1aolA1 SER 76 HB3 0.01 0.00 -0.03 -0.04 3.93 3.87 1aolA1 SER 77 H 0.01 0.11 -0.23 -0.55 8.46 7.79 1aolA1 SER 77 HA 0.00 0.11 0.55 -0.75 4.49 4.40 1aolA1 SER 77 HB2 0.00 -0.02 0.12 -0.04 3.95 4.02 1aolA1 SER 77 HB3 0.00 -0.04 0.04 -0.04 3.93 3.90 1aolA1 GLY 78 H 0.01 0.43 -0.60 -0.55 8.43 7.72 1aolA1 GLY 78 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 1aolA1 GLY 78 HA3 0.00 0.14 0.77 -0.51 4.01 4.42 1aolA1 SER 79 H 0.00 0.11 0.14 -0.55 8.46 8.16 1aolA1 SER 79 HA 0.01 0.13 0.70 -0.75 4.49 4.58 1aolA1 SER 79 HB2 0.00 0.17 0.15 -0.04 3.95 4.23 1aolA1 SER 79 HB3 0.00 -0.06 0.16 -0.04 3.93 3.99 1aolA1 SER 80 H 0.01 0.20 0.11 -0.55 8.46 8.22 1aolA1 SER 80 HA 0.00 0.15 0.80 -0.75 4.49 4.69 1aolA1 SER 80 HB2 0.01 0.02 0.02 -0.04 3.95 3.95 1aolA1 SER 80 HB3 0.01 0.11 -0.02 -0.04 3.93 3.99 1aolA1 ALA 81 H 0.00 0.13 0.13 -0.55 8.40 8.11 1aolA1 ALA 81 HA 0.00 0.01 0.53 -0.75 4.34 4.13 1aolA1 ALA 81 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 1aolA1 GLY 82 H 0.01 0.11 0.20 -0.55 8.43 8.19 1aolA1 GLY 82 HA2 0.01 -0.03 0.33 -0.51 4.01 3.82 1aolA1 GLY 82 HA3 0.02 0.15 0.68 -0.51 4.01 4.35 1aolA1 CYS 83 H 0.01 0.22 -0.08 -0.55 8.50 8.10 1aolA1 CYS 83 HA 0.04 0.33 0.41 -0.75 4.58 4.60 1aolA1 CYS 83 HB2 0.02 -0.06 -0.52 -0.04 2.97 2.37 1aolA1 CYS 83 HB3 0.01 0.16 -0.02 -0.04 2.97 3.09 1aolA1 SER 84 H 0.07 0.74 0.36 -0.55 8.46 9.09 1aolA1 SER 84 HA -0.05 0.13 0.92 -0.75 4.49 4.74 1aolA1 SER 84 HB2 0.13 0.18 0.08 -0.04 3.95 4.29 1aolA1 SER 84 HB3 0.13 -0.00 0.09 -0.04 3.93 4.11 1aolA1 ARG 85 H -0.11 0.28 0.20 -0.55 8.46 8.28 1aolA1 ARG 85 HA -0.07 0.08 0.55 -0.75 4.34 4.15 1aolA1 ARG 85 HB2 -0.09 0.07 0.16 -0.04 1.90 2.00 1aolA1 ARG 85 HB3 -0.14 0.04 -0.01 -0.04 1.80 1.65 1aolA1 ARG 85 HG2 -0.08 0.00 0.05 -0.04 1.67 1.60 1aolA1 ARG 85 HG3 -0.05 0.01 0.05 -0.04 1.67 1.64 1aolA1 ARG 85 HD2 -0.05 0.03 0.01 -0.04 3.22 3.17 1aolA1 ARG 85 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.10 1aolA1 ASP 86 H -0.42 0.08 -0.18 -0.55 8.40 7.34 1aolA1 ASP 86 HA -0.39 0.11 0.36 -0.75 4.63 3.95 1aolA1 ASP 86 HB2 -2.09 -0.01 0.03 -0.04 2.71 0.60 1aolA1 ASP 86 HB3 -1.84 0.05 -0.02 -0.04 2.70 0.84 1aolA1 CYS 87 H -0.08 0.17 -0.31 -0.55 8.50 7.73 1aolA1 CYS 87 HA 0.31 0.02 0.31 -0.75 4.58 4.46 1aolA1 CYS 87 HB2 0.08 -0.03 0.03 -0.04 2.97 3.02 1aolA1 CYS 87 HB3 0.15 0.07 0.02 -0.04 2.97 3.17 1aolA1 ASP 88 H -0.06 0.30 -0.51 -0.55 8.40 7.58 1aolA1 ASP 88 HA 0.01 0.16 0.63 -0.75 4.63 4.66 1aolA1 ASP 88 HB2 -0.04 0.11 0.03 -0.04 2.71 2.77 1aolA1 ASP 88 HB3 -0.02 -0.02 0.09 -0.04 2.70 2.72 1aolA1 GLU 89 H -0.11 0.28 -0.16 -0.55 8.60 8.06 1aolA1 GLU 89 HA -0.05 0.09 0.63 -0.75 4.29 4.21 1aolA1 GLU 89 HB2 -0.19 0.06 0.11 -0.04 2.09 2.03 1aolA1 GLU 89 HB3 -0.10 0.01 0.12 -0.04 1.99 1.97 1aolA1 GLU 89 HG2 -0.15 0.15 -0.15 -0.04 2.34 2.14 1aolA1 GLU 89 HG3 -0.17 -0.09 -0.10 -0.04 2.34 1.94 1aolA1 PRO 90 HA 0.01 0.03 0.58 -0.51 4.44 4.55 1aolA1 PRO 90 HB2 -0.00 -0.02 0.09 -0.04 2.28 2.30 1aolA1 PRO 90 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 1aolA1 PRO 90 HG2 -0.01 0.03 0.09 -0.04 2.03 2.11 1aolA1 PRO 90 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1aolA1 PRO 90 HD2 -0.04 0.07 0.21 -0.04 3.68 3.88 1aolA1 PRO 90 HD3 -0.03 0.16 0.22 -0.04 3.65 3.96 1aolA1 LEU 91 H 0.03 0.16 0.18 -0.55 8.37 8.19 1aolA1 LEU 91 HA 0.08 0.15 0.50 -0.75 4.35 4.33 1aolA1 LEU 91 HB2 0.06 -0.00 0.04 -0.04 1.64 1.69 1aolA1 LEU 91 HB3 0.08 0.00 0.09 -0.04 1.64 1.78 1aolA1 LEU 91 HG 0.05 0.01 0.04 -0.04 1.64 1.70 1aolA1 LEU 91 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 1aolA1 LEU 91 HD23 0.12 0.05 -0.07 -0.04 0.89 0.95 1aolA1 THR 92 H 0.03 0.02 -0.28 -0.55 8.28 7.50 1aolA1 THR 92 HA 0.03 0.06 0.17 -0.75 4.39 3.90 1aolA1 THR 92 HB 0.02 -0.00 0.01 -0.04 4.32 4.30 1aolA1 THR 92 HG23 0.02 0.02 -0.06 -0.04 1.22 1.15 1aolA1 SER 93 H 0.03 0.06 -0.22 -0.55 8.46 7.79 1aolA1 SER 93 HA 0.03 0.15 0.58 -0.75 4.49 4.50 1aolA1 SER 93 HB2 0.03 0.01 0.02 -0.04 3.95 3.97 1aolA1 SER 93 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.88 1aolA1 LEU 94 H 0.07 0.36 -0.20 -0.55 8.37 8.05 1aolA1 LEU 94 HA 0.08 0.00 0.48 -0.75 4.35 4.16 1aolA1 LEU 94 HB2 0.11 0.10 0.01 -0.04 1.64 1.82 1aolA1 LEU 94 HB3 0.13 -0.01 -0.01 -0.04 1.64 1.71 1aolA1 LEU 94 HG 0.11 -0.06 -0.07 -0.04 1.64 1.58 1aolA1 LEU 94 HD13 0.30 -0.02 -0.15 -0.04 0.93 1.02 1aolA1 LEU 94 HD23 0.23 -0.01 -0.11 -0.04 0.89 0.95 1aolA1 THR 95 H 0.04 0.05 0.14 -0.55 8.28 7.95 1aolA1 THR 95 HA 0.03 0.20 0.68 -0.75 4.39 4.54 1aolA1 THR 95 HB -0.05 -0.09 0.04 -0.04 4.32 4.19 1aolA1 THR 95 HG23 -0.04 0.03 -0.16 -0.04 1.22 1.02 1aolA1 PRO 96 HA 0.06 0.07 0.48 -0.51 4.44 4.53 1aolA1 PRO 96 HB2 0.11 0.01 0.06 -0.04 2.28 2.42 1aolA1 PRO 96 HB3 0.08 0.06 -0.09 -0.04 2.02 2.03 1aolA1 PRO 96 HG2 0.05 0.02 0.12 -0.04 2.03 2.19 1aolA1 PRO 96 HG3 0.04 0.01 0.05 -0.04 2.03 2.10 1aolA1 PRO 96 HD2 0.06 0.06 0.17 -0.04 3.68 3.94 1aolA1 PRO 96 HD3 0.05 0.23 0.15 -0.04 3.65 4.03 1aolA1 ARG 97 H 0.01 0.33 0.21 -0.55 8.46 8.46 1aolA1 ARG 97 HA 0.09 0.10 0.39 -0.75 4.34 4.16 1aolA1 ARG 97 HB2 -0.20 -0.01 0.25 -0.04 1.90 1.90 1aolA1 ARG 97 HB3 -0.73 0.25 -0.04 -0.04 1.80 1.24 1aolA1 ARG 97 HG2 -0.14 0.16 -0.28 -0.04 1.67 1.37 1aolA1 ARG 97 HG3 -0.11 -0.24 -0.16 -0.04 1.67 1.12 1aolA1 ARG 97 HD2 -0.17 -0.01 -0.11 -0.04 3.22 2.90 1aolA1 ARG 97 HD3 -0.32 0.14 -0.08 -0.04 3.22 2.92 1aolA1 CYS 98 H 0.09 0.70 0.27 -0.55 8.50 9.01 1aolA1 CYS 98 HA 0.13 0.14 0.66 -0.75 4.58 4.76 1aolA1 CYS 98 HB2 0.21 0.17 -0.07 -0.04 2.97 3.24 1aolA1 CYS 98 HB3 0.34 -0.02 0.04 -0.04 2.97 3.29 1aolA1 ASN 99 H -0.03 0.08 0.01 -0.55 8.53 8.04 1aolA1 ASN 99 HA -0.02 0.20 0.56 -0.75 4.76 4.75 1aolA1 ASN 99 HB2 -0.06 -0.01 0.10 -0.04 2.88 2.86 1aolA1 ASN 99 HB3 -0.02 0.08 0.14 -0.04 2.79 2.95 1aolA1 ASN 99 HD21 -0.08 -0.03 -0.07 -0.04 7.03 6.81 1aolA1 ASN 99 HD22 -0.07 0.00 -0.08 -0.04 7.74 7.55 1aolA1 THR 100 H -0.29 0.14 -0.10 -0.55 8.28 7.48 1aolA1 THR 100 HA -0.47 0.39 0.56 -0.75 4.39 4.11 1aolA1 THR 100 HB -2.11 -0.02 0.15 -0.04 4.32 2.30 1aolA1 THR 100 HG23 -0.51 0.02 -0.15 -0.04 1.22 0.54 1aolA1 ALA 101 H -0.51 0.26 0.14 -0.55 8.40 7.74 1aolA1 ALA 101 HA -0.10 0.16 0.21 -0.75 4.34 3.85 1aolA1 ALA 101 HB3 0.09 0.04 0.06 -0.04 1.41 1.57 1aolA1 TRP 102 H -0.36 0.06 -0.18 -0.55 7.97 6.94 1aolA1 TRP 102 HA 0.01 0.18 0.38 -0.75 4.62 4.44 1aolA1 TRP 102 HB2 0.01 0.09 -0.06 -0.04 3.23 3.23 1aolA1 TRP 102 HB3 0.01 0.07 -0.20 -0.04 3.23 3.07 1aolA1 TRP 102 HD1 0.01 0.04 -0.17 -0.04 7.22 7.06 1aolA1 TRP 102 HE1 0.00 0.04 -0.06 -0.04 10.20 10.15 1aolA1 TRP 102 HE3 -0.00 -0.01 -0.08 -0.04 7.59 7.45 1aolA1 TRP 102 HZ2 -0.00 0.06 0.00 -0.04 7.44 7.46 1aolA1 TRP 102 HZ3 -0.01 0.18 0.01 -0.04 7.13 7.27 1aolA1 TRP 102 HH2 -0.01 0.08 0.06 -0.04 7.19 7.29 1aolA1 ASN 103 H -0.50 0.10 -0.33 -0.55 8.53 7.26 1aolA1 ASN 103 HA 0.03 0.12 0.45 -0.75 4.76 4.61 1aolA1 ASN 103 HB2 -0.24 -0.13 0.05 -0.04 2.88 2.52 1aolA1 ASN 103 HB3 -0.08 0.03 -0.01 -0.04 2.79 2.69 1aolA1 ASN 103 HD21 0.04 -0.09 0.03 -0.04 7.03 6.98 1aolA1 ASN 103 HD22 -0.01 0.60 0.16 -0.04 7.74 8.45 1aolA1 ARG 104 H -0.07 0.44 -0.12 -0.55 8.46 8.15 1aolA1 ARG 104 HA 0.08 0.10 0.53 -0.75 4.34 4.29 1aolA1 ARG 104 HB2 0.02 0.17 0.10 -0.04 1.90 2.14 1aolA1 ARG 104 HB3 0.08 -0.13 -0.01 -0.04 1.80 1.71 1aolA1 ARG 104 HG2 0.13 -0.04 0.05 -0.04 1.67 1.77 1aolA1 ARG 104 HG3 0.01 0.10 0.05 -0.04 1.67 1.79 1aolA1 ARG 104 HD2 0.07 0.07 -0.05 -0.04 3.22 3.26 1aolA1 ARG 104 HD3 0.32 -0.22 -0.00 -0.04 3.22 3.28 1aolA1 LEU 105 H 0.07 0.39 -0.20 -0.55 8.37 8.08 1aolA1 LEU 105 HA 0.06 0.02 0.55 -0.75 4.35 4.23 1aolA1 LEU 105 HB2 0.13 0.13 0.19 -0.04 1.64 2.06 1aolA1 LEU 105 HB3 0.08 -0.05 0.00 -0.04 1.64 1.63 1aolA1 LEU 105 HG 0.08 0.08 0.04 -0.04 1.64 1.80 1aolA1 LEU 105 HD13 0.13 -0.04 0.00 -0.04 0.93 0.98 1aolA1 LEU 105 HD23 0.05 -0.00 0.05 -0.04 0.89 0.94 1aolA1 LYS 106 H 0.09 0.43 -0.26 -0.55 8.42 8.13 1aolA1 LYS 106 HA 0.08 -0.01 0.46 -0.75 4.32 4.10 1aolA1 LYS 106 HB2 0.10 0.01 0.09 -0.04 1.87 2.03 1aolA1 LYS 106 HB3 0.08 0.23 0.14 -0.04 1.79 2.20 1aolA1 LYS 106 HG2 0.07 0.04 -0.50 -0.04 1.46 1.03 1aolA1 LYS 106 HG3 0.07 -0.08 -0.38 -0.04 1.46 1.04 1aolA1 LYS 106 HD2 0.07 -0.16 0.06 -0.04 1.69 1.62 1aolA1 LYS 106 HD3 0.07 0.01 -0.00 -0.04 1.68 1.72 1aolA1 LYS 106 HE2 0.05 0.37 -0.04 -0.04 2.99 3.33 1aolA1 LYS 106 HE3 0.06 -0.09 -0.06 -0.04 2.99 2.86 1aolA1 LEU 107 H 0.09 0.61 0.01 -0.55 8.37 8.53 1aolA1 LEU 107 HA 0.13 0.00 0.44 -0.75 4.35 4.17 1aolA1 LEU 107 HB2 0.14 0.04 0.09 -0.04 1.64 1.88 1aolA1 LEU 107 HB3 0.12 0.12 0.18 -0.04 1.64 2.01 1aolA1 LEU 107 HG 0.13 -0.03 -0.18 -0.04 1.64 1.52 1aolA1 LEU 107 HD13 0.33 0.01 -0.11 -0.04 0.93 1.11 1aolA1 LEU 107 HD23 0.21 -0.03 -0.19 -0.04 0.89 0.84 1aolA1 ASP 108 H 0.10 0.55 -0.27 -0.55 8.40 8.22 1aolA1 ASP 108 HA 0.20 -0.00 0.37 -0.75 4.63 4.44 1aolA1 ASP 108 HB2 0.08 0.05 0.08 -0.04 2.71 2.88 1aolA1 ASP 108 HB3 0.06 0.13 0.17 -0.04 2.70 3.02 1aolA1 GLN 109 H 0.09 0.54 -0.21 -0.55 8.47 8.35 1aolA1 GLN 109 HA 0.08 -0.05 0.47 -0.75 4.36 4.11 1aolA1 GLN 109 HB2 0.06 0.06 0.16 -0.04 2.15 2.39 1aolA1 GLN 109 HB3 0.08 0.20 0.19 -0.04 2.02 2.44 1aolA1 GLN 109 HG2 0.07 -0.04 -0.08 -0.04 2.40 2.31 1aolA1 GLN 109 HG3 0.05 -0.07 0.06 -0.04 2.39 2.39 1aolA1 GLN 109 HE21 0.04 -0.07 -0.03 -0.04 6.97 6.86 1aolA1 GLN 109 HE22 0.04 -0.01 -0.00 -0.04 7.69 7.68 1aolA1 VAL 110 H 0.12 0.57 -0.14 -0.55 8.24 8.24 1aolA1 VAL 110 HA 0.10 -0.03 0.38 -0.75 4.13 3.84 1aolA1 VAL 110 HB 0.13 0.10 0.20 -0.04 2.12 2.51 1aolA1 VAL 110 HG13 0.12 0.00 -0.06 -0.04 0.97 0.99 1aolA1 VAL 110 HG23 0.08 0.05 0.05 -0.04 0.95 1.09 1aolA1 THR 111 H 0.17 0.65 0.02 -0.55 8.28 8.58 1aolA1 THR 111 HA 0.22 -0.01 0.35 -0.75 4.39 4.20 1aolA1 THR 111 HB 0.20 -0.08 0.02 -0.04 4.32 4.43 1aolA1 THR 111 HG23 0.11 0.04 -0.04 -0.04 1.22 1.29 1aolA1 HIS 112 H 0.24 0.34 -0.51 -0.55 8.41 7.93 1aolA1 HIS 112 HA 0.04 0.17 1.03 -0.75 4.63 5.12 1aolA1 HIS 112 HB2 0.05 0.15 0.12 -0.04 3.26 3.55 1aolA1 HIS 112 HB3 0.03 -0.15 0.08 -0.04 3.20 3.12 1aolA1 HIS 112 HD2 0.02 -0.09 0.10 -0.04 6.97 6.95 1aolA1 HIS 112 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.66 1aolA1 LYS 113 H 0.12 0.39 0.09 -0.55 8.42 8.46 1aolA1 LYS 113 HA 0.08 -0.00 0.62 -0.75 4.32 4.27 1aolA1 LYS 113 HB2 0.09 0.21 0.18 -0.04 1.87 2.30 1aolA1 LYS 113 HB3 0.09 -0.03 0.15 -0.04 1.79 1.96 1aolA1 LYS 113 HG2 0.07 -0.24 -0.03 -0.04 1.46 1.22 1aolA1 LYS 113 HG3 0.06 0.01 0.07 -0.04 1.46 1.56 1aolA1 LYS 113 HD2 0.06 0.08 -0.00 -0.04 1.69 1.79 1aolA1 LYS 113 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 1aolA1 LYS 113 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 1aolA1 LYS 113 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 1aolA1 SER 114 H 0.06 0.11 0.21 -0.55 8.46 8.29 1aolA1 SER 114 HA 0.06 0.14 0.10 -0.75 4.49 4.04 1aolA1 SER 114 HB2 0.03 0.02 0.05 -0.04 3.95 4.00 1aolA1 SER 114 HB3 0.03 0.04 0.13 -0.04 3.93 4.09 1aolA1 SER 115 H 0.10 -0.00 -0.28 -0.55 8.46 7.74 1aolA1 SER 115 HA 0.29 0.11 0.58 -0.75 4.49 4.71 1aolA1 SER 115 HB2 0.12 0.01 0.12 -0.04 3.95 4.16 1aolA1 SER 115 HB3 0.08 -0.05 0.06 -0.04 3.93 3.98 1aolA1 GLU 116 H 0.16 0.51 -0.35 -0.55 8.60 8.37 1aolA1 GLU 116 HA 0.24 0.21 0.96 -0.75 4.29 4.94 1aolA1 GLU 116 HB2 0.11 0.05 0.34 -0.04 2.09 2.56 1aolA1 GLU 116 HB3 0.12 0.08 0.31 -0.04 1.99 2.46 1aolA1 GLU 116 HG2 0.01 0.04 0.13 -0.04 2.34 2.49 1aolA1 GLU 116 HG3 0.07 -0.20 -0.41 -0.04 2.34 1.76 1aolA1 GLY 117 H 0.13 0.46 0.31 -0.55 8.43 8.79 1aolA1 GLY 117 HA2 0.06 0.07 0.46 -0.51 4.01 4.08 1aolA1 GLY 117 HA3 -0.07 0.29 0.83 -0.51 4.01 4.55 1aolA1 PHE 118 H -0.40 0.58 0.41 -0.55 8.34 8.37 1aolA1 PHE 118 HA 0.11 0.17 0.80 -0.75 4.62 4.95 1aolA1 PHE 118 HB2 -0.05 0.06 -0.07 -0.04 3.15 3.05 1aolA1 PHE 118 HB3 0.01 -0.03 -0.11 -0.04 3.06 2.89 1aolA1 PHE 118 HD2 -0.07 0.05 -0.24 -0.04 7.28 6.98 1aolA1 PHE 118 HE2 -0.16 0.00 -0.21 -0.04 7.38 6.98 1aolA1 PHE 118 HZ -0.18 -0.09 -0.50 -0.04 7.32 6.51 1aolA1 TYR 119 H -0.12 0.62 0.33 -0.55 8.29 8.57 1aolA1 TYR 119 HA -0.07 0.15 1.01 -0.75 4.56 4.90 1aolA1 TYR 119 HB2 0.15 0.02 0.06 -0.04 3.06 3.24 1aolA1 TYR 119 HB3 -0.09 -0.01 -0.19 -0.04 2.98 2.65 1aolA1 TYR 119 HD2 0.27 -0.04 -0.27 -0.04 7.15 7.07 1aolA1 TYR 119 HE2 0.33 0.04 -0.24 -0.04 6.85 6.94 1aolA1 VAL 120 H 0.21 0.65 0.31 -0.55 8.24 8.85 1aolA1 VAL 120 HA 0.22 0.39 1.08 -0.75 4.13 5.06 1aolA1 VAL 120 HB 0.10 -0.12 -0.13 -0.04 2.12 1.93 1aolA1 VAL 120 HG13 0.17 0.02 -0.25 -0.04 0.97 0.86 1aolA1 VAL 120 HG23 0.25 -0.02 -0.27 -0.04 0.95 0.87 1aolA1 CYS 121 H 0.31 0.58 0.30 -0.55 8.50 9.14 1aolA1 CYS 121 HA 0.25 0.10 1.09 -0.75 4.58 5.26 1aolA1 CYS 121 HB2 0.29 0.06 -0.12 -0.04 2.97 3.16 1aolA1 CYS 121 HB3 0.22 0.23 0.01 -0.04 2.97 3.39 1aolA1 PRO 122 HA -0.53 0.03 0.82 -0.51 4.44 4.26 1aolA1 PRO 122 HB2 -0.70 0.04 -0.01 -0.04 2.28 1.58 1aolA1 PRO 122 HB3 -0.20 -0.09 0.12 -0.04 2.02 1.81 1aolA1 PRO 122 HG2 0.10 0.07 0.18 -0.04 2.03 2.34 1aolA1 PRO 122 HG3 0.20 -0.04 0.12 -0.04 2.03 2.27 1aolA1 PRO 122 HD2 0.16 0.50 0.42 -0.04 3.68 4.72 1aolA1 PRO 122 HD3 0.13 -0.00 0.22 -0.04 3.65 3.96 1aolA1 GLY 123 H -0.79 0.52 0.31 -0.55 8.43 7.93 1aolA1 GLY 123 HA2 -1.72 0.19 0.53 -0.51 4.01 2.51 1aolA1 GLY 123 HA3 -0.86 -0.07 0.30 -0.51 4.01 2.87 1aolA1 SER 124 H -0.27 0.13 0.14 -0.55 8.46 7.91 1aolA1 SER 124 HA -0.16 0.09 0.20 -0.75 4.49 3.87 1aolA1 SER 124 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 1aolA1 SER 124 HB3 -0.04 0.00 0.14 -0.04 3.93 3.99 1aolA1 HIS 125 H -0.00 0.01 -0.33 -0.55 8.41 7.55 1aolA1 HIS 125 HA -0.10 0.16 0.84 -0.75 4.63 4.77 1aolA1 HIS 125 HB2 -0.22 -0.00 0.11 -0.04 3.26 3.10 1aolA1 HIS 125 HB3 -0.21 -0.02 0.07 -0.04 3.20 2.99 1aolA1 HIS 125 HD2 -0.90 0.00 -0.09 -0.04 6.97 5.94 1aolA1 HIS 125 HE1 -2.02 0.19 0.10 -0.04 7.75 5.98 1aolA1 ARG 126 H -0.38 0.55 -0.07 -0.55 8.46 8.00 1aolA1 ARG 126 HA -0.45 0.00 0.61 -0.75 4.34 3.75 1aolA1 ARG 126 HB2 -0.14 -0.10 0.03 -0.04 1.90 1.64 1aolA1 ARG 126 HB3 -0.16 0.09 0.04 -0.04 1.80 1.72 1aolA1 ARG 126 HG2 -0.22 0.03 -0.10 -0.04 1.67 1.33 1aolA1 ARG 126 HG3 -0.16 0.05 -0.21 -0.04 1.67 1.30 1aolA1 ARG 126 HD2 -0.06 -0.09 -0.27 -0.04 3.22 2.76 1aolA1 ARG 126 HD3 -0.14 0.28 -0.04 -0.04 3.22 3.29 1aolA1 PRO 127 HA -0.25 0.16 0.57 -0.51 4.44 4.42 1aolA1 PRO 127 HB2 -0.28 -0.08 0.14 -0.04 2.28 2.02 1aolA1 PRO 127 HB3 -0.40 0.09 0.14 -0.04 2.02 1.80 1aolA1 PRO 127 HG2 -0.44 -0.05 0.01 -0.04 2.03 1.51 1aolA1 PRO 127 HG3 -0.83 0.06 0.07 -0.04 2.03 1.29 1aolA1 PRO 127 HD2 -1.29 0.10 0.24 -0.04 3.68 2.69 1aolA1 PRO 127 HD3 -1.25 0.21 0.13 -0.04 3.65 2.69 1aolA1 ARG 128 H -0.16 0.17 0.11 -0.55 8.46 8.04 1aolA1 ARG 128 HA -0.09 0.07 0.42 -0.75 4.34 3.99 1aolA1 ARG 128 HB2 -0.07 0.01 0.17 -0.04 1.90 1.98 1aolA1 ARG 128 HB3 -0.08 0.04 0.16 -0.04 1.80 1.88 1aolA1 ARG 128 HG2 -0.12 -0.01 0.11 -0.04 1.67 1.61 1aolA1 ARG 128 HG3 -0.11 0.02 -0.07 -0.04 1.67 1.46 1aolA1 ARG 128 HD2 -0.07 0.02 0.01 -0.04 3.22 3.13 1aolA1 ARG 128 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.13 1aolA1 GLU 129 H -0.14 0.21 -0.87 -0.55 8.60 7.25 1aolA1 GLU 129 HA -0.03 0.05 0.50 -0.75 4.29 4.06 1aolA1 GLU 129 HB2 -0.05 0.11 -0.03 -0.04 2.09 2.08 1aolA1 GLU 129 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 1aolA1 GLU 129 HG2 -0.12 -0.15 -0.11 -0.04 2.34 1.92 1aolA1 GLU 129 HG3 -0.02 0.05 0.01 -0.04 2.34 2.33 1aolA1 ALA 130 H -0.07 0.19 -0.37 -0.55 8.40 7.61 1aolA1 ALA 130 HA -0.03 0.13 0.39 -0.75 4.34 4.08 1aolA1 ALA 130 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.32 1aolA1 LYS 131 H -0.04 0.29 -0.33 -0.55 8.42 7.79 1aolA1 LYS 131 HA -0.02 0.00 0.13 -0.75 4.32 3.67 1aolA1 LYS 131 HB2 -0.02 -0.01 0.01 -0.04 1.87 1.80 1aolA1 LYS 131 HB3 -0.03 0.01 0.13 -0.04 1.79 1.86 1aolA1 LYS 131 HG2 -0.03 0.00 0.07 -0.04 1.46 1.47 1aolA1 LYS 131 HG3 -0.03 -0.06 0.12 -0.04 1.46 1.45 1aolA1 LYS 131 HD2 -0.01 0.04 -0.19 -0.04 1.69 1.49 1aolA1 LYS 131 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.56 1aolA1 LYS 131 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1aolA1 LYS 131 HE3 -0.01 0.06 -0.01 -0.04 2.99 3.00 1aolA1 SER 132 H -0.01 0.02 -0.18 -0.55 8.46 7.75 1aolA1 SER 132 HA -0.02 0.08 0.42 -0.75 4.49 4.22 1aolA1 SER 132 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 1aolA1 SER 132 HB3 -0.02 0.08 0.05 -0.04 3.93 4.01 1aolA1 CYS 133 H 0.00 0.32 0.05 -0.55 8.50 8.32 1aolA1 CYS 133 HA 0.01 -0.12 0.10 -0.75 4.58 3.82 1aolA1 CYS 133 HB2 0.04 0.14 0.16 -0.04 2.97 3.26 1aolA1 CYS 133 HB3 0.09 0.25 0.09 -0.04 2.97 3.36 1aolA1 GLY 134 H 0.01 0.22 -0.30 -0.55 8.43 7.81 1aolA1 GLY 134 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.67 1aolA1 GLY 134 HA3 -0.04 0.09 0.48 -0.51 4.01 4.03 1aolA1 GLY 135 H -0.08 0.06 0.09 -0.55 8.43 7.95 1aolA1 GLY 135 HA2 0.05 0.27 0.72 -0.51 4.01 4.53 1aolA1 GLY 135 HA3 -0.08 0.03 0.36 -0.51 4.01 3.82 1aolA1 PRO 136 HA -0.71 0.08 0.33 -0.51 4.44 3.63 1aolA1 PRO 136 HB2 -0.16 0.04 0.04 -0.04 2.28 2.15 1aolA1 PRO 136 HB3 -0.18 0.08 0.08 -0.04 2.02 1.96 1aolA1 PRO 136 HG2 -0.08 0.10 0.07 -0.04 2.03 2.08 1aolA1 PRO 136 HG3 -0.19 0.07 0.04 -0.04 2.03 1.90 1aolA1 PRO 136 HD2 -0.12 0.11 0.19 -0.04 3.68 3.82 1aolA1 PRO 136 HD3 -0.03 0.16 0.20 -0.04 3.65 3.94 1aolA1 ASP 137 H -0.26 0.06 -0.30 -0.55 8.40 7.35 1aolA1 ASP 137 HA -0.37 0.12 0.41 -0.75 4.63 4.04 1aolA1 ASP 137 HB2 -0.19 0.07 0.03 -0.04 2.71 2.58 1aolA1 ASP 137 HB3 -0.15 0.00 0.07 -0.04 2.70 2.58 1aolA1 SER 138 H -0.38 0.23 -0.26 -0.55 8.46 7.50 1aolA1 SER 138 HA -0.41 0.25 0.69 -0.75 4.49 4.27 1aolA1 SER 138 HB2 -0.15 0.05 -0.04 -0.04 3.95 3.76 1aolA1 SER 138 HB3 -0.11 0.11 -0.09 -0.04 3.93 3.80 1aolA1 PHE 139 H -0.90 0.30 -0.64 -0.55 8.34 6.55 1aolA1 PHE 139 HA -0.27 -0.00 0.19 -0.75 4.62 3.78 1aolA1 PHE 139 HB2 0.01 0.11 -0.01 -0.04 3.15 3.21 1aolA1 PHE 139 HB3 0.01 -0.02 0.16 -0.04 3.06 3.17 1aolA1 PHE 139 HD2 -0.01 0.02 -0.22 -0.04 7.28 7.03 1aolA1 PHE 139 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 1aolA1 PHE 139 HZ 0.02 -0.07 0.04 -0.04 7.32 7.26 1aolA1 TYR 140 H -0.38 0.32 -0.47 -0.55 8.29 7.21 1aolA1 TYR 140 HA -0.02 0.15 -0.14 -0.75 4.56 3.80 1aolA1 TYR 140 HB2 0.07 0.09 -0.11 -0.04 3.06 3.07 1aolA1 TYR 140 HB3 0.01 0.14 -0.00 -0.04 2.98 3.09 1aolA1 TYR 140 HD2 0.00 0.18 -0.31 -0.04 7.15 6.98 1aolA1 TYR 140 HE2 -0.01 0.01 -0.17 -0.04 6.85 6.63 1aolA1 CYS 141 H 0.07 0.59 -0.67 -0.55 8.50 7.94 1aolA1 CYS 141 HA 0.14 0.07 0.84 -0.75 4.58 4.88 1aolA1 CYS 141 HB2 0.24 0.11 0.02 -0.04 2.97 3.31 1aolA1 CYS 141 HB3 0.33 -0.11 -0.04 -0.04 2.97 3.11 1aolA1 ALA 142 H 0.00 0.53 0.01 -0.55 8.40 8.40 1aolA1 ALA 142 HA -0.07 0.08 0.52 -0.75 4.34 4.11 1aolA1 ALA 142 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.31 1aolA1 SER 143 H -0.06 0.09 -0.17 -0.55 8.46 7.78 1aolA1 SER 143 HA -0.32 0.18 0.78 -0.75 4.49 4.38 1aolA1 SER 143 HB2 -0.04 -0.04 -0.11 -0.04 3.95 3.72 1aolA1 SER 143 HB3 -0.06 0.02 0.03 -0.04 3.93 3.88 1aolA1 TRP 144 H -0.34 0.12 0.10 -0.55 7.97 7.30 1aolA1 TRP 144 HA -0.08 0.07 0.54 -0.75 4.62 4.40 1aolA1 TRP 144 HB2 -0.14 -0.01 0.07 -0.04 3.23 3.11 1aolA1 TRP 144 HB3 -0.23 0.01 0.04 -0.04 3.23 3.01 1aolA1 TRP 144 HD1 -0.16 -0.01 0.03 -0.04 7.22 7.03 1aolA1 TRP 144 HE1 -0.12 0.00 -0.02 -0.04 10.20 10.03 1aolA1 TRP 144 HE3 -0.22 -0.06 -0.01 -0.04 7.59 7.26 1aolA1 TRP 144 HZ2 0.07 -0.02 -0.06 -0.04 7.44 7.39 1aolA1 TRP 144 HZ3 -1.34 0.02 -0.11 -0.04 7.13 5.66 1aolA1 TRP 144 HH2 -0.17 0.02 -0.10 -0.04 7.19 6.90 1aolA1 GLY 145 H 0.28 0.14 0.10 -0.55 8.43 8.41 1aolA1 GLY 145 HA2 0.13 0.04 0.37 -0.51 4.01 4.03 1aolA1 GLY 145 HA3 0.11 0.19 0.86 -0.51 4.01 4.66 1aolA1 CYS 146 H 0.14 0.36 -0.20 -0.55 8.50 8.26 1aolA1 CYS 146 HA 0.14 0.03 0.34 -0.75 4.58 4.34 1aolA1 CYS 146 HB2 0.14 0.04 0.15 -0.04 2.97 3.26 1aolA1 CYS 146 HB3 0.14 0.22 0.21 -0.04 2.97 3.50 1aolA1 GLU 147 H 0.26 -0.09 -0.13 -0.55 8.60 8.09 1aolA1 GLU 147 HA 0.26 0.16 0.50 -0.75 4.29 4.45 1aolA1 GLU 147 HB2 0.37 0.07 0.05 -0.04 2.09 2.53 1aolA1 GLU 147 HB3 0.53 -0.01 -0.06 -0.04 1.99 2.40 1aolA1 GLU 147 HG2 0.26 0.03 -0.13 -0.04 2.34 2.46 1aolA1 GLU 147 HG3 0.37 0.02 -0.05 -0.04 2.34 2.64 1aolA1 THR 148 H 0.14 0.51 0.47 -0.55 8.28 8.86 1aolA1 THR 148 HA 0.02 0.24 0.79 -0.75 4.39 4.68 1aolA1 THR 148 HB -0.21 -0.14 0.05 -0.04 4.32 3.98 1aolA1 THR 148 HG23 -0.10 0.03 -0.04 -0.04 1.22 1.07 1aolA1 THR 149 H 0.07 0.31 0.23 -0.55 8.28 8.34 1aolA1 THR 149 HA -0.09 0.46 0.78 -0.75 4.39 4.79 1aolA1 THR 149 HB -0.07 -0.04 0.02 -0.04 4.32 4.19 1aolA1 THR 149 HG23 -0.13 -0.01 0.31 -0.04 1.22 1.34 1aolA1 GLY 150 H -0.16 0.24 0.32 -0.55 8.43 8.28 1aolA1 GLY 150 HA2 -0.24 -0.04 0.26 -0.51 4.01 3.48 1aolA1 GLY 150 HA3 -0.24 0.16 0.95 -0.51 4.01 4.36 1aolA1 ARG 151 H -1.78 0.21 0.16 -0.55 8.46 6.50 1aolA1 ARG 151 HA -0.43 0.15 1.01 -0.75 4.34 4.31 1aolA1 ARG 151 HB2 -0.50 -0.14 0.19 -0.04 1.90 1.41 1aolA1 ARG 151 HB3 -0.77 0.00 0.36 -0.04 1.80 1.35 1aolA1 ARG 151 HG2 -0.25 0.01 0.10 -0.04 1.67 1.49 1aolA1 ARG 151 HG3 -0.23 -0.09 0.13 -0.04 1.67 1.44 1aolA1 ARG 151 HD2 -0.20 0.06 0.17 -0.04 3.22 3.22 1aolA1 ARG 151 HD3 -0.25 -0.03 0.14 -0.04 3.22 3.04 1aolA1 VAL 152 H -0.54 0.37 0.02 -0.55 8.24 7.54 1aolA1 VAL 152 HA -0.45 0.30 0.46 -0.75 4.13 3.69 1aolA1 VAL 152 HB -2.18 -0.10 0.02 -0.04 2.12 -0.19 1aolA1 VAL 152 HG13 -0.44 0.15 -0.14 -0.04 0.97 0.50 1aolA1 VAL 152 HG23 -1.58 -0.04 -0.22 -0.04 0.95 -0.93 1aolA1 TYR 153 H -0.38 0.30 0.13 -0.55 8.29 7.78 1aolA1 TYR 153 HA -0.16 0.07 0.05 -0.75 4.56 3.76 1aolA1 TYR 153 HB2 0.00 -0.04 0.10 -0.04 3.06 3.08 1aolA1 TYR 153 HB3 -0.02 0.19 0.17 -0.04 2.98 3.28 1aolA1 TYR 153 HD2 0.14 0.18 -0.10 -0.04 7.15 7.33 1aolA1 TYR 153 HE2 0.18 0.01 0.00 -0.04 6.85 7.00 1aolA1 TRP 154 H -0.59 0.08 -0.21 -0.55 7.97 6.70 1aolA1 TRP 154 HA -0.03 0.11 0.58 -0.75 4.62 4.53 1aolA1 TRP 154 HB2 -0.22 0.02 0.08 -0.04 3.23 3.07 1aolA1 TRP 154 HB3 -0.34 -0.03 0.05 -0.04 3.23 2.86 1aolA1 TRP 154 HD1 -0.23 0.02 -0.19 -0.04 7.22 6.78 1aolA1 TRP 154 HE1 -0.33 -0.02 -0.08 -0.04 10.20 9.72 1aolA1 TRP 154 HE3 -2.12 -0.05 -0.00 -0.04 7.59 5.38 1aolA1 TRP 154 HZ2 -1.06 0.00 -0.09 -0.04 7.44 6.25 1aolA1 TRP 154 HZ3 -1.23 0.07 -0.01 -0.04 7.13 5.92 1aolA1 TRP 154 HH2 -2.03 0.03 -0.06 -0.04 7.19 5.09 1aolA1 LYS 155 H -0.33 0.34 -0.53 -0.55 8.42 7.35 1aolA1 LYS 155 HA -0.28 0.08 0.33 -0.75 4.32 3.70 1aolA1 LYS 155 HB2 -0.05 -0.02 -0.25 -0.04 1.87 1.51 1aolA1 LYS 155 HB3 -0.08 -0.04 0.11 -0.04 1.79 1.74 1aolA1 LYS 155 HG2 -0.11 0.05 0.02 -0.04 1.46 1.38 1aolA1 LYS 155 HG3 -0.08 -0.09 0.03 -0.04 1.46 1.27 1aolA1 LYS 155 HD2 -0.27 0.11 0.17 -0.04 1.69 1.67 1aolA1 LYS 155 HD3 -0.16 -0.10 0.09 -0.04 1.68 1.46 1aolA1 LYS 155 HE2 -0.17 -0.07 0.12 -0.04 2.99 2.84 1aolA1 LYS 155 HE3 -0.13 -0.08 0.03 -0.04 2.99 2.77 1aolA1 PRO 156 HA 0.06 0.02 0.47 -0.51 4.44 4.48 1aolA1 PRO 156 HB2 0.06 0.08 -0.36 -0.04 2.28 2.03 1aolA1 PRO 156 HB3 0.19 -0.04 -0.04 -0.04 2.02 2.08 1aolA1 PRO 156 HG2 -0.13 -0.07 -0.21 -0.04 2.03 1.57 1aolA1 PRO 156 HG3 -0.17 -0.01 -0.13 -0.04 2.03 1.68 1aolA1 PRO 156 HD2 -0.44 0.10 0.02 -0.04 3.68 3.33 1aolA1 PRO 156 HD3 -0.84 -0.01 -0.22 -0.04 3.65 2.53 1aolA1 SER 157 H 0.01 0.17 0.28 -0.55 8.46 8.38 1aolA1 SER 157 HA -0.07 0.33 0.72 -0.75 4.49 4.71 1aolA1 SER 157 HB2 -0.05 -0.09 0.21 -0.04 3.95 3.97 1aolA1 SER 157 HB3 -0.05 0.11 -0.05 -0.04 3.93 3.89 1aolA1 SER 158 H -0.10 0.33 0.29 -0.55 8.46 8.44 1aolA1 SER 158 HA -0.03 0.10 0.70 -0.75 4.49 4.50 1aolA1 SER 158 HB2 -0.22 0.24 0.08 -0.04 3.95 4.01 1aolA1 SER 158 HB3 -0.34 0.10 0.06 -0.04 3.93 3.71 1aolA1 SER 159 H 0.07 0.17 0.20 -0.55 8.46 8.35 1aolA1 SER 159 HA 0.00 0.23 0.98 -0.75 4.49 4.95 1aolA1 SER 159 HB2 0.06 0.02 0.17 -0.04 3.95 4.16 1aolA1 SER 159 HB3 0.05 0.03 0.08 -0.04 3.93 4.05 1aolA1 TRP 160 H -0.24 -0.05 0.04 -0.55 7.97 7.18 1aolA1 TRP 160 HA 0.07 0.25 1.00 -0.75 4.62 5.18 1aolA1 TRP 160 HB2 0.03 0.05 0.05 -0.04 3.23 3.32 1aolA1 TRP 160 HB3 0.02 -0.01 -0.02 -0.04 3.23 3.17 1aolA1 TRP 160 HD1 0.00 -0.07 0.08 -0.04 7.22 7.20 1aolA1 TRP 160 HE1 -0.01 0.08 0.07 -0.04 10.20 10.30 1aolA1 TRP 160 HE3 -0.09 0.00 -0.24 -0.04 7.59 7.22 1aolA1 TRP 160 HZ2 -0.07 0.09 0.05 -0.04 7.44 7.48 1aolA1 TRP 160 HZ3 -0.43 0.04 -0.20 -0.04 7.13 6.51 1aolA1 TRP 160 HH2 -0.33 0.04 0.03 -0.04 7.19 6.89 1aolA1 ASP 161 H -1.01 -0.06 0.01 -0.55 8.40 6.79 1aolA1 ASP 161 HA -0.72 0.12 0.33 -0.75 4.63 3.61 1aolA1 ASP 161 HB2 -1.36 0.00 0.12 -0.04 2.71 1.44 1aolA1 ASP 161 HB3 -0.42 0.11 0.01 -0.04 2.70 2.36 1aolA1 TYR 162 H 0.10 0.12 0.13 -0.55 8.29 8.09 1aolA1 TYR 162 HA 0.12 0.02 0.34 -0.75 4.56 4.28 1aolA1 TYR 162 HB2 0.66 0.02 0.04 -0.04 3.06 3.74 1aolA1 TYR 162 HB3 0.65 0.02 0.11 -0.04 2.98 3.72 1aolA1 TYR 162 HD2 -0.26 0.03 -0.20 -0.04 7.15 6.68 1aolA1 TYR 162 HE2 -0.87 0.03 -0.05 -0.04 6.85 5.92 1aolA1 ILE 163 H -0.02 0.18 -0.11 -0.55 8.25 7.75 1aolA1 ILE 163 HA -0.20 0.27 1.07 -0.75 4.18 4.56 1aolA1 ILE 163 HB -0.50 0.16 -0.09 -0.04 1.89 1.42 1aolA1 ILE 163 HG12 -0.88 -0.16 -0.12 -0.04 1.49 0.29 1aolA1 ILE 163 HG13 -0.58 0.00 -0.32 -0.04 1.21 0.27 1aolA1 ILE 163 HG23 -0.50 -0.02 -0.33 -0.04 0.93 0.04 1aolA1 ILE 163 HD13 -1.49 0.01 -0.25 -0.04 0.88 -0.90 1aolA1 THR 164 H -0.24 0.59 0.26 -0.55 8.28 8.34 1aolA1 THR 164 HA -0.17 0.19 0.68 -0.75 4.39 4.33 1aolA1 THR 164 HB -0.14 0.06 0.08 -0.04 4.32 4.28 1aolA1 THR 164 HG23 -0.11 0.01 -0.03 -0.04 1.22 1.04 1aolA1 VAL 165 H -0.13 0.20 0.15 -0.55 8.24 7.92 1aolA1 VAL 165 HA -0.18 0.32 0.95 -0.75 4.13 4.47 1aolA1 VAL 165 HB 0.08 -0.07 -0.07 -0.04 2.12 2.02 1aolA1 VAL 165 HG13 -0.11 0.01 -0.16 -0.04 0.97 0.67 1aolA1 VAL 165 HG23 -0.19 -0.00 -0.35 -0.04 0.95 0.36 1aolA1 ASP 166 H -0.07 0.53 0.27 -0.55 8.40 8.59 1aolA1 ASP 166 HA -0.01 0.10 0.51 -0.75 4.63 4.47 1aolA1 ASP 166 HB2 -0.10 0.00 -0.22 -0.04 2.71 2.35 1aolA1 ASP 166 HB3 -0.08 0.04 -0.05 -0.04 2.70 2.57 1aolA1 ASN 167 H -0.01 0.16 0.14 -0.55 8.53 8.28 1aolA1 ASN 167 HA -0.01 0.16 0.74 -0.75 4.76 4.89 1aolA1 ASN 167 HB2 -0.10 -0.03 0.08 -0.04 2.88 2.79 1aolA1 ASN 167 HB3 0.03 0.07 0.04 -0.04 2.79 2.89 1aolA1 ASN 167 HD21 -0.26 0.41 -0.07 -0.04 7.03 7.06 1aolA1 ASN 167 HD22 -0.53 -0.06 0.04 -0.04 7.74 7.14 1aolA1 ASN 168 H -0.06 0.77 0.07 -0.55 8.53 8.77 1aolA1 ASN 168 HA -0.05 0.10 0.48 -0.75 4.76 4.54 1aolA1 ASN 168 HB2 -0.12 0.15 -0.68 -0.04 2.88 2.19 1aolA1 ASN 168 HB3 -0.05 -0.04 -0.21 -0.04 2.79 2.44 1aolA1 ASN 168 HD21 -0.00 -0.04 -0.10 -0.04 7.03 6.85 1aolA1 ASN 168 HD22 -0.01 -0.02 -0.21 -0.04 7.74 7.46 1aolA1 LEU 169 H 0.06 0.16 -0.05 -0.55 8.37 7.98 1aolA1 LEU 169 HA 0.04 0.19 0.93 -0.75 4.35 4.75 1aolA1 LEU 169 HB2 0.05 0.02 -0.01 -0.04 1.64 1.66 1aolA1 LEU 169 HB3 0.02 -0.04 0.02 -0.04 1.64 1.61 1aolA1 LEU 169 HG 0.02 -0.04 -0.24 -0.04 1.64 1.34 1aolA1 LEU 169 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 1aolA1 LEU 169 HD23 0.02 0.04 -0.09 -0.04 0.89 0.81 1aolA1 THR 170 H 0.03 0.07 0.12 -0.55 8.28 7.96 1aolA1 THR 170 HA 0.14 0.25 0.69 -0.75 4.39 4.72 1aolA1 THR 170 HB 0.01 -0.02 0.16 -0.04 4.32 4.43 1aolA1 THR 170 HG23 0.04 0.05 0.02 -0.04 1.22 1.29 1aolA1 THR 171 H -0.29 0.22 0.14 -0.55 8.28 7.81 1aolA1 THR 171 HA -0.26 0.15 0.43 -0.75 4.39 3.96 1aolA1 THR 171 HB -0.12 0.04 0.02 -0.04 4.32 4.22 1aolA1 THR 171 HG23 -0.41 0.04 0.01 -0.04 1.22 0.82 1aolA1 SER 172 H -0.06 0.10 -0.08 -0.55 8.46 7.88 1aolA1 SER 172 HA -0.02 0.10 0.32 -0.75 4.49 4.13 1aolA1 SER 172 HB2 -0.01 0.07 -0.01 -0.04 3.95 3.96 1aolA1 SER 172 HB3 -0.01 0.04 0.09 -0.04 3.93 4.00 1aolA1 GLN 173 H -0.02 0.04 -0.41 -0.55 8.47 7.53 1aolA1 GLN 173 HA 0.00 0.10 0.53 -0.75 4.36 4.24 1aolA1 GLN 173 HB2 0.01 0.04 0.12 -0.04 2.15 2.27 1aolA1 GLN 173 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1aolA1 GLN 173 HG2 0.01 0.06 0.01 -0.04 2.40 2.44 1aolA1 GLN 173 HG3 0.00 -0.12 -0.00 -0.04 2.39 2.24 1aolA1 GLN 173 HE21 0.01 0.07 0.03 -0.04 6.97 7.04 1aolA1 GLN 173 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1aolA1 ALA 174 H -0.03 0.35 -0.15 -0.55 8.40 8.02 1aolA1 ALA 174 HA 0.02 0.06 0.36 -0.75 4.34 4.02 1aolA1 ALA 174 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1aolA1 VAL 175 H -0.01 0.53 -0.13 -0.55 8.24 8.07 1aolA1 VAL 175 HA 0.02 0.01 0.22 -0.75 4.13 3.63 1aolA1 VAL 175 HB 0.00 0.06 0.13 -0.04 2.12 2.27 1aolA1 VAL 175 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 1aolA1 VAL 175 HG23 -0.01 0.07 0.01 -0.04 0.95 0.97 1aolA1 GLN 176 H 0.01 0.25 -0.14 -0.55 8.47 8.05 1aolA1 GLN 176 HA 0.02 0.06 0.32 -0.75 4.36 4.01 1aolA1 GLN 176 HB2 0.01 0.01 0.08 -0.04 2.15 2.22 1aolA1 GLN 176 HB3 0.01 0.07 0.02 -0.04 2.02 2.09 1aolA1 GLN 176 HG2 0.01 0.02 0.02 -0.04 2.40 2.41 1aolA1 GLN 176 HG3 0.01 -0.04 -0.01 -0.04 2.39 2.32 1aolA1 GLN 176 HE21 0.02 0.47 0.05 -0.04 6.97 7.46 1aolA1 GLN 176 HE22 0.01 -0.23 0.06 -0.04 7.69 7.49 1aolA1 VAL 177 H 0.02 0.27 -0.29 -0.55 8.24 7.69 1aolA1 VAL 177 HA 0.02 0.02 0.43 -0.75 4.13 3.85 1aolA1 VAL 177 HB 0.04 0.13 0.16 -0.04 2.12 2.40 1aolA1 VAL 177 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 1aolA1 VAL 177 HG23 0.03 0.01 0.05 -0.04 0.95 0.99 1aolA1 CYS 178 H 0.03 0.57 -0.05 -0.55 8.50 8.51 1aolA1 CYS 178 HA 0.02 0.17 0.35 -0.75 4.58 4.37 1aolA1 CYS 178 HB2 0.05 0.10 0.12 -0.04 2.97 3.20 1aolA1 CYS 178 HB3 0.05 0.02 0.06 -0.04 2.97 3.05 1aolA1 LYS 179 H 0.03 0.54 -0.08 -0.55 8.42 8.36 1aolA1 LYS 179 HA 0.06 -0.06 0.32 -0.75 4.32 3.90 1aolA1 LYS 179 HB2 0.03 0.06 0.09 -0.04 1.87 2.01 1aolA1 LYS 179 HB3 0.03 -0.05 -0.11 -0.04 1.79 1.62 1aolA1 LYS 179 HG2 0.07 -0.12 -0.06 -0.04 1.46 1.32 1aolA1 LYS 179 HG3 0.05 0.15 0.04 -0.04 1.46 1.66 1aolA1 LYS 179 HD2 0.03 -0.01 -0.12 -0.04 1.69 1.54 1aolA1 LYS 179 HD3 0.03 -0.08 -0.10 -0.04 1.68 1.49 1aolA1 LYS 179 HE2 0.05 0.19 -0.13 -0.04 2.99 3.06 1aolA1 LYS 179 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.93 1aolA1 ASP 180 H 0.01 0.40 -0.52 -0.55 8.40 7.74 1aolA1 ASP 180 HA 0.01 -0.02 0.70 -0.75 4.63 4.56 1aolA1 ASP 180 HB2 0.00 0.17 0.18 -0.04 2.71 3.01 1aolA1 ASP 180 HB3 -0.00 -0.04 0.17 -0.04 2.70 2.78 1aolA1 ASN 181 H -0.01 0.49 -0.43 -0.55 8.53 8.03 1aolA1 ASN 181 HA -0.08 0.03 0.30 -0.75 4.76 4.26 1aolA1 ASN 181 HB2 -0.02 -0.17 -0.28 -0.04 2.88 2.36 1aolA1 ASN 181 HB3 -0.07 0.10 0.15 -0.04 2.79 2.93 1aolA1 ASN 181 HD21 -0.08 0.35 -0.37 -0.04 7.03 6.89 1aolA1 ASN 181 HD22 -0.06 -0.09 -0.12 -0.04 7.74 7.43 1aolA1 LYS 182 H -0.05 0.33 -0.19 -0.55 8.42 7.96 1aolA1 LYS 182 HA -0.19 0.16 0.82 -0.75 4.32 4.36 1aolA1 LYS 182 HB2 0.00 0.10 -0.02 -0.04 1.87 1.91 1aolA1 LYS 182 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 1aolA1 LYS 182 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.40 1aolA1 LYS 182 HG3 -0.03 0.12 -0.22 -0.04 1.46 1.29 1aolA1 LYS 182 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1aolA1 LYS 182 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1aolA1 LYS 182 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1aolA1 LYS 182 HE3 -0.00 0.05 -0.00 -0.04 2.99 3.00 1aolA1 TRP 183 H -0.09 0.13 0.09 -0.55 7.97 7.55 1aolA1 TRP 183 HA -0.02 0.02 0.46 -0.75 4.62 4.33 1aolA1 TRP 183 HB2 0.01 0.04 0.11 -0.04 3.23 3.35 1aolA1 TRP 183 HB3 -0.02 -0.16 -0.01 -0.04 3.23 3.00 1aolA1 TRP 183 HD1 0.04 -0.01 0.05 -0.04 7.22 7.27 1aolA1 TRP 183 HE1 0.03 0.25 -0.00 -0.04 10.20 10.44 1aolA1 TRP 183 HE3 -0.03 -0.10 -0.01 -0.04 7.59 7.41 1aolA1 TRP 183 HZ2 0.00 0.19 -0.39 -0.04 7.44 7.21 1aolA1 TRP 183 HZ3 -0.03 0.09 -0.03 -0.04 7.13 7.12 1aolA1 TRP 183 HH2 -0.01 0.04 -0.14 -0.04 7.19 7.04 1aolA1 CYS 184 H 0.22 0.04 0.11 -0.55 8.50 8.33 1aolA1 CYS 184 HA 0.09 0.19 0.71 -0.75 4.58 4.81 1aolA1 CYS 184 HB2 0.05 0.00 0.13 -0.04 2.97 3.12 1aolA1 CYS 184 HB3 0.06 0.09 -0.50 -0.04 2.97 2.57 1aolA1 ASN 185 H 0.08 -0.01 -0.09 -0.55 8.53 7.96 1aolA1 ASN 185 HA 0.03 0.30 0.88 -0.75 4.76 5.22 1aolA1 ASN 185 HB2 -0.04 -0.21 0.14 -0.04 2.88 2.74 1aolA1 ASN 185 HB3 -0.04 0.07 0.08 -0.04 2.79 2.85 1aolA1 ASN 185 HD21 0.09 0.34 0.02 -0.04 7.03 7.44 1aolA1 ASN 185 HD22 0.08 0.02 -0.14 -0.04 7.74 7.66 1aolA1 PRO 186 HA -0.22 0.09 0.66 -0.51 4.44 4.47 1aolA1 PRO 186 HB2 -0.12 0.18 -0.13 -0.04 2.28 2.17 1aolA1 PRO 186 HB3 -0.07 0.03 -0.10 -0.04 2.02 1.84 1aolA1 PRO 186 HG2 -0.02 -0.15 -0.01 -0.04 2.03 1.81 1aolA1 PRO 186 HG3 0.00 0.09 -0.10 -0.04 2.03 1.97 1aolA1 PRO 186 HD2 0.02 0.21 -0.11 -0.04 3.68 3.76 1aolA1 PRO 186 HD3 0.02 0.04 -0.44 -0.04 3.65 3.23 1aolA1 LEU 187 H -0.36 0.69 0.21 -0.55 8.37 8.36 1aolA1 LEU 187 HA -0.23 0.20 0.82 -0.75 4.35 4.39 1aolA1 LEU 187 HB2 -0.50 0.06 -0.00 -0.04 1.64 1.15 1aolA1 LEU 187 HB3 -0.41 0.01 -0.05 -0.04 1.64 1.14 1aolA1 LEU 187 HG -0.48 -0.10 -0.12 -0.04 1.64 0.90 1aolA1 LEU 187 HD13 -0.68 -0.01 -0.19 -0.04 0.93 0.01 1aolA1 LEU 187 HD23 -0.67 0.00 -0.18 -0.04 0.89 0.00 1aolA1 ALA 188 H -0.16 0.66 0.05 -0.55 8.40 8.40 1aolA1 ALA 188 HA -0.22 0.23 0.64 -0.75 4.34 4.23 1aolA1 ALA 188 HB3 -0.11 -0.03 -0.14 -0.04 1.41 1.08 1aolA1 ILE 189 H -0.34 0.73 0.10 -0.55 8.25 8.19 1aolA1 ILE 189 HA -0.33 0.32 1.05 -0.75 4.18 4.46 1aolA1 ILE 189 HB -0.50 -0.08 0.15 -0.04 1.89 1.42 1aolA1 ILE 189 HG12 -0.43 0.00 -0.13 -0.04 1.49 0.89 1aolA1 ILE 189 HG13 -0.46 -0.03 -0.32 -0.04 1.21 0.36 1aolA1 ILE 189 HG23 -0.58 0.00 -0.20 -0.04 0.93 0.12 1aolA1 ILE 189 HD13 -0.54 -0.02 -0.17 -0.04 0.88 0.11 1aolA1 GLN 190 H -0.29 0.46 0.18 -0.55 8.47 8.27 1aolA1 GLN 190 HA -0.28 0.20 0.99 -0.75 4.36 4.52 1aolA1 GLN 190 HB2 -0.17 -0.05 0.04 -0.04 2.15 1.92 1aolA1 GLN 190 HB3 -0.12 0.13 -0.05 -0.04 2.02 1.94 1aolA1 GLN 190 HG2 -0.12 0.04 -0.02 -0.04 2.40 2.26 1aolA1 GLN 190 HG3 -0.15 -0.05 -0.31 -0.04 2.39 1.83 1aolA1 GLN 190 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.83 1aolA1 GLN 190 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 1aolA1 PHE 191 H -0.06 0.22 0.05 -0.55 8.34 8.01 1aolA1 PHE 191 HA -0.17 0.17 0.74 -0.75 4.62 4.62 1aolA1 PHE 191 HB2 -0.20 0.00 0.08 -0.04 3.15 2.99 1aolA1 PHE 191 HB3 -0.40 0.06 -0.03 -0.04 3.06 2.64 1aolA1 PHE 191 HD2 -0.23 0.07 -0.12 -0.04 7.28 6.96 1aolA1 PHE 191 HE2 -1.55 0.04 -0.10 -0.04 7.38 5.73 1aolA1 PHE 191 HZ -2.54 -0.04 -0.09 -0.04 7.32 4.60 1aolA1 THR 192 H 0.02 0.55 0.15 -0.55 8.28 8.44 1aolA1 THR 192 HA -0.06 0.15 0.62 -0.75 4.39 4.35 1aolA1 THR 192 HB -0.03 -0.06 0.03 -0.04 4.32 4.22 1aolA1 THR 192 HG23 -0.08 0.02 -0.32 -0.04 1.22 0.80 1aolA1 ASN 193 H -0.05 0.18 0.10 -0.55 8.53 8.21 1aolA1 ASN 193 HA -0.14 0.12 0.26 -0.75 4.76 4.24 1aolA1 ASN 193 HB2 -0.03 -0.01 0.09 -0.04 2.88 2.90 1aolA1 ASN 193 HB3 -0.04 0.04 0.01 -0.04 2.79 2.76 1aolA1 ASN 193 HD21 -0.02 0.01 0.01 -0.04 7.03 7.00 1aolA1 ASN 193 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 1aolA1 ALA 194 H 0.01 0.10 -0.20 -0.55 8.40 7.76 1aolA1 ALA 194 HA 0.02 0.08 0.42 -0.75 4.34 4.10 1aolA1 ALA 194 HB3 0.13 0.08 -0.04 -0.04 1.41 1.54 1aolA1 GLY 195 H 0.09 0.06 -0.31 -0.55 8.43 7.72 1aolA1 GLY 195 HA2 -0.04 -0.04 0.37 -0.51 4.01 3.79 1aolA1 GLY 195 HA3 0.31 0.20 0.40 -0.51 4.01 4.41 1aolA1 LYS 196 H -0.28 0.43 -0.31 -0.55 8.42 7.70 1aolA1 LYS 196 HA -1.77 0.03 0.36 -0.75 4.32 2.19 1aolA1 LYS 196 HB2 -0.41 0.08 0.01 -0.04 1.87 1.50 1aolA1 LYS 196 HB3 -0.71 -0.01 0.01 -0.04 1.79 1.04 1aolA1 LYS 196 HG2 -2.54 -0.05 -0.11 -0.04 1.46 -1.27 1aolA1 LYS 196 HG3 -0.69 0.19 -0.17 -0.04 1.46 0.76 1aolA1 LYS 196 HD2 -0.30 -0.08 -0.18 -0.04 1.69 1.08 1aolA1 LYS 196 HD3 -0.48 -0.00 -0.09 -0.04 1.68 1.06 1aolA1 LYS 196 HE2 -0.38 -0.03 -0.10 -0.04 2.99 2.44 1aolA1 LYS 196 HE3 -0.24 0.09 -0.23 -0.04 2.99 2.57 1aolA1 GLN 197 H -0.14 0.30 -0.58 -0.55 8.47 7.50 1aolA1 GLN 197 HA -0.05 0.10 0.74 -0.75 4.36 4.39 1aolA1 GLN 197 HB2 -0.06 0.20 0.14 -0.04 2.15 2.39 1aolA1 GLN 197 HB3 -0.05 -0.13 0.10 -0.04 2.02 1.90 1aolA1 GLN 197 HG2 -0.07 0.30 0.03 -0.04 2.40 2.63 1aolA1 GLN 197 HG3 -0.02 -0.11 0.01 -0.04 2.39 2.22 1aolA1 GLN 197 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1aolA1 GLN 197 HE22 -0.03 0.01 -0.13 -0.04 7.69 7.50 1aolA1 VAL 198 H -0.11 0.41 -0.10 -0.55 8.24 7.89 1aolA1 VAL 198 HA -0.23 0.12 0.83 -0.75 4.13 4.10 1aolA1 VAL 198 HB -0.47 -0.21 0.13 -0.04 2.12 1.53 1aolA1 VAL 198 HG13 -0.60 0.06 -0.03 -0.04 0.97 0.36 1aolA1 VAL 198 HG23 -1.20 0.03 -0.00 -0.04 0.95 -0.26 1aolA1 THR 199 H -0.25 0.11 0.21 -0.55 8.28 7.80 1aolA1 THR 199 HA -1.03 0.15 0.69 -0.75 4.39 3.45 1aolA1 THR 199 HB -0.33 0.08 0.05 -0.04 4.32 4.08 1aolA1 THR 199 HG23 -0.13 -0.01 -0.03 -0.04 1.22 1.00 1aolA1 SER 200 H -0.20 0.12 0.02 -0.55 8.46 7.85 1aolA1 SER 200 HA 0.05 0.13 0.55 -0.75 4.49 4.47 1aolA1 SER 200 HB2 0.02 0.03 0.15 -0.04 3.95 4.10 1aolA1 SER 200 HB3 -0.00 0.03 0.10 -0.04 3.93 4.02 1aolA1 TRP 201 H 0.39 0.19 -0.69 -0.55 7.97 7.32 1aolA1 TRP 201 HA 0.31 0.03 0.16 -0.75 4.62 4.37 1aolA1 TRP 201 HB2 0.70 0.06 -0.00 -0.04 3.23 3.94 1aolA1 TRP 201 HB3 0.54 -0.02 -0.01 -0.04 3.23 3.69 1aolA1 TRP 201 HD1 0.61 0.19 -0.02 -0.04 7.22 7.95 1aolA1 TRP 201 HE1 0.26 0.50 0.10 -0.04 10.20 11.01 1aolA1 TRP 201 HE3 0.63 -0.00 -0.09 -0.04 7.59 8.09 1aolA1 TRP 201 HZ2 0.34 0.01 0.01 -0.04 7.44 7.76 1aolA1 TRP 201 HZ3 0.65 -0.01 -0.03 -0.04 7.13 7.70 1aolA1 TRP 201 HH2 0.64 -0.05 -0.11 -0.04 7.19 7.63 1aolA1 THR 202 H 0.38 0.13 -0.37 -0.55 8.28 7.88 1aolA1 THR 202 HA 0.18 0.28 0.60 -0.75 4.39 4.69 1aolA1 THR 202 HB 0.10 0.02 0.05 -0.04 4.32 4.44 1aolA1 THR 202 HG23 0.29 0.01 -0.02 -0.04 1.22 1.46 1aolA1 THR 203 H 0.09 0.32 0.01 -0.55 8.28 8.14 1aolA1 THR 203 HA 0.06 0.10 0.87 -0.75 4.39 4.66 1aolA1 THR 203 HB 0.01 -0.02 0.12 -0.04 4.32 4.40 1aolA1 THR 203 HG23 0.04 -0.03 0.06 -0.04 1.22 1.24 1aolA1 GLY 204 H -0.05 0.13 -0.14 -0.55 8.43 7.83 1aolA1 GLY 204 HA2 0.21 0.13 0.53 -0.51 4.01 4.38 1aolA1 GLY 204 HA3 -0.01 0.13 0.61 -0.51 4.01 4.23 1aolA1 HIS 205 H 0.17 0.56 0.37 -0.55 8.41 8.96 1aolA1 HIS 205 HA -0.34 0.17 0.87 -0.75 4.63 4.57 1aolA1 HIS 205 HB2 -0.15 0.00 0.08 -0.04 3.26 3.16 1aolA1 HIS 205 HB3 -1.21 -0.03 0.08 -0.04 3.20 1.99 1aolA1 HIS 205 HD2 -1.26 -0.00 -0.19 -0.04 6.97 5.48 1aolA1 HIS 205 HE1 -0.08 -0.00 -0.04 -0.04 7.75 7.59 1aolA1 TYR 206 H -0.28 0.07 0.20 -0.55 8.29 7.72 1aolA1 TYR 206 HA 0.03 0.33 1.19 -0.75 4.56 5.35 1aolA1 TYR 206 HB2 -0.13 -0.19 0.08 -0.04 3.06 2.78 1aolA1 TYR 206 HB3 0.05 0.13 0.10 -0.04 2.98 3.21 1aolA1 TYR 206 HD2 0.03 -0.02 -0.23 -0.04 7.15 6.88 1aolA1 TYR 206 HE2 0.05 0.04 -0.17 -0.04 6.85 6.73 1aolA1 TRP 207 H -0.00 0.71 0.41 -0.55 7.97 8.54 1aolA1 TRP 207 HA -0.04 0.12 0.78 -0.75 4.62 4.72 1aolA1 TRP 207 HB2 -1.38 -0.04 -0.10 -0.04 3.23 1.67 1aolA1 TRP 207 HB3 -0.22 0.17 0.03 -0.04 3.23 3.17 1aolA1 TRP 207 HD1 -0.02 0.07 -0.59 -0.04 7.22 6.64 1aolA1 TRP 207 HE1 -0.04 -0.07 -0.07 -0.04 10.20 9.98 1aolA1 TRP 207 HE3 -0.25 0.07 -0.33 -0.04 7.59 7.04 1aolA1 TRP 207 HZ2 -0.05 -0.19 -0.03 -0.04 7.44 7.13 1aolA1 TRP 207 HZ3 0.29 0.05 -0.14 -0.04 7.13 7.29 1aolA1 TRP 207 HH2 0.51 0.02 -0.11 -0.04 7.19 7.58 1aolA1 GLY 208 H 0.38 0.71 0.34 -0.55 8.43 9.32 1aolA1 GLY 208 HA2 0.24 0.13 1.02 -0.51 4.01 4.89 1aolA1 GLY 208 HA3 0.31 0.36 0.42 -0.51 4.01 4.58 1aolA1 LEU 209 H 0.14 0.71 0.41 -0.55 8.37 9.08 1aolA1 LEU 209 HA 0.12 0.28 0.89 -0.75 4.35 4.88 1aolA1 LEU 209 HB2 0.26 -0.04 -0.17 -0.04 1.64 1.65 1aolA1 LEU 209 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.50 1aolA1 LEU 209 HG 0.04 0.05 -0.13 -0.04 1.64 1.56 1aolA1 LEU 209 HD13 -0.57 -0.02 -0.20 -0.04 0.93 0.10 1aolA1 LEU 209 HD23 -0.20 -0.00 -0.37 -0.04 0.89 0.27 1aolA1 ARG 210 H -0.19 0.52 0.30 -0.55 8.46 8.54 1aolA1 ARG 210 HA -0.10 0.25 0.98 -0.75 4.34 4.72 1aolA1 ARG 210 HB2 -0.94 -0.12 -0.02 -0.04 1.90 0.78 1aolA1 ARG 210 HB3 -0.09 0.19 -0.10 -0.04 1.80 1.76 1aolA1 ARG 210 HG2 0.01 -0.03 -0.32 -0.04 1.67 1.29 1aolA1 ARG 210 HG3 0.00 -0.03 -0.21 -0.04 1.67 1.39 1aolA1 ARG 210 HD2 0.17 -0.07 -0.06 -0.04 3.22 3.22 1aolA1 ARG 210 HD3 0.18 0.23 -0.05 -0.04 3.22 3.54 1aolA1 LEU 211 H 0.06 0.62 0.17 -0.55 8.37 8.67 1aolA1 LEU 211 HA 0.23 0.15 0.82 -0.75 4.35 4.79 1aolA1 LEU 211 HB2 0.04 -0.06 0.09 -0.04 1.64 1.68 1aolA1 LEU 211 HB3 0.14 0.01 -0.00 -0.04 1.64 1.75 1aolA1 LEU 211 HG 0.33 0.08 0.01 -0.04 1.64 2.02 1aolA1 LEU 211 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1aolA1 LEU 211 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.97 1aolA1 TYR 212 H 0.37 0.80 -0.02 -0.55 8.29 8.89 1aolA1 TYR 212 HA 0.45 0.07 0.73 -0.75 4.56 5.06 1aolA1 TYR 212 HB2 0.57 -0.02 -0.18 -0.04 3.06 3.39 1aolA1 TYR 212 HB3 0.23 0.16 -0.17 -0.04 2.98 3.15 1aolA1 TYR 212 HD2 0.42 0.14 -0.01 -0.04 7.15 7.66 1aolA1 TYR 212 HE2 0.38 -0.00 -0.01 -0.04 6.85 7.17 1aolA1 VAL 213 H 0.11 0.29 0.02 -0.55 8.24 8.11 1aolA1 VAL 213 HA -0.09 0.24 0.84 -0.75 4.13 4.36 1aolA1 VAL 213 HB -0.00 0.01 -0.20 -0.04 2.12 1.88 1aolA1 VAL 213 HG13 0.03 0.02 0.09 -0.04 0.97 1.07 1aolA1 VAL 213 HG23 0.03 0.00 -0.14 -0.04 0.95 0.80 1aolA1 SER 214 H -0.05 0.22 0.14 -0.55 8.46 8.23 1aolA1 SER 214 HA -0.01 0.06 0.34 -0.75 4.49 4.13 1aolA1 SER 214 HB2 -0.01 0.06 -0.06 -0.04 3.95 3.91 1aolA1 SER 214 HB3 0.00 0.04 0.16 -0.04 3.93 4.09 1aolA1 GLY 215 H -0.01 0.06 -0.28 -0.55 8.43 7.66 1aolA1 GLY 215 HA2 0.09 0.01 0.24 -0.51 4.01 3.84 1aolA1 GLY 215 HA3 0.04 0.06 0.46 -0.51 4.01 4.06 1aolA1 ARG 216 H 0.03 0.27 -0.14 -0.55 8.46 8.06 1aolA1 ARG 216 HA 0.03 0.20 0.89 -0.75 4.34 4.70 1aolA1 ARG 216 HB2 -0.04 -0.00 -0.01 -0.04 1.90 1.81 1aolA1 ARG 216 HB3 -0.04 -0.04 -0.08 -0.04 1.80 1.61 1aolA1 ARG 216 HG2 0.00 0.01 -0.10 -0.04 1.67 1.54 1aolA1 ARG 216 HG3 -0.00 0.20 -0.12 -0.04 1.67 1.71 1aolA1 ARG 216 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1aolA1 ARG 216 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 1aolA1 ASP 217 H 0.05 0.23 0.20 -0.55 8.40 8.33 1aolA1 ASP 217 HA 0.09 0.10 0.46 -0.75 4.63 4.53 1aolA1 ASP 217 HB2 0.19 0.07 -0.30 -0.04 2.71 2.63 1aolA1 ASP 217 HB3 0.27 0.04 0.09 -0.04 2.70 3.06 1aolA1 PRO 218 HA -0.27 0.05 0.52 -0.51 4.44 4.23 1aolA1 PRO 218 HB2 -1.45 0.03 0.02 -0.04 2.28 0.83 1aolA1 PRO 218 HB3 -1.01 -0.00 0.08 -0.04 2.02 1.05 1aolA1 PRO 218 HG2 -0.50 -0.02 0.11 -0.04 2.03 1.58 1aolA1 PRO 218 HG3 -0.77 0.05 0.05 -0.04 2.03 1.32 1aolA1 PRO 218 HD2 -0.11 0.02 0.19 -0.04 3.68 3.75 1aolA1 PRO 218 HD3 -0.20 0.08 -0.04 -0.04 3.65 3.44 1aolA1 GLY 219 H -0.54 0.11 0.27 -0.55 8.43 7.71 1aolA1 GLY 219 HA2 -0.12 0.18 1.08 -0.51 4.01 4.64 1aolA1 GLY 219 HA3 -1.24 0.09 0.46 -0.51 4.01 2.81 1aolA1 LEU 220 H -0.33 0.68 0.48 -0.55 8.37 8.65 1aolA1 LEU 220 HA 0.04 0.04 0.59 -0.75 4.35 4.27 1aolA1 LEU 220 HB2 -0.13 0.07 0.14 -0.04 1.64 1.68 1aolA1 LEU 220 HB3 -0.18 0.05 0.04 -0.04 1.64 1.51 1aolA1 LEU 220 HG -0.42 -0.03 -0.23 -0.04 1.64 0.92 1aolA1 LEU 220 HD13 -0.13 0.00 -0.35 -0.04 0.93 0.41 1aolA1 LEU 220 HD23 -1.20 0.01 -0.25 -0.04 0.89 -0.59 1aolA1 THR 221 H 0.11 0.16 0.28 -0.55 8.28 8.29 1aolA1 THR 221 HA 0.20 0.22 1.07 -0.75 4.39 5.13 1aolA1 THR 221 HB 0.21 0.11 0.17 -0.04 4.32 4.77 1aolA1 THR 221 HG23 0.06 -0.03 -0.08 -0.04 1.22 1.13 1aolA1 PHE 222 H 0.06 0.65 0.36 -0.55 8.34 8.86 1aolA1 PHE 222 HA 0.13 0.16 0.52 -0.75 4.62 4.68 1aolA1 PHE 222 HB2 0.03 0.13 0.15 -0.04 3.15 3.41 1aolA1 PHE 222 HB3 -0.04 -0.00 -0.15 -0.04 3.06 2.83 1aolA1 PHE 222 HD2 0.05 0.05 -0.37 -0.04 7.28 6.96 1aolA1 PHE 222 HE2 -0.15 0.02 -0.32 -0.04 7.38 6.89 1aolA1 PHE 222 HZ -0.32 -0.02 -0.25 -0.04 7.32 6.69 1aolA1 GLY 223 H 0.38 0.41 0.28 -0.55 8.43 8.95 1aolA1 GLY 223 HA2 0.15 0.24 1.13 -0.51 4.01 5.02 1aolA1 GLY 223 HA3 0.01 0.04 0.28 -0.51 4.01 3.83 1aolA1 ILE 224 H 0.28 0.64 0.36 -0.55 8.25 8.98 1aolA1 ILE 224 HA 0.36 0.34 0.97 -0.75 4.18 5.10 1aolA1 ILE 224 HB 0.88 -0.08 0.09 -0.04 1.89 2.73 1aolA1 ILE 224 HG12 0.11 0.05 -0.07 -0.04 1.49 1.54 1aolA1 ILE 224 HG13 0.43 -0.08 -0.53 -0.04 1.21 1.00 1aolA1 ILE 224 HG23 0.15 0.01 -0.11 -0.04 0.93 0.94 1aolA1 ILE 224 HD13 -0.29 -0.01 -0.18 -0.04 0.88 0.36 1aolA1 ARG 225 H 0.45 0.67 0.36 -0.55 8.46 9.39 1aolA1 ARG 225 HA 0.59 0.20 0.76 -0.75 4.34 5.14 1aolA1 ARG 225 HB2 0.20 0.16 0.03 -0.04 1.90 2.25 1aolA1 ARG 225 HB3 0.20 0.01 -0.14 -0.04 1.80 1.83 1aolA1 ARG 225 HG2 0.23 -0.04 -0.17 -0.04 1.67 1.66 1aolA1 ARG 225 HG3 0.19 -0.07 -0.19 -0.04 1.67 1.56 1aolA1 ARG 225 HD2 0.13 0.10 -0.11 -0.04 3.22 3.30 1aolA1 ARG 225 HD3 0.16 0.03 -0.17 -0.04 3.22 3.20 1aolA1 LEU 226 H 0.26 0.58 0.12 -0.55 8.37 8.78 1aolA1 LEU 226 HA -0.48 0.24 1.07 -0.75 4.35 4.42 1aolA1 LEU 226 HB2 -0.85 -0.02 -0.05 -0.04 1.64 0.68 1aolA1 LEU 226 HB3 0.04 -0.12 -0.23 -0.04 1.64 1.29 1aolA1 LEU 226 HG -0.29 0.02 -0.36 -0.04 1.64 0.97 1aolA1 LEU 226 HD13 -1.44 0.04 0.01 -0.04 0.93 -0.50 1aolA1 LEU 226 HD23 -0.64 -0.03 -0.09 -0.04 0.89 0.09 1aolA1 ARG 227 H -0.24 0.76 0.42 -0.55 8.46 8.85 1aolA1 ARG 227 HA -0.14 0.14 0.74 -0.75 4.34 4.33 1aolA1 ARG 227 HB2 -0.07 -0.05 0.07 -0.04 1.90 1.81 1aolA1 ARG 227 HB3 -0.10 -0.00 0.07 -0.04 1.80 1.73 1aolA1 ARG 227 HG2 0.01 -0.02 -0.37 -0.04 1.67 1.24 1aolA1 ARG 227 HG3 -0.00 -0.04 -0.09 -0.04 1.67 1.50 1aolA1 ARG 227 HD2 -0.06 -0.06 0.06 -0.04 3.22 3.12 1aolA1 ARG 227 HD3 -0.05 0.22 0.19 -0.04 3.22 3.54 1aolA1 TYR 228 H -0.45 0.29 0.21 -0.55 8.29 7.79 1aolA1 TYR 228 HA -0.18 0.39 0.82 -0.75 4.56 4.84 1aolA1 TYR 228 HB2 -0.40 -0.01 -0.00 -0.04 3.06 2.61 1aolA1 TYR 228 HB3 -0.43 0.03 0.01 -0.04 2.98 2.54 1aolA1 TYR 228 HD2 -0.65 -0.02 -0.26 -0.04 7.15 6.18 1aolA1 TYR 228 HE2 -0.24 0.00 -0.05 -0.04 6.85 6.52 1aolA1 GLN 229 H 0.07 0.54 0.30 -0.55 8.47 8.83 1aolA1 GLN 229 HA 0.03 0.11 0.52 -0.75 4.36 4.26 1aolA1 GLN 229 HB2 -0.00 0.01 0.17 -0.04 2.15 2.28 1aolA1 GLN 229 HB3 -0.04 0.06 0.10 -0.04 2.02 2.10 1aolA1 GLN 229 HG2 -0.01 0.07 0.08 -0.04 2.40 2.50 1aolA1 GLN 229 HG3 -0.01 0.04 0.01 -0.04 2.39 2.38 1aolA1 GLN 229 HE21 -0.04 -0.00 -0.08 -0.04 6.97 6.81 1aolA1 GLN 229 HE22 -0.05 0.00 -0.17 -0.04 7.69 7.44 1aolA1 ASN 230 H 0.10 0.12 0.11 -0.55 8.53 8.31 1aolA1 ASN 230 HA -0.01 0.13 0.58 -0.75 4.76 4.71 1aolA1 ASN 230 HB2 0.02 -0.01 -0.05 -0.04 2.88 2.80 1aolA1 ASN 230 HB3 -0.04 -0.04 -0.19 -0.04 2.79 2.48 1aolA1 ASN 230 HD21 0.12 0.02 -0.00 -0.04 7.03 7.13 1aolA1 ASN 230 HD22 0.06 -0.01 0.02 -0.04 7.74 7.76 1aolA1 LEU 231 H -0.14 0.35 0.21 -0.55 8.37 8.25 1aolA1 LEU 231 HA -0.06 0.14 0.76 -0.75 4.35 4.42 1aolA1 LEU 231 HB2 -0.14 0.13 -0.02 -0.04 1.64 1.56 1aolA1 LEU 231 HB3 -0.10 -0.02 -0.04 -0.04 1.64 1.44 1aolA1 LEU 231 HG -0.07 -0.01 -0.37 -0.04 1.64 1.15 1aolA1 LEU 231 HD13 -0.13 0.01 -0.35 -0.04 0.93 0.41 1aolA1 LEU 231 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.77 1aolA1 GLY 232 H -0.06 0.14 0.12 -0.55 8.43 8.08 1aolA1 GLY 232 HA2 -0.06 0.05 0.33 -0.51 4.01 3.82 1aolA1 GLY 232 HA3 -0.07 0.15 0.39 -0.51 4.01 3.96 1aolA1 PRO 233 HA -0.04 0.06 0.28 -0.51 4.44 4.24 1aolA1 PRO 233 HB2 -0.04 0.05 -0.01 -0.04 2.28 2.23 1aolA1 PRO 233 HB3 -0.03 0.02 0.10 -0.04 2.02 2.08 1aolA1 PRO 233 HG2 -0.04 0.07 0.09 -0.04 2.03 2.10 1aolA1 PRO 233 HG3 -0.04 0.02 0.10 -0.04 2.03 2.08 1aolA1 PRO 233 HD2 -0.07 0.18 0.23 -0.04 3.68 3.98 1aolA1 PRO 233 HD3 -0.06 0.07 0.27 -0.04 3.65 3.89 1aolA1 ARG 234 H -0.06 0.19 -0.45 -0.55 8.46 7.58 1aolA1 ARG 234 HA -0.03 0.14 0.67 -0.75 4.34 4.37 1aolA1 ARG 234 HB2 -0.07 0.00 -0.06 -0.04 1.90 1.73 1aolA1 ARG 234 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.75 1aolA1 ARG 234 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.58 1aolA1 ARG 234 HG3 -0.07 -0.00 -0.02 -0.04 1.67 1.53 1aolA1 ARG 234 HD2 -0.09 0.00 -0.00 -0.04 3.22 3.09 1aolA1 ARG 234 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1aolA1 VAL 235 H -0.04 0.52 -0.31 -0.55 8.24 7.86 1aolA1 VAL 235 HA -0.02 0.13 0.65 -0.75 4.13 4.13 1aolA1 VAL 235 HB -0.03 0.11 0.06 -0.04 2.12 2.22 1aolA1 VAL 235 HG13 -0.02 -0.05 -0.15 -0.04 0.97 0.71 1aolA1 VAL 235 HG23 -0.03 -0.03 -0.26 -0.04 0.95 0.59 1aolA1 PRO 236 HA -0.01 0.14 0.13 -0.51 4.44 4.19 1aolA1 PRO 236 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.27 1aolA1 PRO 236 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 1aolA1 PRO 236 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.01 1aolA1 PRO 236 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 1aolA1 PRO 236 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 1aolA1 PRO 236 HD3 -0.01 0.32 0.16 -0.04 3.65 4.09