============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 3 0.900 16.317 58.776 144.343 -99.200 -91.000 HIS 5 0.900 10.253 50.936 145.967 -99.200 -91.000 TYR 29 0.840 7.021 55.165 144.052 -99.200 -91.000 TYR 33 0.840 5.141 56.719 136.183 -99.200 -91.000 TRP 35 1.040 13.416 59.020 142.226 -99.200 -91.000 TRP6 35 1.020 12.398 57.676 143.905 -99.200 -91.000 HIS 59 0.900 9.920 35.183 139.298 -99.200 -91.000 PHE 61 1.000 9.097 46.722 131.519 -99.200 -91.000 PHE 70 1.000 -5.659 57.561 137.699 -99.200 -91.000 PHE 73 1.000 -1.770 63.511 138.736 -99.200 -91.000 PHE 88 1.000 1.663 62.160 129.806 -99.200 -91.000 PHE 124 1.000 16.171 40.734 122.618 -99.200 -91.000 PHE 131 1.000 3.712 41.992 126.260 -99.200 -91.000 PHE 135 1.000 -2.593 53.952 128.623 -99.200 -91.000 TYR 156 0.840 -6.859 52.870 112.343 -99.200 -91.000 HIS 157 0.900 -8.085 47.027 109.575 -99.200 -91.000 PHE 164 1.000 -11.009 52.154 118.446 -99.200 -91.000 PHE 169 1.000 -1.064 43.184 123.955 -99.200 -91.000 TYR 188 0.840 14.724 39.606 133.447 -99.200 -91.000 HIS 197 0.900 26.716 41.741 117.950 -99.200 -91.000 HIS 215 0.900 12.768 61.007 109.628 -99.200 -91.000 HIS 226 0.900 -3.036 66.991 120.640 -99.200 -91.000 PHE 231 1.000 -3.235 59.773 130.937 -99.200 -91.000 PHE 247 1.000 -11.359 51.420 144.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fduA1 SER 8 HA -0.16 -0.10 0.18 -0.75 4.49 3.66 3fduA1 LEU 9 H -0.31 0.04 0.09 -0.55 8.37 7.65 3fduA1 LEU 9 HA -0.26 0.14 0.74 -0.75 4.35 4.21 3fduA1 LEU 9 HB2 -0.16 0.01 0.09 -0.04 1.64 1.53 3fduA1 LEU 9 HB3 -0.23 -0.04 0.13 -0.04 1.64 1.46 3fduA1 LEU 9 HG -0.20 0.02 -0.22 -0.04 1.64 1.21 3fduA1 LEU 9 HD13 -0.10 0.01 0.05 -0.04 0.93 0.85 3fduA1 LEU 9 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.70 3fduA1 HIS 10 H -0.25 0.33 0.24 -0.55 8.41 8.19 3fduA1 HIS 10 HA -0.50 0.12 0.76 -0.75 4.63 4.25 3fduA1 HIS 10 HB2 -0.73 0.01 -0.05 -0.04 3.26 2.46 3fduA1 HIS 10 HB3 -1.82 -0.01 0.04 -0.04 3.20 1.37 3fduA1 HIS 10 HD2 -0.57 0.11 -0.18 -0.04 6.97 6.28 3fduA1 HIS 10 HE1 -0.23 -0.06 -0.05 -0.04 7.75 7.37 3fduA1 PRO 11 HA -0.12 0.08 0.56 -0.51 4.44 4.45 3fduA1 PRO 11 HB2 -0.67 0.01 0.06 -0.04 2.28 1.64 3fduA1 PRO 11 HB3 -0.19 0.04 0.13 -0.04 2.02 1.95 3fduA1 PRO 11 HG2 0.12 -0.01 0.03 -0.04 2.03 2.13 3fduA1 PRO 11 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 3fduA1 PRO 11 HD2 -0.47 0.10 0.21 -0.04 3.68 3.48 3fduA1 PRO 11 HD3 -0.16 0.16 0.17 -0.04 3.65 3.78 3fduA1 HIS 12 H 0.01 0.15 0.20 -0.55 8.41 8.22 3fduA1 HIS 12 HA 0.08 0.29 0.39 -0.75 4.63 4.63 3fduA1 HIS 12 HB2 0.26 0.23 -0.12 -0.04 3.26 3.59 3fduA1 HIS 12 HB3 0.11 -0.12 0.06 -0.04 3.20 3.21 3fduA1 HIS 12 HD2 0.09 0.25 0.23 -0.04 6.97 7.49 3fduA1 HIS 12 HE1 0.12 0.00 -0.02 -0.04 7.75 7.81 3fduA1 LEU 13 H 0.08 0.24 -0.37 -0.55 8.37 7.77 3fduA1 LEU 13 HA 0.07 0.16 0.70 -0.75 4.35 4.53 3fduA1 LEU 13 HB2 0.15 -0.00 -0.22 -0.04 1.64 1.52 3fduA1 LEU 13 HB3 0.11 0.05 -0.06 -0.04 1.64 1.70 3fduA1 LEU 13 HG 0.05 0.02 -0.32 -0.04 1.64 1.35 3fduA1 LEU 13 HD13 0.05 0.00 -0.17 -0.04 0.93 0.77 3fduA1 LEU 13 HD23 0.12 -0.00 -0.19 -0.04 0.89 0.78 3fduA1 ASN 14 H 0.03 0.61 0.27 -0.55 8.53 8.89 3fduA1 ASN 14 HA -0.00 0.16 0.86 -0.75 4.76 5.02 3fduA1 ASN 14 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 3fduA1 ASN 14 HB3 -0.01 0.04 -0.00 -0.04 2.79 2.79 3fduA1 ASN 14 HD21 0.02 -0.06 -0.05 -0.04 7.03 6.90 3fduA1 ASN 14 HD22 -0.00 0.11 -0.09 -0.04 7.74 7.72 3fduA1 ALA 15 H -0.01 0.22 0.22 -0.55 8.40 8.28 3fduA1 ALA 15 HA -0.00 0.38 1.10 -0.75 4.34 5.07 3fduA1 ALA 15 HB3 -0.00 0.00 -0.02 -0.04 1.41 1.34 3fduA1 ASN 16 H -0.01 0.58 0.32 -0.55 8.53 8.87 3fduA1 ASN 16 HA -0.01 0.12 0.78 -0.75 4.76 4.89 3fduA1 ASN 16 HB2 -0.01 0.01 -0.06 -0.04 2.88 2.78 3fduA1 ASN 16 HB3 -0.01 -0.01 0.11 -0.04 2.79 2.84 3fduA1 ASN 16 HD21 -0.00 -0.02 -0.19 -0.04 7.03 6.78 3fduA1 ASN 16 HD22 -0.01 -0.00 -0.18 -0.04 7.74 7.51 3fduA1 LEU 17 H -0.01 0.22 0.12 -0.55 8.37 8.16 3fduA1 LEU 17 HA -0.00 0.40 0.98 -0.75 4.35 4.97 3fduA1 LEU 17 HB2 -0.00 0.03 -0.10 -0.04 1.64 1.53 3fduA1 LEU 17 HB3 -0.00 -0.04 0.09 -0.04 1.64 1.65 3fduA1 LEU 17 HG -0.00 -0.09 -0.28 -0.04 1.64 1.23 3fduA1 LEU 17 HD13 0.00 0.08 -0.30 -0.04 0.93 0.67 3fduA1 LEU 17 HD23 -0.00 0.00 -0.16 -0.04 0.89 0.69 3fduA1 GLU 18 H 0.00 0.69 0.17 -0.55 8.60 8.91 3fduA1 GLU 18 HA -0.00 0.08 0.67 -0.75 4.29 4.28 3fduA1 GLU 18 HB2 -0.00 0.06 0.02 -0.04 2.09 2.14 3fduA1 GLU 18 HB3 -0.00 0.00 -0.06 -0.04 1.99 1.89 3fduA1 GLU 18 HG2 0.00 0.01 -0.21 -0.04 2.34 2.10 3fduA1 GLU 18 HG3 0.00 -0.03 -0.10 -0.04 2.34 2.18 3fduA1 GLY 19 H 0.00 0.16 0.13 -0.55 8.43 8.18 3fduA1 GLY 19 HA2 0.00 0.05 0.34 -0.51 4.01 3.90 3fduA1 GLY 19 HA3 0.00 0.07 0.39 -0.51 4.01 3.96 3fduA1 GLY 20 H 0.00 0.04 -0.24 -0.55 8.43 7.70 3fduA1 GLY 20 HA2 0.00 0.41 0.40 -0.51 4.01 4.32 3fduA1 GLY 20 HA3 0.00 0.12 0.48 -0.51 4.01 4.10 3fduA1 VAL 21 H 0.01 0.46 -0.50 -0.55 8.24 7.66 3fduA1 VAL 21 HA 0.01 0.23 1.02 -0.75 4.13 4.64 3fduA1 VAL 21 HB 0.01 0.03 0.13 -0.04 2.12 2.25 3fduA1 VAL 21 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 3fduA1 VAL 21 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 3fduA1 LEU 22 H 0.01 0.77 0.37 -0.55 8.37 8.97 3fduA1 LEU 22 HA 0.00 0.22 1.03 -0.75 4.35 4.85 3fduA1 LEU 22 HB2 0.01 -0.04 0.03 -0.04 1.64 1.59 3fduA1 LEU 22 HB3 0.01 0.08 0.22 -0.04 1.64 1.91 3fduA1 LEU 22 HG 0.01 -0.05 -0.34 -0.04 1.64 1.21 3fduA1 LEU 22 HD13 0.00 0.03 -0.10 -0.04 0.93 0.82 3fduA1 LEU 22 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 3fduA1 THR 23 H -0.00 0.71 0.37 -0.55 8.28 8.82 3fduA1 THR 23 HA -0.01 0.23 1.05 -0.75 4.39 4.91 3fduA1 THR 23 HB -0.02 -0.07 0.13 -0.04 4.32 4.31 3fduA1 THR 23 HG23 -0.06 -0.02 -0.20 -0.04 1.22 0.90 3fduA1 LEU 24 H -0.00 0.94 0.42 -0.55 8.37 9.18 3fduA1 LEU 24 HA 0.01 0.25 1.01 -0.75 4.35 4.87 3fduA1 LEU 24 HB2 0.03 -0.00 0.21 -0.04 1.64 1.83 3fduA1 LEU 24 HB3 0.03 -0.05 -0.00 -0.04 1.64 1.58 3fduA1 LEU 24 HG 0.02 0.00 -0.23 -0.04 1.64 1.39 3fduA1 LEU 24 HD13 0.04 0.01 -0.14 -0.04 0.93 0.79 3fduA1 LEU 24 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 3fduA1 ALA 25 H 0.00 0.65 0.24 -0.55 8.40 8.75 3fduA1 ALA 25 HA -0.01 0.43 1.16 -0.75 4.34 5.16 3fduA1 ALA 25 HB3 -0.05 -0.02 -0.21 -0.04 1.41 1.09 3fduA1 ILE 26 H 0.03 0.65 0.40 -0.55 8.25 8.79 3fduA1 ILE 26 HA 0.03 0.21 0.69 -0.75 4.18 4.35 3fduA1 ILE 26 HB -0.02 0.02 0.24 -0.04 1.89 2.09 3fduA1 ILE 26 HG12 -0.03 0.01 0.02 -0.04 1.49 1.44 3fduA1 ILE 26 HG13 0.03 0.09 0.07 -0.04 1.21 1.36 3fduA1 ILE 26 HG23 -0.09 -0.02 0.01 -0.04 0.93 0.80 3fduA1 ILE 26 HD13 -0.19 -0.00 -0.05 -0.04 0.88 0.60 3fduA1 ASN 27 H 0.07 0.61 0.06 -0.55 8.53 8.72 3fduA1 ASN 27 HA 0.03 0.06 0.89 -0.75 4.76 4.99 3fduA1 ASN 27 HB2 0.04 0.13 -0.25 -0.04 2.88 2.76 3fduA1 ASN 27 HB3 0.10 -0.09 0.09 -0.04 2.79 2.84 3fduA1 ASN 27 HD21 0.04 0.02 -0.00 -0.04 7.03 7.04 3fduA1 ASN 27 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 3fduA1 ARG 28 H -0.01 0.18 -0.11 -0.55 8.46 7.96 3fduA1 ARG 28 HA -0.06 0.24 0.80 -0.75 4.34 4.56 3fduA1 ARG 28 HB2 -0.24 0.12 -0.05 -0.04 1.90 1.69 3fduA1 ARG 28 HB3 -0.14 -0.08 0.17 -0.04 1.80 1.71 3fduA1 ARG 28 HG2 -0.23 -0.17 0.03 -0.04 1.67 1.26 3fduA1 ARG 28 HG3 -1.09 0.08 0.08 -0.04 1.67 0.70 3fduA1 ARG 28 HD2 -0.12 0.04 0.02 -0.04 3.22 3.13 3fduA1 ARG 28 HD3 -0.11 0.05 0.03 -0.04 3.22 3.15 3fduA1 PRO 29 HA 0.01 0.01 0.40 -0.51 4.44 4.35 3fduA1 PRO 29 HB2 0.03 0.11 -0.02 -0.04 2.28 2.35 3fduA1 PRO 29 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 3fduA1 PRO 29 HG2 0.03 0.04 0.06 -0.04 2.03 2.13 3fduA1 PRO 29 HG3 0.03 0.12 0.03 -0.04 2.03 2.17 3fduA1 PRO 29 HD2 0.06 0.26 -0.09 -0.04 3.68 3.86 3fduA1 PRO 29 HD3 0.03 0.08 -0.10 -0.04 3.65 3.63 3fduA1 GLU 30 H 0.00 0.16 -0.18 -0.55 8.60 8.04 3fduA1 GLU 30 HA 0.01 0.10 0.32 -0.75 4.29 3.96 3fduA1 ALA 31 H -0.04 0.24 -0.59 -0.55 8.40 7.46 3fduA1 ALA 31 HA -0.02 0.29 0.93 -0.75 4.34 4.78 3fduA1 ALA 31 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 3fduA1 LYS 32 H -0.01 0.58 -0.08 -0.55 8.42 8.35 3fduA1 LYS 32 HA -0.01 -0.00 0.29 -0.75 4.32 3.85 3fduA1 LYS 32 HB2 -0.03 0.12 0.03 -0.04 1.87 1.95 3fduA1 LYS 32 HB3 -0.02 -0.07 0.18 -0.04 1.79 1.84 3fduA1 LYS 32 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 3fduA1 LYS 32 HG3 -0.00 0.07 -0.06 -0.04 1.46 1.43 3fduA1 LYS 32 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 3fduA1 LYS 32 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 3fduA1 LYS 32 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 3fduA1 LYS 32 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 3fduA1 ASN 33 H -0.05 0.50 -0.24 -0.55 8.53 8.19 3fduA1 ASN 33 HA -0.09 -0.01 0.22 -0.75 4.76 4.12 3fduA1 ASN 33 HB2 -0.06 0.06 -0.75 -0.04 2.88 2.08 3fduA1 ASN 33 HB3 -0.14 0.15 0.17 -0.04 2.79 2.94 3fduA1 ASN 33 HD21 0.02 -0.00 0.09 -0.04 7.03 7.10 3fduA1 ASN 33 HD22 0.01 0.42 0.02 -0.04 7.74 8.16 3fduA1 ALA 34 H -0.07 0.40 -0.46 -0.55 8.40 7.72 3fduA1 ALA 34 HA -0.12 0.09 0.57 -0.75 4.34 4.13 3fduA1 ALA 34 HB3 -0.04 -0.01 -0.06 -0.04 1.41 1.25 3fduA1 LEU 35 H -0.20 0.56 0.25 -0.55 8.37 8.44 3fduA1 LEU 35 HA -0.40 0.17 0.76 -0.75 4.35 4.12 3fduA1 LEU 35 HB2 -0.86 -0.09 0.02 -0.04 1.64 0.67 3fduA1 LEU 35 HB3 -1.24 -0.01 -0.04 -0.04 1.64 0.31 3fduA1 LEU 35 HG -0.33 0.05 -0.01 -0.04 1.64 1.32 3fduA1 LEU 35 HD13 -0.33 -0.01 -0.08 -0.04 0.93 0.47 3fduA1 LEU 35 HD23 -0.34 0.03 -0.14 -0.04 0.89 0.39 3fduA1 TYR 36 H -0.67 0.19 0.19 -0.55 8.29 7.44 3fduA1 TYR 36 HA -0.07 0.18 0.90 -0.75 4.56 4.82 3fduA1 TYR 36 HB2 -0.07 -0.01 0.13 -0.04 3.06 3.07 3fduA1 TYR 36 HB3 -0.08 0.04 0.04 -0.04 2.98 2.95 3fduA1 TYR 36 HD2 -0.17 -0.03 -0.05 -0.04 7.15 6.87 3fduA1 TYR 36 HE2 -0.15 0.06 -0.02 -0.04 6.85 6.70 3fduA1 GLY 37 H 0.13 0.21 0.14 -0.55 8.43 8.37 3fduA1 GLY 37 HA2 0.12 0.06 0.32 -0.51 4.01 4.01 3fduA1 GLY 37 HA3 0.04 0.13 0.37 -0.51 4.01 4.04 3fduA1 GLU 38 H -0.10 0.10 -0.07 -0.55 8.60 7.99 3fduA1 GLU 38 HA -0.48 0.12 0.41 -0.75 4.29 3.60 3fduA1 GLU 38 HB2 -0.33 -0.04 0.09 -0.04 2.09 1.77 3fduA1 GLU 38 HB3 -1.23 0.09 0.01 -0.04 1.99 0.81 3fduA1 GLU 38 HG2 -0.16 0.02 0.01 -0.04 2.34 2.17 3fduA1 GLU 38 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.25 3fduA1 LEU 39 H -1.08 0.12 -0.20 -0.55 8.37 6.67 3fduA1 LEU 39 HA -0.70 0.13 0.50 -0.75 4.35 3.53 3fduA1 LEU 39 HB2 -1.30 0.00 0.09 -0.04 1.64 0.39 3fduA1 LEU 39 HB3 -1.10 -0.06 0.17 -0.04 1.64 0.61 3fduA1 LEU 39 HG -0.36 -0.00 -0.15 -0.04 1.64 1.09 3fduA1 LEU 39 HD13 0.15 0.03 -0.03 -0.04 0.93 1.05 3fduA1 LEU 39 HD23 -0.28 -0.01 0.01 -0.04 0.89 0.57 3fduA1 TYR 40 H -0.45 0.42 -0.13 -0.55 8.29 7.58 3fduA1 TYR 40 HA -0.19 0.03 0.38 -0.75 4.56 4.02 3fduA1 TYR 40 HB2 -0.23 0.21 0.02 -0.04 3.06 3.02 3fduA1 TYR 40 HB3 -0.18 0.05 -0.20 -0.04 2.98 2.61 3fduA1 TYR 40 HD2 -0.20 0.03 -0.20 -0.04 7.15 6.74 3fduA1 TYR 40 HE2 -0.18 -0.03 -0.14 -0.04 6.85 6.47 3fduA1 LEU 41 H -0.22 0.30 -0.29 -0.55 8.37 7.61 3fduA1 LEU 41 HA -0.02 0.03 0.39 -0.75 4.35 4.00 3fduA1 LEU 41 HB2 -0.27 0.11 0.11 -0.04 1.64 1.54 3fduA1 LEU 41 HB3 -0.02 0.01 0.00 -0.04 1.64 1.59 3fduA1 LEU 41 HG -0.12 0.14 0.09 -0.04 1.64 1.70 3fduA1 LEU 41 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 3fduA1 LEU 41 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.77 3fduA1 TRP 42 H -0.35 0.50 -0.04 -0.55 7.97 7.54 3fduA1 TRP 42 HA -0.04 0.06 0.51 -0.75 4.62 4.39 3fduA1 TRP 42 HB2 -0.11 0.02 0.10 -0.04 3.23 3.20 3fduA1 TRP 42 HB3 -0.01 0.04 -0.03 -0.04 3.23 3.18 3fduA1 TRP 42 HD1 -0.22 -0.03 -0.08 -0.04 7.22 6.86 3fduA1 TRP 42 HE1 -0.37 -0.03 -0.03 -0.04 10.20 9.72 3fduA1 TRP 42 HE3 -0.09 0.05 -0.06 -0.04 7.59 7.45 3fduA1 TRP 42 HZ2 -0.07 -0.01 -0.03 -0.04 7.44 7.29 3fduA1 TRP 42 HZ3 0.15 0.03 -0.06 -0.04 7.13 7.21 3fduA1 TRP 42 HH2 0.14 -0.04 -0.03 -0.04 7.19 7.23 3fduA1 ILE 43 H 0.07 0.60 -0.15 -0.55 8.25 8.23 3fduA1 ILE 43 HA 0.09 0.05 0.48 -0.75 4.18 4.06 3fduA1 ILE 43 HB 0.01 0.05 0.08 -0.04 1.89 2.00 3fduA1 ILE 43 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.42 3fduA1 ILE 43 HG13 0.02 0.11 0.02 -0.04 1.21 1.32 3fduA1 ILE 43 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 3fduA1 ILE 43 HD13 -0.11 -0.04 -0.10 -0.04 0.88 0.60 3fduA1 ALA 44 H 0.05 0.57 -0.11 -0.55 8.40 8.36 3fduA1 ALA 44 HA 0.04 0.03 0.43 -0.75 4.34 4.09 3fduA1 ALA 44 HB3 0.03 0.00 -0.02 -0.04 1.41 1.37 3fduA1 LYS 45 H 0.10 0.66 -0.16 -0.55 8.42 8.47 3fduA1 LYS 45 HA 0.06 -0.00 0.39 -0.75 4.32 4.02 3fduA1 LYS 45 HB2 0.14 0.09 0.04 -0.04 1.87 2.11 3fduA1 LYS 45 HB3 0.09 -0.06 0.04 -0.04 1.79 1.82 3fduA1 LYS 45 HG2 0.15 0.59 0.15 -0.04 1.46 2.31 3fduA1 LYS 45 HG3 0.16 -0.07 -0.02 -0.04 1.46 1.49 3fduA1 LYS 45 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.67 3fduA1 LYS 45 HD3 0.07 -0.07 -0.11 -0.04 1.68 1.52 3fduA1 LYS 45 HE2 0.09 -0.04 -0.06 -0.04 2.99 2.94 3fduA1 LYS 45 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.93 3fduA1 ALA 46 H 0.10 0.51 -0.19 -0.55 8.40 8.27 3fduA1 ALA 46 HA 0.05 0.02 0.51 -0.75 4.34 4.16 3fduA1 ALA 46 HB3 0.06 0.03 0.04 -0.04 1.41 1.49 3fduA1 LEU 47 H 0.05 0.52 -0.19 -0.55 8.37 8.21 3fduA1 LEU 47 HA 0.03 0.02 0.53 -0.75 4.35 4.18 3fduA1 LEU 47 HB2 0.03 0.12 0.06 -0.04 1.64 1.81 3fduA1 LEU 47 HB3 0.03 0.06 -0.12 -0.04 1.64 1.57 3fduA1 LEU 47 HG 0.04 0.15 0.01 -0.04 1.64 1.80 3fduA1 LEU 47 HD13 0.04 -0.03 -0.13 -0.04 0.93 0.77 3fduA1 LEU 47 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 3fduA1 ASP 48 H 0.04 0.48 -0.14 -0.55 8.40 8.24 3fduA1 ASP 48 HA 0.02 0.04 0.40 -0.75 4.63 4.35 3fduA1 ASP 48 HB2 0.04 0.11 0.21 -0.04 2.71 3.02 3fduA1 ASP 48 HB3 0.03 -0.06 0.00 -0.04 2.70 2.63 3fduA1 GLU 49 H 0.03 0.73 -0.02 -0.55 8.60 8.80 3fduA1 GLU 49 HA 0.02 -0.00 0.47 -0.75 4.29 4.02 3fduA1 GLU 49 HB2 0.03 0.08 0.12 -0.04 2.09 2.28 3fduA1 GLU 49 HB3 0.02 -0.07 -0.02 -0.04 1.99 1.88 3fduA1 GLU 49 HG2 0.02 -0.07 0.00 -0.04 2.34 2.26 3fduA1 GLU 49 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 3fduA1 ALA 50 H 0.02 0.66 -0.19 -0.55 8.40 8.35 3fduA1 ALA 50 HA 0.01 -0.06 0.48 -0.75 4.34 4.01 3fduA1 ALA 50 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 3fduA1 ASP 51 H 0.02 0.44 -0.37 -0.55 8.40 7.94 3fduA1 ASP 51 HA 0.01 0.04 0.35 -0.75 4.63 4.28 3fduA1 ASP 51 HB2 0.02 0.14 0.16 -0.04 2.71 2.99 3fduA1 ASP 51 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 3fduA1 GLN 52 H 0.01 0.29 -0.33 -0.55 8.47 7.89 3fduA1 GLN 52 HA 0.01 0.08 0.69 -0.75 4.36 4.39 3fduA1 GLN 52 HB2 0.01 0.08 0.08 -0.04 2.15 2.27 3fduA1 GLN 52 HB3 0.01 -0.11 0.09 -0.04 2.02 1.97 3fduA1 GLN 52 HG2 0.01 0.23 0.02 -0.04 2.40 2.62 3fduA1 GLN 52 HG3 0.01 -0.09 -0.01 -0.04 2.39 2.26 3fduA1 GLN 52 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.85 3fduA1 GLN 52 HE22 0.01 0.04 -0.07 -0.04 7.69 7.63 3fduA1 ASN 53 H 0.01 0.39 -0.29 -0.55 8.53 8.10 3fduA1 ASN 53 HA 0.00 -0.03 0.60 -0.75 4.76 4.58 3fduA1 ASN 53 HB2 0.01 0.11 0.05 -0.04 2.88 3.00 3fduA1 ASN 53 HB3 0.01 0.11 0.21 -0.04 2.79 3.07 3fduA1 ASN 53 HD21 -0.00 -0.05 -0.08 -0.04 7.03 6.86 3fduA1 ASN 53 HD22 0.00 0.06 -0.08 -0.04 7.74 7.68 3fduA1 LYS 54 H 0.00 0.12 0.22 -0.55 8.42 8.20 3fduA1 LYS 54 HA 0.00 0.22 0.23 -0.75 4.32 4.02 3fduA1 ASP 55 H 0.00 -0.01 -0.24 -0.55 8.40 7.61 3fduA1 ASP 55 HA 0.00 0.15 0.75 -0.75 4.63 4.78 3fduA1 ASP 55 HB2 0.00 0.01 -0.07 -0.04 2.71 2.61 3fduA1 ASP 55 HB3 0.00 -0.07 0.08 -0.04 2.70 2.67 3fduA1 VAL 56 H 0.00 0.58 -0.32 -0.55 8.24 7.96 3fduA1 VAL 56 HA 0.00 0.03 0.81 -0.75 4.13 4.22 3fduA1 VAL 56 HB 0.01 0.35 0.19 -0.04 2.12 2.63 3fduA1 VAL 56 HG13 0.01 -0.03 -0.24 -0.04 0.97 0.67 3fduA1 VAL 56 HG23 0.01 -0.08 -0.09 -0.04 0.95 0.74 3fduA1 ARG 57 H 0.00 0.63 0.36 -0.55 8.46 8.90 3fduA1 ARG 57 HA 0.00 0.20 0.98 -0.75 4.34 4.77 3fduA1 ARG 57 HB2 0.00 0.02 0.14 -0.04 1.90 2.02 3fduA1 ARG 57 HB3 -0.00 -0.00 0.04 -0.04 1.80 1.80 3fduA1 ARG 57 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.60 3fduA1 ARG 57 HG3 0.00 -0.02 -0.34 -0.04 1.67 1.27 3fduA1 ARG 57 HD2 -0.00 -0.07 -0.01 -0.04 3.22 3.10 3fduA1 ARG 57 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.18 3fduA1 VAL 58 H 0.01 0.39 0.35 -0.55 8.24 8.44 3fduA1 VAL 58 HA 0.01 0.27 0.81 -0.75 4.13 4.47 3fduA1 VAL 58 HB 0.02 -0.09 0.08 -0.04 2.12 2.08 3fduA1 VAL 58 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 3fduA1 VAL 58 HG23 0.01 0.01 -0.19 -0.04 0.95 0.73 3fduA1 VAL 59 H 0.02 0.68 0.27 -0.55 8.24 8.66 3fduA1 VAL 59 HA 0.02 0.25 1.22 -0.75 4.13 4.86 3fduA1 VAL 59 HB 0.02 0.02 0.12 -0.04 2.12 2.25 3fduA1 VAL 59 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 3fduA1 VAL 59 HG23 0.02 0.00 -0.14 -0.04 0.95 0.79 3fduA1 VAL 60 H 0.01 0.83 0.42 -0.55 8.24 8.95 3fduA1 VAL 60 HA 0.02 0.31 1.08 -0.75 4.13 4.78 3fduA1 VAL 60 HB -0.00 -0.05 0.12 -0.04 2.12 2.15 3fduA1 VAL 60 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.63 3fduA1 VAL 60 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 3fduA1 LEU 61 H 0.01 0.70 0.39 -0.55 8.37 8.93 3fduA1 LEU 61 HA 0.04 0.28 1.04 -0.75 4.35 4.95 3fduA1 LEU 61 HB2 0.06 0.01 -0.01 -0.04 1.64 1.67 3fduA1 LEU 61 HB3 0.07 0.02 0.14 -0.04 1.64 1.83 3fduA1 LEU 61 HG 0.32 -0.04 -0.22 -0.04 1.64 1.65 3fduA1 LEU 61 HD13 0.08 0.03 0.01 -0.04 0.93 1.01 3fduA1 LEU 61 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.90 3fduA1 ARG 62 H 0.04 0.69 0.45 -0.55 8.46 9.08 3fduA1 ARG 62 HA 0.02 0.09 0.68 -0.75 4.34 4.39 3fduA1 ARG 62 HB2 -0.28 0.00 0.22 -0.04 1.90 1.80 3fduA1 ARG 62 HB3 -0.16 -0.08 0.01 -0.04 1.80 1.53 3fduA1 ARG 62 HG2 -0.19 -0.03 -0.24 -0.04 1.67 1.17 3fduA1 ARG 62 HG3 -0.31 0.12 -0.25 -0.04 1.67 1.19 3fduA1 ARG 62 HD2 -1.96 0.04 -0.08 -0.04 3.22 1.18 3fduA1 ARG 62 HD3 -0.51 -0.09 -0.13 -0.04 3.22 2.45 3fduA1 GLY 63 H 0.25 0.12 0.24 -0.55 8.43 8.50 3fduA1 GLY 63 HA2 0.09 0.09 1.01 -0.51 4.01 4.68 3fduA1 GLY 63 HA3 0.16 0.30 0.52 -0.51 4.01 4.48 3fduA1 ALA 64 H 0.02 0.59 0.25 -0.55 8.40 8.72 3fduA1 ALA 64 HA -0.06 0.11 0.45 -0.75 4.34 4.09 3fduA1 ALA 64 HB3 0.01 -0.03 -0.02 -0.04 1.41 1.33 3fduA1 GLU 65 H 0.07 0.03 -0.21 -0.55 8.60 7.94 3fduA1 GLU 65 HA -0.03 0.27 0.87 -0.75 4.29 4.65 3fduA1 GLU 65 HB2 -0.04 -0.05 0.07 -0.04 2.09 2.03 3fduA1 GLU 65 HB3 -0.31 -0.16 0.21 -0.04 1.99 1.69 3fduA1 GLU 65 HG2 -0.05 0.15 -0.39 -0.04 2.34 2.01 3fduA1 GLU 65 HG3 -0.05 -0.02 -0.07 -0.04 2.34 2.16 3fduA1 HIS 66 H -0.09 0.11 0.10 -0.55 8.41 7.98 3fduA1 HIS 66 HA 0.01 0.16 0.32 -0.75 4.63 4.36 3fduA1 HIS 66 HB2 0.01 0.01 0.04 -0.04 3.26 3.27 3fduA1 HIS 66 HB3 -0.01 0.00 0.11 -0.04 3.20 3.26 3fduA1 HIS 66 HD2 0.01 0.01 0.03 -0.04 6.97 6.97 3fduA1 HIS 66 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.70 3fduA1 ASP 67 H 0.10 0.06 -0.23 -0.55 8.40 7.79 3fduA1 ASP 67 HA 0.07 0.28 0.70 -0.75 4.63 4.93 3fduA1 ASP 67 HB2 0.04 -0.09 -0.13 -0.04 2.71 2.48 3fduA1 ASP 67 HB3 0.02 0.11 -0.08 -0.04 2.70 2.71 3fduA1 PHE 68 H 0.15 0.48 0.18 -0.55 8.34 8.60 3fduA1 PHE 68 HA 0.02 -0.01 0.92 -0.75 4.62 4.80 3fduA1 PHE 68 HB2 0.01 -0.12 0.18 -0.04 3.15 3.18 3fduA1 PHE 68 HB3 -0.04 0.12 0.29 -0.04 3.06 3.39 3fduA1 PHE 68 HD2 0.01 -0.08 0.05 -0.04 7.28 7.22 3fduA1 PHE 68 HE2 0.02 0.07 -0.12 -0.04 7.38 7.31 3fduA1 PHE 68 HZ 0.02 0.03 -0.13 -0.04 7.32 7.20 3fduA1 THR 69 H -0.04 0.52 0.30 -0.55 8.28 8.51 3fduA1 THR 69 HA -0.17 0.15 0.33 -0.75 4.39 3.95 3fduA1 THR 69 HB -0.50 0.23 0.08 -0.04 4.32 4.09 3fduA1 THR 69 HG23 -0.55 -0.05 -0.05 -0.04 1.22 0.53 3fduA1 ALA 70 H -0.11 0.44 -0.09 -0.55 8.40 8.09 3fduA1 ALA 70 HA -0.07 0.03 0.54 -0.75 4.34 4.08 3fduA1 ALA 70 HB3 -0.06 0.00 0.08 -0.04 1.41 1.40 3fduA1 GLY 71 H -0.13 0.00 -0.43 -0.55 8.43 7.32 3fduA1 GLY 71 HA2 -0.06 0.00 0.34 -0.51 4.01 3.78 3fduA1 GLY 71 HA3 -0.06 0.18 0.71 -0.51 4.01 4.33 3fduA1 ASN 72 H -0.00 0.07 0.14 -0.55 8.53 8.19 3fduA1 ASN 72 HA 0.06 0.09 0.50 -0.75 4.76 4.65 3fduA1 ASN 72 HB2 0.02 -0.08 0.14 -0.04 2.88 2.92 3fduA1 ASN 72 HB3 -0.09 0.04 0.06 -0.04 2.79 2.77 3fduA1 ASN 72 HD21 0.19 0.01 -0.04 -0.04 7.03 7.15 3fduA1 ASN 72 HD22 -0.31 0.03 -0.07 -0.04 7.74 7.35 3fduA1 ASP 73 H 0.00 0.65 0.25 -0.55 8.40 8.75 3fduA1 ASP 73 HA 0.00 0.07 0.44 -0.75 4.63 4.39 3fduA1 ASP 73 HB2 0.03 0.07 -0.32 -0.04 2.71 2.45 3fduA1 ASP 73 HB3 0.08 -0.08 0.07 -0.04 2.70 2.72 3fduA1 MET 74 H 0.02 0.18 0.18 -0.55 8.47 8.30 3fduA1 MET 74 HA 0.10 0.12 0.15 -0.75 4.52 4.14 3fduA1 MET 74 HB2 -0.01 0.07 0.11 -0.04 2.15 2.27 3fduA1 MET 74 HB3 -0.00 0.01 0.06 -0.04 2.03 2.06 3fduA1 MET 74 HG2 -0.11 0.06 -0.01 -0.04 2.63 2.53 3fduA1 MET 74 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 3fduA1 MET 74 HE3 -0.14 -0.01 -0.11 -0.04 2.10 1.80 3fduA1 LYS 75 H 0.04 0.05 -0.07 -0.55 8.42 7.89 3fduA1 LYS 75 HA 0.05 0.18 0.44 -0.75 4.32 4.24 3fduA1 LYS 75 HB2 0.03 -0.08 0.10 -0.04 1.87 1.88 3fduA1 LYS 75 HB3 0.03 0.04 -0.06 -0.04 1.79 1.75 3fduA1 LYS 75 HG2 0.05 0.06 0.01 -0.04 1.46 1.54 3fduA1 LYS 75 HG3 0.07 0.05 0.03 -0.04 1.46 1.57 3fduA1 LYS 75 HD2 0.03 -0.07 0.02 -0.04 1.69 1.64 3fduA1 LYS 75 HD3 0.02 0.01 0.00 -0.04 1.68 1.68 3fduA1 LYS 75 HE2 0.06 0.05 -0.00 -0.04 2.99 3.05 3fduA1 LYS 75 HE3 0.08 0.02 -0.00 -0.04 2.99 3.05 3fduA1 ASP 76 H 0.06 0.02 -0.22 -0.55 8.40 7.71 3fduA1 ASP 76 HA 0.08 0.07 0.44 -0.75 4.63 4.45 3fduA1 ASP 76 HB2 0.08 -0.07 0.11 -0.04 2.71 2.79 3fduA1 ASP 76 HB3 0.12 0.22 0.12 -0.04 2.70 3.12 3fduA1 PHE 77 H 0.22 0.57 -0.18 -0.55 8.34 8.40 3fduA1 PHE 77 HA 0.06 -0.03 0.33 -0.75 4.62 4.22 3fduA1 PHE 77 HB2 0.01 -0.03 -0.02 -0.04 3.15 3.07 3fduA1 PHE 77 HB3 -0.01 0.14 0.07 -0.04 3.06 3.22 3fduA1 PHE 77 HD2 -0.02 -0.02 -0.05 -0.04 7.28 7.15 3fduA1 PHE 77 HE2 0.02 0.04 -0.03 -0.04 7.38 7.37 3fduA1 PHE 77 HZ -0.03 0.09 -0.03 -0.04 7.32 7.30 3fduA1 MET 78 H 0.07 0.45 -0.28 -0.55 8.47 8.16 3fduA1 MET 78 HA -0.22 0.08 0.56 -0.75 4.52 4.19 3fduA1 MET 78 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 3fduA1 MET 78 HB3 -0.01 0.01 0.04 -0.04 2.03 2.03 3fduA1 MET 78 HG2 -0.08 -0.01 -0.01 -0.04 2.63 2.50 3fduA1 MET 78 HG3 0.01 0.10 0.04 -0.04 2.56 2.68 3fduA1 MET 78 HE3 -0.73 -0.01 -0.03 -0.04 2.10 1.29 3fduA1 GLY 79 H 0.03 0.34 -0.09 -0.55 8.43 8.17 3fduA1 GLY 79 HA2 -0.00 0.07 0.48 -0.51 4.01 4.04 3fduA1 GLY 79 HA3 0.03 -0.02 0.30 -0.51 4.01 3.81 3fduA1 PHE 80 H 0.13 0.47 -0.20 -0.55 8.34 8.18 3fduA1 PHE 80 HA -0.04 0.08 0.32 -0.75 4.62 4.23 3fduA1 PHE 80 HB2 0.02 -0.06 0.07 -0.04 3.15 3.14 3fduA1 PHE 80 HB3 -0.10 0.12 0.11 -0.04 3.06 3.15 3fduA1 PHE 80 HD2 0.00 0.05 -0.10 -0.04 7.28 7.19 3fduA1 PHE 80 HE2 0.07 0.03 0.03 -0.04 7.38 7.47 3fduA1 PHE 80 HZ 0.07 0.05 0.07 -0.04 7.32 7.47 3fduA1 VAL 81 H -0.20 0.50 -0.12 -0.55 8.24 7.86 3fduA1 VAL 81 HA -0.13 0.04 0.31 -0.75 4.13 3.60 3fduA1 VAL 81 HB -0.29 0.03 0.14 -0.04 2.12 1.97 3fduA1 VAL 81 HG13 -0.12 0.04 -0.17 -0.04 0.97 0.68 3fduA1 VAL 81 HG23 -0.75 0.03 0.06 -0.04 0.95 0.25 3fduA1 GLN 82 H -0.10 0.28 -0.42 -0.55 8.47 7.68 3fduA1 GLN 82 HA -0.08 0.09 0.64 -0.75 4.36 4.25 3fduA1 GLN 82 HB2 -0.05 0.08 0.08 -0.04 2.15 2.22 3fduA1 GLN 82 HB3 -0.04 -0.08 0.11 -0.04 2.02 1.97 3fduA1 GLN 82 HG2 -0.04 -0.04 0.00 -0.04 2.40 2.28 3fduA1 GLN 82 HG3 -0.06 0.07 0.02 -0.04 2.39 2.37 3fduA1 GLN 82 HE21 0.01 -0.09 -0.09 -0.04 6.97 6.76 3fduA1 GLN 82 HE22 -0.02 0.36 -0.11 -0.04 7.69 7.87 3fduA1 ASN 83 H -0.18 0.33 -0.53 -0.55 8.53 7.60 3fduA1 ASN 83 HA -0.12 0.10 0.70 -0.75 4.76 4.68 3fduA1 ASN 83 HB2 -0.07 -0.01 -0.17 -0.04 2.88 2.59 3fduA1 ASN 83 HB3 -0.11 -0.05 0.12 -0.04 2.79 2.71 3fduA1 ASN 83 HD21 -0.04 -0.06 -0.00 -0.04 7.03 6.89 3fduA1 ASN 83 HD22 -0.04 -0.04 -0.00 -0.04 7.74 7.62 3fduA1 PRO 84 HA -1.17 -0.01 0.39 -0.51 4.44 3.15 3fduA1 PRO 84 HB2 -0.20 0.07 -0.12 -0.04 2.28 1.99 3fduA1 PRO 84 HB3 -0.28 0.01 0.03 -0.04 2.02 1.74 3fduA1 PRO 84 HG2 -0.13 -0.07 0.00 -0.04 2.03 1.79 3fduA1 PRO 84 HG3 -0.12 0.08 0.03 -0.04 2.03 1.98 3fduA1 PRO 84 HD2 -0.14 0.05 -0.10 -0.04 3.68 3.45 3fduA1 PRO 84 HD3 -0.19 0.37 -0.24 -0.04 3.65 3.56 3fduA1 ASN 85 H -0.89 0.03 0.16 -0.55 8.53 7.29 3fduA1 ASN 85 HA -0.07 -0.02 0.53 -0.75 4.76 4.44 3fduA1 ASN 85 HB2 0.22 -0.01 0.15 -0.04 2.88 3.20 3fduA1 ASN 85 HB3 0.24 0.01 0.10 -0.04 2.79 3.11 3fduA1 ASN 85 HD21 0.08 0.04 -0.08 -0.04 7.03 7.03 3fduA1 ASN 85 HD22 0.18 -0.03 0.02 -0.04 7.74 7.87 3fduA1 ALA 86 H -0.03 0.04 0.19 -0.55 8.40 8.05 3fduA1 ALA 86 HA -0.03 0.23 0.69 -0.75 4.34 4.48 3fduA1 ALA 86 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3fduA1 GLY 87 H 0.01 -0.09 -0.08 -0.55 8.43 7.72 3fduA1 GLY 87 HA2 0.00 0.08 0.42 -0.51 4.01 4.01 3fduA1 GLY 87 HA3 0.02 0.01 0.25 -0.51 4.01 3.78 3fduA1 PRO 88 HA -0.01 0.08 0.35 -0.51 4.44 4.35 3fduA1 PRO 88 HB2 -0.01 -0.06 0.03 -0.04 2.28 2.19 3fduA1 PRO 88 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 3fduA1 PRO 88 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 3fduA1 PRO 88 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 3fduA1 PRO 88 HD2 0.01 0.09 0.13 -0.04 3.68 3.87 3fduA1 PRO 88 HD3 0.00 0.14 0.16 -0.04 3.65 3.92 3fduA1 ALA 89 H -0.04 0.16 0.15 -0.55 8.40 8.13 3fduA1 ALA 89 HA -0.00 0.14 0.29 -0.75 4.34 4.02 3fduA1 ALA 89 HB3 -0.12 0.05 -0.06 -0.04 1.41 1.24 3fduA1 GLY 90 H -0.11 0.07 -0.27 -0.55 8.43 7.58 3fduA1 GLY 90 HA2 -0.28 0.03 0.27 -0.51 4.01 3.53 3fduA1 GLY 90 HA3 -0.11 0.03 0.22 -0.51 4.01 3.64 3fduA1 GLN 91 H -0.01 0.49 -0.60 -0.55 8.47 7.81 3fduA1 GLN 91 HA 0.03 0.16 0.75 -0.75 4.36 4.54 3fduA1 GLN 91 HB2 0.02 0.09 -0.03 -0.04 2.15 2.20 3fduA1 GLN 91 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 3fduA1 GLN 91 HG2 -0.00 -0.11 -0.22 -0.04 2.40 2.02 3fduA1 GLN 91 HG3 0.01 -0.01 -0.05 -0.04 2.39 2.30 3fduA1 GLN 91 HE21 0.01 0.03 -0.12 -0.04 6.97 6.85 3fduA1 GLN 91 HE22 -0.00 -0.08 -0.24 -0.04 7.69 7.32 3fduA1 VAL 92 H 0.10 0.44 -0.17 -0.55 8.24 8.07 3fduA1 VAL 92 HA 0.09 0.10 0.55 -0.75 4.13 4.12 3fduA1 VAL 92 HB 0.35 0.05 0.16 -0.04 2.12 2.63 3fduA1 VAL 92 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.86 3fduA1 VAL 92 HG23 0.22 0.02 -0.00 -0.04 0.95 1.15 3fduA1 PRO 93 HA -0.11 0.08 0.11 -0.51 4.44 4.01 3fduA1 PRO 93 HB2 -0.25 -0.05 0.13 -0.04 2.28 2.07 3fduA1 PRO 93 HB3 -0.07 0.12 0.12 -0.04 2.02 2.15 3fduA1 PRO 93 HG2 -0.03 -0.09 0.10 -0.04 2.03 1.97 3fduA1 PRO 93 HG3 -0.03 0.10 0.09 -0.04 2.03 2.15 3fduA1 PRO 93 HD2 -0.14 0.07 0.17 -0.04 3.68 3.74 3fduA1 PRO 93 HD3 0.03 0.18 0.27 -0.04 3.65 4.09 3fduA1 PRO 94 HA -0.85 0.04 0.37 -0.51 4.44 3.49 3fduA1 PRO 94 HB2 -1.21 0.05 -0.09 -0.04 2.28 0.99 3fduA1 PRO 94 HB3 -0.92 -0.03 0.05 -0.04 2.02 1.08 3fduA1 PRO 94 HG2 -0.85 0.09 -0.01 -0.04 2.03 1.22 3fduA1 PRO 94 HG3 -1.11 -0.00 0.01 -0.04 2.03 0.89 3fduA1 PRO 94 HD2 -0.51 0.12 -0.31 -0.04 3.68 2.94 3fduA1 PRO 94 HD3 -0.69 0.07 0.07 -0.04 3.65 3.06 3fduA1 PHE 95 H -0.56 0.36 -0.16 -0.55 8.34 7.43 3fduA1 PHE 95 HA -0.17 -0.06 0.61 -0.75 4.62 4.24 3fduA1 PHE 95 HB2 -0.14 0.23 -0.03 -0.04 3.15 3.17 3fduA1 PHE 95 HB3 -0.13 -0.03 0.03 -0.04 3.06 2.90 3fduA1 PHE 95 HD2 -0.20 0.03 0.05 -0.04 7.28 7.11 3fduA1 PHE 95 HE2 -0.34 -0.02 0.02 -0.04 7.38 6.99 3fduA1 PHE 95 HZ -1.13 0.04 -0.01 -0.04 7.32 6.17 3fduA1 VAL 96 H -0.04 0.32 -0.36 -0.55 8.24 7.61 3fduA1 VAL 96 HA 0.01 0.09 0.41 -0.75 4.13 3.89 3fduA1 VAL 96 HB -0.04 0.07 0.01 -0.04 2.12 2.12 3fduA1 VAL 96 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 3fduA1 VAL 96 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 3fduA1 LEU 97 H -0.09 0.43 -0.12 -0.55 8.37 8.04 3fduA1 LEU 97 HA 0.01 0.04 0.43 -0.75 4.35 4.07 3fduA1 LEU 97 HB2 0.04 0.07 0.09 -0.04 1.64 1.80 3fduA1 LEU 97 HB3 -0.04 0.04 0.15 -0.04 1.64 1.74 3fduA1 LEU 97 HG 0.02 0.01 -0.28 -0.04 1.64 1.35 3fduA1 LEU 97 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 3fduA1 LEU 97 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 3fduA1 LEU 98 H -0.09 0.46 -0.11 -0.55 8.37 8.09 3fduA1 LEU 98 HA -0.01 0.05 0.38 -0.75 4.35 4.02 3fduA1 LEU 98 HB2 -0.03 0.02 0.16 -0.04 1.64 1.74 3fduA1 LEU 98 HB3 -0.01 0.02 -0.00 -0.04 1.64 1.61 3fduA1 LEU 98 HG -0.10 0.03 0.04 -0.04 1.64 1.57 3fduA1 LEU 98 HD13 -0.22 -0.07 -0.07 -0.04 0.93 0.54 3fduA1 LEU 98 HD23 -0.00 -0.00 -0.12 -0.04 0.89 0.73 3fduA1 LYS 99 H 0.01 0.64 -0.14 -0.55 8.42 8.37 3fduA1 LYS 99 HA 0.01 0.03 0.67 -0.75 4.32 4.28 3fduA1 LYS 99 HB2 0.02 0.09 0.10 -0.04 1.87 2.04 3fduA1 LYS 99 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.71 3fduA1 LYS 99 HG2 0.01 -0.06 0.03 -0.04 1.46 1.41 3fduA1 LYS 99 HG3 0.04 0.06 0.07 -0.04 1.46 1.59 3fduA1 LYS 99 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 3fduA1 LYS 99 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.55 3fduA1 LYS 99 HE2 0.05 0.00 -0.18 -0.04 2.99 2.82 3fduA1 LYS 99 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 3fduA1 SER 100 H 0.01 0.61 -0.07 -0.55 8.46 8.46 3fduA1 SER 100 HA 0.02 0.02 0.48 -0.75 4.49 4.25 3fduA1 SER 100 HB2 0.02 0.04 0.18 -0.04 3.95 4.15 3fduA1 SER 100 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.87 3fduA1 ALA 101 H 0.02 0.55 -0.17 -0.55 8.40 8.25 3fduA1 ALA 101 HA 0.02 0.03 0.56 -0.75 4.34 4.20 3fduA1 ALA 101 HB3 0.03 -0.00 0.05 -0.04 1.41 1.45 3fduA1 ALA 102 H 0.01 0.45 -0.04 -0.55 8.40 8.28 3fduA1 ALA 102 HA 0.01 0.11 0.40 -0.75 4.34 4.10 3fduA1 ALA 102 HB3 0.01 -0.04 0.11 -0.04 1.41 1.44 3fduA1 ARG 103 H 0.01 0.37 -0.40 -0.55 8.46 7.89 3fduA1 ARG 103 HA 0.01 0.08 0.50 -0.75 4.34 4.16 3fduA1 ARG 103 HB2 0.01 0.06 0.04 -0.04 1.90 1.97 3fduA1 ARG 103 HB3 0.01 -0.08 0.02 -0.04 1.80 1.70 3fduA1 ARG 103 HG2 0.00 -0.06 -0.03 -0.04 1.67 1.54 3fduA1 ARG 103 HG3 0.01 0.00 -0.05 -0.04 1.67 1.59 3fduA1 ARG 103 HD2 0.01 0.02 -0.12 -0.04 3.22 3.09 3fduA1 ARG 103 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.11 3fduA1 LEU 104 H 0.01 0.33 -0.26 -0.55 8.37 7.91 3fduA1 LEU 104 HA 0.01 -0.11 0.47 -0.75 4.35 3.96 3fduA1 LEU 104 HB2 0.02 0.01 0.15 -0.04 1.64 1.77 3fduA1 LEU 104 HB3 0.02 0.16 0.13 -0.04 1.64 1.90 3fduA1 LEU 104 HG 0.01 -0.02 -0.16 -0.04 1.64 1.44 3fduA1 LEU 104 HD13 0.02 -0.02 0.01 -0.04 0.93 0.89 3fduA1 LEU 104 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 3fduA1 SER 105 H 0.01 0.04 0.24 -0.55 8.46 8.20 3fduA1 SER 105 HA 0.01 0.14 0.46 -0.75 4.49 4.34 3fduA1 SER 105 HB2 0.01 -0.06 0.13 -0.04 3.95 3.99 3fduA1 SER 105 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 3fduA1 LYS 106 H 0.01 -0.05 -0.20 -0.55 8.42 7.62 3fduA1 LYS 106 HA 0.01 0.14 0.62 -0.75 4.32 4.33 3fduA1 LYS 106 HB2 0.01 -0.11 -0.10 -0.04 1.87 1.64 3fduA1 LYS 106 HB3 0.01 0.26 0.03 -0.04 1.79 2.04 3fduA1 LYS 106 HG2 0.01 0.02 0.01 -0.04 1.46 1.45 3fduA1 LYS 106 HG3 0.01 -0.17 -0.06 -0.04 1.46 1.20 3fduA1 LYS 106 HD2 0.01 -0.10 -0.15 -0.04 1.69 1.41 3fduA1 LYS 106 HD3 0.01 0.03 -0.23 -0.04 1.68 1.45 3fduA1 LYS 106 HE2 0.01 -0.11 0.05 -0.04 2.99 2.89 3fduA1 LYS 106 HE3 0.01 0.01 0.07 -0.04 2.99 3.03 3fduA1 PRO 107 HA 0.01 0.08 0.40 -0.51 4.44 4.41 3fduA1 PRO 107 HB2 0.02 -0.06 0.07 -0.04 2.28 2.27 3fduA1 PRO 107 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 3fduA1 PRO 107 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 3fduA1 PRO 107 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 3fduA1 PRO 107 HD2 0.01 0.31 0.37 -0.04 3.68 4.33 3fduA1 PRO 107 HD3 0.00 0.11 0.26 -0.04 3.65 3.98 3fduA1 LEU 108 H 0.01 0.14 0.25 -0.55 8.37 8.22 3fduA1 LEU 108 HA 0.02 0.21 0.93 -0.75 4.35 4.76 3fduA1 LEU 108 HB2 0.02 0.14 0.05 -0.04 1.64 1.80 3fduA1 LEU 108 HB3 0.01 -0.05 0.28 -0.04 1.64 1.83 3fduA1 LEU 108 HG 0.02 -0.09 -0.24 -0.04 1.64 1.28 3fduA1 LEU 108 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 3fduA1 LEU 108 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 3fduA1 ILE 109 H 0.02 0.81 0.41 -0.55 8.25 8.94 3fduA1 ILE 109 HA -0.02 0.26 1.15 -0.75 4.18 4.82 3fduA1 ILE 109 HB 0.07 -0.01 0.12 -0.04 1.89 2.03 3fduA1 ILE 109 HG12 0.06 -0.01 -0.10 -0.04 1.49 1.40 3fduA1 ILE 109 HG13 0.05 0.01 -0.25 -0.04 1.21 0.97 3fduA1 ILE 109 HG23 0.17 -0.03 -0.14 -0.04 0.93 0.89 3fduA1 ILE 109 HD13 0.14 -0.01 -0.13 -0.04 0.88 0.84 3fduA1 ILE 110 H -0.07 0.60 0.43 -0.55 8.25 8.66 3fduA1 ILE 110 HA -0.06 0.38 1.09 -0.75 4.18 4.82 3fduA1 ILE 110 HB -0.10 0.01 0.12 -0.04 1.89 1.88 3fduA1 ILE 110 HG12 0.01 0.06 -0.00 -0.04 1.49 1.52 3fduA1 ILE 110 HG13 -0.00 -0.01 -0.35 -0.04 1.21 0.81 3fduA1 ILE 110 HG23 -0.49 -0.01 -0.13 -0.04 0.93 0.26 3fduA1 ILE 110 HD13 0.11 -0.00 -0.20 -0.04 0.88 0.75 3fduA1 ALA 111 H -0.13 0.48 0.32 -0.55 8.40 8.52 3fduA1 ALA 111 HA 0.09 0.28 1.17 -0.75 4.34 5.12 3fduA1 ALA 111 HB3 0.20 -0.04 -0.13 -0.04 1.41 1.40 3fduA1 VAL 112 H 0.04 0.74 0.42 -0.55 8.24 8.88 3fduA1 VAL 112 HA -0.14 0.14 0.83 -0.75 4.13 4.20 3fduA1 VAL 112 HB 0.04 -0.05 0.10 -0.04 2.12 2.17 3fduA1 VAL 112 HG13 -0.17 -0.02 -0.25 -0.04 0.97 0.49 3fduA1 VAL 112 HG23 -0.26 0.03 -0.19 -0.04 0.95 0.49 3fduA1 LYS 113 H 0.10 0.29 0.08 -0.55 8.42 8.33 3fduA1 LYS 113 HA -0.05 -0.03 0.56 -0.75 4.32 4.04 3fduA1 LYS 113 HB2 0.06 0.06 -0.19 -0.04 1.87 1.76 3fduA1 LYS 113 HB3 -0.02 0.10 -0.05 -0.04 1.79 1.78 3fduA1 LYS 113 HG2 -0.18 -0.10 0.05 -0.04 1.46 1.19 3fduA1 LYS 113 HG3 -0.32 -0.03 -0.28 -0.04 1.46 0.78 3fduA1 LYS 113 HD2 -0.40 0.31 -0.07 -0.04 1.69 1.49 3fduA1 LYS 113 HD3 -0.17 -0.02 -0.03 -0.04 1.68 1.42 3fduA1 LYS 113 HE2 -0.45 -0.11 -0.01 -0.04 2.99 2.38 3fduA1 LYS 113 HE3 -1.73 -0.05 -0.09 -0.04 2.99 1.08 3fduA1 GLY 114 H -0.07 -0.03 -0.22 -0.55 8.43 7.57 3fduA1 GLY 114 HA2 -0.07 0.22 0.35 -0.51 4.01 4.00 3fduA1 GLY 114 HA3 -0.02 0.15 0.47 -0.51 4.01 4.11 3fduA1 VAL 115 H -0.04 0.07 0.25 -0.55 8.24 7.96 3fduA1 VAL 115 HA -0.16 0.24 0.43 -0.75 4.13 3.89 3fduA1 VAL 115 HB -0.08 0.06 0.02 -0.04 2.12 2.08 3fduA1 VAL 115 HG13 -0.06 0.01 0.04 -0.04 0.97 0.92 3fduA1 VAL 115 HG23 -0.04 -0.03 -0.12 -0.04 0.95 0.71 3fduA1 ALA 116 H -0.20 0.63 0.24 -0.55 8.40 8.53 3fduA1 ALA 116 HA 0.04 0.05 0.77 -0.75 4.34 4.45 3fduA1 ALA 116 HB3 0.01 0.03 -0.08 -0.04 1.41 1.32 3fduA1 ILE 117 H -0.06 0.48 0.14 -0.55 8.25 8.26 3fduA1 ILE 117 HA -0.06 0.25 0.93 -0.75 4.18 4.54 3fduA1 ILE 117 HB -0.07 0.04 -0.26 -0.04 1.89 1.55 3fduA1 ILE 117 HG12 -0.09 0.03 -0.14 -0.04 1.49 1.26 3fduA1 ILE 117 HG13 -0.09 -0.14 -0.27 -0.04 1.21 0.67 3fduA1 ILE 117 HG23 -0.09 -0.02 -0.09 -0.04 0.93 0.69 3fduA1 ILE 117 HD13 -0.07 0.01 -0.02 -0.04 0.88 0.77 3fduA1 GLY 118 H -0.13 0.86 0.42 -0.55 8.43 9.04 3fduA1 GLY 118 HA2 -0.53 0.05 0.45 -0.51 4.01 3.47 3fduA1 GLY 118 HA3 -0.07 0.01 0.33 -0.51 4.01 3.77 3fduA1 ILE 119 H 0.11 0.14 0.26 -0.55 8.25 8.20 3fduA1 ILE 119 HA 0.10 0.03 0.58 -0.75 4.18 4.14 3fduA1 ILE 119 HB 0.03 -0.01 0.13 -0.04 1.89 2.00 3fduA1 ILE 119 HG12 0.02 0.07 -0.11 -0.04 1.49 1.44 3fduA1 ILE 119 HG13 0.03 -0.08 0.11 -0.04 1.21 1.22 3fduA1 ILE 119 HG23 0.01 0.02 -0.07 -0.04 0.93 0.84 3fduA1 ILE 119 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 3fduA1 GLY 120 H -0.01 0.58 -0.41 -0.55 8.43 8.04 3fduA1 GLY 120 HA2 0.00 0.11 0.36 -0.51 4.01 3.97 3fduA1 GLY 120 HA3 0.03 -0.06 0.08 -0.51 4.01 3.55 3fduA1 VAL 121 H 0.10 0.21 -0.58 -0.55 8.24 7.42 3fduA1 VAL 121 HA 0.22 0.21 0.73 -0.75 4.13 4.55 3fduA1 VAL 121 HB 0.10 0.05 0.04 -0.04 2.12 2.27 3fduA1 VAL 121 HG13 0.15 0.00 -0.24 -0.04 0.97 0.85 3fduA1 VAL 121 HG23 0.22 0.01 -0.14 -0.04 0.95 1.00 3fduA1 THR 122 H 0.13 0.40 0.08 -0.55 8.28 8.34 3fduA1 THR 122 HA 0.10 0.11 0.35 -0.75 4.39 4.19 3fduA1 THR 122 HB 0.08 0.03 0.02 -0.04 4.32 4.42 3fduA1 THR 122 HG23 0.26 0.00 -0.01 -0.04 1.22 1.43 3fduA1 ILE 123 H 0.11 0.47 -0.23 -0.55 8.25 8.05 3fduA1 ILE 123 HA 0.06 0.08 0.50 -0.75 4.18 4.07 3fduA1 ILE 123 HB 0.08 -0.04 0.04 -0.04 1.89 1.93 3fduA1 ILE 123 HG12 0.13 0.04 -0.13 -0.04 1.49 1.49 3fduA1 ILE 123 HG13 0.07 0.02 0.05 -0.04 1.21 1.31 3fduA1 ILE 123 HG23 0.28 0.02 -0.19 -0.04 0.93 0.99 3fduA1 ILE 123 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.78 3fduA1 LEU 124 H 0.13 0.24 -0.54 -0.55 8.37 7.65 3fduA1 LEU 124 HA 0.04 0.02 0.33 -0.75 4.35 3.99 3fduA1 LEU 124 HB2 0.05 0.12 0.02 -0.04 1.64 1.80 3fduA1 LEU 124 HB3 0.01 0.12 0.03 -0.04 1.64 1.76 3fduA1 LEU 124 HG 0.20 0.07 0.05 -0.04 1.64 1.91 3fduA1 LEU 124 HD13 0.15 -0.02 -0.05 -0.04 0.93 0.98 3fduA1 LEU 124 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 3fduA1 LEU 125 H 0.05 0.18 -0.46 -0.55 8.37 7.60 3fduA1 LEU 125 HA 0.01 0.17 0.48 -0.75 4.35 4.25 3fduA1 LEU 125 HB2 0.03 0.16 0.03 -0.04 1.64 1.82 3fduA1 LEU 125 HB3 0.01 -0.05 0.02 -0.04 1.64 1.59 3fduA1 LEU 125 HG 0.03 0.02 -0.06 -0.04 1.64 1.59 3fduA1 LEU 125 HD13 0.04 -0.07 -0.08 -0.04 0.93 0.78 3fduA1 LEU 125 HD23 -0.00 0.02 -0.18 -0.04 0.89 0.69 3fduA1 GLN 126 H 0.03 0.25 -0.45 -0.55 8.47 7.76 3fduA1 GLN 126 HA 0.01 0.20 0.91 -0.75 4.36 4.72 3fduA1 GLN 126 HB2 0.03 0.01 -0.10 -0.04 2.15 2.05 3fduA1 GLN 126 HB3 0.02 0.00 -0.10 -0.04 2.02 1.90 3fduA1 GLN 126 HG2 0.03 -0.03 0.08 -0.04 2.40 2.44 3fduA1 GLN 126 HG3 0.02 -0.02 0.08 -0.04 2.39 2.44 3fduA1 GLN 126 HE21 0.02 0.22 0.01 -0.04 6.97 7.18 3fduA1 GLN 126 HE22 0.03 0.03 -0.00 -0.04 7.69 7.71 3fduA1 ALA 127 H 0.01 0.21 -0.25 -0.55 8.40 7.83 3fduA1 ALA 127 HA 0.00 0.09 0.68 -0.75 4.34 4.35 3fduA1 ALA 127 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 3fduA1 ASP 128 H -0.01 0.31 0.34 -0.55 8.40 8.48 3fduA1 ASP 128 HA -0.02 0.15 0.67 -0.75 4.63 4.68 3fduA1 ASP 128 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.77 3fduA1 ASP 128 HB3 -0.01 -0.04 0.05 -0.04 2.70 2.66 3fduA1 LEU 129 H -0.07 0.36 0.22 -0.55 8.37 8.34 3fduA1 LEU 129 HA -0.19 0.17 0.76 -0.75 4.35 4.33 3fduA1 LEU 129 HB2 -0.16 -0.07 0.04 -0.04 1.64 1.42 3fduA1 LEU 129 HB3 -0.41 -0.05 0.02 -0.04 1.64 1.16 3fduA1 LEU 129 HG -0.03 -0.05 -0.39 -0.04 1.64 1.12 3fduA1 LEU 129 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.86 3fduA1 LEU 129 HD23 -0.05 0.09 -0.02 -0.04 0.89 0.87 3fduA1 VAL 130 H -0.40 0.19 0.18 -0.55 8.24 7.65 3fduA1 VAL 130 HA -0.24 0.30 1.08 -0.75 4.13 4.53 3fduA1 VAL 130 HB -0.14 -0.06 0.22 -0.04 2.12 2.10 3fduA1 VAL 130 HG13 -0.05 -0.03 -0.13 -0.04 0.97 0.73 3fduA1 VAL 130 HG23 -0.08 0.03 -0.15 -0.04 0.95 0.70 3fduA1 PHE 131 H -0.04 0.70 0.43 -0.55 8.34 8.88 3fduA1 PHE 131 HA 0.02 0.20 1.08 -0.75 4.62 5.17 3fduA1 PHE 131 HB2 0.03 -0.00 0.13 -0.04 3.15 3.27 3fduA1 PHE 131 HB3 0.02 -0.05 0.08 -0.04 3.06 3.08 3fduA1 PHE 131 HD2 0.02 0.03 -0.06 -0.04 7.28 7.23 3fduA1 PHE 131 HE2 0.02 0.04 -0.12 -0.04 7.38 7.28 3fduA1 PHE 131 HZ 0.02 0.05 -0.10 -0.04 7.32 7.25 3fduA1 ALA 132 H 0.17 0.53 0.38 -0.55 8.40 8.93 3fduA1 ALA 132 HA 0.08 0.26 0.98 -0.75 4.34 4.91 3fduA1 ALA 132 HB3 0.17 0.01 0.00 -0.04 1.41 1.56 3fduA1 ASP 133 H 0.00 0.35 0.34 -0.55 8.40 8.55 3fduA1 ASP 133 HA 0.02 0.31 0.99 -0.75 4.63 5.19 3fduA1 ASP 133 HB2 -0.03 0.07 0.28 -0.04 2.71 2.99 3fduA1 ASP 133 HB3 -0.05 -0.06 0.06 -0.04 2.70 2.61 3fduA1 ASN 134 H -0.00 0.26 0.18 -0.55 8.53 8.42 3fduA1 ASN 134 HA 0.03 0.06 0.40 -0.75 4.76 4.49 3fduA1 ASN 134 HB2 0.01 0.03 0.13 -0.04 2.88 3.01 3fduA1 ASN 134 HB3 -0.00 0.06 0.02 -0.04 2.79 2.82 3fduA1 ASN 134 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 3fduA1 ASN 134 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 3fduA1 THR 135 H -0.03 -0.01 -0.39 -0.55 8.28 7.30 3fduA1 THR 135 HA -0.04 0.21 0.67 -0.75 4.39 4.47 3fduA1 THR 135 HB -0.05 0.06 0.18 -0.04 4.32 4.47 3fduA1 THR 135 HG23 -0.04 0.01 0.05 -0.04 1.22 1.20 3fduA1 ALA 136 H -0.06 0.32 -0.26 -0.55 8.40 7.86 3fduA1 ALA 136 HA -0.25 0.21 0.34 -0.75 4.34 3.89 3fduA1 ALA 136 HB3 -0.34 -0.01 -0.05 -0.04 1.41 0.97 3fduA1 LEU 137 H -0.41 0.67 0.11 -0.55 8.37 8.20 3fduA1 LEU 137 HA -0.20 0.18 0.94 -0.75 4.35 4.51 3fduA1 LEU 137 HB2 -0.16 -0.09 0.00 -0.04 1.64 1.36 3fduA1 LEU 137 HB3 -0.13 0.00 -0.05 -0.04 1.64 1.42 3fduA1 LEU 137 HG -0.10 0.12 -0.42 -0.04 1.64 1.20 3fduA1 LEU 137 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 3fduA1 LEU 137 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 3fduA1 PHE 138 H -0.25 0.64 0.28 -0.55 8.34 8.46 3fduA1 PHE 138 HA -0.28 0.34 0.77 -0.75 4.62 4.69 3fduA1 PHE 138 HB2 -2.16 -0.01 -0.06 -0.04 3.15 0.88 3fduA1 PHE 138 HB3 -0.74 -0.00 -0.04 -0.04 3.06 2.24 3fduA1 PHE 138 HD2 -0.19 0.11 -0.23 -0.04 7.28 6.92 3fduA1 PHE 138 HE2 -0.01 -0.02 -0.22 -0.04 7.38 7.08 3fduA1 PHE 138 HZ -0.01 -0.02 -0.18 -0.04 7.32 7.07 3fduA1 GLN 139 H -0.07 0.41 0.33 -0.55 8.47 8.59 3fduA1 GLN 139 HA 0.06 0.27 0.47 -0.75 4.36 4.41 3fduA1 GLN 139 HB2 -0.06 0.07 -0.24 -0.04 2.15 1.87 3fduA1 GLN 139 HB3 -0.07 -0.13 -0.05 -0.04 2.02 1.73 3fduA1 GLN 139 HG2 -0.04 -0.13 -0.38 -0.04 2.40 1.81 3fduA1 GLN 139 HG3 0.03 0.20 -0.44 -0.04 2.39 2.14 3fduA1 GLN 139 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 3fduA1 GLN 139 HE22 0.00 0.52 0.04 -0.04 7.69 8.21 3fduA1 ILE 140 H 0.11 0.41 -0.02 -0.55 8.25 8.20 3fduA1 ILE 140 HA -0.36 -0.00 0.89 -0.75 4.18 3.95 3fduA1 ILE 140 HB -0.02 0.19 0.21 -0.04 1.89 2.23 3fduA1 ILE 140 HG12 0.08 -0.02 -0.13 -0.04 1.49 1.38 3fduA1 ILE 140 HG13 0.25 0.04 -0.13 -0.04 1.21 1.32 3fduA1 ILE 140 HG23 -0.19 -0.04 0.01 -0.04 0.93 0.67 3fduA1 ILE 140 HD13 0.06 0.01 -0.14 -0.04 0.88 0.78 3fduA1 PRO 141 HA -0.07 0.28 0.47 -0.51 4.44 4.60 3fduA1 PRO 141 HB2 -0.08 0.05 0.04 -0.04 2.28 2.25 3fduA1 PRO 141 HB3 -0.08 0.11 0.02 -0.04 2.02 2.03 3fduA1 PRO 141 HG2 -0.20 0.01 -0.05 -0.04 2.03 1.75 3fduA1 PRO 141 HG3 -0.14 0.07 -0.03 -0.04 2.03 1.89 3fduA1 PRO 141 HD2 -0.65 -0.03 0.19 -0.04 3.68 3.14 3fduA1 PRO 141 HD3 -0.22 0.18 -0.31 -0.04 3.65 3.26 3fduA1 PHE 142 H -0.51 0.07 -0.44 -0.55 8.34 6.90 3fduA1 PHE 142 HA -0.00 0.04 0.16 -0.75 4.62 4.05 3fduA1 PHE 142 HB2 0.07 0.03 -0.16 -0.04 3.15 3.05 3fduA1 PHE 142 HB3 0.08 0.02 -0.11 -0.04 3.06 3.01 3fduA1 PHE 142 HD2 0.08 0.04 -0.06 -0.04 7.28 7.30 3fduA1 PHE 142 HE2 0.02 -0.02 0.01 -0.04 7.38 7.35 3fduA1 PHE 142 HZ -0.02 -0.06 -0.22 -0.04 7.32 6.97 3fduA1 VAL 143 H 0.12 0.20 -0.18 -0.55 8.24 7.83 3fduA1 VAL 143 HA 0.06 0.15 0.36 -0.75 4.13 3.94 3fduA1 VAL 143 HB 0.07 0.11 0.04 -0.04 2.12 2.30 3fduA1 VAL 143 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.85 3fduA1 VAL 143 HG23 0.08 -0.03 -0.02 -0.04 0.95 0.93 3fduA1 SER 144 H 0.03 0.16 -0.23 -0.55 8.46 7.87 3fduA1 SER 144 HA 0.02 0.11 0.44 -0.75 4.49 4.30 3fduA1 SER 144 HB2 0.01 -0.03 0.09 -0.04 3.95 3.99 3fduA1 SER 144 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 3fduA1 LEU 145 H 0.02 0.34 -0.25 -0.55 8.37 7.93 3fduA1 LEU 145 HA 0.00 0.12 0.65 -0.75 4.35 4.37 3fduA1 LEU 145 HB2 0.01 -0.02 0.01 -0.04 1.64 1.60 3fduA1 LEU 145 HB3 -0.05 -0.01 0.07 -0.04 1.64 1.60 3fduA1 LEU 145 HG -0.03 0.08 -0.07 -0.04 1.64 1.58 3fduA1 LEU 145 HD13 -0.08 -0.05 -0.11 -0.04 0.93 0.64 3fduA1 LEU 145 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 3fduA1 GLY 146 H 0.01 0.44 -0.47 -0.55 8.43 7.86 3fduA1 GLY 146 HA2 -0.00 0.03 0.32 -0.51 4.01 3.84 3fduA1 GLY 146 HA3 0.00 0.05 0.65 -0.51 4.01 4.21 3fduA1 LEU 147 H -0.00 0.36 -0.12 -0.55 8.37 8.07 3fduA1 LEU 147 HA -0.20 0.19 0.76 -0.75 4.35 4.34 3fduA1 LEU 147 HB2 -0.00 -0.07 0.09 -0.04 1.64 1.62 3fduA1 LEU 147 HB3 -0.62 -0.10 0.16 -0.04 1.64 1.04 3fduA1 LEU 147 HG -0.09 0.08 -0.40 -0.04 1.64 1.19 3fduA1 LEU 147 HD13 -0.21 -0.03 -0.06 -0.04 0.93 0.58 3fduA1 LEU 147 HD23 -0.44 0.02 -0.14 -0.04 0.89 0.29 3fduA1 SER 148 H -0.08 0.25 0.14 -0.55 8.46 8.22 3fduA1 SER 148 HA 0.07 0.13 0.56 -0.75 4.49 4.50 3fduA1 SER 148 HB2 0.03 -0.02 0.05 -0.04 3.95 3.98 3fduA1 SER 148 HB3 -0.01 0.15 -0.29 -0.04 3.93 3.74 3fduA1 PRO 149 HA 0.13 0.02 0.21 -0.51 4.44 4.30 3fduA1 PRO 149 HB2 0.05 -0.03 0.01 -0.04 2.28 2.27 3fduA1 PRO 149 HB3 0.10 -0.07 0.04 -0.04 2.02 2.05 3fduA1 PRO 149 HG2 0.09 0.06 0.04 -0.04 2.03 2.18 3fduA1 PRO 149 HG3 0.14 0.08 0.00 -0.04 2.03 2.21 3fduA1 PRO 149 HD2 0.05 0.13 0.15 -0.04 3.68 3.97 3fduA1 PRO 149 HD3 0.09 0.19 0.16 -0.04 3.65 4.05 3fduA1 GLU 150 H -0.14 0.16 0.20 -0.55 8.60 8.27 3fduA1 GLU 150 HA -0.02 0.19 0.31 -0.75 4.29 4.01 3fduA1 GLU 150 HB2 -0.34 -0.08 0.12 -0.04 2.09 1.75 3fduA1 GLU 150 HB3 -0.37 0.17 0.11 -0.04 1.99 1.86 3fduA1 GLU 150 HG2 -1.11 0.12 -0.10 -0.04 2.34 1.21 3fduA1 GLU 150 HG3 -0.67 -0.08 -0.03 -0.04 2.34 1.52 3fduA1 GLY 151 H 0.02 0.24 0.11 -0.55 8.43 8.25 3fduA1 GLY 151 HA2 0.01 0.12 0.30 -0.51 4.01 3.92 3fduA1 GLY 151 HA3 0.01 0.11 0.39 -0.51 4.01 4.01 3fduA1 GLY 152 H 0.03 0.03 -0.42 -0.55 8.43 7.52 3fduA1 GLY 152 HA2 0.03 0.01 0.12 -0.51 4.01 3.66 3fduA1 GLY 152 HA3 0.02 0.27 0.44 -0.51 4.01 4.24 3fduA1 ALA 153 H 0.05 0.31 -0.36 -0.55 8.40 7.85 3fduA1 ALA 153 HA 0.04 0.05 0.23 -0.75 4.34 3.90 3fduA1 ALA 153 HB3 0.10 0.03 0.05 -0.04 1.41 1.54 3fduA1 SER 154 H 0.05 0.05 -0.28 -0.55 8.46 7.74 3fduA1 SER 154 HA 0.04 0.09 0.39 -0.75 4.49 4.26 3fduA1 SER 154 HB2 0.07 0.07 0.03 -0.04 3.95 4.07 3fduA1 SER 154 HB3 0.06 -0.01 0.05 -0.04 3.93 4.00 3fduA1 GLN 155 H 0.03 0.29 -0.41 -0.55 8.47 7.84 3fduA1 GLN 155 HA 0.03 0.22 1.01 -0.75 4.36 4.87 3fduA1 GLN 155 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 3fduA1 GLN 155 HB3 0.02 0.04 -0.03 -0.04 2.02 2.01 3fduA1 GLN 155 HG2 0.04 0.06 -0.07 -0.04 2.40 2.39 3fduA1 GLN 155 HG3 0.05 -0.11 -0.26 -0.04 2.39 2.03 3fduA1 GLN 155 HE21 0.03 0.02 -0.04 -0.04 6.97 6.95 3fduA1 GLN 155 HE22 0.06 -0.03 -0.07 -0.04 7.69 7.62 3fduA1 LEU 156 H 0.02 0.67 0.22 -0.55 8.37 8.74 3fduA1 LEU 156 HA 0.00 0.09 0.46 -0.75 4.35 4.15 3fduA1 LEU 156 HB2 0.02 -0.09 -0.07 -0.04 1.64 1.46 3fduA1 LEU 156 HB3 0.01 0.13 0.02 -0.04 1.64 1.75 3fduA1 LEU 156 HG 0.01 -0.06 0.11 -0.04 1.64 1.66 3fduA1 LEU 156 HD13 0.01 0.09 -0.01 -0.04 0.93 0.97 3fduA1 LEU 156 HD23 -0.00 0.01 0.00 -0.04 0.89 0.85 3fduA1 LEU 157 H 0.01 0.27 -0.02 -0.55 8.37 8.08 3fduA1 LEU 157 HA -0.02 0.15 0.48 -0.75 4.35 4.21 3fduA1 LEU 157 HB2 0.01 -0.08 0.06 -0.04 1.64 1.59 3fduA1 LEU 157 HB3 -0.02 0.12 0.01 -0.04 1.64 1.71 3fduA1 LEU 157 HG -0.08 -0.03 -0.15 -0.04 1.64 1.34 3fduA1 LEU 157 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.80 3fduA1 LEU 157 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 3fduA1 VAL 158 H -0.02 0.21 -0.38 -0.55 8.24 7.50 3fduA1 VAL 158 HA -0.07 0.04 0.24 -0.75 4.13 3.59 3fduA1 VAL 158 HB 0.02 0.16 0.05 -0.04 2.12 2.32 3fduA1 VAL 158 HG13 0.11 -0.04 -0.16 -0.04 0.97 0.84 3fduA1 VAL 158 HG23 -0.07 -0.01 0.01 -0.04 0.95 0.84 3fduA1 LYS 159 H 0.00 0.45 -0.27 -0.55 8.42 8.04 3fduA1 LYS 159 HA 0.00 -0.01 0.47 -0.75 4.32 4.04 3fduA1 LYS 159 HB2 0.00 0.08 0.15 -0.04 1.87 2.05 3fduA1 LYS 159 HB3 0.00 0.02 -0.00 -0.04 1.79 1.76 3fduA1 LYS 159 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 3fduA1 LYS 159 HG3 0.01 0.03 0.02 -0.04 1.46 1.49 3fduA1 LYS 159 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 3fduA1 LYS 159 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3fduA1 LYS 159 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3fduA1 LYS 159 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 3fduA1 GLN 160 H -0.02 0.42 -0.12 -0.55 8.47 8.20 3fduA1 GLN 160 HA -0.02 0.05 0.40 -0.75 4.36 4.04 3fduA1 GLN 160 HB2 -0.02 0.00 0.09 -0.04 2.15 2.19 3fduA1 GLN 160 HB3 -0.03 -0.10 0.14 -0.04 2.02 1.99 3fduA1 GLN 160 HG2 -0.03 -0.08 -0.19 -0.04 2.40 2.06 3fduA1 GLN 160 HG3 -0.04 0.16 -0.22 -0.04 2.39 2.24 3fduA1 GLN 160 HE21 -0.02 -0.08 0.07 -0.04 6.97 6.90 3fduA1 GLN 160 HE22 -0.03 -0.00 0.13 -0.04 7.69 7.74 3fduA1 ALA 161 H -0.04 0.50 -0.07 -0.55 8.40 8.23 3fduA1 ALA 161 HA -0.05 0.30 0.80 -0.75 4.34 4.64 3fduA1 ALA 161 HB3 -0.10 -0.04 0.04 -0.04 1.41 1.27 3fduA1 GLY 162 H -0.03 0.39 -0.24 -0.55 8.43 8.00 3fduA1 GLY 162 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 3fduA1 GLY 162 HA3 -0.02 0.09 0.80 -0.51 4.01 4.37 3fduA1 TYR 163 H 0.05 0.16 0.16 -0.55 8.29 8.11 3fduA1 TYR 163 HA -0.08 0.07 0.39 -0.75 4.56 4.18 3fduA1 TYR 163 HB2 -0.11 0.07 0.14 -0.04 3.06 3.12 3fduA1 TYR 163 HB3 -0.24 -0.03 0.15 -0.04 2.98 2.82 3fduA1 TYR 163 HD2 -0.08 0.01 -0.14 -0.04 7.15 6.90 3fduA1 TYR 163 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 3fduA1 HIS 164 H -0.02 0.13 -0.05 -0.55 8.41 7.93 3fduA1 HIS 164 HA -0.01 0.05 0.31 -0.75 4.63 4.23 3fduA1 HIS 164 HB2 -0.00 0.02 0.08 -0.04 3.26 3.32 3fduA1 HIS 164 HB3 -0.03 0.04 -0.05 -0.04 3.20 3.12 3fduA1 HIS 164 HD2 0.13 -0.00 -0.01 -0.04 6.97 7.04 3fduA1 HIS 164 HE1 0.00 0.02 0.01 -0.04 7.75 7.75 3fduA1 LYS 165 H -0.01 0.21 -0.28 -0.55 8.42 7.79 3fduA1 LYS 165 HA -0.10 0.02 0.50 -0.75 4.32 3.99 3fduA1 LYS 165 HB2 -0.06 -0.00 0.06 -0.04 1.87 1.83 3fduA1 LYS 165 HB3 -0.09 0.25 -0.02 -0.04 1.79 1.88 3fduA1 LYS 165 HG2 -0.13 0.09 -0.05 -0.04 1.46 1.33 3fduA1 LYS 165 HG3 -0.20 -0.06 -0.17 -0.04 1.46 1.00 3fduA1 LYS 165 HD2 -0.17 -0.02 -0.04 -0.04 1.69 1.42 3fduA1 LYS 165 HD3 -0.15 -0.09 0.05 -0.04 1.68 1.46 3fduA1 LYS 165 HE2 -0.06 -0.04 -0.04 -0.04 2.99 2.82 3fduA1 LYS 165 HE3 -0.07 0.08 -0.03 -0.04 2.99 2.93 3fduA1 ALA 166 H -0.16 0.54 -0.26 -0.55 8.40 7.98 3fduA1 ALA 166 HA -0.17 0.01 0.36 -0.75 4.34 3.79 3fduA1 ALA 166 HB3 -0.19 0.05 -0.17 -0.04 1.41 1.06 3fduA1 ALA 167 H -0.44 0.72 -0.12 -0.55 8.40 8.01 3fduA1 ALA 167 HA -0.62 -0.02 0.47 -0.75 4.34 3.43 3fduA1 ALA 167 HB3 -0.88 0.02 0.07 -0.04 1.41 0.58 3fduA1 GLU 168 H -0.22 0.52 -0.20 -0.55 8.60 8.15 3fduA1 GLU 168 HA -0.11 -0.00 0.45 -0.75 4.29 3.87 3fduA1 GLU 168 HB2 -0.10 0.00 0.11 -0.04 2.09 2.07 3fduA1 GLU 168 HB3 -0.13 0.11 0.20 -0.04 1.99 2.13 3fduA1 GLU 168 HG2 -0.09 -0.00 -0.23 -0.04 2.34 1.98 3fduA1 GLU 168 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.23 3fduA1 LEU 169 H -0.18 0.55 -0.15 -0.55 8.37 8.05 3fduA1 LEU 169 HA -0.09 0.03 0.35 -0.75 4.35 3.88 3fduA1 LEU 169 HB2 -0.18 0.07 0.05 -0.04 1.64 1.54 3fduA1 LEU 169 HB3 -0.19 -0.09 -0.03 -0.04 1.64 1.29 3fduA1 LEU 169 HG -0.32 0.23 0.02 -0.04 1.64 1.53 3fduA1 LEU 169 HD13 -0.67 -0.01 -0.13 -0.04 0.93 0.07 3fduA1 LEU 169 HD23 -0.66 -0.02 -0.14 -0.04 0.89 0.02 3fduA1 LEU 170 H -0.08 0.59 -0.13 -0.55 8.37 8.21 3fduA1 LEU 170 HA 0.08 0.01 0.57 -0.75 4.35 4.26 3fduA1 LEU 170 HB2 0.03 0.12 0.12 -0.04 1.64 1.87 3fduA1 LEU 170 HB3 0.18 -0.06 -0.05 -0.04 1.64 1.68 3fduA1 LEU 170 HG -0.00 0.07 -0.02 -0.04 1.64 1.65 3fduA1 LEU 170 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 3fduA1 LEU 170 HD23 0.15 -0.03 -0.05 -0.04 0.89 0.91 3fduA1 PHE 171 H 0.11 0.81 0.05 -0.55 8.34 8.76 3fduA1 PHE 171 HA 0.01 0.01 0.31 -0.75 4.62 4.21 3fduA1 PHE 171 HB2 -0.01 0.11 0.11 -0.04 3.15 3.32 3fduA1 PHE 171 HB3 0.01 -0.04 -0.06 -0.04 3.06 2.93 3fduA1 PHE 171 HD2 0.01 -0.05 -0.06 -0.04 7.28 7.14 3fduA1 PHE 171 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 3fduA1 PHE 171 HZ 0.08 -0.02 -0.01 -0.04 7.32 7.34 3fduA1 THR 172 H 0.11 0.44 -0.13 -0.55 8.28 8.15 3fduA1 THR 172 HA 0.08 0.10 0.44 -0.75 4.39 4.26 3fduA1 THR 172 HB 0.05 -0.05 0.08 -0.04 4.32 4.36 3fduA1 THR 172 HG23 0.05 -0.01 0.05 -0.04 1.22 1.27 3fduA1 ALA 173 H 0.07 0.21 -0.49 -0.55 8.40 7.64 3fduA1 ALA 173 HA 0.04 0.27 0.36 -0.75 4.34 4.25 3fduA1 ALA 173 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 3fduA1 LYS 174 H 0.07 0.05 -0.29 -0.55 8.42 7.69 3fduA1 LYS 174 HA 0.06 0.10 0.31 -0.75 4.32 4.03 3fduA1 LYS 174 HB2 0.07 0.01 0.07 -0.04 1.87 1.99 3fduA1 LYS 174 HB3 0.05 0.01 -0.02 -0.04 1.79 1.80 3fduA1 LYS 174 HG2 0.06 -0.04 -0.04 -0.04 1.46 1.39 3fduA1 LYS 174 HG3 0.14 0.10 -0.28 -0.04 1.46 1.37 3fduA1 LYS 174 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 3fduA1 LYS 174 HD3 0.02 0.00 -0.04 -0.04 1.68 1.63 3fduA1 LYS 174 HE2 -0.04 -0.03 -0.13 -0.04 2.99 2.75 3fduA1 LYS 174 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 3fduA1 LYS 175 H 0.06 0.07 0.17 -0.55 8.42 8.17 3fduA1 LYS 175 HA 0.04 0.30 0.82 -0.75 4.32 4.72 3fduA1 LYS 175 HB2 0.02 -0.05 0.11 -0.04 1.87 1.91 3fduA1 LYS 175 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.78 3fduA1 LYS 175 HG2 -0.04 0.03 -0.07 -0.04 1.46 1.34 3fduA1 LYS 175 HG3 0.00 0.01 0.02 -0.04 1.46 1.44 3fduA1 LYS 175 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.64 3fduA1 LYS 175 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.54 3fduA1 LYS 175 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.94 3fduA1 LYS 175 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 3fduA1 PHE 176 H -0.15 0.56 0.34 -0.55 8.34 8.54 3fduA1 PHE 176 HA 0.05 0.08 0.58 -0.75 4.62 4.58 3fduA1 PHE 176 HB2 0.03 -0.14 0.06 -0.04 3.15 3.05 3fduA1 PHE 176 HB3 0.02 0.16 -0.20 -0.04 3.06 3.01 3fduA1 PHE 176 HD2 -0.01 0.13 -0.25 -0.04 7.28 7.12 3fduA1 PHE 176 HE2 -0.23 -0.05 -0.20 -0.04 7.38 6.86 3fduA1 PHE 176 HZ -0.10 0.01 -0.18 -0.04 7.32 7.00 3fduA1 ASN 177 H 0.23 0.05 0.14 -0.55 8.53 8.41 3fduA1 ASN 177 HA 0.11 0.38 0.62 -0.75 4.76 5.11 3fduA1 ASN 177 HB2 0.08 -0.02 0.23 -0.04 2.88 3.13 3fduA1 ASN 177 HB3 0.07 0.11 0.06 -0.04 2.79 2.99 3fduA1 ASN 177 HD21 0.06 0.04 0.02 -0.04 7.03 7.11 3fduA1 ASN 177 HD22 0.05 0.11 0.04 -0.04 7.74 7.90 3fduA1 ALA 178 H 0.14 0.29 0.18 -0.55 8.40 8.46 3fduA1 ALA 178 HA 0.42 0.15 0.39 -0.75 4.34 4.54 3fduA1 ALA 178 HB3 0.15 0.04 0.03 -0.04 1.41 1.59 3fduA1 GLU 179 H 0.10 0.09 -0.12 -0.55 8.60 8.12 3fduA1 GLU 179 HA 0.05 0.00 0.39 -0.75 4.29 3.98 3fduA1 GLU 179 HB2 0.06 0.00 0.04 -0.04 2.09 2.15 3fduA1 GLU 179 HB3 0.04 0.00 -0.03 -0.04 1.99 1.96 3fduA1 GLU 179 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 3fduA1 GLU 179 HG3 0.04 0.05 0.00 -0.04 2.34 2.39 3fduA1 THR 180 H 0.12 0.03 -0.26 -0.55 8.28 7.62 3fduA1 THR 180 HA 0.01 0.13 0.51 -0.75 4.39 4.28 3fduA1 THR 180 HB 0.31 0.05 0.03 -0.04 4.32 4.67 3fduA1 THR 180 HG23 -0.17 0.04 -0.15 -0.04 1.22 0.89 3fduA1 ALA 181 H 0.15 0.39 -0.27 -0.55 8.40 8.12 3fduA1 ALA 181 HA -0.05 0.07 0.22 -0.75 4.34 3.82 3fduA1 ALA 181 HB3 -0.49 0.02 -0.07 -0.04 1.41 0.83 3fduA1 LEU 182 H 0.01 0.41 -0.30 -0.55 8.37 7.94 3fduA1 LEU 182 HA -0.03 0.16 0.40 -0.75 4.35 4.13 3fduA1 LEU 182 HB2 0.03 -0.06 -0.03 -0.04 1.64 1.54 3fduA1 LEU 182 HB3 0.02 -0.03 0.13 -0.04 1.64 1.72 3fduA1 LEU 182 HG 0.01 0.08 -0.18 -0.04 1.64 1.50 3fduA1 LEU 182 HD13 0.02 0.06 -0.26 -0.04 0.93 0.72 3fduA1 LEU 182 HD23 0.03 -0.04 -0.04 -0.04 0.89 0.79 3fduA1 GLN 183 H -0.01 0.48 -0.07 -0.55 8.47 8.32 3fduA1 GLN 183 HA -0.02 0.06 0.52 -0.75 4.36 4.17 3fduA1 GLN 183 HB2 -0.03 0.03 0.13 -0.04 2.15 2.24 3fduA1 GLN 183 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 3fduA1 GLN 183 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.40 3fduA1 GLN 183 HG3 0.00 0.18 0.12 -0.04 2.39 2.66 3fduA1 GLN 183 HE21 -0.00 -0.04 -0.00 -0.04 6.97 6.89 3fduA1 GLN 183 HE22 -0.00 0.04 0.02 -0.04 7.69 7.70 3fduA1 ALA 184 H -0.07 0.29 -0.44 -0.55 8.40 7.63 3fduA1 ALA 184 HA -0.08 0.14 0.57 -0.75 4.34 4.22 3fduA1 ALA 184 HB3 -0.16 -0.04 0.01 -0.04 1.41 1.18 3fduA1 GLY 185 H -0.05 0.29 -0.48 -0.55 8.43 7.65 3fduA1 GLY 185 HA2 -0.04 0.09 0.28 -0.51 4.01 3.83 3fduA1 GLY 185 HA3 -0.04 0.17 0.30 -0.51 4.01 3.92 3fduA1 LEU 186 H -0.09 0.25 -0.26 -0.55 8.37 7.73 3fduA1 LEU 186 HA -0.06 0.14 0.44 -0.75 4.35 4.12 3fduA1 LEU 186 HB2 -0.17 -0.03 -0.02 -0.04 1.64 1.38 3fduA1 LEU 186 HB3 -0.14 -0.07 -0.12 -0.04 1.64 1.27 3fduA1 LEU 186 HG -0.09 0.12 -0.19 -0.04 1.64 1.45 3fduA1 LEU 186 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.69 3fduA1 LEU 186 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 3fduA1 VAL 187 H -0.08 0.26 -0.25 -0.55 8.24 7.62 3fduA1 VAL 187 HA -0.07 0.14 0.67 -0.75 4.13 4.12 3fduA1 VAL 187 HB -0.03 -0.06 -0.29 -0.04 2.12 1.70 3fduA1 VAL 187 HG13 0.05 -0.03 -0.34 -0.04 0.97 0.62 3fduA1 VAL 187 HG23 0.01 -0.02 -0.32 -0.04 0.95 0.58 3fduA1 ASN 188 H -0.16 0.59 0.29 -0.55 8.53 8.70 3fduA1 ASN 188 HA -0.05 0.16 0.60 -0.75 4.76 4.72 3fduA1 ASN 188 HB2 -0.37 0.08 0.21 -0.04 2.88 2.75 3fduA1 ASN 188 HB3 -0.06 -0.04 0.02 -0.04 2.79 2.67 3fduA1 ASN 188 HD21 -0.07 0.15 0.07 -0.04 7.03 7.14 3fduA1 ASN 188 HD22 -0.04 -0.05 0.06 -0.04 7.74 7.66 3fduA1 GLU 189 H 0.06 0.26 0.16 -0.55 8.60 8.54 3fduA1 GLU 189 HA 0.08 0.13 0.60 -0.75 4.29 4.34 3fduA1 GLU 189 HB2 0.15 0.16 -0.23 -0.04 2.09 2.13 3fduA1 GLU 189 HB3 0.36 -0.08 -0.08 -0.04 1.99 2.15 3fduA1 GLU 189 HG2 0.10 -0.02 -0.43 -0.04 2.34 1.95 3fduA1 GLU 189 HG3 0.07 0.02 0.03 -0.04 2.34 2.42 3fduA1 ILE 190 H 0.07 0.20 0.10 -0.55 8.25 8.06 3fduA1 ILE 190 HA 0.09 0.29 0.88 -0.75 4.18 4.69 3fduA1 ILE 190 HB 0.05 0.01 0.10 -0.04 1.89 2.00 3fduA1 ILE 190 HG12 0.09 0.01 -0.19 -0.04 1.49 1.36 3fduA1 ILE 190 HG13 0.06 0.02 -0.19 -0.04 1.21 1.06 3fduA1 ILE 190 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.72 3fduA1 ILE 190 HD13 0.06 -0.01 -0.25 -0.04 0.88 0.63 3fduA1 VAL 191 H 0.06 0.62 0.32 -0.55 8.24 8.69 3fduA1 VAL 191 HA 0.01 0.27 0.98 -0.75 4.13 4.63 3fduA1 VAL 191 HB -0.04 -0.12 -0.01 -0.04 2.12 1.90 3fduA1 VAL 191 HG13 -0.00 0.03 -0.30 -0.04 0.97 0.66 3fduA1 VAL 191 HG23 -0.01 0.00 -0.30 -0.04 0.95 0.61 3fduA1 GLU 192 H -0.02 0.19 0.11 -0.55 8.60 8.33 3fduA1 GLU 192 HA -0.02 0.08 0.54 -0.75 4.29 4.14 3fduA1 ASP 193 H -0.05 0.14 -0.16 -0.55 8.40 7.78 3fduA1 ASP 193 HA -0.08 0.21 0.85 -0.75 4.63 4.85 3fduA1 ASP 193 HB2 -0.04 0.12 -0.08 -0.04 2.71 2.67 3fduA1 ASP 193 HB3 -0.04 -0.00 0.14 -0.04 2.70 2.75 3fduA1 ALA 194 H -0.12 0.26 -0.09 -0.55 8.40 7.91 3fduA1 ALA 194 HA 0.02 0.08 0.12 -0.75 4.34 3.80 3fduA1 ALA 194 HB3 -0.01 0.03 -0.18 -0.04 1.41 1.21 3fduA1 TYR 195 H -0.09 0.07 -0.24 -0.55 8.29 7.48 3fduA1 TYR 195 HA 0.00 0.16 0.32 -0.75 4.56 4.29 3fduA1 TYR 195 HB2 -0.01 -0.04 -0.04 -0.04 3.06 2.93 3fduA1 TYR 195 HB3 -0.00 0.09 -0.08 -0.04 2.98 2.95 3fduA1 TYR 195 HD2 -0.00 -0.06 -0.24 -0.04 7.15 6.81 3fduA1 TYR 195 HE2 -0.02 0.07 -0.29 -0.04 6.85 6.56 3fduA1 ALA 196 H 0.05 0.04 -0.20 -0.55 8.40 7.74 3fduA1 ALA 196 HA 0.02 0.12 0.52 -0.75 4.34 4.25 3fduA1 ALA 196 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3fduA1 THR 197 H -0.07 0.56 -0.20 -0.55 8.28 8.02 3fduA1 THR 197 HA -0.18 0.03 0.33 -0.75 4.39 3.82 3fduA1 THR 197 HB -0.32 0.09 0.02 -0.04 4.32 4.08 3fduA1 THR 197 HG23 -0.94 0.01 -0.17 -0.04 1.22 0.08 3fduA1 ALA 198 H -0.03 0.45 -0.23 -0.55 8.40 8.04 3fduA1 ALA 198 HA 0.10 0.04 0.30 -0.75 4.34 4.03 3fduA1 ALA 198 HB3 0.15 0.03 -0.02 -0.04 1.41 1.53 3fduA1 GLN 199 H 0.01 0.38 -0.33 -0.55 8.47 7.98 3fduA1 GLN 199 HA 0.02 0.07 0.45 -0.75 4.36 4.14 3fduA1 GLN 199 HB2 0.02 0.01 0.04 -0.04 2.15 2.17 3fduA1 GLN 199 HB3 0.01 0.05 0.16 -0.04 2.02 2.20 3fduA1 GLN 199 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.27 3fduA1 GLN 199 HG3 0.01 0.00 -0.30 -0.04 2.39 2.06 3fduA1 GLN 199 HE21 0.01 0.07 -0.04 -0.04 6.97 6.96 3fduA1 GLN 199 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 3fduA1 ALA 200 H -0.04 0.57 -0.09 -0.55 8.40 8.30 3fduA1 ALA 200 HA 0.00 0.03 0.40 -0.75 4.34 4.02 3fduA1 ALA 200 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.37 3fduA1 THR 201 H -0.04 0.59 -0.18 -0.55 8.28 8.10 3fduA1 THR 201 HA 0.10 0.02 0.57 -0.75 4.39 4.34 3fduA1 THR 201 HB 0.17 0.09 0.06 -0.04 4.32 4.60 3fduA1 THR 201 HG23 0.27 -0.01 -0.08 -0.04 1.22 1.35 3fduA1 ALA 202 H 0.07 0.56 -0.17 -0.55 8.40 8.31 3fduA1 ALA 202 HA 0.06 0.03 0.39 -0.75 4.34 4.06 3fduA1 ALA 202 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 3fduA1 GLN 203 H 0.04 0.44 -0.25 -0.55 8.47 8.16 3fduA1 GLN 203 HA 0.03 0.08 0.42 -0.75 4.36 4.13 3fduA1 GLN 203 HB2 0.04 0.06 0.14 -0.04 2.15 2.35 3fduA1 GLN 203 HB3 0.04 -0.04 -0.06 -0.04 2.02 1.92 3fduA1 GLN 203 HG2 0.02 -0.00 0.02 -0.04 2.40 2.39 3fduA1 GLN 203 HG3 0.02 0.05 0.01 -0.04 2.39 2.43 3fduA1 GLN 203 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.82 3fduA1 GLN 203 HE22 0.02 0.06 -0.01 -0.04 7.69 7.72 3fduA1 HIS 204 H 0.13 0.52 -0.13 -0.55 8.41 8.38 3fduA1 HIS 204 HA 0.01 -0.00 0.50 -0.75 4.63 4.38 3fduA1 HIS 204 HB2 0.01 -0.03 0.13 -0.04 3.26 3.33 3fduA1 HIS 204 HB3 0.02 0.11 0.20 -0.04 3.20 3.49 3fduA1 HIS 204 HD2 0.03 0.00 -0.06 -0.04 6.97 6.90 3fduA1 HIS 204 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 3fduA1 LEU 205 H 0.04 0.56 -0.17 -0.55 8.37 8.24 3fduA1 LEU 205 HA -0.19 -0.01 0.42 -0.75 4.35 3.81 3fduA1 LEU 205 HB2 0.01 0.10 0.09 -0.04 1.64 1.79 3fduA1 LEU 205 HB3 -0.02 -0.01 0.00 -0.04 1.64 1.57 3fduA1 LEU 205 HG 0.06 0.16 0.01 -0.04 1.64 1.83 3fduA1 LEU 205 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 3fduA1 LEU 205 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.72 3fduA1 THR 206 H -0.00 0.44 -0.20 -0.55 8.28 7.96 3fduA1 THR 206 HA -0.02 0.05 0.43 -0.75 4.39 4.10 3fduA1 THR 206 HB -0.00 -0.08 0.12 -0.04 4.32 4.32 3fduA1 THR 206 HG23 0.01 0.11 -0.02 -0.04 1.22 1.28 3fduA1 ALA 207 H -0.03 0.36 -0.39 -0.55 8.40 7.79 3fduA1 ALA 207 HA -0.01 0.06 0.75 -0.75 4.34 4.39 3fduA1 ALA 207 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 3fduA1 LEU 208 H -0.08 0.44 -0.42 -0.55 8.37 7.76 3fduA1 LEU 208 HA -0.05 0.05 0.69 -0.75 4.35 4.29 3fduA1 LEU 208 HB2 -0.10 0.12 0.07 -0.04 1.64 1.70 3fduA1 LEU 208 HB3 -0.07 -0.08 0.11 -0.04 1.64 1.56 3fduA1 LEU 208 HG -0.31 0.22 -0.02 -0.04 1.64 1.48 3fduA1 LEU 208 HD13 -0.30 -0.04 -0.05 -0.04 0.93 0.50 3fduA1 LEU 208 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 3fduA1 PRO 209 HA -0.01 0.10 0.47 -0.51 4.44 4.48 3fduA1 PRO 209 HB2 -0.01 -0.21 0.15 -0.04 2.28 2.18 3fduA1 PRO 209 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 3fduA1 PRO 209 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 3fduA1 PRO 209 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 3fduA1 PRO 209 HD2 -0.02 0.07 0.21 -0.04 3.68 3.89 3fduA1 PRO 209 HD3 -0.02 0.19 0.24 -0.04 3.65 4.02 3fduA1 LEU 210 H -0.01 0.19 0.25 -0.55 8.37 8.26 3fduA1 LEU 210 HA -0.01 0.20 0.48 -0.75 4.35 4.26 3fduA1 LEU 210 HB2 -0.00 0.13 0.18 -0.04 1.64 1.90 3fduA1 LEU 210 HB3 -0.00 -0.09 0.16 -0.04 1.64 1.66 3fduA1 LEU 210 HG -0.00 -0.06 0.09 -0.04 1.64 1.63 3fduA1 LEU 210 HD13 0.00 0.04 0.08 -0.04 0.93 1.01 3fduA1 LEU 210 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 3fduA1 ALA 211 H -0.00 0.06 -0.10 -0.55 8.40 7.81 3fduA1 ALA 211 HA -0.00 0.15 0.45 -0.75 4.34 4.19 3fduA1 ALA 211 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 3fduA1 SER 212 H -0.00 0.07 -0.18 -0.55 8.46 7.81 3fduA1 SER 212 HA -0.00 0.04 0.51 -0.75 4.49 4.28 3fduA1 SER 212 HB2 -0.01 0.17 0.13 -0.04 3.95 4.19 3fduA1 SER 212 HB3 -0.01 0.03 -0.05 -0.04 3.93 3.86 3fduA1 LEU 213 H -0.01 0.48 -0.14 -0.55 8.37 8.15 3fduA1 LEU 213 HA -0.00 0.01 0.57 -0.75 4.35 4.17 3fduA1 LEU 213 HB2 -0.01 0.10 0.17 -0.04 1.64 1.86 3fduA1 LEU 213 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 3fduA1 LEU 213 HG -0.02 -0.04 0.00 -0.04 1.64 1.54 3fduA1 LEU 213 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 3fduA1 LEU 213 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 3fduA1 LYS 214 H -0.00 0.62 0.01 -0.55 8.42 8.49 3fduA1 LYS 214 HA 0.00 0.25 0.51 -0.75 4.32 4.33 3fduA1 LYS 214 HB2 0.00 0.09 0.17 -0.04 1.87 2.09 3fduA1 LYS 214 HB3 0.00 -0.04 0.19 -0.04 1.79 1.91 3fduA1 LYS 214 HG2 0.01 -0.07 -0.13 -0.04 1.46 1.23 3fduA1 LYS 214 HG3 0.01 0.09 0.07 -0.04 1.46 1.58 3fduA1 LYS 214 HD2 0.00 0.04 -0.00 -0.04 1.69 1.70 3fduA1 LYS 214 HD3 0.00 -0.08 -0.00 -0.04 1.68 1.56 3fduA1 LYS 214 HE2 0.01 0.05 0.01 -0.04 2.99 3.01 3fduA1 LYS 214 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 3fduA1 GLN 215 H 0.00 0.53 -0.13 -0.55 8.47 8.33 3fduA1 GLN 215 HA 0.01 0.02 0.46 -0.75 4.36 4.10 3fduA1 GLN 215 HB2 0.00 -0.01 0.14 -0.04 2.15 2.23 3fduA1 GLN 215 HB3 0.00 0.07 0.19 -0.04 2.02 2.24 3fduA1 GLN 215 HG2 0.00 -0.05 -0.02 -0.04 2.40 2.30 3fduA1 GLN 215 HG3 0.01 -0.00 -0.27 -0.04 2.39 2.08 3fduA1 GLN 215 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 3fduA1 GLN 215 HE22 0.01 -0.07 0.16 -0.04 7.69 7.75 3fduA1 THR 216 H 0.00 0.54 -0.18 -0.55 8.28 8.09 3fduA1 THR 216 HA 0.01 -0.03 0.47 -0.75 4.39 4.09 3fduA1 THR 216 HB 0.01 0.11 0.20 -0.04 4.32 4.59 3fduA1 THR 216 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 3fduA1 LYS 217 H 0.01 0.60 -0.06 -0.55 8.42 8.42 3fduA1 LYS 217 HA 0.01 -0.02 0.51 -0.75 4.32 4.07 3fduA1 LYS 217 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 3fduA1 LYS 217 HB3 0.01 0.18 0.17 -0.04 1.79 2.11 3fduA1 LYS 217 HG2 0.01 0.02 -0.14 -0.04 1.46 1.30 3fduA1 LYS 217 HG3 0.01 -0.12 0.04 -0.04 1.46 1.36 3fduA1 LYS 217 HD2 0.01 -0.18 -0.12 -0.04 1.69 1.35 3fduA1 LYS 217 HD3 0.01 0.19 -0.31 -0.04 1.68 1.53 3fduA1 LYS 217 HE2 0.01 0.18 -0.04 -0.04 2.99 3.10 3fduA1 LYS 217 HE3 0.01 -0.11 -0.04 -0.04 2.99 2.80 3fduA1 ALA 218 H 0.01 0.46 -0.23 -0.55 8.40 8.10 3fduA1 ALA 218 HA 0.02 0.06 0.31 -0.75 4.34 3.98 3fduA1 ALA 218 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 3fduA1 LEU 219 H 0.02 0.50 -0.16 -0.55 8.37 8.18 3fduA1 LEU 219 HA 0.05 -0.01 0.52 -0.75 4.35 4.16 3fduA1 LEU 219 HB2 0.02 0.17 0.20 -0.04 1.64 1.98 3fduA1 LEU 219 HB3 0.01 -0.08 -0.01 -0.04 1.64 1.52 3fduA1 LEU 219 HG 0.01 0.05 0.08 -0.04 1.64 1.74 3fduA1 LEU 219 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 3fduA1 LEU 219 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.85 3fduA1 MET 220 H 0.04 0.58 -0.07 -0.55 8.47 8.46 3fduA1 MET 220 HA 0.08 -0.03 0.54 -0.75 4.52 4.36 3fduA1 MET 220 HB2 0.03 0.15 0.13 -0.04 2.15 2.42 3fduA1 MET 220 HB3 0.03 -0.05 0.07 -0.04 2.03 2.04 3fduA1 MET 220 HG2 0.02 -0.10 0.05 -0.04 2.63 2.57 3fduA1 MET 220 HG3 0.02 0.31 0.11 -0.04 2.56 2.96 3fduA1 MET 220 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 3fduA1 LYS 221 H 0.05 0.54 -0.36 -0.55 8.42 8.09 3fduA1 LYS 221 HA -0.02 0.08 0.87 -0.75 4.32 4.49 3fduA1 LYS 221 HB2 0.01 0.10 0.15 -0.04 1.87 2.08 3fduA1 LYS 221 HB3 -0.02 -0.14 0.17 -0.04 1.79 1.76 3fduA1 LYS 221 HG2 0.00 -0.04 -0.17 -0.04 1.46 1.21 3fduA1 LYS 221 HG3 0.01 0.14 -0.02 -0.04 1.46 1.55 3fduA1 LYS 221 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 3fduA1 LYS 221 HD3 0.00 0.09 0.00 -0.04 1.68 1.73 3fduA1 LYS 221 HE2 -0.01 -0.09 0.06 -0.04 2.99 2.91 3fduA1 LYS 221 HE3 -0.01 -0.10 0.00 -0.04 2.99 2.84 3fduA1 HIS 222 H 0.20 0.36 -0.50 -0.55 8.41 7.93 3fduA1 HIS 222 HA 0.00 0.13 0.40 -0.75 4.63 4.41 3fduA1 HIS 222 HB2 0.00 -0.10 0.11 -0.04 3.26 3.24 3fduA1 HIS 222 HB3 0.00 0.22 0.20 -0.04 3.20 3.58 3fduA1 HIS 222 HD2 0.00 0.26 0.04 -0.04 6.97 7.23 3fduA1 HIS 222 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 3fduA1 ASP 223 H -0.59 0.19 -0.33 -0.55 8.40 7.12 3fduA1 ASP 223 HA -0.18 0.13 0.74 -0.75 4.63 4.56 3fduA1 ASP 223 HB2 -0.16 -0.13 0.16 -0.04 2.71 2.54 3fduA1 ASP 223 HB3 -0.47 0.05 0.04 -0.04 2.70 2.27 3fduA1 LEU 224 H -0.08 0.62 -0.40 -0.55 8.37 7.96 3fduA1 LEU 224 HA -0.04 0.04 0.33 -0.75 4.35 3.92 3fduA1 LEU 224 HB2 -0.02 0.30 0.16 -0.04 1.64 2.04 3fduA1 LEU 224 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 3fduA1 LEU 224 HG -0.01 -0.14 -0.17 -0.04 1.64 1.28 3fduA1 LEU 224 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.80 3fduA1 LEU 224 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.86 3fduA1 ASP 225 H -0.03 0.20 -0.24 -0.55 8.40 7.78 3fduA1 ASP 225 HA -0.01 0.07 0.37 -0.75 4.63 4.31 3fduA1 ASP 225 HB2 -0.01 0.01 0.07 -0.04 2.71 2.74 3fduA1 ASP 225 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.61 3fduA1 GLN 226 H -0.04 0.21 -0.16 -0.55 8.47 7.93 3fduA1 GLN 226 HA -0.02 0.02 0.52 -0.75 4.36 4.13 3fduA1 GLN 226 HB2 -0.05 0.18 0.10 -0.04 2.15 2.34 3fduA1 GLN 226 HB3 -0.02 -0.04 -0.02 -0.04 2.02 1.90 3fduA1 GLN 226 HG2 -0.02 0.03 0.03 -0.04 2.40 2.40 3fduA1 GLN 226 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.34 3fduA1 GLN 226 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 3fduA1 GLN 226 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 3fduA1 ILE 227 H -0.04 0.51 -0.15 -0.55 8.25 8.03 3fduA1 ILE 227 HA -0.01 -0.03 0.55 -0.75 4.18 3.94 3fduA1 ILE 227 HB -0.02 0.18 0.14 -0.04 1.89 2.15 3fduA1 ILE 227 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.35 3fduA1 ILE 227 HG13 -0.05 0.06 -0.07 -0.04 1.21 1.10 3fduA1 ILE 227 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.79 3fduA1 ILE 227 HD13 -0.04 0.03 -0.06 -0.04 0.88 0.77 3fduA1 ILE 228 H -0.01 0.75 -0.02 -0.55 8.25 8.42 3fduA1 ILE 228 HA 0.00 0.01 0.45 -0.75 4.18 3.88 3fduA1 ILE 228 HB -0.01 0.13 0.18 -0.04 1.89 2.15 3fduA1 ILE 228 HG12 -0.01 0.28 0.06 -0.04 1.49 1.78 3fduA1 ILE 228 HG13 -0.00 -0.03 -0.03 -0.04 1.21 1.11 3fduA1 ILE 228 HG23 -0.00 -0.03 -0.09 -0.04 0.93 0.77 3fduA1 ILE 228 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 3fduA1 GLU 229 H -0.01 0.61 -0.09 -0.55 8.60 8.57 3fduA1 GLU 229 HA -0.00 -0.02 0.45 -0.75 4.29 3.96 3fduA1 GLU 229 HB2 -0.01 0.10 0.17 -0.04 2.09 2.31 3fduA1 GLU 229 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.87 3fduA1 GLU 229 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 3fduA1 GLU 229 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 3fduA1 CYS 230 H 0.01 0.54 -0.29 -0.55 8.50 8.21 3fduA1 CYS 230 HA 0.07 0.01 0.50 -0.75 4.58 4.40 3fduA1 CYS 230 HB2 0.02 0.10 0.13 -0.04 2.97 3.19 3fduA1 CYS 230 HB3 0.02 0.15 0.21 -0.04 2.97 3.32 3fduA1 ILE 231 H 0.01 0.77 -0.03 -0.55 8.25 8.46 3fduA1 ILE 231 HA 0.01 -0.22 0.41 -0.75 4.18 3.64 3fduA1 ILE 231 HB 0.01 0.24 0.17 -0.04 1.89 2.27 3fduA1 ILE 231 HG12 0.03 -0.32 -0.25 -0.04 1.49 0.92 3fduA1 ILE 231 HG13 0.02 0.10 -0.06 -0.04 1.21 1.23 3fduA1 ILE 231 HG23 0.09 -0.04 -0.06 -0.04 0.93 0.88 3fduA1 ILE 231 HD13 0.02 0.04 -0.19 -0.04 0.88 0.70 3fduA1 ASP 232 H -0.02 0.55 -0.28 -0.55 8.40 8.11 3fduA1 ASP 232 HA -0.18 -0.03 0.32 -0.75 4.63 3.99 3fduA1 ASP 232 HB2 -0.02 0.14 0.14 -0.04 2.71 2.93 3fduA1 ASP 232 HB3 -0.05 -0.07 0.01 -0.04 2.70 2.55 3fduA1 HIS 233 H 0.06 0.54 -0.10 -0.55 8.41 8.36 3fduA1 HIS 233 HA -0.06 0.03 0.43 -0.75 4.63 4.28 3fduA1 HIS 233 HB2 -0.03 0.02 0.11 -0.04 3.26 3.32 3fduA1 HIS 233 HB3 -0.03 0.09 0.19 -0.04 3.20 3.41 3fduA1 HIS 233 HD2 -0.00 -0.00 -0.07 -0.04 6.97 6.85 3fduA1 HIS 233 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 3fduA1 GLU 234 H -0.07 0.67 -0.06 -0.55 8.60 8.59 3fduA1 GLU 234 HA -0.21 0.03 0.55 -0.75 4.29 3.90 3fduA1 GLU 234 HB2 -0.05 0.13 0.13 -0.04 2.09 2.26 3fduA1 GLU 234 HB3 -0.02 0.11 -0.07 -0.04 1.99 1.97 3fduA1 GLU 234 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 3fduA1 GLU 234 HG3 -0.00 0.16 -0.00 -0.04 2.34 2.45 3fduA1 ALA 235 H -0.31 0.48 -0.29 -0.55 8.40 7.73 3fduA1 ALA 235 HA -0.73 -0.02 0.32 -0.75 4.34 3.16 3fduA1 ALA 235 HB3 -1.14 0.06 -0.05 -0.04 1.41 0.24 3fduA1 GLU 236 H -0.20 0.37 -0.30 -0.55 8.60 7.93 3fduA1 GLU 236 HA -0.07 -0.00 0.47 -0.75 4.29 3.93 3fduA1 GLU 236 HB2 -0.05 -0.03 0.15 -0.04 2.09 2.12 3fduA1 GLU 236 HB3 -0.06 0.16 0.21 -0.04 1.99 2.26 3fduA1 GLU 236 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.17 3fduA1 GLU 236 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.31 3fduA1 ILE 237 H -0.18 0.42 -0.07 -0.55 8.25 7.87 3fduA1 ILE 237 HA -0.04 0.03 0.48 -0.75 4.18 3.89 3fduA1 ILE 237 HB -0.14 0.08 0.17 -0.04 1.89 1.97 3fduA1 ILE 237 HG12 -0.06 -0.02 0.04 -0.04 1.49 1.41 3fduA1 ILE 237 HG13 -0.25 0.02 0.09 -0.04 1.21 1.04 3fduA1 ILE 237 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 3fduA1 ILE 237 HD13 -0.20 -0.01 -0.00 -0.04 0.88 0.63 3fduA1 PHE 238 H 0.08 0.67 -0.14 -0.55 8.34 8.40 3fduA1 PHE 238 HA -0.02 -0.03 0.34 -0.75 4.62 4.16 3fduA1 PHE 238 HB2 -0.01 0.15 0.03 -0.04 3.15 3.27 3fduA1 PHE 238 HB3 0.02 0.09 0.14 -0.04 3.06 3.27 3fduA1 PHE 238 HD2 -0.01 0.15 -0.21 -0.04 7.28 7.17 3fduA1 PHE 238 HE2 -0.26 -0.02 -0.03 -0.04 7.38 7.02 3fduA1 PHE 238 HZ -0.18 -0.05 -0.03 -0.04 7.32 7.02 3fduA1 MET 239 H 0.14 0.55 -0.12 -0.55 8.47 8.49 3fduA1 MET 239 HA 0.19 -0.01 0.56 -0.75 4.52 4.50 3fduA1 MET 239 HB2 0.06 0.09 0.17 -0.04 2.15 2.43 3fduA1 MET 239 HB3 0.09 0.04 0.04 -0.04 2.03 2.16 3fduA1 MET 239 HG2 0.20 0.04 0.09 -0.04 2.63 2.92 3fduA1 MET 239 HG3 0.13 -0.01 0.05 -0.04 2.56 2.68 3fduA1 MET 239 HE3 0.22 0.01 0.02 -0.04 2.10 2.30 3fduA1 GLN 240 H 0.01 0.44 -0.14 -0.55 8.47 8.24 3fduA1 GLN 240 HA -0.00 0.03 0.50 -0.75 4.36 4.13 3fduA1 GLN 240 HB2 -0.02 0.22 0.18 -0.04 2.15 2.49 3fduA1 GLN 240 HB3 -0.01 -0.06 -0.01 -0.04 2.02 1.90 3fduA1 GLN 240 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.36 3fduA1 GLN 240 HG3 -0.01 0.23 0.10 -0.04 2.39 2.67 3fduA1 GLN 240 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 3fduA1 GLN 240 HE22 0.00 0.00 -0.06 -0.04 7.69 7.59 3fduA1 ARG 241 H -0.06 0.42 -0.14 -0.55 8.46 8.13 3fduA1 ARG 241 HA -0.05 0.01 0.66 -0.75 4.34 4.21 3fduA1 ARG 241 HB2 -0.26 -0.02 0.16 -0.04 1.90 1.74 3fduA1 ARG 241 HB3 -0.11 0.37 0.24 -0.04 1.80 2.27 3fduA1 ARG 241 HG2 -0.07 0.15 0.10 -0.04 1.67 1.81 3fduA1 ARG 241 HG3 -0.12 -0.17 -0.14 -0.04 1.67 1.20 3fduA1 ARG 241 HD2 -0.04 -0.09 -0.05 -0.04 3.22 3.00 3fduA1 ARG 241 HD3 -0.05 0.08 -0.15 -0.04 3.22 3.06 3fduA1 VAL 242 H -0.11 0.59 0.08 -0.55 8.24 8.26 3fduA1 VAL 242 HA 0.04 0.00 0.45 -0.75 4.13 3.87 3fduA1 VAL 242 HB 0.14 0.07 0.18 -0.04 2.12 2.46 3fduA1 VAL 242 HG13 0.22 -0.01 -0.18 -0.04 0.97 0.96 3fduA1 VAL 242 HG23 0.10 0.01 0.01 -0.04 0.95 1.02 3fduA1 GLN 243 H 0.01 0.51 -0.30 -0.55 8.47 8.14 3fduA1 GLN 243 HA -0.03 0.14 0.69 -0.75 4.36 4.40 3fduA1 GLN 243 HB2 -0.00 0.07 0.12 -0.04 2.15 2.30 3fduA1 GLN 243 HB3 -0.02 -0.10 0.13 -0.04 2.02 1.99 3fduA1 GLN 243 HG2 -0.04 0.03 0.03 -0.04 2.40 2.38 3fduA1 GLN 243 HG3 0.02 0.02 0.02 -0.04 2.39 2.40 3fduA1 GLN 243 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.84 3fduA1 GLN 243 HE22 -0.03 -0.01 0.02 -0.04 7.69 7.64 3fduA1 SER 244 H -0.02 0.35 -0.44 -0.55 8.46 7.81 3fduA1 SER 244 HA -0.01 0.10 0.49 -0.75 4.49 4.31 3fduA1 SER 244 HB2 -0.01 -0.13 0.19 -0.04 3.95 3.96 3fduA1 SER 244 HB3 -0.02 0.19 0.28 -0.04 3.93 4.33 3fduA1 PRO 245 HA -0.01 0.14 0.46 -0.51 4.44 4.51 3fduA1 PRO 245 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 3fduA1 PRO 245 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 3fduA1 PRO 245 HG2 -0.01 0.01 0.13 -0.04 2.03 2.12 3fduA1 PRO 245 HG3 -0.01 0.09 0.14 -0.04 2.03 2.20 3fduA1 PRO 245 HD2 -0.01 0.04 0.27 -0.04 3.68 3.95 3fduA1 PRO 245 HD3 -0.01 0.24 0.28 -0.04 3.65 4.12 3fduA1 GLU 246 H -0.01 0.15 -0.12 -0.55 8.60 8.07 3fduA1 GLU 246 HA 0.00 0.05 0.48 -0.75 4.29 4.07 3fduA1 GLU 246 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 3fduA1 GLU 246 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 3fduA1 GLU 246 HG2 -0.00 0.09 -0.05 -0.04 2.34 2.34 3fduA1 GLU 246 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 3fduA1 MET 247 H -0.01 0.20 -0.37 -0.55 8.47 7.75 3fduA1 MET 247 HA 0.02 0.04 0.43 -0.75 4.52 4.25 3fduA1 MET 247 HB2 0.01 0.04 0.12 -0.04 2.15 2.28 3fduA1 MET 247 HB3 -0.01 0.22 0.08 -0.04 2.03 2.27 3fduA1 MET 247 HG2 0.02 0.09 0.09 -0.04 2.63 2.80 3fduA1 MET 247 HG3 -0.04 -0.08 -0.15 -0.04 2.56 2.26 3fduA1 MET 247 HE3 0.08 0.01 -0.04 -0.04 2.10 2.11 3fduA1 LEU 248 H -0.02 0.50 -0.07 -0.55 8.37 8.23 3fduA1 LEU 248 HA -0.04 0.04 0.47 -0.75 4.35 4.06 3fduA1 LEU 248 HB2 -0.03 0.15 0.09 -0.04 1.64 1.80 3fduA1 LEU 248 HB3 -0.02 0.05 0.13 -0.04 1.64 1.76 3fduA1 LEU 248 HG -0.02 -0.08 -0.20 -0.04 1.64 1.31 3fduA1 LEU 248 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 3fduA1 LEU 248 HD23 -0.03 0.00 0.01 -0.04 0.89 0.84 3fduA1 GLU 249 H -0.00 0.48 -0.18 -0.55 8.60 8.35 3fduA1 GLU 249 HA 0.01 0.01 0.40 -0.75 4.29 3.95 3fduA1 GLU 249 HB2 0.01 0.09 0.13 -0.04 2.09 2.29 3fduA1 GLU 249 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 3fduA1 GLU 249 HG2 -0.00 0.07 0.09 -0.04 2.34 2.46 3fduA1 GLU 249 HG3 0.00 -0.03 0.00 -0.04 2.34 2.27 3fduA1 ALA 250 H 0.02 0.51 -0.14 -0.55 8.40 8.23 3fduA1 ALA 250 HA 0.06 -0.02 0.43 -0.75 4.34 4.05 3fduA1 ALA 250 HB3 0.04 0.03 0.15 -0.04 1.41 1.58 3fduA1 VAL 251 H 0.01 0.60 -0.14 -0.55 8.24 8.17 3fduA1 VAL 251 HA 0.05 -0.02 0.39 -0.75 4.13 3.80 3fduA1 VAL 251 HB -0.04 0.11 0.15 -0.04 2.12 2.30 3fduA1 VAL 251 HG13 -0.03 -0.00 -0.05 -0.04 0.97 0.85 3fduA1 VAL 251 HG23 -0.09 0.02 0.03 -0.04 0.95 0.87 3fduA1 GLN 252 H 0.02 0.66 -0.11 -0.55 8.47 8.50 3fduA1 GLN 252 HA 0.03 -0.02 0.35 -0.75 4.36 3.96 3fduA1 GLN 252 HB2 0.02 0.10 0.23 -0.04 2.15 2.46 3fduA1 GLN 252 HB3 0.02 -0.07 0.03 -0.04 2.02 1.95 3fduA1 GLN 252 HG2 0.00 -0.07 0.04 -0.04 2.40 2.34 3fduA1 GLN 252 HG3 -0.00 0.12 0.08 -0.04 2.39 2.55 3fduA1 GLN 252 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.86 3fduA1 GLN 252 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 3fduA1 ALA 253 H 0.05 0.62 -0.11 -0.55 8.40 8.42 3fduA1 ALA 253 HA 0.03 -0.03 0.40 -0.75 4.34 3.99 3fduA1 ALA 253 HB3 0.05 -0.00 0.09 -0.04 1.41 1.51 3fduA1 PHE 254 H 0.21 0.57 -0.07 -0.55 8.34 8.50 3fduA1 PHE 254 HA 0.01 -0.06 0.39 -0.75 4.62 4.22 3fduA1 PHE 254 HB2 0.02 0.03 0.15 -0.04 3.15 3.31 3fduA1 PHE 254 HB3 0.02 0.08 0.15 -0.04 3.06 3.27 3fduA1 PHE 254 HD2 0.03 0.04 -0.16 -0.04 7.28 7.14 3fduA1 PHE 254 HE2 0.03 -0.05 -0.03 -0.04 7.38 7.29 3fduA1 PHE 254 HZ 0.02 -0.07 -0.01 -0.04 7.32 7.22 3fduA1 MET 255 H 0.18 0.67 -0.35 -0.55 8.47 8.42 3fduA1 MET 255 HA 0.14 -0.02 0.26 -0.75 4.52 4.15 3fduA1 MET 255 HB2 0.07 0.14 0.09 -0.04 2.15 2.41 3fduA1 MET 255 HB3 0.07 -0.11 0.05 -0.04 2.03 2.00 3fduA1 MET 255 HG2 0.16 0.15 -0.00 -0.04 2.63 2.89 3fduA1 MET 255 HG3 0.07 -0.05 -0.06 -0.04 2.56 2.47 3fduA1 MET 255 HE3 0.07 -0.01 -0.01 -0.04 2.10 2.10