============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 11 1.000 -3.412 13.836 -14.406 -99.200 -91.000 PHE 13 1.000 -5.811 2.500 -12.613 -99.200 -91.000 PHE 32 1.000 10.373 5.166 1.175 -99.200 -91.000 TYR 41 0.840 9.581 13.851 21.361 -99.200 -91.000 HIS 52 0.900 19.946 21.171 -6.953 -99.200 -91.000 TRP 55 1.040 11.096 19.221 4.356 -99.200 -91.000 TRP6 55 1.020 10.590 17.751 6.141 -99.200 -91.000 HIS 58 0.900 20.858 20.682 9.960 -99.200 -91.000 TYR 62 0.840 10.574 20.794 10.375 -99.200 -91.000 TYR 64 0.840 12.779 21.861 0.232 -99.200 -91.000 TRP 75 1.040 18.430 14.533 -1.049 -99.200 -91.000 TRP6 75 1.020 17.659 13.148 0.709 -99.200 -91.000 PHE 82 1.000 9.014 9.584 -8.642 -99.200 -91.000 HIS 83 0.900 11.585 16.407 -13.819 -99.200 -91.000 TYR 95 0.840 -0.502 26.455 -10.549 -99.200 -91.000 PHE 98 1.000 5.464 22.646 -9.622 -99.200 -91.000 TYR 108 0.840 1.815 8.983 5.027 -99.200 -91.000 HIS 117 0.900 2.813 19.089 7.598 -99.200 -91.000 PHE 140 1.000 -4.245 17.066 2.671 -99.200 -91.000 PHE 142 1.000 -8.729 20.869 3.268 -99.200 -91.000 HIS 158 0.900 -2.833 2.951 -6.919 -99.200 -91.000 TRP 164 1.040 -2.113 19.973 -1.975 -99.200 -91.000 TRP6 164 1.020 -4.341 20.072 -1.193 -99.200 -91.000 PHE 171 1.000 -6.319 26.824 2.986 -99.200 -91.000 TYR 172 0.840 -0.763 25.563 10.732 -99.200 -91.000 HIS 173 0.900 -0.156 20.578 4.592 -99.200 -91.000 PHE 182 1.000 -3.322 -7.118 -0.939 -99.200 -91.000 HIS 183 0.900 -3.224 -0.564 -4.231 -99.200 -91.000 TYR 191 0.840 5.460 3.328 -1.302 -99.200 -91.000 PHE 195 1.000 6.633 15.003 -8.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fdiA1 LEU 15 HA 0.11 -0.10 0.20 -0.75 4.35 3.81 2fdiA1 LEU 15 HB2 0.09 -0.01 0.05 -0.04 1.64 1.73 2fdiA1 LEU 15 HB3 0.13 0.01 0.05 -0.04 1.64 1.79 2fdiA1 LEU 15 HG 0.12 -0.05 -0.24 -0.04 1.64 1.43 2fdiA1 LEU 15 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.92 2fdiA1 LEU 15 HD23 0.07 0.00 -0.02 -0.04 0.89 0.89 2fdiA1 ALA 16 H 0.10 0.15 -0.02 -0.55 8.40 8.08 2fdiA1 ALA 16 HA 0.32 0.13 0.67 -0.75 4.34 4.72 2fdiA1 ALA 16 HB3 0.06 0.04 -0.05 -0.04 1.41 1.41 2fdiA1 ALA 17 H 0.20 0.18 0.07 -0.55 8.40 8.31 2fdiA1 ALA 17 HA 0.04 0.04 0.47 -0.75 4.34 4.13 2fdiA1 ALA 17 HB3 0.07 0.01 0.13 -0.04 1.41 1.59 2fdiA1 GLY 18 H -0.01 0.17 0.24 -0.55 8.43 8.28 2fdiA1 GLY 18 HA2 -0.02 0.00 0.32 -0.51 4.01 3.81 2fdiA1 GLY 18 HA3 -0.04 0.09 0.60 -0.51 4.01 4.14 2fdiA1 ALA 19 H -0.04 0.48 -0.27 -0.55 8.40 8.03 2fdiA1 ALA 19 HA -0.22 0.21 0.85 -0.75 4.34 4.42 2fdiA1 ALA 19 HB3 -0.22 -0.01 -0.01 -0.04 1.41 1.14 2fdiA1 VAL 20 H -0.41 0.58 0.31 -0.55 8.24 8.17 2fdiA1 VAL 20 HA -0.19 0.15 0.95 -0.75 4.13 4.29 2fdiA1 VAL 20 HB -0.24 -0.08 0.28 -0.04 2.12 2.04 2fdiA1 VAL 20 HG13 -0.17 -0.01 -0.08 -0.04 0.97 0.67 2fdiA1 VAL 20 HG23 -0.09 0.08 -0.04 -0.04 0.95 0.86 2fdiA1 ILE 21 H -0.21 0.22 0.10 -0.55 8.25 7.80 2fdiA1 ILE 21 HA -0.36 0.15 0.96 -0.75 4.18 4.19 2fdiA1 ILE 21 HB -0.14 -0.00 0.17 -0.04 1.89 1.88 2fdiA1 ILE 21 HG12 -0.43 0.02 -0.13 -0.04 1.49 0.91 2fdiA1 ILE 21 HG13 -0.30 -0.03 -0.16 -0.04 1.21 0.67 2fdiA1 ILE 21 HG23 -0.14 -0.02 -0.14 -0.04 0.93 0.59 2fdiA1 ILE 21 HD13 -0.08 0.01 -0.05 -0.04 0.88 0.72 2fdiA1 LEU 22 H -0.24 0.94 0.37 -0.55 8.37 8.89 2fdiA1 LEU 22 HA -0.08 0.17 0.91 -0.75 4.35 4.60 2fdiA1 LEU 22 HB2 -0.28 -0.04 0.28 -0.04 1.64 1.55 2fdiA1 LEU 22 HB3 -0.10 -0.02 0.12 -0.04 1.64 1.59 2fdiA1 LEU 22 HG -0.30 0.01 -0.30 -0.04 1.64 1.00 2fdiA1 LEU 22 HD13 -0.79 0.00 -0.04 -0.04 0.93 0.05 2fdiA1 LEU 22 HD23 -0.15 0.04 -0.10 -0.04 0.89 0.64 2fdiA1 ARG 23 H -0.04 0.24 0.00 -0.55 8.46 8.11 2fdiA1 ARG 23 HA -0.01 -0.07 0.49 -0.75 4.34 4.00 2fdiA1 ARG 23 HB2 -0.01 0.04 0.11 -0.04 1.90 2.00 2fdiA1 ARG 23 HB3 0.00 0.01 0.02 -0.04 1.80 1.80 2fdiA1 ARG 23 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.60 2fdiA1 ARG 23 HG3 -0.04 0.04 -0.01 -0.04 1.67 1.62 2fdiA1 ARG 23 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 2fdiA1 ARG 23 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2fdiA1 ARG 24 H 0.03 0.09 -0.06 -0.55 8.46 7.97 2fdiA1 ARG 24 HA 0.08 0.02 0.20 -0.75 4.34 3.89 2fdiA1 ARG 24 HB2 0.00 0.22 0.01 -0.04 1.90 2.09 2fdiA1 ARG 24 HB3 -0.01 -0.06 0.16 -0.04 1.80 1.85 2fdiA1 ARG 24 HG2 0.01 -0.12 -0.40 -0.04 1.67 1.12 2fdiA1 ARG 24 HG3 -0.04 0.02 -0.10 -0.04 1.67 1.51 2fdiA1 ARG 24 HD2 0.07 -0.00 0.05 -0.04 3.22 3.29 2fdiA1 ARG 24 HD3 0.07 0.05 -0.01 -0.04 3.22 3.29 2fdiA1 PHE 25 H 0.17 0.31 -0.43 -0.55 8.34 7.84 2fdiA1 PHE 25 HA -0.01 0.05 0.36 -0.75 4.62 4.27 2fdiA1 PHE 25 HB2 -0.06 0.09 0.10 -0.04 3.15 3.24 2fdiA1 PHE 25 HB3 -0.06 -0.01 0.15 -0.04 3.06 3.09 2fdiA1 PHE 25 HD2 -0.05 -0.00 -0.09 -0.04 7.28 7.10 2fdiA1 PHE 25 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.27 2fdiA1 PHE 25 HZ -0.03 0.02 -0.24 -0.04 7.32 7.02 2fdiA1 ALA 26 H 0.10 0.73 -0.06 -0.55 8.40 8.62 2fdiA1 ALA 26 HA -0.06 0.14 0.78 -0.75 4.34 4.45 2fdiA1 ALA 26 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2fdiA1 PHE 27 H 0.12 0.59 -0.39 -0.55 8.34 8.11 2fdiA1 PHE 27 HA -0.06 0.01 0.39 -0.75 4.62 4.20 2fdiA1 PHE 27 HB2 -0.00 0.06 0.17 -0.04 3.15 3.34 2fdiA1 PHE 27 HB3 -0.03 0.06 0.14 -0.04 3.06 3.19 2fdiA1 PHE 27 HD2 0.09 0.02 -0.08 -0.04 7.28 7.27 2fdiA1 PHE 27 HE2 0.08 -0.00 -0.02 -0.04 7.38 7.39 2fdiA1 PHE 27 HZ 0.04 -0.00 -0.00 -0.04 7.32 7.32 2fdiA1 ASN 28 H 0.05 0.24 -0.10 -0.55 8.53 8.17 2fdiA1 ASN 28 HA -0.10 0.10 0.47 -0.75 4.76 4.48 2fdiA1 ASN 28 HB2 -0.05 0.04 0.06 -0.04 2.88 2.89 2fdiA1 ASN 28 HB3 -0.02 0.01 0.02 -0.04 2.79 2.75 2fdiA1 ASN 28 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 2fdiA1 ASN 28 HD22 -0.04 0.03 0.03 -0.04 7.74 7.71 2fdiA1 ALA 29 H -0.08 0.18 -0.34 -0.55 8.40 7.62 2fdiA1 ALA 29 HA -0.04 0.15 0.71 -0.75 4.34 4.41 2fdiA1 ALA 29 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 2fdiA1 ALA 30 H -0.13 0.35 -0.37 -0.55 8.40 7.70 2fdiA1 ALA 30 HA -0.06 0.02 0.30 -0.75 4.34 3.85 2fdiA1 ALA 30 HB3 -0.08 0.03 0.09 -0.04 1.41 1.42 2fdiA1 GLU 31 H -0.06 0.24 -0.12 -0.55 8.60 8.11 2fdiA1 GLU 31 HA 0.02 0.07 0.41 -0.75 4.29 4.04 2fdiA1 GLU 31 HB2 -0.03 0.02 0.08 -0.04 2.09 2.12 2fdiA1 GLU 31 HB3 0.00 0.04 -0.00 -0.04 1.99 1.98 2fdiA1 GLU 31 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 2fdiA1 GLU 31 HG3 -0.06 0.02 0.06 -0.04 2.34 2.31 2fdiA1 GLN 32 H -0.00 0.18 -0.22 -0.55 8.47 7.89 2fdiA1 GLN 32 HA 0.03 0.06 0.45 -0.75 4.36 4.14 2fdiA1 GLN 32 HB2 0.02 0.02 0.10 -0.04 2.15 2.24 2fdiA1 GLN 32 HB3 0.03 0.14 0.11 -0.04 2.02 2.25 2fdiA1 GLN 32 HG2 0.04 0.01 -0.00 -0.04 2.40 2.40 2fdiA1 GLN 32 HG3 0.07 -0.06 -0.17 -0.04 2.39 2.19 2fdiA1 GLN 32 HE21 0.02 0.06 0.01 -0.04 6.97 7.01 2fdiA1 GLN 32 HE22 0.04 -0.08 0.01 -0.04 7.69 7.62 2fdiA1 LEU 33 H 0.04 0.65 -0.13 -0.55 8.37 8.37 2fdiA1 LEU 33 HA 0.25 -0.05 0.33 -0.75 4.35 4.13 2fdiA1 LEU 33 HB2 0.00 0.14 0.06 -0.04 1.64 1.79 2fdiA1 LEU 33 HB3 -0.02 -0.02 -0.10 -0.04 1.64 1.46 2fdiA1 LEU 33 HG 0.02 0.19 -0.10 -0.04 1.64 1.71 2fdiA1 LEU 33 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.62 2fdiA1 LEU 33 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.64 2fdiA1 ILE 34 H 0.03 0.57 -0.18 -0.55 8.25 8.11 2fdiA1 ILE 34 HA -0.08 0.02 0.40 -0.75 4.18 3.76 2fdiA1 ILE 34 HB 0.03 0.12 0.14 -0.04 1.89 2.13 2fdiA1 ILE 34 HG12 -0.02 -0.03 -0.07 -0.04 1.49 1.33 2fdiA1 ILE 34 HG13 0.03 0.14 0.02 -0.04 1.21 1.36 2fdiA1 ILE 34 HG23 0.01 0.03 -0.08 -0.04 0.93 0.84 2fdiA1 ILE 34 HD13 0.11 -0.01 -0.17 -0.04 0.88 0.77 2fdiA1 ARG 35 H 0.03 0.44 -0.16 -0.55 8.46 8.22 2fdiA1 ARG 35 HA 0.02 0.06 0.47 -0.75 4.34 4.13 2fdiA1 ARG 35 HB2 0.03 0.09 0.18 -0.04 1.90 2.15 2fdiA1 ARG 35 HB3 0.02 -0.04 0.04 -0.04 1.80 1.78 2fdiA1 ARG 35 HG2 0.02 -0.01 0.05 -0.04 1.67 1.68 2fdiA1 ARG 35 HG3 0.02 0.24 0.08 -0.04 1.67 1.97 2fdiA1 ARG 35 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 2fdiA1 ARG 35 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 2fdiA1 ASP 36 H 0.06 0.53 -0.18 -0.55 8.40 8.27 2fdiA1 ASP 36 HA -0.03 0.03 0.50 -0.75 4.63 4.37 2fdiA1 ASP 36 HB2 0.15 0.12 0.12 -0.04 2.71 3.05 2fdiA1 ASP 36 HB3 -0.24 -0.04 0.04 -0.04 2.70 2.43 2fdiA1 ILE 37 H 0.07 0.44 -0.22 -0.55 8.25 7.99 2fdiA1 ILE 37 HA 0.07 0.04 0.45 -0.75 4.18 3.99 2fdiA1 ILE 37 HB -0.13 0.10 0.13 -0.04 1.89 1.95 2fdiA1 ILE 37 HG12 0.21 -0.02 -0.06 -0.04 1.49 1.58 2fdiA1 ILE 37 HG13 0.25 0.17 -0.02 -0.04 1.21 1.56 2fdiA1 ILE 37 HG23 -0.10 -0.00 -0.20 -0.04 0.93 0.59 2fdiA1 ILE 37 HD13 -0.24 -0.03 -0.16 -0.04 0.88 0.41 2fdiA1 ASN 38 H 0.00 0.47 -0.23 -0.55 8.53 8.23 2fdiA1 ASN 38 HA 0.08 0.04 0.38 -0.75 4.76 4.50 2fdiA1 ASN 38 HB2 0.02 0.17 0.17 -0.04 2.88 3.20 2fdiA1 ASN 38 HB3 0.04 -0.04 0.00 -0.04 2.79 2.75 2fdiA1 ASN 38 HD21 0.05 -0.05 -0.03 -0.04 7.03 6.95 2fdiA1 ASN 38 HD22 0.03 -0.05 0.02 -0.04 7.74 7.70 2fdiA1 ASP 39 H -0.01 0.32 -0.23 -0.55 8.40 7.93 2fdiA1 ASP 39 HA -0.01 0.04 0.40 -0.75 4.63 4.31 2fdiA1 ASP 39 HB2 -0.02 0.04 0.12 -0.04 2.71 2.82 2fdiA1 ASP 39 HB3 -0.06 0.08 0.13 -0.04 2.70 2.81 2fdiA1 VAL 40 H -0.07 0.54 -0.17 -0.55 8.24 7.99 2fdiA1 VAL 40 HA -0.05 -0.01 0.47 -0.75 4.13 3.78 2fdiA1 VAL 40 HB -0.09 0.08 0.18 -0.04 2.12 2.24 2fdiA1 VAL 40 HG13 -0.07 0.00 -0.15 -0.04 0.97 0.72 2fdiA1 VAL 40 HG23 -0.22 0.02 0.05 -0.04 0.95 0.76 2fdiA1 ALA 41 H -0.05 0.60 -0.15 -0.55 8.40 8.25 2fdiA1 ALA 41 HA -0.12 0.33 0.18 -0.75 4.34 3.97 2fdiA1 ALA 41 HB3 0.02 -0.03 0.06 -0.04 1.41 1.42 2fdiA1 SER 42 H -0.00 0.29 -0.69 -0.55 8.46 7.51 2fdiA1 SER 42 HA 0.02 0.00 0.40 -0.75 4.49 4.16 2fdiA1 SER 42 HB2 0.01 -0.11 0.08 -0.04 3.95 3.90 2fdiA1 SER 42 HB3 0.02 0.05 0.12 -0.04 3.93 4.07 2fdiA1 GLN 43 H -0.01 0.41 -0.24 -0.55 8.47 8.09 2fdiA1 GLN 43 HA -0.01 0.08 0.78 -0.75 4.36 4.45 2fdiA1 GLN 43 HB2 -0.01 -0.07 0.09 -0.04 2.15 2.12 2fdiA1 GLN 43 HB3 0.01 0.06 0.19 -0.04 2.02 2.24 2fdiA1 GLN 43 HG2 -0.02 0.06 -0.11 -0.04 2.40 2.29 2fdiA1 GLN 43 HG3 -0.02 -0.05 0.06 -0.04 2.39 2.34 2fdiA1 GLN 43 HE21 0.01 -0.07 -0.17 -0.04 6.97 6.70 2fdiA1 GLN 43 HE22 -0.02 0.19 -0.14 -0.04 7.69 7.68 2fdiA1 SER 44 H 0.01 0.61 0.12 -0.55 8.46 8.65 2fdiA1 SER 44 HA -0.00 0.12 0.86 -0.75 4.49 4.71 2fdiA1 SER 44 HB2 0.17 0.04 0.25 -0.04 3.95 4.37 2fdiA1 SER 44 HB3 0.29 -0.07 0.16 -0.04 3.93 4.26 2fdiA1 PRO 45 HA 0.02 0.07 0.51 -0.51 4.44 4.53 2fdiA1 PRO 45 HB2 0.06 -0.02 -0.03 -0.04 2.28 2.25 2fdiA1 PRO 45 HB3 0.07 -0.04 0.10 -0.04 2.02 2.11 2fdiA1 PRO 45 HG2 0.02 -0.05 0.01 -0.04 2.03 1.97 2fdiA1 PRO 45 HG3 0.03 0.17 -0.03 -0.04 2.03 2.15 2fdiA1 PRO 45 HD2 0.01 -0.03 0.10 -0.04 3.68 3.72 2fdiA1 PRO 45 HD3 -0.00 0.35 -0.28 -0.04 3.65 3.67 2fdiA1 PHE 46 H 0.22 0.03 0.16 -0.55 8.34 8.20 2fdiA1 PHE 46 HA 0.10 0.23 0.39 -0.75 4.62 4.58 2fdiA1 PHE 46 HB2 0.08 -0.05 0.09 -0.04 3.15 3.23 2fdiA1 PHE 46 HB3 0.06 -0.05 -0.12 -0.04 3.06 2.91 2fdiA1 PHE 46 HD2 0.10 -0.02 -0.25 -0.04 7.28 7.07 2fdiA1 PHE 46 HE2 0.14 0.03 -0.25 -0.04 7.38 7.27 2fdiA1 PHE 46 HZ 0.21 -0.06 -0.19 -0.04 7.32 7.24 2fdiA1 ARG 47 H 0.22 0.58 0.43 -0.55 8.46 9.15 2fdiA1 ARG 47 HA 0.12 0.10 0.66 -0.75 4.34 4.46 2fdiA1 ARG 47 HB2 0.08 -0.03 0.05 -0.04 1.90 1.95 2fdiA1 ARG 47 HB3 0.10 0.14 -0.24 -0.04 1.80 1.77 2fdiA1 ARG 47 HG2 0.10 -0.08 -0.44 -0.04 1.67 1.21 2fdiA1 ARG 47 HG3 0.09 -0.04 -0.09 -0.04 1.67 1.59 2fdiA1 ARG 47 HD2 0.17 0.08 0.25 -0.04 3.22 3.67 2fdiA1 ARG 47 HD3 0.19 -0.11 -0.00 -0.04 3.22 3.26 2fdiA1 GLN 48 H 0.07 0.18 0.11 -0.55 8.47 8.28 2fdiA1 GLN 48 HA 0.07 0.19 0.89 -0.75 4.36 4.75 2fdiA1 GLN 48 HB2 0.04 -0.10 0.19 -0.04 2.15 2.24 2fdiA1 GLN 48 HB3 0.04 0.19 0.08 -0.04 2.02 2.29 2fdiA1 GLN 48 HG2 0.01 0.21 -0.36 -0.04 2.40 2.22 2fdiA1 GLN 48 HG3 0.03 -0.18 -0.16 -0.04 2.39 2.05 2fdiA1 GLN 48 HE21 0.01 -0.12 0.01 -0.04 6.97 6.83 2fdiA1 GLN 48 HE22 0.01 0.33 0.10 -0.04 7.69 8.09 2fdiA1 MET 49 H 0.10 0.19 0.19 -0.55 8.47 8.40 2fdiA1 MET 49 HA 0.06 0.07 0.41 -0.75 4.52 4.30 2fdiA1 MET 49 HB2 0.14 -0.02 0.05 -0.04 2.15 2.27 2fdiA1 MET 49 HB3 0.06 -0.01 0.07 -0.04 2.03 2.11 2fdiA1 MET 49 HG2 0.10 0.02 0.02 -0.04 2.63 2.74 2fdiA1 MET 49 HG3 0.14 0.10 0.10 -0.04 2.56 2.85 2fdiA1 MET 49 HE3 0.18 0.06 0.01 -0.04 2.10 2.30 2fdiA1 VAL 50 H 0.03 0.17 0.14 -0.55 8.24 8.03 2fdiA1 VAL 50 HA 0.06 0.20 0.73 -0.75 4.13 4.37 2fdiA1 VAL 50 HB -0.00 -0.01 0.03 -0.04 2.12 2.10 2fdiA1 VAL 50 HG13 -0.00 0.03 -0.31 -0.04 0.97 0.66 2fdiA1 VAL 50 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 2fdiA1 THR 51 H 0.12 0.60 0.24 -0.55 8.28 8.69 2fdiA1 THR 51 HA 0.16 0.14 0.48 -0.75 4.39 4.42 2fdiA1 THR 51 HB 0.16 0.02 0.14 -0.04 4.32 4.60 2fdiA1 THR 51 HG23 0.20 0.05 0.05 -0.04 1.22 1.48 2fdiA1 PRO 52 HA -0.05 0.15 0.42 -0.51 4.44 4.45 2fdiA1 PRO 52 HB2 -0.09 -0.05 0.03 -0.04 2.28 2.12 2fdiA1 PRO 52 HB3 -0.10 0.17 0.05 -0.04 2.02 2.10 2fdiA1 PRO 52 HG2 -0.47 -0.07 0.08 -0.04 2.03 1.53 2fdiA1 PRO 52 HG3 -0.23 0.35 0.24 -0.04 2.03 2.36 2fdiA1 PRO 52 HD2 -0.09 0.05 0.20 -0.04 3.68 3.79 2fdiA1 PRO 52 HD3 -0.05 0.13 0.26 -0.04 3.65 3.94 2fdiA1 GLY 53 H 0.07 0.01 -0.42 -0.55 8.43 7.54 2fdiA1 GLY 53 HA2 0.07 0.12 0.44 -0.51 4.01 4.13 2fdiA1 GLY 53 HA3 0.15 -0.04 0.23 -0.51 4.01 3.85 2fdiA1 GLY 54 H 0.08 0.69 -0.32 -0.55 8.43 8.33 2fdiA1 GLY 54 HA2 -0.04 0.04 0.19 -0.51 4.01 3.69 2fdiA1 GLY 54 HA3 -0.09 0.13 0.67 -0.51 4.01 4.21 2fdiA1 TYR 55 H 0.19 0.06 0.04 -0.55 8.29 8.03 2fdiA1 TYR 55 HA 0.01 0.22 1.01 -0.75 4.56 5.05 2fdiA1 TYR 55 HB2 0.03 -0.10 0.01 -0.04 3.06 2.95 2fdiA1 TYR 55 HB3 0.02 0.08 -0.08 -0.04 2.98 2.96 2fdiA1 TYR 55 HD2 0.01 -0.08 -0.30 -0.04 7.15 6.74 2fdiA1 TYR 55 HE2 0.00 0.03 -0.06 -0.04 6.85 6.78 2fdiA1 THR 56 H 0.05 0.15 0.11 -0.55 8.28 8.04 2fdiA1 THR 56 HA 0.06 0.15 0.50 -0.75 4.39 4.34 2fdiA1 THR 56 HB 0.04 -0.06 0.11 -0.04 4.32 4.36 2fdiA1 THR 56 HG23 0.03 0.11 -0.13 -0.04 1.22 1.19 2fdiA1 MET 57 H 0.07 0.67 0.29 -0.55 8.47 8.96 2fdiA1 MET 57 HA 0.05 -0.02 0.53 -0.75 4.52 4.33 2fdiA1 MET 57 HB2 0.06 0.06 0.19 -0.04 2.15 2.42 2fdiA1 MET 57 HB3 0.02 -0.10 0.16 -0.04 2.03 2.07 2fdiA1 MET 57 HG2 0.08 -0.06 0.06 -0.04 2.63 2.67 2fdiA1 MET 57 HG3 0.11 0.12 0.10 -0.04 2.56 2.84 2fdiA1 MET 57 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 2fdiA1 SER 58 H 0.01 0.09 0.26 -0.55 8.46 8.28 2fdiA1 SER 58 HA 0.01 0.14 0.57 -0.75 4.49 4.45 2fdiA1 SER 58 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 2fdiA1 SER 58 HB3 0.02 0.04 0.14 -0.04 3.93 4.09 2fdiA1 VAL 59 H -0.06 0.01 0.04 -0.55 8.24 7.68 2fdiA1 VAL 59 HA -0.29 0.13 0.65 -0.75 4.13 3.87 2fdiA1 VAL 59 HB -0.18 -0.06 0.03 -0.04 2.12 1.88 2fdiA1 VAL 59 HG13 -0.59 0.04 -0.18 -0.04 0.97 0.19 2fdiA1 VAL 59 HG23 -0.32 0.04 -0.11 -0.04 0.95 0.51 2fdiA1 ALA 60 H -0.19 0.53 0.36 -0.55 8.40 8.56 2fdiA1 ALA 60 HA 0.06 0.17 0.69 -0.75 4.34 4.51 2fdiA1 ALA 60 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 2fdiA1 MET 61 H 0.19 0.67 0.41 -0.55 8.47 9.20 2fdiA1 MET 61 HA 0.33 0.38 1.27 -0.75 4.52 5.75 2fdiA1 MET 61 HB2 0.16 -0.03 0.07 -0.04 2.15 2.31 2fdiA1 MET 61 HB3 0.11 0.02 0.16 -0.04 2.03 2.28 2fdiA1 MET 61 HG2 0.04 0.01 -0.19 -0.04 2.63 2.44 2fdiA1 MET 61 HG3 0.07 -0.05 -0.48 -0.04 2.56 2.06 2fdiA1 MET 61 HE3 -0.20 -0.01 -0.13 -0.04 2.10 1.72 2fdiA1 THR 62 H 0.03 0.57 0.50 -0.55 8.28 8.83 2fdiA1 THR 62 HA 0.08 0.09 0.45 -0.75 4.39 4.26 2fdiA1 THR 62 HB -0.29 0.08 -0.13 -0.04 4.32 3.94 2fdiA1 THR 62 HG23 -0.56 -0.02 -0.17 -0.04 1.22 0.42 2fdiA1 ASN 63 H -0.07 0.29 0.26 -0.55 8.53 8.46 2fdiA1 ASN 63 HA -0.26 0.25 1.12 -0.75 4.76 5.11 2fdiA1 ASN 63 HB2 -2.24 -0.01 0.00 -0.04 2.88 0.59 2fdiA1 ASN 63 HB3 -0.77 0.11 0.10 -0.04 2.79 2.19 2fdiA1 ASN 63 HD21 -0.39 0.44 -0.01 -0.04 7.03 7.03 2fdiA1 ASN 63 HD22 -1.79 -0.03 -0.13 -0.04 7.74 5.74 2fdiA1 CYS 64 H -0.16 0.47 0.39 -0.55 8.50 8.65 2fdiA1 CYS 64 HA 0.07 0.30 0.60 -0.75 4.58 4.79 2fdiA1 CYS 64 HB2 -0.08 0.15 -0.23 -0.04 2.97 2.76 2fdiA1 CYS 64 HB3 -0.08 0.01 -0.09 -0.04 2.97 2.78 2fdiA1 GLY 65 H 0.06 0.77 0.11 -0.55 8.43 8.83 2fdiA1 GLY 65 HA2 0.06 -0.18 0.30 -0.51 4.01 3.68 2fdiA1 GLY 65 HA3 0.03 0.11 0.74 -0.51 4.01 4.38 2fdiA1 HIS 66 H 0.17 0.09 0.19 -0.55 8.41 8.32 2fdiA1 HIS 66 HA 0.09 0.04 0.47 -0.75 4.63 4.48 2fdiA1 HIS 66 HB2 0.05 -0.07 0.19 -0.04 3.26 3.39 2fdiA1 HIS 66 HB3 0.03 0.05 0.28 -0.04 3.20 3.52 2fdiA1 HIS 66 HD2 0.07 0.02 0.12 -0.04 6.97 7.14 2fdiA1 HIS 66 HE1 0.03 0.00 -0.03 -0.04 7.75 7.70 2fdiA1 LEU 67 H 0.02 0.54 0.15 -0.55 8.37 8.54 2fdiA1 LEU 67 HA 0.01 0.27 0.80 -0.75 4.35 4.67 2fdiA1 LEU 67 HB2 -0.09 -0.09 -0.12 -0.04 1.64 1.30 2fdiA1 LEU 67 HB3 0.07 -0.03 -0.19 -0.04 1.64 1.45 2fdiA1 LEU 67 HG -0.43 -0.07 -0.31 -0.04 1.64 0.79 2fdiA1 LEU 67 HD13 -0.08 -0.02 -0.26 -0.04 0.93 0.52 2fdiA1 LEU 67 HD23 -0.15 0.03 -0.31 -0.04 0.89 0.42 2fdiA1 GLY 68 H 0.14 0.57 0.21 -0.55 8.43 8.80 2fdiA1 GLY 68 HA2 -0.46 0.08 0.82 -0.51 4.01 3.94 2fdiA1 GLY 68 HA3 -1.62 0.07 0.20 -0.51 4.01 2.15 2fdiA1 TRP 69 H -0.07 0.10 0.06 -0.55 7.97 7.52 2fdiA1 TRP 69 HA -0.55 0.13 0.55 -0.75 4.62 3.99 2fdiA1 TRP 69 HB2 -0.36 -0.03 0.00 -0.04 3.23 2.80 2fdiA1 TRP 69 HB3 -0.25 -0.02 0.04 -0.04 3.23 2.96 2fdiA1 TRP 69 HD1 -0.94 -0.02 -0.14 -0.04 7.22 6.09 2fdiA1 TRP 69 HE1 -0.25 -0.04 -0.08 -0.04 10.20 9.80 2fdiA1 TRP 69 HE3 -0.15 -0.01 -0.28 -0.04 7.59 7.11 2fdiA1 TRP 69 HZ2 -1.17 -0.01 -0.08 -0.04 7.44 6.14 2fdiA1 TRP 69 HZ3 -0.12 -0.02 -0.13 -0.04 7.13 6.82 2fdiA1 TRP 69 HH2 -0.39 -0.01 -0.11 -0.04 7.19 6.63 2fdiA1 THR 70 H -1.04 0.49 0.36 -0.55 8.28 7.53 2fdiA1 THR 70 HA -0.43 0.06 0.62 -0.75 4.39 3.88 2fdiA1 THR 70 HB 0.15 0.05 -0.29 -0.04 4.32 4.19 2fdiA1 THR 70 HG23 -0.06 0.04 -0.14 -0.04 1.22 1.02 2fdiA1 THR 71 H -0.23 0.09 0.18 -0.55 8.28 7.77 2fdiA1 THR 71 HA -0.16 0.13 0.89 -0.75 4.39 4.50 2fdiA1 THR 71 HB 0.01 0.09 0.15 -0.04 4.32 4.53 2fdiA1 THR 71 HG23 0.06 -0.04 -0.15 -0.04 1.22 1.06 2fdiA1 HIS 72 H -0.06 0.83 0.44 -0.55 8.41 9.08 2fdiA1 HIS 72 HA -0.08 0.17 0.73 -0.75 4.63 4.69 2fdiA1 HIS 72 HB2 -0.11 0.10 -0.35 -0.04 3.26 2.86 2fdiA1 HIS 72 HB3 -0.10 -0.14 -0.18 -0.04 3.20 2.74 2fdiA1 HIS 72 HD2 -0.05 -0.14 0.01 -0.04 6.97 6.75 2fdiA1 HIS 72 HE1 -0.03 0.04 0.00 -0.04 7.75 7.71 2fdiA1 ARG 73 H -0.79 0.16 0.14 -0.55 8.46 7.43 2fdiA1 ARG 73 HA -0.13 0.15 0.48 -0.75 4.34 4.09 2fdiA1 ARG 73 HB2 -0.19 -0.04 0.12 -0.04 1.90 1.74 2fdiA1 ARG 73 HB3 -0.10 0.04 0.06 -0.04 1.80 1.75 2fdiA1 ARG 73 HG2 -0.16 0.06 0.04 -0.04 1.67 1.56 2fdiA1 ARG 73 HG3 -0.39 -0.03 0.08 -0.04 1.67 1.30 2fdiA1 ARG 73 HD2 -0.10 0.00 0.02 -0.04 3.22 3.10 2fdiA1 ARG 73 HD3 -0.12 0.02 0.02 -0.04 3.22 3.09 2fdiA1 GLN 74 H 0.13 0.03 -0.15 -0.55 8.47 7.93 2fdiA1 GLN 74 HA -0.02 0.18 0.64 -0.75 4.36 4.41 2fdiA1 GLN 74 HB2 0.08 0.00 -0.04 -0.04 2.15 2.16 2fdiA1 GLN 74 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2fdiA1 GLN 74 HG2 0.10 -0.08 -0.03 -0.04 2.40 2.35 2fdiA1 GLN 74 HG3 0.05 0.02 -0.01 -0.04 2.39 2.42 2fdiA1 GLN 74 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 2fdiA1 GLN 74 HE22 -0.00 -0.07 -0.15 -0.04 7.69 7.43 2fdiA1 GLY 75 H -0.07 0.22 -0.51 -0.55 8.43 7.53 2fdiA1 GLY 75 HA2 -0.39 0.02 0.28 -0.51 4.01 3.41 2fdiA1 GLY 75 HA3 -0.20 0.16 0.86 -0.51 4.01 4.32 2fdiA1 TYR 76 H -0.08 0.23 0.18 -0.55 8.29 8.06 2fdiA1 TYR 76 HA -0.30 0.26 1.08 -0.75 4.56 4.84 2fdiA1 TYR 76 HB2 0.11 -0.01 0.05 -0.04 3.06 3.17 2fdiA1 TYR 76 HB3 -0.07 0.03 0.07 -0.04 2.98 2.96 2fdiA1 TYR 76 HD2 -0.07 0.05 0.00 -0.04 7.15 7.10 2fdiA1 TYR 76 HE2 0.11 -0.01 -0.01 -0.04 6.85 6.91 2fdiA1 LEU 77 H -0.47 0.58 0.32 -0.55 8.37 8.26 2fdiA1 LEU 77 HA -0.04 0.07 0.42 -0.75 4.35 4.05 2fdiA1 LEU 77 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 2fdiA1 LEU 77 HB3 -0.05 0.18 0.01 -0.04 1.64 1.74 2fdiA1 LEU 77 HG -0.17 -0.08 -0.41 -0.04 1.64 0.94 2fdiA1 LEU 77 HD13 -0.15 0.02 -0.42 -0.04 0.93 0.34 2fdiA1 LEU 77 HD23 -0.32 -0.01 -0.18 -0.04 0.89 0.33 2fdiA1 TYR 78 H 0.17 0.20 0.15 -0.55 8.29 8.27 2fdiA1 TYR 78 HA -0.01 0.28 0.81 -0.75 4.56 4.89 2fdiA1 TYR 78 HB2 0.03 0.07 0.06 -0.04 3.06 3.18 2fdiA1 TYR 78 HB3 0.01 -0.04 -0.15 -0.04 2.98 2.76 2fdiA1 TYR 78 HD2 0.06 0.07 -0.29 -0.04 7.15 6.95 2fdiA1 TYR 78 HE2 0.13 -0.05 -0.35 -0.04 6.85 6.53 2fdiA1 SER 79 H 0.21 0.63 0.33 -0.55 8.46 9.09 2fdiA1 SER 79 HA 0.08 0.20 0.85 -0.75 4.49 4.86 2fdiA1 SER 79 HB2 0.05 0.00 -0.13 -0.04 3.95 3.82 2fdiA1 SER 79 HB3 0.25 0.10 0.06 -0.04 3.93 4.29 2fdiA1 PRO 80 HA 0.13 0.38 0.77 -0.51 4.44 5.21 2fdiA1 PRO 80 HB2 0.03 0.00 0.10 -0.04 2.28 2.38 2fdiA1 PRO 80 HB3 -0.17 0.01 0.09 -0.04 2.02 1.91 2fdiA1 PRO 80 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 2fdiA1 PRO 80 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 2fdiA1 PRO 80 HD2 0.03 0.10 0.24 -0.04 3.68 4.00 2fdiA1 PRO 80 HD3 0.01 0.15 0.09 -0.04 3.65 3.85 2fdiA1 ILE 81 H 0.03 0.07 -0.25 -0.55 8.25 7.55 2fdiA1 ILE 81 HA -0.31 0.20 0.77 -0.75 4.18 4.09 2fdiA1 ILE 81 HB -0.09 -0.06 -0.09 -0.04 1.89 1.60 2fdiA1 ILE 81 HG12 -0.04 -0.10 -0.30 -0.04 1.49 1.00 2fdiA1 ILE 81 HG13 -0.06 -0.00 -0.15 -0.04 1.21 0.96 2fdiA1 ILE 81 HG23 -0.19 0.02 -0.53 -0.04 0.93 0.19 2fdiA1 ILE 81 HD13 -0.08 0.05 -0.25 -0.04 0.88 0.56 2fdiA1 ASP 82 H -0.79 0.84 0.12 -0.55 8.40 8.02 2fdiA1 ASP 82 HA -1.82 0.12 0.48 -0.75 4.63 2.65 2fdiA1 ASP 82 HB2 -1.50 0.13 0.01 -0.04 2.71 1.31 2fdiA1 ASP 82 HB3 -0.62 -0.06 0.20 -0.04 2.70 2.17 2fdiA1 PRO 83 HA -0.10 0.08 0.35 -0.51 4.44 4.26 2fdiA1 PRO 83 HB2 -0.01 0.02 0.02 -0.04 2.28 2.26 2fdiA1 PRO 83 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2fdiA1 PRO 83 HG2 0.03 -0.02 0.06 -0.04 2.03 2.06 2fdiA1 PRO 83 HG3 0.09 0.07 0.08 -0.04 2.03 2.22 2fdiA1 PRO 83 HD2 -0.10 0.05 0.25 -0.04 3.68 3.84 2fdiA1 PRO 83 HD3 0.05 0.31 0.24 -0.04 3.65 4.21 2fdiA1 GLN 84 H -0.16 0.04 -0.32 -0.55 8.47 7.48 2fdiA1 GLN 84 HA -0.05 0.16 0.65 -0.75 4.36 4.37 2fdiA1 GLN 84 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.10 2fdiA1 GLN 84 HB3 -0.05 -0.00 0.06 -0.04 2.02 1.99 2fdiA1 GLN 84 HG2 -0.02 0.04 -0.22 -0.04 2.40 2.16 2fdiA1 GLN 84 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.34 2fdiA1 GLN 84 HE21 0.04 0.04 -0.08 -0.04 6.97 6.93 2fdiA1 GLN 84 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 2fdiA1 THR 85 H -0.20 0.02 -0.03 -0.55 8.28 7.52 2fdiA1 THR 85 HA -0.08 0.18 0.70 -0.75 4.39 4.44 2fdiA1 THR 85 HB -0.10 0.03 0.13 -0.04 4.32 4.35 2fdiA1 THR 85 HG23 -0.08 0.05 0.10 -0.04 1.22 1.25 2fdiA1 ASN 86 H -0.19 0.47 -0.13 -0.55 8.53 8.12 2fdiA1 ASN 86 HA -0.15 0.03 0.18 -0.75 4.76 4.08 2fdiA1 ASN 86 HB2 -0.08 0.21 -0.04 -0.04 2.88 2.94 2fdiA1 ASN 86 HB3 -0.07 -0.10 0.14 -0.04 2.79 2.72 2fdiA1 ASN 86 HD21 -0.06 0.04 -0.02 -0.04 7.03 6.95 2fdiA1 ASN 86 HD22 -0.08 -0.06 -0.04 -0.04 7.74 7.52 2fdiA1 LYS 87 H -0.22 0.01 -0.33 -0.55 8.42 7.32 2fdiA1 LYS 87 HA -0.11 0.15 0.79 -0.75 4.32 4.39 2fdiA1 LYS 87 HB2 -0.13 0.01 -0.04 -0.04 1.87 1.66 2fdiA1 LYS 87 HB3 -0.09 0.02 0.09 -0.04 1.79 1.77 2fdiA1 LYS 87 HG2 -0.07 -0.00 -0.12 -0.04 1.46 1.23 2fdiA1 LYS 87 HG3 -0.09 0.23 -0.21 -0.04 1.46 1.36 2fdiA1 LYS 87 HD2 -0.05 -0.05 0.01 -0.04 1.69 1.57 2fdiA1 LYS 87 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.55 2fdiA1 LYS 87 HE2 -0.04 -0.06 0.04 -0.04 2.99 2.90 2fdiA1 LYS 87 HE3 -0.06 0.02 0.05 -0.04 2.99 2.95 2fdiA1 PRO 88 HA -0.17 0.22 0.64 -0.51 4.44 4.62 2fdiA1 PRO 88 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2fdiA1 PRO 88 HB3 0.03 0.09 0.16 -0.04 2.02 2.27 2fdiA1 PRO 88 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 2fdiA1 PRO 88 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 2fdiA1 PRO 88 HD2 -0.05 0.08 0.18 -0.04 3.68 3.85 2fdiA1 PRO 88 HD3 -0.07 0.12 0.21 -0.04 3.65 3.87 2fdiA1 TRP 89 H 0.06 0.28 0.12 -0.55 7.97 7.89 2fdiA1 TRP 89 HA -0.02 0.04 0.45 -0.75 4.62 4.34 2fdiA1 TRP 89 HB2 0.00 0.20 -0.16 -0.04 3.23 3.23 2fdiA1 TRP 89 HB3 -0.01 0.11 -0.19 -0.04 3.23 3.10 2fdiA1 TRP 89 HD1 -0.02 0.14 -0.26 -0.04 7.22 7.04 2fdiA1 TRP 89 HE1 -0.01 0.21 -0.22 -0.04 10.20 10.13 2fdiA1 TRP 89 HE3 -0.03 0.22 0.12 -0.04 7.59 7.85 2fdiA1 TRP 89 HZ2 -0.03 0.05 -0.13 -0.04 7.44 7.29 2fdiA1 TRP 89 HZ3 -0.03 0.05 0.08 -0.04 7.13 7.19 2fdiA1 TRP 89 HH2 -0.01 -0.01 -0.00 -0.04 7.19 7.13 2fdiA1 PRO 90 HA 0.05 0.00 0.44 -0.51 4.44 4.42 2fdiA1 PRO 90 HB2 0.00 -0.01 0.13 -0.04 2.28 2.36 2fdiA1 PRO 90 HB3 -0.00 -0.03 0.17 -0.04 2.02 2.11 2fdiA1 PRO 90 HG2 0.04 0.12 0.25 -0.04 2.03 2.41 2fdiA1 PRO 90 HG3 0.04 0.00 0.14 -0.04 2.03 2.17 2fdiA1 PRO 90 HD2 0.28 0.48 0.42 -0.04 3.68 4.82 2fdiA1 PRO 90 HD3 0.22 0.10 0.25 -0.04 3.65 4.18 2fdiA1 ALA 91 H 0.02 0.06 0.14 -0.55 8.40 8.08 2fdiA1 ALA 91 HA 0.06 0.09 0.43 -0.75 4.34 4.17 2fdiA1 ALA 91 HB3 0.02 0.00 0.04 -0.04 1.41 1.44 2fdiA1 MET 92 H 0.04 0.10 0.11 -0.55 8.47 8.17 2fdiA1 MET 92 HA -0.09 0.12 0.37 -0.75 4.52 4.17 2fdiA1 MET 92 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 2fdiA1 MET 92 HB3 0.06 -0.02 0.12 -0.04 2.03 2.14 2fdiA1 MET 92 HG2 -0.82 0.02 -0.10 -0.04 2.63 1.69 2fdiA1 MET 92 HG3 -0.05 0.06 -0.23 -0.04 2.56 2.30 2fdiA1 MET 92 HE3 0.03 0.01 -0.26 -0.04 2.10 1.83 2fdiA1 PRO 93 HA -0.06 0.10 0.44 -0.51 4.44 4.41 2fdiA1 PRO 93 HB2 -0.16 -0.17 0.02 -0.04 2.28 1.93 2fdiA1 PRO 93 HB3 -0.23 0.14 0.10 -0.04 2.02 1.99 2fdiA1 PRO 93 HG2 -1.32 -0.16 0.04 -0.04 2.03 0.54 2fdiA1 PRO 93 HG3 -1.19 0.14 0.01 -0.04 2.03 0.95 2fdiA1 PRO 93 HD2 -0.55 0.05 0.18 -0.04 3.68 3.31 2fdiA1 PRO 93 HD3 -0.38 0.41 0.21 -0.04 3.65 3.84 2fdiA1 GLN 94 H 0.02 0.19 0.15 -0.55 8.47 8.29 2fdiA1 GLN 94 HA 0.12 0.14 0.38 -0.75 4.36 4.25 2fdiA1 GLN 94 HB2 0.04 0.07 0.14 -0.04 2.15 2.36 2fdiA1 GLN 94 HB3 0.05 -0.04 0.09 -0.04 2.02 2.08 2fdiA1 GLN 94 HG2 0.03 0.04 -0.02 -0.04 2.40 2.40 2fdiA1 GLN 94 HG3 0.05 -0.04 -0.16 -0.04 2.39 2.20 2fdiA1 GLN 94 HE21 0.01 0.07 -0.01 -0.04 6.97 6.99 2fdiA1 GLN 94 HE22 0.05 -0.08 -0.00 -0.04 7.69 7.62 2fdiA1 SER 95 H 0.09 0.12 -0.14 -0.55 8.46 7.98 2fdiA1 SER 95 HA 0.10 0.07 0.32 -0.75 4.49 4.23 2fdiA1 SER 95 HB2 0.15 0.03 -0.08 -0.04 3.95 4.00 2fdiA1 SER 95 HB3 0.10 0.02 0.01 -0.04 3.93 4.02 2fdiA1 PHE 96 H 0.40 0.13 -0.50 -0.55 8.34 7.82 2fdiA1 PHE 96 HA 0.19 0.03 0.33 -0.75 4.62 4.42 2fdiA1 PHE 96 HB2 0.11 0.23 0.04 -0.04 3.15 3.49 2fdiA1 PHE 96 HB3 0.39 0.03 -0.12 -0.04 3.06 3.32 2fdiA1 PHE 96 HD2 0.03 -0.09 -0.13 -0.04 7.28 7.06 2fdiA1 PHE 96 HE2 -0.05 0.06 -0.08 -0.04 7.38 7.28 2fdiA1 PHE 96 HZ -0.04 0.03 -0.14 -0.04 7.32 7.14 2fdiA1 HIS 97 H 0.26 0.46 -0.11 -0.55 8.41 8.48 2fdiA1 HIS 97 HA -0.02 0.04 0.34 -0.75 4.63 4.24 2fdiA1 HIS 97 HB2 0.07 0.07 0.08 -0.04 3.26 3.45 2fdiA1 HIS 97 HB3 0.02 0.00 -0.05 -0.04 3.20 3.14 2fdiA1 HIS 97 HD2 -0.04 -0.03 0.04 -0.04 6.97 6.90 2fdiA1 HIS 97 HE1 0.03 -0.02 0.01 -0.04 7.75 7.73 2fdiA1 ASN 98 H 0.14 0.65 -0.16 -0.55 8.53 8.61 2fdiA1 ASN 98 HA 0.04 0.05 0.39 -0.75 4.76 4.49 2fdiA1 ASN 98 HB2 0.06 0.04 0.08 -0.04 2.88 3.02 2fdiA1 ASN 98 HB3 0.03 -0.04 -0.03 -0.04 2.79 2.71 2fdiA1 ASN 98 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.92 2fdiA1 ASN 98 HD22 0.04 -0.05 -0.11 -0.04 7.74 7.58 2fdiA1 LEU 99 H 0.04 0.51 -0.16 -0.55 8.37 8.20 2fdiA1 LEU 99 HA 0.05 0.02 0.47 -0.75 4.35 4.13 2fdiA1 LEU 99 HB2 0.02 -0.03 0.09 -0.04 1.64 1.69 2fdiA1 LEU 99 HB3 -0.02 0.12 0.13 -0.04 1.64 1.83 2fdiA1 LEU 99 HG 0.05 0.00 -0.30 -0.04 1.64 1.35 2fdiA1 LEU 99 HD13 0.10 -0.03 -0.03 -0.04 0.93 0.93 2fdiA1 LEU 99 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2fdiA1 CYS 100 H -0.24 0.62 -0.10 -0.55 8.50 8.23 2fdiA1 CYS 100 HA -0.30 -0.02 0.35 -0.75 4.58 3.86 2fdiA1 CYS 100 HB2 -1.68 0.02 0.05 -0.04 2.97 1.32 2fdiA1 CYS 100 HB3 -0.43 0.12 0.08 -0.04 2.97 2.69 2fdiA1 GLN 101 H -0.03 0.53 -0.23 -0.55 8.47 8.19 2fdiA1 GLN 101 HA 0.05 0.10 0.41 -0.75 4.36 4.16 2fdiA1 GLN 101 HB2 0.03 0.08 0.12 -0.04 2.15 2.33 2fdiA1 GLN 101 HB3 0.02 0.06 0.15 -0.04 2.02 2.22 2fdiA1 GLN 101 HG2 0.03 -0.06 -0.21 -0.04 2.40 2.12 2fdiA1 GLN 101 HG3 0.02 0.07 0.03 -0.04 2.39 2.47 2fdiA1 GLN 101 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 2fdiA1 GLN 101 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.59 2fdiA1 ARG 102 H 0.05 0.47 -0.13 -0.55 8.46 8.30 2fdiA1 ARG 102 HA 0.08 0.02 0.41 -0.75 4.34 4.09 2fdiA1 ARG 102 HB2 0.25 0.07 0.14 -0.04 1.90 2.31 2fdiA1 ARG 102 HB3 0.24 -0.05 0.04 -0.04 1.80 1.99 2fdiA1 ARG 102 HG2 0.05 -0.06 0.05 -0.04 1.67 1.67 2fdiA1 ARG 102 HG3 0.05 0.47 0.17 -0.04 1.67 2.32 2fdiA1 ARG 102 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2fdiA1 ARG 102 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2fdiA1 ALA 103 H 0.06 0.59 -0.16 -0.55 8.40 8.34 2fdiA1 ALA 103 HA -0.67 0.01 0.41 -0.75 4.34 3.34 2fdiA1 ALA 103 HB3 -0.25 0.00 0.02 -0.04 1.41 1.14 2fdiA1 ALA 104 H -0.06 0.73 -0.10 -0.55 8.40 8.42 2fdiA1 ALA 104 HA -0.13 -0.03 0.39 -0.75 4.34 3.81 2fdiA1 ALA 104 HB3 0.09 0.03 0.12 -0.04 1.41 1.61 2fdiA1 THR 105 H 0.02 0.72 -0.12 -0.55 8.28 8.35 2fdiA1 THR 105 HA 0.02 -0.09 0.05 -0.75 4.39 3.62 2fdiA1 THR 105 HB 0.02 0.06 0.11 -0.04 4.32 4.47 2fdiA1 THR 105 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.06 2fdiA1 ALA 106 H -0.04 0.63 -0.17 -0.55 8.40 8.27 2fdiA1 ALA 106 HA -0.03 -0.02 0.37 -0.75 4.34 3.91 2fdiA1 ALA 106 HB3 -0.11 0.00 0.11 -0.04 1.41 1.37 2fdiA1 ALA 107 H -0.10 0.41 -0.45 -0.55 8.40 7.71 2fdiA1 ALA 107 HA -0.10 0.03 0.53 -0.75 4.34 4.05 2fdiA1 ALA 107 HB3 -0.08 -0.01 0.11 -0.04 1.41 1.40 2fdiA1 GLY 108 H -0.04 0.40 -0.37 -0.55 8.43 7.87 2fdiA1 GLY 108 HA2 -0.12 -0.00 0.29 -0.51 4.01 3.67 2fdiA1 GLY 108 HA3 -0.23 0.13 0.89 -0.51 4.01 4.29 2fdiA1 TYR 109 H 0.11 0.75 0.05 -0.55 8.29 8.65 2fdiA1 TYR 109 HA -0.02 0.18 0.96 -0.75 4.56 4.93 2fdiA1 TYR 109 HB2 -0.13 0.02 0.13 -0.04 3.06 3.04 2fdiA1 TYR 109 HB3 -0.01 -0.12 0.09 -0.04 2.98 2.90 2fdiA1 TYR 109 HD2 -0.10 -0.00 -0.13 -0.04 7.15 6.87 2fdiA1 TYR 109 HE2 -0.11 0.07 -0.02 -0.04 6.85 6.75 2fdiA1 PRO 110 HA 0.06 0.11 0.46 -0.51 4.44 4.56 2fdiA1 PRO 110 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 2fdiA1 PRO 110 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2fdiA1 PRO 110 HG2 0.00 0.00 -0.03 -0.04 2.03 1.97 2fdiA1 PRO 110 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 2fdiA1 PRO 110 HD2 -0.05 0.21 0.09 -0.04 3.68 3.89 2fdiA1 PRO 110 HD3 -0.05 0.13 -0.37 -0.04 3.65 3.32 2fdiA1 ASP 111 H 0.10 0.08 -0.32 -0.55 8.40 7.71 2fdiA1 ASP 111 HA 0.05 0.21 0.73 -0.75 4.63 4.86 2fdiA1 ASP 111 HB2 0.08 0.00 -0.05 -0.04 2.71 2.71 2fdiA1 ASP 111 HB3 0.05 0.00 0.07 -0.04 2.70 2.78 2fdiA1 PHE 112 H 0.26 0.18 -0.39 -0.55 8.34 7.85 2fdiA1 PHE 112 HA 0.04 -0.02 0.33 -0.75 4.62 4.21 2fdiA1 PHE 112 HB2 0.06 -0.03 0.06 -0.04 3.15 3.19 2fdiA1 PHE 112 HB3 0.01 0.07 0.06 -0.04 3.06 3.17 2fdiA1 PHE 112 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.09 2fdiA1 PHE 112 HE2 -0.02 -0.01 -0.11 -0.04 7.38 7.20 2fdiA1 PHE 112 HZ 0.03 0.10 -0.27 -0.04 7.32 7.14 2fdiA1 GLN 113 H -0.29 0.13 0.07 -0.55 8.47 7.83 2fdiA1 GLN 113 HA -0.19 0.19 0.82 -0.75 4.36 4.43 2fdiA1 GLN 113 HB2 -0.09 -0.05 0.17 -0.04 2.15 2.14 2fdiA1 GLN 113 HB3 -0.07 -0.02 0.04 -0.04 2.02 1.93 2fdiA1 GLN 113 HG2 -0.05 0.09 -0.26 -0.04 2.40 2.15 2fdiA1 GLN 113 HG3 -0.03 0.30 -0.22 -0.04 2.39 2.39 2fdiA1 GLN 113 HE21 -0.04 -0.07 -0.02 -0.04 6.97 6.80 2fdiA1 GLN 113 HE22 -0.04 0.04 -0.05 -0.04 7.69 7.59 2fdiA1 PRO 114 HA -0.28 0.08 0.41 -0.51 4.44 4.14 2fdiA1 PRO 114 HB2 0.10 0.01 0.04 -0.04 2.28 2.38 2fdiA1 PRO 114 HB3 -0.17 0.01 -0.15 -0.04 2.02 1.66 2fdiA1 PRO 114 HG2 -0.01 -0.00 0.02 -0.04 2.03 2.00 2fdiA1 PRO 114 HG3 -0.04 0.01 -0.05 -0.04 2.03 1.91 2fdiA1 PRO 114 HD2 -0.15 0.16 0.08 -0.04 3.68 3.73 2fdiA1 PRO 114 HD3 -0.96 0.13 -0.23 -0.04 3.65 2.54 2fdiA1 ASP 115 H -0.06 0.36 0.48 -0.55 8.40 8.63 2fdiA1 ASP 115 HA 0.06 0.19 0.96 -0.75 4.63 5.08 2fdiA1 ASP 115 HB2 0.14 -0.07 0.27 -0.04 2.71 3.01 2fdiA1 ASP 115 HB3 0.04 0.12 0.08 -0.04 2.70 2.90 2fdiA1 ALA 116 H 0.00 0.26 0.22 -0.55 8.40 8.33 2fdiA1 ALA 116 HA -0.03 0.29 0.76 -0.75 4.34 4.62 2fdiA1 ALA 116 HB3 -0.02 -0.03 -0.10 -0.04 1.41 1.22 2fdiA1 CYS 117 H -0.10 0.62 0.31 -0.55 8.50 8.78 2fdiA1 CYS 117 HA -0.26 0.31 1.00 -0.75 4.58 4.88 2fdiA1 CYS 117 HB2 -0.30 -0.05 -0.12 -0.04 2.97 2.47 2fdiA1 CYS 117 HB3 -0.07 0.00 0.11 -0.04 2.97 2.97 2fdiA1 LEU 118 H -0.13 0.51 0.29 -0.55 8.37 8.49 2fdiA1 LEU 118 HA -0.13 0.16 0.87 -0.75 4.35 4.50 2fdiA1 LEU 118 HB2 -0.05 -0.07 0.11 -0.04 1.64 1.59 2fdiA1 LEU 118 HB3 -0.10 -0.01 0.19 -0.04 1.64 1.67 2fdiA1 LEU 118 HG -0.06 0.00 -0.27 -0.04 1.64 1.27 2fdiA1 LEU 118 HD13 0.05 0.04 0.06 -0.04 0.93 1.04 2fdiA1 LEU 118 HD23 -0.39 -0.02 -0.09 -0.04 0.89 0.36 2fdiA1 ILE 119 H -0.05 0.86 0.48 -0.55 8.25 8.99 2fdiA1 ILE 119 HA 0.06 0.24 1.11 -0.75 4.18 4.84 2fdiA1 ILE 119 HB -0.00 -0.02 0.09 -0.04 1.89 1.92 2fdiA1 ILE 119 HG12 0.08 -0.05 -0.22 -0.04 1.49 1.26 2fdiA1 ILE 119 HG13 -0.01 0.10 -0.23 -0.04 1.21 1.03 2fdiA1 ILE 119 HG23 0.34 -0.01 -0.17 -0.04 0.93 1.04 2fdiA1 ILE 119 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.79 2fdiA1 ASN 120 H 0.17 0.74 0.37 -0.55 8.53 9.26 2fdiA1 ASN 120 HA 0.12 0.30 1.04 -0.75 4.76 5.46 2fdiA1 ASN 120 HB2 0.23 -0.05 0.07 -0.04 2.88 3.09 2fdiA1 ASN 120 HB3 -0.23 -0.00 -0.11 -0.04 2.79 2.41 2fdiA1 ASN 120 HD21 -0.07 -0.01 -0.15 -0.04 7.03 6.76 2fdiA1 ASN 120 HD22 0.13 -0.02 -0.15 -0.04 7.74 7.66 2fdiA1 ARG 121 H -0.11 0.85 0.39 -0.55 8.46 9.04 2fdiA1 ARG 121 HA -0.22 0.27 1.10 -0.75 4.34 4.73 2fdiA1 ARG 121 HB2 -1.04 -0.01 -0.07 -0.04 1.90 0.74 2fdiA1 ARG 121 HB3 -0.56 -0.05 0.14 -0.04 1.80 1.29 2fdiA1 ARG 121 HG2 -0.42 -0.02 -0.26 -0.04 1.67 0.93 2fdiA1 ARG 121 HG3 -0.88 0.01 -0.04 -0.04 1.67 0.72 2fdiA1 ARG 121 HD2 -0.33 -0.02 -0.08 -0.04 3.22 2.75 2fdiA1 ARG 121 HD3 -0.88 0.00 -0.08 -0.04 3.22 2.22 2fdiA1 TYR 122 H -0.01 0.81 0.31 -0.55 8.29 8.85 2fdiA1 TYR 122 HA -0.08 0.12 1.00 -0.75 4.56 4.85 2fdiA1 TYR 122 HB2 -0.08 -0.07 0.11 -0.04 3.06 2.97 2fdiA1 TYR 122 HB3 -0.04 0.10 -0.07 -0.04 2.98 2.92 2fdiA1 TYR 122 HD2 -0.03 0.10 -0.35 -0.04 7.15 6.83 2fdiA1 TYR 122 HE2 0.03 -0.03 -0.28 -0.04 6.85 6.53 2fdiA1 ALA 123 H -0.04 0.17 0.17 -0.55 8.40 8.15 2fdiA1 ALA 123 HA -0.05 0.16 0.71 -0.75 4.34 4.41 2fdiA1 ALA 123 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 2fdiA1 PRO 124 HA 0.02 0.14 0.33 -0.51 4.44 4.43 2fdiA1 PRO 124 HB2 0.02 -0.03 0.13 -0.04 2.28 2.35 2fdiA1 PRO 124 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 2fdiA1 PRO 124 HG2 0.02 -0.04 0.18 -0.04 2.03 2.15 2fdiA1 PRO 124 HG3 0.02 0.13 0.18 -0.04 2.03 2.32 2fdiA1 PRO 124 HD2 -0.00 0.02 0.25 -0.04 3.68 3.91 2fdiA1 PRO 124 HD3 -0.01 0.32 0.34 -0.04 3.65 4.26 2fdiA1 GLY 125 H 0.03 0.71 0.27 -0.55 8.43 8.90 2fdiA1 GLY 125 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 2fdiA1 GLY 125 HA3 0.02 0.08 0.55 -0.51 4.01 4.15 2fdiA1 ALA 126 H 0.05 0.60 -0.46 -0.55 8.40 8.04 2fdiA1 ALA 126 HA 0.04 -0.01 0.37 -0.75 4.34 3.99 2fdiA1 ALA 126 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 2fdiA1 LYS 127 H 0.06 0.13 0.21 -0.55 8.42 8.27 2fdiA1 LYS 127 HA 0.16 0.24 0.55 -0.75 4.32 4.51 2fdiA1 LYS 127 HB2 0.05 0.07 0.02 -0.04 1.87 1.96 2fdiA1 LYS 127 HB3 0.05 0.07 -0.25 -0.04 1.79 1.61 2fdiA1 LYS 127 HG2 0.04 -0.03 0.04 -0.04 1.46 1.46 2fdiA1 LYS 127 HG3 0.03 -0.08 -0.19 -0.04 1.46 1.18 2fdiA1 LYS 127 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.60 2fdiA1 LYS 127 HD3 0.02 0.07 -0.02 -0.04 1.68 1.71 2fdiA1 LYS 127 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 2fdiA1 LYS 127 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.89 2fdiA1 LEU 128 H 0.09 0.67 0.17 -0.55 8.37 8.75 2fdiA1 LEU 128 HA 0.03 0.06 0.84 -0.75 4.35 4.53 2fdiA1 LEU 128 HB2 0.21 -0.00 -0.20 -0.04 1.64 1.60 2fdiA1 LEU 128 HB3 0.15 -0.15 0.17 -0.04 1.64 1.77 2fdiA1 LEU 128 HG 0.01 0.19 -0.10 -0.04 1.64 1.70 2fdiA1 LEU 128 HD13 -0.14 -0.02 0.03 -0.04 0.93 0.76 2fdiA1 LEU 128 HD23 0.10 -0.01 -0.12 -0.04 0.89 0.82 2fdiA1 SER 129 H 0.02 0.08 0.08 -0.55 8.46 8.09 2fdiA1 SER 129 HA 0.00 0.04 0.39 -0.75 4.49 4.17 2fdiA1 SER 129 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 2fdiA1 SER 129 HB3 0.00 -0.03 0.10 -0.04 3.93 3.95 2fdiA1 LEU 130 H -0.02 0.01 0.10 -0.55 8.37 7.92 2fdiA1 LEU 130 HA -0.08 0.29 0.24 -0.75 4.35 4.05 2fdiA1 LEU 130 HB2 -0.06 -0.07 0.10 -0.04 1.64 1.57 2fdiA1 LEU 130 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.52 2fdiA1 LEU 130 HG 0.03 -0.05 -0.15 -0.04 1.64 1.43 2fdiA1 LEU 130 HD13 -0.11 0.00 -0.34 -0.04 0.93 0.44 2fdiA1 LEU 130 HD23 -0.15 0.00 -0.05 -0.04 0.89 0.65 2fdiA1 HIS 131 H -0.36 0.40 0.44 -0.55 8.41 8.36 2fdiA1 HIS 131 HA 0.11 0.02 0.56 -0.75 4.63 4.57 2fdiA1 HIS 131 HB2 -0.11 -0.06 0.11 -0.04 3.26 3.16 2fdiA1 HIS 131 HB3 -0.08 0.12 -0.20 -0.04 3.20 2.99 2fdiA1 HIS 131 HD2 -0.29 0.04 -0.47 -0.04 6.97 6.21 2fdiA1 HIS 131 HE1 -0.20 -0.09 -0.16 -0.04 7.75 7.26 2fdiA1 GLN 132 H -0.08 0.16 0.17 -0.55 8.47 8.17 2fdiA1 GLN 132 HA -0.25 0.35 0.88 -0.75 4.36 4.58 2fdiA1 GLN 132 HB2 -0.25 -0.09 0.01 -0.04 2.15 1.77 2fdiA1 GLN 132 HB3 -0.19 0.09 -0.15 -0.04 2.02 1.73 2fdiA1 GLN 132 HG2 -0.62 0.21 -0.41 -0.04 2.40 1.54 2fdiA1 GLN 132 HG3 -1.89 -0.18 -0.27 -0.04 2.39 0.01 2fdiA1 GLN 132 HE21 -0.07 -0.08 0.04 -0.04 6.97 6.83 2fdiA1 GLN 132 HE22 -0.17 0.56 0.02 -0.04 7.69 8.06 2fdiA1 ASP 133 H 0.04 0.37 0.04 -0.55 8.40 8.29 2fdiA1 ASP 133 HA 0.03 0.05 0.78 -0.75 4.63 4.73 2fdiA1 ASP 133 HB2 0.01 0.16 0.17 -0.04 2.71 3.01 2fdiA1 ASP 133 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 2fdiA1 LYS 134 H 0.09 0.21 -0.03 -0.55 8.42 8.14 2fdiA1 LYS 134 HA 0.06 0.26 0.80 -0.75 4.32 4.69 2fdiA1 LYS 134 HB2 0.06 0.02 0.15 -0.04 1.87 2.06 2fdiA1 LYS 134 HB3 0.02 0.06 -0.14 -0.04 1.79 1.68 2fdiA1 LYS 134 HG2 0.06 0.02 -0.16 -0.04 1.46 1.34 2fdiA1 LYS 134 HG3 0.11 0.01 -0.11 -0.04 1.46 1.43 2fdiA1 LYS 134 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 2fdiA1 LYS 134 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 2fdiA1 LYS 134 HE2 0.07 -0.00 -0.02 -0.04 2.99 3.00 2fdiA1 LYS 134 HE3 0.10 0.00 -0.02 -0.04 2.99 3.03 2fdiA1 ASP 135 H 0.18 0.08 -0.08 -0.55 8.40 8.03 2fdiA1 ASP 135 HA 0.20 0.21 0.66 -0.75 4.63 4.95 2fdiA1 ASP 135 HB2 0.37 -0.02 -0.06 -0.04 2.71 2.95 2fdiA1 ASP 135 HB3 0.28 -0.01 0.01 -0.04 2.70 2.95 2fdiA1 GLU 136 H 0.17 0.02 -0.33 -0.55 8.60 7.91 2fdiA1 GLU 136 HA 0.10 0.20 0.65 -0.75 4.29 4.49 2fdiA1 GLU 136 HB2 0.08 0.01 -0.13 -0.04 2.09 2.01 2fdiA1 GLU 136 HB3 0.04 0.19 -0.02 -0.04 1.99 2.16 2fdiA1 GLU 136 HG2 0.10 0.03 -0.14 -0.04 2.34 2.28 2fdiA1 GLU 136 HG3 0.10 -0.03 -0.22 -0.04 2.34 2.15 2fdiA1 PRO 137 HA 0.05 0.04 0.40 -0.51 4.44 4.41 2fdiA1 PRO 137 HB2 0.02 -0.05 -0.04 -0.04 2.28 2.17 2fdiA1 PRO 137 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2fdiA1 PRO 137 HG2 0.01 -0.14 0.02 -0.04 2.03 1.87 2fdiA1 PRO 137 HG3 -0.01 0.47 -0.21 -0.04 2.03 2.24 2fdiA1 PRO 137 HD2 -0.03 0.10 0.31 -0.04 3.68 4.02 2fdiA1 PRO 137 HD3 -0.00 0.29 0.26 -0.04 3.65 4.15 2fdiA1 ASP 138 H 0.03 0.26 -0.15 -0.55 8.40 8.00 2fdiA1 ASP 138 HA 0.03 0.17 0.96 -0.75 4.63 5.04 2fdiA1 ASP 138 HB2 0.03 0.07 -0.05 -0.04 2.71 2.72 2fdiA1 ASP 138 HB3 0.04 0.05 0.15 -0.04 2.70 2.90 2fdiA1 LEU 139 H 0.03 0.23 0.03 -0.55 8.37 8.11 2fdiA1 LEU 139 HA 0.03 0.20 0.39 -0.75 4.35 4.21 2fdiA1 LEU 139 HB2 0.02 -0.07 0.00 -0.04 1.64 1.55 2fdiA1 LEU 139 HB3 0.01 0.06 0.07 -0.04 1.64 1.73 2fdiA1 LEU 139 HG 0.03 0.03 -0.02 -0.04 1.64 1.64 2fdiA1 LEU 139 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.91 2fdiA1 LEU 139 HD23 0.04 0.04 -0.08 -0.04 0.89 0.85 2fdiA1 ARG 140 H 0.03 -0.04 -0.59 -0.55 8.46 7.31 2fdiA1 ARG 140 HA 0.02 0.10 0.55 -0.75 4.34 4.27 2fdiA1 ARG 140 HB2 0.04 -0.00 -0.03 -0.04 1.90 1.87 2fdiA1 ARG 140 HB3 0.05 -0.02 0.03 -0.04 1.80 1.82 2fdiA1 ARG 140 HG2 0.02 0.02 -0.05 -0.04 1.67 1.62 2fdiA1 ARG 140 HG3 0.02 -0.06 -0.06 -0.04 1.67 1.54 2fdiA1 ARG 140 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 2fdiA1 ARG 140 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2fdiA1 ALA 141 H 0.05 0.33 -0.20 -0.55 8.40 8.03 2fdiA1 ALA 141 HA 0.07 0.02 0.56 -0.75 4.34 4.24 2fdiA1 ALA 141 HB3 0.15 0.00 0.11 -0.04 1.41 1.64 2fdiA1 PRO 142 HA -0.22 0.31 0.56 -0.51 4.44 4.59 2fdiA1 PRO 142 HB2 -0.73 -0.04 -0.20 -0.04 2.28 1.26 2fdiA1 PRO 142 HB3 -0.83 -0.05 -0.06 -0.04 2.02 1.04 2fdiA1 PRO 142 HG2 -1.46 -0.02 -0.11 -0.04 2.03 0.40 2fdiA1 PRO 142 HG3 -1.81 0.01 -0.02 -0.04 2.03 0.17 2fdiA1 PRO 142 HD2 -0.11 -0.01 0.19 -0.04 3.68 3.71 2fdiA1 PRO 142 HD3 -0.30 0.19 0.22 -0.04 3.65 3.72 2fdiA1 ILE 143 H -0.14 0.44 0.25 -0.55 8.25 8.24 2fdiA1 ILE 143 HA 0.05 0.32 0.92 -0.75 4.18 4.72 2fdiA1 ILE 143 HB 0.07 -0.01 0.14 -0.04 1.89 2.05 2fdiA1 ILE 143 HG12 0.09 -0.01 -0.01 -0.04 1.49 1.52 2fdiA1 ILE 143 HG13 0.02 0.10 -0.28 -0.04 1.21 1.01 2fdiA1 ILE 143 HG23 0.10 -0.01 -0.23 -0.04 0.93 0.75 2fdiA1 ILE 143 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 2fdiA1 VAL 144 H 0.13 0.39 0.24 -0.55 8.24 8.46 2fdiA1 VAL 144 HA -0.16 0.21 1.01 -0.75 4.13 4.43 2fdiA1 VAL 144 HB 0.21 -0.09 0.16 -0.04 2.12 2.36 2fdiA1 VAL 144 HG13 -0.08 -0.00 -0.18 -0.04 0.97 0.67 2fdiA1 VAL 144 HG23 -0.33 0.02 -0.11 -0.04 0.95 0.49 2fdiA1 SER 145 H -0.11 0.72 0.41 -0.55 8.46 8.93 2fdiA1 SER 145 HA 0.08 0.37 1.09 -0.75 4.49 5.28 2fdiA1 SER 145 HB2 0.25 0.02 -0.03 -0.04 3.95 4.15 2fdiA1 SER 145 HB3 0.02 -0.03 0.19 -0.04 3.93 4.07 2fdiA1 VAL 146 H 0.03 0.69 0.36 -0.55 8.24 8.77 2fdiA1 VAL 146 HA -0.01 0.26 1.03 -0.75 4.13 4.65 2fdiA1 VAL 146 HB 0.00 -0.08 0.09 -0.04 2.12 2.10 2fdiA1 VAL 146 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 2fdiA1 VAL 146 HG23 0.12 0.01 -0.29 -0.04 0.95 0.74 2fdiA1 SER 147 H -0.02 0.66 0.21 -0.55 8.46 8.76 2fdiA1 SER 147 HA 0.03 0.31 1.00 -0.75 4.49 5.07 2fdiA1 SER 147 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.92 2fdiA1 SER 147 HB3 0.00 0.07 -0.18 -0.04 3.93 3.78 2fdiA1 LEU 148 H 0.06 0.81 0.33 -0.55 8.37 9.02 2fdiA1 LEU 148 HA -0.05 -0.08 0.85 -0.75 4.35 4.32 2fdiA1 LEU 148 HB2 0.18 0.02 0.00 -0.04 1.64 1.80 2fdiA1 LEU 148 HB3 0.12 -0.04 -0.02 -0.04 1.64 1.67 2fdiA1 LEU 148 HG -0.03 0.02 -0.69 -0.04 1.64 0.90 2fdiA1 LEU 148 HD13 -0.02 0.00 -0.19 -0.04 0.93 0.68 2fdiA1 LEU 148 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.64 2fdiA1 GLY 149 H 0.43 0.03 0.14 -0.55 8.43 8.49 2fdiA1 GLY 149 HA2 -0.91 -0.13 0.32 -0.51 4.01 2.78 2fdiA1 GLY 149 HA3 -0.16 0.25 0.71 -0.51 4.01 4.31 2fdiA1 LEU 150 H -0.08 0.44 0.10 -0.55 8.37 8.28 2fdiA1 LEU 150 HA 0.04 0.02 0.31 -0.75 4.35 3.97 2fdiA1 LEU 150 HB2 -0.03 -0.03 -0.28 -0.04 1.64 1.27 2fdiA1 LEU 150 HB3 0.01 0.17 -0.15 -0.04 1.64 1.63 2fdiA1 LEU 150 HG -0.02 -0.07 -0.28 -0.04 1.64 1.24 2fdiA1 LEU 150 HD13 0.01 0.06 -0.39 -0.04 0.93 0.57 2fdiA1 LEU 150 HD23 0.05 -0.02 -0.39 -0.04 0.89 0.49 2fdiA1 PRO 151 HA 0.02 0.26 0.65 -0.51 4.44 4.86 2fdiA1 PRO 151 HB2 0.03 0.01 -0.06 -0.04 2.28 2.21 2fdiA1 PRO 151 HB3 0.05 -0.08 0.07 -0.04 2.02 2.02 2fdiA1 PRO 151 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 2fdiA1 PRO 151 HG3 0.05 0.00 0.04 -0.04 2.03 2.08 2fdiA1 PRO 151 HD2 0.04 0.10 0.15 -0.04 3.68 3.93 2fdiA1 PRO 151 HD3 0.08 0.08 0.17 -0.04 3.65 3.93 2fdiA1 ALA 152 H 0.01 0.53 0.33 -0.55 8.40 8.72 2fdiA1 ALA 152 HA -0.02 0.14 0.74 -0.75 4.34 4.44 2fdiA1 ALA 152 HB3 -0.12 0.03 -0.11 -0.04 1.41 1.16 2fdiA1 ILE 153 H 0.01 0.24 0.08 -0.55 8.25 8.02 2fdiA1 ILE 153 HA 0.08 0.12 0.72 -0.75 4.18 4.34 2fdiA1 ILE 153 HB 0.01 -0.04 0.13 -0.04 1.89 1.95 2fdiA1 ILE 153 HG12 0.03 -0.00 -0.13 -0.04 1.49 1.35 2fdiA1 ILE 153 HG13 0.02 -0.02 -0.08 -0.04 1.21 1.09 2fdiA1 ILE 153 HG23 0.02 0.00 -0.24 -0.04 0.93 0.67 2fdiA1 ILE 153 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2fdiA1 PHE 154 H 0.26 0.80 0.36 -0.55 8.34 9.20 2fdiA1 PHE 154 HA 0.06 0.23 0.86 -0.75 4.62 5.02 2fdiA1 PHE 154 HB2 0.11 -0.06 0.03 -0.04 3.15 3.18 2fdiA1 PHE 154 HB3 0.19 0.06 0.19 -0.04 3.06 3.46 2fdiA1 PHE 154 HD2 0.27 -0.06 -0.18 -0.04 7.28 7.27 2fdiA1 PHE 154 HE2 -0.21 -0.02 -0.18 -0.04 7.38 6.93 2fdiA1 PHE 154 HZ -1.03 0.04 -0.14 -0.04 7.32 6.15 2fdiA1 GLN 155 H -0.38 0.52 0.27 -0.55 8.47 8.33 2fdiA1 GLN 155 HA -0.13 0.40 1.20 -0.75 4.36 5.07 2fdiA1 GLN 155 HB2 -0.18 0.05 -0.04 -0.04 2.15 1.94 2fdiA1 GLN 155 HB3 -0.11 -0.08 -0.15 -0.04 2.02 1.63 2fdiA1 GLN 155 HG2 -0.16 0.01 -0.17 -0.04 2.40 2.04 2fdiA1 GLN 155 HG3 -0.19 -0.03 -0.19 -0.04 2.39 1.94 2fdiA1 GLN 155 HE21 -0.07 -0.02 -0.11 -0.04 6.97 6.72 2fdiA1 GLN 155 HE22 -0.10 -0.04 -0.17 -0.04 7.69 7.35 2fdiA1 PHE 156 H -0.54 0.51 0.36 -0.55 8.34 8.11 2fdiA1 PHE 156 HA -0.17 0.21 0.91 -0.75 4.62 4.81 2fdiA1 PHE 156 HB2 0.01 0.09 0.02 -0.04 3.15 3.23 2fdiA1 PHE 156 HB3 -0.15 -0.03 -0.20 -0.04 3.06 2.64 2fdiA1 PHE 156 HD2 0.17 0.08 -0.25 -0.04 7.28 7.24 2fdiA1 PHE 156 HE2 0.22 0.04 -0.10 -0.04 7.38 7.50 2fdiA1 PHE 156 HZ 0.18 0.10 -0.14 -0.04 7.32 7.42 2fdiA1 GLY 157 H 0.07 0.53 0.15 -0.55 8.43 8.63 2fdiA1 GLY 157 HA2 -0.19 0.39 0.86 -0.51 4.01 4.55 2fdiA1 GLY 157 HA3 -0.10 -0.06 0.29 -0.51 4.01 3.63 2fdiA1 GLY 158 H -0.09 0.18 0.13 -0.55 8.43 8.11 2fdiA1 GLY 158 HA2 -0.89 0.28 0.87 -0.51 4.01 3.76 2fdiA1 GLY 158 HA3 -0.19 -0.07 0.39 -0.51 4.01 3.63 2fdiA1 LEU 159 H 0.10 0.12 0.14 -0.55 8.37 8.18 2fdiA1 LEU 159 HA 0.22 0.26 0.38 -0.75 4.35 4.45 2fdiA1 LEU 159 HB2 0.12 0.05 0.10 -0.04 1.64 1.86 2fdiA1 LEU 159 HB3 0.17 0.01 0.10 -0.04 1.64 1.89 2fdiA1 LEU 159 HG 0.08 -0.00 -0.20 -0.04 1.64 1.48 2fdiA1 LEU 159 HD13 0.07 0.01 -0.01 -0.04 0.93 0.95 2fdiA1 LEU 159 HD23 0.07 -0.04 0.08 -0.04 0.89 0.96 2fdiA1 LYS 160 H 0.08 -0.04 -0.33 -0.55 8.42 7.57 2fdiA1 LYS 160 HA 0.19 0.29 0.95 -0.75 4.32 4.99 2fdiA1 LYS 160 HB2 0.01 -0.02 -0.03 -0.04 1.87 1.79 2fdiA1 LYS 160 HB3 -0.01 -0.09 -0.00 -0.04 1.79 1.64 2fdiA1 LYS 160 HG2 0.07 0.10 -0.05 -0.04 1.46 1.54 2fdiA1 LYS 160 HG3 0.06 -0.04 -0.19 -0.04 1.46 1.25 2fdiA1 LYS 160 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.60 2fdiA1 LYS 160 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 2fdiA1 LYS 160 HE2 0.03 0.03 -0.03 -0.04 2.99 2.99 2fdiA1 LYS 160 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.93 2fdiA1 ARG 161 H -0.13 0.18 0.11 -0.55 8.46 8.07 2fdiA1 ARG 161 HA -1.14 0.13 0.38 -0.75 4.34 2.95 2fdiA1 ARG 161 HB2 -0.70 0.03 0.10 -0.04 1.90 1.29 2fdiA1 ARG 161 HB3 -0.32 -0.01 0.01 -0.04 1.80 1.45 2fdiA1 ARG 161 HG2 -0.36 -0.00 -0.00 -0.04 1.67 1.26 2fdiA1 ARG 161 HG3 -0.98 0.01 0.03 -0.04 1.67 0.69 2fdiA1 ARG 161 HD2 -0.20 0.01 -0.01 -0.04 3.22 2.98 2fdiA1 ARG 161 HD3 -0.16 -0.02 -0.01 -0.04 3.22 2.99 2fdiA1 ASN 162 H -0.13 -0.01 -0.43 -0.55 8.53 7.41 2fdiA1 ASN 162 HA -0.13 0.29 0.88 -0.75 4.76 5.05 2fdiA1 ASN 162 HB2 -0.08 -0.07 0.02 -0.04 2.88 2.71 2fdiA1 ASN 162 HB3 -0.07 0.01 0.16 -0.04 2.79 2.86 2fdiA1 ASN 162 HD21 -0.06 0.00 -0.03 -0.04 7.03 6.90 2fdiA1 ASN 162 HD22 -0.06 -0.01 0.01 -0.04 7.74 7.64 2fdiA1 ASP 163 H -0.11 0.27 -0.28 -0.55 8.40 7.73 2fdiA1 ASP 163 HA -0.06 0.15 0.67 -0.75 4.63 4.64 2fdiA1 ASP 163 HB2 -0.09 -0.18 0.10 -0.04 2.71 2.50 2fdiA1 ASP 163 HB3 -0.09 0.13 0.03 -0.04 2.70 2.73 2fdiA1 PRO 164 HA -0.09 -0.02 0.39 -0.51 4.44 4.21 2fdiA1 PRO 164 HB2 -0.09 0.03 0.07 -0.04 2.28 2.26 2fdiA1 PRO 164 HB3 -0.07 0.04 0.04 -0.04 2.02 1.99 2fdiA1 PRO 164 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 2fdiA1 PRO 164 HG3 -0.05 0.04 0.08 -0.04 2.03 2.06 2fdiA1 PRO 164 HD2 -0.07 0.07 0.16 -0.04 3.68 3.79 2fdiA1 PRO 164 HD3 -0.06 0.12 0.22 -0.04 3.65 3.89 2fdiA1 LEU 165 H -0.12 0.04 0.17 -0.55 8.37 7.92 2fdiA1 LEU 165 HA -0.24 0.33 0.72 -0.75 4.35 4.40 2fdiA1 LEU 165 HB2 -0.13 -0.09 0.10 -0.04 1.64 1.48 2fdiA1 LEU 165 HB3 -0.18 0.01 -0.11 -0.04 1.64 1.33 2fdiA1 LEU 165 HG -0.13 0.10 -0.05 -0.04 1.64 1.51 2fdiA1 LEU 165 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.68 2fdiA1 LEU 165 HD23 -0.15 0.01 -0.36 -0.04 0.89 0.35 2fdiA1 LYS 166 H -0.60 0.74 0.44 -0.55 8.42 8.45 2fdiA1 LYS 166 HA -0.24 0.10 0.89 -0.75 4.32 4.31 2fdiA1 LYS 166 HB2 -1.45 0.05 0.12 -0.04 1.87 0.55 2fdiA1 LYS 166 HB3 -0.32 0.01 0.07 -0.04 1.79 1.51 2fdiA1 LYS 166 HG2 -0.15 -0.06 -0.05 -0.04 1.46 1.16 2fdiA1 LYS 166 HG3 -0.28 0.07 -0.13 -0.04 1.46 1.08 2fdiA1 LYS 166 HD2 0.11 0.09 0.05 -0.04 1.69 1.90 2fdiA1 LYS 166 HD3 0.07 0.04 0.04 -0.04 1.68 1.78 2fdiA1 LYS 166 HE2 -0.00 -0.09 -0.01 -0.04 2.99 2.85 2fdiA1 LYS 166 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2fdiA1 ARG 167 H -0.11 0.17 0.19 -0.55 8.46 8.16 2fdiA1 ARG 167 HA -0.03 0.32 1.07 -0.75 4.34 4.94 2fdiA1 ARG 167 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.87 2fdiA1 ARG 167 HB3 0.02 -0.04 -0.09 -0.04 1.80 1.65 2fdiA1 ARG 167 HG2 -0.06 0.05 -0.21 -0.04 1.67 1.40 2fdiA1 ARG 167 HG3 -0.08 0.00 -0.23 -0.04 1.67 1.33 2fdiA1 ARG 167 HD2 -0.01 -0.02 -0.10 -0.04 3.22 3.04 2fdiA1 ARG 167 HD3 -0.04 0.00 -0.09 -0.04 3.22 3.05 2fdiA1 LEU 168 H 0.22 0.70 0.27 -0.55 8.37 9.01 2fdiA1 LEU 168 HA 0.16 0.09 0.83 -0.75 4.35 4.68 2fdiA1 LEU 168 HB2 0.58 0.07 0.03 -0.04 1.64 2.28 2fdiA1 LEU 168 HB3 0.25 -0.00 -0.11 -0.04 1.64 1.74 2fdiA1 LEU 168 HG 0.50 0.05 -0.32 -0.04 1.64 1.84 2fdiA1 LEU 168 HD13 0.37 -0.00 -0.14 -0.04 0.93 1.11 2fdiA1 LEU 168 HD23 0.16 0.00 0.06 -0.04 0.89 1.07 2fdiA1 LEU 169 H 0.09 0.14 0.11 -0.55 8.37 8.17 2fdiA1 LEU 169 HA 0.09 0.19 0.72 -0.75 4.35 4.59 2fdiA1 LEU 169 HB2 0.05 -0.01 0.04 -0.04 1.64 1.68 2fdiA1 LEU 169 HB3 0.05 -0.03 0.08 -0.04 1.64 1.70 2fdiA1 LEU 169 HG 0.05 0.03 -0.28 -0.04 1.64 1.39 2fdiA1 LEU 169 HD13 0.04 0.02 -0.24 -0.04 0.93 0.71 2fdiA1 LEU 169 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 2fdiA1 LEU 170 H 0.07 0.74 0.38 -0.55 8.37 9.01 2fdiA1 LEU 170 HA 0.02 0.08 0.83 -0.75 4.35 4.52 2fdiA1 LEU 170 HB2 0.04 0.01 0.12 -0.04 1.64 1.76 2fdiA1 LEU 170 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.57 2fdiA1 LEU 170 HG 0.13 0.09 -0.18 -0.04 1.64 1.64 2fdiA1 LEU 170 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.72 2fdiA1 LEU 170 HD23 -0.05 0.02 -0.18 -0.04 0.89 0.65 2fdiA1 GLU 171 H 0.03 0.11 0.08 -0.55 8.60 8.27 2fdiA1 GLU 171 HA 0.06 0.25 0.83 -0.75 4.29 4.68 2fdiA1 GLU 171 HB2 0.07 -0.01 -0.03 -0.04 2.09 2.08 2fdiA1 GLU 171 HB3 0.10 -0.02 0.10 -0.04 1.99 2.13 2fdiA1 GLU 171 HG2 0.05 0.05 -0.22 -0.04 2.34 2.18 2fdiA1 GLU 171 HG3 0.04 -0.00 -0.27 -0.04 2.34 2.07 2fdiA1 HIS 172 H 0.18 0.21 0.05 -0.55 8.41 8.31 2fdiA1 HIS 172 HA -0.00 0.02 0.23 -0.75 4.63 4.12 2fdiA1 HIS 172 HB2 -0.02 0.32 0.20 -0.04 3.26 3.72 2fdiA1 HIS 172 HB3 0.18 -0.01 0.16 -0.04 3.20 3.49 2fdiA1 HIS 172 HD2 0.33 0.01 -0.08 -0.04 6.97 7.19 2fdiA1 HIS 172 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.66 2fdiA1 GLY 173 H -0.28 0.71 0.35 -0.55 8.43 8.66 2fdiA1 GLY 173 HA2 -0.18 0.03 0.19 -0.51 4.01 3.54 2fdiA1 GLY 173 HA3 -0.04 0.06 0.53 -0.51 4.01 4.05 2fdiA1 ASP 174 H -0.01 0.64 -0.12 -0.55 8.40 8.36 2fdiA1 ASP 174 HA 0.00 -0.16 0.64 -0.75 4.63 4.36 2fdiA1 ASP 174 HB2 -0.01 0.16 0.18 -0.04 2.71 3.00 2fdiA1 ASP 174 HB3 -0.05 0.08 -0.06 -0.04 2.70 2.63 2fdiA1 VAL 175 H -0.04 0.50 0.31 -0.55 8.24 8.46 2fdiA1 VAL 175 HA -0.10 0.46 1.17 -0.75 4.13 4.91 2fdiA1 VAL 175 HB -0.12 -0.00 0.22 -0.04 2.12 2.17 2fdiA1 VAL 175 HG13 -0.21 0.02 -0.13 -0.04 0.97 0.60 2fdiA1 VAL 175 HG23 0.10 0.00 -0.11 -0.04 0.95 0.90 2fdiA1 VAL 176 H -0.27 0.58 0.35 -0.55 8.24 8.35 2fdiA1 VAL 176 HA -0.53 0.25 1.10 -0.75 4.13 4.20 2fdiA1 VAL 176 HB -0.83 -0.01 0.03 -0.04 2.12 1.28 2fdiA1 VAL 176 HG13 -2.03 0.00 -0.31 -0.04 0.97 -1.41 2fdiA1 VAL 176 HG23 -0.39 -0.02 -0.26 -0.04 0.95 0.24 2fdiA1 VAL 177 H -0.57 0.73 0.30 -0.55 8.24 8.15 2fdiA1 VAL 177 HA -0.43 0.17 0.94 -0.75 4.13 4.06 2fdiA1 VAL 177 HB -0.31 -0.03 0.27 -0.04 2.12 2.01 2fdiA1 VAL 177 HG13 -0.46 0.00 -0.16 -0.04 0.97 0.31 2fdiA1 VAL 177 HG23 -0.32 0.02 -0.11 -0.04 0.95 0.50 2fdiA1 TRP 178 H -0.25 0.77 0.25 -0.55 7.97 8.19 2fdiA1 TRP 178 HA -0.25 0.03 0.62 -0.75 4.62 4.26 2fdiA1 TRP 178 HB2 -0.24 -0.01 0.24 -0.04 3.23 3.18 2fdiA1 TRP 178 HB3 -0.26 0.08 -0.14 -0.04 3.23 2.87 2fdiA1 TRP 178 HD1 -0.22 0.04 -0.08 -0.04 7.22 6.92 2fdiA1 TRP 178 HE1 -0.39 -0.05 -0.10 -0.04 10.20 9.62 2fdiA1 TRP 178 HE3 -0.28 0.00 -0.17 -0.04 7.59 7.11 2fdiA1 TRP 178 HZ2 -1.18 -0.02 -0.15 -0.04 7.44 6.05 2fdiA1 TRP 178 HZ3 -0.42 -0.01 -0.13 -0.04 7.13 6.54 2fdiA1 TRP 178 HH2 -0.44 0.01 -0.16 -0.04 7.19 6.56 2fdiA1 GLY 179 H -0.09 0.38 0.03 -0.55 8.43 8.20 2fdiA1 GLY 179 HA2 -0.13 0.24 0.80 -0.51 4.01 4.41 2fdiA1 GLY 179 HA3 -0.10 0.05 0.27 -0.51 4.01 3.71 2fdiA1 GLY 180 H 0.02 0.21 0.11 -0.55 8.43 8.23 2fdiA1 GLY 180 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 2fdiA1 GLY 180 HA3 -0.03 -0.05 0.44 -0.51 4.01 3.86 2fdiA1 GLU 181 H -0.09 0.09 0.13 -0.55 8.60 8.19 2fdiA1 GLU 181 HA -0.15 0.08 0.40 -0.75 4.29 3.87 2fdiA1 GLU 181 HB2 -0.05 -0.06 0.13 -0.04 2.09 2.07 2fdiA1 GLU 181 HB3 -0.18 0.08 0.06 -0.04 1.99 1.90 2fdiA1 GLU 181 HG2 0.03 0.01 -0.02 -0.04 2.34 2.33 2fdiA1 GLU 181 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 2fdiA1 SER 182 H -0.34 0.52 0.05 -0.55 8.46 8.14 2fdiA1 SER 182 HA -1.89 0.00 0.29 -0.75 4.49 2.14 2fdiA1 SER 182 HB2 0.08 -0.03 -0.05 -0.04 3.95 3.91 2fdiA1 SER 182 HB3 -0.12 0.04 -0.12 -0.04 3.93 3.70 2fdiA1 ARG 183 H -0.22 0.29 -0.96 -0.55 8.46 7.02 2fdiA1 ARG 183 HA -0.12 0.01 0.20 -0.75 4.34 3.67 2fdiA1 ARG 183 HB2 -0.08 -0.12 -0.27 -0.04 1.90 1.39 2fdiA1 ARG 183 HB3 -0.10 0.24 -0.12 -0.04 1.80 1.78 2fdiA1 ARG 183 HG2 -0.04 0.30 -0.05 -0.04 1.67 1.83 2fdiA1 ARG 183 HG3 -0.06 -0.07 -0.17 -0.04 1.67 1.33 2fdiA1 ARG 183 HD2 -0.06 -0.11 0.08 -0.04 3.22 3.09 2fdiA1 ARG 183 HD3 -0.07 0.01 0.10 -0.04 3.22 3.22 2fdiA1 LEU 184 H -0.26 0.43 -0.45 -0.55 8.37 7.55 2fdiA1 LEU 184 HA -0.06 0.18 0.74 -0.75 4.35 4.46 2fdiA1 LEU 184 HB2 -0.01 0.01 -0.00 -0.04 1.64 1.59 2fdiA1 LEU 184 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.63 2fdiA1 LEU 184 HG -0.07 0.06 -0.14 -0.04 1.64 1.45 2fdiA1 LEU 184 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.81 2fdiA1 LEU 184 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 2fdiA1 PHE 185 H -0.11 0.38 -0.35 -0.55 8.34 7.71 2fdiA1 PHE 185 HA 0.02 0.08 0.29 -0.75 4.62 4.26 2fdiA1 PHE 185 HB2 -0.14 0.15 0.03 -0.04 3.15 3.14 2fdiA1 PHE 185 HB3 0.08 0.03 -0.15 -0.04 3.06 2.98 2fdiA1 PHE 185 HD2 -0.01 0.02 -0.25 -0.04 7.28 7.00 2fdiA1 PHE 185 HE2 0.08 -0.11 -0.04 -0.04 7.38 7.26 2fdiA1 PHE 185 HZ 0.08 -0.12 -0.04 -0.04 7.32 7.20 2fdiA1 TYR 186 H 0.26 0.26 0.09 -0.55 8.29 8.35 2fdiA1 TYR 186 HA -0.06 0.18 0.37 -0.75 4.56 4.28 2fdiA1 TYR 186 HB2 -0.04 -0.02 0.08 -0.04 3.06 3.04 2fdiA1 TYR 186 HB3 -0.09 -0.04 -0.08 -0.04 2.98 2.74 2fdiA1 TYR 186 HD2 -0.04 0.07 -0.40 -0.04 7.15 6.74 2fdiA1 TYR 186 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 2fdiA1 HIS 187 H -0.53 0.51 0.43 -0.55 8.41 8.28 2fdiA1 HIS 187 HA -0.26 0.19 0.82 -0.75 4.63 4.63 2fdiA1 HIS 187 HB2 -0.81 -0.03 0.09 -0.04 3.26 2.48 2fdiA1 HIS 187 HB3 -0.26 0.03 -0.20 -0.04 3.20 2.72 2fdiA1 HIS 187 HD2 -0.09 -0.06 -0.22 -0.04 6.97 6.56 2fdiA1 HIS 187 HE1 -0.32 -0.23 -0.02 -0.04 7.75 7.14 2fdiA1 GLY 188 H -0.51 0.57 0.37 -0.55 8.43 8.31 2fdiA1 GLY 188 HA2 -0.05 0.08 0.39 -0.51 4.01 3.93 2fdiA1 GLY 188 HA3 -0.10 0.06 0.24 -0.51 4.01 3.70 2fdiA1 ILE 189 H 0.03 0.54 0.30 -0.55 8.25 8.57 2fdiA1 ILE 189 HA -0.02 0.27 1.05 -0.75 4.18 4.73 2fdiA1 ILE 189 HB 0.14 -0.12 0.03 -0.04 1.89 1.90 2fdiA1 ILE 189 HG12 0.15 -0.05 -0.45 -0.04 1.49 1.09 2fdiA1 ILE 189 HG13 -0.06 -0.02 -0.19 -0.04 1.21 0.90 2fdiA1 ILE 189 HG23 -0.21 0.06 -0.19 -0.04 0.93 0.55 2fdiA1 ILE 189 HD13 0.15 0.01 -0.13 -0.04 0.88 0.88 2fdiA1 GLN 190 H -0.01 0.53 0.24 -0.55 8.47 8.68 2fdiA1 GLN 190 HA -0.00 0.06 0.52 -0.75 4.36 4.17 2fdiA1 GLN 190 HB2 -0.00 -0.08 0.11 -0.04 2.15 2.14 2fdiA1 GLN 190 HB3 -0.01 0.06 0.05 -0.04 2.02 2.09 2fdiA1 GLN 190 HG2 -0.03 -0.00 -0.03 -0.04 2.40 2.30 2fdiA1 GLN 190 HG3 -0.03 0.01 -0.07 -0.04 2.39 2.25 2fdiA1 GLN 190 HE21 -0.03 -0.02 -0.10 -0.04 6.97 6.77 2fdiA1 GLN 190 HE22 -0.05 0.02 -0.14 -0.04 7.69 7.47 2fdiA1 PRO 191 HA 0.05 0.31 0.16 -0.51 4.44 4.44 2fdiA1 PRO 191 HB2 0.01 -0.07 0.03 -0.04 2.28 2.21 2fdiA1 PRO 191 HB3 0.02 0.12 0.04 -0.04 2.02 2.16 2fdiA1 PRO 191 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 2fdiA1 PRO 191 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 2fdiA1 PRO 191 HD2 0.00 0.04 0.15 -0.04 3.68 3.84 2fdiA1 PRO 191 HD3 0.00 0.08 0.19 -0.04 3.65 3.89 2fdiA1 LEU 192 H 0.06 0.52 0.06 -0.55 8.37 8.46 2fdiA1 LEU 192 HA -0.00 0.03 0.44 -0.75 4.35 4.07 2fdiA1 LEU 192 HB2 0.06 0.07 0.02 -0.04 1.64 1.75 2fdiA1 LEU 192 HB3 0.05 -0.14 0.03 -0.04 1.64 1.54 2fdiA1 LEU 192 HG 0.01 0.19 -0.28 -0.04 1.64 1.51 2fdiA1 LEU 192 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.62 2fdiA1 LEU 192 HD23 0.02 -0.07 -0.35 -0.04 0.89 0.46 2fdiA1 LYS 193 H 0.01 0.14 0.19 -0.55 8.42 8.21 2fdiA1 LYS 193 HA 0.02 -0.01 0.49 -0.75 4.32 4.06 2fdiA1 LYS 193 HB2 0.01 -0.01 0.12 -0.04 1.87 1.96 2fdiA1 LYS 193 HB3 0.02 0.02 0.10 -0.04 1.79 1.88 2fdiA1 LYS 193 HG2 0.02 0.28 -0.08 -0.04 1.46 1.65 2fdiA1 LYS 193 HG3 0.02 -0.09 0.09 -0.04 1.46 1.43 2fdiA1 LYS 193 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2fdiA1 LYS 193 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.64 2fdiA1 LYS 193 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 2fdiA1 LYS 193 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2fdiA1 ALA 194 H 0.02 0.04 0.19 -0.55 8.40 8.10 2fdiA1 ALA 194 HA 0.03 0.09 0.45 -0.75 4.34 4.16 2fdiA1 ALA 194 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 2fdiA1 GLY 195 H 0.06 0.31 0.27 -0.55 8.43 8.52 2fdiA1 GLY 195 HA2 0.08 -0.00 0.34 -0.51 4.01 3.92 2fdiA1 GLY 195 HA3 0.07 0.10 0.43 -0.51 4.01 4.10 2fdiA1 PHE 196 H 0.17 0.20 0.19 -0.55 8.34 8.35 2fdiA1 PHE 196 HA 0.04 0.53 1.10 -0.75 4.62 5.53 2fdiA1 PHE 196 HB2 0.01 0.02 -0.06 -0.04 3.15 3.09 2fdiA1 PHE 196 HB3 0.01 -0.06 0.08 -0.04 3.06 3.04 2fdiA1 PHE 196 HD2 -0.00 0.02 -0.06 -0.04 7.28 7.20 2fdiA1 PHE 196 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.24 2fdiA1 PHE 196 HZ -0.01 0.00 -0.07 -0.04 7.32 7.21 2fdiA1 HIS 197 H -0.68 0.60 0.24 -0.55 8.41 8.03 2fdiA1 HIS 197 HA -0.40 0.24 0.81 -0.75 4.63 4.53 2fdiA1 HIS 197 HB2 -0.18 0.14 -0.26 -0.04 3.26 2.92 2fdiA1 HIS 197 HB3 -0.24 -0.16 0.00 -0.04 3.20 2.76 2fdiA1 HIS 197 HD2 -0.10 0.14 -0.08 -0.04 6.97 6.89 2fdiA1 HIS 197 HE1 -0.65 0.04 0.03 -0.04 7.75 7.13 2fdiA1 PRO 198 HA -0.18 0.12 0.43 -0.51 4.44 4.30 2fdiA1 PRO 198 HB2 -0.18 -0.01 0.06 -0.04 2.28 2.11 2fdiA1 PRO 198 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 2fdiA1 PRO 198 HG2 -0.19 0.06 0.09 -0.04 2.03 1.95 2fdiA1 PRO 198 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 2fdiA1 PRO 198 HD2 -1.24 0.07 0.21 -0.04 3.68 2.68 2fdiA1 PRO 198 HD3 -0.55 0.23 0.19 -0.04 3.65 3.48 2fdiA1 LEU 199 H 0.31 0.02 -0.22 -0.55 8.37 7.93 2fdiA1 LEU 199 HA 0.05 0.27 0.83 -0.75 4.35 4.74 2fdiA1 LEU 199 HB2 0.10 -0.07 0.02 -0.04 1.64 1.65 2fdiA1 LEU 199 HB3 0.08 0.05 -0.01 -0.04 1.64 1.72 2fdiA1 LEU 199 HG 0.02 -0.05 -0.06 -0.04 1.64 1.52 2fdiA1 LEU 199 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 2fdiA1 LEU 199 HD23 0.02 0.04 -0.05 -0.04 0.89 0.85 2fdiA1 THR 200 H 0.09 -0.00 -0.09 -0.55 8.28 7.73 2fdiA1 THR 200 HA 0.13 0.29 0.93 -0.75 4.39 4.99 2fdiA1 THR 200 HB 0.02 0.02 0.02 -0.04 4.32 4.34 2fdiA1 THR 200 HG23 0.15 -0.01 -0.24 -0.04 1.22 1.08 2fdiA1 ILE 201 H -0.12 0.40 -0.00 -0.55 8.25 7.98 2fdiA1 ILE 201 HA -0.15 0.09 0.44 -0.75 4.18 3.81 2fdiA1 ILE 201 HB 0.05 0.12 0.26 -0.04 1.89 2.28 2fdiA1 ILE 201 HG12 0.06 -0.04 -0.52 -0.04 1.49 0.95 2fdiA1 ILE 201 HG13 0.09 0.02 -0.11 -0.04 1.21 1.16 2fdiA1 ILE 201 HG23 0.17 0.00 -0.05 -0.04 0.93 1.02 2fdiA1 ILE 201 HD13 0.15 0.01 -0.03 -0.04 0.88 0.97 2fdiA1 ASP 202 H 0.01 0.36 0.32 -0.55 8.40 8.54 2fdiA1 ASP 202 HA 0.04 0.30 1.07 -0.75 4.63 5.28 2fdiA1 ASP 202 HB2 0.04 -0.01 0.29 -0.04 2.71 3.00 2fdiA1 ASP 202 HB3 0.09 -0.02 -0.00 -0.04 2.70 2.73 2fdiA1 CYS 203 H -0.07 0.15 -0.05 -0.55 8.50 7.97 2fdiA1 CYS 203 HA -0.08 0.32 0.96 -0.75 4.58 5.03 2fdiA1 CYS 203 HB2 -0.27 0.12 0.08 -0.04 2.97 2.86 2fdiA1 CYS 203 HB3 -0.15 -0.04 -0.13 -0.04 2.97 2.61 2fdiA1 ARG 204 H -0.13 0.56 0.34 -0.55 8.46 8.68 2fdiA1 ARG 204 HA -0.10 0.13 1.06 -0.75 4.34 4.68 2fdiA1 ARG 204 HB2 -0.06 0.09 -0.08 -0.04 1.90 1.81 2fdiA1 ARG 204 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.71 2fdiA1 ARG 204 HG2 -0.01 -0.09 -0.42 -0.04 1.67 1.11 2fdiA1 ARG 204 HG3 -0.02 0.10 -0.00 -0.04 1.67 1.70 2fdiA1 ARG 204 HD2 -0.10 0.24 -0.22 -0.04 3.22 3.09 2fdiA1 ARG 204 HD3 -0.35 -0.08 -0.21 -0.04 3.22 2.54 2fdiA1 TYR 205 H 0.09 0.65 0.35 -0.55 8.29 8.83 2fdiA1 TYR 205 HA 0.11 0.41 1.14 -0.75 4.56 5.46 2fdiA1 TYR 205 HB2 0.04 -0.13 0.03 -0.04 3.06 2.96 2fdiA1 TYR 205 HB3 0.09 0.02 -0.03 -0.04 2.98 3.02 2fdiA1 TYR 205 HD2 0.06 0.02 -0.14 -0.04 7.15 7.06 2fdiA1 TYR 205 HE2 -0.18 0.01 -0.10 -0.04 6.85 6.54 2fdiA1 ASN 206 H 0.27 0.61 0.32 -0.55 8.53 9.19 2fdiA1 ASN 206 HA 0.09 0.32 0.90 -0.75 4.76 5.33 2fdiA1 ASN 206 HB2 0.13 0.01 -0.15 -0.04 2.88 2.83 2fdiA1 ASN 206 HB3 0.26 -0.05 -0.00 -0.04 2.79 2.96 2fdiA1 ASN 206 HD21 0.07 -0.06 -0.20 -0.04 7.03 6.79 2fdiA1 ASN 206 HD22 0.05 -0.02 -0.22 -0.04 7.74 7.51 2fdiA1 LEU 207 H 0.00 0.60 0.34 -0.55 8.37 8.77 2fdiA1 LEU 207 HA -0.11 0.34 1.01 -0.75 4.35 4.84 2fdiA1 LEU 207 HB2 -0.15 -0.08 0.10 -0.04 1.64 1.48 2fdiA1 LEU 207 HB3 -0.54 0.01 -0.02 -0.04 1.64 1.06 2fdiA1 LEU 207 HG -0.11 -0.00 -0.14 -0.04 1.64 1.35 2fdiA1 LEU 207 HD13 -0.63 -0.02 -0.12 -0.04 0.93 0.12 2fdiA1 LEU 207 HD23 -0.09 0.02 -0.15 -0.04 0.89 0.64 2fdiA1 THR 208 H -0.20 0.56 0.27 -0.55 8.28 8.37 2fdiA1 THR 208 HA 0.03 0.40 1.07 -0.75 4.39 5.13 2fdiA1 THR 208 HB 0.02 0.03 -0.08 -0.04 4.32 4.24 2fdiA1 THR 208 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.04 2fdiA1 PHE 209 H 0.30 0.64 0.31 -0.55 8.34 9.04 2fdiA1 PHE 209 HA 0.05 0.25 0.98 -0.75 4.62 5.15 2fdiA1 PHE 209 HB2 0.20 -0.08 0.19 -0.04 3.15 3.42 2fdiA1 PHE 209 HB3 0.13 0.01 0.04 -0.04 3.06 3.20 2fdiA1 PHE 209 HD2 -0.02 0.11 -0.07 -0.04 7.28 7.26 2fdiA1 PHE 209 HE2 -0.03 -0.04 -0.19 -0.04 7.38 7.07 2fdiA1 PHE 209 HZ -0.35 -0.08 -0.07 -0.04 7.32 6.77 2fdiA1 ARG 210 H 0.12 0.64 0.43 -0.55 8.46 9.09 2fdiA1 ARG 210 HA 0.28 0.30 0.93 -0.75 4.34 5.10 2fdiA1 ARG 210 HB2 0.05 -0.08 -0.12 -0.04 1.90 1.70 2fdiA1 ARG 210 HB3 0.08 0.07 -0.12 -0.04 1.80 1.79 2fdiA1 ARG 210 HG2 0.12 0.04 -0.20 -0.04 1.67 1.59 2fdiA1 ARG 210 HG3 0.12 0.05 -0.85 -0.04 1.67 0.94 2fdiA1 ARG 210 HD2 0.08 0.05 -0.16 -0.04 3.22 3.15 2fdiA1 ARG 210 HD3 0.28 -0.05 -0.17 -0.04 3.22 3.24 2fdiA1 GLN 211 H 0.12 0.38 0.05 -0.55 8.47 8.47 2fdiA1 GLN 211 HA -0.10 -0.03 0.88 -0.75 4.36 4.36 2fdiA1 GLN 211 HB2 0.07 0.06 0.20 -0.04 2.15 2.44 2fdiA1 GLN 211 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 2fdiA1 GLN 211 HG2 -0.28 0.23 -0.22 -0.04 2.40 2.09 2fdiA1 GLN 211 HG3 -0.22 -0.01 -0.19 -0.04 2.39 1.93 2fdiA1 GLN 211 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.97 2fdiA1 GLN 211 HE22 0.03 0.04 0.02 -0.04 7.69 7.74 2fdiA1 ALA 212 H -0.18 0.04 -0.03 -0.55 8.40 7.68 2fdiA1 ALA 212 HA -0.29 0.19 0.82 -0.75 4.34 4.30 2fdiA1 ALA 212 HB3 -1.08 -0.01 -0.13 -0.04 1.41 0.15 2fdiA1 GLY 213 H -0.08 -0.15 -0.05 -0.55 8.43 7.60 2fdiA1 GLY 213 HA2 -0.00 0.05 0.23 -0.51 4.01 3.78 2fdiA1 GLY 213 HA3 0.03 -0.10 0.16 -0.51 4.01 3.59