============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 17 0.840 10.167 -7.051 23.528 -99.200 -91.000 TRP 27 1.040 17.827 -1.824 12.094 -99.200 -91.000 TRP6 27 1.020 17.599 -2.564 14.319 -99.200 -91.000 TYR 35 0.840 5.245 -0.022 7.823 -99.200 -91.000 PHE 36 1.000 9.707 6.688 10.649 -99.200 -91.000 PHE 42 1.000 -3.302 7.248 4.555 -99.200 -91.000 PHE 46 1.000 -13.493 15.718 1.784 -99.200 -91.000 PHE 49 1.000 -5.972 20.406 -1.441 -99.200 -91.000 TRP 62 1.040 16.464 17.442 15.996 -99.200 -91.000 TRP6 62 1.020 14.973 17.684 14.193 -99.200 -91.000 PHE 69 1.000 17.961 11.430 4.381 -99.200 -91.000 HIS 93 0.900 5.954 23.568 16.693 -99.200 -91.000 HIS 100 0.900 4.727 20.403 30.042 -99.200 -91.000 TYR 106 0.840 -4.478 18.161 21.344 -99.200 -91.000 TYR 109 0.840 0.940 23.119 14.281 -99.200 -91.000 PHE 121 1.000 1.854 8.468 12.967 -99.200 -91.000 TYR 129 0.840 10.117 4.103 20.735 -99.200 -91.000 HIS 135 0.900 -0.417 10.625 27.292 -99.200 -91.000 TYR 147 0.840 10.387 -12.635 12.910 -99.200 -91.000 HIS 151 0.900 25.684 -5.633 21.718 -99.200 -91.000 PHE 155 1.000 18.082 -4.692 24.889 -99.200 -91.000 PHE 156 1.000 8.579 -0.826 22.944 -99.200 -91.000 PHE 160 1.000 5.073 -4.262 21.228 -99.200 -91.000 TRP 165 1.040 3.284 -6.404 29.461 -99.200 -91.000 TRP6 165 1.020 2.081 -4.953 30.884 -99.200 -91.000 TRP 169 1.040 0.209 -3.474 24.823 -99.200 -91.000 TRP6 169 1.020 -0.294 -1.629 23.433 -99.200 -91.000 HIS 174 0.900 -0.576 -7.448 6.248 -99.200 -91.000 TRP 180 1.040 -4.843 3.003 12.177 -99.200 -91.000 TRP6 180 1.020 -2.771 4.095 12.407 -99.200 -91.000 HIS 187 0.900 0.058 -11.628 5.765 -99.200 -91.000 PHE 195 1.000 20.009 -6.461 9.108 -99.200 -91.000 TYR 197 0.840 11.800 -5.581 6.956 -99.200 -91.000 PHE 199 1.000 6.636 -3.608 7.083 -99.200 -91.000 TRP 202 1.040 1.804 -6.220 18.104 -99.200 -91.000 TRP6 202 1.020 1.642 -8.198 19.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dajA1 MET 1 HA -0.07 -0.07 0.15 -0.75 4.52 3.78 1dajA1 MET 1 HB2 0.01 -0.03 0.09 -0.04 2.15 2.19 1dajA1 MET 1 HB3 0.04 0.01 -0.01 -0.04 2.03 2.04 1dajA1 MET 1 HG2 -0.03 -0.02 0.02 -0.04 2.63 2.56 1dajA1 MET 1 HG3 -0.01 0.01 -0.00 -0.04 2.56 2.51 1dajA1 MET 1 HE3 -0.08 -0.01 0.01 -0.04 2.10 1.98 1dajA1 ASN 2 H 0.05 0.03 -0.00 -0.55 8.53 8.07 1dajA1 ASN 2 HA 0.23 0.09 0.46 -0.75 4.76 4.78 1dajA1 ASN 2 HB2 0.06 0.03 -0.47 -0.04 2.88 2.46 1dajA1 ASN 2 HB3 0.09 -0.02 -0.12 -0.04 2.79 2.69 1dajA1 ASN 2 HD21 -0.05 -0.10 -0.04 -0.04 7.03 6.81 1dajA1 ASN 2 HD22 0.04 -0.00 0.02 -0.04 7.74 7.76 1dajA1 GLN 3 H 0.12 0.21 0.08 -0.55 8.47 8.33 1dajA1 GLN 3 HA 0.34 0.16 0.81 -0.75 4.36 4.92 1dajA1 GLN 3 HB2 0.11 -0.01 0.09 -0.04 2.15 2.30 1dajA1 GLN 3 HB3 0.17 0.12 -0.06 -0.04 2.02 2.21 1dajA1 GLN 3 HG2 0.44 -0.01 -0.06 -0.04 2.40 2.72 1dajA1 GLN 3 HG3 0.21 0.14 -0.25 -0.04 2.39 2.45 1dajA1 GLN 3 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.88 1dajA1 GLN 3 HE22 0.07 -0.00 -0.04 -0.04 7.69 7.68 1dajA1 GLN 4 H 0.36 0.09 0.09 -0.55 8.47 8.46 1dajA1 GLN 4 HA 0.00 0.18 0.90 -0.75 4.36 4.70 1dajA1 GLN 4 HB2 -0.09 0.02 0.08 -0.04 2.15 2.12 1dajA1 GLN 4 HB3 -0.11 0.03 0.07 -0.04 2.02 1.96 1dajA1 GLN 4 HG2 -0.62 -0.12 -0.17 -0.04 2.40 1.44 1dajA1 GLN 4 HG3 -0.85 0.07 -0.03 -0.04 2.39 1.53 1dajA1 GLN 4 HE21 -0.11 0.03 -0.03 -0.04 6.97 6.82 1dajA1 GLN 4 HE22 -0.10 0.06 -0.01 -0.04 7.69 7.59 1dajA1 LYS 5 H 0.24 -0.00 0.16 -0.55 8.42 8.26 1dajA1 LYS 5 HA 0.06 0.10 0.55 -0.75 4.32 4.27 1dajA1 LYS 5 HB2 0.11 -0.06 0.09 -0.04 1.87 1.97 1dajA1 LYS 5 HB3 0.03 0.07 0.19 -0.04 1.79 2.05 1dajA1 LYS 5 HG2 0.02 0.20 0.12 -0.04 1.46 1.76 1dajA1 LYS 5 HG3 0.05 -0.05 0.07 -0.04 1.46 1.49 1dajA1 LYS 5 HD2 0.24 -0.14 0.03 -0.04 1.69 1.78 1dajA1 LYS 5 HD3 0.09 -0.03 -0.07 -0.04 1.68 1.64 1dajA1 LYS 5 HE2 0.04 0.06 -0.25 -0.04 2.99 2.80 1dajA1 LYS 5 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 1dajA1 SER 6 H 0.05 0.06 0.20 -0.55 8.46 8.22 1dajA1 SER 6 HA 0.05 0.24 0.61 -0.75 4.49 4.64 1dajA1 SER 6 HB2 0.09 -0.04 0.08 -0.04 3.95 4.04 1dajA1 SER 6 HB3 0.07 0.01 0.16 -0.04 3.93 4.13 1dajA1 LEU 7 H 0.04 0.50 0.40 -0.55 8.37 8.76 1dajA1 LEU 7 HA -0.06 0.18 0.84 -0.75 4.35 4.56 1dajA1 LEU 7 HB2 0.00 -0.04 -0.09 -0.04 1.64 1.47 1dajA1 LEU 7 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.52 1dajA1 LEU 7 HG -0.16 0.02 -0.23 -0.04 1.64 1.24 1dajA1 LEU 7 HD13 -0.26 -0.02 -0.07 -0.04 0.93 0.54 1dajA1 LEU 7 HD23 -0.13 0.04 -0.06 -0.04 0.89 0.71 1dajA1 THR 8 H -0.05 0.45 0.34 -0.55 8.28 8.47 1dajA1 THR 8 HA 0.04 0.19 0.97 -0.75 4.39 4.84 1dajA1 THR 8 HB 0.21 -0.00 0.03 -0.04 4.32 4.51 1dajA1 THR 8 HG23 0.00 0.02 0.02 -0.04 1.22 1.21 1dajA1 LEU 9 H 0.05 0.52 0.45 -0.55 8.37 8.85 1dajA1 LEU 9 HA 0.20 0.18 0.95 -0.75 4.35 4.92 1dajA1 LEU 9 HB2 0.05 0.01 -0.03 -0.04 1.64 1.63 1dajA1 LEU 9 HB3 -0.08 -0.06 0.08 -0.04 1.64 1.53 1dajA1 LEU 9 HG 0.29 0.02 0.08 -0.04 1.64 1.98 1dajA1 LEU 9 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1dajA1 LEU 9 HD23 -0.28 -0.01 -0.20 -0.04 0.89 0.36 1dajA1 ILE 10 H 0.28 0.54 0.31 -0.55 8.25 8.83 1dajA1 ILE 10 HA 0.12 0.44 0.90 -0.75 4.18 4.89 1dajA1 ILE 10 HB 0.18 0.04 -0.05 -0.04 1.89 2.02 1dajA1 ILE 10 HG12 0.41 -0.08 -0.18 -0.04 1.49 1.59 1dajA1 ILE 10 HG13 0.24 0.14 0.07 -0.04 1.21 1.63 1dajA1 ILE 10 HG23 0.22 -0.01 -0.07 -0.04 0.93 1.02 1dajA1 ILE 10 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1dajA1 VAL 11 H 0.07 0.56 0.36 -0.55 8.24 8.68 1dajA1 VAL 11 HA 0.17 0.12 0.69 -0.75 4.13 4.35 1dajA1 VAL 11 HB -0.25 0.05 -0.36 -0.04 2.12 1.52 1dajA1 VAL 11 HG13 -0.30 -0.01 -0.19 -0.04 0.97 0.43 1dajA1 VAL 11 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.66 1dajA1 ALA 12 H 0.11 0.29 0.16 -0.55 8.40 8.42 1dajA1 ALA 12 HA -0.11 0.21 0.92 -0.75 4.34 4.61 1dajA1 ALA 12 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1dajA1 LEU 13 H -0.24 0.72 0.34 -0.55 8.37 8.65 1dajA1 LEU 13 HA -0.01 0.36 0.88 -0.75 4.35 4.82 1dajA1 LEU 13 HB2 -0.09 -0.05 -0.20 -0.04 1.64 1.26 1dajA1 LEU 13 HB3 -0.12 -0.07 -0.36 -0.04 1.64 1.05 1dajA1 LEU 13 HG -0.43 0.06 -0.32 -0.04 1.64 0.92 1dajA1 LEU 13 HD13 -0.59 -0.05 -0.10 -0.04 0.93 0.15 1dajA1 LEU 13 HD23 -0.32 0.03 -0.16 -0.04 0.89 0.40 1dajA1 THR 14 H -0.13 0.49 0.31 -0.55 8.28 8.40 1dajA1 THR 14 HA -0.35 0.22 0.81 -0.75 4.39 4.31 1dajA1 THR 14 HB -0.13 0.32 0.36 -0.04 4.32 4.84 1dajA1 THR 14 HG23 -0.09 0.04 0.17 -0.04 1.22 1.30 1dajA1 THR 15 H -0.23 0.38 0.23 -0.55 8.28 8.11 1dajA1 THR 15 HA -0.35 0.09 0.34 -0.75 4.39 3.72 1dajA1 THR 15 HB -0.10 0.03 0.05 -0.04 4.32 4.26 1dajA1 THR 15 HG23 -0.05 0.04 0.04 -0.04 1.22 1.20 1dajA1 SER 16 H -0.06 -0.00 -0.48 -0.55 8.46 7.37 1dajA1 SER 16 HA 0.15 0.21 0.66 -0.75 4.49 4.76 1dajA1 SER 16 HB2 0.22 -0.03 0.01 -0.04 3.95 4.12 1dajA1 SER 16 HB3 0.19 0.06 0.11 -0.04 3.93 4.25 1dajA1 TYR 17 H -0.31 0.60 -0.28 -0.55 8.29 7.75 1dajA1 TYR 17 HA -0.01 0.09 0.24 -0.75 4.56 4.14 1dajA1 TYR 17 HB2 0.26 0.25 -0.03 -0.04 3.06 3.50 1dajA1 TYR 17 HB3 0.27 -0.12 0.22 -0.04 2.98 3.32 1dajA1 TYR 17 HD2 0.02 -0.01 -0.24 -0.04 7.15 6.88 1dajA1 TYR 17 HE2 -0.35 -0.01 0.01 -0.04 6.85 6.45 1dajA1 GLY 18 H 0.03 -0.01 -0.20 -0.55 8.43 7.70 1dajA1 GLY 18 HA2 -0.75 0.17 0.66 -0.51 4.01 3.58 1dajA1 GLY 18 HA3 -0.31 0.08 0.33 -0.51 4.01 3.60 1dajA1 ILE 19 H -0.18 0.55 0.45 -0.55 8.25 8.53 1dajA1 ILE 19 HA 0.26 0.30 1.04 -0.75 4.18 5.02 1dajA1 ILE 19 HB 0.20 0.02 0.11 -0.04 1.89 2.17 1dajA1 ILE 19 HG12 0.07 0.06 -0.27 -0.04 1.49 1.31 1dajA1 ILE 19 HG13 0.03 -0.03 -0.30 -0.04 1.21 0.87 1dajA1 ILE 19 HG23 0.21 0.03 -0.23 -0.04 0.93 0.90 1dajA1 ILE 19 HD13 0.31 -0.04 -0.22 -0.04 0.88 0.88 1dajA1 GLY 20 H -0.22 0.25 0.33 -0.55 8.43 8.25 1dajA1 GLY 20 HA2 -0.47 0.24 0.51 -0.51 4.01 3.78 1dajA1 GLY 20 HA3 -0.22 -0.05 0.35 -0.51 4.01 3.58 1dajA1 ARG 21 H -0.25 0.81 0.26 -0.55 8.46 8.72 1dajA1 ARG 21 HA -0.17 -0.31 0.82 -0.75 4.34 3.93 1dajA1 ARG 21 HB2 -0.20 0.16 0.21 -0.04 1.90 2.03 1dajA1 ARG 21 HB3 -0.20 0.06 0.10 -0.04 1.80 1.71 1dajA1 ARG 21 HG2 -0.03 0.05 -0.03 -0.04 1.67 1.62 1dajA1 ARG 21 HG3 -0.05 -0.00 -0.39 -0.04 1.67 1.18 1dajA1 ARG 21 HD2 -0.12 -0.20 -0.01 -0.04 3.22 2.85 1dajA1 ARG 21 HD3 -0.15 0.33 -0.15 -0.04 3.22 3.21 1dajA1 SER 22 H -0.07 0.08 0.16 -0.55 8.46 8.08 1dajA1 SER 22 HA -0.04 0.04 0.35 -0.75 4.49 4.09 1dajA1 SER 22 HB2 -0.05 0.23 0.10 -0.04 3.95 4.18 1dajA1 SER 22 HB3 -0.03 0.05 0.14 -0.04 3.93 4.04 1dajA1 ASN 23 H -0.07 -0.03 -0.03 -0.55 8.53 7.86 1dajA1 ASN 23 HA -0.07 -0.09 0.23 -0.75 4.76 4.08 1dajA1 ASN 23 HB2 -0.05 0.22 -0.07 -0.04 2.88 2.94 1dajA1 ASN 23 HB3 -0.04 -0.00 0.13 -0.04 2.79 2.84 1dajA1 ASN 23 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.91 1dajA1 ASN 23 HD22 -0.03 0.14 -0.22 -0.04 7.74 7.59 1dajA1 SER 24 H -0.15 -0.04 -0.59 -0.55 8.46 7.13 1dajA1 SER 24 HA -0.16 0.10 0.56 -0.75 4.49 4.23 1dajA1 SER 24 HB2 -0.12 0.15 -0.09 -0.04 3.95 3.85 1dajA1 SER 24 HB3 -0.14 -0.03 0.02 -0.04 3.93 3.73 1dajA1 LEU 25 H -0.26 0.23 0.16 -0.55 8.37 7.95 1dajA1 LEU 25 HA -0.79 0.11 0.69 -0.75 4.35 3.61 1dajA1 LEU 25 HB2 -0.34 0.03 0.25 -0.04 1.64 1.54 1dajA1 LEU 25 HB3 -0.73 0.05 0.10 -0.04 1.64 1.01 1dajA1 LEU 25 HG -0.27 -0.01 0.06 -0.04 1.64 1.38 1dajA1 LEU 25 HD13 -0.13 0.00 0.04 -0.04 0.93 0.81 1dajA1 LEU 25 HD23 -0.67 -0.01 0.05 -0.04 0.89 0.22 1dajA1 PRO 26 HA -0.20 0.14 0.42 -0.51 4.44 4.29 1dajA1 PRO 26 HB2 -0.05 0.00 0.15 -0.04 2.28 2.33 1dajA1 PRO 26 HB3 -0.18 0.05 0.06 -0.04 2.02 1.91 1dajA1 PRO 26 HG2 -0.56 0.00 -0.14 -0.04 2.03 1.29 1dajA1 PRO 26 HG3 -0.36 0.01 -0.17 -0.04 2.03 1.47 1dajA1 PRO 26 HD2 -1.65 0.10 0.10 -0.04 3.68 2.19 1dajA1 PRO 26 HD3 -0.60 0.34 0.45 -0.04 3.65 3.80 1dajA1 TRP 27 H -0.46 0.47 -0.63 -0.55 7.97 6.80 1dajA1 TRP 27 HA -0.05 0.04 0.37 -0.75 4.62 4.23 1dajA1 TRP 27 HB2 -1.14 -0.01 -0.10 -0.04 3.23 1.93 1dajA1 TRP 27 HB3 -0.67 0.22 -0.05 -0.04 3.23 2.69 1dajA1 TRP 27 HD1 -0.26 -0.10 -0.28 -0.04 7.22 6.53 1dajA1 TRP 27 HE1 -0.22 0.01 -0.07 -0.04 10.20 9.88 1dajA1 TRP 27 HE3 -0.28 0.12 -0.25 -0.04 7.59 7.14 1dajA1 TRP 27 HZ2 -0.17 0.17 -0.05 -0.04 7.44 7.35 1dajA1 TRP 27 HZ3 -0.18 -0.00 -0.16 -0.04 7.13 6.74 1dajA1 TRP 27 HH2 -0.18 0.11 -0.09 -0.04 7.19 6.99 1dajA1 LYS 28 H 0.33 0.24 0.07 -0.55 8.42 8.51 1dajA1 LYS 28 HA 0.11 0.14 0.77 -0.75 4.32 4.58 1dajA1 LYS 28 HB2 0.12 -0.04 0.08 -0.04 1.87 1.99 1dajA1 LYS 28 HB3 0.10 0.07 0.06 -0.04 1.79 1.98 1dajA1 LYS 28 HG2 0.25 -0.02 0.14 -0.04 1.46 1.79 1dajA1 LYS 28 HG3 0.31 0.04 0.25 -0.04 1.46 2.03 1dajA1 LYS 28 HD2 0.10 -0.01 0.05 -0.04 1.69 1.79 1dajA1 LYS 28 HD3 0.11 0.03 0.04 -0.04 1.68 1.81 1dajA1 LYS 28 HE2 0.14 0.08 0.12 -0.04 2.99 3.29 1dajA1 LYS 28 HE3 0.09 -0.05 0.08 -0.04 2.99 3.07 1dajA1 LEU 29 H 0.14 0.34 -0.03 -0.55 8.37 8.26 1dajA1 LEU 29 HA 0.11 0.16 0.69 -0.75 4.35 4.56 1dajA1 LEU 29 HB2 -0.01 0.11 -0.04 -0.04 1.64 1.66 1dajA1 LEU 29 HB3 -0.21 -0.12 0.15 -0.04 1.64 1.43 1dajA1 LEU 29 HG -0.41 -0.02 -0.06 -0.04 1.64 1.11 1dajA1 LEU 29 HD13 0.25 -0.01 -0.16 -0.04 0.93 0.97 1dajA1 LEU 29 HD23 -0.87 0.00 -0.18 -0.04 0.89 -0.20 1dajA1 LYS 30 H 0.10 0.33 -0.14 -0.55 8.42 8.15 1dajA1 LYS 30 HA 0.03 0.12 0.37 -0.75 4.32 4.09 1dajA1 LYS 30 HB2 0.06 0.03 0.04 -0.04 1.87 1.96 1dajA1 LYS 30 HB3 0.07 0.03 0.00 -0.04 1.79 1.85 1dajA1 LYS 30 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 1dajA1 LYS 30 HG3 0.02 0.03 0.02 -0.04 1.46 1.48 1dajA1 LYS 30 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 1dajA1 LYS 30 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.65 1dajA1 LYS 30 HE2 0.05 -0.01 -0.16 -0.04 2.99 2.82 1dajA1 LYS 30 HE3 0.04 0.04 -0.05 -0.04 2.99 2.98 1dajA1 LYS 31 H 0.13 0.09 -0.21 -0.55 8.42 7.87 1dajA1 LYS 31 HA 0.13 0.23 0.64 -0.75 4.32 4.55 1dajA1 LYS 31 HB2 0.20 -0.02 -0.00 -0.04 1.87 2.01 1dajA1 LYS 31 HB3 0.22 0.06 -0.01 -0.04 1.79 2.02 1dajA1 LYS 31 HG2 0.10 0.06 -0.02 -0.04 1.46 1.57 1dajA1 LYS 31 HG3 0.10 -0.04 -0.07 -0.04 1.46 1.41 1dajA1 LYS 31 HD2 0.09 0.00 -0.02 -0.04 1.69 1.72 1dajA1 LYS 31 HD3 0.12 0.02 -0.02 -0.04 1.68 1.76 1dajA1 LYS 31 HE2 0.07 0.03 -0.02 -0.04 2.99 3.03 1dajA1 LYS 31 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 1dajA1 GLU 32 H 0.09 -0.00 -0.45 -0.55 8.60 7.69 1dajA1 GLU 32 HA 0.19 0.11 0.40 -0.75 4.29 4.24 1dajA1 GLU 32 HB2 -0.64 -0.05 0.04 -0.04 2.09 1.40 1dajA1 GLU 32 HB3 -0.13 0.18 0.18 -0.04 1.99 2.18 1dajA1 GLU 32 HG2 -0.26 -0.00 -0.01 -0.04 2.34 2.02 1dajA1 GLU 32 HG3 -0.45 -0.01 -0.05 -0.04 2.34 1.79 1dajA1 ILE 33 H 0.06 0.60 -0.03 -0.55 8.25 8.33 1dajA1 ILE 33 HA 0.10 0.04 0.34 -0.75 4.18 3.91 1dajA1 ILE 33 HB -0.00 0.02 0.08 -0.04 1.89 1.95 1dajA1 ILE 33 HG12 -0.03 -0.06 -0.01 -0.04 1.49 1.34 1dajA1 ILE 33 HG13 -0.06 -0.03 -0.01 -0.04 1.21 1.07 1dajA1 ILE 33 HG23 -0.08 0.02 -0.02 -0.04 0.93 0.80 1dajA1 ILE 33 HD13 -0.23 0.01 0.03 -0.04 0.88 0.65 1dajA1 SER 34 H 0.14 0.08 -0.93 -0.55 8.46 7.21 1dajA1 SER 34 HA 0.07 0.12 0.58 -0.75 4.49 4.51 1dajA1 SER 34 HB2 0.12 0.10 0.01 -0.04 3.95 4.14 1dajA1 SER 34 HB3 0.07 0.01 0.05 -0.04 3.93 4.01 1dajA1 TYR 35 H 0.28 0.27 -0.26 -0.55 8.29 8.03 1dajA1 TYR 35 HA -0.07 0.08 0.46 -0.75 4.56 4.28 1dajA1 TYR 35 HB2 0.04 0.01 0.15 -0.04 3.06 3.22 1dajA1 TYR 35 HB3 0.19 0.24 0.26 -0.04 2.98 3.62 1dajA1 TYR 35 HD2 -0.14 0.01 -0.04 -0.04 7.15 6.94 1dajA1 TYR 35 HE2 -0.13 0.03 -0.11 -0.04 6.85 6.60 1dajA1 PHE 36 H 0.33 0.41 -0.09 -0.55 8.34 8.44 1dajA1 PHE 36 HA -0.14 0.03 0.24 -0.75 4.62 3.99 1dajA1 PHE 36 HB2 0.07 -0.00 0.02 -0.04 3.15 3.19 1dajA1 PHE 36 HB3 0.00 0.09 0.06 -0.04 3.06 3.17 1dajA1 PHE 36 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.15 1dajA1 PHE 36 HE2 0.01 0.02 -0.07 -0.04 7.38 7.31 1dajA1 PHE 36 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 1dajA1 LYS 37 H 0.19 0.39 -0.25 -0.55 8.42 8.20 1dajA1 LYS 37 HA -0.11 0.03 0.26 -0.75 4.32 3.74 1dajA1 LYS 37 HB2 0.09 0.07 0.15 -0.04 1.87 2.14 1dajA1 LYS 37 HB3 0.03 -0.02 0.13 -0.04 1.79 1.88 1dajA1 LYS 37 HG2 -0.00 0.02 -0.13 -0.04 1.46 1.31 1dajA1 LYS 37 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 1dajA1 LYS 37 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1dajA1 LYS 37 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1dajA1 LYS 37 HE2 0.02 0.01 0.05 -0.04 2.99 3.03 1dajA1 LYS 37 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1dajA1 ARG 38 H -0.08 0.39 -0.46 -0.55 8.46 7.76 1dajA1 ARG 38 HA -0.07 -0.04 0.36 -0.75 4.34 3.83 1dajA1 ARG 38 HB2 -0.05 0.00 0.21 -0.04 1.90 2.02 1dajA1 ARG 38 HB3 -0.18 0.14 0.32 -0.04 1.80 2.03 1dajA1 ARG 38 HG2 -0.15 0.02 -0.06 -0.04 1.67 1.44 1dajA1 ARG 38 HG3 -0.07 -0.04 0.00 -0.04 1.67 1.52 1dajA1 ARG 38 HD2 -0.01 -0.06 0.00 -0.04 3.22 3.12 1dajA1 ARG 38 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1dajA1 VAL 39 H -0.41 0.99 0.08 -0.55 8.24 8.35 1dajA1 VAL 39 HA -0.20 0.02 0.43 -0.75 4.13 3.63 1dajA1 VAL 39 HB -0.57 0.05 0.10 -0.04 2.12 1.66 1dajA1 VAL 39 HG13 -0.14 -0.03 -0.12 -0.04 0.97 0.64 1dajA1 VAL 39 HG23 -1.10 0.04 -0.01 -0.04 0.95 -0.16 1dajA1 THR 40 H -0.60 0.75 -0.08 -0.55 8.28 7.80 1dajA1 THR 40 HA -0.99 0.02 0.34 -0.75 4.39 3.01 1dajA1 THR 40 HB -0.56 -0.08 -0.05 -0.04 4.32 3.59 1dajA1 THR 40 HG23 -1.16 -0.04 -0.10 -0.04 1.22 -0.11 1dajA1 SER 41 H -0.18 0.36 -0.56 -0.55 8.46 7.53 1dajA1 SER 41 HA -0.08 0.13 0.80 -0.75 4.49 4.60 1dajA1 SER 41 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.89 1dajA1 SER 41 HB3 -0.04 -0.06 0.07 -0.04 3.93 3.85 1dajA1 PHE 42 H 0.04 0.39 0.08 -0.55 8.34 8.29 1dajA1 PHE 42 HA -0.09 -0.09 0.34 -0.75 4.62 4.03 1dajA1 PHE 42 HB2 -0.11 0.01 0.10 -0.04 3.15 3.11 1dajA1 PHE 42 HB3 -0.13 0.08 0.17 -0.04 3.06 3.15 1dajA1 PHE 42 HD2 -0.14 -0.01 -0.09 -0.04 7.28 7.00 1dajA1 PHE 42 HE2 -0.13 -0.03 -0.14 -0.04 7.38 7.03 1dajA1 PHE 42 HZ -0.08 -0.11 -0.12 -0.04 7.32 6.97 1dajA1 VAL 43 H -0.50 0.20 0.20 -0.55 8.24 7.59 1dajA1 VAL 43 HA -0.63 0.14 0.76 -0.75 4.13 3.64 1dajA1 VAL 43 HB -0.25 -0.01 -0.01 -0.04 2.12 1.80 1dajA1 VAL 43 HG13 -0.19 0.01 -0.28 -0.04 0.97 0.47 1dajA1 VAL 43 HG23 -0.16 0.14 -0.19 -0.04 0.95 0.71 1dajA1 PRO 44 HA -0.15 0.05 0.47 -0.51 4.44 4.30 1dajA1 PRO 44 HB2 -0.06 -0.10 0.08 -0.04 2.28 2.16 1dajA1 PRO 44 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1dajA1 PRO 44 HG2 -0.14 0.05 0.06 -0.04 2.03 1.96 1dajA1 PRO 44 HG3 -0.19 0.15 0.03 -0.04 2.03 1.97 1dajA1 PRO 44 HD2 -0.26 0.04 0.13 -0.04 3.68 3.56 1dajA1 PRO 44 HD3 -0.54 0.29 0.18 -0.04 3.65 3.53 1dajA1 THR 45 H 0.00 0.18 0.22 -0.55 8.28 8.13 1dajA1 THR 45 HA -0.10 0.20 0.37 -0.75 4.39 4.11 1dajA1 THR 45 HB -0.04 0.05 0.05 -0.04 4.32 4.34 1dajA1 THR 45 HG23 0.02 0.02 0.11 -0.04 1.22 1.34 1dajA1 PHE 46 H 0.16 0.10 -0.11 -0.55 8.34 7.94 1dajA1 PHE 46 HA 0.01 0.09 0.41 -0.75 4.62 4.38 1dajA1 PHE 46 HB2 -0.00 -0.02 0.09 -0.04 3.15 3.18 1dajA1 PHE 46 HB3 -0.02 0.01 -0.02 -0.04 3.06 2.99 1dajA1 PHE 46 HD2 0.01 -0.00 -0.10 -0.04 7.28 7.15 1dajA1 PHE 46 HE2 0.02 0.00 -0.00 -0.04 7.38 7.35 1dajA1 PHE 46 HZ 0.01 -0.00 0.01 -0.04 7.32 7.30 1dajA1 ASP 47 H 0.05 0.25 -0.41 -0.55 8.40 7.74 1dajA1 ASP 47 HA 0.02 0.06 0.68 -0.75 4.63 4.63 1dajA1 ASP 47 HB2 -0.06 0.16 0.05 -0.04 2.71 2.82 1dajA1 ASP 47 HB3 -0.03 -0.05 0.06 -0.04 2.70 2.64 1dajA1 SER 48 H -0.11 0.18 -0.18 -0.55 8.46 7.80 1dajA1 SER 48 HA -0.16 0.08 0.17 -0.75 4.49 3.83 1dajA1 SER 48 HB2 -0.26 0.17 0.14 -0.04 3.95 3.96 1dajA1 SER 48 HB3 -0.25 -0.03 0.11 -0.04 3.93 3.72 1dajA1 PHE 49 H -0.04 -0.06 -1.29 -0.55 8.34 6.40 1dajA1 PHE 49 HA -0.07 0.20 0.84 -0.75 4.62 4.84 1dajA1 PHE 49 HB2 -0.17 0.04 0.02 -0.04 3.15 3.00 1dajA1 PHE 49 HB3 -0.11 -0.01 -0.03 -0.04 3.06 2.86 1dajA1 PHE 49 HD2 -0.10 0.04 0.09 -0.04 7.28 7.27 1dajA1 PHE 49 HE2 -0.05 -0.04 0.00 -0.04 7.38 7.26 1dajA1 PHE 49 HZ -0.04 -0.05 -0.01 -0.04 7.32 7.19 1dajA1 GLU 50 H 0.06 0.10 0.14 -0.55 8.60 8.35 1dajA1 GLU 50 HA 0.06 0.27 0.87 -0.75 4.29 4.74 1dajA1 GLU 50 HB2 0.03 0.02 -0.04 -0.04 2.09 2.06 1dajA1 GLU 50 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 1dajA1 GLU 50 HG2 0.01 0.05 -0.13 -0.04 2.34 2.23 1dajA1 GLU 50 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 1dajA1 SER 51 H -0.01 0.27 0.10 -0.55 8.46 8.28 1dajA1 SER 51 HA -0.02 0.06 0.38 -0.75 4.49 4.16 1dajA1 SER 51 HB2 -0.06 0.12 -0.09 -0.04 3.95 3.88 1dajA1 SER 51 HB3 -0.07 -0.04 -0.25 -0.04 3.93 3.53 1dajA1 MET 52 H -0.05 0.35 0.18 -0.55 8.47 8.40 1dajA1 MET 52 HA -0.06 0.23 0.86 -0.75 4.52 4.80 1dajA1 MET 52 HB2 -0.08 0.10 0.07 -0.04 2.15 2.20 1dajA1 MET 52 HB3 -0.07 0.05 0.05 -0.04 2.03 2.02 1dajA1 MET 52 HG2 -0.03 0.16 0.06 -0.04 2.63 2.77 1dajA1 MET 52 HG3 -0.02 0.04 -0.26 -0.04 2.56 2.28 1dajA1 MET 52 HE3 0.01 0.00 -0.12 -0.04 2.10 1.95 1dajA1 ASN 53 H -0.02 0.32 0.27 -0.55 8.53 8.55 1dajA1 ASN 53 HA 0.00 -0.01 0.90 -0.75 4.76 4.90 1dajA1 ASN 53 HB2 0.10 0.21 0.09 -0.04 2.88 3.24 1dajA1 ASN 53 HB3 0.41 -0.03 0.06 -0.04 2.79 3.19 1dajA1 ASN 53 HD21 -0.00 0.41 -0.46 -0.04 7.03 6.94 1dajA1 ASN 53 HD22 0.03 0.12 -0.64 -0.04 7.74 7.21 1dajA1 VAL 54 H 0.06 0.89 0.59 -0.55 8.24 9.22 1dajA1 VAL 54 HA 0.01 0.30 0.96 -0.75 4.13 4.65 1dajA1 VAL 54 HB -0.06 -0.03 0.18 -0.04 2.12 2.17 1dajA1 VAL 54 HG13 -0.03 -0.03 -0.21 -0.04 0.97 0.65 1dajA1 VAL 54 HG23 -0.13 0.00 -0.18 -0.04 0.95 0.60 1dajA1 VAL 55 H 0.07 0.76 0.29 -0.55 8.24 8.82 1dajA1 VAL 55 HA 0.20 0.15 0.95 -0.75 4.13 4.68 1dajA1 VAL 55 HB 0.15 -0.07 -0.06 -0.04 2.12 2.10 1dajA1 VAL 55 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 1dajA1 VAL 55 HG23 0.09 -0.01 -0.04 -0.04 0.95 0.95 1dajA1 LEU 56 H 0.12 1.36 0.55 -0.55 8.37 9.86 1dajA1 LEU 56 HA 0.02 0.30 0.94 -0.75 4.35 4.85 1dajA1 LEU 56 HB2 0.04 -0.06 0.21 -0.04 1.64 1.79 1dajA1 LEU 56 HB3 -0.00 -0.09 0.06 -0.04 1.64 1.57 1dajA1 LEU 56 HG 0.00 0.08 -0.14 -0.04 1.64 1.55 1dajA1 LEU 56 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1dajA1 LEU 56 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 1dajA1 MET 57 H -0.00 0.56 0.37 -0.55 8.47 8.85 1dajA1 MET 57 HA -0.02 0.32 0.80 -0.75 4.52 4.86 1dajA1 MET 57 HB2 0.08 -0.08 -0.07 -0.04 2.15 2.03 1dajA1 MET 57 HB3 0.11 0.07 -0.31 -0.04 2.03 1.86 1dajA1 MET 57 HG2 0.01 0.03 -0.03 -0.04 2.63 2.60 1dajA1 MET 57 HG3 0.10 0.01 -0.29 -0.04 2.56 2.34 1dajA1 MET 57 HE3 0.18 -0.01 -0.18 -0.04 2.10 2.05 1dajA1 GLY 58 H -0.05 0.34 0.35 -0.55 8.43 8.52 1dajA1 GLY 58 HA2 -0.03 0.24 0.71 -0.51 4.01 4.42 1dajA1 GLY 58 HA3 -0.04 -0.15 0.46 -0.51 4.01 3.77 1dajA1 ARG 59 H -0.00 0.29 0.25 -0.55 8.46 8.45 1dajA1 ARG 59 HA 0.06 0.15 0.31 -0.75 4.34 4.11 1dajA1 ARG 59 HB2 0.01 0.07 0.18 -0.04 1.90 2.12 1dajA1 ARG 59 HB3 0.03 -0.04 0.08 -0.04 1.80 1.82 1dajA1 ARG 59 HG2 0.10 0.02 -0.00 -0.04 1.67 1.74 1dajA1 ARG 59 HG3 0.03 0.05 -0.00 -0.04 1.67 1.70 1dajA1 ARG 59 HD2 0.03 0.10 -0.01 -0.04 3.22 3.30 1dajA1 ARG 59 HD3 0.02 -0.07 0.01 -0.04 3.22 3.14 1dajA1 LYS 60 H 0.02 -0.00 -0.15 -0.55 8.42 7.73 1dajA1 LYS 60 HA 0.03 0.18 0.46 -0.75 4.32 4.24 1dajA1 LYS 60 HB2 -0.01 -0.14 0.06 -0.04 1.87 1.73 1dajA1 LYS 60 HB3 -0.01 0.10 0.02 -0.04 1.79 1.86 1dajA1 LYS 60 HG2 0.01 0.12 0.01 -0.04 1.46 1.56 1dajA1 LYS 60 HG3 0.01 -0.09 0.05 -0.04 1.46 1.38 1dajA1 LYS 60 HD2 -0.00 0.07 0.02 -0.04 1.69 1.74 1dajA1 LYS 60 HD3 -0.01 -0.08 0.04 -0.04 1.68 1.59 1dajA1 LYS 60 HE2 -0.02 -0.08 0.02 -0.04 2.99 2.87 1dajA1 LYS 60 HE3 -0.01 0.10 0.02 -0.04 2.99 3.06 1dajA1 THR 61 H 0.03 0.09 -0.26 -0.55 8.28 7.59 1dajA1 THR 61 HA -0.01 0.11 0.41 -0.75 4.39 4.15 1dajA1 THR 61 HB 0.05 0.07 -0.07 -0.04 4.32 4.33 1dajA1 THR 61 HG23 0.01 0.07 -0.14 -0.04 1.22 1.12 1dajA1 TRP 62 H 0.24 0.26 -0.26 -0.55 7.97 7.67 1dajA1 TRP 62 HA -0.00 0.08 0.33 -0.75 4.62 4.27 1dajA1 TRP 62 HB2 -0.00 -0.04 -0.00 -0.04 3.23 3.14 1dajA1 TRP 62 HB3 -0.01 0.19 0.13 -0.04 3.23 3.49 1dajA1 TRP 62 HD1 -0.01 -0.02 -0.06 -0.04 7.22 7.09 1dajA1 TRP 62 HE1 -0.00 0.02 -0.02 -0.04 10.20 10.16 1dajA1 TRP 62 HE3 0.02 -0.03 -0.05 -0.04 7.59 7.49 1dajA1 TRP 62 HZ2 -0.00 0.09 -0.02 -0.04 7.44 7.46 1dajA1 TRP 62 HZ3 0.03 -0.06 0.02 -0.04 7.13 7.07 1dajA1 TRP 62 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 1dajA1 GLU 63 H 0.12 0.27 -0.21 -0.55 8.60 8.24 1dajA1 GLU 63 HA -0.16 0.08 0.34 -0.75 4.29 3.79 1dajA1 GLU 63 HB2 0.00 0.07 0.08 -0.04 2.09 2.20 1dajA1 GLU 63 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.97 1dajA1 GLU 63 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 1dajA1 GLU 63 HG3 0.12 0.11 0.08 -0.04 2.34 2.61 1dajA1 SER 64 H -0.04 0.18 -0.76 -0.55 8.46 7.29 1dajA1 SER 64 HA -0.08 0.04 0.55 -0.75 4.49 4.25 1dajA1 SER 64 HB2 -0.05 0.05 0.20 -0.04 3.95 4.11 1dajA1 SER 64 HB3 -0.09 -0.12 0.14 -0.04 3.93 3.82 1dajA1 ILE 65 H -0.17 0.51 -0.37 -0.55 8.25 7.66 1dajA1 ILE 65 HA -0.04 0.07 0.70 -0.75 4.18 4.16 1dajA1 ILE 65 HB -0.32 0.08 0.07 -0.04 1.89 1.67 1dajA1 ILE 65 HG12 -0.02 -0.02 -0.08 -0.04 1.49 1.33 1dajA1 ILE 65 HG13 -0.02 0.13 -0.14 -0.04 1.21 1.13 1dajA1 ILE 65 HG23 -0.03 -0.01 -0.34 -0.04 0.93 0.50 1dajA1 ILE 65 HD13 0.16 -0.03 -0.11 -0.04 0.88 0.86 1dajA1 PRO 66 HA -0.07 0.01 0.41 -0.51 4.44 4.28 1dajA1 PRO 66 HB2 0.15 -0.08 0.11 -0.04 2.28 2.42 1dajA1 PRO 66 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 1dajA1 PRO 66 HG2 0.31 0.01 0.11 -0.04 2.03 2.42 1dajA1 PRO 66 HG3 0.07 0.09 0.10 -0.04 2.03 2.25 1dajA1 PRO 66 HD2 0.26 0.06 0.20 -0.04 3.68 4.16 1dajA1 PRO 66 HD3 0.02 0.43 0.39 -0.04 3.65 4.46 1dajA1 LEU 67 H -0.15 0.15 0.20 -0.55 8.37 8.02 1dajA1 LEU 67 HA -0.21 0.14 0.41 -0.75 4.35 3.93 1dajA1 LEU 67 HB2 -0.15 -0.06 0.07 -0.04 1.64 1.46 1dajA1 LEU 67 HB3 -0.13 0.05 0.07 -0.04 1.64 1.59 1dajA1 LEU 67 HG -0.12 -0.06 0.16 -0.04 1.64 1.58 1dajA1 LEU 67 HD13 -0.08 -0.00 0.04 -0.04 0.93 0.85 1dajA1 LEU 67 HD23 -0.16 0.04 0.06 -0.04 0.89 0.80 1dajA1 GLN 68 H -0.34 -0.08 -0.53 -0.55 8.47 6.97 1dajA1 GLN 68 HA -0.34 0.06 0.33 -0.75 4.36 3.66 1dajA1 GLN 68 HB2 -1.92 -0.01 -0.02 -0.04 2.15 0.16 1dajA1 GLN 68 HB3 -0.85 0.03 0.00 -0.04 2.02 1.16 1dajA1 GLN 68 HG2 -0.36 0.02 0.01 -0.04 2.40 2.02 1dajA1 GLN 68 HG3 -0.29 0.01 0.01 -0.04 2.39 2.07 1dajA1 GLN 68 HE21 -0.02 0.00 0.03 -0.04 6.97 6.95 1dajA1 GLN 68 HE22 -0.08 0.03 0.01 -0.04 7.69 7.61 1dajA1 PHE 69 H -0.40 0.35 -0.27 -0.55 8.34 7.47 1dajA1 PHE 69 HA -0.02 0.20 0.70 -0.75 4.62 4.74 1dajA1 PHE 69 HB2 -0.05 0.01 0.05 -0.04 3.15 3.11 1dajA1 PHE 69 HB3 -0.00 -0.03 0.11 -0.04 3.06 3.09 1dajA1 PHE 69 HD2 -0.03 0.07 -0.02 -0.04 7.28 7.25 1dajA1 PHE 69 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.30 1dajA1 PHE 69 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1dajA1 ARG 70 H -0.10 0.38 -0.47 -0.55 8.46 7.71 1dajA1 ARG 70 HA -0.02 -0.05 0.65 -0.75 4.34 4.17 1dajA1 ARG 70 HB2 -0.30 0.04 -0.10 -0.04 1.90 1.51 1dajA1 ARG 70 HB3 -0.33 -0.03 -0.12 -0.04 1.80 1.29 1dajA1 ARG 70 HG2 -1.32 -0.12 -0.04 -0.04 1.67 0.15 1dajA1 ARG 70 HG3 -0.62 0.05 -0.22 -0.04 1.67 0.84 1dajA1 ARG 70 HD2 -0.87 -0.05 -0.07 -0.04 3.22 2.20 1dajA1 ARG 70 HD3 -3.25 -0.12 -0.06 -0.04 3.22 -0.24 1dajA1 PRO 71 HA 0.38 0.00 0.31 -0.51 4.44 4.63 1dajA1 PRO 71 HB2 0.21 0.17 0.03 -0.04 2.28 2.65 1dajA1 PRO 71 HB3 0.42 -0.07 0.07 -0.04 2.02 2.39 1dajA1 PRO 71 HG2 0.11 0.09 -0.09 -0.04 2.03 2.10 1dajA1 PRO 71 HG3 0.13 -0.02 -0.01 -0.04 2.03 2.09 1dajA1 PRO 71 HD2 0.08 0.11 0.21 -0.04 3.68 4.04 1dajA1 PRO 71 HD3 0.15 0.02 0.21 -0.04 3.65 3.99 1dajA1 LEU 72 H 0.25 0.01 0.09 -0.55 8.37 8.18 1dajA1 LEU 72 HA 0.13 0.09 0.45 -0.75 4.35 4.27 1dajA1 LEU 72 HB2 0.15 -0.04 0.04 -0.04 1.64 1.74 1dajA1 LEU 72 HB3 0.12 0.07 -0.05 -0.04 1.64 1.73 1dajA1 LEU 72 HG 0.23 -0.08 0.04 -0.04 1.64 1.79 1dajA1 LEU 72 HD13 0.26 -0.01 -0.08 -0.04 0.93 1.06 1dajA1 LEU 72 HD23 0.17 0.08 0.02 -0.04 0.89 1.11 1dajA1 LYS 73 H 0.09 0.11 0.14 -0.55 8.42 8.21 1dajA1 LYS 73 HA 0.05 0.07 0.61 -0.75 4.32 4.30 1dajA1 LYS 73 HB2 0.06 -0.04 0.11 -0.04 1.87 1.96 1dajA1 LYS 73 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 1dajA1 LYS 73 HG2 0.05 0.02 -0.07 -0.04 1.46 1.43 1dajA1 LYS 73 HG3 0.08 0.13 -0.02 -0.04 1.46 1.61 1dajA1 LYS 73 HD2 0.07 -0.06 0.00 -0.04 1.69 1.66 1dajA1 LYS 73 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.62 1dajA1 LYS 73 HE2 0.03 0.05 -0.06 -0.04 2.99 2.97 1dajA1 LYS 73 HE3 0.08 0.02 -0.03 -0.04 2.99 3.02 1dajA1 GLY 74 H 0.03 0.17 0.17 -0.55 8.43 8.25 1dajA1 GLY 74 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 1dajA1 GLY 74 HA3 -0.00 0.13 0.62 -0.51 4.01 4.24 1dajA1 ARG 75 H 0.03 0.21 -0.19 -0.55 8.46 7.95 1dajA1 ARG 75 HA -0.01 0.22 0.88 -0.75 4.34 4.68 1dajA1 ARG 75 HB2 0.04 -0.09 -0.26 -0.04 1.90 1.54 1dajA1 ARG 75 HB3 0.03 -0.01 -0.17 -0.04 1.80 1.61 1dajA1 ARG 75 HG2 -0.03 0.27 -0.10 -0.04 1.67 1.76 1dajA1 ARG 75 HG3 -0.02 -0.06 -0.70 -0.04 1.67 0.85 1dajA1 ARG 75 HD2 -0.04 -0.13 -0.22 -0.04 3.22 2.78 1dajA1 ARG 75 HD3 -0.18 0.05 -0.40 -0.04 3.22 2.65 1dajA1 ILE 76 H -0.02 0.71 0.32 -0.55 8.25 8.71 1dajA1 ILE 76 HA 0.00 0.10 0.65 -0.75 4.18 4.17 1dajA1 ILE 76 HB -0.10 -0.07 0.15 -0.04 1.89 1.83 1dajA1 ILE 76 HG12 -0.14 0.00 -0.05 -0.04 1.49 1.27 1dajA1 ILE 76 HG13 -0.13 0.08 0.00 -0.04 1.21 1.13 1dajA1 ILE 76 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 1dajA1 ILE 76 HD13 -0.71 0.00 -0.16 -0.04 0.88 -0.03 1dajA1 ASN 77 H 0.01 0.23 0.28 -0.55 8.53 8.50 1dajA1 ASN 77 HA 0.04 0.29 0.93 -0.75 4.76 5.26 1dajA1 ASN 77 HB2 -0.08 -0.05 0.03 -0.04 2.88 2.73 1dajA1 ASN 77 HB3 0.06 -0.02 0.06 -0.04 2.79 2.85 1dajA1 ASN 77 HD21 0.11 0.41 0.07 -0.04 7.03 7.57 1dajA1 ASN 77 HD22 0.05 -0.17 0.19 -0.04 7.74 7.77 1dajA1 VAL 78 H -0.02 0.53 0.22 -0.55 8.24 8.42 1dajA1 VAL 78 HA -0.05 0.23 0.74 -0.75 4.13 4.29 1dajA1 VAL 78 HB -0.01 -0.06 -0.00 -0.04 2.12 2.01 1dajA1 VAL 78 HG13 0.00 -0.03 -0.29 -0.04 0.97 0.61 1dajA1 VAL 78 HG23 0.10 0.03 -0.33 -0.04 0.95 0.71 1dajA1 VAL 79 H -0.23 0.62 0.17 -0.55 8.24 8.25 1dajA1 VAL 79 HA -0.14 0.28 0.69 -0.75 4.13 4.20 1dajA1 VAL 79 HB -0.36 0.04 0.14 -0.04 2.12 1.90 1dajA1 VAL 79 HG13 -0.25 -0.02 -0.19 -0.04 0.97 0.47 1dajA1 VAL 79 HG23 -1.01 0.02 -0.10 -0.04 0.95 -0.18 1dajA1 ILE 80 H -0.06 0.63 0.35 -0.55 8.25 8.62 1dajA1 ILE 80 HA -0.04 0.19 0.61 -0.75 4.18 4.19 1dajA1 ILE 80 HB -0.03 -0.12 0.07 -0.04 1.89 1.77 1dajA1 ILE 80 HG12 -0.03 0.15 -0.06 -0.04 1.49 1.50 1dajA1 ILE 80 HG13 -0.02 -0.05 -0.14 -0.04 1.21 0.96 1dajA1 ILE 80 HG23 -0.00 -0.03 -0.30 -0.04 0.93 0.56 1dajA1 ILE 80 HD13 -0.02 0.01 -0.36 -0.04 0.88 0.47 1dajA1 THR 81 H -0.04 0.89 0.23 -0.55 8.28 8.81 1dajA1 THR 81 HA -0.03 -0.08 0.60 -0.75 4.39 4.14 1dajA1 THR 81 HB -0.05 0.01 -0.42 -0.04 4.32 3.81 1dajA1 THR 81 HG23 -0.05 0.03 -0.17 -0.04 1.22 0.98 1dajA1 ARG 82 H -0.02 0.06 0.14 -0.55 8.46 8.09 1dajA1 ARG 82 HA -0.04 0.15 0.63 -0.75 4.34 4.32 1dajA1 ARG 82 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.89 1dajA1 ARG 82 HB3 -0.03 0.06 0.12 -0.04 1.80 1.91 1dajA1 ARG 82 HG2 -0.02 0.18 0.11 -0.04 1.67 1.90 1dajA1 ARG 82 HG3 -0.01 -0.09 0.11 -0.04 1.67 1.64 1dajA1 ARG 82 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 1dajA1 ARG 82 HD3 -0.01 0.03 0.05 -0.04 3.22 3.25 1dajA1 ASN 83 H -0.02 -0.06 0.02 -0.55 8.53 7.93 1dajA1 ASN 83 HA -0.01 0.23 0.45 -0.75 4.76 4.67 1dajA1 ASN 83 HB2 -0.01 -0.09 0.14 -0.04 2.88 2.88 1dajA1 ASN 83 HB3 -0.00 0.04 0.14 -0.04 2.79 2.93 1dajA1 ASN 83 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 1dajA1 ASN 83 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1dajA1 GLU 84 H -0.03 0.70 -0.78 -0.55 8.60 7.95 1dajA1 GLU 84 HA -0.02 -0.00 0.37 -0.75 4.29 3.88 1dajA1 GLU 84 HB2 -0.03 -0.06 -0.12 -0.04 2.09 1.84 1dajA1 GLU 84 HB3 -0.04 0.07 -0.15 -0.04 1.99 1.82 1dajA1 GLU 84 HG2 -0.04 -0.01 -0.08 -0.04 2.34 2.17 1dajA1 GLU 84 HG3 -0.04 0.14 0.05 -0.04 2.34 2.45 1dajA1 SER 85 H -0.01 -0.01 0.01 -0.55 8.46 7.91 1dajA1 SER 85 HA -0.01 0.15 0.65 -0.75 4.49 4.52 1dajA1 SER 85 HB2 0.00 0.05 0.06 -0.04 3.95 4.03 1dajA1 SER 85 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 1dajA1 LEU 86 H -0.00 0.03 0.01 -0.55 8.37 7.86 1dajA1 LEU 86 HA -0.00 0.02 0.50 -0.75 4.35 4.11 1dajA1 LEU 86 HB2 0.01 0.11 0.09 -0.04 1.64 1.80 1dajA1 LEU 86 HB3 -0.00 0.16 0.21 -0.04 1.64 1.97 1dajA1 LEU 86 HG 0.00 0.02 -0.06 -0.04 1.64 1.57 1dajA1 LEU 86 HD13 0.00 -0.02 -0.29 -0.04 0.93 0.59 1dajA1 LEU 86 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1dajA1 ASP 87 H -0.01 0.11 0.12 -0.55 8.40 8.07 1dajA1 ASP 87 HA 0.00 0.07 0.55 -0.75 4.63 4.50 1dajA1 ASP 87 HB2 -0.06 -0.06 0.06 -0.04 2.71 2.61 1dajA1 ASP 87 HB3 -0.05 0.06 0.02 -0.04 2.70 2.69 1dajA1 LEU 88 H 0.08 0.21 0.05 -0.55 8.37 8.16 1dajA1 LEU 88 HA 0.04 0.16 0.81 -0.75 4.35 4.60 1dajA1 LEU 88 HB2 0.05 0.05 -0.12 -0.04 1.64 1.58 1dajA1 LEU 88 HB3 0.09 -0.00 0.10 -0.04 1.64 1.79 1dajA1 LEU 88 HG 0.05 -0.00 -0.17 -0.04 1.64 1.48 1dajA1 LEU 88 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1dajA1 LEU 88 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 1dajA1 GLY 89 H 0.03 0.29 0.05 -0.55 8.43 8.25 1dajA1 GLY 89 HA2 0.09 0.08 0.41 -0.51 4.01 4.08 1dajA1 GLY 89 HA3 0.06 0.10 0.32 -0.51 4.01 3.98 1dajA1 ASN 90 H 0.04 0.26 0.05 -0.55 8.53 8.33 1dajA1 ASN 90 HA 0.00 0.11 0.60 -0.75 4.76 4.71 1dajA1 ASN 90 HB2 0.02 0.07 0.22 -0.04 2.88 3.15 1dajA1 ASN 90 HB3 0.01 0.04 0.13 -0.04 2.79 2.92 1dajA1 ASN 90 HD21 0.02 0.01 -0.05 -0.04 7.03 6.96 1dajA1 ASN 90 HD22 0.01 0.03 -0.03 -0.04 7.74 7.72 1dajA1 GLY 91 H -0.06 0.24 -0.14 -0.55 8.43 7.92 1dajA1 GLY 91 HA2 -0.13 0.02 0.24 -0.51 4.01 3.62 1dajA1 GLY 91 HA3 -0.06 0.25 0.82 -0.51 4.01 4.51 1dajA1 ILE 92 H -0.14 0.07 -0.22 -0.55 8.25 7.41 1dajA1 ILE 92 HA -0.26 0.29 0.88 -0.75 4.18 4.33 1dajA1 ILE 92 HB -0.10 -0.12 0.01 -0.04 1.89 1.64 1dajA1 ILE 92 HG12 0.17 0.00 -0.05 -0.04 1.49 1.58 1dajA1 ILE 92 HG13 -0.03 0.16 -0.05 -0.04 1.21 1.24 1dajA1 ILE 92 HG23 -0.66 0.01 -0.15 -0.04 0.93 0.10 1dajA1 ILE 92 HD13 0.04 -0.07 -0.49 -0.04 0.88 0.32 1dajA1 HIS 93 H -0.50 0.33 0.04 -0.55 8.41 7.74 1dajA1 HIS 93 HA -0.05 0.04 0.38 -0.75 4.63 4.25 1dajA1 HIS 93 HB2 -0.03 -0.03 -0.04 -0.04 3.26 3.12 1dajA1 HIS 93 HB3 -0.02 -0.02 -0.01 -0.04 3.20 3.10 1dajA1 HIS 93 HD2 0.08 0.05 -0.07 -0.04 6.97 6.98 1dajA1 HIS 93 HE1 -0.01 0.04 -0.06 -0.04 7.75 7.67 1dajA1 SER 94 H 0.04 0.23 0.14 -0.55 8.46 8.33 1dajA1 SER 94 HA -0.08 0.30 0.84 -0.75 4.49 4.80 1dajA1 SER 94 HB2 -0.08 0.02 -0.05 -0.04 3.95 3.80 1dajA1 SER 94 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.97 1dajA1 ALA 95 H -0.04 0.48 0.21 -0.55 8.40 8.50 1dajA1 ALA 95 HA -0.01 0.20 0.76 -0.75 4.34 4.54 1dajA1 ALA 95 HB3 0.01 -0.01 -0.09 -0.04 1.41 1.28 1dajA1 LYS 96 H -0.08 0.16 0.14 -0.55 8.42 8.09 1dajA1 LYS 96 HA -0.06 0.39 0.48 -0.75 4.32 4.38 1dajA1 LYS 96 HB2 -0.11 -0.03 0.16 -0.04 1.87 1.85 1dajA1 LYS 96 HB3 -0.14 0.12 0.13 -0.04 1.79 1.86 1dajA1 LYS 96 HG2 -0.69 -0.03 0.08 -0.04 1.46 0.78 1dajA1 LYS 96 HG3 -0.44 -0.05 -0.09 -0.04 1.46 0.83 1dajA1 LYS 96 HD2 -0.18 -0.01 0.03 -0.04 1.69 1.48 1dajA1 LYS 96 HD3 -0.19 0.07 0.06 -0.04 1.68 1.59 1dajA1 LYS 96 HE2 -0.71 -0.03 0.02 -0.04 2.99 2.23 1dajA1 LYS 96 HE3 -0.21 0.00 0.01 -0.04 2.99 2.74 1dajA1 SER 97 H 0.07 0.18 -0.04 -0.55 8.46 8.12 1dajA1 SER 97 HA 0.04 0.14 0.42 -0.75 4.49 4.34 1dajA1 SER 97 HB2 0.09 0.04 0.13 -0.04 3.95 4.18 1dajA1 SER 97 HB3 0.11 0.19 -0.29 -0.04 3.93 3.91 1dajA1 LEU 98 H 0.05 0.25 0.11 -0.55 8.37 8.23 1dajA1 LEU 98 HA -0.01 0.10 0.35 -0.75 4.35 4.04 1dajA1 LEU 98 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 1dajA1 LEU 98 HB3 0.07 0.05 0.02 -0.04 1.64 1.75 1dajA1 LEU 98 HG -0.15 0.05 -0.14 -0.04 1.64 1.35 1dajA1 LEU 98 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.82 1dajA1 LEU 98 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.72 1dajA1 ASP 99 H 0.05 0.05 -0.21 -0.55 8.40 7.75 1dajA1 ASP 99 HA 0.02 0.27 0.65 -0.75 4.63 4.82 1dajA1 ASP 99 HB2 -0.01 -0.07 0.03 -0.04 2.71 2.61 1dajA1 ASP 99 HB3 -0.08 0.10 -0.07 -0.04 2.70 2.61 1dajA1 HIS 100 H 0.06 -0.03 -0.24 -0.55 8.41 7.66 1dajA1 HIS 100 HA -0.00 0.19 0.46 -0.75 4.63 4.53 1dajA1 HIS 100 HB2 -0.01 -0.16 0.19 -0.04 3.26 3.23 1dajA1 HIS 100 HB3 -0.02 0.03 0.08 -0.04 3.20 3.25 1dajA1 HIS 100 HD2 -0.00 0.07 0.03 -0.04 6.97 7.02 1dajA1 HIS 100 HE1 0.00 0.05 -0.04 -0.04 7.75 7.72 1dajA1 ALA 101 H 0.05 0.56 -0.03 -0.55 8.40 8.44 1dajA1 ALA 101 HA -0.02 0.03 0.30 -0.75 4.34 3.90 1dajA1 ALA 101 HB3 -0.03 0.05 -0.04 -0.04 1.41 1.35 1dajA1 LEU 102 H -0.07 0.20 -0.46 -0.55 8.37 7.49 1dajA1 LEU 102 HA -0.31 0.02 0.39 -0.75 4.35 3.69 1dajA1 LEU 102 HB2 -0.08 -0.02 0.15 -0.04 1.64 1.65 1dajA1 LEU 102 HB3 -0.22 0.26 0.17 -0.04 1.64 1.81 1dajA1 LEU 102 HG -0.15 0.27 0.17 -0.04 1.64 1.89 1dajA1 LEU 102 HD13 -0.15 -0.03 0.02 -0.04 0.93 0.72 1dajA1 LEU 102 HD23 -0.24 -0.02 -0.02 -0.04 0.89 0.56 1dajA1 GLU 103 H -0.05 0.34 -0.49 -0.55 8.60 7.85 1dajA1 GLU 103 HA 0.10 0.19 0.83 -0.75 4.29 4.66 1dajA1 GLU 103 HB2 0.06 0.08 0.14 -0.04 2.09 2.33 1dajA1 GLU 103 HB3 0.02 0.07 0.08 -0.04 1.99 2.13 1dajA1 GLU 103 HG2 0.00 0.02 0.12 -0.04 2.34 2.44 1dajA1 GLU 103 HG3 0.03 -0.04 -0.19 -0.04 2.34 2.10 1dajA1 LEU 104 H -0.05 0.31 -0.15 -0.55 8.37 7.93 1dajA1 LEU 104 HA -0.03 0.10 0.57 -0.75 4.35 4.24 1dajA1 LEU 104 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.63 1dajA1 LEU 104 HB3 -0.06 0.19 0.22 -0.04 1.64 1.95 1dajA1 LEU 104 HG -0.25 0.04 -0.22 -0.04 1.64 1.17 1dajA1 LEU 104 HD13 -0.18 -0.02 0.00 -0.04 0.93 0.69 1dajA1 LEU 104 HD23 -0.05 -0.04 -0.10 -0.04 0.89 0.66 1dajA1 LEU 105 H -0.09 0.39 -0.01 -0.55 8.37 8.12 1dajA1 LEU 105 HA 0.23 0.10 0.34 -0.75 4.35 4.26 1dajA1 LEU 105 HB2 -0.20 0.02 -0.03 -0.04 1.64 1.38 1dajA1 LEU 105 HB3 -0.02 0.08 -0.10 -0.04 1.64 1.56 1dajA1 LEU 105 HG -0.09 0.14 -0.00 -0.04 1.64 1.65 1dajA1 LEU 105 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.57 1dajA1 LEU 105 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.68 1dajA1 TYR 106 H -0.03 0.15 -0.41 -0.55 8.29 7.45 1dajA1 TYR 106 HA 0.03 0.11 0.23 -0.75 4.56 4.18 1dajA1 TYR 106 HB2 0.00 0.03 0.01 -0.04 3.06 3.06 1dajA1 TYR 106 HB3 0.01 -0.03 -0.11 -0.04 2.98 2.81 1dajA1 TYR 106 HD2 0.01 0.00 -0.14 -0.04 7.15 6.98 1dajA1 TYR 106 HE2 -0.00 -0.03 -0.45 -0.04 6.85 6.33 1dajA1 ARG 107 H 0.08 0.04 -0.92 -0.55 8.46 7.10 1dajA1 ARG 107 HA 0.04 0.04 0.44 -0.75 4.34 4.11 1dajA1 ARG 107 HB2 0.03 0.05 0.13 -0.04 1.90 2.07 1dajA1 ARG 107 HB3 -0.00 -0.01 0.28 -0.04 1.80 2.02 1dajA1 ARG 107 HG2 -0.03 0.01 -0.18 -0.04 1.67 1.43 1dajA1 ARG 107 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.57 1dajA1 ARG 107 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1dajA1 ARG 107 HD3 0.01 0.00 0.02 -0.04 3.22 3.20 1dajA1 THR 108 H -0.05 1.10 0.08 -0.55 8.28 8.86 1dajA1 THR 108 HA -0.16 0.01 0.45 -0.75 4.39 3.94 1dajA1 THR 108 HB -0.44 -0.04 -0.01 -0.04 4.32 3.80 1dajA1 THR 108 HG23 -0.36 -0.03 0.04 -0.04 1.22 0.82 1dajA1 TYR 109 H 0.11 0.53 -0.50 -0.55 8.29 7.87 1dajA1 TYR 109 HA 0.02 0.16 0.97 -0.75 4.56 4.96 1dajA1 TYR 109 HB2 0.03 0.03 0.09 -0.04 3.06 3.16 1dajA1 TYR 109 HB3 0.03 0.07 0.08 -0.04 2.98 3.12 1dajA1 TYR 109 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.05 1dajA1 TYR 109 HE2 0.01 -0.06 -0.09 -0.04 6.85 6.67 1dajA1 GLY 110 H 0.04 0.15 -0.08 -0.55 8.43 8.00 1dajA1 GLY 110 HA2 0.07 0.19 0.82 -0.51 4.01 4.58 1dajA1 GLY 110 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 1dajA1 SER 111 H 0.02 0.16 0.15 -0.55 8.46 8.24 1dajA1 SER 111 HA 0.02 0.09 0.33 -0.75 4.49 4.18 1dajA1 SER 111 HB2 0.00 0.02 0.04 -0.04 3.95 3.98 1dajA1 SER 111 HB3 0.00 0.00 0.15 -0.04 3.93 4.04 1dajA1 GLU 112 H 0.01 0.01 -0.68 -0.55 8.60 7.39 1dajA1 GLU 112 HA 0.00 0.09 0.65 -0.75 4.29 4.28 1dajA1 GLU 112 HB2 -0.00 -0.06 0.03 -0.04 2.09 2.02 1dajA1 GLU 112 HB3 -0.00 0.01 0.03 -0.04 1.99 1.98 1dajA1 GLU 112 HG2 -0.01 -0.01 0.16 -0.04 2.34 2.44 1dajA1 GLU 112 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.27 1dajA1 SER 113 H 0.03 0.95 0.07 -0.55 8.46 8.96 1dajA1 SER 113 HA 0.02 0.08 0.84 -0.75 4.49 4.67 1dajA1 SER 113 HB2 0.08 0.13 0.06 -0.04 3.95 4.17 1dajA1 SER 113 HB3 0.12 -0.07 0.03 -0.04 3.93 3.96 1dajA1 SER 114 H 0.03 0.17 0.14 -0.55 8.46 8.26 1dajA1 SER 114 HA 0.02 0.11 0.43 -0.75 4.49 4.30 1dajA1 SER 114 HB2 0.03 -0.01 0.06 -0.04 3.95 3.99 1dajA1 SER 114 HB3 0.01 0.02 0.17 -0.04 3.93 4.09 1dajA1 VAL 115 H 0.09 -0.03 -0.73 -0.55 8.24 7.01 1dajA1 VAL 115 HA 0.07 0.33 0.78 -0.75 4.13 4.56 1dajA1 VAL 115 HB 0.24 -0.07 0.06 -0.04 2.12 2.31 1dajA1 VAL 115 HG13 0.10 0.03 -0.06 -0.04 0.97 0.99 1dajA1 VAL 115 HG23 0.08 -0.02 -0.24 -0.04 0.95 0.73 1dajA1 GLN 116 H 0.04 0.56 0.09 -0.55 8.47 8.61 1dajA1 GLN 116 HA 0.07 0.19 0.64 -0.75 4.36 4.51 1dajA1 GLN 116 HB2 0.01 -0.07 -0.33 -0.04 2.15 1.72 1dajA1 GLN 116 HB3 0.02 0.00 -0.02 -0.04 2.02 1.98 1dajA1 GLN 116 HG2 0.04 -0.00 -0.43 -0.04 2.40 1.96 1dajA1 GLN 116 HG3 0.02 -0.07 -0.19 -0.04 2.39 2.11 1dajA1 GLN 116 HE21 0.04 -0.14 -0.34 -0.04 6.97 6.49 1dajA1 GLN 116 HE22 0.05 0.23 -0.40 -0.04 7.69 7.53 1dajA1 ILE 117 H 0.01 0.23 0.17 -0.55 8.25 8.11 1dajA1 ILE 117 HA -0.07 0.49 1.01 -0.75 4.18 4.85 1dajA1 ILE 117 HB -0.02 -0.05 -0.11 -0.04 1.89 1.67 1dajA1 ILE 117 HG12 -0.30 0.03 -0.26 -0.04 1.49 0.91 1dajA1 ILE 117 HG13 -0.05 -0.08 -0.32 -0.04 1.21 0.71 1dajA1 ILE 117 HG23 -0.11 -0.03 -0.16 -0.04 0.93 0.60 1dajA1 ILE 117 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.71 1dajA1 ASN 118 H -0.06 0.64 0.19 -0.55 8.53 8.76 1dajA1 ASN 118 HA -0.05 0.10 0.75 -0.75 4.76 4.81 1dajA1 ASN 118 HB2 -0.09 -0.03 -0.03 -0.04 2.88 2.69 1dajA1 ASN 118 HB3 -0.09 0.06 -0.04 -0.04 2.79 2.67 1dajA1 ASN 118 HD21 -0.19 0.03 -0.02 -0.04 7.03 6.80 1dajA1 ASN 118 HD22 -0.11 -0.05 -0.02 -0.04 7.74 7.52 1dajA1 ARG 119 H -0.07 0.18 0.16 -0.55 8.46 8.17 1dajA1 ARG 119 HA -0.17 0.15 0.92 -0.75 4.34 4.49 1dajA1 ARG 119 HB2 -0.02 0.07 0.05 -0.04 1.90 1.95 1dajA1 ARG 119 HB3 -0.71 0.03 -0.08 -0.04 1.80 1.00 1dajA1 ARG 119 HG2 -0.18 -0.02 -0.05 -0.04 1.67 1.38 1dajA1 ARG 119 HG3 -0.18 -0.07 -0.18 -0.04 1.67 1.20 1dajA1 ARG 119 HD2 -0.10 0.19 -0.03 -0.04 3.22 3.24 1dajA1 ARG 119 HD3 -0.16 -0.04 -0.06 -0.04 3.22 2.91 1dajA1 ILE 120 H -0.31 0.26 0.22 -0.55 8.25 7.87 1dajA1 ILE 120 HA -0.12 0.15 1.01 -0.75 4.18 4.47 1dajA1 ILE 120 HB -0.14 0.08 0.17 -0.04 1.89 1.96 1dajA1 ILE 120 HG12 -0.10 -0.02 -0.14 -0.04 1.49 1.19 1dajA1 ILE 120 HG13 -0.12 0.00 -0.05 -0.04 1.21 1.00 1dajA1 ILE 120 HG23 -0.09 -0.03 -0.12 -0.04 0.93 0.65 1dajA1 ILE 120 HD13 -0.11 0.01 -0.16 -0.04 0.88 0.58 1dajA1 PHE 121 H 0.13 0.99 0.49 -0.55 8.34 9.40 1dajA1 PHE 121 HA 0.07 0.25 1.13 -0.75 4.62 5.32 1dajA1 PHE 121 HB2 0.03 -0.04 0.04 -0.04 3.15 3.13 1dajA1 PHE 121 HB3 0.08 -0.02 -0.16 -0.04 3.06 2.91 1dajA1 PHE 121 HD2 0.06 0.04 -0.19 -0.04 7.28 7.15 1dajA1 PHE 121 HE2 0.21 0.02 -0.16 -0.04 7.38 7.41 1dajA1 PHE 121 HZ 0.02 0.12 -0.13 -0.04 7.32 7.30 1dajA1 VAL 122 H 0.22 0.66 0.38 -0.55 8.24 8.95 1dajA1 VAL 122 HA 0.11 0.12 0.81 -0.75 4.13 4.41 1dajA1 VAL 122 HB 0.18 -0.00 0.27 -0.04 2.12 2.53 1dajA1 VAL 122 HG13 0.10 -0.02 -0.07 -0.04 0.97 0.94 1dajA1 VAL 122 HG23 0.03 0.01 -0.04 -0.04 0.95 0.92 1dajA1 ILE 123 H 0.14 0.98 0.36 -0.55 8.25 9.19 1dajA1 ILE 123 HA 0.35 0.24 0.89 -0.75 4.18 4.90 1dajA1 ILE 123 HB 0.47 -0.00 0.13 -0.04 1.89 2.45 1dajA1 ILE 123 HG12 0.16 0.18 -0.28 -0.04 1.49 1.51 1dajA1 ILE 123 HG13 0.13 -0.10 -0.29 -0.04 1.21 0.91 1dajA1 ILE 123 HG23 0.22 0.02 -0.16 -0.04 0.93 0.97 1dajA1 ILE 123 HD13 0.27 -0.00 -0.15 -0.04 0.88 0.95 1dajA1 GLY 124 H -0.11 0.11 0.03 -0.55 8.43 7.91 1dajA1 GLY 124 HA2 -1.85 0.07 0.21 -0.51 4.01 1.93 1dajA1 GLY 124 HA3 -0.40 0.20 0.77 -0.51 4.01 4.07 1dajA1 GLY 125 H -0.21 -0.12 0.10 -0.55 8.43 7.66 1dajA1 GLY 125 HA2 -0.43 0.27 0.33 -0.51 4.01 3.67 1dajA1 GLY 125 HA3 -0.17 0.03 0.34 -0.51 4.01 3.70 1dajA1 ALA 126 H -0.04 0.18 0.09 -0.55 8.40 8.09 1dajA1 ALA 126 HA 0.14 0.18 0.42 -0.75 4.34 4.33 1dajA1 ALA 126 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 1dajA1 GLN 127 H -0.04 0.10 0.03 -0.55 8.47 8.02 1dajA1 GLN 127 HA -0.02 0.16 0.44 -0.75 4.36 4.19 1dajA1 GLN 127 HB2 -0.03 -0.08 0.10 -0.04 2.15 2.10 1dajA1 GLN 127 HB3 -0.02 0.07 0.02 -0.04 2.02 2.06 1dajA1 GLN 127 HG2 -0.01 0.09 0.06 -0.04 2.40 2.51 1dajA1 GLN 127 HG3 -0.01 -0.06 0.08 -0.04 2.39 2.37 1dajA1 GLN 127 HE21 -0.00 0.05 0.03 -0.04 6.97 7.01 1dajA1 GLN 127 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.68 1dajA1 LEU 128 H -0.11 0.00 -0.40 -0.55 8.37 7.32 1dajA1 LEU 128 HA -0.03 0.07 0.45 -0.75 4.35 4.08 1dajA1 LEU 128 HB2 -0.09 -0.15 0.02 -0.04 1.64 1.38 1dajA1 LEU 128 HB3 -0.20 0.09 -0.39 -0.04 1.64 1.10 1dajA1 LEU 128 HG -0.05 -0.03 -0.19 -0.04 1.64 1.32 1dajA1 LEU 128 HD13 -0.05 0.08 -0.17 -0.04 0.93 0.75 1dajA1 LEU 128 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 1dajA1 TYR 129 H -0.06 0.36 -0.32 -0.55 8.29 7.72 1dajA1 TYR 129 HA -0.06 0.06 0.44 -0.75 4.56 4.25 1dajA1 TYR 129 HB2 -0.17 0.19 0.22 -0.04 3.06 3.26 1dajA1 TYR 129 HB3 -0.43 -0.04 0.00 -0.04 2.98 2.47 1dajA1 TYR 129 HD2 0.04 -0.04 -0.19 -0.04 7.15 6.91 1dajA1 TYR 129 HE2 0.12 0.09 -0.15 -0.04 6.85 6.87 1dajA1 LYS 130 H -0.01 0.34 -0.15 -0.55 8.42 8.04 1dajA1 LYS 130 HA -0.11 0.06 0.37 -0.75 4.32 3.89 1dajA1 LYS 130 HB2 -0.03 0.04 0.23 -0.04 1.87 2.06 1dajA1 LYS 130 HB3 -0.02 0.02 -0.04 -0.04 1.79 1.71 1dajA1 LYS 130 HG2 -0.05 0.04 0.03 -0.04 1.46 1.44 1dajA1 LYS 130 HG3 -0.08 -0.02 0.06 -0.04 1.46 1.38 1dajA1 LYS 130 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 1dajA1 LYS 130 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 1dajA1 LYS 130 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.92 1dajA1 LYS 130 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1dajA1 ALA 131 H 0.00 0.32 -0.14 -0.55 8.40 8.04 1dajA1 ALA 131 HA 0.03 0.10 0.47 -0.75 4.34 4.19 1dajA1 ALA 131 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 1dajA1 ALA 132 H 0.04 0.20 -0.53 -0.55 8.40 7.55 1dajA1 ALA 132 HA 0.05 0.04 0.52 -0.75 4.34 4.20 1dajA1 ALA 132 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 1dajA1 MET 133 H 0.01 0.33 -0.16 -0.55 8.47 8.11 1dajA1 MET 133 HA 0.07 0.07 0.36 -0.75 4.52 4.27 1dajA1 MET 133 HB2 -0.09 0.09 0.11 -0.04 2.15 2.22 1dajA1 MET 133 HB3 -0.07 -0.03 -0.01 -0.04 2.03 1.88 1dajA1 MET 133 HG2 -0.13 0.23 0.07 -0.04 2.63 2.75 1dajA1 MET 133 HG3 -0.32 -0.15 -0.06 -0.04 2.56 1.99 1dajA1 MET 133 HE3 -0.26 -0.02 -0.09 -0.04 2.10 1.69 1dajA1 ASP 134 H 0.04 0.07 -0.40 -0.55 8.40 7.57 1dajA1 ASP 134 HA 0.04 0.17 0.61 -0.75 4.63 4.69 1dajA1 ASP 134 HB2 0.03 -0.04 0.03 -0.04 2.71 2.69 1dajA1 ASP 134 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.65 1dajA1 HIS 135 H 0.15 0.11 -0.46 -0.55 8.41 7.67 1dajA1 HIS 135 HA 0.02 0.04 0.46 -0.75 4.63 4.39 1dajA1 HIS 135 HB2 0.02 0.18 0.22 -0.04 3.26 3.64 1dajA1 HIS 135 HB3 0.03 0.05 0.12 -0.04 3.20 3.36 1dajA1 HIS 135 HD2 0.00 -0.08 -0.04 -0.04 6.97 6.80 1dajA1 HIS 135 HE1 0.02 0.06 -0.08 -0.04 7.75 7.71 1dajA1 PRO 136 HA 0.02 0.17 0.40 -0.51 4.44 4.52 1dajA1 PRO 136 HB2 -0.03 0.03 -0.05 -0.04 2.28 2.19 1dajA1 PRO 136 HB3 -0.03 0.05 0.13 -0.04 2.02 2.13 1dajA1 PRO 136 HG2 -0.20 -0.00 0.04 -0.04 2.03 1.82 1dajA1 PRO 136 HG3 -0.12 0.04 0.09 -0.04 2.03 2.00 1dajA1 PRO 136 HD2 -0.95 0.01 0.18 -0.04 3.68 2.87 1dajA1 PRO 136 HD3 -0.23 0.21 0.27 -0.04 3.65 3.85 1dajA1 LYS 137 H 0.52 0.01 -0.62 -0.55 8.42 7.77 1dajA1 LYS 137 HA 0.11 0.28 0.89 -0.75 4.32 4.84 1dajA1 LYS 137 HB2 0.11 -0.05 -0.12 -0.04 1.87 1.77 1dajA1 LYS 137 HB3 0.10 0.09 0.13 -0.04 1.79 2.08 1dajA1 LYS 137 HG2 0.29 -0.11 -0.21 -0.04 1.46 1.39 1dajA1 LYS 137 HG3 0.32 -0.04 -0.08 -0.04 1.46 1.62 1dajA1 LYS 137 HD2 0.12 -0.03 -0.15 -0.04 1.69 1.59 1dajA1 LYS 137 HD3 0.13 0.00 -0.20 -0.04 1.68 1.57 1dajA1 LYS 137 HE2 0.08 0.09 -0.17 -0.04 2.99 2.95 1dajA1 LYS 137 HE3 0.09 0.02 0.00 -0.04 2.99 3.06 1dajA1 LEU 138 H 0.15 0.44 -0.16 -0.55 8.37 8.25 1dajA1 LEU 138 HA 0.10 0.08 0.70 -0.75 4.35 4.48 1dajA1 LEU 138 HB2 0.11 -0.09 0.06 -0.04 1.64 1.68 1dajA1 LEU 138 HB3 0.16 0.19 0.14 -0.04 1.64 2.08 1dajA1 LEU 138 HG 0.12 -0.00 -0.39 -0.04 1.64 1.33 1dajA1 LEU 138 HD13 0.23 -0.04 -0.22 -0.04 0.93 0.86 1dajA1 LEU 138 HD23 0.06 -0.04 -0.19 -0.04 0.89 0.68 1dajA1 ASP 139 H 0.11 0.33 0.30 -0.55 8.40 8.59 1dajA1 ASP 139 HA -0.02 0.16 0.71 -0.75 4.63 4.73 1dajA1 ASP 139 HB2 -0.02 0.17 0.20 -0.04 2.71 3.01 1dajA1 ASP 139 HB3 0.02 0.02 -0.21 -0.04 2.70 2.49 1dajA1 ARG 140 H 0.18 0.20 0.21 -0.55 8.46 8.50 1dajA1 ARG 140 HA 0.20 0.30 0.95 -0.75 4.34 5.03 1dajA1 ARG 140 HB2 -0.07 0.04 -0.15 -0.04 1.90 1.68 1dajA1 ARG 140 HB3 -0.10 -0.05 0.19 -0.04 1.80 1.80 1dajA1 ARG 140 HG2 -0.38 -0.05 -0.13 -0.04 1.67 1.07 1dajA1 ARG 140 HG3 -0.32 0.07 0.10 -0.04 1.67 1.47 1dajA1 ARG 140 HD2 -1.15 -0.02 -0.03 -0.04 3.22 1.98 1dajA1 ARG 140 HD3 -2.07 0.00 -0.05 -0.04 3.22 1.06 1dajA1 ILE 141 H 0.10 0.71 0.23 -0.55 8.25 8.74 1dajA1 ILE 141 HA -0.15 0.20 1.11 -0.75 4.18 4.58 1dajA1 ILE 141 HB -0.63 -0.04 0.03 -0.04 1.89 1.21 1dajA1 ILE 141 HG12 -0.56 0.01 -0.12 -0.04 1.49 0.78 1dajA1 ILE 141 HG13 -0.66 -0.02 -0.40 -0.04 1.21 0.09 1dajA1 ILE 141 HG23 -0.75 -0.02 -0.37 -0.04 0.93 -0.25 1dajA1 ILE 141 HD13 -2.01 0.00 -0.16 -0.04 0.88 -1.33 1dajA1 MET 142 H -0.02 0.77 0.28 -0.55 8.47 8.95 1dajA1 MET 142 HA 0.08 0.19 0.76 -0.75 4.52 4.80 1dajA1 MET 142 HB2 0.13 -0.02 0.38 -0.04 2.15 2.61 1dajA1 MET 142 HB3 0.18 -0.01 0.11 -0.04 2.03 2.28 1dajA1 MET 142 HG2 -0.02 -0.00 0.02 -0.04 2.63 2.59 1dajA1 MET 142 HG3 0.19 0.03 -0.02 -0.04 2.56 2.73 1dajA1 MET 142 HE3 0.22 0.00 -0.06 -0.04 2.10 2.23 1dajA1 ALA 143 H 0.17 0.52 0.20 -0.55 8.40 8.75 1dajA1 ALA 143 HA 0.03 0.22 1.09 -0.75 4.34 4.92 1dajA1 ALA 143 HB3 -0.01 -0.02 -0.16 -0.04 1.41 1.19 1dajA1 THR 144 H -0.00 0.78 0.47 -0.55 8.28 8.98 1dajA1 THR 144 HA -0.05 0.24 0.95 -0.75 4.39 4.77 1dajA1 THR 144 HB -0.13 -0.09 0.21 -0.04 4.32 4.28 1dajA1 THR 144 HG23 -0.47 -0.04 -0.17 -0.04 1.22 0.49 1dajA1 ILE 145 H -0.18 0.91 0.39 -0.55 8.25 8.82 1dajA1 ILE 145 HA -0.38 0.40 1.08 -0.75 4.18 4.52 1dajA1 ILE 145 HB -0.35 -0.03 0.01 -0.04 1.89 1.48 1dajA1 ILE 145 HG12 -0.13 -0.02 -0.40 -0.04 1.49 0.91 1dajA1 ILE 145 HG13 -0.12 0.00 -0.19 -0.04 1.21 0.86 1dajA1 ILE 145 HG23 -0.62 -0.01 -0.26 -0.04 0.93 0.00 1dajA1 ILE 145 HD13 -0.39 0.03 -0.27 -0.04 0.88 0.21 1dajA1 ILE 146 H -0.47 0.51 0.24 -0.55 8.25 7.98 1dajA1 ILE 146 HA -0.24 0.27 0.90 -0.75 4.18 4.36 1dajA1 ILE 146 HB -0.55 -0.06 0.12 -0.04 1.89 1.36 1dajA1 ILE 146 HG12 -0.66 -0.00 -0.16 -0.04 1.49 0.63 1dajA1 ILE 146 HG13 -0.60 0.03 -0.11 -0.04 1.21 0.49 1dajA1 ILE 146 HG23 -0.35 -0.02 -0.09 -0.04 0.93 0.43 1dajA1 ILE 146 HD13 -1.72 -0.00 -0.20 -0.04 0.88 -1.09 1dajA1 TYR 147 H -0.03 0.73 0.26 -0.55 8.29 8.70 1dajA1 TYR 147 HA -0.07 0.03 0.52 -0.75 4.56 4.28 1dajA1 TYR 147 HB2 -0.05 -0.02 0.14 -0.04 3.06 3.09 1dajA1 TYR 147 HB3 -0.04 0.00 0.19 -0.04 2.98 3.10 1dajA1 TYR 147 HD2 -0.06 -0.03 -0.15 -0.04 7.15 6.86 1dajA1 TYR 147 HE2 -0.06 0.01 -0.15 -0.04 6.85 6.62 1dajA1 LYS 148 H -0.07 0.51 -0.41 -0.55 8.42 7.89 1dajA1 LYS 148 HA 0.07 0.14 0.73 -0.75 4.32 4.50 1dajA1 LYS 148 HB2 0.14 -0.02 -0.15 -0.04 1.87 1.80 1dajA1 LYS 148 HB3 0.15 -0.02 -0.07 -0.04 1.79 1.80 1dajA1 LYS 148 HG2 0.14 0.00 -0.27 -0.04 1.46 1.30 1dajA1 LYS 148 HG3 0.09 0.04 0.05 -0.04 1.46 1.59 1dajA1 LYS 148 HD2 0.19 0.00 -0.15 -0.04 1.69 1.69 1dajA1 LYS 148 HD3 0.39 -0.01 -0.14 -0.04 1.68 1.89 1dajA1 LYS 148 HE2 0.07 -0.00 -0.05 -0.04 2.99 2.96 1dajA1 LYS 148 HE3 0.01 0.02 -0.02 -0.04 2.99 2.97 1dajA1 ASP 149 H 0.06 0.22 0.06 -0.55 8.40 8.20 1dajA1 ASP 149 HA 0.05 0.04 0.57 -0.75 4.63 4.54 1dajA1 ASP 149 HB2 0.06 0.00 0.11 -0.04 2.71 2.84 1dajA1 ASP 149 HB3 0.08 0.04 0.20 -0.04 2.70 2.97 1dajA1 ILE 150 H 0.08 0.33 0.14 -0.55 8.25 8.24 1dajA1 ILE 150 HA 0.17 0.10 0.70 -0.75 4.18 4.39 1dajA1 ILE 150 HB 0.22 -0.04 0.06 -0.04 1.89 2.09 1dajA1 ILE 150 HG12 0.29 0.04 -0.04 -0.04 1.49 1.74 1dajA1 ILE 150 HG13 0.24 -0.11 -0.24 -0.04 1.21 1.06 1dajA1 ILE 150 HG23 0.26 0.03 -0.20 -0.04 0.93 0.98 1dajA1 ILE 150 HD13 0.33 0.06 -0.04 -0.04 0.88 1.19 1dajA1 HIS 151 H 0.20 0.17 0.15 -0.55 8.41 8.39 1dajA1 HIS 151 HA 0.08 0.01 0.38 -0.75 4.63 4.35 1dajA1 HIS 151 HB2 0.06 0.02 0.12 -0.04 3.26 3.42 1dajA1 HIS 151 HB3 0.05 -0.01 0.16 -0.04 3.20 3.35 1dajA1 HIS 151 HD2 0.10 -0.01 0.01 -0.04 6.97 7.03 1dajA1 HIS 151 HE1 0.03 -0.04 -0.10 -0.04 7.75 7.60 1dajA1 CYS 152 H -0.24 0.17 0.31 -0.55 8.50 8.19 1dajA1 CYS 152 HA -0.30 0.12 0.89 -0.75 4.58 4.54 1dajA1 CYS 152 HB2 -0.58 -0.06 0.15 -0.04 2.97 2.44 1dajA1 CYS 152 HB3 -0.43 0.01 0.29 -0.04 2.97 2.79 1dajA1 ASP 153 H -0.24 0.21 0.48 -0.55 8.40 8.30 1dajA1 ASP 153 HA -0.04 0.25 0.87 -0.75 4.63 4.96 1dajA1 ASP 153 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 1dajA1 ASP 153 HB3 -0.01 0.11 0.12 -0.04 2.70 2.87 1dajA1 VAL 154 H -0.21 0.21 0.12 -0.55 8.24 7.81 1dajA1 VAL 154 HA 0.09 0.20 0.87 -0.75 4.13 4.55 1dajA1 VAL 154 HB -0.03 -0.04 -0.04 -0.04 2.12 1.97 1dajA1 VAL 154 HG13 -0.08 -0.04 -0.10 -0.04 0.97 0.71 1dajA1 VAL 154 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 1dajA1 PHE 155 H 0.28 0.21 0.16 -0.55 8.34 8.44 1dajA1 PHE 155 HA 0.13 0.22 1.02 -0.75 4.62 5.24 1dajA1 PHE 155 HB2 0.06 -0.03 -0.05 -0.04 3.15 3.09 1dajA1 PHE 155 HB3 0.13 0.14 -0.01 -0.04 3.06 3.28 1dajA1 PHE 155 HD2 0.09 0.04 -0.24 -0.04 7.28 7.13 1dajA1 PHE 155 HE2 0.03 0.05 -0.15 -0.04 7.38 7.27 1dajA1 PHE 155 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1dajA1 PHE 156 H 0.45 0.75 0.30 -0.55 8.34 9.28 1dajA1 PHE 156 HA 0.12 0.03 0.50 -0.75 4.62 4.51 1dajA1 PHE 156 HB2 0.08 -0.01 0.01 -0.04 3.15 3.20 1dajA1 PHE 156 HB3 0.32 0.00 0.12 -0.04 3.06 3.46 1dajA1 PHE 156 HD2 -0.13 0.05 -0.14 -0.04 7.28 7.02 1dajA1 PHE 156 HE2 -0.46 0.02 -0.05 -0.04 7.38 6.86 1dajA1 PHE 156 HZ -0.58 0.04 -0.10 -0.04 7.32 6.64 1dajA1 PRO 157 HA -0.08 0.08 0.29 -0.51 4.44 4.22 1dajA1 PRO 157 HB2 -0.24 0.09 -0.12 -0.04 2.28 1.97 1dajA1 PRO 157 HB3 -0.15 -0.02 0.08 -0.04 2.02 1.89 1dajA1 PRO 157 HG2 -1.13 0.05 -0.07 -0.04 2.03 0.83 1dajA1 PRO 157 HG3 -0.36 -0.07 -0.31 -0.04 2.03 1.25 1dajA1 PRO 157 HD2 -0.71 0.03 0.22 -0.04 3.68 3.19 1dajA1 PRO 157 HD3 -0.15 0.15 0.24 -0.04 3.65 3.84 1dajA1 LEU 158 H -0.23 0.16 -0.25 -0.55 8.37 7.51 1dajA1 LEU 158 HA -0.09 0.09 0.67 -0.75 4.35 4.26 1dajA1 LEU 158 HB2 -0.21 0.02 -0.24 -0.04 1.64 1.17 1dajA1 LEU 158 HB3 -0.11 -0.04 -0.01 -0.04 1.64 1.44 1dajA1 LEU 158 HG -0.66 -0.02 -0.05 -0.04 1.64 0.87 1dajA1 LEU 158 HD13 -0.41 0.03 -0.09 -0.04 0.93 0.43 1dajA1 LEU 158 HD23 -0.72 -0.01 -0.16 -0.04 0.89 -0.03 1dajA1 LYS 159 H -0.05 0.24 -0.02 -0.55 8.42 8.04 1dajA1 LYS 159 HA -0.98 0.14 0.56 -0.75 4.32 3.28 1dajA1 LYS 159 HB2 0.06 0.03 0.18 -0.04 1.87 2.09 1dajA1 LYS 159 HB3 -0.19 -0.08 0.13 -0.04 1.79 1.61 1dajA1 LYS 159 HG2 -1.09 0.06 -0.06 -0.04 1.46 0.32 1dajA1 LYS 159 HG3 -0.26 0.05 -0.04 -0.04 1.46 1.18 1dajA1 LYS 159 HD2 -0.05 -0.00 0.00 -0.04 1.69 1.60 1dajA1 LYS 159 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.50 1dajA1 LYS 159 HE2 -0.11 0.04 -0.04 -0.04 2.99 2.83 1dajA1 LYS 159 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.90 1dajA1 PHE 160 H 0.08 0.46 -0.29 -0.55 8.34 8.04 1dajA1 PHE 160 HA -0.19 0.10 0.24 -0.75 4.62 4.01 1dajA1 PHE 160 HB2 -1.21 0.05 -0.06 -0.04 3.15 1.89 1dajA1 PHE 160 HB3 -0.71 0.02 -0.08 -0.04 3.06 2.25 1dajA1 PHE 160 HD2 -0.72 0.13 -0.15 -0.04 7.28 6.51 1dajA1 PHE 160 HE2 -1.51 0.00 -0.15 -0.04 7.38 5.69 1dajA1 PHE 160 HZ -0.75 -0.01 -0.18 -0.04 7.32 6.34 1dajA1 ARG 161 H -0.62 0.02 -0.26 -0.55 8.46 7.04 1dajA1 ARG 161 HA -0.78 0.21 0.55 -0.75 4.34 3.56 1dajA1 ARG 161 HB2 -0.44 0.01 -0.11 -0.04 1.90 1.32 1dajA1 ARG 161 HB3 -0.76 0.03 -0.01 -0.04 1.80 1.03 1dajA1 ARG 161 HG2 -2.69 0.03 -0.17 -0.04 1.67 -1.21 1dajA1 ARG 161 HG3 -1.63 -0.09 -0.06 -0.04 1.67 -0.14 1dajA1 ARG 161 HD2 -1.15 0.00 -0.15 -0.04 3.22 1.89 1dajA1 ARG 161 HD3 -0.82 0.03 -0.10 -0.04 3.22 2.29 1dajA1 ASP 162 H 0.05 0.12 -0.35 -0.55 8.40 7.68 1dajA1 ASP 162 HA 0.09 0.09 0.43 -0.75 4.63 4.49 1dajA1 ASP 162 HB2 0.17 0.23 0.08 -0.04 2.71 3.15 1dajA1 ASP 162 HB3 0.09 -0.12 0.05 -0.04 2.70 2.68 1dajA1 LYS 163 H 0.09 0.14 0.16 -0.55 8.42 8.25 1dajA1 LYS 163 HA 0.12 0.14 0.32 -0.75 4.32 4.14 1dajA1 LYS 163 HB2 0.06 0.04 0.14 -0.04 1.87 2.07 1dajA1 LYS 163 HB3 0.04 -0.05 0.12 -0.04 1.79 1.86 1dajA1 LYS 163 HG2 0.01 0.02 -0.33 -0.04 1.46 1.13 1dajA1 LYS 163 HG3 0.04 0.04 0.03 -0.04 1.46 1.53 1dajA1 LYS 163 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 1dajA1 LYS 163 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1dajA1 LYS 163 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.89 1dajA1 LYS 163 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1dajA1 GLU 164 H 0.02 0.05 -0.27 -0.55 8.60 7.85 1dajA1 GLU 164 HA -0.14 0.09 0.34 -0.75 4.29 3.83 1dajA1 GLU 164 HB2 -0.42 0.04 0.06 -0.04 2.09 1.73 1dajA1 GLU 164 HB3 -0.14 -0.03 0.07 -0.04 1.99 1.84 1dajA1 GLU 164 HG2 0.02 -0.07 -0.06 -0.04 2.34 2.19 1dajA1 GLU 164 HG3 -0.97 0.08 -0.28 -0.04 2.34 1.13 1dajA1 TRP 165 H 0.23 0.50 -0.33 -0.55 7.97 7.83 1dajA1 TRP 165 HA 0.16 0.17 0.88 -0.75 4.62 5.08 1dajA1 TRP 165 HB2 0.24 0.18 -0.02 -0.04 3.23 3.59 1dajA1 TRP 165 HB3 0.52 -0.08 0.17 -0.04 3.23 3.79 1dajA1 TRP 165 HD1 0.06 0.32 -0.13 -0.04 7.22 7.43 1dajA1 TRP 165 HE1 0.04 -0.06 -0.09 -0.04 10.20 10.06 1dajA1 TRP 165 HE3 0.20 -0.06 0.08 -0.04 7.59 7.77 1dajA1 TRP 165 HZ2 0.07 -0.01 -0.04 -0.04 7.44 7.41 1dajA1 TRP 165 HZ3 0.09 0.03 -0.00 -0.04 7.13 7.21 1dajA1 TRP 165 HH2 0.08 0.02 -0.03 -0.04 7.19 7.22 1dajA1 SER 166 H 0.20 0.38 -0.30 -0.55 8.46 8.19 1dajA1 SER 166 HA 0.36 0.30 0.42 -0.75 4.49 4.81 1dajA1 SER 166 HB2 0.18 -0.03 0.14 -0.04 3.95 4.21 1dajA1 SER 166 HB3 0.21 -0.05 -0.03 -0.04 3.93 4.03 1dajA1 SER 167 H 0.21 0.01 -0.69 -0.55 8.46 7.44 1dajA1 SER 167 HA 0.09 0.18 0.72 -0.75 4.49 4.73 1dajA1 SER 167 HB2 0.04 -0.00 0.04 -0.04 3.95 3.99 1dajA1 SER 167 HB3 0.05 -0.00 -0.06 -0.04 3.93 3.87 1dajA1 VAL 168 H 0.24 0.14 -0.06 -0.55 8.24 8.01 1dajA1 VAL 168 HA -0.06 0.08 0.66 -0.75 4.13 4.06 1dajA1 VAL 168 HB 0.13 -0.15 0.33 -0.04 2.12 2.38 1dajA1 VAL 168 HG13 -0.49 0.01 0.02 -0.04 0.97 0.46 1dajA1 VAL 168 HG23 0.39 -0.03 0.03 -0.04 0.95 1.29 1dajA1 TRP 169 H 0.31 0.24 0.22 -0.55 7.97 8.19 1dajA1 TRP 169 HA 0.24 0.24 0.50 -0.75 4.62 4.85 1dajA1 TRP 169 HB2 0.43 0.19 0.16 -0.04 3.23 3.97 1dajA1 TRP 169 HB3 0.67 -0.08 -0.11 -0.04 3.23 3.67 1dajA1 TRP 169 HD1 0.14 0.02 0.07 -0.04 7.22 7.41 1dajA1 TRP 169 HE1 -0.27 0.02 -0.07 -0.04 10.20 9.84 1dajA1 TRP 169 HE3 0.24 0.03 -0.36 -0.04 7.59 7.45 1dajA1 TRP 169 HZ2 -0.09 0.09 -0.17 -0.04 7.44 7.22 1dajA1 TRP 169 HZ3 0.01 -0.00 -0.68 -0.04 7.13 6.41 1dajA1 TRP 169 HH2 -0.05 -0.04 -0.46 -0.04 7.19 6.59 1dajA1 LYS 170 H 0.35 0.60 0.44 -0.55 8.42 9.25 1dajA1 LYS 170 HA 0.10 0.18 0.96 -0.75 4.32 4.81 1dajA1 LYS 170 HB2 -0.00 -0.07 -0.05 -0.04 1.87 1.70 1dajA1 LYS 170 HB3 -0.03 -0.01 0.04 -0.04 1.79 1.75 1dajA1 LYS 170 HG2 0.10 0.21 -0.27 -0.04 1.46 1.46 1dajA1 LYS 170 HG3 0.03 -0.06 -0.09 -0.04 1.46 1.30 1dajA1 LYS 170 HD2 0.05 -0.09 -0.06 -0.04 1.69 1.56 1dajA1 LYS 170 HD3 0.15 0.17 -0.45 -0.04 1.68 1.50 1dajA1 LYS 170 HE2 0.07 0.07 -0.34 -0.04 2.99 2.75 1dajA1 LYS 170 HE3 0.04 -0.07 -0.10 -0.04 2.99 2.81 1dajA1 LYS 171 H -0.50 0.19 0.16 -0.55 8.42 7.72 1dajA1 LYS 171 HA -1.13 0.28 0.90 -0.75 4.32 3.61 1dajA1 LYS 171 HB2 -2.85 -0.02 0.05 -0.04 1.87 -0.99 1dajA1 LYS 171 HB3 -0.82 -0.03 0.17 -0.04 1.79 1.08 1dajA1 LYS 171 HG2 -0.34 0.02 -0.18 -0.04 1.46 0.91 1dajA1 LYS 171 HG3 -0.57 0.02 0.06 -0.04 1.46 0.93 1dajA1 LYS 171 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1dajA1 LYS 171 HD3 -0.13 -0.03 -0.01 -0.04 1.68 1.47 1dajA1 LYS 171 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 1dajA1 LYS 171 HE3 0.06 -0.03 0.03 -0.04 2.99 3.01 1dajA1 GLU 172 H -0.30 0.67 0.30 -0.55 8.60 8.73 1dajA1 GLU 172 HA -0.12 0.07 0.58 -0.75 4.29 4.06 1dajA1 GLU 172 HB2 -0.13 0.01 0.03 -0.04 2.09 1.96 1dajA1 GLU 172 HB3 -0.08 -0.10 0.02 -0.04 1.99 1.80 1dajA1 GLU 172 HG2 -0.10 0.10 -0.16 -0.04 2.34 2.13 1dajA1 GLU 172 HG3 -0.09 0.01 -0.11 -0.04 2.34 2.11 1dajA1 LYS 173 H -0.06 0.10 0.16 -0.55 8.42 8.07 1dajA1 LYS 173 HA -0.03 0.12 0.39 -0.75 4.32 4.05 1dajA1 LYS 173 HB2 -0.01 -0.19 0.12 -0.04 1.87 1.74 1dajA1 LYS 173 HB3 -0.00 -0.07 0.15 -0.04 1.79 1.83 1dajA1 LYS 173 HG2 -0.01 0.07 0.10 -0.04 1.46 1.58 1dajA1 LYS 173 HG3 -0.02 0.04 0.14 -0.04 1.46 1.58 1dajA1 LYS 173 HD2 0.00 -0.08 0.05 -0.04 1.69 1.63 1dajA1 LYS 173 HD3 0.00 0.05 0.05 -0.04 1.68 1.74 1dajA1 LYS 173 HE2 0.00 -0.01 0.04 -0.04 2.99 2.97 1dajA1 LYS 173 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1dajA1 HIS 174 H 0.01 0.17 0.21 -0.55 8.41 8.25 1dajA1 HIS 174 HA -0.11 0.16 0.38 -0.75 4.63 4.31 1dajA1 HIS 174 HB2 -0.51 0.01 0.19 -0.04 3.26 2.91 1dajA1 HIS 174 HB3 -0.35 -0.01 0.06 -0.04 3.20 2.86 1dajA1 HIS 174 HD2 -0.14 -0.01 0.12 -0.04 6.97 6.90 1dajA1 HIS 174 HE1 -0.00 0.11 -0.17 -0.04 7.75 7.64 1dajA1 SER 175 H 0.02 0.00 -0.25 -0.55 8.46 7.69 1dajA1 SER 175 HA 0.04 0.10 0.32 -0.75 4.49 4.20 1dajA1 SER 175 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1dajA1 SER 175 HB3 0.02 0.08 -0.02 -0.04 3.93 3.97 1dajA1 ASP 176 H -0.00 0.00 -0.24 -0.55 8.40 7.62 1dajA1 ASP 176 HA 0.05 0.04 0.32 -0.75 4.63 4.29 1dajA1 ASP 176 HB2 -0.03 0.06 0.02 -0.04 2.71 2.72 1dajA1 ASP 176 HB3 0.02 0.06 0.00 -0.04 2.70 2.74 1dajA1 LEU 177 H -0.07 0.39 -0.36 -0.55 8.37 7.78 1dajA1 LEU 177 HA 0.03 0.01 0.33 -0.75 4.35 3.97 1dajA1 LEU 177 HB2 -0.13 -0.03 0.00 -0.04 1.64 1.44 1dajA1 LEU 177 HB3 -0.30 0.09 0.10 -0.04 1.64 1.48 1dajA1 LEU 177 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 1dajA1 LEU 177 HD13 -0.00 -0.01 -0.28 -0.04 0.93 0.60 1dajA1 LEU 177 HD23 -0.06 0.03 -0.46 -0.04 0.89 0.36 1dajA1 GLU 178 H -0.06 0.51 -0.03 -0.55 8.60 8.47 1dajA1 GLU 178 HA 0.00 0.12 0.29 -0.75 4.29 3.94 1dajA1 GLU 178 HB2 0.05 0.10 0.12 -0.04 2.09 2.32 1dajA1 GLU 178 HB3 0.02 -0.01 -0.23 -0.04 1.99 1.72 1dajA1 GLU 178 HG2 0.05 -0.04 0.13 -0.04 2.34 2.44 1dajA1 GLU 178 HG3 0.10 0.02 0.09 -0.04 2.34 2.50 1dajA1 SER 179 H 0.05 0.52 -0.22 -0.55 8.46 8.26 1dajA1 SER 179 HA 0.01 0.03 0.23 -0.75 4.49 4.00 1dajA1 SER 179 HB2 0.04 -0.05 0.00 -0.04 3.95 3.91 1dajA1 SER 179 HB3 0.05 -0.02 0.01 -0.04 3.93 3.93 1dajA1 TRP 180 H 0.25 0.56 -0.10 -0.55 7.97 8.13 1dajA1 TRP 180 HA 0.04 -0.01 0.41 -0.75 4.62 4.31 1dajA1 TRP 180 HB2 0.02 0.04 0.13 -0.04 3.23 3.37 1dajA1 TRP 180 HB3 0.01 0.08 0.10 -0.04 3.23 3.39 1dajA1 TRP 180 HD1 0.04 -0.04 0.00 -0.04 7.22 7.18 1dajA1 TRP 180 HE1 0.04 -0.03 -0.02 -0.04 10.20 10.16 1dajA1 TRP 180 HE3 0.07 0.06 -0.26 -0.04 7.59 7.41 1dajA1 TRP 180 HZ2 0.01 -0.03 -0.05 -0.04 7.44 7.33 1dajA1 TRP 180 HZ3 0.24 0.01 -0.10 -0.04 7.13 7.24 1dajA1 TRP 180 HH2 0.17 -0.02 -0.07 -0.04 7.19 7.23 1dajA1 VAL 181 H 0.19 0.59 -0.15 -0.55 8.24 8.33 1dajA1 VAL 181 HA -0.04 0.06 0.48 -0.75 4.13 3.88 1dajA1 VAL 181 HB 0.04 0.15 0.03 -0.04 2.12 2.31 1dajA1 VAL 181 HG13 -0.13 -0.05 -0.02 -0.04 0.97 0.73 1dajA1 VAL 181 HG23 0.23 -0.04 -0.04 -0.04 0.95 1.06 1dajA1 GLY 182 H -0.18 0.18 -0.97 -0.55 8.43 6.92 1dajA1 GLY 182 HA2 -0.21 0.10 0.37 -0.51 4.01 3.76 1dajA1 GLY 182 HA3 -0.90 -0.07 0.21 -0.51 4.01 2.74 1dajA1 THR 183 H -0.35 0.45 -0.65 -0.55 8.28 7.19 1dajA1 THR 183 HA -0.11 0.02 0.73 -0.75 4.39 4.26 1dajA1 THR 183 HB -0.09 -0.09 0.07 -0.04 4.32 4.17 1dajA1 THR 183 HG23 -0.31 0.07 -0.04 -0.04 1.22 0.90 1dajA1 LYS 184 H -0.03 0.07 0.09 -0.55 8.42 8.00 1dajA1 LYS 184 HA 0.03 0.01 0.41 -0.75 4.32 4.02 1dajA1 LYS 184 HB2 0.01 -0.00 0.07 -0.04 1.87 1.90 1dajA1 LYS 184 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1dajA1 LYS 184 HG2 0.04 0.00 -0.16 -0.04 1.46 1.30 1dajA1 LYS 184 HG3 0.05 -0.02 0.04 -0.04 1.46 1.50 1dajA1 LYS 184 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1dajA1 LYS 184 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1dajA1 LYS 184 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1dajA1 LYS 184 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1dajA1 VAL 185 H 0.13 0.15 0.17 -0.55 8.24 8.13 1dajA1 VAL 185 HA 0.05 0.16 0.72 -0.75 4.13 4.31 1dajA1 VAL 185 HB 0.13 -0.06 -0.03 -0.04 2.12 2.13 1dajA1 VAL 185 HG13 -0.23 0.02 -0.02 -0.04 0.97 0.69 1dajA1 VAL 185 HG23 0.03 0.05 -0.26 -0.04 0.95 0.72 1dajA1 PRO 186 HA 0.09 -0.03 0.45 -0.51 4.44 4.45 1dajA1 PRO 186 HB2 0.27 0.02 -0.02 -0.04 2.28 2.51 1dajA1 PRO 186 HB3 0.11 0.05 0.04 -0.04 2.02 2.18 1dajA1 PRO 186 HG2 0.29 -0.01 0.03 -0.04 2.03 2.30 1dajA1 PRO 186 HG3 0.13 0.04 0.04 -0.04 2.03 2.19 1dajA1 PRO 186 HD2 0.06 0.08 0.16 -0.04 3.68 3.94 1dajA1 PRO 186 HD3 0.07 0.19 0.19 -0.04 3.65 4.06 1dajA1 HIS 187 H 0.05 0.07 0.26 -0.55 8.41 8.25 1dajA1 HIS 187 HA -0.26 0.12 0.74 -0.75 4.63 4.48 1dajA1 HIS 187 HB2 -0.50 0.04 0.12 -0.04 3.26 2.88 1dajA1 HIS 187 HB3 -0.18 -0.02 0.06 -0.04 3.20 3.02 1dajA1 HIS 187 HD2 -0.16 0.01 0.03 -0.04 6.97 6.81 1dajA1 HIS 187 HE1 0.04 0.01 0.08 -0.04 7.75 7.84 1dajA1 GLY 188 H 0.32 0.05 0.16 -0.55 8.43 8.42 1dajA1 GLY 188 HA2 -0.07 -0.01 0.37 -0.51 4.01 3.79 1dajA1 GLY 188 HA3 -0.12 0.08 0.40 -0.51 4.01 3.86 1dajA1 LYS 189 H -0.09 0.04 0.18 -0.55 8.42 7.99 1dajA1 LYS 189 HA -0.13 0.34 0.66 -0.75 4.32 4.43 1dajA1 LYS 189 HB2 -0.09 0.01 0.11 -0.04 1.87 1.85 1dajA1 LYS 189 HB3 -0.11 -0.05 0.13 -0.04 1.79 1.71 1dajA1 LYS 189 HG2 -0.11 -0.02 0.07 -0.04 1.46 1.36 1dajA1 LYS 189 HG3 -0.12 -0.00 -0.30 -0.04 1.46 1.00 1dajA1 LYS 189 HD2 -0.09 -0.03 -0.06 -0.04 1.69 1.46 1dajA1 LYS 189 HD3 -0.13 0.00 0.00 -0.04 1.68 1.51 1dajA1 LYS 189 HE2 -0.09 0.01 0.01 -0.04 2.99 2.87 1dajA1 LYS 189 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1dajA1 ILE 190 H -0.41 0.48 0.26 -0.55 8.25 8.03 1dajA1 ILE 190 HA -0.22 0.16 0.83 -0.75 4.18 4.20 1dajA1 ILE 190 HB -1.36 -0.08 -0.00 -0.04 1.89 0.41 1dajA1 ILE 190 HG12 -0.04 -0.03 -0.09 -0.04 1.49 1.29 1dajA1 ILE 190 HG13 -0.10 0.06 -0.09 -0.04 1.21 1.04 1dajA1 ILE 190 HG23 -0.23 -0.02 -0.28 -0.04 0.93 0.36 1dajA1 ILE 190 HD13 -0.15 -0.06 -0.30 -0.04 0.88 0.33 1dajA1 ASN 191 H -0.14 0.22 0.13 -0.55 8.53 8.19 1dajA1 ASN 191 HA -0.07 0.35 0.78 -0.75 4.76 5.06 1dajA1 ASN 191 HB2 -0.07 0.00 -0.01 -0.04 2.88 2.76 1dajA1 ASN 191 HB3 -0.06 0.01 0.10 -0.04 2.79 2.79 1dajA1 ASN 191 HD21 -0.04 -0.15 -0.10 -0.04 7.03 6.70 1dajA1 ASN 191 HD22 -0.03 0.02 -0.24 -0.04 7.74 7.45 1dajA1 GLU 192 H 0.07 0.49 0.02 -0.55 8.60 8.63 1dajA1 GLU 192 HA 0.06 0.11 0.69 -0.75 4.29 4.39 1dajA1 GLU 192 HB2 0.19 0.06 -0.29 -0.04 2.09 2.02 1dajA1 GLU 192 HB3 0.35 0.01 0.09 -0.04 1.99 2.40 1dajA1 GLU 192 HG2 0.18 0.12 -0.05 -0.04 2.34 2.55 1dajA1 GLU 192 HG3 0.13 0.06 0.02 -0.04 2.34 2.51 1dajA1 ASP 193 H 0.01 0.16 0.04 -0.55 8.40 8.07 1dajA1 ASP 193 HA -0.04 0.04 0.34 -0.75 4.63 4.21 1dajA1 ASP 193 HB2 0.09 0.21 0.19 -0.04 2.71 3.16 1dajA1 ASP 193 HB3 0.00 0.02 0.18 -0.04 2.70 2.87 1dajA1 GLY 194 H -0.12 0.05 -0.08 -0.55 8.43 7.73 1dajA1 GLY 194 HA2 -0.21 0.01 0.32 -0.51 4.01 3.62 1dajA1 GLY 194 HA3 -0.53 0.22 0.71 -0.51 4.01 3.90 1dajA1 PHE 195 H -0.31 0.30 -0.36 -0.55 8.34 7.42 1dajA1 PHE 195 HA -0.01 0.14 0.67 -0.75 4.62 4.67 1dajA1 PHE 195 HB2 -0.03 -0.00 -0.14 -0.04 3.15 2.93 1dajA1 PHE 195 HB3 -0.11 -0.02 -0.03 -0.04 3.06 2.86 1dajA1 PHE 195 HD2 0.01 0.04 -0.07 -0.04 7.28 7.22 1dajA1 PHE 195 HE2 0.11 0.03 0.02 -0.04 7.38 7.51 1dajA1 PHE 195 HZ 0.14 -0.02 0.07 -0.04 7.32 7.47 1dajA1 ASP 196 H 0.13 0.17 0.09 -0.55 8.40 8.25 1dajA1 ASP 196 HA -0.01 0.14 0.63 -0.75 4.63 4.64 1dajA1 ASP 196 HB2 0.09 0.06 0.14 -0.04 2.71 2.97 1dajA1 ASP 196 HB3 0.11 0.01 0.05 -0.04 2.70 2.84 1dajA1 TYR 197 H -0.21 0.39 0.24 -0.55 8.29 8.17 1dajA1 TYR 197 HA -0.16 0.30 0.84 -0.75 4.56 4.78 1dajA1 TYR 197 HB2 -0.36 -0.08 -0.08 -0.04 3.06 2.50 1dajA1 TYR 197 HB3 -0.27 -0.03 -0.20 -0.04 2.98 2.43 1dajA1 TYR 197 HD2 -0.42 -0.02 -0.25 -0.04 7.15 6.42 1dajA1 TYR 197 HE2 -0.37 -0.00 -0.16 -0.04 6.85 6.28 1dajA1 GLU 198 H -0.05 0.24 0.19 -0.55 8.60 8.43 1dajA1 GLU 198 HA -0.32 0.13 0.50 -0.75 4.29 3.85 1dajA1 GLU 198 HB2 0.14 0.00 -0.53 -0.04 2.09 1.67 1dajA1 GLU 198 HB3 0.09 -0.02 -0.12 -0.04 1.99 1.90 1dajA1 GLU 198 HG2 0.12 0.12 0.05 -0.04 2.34 2.58 1dajA1 GLU 198 HG3 0.05 0.09 -0.27 -0.04 2.34 2.18 1dajA1 PHE 199 H -0.05 0.28 0.18 -0.55 8.34 8.19 1dajA1 PHE 199 HA -0.05 0.14 0.85 -0.75 4.62 4.80 1dajA1 PHE 199 HB2 -0.09 0.07 0.07 -0.04 3.15 3.17 1dajA1 PHE 199 HB3 -0.24 0.05 0.00 -0.04 3.06 2.84 1dajA1 PHE 199 HD2 -0.38 0.14 -0.02 -0.04 7.28 6.99 1dajA1 PHE 199 HE2 -0.17 -0.00 -0.02 -0.04 7.38 7.15 1dajA1 PHE 199 HZ 0.12 -0.01 -0.07 -0.04 7.32 7.32 1dajA1 GLU 200 H 0.21 0.62 0.36 -0.55 8.60 9.24 1dajA1 GLU 200 HA 0.10 0.10 0.72 -0.75 4.29 4.45 1dajA1 GLU 200 HB2 0.48 0.03 -0.00 -0.04 2.09 2.56 1dajA1 GLU 200 HB3 0.52 -0.02 -0.03 -0.04 1.99 2.42 1dajA1 GLU 200 HG2 0.21 0.10 -0.25 -0.04 2.34 2.36 1dajA1 GLU 200 HG3 0.18 -0.01 -0.37 -0.04 2.34 2.10 1dajA1 MET 201 H -0.05 0.25 0.18 -0.55 8.47 8.30 1dajA1 MET 201 HA 0.08 0.29 0.95 -0.75 4.52 5.09 1dajA1 MET 201 HB2 -0.05 -0.01 -0.07 -0.04 2.15 1.98 1dajA1 MET 201 HB3 -0.11 -0.08 0.07 -0.04 2.03 1.87 1dajA1 MET 201 HG2 -0.17 0.09 -0.10 -0.04 2.63 2.41 1dajA1 MET 201 HG3 -0.22 0.01 -0.02 -0.04 2.56 2.30 1dajA1 MET 201 HE3 -0.11 -0.02 -0.23 -0.04 2.10 1.70 1dajA1 TRP 202 H 0.28 0.59 0.36 -0.55 7.97 8.65 1dajA1 TRP 202 HA 0.18 0.36 0.77 -0.75 4.62 5.17 1dajA1 TRP 202 HB2 -0.11 -0.07 0.07 -0.04 3.23 3.08 1dajA1 TRP 202 HB3 0.29 0.04 -0.09 -0.04 3.23 3.43 1dajA1 TRP 202 HD1 0.10 0.07 -0.36 -0.04 7.22 6.99 1dajA1 TRP 202 HE1 0.04 -0.02 -0.17 -0.04 10.20 10.01 1dajA1 TRP 202 HE3 0.37 0.04 -0.44 -0.04 7.59 7.52 1dajA1 TRP 202 HZ2 -0.02 -0.02 -0.08 -0.04 7.44 7.28 1dajA1 TRP 202 HZ3 0.16 0.19 -0.07 -0.04 7.13 7.37 1dajA1 TRP 202 HH2 0.02 0.05 -0.00 -0.04 7.19 7.22 1dajA1 THR 203 H 0.35 0.62 0.41 -0.55 8.28 9.11 1dajA1 THR 203 HA 0.30 0.22 0.90 -0.75 4.39 5.07 1dajA1 THR 203 HB 0.02 0.19 0.30 -0.04 4.32 4.78 1dajA1 THR 203 HG23 -0.06 -0.04 -0.06 -0.04 1.22 1.02 1dajA1 ARG 204 H -0.10 0.59 0.29 -0.55 8.46 8.69 1dajA1 ARG 204 HA -0.31 0.31 0.68 -0.75 4.34 4.26 1dajA1 ARG 204 HB2 -0.73 0.02 0.01 -0.04 1.90 1.15 1dajA1 ARG 204 HB3 -1.94 -0.07 -0.28 -0.04 1.80 -0.54 1dajA1 ARG 204 HG2 -1.49 -0.12 -0.20 -0.04 1.67 -0.18 1dajA1 ARG 204 HG3 -0.43 0.00 -0.14 -0.04 1.67 1.05 1dajA1 ARG 204 HD2 -0.89 -0.11 -0.09 -0.04 3.22 2.08 1dajA1 ARG 204 HD3 -0.27 0.20 -0.07 -0.04 3.22 3.04 1dajA1 ASP 205 H -0.18 0.21 0.16 -0.55 8.40 8.04 1dajA1 ASP 205 HA -0.07 0.11 0.77 -0.75 4.63 4.69 1dajA1 ASP 205 HB2 -0.06 0.02 0.15 -0.04 2.71 2.79 1dajA1 ASP 205 HB3 -0.04 -0.03 0.05 -0.04 2.70 2.64 1dajA1 LEU 206 H -0.04 0.16 0.04 -0.55 8.37 7.98 1dajA1 LEU 206 HA -0.05 0.18 0.26 -0.75 4.35 3.98 1dajA1 LEU 206 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 1dajA1 LEU 206 HB3 -0.00 0.05 0.07 -0.04 1.64 1.72 1dajA1 LEU 206 HG 0.02 0.33 -0.05 -0.04 1.64 1.90 1dajA1 LEU 206 HD13 -0.04 0.01 -0.40 -0.04 0.93 0.46 1dajA1 LEU 206 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.78