============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 21 1.040 4.415 23.810 75.755 -99.200 -91.000 TRP6 21 1.020 3.288 22.217 74.450 -99.200 -91.000 PHE 28 1.000 10.272 27.849 72.540 -99.200 -91.000 TYR 30 0.840 15.886 17.965 72.510 -99.200 -91.000 PHE 31 1.000 12.822 23.990 67.034 -99.200 -91.000 TRP 54 1.040 7.337 32.772 58.085 -99.200 -91.000 TRP6 54 1.020 9.691 32.748 58.103 -99.200 -91.000 PHE 55 1.000 3.329 34.775 58.450 -99.200 -91.000 HIS 84 0.900 17.224 31.363 54.790 -99.200 -91.000 PHE 85 1.000 16.327 27.882 49.325 -99.200 -91.000 TRP 110 1.040 16.905 19.188 62.008 -99.200 -91.000 TRP6 110 1.020 16.529 17.625 63.736 -99.200 -91.000 TYR 118 0.840 5.416 18.216 63.329 -99.200 -91.000 HIS 124 0.900 8.661 11.349 51.458 -99.200 -91.000 HIS 127 0.900 17.237 6.534 59.210 -99.200 -91.000 PHE 131 1.000 15.685 13.527 66.772 -99.200 -91.000 PHE 139 1.000 -0.082 22.630 79.529 -99.200 -91.000 PHE 144 1.000 -6.043 18.240 69.497 -99.200 -91.000 PHE 145 1.000 3.456 14.215 66.030 -99.200 -91.000 TYR 153 0.840 7.748 6.688 62.268 -99.200 -91.000 TYR 159 0.840 19.836 9.872 67.872 -99.200 -91.000 TYR 174 0.840 10.906 19.671 79.589 -99.200 -91.000 PHE 176 1.000 14.608 16.819 76.267 -99.200 -91.000 TYR 179 0.840 8.509 7.401 69.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhfB1 LEU 4 HA -0.14 -0.11 0.35 -0.75 4.35 3.69 2dhfB1 LEU 4 HB2 -0.02 0.09 0.06 -0.04 1.64 1.72 2dhfB1 LEU 4 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.48 2dhfB1 LEU 4 HG -0.05 -0.02 -0.00 -0.04 1.64 1.52 2dhfB1 LEU 4 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.75 2dhfB1 LEU 4 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.70 2dhfB1 ASN 5 H -0.26 0.42 0.27 -0.55 8.53 8.41 2dhfB1 ASN 5 HA -0.06 0.26 1.08 -0.75 4.76 5.29 2dhfB1 ASN 5 HB2 -1.52 -0.03 0.19 -0.04 2.88 1.48 2dhfB1 ASN 5 HB3 -1.01 0.00 0.02 -0.04 2.79 1.76 2dhfB1 ASN 5 HD21 -0.60 -0.05 -0.00 -0.04 7.03 6.33 2dhfB1 ASN 5 HD22 -1.28 0.16 0.05 -0.04 7.74 6.64 2dhfB1 CYS 6 H 0.22 0.61 0.36 -0.55 8.50 9.14 2dhfB1 CYS 6 HA 0.36 0.14 0.92 -0.75 4.58 5.24 2dhfB1 CYS 6 HB2 0.19 -0.01 0.05 -0.04 2.97 3.16 2dhfB1 CYS 6 HB3 0.22 -0.05 -0.02 -0.04 2.97 3.08 2dhfB1 ILE 7 H 0.44 0.50 0.24 -0.55 8.25 8.88 2dhfB1 ILE 7 HA 0.32 0.29 0.93 -0.75 4.18 4.96 2dhfB1 ILE 7 HB 0.22 0.05 -0.15 -0.04 1.89 1.96 2dhfB1 ILE 7 HG12 0.25 -0.08 -0.19 -0.04 1.49 1.44 2dhfB1 ILE 7 HG13 0.25 0.14 0.09 -0.04 1.21 1.65 2dhfB1 ILE 7 HG23 0.09 0.00 -0.03 -0.04 0.93 0.95 2dhfB1 ILE 7 HD13 -0.53 -0.00 -0.06 -0.04 0.88 0.24 2dhfB1 VAL 8 H 0.11 0.68 0.35 -0.55 8.24 8.83 2dhfB1 VAL 8 HA 0.18 0.12 0.69 -0.75 4.13 4.38 2dhfB1 VAL 8 HB -0.47 0.01 -0.24 -0.04 2.12 1.38 2dhfB1 VAL 8 HG13 -0.77 -0.01 -0.17 -0.04 0.97 -0.02 2dhfB1 VAL 8 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.84 2dhfB1 ALA 9 H 0.13 0.27 0.22 -0.55 8.40 8.47 2dhfB1 ALA 9 HA -0.01 0.17 0.91 -0.75 4.34 4.66 2dhfB1 ALA 9 HB3 0.20 -0.01 0.03 -0.04 1.41 1.59 2dhfB1 VAL 10 H -0.11 0.71 0.37 -0.55 8.24 8.66 2dhfB1 VAL 10 HA 0.21 0.29 0.99 -0.75 4.13 4.87 2dhfB1 VAL 10 HB 0.04 0.10 -0.00 -0.04 2.12 2.21 2dhfB1 VAL 10 HG13 -0.13 -0.02 -0.29 -0.04 0.97 0.49 2dhfB1 VAL 10 HG23 -0.13 -0.03 -0.02 -0.04 0.95 0.72 2dhfB1 SER 11 H 0.30 0.45 0.27 -0.55 8.46 8.94 2dhfB1 SER 11 HA -0.01 0.19 0.72 -0.75 4.49 4.64 2dhfB1 SER 11 HB2 0.37 0.26 0.30 -0.04 3.95 4.84 2dhfB1 SER 11 HB3 0.55 0.04 0.10 -0.04 3.93 4.57 2dhfB1 GLN 12 H 0.09 0.58 0.26 -0.55 8.47 8.86 2dhfB1 GLN 12 HA 0.03 0.13 0.41 -0.75 4.36 4.18 2dhfB1 GLN 12 HB2 0.01 -0.00 -0.07 -0.04 2.15 2.04 2dhfB1 GLN 12 HB3 0.02 -0.04 -0.11 -0.04 2.02 1.86 2dhfB1 GLN 12 HG2 0.01 -0.00 0.02 -0.04 2.40 2.38 2dhfB1 GLN 12 HG3 -0.00 0.06 0.01 -0.04 2.39 2.42 2dhfB1 GLN 12 HE21 -0.02 0.04 -0.07 -0.04 6.97 6.87 2dhfB1 GLN 12 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.59 2dhfB1 ASN 13 H 0.14 0.01 -0.12 -0.55 8.53 8.02 2dhfB1 ASN 13 HA 0.09 0.24 0.64 -0.75 4.76 4.97 2dhfB1 ASN 13 HB2 0.14 0.05 0.18 -0.04 2.88 3.20 2dhfB1 ASN 13 HB3 0.09 0.02 0.05 -0.04 2.79 2.91 2dhfB1 ASN 13 HD21 0.25 0.64 0.25 -0.04 7.03 8.12 2dhfB1 ASN 13 HD22 0.24 -0.01 0.09 -0.04 7.74 8.01 2dhfB1 MET 14 H 0.15 0.51 -0.67 -0.55 8.47 7.92 2dhfB1 MET 14 HA 0.19 0.13 0.26 -0.75 4.52 4.34 2dhfB1 MET 14 HB2 0.28 0.11 0.10 -0.04 2.15 2.60 2dhfB1 MET 14 HB3 0.27 0.02 0.20 -0.04 2.03 2.48 2dhfB1 MET 14 HG2 0.10 -0.03 -0.42 -0.04 2.63 2.24 2dhfB1 MET 14 HG3 0.09 -0.02 -0.12 -0.04 2.56 2.48 2dhfB1 MET 14 HE3 0.05 0.03 -0.01 -0.04 2.10 2.13 2dhfB1 GLY 15 H 0.30 -0.05 -0.36 -0.55 8.43 7.77 2dhfB1 GLY 15 HA2 -0.12 0.25 0.78 -0.51 4.01 4.41 2dhfB1 GLY 15 HA3 0.10 0.02 0.24 -0.51 4.01 3.86 2dhfB1 ILE 16 H -0.12 0.79 0.43 -0.55 8.25 8.81 2dhfB1 ILE 16 HA 0.13 0.25 0.94 -0.75 4.18 4.74 2dhfB1 ILE 16 HB 0.19 0.06 0.17 -0.04 1.89 2.26 2dhfB1 ILE 16 HG12 0.06 -0.02 -0.32 -0.04 1.49 1.17 2dhfB1 ILE 16 HG13 0.06 -0.02 -0.22 -0.04 1.21 0.99 2dhfB1 ILE 16 HG23 0.29 0.04 -0.23 -0.04 0.93 0.99 2dhfB1 ILE 16 HD13 0.38 -0.04 -0.14 -0.04 0.88 1.04 2dhfB1 GLY 17 H -0.21 0.16 0.28 -0.55 8.43 8.12 2dhfB1 GLY 17 HA2 -0.28 0.36 0.72 -0.51 4.01 4.29 2dhfB1 GLY 17 HA3 -0.16 -0.07 0.26 -0.51 4.01 3.54 2dhfB1 LYS 18 H -0.20 1.11 0.16 -0.55 8.42 8.94 2dhfB1 LYS 18 HA -0.10 -0.09 0.86 -0.75 4.32 4.23 2dhfB1 LYS 18 HB2 -0.09 0.13 0.09 -0.04 1.87 1.96 2dhfB1 LYS 18 HB3 -0.13 0.12 -0.01 -0.04 1.79 1.74 2dhfB1 LYS 18 HG2 -0.03 0.07 -0.05 -0.04 1.46 1.41 2dhfB1 LYS 18 HG3 -0.05 0.00 -0.24 -0.04 1.46 1.14 2dhfB1 LYS 18 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.49 2dhfB1 LYS 18 HD3 0.01 0.01 -0.10 -0.04 1.68 1.56 2dhfB1 LYS 18 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 2dhfB1 LYS 18 HE3 -0.03 -0.20 0.06 -0.04 2.99 2.78 2dhfB1 ASN 19 H -0.06 0.08 0.07 -0.55 8.53 8.07 2dhfB1 ASN 19 HA -0.04 -0.01 0.31 -0.75 4.76 4.27 2dhfB1 ASN 19 HB2 -0.05 0.16 0.11 -0.04 2.88 3.06 2dhfB1 ASN 19 HB3 -0.03 0.02 0.10 -0.04 2.79 2.83 2dhfB1 ASN 19 HD21 -0.02 -0.00 -0.09 -0.04 7.03 6.88 2dhfB1 ASN 19 HD22 -0.03 0.09 -0.12 -0.04 7.74 7.64 2dhfB1 GLY 20 H -0.06 -0.05 -0.18 -0.55 8.43 7.60 2dhfB1 GLY 20 HA2 -0.05 -0.09 0.23 -0.51 4.01 3.58 2dhfB1 GLY 20 HA3 -0.03 0.05 0.32 -0.51 4.01 3.83 2dhfB1 ASP 21 H -0.12 0.05 -0.24 -0.55 8.40 7.54 2dhfB1 ASP 21 HA -0.13 0.13 0.53 -0.75 4.63 4.40 2dhfB1 ASP 21 HB2 -0.10 0.11 -0.22 -0.04 2.71 2.46 2dhfB1 ASP 21 HB3 -0.14 0.08 -0.08 -0.04 2.70 2.52 2dhfB1 LEU 22 H -0.27 0.16 0.15 -0.55 8.37 7.86 2dhfB1 LEU 22 HA -0.67 0.15 0.44 -0.75 4.35 3.51 2dhfB1 LEU 22 HB2 -0.61 0.11 0.07 -0.04 1.64 1.17 2dhfB1 LEU 22 HB3 -1.65 -0.07 0.02 -0.04 1.64 -0.11 2dhfB1 LEU 22 HG -0.24 -0.00 0.06 -0.04 1.64 1.42 2dhfB1 LEU 22 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 2dhfB1 LEU 22 HD23 -0.34 0.02 0.02 -0.04 0.89 0.55 2dhfB1 PRO 23 HA -0.26 0.13 0.43 -0.51 4.44 4.23 2dhfB1 PRO 23 HB2 0.05 -0.02 -0.20 -0.04 2.28 2.08 2dhfB1 PRO 23 HB3 -0.10 0.09 -0.14 -0.04 2.02 1.83 2dhfB1 PRO 23 HG2 -0.56 0.05 -0.14 -0.04 2.03 1.34 2dhfB1 PRO 23 HG3 -0.21 -0.12 -0.36 -0.04 2.03 1.30 2dhfB1 PRO 23 HD2 -2.01 0.14 0.05 -0.04 3.68 1.82 2dhfB1 PRO 23 HD3 -0.62 0.13 -0.27 -0.04 3.65 2.84 2dhfB1 TRP 24 H -1.36 0.03 -0.24 -0.55 7.97 5.86 2dhfB1 TRP 24 HA -0.80 0.17 0.77 -0.75 4.62 4.00 2dhfB1 TRP 24 HB2 -0.47 0.16 0.06 -0.04 3.23 2.94 2dhfB1 TRP 24 HB3 -1.38 -0.06 -0.02 -0.04 3.23 1.73 2dhfB1 TRP 24 HD1 -0.30 0.27 -0.12 -0.04 7.22 7.02 2dhfB1 TRP 24 HE1 -0.37 -0.04 -0.07 -0.04 10.20 9.67 2dhfB1 TRP 24 HE3 -0.55 -0.00 -0.19 -0.04 7.59 6.81 2dhfB1 TRP 24 HZ2 -0.17 0.01 -0.06 -0.04 7.44 7.17 2dhfB1 TRP 24 HZ3 -0.05 -0.03 -0.06 -0.04 7.13 6.94 2dhfB1 TRP 24 HH2 -0.08 0.28 -0.07 -0.04 7.19 7.29 2dhfB1 PRO 25 HA -0.01 0.14 0.49 -0.51 4.44 4.55 2dhfB1 PRO 25 HB2 0.06 0.05 0.00 -0.04 2.28 2.35 2dhfB1 PRO 25 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 2dhfB1 PRO 25 HG2 0.10 0.01 -0.06 -0.04 2.03 2.03 2dhfB1 PRO 25 HG3 0.12 0.06 0.04 -0.04 2.03 2.21 2dhfB1 PRO 25 HD2 0.08 0.04 0.13 -0.04 3.68 3.89 2dhfB1 PRO 25 HD3 0.05 0.16 0.17 -0.04 3.65 3.99 2dhfB1 PRO 26 HA 0.08 -0.02 0.59 -0.51 4.44 4.58 2dhfB1 PRO 26 HB2 0.26 -0.01 -0.06 -0.04 2.28 2.42 2dhfB1 PRO 26 HB3 0.35 0.08 -0.01 -0.04 2.02 2.40 2dhfB1 PRO 26 HG2 0.08 0.03 0.08 -0.04 2.03 2.17 2dhfB1 PRO 26 HG3 0.07 0.11 0.06 -0.04 2.03 2.22 2dhfB1 PRO 26 HD2 0.05 0.08 0.17 -0.04 3.68 3.94 2dhfB1 PRO 26 HD3 0.02 0.16 0.22 -0.04 3.65 4.01 2dhfB1 LEU 27 H -0.04 0.25 0.11 -0.55 8.37 8.15 2dhfB1 LEU 27 HA 0.02 0.05 0.63 -0.75 4.35 4.30 2dhfB1 LEU 27 HB2 -0.30 -0.03 0.18 -0.04 1.64 1.44 2dhfB1 LEU 27 HB3 -0.21 -0.03 0.05 -0.04 1.64 1.40 2dhfB1 LEU 27 HG -0.01 0.23 0.00 -0.04 1.64 1.82 2dhfB1 LEU 27 HD13 -0.58 0.00 -0.09 -0.04 0.93 0.21 2dhfB1 LEU 27 HD23 0.00 0.02 -0.26 -0.04 0.89 0.61 2dhfB1 ARG 28 H 0.09 0.36 0.13 -0.55 8.46 8.49 2dhfB1 ARG 28 HA 0.22 0.11 0.33 -0.75 4.34 4.25 2dhfB1 ARG 28 HB2 0.10 0.09 0.08 -0.04 1.90 2.13 2dhfB1 ARG 28 HB3 0.09 -0.03 0.13 -0.04 1.80 1.94 2dhfB1 ARG 28 HG2 0.10 -0.00 -0.65 -0.04 1.67 1.08 2dhfB1 ARG 28 HG3 0.08 0.05 -0.03 -0.04 1.67 1.73 2dhfB1 ARG 28 HD2 0.06 0.03 -0.01 -0.04 3.22 3.26 2dhfB1 ARG 28 HD3 0.07 -0.05 -0.04 -0.04 3.22 3.16 2dhfB1 ASN 29 H 0.11 0.04 -0.28 -0.55 8.53 7.86 2dhfB1 ASN 29 HA 0.15 0.21 0.65 -0.75 4.76 5.01 2dhfB1 ASN 29 HB2 0.22 -0.00 -0.02 -0.04 2.88 3.03 2dhfB1 ASN 29 HB3 0.19 0.07 0.07 -0.04 2.79 3.08 2dhfB1 ASN 29 HD21 0.08 0.03 0.02 -0.04 7.03 7.11 2dhfB1 ASN 29 HD22 0.12 0.02 -0.00 -0.04 7.74 7.84 2dhfB1 GLU 30 H 0.01 0.13 -0.29 -0.55 8.60 7.90 2dhfB1 GLU 30 HA 0.22 0.14 0.63 -0.75 4.29 4.53 2dhfB1 GLU 30 HB2 -0.56 -0.03 -0.00 -0.04 2.09 1.46 2dhfB1 GLU 30 HB3 -0.35 0.05 0.11 -0.04 1.99 1.76 2dhfB1 GLU 30 HG2 -0.21 0.02 -0.04 -0.04 2.34 2.06 2dhfB1 GLU 30 HG3 -0.56 0.00 -0.06 -0.04 2.34 1.68 2dhfB1 PHE 31 H 0.08 0.59 -0.02 -0.55 8.34 8.44 2dhfB1 PHE 31 HA 0.07 0.07 0.37 -0.75 4.62 4.37 2dhfB1 PHE 31 HB2 0.02 0.04 0.02 -0.04 3.15 3.19 2dhfB1 PHE 31 HB3 0.01 0.05 -0.04 -0.04 3.06 3.04 2dhfB1 PHE 31 HD2 -0.10 -0.02 -0.10 -0.04 7.28 7.02 2dhfB1 PHE 31 HE2 -0.17 0.01 -0.05 -0.04 7.38 7.13 2dhfB1 PHE 31 HZ -0.15 0.03 -0.02 -0.04 7.32 7.14 2dhfB1 ARG 32 H 0.22 0.06 -0.71 -0.55 8.46 7.47 2dhfB1 ARG 32 HA 0.12 0.11 0.54 -0.75 4.34 4.35 2dhfB1 ARG 32 HB2 0.15 0.07 0.23 -0.04 1.90 2.30 2dhfB1 ARG 32 HB3 0.14 0.07 0.01 -0.04 1.80 1.98 2dhfB1 ARG 32 HG2 0.08 -0.01 0.02 -0.04 1.67 1.71 2dhfB1 ARG 32 HG3 0.07 0.01 0.08 -0.04 1.67 1.79 2dhfB1 ARG 32 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 2dhfB1 ARG 32 HD3 0.10 -0.04 0.01 -0.04 3.22 3.25 2dhfB1 TYR 33 H 0.27 0.22 -0.30 -0.55 8.29 7.94 2dhfB1 TYR 33 HA -0.06 0.07 0.44 -0.75 4.56 4.25 2dhfB1 TYR 33 HB2 -0.07 0.01 0.12 -0.04 3.06 3.08 2dhfB1 TYR 33 HB3 0.08 0.09 0.18 -0.04 2.98 3.29 2dhfB1 TYR 33 HD2 -0.15 0.00 -0.05 -0.04 7.15 6.91 2dhfB1 TYR 33 HE2 -0.08 0.05 -0.08 -0.04 6.85 6.70 2dhfB1 PHE 34 H 0.32 0.47 -0.06 -0.55 8.34 8.51 2dhfB1 PHE 34 HA -0.32 0.07 0.37 -0.75 4.62 3.98 2dhfB1 PHE 34 HB2 0.05 -0.01 -0.00 -0.04 3.15 3.15 2dhfB1 PHE 34 HB3 0.11 -0.01 0.05 -0.04 3.06 3.17 2dhfB1 PHE 34 HD2 0.00 0.03 -0.26 -0.04 7.28 7.01 2dhfB1 PHE 34 HE2 -0.01 0.03 -0.08 -0.04 7.38 7.28 2dhfB1 PHE 34 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.18 2dhfB1 GLN 35 H 0.18 0.23 -0.58 -0.55 8.47 7.75 2dhfB1 GLN 35 HA -0.09 0.07 0.46 -0.75 4.36 4.05 2dhfB1 GLN 35 HB2 0.16 0.01 0.09 -0.04 2.15 2.37 2dhfB1 GLN 35 HB3 0.07 0.06 0.17 -0.04 2.02 2.28 2dhfB1 GLN 35 HG2 -0.04 0.01 -0.32 -0.04 2.40 2.01 2dhfB1 GLN 35 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.34 2dhfB1 GLN 35 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 2dhfB1 GLN 35 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 2dhfB1 ARG 36 H -0.11 0.52 -0.07 -0.55 8.46 8.25 2dhfB1 ARG 36 HA -0.11 0.01 0.33 -0.75 4.34 3.82 2dhfB1 ARG 36 HB2 -0.07 0.18 0.20 -0.04 1.90 2.17 2dhfB1 ARG 36 HB3 -0.19 0.02 0.10 -0.04 1.80 1.68 2dhfB1 ARG 36 HG2 -0.07 -0.00 -0.08 -0.04 1.67 1.49 2dhfB1 ARG 36 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.58 2dhfB1 ARG 36 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2dhfB1 ARG 36 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 2dhfB1 MET 37 H -0.46 0.47 -0.10 -0.55 8.47 7.84 2dhfB1 MET 37 HA -0.31 0.02 0.36 -0.75 4.52 3.82 2dhfB1 MET 37 HB2 -1.01 0.01 0.03 -0.04 2.15 1.13 2dhfB1 MET 37 HB3 -0.83 -0.02 -0.04 -0.04 2.03 1.10 2dhfB1 MET 37 HG2 -0.67 0.04 0.17 -0.04 2.63 2.13 2dhfB1 MET 37 HG3 -1.56 -0.09 -0.03 -0.04 2.56 0.84 2dhfB1 MET 37 HE3 -0.14 0.01 -0.05 -0.04 2.10 1.87 2dhfB1 THR 38 H -0.84 0.41 -0.41 -0.55 8.28 6.90 2dhfB1 THR 38 HA -1.80 0.07 0.55 -0.75 4.39 2.46 2dhfB1 THR 38 HB -0.88 -0.10 -0.05 -0.04 4.32 3.24 2dhfB1 THR 38 HG23 -1.79 -0.00 -0.03 -0.04 1.22 -0.64 2dhfB1 THR 39 H -0.33 0.45 -0.19 -0.55 8.28 7.67 2dhfB1 THR 39 HA -0.09 0.13 0.74 -0.75 4.39 4.42 2dhfB1 THR 39 HB -0.09 -0.05 0.05 -0.04 4.32 4.19 2dhfB1 THR 39 HG23 -0.03 -0.02 0.04 -0.04 1.22 1.17 2dhfB1 THR 40 H -0.12 0.48 -0.12 -0.55 8.28 7.97 2dhfB1 THR 40 HA -0.01 0.00 0.57 -0.75 4.39 4.20 2dhfB1 THR 40 HB -0.01 -0.02 0.02 -0.04 4.32 4.27 2dhfB1 THR 40 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.02 2dhfB1 SER 41 H 0.02 0.19 0.23 -0.55 8.46 8.35 2dhfB1 SER 41 HA 0.06 0.09 0.80 -0.75 4.49 4.69 2dhfB1 SER 41 HB2 0.03 0.03 -0.04 -0.04 3.95 3.93 2dhfB1 SER 41 HB3 0.02 0.05 0.10 -0.04 3.93 4.06 2dhfB1 SER 42 H 0.03 0.14 0.11 -0.55 8.46 8.20 2dhfB1 SER 42 HA 0.02 0.06 0.35 -0.75 4.49 4.17 2dhfB1 SER 42 HB2 0.02 -0.00 -0.00 -0.04 3.95 3.92 2dhfB1 SER 42 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 2dhfB1 VAL 43 H 0.02 0.04 -0.14 -0.55 8.24 7.60 2dhfB1 VAL 43 HA 0.01 0.15 0.92 -0.75 4.13 4.46 2dhfB1 VAL 43 HB 0.01 0.00 -0.21 -0.04 2.12 1.88 2dhfB1 VAL 43 HG13 0.00 0.08 -0.06 -0.04 0.97 0.96 2dhfB1 VAL 43 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.82 2dhfB1 GLU 44 H 0.01 0.13 0.15 -0.55 8.60 8.34 2dhfB1 GLU 44 HA 0.01 0.13 0.53 -0.75 4.29 4.21 2dhfB1 GLU 44 HB2 0.00 0.01 0.01 -0.04 2.09 2.08 2dhfB1 GLU 44 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 2dhfB1 GLU 44 HG2 0.01 0.04 0.04 -0.04 2.34 2.38 2dhfB1 GLU 44 HG3 0.00 -0.01 0.10 -0.04 2.34 2.40 2dhfB1 GLY 45 H 0.01 0.18 0.21 -0.55 8.43 8.28 2dhfB1 GLY 45 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 2dhfB1 GLY 45 HA3 0.00 0.08 0.55 -0.51 4.01 4.14 2dhfB1 LYS 46 H 0.01 0.21 -0.35 -0.55 8.42 7.73 2dhfB1 LYS 46 HA 0.00 0.33 0.69 -0.75 4.32 4.59 2dhfB1 LYS 46 HB2 0.01 -0.13 -0.22 -0.04 1.87 1.48 2dhfB1 LYS 46 HB3 0.00 -0.05 -0.27 -0.04 1.79 1.43 2dhfB1 LYS 46 HG2 0.00 0.15 -0.36 -0.04 1.46 1.21 2dhfB1 LYS 46 HG3 0.00 -0.03 -0.46 -0.04 1.46 0.93 2dhfB1 LYS 46 HD2 -0.00 -0.06 -0.16 -0.04 1.69 1.43 2dhfB1 LYS 46 HD3 0.00 -0.13 -0.25 -0.04 1.68 1.27 2dhfB1 LYS 46 HE2 -0.01 -0.07 -0.52 -0.04 2.99 2.36 2dhfB1 LYS 46 HE3 -0.00 -0.07 -0.21 -0.04 2.99 2.66 2dhfB1 GLN 47 H 0.01 0.67 0.39 -0.55 8.47 8.99 2dhfB1 GLN 47 HA 0.02 0.21 0.89 -0.75 4.36 4.72 2dhfB1 GLN 47 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 2dhfB1 GLN 47 HB3 0.02 0.11 0.10 -0.04 2.02 2.20 2dhfB1 GLN 47 HG2 0.01 0.29 0.13 -0.04 2.40 2.79 2dhfB1 GLN 47 HG3 0.01 -0.00 -0.05 -0.04 2.39 2.30 2dhfB1 GLN 47 HE21 -0.01 -0.07 -0.07 -0.04 6.97 6.78 2dhfB1 GLN 47 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2dhfB1 ASN 48 H 0.05 0.32 0.26 -0.55 8.53 8.61 2dhfB1 ASN 48 HA 0.08 -0.01 0.87 -0.75 4.76 4.94 2dhfB1 ASN 48 HB2 0.10 0.15 0.14 -0.04 2.88 3.23 2dhfB1 ASN 48 HB3 0.37 0.03 0.01 -0.04 2.79 3.15 2dhfB1 ASN 48 HD21 0.20 0.58 -0.48 -0.04 7.03 7.29 2dhfB1 ASN 48 HD22 0.16 0.33 -0.55 -0.04 7.74 7.63 2dhfB1 LEU 49 H 0.10 1.07 0.48 -0.55 8.37 9.47 2dhfB1 LEU 49 HA 0.09 0.18 0.98 -0.75 4.35 4.84 2dhfB1 LEU 49 HB2 -0.00 0.01 -0.08 -0.04 1.64 1.53 2dhfB1 LEU 49 HB3 0.01 0.02 0.13 -0.04 1.64 1.76 2dhfB1 LEU 49 HG 0.05 -0.07 -0.55 -0.04 1.64 1.04 2dhfB1 LEU 49 HD13 0.04 0.05 -0.15 -0.04 0.93 0.83 2dhfB1 LEU 49 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.59 2dhfB1 VAL 50 H 0.13 0.73 0.38 -0.55 8.24 8.94 2dhfB1 VAL 50 HA 0.19 0.35 1.04 -0.75 4.13 4.95 2dhfB1 VAL 50 HB 0.16 -0.06 0.04 -0.04 2.12 2.21 2dhfB1 VAL 50 HG13 0.04 0.02 -0.19 -0.04 0.97 0.80 2dhfB1 VAL 50 HG23 0.15 -0.00 0.03 -0.04 0.95 1.09 2dhfB1 ILE 51 H 0.13 0.58 0.35 -0.55 8.25 8.76 2dhfB1 ILE 51 HA 0.07 0.28 0.89 -0.75 4.18 4.66 2dhfB1 ILE 51 HB 0.06 -0.00 0.10 -0.04 1.89 2.01 2dhfB1 ILE 51 HG12 0.01 -0.02 -0.16 -0.04 1.49 1.28 2dhfB1 ILE 51 HG13 0.04 0.05 -0.28 -0.04 1.21 0.98 2dhfB1 ILE 51 HG23 0.01 -0.05 -0.26 -0.04 0.93 0.59 2dhfB1 ILE 51 HD13 -0.02 -0.00 -0.16 -0.04 0.88 0.65 2dhfB1 MET 52 H 0.06 0.63 0.40 -0.55 8.47 9.01 2dhfB1 MET 52 HA 0.02 0.20 0.86 -0.75 4.52 4.85 2dhfB1 MET 52 HB2 0.08 -0.08 -0.02 -0.04 2.15 2.10 2dhfB1 MET 52 HB3 0.12 0.02 -0.20 -0.04 2.03 1.93 2dhfB1 MET 52 HG2 0.16 0.11 0.04 -0.04 2.63 2.90 2dhfB1 MET 52 HG3 0.17 0.03 -0.11 -0.04 2.56 2.61 2dhfB1 MET 52 HE3 0.25 -0.00 -0.10 -0.04 2.10 2.20 2dhfB1 GLY 53 H -0.01 0.68 0.63 -0.55 8.43 9.18 2dhfB1 GLY 53 HA2 0.01 0.18 0.59 -0.51 4.01 4.28 2dhfB1 GLY 53 HA3 0.01 -0.18 0.49 -0.51 4.01 3.81 2dhfB1 LYS 54 H 0.05 0.16 0.28 -0.55 8.42 8.35 2dhfB1 LYS 54 HA 0.09 0.18 0.45 -0.75 4.32 4.29 2dhfB1 LYS 54 HB2 0.06 0.12 0.17 -0.04 1.87 2.18 2dhfB1 LYS 54 HB3 0.10 -0.09 0.22 -0.04 1.79 1.99 2dhfB1 LYS 54 HG2 0.43 0.02 -0.10 -0.04 1.46 1.77 2dhfB1 LYS 54 HG3 0.19 0.07 0.04 -0.04 1.46 1.72 2dhfB1 LYS 54 HD2 0.18 0.05 0.02 -0.04 1.69 1.90 2dhfB1 LYS 54 HD3 0.10 -0.08 0.07 -0.04 1.68 1.72 2dhfB1 LYS 54 HE2 0.15 -0.05 -0.04 -0.04 2.99 3.01 2dhfB1 LYS 54 HE3 0.12 0.07 -0.03 -0.04 2.99 3.11 2dhfB1 LYS 55 H 0.09 0.02 0.04 -0.55 8.42 8.02 2dhfB1 LYS 55 HA 0.18 0.14 0.34 -0.75 4.32 4.22 2dhfB1 LYS 55 HB2 0.04 -0.10 0.03 -0.04 1.87 1.80 2dhfB1 LYS 55 HB3 0.05 0.08 0.03 -0.04 1.79 1.91 2dhfB1 LYS 55 HG2 0.08 0.03 0.08 -0.04 1.46 1.60 2dhfB1 LYS 55 HG3 0.05 -0.08 0.10 -0.04 1.46 1.48 2dhfB1 LYS 55 HD2 0.03 0.05 0.02 -0.04 1.69 1.75 2dhfB1 LYS 55 HD3 0.03 0.05 0.03 -0.04 1.68 1.75 2dhfB1 LYS 55 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2dhfB1 LYS 55 HE3 0.01 -0.06 0.02 -0.04 2.99 2.91 2dhfB1 THR 56 H 0.06 -0.06 -0.47 -0.55 8.28 7.25 2dhfB1 THR 56 HA 0.00 0.08 0.32 -0.75 4.39 4.05 2dhfB1 THR 56 HB 0.05 0.10 -0.11 -0.04 4.32 4.31 2dhfB1 THR 56 HG23 0.01 0.07 -0.17 -0.04 1.22 1.10 2dhfB1 TRP 57 H 0.17 0.36 -0.19 -0.55 7.97 7.77 2dhfB1 TRP 57 HA -0.15 0.02 0.25 -0.75 4.62 3.99 2dhfB1 TRP 57 HB2 -0.18 0.00 0.05 -0.04 3.23 3.06 2dhfB1 TRP 57 HB3 -0.33 0.05 0.18 -0.04 3.23 3.09 2dhfB1 TRP 57 HD1 -2.11 -0.05 -0.11 -0.04 7.22 4.91 2dhfB1 TRP 57 HE1 -0.53 -0.00 -0.12 -0.04 10.20 9.50 2dhfB1 TRP 57 HE3 -0.11 -0.01 -0.07 -0.04 7.59 7.36 2dhfB1 TRP 57 HZ2 -0.15 0.46 -0.20 -0.04 7.44 7.51 2dhfB1 TRP 57 HZ3 -0.09 -0.06 -0.05 -0.04 7.13 6.89 2dhfB1 TRP 57 HH2 -0.15 0.10 -0.40 -0.04 7.19 6.71 2dhfB1 PHE 58 H 0.07 0.35 -0.29 -0.55 8.34 7.91 2dhfB1 PHE 58 HA -0.20 0.07 0.44 -0.75 4.62 4.19 2dhfB1 PHE 58 HB2 0.06 -0.02 0.07 -0.04 3.15 3.22 2dhfB1 PHE 58 HB3 -0.00 -0.02 0.00 -0.04 3.06 3.00 2dhfB1 PHE 58 HD2 0.07 0.02 -0.00 -0.04 7.28 7.32 2dhfB1 PHE 58 HE2 0.16 -0.02 -0.01 -0.04 7.38 7.46 2dhfB1 PHE 58 HZ 0.20 -0.05 0.00 -0.04 7.32 7.43 2dhfB1 SER 59 H 0.03 0.43 -0.04 -0.55 8.46 8.32 2dhfB1 SER 59 HA -0.03 0.08 0.52 -0.75 4.49 4.30 2dhfB1 SER 59 HB2 -0.07 0.05 0.06 -0.04 3.95 3.94 2dhfB1 SER 59 HB3 -0.03 -0.14 0.03 -0.04 3.93 3.76 2dhfB1 ILE 60 H -0.24 0.41 -0.56 -0.55 8.25 7.31 2dhfB1 ILE 60 HA -0.20 0.03 0.59 -0.75 4.18 3.84 2dhfB1 ILE 60 HB -0.49 0.16 0.01 -0.04 1.89 1.54 2dhfB1 ILE 60 HG12 -0.20 -0.05 -0.04 -0.04 1.49 1.17 2dhfB1 ILE 60 HG13 -0.18 -0.01 -0.13 -0.04 1.21 0.86 2dhfB1 ILE 60 HG23 -0.29 -0.01 -0.31 -0.04 0.93 0.27 2dhfB1 ILE 60 HD13 -0.14 -0.03 -0.08 -0.04 0.88 0.59 2dhfB1 PRO 61 HA -0.12 0.07 0.36 -0.51 4.44 4.24 2dhfB1 PRO 61 HB2 -0.16 -0.08 0.10 -0.04 2.28 2.11 2dhfB1 PRO 61 HB3 -0.12 0.04 0.07 -0.04 2.02 1.97 2dhfB1 PRO 61 HG2 -0.23 0.00 0.09 -0.04 2.03 1.85 2dhfB1 PRO 61 HG3 -0.16 0.08 0.11 -0.04 2.03 2.01 2dhfB1 PRO 61 HD2 -0.24 0.08 0.15 -0.04 3.68 3.63 2dhfB1 PRO 61 HD3 -0.20 0.24 0.30 -0.04 3.65 3.95 2dhfB1 GLU 62 H -0.11 0.20 0.23 -0.55 8.60 8.37 2dhfB1 GLU 62 HA -0.21 0.12 0.19 -0.75 4.29 3.64 2dhfB1 GLU 62 HB2 -0.05 0.06 0.18 -0.04 2.09 2.25 2dhfB1 GLU 62 HB3 -0.06 -0.05 0.15 -0.04 1.99 1.99 2dhfB1 GLU 62 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.28 2dhfB1 GLU 62 HG3 -0.03 0.04 0.19 -0.04 2.34 2.50 2dhfB1 LYS 63 H -0.14 0.94 0.11 -0.55 8.42 8.78 2dhfB1 LYS 63 HA -0.07 0.22 0.81 -0.75 4.32 4.52 2dhfB1 LYS 63 HB2 -0.05 0.01 0.10 -0.04 1.87 1.88 2dhfB1 LYS 63 HB3 -0.07 -0.08 -0.22 -0.04 1.79 1.38 2dhfB1 LYS 63 HG2 -0.07 0.01 -0.01 -0.04 1.46 1.35 2dhfB1 LYS 63 HG3 -0.06 -0.05 -0.06 -0.04 1.46 1.25 2dhfB1 LYS 63 HD2 -0.12 0.16 -0.22 -0.04 1.69 1.47 2dhfB1 LYS 63 HD3 -0.11 -0.01 -0.35 -0.04 1.68 1.16 2dhfB1 LYS 63 HE2 -0.08 -0.03 -0.10 -0.04 2.99 2.74 2dhfB1 LYS 63 HE3 -0.11 -0.04 -0.09 -0.04 2.99 2.71 2dhfB1 ASN 64 H -0.17 0.41 0.28 -0.55 8.53 8.51 2dhfB1 ASN 64 HA -0.11 0.12 0.63 -0.75 4.76 4.64 2dhfB1 ASN 64 HB2 -0.20 0.20 0.11 -0.04 2.88 2.95 2dhfB1 ASN 64 HB3 -0.19 -0.05 0.15 -0.04 2.79 2.67 2dhfB1 ASN 64 HD21 -0.26 -0.05 0.00 -0.04 7.03 6.69 2dhfB1 ASN 64 HD22 -0.29 0.00 0.04 -0.04 7.74 7.45 2dhfB1 ARG 65 H -0.16 0.14 -0.25 -0.55 8.46 7.64 2dhfB1 ARG 65 HA -0.35 0.12 0.88 -0.75 4.34 4.23 2dhfB1 ARG 65 HB2 -0.35 0.03 -0.10 -0.04 1.90 1.44 2dhfB1 ARG 65 HB3 -1.01 0.02 -0.10 -0.04 1.80 0.67 2dhfB1 ARG 65 HG2 -0.64 0.02 -0.40 -0.04 1.67 0.61 2dhfB1 ARG 65 HG3 -0.45 -0.12 -0.46 -0.04 1.67 0.60 2dhfB1 ARG 65 HD2 -2.70 -0.11 -0.09 -0.04 3.22 0.28 2dhfB1 ARG 65 HD3 -1.00 0.37 0.02 -0.04 3.22 2.57 2dhfB1 PRO 66 HA -0.15 0.04 0.29 -0.51 4.44 4.11 2dhfB1 PRO 66 HB2 0.20 -0.00 -0.04 -0.04 2.28 2.40 2dhfB1 PRO 66 HB3 0.42 0.08 -0.04 -0.04 2.02 2.43 2dhfB1 PRO 66 HG2 0.08 -0.00 -0.22 -0.04 2.03 1.85 2dhfB1 PRO 66 HG3 -0.06 0.13 0.06 -0.04 2.03 2.12 2dhfB1 PRO 66 HD2 0.02 0.07 0.26 -0.04 3.68 3.98 2dhfB1 PRO 66 HD3 0.08 0.10 0.16 -0.04 3.65 3.94 2dhfB1 LEU 67 H 0.09 0.05 0.03 -0.55 8.37 7.99 2dhfB1 LEU 67 HA -0.00 0.03 0.31 -0.75 4.35 3.94 2dhfB1 LEU 67 HB2 0.10 -0.04 0.06 -0.04 1.64 1.72 2dhfB1 LEU 67 HB3 0.07 0.08 -0.04 -0.04 1.64 1.71 2dhfB1 LEU 67 HG 0.06 -0.08 0.05 -0.04 1.64 1.62 2dhfB1 LEU 67 HD13 0.23 -0.01 -0.06 -0.04 0.93 1.05 2dhfB1 LEU 67 HD23 -0.03 0.08 0.00 -0.04 0.89 0.90 2dhfB1 LYS 68 H 0.00 0.09 0.17 -0.55 8.42 8.12 2dhfB1 LYS 68 HA 0.05 0.02 0.37 -0.75 4.32 4.00 2dhfB1 LYS 68 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.95 2dhfB1 LYS 68 HB3 0.01 0.00 -0.07 -0.04 1.79 1.69 2dhfB1 LYS 68 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 2dhfB1 LYS 68 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 2dhfB1 LYS 68 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 2dhfB1 LYS 68 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2dhfB1 LYS 68 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2dhfB1 LYS 68 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2dhfB1 GLY 69 H 0.05 0.12 0.19 -0.55 8.43 8.24 2dhfB1 GLY 69 HA2 0.02 -0.04 0.36 -0.51 4.01 3.83 2dhfB1 GLY 69 HA3 0.01 0.08 0.47 -0.51 4.01 4.05 2dhfB1 ARG 70 H 0.07 0.31 -0.15 -0.55 8.46 8.14 2dhfB1 ARG 70 HA 0.04 0.28 1.07 -0.75 4.34 4.97 2dhfB1 ARG 70 HB2 0.09 -0.02 -0.18 -0.04 1.90 1.75 2dhfB1 ARG 70 HB3 0.08 -0.00 -0.01 -0.04 1.80 1.82 2dhfB1 ARG 70 HG2 -0.05 -0.05 -0.26 -0.04 1.67 1.26 2dhfB1 ARG 70 HG3 -0.02 0.15 -0.21 -0.04 1.67 1.55 2dhfB1 ARG 70 HD2 -0.01 0.14 -0.42 -0.04 3.22 2.88 2dhfB1 ARG 70 HD3 0.03 0.07 -0.47 -0.04 3.22 2.81 2dhfB1 ILE 71 H 0.07 0.57 0.31 -0.55 8.25 8.65 2dhfB1 ILE 71 HA -0.25 0.05 0.61 -0.75 4.18 3.84 2dhfB1 ILE 71 HB 0.05 0.04 0.13 -0.04 1.89 2.07 2dhfB1 ILE 71 HG12 -0.12 -0.02 -0.04 -0.04 1.49 1.27 2dhfB1 ILE 71 HG13 -0.12 -0.01 -0.16 -0.04 1.21 0.88 2dhfB1 ILE 71 HG23 0.24 -0.01 -0.16 -0.04 0.93 0.95 2dhfB1 ILE 71 HD13 0.00 0.02 -0.15 -0.04 0.88 0.72 2dhfB1 ASN 72 H 1.22 0.17 0.23 -0.55 8.53 9.60 2dhfB1 ASN 72 HA 0.23 0.21 0.82 -0.75 4.76 5.27 2dhfB1 ASN 72 HB2 0.12 -0.03 0.25 -0.04 2.88 3.18 2dhfB1 ASN 72 HB3 0.32 -0.01 0.03 -0.04 2.79 3.09 2dhfB1 ASN 72 HD21 0.21 0.44 -0.17 -0.04 7.03 7.48 2dhfB1 ASN 72 HD22 0.44 0.02 -0.02 -0.04 7.74 8.14 2dhfB1 LEU 73 H 0.14 0.75 0.44 -0.55 8.37 9.15 2dhfB1 LEU 73 HA 0.07 0.19 0.92 -0.75 4.35 4.77 2dhfB1 LEU 73 HB2 0.14 0.03 -0.31 -0.04 1.64 1.47 2dhfB1 LEU 73 HB3 0.06 0.01 0.01 -0.04 1.64 1.68 2dhfB1 LEU 73 HG 0.14 -0.03 -0.22 -0.04 1.64 1.49 2dhfB1 LEU 73 HD13 -0.11 0.01 -0.19 -0.04 0.93 0.59 2dhfB1 LEU 73 HD23 0.01 -0.02 -0.41 -0.04 0.89 0.42 2dhfB1 VAL 74 H -0.08 0.63 0.30 -0.55 8.24 8.53 2dhfB1 VAL 74 HA -0.07 0.27 0.93 -0.75 4.13 4.51 2dhfB1 VAL 74 HB -0.27 0.00 0.11 -0.04 2.12 1.92 2dhfB1 VAL 74 HG13 -0.25 0.00 -0.13 -0.04 0.97 0.55 2dhfB1 VAL 74 HG23 -0.70 0.04 -0.13 -0.04 0.95 0.12 2dhfB1 LEU 75 H -0.02 0.52 0.21 -0.55 8.37 8.53 2dhfB1 LEU 75 HA -0.02 0.18 0.54 -0.75 4.35 4.29 2dhfB1 LEU 75 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.59 2dhfB1 LEU 75 HB3 -0.00 -0.05 -0.16 -0.04 1.64 1.39 2dhfB1 LEU 75 HG -0.00 0.08 -0.27 -0.04 1.64 1.42 2dhfB1 LEU 75 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.64 2dhfB1 LEU 75 HD23 -0.01 0.01 -0.47 -0.04 0.89 0.38 2dhfB1 SER 76 H -0.02 0.92 0.27 -0.55 8.46 9.09 2dhfB1 SER 76 HA 0.00 -0.02 0.73 -0.75 4.49 4.45 2dhfB1 SER 76 HB2 -0.01 0.05 -0.12 -0.04 3.95 3.82 2dhfB1 SER 76 HB3 -0.02 0.16 -0.03 -0.04 3.93 4.00 2dhfB1 ARG 77 H 0.01 0.06 0.15 -0.55 8.46 8.13 2dhfB1 ARG 77 HA 0.00 0.13 0.49 -0.75 4.34 4.21 2dhfB1 ARG 77 HB2 0.01 -0.05 0.16 -0.04 1.90 1.97 2dhfB1 ARG 77 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 2dhfB1 ARG 77 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.61 2dhfB1 ARG 77 HG3 0.01 0.06 0.10 -0.04 1.67 1.80 2dhfB1 ARG 77 HD2 0.01 0.06 0.07 -0.04 3.22 3.31 2dhfB1 ARG 77 HD3 0.01 -0.06 0.06 -0.04 3.22 3.19 2dhfB1 GLU 78 H 0.01 -0.17 -0.07 -0.55 8.60 7.82 2dhfB1 GLU 78 HA 0.00 0.29 0.93 -0.75 4.29 4.77 2dhfB1 LEU 79 H 0.01 -0.15 -0.00 -0.55 8.37 7.68 2dhfB1 LEU 79 HA 0.01 -0.07 0.32 -0.75 4.35 3.85 2dhfB1 LEU 79 HB2 -0.01 -0.11 -0.01 -0.04 1.64 1.47 2dhfB1 LEU 79 HB3 -0.02 0.24 -0.20 -0.04 1.64 1.62 2dhfB1 LEU 79 HG 0.05 -0.13 0.04 -0.04 1.64 1.57 2dhfB1 LEU 79 HD13 -0.03 0.08 0.00 -0.04 0.93 0.93 2dhfB1 LEU 79 HD23 0.06 -0.00 0.05 -0.04 0.89 0.96 2dhfB1 LYS 80 H 0.00 -0.04 0.16 -0.55 8.42 7.99 2dhfB1 LYS 80 HA -0.01 0.11 0.44 -0.75 4.32 4.11 2dhfB1 LYS 80 HB2 -0.00 -0.04 0.17 -0.04 1.87 1.96 2dhfB1 LYS 80 HB3 -0.01 -0.27 0.20 -0.04 1.79 1.67 2dhfB1 LYS 80 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 2dhfB1 LYS 80 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 2dhfB1 LYS 80 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 2dhfB1 LYS 80 HD3 -0.01 -0.02 -0.16 -0.04 1.68 1.45 2dhfB1 LYS 80 HE2 -0.01 -0.03 -0.14 -0.04 2.99 2.77 2dhfB1 LYS 80 HE3 -0.01 0.11 -2.08 -0.04 2.99 0.97 2dhfB1 GLU 81 H -0.01 0.03 0.07 -0.55 8.60 8.15 2dhfB1 GLU 81 HA -0.03 0.26 0.77 -0.75 4.29 4.54 2dhfB1 GLU 81 HB2 -0.02 -0.11 -0.01 -0.04 2.09 1.91 2dhfB1 GLU 81 HB3 -0.04 0.15 0.05 -0.04 1.99 2.10 2dhfB1 GLU 81 HG2 -0.03 0.06 0.07 -0.04 2.34 2.40 2dhfB1 GLU 81 HG3 -0.02 -0.04 -0.09 -0.04 2.34 2.14 2dhfB1 PRO 82 HA -0.17 0.08 0.45 -0.51 4.44 4.29 2dhfB1 PRO 82 HB2 -0.20 0.19 -0.23 -0.04 2.28 1.99 2dhfB1 PRO 82 HB3 -0.13 -0.05 -0.16 -0.04 2.02 1.64 2dhfB1 PRO 82 HG2 -0.10 0.03 0.04 -0.04 2.03 1.96 2dhfB1 PRO 82 HG3 -0.10 0.07 -0.01 -0.04 2.03 1.95 2dhfB1 PRO 82 HD2 -0.05 0.06 0.15 -0.04 3.68 3.79 2dhfB1 PRO 82 HD3 -0.06 0.15 0.12 -0.04 3.65 3.82 2dhfB1 PRO 83 HA -0.01 -0.02 0.33 -0.51 4.44 4.23 2dhfB1 PRO 83 HB2 -0.38 0.13 -0.09 -0.04 2.28 1.90 2dhfB1 PRO 83 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 2dhfB1 PRO 83 HG2 -1.15 0.03 -0.00 -0.04 2.03 0.86 2dhfB1 PRO 83 HG3 -0.47 -0.02 0.03 -0.04 2.03 1.52 2dhfB1 PRO 83 HD2 -0.34 0.07 0.14 -0.04 3.68 3.52 2dhfB1 PRO 83 HD3 -0.17 0.20 0.19 -0.04 3.65 3.83 2dhfB1 GLN 84 H 0.10 0.06 0.13 -0.55 8.47 8.21 2dhfB1 GLN 84 HA 0.01 0.05 0.45 -0.75 4.36 4.11 2dhfB1 GLN 84 HB2 0.07 -0.04 0.15 -0.04 2.15 2.29 2dhfB1 GLN 84 HB3 0.11 0.02 0.09 -0.04 2.02 2.21 2dhfB1 GLN 84 HG2 0.04 0.01 -0.00 -0.04 2.40 2.41 2dhfB1 GLN 84 HG3 0.02 -0.01 0.08 -0.04 2.39 2.45 2dhfB1 GLN 84 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 2dhfB1 GLN 84 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 2dhfB1 GLY 85 H -0.01 0.15 0.22 -0.55 8.43 8.25 2dhfB1 GLY 85 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 2dhfB1 GLY 85 HA3 0.17 0.11 0.42 -0.51 4.01 4.19 2dhfB1 ALA 86 H -0.30 0.55 -0.31 -0.55 8.40 7.80 2dhfB1 ALA 86 HA -0.46 -0.02 0.46 -0.75 4.34 3.56 2dhfB1 ALA 86 HB3 -0.85 -0.01 -0.11 -0.04 1.41 0.40 2dhfB1 HIS 87 H -0.18 0.27 0.28 -0.55 8.41 8.24 2dhfB1 HIS 87 HA -0.22 0.09 0.46 -0.75 4.63 4.20 2dhfB1 HIS 87 HB2 0.15 0.27 0.26 -0.04 3.26 3.91 2dhfB1 HIS 87 HB3 -0.26 -0.03 -0.01 -0.04 3.20 2.85 2dhfB1 HIS 87 HD2 -0.10 -0.01 0.02 -0.04 6.97 6.84 2dhfB1 HIS 87 HE1 0.07 0.25 0.14 -0.04 7.75 8.17 2dhfB1 PHE 88 H 0.10 0.38 0.33 -0.55 8.34 8.59 2dhfB1 PHE 88 HA -0.03 0.20 0.78 -0.75 4.62 4.82 2dhfB1 PHE 88 HB2 -0.01 -0.06 -0.05 -0.04 3.15 3.00 2dhfB1 PHE 88 HB3 -0.02 -0.01 -0.11 -0.04 3.06 2.88 2dhfB1 PHE 88 HD2 0.03 -0.02 -0.10 -0.04 7.28 7.15 2dhfB1 PHE 88 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.24 2dhfB1 PHE 88 HZ -0.01 0.01 -0.06 -0.04 7.32 7.22 2dhfB1 LEU 89 H 0.09 0.30 0.15 -0.55 8.37 8.37 2dhfB1 LEU 89 HA -0.04 0.19 1.01 -0.75 4.35 4.75 2dhfB1 LEU 89 HB2 -0.11 -0.04 -0.11 -0.04 1.64 1.34 2dhfB1 LEU 89 HB3 -0.04 -0.01 0.01 -0.04 1.64 1.56 2dhfB1 LEU 89 HG -0.03 0.09 -0.28 -0.04 1.64 1.38 2dhfB1 LEU 89 HD13 -0.08 -0.01 -0.18 -0.04 0.93 0.62 2dhfB1 LEU 89 HD23 -0.03 0.00 -0.32 -0.04 0.89 0.49 2dhfB1 SER 90 H -0.01 0.76 0.33 -0.55 8.46 8.98 2dhfB1 SER 90 HA 0.01 0.25 0.80 -0.75 4.49 4.79 2dhfB1 SER 90 HB2 -0.01 -0.00 -0.09 -0.04 3.95 3.81 2dhfB1 SER 90 HB3 -0.01 -0.23 0.14 -0.04 3.93 3.80 2dhfB1 ARG 91 H -0.00 0.08 0.16 -0.55 8.46 8.15 2dhfB1 ARG 91 HA -0.01 0.23 0.68 -0.75 4.34 4.49 2dhfB1 ARG 91 HB2 0.00 -0.05 0.04 -0.04 1.90 1.85 2dhfB1 ARG 91 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 2dhfB1 ARG 91 HG2 -0.00 -0.11 -0.22 -0.04 1.67 1.30 2dhfB1 ARG 91 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.63 2dhfB1 ARG 91 HD2 -0.00 -0.17 0.18 -0.04 3.22 3.18 2dhfB1 ARG 91 HD3 -0.01 0.55 0.05 -0.04 3.22 3.77 2dhfB1 SER 92 H -0.00 0.16 0.09 -0.55 8.46 8.16 2dhfB1 SER 92 HA 0.00 0.15 0.53 -0.75 4.49 4.42 2dhfB1 SER 92 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 2dhfB1 SER 92 HB3 0.01 0.23 -0.23 -0.04 3.93 3.89 2dhfB1 LEU 93 H -0.00 0.24 0.08 -0.55 8.37 8.14 2dhfB1 LEU 93 HA -0.04 0.10 0.37 -0.75 4.35 4.03 2dhfB1 LEU 93 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.60 2dhfB1 LEU 93 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.67 2dhfB1 LEU 93 HG -0.19 0.07 -0.14 -0.04 1.64 1.34 2dhfB1 LEU 93 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.76 2dhfB1 LEU 93 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.70 2dhfB1 ASP 94 H 0.00 0.03 -0.27 -0.55 8.40 7.61 2dhfB1 ASP 94 HA 0.01 0.15 0.34 -0.75 4.63 4.37 2dhfB1 ASP 94 HB2 0.03 -0.02 0.04 -0.04 2.71 2.71 2dhfB1 ASP 94 HB3 0.05 0.10 0.02 -0.04 2.70 2.83 2dhfB1 ASP 95 H -0.00 0.04 -0.15 -0.55 8.40 7.73 2dhfB1 ASP 95 HA -0.01 0.10 0.40 -0.75 4.63 4.37 2dhfB1 ASP 95 HB2 -0.01 -0.07 0.11 -0.04 2.71 2.70 2dhfB1 ASP 95 HB3 -0.01 0.11 0.08 -0.04 2.70 2.84 2dhfB1 ALA 96 H -0.02 0.28 -0.21 -0.55 8.40 7.89 2dhfB1 ALA 96 HA -0.06 0.03 0.22 -0.75 4.34 3.78 2dhfB1 ALA 96 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.31 2dhfB1 LEU 97 H -0.05 0.65 -0.20 -0.55 8.37 8.22 2dhfB1 LEU 97 HA -0.06 0.06 0.45 -0.75 4.35 4.05 2dhfB1 LEU 97 HB2 -0.05 0.03 0.10 -0.04 1.64 1.68 2dhfB1 LEU 97 HB3 -0.04 0.02 0.02 -0.04 1.64 1.60 2dhfB1 LEU 97 HG -0.10 0.04 -0.02 -0.04 1.64 1.52 2dhfB1 LEU 97 HD13 -0.30 -0.03 -0.13 -0.04 0.93 0.43 2dhfB1 LEU 97 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 2dhfB1 LYS 98 H -0.02 0.68 0.04 -0.55 8.42 8.56 2dhfB1 LYS 98 HA -0.01 -0.00 0.31 -0.75 4.32 3.86 2dhfB1 LYS 98 HB2 -0.01 -0.01 0.21 -0.04 1.87 2.02 2dhfB1 LYS 98 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 2dhfB1 LYS 98 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 2dhfB1 LYS 98 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 2dhfB1 LYS 98 HD2 -0.00 0.00 0.05 -0.04 1.69 1.70 2dhfB1 LYS 98 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 2dhfB1 LYS 98 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2dhfB1 LYS 98 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2dhfB1 LEU 99 H -0.05 1.23 -0.10 -0.55 8.37 8.91 2dhfB1 LEU 99 HA -0.06 -0.10 0.37 -0.75 4.35 3.81 2dhfB1 LEU 99 HB2 -0.06 -0.13 0.03 -0.04 1.64 1.45 2dhfB1 LEU 99 HB3 -0.10 0.09 0.09 -0.04 1.64 1.68 2dhfB1 LEU 99 HG -0.32 0.06 -0.22 -0.04 1.64 1.12 2dhfB1 LEU 99 HD13 -0.09 -0.03 0.07 -0.04 0.93 0.84 2dhfB1 LEU 99 HD23 -0.24 -0.03 -0.09 -0.04 0.89 0.49 2dhfB1 THR 100 H -0.08 0.43 -0.79 -0.55 8.28 7.30 2dhfB1 THR 100 HA -0.11 -0.03 0.62 -0.75 4.39 4.12 2dhfB1 THR 100 HB -0.06 0.08 0.17 -0.04 4.32 4.46 2dhfB1 THR 100 HG23 -0.07 -0.03 -0.05 -0.04 1.22 1.03 2dhfB1 GLU 101 H -0.04 0.55 -0.01 -0.55 8.60 8.56 2dhfB1 GLU 101 HA -0.03 0.13 0.63 -0.75 4.29 4.27 2dhfB1 GLU 101 HB2 -0.01 -0.09 0.14 -0.04 2.09 2.09 2dhfB1 GLU 101 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 2dhfB1 GLU 101 HG2 -0.02 0.38 0.28 -0.04 2.34 2.94 2dhfB1 GLU 101 HG3 -0.01 -0.11 0.03 -0.04 2.34 2.21 2dhfB1 GLN 102 H -0.04 0.36 -0.42 -0.55 8.47 7.82 2dhfB1 GLN 102 HA -0.01 0.07 0.56 -0.75 4.36 4.22 2dhfB1 GLN 102 HB2 -0.04 0.13 0.20 -0.04 2.15 2.40 2dhfB1 GLN 102 HB3 -0.01 -0.11 0.08 -0.04 2.02 1.93 2dhfB1 GLN 102 HG2 -0.03 0.08 -0.01 -0.04 2.40 2.40 2dhfB1 GLN 102 HG3 -0.03 0.02 0.09 -0.04 2.39 2.42 2dhfB1 GLN 102 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.89 2dhfB1 GLN 102 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 2dhfB1 PRO 103 HA -0.01 0.12 0.34 -0.51 4.44 4.38 2dhfB1 PRO 103 HB2 -0.00 -0.04 0.06 -0.04 2.28 2.26 2dhfB1 PRO 103 HB3 -0.00 0.05 0.05 -0.04 2.02 2.07 2dhfB1 PRO 103 HG2 -0.00 0.00 0.11 -0.04 2.03 2.10 2dhfB1 PRO 103 HG3 -0.01 0.11 0.13 -0.04 2.03 2.23 2dhfB1 PRO 103 HD2 -0.01 0.02 0.25 -0.04 3.68 3.90 2dhfB1 PRO 103 HD3 -0.01 0.36 0.43 -0.04 3.65 4.39 2dhfB1 GLU 104 H -0.00 0.08 -0.27 -0.55 8.60 7.86 2dhfB1 GLU 104 HA 0.00 0.12 0.52 -0.75 4.29 4.18 2dhfB1 GLU 104 HB2 0.01 -0.07 0.04 -0.04 2.09 2.03 2dhfB1 GLU 104 HB3 0.02 0.06 -0.11 -0.04 1.99 1.91 2dhfB1 GLU 104 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.27 2dhfB1 GLU 104 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 2dhfB1 LEU 105 H -0.02 0.26 -0.31 -0.55 8.37 7.76 2dhfB1 LEU 105 HA -0.02 0.04 0.59 -0.75 4.35 4.20 2dhfB1 LEU 105 HB2 -0.04 -0.17 0.18 -0.04 1.64 1.56 2dhfB1 LEU 105 HB3 -0.08 0.19 0.18 -0.04 1.64 1.89 2dhfB1 LEU 105 HG -0.23 -0.02 -0.01 -0.04 1.64 1.35 2dhfB1 LEU 105 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 2dhfB1 LEU 105 HD23 -0.17 0.11 0.05 -0.04 0.89 0.84 2dhfB1 ALA 106 H -0.03 0.67 0.06 -0.55 8.40 8.55 2dhfB1 ALA 106 HA -0.03 0.11 0.35 -0.75 4.34 4.02 2dhfB1 ALA 106 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 2dhfB1 ASN 107 H -0.01 0.20 -0.63 -0.55 8.53 7.54 2dhfB1 ASN 107 HA -0.01 0.13 0.62 -0.75 4.76 4.74 2dhfB1 ASN 107 HB2 -0.00 -0.06 0.11 -0.04 2.88 2.89 2dhfB1 ASN 107 HB3 -0.00 0.03 0.04 -0.04 2.79 2.81 2dhfB1 ASN 107 HD21 0.00 -0.06 -0.00 -0.04 7.03 6.93 2dhfB1 ASN 107 HD22 0.00 -0.07 0.01 -0.04 7.74 7.64 2dhfB1 LYS 108 H -0.01 0.55 -0.12 -0.55 8.42 8.28 2dhfB1 LYS 108 HA 0.00 0.22 0.91 -0.75 4.32 4.69 2dhfB1 LYS 108 HB2 0.00 0.14 0.14 -0.04 1.87 2.11 2dhfB1 LYS 108 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.72 2dhfB1 LYS 108 HG2 0.01 0.06 0.13 -0.04 1.46 1.62 2dhfB1 LYS 108 HG3 0.01 -0.03 0.04 -0.04 1.46 1.45 2dhfB1 LYS 108 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 2dhfB1 LYS 108 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 2dhfB1 LYS 108 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.90 2dhfB1 LYS 108 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 2dhfB1 VAL 109 H -0.02 0.20 -0.01 -0.55 8.24 7.87 2dhfB1 VAL 109 HA -0.00 0.26 1.08 -0.75 4.13 4.71 2dhfB1 VAL 109 HB -0.04 0.04 -0.05 -0.04 2.12 2.03 2dhfB1 VAL 109 HG13 -0.03 0.01 -0.39 -0.04 0.97 0.52 2dhfB1 VAL 109 HG23 -0.05 -0.00 -0.19 -0.04 0.95 0.67 2dhfB1 ASP 110 H 0.00 0.72 0.22 -0.55 8.40 8.79 2dhfB1 ASP 110 HA -0.01 0.11 0.58 -0.75 4.63 4.56 2dhfB1 ASP 110 HB2 0.01 -0.02 -0.09 -0.04 2.71 2.56 2dhfB1 ASP 110 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.66 2dhfB1 MET 111 H 0.02 0.11 0.13 -0.55 8.47 8.19 2dhfB1 MET 111 HA -0.13 0.29 1.05 -0.75 4.52 4.97 2dhfB1 MET 111 HB2 -0.19 0.07 0.02 -0.04 2.15 2.01 2dhfB1 MET 111 HB3 -0.41 0.04 0.12 -0.04 2.03 1.74 2dhfB1 MET 111 HG2 -0.10 0.02 -0.08 -0.04 2.63 2.43 2dhfB1 MET 111 HG3 -0.01 -0.17 -0.02 -0.04 2.56 2.32 2dhfB1 MET 111 HE3 0.13 -0.02 0.12 -0.04 2.10 2.30 2dhfB1 VAL 112 H -0.27 0.24 0.25 -0.55 8.24 7.91 2dhfB1 VAL 112 HA -0.03 0.22 1.11 -0.75 4.13 4.68 2dhfB1 VAL 112 HB -0.12 -0.03 0.10 -0.04 2.12 2.04 2dhfB1 VAL 112 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.81 2dhfB1 VAL 112 HG23 -0.08 0.02 -0.06 -0.04 0.95 0.80 2dhfB1 TRP 113 H 0.19 0.79 0.43 -0.55 7.97 8.84 2dhfB1 TRP 113 HA -0.01 0.46 1.03 -0.75 4.62 5.35 2dhfB1 TRP 113 HB2 -0.06 -0.00 0.11 -0.04 3.23 3.24 2dhfB1 TRP 113 HB3 -0.07 -0.06 -0.14 -0.04 3.23 2.93 2dhfB1 TRP 113 HD1 -0.10 0.04 -0.19 -0.04 7.22 6.93 2dhfB1 TRP 113 HE1 -0.15 0.10 -0.04 -0.04 10.20 10.07 2dhfB1 TRP 113 HE3 -0.14 -0.03 -0.30 -0.04 7.59 7.08 2dhfB1 TRP 113 HZ2 -0.32 0.11 -0.02 -0.04 7.44 7.16 2dhfB1 TRP 113 HZ3 -0.81 -0.01 -0.18 -0.04 7.13 6.10 2dhfB1 TRP 113 HH2 -1.33 -0.04 -0.09 -0.04 7.19 5.69 2dhfB1 ILE 114 H 0.29 0.89 0.53 -0.55 8.25 9.41 2dhfB1 ILE 114 HA 0.16 0.16 0.86 -0.75 4.18 4.61 2dhfB1 ILE 114 HB 0.25 0.08 0.18 -0.04 1.89 2.36 2dhfB1 ILE 114 HG12 0.07 -0.07 -0.07 -0.04 1.49 1.37 2dhfB1 ILE 114 HG13 0.08 0.04 -0.22 -0.04 1.21 1.07 2dhfB1 ILE 114 HG23 0.26 -0.04 -0.13 -0.04 0.93 0.98 2dhfB1 ILE 114 HD13 0.06 0.01 -0.12 -0.04 0.88 0.78 2dhfB1 VAL 115 H 0.16 0.60 0.37 -0.55 8.24 8.83 2dhfB1 VAL 115 HA 0.41 0.29 0.90 -0.75 4.13 4.98 2dhfB1 VAL 115 HB 0.39 0.00 0.16 -0.04 2.12 2.63 2dhfB1 VAL 115 HG13 0.25 0.05 -0.16 -0.04 0.97 1.07 2dhfB1 VAL 115 HG23 0.17 0.02 -0.10 -0.04 0.95 1.00 2dhfB1 GLY 116 H -0.22 0.07 -0.09 -0.55 8.43 7.65 2dhfB1 GLY 116 HA2 -1.29 0.00 0.31 -0.51 4.01 2.52 2dhfB1 GLY 116 HA3 -0.42 0.25 0.81 -0.51 4.01 4.14 2dhfB1 GLY 117 H -0.10 -0.06 0.16 -0.55 8.43 7.88 2dhfB1 GLY 117 HA2 -0.22 0.27 0.32 -0.51 4.01 3.88 2dhfB1 GLY 117 HA3 -0.07 0.06 0.34 -0.51 4.01 3.83 2dhfB1 SER 118 H 0.03 0.21 0.10 -0.55 8.46 8.26 2dhfB1 SER 118 HA 0.18 0.12 0.31 -0.75 4.49 4.35 2dhfB1 SER 118 HB2 0.06 0.11 0.11 -0.04 3.95 4.19 2dhfB1 SER 118 HB3 0.13 0.19 0.11 -0.04 3.93 4.32 2dhfB1 SER 119 H 0.01 0.04 -0.13 -0.55 8.46 7.83 2dhfB1 SER 119 HA 0.01 0.12 0.35 -0.75 4.49 4.22 2dhfB1 SER 119 HB2 0.00 -0.10 0.09 -0.04 3.95 3.91 2dhfB1 SER 119 HB3 0.01 0.05 0.02 -0.04 3.93 3.96 2dhfB1 VAL 120 H -0.06 0.18 -0.27 -0.55 8.24 7.54 2dhfB1 VAL 120 HA -0.00 0.06 0.55 -0.75 4.13 3.98 2dhfB1 VAL 120 HB -0.14 -0.02 -0.13 -0.04 2.12 1.80 2dhfB1 VAL 120 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 2dhfB1 VAL 120 HG23 -0.03 -0.03 -0.11 -0.04 0.95 0.74 2dhfB1 TYR 121 H -0.07 0.58 -0.02 -0.55 8.29 8.24 2dhfB1 TYR 121 HA 0.08 0.06 0.26 -0.75 4.56 4.20 2dhfB1 TYR 121 HB2 -0.09 0.11 0.11 -0.04 3.06 3.14 2dhfB1 TYR 121 HB3 -0.11 0.05 -0.10 -0.04 2.98 2.79 2dhfB1 TYR 121 HD2 0.21 -0.01 -0.12 -0.04 7.15 7.20 2dhfB1 TYR 121 HE2 0.25 0.19 -0.08 -0.04 6.85 7.17 2dhfB1 LYS 122 H 0.05 0.55 -0.09 -0.55 8.42 8.37 2dhfB1 LYS 122 HA -0.04 0.05 0.35 -0.75 4.32 3.92 2dhfB1 LYS 122 HB2 -0.00 0.14 0.07 -0.04 1.87 2.04 2dhfB1 LYS 122 HB3 0.01 0.04 -0.11 -0.04 1.79 1.69 2dhfB1 LYS 122 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 2dhfB1 LYS 122 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 2dhfB1 LYS 122 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2dhfB1 LYS 122 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 2dhfB1 LYS 122 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2dhfB1 LYS 122 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.89 2dhfB1 GLU 123 H 0.04 0.36 -0.18 -0.55 8.60 8.28 2dhfB1 GLU 123 HA 0.06 0.03 0.50 -0.75 4.29 4.13 2dhfB1 GLU 123 HB2 0.03 0.11 0.26 -0.04 2.09 2.45 2dhfB1 GLU 123 HB3 0.04 -0.03 -0.04 -0.04 1.99 1.92 2dhfB1 GLU 123 HG2 0.04 0.01 0.08 -0.04 2.34 2.43 2dhfB1 GLU 123 HG3 0.03 0.06 0.09 -0.04 2.34 2.47 2dhfB1 ALA 124 H 0.07 0.65 -0.13 -0.55 8.40 8.45 2dhfB1 ALA 124 HA 0.05 0.00 0.33 -0.75 4.34 3.97 2dhfB1 ALA 124 HB3 0.10 0.02 0.02 -0.04 1.41 1.51 2dhfB1 MET 125 H 0.10 0.27 -0.26 -0.55 8.47 8.03 2dhfB1 MET 125 HA 0.22 0.08 0.24 -0.75 4.52 4.31 2dhfB1 MET 125 HB2 0.03 -0.02 0.04 -0.04 2.15 2.15 2dhfB1 MET 125 HB3 0.10 -0.05 -0.14 -0.04 2.03 1.90 2dhfB1 MET 125 HG2 -0.09 0.00 -0.13 -0.04 2.63 2.37 2dhfB1 MET 125 HG3 0.04 0.03 -0.16 -0.04 2.56 2.43 2dhfB1 MET 125 HE3 -0.10 0.01 -0.16 -0.04 2.10 1.81 2dhfB1 ASN 126 H 0.11 0.22 -0.29 -0.55 8.53 8.03 2dhfB1 ASN 126 HA 0.09 0.01 0.46 -0.75 4.76 4.57 2dhfB1 ASN 126 HB2 0.08 0.06 0.15 -0.04 2.88 3.13 2dhfB1 ASN 126 HB3 0.05 -0.07 -0.01 -0.04 2.79 2.72 2dhfB1 ASN 126 HD21 0.03 -0.10 -0.02 -0.04 7.03 6.90 2dhfB1 ASN 126 HD22 0.04 -0.06 0.00 -0.04 7.74 7.68 2dhfB1 HIS 127 H 0.19 0.28 -0.11 -0.55 8.41 8.23 2dhfB1 HIS 127 HA 0.03 -0.11 0.31 -0.75 4.63 4.10 2dhfB1 HIS 127 HB2 0.05 -0.03 0.08 -0.04 3.26 3.33 2dhfB1 HIS 127 HB3 0.04 0.13 -0.16 -0.04 3.20 3.17 2dhfB1 HIS 127 HD2 0.02 -0.08 -0.01 -0.04 6.97 6.86 2dhfB1 HIS 127 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 2dhfB1 PRO 128 HA -0.04 0.10 0.45 -0.51 4.44 4.44 2dhfB1 PRO 128 HB2 -0.13 -0.02 -0.05 -0.04 2.28 2.04 2dhfB1 PRO 128 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 2dhfB1 PRO 128 HG2 -0.19 -0.03 0.06 -0.04 2.03 1.82 2dhfB1 PRO 128 HG3 -0.12 0.07 0.07 -0.04 2.03 2.01 2dhfB1 PRO 128 HD2 -0.99 0.05 0.15 -0.04 3.68 2.85 2dhfB1 PRO 128 HD3 -0.36 0.04 0.16 -0.04 3.65 3.45 2dhfB1 GLY 129 H 0.00 0.12 0.19 -0.55 8.43 8.19 2dhfB1 GLY 129 HA2 0.04 -0.03 0.31 -0.51 4.01 3.82 2dhfB1 GLY 129 HA3 0.07 0.22 0.75 -0.51 4.01 4.55 2dhfB1 HIS 130 H 0.13 0.19 0.15 -0.55 8.41 8.33 2dhfB1 HIS 130 HA 0.00 0.20 0.79 -0.75 4.63 4.87 2dhfB1 HIS 130 HB2 0.00 -0.10 0.14 -0.04 3.26 3.27 2dhfB1 HIS 130 HB3 0.01 0.02 0.23 -0.04 3.20 3.42 2dhfB1 HIS 130 HD2 0.01 0.41 0.20 -0.04 6.97 7.55 2dhfB1 HIS 130 HE1 0.06 -0.04 -0.05 -0.04 7.75 7.68 2dhfB1 LEU 131 H 0.04 0.41 0.30 -0.55 8.37 8.58 2dhfB1 LEU 131 HA -0.08 0.42 0.97 -0.75 4.35 4.90 2dhfB1 LEU 131 HB2 0.08 0.06 -0.13 -0.04 1.64 1.61 2dhfB1 LEU 131 HB3 0.29 -0.13 -0.20 -0.04 1.64 1.56 2dhfB1 LEU 131 HG 0.06 0.04 -0.13 -0.04 1.64 1.57 2dhfB1 LEU 131 HD13 0.15 0.02 -0.24 -0.04 0.93 0.82 2dhfB1 LEU 131 HD23 0.20 -0.06 -0.28 -0.04 0.89 0.71 2dhfB1 LYS 132 H -0.04 0.71 0.40 -0.55 8.42 8.93 2dhfB1 LYS 132 HA 0.09 0.25 1.28 -0.75 4.32 5.18 2dhfB1 LYS 132 HB2 0.06 -0.00 0.19 -0.04 1.87 2.08 2dhfB1 LYS 132 HB3 -0.20 0.01 -0.04 -0.04 1.79 1.51 2dhfB1 LYS 132 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 2dhfB1 LYS 132 HG3 -0.27 -0.02 -0.23 -0.04 1.46 0.90 2dhfB1 LYS 132 HD2 0.05 0.02 -0.03 -0.04 1.69 1.69 2dhfB1 LYS 132 HD3 -0.08 -0.03 -0.06 -0.04 1.68 1.47 2dhfB1 LYS 132 HE2 -0.03 0.05 -0.07 -0.04 2.99 2.90 2dhfB1 LYS 132 HE3 0.22 -0.02 -0.05 -0.04 2.99 3.10 2dhfB1 LEU 133 H 0.09 0.40 0.26 -0.55 8.37 8.57 2dhfB1 LEU 133 HA 0.20 0.25 1.01 -0.75 4.35 5.05 2dhfB1 LEU 133 HB2 0.02 -0.10 -0.08 -0.04 1.64 1.44 2dhfB1 LEU 133 HB3 0.03 -0.01 -0.09 -0.04 1.64 1.53 2dhfB1 LEU 133 HG -0.14 0.02 -0.10 -0.04 1.64 1.38 2dhfB1 LEU 133 HD13 -0.67 -0.01 -0.15 -0.04 0.93 0.06 2dhfB1 LEU 133 HD23 0.00 0.02 -0.36 -0.04 0.89 0.51 2dhfB1 PHE 134 H 0.46 0.80 0.36 -0.55 8.34 9.40 2dhfB1 PHE 134 HA 0.11 0.20 1.01 -0.75 4.62 5.19 2dhfB1 PHE 134 HB2 0.23 -0.04 0.36 -0.04 3.15 3.66 2dhfB1 PHE 134 HB3 0.22 -0.02 0.10 -0.04 3.06 3.32 2dhfB1 PHE 134 HD2 0.16 0.10 -0.02 -0.04 7.28 7.48 2dhfB1 PHE 134 HE2 -0.16 0.04 -0.07 -0.04 7.38 7.15 2dhfB1 PHE 134 HZ -0.30 0.00 -0.07 -0.04 7.32 6.91 2dhfB1 VAL 135 H 0.13 0.39 0.02 -0.55 8.24 8.24 2dhfB1 VAL 135 HA 0.01 0.18 0.89 -0.75 4.13 4.46 2dhfB1 VAL 135 HB 0.20 -0.03 -0.04 -0.04 2.12 2.21 2dhfB1 VAL 135 HG13 -0.13 -0.01 -0.31 -0.04 0.97 0.47 2dhfB1 VAL 135 HG23 -0.06 0.00 -0.28 -0.04 0.95 0.57 2dhfB1 THR 136 H 0.05 0.54 0.33 -0.55 8.28 8.65 2dhfB1 THR 136 HA 0.05 0.25 0.92 -0.75 4.39 4.85 2dhfB1 THR 136 HB -0.04 -0.12 0.22 -0.04 4.32 4.34 2dhfB1 THR 136 HG23 -0.21 -0.03 -0.22 -0.04 1.22 0.72 2dhfB1 ARG 137 H -0.07 0.81 0.27 -0.55 8.46 8.92 2dhfB1 ARG 137 HA -0.09 0.15 0.71 -0.75 4.34 4.36 2dhfB1 ARG 137 HB2 -0.06 -0.02 0.22 -0.04 1.90 2.00 2dhfB1 ARG 137 HB3 -0.05 0.01 -0.10 -0.04 1.80 1.62 2dhfB1 ARG 137 HG2 0.00 0.08 -0.09 -0.04 1.67 1.62 2dhfB1 ARG 137 HG3 -0.00 -0.02 -0.06 -0.04 1.67 1.55 2dhfB1 ARG 137 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 2dhfB1 ARG 137 HD3 -0.04 -0.01 -0.16 -0.04 3.22 2.96 2dhfB1 ILE 138 H -0.22 0.91 0.31 -0.55 8.25 8.70 2dhfB1 ILE 138 HA -0.21 0.05 0.56 -0.75 4.18 3.83 2dhfB1 ILE 138 HB -0.58 0.11 0.02 -0.04 1.89 1.40 2dhfB1 ILE 138 HG12 -1.72 -0.01 -0.17 -0.04 1.49 -0.45 2dhfB1 ILE 138 HG13 -1.09 -0.01 -0.12 -0.04 1.21 -0.06 2dhfB1 ILE 138 HG23 -0.42 -0.01 -0.09 -0.04 0.93 0.36 2dhfB1 ILE 138 HD13 -0.44 0.04 -0.37 -0.04 0.88 0.07 2dhfB1 MET 139 H -0.07 0.91 0.42 -0.55 8.47 9.19 2dhfB1 MET 139 HA -0.04 0.05 0.50 -0.75 4.52 4.28 2dhfB1 MET 139 HB2 -0.06 0.29 0.19 -0.04 2.15 2.53 2dhfB1 MET 139 HB3 -0.05 -0.08 0.24 -0.04 2.03 2.11 2dhfB1 MET 139 HG2 -0.05 -0.04 -0.02 -0.04 2.63 2.48 2dhfB1 MET 139 HG3 -0.06 0.05 -0.16 -0.04 2.56 2.35 2dhfB1 MET 139 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.98 2dhfB1 GLN 140 H -0.00 0.57 -0.25 -0.55 8.47 8.24 2dhfB1 GLN 140 HA -0.09 0.08 0.61 -0.75 4.36 4.21 2dhfB1 GLN 140 HB2 -0.06 0.11 -0.24 -0.04 2.15 1.92 2dhfB1 GLN 140 HB3 0.01 -0.05 -0.17 -0.04 2.02 1.77 2dhfB1 GLN 140 HG2 -0.78 0.23 -0.04 -0.04 2.40 1.77 2dhfB1 GLN 140 HG3 -0.24 -0.08 0.16 -0.04 2.39 2.19 2dhfB1 GLN 140 HE21 -0.11 -0.00 -0.00 -0.04 6.97 6.82 2dhfB1 GLN 140 HE22 -0.64 0.07 0.02 -0.04 7.69 7.10 2dhfB1 ASP 141 H -0.19 0.19 0.18 -0.55 8.40 8.03 2dhfB1 ASP 141 HA 0.05 -0.10 0.63 -0.75 4.63 4.45 2dhfB1 ASP 141 HB2 -0.07 0.04 0.11 -0.04 2.71 2.74 2dhfB1 ASP 141 HB3 0.02 0.05 0.05 -0.04 2.70 2.77 2dhfB1 PHE 142 H 0.23 0.23 0.22 -0.55 8.34 8.46 2dhfB1 PHE 142 HA 0.10 0.11 0.60 -0.75 4.62 4.68 2dhfB1 PHE 142 HB2 0.26 -0.14 -0.08 -0.04 3.15 3.15 2dhfB1 PHE 142 HB3 0.20 0.14 -0.09 -0.04 3.06 3.26 2dhfB1 PHE 142 HD2 0.12 -0.00 -0.12 -0.04 7.28 7.23 2dhfB1 PHE 142 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 2dhfB1 PHE 142 HZ 0.07 -0.00 -0.04 -0.04 7.32 7.31 2dhfB1 GLU 143 H 0.21 0.18 0.12 -0.55 8.60 8.57 2dhfB1 GLU 143 HA 0.14 0.05 0.59 -0.75 4.29 4.32 2dhfB1 GLU 143 HB2 0.10 0.01 0.14 -0.04 2.09 2.29 2dhfB1 GLU 143 HB3 0.08 0.02 0.02 -0.04 1.99 2.07 2dhfB1 GLU 143 HG2 0.08 0.02 -0.05 -0.04 2.34 2.36 2dhfB1 GLU 143 HG3 0.08 0.00 0.05 -0.04 2.34 2.43 2dhfB1 SER 144 H 0.17 0.26 0.25 -0.55 8.46 8.60 2dhfB1 SER 144 HA -0.08 0.16 0.82 -0.75 4.49 4.63 2dhfB1 SER 144 HB2 0.07 0.06 0.01 -0.04 3.95 4.04 2dhfB1 SER 144 HB3 -0.59 -0.00 -0.00 -0.04 3.93 3.29 2dhfB1 ASP 145 H -0.22 0.48 0.46 -0.55 8.40 8.57 2dhfB1 ASP 145 HA 0.02 0.21 0.88 -0.75 4.63 4.99 2dhfB1 ASP 145 HB2 -0.00 0.02 0.14 -0.04 2.71 2.83 2dhfB1 ASP 145 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 2dhfB1 THR 146 H -0.43 0.25 0.30 -0.55 8.28 7.85 2dhfB1 THR 146 HA -0.13 0.23 1.02 -0.75 4.39 4.76 2dhfB1 THR 146 HB -0.10 -0.03 -0.00 -0.04 4.32 4.15 2dhfB1 THR 146 HG23 0.02 0.02 0.07 -0.04 1.22 1.28 2dhfB1 PHE 147 H 0.12 0.21 0.18 -0.55 8.34 8.29 2dhfB1 PHE 147 HA 0.14 0.33 1.04 -0.75 4.62 5.37 2dhfB1 PHE 147 HB2 0.06 -0.07 -0.01 -0.04 3.15 3.09 2dhfB1 PHE 147 HB3 0.09 0.17 -0.02 -0.04 3.06 3.26 2dhfB1 PHE 147 HD2 0.07 0.08 -0.33 -0.04 7.28 7.07 2dhfB1 PHE 147 HE2 0.06 0.01 -0.11 -0.04 7.38 7.30 2dhfB1 PHE 147 HZ 0.05 0.18 0.00 -0.04 7.32 7.51 2dhfB1 PHE 148 H 0.39 0.70 0.25 -0.55 8.34 9.12 2dhfB1 PHE 148 HA 0.15 -0.02 0.53 -0.75 4.62 4.53 2dhfB1 PHE 148 HB2 0.09 -0.07 -0.04 -0.04 3.15 3.09 2dhfB1 PHE 148 HB3 0.07 0.01 0.05 -0.04 3.06 3.15 2dhfB1 PHE 148 HD2 -0.07 -0.03 -0.13 -0.04 7.28 7.01 2dhfB1 PHE 148 HE2 -0.64 -0.06 -0.16 -0.04 7.38 6.47 2dhfB1 PHE 148 HZ -0.25 -0.01 -0.19 -0.04 7.32 6.83 2dhfB1 PRO 149 HA -0.09 0.00 0.35 -0.51 4.44 4.19 2dhfB1 PRO 149 HB2 -0.45 0.06 -0.16 -0.04 2.28 1.69 2dhfB1 PRO 149 HB3 -0.16 0.03 0.05 -0.04 2.02 1.90 2dhfB1 PRO 149 HG2 -0.34 -0.04 -0.02 -0.04 2.03 1.60 2dhfB1 PRO 149 HG3 -0.14 0.02 0.08 -0.04 2.03 1.94 2dhfB1 PRO 149 HD2 -1.43 0.06 0.15 -0.04 3.68 2.42 2dhfB1 PRO 149 HD3 -0.15 0.12 0.30 -0.04 3.65 3.88 2dhfB1 GLU 150 H -0.03 0.06 0.12 -0.55 8.60 8.21 2dhfB1 GLU 150 HA 0.07 0.11 0.60 -0.75 4.29 4.32 2dhfB1 GLU 150 HB2 0.01 -0.04 0.07 -0.04 2.09 2.08 2dhfB1 GLU 150 HB3 0.02 0.03 0.04 -0.04 1.99 2.04 2dhfB1 GLU 150 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 2dhfB1 GLU 150 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 2dhfB1 ILE 151 H -0.00 0.14 0.06 -0.55 8.25 7.91 2dhfB1 ILE 151 HA -0.08 0.09 0.43 -0.75 4.18 3.87 2dhfB1 ILE 151 HB -0.20 -0.02 -0.01 -0.04 1.89 1.61 2dhfB1 ILE 151 HG12 -0.12 0.04 -0.12 -0.04 1.49 1.25 2dhfB1 ILE 151 HG13 -0.03 -0.02 0.01 -0.04 1.21 1.14 2dhfB1 ILE 151 HG23 -0.35 0.01 -0.31 -0.04 0.93 0.24 2dhfB1 ILE 151 HD13 -0.68 0.00 -0.11 -0.04 0.88 0.05 2dhfB1 ASP 152 H 0.10 0.22 0.11 -0.55 8.40 8.28 2dhfB1 ASP 152 HA 0.06 0.05 0.51 -0.75 4.63 4.49 2dhfB1 ASP 152 HB2 0.07 0.09 0.09 -0.04 2.71 2.92 2dhfB1 ASP 152 HB3 0.16 0.07 0.18 -0.04 2.70 3.07 2dhfB1 LEU 153 H 0.06 0.24 0.26 -0.55 8.37 8.38 2dhfB1 LEU 153 HA 0.12 0.24 0.51 -0.75 4.35 4.47 2dhfB1 LEU 153 HB2 0.05 -0.04 0.17 -0.04 1.64 1.79 2dhfB1 LEU 153 HB3 0.07 0.04 0.07 -0.04 1.64 1.77 2dhfB1 LEU 153 HG 0.08 -0.02 0.02 -0.04 1.64 1.69 2dhfB1 LEU 153 HD13 0.15 0.00 -0.12 -0.04 0.93 0.92 2dhfB1 LEU 153 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2dhfB1 GLU 154 H 0.06 -0.05 -0.27 -0.55 8.60 7.79 2dhfB1 GLU 154 HA 0.03 0.09 0.40 -0.75 4.29 4.05 2dhfB1 GLU 154 HB2 0.03 -0.10 0.08 -0.04 2.09 2.06 2dhfB1 GLU 154 HB3 0.03 0.05 -0.11 -0.04 1.99 1.92 2dhfB1 GLU 154 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 2dhfB1 GLU 154 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2dhfB1 LYS 155 H 0.08 0.15 -0.40 -0.55 8.42 7.70 2dhfB1 LYS 155 HA -0.03 0.22 1.06 -0.75 4.32 4.81 2dhfB1 LYS 155 HB2 -0.17 0.06 -0.01 -0.04 1.87 1.70 2dhfB1 LYS 155 HB3 -0.12 0.01 0.09 -0.04 1.79 1.73 2dhfB1 LYS 155 HG2 0.01 -0.16 -0.35 -0.04 1.46 0.92 2dhfB1 LYS 155 HG3 0.05 -0.06 -0.01 -0.04 1.46 1.40 2dhfB1 LYS 155 HD2 -0.03 0.11 -0.01 -0.04 1.69 1.72 2dhfB1 LYS 155 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.59 2dhfB1 LYS 155 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.91 2dhfB1 LYS 155 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 2dhfB1 TYR 156 H 0.22 0.60 0.27 -0.55 8.29 8.83 2dhfB1 TYR 156 HA 0.09 0.39 0.81 -0.75 4.56 5.10 2dhfB1 TYR 156 HB2 0.03 -0.07 -0.09 -0.04 3.06 2.89 2dhfB1 TYR 156 HB3 0.17 -0.12 -0.06 -0.04 2.98 2.93 2dhfB1 TYR 156 HD2 0.06 -0.06 -0.24 -0.04 7.15 6.87 2dhfB1 TYR 156 HE2 0.04 0.03 -0.18 -0.04 6.85 6.70 2dhfB1 LYS 157 H 0.28 0.26 0.32 -0.55 8.42 8.73 2dhfB1 LYS 157 HA 0.15 0.07 0.82 -0.75 4.32 4.61 2dhfB1 LYS 157 HB2 0.07 0.09 -0.17 -0.04 1.87 1.82 2dhfB1 LYS 157 HB3 0.08 0.02 0.12 -0.04 1.79 1.97 2dhfB1 LYS 157 HG2 0.04 -0.03 -0.15 -0.04 1.46 1.28 2dhfB1 LYS 157 HG3 0.05 0.04 -0.05 -0.04 1.46 1.46 2dhfB1 LYS 157 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 2dhfB1 LYS 157 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 2dhfB1 LYS 157 HE2 0.04 -0.04 0.01 -0.04 2.99 2.95 2dhfB1 LYS 157 HE3 0.05 0.11 -0.06 -0.04 2.99 3.06 2dhfB1 LEU 158 H 0.09 0.12 0.15 -0.55 8.37 8.18 2dhfB1 LEU 158 HA -0.46 0.11 0.62 -0.75 4.35 3.86 2dhfB1 LEU 158 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 2dhfB1 LEU 158 HB3 -0.08 0.01 -0.00 -0.04 1.64 1.53 2dhfB1 LEU 158 HG -0.33 -0.06 -0.02 -0.04 1.64 1.19 2dhfB1 LEU 158 HD13 -0.08 -0.00 -0.07 -0.04 0.93 0.73 2dhfB1 LEU 158 HD23 -0.63 0.03 0.01 -0.04 0.89 0.25 2dhfB1 LEU 159 H -0.21 0.58 0.40 -0.55 8.37 8.59 2dhfB1 LEU 159 HA -0.02 0.14 0.81 -0.75 4.35 4.53 2dhfB1 LEU 159 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 2dhfB1 LEU 159 HB3 0.04 -0.00 0.12 -0.04 1.64 1.76 2dhfB1 LEU 159 HG -0.07 0.05 -0.04 -0.04 1.64 1.53 2dhfB1 LEU 159 HD13 0.16 -0.01 -0.03 -0.04 0.93 1.01 2dhfB1 LEU 159 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2dhfB1 PRO 160 HA -0.02 0.06 0.35 -0.51 4.44 4.31 2dhfB1 PRO 160 HB2 0.00 -0.00 0.00 -0.04 2.28 2.24 2dhfB1 PRO 160 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.08 2dhfB1 PRO 160 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2dhfB1 PRO 160 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 2dhfB1 PRO 160 HD2 0.00 0.09 0.33 -0.04 3.68 4.06 2dhfB1 PRO 160 HD3 -0.01 0.26 0.22 -0.04 3.65 4.08 2dhfB1 GLU 161 H 0.03 0.29 -0.32 -0.55 8.60 8.06 2dhfB1 GLU 161 HA 0.05 0.18 0.49 -0.75 4.29 4.26 2dhfB1 GLU 161 HB2 0.04 -0.04 0.05 -0.04 2.09 2.10 2dhfB1 GLU 161 HB3 0.02 0.02 -0.12 -0.04 1.99 1.87 2dhfB1 GLU 161 HG2 0.01 -0.03 -0.13 -0.04 2.34 2.15 2dhfB1 GLU 161 HG3 0.02 0.03 -0.51 -0.04 2.34 1.85 2dhfB1 TYR 162 H 0.12 0.23 -0.05 -0.55 8.29 8.04 2dhfB1 TYR 162 HA 0.03 0.08 0.48 -0.75 4.56 4.39 2dhfB1 TYR 162 HB2 -0.02 0.15 -0.07 -0.04 3.06 3.08 2dhfB1 TYR 162 HB3 0.02 -0.04 -0.09 -0.04 2.98 2.83 2dhfB1 TYR 162 HD2 0.09 0.02 -0.16 -0.04 7.15 7.06 2dhfB1 TYR 162 HE2 0.18 0.00 -0.06 -0.04 6.85 6.94 2dhfB1 PRO 163 HA -0.01 -0.07 0.40 -0.51 4.44 4.24 2dhfB1 PRO 163 HB2 -0.11 0.09 -0.06 -0.04 2.28 2.16 2dhfB1 PRO 163 HB3 -0.08 0.00 0.09 -0.04 2.02 1.99 2dhfB1 PRO 163 HG2 -0.60 0.08 0.04 -0.04 2.03 1.51 2dhfB1 PRO 163 HG3 -0.22 0.05 0.05 -0.04 2.03 1.86 2dhfB1 PRO 163 HD2 -0.52 0.16 0.18 -0.04 3.68 3.46 2dhfB1 PRO 163 HD3 -0.16 0.10 0.08 -0.04 3.65 3.63 2dhfB1 GLY 164 H 0.05 0.07 0.13 -0.55 8.43 8.14 2dhfB1 GLY 164 HA2 0.08 -0.03 0.33 -0.51 4.01 3.87 2dhfB1 GLY 164 HA3 0.13 0.15 0.46 -0.51 4.01 4.23 2dhfB1 VAL 165 H 0.18 0.40 -0.28 -0.55 8.24 7.99 2dhfB1 VAL 165 HA 0.13 0.07 0.92 -0.75 4.13 4.49 2dhfB1 VAL 165 HB 0.21 0.00 0.07 -0.04 2.12 2.36 2dhfB1 VAL 165 HG13 0.15 0.04 -0.20 -0.04 0.97 0.93 2dhfB1 VAL 165 HG23 0.38 0.05 -0.18 -0.04 0.95 1.16 2dhfB1 LEU 166 H 0.04 0.15 0.09 -0.55 8.37 8.10 2dhfB1 LEU 166 HA 0.08 -0.05 0.39 -0.75 4.35 4.01 2dhfB1 LEU 166 HB2 0.26 0.03 0.10 -0.04 1.64 1.99 2dhfB1 LEU 166 HB3 0.12 -0.06 0.08 -0.04 1.64 1.74 2dhfB1 LEU 166 HG 0.07 0.03 0.03 -0.04 1.64 1.73 2dhfB1 LEU 166 HD13 0.14 0.00 0.02 -0.04 0.93 1.05 2dhfB1 LEU 166 HD23 0.06 -0.01 0.02 -0.04 0.89 0.93 2dhfB1 SER 167 H 0.06 0.00 0.23 -0.55 8.46 8.20 2dhfB1 SER 167 HA 0.06 0.31 0.86 -0.75 4.49 4.96 2dhfB1 SER 167 HB2 0.02 -0.09 0.11 -0.04 3.95 3.96 2dhfB1 SER 167 HB3 0.02 0.05 0.16 -0.04 3.93 4.12 2dhfB1 ASP 168 H 0.02 -0.06 0.04 -0.55 8.40 7.85 2dhfB1 ASP 168 HA -0.04 0.08 0.60 -0.75 4.63 4.51 2dhfB1 ASP 168 HB2 -0.02 -0.05 0.05 -0.04 2.71 2.65 2dhfB1 ASP 168 HB3 -0.05 0.14 0.05 -0.04 2.70 2.80 2dhfB1 VAL 169 H -0.08 0.05 0.19 -0.55 8.24 7.84 2dhfB1 VAL 169 HA -0.21 0.10 0.56 -0.75 4.13 3.82 2dhfB1 VAL 169 HB -0.10 -0.08 0.19 -0.04 2.12 2.09 2dhfB1 VAL 169 HG13 -0.14 -0.00 -0.04 -0.04 0.97 0.75 2dhfB1 VAL 169 HG23 -0.09 0.00 0.05 -0.04 0.95 0.88 2dhfB1 GLN 170 H -0.49 1.11 0.55 -0.55 8.47 9.10 2dhfB1 GLN 170 HA -0.30 0.18 0.98 -0.75 4.36 4.46 2dhfB1 GLN 170 HB2 -1.80 -0.10 -0.03 -0.04 2.15 0.18 2dhfB1 GLN 170 HB3 -0.59 -0.08 0.09 -0.04 2.02 1.39 2dhfB1 GLN 170 HG2 -0.59 0.16 -0.04 -0.04 2.40 1.88 2dhfB1 GLN 170 HG3 -0.57 -0.08 -0.07 -0.04 2.39 1.63 2dhfB1 GLN 170 HE21 -0.04 -0.17 -0.13 -0.04 6.97 6.59 2dhfB1 GLN 170 HE22 -0.15 0.68 -0.50 -0.04 7.69 7.67 2dhfB1 GLU 171 H -0.26 0.26 0.20 -0.55 8.60 8.25 2dhfB1 GLU 171 HA -0.14 0.41 0.87 -0.75 4.29 4.68 2dhfB1 GLU 171 HB2 -0.11 0.00 -0.20 -0.04 2.09 1.74 2dhfB1 GLU 171 HB3 -0.06 -0.06 -0.09 -0.04 1.99 1.74 2dhfB1 GLU 171 HG2 -0.02 -0.14 -0.32 -0.04 2.34 1.81 2dhfB1 GLU 171 HG3 -0.06 0.07 -0.26 -0.04 2.34 2.05 2dhfB1 GLU 172 H 0.07 0.82 0.29 -0.55 8.60 9.24 2dhfB1 GLU 172 HA 0.06 0.11 0.71 -0.75 4.29 4.41 2dhfB1 GLU 172 HB2 0.15 0.10 0.03 -0.04 2.09 2.32 2dhfB1 GLU 172 HB3 0.31 0.01 -0.07 -0.04 1.99 2.20 2dhfB1 GLU 172 HG2 0.07 0.03 -0.09 -0.04 2.34 2.31 2dhfB1 GLU 172 HG3 0.08 0.05 0.01 -0.04 2.34 2.43 2dhfB1 LYS 173 H 0.05 0.19 0.14 -0.55 8.42 8.25 2dhfB1 LYS 173 HA 0.04 0.08 0.34 -0.75 4.32 4.02 2dhfB1 LYS 173 HB2 0.06 0.09 -0.12 -0.04 1.87 1.86 2dhfB1 LYS 173 HB3 0.06 0.06 0.18 -0.04 1.79 2.04 2dhfB1 LYS 173 HG2 0.05 0.04 0.07 -0.04 1.46 1.57 2dhfB1 LYS 173 HG3 0.06 -0.13 -0.04 -0.04 1.46 1.30 2dhfB1 LYS 173 HD2 0.06 0.01 -0.20 -0.04 1.69 1.52 2dhfB1 LYS 173 HD3 0.06 0.02 -0.03 -0.04 1.68 1.68 2dhfB1 LYS 173 HE2 0.06 0.05 0.04 -0.04 2.99 3.09 2dhfB1 LYS 173 HE3 0.05 -0.03 0.04 -0.04 2.99 3.00 2dhfB1 GLY 174 H 0.03 0.02 -0.54 -0.55 8.43 7.39 2dhfB1 GLY 174 HA2 0.01 -0.01 0.18 -0.51 4.01 3.68 2dhfB1 GLY 174 HA3 0.02 0.11 0.34 -0.51 4.01 3.97 2dhfB1 ILE 175 H 0.05 0.63 -0.32 -0.55 8.25 8.06 2dhfB1 ILE 175 HA 0.03 0.14 0.84 -0.75 4.18 4.44 2dhfB1 ILE 175 HB 0.07 0.06 0.07 -0.04 1.89 2.04 2dhfB1 ILE 175 HG12 0.16 -0.00 -0.09 -0.04 1.49 1.52 2dhfB1 ILE 175 HG13 0.10 0.12 -0.19 -0.04 1.21 1.20 2dhfB1 ILE 175 HG23 0.04 -0.02 -0.20 -0.04 0.93 0.72 2dhfB1 ILE 175 HD13 0.17 -0.02 -0.06 -0.04 0.88 0.93 2dhfB1 LYS 176 H -0.01 0.21 0.18 -0.55 8.42 8.25 2dhfB1 LYS 176 HA -0.13 0.34 1.18 -0.75 4.32 4.96 2dhfB1 LYS 176 HB2 -0.06 -0.02 0.18 -0.04 1.87 1.92 2dhfB1 LYS 176 HB3 -0.12 0.06 0.08 -0.04 1.79 1.77 2dhfB1 LYS 176 HG2 -0.11 0.06 -0.13 -0.04 1.46 1.23 2dhfB1 LYS 176 HG3 -0.06 -0.05 -0.20 -0.04 1.46 1.11 2dhfB1 LYS 176 HD2 -0.06 0.00 0.01 -0.04 1.69 1.61 2dhfB1 LYS 176 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.54 2dhfB1 LYS 176 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2dhfB1 LYS 176 HE3 -0.06 -0.01 -0.10 -0.04 2.99 2.78 2dhfB1 TYR 177 H -0.42 0.60 0.29 -0.55 8.29 8.21 2dhfB1 TYR 177 HA -0.23 0.38 0.90 -0.75 4.56 4.85 2dhfB1 TYR 177 HB2 -0.36 0.01 -0.09 -0.04 3.06 2.58 2dhfB1 TYR 177 HB3 -0.31 -0.05 -0.16 -0.04 2.98 2.42 2dhfB1 TYR 177 HD2 -0.47 0.04 -0.30 -0.04 7.15 6.38 2dhfB1 TYR 177 HE2 -0.18 0.01 -0.19 -0.04 6.85 6.45 2dhfB1 LYS 178 H -0.15 0.44 0.25 -0.55 8.42 8.40 2dhfB1 LYS 178 HA -0.39 0.13 0.75 -0.75 4.32 4.07 2dhfB1 LYS 178 HB2 -0.14 -0.05 -0.10 -0.04 1.87 1.54 2dhfB1 LYS 178 HB3 -0.10 -0.03 0.04 -0.04 1.79 1.66 2dhfB1 LYS 178 HG2 -0.08 0.20 -0.11 -0.04 1.46 1.42 2dhfB1 LYS 178 HG3 -0.12 -0.03 -0.05 -0.04 1.46 1.22 2dhfB1 LYS 178 HD2 -0.04 0.06 -0.08 -0.04 1.69 1.59 2dhfB1 LYS 178 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.49 2dhfB1 LYS 178 HE2 -0.07 -0.03 -0.04 -0.04 2.99 2.81 2dhfB1 LYS 178 HE3 -0.04 -0.01 -0.10 -0.04 2.99 2.80 2dhfB1 PHE 179 H -0.27 0.24 0.09 -0.55 8.34 7.86 2dhfB1 PHE 179 HA -0.06 0.07 0.64 -0.75 4.62 4.51 2dhfB1 PHE 179 HB2 -0.09 0.19 0.08 -0.04 3.15 3.30 2dhfB1 PHE 179 HB3 -0.11 0.05 -0.02 -0.04 3.06 2.95 2dhfB1 PHE 179 HD2 -0.27 0.11 -0.04 -0.04 7.28 7.03 2dhfB1 PHE 179 HE2 -0.21 -0.04 -0.04 -0.04 7.38 7.05 2dhfB1 PHE 179 HZ 0.03 -0.03 -0.06 -0.04 7.32 7.21 2dhfB1 GLU 180 H 0.15 0.55 0.35 -0.55 8.60 9.10 2dhfB1 GLU 180 HA -0.04 0.24 0.89 -0.75 4.29 4.63 2dhfB1 GLU 180 HB2 0.10 -0.05 0.02 -0.04 2.09 2.12 2dhfB1 GLU 180 HB3 -0.23 -0.05 0.02 -0.04 1.99 1.69 2dhfB1 GLU 180 HG2 -0.03 0.10 -0.14 -0.04 2.34 2.22 2dhfB1 GLU 180 HG3 0.01 0.03 -0.31 -0.04 2.34 2.03 2dhfB1 VAL 181 H -0.28 0.30 0.18 -0.55 8.24 7.89 2dhfB1 VAL 181 HA -0.38 0.32 0.96 -0.75 4.13 4.27 2dhfB1 VAL 181 HB -0.27 0.01 0.10 -0.04 2.12 1.92 2dhfB1 VAL 181 HG13 -1.02 0.01 -0.14 -0.04 0.97 -0.21 2dhfB1 VAL 181 HG23 -0.34 -0.00 -0.23 -0.04 0.95 0.34 2dhfB1 TYR 182 H 0.01 0.81 0.40 -0.55 8.29 8.96 2dhfB1 TYR 182 HA -0.01 0.23 1.03 -0.75 4.56 5.06 2dhfB1 TYR 182 HB2 -0.06 -0.05 0.02 -0.04 3.06 2.93 2dhfB1 TYR 182 HB3 0.14 -0.04 0.00 -0.04 2.98 3.04 2dhfB1 TYR 182 HD2 -0.02 0.04 -0.21 -0.04 7.15 6.91 2dhfB1 TYR 182 HE2 -0.02 0.00 -0.14 -0.04 6.85 6.65 2dhfB1 GLU 183 H 0.22 0.33 0.33 -0.55 8.60 8.95 2dhfB1 GLU 183 HA 0.18 0.32 1.07 -0.75 4.29 5.11 2dhfB1 GLU 183 HB2 0.10 0.02 -0.03 -0.04 2.09 2.13 2dhfB1 GLU 183 HB3 0.10 0.02 0.10 -0.04 1.99 2.17 2dhfB1 GLU 183 HG2 0.13 -0.07 -0.15 -0.04 2.34 2.21 2dhfB1 GLU 183 HG3 0.28 0.11 0.04 -0.04 2.34 2.72 2dhfB1 LYS 184 H 0.12 0.68 0.42 -0.55 8.42 9.09 2dhfB1 LYS 184 HA -0.12 0.20 0.75 -0.75 4.32 4.41 2dhfB1 LYS 184 HB2 -1.16 -0.01 -0.08 -0.04 1.87 0.58 2dhfB1 LYS 184 HB3 -0.51 0.04 0.08 -0.04 1.79 1.36 2dhfB1 LYS 184 HG2 -0.17 -0.02 -0.20 -0.04 1.46 1.03 2dhfB1 LYS 184 HG3 -0.33 -0.01 0.04 -0.04 1.46 1.11 2dhfB1 LYS 184 HD2 -0.29 -0.06 -0.03 -0.04 1.69 1.27 2dhfB1 LYS 184 HD3 -0.83 -0.05 -0.06 -0.04 1.68 0.70 2dhfB1 LYS 184 HE2 0.02 -0.02 -0.14 -0.04 2.99 2.81 2dhfB1 LYS 184 HE3 -0.05 0.13 -0.04 -0.04 2.99 2.98 2dhfB1 ASN 185 H -0.05 0.22 0.11 -0.55 8.53 8.27 2dhfB1 ASN 185 HA 0.07 0.23 0.80 -0.75 4.76 5.10 2dhfB1 ASN 185 HB2 -0.02 0.01 0.06 -0.04 2.88 2.88 2dhfB1 ASN 185 HB3 -0.04 -0.01 0.06 -0.04 2.79 2.76 2dhfB1 ASN 185 HD21 -0.03 0.02 -0.14 -0.04 7.03 6.84 2dhfB1 ASN 185 HD22 -0.01 0.00 -0.12 -0.04 7.74 7.57