============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 3 0.840 17.495 56.392 14.112 -99.200 -91.000 PHE 16 1.000 9.430 51.649 13.147 -99.200 -91.000 PHE 29 1.000 -12.184 57.174 14.850 -99.200 -91.000 PHE 42 1.000 1.794 47.254 11.494 -99.200 -91.000 TRP 56 1.040 -4.144 57.311 13.668 -99.200 -91.000 TRP6 56 1.020 -5.928 57.109 15.211 -99.200 -91.000 TYR 69 0.840 12.207 42.347 8.406 -99.200 -91.000 TYR 75 0.840 6.203 62.698 17.199 -99.200 -91.000 TYR 80 0.840 -2.511 55.160 25.951 -99.200 -91.000 TYR 81 0.840 -0.472 49.677 30.233 -99.200 -91.000 TYR 90 0.840 7.353 54.905 4.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dm3A1 ASP 4 HA -0.08 -0.08 0.21 -0.75 4.63 3.92 3dm3A1 ASP 4 HB2 -0.03 -0.02 0.06 -0.04 2.71 2.68 3dm3A1 ASP 4 HB3 -0.08 -0.03 0.06 -0.04 2.70 2.61 3dm3A1 THR 5 H -0.10 0.08 0.09 -0.55 8.28 7.80 3dm3A1 THR 5 HA 0.02 0.35 0.91 -0.75 4.39 4.92 3dm3A1 THR 5 HB -0.01 -0.05 0.04 -0.04 4.32 4.26 3dm3A1 THR 5 HG23 0.08 -0.01 -0.18 -0.04 1.22 1.07 3dm3A1 TYR 6 H 0.22 0.60 0.37 -0.55 8.29 8.93 3dm3A1 TYR 6 HA 0.05 0.15 0.90 -0.75 4.56 4.91 3dm3A1 TYR 6 HB2 0.09 0.02 -0.07 -0.04 3.06 3.06 3dm3A1 TYR 6 HB3 0.03 0.06 -0.17 -0.04 2.98 2.86 3dm3A1 TYR 6 HD2 0.04 -0.02 -0.05 -0.04 7.15 7.08 3dm3A1 TYR 6 HE2 0.03 0.01 -0.04 -0.04 6.85 6.80 3dm3A1 ASN 7 H 0.16 0.18 0.13 -0.55 8.53 8.46 3dm3A1 ASN 7 HA 0.10 0.09 0.59 -0.75 4.76 4.79 3dm3A1 ASN 7 HB2 0.06 -0.00 0.06 -0.04 2.88 2.96 3dm3A1 ASN 7 HB3 0.05 -0.09 0.07 -0.04 2.79 2.79 3dm3A1 ASN 7 HD21 0.04 0.06 0.01 -0.04 7.03 7.11 3dm3A1 ASN 7 HD22 0.05 0.02 0.02 -0.04 7.74 7.79 3dm3A1 ILE 8 H 0.03 0.15 0.11 -0.55 8.25 7.99 3dm3A1 ILE 8 HA -0.15 0.11 0.15 -0.75 4.18 3.55 3dm3A1 ILE 8 HB -0.06 -0.11 -0.16 -0.04 1.89 1.52 3dm3A1 ILE 8 HG12 -0.39 0.04 -0.15 -0.04 1.49 0.94 3dm3A1 ILE 8 HG13 -0.00 -0.01 0.04 -0.04 1.21 1.20 3dm3A1 ILE 8 HG23 -0.22 0.01 -0.39 -0.04 0.93 0.29 3dm3A1 ILE 8 HD13 -0.03 0.00 -0.21 -0.04 0.88 0.60 3dm3A1 GLY 9 H -0.01 -0.10 -0.57 -0.55 8.43 7.20 3dm3A1 GLY 9 HA2 -0.05 0.13 0.28 -0.51 4.01 3.87 3dm3A1 GLY 9 HA3 -0.01 0.08 0.20 -0.51 4.01 3.76 3dm3A1 GLU 10 H 0.01 0.64 -0.34 -0.55 8.60 8.36 3dm3A1 GLU 10 HA -0.00 0.16 0.71 -0.75 4.29 4.40 3dm3A1 GLU 10 HB2 0.17 0.00 -0.01 -0.04 2.09 2.21 3dm3A1 GLU 10 HB3 0.11 0.01 0.11 -0.04 1.99 2.17 3dm3A1 GLU 10 HG2 0.06 0.05 -0.03 -0.04 2.34 2.39 3dm3A1 GLU 10 HG3 0.08 -0.13 0.01 -0.04 2.34 2.26 3dm3A1 LEU 11 H -0.09 0.29 -0.30 -0.55 8.37 7.71 3dm3A1 LEU 11 HA -0.28 0.04 0.38 -0.75 4.35 3.73 3dm3A1 LEU 11 HB2 -0.18 0.15 -0.01 -0.04 1.64 1.56 3dm3A1 LEU 11 HB3 -0.19 -0.05 -0.10 -0.04 1.64 1.26 3dm3A1 LEU 11 HG -0.12 -0.01 -0.16 -0.04 1.64 1.31 3dm3A1 LEU 11 HD13 -0.38 -0.02 -0.17 -0.04 0.93 0.32 3dm3A1 LEU 11 HD23 -0.18 0.00 -0.19 -0.04 0.89 0.48 3dm3A1 SER 12 H -0.20 0.21 0.09 -0.55 8.46 8.02 3dm3A1 SER 12 HA -0.11 0.15 0.61 -0.75 4.49 4.38 3dm3A1 SER 12 HB2 -0.12 -0.06 -0.05 -0.04 3.95 3.68 3dm3A1 SER 12 HB3 -0.09 0.07 -0.00 -0.04 3.93 3.87 3dm3A1 PRO 13 HA -0.20 0.04 0.14 -0.51 4.44 3.91 3dm3A1 PRO 13 HB2 -0.08 0.05 0.01 -0.04 2.28 2.22 3dm3A1 PRO 13 HB3 -0.11 -0.20 0.09 -0.04 2.02 1.76 3dm3A1 PRO 13 HG2 -0.07 0.05 0.02 -0.04 2.03 1.98 3dm3A1 PRO 13 HG3 -0.10 0.05 -0.15 -0.04 2.03 1.78 3dm3A1 PRO 13 HD2 -0.08 0.12 0.14 -0.04 3.68 3.82 3dm3A1 PRO 13 HD3 -0.09 0.18 0.10 -0.04 3.65 3.80 3dm3A1 GLY 14 H -0.35 0.61 0.47 -0.55 8.43 8.60 3dm3A1 GLY 14 HA2 -0.00 -0.05 0.40 -0.51 4.01 3.84 3dm3A1 GLY 14 HA3 -0.03 0.09 0.61 -0.51 4.01 4.18 3dm3A1 MET 15 H -0.38 0.26 0.28 -0.55 8.47 8.08 3dm3A1 MET 15 HA 0.07 0.12 0.72 -0.75 4.52 4.67 3dm3A1 MET 15 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 3dm3A1 MET 15 HB3 -0.06 0.10 -0.26 -0.04 2.03 1.76 3dm3A1 MET 15 HG2 -0.17 0.12 -0.03 -0.04 2.63 2.51 3dm3A1 MET 15 HG3 -0.11 -0.05 -0.41 -0.04 2.56 1.94 3dm3A1 MET 15 HE3 -0.46 0.01 -0.10 -0.04 2.10 1.51 3dm3A1 THR 16 H 0.09 0.24 0.20 -0.55 8.28 8.26 3dm3A1 THR 16 HA 0.11 0.27 0.89 -0.75 4.39 4.90 3dm3A1 THR 16 HB 0.11 0.00 0.14 -0.04 4.32 4.53 3dm3A1 THR 16 HG23 0.08 -0.02 -0.18 -0.04 1.22 1.06 3dm3A1 ALA 17 H 0.08 0.57 0.33 -0.55 8.40 8.84 3dm3A1 ALA 17 HA 0.16 0.17 0.71 -0.75 4.34 4.63 3dm3A1 ALA 17 HB3 0.15 0.03 -0.13 -0.04 1.41 1.41 3dm3A1 THR 18 H 0.21 0.35 0.25 -0.55 8.28 8.54 3dm3A1 THR 18 HA -0.16 0.35 1.07 -0.75 4.39 4.89 3dm3A1 THR 18 HB 0.06 0.28 0.14 -0.04 4.32 4.76 3dm3A1 THR 18 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.98 3dm3A1 PHE 19 H -0.57 0.64 0.41 -0.55 8.34 8.26 3dm3A1 PHE 19 HA 0.06 0.15 0.81 -0.75 4.62 4.89 3dm3A1 PHE 19 HB2 0.02 -0.06 0.06 -0.04 3.15 3.13 3dm3A1 PHE 19 HB3 0.06 0.04 -0.20 -0.04 3.06 2.92 3dm3A1 PHE 19 HD2 -0.02 -0.00 -0.42 -0.04 7.28 6.80 3dm3A1 PHE 19 HE2 -0.05 -0.01 -0.25 -0.04 7.38 7.03 3dm3A1 PHE 19 HZ -0.09 -0.02 -0.26 -0.04 7.32 6.91 3dm3A1 GLU 20 H 0.22 0.24 0.24 -0.55 8.60 8.75 3dm3A1 GLU 20 HA -0.02 0.32 1.05 -0.75 4.29 4.88 3dm3A1 GLU 20 HB2 0.14 -0.07 0.03 -0.04 2.09 2.15 3dm3A1 GLU 20 HB3 0.04 0.06 0.10 -0.04 1.99 2.14 3dm3A1 GLU 20 HG2 0.04 0.03 0.00 -0.04 2.34 2.37 3dm3A1 GLU 20 HG3 0.06 -0.13 -0.53 -0.04 2.34 1.70 3dm3A1 GLY 21 H -0.46 0.54 0.35 -0.55 8.43 8.32 3dm3A1 GLY 21 HA2 -0.35 0.02 0.43 -0.51 4.01 3.60 3dm3A1 GLY 21 HA3 -0.09 0.05 0.30 -0.51 4.01 3.75 3dm3A1 GLU 22 H -0.04 0.54 0.38 -0.55 8.60 8.94 3dm3A1 GLU 22 HA -0.05 0.33 0.95 -0.75 4.29 4.77 3dm3A1 GLU 22 HB2 0.27 -0.04 0.10 -0.04 2.09 2.38 3dm3A1 GLU 22 HB3 0.09 0.01 0.18 -0.04 1.99 2.23 3dm3A1 GLU 22 HG2 0.05 0.02 -0.27 -0.04 2.34 2.11 3dm3A1 GLU 22 HG3 0.10 0.15 -0.10 -0.04 2.34 2.45 3dm3A1 VAL 23 H -0.01 0.64 0.29 -0.55 8.24 8.61 3dm3A1 VAL 23 HA 0.09 0.25 0.80 -0.75 4.13 4.52 3dm3A1 VAL 23 HB -0.08 -0.02 0.22 -0.04 2.12 2.20 3dm3A1 VAL 23 HG13 -0.03 -0.03 -0.22 -0.04 0.97 0.65 3dm3A1 VAL 23 HG23 -0.22 0.03 -0.07 -0.04 0.95 0.65 3dm3A1 ILE 24 H 0.07 0.49 0.36 -0.55 8.25 8.62 3dm3A1 ILE 24 HA 0.03 0.18 1.00 -0.75 4.18 4.63 3dm3A1 ILE 24 HB 0.02 0.00 0.11 -0.04 1.89 1.98 3dm3A1 ILE 24 HG12 0.04 0.09 -0.00 -0.04 1.49 1.59 3dm3A1 ILE 24 HG13 0.03 -0.01 -0.15 -0.04 1.21 1.04 3dm3A1 ILE 24 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 3dm3A1 ILE 24 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.75 3dm3A1 SER 25 H 0.07 0.26 0.23 -0.55 8.46 8.47 3dm3A1 SER 25 HA 0.03 0.13 0.53 -0.75 4.49 4.42 3dm3A1 SER 25 HB2 0.02 0.05 0.10 -0.04 3.95 4.07 3dm3A1 SER 25 HB3 0.02 0.17 -0.05 -0.04 3.93 4.03 3dm3A1 ALA 26 H 0.03 0.32 0.24 -0.55 8.40 8.44 3dm3A1 ALA 26 HA 0.12 0.12 0.84 -0.75 4.34 4.66 3dm3A1 ALA 26 HB3 0.05 0.02 -0.04 -0.04 1.41 1.41 3dm3A1 LEU 27 H 0.06 0.73 0.39 -0.55 8.37 9.01 3dm3A1 LEU 27 HA 0.01 0.17 0.92 -0.75 4.35 4.69 3dm3A1 LEU 27 HB2 -0.01 -0.09 0.10 -0.04 1.64 1.61 3dm3A1 LEU 27 HB3 -0.01 0.09 0.03 -0.04 1.64 1.72 3dm3A1 LEU 27 HG 0.01 -0.09 -0.47 -0.04 1.64 1.04 3dm3A1 LEU 27 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3dm3A1 LEU 27 HD23 0.00 0.03 0.06 -0.04 0.89 0.94 3dm3A1 PRO 28 HA 0.01 0.07 0.48 -0.51 4.44 4.49 3dm3A1 PRO 28 HB2 0.01 0.07 0.10 -0.04 2.28 2.42 3dm3A1 PRO 28 HB3 0.01 0.00 0.14 -0.04 2.02 2.13 3dm3A1 PRO 28 HG2 0.01 0.07 -0.03 -0.04 2.03 2.03 3dm3A1 PRO 28 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 3dm3A1 PRO 28 HD2 0.00 0.06 0.22 -0.04 3.68 3.93 3dm3A1 PRO 28 HD3 0.01 0.14 0.21 -0.04 3.65 3.96 3dm3A1 ILE 29 H 0.01 0.06 0.19 -0.55 8.25 7.97 3dm3A1 ILE 29 HA 0.01 0.34 0.63 -0.75 4.18 4.41 3dm3A1 ILE 29 HB 0.02 -0.05 0.11 -0.04 1.89 1.93 3dm3A1 ILE 29 HG12 0.01 0.04 0.01 -0.04 1.49 1.51 3dm3A1 ILE 29 HG13 0.01 -0.06 0.12 -0.04 1.21 1.25 3dm3A1 ILE 29 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.70 3dm3A1 ILE 29 HD13 0.01 0.03 -0.05 -0.04 0.88 0.84 3dm3A1 LYS 30 H 0.05 0.52 0.41 -0.55 8.42 8.84 3dm3A1 LYS 30 HA 0.07 0.12 0.87 -0.75 4.32 4.62 3dm3A1 LYS 30 HB2 0.05 0.05 0.01 -0.04 1.87 1.93 3dm3A1 LYS 30 HB3 0.06 -0.01 0.14 -0.04 1.79 1.95 3dm3A1 LYS 30 HG2 0.08 -0.05 -0.09 -0.04 1.46 1.35 3dm3A1 LYS 30 HG3 0.27 -0.02 -0.45 -0.04 1.46 1.22 3dm3A1 LYS 30 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 3dm3A1 LYS 30 HD3 0.09 -0.03 -0.07 -0.04 1.68 1.63 3dm3A1 LYS 30 HE2 0.13 0.27 0.10 -0.04 2.99 3.45 3dm3A1 LYS 30 HE3 0.07 0.00 0.18 -0.04 2.99 3.20 3dm3A1 GLU 31 H 0.09 0.17 0.16 -0.55 8.60 8.47 3dm3A1 GLU 31 HA 0.02 0.33 1.01 -0.75 4.29 4.89 3dm3A1 GLU 31 HB2 0.04 -0.03 0.10 -0.04 2.09 2.16 3dm3A1 GLU 31 HB3 -0.01 -0.00 -0.00 -0.04 1.99 1.94 3dm3A1 GLU 31 HG2 -0.02 0.08 -0.02 -0.04 2.34 2.34 3dm3A1 GLU 31 HG3 0.02 -0.03 -0.11 -0.04 2.34 2.18 3dm3A1 PHE 32 H -0.36 0.51 0.25 -0.55 8.34 8.19 3dm3A1 PHE 32 HA 0.04 0.11 0.67 -0.75 4.62 4.68 3dm3A1 PHE 32 HB2 0.06 0.05 -0.01 -0.04 3.15 3.20 3dm3A1 PHE 32 HB3 0.06 0.10 -0.22 -0.04 3.06 2.96 3dm3A1 PHE 32 HD2 0.08 0.09 -0.41 -0.04 7.28 7.01 3dm3A1 PHE 32 HE2 0.18 0.01 -0.23 -0.04 7.38 7.29 3dm3A1 PHE 32 HZ 0.41 0.01 -0.08 -0.04 7.32 7.62 3dm3A1 LYS 33 H 0.15 0.16 0.15 -0.55 8.42 8.32 3dm3A1 LYS 33 HA -0.01 0.16 0.81 -0.75 4.32 4.53 3dm3A1 LYS 33 HB2 0.05 -0.05 0.13 -0.04 1.87 1.96 3dm3A1 LYS 33 HB3 0.05 0.03 -0.01 -0.04 1.79 1.82 3dm3A1 LYS 33 HG2 0.01 0.12 -0.05 -0.04 1.46 1.50 3dm3A1 LYS 33 HG3 0.00 -0.05 -0.05 -0.04 1.46 1.32 3dm3A1 LYS 33 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.62 3dm3A1 LYS 33 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 3dm3A1 LYS 33 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 3dm3A1 LYS 33 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 3dm3A1 ARG 34 H 0.01 0.65 0.24 -0.55 8.46 8.81 3dm3A1 ARG 34 HA 0.13 0.17 0.71 -0.75 4.34 4.59 3dm3A1 ARG 34 HB2 0.02 -0.05 0.01 -0.04 1.90 1.84 3dm3A1 ARG 34 HB3 0.05 -0.11 0.13 -0.04 1.80 1.83 3dm3A1 ARG 34 HG2 0.20 0.03 -0.06 -0.04 1.67 1.80 3dm3A1 ARG 34 HG3 -0.01 0.05 -0.10 -0.04 1.67 1.58 3dm3A1 ARG 34 HD2 -0.02 -0.03 -0.18 -0.04 3.22 2.95 3dm3A1 ARG 34 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 3dm3A1 ALA 35 H 0.04 0.15 0.16 -0.55 8.40 8.20 3dm3A1 ALA 35 HA 0.02 0.15 0.43 -0.75 4.34 4.20 3dm3A1 ALA 35 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 3dm3A1 ASP 36 H 0.01 0.02 -0.16 -0.55 8.40 7.73 3dm3A1 ASP 36 HA 0.00 0.18 0.51 -0.75 4.63 4.57 3dm3A1 ASP 36 HB2 -0.00 0.06 0.16 -0.04 2.71 2.89 3dm3A1 ASP 36 HB3 -0.00 0.00 0.09 -0.04 2.70 2.74 3dm3A1 GLY 37 H 0.01 0.36 -0.82 -0.55 8.43 7.44 3dm3A1 GLY 37 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 3dm3A1 GLY 37 HA3 0.00 0.11 0.47 -0.51 4.01 4.08 3dm3A1 SER 38 H -0.01 -0.02 -0.55 -0.55 8.46 7.33 3dm3A1 SER 38 HA -0.02 0.14 0.47 -0.75 4.49 4.32 3dm3A1 SER 38 HB2 -0.03 0.03 0.03 -0.04 3.95 3.95 3dm3A1 SER 38 HB3 -0.02 0.07 0.02 -0.04 3.93 3.96 3dm3A1 ILE 39 H -0.05 0.15 0.16 -0.55 8.25 7.96 3dm3A1 ILE 39 HA -0.12 0.16 0.88 -0.75 4.18 4.35 3dm3A1 ILE 39 HB -0.06 -0.04 0.16 -0.04 1.89 1.91 3dm3A1 ILE 39 HG12 -0.04 0.02 -0.08 -0.04 1.49 1.36 3dm3A1 ILE 39 HG13 -0.03 0.00 -0.05 -0.04 1.21 1.09 3dm3A1 ILE 39 HG23 -0.09 0.01 -0.13 -0.04 0.93 0.67 3dm3A1 ILE 39 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 3dm3A1 GLY 40 H -0.51 1.00 0.45 -0.55 8.43 8.83 3dm3A1 GLY 40 HA2 -0.32 0.03 0.65 -0.51 4.01 3.86 3dm3A1 GLY 40 HA3 -1.40 0.02 0.35 -0.51 4.01 2.47 3dm3A1 LYS 41 H 0.01 0.09 0.30 -0.55 8.42 8.27 3dm3A1 LYS 41 HA 0.02 0.34 0.96 -0.75 4.32 4.88 3dm3A1 LYS 41 HB2 0.05 -0.19 0.17 -0.04 1.87 1.86 3dm3A1 LYS 41 HB3 0.04 0.09 0.00 -0.04 1.79 1.88 3dm3A1 LYS 41 HG2 -0.03 0.08 -0.07 -0.04 1.46 1.40 3dm3A1 LYS 41 HG3 -0.06 -0.00 -0.46 -0.04 1.46 0.89 3dm3A1 LYS 41 HD2 0.01 -0.04 -0.15 -0.04 1.69 1.47 3dm3A1 LYS 41 HD3 0.01 0.04 -0.11 -0.04 1.68 1.58 3dm3A1 LYS 41 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.85 3dm3A1 LYS 41 HE3 -0.02 0.00 -0.10 -0.04 2.99 2.83 3dm3A1 LEU 42 H 0.14 0.51 0.38 -0.55 8.37 8.86 3dm3A1 LEU 42 HA -0.29 0.26 1.08 -0.75 4.35 4.65 3dm3A1 LEU 42 HB2 -0.03 -0.04 -0.03 -0.04 1.64 1.51 3dm3A1 LEU 42 HB3 0.12 0.04 0.12 -0.04 1.64 1.88 3dm3A1 LEU 42 HG -0.19 0.04 -0.30 -0.04 1.64 1.14 3dm3A1 LEU 42 HD13 -0.96 -0.06 0.05 -0.04 0.93 -0.08 3dm3A1 LEU 42 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 3dm3A1 LYS 43 H -0.37 0.40 0.37 -0.55 8.42 8.26 3dm3A1 LYS 43 HA -0.07 0.23 0.59 -0.75 4.32 4.33 3dm3A1 LYS 43 HB2 -0.02 0.03 -0.20 -0.04 1.87 1.64 3dm3A1 LYS 43 HB3 -0.04 -0.05 -0.05 -0.04 1.79 1.60 3dm3A1 LYS 43 HG2 0.07 -0.05 -0.09 -0.04 1.46 1.34 3dm3A1 LYS 43 HG3 0.02 0.16 0.12 -0.04 1.46 1.72 3dm3A1 LYS 43 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 3dm3A1 LYS 43 HD3 0.04 -0.09 -0.01 -0.04 1.68 1.57 3dm3A1 LYS 43 HE2 0.06 -0.08 -0.02 -0.04 2.99 2.91 3dm3A1 LYS 43 HE3 0.03 -0.05 0.01 -0.04 2.99 2.93 3dm3A1 SER 44 H -0.01 0.47 0.33 -0.55 8.46 8.71 3dm3A1 SER 44 HA -0.11 0.21 0.78 -0.75 4.49 4.62 3dm3A1 SER 44 HB2 -0.15 0.01 0.09 -0.04 3.95 3.86 3dm3A1 SER 44 HB3 -0.19 0.00 -0.12 -0.04 3.93 3.59 3dm3A1 PHE 45 H -0.36 0.58 0.43 -0.55 8.34 8.44 3dm3A1 PHE 45 HA -0.02 0.07 0.66 -0.75 4.62 4.58 3dm3A1 PHE 45 HB2 -0.01 0.14 0.22 -0.04 3.15 3.46 3dm3A1 PHE 45 HB3 -0.02 0.05 -0.02 -0.04 3.06 3.03 3dm3A1 PHE 45 HD2 -0.01 0.03 -0.36 -0.04 7.28 6.90 3dm3A1 PHE 45 HE2 0.00 0.00 -0.21 -0.04 7.38 7.13 3dm3A1 PHE 45 HZ -0.01 -0.01 -0.17 -0.04 7.32 7.09 3dm3A1 ILE 46 H 0.17 0.47 0.32 -0.55 8.25 8.66 3dm3A1 ILE 46 HA -0.03 0.27 1.12 -0.75 4.18 4.78 3dm3A1 ILE 46 HB 0.04 -0.06 0.09 -0.04 1.89 1.92 3dm3A1 ILE 46 HG12 -0.04 0.01 -0.13 -0.04 1.49 1.29 3dm3A1 ILE 46 HG13 -0.00 -0.06 -0.26 -0.04 1.21 0.85 3dm3A1 ILE 46 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.69 3dm3A1 ILE 46 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 3dm3A1 VAL 47 H 0.01 0.61 0.34 -0.55 8.24 8.66 3dm3A1 VAL 47 HA 0.11 0.32 0.92 -0.75 4.13 4.73 3dm3A1 VAL 47 HB 0.12 -0.02 -0.02 -0.04 2.12 2.16 3dm3A1 VAL 47 HG13 0.11 0.01 -0.42 -0.04 0.97 0.63 3dm3A1 VAL 47 HG23 0.35 0.01 -0.29 -0.04 0.95 0.98 3dm3A1 ARG 48 H 0.03 0.66 0.34 -0.55 8.46 8.94 3dm3A1 ARG 48 HA -0.01 0.25 1.25 -0.75 4.34 5.08 3dm3A1 ARG 48 HB2 0.01 -0.06 -0.08 -0.04 1.90 1.73 3dm3A1 ARG 48 HB3 0.03 -0.01 0.11 -0.04 1.80 1.88 3dm3A1 ARG 48 HG2 0.03 -0.00 -0.22 -0.04 1.67 1.44 3dm3A1 ARG 48 HG3 0.01 0.12 0.01 -0.04 1.67 1.77 3dm3A1 ARG 48 HD2 0.01 0.02 -0.08 -0.04 3.22 3.14 3dm3A1 ARG 48 HD3 0.01 -0.05 -0.08 -0.04 3.22 3.06 3dm3A1 ASP 49 H 0.01 0.62 0.43 -0.55 8.40 8.91 3dm3A1 ASP 49 HA 0.10 0.19 0.92 -0.75 4.63 5.07 3dm3A1 ASP 49 HB2 0.11 -0.05 0.31 -0.04 2.71 3.03 3dm3A1 ASP 49 HB3 0.07 0.28 0.22 -0.04 2.70 3.23 3dm3A1 GLU 50 H 0.07 0.17 0.20 -0.55 8.60 8.49 3dm3A1 GLU 50 HA 0.03 0.14 0.40 -0.75 4.29 4.12 3dm3A1 GLU 50 HB2 0.04 -0.01 0.08 -0.04 2.09 2.15 3dm3A1 GLU 50 HB3 0.03 0.06 0.14 -0.04 1.99 2.18 3dm3A1 GLU 50 HG2 0.06 -0.05 0.11 -0.04 2.34 2.42 3dm3A1 GLU 50 HG3 0.05 0.01 0.10 -0.04 2.34 2.46 3dm3A1 THR 51 H 0.03 -0.10 -0.33 -0.55 8.28 7.33 3dm3A1 THR 51 HA 0.01 0.36 1.05 -0.75 4.39 5.05 3dm3A1 THR 51 HB 0.01 0.11 0.11 -0.04 4.32 4.50 3dm3A1 THR 51 HG23 0.03 0.02 -0.07 -0.04 1.22 1.15 3dm3A1 GLY 52 H -0.00 0.28 0.02 -0.55 8.43 8.18 3dm3A1 GLY 52 HA2 -0.02 0.11 0.27 -0.51 4.01 3.86 3dm3A1 GLY 52 HA3 -0.04 0.15 0.49 -0.51 4.01 4.10 3dm3A1 SER 53 H -0.06 0.31 0.21 -0.55 8.46 8.38 3dm3A1 SER 53 HA -0.06 0.28 1.01 -0.75 4.49 4.97 3dm3A1 SER 53 HB2 -0.03 0.01 0.01 -0.04 3.95 3.89 3dm3A1 SER 53 HB3 -0.02 -0.01 -0.11 -0.04 3.93 3.75 3dm3A1 ILE 54 H -0.09 0.52 0.35 -0.55 8.25 8.47 3dm3A1 ILE 54 HA -0.13 0.13 0.76 -0.75 4.18 4.19 3dm3A1 ILE 54 HB -0.30 0.07 -0.25 -0.04 1.89 1.37 3dm3A1 ILE 54 HG12 -0.18 0.11 -0.38 -0.04 1.49 0.99 3dm3A1 ILE 54 HG13 -0.18 0.12 -0.25 -0.04 1.21 0.86 3dm3A1 ILE 54 HG23 -0.55 -0.01 -0.18 -0.04 0.93 0.15 3dm3A1 ILE 54 HD13 -0.38 -0.00 -0.32 -0.04 0.88 0.15 3dm3A1 ARG 55 H -0.10 0.58 0.35 -0.55 8.46 8.73 3dm3A1 ARG 55 HA -0.11 0.12 0.81 -0.75 4.34 4.40 3dm3A1 ARG 55 HB2 -0.05 -0.02 0.08 -0.04 1.90 1.87 3dm3A1 ARG 55 HB3 -0.06 -0.04 0.20 -0.04 1.80 1.85 3dm3A1 ARG 55 HG2 -0.11 0.03 -0.24 -0.04 1.67 1.31 3dm3A1 ARG 55 HG3 -0.07 0.01 -0.08 -0.04 1.67 1.49 3dm3A1 ARG 55 HD2 -0.01 -0.04 -0.10 -0.04 3.22 3.03 3dm3A1 ARG 55 HD3 -0.02 0.02 -0.11 -0.04 3.22 3.07 3dm3A1 VAL 56 H -0.35 0.78 0.44 -0.55 8.24 8.56 3dm3A1 VAL 56 HA -0.16 0.18 1.04 -0.75 4.13 4.43 3dm3A1 VAL 56 HB -1.40 -0.00 0.12 -0.04 2.12 0.80 3dm3A1 VAL 56 HG13 -0.25 -0.00 -0.20 -0.04 0.97 0.48 3dm3A1 VAL 56 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.67 3dm3A1 THR 57 H -0.11 0.74 0.38 -0.55 8.28 8.74 3dm3A1 THR 57 HA -0.27 0.23 1.13 -0.75 4.39 4.72 3dm3A1 THR 57 HB -0.03 -0.04 0.10 -0.04 4.32 4.31 3dm3A1 THR 57 HG23 -0.82 0.00 -0.07 -0.04 1.22 0.29 3dm3A1 LEU 58 H -0.30 0.99 0.43 -0.55 8.37 8.94 3dm3A1 LEU 58 HA -0.02 0.13 0.93 -0.75 4.35 4.63 3dm3A1 LEU 58 HB2 -0.03 -0.02 -0.06 -0.04 1.64 1.48 3dm3A1 LEU 58 HB3 0.04 -0.03 -0.37 -0.04 1.64 1.24 3dm3A1 LEU 58 HG 0.07 0.01 -0.27 -0.04 1.64 1.41 3dm3A1 LEU 58 HD13 0.21 0.04 -0.16 -0.04 0.93 0.98 3dm3A1 LEU 58 HD23 0.08 0.02 -0.35 -0.04 0.89 0.59 3dm3A1 TRP 59 H 0.24 0.21 0.17 -0.55 7.97 8.04 3dm3A1 TRP 59 HA 0.09 0.43 1.16 -0.75 4.62 5.54 3dm3A1 TRP 59 HB2 0.05 -0.00 0.11 -0.04 3.23 3.35 3dm3A1 TRP 59 HB3 0.08 -0.02 0.12 -0.04 3.23 3.37 3dm3A1 TRP 59 HD1 0.04 0.06 -0.03 -0.04 7.22 7.25 3dm3A1 TRP 59 HE1 0.03 -0.01 -0.06 -0.04 10.20 10.12 3dm3A1 TRP 59 HE3 0.26 0.09 0.10 -0.04 7.59 8.00 3dm3A1 TRP 59 HZ2 0.03 -0.01 -0.05 -0.04 7.44 7.37 3dm3A1 TRP 59 HZ3 0.13 -0.01 -0.08 -0.04 7.13 7.12 3dm3A1 TRP 59 HH2 -0.03 0.00 -0.05 -0.04 7.19 7.07 3dm3A1 ASP 60 H 0.32 0.52 0.35 -0.55 8.40 9.04 3dm3A1 ASP 60 HA 0.09 0.06 0.42 -0.75 4.63 4.44 3dm3A1 ASP 60 HB2 0.13 0.08 -0.05 -0.04 2.71 2.83 3dm3A1 ASP 60 HB3 0.06 -0.01 0.25 -0.04 2.70 2.96 3dm3A1 ASN 61 H 0.07 0.15 0.23 -0.55 8.53 8.43 3dm3A1 ASN 61 HA 0.04 0.08 0.42 -0.75 4.76 4.55 3dm3A1 ASN 61 HB2 0.05 0.01 0.17 -0.04 2.88 3.07 3dm3A1 ASN 61 HB3 0.04 0.04 0.02 -0.04 2.79 2.85 3dm3A1 ASN 61 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 3dm3A1 ASN 61 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 3dm3A1 LEU 62 H 0.11 0.45 -0.15 -0.55 8.37 8.23 3dm3A1 LEU 62 HA 0.08 0.05 0.41 -0.75 4.35 4.13 3dm3A1 LEU 62 HB2 0.13 0.12 0.07 -0.04 1.64 1.91 3dm3A1 LEU 62 HB3 0.09 -0.04 -0.04 -0.04 1.64 1.61 3dm3A1 LEU 62 HG 0.13 0.10 0.03 -0.04 1.64 1.86 3dm3A1 LEU 62 HD13 0.10 0.04 -0.13 -0.04 0.93 0.90 3dm3A1 LEU 62 HD23 0.11 0.01 0.05 -0.04 0.89 1.02 3dm3A1 THR 63 H 0.07 0.48 -0.68 -0.55 8.28 7.60 3dm3A1 THR 63 HA 0.04 0.04 0.20 -0.75 4.39 3.92 3dm3A1 THR 63 HB 0.02 -0.03 -0.07 -0.04 4.32 4.20 3dm3A1 THR 63 HG23 0.03 -0.04 -0.47 -0.04 1.22 0.69 3dm3A1 ASP 64 H 0.04 0.43 -0.63 -0.55 8.40 7.69 3dm3A1 ASP 64 HA 0.02 0.04 0.36 -0.75 4.63 4.30 3dm3A1 ASP 64 HB2 0.03 0.12 0.05 -0.04 2.71 2.87 3dm3A1 ASP 64 HB3 0.02 -0.07 0.05 -0.04 2.70 2.66 3dm3A1 ILE 65 H 0.04 0.40 -0.38 -0.55 8.25 7.76 3dm3A1 ILE 65 HA 0.02 -0.04 0.41 -0.75 4.18 3.81 3dm3A1 ILE 65 HB 0.05 0.05 0.09 -0.04 1.89 2.04 3dm3A1 ILE 65 HG12 0.05 -0.03 0.03 -0.04 1.49 1.49 3dm3A1 ILE 65 HG13 0.05 0.08 0.11 -0.04 1.21 1.42 3dm3A1 ILE 65 HG23 0.02 -0.03 -0.18 -0.04 0.93 0.70 3dm3A1 ILE 65 HD13 0.09 0.01 0.07 -0.04 0.88 1.01 3dm3A1 ASP 66 H -0.00 0.10 0.15 -0.55 8.40 8.10 3dm3A1 ASP 66 HA -0.02 0.15 0.41 -0.75 4.63 4.42 3dm3A1 ASP 66 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 3dm3A1 ASP 66 HB3 -0.01 -0.06 0.21 -0.04 2.70 2.80 3dm3A1 VAL 67 H -0.07 0.51 0.13 -0.55 8.24 8.27 3dm3A1 VAL 67 HA -0.14 0.08 0.67 -0.75 4.13 3.98 3dm3A1 VAL 67 HB -0.32 0.04 -0.04 -0.04 2.12 1.76 3dm3A1 VAL 67 HG13 -0.73 -0.01 -0.16 -0.04 0.97 0.03 3dm3A1 VAL 67 HG23 -0.17 0.01 -0.25 -0.04 0.95 0.51 3dm3A1 GLY 68 H -0.14 0.17 0.17 -0.55 8.43 8.09 3dm3A1 GLY 68 HA2 -0.08 0.16 0.74 -0.51 4.01 4.32 3dm3A1 GLY 68 HA3 -0.06 0.09 0.24 -0.51 4.01 3.78 3dm3A1 ARG 69 H -0.03 0.13 0.08 -0.55 8.46 8.09 3dm3A1 ARG 69 HA -0.02 0.09 0.32 -0.75 4.34 3.97 3dm3A1 ARG 69 HB2 -0.01 -0.00 0.08 -0.04 1.90 1.93 3dm3A1 ARG 69 HB3 0.00 0.09 0.00 -0.04 1.80 1.85 3dm3A1 ARG 69 HG2 0.01 -0.01 -0.26 -0.04 1.67 1.36 3dm3A1 ARG 69 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.54 3dm3A1 ARG 69 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 3dm3A1 ARG 69 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20 3dm3A1 GLY 70 H 0.00 0.70 0.37 -0.55 8.43 8.95 3dm3A1 GLY 70 HA2 0.03 -0.01 0.42 -0.51 4.01 3.94 3dm3A1 GLY 70 HA3 0.01 0.13 0.76 -0.51 4.01 4.40 3dm3A1 ASP 71 H -0.03 0.44 -0.18 -0.55 8.40 8.07 3dm3A1 ASP 71 HA 0.03 0.20 0.57 -0.75 4.63 4.68 3dm3A1 ASP 71 HB2 -0.10 -0.00 0.13 -0.04 2.71 2.69 3dm3A1 ASP 71 HB3 -0.04 0.00 0.00 -0.04 2.70 2.63 3dm3A1 TYR 72 H 0.13 0.57 0.37 -0.55 8.29 8.81 3dm3A1 TYR 72 HA 0.02 0.19 0.85 -0.75 4.56 4.87 3dm3A1 TYR 72 HB2 0.01 0.08 0.10 -0.04 3.06 3.21 3dm3A1 TYR 72 HB3 0.01 -0.13 0.11 -0.04 2.98 2.94 3dm3A1 TYR 72 HD2 0.03 0.00 -0.12 -0.04 7.15 7.02 3dm3A1 TYR 72 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 3dm3A1 VAL 73 H -0.32 0.81 0.38 -0.55 8.24 8.56 3dm3A1 VAL 73 HA -0.00 0.15 1.35 -0.75 4.13 4.87 3dm3A1 VAL 73 HB 0.00 0.06 0.03 -0.04 2.12 2.17 3dm3A1 VAL 73 HG13 -0.10 -0.02 -0.32 -0.04 0.97 0.49 3dm3A1 VAL 73 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 3dm3A1 ARG 74 H 0.03 0.64 0.38 -0.55 8.46 8.95 3dm3A1 ARG 74 HA -0.06 0.25 1.02 -0.75 4.34 4.80 3dm3A1 ARG 74 HB2 0.07 -0.01 -0.04 -0.04 1.90 1.87 3dm3A1 ARG 74 HB3 0.12 -0.07 0.11 -0.04 1.80 1.91 3dm3A1 ARG 74 HG2 0.15 -0.03 -0.23 -0.04 1.67 1.51 3dm3A1 ARG 74 HG3 0.03 0.06 -0.04 -0.04 1.67 1.68 3dm3A1 ARG 74 HD2 0.10 -0.03 -0.09 -0.04 3.22 3.15 3dm3A1 ARG 74 HD3 0.11 0.02 -0.11 -0.04 3.22 3.20 3dm3A1 VAL 75 H -0.45 0.74 0.35 -0.55 8.24 8.34 3dm3A1 VAL 75 HA -0.44 0.25 1.12 -0.75 4.13 4.30 3dm3A1 VAL 75 HB -1.21 -0.03 -0.04 -0.04 2.12 0.80 3dm3A1 VAL 75 HG13 -0.29 0.02 -0.19 -0.04 0.97 0.47 3dm3A1 VAL 75 HG23 0.00 -0.02 -0.27 -0.04 0.95 0.62 3dm3A1 ARG 76 H -0.90 0.33 0.32 -0.55 8.46 7.65 3dm3A1 ARG 76 HA -0.31 0.50 1.11 -0.75 4.34 4.88 3dm3A1 ARG 76 HB2 -0.32 0.01 -0.08 -0.04 1.90 1.46 3dm3A1 ARG 76 HB3 -0.68 -0.08 0.07 -0.04 1.80 1.07 3dm3A1 ARG 76 HG2 -0.04 -0.05 -0.18 -0.04 1.67 1.36 3dm3A1 ARG 76 HG3 -0.03 0.04 -0.20 -0.04 1.67 1.44 3dm3A1 ARG 76 HD2 0.13 0.03 -0.10 -0.04 3.22 3.24 3dm3A1 ARG 76 HD3 0.18 -0.03 -0.09 -0.04 3.22 3.24 3dm3A1 GLY 77 H -0.02 0.47 0.32 -0.55 8.43 8.65 3dm3A1 GLY 77 HA2 0.03 -0.00 0.44 -0.51 4.01 3.97 3dm3A1 GLY 77 HA3 0.02 0.20 0.49 -0.51 4.01 4.21 3dm3A1 TYR 78 H 0.19 0.33 0.30 -0.55 8.29 8.55 3dm3A1 TYR 78 HA 0.02 0.20 0.77 -0.75 4.56 4.79 3dm3A1 TYR 78 HB2 0.02 -0.01 0.13 -0.04 3.06 3.15 3dm3A1 TYR 78 HB3 0.02 -0.07 0.18 -0.04 2.98 3.07 3dm3A1 TYR 78 HD2 0.00 -0.05 -0.18 -0.04 7.15 6.89 3dm3A1 TYR 78 HE2 -0.01 0.00 -0.15 -0.04 6.85 6.65 3dm3A1 ILE 79 H -0.50 0.84 0.51 -0.55 8.25 8.54 3dm3A1 ILE 79 HA -0.18 0.26 1.03 -0.75 4.18 4.53 3dm3A1 ILE 79 HB -0.26 0.03 0.15 -0.04 1.89 1.77 3dm3A1 ILE 79 HG12 -0.07 0.11 0.00 -0.04 1.49 1.49 3dm3A1 ILE 79 HG13 -0.11 -0.03 -0.11 -0.04 1.21 0.91 3dm3A1 ILE 79 HG23 -0.18 -0.03 -0.25 -0.04 0.93 0.43 3dm3A1 ILE 79 HD13 0.02 -0.00 -0.27 -0.04 0.88 0.59 3dm3A1 ARG 80 H -0.17 0.61 0.38 -0.55 8.46 8.73 3dm3A1 ARG 80 HA -0.20 -0.01 0.82 -0.75 4.34 4.19 3dm3A1 ARG 80 HB2 -0.05 -0.03 0.19 -0.04 1.90 1.97 3dm3A1 ARG 80 HB3 -0.11 0.02 -0.13 -0.04 1.80 1.53 3dm3A1 ARG 80 HG2 -0.01 0.01 -0.09 -0.04 1.67 1.54 3dm3A1 ARG 80 HG3 -0.07 0.09 -0.23 -0.04 1.67 1.42 3dm3A1 ARG 80 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 3dm3A1 ARG 80 HD3 0.14 -0.03 -0.06 -0.04 3.22 3.22 3dm3A1 GLU 81 H -0.09 0.11 0.19 -0.55 8.60 8.26 3dm3A1 GLU 81 HA -0.09 0.20 0.63 -0.75 4.29 4.28 3dm3A1 GLU 81 HB2 -0.07 -0.06 0.15 -0.04 2.09 2.06 3dm3A1 GLU 81 HB3 -0.08 0.10 -0.04 -0.04 1.99 1.93 3dm3A1 GLU 81 HG2 -0.07 -0.06 0.05 -0.04 2.34 2.22 3dm3A1 GLU 81 HG3 -0.05 -0.00 0.04 -0.04 2.34 2.29 3dm3A1 GLY 82 H -0.08 0.69 0.21 -0.55 8.43 8.71 3dm3A1 GLY 82 HA2 -0.28 0.17 0.68 -0.51 4.01 4.08 3dm3A1 GLY 82 HA3 -0.09 -0.04 0.12 -0.51 4.01 3.49 3dm3A1 TYR 83 H -0.37 0.16 0.08 -0.55 8.29 7.61 3dm3A1 TYR 83 HA -0.11 0.11 0.29 -0.75 4.56 4.10 3dm3A1 TYR 83 HB2 0.02 -0.02 0.02 -0.04 3.06 3.04 3dm3A1 TYR 83 HB3 -0.29 0.05 0.05 -0.04 2.98 2.75 3dm3A1 TYR 83 HD2 0.00 0.00 0.02 -0.04 7.15 7.13 3dm3A1 TYR 83 HE2 0.01 0.01 -0.02 -0.04 6.85 6.82 3dm3A1 TYR 84 H 0.20 -0.04 -0.46 -0.55 8.29 7.44 3dm3A1 TYR 84 HA 0.04 0.31 0.97 -0.75 4.56 5.13 3dm3A1 TYR 84 HB2 0.03 -0.07 0.02 -0.04 3.06 2.99 3dm3A1 TYR 84 HB3 0.02 0.05 0.18 -0.04 2.98 3.18 3dm3A1 TYR 84 HD2 0.06 -0.04 -0.06 -0.04 7.15 7.08 3dm3A1 TYR 84 HE2 0.00 0.00 -0.05 -0.04 6.85 6.77 3dm3A1 GLY 85 H 0.01 0.49 -0.14 -0.55 8.43 8.25 3dm3A1 GLY 85 HA2 -0.01 0.04 0.36 -0.51 4.01 3.89 3dm3A1 GLY 85 HA3 0.02 0.13 0.54 -0.51 4.01 4.20 3dm3A1 GLY 86 H 0.05 -0.12 -0.49 -0.55 8.43 7.33 3dm3A1 GLY 86 HA2 -0.03 0.23 0.62 -0.51 4.01 4.32 3dm3A1 GLY 86 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.76 3dm3A1 LEU 87 H -0.07 0.20 0.21 -0.55 8.37 8.16 3dm3A1 LEU 87 HA -0.10 0.28 1.06 -0.75 4.35 4.84 3dm3A1 LEU 87 HB2 -0.15 -0.02 0.09 -0.04 1.64 1.51 3dm3A1 LEU 87 HB3 -0.15 0.04 -0.05 -0.04 1.64 1.45 3dm3A1 LEU 87 HG -0.10 -0.03 -0.15 -0.04 1.64 1.32 3dm3A1 LEU 87 HD13 -0.15 0.04 -0.23 -0.04 0.93 0.55 3dm3A1 LEU 87 HD23 -0.10 0.03 -0.25 -0.04 0.89 0.53 3dm3A1 GLU 88 H -0.10 0.66 0.27 -0.55 8.60 8.89 3dm3A1 GLU 88 HA -0.08 0.18 0.97 -0.75 4.29 4.61 3dm3A1 GLU 88 HB2 -0.07 -0.11 -0.13 -0.04 2.09 1.73 3dm3A1 GLU 88 HB3 -0.07 0.04 -0.07 -0.04 1.99 1.85 3dm3A1 GLU 88 HG2 -0.04 0.03 -0.05 -0.04 2.34 2.23 3dm3A1 GLU 88 HG3 -0.02 -0.05 -0.09 -0.04 2.34 2.14 3dm3A1 CYS 89 H -0.06 0.67 0.37 -0.55 8.50 8.93 3dm3A1 CYS 89 HA 0.00 0.39 1.20 -0.75 4.58 5.42 3dm3A1 CYS 89 HB2 0.04 0.00 -0.24 -0.04 2.97 2.72 3dm3A1 CYS 89 HB3 0.05 -0.00 0.01 -0.04 2.97 2.99 3dm3A1 THR 90 H 0.11 0.58 0.24 -0.55 8.28 8.67 3dm3A1 THR 90 HA 0.19 0.11 0.78 -0.75 4.39 4.72 3dm3A1 THR 90 HB 0.19 -0.11 0.29 -0.04 4.32 4.65 3dm3A1 THR 90 HG23 0.25 0.02 -0.03 -0.04 1.22 1.42 3dm3A1 ALA 91 H 0.07 0.45 0.25 -0.55 8.40 8.62 3dm3A1 ALA 91 HA -0.02 0.14 0.59 -0.75 4.34 4.30 3dm3A1 ALA 91 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 3dm3A1 ASN 92 H -0.09 0.74 0.53 -0.55 8.53 9.17 3dm3A1 ASN 92 HA 0.08 0.10 0.77 -0.75 4.76 4.95 3dm3A1 ASN 92 HB2 -0.02 0.02 0.06 -0.04 2.88 2.91 3dm3A1 ASN 92 HB3 0.10 -0.03 0.06 -0.04 2.79 2.88 3dm3A1 ASN 92 HD21 0.06 -0.04 -0.05 -0.04 7.03 6.95 3dm3A1 ASN 92 HD22 0.03 -0.00 -0.15 -0.04 7.74 7.57 3dm3A1 TYR 93 H -0.20 0.25 0.30 -0.55 8.29 8.10 3dm3A1 TYR 93 HA 0.03 0.12 0.51 -0.75 4.56 4.47 3dm3A1 TYR 93 HB2 0.01 0.02 0.06 -0.04 3.06 3.11 3dm3A1 TYR 93 HB3 0.02 0.11 -0.26 -0.04 2.98 2.80 3dm3A1 TYR 93 HD2 -0.00 0.02 -0.39 -0.04 7.15 6.74 3dm3A1 TYR 93 HE2 -0.02 0.03 -0.17 -0.04 6.85 6.65 3dm3A1 VAL 94 H 0.22 0.27 0.13 -0.55 8.24 8.31 3dm3A1 VAL 94 HA 0.09 0.27 1.01 -0.75 4.13 4.74 3dm3A1 VAL 94 HB 0.12 -0.01 0.04 -0.04 2.12 2.23 3dm3A1 VAL 94 HG13 0.10 -0.00 -0.20 -0.04 0.97 0.83 3dm3A1 VAL 94 HG23 0.16 -0.01 -0.26 -0.04 0.95 0.80 3dm3A1 GLU 95 H 0.16 0.63 0.31 -0.55 8.60 9.15 3dm3A1 GLU 95 HA 0.06 0.18 0.97 -0.75 4.29 4.75 3dm3A1 GLU 95 HB2 0.11 -0.03 0.05 -0.04 2.09 2.18 3dm3A1 GLU 95 HB3 0.03 0.06 -0.00 -0.04 1.99 2.04 3dm3A1 GLU 95 HG2 -0.01 0.07 -0.13 -0.04 2.34 2.23 3dm3A1 GLU 95 HG3 0.20 -0.09 -0.35 -0.04 2.34 2.06 3dm3A1 ILE 96 H 0.02 0.20 0.12 -0.55 8.25 8.05 3dm3A1 ILE 96 HA 0.02 0.18 0.89 -0.75 4.18 4.51 3dm3A1 ILE 96 HB 0.01 0.02 0.11 -0.04 1.89 1.99 3dm3A1 ILE 96 HG12 -0.04 0.00 -0.14 -0.04 1.49 1.26 3dm3A1 ILE 96 HG13 -0.01 -0.05 -0.19 -0.04 1.21 0.91 3dm3A1 ILE 96 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.65 3dm3A1 ILE 96 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.76 3dm3A1 LEU 97 H 0.08 0.76 0.40 -0.55 8.37 9.07 3dm3A1 LEU 97 HA 0.06 0.12 0.69 -0.75 4.35 4.47 3dm3A1 LEU 97 HB2 0.26 0.03 -0.06 -0.04 1.64 1.82 3dm3A1 LEU 97 HB3 0.12 -0.02 0.02 -0.04 1.64 1.73 3dm3A1 LEU 97 HG 0.09 -0.02 -0.19 -0.04 1.64 1.48 3dm3A1 LEU 97 HD13 0.17 -0.00 -0.18 -0.04 0.93 0.87 3dm3A1 LEU 97 HD23 0.06 0.01 -0.19 -0.04 0.89 0.73 3dm3A1 LYS 98 H 0.09 0.24 0.07 -0.55 8.42 8.27 3dm3A1 LYS 98 HA 0.03 0.10 0.56 -0.75 4.32 4.26 3dm3A1 LYS 98 HB2 0.03 0.12 -0.10 -0.04 1.87 1.87 3dm3A1 LYS 98 HB3 0.11 -0.11 0.07 -0.04 1.79 1.82 3dm3A1 LYS 98 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 3dm3A1 LYS 98 HG3 0.03 0.14 -0.31 -0.04 1.46 1.28 3dm3A1 LYS 98 HD2 0.00 0.03 -0.01 -0.04 1.69 1.68 3dm3A1 LYS 98 HD3 0.01 -0.02 0.12 -0.04 1.68 1.75 3dm3A1 LYS 98 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 3dm3A1 LYS 98 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 3dm3A1 LYS 99 H 0.02 0.15 0.06 -0.55 8.42 8.09 3dm3A1 LYS 99 HA 0.01 -0.02 0.49 -0.75 4.32 4.04 3dm3A1 LYS 99 HB2 0.00 -0.01 0.07 -0.04 1.87 1.90 3dm3A1 LYS 99 HB3 -0.00 0.12 0.02 -0.04 1.79 1.88 3dm3A1 LYS 99 HG2 -0.00 0.02 0.02 -0.04 1.46 1.45 3dm3A1 LYS 99 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 3dm3A1 LYS 99 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3dm3A1 LYS 99 HD3 -0.00 0.04 0.01 -0.04 1.68 1.68 3dm3A1 LYS 99 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3dm3A1 LYS 99 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.94 3dm3A1 GLY 100 H -0.00 0.03 0.10 -0.55 8.43 8.01 3dm3A1 GLY 100 HA2 0.02 0.10 0.23 -0.51 4.01 3.84 3dm3A1 GLY 100 HA3 0.00 0.10 0.18 -0.51 4.01 3.78 3dm3A1 GLU 101 H 0.01 0.06 0.07 -0.55 8.60 8.19 3dm3A1 GLU 101 HA 0.00 0.15 0.26 -0.75 4.29 3.94 3dm3A1 GLU 101 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 3dm3A1 GLU 101 HB3 0.00 -0.00 0.12 -0.04 1.99 2.07 3dm3A1 GLU 101 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 3dm3A1 GLU 101 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33