============================================================================= 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 -4.454 63.678 -9.370 -99.200 -91.000 PHE 16 1.000 0.106 55.659 -9.855 -99.200 -91.000 PHE 29 1.000 21.637 51.199 -11.985 -99.200 -91.000 PHE 42 1.000 5.504 48.167 -9.587 -99.200 -91.000 TRP 56 1.040 14.510 54.928 -10.114 -99.200 -91.000 TRP6 56 1.020 16.172 54.520 -11.738 -99.200 -91.000 TYR 69 0.840 -6.442 47.910 -6.621 -99.200 -91.000 TYR 75 0.840 8.516 64.794 -11.879 -99.200 -91.000 TYR 80 0.840 15.801 54.098 -19.253 -99.200 -91.000 TYR 81 0.840 12.450 50.641 -23.882 -99.200 -91.000 TYR 90 0.840 3.291 56.499 -0.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dm3C1 ASP 4 HA -0.11 -0.08 0.22 -0.75 4.63 3.91 3dm3C1 ASP 4 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 3dm3C1 ASP 4 HB3 -0.15 -0.02 -0.16 -0.04 2.70 2.33 3dm3C1 THR 5 H -0.22 0.24 0.14 -0.55 8.28 7.89 3dm3C1 THR 5 HA 0.04 0.23 0.83 -0.75 4.39 4.73 3dm3C1 THR 5 HB -0.03 -0.05 0.04 -0.04 4.32 4.24 3dm3C1 THR 5 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.09 3dm3C1 TYR 6 H 0.25 0.67 0.34 -0.55 8.29 9.00 3dm3C1 TYR 6 HA 0.04 0.19 1.08 -0.75 4.56 5.12 3dm3C1 TYR 6 HB2 0.08 0.01 -0.08 -0.04 3.06 3.03 3dm3C1 TYR 6 HB3 0.02 0.08 -0.10 -0.04 2.98 2.94 3dm3C1 TYR 6 HD2 0.04 0.01 -0.07 -0.04 7.15 7.09 3dm3C1 TYR 6 HE2 0.02 0.03 -0.07 -0.04 6.85 6.79 3dm3C1 ASN 7 H 0.14 0.18 0.16 -0.55 8.53 8.46 3dm3C1 ASN 7 HA 0.09 0.10 0.62 -0.75 4.76 4.82 3dm3C1 ASN 7 HB2 0.06 0.04 0.12 -0.04 2.88 3.07 3dm3C1 ASN 7 HB3 0.05 -0.10 0.05 -0.04 2.79 2.74 3dm3C1 ASN 7 HD21 0.03 0.05 0.01 -0.04 7.03 7.08 3dm3C1 ASN 7 HD22 0.04 0.03 0.03 -0.04 7.74 7.80 3dm3C1 ILE 8 H 0.04 0.15 0.09 -0.55 8.25 7.97 3dm3C1 ILE 8 HA -0.20 0.10 0.19 -0.75 4.18 3.52 3dm3C1 ILE 8 HB -0.05 -0.09 -0.16 -0.04 1.89 1.56 3dm3C1 ILE 8 HG12 -0.31 0.03 -0.18 -0.04 1.49 0.98 3dm3C1 ILE 8 HG13 0.04 0.00 0.02 -0.04 1.21 1.24 3dm3C1 ILE 8 HG23 -0.20 0.01 -0.47 -0.04 0.93 0.24 3dm3C1 ILE 8 HD13 0.04 -0.00 -0.24 -0.04 0.88 0.64 3dm3C1 GLY 9 H -0.01 -0.07 -0.44 -0.55 8.43 7.37 3dm3C1 GLY 9 HA2 -0.04 0.11 0.32 -0.51 4.01 3.88 3dm3C1 GLY 9 HA3 -0.01 0.09 0.25 -0.51 4.01 3.83 3dm3C1 GLU 10 H 0.01 0.35 -0.52 -0.55 8.60 7.89 3dm3C1 GLU 10 HA 0.00 0.13 0.61 -0.75 4.29 4.28 3dm3C1 GLU 10 HB2 0.14 0.08 0.02 -0.04 2.09 2.29 3dm3C1 GLU 10 HB3 0.11 -0.00 0.04 -0.04 1.99 2.09 3dm3C1 GLU 10 HG2 0.07 0.05 0.01 -0.04 2.34 2.42 3dm3C1 GLU 10 HG3 0.06 -0.11 -0.03 -0.04 2.34 2.22 3dm3C1 LEU 11 H -0.10 0.32 -0.24 -0.55 8.37 7.81 3dm3C1 LEU 11 HA -0.21 0.02 0.41 -0.75 4.35 3.81 3dm3C1 LEU 11 HB2 -0.21 0.09 -0.02 -0.04 1.64 1.45 3dm3C1 LEU 11 HB3 -0.23 -0.08 -0.04 -0.04 1.64 1.25 3dm3C1 LEU 11 HG -0.15 0.06 -0.06 -0.04 1.64 1.45 3dm3C1 LEU 11 HD13 -0.58 -0.02 -0.19 -0.04 0.93 0.10 3dm3C1 LEU 11 HD23 -0.19 -0.01 -0.22 -0.04 0.89 0.43 3dm3C1 SER 12 H -0.18 0.24 0.16 -0.55 8.46 8.13 3dm3C1 SER 12 HA -0.11 0.08 0.42 -0.75 4.49 4.12 3dm3C1 SER 12 HB2 -0.08 -0.01 0.07 -0.04 3.95 3.89 3dm3C1 SER 12 HB3 -0.08 0.17 -0.12 -0.04 3.93 3.85 3dm3C1 PRO 13 HA -0.25 0.08 0.08 -0.51 4.44 3.85 3dm3C1 PRO 13 HB2 -0.09 0.03 0.03 -0.04 2.28 2.21 3dm3C1 PRO 13 HB3 -0.11 -0.01 0.05 -0.04 2.02 1.90 3dm3C1 PRO 13 HG2 -0.07 0.06 -0.02 -0.04 2.03 1.96 3dm3C1 PRO 13 HG3 -0.10 0.01 -0.16 -0.04 2.03 1.73 3dm3C1 PRO 13 HD2 -0.08 0.14 0.14 -0.04 3.68 3.84 3dm3C1 PRO 13 HD3 -0.10 0.14 0.12 -0.04 3.65 3.77 3dm3C1 GLY 14 H -0.52 0.64 0.31 -0.55 8.43 8.32 3dm3C1 GLY 14 HA2 -0.11 -0.03 0.41 -0.51 4.01 3.77 3dm3C1 GLY 14 HA3 -0.09 0.16 0.80 -0.51 4.01 4.38 3dm3C1 MET 15 H -0.24 0.28 -0.06 -0.55 8.47 7.90 3dm3C1 MET 15 HA -0.07 0.15 0.69 -0.75 4.52 4.54 3dm3C1 MET 15 HB2 -0.22 -0.07 0.05 -0.04 2.15 1.88 3dm3C1 MET 15 HB3 -0.21 0.01 -0.06 -0.04 2.03 1.73 3dm3C1 MET 15 HG2 -0.14 -0.00 -0.04 -0.04 2.63 2.40 3dm3C1 MET 15 HG3 -0.16 0.14 -0.06 -0.04 2.56 2.44 3dm3C1 MET 15 HE3 -0.75 -0.01 -0.10 -0.04 2.10 1.20 3dm3C1 THR 16 H 0.01 0.27 0.16 -0.55 8.28 8.17 3dm3C1 THR 16 HA 0.08 0.21 0.85 -0.75 4.39 4.77 3dm3C1 THR 16 HB 0.08 -0.01 0.19 -0.04 4.32 4.54 3dm3C1 THR 16 HG23 0.08 -0.02 -0.18 -0.04 1.22 1.06 3dm3C1 ALA 17 H 0.05 0.59 0.21 -0.55 8.40 8.70 3dm3C1 ALA 17 HA 0.13 0.21 0.88 -0.75 4.34 4.81 3dm3C1 ALA 17 HB3 -0.04 0.01 -0.18 -0.04 1.41 1.16 3dm3C1 THR 18 H 0.26 0.25 0.18 -0.55 8.28 8.42 3dm3C1 THR 18 HA -0.07 0.37 1.11 -0.75 4.39 5.04 3dm3C1 THR 18 HB 0.11 0.19 0.26 -0.04 4.32 4.84 3dm3C1 THR 18 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.06 3dm3C1 PHE 19 H -0.43 0.74 0.43 -0.55 8.34 8.53 3dm3C1 PHE 19 HA 0.06 0.13 0.76 -0.75 4.62 4.82 3dm3C1 PHE 19 HB2 0.03 0.00 0.03 -0.04 3.15 3.18 3dm3C1 PHE 19 HB3 0.06 0.02 -0.26 -0.04 3.06 2.84 3dm3C1 PHE 19 HD2 -0.02 0.03 -0.42 -0.04 7.28 6.83 3dm3C1 PHE 19 HE2 -0.05 -0.02 -0.28 -0.04 7.38 6.99 3dm3C1 PHE 19 HZ -0.08 -0.02 -0.23 -0.04 7.32 6.94 3dm3C1 GLU 20 H 0.20 0.25 0.24 -0.55 8.60 8.74 3dm3C1 GLU 20 HA -0.11 0.32 1.08 -0.75 4.29 4.83 3dm3C1 GLU 20 HB2 0.12 -0.06 0.07 -0.04 2.09 2.18 3dm3C1 GLU 20 HB3 0.05 0.03 0.10 -0.04 1.99 2.14 3dm3C1 GLU 20 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 3dm3C1 GLU 20 HG3 0.03 -0.10 -0.39 -0.04 2.34 1.83 3dm3C1 GLY 21 H -0.50 0.54 0.35 -0.55 8.43 8.27 3dm3C1 GLY 21 HA2 -0.21 0.01 0.37 -0.51 4.01 3.67 3dm3C1 GLY 21 HA3 -0.05 0.04 0.34 -0.51 4.01 3.83 3dm3C1 GLU 22 H 0.00 0.66 0.39 -0.55 8.60 9.11 3dm3C1 GLU 22 HA -0.08 0.24 1.10 -0.75 4.29 4.80 3dm3C1 GLU 22 HB2 0.29 -0.03 0.10 -0.04 2.09 2.41 3dm3C1 GLU 22 HB3 0.11 0.01 0.16 -0.04 1.99 2.23 3dm3C1 GLU 22 HG2 0.07 0.02 -0.42 -0.04 2.34 1.97 3dm3C1 GLU 22 HG3 0.11 0.17 -0.08 -0.04 2.34 2.50 3dm3C1 VAL 23 H 0.02 0.63 0.26 -0.55 8.24 8.61 3dm3C1 VAL 23 HA 0.14 0.28 0.75 -0.75 4.13 4.55 3dm3C1 VAL 23 HB -0.03 0.00 0.14 -0.04 2.12 2.19 3dm3C1 VAL 23 HG13 0.01 -0.05 -0.25 -0.04 0.97 0.65 3dm3C1 VAL 23 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 3dm3C1 ILE 24 H 0.08 0.54 0.33 -0.55 8.25 8.65 3dm3C1 ILE 24 HA 0.04 0.14 0.87 -0.75 4.18 4.48 3dm3C1 ILE 24 HB 0.04 -0.00 0.13 -0.04 1.89 2.01 3dm3C1 ILE 24 HG12 0.05 0.06 -0.04 -0.04 1.49 1.52 3dm3C1 ILE 24 HG13 0.04 -0.01 -0.25 -0.04 1.21 0.95 3dm3C1 ILE 24 HG23 0.05 0.04 -0.09 -0.04 0.93 0.90 3dm3C1 ILE 24 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 3dm3C1 SER 25 H 0.08 0.30 0.10 -0.55 8.46 8.40 3dm3C1 SER 25 HA 0.03 0.10 0.43 -0.75 4.49 4.30 3dm3C1 SER 25 HB2 0.03 0.02 0.13 -0.04 3.95 4.08 3dm3C1 SER 25 HB3 0.03 0.20 -0.14 -0.04 3.93 3.98 3dm3C1 ALA 26 H 0.04 0.31 0.17 -0.55 8.40 8.38 3dm3C1 ALA 26 HA 0.15 0.01 0.78 -0.75 4.34 4.53 3dm3C1 ALA 26 HB3 0.03 0.04 -0.07 -0.04 1.41 1.37 3dm3C1 LEU 27 H 0.09 0.52 0.32 -0.55 8.37 8.76 3dm3C1 LEU 27 HA 0.03 0.15 0.85 -0.75 4.35 4.62 3dm3C1 LEU 27 HB2 0.04 -0.06 0.15 -0.04 1.64 1.73 3dm3C1 LEU 27 HB3 0.02 0.13 0.13 -0.04 1.64 1.88 3dm3C1 LEU 27 HG 0.03 0.01 -0.00 -0.04 1.64 1.63 3dm3C1 LEU 27 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.78 3dm3C1 LEU 27 HD23 0.04 -0.05 -0.11 -0.04 0.89 0.74 3dm3C1 PRO 28 HA 0.00 0.07 0.58 -0.51 4.44 4.59 3dm3C1 PRO 28 HB2 0.00 0.10 0.08 -0.04 2.28 2.42 3dm3C1 PRO 28 HB3 0.00 0.00 0.14 -0.04 2.02 2.13 3dm3C1 PRO 28 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 3dm3C1 PRO 28 HG3 0.01 0.02 0.10 -0.04 2.03 2.11 3dm3C1 PRO 28 HD2 0.01 0.03 0.27 -0.04 3.68 3.96 3dm3C1 PRO 28 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 3dm3C1 ILE 29 H -0.00 0.07 0.20 -0.55 8.25 7.97 3dm3C1 ILE 29 HA -0.02 0.15 0.59 -0.75 4.18 4.15 3dm3C1 ILE 29 HB -0.01 -0.05 0.10 -0.04 1.89 1.89 3dm3C1 ILE 29 HG12 -0.01 0.01 0.06 -0.04 1.49 1.50 3dm3C1 ILE 29 HG13 -0.01 -0.04 0.16 -0.04 1.21 1.27 3dm3C1 ILE 29 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 3dm3C1 ILE 29 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.84 3dm3C1 LYS 30 H -0.02 0.80 0.44 -0.55 8.42 9.08 3dm3C1 LYS 30 HA 0.03 0.14 0.95 -0.75 4.32 4.68 3dm3C1 LYS 30 HB2 0.03 0.07 -0.00 -0.04 1.87 1.93 3dm3C1 LYS 30 HB3 0.05 -0.06 0.16 -0.04 1.79 1.90 3dm3C1 LYS 30 HG2 0.24 -0.02 -0.29 -0.04 1.46 1.35 3dm3C1 LYS 30 HG3 0.09 0.05 -0.01 -0.04 1.46 1.55 3dm3C1 LYS 30 HD2 0.04 0.01 -0.03 -0.04 1.69 1.66 3dm3C1 LYS 30 HD3 0.05 -0.06 -0.05 -0.04 1.68 1.58 3dm3C1 LYS 30 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3dm3C1 LYS 30 HE3 0.06 -0.02 -0.10 -0.04 2.99 2.89 3dm3C1 GLU 31 H 0.01 0.18 0.15 -0.55 8.60 8.39 3dm3C1 GLU 31 HA -0.23 0.25 1.07 -0.75 4.29 4.63 3dm3C1 GLU 31 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.10 3dm3C1 GLU 31 HB3 -0.08 0.02 -0.00 -0.04 1.99 1.88 3dm3C1 GLU 31 HG2 -0.11 0.00 -0.06 -0.04 2.34 2.12 3dm3C1 GLU 31 HG3 -0.06 -0.06 -0.17 -0.04 2.34 2.02 3dm3C1 PHE 32 H -0.53 0.64 0.37 -0.55 8.34 8.27 3dm3C1 PHE 32 HA 0.03 0.11 0.75 -0.75 4.62 4.75 3dm3C1 PHE 32 HB2 0.05 0.05 0.02 -0.04 3.15 3.23 3dm3C1 PHE 32 HB3 0.04 0.06 -0.19 -0.04 3.06 2.94 3dm3C1 PHE 32 HD2 0.07 0.05 -0.45 -0.04 7.28 6.91 3dm3C1 PHE 32 HE2 0.12 -0.03 -0.21 -0.04 7.38 7.22 3dm3C1 PHE 32 HZ 0.51 -0.00 -0.15 -0.04 7.32 7.63 3dm3C1 LYS 33 H 0.19 0.15 0.16 -0.55 8.42 8.37 3dm3C1 LYS 33 HA 0.09 0.17 0.80 -0.75 4.32 4.63 3dm3C1 LYS 33 HB2 0.07 -0.04 0.09 -0.04 1.87 1.95 3dm3C1 LYS 33 HB3 0.09 0.01 0.10 -0.04 1.79 1.95 3dm3C1 LYS 33 HG2 0.05 0.02 -0.02 -0.04 1.46 1.46 3dm3C1 LYS 33 HG3 0.06 -0.02 -0.05 -0.04 1.46 1.41 3dm3C1 LYS 33 HD2 0.03 0.04 -0.10 -0.04 1.69 1.62 3dm3C1 LYS 33 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 3dm3C1 LYS 33 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 3dm3C1 LYS 33 HE3 0.03 -0.13 0.09 -0.04 2.99 2.94 3dm3C1 ARG 34 H 0.11 0.74 0.20 -0.55 8.46 8.95 3dm3C1 ARG 34 HA 0.20 0.16 0.52 -0.75 4.34 4.46 3dm3C1 ARG 34 HB2 0.09 0.00 0.02 -0.04 1.90 1.97 3dm3C1 ARG 34 HB3 0.10 -0.18 0.13 -0.04 1.80 1.80 3dm3C1 ARG 34 HG2 0.31 0.02 -0.07 -0.04 1.67 1.90 3dm3C1 ARG 34 HG3 0.21 0.03 -0.18 -0.04 1.67 1.68 3dm3C1 ARG 34 HD2 0.08 -0.04 -0.22 -0.04 3.22 2.99 3dm3C1 ARG 34 HD3 0.10 -0.01 -0.06 -0.04 3.22 3.21 3dm3C1 ALA 35 H 0.06 0.13 0.11 -0.55 8.40 8.16 3dm3C1 ALA 35 HA 0.03 0.12 0.47 -0.75 4.34 4.21 3dm3C1 ALA 35 HB3 0.02 -0.00 0.13 -0.04 1.41 1.52 3dm3C1 ASP 36 H 0.03 0.05 -0.11 -0.55 8.40 7.83 3dm3C1 ASP 36 HA 0.02 0.25 0.51 -0.75 4.63 4.66 3dm3C1 ASP 36 HB2 0.02 0.05 0.19 -0.04 2.71 2.93 3dm3C1 ASP 36 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 3dm3C1 GLY 37 H 0.04 0.44 -0.60 -0.55 8.43 7.77 3dm3C1 GLY 37 HA2 0.03 0.07 0.24 -0.51 4.01 3.84 3dm3C1 GLY 37 HA3 0.02 0.10 0.18 -0.51 4.01 3.79 3dm3C1 SER 38 H 0.04 -0.08 -0.67 -0.55 8.46 7.20 3dm3C1 SER 38 HA 0.02 0.13 0.56 -0.75 4.49 4.45 3dm3C1 SER 38 HB2 0.03 0.08 -0.08 -0.04 3.95 3.93 3dm3C1 SER 38 HB3 0.02 0.08 0.02 -0.04 3.93 4.01 3dm3C1 ILE 39 H -0.01 0.15 0.17 -0.55 8.25 8.02 3dm3C1 ILE 39 HA -0.04 0.25 0.91 -0.75 4.18 4.54 3dm3C1 ILE 39 HB -0.04 -0.05 0.17 -0.04 1.89 1.93 3dm3C1 ILE 39 HG12 -0.01 0.05 -0.07 -0.04 1.49 1.41 3dm3C1 ILE 39 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 3dm3C1 ILE 39 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.61 3dm3C1 ILE 39 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 3dm3C1 GLY 40 H -0.27 0.64 0.30 -0.55 8.43 8.56 3dm3C1 GLY 40 HA2 -0.14 0.08 0.93 -0.51 4.01 4.37 3dm3C1 GLY 40 HA3 -0.39 0.02 0.30 -0.51 4.01 3.44 3dm3C1 LYS 41 H -0.10 0.07 0.26 -0.55 8.42 8.09 3dm3C1 LYS 41 HA -0.29 0.32 1.06 -0.75 4.32 4.66 3dm3C1 LYS 41 HB2 -0.03 -0.19 0.17 -0.04 1.87 1.78 3dm3C1 LYS 41 HB3 -0.07 0.08 0.02 -0.04 1.79 1.78 3dm3C1 LYS 41 HG2 -0.13 0.07 -0.15 -0.04 1.46 1.20 3dm3C1 LYS 41 HG3 -0.09 -0.02 -0.19 -0.04 1.46 1.12 3dm3C1 LYS 41 HD2 -0.03 0.01 -0.13 -0.04 1.69 1.50 3dm3C1 LYS 41 HD3 -0.04 0.04 -0.11 -0.04 1.68 1.53 3dm3C1 LYS 41 HE2 -0.03 0.04 -0.09 -0.04 2.99 2.87 3dm3C1 LYS 41 HE3 -0.05 0.00 -0.10 -0.04 2.99 2.80 3dm3C1 LEU 42 H -0.08 0.41 0.30 -0.55 8.37 8.45 3dm3C1 LEU 42 HA -0.41 0.28 0.87 -0.75 4.35 4.34 3dm3C1 LEU 42 HB2 -0.13 0.02 -0.14 -0.04 1.64 1.36 3dm3C1 LEU 42 HB3 0.05 0.11 0.10 -0.04 1.64 1.87 3dm3C1 LEU 42 HG -0.95 0.01 0.00 -0.04 1.64 0.66 3dm3C1 LEU 42 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 3dm3C1 LEU 42 HD23 -0.13 -0.00 -0.29 -0.04 0.89 0.43 3dm3C1 LYS 43 H -0.33 0.58 0.30 -0.55 8.42 8.42 3dm3C1 LYS 43 HA -0.04 0.17 0.64 -0.75 4.32 4.34 3dm3C1 LYS 43 HB2 -0.02 0.02 -0.05 -0.04 1.87 1.78 3dm3C1 LYS 43 HB3 0.01 -0.10 0.03 -0.04 1.79 1.68 3dm3C1 LYS 43 HG2 0.18 -0.07 -0.30 -0.04 1.46 1.23 3dm3C1 LYS 43 HG3 0.05 0.18 0.00 -0.04 1.46 1.65 3dm3C1 LYS 43 HD2 0.00 -0.04 0.03 -0.04 1.69 1.65 3dm3C1 LYS 43 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 3dm3C1 LYS 43 HE2 -0.05 0.04 0.04 -0.04 2.99 2.98 3dm3C1 LYS 43 HE3 -0.05 -0.10 -0.09 -0.04 2.99 2.71 3dm3C1 SER 44 H 0.03 0.29 0.17 -0.55 8.46 8.40 3dm3C1 SER 44 HA -0.09 0.38 1.25 -0.75 4.49 5.28 3dm3C1 SER 44 HB2 -0.06 -0.05 -0.12 -0.04 3.95 3.68 3dm3C1 SER 44 HB3 0.01 -0.03 0.03 -0.04 3.93 3.89 3dm3C1 PHE 45 H -0.32 0.63 0.45 -0.55 8.34 8.55 3dm3C1 PHE 45 HA 0.00 -0.00 0.56 -0.75 4.62 4.43 3dm3C1 PHE 45 HB2 0.00 0.17 0.26 -0.04 3.15 3.54 3dm3C1 PHE 45 HB3 -0.00 0.10 0.06 -0.04 3.06 3.17 3dm3C1 PHE 45 HD2 -0.00 0.02 -0.41 -0.04 7.28 6.85 3dm3C1 PHE 45 HE2 -0.00 -0.00 -0.24 -0.04 7.38 7.09 3dm3C1 PHE 45 HZ -0.01 -0.01 -0.20 -0.04 7.32 7.06 3dm3C1 ILE 46 H 0.19 0.51 0.26 -0.55 8.25 8.67 3dm3C1 ILE 46 HA -0.00 0.29 1.24 -0.75 4.18 4.96 3dm3C1 ILE 46 HB 0.06 -0.08 0.09 -0.04 1.89 1.91 3dm3C1 ILE 46 HG12 0.05 -0.05 -0.16 -0.04 1.49 1.28 3dm3C1 ILE 46 HG13 0.02 0.03 -0.11 -0.04 1.21 1.11 3dm3C1 ILE 46 HG23 0.02 0.02 -0.19 -0.04 0.93 0.73 3dm3C1 ILE 46 HD13 -0.00 0.03 -0.25 -0.04 0.88 0.62 3dm3C1 VAL 47 H 0.03 0.67 0.36 -0.55 8.24 8.75 3dm3C1 VAL 47 HA 0.12 0.33 0.92 -0.75 4.13 4.75 3dm3C1 VAL 47 HB 0.19 0.00 -0.04 -0.04 2.12 2.24 3dm3C1 VAL 47 HG13 0.13 -0.01 -0.45 -0.04 0.97 0.60 3dm3C1 VAL 47 HG23 0.27 -0.01 -0.29 -0.04 0.95 0.88 3dm3C1 ARG 48 H 0.05 0.64 0.35 -0.55 8.46 8.94 3dm3C1 ARG 48 HA 0.02 0.23 1.10 -0.75 4.34 4.94 3dm3C1 ARG 48 HB2 0.03 -0.05 -0.17 -0.04 1.90 1.67 3dm3C1 ARG 48 HB3 0.04 -0.02 0.08 -0.04 1.80 1.86 3dm3C1 ARG 48 HG2 0.04 0.08 -0.11 -0.04 1.67 1.63 3dm3C1 ARG 48 HG3 0.02 0.04 -0.19 -0.04 1.67 1.49 3dm3C1 ARG 48 HD2 0.02 0.01 -0.10 -0.04 3.22 3.11 3dm3C1 ARG 48 HD3 0.02 -0.04 -0.09 -0.04 3.22 3.07 3dm3C1 ASP 49 H 0.03 0.68 0.42 -0.55 8.40 8.99 3dm3C1 ASP 49 HA 0.10 0.18 0.93 -0.75 4.63 5.09 3dm3C1 ASP 49 HB2 0.11 -0.04 0.29 -0.04 2.71 3.03 3dm3C1 ASP 49 HB3 0.09 0.22 0.19 -0.04 2.70 3.16 3dm3C1 GLU 50 H 0.08 0.17 0.20 -0.55 8.60 8.50 3dm3C1 GLU 50 HA 0.04 0.11 0.36 -0.75 4.29 4.05 3dm3C1 GLU 50 HB2 0.04 -0.01 0.05 -0.04 2.09 2.13 3dm3C1 GLU 50 HB3 0.03 0.06 0.13 -0.04 1.99 2.17 3dm3C1 GLU 50 HG2 0.07 -0.08 0.18 -0.04 2.34 2.47 3dm3C1 GLU 50 HG3 0.04 0.05 0.08 -0.04 2.34 2.46 3dm3C1 THR 51 H 0.03 -0.09 -0.38 -0.55 8.28 7.30 3dm3C1 THR 51 HA 0.01 0.33 1.01 -0.75 4.39 5.00 3dm3C1 THR 51 HB 0.01 0.10 0.15 -0.04 4.32 4.54 3dm3C1 THR 51 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 3dm3C1 GLY 52 H 0.01 0.44 0.04 -0.55 8.43 8.37 3dm3C1 GLY 52 HA2 -0.01 0.09 0.29 -0.51 4.01 3.87 3dm3C1 GLY 52 HA3 -0.03 0.17 0.57 -0.51 4.01 4.21 3dm3C1 SER 53 H -0.04 0.28 0.21 -0.55 8.46 8.37 3dm3C1 SER 53 HA -0.02 0.28 1.10 -0.75 4.49 5.09 3dm3C1 SER 53 HB2 -0.01 0.01 0.03 -0.04 3.95 3.95 3dm3C1 SER 53 HB3 0.00 -0.02 -0.04 -0.04 3.93 3.83 3dm3C1 ILE 54 H -0.04 0.61 0.34 -0.55 8.25 8.61 3dm3C1 ILE 54 HA -0.09 0.13 0.65 -0.75 4.18 4.12 3dm3C1 ILE 54 HB -0.24 0.09 -0.31 -0.04 1.89 1.39 3dm3C1 ILE 54 HG12 -0.15 0.13 -0.34 -0.04 1.49 1.09 3dm3C1 ILE 54 HG13 -0.15 0.03 -0.28 -0.04 1.21 0.77 3dm3C1 ILE 54 HG23 -0.36 -0.02 -0.23 -0.04 0.93 0.27 3dm3C1 ILE 54 HD13 -0.38 -0.01 -0.33 -0.04 0.88 0.12 3dm3C1 ARG 55 H -0.07 0.57 0.26 -0.55 8.46 8.67 3dm3C1 ARG 55 HA -0.09 0.20 0.87 -0.75 4.34 4.56 3dm3C1 ARG 55 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.87 3dm3C1 ARG 55 HB3 -0.03 0.05 0.16 -0.04 1.80 1.95 3dm3C1 ARG 55 HG2 -0.07 -0.01 -0.36 -0.04 1.67 1.19 3dm3C1 ARG 55 HG3 -0.05 0.04 -0.01 -0.04 1.67 1.60 3dm3C1 ARG 55 HD2 0.05 -0.07 -0.11 -0.04 3.22 3.05 3dm3C1 ARG 55 HD3 0.05 -0.00 -0.11 -0.04 3.22 3.12 3dm3C1 VAL 56 H -0.38 0.75 0.46 -0.55 8.24 8.51 3dm3C1 VAL 56 HA -0.14 0.17 0.98 -0.75 4.13 4.39 3dm3C1 VAL 56 HB -1.51 -0.03 0.02 -0.04 2.12 0.57 3dm3C1 VAL 56 HG13 -0.16 0.00 -0.15 -0.04 0.97 0.62 3dm3C1 VAL 56 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 3dm3C1 THR 57 H -0.06 0.62 0.35 -0.55 8.28 8.64 3dm3C1 THR 57 HA -0.18 0.33 1.24 -0.75 4.39 5.01 3dm3C1 THR 57 HB 0.12 -0.03 0.04 -0.04 4.32 4.40 3dm3C1 THR 57 HG23 -0.58 0.01 -0.15 -0.04 1.22 0.47 3dm3C1 LEU 58 H -0.12 0.86 0.37 -0.55 8.37 8.94 3dm3C1 LEU 58 HA 0.09 0.19 0.90 -0.75 4.35 4.78 3dm3C1 LEU 58 HB2 0.02 -0.06 -0.28 -0.04 1.64 1.27 3dm3C1 LEU 58 HB3 0.09 -0.00 -0.24 -0.04 1.64 1.44 3dm3C1 LEU 58 HG 0.18 0.09 -0.08 -0.04 1.64 1.79 3dm3C1 LEU 58 HD13 0.14 0.06 -0.11 -0.04 0.93 0.98 3dm3C1 LEU 58 HD23 0.23 -0.01 -0.32 -0.04 0.89 0.75 3dm3C1 TRP 59 H 0.25 0.23 0.05 -0.55 7.97 7.95 3dm3C1 TRP 59 HA 0.08 0.31 1.03 -0.75 4.62 5.28 3dm3C1 TRP 59 HB2 0.05 0.02 0.12 -0.04 3.23 3.37 3dm3C1 TRP 59 HB3 0.07 0.01 0.03 -0.04 3.23 3.30 3dm3C1 TRP 59 HD1 0.04 0.09 -0.15 -0.04 7.22 7.15 3dm3C1 TRP 59 HE1 0.01 -0.02 -0.11 -0.04 10.20 10.03 3dm3C1 TRP 59 HE3 0.23 0.05 0.06 -0.04 7.59 7.88 3dm3C1 TRP 59 HZ2 -0.04 -0.03 -0.07 -0.04 7.44 7.26 3dm3C1 TRP 59 HZ3 0.24 -0.01 -0.07 -0.04 7.13 7.25 3dm3C1 TRP 59 HH2 0.05 -0.01 -0.06 -0.04 7.19 7.13 3dm3C1 ASP 60 H 0.12 0.49 0.05 -0.55 8.40 8.50 3dm3C1 ASP 60 HA 0.04 -0.01 0.42 -0.75 4.63 4.32 3dm3C1 ASP 60 HB2 0.13 0.19 0.24 -0.04 2.71 3.23 3dm3C1 ASP 60 HB3 0.06 0.05 0.25 -0.04 2.70 3.02 3dm3C1 ASN 61 H 0.07 0.24 0.27 -0.55 8.53 8.56 3dm3C1 ASN 61 HA 0.03 0.08 0.26 -0.75 4.76 4.38 3dm3C1 ASN 61 HB2 0.05 0.04 0.15 -0.04 2.88 3.08 3dm3C1 ASN 61 HB3 0.03 0.04 0.10 -0.04 2.79 2.92 3dm3C1 ASN 61 HD21 0.02 0.02 0.04 -0.04 7.03 7.07 3dm3C1 ASN 61 HD22 0.03 0.03 0.05 -0.04 7.74 7.80 3dm3C1 LEU 62 H 0.09 0.30 -0.52 -0.55 8.37 7.70 3dm3C1 LEU 62 HA 0.07 0.14 0.59 -0.75 4.35 4.39 3dm3C1 LEU 62 HB2 0.12 0.11 0.06 -0.04 1.64 1.90 3dm3C1 LEU 62 HB3 0.12 -0.19 -0.12 -0.04 1.64 1.40 3dm3C1 LEU 62 HG 0.10 0.04 0.00 -0.04 1.64 1.74 3dm3C1 LEU 62 HD13 0.13 -0.01 -0.27 -0.04 0.93 0.74 3dm3C1 LEU 62 HD23 0.11 -0.04 -0.08 -0.04 0.89 0.84 3dm3C1 THR 63 H 0.04 0.66 -0.44 -0.55 8.28 7.99 3dm3C1 THR 63 HA 0.03 0.08 0.38 -0.75 4.39 4.12 3dm3C1 THR 63 HB -0.01 0.00 -0.04 -0.04 4.32 4.23 3dm3C1 THR 63 HG23 -0.03 -0.07 -0.42 -0.04 1.22 0.66 3dm3C1 ASP 64 H 0.02 0.24 -0.58 -0.55 8.40 7.53 3dm3C1 ASP 64 HA 0.00 0.06 0.36 -0.75 4.63 4.30 3dm3C1 ASP 64 HB2 0.02 0.07 -0.01 -0.04 2.71 2.75 3dm3C1 ASP 64 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 3dm3C1 ILE 65 H 0.02 0.20 -0.55 -0.55 8.25 7.37 3dm3C1 ILE 65 HA 0.01 -0.02 0.36 -0.75 4.18 3.78 3dm3C1 ILE 65 HB 0.03 0.12 0.03 -0.04 1.89 2.04 3dm3C1 ILE 65 HG12 0.03 -0.02 0.04 -0.04 1.49 1.50 3dm3C1 ILE 65 HG13 0.04 -0.00 0.04 -0.04 1.21 1.25 3dm3C1 ILE 65 HG23 -0.01 -0.05 -0.30 -0.04 0.93 0.53 3dm3C1 ILE 65 HD13 0.08 0.01 0.05 -0.04 0.88 0.98 3dm3C1 ASP 66 H -0.02 0.10 0.09 -0.55 8.40 8.02 3dm3C1 ASP 66 HA -0.04 0.23 0.79 -0.75 4.63 4.85 3dm3C1 ASP 66 HB2 -0.02 0.07 0.07 -0.04 2.71 2.79 3dm3C1 ASP 66 HB3 -0.02 -0.06 0.22 -0.04 2.70 2.80 3dm3C1 VAL 67 H -0.11 0.36 -0.04 -0.55 8.24 7.90 3dm3C1 VAL 67 HA -0.13 0.15 0.91 -0.75 4.13 4.30 3dm3C1 VAL 67 HB -0.49 -0.01 -0.12 -0.04 2.12 1.45 3dm3C1 VAL 67 HG13 -0.14 -0.02 -0.29 -0.04 0.97 0.48 3dm3C1 VAL 67 HG23 -0.42 0.02 -0.16 -0.04 0.95 0.36 3dm3C1 GLY 68 H -0.14 0.22 0.16 -0.55 8.43 8.12 3dm3C1 GLY 68 HA2 -0.13 0.13 0.53 -0.51 4.01 4.04 3dm3C1 GLY 68 HA3 -0.07 0.08 0.25 -0.51 4.01 3.76 3dm3C1 ARG 69 H -0.03 0.12 0.06 -0.55 8.46 8.06 3dm3C1 ARG 69 HA -0.00 0.16 0.29 -0.75 4.34 4.03 3dm3C1 ARG 69 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.91 3dm3C1 ARG 69 HB3 0.01 0.07 -0.07 -0.04 1.80 1.76 3dm3C1 ARG 69 HG2 0.02 -0.01 -0.42 -0.04 1.67 1.22 3dm3C1 ARG 69 HG3 0.00 -0.07 -0.02 -0.04 1.67 1.55 3dm3C1 ARG 69 HD2 0.01 -0.01 0.03 -0.04 3.22 3.22 3dm3C1 ARG 69 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 3dm3C1 GLY 70 H 0.02 0.57 0.30 -0.55 8.43 8.78 3dm3C1 GLY 70 HA2 0.04 -0.00 0.43 -0.51 4.01 3.97 3dm3C1 GLY 70 HA3 0.02 0.09 0.75 -0.51 4.01 4.36 3dm3C1 ASP 71 H -0.01 0.46 -0.25 -0.55 8.40 8.05 3dm3C1 ASP 71 HA 0.04 0.11 0.60 -0.75 4.63 4.62 3dm3C1 ASP 71 HB2 -0.06 0.01 0.13 -0.04 2.71 2.75 3dm3C1 ASP 71 HB3 -0.02 0.00 0.00 -0.04 2.70 2.65 3dm3C1 TYR 72 H 0.14 0.72 0.42 -0.55 8.29 9.02 3dm3C1 TYR 72 HA 0.03 0.16 0.93 -0.75 4.56 4.93 3dm3C1 TYR 72 HB2 0.02 0.09 0.12 -0.04 3.06 3.24 3dm3C1 TYR 72 HB3 0.02 -0.14 0.17 -0.04 2.98 2.98 3dm3C1 TYR 72 HD2 0.03 -0.01 -0.11 -0.04 7.15 7.02 3dm3C1 TYR 72 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 3dm3C1 VAL 73 H -0.34 0.66 0.35 -0.55 8.24 8.36 3dm3C1 VAL 73 HA -0.02 0.09 1.31 -0.75 4.13 4.76 3dm3C1 VAL 73 HB -0.02 0.07 0.03 -0.04 2.12 2.15 3dm3C1 VAL 73 HG13 -0.05 -0.02 -0.31 -0.04 0.97 0.55 3dm3C1 VAL 73 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 3dm3C1 ARG 74 H -0.01 0.68 0.36 -0.55 8.46 8.93 3dm3C1 ARG 74 HA -0.12 0.22 0.97 -0.75 4.34 4.67 3dm3C1 ARG 74 HB2 0.04 -0.00 -0.04 -0.04 1.90 1.85 3dm3C1 ARG 74 HB3 0.08 -0.08 0.11 -0.04 1.80 1.87 3dm3C1 ARG 74 HG2 0.07 -0.02 -0.28 -0.04 1.67 1.40 3dm3C1 ARG 74 HG3 -0.00 0.04 -0.06 -0.04 1.67 1.61 3dm3C1 ARG 74 HD2 0.12 -0.04 -0.09 -0.04 3.22 3.17 3dm3C1 ARG 74 HD3 0.13 0.03 -0.10 -0.04 3.22 3.23 3dm3C1 VAL 75 H -0.54 0.89 0.39 -0.55 8.24 8.42 3dm3C1 VAL 75 HA -0.39 0.26 1.17 -0.75 4.13 4.41 3dm3C1 VAL 75 HB -1.72 -0.02 -0.03 -0.04 2.12 0.32 3dm3C1 VAL 75 HG13 -0.21 0.01 -0.15 -0.04 0.97 0.58 3dm3C1 VAL 75 HG23 -0.15 -0.01 -0.27 -0.04 0.95 0.47 3dm3C1 ARG 76 H -0.66 0.43 0.32 -0.55 8.46 8.00 3dm3C1 ARG 76 HA -0.22 0.50 1.05 -0.75 4.34 4.92 3dm3C1 ARG 76 HB2 -0.41 0.00 -0.09 -0.04 1.90 1.37 3dm3C1 ARG 76 HB3 -0.90 -0.08 0.09 -0.04 1.80 0.86 3dm3C1 ARG 76 HG2 -0.05 -0.04 -0.30 -0.04 1.67 1.25 3dm3C1 ARG 76 HG3 -0.02 0.05 -0.32 -0.04 1.67 1.34 3dm3C1 ARG 76 HD2 0.14 0.02 -0.10 -0.04 3.22 3.23 3dm3C1 ARG 76 HD3 0.20 -0.04 -0.10 -0.04 3.22 3.24 3dm3C1 GLY 77 H 0.02 0.61 0.27 -0.55 8.43 8.78 3dm3C1 GLY 77 HA2 0.04 0.07 0.47 -0.51 4.01 4.08 3dm3C1 GLY 77 HA3 0.05 0.10 0.25 -0.51 4.01 3.90 3dm3C1 TYR 78 H 0.18 0.38 0.23 -0.55 8.29 8.53 3dm3C1 TYR 78 HA -0.01 0.26 0.84 -0.75 4.56 4.89 3dm3C1 TYR 78 HB2 -0.01 -0.02 0.10 -0.04 3.06 3.09 3dm3C1 TYR 78 HB3 -0.01 -0.05 0.18 -0.04 2.98 3.06 3dm3C1 TYR 78 HD2 -0.03 -0.05 -0.14 -0.04 7.15 6.89 3dm3C1 TYR 78 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 3dm3C1 ILE 79 H -0.38 0.88 0.38 -0.55 8.25 8.57 3dm3C1 ILE 79 HA -0.17 0.20 0.77 -0.75 4.18 4.23 3dm3C1 ILE 79 HB -0.29 -0.06 0.10 -0.04 1.89 1.60 3dm3C1 ILE 79 HG12 -0.15 0.15 -0.03 -0.04 1.49 1.41 3dm3C1 ILE 79 HG13 -0.20 -0.07 -0.08 -0.04 1.21 0.83 3dm3C1 ILE 79 HG23 -0.19 -0.03 -0.30 -0.04 0.93 0.36 3dm3C1 ILE 79 HD13 -0.09 -0.01 -0.29 -0.04 0.88 0.45 3dm3C1 ARG 80 H -0.14 0.78 0.41 -0.55 8.46 8.95 3dm3C1 ARG 80 HA -0.17 0.03 0.64 -0.75 4.34 4.09 3dm3C1 ARG 80 HB2 -0.01 -0.04 0.15 -0.04 1.90 1.96 3dm3C1 ARG 80 HB3 -0.04 0.04 -0.31 -0.04 1.80 1.44 3dm3C1 ARG 80 HG2 0.01 0.01 -0.23 -0.04 1.67 1.42 3dm3C1 ARG 80 HG3 -0.03 0.01 -0.57 -0.04 1.67 1.04 3dm3C1 ARG 80 HD2 -0.01 -0.04 -0.17 -0.04 3.22 2.96 3dm3C1 ARG 80 HD3 0.01 0.03 -0.05 -0.04 3.22 3.16 3dm3C1 GLU 81 H -0.05 0.18 0.16 -0.55 8.60 8.34 3dm3C1 GLU 81 HA -0.04 0.27 0.90 -0.75 4.29 4.66 3dm3C1 GLU 81 HB2 -0.04 -0.05 0.04 -0.04 2.09 1.99 3dm3C1 GLU 81 HB3 -0.03 0.01 0.03 -0.04 1.99 1.95 3dm3C1 GLU 81 HG2 -0.01 -0.07 -0.21 -0.04 2.34 2.01 3dm3C1 GLU 81 HG3 -0.03 0.02 -0.18 -0.04 2.34 2.11 3dm3C1 GLY 82 H -0.01 0.74 0.14 -0.55 8.43 8.75 3dm3C1 GLY 82 HA2 -0.09 0.14 0.45 -0.51 4.01 4.01 3dm3C1 GLY 82 HA3 0.01 -0.03 0.24 -0.51 4.01 3.72 3dm3C1 TYR 83 H -0.10 0.15 0.09 -0.55 8.29 7.87 3dm3C1 TYR 83 HA -0.13 0.12 0.35 -0.75 4.56 4.15 3dm3C1 TYR 83 HB2 -0.49 -0.08 0.09 -0.04 3.06 2.53 3dm3C1 TYR 83 HB3 -0.56 0.07 -0.04 -0.04 2.98 2.41 3dm3C1 TYR 83 HD2 -0.09 -0.01 0.02 -0.04 7.15 7.03 3dm3C1 TYR 83 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 3dm3C1 TYR 84 H 0.11 0.01 -0.24 -0.55 8.29 7.61 3dm3C1 TYR 84 HA 0.06 0.23 0.63 -0.75 4.56 4.72 3dm3C1 TYR 84 HB2 0.04 -0.07 0.01 -0.04 3.06 3.00 3dm3C1 TYR 84 HB3 0.03 0.06 0.13 -0.04 2.98 3.16 3dm3C1 TYR 84 HD2 0.05 0.01 -0.03 -0.04 7.15 7.13 3dm3C1 TYR 84 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 3dm3C1 GLY 85 H 0.06 0.57 -0.59 -0.55 8.43 7.91 3dm3C1 GLY 85 HA2 0.02 0.07 0.24 -0.51 4.01 3.83 3dm3C1 GLY 85 HA3 0.05 0.11 0.43 -0.51 4.01 4.09 3dm3C1 GLY 86 H 0.07 -0.08 -0.33 -0.55 8.43 7.54 3dm3C1 GLY 86 HA2 0.01 0.23 0.72 -0.51 4.01 4.45 3dm3C1 GLY 86 HA3 0.03 0.02 0.23 -0.51 4.01 3.77 3dm3C1 LEU 87 H -0.03 0.15 0.17 -0.55 8.37 8.11 3dm3C1 LEU 87 HA -0.07 0.18 0.59 -0.75 4.35 4.30 3dm3C1 LEU 87 HB2 -0.07 0.00 0.20 -0.04 1.64 1.74 3dm3C1 LEU 87 HB3 -0.10 -0.06 0.11 -0.04 1.64 1.55 3dm3C1 LEU 87 HG -0.09 0.07 -0.02 -0.04 1.64 1.55 3dm3C1 LEU 87 HD13 -0.17 -0.00 -0.17 -0.04 0.93 0.55 3dm3C1 LEU 87 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.69 3dm3C1 GLU 88 H -0.08 0.78 0.41 -0.55 8.60 9.17 3dm3C1 GLU 88 HA -0.06 0.29 0.97 -0.75 4.29 4.73 3dm3C1 GLU 88 HB2 -0.01 -0.08 -0.24 -0.04 2.09 1.72 3dm3C1 GLU 88 HB3 -0.03 -0.01 -0.29 -0.04 1.99 1.62 3dm3C1 GLU 88 HG2 0.03 0.00 -0.58 -0.04 2.34 1.75 3dm3C1 GLU 88 HG3 -0.00 0.02 -0.21 -0.04 2.34 2.11 3dm3C1 CYS 89 H -0.03 0.71 0.31 -0.55 8.50 8.95 3dm3C1 CYS 89 HA 0.01 0.35 0.95 -0.75 4.58 5.14 3dm3C1 CYS 89 HB2 0.04 0.01 -0.22 -0.04 2.97 2.76 3dm3C1 CYS 89 HB3 0.12 -0.05 0.04 -0.04 2.97 3.03 3dm3C1 THR 90 H 0.11 0.58 0.14 -0.55 8.28 8.56 3dm3C1 THR 90 HA 0.25 0.10 0.69 -0.75 4.39 4.68 3dm3C1 THR 90 HB 0.15 -0.06 0.24 -0.04 4.32 4.62 3dm3C1 THR 90 HG23 0.12 0.02 -0.04 -0.04 1.22 1.28 3dm3C1 ALA 91 H 0.12 0.43 0.21 -0.55 8.40 8.61 3dm3C1 ALA 91 HA 0.03 0.02 0.32 -0.75 4.34 3.95 3dm3C1 ALA 91 HB3 0.04 -0.01 -0.08 -0.04 1.41 1.33 3dm3C1 ASN 92 H -0.05 0.67 0.54 -0.55 8.53 9.15 3dm3C1 ASN 92 HA 0.08 0.11 0.84 -0.75 4.76 5.04 3dm3C1 ASN 92 HB2 0.00 0.12 0.15 -0.04 2.88 3.11 3dm3C1 ASN 92 HB3 0.12 -0.04 0.04 -0.04 2.79 2.86 3dm3C1 ASN 92 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 3dm3C1 ASN 92 HD22 0.05 0.00 -0.11 -0.04 7.74 7.64 3dm3C1 TYR 93 H -0.15 0.26 0.37 -0.55 8.29 8.22 3dm3C1 TYR 93 HA 0.04 0.12 0.52 -0.75 4.56 4.49 3dm3C1 TYR 93 HB2 0.02 0.01 0.09 -0.04 3.06 3.14 3dm3C1 TYR 93 HB3 0.02 0.09 -0.25 -0.04 2.98 2.80 3dm3C1 TYR 93 HD2 0.00 0.01 -0.34 -0.04 7.15 6.79 3dm3C1 TYR 93 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.67 3dm3C1 VAL 94 H 0.22 0.28 0.13 -0.55 8.24 8.31 3dm3C1 VAL 94 HA 0.05 0.27 0.98 -0.75 4.13 4.67 3dm3C1 VAL 94 HB 0.11 -0.01 0.02 -0.04 2.12 2.20 3dm3C1 VAL 94 HG13 0.07 -0.01 -0.25 -0.04 0.97 0.74 3dm3C1 VAL 94 HG23 0.14 -0.02 -0.25 -0.04 0.95 0.77 3dm3C1 GLU 95 H 0.12 0.67 0.33 -0.55 8.60 9.17 3dm3C1 GLU 95 HA 0.06 0.19 0.97 -0.75 4.29 4.75 3dm3C1 GLU 95 HB2 0.12 -0.01 0.05 -0.04 2.09 2.20 3dm3C1 GLU 95 HB3 0.04 0.05 0.00 -0.04 1.99 2.05 3dm3C1 GLU 95 HG2 -0.00 0.05 -0.08 -0.04 2.34 2.27 3dm3C1 GLU 95 HG3 0.20 -0.10 -0.34 -0.04 2.34 2.06 3dm3C1 ILE 96 H 0.02 0.21 0.13 -0.55 8.25 8.06 3dm3C1 ILE 96 HA 0.02 0.15 0.93 -0.75 4.18 4.54 3dm3C1 ILE 96 HB 0.01 0.02 0.12 -0.04 1.89 2.00 3dm3C1 ILE 96 HG12 -0.02 0.00 -0.20 -0.04 1.49 1.23 3dm3C1 ILE 96 HG13 -0.00 -0.02 -0.10 -0.04 1.21 1.04 3dm3C1 ILE 96 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.67 3dm3C1 ILE 96 HD13 -0.03 0.02 -0.01 -0.04 0.88 0.83 3dm3C1 LEU 97 H 0.08 0.59 0.40 -0.55 8.37 8.89 3dm3C1 LEU 97 HA 0.06 0.13 0.69 -0.75 4.35 4.47 3dm3C1 LEU 97 HB2 0.29 0.02 -0.07 -0.04 1.64 1.84 3dm3C1 LEU 97 HB3 0.13 -0.01 0.01 -0.04 1.64 1.73 3dm3C1 LEU 97 HG 0.09 -0.05 -0.23 -0.04 1.64 1.41 3dm3C1 LEU 97 HD13 0.17 -0.00 -0.14 -0.04 0.93 0.92 3dm3C1 LEU 97 HD23 0.07 0.01 -0.18 -0.04 0.89 0.75 3dm3C1 LYS 98 H 0.11 0.35 0.11 -0.55 8.42 8.44 3dm3C1 LYS 98 HA 0.04 0.13 0.65 -0.75 4.32 4.39 3dm3C1 LYS 98 HB2 0.03 0.09 -0.17 -0.04 1.87 1.78 3dm3C1 LYS 98 HB3 0.12 -0.10 0.11 -0.04 1.79 1.88 3dm3C1 LYS 98 HG2 -0.02 -0.04 -0.04 -0.04 1.46 1.32 3dm3C1 LYS 98 HG3 0.03 0.12 -0.28 -0.04 1.46 1.29 3dm3C1 LYS 98 HD2 0.01 -0.02 0.08 -0.04 1.69 1.72 3dm3C1 LYS 98 HD3 -0.01 0.02 0.06 -0.04 1.68 1.72 3dm3C1 LYS 98 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.98 3dm3C1 LYS 98 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3dm3C1 LYS 99 H 0.02 0.17 0.06 -0.55 8.42 8.11 3dm3C1 LYS 99 HA 0.02 -0.03 0.51 -0.75 4.32 4.06 3dm3C1 LYS 99 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 3dm3C1 LYS 99 HB3 0.00 0.11 0.01 -0.04 1.79 1.88 3dm3C1 LYS 99 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 3dm3C1 LYS 99 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 3dm3C1 LYS 99 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3dm3C1 LYS 99 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 3dm3C1 LYS 99 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 3dm3C1 LYS 99 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3dm3C1 GLY 100 H 0.01 0.03 0.08 -0.55 8.43 8.00 3dm3C1 GLY 100 HA2 0.02 0.13 0.36 -0.51 4.01 4.01 3dm3C1 GLY 100 HA3 0.02 -0.02 0.09 -0.51 4.01 3.58 3dm3C1 GLU 101 H 0.01 0.15 0.06 -0.55 8.60 8.27 3dm3C1 GLU 101 HA 0.00 0.14 0.25 -0.75 4.29 3.92 3dm3C1 GLU 101 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 3dm3C1 GLU 101 HB3 0.01 -0.01 0.09 -0.04 1.99 2.03 3dm3C1 GLU 101 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 3dm3C1 GLU 101 HG3 0.00 0.01 0.03 -0.04 2.34 2.34