============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 31 1.000 -2.497 9.033 -2.632 -99.200 -91.000 PHE 52 1.000 1.120 -9.297 -1.835 -99.200 -91.000 PHE 61 1.000 -7.112 3.474 -6.013 -99.200 -91.000 TRP 66 1.040 -6.598 1.239 -2.659 -99.200 -91.000 TRP6 66 1.020 -6.022 -1.037 -2.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dv5A12 ALA 2 H -0.00 0.02 0.10 -0.55 8.40 7.96 1dv5A12 ALA 2 HA -0.01 -0.05 0.19 -0.75 4.34 3.72 1dv5A12 ALA 2 HB3 -0.01 -0.04 0.09 -0.04 1.41 1.41 1dv5A12 ASP 3 H -0.02 0.07 0.11 -0.55 8.40 8.02 1dv5A12 ASP 3 HA -0.01 -0.00 0.42 -0.75 4.63 4.28 1dv5A12 ASP 3 HB2 0.00 0.18 0.08 -0.04 2.71 2.93 1dv5A12 ASP 3 HB3 0.00 -0.06 0.17 -0.04 2.70 2.78 1dv5A12 GLU 4 H 0.01 0.14 0.20 -0.55 8.60 8.39 1dv5A12 GLU 4 HA 0.02 0.01 0.46 -0.75 4.29 4.02 1dv5A12 GLU 4 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 1dv5A12 GLU 4 HB3 0.00 0.20 -0.31 -0.04 1.99 1.84 1dv5A12 GLU 4 HG2 0.00 -0.05 -0.11 -0.04 2.34 2.14 1dv5A12 GLU 4 HG3 0.01 -0.13 -0.15 -0.04 2.34 2.03 1dv5A12 ALA 5 H -0.01 0.18 -0.73 -0.55 8.40 7.30 1dv5A12 ALA 5 HA 0.00 0.12 0.43 -0.75 4.34 4.14 1dv5A12 ALA 5 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 1dv5A12 ILE 6 H 0.02 -0.12 -0.48 -0.55 8.25 7.12 1dv5A12 ILE 6 HA 0.02 0.25 0.72 -0.75 4.18 4.41 1dv5A12 ILE 6 HB 0.04 -0.14 0.09 -0.04 1.89 1.84 1dv5A12 ILE 6 HG12 -0.75 0.05 -0.02 -0.04 1.49 0.72 1dv5A12 ILE 6 HG13 -0.24 -0.02 -0.06 -0.04 1.21 0.85 1dv5A12 ILE 6 HG23 0.28 0.03 -0.19 -0.04 0.93 1.01 1dv5A12 ILE 6 HD13 0.10 0.05 0.04 -0.04 0.88 1.03 1dv5A12 LYS 7 H 0.08 -0.02 -0.02 -0.55 8.42 7.90 1dv5A12 LYS 7 HA 0.09 0.13 0.44 -0.75 4.32 4.23 1dv5A12 LYS 7 HB2 0.05 -0.06 0.16 -0.04 1.87 1.98 1dv5A12 LYS 7 HB3 0.04 0.08 0.08 -0.04 1.79 1.94 1dv5A12 LYS 7 HG2 0.03 -0.02 0.10 -0.04 1.46 1.53 1dv5A12 LYS 7 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 1dv5A12 LYS 7 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1dv5A12 LYS 7 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 1dv5A12 LYS 7 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 1dv5A12 LYS 7 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1dv5A12 ASN 8 H 0.06 0.55 -0.08 -0.55 8.53 8.50 1dv5A12 ASN 8 HA 0.04 0.11 0.42 -0.75 4.76 4.58 1dv5A12 ASN 8 HB2 0.03 0.29 0.17 -0.04 2.88 3.32 1dv5A12 ASN 8 HB3 0.03 0.00 -0.03 -0.04 2.79 2.76 1dv5A12 ASN 8 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1dv5A12 ASN 8 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1dv5A12 GLY 9 H 0.09 0.23 -0.40 -0.55 8.43 7.81 1dv5A12 GLY 9 HA2 0.09 -0.00 0.34 -0.51 4.01 3.93 1dv5A12 GLY 9 HA3 0.17 0.22 0.30 -0.51 4.01 4.19 1dv5A12 VAL 10 H 0.24 0.62 -0.30 -0.55 8.24 8.25 1dv5A12 VAL 10 HA 0.01 0.01 0.28 -0.75 4.13 3.67 1dv5A12 VAL 10 HB 0.07 0.12 0.13 -0.04 2.12 2.40 1dv5A12 VAL 10 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.68 1dv5A12 VAL 10 HG23 -0.28 -0.02 -0.05 -0.04 0.95 0.55 1dv5A12 LEU 11 H 0.06 0.44 -0.30 -0.55 8.37 8.02 1dv5A12 LEU 11 HA 0.03 -0.01 0.43 -0.75 4.35 4.04 1dv5A12 LEU 11 HB2 0.03 0.22 0.20 -0.04 1.64 2.05 1dv5A12 LEU 11 HB3 0.03 0.01 0.08 -0.04 1.64 1.72 1dv5A12 LEU 11 HG 0.01 -0.05 -0.03 -0.04 1.64 1.53 1dv5A12 LEU 11 HD13 0.02 0.03 -0.02 -0.04 0.93 0.92 1dv5A12 LEU 11 HD23 0.02 0.02 -0.22 -0.04 0.89 0.66 1dv5A12 ASP 12 H 0.05 1.13 0.09 -0.55 8.40 9.12 1dv5A12 ASP 12 HA 0.03 -0.03 0.36 -0.75 4.63 4.24 1dv5A12 ASP 12 HB2 0.04 0.12 0.02 -0.04 2.71 2.86 1dv5A12 ASP 12 HB3 0.05 0.03 0.09 -0.04 2.70 2.83 1dv5A12 ILE 13 H 0.07 1.15 0.05 -0.55 8.25 8.96 1dv5A12 ILE 13 HA 0.04 -0.02 0.32 -0.75 4.18 3.77 1dv5A12 ILE 13 HB 0.08 0.25 0.06 -0.04 1.89 2.23 1dv5A12 ILE 13 HG12 0.06 -0.04 0.02 -0.04 1.49 1.49 1dv5A12 ILE 13 HG13 0.06 -0.05 0.02 -0.04 1.21 1.21 1dv5A12 ILE 13 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1dv5A12 ILE 13 HD13 0.16 -0.02 -0.05 -0.04 0.88 0.94 1dv5A12 LEU 14 H 0.03 0.25 -1.09 -0.55 8.37 7.02 1dv5A12 LEU 14 HA 0.03 0.03 0.66 -0.75 4.35 4.31 1dv5A12 LEU 14 HB2 0.03 0.21 0.31 -0.04 1.64 2.15 1dv5A12 LEU 14 HB3 0.03 -0.11 0.03 -0.04 1.64 1.55 1dv5A12 LEU 14 HG 0.05 -0.08 -0.05 -0.04 1.64 1.52 1dv5A12 LEU 14 HD13 0.03 -0.05 -0.14 -0.04 0.93 0.73 1dv5A12 LEU 14 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1dv5A12 ALA 15 H 0.03 0.97 0.30 -0.55 8.40 9.15 1dv5A12 ALA 15 HA 0.02 -0.06 0.47 -0.75 4.34 4.01 1dv5A12 ALA 15 HB3 0.02 -0.03 0.11 -0.04 1.41 1.46 1dv5A12 ASP 16 H 0.02 0.79 -0.32 -0.55 8.40 8.35 1dv5A12 ASP 16 HA 0.01 0.03 0.38 -0.75 4.63 4.29 1dv5A12 ASP 16 HB2 0.02 0.20 -0.01 -0.04 2.71 2.88 1dv5A12 ASP 16 HB3 0.02 0.05 -0.10 -0.04 2.70 2.63 1dv5A12 LEU 17 H 0.02 0.27 -0.33 -0.55 8.37 7.79 1dv5A12 LEU 17 HA 0.01 0.01 0.43 -0.75 4.35 4.05 1dv5A12 LEU 17 HB2 0.02 0.28 0.38 -0.04 1.64 2.28 1dv5A12 LEU 17 HB3 0.02 -0.07 0.09 -0.04 1.64 1.64 1dv5A12 LEU 17 HG 0.01 -0.01 0.10 -0.04 1.64 1.70 1dv5A12 LEU 17 HD13 0.02 0.03 0.07 -0.04 0.93 1.01 1dv5A12 LEU 17 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 1dv5A12 THR 18 H 0.02 0.55 0.01 -0.55 8.28 8.32 1dv5A12 THR 18 HA 0.00 0.17 0.51 -0.75 4.39 4.32 1dv5A12 THR 18 HB 0.01 -0.05 0.08 -0.04 4.32 4.32 1dv5A12 THR 18 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.16 1dv5A12 GLY 19 H 0.01 0.34 -0.45 -0.55 8.43 7.79 1dv5A12 GLY 19 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 1dv5A12 GLY 19 HA3 0.01 0.06 0.48 -0.51 4.01 4.05 1dv5A12 SER 20 H 0.01 0.12 -0.10 -0.55 8.46 7.95 1dv5A12 SER 20 HA 0.01 0.27 1.01 -0.75 4.49 5.03 1dv5A12 SER 20 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 1dv5A12 SER 20 HB3 0.01 -0.28 0.03 -0.04 3.93 3.65 1dv5A12 ASP 21 H 0.01 0.26 0.11 -0.55 8.40 8.24 1dv5A12 ASP 21 HA 0.01 0.16 0.74 -0.75 4.63 4.79 1dv5A12 ASP 21 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 1dv5A12 ASP 21 HB3 0.01 0.06 0.07 -0.04 2.70 2.80 1dv5A12 ASP 22 H 0.01 0.09 -0.47 -0.55 8.40 7.49 1dv5A12 ASP 22 HA 0.01 0.18 0.57 -0.75 4.63 4.63 1dv5A12 ASP 22 HB2 0.01 -0.00 0.06 -0.04 2.71 2.74 1dv5A12 ASP 22 HB3 0.01 0.04 -0.10 -0.04 2.70 2.61 1dv5A12 VAL 23 H 0.02 0.15 -0.10 -0.55 8.24 7.76 1dv5A12 VAL 23 HA 0.02 0.12 0.56 -0.75 4.13 4.08 1dv5A12 VAL 23 HB 0.02 0.01 0.04 -0.04 2.12 2.15 1dv5A12 VAL 23 HG13 0.02 -0.02 0.01 -0.04 0.97 0.94 1dv5A12 VAL 23 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 1dv5A12 LYS 24 H 0.01 0.02 -0.24 -0.55 8.42 7.66 1dv5A12 LYS 24 HA 0.02 0.03 0.25 -0.75 4.32 3.87 1dv5A12 LYS 24 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 1dv5A12 LYS 24 HB3 0.01 0.10 -0.02 -0.04 1.79 1.84 1dv5A12 LYS 24 HG2 0.01 0.03 0.10 -0.04 1.46 1.56 1dv5A12 LYS 24 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.40 1dv5A12 LYS 24 HD2 0.01 0.05 -0.10 -0.04 1.69 1.61 1dv5A12 LYS 24 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 1dv5A12 LYS 24 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1dv5A12 LYS 24 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1dv5A12 LYS 25 H 0.01 -0.02 -1.14 -0.55 8.42 6.71 1dv5A12 LYS 25 HA 0.01 0.16 0.83 -0.75 4.32 4.57 1dv5A12 LYS 25 HB2 0.01 0.02 -0.04 -0.04 1.87 1.81 1dv5A12 LYS 25 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 1dv5A12 LYS 25 HG2 0.00 0.01 -0.04 -0.04 1.46 1.39 1dv5A12 LYS 25 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.40 1dv5A12 LYS 25 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1dv5A12 LYS 25 HD3 0.00 -0.05 -0.23 -0.04 1.68 1.36 1dv5A12 LYS 25 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1dv5A12 LYS 25 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1dv5A12 ASN 26 H 0.01 0.35 0.18 -0.55 8.53 8.53 1dv5A12 ASN 26 HA 0.00 0.01 0.38 -0.75 4.76 4.40 1dv5A12 ASN 26 HB2 0.01 0.30 0.22 -0.04 2.88 3.37 1dv5A12 ASN 26 HB3 0.01 -0.29 -0.04 -0.04 2.79 2.43 1dv5A12 ASN 26 HD21 0.01 -0.13 -0.17 -0.04 7.03 6.70 1dv5A12 ASN 26 HD22 0.00 0.06 -0.04 -0.04 7.74 7.73 1dv5A12 LEU 27 H -0.00 0.14 0.15 -0.55 8.37 8.12 1dv5A12 LEU 27 HA -0.00 0.25 0.89 -0.75 4.35 4.73 1dv5A12 LEU 27 HB2 -0.01 -0.00 0.16 -0.04 1.64 1.75 1dv5A12 LEU 27 HB3 -0.01 -0.10 0.23 -0.04 1.64 1.72 1dv5A12 LEU 27 HG 0.00 0.34 -0.17 -0.04 1.64 1.77 1dv5A12 LEU 27 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 1dv5A12 LEU 27 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 1dv5A12 ASP 28 H 0.00 0.09 -0.36 -0.55 8.40 7.58 1dv5A12 ASP 28 HA -0.01 0.04 0.46 -0.75 4.63 4.37 1dv5A12 ASP 28 HB2 -0.01 -0.03 -0.27 -0.04 2.71 2.37 1dv5A12 ASP 28 HB3 -0.00 0.01 0.14 -0.04 2.70 2.81 1dv5A12 LEU 29 H 0.01 0.19 -0.06 -0.55 8.37 7.96 1dv5A12 LEU 29 HA 0.02 0.13 0.62 -0.75 4.35 4.36 1dv5A12 LEU 29 HB2 0.02 0.01 -0.01 -0.04 1.64 1.61 1dv5A12 LEU 29 HB3 0.02 0.02 0.10 -0.04 1.64 1.74 1dv5A12 LEU 29 HG 0.03 0.14 -0.23 -0.04 1.64 1.54 1dv5A12 LEU 29 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1dv5A12 LEU 29 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.65 1dv5A12 ASN 30 H 0.03 0.27 0.17 -0.55 8.53 8.46 1dv5A12 ASN 30 HA 0.06 0.08 0.23 -0.75 4.76 4.37 1dv5A12 ASN 30 HB2 0.05 0.13 0.15 -0.04 2.88 3.16 1dv5A12 ASN 30 HB3 0.08 -0.34 0.05 -0.04 2.79 2.55 1dv5A12 ASN 30 HD21 0.02 0.11 0.06 -0.04 7.03 7.18 1dv5A12 ASN 30 HD22 0.01 0.04 0.01 -0.04 7.74 7.77 1dv5A12 LEU 31 H 0.14 0.91 0.39 -0.55 8.37 9.26 1dv5A12 LEU 31 HA 0.10 0.11 0.72 -0.75 4.35 4.52 1dv5A12 LEU 31 HB2 0.26 0.08 0.09 -0.04 1.64 2.03 1dv5A12 LEU 31 HB3 0.15 -0.10 0.12 -0.04 1.64 1.77 1dv5A12 LEU 31 HG 0.08 0.18 0.06 -0.04 1.64 1.91 1dv5A12 LEU 31 HD13 0.09 -0.05 -0.40 -0.04 0.93 0.54 1dv5A12 LEU 31 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1dv5A12 PHE 32 H 0.25 -0.13 -0.34 -0.55 8.34 7.57 1dv5A12 PHE 32 HA 0.04 0.40 0.90 -0.75 4.62 5.20 1dv5A12 PHE 32 HB2 0.05 -0.11 0.04 -0.04 3.15 3.09 1dv5A12 PHE 32 HB3 0.04 0.07 -0.08 -0.04 3.06 3.06 1dv5A12 PHE 32 HD2 0.06 -0.06 -0.32 -0.04 7.28 6.92 1dv5A12 PHE 32 HE2 0.09 0.02 -0.07 -0.04 7.38 7.39 1dv5A12 PHE 32 HZ 0.14 -0.07 -0.11 -0.04 7.32 7.24 1dv5A12 GLU 33 H 0.18 0.02 0.08 -0.55 8.60 8.33 1dv5A12 GLU 33 HA 0.09 0.18 0.43 -0.75 4.29 4.24 1dv5A12 GLU 33 HB2 0.08 -0.04 0.13 -0.04 2.09 2.21 1dv5A12 GLU 33 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 1dv5A12 GLU 33 HG2 0.04 0.06 0.13 -0.04 2.34 2.53 1dv5A12 GLU 33 HG3 0.05 0.02 0.08 -0.04 2.34 2.45 1dv5A12 THR 34 H 0.08 -0.09 -0.59 -0.55 8.28 7.12 1dv5A12 THR 34 HA 0.03 0.19 0.67 -0.75 4.39 4.52 1dv5A12 THR 34 HB 0.04 0.01 0.04 -0.04 4.32 4.37 1dv5A12 THR 34 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 1dv5A12 GLY 35 H 0.02 0.19 -0.42 -0.55 8.43 7.67 1dv5A12 GLY 35 HA2 -0.04 0.13 0.26 -0.51 4.01 3.85 1dv5A12 GLY 35 HA3 -0.01 0.12 0.50 -0.51 4.01 4.11 1dv5A12 LEU 36 H 0.00 -0.11 -0.42 -0.55 8.37 7.30 1dv5A12 LEU 36 HA -0.01 0.15 0.41 -0.75 4.35 4.15 1dv5A12 LEU 36 HB2 0.03 -0.08 0.09 -0.04 1.64 1.64 1dv5A12 LEU 36 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 1dv5A12 LEU 36 HG 0.01 0.02 -0.13 -0.04 1.64 1.50 1dv5A12 LEU 36 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 1dv5A12 LEU 36 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1dv5A12 LEU 37 H -0.07 0.22 -0.03 -0.55 8.37 7.94 1dv5A12 LEU 37 HA -0.10 0.17 0.90 -0.75 4.35 4.57 1dv5A12 LEU 37 HB2 0.02 -0.03 0.02 -0.04 1.64 1.61 1dv5A12 LEU 37 HB3 -0.15 0.08 0.03 -0.04 1.64 1.56 1dv5A12 LEU 37 HG -0.04 -0.04 0.13 -0.04 1.64 1.65 1dv5A12 LEU 37 HD13 0.06 0.03 -0.09 -0.04 0.93 0.88 1dv5A12 LEU 37 HD23 0.03 -0.05 -0.06 -0.04 0.89 0.78 1dv5A12 ASP 38 H -0.25 -0.17 0.14 -0.55 8.40 7.57 1dv5A12 ASP 38 HA -0.56 0.28 0.93 -0.75 4.63 4.53 1dv5A12 ASP 38 HB2 -0.14 0.05 -0.07 -0.04 2.71 2.51 1dv5A12 ASP 38 HB3 -0.12 -0.14 0.06 -0.04 2.70 2.46 1dv5A12 SER 39 H -0.11 -0.09 0.17 -0.55 8.46 7.88 1dv5A12 SER 39 HA 0.17 0.13 0.45 -0.75 4.49 4.49 1dv5A12 SER 39 HB2 0.07 0.27 0.16 -0.04 3.95 4.41 1dv5A12 SER 39 HB3 -0.01 -0.06 -0.08 -0.04 3.93 3.74 1dv5A12 MET 40 H -0.02 0.24 0.17 -0.55 8.47 8.31 1dv5A12 MET 40 HA 0.00 0.12 0.37 -0.75 4.52 4.25 1dv5A12 MET 40 HB2 -0.02 -0.02 0.18 -0.04 2.15 2.25 1dv5A12 MET 40 HB3 -0.01 0.09 -0.03 -0.04 2.03 2.04 1dv5A12 MET 40 HG2 -0.01 0.07 0.04 -0.04 2.63 2.69 1dv5A12 MET 40 HG3 -0.01 0.02 0.10 -0.04 2.56 2.63 1dv5A12 MET 40 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.06 1dv5A12 GLY 41 H -0.01 -0.18 -0.42 -0.55 8.43 7.27 1dv5A12 GLY 41 HA2 -0.00 0.15 0.42 -0.51 4.01 4.07 1dv5A12 GLY 41 HA3 0.00 0.08 0.28 -0.51 4.01 3.86 1dv5A12 THR 42 H 0.08 0.17 -0.07 -0.55 8.28 7.91 1dv5A12 THR 42 HA 0.00 0.02 0.33 -0.75 4.39 3.98 1dv5A12 THR 42 HB 0.22 -0.01 0.13 -0.04 4.32 4.63 1dv5A12 THR 42 HG23 0.17 -0.02 -0.12 -0.04 1.22 1.21 1dv5A12 VAL 43 H 0.02 0.26 -0.42 -0.55 8.24 7.55 1dv5A12 VAL 43 HA -0.04 -0.01 0.32 -0.75 4.13 3.65 1dv5A12 VAL 43 HB -0.00 0.33 0.15 -0.04 2.12 2.55 1dv5A12 VAL 43 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.85 1dv5A12 VAL 43 HG23 0.00 -0.04 0.01 -0.04 0.95 0.89 1dv5A12 GLN 44 H -0.01 0.47 -0.27 -0.55 8.47 8.12 1dv5A12 GLN 44 HA -0.01 0.04 0.45 -0.75 4.36 4.09 1dv5A12 GLN 44 HB2 -0.00 -0.01 0.17 -0.04 2.15 2.26 1dv5A12 GLN 44 HB3 0.00 0.09 0.28 -0.04 2.02 2.35 1dv5A12 GLN 44 HG2 0.01 0.00 -0.08 -0.04 2.40 2.29 1dv5A12 GLN 44 HG3 0.01 -0.05 -0.07 -0.04 2.39 2.24 1dv5A12 GLN 44 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.89 1dv5A12 GLN 44 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1dv5A12 LEU 45 H -0.01 0.33 0.06 -0.55 8.37 8.20 1dv5A12 LEU 45 HA -0.01 0.03 0.31 -0.75 4.35 3.93 1dv5A12 LEU 45 HB2 -0.04 -0.01 -0.09 -0.04 1.64 1.46 1dv5A12 LEU 45 HB3 -0.00 0.05 0.01 -0.04 1.64 1.66 1dv5A12 LEU 45 HG -0.04 0.16 0.16 -0.04 1.64 1.88 1dv5A12 LEU 45 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.86 1dv5A12 LEU 45 HD23 0.03 -0.04 -0.23 -0.04 0.89 0.60 1dv5A12 LEU 46 H -0.11 0.82 -0.29 -0.55 8.37 8.25 1dv5A12 LEU 46 HA -0.17 -0.05 0.28 -0.75 4.35 3.66 1dv5A12 LEU 46 HB2 -0.14 0.23 0.06 -0.04 1.64 1.75 1dv5A12 LEU 46 HB3 -0.12 0.01 -0.05 -0.04 1.64 1.44 1dv5A12 LEU 46 HG -0.54 -0.03 -0.09 -0.04 1.64 0.93 1dv5A12 LEU 46 HD13 -0.22 0.04 -0.08 -0.04 0.93 0.63 1dv5A12 LEU 46 HD23 -0.36 -0.02 -0.11 -0.04 0.89 0.36 1dv5A12 LEU 47 H -0.04 0.61 -0.16 -0.55 8.37 8.24 1dv5A12 LEU 47 HA -0.01 0.02 0.51 -0.75 4.35 4.12 1dv5A12 LEU 47 HB2 -0.01 0.23 0.28 -0.04 1.64 2.10 1dv5A12 LEU 47 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 1dv5A12 LEU 47 HG -0.00 -0.03 0.04 -0.04 1.64 1.61 1dv5A12 LEU 47 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 1dv5A12 LEU 47 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 1dv5A12 GLU 48 H -0.00 0.46 -0.29 -0.55 8.60 8.22 1dv5A12 GLU 48 HA 0.08 0.09 0.72 -0.75 4.29 4.43 1dv5A12 GLU 48 HB2 0.03 0.03 -0.01 -0.04 2.09 2.09 1dv5A12 GLU 48 HB3 0.06 0.00 0.01 -0.04 1.99 2.01 1dv5A12 GLU 48 HG2 0.07 -0.01 0.00 -0.04 2.34 2.37 1dv5A12 GLU 48 HG3 0.14 -0.07 0.11 -0.04 2.34 2.48 1dv5A12 LEU 49 H -0.01 0.46 -0.18 -0.55 8.37 8.09 1dv5A12 LEU 49 HA -0.08 0.09 0.83 -0.75 4.35 4.44 1dv5A12 LEU 49 HB2 -0.12 0.10 -0.00 -0.04 1.64 1.58 1dv5A12 LEU 49 HB3 -0.15 -0.07 0.01 -0.04 1.64 1.39 1dv5A12 LEU 49 HG -0.21 0.07 -0.22 -0.04 1.64 1.24 1dv5A12 LEU 49 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.65 1dv5A12 LEU 49 HD23 -1.22 0.01 -0.10 -0.04 0.89 -0.46 1dv5A12 GLN 50 H 0.04 0.35 -0.21 -0.55 8.47 8.11 1dv5A12 GLN 50 HA 0.07 -0.01 0.98 -0.75 4.36 4.64 1dv5A12 GLN 50 HB2 -0.00 0.10 0.11 -0.04 2.15 2.32 1dv5A12 GLN 50 HB3 0.01 0.01 0.16 -0.04 2.02 2.16 1dv5A12 GLN 50 HG2 0.02 -0.05 0.16 -0.04 2.40 2.49 1dv5A12 GLN 50 HG3 0.03 -0.02 0.13 -0.04 2.39 2.49 1dv5A12 GLN 50 HE21 0.01 -0.01 0.01 -0.04 6.97 6.95 1dv5A12 GLN 50 HE22 0.01 -0.09 0.01 -0.04 7.69 7.58 1dv5A12 SER 51 H 0.17 -0.10 -0.55 -0.55 8.46 7.43 1dv5A12 SER 51 HA 0.05 0.28 0.91 -0.75 4.49 4.97 1dv5A12 SER 51 HB2 0.06 0.23 0.05 -0.04 3.95 4.26 1dv5A12 SER 51 HB3 0.05 -0.02 0.01 -0.04 3.93 3.94 1dv5A12 GLN 52 H 0.19 0.27 0.06 -0.55 8.47 8.45 1dv5A12 GLN 52 HA -0.10 0.14 0.51 -0.75 4.36 4.16 1dv5A12 GLN 52 HB2 0.01 0.15 0.15 -0.04 2.15 2.42 1dv5A12 GLN 52 HB3 -0.47 -0.03 0.09 -0.04 2.02 1.57 1dv5A12 GLN 52 HG2 0.04 -0.06 0.05 -0.04 2.40 2.38 1dv5A12 GLN 52 HG3 0.06 0.01 0.08 -0.04 2.39 2.50 1dv5A12 GLN 52 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1dv5A12 GLN 52 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.61 1dv5A12 PHE 53 H 0.40 -0.24 -0.30 -0.55 8.34 7.65 1dv5A12 PHE 53 HA 0.01 0.19 0.87 -0.75 4.62 4.95 1dv5A12 PHE 53 HB2 0.03 0.27 0.13 -0.04 3.15 3.54 1dv5A12 PHE 53 HB3 0.03 0.03 0.03 -0.04 3.06 3.10 1dv5A12 PHE 53 HD2 0.02 -0.03 0.08 -0.04 7.28 7.31 1dv5A12 PHE 53 HE2 0.02 0.07 0.04 -0.04 7.38 7.47 1dv5A12 PHE 53 HZ 0.02 -0.10 -0.05 -0.04 7.32 7.14 1dv5A12 GLY 54 H 0.21 -0.26 -0.29 -0.55 8.43 7.55 1dv5A12 GLY 54 HA2 0.08 0.03 0.13 -0.51 4.01 3.73 1dv5A12 GLY 54 HA3 0.07 0.11 0.40 -0.51 4.01 4.08 1dv5A12 VAL 55 H 0.10 0.81 0.31 -0.55 8.24 8.91 1dv5A12 VAL 55 HA 0.07 0.19 0.63 -0.75 4.13 4.26 1dv5A12 VAL 55 HB 0.06 0.02 -0.01 -0.04 2.12 2.15 1dv5A12 VAL 55 HG13 0.01 -0.05 -0.37 -0.04 0.97 0.52 1dv5A12 VAL 55 HG23 0.10 0.02 -0.04 -0.04 0.95 1.00 1dv5A12 ASP 56 H 0.06 0.26 0.11 -0.55 8.40 8.28 1dv5A12 ASP 56 HA -0.00 0.17 0.86 -0.75 4.63 4.90 1dv5A12 ASP 56 HB2 0.03 0.10 -0.16 -0.04 2.71 2.63 1dv5A12 ASP 56 HB3 0.04 -0.00 0.05 -0.04 2.70 2.75 1dv5A12 ALA 57 H -0.06 0.26 0.03 -0.55 8.40 8.08 1dv5A12 ALA 57 HA 0.05 0.19 0.63 -0.75 4.34 4.46 1dv5A12 ALA 57 HB3 -0.36 -0.01 -0.18 -0.04 1.41 0.81 1dv5A12 PRO 58 HA 0.03 0.10 0.59 -0.51 4.44 4.65 1dv5A12 PRO 58 HB2 0.04 -0.07 0.05 -0.04 2.28 2.26 1dv5A12 PRO 58 HB3 0.03 0.11 0.07 -0.04 2.02 2.19 1dv5A12 PRO 58 HG2 0.11 0.02 0.07 -0.04 2.03 2.18 1dv5A12 PRO 58 HG3 0.07 0.12 0.04 -0.04 2.03 2.21 1dv5A12 PRO 58 HD2 0.16 0.08 0.15 -0.04 3.68 4.03 1dv5A12 PRO 58 HD3 0.08 0.22 0.08 -0.04 3.65 4.00 1dv5A12 VAL 59 H 0.02 0.28 0.22 -0.55 8.24 8.21 1dv5A12 VAL 59 HA 0.10 0.05 0.36 -0.75 4.13 3.88 1dv5A12 VAL 59 HB -0.01 0.03 0.02 -0.04 2.12 2.12 1dv5A12 VAL 59 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.92 1dv5A12 VAL 59 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 1dv5A12 SER 60 H -0.03 -0.04 -0.57 -0.55 8.46 7.28 1dv5A12 SER 60 HA -0.07 0.06 0.29 -0.75 4.49 4.01 1dv5A12 SER 60 HB2 -0.04 0.07 -0.09 -0.04 3.95 3.85 1dv5A12 SER 60 HB3 -0.03 0.01 0.04 -0.04 3.93 3.91 1dv5A12 GLU 61 H -0.13 0.15 -0.40 -0.55 8.60 7.67 1dv5A12 GLU 61 HA -0.34 0.07 0.29 -0.75 4.29 3.56 1dv5A12 GLU 61 HB2 -0.08 0.06 -0.43 -0.04 2.09 1.60 1dv5A12 GLU 61 HB3 -0.05 -0.05 0.16 -0.04 1.99 2.00 1dv5A12 GLU 61 HG2 -0.07 -0.06 0.08 -0.04 2.34 2.25 1dv5A12 GLU 61 HG3 -0.14 0.01 0.18 -0.04 2.34 2.35 1dv5A12 PHE 62 H -0.77 0.13 0.01 -0.55 8.34 7.16 1dv5A12 PHE 62 HA 0.09 0.15 0.50 -0.75 4.62 4.61 1dv5A12 PHE 62 HB2 0.44 -0.14 0.06 -0.04 3.15 3.47 1dv5A12 PHE 62 HB3 0.05 0.20 0.04 -0.04 3.06 3.32 1dv5A12 PHE 62 HD2 0.02 -0.02 -0.77 -0.04 7.28 6.48 1dv5A12 PHE 62 HE2 -0.11 -0.04 -0.13 -0.04 7.38 7.06 1dv5A12 PHE 62 HZ -0.08 -0.01 -0.06 -0.04 7.32 7.13 1dv5A12 ASP 63 H 0.53 0.20 0.05 -0.55 8.40 8.63 1dv5A12 ASP 63 HA 0.19 0.22 0.65 -0.75 4.63 4.93 1dv5A12 ASP 63 HB2 0.09 0.12 0.11 -0.04 2.71 2.99 1dv5A12 ASP 63 HB3 0.05 0.03 0.21 -0.04 2.70 2.95 1dv5A12 ARG 64 H 0.30 0.52 0.00 -0.55 8.46 8.73 1dv5A12 ARG 64 HA 0.58 0.07 0.17 -0.75 4.34 4.40 1dv5A12 ARG 64 HB2 -0.44 0.02 -0.11 -0.04 1.90 1.33 1dv5A12 ARG 64 HB3 0.10 0.10 0.02 -0.04 1.80 1.97 1dv5A12 ARG 64 HG2 -0.02 0.12 0.02 -0.04 1.67 1.76 1dv5A12 ARG 64 HG3 0.03 -0.19 0.10 -0.04 1.67 1.57 1dv5A12 ARG 64 HD2 -0.22 -0.04 -0.32 -0.04 3.22 2.60 1dv5A12 ARG 64 HD3 -0.13 0.06 -0.08 -0.04 3.22 3.04 1dv5A12 LYS 65 H 0.01 0.13 -0.41 -0.55 8.42 7.60 1dv5A12 LYS 65 HA -0.10 0.04 0.31 -0.75 4.32 3.81 1dv5A12 LYS 65 HB2 -0.04 0.04 0.05 -0.04 1.87 1.87 1dv5A12 LYS 65 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 1dv5A12 LYS 65 HG2 -0.07 0.04 -0.20 -0.04 1.46 1.18 1dv5A12 LYS 65 HG3 -0.07 -0.05 -0.04 -0.04 1.46 1.26 1dv5A12 LYS 65 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.63 1dv5A12 LYS 65 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 1dv5A12 LYS 65 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.94 1dv5A12 LYS 65 HE3 -0.04 -0.06 0.02 -0.04 2.99 2.87 1dv5A12 GLU 66 H -0.13 0.74 -0.37 -0.55 8.60 8.29 1dv5A12 GLU 66 HA -0.29 0.06 0.60 -0.75 4.29 3.91 1dv5A12 GLU 66 HB2 -0.34 -0.05 0.06 -0.04 2.09 1.72 1dv5A12 GLU 66 HB3 -0.69 0.14 0.10 -0.04 1.99 1.50 1dv5A12 GLU 66 HG2 -1.55 -0.02 -0.27 -0.04 2.34 0.46 1dv5A12 GLU 66 HG3 -0.58 0.03 0.01 -0.04 2.34 1.76 1dv5A12 TRP 67 H -0.08 0.25 -0.22 -0.55 7.97 7.38 1dv5A12 TRP 67 HA -0.14 0.19 0.69 -0.75 4.62 4.61 1dv5A12 TRP 67 HB2 -0.23 -0.03 -0.00 -0.04 3.23 2.93 1dv5A12 TRP 67 HB3 -0.23 -0.02 0.05 -0.04 3.23 3.00 1dv5A12 TRP 67 HD1 -0.38 -0.08 -0.66 -0.04 7.22 6.06 1dv5A12 TRP 67 HE1 -0.28 -0.13 -0.12 -0.04 10.20 9.63 1dv5A12 TRP 67 HE3 -0.21 0.00 -0.10 -0.04 7.59 7.24 1dv5A12 TRP 67 HZ2 -0.15 0.03 -0.07 -0.04 7.44 7.21 1dv5A12 TRP 67 HZ3 -0.18 0.00 -0.15 -0.04 7.13 6.76 1dv5A12 TRP 67 HH2 -0.14 0.07 -0.17 -0.04 7.19 6.92 1dv5A12 ASP 68 H -0.08 0.08 -0.65 -0.55 8.40 7.21 1dv5A12 ASP 68 HA 0.02 0.13 0.67 -0.75 4.63 4.70 1dv5A12 ASP 68 HB2 -0.23 -0.01 -0.10 -0.04 2.71 2.32 1dv5A12 ASP 68 HB3 -0.09 0.21 0.09 -0.04 2.70 2.87 1dv5A12 THR 69 H -0.05 0.17 -0.13 -0.55 8.28 7.72 1dv5A12 THR 69 HA 0.02 0.29 0.68 -0.75 4.39 4.63 1dv5A12 THR 69 HB -0.03 -0.06 -0.03 -0.04 4.32 4.16 1dv5A12 THR 69 HG23 -0.01 0.03 -0.26 -0.04 1.22 0.95 1dv5A12 PRO 70 HA -0.00 0.17 0.46 -0.51 4.44 4.55 1dv5A12 PRO 70 HB2 -0.00 0.10 -0.04 -0.04 2.28 2.30 1dv5A12 PRO 70 HB3 0.01 0.07 0.02 -0.04 2.02 2.09 1dv5A12 PRO 70 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 1dv5A12 PRO 70 HG3 0.01 0.14 0.07 -0.04 2.03 2.21 1dv5A12 PRO 70 HD2 -0.01 0.03 -0.13 -0.04 3.68 3.54 1dv5A12 PRO 70 HD3 0.02 0.29 0.04 -0.04 3.65 3.95 1dv5A12 ASN 71 H -0.03 0.20 -0.09 -0.55 8.53 8.07 1dv5A12 ASN 71 HA -0.04 0.11 0.40 -0.75 4.76 4.47 1dv5A12 ASN 71 HB2 -0.04 0.21 0.22 -0.04 2.88 3.23 1dv5A12 ASN 71 HB3 -0.05 0.01 -0.02 -0.04 2.79 2.69 1dv5A12 ASN 71 HD21 -0.02 0.11 0.14 -0.04 7.03 7.21 1dv5A12 ASN 71 HD22 -0.02 -0.03 0.07 -0.04 7.74 7.71 1dv5A12 LYS 72 H -0.09 0.06 -0.17 -0.55 8.42 7.67 1dv5A12 LYS 72 HA -0.16 0.05 0.34 -0.75 4.32 3.80 1dv5A12 LYS 72 HB2 -0.14 -0.15 0.11 -0.04 1.87 1.65 1dv5A12 LYS 72 HB3 -0.28 0.19 0.19 -0.04 1.79 1.86 1dv5A12 LYS 72 HG2 -0.17 -0.01 0.06 -0.04 1.46 1.30 1dv5A12 LYS 72 HG3 -0.12 -0.03 0.05 -0.04 1.46 1.33 1dv5A12 LYS 72 HD2 -0.08 -0.05 0.04 -0.04 1.69 1.56 1dv5A12 LYS 72 HD3 -0.11 0.17 0.15 -0.04 1.68 1.85 1dv5A12 LYS 72 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.84 1dv5A12 LYS 72 HE3 -0.11 -0.06 -0.21 -0.04 2.99 2.58 1dv5A12 ILE 73 H -0.14 0.09 -0.77 -0.55 8.25 6.88 1dv5A12 ILE 73 HA -0.42 0.07 0.58 -0.75 4.18 3.65 1dv5A12 ILE 73 HB -0.05 0.06 0.17 -0.04 1.89 2.03 1dv5A12 ILE 73 HG12 -0.02 -0.09 -0.02 -0.04 1.49 1.32 1dv5A12 ILE 73 HG13 -0.10 0.25 0.13 -0.04 1.21 1.45 1dv5A12 ILE 73 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.71 1dv5A12 ILE 73 HD13 0.20 -0.01 -0.12 -0.04 0.88 0.90 1dv5A12 ILE 74 H -0.07 1.10 0.21 -0.55 8.25 8.94 1dv5A12 ILE 74 HA -0.04 -0.04 0.32 -0.75 4.18 3.67 1dv5A12 ILE 74 HB -0.04 0.07 0.22 -0.04 1.89 2.11 1dv5A12 ILE 74 HG12 0.01 -0.08 0.11 -0.04 1.49 1.49 1dv5A12 ILE 74 HG13 -0.01 0.01 0.04 -0.04 1.21 1.21 1dv5A12 ILE 74 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1dv5A12 ILE 74 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 1dv5A12 ALA 75 H -0.12 0.41 -0.85 -0.55 8.40 7.29 1dv5A12 ALA 75 HA -0.06 0.06 0.55 -0.75 4.34 4.13 1dv5A12 ALA 75 HB3 -0.11 0.04 0.02 -0.04 1.41 1.33 1dv5A12 LYS 76 H -0.24 0.38 0.07 -0.55 8.42 8.08 1dv5A12 LYS 76 HA -0.15 0.05 0.43 -0.75 4.32 3.90 1dv5A12 LYS 76 HB2 -0.63 0.12 0.21 -0.04 1.87 1.52 1dv5A12 LYS 76 HB3 -0.50 -0.01 0.09 -0.04 1.79 1.33 1dv5A12 LYS 76 HG2 -0.66 -0.07 -0.04 -0.04 1.46 0.65 1dv5A12 LYS 76 HG3 0.01 0.02 -0.03 -0.04 1.46 1.41 1dv5A12 LYS 76 HD2 -0.10 0.04 0.06 -0.04 1.69 1.64 1dv5A12 LYS 76 HD3 -0.31 -0.01 0.04 -0.04 1.68 1.36 1dv5A12 LYS 76 HE2 -0.07 -0.06 0.02 -0.04 2.99 2.83 1dv5A12 LYS 76 HE3 0.15 -0.02 0.01 -0.04 2.99 3.09 1dv5A12 VAL 77 H -0.09 0.78 -0.20 -0.55 8.24 8.18 1dv5A12 VAL 77 HA -0.00 0.09 0.45 -0.75 4.13 3.91 1dv5A12 VAL 77 HB -0.07 0.04 -0.07 -0.04 2.12 1.98 1dv5A12 VAL 77 HG13 -0.18 -0.02 -0.08 -0.04 0.97 0.64 1dv5A12 VAL 77 HG23 -0.19 -0.03 -0.14 -0.04 0.95 0.55 1dv5A12 GLU 78 H -0.02 0.23 -0.53 -0.55 8.60 7.74 1dv5A12 GLU 78 HA 0.05 0.00 0.65 -0.75 4.29 4.24 1dv5A12 GLU 78 HB2 -0.02 0.08 0.30 -0.04 2.09 2.41 1dv5A12 GLU 78 HB3 0.00 -0.07 0.10 -0.04 1.99 1.98 1dv5A12 GLU 78 HG2 0.04 -0.12 -0.00 -0.04 2.34 2.22 1dv5A12 GLU 78 HG3 0.01 -0.00 0.07 -0.04 2.34 2.37 1dv5A12 GLN 79 H -0.02 0.38 -0.30 -0.55 8.47 7.98 1dv5A12 GLN 79 HA -0.00 0.12 0.64 -0.75 4.36 4.36 1dv5A12 GLN 79 HB2 -0.04 0.17 0.13 -0.04 2.15 2.36 1dv5A12 GLN 79 HB3 -0.02 -0.04 0.15 -0.04 2.02 2.07 1dv5A12 GLN 79 HG2 -0.03 -0.08 0.02 -0.04 2.40 2.27 1dv5A12 GLN 79 HG3 -0.01 0.01 0.07 -0.04 2.39 2.41 1dv5A12 GLN 79 HE21 -0.06 -0.04 -0.07 -0.04 6.97 6.76 1dv5A12 GLN 79 HE22 -0.04 -0.08 -0.04 -0.04 7.69 7.49 1dv5A12 ALA 80 H 0.04 0.00 -0.89 -0.55 8.40 7.01 1dv5A12 ALA 80 HA 0.04 0.17 0.89 -0.75 4.34 4.68 1dv5A12 ALA 80 HB3 0.07 0.03 -0.02 -0.04 1.41 1.46 1dv5A12 GLN 81 H 0.06 0.09 -0.08 -0.55 8.47 7.99 1dv5A12 GLN 81 HA 0.05 0.13 0.17 -0.75 4.36 3.95 1dv5A12 GLN 81 HB2 0.04 0.07 0.10 -0.04 2.15 2.32 1dv5A12 GLN 81 HB3 0.03 -0.04 0.09 -0.04 2.02 2.07 1dv5A12 GLN 81 HG2 0.10 0.13 0.16 -0.04 2.40 2.75 1dv5A12 GLN 81 HG3 0.06 -0.13 0.08 -0.04 2.39 2.36 1dv5A12 GLN 81 HE21 0.16 0.14 0.05 -0.04 6.97 7.29 1dv5A12 GLN 81 HE22 0.17 0.19 -0.02 -0.04 7.69 7.99