============================================================================= 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 -1.744 8.257 -2.557 -99.200 -91.000 PHE 52 1.000 1.194 -9.339 -1.924 -99.200 -91.000 PHE 61 1.000 -7.280 3.394 -6.236 -99.200 -91.000 TRP 66 1.040 -6.354 1.424 -2.747 -99.200 -91.000 TRP6 66 1.020 -5.811 -0.858 -2.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dv5A29 ALA 2 H 0.02 -0.01 0.16 -0.55 8.40 8.02 1dv5A29 ALA 2 HA 0.01 -0.03 0.22 -0.75 4.34 3.78 1dv5A29 ALA 2 HB3 0.01 -0.02 0.06 -0.04 1.41 1.41 1dv5A29 ASP 3 H 0.01 0.05 0.14 -0.55 8.40 8.05 1dv5A29 ASP 3 HA 0.00 0.14 0.54 -0.75 4.63 4.56 1dv5A29 ASP 3 HB2 0.00 0.11 0.17 -0.04 2.71 2.94 1dv5A29 ASP 3 HB3 0.01 -0.11 0.01 -0.04 2.70 2.57 1dv5A29 GLU 4 H 0.00 0.11 0.27 -0.55 8.60 8.45 1dv5A29 GLU 4 HA 0.02 0.26 1.02 -0.75 4.29 4.84 1dv5A29 GLU 4 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 1dv5A29 GLU 4 HB3 0.01 0.02 0.02 -0.04 1.99 1.99 1dv5A29 GLU 4 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1dv5A29 GLU 4 HG3 0.01 0.06 0.04 -0.04 2.34 2.42 1dv5A29 ALA 5 H -0.00 0.07 0.18 -0.55 8.40 8.10 1dv5A29 ALA 5 HA 0.01 0.13 0.51 -0.75 4.34 4.24 1dv5A29 ALA 5 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 1dv5A29 ILE 6 H 0.04 -0.02 -0.62 -0.55 8.25 7.11 1dv5A29 ILE 6 HA 0.19 0.23 0.67 -0.75 4.18 4.52 1dv5A29 ILE 6 HB 0.08 -0.07 -0.04 -0.04 1.89 1.82 1dv5A29 ILE 6 HG12 -0.37 0.06 -0.06 -0.04 1.49 1.08 1dv5A29 ILE 6 HG13 -0.15 -0.06 -0.12 -0.04 1.21 0.84 1dv5A29 ILE 6 HG23 0.30 0.04 -0.24 -0.04 0.93 0.99 1dv5A29 ILE 6 HD13 0.10 0.03 0.01 -0.04 0.88 0.98 1dv5A29 LYS 7 H 0.08 0.11 -0.12 -0.55 8.42 7.93 1dv5A29 LYS 7 HA 0.06 0.10 0.41 -0.75 4.32 4.14 1dv5A29 LYS 7 HB2 0.04 0.07 0.15 -0.04 1.87 2.09 1dv5A29 LYS 7 HB3 0.03 0.06 0.04 -0.04 1.79 1.88 1dv5A29 LYS 7 HG2 0.01 -0.04 0.10 -0.04 1.46 1.49 1dv5A29 LYS 7 HG3 0.02 0.05 0.04 -0.04 1.46 1.52 1dv5A29 LYS 7 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1dv5A29 LYS 7 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 1dv5A29 LYS 7 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1dv5A29 LYS 7 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1dv5A29 ASN 8 H 0.06 0.46 -0.21 -0.55 8.53 8.29 1dv5A29 ASN 8 HA 0.03 0.11 0.45 -0.75 4.76 4.61 1dv5A29 ASN 8 HB2 0.03 0.27 0.17 -0.04 2.88 3.31 1dv5A29 ASN 8 HB3 0.03 -0.02 0.04 -0.04 2.79 2.80 1dv5A29 ASN 8 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 1dv5A29 ASN 8 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 1dv5A29 GLY 9 H 0.09 0.27 -0.27 -0.55 8.43 7.97 1dv5A29 GLY 9 HA2 0.08 0.01 0.32 -0.51 4.01 3.91 1dv5A29 GLY 9 HA3 0.17 0.21 0.31 -0.51 4.01 4.19 1dv5A29 VAL 10 H 0.18 0.50 -0.56 -0.55 8.24 7.81 1dv5A29 VAL 10 HA -0.02 0.04 0.37 -0.75 4.13 3.76 1dv5A29 VAL 10 HB 0.02 0.10 0.13 -0.04 2.12 2.33 1dv5A29 VAL 10 HG13 -0.07 -0.02 -0.19 -0.04 0.97 0.64 1dv5A29 VAL 10 HG23 -0.37 -0.01 -0.06 -0.04 0.95 0.47 1dv5A29 LEU 11 H 0.03 0.55 -0.06 -0.55 8.37 8.34 1dv5A29 LEU 11 HA -0.01 -0.03 0.38 -0.75 4.35 3.95 1dv5A29 LEU 11 HB2 0.01 0.28 0.25 -0.04 1.64 2.15 1dv5A29 LEU 11 HB3 0.01 0.00 0.03 -0.04 1.64 1.64 1dv5A29 LEU 11 HG -0.01 -0.05 0.01 -0.04 1.64 1.55 1dv5A29 LEU 11 HD13 -0.00 0.05 -0.03 -0.04 0.93 0.91 1dv5A29 LEU 11 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 1dv5A29 ASP 12 H 0.03 0.98 -0.23 -0.55 8.40 8.64 1dv5A29 ASP 12 HA 0.01 -0.00 0.40 -0.75 4.63 4.29 1dv5A29 ASP 12 HB2 0.03 0.11 -0.07 -0.04 2.71 2.74 1dv5A29 ASP 12 HB3 0.04 0.11 0.00 -0.04 2.70 2.81 1dv5A29 ILE 13 H 0.04 0.73 -0.12 -0.55 8.25 8.35 1dv5A29 ILE 13 HA 0.02 0.03 0.46 -0.75 4.18 3.93 1dv5A29 ILE 13 HB 0.04 0.21 0.22 -0.04 1.89 2.32 1dv5A29 ILE 13 HG12 0.05 -0.05 0.02 -0.04 1.49 1.46 1dv5A29 ILE 13 HG13 0.05 -0.05 -0.01 -0.04 1.21 1.16 1dv5A29 ILE 13 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.77 1dv5A29 ILE 13 HD13 0.15 -0.02 -0.03 -0.04 0.88 0.94 1dv5A29 LEU 14 H -0.00 0.28 -0.59 -0.55 8.37 7.50 1dv5A29 LEU 14 HA -0.03 0.08 0.67 -0.75 4.35 4.31 1dv5A29 LEU 14 HB2 -0.02 0.09 0.16 -0.04 1.64 1.82 1dv5A29 LEU 14 HB3 -0.03 -0.08 -0.05 -0.04 1.64 1.45 1dv5A29 LEU 14 HG -0.03 -0.07 -0.10 -0.04 1.64 1.39 1dv5A29 LEU 14 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.76 1dv5A29 LEU 14 HD23 -0.03 -0.05 -0.20 -0.04 0.89 0.57 1dv5A29 ALA 15 H -0.01 0.86 0.12 -0.55 8.40 8.83 1dv5A29 ALA 15 HA -0.01 -0.03 0.59 -0.75 4.34 4.13 1dv5A29 ALA 15 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 1dv5A29 ASP 16 H -0.00 0.71 -0.08 -0.55 8.40 8.49 1dv5A29 ASP 16 HA -0.00 0.02 0.35 -0.75 4.63 4.25 1dv5A29 ASP 16 HB2 0.01 0.14 0.13 -0.04 2.71 2.95 1dv5A29 ASP 16 HB3 0.01 0.01 -0.02 -0.04 2.70 2.65 1dv5A29 LEU 17 H -0.01 0.05 -0.94 -0.55 8.37 6.92 1dv5A29 LEU 17 HA -0.01 0.07 0.48 -0.75 4.35 4.14 1dv5A29 LEU 17 HB2 -0.02 0.10 0.15 -0.04 1.64 1.83 1dv5A29 LEU 17 HB3 -0.03 0.10 0.23 -0.04 1.64 1.91 1dv5A29 LEU 17 HG -0.03 0.05 -0.28 -0.04 1.64 1.34 1dv5A29 LEU 17 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.78 1dv5A29 LEU 17 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 1dv5A29 THR 18 H -0.03 0.45 0.07 -0.55 8.28 8.22 1dv5A29 THR 18 HA -0.02 0.13 0.40 -0.75 4.39 4.14 1dv5A29 THR 18 HB -0.02 -0.06 0.10 -0.04 4.32 4.30 1dv5A29 THR 18 HG23 -0.05 0.01 0.08 -0.04 1.22 1.22 1dv5A29 GLY 19 H -0.01 0.47 -0.34 -0.55 8.43 8.00 1dv5A29 GLY 19 HA2 -0.00 0.04 0.22 -0.51 4.01 3.75 1dv5A29 GLY 19 HA3 -0.00 0.13 0.56 -0.51 4.01 4.19 1dv5A29 SER 20 H -0.01 0.12 -0.03 -0.55 8.46 8.00 1dv5A29 SER 20 HA -0.00 0.28 0.97 -0.75 4.49 4.98 1dv5A29 SER 20 HB2 -0.00 0.18 -0.17 -0.04 3.95 3.92 1dv5A29 SER 20 HB3 -0.01 -0.17 0.00 -0.04 3.93 3.71 1dv5A29 ASP 21 H -0.00 0.26 0.09 -0.55 8.40 8.20 1dv5A29 ASP 21 HA -0.00 0.16 0.71 -0.75 4.63 4.75 1dv5A29 ASP 21 HB2 -0.00 0.02 0.18 -0.04 2.71 2.87 1dv5A29 ASP 21 HB3 -0.00 0.07 0.06 -0.04 2.70 2.79 1dv5A29 ASP 22 H -0.01 0.12 -0.61 -0.55 8.40 7.35 1dv5A29 ASP 22 HA -0.00 0.17 0.56 -0.75 4.63 4.60 1dv5A29 ASP 22 HB2 -0.01 0.00 0.04 -0.04 2.71 2.71 1dv5A29 ASP 22 HB3 -0.01 0.04 -0.09 -0.04 2.70 2.60 1dv5A29 VAL 23 H -0.01 0.17 -0.03 -0.55 8.24 7.82 1dv5A29 VAL 23 HA -0.01 0.16 0.57 -0.75 4.13 4.09 1dv5A29 VAL 23 HB -0.02 0.01 0.05 -0.04 2.12 2.12 1dv5A29 VAL 23 HG13 -0.02 0.04 -0.12 -0.04 0.97 0.83 1dv5A29 VAL 23 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.90 1dv5A29 LYS 24 H -0.01 -0.01 -0.29 -0.55 8.42 7.56 1dv5A29 LYS 24 HA -0.00 0.06 0.28 -0.75 4.32 3.90 1dv5A29 LYS 24 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 1dv5A29 LYS 24 HB3 -0.00 0.08 -0.02 -0.04 1.79 1.81 1dv5A29 LYS 24 HG2 0.00 0.04 0.10 -0.04 1.46 1.57 1dv5A29 LYS 24 HG3 0.00 -0.02 0.00 -0.04 1.46 1.40 1dv5A29 LYS 24 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1dv5A29 LYS 24 HD3 -0.00 0.03 -0.09 -0.04 1.68 1.58 1dv5A29 LYS 24 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1dv5A29 LYS 24 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1dv5A29 LYS 25 H -0.01 0.00 -1.11 -0.55 8.42 6.76 1dv5A29 LYS 25 HA -0.00 0.18 0.88 -0.75 4.32 4.62 1dv5A29 LYS 25 HB2 -0.00 0.01 -0.06 -0.04 1.87 1.78 1dv5A29 LYS 25 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.87 1dv5A29 LYS 25 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.39 1dv5A29 LYS 25 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.39 1dv5A29 LYS 25 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 1dv5A29 LYS 25 HD3 -0.00 -0.05 -0.35 -0.04 1.68 1.24 1dv5A29 LYS 25 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1dv5A29 LYS 25 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1dv5A29 ASN 26 H -0.01 0.35 0.20 -0.55 8.53 8.53 1dv5A29 ASN 26 HA -0.01 0.01 0.39 -0.75 4.76 4.40 1dv5A29 ASN 26 HB2 -0.01 0.24 0.20 -0.04 2.88 3.27 1dv5A29 ASN 26 HB3 -0.01 -0.27 -0.03 -0.04 2.79 2.44 1dv5A29 ASN 26 HD21 -0.00 -0.07 -0.07 -0.04 7.03 6.84 1dv5A29 ASN 26 HD22 -0.00 0.05 -0.00 -0.04 7.74 7.74 1dv5A29 LEU 27 H -0.01 0.15 0.16 -0.55 8.37 8.12 1dv5A29 LEU 27 HA -0.02 0.25 0.91 -0.75 4.35 4.73 1dv5A29 LEU 27 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.74 1dv5A29 LEU 27 HB3 -0.02 -0.09 0.23 -0.04 1.64 1.72 1dv5A29 LEU 27 HG -0.01 0.30 -0.20 -0.04 1.64 1.69 1dv5A29 LEU 27 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1dv5A29 LEU 27 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1dv5A29 ASP 28 H -0.01 0.07 -0.35 -0.55 8.40 7.56 1dv5A29 ASP 28 HA -0.02 0.04 0.45 -0.75 4.63 4.34 1dv5A29 ASP 28 HB2 -0.01 -0.03 -0.28 -0.04 2.71 2.35 1dv5A29 ASP 28 HB3 -0.01 0.01 0.14 -0.04 2.70 2.81 1dv5A29 LEU 29 H -0.02 0.18 -0.06 -0.55 8.37 7.93 1dv5A29 LEU 29 HA -0.00 0.13 0.65 -0.75 4.35 4.38 1dv5A29 LEU 29 HB2 -0.01 0.01 -0.02 -0.04 1.64 1.58 1dv5A29 LEU 29 HB3 -0.02 0.02 0.06 -0.04 1.64 1.67 1dv5A29 LEU 29 HG -0.01 0.13 -0.22 -0.04 1.64 1.50 1dv5A29 LEU 29 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.85 1dv5A29 LEU 29 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 1dv5A29 ASN 30 H 0.01 0.26 0.16 -0.55 8.53 8.41 1dv5A29 ASN 30 HA 0.02 0.10 0.24 -0.75 4.76 4.37 1dv5A29 ASN 30 HB2 0.03 0.11 0.15 -0.04 2.88 3.13 1dv5A29 ASN 30 HB3 0.06 -0.39 0.07 -0.04 2.79 2.49 1dv5A29 ASN 30 HD21 0.02 0.10 0.07 -0.04 7.03 7.18 1dv5A29 ASN 30 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 1dv5A29 LEU 31 H -0.06 1.06 0.42 -0.55 8.37 9.24 1dv5A29 LEU 31 HA -0.09 0.10 0.75 -0.75 4.35 4.35 1dv5A29 LEU 31 HB2 -0.36 0.06 0.10 -0.04 1.64 1.41 1dv5A29 LEU 31 HB3 -0.22 -0.07 0.16 -0.04 1.64 1.47 1dv5A29 LEU 31 HG -0.08 0.23 0.13 -0.04 1.64 1.88 1dv5A29 LEU 31 HD13 -0.09 -0.05 -0.37 -0.04 0.93 0.38 1dv5A29 LEU 31 HD23 -0.06 -0.04 -0.02 -0.04 0.89 0.73 1dv5A29 PHE 32 H 0.09 -0.12 -0.52 -0.55 8.34 7.23 1dv5A29 PHE 32 HA 0.03 0.41 0.79 -0.75 4.62 5.09 1dv5A29 PHE 32 HB2 0.05 -0.13 0.02 -0.04 3.15 3.04 1dv5A29 PHE 32 HB3 0.04 0.08 -0.08 -0.04 3.06 3.06 1dv5A29 PHE 32 HD2 0.07 0.04 -0.24 -0.04 7.28 7.11 1dv5A29 PHE 32 HE2 0.14 -0.15 -0.50 -0.04 7.38 6.83 1dv5A29 PHE 32 HZ 0.13 -0.08 -0.09 -0.04 7.32 7.25 1dv5A29 GLU 33 H 0.18 0.06 0.09 -0.55 8.60 8.38 1dv5A29 GLU 33 HA 0.09 0.19 0.43 -0.75 4.29 4.24 1dv5A29 GLU 33 HB2 0.09 -0.06 0.14 -0.04 2.09 2.21 1dv5A29 GLU 33 HB3 0.06 0.03 0.01 -0.04 1.99 2.05 1dv5A29 GLU 33 HG2 0.05 0.05 0.11 -0.04 2.34 2.51 1dv5A29 GLU 33 HG3 0.04 -0.01 0.05 -0.04 2.34 2.39 1dv5A29 THR 34 H 0.07 -0.12 -0.56 -0.55 8.28 7.13 1dv5A29 THR 34 HA 0.03 0.19 0.68 -0.75 4.39 4.53 1dv5A29 THR 34 HB 0.01 0.01 0.07 -0.04 4.32 4.37 1dv5A29 THR 34 HG23 0.01 -0.01 0.03 -0.04 1.22 1.22 1dv5A29 GLY 35 H 0.08 0.21 -0.37 -0.55 8.43 7.80 1dv5A29 GLY 35 HA2 0.07 0.12 0.24 -0.51 4.01 3.93 1dv5A29 GLY 35 HA3 0.04 0.15 0.60 -0.51 4.01 4.29 1dv5A29 LEU 36 H 0.02 -0.09 -0.37 -0.55 8.37 7.38 1dv5A29 LEU 36 HA 0.00 0.13 0.36 -0.75 4.35 4.09 1dv5A29 LEU 36 HB2 -0.04 -0.11 0.11 -0.04 1.64 1.56 1dv5A29 LEU 36 HB3 -0.05 0.01 0.03 -0.04 1.64 1.59 1dv5A29 LEU 36 HG -0.02 -0.08 0.00 -0.04 1.64 1.50 1dv5A29 LEU 36 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.89 1dv5A29 LEU 36 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 1dv5A29 LEU 37 H -0.03 0.14 -0.17 -0.55 8.37 7.76 1dv5A29 LEU 37 HA 0.02 0.19 0.91 -0.75 4.35 4.72 1dv5A29 LEU 37 HB2 -0.22 -0.01 0.06 -0.04 1.64 1.42 1dv5A29 LEU 37 HB3 -0.51 0.11 0.09 -0.04 1.64 1.28 1dv5A29 LEU 37 HG 0.07 -0.43 0.12 -0.04 1.64 1.35 1dv5A29 LEU 37 HD13 -0.02 0.04 -0.01 -0.04 0.93 0.89 1dv5A29 LEU 37 HD23 -0.16 -0.00 -0.07 -0.04 0.89 0.61 1dv5A29 ASP 38 H 0.19 -0.16 0.16 -0.55 8.40 8.04 1dv5A29 ASP 38 HA 0.24 0.32 1.03 -0.75 4.63 5.46 1dv5A29 ASP 38 HB2 0.10 -0.14 0.15 -0.04 2.71 2.77 1dv5A29 ASP 38 HB3 0.08 0.00 -0.00 -0.04 2.70 2.73 1dv5A29 SER 39 H 0.18 -0.12 0.16 -0.55 8.46 8.14 1dv5A29 SER 39 HA 0.30 0.13 0.43 -0.75 4.49 4.59 1dv5A29 SER 39 HB2 -0.02 0.30 0.18 -0.04 3.95 4.37 1dv5A29 SER 39 HB3 0.04 -0.07 -0.08 -0.04 3.93 3.77 1dv5A29 MET 40 H 0.06 0.24 0.15 -0.55 8.47 8.38 1dv5A29 MET 40 HA 0.03 0.13 0.35 -0.75 4.52 4.28 1dv5A29 MET 40 HB2 0.02 0.09 0.06 -0.04 2.15 2.28 1dv5A29 MET 40 HB3 0.02 0.07 0.13 -0.04 2.03 2.21 1dv5A29 MET 40 HG2 0.06 -0.39 0.15 -0.04 2.63 2.41 1dv5A29 MET 40 HG3 0.03 0.12 -0.03 -0.04 2.56 2.64 1dv5A29 MET 40 HE3 0.03 -0.01 0.05 -0.04 2.10 2.12 1dv5A29 GLY 41 H 0.09 -0.23 -0.53 -0.55 8.43 7.22 1dv5A29 GLY 41 HA2 0.02 0.18 0.45 -0.51 4.01 4.15 1dv5A29 GLY 41 HA3 0.03 0.07 0.29 -0.51 4.01 3.88 1dv5A29 THR 42 H 0.11 0.15 -0.01 -0.55 8.28 7.98 1dv5A29 THR 42 HA -0.03 0.02 0.37 -0.75 4.39 4.00 1dv5A29 THR 42 HB 0.29 -0.02 0.14 -0.04 4.32 4.68 1dv5A29 THR 42 HG23 0.14 -0.01 -0.15 -0.04 1.22 1.16 1dv5A29 VAL 43 H 0.03 0.24 -0.58 -0.55 8.24 7.38 1dv5A29 VAL 43 HA -0.04 0.02 0.30 -0.75 4.13 3.67 1dv5A29 VAL 43 HB 0.01 0.34 0.08 -0.04 2.12 2.51 1dv5A29 VAL 43 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.91 1dv5A29 VAL 43 HG23 0.02 -0.04 -0.03 -0.04 0.95 0.86 1dv5A29 GLN 44 H -0.01 0.79 -0.39 -0.55 8.47 8.31 1dv5A29 GLN 44 HA -0.01 0.08 0.56 -0.75 4.36 4.23 1dv5A29 GLN 44 HB2 -0.00 -0.01 0.15 -0.04 2.15 2.25 1dv5A29 GLN 44 HB3 -0.01 0.06 0.26 -0.04 2.02 2.28 1dv5A29 GLN 44 HG2 -0.00 -0.01 -0.14 -0.04 2.40 2.20 1dv5A29 GLN 44 HG3 -0.00 -0.04 -0.04 -0.04 2.39 2.26 1dv5A29 GLN 44 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.86 1dv5A29 GLN 44 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1dv5A29 LEU 45 H -0.04 0.27 0.07 -0.55 8.37 8.12 1dv5A29 LEU 45 HA -0.03 0.04 0.32 -0.75 4.35 3.92 1dv5A29 LEU 45 HB2 -0.07 -0.00 -0.08 -0.04 1.64 1.46 1dv5A29 LEU 45 HB3 -0.04 0.06 0.02 -0.04 1.64 1.64 1dv5A29 LEU 45 HG -0.07 0.16 0.20 -0.04 1.64 1.89 1dv5A29 LEU 45 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 1dv5A29 LEU 45 HD23 -0.04 0.08 -0.11 -0.04 0.89 0.78 1dv5A29 LEU 46 H -0.13 0.64 -0.35 -0.55 8.37 7.98 1dv5A29 LEU 46 HA -0.20 -0.03 0.31 -0.75 4.35 3.68 1dv5A29 LEU 46 HB2 -0.19 0.22 0.04 -0.04 1.64 1.66 1dv5A29 LEU 46 HB3 -0.14 0.06 -0.08 -0.04 1.64 1.44 1dv5A29 LEU 46 HG -0.70 -0.05 -0.06 -0.04 1.64 0.79 1dv5A29 LEU 46 HD13 -0.22 0.05 -0.10 -0.04 0.93 0.61 1dv5A29 LEU 46 HD23 -0.33 -0.01 -0.05 -0.04 0.89 0.46 1dv5A29 LEU 47 H -0.05 0.49 -0.21 -0.55 8.37 8.06 1dv5A29 LEU 47 HA -0.01 0.03 0.43 -0.75 4.35 4.04 1dv5A29 LEU 47 HB2 -0.02 0.22 0.27 -0.04 1.64 2.07 1dv5A29 LEU 47 HB3 -0.00 -0.03 0.04 -0.04 1.64 1.61 1dv5A29 LEU 47 HG -0.00 -0.03 0.05 -0.04 1.64 1.61 1dv5A29 LEU 47 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 1dv5A29 LEU 47 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 1dv5A29 GLU 48 H -0.01 0.44 -0.47 -0.55 8.60 8.01 1dv5A29 GLU 48 HA 0.08 0.09 0.74 -0.75 4.29 4.44 1dv5A29 GLU 48 HB2 0.02 0.02 -0.01 -0.04 2.09 2.08 1dv5A29 GLU 48 HB3 0.05 0.01 0.01 -0.04 1.99 2.01 1dv5A29 GLU 48 HG2 0.07 0.00 0.00 -0.04 2.34 2.37 1dv5A29 GLU 48 HG3 0.14 -0.08 0.09 -0.04 2.34 2.46 1dv5A29 LEU 49 H -0.02 0.53 -0.02 -0.55 8.37 8.32 1dv5A29 LEU 49 HA -0.02 0.05 0.72 -0.75 4.35 4.35 1dv5A29 LEU 49 HB2 -0.17 0.03 -0.06 -0.04 1.64 1.40 1dv5A29 LEU 49 HB3 -0.09 0.08 0.02 -0.04 1.64 1.61 1dv5A29 LEU 49 HG -0.07 -0.04 0.05 -0.04 1.64 1.53 1dv5A29 LEU 49 HD13 -0.99 -0.01 -0.02 -0.04 0.93 -0.13 1dv5A29 LEU 49 HD23 0.09 0.01 -0.14 -0.04 0.89 0.80 1dv5A29 GLN 50 H 0.05 0.36 -0.30 -0.55 8.47 8.03 1dv5A29 GLN 50 HA 0.07 0.00 0.92 -0.75 4.36 4.60 1dv5A29 GLN 50 HB2 0.00 0.02 0.01 -0.04 2.15 2.15 1dv5A29 GLN 50 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1dv5A29 GLN 50 HG2 0.02 -0.05 0.15 -0.04 2.40 2.48 1dv5A29 GLN 50 HG3 0.03 0.04 0.13 -0.04 2.39 2.55 1dv5A29 GLN 50 HE21 0.02 -0.02 0.03 -0.04 6.97 6.95 1dv5A29 GLN 50 HE22 0.01 -0.06 0.01 -0.04 7.69 7.61 1dv5A29 SER 51 H 0.16 -0.03 -0.52 -0.55 8.46 7.52 1dv5A29 SER 51 HA 0.04 0.29 1.00 -0.75 4.49 5.06 1dv5A29 SER 51 HB2 0.07 0.05 0.18 -0.04 3.95 4.21 1dv5A29 SER 51 HB3 0.03 -0.02 0.00 -0.04 3.93 3.90 1dv5A29 GLN 52 H 0.16 0.35 0.14 -0.55 8.47 8.57 1dv5A29 GLN 52 HA -0.14 0.17 0.62 -0.75 4.36 4.26 1dv5A29 GLN 52 HB2 -0.31 0.11 0.13 -0.04 2.15 2.04 1dv5A29 GLN 52 HB3 -0.56 -0.03 0.09 -0.04 2.02 1.47 1dv5A29 GLN 52 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.31 1dv5A29 GLN 52 HG3 0.02 0.02 0.07 -0.04 2.39 2.46 1dv5A29 GLN 52 HE21 -0.03 0.00 0.03 -0.04 6.97 6.92 1dv5A29 GLN 52 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.59 1dv5A29 PHE 53 H 0.38 -0.11 -0.19 -0.55 8.34 7.86 1dv5A29 PHE 53 HA 0.01 0.20 0.83 -0.75 4.62 4.90 1dv5A29 PHE 53 HB2 0.03 0.27 0.10 -0.04 3.15 3.51 1dv5A29 PHE 53 HB3 0.02 0.02 0.10 -0.04 3.06 3.16 1dv5A29 PHE 53 HD2 0.01 0.00 0.11 -0.04 7.28 7.36 1dv5A29 PHE 53 HE2 0.01 0.02 0.02 -0.04 7.38 7.39 1dv5A29 PHE 53 HZ 0.01 -0.09 -0.12 -0.04 7.32 7.09 1dv5A29 GLY 54 H 0.14 -0.24 -0.57 -0.55 8.43 7.21 1dv5A29 GLY 54 HA2 0.07 0.05 0.09 -0.51 4.01 3.71 1dv5A29 GLY 54 HA3 0.06 0.03 0.16 -0.51 4.01 3.75 1dv5A29 VAL 55 H 0.11 0.67 0.08 -0.55 8.24 8.55 1dv5A29 VAL 55 HA 0.08 0.15 0.46 -0.75 4.13 4.06 1dv5A29 VAL 55 HB 0.09 0.06 0.03 -0.04 2.12 2.26 1dv5A29 VAL 55 HG13 0.02 -0.11 -0.27 -0.04 0.97 0.58 1dv5A29 VAL 55 HG23 0.11 0.01 0.04 -0.04 0.95 1.06 1dv5A29 ASP 56 H 0.07 0.16 0.05 -0.55 8.40 8.13 1dv5A29 ASP 56 HA 0.03 0.26 0.92 -0.75 4.63 5.09 1dv5A29 ASP 56 HB2 0.05 0.02 0.14 -0.04 2.71 2.87 1dv5A29 ASP 56 HB3 0.05 -0.06 0.22 -0.04 2.70 2.87 1dv5A29 ALA 57 H 0.03 0.12 -0.28 -0.55 8.40 7.72 1dv5A29 ALA 57 HA 0.15 0.11 0.57 -0.75 4.34 4.42 1dv5A29 ALA 57 HB3 0.00 0.00 -0.01 -0.04 1.41 1.37 1dv5A29 PRO 58 HA 0.07 0.17 0.43 -0.51 4.44 4.60 1dv5A29 PRO 58 HB2 0.17 -0.17 -0.02 -0.04 2.28 2.22 1dv5A29 PRO 58 HB3 0.11 0.10 0.07 -0.04 2.02 2.25 1dv5A29 PRO 58 HG2 0.33 -0.09 -0.02 -0.04 2.03 2.20 1dv5A29 PRO 58 HG3 0.18 0.10 0.05 -0.04 2.03 2.31 1dv5A29 PRO 58 HD2 0.29 0.04 0.14 -0.04 3.68 4.11 1dv5A29 PRO 58 HD3 0.19 0.24 0.24 -0.04 3.65 4.27 1dv5A29 VAL 59 H 0.08 -0.08 0.12 -0.55 8.24 7.82 1dv5A29 VAL 59 HA 0.28 0.12 0.53 -0.75 4.13 4.31 1dv5A29 VAL 59 HB 0.01 -0.03 -0.03 -0.04 2.12 2.03 1dv5A29 VAL 59 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 1dv5A29 VAL 59 HG23 0.00 0.05 -0.36 -0.04 0.95 0.60 1dv5A29 SER 60 H 0.01 0.06 0.13 -0.55 8.46 8.12 1dv5A29 SER 60 HA -0.05 0.08 0.34 -0.75 4.49 4.11 1dv5A29 SER 60 HB2 -0.02 0.08 0.00 -0.04 3.95 3.97 1dv5A29 SER 60 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 1dv5A29 GLU 61 H -0.05 -0.08 -0.54 -0.55 8.60 7.39 1dv5A29 GLU 61 HA -0.33 0.12 0.38 -0.75 4.29 3.70 1dv5A29 GLU 61 HB2 -0.07 -0.03 -0.41 -0.04 2.09 1.54 1dv5A29 GLU 61 HB3 -0.05 -0.03 0.14 -0.04 1.99 2.00 1dv5A29 GLU 61 HG2 -0.11 -0.04 0.06 -0.04 2.34 2.20 1dv5A29 GLU 61 HG3 -0.16 0.10 0.25 -0.04 2.34 2.48 1dv5A29 PHE 62 H -0.77 0.18 -0.10 -0.55 8.34 7.10 1dv5A29 PHE 62 HA 0.12 0.20 0.59 -0.75 4.62 4.78 1dv5A29 PHE 62 HB2 0.50 -0.09 0.03 -0.04 3.15 3.55 1dv5A29 PHE 62 HB3 0.14 -0.00 -0.16 -0.04 3.06 3.01 1dv5A29 PHE 62 HD2 0.13 -0.04 -0.78 -0.04 7.28 6.54 1dv5A29 PHE 62 HE2 -0.04 -0.02 -0.11 -0.04 7.38 7.17 1dv5A29 PHE 62 HZ -0.11 -0.02 -0.09 -0.04 7.32 7.06 1dv5A29 ASP 63 H 0.56 0.21 0.03 -0.55 8.40 8.65 1dv5A29 ASP 63 HA 0.23 0.23 0.75 -0.75 4.63 5.09 1dv5A29 ASP 63 HB2 0.07 -0.20 0.13 -0.04 2.71 2.67 1dv5A29 ASP 63 HB3 0.10 0.11 0.07 -0.04 2.70 2.95 1dv5A29 ARG 64 H 0.34 0.40 0.04 -0.55 8.46 8.68 1dv5A29 ARG 64 HA 0.86 0.10 0.21 -0.75 4.34 4.75 1dv5A29 ARG 64 HB2 0.10 0.05 0.09 -0.04 1.90 2.10 1dv5A29 ARG 64 HB3 0.07 0.02 -0.15 -0.04 1.80 1.69 1dv5A29 ARG 64 HG2 0.46 -0.00 -0.04 -0.04 1.67 2.05 1dv5A29 ARG 64 HG3 0.19 0.04 -0.04 -0.04 1.67 1.82 1dv5A29 ARG 64 HD2 -0.28 0.03 0.00 -0.04 3.22 2.93 1dv5A29 ARG 64 HD3 -0.21 0.03 -0.01 -0.04 3.22 2.99 1dv5A29 LYS 65 H 0.16 0.13 -0.31 -0.55 8.42 7.84 1dv5A29 LYS 65 HA 0.14 0.04 0.30 -0.75 4.32 4.05 1dv5A29 LYS 65 HB2 0.06 0.04 0.05 -0.04 1.87 1.98 1dv5A29 LYS 65 HB3 0.06 -0.01 0.01 -0.04 1.79 1.81 1dv5A29 LYS 65 HG2 -0.00 0.04 -0.20 -0.04 1.46 1.25 1dv5A29 LYS 65 HG3 0.02 -0.05 -0.06 -0.04 1.46 1.33 1dv5A29 LYS 65 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 1dv5A29 LYS 65 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 1dv5A29 LYS 65 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1dv5A29 LYS 65 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 1dv5A29 GLU 66 H 0.01 0.40 -0.44 -0.55 8.60 8.02 1dv5A29 GLU 66 HA -0.20 0.03 0.48 -0.75 4.29 3.85 1dv5A29 GLU 66 HB2 -0.26 -0.06 0.07 -0.04 2.09 1.80 1dv5A29 GLU 66 HB3 -0.55 0.19 0.11 -0.04 1.99 1.70 1dv5A29 GLU 66 HG2 -1.43 0.00 -0.27 -0.04 2.34 0.60 1dv5A29 GLU 66 HG3 -0.52 0.02 0.04 -0.04 2.34 1.84 1dv5A29 TRP 67 H 0.16 0.30 -0.32 -0.55 7.97 7.56 1dv5A29 TRP 67 HA -0.07 0.18 0.69 -0.75 4.62 4.67 1dv5A29 TRP 67 HB2 0.09 -0.02 0.03 -0.04 3.23 3.29 1dv5A29 TRP 67 HB3 -0.11 -0.02 0.08 -0.04 3.23 3.14 1dv5A29 TRP 67 HD1 -0.21 -0.08 -0.53 -0.04 7.22 6.37 1dv5A29 TRP 67 HE1 -0.35 -0.15 -0.12 -0.04 10.20 9.53 1dv5A29 TRP 67 HE3 -0.18 -0.01 -0.07 -0.04 7.59 7.29 1dv5A29 TRP 67 HZ2 -0.16 -0.01 -0.03 -0.04 7.44 7.19 1dv5A29 TRP 67 HZ3 -0.17 0.01 -0.12 -0.04 7.13 6.82 1dv5A29 TRP 67 HH2 -0.13 0.05 -0.07 -0.04 7.19 7.00 1dv5A29 ASP 68 H 0.10 0.17 -0.66 -0.55 8.40 7.46 1dv5A29 ASP 68 HA 0.08 0.14 0.67 -0.75 4.63 4.76 1dv5A29 ASP 68 HB2 0.42 -0.02 -0.08 -0.04 2.71 3.00 1dv5A29 ASP 68 HB3 0.14 0.34 0.16 -0.04 2.70 3.30 1dv5A29 THR 69 H -0.01 0.19 -0.11 -0.55 8.28 7.80 1dv5A29 THR 69 HA -0.03 0.28 0.70 -0.75 4.39 4.58 1dv5A29 THR 69 HB -0.04 -0.08 -0.02 -0.04 4.32 4.14 1dv5A29 THR 69 HG23 -0.00 0.03 -0.26 -0.04 1.22 0.94 1dv5A29 PRO 70 HA -0.04 0.17 0.48 -0.51 4.44 4.54 1dv5A29 PRO 70 HB2 -0.03 0.09 -0.02 -0.04 2.28 2.29 1dv5A29 PRO 70 HB3 -0.03 0.07 0.04 -0.04 2.02 2.06 1dv5A29 PRO 70 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 1dv5A29 PRO 70 HG3 -0.03 0.17 0.09 -0.04 2.03 2.22 1dv5A29 PRO 70 HD2 -0.03 0.06 -0.12 -0.04 3.68 3.56 1dv5A29 PRO 70 HD3 -0.03 0.26 0.05 -0.04 3.65 3.88 1dv5A29 ASN 71 H -0.04 0.23 -0.03 -0.55 8.53 8.15 1dv5A29 ASN 71 HA -0.05 0.10 0.40 -0.75 4.76 4.46 1dv5A29 ASN 71 HB2 -0.04 0.15 0.21 -0.04 2.88 3.16 1dv5A29 ASN 71 HB3 -0.05 0.02 -0.04 -0.04 2.79 2.68 1dv5A29 ASN 71 HD21 -0.03 0.23 0.18 -0.04 7.03 7.37 1dv5A29 ASN 71 HD22 -0.02 -0.03 0.08 -0.04 7.74 7.73 1dv5A29 LYS 72 H -0.08 0.05 -0.24 -0.55 8.42 7.59 1dv5A29 LYS 72 HA -0.15 0.04 0.36 -0.75 4.32 3.82 1dv5A29 LYS 72 HB2 -0.12 -0.13 0.09 -0.04 1.87 1.67 1dv5A29 LYS 72 HB3 -0.23 0.12 0.19 -0.04 1.79 1.83 1dv5A29 LYS 72 HG2 -0.11 0.02 0.05 -0.04 1.46 1.38 1dv5A29 LYS 72 HG3 -0.08 -0.05 0.04 -0.04 1.46 1.33 1dv5A29 LYS 72 HD2 -0.08 0.25 0.07 -0.04 1.69 1.90 1dv5A29 LYS 72 HD3 -0.07 -0.05 -0.09 -0.04 1.68 1.43 1dv5A29 LYS 72 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1dv5A29 LYS 72 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.90 1dv5A29 ILE 73 H -0.14 0.10 -0.70 -0.55 8.25 6.96 1dv5A29 ILE 73 HA -0.44 0.08 0.56 -0.75 4.18 3.63 1dv5A29 ILE 73 HB -0.06 0.05 0.19 -0.04 1.89 2.03 1dv5A29 ILE 73 HG12 0.03 -0.07 -0.00 -0.04 1.49 1.41 1dv5A29 ILE 73 HG13 -0.07 0.25 0.11 -0.04 1.21 1.46 1dv5A29 ILE 73 HG23 0.03 -0.04 -0.18 -0.04 0.93 0.71 1dv5A29 ILE 73 HD13 0.17 -0.01 -0.11 -0.04 0.88 0.88 1dv5A29 ILE 74 H -0.09 1.07 0.20 -0.55 8.25 8.88 1dv5A29 ILE 74 HA -0.06 -0.02 0.33 -0.75 4.18 3.68 1dv5A29 ILE 74 HB -0.05 0.05 0.21 -0.04 1.89 2.06 1dv5A29 ILE 74 HG12 -0.01 -0.06 0.08 -0.04 1.49 1.45 1dv5A29 ILE 74 HG13 -0.04 -0.01 0.05 -0.04 1.21 1.17 1dv5A29 ILE 74 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1dv5A29 ILE 74 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 1dv5A29 ALA 75 H -0.12 0.53 -0.60 -0.55 8.40 7.66 1dv5A29 ALA 75 HA -0.06 0.02 0.46 -0.75 4.34 4.00 1dv5A29 ALA 75 HB3 -0.11 0.06 0.06 -0.04 1.41 1.38 1dv5A29 LYS 76 H -0.23 0.40 -0.06 -0.55 8.42 7.98 1dv5A29 LYS 76 HA -0.10 0.05 0.42 -0.75 4.32 3.93 1dv5A29 LYS 76 HB2 -0.55 0.07 0.16 -0.04 1.87 1.51 1dv5A29 LYS 76 HB3 -0.40 0.02 0.03 -0.04 1.79 1.40 1dv5A29 LYS 76 HG2 -0.05 -0.06 -0.00 -0.04 1.46 1.31 1dv5A29 LYS 76 HG3 0.04 0.01 0.07 -0.04 1.46 1.54 1dv5A29 LYS 76 HD2 -0.08 0.04 0.00 -0.04 1.69 1.61 1dv5A29 LYS 76 HD3 -0.27 -0.00 0.02 -0.04 1.68 1.38 1dv5A29 LYS 76 HE2 -0.04 -0.07 0.01 -0.04 2.99 2.85 1dv5A29 LYS 76 HE3 0.17 -0.03 0.00 -0.04 2.99 3.09 1dv5A29 VAL 77 H -0.08 0.23 -0.83 -0.55 8.24 7.01 1dv5A29 VAL 77 HA -0.02 0.12 0.64 -0.75 4.13 4.11 1dv5A29 VAL 77 HB -0.05 0.12 0.09 -0.04 2.12 2.23 1dv5A29 VAL 77 HG13 -0.14 -0.03 -0.09 -0.04 0.97 0.66 1dv5A29 VAL 77 HG23 -0.15 -0.05 -0.31 -0.04 0.95 0.40 1dv5A29 GLU 78 H -0.02 0.49 0.04 -0.55 8.60 8.57 1dv5A29 GLU 78 HA 0.05 0.04 0.66 -0.75 4.29 4.29 1dv5A29 GLU 78 HB2 -0.01 0.07 0.16 -0.04 2.09 2.28 1dv5A29 GLU 78 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 1dv5A29 GLU 78 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 1dv5A29 GLU 78 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 1dv5A29 GLN 79 H -0.01 0.47 -0.15 -0.55 8.47 8.24 1dv5A29 GLN 79 HA 0.01 0.13 0.59 -0.75 4.36 4.34 1dv5A29 GLN 79 HB2 -0.03 0.22 0.12 -0.04 2.15 2.42 1dv5A29 GLN 79 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.07 1dv5A29 GLN 79 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.37 1dv5A29 GLN 79 HG3 -0.01 -0.00 -0.03 -0.04 2.39 2.31 1dv5A29 GLN 79 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.91 1dv5A29 GLN 79 HE22 -0.03 -0.05 -0.02 -0.04 7.69 7.56 1dv5A29 ALA 80 H 0.04 0.03 -1.00 -0.55 8.40 6.92 1dv5A29 ALA 80 HA 0.05 0.16 0.87 -0.75 4.34 4.67 1dv5A29 ALA 80 HB3 0.08 0.08 0.03 -0.04 1.41 1.57 1dv5A29 GLN 81 H 0.07 0.13 -0.08 -0.55 8.47 8.04 1dv5A29 GLN 81 HA 0.05 0.14 0.15 -0.75 4.36 3.95 1dv5A29 GLN 81 HB2 0.04 0.07 0.10 -0.04 2.15 2.32 1dv5A29 GLN 81 HB3 0.03 -0.04 0.09 -0.04 2.02 2.06 1dv5A29 GLN 81 HG2 0.09 0.15 0.18 -0.04 2.40 2.78 1dv5A29 GLN 81 HG3 0.06 -0.15 0.09 -0.04 2.39 2.35 1dv5A29 GLN 81 HE21 0.14 -0.03 0.04 -0.04 6.97 7.08 1dv5A29 GLN 81 HE22 0.17 0.22 0.05 -0.04 7.69 8.09