============================================================================= 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 -2.351 8.993 -2.740 -99.200 -91.000 PHE 52 1.000 1.394 -9.210 -1.794 -99.200 -91.000 PHE 61 1.000 -6.224 4.901 -6.416 -99.200 -91.000 TRP 66 1.040 -6.832 1.202 -2.713 -99.200 -91.000 TRP6 66 1.020 -6.060 -1.016 -2.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dv5A8 ALA 2 H -0.02 0.11 0.08 -0.55 8.40 8.03 1dv5A8 ALA 2 HA -0.02 0.02 0.23 -0.75 4.34 3.83 1dv5A8 ALA 2 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.42 1dv5A8 ASP 3 H -0.01 0.26 0.21 -0.55 8.40 8.32 1dv5A8 ASP 3 HA 0.01 0.20 0.85 -0.75 4.63 4.93 1dv5A8 ASP 3 HB2 0.01 0.01 -0.04 -0.04 2.71 2.65 1dv5A8 ASP 3 HB3 0.01 0.02 0.14 -0.04 2.70 2.83 1dv5A8 GLU 4 H 0.02 0.19 0.17 -0.55 8.60 8.44 1dv5A8 GLU 4 HA 0.03 0.04 0.46 -0.75 4.29 4.06 1dv5A8 GLU 4 HB2 0.01 0.06 -0.31 -0.04 2.09 1.81 1dv5A8 GLU 4 HB3 0.01 0.10 0.29 -0.04 1.99 2.35 1dv5A8 GLU 4 HG2 0.01 0.04 0.04 -0.04 2.34 2.38 1dv5A8 GLU 4 HG3 0.02 -0.08 0.13 -0.04 2.34 2.37 1dv5A8 ALA 5 H -0.00 0.30 -0.81 -0.55 8.40 7.34 1dv5A8 ALA 5 HA 0.01 0.10 0.44 -0.75 4.34 4.14 1dv5A8 ALA 5 HB3 -0.04 0.07 0.01 -0.04 1.41 1.41 1dv5A8 ILE 6 H 0.05 -0.13 -0.60 -0.55 8.25 7.01 1dv5A8 ILE 6 HA 0.24 0.26 0.79 -0.75 4.18 4.70 1dv5A8 ILE 6 HB 0.10 -0.11 0.07 -0.04 1.89 1.91 1dv5A8 ILE 6 HG12 -0.23 0.05 -0.08 -0.04 1.49 1.19 1dv5A8 ILE 6 HG13 -0.13 -0.04 -0.22 -0.04 1.21 0.78 1dv5A8 ILE 6 HG23 0.32 0.02 -0.19 -0.04 0.93 1.04 1dv5A8 ILE 6 HD13 0.08 0.05 0.01 -0.04 0.88 0.98 1dv5A8 LYS 7 H 0.08 -0.02 0.01 -0.55 8.42 7.94 1dv5A8 LYS 7 HA 0.07 0.13 0.41 -0.75 4.32 4.18 1dv5A8 LYS 7 HB2 0.05 -0.10 0.18 -0.04 1.87 1.96 1dv5A8 LYS 7 HB3 0.04 0.08 0.03 -0.04 1.79 1.90 1dv5A8 LYS 7 HG2 0.03 0.02 0.12 -0.04 1.46 1.58 1dv5A8 LYS 7 HG3 0.03 0.03 0.06 -0.04 1.46 1.54 1dv5A8 LYS 7 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1dv5A8 LYS 7 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1dv5A8 LYS 7 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1dv5A8 LYS 7 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1dv5A8 ASN 8 H 0.07 0.32 -0.32 -0.55 8.53 8.05 1dv5A8 ASN 8 HA 0.04 0.15 0.56 -0.75 4.76 4.76 1dv5A8 ASN 8 HB2 0.04 0.31 0.17 -0.04 2.88 3.36 1dv5A8 ASN 8 HB3 0.04 0.01 -0.04 -0.04 2.79 2.75 1dv5A8 ASN 8 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1dv5A8 ASN 8 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1dv5A8 GLY 9 H 0.10 0.21 -0.32 -0.55 8.43 7.87 1dv5A8 GLY 9 HA2 0.09 0.01 0.35 -0.51 4.01 3.96 1dv5A8 GLY 9 HA3 0.18 0.23 0.32 -0.51 4.01 4.22 1dv5A8 VAL 10 H 0.23 0.79 -0.22 -0.55 8.24 8.49 1dv5A8 VAL 10 HA -0.02 0.02 0.29 -0.75 4.13 3.67 1dv5A8 VAL 10 HB 0.06 0.13 0.09 -0.04 2.12 2.35 1dv5A8 VAL 10 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 1dv5A8 VAL 10 HG23 -0.32 -0.04 -0.05 -0.04 0.95 0.50 1dv5A8 LEU 11 H 0.06 0.30 -0.54 -0.55 8.37 7.64 1dv5A8 LEU 11 HA 0.02 0.03 0.54 -0.75 4.35 4.19 1dv5A8 LEU 11 HB2 0.03 0.23 0.21 -0.04 1.64 2.06 1dv5A8 LEU 11 HB3 0.03 0.03 0.16 -0.04 1.64 1.82 1dv5A8 LEU 11 HG 0.02 -0.17 0.02 -0.04 1.64 1.48 1dv5A8 LEU 11 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 1dv5A8 LEU 11 HD23 0.02 0.05 0.09 -0.04 0.89 1.00 1dv5A8 ASP 12 H 0.05 0.95 0.13 -0.55 8.40 8.98 1dv5A8 ASP 12 HA 0.03 -0.01 0.35 -0.75 4.63 4.25 1dv5A8 ASP 12 HB2 0.04 0.07 0.03 -0.04 2.71 2.81 1dv5A8 ASP 12 HB3 0.05 0.06 0.00 -0.04 2.70 2.77 1dv5A8 ILE 13 H 0.06 0.98 -0.22 -0.55 8.25 8.52 1dv5A8 ILE 13 HA 0.04 0.04 0.48 -0.75 4.18 3.98 1dv5A8 ILE 13 HB 0.07 0.21 0.04 -0.04 1.89 2.17 1dv5A8 ILE 13 HG12 0.07 -0.04 -0.00 -0.04 1.49 1.47 1dv5A8 ILE 13 HG13 0.07 -0.04 -0.06 -0.04 1.21 1.14 1dv5A8 ILE 13 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.78 1dv5A8 ILE 13 HD13 0.20 0.01 -0.11 -0.04 0.88 0.93 1dv5A8 LEU 14 H 0.03 0.26 -0.66 -0.55 8.37 7.46 1dv5A8 LEU 14 HA 0.02 0.06 0.61 -0.75 4.35 4.28 1dv5A8 LEU 14 HB2 0.02 0.19 0.39 -0.04 1.64 2.20 1dv5A8 LEU 14 HB3 0.02 -0.11 0.06 -0.04 1.64 1.57 1dv5A8 LEU 14 HG 0.02 -0.04 -0.01 -0.04 1.64 1.57 1dv5A8 LEU 14 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.85 1dv5A8 LEU 14 HD23 0.02 0.06 -0.04 -0.04 0.89 0.90 1dv5A8 ALA 15 H 0.02 0.75 0.16 -0.55 8.40 8.79 1dv5A8 ALA 15 HA 0.01 -0.03 0.53 -0.75 4.34 4.10 1dv5A8 ALA 15 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 1dv5A8 ASP 16 H 0.02 0.23 -0.65 -0.55 8.40 7.45 1dv5A8 ASP 16 HA 0.01 0.06 0.42 -0.75 4.63 4.36 1dv5A8 ASP 16 HB2 0.02 -0.03 0.20 -0.04 2.71 2.86 1dv5A8 ASP 16 HB3 0.01 -0.04 -0.07 -0.04 2.70 2.56 1dv5A8 LEU 17 H 0.01 0.35 -0.28 -0.55 8.37 7.90 1dv5A8 LEU 17 HA -0.00 0.02 0.44 -0.75 4.35 4.05 1dv5A8 LEU 17 HB2 0.00 0.36 0.30 -0.04 1.64 2.26 1dv5A8 LEU 17 HB3 -0.00 -0.04 0.12 -0.04 1.64 1.68 1dv5A8 LEU 17 HG -0.01 -0.02 0.08 -0.04 1.64 1.65 1dv5A8 LEU 17 HD13 -0.01 0.04 0.03 -0.04 0.93 0.94 1dv5A8 LEU 17 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.75 1dv5A8 THR 18 H 0.00 0.50 0.01 -0.55 8.28 8.24 1dv5A8 THR 18 HA -0.02 0.16 0.44 -0.75 4.39 4.22 1dv5A8 THR 18 HB -0.00 -0.05 0.09 -0.04 4.32 4.32 1dv5A8 THR 18 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1dv5A8 GLY 19 H 0.00 0.17 -0.80 -0.55 8.43 7.25 1dv5A8 GLY 19 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 1dv5A8 GLY 19 HA3 -0.00 0.05 0.50 -0.51 4.01 4.05 1dv5A8 SER 20 H 0.00 0.07 -0.21 -0.55 8.46 7.78 1dv5A8 SER 20 HA 0.00 0.23 0.83 -0.75 4.49 4.80 1dv5A8 SER 20 HB2 -0.00 0.14 -0.23 -0.04 3.95 3.82 1dv5A8 SER 20 HB3 0.00 -0.15 -0.14 -0.04 3.93 3.60 1dv5A8 ASP 21 H 0.00 0.24 0.05 -0.55 8.40 8.15 1dv5A8 ASP 21 HA 0.01 0.14 1.01 -0.75 4.63 5.03 1dv5A8 ASP 21 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 1dv5A8 ASP 21 HB3 0.01 0.01 0.19 -0.04 2.70 2.87 1dv5A8 ASP 22 H 0.01 0.07 0.01 -0.55 8.40 7.95 1dv5A8 ASP 22 HA 0.01 0.31 1.02 -0.75 4.63 5.21 1dv5A8 ASP 22 HB2 0.01 0.02 -0.09 -0.04 2.71 2.60 1dv5A8 ASP 22 HB3 0.01 0.03 -0.06 -0.04 2.70 2.64 1dv5A8 VAL 23 H 0.01 0.12 0.15 -0.55 8.24 7.98 1dv5A8 VAL 23 HA 0.02 0.08 0.60 -0.75 4.13 4.07 1dv5A8 VAL 23 HB 0.02 0.03 0.12 -0.04 2.12 2.25 1dv5A8 VAL 23 HG13 0.02 0.02 -0.01 -0.04 0.97 0.97 1dv5A8 VAL 23 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 1dv5A8 LYS 24 H 0.01 -0.10 -0.28 -0.55 8.42 7.50 1dv5A8 LYS 24 HA 0.01 0.11 0.39 -0.75 4.32 4.09 1dv5A8 LYS 24 HB2 0.01 -0.00 0.06 -0.04 1.87 1.90 1dv5A8 LYS 24 HB3 0.01 -0.05 -0.06 -0.04 1.79 1.65 1dv5A8 LYS 24 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 1dv5A8 LYS 24 HG3 0.01 0.00 -0.05 -0.04 1.46 1.38 1dv5A8 LYS 24 HD2 0.01 -0.00 -0.12 -0.04 1.69 1.53 1dv5A8 LYS 24 HD3 0.01 0.04 -0.53 -0.04 1.68 1.16 1dv5A8 LYS 24 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1dv5A8 LYS 24 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88 1dv5A8 LYS 25 H 0.01 0.01 -0.41 -0.55 8.42 7.47 1dv5A8 LYS 25 HA 0.01 0.18 0.71 -0.75 4.32 4.47 1dv5A8 LYS 25 HB2 0.01 0.00 0.00 -0.04 1.87 1.84 1dv5A8 LYS 25 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.70 1dv5A8 LYS 25 HG2 0.01 0.02 0.03 -0.04 1.46 1.47 1dv5A8 LYS 25 HG3 0.01 0.08 0.13 -0.04 1.46 1.64 1dv5A8 LYS 25 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1dv5A8 LYS 25 HD3 0.01 0.00 -0.50 -0.04 1.68 1.14 1dv5A8 LYS 25 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.88 1dv5A8 LYS 25 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1dv5A8 ASN 26 H 0.01 0.36 0.08 -0.55 8.53 8.43 1dv5A8 ASN 26 HA 0.01 0.10 0.51 -0.75 4.76 4.62 1dv5A8 ASN 26 HB2 0.01 0.23 0.18 -0.04 2.88 3.26 1dv5A8 ASN 26 HB3 0.01 -0.17 0.03 -0.04 2.79 2.62 1dv5A8 ASN 26 HD21 0.01 0.06 0.01 -0.04 7.03 7.06 1dv5A8 ASN 26 HD22 0.01 0.03 -0.03 -0.04 7.74 7.72 1dv5A8 LEU 27 H 0.00 0.17 0.12 -0.55 8.37 8.11 1dv5A8 LEU 27 HA 0.00 0.25 0.90 -0.75 4.35 4.75 1dv5A8 LEU 27 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 1dv5A8 LEU 27 HB3 -0.00 -0.07 0.19 -0.04 1.64 1.72 1dv5A8 LEU 27 HG 0.00 0.15 -0.50 -0.04 1.64 1.25 1dv5A8 LEU 27 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 1dv5A8 LEU 27 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1dv5A8 ASP 28 H 0.01 0.05 -0.11 -0.55 8.40 7.79 1dv5A8 ASP 28 HA 0.00 0.05 0.46 -0.75 4.63 4.38 1dv5A8 ASP 28 HB2 0.00 -0.03 -0.27 -0.04 2.71 2.37 1dv5A8 ASP 28 HB3 0.00 0.02 0.15 -0.04 2.70 2.84 1dv5A8 LEU 29 H 0.02 0.13 -0.03 -0.55 8.37 7.94 1dv5A8 LEU 29 HA 0.02 0.17 0.72 -0.75 4.35 4.51 1dv5A8 LEU 29 HB2 0.02 -0.02 0.00 -0.04 1.64 1.59 1dv5A8 LEU 29 HB3 0.02 -0.01 0.08 -0.04 1.64 1.70 1dv5A8 LEU 29 HG 0.03 0.12 -0.22 -0.04 1.64 1.53 1dv5A8 LEU 29 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 1dv5A8 LEU 29 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.68 1dv5A8 ASN 30 H 0.04 0.27 0.12 -0.55 8.53 8.41 1dv5A8 ASN 30 HA 0.08 0.09 0.22 -0.75 4.76 4.40 1dv5A8 ASN 30 HB2 0.07 -0.05 0.12 -0.04 2.88 2.99 1dv5A8 ASN 30 HB3 0.10 -0.15 0.15 -0.04 2.79 2.84 1dv5A8 ASN 30 HD21 0.04 -0.04 0.00 -0.04 7.03 6.99 1dv5A8 ASN 30 HD22 0.02 0.09 0.05 -0.04 7.74 7.85 1dv5A8 LEU 31 H 0.17 0.96 0.40 -0.55 8.37 9.36 1dv5A8 LEU 31 HA 0.08 0.06 0.62 -0.75 4.35 4.35 1dv5A8 LEU 31 HB2 0.28 0.13 0.13 -0.04 1.64 2.13 1dv5A8 LEU 31 HB3 0.11 -0.10 0.12 -0.04 1.64 1.73 1dv5A8 LEU 31 HG 0.09 0.14 0.07 -0.04 1.64 1.90 1dv5A8 LEU 31 HD13 0.11 -0.03 -0.40 -0.04 0.93 0.57 1dv5A8 LEU 31 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 1dv5A8 PHE 32 H 0.27 -0.20 -0.42 -0.55 8.34 7.44 1dv5A8 PHE 32 HA 0.04 0.57 1.01 -0.75 4.62 5.49 1dv5A8 PHE 32 HB2 0.05 -0.12 0.05 -0.04 3.15 3.08 1dv5A8 PHE 32 HB3 0.04 0.05 -0.06 -0.04 3.06 3.05 1dv5A8 PHE 32 HD2 0.07 -0.09 -0.18 -0.04 7.28 7.04 1dv5A8 PHE 32 HE2 0.14 0.07 -0.03 -0.04 7.38 7.53 1dv5A8 PHE 32 HZ 0.29 -0.09 -0.12 -0.04 7.32 7.36 1dv5A8 GLU 33 H 0.17 -0.07 0.05 -0.55 8.60 8.20 1dv5A8 GLU 33 HA 0.09 0.20 0.51 -0.75 4.29 4.34 1dv5A8 GLU 33 HB2 0.08 -0.09 0.14 -0.04 2.09 2.18 1dv5A8 GLU 33 HB3 0.05 0.04 0.02 -0.04 1.99 2.06 1dv5A8 GLU 33 HG2 0.05 0.06 0.10 -0.04 2.34 2.51 1dv5A8 GLU 33 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 1dv5A8 THR 34 H 0.07 0.02 -0.42 -0.55 8.28 7.40 1dv5A8 THR 34 HA 0.02 0.21 0.75 -0.75 4.39 4.62 1dv5A8 THR 34 HB 0.03 0.05 0.05 -0.04 4.32 4.41 1dv5A8 THR 34 HG23 0.01 -0.01 0.02 -0.04 1.22 1.21 1dv5A8 GLY 35 H 0.01 0.10 -0.50 -0.55 8.43 7.50 1dv5A8 GLY 35 HA2 -0.04 0.13 0.21 -0.51 4.01 3.80 1dv5A8 GLY 35 HA3 -0.01 0.13 0.44 -0.51 4.01 4.06 1dv5A8 LEU 36 H -0.01 -0.08 -0.55 -0.55 8.37 7.19 1dv5A8 LEU 36 HA -0.03 0.12 0.34 -0.75 4.35 4.03 1dv5A8 LEU 36 HB2 0.00 -0.05 0.08 -0.04 1.64 1.62 1dv5A8 LEU 36 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 1dv5A8 LEU 36 HG 0.01 -0.04 -0.06 -0.04 1.64 1.51 1dv5A8 LEU 36 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1dv5A8 LEU 36 HD23 0.00 -0.01 -0.22 -0.04 0.89 0.61 1dv5A8 LEU 37 H -0.13 0.35 -0.05 -0.55 8.37 7.99 1dv5A8 LEU 37 HA -0.16 0.11 0.92 -0.75 4.35 4.46 1dv5A8 LEU 37 HB2 -0.07 -0.07 0.01 -0.04 1.64 1.47 1dv5A8 LEU 37 HB3 -0.39 0.03 -0.06 -0.04 1.64 1.18 1dv5A8 LEU 37 HG -0.01 0.04 -0.11 -0.04 1.64 1.52 1dv5A8 LEU 37 HD13 -0.15 -0.05 0.02 -0.04 0.93 0.71 1dv5A8 LEU 37 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 1dv5A8 ASP 38 H -0.24 -0.10 0.14 -0.55 8.40 7.65 1dv5A8 ASP 38 HA -0.35 0.32 1.01 -0.75 4.63 4.85 1dv5A8 ASP 38 HB2 -0.11 -0.03 0.16 -0.04 2.71 2.68 1dv5A8 ASP 38 HB3 -0.07 -0.07 0.04 -0.04 2.70 2.56 1dv5A8 SER 39 H -0.10 -0.14 0.17 -0.55 8.46 7.84 1dv5A8 SER 39 HA 0.22 0.15 0.40 -0.75 4.49 4.51 1dv5A8 SER 39 HB2 0.20 0.33 0.09 -0.04 3.95 4.53 1dv5A8 SER 39 HB3 0.07 -0.08 -0.04 -0.04 3.93 3.83 1dv5A8 MET 40 H -0.01 0.23 0.17 -0.55 8.47 8.32 1dv5A8 MET 40 HA -0.01 0.14 0.40 -0.75 4.52 4.29 1dv5A8 MET 40 HB2 -0.02 0.01 0.19 -0.04 2.15 2.29 1dv5A8 MET 40 HB3 -0.03 0.08 0.01 -0.04 2.03 2.04 1dv5A8 MET 40 HG2 -0.01 0.01 0.10 -0.04 2.63 2.69 1dv5A8 MET 40 HG3 -0.01 0.06 0.06 -0.04 2.56 2.63 1dv5A8 MET 40 HE3 -0.02 -0.00 0.05 -0.04 2.10 2.09 1dv5A8 GLY 41 H -0.05 -0.13 -0.27 -0.55 8.43 7.43 1dv5A8 GLY 41 HA2 -0.04 0.15 0.49 -0.51 4.01 4.09 1dv5A8 GLY 41 HA3 -0.05 0.12 0.29 -0.51 4.01 3.86 1dv5A8 THR 42 H -0.04 0.13 -0.20 -0.55 8.28 7.62 1dv5A8 THR 42 HA -0.08 0.06 0.35 -0.75 4.39 3.97 1dv5A8 THR 42 HB 0.05 -0.02 0.12 -0.04 4.32 4.43 1dv5A8 THR 42 HG23 -0.86 0.00 -0.16 -0.04 1.22 0.17 1dv5A8 VAL 43 H -0.11 0.22 -0.61 -0.55 8.24 7.18 1dv5A8 VAL 43 HA -0.22 0.10 0.45 -0.75 4.13 3.71 1dv5A8 VAL 43 HB -0.07 0.24 0.20 -0.04 2.12 2.44 1dv5A8 VAL 43 HG13 -0.07 -0.01 -0.08 -0.04 0.97 0.76 1dv5A8 VAL 43 HG23 -0.08 0.00 -0.02 -0.04 0.95 0.81 1dv5A8 GLN 44 H -0.07 0.32 0.03 -0.55 8.47 8.21 1dv5A8 GLN 44 HA -0.05 0.06 0.42 -0.75 4.36 4.04 1dv5A8 GLN 44 HB2 -0.04 0.03 0.18 -0.04 2.15 2.28 1dv5A8 GLN 44 HB3 -0.04 0.07 0.18 -0.04 2.02 2.19 1dv5A8 GLN 44 HG2 -0.02 0.01 -0.10 -0.04 2.40 2.26 1dv5A8 GLN 44 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 1dv5A8 GLN 44 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1dv5A8 GLN 44 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 1dv5A8 LEU 45 H -0.06 0.66 -0.05 -0.55 8.37 8.37 1dv5A8 LEU 45 HA -0.03 0.02 0.33 -0.75 4.35 3.91 1dv5A8 LEU 45 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 1dv5A8 LEU 45 HB3 -0.05 0.15 0.08 -0.04 1.64 1.78 1dv5A8 LEU 45 HG -0.11 0.15 -0.23 -0.04 1.64 1.41 1dv5A8 LEU 45 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.67 1dv5A8 LEU 45 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.82 1dv5A8 LEU 46 H -0.15 0.35 -0.71 -0.55 8.37 7.31 1dv5A8 LEU 46 HA -0.16 -0.02 0.39 -0.75 4.35 3.81 1dv5A8 LEU 46 HB2 -0.26 0.23 0.22 -0.04 1.64 1.79 1dv5A8 LEU 46 HB3 -0.21 -0.02 -0.03 -0.04 1.64 1.34 1dv5A8 LEU 46 HG -0.58 -0.02 -0.01 -0.04 1.64 0.99 1dv5A8 LEU 46 HD13 -0.63 -0.01 -0.04 -0.04 0.93 0.21 1dv5A8 LEU 46 HD23 -0.44 -0.03 -0.05 -0.04 0.89 0.33 1dv5A8 LEU 47 H -0.07 0.44 -0.12 -0.55 8.37 8.08 1dv5A8 LEU 47 HA -0.03 0.06 0.41 -0.75 4.35 4.04 1dv5A8 LEU 47 HB2 -0.04 0.03 0.23 -0.04 1.64 1.82 1dv5A8 LEU 47 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 1dv5A8 LEU 47 HG -0.02 -0.04 0.02 -0.04 1.64 1.56 1dv5A8 LEU 47 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 1dv5A8 LEU 47 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.82 1dv5A8 GLU 48 H -0.00 0.46 -0.22 -0.55 8.60 8.29 1dv5A8 GLU 48 HA 0.08 0.07 0.56 -0.75 4.29 4.25 1dv5A8 GLU 48 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 1dv5A8 GLU 48 HB3 0.11 -0.01 -0.04 -0.04 1.99 2.01 1dv5A8 GLU 48 HG2 0.08 -0.01 0.01 -0.04 2.34 2.38 1dv5A8 GLU 48 HG3 0.07 -0.03 0.06 -0.04 2.34 2.40 1dv5A8 LEU 49 H -0.01 0.44 -0.27 -0.55 8.37 7.99 1dv5A8 LEU 49 HA -0.04 0.02 0.61 -0.75 4.35 4.19 1dv5A8 LEU 49 HB2 -0.08 0.11 0.14 -0.04 1.64 1.77 1dv5A8 LEU 49 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.52 1dv5A8 LEU 49 HG -0.18 0.12 -0.05 -0.04 1.64 1.50 1dv5A8 LEU 49 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.78 1dv5A8 LEU 49 HD23 -1.05 -0.02 -0.06 -0.04 0.89 -0.28 1dv5A8 GLN 50 H 0.06 0.30 -0.58 -0.55 8.47 7.70 1dv5A8 GLN 50 HA 0.08 -0.02 0.99 -0.75 4.36 4.65 1dv5A8 GLN 50 HB2 -0.01 0.06 0.03 -0.04 2.15 2.18 1dv5A8 GLN 50 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1dv5A8 GLN 50 HG2 0.01 -0.06 0.17 -0.04 2.40 2.49 1dv5A8 GLN 50 HG3 0.03 0.08 0.06 -0.04 2.39 2.52 1dv5A8 GLN 50 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 1dv5A8 GLN 50 HE22 -0.01 -0.10 0.02 -0.04 7.69 7.57 1dv5A8 SER 51 H 0.16 0.03 -0.39 -0.55 8.46 7.72 1dv5A8 SER 51 HA 0.04 0.28 1.03 -0.75 4.49 5.08 1dv5A8 SER 51 HB2 0.06 0.10 0.22 -0.04 3.95 4.29 1dv5A8 SER 51 HB3 0.03 -0.03 0.02 -0.04 3.93 3.91 1dv5A8 GLN 52 H 0.14 0.39 0.21 -0.55 8.47 8.66 1dv5A8 GLN 52 HA -0.14 0.18 0.64 -0.75 4.36 4.28 1dv5A8 GLN 52 HB2 -0.41 0.07 0.12 -0.04 2.15 1.89 1dv5A8 GLN 52 HB3 -0.55 -0.02 0.07 -0.04 2.02 1.48 1dv5A8 GLN 52 HG2 -0.03 -0.05 -0.02 -0.04 2.40 2.26 1dv5A8 GLN 52 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.40 1dv5A8 GLN 52 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1dv5A8 GLN 52 HE22 -0.06 -0.02 0.01 -0.04 7.69 7.58 1dv5A8 PHE 53 H 0.36 -0.12 -0.17 -0.55 8.34 7.86 1dv5A8 PHE 53 HA 0.02 0.22 0.84 -0.75 4.62 4.95 1dv5A8 PHE 53 HB2 0.04 0.30 0.07 -0.04 3.15 3.52 1dv5A8 PHE 53 HB3 0.03 0.01 0.07 -0.04 3.06 3.14 1dv5A8 PHE 53 HD2 0.02 0.02 0.10 -0.04 7.28 7.39 1dv5A8 PHE 53 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.33 1dv5A8 PHE 53 HZ 0.02 -0.10 -0.13 -0.04 7.32 7.07 1dv5A8 GLY 54 H 0.16 -0.28 -0.54 -0.55 8.43 7.23 1dv5A8 GLY 54 HA2 0.07 0.08 0.10 -0.51 4.01 3.75 1dv5A8 GLY 54 HA3 0.06 0.05 0.17 -0.51 4.01 3.78 1dv5A8 VAL 55 H 0.13 0.73 0.17 -0.55 8.24 8.72 1dv5A8 VAL 55 HA 0.09 0.14 0.47 -0.75 4.13 4.08 1dv5A8 VAL 55 HB 0.11 0.02 0.00 -0.04 2.12 2.22 1dv5A8 VAL 55 HG13 0.06 -0.05 -0.34 -0.04 0.97 0.60 1dv5A8 VAL 55 HG23 0.15 -0.02 -0.08 -0.04 0.95 0.95 1dv5A8 ASP 56 H 0.09 0.20 0.05 -0.55 8.40 8.18 1dv5A8 ASP 56 HA 0.02 0.22 0.98 -0.75 4.63 5.09 1dv5A8 ASP 56 HB2 0.04 -0.05 0.09 -0.04 2.71 2.75 1dv5A8 ASP 56 HB3 0.03 0.05 0.02 -0.04 2.70 2.76 1dv5A8 ALA 57 H -0.03 0.24 -0.03 -0.55 8.40 8.04 1dv5A8 ALA 57 HA 0.16 0.21 0.93 -0.75 4.34 4.88 1dv5A8 ALA 57 HB3 -0.07 -0.00 -0.04 -0.04 1.41 1.26 1dv5A8 PRO 58 HA 0.00 0.16 0.47 -0.51 4.44 4.57 1dv5A8 PRO 58 HB2 0.09 -0.17 -0.01 -0.04 2.28 2.15 1dv5A8 PRO 58 HB3 0.06 0.10 0.07 -0.04 2.02 2.21 1dv5A8 PRO 58 HG2 0.24 -0.11 0.00 -0.04 2.03 2.11 1dv5A8 PRO 58 HG3 0.15 0.11 0.04 -0.04 2.03 2.29 1dv5A8 PRO 58 HD2 0.31 0.07 0.15 -0.04 3.68 4.17 1dv5A8 PRO 58 HD3 0.20 0.25 0.22 -0.04 3.65 4.28 1dv5A8 VAL 59 H 0.04 -0.06 0.18 -0.55 8.24 7.85 1dv5A8 VAL 59 HA 0.14 0.16 0.63 -0.75 4.13 4.31 1dv5A8 VAL 59 HB -0.01 -0.01 -0.01 -0.04 2.12 2.05 1dv5A8 VAL 59 HG13 -0.07 0.01 -0.03 -0.04 0.97 0.84 1dv5A8 VAL 59 HG23 -0.14 0.06 -0.36 -0.04 0.95 0.48 1dv5A8 SER 60 H 0.04 0.09 0.17 -0.55 8.46 8.22 1dv5A8 SER 60 HA 0.04 0.10 0.34 -0.75 4.49 4.22 1dv5A8 SER 60 HB2 0.02 0.08 0.04 -0.04 3.95 4.05 1dv5A8 SER 60 HB3 0.02 0.04 0.14 -0.04 3.93 4.09 1dv5A8 GLU 61 H 0.07 -0.21 -0.78 -0.55 8.60 7.13 1dv5A8 GLU 61 HA -0.15 0.17 0.36 -0.75 4.29 3.92 1dv5A8 GLU 61 HB2 -0.02 -0.00 -0.44 -0.04 2.09 1.58 1dv5A8 GLU 61 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 1dv5A8 GLU 61 HG2 -0.07 -0.06 0.04 -0.04 2.34 2.21 1dv5A8 GLU 61 HG3 -0.14 0.00 0.11 -0.04 2.34 2.27 1dv5A8 PHE 62 H 0.27 0.20 -0.20 -0.55 8.34 8.07 1dv5A8 PHE 62 HA 0.10 -0.01 0.20 -0.75 4.62 4.15 1dv5A8 PHE 62 HB2 -0.43 0.04 -0.18 -0.04 3.15 2.55 1dv5A8 PHE 62 HB3 -0.25 0.15 -0.34 -0.04 3.06 2.58 1dv5A8 PHE 62 HD2 0.01 0.05 -0.20 -0.04 7.28 7.10 1dv5A8 PHE 62 HE2 0.02 0.03 -0.07 -0.04 7.38 7.32 1dv5A8 PHE 62 HZ 0.15 -0.01 -0.02 -0.04 7.32 7.40 1dv5A8 ASP 63 H 0.39 0.15 0.09 -0.55 8.40 8.48 1dv5A8 ASP 63 HA 0.02 0.16 0.42 -0.75 4.63 4.47 1dv5A8 ASP 63 HB2 0.01 -0.19 0.17 -0.04 2.71 2.67 1dv5A8 ASP 63 HB3 0.05 0.12 0.14 -0.04 2.70 2.97 1dv5A8 ARG 64 H -0.22 0.53 0.38 -0.55 8.46 8.59 1dv5A8 ARG 64 HA 0.30 0.08 0.13 -0.75 4.34 4.10 1dv5A8 ARG 64 HB2 -0.66 -0.01 -0.07 -0.04 1.90 1.12 1dv5A8 ARG 64 HB3 -0.53 0.12 0.05 -0.04 1.80 1.40 1dv5A8 ARG 64 HG2 -0.29 0.09 0.02 -0.04 1.67 1.44 1dv5A8 ARG 64 HG3 -0.20 -0.16 0.11 -0.04 1.67 1.38 1dv5A8 ARG 64 HD2 -0.14 -0.00 -0.08 -0.04 3.22 2.96 1dv5A8 ARG 64 HD3 -0.22 -0.03 -0.44 -0.04 3.22 2.48 1dv5A8 LYS 65 H -0.06 0.08 -0.54 -0.55 8.42 7.34 1dv5A8 LYS 65 HA -0.08 0.05 0.36 -0.75 4.32 3.90 1dv5A8 LYS 65 HB2 -0.06 0.04 0.05 -0.04 1.87 1.85 1dv5A8 LYS 65 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.70 1dv5A8 LYS 65 HG2 -0.05 0.04 -0.05 -0.04 1.46 1.35 1dv5A8 LYS 65 HG3 -0.07 0.04 -0.40 -0.04 1.46 0.98 1dv5A8 LYS 65 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.57 1dv5A8 LYS 65 HD3 -0.05 -0.06 0.14 -0.04 1.68 1.66 1dv5A8 LYS 65 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 1dv5A8 LYS 65 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 1dv5A8 GLU 66 H -0.07 0.66 -0.16 -0.55 8.60 8.48 1dv5A8 GLU 66 HA -0.21 0.08 0.67 -0.75 4.29 4.08 1dv5A8 GLU 66 HB2 -0.25 -0.04 0.05 -0.04 2.09 1.81 1dv5A8 GLU 66 HB3 -0.47 0.08 0.08 -0.04 1.99 1.64 1dv5A8 GLU 66 HG2 -1.27 0.00 -0.27 -0.04 2.34 0.77 1dv5A8 GLU 66 HG3 -0.47 -0.01 0.03 -0.04 2.34 1.85 1dv5A8 TRP 67 H 0.13 0.26 -0.32 -0.55 7.97 7.49 1dv5A8 TRP 67 HA 0.04 0.20 0.69 -0.75 4.62 4.79 1dv5A8 TRP 67 HB2 0.28 -0.03 -0.12 -0.04 3.23 3.33 1dv5A8 TRP 67 HB3 0.05 0.01 0.03 -0.04 3.23 3.28 1dv5A8 TRP 67 HD1 0.33 -0.08 -0.87 -0.04 7.22 6.55 1dv5A8 TRP 67 HE1 0.11 -0.12 -0.08 -0.04 10.20 10.07 1dv5A8 TRP 67 HE3 -0.04 -0.01 -0.08 -0.04 7.59 7.42 1dv5A8 TRP 67 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.38 1dv5A8 TRP 67 HZ3 -0.07 -0.00 -0.11 -0.04 7.13 6.91 1dv5A8 TRP 67 HH2 -0.03 0.04 -0.14 -0.04 7.19 7.02 1dv5A8 ASP 68 H 0.04 0.03 -0.61 -0.55 8.40 7.30 1dv5A8 ASP 68 HA 0.25 0.14 0.76 -0.75 4.63 5.03 1dv5A8 ASP 68 HB2 -0.12 0.03 -0.03 -0.04 2.71 2.55 1dv5A8 ASP 68 HB3 -0.02 0.15 0.13 -0.04 2.70 2.92 1dv5A8 THR 69 H 0.01 0.15 -0.12 -0.55 8.28 7.78 1dv5A8 THR 69 HA 0.05 0.26 0.70 -0.75 4.39 4.64 1dv5A8 THR 69 HB -0.01 -0.10 -0.03 -0.04 4.32 4.15 1dv5A8 THR 69 HG23 0.01 -0.03 -0.26 -0.04 1.22 0.91 1dv5A8 PRO 70 HA 0.02 0.17 0.47 -0.51 4.44 4.59 1dv5A8 PRO 70 HB2 0.01 0.12 -0.01 -0.04 2.28 2.36 1dv5A8 PRO 70 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1dv5A8 PRO 70 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1dv5A8 PRO 70 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 1dv5A8 PRO 70 HD2 0.01 0.01 -0.10 -0.04 3.68 3.56 1dv5A8 PRO 70 HD3 0.03 0.29 0.07 -0.04 3.65 4.00 1dv5A8 ASN 71 H -0.02 0.17 -0.12 -0.55 8.53 8.02 1dv5A8 ASN 71 HA -0.03 0.13 0.43 -0.75 4.76 4.53 1dv5A8 ASN 71 HB2 -0.02 0.19 0.20 -0.04 2.88 3.21 1dv5A8 ASN 71 HB3 -0.04 0.01 -0.02 -0.04 2.79 2.70 1dv5A8 ASN 71 HD21 -0.01 0.21 0.16 -0.04 7.03 7.35 1dv5A8 ASN 71 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.71 1dv5A8 LYS 72 H -0.06 0.05 -0.16 -0.55 8.42 7.70 1dv5A8 LYS 72 HA -0.13 0.06 0.35 -0.75 4.32 3.84 1dv5A8 LYS 72 HB2 -0.10 -0.15 0.13 -0.04 1.87 1.71 1dv5A8 LYS 72 HB3 -0.22 0.28 0.16 -0.04 1.79 1.96 1dv5A8 LYS 72 HG2 -0.15 0.00 0.08 -0.04 1.46 1.36 1dv5A8 LYS 72 HG3 -0.09 -0.03 0.05 -0.04 1.46 1.35 1dv5A8 LYS 72 HD2 -0.09 0.25 0.18 -0.04 1.69 1.99 1dv5A8 LYS 72 HD3 -0.10 -0.05 -0.07 -0.04 1.68 1.42 1dv5A8 LYS 72 HE2 -0.05 -0.07 0.05 -0.04 2.99 2.87 1dv5A8 LYS 72 HE3 -0.05 0.01 0.03 -0.04 2.99 2.93 1dv5A8 ILE 73 H -0.10 0.09 -0.73 -0.55 8.25 6.96 1dv5A8 ILE 73 HA -0.40 0.11 0.60 -0.75 4.18 3.73 1dv5A8 ILE 73 HB -0.01 0.02 0.15 -0.04 1.89 2.01 1dv5A8 ILE 73 HG12 -0.06 -0.04 0.01 -0.04 1.49 1.35 1dv5A8 ILE 73 HG13 -0.02 0.23 0.08 -0.04 1.21 1.45 1dv5A8 ILE 73 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.77 1dv5A8 ILE 73 HD13 0.29 -0.01 -0.13 -0.04 0.88 0.98 1dv5A8 ILE 74 H -0.06 1.00 0.14 -0.55 8.25 8.79 1dv5A8 ILE 74 HA -0.05 -0.04 0.35 -0.75 4.18 3.69 1dv5A8 ILE 74 HB -0.03 0.10 0.27 -0.04 1.89 2.19 1dv5A8 ILE 74 HG12 0.00 -0.08 0.06 -0.04 1.49 1.43 1dv5A8 ILE 74 HG13 -0.02 0.00 0.03 -0.04 1.21 1.19 1dv5A8 ILE 74 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1dv5A8 ILE 74 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 1dv5A8 ALA 75 H -0.10 0.35 -0.87 -0.55 8.40 7.23 1dv5A8 ALA 75 HA -0.04 0.05 0.61 -0.75 4.34 4.20 1dv5A8 ALA 75 HB3 -0.09 0.04 0.02 -0.04 1.41 1.35 1dv5A8 LYS 76 H -0.19 0.34 -0.06 -0.55 8.42 7.95 1dv5A8 LYS 76 HA -0.12 0.06 0.45 -0.75 4.32 3.96 1dv5A8 LYS 76 HB2 -0.59 0.13 0.21 -0.04 1.87 1.58 1dv5A8 LYS 76 HB3 -0.34 0.01 0.09 -0.04 1.79 1.50 1dv5A8 LYS 76 HG2 -0.71 -0.06 -0.04 -0.04 1.46 0.61 1dv5A8 LYS 76 HG3 0.11 -0.00 -0.07 -0.04 1.46 1.46 1dv5A8 LYS 76 HD2 -0.05 0.05 0.05 -0.04 1.69 1.71 1dv5A8 LYS 76 HD3 -0.24 -0.01 0.02 -0.04 1.68 1.42 1dv5A8 LYS 76 HE2 -0.04 -0.08 0.01 -0.04 2.99 2.83 1dv5A8 LYS 76 HE3 0.21 0.01 0.00 -0.04 2.99 3.17 1dv5A8 VAL 77 H -0.06 0.53 -0.20 -0.55 8.24 7.95 1dv5A8 VAL 77 HA 0.03 0.10 0.42 -0.75 4.13 3.94 1dv5A8 VAL 77 HB -0.04 0.06 -0.00 -0.04 2.12 2.09 1dv5A8 VAL 77 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.77 1dv5A8 VAL 77 HG23 -0.18 -0.02 -0.13 -0.04 0.95 0.58 1dv5A8 GLU 78 H -0.00 0.28 -0.36 -0.55 8.60 7.97 1dv5A8 GLU 78 HA 0.05 0.02 0.51 -0.75 4.29 4.11 1dv5A8 GLU 78 HB2 -0.00 0.10 0.20 -0.04 2.09 2.35 1dv5A8 GLU 78 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1dv5A8 GLU 78 HG2 0.05 -0.12 0.02 -0.04 2.34 2.24 1dv5A8 GLU 78 HG3 0.01 0.21 0.13 -0.04 2.34 2.65 1dv5A8 GLN 79 H -0.00 0.43 -0.37 -0.55 8.47 7.98 1dv5A8 GLN 79 HA 0.01 0.10 0.63 -0.75 4.36 4.35 1dv5A8 GLN 79 HB2 -0.03 0.25 0.16 -0.04 2.15 2.50 1dv5A8 GLN 79 HB3 -0.00 -0.02 0.18 -0.04 2.02 2.13 1dv5A8 GLN 79 HG2 -0.01 -0.06 0.05 -0.04 2.40 2.34 1dv5A8 GLN 79 HG3 0.00 0.01 0.08 -0.04 2.39 2.44 1dv5A8 GLN 79 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.88 1dv5A8 GLN 79 HE22 -0.02 -0.06 -0.02 -0.04 7.69 7.55 1dv5A8 ALA 80 H 0.05 0.07 -0.94 -0.55 8.40 7.03 1dv5A8 ALA 80 HA 0.05 0.16 0.93 -0.75 4.34 4.73 1dv5A8 ALA 80 HB3 0.09 0.06 0.04 -0.04 1.41 1.56 1dv5A8 GLN 81 H 0.08 0.26 0.03 -0.55 8.47 8.30 1dv5A8 GLN 81 HA 0.06 0.16 0.18 -0.75 4.36 4.00 1dv5A8 GLN 81 HB2 0.05 0.03 0.13 -0.04 2.15 2.32 1dv5A8 GLN 81 HB3 0.04 -0.02 0.11 -0.04 2.02 2.11 1dv5A8 GLN 81 HG2 0.12 0.22 0.17 -0.04 2.40 2.88 1dv5A8 GLN 81 HG3 0.09 -0.12 0.08 -0.04 2.39 2.39 1dv5A8 GLN 81 HE21 0.15 -0.09 0.01 -0.04 6.97 6.99 1dv5A8 GLN 81 HE22 0.16 0.81 0.14 -0.04 7.69 8.76