============================================================================= 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 -2.610 8.544 -1.873 -99.200 -91.000 PHE 52 1.000 1.187 -9.232 -1.887 -99.200 -91.000 PHE 61 1.000 -7.363 3.687 -5.999 -99.200 -91.000 TRP 66 1.040 -6.525 1.632 -2.571 -99.200 -91.000 TRP6 66 1.020 -5.858 -0.619 -2.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dv5A22 ALA 2 H -0.00 0.08 0.08 -0.55 8.40 8.01 1dv5A22 ALA 2 HA 0.00 -0.06 0.23 -0.75 4.34 3.76 1dv5A22 ALA 2 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 1dv5A22 ASP 3 H 0.00 0.18 0.11 -0.55 8.40 8.14 1dv5A22 ASP 3 HA -0.01 0.09 0.56 -0.75 4.63 4.51 1dv5A22 ASP 3 HB2 -0.02 -0.13 0.05 -0.04 2.71 2.58 1dv5A22 ASP 3 HB3 -0.01 0.12 0.14 -0.04 2.70 2.90 1dv5A22 GLU 4 H -0.01 0.23 0.32 -0.55 8.60 8.60 1dv5A22 GLU 4 HA 0.01 0.19 0.87 -0.75 4.29 4.61 1dv5A22 GLU 4 HB2 0.00 0.15 0.09 -0.04 2.09 2.30 1dv5A22 GLU 4 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 1dv5A22 GLU 4 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 1dv5A22 GLU 4 HG3 0.01 -0.12 0.16 -0.04 2.34 2.35 1dv5A22 ALA 5 H -0.02 0.13 0.09 -0.55 8.40 8.05 1dv5A22 ALA 5 HA -0.01 0.12 0.50 -0.75 4.34 4.19 1dv5A22 ALA 5 HB3 -0.06 0.05 0.11 -0.04 1.41 1.48 1dv5A22 ILE 6 H 0.01 0.04 -0.68 -0.55 8.25 7.06 1dv5A22 ILE 6 HA 0.06 0.21 0.70 -0.75 4.18 4.39 1dv5A22 ILE 6 HB 0.05 0.02 0.00 -0.04 1.89 1.92 1dv5A22 ILE 6 HG12 -0.43 0.02 -0.06 -0.04 1.49 0.99 1dv5A22 ILE 6 HG13 -0.20 -0.04 -0.12 -0.04 1.21 0.81 1dv5A22 ILE 6 HG23 0.26 0.02 -0.20 -0.04 0.93 0.97 1dv5A22 ILE 6 HD13 0.11 0.04 0.01 -0.04 0.88 0.99 1dv5A22 LYS 7 H 0.06 0.17 -0.04 -0.55 8.42 8.06 1dv5A22 LYS 7 HA 0.07 0.09 0.39 -0.75 4.32 4.12 1dv5A22 LYS 7 HB2 0.03 0.06 0.18 -0.04 1.87 2.11 1dv5A22 LYS 7 HB3 0.03 0.05 0.03 -0.04 1.79 1.86 1dv5A22 LYS 7 HG2 0.02 -0.02 0.10 -0.04 1.46 1.52 1dv5A22 LYS 7 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 1dv5A22 LYS 7 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1dv5A22 LYS 7 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 1dv5A22 LYS 7 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1dv5A22 LYS 7 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1dv5A22 ASN 8 H 0.05 0.40 -0.28 -0.55 8.53 8.15 1dv5A22 ASN 8 HA 0.03 0.12 0.47 -0.75 4.76 4.62 1dv5A22 ASN 8 HB2 0.02 0.30 0.17 -0.04 2.88 3.32 1dv5A22 ASN 8 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 1dv5A22 ASN 8 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.97 1dv5A22 ASN 8 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1dv5A22 GLY 9 H 0.07 0.27 -0.30 -0.55 8.43 7.93 1dv5A22 GLY 9 HA2 0.08 -0.00 0.34 -0.51 4.01 3.92 1dv5A22 GLY 9 HA3 0.15 0.21 0.32 -0.51 4.01 4.19 1dv5A22 VAL 10 H 0.26 0.80 -0.20 -0.55 8.24 8.55 1dv5A22 VAL 10 HA 0.01 0.01 0.28 -0.75 4.13 3.67 1dv5A22 VAL 10 HB 0.07 0.13 0.08 -0.04 2.12 2.36 1dv5A22 VAL 10 HG13 -0.05 -0.03 -0.16 -0.04 0.97 0.70 1dv5A22 VAL 10 HG23 -0.16 -0.03 -0.04 -0.04 0.95 0.68 1dv5A22 LEU 11 H 0.05 0.36 -0.56 -0.55 8.37 7.67 1dv5A22 LEU 11 HA 0.00 0.01 0.56 -0.75 4.35 4.17 1dv5A22 LEU 11 HB2 0.02 0.24 0.20 -0.04 1.64 2.06 1dv5A22 LEU 11 HB3 0.02 0.03 0.16 -0.04 1.64 1.81 1dv5A22 LEU 11 HG 0.00 -0.17 -0.03 -0.04 1.64 1.40 1dv5A22 LEU 11 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1dv5A22 LEU 11 HD23 0.00 0.06 0.08 -0.04 0.89 0.99 1dv5A22 ASP 12 H 0.04 0.96 0.17 -0.55 8.40 9.02 1dv5A22 ASP 12 HA 0.02 -0.04 0.32 -0.75 4.63 4.18 1dv5A22 ASP 12 HB2 0.03 0.05 0.02 -0.04 2.71 2.77 1dv5A22 ASP 12 HB3 0.04 0.06 -0.01 -0.04 2.70 2.75 1dv5A22 ILE 13 H 0.05 0.94 -0.33 -0.55 8.25 8.36 1dv5A22 ILE 13 HA 0.03 0.05 0.47 -0.75 4.18 3.98 1dv5A22 ILE 13 HB 0.06 0.18 -0.00 -0.04 1.89 2.09 1dv5A22 ILE 13 HG12 0.06 -0.04 -0.02 -0.04 1.49 1.44 1dv5A22 ILE 13 HG13 0.06 -0.03 -0.08 -0.04 1.21 1.12 1dv5A22 ILE 13 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.76 1dv5A22 ILE 13 HD13 0.18 0.01 -0.14 -0.04 0.88 0.89 1dv5A22 LEU 14 H 0.01 0.31 -0.43 -0.55 8.37 7.71 1dv5A22 LEU 14 HA -0.01 0.05 0.63 -0.75 4.35 4.26 1dv5A22 LEU 14 HB2 -0.01 0.10 0.38 -0.04 1.64 2.07 1dv5A22 LEU 14 HB3 -0.02 -0.12 0.03 -0.04 1.64 1.48 1dv5A22 LEU 14 HG -0.02 0.04 0.01 -0.04 1.64 1.63 1dv5A22 LEU 14 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1dv5A22 LEU 14 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.73 1dv5A22 ALA 15 H 0.00 0.93 0.17 -0.55 8.40 8.95 1dv5A22 ALA 15 HA -0.01 -0.03 0.48 -0.75 4.34 4.03 1dv5A22 ALA 15 HB3 0.00 -0.04 -0.01 -0.04 1.41 1.32 1dv5A22 ASP 16 H 0.01 0.25 -0.74 -0.55 8.40 7.37 1dv5A22 ASP 16 HA 0.01 0.04 0.37 -0.75 4.63 4.29 1dv5A22 ASP 16 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 1dv5A22 ASP 16 HB3 0.01 -0.04 -0.09 -0.04 2.70 2.54 1dv5A22 LEU 17 H -0.00 0.27 -0.34 -0.55 8.37 7.75 1dv5A22 LEU 17 HA 0.00 0.01 0.41 -0.75 4.35 4.01 1dv5A22 LEU 17 HB2 -0.01 0.32 0.33 -0.04 1.64 2.25 1dv5A22 LEU 17 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.63 1dv5A22 LEU 17 HG -0.00 0.00 0.07 -0.04 1.64 1.67 1dv5A22 LEU 17 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1dv5A22 LEU 17 HD23 0.00 -0.02 0.06 -0.04 0.89 0.90 1dv5A22 THR 18 H -0.01 0.47 -0.04 -0.55 8.28 8.15 1dv5A22 THR 18 HA -0.00 0.18 0.44 -0.75 4.39 4.25 1dv5A22 THR 18 HB -0.01 -0.05 0.09 -0.04 4.32 4.31 1dv5A22 THR 18 HG23 -0.03 -0.02 0.02 -0.04 1.22 1.15 1dv5A22 GLY 19 H -0.00 0.37 -0.27 -0.55 8.43 7.98 1dv5A22 GLY 19 HA2 0.00 0.09 0.28 -0.51 4.01 3.87 1dv5A22 GLY 19 HA3 0.00 0.16 0.85 -0.51 4.01 4.51 1dv5A22 SER 20 H -0.00 0.13 0.14 -0.55 8.46 8.18 1dv5A22 SER 20 HA 0.00 0.20 0.75 -0.75 4.49 4.69 1dv5A22 SER 20 HB2 0.00 0.13 -0.25 -0.04 3.95 3.79 1dv5A22 SER 20 HB3 -0.00 -0.10 -0.07 -0.04 3.93 3.72 1dv5A22 ASP 21 H 0.00 0.24 0.07 -0.55 8.40 8.17 1dv5A22 ASP 21 HA -0.00 0.09 0.64 -0.75 4.63 4.61 1dv5A22 ASP 21 HB2 0.00 -0.02 0.21 -0.04 2.71 2.87 1dv5A22 ASP 21 HB3 0.00 0.06 0.08 -0.04 2.70 2.81 1dv5A22 ASP 22 H -0.00 0.49 -0.31 -0.55 8.40 8.03 1dv5A22 ASP 22 HA -0.00 0.22 0.70 -0.75 4.63 4.79 1dv5A22 ASP 22 HB2 -0.01 0.03 -0.06 -0.04 2.71 2.63 1dv5A22 ASP 22 HB3 -0.00 0.07 0.02 -0.04 2.70 2.75 1dv5A22 VAL 23 H -0.01 0.19 0.14 -0.55 8.24 8.01 1dv5A22 VAL 23 HA -0.02 0.11 0.62 -0.75 4.13 4.08 1dv5A22 VAL 23 HB -0.03 0.02 0.15 -0.04 2.12 2.22 1dv5A22 VAL 23 HG13 -0.03 0.02 0.02 -0.04 0.97 0.94 1dv5A22 VAL 23 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 1dv5A22 LYS 24 H -0.01 -0.07 -0.65 -0.55 8.42 7.14 1dv5A22 LYS 24 HA -0.00 0.09 0.36 -0.75 4.32 4.01 1dv5A22 LYS 24 HB2 -0.00 -0.06 0.01 -0.04 1.87 1.78 1dv5A22 LYS 24 HB3 -0.00 0.09 -0.06 -0.04 1.79 1.78 1dv5A22 LYS 24 HG2 0.00 0.05 -0.03 -0.04 1.46 1.43 1dv5A22 LYS 24 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.35 1dv5A22 LYS 24 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1dv5A22 LYS 24 HD3 0.00 0.05 -0.13 -0.04 1.68 1.56 1dv5A22 LYS 24 HE2 0.00 0.03 -0.21 -0.04 2.99 2.77 1dv5A22 LYS 24 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1dv5A22 LYS 25 H -0.00 0.13 -0.34 -0.55 8.42 7.65 1dv5A22 LYS 25 HA -0.00 0.16 0.67 -0.75 4.32 4.40 1dv5A22 LYS 25 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.84 1dv5A22 LYS 25 HB3 -0.00 -0.00 0.02 -0.04 1.79 1.77 1dv5A22 LYS 25 HG2 -0.00 0.01 0.08 -0.04 1.46 1.50 1dv5A22 LYS 25 HG3 -0.00 0.12 0.19 -0.04 1.46 1.73 1dv5A22 LYS 25 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1dv5A22 LYS 25 HD3 -0.00 -0.01 -0.50 -0.04 1.68 1.12 1dv5A22 LYS 25 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1dv5A22 LYS 25 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1dv5A22 ASN 26 H -0.01 0.34 0.04 -0.55 8.53 8.36 1dv5A22 ASN 26 HA -0.01 0.10 0.56 -0.75 4.76 4.66 1dv5A22 ASN 26 HB2 -0.01 0.19 0.16 -0.04 2.88 3.17 1dv5A22 ASN 26 HB3 -0.01 -0.17 0.05 -0.04 2.79 2.61 1dv5A22 ASN 26 HD21 -0.01 -0.36 -0.39 -0.04 7.03 6.23 1dv5A22 ASN 26 HD22 -0.01 0.13 -0.22 -0.04 7.74 7.60 1dv5A22 LEU 27 H -0.01 0.20 0.09 -0.55 8.37 8.10 1dv5A22 LEU 27 HA -0.02 0.24 0.87 -0.75 4.35 4.69 1dv5A22 LEU 27 HB2 -0.02 0.03 0.13 -0.04 1.64 1.74 1dv5A22 LEU 27 HB3 -0.02 -0.08 0.22 -0.04 1.64 1.72 1dv5A22 LEU 27 HG -0.01 0.17 -0.28 -0.04 1.64 1.48 1dv5A22 LEU 27 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 1dv5A22 LEU 27 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 1dv5A22 ASP 28 H -0.02 0.07 -0.37 -0.55 8.40 7.54 1dv5A22 ASP 28 HA -0.03 0.01 0.36 -0.75 4.63 4.22 1dv5A22 ASP 28 HB2 -0.01 -0.01 -0.38 -0.04 2.71 2.27 1dv5A22 ASP 28 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 1dv5A22 LEU 29 H -0.02 0.16 -0.01 -0.55 8.37 7.95 1dv5A22 LEU 29 HA -0.01 0.18 0.77 -0.75 4.35 4.54 1dv5A22 LEU 29 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1dv5A22 LEU 29 HB3 -0.02 -0.00 0.11 -0.04 1.64 1.69 1dv5A22 LEU 29 HG -0.02 0.07 -0.21 -0.04 1.64 1.44 1dv5A22 LEU 29 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 1dv5A22 LEU 29 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.67 1dv5A22 ASN 30 H -0.00 0.25 0.10 -0.55 8.53 8.33 1dv5A22 ASN 30 HA -0.02 0.14 0.29 -0.75 4.76 4.42 1dv5A22 ASN 30 HB2 0.03 -0.03 0.11 -0.04 2.88 2.95 1dv5A22 ASN 30 HB3 0.07 -0.18 0.15 -0.04 2.79 2.79 1dv5A22 ASN 30 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.94 1dv5A22 ASN 30 HD22 0.02 0.09 0.03 -0.04 7.74 7.84 1dv5A22 LEU 31 H -0.17 1.19 0.49 -0.55 8.37 9.33 1dv5A22 LEU 31 HA -0.11 0.08 0.59 -0.75 4.35 4.15 1dv5A22 LEU 31 HB2 -0.54 0.12 0.09 -0.04 1.64 1.27 1dv5A22 LEU 31 HB3 -0.28 -0.09 0.10 -0.04 1.64 1.32 1dv5A22 LEU 31 HG -0.12 0.17 0.05 -0.04 1.64 1.69 1dv5A22 LEU 31 HD13 -0.13 -0.00 -0.58 -0.04 0.93 0.17 1dv5A22 LEU 31 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.70 1dv5A22 PHE 32 H -0.00 -0.08 -0.23 -0.55 8.34 7.47 1dv5A22 PHE 32 HA 0.03 0.39 0.91 -0.75 4.62 5.20 1dv5A22 PHE 32 HB2 0.04 -0.10 0.07 -0.04 3.15 3.13 1dv5A22 PHE 32 HB3 0.04 0.09 -0.05 -0.04 3.06 3.10 1dv5A22 PHE 32 HD2 0.07 0.05 -0.18 -0.04 7.28 7.17 1dv5A22 PHE 32 HE2 0.14 -0.03 -0.31 -0.04 7.38 7.14 1dv5A22 PHE 32 HZ 0.20 -0.03 -0.14 -0.04 7.32 7.30 1dv5A22 GLU 33 H 0.14 -0.04 0.03 -0.55 8.60 8.18 1dv5A22 GLU 33 HA 0.09 0.18 0.46 -0.75 4.29 4.26 1dv5A22 GLU 33 HB2 0.08 -0.10 0.14 -0.04 2.09 2.18 1dv5A22 GLU 33 HB3 0.05 0.05 0.01 -0.04 1.99 2.05 1dv5A22 GLU 33 HG2 0.05 0.07 0.11 -0.04 2.34 2.53 1dv5A22 GLU 33 HG3 0.06 -0.01 0.05 -0.04 2.34 2.39 1dv5A22 THR 34 H 0.05 0.03 -0.56 -0.55 8.28 7.25 1dv5A22 THR 34 HA 0.03 0.19 0.72 -0.75 4.39 4.57 1dv5A22 THR 34 HB 0.00 0.02 0.05 -0.04 4.32 4.35 1dv5A22 THR 34 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1dv5A22 GLY 35 H 0.07 0.15 -0.50 -0.55 8.43 7.60 1dv5A22 GLY 35 HA2 0.07 0.14 0.31 -0.51 4.01 4.02 1dv5A22 GLY 35 HA3 0.04 0.10 0.45 -0.51 4.01 4.08 1dv5A22 LEU 36 H 0.02 -0.10 -0.65 -0.55 8.37 7.10 1dv5A22 LEU 36 HA 0.01 0.12 0.37 -0.75 4.35 4.10 1dv5A22 LEU 36 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.63 1dv5A22 LEU 36 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 1dv5A22 LEU 36 HG 0.00 0.06 -0.08 -0.04 1.64 1.58 1dv5A22 LEU 36 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1dv5A22 LEU 36 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1dv5A22 LEU 37 H 0.02 0.51 0.04 -0.55 8.37 8.39 1dv5A22 LEU 37 HA 0.05 0.17 0.92 -0.75 4.35 4.73 1dv5A22 LEU 37 HB2 -0.13 0.05 0.07 -0.04 1.64 1.58 1dv5A22 LEU 37 HB3 -0.00 -0.05 -0.10 -0.04 1.64 1.45 1dv5A22 LEU 37 HG 0.00 0.16 -0.02 -0.04 1.64 1.74 1dv5A22 LEU 37 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.74 1dv5A22 LEU 37 HD23 0.10 -0.05 0.04 -0.04 0.89 0.93 1dv5A22 ASP 38 H 0.15 -0.23 0.17 -0.55 8.40 7.94 1dv5A22 ASP 38 HA 0.18 0.30 0.95 -0.75 4.63 5.30 1dv5A22 ASP 38 HB2 0.07 -0.05 0.06 -0.04 2.71 2.75 1dv5A22 ASP 38 HB3 0.06 -0.05 -0.02 -0.04 2.70 2.64 1dv5A22 SER 39 H 0.12 -0.15 0.16 -0.55 8.46 8.05 1dv5A22 SER 39 HA 0.19 0.10 0.38 -0.75 4.49 4.42 1dv5A22 SER 39 HB2 0.02 0.03 -0.02 -0.04 3.95 3.93 1dv5A22 SER 39 HB3 0.01 0.16 0.30 -0.04 3.93 4.35 1dv5A22 MET 40 H 0.04 0.25 0.14 -0.55 8.47 8.35 1dv5A22 MET 40 HA 0.02 0.13 0.37 -0.75 4.52 4.28 1dv5A22 MET 40 HB2 0.02 -0.01 0.14 -0.04 2.15 2.26 1dv5A22 MET 40 HB3 0.01 0.08 0.05 -0.04 2.03 2.13 1dv5A22 MET 40 HG2 0.01 0.02 0.08 -0.04 2.63 2.69 1dv5A22 MET 40 HG3 0.01 0.02 0.08 -0.04 2.56 2.62 1dv5A22 MET 40 HE3 0.00 0.00 0.03 -0.04 2.10 2.09 1dv5A22 GLY 41 H 0.05 -0.18 -0.40 -0.55 8.43 7.36 1dv5A22 GLY 41 HA2 0.01 0.15 0.46 -0.51 4.01 4.12 1dv5A22 GLY 41 HA3 0.03 0.10 0.29 -0.51 4.01 3.91 1dv5A22 THR 42 H 0.06 0.11 -0.06 -0.55 8.28 7.85 1dv5A22 THR 42 HA -0.07 0.03 0.31 -0.75 4.39 3.90 1dv5A22 THR 42 HB 0.13 0.05 0.14 -0.04 4.32 4.60 1dv5A22 THR 42 HG23 -0.12 0.00 -0.17 -0.04 1.22 0.89 1dv5A22 VAL 43 H -0.00 0.20 -0.67 -0.55 8.24 7.21 1dv5A22 VAL 43 HA -0.06 0.07 0.39 -0.75 4.13 3.78 1dv5A22 VAL 43 HB -0.01 0.25 0.19 -0.04 2.12 2.52 1dv5A22 VAL 43 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1dv5A22 VAL 43 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88 1dv5A22 GLN 44 H -0.01 0.39 0.09 -0.55 8.47 8.39 1dv5A22 GLN 44 HA -0.01 0.03 0.42 -0.75 4.36 4.04 1dv5A22 GLN 44 HB2 -0.00 0.03 0.18 -0.04 2.15 2.31 1dv5A22 GLN 44 HB3 -0.01 0.05 0.21 -0.04 2.02 2.23 1dv5A22 GLN 44 HG2 0.00 0.01 -0.12 -0.04 2.40 2.25 1dv5A22 GLN 44 HG3 0.00 -0.05 0.04 -0.04 2.39 2.35 1dv5A22 GLN 44 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1dv5A22 GLN 44 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 1dv5A22 LEU 45 H -0.03 0.67 -0.02 -0.55 8.37 8.45 1dv5A22 LEU 45 HA -0.02 0.00 0.31 -0.75 4.35 3.88 1dv5A22 LEU 45 HB2 -0.03 0.02 0.00 -0.04 1.64 1.59 1dv5A22 LEU 45 HB3 -0.05 0.07 -0.01 -0.04 1.64 1.62 1dv5A22 LEU 45 HG -0.13 0.14 -0.24 -0.04 1.64 1.37 1dv5A22 LEU 45 HD13 -0.08 -0.03 -0.15 -0.04 0.93 0.63 1dv5A22 LEU 45 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1dv5A22 LEU 46 H -0.10 0.44 -0.61 -0.55 8.37 7.56 1dv5A22 LEU 46 HA -0.12 -0.06 0.39 -0.75 4.35 3.81 1dv5A22 LEU 46 HB2 -0.13 0.25 0.25 -0.04 1.64 1.97 1dv5A22 LEU 46 HB3 -0.09 -0.02 -0.04 -0.04 1.64 1.46 1dv5A22 LEU 46 HG -0.41 -0.03 -0.01 -0.04 1.64 1.15 1dv5A22 LEU 46 HD13 -0.23 0.02 -0.11 -0.04 0.93 0.58 1dv5A22 LEU 46 HD23 -0.16 -0.02 -0.06 -0.04 0.89 0.60 1dv5A22 LEU 47 H -0.03 0.49 -0.04 -0.55 8.37 8.25 1dv5A22 LEU 47 HA 0.00 0.04 0.38 -0.75 4.35 4.01 1dv5A22 LEU 47 HB2 -0.01 0.05 0.24 -0.04 1.64 1.88 1dv5A22 LEU 47 HB3 0.01 -0.02 0.06 -0.04 1.64 1.64 1dv5A22 LEU 47 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 1dv5A22 LEU 47 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1dv5A22 LEU 47 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1dv5A22 GLU 48 H 0.01 0.45 -0.26 -0.55 8.60 8.26 1dv5A22 GLU 48 HA 0.09 0.08 0.61 -0.75 4.29 4.31 1dv5A22 GLU 48 HB2 0.04 0.08 0.07 -0.04 2.09 2.24 1dv5A22 GLU 48 HB3 0.13 -0.02 -0.04 -0.04 1.99 2.02 1dv5A22 GLU 48 HG2 0.09 -0.02 0.00 -0.04 2.34 2.37 1dv5A22 GLU 48 HG3 0.08 -0.03 0.07 -0.04 2.34 2.41 1dv5A22 LEU 49 H -0.00 0.45 -0.21 -0.55 8.37 8.06 1dv5A22 LEU 49 HA -0.12 0.02 0.67 -0.75 4.35 4.17 1dv5A22 LEU 49 HB2 -0.15 0.27 0.08 -0.04 1.64 1.80 1dv5A22 LEU 49 HB3 -0.10 0.03 0.07 -0.04 1.64 1.60 1dv5A22 LEU 49 HG -0.43 -0.07 0.09 -0.04 1.64 1.20 1dv5A22 LEU 49 HD13 -0.99 0.00 -0.06 -0.04 0.93 -0.15 1dv5A22 LEU 49 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.75 1dv5A22 GLN 50 H 0.07 0.36 -0.48 -0.55 8.47 7.88 1dv5A22 GLN 50 HA 0.08 -0.10 1.08 -0.75 4.36 4.66 1dv5A22 GLN 50 HB2 0.01 0.08 0.02 -0.04 2.15 2.22 1dv5A22 GLN 50 HB3 0.03 0.02 0.09 -0.04 2.02 2.11 1dv5A22 GLN 50 HG2 0.03 -0.06 0.16 -0.04 2.40 2.49 1dv5A22 GLN 50 HG3 0.04 0.10 0.01 -0.04 2.39 2.49 1dv5A22 GLN 50 HE21 0.02 0.13 -0.01 -0.04 6.97 7.07 1dv5A22 GLN 50 HE22 0.01 -0.10 0.01 -0.04 7.69 7.57 1dv5A22 SER 51 H 0.17 -0.02 -0.32 -0.55 8.46 7.75 1dv5A22 SER 51 HA 0.04 0.27 0.98 -0.75 4.49 5.03 1dv5A22 SER 51 HB2 0.07 -0.02 0.21 -0.04 3.95 4.17 1dv5A22 SER 51 HB3 0.03 -0.03 -0.00 -0.04 3.93 3.89 1dv5A22 GLN 52 H 0.16 0.38 0.20 -0.55 8.47 8.67 1dv5A22 GLN 52 HA -0.12 0.17 0.62 -0.75 4.36 4.27 1dv5A22 GLN 52 HB2 -0.27 0.09 0.13 -0.04 2.15 2.06 1dv5A22 GLN 52 HB3 -0.50 -0.03 0.08 -0.04 2.02 1.53 1dv5A22 GLN 52 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 1dv5A22 GLN 52 HG3 0.01 -0.00 0.06 -0.04 2.39 2.43 1dv5A22 GLN 52 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.91 1dv5A22 GLN 52 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.59 1dv5A22 PHE 53 H 0.37 -0.17 -0.21 -0.55 8.34 7.77 1dv5A22 PHE 53 HA 0.01 0.21 0.88 -0.75 4.62 4.97 1dv5A22 PHE 53 HB2 0.02 0.25 0.13 -0.04 3.15 3.52 1dv5A22 PHE 53 HB3 0.02 0.02 0.01 -0.04 3.06 3.06 1dv5A22 PHE 53 HD2 0.02 0.02 0.11 -0.04 7.28 7.39 1dv5A22 PHE 53 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1dv5A22 PHE 53 HZ 0.01 -0.11 -0.08 -0.04 7.32 7.10 1dv5A22 GLY 54 H 0.22 -0.13 -0.29 -0.55 8.43 7.69 1dv5A22 GLY 54 HA2 0.08 0.07 0.17 -0.51 4.01 3.82 1dv5A22 GLY 54 HA3 0.07 0.14 0.48 -0.51 4.01 4.20 1dv5A22 VAL 55 H 0.10 0.86 0.50 -0.55 8.24 9.14 1dv5A22 VAL 55 HA 0.07 0.12 0.55 -0.75 4.13 4.11 1dv5A22 VAL 55 HB 0.02 -0.01 0.01 -0.04 2.12 2.10 1dv5A22 VAL 55 HG13 0.11 -0.04 -0.02 -0.04 0.97 0.97 1dv5A22 VAL 55 HG23 0.04 0.03 -0.01 -0.04 0.95 0.98 1dv5A22 ASP 56 H 0.06 0.15 0.09 -0.55 8.40 8.16 1dv5A22 ASP 56 HA 0.03 0.26 0.89 -0.75 4.63 5.06 1dv5A22 ASP 56 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 1dv5A22 ASP 56 HB3 0.04 -0.05 0.19 -0.04 2.70 2.84 1dv5A22 ALA 57 H 0.05 0.03 -0.29 -0.55 8.40 7.63 1dv5A22 ALA 57 HA 0.14 0.04 0.37 -0.75 4.34 4.15 1dv5A22 ALA 57 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 1dv5A22 PRO 58 HA 0.06 0.19 0.46 -0.51 4.44 4.64 1dv5A22 PRO 58 HB2 0.16 -0.17 0.02 -0.04 2.28 2.24 1dv5A22 PRO 58 HB3 0.10 0.10 0.10 -0.04 2.02 2.27 1dv5A22 PRO 58 HG2 0.32 -0.09 -0.02 -0.04 2.03 2.19 1dv5A22 PRO 58 HG3 0.17 0.09 0.05 -0.04 2.03 2.30 1dv5A22 PRO 58 HD2 0.29 0.04 0.13 -0.04 3.68 4.09 1dv5A22 PRO 58 HD3 0.18 0.19 0.20 -0.04 3.65 4.18 1dv5A22 VAL 59 H 0.06 -0.10 0.13 -0.55 8.24 7.79 1dv5A22 VAL 59 HA 0.28 0.14 0.57 -0.75 4.13 4.36 1dv5A22 VAL 59 HB -0.00 -0.04 -0.02 -0.04 2.12 2.01 1dv5A22 VAL 59 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 1dv5A22 VAL 59 HG23 -0.00 0.04 -0.34 -0.04 0.95 0.60 1dv5A22 SER 60 H -0.02 0.03 0.13 -0.55 8.46 8.06 1dv5A22 SER 60 HA -0.08 0.08 0.35 -0.75 4.49 4.09 1dv5A22 SER 60 HB2 -0.05 0.09 0.02 -0.04 3.95 3.97 1dv5A22 SER 60 HB3 -0.03 0.05 0.14 -0.04 3.93 4.05 1dv5A22 GLU 61 H -0.09 0.00 -0.28 -0.55 8.60 7.68 1dv5A22 GLU 61 HA -0.37 0.19 0.56 -0.75 4.29 3.92 1dv5A22 GLU 61 HB2 -0.08 -0.08 -0.18 -0.04 2.09 1.71 1dv5A22 GLU 61 HB3 -0.06 -0.01 0.20 -0.04 1.99 2.07 1dv5A22 GLU 61 HG2 -0.10 -0.04 0.07 -0.04 2.34 2.23 1dv5A22 GLU 61 HG3 -0.18 0.16 0.26 -0.04 2.34 2.54 1dv5A22 PHE 62 H -0.78 0.20 -0.20 -0.55 8.34 7.01 1dv5A22 PHE 62 HA 0.12 0.15 0.42 -0.75 4.62 4.55 1dv5A22 PHE 62 HB2 0.50 -0.11 0.01 -0.04 3.15 3.52 1dv5A22 PHE 62 HB3 0.14 0.00 -0.14 -0.04 3.06 3.02 1dv5A22 PHE 62 HD2 0.09 -0.04 -0.83 -0.04 7.28 6.46 1dv5A22 PHE 62 HE2 -0.06 -0.02 -0.09 -0.04 7.38 7.18 1dv5A22 PHE 62 HZ -0.12 -0.02 -0.08 -0.04 7.32 7.06 1dv5A22 ASP 63 H 0.54 0.20 0.03 -0.55 8.40 8.61 1dv5A22 ASP 63 HA 0.24 0.24 0.68 -0.75 4.63 5.04 1dv5A22 ASP 63 HB2 0.05 -0.19 0.22 -0.04 2.71 2.74 1dv5A22 ASP 63 HB3 0.10 0.11 0.10 -0.04 2.70 2.96 1dv5A22 ARG 64 H 0.43 0.50 -0.02 -0.55 8.46 8.81 1dv5A22 ARG 64 HA 0.89 0.09 0.17 -0.75 4.34 4.73 1dv5A22 ARG 64 HB2 0.25 0.01 -0.08 -0.04 1.90 2.03 1dv5A22 ARG 64 HB3 0.29 0.10 0.01 -0.04 1.80 2.16 1dv5A22 ARG 64 HG2 0.05 0.13 0.02 -0.04 1.67 1.83 1dv5A22 ARG 64 HG3 0.18 -0.21 0.08 -0.04 1.67 1.69 1dv5A22 ARG 64 HD2 0.14 -0.05 -0.25 -0.04 3.22 3.01 1dv5A22 ARG 64 HD3 -0.05 0.07 -0.06 -0.04 3.22 3.13 1dv5A22 LYS 65 H 0.19 0.10 -0.56 -0.55 8.42 7.60 1dv5A22 LYS 65 HA 0.15 0.05 0.36 -0.75 4.32 4.13 1dv5A22 LYS 65 HB2 0.07 0.04 0.05 -0.04 1.87 1.99 1dv5A22 LYS 65 HB3 0.07 -0.01 0.02 -0.04 1.79 1.83 1dv5A22 LYS 65 HG2 -0.01 0.04 -0.20 -0.04 1.46 1.24 1dv5A22 LYS 65 HG3 0.01 -0.05 -0.07 -0.04 1.46 1.31 1dv5A22 LYS 65 HD2 0.03 0.02 -0.01 -0.04 1.69 1.68 1dv5A22 LYS 65 HD3 0.00 0.04 -0.03 -0.04 1.68 1.64 1dv5A22 LYS 65 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1dv5A22 LYS 65 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 1dv5A22 GLU 66 H -0.03 0.76 -0.17 -0.55 8.60 8.62 1dv5A22 GLU 66 HA -0.24 0.05 0.53 -0.75 4.29 3.88 1dv5A22 GLU 66 HB2 -0.29 -0.05 0.08 -0.04 2.09 1.79 1dv5A22 GLU 66 HB3 -0.74 0.09 0.06 -0.04 1.99 1.37 1dv5A22 GLU 66 HG2 -1.32 -0.01 -0.13 -0.04 2.34 0.84 1dv5A22 GLU 66 HG3 -0.55 -0.02 0.03 -0.04 2.34 1.76 1dv5A22 TRP 67 H 0.11 0.26 -0.44 -0.55 7.97 7.36 1dv5A22 TRP 67 HA -0.12 0.21 0.74 -0.75 4.62 4.70 1dv5A22 TRP 67 HB2 0.04 -0.01 -0.03 -0.04 3.23 3.19 1dv5A22 TRP 67 HB3 -0.16 -0.01 0.06 -0.04 3.23 3.07 1dv5A22 TRP 67 HD1 -0.28 -0.10 -0.61 -0.04 7.22 6.19 1dv5A22 TRP 67 HE1 -0.37 -0.15 -0.16 -0.04 10.20 9.48 1dv5A22 TRP 67 HE3 -0.20 -0.01 -0.06 -0.04 7.59 7.29 1dv5A22 TRP 67 HZ2 -0.16 -0.02 -0.04 -0.04 7.44 7.18 1dv5A22 TRP 67 HZ3 -0.18 0.00 -0.07 -0.04 7.13 6.84 1dv5A22 TRP 67 HH2 -0.13 0.01 -0.06 -0.04 7.19 6.96 1dv5A22 ASP 68 H 0.08 0.14 -0.48 -0.55 8.40 7.59 1dv5A22 ASP 68 HA -0.28 0.05 0.54 -0.75 4.63 4.18 1dv5A22 ASP 68 HB2 0.36 -0.02 0.01 -0.04 2.71 3.02 1dv5A22 ASP 68 HB3 0.11 0.28 0.21 -0.04 2.70 3.25 1dv5A22 THR 69 H -0.06 0.21 -0.18 -0.55 8.28 7.70 1dv5A22 THR 69 HA -0.07 0.27 0.72 -0.75 4.39 4.56 1dv5A22 THR 69 HB -0.05 -0.04 -0.04 -0.04 4.32 4.15 1dv5A22 THR 69 HG23 -0.02 -0.01 -0.33 -0.04 1.22 0.82 1dv5A22 PRO 70 HA -0.05 0.17 0.49 -0.51 4.44 4.54 1dv5A22 PRO 70 HB2 -0.03 0.11 -0.01 -0.04 2.28 2.30 1dv5A22 PRO 70 HB3 -0.04 0.06 0.07 -0.04 2.02 2.07 1dv5A22 PRO 70 HG2 -0.03 0.04 0.13 -0.04 2.03 2.13 1dv5A22 PRO 70 HG3 -0.03 0.13 0.15 -0.04 2.03 2.23 1dv5A22 PRO 70 HD2 -0.04 0.02 -0.05 -0.04 3.68 3.56 1dv5A22 PRO 70 HD3 -0.05 0.27 0.10 -0.04 3.65 3.93 1dv5A22 ASN 71 H -0.05 0.17 -0.11 -0.55 8.53 8.00 1dv5A22 ASN 71 HA -0.05 0.12 0.38 -0.75 4.76 4.45 1dv5A22 ASN 71 HB2 -0.05 0.04 -0.04 -0.04 2.88 2.78 1dv5A22 ASN 71 HB3 -0.04 0.12 0.14 -0.04 2.79 2.97 1dv5A22 ASN 71 HD21 -0.06 0.06 -0.04 -0.04 7.03 6.95 1dv5A22 ASN 71 HD22 -0.05 0.01 0.03 -0.04 7.74 7.68 1dv5A22 LYS 72 H -0.09 0.04 -0.23 -0.55 8.42 7.59 1dv5A22 LYS 72 HA -0.15 0.05 0.35 -0.75 4.32 3.82 1dv5A22 LYS 72 HB2 -0.13 -0.14 0.08 -0.04 1.87 1.64 1dv5A22 LYS 72 HB3 -0.26 0.19 0.17 -0.04 1.79 1.85 1dv5A22 LYS 72 HG2 -0.14 -0.01 0.05 -0.04 1.46 1.31 1dv5A22 LYS 72 HG3 -0.10 -0.02 0.03 -0.04 1.46 1.33 1dv5A22 LYS 72 HD2 -0.06 -0.06 0.02 -0.04 1.69 1.55 1dv5A22 LYS 72 HD3 -0.07 0.26 0.09 -0.04 1.68 1.92 1dv5A22 LYS 72 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1dv5A22 LYS 72 HE3 -0.06 -0.04 -0.11 -0.04 2.99 2.74 1dv5A22 ILE 73 H -0.15 0.09 -0.69 -0.55 8.25 6.96 1dv5A22 ILE 73 HA -0.43 0.08 0.60 -0.75 4.18 3.67 1dv5A22 ILE 73 HB -0.07 0.04 0.20 -0.04 1.89 2.02 1dv5A22 ILE 73 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.41 1dv5A22 ILE 73 HG13 -0.11 0.27 0.15 -0.04 1.21 1.48 1dv5A22 ILE 73 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 1dv5A22 ILE 73 HD13 0.14 -0.01 -0.08 -0.04 0.88 0.89 1dv5A22 ILE 74 H -0.09 1.09 0.20 -0.55 8.25 8.91 1dv5A22 ILE 74 HA -0.05 -0.04 0.33 -0.75 4.18 3.67 1dv5A22 ILE 74 HB -0.05 0.07 0.21 -0.04 1.89 2.08 1dv5A22 ILE 74 HG12 -0.00 -0.06 0.06 -0.04 1.49 1.46 1dv5A22 ILE 74 HG13 -0.03 -0.00 0.02 -0.04 1.21 1.16 1dv5A22 ILE 74 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1dv5A22 ILE 74 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.75 1dv5A22 ALA 75 H -0.12 0.32 -0.92 -0.55 8.40 7.13 1dv5A22 ALA 75 HA -0.06 0.05 0.56 -0.75 4.34 4.14 1dv5A22 ALA 75 HB3 -0.11 0.06 0.03 -0.04 1.41 1.35 1dv5A22 LYS 76 H -0.23 0.37 0.05 -0.55 8.42 8.06 1dv5A22 LYS 76 HA -0.14 0.04 0.39 -0.75 4.32 3.85 1dv5A22 LYS 76 HB2 -0.49 0.10 0.28 -0.04 1.87 1.72 1dv5A22 LYS 76 HB3 -0.17 -0.06 -0.02 -0.04 1.79 1.50 1dv5A22 LYS 76 HG2 -0.50 0.08 0.09 -0.04 1.46 1.09 1dv5A22 LYS 76 HG3 -1.28 -0.07 -0.00 -0.04 1.46 0.08 1dv5A22 LYS 76 HD2 -0.08 0.01 0.04 -0.04 1.69 1.62 1dv5A22 LYS 76 HD3 -0.16 0.02 0.02 -0.04 1.68 1.51 1dv5A22 LYS 76 HE2 -0.28 -0.05 -0.00 -0.04 2.99 2.61 1dv5A22 LYS 76 HE3 0.12 -0.03 -0.01 -0.04 2.99 3.03 1dv5A22 VAL 77 H -0.08 0.53 -0.28 -0.55 8.24 7.86 1dv5A22 VAL 77 HA -0.01 0.07 0.42 -0.75 4.13 3.86 1dv5A22 VAL 77 HB -0.03 0.10 -0.00 -0.04 2.12 2.14 1dv5A22 VAL 77 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.88 1dv5A22 VAL 77 HG23 -0.24 -0.02 -0.11 -0.04 0.95 0.55 1dv5A22 GLU 78 H -0.02 0.31 -0.33 -0.55 8.60 8.01 1dv5A22 GLU 78 HA 0.04 0.02 0.55 -0.75 4.29 4.14 1dv5A22 GLU 78 HB2 -0.02 0.08 0.24 -0.04 2.09 2.35 1dv5A22 GLU 78 HB3 0.00 -0.05 0.07 -0.04 1.99 1.97 1dv5A22 GLU 78 HG2 0.03 -0.11 0.01 -0.04 2.34 2.24 1dv5A22 GLU 78 HG3 0.00 0.17 0.10 -0.04 2.34 2.57 1dv5A22 GLN 79 H -0.02 0.58 -0.27 -0.55 8.47 8.21 1dv5A22 GLN 79 HA -0.00 0.10 0.65 -0.75 4.36 4.36 1dv5A22 GLN 79 HB2 -0.04 0.02 0.05 -0.04 2.15 2.14 1dv5A22 GLN 79 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1dv5A22 GLN 79 HG2 -0.01 -0.03 0.11 -0.04 2.40 2.43 1dv5A22 GLN 79 HG3 -0.01 0.02 0.10 -0.04 2.39 2.45 1dv5A22 GLN 79 HE21 -0.04 -0.00 -0.00 -0.04 6.97 6.88 1dv5A22 GLN 79 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.55 1dv5A22 ALA 80 H 0.03 0.06 -0.89 -0.55 8.40 7.05 1dv5A22 ALA 80 HA 0.04 0.16 0.91 -0.75 4.34 4.69 1dv5A22 ALA 80 HB3 0.06 0.04 0.01 -0.04 1.41 1.48 1dv5A22 GLN 81 H 0.06 0.28 -0.00 -0.55 8.47 8.26 1dv5A22 GLN 81 HA 0.05 0.13 0.17 -0.75 4.36 3.96 1dv5A22 GLN 81 HB2 0.04 0.04 0.12 -0.04 2.15 2.31 1dv5A22 GLN 81 HB3 0.04 -0.04 0.10 -0.04 2.02 2.08 1dv5A22 GLN 81 HG2 0.10 0.30 0.19 -0.04 2.40 2.95 1dv5A22 GLN 81 HG3 0.08 -0.13 0.07 -0.04 2.39 2.37 1dv5A22 GLN 81 HE21 0.07 0.16 0.11 -0.04 6.97 7.27 1dv5A22 GLN 81 HE22 0.03 -0.11 0.06 -0.04 7.69 7.63