============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 5 1.000 18.323 -15.706 39.782 -99.200 -91.000 PHE 28 1.000 2.859 -20.429 25.071 -99.200 -91.000 HIS 29 0.900 11.849 -20.195 23.989 -99.200 -91.000 HIS 30 0.900 11.388 -26.101 27.050 -99.200 -91.000 PHE 44 1.000 12.649 -12.368 32.153 -99.200 -91.000 HIS 47 0.900 17.554 -17.860 21.274 -99.200 -91.000 TYR 58 0.840 7.477 -19.179 47.386 -99.200 -91.000 HIS 63 0.900 11.010 -6.198 40.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1utvD1 THR 5 HA 0.03 -0.05 0.18 -0.75 4.39 3.80 1utvD1 THR 5 HB 0.01 0.00 0.14 -0.04 4.32 4.43 1utvD1 THR 5 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 1utvD1 ASN 6 H 0.03 0.18 0.05 -0.55 8.53 8.25 1utvD1 ASN 6 HA 0.06 0.33 1.11 -0.75 4.76 5.51 1utvD1 ASN 6 HB2 0.03 -0.02 -0.01 -0.04 2.88 2.85 1utvD1 ASN 6 HB3 0.04 -0.04 0.17 -0.04 2.79 2.92 1utvD1 ASN 6 HD21 0.05 -0.02 0.01 -0.04 7.03 7.03 1utvD1 ASN 6 HD22 0.03 -0.03 0.03 -0.04 7.74 7.74 1utvD1 SER 7 H 0.08 0.11 -0.18 -0.55 8.46 7.92 1utvD1 SER 7 HA 0.07 0.04 0.49 -0.75 4.49 4.33 1utvD1 SER 7 HB2 0.13 0.22 0.10 -0.04 3.95 4.35 1utvD1 SER 7 HB3 0.14 -0.08 0.12 -0.04 3.93 4.08 1utvD1 ASP 8 H 0.11 0.05 0.17 -0.55 8.40 8.17 1utvD1 ASP 8 HA 0.02 0.09 0.48 -0.75 4.63 4.47 1utvD1 ASP 8 HB2 0.11 -0.03 0.16 -0.04 2.71 2.90 1utvD1 ASP 8 HB3 0.07 0.05 -0.01 -0.04 2.70 2.77 1utvD1 PHE 9 H -0.40 0.16 0.22 -0.55 8.34 7.76 1utvD1 PHE 9 HA -0.11 0.20 0.83 -0.75 4.62 4.79 1utvD1 PHE 9 HB2 -0.06 -0.01 -0.24 -0.04 3.15 2.80 1utvD1 PHE 9 HB3 -0.03 0.08 -0.27 -0.04 3.06 2.80 1utvD1 PHE 9 HD2 -0.02 0.07 -0.28 -0.04 7.28 7.00 1utvD1 PHE 9 HE2 -0.01 0.00 -0.11 -0.04 7.38 7.22 1utvD1 PHE 9 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 1utvD1 VAL 10 H 0.06 0.60 0.29 -0.55 8.24 8.64 1utvD1 VAL 10 HA -0.05 0.23 0.99 -0.75 4.13 4.54 1utvD1 VAL 10 HB -0.05 0.05 0.00 -0.04 2.12 2.09 1utvD1 VAL 10 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.65 1utvD1 VAL 10 HG23 -0.10 0.03 -0.09 -0.04 0.95 0.74 1utvD1 VAL 11 H 0.02 0.69 0.36 -0.55 8.24 8.76 1utvD1 VAL 11 HA 0.07 0.24 1.09 -0.75 4.13 4.78 1utvD1 VAL 11 HB 0.04 -0.07 0.22 -0.04 2.12 2.27 1utvD1 VAL 11 HG13 0.07 -0.00 -0.20 -0.04 0.97 0.79 1utvD1 VAL 11 HG23 0.22 -0.00 -0.11 -0.04 0.95 1.02 1utvD1 ILE 12 H 0.02 0.81 0.38 -0.55 8.25 8.90 1utvD1 ILE 12 HA -0.01 0.30 1.15 -0.75 4.18 4.86 1utvD1 ILE 12 HB -0.01 -0.05 0.10 -0.04 1.89 1.89 1utvD1 ILE 12 HG12 -0.03 0.00 -0.22 -0.04 1.49 1.20 1utvD1 ILE 12 HG13 -0.02 -0.10 -0.77 -0.04 1.21 0.28 1utvD1 ILE 12 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.61 1utvD1 ILE 12 HD13 -0.04 0.00 -0.16 -0.04 0.88 0.64 1utvD1 LYS 13 H 0.08 0.78 0.34 -0.55 8.42 9.06 1utvD1 LYS 13 HA 0.04 0.31 1.07 -0.75 4.32 4.99 1utvD1 LYS 13 HB2 0.12 -0.02 -0.03 -0.04 1.87 1.90 1utvD1 LYS 13 HB3 0.19 -0.07 0.16 -0.04 1.79 2.03 1utvD1 LYS 13 HG2 0.05 0.01 -0.36 -0.04 1.46 1.11 1utvD1 LYS 13 HG3 0.04 0.12 -0.17 -0.04 1.46 1.40 1utvD1 LYS 13 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 1utvD1 LYS 13 HD3 0.01 -0.06 -0.06 -0.04 1.68 1.53 1utvD1 LYS 13 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1utvD1 LYS 13 HE3 0.00 0.10 0.02 -0.04 2.99 3.07 1utvD1 ALA 14 H 0.02 0.53 0.16 -0.55 8.40 8.57 1utvD1 ALA 14 HA 0.02 0.09 0.53 -0.75 4.34 4.23 1utvD1 ALA 14 HB3 0.01 0.06 -0.06 -0.04 1.41 1.38 1utvD1 LEU 15 H 0.02 0.73 0.42 -0.55 8.37 9.00 1utvD1 LEU 15 HA 0.01 0.14 0.84 -0.75 4.35 4.59 1utvD1 LEU 15 HB2 0.02 0.00 -0.16 -0.04 1.64 1.47 1utvD1 LEU 15 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 1utvD1 LEU 15 HG 0.07 -0.01 -0.07 -0.04 1.64 1.58 1utvD1 LEU 15 HD13 0.07 0.00 -0.17 -0.04 0.93 0.79 1utvD1 LEU 15 HD23 0.02 0.02 -0.14 -0.04 0.89 0.74 1utvD1 GLU 16 H 0.01 0.30 0.07 -0.55 8.60 8.43 1utvD1 GLU 16 HA 0.00 0.10 0.49 -0.75 4.29 4.13 1utvD1 GLU 16 HB2 0.00 -0.02 0.17 -0.04 2.09 2.20 1utvD1 GLU 16 HB3 0.00 0.08 -0.06 -0.04 1.99 1.98 1utvD1 GLU 16 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 1utvD1 GLU 16 HG3 0.00 0.35 -0.29 -0.04 2.34 2.37 1utvD1 ASP 17 H -0.00 0.14 0.17 -0.55 8.40 8.16 1utvD1 ASP 17 HA -0.00 -0.03 0.70 -0.75 4.63 4.54 1utvD1 ASP 17 HB2 -0.00 0.04 0.13 -0.04 2.71 2.84 1utvD1 ASP 17 HB3 -0.00 0.05 0.14 -0.04 2.70 2.84 1utvD1 GLY 18 H -0.01 0.22 0.23 -0.55 8.43 8.33 1utvD1 GLY 18 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 1utvD1 GLY 18 HA3 -0.01 0.04 0.22 -0.51 4.01 3.75 1utvD1 VAL 19 H -0.01 0.29 -0.07 -0.55 8.24 7.89 1utvD1 VAL 19 HA -0.02 0.17 0.60 -0.75 4.13 4.13 1utvD1 VAL 19 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 1utvD1 VAL 19 HG13 -0.02 0.01 -0.35 -0.04 0.97 0.57 1utvD1 VAL 19 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 1utvD1 ASN 20 H -0.04 0.53 0.30 -0.55 8.53 8.76 1utvD1 ASN 20 HA -0.08 0.29 0.91 -0.75 4.76 5.13 1utvD1 ASN 20 HB2 -0.07 -0.03 0.11 -0.04 2.88 2.85 1utvD1 ASN 20 HB3 -0.14 -0.04 -0.14 -0.04 2.79 2.43 1utvD1 ASN 20 HD21 -0.04 -0.05 -0.16 -0.04 7.03 6.74 1utvD1 ASN 20 HD22 -0.04 0.16 -0.19 -0.04 7.74 7.63 1utvD1 VAL 21 H -0.10 0.69 0.19 -0.55 8.24 8.48 1utvD1 VAL 21 HA -0.09 0.20 0.90 -0.75 4.13 4.39 1utvD1 VAL 21 HB -0.05 -0.02 0.16 -0.04 2.12 2.16 1utvD1 VAL 21 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1utvD1 VAL 21 HG23 -0.04 0.00 -0.18 -0.04 0.95 0.70 1utvD1 ILE 22 H -0.17 0.75 0.29 -0.55 8.25 8.57 1utvD1 ILE 22 HA -0.32 0.23 0.95 -0.75 4.18 4.29 1utvD1 ILE 22 HB -0.46 -0.06 0.10 -0.04 1.89 1.43 1utvD1 ILE 22 HG12 -0.43 -0.03 -0.19 -0.04 1.49 0.79 1utvD1 ILE 22 HG13 -0.27 -0.01 -0.37 -0.04 1.21 0.52 1utvD1 ILE 22 HG23 -1.42 0.01 -0.20 -0.04 0.93 -0.73 1utvD1 ILE 22 HD13 -0.47 -0.00 -0.13 -0.04 0.88 0.24 1utvD1 GLY 23 H -0.28 0.64 0.41 -0.55 8.43 8.66 1utvD1 GLY 23 HA2 -0.06 0.17 0.84 -0.51 4.01 4.44 1utvD1 GLY 23 HA3 -0.30 -0.02 0.40 -0.51 4.01 3.58 1utvD1 LEU 24 H 0.09 0.66 0.38 -0.55 8.37 8.96 1utvD1 LEU 24 HA 0.22 0.22 0.99 -0.75 4.35 5.02 1utvD1 LEU 24 HB2 0.15 -0.04 0.07 -0.04 1.64 1.78 1utvD1 LEU 24 HB3 0.16 0.08 -0.07 -0.04 1.64 1.77 1utvD1 LEU 24 HG 0.38 0.00 -0.23 -0.04 1.64 1.76 1utvD1 LEU 24 HD13 0.08 -0.04 -0.39 -0.04 0.93 0.54 1utvD1 LEU 24 HD23 0.15 -0.01 -0.16 -0.04 0.89 0.83 1utvD1 THR 25 H 0.23 0.48 0.27 -0.55 8.28 8.71 1utvD1 THR 25 HA 0.27 0.27 0.49 -0.75 4.39 4.66 1utvD1 THR 25 HB 0.11 0.17 -0.01 -0.04 4.32 4.56 1utvD1 THR 25 HG23 0.20 0.01 -0.09 -0.04 1.22 1.30 1utvD1 ARG 26 H 0.10 0.41 0.11 -0.55 8.46 8.53 1utvD1 ARG 26 HA 0.06 0.03 0.67 -0.75 4.34 4.34 1utvD1 ARG 26 HB2 0.05 -0.07 -0.22 -0.04 1.90 1.62 1utvD1 ARG 26 HB3 -0.01 0.14 0.10 -0.04 1.80 1.98 1utvD1 ARG 26 HG2 -0.01 -0.05 -0.10 -0.04 1.67 1.47 1utvD1 ARG 26 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 1utvD1 ARG 26 HD2 -0.05 0.13 0.08 -0.04 3.22 3.34 1utvD1 ARG 26 HD3 -0.02 -0.09 -0.01 -0.04 3.22 3.06 1utvD1 GLY 27 H 0.02 0.14 0.15 -0.55 8.43 8.20 1utvD1 GLY 27 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 1utvD1 GLY 27 HA3 0.01 0.13 0.84 -0.51 4.01 4.49 1utvD1 ALA 28 H 0.01 0.11 0.15 -0.55 8.40 8.12 1utvD1 ALA 28 HA 0.01 0.09 0.47 -0.75 4.34 4.15 1utvD1 ALA 28 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1utvD1 ASP 29 H 0.02 0.03 -0.19 -0.55 8.40 7.72 1utvD1 ASP 29 HA 0.02 0.13 0.71 -0.75 4.63 4.73 1utvD1 ASP 29 HB2 0.02 -0.05 0.01 -0.04 2.71 2.65 1utvD1 ASP 29 HB3 0.04 0.03 -0.10 -0.04 2.70 2.63 1utvD1 THR 30 H 0.02 0.16 0.02 -0.55 8.28 7.93 1utvD1 THR 30 HA 0.07 0.31 0.85 -0.75 4.39 4.87 1utvD1 THR 30 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 1utvD1 THR 30 HG23 0.07 0.00 -0.10 -0.04 1.22 1.15 1utvD1 ARG 31 H 0.10 0.23 0.07 -0.55 8.46 8.31 1utvD1 ARG 31 HA -0.08 0.16 0.77 -0.75 4.34 4.44 1utvD1 ARG 31 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 1utvD1 ARG 31 HB3 0.00 -0.01 -0.17 -0.04 1.80 1.58 1utvD1 ARG 31 HG2 0.09 -0.07 -0.12 -0.04 1.67 1.52 1utvD1 ARG 31 HG3 0.11 0.18 -0.29 -0.04 1.67 1.63 1utvD1 ARG 31 HD2 0.04 0.02 -0.05 -0.04 3.22 3.19 1utvD1 ARG 31 HD3 0.04 -0.05 -0.09 -0.04 3.22 3.07 1utvD1 PHE 32 H -0.02 0.12 0.13 -0.55 8.34 8.02 1utvD1 PHE 32 HA -0.02 0.23 0.73 -0.75 4.62 4.81 1utvD1 PHE 32 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 1utvD1 PHE 32 HB3 -0.05 -0.02 -0.08 -0.04 3.06 2.87 1utvD1 PHE 32 HD2 -0.02 0.02 -0.18 -0.04 7.28 7.06 1utvD1 PHE 32 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.22 1utvD1 PHE 32 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 1utvD1 HIS 33 H -0.10 0.52 0.32 -0.55 8.41 8.61 1utvD1 HIS 33 HA 0.11 0.23 0.89 -0.75 4.63 5.11 1utvD1 HIS 33 HB2 0.07 -0.02 0.10 -0.04 3.26 3.38 1utvD1 HIS 33 HB3 0.10 0.02 -0.01 -0.04 3.20 3.26 1utvD1 HIS 33 HD2 0.12 0.03 -0.39 -0.04 6.97 6.68 1utvD1 HIS 33 HE1 0.05 -0.02 -0.11 -0.04 7.75 7.62 1utvD1 HIS 34 H -0.34 0.26 0.26 -0.55 8.41 8.04 1utvD1 HIS 34 HA -0.04 0.12 0.52 -0.75 4.63 4.48 1utvD1 HIS 34 HB2 0.08 0.17 -0.08 -0.04 3.26 3.39 1utvD1 HIS 34 HB3 -0.14 -0.08 -0.03 -0.04 3.20 2.90 1utvD1 HIS 34 HD2 -0.07 -0.03 -0.19 -0.04 6.97 6.64 1utvD1 HIS 34 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.67 1utvD1 SER 35 H -0.55 0.25 0.09 -0.55 8.46 7.70 1utvD1 SER 35 HA -0.37 0.24 0.87 -0.75 4.49 4.47 1utvD1 SER 35 HB2 -0.29 -0.01 -0.08 -0.04 3.95 3.54 1utvD1 SER 35 HB3 -0.23 0.00 0.08 -0.04 3.93 3.75 1utvD1 GLU 36 H -0.22 0.69 0.21 -0.55 8.60 8.73 1utvD1 GLU 36 HA -0.10 0.13 0.93 -0.75 4.29 4.49 1utvD1 GLU 36 HB2 0.25 -0.01 0.03 -0.04 2.09 2.32 1utvD1 GLU 36 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 1utvD1 GLU 36 HG2 0.04 -0.03 -0.08 -0.04 2.34 2.23 1utvD1 GLU 36 HG3 0.02 0.13 -0.27 -0.04 2.34 2.18 1utvD1 LYS 37 H -0.05 0.17 0.16 -0.55 8.42 8.14 1utvD1 LYS 37 HA -0.05 0.35 0.71 -0.75 4.32 4.57 1utvD1 LYS 37 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.90 1utvD1 LYS 37 HB3 -0.02 -0.04 -0.08 -0.04 1.79 1.61 1utvD1 LYS 37 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.32 1utvD1 LYS 37 HG3 -0.06 0.05 -0.14 -0.04 1.46 1.27 1utvD1 LYS 37 HD2 -0.07 -0.00 0.06 -0.04 1.69 1.64 1utvD1 LYS 37 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 1utvD1 LYS 37 HE2 -0.11 -0.07 -0.21 -0.04 2.99 2.56 1utvD1 LYS 37 HE3 -0.11 0.06 -0.00 -0.04 2.99 2.90 1utvD1 LEU 38 H -0.02 0.81 0.29 -0.55 8.37 8.90 1utvD1 LEU 38 HA -0.01 0.12 0.87 -0.75 4.35 4.58 1utvD1 LEU 38 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.56 1utvD1 LEU 38 HB3 -0.00 0.07 -0.01 -0.04 1.64 1.66 1utvD1 LEU 38 HG -0.02 0.07 -0.30 -0.04 1.64 1.35 1utvD1 LEU 38 HD13 -0.00 0.01 -0.18 -0.04 0.93 0.71 1utvD1 LEU 38 HD23 -0.00 0.02 -0.24 -0.04 0.89 0.63 1utvD1 ASP 39 H -0.00 0.17 0.14 -0.55 8.40 8.16 1utvD1 ASP 39 HA -0.00 -0.06 0.88 -0.75 4.63 4.69 1utvD1 ASP 39 HB2 -0.00 0.05 0.07 -0.04 2.71 2.79 1utvD1 ASP 39 HB3 -0.00 0.02 0.09 -0.04 2.70 2.77 1utvD1 LYS 40 H -0.00 0.03 -0.04 -0.55 8.42 7.86 1utvD1 LYS 40 HA 0.00 0.07 -0.10 -0.75 4.32 3.54 1utvD1 LYS 40 HB2 0.00 -0.19 -0.26 -0.04 1.87 1.38 1utvD1 LYS 40 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.73 1utvD1 LYS 40 HG2 -0.00 0.02 -0.34 -0.04 1.46 1.10 1utvD1 LYS 40 HG3 0.00 0.06 -0.27 -0.04 1.46 1.21 1utvD1 LYS 40 HD2 -0.00 -0.07 -0.08 -0.04 1.69 1.50 1utvD1 LYS 40 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 1utvD1 LYS 40 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1utvD1 LYS 40 HE3 -0.00 0.20 -0.02 -0.04 2.99 3.13 1utvD1 GLY 41 H 0.01 0.78 0.25 -0.55 8.43 8.92 1utvD1 GLY 41 HA2 0.00 0.02 0.37 -0.51 4.01 3.90 1utvD1 GLY 41 HA3 0.00 0.07 0.56 -0.51 4.01 4.13 1utvD1 GLU 42 H 0.00 0.44 -0.22 -0.55 8.60 8.28 1utvD1 GLU 42 HA 0.00 0.06 0.61 -0.75 4.29 4.21 1utvD1 GLU 42 HB2 0.00 -0.03 0.11 -0.04 2.09 2.12 1utvD1 GLU 42 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 1utvD1 GLU 42 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 1utvD1 GLU 42 HG3 -0.00 0.10 -0.09 -0.04 2.34 2.31 1utvD1 VAL 43 H 0.00 0.16 0.22 -0.55 8.24 8.08 1utvD1 VAL 43 HA 0.02 0.35 1.20 -0.75 4.13 4.94 1utvD1 VAL 43 HB 0.01 -0.04 0.11 -0.04 2.12 2.15 1utvD1 VAL 43 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.70 1utvD1 VAL 43 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 1utvD1 LEU 44 H 0.01 0.73 0.34 -0.55 8.37 8.90 1utvD1 LEU 44 HA -0.01 0.15 0.90 -0.75 4.35 4.64 1utvD1 LEU 44 HB2 -0.01 0.00 -0.07 -0.04 1.64 1.53 1utvD1 LEU 44 HB3 -0.01 -0.02 0.10 -0.04 1.64 1.67 1utvD1 LEU 44 HG -0.02 -0.01 -0.32 -0.04 1.64 1.25 1utvD1 LEU 44 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1utvD1 LEU 44 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1utvD1 ILE 45 H -0.04 0.23 0.10 -0.55 8.25 8.00 1utvD1 ILE 45 HA 0.02 0.34 1.06 -0.75 4.18 4.84 1utvD1 ILE 45 HB -0.13 -0.00 0.16 -0.04 1.89 1.87 1utvD1 ILE 45 HG12 -0.02 0.02 -0.13 -0.04 1.49 1.32 1utvD1 ILE 45 HG13 -0.02 -0.16 -0.47 -0.04 1.21 0.51 1utvD1 ILE 45 HG23 -0.28 -0.00 -0.15 -0.04 0.93 0.46 1utvD1 ILE 45 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.73 1utvD1 ALA 46 H 0.02 0.60 0.26 -0.55 8.40 8.73 1utvD1 ALA 46 HA -0.04 0.12 0.77 -0.75 4.34 4.43 1utvD1 ALA 46 HB3 -0.06 0.00 -0.09 -0.04 1.41 1.23 1utvD1 GLN 47 H -0.02 0.11 0.14 -0.55 8.47 8.15 1utvD1 GLN 47 HA 0.04 0.13 0.74 -0.75 4.36 4.52 1utvD1 GLN 47 HB2 0.03 -0.13 0.03 -0.04 2.15 2.04 1utvD1 GLN 47 HB3 0.08 0.29 -0.01 -0.04 2.02 2.33 1utvD1 GLN 47 HG2 0.15 0.12 -0.17 -0.04 2.40 2.46 1utvD1 GLN 47 HG3 0.01 -0.11 -0.06 -0.04 2.39 2.19 1utvD1 GLN 47 HE21 0.05 0.36 -0.01 -0.04 6.97 7.33 1utvD1 GLN 47 HE22 0.10 0.13 -0.07 -0.04 7.69 7.82 1utvD1 PHE 48 H 0.07 0.51 0.21 -0.55 8.34 8.57 1utvD1 PHE 48 HA 0.06 0.11 0.76 -0.75 4.62 4.80 1utvD1 PHE 48 HB2 0.03 -0.06 0.11 -0.04 3.15 3.19 1utvD1 PHE 48 HB3 0.03 0.09 0.08 -0.04 3.06 3.21 1utvD1 PHE 48 HD2 0.03 0.05 -0.18 -0.04 7.28 7.14 1utvD1 PHE 48 HE2 0.01 -0.10 -0.32 -0.04 7.38 6.93 1utvD1 PHE 48 HZ 0.01 -0.04 -0.11 -0.04 7.32 7.14 1utvD1 THR 49 H 0.21 0.62 0.27 -0.55 8.28 8.83 1utvD1 THR 49 HA 0.09 0.22 0.83 -0.75 4.39 4.77 1utvD1 THR 49 HB 0.08 -0.06 0.13 -0.04 4.32 4.43 1utvD1 THR 49 HG23 0.07 0.08 -0.30 -0.04 1.22 1.03 1utvD1 GLU 50 H 0.02 0.18 0.14 -0.55 8.60 8.38 1utvD1 GLU 50 HA -0.08 0.10 0.48 -0.75 4.29 4.04 1utvD1 GLU 50 HB2 -0.08 0.03 0.15 -0.04 2.09 2.14 1utvD1 GLU 50 HB3 -0.25 -0.03 0.09 -0.04 1.99 1.76 1utvD1 GLU 50 HG2 -0.50 0.02 -0.12 -0.04 2.34 1.70 1utvD1 GLU 50 HG3 -0.17 0.01 0.06 -0.04 2.34 2.21 1utvD1 HIS 51 H 0.06 0.00 -0.26 -0.55 8.41 7.67 1utvD1 HIS 51 HA -0.05 0.23 0.61 -0.75 4.63 4.66 1utvD1 HIS 51 HB2 -0.19 -0.01 0.01 -0.04 3.26 3.03 1utvD1 HIS 51 HB3 -0.43 0.02 0.03 -0.04 3.20 2.78 1utvD1 HIS 51 HD2 -0.09 0.03 -0.01 -0.04 6.97 6.86 1utvD1 HIS 51 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.67 1utvD1 THR 52 H 0.13 0.05 -0.19 -0.55 8.28 7.72 1utvD1 THR 52 HA 0.29 0.36 0.89 -0.75 4.39 5.18 1utvD1 THR 52 HB 0.18 -0.05 0.18 -0.04 4.32 4.59 1utvD1 THR 52 HG23 0.17 -0.01 -0.05 -0.04 1.22 1.29 1utvD1 SER 53 H 0.19 0.44 0.14 -0.55 8.46 8.69 1utvD1 SER 53 HA 0.20 0.18 0.96 -0.75 4.49 5.08 1utvD1 SER 53 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 1utvD1 SER 53 HB3 0.05 0.01 -0.06 -0.04 3.93 3.90 1utvD1 ALA 54 H 0.24 0.28 0.17 -0.55 8.40 8.55 1utvD1 ALA 54 HA 0.30 0.11 0.45 -0.75 4.34 4.45 1utvD1 ALA 54 HB3 0.11 0.03 -0.02 -0.04 1.41 1.50 1utvD1 ILE 55 H 0.20 0.27 0.10 -0.55 8.25 8.27 1utvD1 ILE 55 HA 0.01 0.32 0.94 -0.75 4.18 4.69 1utvD1 ILE 55 HB -0.02 -0.03 -0.01 -0.04 1.89 1.79 1utvD1 ILE 55 HG12 -0.08 0.03 -0.13 -0.04 1.49 1.27 1utvD1 ILE 55 HG13 -0.10 -0.10 -0.50 -0.04 1.21 0.47 1utvD1 ILE 55 HG23 -0.07 -0.00 -0.26 -0.04 0.93 0.56 1utvD1 ILE 55 HD13 -0.41 0.02 -0.24 -0.04 0.88 0.21 1utvD1 LYS 56 H -0.07 0.58 0.24 -0.55 8.42 8.62 1utvD1 LYS 56 HA 0.01 0.15 0.88 -0.75 4.32 4.61 1utvD1 LYS 56 HB2 0.05 0.00 -0.08 -0.04 1.87 1.80 1utvD1 LYS 56 HB3 -0.10 -0.04 0.06 -0.04 1.79 1.67 1utvD1 LYS 56 HG2 -0.00 0.00 -0.24 -0.04 1.46 1.18 1utvD1 LYS 56 HG3 0.03 0.03 -0.00 -0.04 1.46 1.48 1utvD1 LYS 56 HD2 0.13 0.01 -0.07 -0.04 1.69 1.72 1utvD1 LYS 56 HD3 0.20 -0.03 -0.10 -0.04 1.68 1.72 1utvD1 LYS 56 HE2 0.16 -0.03 -0.09 -0.04 2.99 3.00 1utvD1 LYS 56 HE3 0.07 0.03 -0.07 -0.04 2.99 2.98 1utvD1 VAL 57 H -0.01 0.21 0.10 -0.55 8.24 7.99 1utvD1 VAL 57 HA -0.05 0.33 1.15 -0.75 4.13 4.80 1utvD1 VAL 57 HB -0.01 -0.03 0.04 -0.04 2.12 2.07 1utvD1 VAL 57 HG13 -0.02 0.02 -0.25 -0.04 0.97 0.67 1utvD1 VAL 57 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.64 1utvD1 ARG 58 H -0.05 0.72 0.30 -0.55 8.46 8.88 1utvD1 ARG 58 HA -0.01 0.15 0.90 -0.75 4.34 4.62 1utvD1 ARG 58 HB2 -0.04 -0.00 0.15 -0.04 1.90 1.97 1utvD1 ARG 58 HB3 -0.01 0.00 -0.03 -0.04 1.80 1.72 1utvD1 ARG 58 HG2 0.01 0.05 -0.06 -0.04 1.67 1.63 1utvD1 ARG 58 HG3 -0.03 -0.01 -0.16 -0.04 1.67 1.43 1utvD1 ARG 58 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1utvD1 ARG 58 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 1utvD1 GLY 59 H -0.00 0.10 0.05 -0.55 8.43 8.04 1utvD1 GLY 59 HA2 0.00 -0.07 0.30 -0.51 4.01 3.73 1utvD1 GLY 59 HA3 -0.01 0.21 0.69 -0.51 4.01 4.40 1utvD1 LYS 60 H 0.01 0.14 0.03 -0.55 8.42 8.04 1utvD1 LYS 60 HA 0.02 0.31 0.25 -0.75 4.32 4.14 1utvD1 LYS 60 HB2 0.01 -0.05 0.11 -0.04 1.87 1.91 1utvD1 LYS 60 HB3 0.01 -0.09 0.03 -0.04 1.79 1.71 1utvD1 LYS 60 HG2 0.03 0.03 -0.10 -0.04 1.46 1.37 1utvD1 LYS 60 HG3 0.02 0.06 0.10 -0.04 1.46 1.59 1utvD1 LYS 60 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1utvD1 LYS 60 HD3 0.01 0.05 -0.08 -0.04 1.68 1.62 1utvD1 LYS 60 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1utvD1 LYS 60 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1utvD1 ALA 61 H 0.03 0.52 0.31 -0.55 8.40 8.71 1utvD1 ALA 61 HA 0.05 0.09 0.93 -0.75 4.34 4.66 1utvD1 ALA 61 HB3 0.01 -0.00 -0.27 -0.04 1.41 1.12 1utvD1 TYR 62 H 0.15 0.68 0.35 -0.55 8.29 8.92 1utvD1 TYR 62 HA 0.00 0.18 1.06 -0.75 4.56 5.05 1utvD1 TYR 62 HB2 0.00 -0.00 0.06 -0.04 3.06 3.08 1utvD1 TYR 62 HB3 0.00 0.00 0.18 -0.04 2.98 3.12 1utvD1 TYR 62 HD2 0.01 -0.02 -0.07 -0.04 7.15 7.02 1utvD1 TYR 62 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.72 1utvD1 ILE 63 H -0.41 0.64 0.41 -0.55 8.25 8.34 1utvD1 ILE 63 HA -0.16 0.37 1.15 -0.75 4.18 4.79 1utvD1 ILE 63 HB -0.12 0.02 0.08 -0.04 1.89 1.83 1utvD1 ILE 63 HG12 -0.05 0.03 -0.20 -0.04 1.49 1.23 1utvD1 ILE 63 HG13 -0.05 -0.13 -0.58 -0.04 1.21 0.41 1utvD1 ILE 63 HG23 -0.07 -0.01 -0.22 -0.04 0.93 0.59 1utvD1 ILE 63 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 1utvD1 GLN 64 H -0.14 0.59 0.39 -0.55 8.47 8.77 1utvD1 GLN 64 HA -0.18 0.24 1.10 -0.75 4.36 4.77 1utvD1 GLN 64 HB2 -0.03 -0.08 0.14 -0.04 2.15 2.14 1utvD1 GLN 64 HB3 -0.05 0.07 0.04 -0.04 2.02 2.03 1utvD1 GLN 64 HG2 -0.14 0.02 -0.07 -0.04 2.40 2.17 1utvD1 GLN 64 HG3 -0.19 -0.03 -0.17 -0.04 2.39 1.95 1utvD1 GLN 64 HE21 0.14 -0.00 -0.05 -0.04 6.97 7.01 1utvD1 GLN 64 HE22 0.22 -0.00 -0.06 -0.04 7.69 7.81 1utvD1 THR 65 H -0.10 0.81 0.36 -0.55 8.28 8.80 1utvD1 THR 65 HA -0.17 0.23 0.78 -0.75 4.39 4.47 1utvD1 THR 65 HB -0.14 -0.01 0.23 -0.04 4.32 4.36 1utvD1 THR 65 HG23 -0.04 0.03 -0.20 -0.04 1.22 0.97 1utvD1 ARG 66 H -0.30 0.22 0.20 -0.55 8.46 8.02 1utvD1 ARG 66 HA -0.18 0.10 0.53 -0.75 4.34 4.05 1utvD1 ARG 66 HB2 -0.28 0.02 0.18 -0.04 1.90 1.78 1utvD1 ARG 66 HB3 -0.54 -0.02 0.13 -0.04 1.80 1.33 1utvD1 ARG 66 HG2 -0.14 0.03 -0.16 -0.04 1.67 1.36 1utvD1 ARG 66 HG3 -0.11 0.01 0.10 -0.04 1.67 1.63 1utvD1 ARG 66 HD2 -0.11 -0.00 -0.01 -0.04 3.22 3.06 1utvD1 ARG 66 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 1utvD1 HIS 67 H -0.27 0.01 -0.32 -0.55 8.41 7.29 1utvD1 HIS 67 HA -0.02 0.19 0.65 -0.75 4.63 4.69 1utvD1 HIS 67 HB2 -0.02 0.01 -0.02 -0.04 3.26 3.19 1utvD1 HIS 67 HB3 -0.02 0.03 0.13 -0.04 3.20 3.29 1utvD1 HIS 67 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.92 1utvD1 HIS 67 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 1utvD1 GLY 68 H -0.03 0.40 -0.26 -0.55 8.43 7.99 1utvD1 GLY 68 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 1utvD1 GLY 68 HA3 0.02 0.21 0.93 -0.51 4.01 4.65 1utvD1 VAL 69 H -0.01 0.18 0.23 -0.55 8.24 8.09 1utvD1 VAL 69 HA -0.15 0.35 1.17 -0.75 4.13 4.75 1utvD1 VAL 69 HB -0.28 0.03 0.16 -0.04 2.12 2.00 1utvD1 VAL 69 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.84 1utvD1 VAL 69 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.95 1utvD1 ILE 70 H -0.23 0.51 0.39 -0.55 8.25 8.37 1utvD1 ILE 70 HA -0.01 0.07 0.68 -0.75 4.18 4.17 1utvD1 ILE 70 HB -0.03 0.08 -0.47 -0.04 1.89 1.43 1utvD1 ILE 70 HG12 -0.00 0.06 -0.07 -0.04 1.49 1.43 1utvD1 ILE 70 HG13 0.00 -0.00 0.14 -0.04 1.21 1.31 1utvD1 ILE 70 HG23 -0.05 -0.00 -0.22 -0.04 0.93 0.62 1utvD1 ILE 70 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 1utvD1 GLU 71 H 0.02 0.20 0.21 -0.55 8.60 8.49 1utvD1 GLU 71 HA 0.03 0.29 1.27 -0.75 4.29 5.11 1utvD1 GLU 71 HB2 0.06 -0.07 0.14 -0.04 2.09 2.18 1utvD1 GLU 71 HB3 0.06 0.13 0.04 -0.04 1.99 2.18 1utvD1 GLU 71 HG2 0.21 0.05 0.12 -0.04 2.34 2.68 1utvD1 GLU 71 HG3 0.20 -0.10 -0.11 -0.04 2.34 2.29 1utvD1 SER 72 H 0.01 0.31 0.21 -0.55 8.46 8.46 1utvD1 SER 72 HA 0.01 0.12 0.86 -0.75 4.49 4.72 1utvD1 SER 72 HB2 0.00 0.10 0.01 -0.04 3.95 4.02 1utvD1 SER 72 HB3 0.00 -0.03 0.05 -0.04 3.93 3.90 1utvD1 GLU 73 H 0.01 0.27 0.16 -0.55 8.60 8.50 1utvD1 GLU 73 HA 0.01 0.05 0.63 -0.75 4.29 4.23 1utvD1 GLU 73 HB2 0.01 -0.00 0.06 -0.04 2.09 2.12 1utvD1 GLU 73 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1utvD1 GLU 73 HG2 0.02 0.03 -0.12 -0.04 2.34 2.23 1utvD1 GLU 73 HG3 0.02 -0.02 -0.62 -0.04 2.34 1.68 1utvD1 GLY 74 H 0.01 0.21 0.06 -0.55 8.43 8.16 1utvD1 GLY 74 HA2 0.01 0.22 0.87 -0.51 4.01 4.60 1utvD1 GLY 74 HA3 0.00 -0.13 0.32 -0.51 4.01 3.70 1utvD1 LYS 75 H 0.01 0.30 0.06 -0.55 8.42 8.23 1utvD1 LYS 75 HA 0.00 0.10 0.13 -0.75 4.32 3.80 1utvD1 LYS 75 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 1utvD1 LYS 75 HB3 0.01 0.23 -0.17 -0.04 1.79 1.82 1utvD1 LYS 75 HG2 0.01 0.00 -0.14 -0.04 1.46 1.29 1utvD1 LYS 75 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1utvD1 LYS 75 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1utvD1 LYS 75 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1utvD1 LYS 75 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1utvD1 LYS 75 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95