============================================================================= 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 10.333 17.067 70.881 -99.200 -91.000 PHE 28 1.000 -7.944 29.200 69.758 -99.200 -91.000 HIS 29 0.900 -3.674 25.760 76.820 -99.200 -91.000 HIS 30 0.900 0.315 31.111 75.512 -99.200 -91.000 PHE 44 1.000 0.379 17.002 70.974 -99.200 -91.000 HIS 47 0.900 -3.339 22.309 82.538 -99.200 -91.000 TYR 58 0.840 10.891 22.531 58.388 -99.200 -91.000 HIS 63 0.900 3.388 10.420 63.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1utfD1 THR 5 HA 0.03 -0.03 0.19 -0.75 4.39 3.82 1utfD1 THR 5 HB 0.01 0.01 0.12 -0.04 4.32 4.42 1utfD1 THR 5 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 1utfD1 ASN 6 H 0.03 0.18 0.06 -0.55 8.53 8.26 1utfD1 ASN 6 HA 0.06 0.27 0.97 -0.75 4.76 5.30 1utfD1 ASN 6 HB2 0.03 -0.02 0.04 -0.04 2.88 2.88 1utfD1 ASN 6 HB3 0.03 -0.03 0.13 -0.04 2.79 2.88 1utfD1 ASN 6 HD21 0.04 -0.02 0.02 -0.04 7.03 7.03 1utfD1 ASN 6 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 1utfD1 SER 7 H 0.07 0.09 -0.27 -0.55 8.46 7.80 1utfD1 SER 7 HA 0.07 0.01 0.58 -0.75 4.49 4.39 1utfD1 SER 7 HB2 0.12 0.16 0.10 -0.04 3.95 4.29 1utfD1 SER 7 HB3 0.15 -0.06 0.12 -0.04 3.93 4.10 1utfD1 ASP 8 H 0.10 0.04 0.17 -0.55 8.40 8.16 1utfD1 ASP 8 HA 0.00 0.08 0.50 -0.75 4.63 4.45 1utfD1 ASP 8 HB2 0.15 -0.04 0.13 -0.04 2.71 2.92 1utfD1 ASP 8 HB3 0.14 0.05 -0.13 -0.04 2.70 2.72 1utfD1 PHE 9 H -0.45 0.19 0.22 -0.55 8.34 7.75 1utfD1 PHE 9 HA -0.11 0.18 0.82 -0.75 4.62 4.76 1utfD1 PHE 9 HB2 -0.06 -0.01 -0.26 -0.04 3.15 2.78 1utfD1 PHE 9 HB3 -0.03 0.07 -0.29 -0.04 3.06 2.77 1utfD1 PHE 9 HD2 -0.02 0.10 -0.29 -0.04 7.28 7.03 1utfD1 PHE 9 HE2 -0.01 0.00 -0.11 -0.04 7.38 7.22 1utfD1 PHE 9 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 1utfD1 VAL 10 H 0.07 0.58 0.30 -0.55 8.24 8.65 1utfD1 VAL 10 HA -0.05 0.24 0.91 -0.75 4.13 4.48 1utfD1 VAL 10 HB -0.04 0.04 0.06 -0.04 2.12 2.14 1utfD1 VAL 10 HG13 -0.07 -0.02 -0.17 -0.04 0.97 0.67 1utfD1 VAL 10 HG23 -0.11 0.03 -0.11 -0.04 0.95 0.73 1utfD1 VAL 11 H 0.02 0.55 0.37 -0.55 8.24 8.63 1utfD1 VAL 11 HA 0.07 0.24 1.01 -0.75 4.13 4.71 1utfD1 VAL 11 HB 0.06 -0.10 0.22 -0.04 2.12 2.26 1utfD1 VAL 11 HG13 0.08 0.00 -0.13 -0.04 0.97 0.88 1utfD1 VAL 11 HG23 0.22 0.01 -0.12 -0.04 0.95 1.03 1utfD1 ILE 12 H 0.02 0.71 0.34 -0.55 8.25 8.77 1utfD1 ILE 12 HA 0.01 0.28 0.95 -0.75 4.18 4.67 1utfD1 ILE 12 HB -0.00 -0.04 0.08 -0.04 1.89 1.88 1utfD1 ILE 12 HG12 -0.02 -0.01 -0.18 -0.04 1.49 1.24 1utfD1 ILE 12 HG13 -0.02 -0.02 -0.72 -0.04 1.21 0.40 1utfD1 ILE 12 HG23 -0.00 -0.01 -0.27 -0.04 0.93 0.60 1utfD1 ILE 12 HD13 -0.03 0.01 -0.19 -0.04 0.88 0.62 1utfD1 LYS 13 H 0.09 0.71 0.30 -0.55 8.42 8.97 1utfD1 LYS 13 HA 0.04 0.34 0.96 -0.75 4.32 4.91 1utfD1 LYS 13 HB2 0.12 -0.02 -0.01 -0.04 1.87 1.92 1utfD1 LYS 13 HB3 0.16 -0.10 0.16 -0.04 1.79 1.97 1utfD1 LYS 13 HG2 0.03 0.05 -0.31 -0.04 1.46 1.19 1utfD1 LYS 13 HG3 0.03 0.14 -0.16 -0.04 1.46 1.43 1utfD1 LYS 13 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 1utfD1 LYS 13 HD3 -0.02 -0.06 -0.05 -0.04 1.68 1.51 1utfD1 LYS 13 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1utfD1 LYS 13 HE3 -0.01 0.09 0.02 -0.04 2.99 3.05 1utfD1 ALA 14 H 0.02 0.63 0.15 -0.55 8.40 8.65 1utfD1 ALA 14 HA 0.02 0.09 0.56 -0.75 4.34 4.26 1utfD1 ALA 14 HB3 0.01 0.06 -0.09 -0.04 1.41 1.35 1utfD1 LEU 15 H 0.02 0.72 0.39 -0.55 8.37 8.96 1utfD1 LEU 15 HA 0.01 0.13 0.81 -0.75 4.35 4.55 1utfD1 LEU 15 HB2 0.02 -0.00 -0.18 -0.04 1.64 1.44 1utfD1 LEU 15 HB3 0.02 -0.01 0.09 -0.04 1.64 1.69 1utfD1 LEU 15 HG 0.06 -0.02 -0.08 -0.04 1.64 1.56 1utfD1 LEU 15 HD13 0.07 0.00 -0.19 -0.04 0.93 0.77 1utfD1 LEU 15 HD23 0.02 0.02 -0.16 -0.04 0.89 0.72 1utfD1 GLU 16 H 0.01 0.27 0.06 -0.55 8.60 8.40 1utfD1 GLU 16 HA 0.00 0.10 0.39 -0.75 4.29 4.03 1utfD1 GLU 16 HB2 0.00 -0.01 0.19 -0.04 2.09 2.23 1utfD1 GLU 16 HB3 0.01 0.08 -0.08 -0.04 1.99 1.96 1utfD1 GLU 16 HG2 0.01 -0.05 -0.06 -0.04 2.34 2.20 1utfD1 GLU 16 HG3 0.00 0.39 -0.29 -0.04 2.34 2.39 1utfD1 ASP 17 H 0.00 0.16 0.17 -0.55 8.40 8.18 1utfD1 ASP 17 HA -0.00 -0.06 0.74 -0.75 4.63 4.55 1utfD1 ASP 17 HB2 -0.00 0.04 0.15 -0.04 2.71 2.85 1utfD1 ASP 17 HB3 -0.00 0.07 0.07 -0.04 2.70 2.79 1utfD1 GLY 18 H -0.01 0.17 0.24 -0.55 8.43 8.28 1utfD1 GLY 18 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.78 1utfD1 GLY 18 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 1utfD1 VAL 19 H -0.01 0.25 -0.11 -0.55 8.24 7.82 1utfD1 VAL 19 HA -0.01 0.17 0.65 -0.75 4.13 4.18 1utfD1 VAL 19 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 1utfD1 VAL 19 HG13 -0.01 0.00 -0.34 -0.04 0.97 0.58 1utfD1 VAL 19 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 1utfD1 ASN 20 H -0.03 0.62 0.29 -0.55 8.53 8.86 1utfD1 ASN 20 HA -0.07 0.27 0.86 -0.75 4.76 5.07 1utfD1 ASN 20 HB2 -0.06 -0.05 0.12 -0.04 2.88 2.85 1utfD1 ASN 20 HB3 -0.12 -0.04 -0.12 -0.04 2.79 2.46 1utfD1 ASN 20 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.87 1utfD1 ASN 20 HD22 -0.02 -0.05 -0.06 -0.04 7.74 7.57 1utfD1 VAL 21 H -0.08 0.74 0.17 -0.55 8.24 8.52 1utfD1 VAL 21 HA -0.08 0.20 0.94 -0.75 4.13 4.44 1utfD1 VAL 21 HB -0.05 -0.04 0.14 -0.04 2.12 2.12 1utfD1 VAL 21 HG13 -0.06 -0.00 -0.19 -0.04 0.97 0.67 1utfD1 VAL 21 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.71 1utfD1 ILE 22 H -0.16 0.80 0.26 -0.55 8.25 8.60 1utfD1 ILE 22 HA -0.35 0.21 0.99 -0.75 4.18 4.29 1utfD1 ILE 22 HB -0.38 -0.05 0.13 -0.04 1.89 1.55 1utfD1 ILE 22 HG12 -0.47 -0.03 -0.16 -0.04 1.49 0.78 1utfD1 ILE 22 HG13 -0.26 0.02 -0.28 -0.04 1.21 0.65 1utfD1 ILE 22 HG23 -1.50 -0.00 -0.23 -0.04 0.93 -0.84 1utfD1 ILE 22 HD13 -0.37 -0.01 -0.12 -0.04 0.88 0.34 1utfD1 GLY 23 H -0.29 0.57 0.36 -0.55 8.43 8.52 1utfD1 GLY 23 HA2 -0.05 0.20 0.93 -0.51 4.01 4.57 1utfD1 GLY 23 HA3 -0.24 -0.02 0.39 -0.51 4.01 3.64 1utfD1 LEU 24 H 0.09 0.63 0.31 -0.55 8.37 8.86 1utfD1 LEU 24 HA 0.22 0.26 0.94 -0.75 4.35 5.03 1utfD1 LEU 24 HB2 0.14 -0.05 0.05 -0.04 1.64 1.73 1utfD1 LEU 24 HB3 0.16 0.07 -0.07 -0.04 1.64 1.77 1utfD1 LEU 24 HG 0.32 0.01 -0.22 -0.04 1.64 1.71 1utfD1 LEU 24 HD13 0.05 -0.04 -0.35 -0.04 0.93 0.55 1utfD1 LEU 24 HD23 0.14 -0.01 -0.16 -0.04 0.89 0.82 1utfD1 THR 25 H 0.24 0.46 0.28 -0.55 8.28 8.71 1utfD1 THR 25 HA 0.21 0.22 0.43 -0.75 4.39 4.49 1utfD1 THR 25 HB 0.09 0.18 0.01 -0.04 4.32 4.56 1utfD1 THR 25 HG23 0.19 0.01 -0.11 -0.04 1.22 1.27 1utfD1 ARG 26 H 0.07 0.46 0.15 -0.55 8.46 8.58 1utfD1 ARG 26 HA 0.05 0.01 0.64 -0.75 4.34 4.28 1utfD1 ARG 26 HB2 0.02 -0.06 -0.20 -0.04 1.90 1.62 1utfD1 ARG 26 HB3 -0.03 0.06 0.09 -0.04 1.80 1.88 1utfD1 ARG 26 HG2 -0.01 -0.07 -0.06 -0.04 1.67 1.49 1utfD1 ARG 26 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 1utfD1 ARG 26 HD2 -0.06 0.13 0.09 -0.04 3.22 3.34 1utfD1 ARG 26 HD3 -0.03 -0.10 -0.00 -0.04 3.22 3.05 1utfD1 GLY 27 H 0.02 0.16 0.16 -0.55 8.43 8.22 1utfD1 GLY 27 HA2 0.00 -0.02 0.21 -0.51 4.01 3.70 1utfD1 GLY 27 HA3 0.01 0.13 0.72 -0.51 4.01 4.35 1utfD1 ALA 28 H 0.01 0.10 0.14 -0.55 8.40 8.10 1utfD1 ALA 28 HA 0.01 0.08 0.50 -0.75 4.34 4.18 1utfD1 ALA 28 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1utfD1 ASP 29 H 0.02 0.03 -0.21 -0.55 8.40 7.70 1utfD1 ASP 29 HA 0.02 0.13 0.73 -0.75 4.63 4.75 1utfD1 ASP 29 HB2 0.02 -0.05 -0.00 -0.04 2.71 2.64 1utfD1 ASP 29 HB3 0.04 0.03 -0.07 -0.04 2.70 2.66 1utfD1 THR 30 H 0.03 0.15 0.04 -0.55 8.28 7.95 1utfD1 THR 30 HA 0.08 0.32 0.90 -0.75 4.39 4.94 1utfD1 THR 30 HB 0.04 -0.05 0.14 -0.04 4.32 4.40 1utfD1 THR 30 HG23 0.08 0.00 -0.12 -0.04 1.22 1.15 1utfD1 ARG 31 H 0.12 0.22 0.08 -0.55 8.46 8.32 1utfD1 ARG 31 HA -0.01 0.18 0.81 -0.75 4.34 4.56 1utfD1 ARG 31 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.95 1utfD1 ARG 31 HB3 0.02 -0.02 -0.23 -0.04 1.80 1.53 1utfD1 ARG 31 HG2 0.11 -0.08 -0.17 -0.04 1.67 1.50 1utfD1 ARG 31 HG3 0.12 0.27 -0.23 -0.04 1.67 1.79 1utfD1 ARG 31 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 1utfD1 ARG 31 HD3 0.04 -0.05 -0.10 -0.04 3.22 3.07 1utfD1 PHE 32 H 0.05 0.13 0.14 -0.55 8.34 8.11 1utfD1 PHE 32 HA -0.00 0.23 0.76 -0.75 4.62 4.85 1utfD1 PHE 32 HB2 -0.00 -0.01 0.09 -0.04 3.15 3.18 1utfD1 PHE 32 HB3 -0.04 -0.02 -0.11 -0.04 3.06 2.85 1utfD1 PHE 32 HD2 -0.01 0.00 -0.23 -0.04 7.28 7.00 1utfD1 PHE 32 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.23 1utfD1 PHE 32 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 1utfD1 HIS 33 H -0.10 0.53 0.35 -0.55 8.41 8.64 1utfD1 HIS 33 HA 0.11 0.22 0.91 -0.75 4.63 5.12 1utfD1 HIS 33 HB2 0.07 -0.02 0.10 -0.04 3.26 3.37 1utfD1 HIS 33 HB3 0.10 0.01 -0.03 -0.04 3.20 3.24 1utfD1 HIS 33 HD2 0.11 -0.02 -0.42 -0.04 6.97 6.60 1utfD1 HIS 33 HE1 0.05 -0.03 -0.12 -0.04 7.75 7.60 1utfD1 HIS 34 H -0.38 0.26 0.27 -0.55 8.41 8.01 1utfD1 HIS 34 HA -0.07 0.12 0.45 -0.75 4.63 4.38 1utfD1 HIS 34 HB2 0.01 0.16 -0.07 -0.04 3.26 3.33 1utfD1 HIS 34 HB3 -0.22 -0.08 -0.02 -0.04 3.20 2.84 1utfD1 HIS 34 HD2 -0.09 -0.04 -0.23 -0.04 6.97 6.57 1utfD1 HIS 34 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 1utfD1 SER 35 H -0.64 0.26 0.09 -0.55 8.46 7.63 1utfD1 SER 35 HA -0.37 0.24 0.87 -0.75 4.49 4.47 1utfD1 SER 35 HB2 -0.28 -0.02 -0.08 -0.04 3.95 3.54 1utfD1 SER 35 HB3 -0.24 0.00 0.11 -0.04 3.93 3.75 1utfD1 GLU 36 H -0.18 0.76 0.22 -0.55 8.60 8.85 1utfD1 GLU 36 HA -0.08 0.13 0.94 -0.75 4.29 4.52 1utfD1 GLU 36 HB2 0.22 -0.01 0.03 -0.04 2.09 2.29 1utfD1 GLU 36 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 1utfD1 GLU 36 HG2 0.04 -0.03 -0.10 -0.04 2.34 2.21 1utfD1 GLU 36 HG3 0.02 0.13 -0.31 -0.04 2.34 2.14 1utfD1 LYS 37 H -0.05 0.17 0.14 -0.55 8.42 8.12 1utfD1 LYS 37 HA -0.05 0.38 0.81 -0.75 4.32 4.72 1utfD1 LYS 37 HB2 -0.03 -0.04 0.11 -0.04 1.87 1.88 1utfD1 LYS 37 HB3 -0.02 -0.03 -0.05 -0.04 1.79 1.65 1utfD1 LYS 37 HG2 -0.05 0.07 -0.11 -0.04 1.46 1.33 1utfD1 LYS 37 HG3 -0.07 0.00 -0.08 -0.04 1.46 1.27 1utfD1 LYS 37 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 1utfD1 LYS 37 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1utfD1 LYS 37 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1utfD1 LYS 37 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 1utfD1 LEU 38 H -0.02 0.72 0.25 -0.55 8.37 8.77 1utfD1 LEU 38 HA -0.01 0.12 0.84 -0.75 4.35 4.55 1utfD1 LEU 38 HB2 -0.01 -0.05 0.00 -0.04 1.64 1.54 1utfD1 LEU 38 HB3 -0.00 0.07 -0.06 -0.04 1.64 1.61 1utfD1 LEU 38 HG -0.01 0.04 -0.31 -0.04 1.64 1.32 1utfD1 LEU 38 HD13 -0.00 0.01 -0.21 -0.04 0.93 0.69 1utfD1 LEU 38 HD23 -0.00 0.02 -0.24 -0.04 0.89 0.63 1utfD1 ASP 39 H -0.00 0.18 0.14 -0.55 8.40 8.17 1utfD1 ASP 39 HA -0.00 -0.03 0.97 -0.75 4.63 4.81 1utfD1 ASP 39 HB2 -0.00 0.06 0.09 -0.04 2.71 2.82 1utfD1 ASP 39 HB3 -0.00 0.02 0.11 -0.04 2.70 2.79 1utfD1 LYS 40 H -0.00 0.02 -0.08 -0.55 8.42 7.80 1utfD1 LYS 40 HA 0.00 0.05 -0.01 -0.75 4.32 3.62 1utfD1 LYS 40 HB2 0.00 -0.18 -0.17 -0.04 1.87 1.48 1utfD1 LYS 40 HB3 -0.00 0.01 0.01 -0.04 1.79 1.76 1utfD1 LYS 40 HG2 -0.00 0.06 -0.28 -0.04 1.46 1.20 1utfD1 LYS 40 HG3 0.00 -0.01 -0.41 -0.04 1.46 1.00 1utfD1 LYS 40 HD2 -0.00 -0.09 -0.05 -0.04 1.69 1.51 1utfD1 LYS 40 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.55 1utfD1 LYS 40 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1utfD1 LYS 40 HE3 -0.00 0.22 0.03 -0.04 2.99 3.19 1utfD1 GLY 41 H 0.01 0.74 0.23 -0.55 8.43 8.86 1utfD1 GLY 41 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 1utfD1 GLY 41 HA3 -0.00 0.08 0.60 -0.51 4.01 4.17 1utfD1 GLU 42 H 0.00 0.50 -0.18 -0.55 8.60 8.38 1utfD1 GLU 42 HA 0.00 0.06 0.56 -0.75 4.29 4.16 1utfD1 GLU 42 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 1utfD1 GLU 42 HB3 0.00 0.03 0.04 -0.04 1.99 2.01 1utfD1 GLU 42 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1utfD1 GLU 42 HG3 -0.00 0.10 -0.07 -0.04 2.34 2.32 1utfD1 VAL 43 H 0.00 0.19 0.24 -0.55 8.24 8.12 1utfD1 VAL 43 HA 0.02 0.36 1.09 -0.75 4.13 4.85 1utfD1 VAL 43 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 1utfD1 VAL 43 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1utfD1 VAL 43 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 1utfD1 LEU 44 H 0.01 0.75 0.36 -0.55 8.37 8.94 1utfD1 LEU 44 HA -0.01 0.15 0.89 -0.75 4.35 4.62 1utfD1 LEU 44 HB2 -0.00 0.01 -0.08 -0.04 1.64 1.52 1utfD1 LEU 44 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.64 1utfD1 LEU 44 HG -0.02 0.00 -0.34 -0.04 1.64 1.24 1utfD1 LEU 44 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 1utfD1 LEU 44 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1utfD1 ILE 45 H -0.03 0.24 0.12 -0.55 8.25 8.02 1utfD1 ILE 45 HA 0.03 0.36 1.10 -0.75 4.18 4.91 1utfD1 ILE 45 HB -0.12 -0.01 0.16 -0.04 1.89 1.88 1utfD1 ILE 45 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.37 1utfD1 ILE 45 HG13 -0.01 -0.14 -0.49 -0.04 1.21 0.53 1utfD1 ILE 45 HG23 -0.29 0.00 -0.14 -0.04 0.93 0.47 1utfD1 ILE 45 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.73 1utfD1 ALA 46 H 0.03 0.61 0.27 -0.55 8.40 8.77 1utfD1 ALA 46 HA -0.04 0.15 0.85 -0.75 4.34 4.55 1utfD1 ALA 46 HB3 -0.06 0.00 -0.12 -0.04 1.41 1.19 1utfD1 GLN 47 H -0.02 0.12 0.14 -0.55 8.47 8.16 1utfD1 GLN 47 HA 0.04 0.11 0.73 -0.75 4.36 4.49 1utfD1 GLN 47 HB2 0.03 -0.13 -0.04 -0.04 2.15 1.97 1utfD1 GLN 47 HB3 0.09 0.28 -0.00 -0.04 2.02 2.34 1utfD1 GLN 47 HG2 0.15 0.09 -0.18 -0.04 2.40 2.42 1utfD1 GLN 47 HG3 0.02 -0.11 -0.04 -0.04 2.39 2.21 1utfD1 GLN 47 HE21 0.05 0.47 0.02 -0.04 6.97 7.47 1utfD1 GLN 47 HE22 0.11 0.23 -0.07 -0.04 7.69 7.92 1utfD1 PHE 48 H 0.07 0.47 0.21 -0.55 8.34 8.54 1utfD1 PHE 48 HA 0.05 0.12 0.72 -0.75 4.62 4.76 1utfD1 PHE 48 HB2 0.02 -0.07 0.11 -0.04 3.15 3.18 1utfD1 PHE 48 HB3 0.03 0.09 0.10 -0.04 3.06 3.24 1utfD1 PHE 48 HD2 0.02 0.03 -0.19 -0.04 7.28 7.10 1utfD1 PHE 48 HE2 -0.00 -0.10 -0.28 -0.04 7.38 6.96 1utfD1 PHE 48 HZ 0.00 -0.03 -0.11 -0.04 7.32 7.14 1utfD1 THR 49 H 0.19 0.68 0.29 -0.55 8.28 8.88 1utfD1 THR 49 HA 0.08 0.20 0.79 -0.75 4.39 4.70 1utfD1 THR 49 HB 0.07 -0.07 0.11 -0.04 4.32 4.40 1utfD1 THR 49 HG23 0.06 0.08 -0.34 -0.04 1.22 0.99 1utfD1 GLU 50 H 0.01 0.18 0.13 -0.55 8.60 8.37 1utfD1 GLU 50 HA -0.08 0.11 0.47 -0.75 4.29 4.03 1utfD1 GLU 50 HB2 -0.08 0.03 0.14 -0.04 2.09 2.14 1utfD1 GLU 50 HB3 -0.15 -0.04 0.13 -0.04 1.99 1.89 1utfD1 GLU 50 HG2 -0.62 0.02 -0.24 -0.04 2.34 1.46 1utfD1 GLU 50 HG3 -0.19 0.01 0.04 -0.04 2.34 2.16 1utfD1 HIS 51 H 0.03 0.01 -0.22 -0.55 8.41 7.69 1utfD1 HIS 51 HA -0.08 0.24 0.78 -0.75 4.63 4.82 1utfD1 HIS 51 HB2 -0.20 -0.01 0.00 -0.04 3.26 3.01 1utfD1 HIS 51 HB3 -0.46 0.02 0.03 -0.04 3.20 2.74 1utfD1 HIS 51 HD2 -0.09 0.03 -0.00 -0.04 6.97 6.87 1utfD1 HIS 51 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 1utfD1 THR 52 H 0.10 0.05 -0.21 -0.55 8.28 7.67 1utfD1 THR 52 HA 0.25 0.35 0.92 -0.75 4.39 5.15 1utfD1 THR 52 HB 0.16 -0.02 0.18 -0.04 4.32 4.59 1utfD1 THR 52 HG23 0.17 -0.01 -0.03 -0.04 1.22 1.31 1utfD1 SER 53 H 0.18 0.43 0.12 -0.55 8.46 8.64 1utfD1 SER 53 HA 0.21 0.17 0.96 -0.75 4.49 5.07 1utfD1 SER 53 HB2 0.01 -0.02 0.15 -0.04 3.95 4.04 1utfD1 SER 53 HB3 0.05 0.00 -0.01 -0.04 3.93 3.94 1utfD1 ALA 54 H 0.24 0.29 0.17 -0.55 8.40 8.55 1utfD1 ALA 54 HA 0.35 0.11 0.35 -0.75 4.34 4.39 1utfD1 ALA 54 HB3 0.12 0.03 0.00 -0.04 1.41 1.52 1utfD1 ILE 55 H 0.19 0.27 0.10 -0.55 8.25 8.26 1utfD1 ILE 55 HA 0.00 0.32 1.01 -0.75 4.18 4.76 1utfD1 ILE 55 HB -0.03 -0.03 -0.03 -0.04 1.89 1.76 1utfD1 ILE 55 HG12 -0.10 0.03 -0.17 -0.04 1.49 1.21 1utfD1 ILE 55 HG13 -0.06 -0.13 -0.65 -0.04 1.21 0.32 1utfD1 ILE 55 HG23 -0.07 -0.01 -0.28 -0.04 0.93 0.53 1utfD1 ILE 55 HD13 -0.54 0.02 -0.27 -0.04 0.88 0.05 1utfD1 LYS 56 H -0.06 0.61 0.27 -0.55 8.42 8.68 1utfD1 LYS 56 HA 0.01 0.18 0.98 -0.75 4.32 4.73 1utfD1 LYS 56 HB2 0.04 0.00 -0.07 -0.04 1.87 1.80 1utfD1 LYS 56 HB3 -0.07 -0.03 0.06 -0.04 1.79 1.71 1utfD1 LYS 56 HG2 0.00 -0.01 -0.30 -0.04 1.46 1.11 1utfD1 LYS 56 HG3 0.03 0.03 -0.01 -0.04 1.46 1.46 1utfD1 LYS 56 HD2 0.08 0.01 -0.06 -0.04 1.69 1.69 1utfD1 LYS 56 HD3 0.14 -0.03 -0.09 -0.04 1.68 1.66 1utfD1 LYS 56 HE2 0.10 -0.02 -0.10 -0.04 2.99 2.93 1utfD1 LYS 56 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 1utfD1 VAL 57 H -0.01 0.22 0.13 -0.55 8.24 8.03 1utfD1 VAL 57 HA -0.05 0.30 1.01 -0.75 4.13 4.64 1utfD1 VAL 57 HB -0.01 -0.02 0.04 -0.04 2.12 2.08 1utfD1 VAL 57 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.69 1utfD1 VAL 57 HG23 -0.03 -0.00 -0.23 -0.04 0.95 0.65 1utfD1 ARG 58 H -0.04 0.64 0.30 -0.55 8.46 8.81 1utfD1 ARG 58 HA -0.00 0.16 0.91 -0.75 4.34 4.66 1utfD1 ARG 58 HB2 -0.03 0.01 0.16 -0.04 1.90 2.00 1utfD1 ARG 58 HB3 -0.00 -0.00 -0.04 -0.04 1.80 1.71 1utfD1 ARG 58 HG2 0.02 0.04 -0.03 -0.04 1.67 1.65 1utfD1 ARG 58 HG3 -0.01 -0.02 -0.24 -0.04 1.67 1.37 1utfD1 ARG 58 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 1utfD1 ARG 58 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 1utfD1 GLY 59 H 0.00 0.15 -0.02 -0.55 8.43 8.02 1utfD1 GLY 59 HA2 0.00 -0.04 0.21 -0.51 4.01 3.68 1utfD1 GLY 59 HA3 -0.00 0.20 0.67 -0.51 4.01 4.37 1utfD1 LYS 60 H 0.01 0.13 -0.01 -0.55 8.42 8.00 1utfD1 LYS 60 HA 0.02 0.36 0.37 -0.75 4.32 4.32 1utfD1 LYS 60 HB2 0.01 -0.06 0.07 -0.04 1.87 1.86 1utfD1 LYS 60 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1utfD1 LYS 60 HG2 0.03 -0.04 -0.17 -0.04 1.46 1.24 1utfD1 LYS 60 HG3 0.02 0.14 0.07 -0.04 1.46 1.65 1utfD1 LYS 60 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1utfD1 LYS 60 HD3 0.01 0.06 -0.06 -0.04 1.68 1.66 1utfD1 LYS 60 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1utfD1 LYS 60 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1utfD1 ALA 61 H 0.03 0.49 0.32 -0.55 8.40 8.69 1utfD1 ALA 61 HA 0.05 0.09 0.91 -0.75 4.34 4.64 1utfD1 ALA 61 HB3 0.02 0.00 -0.25 -0.04 1.41 1.13 1utfD1 TYR 62 H 0.16 0.63 0.33 -0.55 8.29 8.85 1utfD1 TYR 62 HA 0.01 0.19 1.06 -0.75 4.56 5.05 1utfD1 TYR 62 HB2 0.00 -0.01 0.06 -0.04 3.06 3.08 1utfD1 TYR 62 HB3 0.00 -0.01 0.18 -0.04 2.98 3.11 1utfD1 TYR 62 HD2 0.01 -0.03 -0.09 -0.04 7.15 6.99 1utfD1 TYR 62 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.72 1utfD1 ILE 63 H -0.37 0.70 0.42 -0.55 8.25 8.45 1utfD1 ILE 63 HA -0.13 0.34 1.07 -0.75 4.18 4.71 1utfD1 ILE 63 HB -0.12 0.03 0.08 -0.04 1.89 1.85 1utfD1 ILE 63 HG12 -0.04 0.02 -0.14 -0.04 1.49 1.29 1utfD1 ILE 63 HG13 -0.04 -0.14 -0.59 -0.04 1.21 0.40 1utfD1 ILE 63 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 1utfD1 ILE 63 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.64 1utfD1 GLN 64 H -0.11 0.58 0.40 -0.55 8.47 8.79 1utfD1 GLN 64 HA -0.18 0.25 1.10 -0.75 4.36 4.79 1utfD1 GLN 64 HB2 -0.01 -0.07 0.14 -0.04 2.15 2.17 1utfD1 GLN 64 HB3 -0.04 0.07 0.05 -0.04 2.02 2.06 1utfD1 GLN 64 HG2 -0.06 0.02 -0.03 -0.04 2.40 2.30 1utfD1 GLN 64 HG3 -0.16 -0.05 -0.23 -0.04 2.39 1.91 1utfD1 GLN 64 HE21 0.15 -0.00 -0.05 -0.04 6.97 7.02 1utfD1 GLN 64 HE22 0.24 0.00 -0.05 -0.04 7.69 7.83 1utfD1 THR 65 H -0.09 0.73 0.33 -0.55 8.28 8.70 1utfD1 THR 65 HA -0.17 0.25 0.85 -0.75 4.39 4.57 1utfD1 THR 65 HB -0.15 0.00 0.21 -0.04 4.32 4.34 1utfD1 THR 65 HG23 -0.04 0.03 -0.19 -0.04 1.22 0.98 1utfD1 ARG 66 H -0.30 0.21 0.19 -0.55 8.46 8.01 1utfD1 ARG 66 HA -0.16 0.10 0.46 -0.75 4.34 3.98 1utfD1 ARG 66 HB2 -0.28 0.02 0.18 -0.04 1.90 1.77 1utfD1 ARG 66 HB3 -0.60 -0.02 0.11 -0.04 1.80 1.24 1utfD1 ARG 66 HG2 -0.09 0.03 -0.08 -0.04 1.67 1.49 1utfD1 ARG 66 HG3 -0.11 0.01 0.09 -0.04 1.67 1.63 1utfD1 ARG 66 HD2 -0.15 -0.01 0.00 -0.04 3.22 3.02 1utfD1 ARG 66 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1utfD1 HIS 67 H -0.24 -0.01 -0.35 -0.55 8.41 7.27 1utfD1 HIS 67 HA -0.03 0.20 0.74 -0.75 4.63 4.80 1utfD1 HIS 67 HB2 -0.02 -0.01 -0.02 -0.04 3.26 3.17 1utfD1 HIS 67 HB3 -0.02 0.02 0.12 -0.04 3.20 3.29 1utfD1 HIS 67 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.90 1utfD1 HIS 67 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 1utfD1 GLY 68 H -0.02 0.42 -0.17 -0.55 8.43 8.11 1utfD1 GLY 68 HA2 0.00 0.03 0.24 -0.51 4.01 3.77 1utfD1 GLY 68 HA3 0.01 0.22 0.95 -0.51 4.01 4.69 1utfD1 VAL 69 H -0.01 0.17 0.23 -0.55 8.24 8.07 1utfD1 VAL 69 HA -0.16 0.32 1.17 -0.75 4.13 4.71 1utfD1 VAL 69 HB -0.32 0.05 0.18 -0.04 2.12 1.99 1utfD1 VAL 69 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.86 1utfD1 VAL 69 HG23 0.06 -0.02 -0.04 -0.04 0.95 0.92 1utfD1 ILE 70 H -0.25 0.57 0.41 -0.55 8.25 8.43 1utfD1 ILE 70 HA -0.02 0.07 0.56 -0.75 4.18 4.03 1utfD1 ILE 70 HB -0.03 0.12 -0.29 -0.04 1.89 1.65 1utfD1 ILE 70 HG12 -0.01 0.08 -0.01 -0.04 1.49 1.52 1utfD1 ILE 70 HG13 -0.00 0.00 0.15 -0.04 1.21 1.32 1utfD1 ILE 70 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 1utfD1 ILE 70 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.79 1utfD1 GLU 71 H 0.01 0.21 0.21 -0.55 8.60 8.48 1utfD1 GLU 71 HA 0.02 0.30 1.24 -0.75 4.29 5.10 1utfD1 GLU 71 HB2 0.05 -0.07 0.13 -0.04 2.09 2.16 1utfD1 GLU 71 HB3 0.05 0.12 0.01 -0.04 1.99 2.13 1utfD1 GLU 71 HG2 0.20 0.05 0.10 -0.04 2.34 2.65 1utfD1 GLU 71 HG3 0.17 -0.08 -0.13 -0.04 2.34 2.25 1utfD1 SER 72 H 0.01 0.35 0.28 -0.55 8.46 8.56 1utfD1 SER 72 HA 0.01 0.12 0.86 -0.75 4.49 4.72 1utfD1 SER 72 HB2 0.01 0.11 0.02 -0.04 3.95 4.05 1utfD1 SER 72 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 1utfD1 GLU 73 H 0.01 0.24 0.19 -0.55 8.60 8.49 1utfD1 GLU 73 HA 0.01 0.10 0.62 -0.75 4.29 4.26 1utfD1 GLU 73 HB2 0.01 0.00 0.01 -0.04 2.09 2.07 1utfD1 GLU 73 HB3 0.01 0.01 0.03 -0.04 1.99 1.99 1utfD1 GLU 73 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 1utfD1 GLU 73 HG3 0.02 0.02 -0.49 -0.04 2.34 1.85 1utfD1 GLY 74 H 0.01 0.29 -0.03 -0.55 8.43 8.16 1utfD1 GLY 74 HA2 0.01 0.26 0.61 -0.51 4.01 4.38 1utfD1 GLY 74 HA3 0.01 -0.04 0.09 -0.51 4.01 3.56