============================================================================= 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 0.790 -12.811 66.086 -99.200 -91.000 PHE 28 1.000 0.095 -33.703 72.886 -99.200 -91.000 HIS 29 0.900 -4.108 -26.400 76.267 -99.200 -91.000 HIS 30 0.900 -8.217 -27.554 71.100 -99.200 -91.000 PHE 44 1.000 4.209 -19.560 72.594 -99.200 -91.000 HIS 47 0.900 -5.587 -21.953 81.071 -99.200 -91.000 TYR 58 0.840 4.959 -19.845 55.266 -99.200 -91.000 HIS 63 0.900 12.380 -15.493 67.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1utfK1 THR 5 HA 0.03 -0.04 0.19 -0.75 4.39 3.82 1utfK1 THR 5 HB 0.01 0.00 0.13 -0.04 4.32 4.42 1utfK1 THR 5 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 1utfK1 ASN 6 H 0.03 0.20 0.06 -0.55 8.53 8.27 1utfK1 ASN 6 HA 0.05 0.24 0.89 -0.75 4.76 5.19 1utfK1 ASN 6 HB2 0.03 -0.02 0.02 -0.04 2.88 2.87 1utfK1 ASN 6 HB3 0.03 -0.03 0.12 -0.04 2.79 2.87 1utfK1 ASN 6 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 1utfK1 ASN 6 HD22 0.02 -0.02 0.01 -0.04 7.74 7.72 1utfK1 SER 7 H 0.07 0.08 -0.19 -0.55 8.46 7.88 1utfK1 SER 7 HA 0.07 0.01 0.57 -0.75 4.49 4.39 1utfK1 SER 7 HB2 0.12 0.16 0.10 -0.04 3.95 4.29 1utfK1 SER 7 HB3 0.16 -0.06 0.12 -0.04 3.93 4.10 1utfK1 ASP 8 H 0.11 0.04 0.17 -0.55 8.40 8.18 1utfK1 ASP 8 HA 0.05 0.08 0.50 -0.75 4.63 4.50 1utfK1 ASP 8 HB2 0.15 -0.03 0.15 -0.04 2.71 2.93 1utfK1 ASP 8 HB3 0.17 0.03 -0.09 -0.04 2.70 2.78 1utfK1 PHE 9 H -0.33 0.20 0.23 -0.55 8.34 7.90 1utfK1 PHE 9 HA -0.09 0.20 0.87 -0.75 4.62 4.84 1utfK1 PHE 9 HB2 -0.06 -0.00 -0.28 -0.04 3.15 2.77 1utfK1 PHE 9 HB3 -0.02 0.07 -0.28 -0.04 3.06 2.79 1utfK1 PHE 9 HD2 -0.02 0.09 -0.26 -0.04 7.28 7.05 1utfK1 PHE 9 HE2 -0.01 -0.00 -0.11 -0.04 7.38 7.22 1utfK1 PHE 9 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 1utfK1 VAL 10 H 0.04 0.63 0.31 -0.55 8.24 8.67 1utfK1 VAL 10 HA -0.11 0.24 0.99 -0.75 4.13 4.50 1utfK1 VAL 10 HB -0.06 0.05 0.04 -0.04 2.12 2.11 1utfK1 VAL 10 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.69 1utfK1 VAL 10 HG23 -0.12 0.02 -0.09 -0.04 0.95 0.72 1utfK1 VAL 11 H -0.02 0.66 0.38 -0.55 8.24 8.71 1utfK1 VAL 11 HA 0.07 0.24 1.09 -0.75 4.13 4.78 1utfK1 VAL 11 HB 0.02 -0.10 0.20 -0.04 2.12 2.19 1utfK1 VAL 11 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.87 1utfK1 VAL 11 HG23 0.20 0.01 -0.09 -0.04 0.95 1.03 1utfK1 ILE 12 H 0.02 0.69 0.31 -0.55 8.25 8.72 1utfK1 ILE 12 HA -0.01 0.28 1.04 -0.75 4.18 4.73 1utfK1 ILE 12 HB -0.01 -0.04 0.11 -0.04 1.89 1.91 1utfK1 ILE 12 HG12 -0.04 -0.00 -0.18 -0.04 1.49 1.23 1utfK1 ILE 12 HG13 -0.03 -0.06 -0.85 -0.04 1.21 0.23 1utfK1 ILE 12 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.61 1utfK1 ILE 12 HD13 -0.04 0.00 -0.19 -0.04 0.88 0.60 1utfK1 LYS 13 H 0.08 0.70 0.30 -0.55 8.42 8.94 1utfK1 LYS 13 HA 0.05 0.35 1.06 -0.75 4.32 5.02 1utfK1 LYS 13 HB2 0.12 -0.02 0.00 -0.04 1.87 1.94 1utfK1 LYS 13 HB3 0.21 -0.06 0.18 -0.04 1.79 2.07 1utfK1 LYS 13 HG2 0.06 -0.05 -0.37 -0.04 1.46 1.06 1utfK1 LYS 13 HG3 0.04 0.14 -0.18 -0.04 1.46 1.42 1utfK1 LYS 13 HD2 0.04 0.02 -0.06 -0.04 1.69 1.65 1utfK1 LYS 13 HD3 0.04 -0.06 -0.05 -0.04 1.68 1.56 1utfK1 LYS 13 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1utfK1 LYS 13 HE3 0.00 0.08 0.00 -0.04 2.99 3.03 1utfK1 ALA 14 H 0.03 0.60 0.15 -0.55 8.40 8.63 1utfK1 ALA 14 HA 0.02 0.07 0.53 -0.75 4.34 4.21 1utfK1 ALA 14 HB3 0.01 0.05 -0.08 -0.04 1.41 1.36 1utfK1 LEU 15 H 0.03 0.74 0.45 -0.55 8.37 9.04 1utfK1 LEU 15 HA 0.01 0.12 0.78 -0.75 4.35 4.51 1utfK1 LEU 15 HB2 0.03 0.02 -0.14 -0.04 1.64 1.50 1utfK1 LEU 15 HB3 0.02 -0.02 0.10 -0.04 1.64 1.69 1utfK1 LEU 15 HG 0.06 -0.02 -0.04 -0.04 1.64 1.60 1utfK1 LEU 15 HD13 0.06 0.00 -0.16 -0.04 0.93 0.79 1utfK1 LEU 15 HD23 0.02 0.02 -0.16 -0.04 0.89 0.73 1utfK1 GLU 16 H 0.01 0.29 0.01 -0.55 8.60 8.36 1utfK1 GLU 16 HA 0.00 0.11 0.61 -0.75 4.29 4.26 1utfK1 GLU 16 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 1utfK1 GLU 16 HB3 0.01 0.10 -0.11 -0.04 1.99 1.94 1utfK1 GLU 16 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 1utfK1 GLU 16 HG3 0.00 0.17 -0.30 -0.04 2.34 2.17 1utfK1 ASP 17 H 0.00 0.16 0.18 -0.55 8.40 8.19 1utfK1 ASP 17 HA -0.00 -0.08 0.78 -0.75 4.63 4.57 1utfK1 ASP 17 HB2 -0.00 0.04 0.18 -0.04 2.71 2.89 1utfK1 ASP 17 HB3 -0.00 0.07 0.11 -0.04 2.70 2.84 1utfK1 GLY 18 H -0.00 0.23 0.26 -0.55 8.43 8.37 1utfK1 GLY 18 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.72 1utfK1 GLY 18 HA3 -0.01 0.04 0.16 -0.51 4.01 3.69 1utfK1 VAL 19 H -0.01 0.29 -0.05 -0.55 8.24 7.93 1utfK1 VAL 19 HA -0.01 0.17 0.60 -0.75 4.13 4.14 1utfK1 VAL 19 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 1utfK1 VAL 19 HG13 -0.01 0.01 -0.32 -0.04 0.97 0.60 1utfK1 VAL 19 HG23 0.00 -0.02 -0.13 -0.04 0.95 0.76 1utfK1 ASN 20 H -0.03 0.56 0.31 -0.55 8.53 8.82 1utfK1 ASN 20 HA -0.06 0.30 0.88 -0.75 4.76 5.13 1utfK1 ASN 20 HB2 -0.06 -0.06 0.10 -0.04 2.88 2.81 1utfK1 ASN 20 HB3 -0.12 -0.04 -0.14 -0.04 2.79 2.45 1utfK1 ASN 20 HD21 -0.02 -0.01 -0.13 -0.04 7.03 6.83 1utfK1 ASN 20 HD22 -0.03 -0.01 -0.08 -0.04 7.74 7.58 1utfK1 VAL 21 H -0.08 0.80 0.18 -0.55 8.24 8.59 1utfK1 VAL 21 HA -0.08 0.19 0.92 -0.75 4.13 4.40 1utfK1 VAL 21 HB -0.04 -0.03 0.13 -0.04 2.12 2.14 1utfK1 VAL 21 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1utfK1 VAL 21 HG23 -0.03 0.00 -0.20 -0.04 0.95 0.68 1utfK1 ILE 22 H -0.16 0.77 0.26 -0.55 8.25 8.56 1utfK1 ILE 22 HA -0.30 0.24 1.03 -0.75 4.18 4.39 1utfK1 ILE 22 HB -0.44 -0.05 0.15 -0.04 1.89 1.51 1utfK1 ILE 22 HG12 -0.39 -0.03 -0.18 -0.04 1.49 0.85 1utfK1 ILE 22 HG13 -0.25 0.02 -0.29 -0.04 1.21 0.66 1utfK1 ILE 22 HG23 -1.42 0.00 -0.21 -0.04 0.93 -0.73 1utfK1 ILE 22 HD13 -0.39 -0.01 -0.12 -0.04 0.88 0.32 1utfK1 GLY 23 H -0.28 0.62 0.39 -0.55 8.43 8.61 1utfK1 GLY 23 HA2 -0.09 0.15 0.84 -0.51 4.01 4.41 1utfK1 GLY 23 HA3 -0.27 -0.02 0.38 -0.51 4.01 3.59 1utfK1 LEU 24 H 0.05 0.73 0.41 -0.55 8.37 9.01 1utfK1 LEU 24 HA 0.16 0.24 0.96 -0.75 4.35 4.95 1utfK1 LEU 24 HB2 0.12 -0.01 0.05 -0.04 1.64 1.76 1utfK1 LEU 24 HB3 0.15 0.06 -0.05 -0.04 1.64 1.76 1utfK1 LEU 24 HG 0.34 0.01 -0.23 -0.04 1.64 1.72 1utfK1 LEU 24 HD13 -0.02 -0.04 -0.34 -0.04 0.93 0.48 1utfK1 LEU 24 HD23 0.15 -0.01 -0.17 -0.04 0.89 0.82 1utfK1 THR 25 H 0.22 0.43 0.29 -0.55 8.28 8.67 1utfK1 THR 25 HA 0.27 0.29 0.49 -0.75 4.39 4.70 1utfK1 THR 25 HB 0.12 0.16 0.05 -0.04 4.32 4.61 1utfK1 THR 25 HG23 0.22 0.01 -0.08 -0.04 1.22 1.33 1utfK1 ARG 26 H 0.10 0.31 0.05 -0.55 8.46 8.37 1utfK1 ARG 26 HA 0.05 0.03 0.66 -0.75 4.34 4.33 1utfK1 ARG 26 HB2 0.04 -0.07 -0.17 -0.04 1.90 1.66 1utfK1 ARG 26 HB3 -0.02 0.12 0.07 -0.04 1.80 1.93 1utfK1 ARG 26 HG2 -0.01 -0.05 -0.16 -0.04 1.67 1.41 1utfK1 ARG 26 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 1utfK1 ARG 26 HD2 -0.05 0.14 0.07 -0.04 3.22 3.34 1utfK1 ARG 26 HD3 -0.02 -0.09 -0.01 -0.04 3.22 3.06 1utfK1 GLY 27 H 0.02 0.12 0.14 -0.55 8.43 8.16 1utfK1 GLY 27 HA2 0.01 -0.01 0.29 -0.51 4.01 3.78 1utfK1 GLY 27 HA3 0.01 0.15 0.86 -0.51 4.01 4.53 1utfK1 ALA 28 H 0.01 0.11 0.14 -0.55 8.40 8.11 1utfK1 ALA 28 HA 0.01 0.08 0.41 -0.75 4.34 4.09 1utfK1 ALA 28 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1utfK1 ASP 29 H 0.03 0.03 -0.24 -0.55 8.40 7.66 1utfK1 ASP 29 HA 0.02 0.10 0.71 -0.75 4.63 4.71 1utfK1 ASP 29 HB2 0.03 -0.06 0.01 -0.04 2.71 2.65 1utfK1 ASP 29 HB3 0.04 0.03 -0.12 -0.04 2.70 2.61 1utfK1 THR 30 H 0.03 0.15 0.04 -0.55 8.28 7.95 1utfK1 THR 30 HA 0.08 0.32 0.93 -0.75 4.39 4.97 1utfK1 THR 30 HB 0.04 -0.05 0.16 -0.04 4.32 4.42 1utfK1 THR 30 HG23 0.08 -0.00 -0.10 -0.04 1.22 1.16 1utfK1 ARG 31 H 0.11 0.22 0.06 -0.55 8.46 8.30 1utfK1 ARG 31 HA -0.00 0.18 0.83 -0.75 4.34 4.59 1utfK1 ARG 31 HB2 0.02 0.00 0.10 -0.04 1.90 1.98 1utfK1 ARG 31 HB3 0.02 -0.01 -0.18 -0.04 1.80 1.59 1utfK1 ARG 31 HG2 0.10 -0.05 -0.11 -0.04 1.67 1.56 1utfK1 ARG 31 HG3 0.13 0.17 -0.33 -0.04 1.67 1.59 1utfK1 ARG 31 HD2 0.05 0.02 -0.05 -0.04 3.22 3.20 1utfK1 ARG 31 HD3 0.05 -0.05 -0.10 -0.04 3.22 3.08 1utfK1 PHE 32 H 0.06 0.13 0.14 -0.55 8.34 8.11 1utfK1 PHE 32 HA -0.02 0.20 0.70 -0.75 4.62 4.74 1utfK1 PHE 32 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 1utfK1 PHE 32 HB3 -0.05 -0.01 -0.10 -0.04 3.06 2.86 1utfK1 PHE 32 HD2 -0.02 0.00 -0.22 -0.04 7.28 7.01 1utfK1 PHE 32 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.23 1utfK1 PHE 32 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.18 1utfK1 HIS 33 H -0.15 0.57 0.35 -0.55 8.41 8.63 1utfK1 HIS 33 HA 0.11 0.23 0.99 -0.75 4.63 5.20 1utfK1 HIS 33 HB2 0.07 -0.03 0.10 -0.04 3.26 3.36 1utfK1 HIS 33 HB3 0.10 0.01 -0.02 -0.04 3.20 3.24 1utfK1 HIS 33 HD2 0.11 0.00 -0.36 -0.04 6.97 6.68 1utfK1 HIS 33 HE1 0.04 -0.04 -0.12 -0.04 7.75 7.59 1utfK1 HIS 34 H -0.34 0.28 0.27 -0.55 8.41 8.07 1utfK1 HIS 34 HA -0.03 0.11 0.45 -0.75 4.63 4.41 1utfK1 HIS 34 HB2 0.10 0.16 -0.08 -0.04 3.26 3.40 1utfK1 HIS 34 HB3 -0.13 -0.07 -0.01 -0.04 3.20 2.95 1utfK1 HIS 34 HD2 -0.06 -0.04 -0.22 -0.04 6.97 6.61 1utfK1 HIS 34 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 1utfK1 SER 35 H -0.64 0.26 0.08 -0.55 8.46 7.62 1utfK1 SER 35 HA -0.29 0.28 0.85 -0.75 4.49 4.57 1utfK1 SER 35 HB2 -0.28 -0.01 -0.10 -0.04 3.95 3.53 1utfK1 SER 35 HB3 -0.21 -0.00 0.07 -0.04 3.93 3.75 1utfK1 GLU 36 H -0.12 0.70 0.22 -0.55 8.60 8.84 1utfK1 GLU 36 HA -0.05 0.11 0.82 -0.75 4.29 4.42 1utfK1 GLU 36 HB2 0.19 -0.00 0.05 -0.04 2.09 2.29 1utfK1 GLU 36 HB3 0.02 -0.04 0.12 -0.04 1.99 2.05 1utfK1 GLU 36 HG2 0.04 -0.02 -0.09 -0.04 2.34 2.23 1utfK1 GLU 36 HG3 0.02 0.10 -0.28 -0.04 2.34 2.14 1utfK1 LYS 37 H -0.04 0.17 0.17 -0.55 8.42 8.16 1utfK1 LYS 37 HA -0.04 0.39 0.89 -0.75 4.32 4.80 1utfK1 LYS 37 HB2 -0.04 0.00 0.02 -0.04 1.87 1.81 1utfK1 LYS 37 HB3 -0.02 -0.05 0.08 -0.04 1.79 1.76 1utfK1 LYS 37 HG2 -0.01 -0.09 -0.23 -0.04 1.46 1.08 1utfK1 LYS 37 HG3 -0.03 0.17 -0.14 -0.04 1.46 1.42 1utfK1 LYS 37 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.58 1utfK1 LYS 37 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 1utfK1 LYS 37 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1utfK1 LYS 37 HE3 -0.01 -0.11 -0.03 -0.04 2.99 2.80 1utfK1 LEU 38 H -0.02 0.77 0.26 -0.55 8.37 8.84 1utfK1 LEU 38 HA -0.00 0.14 0.92 -0.75 4.35 4.65 1utfK1 LEU 38 HB2 -0.00 -0.06 -0.00 -0.04 1.64 1.54 1utfK1 LEU 38 HB3 0.00 0.06 -0.02 -0.04 1.64 1.64 1utfK1 LEU 38 HG -0.01 0.04 -0.36 -0.04 1.64 1.26 1utfK1 LEU 38 HD13 -0.00 0.00 -0.20 -0.04 0.93 0.69 1utfK1 LEU 38 HD23 0.00 0.03 -0.27 -0.04 0.89 0.61 1utfK1 ASP 39 H -0.00 0.18 0.16 -0.55 8.40 8.19 1utfK1 ASP 39 HA -0.00 -0.04 0.98 -0.75 4.63 4.81 1utfK1 ASP 39 HB2 -0.00 0.05 0.11 -0.04 2.71 2.83 1utfK1 ASP 39 HB3 -0.00 0.04 0.11 -0.04 2.70 2.81 1utfK1 LYS 40 H 0.00 0.02 -0.08 -0.55 8.42 7.81 1utfK1 LYS 40 HA 0.01 0.08 -0.07 -0.75 4.32 3.59 1utfK1 LYS 40 HB2 0.00 -0.18 -0.20 -0.04 1.87 1.45 1utfK1 LYS 40 HB3 0.00 -0.00 -0.01 -0.04 1.79 1.74 1utfK1 LYS 40 HG2 0.00 0.07 -0.29 -0.04 1.46 1.20 1utfK1 LYS 40 HG3 0.00 -0.01 -0.55 -0.04 1.46 0.86 1utfK1 LYS 40 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.56 1utfK1 LYS 40 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.53 1utfK1 LYS 40 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1utfK1 LYS 40 HE3 -0.00 0.13 -0.02 -0.04 2.99 3.07 1utfK1 GLY 41 H 0.01 0.81 0.25 -0.55 8.43 8.95 1utfK1 GLY 41 HA2 0.01 0.01 0.37 -0.51 4.01 3.88 1utfK1 GLY 41 HA3 0.00 0.10 0.65 -0.51 4.01 4.25 1utfK1 GLU 42 H 0.01 0.47 -0.23 -0.55 8.60 8.31 1utfK1 GLU 42 HA 0.01 0.06 0.52 -0.75 4.29 4.12 1utfK1 GLU 42 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 1utfK1 GLU 42 HB3 0.00 0.02 0.04 -0.04 1.99 2.02 1utfK1 GLU 42 HG2 0.00 0.02 0.01 -0.04 2.34 2.34 1utfK1 GLU 42 HG3 0.00 0.11 -0.08 -0.04 2.34 2.34 1utfK1 VAL 43 H 0.01 0.19 0.23 -0.55 8.24 8.11 1utfK1 VAL 43 HA 0.02 0.34 1.18 -0.75 4.13 4.92 1utfK1 VAL 43 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 1utfK1 VAL 43 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 1utfK1 VAL 43 HG23 0.04 0.02 -0.12 -0.04 0.95 0.85 1utfK1 LEU 44 H 0.01 0.75 0.35 -0.55 8.37 8.94 1utfK1 LEU 44 HA -0.01 0.16 0.91 -0.75 4.35 4.66 1utfK1 LEU 44 HB2 -0.00 0.00 -0.06 -0.04 1.64 1.54 1utfK1 LEU 44 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.66 1utfK1 LEU 44 HG -0.02 0.01 -0.36 -0.04 1.64 1.24 1utfK1 LEU 44 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 1utfK1 LEU 44 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1utfK1 ILE 45 H -0.02 0.23 0.11 -0.55 8.25 8.02 1utfK1 ILE 45 HA 0.05 0.35 1.05 -0.75 4.18 4.88 1utfK1 ILE 45 HB -0.10 -0.02 0.14 -0.04 1.89 1.88 1utfK1 ILE 45 HG12 0.00 0.02 -0.07 -0.04 1.49 1.40 1utfK1 ILE 45 HG13 0.01 -0.09 -0.43 -0.04 1.21 0.66 1utfK1 ILE 45 HG23 -0.16 0.00 -0.14 -0.04 0.93 0.59 1utfK1 ILE 45 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.76 1utfK1 ALA 46 H 0.05 0.63 0.28 -0.55 8.40 8.81 1utfK1 ALA 46 HA -0.03 0.18 0.99 -0.75 4.34 4.73 1utfK1 ALA 46 HB3 -0.06 -0.00 -0.14 -0.04 1.41 1.16 1utfK1 GLN 47 H -0.02 0.11 0.14 -0.55 8.47 8.16 1utfK1 GLN 47 HA 0.04 0.15 0.94 -0.75 4.36 4.73 1utfK1 GLN 47 HB2 0.03 -0.12 -0.03 -0.04 2.15 1.99 1utfK1 GLN 47 HB3 0.09 0.25 0.03 -0.04 2.02 2.34 1utfK1 GLN 47 HG2 0.12 0.06 -0.16 -0.04 2.40 2.38 1utfK1 GLN 47 HG3 0.00 -0.10 -0.03 -0.04 2.39 2.22 1utfK1 GLN 47 HE21 0.04 0.27 -0.06 -0.04 6.97 7.18 1utfK1 GLN 47 HE22 0.10 0.18 -0.10 -0.04 7.69 7.83 1utfK1 PHE 48 H 0.13 0.51 0.21 -0.55 8.34 8.64 1utfK1 PHE 48 HA 0.05 0.12 0.77 -0.75 4.62 4.81 1utfK1 PHE 48 HB2 0.03 -0.06 0.12 -0.04 3.15 3.19 1utfK1 PHE 48 HB3 0.03 0.09 0.10 -0.04 3.06 3.24 1utfK1 PHE 48 HD2 0.02 0.06 -0.16 -0.04 7.28 7.15 1utfK1 PHE 48 HE2 -0.00 -0.10 -0.27 -0.04 7.38 6.98 1utfK1 PHE 48 HZ 0.00 -0.03 -0.10 -0.04 7.32 7.15 1utfK1 THR 49 H 0.20 0.62 0.29 -0.55 8.28 8.84 1utfK1 THR 49 HA 0.08 0.21 0.83 -0.75 4.39 4.76 1utfK1 THR 49 HB 0.08 -0.06 0.12 -0.04 4.32 4.42 1utfK1 THR 49 HG23 0.06 0.08 -0.39 -0.04 1.22 0.93 1utfK1 GLU 50 H 0.02 0.18 0.14 -0.55 8.60 8.39 1utfK1 GLU 50 HA -0.08 0.10 0.46 -0.75 4.29 4.01 1utfK1 GLU 50 HB2 -0.07 0.03 0.15 -0.04 2.09 2.16 1utfK1 GLU 50 HB3 -0.19 -0.03 0.09 -0.04 1.99 1.81 1utfK1 GLU 50 HG2 -0.51 0.03 -0.14 -0.04 2.34 1.67 1utfK1 GLU 50 HG3 -0.16 0.01 0.06 -0.04 2.34 2.21 1utfK1 HIS 51 H 0.05 0.00 -0.27 -0.55 8.41 7.65 1utfK1 HIS 51 HA -0.05 0.21 0.66 -0.75 4.63 4.70 1utfK1 HIS 51 HB2 -0.18 -0.01 0.01 -0.04 3.26 3.04 1utfK1 HIS 51 HB3 -0.45 0.03 0.03 -0.04 3.20 2.76 1utfK1 HIS 51 HD2 -0.09 0.04 -0.01 -0.04 6.97 6.86 1utfK1 HIS 51 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 1utfK1 THR 52 H 0.12 0.12 -0.20 -0.55 8.28 7.77 1utfK1 THR 52 HA 0.28 0.41 0.93 -0.75 4.39 5.25 1utfK1 THR 52 HB 0.16 -0.04 0.18 -0.04 4.32 4.58 1utfK1 THR 52 HG23 0.14 -0.01 -0.06 -0.04 1.22 1.24 1utfK1 SER 53 H 0.19 0.45 0.12 -0.55 8.46 8.67 1utfK1 SER 53 HA 0.22 0.18 0.97 -0.75 4.49 5.11 1utfK1 SER 53 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 1utfK1 SER 53 HB3 0.06 -0.00 -0.03 -0.04 3.93 3.92 1utfK1 ALA 54 H 0.24 0.26 0.11 -0.55 8.40 8.47 1utfK1 ALA 54 HA 0.37 0.08 0.36 -0.75 4.34 4.39 1utfK1 ALA 54 HB3 0.11 0.04 -0.03 -0.04 1.41 1.50 1utfK1 ILE 55 H 0.17 0.28 0.11 -0.55 8.25 8.25 1utfK1 ILE 55 HA -0.03 0.33 0.94 -0.75 4.18 4.67 1utfK1 ILE 55 HB -0.04 -0.03 -0.01 -0.04 1.89 1.77 1utfK1 ILE 55 HG12 -0.13 0.04 -0.22 -0.04 1.49 1.14 1utfK1 ILE 55 HG13 -0.14 -0.12 -0.50 -0.04 1.21 0.40 1utfK1 ILE 55 HG23 -0.08 -0.01 -0.26 -0.04 0.93 0.54 1utfK1 ILE 55 HD13 -0.51 0.02 -0.25 -0.04 0.88 0.10 1utfK1 LYS 56 H -0.09 0.65 0.29 -0.55 8.42 8.71 1utfK1 LYS 56 HA -0.00 0.15 0.89 -0.75 4.32 4.61 1utfK1 LYS 56 HB2 0.02 0.02 -0.06 -0.04 1.87 1.80 1utfK1 LYS 56 HB3 -0.12 -0.03 0.08 -0.04 1.79 1.67 1utfK1 LYS 56 HG2 -0.01 -0.01 -0.30 -0.04 1.46 1.10 1utfK1 LYS 56 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 1utfK1 LYS 56 HD2 0.12 0.02 -0.07 -0.04 1.69 1.71 1utfK1 LYS 56 HD3 0.14 -0.02 -0.10 -0.04 1.68 1.66 1utfK1 LYS 56 HE2 0.09 -0.03 -0.10 -0.04 2.99 2.92 1utfK1 LYS 56 HE3 0.06 0.01 -0.06 -0.04 2.99 2.97 1utfK1 VAL 57 H -0.02 0.20 0.11 -0.55 8.24 7.98 1utfK1 VAL 57 HA -0.06 0.36 1.19 -0.75 4.13 4.87 1utfK1 VAL 57 HB -0.02 -0.05 0.05 -0.04 2.12 2.06 1utfK1 VAL 57 HG13 -0.02 0.02 -0.27 -0.04 0.97 0.66 1utfK1 VAL 57 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.65 1utfK1 ARG 58 H -0.04 0.72 0.32 -0.55 8.46 8.91 1utfK1 ARG 58 HA -0.00 0.06 0.82 -0.75 4.34 4.47 1utfK1 ARG 58 HB2 -0.03 -0.01 0.14 -0.04 1.90 1.96 1utfK1 ARG 58 HB3 -0.00 0.01 -0.06 -0.04 1.80 1.71 1utfK1 ARG 58 HG2 0.01 0.01 -0.14 -0.04 1.67 1.52 1utfK1 ARG 58 HG3 -0.03 0.01 -0.18 -0.04 1.67 1.43 1utfK1 ARG 58 HD2 0.02 0.01 -0.07 -0.04 3.22 3.14 1utfK1 ARG 58 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.14 1utfK1 GLY 59 H 0.00 0.09 -0.01 -0.55 8.43 7.96 1utfK1 GLY 59 HA2 0.00 0.18 0.30 -0.51 4.01 3.98 1utfK1 GLY 59 HA3 -0.00 0.13 0.68 -0.51 4.01 4.31 1utfK1 LYS 60 H 0.01 0.14 0.02 -0.55 8.42 8.03 1utfK1 LYS 60 HA 0.02 0.31 0.42 -0.75 4.32 4.32 1utfK1 LYS 60 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 1utfK1 LYS 60 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.71 1utfK1 LYS 60 HG2 0.02 0.13 0.10 -0.04 1.46 1.67 1utfK1 LYS 60 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 1utfK1 LYS 60 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 1utfK1 LYS 60 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1utfK1 LYS 60 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1utfK1 LYS 60 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1utfK1 ALA 61 H 0.03 0.46 0.31 -0.55 8.40 8.65 1utfK1 ALA 61 HA 0.05 0.09 0.93 -0.75 4.34 4.66 1utfK1 ALA 61 HB3 0.02 -0.00 -0.29 -0.04 1.41 1.09 1utfK1 TYR 62 H 0.15 0.69 0.34 -0.55 8.29 8.92 1utfK1 TYR 62 HA 0.00 0.16 0.99 -0.75 4.56 4.96 1utfK1 TYR 62 HB2 0.00 -0.00 0.05 -0.04 3.06 3.07 1utfK1 TYR 62 HB3 0.00 0.00 0.19 -0.04 2.98 3.14 1utfK1 TYR 62 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.03 1utfK1 TYR 62 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 1utfK1 ILE 63 H -0.34 0.77 0.47 -0.55 8.25 8.59 1utfK1 ILE 63 HA -0.18 0.35 1.13 -0.75 4.18 4.72 1utfK1 ILE 63 HB -0.12 -0.01 0.10 -0.04 1.89 1.83 1utfK1 ILE 63 HG12 -0.05 0.03 -0.18 -0.04 1.49 1.25 1utfK1 ILE 63 HG13 -0.05 -0.09 -0.49 -0.04 1.21 0.54 1utfK1 ILE 63 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.66 1utfK1 ILE 63 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1utfK1 GLN 64 H -0.17 0.58 0.38 -0.55 8.47 8.72 1utfK1 GLN 64 HA -0.20 0.24 1.06 -0.75 4.36 4.71 1utfK1 GLN 64 HB2 -0.06 -0.08 0.16 -0.04 2.15 2.14 1utfK1 GLN 64 HB3 -0.07 0.07 0.02 -0.04 2.02 2.00 1utfK1 GLN 64 HG2 -0.13 0.02 -0.03 -0.04 2.40 2.23 1utfK1 GLN 64 HG3 -0.36 -0.05 -0.22 -0.04 2.39 1.73 1utfK1 GLN 64 HE21 0.16 0.00 -0.05 -0.04 6.97 7.03 1utfK1 GLN 64 HE22 0.25 -0.00 -0.05 -0.04 7.69 7.85 1utfK1 THR 65 H -0.10 0.72 0.30 -0.55 8.28 8.64 1utfK1 THR 65 HA -0.20 0.25 0.78 -0.75 4.39 4.47 1utfK1 THR 65 HB -0.14 -0.00 0.22 -0.04 4.32 4.36 1utfK1 THR 65 HG23 -0.05 0.03 -0.18 -0.04 1.22 0.99 1utfK1 ARG 66 H -0.29 0.20 0.20 -0.55 8.46 8.02 1utfK1 ARG 66 HA -0.17 0.10 0.45 -0.75 4.34 3.96 1utfK1 ARG 66 HB2 -0.29 0.01 0.19 -0.04 1.90 1.77 1utfK1 ARG 66 HB3 -0.60 -0.02 0.11 -0.04 1.80 1.26 1utfK1 ARG 66 HG2 -0.14 0.03 -0.01 -0.04 1.67 1.51 1utfK1 ARG 66 HG3 -0.13 0.01 0.10 -0.04 1.67 1.61 1utfK1 ARG 66 HD2 -0.19 -0.02 0.04 -0.04 3.22 3.01 1utfK1 ARG 66 HD3 -0.08 0.01 -0.01 -0.04 3.22 3.09 1utfK1 HIS 67 H -0.18 -0.02 -0.37 -0.55 8.41 7.30 1utfK1 HIS 67 HA -0.03 0.20 0.56 -0.75 4.63 4.61 1utfK1 HIS 67 HB2 -0.02 -0.01 -0.01 -0.04 3.26 3.18 1utfK1 HIS 67 HB3 -0.02 0.03 0.11 -0.04 3.20 3.27 1utfK1 HIS 67 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.90 1utfK1 HIS 67 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.66 1utfK1 GLY 68 H -0.02 0.34 -0.17 -0.55 8.43 8.03 1utfK1 GLY 68 HA2 0.00 0.03 0.25 -0.51 4.01 3.79 1utfK1 GLY 68 HA3 0.02 0.21 0.89 -0.51 4.01 4.61 1utfK1 VAL 69 H -0.00 0.16 0.22 -0.55 8.24 8.07 1utfK1 VAL 69 HA -0.15 0.34 1.25 -0.75 4.13 4.82 1utfK1 VAL 69 HB -0.20 0.03 0.16 -0.04 2.12 2.06 1utfK1 VAL 69 HG13 -0.02 -0.02 -0.02 -0.04 0.97 0.87 1utfK1 VAL 69 HG23 0.09 -0.02 -0.01 -0.04 0.95 0.97 1utfK1 ILE 70 H -0.20 0.61 0.42 -0.55 8.25 8.53 1utfK1 ILE 70 HA -0.00 0.07 0.57 -0.75 4.18 4.06 1utfK1 ILE 70 HB -0.02 0.11 -0.35 -0.04 1.89 1.59 1utfK1 ILE 70 HG12 0.00 0.07 0.02 -0.04 1.49 1.54 1utfK1 ILE 70 HG13 0.00 0.02 0.14 -0.04 1.21 1.33 1utfK1 ILE 70 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1utfK1 ILE 70 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.79 1utfK1 GLU 71 H 0.03 0.20 0.20 -0.55 8.60 8.48 1utfK1 GLU 71 HA 0.04 0.29 1.19 -0.75 4.29 5.05 1utfK1 GLU 71 HB2 0.06 -0.07 0.15 -0.04 2.09 2.19 1utfK1 GLU 71 HB3 0.06 0.12 0.01 -0.04 1.99 2.13 1utfK1 GLU 71 HG2 0.18 0.09 0.08 -0.04 2.34 2.65 1utfK1 GLU 71 HG3 0.22 -0.09 -0.08 -0.04 2.34 2.35 1utfK1 SER 72 H 0.01 0.35 0.24 -0.55 8.46 8.52 1utfK1 SER 72 HA 0.01 0.10 0.83 -0.75 4.49 4.67 1utfK1 SER 72 HB2 0.00 -0.03 0.10 -0.04 3.95 3.99 1utfK1 SER 72 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 1utfK1 GLU 73 H 0.01 0.07 0.14 -0.55 8.60 8.28 1utfK1 GLU 73 HA 0.01 0.11 0.42 -0.75 4.29 4.08 1utfK1 GLU 73 HB2 0.01 -0.00 0.15 -0.04 2.09 2.21 1utfK1 GLU 73 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 1utfK1 GLU 73 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.12 1utfK1 GLU 73 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.24 1utfK1 GLY 74 H 0.01 0.08 0.09 -0.55 8.43 8.06 1utfK1 GLY 74 HA2 0.01 0.12 0.45 -0.51 4.01 4.08 1utfK1 GLY 74 HA3 0.01 0.04 0.37 -0.51 4.01 3.92 1utfK1 LYS 75 H 0.01 0.16 0.09 -0.55 8.42 8.13 1utfK1 LYS 75 HA 0.01 0.06 0.19 -0.75 4.32 3.82 1utfK1 LYS 75 HB2 0.01 -0.03 -0.10 -0.04 1.87 1.71 1utfK1 LYS 75 HB3 0.01 0.21 0.01 -0.04 1.79 1.98 1utfK1 LYS 75 HG2 0.01 0.02 0.06 -0.04 1.46 1.50 1utfK1 LYS 75 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1utfK1 LYS 75 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 1utfK1 LYS 75 HD3 0.00 -0.03 -0.09 -0.04 1.68 1.52 1utfK1 LYS 75 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1utfK1 LYS 75 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94