============================================================================= 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 -3.209 5.498 64.379 -99.200 -91.000 PHE 28 1.000 -22.450 -4.998 62.506 -99.200 -91.000 HIS 29 0.900 -19.137 -0.224 69.258 -99.200 -91.000 HIS 30 0.900 -21.134 4.731 65.174 -99.200 -91.000 PHE 44 1.000 -8.580 -2.755 66.757 -99.200 -91.000 HIS 47 0.900 -17.305 1.064 75.782 -99.200 -91.000 TYR 58 0.840 -4.451 3.527 50.977 -99.200 -91.000 HIS 63 0.900 0.173 -5.745 62.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1utfB1 THR 5 HA 0.03 -0.04 0.18 -0.75 4.39 3.81 1utfB1 THR 5 HB 0.01 0.01 0.13 -0.04 4.32 4.43 1utfB1 THR 5 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 1utfB1 ASN 6 H 0.03 0.18 0.08 -0.55 8.53 8.28 1utfB1 ASN 6 HA 0.05 0.26 0.94 -0.75 4.76 5.26 1utfB1 ASN 6 HB2 0.03 -0.02 0.04 -0.04 2.88 2.89 1utfB1 ASN 6 HB3 0.04 -0.03 0.10 -0.04 2.79 2.85 1utfB1 ASN 6 HD21 0.04 -0.02 0.02 -0.04 7.03 7.03 1utfB1 ASN 6 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 1utfB1 SER 7 H 0.07 0.06 -0.14 -0.55 8.46 7.90 1utfB1 SER 7 HA 0.08 -0.02 0.44 -0.75 4.49 4.23 1utfB1 SER 7 HB2 0.12 0.08 0.09 -0.04 3.95 4.20 1utfB1 SER 7 HB3 0.16 -0.04 0.14 -0.04 3.93 4.15 1utfB1 ASP 8 H 0.10 0.04 0.18 -0.55 8.40 8.17 1utfB1 ASP 8 HA 0.04 0.10 0.60 -0.75 4.63 4.61 1utfB1 ASP 8 HB2 0.17 -0.04 0.12 -0.04 2.71 2.93 1utfB1 ASP 8 HB3 0.08 0.05 -0.08 -0.04 2.70 2.71 1utfB1 PHE 9 H -0.44 0.18 0.22 -0.55 8.34 7.74 1utfB1 PHE 9 HA -0.09 0.22 0.90 -0.75 4.62 4.89 1utfB1 PHE 9 HB2 -0.06 -0.02 -0.27 -0.04 3.15 2.76 1utfB1 PHE 9 HB3 -0.03 0.06 -0.30 -0.04 3.06 2.76 1utfB1 PHE 9 HD2 -0.02 0.09 -0.29 -0.04 7.28 7.01 1utfB1 PHE 9 HE2 -0.02 0.00 -0.10 -0.04 7.38 7.22 1utfB1 PHE 9 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.19 1utfB1 VAL 10 H 0.06 0.59 0.30 -0.55 8.24 8.63 1utfB1 VAL 10 HA -0.12 0.21 0.95 -0.75 4.13 4.42 1utfB1 VAL 10 HB -0.13 0.03 0.05 -0.04 2.12 2.03 1utfB1 VAL 10 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.62 1utfB1 VAL 10 HG23 -0.09 -0.02 -0.15 -0.04 0.95 0.65 1utfB1 VAL 11 H -0.03 0.68 0.38 -0.55 8.24 8.72 1utfB1 VAL 11 HA 0.07 0.25 1.10 -0.75 4.13 4.79 1utfB1 VAL 11 HB 0.01 -0.09 0.22 -0.04 2.12 2.22 1utfB1 VAL 11 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.86 1utfB1 VAL 11 HG23 0.20 0.01 -0.08 -0.04 0.95 1.04 1utfB1 ILE 12 H 0.01 0.69 0.33 -0.55 8.25 8.73 1utfB1 ILE 12 HA -0.02 0.31 1.06 -0.75 4.18 4.77 1utfB1 ILE 12 HB -0.01 -0.04 0.06 -0.04 1.89 1.86 1utfB1 ILE 12 HG12 -0.04 0.00 -0.19 -0.04 1.49 1.22 1utfB1 ILE 12 HG13 -0.04 -0.06 -0.83 -0.04 1.21 0.24 1utfB1 ILE 12 HG23 -0.01 -0.02 -0.29 -0.04 0.93 0.58 1utfB1 ILE 12 HD13 -0.05 0.00 -0.20 -0.04 0.88 0.60 1utfB1 LYS 13 H 0.06 0.73 0.32 -0.55 8.42 8.98 1utfB1 LYS 13 HA 0.05 0.30 1.03 -0.75 4.32 4.94 1utfB1 LYS 13 HB2 0.12 -0.02 -0.05 -0.04 1.87 1.88 1utfB1 LYS 13 HB3 0.21 -0.06 0.15 -0.04 1.79 2.05 1utfB1 LYS 13 HG2 0.05 0.03 -0.40 -0.04 1.46 1.10 1utfB1 LYS 13 HG3 0.04 0.13 -0.16 -0.04 1.46 1.43 1utfB1 LYS 13 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.63 1utfB1 LYS 13 HD3 0.03 -0.07 -0.07 -0.04 1.68 1.53 1utfB1 LYS 13 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1utfB1 LYS 13 HE3 0.01 0.11 -0.01 -0.04 2.99 3.07 1utfB1 ALA 14 H 0.02 0.65 0.18 -0.55 8.40 8.71 1utfB1 ALA 14 HA 0.02 0.08 0.62 -0.75 4.34 4.31 1utfB1 ALA 14 HB3 0.01 0.07 -0.03 -0.04 1.41 1.41 1utfB1 LEU 15 H 0.03 0.70 0.38 -0.55 8.37 8.92 1utfB1 LEU 15 HA 0.01 0.12 0.74 -0.75 4.35 4.47 1utfB1 LEU 15 HB2 0.03 -0.01 -0.19 -0.04 1.64 1.42 1utfB1 LEU 15 HB3 0.01 -0.02 0.09 -0.04 1.64 1.69 1utfB1 LEU 15 HG 0.07 0.03 -0.11 -0.04 1.64 1.59 1utfB1 LEU 15 HD13 0.07 -0.00 -0.18 -0.04 0.93 0.77 1utfB1 LEU 15 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 1utfB1 GLU 16 H 0.01 0.27 0.01 -0.55 8.60 8.35 1utfB1 GLU 16 HA 0.00 0.12 0.42 -0.75 4.29 4.08 1utfB1 GLU 16 HB2 0.00 -0.00 0.18 -0.04 2.09 2.23 1utfB1 GLU 16 HB3 0.00 0.13 0.06 -0.04 1.99 2.14 1utfB1 GLU 16 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 1utfB1 GLU 16 HG3 0.00 0.13 -0.26 -0.04 2.34 2.18 1utfB1 ASP 17 H 0.00 0.17 0.17 -0.55 8.40 8.19 1utfB1 ASP 17 HA -0.00 -0.04 0.85 -0.75 4.63 4.68 1utfB1 ASP 17 HB2 -0.00 0.03 0.15 -0.04 2.71 2.86 1utfB1 ASP 17 HB3 -0.00 0.07 0.06 -0.04 2.70 2.79 1utfB1 GLY 18 H -0.01 0.31 0.24 -0.55 8.43 8.43 1utfB1 GLY 18 HA2 -0.01 0.00 0.23 -0.51 4.01 3.72 1utfB1 GLY 18 HA3 -0.01 0.07 0.23 -0.51 4.01 3.79 1utfB1 VAL 19 H -0.01 0.30 -0.02 -0.55 8.24 7.95 1utfB1 VAL 19 HA -0.01 0.14 0.64 -0.75 4.13 4.15 1utfB1 VAL 19 HB -0.01 0.00 0.08 -0.04 2.12 2.15 1utfB1 VAL 19 HG13 -0.01 0.01 -0.33 -0.04 0.97 0.60 1utfB1 VAL 19 HG23 0.00 -0.03 -0.16 -0.04 0.95 0.72 1utfB1 ASN 20 H -0.04 0.66 0.31 -0.55 8.53 8.92 1utfB1 ASN 20 HA -0.07 0.26 0.93 -0.75 4.76 5.12 1utfB1 ASN 20 HB2 -0.07 -0.04 0.13 -0.04 2.88 2.86 1utfB1 ASN 20 HB3 -0.13 -0.04 -0.13 -0.04 2.79 2.46 1utfB1 ASN 20 HD21 -0.03 -0.02 -0.09 -0.04 7.03 6.85 1utfB1 ASN 20 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.59 1utfB1 VAL 21 H -0.09 0.72 0.19 -0.55 8.24 8.52 1utfB1 VAL 21 HA -0.09 0.21 0.89 -0.75 4.13 4.39 1utfB1 VAL 21 HB -0.05 -0.03 0.14 -0.04 2.12 2.14 1utfB1 VAL 21 HG13 -0.06 -0.00 -0.21 -0.04 0.97 0.65 1utfB1 VAL 21 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.68 1utfB1 ILE 22 H -0.15 0.67 0.27 -0.55 8.25 8.49 1utfB1 ILE 22 HA -0.33 0.24 0.94 -0.75 4.18 4.28 1utfB1 ILE 22 HB -0.36 -0.07 0.15 -0.04 1.89 1.58 1utfB1 ILE 22 HG12 -0.46 -0.03 -0.18 -0.04 1.49 0.77 1utfB1 ILE 22 HG13 -0.25 0.02 -0.36 -0.04 1.21 0.58 1utfB1 ILE 22 HG23 -1.36 0.00 -0.18 -0.04 0.93 -0.65 1utfB1 ILE 22 HD13 -0.38 -0.01 -0.11 -0.04 0.88 0.33 1utfB1 GLY 23 H -0.28 0.66 0.40 -0.55 8.43 8.66 1utfB1 GLY 23 HA2 -0.07 0.17 0.88 -0.51 4.01 4.48 1utfB1 GLY 23 HA3 -0.27 -0.01 0.38 -0.51 4.01 3.60 1utfB1 LEU 24 H 0.08 0.66 0.38 -0.55 8.37 8.94 1utfB1 LEU 24 HA 0.17 0.24 0.93 -0.75 4.35 4.94 1utfB1 LEU 24 HB2 0.13 -0.02 0.05 -0.04 1.64 1.76 1utfB1 LEU 24 HB3 0.15 0.06 -0.06 -0.04 1.64 1.75 1utfB1 LEU 24 HG 0.30 0.00 -0.24 -0.04 1.64 1.66 1utfB1 LEU 24 HD13 0.02 -0.04 -0.40 -0.04 0.93 0.47 1utfB1 LEU 24 HD23 0.13 -0.01 -0.18 -0.04 0.89 0.80 1utfB1 THR 25 H 0.22 0.46 0.29 -0.55 8.28 8.70 1utfB1 THR 25 HA 0.27 0.24 0.48 -0.75 4.39 4.62 1utfB1 THR 25 HB 0.11 0.18 0.02 -0.04 4.32 4.59 1utfB1 THR 25 HG23 0.22 0.03 -0.10 -0.04 1.22 1.32 1utfB1 ARG 26 H 0.09 0.40 0.11 -0.55 8.46 8.51 1utfB1 ARG 26 HA 0.05 0.01 0.62 -0.75 4.34 4.27 1utfB1 ARG 26 HB2 0.03 -0.06 -0.19 -0.04 1.90 1.64 1utfB1 ARG 26 HB3 -0.03 0.06 0.04 -0.04 1.80 1.83 1utfB1 ARG 26 HG2 -0.02 -0.06 -0.07 -0.04 1.67 1.48 1utfB1 ARG 26 HG3 0.00 -0.05 0.05 -0.04 1.67 1.63 1utfB1 ARG 26 HD2 -0.06 0.14 0.07 -0.04 3.22 3.34 1utfB1 ARG 26 HD3 -0.02 -0.08 -0.01 -0.04 3.22 3.07 1utfB1 GLY 27 H 0.02 0.15 0.16 -0.55 8.43 8.21 1utfB1 GLY 27 HA2 -0.00 -0.01 0.23 -0.51 4.01 3.72 1utfB1 GLY 27 HA3 0.01 0.13 0.74 -0.51 4.01 4.37 1utfB1 ALA 28 H 0.01 0.10 0.15 -0.55 8.40 8.11 1utfB1 ALA 28 HA 0.01 0.09 0.42 -0.75 4.34 4.10 1utfB1 ALA 28 HB3 0.00 -0.00 0.09 -0.04 1.41 1.45 1utfB1 ASP 29 H 0.02 0.03 -0.22 -0.55 8.40 7.68 1utfB1 ASP 29 HA 0.02 0.14 0.79 -0.75 4.63 4.82 1utfB1 ASP 29 HB2 0.02 -0.06 0.01 -0.04 2.71 2.64 1utfB1 ASP 29 HB3 0.04 0.03 -0.09 -0.04 2.70 2.63 1utfB1 THR 30 H 0.02 0.16 0.03 -0.55 8.28 7.95 1utfB1 THR 30 HA 0.07 0.31 0.87 -0.75 4.39 4.88 1utfB1 THR 30 HB 0.03 -0.05 0.15 -0.04 4.32 4.40 1utfB1 THR 30 HG23 0.07 -0.00 -0.12 -0.04 1.22 1.13 1utfB1 ARG 31 H 0.11 0.23 0.10 -0.55 8.46 8.35 1utfB1 ARG 31 HA -0.03 0.17 0.78 -0.75 4.34 4.51 1utfB1 ARG 31 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.95 1utfB1 ARG 31 HB3 0.01 0.00 -0.22 -0.04 1.80 1.55 1utfB1 ARG 31 HG2 0.09 -0.07 -0.14 -0.04 1.67 1.51 1utfB1 ARG 31 HG3 0.12 0.20 -0.32 -0.04 1.67 1.63 1utfB1 ARG 31 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 1utfB1 ARG 31 HD3 0.04 -0.04 -0.09 -0.04 3.22 3.08 1utfB1 PHE 32 H -0.01 0.13 0.14 -0.55 8.34 8.05 1utfB1 PHE 32 HA -0.04 0.22 0.76 -0.75 4.62 4.81 1utfB1 PHE 32 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 1utfB1 PHE 32 HB3 -0.05 -0.02 -0.10 -0.04 3.06 2.85 1utfB1 PHE 32 HD2 -0.02 0.00 -0.18 -0.04 7.28 7.04 1utfB1 PHE 32 HE2 -0.02 0.01 -0.10 -0.04 7.38 7.23 1utfB1 PHE 32 HZ -0.01 0.01 -0.08 -0.04 7.32 7.19 1utfB1 HIS 33 H -0.21 0.53 0.34 -0.55 8.41 8.52 1utfB1 HIS 33 HA 0.12 0.26 0.92 -0.75 4.63 5.19 1utfB1 HIS 33 HB2 0.09 -0.02 0.11 -0.04 3.26 3.39 1utfB1 HIS 33 HB3 0.11 0.01 -0.02 -0.04 3.20 3.26 1utfB1 HIS 33 HD2 0.12 -0.00 -0.38 -0.04 6.97 6.66 1utfB1 HIS 33 HE1 0.06 -0.03 -0.12 -0.04 7.75 7.61 1utfB1 HIS 34 H -0.36 0.25 0.26 -0.55 8.41 8.02 1utfB1 HIS 34 HA -0.03 0.11 0.38 -0.75 4.63 4.33 1utfB1 HIS 34 HB2 0.11 0.16 -0.06 -0.04 3.26 3.44 1utfB1 HIS 34 HB3 -0.11 -0.08 0.00 -0.04 3.20 2.98 1utfB1 HIS 34 HD2 -0.05 -0.04 -0.23 -0.04 6.97 6.60 1utfB1 HIS 34 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 1utfB1 SER 35 H -0.66 0.25 0.08 -0.55 8.46 7.59 1utfB1 SER 35 HA -0.36 0.24 0.85 -0.75 4.49 4.47 1utfB1 SER 35 HB2 -0.30 -0.01 -0.07 -0.04 3.95 3.53 1utfB1 SER 35 HB3 -0.24 -0.00 0.10 -0.04 3.93 3.74 1utfB1 GLU 36 H -0.17 0.86 0.23 -0.55 8.60 8.98 1utfB1 GLU 36 HA -0.05 0.12 0.93 -0.75 4.29 4.53 1utfB1 GLU 36 HB2 0.19 -0.01 0.04 -0.04 2.09 2.27 1utfB1 GLU 36 HB3 0.01 -0.03 0.15 -0.04 1.99 2.08 1utfB1 GLU 36 HG2 0.04 -0.03 -0.06 -0.04 2.34 2.25 1utfB1 GLU 36 HG3 0.02 0.06 -0.26 -0.04 2.34 2.12 1utfB1 LYS 37 H -0.05 0.17 0.11 -0.55 8.42 8.10 1utfB1 LYS 37 HA -0.05 0.38 0.89 -0.75 4.32 4.79 1utfB1 LYS 37 HB2 -0.04 -0.02 0.12 -0.04 1.87 1.89 1utfB1 LYS 37 HB3 -0.02 -0.05 -0.13 -0.04 1.79 1.55 1utfB1 LYS 37 HG2 -0.04 0.15 -0.14 -0.04 1.46 1.38 1utfB1 LYS 37 HG3 -0.06 -0.03 -0.10 -0.04 1.46 1.23 1utfB1 LYS 37 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1utfB1 LYS 37 HD3 -0.02 -0.05 -0.07 -0.04 1.68 1.51 1utfB1 LYS 37 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 1utfB1 LYS 37 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1utfB1 LEU 38 H -0.02 0.73 0.28 -0.55 8.37 8.81 1utfB1 LEU 38 HA -0.00 0.16 0.98 -0.75 4.35 4.73 1utfB1 LEU 38 HB2 -0.01 -0.07 0.01 -0.04 1.64 1.53 1utfB1 LEU 38 HB3 -0.00 0.05 -0.02 -0.04 1.64 1.63 1utfB1 LEU 38 HG -0.02 0.07 -0.28 -0.04 1.64 1.37 1utfB1 LEU 38 HD13 -0.00 0.00 -0.20 -0.04 0.93 0.69 1utfB1 LEU 38 HD23 -0.00 0.03 -0.30 -0.04 0.89 0.57 1utfB1 ASP 39 H -0.00 0.17 0.16 -0.55 8.40 8.19 1utfB1 ASP 39 HA -0.00 -0.06 0.95 -0.75 4.63 4.76 1utfB1 ASP 39 HB2 -0.00 0.06 0.09 -0.04 2.71 2.82 1utfB1 ASP 39 HB3 -0.00 0.00 0.13 -0.04 2.70 2.79 1utfB1 LYS 40 H 0.00 0.02 -0.03 -0.55 8.42 7.85 1utfB1 LYS 40 HA 0.01 0.11 -0.06 -0.75 4.32 3.62 1utfB1 LYS 40 HB2 0.00 -0.19 -0.18 -0.04 1.87 1.46 1utfB1 LYS 40 HB3 0.00 -0.01 0.02 -0.04 1.79 1.77 1utfB1 LYS 40 HG2 0.00 0.05 -0.35 -0.04 1.46 1.12 1utfB1 LYS 40 HG3 0.00 0.03 -0.33 -0.04 1.46 1.12 1utfB1 LYS 40 HD2 0.00 -0.07 -0.06 -0.04 1.69 1.52 1utfB1 LYS 40 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 1utfB1 LYS 40 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1utfB1 LYS 40 HE3 -0.00 0.21 -0.03 -0.04 2.99 3.12 1utfB1 GLY 41 H 0.01 0.69 0.24 -0.55 8.43 8.82 1utfB1 GLY 41 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 1utfB1 GLY 41 HA3 0.00 0.10 0.67 -0.51 4.01 4.28 1utfB1 GLU 42 H 0.01 0.46 -0.25 -0.55 8.60 8.27 1utfB1 GLU 42 HA 0.01 0.07 0.63 -0.75 4.29 4.24 1utfB1 GLU 42 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 1utfB1 GLU 42 HB3 0.00 0.04 0.04 -0.04 1.99 2.02 1utfB1 GLU 42 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 1utfB1 GLU 42 HG3 0.00 0.10 -0.08 -0.04 2.34 2.33 1utfB1 VAL 43 H 0.01 0.18 0.23 -0.55 8.24 8.11 1utfB1 VAL 43 HA 0.02 0.36 1.09 -0.75 4.13 4.84 1utfB1 VAL 43 HB 0.01 -0.04 0.11 -0.04 2.12 2.17 1utfB1 VAL 43 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 1utfB1 VAL 43 HG23 0.04 0.02 -0.12 -0.04 0.95 0.85 1utfB1 LEU 44 H 0.01 0.68 0.33 -0.55 8.37 8.85 1utfB1 LEU 44 HA -0.01 0.13 0.82 -0.75 4.35 4.54 1utfB1 LEU 44 HB2 -0.00 0.00 -0.07 -0.04 1.64 1.53 1utfB1 LEU 44 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 1utfB1 LEU 44 HG -0.01 0.00 -0.35 -0.04 1.64 1.24 1utfB1 LEU 44 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 1utfB1 LEU 44 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1utfB1 ILE 45 H -0.02 0.24 0.12 -0.55 8.25 8.04 1utfB1 ILE 45 HA 0.05 0.37 1.10 -0.75 4.18 4.94 1utfB1 ILE 45 HB -0.10 -0.01 0.15 -0.04 1.89 1.89 1utfB1 ILE 45 HG12 0.01 0.01 -0.07 -0.04 1.49 1.40 1utfB1 ILE 45 HG13 0.01 -0.08 -0.52 -0.04 1.21 0.58 1utfB1 ILE 45 HG23 -0.16 0.01 -0.15 -0.04 0.93 0.59 1utfB1 ILE 45 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.74 1utfB1 ALA 46 H 0.05 0.59 0.25 -0.55 8.40 8.74 1utfB1 ALA 46 HA -0.02 0.14 0.94 -0.75 4.34 4.64 1utfB1 ALA 46 HB3 -0.05 0.01 -0.12 -0.04 1.41 1.21 1utfB1 GLN 47 H -0.01 0.11 0.13 -0.55 8.47 8.16 1utfB1 GLN 47 HA 0.05 0.17 0.78 -0.75 4.36 4.61 1utfB1 GLN 47 HB2 0.03 -0.12 0.02 -0.04 2.15 2.04 1utfB1 GLN 47 HB3 0.08 0.25 -0.04 -0.04 2.02 2.27 1utfB1 GLN 47 HG2 0.15 0.13 -0.23 -0.04 2.40 2.42 1utfB1 GLN 47 HG3 0.03 -0.11 -0.10 -0.04 2.39 2.17 1utfB1 GLN 47 HE21 0.04 0.39 -0.09 -0.04 6.97 7.27 1utfB1 GLN 47 HE22 0.10 0.19 -0.15 -0.04 7.69 7.79 1utfB1 PHE 48 H 0.12 0.53 0.22 -0.55 8.34 8.66 1utfB1 PHE 48 HA 0.06 0.14 0.76 -0.75 4.62 4.82 1utfB1 PHE 48 HB2 0.03 -0.05 0.14 -0.04 3.15 3.23 1utfB1 PHE 48 HB3 0.03 0.06 0.08 -0.04 3.06 3.20 1utfB1 PHE 48 HD2 0.02 0.07 -0.15 -0.04 7.28 7.18 1utfB1 PHE 48 HE2 0.01 -0.11 -0.34 -0.04 7.38 6.90 1utfB1 PHE 48 HZ 0.01 -0.04 -0.10 -0.04 7.32 7.15 1utfB1 THR 49 H 0.22 0.64 0.29 -0.55 8.28 8.88 1utfB1 THR 49 HA 0.10 0.23 0.89 -0.75 4.39 4.85 1utfB1 THR 49 HB 0.09 -0.05 0.12 -0.04 4.32 4.44 1utfB1 THR 49 HG23 0.07 0.08 -0.34 -0.04 1.22 0.98 1utfB1 GLU 50 H 0.05 0.18 0.14 -0.55 8.60 8.43 1utfB1 GLU 50 HA -0.05 0.11 0.51 -0.75 4.29 4.10 1utfB1 GLU 50 HB2 -0.03 0.04 0.14 -0.04 2.09 2.20 1utfB1 GLU 50 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.02 1utfB1 GLU 50 HG2 -0.52 0.03 -0.24 -0.04 2.34 1.57 1utfB1 GLU 50 HG3 -0.15 0.01 0.06 -0.04 2.34 2.21 1utfB1 HIS 51 H 0.12 0.01 -0.27 -0.55 8.41 7.72 1utfB1 HIS 51 HA -0.05 0.23 0.74 -0.75 4.63 4.79 1utfB1 HIS 51 HB2 -0.17 -0.01 0.02 -0.04 3.26 3.06 1utfB1 HIS 51 HB3 -0.40 0.02 0.04 -0.04 3.20 2.81 1utfB1 HIS 51 HD2 -0.10 0.02 -0.00 -0.04 6.97 6.85 1utfB1 HIS 51 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 1utfB1 THR 52 H 0.13 0.12 -0.22 -0.55 8.28 7.76 1utfB1 THR 52 HA 0.29 0.38 0.90 -0.75 4.39 5.21 1utfB1 THR 52 HB 0.18 -0.06 0.19 -0.04 4.32 4.59 1utfB1 THR 52 HG23 0.17 -0.00 -0.05 -0.04 1.22 1.29 1utfB1 SER 53 H 0.19 0.41 0.14 -0.55 8.46 8.66 1utfB1 SER 53 HA 0.19 0.16 0.95 -0.75 4.49 5.03 1utfB1 SER 53 HB2 -0.02 -0.01 0.15 -0.04 3.95 4.02 1utfB1 SER 53 HB3 0.04 -0.00 0.02 -0.04 3.93 3.95 1utfB1 ALA 54 H 0.26 0.30 0.16 -0.55 8.40 8.57 1utfB1 ALA 54 HA 0.39 0.12 0.42 -0.75 4.34 4.51 1utfB1 ALA 54 HB3 0.11 0.03 -0.03 -0.04 1.41 1.48 1utfB1 ILE 55 H 0.19 0.29 0.10 -0.55 8.25 8.28 1utfB1 ILE 55 HA -0.00 0.34 1.01 -0.75 4.18 4.77 1utfB1 ILE 55 HB -0.05 -0.03 -0.00 -0.04 1.89 1.77 1utfB1 ILE 55 HG12 -0.13 0.01 -0.17 -0.04 1.49 1.15 1utfB1 ILE 55 HG13 -0.06 -0.03 -0.54 -0.04 1.21 0.54 1utfB1 ILE 55 HG23 -0.08 -0.01 -0.30 -0.04 0.93 0.51 1utfB1 ILE 55 HD13 -0.79 0.03 -0.27 -0.04 0.88 -0.19 1utfB1 LYS 56 H -0.06 0.56 0.26 -0.55 8.42 8.62 1utfB1 LYS 56 HA 0.00 0.15 0.90 -0.75 4.32 4.62 1utfB1 LYS 56 HB2 0.04 0.01 -0.07 -0.04 1.87 1.81 1utfB1 LYS 56 HB3 -0.06 -0.02 0.06 -0.04 1.79 1.73 1utfB1 LYS 56 HG2 -0.01 -0.01 -0.34 -0.04 1.46 1.06 1utfB1 LYS 56 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 1utfB1 LYS 56 HD2 0.11 0.01 -0.08 -0.04 1.69 1.68 1utfB1 LYS 56 HD3 0.11 -0.03 -0.10 -0.04 1.68 1.62 1utfB1 LYS 56 HE2 0.08 -0.02 -0.09 -0.04 2.99 2.92 1utfB1 LYS 56 HE3 0.06 0.03 -0.06 -0.04 2.99 2.97 1utfB1 VAL 57 H -0.01 0.22 0.12 -0.55 8.24 8.01 1utfB1 VAL 57 HA -0.05 0.33 1.11 -0.75 4.13 4.76 1utfB1 VAL 57 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 1utfB1 VAL 57 HG13 -0.02 0.01 -0.31 -0.04 0.97 0.61 1utfB1 VAL 57 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 1utfB1 ARG 58 H -0.04 0.72 0.31 -0.55 8.46 8.89 1utfB1 ARG 58 HA -0.01 0.15 0.88 -0.75 4.34 4.62 1utfB1 ARG 58 HB2 -0.04 0.03 0.15 -0.04 1.90 2.01 1utfB1 ARG 58 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.69 1utfB1 ARG 58 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 1utfB1 ARG 58 HG3 -0.01 -0.01 -0.22 -0.04 1.67 1.39 1utfB1 ARG 58 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.12 1utfB1 ARG 58 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.15 1utfB1 GLY 59 H 0.00 0.13 0.01 -0.55 8.43 8.03 1utfB1 GLY 59 HA2 0.00 -0.07 0.27 -0.51 4.01 3.69 1utfB1 GLY 59 HA3 -0.00 0.20 0.68 -0.51 4.01 4.37 1utfB1 LYS 60 H 0.01 0.11 -0.00 -0.55 8.42 7.98 1utfB1 LYS 60 HA 0.02 0.34 0.35 -0.75 4.32 4.28 1utfB1 LYS 60 HB2 0.01 -0.10 0.10 -0.04 1.87 1.85 1utfB1 LYS 60 HB3 0.01 -0.07 0.02 -0.04 1.79 1.71 1utfB1 LYS 60 HG2 0.03 -0.03 -0.15 -0.04 1.46 1.26 1utfB1 LYS 60 HG3 0.02 0.14 0.08 -0.04 1.46 1.66 1utfB1 LYS 60 HD2 0.01 -0.05 0.02 -0.04 1.69 1.62 1utfB1 LYS 60 HD3 0.01 0.09 -0.05 -0.04 1.68 1.69 1utfB1 LYS 60 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1utfB1 LYS 60 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1utfB1 ALA 61 H 0.03 0.52 0.32 -0.55 8.40 8.73 1utfB1 ALA 61 HA 0.05 0.09 0.91 -0.75 4.34 4.64 1utfB1 ALA 61 HB3 0.01 -0.00 -0.28 -0.04 1.41 1.10 1utfB1 TYR 62 H 0.15 0.72 0.36 -0.55 8.29 8.97 1utfB1 TYR 62 HA 0.00 0.18 1.05 -0.75 4.56 5.04 1utfB1 TYR 62 HB2 0.00 -0.01 0.05 -0.04 3.06 3.06 1utfB1 TYR 62 HB3 0.00 -0.00 0.18 -0.04 2.98 3.12 1utfB1 TYR 62 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.03 1utfB1 TYR 62 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 1utfB1 ILE 63 H -0.39 0.70 0.43 -0.55 8.25 8.44 1utfB1 ILE 63 HA -0.19 0.39 1.12 -0.75 4.18 4.75 1utfB1 ILE 63 HB -0.12 0.04 0.07 -0.04 1.89 1.84 1utfB1 ILE 63 HG12 -0.06 0.03 -0.19 -0.04 1.49 1.23 1utfB1 ILE 63 HG13 -0.05 -0.12 -0.58 -0.04 1.21 0.41 1utfB1 ILE 63 HG23 -0.08 -0.01 -0.20 -0.04 0.93 0.60 1utfB1 ILE 63 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 1utfB1 GLN 64 H -0.17 0.54 0.39 -0.55 8.47 8.69 1utfB1 GLN 64 HA -0.19 0.25 1.11 -0.75 4.36 4.77 1utfB1 GLN 64 HB2 -0.06 -0.08 0.14 -0.04 2.15 2.11 1utfB1 GLN 64 HB3 -0.07 0.07 0.05 -0.04 2.02 2.03 1utfB1 GLN 64 HG2 -0.16 0.02 -0.06 -0.04 2.40 2.16 1utfB1 GLN 64 HG3 -0.28 -0.04 -0.18 -0.04 2.39 1.84 1utfB1 GLN 64 HE21 0.14 -0.00 -0.05 -0.04 6.97 7.02 1utfB1 GLN 64 HE22 0.23 -0.00 -0.06 -0.04 7.69 7.81 1utfB1 THR 65 H -0.11 0.81 0.35 -0.55 8.28 8.78 1utfB1 THR 65 HA -0.21 0.23 0.78 -0.75 4.39 4.43 1utfB1 THR 65 HB -0.16 -0.00 0.20 -0.04 4.32 4.32 1utfB1 THR 65 HG23 -0.06 0.03 -0.21 -0.04 1.22 0.95 1utfB1 ARG 66 H -0.31 0.21 0.19 -0.55 8.46 7.99 1utfB1 ARG 66 HA -0.18 0.09 0.52 -0.75 4.34 4.02 1utfB1 ARG 66 HB2 -0.29 0.02 0.20 -0.04 1.90 1.78 1utfB1 ARG 66 HB3 -0.64 -0.01 0.11 -0.04 1.80 1.21 1utfB1 ARG 66 HG2 -0.14 0.02 -0.05 -0.04 1.67 1.46 1utfB1 ARG 66 HG3 -0.12 0.01 0.12 -0.04 1.67 1.64 1utfB1 ARG 66 HD2 -0.15 -0.01 0.02 -0.04 3.22 3.04 1utfB1 ARG 66 HD3 -0.04 0.01 0.02 -0.04 3.22 3.17 1utfB1 HIS 67 H -0.26 0.01 -0.38 -0.55 8.41 7.24 1utfB1 HIS 67 HA -0.02 0.20 0.53 -0.75 4.63 4.58 1utfB1 HIS 67 HB2 -0.02 0.01 -0.03 -0.04 3.26 3.17 1utfB1 HIS 67 HB3 -0.02 0.02 0.13 -0.04 3.20 3.30 1utfB1 HIS 67 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 1utfB1 HIS 67 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.67 1utfB1 GLY 68 H -0.04 0.44 -0.24 -0.55 8.43 8.04 1utfB1 GLY 68 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 1utfB1 GLY 68 HA3 0.02 0.20 0.97 -0.51 4.01 4.69 1utfB1 VAL 69 H -0.00 0.19 0.24 -0.55 8.24 8.12 1utfB1 VAL 69 HA -0.14 0.33 1.20 -0.75 4.13 4.77 1utfB1 VAL 69 HB -0.15 0.02 0.14 -0.04 2.12 2.10 1utfB1 VAL 69 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 1utfB1 VAL 69 HG23 0.09 -0.01 -0.02 -0.04 0.95 0.97 1utfB1 ILE 70 H -0.19 0.58 0.41 -0.55 8.25 8.49 1utfB1 ILE 70 HA 0.01 0.06 0.62 -0.75 4.18 4.11 1utfB1 ILE 70 HB -0.02 0.09 -0.36 -0.04 1.89 1.56 1utfB1 ILE 70 HG12 0.00 0.09 -0.02 -0.04 1.49 1.52 1utfB1 ILE 70 HG13 0.01 -0.00 0.15 -0.04 1.21 1.33 1utfB1 ILE 70 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1utfB1 ILE 70 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 1utfB1 GLU 71 H 0.03 0.21 0.21 -0.55 8.60 8.50 1utfB1 GLU 71 HA 0.05 0.31 1.25 -0.75 4.29 5.15 1utfB1 GLU 71 HB2 0.07 -0.07 0.14 -0.04 2.09 2.19 1utfB1 GLU 71 HB3 0.06 0.08 0.00 -0.04 1.99 2.09 1utfB1 GLU 71 HG2 0.17 0.12 0.02 -0.04 2.34 2.61 1utfB1 GLU 71 HG3 0.27 -0.08 -0.05 -0.04 2.34 2.44 1utfB1 SER 72 H 0.02 0.33 0.23 -0.55 8.46 8.49 1utfB1 SER 72 HA 0.01 0.11 0.83 -0.75 4.49 4.69 1utfB1 SER 72 HB2 0.00 0.08 0.05 -0.04 3.95 4.04 1utfB1 SER 72 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 1utfB1 GLU 73 H 0.01 0.23 0.15 -0.55 8.60 8.45 1utfB1 GLU 73 HA 0.02 0.09 0.83 -0.75 4.29 4.47 1utfB1 GLU 73 HB2 0.01 0.00 0.03 -0.04 2.09 2.09 1utfB1 GLU 73 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 1utfB1 GLU 73 HG2 0.02 0.10 -0.43 -0.04 2.34 1.99 1utfB1 GLU 73 HG3 0.02 0.03 -0.16 -0.04 2.34 2.18 1utfB1 GLY 74 H 0.01 0.13 0.05 -0.55 8.43 8.08 1utfB1 GLY 74 HA2 0.01 0.12 0.68 -0.51 4.01 4.30 1utfB1 GLY 74 HA3 0.01 -0.03 0.27 -0.51 4.01 3.75 1utfB1 LYS 75 H 0.01 0.13 0.06 -0.55 8.42 8.06 1utfB1 LYS 75 HA 0.01 0.16 0.29 -0.75 4.32 4.02 1utfB1 LYS 75 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 1utfB1 LYS 75 HB3 0.01 0.02 0.08 -0.04 1.79 1.85 1utfB1 LYS 75 HG2 0.01 0.02 0.04 -0.04 1.46 1.48 1utfB1 LYS 75 HG3 0.01 0.03 0.03 -0.04 1.46 1.48 1utfB1 LYS 75 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1utfB1 LYS 75 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1utfB1 LYS 75 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1utfB1 LYS 75 HE3 0.01 -0.04 0.02 -0.04 2.99 2.95