============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 16 1.000 0.524 12.944 -2.328 -99.200 -91.000 HIS 19 0.900 2.249 19.627 -2.781 -99.200 -91.000 PHE 26 1.000 0.509 8.216 -3.981 -99.200 -91.000 HIS 41 0.900 -7.749 9.779 7.529 -99.200 -91.000 TRP 43 1.040 -2.232 4.142 6.930 -99.200 -91.000 TRP6 43 1.020 -3.841 3.090 5.560 -99.200 -91.000 TRP 53 1.040 4.514 12.272 5.368 -99.200 -91.000 TRP6 53 1.020 2.410 13.323 5.552 -99.200 -91.000 PHE 54 1.000 0.996 6.106 1.381 -99.200 -91.000 PHE 58 1.000 -4.336 12.577 -1.971 -99.200 -91.000 TYR 69 0.840 -16.411 -16.336 -0.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuoA12 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 2yuoA12 GLY 1 HA3 0.00 -0.01 0.10 -0.51 4.01 3.60 2yuoA12 SER 2 H 0.00 0.10 0.09 -0.55 8.46 8.11 2yuoA12 SER 2 HA 0.01 0.16 0.81 -0.75 4.49 4.71 2yuoA12 SER 2 HB2 0.01 0.01 0.03 -0.04 3.95 3.95 2yuoA12 SER 2 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 2yuoA12 SER 3 H 0.01 0.23 0.08 -0.55 8.46 8.22 2yuoA12 SER 3 HA 0.00 0.13 0.82 -0.75 4.49 4.69 2yuoA12 SER 3 HB2 0.01 0.02 0.09 -0.04 3.95 4.02 2yuoA12 SER 3 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.84 2yuoA12 GLY 4 H 0.00 0.23 0.00 -0.55 8.43 8.12 2yuoA12 GLY 4 HA2 0.00 0.20 0.90 -0.51 4.01 4.61 2yuoA12 GLY 4 HA3 0.00 0.03 0.24 -0.51 4.01 3.78 2yuoA12 SER 5 H -0.00 0.22 0.03 -0.55 8.46 8.17 2yuoA12 SER 5 HA -0.00 0.06 0.62 -0.75 4.49 4.42 2yuoA12 SER 5 HB2 -0.00 0.02 0.16 -0.04 3.95 4.08 2yuoA12 SER 5 HB3 -0.01 0.04 0.02 -0.04 3.93 3.95 2yuoA12 SER 6 H -0.01 0.20 0.25 -0.55 8.46 8.35 2yuoA12 SER 6 HA -0.01 0.02 0.36 -0.75 4.49 4.10 2yuoA12 SER 6 HB2 -0.01 0.22 0.10 -0.04 3.95 4.22 2yuoA12 SER 6 HB3 -0.02 -0.02 0.21 -0.04 3.93 4.05 2yuoA12 GLY 7 H -0.01 0.11 -0.26 -0.55 8.43 7.72 2yuoA12 GLY 7 HA2 -0.03 0.24 0.82 -0.51 4.01 4.54 2yuoA12 GLY 7 HA3 -0.01 0.01 0.19 -0.51 4.01 3.68 2yuoA12 ARG 8 H -0.04 0.32 0.23 -0.55 8.46 8.42 2yuoA12 ARG 8 HA -0.03 0.21 0.94 -0.75 4.34 4.70 2yuoA12 ARG 8 HB2 -0.10 0.04 0.08 -0.04 1.90 1.88 2yuoA12 ARG 8 HB3 -0.07 -0.04 0.07 -0.04 1.80 1.72 2yuoA12 ARG 8 HG2 -0.06 0.01 0.06 -0.04 1.67 1.64 2yuoA12 ARG 8 HG3 -0.07 0.05 -0.18 -0.04 1.67 1.43 2yuoA12 ARG 8 HD2 -0.20 -0.03 -0.03 -0.04 3.22 2.91 2yuoA12 ARG 8 HD3 -0.11 -0.01 -0.03 -0.04 3.22 3.02 2yuoA12 ARG 9 H -0.01 0.26 0.22 -0.55 8.46 8.37 2yuoA12 ARG 9 HA 0.01 0.20 0.92 -0.75 4.34 4.72 2yuoA12 ARG 9 HB2 -0.00 -0.02 0.01 -0.04 1.90 1.84 2yuoA12 ARG 9 HB3 -0.00 0.03 -0.08 -0.04 1.80 1.71 2yuoA12 ARG 9 HG2 0.00 0.04 -0.07 -0.04 1.67 1.60 2yuoA12 ARG 9 HG3 -0.00 -0.06 -0.65 -0.04 1.67 0.92 2yuoA12 ARG 9 HD2 -0.00 -0.00 -0.13 -0.04 3.22 3.04 2yuoA12 ARG 9 HD3 -0.00 -0.01 -0.16 -0.04 3.22 3.01 2yuoA12 ALA 10 H 0.03 0.60 0.30 -0.55 8.40 8.78 2yuoA12 ALA 10 HA 0.04 0.23 1.02 -0.75 4.34 4.87 2yuoA12 ALA 10 HB3 0.12 -0.02 -0.18 -0.04 1.41 1.29 2yuoA12 LYS 11 H -0.00 0.76 0.33 -0.55 8.42 8.96 2yuoA12 LYS 11 HA -0.07 0.29 1.00 -0.75 4.32 4.78 2yuoA12 LYS 11 HB2 -0.02 0.00 -0.07 -0.04 1.87 1.75 2yuoA12 LYS 11 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 2yuoA12 LYS 11 HG2 -0.03 0.02 -0.17 -0.04 1.46 1.25 2yuoA12 LYS 11 HG3 -0.02 -0.01 -0.17 -0.04 1.46 1.22 2yuoA12 LYS 11 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 2yuoA12 LYS 11 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.55 2yuoA12 LYS 11 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.87 2yuoA12 LYS 11 HE3 -0.01 -0.05 -0.26 -0.04 2.99 2.63 2yuoA12 ALA 12 H -0.11 0.71 0.30 -0.55 8.40 8.75 2yuoA12 ALA 12 HA -0.14 0.04 0.56 -0.75 4.34 4.04 2yuoA12 ALA 12 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 2yuoA12 LEU 13 H 0.01 0.42 0.41 -0.55 8.37 8.66 2yuoA12 LEU 13 HA 0.00 0.04 0.53 -0.75 4.35 4.17 2yuoA12 LEU 13 HB2 -0.02 0.14 0.11 -0.04 1.64 1.83 2yuoA12 LEU 13 HB3 -0.02 -0.06 0.13 -0.04 1.64 1.66 2yuoA12 LEU 13 HG -0.02 -0.01 0.14 -0.04 1.64 1.71 2yuoA12 LEU 13 HD13 -0.04 0.04 -0.14 -0.04 0.93 0.74 2yuoA12 LEU 13 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.80 2yuoA12 LEU 14 H 0.13 0.17 -0.18 -0.55 8.37 7.94 2yuoA12 LEU 14 HA 0.06 0.11 0.58 -0.75 4.35 4.35 2yuoA12 LEU 14 HB2 0.06 -0.09 0.16 -0.04 1.64 1.73 2yuoA12 LEU 14 HB3 0.02 0.10 -0.20 -0.04 1.64 1.52 2yuoA12 LEU 14 HG 0.29 0.02 -0.41 -0.04 1.64 1.50 2yuoA12 LEU 14 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 2yuoA12 LEU 14 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 2yuoA12 ASP 15 H 0.09 0.15 0.13 -0.55 8.40 8.22 2yuoA12 ASP 15 HA 0.10 0.09 0.60 -0.75 4.63 4.66 2yuoA12 ASP 15 HB2 0.02 -0.10 0.14 -0.04 2.71 2.73 2yuoA12 ASP 15 HB3 0.03 0.01 0.16 -0.04 2.70 2.86 2yuoA12 PHE 16 H -0.18 0.71 0.20 -0.55 8.34 8.52 2yuoA12 PHE 16 HA -0.30 0.13 0.86 -0.75 4.62 4.56 2yuoA12 PHE 16 HB2 -0.54 0.05 -0.22 -0.04 3.15 2.40 2yuoA12 PHE 16 HB3 -2.38 -0.03 0.07 -0.04 3.06 0.68 2yuoA12 PHE 16 HD2 -0.92 0.11 0.03 -0.04 7.28 6.45 2yuoA12 PHE 16 HE2 -0.50 0.03 -0.08 -0.04 7.38 6.79 2yuoA12 PHE 16 HZ -0.50 -0.09 -0.05 -0.04 7.32 6.64 2yuoA12 GLU 17 H -0.64 0.20 0.00 -0.55 8.60 7.62 2yuoA12 GLU 17 HA -0.52 0.14 0.85 -0.75 4.29 4.01 2yuoA12 GLU 17 HB2 -0.33 0.09 0.02 -0.04 2.09 1.83 2yuoA12 GLU 17 HB3 -0.28 -0.01 -0.01 -0.04 1.99 1.65 2yuoA12 GLU 17 HG2 -0.47 -0.07 0.11 -0.04 2.34 1.87 2yuoA12 GLU 17 HG3 -0.53 0.04 0.07 -0.04 2.34 1.89 2yuoA12 ARG 18 H -0.78 0.15 -0.07 -0.55 8.46 7.21 2yuoA12 ARG 18 HA -0.91 -0.11 0.15 -0.75 4.34 2.72 2yuoA12 ARG 18 HB2 -0.22 -0.00 -0.36 -0.04 1.90 1.28 2yuoA12 ARG 18 HB3 -0.31 -0.07 -0.42 -0.04 1.80 0.95 2yuoA12 ARG 18 HG2 -0.24 -0.12 -0.05 -0.04 1.67 1.22 2yuoA12 ARG 18 HG3 -0.13 0.23 -0.26 -0.04 1.67 1.46 2yuoA12 ARG 18 HD2 -0.06 0.40 0.05 -0.04 3.22 3.57 2yuoA12 ARG 18 HD3 -0.13 -0.20 0.04 -0.04 3.22 2.88 2yuoA12 HIS 19 H -0.30 -0.03 0.16 -0.55 8.41 7.69 2yuoA12 HIS 19 HA -0.14 0.21 0.68 -0.75 4.63 4.63 2yuoA12 HIS 19 HB2 -0.05 -0.11 0.15 -0.04 3.26 3.21 2yuoA12 HIS 19 HB3 -0.03 -0.00 0.03 -0.04 3.20 3.14 2yuoA12 HIS 19 HD2 -0.04 -0.06 0.01 -0.04 6.97 6.84 2yuoA12 HIS 19 HE1 -0.08 -0.02 0.00 -0.04 7.75 7.61 2yuoA12 ASP 20 H 0.05 -0.07 0.07 -0.55 8.40 7.90 2yuoA12 ASP 20 HA 0.07 0.25 0.78 -0.75 4.63 4.98 2yuoA12 ASP 20 HB2 0.19 0.04 0.07 -0.04 2.71 2.97 2yuoA12 ASP 20 HB3 0.23 -0.19 0.04 -0.04 2.70 2.74 2yuoA12 ASP 21 H 0.08 0.12 0.15 -0.55 8.40 8.20 2yuoA12 ASP 21 HA 0.03 0.20 0.42 -0.75 4.63 4.53 2yuoA12 ASP 21 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 2yuoA12 ASP 21 HB3 0.07 -0.07 0.11 -0.04 2.70 2.76 2yuoA12 ASP 22 H 0.16 -0.05 -0.06 -0.55 8.40 7.91 2yuoA12 ASP 22 HA 0.18 0.18 0.48 -0.75 4.63 4.71 2yuoA12 ASP 22 HB2 0.47 -0.04 0.02 -0.04 2.71 3.12 2yuoA12 ASP 22 HB3 0.19 0.05 0.09 -0.04 2.70 2.99 2yuoA12 GLU 23 H 0.19 -0.14 -0.37 -0.55 8.60 7.73 2yuoA12 GLU 23 HA -0.64 0.13 0.38 -0.75 4.29 3.41 2yuoA12 GLU 23 HB2 -0.06 0.02 0.04 -0.04 2.09 2.04 2yuoA12 GLU 23 HB3 -0.20 0.03 -0.07 -0.04 1.99 1.71 2yuoA12 GLU 23 HG2 -0.98 0.08 0.00 -0.04 2.34 1.41 2yuoA12 GLU 23 HG3 0.13 -0.05 0.01 -0.04 2.34 2.39 2yuoA12 LEU 24 H -0.08 0.63 0.27 -0.55 8.37 8.64 2yuoA12 LEU 24 HA 0.06 0.16 0.75 -0.75 4.35 4.58 2yuoA12 LEU 24 HB2 0.23 -0.05 -0.16 -0.04 1.64 1.62 2yuoA12 LEU 24 HB3 0.40 -0.04 -0.10 -0.04 1.64 1.86 2yuoA12 LEU 24 HG 0.22 0.17 -0.31 -0.04 1.64 1.67 2yuoA12 LEU 24 HD13 0.11 -0.03 -0.11 -0.04 0.93 0.86 2yuoA12 LEU 24 HD23 0.22 -0.03 -0.24 -0.04 0.89 0.80 2yuoA12 GLY 25 H -0.02 0.20 0.12 -0.55 8.43 8.18 2yuoA12 GLY 25 HA2 -0.41 0.11 0.70 -0.51 4.01 3.90 2yuoA12 GLY 25 HA3 -0.27 -0.01 0.38 -0.51 4.01 3.60 2yuoA12 PHE 26 H -0.55 0.75 0.41 -0.55 8.34 8.39 2yuoA12 PHE 26 HA -0.04 0.07 0.42 -0.75 4.62 4.31 2yuoA12 PHE 26 HB2 -0.06 0.02 0.05 -0.04 3.15 3.13 2yuoA12 PHE 26 HB3 -0.09 0.13 -0.03 -0.04 3.06 3.02 2yuoA12 PHE 26 HD2 -0.08 0.13 -0.52 -0.04 7.28 6.77 2yuoA12 PHE 26 HE2 -0.21 0.05 -0.20 -0.04 7.38 6.97 2yuoA12 PHE 26 HZ -0.62 -0.03 -0.15 -0.04 7.32 6.48 2yuoA12 ARG 27 H 0.18 0.19 0.13 -0.55 8.46 8.39 2yuoA12 ARG 27 HA 0.06 0.06 0.96 -0.75 4.34 4.66 2yuoA12 ARG 27 HB2 0.04 0.02 0.00 -0.04 1.90 1.93 2yuoA12 ARG 27 HB3 0.03 0.06 0.02 -0.04 1.80 1.88 2yuoA12 ARG 27 HG2 -0.00 -0.05 -0.31 -0.04 1.67 1.27 2yuoA12 ARG 27 HG3 0.00 0.04 -0.06 -0.04 1.67 1.61 2yuoA12 ARG 27 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2yuoA12 ARG 27 HD3 -0.02 -0.03 0.07 -0.04 3.22 3.20 2yuoA12 LYS 28 H 0.06 0.02 -0.06 -0.55 8.42 7.90 2yuoA12 LYS 28 HA 0.09 0.14 0.01 -0.75 4.32 3.80 2yuoA12 LYS 28 HB2 0.05 -0.16 -0.07 -0.04 1.87 1.65 2yuoA12 LYS 28 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.77 2yuoA12 LYS 28 HG2 0.02 0.05 -0.28 -0.04 1.46 1.22 2yuoA12 LYS 28 HG3 0.03 0.19 -0.25 -0.04 1.46 1.39 2yuoA12 LYS 28 HD2 0.02 -0.07 0.03 -0.04 1.69 1.63 2yuoA12 LYS 28 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.57 2yuoA12 LYS 28 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2yuoA12 LYS 28 HE3 0.01 0.20 0.06 -0.04 2.99 3.22 2yuoA12 ASN 29 H 0.03 0.64 0.20 -0.55 8.53 8.85 2yuoA12 ASN 29 HA 0.00 0.02 0.33 -0.75 4.76 4.36 2yuoA12 ASN 29 HB2 0.01 0.19 0.00 -0.04 2.88 3.05 2yuoA12 ASN 29 HB3 0.00 -0.05 0.18 -0.04 2.79 2.88 2yuoA12 ASN 29 HD21 0.01 0.01 -0.06 -0.04 7.03 6.94 2yuoA12 ASN 29 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.64 2yuoA12 ASP 30 H -0.00 0.14 0.11 -0.55 8.40 8.09 2yuoA12 ASP 30 HA -0.00 0.18 0.95 -0.75 4.63 5.00 2yuoA12 ASP 30 HB2 0.04 0.14 0.12 -0.04 2.71 2.96 2yuoA12 ASP 30 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.64 2yuoA12 ILE 31 H -0.02 0.17 0.16 -0.55 8.25 8.01 2yuoA12 ILE 31 HA -0.05 0.26 0.83 -0.75 4.18 4.46 2yuoA12 ILE 31 HB -0.01 -0.02 0.12 -0.04 1.89 1.93 2yuoA12 ILE 31 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 2yuoA12 ILE 31 HG13 -0.01 0.01 -0.04 -0.04 1.21 1.13 2yuoA12 ILE 31 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.75 2yuoA12 ILE 31 HD13 -0.02 0.00 -0.20 -0.04 0.88 0.63 2yuoA12 ILE 32 H -0.07 0.71 0.34 -0.55 8.25 8.67 2yuoA12 ILE 32 HA -0.04 0.22 0.99 -0.75 4.18 4.59 2yuoA12 ILE 32 HB -0.21 -0.06 -0.02 -0.04 1.89 1.56 2yuoA12 ILE 32 HG12 -0.16 0.03 -0.20 -0.04 1.49 1.12 2yuoA12 ILE 32 HG13 -0.20 -0.05 -0.74 -0.04 1.21 0.18 2yuoA12 ILE 32 HG23 -0.04 0.02 -0.23 -0.04 0.93 0.64 2yuoA12 ILE 32 HD13 -0.90 -0.01 -0.22 -0.04 0.88 -0.28 2yuoA12 THR 33 H 0.02 0.44 0.27 -0.55 8.28 8.46 2yuoA12 THR 33 HA 0.02 0.19 0.80 -0.75 4.39 4.64 2yuoA12 THR 33 HB 0.03 0.01 0.19 -0.04 4.32 4.51 2yuoA12 THR 33 HG23 0.02 0.03 -0.11 -0.04 1.22 1.11 2yuoA12 ILE 34 H 0.02 0.72 0.22 -0.55 8.25 8.66 2yuoA12 ILE 34 HA 0.11 0.04 0.63 -0.75 4.18 4.20 2yuoA12 ILE 34 HB -0.06 -0.09 0.02 -0.04 1.89 1.72 2yuoA12 ILE 34 HG12 0.21 0.01 -0.24 -0.04 1.49 1.43 2yuoA12 ILE 34 HG13 0.06 -0.02 -0.24 -0.04 1.21 0.97 2yuoA12 ILE 34 HG23 -0.16 0.02 -0.27 -0.04 0.93 0.48 2yuoA12 ILE 34 HD13 -0.07 -0.00 -0.18 -0.04 0.88 0.59 2yuoA12 ILE 35 H 0.05 0.59 0.52 -0.55 8.25 8.87 2yuoA12 ILE 35 HA 0.00 0.12 0.76 -0.75 4.18 4.31 2yuoA12 ILE 35 HB 0.04 -0.00 0.12 -0.04 1.89 2.01 2yuoA12 ILE 35 HG12 0.07 -0.02 -0.22 -0.04 1.49 1.27 2yuoA12 ILE 35 HG13 0.05 0.04 -0.14 -0.04 1.21 1.11 2yuoA12 ILE 35 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 2yuoA12 ILE 35 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.69 2yuoA12 SER 36 H 0.01 0.47 0.30 -0.55 8.46 8.69 2yuoA12 SER 36 HA -0.05 0.18 0.81 -0.75 4.49 4.68 2yuoA12 SER 36 HB2 0.01 0.03 -0.17 -0.04 3.95 3.78 2yuoA12 SER 36 HB3 0.02 -0.07 0.01 -0.04 3.93 3.85 2yuoA12 GLN 37 H -0.10 0.25 0.03 -0.55 8.47 8.10 2yuoA12 GLN 37 HA 0.01 -0.03 0.95 -0.75 4.36 4.54 2yuoA12 GLN 37 HB2 -0.28 0.02 0.12 -0.04 2.15 1.97 2yuoA12 GLN 37 HB3 -0.45 0.16 -0.05 -0.04 2.02 1.64 2yuoA12 GLN 37 HG2 -1.19 -0.04 -0.12 -0.04 2.40 1.01 2yuoA12 GLN 37 HG3 -0.47 -0.03 -0.20 -0.04 2.39 1.64 2yuoA12 GLN 37 HE21 -3.06 -0.03 -0.12 -0.04 6.97 3.72 2yuoA12 GLN 37 HE22 -1.66 -0.01 -0.07 -0.04 7.69 5.91 2yuoA12 LYS 38 H 0.12 0.15 0.06 -0.55 8.42 8.19 2yuoA12 LYS 38 HA 0.04 0.03 0.35 -0.75 4.32 3.98 2yuoA12 LYS 38 HB2 0.09 0.03 0.14 -0.04 1.87 2.09 2yuoA12 LYS 38 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 2yuoA12 LYS 38 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 2yuoA12 LYS 38 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 2yuoA12 LYS 38 HD2 0.03 -0.05 -0.17 -0.04 1.69 1.46 2yuoA12 LYS 38 HD3 0.06 0.04 -0.06 -0.04 1.68 1.68 2yuoA12 LYS 38 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2yuoA12 LYS 38 HE3 0.03 0.01 -0.07 -0.04 2.99 2.93 2yuoA12 ASP 39 H 0.18 0.43 0.15 -0.55 8.40 8.62 2yuoA12 ASP 39 HA 0.11 0.26 0.87 -0.75 4.63 5.12 2yuoA12 ASP 39 HB2 0.04 0.07 0.06 -0.04 2.71 2.84 2yuoA12 ASP 39 HB3 0.09 -0.32 0.13 -0.04 2.70 2.55 2yuoA12 GLU 40 H 0.13 0.15 0.13 -0.55 8.60 8.47 2yuoA12 GLU 40 HA 0.46 0.16 0.34 -0.75 4.29 4.50 2yuoA12 GLU 40 HB2 0.14 0.04 0.11 -0.04 2.09 2.35 2yuoA12 GLU 40 HB3 0.11 -0.06 0.07 -0.04 1.99 2.07 2yuoA12 GLU 40 HG2 0.16 0.00 -0.01 -0.04 2.34 2.44 2yuoA12 GLU 40 HG3 0.30 0.01 -0.05 -0.04 2.34 2.55 2yuoA12 HIS 41 H 0.12 -0.09 -0.28 -0.55 8.41 7.62 2yuoA12 HIS 41 HA -0.50 0.23 0.86 -0.75 4.63 4.47 2yuoA12 HIS 41 HB2 -0.05 -0.04 0.08 -0.04 3.26 3.21 2yuoA12 HIS 41 HB3 -0.11 -0.03 -0.03 -0.04 3.20 2.99 2yuoA12 HIS 41 HD2 -0.06 0.04 -0.41 -0.04 6.97 6.50 2yuoA12 HIS 41 HE1 -0.03 0.04 -0.01 -0.04 7.75 7.70 2yuoA12 CYS 42 H 0.06 -0.06 -0.03 -0.55 8.50 7.92 2yuoA12 CYS 42 HA 0.06 0.15 0.59 -0.75 4.58 4.63 2yuoA12 CYS 42 HB2 0.09 -0.09 0.18 -0.04 2.97 3.12 2yuoA12 CYS 42 HB3 0.30 0.06 0.02 -0.04 2.97 3.30 2yuoA12 TRP 43 H -0.24 0.56 0.42 -0.55 7.97 8.16 2yuoA12 TRP 43 HA -0.12 0.08 1.04 -0.75 4.62 4.87 2yuoA12 TRP 43 HB2 -0.59 0.02 -0.00 -0.04 3.23 2.62 2yuoA12 TRP 43 HB3 -0.22 -0.01 -0.04 -0.04 3.23 2.91 2yuoA12 TRP 43 HD1 -0.03 0.20 -0.53 -0.04 7.22 6.82 2yuoA12 TRP 43 HE1 0.03 0.02 -0.13 -0.04 10.20 10.07 2yuoA12 TRP 43 HE3 0.07 -0.03 -0.13 -0.04 7.59 7.46 2yuoA12 TRP 43 HZ2 0.03 0.03 0.02 -0.04 7.44 7.48 2yuoA12 TRP 43 HZ3 0.04 -0.04 -0.12 -0.04 7.13 6.97 2yuoA12 TRP 43 HH2 0.01 -0.03 -0.03 -0.04 7.19 7.10 2yuoA12 VAL 44 H 0.05 0.51 0.31 -0.55 8.24 8.56 2yuoA12 VAL 44 HA 0.04 0.34 1.15 -0.75 4.13 4.91 2yuoA12 VAL 44 HB 0.06 0.01 0.33 -0.04 2.12 2.48 2yuoA12 VAL 44 HG13 0.12 0.03 -0.16 -0.04 0.97 0.91 2yuoA12 VAL 44 HG23 0.13 -0.07 -0.23 -0.04 0.95 0.74 2yuoA12 GLY 45 H 0.33 0.33 0.18 -0.55 8.43 8.73 2yuoA12 GLY 45 HA2 0.16 -0.07 1.19 -0.51 4.01 4.79 2yuoA12 GLY 45 HA3 0.38 -0.03 0.28 -0.51 4.01 4.13 2yuoA12 GLU 46 H 0.11 0.33 0.27 -0.55 8.60 8.76 2yuoA12 GLU 46 HA 0.09 0.36 0.98 -0.75 4.29 4.97 2yuoA12 GLU 46 HB2 0.06 -0.01 -0.20 -0.04 2.09 1.90 2yuoA12 GLU 46 HB3 0.05 -0.10 0.10 -0.04 1.99 2.00 2yuoA12 GLU 46 HG2 0.04 -0.12 -0.09 -0.04 2.34 2.13 2yuoA12 GLU 46 HG3 0.06 0.25 0.03 -0.04 2.34 2.63 2yuoA12 LEU 47 H 0.07 0.62 0.30 -0.55 8.37 8.81 2yuoA12 LEU 47 HA 0.03 0.09 0.73 -0.75 4.35 4.45 2yuoA12 LEU 47 HB2 0.02 -0.01 -0.21 -0.04 1.64 1.40 2yuoA12 LEU 47 HB3 0.06 0.08 -0.03 -0.04 1.64 1.71 2yuoA12 LEU 47 HG 0.02 -0.15 0.14 -0.04 1.64 1.61 2yuoA12 LEU 47 HD13 -0.01 -0.05 0.17 -0.04 0.93 1.00 2yuoA12 LEU 47 HD23 0.06 0.03 -0.01 -0.04 0.89 0.93 2yuoA12 ASN 48 H 0.02 0.20 0.19 -0.55 8.53 8.39 2yuoA12 ASN 48 HA 0.02 0.06 0.35 -0.75 4.76 4.43 2yuoA12 ASN 48 HB2 0.02 0.13 -0.23 -0.04 2.88 2.77 2yuoA12 ASN 48 HB3 0.01 0.03 0.22 -0.04 2.79 3.01 2yuoA12 ASN 48 HD21 0.01 -0.00 0.01 -0.04 7.03 7.00 2yuoA12 ASN 48 HD22 0.01 0.02 0.05 -0.04 7.74 7.77 2yuoA12 GLY 49 H 0.02 -0.01 -0.43 -0.55 8.43 7.47 2yuoA12 GLY 49 HA2 0.02 0.00 0.22 -0.51 4.01 3.75 2yuoA12 GLY 49 HA3 0.02 0.08 0.43 -0.51 4.01 4.03 2yuoA12 LEU 50 H 0.04 0.36 -0.24 -0.55 8.37 7.99 2yuoA12 LEU 50 HA 0.04 0.18 0.93 -0.75 4.35 4.76 2yuoA12 LEU 50 HB2 0.06 0.00 0.03 -0.04 1.64 1.69 2yuoA12 LEU 50 HB3 0.05 -0.02 0.05 -0.04 1.64 1.69 2yuoA12 LEU 50 HG 0.03 0.17 -0.29 -0.04 1.64 1.50 2yuoA12 LEU 50 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 2yuoA12 LEU 50 HD23 0.02 0.02 -0.05 -0.04 0.89 0.85 2yuoA12 ARG 51 H 0.07 0.22 0.11 -0.55 8.46 8.31 2yuoA12 ARG 51 HA 0.11 0.27 1.01 -0.75 4.34 4.98 2yuoA12 ARG 51 HB2 0.06 -0.04 -0.13 -0.04 1.90 1.75 2yuoA12 ARG 51 HB3 0.07 -0.04 0.16 -0.04 1.80 1.95 2yuoA12 ARG 51 HG2 0.10 0.10 0.04 -0.04 1.67 1.87 2yuoA12 ARG 51 HG3 0.07 -0.00 0.03 -0.04 1.67 1.73 2yuoA12 ARG 51 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 2yuoA12 ARG 51 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 2yuoA12 GLY 52 H 0.18 0.24 0.16 -0.55 8.43 8.46 2yuoA12 GLY 52 HA2 0.20 0.07 0.72 -0.51 4.01 4.49 2yuoA12 GLY 52 HA3 0.18 0.39 0.36 -0.51 4.01 4.43 2yuoA12 TRP 53 H 0.51 0.21 0.12 -0.55 7.97 8.25 2yuoA12 TRP 53 HA -0.04 0.35 0.88 -0.75 4.62 5.06 2yuoA12 TRP 53 HB2 -0.02 -0.05 0.03 -0.04 3.23 3.14 2yuoA12 TRP 53 HB3 0.02 0.00 0.01 -0.04 3.23 3.22 2yuoA12 TRP 53 HD1 0.07 0.08 -0.21 -0.04 7.22 7.12 2yuoA12 TRP 53 HE1 0.06 -0.11 -0.11 -0.04 10.20 10.01 2yuoA12 TRP 53 HE3 -0.02 -0.03 -0.12 -0.04 7.59 7.38 2yuoA12 TRP 53 HZ2 0.07 -0.01 -0.04 -0.04 7.44 7.42 2yuoA12 TRP 53 HZ3 0.01 -0.02 -0.10 -0.04 7.13 6.98 2yuoA12 TRP 53 HH2 0.05 0.02 -0.04 -0.04 7.19 7.18 2yuoA12 PHE 54 H -0.09 0.41 0.35 -0.55 8.34 8.45 2yuoA12 PHE 54 HA -0.73 0.03 0.48 -0.75 4.62 3.65 2yuoA12 PHE 54 HB2 -0.20 0.05 0.03 -0.04 3.15 2.99 2yuoA12 PHE 54 HB3 -0.06 0.14 -0.12 -0.04 3.06 2.98 2yuoA12 PHE 54 HD2 -0.03 0.04 -0.62 -0.04 7.28 6.64 2yuoA12 PHE 54 HE2 0.05 -0.05 -0.21 -0.04 7.38 7.13 2yuoA12 PHE 54 HZ 0.13 -0.02 -0.27 -0.04 7.32 7.13 2yuoA12 PRO 55 HA -0.06 0.06 0.44 -0.51 4.44 4.37 2yuoA12 PRO 55 HB2 0.17 -0.03 0.07 -0.04 2.28 2.44 2yuoA12 PRO 55 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2yuoA12 PRO 55 HG2 -0.94 0.04 0.12 -0.04 2.03 1.20 2yuoA12 PRO 55 HG3 -0.72 0.07 0.06 -0.04 2.03 1.40 2yuoA12 PRO 55 HD2 -0.82 0.19 0.18 -0.04 3.68 3.19 2yuoA12 PRO 55 HD3 -0.64 0.10 0.14 -0.04 3.65 3.20 2yuoA12 ALA 56 H -0.45 0.75 0.45 -0.55 8.40 8.60 2yuoA12 ALA 56 HA 0.03 0.01 0.30 -0.75 4.34 3.92 2yuoA12 ALA 56 HB3 -1.66 0.01 0.11 -0.04 1.41 -0.18 2yuoA12 LYS 57 H -0.34 0.01 -0.30 -0.55 8.42 7.23 2yuoA12 LYS 57 HA -0.23 0.09 0.33 -0.75 4.32 3.76 2yuoA12 LYS 57 HB2 -0.17 0.05 0.00 -0.04 1.87 1.71 2yuoA12 LYS 57 HB3 -0.35 -0.03 0.07 -0.04 1.79 1.44 2yuoA12 LYS 57 HG2 -0.04 -0.18 -0.09 -0.04 1.46 1.12 2yuoA12 LYS 57 HG3 0.12 0.09 -0.16 -0.04 1.46 1.47 2yuoA12 LYS 57 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 2yuoA12 LYS 57 HD3 0.12 -0.04 -0.03 -0.04 1.68 1.69 2yuoA12 LYS 57 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 2yuoA12 LYS 57 HE3 -0.06 0.03 -0.09 -0.04 2.99 2.83 2yuoA12 PHE 58 H 0.17 0.42 -0.54 -0.55 8.34 7.83 2yuoA12 PHE 58 HA -0.06 0.02 0.44 -0.75 4.62 4.28 2yuoA12 PHE 58 HB2 -0.12 0.28 0.09 -0.04 3.15 3.36 2yuoA12 PHE 58 HB3 0.06 -0.07 -0.12 -0.04 3.06 2.90 2yuoA12 PHE 58 HD2 -0.07 -0.02 -0.09 -0.04 7.28 7.05 2yuoA12 PHE 58 HE2 0.04 0.00 -0.03 -0.04 7.38 7.35 2yuoA12 PHE 58 HZ 0.08 -0.01 -0.02 -0.04 7.32 7.32 2yuoA12 VAL 59 H 0.03 0.30 -0.12 -0.55 8.24 7.90 2yuoA12 VAL 59 HA -0.04 -0.03 1.02 -0.75 4.13 4.32 2yuoA12 VAL 59 HB -0.15 0.01 -0.32 -0.04 2.12 1.61 2yuoA12 VAL 59 HG13 -0.61 -0.04 -0.26 -0.04 0.97 0.02 2yuoA12 VAL 59 HG23 0.11 -0.02 -0.25 -0.04 0.95 0.75 2yuoA12 GLU 60 H -0.01 0.54 0.31 -0.55 8.60 8.89 2yuoA12 GLU 60 HA 0.06 0.17 0.96 -0.75 4.29 4.72 2yuoA12 GLU 60 HB2 0.00 0.04 -0.06 -0.04 2.09 2.03 2yuoA12 GLU 60 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 2yuoA12 GLU 60 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 2yuoA12 GLU 60 HG3 0.04 0.23 -0.02 -0.04 2.34 2.55 2yuoA12 VAL 61 H 0.14 0.14 0.14 -0.55 8.24 8.11 2yuoA12 VAL 61 HA 0.11 0.06 0.50 -0.75 4.13 4.04 2yuoA12 VAL 61 HB 0.10 0.00 0.03 -0.04 2.12 2.21 2yuoA12 VAL 61 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 2yuoA12 VAL 61 HG23 0.31 0.00 -0.01 -0.04 0.95 1.21 2yuoA12 LEU 62 H 0.03 0.21 0.22 -0.55 8.37 8.28 2yuoA12 LEU 62 HA 0.02 0.12 0.85 -0.75 4.35 4.59 2yuoA12 LEU 62 HB2 0.01 0.00 0.07 -0.04 1.64 1.68 2yuoA12 LEU 62 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 2yuoA12 LEU 62 HG 0.02 -0.09 -0.16 -0.04 1.64 1.36 2yuoA12 LEU 62 HD13 -0.00 -0.04 -0.29 -0.04 0.93 0.56 2yuoA12 LEU 62 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 2yuoA12 ASP 63 H 0.01 0.20 0.12 -0.55 8.40 8.18 2yuoA12 ASP 63 HA -0.00 0.07 0.81 -0.75 4.63 4.76 2yuoA12 ASP 63 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 2yuoA12 ASP 63 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 2yuoA12 GLU 64 H -0.00 0.09 0.26 -0.55 8.60 8.40 2yuoA12 GLU 64 HA 0.01 0.26 0.91 -0.75 4.29 4.71 2yuoA12 GLU 64 HB2 -0.00 0.00 0.10 -0.04 2.09 2.14 2yuoA12 GLU 64 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 2yuoA12 GLU 64 HG2 -0.00 -0.04 -0.37 -0.04 2.34 1.89 2yuoA12 GLU 64 HG3 -0.00 0.03 -0.05 -0.04 2.34 2.28 2yuoA12 ARG 65 H -0.00 -0.03 0.19 -0.55 8.46 8.06 2yuoA12 ARG 65 HA 0.00 0.13 0.44 -0.75 4.34 4.16 2yuoA12 ARG 65 HB2 -0.00 0.04 0.11 -0.04 1.90 2.01 2yuoA12 ARG 65 HB3 -0.01 0.01 0.14 -0.04 1.80 1.90 2yuoA12 ARG 65 HG2 -0.01 0.04 0.03 -0.04 1.67 1.70 2yuoA12 ARG 65 HG3 -0.00 -0.20 0.11 -0.04 1.67 1.53 2yuoA12 ARG 65 HD2 0.00 0.02 -0.43 -0.04 3.22 2.78 2yuoA12 ARG 65 HD3 -0.00 0.03 -0.13 -0.04 3.22 3.07 2yuoA12 SER 66 H 0.01 -0.16 -0.78 -0.55 8.46 6.98 2yuoA12 SER 66 HA 0.02 0.00 0.25 -0.75 4.49 4.01 2yuoA12 SER 66 HB2 0.02 -0.11 -0.08 -0.04 3.95 3.73 2yuoA12 SER 66 HB3 0.04 0.17 -0.11 -0.04 3.93 3.99 2yuoA12 LYS 67 H 0.05 0.03 0.12 -0.55 8.42 8.07 2yuoA12 LYS 67 HA 0.02 0.26 0.85 -0.75 4.32 4.70 2yuoA12 LYS 67 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.90 2yuoA12 LYS 67 HB3 -0.01 0.02 0.01 -0.04 1.79 1.78 2yuoA12 LYS 67 HG2 0.03 -0.01 -0.42 -0.04 1.46 1.02 2yuoA12 LYS 67 HG3 -0.11 0.01 -0.09 -0.04 1.46 1.23 2yuoA12 LYS 67 HD2 0.02 0.01 0.02 -0.04 1.69 1.71 2yuoA12 LYS 67 HD3 0.11 -0.05 0.05 -0.04 1.68 1.74 2yuoA12 LYS 67 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.01 2yuoA12 LYS 67 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 2yuoA12 GLU 68 H 0.01 0.18 0.13 -0.55 8.60 8.37 2yuoA12 GLU 68 HA 0.13 0.17 0.94 -0.75 4.29 4.78 2yuoA12 GLU 68 HB2 0.04 0.05 -0.05 -0.04 2.09 2.09 2yuoA12 GLU 68 HB3 0.03 -0.03 0.09 -0.04 1.99 2.04 2yuoA12 GLU 68 HG2 0.06 0.14 -0.37 -0.04 2.34 2.14 2yuoA12 GLU 68 HG3 0.05 -0.01 0.01 -0.04 2.34 2.35 2yuoA12 TYR 69 H 0.32 0.16 0.10 -0.55 8.29 8.32 2yuoA12 TYR 69 HA -0.00 0.05 0.54 -0.75 4.56 4.40 2yuoA12 TYR 69 HB2 0.00 -0.00 0.08 -0.04 3.06 3.10 2yuoA12 TYR 69 HB3 0.00 0.08 -0.07 -0.04 2.98 2.95 2yuoA12 TYR 69 HD2 0.00 -0.00 -0.05 -0.04 7.15 7.05 2yuoA12 TYR 69 HE2 0.00 0.00 -0.04 -0.04 6.85 6.77 2yuoA12 SER 70 H 0.00 0.10 0.15 -0.55 8.46 8.16 2yuoA12 SER 70 HA 0.02 0.03 0.35 -0.75 4.49 4.14 2yuoA12 SER 70 HB2 0.02 -0.02 0.18 -0.04 3.95 4.09 2yuoA12 SER 70 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 2yuoA12 ILE 71 H 0.03 0.20 0.22 -0.55 8.25 8.16 2yuoA12 ILE 71 HA 0.03 0.08 0.75 -0.75 4.18 4.28 2yuoA12 ILE 71 HB 0.04 0.02 0.03 -0.04 1.89 1.93 2yuoA12 ILE 71 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.40 2yuoA12 ILE 71 HG13 0.08 0.04 -1.03 -0.04 1.21 0.26 2yuoA12 ILE 71 HG23 0.02 0.00 -0.23 -0.04 0.93 0.68 2yuoA12 ILE 71 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.79 2yuoA12 ALA 72 H 0.02 0.14 0.07 -0.55 8.40 8.08 2yuoA12 ALA 72 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2yuoA12 ALA 72 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 2yuoA12 SER 73 H 0.01 0.22 0.36 -0.55 8.46 8.51 2yuoA12 SER 73 HA 0.01 0.07 0.83 -0.75 4.49 4.65 2yuoA12 SER 73 HB2 0.01 0.05 0.04 -0.04 3.95 4.02 2yuoA12 SER 73 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 2yuoA12 GLY 74 H 0.00 0.13 0.09 -0.55 8.43 8.11 2yuoA12 GLY 74 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 2yuoA12 GLY 74 HA3 0.00 0.00 0.39 -0.51 4.01 3.89 2yuoA12 PRO 75 HA 0.00 0.04 0.45 -0.51 4.44 4.42 2yuoA12 PRO 75 HB2 0.00 0.08 -0.08 -0.04 2.28 2.24 2yuoA12 PRO 75 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2yuoA12 PRO 75 HG2 0.00 0.01 0.05 -0.04 2.03 2.06 2yuoA12 PRO 75 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 2yuoA12 PRO 75 HD2 0.00 0.02 0.20 -0.04 3.68 3.86 2yuoA12 PRO 75 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 2yuoA12 SER 76 H 0.00 0.14 0.16 -0.55 8.46 8.22 2yuoA12 SER 76 HA 0.00 0.18 0.86 -0.75 4.49 4.78 2yuoA12 SER 76 HB2 0.00 0.12 -0.00 -0.04 3.95 4.03 2yuoA12 SER 76 HB3 0.00 0.01 -0.01 -0.04 3.93 3.90 2yuoA12 SER 77 H 0.00 0.15 0.11 -0.55 8.46 8.18 2yuoA12 SER 77 HA 0.00 0.02 0.31 -0.75 4.49 4.07 2yuoA12 SER 77 HB2 0.00 -0.05 -0.10 -0.04 3.95 3.77 2yuoA12 SER 77 HB3 0.00 0.16 0.11 -0.04 3.93 4.16 2yuoA12 GLY 78 H 0.00 0.04 -0.36 -0.55 8.43 7.57 2yuoA12 GLY 78 HA2 0.00 0.19 0.24 -0.51 4.01 3.93 2yuoA12 GLY 78 HA3 0.00 0.04 0.03 -0.51 4.01 3.57