============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 9 0.840 -16.282 -17.245 -6.521 -99.200 -91.000 TYR 11 0.840 -28.424 -14.729 -8.616 -99.200 -91.000 HIS 24 0.900 -11.170 5.360 -9.401 -99.200 -91.000 TYR 35 0.840 -10.369 3.502 1.983 -99.200 -91.000 HIS 40 0.900 0.158 -4.766 5.524 -99.200 -91.000 HIS 61 0.900 0.191 -6.271 -9.159 -99.200 -91.000 PHE 63 1.000 -9.687 -4.899 -4.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ufzA8 GLY 1 HA2 0.01 -0.05 0.14 -0.51 4.01 3.60 1ufzA8 GLY 1 HA3 0.00 -0.07 0.20 -0.51 4.01 3.63 1ufzA8 SER 2 H 0.00 0.13 0.14 -0.55 8.46 8.18 1ufzA8 SER 2 HA -0.01 0.26 0.95 -0.75 4.49 4.94 1ufzA8 SER 2 HB2 -0.02 0.02 0.05 -0.04 3.95 3.96 1ufzA8 SER 2 HB3 -0.01 0.06 -0.08 -0.04 3.93 3.86 1ufzA8 SER 3 H -0.01 0.23 0.16 -0.55 8.46 8.29 1ufzA8 SER 3 HA -0.00 0.18 1.00 -0.75 4.49 4.92 1ufzA8 SER 3 HB2 -0.00 0.02 -0.05 -0.04 3.95 3.87 1ufzA8 SER 3 HB3 -0.00 0.11 0.01 -0.04 3.93 4.01 1ufzA8 GLY 4 H 0.01 0.12 0.14 -0.55 8.43 8.15 1ufzA8 GLY 4 HA2 0.02 -0.16 0.34 -0.51 4.01 3.69 1ufzA8 GLY 4 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 1ufzA8 SER 5 H -0.00 -0.11 0.04 -0.55 8.46 7.85 1ufzA8 SER 5 HA -0.01 0.13 0.47 -0.75 4.49 4.32 1ufzA8 SER 5 HB2 -0.03 0.01 0.03 -0.04 3.95 3.92 1ufzA8 SER 5 HB3 -0.02 0.25 0.06 -0.04 3.93 4.18 1ufzA8 SER 6 H -0.04 -0.01 0.14 -0.55 8.46 8.01 1ufzA8 SER 6 HA -0.02 0.32 1.05 -0.75 4.49 5.09 1ufzA8 SER 6 HB2 -0.08 -0.07 0.13 -0.04 3.95 3.89 1ufzA8 SER 6 HB3 -0.04 0.06 0.01 -0.04 3.93 3.91 1ufzA8 GLY 7 H -0.03 0.06 0.02 -0.55 8.43 7.92 1ufzA8 GLY 7 HA2 0.04 0.02 0.41 -0.51 4.01 3.97 1ufzA8 GLY 7 HA3 0.04 0.18 0.46 -0.51 4.01 4.17 1ufzA8 GLU 8 H 0.09 0.14 0.13 -0.55 8.60 8.42 1ufzA8 GLU 8 HA 0.07 0.21 0.61 -0.75 4.29 4.43 1ufzA8 GLU 8 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 1ufzA8 GLU 8 HB3 0.07 -0.02 0.11 -0.04 1.99 2.11 1ufzA8 GLU 8 HG2 0.03 -0.01 -0.11 -0.04 2.34 2.20 1ufzA8 GLU 8 HG3 0.03 0.05 -0.06 -0.04 2.34 2.32 1ufzA8 TYR 9 H 0.30 0.09 0.08 -0.55 8.29 8.21 1ufzA8 TYR 9 HA 0.02 0.10 0.34 -0.75 4.56 4.26 1ufzA8 TYR 9 HB2 0.01 -0.09 0.13 -0.04 3.06 3.07 1ufzA8 TYR 9 HB3 0.01 0.12 -0.06 -0.04 2.98 3.01 1ufzA8 TYR 9 HD2 0.00 -0.04 0.05 -0.04 7.15 7.12 1ufzA8 TYR 9 HE2 -0.01 0.03 0.02 -0.04 6.85 6.86 1ufzA8 GLY 10 H 0.17 -0.01 -0.45 -0.55 8.43 7.60 1ufzA8 GLY 10 HA2 0.10 0.11 0.35 -0.51 4.01 4.06 1ufzA8 GLY 10 HA3 0.10 0.07 0.21 -0.51 4.01 3.88 1ufzA8 TYR 11 H 0.22 0.25 -0.08 -0.55 8.29 8.13 1ufzA8 TYR 11 HA 0.01 0.03 0.34 -0.75 4.56 4.18 1ufzA8 TYR 11 HB2 0.01 0.21 0.30 -0.04 3.06 3.53 1ufzA8 TYR 11 HB3 0.00 0.01 0.10 -0.04 2.98 3.05 1ufzA8 TYR 11 HD2 0.00 -0.02 -0.00 -0.04 7.15 7.09 1ufzA8 TYR 11 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 1ufzA8 GLU 12 H 0.10 0.59 -0.44 -0.55 8.60 8.31 1ufzA8 GLU 12 HA -0.04 0.05 0.54 -0.75 4.29 4.09 1ufzA8 GLU 12 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 1ufzA8 GLU 12 HB3 -0.06 0.04 0.03 -0.04 1.99 1.97 1ufzA8 GLU 12 HG2 -0.05 -0.00 0.02 -0.04 2.34 2.27 1ufzA8 GLU 12 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1ufzA8 ASP 13 H 0.03 0.83 0.21 -0.55 8.40 8.92 1ufzA8 ASP 13 HA -0.00 -0.08 0.33 -0.75 4.63 4.12 1ufzA8 ASP 13 HB2 0.07 0.05 0.17 -0.04 2.71 2.96 1ufzA8 ASP 13 HB3 0.04 0.03 0.08 -0.04 2.70 2.81 1ufzA8 LEU 14 H -0.02 0.35 -0.85 -0.55 8.37 7.31 1ufzA8 LEU 14 HA -0.02 -0.07 0.30 -0.75 4.35 3.81 1ufzA8 LEU 14 HB2 -0.06 -0.05 0.04 -0.04 1.64 1.52 1ufzA8 LEU 14 HB3 -0.14 0.15 0.08 -0.04 1.64 1.68 1ufzA8 LEU 14 HG -0.05 -0.01 0.05 -0.04 1.64 1.59 1ufzA8 LEU 14 HD13 -0.04 -0.04 -0.01 -0.04 0.93 0.80 1ufzA8 LEU 14 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.64 1ufzA8 ARG 15 H -0.05 0.65 -0.24 -0.55 8.46 8.27 1ufzA8 ARG 15 HA -0.05 -0.06 0.28 -0.75 4.34 3.76 1ufzA8 ARG 15 HB2 -0.03 -0.18 0.05 -0.04 1.90 1.70 1ufzA8 ARG 15 HB3 -0.05 0.01 0.12 -0.04 1.80 1.84 1ufzA8 ARG 15 HG2 -0.03 0.17 -0.08 -0.04 1.67 1.68 1ufzA8 ARG 15 HG3 -0.02 0.11 -0.28 -0.04 1.67 1.44 1ufzA8 ARG 15 HD2 -0.02 -0.10 -0.16 -0.04 3.22 2.90 1ufzA8 ARG 15 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.02 1ufzA8 GLU 16 H -0.02 0.07 0.03 -0.55 8.60 8.13 1ufzA8 GLU 16 HA -0.01 0.09 0.61 -0.75 4.29 4.23 1ufzA8 GLU 16 HB2 -0.01 -0.07 -0.00 -0.04 2.09 1.96 1ufzA8 GLU 16 HB3 -0.01 0.01 0.00 -0.04 1.99 1.96 1ufzA8 GLU 16 HG2 -0.01 -0.01 0.22 -0.04 2.34 2.50 1ufzA8 GLU 16 HG3 -0.01 0.36 -0.13 -0.04 2.34 2.51 1ufzA8 SER 17 H -0.00 0.14 0.05 -0.55 8.46 8.11 1ufzA8 SER 17 HA -0.00 -0.02 0.35 -0.75 4.49 4.06 1ufzA8 SER 17 HB2 0.00 0.05 -0.02 -0.04 3.95 3.94 1ufzA8 SER 17 HB3 0.01 -0.08 -0.06 -0.04 3.93 3.76 1ufzA8 SER 18 H 0.00 0.00 0.20 -0.55 8.46 8.12 1ufzA8 SER 18 HA -0.00 0.24 0.65 -0.75 4.49 4.63 1ufzA8 SER 18 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 1ufzA8 SER 18 HB3 -0.00 0.08 0.14 -0.04 3.93 4.11 1ufzA8 ASN 19 H 0.01 0.09 0.18 -0.55 8.53 8.26 1ufzA8 ASN 19 HA 0.00 0.30 0.64 -0.75 4.76 4.96 1ufzA8 ASN 19 HB2 0.01 -0.04 0.12 -0.04 2.88 2.92 1ufzA8 ASN 19 HB3 0.00 0.21 -0.07 -0.04 2.79 2.89 1ufzA8 ASN 19 HD21 0.00 0.14 -0.09 -0.04 7.03 7.05 1ufzA8 ASN 19 HD22 0.01 0.05 -0.01 -0.04 7.74 7.74 1ufzA8 SER 20 H 0.00 0.26 0.12 -0.55 8.46 8.30 1ufzA8 SER 20 HA 0.01 0.10 0.32 -0.75 4.49 4.17 1ufzA8 SER 20 HB2 -0.01 0.05 0.15 -0.04 3.95 4.11 1ufzA8 SER 20 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94 1ufzA8 LEU 21 H 0.02 0.08 -0.24 -0.55 8.37 7.69 1ufzA8 LEU 21 HA 0.10 0.09 0.34 -0.75 4.35 4.13 1ufzA8 LEU 21 HB2 0.02 -0.05 0.08 -0.04 1.64 1.65 1ufzA8 LEU 21 HB3 0.03 0.07 -0.01 -0.04 1.64 1.68 1ufzA8 LEU 21 HG 0.03 0.05 0.01 -0.04 1.64 1.68 1ufzA8 LEU 21 HD13 0.07 0.01 0.00 -0.04 0.93 0.97 1ufzA8 LEU 21 HD23 0.04 0.00 0.00 -0.04 0.89 0.89 1ufzA8 LEU 22 H 0.02 0.03 -0.10 -0.55 8.37 7.77 1ufzA8 LEU 22 HA 0.01 0.06 0.35 -0.75 4.35 4.02 1ufzA8 LEU 22 HB2 0.01 -0.03 0.19 -0.04 1.64 1.76 1ufzA8 LEU 22 HB3 0.01 -0.07 0.20 -0.04 1.64 1.74 1ufzA8 LEU 22 HG 0.01 0.07 -0.02 -0.04 1.64 1.66 1ufzA8 LEU 22 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 1ufzA8 LEU 22 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 1ufzA8 ASN 23 H 0.03 0.38 -0.18 -0.55 8.53 8.22 1ufzA8 ASN 23 HA 0.03 -0.05 0.32 -0.75 4.76 4.31 1ufzA8 ASN 23 HB2 0.02 -0.09 0.04 -0.04 2.88 2.82 1ufzA8 ASN 23 HB3 0.04 0.18 0.17 -0.04 2.79 3.13 1ufzA8 ASN 23 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.96 1ufzA8 ASN 23 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 1ufzA8 HIS 24 H 0.12 0.77 0.01 -0.55 8.41 8.77 1ufzA8 HIS 24 HA -0.01 -0.07 0.35 -0.75 4.63 4.14 1ufzA8 HIS 24 HB2 -0.01 -0.04 0.11 -0.04 3.26 3.28 1ufzA8 HIS 24 HB3 -0.01 0.08 0.22 -0.04 3.20 3.45 1ufzA8 HIS 24 HD2 -0.04 0.01 0.01 -0.04 6.97 6.90 1ufzA8 HIS 24 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.62 1ufzA8 GLN 25 H 0.03 0.43 -0.06 -0.55 8.47 8.33 1ufzA8 GLN 25 HA -0.13 -0.10 0.34 -0.75 4.36 3.71 1ufzA8 GLN 25 HB2 -0.01 0.21 0.18 -0.04 2.15 2.49 1ufzA8 GLN 25 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.01 1ufzA8 GLN 25 HG2 -0.09 -0.04 0.06 -0.04 2.40 2.28 1ufzA8 GLN 25 HG3 -0.04 -0.02 -0.00 -0.04 2.39 2.28 1ufzA8 GLN 25 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1ufzA8 GLN 25 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.61 1ufzA8 LEU 26 H 0.04 0.39 -0.49 -0.55 8.37 7.76 1ufzA8 LEU 26 HA 0.04 -0.05 0.37 -0.75 4.35 3.96 1ufzA8 LEU 26 HB2 0.05 0.19 -0.28 -0.04 1.64 1.56 1ufzA8 LEU 26 HB3 0.08 -0.21 0.17 -0.04 1.64 1.65 1ufzA8 LEU 26 HG 0.11 0.34 0.10 -0.04 1.64 2.14 1ufzA8 LEU 26 HD13 0.24 -0.04 -0.01 -0.04 0.93 1.07 1ufzA8 LEU 26 HD23 0.11 -0.06 0.09 -0.04 0.89 0.99 1ufzA8 SER 27 H 0.02 0.03 0.19 -0.55 8.46 8.16 1ufzA8 SER 27 HA 0.00 0.31 0.91 -0.75 4.49 4.96 1ufzA8 SER 27 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.98 1ufzA8 SER 27 HB3 -0.01 -0.11 0.03 -0.04 3.93 3.80 1ufzA8 GLU 28 H 0.01 0.20 0.15 -0.55 8.60 8.41 1ufzA8 GLU 28 HA 0.04 0.12 0.35 -0.75 4.29 4.04 1ufzA8 GLU 28 HB2 0.01 0.04 0.20 -0.04 2.09 2.30 1ufzA8 GLU 28 HB3 0.02 -0.03 0.12 -0.04 1.99 2.05 1ufzA8 GLU 28 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 1ufzA8 GLU 28 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 1ufzA8 ILE 29 H 0.00 0.11 -0.07 -0.55 8.25 7.74 1ufzA8 ILE 29 HA 0.01 0.08 0.33 -0.75 4.18 3.85 1ufzA8 ILE 29 HB -0.04 -0.09 0.09 -0.04 1.89 1.81 1ufzA8 ILE 29 HG12 -0.01 0.07 0.04 -0.04 1.49 1.55 1ufzA8 ILE 29 HG13 -0.00 -0.05 0.08 -0.04 1.21 1.20 1ufzA8 ILE 29 HG23 -0.04 0.02 -0.09 -0.04 0.93 0.78 1ufzA8 ILE 29 HD13 -0.02 0.01 0.03 -0.04 0.88 0.86 1ufzA8 ASP 30 H -0.03 0.01 -0.19 -0.55 8.40 7.64 1ufzA8 ASP 30 HA -0.18 0.03 0.33 -0.75 4.63 4.06 1ufzA8 ASP 30 HB2 0.03 0.07 0.25 -0.04 2.71 3.02 1ufzA8 ASP 30 HB3 0.08 0.05 0.05 -0.04 2.70 2.83 1ufzA8 GLN 31 H 0.07 0.76 -0.01 -0.55 8.47 8.75 1ufzA8 GLN 31 HA 0.06 -0.06 0.40 -0.75 4.36 4.00 1ufzA8 GLN 31 HB2 0.04 0.17 0.07 -0.04 2.15 2.39 1ufzA8 GLN 31 HB3 0.09 -0.03 0.05 -0.04 2.02 2.09 1ufzA8 GLN 31 HG2 -0.11 -0.08 0.07 -0.04 2.40 2.23 1ufzA8 GLN 31 HG3 -0.03 0.20 -0.01 -0.04 2.39 2.51 1ufzA8 GLN 31 HE21 -0.43 0.01 -0.00 -0.04 6.97 6.51 1ufzA8 GLN 31 HE22 -0.71 -0.03 -0.02 -0.04 7.69 6.89 1ufzA8 ALA 32 H 0.10 0.81 0.03 -0.55 8.40 8.79 1ufzA8 ALA 32 HA 0.20 -0.08 0.36 -0.75 4.34 4.07 1ufzA8 ALA 32 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 1ufzA8 ARG 33 H 0.13 0.63 -0.34 -0.55 8.46 8.32 1ufzA8 ARG 33 HA 0.12 -0.00 0.51 -0.75 4.34 4.21 1ufzA8 ARG 33 HB2 0.20 0.06 0.18 -0.04 1.90 2.30 1ufzA8 ARG 33 HB3 0.12 -0.09 0.06 -0.04 1.80 1.85 1ufzA8 ARG 33 HG2 0.03 0.11 0.02 -0.04 1.67 1.79 1ufzA8 ARG 33 HG3 -0.11 -0.15 -0.07 -0.04 1.67 1.30 1ufzA8 ARG 33 HD2 -0.09 -0.04 -0.04 -0.04 3.22 3.00 1ufzA8 ARG 33 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1ufzA8 LEU 34 H 0.36 0.55 0.18 -0.55 8.37 8.91 1ufzA8 LEU 34 HA -0.11 -0.05 0.45 -0.75 4.35 3.89 1ufzA8 LEU 34 HB2 -0.37 -0.02 0.10 -0.04 1.64 1.31 1ufzA8 LEU 34 HB3 -0.06 0.12 0.27 -0.04 1.64 1.93 1ufzA8 LEU 34 HG -0.22 -0.11 -0.11 -0.04 1.64 1.15 1ufzA8 LEU 34 HD13 -0.39 0.01 0.04 -0.04 0.93 0.55 1ufzA8 LEU 34 HD23 -0.38 -0.00 -0.03 -0.04 0.89 0.44 1ufzA8 TYR 35 H 0.05 0.70 0.06 -0.55 8.29 8.54 1ufzA8 TYR 35 HA 0.02 -0.07 0.40 -0.75 4.56 4.15 1ufzA8 TYR 35 HB2 0.04 0.18 0.05 -0.04 3.06 3.30 1ufzA8 TYR 35 HB3 0.03 0.00 -0.05 -0.04 2.98 2.92 1ufzA8 TYR 35 HD2 0.02 -0.04 -0.02 -0.04 7.15 7.07 1ufzA8 TYR 35 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 1ufzA8 SER 36 H 0.17 0.41 -0.65 -0.55 8.46 7.84 1ufzA8 SER 36 HA 0.10 -0.02 0.34 -0.75 4.49 4.17 1ufzA8 SER 36 HB2 0.11 0.21 0.29 -0.04 3.95 4.53 1ufzA8 SER 36 HB3 0.07 -0.07 0.01 -0.04 3.93 3.90 1ufzA8 CYS 37 H 0.08 0.79 -0.27 -0.55 8.50 8.56 1ufzA8 CYS 37 HA 0.05 0.06 0.64 -0.75 4.58 4.58 1ufzA8 CYS 37 HB2 0.01 -0.09 0.13 -0.04 2.97 2.98 1ufzA8 CYS 37 HB3 -0.01 0.29 0.24 -0.04 2.97 3.45 1ufzA8 LEU 38 H 0.10 0.31 -0.06 -0.55 8.37 8.18 1ufzA8 LEU 38 HA 0.07 -0.05 0.44 -0.75 4.35 4.05 1ufzA8 LEU 38 HB2 0.22 0.07 0.29 -0.04 1.64 2.18 1ufzA8 LEU 38 HB3 0.16 0.03 0.11 -0.04 1.64 1.89 1ufzA8 LEU 38 HG 0.11 0.00 0.02 -0.04 1.64 1.73 1ufzA8 LEU 38 HD13 0.08 0.01 0.03 -0.04 0.93 1.00 1ufzA8 LEU 38 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1ufzA8 ASP 39 H 0.11 0.45 0.08 -0.55 8.40 8.50 1ufzA8 ASP 39 HA 0.04 -0.00 0.26 -0.75 4.63 4.18 1ufzA8 ASP 39 HB2 0.06 0.06 0.08 -0.04 2.71 2.87 1ufzA8 ASP 39 HB3 0.07 0.07 -0.12 -0.04 2.70 2.67 1ufzA8 HIS 40 H 0.16 0.03 -1.29 -0.55 8.41 6.77 1ufzA8 HIS 40 HA 0.02 0.09 0.58 -0.75 4.63 4.57 1ufzA8 HIS 40 HB2 0.03 0.09 0.09 -0.04 3.26 3.43 1ufzA8 HIS 40 HB3 0.03 0.01 0.26 -0.04 3.20 3.45 1ufzA8 HIS 40 HD2 0.02 -0.06 -0.09 -0.04 6.97 6.80 1ufzA8 HIS 40 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.70 1ufzA8 MET 41 H 0.22 0.83 0.33 -0.55 8.47 9.31 1ufzA8 MET 41 HA 0.08 -0.01 0.41 -0.75 4.52 4.25 1ufzA8 MET 41 HB2 0.10 0.18 0.20 -0.04 2.15 2.60 1ufzA8 MET 41 HB3 0.05 -0.06 0.05 -0.04 2.03 2.04 1ufzA8 MET 41 HG2 0.05 -0.02 -0.01 -0.04 2.63 2.60 1ufzA8 MET 41 HG3 0.10 -0.01 0.07 -0.04 2.56 2.68 1ufzA8 MET 41 HE3 0.02 0.01 -0.07 -0.04 2.10 2.01 1ufzA8 ARG 42 H 0.05 0.55 0.07 -0.55 8.46 8.58 1ufzA8 ARG 42 HA 0.02 -0.09 0.36 -0.75 4.34 3.88 1ufzA8 ARG 42 HB2 0.05 -0.00 -0.20 -0.04 1.90 1.70 1ufzA8 ARG 42 HB3 0.02 0.07 -0.20 -0.04 1.80 1.64 1ufzA8 ARG 42 HG2 0.02 0.05 -0.03 -0.04 1.67 1.67 1ufzA8 ARG 42 HG3 0.04 -0.12 -0.09 -0.04 1.67 1.46 1ufzA8 ARG 42 HD2 0.02 0.00 -0.20 -0.04 3.22 2.99 1ufzA8 ARG 42 HD3 0.01 0.07 -0.28 -0.04 3.22 2.98 1ufzA8 GLU 43 H -0.01 0.35 -0.40 -0.55 8.60 7.99 1ufzA8 GLU 43 HA -0.02 -0.03 0.24 -0.75 4.29 3.73 1ufzA8 GLU 43 HB2 -0.05 0.41 0.24 -0.04 2.09 2.65 1ufzA8 GLU 43 HB3 -0.07 -0.06 0.00 -0.04 1.99 1.82 1ufzA8 GLU 43 HG2 -0.03 -0.06 0.07 -0.04 2.34 2.28 1ufzA8 GLU 43 HG3 -0.02 -0.04 0.08 -0.04 2.34 2.32 1ufzA8 VAL 44 H -0.04 0.41 -0.79 -0.55 8.24 7.27 1ufzA8 VAL 44 HA -0.04 0.09 0.76 -0.75 4.13 4.18 1ufzA8 VAL 44 HB -0.02 -0.08 0.31 -0.04 2.12 2.29 1ufzA8 VAL 44 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 1ufzA8 VAL 44 HG23 -0.17 -0.04 -0.10 -0.04 0.95 0.60 1ufzA8 LEU 45 H -0.00 0.36 0.23 -0.55 8.37 8.41 1ufzA8 LEU 45 HA -0.00 0.13 0.68 -0.75 4.35 4.40 1ufzA8 LEU 45 HB2 0.01 -0.03 -0.00 -0.04 1.64 1.58 1ufzA8 LEU 45 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 1ufzA8 LEU 45 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 1ufzA8 LEU 45 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 1ufzA8 LEU 45 HD23 0.01 0.01 -0.12 -0.04 0.89 0.76 1ufzA8 GLY 46 H 0.01 0.02 0.10 -0.55 8.43 8.02 1ufzA8 GLY 46 HA2 0.01 0.23 0.23 -0.51 4.01 3.97 1ufzA8 GLY 46 HA3 0.01 -0.23 0.30 -0.51 4.01 3.58 1ufzA8 ASP 47 H -0.00 0.20 -1.03 -0.55 8.40 7.02 1ufzA8 ASP 47 HA -0.00 -0.07 0.21 -0.75 4.63 4.02 1ufzA8 ASP 47 HB2 -0.01 0.26 -0.04 -0.04 2.71 2.88 1ufzA8 ASP 47 HB3 -0.00 -0.07 -0.08 -0.04 2.70 2.51 1ufzA8 ALA 48 H 0.00 0.72 -0.04 -0.55 8.40 8.53 1ufzA8 ALA 48 HA 0.00 0.14 0.92 -0.75 4.34 4.64 1ufzA8 ALA 48 HB3 0.00 -0.03 0.02 -0.04 1.41 1.36 1ufzA8 VAL 49 H 0.00 0.25 0.03 -0.55 8.24 7.97 1ufzA8 VAL 49 HA 0.00 0.07 0.45 -0.75 4.13 3.90 1ufzA8 VAL 49 HB 0.00 -0.06 0.01 -0.04 2.12 2.04 1ufzA8 VAL 49 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 1ufzA8 VAL 49 HG23 0.01 -0.04 -0.36 -0.04 0.95 0.51 1ufzA8 PRO 50 HA 0.01 0.29 0.45 -0.51 4.44 4.68 1ufzA8 PRO 50 HB2 0.01 -0.32 0.19 -0.04 2.28 2.11 1ufzA8 PRO 50 HB3 0.01 0.16 0.13 -0.04 2.02 2.28 1ufzA8 PRO 50 HG2 0.00 -0.22 0.04 -0.04 2.03 1.81 1ufzA8 PRO 50 HG3 0.00 0.14 0.08 -0.04 2.03 2.22 1ufzA8 PRO 50 HD2 0.00 0.03 0.10 -0.04 3.68 3.76 1ufzA8 PRO 50 HD3 0.00 0.26 0.19 -0.04 3.65 4.06 1ufzA8 ASP 51 H 0.02 0.11 0.17 -0.55 8.40 8.15 1ufzA8 ASP 51 HA 0.03 0.24 0.72 -0.75 4.63 4.86 1ufzA8 ASP 51 HB2 0.06 -0.01 -0.02 -0.04 2.71 2.69 1ufzA8 ASP 51 HB3 0.05 0.11 0.05 -0.04 2.70 2.87 1ufzA8 ASP 52 H 0.01 0.12 0.11 -0.55 8.40 8.10 1ufzA8 ASP 52 HA -0.01 0.09 0.37 -0.75 4.63 4.33 1ufzA8 ASP 52 HB2 0.00 -0.02 0.16 -0.04 2.71 2.81 1ufzA8 ASP 52 HB3 -0.01 0.09 -0.06 -0.04 2.70 2.69 1ufzA8 ILE 53 H -0.01 0.12 -0.17 -0.55 8.25 7.65 1ufzA8 ILE 53 HA -0.02 0.07 0.25 -0.75 4.18 3.73 1ufzA8 ILE 53 HB -0.00 -0.04 -0.05 -0.04 1.89 1.75 1ufzA8 ILE 53 HG12 -0.01 0.09 0.01 -0.04 1.49 1.54 1ufzA8 ILE 53 HG13 -0.01 0.04 0.02 -0.04 1.21 1.22 1ufzA8 ILE 53 HG23 -0.00 0.03 -0.23 -0.04 0.93 0.68 1ufzA8 ILE 53 HD13 -0.01 -0.04 0.01 -0.04 0.88 0.80 1ufzA8 LEU 54 H -0.01 0.09 -0.99 -0.55 8.37 6.91 1ufzA8 LEU 54 HA -0.01 0.09 0.52 -0.75 4.35 4.19 1ufzA8 LEU 54 HB2 0.01 0.12 0.13 -0.04 1.64 1.86 1ufzA8 LEU 54 HB3 0.01 -0.09 -0.03 -0.04 1.64 1.49 1ufzA8 LEU 54 HG 0.01 0.20 -0.13 -0.04 1.64 1.68 1ufzA8 LEU 54 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 1ufzA8 LEU 54 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.68 1ufzA8 THR 55 H -0.03 0.85 0.24 -0.55 8.28 8.80 1ufzA8 THR 55 HA -0.11 -0.06 0.37 -0.75 4.39 3.84 1ufzA8 THR 55 HB -0.04 -0.01 0.21 -0.04 4.32 4.43 1ufzA8 THR 55 HG23 -0.10 -0.01 -0.08 -0.04 1.22 0.99 1ufzA8 GLU 56 H -0.06 0.87 -0.27 -0.55 8.60 8.59 1ufzA8 GLU 56 HA -0.11 -0.01 0.30 -0.75 4.29 3.72 1ufzA8 GLU 56 HB2 -0.06 0.10 -0.05 -0.04 2.09 2.04 1ufzA8 GLU 56 HB3 -0.08 0.05 -0.13 -0.04 1.99 1.79 1ufzA8 GLU 56 HG2 -0.11 -0.02 -0.03 -0.04 2.34 2.15 1ufzA8 GLU 56 HG3 -0.07 -0.05 -0.09 -0.04 2.34 2.09 1ufzA8 ALA 57 H -0.07 0.40 -0.24 -0.55 8.40 7.95 1ufzA8 ALA 57 HA -0.15 0.04 0.36 -0.75 4.34 3.83 1ufzA8 ALA 57 HB3 -0.01 0.04 0.19 -0.04 1.41 1.58 1ufzA8 ILE 58 H -0.12 0.49 -0.25 -0.55 8.25 7.83 1ufzA8 ILE 58 HA -0.09 -0.14 0.34 -0.75 4.18 3.53 1ufzA8 ILE 58 HB -0.28 0.33 0.24 -0.04 1.89 2.13 1ufzA8 ILE 58 HG12 -0.10 -0.09 0.04 -0.04 1.49 1.30 1ufzA8 ILE 58 HG13 -0.08 0.03 -0.01 -0.04 1.21 1.11 1ufzA8 ILE 58 HG23 -0.66 -0.07 -0.02 -0.04 0.93 0.14 1ufzA8 ILE 58 HD13 -0.11 0.02 -0.10 -0.04 0.88 0.65 1ufzA8 LEU 59 H -0.21 0.57 -0.01 -0.55 8.37 8.17 1ufzA8 LEU 59 HA -0.13 -0.07 0.47 -0.75 4.35 3.87 1ufzA8 LEU 59 HB2 -0.13 0.11 0.06 -0.04 1.64 1.64 1ufzA8 LEU 59 HB3 -0.08 -0.02 0.11 -0.04 1.64 1.61 1ufzA8 LEU 59 HG -0.09 0.02 0.01 -0.04 1.64 1.54 1ufzA8 LEU 59 HD13 -0.40 -0.04 -0.03 -0.04 0.93 0.41 1ufzA8 LEU 59 HD23 -0.15 -0.00 -0.07 -0.04 0.89 0.63 1ufzA8 LYS 60 H -0.21 0.24 -0.87 -0.55 8.42 7.02 1ufzA8 LYS 60 HA -0.21 0.02 0.47 -0.75 4.32 3.85 1ufzA8 LYS 60 HB2 -0.26 0.07 0.04 -0.04 1.87 1.68 1ufzA8 LYS 60 HB3 -0.77 0.06 0.08 -0.04 1.79 1.12 1ufzA8 LYS 60 HG2 -0.25 -0.04 -0.02 -0.04 1.46 1.11 1ufzA8 LYS 60 HG3 -0.28 -0.01 0.09 -0.04 1.46 1.23 1ufzA8 LYS 60 HD2 -0.13 -0.02 -0.14 -0.04 1.69 1.36 1ufzA8 LYS 60 HD3 -0.09 -0.03 -0.04 -0.04 1.68 1.48 1ufzA8 LYS 60 HE2 -0.11 0.02 0.04 -0.04 2.99 2.89 1ufzA8 LYS 60 HE3 -0.12 0.02 -0.13 -0.04 2.99 2.71 1ufzA8 HIS 61 H -0.13 0.42 -0.34 -0.55 8.41 7.82 1ufzA8 HIS 61 HA 0.02 0.19 0.70 -0.75 4.63 4.78 1ufzA8 HIS 61 HB2 0.01 -0.13 0.01 -0.04 3.26 3.11 1ufzA8 HIS 61 HB3 0.02 -0.01 0.09 -0.04 3.20 3.25 1ufzA8 HIS 61 HD2 -0.01 -0.14 -0.29 -0.04 6.97 6.49 1ufzA8 HIS 61 HE1 -0.00 -0.00 -0.09 -0.04 7.75 7.62 1ufzA8 LYS 62 H 0.04 0.22 -0.26 -0.55 8.42 7.86 1ufzA8 LYS 62 HA 0.24 -0.07 0.34 -0.75 4.32 4.08 1ufzA8 LYS 62 HB2 0.11 -0.01 -0.23 -0.04 1.87 1.70 1ufzA8 LYS 62 HB3 0.15 0.03 0.17 -0.04 1.79 2.09 1ufzA8 LYS 62 HG2 0.11 0.04 0.04 -0.04 1.46 1.62 1ufzA8 LYS 62 HG3 0.09 -0.02 0.00 -0.04 1.46 1.49 1ufzA8 LYS 62 HD2 0.44 -0.03 -0.00 -0.04 1.69 2.06 1ufzA8 LYS 62 HD3 0.13 -0.03 -0.00 -0.04 1.68 1.73 1ufzA8 LYS 62 HE2 0.22 0.11 -0.15 -0.04 2.99 3.13 1ufzA8 LYS 62 HE3 -0.18 -0.07 -0.06 -0.04 2.99 2.64 1ufzA8 PHE 63 H -0.06 0.19 -0.21 -0.55 8.34 7.70 1ufzA8 PHE 63 HA 0.01 -0.16 0.32 -0.75 4.62 4.04 1ufzA8 PHE 63 HB2 0.01 0.24 -0.01 -0.04 3.15 3.35 1ufzA8 PHE 63 HB3 0.01 -0.03 0.05 -0.04 3.06 3.04 1ufzA8 PHE 63 HD2 0.00 -0.06 -0.29 -0.04 7.28 6.89 1ufzA8 PHE 63 HE2 -0.01 0.06 -0.03 -0.04 7.38 7.36 1ufzA8 PHE 63 HZ -0.02 -0.01 -0.10 -0.04 7.32 7.15 1ufzA8 ASP 64 H 0.07 0.02 -0.10 -0.55 8.40 7.84 1ufzA8 ASP 64 HA 0.07 0.16 0.60 -0.75 4.63 4.71 1ufzA8 ASP 64 HB2 0.12 0.59 -0.30 -0.04 2.71 3.08 1ufzA8 ASP 64 HB3 0.11 -0.18 0.17 -0.04 2.70 2.76 1ufzA8 VAL 65 H 0.03 0.28 0.07 -0.55 8.24 8.06 1ufzA8 VAL 65 HA 0.03 0.03 0.37 -0.75 4.13 3.81 1ufzA8 VAL 65 HB -0.07 0.01 0.15 -0.04 2.12 2.17 1ufzA8 VAL 65 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 1ufzA8 VAL 65 HG23 -0.03 0.02 0.11 -0.04 0.95 1.02 1ufzA8 GLN 66 H -0.01 0.14 -0.15 -0.55 8.47 7.92 1ufzA8 GLN 66 HA 0.01 0.06 0.32 -0.75 4.36 3.99 1ufzA8 GLN 66 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 1ufzA8 GLN 66 HB3 -0.01 0.08 -0.07 -0.04 2.02 1.98 1ufzA8 GLN 66 HG2 -0.00 -0.02 0.07 -0.04 2.40 2.40 1ufzA8 GLN 66 HG3 -0.00 0.03 0.04 -0.04 2.39 2.41 1ufzA8 GLN 66 HE21 0.01 -0.02 0.04 -0.04 6.97 6.96 1ufzA8 GLN 66 HE22 0.00 0.03 0.03 -0.04 7.69 7.71 1ufzA8 LYS 67 H 0.00 0.33 -0.49 -0.55 8.42 7.70 1ufzA8 LYS 67 HA -0.10 0.10 0.73 -0.75 4.32 4.30 1ufzA8 LYS 67 HB2 -0.15 -0.04 0.05 -0.04 1.87 1.69 1ufzA8 LYS 67 HB3 -0.16 0.07 0.12 -0.04 1.79 1.77 1ufzA8 LYS 67 HG2 -1.59 0.06 -0.06 -0.04 1.46 -0.18 1ufzA8 LYS 67 HG3 -0.63 -0.06 -0.05 -0.04 1.46 0.68 1ufzA8 LYS 67 HD2 -0.19 -0.02 -0.01 -0.04 1.69 1.44 1ufzA8 LYS 67 HD3 -0.20 -0.00 -0.01 -0.04 1.68 1.43 1ufzA8 LYS 67 HE2 -0.39 0.03 -0.03 -0.04 2.99 2.56 1ufzA8 LYS 67 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.77 1ufzA8 ALA 68 H 0.14 0.78 0.15 -0.55 8.40 8.92 1ufzA8 ALA 68 HA 0.26 0.07 0.28 -0.75 4.34 4.19 1ufzA8 ALA 68 HB3 0.06 -0.03 -0.27 -0.04 1.41 1.12 1ufzA8 LEU 69 H 0.05 1.16 -0.27 -0.55 8.37 8.77 1ufzA8 LEU 69 HA 0.05 0.00 0.52 -0.75 4.35 4.16 1ufzA8 LEU 69 HB2 0.05 0.20 -0.03 -0.04 1.64 1.82 1ufzA8 LEU 69 HB3 0.05 0.04 -0.05 -0.04 1.64 1.64 1ufzA8 LEU 69 HG 0.09 -0.08 -0.01 -0.04 1.64 1.60 1ufzA8 LEU 69 HD13 0.16 0.00 -0.07 -0.04 0.93 0.99 1ufzA8 LEU 69 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1ufzA8 SER 70 H 0.02 0.40 -0.03 -0.55 8.46 8.30 1ufzA8 SER 70 HA 0.01 -0.03 0.36 -0.75 4.49 4.08 1ufzA8 SER 70 HB2 -0.01 0.12 0.28 -0.04 3.95 4.29 1ufzA8 SER 70 HB3 -0.03 0.05 0.22 -0.04 3.93 4.12 1ufzA8 VAL 71 H 0.05 0.59 -0.63 -0.55 8.24 7.71 1ufzA8 VAL 71 HA 0.04 0.07 0.67 -0.75 4.13 4.15 1ufzA8 VAL 71 HB 0.22 0.04 0.05 -0.04 2.12 2.38 1ufzA8 VAL 71 HG13 0.10 -0.03 -0.08 -0.04 0.97 0.92 1ufzA8 VAL 71 HG23 0.09 -0.01 -0.14 -0.04 0.95 0.85 1ufzA8 VAL 72 H 0.06 0.87 0.19 -0.55 8.24 8.80 1ufzA8 VAL 72 HA 0.02 -0.04 0.40 -0.75 4.13 3.76 1ufzA8 VAL 72 HB 0.04 0.02 0.36 -0.04 2.12 2.49 1ufzA8 VAL 72 HG13 0.02 -0.04 -0.11 -0.04 0.97 0.79 1ufzA8 VAL 72 HG23 0.02 -0.08 0.07 -0.04 0.95 0.92 1ufzA8 LEU 73 H 0.03 1.06 -0.05 -0.55 8.37 8.86 1ufzA8 LEU 73 HA 0.01 -0.01 0.34 -0.75 4.35 3.94 1ufzA8 LEU 73 HB2 0.02 0.12 0.01 -0.04 1.64 1.75 1ufzA8 LEU 73 HB3 0.01 0.00 -0.06 -0.04 1.64 1.55 1ufzA8 LEU 73 HG 0.02 -0.06 -0.03 -0.04 1.64 1.53 1ufzA8 LEU 73 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1ufzA8 LEU 73 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1ufzA8 GLU 74 H 0.02 0.34 -0.17 -0.55 8.60 8.24 1ufzA8 GLU 74 HA 0.01 -0.01 0.34 -0.75 4.29 3.88 1ufzA8 GLU 74 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 1ufzA8 GLU 74 HB3 0.02 0.09 0.27 -0.04 1.99 2.33 1ufzA8 GLU 74 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.23 1ufzA8 GLU 74 HG3 0.01 -0.05 -0.15 -0.04 2.34 2.11 1ufzA8 GLN 75 H 0.02 0.89 -0.04 -0.55 8.47 8.79 1ufzA8 GLN 75 HA 0.01 -0.06 0.36 -0.75 4.36 3.91 1ufzA8 GLN 75 HB2 0.02 0.22 0.09 -0.04 2.15 2.43 1ufzA8 GLN 75 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1ufzA8 GLN 75 HG2 0.00 -0.03 -0.04 -0.04 2.40 2.30 1ufzA8 GLN 75 HG3 0.01 -0.03 0.05 -0.04 2.39 2.37 1ufzA8 GLN 75 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.91 1ufzA8 GLN 75 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1ufzA8 ASP 76 H 0.01 0.64 -0.10 -0.55 8.40 8.40 1ufzA8 ASP 76 HA 0.00 -0.11 0.29 -0.75 4.63 4.06 1ufzA8 ASP 76 HB2 0.01 0.04 0.15 -0.04 2.71 2.86 1ufzA8 ASP 76 HB3 0.01 0.14 0.06 -0.04 2.70 2.87 1ufzA8 GLY 77 H 0.01 0.38 -0.37 -0.55 8.43 7.90 1ufzA8 GLY 77 HA2 0.00 0.06 0.52 -0.51 4.01 4.08 1ufzA8 GLY 77 HA3 0.00 -0.16 0.30 -0.51 4.01 3.64 1ufzA8 SER 78 H 0.01 0.67 0.16 -0.55 8.46 8.75 1ufzA8 SER 78 HA 0.00 -0.11 0.33 -0.75 4.49 3.96 1ufzA8 SER 78 HB2 0.01 -0.07 0.05 -0.04 3.95 3.89 1ufzA8 SER 78 HB3 0.00 -0.08 0.16 -0.04 3.93 3.98 1ufzA8 GLY 79 H 0.00 0.28 -0.07 -0.55 8.43 8.10 1ufzA8 GLY 79 HA2 0.00 0.00 0.66 -0.51 4.01 4.16 1ufzA8 GLY 79 HA3 0.00 -0.14 0.32 -0.51 4.01 3.67 1ufzA8 PRO 80 HA 0.00 0.02 0.53 -0.51 4.44 4.47 1ufzA8 PRO 80 HB2 0.00 -0.05 0.12 -0.04 2.28 2.31 1ufzA8 PRO 80 HB3 0.00 -0.08 0.12 -0.04 2.02 2.02 1ufzA8 PRO 80 HG2 0.00 -0.02 0.16 -0.04 2.03 2.14 1ufzA8 PRO 80 HG3 0.00 -0.12 0.06 -0.04 2.03 1.93 1ufzA8 PRO 80 HD2 0.00 0.25 0.05 -0.04 3.68 3.94 1ufzA8 PRO 80 HD3 0.00 -0.08 0.14 -0.04 3.65 3.67 1ufzA8 SER 81 H 0.00 0.12 0.07 -0.55 8.46 8.11 1ufzA8 SER 81 HA 0.00 -0.05 0.37 -0.75 4.49 4.05 1ufzA8 SER 81 HB2 0.00 -0.15 0.04 -0.04 3.95 3.80 1ufzA8 SER 81 HB3 0.00 0.41 0.29 -0.04 3.93 4.59 1ufzA8 SER 82 H 0.00 0.08 0.07 -0.55 8.46 8.06 1ufzA8 SER 82 HA 0.00 -0.02 0.35 -0.75 4.49 4.07 1ufzA8 SER 82 HB2 0.00 0.31 0.07 -0.04 3.95 4.29 1ufzA8 SER 82 HB3 0.00 -0.11 0.13 -0.04 3.93 3.91 1ufzA8 GLY 83 H 0.00 0.09 0.06 -0.55 8.43 8.04 1ufzA8 GLY 83 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 1ufzA8 GLY 83 HA3 0.00 0.25 0.56 -0.51 4.01 4.31