============================================================================= 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 -31.994 14.885 -17.281 -99.200 -91.000 TYR 11 0.840 -22.582 9.677 -13.066 -99.200 -91.000 HIS 24 0.900 -11.799 6.318 -8.269 -99.200 -91.000 TYR 35 0.840 -11.183 3.258 2.721 -99.200 -91.000 HIS 40 0.900 0.421 -4.583 5.282 -99.200 -91.000 HIS 61 0.900 0.363 -5.869 -8.755 -99.200 -91.000 PHE 63 1.000 -9.568 -4.725 -4.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ufzA2 GLY 1 HA2 0.00 -0.04 0.12 -0.51 4.01 3.58 1ufzA2 GLY 1 HA3 0.00 -0.08 0.21 -0.51 4.01 3.64 1ufzA2 SER 2 H 0.00 0.06 0.09 -0.55 8.46 8.07 1ufzA2 SER 2 HA 0.01 0.07 0.53 -0.75 4.49 4.34 1ufzA2 SER 2 HB2 0.00 -0.01 0.10 -0.04 3.95 4.01 1ufzA2 SER 2 HB3 0.00 -0.01 0.11 -0.04 3.93 4.00 1ufzA2 SER 3 H 0.01 0.26 0.26 -0.55 8.46 8.44 1ufzA2 SER 3 HA 0.01 0.13 0.62 -0.75 4.49 4.49 1ufzA2 SER 3 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1ufzA2 SER 3 HB3 0.01 0.18 -0.31 -0.04 3.93 3.77 1ufzA2 GLY 4 H 0.01 0.30 0.13 -0.55 8.43 8.32 1ufzA2 GLY 4 HA2 0.01 0.06 0.68 -0.51 4.01 4.26 1ufzA2 GLY 4 HA3 0.01 0.08 0.28 -0.51 4.01 3.86 1ufzA2 SER 5 H 0.01 0.12 0.04 -0.55 8.46 8.10 1ufzA2 SER 5 HA 0.00 0.11 0.42 -0.75 4.49 4.27 1ufzA2 SER 5 HB2 0.01 -0.02 -0.41 -0.04 3.95 3.49 1ufzA2 SER 5 HB3 0.02 -0.02 -0.14 -0.04 3.93 3.75 1ufzA2 SER 6 H 0.03 0.17 0.05 -0.55 8.46 8.17 1ufzA2 SER 6 HA 0.07 0.03 0.42 -0.75 4.49 4.26 1ufzA2 SER 6 HB2 -0.02 0.10 0.32 -0.04 3.95 4.31 1ufzA2 SER 6 HB3 -0.01 0.04 0.06 -0.04 3.93 3.97 1ufzA2 GLY 7 H -0.00 0.67 0.16 -0.55 8.43 8.71 1ufzA2 GLY 7 HA2 0.01 0.00 0.38 -0.51 4.01 3.89 1ufzA2 GLY 7 HA3 0.04 0.04 0.32 -0.51 4.01 3.90 1ufzA2 GLU 8 H 0.06 0.09 0.17 -0.55 8.60 8.37 1ufzA2 GLU 8 HA -0.14 0.24 0.76 -0.75 4.29 4.40 1ufzA2 GLU 8 HB2 0.09 -0.03 0.17 -0.04 2.09 2.29 1ufzA2 GLU 8 HB3 0.05 0.06 -0.02 -0.04 1.99 2.04 1ufzA2 GLU 8 HG2 -0.13 0.04 0.01 -0.04 2.34 2.22 1ufzA2 GLU 8 HG3 -0.06 -0.01 -0.04 -0.04 2.34 2.19 1ufzA2 TYR 9 H 0.38 0.08 0.13 -0.55 8.29 8.33 1ufzA2 TYR 9 HA 0.03 0.10 0.35 -0.75 4.56 4.28 1ufzA2 TYR 9 HB2 0.02 -0.08 0.15 -0.04 3.06 3.10 1ufzA2 TYR 9 HB3 0.02 0.09 -0.05 -0.04 2.98 3.00 1ufzA2 TYR 9 HD2 0.00 -0.06 0.05 -0.04 7.15 7.11 1ufzA2 TYR 9 HE2 0.00 0.03 0.01 -0.04 6.85 6.86 1ufzA2 GLY 10 H 0.18 0.03 -0.37 -0.55 8.43 7.72 1ufzA2 GLY 10 HA2 0.12 0.05 0.27 -0.51 4.01 3.94 1ufzA2 GLY 10 HA3 0.16 0.12 0.19 -0.51 4.01 3.97 1ufzA2 TYR 11 H 0.43 0.24 -0.21 -0.55 8.29 8.20 1ufzA2 TYR 11 HA 0.02 -0.03 0.31 -0.75 4.56 4.10 1ufzA2 TYR 11 HB2 0.02 0.29 0.16 -0.04 3.06 3.49 1ufzA2 TYR 11 HB3 0.01 -0.01 -0.03 -0.04 2.98 2.90 1ufzA2 TYR 11 HD2 0.02 -0.02 0.04 -0.04 7.15 7.15 1ufzA2 TYR 11 HE2 0.01 0.00 0.01 -0.04 6.85 6.84 1ufzA2 GLU 12 H 0.13 0.25 -0.22 -0.55 8.60 8.22 1ufzA2 GLU 12 HA 0.04 -0.02 0.45 -0.75 4.29 4.00 1ufzA2 GLU 12 HB2 -0.04 0.01 0.15 -0.04 2.09 2.17 1ufzA2 GLU 12 HB3 -0.06 0.02 -0.03 -0.04 1.99 1.88 1ufzA2 GLU 12 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1ufzA2 GLU 12 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1ufzA2 ASP 13 H 0.06 0.92 0.10 -0.55 8.40 8.93 1ufzA2 ASP 13 HA 0.03 -0.05 0.28 -0.75 4.63 4.13 1ufzA2 ASP 13 HB2 0.07 0.06 0.15 -0.04 2.71 2.95 1ufzA2 ASP 13 HB3 0.05 -0.03 -0.05 -0.04 2.70 2.63 1ufzA2 LEU 14 H 0.04 0.63 -0.18 -0.55 8.37 8.31 1ufzA2 LEU 14 HA 0.01 -0.05 0.30 -0.75 4.35 3.85 1ufzA2 LEU 14 HB2 -0.01 0.12 0.01 -0.04 1.64 1.71 1ufzA2 LEU 14 HB3 -0.03 -0.06 -0.23 -0.04 1.64 1.28 1ufzA2 LEU 14 HG -0.00 0.02 -0.02 -0.04 1.64 1.60 1ufzA2 LEU 14 HD13 0.01 0.01 -0.10 -0.04 0.93 0.80 1ufzA2 LEU 14 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.68 1ufzA2 ARG 15 H 0.00 0.27 -0.22 -0.55 8.46 7.96 1ufzA2 ARG 15 HA -0.00 -0.15 0.41 -0.75 4.34 3.84 1ufzA2 ARG 15 HB2 0.00 0.25 -0.16 -0.04 1.90 1.95 1ufzA2 ARG 15 HB3 -0.00 -0.00 0.25 -0.04 1.80 2.01 1ufzA2 ARG 15 HG2 -0.00 -0.11 0.04 -0.04 1.67 1.55 1ufzA2 ARG 15 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.67 1ufzA2 ARG 15 HD2 -0.00 0.04 0.04 -0.04 3.22 3.25 1ufzA2 ARG 15 HD3 -0.00 -0.08 0.00 -0.04 3.22 3.10 1ufzA2 GLU 16 H -0.02 0.01 0.01 -0.55 8.60 8.05 1ufzA2 GLU 16 HA -0.02 -0.10 0.38 -0.75 4.29 3.80 1ufzA2 GLU 16 HB2 -0.01 0.04 -0.40 -0.04 2.09 1.68 1ufzA2 GLU 16 HB3 -0.01 0.06 0.28 -0.04 1.99 2.29 1ufzA2 GLU 16 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1ufzA2 GLU 16 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.27 1ufzA2 SER 17 H -0.03 0.21 0.06 -0.55 8.46 8.16 1ufzA2 SER 17 HA -0.02 0.07 0.35 -0.75 4.49 4.14 1ufzA2 SER 17 HB2 -0.03 0.35 -0.49 -0.04 3.95 3.75 1ufzA2 SER 17 HB3 -0.05 -0.11 -0.21 -0.04 3.93 3.52 1ufzA2 SER 18 H -0.02 0.17 0.09 -0.55 8.46 8.16 1ufzA2 SER 18 HA -0.02 0.07 0.32 -0.75 4.49 4.11 1ufzA2 SER 18 HB2 -0.02 0.04 0.15 -0.04 3.95 4.08 1ufzA2 SER 18 HB3 -0.02 -0.09 0.02 -0.04 3.93 3.80 1ufzA2 ASN 19 H -0.04 0.07 -0.14 -0.55 8.53 7.88 1ufzA2 ASN 19 HA -0.06 0.00 0.35 -0.75 4.76 4.30 1ufzA2 ASN 19 HB2 -0.10 0.26 -0.40 -0.04 2.88 2.60 1ufzA2 ASN 19 HB3 -0.12 -0.23 0.22 -0.04 2.79 2.62 1ufzA2 ASN 19 HD21 -0.28 -0.19 0.02 -0.04 7.03 6.54 1ufzA2 ASN 19 HD22 -0.42 0.08 0.00 -0.04 7.74 7.36 1ufzA2 SER 20 H -0.02 0.16 0.07 -0.55 8.46 8.12 1ufzA2 SER 20 HA -0.01 0.09 0.26 -0.75 4.49 4.07 1ufzA2 SER 20 HB2 -0.00 0.07 -0.01 -0.04 3.95 3.96 1ufzA2 SER 20 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 1ufzA2 LEU 21 H -0.00 0.02 -0.30 -0.55 8.37 7.55 1ufzA2 LEU 21 HA 0.11 0.07 0.34 -0.75 4.35 4.12 1ufzA2 LEU 21 HB2 -0.05 -0.06 0.07 -0.04 1.64 1.56 1ufzA2 LEU 21 HB3 0.07 0.06 -0.01 -0.04 1.64 1.73 1ufzA2 LEU 21 HG 0.06 -0.04 0.02 -0.04 1.64 1.64 1ufzA2 LEU 21 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 1ufzA2 LEU 21 HD23 0.11 0.02 0.00 -0.04 0.89 0.99 1ufzA2 LEU 22 H -0.05 0.07 -0.09 -0.55 8.37 7.75 1ufzA2 LEU 22 HA 0.01 -0.03 0.35 -0.75 4.35 3.93 1ufzA2 LEU 22 HB2 -0.08 -0.10 0.17 -0.04 1.64 1.59 1ufzA2 LEU 22 HB3 -0.03 0.40 0.30 -0.04 1.64 2.27 1ufzA2 LEU 22 HG 0.00 -0.07 0.03 -0.04 1.64 1.56 1ufzA2 LEU 22 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 1ufzA2 LEU 22 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.64 1ufzA2 ASN 23 H 0.01 0.53 -0.09 -0.55 8.53 8.43 1ufzA2 ASN 23 HA 0.03 -0.08 0.32 -0.75 4.76 4.28 1ufzA2 ASN 23 HB2 0.01 0.02 0.04 -0.04 2.88 2.90 1ufzA2 ASN 23 HB3 0.02 0.11 0.07 -0.04 2.79 2.95 1ufzA2 ASN 23 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.97 1ufzA2 ASN 23 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.69 1ufzA2 HIS 24 H 0.12 0.63 -0.16 -0.55 8.41 8.46 1ufzA2 HIS 24 HA 0.00 -0.08 0.33 -0.75 4.63 4.12 1ufzA2 HIS 24 HB2 0.00 -0.01 0.16 -0.04 3.26 3.37 1ufzA2 HIS 24 HB3 0.01 0.09 0.17 -0.04 3.20 3.43 1ufzA2 HIS 24 HD2 -0.02 0.04 -0.02 -0.04 6.97 6.92 1ufzA2 HIS 24 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 1ufzA2 GLN 25 H 0.10 0.44 -0.10 -0.55 8.47 8.36 1ufzA2 GLN 25 HA 0.03 -0.09 0.33 -0.75 4.36 3.87 1ufzA2 GLN 25 HB2 0.05 0.12 0.19 -0.04 2.15 2.46 1ufzA2 GLN 25 HB3 0.05 -0.08 -0.11 -0.04 2.02 1.83 1ufzA2 GLN 25 HG2 0.04 -0.08 0.00 -0.04 2.40 2.32 1ufzA2 GLN 25 HG3 0.04 -0.01 0.05 -0.04 2.39 2.43 1ufzA2 GLN 25 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 1ufzA2 GLN 25 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.65 1ufzA2 LEU 26 H 0.08 0.53 -0.39 -0.55 8.37 8.04 1ufzA2 LEU 26 HA 0.09 -0.09 0.42 -0.75 4.35 4.01 1ufzA2 LEU 26 HB2 0.11 0.20 -0.09 -0.04 1.64 1.81 1ufzA2 LEU 26 HB3 0.16 -0.19 -0.00 -0.04 1.64 1.56 1ufzA2 LEU 26 HG 0.12 0.33 0.02 -0.04 1.64 2.07 1ufzA2 LEU 26 HD13 0.06 -0.05 -0.03 -0.04 0.93 0.87 1ufzA2 LEU 26 HD23 0.21 -0.07 0.01 -0.04 0.89 1.01 1ufzA2 SER 27 H 0.04 0.09 0.11 -0.55 8.46 8.15 1ufzA2 SER 27 HA 0.03 0.09 0.31 -0.75 4.49 4.17 1ufzA2 SER 27 HB2 0.01 -0.08 0.05 -0.04 3.95 3.89 1ufzA2 SER 27 HB3 0.01 0.11 0.13 -0.04 3.93 4.13 1ufzA2 GLU 28 H 0.03 0.15 0.18 -0.55 8.60 8.41 1ufzA2 GLU 28 HA 0.06 0.17 0.40 -0.75 4.29 4.17 1ufzA2 GLU 28 HB2 0.03 -0.01 0.20 -0.04 2.09 2.26 1ufzA2 GLU 28 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 1ufzA2 GLU 28 HG2 0.04 0.00 0.06 -0.04 2.34 2.40 1ufzA2 GLU 28 HG3 0.04 0.06 0.10 -0.04 2.34 2.49 1ufzA2 ILE 29 H 0.02 0.06 -0.17 -0.55 8.25 7.61 1ufzA2 ILE 29 HA 0.02 0.07 0.35 -0.75 4.18 3.86 1ufzA2 ILE 29 HB -0.01 -0.07 0.08 -0.04 1.89 1.84 1ufzA2 ILE 29 HG12 0.00 -0.04 0.05 -0.04 1.49 1.46 1ufzA2 ILE 29 HG13 -0.01 0.05 0.03 -0.04 1.21 1.23 1ufzA2 ILE 29 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 1ufzA2 ILE 29 HD13 0.00 0.01 0.02 -0.04 0.88 0.88 1ufzA2 ASP 30 H -0.01 0.01 -0.22 -0.55 8.40 7.63 1ufzA2 ASP 30 HA -0.14 0.00 0.32 -0.75 4.63 4.06 1ufzA2 ASP 30 HB2 0.05 0.12 0.03 -0.04 2.71 2.87 1ufzA2 ASP 30 HB3 0.10 0.01 -0.05 -0.04 2.70 2.72 1ufzA2 GLN 31 H 0.10 0.95 -0.21 -0.55 8.47 8.77 1ufzA2 GLN 31 HA 0.16 -0.03 0.32 -0.75 4.36 4.05 1ufzA2 GLN 31 HB2 0.12 0.07 0.10 -0.04 2.15 2.40 1ufzA2 GLN 31 HB3 0.21 -0.09 0.04 -0.04 2.02 2.14 1ufzA2 GLN 31 HG2 0.15 -0.16 0.08 -0.04 2.40 2.43 1ufzA2 GLN 31 HG3 0.11 0.30 0.17 -0.04 2.39 2.93 1ufzA2 GLN 31 HE21 0.12 -0.01 0.08 -0.04 6.97 7.12 1ufzA2 GLN 31 HE22 0.11 -0.12 0.06 -0.04 7.69 7.70 1ufzA2 ALA 32 H 0.13 0.66 -0.08 -0.55 8.40 8.56 1ufzA2 ALA 32 HA 0.17 -0.04 0.38 -0.75 4.34 4.09 1ufzA2 ALA 32 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 1ufzA2 ARG 33 H 0.12 0.43 -0.01 -0.55 8.46 8.44 1ufzA2 ARG 33 HA 0.12 -0.03 0.35 -0.75 4.34 4.03 1ufzA2 ARG 33 HB2 0.24 0.11 0.16 -0.04 1.90 2.37 1ufzA2 ARG 33 HB3 0.21 -0.07 0.03 -0.04 1.80 1.94 1ufzA2 ARG 33 HG2 0.05 -0.05 0.06 -0.04 1.67 1.68 1ufzA2 ARG 33 HG3 0.02 0.22 0.09 -0.04 1.67 1.96 1ufzA2 ARG 33 HD2 -0.18 -0.02 -0.02 -0.04 3.22 2.97 1ufzA2 ARG 33 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 1ufzA2 LEU 34 H 0.36 0.84 -0.08 -0.55 8.37 8.94 1ufzA2 LEU 34 HA -0.08 -0.10 0.40 -0.75 4.35 3.82 1ufzA2 LEU 34 HB2 0.07 -0.05 0.04 -0.04 1.64 1.66 1ufzA2 LEU 34 HB3 0.07 0.23 0.22 -0.04 1.64 2.12 1ufzA2 LEU 34 HG -0.16 0.06 -0.01 -0.04 1.64 1.48 1ufzA2 LEU 34 HD13 -0.39 -0.03 -0.25 -0.04 0.93 0.22 1ufzA2 LEU 34 HD23 -0.33 -0.05 0.04 -0.04 0.89 0.51 1ufzA2 TYR 35 H 0.19 0.91 0.10 -0.55 8.29 8.94 1ufzA2 TYR 35 HA 0.03 -0.07 0.49 -0.75 4.56 4.25 1ufzA2 TYR 35 HB2 0.05 0.22 0.21 -0.04 3.06 3.49 1ufzA2 TYR 35 HB3 0.03 -0.04 -0.01 -0.04 2.98 2.92 1ufzA2 TYR 35 HD2 0.03 -0.01 -0.03 -0.04 7.15 7.10 1ufzA2 TYR 35 HE2 0.02 0.01 -0.00 -0.04 6.85 6.84 1ufzA2 SER 36 H 0.18 1.00 0.01 -0.55 8.46 9.10 1ufzA2 SER 36 HA 0.11 -0.01 0.41 -0.75 4.49 4.25 1ufzA2 SER 36 HB2 0.11 0.14 0.04 -0.04 3.95 4.20 1ufzA2 SER 36 HB3 0.08 -0.04 -0.01 -0.04 3.93 3.91 1ufzA2 CYS 37 H 0.08 0.44 -0.48 -0.55 8.50 7.99 1ufzA2 CYS 37 HA 0.05 0.07 0.79 -0.75 4.58 4.73 1ufzA2 CYS 37 HB2 -0.00 0.17 0.21 -0.04 2.97 3.30 1ufzA2 CYS 37 HB3 0.00 -0.18 0.04 -0.04 2.97 2.79 1ufzA2 LEU 38 H 0.02 0.87 0.25 -0.55 8.37 8.97 1ufzA2 LEU 38 HA 0.00 -0.04 0.36 -0.75 4.35 3.92 1ufzA2 LEU 38 HB2 -0.06 0.19 0.18 -0.04 1.64 1.90 1ufzA2 LEU 38 HB3 0.03 0.02 0.07 -0.04 1.64 1.72 1ufzA2 LEU 38 HG -0.10 -0.02 -0.02 -0.04 1.64 1.46 1ufzA2 LEU 38 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.73 1ufzA2 LEU 38 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1ufzA2 ASP 39 H 0.11 0.71 0.03 -0.55 8.40 8.71 1ufzA2 ASP 39 HA 0.07 0.02 0.27 -0.75 4.63 4.23 1ufzA2 ASP 39 HB2 0.11 0.20 0.11 -0.04 2.71 3.09 1ufzA2 ASP 39 HB3 0.08 0.01 -0.11 -0.04 2.70 2.64 1ufzA2 HIS 40 H 0.16 0.22 -0.59 -0.55 8.41 7.66 1ufzA2 HIS 40 HA 0.02 0.04 0.37 -0.75 4.63 4.31 1ufzA2 HIS 40 HB2 0.03 0.11 0.16 -0.04 3.26 3.52 1ufzA2 HIS 40 HB3 0.02 0.14 0.26 -0.04 3.20 3.57 1ufzA2 HIS 40 HD2 0.01 -0.06 -0.07 -0.04 6.97 6.82 1ufzA2 HIS 40 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1ufzA2 MET 41 H 0.18 0.46 0.13 -0.55 8.47 8.69 1ufzA2 MET 41 HA 0.00 -0.03 0.42 -0.75 4.52 4.16 1ufzA2 MET 41 HB2 0.08 0.10 0.15 -0.04 2.15 2.44 1ufzA2 MET 41 HB3 0.03 0.02 -0.01 -0.04 2.03 2.02 1ufzA2 MET 41 HG2 0.03 -0.01 0.07 -0.04 2.63 2.67 1ufzA2 MET 41 HG3 0.08 -0.01 0.08 -0.04 2.56 2.66 1ufzA2 MET 41 HE3 0.00 0.01 -0.04 -0.04 2.10 2.04 1ufzA2 ARG 42 H 0.02 0.57 -0.90 -0.55 8.46 7.60 1ufzA2 ARG 42 HA 0.00 -0.03 0.51 -0.75 4.34 4.06 1ufzA2 ARG 42 HB2 0.03 0.05 0.02 -0.04 1.90 1.96 1ufzA2 ARG 42 HB3 0.02 -0.02 -0.06 -0.04 1.80 1.69 1ufzA2 ARG 42 HG2 0.01 -0.04 -0.09 -0.04 1.67 1.52 1ufzA2 ARG 42 HG3 0.03 -0.15 -0.30 -0.04 1.67 1.21 1ufzA2 ARG 42 HD2 0.03 0.03 -0.07 -0.04 3.22 3.17 1ufzA2 ARG 42 HD3 0.01 0.11 -0.06 -0.04 3.22 3.25 1ufzA2 GLU 43 H -0.06 0.89 0.02 -0.55 8.60 8.90 1ufzA2 GLU 43 HA -0.03 0.13 0.72 -0.75 4.29 4.36 1ufzA2 GLU 43 HB2 -0.07 0.15 0.19 -0.04 2.09 2.33 1ufzA2 GLU 43 HB3 -0.10 -0.06 0.01 -0.04 1.99 1.79 1ufzA2 GLU 43 HG2 -0.02 -0.00 -0.00 -0.04 2.34 2.28 1ufzA2 GLU 43 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.23 1ufzA2 VAL 44 H -0.08 0.10 -0.24 -0.55 8.24 7.47 1ufzA2 VAL 44 HA -0.06 0.18 0.75 -0.75 4.13 4.25 1ufzA2 VAL 44 HB -0.05 -0.10 0.23 -0.04 2.12 2.15 1ufzA2 VAL 44 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 1ufzA2 VAL 44 HG23 -0.20 0.01 -0.10 -0.04 0.95 0.62 1ufzA2 LEU 45 H -0.02 0.31 0.24 -0.55 8.37 8.35 1ufzA2 LEU 45 HA -0.01 0.16 0.77 -0.75 4.35 4.51 1ufzA2 LEU 45 HB2 -0.00 0.05 0.11 -0.04 1.64 1.76 1ufzA2 LEU 45 HB3 -0.00 -0.03 0.09 -0.04 1.64 1.65 1ufzA2 LEU 45 HG -0.00 -0.01 -0.09 -0.04 1.64 1.49 1ufzA2 LEU 45 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 1ufzA2 LEU 45 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1ufzA2 GLY 46 H -0.01 0.53 0.21 -0.55 8.43 8.61 1ufzA2 GLY 46 HA2 -0.00 0.25 0.30 -0.51 4.01 4.05 1ufzA2 GLY 46 HA3 -0.00 0.10 0.41 -0.51 4.01 4.00 1ufzA2 ASP 47 H -0.01 -0.03 -1.16 -0.55 8.40 6.65 1ufzA2 ASP 47 HA -0.01 -0.02 0.24 -0.75 4.63 4.10 1ufzA2 ASP 47 HB2 -0.01 0.06 0.00 -0.04 2.71 2.72 1ufzA2 ASP 47 HB3 -0.01 -0.06 -0.07 -0.04 2.70 2.52 1ufzA2 ALA 48 H -0.00 0.29 -0.01 -0.55 8.40 8.13 1ufzA2 ALA 48 HA -0.00 0.15 0.93 -0.75 4.34 4.66 1ufzA2 ALA 48 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.36 1ufzA2 VAL 49 H -0.00 0.33 0.07 -0.55 8.24 8.09 1ufzA2 VAL 49 HA -0.00 0.02 0.43 -0.75 4.13 3.83 1ufzA2 VAL 49 HB -0.00 -0.07 -0.28 -0.04 2.12 1.73 1ufzA2 VAL 49 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 1ufzA2 VAL 49 HG23 -0.00 -0.02 0.01 -0.04 0.95 0.89 1ufzA2 PRO 50 HA 0.00 0.28 0.45 -0.51 4.44 4.67 1ufzA2 PRO 50 HB2 -0.00 -0.29 0.18 -0.04 2.28 2.13 1ufzA2 PRO 50 HB3 0.00 0.14 0.14 -0.04 2.02 2.26 1ufzA2 PRO 50 HG2 -0.01 -0.18 0.03 -0.04 2.03 1.83 1ufzA2 PRO 50 HG3 -0.00 0.12 0.08 -0.04 2.03 2.19 1ufzA2 PRO 50 HD2 -0.01 0.01 0.11 -0.04 3.68 3.75 1ufzA2 PRO 50 HD3 -0.00 0.25 0.22 -0.04 3.65 4.07 1ufzA2 ASP 51 H -0.00 0.10 0.15 -0.55 8.40 8.10 1ufzA2 ASP 51 HA -0.01 0.26 0.69 -0.75 4.63 4.81 1ufzA2 ASP 51 HB2 -0.03 0.00 -0.02 -0.04 2.71 2.62 1ufzA2 ASP 51 HB3 0.00 0.12 0.05 -0.04 2.70 2.83 1ufzA2 ASP 52 H -0.01 0.12 0.10 -0.55 8.40 8.07 1ufzA2 ASP 52 HA -0.03 0.08 0.31 -0.75 4.63 4.24 1ufzA2 ASP 52 HB2 -0.01 -0.08 0.12 -0.04 2.71 2.70 1ufzA2 ASP 52 HB3 -0.02 0.08 -0.01 -0.04 2.70 2.71 1ufzA2 ILE 53 H -0.02 0.10 -0.24 -0.55 8.25 7.54 1ufzA2 ILE 53 HA -0.03 0.05 0.26 -0.75 4.18 3.71 1ufzA2 ILE 53 HB -0.01 0.01 -0.10 -0.04 1.89 1.75 1ufzA2 ILE 53 HG12 -0.02 0.00 0.01 -0.04 1.49 1.44 1ufzA2 ILE 53 HG13 -0.01 -0.06 0.01 -0.04 1.21 1.11 1ufzA2 ILE 53 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.72 1ufzA2 ILE 53 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.85 1ufzA2 LEU 54 H -0.02 0.17 -0.54 -0.55 8.37 7.42 1ufzA2 LEU 54 HA -0.02 0.01 0.38 -0.75 4.35 3.97 1ufzA2 LEU 54 HB2 -0.03 0.08 0.18 -0.04 1.64 1.83 1ufzA2 LEU 54 HB3 -0.02 -0.09 -0.02 -0.04 1.64 1.47 1ufzA2 LEU 54 HG -0.01 0.11 -0.06 -0.04 1.64 1.64 1ufzA2 LEU 54 HD13 -0.00 -0.03 -0.19 -0.04 0.93 0.66 1ufzA2 LEU 54 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1ufzA2 THR 55 H -0.06 0.94 0.09 -0.55 8.28 8.70 1ufzA2 THR 55 HA -0.14 -0.06 0.36 -0.75 4.39 3.79 1ufzA2 THR 55 HB -0.07 0.04 0.12 -0.04 4.32 4.37 1ufzA2 THR 55 HG23 -0.12 -0.01 -0.11 -0.04 1.22 0.95 1ufzA2 GLU 56 H -0.08 0.93 -0.14 -0.55 8.60 8.77 1ufzA2 GLU 56 HA -0.12 -0.04 0.31 -0.75 4.29 3.69 1ufzA2 GLU 56 HB2 -0.06 0.11 0.01 -0.04 2.09 2.10 1ufzA2 GLU 56 HB3 -0.08 0.03 -0.09 -0.04 1.99 1.81 1ufzA2 GLU 56 HG2 -0.09 -0.05 -0.03 -0.04 2.34 2.13 1ufzA2 GLU 56 HG3 -0.06 -0.02 -0.06 -0.04 2.34 2.16 1ufzA2 ALA 57 H -0.07 0.55 -0.20 -0.55 8.40 8.13 1ufzA2 ALA 57 HA -0.12 0.01 0.38 -0.75 4.34 3.86 1ufzA2 ALA 57 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 1ufzA2 ILE 58 H -0.12 0.57 -0.19 -0.55 8.25 7.97 1ufzA2 ILE 58 HA -0.08 -0.14 0.37 -0.75 4.18 3.58 1ufzA2 ILE 58 HB -0.30 0.32 0.24 -0.04 1.89 2.11 1ufzA2 ILE 58 HG12 -0.13 -0.11 -0.02 -0.04 1.49 1.19 1ufzA2 ILE 58 HG13 -0.09 0.00 -0.04 -0.04 1.21 1.04 1ufzA2 ILE 58 HG23 -0.69 -0.08 -0.05 -0.04 0.93 0.07 1ufzA2 ILE 58 HD13 -0.14 0.01 -0.16 -0.04 0.88 0.55 1ufzA2 LEU 59 H -0.21 0.59 0.02 -0.55 8.37 8.23 1ufzA2 LEU 59 HA -0.10 -0.08 0.45 -0.75 4.35 3.87 1ufzA2 LEU 59 HB2 -0.13 0.12 0.07 -0.04 1.64 1.65 1ufzA2 LEU 59 HB3 -0.08 -0.03 0.11 -0.04 1.64 1.60 1ufzA2 LEU 59 HG -0.11 0.00 -0.01 -0.04 1.64 1.49 1ufzA2 LEU 59 HD13 -0.27 -0.06 -0.07 -0.04 0.93 0.50 1ufzA2 LEU 59 HD23 -0.18 0.00 -0.11 -0.04 0.89 0.56 1ufzA2 LYS 60 H -0.22 0.24 -0.96 -0.55 8.42 6.92 1ufzA2 LYS 60 HA -0.23 0.02 0.46 -0.75 4.32 3.81 1ufzA2 LYS 60 HB2 -0.26 0.10 0.08 -0.04 1.87 1.75 1ufzA2 LYS 60 HB3 -0.81 0.11 0.10 -0.04 1.79 1.15 1ufzA2 LYS 60 HG2 -0.25 -0.05 -0.01 -0.04 1.46 1.12 1ufzA2 LYS 60 HG3 -0.31 -0.02 0.12 -0.04 1.46 1.21 1ufzA2 LYS 60 HD2 -0.12 -0.02 -0.10 -0.04 1.69 1.41 1ufzA2 LYS 60 HD3 -0.09 -0.03 -0.03 -0.04 1.68 1.49 1ufzA2 LYS 60 HE2 -0.12 0.01 0.03 -0.04 2.99 2.87 1ufzA2 LYS 60 HE3 -0.13 0.04 -0.12 -0.04 2.99 2.74 1ufzA2 HIS 61 H -0.14 0.47 -0.40 -0.55 8.41 7.79 1ufzA2 HIS 61 HA 0.01 0.17 0.62 -0.75 4.63 4.68 1ufzA2 HIS 61 HB2 0.01 -0.14 -0.00 -0.04 3.26 3.09 1ufzA2 HIS 61 HB3 0.01 -0.01 0.08 -0.04 3.20 3.24 1ufzA2 HIS 61 HD2 -0.01 -0.12 -0.13 -0.04 6.97 6.66 1ufzA2 HIS 61 HE1 -0.01 -0.01 -0.09 -0.04 7.75 7.60 1ufzA2 LYS 62 H 0.03 0.24 -0.21 -0.55 8.42 7.93 1ufzA2 LYS 62 HA 0.24 -0.06 0.33 -0.75 4.32 4.07 1ufzA2 LYS 62 HB2 0.09 -0.00 -0.10 -0.04 1.87 1.81 1ufzA2 LYS 62 HB3 0.11 0.08 0.10 -0.04 1.79 2.04 1ufzA2 LYS 62 HG2 0.19 -0.03 0.05 -0.04 1.46 1.62 1ufzA2 LYS 62 HG3 0.07 -0.02 0.02 -0.04 1.46 1.49 1ufzA2 LYS 62 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1ufzA2 LYS 62 HD3 0.08 0.08 0.06 -0.04 1.68 1.86 1ufzA2 LYS 62 HE2 -0.44 -0.01 -0.09 -0.04 2.99 2.41 1ufzA2 LYS 62 HE3 0.17 -0.01 -0.06 -0.04 2.99 3.06 1ufzA2 PHE 63 H -0.01 0.23 -0.26 -0.55 8.34 7.75 1ufzA2 PHE 63 HA 0.01 -0.15 0.30 -0.75 4.62 4.04 1ufzA2 PHE 63 HB2 0.01 0.31 0.03 -0.04 3.15 3.46 1ufzA2 PHE 63 HB3 0.01 -0.06 0.07 -0.04 3.06 3.04 1ufzA2 PHE 63 HD2 0.00 -0.08 -0.28 -0.04 7.28 6.88 1ufzA2 PHE 63 HE2 -0.00 0.06 -0.04 -0.04 7.38 7.36 1ufzA2 PHE 63 HZ -0.00 0.01 -0.09 -0.04 7.32 7.20 1ufzA2 ASP 64 H 0.07 0.04 -0.08 -0.55 8.40 7.88 1ufzA2 ASP 64 HA 0.06 0.16 0.58 -0.75 4.63 4.68 1ufzA2 ASP 64 HB2 0.12 0.56 -0.32 -0.04 2.71 3.04 1ufzA2 ASP 64 HB3 0.08 -0.17 0.18 -0.04 2.70 2.75 1ufzA2 VAL 65 H 0.02 0.27 0.07 -0.55 8.24 8.05 1ufzA2 VAL 65 HA 0.03 0.05 0.37 -0.75 4.13 3.82 1ufzA2 VAL 65 HB -0.07 0.01 0.15 -0.04 2.12 2.17 1ufzA2 VAL 65 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1ufzA2 VAL 65 HG23 -0.00 0.03 0.11 -0.04 0.95 1.05 1ufzA2 GLN 66 H -0.02 0.14 -0.18 -0.55 8.47 7.86 1ufzA2 GLN 66 HA -0.01 0.07 0.31 -0.75 4.36 3.97 1ufzA2 GLN 66 HB2 -0.02 -0.03 0.05 -0.04 2.15 2.11 1ufzA2 GLN 66 HB3 -0.03 0.08 -0.07 -0.04 2.02 1.96 1ufzA2 GLN 66 HG2 -0.02 0.01 0.07 -0.04 2.40 2.42 1ufzA2 GLN 66 HG3 -0.03 -0.00 0.04 -0.04 2.39 2.36 1ufzA2 GLN 66 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1ufzA2 GLN 66 HE22 -0.01 0.03 0.00 -0.04 7.69 7.66 1ufzA2 LYS 67 H -0.04 0.37 -0.43 -0.55 8.42 7.77 1ufzA2 LYS 67 HA -0.16 0.11 0.73 -0.75 4.32 4.25 1ufzA2 LYS 67 HB2 -0.15 -0.02 0.12 -0.04 1.87 1.78 1ufzA2 LYS 67 HB3 -0.71 0.05 0.01 -0.04 1.79 1.09 1ufzA2 LYS 67 HG2 -0.19 -0.02 0.02 -0.04 1.46 1.23 1ufzA2 LYS 67 HG3 -0.18 0.02 0.00 -0.04 1.46 1.26 1ufzA2 LYS 67 HD2 -0.88 0.07 -0.06 -0.04 1.69 0.78 1ufzA2 LYS 67 HD3 -0.59 -0.07 -0.06 -0.04 1.68 0.91 1ufzA2 LYS 67 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 1ufzA2 LYS 67 HE3 -0.13 -0.02 -0.02 -0.04 2.99 2.79 1ufzA2 ALA 68 H 0.07 0.77 0.14 -0.55 8.40 8.84 1ufzA2 ALA 68 HA 0.34 0.09 0.32 -0.75 4.34 4.33 1ufzA2 ALA 68 HB3 0.09 -0.00 -0.23 -0.04 1.41 1.23 1ufzA2 LEU 69 H 0.03 1.11 -0.22 -0.55 8.37 8.74 1ufzA2 LEU 69 HA 0.04 0.03 0.50 -0.75 4.35 4.16 1ufzA2 LEU 69 HB2 0.04 0.19 -0.00 -0.04 1.64 1.83 1ufzA2 LEU 69 HB3 0.04 0.03 -0.08 -0.04 1.64 1.59 1ufzA2 LEU 69 HG 0.09 -0.07 -0.02 -0.04 1.64 1.60 1ufzA2 LEU 69 HD13 0.19 -0.01 -0.08 -0.04 0.93 0.99 1ufzA2 LEU 69 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1ufzA2 SER 70 H -0.02 0.32 -0.18 -0.55 8.46 8.04 1ufzA2 SER 70 HA -0.01 0.01 0.40 -0.75 4.49 4.14 1ufzA2 SER 70 HB2 -0.07 0.13 0.40 -0.04 3.95 4.37 1ufzA2 SER 70 HB3 -0.05 -0.04 0.04 -0.04 3.93 3.84 1ufzA2 VAL 71 H 0.01 0.56 -0.41 -0.55 8.24 7.84 1ufzA2 VAL 71 HA 0.02 0.11 0.76 -0.75 4.13 4.27 1ufzA2 VAL 71 HB 0.24 0.05 0.07 -0.04 2.12 2.44 1ufzA2 VAL 71 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.95 1ufzA2 VAL 71 HG23 -0.08 0.00 -0.14 -0.04 0.95 0.70 1ufzA2 VAL 72 H 0.06 0.89 0.14 -0.55 8.24 8.77 1ufzA2 VAL 72 HA 0.02 -0.01 0.42 -0.75 4.13 3.81 1ufzA2 VAL 72 HB 0.03 0.03 0.26 -0.04 2.12 2.40 1ufzA2 VAL 72 HG13 0.01 -0.03 0.01 -0.04 0.97 0.92 1ufzA2 VAL 72 HG23 0.03 -0.08 0.06 -0.04 0.95 0.91 1ufzA2 LEU 73 H 0.02 0.22 -0.82 -0.55 8.37 7.25 1ufzA2 LEU 73 HA 0.01 0.10 0.71 -0.75 4.35 4.41 1ufzA2 LEU 73 HB2 0.01 0.11 0.09 -0.04 1.64 1.81 1ufzA2 LEU 73 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1ufzA2 LEU 73 HG 0.02 0.07 -0.03 -0.04 1.64 1.65 1ufzA2 LEU 73 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1ufzA2 LEU 73 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1ufzA2 GLU 74 H 0.01 0.27 -0.12 -0.55 8.60 8.21 1ufzA2 GLU 74 HA 0.01 0.07 0.56 -0.75 4.29 4.17 1ufzA2 GLU 74 HB2 0.01 -0.04 0.13 -0.04 2.09 2.14 1ufzA2 GLU 74 HB3 0.00 0.13 0.21 -0.04 1.99 2.30 1ufzA2 GLU 74 HG2 0.02 -0.02 0.17 -0.04 2.34 2.46 1ufzA2 GLU 74 HG3 0.02 0.23 0.02 -0.04 2.34 2.57 1ufzA2 GLN 75 H 0.01 0.49 -0.24 -0.55 8.47 8.19 1ufzA2 GLN 75 HA 0.01 0.06 0.40 -0.75 4.36 4.08 1ufzA2 GLN 75 HB2 0.02 0.14 0.08 -0.04 2.15 2.34 1ufzA2 GLN 75 HB3 0.01 0.00 -0.10 -0.04 2.02 1.89 1ufzA2 GLN 75 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.36 1ufzA2 GLN 75 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.28 1ufzA2 GLN 75 HE21 0.00 0.02 0.02 -0.04 6.97 6.96 1ufzA2 GLN 75 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 1ufzA2 ASP 76 H 0.01 0.24 -0.53 -0.55 8.40 7.57 1ufzA2 ASP 76 HA 0.00 0.06 0.43 -0.75 4.63 4.36 1ufzA2 ASP 76 HB2 0.00 0.18 0.16 -0.04 2.71 3.00 1ufzA2 ASP 76 HB3 0.00 0.01 -0.05 -0.04 2.70 2.62 1ufzA2 GLY 77 H 0.00 0.27 -0.16 -0.55 8.43 7.99 1ufzA2 GLY 77 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 1ufzA2 GLY 77 HA3 0.00 0.05 0.24 -0.51 4.01 3.79 1ufzA2 SER 78 H 0.00 0.18 -0.96 -0.55 8.46 7.13 1ufzA2 SER 78 HA 0.00 -0.02 0.22 -0.75 4.49 3.94 1ufzA2 SER 78 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 1ufzA2 SER 78 HB3 0.00 0.13 0.04 -0.04 3.93 4.06 1ufzA2 GLY 79 H 0.00 0.67 -0.22 -0.55 8.43 8.33 1ufzA2 GLY 79 HA2 0.00 -0.07 0.40 -0.51 4.01 3.84 1ufzA2 GLY 79 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 1ufzA2 PRO 80 HA 0.00 0.02 0.44 -0.51 4.44 4.39 1ufzA2 PRO 80 HB2 0.00 0.00 0.19 -0.04 2.28 2.44 1ufzA2 PRO 80 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 1ufzA2 PRO 80 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 1ufzA2 PRO 80 HG3 0.00 -0.03 0.02 -0.04 2.03 1.98 1ufzA2 PRO 80 HD2 0.00 0.17 -0.09 -0.04 3.68 3.72 1ufzA2 PRO 80 HD3 0.00 0.03 0.11 -0.04 3.65 3.75 1ufzA2 SER 81 H 0.00 0.41 -0.01 -0.55 8.46 8.31 1ufzA2 SER 81 HA 0.00 0.11 0.73 -0.75 4.49 4.58 1ufzA2 SER 81 HB2 0.00 0.24 -0.24 -0.04 3.95 3.91 1ufzA2 SER 81 HB3 0.00 -0.09 0.01 -0.04 3.93 3.80 1ufzA2 SER 82 H 0.00 0.30 0.22 -0.55 8.46 8.43 1ufzA2 SER 82 HA 0.00 0.19 0.90 -0.75 4.49 4.83 1ufzA2 SER 82 HB2 0.00 0.05 0.22 -0.04 3.95 4.17 1ufzA2 SER 82 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 1ufzA2 GLY 83 H -0.00 0.22 0.17 -0.55 8.43 8.27 1ufzA2 GLY 83 HA2 -0.00 0.22 0.67 -0.51 4.01 4.38 1ufzA2 GLY 83 HA3 -0.00 0.01 0.21 -0.51 4.01 3.73