============================================================================= 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 -8.485 -15.021 -10.133 -99.200 -91.000 TYR 11 0.840 -17.368 -17.490 -17.814 -99.200 -91.000 HIS 24 0.900 -13.733 6.027 -8.768 -99.200 -91.000 TYR 35 0.840 -10.930 3.194 2.994 -99.200 -91.000 HIS 40 0.900 0.065 -4.920 5.195 -99.200 -91.000 HIS 61 0.900 0.062 -5.721 -8.680 -99.200 -91.000 PHE 63 1.000 -9.647 -4.796 -4.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ufzA12 GLY 1 HA2 -0.00 -0.04 0.08 -0.51 4.01 3.54 1ufzA12 GLY 1 HA3 -0.00 -0.13 0.20 -0.51 4.01 3.56 1ufzA12 SER 2 H -0.00 0.03 0.06 -0.55 8.46 7.99 1ufzA12 SER 2 HA -0.00 -0.06 0.40 -0.75 4.49 4.07 1ufzA12 SER 2 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 1ufzA12 SER 2 HB3 -0.00 -0.05 -0.00 -0.04 3.93 3.84 1ufzA12 SER 3 H -0.01 0.01 0.07 -0.55 8.46 7.99 1ufzA12 SER 3 HA -0.00 0.27 0.74 -0.75 4.49 4.74 1ufzA12 SER 3 HB2 -0.01 -0.08 0.05 -0.04 3.95 3.87 1ufzA12 SER 3 HB3 -0.01 0.00 -0.06 -0.04 3.93 3.83 1ufzA12 GLY 4 H 0.00 0.32 0.16 -0.55 8.43 8.36 1ufzA12 GLY 4 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 1ufzA12 GLY 4 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 1ufzA12 SER 5 H 0.02 0.12 0.12 -0.55 8.46 8.18 1ufzA12 SER 5 HA 0.03 -0.01 0.43 -0.75 4.49 4.20 1ufzA12 SER 5 HB2 0.02 0.11 -0.04 -0.04 3.95 4.00 1ufzA12 SER 5 HB3 0.02 0.01 0.12 -0.04 3.93 4.04 1ufzA12 SER 6 H 0.05 0.24 0.16 -0.55 8.46 8.36 1ufzA12 SER 6 HA 0.04 0.15 0.45 -0.75 4.49 4.38 1ufzA12 SER 6 HB2 0.02 0.09 -0.52 -0.04 3.95 3.50 1ufzA12 SER 6 HB3 0.03 -0.16 -0.10 -0.04 3.93 3.65 1ufzA12 GLY 7 H 0.06 0.25 0.06 -0.55 8.43 8.26 1ufzA12 GLY 7 HA2 0.11 0.18 0.87 -0.51 4.01 4.66 1ufzA12 GLY 7 HA3 0.08 0.10 0.40 -0.51 4.01 4.08 1ufzA12 GLU 8 H 0.05 0.25 -0.34 -0.55 8.60 8.01 1ufzA12 GLU 8 HA 0.11 0.13 0.44 -0.75 4.29 4.21 1ufzA12 GLU 8 HB2 -0.05 0.05 0.05 -0.04 2.09 2.09 1ufzA12 GLU 8 HB3 -0.02 0.01 0.00 -0.04 1.99 1.94 1ufzA12 GLU 8 HG2 -0.15 0.04 -0.06 -0.04 2.34 2.13 1ufzA12 GLU 8 HG3 -0.24 -0.09 -0.10 -0.04 2.34 1.87 1ufzA12 TYR 9 H 0.16 0.06 -0.22 -0.55 8.29 7.74 1ufzA12 TYR 9 HA 0.05 0.11 0.38 -0.75 4.56 4.35 1ufzA12 TYR 9 HB2 0.03 -0.07 0.11 -0.04 3.06 3.09 1ufzA12 TYR 9 HB3 0.03 0.09 -0.07 -0.04 2.98 2.99 1ufzA12 TYR 9 HD2 0.03 -0.00 0.03 -0.04 7.15 7.17 1ufzA12 TYR 9 HE2 0.03 0.04 0.01 -0.04 6.85 6.89 1ufzA12 GLY 10 H 0.18 0.06 -0.18 -0.55 8.43 7.94 1ufzA12 GLY 10 HA2 0.07 0.07 0.28 -0.51 4.01 3.91 1ufzA12 GLY 10 HA3 0.04 0.07 0.27 -0.51 4.01 3.88 1ufzA12 TYR 11 H 0.17 0.18 -0.23 -0.55 8.29 7.87 1ufzA12 TYR 11 HA 0.02 0.02 0.32 -0.75 4.56 4.18 1ufzA12 TYR 11 HB2 0.01 0.05 0.11 -0.04 3.06 3.19 1ufzA12 TYR 11 HB3 0.01 0.05 0.03 -0.04 2.98 3.03 1ufzA12 TYR 11 HD2 0.01 0.03 0.02 -0.04 7.15 7.17 1ufzA12 TYR 11 HE2 0.01 -0.00 0.00 -0.04 6.85 6.81 1ufzA12 GLU 12 H 0.17 0.29 -0.09 -0.55 8.60 8.43 1ufzA12 GLU 12 HA 0.09 0.03 0.26 -0.75 4.29 3.92 1ufzA12 GLU 12 HB2 0.09 0.08 0.19 -0.04 2.09 2.41 1ufzA12 GLU 12 HB3 0.08 -0.00 -0.05 -0.04 1.99 1.98 1ufzA12 GLU 12 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1ufzA12 GLU 12 HG3 0.03 -0.02 0.04 -0.04 2.34 2.36 1ufzA12 ASP 13 H 0.12 0.69 -0.07 -0.55 8.40 8.59 1ufzA12 ASP 13 HA 0.06 -0.06 0.25 -0.75 4.63 4.13 1ufzA12 ASP 13 HB2 0.09 -0.10 -0.02 -0.04 2.71 2.64 1ufzA12 ASP 13 HB3 0.06 0.15 0.06 -0.04 2.70 2.93 1ufzA12 LEU 14 H 0.06 0.59 -0.36 -0.55 8.37 8.12 1ufzA12 LEU 14 HA 0.01 -0.10 0.39 -0.75 4.35 3.89 1ufzA12 LEU 14 HB2 0.00 0.05 0.19 -0.04 1.64 1.84 1ufzA12 LEU 14 HB3 0.04 -0.00 0.12 -0.04 1.64 1.76 1ufzA12 LEU 14 HG -0.05 -0.08 0.01 -0.04 1.64 1.47 1ufzA12 LEU 14 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1ufzA12 LEU 14 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.77 1ufzA12 ARG 15 H 0.07 0.45 -0.05 -0.55 8.46 8.37 1ufzA12 ARG 15 HA 0.03 0.02 0.38 -0.75 4.34 4.01 1ufzA12 ARG 15 HB2 0.03 0.06 -0.40 -0.04 1.90 1.55 1ufzA12 ARG 15 HB3 0.04 -0.11 -0.04 -0.04 1.80 1.65 1ufzA12 ARG 15 HG2 0.02 -0.09 -0.00 -0.04 1.67 1.56 1ufzA12 ARG 15 HG3 0.02 -0.06 0.11 -0.04 1.67 1.69 1ufzA12 ARG 15 HD2 0.02 0.03 0.08 -0.04 3.22 3.30 1ufzA12 ARG 15 HD3 0.01 -0.10 0.05 -0.04 3.22 3.13 1ufzA12 GLU 16 H 0.03 0.18 -0.03 -0.55 8.60 8.23 1ufzA12 GLU 16 HA 0.03 0.04 0.57 -0.75 4.29 4.17 1ufzA12 GLU 16 HB2 0.05 0.15 -0.23 -0.04 2.09 2.02 1ufzA12 GLU 16 HB3 0.03 -0.04 0.15 -0.04 1.99 2.09 1ufzA12 GLU 16 HG2 0.02 0.04 0.13 -0.04 2.34 2.50 1ufzA12 GLU 16 HG3 0.02 -0.04 0.03 -0.04 2.34 2.32 1ufzA12 SER 17 H 0.02 0.21 -0.09 -0.55 8.46 8.05 1ufzA12 SER 17 HA 0.02 0.00 0.46 -0.75 4.49 4.21 1ufzA12 SER 17 HB2 0.01 0.15 -0.30 -0.04 3.95 3.77 1ufzA12 SER 17 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 1ufzA12 SER 18 H 0.02 0.10 0.11 -0.55 8.46 8.13 1ufzA12 SER 18 HA 0.01 0.19 0.63 -0.75 4.49 4.56 1ufzA12 SER 18 HB2 0.01 0.04 0.03 -0.04 3.95 3.98 1ufzA12 SER 18 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 1ufzA12 ASN 19 H 0.02 0.11 0.14 -0.55 8.53 8.25 1ufzA12 ASN 19 HA 0.01 0.33 0.87 -0.75 4.76 5.22 1ufzA12 ASN 19 HB2 0.02 -0.09 0.02 -0.04 2.88 2.79 1ufzA12 ASN 19 HB3 0.02 -0.12 0.07 -0.04 2.79 2.71 1ufzA12 ASN 19 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.90 1ufzA12 ASN 19 HD22 0.01 0.09 -0.05 -0.04 7.74 7.75 1ufzA12 SER 20 H 0.02 0.20 0.13 -0.55 8.46 8.26 1ufzA12 SER 20 HA 0.02 0.18 0.50 -0.75 4.49 4.44 1ufzA12 SER 20 HB2 0.01 -0.03 0.17 -0.04 3.95 4.07 1ufzA12 SER 20 HB3 0.01 0.06 -0.03 -0.04 3.93 3.94 1ufzA12 LEU 21 H 0.04 0.09 0.04 -0.55 8.37 7.99 1ufzA12 LEU 21 HA 0.12 0.14 0.36 -0.75 4.35 4.21 1ufzA12 LEU 21 HB2 0.03 -0.08 0.13 -0.04 1.64 1.68 1ufzA12 LEU 21 HB3 0.03 0.09 -0.01 -0.04 1.64 1.71 1ufzA12 LEU 21 HG 0.07 0.02 0.03 -0.04 1.64 1.72 1ufzA12 LEU 21 HD13 0.03 -0.01 0.06 -0.04 0.93 0.97 1ufzA12 LEU 21 HD23 0.03 0.03 0.00 -0.04 0.89 0.91 1ufzA12 LEU 22 H 0.03 0.03 -0.18 -0.55 8.37 7.70 1ufzA12 LEU 22 HA 0.01 0.09 0.27 -0.75 4.35 3.97 1ufzA12 LEU 22 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 1ufzA12 LEU 22 HB3 0.02 -0.02 0.02 -0.04 1.64 1.61 1ufzA12 LEU 22 HG 0.01 0.05 -0.06 -0.04 1.64 1.60 1ufzA12 LEU 22 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1ufzA12 LEU 22 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1ufzA12 ASN 23 H 0.04 0.25 -0.28 -0.55 8.53 7.99 1ufzA12 ASN 23 HA 0.04 -0.05 0.31 -0.75 4.76 4.31 1ufzA12 ASN 23 HB2 0.03 0.11 0.22 -0.04 2.88 3.21 1ufzA12 ASN 23 HB3 0.05 0.08 0.16 -0.04 2.79 3.04 1ufzA12 ASN 23 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1ufzA12 ASN 23 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1ufzA12 HIS 24 H 0.14 0.72 -0.07 -0.55 8.41 8.65 1ufzA12 HIS 24 HA 0.01 -0.05 0.35 -0.75 4.63 4.18 1ufzA12 HIS 24 HB2 -0.00 -0.03 0.11 -0.04 3.26 3.30 1ufzA12 HIS 24 HB3 0.00 0.07 0.23 -0.04 3.20 3.47 1ufzA12 HIS 24 HD2 -0.00 0.00 0.02 -0.04 6.97 6.94 1ufzA12 HIS 24 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.64 1ufzA12 GLN 25 H 0.00 0.71 -0.06 -0.55 8.47 8.57 1ufzA12 GLN 25 HA -0.18 -0.11 0.33 -0.75 4.36 3.65 1ufzA12 GLN 25 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 1ufzA12 GLN 25 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.93 1ufzA12 GLN 25 HG2 -0.07 -0.00 0.08 -0.04 2.40 2.37 1ufzA12 GLN 25 HG3 -0.08 -0.07 0.01 -0.04 2.39 2.21 1ufzA12 GLN 25 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.88 1ufzA12 GLN 25 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1ufzA12 LEU 26 H 0.04 0.48 -0.50 -0.55 8.37 7.84 1ufzA12 LEU 26 HA 0.07 -0.06 0.40 -0.75 4.35 4.01 1ufzA12 LEU 26 HB2 0.05 0.18 -0.16 -0.04 1.64 1.67 1ufzA12 LEU 26 HB3 0.09 -0.21 0.04 -0.04 1.64 1.52 1ufzA12 LEU 26 HG 0.11 0.35 0.06 -0.04 1.64 2.12 1ufzA12 LEU 26 HD13 0.15 -0.04 -0.03 -0.04 0.93 0.96 1ufzA12 LEU 26 HD23 0.19 -0.07 0.05 -0.04 0.89 1.02 1ufzA12 SER 27 H 0.05 0.04 0.15 -0.55 8.46 8.16 1ufzA12 SER 27 HA 0.01 0.23 0.60 -0.75 4.49 4.57 1ufzA12 SER 27 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 1ufzA12 SER 27 HB3 0.00 -0.12 0.06 -0.04 3.93 3.83 1ufzA12 GLU 28 H 0.00 0.19 0.16 -0.55 8.60 8.40 1ufzA12 GLU 28 HA 0.01 0.14 0.35 -0.75 4.29 4.04 1ufzA12 GLU 28 HB2 -0.00 0.02 0.19 -0.04 2.09 2.25 1ufzA12 GLU 28 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 1ufzA12 GLU 28 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 1ufzA12 GLU 28 HG3 0.00 0.00 0.08 -0.04 2.34 2.39 1ufzA12 ILE 29 H -0.02 0.07 -0.17 -0.55 8.25 7.58 1ufzA12 ILE 29 HA -0.05 0.08 0.38 -0.75 4.18 3.84 1ufzA12 ILE 29 HB -0.04 -0.08 0.10 -0.04 1.89 1.83 1ufzA12 ILE 29 HG12 -0.03 0.07 0.03 -0.04 1.49 1.52 1ufzA12 ILE 29 HG13 -0.03 -0.02 0.03 -0.04 1.21 1.16 1ufzA12 ILE 29 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.75 1ufzA12 ILE 29 HD13 -0.02 0.00 0.04 -0.04 0.88 0.86 1ufzA12 ASP 30 H -0.05 0.00 -0.12 -0.55 8.40 7.68 1ufzA12 ASP 30 HA -0.39 0.02 0.32 -0.75 4.63 3.82 1ufzA12 ASP 30 HB2 0.05 0.14 0.13 -0.04 2.71 2.99 1ufzA12 ASP 30 HB3 0.21 0.05 0.06 -0.04 2.70 2.99 1ufzA12 GLN 31 H -0.01 0.78 -0.32 -0.55 8.47 8.38 1ufzA12 GLN 31 HA 0.03 -0.01 0.35 -0.75 4.36 3.98 1ufzA12 GLN 31 HB2 0.04 0.10 0.09 -0.04 2.15 2.33 1ufzA12 GLN 31 HB3 0.12 -0.06 0.01 -0.04 2.02 2.05 1ufzA12 GLN 31 HG2 0.05 -0.09 0.02 -0.04 2.40 2.34 1ufzA12 GLN 31 HG3 0.04 0.20 -0.05 -0.04 2.39 2.53 1ufzA12 GLN 31 HE21 0.17 -0.06 -0.01 -0.04 6.97 7.03 1ufzA12 GLN 31 HE22 0.15 -0.03 -0.01 -0.04 7.69 7.76 1ufzA12 ALA 32 H 0.01 0.70 0.13 -0.55 8.40 8.70 1ufzA12 ALA 32 HA 0.09 -0.04 0.37 -0.75 4.34 4.01 1ufzA12 ALA 32 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1ufzA12 ARG 33 H -0.15 0.68 -0.21 -0.55 8.46 8.22 1ufzA12 ARG 33 HA -0.10 -0.02 0.34 -0.75 4.34 3.80 1ufzA12 ARG 33 HB2 -0.84 0.18 0.19 -0.04 1.90 1.39 1ufzA12 ARG 33 HB3 -0.46 -0.07 -0.00 -0.04 1.80 1.23 1ufzA12 ARG 33 HG2 -0.18 -0.04 -0.01 -0.04 1.67 1.40 1ufzA12 ARG 33 HG3 -0.22 0.18 -0.05 -0.04 1.67 1.55 1ufzA12 ARG 33 HD2 -0.34 -0.12 -0.23 -0.04 3.22 2.49 1ufzA12 ARG 33 HD3 -0.58 0.04 -0.03 -0.04 3.22 2.61 1ufzA12 LEU 34 H -0.23 0.81 0.13 -0.55 8.37 8.54 1ufzA12 LEU 34 HA 0.20 -0.11 0.41 -0.75 4.35 4.09 1ufzA12 LEU 34 HB2 0.26 0.06 0.16 -0.04 1.64 2.08 1ufzA12 LEU 34 HB3 -0.04 0.15 0.23 -0.04 1.64 1.94 1ufzA12 LEU 34 HG 0.02 0.05 0.02 -0.04 1.64 1.70 1ufzA12 LEU 34 HD13 -0.24 -0.03 -0.16 -0.04 0.93 0.45 1ufzA12 LEU 34 HD23 0.14 -0.03 0.10 -0.04 0.89 1.06 1ufzA12 TYR 35 H 0.09 0.69 -0.11 -0.55 8.29 8.41 1ufzA12 TYR 35 HA 0.04 -0.09 0.47 -0.75 4.56 4.22 1ufzA12 TYR 35 HB2 -0.00 0.19 0.15 -0.04 3.06 3.36 1ufzA12 TYR 35 HB3 0.01 -0.01 -0.03 -0.04 2.98 2.91 1ufzA12 TYR 35 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.07 1ufzA12 TYR 35 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 1ufzA12 SER 36 H 0.10 0.93 0.09 -0.55 8.46 9.04 1ufzA12 SER 36 HA 0.08 -0.02 0.38 -0.75 4.49 4.17 1ufzA12 SER 36 HB2 0.01 0.17 0.14 -0.04 3.95 4.23 1ufzA12 SER 36 HB3 0.00 -0.08 -0.01 -0.04 3.93 3.80 1ufzA12 CYS 37 H 0.07 0.53 -0.48 -0.55 8.50 8.07 1ufzA12 CYS 37 HA 0.05 0.09 0.78 -0.75 4.58 4.75 1ufzA12 CYS 37 HB2 0.12 0.15 0.14 -0.04 2.97 3.35 1ufzA12 CYS 37 HB3 0.11 -0.15 0.02 -0.04 2.97 2.91 1ufzA12 LEU 38 H 0.08 1.14 0.35 -0.55 8.37 9.39 1ufzA12 LEU 38 HA 0.07 -0.07 0.35 -0.75 4.35 3.94 1ufzA12 LEU 38 HB2 0.01 0.26 0.15 -0.04 1.64 2.02 1ufzA12 LEU 38 HB3 0.05 0.00 0.11 -0.04 1.64 1.77 1ufzA12 LEU 38 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 1ufzA12 LEU 38 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1ufzA12 LEU 38 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.81 1ufzA12 ASP 39 H 0.13 0.53 0.01 -0.55 8.40 8.53 1ufzA12 ASP 39 HA 0.09 -0.02 0.25 -0.75 4.63 4.20 1ufzA12 ASP 39 HB2 0.13 0.23 0.12 -0.04 2.71 3.15 1ufzA12 ASP 39 HB3 0.11 0.05 -0.11 -0.04 2.70 2.71 1ufzA12 HIS 40 H 0.18 0.40 -0.91 -0.55 8.41 7.54 1ufzA12 HIS 40 HA 0.03 0.04 0.47 -0.75 4.63 4.42 1ufzA12 HIS 40 HB2 0.04 0.14 0.23 -0.04 3.26 3.63 1ufzA12 HIS 40 HB3 0.04 -0.13 0.27 -0.04 3.20 3.33 1ufzA12 HIS 40 HD2 0.02 0.04 0.04 -0.04 6.97 7.03 1ufzA12 HIS 40 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 1ufzA12 MET 41 H 0.16 0.33 0.20 -0.55 8.47 8.60 1ufzA12 MET 41 HA 0.02 0.03 0.50 -0.75 4.52 4.32 1ufzA12 MET 41 HB2 0.09 0.03 0.12 -0.04 2.15 2.35 1ufzA12 MET 41 HB3 0.05 0.00 -0.02 -0.04 2.03 2.02 1ufzA12 MET 41 HG2 0.04 0.00 0.07 -0.04 2.63 2.71 1ufzA12 MET 41 HG3 0.08 0.01 0.05 -0.04 2.56 2.65 1ufzA12 MET 41 HE3 0.05 -0.00 -0.04 -0.04 2.10 2.07 1ufzA12 ARG 42 H 0.06 1.11 -0.35 -0.55 8.46 8.72 1ufzA12 ARG 42 HA 0.02 -0.01 0.51 -0.75 4.34 4.10 1ufzA12 ARG 42 HB2 0.06 0.04 -0.54 -0.04 1.90 1.43 1ufzA12 ARG 42 HB3 0.04 0.08 -0.18 -0.04 1.80 1.70 1ufzA12 ARG 42 HG2 0.03 0.08 -0.01 -0.04 1.67 1.73 1ufzA12 ARG 42 HG3 0.04 -0.12 -0.10 -0.04 1.67 1.45 1ufzA12 ARG 42 HD2 0.05 0.05 -0.10 -0.04 3.22 3.18 1ufzA12 ARG 42 HD3 0.03 0.09 -0.08 -0.04 3.22 3.23 1ufzA12 GLU 43 H -0.01 0.45 -0.36 -0.55 8.60 8.14 1ufzA12 GLU 43 HA -0.01 0.13 0.69 -0.75 4.29 4.35 1ufzA12 GLU 43 HB2 -0.04 0.32 0.30 -0.04 2.09 2.63 1ufzA12 GLU 43 HB3 -0.06 -0.07 0.01 -0.04 1.99 1.83 1ufzA12 GLU 43 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.25 1ufzA12 GLU 43 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.28 1ufzA12 VAL 44 H -0.05 0.15 -0.04 -0.55 8.24 7.75 1ufzA12 VAL 44 HA -0.04 0.19 0.78 -0.75 4.13 4.30 1ufzA12 VAL 44 HB -0.05 -0.09 0.15 -0.04 2.12 2.09 1ufzA12 VAL 44 HG13 -0.03 -0.00 -0.03 -0.04 0.97 0.87 1ufzA12 VAL 44 HG23 -0.17 0.02 -0.05 -0.04 0.95 0.71 1ufzA12 LEU 45 H -0.01 0.46 0.22 -0.55 8.37 8.49 1ufzA12 LEU 45 HA 0.00 0.14 0.79 -0.75 4.35 4.54 1ufzA12 LEU 45 HB2 0.02 0.11 0.20 -0.04 1.64 1.92 1ufzA12 LEU 45 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 1ufzA12 LEU 45 HG 0.01 0.05 -0.04 -0.04 1.64 1.61 1ufzA12 LEU 45 HD13 0.01 -0.01 0.08 -0.04 0.93 0.97 1ufzA12 LEU 45 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1ufzA12 GLY 46 H 0.01 0.58 0.41 -0.55 8.43 8.89 1ufzA12 GLY 46 HA2 0.01 0.25 0.22 -0.51 4.01 3.99 1ufzA12 GLY 46 HA3 0.02 0.02 0.38 -0.51 4.01 3.91 1ufzA12 ASP 47 H 0.00 -0.09 -1.30 -0.55 8.40 6.46 1ufzA12 ASP 47 HA 0.00 -0.03 0.22 -0.75 4.63 4.07 1ufzA12 ASP 47 HB2 -0.00 0.08 -0.11 -0.04 2.71 2.63 1ufzA12 ASP 47 HB3 -0.00 -0.08 -0.09 -0.04 2.70 2.49 1ufzA12 ALA 48 H 0.00 0.56 -0.09 -0.55 8.40 8.33 1ufzA12 ALA 48 HA 0.00 0.13 0.93 -0.75 4.34 4.66 1ufzA12 ALA 48 HB3 0.00 -0.05 0.04 -0.04 1.41 1.37 1ufzA12 VAL 49 H 0.01 0.21 0.05 -0.55 8.24 7.96 1ufzA12 VAL 49 HA 0.01 0.04 0.43 -0.75 4.13 3.85 1ufzA12 VAL 49 HB 0.01 -0.06 0.04 -0.04 2.12 2.06 1ufzA12 VAL 49 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 1ufzA12 VAL 49 HG23 0.01 -0.02 -0.38 -0.04 0.95 0.52 1ufzA12 PRO 50 HA 0.01 0.28 0.46 -0.51 4.44 4.68 1ufzA12 PRO 50 HB2 0.01 -0.29 0.16 -0.04 2.28 2.11 1ufzA12 PRO 50 HB3 0.01 0.14 0.13 -0.04 2.02 2.25 1ufzA12 PRO 50 HG2 0.00 -0.17 0.01 -0.04 2.03 1.83 1ufzA12 PRO 50 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 1ufzA12 PRO 50 HD2 0.00 0.03 0.09 -0.04 3.68 3.77 1ufzA12 PRO 50 HD3 0.00 0.23 0.19 -0.04 3.65 4.03 1ufzA12 ASP 51 H 0.01 0.09 0.15 -0.55 8.40 8.10 1ufzA12 ASP 51 HA 0.02 0.26 0.73 -0.75 4.63 4.88 1ufzA12 ASP 51 HB2 0.01 -0.00 -0.01 -0.04 2.71 2.66 1ufzA12 ASP 51 HB3 0.02 0.13 0.05 -0.04 2.70 2.87 1ufzA12 ASP 52 H 0.00 0.15 0.12 -0.55 8.40 8.13 1ufzA12 ASP 52 HA -0.01 0.08 0.32 -0.75 4.63 4.27 1ufzA12 ASP 52 HB2 -0.00 0.00 0.17 -0.04 2.71 2.84 1ufzA12 ASP 52 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 1ufzA12 ILE 53 H -0.00 0.11 -0.23 -0.55 8.25 7.58 1ufzA12 ILE 53 HA -0.01 0.06 0.27 -0.75 4.18 3.74 1ufzA12 ILE 53 HB 0.00 -0.02 -0.11 -0.04 1.89 1.72 1ufzA12 ILE 53 HG12 -0.01 0.03 0.02 -0.04 1.49 1.49 1ufzA12 ILE 53 HG13 -0.00 -0.08 0.02 -0.04 1.21 1.11 1ufzA12 ILE 53 HG23 0.00 0.02 -0.16 -0.04 0.93 0.75 1ufzA12 ILE 53 HD13 -0.00 0.03 0.00 -0.04 0.88 0.87 1ufzA12 LEU 54 H 0.00 0.21 -0.69 -0.55 8.37 7.34 1ufzA12 LEU 54 HA 0.01 0.04 0.50 -0.75 4.35 4.15 1ufzA12 LEU 54 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 1ufzA12 LEU 54 HB3 0.03 -0.13 -0.03 -0.04 1.64 1.48 1ufzA12 LEU 54 HG 0.01 0.23 -0.09 -0.04 1.64 1.76 1ufzA12 LEU 54 HD13 0.02 0.01 -0.25 -0.04 0.93 0.67 1ufzA12 LEU 54 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.72 1ufzA12 THR 55 H -0.00 0.86 0.15 -0.55 8.28 8.74 1ufzA12 THR 55 HA -0.00 -0.07 0.36 -0.75 4.39 3.92 1ufzA12 THR 55 HB -0.02 0.01 0.11 -0.04 4.32 4.38 1ufzA12 THR 55 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.11 1ufzA12 GLU 56 H -0.03 0.86 -0.35 -0.55 8.60 8.54 1ufzA12 GLU 56 HA -0.07 -0.01 0.36 -0.75 4.29 3.81 1ufzA12 GLU 56 HB2 -0.04 0.10 -0.03 -0.04 2.09 2.09 1ufzA12 GLU 56 HB3 -0.06 0.05 -0.08 -0.04 1.99 1.86 1ufzA12 GLU 56 HG2 -0.07 -0.00 -0.04 -0.04 2.34 2.19 1ufzA12 GLU 56 HG3 -0.06 -0.05 -0.06 -0.04 2.34 2.13 1ufzA12 ALA 57 H -0.04 0.46 -0.02 -0.55 8.40 8.25 1ufzA12 ALA 57 HA -0.13 0.03 0.34 -0.75 4.34 3.83 1ufzA12 ALA 57 HB3 0.03 0.02 0.14 -0.04 1.41 1.55 1ufzA12 ILE 58 H -0.02 0.55 -0.38 -0.55 8.25 7.84 1ufzA12 ILE 58 HA 0.04 -0.14 0.35 -0.75 4.18 3.67 1ufzA12 ILE 58 HB 0.01 0.35 0.20 -0.04 1.89 2.41 1ufzA12 ILE 58 HG12 0.11 -0.12 -0.02 -0.04 1.49 1.41 1ufzA12 ILE 58 HG13 0.06 -0.00 -0.06 -0.04 1.21 1.17 1ufzA12 ILE 58 HG23 0.18 -0.07 -0.03 -0.04 0.93 0.97 1ufzA12 ILE 58 HD13 0.05 0.02 -0.17 -0.04 0.88 0.74 1ufzA12 LEU 59 H -0.13 0.58 0.07 -0.55 8.37 8.33 1ufzA12 LEU 59 HA -0.39 -0.09 0.49 -0.75 4.35 3.61 1ufzA12 LEU 59 HB2 -0.14 0.09 0.09 -0.04 1.64 1.64 1ufzA12 LEU 59 HB3 -0.18 -0.03 0.14 -0.04 1.64 1.53 1ufzA12 LEU 59 HG -0.12 0.01 0.15 -0.04 1.64 1.63 1ufzA12 LEU 59 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 1ufzA12 LEU 59 HD23 -0.12 -0.01 0.02 -0.04 0.89 0.74 1ufzA12 LYS 60 H -0.26 0.34 -0.82 -0.55 8.42 7.13 1ufzA12 LYS 60 HA -0.25 0.03 0.46 -0.75 4.32 3.81 1ufzA12 LYS 60 HB2 -0.28 -0.02 -0.08 -0.04 1.87 1.45 1ufzA12 LYS 60 HB3 -0.89 0.12 0.09 -0.04 1.79 1.07 1ufzA12 LYS 60 HG2 -0.22 -0.03 -0.01 -0.04 1.46 1.15 1ufzA12 LYS 60 HG3 -0.26 -0.00 0.12 -0.04 1.46 1.27 1ufzA12 LYS 60 HD2 -0.12 -0.04 -0.10 -0.04 1.69 1.39 1ufzA12 LYS 60 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.52 1ufzA12 LYS 60 HE2 -0.13 0.03 0.02 -0.04 2.99 2.87 1ufzA12 LYS 60 HE3 -0.14 0.01 -0.15 -0.04 2.99 2.67 1ufzA12 HIS 61 H -0.23 0.43 -0.40 -0.55 8.41 7.66 1ufzA12 HIS 61 HA -0.04 0.18 0.65 -0.75 4.63 4.67 1ufzA12 HIS 61 HB2 -0.01 -0.15 0.00 -0.04 3.26 3.06 1ufzA12 HIS 61 HB3 -0.01 -0.02 0.08 -0.04 3.20 3.21 1ufzA12 HIS 61 HD2 -0.00 -0.17 -0.07 -0.04 6.97 6.69 1ufzA12 HIS 61 HE1 -0.02 0.01 -0.09 -0.04 7.75 7.60 1ufzA12 LYS 62 H -0.17 0.27 -0.22 -0.55 8.42 7.75 1ufzA12 LYS 62 HA -0.50 -0.04 0.34 -0.75 4.32 3.37 1ufzA12 LYS 62 HB2 0.02 -0.01 -0.26 -0.04 1.87 1.58 1ufzA12 LYS 62 HB3 0.07 -0.00 0.19 -0.04 1.79 2.01 1ufzA12 LYS 62 HG2 -0.19 0.03 0.08 -0.04 1.46 1.34 1ufzA12 LYS 62 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 1ufzA12 LYS 62 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1ufzA12 LYS 62 HD3 0.10 -0.02 0.02 -0.04 1.68 1.75 1ufzA12 LYS 62 HE2 0.39 -0.04 -0.02 -0.04 2.99 3.28 1ufzA12 LYS 62 HE3 -0.62 0.03 -0.02 -0.04 2.99 2.34 1ufzA12 PHE 63 H -0.35 0.34 -0.23 -0.55 8.34 7.55 1ufzA12 PHE 63 HA 0.03 -0.16 0.31 -0.75 4.62 4.05 1ufzA12 PHE 63 HB2 0.04 0.29 0.27 -0.04 3.15 3.71 1ufzA12 PHE 63 HB3 0.03 -0.08 0.04 -0.04 3.06 3.01 1ufzA12 PHE 63 HD2 0.02 0.05 -0.12 -0.04 7.28 7.19 1ufzA12 PHE 63 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 1ufzA12 PHE 63 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 1ufzA12 ASP 64 H 0.14 0.04 -0.06 -0.55 8.40 7.97 1ufzA12 ASP 64 HA 0.09 0.18 0.61 -0.75 4.63 4.75 1ufzA12 ASP 64 HB2 0.13 0.53 -0.29 -0.04 2.71 3.04 1ufzA12 ASP 64 HB3 0.10 -0.18 0.19 -0.04 2.70 2.76 1ufzA12 VAL 65 H 0.08 0.25 0.03 -0.55 8.24 8.05 1ufzA12 VAL 65 HA 0.10 0.04 0.31 -0.75 4.13 3.82 1ufzA12 VAL 65 HB -0.03 0.01 0.13 -0.04 2.12 2.19 1ufzA12 VAL 65 HG13 0.18 0.02 -0.05 -0.04 0.97 1.08 1ufzA12 VAL 65 HG23 0.07 0.03 0.07 -0.04 0.95 1.07 1ufzA12 GLN 66 H 0.01 0.12 -0.19 -0.55 8.47 7.87 1ufzA12 GLN 66 HA 0.03 0.07 0.33 -0.75 4.36 4.03 1ufzA12 GLN 66 HB2 0.00 -0.03 0.07 -0.04 2.15 2.14 1ufzA12 GLN 66 HB3 -0.01 0.07 -0.05 -0.04 2.02 2.00 1ufzA12 GLN 66 HG2 0.01 -0.01 0.06 -0.04 2.40 2.42 1ufzA12 GLN 66 HG3 -0.00 0.03 0.03 -0.04 2.39 2.41 1ufzA12 GLN 66 HE21 0.03 -0.01 0.04 -0.04 6.97 6.98 1ufzA12 GLN 66 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1ufzA12 LYS 67 H -0.01 0.16 -0.26 -0.55 8.42 7.75 1ufzA12 LYS 67 HA -0.09 0.07 0.59 -0.75 4.32 4.13 1ufzA12 LYS 67 HB2 -0.12 -0.02 0.08 -0.04 1.87 1.76 1ufzA12 LYS 67 HB3 -0.21 0.06 0.15 -0.04 1.79 1.75 1ufzA12 LYS 67 HG2 -0.71 0.06 -0.06 -0.04 1.46 0.71 1ufzA12 LYS 67 HG3 -0.41 -0.07 -0.12 -0.04 1.46 0.82 1ufzA12 LYS 67 HD2 -0.13 -0.03 0.00 -0.04 1.69 1.50 1ufzA12 LYS 67 HD3 -0.14 0.01 -0.00 -0.04 1.68 1.51 1ufzA12 LYS 67 HE2 -0.14 0.03 -0.02 -0.04 2.99 2.81 1ufzA12 LYS 67 HE3 -0.19 -0.00 -0.05 -0.04 2.99 2.71 1ufzA12 ALA 68 H 0.07 0.79 0.10 -0.55 8.40 8.81 1ufzA12 ALA 68 HA 0.36 0.06 0.26 -0.75 4.34 4.27 1ufzA12 ALA 68 HB3 0.18 0.01 -0.28 -0.04 1.41 1.28 1ufzA12 LEU 69 H 0.05 0.96 -0.51 -0.55 8.37 8.33 1ufzA12 LEU 69 HA 0.05 -0.02 0.50 -0.75 4.35 4.14 1ufzA12 LEU 69 HB2 0.06 0.24 0.10 -0.04 1.64 2.00 1ufzA12 LEU 69 HB3 0.04 0.00 0.02 -0.04 1.64 1.67 1ufzA12 LEU 69 HG 0.09 -0.09 -0.01 -0.04 1.64 1.58 1ufzA12 LEU 69 HD13 0.18 -0.02 -0.17 -0.04 0.93 0.88 1ufzA12 LEU 69 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1ufzA12 SER 70 H 0.00 0.49 0.17 -0.55 8.46 8.58 1ufzA12 SER 70 HA 0.00 -0.01 0.39 -0.75 4.49 4.12 1ufzA12 SER 70 HB2 -0.01 0.11 0.26 -0.04 3.95 4.27 1ufzA12 SER 70 HB3 -0.04 0.02 0.09 -0.04 3.93 3.96 1ufzA12 VAL 71 H -0.01 0.89 -0.41 -0.55 8.24 8.16 1ufzA12 VAL 71 HA 0.01 0.05 0.53 -0.75 4.13 3.97 1ufzA12 VAL 71 HB 0.11 0.02 -0.06 -0.04 2.12 2.15 1ufzA12 VAL 71 HG13 0.18 -0.01 -0.11 -0.04 0.97 0.99 1ufzA12 VAL 71 HG23 -0.23 -0.02 -0.11 -0.04 0.95 0.54 1ufzA12 VAL 72 H 0.06 0.62 -0.01 -0.55 8.24 8.36 1ufzA12 VAL 72 HA 0.04 -0.04 0.54 -0.75 4.13 3.91 1ufzA12 VAL 72 HB 0.05 0.07 0.40 -0.04 2.12 2.60 1ufzA12 VAL 72 HG13 0.03 -0.05 -0.07 -0.04 0.97 0.83 1ufzA12 VAL 72 HG23 0.06 -0.09 0.07 -0.04 0.95 0.94 1ufzA12 LEU 73 H 0.02 1.17 0.13 -0.55 8.37 9.14 1ufzA12 LEU 73 HA 0.01 -0.02 0.32 -0.75 4.35 3.91 1ufzA12 LEU 73 HB2 0.01 0.07 0.10 -0.04 1.64 1.78 1ufzA12 LEU 73 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 1ufzA12 LEU 73 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1ufzA12 LEU 73 HD13 0.02 -0.04 -0.21 -0.04 0.93 0.66 1ufzA12 LEU 73 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1ufzA12 GLU 74 H 0.01 0.34 -0.35 -0.55 8.60 8.06 1ufzA12 GLU 74 HA 0.01 0.04 0.40 -0.75 4.29 3.99 1ufzA12 GLU 74 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 1ufzA12 GLU 74 HB3 0.00 -0.04 0.02 -0.04 1.99 1.94 1ufzA12 GLU 74 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 1ufzA12 GLU 74 HG3 0.00 0.26 0.17 -0.04 2.34 2.73 1ufzA12 GLN 75 H 0.02 0.55 -0.07 -0.55 8.47 8.43 1ufzA12 GLN 75 HA 0.01 -0.02 0.38 -0.75 4.36 3.97 1ufzA12 GLN 75 HB2 0.03 0.27 0.28 -0.04 2.15 2.69 1ufzA12 GLN 75 HB3 0.02 -0.07 0.15 -0.04 2.02 2.07 1ufzA12 GLN 75 HG2 0.01 -0.02 0.07 -0.04 2.40 2.41 1ufzA12 GLN 75 HG3 0.02 -0.01 0.03 -0.04 2.39 2.39 1ufzA12 GLN 75 HE21 0.00 0.01 -0.01 -0.04 6.97 6.92 1ufzA12 GLN 75 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 1ufzA12 ASP 76 H 0.01 0.79 0.08 -0.55 8.40 8.73 1ufzA12 ASP 76 HA 0.01 -0.07 0.35 -0.75 4.63 4.16 1ufzA12 ASP 76 HB2 0.01 -0.08 0.07 -0.04 2.71 2.68 1ufzA12 ASP 76 HB3 0.01 0.15 0.05 -0.04 2.70 2.87 1ufzA12 GLY 77 H 0.01 0.43 -0.46 -0.55 8.43 7.86 1ufzA12 GLY 77 HA2 0.00 -0.09 0.34 -0.51 4.01 3.75 1ufzA12 GLY 77 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 1ufzA12 SER 78 H 0.00 0.67 -0.57 -0.55 8.46 8.03 1ufzA12 SER 78 HA 0.00 -0.02 0.37 -0.75 4.49 4.09 1ufzA12 SER 78 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 1ufzA12 SER 78 HB3 0.00 -0.17 0.04 -0.04 3.93 3.76 1ufzA12 GLY 79 H 0.00 0.52 0.01 -0.55 8.43 8.42 1ufzA12 GLY 79 HA2 0.00 -0.14 0.32 -0.51 4.01 3.68 1ufzA12 GLY 79 HA3 0.00 -0.06 0.33 -0.51 4.01 3.78 1ufzA12 PRO 80 HA 0.00 -0.10 0.56 -0.51 4.44 4.39 1ufzA12 PRO 80 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 1ufzA12 PRO 80 HB3 0.00 -0.08 0.07 -0.04 2.02 1.97 1ufzA12 PRO 80 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1ufzA12 PRO 80 HG3 0.00 -0.08 0.02 -0.04 2.03 1.94 1ufzA12 PRO 80 HD2 0.00 0.28 -0.10 -0.04 3.68 3.81 1ufzA12 PRO 80 HD3 0.00 -0.04 0.10 -0.04 3.65 3.67 1ufzA12 SER 81 H 0.00 -0.03 0.17 -0.55 8.46 8.05 1ufzA12 SER 81 HA 0.00 -0.15 0.46 -0.75 4.49 4.05 1ufzA12 SER 81 HB2 0.00 0.09 -0.39 -0.04 3.95 3.61 1ufzA12 SER 81 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 1ufzA12 SER 82 H 0.00 -0.01 0.17 -0.55 8.46 8.07 1ufzA12 SER 82 HA 0.00 0.38 0.89 -0.75 4.49 5.01 1ufzA12 SER 82 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 1ufzA12 SER 82 HB3 -0.00 -0.05 -0.02 -0.04 3.93 3.82 1ufzA12 GLY 83 H -0.00 0.14 0.06 -0.55 8.43 8.09 1ufzA12 GLY 83 HA2 -0.00 0.02 0.19 -0.51 4.01 3.71 1ufzA12 GLY 83 HA3 -0.00 0.12 0.37 -0.51 4.01 3.98