============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 8 0.840 5.503 5.530 1.271 -99.200 -91.000 TYR 12 0.840 -0.100 -1.073 -10.959 -99.200 -91.000 PHE 14 1.000 5.197 -8.254 -4.895 -99.200 -91.000 HIS 19 0.900 14.125 -11.867 -0.372 -99.200 -91.000 PHE 24 1.000 2.005 -4.765 -1.361 -99.200 -91.000 TRP 42 1.040 14.886 -4.364 -2.197 -99.200 -91.000 TRP6 42 1.020 13.098 -5.770 -2.778 -99.200 -91.000 TYR 44 0.840 10.229 -3.918 7.531 -99.200 -91.000 PHE 47 1.000 -2.162 -5.022 3.943 -99.200 -91.000 PHE 51 1.000 3.217 -7.634 10.370 -99.200 -91.000 TRP 53 1.040 12.696 -5.801 4.628 -99.200 -91.000 TRP6 53 1.020 13.709 -3.738 5.112 -99.200 -91.000 PHE 54 1.000 7.097 -1.512 0.418 -99.200 -91.000 TYR 58 0.840 5.256 -3.930 -8.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uffA6 GLY 1 HA2 0.00 -0.05 0.12 -0.51 4.01 3.57 1uffA6 GLY 1 HA3 0.00 -0.06 0.19 -0.51 4.01 3.63 1uffA6 SER 2 H 0.00 0.04 0.08 -0.55 8.46 8.04 1uffA6 SER 2 HA 0.00 0.06 0.50 -0.75 4.49 4.30 1uffA6 SER 2 HB2 0.00 0.06 -0.01 -0.04 3.95 3.97 1uffA6 SER 2 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1uffA6 SER 3 H 0.01 0.11 0.19 -0.55 8.46 8.22 1uffA6 SER 3 HA 0.01 0.15 0.82 -0.75 4.49 4.72 1uffA6 SER 3 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 1uffA6 SER 3 HB3 0.01 -0.04 0.11 -0.04 3.93 3.96 1uffA6 GLY 4 H 0.01 0.11 0.15 -0.55 8.43 8.16 1uffA6 GLY 4 HA2 0.02 0.07 0.45 -0.51 4.01 4.04 1uffA6 GLY 4 HA3 0.02 0.00 0.32 -0.51 4.01 3.84 1uffA6 SER 5 H 0.02 0.32 0.27 -0.55 8.46 8.52 1uffA6 SER 5 HA 0.04 -0.07 0.48 -0.75 4.49 4.18 1uffA6 SER 5 HB2 0.02 0.07 0.17 -0.04 3.95 4.17 1uffA6 SER 5 HB3 0.02 0.16 -0.28 -0.04 3.93 3.78 1uffA6 SER 6 H 0.07 0.67 0.35 -0.55 8.46 9.01 1uffA6 SER 6 HA 0.05 0.20 0.94 -0.75 4.49 4.92 1uffA6 SER 6 HB2 0.26 -0.05 -0.05 -0.04 3.95 4.07 1uffA6 SER 6 HB3 0.20 0.06 0.03 -0.04 3.93 4.18 1uffA6 GLY 7 H -0.00 0.26 0.21 -0.55 8.43 8.35 1uffA6 GLY 7 HA2 0.12 0.22 1.15 -0.51 4.01 4.98 1uffA6 GLY 7 HA3 0.02 -0.00 0.28 -0.51 4.01 3.80 1uffA6 TYR 8 H 0.13 1.01 0.46 -0.55 8.29 9.34 1uffA6 TYR 8 HA -0.06 0.11 0.93 -0.75 4.56 4.78 1uffA6 TYR 8 HB2 -0.14 0.03 -0.01 -0.04 3.06 2.90 1uffA6 TYR 8 HB3 -0.12 -0.03 -0.21 -0.04 2.98 2.58 1uffA6 TYR 8 HD2 -0.00 -0.11 -0.47 -0.04 7.15 6.53 1uffA6 TYR 8 HE2 0.03 -0.01 -0.15 -0.04 6.85 6.68 1uffA6 ARG 9 H -0.05 0.39 0.18 -0.55 8.46 8.42 1uffA6 ARG 9 HA -0.11 0.26 0.94 -0.75 4.34 4.68 1uffA6 ARG 9 HB2 -0.07 -0.01 0.05 -0.04 1.90 1.83 1uffA6 ARG 9 HB3 -0.06 0.07 0.16 -0.04 1.80 1.92 1uffA6 ARG 9 HG2 -0.07 0.06 -0.20 -0.04 1.67 1.43 1uffA6 ARG 9 HG3 -0.07 -0.05 -0.03 -0.04 1.67 1.48 1uffA6 ARG 9 HD2 -0.04 -0.02 -0.12 -0.04 3.22 3.00 1uffA6 ARG 9 HD3 -0.05 0.00 -0.05 -0.04 3.22 3.08 1uffA6 ALA 10 H -0.19 0.45 0.24 -0.55 8.40 8.35 1uffA6 ALA 10 HA -0.12 0.17 0.51 -0.75 4.34 4.14 1uffA6 ALA 10 HB3 -0.14 0.04 -0.08 -0.04 1.41 1.19 1uffA6 LEU 11 H 0.05 0.18 -0.12 -0.55 8.37 7.93 1uffA6 LEU 11 HA -0.16 0.06 0.39 -0.75 4.35 3.88 1uffA6 LEU 11 HB2 0.06 -0.08 0.05 -0.04 1.64 1.62 1uffA6 LEU 11 HB3 -0.49 0.03 -0.02 -0.04 1.64 1.11 1uffA6 LEU 11 HG -0.04 -0.03 -0.05 -0.04 1.64 1.47 1uffA6 LEU 11 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 1uffA6 LEU 11 HD23 -0.13 0.00 -0.03 -0.04 0.89 0.70 1uffA6 TYR 12 H 0.34 0.09 0.01 -0.55 8.29 8.18 1uffA6 TYR 12 HA 0.10 0.24 0.91 -0.75 4.56 5.05 1uffA6 TYR 12 HB2 0.39 -0.05 -0.03 -0.04 3.06 3.34 1uffA6 TYR 12 HB3 0.17 0.10 0.03 -0.04 2.98 3.24 1uffA6 TYR 12 HD2 0.06 -0.01 -0.01 -0.04 7.15 7.16 1uffA6 TYR 12 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 1uffA6 PRO 13 HA 0.04 0.08 0.65 -0.51 4.44 4.70 1uffA6 PRO 13 HB2 -0.01 0.09 0.08 -0.04 2.28 2.40 1uffA6 PRO 13 HB3 0.03 -0.09 0.23 -0.04 2.02 2.16 1uffA6 PRO 13 HG2 0.06 0.06 0.15 -0.04 2.03 2.26 1uffA6 PRO 13 HG3 0.07 0.06 0.14 -0.04 2.03 2.26 1uffA6 PRO 13 HD2 0.25 0.11 0.22 -0.04 3.68 4.22 1uffA6 PRO 13 HD3 0.17 0.18 0.27 -0.04 3.65 4.22 1uffA6 PHE 14 H -0.40 0.40 0.32 -0.55 8.34 8.11 1uffA6 PHE 14 HA -0.27 0.17 0.96 -0.75 4.62 4.73 1uffA6 PHE 14 HB2 -0.47 0.02 -0.10 -0.04 3.15 2.55 1uffA6 PHE 14 HB3 -1.37 -0.03 0.03 -0.04 3.06 1.65 1uffA6 PHE 14 HD2 -0.66 0.01 -0.24 -0.04 7.28 6.35 1uffA6 PHE 14 HE2 -0.12 -0.06 -0.09 -0.04 7.38 7.07 1uffA6 PHE 14 HZ 0.06 -0.06 0.06 -0.04 7.32 7.34 1uffA6 GLU 15 H -1.20 0.22 0.20 -0.55 8.60 7.28 1uffA6 GLU 15 HA -0.11 0.12 0.99 -0.75 4.29 4.54 1uffA6 GLU 15 HB2 -0.25 -0.01 -0.11 -0.04 2.09 1.68 1uffA6 GLU 15 HB3 -0.19 0.02 -0.17 -0.04 1.99 1.60 1uffA6 GLU 15 HG2 -0.06 0.03 -0.06 -0.04 2.34 2.21 1uffA6 GLU 15 HG3 -0.07 0.03 0.07 -0.04 2.34 2.32 1uffA6 ALA 16 H 0.06 0.14 -0.10 -0.55 8.40 7.94 1uffA6 ALA 16 HA 0.31 0.04 0.43 -0.75 4.34 4.37 1uffA6 ALA 16 HB3 0.15 -0.04 -0.38 -0.04 1.41 1.10 1uffA6 ARG 17 H 0.06 0.27 0.22 -0.55 8.46 8.46 1uffA6 ARG 17 HA -0.03 0.06 0.27 -0.75 4.34 3.88 1uffA6 ARG 17 HB2 0.08 -0.08 0.09 -0.04 1.90 1.96 1uffA6 ARG 17 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 1uffA6 ARG 17 HG2 -0.16 0.06 0.09 -0.04 1.67 1.63 1uffA6 ARG 17 HG3 -0.01 0.00 0.11 -0.04 1.67 1.73 1uffA6 ARG 17 HD2 -0.03 0.00 0.02 -0.04 3.22 3.18 1uffA6 ARG 17 HD3 -0.10 -0.00 0.03 -0.04 3.22 3.11 1uffA6 ASN 18 H 0.13 0.01 -0.29 -0.55 8.53 7.84 1uffA6 ASN 18 HA 0.08 0.04 0.25 -0.75 4.76 4.37 1uffA6 ASN 18 HB2 0.05 0.06 -0.40 -0.04 2.88 2.55 1uffA6 ASN 18 HB3 0.06 -0.04 0.14 -0.04 2.79 2.91 1uffA6 ASN 18 HD21 0.04 0.46 0.26 -0.04 7.03 7.74 1uffA6 ASN 18 HD22 0.03 -0.10 0.09 -0.04 7.74 7.72 1uffA6 HIS 19 H 0.12 0.03 0.01 -0.55 8.41 8.02 1uffA6 HIS 19 HA 0.02 0.10 0.35 -0.75 4.63 4.34 1uffA6 HIS 19 HB2 0.01 0.27 0.36 -0.04 3.26 3.87 1uffA6 HIS 19 HB3 0.06 -0.12 -0.19 -0.04 3.20 2.90 1uffA6 HIS 19 HD2 -0.09 -0.02 0.01 -0.04 6.97 6.83 1uffA6 HIS 19 HE1 -0.24 0.00 -0.04 -0.04 7.75 7.42 1uffA6 ASP 20 H 0.04 0.17 0.14 -0.55 8.40 8.20 1uffA6 ASP 20 HA 0.06 0.09 0.39 -0.75 4.63 4.41 1uffA6 ASP 20 HB2 -0.10 -0.05 -0.15 -0.04 2.71 2.37 1uffA6 ASP 20 HB3 -0.08 0.05 0.17 -0.04 2.70 2.79 1uffA6 GLU 21 H 0.07 -0.29 -0.68 -0.55 8.60 7.15 1uffA6 GLU 21 HA 0.17 0.20 0.72 -0.75 4.29 4.63 1uffA6 GLU 21 HB2 0.20 -0.18 -0.04 -0.04 2.09 2.02 1uffA6 GLU 21 HB3 0.30 -0.01 -0.05 -0.04 1.99 2.18 1uffA6 GLU 21 HG2 0.32 0.17 0.21 -0.04 2.34 2.99 1uffA6 GLU 21 HG3 0.22 0.08 0.09 -0.04 2.34 2.69 1uffA6 MET 22 H 0.30 0.21 -0.07 -0.55 8.47 8.36 1uffA6 MET 22 HA 0.19 0.23 0.64 -0.75 4.52 4.82 1uffA6 MET 22 HB2 0.28 -0.04 -0.29 -0.04 2.15 2.07 1uffA6 MET 22 HB3 0.41 0.02 -0.30 -0.04 2.03 2.12 1uffA6 MET 22 HG2 0.14 -0.08 -0.28 -0.04 2.63 2.37 1uffA6 MET 22 HG3 0.09 -0.11 -0.26 -0.04 2.56 2.24 1uffA6 MET 22 HE3 -0.20 -0.01 -0.27 -0.04 2.10 1.58 1uffA6 SER 23 H 0.22 0.25 0.03 -0.55 8.46 8.40 1uffA6 SER 23 HA 0.00 0.19 0.91 -0.75 4.49 4.85 1uffA6 SER 23 HB2 0.04 0.10 0.03 -0.04 3.95 4.08 1uffA6 SER 23 HB3 0.06 -0.24 -0.01 -0.04 3.93 3.69 1uffA6 PHE 24 H -0.52 0.63 0.26 -0.55 8.34 8.16 1uffA6 PHE 24 HA 0.05 0.14 0.62 -0.75 4.62 4.67 1uffA6 PHE 24 HB2 -0.68 0.04 -0.01 -0.04 3.15 2.46 1uffA6 PHE 24 HB3 -0.73 0.06 -0.19 -0.04 3.06 2.16 1uffA6 PHE 24 HD2 -0.15 -0.02 -0.48 -0.04 7.28 6.59 1uffA6 PHE 24 HE2 -0.11 0.06 -0.14 -0.04 7.38 7.15 1uffA6 PHE 24 HZ -0.31 -0.02 -0.08 -0.04 7.32 6.88 1uffA6 ASN 25 H 0.02 0.23 0.12 -0.55 8.53 8.35 1uffA6 ASN 25 HA 0.02 0.09 1.04 -0.75 4.76 5.16 1uffA6 ASN 25 HB2 0.08 -0.03 0.02 -0.04 2.88 2.91 1uffA6 ASN 25 HB3 0.05 0.16 -0.07 -0.04 2.79 2.89 1uffA6 ASN 25 HD21 0.05 0.01 -0.06 -0.04 7.03 7.00 1uffA6 ASN 25 HD22 0.02 -0.00 -0.07 -0.04 7.74 7.65 1uffA6 SER 26 H 0.07 0.04 -0.06 -0.55 8.46 7.97 1uffA6 SER 26 HA 0.04 0.19 0.09 -0.75 4.49 4.05 1uffA6 SER 26 HB2 -0.03 0.10 0.04 -0.04 3.95 4.02 1uffA6 SER 26 HB3 0.04 -0.05 -0.07 -0.04 3.93 3.80 1uffA6 GLY 27 H -0.03 0.31 0.21 -0.55 8.43 8.37 1uffA6 GLY 27 HA2 -0.03 -0.03 0.32 -0.51 4.01 3.76 1uffA6 GLY 27 HA3 -0.01 0.10 0.61 -0.51 4.01 4.21 1uffA6 ASP 28 H -0.07 0.08 0.16 -0.55 8.40 8.02 1uffA6 ASP 28 HA 0.02 0.17 0.91 -0.75 4.63 4.98 1uffA6 ASP 28 HB2 -0.26 0.04 0.07 -0.04 2.71 2.51 1uffA6 ASP 28 HB3 -0.22 -0.01 -0.04 -0.04 2.70 2.40 1uffA6 ILE 29 H 0.03 0.16 0.14 -0.55 8.25 8.03 1uffA6 ILE 29 HA -0.06 0.09 0.55 -0.75 4.18 4.00 1uffA6 ILE 29 HB 0.03 -0.00 0.15 -0.04 1.89 2.02 1uffA6 ILE 29 HG12 -0.00 -0.01 0.00 -0.04 1.49 1.44 1uffA6 ILE 29 HG13 -0.01 0.03 -0.02 -0.04 1.21 1.18 1uffA6 ILE 29 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.75 1uffA6 ILE 29 HD13 -0.04 -0.00 -0.16 -0.04 0.88 0.64 1uffA6 ILE 30 H -0.10 0.94 0.45 -0.55 8.25 8.99 1uffA6 ILE 30 HA -0.06 0.18 0.94 -0.75 4.18 4.48 1uffA6 ILE 30 HB -0.36 0.05 0.11 -0.04 1.89 1.66 1uffA6 ILE 30 HG12 -0.64 0.02 -0.23 -0.04 1.49 0.59 1uffA6 ILE 30 HG13 -0.53 0.14 -0.15 -0.04 1.21 0.64 1uffA6 ILE 30 HG23 -0.43 -0.01 -0.36 -0.04 0.93 0.09 1uffA6 ILE 30 HD13 -1.39 -0.02 -0.17 -0.04 0.88 -0.73 1uffA6 GLN 31 H 0.01 0.43 0.16 -0.55 8.47 8.52 1uffA6 GLN 31 HA 0.04 0.13 0.81 -0.75 4.36 4.58 1uffA6 GLN 31 HB2 0.01 0.07 0.35 -0.04 2.15 2.54 1uffA6 GLN 31 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1uffA6 GLN 31 HG2 0.03 -0.05 -0.01 -0.04 2.40 2.33 1uffA6 GLN 31 HG3 0.03 0.00 0.05 -0.04 2.39 2.44 1uffA6 GLN 31 HE21 0.02 -0.10 -0.23 -0.04 6.97 6.62 1uffA6 GLN 31 HE22 0.02 -0.02 -0.16 -0.04 7.69 7.49 1uffA6 VAL 32 H 0.12 0.23 0.34 -0.55 8.24 8.37 1uffA6 VAL 32 HA -0.05 0.13 0.74 -0.75 4.13 4.20 1uffA6 VAL 32 HB 0.09 -0.06 -0.13 -0.04 2.12 1.98 1uffA6 VAL 32 HG13 -0.22 0.02 -0.21 -0.04 0.97 0.52 1uffA6 VAL 32 HG23 -0.19 -0.00 -0.23 -0.04 0.95 0.49 1uffA6 ASP 33 H -0.07 0.80 0.31 -0.55 8.40 8.89 1uffA6 ASP 33 HA 0.02 0.12 1.06 -0.75 4.63 5.08 1uffA6 ASP 33 HB2 0.00 0.04 0.09 -0.04 2.71 2.81 1uffA6 ASP 33 HB3 0.05 -0.07 -0.02 -0.04 2.70 2.62 1uffA6 GLU 34 H 0.05 0.17 0.09 -0.55 8.60 8.37 1uffA6 GLU 34 HA 0.05 0.21 0.61 -0.75 4.29 4.40 1uffA6 GLU 34 HB2 0.07 -0.03 0.02 -0.04 2.09 2.11 1uffA6 GLU 34 HB3 0.06 0.04 -0.00 -0.04 1.99 2.05 1uffA6 GLU 34 HG2 0.07 0.03 -0.06 -0.04 2.34 2.34 1uffA6 GLU 34 HG3 0.14 -0.02 -0.09 -0.04 2.34 2.33 1uffA6 LYS 35 H 0.05 0.04 -0.17 -0.55 8.42 7.79 1uffA6 LYS 35 HA 0.05 0.19 0.61 -0.75 4.32 4.41 1uffA6 LYS 35 HB2 0.04 0.04 0.04 -0.04 1.87 1.95 1uffA6 LYS 35 HB3 0.04 0.02 0.14 -0.04 1.79 1.95 1uffA6 LYS 35 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 1uffA6 LYS 35 HG3 0.04 0.02 -0.18 -0.04 1.46 1.30 1uffA6 LYS 35 HD2 0.04 -0.04 -0.06 -0.04 1.69 1.59 1uffA6 LYS 35 HD3 0.03 0.06 -0.17 -0.04 1.68 1.56 1uffA6 LYS 35 HE2 0.04 0.06 -0.16 -0.04 2.99 2.89 1uffA6 LYS 35 HE3 0.05 -0.14 -0.14 -0.04 2.99 2.72 1uffA6 THR 36 H 0.07 0.23 -0.84 -0.55 8.28 7.20 1uffA6 THR 36 HA 0.09 0.13 0.92 -0.75 4.39 4.77 1uffA6 THR 36 HB 0.10 0.19 0.07 -0.04 4.32 4.64 1uffA6 THR 36 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 1uffA6 VAL 37 H 0.12 0.14 0.14 -0.55 8.24 8.08 1uffA6 VAL 37 HA 0.15 0.25 0.88 -0.75 4.13 4.66 1uffA6 VAL 37 HB 0.06 0.04 -0.05 -0.04 2.12 2.12 1uffA6 VAL 37 HG13 0.05 0.00 0.00 -0.04 0.97 0.98 1uffA6 VAL 37 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95 1uffA6 GLY 38 H 0.03 0.25 -0.00 -0.55 8.43 8.16 1uffA6 GLY 38 HA2 -0.20 0.02 0.33 -0.51 4.01 3.64 1uffA6 GLY 38 HA3 -0.53 0.03 0.48 -0.51 4.01 3.48 1uffA6 GLU 39 H -0.75 0.10 0.02 -0.55 8.60 7.42 1uffA6 GLU 39 HA -0.20 0.15 0.56 -0.75 4.29 4.04 1uffA6 GLU 39 HB2 -0.40 -0.03 -0.03 -0.04 2.09 1.60 1uffA6 GLU 39 HB3 0.16 -0.02 -0.15 -0.04 1.99 1.95 1uffA6 GLU 39 HG2 -0.66 -0.02 -0.07 -0.04 2.34 1.54 1uffA6 GLU 39 HG3 -0.94 0.01 -0.06 -0.04 2.34 1.30 1uffA6 PRO 40 HA 0.06 0.17 0.56 -0.51 4.44 4.73 1uffA6 PRO 40 HB2 0.07 0.01 0.15 -0.04 2.28 2.47 1uffA6 PRO 40 HB3 0.04 0.06 0.11 -0.04 2.02 2.20 1uffA6 PRO 40 HG2 0.15 -0.02 0.12 -0.04 2.03 2.25 1uffA6 PRO 40 HG3 0.06 0.08 0.10 -0.04 2.03 2.22 1uffA6 PRO 40 HD2 0.25 0.09 0.09 -0.04 3.68 4.07 1uffA6 PRO 40 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 1uffA6 GLY 41 H 0.13 0.12 0.06 -0.55 8.43 8.19 1uffA6 GLY 41 HA2 -0.01 0.18 0.56 -0.51 4.01 4.23 1uffA6 GLY 41 HA3 -0.08 -0.00 0.40 -0.51 4.01 3.82 1uffA6 TRP 42 H 0.20 0.70 -0.44 -0.55 7.97 7.87 1uffA6 TRP 42 HA -0.03 0.11 0.79 -0.75 4.62 4.73 1uffA6 TRP 42 HB2 0.02 -0.08 -0.25 -0.04 3.23 2.87 1uffA6 TRP 42 HB3 0.19 0.01 -0.15 -0.04 3.23 3.25 1uffA6 TRP 42 HD1 -0.03 -0.16 -0.37 -0.04 7.22 6.63 1uffA6 TRP 42 HE1 0.02 -0.02 -0.08 -0.04 10.20 10.08 1uffA6 TRP 42 HE3 0.08 0.08 -0.55 -0.04 7.59 7.17 1uffA6 TRP 42 HZ2 0.09 -0.01 -0.04 -0.04 7.44 7.44 1uffA6 TRP 42 HZ3 0.11 0.04 -0.19 -0.04 7.13 7.05 1uffA6 TRP 42 HH2 0.16 -0.02 -0.04 -0.04 7.19 7.26 1uffA6 LEU 43 H -0.24 0.61 0.20 -0.55 8.37 8.39 1uffA6 LEU 43 HA -0.10 0.24 0.97 -0.75 4.35 4.71 1uffA6 LEU 43 HB2 -0.91 -0.04 -0.06 -0.04 1.64 0.58 1uffA6 LEU 43 HB3 -0.40 0.02 -0.11 -0.04 1.64 1.11 1uffA6 LEU 43 HG -0.13 -0.07 -0.38 -0.04 1.64 1.03 1uffA6 LEU 43 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1uffA6 LEU 43 HD23 -0.06 0.06 -0.01 -0.04 0.89 0.84 1uffA6 TYR 44 H -0.13 0.27 0.15 -0.55 8.29 8.03 1uffA6 TYR 44 HA -0.57 0.21 0.95 -0.75 4.56 4.40 1uffA6 TYR 44 HB2 -2.00 -0.01 -0.02 -0.04 3.06 0.98 1uffA6 TYR 44 HB3 -0.62 0.04 0.12 -0.04 2.98 2.48 1uffA6 TYR 44 HD2 -1.04 0.01 -0.15 -0.04 7.15 5.93 1uffA6 TYR 44 HE2 -0.29 -0.03 -0.15 -0.04 6.85 6.33 1uffA6 GLY 45 H -0.43 0.47 0.32 -0.55 8.43 8.24 1uffA6 GLY 45 HA2 -0.22 0.24 0.77 -0.51 4.01 4.29 1uffA6 GLY 45 HA3 -0.06 -0.06 0.04 -0.51 4.01 3.42 1uffA6 SER 46 H -0.08 0.60 0.23 -0.55 8.46 8.66 1uffA6 SER 46 HA 0.12 0.20 1.18 -0.75 4.49 5.24 1uffA6 SER 46 HB2 0.06 -0.02 0.19 -0.04 3.95 4.14 1uffA6 SER 46 HB3 0.34 0.01 0.03 -0.04 3.93 4.27 1uffA6 PHE 47 H -0.07 1.02 0.39 -0.55 8.34 9.12 1uffA6 PHE 47 HA -0.10 0.17 1.03 -0.75 4.62 4.96 1uffA6 PHE 47 HB2 -0.17 -0.09 -0.08 -0.04 3.15 2.76 1uffA6 PHE 47 HB3 -0.15 0.13 0.06 -0.04 3.06 3.05 1uffA6 PHE 47 HD2 -0.04 0.19 0.11 -0.04 7.28 7.50 1uffA6 PHE 47 HE2 0.01 0.01 0.09 -0.04 7.38 7.44 1uffA6 PHE 47 HZ 0.01 0.01 0.06 -0.04 7.32 7.35 1uffA6 GLN 48 H -1.34 0.15 0.17 -0.55 8.47 6.90 1uffA6 GLN 48 HA -0.37 -0.02 0.39 -0.75 4.36 3.60 1uffA6 GLN 48 HB2 -1.38 0.02 0.17 -0.04 2.15 0.92 1uffA6 GLN 48 HB3 -0.45 0.04 0.03 -0.04 2.02 1.60 1uffA6 GLN 48 HG2 -0.26 0.02 0.08 -0.04 2.40 2.20 1uffA6 GLN 48 HG3 -0.35 -0.01 0.14 -0.04 2.39 2.13 1uffA6 GLN 48 HE21 -0.02 0.01 0.10 -0.04 6.97 7.02 1uffA6 GLN 48 HE22 0.28 -0.01 0.10 -0.04 7.69 8.02 1uffA6 GLY 49 H -0.22 0.07 0.20 -0.55 8.43 7.94 1uffA6 GLY 49 HA2 -0.16 -0.02 0.36 -0.51 4.01 3.68 1uffA6 GLY 49 HA3 -0.16 -0.01 0.39 -0.51 4.01 3.71 1uffA6 ASN 50 H -1.04 0.97 -0.53 -0.55 8.53 7.38 1uffA6 ASN 50 HA -0.31 0.11 0.88 -0.75 4.76 4.69 1uffA6 ASN 50 HB2 0.08 -0.12 -0.09 -0.04 2.88 2.70 1uffA6 ASN 50 HB3 0.11 -0.29 0.02 -0.04 2.79 2.60 1uffA6 ASN 50 HD21 -0.06 -0.16 0.00 -0.04 7.03 6.77 1uffA6 ASN 50 HD22 0.01 -0.17 -0.03 -0.04 7.74 7.51 1uffA6 PHE 51 H -0.07 0.27 0.06 -0.55 8.34 8.05 1uffA6 PHE 51 HA -0.06 0.22 1.06 -0.75 4.62 5.08 1uffA6 PHE 51 HB2 0.04 0.00 0.13 -0.04 3.15 3.28 1uffA6 PHE 51 HB3 -0.10 0.06 0.08 -0.04 3.06 3.06 1uffA6 PHE 51 HD2 -0.03 0.01 -0.01 -0.04 7.28 7.20 1uffA6 PHE 51 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.23 1uffA6 PHE 51 HZ -0.04 -0.05 -0.01 -0.04 7.32 7.19 1uffA6 GLY 52 H 0.05 0.34 0.19 -0.55 8.43 8.46 1uffA6 GLY 52 HA2 0.31 0.17 0.49 -0.51 4.01 4.47 1uffA6 GLY 52 HA3 0.23 0.01 -0.05 -0.51 4.01 3.69 1uffA6 TRP 53 H 0.40 0.47 0.29 -0.55 7.97 8.59 1uffA6 TRP 53 HA 0.25 0.20 0.95 -0.75 4.62 5.27 1uffA6 TRP 53 HB2 -0.29 0.03 0.08 -0.04 3.23 3.01 1uffA6 TRP 53 HB3 -0.01 -0.02 -0.09 -0.04 3.23 3.08 1uffA6 TRP 53 HD1 -0.09 0.13 0.03 -0.04 7.22 7.25 1uffA6 TRP 53 HE1 -0.41 0.02 -0.06 -0.04 10.20 9.71 1uffA6 TRP 53 HE3 0.03 -0.01 -0.36 -0.04 7.59 7.21 1uffA6 TRP 53 HZ2 -0.58 0.04 -0.04 -0.04 7.44 6.82 1uffA6 TRP 53 HZ3 -0.03 0.15 -0.21 -0.04 7.13 6.99 1uffA6 TRP 53 HH2 -0.19 0.21 -0.47 -0.04 7.19 6.70 1uffA6 PHE 54 H -0.12 0.61 0.26 -0.55 8.34 8.54 1uffA6 PHE 54 HA 0.38 0.20 0.95 -0.75 4.62 5.39 1uffA6 PHE 54 HB2 0.03 0.05 -0.01 -0.04 3.15 3.18 1uffA6 PHE 54 HB3 0.16 -0.06 -0.15 -0.04 3.06 2.97 1uffA6 PHE 54 HD2 -0.01 0.02 -0.26 -0.04 7.28 7.00 1uffA6 PHE 54 HE2 -0.20 -0.09 -0.40 -0.04 7.38 6.66 1uffA6 PHE 54 HZ -0.34 -0.03 -0.36 -0.04 7.32 6.55 1uffA6 PRO 55 HA -0.85 0.16 0.60 -0.51 4.44 3.85 1uffA6 PRO 55 HB2 -0.06 0.03 -0.08 -0.04 2.28 2.13 1uffA6 PRO 55 HB3 -0.59 0.08 0.07 -0.04 2.02 1.54 1uffA6 PRO 55 HG2 0.07 -0.01 0.09 -0.04 2.03 2.14 1uffA6 PRO 55 HG3 -0.03 0.08 0.08 -0.04 2.03 2.11 1uffA6 PRO 55 HD2 -0.12 0.07 0.18 -0.04 3.68 3.78 1uffA6 PRO 55 HD3 0.06 0.18 0.22 -0.04 3.65 4.07 1uffA6 CYS 56 H -0.31 0.30 0.10 -0.55 8.50 8.04 1uffA6 CYS 56 HA 0.07 0.02 0.34 -0.75 4.58 4.26 1uffA6 CYS 56 HB2 -0.02 0.03 0.00 -0.04 2.97 2.95 1uffA6 CYS 56 HB3 -0.09 0.01 -0.08 -0.04 2.97 2.77 1uffA6 ASN 57 H 0.16 0.16 0.29 -0.55 8.53 8.59 1uffA6 ASN 57 HA -0.02 0.11 0.45 -0.75 4.76 4.55 1uffA6 ASN 57 HB2 -0.08 0.18 -0.21 -0.04 2.88 2.73 1uffA6 ASN 57 HB3 -0.15 -0.04 -0.16 -0.04 2.79 2.40 1uffA6 ASN 57 HD21 -0.29 -0.01 -0.08 -0.04 7.03 6.61 1uffA6 ASN 57 HD22 -0.25 -0.01 -0.05 -0.04 7.74 7.39 1uffA6 TYR 58 H 0.36 0.40 0.15 -0.55 8.29 8.64 1uffA6 TYR 58 HA 0.22 0.13 0.66 -0.75 4.56 4.82 1uffA6 TYR 58 HB2 0.17 0.07 0.15 -0.04 3.06 3.41 1uffA6 TYR 58 HB3 0.29 0.02 0.21 -0.04 2.98 3.46 1uffA6 TYR 58 HD2 0.17 0.03 0.00 -0.04 7.15 7.31 1uffA6 TYR 58 HE2 0.06 0.02 -0.04 -0.04 6.85 6.85 1uffA6 VAL 59 H 0.11 0.44 -0.71 -0.55 8.24 7.52 1uffA6 VAL 59 HA 0.01 0.12 0.59 -0.75 4.13 4.09 1uffA6 VAL 59 HB 0.11 -0.01 -0.24 -0.04 2.12 1.93 1uffA6 VAL 59 HG13 -0.45 -0.00 -0.30 -0.04 0.97 0.18 1uffA6 VAL 59 HG23 0.22 0.01 -0.18 -0.04 0.95 0.96 1uffA6 GLU 60 H 0.01 0.71 0.19 -0.55 8.60 8.96 1uffA6 GLU 60 HA 0.04 0.20 1.03 -0.75 4.29 4.80 1uffA6 GLU 60 HB2 -0.03 0.07 -0.03 -0.04 2.09 2.05 1uffA6 GLU 60 HB3 -0.02 0.00 -0.03 -0.04 1.99 1.90 1uffA6 GLU 60 HG2 -0.06 0.00 -0.01 -0.04 2.34 2.23 1uffA6 GLU 60 HG3 -0.04 -0.01 0.27 -0.04 2.34 2.52 1uffA6 LYS 61 H 0.02 0.18 0.06 -0.55 8.42 8.13 1uffA6 LYS 61 HA -0.59 -0.02 0.46 -0.75 4.32 3.42 1uffA6 LYS 61 HB2 -0.06 -0.04 0.14 -0.04 1.87 1.87 1uffA6 LYS 61 HB3 -0.13 0.02 0.16 -0.04 1.79 1.80 1uffA6 LYS 61 HG2 -0.38 0.21 0.01 -0.04 1.46 1.26 1uffA6 LYS 61 HG3 -1.22 -0.05 0.04 -0.04 1.46 0.18 1uffA6 LYS 61 HD2 0.03 -0.05 0.00 -0.04 1.69 1.64 1uffA6 LYS 61 HD3 -0.07 0.01 0.01 -0.04 1.68 1.58 1uffA6 LYS 61 HE2 -0.09 0.08 -0.01 -0.04 2.99 2.93 1uffA6 LYS 61 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1uffA6 MET 62 H -0.24 -0.04 0.44 -0.55 8.47 8.09 1uffA6 MET 62 HA -0.09 0.04 0.44 -0.75 4.52 4.16 1uffA6 MET 62 HB2 -0.07 -0.01 0.13 -0.04 2.15 2.16 1uffA6 MET 62 HB3 -0.10 -0.11 0.19 -0.04 2.03 1.98 1uffA6 MET 62 HG2 -0.17 0.07 0.13 -0.04 2.63 2.61 1uffA6 MET 62 HG3 -0.10 0.27 -0.14 -0.04 2.56 2.55 1uffA6 MET 62 HE3 -0.04 -0.00 -0.04 -0.04 2.10 1.98 1uffA6 PRO 63 HA -0.06 0.21 0.44 -0.51 4.44 4.52 1uffA6 PRO 63 HB2 -0.04 -0.07 0.15 -0.04 2.28 2.28 1uffA6 PRO 63 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 1uffA6 PRO 63 HG2 -0.04 0.01 0.03 -0.04 2.03 1.99 1uffA6 PRO 63 HG3 -0.04 0.04 0.07 -0.04 2.03 2.07 1uffA6 PRO 63 HD2 -0.06 0.05 0.16 -0.04 3.68 3.79 1uffA6 PRO 63 HD3 -0.06 0.14 0.21 -0.04 3.65 3.90 1uffA6 SER 64 H -0.04 0.11 0.06 -0.55 8.46 8.05 1uffA6 SER 64 HA -0.03 -0.00 0.35 -0.75 4.49 4.05 1uffA6 SER 64 HB2 -0.03 -0.04 -0.06 -0.04 3.95 3.78 1uffA6 SER 64 HB3 -0.04 0.17 -0.04 -0.04 3.93 3.98 1uffA6 SER 65 H -0.05 0.41 0.34 -0.55 8.46 8.62 1uffA6 SER 65 HA -0.03 -0.07 0.38 -0.75 4.49 4.02 1uffA6 SER 65 HB2 -0.05 -0.08 0.10 -0.04 3.95 3.88 1uffA6 SER 65 HB3 -0.05 -0.06 0.16 -0.04 3.93 3.94 1uffA6 GLU 66 H -0.02 0.20 0.31 -0.55 8.60 8.54 1uffA6 GLU 66 HA -0.02 0.05 0.49 -0.75 4.29 4.06 1uffA6 GLU 66 HB2 -0.01 -0.07 0.16 -0.04 2.09 2.12 1uffA6 GLU 66 HB3 -0.03 0.15 -0.22 -0.04 1.99 1.86 1uffA6 GLU 66 HG2 -0.02 -0.05 -0.07 -0.04 2.34 2.17 1uffA6 GLU 66 HG3 -0.01 0.05 -0.30 -0.04 2.34 2.04 1uffA6 ASN 67 H -0.00 0.25 0.19 -0.55 8.53 8.42 1uffA6 ASN 67 HA 0.00 0.15 1.07 -0.75 4.76 5.22 1uffA6 ASN 67 HB2 0.01 -0.02 0.06 -0.04 2.88 2.89 1uffA6 ASN 67 HB3 0.01 -0.00 -0.03 -0.04 2.79 2.73 1uffA6 ASN 67 HD21 0.01 -0.05 0.09 -0.04 7.03 7.04 1uffA6 ASN 67 HD22 0.01 0.01 0.08 -0.04 7.74 7.79 1uffA6 GLU 68 H -0.00 0.08 0.09 -0.55 8.60 8.23 1uffA6 GLU 68 HA -0.00 -0.00 0.40 -0.75 4.29 3.93 1uffA6 GLU 68 HB2 0.00 0.11 -0.37 -0.04 2.09 1.78 1uffA6 GLU 68 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1uffA6 GLU 68 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 1uffA6 GLU 68 HG3 0.00 -0.01 0.09 -0.04 2.34 2.38 1uffA6 LYS 69 H -0.00 0.24 0.16 -0.55 8.42 8.26 1uffA6 LYS 69 HA -0.00 0.11 0.50 -0.75 4.32 4.17 1uffA6 LYS 69 HB2 -0.01 0.08 -0.46 -0.04 1.87 1.44 1uffA6 LYS 69 HB3 -0.00 -0.05 -0.14 -0.04 1.79 1.56 1uffA6 LYS 69 HG2 -0.01 -0.04 0.10 -0.04 1.46 1.48 1uffA6 LYS 69 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1uffA6 LYS 69 HD2 -0.01 -0.06 -0.20 -0.04 1.69 1.39 1uffA6 LYS 69 HD3 -0.00 0.11 -0.33 -0.04 1.68 1.41 1uffA6 LYS 69 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 1uffA6 LYS 69 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 1uffA6 ALA 70 H -0.00 0.20 0.10 -0.55 8.40 8.15 1uffA6 ALA 70 HA -0.00 0.10 0.88 -0.75 4.34 4.57 1uffA6 ALA 70 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1uffA6 VAL 71 H -0.00 0.13 0.16 -0.55 8.24 7.98 1uffA6 VAL 71 HA -0.00 0.09 0.47 -0.75 4.13 3.93 1uffA6 VAL 71 HB -0.00 0.01 0.06 -0.04 2.12 2.15 1uffA6 VAL 71 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.91 1uffA6 VAL 71 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 1uffA6 SER 72 H -0.00 0.12 0.05 -0.55 8.46 8.08 1uffA6 SER 72 HA -0.00 0.21 0.96 -0.75 4.49 4.91 1uffA6 SER 72 HB2 -0.00 -0.06 0.19 -0.04 3.95 4.03 1uffA6 SER 72 HB3 -0.00 0.07 0.14 -0.04 3.93 4.09 1uffA6 PRO 73 HA -0.00 0.11 0.51 -0.51 4.44 4.55 1uffA6 PRO 73 HB2 -0.00 -0.05 0.13 -0.04 2.28 2.32 1uffA6 PRO 73 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 1uffA6 PRO 73 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.01 1uffA6 PRO 73 HG3 -0.00 0.01 -0.01 -0.04 2.03 1.99 1uffA6 PRO 73 HD2 -0.00 0.15 0.06 -0.04 3.68 3.84 1uffA6 PRO 73 HD3 -0.00 0.07 -0.41 -0.04 3.65 3.26 1uffA6 LYS 74 H -0.00 0.01 0.11 -0.55 8.42 7.98 1uffA6 LYS 74 HA -0.00 -0.02 0.40 -0.75 4.32 3.94 1uffA6 LYS 74 HB2 -0.00 0.21 -0.20 -0.04 1.87 1.84 1uffA6 LYS 74 HB3 -0.00 0.00 0.08 -0.04 1.79 1.83 1uffA6 LYS 74 HG2 -0.00 -0.08 -0.03 -0.04 1.46 1.31 1uffA6 LYS 74 HG3 -0.00 0.02 -0.09 -0.04 1.46 1.34 1uffA6 LYS 74 HD2 -0.00 0.03 0.08 -0.04 1.69 1.76 1uffA6 LYS 74 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 1uffA6 LYS 74 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1uffA6 LYS 74 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.96 1uffA6 LYS 75 H -0.00 0.28 0.23 -0.55 8.42 8.37 1uffA6 LYS 75 HA -0.00 0.10 0.44 -0.75 4.32 4.10 1uffA6 LYS 75 HB2 -0.00 -0.05 0.17 -0.04 1.87 1.95 1uffA6 LYS 75 HB3 -0.00 0.21 -0.15 -0.04 1.79 1.80 1uffA6 LYS 75 HG2 -0.00 -0.11 -0.20 -0.04 1.46 1.11 1uffA6 LYS 75 HG3 -0.00 0.05 -0.28 -0.04 1.46 1.18 1uffA6 LYS 75 HD2 -0.00 0.04 0.01 -0.04 1.69 1.69 1uffA6 LYS 75 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 1uffA6 LYS 75 HE2 -0.00 0.07 -0.10 -0.04 2.99 2.92 1uffA6 LYS 75 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1uffA6 ALA 76 H -0.00 0.12 0.16 -0.55 8.40 8.14 1uffA6 ALA 76 HA -0.00 0.19 0.82 -0.75 4.34 4.60 1uffA6 ALA 76 HB3 -0.00 0.00 0.07 -0.04 1.41 1.43 1uffA6 LEU 77 H -0.00 0.20 0.08 -0.55 8.37 8.10 1uffA6 LEU 77 HA -0.00 0.01 0.43 -0.75 4.35 4.03 1uffA6 LEU 77 HB2 -0.00 0.11 -0.51 -0.04 1.64 1.20 1uffA6 LEU 77 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.51 1uffA6 LEU 77 HG -0.00 -0.04 -0.03 -0.04 1.64 1.53 1uffA6 LEU 77 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 1uffA6 LEU 77 HD23 -0.00 0.01 0.12 -0.04 0.89 0.98 1uffA6 LEU 78 H -0.00 0.21 0.15 -0.55 8.37 8.18 1uffA6 LEU 78 HA -0.00 0.23 1.01 -0.75 4.35 4.83 1uffA6 LEU 78 HB2 -0.00 -0.00 0.03 -0.04 1.64 1.63 1uffA6 LEU 78 HB3 -0.00 -0.09 0.05 -0.04 1.64 1.56 1uffA6 LEU 78 HG -0.00 0.26 -0.05 -0.04 1.64 1.80 1uffA6 LEU 78 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.86 1uffA6 LEU 78 HD23 -0.00 -0.04 -0.22 -0.04 0.89 0.60 1uffA6 PRO 79 HA -0.00 0.09 0.56 -0.51 4.44 4.58 1uffA6 PRO 79 HB2 -0.00 0.15 0.05 -0.04 2.28 2.44 1uffA6 PRO 79 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.06 1uffA6 PRO 79 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 1uffA6 PRO 79 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1uffA6 PRO 79 HD2 -0.00 0.07 0.24 -0.04 3.68 3.95 1uffA6 PRO 79 HD3 -0.00 0.16 0.25 -0.04 3.65 4.02 1uffA6 PRO 80 HA -0.00 0.11 0.51 -0.51 4.44 4.55 1uffA6 PRO 80 HB2 -0.00 0.07 0.07 -0.04 2.28 2.38 1uffA6 PRO 80 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1uffA6 PRO 80 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 1uffA6 PRO 80 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1uffA6 PRO 80 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 1uffA6 PRO 80 HD3 -0.00 0.14 0.24 -0.04 3.65 3.99 1uffA6 THR 81 H -0.00 0.19 0.21 -0.55 8.28 8.13 1uffA6 THR 81 HA -0.00 0.17 0.85 -0.75 4.39 4.66 1uffA6 THR 81 HB -0.00 0.04 0.04 -0.04 4.32 4.36 1uffA6 THR 81 HG23 -0.00 0.02 -0.22 -0.04 1.22 0.98 1uffA6 VAL 82 H -0.00 0.21 0.19 -0.55 8.24 8.09 1uffA6 VAL 82 HA -0.00 0.21 0.99 -0.75 4.13 4.58 1uffA6 VAL 82 HB -0.00 0.02 -0.07 -0.04 2.12 2.03 1uffA6 VAL 82 HG13 -0.00 -0.00 -0.00 -0.04 0.97 0.92 1uffA6 VAL 82 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1uffA6 SER 83 H -0.00 0.32 0.23 -0.55 8.46 8.46 1uffA6 SER 83 HA -0.00 0.09 0.55 -0.75 4.49 4.38 1uffA6 SER 83 HB2 -0.00 -0.04 -0.35 -0.04 3.95 3.52 1uffA6 SER 83 HB3 -0.00 0.02 -0.09 -0.04 3.93 3.81 1uffA6 LEU 84 H -0.00 0.30 0.24 -0.55 8.37 8.36 1uffA6 LEU 84 HA -0.00 0.15 0.60 -0.75 4.35 4.34 1uffA6 LEU 84 HB2 -0.00 -0.06 -0.28 -0.04 1.64 1.25 1uffA6 LEU 84 HB3 -0.00 0.01 -0.00 -0.04 1.64 1.61 1uffA6 LEU 84 HG -0.00 0.04 0.22 -0.04 1.64 1.86 1uffA6 LEU 84 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 1uffA6 LEU 84 HD23 -0.00 0.00 0.06 -0.04 0.89 0.91 1uffA6 SER 85 H -0.00 0.34 0.25 -0.55 8.46 8.50 1uffA6 SER 85 HA -0.00 0.05 0.41 -0.75 4.49 4.20 1uffA6 SER 85 HB2 -0.00 0.12 -0.29 -0.04 3.95 3.74 1uffA6 SER 85 HB3 -0.00 0.03 -0.10 -0.04 3.93 3.81 1uffA6 ALA 86 H -0.00 0.18 0.20 -0.55 8.40 8.24 1uffA6 ALA 86 HA -0.00 0.23 0.97 -0.75 4.34 4.79 1uffA6 ALA 86 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1uffA6 THR 87 H -0.00 0.25 0.12 -0.55 8.28 8.10 1uffA6 THR 87 HA -0.00 0.04 0.64 -0.75 4.39 4.31 1uffA6 THR 87 HB -0.00 -0.02 -0.01 -0.04 4.32 4.24 1uffA6 THR 87 HG23 -0.00 0.05 -0.03 -0.04 1.22 1.20 1uffA6 SER 88 H -0.00 0.11 0.14 -0.55 8.46 8.17 1uffA6 SER 88 HA -0.00 0.21 0.89 -0.75 4.49 4.84 1uffA6 SER 88 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.92 1uffA6 SER 88 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 1uffA6 GLY 89 H -0.00 0.27 0.23 -0.55 8.43 8.38 1uffA6 GLY 89 HA2 -0.00 0.10 0.60 -0.51 4.01 4.19 1uffA6 GLY 89 HA3 -0.00 0.07 0.31 -0.51 4.01 3.88 1uffA6 PRO 90 HA -0.00 0.10 0.53 -0.51 4.44 4.55 1uffA6 PRO 90 HB2 -0.00 0.09 0.13 -0.04 2.28 2.46 1uffA6 PRO 90 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 1uffA6 PRO 90 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 1uffA6 PRO 90 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1uffA6 PRO 90 HD2 -0.00 0.12 0.17 -0.04 3.68 3.93 1uffA6 PRO 90 HD3 -0.00 0.12 0.19 -0.04 3.65 3.93 1uffA6 SER 91 H -0.00 0.20 0.21 -0.55 8.46 8.32 1uffA6 SER 91 HA -0.00 0.20 0.81 -0.75 4.49 4.75 1uffA6 SER 91 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 1uffA6 SER 91 HB3 -0.00 0.07 -0.09 -0.04 3.93 3.87 1uffA6 SER 92 H -0.00 0.15 0.16 -0.55 8.46 8.23 1uffA6 SER 92 HA -0.00 0.22 0.93 -0.75 4.49 4.88 1uffA6 SER 92 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.02 1uffA6 SER 92 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 1uffA6 GLY 93 H -0.00 0.15 0.06 -0.55 8.43 8.10 1uffA6 GLY 93 HA2 -0.00 0.16 0.30 -0.51 4.01 3.95 1uffA6 GLY 93 HA3 -0.00 0.06 0.20 -0.51 4.01 3.75