============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 8 0.840 -16.855 -1.815 9.852 -99.200 -91.000 TYR 16 0.840 -18.246 -2.255 14.541 -99.200 -91.000 TYR 33 0.840 -12.438 -11.481 18.551 -99.200 -91.000 HIS 41 0.900 -17.703 -2.759 18.845 -99.200 -91.000 HIS 51 0.900 -7.752 -11.272 8.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uvgA13 ASP 1 HA 0.03 -0.11 0.22 -0.75 4.63 4.01 1uvgA13 ASP 1 HB2 0.04 0.00 0.04 -0.04 2.71 2.76 1uvgA13 ASP 1 HB3 0.12 -0.11 0.18 -0.04 2.70 2.85 1uvgA13 SER 2 H 0.15 0.16 0.11 -0.55 8.46 8.34 1uvgA13 SER 2 HA -0.11 0.10 0.40 -0.75 4.49 4.13 1uvgA13 SER 2 HB2 0.15 -0.01 0.06 -0.04 3.95 4.12 1uvgA13 SER 2 HB3 -0.06 0.04 -0.03 -0.04 3.93 3.84 1uvgA13 GLU 3 H 0.06 0.08 -0.38 -0.55 8.60 7.81 1uvgA13 GLU 3 HA 0.04 0.07 0.31 -0.75 4.29 3.96 1uvgA13 GLU 3 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 1uvgA13 GLU 3 HB3 0.02 0.07 -0.12 -0.04 1.99 1.92 1uvgA13 GLU 3 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 1uvgA13 GLU 3 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 1uvgA13 MET 4 H -0.01 0.45 -0.68 -0.55 8.47 7.69 1uvgA13 MET 4 HA -0.01 0.08 0.43 -0.75 4.52 4.27 1uvgA13 MET 4 HB2 -0.07 0.11 0.09 -0.04 2.15 2.24 1uvgA13 MET 4 HB3 -0.08 -0.06 0.03 -0.04 2.03 1.88 1uvgA13 MET 4 HG2 -0.02 -0.04 -0.03 -0.04 2.63 2.50 1uvgA13 MET 4 HG3 -0.02 0.12 0.02 -0.04 2.56 2.64 1uvgA13 MET 4 HE3 -0.05 0.06 0.01 -0.04 2.10 2.09 1uvgA13 CYS 5 H -0.02 0.42 -0.12 -0.55 8.50 8.23 1uvgA13 CYS 5 HA -0.03 0.07 0.59 -0.75 4.58 4.45 1uvgA13 CYS 5 HB2 0.05 0.09 0.10 -0.04 2.97 3.18 1uvgA13 CYS 5 HB3 0.28 0.00 0.12 -0.04 2.97 3.33 1uvgA13 LYS 6 H 0.06 0.26 -0.42 -0.55 8.42 7.77 1uvgA13 LYS 6 HA 0.07 0.10 0.51 -0.75 4.32 4.24 1uvgA13 LYS 6 HB2 0.04 0.11 0.07 -0.04 1.87 2.05 1uvgA13 LYS 6 HB3 0.03 -0.03 0.15 -0.04 1.79 1.90 1uvgA13 LYS 6 HG2 0.05 -0.00 -0.09 -0.04 1.46 1.37 1uvgA13 LYS 6 HG3 0.04 0.10 -0.08 -0.04 1.46 1.48 1uvgA13 LYS 6 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.64 1uvgA13 LYS 6 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1uvgA13 LYS 6 HE2 0.05 0.03 -0.07 -0.04 2.99 2.96 1uvgA13 LYS 6 HE3 0.06 -0.05 -0.22 -0.04 2.99 2.74 1uvgA13 ASP 7 H 0.15 0.11 -0.88 -0.55 8.40 7.24 1uvgA13 ASP 7 HA 0.04 0.14 0.76 -0.75 4.63 4.81 1uvgA13 ASP 7 HB2 0.05 0.07 -0.01 -0.04 2.71 2.78 1uvgA13 ASP 7 HB3 0.03 -0.07 0.12 -0.04 2.70 2.74 1uvgA13 TYR 8 H 0.30 0.20 -0.03 -0.55 8.29 8.21 1uvgA13 TYR 8 HA -0.06 0.17 0.98 -0.75 4.56 4.89 1uvgA13 TYR 8 HB2 -0.12 -0.02 0.07 -0.04 3.06 2.95 1uvgA13 TYR 8 HB3 -0.07 0.08 0.01 -0.04 2.98 2.97 1uvgA13 TYR 8 HD2 -0.22 0.05 0.10 -0.04 7.15 7.04 1uvgA13 TYR 8 HE2 -0.58 -0.03 0.02 -0.04 6.85 6.22 1uvgA13 ARG 9 H -0.16 0.20 0.12 -0.55 8.46 8.07 1uvgA13 ARG 9 HA -0.52 0.18 0.92 -0.75 4.34 4.16 1uvgA13 ARG 9 HB2 -0.13 -0.03 0.05 -0.04 1.90 1.75 1uvgA13 ARG 9 HB3 -0.15 -0.00 -0.06 -0.04 1.80 1.55 1uvgA13 ARG 9 HG2 -0.19 0.07 -0.01 -0.04 1.67 1.51 1uvgA13 ARG 9 HG3 -0.13 0.00 -0.45 -0.04 1.67 1.05 1uvgA13 ARG 9 HD2 -0.07 -0.04 -0.07 -0.04 3.22 3.00 1uvgA13 ARG 9 HD3 -0.08 -0.01 -0.05 -0.04 3.22 3.04 1uvgA13 VAL 10 H -0.39 0.19 0.12 -0.55 8.24 7.62 1uvgA13 VAL 10 HA -0.11 0.23 0.93 -0.75 4.13 4.42 1uvgA13 VAL 10 HB -0.05 -0.01 0.03 -0.04 2.12 2.05 1uvgA13 VAL 10 HG13 0.10 -0.06 -0.37 -0.04 0.97 0.60 1uvgA13 VAL 10 HG23 -0.33 0.03 -0.14 -0.04 0.95 0.46 1uvgA13 LEU 11 H -0.02 0.12 0.24 -0.55 8.37 8.15 1uvgA13 LEU 11 HA -0.02 0.30 0.87 -0.75 4.35 4.75 1uvgA13 LEU 11 HB2 -0.03 0.03 0.02 -0.04 1.64 1.62 1uvgA13 LEU 11 HB3 -0.01 -0.20 0.12 -0.04 1.64 1.51 1uvgA13 LEU 11 HG -0.02 0.04 0.12 -0.04 1.64 1.74 1uvgA13 LEU 11 HD13 -0.05 0.07 -0.20 -0.04 0.93 0.71 1uvgA13 LEU 11 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 1uvgA13 PRO 12 HA 0.02 0.12 0.40 -0.51 4.44 4.47 1uvgA13 PRO 12 HB2 0.01 0.06 -0.00 -0.04 2.28 2.31 1uvgA13 PRO 12 HB3 0.01 0.05 0.11 -0.04 2.02 2.16 1uvgA13 PRO 12 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1uvgA13 PRO 12 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 1uvgA13 PRO 12 HD2 -0.01 0.08 0.25 -0.04 3.68 3.97 1uvgA13 PRO 12 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 1uvgA13 ARG 13 H 0.00 -0.01 -0.24 -0.55 8.46 7.65 1uvgA13 ARG 13 HA 0.01 0.22 0.73 -0.75 4.34 4.54 1uvgA13 ARG 13 HB2 0.00 0.01 0.01 -0.04 1.90 1.88 1uvgA13 ARG 13 HB3 -0.00 -0.06 0.05 -0.04 1.80 1.75 1uvgA13 ARG 13 HG2 0.00 0.05 -0.28 -0.04 1.67 1.40 1uvgA13 ARG 13 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 1uvgA13 ARG 13 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1uvgA13 ARG 13 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1uvgA13 ILE 14 H 0.00 -0.15 -0.11 -0.55 8.25 7.43 1uvgA13 ILE 14 HA 0.00 0.12 0.56 -0.75 4.18 4.11 1uvgA13 ILE 14 HB -0.02 -0.28 0.24 -0.04 1.89 1.80 1uvgA13 ILE 14 HG12 -0.01 0.05 0.01 -0.04 1.49 1.50 1uvgA13 ILE 14 HG13 -0.01 -0.13 -0.01 -0.04 1.21 1.02 1uvgA13 ILE 14 HG23 -0.02 0.08 -0.08 -0.04 0.93 0.88 1uvgA13 ILE 14 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 1uvgA13 GLY 15 H 0.02 0.20 0.12 -0.55 8.43 8.22 1uvgA13 GLY 15 HA2 0.07 0.16 0.50 -0.51 4.01 4.23 1uvgA13 GLY 15 HA3 0.09 0.03 0.28 -0.51 4.01 3.91 1uvgA13 TYR 16 H 0.21 0.09 0.12 -0.55 8.29 8.16 1uvgA13 TYR 16 HA 0.14 0.10 0.58 -0.75 4.56 4.63 1uvgA13 TYR 16 HB2 0.15 -0.02 0.06 -0.04 3.06 3.22 1uvgA13 TYR 16 HB3 -0.10 -0.01 -0.11 -0.04 2.98 2.72 1uvgA13 TYR 16 HD2 0.12 -0.00 -0.18 -0.04 7.15 7.05 1uvgA13 TYR 16 HE2 0.12 0.05 -0.08 -0.04 6.85 6.89 1uvgA13 LEU 17 H -0.19 0.16 0.06 -0.55 8.37 7.84 1uvgA13 LEU 17 HA 0.04 0.19 0.89 -0.75 4.35 4.72 1uvgA13 LEU 17 HB2 -0.01 0.09 -0.16 -0.04 1.64 1.53 1uvgA13 LEU 17 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.63 1uvgA13 LEU 17 HG -0.00 -0.05 -0.28 -0.04 1.64 1.27 1uvgA13 LEU 17 HD13 0.01 0.02 0.02 -0.04 0.93 0.95 1uvgA13 LEU 17 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1uvgA13 CYS 18 H 0.03 0.27 0.09 -0.55 8.50 8.35 1uvgA13 CYS 18 HA 0.02 0.17 0.85 -0.75 4.58 4.86 1uvgA13 CYS 18 HB2 0.00 0.04 -0.06 -0.04 2.97 2.91 1uvgA13 CYS 18 HB3 0.01 -0.06 0.02 -0.04 2.97 2.90 1uvgA13 PRO 19 HA 0.00 0.11 0.45 -0.51 4.44 4.48 1uvgA13 PRO 19 HB2 -0.00 -0.13 0.11 -0.04 2.28 2.22 1uvgA13 PRO 19 HB3 -0.00 0.08 0.14 -0.04 2.02 2.20 1uvgA13 PRO 19 HG2 -0.00 0.07 0.08 -0.04 2.03 2.14 1uvgA13 PRO 19 HG3 -0.00 0.07 0.11 -0.04 2.03 2.16 1uvgA13 PRO 19 HD2 0.00 -0.05 0.25 -0.04 3.68 3.84 1uvgA13 PRO 19 HD3 -0.00 0.21 0.20 -0.04 3.65 4.01 1uvgA13 LYS 20 H -0.00 0.12 0.18 -0.55 8.42 8.16 1uvgA13 LYS 20 HA -0.00 0.20 0.66 -0.75 4.32 4.43 1uvgA13 LYS 20 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.88 1uvgA13 LYS 20 HB3 -0.00 0.01 0.11 -0.04 1.79 1.88 1uvgA13 LYS 20 HG2 -0.00 0.07 -0.03 -0.04 1.46 1.45 1uvgA13 LYS 20 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 1uvgA13 LYS 20 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1uvgA13 LYS 20 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1uvgA13 LYS 20 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1uvgA13 LYS 20 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1uvgA13 ASP 21 H -0.00 -0.06 -0.13 -0.55 8.40 7.66 1uvgA13 ASP 21 HA 0.00 0.09 0.51 -0.75 4.63 4.47 1uvgA13 ASP 21 HB2 0.00 -0.05 0.04 -0.04 2.71 2.67 1uvgA13 ASP 21 HB3 0.00 0.09 -0.03 -0.04 2.70 2.71 1uvgA13 LEU 22 H 0.00 0.14 0.16 -0.55 8.37 8.12 1uvgA13 LEU 22 HA 0.01 0.06 0.65 -0.75 4.35 4.31 1uvgA13 LEU 22 HB2 0.00 0.05 0.06 -0.04 1.64 1.71 1uvgA13 LEU 22 HB3 0.00 -0.00 0.16 -0.04 1.64 1.76 1uvgA13 LEU 22 HG 0.00 0.00 -0.05 -0.04 1.64 1.55 1uvgA13 LEU 22 HD13 0.01 0.00 -0.34 -0.04 0.93 0.56 1uvgA13 LEU 22 HD23 0.01 0.00 -0.17 -0.04 0.89 0.69 1uvgA13 LYS 23 H 0.01 0.13 0.08 -0.55 8.42 8.08 1uvgA13 LYS 23 HA 0.01 0.19 0.83 -0.75 4.32 4.60 1uvgA13 LYS 23 HB2 0.01 -0.07 0.13 -0.04 1.87 1.90 1uvgA13 LYS 23 HB3 0.01 0.03 0.02 -0.04 1.79 1.80 1uvgA13 LYS 23 HG2 0.01 0.12 -0.82 -0.04 1.46 0.73 1uvgA13 LYS 23 HG3 0.01 0.03 -0.26 -0.04 1.46 1.20 1uvgA13 LYS 23 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.58 1uvgA13 LYS 23 HD3 0.00 0.04 -0.08 -0.04 1.68 1.61 1uvgA13 LYS 23 HE2 0.00 -0.06 -0.17 -0.04 2.99 2.72 1uvgA13 LYS 23 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1uvgA13 PRO 24 HA 0.03 0.35 0.60 -0.51 4.44 4.91 1uvgA13 PRO 24 HB2 0.02 -0.14 -0.05 -0.04 2.28 2.07 1uvgA13 PRO 24 HB3 0.01 0.01 0.07 -0.04 2.02 2.08 1uvgA13 PRO 24 HG2 0.01 -0.05 0.19 -0.04 2.03 2.14 1uvgA13 PRO 24 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1uvgA13 PRO 24 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 1uvgA13 PRO 24 HD3 0.01 0.12 -0.02 -0.04 3.65 3.72 1uvgA13 VAL 25 H 0.07 0.71 0.28 -0.55 8.24 8.75 1uvgA13 VAL 25 HA 0.04 0.09 0.91 -0.75 4.13 4.42 1uvgA13 VAL 25 HB 0.05 -0.07 -0.05 -0.04 2.12 2.01 1uvgA13 VAL 25 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 1uvgA13 VAL 25 HG23 0.11 -0.05 -0.05 -0.04 0.95 0.92 1uvgA13 CYS 26 H 0.05 0.42 0.16 -0.55 8.50 8.59 1uvgA13 CYS 26 HA 0.07 -0.04 1.00 -0.75 4.58 4.85 1uvgA13 CYS 26 HB2 0.03 0.18 -0.25 -0.04 2.97 2.89 1uvgA13 CYS 26 HB3 0.04 -0.20 0.26 -0.04 2.97 3.03 1uvgA13 GLY 27 H 0.18 0.43 0.42 -0.55 8.43 8.91 1uvgA13 GLY 27 HA2 0.37 -0.05 0.32 -0.51 4.01 4.14 1uvgA13 GLY 27 HA3 0.15 0.15 0.52 -0.51 4.01 4.33 1uvgA13 ASP 28 H 0.10 0.52 0.24 -0.55 8.40 8.71 1uvgA13 ASP 28 HA 0.05 0.14 0.46 -0.75 4.63 4.53 1uvgA13 ASP 28 HB2 0.04 0.06 0.09 -0.04 2.71 2.86 1uvgA13 ASP 28 HB3 0.07 0.06 -0.13 -0.04 2.70 2.65 1uvgA13 ASP 29 H 0.12 -0.03 -0.47 -0.55 8.40 7.47 1uvgA13 ASP 29 HA 0.06 0.20 0.55 -0.75 4.63 4.68 1uvgA13 ASP 29 HB2 0.06 0.08 0.10 -0.04 2.71 2.91 1uvgA13 ASP 29 HB3 0.09 0.00 0.03 -0.04 2.70 2.78 1uvgA13 GLY 30 H 0.06 0.33 -0.61 -0.55 8.43 7.65 1uvgA13 GLY 30 HA2 0.02 0.15 0.61 -0.51 4.01 4.28 1uvgA13 GLY 30 HA3 0.02 0.04 0.24 -0.51 4.01 3.80 1uvgA13 GLN 31 H 0.06 -0.07 -0.22 -0.55 8.47 7.69 1uvgA13 GLN 31 HA -0.07 0.25 0.86 -0.75 4.36 4.64 1uvgA13 GLN 31 HB2 -0.04 -0.11 -0.07 -0.04 2.15 1.89 1uvgA13 GLN 31 HB3 -0.31 0.01 0.04 -0.04 2.02 1.73 1uvgA13 GLN 31 HG2 -0.06 0.08 -0.14 -0.04 2.40 2.24 1uvgA13 GLN 31 HG3 0.00 0.05 -0.43 -0.04 2.39 1.96 1uvgA13 GLN 31 HE21 -0.01 0.05 -0.06 -0.04 6.97 6.91 1uvgA13 GLN 31 HE22 0.01 0.00 -0.05 -0.04 7.69 7.62 1uvgA13 THR 32 H -0.23 0.26 0.18 -0.55 8.28 7.93 1uvgA13 THR 32 HA 0.02 0.09 1.18 -0.75 4.39 4.92 1uvgA13 THR 32 HB -0.08 0.05 0.15 -0.04 4.32 4.40 1uvgA13 THR 32 HG23 -0.00 0.11 -0.09 -0.04 1.22 1.20 1uvgA13 TYR 33 H 0.24 0.46 0.18 -0.55 8.29 8.62 1uvgA13 TYR 33 HA -0.01 0.14 0.91 -0.75 4.56 4.85 1uvgA13 TYR 33 HB2 -0.01 0.02 0.02 -0.04 3.06 3.05 1uvgA13 TYR 33 HB3 -0.01 0.04 -0.17 -0.04 2.98 2.80 1uvgA13 TYR 33 HD2 -0.01 0.03 -0.11 -0.04 7.15 7.02 1uvgA13 TYR 33 HE2 -0.01 -0.04 -0.10 -0.04 6.85 6.65 1uvgA13 ASN 34 H 0.03 0.16 0.08 -0.55 8.53 8.26 1uvgA13 ASN 34 HA 0.03 0.01 0.30 -0.75 4.76 4.34 1uvgA13 ASN 34 HB2 0.01 0.05 0.13 -0.04 2.88 3.03 1uvgA13 ASN 34 HB3 0.03 -0.15 0.17 -0.04 2.79 2.80 1uvgA13 ASN 34 HD21 0.00 0.01 0.00 -0.04 7.03 7.01 1uvgA13 ASN 34 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 1uvgA13 ASN 35 H 0.04 0.03 -0.02 -0.55 8.53 8.04 1uvgA13 ASN 35 HA 0.02 0.05 0.62 -0.75 4.76 4.69 1uvgA13 ASN 35 HB2 0.01 0.11 0.06 -0.04 2.88 3.02 1uvgA13 ASN 35 HB3 0.01 -0.06 0.08 -0.04 2.79 2.78 1uvgA13 ASN 35 HD21 0.00 0.22 -0.03 -0.04 7.03 7.19 1uvgA13 ASN 35 HD22 -0.00 -0.08 0.04 -0.04 7.74 7.66 1uvgA13 PRO 36 HA -0.00 0.12 0.40 -0.51 4.44 4.44 1uvgA13 PRO 36 HB2 -0.01 0.05 0.03 -0.04 2.28 2.30 1uvgA13 PRO 36 HB3 -0.00 0.09 0.11 -0.04 2.02 2.18 1uvgA13 PRO 36 HG2 -0.00 -0.14 0.19 -0.04 2.03 2.04 1uvgA13 PRO 36 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 1uvgA13 PRO 36 HD2 0.01 0.13 0.30 -0.04 3.68 4.08 1uvgA13 PRO 36 HD3 0.01 0.32 0.36 -0.04 3.65 4.30 1uvgA13 CYS 37 H -0.01 0.23 0.04 -0.55 8.50 8.22 1uvgA13 CYS 37 HA -0.03 0.11 0.42 -0.75 4.58 4.33 1uvgA13 CYS 37 HB2 -0.01 0.07 0.18 -0.04 2.97 3.17 1uvgA13 CYS 37 HB3 0.01 -0.02 0.13 -0.04 2.97 3.05 1uvgA13 MET 38 H -0.00 0.06 -0.68 -0.55 8.47 7.30 1uvgA13 MET 38 HA -0.04 0.05 0.28 -0.75 4.52 4.06 1uvgA13 MET 38 HB2 0.04 0.15 -0.02 -0.04 2.15 2.28 1uvgA13 MET 38 HB3 0.07 -0.03 -0.01 -0.04 2.03 2.03 1uvgA13 MET 38 HG2 -0.03 0.01 -0.05 -0.04 2.63 2.52 1uvgA13 MET 38 HG3 -0.00 -0.02 0.01 -0.04 2.56 2.52 1uvgA13 MET 38 HE3 0.08 -0.01 0.02 -0.04 2.10 2.14 1uvgA13 LEU 39 H -0.06 0.47 -0.83 -0.55 8.37 7.40 1uvgA13 LEU 39 HA -0.52 -0.01 0.37 -0.75 4.35 3.45 1uvgA13 LEU 39 HB2 -0.29 -0.00 0.04 -0.04 1.64 1.35 1uvgA13 LEU 39 HB3 -0.20 0.21 0.16 -0.04 1.64 1.77 1uvgA13 LEU 39 HG -0.43 0.02 -0.47 -0.04 1.64 0.72 1uvgA13 LEU 39 HD13 -1.70 -0.04 -0.15 -0.04 0.93 -1.00 1uvgA13 LEU 39 HD23 -0.20 0.01 -0.30 -0.04 0.89 0.35 1uvgA13 CYS 40 H -0.13 0.29 -0.04 -0.55 8.50 8.08 1uvgA13 CYS 40 HA -0.11 0.01 0.33 -0.75 4.58 4.06 1uvgA13 CYS 40 HB2 -0.13 0.01 0.10 -0.04 2.97 2.91 1uvgA13 CYS 40 HB3 0.03 0.10 0.01 -0.04 2.97 3.07 1uvgA13 HIS 41 H -0.10 0.28 -0.81 -0.55 8.41 7.23 1uvgA13 HIS 41 HA -0.96 0.05 0.39 -0.75 4.63 3.35 1uvgA13 HIS 41 HB2 -0.56 0.03 0.03 -0.04 3.26 2.72 1uvgA13 HIS 41 HB3 -0.24 0.18 0.19 -0.04 3.20 3.29 1uvgA13 HIS 41 HD2 -0.12 -0.00 -0.05 -0.04 6.97 6.75 1uvgA13 HIS 41 HE1 -0.06 -0.00 -0.03 -0.04 7.75 7.61 1uvgA13 GLU 42 H -0.01 0.67 0.09 -0.55 8.60 8.80 1uvgA13 GLU 42 HA -0.10 0.01 0.41 -0.75 4.29 3.85 1uvgA13 GLU 42 HB2 0.29 0.10 0.13 -0.04 2.09 2.57 1uvgA13 GLU 42 HB3 0.20 -0.05 0.09 -0.04 1.99 2.19 1uvgA13 GLU 42 HG2 0.06 -0.02 0.08 -0.04 2.34 2.41 1uvgA13 GLU 42 HG3 0.19 0.16 0.14 -0.04 2.34 2.79 1uvgA13 ASN 43 H -0.10 0.36 -0.93 -0.55 8.53 7.31 1uvgA13 ASN 43 HA -0.03 -0.08 0.57 -0.75 4.76 4.46 1uvgA13 ASN 43 HB2 -0.06 0.22 0.17 -0.04 2.88 3.17 1uvgA13 ASN 43 HB3 -0.06 -0.16 0.09 -0.04 2.79 2.63 1uvgA13 ASN 43 HD21 -0.20 -0.02 -0.18 -0.04 7.03 6.59 1uvgA13 ASN 43 HD22 -0.33 -0.01 -0.25 -0.04 7.74 7.11 1uvgA13 LEU 44 H -0.08 0.55 -0.06 -0.55 8.37 8.23 1uvgA13 LEU 44 HA 0.07 0.03 0.50 -0.75 4.35 4.20 1uvgA13 LEU 44 HB2 0.29 0.02 0.17 -0.04 1.64 2.07 1uvgA13 LEU 44 HB3 -0.11 0.05 0.16 -0.04 1.64 1.71 1uvgA13 LEU 44 HG 0.06 0.02 -0.06 -0.04 1.64 1.61 1uvgA13 LEU 44 HD13 0.16 -0.01 0.06 -0.04 0.93 1.09 1uvgA13 LEU 44 HD23 0.30 -0.02 -0.05 -0.04 0.89 1.08 1uvgA13 ILE 45 H -0.13 0.26 -0.26 -0.55 8.25 7.57 1uvgA13 ILE 45 HA -0.05 0.11 0.52 -0.75 4.18 4.01 1uvgA13 ILE 45 HB -0.08 0.02 0.08 -0.04 1.89 1.87 1uvgA13 ILE 45 HG12 -0.30 0.18 0.06 -0.04 1.49 1.38 1uvgA13 ILE 45 HG13 -0.21 -0.05 -0.02 -0.04 1.21 0.89 1uvgA13 ILE 45 HG23 -0.05 -0.01 0.00 -0.04 0.93 0.83 1uvgA13 ILE 45 HD13 -0.18 -0.01 -0.12 -0.04 0.88 0.52 1uvgA13 ARG 46 H -0.03 0.36 -0.04 -0.55 8.46 8.20 1uvgA13 ARG 46 HA -0.01 0.10 0.54 -0.75 4.34 4.22 1uvgA13 ARG 46 HB2 0.01 -0.06 0.17 -0.04 1.90 1.98 1uvgA13 ARG 46 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 1uvgA13 ARG 46 HG2 0.00 0.01 0.00 -0.04 1.67 1.64 1uvgA13 ARG 46 HG3 0.00 0.08 0.10 -0.04 1.67 1.81 1uvgA13 ARG 46 HD2 0.06 -0.05 -0.02 -0.04 3.22 3.18 1uvgA13 ARG 46 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 1uvgA13 GLN 47 H -0.01 0.35 -0.11 -0.55 8.47 8.16 1uvgA13 GLN 47 HA 0.01 0.07 0.39 -0.75 4.36 4.08 1uvgA13 GLN 47 HB2 0.00 0.27 0.02 -0.04 2.15 2.40 1uvgA13 GLN 47 HB3 0.01 -0.11 0.20 -0.04 2.02 2.08 1uvgA13 GLN 47 HG2 0.02 -0.05 0.02 -0.04 2.40 2.35 1uvgA13 GLN 47 HG3 0.00 0.08 -0.63 -0.04 2.39 1.80 1uvgA13 GLN 47 HE21 0.01 0.10 0.04 -0.04 6.97 7.08 1uvgA13 GLN 47 HE22 0.01 -0.10 0.01 -0.04 7.69 7.57 1uvgA13 THR 48 H -0.00 0.03 -0.09 -0.55 8.28 7.67 1uvgA13 THR 48 HA 0.01 0.27 0.70 -0.75 4.39 4.62 1uvgA13 THR 48 HB 0.03 0.02 0.05 -0.04 4.32 4.38 1uvgA13 THR 48 HG23 0.02 0.01 -0.22 -0.04 1.22 0.99 1uvgA13 ASN 49 H -0.03 0.07 -0.23 -0.55 8.53 7.80 1uvgA13 ASN 49 HA -0.12 0.01 0.26 -0.75 4.76 4.16 1uvgA13 ASN 49 HB2 -0.00 0.03 -0.21 -0.04 2.88 2.66 1uvgA13 ASN 49 HB3 0.03 0.17 0.07 -0.04 2.79 3.02 1uvgA13 ASN 49 HD21 0.11 0.04 -0.01 -0.04 7.03 7.13 1uvgA13 ASN 49 HD22 0.15 -0.05 -0.03 -0.04 7.74 7.77 1uvgA13 THR 50 H -0.13 -0.01 -0.12 -0.55 8.28 7.46 1uvgA13 THR 50 HA 0.01 0.14 0.51 -0.75 4.39 4.30 1uvgA13 THR 50 HB -0.18 -0.01 -0.04 -0.04 4.32 4.05 1uvgA13 THR 50 HG23 0.05 -0.00 -0.00 -0.04 1.22 1.23 1uvgA13 HIS 51 H 0.20 0.10 0.16 -0.55 8.41 8.33 1uvgA13 HIS 51 HA -0.05 0.16 0.79 -0.75 4.63 4.78 1uvgA13 HIS 51 HB2 -0.01 0.07 0.02 -0.04 3.26 3.30 1uvgA13 HIS 51 HB3 -0.01 -0.08 0.17 -0.04 3.20 3.24 1uvgA13 HIS 51 HD2 -0.00 -0.09 0.12 -0.04 6.97 6.95 1uvgA13 HIS 51 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 1uvgA13 ILE 52 H 0.08 0.12 0.13 -0.55 8.25 8.03 1uvgA13 ILE 52 HA 0.03 0.06 0.62 -0.75 4.18 4.14 1uvgA13 ILE 52 HB 0.02 0.04 0.08 -0.04 1.89 2.00 1uvgA13 ILE 52 HG12 -0.04 -0.01 -0.16 -0.04 1.49 1.24 1uvgA13 ILE 52 HG13 -0.02 -0.03 -0.04 -0.04 1.21 1.08 1uvgA13 ILE 52 HG23 0.03 0.01 -0.24 -0.04 0.93 0.68 1uvgA13 ILE 52 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 1uvgA13 ARG 53 H 0.06 0.82 0.35 -0.55 8.46 9.14 1uvgA13 ARG 53 HA 0.03 0.04 0.56 -0.75 4.34 4.21 1uvgA13 ARG 53 HB2 0.05 -0.13 -0.47 -0.04 1.90 1.31 1uvgA13 ARG 53 HB3 0.04 -0.01 0.06 -0.04 1.80 1.85 1uvgA13 ARG 53 HG2 0.02 0.01 -0.20 -0.04 1.67 1.46 1uvgA13 ARG 53 HG3 0.02 -0.04 0.02 -0.04 1.67 1.64 1uvgA13 ARG 53 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 1uvgA13 ARG 53 HD3 0.03 0.01 -0.07 -0.04 3.22 3.14 1uvgA13 SER 54 H 0.04 0.24 0.19 -0.55 8.46 8.38 1uvgA13 SER 54 HA 0.02 0.09 0.61 -0.75 4.49 4.46 1uvgA13 SER 54 HB2 0.02 -0.04 -0.06 -0.04 3.95 3.82 1uvgA13 SER 54 HB3 0.01 0.08 -0.01 -0.04 3.93 3.98 1uvgA13 THR 55 H 0.01 0.11 0.10 -0.55 8.28 7.96 1uvgA13 THR 55 HA 0.02 -0.05 0.43 -0.75 4.39 4.03 1uvgA13 THR 55 HB 0.01 0.02 0.06 -0.04 4.32 4.37 1uvgA13 THR 55 HG23 0.01 -0.01 0.06 -0.04 1.22 1.24 1uvgA13 GLY 56 H 0.02 0.25 0.37 -0.55 8.43 8.53 1uvgA13 GLY 56 HA2 0.01 0.11 0.63 -0.51 4.01 4.26 1uvgA13 GLY 56 HA3 0.02 -0.04 0.42 -0.51 4.01 3.90 1uvgA13 LYS 57 H 0.01 0.09 0.05 -0.55 8.42 8.02 1uvgA13 LYS 57 HA 0.02 0.14 0.16 -0.75 4.32 3.89 1uvgA13 LYS 57 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 1uvgA13 LYS 57 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.72 1uvgA13 LYS 57 HG2 0.01 0.03 -0.08 -0.04 1.46 1.38 1uvgA13 LYS 57 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 1uvgA13 LYS 57 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 1uvgA13 LYS 57 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1uvgA13 LYS 57 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1uvgA13 LYS 57 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1uvgA13 CYS 58 H 0.01 0.14 0.09 -0.55 8.50 8.19 1uvgA13 CYS 58 HA 0.02 0.14 0.30 -0.75 4.58 4.28 1uvgA13 CYS 58 HB2 -0.01 -0.05 -0.06 -0.04 2.97 2.81 1uvgA13 CYS 58 HB3 0.01 0.07 -0.06 -0.04 2.97 2.94 1uvgA13 GLU 59 H -0.00 -0.04 -0.51 -0.55 8.60 7.50 1uvgA13 GLU 59 HA -0.00 0.17 0.53 -0.75 4.29 4.24 1uvgA13 GLU 59 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.01 1uvgA13 GLU 59 HB3 -0.01 -0.06 -0.04 -0.04 1.99 1.84 1uvgA13 GLU 59 HG2 -0.00 0.12 -0.13 -0.04 2.34 2.29 1uvgA13 GLU 59 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.29 1uvgA13 GLU 60 H 0.00 0.14 -0.40 -0.55 8.60 7.81 1uvgA13 GLU 60 HA 0.00 0.12 0.44 -0.75 4.29 4.10 1uvgA13 GLU 60 HB2 0.00 -0.10 0.07 -0.04 2.09 2.03 1uvgA13 GLU 60 HB3 0.01 0.11 0.06 -0.04 1.99 2.12 1uvgA13 GLU 60 HG2 0.01 0.10 -0.32 -0.04 2.34 2.08 1uvgA13 GLU 60 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1uvgA13 SER 61 H 0.01 0.24 -0.38 -0.55 8.46 7.78 1uvgA13 SER 61 HA 0.01 0.04 0.37 -0.75 4.49 4.16 1uvgA13 SER 61 HB2 0.01 0.06 -0.05 -0.04 3.95 3.93 1uvgA13 SER 61 HB3 0.01 -0.06 -0.00 -0.04 3.93 3.83 1uvgA13 SER 62 H 0.00 0.14 -0.53 -0.55 8.46 7.53 1uvgA13 SER 62 HA 0.00 0.12 0.86 -0.75 4.49 4.72 1uvgA13 SER 62 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 1uvgA13 SER 62 HB3 0.00 -0.04 -0.10 -0.04 3.93 3.75 1uvgA13 THR 63 H 0.00 0.03 0.09 -0.55 8.28 7.84 1uvgA13 THR 63 HA 0.00 0.12 0.43 -0.75 4.39 4.19 1uvgA13 THR 63 HB 0.00 -0.02 0.08 -0.04 4.32 4.35 1uvgA13 THR 63 HG23 0.00 -0.03 0.03 -0.04 1.22 1.18 1uvgA13 PRO 64 HA -0.00 0.01 0.44 -0.51 4.44 4.38 1uvgA13 PRO 64 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 1uvgA13 PRO 64 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 1uvgA13 PRO 64 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1uvgA13 PRO 64 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 1uvgA13 PRO 64 HD2 -0.00 0.04 0.21 -0.04 3.68 3.89 1uvgA13 PRO 64 HD3 -0.00 0.20 0.19 -0.04 3.65 4.01 1uvgA13 GLY 65 H -0.00 0.07 0.15 -0.55 8.43 8.10 1uvgA13 GLY 65 HA2 -0.00 -0.03 0.39 -0.51 4.01 3.86 1uvgA13 GLY 65 HA3 -0.00 0.21 0.46 -0.51 4.01 4.17 1uvgA13 THR 66 H -0.00 0.18 0.16 -0.55 8.28 8.07 1uvgA13 THR 66 HA -0.00 0.17 0.44 -0.75 4.39 4.25 1uvgA13 THR 66 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 1uvgA13 THR 66 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.19 1uvgA13 THR 67 H -0.00 0.05 -0.17 -0.55 8.28 7.60 1uvgA13 THR 67 HA -0.00 0.12 0.39 -0.75 4.39 4.15 1uvgA13 THR 67 HB -0.00 -0.02 -0.00 -0.04 4.32 4.25 1uvgA13 THR 67 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.17 1uvgA13 ALA 68 H -0.00 0.10 -0.56 -0.55 8.40 7.39 1uvgA13 ALA 68 HA -0.00 0.11 0.40 -0.75 4.34 4.10 1uvgA13 ALA 68 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.39 1uvgA13 ALA 69 H -0.00 0.21 -0.41 -0.55 8.40 7.65 1uvgA13 ALA 69 HA -0.00 0.07 0.35 -0.75 4.34 4.00 1uvgA13 ALA 69 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1uvgA13 SER 70 H -0.00 0.18 -0.64 -0.55 8.46 7.45 1uvgA13 SER 70 HA -0.00 0.01 0.42 -0.75 4.49 4.16 1uvgA13 SER 70 HB2 -0.00 0.15 0.06 -0.04 3.95 4.12 1uvgA13 SER 70 HB3 -0.00 -0.07 0.07 -0.04 3.93 3.89 1uvgA13 MET 71 H -0.00 0.23 -0.55 -0.55 8.47 7.59 1uvgA13 MET 71 HA -0.00 0.16 0.84 -0.75 4.52 4.76 1uvgA13 MET 71 HB2 -0.00 -0.03 0.14 -0.04 2.15 2.22 1uvgA13 MET 71 HB3 -0.00 -0.02 0.09 -0.04 2.03 2.06 1uvgA13 MET 71 HG2 -0.00 -0.03 -0.06 -0.04 2.63 2.50 1uvgA13 MET 71 HG3 -0.00 0.00 -0.71 -0.04 2.56 1.81 1uvgA13 MET 71 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1uvgA13 PRO 72 HA -0.00 0.07 0.41 -0.51 4.44 4.41 1uvgA13 PRO 72 HB2 -0.00 -0.07 0.07 -0.04 2.28 2.24 1uvgA13 PRO 72 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 1uvgA13 PRO 72 HG2 -0.00 0.11 -0.02 -0.04 2.03 2.08 1uvgA13 PRO 72 HG3 -0.00 -0.00 0.04 -0.04 2.03 2.03 1uvgA13 PRO 72 HD2 -0.00 0.07 -0.05 -0.04 3.68 3.66 1uvgA13 PRO 72 HD3 -0.00 0.43 -0.38 -0.04 3.65 3.66 1uvgA13 PRO 73 HA -0.00 0.07 0.40 -0.51 4.44 4.40 1uvgA13 PRO 73 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.25 1uvgA13 PRO 73 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.09 1uvgA13 PRO 73 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 1uvgA13 PRO 73 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 1uvgA13 PRO 73 HD2 -0.00 0.13 0.21 -0.04 3.68 3.97 1uvgA13 PRO 73 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 1uvgA13 SER 74 H -0.00 0.17 -0.37 -0.55 8.46 7.71 1uvgA13 SER 74 HA -0.00 0.10 0.73 -0.75 4.49 4.56 1uvgA13 SER 74 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.91 1uvgA13 SER 74 HB3 -0.00 -0.03 -0.21 -0.04 3.93 3.66 1uvgA13 ASP 75 H -0.00 0.05 0.08 -0.55 8.40 7.99 1uvgA13 ASP 75 HA -0.00 0.04 0.38 -0.75 4.63 4.30 1uvgA13 ASP 75 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.75 1uvgA13 ASP 75 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.65 1uvgA13 GLU 76 H -0.00 0.08 0.11 -0.55 8.60 8.24 1uvgA13 GLU 76 HA -0.00 0.05 0.22 -0.75 4.29 3.80 1uvgA13 GLU 76 HB2 -0.00 0.12 -0.24 -0.04 2.09 1.94 1uvgA13 GLU 76 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 1uvgA13 GLU 76 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 1uvgA13 GLU 76 HG3 -0.00 -0.07 -0.11 -0.04 2.34 2.12