============================================================================= 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 -15.610 -1.012 9.814 -99.200 -91.000 TYR 16 0.840 -18.826 -2.730 13.382 -99.200 -91.000 TYR 33 0.840 -12.521 -11.513 18.260 -99.200 -91.000 HIS 41 0.900 -18.018 -2.659 18.423 -99.200 -91.000 HIS 51 0.900 -8.261 -11.516 8.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uvgA20 ASP 1 HA -0.01 -0.02 0.20 -0.75 4.63 4.05 1uvgA20 ASP 1 HB2 0.04 -0.00 0.03 -0.04 2.71 2.73 1uvgA20 ASP 1 HB3 0.12 -0.06 0.15 -0.04 2.70 2.87 1uvgA20 SER 2 H 0.12 0.17 0.13 -0.55 8.46 8.34 1uvgA20 SER 2 HA -0.07 0.06 0.36 -0.75 4.49 4.08 1uvgA20 SER 2 HB2 0.28 -0.03 0.02 -0.04 3.95 4.17 1uvgA20 SER 2 HB3 0.05 0.03 -0.06 -0.04 3.93 3.91 1uvgA20 GLU 3 H 0.08 0.03 -0.59 -0.55 8.60 7.59 1uvgA20 GLU 3 HA 0.05 0.05 0.29 -0.75 4.29 3.92 1uvgA20 GLU 3 HB2 0.03 -0.01 -0.00 -0.04 2.09 2.06 1uvgA20 GLU 3 HB3 0.02 0.05 -0.06 -0.04 1.99 1.96 1uvgA20 GLU 3 HG2 0.02 0.03 0.04 -0.04 2.34 2.38 1uvgA20 GLU 3 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1uvgA20 MET 4 H 0.00 0.78 -0.47 -0.55 8.47 8.24 1uvgA20 MET 4 HA 0.02 0.07 0.50 -0.75 4.52 4.35 1uvgA20 MET 4 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 1uvgA20 MET 4 HB3 0.00 -0.05 0.05 -0.04 2.03 1.98 1uvgA20 MET 4 HG2 -0.00 0.08 0.06 -0.04 2.63 2.73 1uvgA20 MET 4 HG3 -0.01 -0.04 0.03 -0.04 2.56 2.50 1uvgA20 MET 4 HE3 0.02 -0.01 0.02 -0.04 2.10 2.09 1uvgA20 CYS 5 H -0.04 0.40 -0.07 -0.55 8.50 8.24 1uvgA20 CYS 5 HA -0.23 0.04 0.48 -0.75 4.58 4.12 1uvgA20 CYS 5 HB2 -0.01 0.05 0.02 -0.04 2.97 3.00 1uvgA20 CYS 5 HB3 -0.18 -0.01 0.09 -0.04 2.97 2.84 1uvgA20 LYS 6 H 0.06 0.28 -0.64 -0.55 8.42 7.56 1uvgA20 LYS 6 HA 0.09 -0.00 0.33 -0.75 4.32 3.98 1uvgA20 LYS 6 HB2 0.05 0.25 0.07 -0.04 1.87 2.20 1uvgA20 LYS 6 HB3 0.05 -0.06 0.03 -0.04 1.79 1.77 1uvgA20 LYS 6 HG2 0.06 -0.03 -0.03 -0.04 1.46 1.41 1uvgA20 LYS 6 HG3 0.05 -0.02 0.00 -0.04 1.46 1.45 1uvgA20 LYS 6 HD2 0.03 0.04 0.05 -0.04 1.69 1.77 1uvgA20 LYS 6 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1uvgA20 LYS 6 HE2 0.05 -0.07 -0.10 -0.04 2.99 2.83 1uvgA20 LYS 6 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1uvgA20 ASP 7 H 0.14 0.22 -0.70 -0.55 8.40 7.51 1uvgA20 ASP 7 HA 0.06 0.14 0.63 -0.75 4.63 4.70 1uvgA20 ASP 7 HB2 0.04 0.02 -0.21 -0.04 2.71 2.53 1uvgA20 ASP 7 HB3 0.05 -0.02 0.09 -0.04 2.70 2.79 1uvgA20 TYR 8 H 0.22 0.32 0.01 -0.55 8.29 8.29 1uvgA20 TYR 8 HA -0.05 0.17 0.90 -0.75 4.56 4.83 1uvgA20 TYR 8 HB2 -0.12 -0.05 0.11 -0.04 3.06 2.97 1uvgA20 TYR 8 HB3 -0.00 0.17 -0.06 -0.04 2.98 3.04 1uvgA20 TYR 8 HD2 -0.23 0.11 -0.01 -0.04 7.15 6.98 1uvgA20 TYR 8 HE2 0.09 0.01 -0.07 -0.04 6.85 6.85 1uvgA20 ARG 9 H -0.12 0.22 0.17 -0.55 8.46 8.18 1uvgA20 ARG 9 HA -0.50 0.16 0.78 -0.75 4.34 4.03 1uvgA20 ARG 9 HB2 -0.12 -0.03 -0.00 -0.04 1.90 1.70 1uvgA20 ARG 9 HB3 -0.14 -0.02 -0.05 -0.04 1.80 1.54 1uvgA20 ARG 9 HG2 -0.19 0.08 0.01 -0.04 1.67 1.52 1uvgA20 ARG 9 HG3 -0.15 -0.02 -0.64 -0.04 1.67 0.82 1uvgA20 ARG 9 HD2 -0.07 -0.03 -0.09 -0.04 3.22 2.99 1uvgA20 ARG 9 HD3 -0.08 -0.02 -0.05 -0.04 3.22 3.02 1uvgA20 VAL 10 H -0.23 0.23 0.11 -0.55 8.24 7.81 1uvgA20 VAL 10 HA -0.09 0.26 0.89 -0.75 4.13 4.44 1uvgA20 VAL 10 HB 0.03 -0.01 0.01 -0.04 2.12 2.11 1uvgA20 VAL 10 HG13 0.13 -0.02 -0.34 -0.04 0.97 0.71 1uvgA20 VAL 10 HG23 -0.10 0.01 -0.34 -0.04 0.95 0.48 1uvgA20 LEU 11 H -0.02 0.19 0.18 -0.55 8.37 8.17 1uvgA20 LEU 11 HA -0.02 0.32 0.94 -0.75 4.35 4.84 1uvgA20 LEU 11 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.70 1uvgA20 LEU 11 HB3 -0.01 -0.10 0.14 -0.04 1.64 1.63 1uvgA20 LEU 11 HG -0.03 0.10 0.05 -0.04 1.64 1.72 1uvgA20 LEU 11 HD13 -0.05 0.01 -0.25 -0.04 0.93 0.59 1uvgA20 LEU 11 HD23 -0.02 0.00 0.00 -0.04 0.89 0.83 1uvgA20 PRO 12 HA 0.03 0.13 0.40 -0.51 4.44 4.49 1uvgA20 PRO 12 HB2 0.01 0.06 0.00 -0.04 2.28 2.32 1uvgA20 PRO 12 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1uvgA20 PRO 12 HG2 0.00 0.01 0.09 -0.04 2.03 2.08 1uvgA20 PRO 12 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 1uvgA20 PRO 12 HD2 -0.01 0.07 0.26 -0.04 3.68 3.97 1uvgA20 PRO 12 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 1uvgA20 ARG 13 H 0.01 0.00 -0.22 -0.55 8.46 7.70 1uvgA20 ARG 13 HA 0.01 0.22 0.73 -0.75 4.34 4.55 1uvgA20 ARG 13 HB2 0.00 -0.05 0.03 -0.04 1.90 1.84 1uvgA20 ARG 13 HB3 0.00 0.04 0.02 -0.04 1.80 1.83 1uvgA20 ARG 13 HG2 0.01 0.07 -0.06 -0.04 1.67 1.64 1uvgA20 ARG 13 HG3 0.00 -0.08 -0.08 -0.04 1.67 1.47 1uvgA20 ARG 13 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1uvgA20 ARG 13 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1uvgA20 ILE 14 H 0.00 -0.18 -0.19 -0.55 8.25 7.33 1uvgA20 ILE 14 HA 0.00 0.14 0.62 -0.75 4.18 4.20 1uvgA20 ILE 14 HB -0.01 -0.26 0.19 -0.04 1.89 1.77 1uvgA20 ILE 14 HG12 -0.01 -0.13 0.01 -0.04 1.49 1.31 1uvgA20 ILE 14 HG13 -0.02 0.04 -0.00 -0.04 1.21 1.19 1uvgA20 ILE 14 HG23 -0.02 0.06 -0.05 -0.04 0.93 0.87 1uvgA20 ILE 14 HD13 -0.01 0.03 -0.14 -0.04 0.88 0.72 1uvgA20 GLY 15 H 0.03 0.45 0.12 -0.55 8.43 8.49 1uvgA20 GLY 15 HA2 0.08 0.11 0.40 -0.51 4.01 4.09 1uvgA20 GLY 15 HA3 0.11 0.03 0.28 -0.51 4.01 3.92 1uvgA20 TYR 16 H 0.23 0.09 0.13 -0.55 8.29 8.20 1uvgA20 TYR 16 HA 0.12 0.17 0.78 -0.75 4.56 4.87 1uvgA20 TYR 16 HB2 0.39 -0.03 0.01 -0.04 3.06 3.38 1uvgA20 TYR 16 HB3 -0.14 -0.02 -0.10 -0.04 2.98 2.68 1uvgA20 TYR 16 HD2 0.17 0.07 -0.13 -0.04 7.15 7.23 1uvgA20 TYR 16 HE2 -0.02 0.06 -0.07 -0.04 6.85 6.77 1uvgA20 LEU 17 H 0.02 0.16 0.13 -0.55 8.37 8.14 1uvgA20 LEU 17 HA 0.08 0.19 0.91 -0.75 4.35 4.78 1uvgA20 LEU 17 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 1uvgA20 LEU 17 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.61 1uvgA20 LEU 17 HG 0.00 -0.03 -0.04 -0.04 1.64 1.54 1uvgA20 LEU 17 HD13 0.02 0.06 -0.10 -0.04 0.93 0.87 1uvgA20 LEU 17 HD23 -0.03 0.01 -0.26 -0.04 0.89 0.56 1uvgA20 CYS 18 H 0.04 0.28 0.16 -0.55 8.50 8.44 1uvgA20 CYS 18 HA 0.05 0.12 0.70 -0.75 4.58 4.70 1uvgA20 CYS 18 HB2 -0.03 0.04 -0.10 -0.04 2.97 2.84 1uvgA20 CYS 18 HB3 -0.03 -0.07 0.02 -0.04 2.97 2.85 1uvgA20 PRO 19 HA 0.01 0.08 0.46 -0.51 4.44 4.48 1uvgA20 PRO 19 HB2 0.00 -0.07 0.08 -0.04 2.28 2.25 1uvgA20 PRO 19 HB3 0.01 0.06 0.14 -0.04 2.02 2.18 1uvgA20 PRO 19 HG2 -0.00 0.10 0.07 -0.04 2.03 2.15 1uvgA20 PRO 19 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1uvgA20 PRO 19 HD2 -0.00 -0.03 0.24 -0.04 3.68 3.84 1uvgA20 PRO 19 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 1uvgA20 LYS 20 H 0.00 0.09 0.18 -0.55 8.42 8.14 1uvgA20 LYS 20 HA -0.00 0.17 0.57 -0.75 4.32 4.31 1uvgA20 LYS 20 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 1uvgA20 LYS 20 HB3 0.00 -0.03 0.08 -0.04 1.79 1.80 1uvgA20 LYS 20 HG2 -0.00 -0.00 -0.00 -0.04 1.46 1.41 1uvgA20 LYS 20 HG3 -0.00 -0.02 0.00 -0.04 1.46 1.40 1uvgA20 LYS 20 HD2 -0.00 0.04 0.06 -0.04 1.69 1.75 1uvgA20 LYS 20 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 1uvgA20 LYS 20 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1uvgA20 LYS 20 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1uvgA20 ASP 21 H -0.00 -0.05 -0.03 -0.55 8.40 7.78 1uvgA20 ASP 21 HA -0.00 0.03 0.39 -0.75 4.63 4.29 1uvgA20 ASP 21 HB2 0.00 -0.04 0.05 -0.04 2.71 2.69 1uvgA20 ASP 21 HB3 0.00 0.08 -0.03 -0.04 2.70 2.70 1uvgA20 LEU 22 H -0.00 0.11 0.19 -0.55 8.37 8.12 1uvgA20 LEU 22 HA -0.00 0.05 0.63 -0.75 4.35 4.28 1uvgA20 LEU 22 HB2 -0.00 0.06 0.07 -0.04 1.64 1.73 1uvgA20 LEU 22 HB3 -0.00 -0.02 0.18 -0.04 1.64 1.76 1uvgA20 LEU 22 HG 0.00 0.03 -0.38 -0.04 1.64 1.25 1uvgA20 LEU 22 HD13 0.00 0.02 -0.27 -0.04 0.93 0.63 1uvgA20 LEU 22 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1uvgA20 LYS 23 H 0.00 0.12 0.11 -0.55 8.42 8.10 1uvgA20 LYS 23 HA 0.01 0.20 0.93 -0.75 4.32 4.71 1uvgA20 LYS 23 HB2 0.00 -0.07 0.14 -0.04 1.87 1.89 1uvgA20 LYS 23 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 1uvgA20 LYS 23 HG2 0.00 0.07 -0.04 -0.04 1.46 1.46 1uvgA20 LYS 23 HG3 0.00 -0.06 -0.49 -0.04 1.46 0.87 1uvgA20 LYS 23 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1uvgA20 LYS 23 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1uvgA20 LYS 23 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1uvgA20 LYS 23 HE3 0.00 -0.02 -0.12 -0.04 2.99 2.81 1uvgA20 PRO 24 HA 0.02 0.33 0.62 -0.51 4.44 4.91 1uvgA20 PRO 24 HB2 0.01 -0.16 -0.06 -0.04 2.28 2.02 1uvgA20 PRO 24 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 1uvgA20 PRO 24 HG2 0.01 -0.05 0.19 -0.04 2.03 2.14 1uvgA20 PRO 24 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1uvgA20 PRO 24 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 1uvgA20 PRO 24 HD3 0.01 0.14 0.00 -0.04 3.65 3.75 1uvgA20 VAL 25 H 0.06 0.77 0.33 -0.55 8.24 8.85 1uvgA20 VAL 25 HA 0.04 0.07 1.03 -0.75 4.13 4.51 1uvgA20 VAL 25 HB 0.05 -0.03 0.05 -0.04 2.12 2.15 1uvgA20 VAL 25 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.72 1uvgA20 VAL 25 HG23 0.14 -0.06 -0.08 -0.04 0.95 0.91 1uvgA20 CYS 26 H 0.05 0.58 0.34 -0.55 8.50 8.92 1uvgA20 CYS 26 HA 0.04 -0.05 1.01 -0.75 4.58 4.82 1uvgA20 CYS 26 HB2 0.02 0.14 -0.20 -0.04 2.97 2.89 1uvgA20 CYS 26 HB3 0.03 -0.21 0.19 -0.04 2.97 2.95 1uvgA20 GLY 27 H 0.05 0.92 0.56 -0.55 8.43 9.42 1uvgA20 GLY 27 HA2 0.28 -0.04 0.32 -0.51 4.01 4.06 1uvgA20 GLY 27 HA3 0.19 0.24 0.85 -0.51 4.01 4.78 1uvgA20 ASP 28 H 0.10 0.63 0.30 -0.55 8.40 8.88 1uvgA20 ASP 28 HA 0.05 0.12 0.46 -0.75 4.63 4.51 1uvgA20 ASP 28 HB2 0.07 0.06 0.10 -0.04 2.71 2.89 1uvgA20 ASP 28 HB3 0.09 0.07 -0.06 -0.04 2.70 2.76 1uvgA20 ASP 29 H 0.08 -0.03 -0.46 -0.55 8.40 7.45 1uvgA20 ASP 29 HA 0.03 0.21 0.60 -0.75 4.63 4.72 1uvgA20 ASP 29 HB2 0.03 0.08 0.10 -0.04 2.71 2.88 1uvgA20 ASP 29 HB3 0.04 -0.03 0.01 -0.04 2.70 2.68 1uvgA20 GLY 30 H 0.03 0.32 -0.54 -0.55 8.43 7.69 1uvgA20 GLY 30 HA2 -0.00 0.14 0.59 -0.51 4.01 4.24 1uvgA20 GLY 30 HA3 -0.00 0.03 0.27 -0.51 4.01 3.81 1uvgA20 GLN 31 H 0.00 -0.04 -0.10 -0.55 8.47 7.78 1uvgA20 GLN 31 HA -0.12 0.27 0.90 -0.75 4.36 4.65 1uvgA20 GLN 31 HB2 -0.11 -0.11 -0.08 -0.04 2.15 1.81 1uvgA20 GLN 31 HB3 -0.39 0.01 0.03 -0.04 2.02 1.63 1uvgA20 GLN 31 HG2 -0.09 0.07 -0.10 -0.04 2.40 2.24 1uvgA20 GLN 31 HG3 -0.03 0.06 -0.52 -0.04 2.39 1.85 1uvgA20 GLN 31 HE21 -0.01 0.05 -0.07 -0.04 6.97 6.90 1uvgA20 GLN 31 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 1uvgA20 THR 32 H -0.34 0.28 0.18 -0.55 8.28 7.85 1uvgA20 THR 32 HA -0.11 0.13 1.09 -0.75 4.39 4.74 1uvgA20 THR 32 HB -0.12 0.05 0.11 -0.04 4.32 4.32 1uvgA20 THR 32 HG23 -0.03 0.10 -0.07 -0.04 1.22 1.18 1uvgA20 TYR 33 H 0.12 0.54 0.18 -0.55 8.29 8.57 1uvgA20 TYR 33 HA -0.02 0.14 0.92 -0.75 4.56 4.85 1uvgA20 TYR 33 HB2 -0.03 0.03 -0.06 -0.04 3.06 2.95 1uvgA20 TYR 33 HB3 -0.03 0.03 -0.19 -0.04 2.98 2.75 1uvgA20 TYR 33 HD2 -0.03 0.05 -0.16 -0.04 7.15 6.97 1uvgA20 TYR 33 HE2 -0.03 -0.04 -0.14 -0.04 6.85 6.60 1uvgA20 ASN 34 H 0.05 0.15 0.07 -0.55 8.53 8.26 1uvgA20 ASN 34 HA 0.02 0.01 0.32 -0.75 4.76 4.35 1uvgA20 ASN 34 HB2 0.02 -0.15 0.17 -0.04 2.88 2.88 1uvgA20 ASN 34 HB3 0.01 0.04 0.02 -0.04 2.79 2.82 1uvgA20 ASN 34 HD21 0.01 -0.00 0.06 -0.04 7.03 7.06 1uvgA20 ASN 34 HD22 0.00 0.05 0.05 -0.04 7.74 7.80 1uvgA20 ASN 35 H 0.02 0.04 -0.00 -0.55 8.53 8.04 1uvgA20 ASN 35 HA 0.00 0.06 0.62 -0.75 4.76 4.69 1uvgA20 ASN 35 HB2 -0.01 0.09 0.06 -0.04 2.88 2.98 1uvgA20 ASN 35 HB3 -0.02 -0.07 0.08 -0.04 2.79 2.73 1uvgA20 ASN 35 HD21 -0.01 0.16 -0.08 -0.04 7.03 7.06 1uvgA20 ASN 35 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.64 1uvgA20 PRO 36 HA -0.02 0.11 0.38 -0.51 4.44 4.40 1uvgA20 PRO 36 HB2 -0.02 0.06 0.03 -0.04 2.28 2.30 1uvgA20 PRO 36 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 1uvgA20 PRO 36 HG2 -0.02 -0.12 0.20 -0.04 2.03 2.05 1uvgA20 PRO 36 HG3 -0.01 0.09 0.12 -0.04 2.03 2.20 1uvgA20 PRO 36 HD2 -0.01 0.09 0.33 -0.04 3.68 4.05 1uvgA20 PRO 36 HD3 0.00 0.43 0.39 -0.04 3.65 4.43 1uvgA20 CYS 37 H -0.04 0.22 0.02 -0.55 8.50 8.15 1uvgA20 CYS 37 HA -0.09 0.11 0.42 -0.75 4.58 4.27 1uvgA20 CYS 37 HB2 -0.00 0.05 0.18 -0.04 2.97 3.16 1uvgA20 CYS 37 HB3 -0.04 -0.03 0.13 -0.04 2.97 2.99 1uvgA20 MET 38 H -0.08 0.05 -0.71 -0.55 8.47 7.18 1uvgA20 MET 38 HA -0.17 0.06 0.29 -0.75 4.52 3.94 1uvgA20 MET 38 HB2 -0.02 0.11 0.01 -0.04 2.15 2.21 1uvgA20 MET 38 HB3 0.02 -0.04 -0.00 -0.04 2.03 1.97 1uvgA20 MET 38 HG2 -0.11 0.03 0.01 -0.04 2.63 2.51 1uvgA20 MET 38 HG3 -0.09 0.02 -0.05 -0.04 2.56 2.40 1uvgA20 MET 38 HE3 -0.04 0.03 -0.02 -0.04 2.10 2.03 1uvgA20 LEU 39 H -0.17 0.52 -0.85 -0.55 8.37 7.33 1uvgA20 LEU 39 HA -0.71 -0.01 0.38 -0.75 4.35 3.26 1uvgA20 LEU 39 HB2 -0.31 -0.01 0.04 -0.04 1.64 1.31 1uvgA20 LEU 39 HB3 -0.25 0.20 0.15 -0.04 1.64 1.70 1uvgA20 LEU 39 HG -0.42 0.03 -0.42 -0.04 1.64 0.79 1uvgA20 LEU 39 HD13 -1.56 -0.03 -0.16 -0.04 0.93 -0.86 1uvgA20 LEU 39 HD23 -0.19 0.00 -0.22 -0.04 0.89 0.44 1uvgA20 CYS 40 H -0.28 0.31 -0.06 -0.55 8.50 7.93 1uvgA20 CYS 40 HA -0.25 0.05 0.35 -0.75 4.58 3.98 1uvgA20 CYS 40 HB2 -0.22 0.00 0.05 -0.04 2.97 2.76 1uvgA20 CYS 40 HB3 -0.37 0.09 -0.02 -0.04 2.97 2.64 1uvgA20 HIS 41 H -0.33 0.19 -0.83 -0.55 8.41 6.89 1uvgA20 HIS 41 HA -0.34 0.07 0.42 -0.75 4.63 4.03 1uvgA20 HIS 41 HB2 -0.52 0.04 0.03 -0.04 3.26 2.76 1uvgA20 HIS 41 HB3 -0.19 0.11 0.14 -0.04 3.20 3.22 1uvgA20 HIS 41 HD2 -0.03 -0.00 -0.08 -0.04 6.97 6.82 1uvgA20 HIS 41 HE1 0.16 -0.05 -0.01 -0.04 7.75 7.81 1uvgA20 GLU 42 H -0.04 0.64 0.05 -0.55 8.60 8.71 1uvgA20 GLU 42 HA -0.02 0.02 0.42 -0.75 4.29 3.95 1uvgA20 GLU 42 HB2 0.19 0.01 0.15 -0.04 2.09 2.40 1uvgA20 GLU 42 HB3 0.23 0.06 0.06 -0.04 1.99 2.29 1uvgA20 GLU 42 HG2 0.16 -0.02 -0.00 -0.04 2.34 2.43 1uvgA20 GLU 42 HG3 0.08 -0.00 0.10 -0.04 2.34 2.47 1uvgA20 ASN 43 H -0.16 0.32 -0.77 -0.55 8.53 7.37 1uvgA20 ASN 43 HA -0.05 -0.02 0.49 -0.75 4.76 4.42 1uvgA20 ASN 43 HB2 -0.16 0.10 0.15 -0.04 2.88 2.93 1uvgA20 ASN 43 HB3 -0.11 0.12 0.12 -0.04 2.79 2.88 1uvgA20 ASN 43 HD21 -0.25 -0.05 -0.17 -0.04 7.03 6.52 1uvgA20 ASN 43 HD22 -0.37 -0.09 -0.26 -0.04 7.74 6.98 1uvgA20 LEU 44 H -0.08 0.45 -0.21 -0.55 8.37 7.97 1uvgA20 LEU 44 HA 0.05 0.04 0.45 -0.75 4.35 4.13 1uvgA20 LEU 44 HB2 0.13 0.07 0.18 -0.04 1.64 1.99 1uvgA20 LEU 44 HB3 -0.07 0.05 0.12 -0.04 1.64 1.69 1uvgA20 LEU 44 HG 0.16 -0.05 -0.01 -0.04 1.64 1.69 1uvgA20 LEU 44 HD13 0.01 0.00 -0.21 -0.04 0.93 0.69 1uvgA20 LEU 44 HD23 0.15 -0.00 0.06 -0.04 0.89 1.06 1uvgA20 ILE 45 H -0.08 0.28 -0.27 -0.55 8.25 7.62 1uvgA20 ILE 45 HA -0.03 0.06 0.43 -0.75 4.18 3.89 1uvgA20 ILE 45 HB -0.02 0.06 0.07 -0.04 1.89 1.95 1uvgA20 ILE 45 HG12 -0.15 0.16 0.11 -0.04 1.49 1.57 1uvgA20 ILE 45 HG13 -0.08 -0.06 0.01 -0.04 1.21 1.04 1uvgA20 ILE 45 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.87 1uvgA20 ILE 45 HD13 -0.14 -0.04 -0.10 -0.04 0.88 0.56 1uvgA20 ARG 46 H -0.01 0.34 -0.18 -0.55 8.46 8.06 1uvgA20 ARG 46 HA 0.00 0.07 0.51 -0.75 4.34 4.17 1uvgA20 ARG 46 HB2 0.01 -0.03 0.11 -0.04 1.90 1.94 1uvgA20 ARG 46 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 1uvgA20 ARG 46 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.62 1uvgA20 ARG 46 HG3 0.02 0.16 0.09 -0.04 1.67 1.90 1uvgA20 ARG 46 HD2 0.08 -0.04 -0.06 -0.04 3.22 3.15 1uvgA20 ARG 46 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1uvgA20 GLN 47 H -0.01 0.40 -0.36 -0.55 8.47 7.96 1uvgA20 GLN 47 HA 0.01 0.01 0.32 -0.75 4.36 3.95 1uvgA20 GLN 47 HB2 0.00 0.23 0.04 -0.04 2.15 2.38 1uvgA20 GLN 47 HB3 0.01 -0.12 0.19 -0.04 2.02 2.06 1uvgA20 GLN 47 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 1uvgA20 GLN 47 HG3 0.00 0.15 -0.44 -0.04 2.39 2.06 1uvgA20 GLN 47 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 1uvgA20 GLN 47 HE22 0.00 -0.09 0.00 -0.04 7.69 7.57 1uvgA20 THR 48 H -0.02 0.24 0.02 -0.55 8.28 7.98 1uvgA20 THR 48 HA -0.01 0.22 0.85 -0.75 4.39 4.69 1uvgA20 THR 48 HB -0.01 -0.03 -0.00 -0.04 4.32 4.23 1uvgA20 THR 48 HG23 0.00 0.04 -0.37 -0.04 1.22 0.85 1uvgA20 ASN 49 H -0.03 0.19 0.02 -0.55 8.53 8.16 1uvgA20 ASN 49 HA -0.15 0.18 0.63 -0.75 4.76 4.67 1uvgA20 ASN 49 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.91 1uvgA20 ASN 49 HB3 0.00 0.05 0.04 -0.04 2.79 2.84 1uvgA20 ASN 49 HD21 0.15 0.02 0.02 -0.04 7.03 7.18 1uvgA20 ASN 49 HD22 0.12 0.00 0.02 -0.04 7.74 7.84 1uvgA20 THR 50 H -0.19 0.37 -0.43 -0.55 8.28 7.49 1uvgA20 THR 50 HA -0.16 0.03 0.44 -0.75 4.39 3.94 1uvgA20 THR 50 HB -0.18 0.05 -0.02 -0.04 4.32 4.13 1uvgA20 THR 50 HG23 0.05 -0.04 -0.07 -0.04 1.22 1.12 1uvgA20 HIS 51 H -0.02 0.08 0.21 -0.55 8.41 8.13 1uvgA20 HIS 51 HA -0.05 0.09 0.90 -0.75 4.63 4.82 1uvgA20 HIS 51 HB2 -0.00 0.05 -0.00 -0.04 3.26 3.27 1uvgA20 HIS 51 HB3 -0.01 -0.03 0.15 -0.04 3.20 3.26 1uvgA20 HIS 51 HD2 0.00 -0.05 0.03 -0.04 6.97 6.91 1uvgA20 HIS 51 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.59 1uvgA20 ILE 52 H 0.08 0.11 0.16 -0.55 8.25 8.05 1uvgA20 ILE 52 HA 0.06 0.19 0.69 -0.75 4.18 4.38 1uvgA20 ILE 52 HB 0.03 0.01 0.10 -0.04 1.89 1.98 1uvgA20 ILE 52 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.40 1uvgA20 ILE 52 HG13 -0.00 -0.10 0.08 -0.04 1.21 1.15 1uvgA20 ILE 52 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 1uvgA20 ILE 52 HD13 -0.00 0.02 -0.00 -0.04 0.88 0.86 1uvgA20 ARG 53 H 0.07 0.99 0.33 -0.55 8.46 9.30 1uvgA20 ARG 53 HA 0.04 0.08 0.50 -0.75 4.34 4.21 1uvgA20 ARG 53 HB2 0.05 -0.09 -0.50 -0.04 1.90 1.32 1uvgA20 ARG 53 HB3 0.04 -0.06 -0.22 -0.04 1.80 1.52 1uvgA20 ARG 53 HG2 0.02 0.02 -0.27 -0.04 1.67 1.40 1uvgA20 ARG 53 HG3 0.03 -0.01 0.01 -0.04 1.67 1.65 1uvgA20 ARG 53 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1uvgA20 ARG 53 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.10 1uvgA20 SER 54 H 0.04 0.17 0.13 -0.55 8.46 8.26 1uvgA20 SER 54 HA 0.02 0.10 0.51 -0.75 4.49 4.37 1uvgA20 SER 54 HB2 0.02 0.03 -0.35 -0.04 3.95 3.61 1uvgA20 SER 54 HB3 0.02 0.04 -0.16 -0.04 3.93 3.78 1uvgA20 THR 55 H 0.01 0.12 0.12 -0.55 8.28 7.98 1uvgA20 THR 55 HA 0.02 0.00 0.55 -0.75 4.39 4.20 1uvgA20 THR 55 HB 0.01 0.02 0.07 -0.04 4.32 4.39 1uvgA20 THR 55 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 1uvgA20 GLY 56 H 0.02 0.31 0.43 -0.55 8.43 8.64 1uvgA20 GLY 56 HA2 0.01 0.11 0.62 -0.51 4.01 4.24 1uvgA20 GLY 56 HA3 0.01 0.01 0.39 -0.51 4.01 3.91 1uvgA20 LYS 57 H 0.00 0.10 0.03 -0.55 8.42 8.00 1uvgA20 LYS 57 HA -0.00 0.17 0.20 -0.75 4.32 3.93 1uvgA20 LYS 57 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 1uvgA20 LYS 57 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 1uvgA20 LYS 57 HG2 -0.01 0.05 -0.10 -0.04 1.46 1.37 1uvgA20 LYS 57 HG3 -0.00 0.01 0.03 -0.04 1.46 1.45 1uvgA20 LYS 57 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1uvgA20 LYS 57 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1uvgA20 LYS 57 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1uvgA20 LYS 57 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1uvgA20 CYS 58 H -0.02 0.16 0.10 -0.55 8.50 8.20 1uvgA20 CYS 58 HA 0.00 0.11 0.27 -0.75 4.58 4.20 1uvgA20 CYS 58 HB2 -0.03 -0.03 -0.05 -0.04 2.97 2.83 1uvgA20 CYS 58 HB3 -0.01 0.07 -0.02 -0.04 2.97 2.98 1uvgA20 GLU 59 H -0.02 -0.07 -0.63 -0.55 8.60 7.34 1uvgA20 GLU 59 HA -0.01 0.17 0.53 -0.75 4.29 4.23 1uvgA20 GLU 59 HB2 -0.02 -0.02 -0.02 -0.04 2.09 2.00 1uvgA20 GLU 59 HB3 -0.01 -0.07 -0.05 -0.04 1.99 1.81 1uvgA20 GLU 59 HG2 -0.01 0.10 -0.13 -0.04 2.34 2.26 1uvgA20 GLU 59 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 1uvgA20 GLU 60 H -0.01 0.13 -0.26 -0.55 8.60 7.92 1uvgA20 GLU 60 HA -0.00 0.05 0.35 -0.75 4.29 3.93 1uvgA20 GLU 60 HB2 -0.00 -0.13 0.10 -0.04 2.09 2.02 1uvgA20 GLU 60 HB3 0.00 0.13 0.05 -0.04 1.99 2.13 1uvgA20 GLU 60 HG2 0.00 0.10 -0.33 -0.04 2.34 2.08 1uvgA20 GLU 60 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 1uvgA20 SER 61 H 0.00 0.25 -0.49 -0.55 8.46 7.67 1uvgA20 SER 61 HA 0.00 0.01 0.32 -0.75 4.49 4.06 1uvgA20 SER 61 HB2 0.00 0.10 -0.03 -0.04 3.95 3.98 1uvgA20 SER 61 HB3 0.00 -0.06 -0.03 -0.04 3.93 3.81 1uvgA20 SER 62 H -0.00 0.19 -0.39 -0.55 8.46 7.71 1uvgA20 SER 62 HA -0.00 0.10 0.89 -0.75 4.49 4.73 1uvgA20 SER 62 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 1uvgA20 SER 62 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 1uvgA20 THR 63 H -0.00 0.04 0.12 -0.55 8.28 7.89 1uvgA20 THR 63 HA -0.00 0.15 0.43 -0.75 4.39 4.21 1uvgA20 THR 63 HB -0.00 -0.28 0.06 -0.04 4.32 4.06 1uvgA20 THR 63 HG23 -0.00 0.02 0.07 -0.04 1.22 1.27 1uvgA20 PRO 64 HA -0.01 0.18 0.43 -0.51 4.44 4.53 1uvgA20 PRO 64 HB2 -0.00 0.00 0.03 -0.04 2.28 2.26 1uvgA20 PRO 64 HB3 -0.01 0.09 0.12 -0.04 2.02 2.19 1uvgA20 PRO 64 HG2 -0.00 -0.25 0.13 -0.04 2.03 1.87 1uvgA20 PRO 64 HG3 -0.00 0.11 0.10 -0.04 2.03 2.19 1uvgA20 PRO 64 HD2 -0.00 0.03 0.26 -0.04 3.68 3.92 1uvgA20 PRO 64 HD3 -0.00 0.26 0.21 -0.04 3.65 4.08 1uvgA20 GLY 65 H -0.00 0.06 -0.23 -0.55 8.43 7.71 1uvgA20 GLY 65 HA2 -0.00 0.28 0.64 -0.51 4.01 4.42 1uvgA20 GLY 65 HA3 -0.00 0.00 0.27 -0.51 4.01 3.77 1uvgA20 THR 66 H -0.00 0.07 -0.16 -0.55 8.28 7.64 1uvgA20 THR 66 HA -0.00 0.17 0.41 -0.75 4.39 4.21 1uvgA20 THR 66 HB -0.00 0.06 0.05 -0.04 4.32 4.39 1uvgA20 THR 66 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.16 1uvgA20 THR 67 H -0.00 -0.00 -0.29 -0.55 8.28 7.43 1uvgA20 THR 67 HA -0.00 0.13 0.42 -0.75 4.39 4.18 1uvgA20 THR 67 HB -0.00 0.07 0.04 -0.04 4.32 4.39 1uvgA20 THR 67 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.19 1uvgA20 ALA 68 H -0.00 0.22 -0.50 -0.55 8.40 7.57 1uvgA20 ALA 68 HA -0.00 0.04 0.38 -0.75 4.34 4.01 1uvgA20 ALA 68 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1uvgA20 ALA 69 H -0.00 0.22 -0.39 -0.55 8.40 7.68 1uvgA20 ALA 69 HA -0.00 0.08 0.39 -0.75 4.34 4.06 1uvgA20 ALA 69 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1uvgA20 SER 70 H -0.00 0.17 -0.49 -0.55 8.46 7.58 1uvgA20 SER 70 HA -0.00 0.05 0.34 -0.75 4.49 4.13 1uvgA20 SER 70 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.89 1uvgA20 SER 70 HB3 -0.00 -0.11 0.09 -0.04 3.93 3.87 1uvgA20 MET 71 H -0.00 0.19 -0.42 -0.55 8.47 7.69 1uvgA20 MET 71 HA -0.00 -0.09 0.33 -0.75 4.52 4.00 1uvgA20 MET 71 HB2 -0.00 0.20 0.22 -0.04 2.15 2.53 1uvgA20 MET 71 HB3 -0.00 -0.03 0.02 -0.04 2.03 1.97 1uvgA20 MET 71 HG2 -0.00 -0.03 0.05 -0.04 2.63 2.61 1uvgA20 MET 71 HG3 -0.00 -0.06 0.03 -0.04 2.56 2.49 1uvgA20 MET 71 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 1uvgA20 PRO 72 HA -0.00 -0.01 0.42 -0.51 4.44 4.34 1uvgA20 PRO 72 HB2 -0.00 -0.01 0.00 -0.04 2.28 2.24 1uvgA20 PRO 72 HB3 -0.00 -0.08 0.09 -0.04 2.02 1.98 1uvgA20 PRO 72 HG2 -0.00 0.25 0.03 -0.04 2.03 2.27 1uvgA20 PRO 72 HG3 -0.00 -0.07 0.06 -0.04 2.03 1.97 1uvgA20 PRO 72 HD2 -0.00 0.02 -0.35 -0.04 3.68 3.30 1uvgA20 PRO 72 HD3 -0.00 0.01 0.13 -0.04 3.65 3.75 1uvgA20 PRO 73 HA -0.00 0.12 0.41 -0.51 4.44 4.47 1uvgA20 PRO 73 HB2 -0.00 -0.02 0.00 -0.04 2.28 2.22 1uvgA20 PRO 73 HB3 -0.00 0.02 0.12 -0.04 2.02 2.13 1uvgA20 PRO 73 HG2 -0.00 -0.02 0.06 -0.04 2.03 2.03 1uvgA20 PRO 73 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 1uvgA20 PRO 73 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 1uvgA20 PRO 73 HD3 -0.00 0.16 0.21 -0.04 3.65 3.99 1uvgA20 SER 74 H -0.00 0.13 -0.25 -0.55 8.46 7.80 1uvgA20 SER 74 HA -0.00 0.18 0.88 -0.75 4.49 4.79 1uvgA20 SER 74 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.86 1uvgA20 SER 74 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.85 1uvgA20 ASP 75 H -0.00 0.14 0.08 -0.55 8.40 8.07 1uvgA20 ASP 75 HA -0.00 0.16 0.36 -0.75 4.63 4.40 1uvgA20 ASP 75 HB2 -0.00 -0.06 0.08 -0.04 2.71 2.70 1uvgA20 ASP 75 HB3 -0.00 -0.00 0.01 -0.04 2.70 2.67 1uvgA20 GLU 76 H -0.00 0.04 -0.33 -0.55 8.60 7.76 1uvgA20 GLU 76 HA -0.00 0.24 0.45 -0.75 4.29 4.22 1uvgA20 GLU 76 HB2 -0.00 0.07 -0.27 -0.04 2.09 1.85 1uvgA20 GLU 76 HB3 -0.00 -0.04 -0.04 -0.04 1.99 1.87 1uvgA20 GLU 76 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1uvgA20 GLU 76 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39