============================================================================= 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 -15.344 -1.528 10.190 -99.200 -91.000 TYR 16 0.840 -18.814 -3.197 13.187 -99.200 -91.000 TYR 33 0.840 -12.711 -11.787 18.666 -99.200 -91.000 HIS 41 0.900 -17.656 -2.549 18.461 -99.200 -91.000 HIS 51 0.900 -8.068 -10.519 9.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uvgA21 ASP 1 HA 0.01 0.00 0.17 -0.75 4.63 4.06 1uvgA21 ASP 1 HB2 0.01 -0.01 0.02 -0.04 2.71 2.69 1uvgA21 ASP 1 HB3 0.02 -0.08 0.11 -0.04 2.70 2.71 1uvgA21 SER 2 H 0.03 0.14 0.11 -0.55 8.46 8.20 1uvgA21 SER 2 HA 0.02 0.06 0.35 -0.75 4.49 4.16 1uvgA21 SER 2 HB2 0.14 -0.13 0.19 -0.04 3.95 4.11 1uvgA21 SER 2 HB3 0.24 0.15 -0.05 -0.04 3.93 4.23 1uvgA21 GLU 3 H 0.04 0.03 -0.54 -0.55 8.60 7.58 1uvgA21 GLU 3 HA 0.04 0.06 0.30 -0.75 4.29 3.93 1uvgA21 GLU 3 HB2 0.01 -0.02 0.01 -0.04 2.09 2.04 1uvgA21 GLU 3 HB3 0.01 0.06 -0.05 -0.04 1.99 1.96 1uvgA21 GLU 3 HG2 -0.05 0.04 0.04 -0.04 2.34 2.33 1uvgA21 GLU 3 HG3 -0.05 -0.07 0.01 -0.04 2.34 2.20 1uvgA21 MET 4 H 0.03 0.87 -0.36 -0.55 8.47 8.46 1uvgA21 MET 4 HA 0.03 0.08 0.54 -0.75 4.52 4.41 1uvgA21 MET 4 HB2 0.01 0.08 0.08 -0.04 2.15 2.28 1uvgA21 MET 4 HB3 0.01 -0.05 0.04 -0.04 2.03 1.99 1uvgA21 MET 4 HG2 0.01 -0.05 -0.00 -0.04 2.63 2.55 1uvgA21 MET 4 HG3 0.01 0.02 0.04 -0.04 2.56 2.60 1uvgA21 MET 4 HE3 0.01 -0.03 0.01 -0.04 2.10 2.05 1uvgA21 CYS 5 H 0.03 0.26 -0.11 -0.55 8.50 8.13 1uvgA21 CYS 5 HA -0.05 0.06 0.49 -0.75 4.58 4.32 1uvgA21 CYS 5 HB2 0.01 0.05 0.04 -0.04 2.97 3.02 1uvgA21 CYS 5 HB3 -0.29 -0.04 0.10 -0.04 2.97 2.69 1uvgA21 LYS 6 H 0.11 0.24 -0.81 -0.55 8.42 7.41 1uvgA21 LYS 6 HA 0.16 -0.01 0.33 -0.75 4.32 4.04 1uvgA21 LYS 6 HB2 0.08 0.30 0.10 -0.04 1.87 2.31 1uvgA21 LYS 6 HB3 0.08 -0.04 -0.04 -0.04 1.79 1.76 1uvgA21 LYS 6 HG2 0.22 -0.02 -0.05 -0.04 1.46 1.57 1uvgA21 LYS 6 HG3 0.13 -0.04 -0.08 -0.04 1.46 1.42 1uvgA21 LYS 6 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 1uvgA21 LYS 6 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 1uvgA21 LYS 6 HE2 -0.15 -0.10 -0.11 -0.04 2.99 2.59 1uvgA21 LYS 6 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.81 1uvgA21 ASP 7 H 0.15 0.22 -0.50 -0.55 8.40 7.72 1uvgA21 ASP 7 HA 0.05 0.17 0.69 -0.75 4.63 4.79 1uvgA21 ASP 7 HB2 0.05 -0.03 0.07 -0.04 2.71 2.76 1uvgA21 ASP 7 HB3 0.03 -0.03 0.13 -0.04 2.70 2.79 1uvgA21 TYR 8 H 0.19 0.22 -0.10 -0.55 8.29 8.05 1uvgA21 TYR 8 HA -0.03 0.20 0.90 -0.75 4.56 4.89 1uvgA21 TYR 8 HB2 -0.08 -0.06 0.16 -0.04 3.06 3.04 1uvgA21 TYR 8 HB3 -0.01 0.12 -0.00 -0.04 2.98 3.05 1uvgA21 TYR 8 HD2 -0.11 0.13 -0.05 -0.04 7.15 7.07 1uvgA21 TYR 8 HE2 -0.06 0.02 -0.14 -0.04 6.85 6.64 1uvgA21 ARG 9 H 0.07 0.22 0.18 -0.55 8.46 8.38 1uvgA21 ARG 9 HA -0.41 0.15 0.67 -0.75 4.34 4.00 1uvgA21 ARG 9 HB2 -0.11 0.08 -0.28 -0.04 1.90 1.55 1uvgA21 ARG 9 HB3 -0.07 -0.04 -0.06 -0.04 1.80 1.60 1uvgA21 ARG 9 HG2 -0.09 -0.05 -0.10 -0.04 1.67 1.39 1uvgA21 ARG 9 HG3 -0.13 0.06 0.08 -0.04 1.67 1.64 1uvgA21 ARG 9 HD2 -0.06 0.04 -0.05 -0.04 3.22 3.10 1uvgA21 ARG 9 HD3 -0.05 -0.04 -0.08 -0.04 3.22 3.01 1uvgA21 VAL 10 H -0.14 0.25 0.11 -0.55 8.24 7.92 1uvgA21 VAL 10 HA -0.02 0.13 0.74 -0.75 4.13 4.22 1uvgA21 VAL 10 HB 0.07 -0.03 -0.06 -0.04 2.12 2.05 1uvgA21 VAL 10 HG13 0.09 -0.04 -0.32 -0.04 0.97 0.66 1uvgA21 VAL 10 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 1uvgA21 LEU 11 H -0.00 0.12 0.16 -0.55 8.37 8.10 1uvgA21 LEU 11 HA -0.01 0.30 0.87 -0.75 4.35 4.75 1uvgA21 LEU 11 HB2 -0.01 0.02 0.13 -0.04 1.64 1.74 1uvgA21 LEU 11 HB3 0.00 -0.19 0.13 -0.04 1.64 1.54 1uvgA21 LEU 11 HG -0.01 0.10 0.10 -0.04 1.64 1.79 1uvgA21 LEU 11 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1uvgA21 LEU 11 HD23 -0.01 0.00 0.05 -0.04 0.89 0.89 1uvgA21 PRO 12 HA 0.03 0.13 0.40 -0.51 4.44 4.49 1uvgA21 PRO 12 HB2 0.01 0.06 -0.00 -0.04 2.28 2.31 1uvgA21 PRO 12 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1uvgA21 PRO 12 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 1uvgA21 PRO 12 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 1uvgA21 PRO 12 HD2 -0.00 0.07 0.26 -0.04 3.68 3.96 1uvgA21 PRO 12 HD3 0.00 0.22 0.21 -0.04 3.65 4.04 1uvgA21 ARG 13 H 0.01 0.01 -0.20 -0.55 8.46 7.73 1uvgA21 ARG 13 HA 0.01 0.22 0.71 -0.75 4.34 4.52 1uvgA21 ARG 13 HB2 0.00 -0.05 0.03 -0.04 1.90 1.84 1uvgA21 ARG 13 HB3 0.01 0.05 0.02 -0.04 1.80 1.83 1uvgA21 ARG 13 HG2 0.01 0.07 -0.06 -0.04 1.67 1.65 1uvgA21 ARG 13 HG3 0.01 -0.08 -0.07 -0.04 1.67 1.48 1uvgA21 ARG 13 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1uvgA21 ARG 13 HD3 0.00 0.02 -0.01 -0.04 3.22 3.20 1uvgA21 ILE 14 H 0.01 -0.15 -0.19 -0.55 8.25 7.37 1uvgA21 ILE 14 HA 0.01 0.13 0.57 -0.75 4.18 4.14 1uvgA21 ILE 14 HB 0.00 -0.29 0.21 -0.04 1.89 1.77 1uvgA21 ILE 14 HG12 -0.00 0.07 -0.01 -0.04 1.49 1.50 1uvgA21 ILE 14 HG13 0.00 -0.13 -0.01 -0.04 1.21 1.03 1uvgA21 ILE 14 HG23 -0.01 0.08 -0.02 -0.04 0.93 0.94 1uvgA21 ILE 14 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 1uvgA21 GLY 15 H 0.03 0.36 0.01 -0.55 8.43 8.29 1uvgA21 GLY 15 HA2 0.07 0.10 0.33 -0.51 4.01 4.01 1uvgA21 GLY 15 HA3 0.11 0.02 0.25 -0.51 4.01 3.88 1uvgA21 TYR 16 H 0.20 0.08 0.12 -0.55 8.29 8.14 1uvgA21 TYR 16 HA 0.09 0.15 0.70 -0.75 4.56 4.74 1uvgA21 TYR 16 HB2 0.20 -0.03 0.02 -0.04 3.06 3.21 1uvgA21 TYR 16 HB3 -0.05 -0.02 -0.11 -0.04 2.98 2.76 1uvgA21 TYR 16 HD2 0.15 0.03 -0.20 -0.04 7.15 7.09 1uvgA21 TYR 16 HE2 -0.13 0.04 -0.10 -0.04 6.85 6.61 1uvgA21 LEU 17 H -0.03 0.16 0.08 -0.55 8.37 8.03 1uvgA21 LEU 17 HA 0.07 0.20 0.90 -0.75 4.35 4.76 1uvgA21 LEU 17 HB2 -0.01 0.06 -0.02 -0.04 1.64 1.63 1uvgA21 LEU 17 HB3 0.00 -0.04 0.15 -0.04 1.64 1.71 1uvgA21 LEU 17 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 1uvgA21 LEU 17 HD13 0.03 0.00 -0.33 -0.04 0.93 0.58 1uvgA21 LEU 17 HD23 0.02 0.02 0.02 -0.04 0.89 0.90 1uvgA21 CYS 18 H 0.05 0.27 0.10 -0.55 8.50 8.37 1uvgA21 CYS 18 HA 0.05 0.17 0.90 -0.75 4.58 4.94 1uvgA21 CYS 18 HB2 -0.03 0.05 -0.06 -0.04 2.97 2.89 1uvgA21 CYS 18 HB3 -0.04 -0.08 0.01 -0.04 2.97 2.83 1uvgA21 PRO 19 HA 0.00 0.10 0.44 -0.51 4.44 4.48 1uvgA21 PRO 19 HB2 -0.00 -0.12 0.11 -0.04 2.28 2.22 1uvgA21 PRO 19 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 1uvgA21 PRO 19 HG2 -0.01 0.08 0.07 -0.04 2.03 2.14 1uvgA21 PRO 19 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 1uvgA21 PRO 19 HD2 -0.01 -0.05 0.24 -0.04 3.68 3.82 1uvgA21 PRO 19 HD3 0.01 0.21 0.20 -0.04 3.65 4.03 1uvgA21 LYS 20 H -0.00 0.12 0.17 -0.55 8.42 8.15 1uvgA21 LYS 20 HA -0.01 0.19 0.63 -0.75 4.32 4.38 1uvgA21 LYS 20 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.89 1uvgA21 LYS 20 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 1uvgA21 LYS 20 HG2 -0.00 0.07 -0.02 -0.04 1.46 1.46 1uvgA21 LYS 20 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 1uvgA21 LYS 20 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1uvgA21 LYS 20 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1uvgA21 LYS 20 HE2 0.00 0.03 -0.00 -0.04 2.99 2.97 1uvgA21 LYS 20 HE3 0.00 -0.00 0.01 -0.04 2.99 2.95 1uvgA21 ASP 21 H -0.00 -0.05 -0.09 -0.55 8.40 7.71 1uvgA21 ASP 21 HA -0.00 0.07 0.48 -0.75 4.63 4.43 1uvgA21 ASP 21 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 1uvgA21 ASP 21 HB3 -0.00 -0.03 0.08 -0.04 2.70 2.70 1uvgA21 LEU 22 H -0.00 0.15 0.18 -0.55 8.37 8.15 1uvgA21 LEU 22 HA -0.01 0.00 0.48 -0.75 4.35 4.07 1uvgA21 LEU 22 HB2 -0.00 0.04 0.06 -0.04 1.64 1.70 1uvgA21 LEU 22 HB3 -0.00 -0.00 0.18 -0.04 1.64 1.77 1uvgA21 LEU 22 HG 0.00 0.04 -0.39 -0.04 1.64 1.25 1uvgA21 LEU 22 HD13 -0.00 0.02 -0.35 -0.04 0.93 0.56 1uvgA21 LEU 22 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 1uvgA21 LYS 23 H 0.00 0.10 0.17 -0.55 8.42 8.14 1uvgA21 LYS 23 HA 0.00 0.21 0.94 -0.75 4.32 4.72 1uvgA21 LYS 23 HB2 0.00 -0.07 0.15 -0.04 1.87 1.91 1uvgA21 LYS 23 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 1uvgA21 LYS 23 HG2 0.00 0.17 -0.21 -0.04 1.46 1.38 1uvgA21 LYS 23 HG3 0.00 -0.05 -0.18 -0.04 1.46 1.20 1uvgA21 LYS 23 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1uvgA21 LYS 23 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1uvgA21 LYS 23 HE2 0.00 0.09 0.08 -0.04 2.99 3.12 1uvgA21 LYS 23 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1uvgA21 PRO 24 HA 0.02 0.37 0.63 -0.51 4.44 4.95 1uvgA21 PRO 24 HB2 -0.00 -0.13 -0.03 -0.04 2.28 2.08 1uvgA21 PRO 24 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1uvgA21 PRO 24 HG2 0.00 -0.08 0.22 -0.04 2.03 2.14 1uvgA21 PRO 24 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 1uvgA21 PRO 24 HD2 0.00 0.09 0.26 -0.04 3.68 4.00 1uvgA21 PRO 24 HD3 0.00 0.15 0.04 -0.04 3.65 3.80 1uvgA21 VAL 25 H 0.06 0.72 0.31 -0.55 8.24 8.77 1uvgA21 VAL 25 HA 0.03 0.15 0.90 -0.75 4.13 4.46 1uvgA21 VAL 25 HB 0.08 -0.05 0.01 -0.04 2.12 2.12 1uvgA21 VAL 25 HG13 0.04 0.05 -0.13 -0.04 0.97 0.89 1uvgA21 VAL 25 HG23 0.19 0.04 -0.11 -0.04 0.95 1.03 1uvgA21 CYS 26 H 0.04 0.53 0.22 -0.55 8.50 8.75 1uvgA21 CYS 26 HA -0.04 0.03 0.95 -0.75 4.58 4.76 1uvgA21 CYS 26 HB2 -0.01 0.11 0.03 -0.04 2.97 3.07 1uvgA21 CYS 26 HB3 0.02 -0.20 0.22 -0.04 2.97 2.97 1uvgA21 GLY 27 H -0.08 0.88 0.54 -0.55 8.43 9.22 1uvgA21 GLY 27 HA2 0.25 -0.00 0.36 -0.51 4.01 4.11 1uvgA21 GLY 27 HA3 0.25 0.29 0.92 -0.51 4.01 4.96 1uvgA21 ASP 28 H 0.12 0.56 0.17 -0.55 8.40 8.70 1uvgA21 ASP 28 HA 0.05 0.11 0.42 -0.75 4.63 4.46 1uvgA21 ASP 28 HB2 0.11 0.04 -0.10 -0.04 2.71 2.72 1uvgA21 ASP 28 HB3 0.12 -0.04 0.01 -0.04 2.70 2.75 1uvgA21 ASP 29 H 0.08 -0.05 -0.61 -0.55 8.40 7.28 1uvgA21 ASP 29 HA 0.03 0.22 0.61 -0.75 4.63 4.74 1uvgA21 ASP 29 HB2 0.08 -0.09 -0.04 -0.04 2.71 2.62 1uvgA21 ASP 29 HB3 0.04 0.06 0.04 -0.04 2.70 2.80 1uvgA21 GLY 30 H 0.02 0.35 -0.34 -0.55 8.43 7.91 1uvgA21 GLY 30 HA2 -0.01 0.18 0.71 -0.51 4.01 4.39 1uvgA21 GLY 30 HA3 -0.01 0.02 0.27 -0.51 4.01 3.77 1uvgA21 GLN 31 H -0.05 0.03 0.08 -0.55 8.47 7.99 1uvgA21 GLN 31 HA -0.14 0.23 0.88 -0.75 4.36 4.58 1uvgA21 GLN 31 HB2 -0.09 -0.10 -0.08 -0.04 2.15 1.84 1uvgA21 GLN 31 HB3 -0.34 0.06 0.03 -0.04 2.02 1.72 1uvgA21 GLN 31 HG2 -0.07 0.03 -0.01 -0.04 2.40 2.32 1uvgA21 GLN 31 HG3 -0.03 0.07 -0.58 -0.04 2.39 1.81 1uvgA21 GLN 31 HE21 0.00 0.04 -0.06 -0.04 6.97 6.91 1uvgA21 GLN 31 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.63 1uvgA21 THR 32 H -0.34 0.23 0.20 -0.55 8.28 7.82 1uvgA21 THR 32 HA -0.36 0.16 1.13 -0.75 4.39 4.56 1uvgA21 THR 32 HB -0.16 0.02 0.04 -0.04 4.32 4.18 1uvgA21 THR 32 HG23 -0.08 -0.01 0.01 -0.04 1.22 1.11 1uvgA21 TYR 33 H -0.10 0.71 0.24 -0.55 8.29 8.59 1uvgA21 TYR 33 HA -0.02 0.14 0.89 -0.75 4.56 4.82 1uvgA21 TYR 33 HB2 -0.02 0.02 -0.08 -0.04 3.06 2.94 1uvgA21 TYR 33 HB3 -0.03 0.02 -0.17 -0.04 2.98 2.76 1uvgA21 TYR 33 HD2 -0.01 0.03 -0.19 -0.04 7.15 6.93 1uvgA21 TYR 33 HE2 -0.01 -0.03 -0.12 -0.04 6.85 6.65 1uvgA21 ASN 34 H 0.07 0.15 0.05 -0.55 8.53 8.26 1uvgA21 ASN 34 HA 0.02 0.02 0.30 -0.75 4.76 4.34 1uvgA21 ASN 34 HB2 0.01 -0.16 0.16 -0.04 2.88 2.85 1uvgA21 ASN 34 HB3 0.01 0.05 0.01 -0.04 2.79 2.81 1uvgA21 ASN 34 HD21 0.01 -0.00 0.05 -0.04 7.03 7.05 1uvgA21 ASN 34 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 1uvgA21 ASN 35 H 0.01 0.04 -0.03 -0.55 8.53 8.01 1uvgA21 ASN 35 HA 0.00 0.05 0.63 -0.75 4.76 4.69 1uvgA21 ASN 35 HB2 -0.02 0.09 0.03 -0.04 2.88 2.94 1uvgA21 ASN 35 HB3 -0.04 -0.06 0.06 -0.04 2.79 2.72 1uvgA21 ASN 35 HD21 -0.02 0.13 -0.13 -0.04 7.03 6.97 1uvgA21 ASN 35 HD22 -0.02 -0.05 0.01 -0.04 7.74 7.64 1uvgA21 PRO 36 HA 0.01 0.10 0.40 -0.51 4.44 4.44 1uvgA21 PRO 36 HB2 -0.01 0.02 0.03 -0.04 2.28 2.29 1uvgA21 PRO 36 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1uvgA21 PRO 36 HG2 -0.01 -0.13 0.21 -0.04 2.03 2.06 1uvgA21 PRO 36 HG3 -0.00 0.10 0.14 -0.04 2.03 2.23 1uvgA21 PRO 36 HD2 -0.01 0.09 0.35 -0.04 3.68 4.07 1uvgA21 PRO 36 HD3 0.00 0.43 0.43 -0.04 3.65 4.47 1uvgA21 CYS 37 H -0.04 0.23 0.03 -0.55 8.50 8.18 1uvgA21 CYS 37 HA -0.09 0.08 0.40 -0.75 4.58 4.22 1uvgA21 CYS 37 HB2 -0.01 0.07 0.17 -0.04 2.97 3.16 1uvgA21 CYS 37 HB3 -0.05 -0.02 0.11 -0.04 2.97 2.96 1uvgA21 MET 38 H -0.10 0.04 -0.70 -0.55 8.47 7.16 1uvgA21 MET 38 HA -0.27 0.06 0.29 -0.75 4.52 3.84 1uvgA21 MET 38 HB2 -0.05 0.11 -0.02 -0.04 2.15 2.15 1uvgA21 MET 38 HB3 -0.06 -0.01 -0.02 -0.04 2.03 1.90 1uvgA21 MET 38 HG2 -0.18 0.05 -0.02 -0.04 2.63 2.44 1uvgA21 MET 38 HG3 -0.10 -0.01 -0.06 -0.04 2.56 2.35 1uvgA21 MET 38 HE3 -0.06 0.03 -0.03 -0.04 2.10 2.00 1uvgA21 LEU 39 H -0.16 0.44 -0.78 -0.55 8.37 7.33 1uvgA21 LEU 39 HA -0.71 0.02 0.36 -0.75 4.35 3.27 1uvgA21 LEU 39 HB2 -0.11 0.02 0.02 -0.04 1.64 1.53 1uvgA21 LEU 39 HB3 -0.17 0.11 0.13 -0.04 1.64 1.67 1uvgA21 LEU 39 HG -1.13 -0.06 -0.17 -0.04 1.64 0.24 1uvgA21 LEU 39 HD13 0.19 -0.04 -0.32 -0.04 0.93 0.71 1uvgA21 LEU 39 HD23 -0.18 0.00 -0.42 -0.04 0.89 0.24 1uvgA21 CYS 40 H -0.24 0.27 -0.07 -0.55 8.50 7.91 1uvgA21 CYS 40 HA -0.15 0.08 0.34 -0.75 4.58 4.09 1uvgA21 CYS 40 HB2 -0.38 0.09 0.04 -0.04 2.97 2.68 1uvgA21 CYS 40 HB3 -0.13 0.04 0.05 -0.04 2.97 2.89 1uvgA21 HIS 41 H -0.39 0.28 -0.55 -0.55 8.41 7.20 1uvgA21 HIS 41 HA -0.16 0.02 0.32 -0.75 4.63 4.05 1uvgA21 HIS 41 HB2 -0.44 -0.01 0.07 -0.04 3.26 2.84 1uvgA21 HIS 41 HB3 -0.19 0.13 0.03 -0.04 3.20 3.13 1uvgA21 HIS 41 HD2 -0.04 0.01 -0.07 -0.04 6.97 6.83 1uvgA21 HIS 41 HE1 0.13 -0.02 -0.03 -0.04 7.75 7.79 1uvgA21 GLU 42 H -0.19 0.47 -0.29 -0.55 8.60 8.04 1uvgA21 GLU 42 HA -0.06 -0.01 0.41 -0.75 4.29 3.87 1uvgA21 GLU 42 HB2 -0.53 0.28 0.15 -0.04 2.09 1.96 1uvgA21 GLU 42 HB3 -0.08 -0.09 0.03 -0.04 1.99 1.81 1uvgA21 GLU 42 HG2 -0.05 0.10 0.08 -0.04 2.34 2.43 1uvgA21 GLU 42 HG3 0.26 -0.04 0.01 -0.04 2.34 2.54 1uvgA21 ASN 43 H -0.14 0.57 -0.56 -0.55 8.53 7.86 1uvgA21 ASN 43 HA -0.07 -0.15 0.58 -0.75 4.76 4.36 1uvgA21 ASN 43 HB2 0.02 0.29 0.21 -0.04 2.88 3.35 1uvgA21 ASN 43 HB3 0.00 -0.08 0.06 -0.04 2.79 2.74 1uvgA21 ASN 43 HD21 -0.23 0.23 0.03 -0.04 7.03 7.02 1uvgA21 ASN 43 HD22 -0.24 0.16 -0.15 -0.04 7.74 7.47 1uvgA21 LEU 44 H -0.03 0.46 -0.08 -0.55 8.37 8.17 1uvgA21 LEU 44 HA 0.01 0.07 0.44 -0.75 4.35 4.12 1uvgA21 LEU 44 HB2 0.11 -0.04 0.09 -0.04 1.64 1.76 1uvgA21 LEU 44 HB3 -0.17 0.05 0.08 -0.04 1.64 1.56 1uvgA21 LEU 44 HG 0.02 -0.05 -0.03 -0.04 1.64 1.54 1uvgA21 LEU 44 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.67 1uvgA21 LEU 44 HD23 -0.02 0.00 0.02 -0.04 0.89 0.86 1uvgA21 ILE 45 H -0.10 0.28 -0.20 -0.55 8.25 7.68 1uvgA21 ILE 45 HA -0.05 0.08 0.48 -0.75 4.18 3.94 1uvgA21 ILE 45 HB -0.03 -0.00 0.10 -0.04 1.89 1.92 1uvgA21 ILE 45 HG12 -0.12 -0.02 -0.03 -0.04 1.49 1.28 1uvgA21 ILE 45 HG13 -0.15 0.23 0.09 -0.04 1.21 1.34 1uvgA21 ILE 45 HG23 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1uvgA21 ILE 45 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 1uvgA21 ARG 46 H -0.03 0.39 -0.02 -0.55 8.46 8.25 1uvgA21 ARG 46 HA -0.01 0.11 0.55 -0.75 4.34 4.23 1uvgA21 ARG 46 HB2 -0.02 -0.02 0.17 -0.04 1.90 1.99 1uvgA21 ARG 46 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.75 1uvgA21 ARG 46 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 1uvgA21 ARG 46 HG3 0.00 0.03 0.08 -0.04 1.67 1.74 1uvgA21 ARG 46 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.16 1uvgA21 ARG 46 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 1uvgA21 GLN 47 H -0.03 0.27 -0.10 -0.55 8.47 8.07 1uvgA21 GLN 47 HA -0.01 0.12 0.40 -0.75 4.36 4.11 1uvgA21 GLN 47 HB2 -0.01 0.26 0.01 -0.04 2.15 2.36 1uvgA21 GLN 47 HB3 -0.01 -0.10 0.21 -0.04 2.02 2.07 1uvgA21 GLN 47 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 1uvgA21 GLN 47 HG3 -0.02 0.11 -0.59 -0.04 2.39 1.85 1uvgA21 GLN 47 HE21 -0.03 0.08 0.05 -0.04 6.97 7.03 1uvgA21 GLN 47 HE22 -0.02 -0.10 0.01 -0.04 7.69 7.54 1uvgA21 THR 48 H -0.03 0.00 -0.17 -0.55 8.28 7.54 1uvgA21 THR 48 HA -0.01 0.26 0.73 -0.75 4.39 4.62 1uvgA21 THR 48 HB -0.01 0.02 0.06 -0.04 4.32 4.35 1uvgA21 THR 48 HG23 -0.00 0.01 -0.19 -0.04 1.22 0.99 1uvgA21 ASN 49 H -0.05 0.07 -0.21 -0.55 8.53 7.79 1uvgA21 ASN 49 HA -0.11 0.05 0.21 -0.75 4.76 4.16 1uvgA21 ASN 49 HB2 -0.00 0.27 0.07 -0.04 2.88 3.18 1uvgA21 ASN 49 HB3 0.05 -0.05 0.12 -0.04 2.79 2.87 1uvgA21 ASN 49 HD21 0.05 -0.02 -0.08 -0.04 7.03 6.94 1uvgA21 ASN 49 HD22 0.03 0.02 -0.08 -0.04 7.74 7.67 1uvgA21 THR 50 H -0.17 -0.02 -0.13 -0.55 8.28 7.41 1uvgA21 THR 50 HA -0.22 0.11 0.48 -0.75 4.39 4.01 1uvgA21 THR 50 HB -0.12 -0.01 -0.02 -0.04 4.32 4.13 1uvgA21 THR 50 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.19 1uvgA21 HIS 51 H -0.12 0.13 0.12 -0.55 8.41 7.99 1uvgA21 HIS 51 HA -0.01 0.17 0.77 -0.75 4.63 4.81 1uvgA21 HIS 51 HB2 0.02 0.09 -0.02 -0.04 3.26 3.31 1uvgA21 HIS 51 HB3 0.01 -0.15 0.09 -0.04 3.20 3.11 1uvgA21 HIS 51 HD2 0.02 -0.04 -0.33 -0.04 6.97 6.57 1uvgA21 HIS 51 HE1 0.02 0.01 0.05 -0.04 7.75 7.78 1uvgA21 ILE 52 H 0.14 0.05 0.14 -0.55 8.25 8.03 1uvgA21 ILE 52 HA 0.12 0.26 0.76 -0.75 4.18 4.57 1uvgA21 ILE 52 HB 0.06 -0.03 0.12 -0.04 1.89 2.00 1uvgA21 ILE 52 HG12 0.07 0.10 -0.07 -0.04 1.49 1.55 1uvgA21 ILE 52 HG13 0.05 -0.17 0.06 -0.04 1.21 1.10 1uvgA21 ILE 52 HG23 0.06 0.04 -0.14 -0.04 0.93 0.85 1uvgA21 ILE 52 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 1uvgA21 ARG 53 H 0.09 0.98 0.24 -0.55 8.46 9.22 1uvgA21 ARG 53 HA 0.05 0.09 0.49 -0.75 4.34 4.21 1uvgA21 ARG 53 HB2 0.05 -0.08 -0.66 -0.04 1.90 1.17 1uvgA21 ARG 53 HB3 0.03 -0.07 -0.22 -0.04 1.80 1.51 1uvgA21 ARG 53 HG2 0.02 0.03 -0.24 -0.04 1.67 1.44 1uvgA21 ARG 53 HG3 0.03 0.00 0.00 -0.04 1.67 1.66 1uvgA21 ARG 53 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1uvgA21 ARG 53 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 1uvgA21 SER 54 H 0.04 0.13 0.08 -0.55 8.46 8.16 1uvgA21 SER 54 HA 0.02 0.08 0.56 -0.75 4.49 4.40 1uvgA21 SER 54 HB2 0.01 0.05 0.03 -0.04 3.95 4.01 1uvgA21 SER 54 HB3 0.01 0.07 -0.24 -0.04 3.93 3.72 1uvgA21 THR 55 H 0.02 0.10 0.11 -0.55 8.28 7.95 1uvgA21 THR 55 HA 0.02 -0.06 0.45 -0.75 4.39 4.06 1uvgA21 THR 55 HB 0.01 0.00 0.10 -0.04 4.32 4.39 1uvgA21 THR 55 HG23 0.01 -0.01 0.07 -0.04 1.22 1.25 1uvgA21 GLY 56 H 0.01 0.13 0.30 -0.55 8.43 8.34 1uvgA21 GLY 56 HA2 0.00 0.05 0.42 -0.51 4.01 3.97 1uvgA21 GLY 56 HA3 0.00 0.01 0.46 -0.51 4.01 3.98 1uvgA21 LYS 57 H -0.01 0.08 0.05 -0.55 8.42 7.99 1uvgA21 LYS 57 HA -0.02 0.06 0.15 -0.75 4.32 3.76 1uvgA21 LYS 57 HB2 -0.02 0.08 0.07 -0.04 1.87 1.97 1uvgA21 LYS 57 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.72 1uvgA21 LYS 57 HG2 -0.03 -0.32 -0.01 -0.04 1.46 1.06 1uvgA21 LYS 57 HG3 -0.05 0.06 0.01 -0.04 1.46 1.44 1uvgA21 LYS 57 HD2 -0.02 0.07 -0.03 -0.04 1.69 1.67 1uvgA21 LYS 57 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 1uvgA21 LYS 57 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.96 1uvgA21 LYS 57 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.84 1uvgA21 CYS 58 H -0.04 0.11 0.09 -0.55 8.50 8.12 1uvgA21 CYS 58 HA -0.01 0.20 0.34 -0.75 4.58 4.35 1uvgA21 CYS 58 HB2 -0.04 -0.07 0.11 -0.04 2.97 2.93 1uvgA21 CYS 58 HB3 -0.02 0.06 -0.09 -0.04 2.97 2.88 1uvgA21 GLU 59 H -0.03 0.01 -0.23 -0.55 8.60 7.82 1uvgA21 GLU 59 HA -0.01 0.16 0.52 -0.75 4.29 4.20 1uvgA21 GLU 59 HB2 -0.02 0.01 -0.09 -0.04 2.09 1.96 1uvgA21 GLU 59 HB3 -0.01 0.07 0.04 -0.04 1.99 2.05 1uvgA21 GLU 59 HG2 -0.02 0.05 -0.07 -0.04 2.34 2.26 1uvgA21 GLU 59 HG3 -0.03 -0.13 0.02 -0.04 2.34 2.16 1uvgA21 GLU 60 H -0.01 -0.06 -0.56 -0.55 8.60 7.43 1uvgA21 GLU 60 HA -0.01 0.09 0.34 -0.75 4.29 3.96 1uvgA21 GLU 60 HB2 -0.01 -0.09 0.07 -0.04 2.09 2.02 1uvgA21 GLU 60 HB3 -0.01 0.15 0.06 -0.04 1.99 2.15 1uvgA21 GLU 60 HG2 -0.00 0.12 -0.30 -0.04 2.34 2.11 1uvgA21 GLU 60 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 1uvgA21 SER 61 H -0.01 0.15 -0.75 -0.55 8.46 7.30 1uvgA21 SER 61 HA -0.00 0.04 0.44 -0.75 4.49 4.22 1uvgA21 SER 61 HB2 -0.00 -0.08 0.01 -0.04 3.95 3.84 1uvgA21 SER 61 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.91 1uvgA21 SER 62 H -0.01 0.14 -0.37 -0.55 8.46 7.67 1uvgA21 SER 62 HA -0.00 -0.02 0.41 -0.75 4.49 4.12 1uvgA21 SER 62 HB2 -0.00 -0.09 0.09 -0.04 3.95 3.91 1uvgA21 SER 62 HB3 -0.01 -0.07 0.11 -0.04 3.93 3.92 1uvgA21 THR 63 H -0.00 0.02 0.12 -0.55 8.28 7.87 1uvgA21 THR 63 HA -0.00 0.09 0.37 -0.75 4.39 4.10 1uvgA21 THR 63 HB -0.00 0.02 0.08 -0.04 4.32 4.37 1uvgA21 THR 63 HG23 -0.00 0.03 0.05 -0.04 1.22 1.25 1uvgA21 PRO 64 HA -0.00 0.16 0.40 -0.51 4.44 4.49 1uvgA21 PRO 64 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.23 1uvgA21 PRO 64 HB3 -0.00 0.08 0.12 -0.04 2.02 2.17 1uvgA21 PRO 64 HG2 -0.00 -0.12 0.11 -0.04 2.03 1.98 1uvgA21 PRO 64 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1uvgA21 PRO 64 HD2 -0.00 0.10 0.24 -0.04 3.68 3.98 1uvgA21 PRO 64 HD3 -0.00 0.22 0.20 -0.04 3.65 4.02 1uvgA21 GLY 65 H -0.00 0.10 -0.39 -0.55 8.43 7.58 1uvgA21 GLY 65 HA2 -0.00 0.17 0.62 -0.51 4.01 4.29 1uvgA21 GLY 65 HA3 -0.00 0.00 0.21 -0.51 4.01 3.71 1uvgA21 THR 66 H -0.00 0.03 -0.13 -0.55 8.28 7.63 1uvgA21 THR 66 HA -0.00 0.24 0.91 -0.75 4.39 4.79 1uvgA21 THR 66 HB -0.00 -0.03 0.10 -0.04 4.32 4.35 1uvgA21 THR 66 HG23 -0.00 0.02 -0.34 -0.04 1.22 0.86 1uvgA21 THR 67 H -0.00 0.17 0.14 -0.55 8.28 8.04 1uvgA21 THR 67 HA -0.00 0.21 0.45 -0.75 4.39 4.30 1uvgA21 THR 67 HB -0.00 0.08 0.11 -0.04 4.32 4.47 1uvgA21 THR 67 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.22 1uvgA21 ALA 68 H -0.00 -0.09 -0.34 -0.55 8.40 7.43 1uvgA21 ALA 68 HA -0.00 0.09 0.36 -0.75 4.34 4.03 1uvgA21 ALA 68 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.35 1uvgA21 ALA 69 H -0.00 0.05 -0.43 -0.55 8.40 7.47 1uvgA21 ALA 69 HA -0.00 -0.04 0.39 -0.75 4.34 3.94 1uvgA21 ALA 69 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1uvgA21 SER 70 H -0.00 0.04 0.19 -0.55 8.46 8.13 1uvgA21 SER 70 HA -0.00 0.10 0.38 -0.75 4.49 4.21 1uvgA21 SER 70 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 1uvgA21 SER 70 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 1uvgA21 MET 71 H -0.00 -0.12 -0.28 -0.55 8.47 7.52 1uvgA21 MET 71 HA -0.00 0.04 0.39 -0.75 4.52 4.19 1uvgA21 MET 71 HB2 -0.00 -0.13 0.06 -0.04 2.15 2.03 1uvgA21 MET 71 HB3 -0.00 0.13 -0.07 -0.04 2.03 2.05 1uvgA21 MET 71 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.61 1uvgA21 MET 71 HG3 -0.00 0.03 0.06 -0.04 2.56 2.60 1uvgA21 MET 71 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1uvgA21 PRO 72 HA -0.00 0.11 0.44 -0.51 4.44 4.48 1uvgA21 PRO 72 HB2 -0.00 0.16 -0.02 -0.04 2.28 2.38 1uvgA21 PRO 72 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.07 1uvgA21 PRO 72 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 1uvgA21 PRO 72 HG3 -0.00 -0.02 0.07 -0.04 2.03 2.04 1uvgA21 PRO 72 HD2 -0.00 0.00 0.20 -0.04 3.68 3.84 1uvgA21 PRO 72 HD3 -0.00 0.13 0.20 -0.04 3.65 3.94 1uvgA21 PRO 73 HA -0.00 0.03 0.32 -0.51 4.44 4.27 1uvgA21 PRO 73 HB2 -0.00 -0.16 0.04 -0.04 2.28 2.12 1uvgA21 PRO 73 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.02 1uvgA21 PRO 73 HG2 -0.00 0.22 0.03 -0.04 2.03 2.24 1uvgA21 PRO 73 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 1uvgA21 PRO 73 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1uvgA21 PRO 73 HD3 -0.00 0.21 0.20 -0.04 3.65 4.02 1uvgA21 SER 74 H -0.00 0.08 0.09 -0.55 8.46 8.08 1uvgA21 SER 74 HA -0.00 0.19 0.53 -0.75 4.49 4.45 1uvgA21 SER 74 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.98 1uvgA21 SER 74 HB3 -0.00 0.01 0.06 -0.04 3.93 3.95 1uvgA21 ASP 75 H -0.00 -0.03 -0.23 -0.55 8.40 7.59 1uvgA21 ASP 75 HA -0.00 0.05 0.66 -0.75 4.63 4.58 1uvgA21 ASP 75 HB2 -0.00 -0.04 0.04 -0.04 2.71 2.67 1uvgA21 ASP 75 HB3 -0.00 0.00 0.10 -0.04 2.70 2.76 1uvgA21 GLU 76 H -0.00 0.09 0.05 -0.55 8.60 8.19 1uvgA21 GLU 76 HA -0.00 0.02 0.17 -0.75 4.29 3.72 1uvgA21 GLU 76 HB2 -0.00 0.29 -0.01 -0.04 2.09 2.33 1uvgA21 GLU 76 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 1uvgA21 GLU 76 HG2 -0.00 -0.11 -0.33 -0.04 2.34 1.85 1uvgA21 GLU 76 HG3 -0.00 0.01 -0.11 -0.04 2.34 2.20