============================================================================= 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 -19.484 -2.084 9.522 -99.200 -91.000 TYR 16 0.840 -18.923 -2.687 13.541 -99.200 -91.000 TYR 33 0.840 -12.556 -11.283 18.263 -99.200 -91.000 HIS 41 0.900 -17.997 -2.637 18.513 -99.200 -91.000 HIS 51 0.900 -8.430 -11.015 8.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uvgA6 ASP 1 HA 0.04 0.01 0.18 -0.75 4.63 4.11 1uvgA6 ASP 1 HB2 0.10 -0.16 0.16 -0.04 2.71 2.77 1uvgA6 ASP 1 HB3 0.04 0.12 0.09 -0.04 2.70 2.91 1uvgA6 SER 2 H 0.08 0.08 0.16 -0.55 8.46 8.23 1uvgA6 SER 2 HA -0.02 0.04 0.41 -0.75 4.49 4.16 1uvgA6 SER 2 HB2 -0.08 -0.15 0.25 -0.04 3.95 3.93 1uvgA6 SER 2 HB3 -0.28 0.06 -0.04 -0.04 3.93 3.64 1uvgA6 GLU 3 H 0.25 0.07 -0.36 -0.55 8.60 8.01 1uvgA6 GLU 3 HA 0.15 0.05 0.30 -0.75 4.29 4.04 1uvgA6 GLU 3 HB2 0.10 -0.04 0.01 -0.04 2.09 2.12 1uvgA6 GLU 3 HB3 0.07 0.07 -0.08 -0.04 1.99 2.00 1uvgA6 GLU 3 HG2 0.11 0.03 0.04 -0.04 2.34 2.48 1uvgA6 GLU 3 HG3 0.20 -0.02 0.00 -0.04 2.34 2.47 1uvgA6 MET 4 H 0.08 0.61 -0.69 -0.55 8.47 7.92 1uvgA6 MET 4 HA 0.06 0.06 0.47 -0.75 4.52 4.36 1uvgA6 MET 4 HB2 0.08 0.13 0.10 -0.04 2.15 2.42 1uvgA6 MET 4 HB3 0.07 -0.06 0.03 -0.04 2.03 2.03 1uvgA6 MET 4 HG2 0.04 -0.06 -0.01 -0.04 2.63 2.56 1uvgA6 MET 4 HG3 0.05 0.05 0.03 -0.04 2.56 2.65 1uvgA6 MET 4 HE3 0.03 -0.02 -0.00 -0.04 2.10 2.07 1uvgA6 CYS 5 H 0.09 0.49 -0.01 -0.55 8.50 8.53 1uvgA6 CYS 5 HA 0.39 0.08 0.52 -0.75 4.58 4.82 1uvgA6 CYS 5 HB2 0.04 0.05 0.08 -0.04 2.97 3.10 1uvgA6 CYS 5 HB3 0.16 -0.04 0.10 -0.04 2.97 3.14 1uvgA6 LYS 6 H 0.08 0.34 -0.31 -0.55 8.42 7.98 1uvgA6 LYS 6 HA 0.05 -0.02 0.31 -0.75 4.32 3.91 1uvgA6 LYS 6 HB2 0.06 0.26 0.06 -0.04 1.87 2.21 1uvgA6 LYS 6 HB3 0.05 -0.02 0.04 -0.04 1.79 1.82 1uvgA6 LYS 6 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.38 1uvgA6 LYS 6 HG3 0.06 -0.01 -0.04 -0.04 1.46 1.43 1uvgA6 LYS 6 HD2 0.10 0.04 0.04 -0.04 1.69 1.82 1uvgA6 LYS 6 HD3 0.07 0.01 -0.00 -0.04 1.68 1.72 1uvgA6 LYS 6 HE2 0.12 -0.03 -0.09 -0.04 2.99 2.95 1uvgA6 LYS 6 HE3 0.48 -0.11 -0.07 -0.04 2.99 3.24 1uvgA6 ASP 7 H 0.08 0.18 -0.98 -0.55 8.40 7.13 1uvgA6 ASP 7 HA 0.03 0.17 0.80 -0.75 4.63 4.87 1uvgA6 ASP 7 HB2 0.01 0.08 0.05 -0.04 2.71 2.81 1uvgA6 ASP 7 HB3 -0.01 -0.06 0.17 -0.04 2.70 2.76 1uvgA6 TYR 8 H 0.17 0.76 -0.22 -0.55 8.29 8.45 1uvgA6 TYR 8 HA -0.03 0.06 0.65 -0.75 4.56 4.48 1uvgA6 TYR 8 HB2 0.07 0.06 0.27 -0.04 3.06 3.42 1uvgA6 TYR 8 HB3 0.02 -0.06 -0.02 -0.04 2.98 2.88 1uvgA6 TYR 8 HD2 -0.13 -0.01 -0.11 -0.04 7.15 6.86 1uvgA6 TYR 8 HE2 -0.21 -0.00 -0.04 -0.04 6.85 6.56 1uvgA6 ARG 9 H -0.22 0.16 0.09 -0.55 8.46 7.93 1uvgA6 ARG 9 HA 0.05 0.13 0.74 -0.75 4.34 4.51 1uvgA6 ARG 9 HB2 -0.08 0.00 -0.03 -0.04 1.90 1.75 1uvgA6 ARG 9 HB3 -0.03 -0.05 -0.03 -0.04 1.80 1.64 1uvgA6 ARG 9 HG2 0.01 0.02 0.09 -0.04 1.67 1.74 1uvgA6 ARG 9 HG3 -0.01 0.11 -0.25 -0.04 1.67 1.48 1uvgA6 ARG 9 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.08 1uvgA6 ARG 9 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.14 1uvgA6 VAL 10 H 0.04 0.25 0.10 -0.55 8.24 8.09 1uvgA6 VAL 10 HA -0.00 0.19 0.85 -0.75 4.13 4.42 1uvgA6 VAL 10 HB -0.15 -0.02 -0.21 -0.04 2.12 1.69 1uvgA6 VAL 10 HG13 0.05 0.00 -0.12 -0.04 0.97 0.86 1uvgA6 VAL 10 HG23 -0.01 -0.04 -0.38 -0.04 0.95 0.48 1uvgA6 LEU 11 H 0.01 0.12 0.12 -0.55 8.37 8.08 1uvgA6 LEU 11 HA 0.02 0.32 0.90 -0.75 4.35 4.83 1uvgA6 LEU 11 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 1uvgA6 LEU 11 HB3 0.01 -0.22 0.09 -0.04 1.64 1.47 1uvgA6 LEU 11 HG 0.01 0.09 0.11 -0.04 1.64 1.81 1uvgA6 LEU 11 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 1uvgA6 LEU 11 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1uvgA6 PRO 12 HA 0.03 0.12 0.43 -0.51 4.44 4.52 1uvgA6 PRO 12 HB2 0.02 0.07 0.00 -0.04 2.28 2.33 1uvgA6 PRO 12 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 1uvgA6 PRO 12 HG2 0.01 0.02 0.07 -0.04 2.03 2.10 1uvgA6 PRO 12 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1uvgA6 PRO 12 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 1uvgA6 PRO 12 HD3 0.02 0.22 0.21 -0.04 3.65 4.06 1uvgA6 ARG 13 H 0.02 0.05 -0.20 -0.55 8.46 7.78 1uvgA6 ARG 13 HA 0.02 0.20 0.64 -0.75 4.34 4.44 1uvgA6 ARG 13 HB2 0.01 -0.00 0.03 -0.04 1.90 1.90 1uvgA6 ARG 13 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 1uvgA6 ARG 13 HG2 0.01 0.05 0.01 -0.04 1.67 1.70 1uvgA6 ARG 13 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 1uvgA6 ARG 13 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1uvgA6 ARG 13 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.13 1uvgA6 ILE 14 H 0.02 -0.10 -0.39 -0.55 8.25 7.24 1uvgA6 ILE 14 HA 0.01 0.18 0.78 -0.75 4.18 4.41 1uvgA6 ILE 14 HB 0.01 -0.27 0.13 -0.04 1.89 1.73 1uvgA6 ILE 14 HG12 0.01 -0.14 -0.09 -0.04 1.49 1.23 1uvgA6 ILE 14 HG13 -0.00 0.03 -0.00 -0.04 1.21 1.19 1uvgA6 ILE 14 HG23 0.01 0.07 -0.07 -0.04 0.93 0.90 1uvgA6 ILE 14 HD13 0.01 0.05 -0.11 -0.04 0.88 0.79 1uvgA6 GLY 15 H 0.04 0.47 0.05 -0.55 8.43 8.44 1uvgA6 GLY 15 HA2 0.06 0.12 0.34 -0.51 4.01 4.02 1uvgA6 GLY 15 HA3 0.10 -0.07 0.35 -0.51 4.01 3.88 1uvgA6 TYR 16 H 0.27 0.03 0.06 -0.55 8.29 8.10 1uvgA6 TYR 16 HA 0.04 -0.01 0.27 -0.75 4.56 4.10 1uvgA6 TYR 16 HB2 0.29 -0.02 0.09 -0.04 3.06 3.37 1uvgA6 TYR 16 HB3 -0.20 0.00 -0.15 -0.04 2.98 2.58 1uvgA6 TYR 16 HD2 -0.06 0.07 -0.06 -0.04 7.15 7.06 1uvgA6 TYR 16 HE2 -0.44 0.06 -0.05 -0.04 6.85 6.38 1uvgA6 LEU 17 H 0.09 0.09 0.13 -0.55 8.37 8.13 1uvgA6 LEU 17 HA 0.07 0.23 0.94 -0.75 4.35 4.84 1uvgA6 LEU 17 HB2 0.13 -0.07 0.08 -0.04 1.64 1.74 1uvgA6 LEU 17 HB3 0.06 0.01 0.03 -0.04 1.64 1.71 1uvgA6 LEU 17 HG 0.05 0.36 -0.30 -0.04 1.64 1.71 1uvgA6 LEU 17 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 1uvgA6 LEU 17 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1uvgA6 CYS 18 H 0.03 0.29 0.13 -0.55 8.50 8.40 1uvgA6 CYS 18 HA 0.05 0.14 0.80 -0.75 4.58 4.81 1uvgA6 CYS 18 HB2 -0.05 0.05 -0.09 -0.04 2.97 2.84 1uvgA6 CYS 18 HB3 -0.04 -0.08 0.01 -0.04 2.97 2.82 1uvgA6 PRO 19 HA 0.01 0.10 0.45 -0.51 4.44 4.49 1uvgA6 PRO 19 HB2 0.01 -0.09 0.09 -0.04 2.28 2.24 1uvgA6 PRO 19 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1uvgA6 PRO 19 HG2 0.00 0.10 0.06 -0.04 2.03 2.15 1uvgA6 PRO 19 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 1uvgA6 PRO 19 HD2 0.00 -0.04 0.23 -0.04 3.68 3.83 1uvgA6 PRO 19 HD3 0.03 0.18 0.19 -0.04 3.65 4.01 1uvgA6 LYS 20 H 0.00 0.10 0.18 -0.55 8.42 8.15 1uvgA6 LYS 20 HA -0.00 0.18 0.59 -0.75 4.32 4.33 1uvgA6 LYS 20 HB2 0.00 -0.04 0.09 -0.04 1.87 1.89 1uvgA6 LYS 20 HB3 -0.00 0.01 0.06 -0.04 1.79 1.83 1uvgA6 LYS 20 HG2 -0.00 0.07 -0.01 -0.04 1.46 1.47 1uvgA6 LYS 20 HG3 0.00 -0.04 0.04 -0.04 1.46 1.43 1uvgA6 LYS 20 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1uvgA6 LYS 20 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 1uvgA6 LYS 20 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1uvgA6 LYS 20 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1uvgA6 ASP 21 H 0.00 -0.06 -0.05 -0.55 8.40 7.74 1uvgA6 ASP 21 HA 0.00 0.04 0.41 -0.75 4.63 4.33 1uvgA6 ASP 21 HB2 0.00 -0.04 0.04 -0.04 2.71 2.68 1uvgA6 ASP 21 HB3 0.00 0.08 -0.03 -0.04 2.70 2.71 1uvgA6 LEU 22 H 0.00 0.12 0.18 -0.55 8.37 8.12 1uvgA6 LEU 22 HA -0.00 0.04 0.58 -0.75 4.35 4.22 1uvgA6 LEU 22 HB2 -0.00 0.06 0.07 -0.04 1.64 1.72 1uvgA6 LEU 22 HB3 0.00 -0.01 0.17 -0.04 1.64 1.76 1uvgA6 LEU 22 HG 0.00 0.03 -0.34 -0.04 1.64 1.30 1uvgA6 LEU 22 HD13 0.00 0.02 -0.30 -0.04 0.93 0.61 1uvgA6 LEU 22 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.81 1uvgA6 LYS 23 H 0.00 0.10 0.10 -0.55 8.42 8.08 1uvgA6 LYS 23 HA 0.01 0.21 0.92 -0.75 4.32 4.71 1uvgA6 LYS 23 HB2 0.01 -0.07 0.11 -0.04 1.87 1.88 1uvgA6 LYS 23 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1uvgA6 LYS 23 HG2 0.01 0.16 -0.10 -0.04 1.46 1.48 1uvgA6 LYS 23 HG3 0.01 -0.05 -0.14 -0.04 1.46 1.23 1uvgA6 LYS 23 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1uvgA6 LYS 23 HD3 0.01 0.05 -0.00 -0.04 1.68 1.69 1uvgA6 LYS 23 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1uvgA6 LYS 23 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1uvgA6 PRO 24 HA 0.03 0.32 0.57 -0.51 4.44 4.85 1uvgA6 PRO 24 HB2 0.01 -0.16 -0.04 -0.04 2.28 2.05 1uvgA6 PRO 24 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1uvgA6 PRO 24 HG2 0.01 -0.05 0.20 -0.04 2.03 2.15 1uvgA6 PRO 24 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 1uvgA6 PRO 24 HD2 0.01 0.12 0.23 -0.04 3.68 3.99 1uvgA6 PRO 24 HD3 0.01 0.13 -0.05 -0.04 3.65 3.70 1uvgA6 VAL 25 H 0.07 0.68 0.29 -0.55 8.24 8.73 1uvgA6 VAL 25 HA 0.04 0.04 1.00 -0.75 4.13 4.46 1uvgA6 VAL 25 HB 0.05 -0.03 0.07 -0.04 2.12 2.17 1uvgA6 VAL 25 HG13 0.02 0.05 -0.14 -0.04 0.97 0.86 1uvgA6 VAL 25 HG23 0.11 -0.01 -0.05 -0.04 0.95 0.96 1uvgA6 CYS 26 H 0.05 0.68 0.33 -0.55 8.50 9.02 1uvgA6 CYS 26 HA 0.05 -0.01 0.91 -0.75 4.58 4.78 1uvgA6 CYS 26 HB2 0.03 0.21 -0.21 -0.04 2.97 2.96 1uvgA6 CYS 26 HB3 0.04 -0.20 0.19 -0.04 2.97 2.95 1uvgA6 GLY 27 H 0.08 0.86 0.59 -0.55 8.43 9.42 1uvgA6 GLY 27 HA2 0.34 -0.04 0.30 -0.51 4.01 4.10 1uvgA6 GLY 27 HA3 0.18 0.22 0.83 -0.51 4.01 4.73 1uvgA6 ASP 28 H 0.10 0.63 0.32 -0.55 8.40 8.90 1uvgA6 ASP 28 HA 0.05 0.11 0.44 -0.75 4.63 4.48 1uvgA6 ASP 28 HB2 0.11 -0.06 0.11 -0.04 2.71 2.83 1uvgA6 ASP 28 HB3 0.07 0.06 0.07 -0.04 2.70 2.86 1uvgA6 ASP 29 H 0.10 -0.05 -0.61 -0.55 8.40 7.29 1uvgA6 ASP 29 HA 0.04 0.20 0.54 -0.75 4.63 4.66 1uvgA6 ASP 29 HB2 0.05 0.08 0.10 -0.04 2.71 2.89 1uvgA6 ASP 29 HB3 0.07 -0.00 0.02 -0.04 2.70 2.74 1uvgA6 GLY 30 H 0.04 0.27 -0.64 -0.55 8.43 7.56 1uvgA6 GLY 30 HA2 0.00 0.12 0.54 -0.51 4.01 4.16 1uvgA6 GLY 30 HA3 0.01 0.02 0.27 -0.51 4.01 3.80 1uvgA6 GLN 31 H 0.02 0.09 -0.09 -0.55 8.47 7.94 1uvgA6 GLN 31 HA -0.10 0.24 0.85 -0.75 4.36 4.60 1uvgA6 GLN 31 HB2 -0.09 -0.09 -0.13 -0.04 2.15 1.79 1uvgA6 GLN 31 HB3 -0.38 -0.01 0.03 -0.04 2.02 1.61 1uvgA6 GLN 31 HG2 -0.11 0.01 0.01 -0.04 2.40 2.27 1uvgA6 GLN 31 HG3 -0.05 0.14 -0.51 -0.04 2.39 1.93 1uvgA6 GLN 31 HE21 -0.03 0.04 -0.05 -0.04 6.97 6.89 1uvgA6 GLN 31 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.59 1uvgA6 THR 32 H -0.28 0.28 0.19 -0.55 8.28 7.92 1uvgA6 THR 32 HA -0.04 0.08 1.08 -0.75 4.39 4.76 1uvgA6 THR 32 HB -0.09 0.03 0.09 -0.04 4.32 4.31 1uvgA6 THR 32 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.13 1uvgA6 TYR 33 H 0.18 0.50 0.15 -0.55 8.29 8.57 1uvgA6 TYR 33 HA -0.02 0.14 0.91 -0.75 4.56 4.83 1uvgA6 TYR 33 HB2 -0.03 0.00 -0.02 -0.04 3.06 2.97 1uvgA6 TYR 33 HB3 -0.04 0.06 -0.22 -0.04 2.98 2.74 1uvgA6 TYR 33 HD2 -0.03 0.06 -0.13 -0.04 7.15 7.00 1uvgA6 TYR 33 HE2 -0.03 -0.05 -0.13 -0.04 6.85 6.60 1uvgA6 ASN 34 H 0.02 0.16 0.06 -0.55 8.53 8.23 1uvgA6 ASN 34 HA 0.01 0.00 0.28 -0.75 4.76 4.30 1uvgA6 ASN 34 HB2 0.01 -0.16 0.16 -0.04 2.88 2.85 1uvgA6 ASN 34 HB3 0.00 0.04 0.03 -0.04 2.79 2.82 1uvgA6 ASN 34 HD21 0.00 0.00 0.06 -0.04 7.03 7.05 1uvgA6 ASN 34 HD22 -0.01 0.04 0.05 -0.04 7.74 7.78 1uvgA6 ASN 35 H 0.02 0.04 -0.04 -0.55 8.53 8.01 1uvgA6 ASN 35 HA 0.01 0.02 0.62 -0.75 4.76 4.65 1uvgA6 ASN 35 HB2 -0.01 0.10 0.05 -0.04 2.88 2.98 1uvgA6 ASN 35 HB3 -0.02 -0.07 0.06 -0.04 2.79 2.71 1uvgA6 ASN 35 HD21 -0.01 0.18 -0.09 -0.04 7.03 7.06 1uvgA6 ASN 35 HD22 -0.01 -0.07 0.01 -0.04 7.74 7.63 1uvgA6 PRO 36 HA -0.02 0.10 0.40 -0.51 4.44 4.42 1uvgA6 PRO 36 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 1uvgA6 PRO 36 HB3 0.00 0.09 0.12 -0.04 2.02 2.20 1uvgA6 PRO 36 HG2 -0.00 -0.13 0.20 -0.04 2.03 2.05 1uvgA6 PRO 36 HG3 0.00 0.10 0.12 -0.04 2.03 2.21 1uvgA6 PRO 36 HD2 -0.00 0.09 0.33 -0.04 3.68 4.06 1uvgA6 PRO 36 HD3 0.01 0.43 0.42 -0.04 3.65 4.46 1uvgA6 CYS 37 H -0.03 0.24 0.03 -0.55 8.50 8.19 1uvgA6 CYS 37 HA -0.08 0.08 0.41 -0.75 4.58 4.24 1uvgA6 CYS 37 HB2 0.01 0.05 0.18 -0.04 2.97 3.17 1uvgA6 CYS 37 HB3 -0.04 -0.01 0.12 -0.04 2.97 2.99 1uvgA6 MET 38 H -0.08 0.06 -0.83 -0.55 8.47 7.07 1uvgA6 MET 38 HA -0.19 0.07 0.33 -0.75 4.52 3.98 1uvgA6 MET 38 HB2 -0.02 0.10 -0.01 -0.04 2.15 2.17 1uvgA6 MET 38 HB3 0.02 -0.04 0.01 -0.04 2.03 1.97 1uvgA6 MET 38 HG2 -0.11 0.01 -0.09 -0.04 2.63 2.39 1uvgA6 MET 38 HG3 -0.05 -0.01 -0.01 -0.04 2.56 2.45 1uvgA6 MET 38 HE3 0.04 -0.01 0.02 -0.04 2.10 2.10 1uvgA6 LEU 39 H -0.16 0.58 -0.72 -0.55 8.37 7.52 1uvgA6 LEU 39 HA -0.72 0.03 0.43 -0.75 4.35 3.33 1uvgA6 LEU 39 HB2 -0.30 0.00 0.04 -0.04 1.64 1.35 1uvgA6 LEU 39 HB3 -0.24 0.23 0.20 -0.04 1.64 1.79 1uvgA6 LEU 39 HG -0.45 0.02 -0.46 -0.04 1.64 0.71 1uvgA6 LEU 39 HD13 -1.60 -0.02 -0.18 -0.04 0.93 -0.91 1uvgA6 LEU 39 HD23 -0.17 0.00 -0.20 -0.04 0.89 0.48 1uvgA6 CYS 40 H -0.27 0.30 -0.01 -0.55 8.50 7.96 1uvgA6 CYS 40 HA -0.23 0.04 0.38 -0.75 4.58 4.01 1uvgA6 CYS 40 HB2 -0.29 0.10 0.01 -0.04 2.97 2.75 1uvgA6 CYS 40 HB3 -0.07 0.03 0.09 -0.04 2.97 2.97 1uvgA6 HIS 41 H -0.37 0.20 -0.75 -0.55 8.41 6.95 1uvgA6 HIS 41 HA -0.49 0.07 0.39 -0.75 4.63 3.85 1uvgA6 HIS 41 HB2 -0.61 0.09 0.05 -0.04 3.26 2.75 1uvgA6 HIS 41 HB3 -0.23 0.13 0.10 -0.04 3.20 3.15 1uvgA6 HIS 41 HD2 -0.06 0.01 -0.09 -0.04 6.97 6.78 1uvgA6 HIS 41 HE1 0.10 -0.09 0.01 -0.04 7.75 7.74 1uvgA6 GLU 42 H -0.05 0.55 -0.07 -0.55 8.60 8.48 1uvgA6 GLU 42 HA -0.04 0.04 0.44 -0.75 4.29 3.98 1uvgA6 GLU 42 HB2 0.28 0.11 0.13 -0.04 2.09 2.57 1uvgA6 GLU 42 HB3 0.24 -0.04 0.07 -0.04 1.99 2.22 1uvgA6 GLU 42 HG2 0.09 -0.01 0.05 -0.04 2.34 2.43 1uvgA6 GLU 42 HG3 0.16 0.11 0.11 -0.04 2.34 2.68 1uvgA6 ASN 43 H -0.17 0.26 -0.87 -0.55 8.53 7.20 1uvgA6 ASN 43 HA -0.06 -0.03 0.53 -0.75 4.76 4.44 1uvgA6 ASN 43 HB2 -0.16 0.20 0.15 -0.04 2.88 3.03 1uvgA6 ASN 43 HB3 -0.13 -0.16 0.07 -0.04 2.79 2.53 1uvgA6 ASN 43 HD21 -0.26 -0.05 -0.15 -0.04 7.03 6.53 1uvgA6 ASN 43 HD22 -0.40 -0.07 -0.31 -0.04 7.74 6.91 1uvgA6 LEU 44 H -0.14 0.46 -0.23 -0.55 8.37 7.91 1uvgA6 LEU 44 HA -0.03 0.05 0.46 -0.75 4.35 4.08 1uvgA6 LEU 44 HB2 -0.03 0.04 0.17 -0.04 1.64 1.78 1uvgA6 LEU 44 HB3 -0.16 0.05 0.11 -0.04 1.64 1.60 1uvgA6 LEU 44 HG 0.03 -0.06 0.00 -0.04 1.64 1.58 1uvgA6 LEU 44 HD13 -0.03 0.00 -0.18 -0.04 0.93 0.68 1uvgA6 LEU 44 HD23 0.03 0.01 0.06 -0.04 0.89 0.94 1uvgA6 ILE 45 H -0.11 0.20 -0.29 -0.55 8.25 7.49 1uvgA6 ILE 45 HA -0.05 0.10 0.48 -0.75 4.18 3.95 1uvgA6 ILE 45 HB -0.04 0.04 0.05 -0.04 1.89 1.90 1uvgA6 ILE 45 HG12 -0.16 -0.01 -0.01 -0.04 1.49 1.26 1uvgA6 ILE 45 HG13 -0.16 0.11 0.13 -0.04 1.21 1.25 1uvgA6 ILE 45 HG23 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1uvgA6 ILE 45 HD13 -0.06 -0.02 -0.01 -0.04 0.88 0.74 1uvgA6 ARG 46 H -0.03 0.31 -0.13 -0.55 8.46 8.06 1uvgA6 ARG 46 HA -0.01 0.10 0.52 -0.75 4.34 4.20 1uvgA6 ARG 46 HB2 0.00 -0.07 0.16 -0.04 1.90 1.95 1uvgA6 ARG 46 HB3 0.01 -0.02 -0.01 -0.04 1.80 1.73 1uvgA6 ARG 46 HG2 0.01 0.02 -0.01 -0.04 1.67 1.64 1uvgA6 ARG 46 HG3 0.02 0.09 0.07 -0.04 1.67 1.80 1uvgA6 ARG 46 HD2 0.07 -0.06 -0.04 -0.04 3.22 3.15 1uvgA6 ARG 46 HD3 0.03 0.01 -0.02 -0.04 3.22 3.19 1uvgA6 GLN 47 H -0.03 0.54 -0.13 -0.55 8.47 8.30 1uvgA6 GLN 47 HA -0.02 0.03 0.36 -0.75 4.36 3.97 1uvgA6 GLN 47 HB2 -0.01 0.26 0.00 -0.04 2.15 2.36 1uvgA6 GLN 47 HB3 -0.01 -0.10 0.20 -0.04 2.02 2.08 1uvgA6 GLN 47 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 1uvgA6 GLN 47 HG3 -0.02 0.10 -0.56 -0.04 2.39 1.88 1uvgA6 GLN 47 HE21 -0.01 0.08 0.04 -0.04 6.97 7.05 1uvgA6 GLN 47 HE22 -0.00 -0.09 0.01 -0.04 7.69 7.56 1uvgA6 THR 48 H -0.03 0.03 -0.13 -0.55 8.28 7.61 1uvgA6 THR 48 HA -0.00 0.28 0.77 -0.75 4.39 4.69 1uvgA6 THR 48 HB 0.01 0.02 0.06 -0.04 4.32 4.37 1uvgA6 THR 48 HG23 0.00 0.01 -0.25 -0.04 1.22 0.95 1uvgA6 ASN 49 H -0.05 0.10 -0.23 -0.55 8.53 7.81 1uvgA6 ASN 49 HA -0.15 0.01 0.24 -0.75 4.76 4.11 1uvgA6 ASN 49 HB2 0.03 0.15 -0.15 -0.04 2.88 2.87 1uvgA6 ASN 49 HB3 0.01 -0.05 0.07 -0.04 2.79 2.78 1uvgA6 ASN 49 HD21 0.04 -0.00 -0.10 -0.04 7.03 6.93 1uvgA6 ASN 49 HD22 0.02 0.04 -0.07 -0.04 7.74 7.69 1uvgA6 THR 50 H -0.18 -0.03 -0.18 -0.55 8.28 7.34 1uvgA6 THR 50 HA -0.08 0.16 0.48 -0.75 4.39 4.19 1uvgA6 THR 50 HB -0.19 -0.02 -0.06 -0.04 4.32 4.02 1uvgA6 THR 50 HG23 0.07 -0.04 -0.00 -0.04 1.22 1.21 1uvgA6 HIS 51 H 0.06 0.12 0.19 -0.55 8.41 8.23 1uvgA6 HIS 51 HA -0.04 0.10 0.90 -0.75 4.63 4.84 1uvgA6 HIS 51 HB2 0.00 0.06 -0.00 -0.04 3.26 3.28 1uvgA6 HIS 51 HB3 -0.01 -0.05 0.13 -0.04 3.20 3.23 1uvgA6 HIS 51 HD2 -0.00 -0.35 -0.03 -0.04 6.97 6.55 1uvgA6 HIS 51 HE1 0.00 0.09 0.01 -0.04 7.75 7.81 1uvgA6 ILE 52 H 0.09 0.04 0.17 -0.55 8.25 8.00 1uvgA6 ILE 52 HA 0.06 0.19 0.68 -0.75 4.18 4.35 1uvgA6 ILE 52 HB 0.04 -0.01 0.15 -0.04 1.89 2.03 1uvgA6 ILE 52 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.43 1uvgA6 ILE 52 HG13 -0.01 -0.14 0.05 -0.04 1.21 1.07 1uvgA6 ILE 52 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 1uvgA6 ILE 52 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 1uvgA6 ARG 53 H 0.07 0.97 0.44 -0.55 8.46 9.39 1uvgA6 ARG 53 HA 0.04 0.09 0.58 -0.75 4.34 4.30 1uvgA6 ARG 53 HB2 0.05 -0.12 -0.16 -0.04 1.90 1.64 1uvgA6 ARG 53 HB3 0.05 -0.02 -0.23 -0.04 1.80 1.55 1uvgA6 ARG 53 HG2 0.02 0.03 -0.30 -0.04 1.67 1.39 1uvgA6 ARG 53 HG3 0.03 -0.00 0.04 -0.04 1.67 1.69 1uvgA6 ARG 53 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1uvgA6 ARG 53 HD3 0.02 0.00 -0.09 -0.04 3.22 3.11 1uvgA6 SER 54 H 0.04 0.19 0.16 -0.55 8.46 8.30 1uvgA6 SER 54 HA 0.02 0.12 0.54 -0.75 4.49 4.42 1uvgA6 SER 54 HB2 0.02 0.00 -0.36 -0.04 3.95 3.57 1uvgA6 SER 54 HB3 0.02 0.05 -0.16 -0.04 3.93 3.80 1uvgA6 THR 55 H 0.02 0.14 0.12 -0.55 8.28 8.01 1uvgA6 THR 55 HA 0.02 -0.02 0.62 -0.75 4.39 4.26 1uvgA6 THR 55 HB 0.01 0.02 0.06 -0.04 4.32 4.37 1uvgA6 THR 55 HG23 0.01 -0.01 0.05 -0.04 1.22 1.22 1uvgA6 GLY 56 H 0.02 0.20 0.40 -0.55 8.43 8.50 1uvgA6 GLY 56 HA2 0.01 0.13 0.69 -0.51 4.01 4.33 1uvgA6 GLY 56 HA3 0.01 0.05 0.43 -0.51 4.01 4.00 1uvgA6 LYS 57 H 0.01 0.11 0.05 -0.55 8.42 8.04 1uvgA6 LYS 57 HA 0.00 0.08 0.13 -0.75 4.32 3.78 1uvgA6 LYS 57 HB2 -0.00 0.10 0.09 -0.04 1.87 2.02 1uvgA6 LYS 57 HB3 -0.00 -0.08 0.05 -0.04 1.79 1.71 1uvgA6 LYS 57 HG2 -0.01 -0.22 0.02 -0.04 1.46 1.21 1uvgA6 LYS 57 HG3 -0.02 0.07 0.02 -0.04 1.46 1.49 1uvgA6 LYS 57 HD2 -0.01 0.08 -0.01 -0.04 1.69 1.70 1uvgA6 LYS 57 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1uvgA6 LYS 57 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.95 1uvgA6 LYS 57 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1uvgA6 CYS 58 H -0.01 0.13 0.07 -0.55 8.50 8.15 1uvgA6 CYS 58 HA 0.01 0.12 0.31 -0.75 4.58 4.26 1uvgA6 CYS 58 HB2 -0.01 -0.05 -0.01 -0.04 2.97 2.86 1uvgA6 CYS 58 HB3 -0.00 0.07 -0.05 -0.04 2.97 2.95 1uvgA6 GLU 59 H -0.01 -0.04 -0.49 -0.55 8.60 7.52 1uvgA6 GLU 59 HA -0.00 0.16 0.57 -0.75 4.29 4.26 1uvgA6 GLU 59 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.02 1uvgA6 GLU 59 HB3 -0.01 -0.06 -0.03 -0.04 1.99 1.85 1uvgA6 GLU 59 HG2 -0.00 0.10 -0.22 -0.04 2.34 2.17 1uvgA6 GLU 59 HG3 -0.00 0.00 0.01 -0.04 2.34 2.31 1uvgA6 GLU 60 H 0.00 -0.00 -0.41 -0.55 8.60 7.64 1uvgA6 GLU 60 HA 0.00 0.08 0.35 -0.75 4.29 3.97 1uvgA6 GLU 60 HB2 0.00 -0.14 0.09 -0.04 2.09 2.00 1uvgA6 GLU 60 HB3 0.01 0.16 -0.04 -0.04 1.99 2.07 1uvgA6 GLU 60 HG2 0.01 0.12 -0.32 -0.04 2.34 2.11 1uvgA6 GLU 60 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 1uvgA6 SER 61 H 0.01 0.22 -0.48 -0.55 8.46 7.66 1uvgA6 SER 61 HA 0.01 0.03 0.33 -0.75 4.49 4.10 1uvgA6 SER 61 HB2 0.01 0.04 -0.07 -0.04 3.95 3.88 1uvgA6 SER 61 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.81 1uvgA6 SER 62 H 0.00 0.04 -0.51 -0.55 8.46 7.44 1uvgA6 SER 62 HA 0.00 -0.05 0.33 -0.75 4.49 4.02 1uvgA6 SER 62 HB2 -0.00 0.19 0.05 -0.04 3.95 4.14 1uvgA6 SER 62 HB3 0.00 -0.09 -0.01 -0.04 3.93 3.79 1uvgA6 THR 63 H 0.00 0.04 0.03 -0.55 8.28 7.80 1uvgA6 THR 63 HA 0.00 0.27 0.85 -0.75 4.39 4.75 1uvgA6 THR 63 HB 0.00 0.09 -0.06 -0.04 4.32 4.31 1uvgA6 THR 63 HG23 0.00 -0.03 0.11 -0.04 1.22 1.26 1uvgA6 PRO 64 HA -0.00 -0.01 0.46 -0.51 4.44 4.37 1uvgA6 PRO 64 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.18 1uvgA6 PRO 64 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 1uvgA6 PRO 64 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1uvgA6 PRO 64 HG3 -0.00 0.02 -0.01 -0.04 2.03 2.00 1uvgA6 PRO 64 HD2 0.00 0.18 0.10 -0.04 3.68 3.92 1uvgA6 PRO 64 HD3 -0.00 0.15 -0.36 -0.04 3.65 3.39 1uvgA6 GLY 65 H -0.00 0.05 0.19 -0.55 8.43 8.13 1uvgA6 GLY 65 HA2 -0.00 0.15 0.66 -0.51 4.01 4.31 1uvgA6 GLY 65 HA3 -0.00 -0.04 0.34 -0.51 4.01 3.80 1uvgA6 THR 66 H -0.00 0.13 0.19 -0.55 8.28 8.05 1uvgA6 THR 66 HA 0.00 0.29 0.90 -0.75 4.39 4.83 1uvgA6 THR 66 HB 0.00 0.01 0.13 -0.04 4.32 4.41 1uvgA6 THR 66 HG23 0.00 0.06 -0.18 -0.04 1.22 1.05 1uvgA6 THR 67 H 0.00 0.19 0.13 -0.55 8.28 8.06 1uvgA6 THR 67 HA 0.00 0.16 0.37 -0.75 4.39 4.16 1uvgA6 THR 67 HB 0.00 0.10 0.10 -0.04 4.32 4.47 1uvgA6 THR 67 HG23 0.00 0.01 0.03 -0.04 1.22 1.23 1uvgA6 ALA 68 H 0.00 -0.10 -0.59 -0.55 8.40 7.16 1uvgA6 ALA 68 HA 0.00 0.07 0.33 -0.75 4.34 3.99 1uvgA6 ALA 68 HB3 0.00 -0.02 0.00 -0.04 1.41 1.35 1uvgA6 ALA 69 H 0.00 0.30 -0.38 -0.55 8.40 7.77 1uvgA6 ALA 69 HA -0.00 -0.07 0.32 -0.75 4.34 3.83 1uvgA6 ALA 69 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.32 1uvgA6 SER 70 H -0.00 0.04 0.15 -0.55 8.46 8.10 1uvgA6 SER 70 HA 0.00 0.14 0.46 -0.75 4.49 4.34 1uvgA6 SER 70 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.94 1uvgA6 SER 70 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 1uvgA6 MET 71 H 0.00 -0.06 -0.39 -0.55 8.47 7.48 1uvgA6 MET 71 HA 0.00 0.25 0.79 -0.75 4.52 4.80 1uvgA6 MET 71 HB2 -0.00 -0.13 -0.05 -0.04 2.15 1.93 1uvgA6 MET 71 HB3 -0.00 -0.01 0.10 -0.04 2.03 2.09 1uvgA6 MET 71 HG2 0.00 0.16 0.06 -0.04 2.63 2.81 1uvgA6 MET 71 HG3 0.00 -0.08 -0.07 -0.04 2.56 2.37 1uvgA6 MET 71 HE3 -0.00 -0.02 -0.03 -0.04 2.10 2.01 1uvgA6 PRO 72 HA 0.00 0.05 0.37 -0.51 4.44 4.35 1uvgA6 PRO 72 HB2 0.00 0.04 -0.07 -0.04 2.28 2.21 1uvgA6 PRO 72 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 1uvgA6 PRO 72 HG2 0.00 -0.03 -0.08 -0.04 2.03 1.89 1uvgA6 PRO 72 HG3 0.00 0.10 0.02 -0.04 2.03 2.10 1uvgA6 PRO 72 HD2 0.00 0.08 0.01 -0.04 3.68 3.73 1uvgA6 PRO 72 HD3 0.00 0.41 -0.31 -0.04 3.65 3.71 1uvgA6 PRO 73 HA 0.00 0.04 0.39 -0.51 4.44 4.36 1uvgA6 PRO 73 HB2 0.00 0.07 0.01 -0.04 2.28 2.33 1uvgA6 PRO 73 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.04 1uvgA6 PRO 73 HG2 0.00 0.04 0.01 -0.04 2.03 2.04 1uvgA6 PRO 73 HG3 -0.00 0.10 0.08 -0.04 2.03 2.17 1uvgA6 PRO 73 HD2 0.00 0.09 0.12 -0.04 3.68 3.85 1uvgA6 PRO 73 HD3 -0.00 0.11 0.18 -0.04 3.65 3.90 1uvgA6 SER 74 H 0.00 0.15 -0.33 -0.55 8.46 7.73 1uvgA6 SER 74 HA 0.00 0.14 0.84 -0.75 4.49 4.72 1uvgA6 SER 74 HB2 0.00 0.15 -0.15 -0.04 3.95 3.91 1uvgA6 SER 74 HB3 0.00 0.03 -0.04 -0.04 3.93 3.88 1uvgA6 ASP 75 H 0.00 0.14 0.07 -0.55 8.40 8.07 1uvgA6 ASP 75 HA 0.00 0.11 0.33 -0.75 4.63 4.31 1uvgA6 ASP 75 HB2 0.00 -0.07 0.08 -0.04 2.71 2.67 1uvgA6 ASP 75 HB3 0.00 0.01 0.01 -0.04 2.70 2.68 1uvgA6 GLU 76 H 0.00 0.00 -0.38 -0.55 8.60 7.67 1uvgA6 GLU 76 HA 0.00 0.14 0.16 -0.75 4.29 3.84 1uvgA6 GLU 76 HB2 0.00 0.25 -0.17 -0.04 2.09 2.13 1uvgA6 GLU 76 HB3 0.00 -0.06 -0.13 -0.04 1.99 1.76 1uvgA6 GLU 76 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 1uvgA6 GLU 76 HG3 0.00 0.03 0.07 -0.04 2.34 2.39