============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 13 1.040 4.259 -0.750 2.451 -99.200 -91.000 TRP6 13 1.020 3.330 -2.622 1.356 -99.200 -91.000 TYR 22 0.840 5.582 -12.437 5.137 -99.200 -91.000 HIS 25 0.900 5.872 -14.178 0.667 -99.200 -91.000 PHE 26 1.000 1.832 -7.424 -0.669 -99.200 -91.000 TYR 31 0.840 -2.184 -7.357 -5.592 -99.200 -91.000 HIS 55 0.900 5.060 -12.113 10.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ucvA3 GLY 1 HA2 -0.00 -0.10 0.18 -0.51 4.01 3.58 1ucvA3 GLY 1 HA3 -0.00 0.01 0.07 -0.51 4.01 3.58 1ucvA3 SER 2 H -0.00 0.09 0.02 -0.55 8.46 8.02 1ucvA3 SER 2 HA -0.00 0.04 0.58 -0.75 4.49 4.35 1ucvA3 SER 2 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 1ucvA3 SER 2 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 1ucvA3 SER 3 H -0.00 0.17 0.20 -0.55 8.46 8.28 1ucvA3 SER 3 HA -0.01 0.07 0.29 -0.75 4.49 4.10 1ucvA3 SER 3 HB2 -0.00 0.04 0.16 -0.04 3.95 4.10 1ucvA3 SER 3 HB3 -0.00 -0.11 0.13 -0.04 3.93 3.90 1ucvA3 GLY 4 H -0.01 0.01 -0.18 -0.55 8.43 7.70 1ucvA3 GLY 4 HA2 -0.02 0.23 0.91 -0.51 4.01 4.63 1ucvA3 GLY 4 HA3 -0.01 -0.06 0.25 -0.51 4.01 3.68 1ucvA3 SER 5 H -0.02 0.20 0.13 -0.55 8.46 8.22 1ucvA3 SER 5 HA -0.01 0.17 0.91 -0.75 4.49 4.81 1ucvA3 SER 5 HB2 -0.01 0.11 0.01 -0.04 3.95 4.02 1ucvA3 SER 5 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 1ucvA3 SER 6 H -0.00 0.25 0.11 -0.55 8.46 8.27 1ucvA3 SER 6 HA -0.00 -0.15 0.57 -0.75 4.49 4.15 1ucvA3 SER 6 HB2 0.01 0.09 0.20 -0.04 3.95 4.20 1ucvA3 SER 6 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 1ucvA3 GLY 7 H -0.00 0.02 0.30 -0.55 8.43 8.21 1ucvA3 GLY 7 HA2 0.01 0.25 0.91 -0.51 4.01 4.66 1ucvA3 GLY 7 HA3 0.00 0.03 0.34 -0.51 4.01 3.88 1ucvA3 LEU 8 H 0.01 0.00 0.20 -0.55 8.37 8.04 1ucvA3 LEU 8 HA 0.03 0.30 0.92 -0.75 4.35 4.85 1ucvA3 LEU 8 HB2 0.06 -0.10 0.18 -0.04 1.64 1.74 1ucvA3 LEU 8 HB3 0.04 0.11 0.01 -0.04 1.64 1.76 1ucvA3 LEU 8 HG 0.04 -0.07 0.03 -0.04 1.64 1.60 1ucvA3 LEU 8 HD13 0.16 -0.05 -0.40 -0.04 0.93 0.61 1ucvA3 LEU 8 HD23 0.09 0.04 -0.03 -0.04 0.89 0.94 1ucvA3 THR 9 H 0.06 0.14 0.20 -0.55 8.28 8.13 1ucvA3 THR 9 HA 0.07 0.25 0.94 -0.75 4.39 4.90 1ucvA3 THR 9 HB 0.04 0.15 0.07 -0.04 4.32 4.53 1ucvA3 THR 9 HG23 0.04 -0.02 0.13 -0.04 1.22 1.32 1ucvA3 VAL 10 H 0.11 0.45 0.04 -0.55 8.24 8.29 1ucvA3 VAL 10 HA 0.42 0.03 0.15 -0.75 4.13 3.98 1ucvA3 VAL 10 HB 0.10 0.05 -0.03 -0.04 2.12 2.20 1ucvA3 VAL 10 HG13 -0.15 0.01 -0.06 -0.04 0.97 0.73 1ucvA3 VAL 10 HG23 0.16 0.01 -0.44 -0.04 0.95 0.64 1ucvA3 GLY 11 H 0.05 0.03 -0.69 -0.55 8.43 7.27 1ucvA3 GLY 11 HA2 -0.09 0.05 0.45 -0.51 4.01 3.91 1ucvA3 GLY 11 HA3 -0.01 0.08 0.25 -0.51 4.01 3.81 1ucvA3 ASP 12 H 0.04 0.09 0.03 -0.55 8.40 8.00 1ucvA3 ASP 12 HA 0.00 0.08 0.36 -0.75 4.63 4.32 1ucvA3 ASP 12 HB2 0.07 -0.10 0.26 -0.04 2.71 2.90 1ucvA3 ASP 12 HB3 0.07 0.08 0.01 -0.04 2.70 2.82 1ucvA3 TRP 13 H 0.23 0.24 -0.21 -0.55 7.97 7.69 1ucvA3 TRP 13 HA -0.03 0.09 0.34 -0.75 4.62 4.25 1ucvA3 TRP 13 HB2 -0.05 0.03 0.00 -0.04 3.23 3.17 1ucvA3 TRP 13 HB3 -0.08 -0.02 -0.04 -0.04 3.23 3.05 1ucvA3 TRP 13 HD1 -0.04 0.01 -0.15 -0.04 7.22 7.00 1ucvA3 TRP 13 HE1 -0.04 0.04 -0.20 -0.04 10.20 9.95 1ucvA3 TRP 13 HE3 -0.20 -0.09 -0.01 -0.04 7.59 7.24 1ucvA3 TRP 13 HZ2 -0.08 0.20 -0.03 -0.04 7.44 7.49 1ucvA3 TRP 13 HZ3 -0.87 -0.03 -0.06 -0.04 7.13 6.14 1ucvA3 TRP 13 HH2 -0.57 -0.01 -0.09 -0.04 7.19 6.48 1ucvA3 LEU 14 H -0.63 0.42 -0.15 -0.55 8.37 7.47 1ucvA3 LEU 14 HA -1.41 0.04 0.24 -0.75 4.35 2.46 1ucvA3 LEU 14 HB2 -0.53 0.17 0.13 -0.04 1.64 1.37 1ucvA3 LEU 14 HB3 -0.53 -0.21 -0.64 -0.04 1.64 0.22 1ucvA3 LEU 14 HG -2.61 0.05 0.03 -0.04 1.64 -0.93 1ucvA3 LEU 14 HD13 -0.48 -0.02 -0.17 -0.04 0.93 0.22 1ucvA3 LEU 14 HD23 -1.08 0.00 -0.10 -0.04 0.89 -0.33 1ucvA3 ASP 15 H -0.23 0.70 -0.47 -0.55 8.40 7.85 1ucvA3 ASP 15 HA -0.14 -0.23 0.43 -0.75 4.63 3.93 1ucvA3 ASP 15 HB2 -0.08 0.11 0.12 -0.04 2.71 2.82 1ucvA3 ASP 15 HB3 -0.06 0.15 0.11 -0.04 2.70 2.87 1ucvA3 SER 16 H -0.10 0.60 -0.11 -0.55 8.46 8.31 1ucvA3 SER 16 HA -0.02 0.02 0.43 -0.75 4.49 4.17 1ucvA3 SER 16 HB2 0.04 -0.05 0.15 -0.04 3.95 4.04 1ucvA3 SER 16 HB3 0.04 0.20 0.19 -0.04 3.93 4.32 1ucvA3 ILE 17 H -0.17 0.27 -0.27 -0.55 8.25 7.53 1ucvA3 ILE 17 HA -0.03 0.19 0.68 -0.75 4.18 4.26 1ucvA3 ILE 17 HB -0.03 -0.04 0.12 -0.04 1.89 1.89 1ucvA3 ILE 17 HG12 -0.34 0.02 -0.02 -0.04 1.49 1.12 1ucvA3 ILE 17 HG13 -0.26 -0.00 -0.08 -0.04 1.21 0.82 1ucvA3 ILE 17 HG23 0.06 0.01 -0.08 -0.04 0.93 0.87 1ucvA3 ILE 17 HD13 -0.13 -0.02 -0.31 -0.04 0.88 0.39 1ucvA3 ARG 18 H -0.10 0.48 -0.66 -0.55 8.46 7.63 1ucvA3 ARG 18 HA -0.10 0.02 0.36 -0.75 4.34 3.87 1ucvA3 ARG 18 HB2 -0.06 0.16 -0.19 -0.04 1.90 1.78 1ucvA3 ARG 18 HB3 -0.07 -0.08 0.23 -0.04 1.80 1.84 1ucvA3 ARG 18 HG2 -0.05 0.02 0.07 -0.04 1.67 1.66 1ucvA3 ARG 18 HG3 -0.04 0.07 -0.11 -0.04 1.67 1.56 1ucvA3 ARG 18 HD2 -0.04 -0.05 0.03 -0.04 3.22 3.12 1ucvA3 ARG 18 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 1ucvA3 MET 19 H -0.20 0.70 -0.21 -0.55 8.47 8.21 1ucvA3 MET 19 HA -0.15 0.22 0.87 -0.75 4.52 4.71 1ucvA3 MET 19 HB2 -0.30 0.02 -0.06 -0.04 2.15 1.77 1ucvA3 MET 19 HB3 -0.04 -0.11 0.08 -0.04 2.03 1.92 1ucvA3 MET 19 HG2 -0.11 0.19 -0.22 -0.04 2.63 2.45 1ucvA3 MET 19 HG3 -0.03 -0.15 -0.04 -0.04 2.56 2.30 1ucvA3 MET 19 HE3 -0.14 -0.07 0.05 -0.04 2.10 1.89 1ucvA3 GLY 20 H -0.20 0.25 -0.34 -0.55 8.43 7.60 1ucvA3 GLY 20 HA2 -0.23 0.05 0.28 -0.51 4.01 3.60 1ucvA3 GLY 20 HA3 -0.15 0.14 0.19 -0.51 4.01 3.68 1ucvA3 ARG 21 H -0.18 0.10 -0.93 -0.55 8.46 6.90 1ucvA3 ARG 21 HA -0.11 0.09 0.34 -0.75 4.34 3.90 1ucvA3 ARG 21 HB2 -0.24 0.04 0.04 -0.04 1.90 1.69 1ucvA3 ARG 21 HB3 -0.21 0.03 -0.02 -0.04 1.80 1.56 1ucvA3 ARG 21 HG2 -0.47 -0.03 -0.06 -0.04 1.67 1.07 1ucvA3 ARG 21 HG3 -1.02 0.02 -0.34 -0.04 1.67 0.29 1ucvA3 ARG 21 HD2 -0.69 -0.03 -0.04 -0.04 3.22 2.42 1ucvA3 ARG 21 HD3 -0.35 0.00 -0.04 -0.04 3.22 2.80 1ucvA3 TYR 22 H -0.10 0.70 -0.23 -0.55 8.29 8.11 1ucvA3 TYR 22 HA -0.11 0.18 0.66 -0.75 4.56 4.53 1ucvA3 TYR 22 HB2 -0.11 0.15 0.06 -0.04 3.06 3.11 1ucvA3 TYR 22 HB3 -0.16 -0.05 0.05 -0.04 2.98 2.78 1ucvA3 TYR 22 HD2 -0.96 0.05 0.00 -0.04 7.15 6.20 1ucvA3 TYR 22 HE2 -0.25 0.04 -0.05 -0.04 6.85 6.54 1ucvA3 ARG 23 H 0.03 0.35 -0.44 -0.55 8.46 7.85 1ucvA3 ARG 23 HA 0.11 0.00 0.24 -0.75 4.34 3.94 1ucvA3 ARG 23 HB2 0.01 -0.16 -0.16 -0.04 1.90 1.55 1ucvA3 ARG 23 HB3 -0.06 0.09 0.14 -0.04 1.80 1.93 1ucvA3 ARG 23 HG2 0.03 0.06 0.03 -0.04 1.67 1.75 1ucvA3 ARG 23 HG3 0.06 0.00 -0.32 -0.04 1.67 1.37 1ucvA3 ARG 23 HD2 -0.03 -0.06 0.05 -0.04 3.22 3.13 1ucvA3 ARG 23 HD3 -0.00 0.05 -0.03 -0.04 3.22 3.20 1ucvA3 ASP 24 H 0.17 0.23 -0.43 -0.55 8.40 7.82 1ucvA3 ASP 24 HA 0.11 0.03 0.33 -0.75 4.63 4.34 1ucvA3 ASP 24 HB2 0.09 0.07 -0.01 -0.04 2.71 2.82 1ucvA3 ASP 24 HB3 0.02 0.03 0.03 -0.04 2.70 2.73 1ucvA3 HIS 25 H 0.54 0.37 -0.40 -0.55 8.41 8.37 1ucvA3 HIS 25 HA 0.09 0.09 0.49 -0.75 4.63 4.55 1ucvA3 HIS 25 HB2 0.17 0.02 0.18 -0.04 3.26 3.59 1ucvA3 HIS 25 HB3 0.03 0.16 0.11 -0.04 3.20 3.46 1ucvA3 HIS 25 HD2 0.09 0.46 0.11 -0.04 6.97 7.59 1ucvA3 HIS 25 HE1 0.05 0.03 0.01 -0.04 7.75 7.79 1ucvA3 PHE 26 H 0.54 0.32 -0.01 -0.55 8.34 8.63 1ucvA3 PHE 26 HA 0.20 -0.01 0.36 -0.75 4.62 4.42 1ucvA3 PHE 26 HB2 0.18 0.07 0.16 -0.04 3.15 3.52 1ucvA3 PHE 26 HB3 0.24 0.19 0.01 -0.04 3.06 3.46 1ucvA3 PHE 26 HD2 0.09 0.04 -0.08 -0.04 7.28 7.30 1ucvA3 PHE 26 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.24 1ucvA3 PHE 26 HZ 0.20 -0.03 -0.09 -0.04 7.32 7.36 1ucvA3 ALA 27 H 0.28 0.34 -0.31 -0.55 8.40 8.17 1ucvA3 ALA 27 HA 0.17 -0.04 0.06 -0.75 4.34 3.77 1ucvA3 ALA 27 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 1ucvA3 ALA 28 H 0.13 0.48 -0.42 -0.55 8.40 8.04 1ucvA3 ALA 28 HA 0.04 0.04 0.59 -0.75 4.34 4.26 1ucvA3 ALA 28 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1ucvA3 GLY 29 H 0.13 0.41 -0.03 -0.55 8.43 8.40 1ucvA3 GLY 29 HA2 0.07 0.11 0.49 -0.51 4.01 4.17 1ucvA3 GLY 29 HA3 0.17 -0.04 0.31 -0.51 4.01 3.94 1ucvA3 GLY 30 H 0.07 0.21 -0.95 -0.55 8.43 7.20 1ucvA3 GLY 30 HA2 -0.06 0.03 0.20 -0.51 4.01 3.67 1ucvA3 GLY 30 HA3 -0.21 0.12 0.61 -0.51 4.01 4.02 1ucvA3 TYR 31 H 0.23 0.67 -0.13 -0.55 8.29 8.51 1ucvA3 TYR 31 HA 0.12 0.07 0.87 -0.75 4.56 4.86 1ucvA3 TYR 31 HB2 0.41 -0.02 0.03 -0.04 3.06 3.44 1ucvA3 TYR 31 HB3 0.33 -0.07 -0.12 -0.04 2.98 3.08 1ucvA3 TYR 31 HD2 0.08 -0.08 -0.35 -0.04 7.15 6.76 1ucvA3 TYR 31 HE2 0.02 0.09 -0.08 -0.04 6.85 6.84 1ucvA3 SER 32 H 0.13 0.14 0.06 -0.55 8.46 8.24 1ucvA3 SER 32 HA 0.17 0.20 0.86 -0.75 4.49 4.95 1ucvA3 SER 32 HB2 0.08 0.10 -0.09 -0.04 3.95 4.00 1ucvA3 SER 32 HB3 0.06 0.01 -0.04 -0.04 3.93 3.92 1ucvA3 SER 33 H 0.13 0.04 0.11 -0.55 8.46 8.20 1ucvA3 SER 33 HA 0.07 0.22 0.99 -0.75 4.49 5.01 1ucvA3 SER 33 HB2 0.05 -0.03 0.01 -0.04 3.95 3.93 1ucvA3 SER 33 HB3 0.03 -0.04 0.15 -0.04 3.93 4.03 1ucvA3 LEU 34 H 0.01 0.28 0.18 -0.55 8.37 8.30 1ucvA3 LEU 34 HA -0.13 0.16 0.56 -0.75 4.35 4.18 1ucvA3 LEU 34 HB2 -0.04 -0.01 0.17 -0.04 1.64 1.71 1ucvA3 LEU 34 HB3 -0.15 0.12 -0.05 -0.04 1.64 1.52 1ucvA3 LEU 34 HG -0.01 -0.02 -0.12 -0.04 1.64 1.45 1ucvA3 LEU 34 HD13 -0.52 0.03 -0.07 -0.04 0.93 0.33 1ucvA3 LEU 34 HD23 0.12 0.01 -0.43 -0.04 0.89 0.55 1ucvA3 GLY 35 H -0.02 0.08 -0.01 -0.55 8.43 7.94 1ucvA3 GLY 35 HA2 -0.04 0.14 0.25 -0.51 4.01 3.85 1ucvA3 GLY 35 HA3 -0.01 0.09 0.15 -0.51 4.01 3.73 1ucvA3 MET 36 H 0.05 -0.06 -0.80 -0.55 8.47 7.12 1ucvA3 MET 36 HA 0.09 0.23 0.66 -0.75 4.52 4.74 1ucvA3 MET 36 HB2 0.17 0.12 0.01 -0.04 2.15 2.41 1ucvA3 MET 36 HB3 0.06 0.01 -0.03 -0.04 2.03 2.03 1ucvA3 MET 36 HG2 0.13 -0.12 -0.13 -0.04 2.63 2.46 1ucvA3 MET 36 HG3 0.39 0.09 -0.14 -0.04 2.56 2.85 1ucvA3 MET 36 HE3 0.01 0.01 -0.02 -0.04 2.10 2.07 1ucvA3 VAL 37 H 0.03 0.08 -0.21 -0.55 8.24 7.59 1ucvA3 VAL 37 HA 0.05 0.08 0.43 -0.75 4.13 3.94 1ucvA3 VAL 37 HB -0.30 -0.03 0.22 -0.04 2.12 1.97 1ucvA3 VAL 37 HG13 -0.80 -0.01 -0.17 -0.04 0.97 -0.04 1ucvA3 VAL 37 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.88 1ucvA3 LEU 38 H -0.11 0.49 -0.20 -0.55 8.37 8.01 1ucvA3 LEU 38 HA -0.17 0.04 0.37 -0.75 4.35 3.83 1ucvA3 LEU 38 HB2 -0.08 0.08 -0.03 -0.04 1.64 1.56 1ucvA3 LEU 38 HB3 -0.08 0.04 -0.05 -0.04 1.64 1.50 1ucvA3 LEU 38 HG -0.12 0.04 -0.11 -0.04 1.64 1.41 1ucvA3 LEU 38 HD13 -0.20 -0.00 -0.13 -0.04 0.93 0.56 1ucvA3 LEU 38 HD23 -0.27 -0.05 -0.16 -0.04 0.89 0.37 1ucvA3 ARG 39 H 0.01 0.14 -0.77 -0.55 8.46 7.28 1ucvA3 ARG 39 HA 0.00 0.16 0.66 -0.75 4.34 4.41 1ucvA3 ARG 39 HB2 0.04 -0.03 0.14 -0.04 1.90 2.00 1ucvA3 ARG 39 HB3 0.02 -0.01 0.01 -0.04 1.80 1.78 1ucvA3 ARG 39 HG2 0.11 -0.04 0.09 -0.04 1.67 1.79 1ucvA3 ARG 39 HG3 0.16 0.05 -0.21 -0.04 1.67 1.62 1ucvA3 ARG 39 HD2 0.05 -0.03 0.03 -0.04 3.22 3.23 1ucvA3 ARG 39 HD3 0.10 -0.02 0.02 -0.04 3.22 3.28 1ucvA3 MET 40 H -0.03 0.32 -0.61 -0.55 8.47 7.60 1ucvA3 MET 40 HA -0.02 0.13 0.84 -0.75 4.52 4.71 1ucvA3 MET 40 HB2 -0.06 0.31 0.14 -0.04 2.15 2.49 1ucvA3 MET 40 HB3 -0.13 -0.16 0.05 -0.04 2.03 1.74 1ucvA3 MET 40 HG2 -0.53 -0.02 -0.01 -0.04 2.63 2.03 1ucvA3 MET 40 HG3 -0.24 0.21 -0.08 -0.04 2.56 2.42 1ucvA3 MET 40 HE3 -0.42 -0.04 -0.14 -0.04 2.10 1.46 1ucvA3 ASN 41 H -0.05 0.08 0.22 -0.55 8.53 8.24 1ucvA3 ASN 41 HA -0.01 0.26 0.67 -0.75 4.76 4.94 1ucvA3 ASN 41 HB2 -0.00 0.21 -0.25 -0.04 2.88 2.79 1ucvA3 ASN 41 HB3 -0.01 -0.11 0.02 -0.04 2.79 2.64 1ucvA3 ASN 41 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.97 1ucvA3 ASN 41 HD22 -0.00 0.09 0.06 -0.04 7.74 7.85 1ucvA3 ALA 42 H -0.01 0.26 0.15 -0.55 8.40 8.26 1ucvA3 ALA 42 HA -0.02 0.06 0.37 -0.75 4.34 4.00 1ucvA3 ALA 42 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1ucvA3 GLN 43 H -0.02 0.06 -0.30 -0.55 8.47 7.67 1ucvA3 GLN 43 HA -0.02 0.10 0.36 -0.75 4.36 4.05 1ucvA3 GLN 43 HB2 -0.00 -0.05 0.04 -0.04 2.15 2.10 1ucvA3 GLN 43 HB3 -0.00 0.09 -0.01 -0.04 2.02 2.06 1ucvA3 GLN 43 HG2 -0.01 -0.10 0.03 -0.04 2.40 2.28 1ucvA3 GLN 43 HG3 -0.00 0.06 0.01 -0.04 2.39 2.42 1ucvA3 GLN 43 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 1ucvA3 GLN 43 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1ucvA3 ASP 44 H -0.04 0.02 -0.15 -0.55 8.40 7.69 1ucvA3 ASP 44 HA -0.03 0.15 0.49 -0.75 4.63 4.48 1ucvA3 ASP 44 HB2 -0.15 -0.20 0.27 -0.04 2.71 2.59 1ucvA3 ASP 44 HB3 -0.28 0.10 0.03 -0.04 2.70 2.51 1ucvA3 VAL 45 H -0.12 0.57 0.05 -0.55 8.24 8.19 1ucvA3 VAL 45 HA -0.40 0.00 0.33 -0.75 4.13 3.31 1ucvA3 VAL 45 HB -0.05 -0.00 0.03 -0.04 2.12 2.05 1ucvA3 VAL 45 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 1ucvA3 VAL 45 HG23 0.08 -0.03 -0.12 -0.04 0.95 0.83 1ucvA3 ARG 46 H -0.08 0.58 -0.11 -0.55 8.46 8.29 1ucvA3 ARG 46 HA -0.09 0.16 0.25 -0.75 4.34 3.91 1ucvA3 ARG 46 HB2 -0.05 -0.08 0.11 -0.04 1.90 1.84 1ucvA3 ARG 46 HB3 -0.04 0.14 0.12 -0.04 1.80 1.97 1ucvA3 ARG 46 HG2 -0.03 -0.04 -0.07 -0.04 1.67 1.49 1ucvA3 ARG 46 HG3 -0.03 0.04 -0.37 -0.04 1.67 1.26 1ucvA3 ARG 46 HD2 -0.05 -0.02 -0.12 -0.04 3.22 2.99 1ucvA3 ARG 46 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 1ucvA3 ALA 47 H -0.07 0.34 -0.48 -0.55 8.40 7.64 1ucvA3 ALA 47 HA -0.02 -0.01 0.37 -0.75 4.34 3.92 1ucvA3 ALA 47 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 1ucvA3 LEU 48 H -0.15 0.44 -0.22 -0.55 8.37 7.89 1ucvA3 LEU 48 HA -0.02 0.04 0.33 -0.75 4.35 3.95 1ucvA3 LEU 48 HB2 -0.31 0.09 0.11 -0.04 1.64 1.50 1ucvA3 LEU 48 HB3 -0.11 -0.16 -0.03 -0.04 1.64 1.29 1ucvA3 LEU 48 HG -0.48 0.18 0.03 -0.04 1.64 1.33 1ucvA3 LEU 48 HD13 -1.82 -0.05 -0.04 -0.04 0.93 -1.03 1ucvA3 LEU 48 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.68 1ucvA3 GLY 49 H -0.07 0.44 -0.59 -0.55 8.43 7.67 1ucvA3 GLY 49 HA2 0.02 0.06 0.27 -0.51 4.01 3.84 1ucvA3 GLY 49 HA3 0.13 0.15 0.87 -0.51 4.01 4.65 1ucvA3 ILE 50 H -0.25 0.18 -0.16 -0.55 8.25 7.47 1ucvA3 ILE 50 HA -0.41 -0.02 0.50 -0.75 4.18 3.50 1ucvA3 ILE 50 HB -0.31 0.02 0.03 -0.04 1.89 1.59 1ucvA3 ILE 50 HG12 -1.13 -0.03 -0.04 -0.04 1.49 0.24 1ucvA3 ILE 50 HG13 -1.47 0.03 -0.08 -0.04 1.21 -0.36 1ucvA3 ILE 50 HG23 -0.48 -0.03 -0.16 -0.04 0.93 0.22 1ucvA3 ILE 50 HD13 -0.28 0.06 -0.07 -0.04 0.88 0.54 1ucvA3 THR 51 H -0.10 0.10 0.32 -0.55 8.28 8.05 1ucvA3 THR 51 HA -0.07 0.22 0.88 -0.75 4.39 4.66 1ucvA3 THR 51 HB -0.04 -0.00 0.06 -0.04 4.32 4.30 1ucvA3 THR 51 HG23 -0.04 0.03 -0.24 -0.04 1.22 0.93 1ucvA3 LEU 52 H -0.08 0.02 0.17 -0.55 8.37 7.95 1ucvA3 LEU 52 HA -0.10 0.09 0.43 -0.75 4.35 4.02 1ucvA3 LEU 52 HB2 -0.26 -0.00 0.21 -0.04 1.64 1.55 1ucvA3 LEU 52 HB3 -0.51 -0.08 0.05 -0.04 1.64 1.07 1ucvA3 LEU 52 HG -0.08 0.04 0.11 -0.04 1.64 1.67 1ucvA3 LEU 52 HD13 -0.03 0.03 0.06 -0.04 0.93 0.94 1ucvA3 LEU 52 HD23 -0.13 0.01 0.05 -0.04 0.89 0.78 1ucvA3 MET 53 H -0.07 0.22 0.28 -0.55 8.47 8.35 1ucvA3 MET 53 HA -0.03 0.09 0.34 -0.75 4.52 4.16 1ucvA3 MET 53 HB2 -0.04 -0.07 0.15 -0.04 2.15 2.15 1ucvA3 MET 53 HB3 -0.02 0.06 0.02 -0.04 2.03 2.04 1ucvA3 MET 53 HG2 -0.04 0.01 0.18 -0.04 2.63 2.74 1ucvA3 MET 53 HG3 -0.02 0.04 0.07 -0.04 2.56 2.61 1ucvA3 MET 53 HE3 -0.03 0.06 0.07 -0.04 2.10 2.17 1ucvA3 GLY 54 H -0.09 0.09 -0.20 -0.55 8.43 7.68 1ucvA3 GLY 54 HA2 0.01 0.08 0.32 -0.51 4.01 3.91 1ucvA3 GLY 54 HA3 -0.04 0.04 0.25 -0.51 4.01 3.76 1ucvA3 HIS 55 H -0.14 0.30 -0.41 -0.55 8.41 7.62 1ucvA3 HIS 55 HA 0.03 0.17 0.73 -0.75 4.63 4.80 1ucvA3 HIS 55 HB2 -0.05 -0.05 0.09 -0.04 3.26 3.21 1ucvA3 HIS 55 HB3 0.06 -0.02 0.01 -0.04 3.20 3.21 1ucvA3 HIS 55 HD2 0.04 0.06 -0.33 -0.04 6.97 6.70 1ucvA3 HIS 55 HE1 0.10 0.03 0.01 -0.04 7.75 7.85 1ucvA3 GLN 56 H 0.01 0.58 -0.12 -0.55 8.47 8.40 1ucvA3 GLN 56 HA -0.02 -0.02 0.20 -0.75 4.36 3.77 1ucvA3 GLN 56 HB2 -0.03 0.04 -0.30 -0.04 2.15 1.82 1ucvA3 GLN 56 HB3 -0.01 -0.03 -0.15 -0.04 2.02 1.79 1ucvA3 GLN 56 HG2 -0.07 0.06 -0.15 -0.04 2.40 2.20 1ucvA3 GLN 56 HG3 -0.07 -0.31 -0.73 -0.04 2.39 1.23 1ucvA3 GLN 56 HE21 -0.08 0.52 0.22 -0.04 6.97 7.59 1ucvA3 GLN 56 HE22 -0.04 -0.07 0.08 -0.04 7.69 7.62 1ucvA3 LYS 57 H 0.03 0.70 -0.47 -0.55 8.42 8.12 1ucvA3 LYS 57 HA 0.03 -0.04 0.40 -0.75 4.32 3.96 1ucvA3 LYS 57 HB2 0.03 0.16 -0.02 -0.04 1.87 1.99 1ucvA3 LYS 57 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.72 1ucvA3 LYS 57 HG2 0.01 -0.08 -0.02 -0.04 1.46 1.33 1ucvA3 LYS 57 HG3 0.01 0.10 -0.05 -0.04 1.46 1.48 1ucvA3 LYS 57 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 1ucvA3 LYS 57 HD3 0.01 0.03 -0.06 -0.04 1.68 1.63 1ucvA3 LYS 57 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1ucvA3 LYS 57 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1ucvA3 LYS 58 H 0.07 0.39 -0.21 -0.55 8.42 8.11 1ucvA3 LYS 58 HA 0.06 0.04 0.41 -0.75 4.32 4.08 1ucvA3 LYS 58 HB2 0.07 0.10 0.32 -0.04 1.87 2.31 1ucvA3 LYS 58 HB3 0.01 -0.05 0.01 -0.04 1.79 1.73 1ucvA3 LYS 58 HG2 0.05 0.03 0.12 -0.04 1.46 1.63 1ucvA3 LYS 58 HG3 0.02 0.00 0.08 -0.04 1.46 1.53 1ucvA3 LYS 58 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 1ucvA3 LYS 58 HD3 0.06 -0.08 0.02 -0.04 1.68 1.64 1ucvA3 LYS 58 HE2 0.06 0.23 0.15 -0.04 2.99 3.39 1ucvA3 LYS 58 HE3 0.04 -0.02 0.05 -0.04 2.99 3.02 1ucvA3 ILE 59 H 0.07 0.42 -0.05 -0.55 8.25 8.14 1ucvA3 ILE 59 HA 0.19 0.01 0.29 -0.75 4.18 3.92 1ucvA3 ILE 59 HB 0.14 0.02 0.03 -0.04 1.89 2.04 1ucvA3 ILE 59 HG12 -0.07 -0.03 -0.04 -0.04 1.49 1.31 1ucvA3 ILE 59 HG13 0.03 0.06 -0.03 -0.04 1.21 1.23 1ucvA3 ILE 59 HG23 0.54 -0.01 -0.15 -0.04 0.93 1.26 1ucvA3 ILE 59 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 1ucvA3 LEU 60 H 0.12 0.51 -0.13 -0.55 8.37 8.32 1ucvA3 LEU 60 HA 0.12 0.02 0.38 -0.75 4.35 4.12 1ucvA3 LEU 60 HB2 0.05 0.30 0.19 -0.04 1.64 2.14 1ucvA3 LEU 60 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.60 1ucvA3 LEU 60 HG 0.06 -0.02 -0.02 -0.04 1.64 1.63 1ucvA3 LEU 60 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.85 1ucvA3 LEU 60 HD23 0.03 -0.04 -0.12 -0.04 0.89 0.71 1ucvA3 GLY 61 H 0.08 0.51 -0.07 -0.55 8.43 8.39 1ucvA3 GLY 61 HA2 0.04 -0.07 0.39 -0.51 4.01 3.87 1ucvA3 GLY 61 HA3 0.06 0.18 0.37 -0.51 4.01 4.11 1ucvA3 SER 62 H 0.17 0.49 -0.62 -0.55 8.46 7.95 1ucvA3 SER 62 HA 0.15 0.03 0.50 -0.75 4.49 4.41 1ucvA3 SER 62 HB2 0.22 0.10 0.06 -0.04 3.95 4.29 1ucvA3 SER 62 HB3 0.62 0.07 0.06 -0.04 3.93 4.65 1ucvA3 ILE 63 H 0.13 0.50 -0.16 -0.55 8.25 8.17 1ucvA3 ILE 63 HA -0.26 0.03 0.68 -0.75 4.18 3.88 1ucvA3 ILE 63 HB -0.01 0.08 0.22 -0.04 1.89 2.15 1ucvA3 ILE 63 HG12 -0.77 -0.13 -0.10 -0.04 1.49 0.45 1ucvA3 ILE 63 HG13 0.18 0.23 0.02 -0.04 1.21 1.60 1ucvA3 ILE 63 HG23 -0.18 0.00 -0.11 -0.04 0.93 0.60 1ucvA3 ILE 63 HD13 0.15 -0.01 -0.11 -0.04 0.88 0.86 1ucvA3 GLN 64 H 0.01 0.71 0.16 -0.55 8.47 8.80 1ucvA3 GLN 64 HA -0.02 0.05 0.37 -0.75 4.36 4.01 1ucvA3 GLN 64 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 1ucvA3 GLN 64 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1ucvA3 GLN 64 HG2 0.02 -0.05 0.01 -0.04 2.40 2.33 1ucvA3 GLN 64 HG3 0.02 0.14 -0.02 -0.04 2.39 2.49 1ucvA3 GLN 64 HE21 0.01 0.06 -0.07 -0.04 6.97 6.94 1ucvA3 GLN 64 HE22 0.01 -0.02 -0.10 -0.04 7.69 7.54 1ucvA3 THR 65 H -0.00 0.21 -0.79 -0.55 8.28 7.15 1ucvA3 THR 65 HA -0.01 0.10 0.65 -0.75 4.39 4.37 1ucvA3 THR 65 HB 0.02 0.04 0.04 -0.04 4.32 4.37 1ucvA3 THR 65 HG23 0.03 0.04 -0.00 -0.04 1.22 1.25 1ucvA3 MET 66 H -0.06 0.24 -0.15 -0.55 8.47 7.95 1ucvA3 MET 66 HA -0.06 0.04 0.47 -0.75 4.52 4.20 1ucvA3 MET 66 HB2 -0.24 0.08 0.34 -0.04 2.15 2.29 1ucvA3 MET 66 HB3 -0.22 -0.09 0.01 -0.04 2.03 1.69 1ucvA3 MET 66 HG2 -0.09 -0.05 0.08 -0.04 2.63 2.53 1ucvA3 MET 66 HG3 -0.13 0.38 0.16 -0.04 2.56 2.93 1ucvA3 MET 66 HE3 -1.72 -0.01 -0.08 -0.04 2.10 0.25 1ucvA3 ARG 67 H -0.08 0.56 -0.14 -0.55 8.46 8.24 1ucvA3 ARG 67 HA -0.06 0.10 0.65 -0.75 4.34 4.27 1ucvA3 ARG 67 HB2 -0.04 0.01 -0.03 -0.04 1.90 1.80 1ucvA3 ARG 67 HB3 -0.08 -0.04 0.05 -0.04 1.80 1.69 1ucvA3 ARG 67 HG2 -0.07 0.09 -0.06 -0.04 1.67 1.59 1ucvA3 ARG 67 HG3 -0.04 0.02 0.06 -0.04 1.67 1.66 1ucvA3 ARG 67 HD2 -0.03 -0.03 -0.05 -0.04 3.22 3.07 1ucvA3 ARG 67 HD3 -0.04 0.17 0.02 -0.04 3.22 3.33 1ucvA3 ALA 68 H -0.04 0.27 -0.22 -0.55 8.40 7.87 1ucvA3 ALA 68 HA -0.02 0.05 0.37 -0.75 4.34 3.98 1ucvA3 ALA 68 HB3 -0.01 0.02 0.17 -0.04 1.41 1.55 1ucvA3 GLN 69 H -0.03 0.34 -0.49 -0.55 8.47 7.74 1ucvA3 GLN 69 HA -0.01 0.08 0.53 -0.75 4.36 4.20 1ucvA3 GLN 69 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.15 1ucvA3 GLN 69 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1ucvA3 GLN 69 HG2 -0.03 0.16 0.08 -0.04 2.40 2.57 1ucvA3 GLN 69 HG3 -0.03 0.02 -0.28 -0.04 2.39 2.06 1ucvA3 GLN 69 HE21 -0.03 0.08 0.05 -0.04 6.97 7.03 1ucvA3 GLN 69 HE22 -0.01 -0.09 0.02 -0.04 7.69 7.57 1ucvA3 LEU 70 H -0.03 0.23 -0.48 -0.55 8.37 7.54 1ucvA3 LEU 70 HA -0.02 0.03 0.48 -0.75 4.35 4.08 1ucvA3 LEU 70 HB2 -0.04 0.18 0.22 -0.04 1.64 1.97 1ucvA3 LEU 70 HB3 -0.03 -0.03 0.09 -0.04 1.64 1.64 1ucvA3 LEU 70 HG -0.04 0.08 0.11 -0.04 1.64 1.74 1ucvA3 LEU 70 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 1ucvA3 LEU 70 HD23 -0.03 -0.03 0.08 -0.04 0.89 0.87 1ucvA3 THR 71 H -0.02 0.22 -0.62 -0.55 8.28 7.31 1ucvA3 THR 71 HA -0.01 0.19 0.82 -0.75 4.39 4.63 1ucvA3 THR 71 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 1ucvA3 THR 71 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 1ucvA3 SER 72 H -0.01 0.24 -0.48 -0.55 8.46 7.66 1ucvA3 SER 72 HA -0.01 0.02 0.37 -0.75 4.49 4.13 1ucvA3 SER 72 HB2 -0.01 0.20 0.13 -0.04 3.95 4.23 1ucvA3 SER 72 HB3 -0.01 -0.05 -0.22 -0.04 3.93 3.61 1ucvA3 THR 73 H -0.00 0.08 0.16 -0.55 8.28 7.96 1ucvA3 THR 73 HA -0.00 0.18 0.61 -0.75 4.39 4.42 1ucvA3 THR 73 HB -0.00 0.02 0.11 -0.04 4.32 4.40 1ucvA3 THR 73 HG23 -0.00 -0.03 0.07 -0.04 1.22 1.22 1ucvA3 GLN 74 H -0.00 0.13 0.03 -0.55 8.47 8.08 1ucvA3 GLN 74 HA -0.00 0.08 0.44 -0.75 4.36 4.13 1ucvA3 GLN 74 HB2 -0.00 0.14 -0.24 -0.04 2.15 2.01 1ucvA3 GLN 74 HB3 -0.00 -0.03 -0.04 -0.04 2.02 1.90 1ucvA3 GLN 74 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.32 1ucvA3 GLN 74 HG3 -0.00 -0.01 -0.10 -0.04 2.39 2.23 1ucvA3 GLN 74 HE21 -0.00 -0.13 0.11 -0.04 6.97 6.90 1ucvA3 GLN 74 HE22 -0.00 0.06 0.06 -0.04 7.69 7.77 1ucvA3 GLY 75 H -0.00 0.11 0.06 -0.55 8.43 8.06 1ucvA3 GLY 75 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 1ucvA3 GLY 75 HA3 -0.00 0.20 0.94 -0.51 4.01 4.64 1ucvA3 SER 76 H -0.00 0.17 0.16 -0.55 8.46 8.24 1ucvA3 SER 76 HA -0.00 0.17 0.71 -0.75 4.49 4.61 1ucvA3 SER 76 HB2 -0.01 -0.02 -0.07 -0.04 3.95 3.81 1ucvA3 SER 76 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.88 1ucvA3 GLY 77 H -0.00 0.13 0.09 -0.55 8.43 8.10 1ucvA3 GLY 77 HA2 -0.00 0.01 0.30 -0.51 4.01 3.80 1ucvA3 GLY 77 HA3 -0.00 0.15 0.61 -0.51 4.01 4.25 1ucvA3 PRO 78 HA 0.00 0.08 0.30 -0.51 4.44 4.32 1ucvA3 PRO 78 HB2 0.00 0.01 0.04 -0.04 2.28 2.29 1ucvA3 PRO 78 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1ucvA3 PRO 78 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1ucvA3 PRO 78 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 1ucvA3 PRO 78 HD2 -0.00 0.12 0.18 -0.04 3.68 3.94 1ucvA3 PRO 78 HD3 -0.00 -0.07 0.20 -0.04 3.65 3.74 1ucvA3 SER 79 H 0.00 0.11 -0.23 -0.55 8.46 7.79 1ucvA3 SER 79 HA 0.00 0.19 0.80 -0.75 4.49 4.73 1ucvA3 SER 79 HB2 0.00 0.04 -0.16 -0.04 3.95 3.79 1ucvA3 SER 79 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 1ucvA3 SER 80 H 0.00 0.24 0.03 -0.55 8.46 8.19 1ucvA3 SER 80 HA 0.00 0.13 0.85 -0.75 4.49 4.71 1ucvA3 SER 80 HB2 -0.00 0.01 -0.00 -0.04 3.95 3.92 1ucvA3 SER 80 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 1ucvA3 GLY 81 H 0.00 0.21 0.06 -0.55 8.43 8.15 1ucvA3 GLY 81 HA2 0.00 0.25 0.68 -0.51 4.01 4.43 1ucvA3 GLY 81 HA3 0.00 0.05 0.15 -0.51 4.01 3.70