============================================================================= 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 4.330 -0.761 2.650 -99.200 -91.000 TRP6 13 1.020 3.367 -2.549 1.449 -99.200 -91.000 TYR 22 0.840 5.507 -12.436 5.162 -99.200 -91.000 HIS 25 0.900 5.783 -14.211 0.519 -99.200 -91.000 PHE 26 1.000 1.866 -7.503 -0.583 -99.200 -91.000 TYR 31 0.840 -1.988 -7.045 -5.627 -99.200 -91.000 HIS 55 0.900 5.114 -12.225 10.338 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ucvA14 GLY 1 HA2 0.03 -0.09 0.19 -0.51 4.01 3.62 1ucvA14 GLY 1 HA3 0.02 0.01 0.10 -0.51 4.01 3.63 1ucvA14 SER 2 H 0.03 0.08 0.06 -0.55 8.46 8.09 1ucvA14 SER 2 HA 0.01 0.18 0.77 -0.75 4.49 4.70 1ucvA14 SER 2 HB2 0.01 -0.04 0.08 -0.04 3.95 3.97 1ucvA14 SER 2 HB3 0.03 -0.00 -0.00 -0.04 3.93 3.92 1ucvA14 SER 3 H 0.00 0.12 0.10 -0.55 8.46 8.14 1ucvA14 SER 3 HA -0.00 0.03 0.32 -0.75 4.49 4.09 1ucvA14 SER 3 HB2 0.01 0.24 0.22 -0.04 3.95 4.38 1ucvA14 SER 3 HB3 0.00 -0.01 0.19 -0.04 3.93 4.08 1ucvA14 GLY 4 H -0.00 0.06 -0.22 -0.55 8.43 7.73 1ucvA14 GLY 4 HA2 -0.00 0.06 0.33 -0.51 4.01 3.89 1ucvA14 GLY 4 HA3 0.00 0.04 0.30 -0.51 4.01 3.84 1ucvA14 SER 5 H 0.00 0.15 0.04 -0.55 8.46 8.11 1ucvA14 SER 5 HA -0.00 0.11 0.73 -0.75 4.49 4.58 1ucvA14 SER 5 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 1ucvA14 SER 5 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 1ucvA14 SER 6 H -0.00 0.14 0.20 -0.55 8.46 8.25 1ucvA14 SER 6 HA -0.00 0.26 0.90 -0.75 4.49 4.89 1ucvA14 SER 6 HB2 -0.02 -0.12 0.10 -0.04 3.95 3.86 1ucvA14 SER 6 HB3 -0.02 0.08 -0.01 -0.04 3.93 3.94 1ucvA14 GLY 7 H -0.00 0.03 0.14 -0.55 8.43 8.06 1ucvA14 GLY 7 HA2 0.00 -0.05 0.36 -0.51 4.01 3.81 1ucvA14 GLY 7 HA3 0.01 0.26 0.99 -0.51 4.01 4.75 1ucvA14 LEU 8 H 0.02 -0.02 0.20 -0.55 8.37 8.02 1ucvA14 LEU 8 HA 0.03 0.31 0.94 -0.75 4.35 4.88 1ucvA14 LEU 8 HB2 0.06 -0.14 0.19 -0.04 1.64 1.71 1ucvA14 LEU 8 HB3 0.04 0.23 -0.04 -0.04 1.64 1.82 1ucvA14 LEU 8 HG 0.04 -0.13 0.03 -0.04 1.64 1.53 1ucvA14 LEU 8 HD13 0.17 -0.06 -0.37 -0.04 0.93 0.62 1ucvA14 LEU 8 HD23 0.09 0.07 -0.09 -0.04 0.89 0.91 1ucvA14 THR 9 H 0.06 0.16 0.22 -0.55 8.28 8.17 1ucvA14 THR 9 HA 0.07 0.29 0.96 -0.75 4.39 4.96 1ucvA14 THR 9 HB 0.04 0.15 0.08 -0.04 4.32 4.55 1ucvA14 THR 9 HG23 0.04 -0.03 0.11 -0.04 1.22 1.29 1ucvA14 VAL 10 H 0.11 0.45 0.01 -0.55 8.24 8.26 1ucvA14 VAL 10 HA 0.43 0.04 0.14 -0.75 4.13 3.99 1ucvA14 VAL 10 HB 0.11 0.05 -0.05 -0.04 2.12 2.19 1ucvA14 VAL 10 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.74 1ucvA14 VAL 10 HG23 0.17 0.04 -0.46 -0.04 0.95 0.66 1ucvA14 GLY 11 H 0.05 -0.03 -0.91 -0.55 8.43 7.00 1ucvA14 GLY 11 HA2 -0.09 0.07 0.54 -0.51 4.01 4.03 1ucvA14 GLY 11 HA3 -0.01 0.09 0.24 -0.51 4.01 3.82 1ucvA14 ASP 12 H 0.04 0.12 0.07 -0.55 8.40 8.08 1ucvA14 ASP 12 HA 0.00 0.08 0.38 -0.75 4.63 4.34 1ucvA14 ASP 12 HB2 0.07 -0.14 0.27 -0.04 2.71 2.86 1ucvA14 ASP 12 HB3 0.07 0.16 -0.01 -0.04 2.70 2.87 1ucvA14 TRP 13 H 0.23 0.25 -0.20 -0.55 7.97 7.70 1ucvA14 TRP 13 HA -0.03 0.13 0.31 -0.75 4.62 4.28 1ucvA14 TRP 13 HB2 -0.05 0.06 -0.03 -0.04 3.23 3.16 1ucvA14 TRP 13 HB3 -0.07 -0.04 -0.06 -0.04 3.23 3.01 1ucvA14 TRP 13 HD1 -0.04 0.02 -0.19 -0.04 7.22 6.97 1ucvA14 TRP 13 HE1 -0.05 0.06 -0.19 -0.04 10.20 9.97 1ucvA14 TRP 13 HE3 -0.19 -0.10 -0.06 -0.04 7.59 7.20 1ucvA14 TRP 13 HZ2 -0.09 0.13 -0.09 -0.04 7.44 7.35 1ucvA14 TRP 13 HZ3 -0.74 -0.02 -0.06 -0.04 7.13 6.26 1ucvA14 TRP 13 HH2 -0.62 -0.01 -0.10 -0.04 7.19 6.42 1ucvA14 LEU 14 H -0.65 0.32 -0.22 -0.55 8.37 7.27 1ucvA14 LEU 14 HA -1.40 0.06 0.22 -0.75 4.35 2.48 1ucvA14 LEU 14 HB2 -0.53 0.16 0.15 -0.04 1.64 1.39 1ucvA14 LEU 14 HB3 -0.52 -0.23 -0.74 -0.04 1.64 0.11 1ucvA14 LEU 14 HG -2.62 0.02 0.03 -0.04 1.64 -0.97 1ucvA14 LEU 14 HD13 -0.47 -0.01 -0.13 -0.04 0.93 0.29 1ucvA14 LEU 14 HD23 -1.10 -0.00 -0.11 -0.04 0.89 -0.37 1ucvA14 ASP 15 H -0.24 0.78 -0.27 -0.55 8.40 8.13 1ucvA14 ASP 15 HA -0.14 -0.25 0.43 -0.75 4.63 3.90 1ucvA14 ASP 15 HB2 -0.09 0.13 0.14 -0.04 2.71 2.85 1ucvA14 ASP 15 HB3 -0.06 0.21 0.13 -0.04 2.70 2.94 1ucvA14 SER 16 H -0.09 0.51 -0.24 -0.55 8.46 8.10 1ucvA14 SER 16 HA -0.02 0.01 0.40 -0.75 4.49 4.13 1ucvA14 SER 16 HB2 0.04 0.03 0.18 -0.04 3.95 4.16 1ucvA14 SER 16 HB3 0.04 0.05 0.11 -0.04 3.93 4.09 1ucvA14 ILE 17 H -0.15 0.34 -0.24 -0.55 8.25 7.64 1ucvA14 ILE 17 HA -0.02 0.17 0.69 -0.75 4.18 4.26 1ucvA14 ILE 17 HB -0.01 -0.04 0.10 -0.04 1.89 1.90 1ucvA14 ILE 17 HG12 -0.34 0.08 0.05 -0.04 1.49 1.25 1ucvA14 ILE 17 HG13 -0.19 -0.10 -0.24 -0.04 1.21 0.64 1ucvA14 ILE 17 HG23 0.07 0.00 -0.10 -0.04 0.93 0.86 1ucvA14 ILE 17 HD13 -0.05 -0.06 -0.35 -0.04 0.88 0.38 1ucvA14 ARG 18 H -0.10 0.58 -0.54 -0.55 8.46 7.84 1ucvA14 ARG 18 HA -0.10 0.02 0.36 -0.75 4.34 3.86 1ucvA14 ARG 18 HB2 -0.05 0.22 -0.22 -0.04 1.90 1.81 1ucvA14 ARG 18 HB3 -0.08 -0.09 0.27 -0.04 1.80 1.85 1ucvA14 ARG 18 HG2 -0.05 0.13 -0.02 -0.04 1.67 1.69 1ucvA14 ARG 18 HG3 -0.04 -0.01 -0.03 -0.04 1.67 1.55 1ucvA14 ARG 18 HD2 -0.07 -0.07 0.07 -0.04 3.22 3.11 1ucvA14 ARG 18 HD3 -0.04 0.01 0.03 -0.04 3.22 3.18 1ucvA14 MET 19 H -0.21 0.65 -0.20 -0.55 8.47 8.17 1ucvA14 MET 19 HA -0.13 0.23 0.85 -0.75 4.52 4.71 1ucvA14 MET 19 HB2 -0.32 0.06 -0.07 -0.04 2.15 1.78 1ucvA14 MET 19 HB3 -0.09 -0.10 0.03 -0.04 2.03 1.83 1ucvA14 MET 19 HG2 -0.08 0.32 -0.42 -0.04 2.63 2.41 1ucvA14 MET 19 HG3 -0.05 -0.10 -0.11 -0.04 2.56 2.26 1ucvA14 MET 19 HE3 -0.17 0.12 0.02 -0.04 2.10 2.02 1ucvA14 GLY 20 H -0.21 0.21 -0.45 -0.55 8.43 7.44 1ucvA14 GLY 20 HA2 -0.22 0.07 0.33 -0.51 4.01 3.68 1ucvA14 GLY 20 HA3 -0.15 0.15 0.25 -0.51 4.01 3.76 1ucvA14 ARG 21 H -0.17 0.11 -0.74 -0.55 8.46 7.10 1ucvA14 ARG 21 HA -0.10 0.08 0.31 -0.75 4.34 3.87 1ucvA14 ARG 21 HB2 -0.23 0.04 0.02 -0.04 1.90 1.69 1ucvA14 ARG 21 HB3 -0.21 0.02 -0.02 -0.04 1.80 1.55 1ucvA14 ARG 21 HG2 -0.48 -0.03 -0.09 -0.04 1.67 1.03 1ucvA14 ARG 21 HG3 -0.96 0.03 -0.36 -0.04 1.67 0.34 1ucvA14 ARG 21 HD2 -0.34 0.05 -0.03 -0.04 3.22 2.86 1ucvA14 ARG 21 HD3 -0.73 -0.01 -0.04 -0.04 3.22 2.40 1ucvA14 TYR 22 H -0.10 0.65 -0.31 -0.55 8.29 7.98 1ucvA14 TYR 22 HA -0.07 0.15 0.56 -0.75 4.56 4.44 1ucvA14 TYR 22 HB2 -0.09 0.16 0.06 -0.04 3.06 3.15 1ucvA14 TYR 22 HB3 -0.17 -0.05 0.04 -0.04 2.98 2.75 1ucvA14 TYR 22 HD2 -0.79 0.05 0.00 -0.04 7.15 6.37 1ucvA14 TYR 22 HE2 -0.24 0.03 -0.05 -0.04 6.85 6.56 1ucvA14 ARG 23 H 0.05 0.42 -0.43 -0.55 8.46 7.95 1ucvA14 ARG 23 HA 0.16 -0.02 0.25 -0.75 4.34 3.98 1ucvA14 ARG 23 HB2 -0.04 0.01 0.12 -0.04 1.90 1.95 1ucvA14 ARG 23 HB3 0.05 0.02 0.10 -0.04 1.80 1.93 1ucvA14 ARG 23 HG2 0.10 0.02 -0.26 -0.04 1.67 1.49 1ucvA14 ARG 23 HG3 0.02 -0.17 -0.46 -0.04 1.67 1.03 1ucvA14 ARG 23 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.10 1ucvA14 ARG 23 HD3 0.04 0.09 -0.08 -0.04 3.22 3.23 1ucvA14 ASP 24 H 0.14 0.23 -0.24 -0.55 8.40 7.99 1ucvA14 ASP 24 HA 0.09 0.00 0.30 -0.75 4.63 4.27 1ucvA14 ASP 24 HB2 0.09 0.08 0.03 -0.04 2.71 2.86 1ucvA14 ASP 24 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.65 1ucvA14 HIS 25 H 0.49 0.37 -0.55 -0.55 8.41 8.17 1ucvA14 HIS 25 HA 0.07 0.05 0.48 -0.75 4.63 4.48 1ucvA14 HIS 25 HB2 0.12 0.01 0.21 -0.04 3.26 3.56 1ucvA14 HIS 25 HB3 -0.01 0.07 0.13 -0.04 3.20 3.35 1ucvA14 HIS 25 HD2 0.06 0.59 0.16 -0.04 6.97 7.74 1ucvA14 HIS 25 HE1 0.08 0.01 -0.00 -0.04 7.75 7.79 1ucvA14 PHE 26 H 0.48 0.31 0.08 -0.55 8.34 8.66 1ucvA14 PHE 26 HA 0.21 -0.03 0.38 -0.75 4.62 4.43 1ucvA14 PHE 26 HB2 0.17 0.08 0.17 -0.04 3.15 3.53 1ucvA14 PHE 26 HB3 0.24 0.07 -0.01 -0.04 3.06 3.32 1ucvA14 PHE 26 HD2 0.04 0.04 -0.07 -0.04 7.28 7.25 1ucvA14 PHE 26 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.21 1ucvA14 PHE 26 HZ 0.15 -0.04 -0.08 -0.04 7.32 7.31 1ucvA14 ALA 27 H 0.28 0.40 -0.31 -0.55 8.40 8.22 1ucvA14 ALA 27 HA 0.17 0.04 0.19 -0.75 4.34 3.98 1ucvA14 ALA 27 HB3 0.11 0.01 0.03 -0.04 1.41 1.51 1ucvA14 ALA 28 H 0.12 0.56 -0.32 -0.55 8.40 8.22 1ucvA14 ALA 28 HA 0.04 0.04 0.59 -0.75 4.34 4.25 1ucvA14 ALA 28 HB3 0.03 0.04 0.16 -0.04 1.41 1.59 1ucvA14 GLY 29 H 0.13 0.41 0.03 -0.55 8.43 8.45 1ucvA14 GLY 29 HA2 0.06 0.07 0.40 -0.51 4.01 4.03 1ucvA14 GLY 29 HA3 0.19 -0.04 0.31 -0.51 4.01 3.96 1ucvA14 GLY 30 H 0.06 0.19 -1.08 -0.55 8.43 7.05 1ucvA14 GLY 30 HA2 -0.06 0.04 0.20 -0.51 4.01 3.68 1ucvA14 GLY 30 HA3 -0.22 0.12 0.69 -0.51 4.01 4.09 1ucvA14 TYR 31 H 0.21 0.63 -0.08 -0.55 8.29 8.50 1ucvA14 TYR 31 HA 0.11 0.07 0.89 -0.75 4.56 4.88 1ucvA14 TYR 31 HB2 0.42 -0.01 0.01 -0.04 3.06 3.44 1ucvA14 TYR 31 HB3 0.27 -0.06 -0.10 -0.04 2.98 3.04 1ucvA14 TYR 31 HD2 0.10 -0.08 -0.28 -0.04 7.15 6.85 1ucvA14 TYR 31 HE2 0.04 0.07 -0.07 -0.04 6.85 6.85 1ucvA14 SER 32 H 0.13 0.13 0.10 -0.55 8.46 8.27 1ucvA14 SER 32 HA 0.15 0.19 0.86 -0.75 4.49 4.94 1ucvA14 SER 32 HB2 0.07 -0.02 0.10 -0.04 3.95 4.05 1ucvA14 SER 32 HB3 0.08 0.11 -0.09 -0.04 3.93 3.99 1ucvA14 SER 33 H 0.13 0.03 0.13 -0.55 8.46 8.21 1ucvA14 SER 33 HA 0.07 0.25 1.00 -0.75 4.49 5.05 1ucvA14 SER 33 HB2 0.03 0.05 0.18 -0.04 3.95 4.17 1ucvA14 SER 33 HB3 0.05 0.10 -0.02 -0.04 3.93 4.01 1ucvA14 LEU 34 H 0.01 0.29 0.19 -0.55 8.37 8.31 1ucvA14 LEU 34 HA -0.16 0.16 0.55 -0.75 4.35 4.14 1ucvA14 LEU 34 HB2 -0.06 -0.00 0.15 -0.04 1.64 1.68 1ucvA14 LEU 34 HB3 -0.19 0.11 -0.06 -0.04 1.64 1.46 1ucvA14 LEU 34 HG -0.01 0.00 -0.13 -0.04 1.64 1.46 1ucvA14 LEU 34 HD13 -0.54 0.03 -0.09 -0.04 0.93 0.28 1ucvA14 LEU 34 HD23 0.14 0.02 -0.46 -0.04 0.89 0.55 1ucvA14 GLY 35 H -0.03 0.09 0.06 -0.55 8.43 8.02 1ucvA14 GLY 35 HA2 -0.05 0.15 0.35 -0.51 4.01 3.95 1ucvA14 GLY 35 HA3 -0.01 0.11 0.30 -0.51 4.01 3.89 1ucvA14 MET 36 H 0.04 -0.00 -0.41 -0.55 8.47 7.55 1ucvA14 MET 36 HA 0.09 0.18 0.49 -0.75 4.52 4.52 1ucvA14 MET 36 HB2 0.22 0.12 0.03 -0.04 2.15 2.47 1ucvA14 MET 36 HB3 0.08 0.03 0.04 -0.04 2.03 2.13 1ucvA14 MET 36 HG2 0.12 -0.19 -0.08 -0.04 2.63 2.43 1ucvA14 MET 36 HG3 0.37 0.11 -0.12 -0.04 2.56 2.88 1ucvA14 MET 36 HE3 0.02 0.02 0.02 -0.04 2.10 2.12 1ucvA14 VAL 37 H 0.01 0.08 -0.48 -0.55 8.24 7.30 1ucvA14 VAL 37 HA -0.06 0.07 0.50 -0.75 4.13 3.89 1ucvA14 VAL 37 HB -0.27 -0.01 0.23 -0.04 2.12 2.03 1ucvA14 VAL 37 HG13 -0.69 -0.01 -0.20 -0.04 0.97 0.03 1ucvA14 VAL 37 HG23 0.03 -0.00 -0.05 -0.04 0.95 0.89 1ucvA14 LEU 38 H -0.14 0.60 -0.11 -0.55 8.37 8.18 1ucvA14 LEU 38 HA -0.20 0.01 0.32 -0.75 4.35 3.72 1ucvA14 LEU 38 HB2 -0.10 0.12 0.08 -0.04 1.64 1.69 1ucvA14 LEU 38 HB3 -0.09 0.02 -0.05 -0.04 1.64 1.48 1ucvA14 LEU 38 HG -0.18 -0.03 -0.19 -0.04 1.64 1.20 1ucvA14 LEU 38 HD13 -0.38 0.04 -0.09 -0.04 0.93 0.45 1ucvA14 LEU 38 HD23 -0.12 -0.00 -0.12 -0.04 0.89 0.60 1ucvA14 ARG 39 H -0.02 0.10 -0.65 -0.55 8.46 7.34 1ucvA14 ARG 39 HA -0.01 0.12 0.61 -0.75 4.34 4.31 1ucvA14 ARG 39 HB2 0.07 0.06 -0.03 -0.04 1.90 1.96 1ucvA14 ARG 39 HB3 0.03 -0.03 0.08 -0.04 1.80 1.83 1ucvA14 ARG 39 HG2 0.00 0.03 0.04 -0.04 1.67 1.70 1ucvA14 ARG 39 HG3 0.03 -0.05 0.04 -0.04 1.67 1.65 1ucvA14 ARG 39 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.11 1ucvA14 ARG 39 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1ucvA14 MET 40 H -0.03 0.13 -0.43 -0.55 8.47 7.58 1ucvA14 MET 40 HA -0.01 0.02 0.38 -0.75 4.52 4.16 1ucvA14 MET 40 HB2 -0.09 0.29 0.14 -0.04 2.15 2.45 1ucvA14 MET 40 HB3 -0.14 -0.22 0.13 -0.04 2.03 1.76 1ucvA14 MET 40 HG2 -0.58 -0.01 0.03 -0.04 2.63 2.03 1ucvA14 MET 40 HG3 -0.26 0.26 0.16 -0.04 2.56 2.67 1ucvA14 MET 40 HE3 -0.41 -0.02 -0.11 -0.04 2.10 1.52 1ucvA14 ASN 41 H -0.04 0.10 0.24 -0.55 8.53 8.28 1ucvA14 ASN 41 HA 0.00 0.19 0.49 -0.75 4.76 4.69 1ucvA14 ASN 41 HB2 0.00 -0.06 -0.04 -0.04 2.88 2.74 1ucvA14 ASN 41 HB3 -0.00 -0.10 0.15 -0.04 2.79 2.79 1ucvA14 ASN 41 HD21 0.01 -0.16 -0.12 -0.04 7.03 6.71 1ucvA14 ASN 41 HD22 0.00 0.10 -0.05 -0.04 7.74 7.75 1ucvA14 ALA 42 H 0.00 0.28 0.15 -0.55 8.40 8.29 1ucvA14 ALA 42 HA -0.01 0.05 0.38 -0.75 4.34 4.00 1ucvA14 ALA 42 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 1ucvA14 GLN 43 H -0.01 0.08 -0.33 -0.55 8.47 7.66 1ucvA14 GLN 43 HA -0.01 0.08 0.35 -0.75 4.36 4.03 1ucvA14 GLN 43 HB2 0.00 -0.04 0.04 -0.04 2.15 2.10 1ucvA14 GLN 43 HB3 0.00 0.08 -0.04 -0.04 2.02 2.02 1ucvA14 GLN 43 HG2 -0.00 -0.07 0.03 -0.04 2.40 2.32 1ucvA14 GLN 43 HG3 0.00 0.05 0.01 -0.04 2.39 2.41 1ucvA14 GLN 43 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 1ucvA14 GLN 43 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 1ucvA14 ASP 44 H -0.02 0.18 -0.14 -0.55 8.40 7.88 1ucvA14 ASP 44 HA 0.01 0.14 0.57 -0.75 4.63 4.60 1ucvA14 ASP 44 HB2 -0.08 -0.24 0.25 -0.04 2.71 2.61 1ucvA14 ASP 44 HB3 -0.04 0.07 0.04 -0.04 2.70 2.73 1ucvA14 VAL 45 H -0.08 0.55 0.05 -0.55 8.24 8.22 1ucvA14 VAL 45 HA -0.35 0.01 0.33 -0.75 4.13 3.37 1ucvA14 VAL 45 HB -0.04 -0.01 0.04 -0.04 2.12 2.07 1ucvA14 VAL 45 HG13 -0.08 0.00 -0.10 -0.04 0.97 0.75 1ucvA14 VAL 45 HG23 0.09 -0.02 -0.12 -0.04 0.95 0.87 1ucvA14 ARG 46 H -0.07 0.66 -0.10 -0.55 8.46 8.40 1ucvA14 ARG 46 HA -0.09 0.10 0.23 -0.75 4.34 3.83 1ucvA14 ARG 46 HB2 -0.04 0.19 0.12 -0.04 1.90 2.13 1ucvA14 ARG 46 HB3 -0.04 0.06 -0.02 -0.04 1.80 1.77 1ucvA14 ARG 46 HG2 -0.04 -0.03 -0.00 -0.04 1.67 1.55 1ucvA14 ARG 46 HG3 -0.03 -0.04 -0.03 -0.04 1.67 1.53 1ucvA14 ARG 46 HD2 -0.04 -0.03 -0.17 -0.04 3.22 2.95 1ucvA14 ARG 46 HD3 -0.03 -0.04 -0.08 -0.04 3.22 3.03 1ucvA14 ALA 47 H -0.05 0.31 -0.44 -0.55 8.40 7.66 1ucvA14 ALA 47 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 1ucvA14 ALA 47 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1ucvA14 LEU 48 H -0.14 0.46 -0.27 -0.55 8.37 7.88 1ucvA14 LEU 48 HA -0.02 0.03 0.35 -0.75 4.35 3.95 1ucvA14 LEU 48 HB2 -0.33 0.09 0.13 -0.04 1.64 1.49 1ucvA14 LEU 48 HB3 -0.17 -0.15 0.02 -0.04 1.64 1.30 1ucvA14 LEU 48 HG -0.43 0.13 0.07 -0.04 1.64 1.37 1ucvA14 LEU 48 HD13 -1.78 -0.05 -0.02 -0.04 0.93 -0.96 1ucvA14 LEU 48 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.67 1ucvA14 GLY 49 H -0.09 0.52 -0.46 -0.55 8.43 7.86 1ucvA14 GLY 49 HA2 0.00 0.06 0.28 -0.51 4.01 3.84 1ucvA14 GLY 49 HA3 0.09 0.15 0.88 -0.51 4.01 4.62 1ucvA14 ILE 50 H -0.29 0.17 -0.18 -0.55 8.25 7.40 1ucvA14 ILE 50 HA -0.42 -0.02 0.49 -0.75 4.18 3.48 1ucvA14 ILE 50 HB -0.34 0.01 0.06 -0.04 1.89 1.58 1ucvA14 ILE 50 HG12 -1.22 -0.03 -0.04 -0.04 1.49 0.16 1ucvA14 ILE 50 HG13 -1.45 0.04 -0.07 -0.04 1.21 -0.32 1ucvA14 ILE 50 HG23 -0.51 -0.03 -0.12 -0.04 0.93 0.23 1ucvA14 ILE 50 HD13 -0.35 0.04 -0.08 -0.04 0.88 0.44 1ucvA14 THR 51 H -0.10 0.13 0.34 -0.55 8.28 8.10 1ucvA14 THR 51 HA -0.07 0.21 0.87 -0.75 4.39 4.65 1ucvA14 THR 51 HB -0.04 -0.03 0.04 -0.04 4.32 4.24 1ucvA14 THR 51 HG23 -0.04 0.02 -0.22 -0.04 1.22 0.94 1ucvA14 LEU 52 H -0.07 0.02 0.18 -0.55 8.37 7.95 1ucvA14 LEU 52 HA -0.10 0.09 0.44 -0.75 4.35 4.03 1ucvA14 LEU 52 HB2 -0.24 -0.00 0.21 -0.04 1.64 1.56 1ucvA14 LEU 52 HB3 -0.49 -0.08 0.05 -0.04 1.64 1.08 1ucvA14 LEU 52 HG -0.08 0.04 0.11 -0.04 1.64 1.67 1ucvA14 LEU 52 HD13 -0.03 0.03 0.06 -0.04 0.93 0.94 1ucvA14 LEU 52 HD23 -0.13 0.01 0.05 -0.04 0.89 0.78 1ucvA14 MET 53 H -0.07 0.22 0.27 -0.55 8.47 8.35 1ucvA14 MET 53 HA -0.03 0.09 0.34 -0.75 4.52 4.16 1ucvA14 MET 53 HB2 -0.04 -0.05 0.16 -0.04 2.15 2.19 1ucvA14 MET 53 HB3 -0.02 0.06 -0.01 -0.04 2.03 2.01 1ucvA14 MET 53 HG2 -0.02 0.04 0.05 -0.04 2.63 2.66 1ucvA14 MET 53 HG3 -0.02 0.02 0.08 -0.04 2.56 2.60 1ucvA14 MET 53 HE3 -0.03 0.01 0.08 -0.04 2.10 2.11 1ucvA14 GLY 54 H -0.10 0.07 -0.25 -0.55 8.43 7.60 1ucvA14 GLY 54 HA2 0.01 0.09 0.33 -0.51 4.01 3.93 1ucvA14 GLY 54 HA3 -0.05 0.04 0.25 -0.51 4.01 3.74 1ucvA14 HIS 55 H -0.12 0.31 -0.42 -0.55 8.41 7.64 1ucvA14 HIS 55 HA 0.04 0.20 0.77 -0.75 4.63 4.88 1ucvA14 HIS 55 HB2 -0.03 -0.06 0.10 -0.04 3.26 3.23 1ucvA14 HIS 55 HB3 0.11 -0.01 -0.00 -0.04 3.20 3.26 1ucvA14 HIS 55 HD2 0.05 0.09 -0.37 -0.04 6.97 6.69 1ucvA14 HIS 55 HE1 0.09 0.03 0.00 -0.04 7.75 7.83 1ucvA14 GLN 56 H 0.02 0.53 -0.09 -0.55 8.47 8.39 1ucvA14 GLN 56 HA -0.01 -0.03 0.20 -0.75 4.36 3.76 1ucvA14 GLN 56 HB2 -0.03 0.06 -0.31 -0.04 2.15 1.83 1ucvA14 GLN 56 HB3 -0.01 -0.02 -0.15 -0.04 2.02 1.79 1ucvA14 GLN 56 HG2 -0.07 0.01 -0.09 -0.04 2.40 2.20 1ucvA14 GLN 56 HG3 -0.08 -0.29 -0.73 -0.04 2.39 1.24 1ucvA14 GLN 56 HE21 -0.08 0.46 0.18 -0.04 6.97 7.50 1ucvA14 GLN 56 HE22 -0.04 -0.07 0.07 -0.04 7.69 7.60 1ucvA14 LYS 57 H 0.03 0.48 -0.62 -0.55 8.42 7.75 1ucvA14 LYS 57 HA 0.03 -0.04 0.38 -0.75 4.32 3.94 1ucvA14 LYS 57 HB2 0.03 0.20 0.02 -0.04 1.87 2.08 1ucvA14 LYS 57 HB3 0.03 -0.01 -0.07 -0.04 1.79 1.70 1ucvA14 LYS 57 HG2 0.02 -0.07 0.00 -0.04 1.46 1.36 1ucvA14 LYS 57 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 1ucvA14 LYS 57 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1ucvA14 LYS 57 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 1ucvA14 LYS 57 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 1ucvA14 LYS 57 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1ucvA14 LYS 58 H 0.07 0.32 -0.13 -0.55 8.42 8.13 1ucvA14 LYS 58 HA 0.06 0.03 0.35 -0.75 4.32 4.01 1ucvA14 LYS 58 HB2 0.07 0.10 0.28 -0.04 1.87 2.27 1ucvA14 LYS 58 HB3 0.02 -0.05 -0.01 -0.04 1.79 1.72 1ucvA14 LYS 58 HG2 0.02 0.16 0.10 -0.04 1.46 1.71 1ucvA14 LYS 58 HG3 0.04 -0.06 0.07 -0.04 1.46 1.47 1ucvA14 LYS 58 HD2 0.07 0.23 0.23 -0.04 1.69 2.19 1ucvA14 LYS 58 HD3 0.06 -0.02 0.11 -0.04 1.68 1.78 1ucvA14 LYS 58 HE2 0.04 -0.02 0.01 -0.04 2.99 2.97 1ucvA14 LYS 58 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1ucvA14 ILE 59 H 0.07 0.35 -0.12 -0.55 8.25 8.01 1ucvA14 ILE 59 HA 0.16 0.00 0.26 -0.75 4.18 3.86 1ucvA14 ILE 59 HB 0.13 -0.00 0.03 -0.04 1.89 2.01 1ucvA14 ILE 59 HG12 -0.08 -0.04 -0.05 -0.04 1.49 1.28 1ucvA14 ILE 59 HG13 0.03 0.07 -0.05 -0.04 1.21 1.22 1ucvA14 ILE 59 HG23 0.49 -0.01 -0.15 -0.04 0.93 1.21 1ucvA14 ILE 59 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.77 1ucvA14 LEU 60 H 0.12 0.43 -0.09 -0.55 8.37 8.28 1ucvA14 LEU 60 HA 0.12 -0.02 0.36 -0.75 4.35 4.06 1ucvA14 LEU 60 HB2 0.06 0.34 0.20 -0.04 1.64 2.20 1ucvA14 LEU 60 HB3 0.05 -0.02 -0.00 -0.04 1.64 1.62 1ucvA14 LEU 60 HG 0.03 -0.04 0.03 -0.04 1.64 1.62 1ucvA14 LEU 60 HD13 0.04 -0.07 -0.05 -0.04 0.93 0.81 1ucvA14 LEU 60 HD23 0.07 -0.03 0.01 -0.04 0.89 0.90 1ucvA14 GLY 61 H 0.08 0.58 -0.05 -0.55 8.43 8.49 1ucvA14 GLY 61 HA2 0.04 -0.08 0.37 -0.51 4.01 3.83 1ucvA14 GLY 61 HA3 0.06 0.14 0.35 -0.51 4.01 4.05 1ucvA14 SER 62 H 0.16 0.58 -0.54 -0.55 8.46 8.11 1ucvA14 SER 62 HA 0.13 0.02 0.52 -0.75 4.49 4.41 1ucvA14 SER 62 HB2 0.60 0.12 0.11 -0.04 3.95 4.73 1ucvA14 SER 62 HB3 0.53 -0.14 -0.01 -0.04 3.93 4.27 1ucvA14 ILE 63 H 0.13 0.56 0.01 -0.55 8.25 8.40 1ucvA14 ILE 63 HA -0.31 -0.02 0.52 -0.75 4.18 3.61 1ucvA14 ILE 63 HB -0.01 0.06 0.20 -0.04 1.89 2.10 1ucvA14 ILE 63 HG12 -0.72 -0.11 -0.12 -0.04 1.49 0.49 1ucvA14 ILE 63 HG13 0.22 0.21 -0.02 -0.04 1.21 1.57 1ucvA14 ILE 63 HG23 -0.16 0.04 -0.12 -0.04 0.93 0.64 1ucvA14 ILE 63 HD13 0.14 -0.02 -0.18 -0.04 0.88 0.78 1ucvA14 GLN 64 H -0.00 0.65 0.10 -0.55 8.47 8.68 1ucvA14 GLN 64 HA -0.03 0.06 0.34 -0.75 4.36 3.98 1ucvA14 GLN 64 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.17 1ucvA14 GLN 64 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1ucvA14 GLN 64 HG2 0.01 0.27 0.02 -0.04 2.40 2.67 1ucvA14 GLN 64 HG3 -0.00 -0.01 -0.42 -0.04 2.39 1.92 1ucvA14 GLN 64 HE21 0.02 0.16 0.08 -0.04 6.97 7.19 1ucvA14 GLN 64 HE22 0.01 -0.05 0.00 -0.04 7.69 7.62 1ucvA14 THR 65 H -0.01 0.21 -0.85 -0.55 8.28 7.07 1ucvA14 THR 65 HA -0.02 0.08 0.66 -0.75 4.39 4.36 1ucvA14 THR 65 HB 0.01 0.04 0.05 -0.04 4.32 4.37 1ucvA14 THR 65 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 1ucvA14 MET 66 H -0.09 0.37 0.02 -0.55 8.47 8.23 1ucvA14 MET 66 HA -0.09 -0.01 0.44 -0.75 4.52 4.10 1ucvA14 MET 66 HB2 -0.31 0.07 0.31 -0.04 2.15 2.18 1ucvA14 MET 66 HB3 -0.29 -0.11 -0.00 -0.04 2.03 1.59 1ucvA14 MET 66 HG2 -0.14 -0.06 0.06 -0.04 2.63 2.45 1ucvA14 MET 66 HG3 -0.19 0.33 0.08 -0.04 2.56 2.75 1ucvA14 MET 66 HE3 -1.95 -0.00 -0.16 -0.04 2.10 -0.05 1ucvA14 ARG 67 H -0.10 0.64 -0.20 -0.55 8.46 8.24 1ucvA14 ARG 67 HA -0.08 0.05 0.58 -0.75 4.34 4.14 1ucvA14 ARG 67 HB2 -0.05 -0.03 -0.01 -0.04 1.90 1.77 1ucvA14 ARG 67 HB3 -0.10 -0.05 0.06 -0.04 1.80 1.67 1ucvA14 ARG 67 HG2 -0.08 0.07 -0.12 -0.04 1.67 1.50 1ucvA14 ARG 67 HG3 -0.05 0.08 0.01 -0.04 1.67 1.66 1ucvA14 ARG 67 HD2 -0.04 -0.07 -0.05 -0.04 3.22 3.02 1ucvA14 ARG 67 HD3 -0.04 0.21 0.03 -0.04 3.22 3.38 1ucvA14 ALA 68 H -0.05 0.25 -0.31 -0.55 8.40 7.75 1ucvA14 ALA 68 HA -0.02 0.03 0.37 -0.75 4.34 3.96 1ucvA14 ALA 68 HB3 -0.02 0.09 0.17 -0.04 1.41 1.61 1ucvA14 GLN 69 H -0.04 0.34 -0.47 -0.55 8.47 7.76 1ucvA14 GLN 69 HA -0.02 -0.04 0.33 -0.75 4.36 3.88 1ucvA14 GLN 69 HB2 -0.02 -0.05 0.06 -0.04 2.15 2.10 1ucvA14 GLN 69 HB3 -0.03 0.05 0.10 -0.04 2.02 2.09 1ucvA14 GLN 69 HG2 -0.05 0.31 0.07 -0.04 2.40 2.70 1ucvA14 GLN 69 HG3 -0.03 0.05 -0.31 -0.04 2.39 2.06 1ucvA14 GLN 69 HE21 -0.06 0.11 0.06 -0.04 6.97 7.03 1ucvA14 GLN 69 HE22 -0.04 -0.11 0.01 -0.04 7.69 7.50 1ucvA14 LEU 70 H -0.03 0.42 -0.38 -0.55 8.37 7.83 1ucvA14 LEU 70 HA -0.02 -0.02 0.37 -0.75 4.35 3.93 1ucvA14 LEU 70 HB2 -0.03 0.23 0.19 -0.04 1.64 1.99 1ucvA14 LEU 70 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1ucvA14 LEU 70 HG -0.04 -0.04 0.08 -0.04 1.64 1.60 1ucvA14 LEU 70 HD13 -0.04 -0.03 0.06 -0.04 0.93 0.88 1ucvA14 LEU 70 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1ucvA14 THR 71 H -0.02 0.21 -0.06 -0.55 8.28 7.86 1ucvA14 THR 71 HA -0.01 -0.00 0.49 -0.75 4.39 4.11 1ucvA14 THR 71 HB -0.01 0.01 0.04 -0.04 4.32 4.32 1ucvA14 THR 71 HG23 -0.01 -0.04 0.01 -0.04 1.22 1.14 1ucvA14 SER 72 H -0.01 0.54 -0.14 -0.55 8.46 8.30 1ucvA14 SER 72 HA -0.01 -0.08 0.28 -0.75 4.49 3.93 1ucvA14 SER 72 HB2 -0.01 0.25 0.02 -0.04 3.95 4.17 1ucvA14 SER 72 HB3 -0.01 -0.26 0.20 -0.04 3.93 3.82 1ucvA14 THR 73 H -0.01 0.09 0.15 -0.55 8.28 7.96 1ucvA14 THR 73 HA -0.00 0.02 0.31 -0.75 4.39 3.96 1ucvA14 THR 73 HB -0.00 0.19 0.01 -0.04 4.32 4.47 1ucvA14 THR 73 HG23 -0.00 -0.01 0.07 -0.04 1.22 1.24 1ucvA14 GLN 74 H -0.01 -0.09 -0.30 -0.55 8.47 7.53 1ucvA14 GLN 74 HA -0.00 0.19 0.67 -0.75 4.36 4.47 1ucvA14 GLN 74 HB2 -0.01 0.07 -0.09 -0.04 2.15 2.08 1ucvA14 GLN 74 HB3 -0.01 -0.14 0.06 -0.04 2.02 1.89 1ucvA14 GLN 74 HG2 -0.00 0.04 -0.00 -0.04 2.40 2.39 1ucvA14 GLN 74 HG3 -0.01 -0.03 -0.03 -0.04 2.39 2.28 1ucvA14 GLN 74 HE21 -0.00 0.04 -0.08 -0.04 6.97 6.89 1ucvA14 GLN 74 HE22 -0.00 -0.06 -0.16 -0.04 7.69 7.42 1ucvA14 GLY 75 H -0.00 -0.04 0.04 -0.55 8.43 7.89 1ucvA14 GLY 75 HA2 -0.00 0.14 0.58 -0.51 4.01 4.22 1ucvA14 GLY 75 HA3 -0.00 -0.03 0.32 -0.51 4.01 3.79 1ucvA14 SER 76 H 0.00 0.03 0.07 -0.55 8.46 8.01 1ucvA14 SER 76 HA -0.00 0.07 0.27 -0.75 4.49 4.08 1ucvA14 SER 76 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 1ucvA14 SER 76 HB3 0.00 0.02 0.03 -0.04 3.93 3.93 1ucvA14 GLY 77 H -0.00 0.05 0.09 -0.55 8.43 8.02 1ucvA14 GLY 77 HA2 -0.00 0.11 0.39 -0.51 4.01 3.99 1ucvA14 GLY 77 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 1ucvA14 PRO 78 HA -0.00 0.03 0.31 -0.51 4.44 4.27 1ucvA14 PRO 78 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 1ucvA14 PRO 78 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.10 1ucvA14 PRO 78 HG2 -0.00 -0.03 0.11 -0.04 2.03 2.07 1ucvA14 PRO 78 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 1ucvA14 PRO 78 HD2 -0.00 0.03 0.20 -0.04 3.68 3.87 1ucvA14 PRO 78 HD3 -0.00 0.38 0.13 -0.04 3.65 4.12 1ucvA14 SER 79 H -0.00 0.05 -0.87 -0.55 8.46 7.09 1ucvA14 SER 79 HA -0.00 0.09 0.66 -0.75 4.49 4.49 1ucvA14 SER 79 HB2 -0.00 0.08 -0.13 -0.04 3.95 3.86 1ucvA14 SER 79 HB3 -0.00 -0.06 -0.09 -0.04 3.93 3.74 1ucvA14 SER 80 H -0.00 0.14 0.11 -0.55 8.46 8.16 1ucvA14 SER 80 HA -0.00 0.12 0.72 -0.75 4.49 4.57 1ucvA14 SER 80 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 1ucvA14 SER 80 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 1ucvA14 GLY 81 H -0.00 0.17 0.08 -0.55 8.43 8.13 1ucvA14 GLY 81 HA2 -0.00 0.25 0.67 -0.51 4.01 4.42 1ucvA14 GLY 81 HA3 -0.00 0.06 0.17 -0.51 4.01 3.72