============================================================================= 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 4.703 -0.755 2.755 -99.200 -91.000 TRP6 13 1.020 3.610 -2.449 1.529 -99.200 -91.000 TYR 22 0.840 5.411 -12.412 5.145 -99.200 -91.000 HIS 25 0.900 5.359 -14.307 0.553 -99.200 -91.000 PHE 26 1.000 1.839 -7.320 -0.634 -99.200 -91.000 TYR 31 0.840 -2.056 -6.880 -5.427 -99.200 -91.000 HIS 55 0.900 5.053 -12.162 10.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ucvA7 GLY 1 HA2 0.00 -0.00 0.13 -0.51 4.01 3.63 1ucvA7 GLY 1 HA3 0.00 -0.12 0.22 -0.51 4.01 3.60 1ucvA7 SER 2 H 0.00 0.10 0.07 -0.55 8.46 8.09 1ucvA7 SER 2 HA 0.00 -0.05 0.29 -0.75 4.49 3.98 1ucvA7 SER 2 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 1ucvA7 SER 2 HB3 0.00 -0.01 -0.11 -0.04 3.93 3.77 1ucvA7 SER 3 H 0.00 0.01 -0.29 -0.55 8.46 7.63 1ucvA7 SER 3 HA 0.00 0.14 0.28 -0.75 4.49 4.16 1ucvA7 SER 3 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 1ucvA7 SER 3 HB3 0.00 -0.08 0.04 -0.04 3.93 3.85 1ucvA7 GLY 4 H 0.00 -0.02 -0.37 -0.55 8.43 7.49 1ucvA7 GLY 4 HA2 0.00 0.21 0.57 -0.51 4.01 4.29 1ucvA7 GLY 4 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 1ucvA7 SER 5 H 0.00 0.32 -0.04 -0.55 8.46 8.20 1ucvA7 SER 5 HA -0.00 0.17 0.96 -0.75 4.49 4.87 1ucvA7 SER 5 HB2 0.00 0.07 0.05 -0.04 3.95 4.04 1ucvA7 SER 5 HB3 0.00 -0.09 -0.03 -0.04 3.93 3.77 1ucvA7 SER 6 H -0.00 0.18 0.18 -0.55 8.46 8.27 1ucvA7 SER 6 HA 0.00 0.21 0.87 -0.75 4.49 4.82 1ucvA7 SER 6 HB2 -0.01 -0.14 0.10 -0.04 3.95 3.87 1ucvA7 SER 6 HB3 -0.01 0.09 -0.10 -0.04 3.93 3.87 1ucvA7 GLY 7 H 0.00 0.05 0.11 -0.55 8.43 8.04 1ucvA7 GLY 7 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 1ucvA7 GLY 7 HA3 0.01 0.27 1.00 -0.51 4.01 4.78 1ucvA7 LEU 8 H 0.02 0.02 0.18 -0.55 8.37 8.05 1ucvA7 LEU 8 HA 0.03 0.31 0.90 -0.75 4.35 4.84 1ucvA7 LEU 8 HB2 0.06 -0.11 0.20 -0.04 1.64 1.75 1ucvA7 LEU 8 HB3 0.04 0.11 0.01 -0.04 1.64 1.77 1ucvA7 LEU 8 HG 0.04 -0.07 0.04 -0.04 1.64 1.60 1ucvA7 LEU 8 HD13 0.17 -0.04 -0.37 -0.04 0.93 0.65 1ucvA7 LEU 8 HD23 0.10 0.04 -0.04 -0.04 0.89 0.94 1ucvA7 THR 9 H 0.06 0.14 0.22 -0.55 8.28 8.15 1ucvA7 THR 9 HA 0.07 0.29 0.98 -0.75 4.39 4.98 1ucvA7 THR 9 HB 0.04 0.15 0.08 -0.04 4.32 4.55 1ucvA7 THR 9 HG23 0.04 -0.04 0.11 -0.04 1.22 1.29 1ucvA7 VAL 10 H 0.12 0.48 0.02 -0.55 8.24 8.32 1ucvA7 VAL 10 HA 0.44 0.03 0.15 -0.75 4.13 3.99 1ucvA7 VAL 10 HB 0.11 0.05 -0.04 -0.04 2.12 2.20 1ucvA7 VAL 10 HG13 -0.12 0.00 -0.10 -0.04 0.97 0.71 1ucvA7 VAL 10 HG23 0.19 0.03 -0.49 -0.04 0.95 0.64 1ucvA7 GLY 11 H 0.05 -0.02 -0.90 -0.55 8.43 7.01 1ucvA7 GLY 11 HA2 -0.10 0.07 0.53 -0.51 4.01 4.00 1ucvA7 GLY 11 HA3 -0.02 0.08 0.24 -0.51 4.01 3.81 1ucvA7 ASP 12 H 0.04 0.11 0.07 -0.55 8.40 8.07 1ucvA7 ASP 12 HA 0.00 0.09 0.38 -0.75 4.63 4.35 1ucvA7 ASP 12 HB2 0.07 -0.13 0.28 -0.04 2.71 2.88 1ucvA7 ASP 12 HB3 0.07 0.09 0.01 -0.04 2.70 2.82 1ucvA7 TRP 13 H 0.23 0.24 -0.19 -0.55 7.97 7.70 1ucvA7 TRP 13 HA -0.03 0.10 0.33 -0.75 4.62 4.27 1ucvA7 TRP 13 HB2 -0.05 0.04 -0.01 -0.04 3.23 3.17 1ucvA7 TRP 13 HB3 -0.07 -0.03 -0.05 -0.04 3.23 3.04 1ucvA7 TRP 13 HD1 -0.04 0.01 -0.19 -0.04 7.22 6.96 1ucvA7 TRP 13 HE1 -0.05 0.05 -0.17 -0.04 10.20 9.99 1ucvA7 TRP 13 HE3 -0.18 -0.11 -0.06 -0.04 7.59 7.20 1ucvA7 TRP 13 HZ2 -0.10 0.07 -0.06 -0.04 7.44 7.31 1ucvA7 TRP 13 HZ3 -0.69 -0.01 -0.06 -0.04 7.13 6.32 1ucvA7 TRP 13 HH2 -0.58 0.00 -0.09 -0.04 7.19 6.48 1ucvA7 LEU 14 H -0.72 0.32 -0.20 -0.55 8.37 7.22 1ucvA7 LEU 14 HA -1.42 0.04 0.22 -0.75 4.35 2.44 1ucvA7 LEU 14 HB2 -0.56 0.17 0.15 -0.04 1.64 1.37 1ucvA7 LEU 14 HB3 -0.54 -0.19 -0.67 -0.04 1.64 0.20 1ucvA7 LEU 14 HG -2.62 0.03 0.04 -0.04 1.64 -0.96 1ucvA7 LEU 14 HD13 -0.52 -0.02 -0.12 -0.04 0.93 0.23 1ucvA7 LEU 14 HD23 -1.12 -0.00 -0.10 -0.04 0.89 -0.37 1ucvA7 ASP 15 H -0.24 0.75 -0.33 -0.55 8.40 8.02 1ucvA7 ASP 15 HA -0.15 -0.26 0.42 -0.75 4.63 3.90 1ucvA7 ASP 15 HB2 -0.09 0.14 0.14 -0.04 2.71 2.86 1ucvA7 ASP 15 HB3 -0.06 0.19 0.14 -0.04 2.70 2.93 1ucvA7 SER 16 H -0.09 0.53 -0.13 -0.55 8.46 8.23 1ucvA7 SER 16 HA -0.02 0.01 0.42 -0.75 4.49 4.15 1ucvA7 SER 16 HB2 0.05 0.18 0.20 -0.04 3.95 4.35 1ucvA7 SER 16 HB3 0.04 -0.03 0.03 -0.04 3.93 3.93 1ucvA7 ILE 17 H -0.13 0.31 -0.19 -0.55 8.25 7.68 1ucvA7 ILE 17 HA -0.02 0.14 0.56 -0.75 4.18 4.11 1ucvA7 ILE 17 HB -0.01 -0.04 0.10 -0.04 1.89 1.91 1ucvA7 ILE 17 HG12 -0.34 0.04 0.00 -0.04 1.49 1.16 1ucvA7 ILE 17 HG13 -0.23 -0.03 -0.12 -0.04 1.21 0.79 1ucvA7 ILE 17 HG23 0.10 0.00 -0.06 -0.04 0.93 0.93 1ucvA7 ILE 17 HD13 -0.08 -0.04 -0.19 -0.04 0.88 0.53 1ucvA7 ARG 18 H -0.10 0.53 -0.78 -0.55 8.46 7.56 1ucvA7 ARG 18 HA -0.10 0.04 0.37 -0.75 4.34 3.89 1ucvA7 ARG 18 HB2 -0.06 0.21 0.06 -0.04 1.90 2.07 1ucvA7 ARG 18 HB3 -0.08 -0.10 0.23 -0.04 1.80 1.81 1ucvA7 ARG 18 HG2 -0.05 0.05 0.04 -0.04 1.67 1.67 1ucvA7 ARG 18 HG3 -0.04 0.06 -0.22 -0.04 1.67 1.44 1ucvA7 ARG 18 HD2 -0.04 -0.05 0.03 -0.04 3.22 3.12 1ucvA7 ARG 18 HD3 -0.02 0.00 0.01 -0.04 3.22 3.16 1ucvA7 MET 19 H -0.20 0.71 -0.18 -0.55 8.47 8.25 1ucvA7 MET 19 HA -0.15 0.22 0.85 -0.75 4.52 4.70 1ucvA7 MET 19 HB2 -0.30 0.05 -0.06 -0.04 2.15 1.81 1ucvA7 MET 19 HB3 -0.06 -0.11 0.06 -0.04 2.03 1.88 1ucvA7 MET 19 HG2 -0.08 0.35 -0.41 -0.04 2.63 2.45 1ucvA7 MET 19 HG3 -0.04 -0.11 -0.08 -0.04 2.56 2.29 1ucvA7 MET 19 HE3 -0.20 0.12 0.00 -0.04 2.10 1.98 1ucvA7 GLY 20 H -0.20 0.25 -0.38 -0.55 8.43 7.56 1ucvA7 GLY 20 HA2 -0.23 0.05 0.30 -0.51 4.01 3.62 1ucvA7 GLY 20 HA3 -0.15 0.15 0.23 -0.51 4.01 3.72 1ucvA7 ARG 21 H -0.18 0.11 -0.82 -0.55 8.46 7.02 1ucvA7 ARG 21 HA -0.10 0.09 0.34 -0.75 4.34 3.91 1ucvA7 ARG 21 HB2 -0.21 0.04 0.04 -0.04 1.90 1.72 1ucvA7 ARG 21 HB3 -0.21 0.03 -0.02 -0.04 1.80 1.56 1ucvA7 ARG 21 HG2 -0.52 -0.02 -0.08 -0.04 1.67 1.01 1ucvA7 ARG 21 HG3 -0.91 0.02 -0.42 -0.04 1.67 0.33 1ucvA7 ARG 21 HD2 -0.69 -0.02 -0.05 -0.04 3.22 2.42 1ucvA7 ARG 21 HD3 -0.34 0.00 -0.05 -0.04 3.22 2.79 1ucvA7 TYR 22 H -0.09 0.67 -0.29 -0.55 8.29 8.02 1ucvA7 TYR 22 HA -0.10 0.17 0.61 -0.75 4.56 4.49 1ucvA7 TYR 22 HB2 -0.11 0.17 0.07 -0.04 3.06 3.14 1ucvA7 TYR 22 HB3 -0.16 -0.05 0.04 -0.04 2.98 2.77 1ucvA7 TYR 22 HD2 -0.82 0.05 0.00 -0.04 7.15 6.34 1ucvA7 TYR 22 HE2 -0.19 0.03 -0.05 -0.04 6.85 6.61 1ucvA7 ARG 23 H 0.04 0.35 -0.42 -0.55 8.46 7.88 1ucvA7 ARG 23 HA 0.12 -0.00 0.26 -0.75 4.34 3.97 1ucvA7 ARG 23 HB2 -0.06 -0.04 0.03 -0.04 1.90 1.78 1ucvA7 ARG 23 HB3 0.02 0.25 0.15 -0.04 1.80 2.18 1ucvA7 ARG 23 HG2 0.02 -0.05 -0.08 -0.04 1.67 1.52 1ucvA7 ARG 23 HG3 0.07 0.07 -0.38 -0.04 1.67 1.39 1ucvA7 ARG 23 HD2 0.12 0.02 -0.07 -0.04 3.22 3.24 1ucvA7 ARG 23 HD3 0.03 -0.23 -0.40 -0.04 3.22 2.57 1ucvA7 ASP 24 H 0.14 0.23 -0.27 -0.55 8.40 7.96 1ucvA7 ASP 24 HA 0.09 0.01 0.28 -0.75 4.63 4.26 1ucvA7 ASP 24 HB2 0.09 0.08 0.01 -0.04 2.71 2.85 1ucvA7 ASP 24 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.65 1ucvA7 HIS 25 H 0.50 0.36 -0.65 -0.55 8.41 8.09 1ucvA7 HIS 25 HA 0.08 0.08 0.51 -0.75 4.63 4.54 1ucvA7 HIS 25 HB2 0.16 0.00 0.21 -0.04 3.26 3.60 1ucvA7 HIS 25 HB3 0.01 0.13 0.15 -0.04 3.20 3.45 1ucvA7 HIS 25 HD2 0.17 -0.11 0.02 -0.04 6.97 7.00 1ucvA7 HIS 25 HE1 0.20 -0.03 0.00 -0.04 7.75 7.88 1ucvA7 PHE 26 H 0.52 0.31 0.10 -0.55 8.34 8.71 1ucvA7 PHE 26 HA 0.22 -0.02 0.38 -0.75 4.62 4.45 1ucvA7 PHE 26 HB2 0.16 0.05 0.18 -0.04 3.15 3.50 1ucvA7 PHE 26 HB3 0.24 0.20 0.04 -0.04 3.06 3.51 1ucvA7 PHE 26 HD2 0.08 0.05 -0.05 -0.04 7.28 7.31 1ucvA7 PHE 26 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 1ucvA7 PHE 26 HZ 0.14 -0.04 -0.08 -0.04 7.32 7.30 1ucvA7 ALA 27 H 0.27 0.44 -0.32 -0.55 8.40 8.25 1ucvA7 ALA 27 HA 0.16 -0.04 0.12 -0.75 4.34 3.83 1ucvA7 ALA 27 HB3 0.10 0.02 0.00 -0.04 1.41 1.49 1ucvA7 ALA 28 H 0.12 0.53 -0.40 -0.55 8.40 8.11 1ucvA7 ALA 28 HA 0.04 0.05 0.62 -0.75 4.34 4.30 1ucvA7 ALA 28 HB3 0.02 0.02 0.14 -0.04 1.41 1.56 1ucvA7 GLY 29 H 0.12 0.43 0.04 -0.55 8.43 8.47 1ucvA7 GLY 29 HA2 0.06 0.08 0.41 -0.51 4.01 4.05 1ucvA7 GLY 29 HA3 0.17 -0.04 0.30 -0.51 4.01 3.93 1ucvA7 GLY 30 H 0.05 0.17 -1.00 -0.55 8.43 7.10 1ucvA7 GLY 30 HA2 -0.07 0.03 0.19 -0.51 4.01 3.65 1ucvA7 GLY 30 HA3 -0.23 0.13 0.67 -0.51 4.01 4.07 1ucvA7 TYR 31 H 0.21 0.69 -0.09 -0.55 8.29 8.55 1ucvA7 TYR 31 HA 0.13 0.08 0.88 -0.75 4.56 4.89 1ucvA7 TYR 31 HB2 0.46 -0.03 0.05 -0.04 3.06 3.50 1ucvA7 TYR 31 HB3 0.34 -0.06 -0.10 -0.04 2.98 3.12 1ucvA7 TYR 31 HD2 0.09 -0.08 -0.31 -0.04 7.15 6.80 1ucvA7 TYR 31 HE2 0.03 0.08 -0.09 -0.04 6.85 6.82 1ucvA7 SER 32 H 0.13 0.17 0.04 -0.55 8.46 8.26 1ucvA7 SER 32 HA 0.16 0.18 0.83 -0.75 4.49 4.91 1ucvA7 SER 32 HB2 0.08 0.11 -0.07 -0.04 3.95 4.03 1ucvA7 SER 32 HB3 0.07 0.02 -0.01 -0.04 3.93 3.96 1ucvA7 SER 33 H 0.14 0.06 0.09 -0.55 8.46 8.20 1ucvA7 SER 33 HA 0.07 0.23 1.00 -0.75 4.49 5.04 1ucvA7 SER 33 HB2 0.06 -0.05 0.04 -0.04 3.95 3.95 1ucvA7 SER 33 HB3 0.04 -0.02 0.17 -0.04 3.93 4.07 1ucvA7 LEU 34 H 0.02 0.29 0.17 -0.55 8.37 8.31 1ucvA7 LEU 34 HA -0.11 0.15 0.50 -0.75 4.35 4.14 1ucvA7 LEU 34 HB2 -0.04 0.01 0.14 -0.04 1.64 1.70 1ucvA7 LEU 34 HB3 -0.16 0.12 -0.07 -0.04 1.64 1.49 1ucvA7 LEU 34 HG -0.00 -0.03 -0.13 -0.04 1.64 1.43 1ucvA7 LEU 34 HD13 -0.52 0.03 -0.09 -0.04 0.93 0.31 1ucvA7 LEU 34 HD23 0.17 0.01 -0.44 -0.04 0.89 0.59 1ucvA7 GLY 35 H -0.01 0.09 0.04 -0.55 8.43 8.00 1ucvA7 GLY 35 HA2 -0.04 0.15 0.34 -0.51 4.01 3.95 1ucvA7 GLY 35 HA3 -0.00 0.10 0.29 -0.51 4.01 3.88 1ucvA7 MET 36 H 0.06 -0.01 -0.46 -0.55 8.47 7.50 1ucvA7 MET 36 HA 0.09 0.18 0.48 -0.75 4.52 4.52 1ucvA7 MET 36 HB2 0.20 0.12 0.02 -0.04 2.15 2.45 1ucvA7 MET 36 HB3 0.08 0.01 0.04 -0.04 2.03 2.11 1ucvA7 MET 36 HG2 0.14 -0.14 -0.10 -0.04 2.63 2.49 1ucvA7 MET 36 HG3 0.40 0.09 -0.13 -0.04 2.56 2.88 1ucvA7 MET 36 HE3 0.03 0.02 0.01 -0.04 2.10 2.12 1ucvA7 VAL 37 H 0.05 0.10 -0.44 -0.55 8.24 7.40 1ucvA7 VAL 37 HA 0.02 0.08 0.46 -0.75 4.13 3.93 1ucvA7 VAL 37 HB -0.21 -0.00 0.20 -0.04 2.12 2.06 1ucvA7 VAL 37 HG13 -0.56 -0.01 -0.18 -0.04 0.97 0.17 1ucvA7 VAL 37 HG23 0.12 0.01 -0.07 -0.04 0.95 0.97 1ucvA7 LEU 38 H -0.10 0.53 -0.19 -0.55 8.37 8.07 1ucvA7 LEU 38 HA -0.18 0.02 0.36 -0.75 4.35 3.81 1ucvA7 LEU 38 HB2 -0.09 0.12 0.07 -0.04 1.64 1.70 1ucvA7 LEU 38 HB3 -0.08 0.03 -0.01 -0.04 1.64 1.53 1ucvA7 LEU 38 HG -0.16 -0.01 -0.25 -0.04 1.64 1.18 1ucvA7 LEU 38 HD13 -0.35 0.00 -0.12 -0.04 0.93 0.41 1ucvA7 LEU 38 HD23 -0.11 0.00 -0.10 -0.04 0.89 0.63 1ucvA7 ARG 39 H 0.00 0.14 -0.71 -0.55 8.46 7.34 1ucvA7 ARG 39 HA -0.00 0.18 0.70 -0.75 4.34 4.46 1ucvA7 ARG 39 HB2 0.03 -0.04 0.14 -0.04 1.90 1.99 1ucvA7 ARG 39 HB3 0.02 -0.00 0.02 -0.04 1.80 1.79 1ucvA7 ARG 39 HG2 0.09 0.00 0.08 -0.04 1.67 1.80 1ucvA7 ARG 39 HG3 0.13 0.02 -0.22 -0.04 1.67 1.56 1ucvA7 ARG 39 HD2 0.04 -0.02 0.01 -0.04 3.22 3.22 1ucvA7 ARG 39 HD3 0.09 -0.05 0.02 -0.04 3.22 3.24 1ucvA7 MET 40 H -0.03 0.31 -0.59 -0.55 8.47 7.62 1ucvA7 MET 40 HA -0.01 0.13 0.75 -0.75 4.52 4.64 1ucvA7 MET 40 HB2 -0.07 0.31 0.14 -0.04 2.15 2.49 1ucvA7 MET 40 HB3 -0.12 -0.18 0.06 -0.04 2.03 1.74 1ucvA7 MET 40 HG2 -0.37 -0.02 0.01 -0.04 2.63 2.20 1ucvA7 MET 40 HG3 -0.21 0.24 -0.03 -0.04 2.56 2.52 1ucvA7 MET 40 HE3 -0.38 -0.04 -0.13 -0.04 2.10 1.51 1ucvA7 ASN 41 H -0.04 0.12 0.22 -0.55 8.53 8.28 1ucvA7 ASN 41 HA -0.00 0.21 0.58 -0.75 4.76 4.79 1ucvA7 ASN 41 HB2 -0.00 -0.06 -0.02 -0.04 2.88 2.75 1ucvA7 ASN 41 HB3 -0.00 -0.06 0.13 -0.04 2.79 2.82 1ucvA7 ASN 41 HD21 0.01 -0.11 -0.24 -0.04 7.03 6.65 1ucvA7 ASN 41 HD22 0.00 0.12 -0.26 -0.04 7.74 7.57 1ucvA7 ALA 42 H -0.00 0.27 0.14 -0.55 8.40 8.26 1ucvA7 ALA 42 HA -0.02 0.05 0.36 -0.75 4.34 3.97 1ucvA7 ALA 42 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1ucvA7 GLN 43 H -0.01 0.05 -0.44 -0.55 8.47 7.52 1ucvA7 GLN 43 HA -0.01 0.07 0.35 -0.75 4.36 4.02 1ucvA7 GLN 43 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 1ucvA7 GLN 43 HB3 0.00 -0.00 0.03 -0.04 2.02 2.01 1ucvA7 GLN 43 HG2 0.00 0.03 -0.02 -0.04 2.40 2.38 1ucvA7 GLN 43 HG3 0.00 0.04 -0.06 -0.04 2.39 2.33 1ucvA7 GLN 43 HE21 0.00 0.02 -0.00 -0.04 6.97 6.94 1ucvA7 GLN 43 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1ucvA7 ASP 44 H -0.02 0.15 -0.02 -0.55 8.40 7.97 1ucvA7 ASP 44 HA -0.00 0.13 0.51 -0.75 4.63 4.51 1ucvA7 ASP 44 HB2 -0.09 -0.25 0.25 -0.04 2.71 2.58 1ucvA7 ASP 44 HB3 -0.13 0.06 0.00 -0.04 2.70 2.60 1ucvA7 VAL 45 H -0.10 0.45 -0.06 -0.55 8.24 7.99 1ucvA7 VAL 45 HA -0.37 0.01 0.31 -0.75 4.13 3.32 1ucvA7 VAL 45 HB -0.05 0.00 0.02 -0.04 2.12 2.05 1ucvA7 VAL 45 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.75 1ucvA7 VAL 45 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 1ucvA7 ARG 46 H -0.07 0.68 -0.10 -0.55 8.46 8.42 1ucvA7 ARG 46 HA -0.08 0.08 0.20 -0.75 4.34 3.78 1ucvA7 ARG 46 HB2 -0.04 0.19 0.13 -0.04 1.90 2.14 1ucvA7 ARG 46 HB3 -0.04 0.07 0.00 -0.04 1.80 1.79 1ucvA7 ARG 46 HG2 -0.04 -0.04 -0.00 -0.04 1.67 1.55 1ucvA7 ARG 46 HG3 -0.03 -0.04 -0.03 -0.04 1.67 1.54 1ucvA7 ARG 46 HD2 -0.04 -0.03 -0.15 -0.04 3.22 2.96 1ucvA7 ARG 46 HD3 -0.02 -0.05 -0.08 -0.04 3.22 3.03 1ucvA7 ALA 47 H -0.06 0.34 -0.39 -0.55 8.40 7.74 1ucvA7 ALA 47 HA -0.02 -0.02 0.34 -0.75 4.34 3.89 1ucvA7 ALA 47 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 1ucvA7 LEU 48 H -0.14 0.52 -0.31 -0.55 8.37 7.90 1ucvA7 LEU 48 HA -0.02 0.03 0.37 -0.75 4.35 3.98 1ucvA7 LEU 48 HB2 -0.32 0.10 0.13 -0.04 1.64 1.51 1ucvA7 LEU 48 HB3 -0.16 -0.16 0.00 -0.04 1.64 1.28 1ucvA7 LEU 48 HG -0.48 0.14 0.04 -0.04 1.64 1.30 1ucvA7 LEU 48 HD13 -1.94 -0.05 -0.03 -0.04 0.93 -1.13 1ucvA7 LEU 48 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 1ucvA7 GLY 49 H -0.07 0.56 -0.39 -0.55 8.43 7.98 1ucvA7 GLY 49 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1ucvA7 GLY 49 HA3 0.15 0.15 0.87 -0.51 4.01 4.68 1ucvA7 ILE 50 H -0.28 0.17 -0.20 -0.55 8.25 7.39 1ucvA7 ILE 50 HA -0.45 -0.02 0.47 -0.75 4.18 3.42 1ucvA7 ILE 50 HB -0.33 0.01 0.06 -0.04 1.89 1.58 1ucvA7 ILE 50 HG12 -1.14 -0.03 -0.03 -0.04 1.49 0.25 1ucvA7 ILE 50 HG13 -1.47 0.04 -0.06 -0.04 1.21 -0.32 1ucvA7 ILE 50 HG23 -0.50 -0.02 -0.12 -0.04 0.93 0.24 1ucvA7 ILE 50 HD13 -0.28 0.05 -0.07 -0.04 0.88 0.54 1ucvA7 THR 51 H -0.10 0.13 0.35 -0.55 8.28 8.11 1ucvA7 THR 51 HA -0.07 0.21 0.87 -0.75 4.39 4.64 1ucvA7 THR 51 HB -0.04 -0.03 0.05 -0.04 4.32 4.27 1ucvA7 THR 51 HG23 -0.04 0.06 -0.19 -0.04 1.22 1.00 1ucvA7 LEU 52 H -0.08 0.02 0.18 -0.55 8.37 7.95 1ucvA7 LEU 52 HA -0.10 0.09 0.44 -0.75 4.35 4.03 1ucvA7 LEU 52 HB2 -0.26 -0.00 0.21 -0.04 1.64 1.54 1ucvA7 LEU 52 HB3 -0.49 -0.08 0.06 -0.04 1.64 1.09 1ucvA7 LEU 52 HG -0.08 0.04 0.11 -0.04 1.64 1.68 1ucvA7 LEU 52 HD13 -0.04 0.03 0.06 -0.04 0.93 0.94 1ucvA7 LEU 52 HD23 -0.13 0.01 0.06 -0.04 0.89 0.79 1ucvA7 MET 53 H -0.07 0.22 0.28 -0.55 8.47 8.35 1ucvA7 MET 53 HA -0.03 0.09 0.34 -0.75 4.52 4.16 1ucvA7 MET 53 HB2 -0.04 -0.04 0.16 -0.04 2.15 2.18 1ucvA7 MET 53 HB3 -0.02 0.06 -0.01 -0.04 2.03 2.02 1ucvA7 MET 53 HG2 -0.03 0.04 0.15 -0.04 2.63 2.75 1ucvA7 MET 53 HG3 -0.02 0.04 0.06 -0.04 2.56 2.60 1ucvA7 MET 53 HE3 -0.02 0.02 0.01 -0.04 2.10 2.06 1ucvA7 GLY 54 H -0.10 0.06 -0.30 -0.55 8.43 7.54 1ucvA7 GLY 54 HA2 0.01 0.10 0.33 -0.51 4.01 3.94 1ucvA7 GLY 54 HA3 -0.05 0.04 0.25 -0.51 4.01 3.74 1ucvA7 HIS 55 H -0.13 0.34 -0.36 -0.55 8.41 7.71 1ucvA7 HIS 55 HA 0.04 0.20 0.79 -0.75 4.63 4.90 1ucvA7 HIS 55 HB2 -0.03 -0.06 0.09 -0.04 3.26 3.22 1ucvA7 HIS 55 HB3 0.11 -0.01 0.01 -0.04 3.20 3.26 1ucvA7 HIS 55 HD2 0.05 0.08 -0.39 -0.04 6.97 6.66 1ucvA7 HIS 55 HE1 0.10 0.03 0.00 -0.04 7.75 7.84 1ucvA7 GLN 56 H 0.01 0.52 -0.09 -0.55 8.47 8.36 1ucvA7 GLN 56 HA -0.01 -0.02 0.20 -0.75 4.36 3.77 1ucvA7 GLN 56 HB2 -0.03 0.06 -0.31 -0.04 2.15 1.83 1ucvA7 GLN 56 HB3 -0.01 -0.02 -0.15 -0.04 2.02 1.79 1ucvA7 GLN 56 HG2 -0.07 0.01 -0.09 -0.04 2.40 2.20 1ucvA7 GLN 56 HG3 -0.08 -0.29 -0.73 -0.04 2.39 1.25 1ucvA7 GLN 56 HE21 -0.08 0.46 0.17 -0.04 6.97 7.48 1ucvA7 GLN 56 HE22 -0.05 -0.07 0.07 -0.04 7.69 7.60 1ucvA7 LYS 57 H 0.03 0.44 -0.62 -0.55 8.42 7.71 1ucvA7 LYS 57 HA 0.03 -0.03 0.38 -0.75 4.32 3.95 1ucvA7 LYS 57 HB2 0.04 0.13 0.01 -0.04 1.87 2.00 1ucvA7 LYS 57 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.73 1ucvA7 LYS 57 HG2 0.01 -0.03 0.07 -0.04 1.46 1.46 1ucvA7 LYS 57 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.34 1ucvA7 LYS 57 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1ucvA7 LYS 57 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 1ucvA7 LYS 57 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1ucvA7 LYS 57 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1ucvA7 LYS 58 H 0.07 0.39 -0.14 -0.55 8.42 8.18 1ucvA7 LYS 58 HA 0.07 0.04 0.39 -0.75 4.32 4.06 1ucvA7 LYS 58 HB2 0.08 0.12 0.29 -0.04 1.87 2.31 1ucvA7 LYS 58 HB3 0.04 -0.05 0.02 -0.04 1.79 1.76 1ucvA7 LYS 58 HG2 0.03 0.11 0.10 -0.04 1.46 1.66 1ucvA7 LYS 58 HG3 0.04 -0.05 0.07 -0.04 1.46 1.49 1ucvA7 LYS 58 HD2 0.08 0.25 0.24 -0.04 1.69 2.22 1ucvA7 LYS 58 HD3 0.06 -0.02 0.10 -0.04 1.68 1.78 1ucvA7 LYS 58 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.97 1ucvA7 LYS 58 HE3 0.05 -0.15 -0.26 -0.04 2.99 2.59 1ucvA7 ILE 59 H 0.08 0.32 -0.09 -0.55 8.25 8.01 1ucvA7 ILE 59 HA 0.28 0.01 0.28 -0.75 4.18 3.99 1ucvA7 ILE 59 HB 0.14 0.01 0.03 -0.04 1.89 2.03 1ucvA7 ILE 59 HG12 -0.06 -0.03 -0.04 -0.04 1.49 1.32 1ucvA7 ILE 59 HG13 0.04 0.05 -0.03 -0.04 1.21 1.23 1ucvA7 ILE 59 HG23 0.45 -0.01 -0.18 -0.04 0.93 1.15 1ucvA7 ILE 59 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.80 1ucvA7 LEU 60 H 0.11 0.47 -0.14 -0.55 8.37 8.26 1ucvA7 LEU 60 HA 0.09 -0.02 0.38 -0.75 4.35 4.05 1ucvA7 LEU 60 HB2 0.05 0.33 0.20 -0.04 1.64 2.17 1ucvA7 LEU 60 HB3 0.04 -0.02 0.00 -0.04 1.64 1.62 1ucvA7 LEU 60 HG 0.06 -0.02 0.02 -0.04 1.64 1.66 1ucvA7 LEU 60 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 1ucvA7 LEU 60 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.83 1ucvA7 GLY 61 H 0.07 0.61 -0.07 -0.55 8.43 8.50 1ucvA7 GLY 61 HA2 0.03 -0.07 0.39 -0.51 4.01 3.85 1ucvA7 GLY 61 HA3 0.05 0.14 0.38 -0.51 4.01 4.07 1ucvA7 SER 62 H 0.14 0.68 -0.38 -0.55 8.46 8.35 1ucvA7 SER 62 HA 0.08 0.04 0.55 -0.75 4.49 4.40 1ucvA7 SER 62 HB2 0.23 0.09 0.04 -0.04 3.95 4.27 1ucvA7 SER 62 HB3 0.54 0.02 0.02 -0.04 3.93 4.46 1ucvA7 ILE 63 H 0.09 0.56 -0.02 -0.55 8.25 8.33 1ucvA7 ILE 63 HA -0.29 -0.02 0.54 -0.75 4.18 3.66 1ucvA7 ILE 63 HB 0.01 0.01 0.22 -0.04 1.89 2.09 1ucvA7 ILE 63 HG12 -0.61 -0.10 -0.11 -0.04 1.49 0.63 1ucvA7 ILE 63 HG13 0.17 0.21 -0.01 -0.04 1.21 1.54 1ucvA7 ILE 63 HG23 -0.13 -0.00 -0.17 -0.04 0.93 0.59 1ucvA7 ILE 63 HD13 0.20 -0.01 -0.16 -0.04 0.88 0.87 1ucvA7 GLN 64 H -0.01 0.72 0.18 -0.55 8.47 8.81 1ucvA7 GLN 64 HA -0.03 0.06 0.36 -0.75 4.36 4.00 1ucvA7 GLN 64 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 1ucvA7 GLN 64 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1ucvA7 GLN 64 HG2 0.01 -0.05 -0.00 -0.04 2.40 2.31 1ucvA7 GLN 64 HG3 0.00 0.04 -0.02 -0.04 2.39 2.37 1ucvA7 GLN 64 HE21 0.00 0.06 -0.05 -0.04 6.97 6.94 1ucvA7 GLN 64 HE22 -0.00 -0.03 -0.09 -0.04 7.69 7.52 1ucvA7 THR 65 H -0.02 0.22 -0.69 -0.55 8.28 7.23 1ucvA7 THR 65 HA -0.02 0.08 0.64 -0.75 4.39 4.33 1ucvA7 THR 65 HB -0.00 0.02 0.07 -0.04 4.32 4.36 1ucvA7 THR 65 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.19 1ucvA7 MET 66 H -0.08 0.41 -0.02 -0.55 8.47 8.23 1ucvA7 MET 66 HA -0.10 -0.02 0.41 -0.75 4.52 4.06 1ucvA7 MET 66 HB2 -0.28 0.08 0.36 -0.04 2.15 2.28 1ucvA7 MET 66 HB3 -0.29 -0.13 -0.00 -0.04 2.03 1.56 1ucvA7 MET 66 HG2 -0.21 -0.13 0.04 -0.04 2.63 2.29 1ucvA7 MET 66 HG3 -0.11 0.02 0.12 -0.04 2.56 2.56 1ucvA7 MET 66 HE3 -1.71 -0.04 -0.11 -0.04 2.10 0.20 1ucvA7 ARG 67 H -0.11 0.75 -0.24 -0.55 8.46 8.31 1ucvA7 ARG 67 HA -0.09 0.00 0.56 -0.75 4.34 4.06 1ucvA7 ARG 67 HB2 -0.06 -0.03 0.01 -0.04 1.90 1.78 1ucvA7 ARG 67 HB3 -0.10 -0.12 0.13 -0.04 1.80 1.67 1ucvA7 ARG 67 HG2 -0.07 0.03 -0.14 -0.04 1.67 1.45 1ucvA7 ARG 67 HG3 -0.05 0.07 0.03 -0.04 1.67 1.68 1ucvA7 ARG 67 HD2 -0.03 -0.09 -0.04 -0.04 3.22 3.02 1ucvA7 ARG 67 HD3 -0.04 0.26 0.09 -0.04 3.22 3.49 1ucvA7 ALA 68 H -0.05 0.26 -0.26 -0.55 8.40 7.80 1ucvA7 ALA 68 HA -0.03 0.08 0.32 -0.75 4.34 3.96 1ucvA7 ALA 68 HB3 -0.02 0.05 0.17 -0.04 1.41 1.56 1ucvA7 GLN 69 H -0.04 0.34 -0.49 -0.55 8.47 7.74 1ucvA7 GLN 69 HA -0.02 -0.02 0.25 -0.75 4.36 3.81 1ucvA7 GLN 69 HB2 -0.03 -0.06 0.01 -0.04 2.15 2.04 1ucvA7 GLN 69 HB3 -0.04 0.04 0.06 -0.04 2.02 2.05 1ucvA7 GLN 69 HG2 -0.05 0.25 0.06 -0.04 2.40 2.61 1ucvA7 GLN 69 HG3 -0.04 0.01 -0.23 -0.04 2.39 2.10 1ucvA7 GLN 69 HE21 -0.06 -0.01 0.02 -0.04 6.97 6.88 1ucvA7 GLN 69 HE22 -0.05 -0.14 -0.00 -0.04 7.69 7.46 1ucvA7 LEU 70 H -0.04 0.39 -0.32 -0.55 8.37 7.86 1ucvA7 LEU 70 HA -0.02 -0.06 0.37 -0.75 4.35 3.88 1ucvA7 LEU 70 HB2 -0.03 0.32 0.15 -0.04 1.64 2.04 1ucvA7 LEU 70 HB3 -0.02 -0.06 -0.02 -0.04 1.64 1.50 1ucvA7 LEU 70 HG -0.04 -0.04 0.06 -0.04 1.64 1.58 1ucvA7 LEU 70 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 1ucvA7 LEU 70 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.84 1ucvA7 THR 71 H -0.02 0.39 -0.33 -0.55 8.28 7.77 1ucvA7 THR 71 HA -0.01 0.05 0.69 -0.75 4.39 4.37 1ucvA7 THR 71 HB -0.01 0.02 -0.14 -0.04 4.32 4.15 1ucvA7 THR 71 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.19 1ucvA7 SER 72 H -0.01 0.14 0.08 -0.55 8.46 8.12 1ucvA7 SER 72 HA -0.01 0.15 0.93 -0.75 4.49 4.81 1ucvA7 SER 72 HB2 -0.01 -0.08 0.09 -0.04 3.95 3.91 1ucvA7 SER 72 HB3 -0.01 0.10 -0.13 -0.04 3.93 3.84 1ucvA7 THR 73 H -0.01 0.10 0.14 -0.55 8.28 7.96 1ucvA7 THR 73 HA -0.00 0.13 0.63 -0.75 4.39 4.39 1ucvA7 THR 73 HB -0.00 0.02 0.05 -0.04 4.32 4.35 1ucvA7 THR 73 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 1ucvA7 GLN 74 H -0.00 0.14 0.13 -0.55 8.47 8.19 1ucvA7 GLN 74 HA -0.00 0.07 0.58 -0.75 4.36 4.25 1ucvA7 GLN 74 HB2 -0.00 -0.02 0.18 -0.04 2.15 2.27 1ucvA7 GLN 74 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.97 1ucvA7 GLN 74 HG2 -0.00 0.03 -0.05 -0.04 2.40 2.34 1ucvA7 GLN 74 HG3 -0.00 0.02 0.03 -0.04 2.39 2.39 1ucvA7 GLN 74 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 1ucvA7 GLN 74 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1ucvA7 GLY 75 H -0.00 0.17 0.11 -0.55 8.43 8.15 1ucvA7 GLY 75 HA2 -0.00 0.18 0.80 -0.51 4.01 4.48 1ucvA7 GLY 75 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.83 1ucvA7 SER 76 H -0.00 0.20 0.16 -0.55 8.46 8.28 1ucvA7 SER 76 HA -0.00 0.16 0.76 -0.75 4.49 4.66 1ucvA7 SER 76 HB2 -0.00 0.05 -0.02 -0.04 3.95 3.94 1ucvA7 SER 76 HB3 -0.00 0.06 -0.14 -0.04 3.93 3.81 1ucvA7 GLY 77 H -0.00 0.12 0.10 -0.55 8.43 8.10 1ucvA7 GLY 77 HA2 -0.00 0.07 0.47 -0.51 4.01 4.03 1ucvA7 GLY 77 HA3 -0.00 0.01 0.37 -0.51 4.01 3.87 1ucvA7 PRO 78 HA -0.00 0.01 0.34 -0.51 4.44 4.28 1ucvA7 PRO 78 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.23 1ucvA7 PRO 78 HB3 -0.00 0.00 0.15 -0.04 2.02 2.13 1ucvA7 PRO 78 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 1ucvA7 PRO 78 HG3 -0.00 0.05 0.15 -0.04 2.03 2.19 1ucvA7 PRO 78 HD2 -0.00 0.04 0.21 -0.04 3.68 3.89 1ucvA7 PRO 78 HD3 -0.00 0.32 0.39 -0.04 3.65 4.32 1ucvA7 SER 79 H -0.00 0.10 0.18 -0.55 8.46 8.20 1ucvA7 SER 79 HA -0.00 0.23 0.92 -0.75 4.49 4.89 1ucvA7 SER 79 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 1ucvA7 SER 79 HB3 -0.00 0.07 -0.02 -0.04 3.93 3.94 1ucvA7 SER 80 H -0.00 0.20 0.16 -0.55 8.46 8.27 1ucvA7 SER 80 HA 0.00 0.18 0.93 -0.75 4.49 4.84 1ucvA7 SER 80 HB2 -0.00 0.05 -0.04 -0.04 3.95 3.92 1ucvA7 SER 80 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 1ucvA7 GLY 81 H 0.00 0.17 0.06 -0.55 8.43 8.11 1ucvA7 GLY 81 HA2 0.00 0.05 0.20 -0.51 4.01 3.75 1ucvA7 GLY 81 HA3 0.00 0.12 0.26 -0.51 4.01 3.87