============================================================================= 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 4.285 -0.677 2.794 -99.200 -91.000 TRP6 13 1.020 3.324 -2.453 1.575 -99.200 -91.000 TYR 22 0.840 5.646 -12.597 4.752 -99.200 -91.000 HIS 25 0.900 5.564 -14.202 0.277 -99.200 -91.000 PHE 26 1.000 1.920 -7.207 -0.478 -99.200 -91.000 TYR 31 0.840 -2.413 -6.860 -5.301 -99.200 -91.000 HIS 55 0.900 5.338 -12.270 10.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ucvA16 GLY 1 HA2 0.01 -0.01 0.10 -0.51 4.01 3.59 1ucvA16 GLY 1 HA3 0.01 -0.12 0.17 -0.51 4.01 3.55 1ucvA16 SER 2 H 0.01 0.09 0.04 -0.55 8.46 8.04 1ucvA16 SER 2 HA 0.01 0.10 0.47 -0.75 4.49 4.31 1ucvA16 SER 2 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 1ucvA16 SER 2 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 1ucvA16 SER 3 H 0.01 0.11 -0.07 -0.55 8.46 7.96 1ucvA16 SER 3 HA 0.02 0.14 0.90 -0.75 4.49 4.78 1ucvA16 SER 3 HB2 0.01 0.02 -0.04 -0.04 3.95 3.90 1ucvA16 SER 3 HB3 0.01 -0.02 0.12 -0.04 3.93 4.01 1ucvA16 GLY 4 H 0.03 0.12 -0.08 -0.55 8.43 7.95 1ucvA16 GLY 4 HA2 0.03 -0.07 0.27 -0.51 4.01 3.73 1ucvA16 GLY 4 HA3 0.02 0.23 0.84 -0.51 4.01 4.59 1ucvA16 SER 5 H 0.03 0.01 0.05 -0.55 8.46 8.00 1ucvA16 SER 5 HA 0.01 0.25 0.72 -0.75 4.49 4.72 1ucvA16 SER 5 HB2 0.02 0.08 -0.00 -0.04 3.95 4.00 1ucvA16 SER 5 HB3 0.03 -0.14 0.05 -0.04 3.93 3.82 1ucvA16 SER 6 H 0.01 0.17 0.10 -0.55 8.46 8.19 1ucvA16 SER 6 HA 0.00 0.01 0.32 -0.75 4.49 4.07 1ucvA16 SER 6 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 1ucvA16 SER 6 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 1ucvA16 GLY 7 H -0.00 0.09 0.13 -0.55 8.43 8.10 1ucvA16 GLY 7 HA2 0.00 -0.09 0.43 -0.51 4.01 3.85 1ucvA16 GLY 7 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1ucvA16 LEU 8 H 0.02 0.01 0.07 -0.55 8.37 7.91 1ucvA16 LEU 8 HA 0.03 0.30 0.91 -0.75 4.35 4.84 1ucvA16 LEU 8 HB2 0.06 -0.18 0.16 -0.04 1.64 1.64 1ucvA16 LEU 8 HB3 0.04 0.26 -0.14 -0.04 1.64 1.76 1ucvA16 LEU 8 HG 0.04 -0.04 -0.04 -0.04 1.64 1.56 1ucvA16 LEU 8 HD13 0.16 -0.05 -0.39 -0.04 0.93 0.61 1ucvA16 LEU 8 HD23 0.10 0.04 -0.05 -0.04 0.89 0.94 1ucvA16 THR 9 H 0.06 0.15 0.21 -0.55 8.28 8.14 1ucvA16 THR 9 HA 0.07 0.24 0.97 -0.75 4.39 4.91 1ucvA16 THR 9 HB 0.04 0.15 0.07 -0.04 4.32 4.54 1ucvA16 THR 9 HG23 0.04 -0.02 0.12 -0.04 1.22 1.32 1ucvA16 VAL 10 H 0.11 0.41 0.03 -0.55 8.24 8.25 1ucvA16 VAL 10 HA 0.42 0.03 0.15 -0.75 4.13 3.97 1ucvA16 VAL 10 HB 0.11 0.06 -0.04 -0.04 2.12 2.20 1ucvA16 VAL 10 HG13 -0.14 -0.01 -0.09 -0.04 0.97 0.70 1ucvA16 VAL 10 HG23 0.16 -0.04 -0.46 -0.04 0.95 0.58 1ucvA16 GLY 11 H 0.05 -0.01 -0.87 -0.55 8.43 7.05 1ucvA16 GLY 11 HA2 -0.09 0.06 0.51 -0.51 4.01 3.97 1ucvA16 GLY 11 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 1ucvA16 ASP 12 H 0.04 0.15 0.07 -0.55 8.40 8.11 1ucvA16 ASP 12 HA -0.00 0.09 0.38 -0.75 4.63 4.35 1ucvA16 ASP 12 HB2 0.07 -0.10 0.27 -0.04 2.71 2.91 1ucvA16 ASP 12 HB3 0.07 0.08 0.02 -0.04 2.70 2.82 1ucvA16 TRP 13 H 0.23 0.23 -0.17 -0.55 7.97 7.71 1ucvA16 TRP 13 HA -0.04 0.09 0.31 -0.75 4.62 4.23 1ucvA16 TRP 13 HB2 -0.05 0.06 -0.02 -0.04 3.23 3.18 1ucvA16 TRP 13 HB3 -0.07 -0.03 -0.06 -0.04 3.23 3.03 1ucvA16 TRP 13 HD1 -0.04 0.02 -0.18 -0.04 7.22 6.98 1ucvA16 TRP 13 HE1 -0.04 0.05 -0.14 -0.04 10.20 10.03 1ucvA16 TRP 13 HE3 -0.20 -0.09 -0.05 -0.04 7.59 7.21 1ucvA16 TRP 13 HZ2 -0.07 0.09 -0.05 -0.04 7.44 7.38 1ucvA16 TRP 13 HZ3 -0.81 -0.01 -0.06 -0.04 7.13 6.21 1ucvA16 TRP 13 HH2 -0.57 -0.00 -0.09 -0.04 7.19 6.49 1ucvA16 LEU 14 H -0.64 0.34 -0.24 -0.55 8.37 7.28 1ucvA16 LEU 14 HA -1.45 0.04 0.23 -0.75 4.35 2.41 1ucvA16 LEU 14 HB2 -0.54 0.18 0.14 -0.04 1.64 1.39 1ucvA16 LEU 14 HB3 -0.54 -0.20 -0.76 -0.04 1.64 0.11 1ucvA16 LEU 14 HG -2.47 0.05 0.04 -0.04 1.64 -0.78 1ucvA16 LEU 14 HD13 -0.53 -0.02 -0.15 -0.04 0.93 0.20 1ucvA16 LEU 14 HD23 -1.22 -0.01 -0.10 -0.04 0.89 -0.48 1ucvA16 ASP 15 H -0.25 0.78 -0.25 -0.55 8.40 8.13 1ucvA16 ASP 15 HA -0.15 -0.29 0.43 -0.75 4.63 3.87 1ucvA16 ASP 15 HB2 -0.09 0.15 0.17 -0.04 2.71 2.90 1ucvA16 ASP 15 HB3 -0.07 0.18 0.13 -0.04 2.70 2.91 1ucvA16 SER 16 H -0.11 0.54 -0.24 -0.55 8.46 8.10 1ucvA16 SER 16 HA -0.03 0.02 0.41 -0.75 4.49 4.14 1ucvA16 SER 16 HB2 0.03 -0.01 0.18 -0.04 3.95 4.11 1ucvA16 SER 16 HB3 0.03 0.03 0.11 -0.04 3.93 4.06 1ucvA16 ILE 17 H -0.17 0.33 -0.18 -0.55 8.25 7.68 1ucvA16 ILE 17 HA -0.04 0.17 0.66 -0.75 4.18 4.22 1ucvA16 ILE 17 HB -0.03 -0.03 0.12 -0.04 1.89 1.91 1ucvA16 ILE 17 HG12 -0.34 0.11 0.07 -0.04 1.49 1.28 1ucvA16 ILE 17 HG13 -0.19 -0.10 -0.22 -0.04 1.21 0.66 1ucvA16 ILE 17 HG23 0.06 0.00 -0.09 -0.04 0.93 0.86 1ucvA16 ILE 17 HD13 -0.06 -0.04 -0.32 -0.04 0.88 0.41 1ucvA16 ARG 18 H -0.11 0.53 -0.66 -0.55 8.46 7.67 1ucvA16 ARG 18 HA -0.11 0.04 0.35 -0.75 4.34 3.88 1ucvA16 ARG 18 HB2 -0.08 0.24 0.07 -0.04 1.90 2.09 1ucvA16 ARG 18 HB3 -0.09 -0.09 0.23 -0.04 1.80 1.80 1ucvA16 ARG 18 HG2 -0.06 -0.01 0.03 -0.04 1.67 1.59 1ucvA16 ARG 18 HG3 -0.05 0.09 -0.23 -0.04 1.67 1.43 1ucvA16 ARG 18 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.14 1ucvA16 ARG 18 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.11 1ucvA16 MET 19 H -0.21 0.69 -0.20 -0.55 8.47 8.21 1ucvA16 MET 19 HA -0.12 0.22 0.85 -0.75 4.52 4.72 1ucvA16 MET 19 HB2 -0.32 0.07 -0.05 -0.04 2.15 1.80 1ucvA16 MET 19 HB3 -0.08 -0.11 0.06 -0.04 2.03 1.85 1ucvA16 MET 19 HG2 -0.11 0.32 -0.39 -0.04 2.63 2.41 1ucvA16 MET 19 HG3 -0.07 -0.10 -0.10 -0.04 2.56 2.25 1ucvA16 MET 19 HE3 -0.30 0.12 -0.01 -0.04 2.10 1.86 1ucvA16 GLY 20 H -0.20 0.24 -0.44 -0.55 8.43 7.48 1ucvA16 GLY 20 HA2 -0.23 0.05 0.31 -0.51 4.01 3.64 1ucvA16 GLY 20 HA3 -0.15 0.16 0.25 -0.51 4.01 3.76 1ucvA16 ARG 21 H -0.16 0.08 -1.01 -0.55 8.46 6.82 1ucvA16 ARG 21 HA -0.10 0.11 0.39 -0.75 4.34 3.98 1ucvA16 ARG 21 HB2 -0.22 0.04 0.03 -0.04 1.90 1.71 1ucvA16 ARG 21 HB3 -0.19 0.03 -0.02 -0.04 1.80 1.58 1ucvA16 ARG 21 HG2 -0.37 0.02 -0.04 -0.04 1.67 1.23 1ucvA16 ARG 21 HG3 -0.88 0.04 -0.35 -0.04 1.67 0.43 1ucvA16 ARG 21 HD2 -0.28 0.02 -0.03 -0.04 3.22 2.90 1ucvA16 ARG 21 HD3 -0.47 0.01 -0.02 -0.04 3.22 2.69 1ucvA16 TYR 22 H -0.06 0.67 -0.15 -0.55 8.29 8.20 1ucvA16 TYR 22 HA -0.08 0.18 0.64 -0.75 4.56 4.55 1ucvA16 TYR 22 HB2 -0.07 0.14 0.07 -0.04 3.06 3.15 1ucvA16 TYR 22 HB3 -0.14 -0.04 0.05 -0.04 2.98 2.81 1ucvA16 TYR 22 HD2 -0.99 0.04 0.01 -0.04 7.15 6.18 1ucvA16 TYR 22 HE2 -0.03 0.03 -0.05 -0.04 6.85 6.77 1ucvA16 ARG 23 H 0.04 0.27 -0.51 -0.55 8.46 7.71 1ucvA16 ARG 23 HA 0.11 0.01 0.23 -0.75 4.34 3.94 1ucvA16 ARG 23 HB2 0.01 -0.14 -0.20 -0.04 1.90 1.53 1ucvA16 ARG 23 HB3 -0.05 0.11 0.12 -0.04 1.80 1.94 1ucvA16 ARG 23 HG2 0.04 0.08 0.03 -0.04 1.67 1.78 1ucvA16 ARG 23 HG3 0.07 0.03 -0.29 -0.04 1.67 1.44 1ucvA16 ARG 23 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1ucvA16 ARG 23 HD3 0.02 -0.15 -0.03 -0.04 3.22 3.01 1ucvA16 ASP 24 H 0.16 0.23 -0.37 -0.55 8.40 7.87 1ucvA16 ASP 24 HA 0.11 0.02 0.31 -0.75 4.63 4.31 1ucvA16 ASP 24 HB2 0.08 0.06 -0.02 -0.04 2.71 2.80 1ucvA16 ASP 24 HB3 0.03 0.02 0.03 -0.04 2.70 2.74 1ucvA16 HIS 25 H 0.54 0.35 -0.43 -0.55 8.41 8.31 1ucvA16 HIS 25 HA 0.09 0.07 0.47 -0.75 4.63 4.51 1ucvA16 HIS 25 HB2 0.16 0.02 0.19 -0.04 3.26 3.60 1ucvA16 HIS 25 HB3 0.02 0.15 0.14 -0.04 3.20 3.47 1ucvA16 HIS 25 HD2 0.17 -0.11 0.08 -0.04 6.97 7.07 1ucvA16 HIS 25 HE1 0.23 -0.03 0.01 -0.04 7.75 7.92 1ucvA16 PHE 26 H 0.55 0.32 -0.01 -0.55 8.34 8.64 1ucvA16 PHE 26 HA 0.19 -0.01 0.38 -0.75 4.62 4.42 1ucvA16 PHE 26 HB2 0.18 0.09 0.19 -0.04 3.15 3.57 1ucvA16 PHE 26 HB3 0.25 0.17 0.03 -0.04 3.06 3.46 1ucvA16 PHE 26 HD2 0.09 0.06 -0.08 -0.04 7.28 7.31 1ucvA16 PHE 26 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.25 1ucvA16 PHE 26 HZ 0.20 -0.05 -0.08 -0.04 7.32 7.35 1ucvA16 ALA 27 H 0.29 0.37 -0.20 -0.55 8.40 8.31 1ucvA16 ALA 27 HA 0.18 -0.08 -0.05 -0.75 4.34 3.63 1ucvA16 ALA 27 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 1ucvA16 ALA 28 H 0.14 0.43 -0.55 -0.55 8.40 7.87 1ucvA16 ALA 28 HA 0.05 0.04 0.61 -0.75 4.34 4.28 1ucvA16 ALA 28 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 1ucvA16 GLY 29 H 0.14 0.43 -0.00 -0.55 8.43 8.46 1ucvA16 GLY 29 HA2 0.08 0.11 0.53 -0.51 4.01 4.22 1ucvA16 GLY 29 HA3 0.18 -0.03 0.32 -0.51 4.01 3.96 1ucvA16 GLY 30 H 0.08 0.21 -0.90 -0.55 8.43 7.27 1ucvA16 GLY 30 HA2 -0.06 0.02 0.20 -0.51 4.01 3.67 1ucvA16 GLY 30 HA3 -0.20 0.13 0.62 -0.51 4.01 4.04 1ucvA16 TYR 31 H 0.24 0.65 -0.15 -0.55 8.29 8.48 1ucvA16 TYR 31 HA 0.12 0.07 0.86 -0.75 4.56 4.86 1ucvA16 TYR 31 HB2 0.39 -0.03 0.02 -0.04 3.06 3.39 1ucvA16 TYR 31 HB3 0.32 -0.06 -0.13 -0.04 2.98 3.07 1ucvA16 TYR 31 HD2 0.09 -0.08 -0.37 -0.04 7.15 6.75 1ucvA16 TYR 31 HE2 0.03 0.11 -0.03 -0.04 6.85 6.91 1ucvA16 SER 32 H 0.12 0.17 0.03 -0.55 8.46 8.23 1ucvA16 SER 32 HA 0.16 0.19 0.85 -0.75 4.49 4.94 1ucvA16 SER 32 HB2 0.08 0.10 -0.03 -0.04 3.95 4.07 1ucvA16 SER 32 HB3 0.06 0.02 0.01 -0.04 3.93 3.98 1ucvA16 SER 33 H 0.13 0.05 0.08 -0.55 8.46 8.18 1ucvA16 SER 33 HA 0.07 0.21 0.99 -0.75 4.49 5.00 1ucvA16 SER 33 HB2 0.05 -0.05 0.04 -0.04 3.95 3.95 1ucvA16 SER 33 HB3 0.03 -0.02 0.19 -0.04 3.93 4.09 1ucvA16 LEU 34 H 0.02 0.30 0.19 -0.55 8.37 8.34 1ucvA16 LEU 34 HA -0.11 0.15 0.53 -0.75 4.35 4.16 1ucvA16 LEU 34 HB2 -0.03 0.05 0.15 -0.04 1.64 1.77 1ucvA16 LEU 34 HB3 -0.14 0.11 -0.06 -0.04 1.64 1.51 1ucvA16 LEU 34 HG -0.00 0.02 -0.15 -0.04 1.64 1.47 1ucvA16 LEU 34 HD13 -0.46 0.03 -0.09 -0.04 0.93 0.36 1ucvA16 LEU 34 HD23 0.14 -0.01 -0.42 -0.04 0.89 0.56 1ucvA16 GLY 35 H -0.01 0.10 0.06 -0.55 8.43 8.03 1ucvA16 GLY 35 HA2 -0.03 0.14 0.36 -0.51 4.01 3.96 1ucvA16 GLY 35 HA3 -0.00 0.10 0.30 -0.51 4.01 3.90 1ucvA16 MET 36 H 0.06 -0.00 -0.49 -0.55 8.47 7.48 1ucvA16 MET 36 HA 0.09 0.19 0.50 -0.75 4.52 4.55 1ucvA16 MET 36 HB2 0.14 0.12 0.05 -0.04 2.15 2.41 1ucvA16 MET 36 HB3 0.04 0.01 0.03 -0.04 2.03 2.08 1ucvA16 MET 36 HG2 0.14 -0.07 -0.12 -0.04 2.63 2.54 1ucvA16 MET 36 HG3 0.39 0.06 -0.11 -0.04 2.56 2.85 1ucvA16 MET 36 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1ucvA16 VAL 37 H 0.04 0.19 -0.48 -0.55 8.24 7.44 1ucvA16 VAL 37 HA 0.06 0.09 0.57 -0.75 4.13 4.10 1ucvA16 VAL 37 HB -0.27 0.01 0.22 -0.04 2.12 2.03 1ucvA16 VAL 37 HG13 -0.84 -0.01 -0.18 -0.04 0.97 -0.11 1ucvA16 VAL 37 HG23 0.11 -0.02 -0.08 -0.04 0.95 0.92 1ucvA16 LEU 38 H -0.11 0.61 -0.04 -0.55 8.37 8.28 1ucvA16 LEU 38 HA -0.19 0.03 0.31 -0.75 4.35 3.74 1ucvA16 LEU 38 HB2 -0.08 0.08 0.03 -0.04 1.64 1.63 1ucvA16 LEU 38 HB3 -0.09 0.04 -0.01 -0.04 1.64 1.54 1ucvA16 LEU 38 HG -0.13 0.04 -0.06 -0.04 1.64 1.45 1ucvA16 LEU 38 HD13 -0.26 0.03 -0.38 -0.04 0.93 0.27 1ucvA16 LEU 38 HD23 -0.23 -0.07 -0.20 -0.04 0.89 0.34 1ucvA16 ARG 39 H 0.00 0.06 -0.80 -0.55 8.46 7.17 1ucvA16 ARG 39 HA -0.00 0.20 0.74 -0.75 4.34 4.52 1ucvA16 ARG 39 HB2 0.04 -0.03 0.11 -0.04 1.90 1.97 1ucvA16 ARG 39 HB3 0.01 -0.00 -0.02 -0.04 1.80 1.75 1ucvA16 ARG 39 HG2 0.06 -0.05 0.02 -0.04 1.67 1.66 1ucvA16 ARG 39 HG3 0.10 0.03 -0.14 -0.04 1.67 1.61 1ucvA16 ARG 39 HD2 0.19 -0.03 -0.03 -0.04 3.22 3.31 1ucvA16 ARG 39 HD3 0.16 0.01 -0.48 -0.04 3.22 2.87 1ucvA16 MET 40 H -0.01 0.26 -0.50 -0.55 8.47 7.67 1ucvA16 MET 40 HA 0.01 0.09 0.51 -0.75 4.52 4.38 1ucvA16 MET 40 HB2 -0.05 0.30 0.18 -0.04 2.15 2.53 1ucvA16 MET 40 HB3 -0.11 -0.21 0.11 -0.04 2.03 1.77 1ucvA16 MET 40 HG2 -0.65 -0.05 0.04 -0.04 2.63 1.93 1ucvA16 MET 40 HG3 -0.12 0.38 0.11 -0.04 2.56 2.88 1ucvA16 MET 40 HE3 -0.59 -0.03 -0.16 -0.04 2.10 1.28 1ucvA16 ASN 41 H -0.06 0.12 0.22 -0.55 8.53 8.26 1ucvA16 ASN 41 HA -0.01 0.18 0.46 -0.75 4.76 4.64 1ucvA16 ASN 41 HB2 -0.00 -0.13 0.08 -0.04 2.88 2.78 1ucvA16 ASN 41 HB3 -0.00 0.29 0.06 -0.04 2.79 3.09 1ucvA16 ASN 41 HD21 0.01 0.13 -0.04 -0.04 7.03 7.09 1ucvA16 ASN 41 HD22 -0.00 -0.23 -0.07 -0.04 7.74 7.40 1ucvA16 ALA 42 H -0.01 0.28 0.14 -0.55 8.40 8.27 1ucvA16 ALA 42 HA -0.02 0.04 0.37 -0.75 4.34 3.97 1ucvA16 ALA 42 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 1ucvA16 GLN 43 H -0.02 0.07 -0.37 -0.55 8.47 7.61 1ucvA16 GLN 43 HA -0.02 0.07 0.35 -0.75 4.36 4.01 1ucvA16 GLN 43 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.14 1ucvA16 GLN 43 HB3 -0.00 0.03 -0.02 -0.04 2.02 1.99 1ucvA16 GLN 43 HG2 0.00 0.03 -0.02 -0.04 2.40 2.37 1ucvA16 GLN 43 HG3 -0.00 0.03 -0.00 -0.04 2.39 2.38 1ucvA16 GLN 43 HE21 -0.01 0.01 0.04 -0.04 6.97 6.98 1ucvA16 GLN 43 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1ucvA16 ASP 44 H -0.04 0.22 -0.11 -0.55 8.40 7.93 1ucvA16 ASP 44 HA -0.02 0.15 0.57 -0.75 4.63 4.57 1ucvA16 ASP 44 HB2 -0.14 -0.28 0.25 -0.04 2.71 2.51 1ucvA16 ASP 44 HB3 -0.22 0.08 0.03 -0.04 2.70 2.54 1ucvA16 VAL 45 H -0.12 0.51 0.01 -0.55 8.24 8.10 1ucvA16 VAL 45 HA -0.40 0.02 0.33 -0.75 4.13 3.32 1ucvA16 VAL 45 HB -0.06 -0.01 0.04 -0.04 2.12 2.05 1ucvA16 VAL 45 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.74 1ucvA16 VAL 45 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.83 1ucvA16 ARG 46 H -0.09 0.67 -0.07 -0.55 8.46 8.42 1ucvA16 ARG 46 HA -0.10 0.10 0.21 -0.75 4.34 3.79 1ucvA16 ARG 46 HB2 -0.05 0.17 0.12 -0.04 1.90 2.09 1ucvA16 ARG 46 HB3 -0.04 0.07 -0.03 -0.04 1.80 1.75 1ucvA16 ARG 46 HG2 -0.05 -0.03 -0.01 -0.04 1.67 1.54 1ucvA16 ARG 46 HG3 -0.04 -0.04 -0.03 -0.04 1.67 1.53 1ucvA16 ARG 46 HD2 -0.05 -0.03 -0.14 -0.04 3.22 2.96 1ucvA16 ARG 46 HD3 -0.03 -0.04 -0.08 -0.04 3.22 3.03 1ucvA16 ALA 47 H -0.07 0.30 -0.50 -0.55 8.40 7.58 1ucvA16 ALA 47 HA -0.03 -0.01 0.34 -0.75 4.34 3.89 1ucvA16 ALA 47 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 1ucvA16 LEU 48 H -0.16 0.50 -0.32 -0.55 8.37 7.85 1ucvA16 LEU 48 HA -0.02 0.06 0.37 -0.75 4.35 4.00 1ucvA16 LEU 48 HB2 -0.35 0.07 0.11 -0.04 1.64 1.43 1ucvA16 LEU 48 HB3 -0.16 -0.16 -0.02 -0.04 1.64 1.26 1ucvA16 LEU 48 HG -0.48 0.16 0.07 -0.04 1.64 1.35 1ucvA16 LEU 48 HD13 -1.80 -0.06 -0.03 -0.04 0.93 -1.00 1ucvA16 LEU 48 HD23 -0.07 0.03 -0.14 -0.04 0.89 0.67 1ucvA16 GLY 49 H -0.09 0.53 -0.45 -0.55 8.43 7.87 1ucvA16 GLY 49 HA2 -0.00 0.06 0.28 -0.51 4.01 3.83 1ucvA16 GLY 49 HA3 0.10 0.16 0.87 -0.51 4.01 4.63 1ucvA16 ILE 50 H -0.31 0.17 -0.23 -0.55 8.25 7.33 1ucvA16 ILE 50 HA -0.51 -0.03 0.46 -0.75 4.18 3.35 1ucvA16 ILE 50 HB -0.32 0.01 0.05 -0.04 1.89 1.60 1ucvA16 ILE 50 HG12 -0.95 -0.03 -0.03 -0.04 1.49 0.43 1ucvA16 ILE 50 HG13 -1.62 0.04 -0.06 -0.04 1.21 -0.47 1ucvA16 ILE 50 HG23 -0.42 -0.03 -0.13 -0.04 0.93 0.31 1ucvA16 ILE 50 HD13 -0.32 0.05 -0.08 -0.04 0.88 0.49 1ucvA16 THR 51 H -0.14 0.12 0.35 -0.55 8.28 8.07 1ucvA16 THR 51 HA -0.08 0.21 0.87 -0.75 4.39 4.63 1ucvA16 THR 51 HB -0.05 -0.03 0.05 -0.04 4.32 4.25 1ucvA16 THR 51 HG23 -0.06 0.01 -0.25 -0.04 1.22 0.88 1ucvA16 LEU 52 H -0.12 0.02 0.17 -0.55 8.37 7.89 1ucvA16 LEU 52 HA -0.12 0.10 0.44 -0.75 4.35 4.01 1ucvA16 LEU 52 HB2 -0.37 -0.00 0.21 -0.04 1.64 1.44 1ucvA16 LEU 52 HB3 -0.55 -0.09 0.08 -0.04 1.64 1.03 1ucvA16 LEU 52 HG -0.12 0.05 0.11 -0.04 1.64 1.63 1ucvA16 LEU 52 HD13 -0.14 0.03 0.06 -0.04 0.93 0.83 1ucvA16 LEU 52 HD23 -0.16 0.01 0.05 -0.04 0.89 0.75 1ucvA16 MET 53 H -0.07 0.22 0.29 -0.55 8.47 8.37 1ucvA16 MET 53 HA -0.02 0.09 0.34 -0.75 4.52 4.16 1ucvA16 MET 53 HB2 -0.03 -0.05 0.14 -0.04 2.15 2.17 1ucvA16 MET 53 HB3 -0.01 0.05 0.01 -0.04 2.03 2.04 1ucvA16 MET 53 HG2 -0.03 0.02 0.17 -0.04 2.63 2.74 1ucvA16 MET 53 HG3 -0.02 0.03 0.07 -0.04 2.56 2.60 1ucvA16 MET 53 HE3 -0.03 0.03 0.05 -0.04 2.10 2.11 1ucvA16 GLY 54 H -0.07 0.05 -0.29 -0.55 8.43 7.58 1ucvA16 GLY 54 HA2 0.04 0.10 0.34 -0.51 4.01 3.98 1ucvA16 GLY 54 HA3 0.04 0.04 0.25 -0.51 4.01 3.82 1ucvA16 HIS 55 H -0.04 0.29 -0.32 -0.55 8.41 7.79 1ucvA16 HIS 55 HA 0.02 0.19 0.74 -0.75 4.63 4.83 1ucvA16 HIS 55 HB2 -0.02 -0.07 0.11 -0.04 3.26 3.23 1ucvA16 HIS 55 HB3 0.08 -0.00 0.00 -0.04 3.20 3.23 1ucvA16 HIS 55 HD2 0.03 -0.01 -0.43 -0.04 6.97 6.51 1ucvA16 HIS 55 HE1 0.08 0.03 0.01 -0.04 7.75 7.83 1ucvA16 GLN 56 H 0.02 0.56 -0.10 -0.55 8.47 8.41 1ucvA16 GLN 56 HA -0.00 -0.03 0.19 -0.75 4.36 3.76 1ucvA16 GLN 56 HB2 -0.02 0.06 -0.33 -0.04 2.15 1.82 1ucvA16 GLN 56 HB3 -0.01 -0.02 -0.17 -0.04 2.02 1.79 1ucvA16 GLN 56 HG2 -0.07 0.03 -0.13 -0.04 2.40 2.19 1ucvA16 GLN 56 HG3 -0.08 -0.30 -0.72 -0.04 2.39 1.24 1ucvA16 GLN 56 HE21 -0.09 0.52 0.20 -0.04 6.97 7.56 1ucvA16 GLN 56 HE22 -0.05 -0.07 0.07 -0.04 7.69 7.59 1ucvA16 LYS 57 H 0.04 0.45 -0.62 -0.55 8.42 7.74 1ucvA16 LYS 57 HA 0.04 -0.04 0.35 -0.75 4.32 3.91 1ucvA16 LYS 57 HB2 0.04 0.17 0.01 -0.04 1.87 2.05 1ucvA16 LYS 57 HB3 0.03 -0.02 -0.05 -0.04 1.79 1.71 1ucvA16 LYS 57 HG2 0.02 -0.08 0.01 -0.04 1.46 1.36 1ucvA16 LYS 57 HG3 0.02 0.18 0.04 -0.04 1.46 1.65 1ucvA16 LYS 57 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1ucvA16 LYS 57 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 1ucvA16 LYS 57 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1ucvA16 LYS 57 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.84 1ucvA16 LYS 58 H 0.07 0.42 -0.14 -0.55 8.42 8.21 1ucvA16 LYS 58 HA 0.06 0.03 0.39 -0.75 4.32 4.05 1ucvA16 LYS 58 HB2 0.04 0.11 0.26 -0.04 1.87 2.25 1ucvA16 LYS 58 HB3 0.00 -0.05 -0.00 -0.04 1.79 1.71 1ucvA16 LYS 58 HG2 -0.01 0.13 0.10 -0.04 1.46 1.65 1ucvA16 LYS 58 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 1ucvA16 LYS 58 HD2 0.07 0.22 0.28 -0.04 1.69 2.21 1ucvA16 LYS 58 HD3 0.04 -0.03 0.11 -0.04 1.68 1.76 1ucvA16 LYS 58 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1ucvA16 LYS 58 HE3 0.04 -0.15 -0.23 -0.04 2.99 2.61 1ucvA16 ILE 59 H 0.07 0.31 -0.12 -0.55 8.25 7.96 1ucvA16 ILE 59 HA 0.22 0.01 0.30 -0.75 4.18 3.95 1ucvA16 ILE 59 HB 0.14 -0.01 0.06 -0.04 1.89 2.04 1ucvA16 ILE 59 HG12 -0.07 -0.03 -0.04 -0.04 1.49 1.31 1ucvA16 ILE 59 HG13 0.03 0.05 -0.04 -0.04 1.21 1.22 1ucvA16 ILE 59 HG23 0.52 -0.01 -0.13 -0.04 0.93 1.26 1ucvA16 ILE 59 HD13 0.05 -0.00 -0.08 -0.04 0.88 0.81 1ucvA16 LEU 60 H 0.12 0.48 -0.05 -0.55 8.37 8.37 1ucvA16 LEU 60 HA 0.12 -0.03 0.34 -0.75 4.35 4.02 1ucvA16 LEU 60 HB2 0.05 0.29 0.13 -0.04 1.64 2.07 1ucvA16 LEU 60 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 1ucvA16 LEU 60 HG 0.06 -0.01 0.01 -0.04 1.64 1.66 1ucvA16 LEU 60 HD13 0.01 -0.03 0.00 -0.04 0.93 0.87 1ucvA16 LEU 60 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 1ucvA16 GLY 61 H 0.07 0.47 -0.10 -0.55 8.43 8.33 1ucvA16 GLY 61 HA2 0.04 -0.08 0.35 -0.51 4.01 3.81 1ucvA16 GLY 61 HA3 0.06 0.17 0.36 -0.51 4.01 4.09 1ucvA16 SER 62 H 0.14 0.72 -0.26 -0.55 8.46 8.52 1ucvA16 SER 62 HA 0.10 0.00 0.41 -0.75 4.49 4.25 1ucvA16 SER 62 HB2 0.23 0.18 0.12 -0.04 3.95 4.44 1ucvA16 SER 62 HB3 0.55 -0.02 0.08 -0.04 3.93 4.51 1ucvA16 ILE 63 H 0.16 0.66 -0.01 -0.55 8.25 8.51 1ucvA16 ILE 63 HA -0.23 -0.06 0.38 -0.75 4.18 3.52 1ucvA16 ILE 63 HB 0.02 0.04 0.17 -0.04 1.89 2.09 1ucvA16 ILE 63 HG12 -0.69 -0.10 -0.11 -0.04 1.49 0.55 1ucvA16 ILE 63 HG13 0.20 0.16 0.03 -0.04 1.21 1.56 1ucvA16 ILE 63 HG23 -0.12 0.03 -0.16 -0.04 0.93 0.64 1ucvA16 ILE 63 HD13 0.20 -0.01 -0.14 -0.04 0.88 0.89 1ucvA16 GLN 64 H 0.01 0.71 0.04 -0.55 8.47 8.69 1ucvA16 GLN 64 HA -0.02 0.02 0.33 -0.75 4.36 3.94 1ucvA16 GLN 64 HB2 0.00 -0.06 0.08 -0.04 2.15 2.12 1ucvA16 GLN 64 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1ucvA16 GLN 64 HG2 0.02 -0.08 0.03 -0.04 2.40 2.32 1ucvA16 GLN 64 HG3 0.01 0.13 -0.02 -0.04 2.39 2.47 1ucvA16 GLN 64 HE21 0.01 0.05 -0.05 -0.04 6.97 6.94 1ucvA16 GLN 64 HE22 0.00 -0.05 -0.07 -0.04 7.69 7.54 1ucvA16 THR 65 H -0.01 0.28 -0.81 -0.55 8.28 7.19 1ucvA16 THR 65 HA -0.02 0.08 0.87 -0.75 4.39 4.57 1ucvA16 THR 65 HB 0.01 -0.00 0.05 -0.04 4.32 4.33 1ucvA16 THR 65 HG23 0.01 0.04 0.03 -0.04 1.22 1.26 1ucvA16 MET 66 H -0.06 0.52 0.31 -0.55 8.47 8.69 1ucvA16 MET 66 HA -0.08 -0.01 0.44 -0.75 4.52 4.12 1ucvA16 MET 66 HB2 -0.18 0.22 -0.01 -0.04 2.15 2.14 1ucvA16 MET 66 HB3 -0.32 -0.06 -0.03 -0.04 2.03 1.58 1ucvA16 MET 66 HG2 -0.22 -0.05 0.03 -0.04 2.63 2.35 1ucvA16 MET 66 HG3 -0.10 0.03 0.01 -0.04 2.56 2.46 1ucvA16 MET 66 HE3 -1.46 -0.01 -0.14 -0.04 2.10 0.45 1ucvA16 ARG 67 H -0.08 0.52 -0.43 -0.55 8.46 7.91 1ucvA16 ARG 67 HA -0.09 0.02 0.70 -0.75 4.34 4.22 1ucvA16 ARG 67 HB2 -0.05 0.01 -0.09 -0.04 1.90 1.74 1ucvA16 ARG 67 HB3 -0.09 -0.06 0.09 -0.04 1.80 1.70 1ucvA16 ARG 67 HG2 -0.08 -0.04 -0.26 -0.04 1.67 1.24 1ucvA16 ARG 67 HG3 -0.05 0.01 -0.07 -0.04 1.67 1.52 1ucvA16 ARG 67 HD2 -0.04 0.24 0.03 -0.04 3.22 3.41 1ucvA16 ARG 67 HD3 -0.03 -0.14 -0.04 -0.04 3.22 2.97 1ucvA16 ALA 68 H -0.04 0.16 -0.14 -0.55 8.40 7.83 1ucvA16 ALA 68 HA -0.02 0.02 0.34 -0.75 4.34 3.93 1ucvA16 ALA 68 HB3 -0.02 0.04 0.17 -0.04 1.41 1.56 1ucvA16 GLN 69 H -0.03 0.23 -0.34 -0.55 8.47 7.78 1ucvA16 GLN 69 HA -0.02 0.03 0.48 -0.75 4.36 4.10 1ucvA16 GLN 69 HB2 -0.02 -0.06 0.04 -0.04 2.15 2.07 1ucvA16 GLN 69 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.02 1ucvA16 GLN 69 HG2 -0.04 0.10 -0.04 -0.04 2.40 2.38 1ucvA16 GLN 69 HG3 -0.03 0.02 -0.29 -0.04 2.39 2.05 1ucvA16 GLN 69 HE21 -0.03 -0.02 -0.08 -0.04 6.97 6.79 1ucvA16 GLN 69 HE22 -0.02 -0.03 -0.06 -0.04 7.69 7.55 1ucvA16 LEU 70 H -0.04 0.04 -0.36 -0.55 8.37 7.46 1ucvA16 LEU 70 HA -0.03 -0.03 0.40 -0.75 4.35 3.94 1ucvA16 LEU 70 HB2 -0.06 0.11 0.23 -0.04 1.64 1.88 1ucvA16 LEU 70 HB3 -0.04 -0.12 0.14 -0.04 1.64 1.57 1ucvA16 LEU 70 HG -0.08 -0.10 0.06 -0.04 1.64 1.47 1ucvA16 LEU 70 HD13 -0.04 -0.05 0.06 -0.04 0.93 0.87 1ucvA16 LEU 70 HD23 -0.07 -0.03 0.07 -0.04 0.89 0.83 1ucvA16 THR 71 H -0.03 0.03 0.15 -0.55 8.28 7.88 1ucvA16 THR 71 HA -0.02 -0.04 0.31 -0.75 4.39 3.89 1ucvA16 THR 71 HB -0.01 -0.06 0.16 -0.04 4.32 4.36 1ucvA16 THR 71 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 1ucvA16 SER 72 H -0.02 -0.02 -0.42 -0.55 8.46 7.46 1ucvA16 SER 72 HA -0.01 0.12 0.79 -0.75 4.49 4.64 1ucvA16 SER 72 HB2 -0.01 0.13 0.13 -0.04 3.95 4.15 1ucvA16 SER 72 HB3 -0.01 -0.22 0.08 -0.04 3.93 3.74 1ucvA16 THR 73 H -0.01 0.13 0.16 -0.55 8.28 8.01 1ucvA16 THR 73 HA -0.01 0.09 0.40 -0.75 4.39 4.12 1ucvA16 THR 73 HB -0.00 0.03 0.12 -0.04 4.32 4.42 1ucvA16 THR 73 HG23 -0.00 -0.00 0.07 -0.04 1.22 1.24 1ucvA16 GLN 74 H -0.01 0.04 -0.04 -0.55 8.47 7.92 1ucvA16 GLN 74 HA -0.00 0.09 0.69 -0.75 4.36 4.38 1ucvA16 GLN 74 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.15 1ucvA16 GLN 74 HB3 -0.00 0.05 0.04 -0.04 2.02 2.06 1ucvA16 GLN 74 HG2 -0.00 -0.02 -0.06 -0.04 2.40 2.27 1ucvA16 GLN 74 HG3 -0.00 -0.03 0.07 -0.04 2.39 2.39 1ucvA16 GLN 74 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1ucvA16 GLN 74 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 1ucvA16 GLY 75 H -0.00 0.03 0.08 -0.55 8.43 8.00 1ucvA16 GLY 75 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 1ucvA16 GLY 75 HA3 -0.01 0.25 0.68 -0.51 4.01 4.42 1ucvA16 SER 76 H -0.00 0.03 0.17 -0.55 8.46 8.11 1ucvA16 SER 76 HA -0.00 0.21 0.66 -0.75 4.49 4.59 1ucvA16 SER 76 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.89 1ucvA16 SER 76 HB3 -0.00 0.06 0.03 -0.04 3.93 3.98 1ucvA16 GLY 77 H -0.00 -0.05 0.02 -0.55 8.43 7.86 1ucvA16 GLY 77 HA2 -0.00 0.06 0.27 -0.51 4.01 3.83 1ucvA16 GLY 77 HA3 -0.00 0.20 0.73 -0.51 4.01 4.43 1ucvA16 PRO 78 HA -0.00 -0.02 0.37 -0.51 4.44 4.28 1ucvA16 PRO 78 HB2 0.00 0.08 0.08 -0.04 2.28 2.40 1ucvA16 PRO 78 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1ucvA16 PRO 78 HG2 -0.00 0.08 0.08 -0.04 2.03 2.15 1ucvA16 PRO 78 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1ucvA16 PRO 78 HD2 -0.00 0.19 0.16 -0.04 3.68 3.99 1ucvA16 PRO 78 HD3 -0.00 -0.16 0.22 -0.04 3.65 3.66 1ucvA16 SER 79 H 0.00 0.08 0.20 -0.55 8.46 8.20 1ucvA16 SER 79 HA 0.00 -0.00 0.32 -0.75 4.49 4.06 1ucvA16 SER 79 HB2 0.00 -0.06 -0.03 -0.04 3.95 3.82 1ucvA16 SER 79 HB3 0.00 0.18 -0.03 -0.04 3.93 4.04 1ucvA16 SER 80 H 0.00 0.24 -0.08 -0.55 8.46 8.08 1ucvA16 SER 80 HA 0.00 0.14 0.77 -0.75 4.49 4.65 1ucvA16 SER 80 HB2 0.00 0.00 -0.12 -0.04 3.95 3.79 1ucvA16 SER 80 HB3 0.00 0.01 0.12 -0.04 3.93 4.03 1ucvA16 GLY 81 H 0.00 0.22 0.06 -0.55 8.43 8.17 1ucvA16 GLY 81 HA2 0.00 0.03 0.18 -0.51 4.01 3.72 1ucvA16 GLY 81 HA3 0.00 0.21 0.57 -0.51 4.01 4.28