============================================================================= 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 4.536 -0.592 2.389 -99.200 -91.000 TRP6 13 1.020 3.497 -2.412 1.307 -99.200 -91.000 TYR 22 0.840 5.450 -12.480 5.229 -99.200 -91.000 HIS 25 0.900 5.484 -14.394 0.773 -99.200 -91.000 PHE 26 1.000 2.094 -7.222 -0.715 -99.200 -91.000 TYR 31 0.840 -2.102 -7.204 -5.517 -99.200 -91.000 HIS 55 0.900 4.829 -12.389 10.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ucvA13 GLY 1 HA2 0.00 -0.11 0.21 -0.51 4.01 3.60 1ucvA13 GLY 1 HA3 0.00 0.00 0.12 -0.51 4.01 3.62 1ucvA13 SER 2 H 0.00 0.08 0.07 -0.55 8.46 8.08 1ucvA13 SER 2 HA 0.01 -0.01 0.29 -0.75 4.49 4.02 1ucvA13 SER 2 HB2 0.00 0.28 0.10 -0.04 3.95 4.29 1ucvA13 SER 2 HB3 0.00 -0.03 0.19 -0.04 3.93 4.05 1ucvA13 SER 3 H 0.01 0.05 -0.17 -0.55 8.46 7.80 1ucvA13 SER 3 HA 0.01 0.20 0.87 -0.75 4.49 4.80 1ucvA13 SER 3 HB2 0.00 -0.04 -0.03 -0.04 3.95 3.85 1ucvA13 SER 3 HB3 0.00 0.14 -0.12 -0.04 3.93 3.91 1ucvA13 GLY 4 H 0.01 0.32 0.00 -0.55 8.43 8.21 1ucvA13 GLY 4 HA2 0.01 0.06 0.69 -0.51 4.01 4.27 1ucvA13 GLY 4 HA3 0.01 0.03 0.22 -0.51 4.01 3.76 1ucvA13 SER 5 H 0.01 0.11 0.07 -0.55 8.46 8.10 1ucvA13 SER 5 HA 0.01 0.20 0.81 -0.75 4.49 4.74 1ucvA13 SER 5 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 1ucvA13 SER 5 HB3 0.01 0.08 -0.05 -0.04 3.93 3.93 1ucvA13 SER 6 H 0.00 0.12 0.14 -0.55 8.46 8.19 1ucvA13 SER 6 HA 0.00 0.08 0.57 -0.75 4.49 4.39 1ucvA13 SER 6 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 1ucvA13 SER 6 HB3 -0.00 0.06 0.09 -0.04 3.93 4.03 1ucvA13 GLY 7 H -0.00 0.08 0.14 -0.55 8.43 8.11 1ucvA13 GLY 7 HA2 0.00 -0.06 0.42 -0.51 4.01 3.86 1ucvA13 GLY 7 HA3 0.01 0.15 0.60 -0.51 4.01 4.26 1ucvA13 LEU 8 H 0.02 0.01 0.13 -0.55 8.37 7.98 1ucvA13 LEU 8 HA 0.03 0.30 0.83 -0.75 4.35 4.76 1ucvA13 LEU 8 HB2 0.06 -0.14 0.17 -0.04 1.64 1.69 1ucvA13 LEU 8 HB3 0.04 0.18 -0.03 -0.04 1.64 1.79 1ucvA13 LEU 8 HG 0.04 -0.07 0.01 -0.04 1.64 1.58 1ucvA13 LEU 8 HD13 0.16 -0.04 -0.40 -0.04 0.93 0.61 1ucvA13 LEU 8 HD23 0.09 0.04 -0.06 -0.04 0.89 0.93 1ucvA13 THR 9 H 0.06 0.14 0.20 -0.55 8.28 8.13 1ucvA13 THR 9 HA 0.07 0.24 0.93 -0.75 4.39 4.88 1ucvA13 THR 9 HB 0.04 0.17 0.06 -0.04 4.32 4.55 1ucvA13 THR 9 HG23 0.03 -0.04 0.10 -0.04 1.22 1.28 1ucvA13 VAL 10 H 0.11 0.31 -0.07 -0.55 8.24 8.03 1ucvA13 VAL 10 HA 0.40 0.04 0.16 -0.75 4.13 3.97 1ucvA13 VAL 10 HB 0.08 0.05 -0.05 -0.04 2.12 2.16 1ucvA13 VAL 10 HG13 -0.30 -0.00 -0.06 -0.04 0.97 0.56 1ucvA13 VAL 10 HG23 0.15 -0.02 -0.33 -0.04 0.95 0.71 1ucvA13 GLY 11 H 0.04 -0.03 -0.90 -0.55 8.43 6.99 1ucvA13 GLY 11 HA2 -0.10 0.07 0.48 -0.51 4.01 3.94 1ucvA13 GLY 11 HA3 -0.02 0.08 0.23 -0.51 4.01 3.79 1ucvA13 ASP 12 H 0.03 0.09 0.06 -0.55 8.40 8.03 1ucvA13 ASP 12 HA -0.00 0.09 0.36 -0.75 4.63 4.33 1ucvA13 ASP 12 HB2 0.07 -0.13 0.26 -0.04 2.71 2.86 1ucvA13 ASP 12 HB3 0.06 0.10 0.01 -0.04 2.70 2.83 1ucvA13 TRP 13 H 0.22 0.22 -0.20 -0.55 7.97 7.66 1ucvA13 TRP 13 HA -0.04 0.11 0.33 -0.75 4.62 4.27 1ucvA13 TRP 13 HB2 -0.05 0.05 -0.01 -0.04 3.23 3.18 1ucvA13 TRP 13 HB3 -0.08 -0.04 -0.06 -0.04 3.23 3.02 1ucvA13 TRP 13 HD1 -0.04 0.02 -0.17 -0.04 7.22 6.99 1ucvA13 TRP 13 HE1 -0.04 0.06 -0.17 -0.04 10.20 10.02 1ucvA13 TRP 13 HE3 -0.21 -0.11 -0.04 -0.04 7.59 7.19 1ucvA13 TRP 13 HZ2 -0.04 0.14 -0.04 -0.04 7.44 7.46 1ucvA13 TRP 13 HZ3 -0.87 -0.03 -0.04 -0.04 7.13 6.15 1ucvA13 TRP 13 HH2 -0.35 -0.00 -0.08 -0.04 7.19 6.72 1ucvA13 LEU 14 H -0.66 0.34 -0.19 -0.55 8.37 7.32 1ucvA13 LEU 14 HA -1.43 0.04 0.24 -0.75 4.35 2.45 1ucvA13 LEU 14 HB2 -0.54 0.19 0.16 -0.04 1.64 1.40 1ucvA13 LEU 14 HB3 -0.54 -0.20 -0.52 -0.04 1.64 0.34 1ucvA13 LEU 14 HG -2.59 0.03 0.06 -0.04 1.64 -0.91 1ucvA13 LEU 14 HD13 -0.58 -0.02 -0.14 -0.04 0.93 0.15 1ucvA13 LEU 14 HD23 -1.12 -0.00 -0.09 -0.04 0.89 -0.37 1ucvA13 ASP 15 H -0.24 0.64 -0.56 -0.55 8.40 7.70 1ucvA13 ASP 15 HA -0.15 -0.24 0.45 -0.75 4.63 3.94 1ucvA13 ASP 15 HB2 -0.09 0.09 0.11 -0.04 2.71 2.78 1ucvA13 ASP 15 HB3 -0.06 0.21 0.14 -0.04 2.70 2.95 1ucvA13 SER 16 H -0.10 0.64 -0.08 -0.55 8.46 8.37 1ucvA13 SER 16 HA -0.02 0.03 0.44 -0.75 4.49 4.18 1ucvA13 SER 16 HB2 0.05 0.17 0.19 -0.04 3.95 4.31 1ucvA13 SER 16 HB3 0.04 -0.03 0.02 -0.04 3.93 3.92 1ucvA13 ILE 17 H -0.16 0.26 -0.26 -0.55 8.25 7.54 1ucvA13 ILE 17 HA -0.03 0.18 0.64 -0.75 4.18 4.22 1ucvA13 ILE 17 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 1ucvA13 ILE 17 HG12 -0.33 0.02 -0.02 -0.04 1.49 1.12 1ucvA13 ILE 17 HG13 -0.25 -0.02 -0.09 -0.04 1.21 0.80 1ucvA13 ILE 17 HG23 0.06 0.02 -0.08 -0.04 0.93 0.89 1ucvA13 ILE 17 HD13 -0.10 -0.03 -0.28 -0.04 0.88 0.43 1ucvA13 ARG 18 H -0.10 0.44 -0.73 -0.55 8.46 7.52 1ucvA13 ARG 18 HA -0.10 0.04 0.35 -0.75 4.34 3.87 1ucvA13 ARG 18 HB2 -0.07 0.18 -0.13 -0.04 1.90 1.84 1ucvA13 ARG 18 HB3 -0.08 -0.08 0.23 -0.04 1.80 1.82 1ucvA13 ARG 18 HG2 -0.05 0.15 -0.07 -0.04 1.67 1.66 1ucvA13 ARG 18 HG3 -0.04 -0.01 -0.06 -0.04 1.67 1.52 1ucvA13 ARG 18 HD2 -0.06 -0.06 0.05 -0.04 3.22 3.11 1ucvA13 ARG 18 HD3 -0.06 0.02 0.07 -0.04 3.22 3.21 1ucvA13 MET 19 H -0.20 0.69 -0.17 -0.55 8.47 8.25 1ucvA13 MET 19 HA -0.12 0.21 0.88 -0.75 4.52 4.73 1ucvA13 MET 19 HB2 -0.27 0.03 -0.06 -0.04 2.15 1.81 1ucvA13 MET 19 HB3 -0.01 -0.11 0.08 -0.04 2.03 1.94 1ucvA13 MET 19 HG2 -0.10 0.18 -0.24 -0.04 2.63 2.43 1ucvA13 MET 19 HG3 -0.02 -0.14 -0.05 -0.04 2.56 2.31 1ucvA13 MET 19 HE3 -0.05 -0.07 0.06 -0.04 2.10 2.00 1ucvA13 GLY 20 H -0.19 0.26 -0.31 -0.55 8.43 7.64 1ucvA13 GLY 20 HA2 -0.22 0.05 0.26 -0.51 4.01 3.59 1ucvA13 GLY 20 HA3 -0.15 0.15 0.18 -0.51 4.01 3.68 1ucvA13 ARG 21 H -0.16 0.10 -0.94 -0.55 8.46 6.90 1ucvA13 ARG 21 HA -0.10 0.08 0.33 -0.75 4.34 3.90 1ucvA13 ARG 21 HB2 -0.22 0.03 0.04 -0.04 1.90 1.71 1ucvA13 ARG 21 HB3 -0.20 0.03 -0.02 -0.04 1.80 1.57 1ucvA13 ARG 21 HG2 -0.43 -0.02 -0.05 -0.04 1.67 1.13 1ucvA13 ARG 21 HG3 -0.97 0.02 -0.36 -0.04 1.67 0.32 1ucvA13 ARG 21 HD2 -0.31 0.06 -0.01 -0.04 3.22 2.93 1ucvA13 ARG 21 HD3 -0.62 -0.03 -0.03 -0.04 3.22 2.50 1ucvA13 TYR 22 H -0.07 0.71 -0.22 -0.55 8.29 8.15 1ucvA13 TYR 22 HA -0.07 0.18 0.65 -0.75 4.56 4.56 1ucvA13 TYR 22 HB2 -0.08 0.14 0.05 -0.04 3.06 3.14 1ucvA13 TYR 22 HB3 -0.15 -0.05 0.04 -0.04 2.98 2.78 1ucvA13 TYR 22 HD2 -0.89 0.05 -0.00 -0.04 7.15 6.27 1ucvA13 TYR 22 HE2 -0.05 0.03 -0.05 -0.04 6.85 6.75 1ucvA13 ARG 23 H 0.04 0.36 -0.43 -0.55 8.46 7.88 1ucvA13 ARG 23 HA 0.10 0.00 0.24 -0.75 4.34 3.93 1ucvA13 ARG 23 HB2 -0.01 -0.16 -0.20 -0.04 1.90 1.49 1ucvA13 ARG 23 HB3 -0.07 0.08 0.15 -0.04 1.80 1.93 1ucvA13 ARG 23 HG2 0.04 0.07 0.03 -0.04 1.67 1.77 1ucvA13 ARG 23 HG3 0.06 -0.00 -0.32 -0.04 1.67 1.37 1ucvA13 ARG 23 HD2 -0.00 -0.20 -0.03 -0.04 3.22 2.95 1ucvA13 ARG 23 HD3 -0.03 0.07 0.02 -0.04 3.22 3.23 1ucvA13 ASP 24 H 0.17 0.24 -0.40 -0.55 8.40 7.86 1ucvA13 ASP 24 HA 0.11 0.02 0.32 -0.75 4.63 4.32 1ucvA13 ASP 24 HB2 0.09 0.07 -0.01 -0.04 2.71 2.83 1ucvA13 ASP 24 HB3 0.02 0.03 0.02 -0.04 2.70 2.73 1ucvA13 HIS 25 H 0.54 0.38 -0.42 -0.55 8.41 8.37 1ucvA13 HIS 25 HA 0.09 0.09 0.49 -0.75 4.63 4.54 1ucvA13 HIS 25 HB2 0.16 0.02 0.17 -0.04 3.26 3.57 1ucvA13 HIS 25 HB3 0.03 0.16 0.15 -0.04 3.20 3.50 1ucvA13 HIS 25 HD2 0.18 -0.12 0.08 -0.04 6.97 7.07 1ucvA13 HIS 25 HE1 0.22 -0.02 -0.00 -0.04 7.75 7.90 1ucvA13 PHE 26 H 0.54 0.32 -0.02 -0.55 8.34 8.62 1ucvA13 PHE 26 HA 0.20 -0.01 0.37 -0.75 4.62 4.42 1ucvA13 PHE 26 HB2 0.17 0.12 0.19 -0.04 3.15 3.59 1ucvA13 PHE 26 HB3 0.24 0.21 0.05 -0.04 3.06 3.51 1ucvA13 PHE 26 HD2 0.10 0.05 -0.07 -0.04 7.28 7.33 1ucvA13 PHE 26 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 1ucvA13 PHE 26 HZ 0.24 -0.02 -0.09 -0.04 7.32 7.41 1ucvA13 ALA 27 H 0.28 0.34 -0.28 -0.55 8.40 8.19 1ucvA13 ALA 27 HA 0.17 -0.05 0.05 -0.75 4.34 3.76 1ucvA13 ALA 27 HB3 0.11 0.00 0.03 -0.04 1.41 1.51 1ucvA13 ALA 28 H 0.13 0.46 -0.45 -0.55 8.40 7.99 1ucvA13 ALA 28 HA 0.04 0.05 0.60 -0.75 4.34 4.28 1ucvA13 ALA 28 HB3 0.03 0.04 0.15 -0.04 1.41 1.58 1ucvA13 GLY 29 H 0.13 0.43 -0.01 -0.55 8.43 8.44 1ucvA13 GLY 29 HA2 0.07 0.11 0.47 -0.51 4.01 4.14 1ucvA13 GLY 29 HA3 0.17 -0.04 0.30 -0.51 4.01 3.92 1ucvA13 GLY 30 H 0.07 0.19 -0.93 -0.55 8.43 7.21 1ucvA13 GLY 30 HA2 -0.06 0.03 0.20 -0.51 4.01 3.67 1ucvA13 GLY 30 HA3 -0.21 0.13 0.64 -0.51 4.01 4.06 1ucvA13 TYR 31 H 0.22 0.67 -0.10 -0.55 8.29 8.53 1ucvA13 TYR 31 HA 0.12 0.10 0.88 -0.75 4.56 4.90 1ucvA13 TYR 31 HB2 0.39 -0.02 0.05 -0.04 3.06 3.44 1ucvA13 TYR 31 HB3 0.34 -0.07 -0.08 -0.04 2.98 3.13 1ucvA13 TYR 31 HD2 0.08 -0.08 -0.32 -0.04 7.15 6.78 1ucvA13 TYR 31 HE2 0.02 0.09 -0.06 -0.04 6.85 6.86 1ucvA13 SER 32 H 0.12 0.24 0.00 -0.55 8.46 8.27 1ucvA13 SER 32 HA 0.16 0.18 0.83 -0.75 4.49 4.91 1ucvA13 SER 32 HB2 0.08 0.10 -0.06 -0.04 3.95 4.02 1ucvA13 SER 32 HB3 0.06 0.02 0.01 -0.04 3.93 3.98 1ucvA13 SER 33 H 0.17 0.18 -0.03 -0.55 8.46 8.24 1ucvA13 SER 33 HA 0.08 0.14 0.78 -0.75 4.49 4.74 1ucvA13 SER 33 HB2 0.06 -0.04 -0.04 -0.04 3.95 3.90 1ucvA13 SER 33 HB3 0.04 -0.02 0.16 -0.04 3.93 4.08 1ucvA13 LEU 34 H 0.03 0.33 0.19 -0.55 8.37 8.36 1ucvA13 LEU 34 HA -0.10 0.14 0.56 -0.75 4.35 4.19 1ucvA13 LEU 34 HB2 -0.03 0.04 0.16 -0.04 1.64 1.77 1ucvA13 LEU 34 HB3 -0.14 0.11 -0.04 -0.04 1.64 1.53 1ucvA13 LEU 34 HG -0.01 -0.00 -0.13 -0.04 1.64 1.45 1ucvA13 LEU 34 HD13 -0.50 0.03 -0.08 -0.04 0.93 0.35 1ucvA13 LEU 34 HD23 0.13 -0.00 -0.40 -0.04 0.89 0.58 1ucvA13 GLY 35 H -0.01 0.12 0.06 -0.55 8.43 8.06 1ucvA13 GLY 35 HA2 -0.03 0.13 0.33 -0.51 4.01 3.93 1ucvA13 GLY 35 HA3 0.00 0.10 0.28 -0.51 4.01 3.88 1ucvA13 MET 36 H 0.06 -0.05 -0.86 -0.55 8.47 7.08 1ucvA13 MET 36 HA 0.10 0.22 0.68 -0.75 4.52 4.77 1ucvA13 MET 36 HB2 0.25 0.10 0.01 -0.04 2.15 2.48 1ucvA13 MET 36 HB3 0.08 0.02 -0.02 -0.04 2.03 2.07 1ucvA13 MET 36 HG2 0.15 -0.11 -0.15 -0.04 2.63 2.48 1ucvA13 MET 36 HG3 0.43 0.05 -0.09 -0.04 2.56 2.91 1ucvA13 MET 36 HE3 0.03 0.01 -0.05 -0.04 2.10 2.05 1ucvA13 VAL 37 H 0.04 0.17 -0.10 -0.55 8.24 7.80 1ucvA13 VAL 37 HA 0.03 0.09 0.52 -0.75 4.13 4.02 1ucvA13 VAL 37 HB -0.28 -0.04 0.24 -0.04 2.12 2.00 1ucvA13 VAL 37 HG13 -0.73 -0.01 -0.16 -0.04 0.97 0.03 1ucvA13 VAL 37 HG23 0.11 -0.03 -0.04 -0.04 0.95 0.95 1ucvA13 LEU 38 H -0.12 0.60 -0.06 -0.55 8.37 8.25 1ucvA13 LEU 38 HA -0.19 0.03 0.33 -0.75 4.35 3.77 1ucvA13 LEU 38 HB2 -0.08 0.06 -0.02 -0.04 1.64 1.55 1ucvA13 LEU 38 HB3 -0.08 0.05 -0.03 -0.04 1.64 1.53 1ucvA13 LEU 38 HG -0.13 0.01 -0.08 -0.04 1.64 1.40 1ucvA13 LEU 38 HD13 -0.18 0.02 -0.19 -0.04 0.93 0.53 1ucvA13 LEU 38 HD23 -0.30 -0.01 -0.13 -0.04 0.89 0.41 1ucvA13 ARG 39 H -0.00 0.09 -0.89 -0.55 8.46 7.10 1ucvA13 ARG 39 HA -0.01 0.19 0.74 -0.75 4.34 4.51 1ucvA13 ARG 39 HB2 0.02 -0.03 0.11 -0.04 1.90 1.97 1ucvA13 ARG 39 HB3 0.02 0.00 -0.02 -0.04 1.80 1.76 1ucvA13 ARG 39 HG2 0.13 0.33 -0.09 -0.04 1.67 2.00 1ucvA13 ARG 39 HG3 0.09 -0.07 -0.02 -0.04 1.67 1.64 1ucvA13 ARG 39 HD2 0.05 -0.04 0.02 -0.04 3.22 3.21 1ucvA13 ARG 39 HD3 0.05 0.04 0.05 -0.04 3.22 3.31 1ucvA13 MET 40 H -0.03 0.44 -0.42 -0.55 8.47 7.90 1ucvA13 MET 40 HA -0.02 0.12 0.75 -0.75 4.52 4.61 1ucvA13 MET 40 HB2 -0.06 0.28 0.20 -0.04 2.15 2.53 1ucvA13 MET 40 HB3 -0.14 -0.16 0.07 -0.04 2.03 1.76 1ucvA13 MET 40 HG2 -0.58 -0.02 0.02 -0.04 2.63 2.01 1ucvA13 MET 40 HG3 -0.21 0.33 0.05 -0.04 2.56 2.69 1ucvA13 MET 40 HE3 -0.48 -0.03 -0.10 -0.04 2.10 1.44 1ucvA13 ASN 41 H -0.06 0.11 0.23 -0.55 8.53 8.27 1ucvA13 ASN 41 HA -0.01 0.22 0.60 -0.75 4.76 4.82 1ucvA13 ASN 41 HB2 -0.01 -0.14 0.11 -0.04 2.88 2.81 1ucvA13 ASN 41 HB3 -0.01 0.23 0.01 -0.04 2.79 2.99 1ucvA13 ASN 41 HD21 0.02 0.08 -0.07 -0.04 7.03 7.02 1ucvA13 ASN 41 HD22 0.00 0.20 -0.45 -0.04 7.74 7.45 1ucvA13 ALA 42 H -0.01 0.27 0.15 -0.55 8.40 8.26 1ucvA13 ALA 42 HA -0.03 0.05 0.37 -0.75 4.34 3.98 1ucvA13 ALA 42 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1ucvA13 GLN 43 H -0.02 0.07 -0.32 -0.55 8.47 7.65 1ucvA13 GLN 43 HA -0.02 0.08 0.34 -0.75 4.36 4.02 1ucvA13 GLN 43 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.16 1ucvA13 GLN 43 HB3 -0.00 -0.00 0.02 -0.04 2.02 2.00 1ucvA13 GLN 43 HG2 0.00 0.05 -0.08 -0.04 2.40 2.33 1ucvA13 GLN 43 HG3 -0.00 -0.00 0.03 -0.04 2.39 2.38 1ucvA13 GLN 43 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 1ucvA13 GLN 43 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1ucvA13 ASP 44 H -0.03 0.07 -0.11 -0.55 8.40 7.78 1ucvA13 ASP 44 HA -0.00 0.14 0.52 -0.75 4.63 4.53 1ucvA13 ASP 44 HB2 -0.12 -0.24 0.26 -0.04 2.71 2.57 1ucvA13 ASP 44 HB3 -0.22 0.07 0.01 -0.04 2.70 2.52 1ucvA13 VAL 45 H -0.12 0.58 0.04 -0.55 8.24 8.19 1ucvA13 VAL 45 HA -0.38 -0.01 0.32 -0.75 4.13 3.31 1ucvA13 VAL 45 HB -0.08 -0.00 0.04 -0.04 2.12 2.04 1ucvA13 VAL 45 HG13 -0.10 -0.02 -0.11 -0.04 0.97 0.70 1ucvA13 VAL 45 HG23 -0.00 -0.04 -0.14 -0.04 0.95 0.72 1ucvA13 ARG 46 H -0.08 0.68 -0.09 -0.55 8.46 8.42 1ucvA13 ARG 46 HA -0.09 0.08 0.24 -0.75 4.34 3.81 1ucvA13 ARG 46 HB2 -0.05 0.18 0.13 -0.04 1.90 2.11 1ucvA13 ARG 46 HB3 -0.04 0.07 0.00 -0.04 1.80 1.79 1ucvA13 ARG 46 HG2 -0.05 -0.03 0.00 -0.04 1.67 1.54 1ucvA13 ARG 46 HG3 -0.03 -0.04 -0.03 -0.04 1.67 1.53 1ucvA13 ARG 46 HD2 -0.04 -0.03 -0.13 -0.04 3.22 2.97 1ucvA13 ARG 46 HD3 -0.03 -0.05 -0.08 -0.04 3.22 3.03 1ucvA13 ALA 47 H -0.06 0.34 -0.41 -0.55 8.40 7.72 1ucvA13 ALA 47 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 1ucvA13 ALA 47 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 1ucvA13 LEU 48 H -0.13 0.50 -0.24 -0.55 8.37 7.96 1ucvA13 LEU 48 HA 0.00 0.03 0.34 -0.75 4.35 3.97 1ucvA13 LEU 48 HB2 -0.28 0.09 0.13 -0.04 1.64 1.53 1ucvA13 LEU 48 HB3 -0.10 -0.17 -0.02 -0.04 1.64 1.31 1ucvA13 LEU 48 HG -0.44 0.14 0.04 -0.04 1.64 1.34 1ucvA13 LEU 48 HD13 -1.69 -0.06 -0.04 -0.04 0.93 -0.90 1ucvA13 LEU 48 HD23 -0.06 0.03 -0.17 -0.04 0.89 0.64 1ucvA13 GLY 49 H -0.07 0.51 -0.44 -0.55 8.43 7.89 1ucvA13 GLY 49 HA2 0.02 0.06 0.27 -0.51 4.01 3.85 1ucvA13 GLY 49 HA3 0.15 0.15 0.87 -0.51 4.01 4.68 1ucvA13 ILE 50 H -0.27 0.17 -0.18 -0.55 8.25 7.41 1ucvA13 ILE 50 HA -0.49 -0.01 0.50 -0.75 4.18 3.42 1ucvA13 ILE 50 HB -0.35 0.02 0.04 -0.04 1.89 1.55 1ucvA13 ILE 50 HG12 -1.16 -0.03 -0.05 -0.04 1.49 0.21 1ucvA13 ILE 50 HG13 -1.57 0.04 -0.09 -0.04 1.21 -0.45 1ucvA13 ILE 50 HG23 -0.48 -0.02 -0.16 -0.04 0.93 0.23 1ucvA13 ILE 50 HD13 -0.29 0.04 -0.09 -0.04 0.88 0.49 1ucvA13 THR 51 H -0.15 0.12 0.31 -0.55 8.28 8.02 1ucvA13 THR 51 HA -0.09 0.22 0.85 -0.75 4.39 4.62 1ucvA13 THR 51 HB -0.06 -0.03 0.05 -0.04 4.32 4.24 1ucvA13 THR 51 HG23 -0.05 0.04 -0.20 -0.04 1.22 0.97 1ucvA13 LEU 52 H -0.17 0.01 0.16 -0.55 8.37 7.81 1ucvA13 LEU 52 HA -0.16 0.10 0.43 -0.75 4.35 3.96 1ucvA13 LEU 52 HB2 -0.75 -0.02 0.22 -0.04 1.64 1.04 1ucvA13 LEU 52 HB3 -0.74 -0.10 0.09 -0.04 1.64 0.85 1ucvA13 LEU 52 HG -0.45 0.07 0.08 -0.04 1.64 1.30 1ucvA13 LEU 52 HD13 -0.14 0.02 0.07 -0.04 0.93 0.84 1ucvA13 LEU 52 HD23 -0.09 0.02 0.10 -0.04 0.89 0.88 1ucvA13 MET 53 H -0.08 0.21 0.28 -0.55 8.47 8.33 1ucvA13 MET 53 HA -0.03 0.10 0.33 -0.75 4.52 4.16 1ucvA13 MET 53 HB2 -0.03 -0.06 0.16 -0.04 2.15 2.18 1ucvA13 MET 53 HB3 -0.01 0.06 -0.02 -0.04 2.03 2.01 1ucvA13 MET 53 HG2 -0.02 0.03 0.05 -0.04 2.63 2.66 1ucvA13 MET 53 HG3 -0.02 0.02 0.08 -0.04 2.56 2.60 1ucvA13 MET 53 HE3 -0.03 0.08 0.07 -0.04 2.10 2.18 1ucvA13 GLY 54 H -0.05 0.03 -0.34 -0.55 8.43 7.53 1ucvA13 GLY 54 HA2 0.05 0.10 0.37 -0.51 4.01 4.02 1ucvA13 GLY 54 HA3 0.10 0.04 0.26 -0.51 4.01 3.91 1ucvA13 HIS 55 H 0.02 0.07 -0.12 -0.55 8.41 7.83 1ucvA13 HIS 55 HA 0.04 0.13 0.50 -0.75 4.63 4.53 1ucvA13 HIS 55 HB2 -0.06 -0.07 0.08 -0.04 3.26 3.18 1ucvA13 HIS 55 HB3 0.13 0.02 0.03 -0.04 3.20 3.34 1ucvA13 HIS 55 HD2 0.04 -0.10 -0.09 -0.04 6.97 6.77 1ucvA13 HIS 55 HE1 0.10 0.05 0.03 -0.04 7.75 7.88 1ucvA13 GLN 56 H -0.00 0.57 -0.19 -0.55 8.47 8.30 1ucvA13 GLN 56 HA -0.03 -0.03 0.18 -0.75 4.36 3.73 1ucvA13 GLN 56 HB2 -0.04 0.09 -0.37 -0.04 2.15 1.79 1ucvA13 GLN 56 HB3 -0.02 -0.03 -0.17 -0.04 2.02 1.76 1ucvA13 GLN 56 HG2 -0.10 0.04 -0.13 -0.04 2.40 2.18 1ucvA13 GLN 56 HG3 -0.11 -0.32 -0.75 -0.04 2.39 1.17 1ucvA13 GLN 56 HE21 -0.09 0.50 0.19 -0.04 6.97 7.53 1ucvA13 GLN 56 HE22 -0.06 -0.07 0.06 -0.04 7.69 7.58 1ucvA13 LYS 57 H 0.03 0.44 -0.71 -0.55 8.42 7.63 1ucvA13 LYS 57 HA 0.03 -0.05 0.42 -0.75 4.32 3.97 1ucvA13 LYS 57 HB2 0.04 0.24 0.15 -0.04 1.87 2.26 1ucvA13 LYS 57 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.72 1ucvA13 LYS 57 HG2 0.02 -0.09 0.02 -0.04 1.46 1.36 1ucvA13 LYS 57 HG3 0.01 0.17 0.05 -0.04 1.46 1.65 1ucvA13 LYS 57 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1ucvA13 LYS 57 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1ucvA13 LYS 57 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1ucvA13 LYS 57 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 1ucvA13 LYS 58 H 0.06 0.40 -0.07 -0.55 8.42 8.26 1ucvA13 LYS 58 HA 0.05 0.04 0.39 -0.75 4.32 4.05 1ucvA13 LYS 58 HB2 0.05 0.08 0.30 -0.04 1.87 2.26 1ucvA13 LYS 58 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 1ucvA13 LYS 58 HG2 0.00 0.07 0.05 -0.04 1.46 1.54 1ucvA13 LYS 58 HG3 0.02 -0.03 0.07 -0.04 1.46 1.47 1ucvA13 LYS 58 HD2 0.06 -0.06 0.18 -0.04 1.69 1.83 1ucvA13 LYS 58 HD3 0.07 -0.06 0.02 -0.04 1.68 1.66 1ucvA13 LYS 58 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1ucvA13 LYS 58 HE3 0.04 -0.04 0.02 -0.04 2.99 2.97 1ucvA13 ILE 59 H 0.07 0.43 -0.08 -0.55 8.25 8.12 1ucvA13 ILE 59 HA 0.19 0.02 0.31 -0.75 4.18 3.94 1ucvA13 ILE 59 HB 0.13 0.00 0.05 -0.04 1.89 2.03 1ucvA13 ILE 59 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.35 1ucvA13 ILE 59 HG13 0.05 0.08 -0.02 -0.04 1.21 1.27 1ucvA13 ILE 59 HG23 0.48 -0.01 -0.16 -0.04 0.93 1.20 1ucvA13 ILE 59 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.81 1ucvA13 LEU 60 H 0.11 0.46 -0.09 -0.55 8.37 8.31 1ucvA13 LEU 60 HA 0.11 -0.02 0.36 -0.75 4.35 4.05 1ucvA13 LEU 60 HB2 0.05 0.29 0.21 -0.04 1.64 2.15 1ucvA13 LEU 60 HB3 0.04 -0.03 0.00 -0.04 1.64 1.61 1ucvA13 LEU 60 HG 0.05 -0.02 0.02 -0.04 1.64 1.65 1ucvA13 LEU 60 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 1ucvA13 LEU 60 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 1ucvA13 GLY 61 H 0.07 0.50 -0.05 -0.55 8.43 8.40 1ucvA13 GLY 61 HA2 0.04 -0.07 0.35 -0.51 4.01 3.82 1ucvA13 GLY 61 HA3 0.06 0.16 0.34 -0.51 4.01 4.05 1ucvA13 SER 62 H 0.15 0.49 -0.55 -0.55 8.46 8.00 1ucvA13 SER 62 HA 0.12 0.03 0.45 -0.75 4.49 4.34 1ucvA13 SER 62 HB2 0.23 0.17 0.12 -0.04 3.95 4.42 1ucvA13 SER 62 HB3 0.56 0.05 0.11 -0.04 3.93 4.61 1ucvA13 ILE 63 H 0.15 0.56 -0.01 -0.55 8.25 8.40 1ucvA13 ILE 63 HA -0.20 -0.02 0.51 -0.75 4.18 3.72 1ucvA13 ILE 63 HB 0.02 0.04 0.21 -0.04 1.89 2.12 1ucvA13 ILE 63 HG12 -0.57 -0.11 -0.10 -0.04 1.49 0.67 1ucvA13 ILE 63 HG13 0.25 0.19 0.03 -0.04 1.21 1.64 1ucvA13 ILE 63 HG23 -0.13 -0.00 -0.15 -0.04 0.93 0.61 1ucvA13 ILE 63 HD13 0.22 -0.01 -0.13 -0.04 0.88 0.93 1ucvA13 GLN 64 H 0.02 0.67 0.12 -0.55 8.47 8.73 1ucvA13 GLN 64 HA -0.02 0.03 0.34 -0.75 4.36 3.96 1ucvA13 GLN 64 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 1ucvA13 GLN 64 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1ucvA13 GLN 64 HG2 0.02 0.29 0.02 -0.04 2.40 2.70 1ucvA13 GLN 64 HG3 0.01 0.01 -0.42 -0.04 2.39 1.94 1ucvA13 GLN 64 HE21 0.01 0.05 -0.05 -0.04 6.97 6.94 1ucvA13 GLN 64 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 1ucvA13 THR 65 H 0.00 0.20 -0.95 -0.55 8.28 6.99 1ucvA13 THR 65 HA -0.01 0.08 0.70 -0.75 4.39 4.41 1ucvA13 THR 65 HB 0.01 -0.01 0.02 -0.04 4.32 4.30 1ucvA13 THR 65 HG23 0.03 0.03 0.08 -0.04 1.22 1.32 1ucvA13 MET 66 H -0.05 0.43 0.13 -0.55 8.47 8.43 1ucvA13 MET 66 HA -0.06 0.04 0.42 -0.75 4.52 4.16 1ucvA13 MET 66 HB2 -0.22 0.03 0.30 -0.04 2.15 2.21 1ucvA13 MET 66 HB3 -0.23 -0.12 0.02 -0.04 2.03 1.66 1ucvA13 MET 66 HG2 -0.07 -0.01 0.06 -0.04 2.63 2.58 1ucvA13 MET 66 HG3 -0.08 0.28 0.06 -0.04 2.56 2.78 1ucvA13 MET 66 HE3 -1.50 -0.02 -0.11 -0.04 2.10 0.43 1ucvA13 ARG 67 H -0.08 0.64 -0.26 -0.55 8.46 8.21 1ucvA13 ARG 67 HA -0.07 0.08 0.75 -0.75 4.34 4.35 1ucvA13 ARG 67 HB2 -0.05 -0.01 0.01 -0.04 1.90 1.80 1ucvA13 ARG 67 HB3 -0.09 -0.06 0.07 -0.04 1.80 1.68 1ucvA13 ARG 67 HG2 -0.07 0.05 -0.20 -0.04 1.67 1.41 1ucvA13 ARG 67 HG3 -0.04 0.03 -0.00 -0.04 1.67 1.61 1ucvA13 ARG 67 HD2 -0.04 0.28 0.06 -0.04 3.22 3.48 1ucvA13 ARG 67 HD3 -0.03 -0.09 -0.04 -0.04 3.22 3.02 1ucvA13 ALA 68 H -0.03 0.25 -0.22 -0.55 8.40 7.84 1ucvA13 ALA 68 HA -0.02 0.00 0.36 -0.75 4.34 3.93 1ucvA13 ALA 68 HB3 -0.01 -0.02 0.22 -0.04 1.41 1.57 1ucvA13 GLN 69 H -0.03 0.24 -0.73 -0.55 8.47 7.41 1ucvA13 GLN 69 HA -0.01 0.07 0.48 -0.75 4.36 4.14 1ucvA13 GLN 69 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.07 1ucvA13 GLN 69 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 1ucvA13 GLN 69 HG2 -0.04 0.16 -0.01 -0.04 2.40 2.47 1ucvA13 GLN 69 HG3 -0.03 -0.02 -0.13 -0.04 2.39 2.17 1ucvA13 GLN 69 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 1ucvA13 GLN 69 HE22 -0.02 -0.10 -0.01 -0.04 7.69 7.51 1ucvA13 LEU 70 H -0.03 0.26 -0.24 -0.55 8.37 7.81 1ucvA13 LEU 70 HA -0.02 -0.06 0.35 -0.75 4.35 3.86 1ucvA13 LEU 70 HB2 -0.03 0.22 0.15 -0.04 1.64 1.94 1ucvA13 LEU 70 HB3 -0.02 -0.09 0.01 -0.04 1.64 1.50 1ucvA13 LEU 70 HG -0.05 0.09 0.26 -0.04 1.64 1.90 1ucvA13 LEU 70 HD13 -0.04 -0.03 0.06 -0.04 0.93 0.87 1ucvA13 LEU 70 HD23 -0.04 -0.04 0.06 -0.04 0.89 0.84 1ucvA13 THR 71 H -0.02 0.23 -0.58 -0.55 8.28 7.36 1ucvA13 THR 71 HA -0.01 0.11 0.76 -0.75 4.39 4.49 1ucvA13 THR 71 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 1ucvA13 THR 71 HG23 -0.01 -0.02 -0.30 -0.04 1.22 0.85 1ucvA13 SER 72 H -0.01 0.18 0.10 -0.55 8.46 8.18 1ucvA13 SER 72 HA -0.01 0.15 0.92 -0.75 4.49 4.81 1ucvA13 SER 72 HB2 -0.01 -0.00 0.07 -0.04 3.95 3.97 1ucvA13 SER 72 HB3 -0.00 0.06 0.00 -0.04 3.93 3.95 1ucvA13 THR 73 H -0.00 0.11 0.15 -0.55 8.28 7.99 1ucvA13 THR 73 HA -0.00 0.11 0.67 -0.75 4.39 4.41 1ucvA13 THR 73 HB -0.00 -0.07 0.08 -0.04 4.32 4.28 1ucvA13 THR 73 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 1ucvA13 GLN 74 H -0.00 0.06 0.15 -0.55 8.47 8.13 1ucvA13 GLN 74 HA -0.00 0.00 0.34 -0.75 4.36 3.94 1ucvA13 GLN 74 HB2 -0.00 0.26 -0.02 -0.04 2.15 2.34 1ucvA13 GLN 74 HB3 -0.00 -0.21 0.17 -0.04 2.02 1.94 1ucvA13 GLN 74 HG2 -0.00 -0.06 -0.26 -0.04 2.40 2.04 1ucvA13 GLN 74 HG3 -0.00 0.02 -0.07 -0.04 2.39 2.31 1ucvA13 GLN 74 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.94 1ucvA13 GLN 74 HE22 -0.00 0.02 0.03 -0.04 7.69 7.69 1ucvA13 GLY 75 H -0.00 0.02 0.12 -0.55 8.43 8.02 1ucvA13 GLY 75 HA2 -0.00 0.27 0.75 -0.51 4.01 4.52 1ucvA13 GLY 75 HA3 -0.00 -0.03 0.36 -0.51 4.01 3.83 1ucvA13 SER 76 H -0.00 0.05 0.12 -0.55 8.46 8.08 1ucvA13 SER 76 HA -0.00 0.24 0.67 -0.75 4.49 4.65 1ucvA13 SER 76 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.94 1ucvA13 SER 76 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 1ucvA13 GLY 77 H -0.00 -0.03 -0.73 -0.55 8.43 7.13 1ucvA13 GLY 77 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.76 1ucvA13 GLY 77 HA3 -0.00 0.09 0.22 -0.51 4.01 3.81 1ucvA13 PRO 78 HA 0.00 0.02 0.35 -0.51 4.44 4.30 1ucvA13 PRO 78 HB2 -0.00 0.03 0.19 -0.04 2.28 2.45 1ucvA13 PRO 78 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1ucvA13 PRO 78 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 1ucvA13 PRO 78 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1ucvA13 PRO 78 HD2 -0.00 0.14 0.11 -0.04 3.68 3.89 1ucvA13 PRO 78 HD3 -0.00 0.05 0.15 -0.04 3.65 3.81 1ucvA13 SER 79 H 0.00 0.19 0.31 -0.55 8.46 8.41 1ucvA13 SER 79 HA -0.00 0.17 0.85 -0.75 4.49 4.76 1ucvA13 SER 79 HB2 -0.00 0.10 -0.11 -0.04 3.95 3.90 1ucvA13 SER 79 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90 1ucvA13 SER 80 H -0.00 0.21 0.09 -0.55 8.46 8.21 1ucvA13 SER 80 HA 0.00 0.08 0.84 -0.75 4.49 4.66 1ucvA13 SER 80 HB2 -0.00 0.06 0.07 -0.04 3.95 4.04 1ucvA13 SER 80 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 1ucvA13 GLY 81 H 0.01 0.09 0.04 -0.55 8.43 8.02 1ucvA13 GLY 81 HA2 0.01 0.15 0.24 -0.51 4.01 3.89 1ucvA13 GLY 81 HA3 0.01 0.03 0.16 -0.51 4.01 3.70