============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 18 0.900 -9.919 6.052 24.602 -99.200 -91.000 TRP 25 1.040 -7.872 8.010 37.184 -99.200 -91.000 TRP6 25 1.020 -9.145 6.425 38.387 -99.200 -91.000 TRP 38 1.040 5.244 8.476 42.862 -99.200 -91.000 TRP6 38 1.020 5.407 6.455 41.642 -99.200 -91.000 TRP 41 1.040 5.954 7.068 36.436 -99.200 -91.000 TRP6 41 1.020 3.616 7.156 36.766 -99.200 -91.000 TYR 48 0.840 7.977 9.202 25.964 -99.200 -91.000 HIS 53 0.900 -3.613 12.268 24.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlbA1 GLY 2 HA2 0.00 0.05 0.20 -0.51 4.01 3.75 1dlbA1 GLY 2 HA3 0.00 -0.03 0.20 -0.51 4.01 3.68 1dlbA1 ILE 3 H 0.00 0.18 0.13 -0.55 8.25 8.02 1dlbA1 ILE 3 HA 0.00 0.10 0.43 -0.75 4.18 3.96 1dlbA1 ILE 3 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 1dlbA1 ILE 3 HG12 0.00 0.04 0.06 -0.04 1.49 1.55 1dlbA1 ILE 3 HG13 0.00 -0.05 0.12 -0.04 1.21 1.24 1dlbA1 ILE 3 HG23 0.00 0.02 -0.04 -0.04 0.93 0.87 1dlbA1 ILE 3 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 1dlbA1 VAL 4 H 0.00 0.08 -0.13 -0.55 8.24 7.64 1dlbA1 VAL 4 HA 0.00 0.14 0.47 -0.75 4.13 3.99 1dlbA1 VAL 4 HB 0.00 -0.03 0.05 -0.04 2.12 2.10 1dlbA1 VAL 4 HG13 0.00 0.03 -0.07 -0.04 0.97 0.89 1dlbA1 VAL 4 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 1dlbA1 GLN 5 H 0.00 0.12 -0.24 -0.55 8.47 7.80 1dlbA1 GLN 5 HA 0.00 0.07 0.47 -0.75 4.36 4.14 1dlbA1 GLN 5 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 1dlbA1 GLN 5 HB3 0.00 0.24 0.12 -0.04 2.02 2.34 1dlbA1 GLN 5 HG2 0.00 -0.02 -0.25 -0.04 2.40 2.10 1dlbA1 GLN 5 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 1dlbA1 GLN 5 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1dlbA1 GLN 5 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 1dlbA1 GLN 6 H 0.00 0.65 -0.06 -0.55 8.47 8.51 1dlbA1 GLN 6 HA 0.00 0.02 0.42 -0.75 4.36 4.05 1dlbA1 GLN 6 HB2 0.00 0.06 0.10 -0.04 2.15 2.27 1dlbA1 GLN 6 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 1dlbA1 GLN 6 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.34 1dlbA1 GLN 6 HG3 0.00 -0.02 -0.16 -0.04 2.39 2.17 1dlbA1 GLN 6 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 1dlbA1 GLN 6 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 1dlbA1 GLN 7 H 0.00 0.41 -0.33 -0.55 8.47 8.01 1dlbA1 GLN 7 HA 0.00 0.00 0.45 -0.75 4.36 4.06 1dlbA1 GLN 7 HB2 0.00 0.28 0.24 -0.04 2.15 2.63 1dlbA1 GLN 7 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 1dlbA1 GLN 7 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 1dlbA1 GLN 7 HG3 0.00 -0.06 0.07 -0.04 2.39 2.36 1dlbA1 GLN 7 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1dlbA1 GLN 7 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 1dlbA1 ASN 8 H 0.00 0.47 -0.12 -0.55 8.53 8.34 1dlbA1 ASN 8 HA 0.00 0.04 0.46 -0.75 4.76 4.51 1dlbA1 ASN 8 HB2 0.00 0.10 0.16 -0.04 2.88 3.11 1dlbA1 ASN 8 HB3 0.00 -0.06 0.05 -0.04 2.79 2.75 1dlbA1 ASN 8 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1dlbA1 ASN 8 HD22 0.00 -0.04 0.02 -0.04 7.74 7.67 1dlbA1 ASN 9 H 0.00 0.45 -0.31 -0.55 8.53 8.13 1dlbA1 ASN 9 HA 0.01 0.03 0.52 -0.75 4.76 4.57 1dlbA1 ASN 9 HB2 0.00 0.18 0.16 -0.04 2.88 3.18 1dlbA1 ASN 9 HB3 0.01 0.04 0.00 -0.04 2.79 2.79 1dlbA1 ASN 9 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 1dlbA1 ASN 9 HD22 0.01 0.01 -0.05 -0.04 7.74 7.66 1dlbA1 LEU 10 H 0.01 0.49 -0.13 -0.55 8.37 8.19 1dlbA1 LEU 10 HA 0.01 0.01 0.48 -0.75 4.35 4.09 1dlbA1 LEU 10 HB2 0.01 0.16 0.20 -0.04 1.64 1.96 1dlbA1 LEU 10 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 1dlbA1 LEU 10 HG 0.01 0.32 0.09 -0.04 1.64 2.01 1dlbA1 LEU 10 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 1dlbA1 LEU 10 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 1dlbA1 LEU 11 H 0.01 0.50 -0.15 -0.55 8.37 8.17 1dlbA1 LEU 11 HA 0.01 0.02 0.46 -0.75 4.35 4.08 1dlbA1 LEU 11 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 1dlbA1 LEU 11 HB3 0.01 0.14 0.14 -0.04 1.64 1.89 1dlbA1 LEU 11 HG 0.01 -0.04 -0.21 -0.04 1.64 1.36 1dlbA1 LEU 11 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1dlbA1 LEU 11 HD23 0.01 0.02 -0.14 -0.04 0.89 0.73 1dlbA1 ARG 12 H 0.01 0.48 -0.20 -0.55 8.46 8.21 1dlbA1 ARG 12 HA 0.02 0.00 0.40 -0.75 4.34 4.01 1dlbA1 ARG 12 HB2 0.01 0.14 0.17 -0.04 1.90 2.17 1dlbA1 ARG 12 HB3 0.01 -0.06 0.03 -0.04 1.80 1.74 1dlbA1 ARG 12 HG2 0.01 -0.07 0.07 -0.04 1.67 1.64 1dlbA1 ARG 12 HG3 0.01 0.40 0.14 -0.04 1.67 2.17 1dlbA1 ARG 12 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1dlbA1 ARG 12 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 1dlbA1 ALA 13 H 0.01 0.48 -0.30 -0.55 8.40 8.05 1dlbA1 ALA 13 HA 0.02 0.02 0.52 -0.75 4.34 4.15 1dlbA1 ALA 13 HB3 0.01 0.04 0.12 -0.04 1.41 1.55 1dlbA1 ILE 14 H 0.02 0.51 -0.15 -0.55 8.25 8.08 1dlbA1 ILE 14 HA 0.02 -0.01 0.45 -0.75 4.18 3.89 1dlbA1 ILE 14 HB 0.01 0.15 0.23 -0.04 1.89 2.25 1dlbA1 ILE 14 HG12 0.01 -0.07 0.04 -0.04 1.49 1.43 1dlbA1 ILE 14 HG13 0.01 0.19 0.12 -0.04 1.21 1.49 1dlbA1 ILE 14 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1dlbA1 ILE 14 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1dlbA1 GLU 15 H 0.03 0.63 -0.09 -0.55 8.60 8.62 1dlbA1 GLU 15 HA 0.00 0.02 0.48 -0.75 4.29 4.04 1dlbA1 GLU 15 HB2 0.05 0.11 0.12 -0.04 2.09 2.33 1dlbA1 GLU 15 HB3 0.05 -0.05 0.04 -0.04 1.99 1.99 1dlbA1 GLU 15 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 1dlbA1 GLU 15 HG3 0.02 0.35 0.07 -0.04 2.34 2.74 1dlbA1 ALA 16 H 0.06 0.51 -0.22 -0.55 8.40 8.20 1dlbA1 ALA 16 HA 0.18 0.01 0.49 -0.75 4.34 4.26 1dlbA1 ALA 16 HB3 0.04 0.03 0.15 -0.04 1.41 1.60 1dlbA1 GLN 17 H 0.04 0.63 -0.10 -0.55 8.47 8.49 1dlbA1 GLN 17 HA 0.04 0.01 0.53 -0.75 4.36 4.19 1dlbA1 GLN 17 HB2 0.02 0.11 0.16 -0.04 2.15 2.40 1dlbA1 GLN 17 HB3 0.02 -0.07 0.06 -0.04 2.02 1.99 1dlbA1 GLN 17 HG2 0.03 -0.06 0.04 -0.04 2.40 2.37 1dlbA1 GLN 17 HG3 0.03 0.18 0.08 -0.04 2.39 2.63 1dlbA1 GLN 17 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1dlbA1 GLN 17 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 1dlbA1 GLN 18 H 0.02 0.46 -0.31 -0.55 8.47 8.10 1dlbA1 GLN 18 HA 0.01 -0.00 0.45 -0.75 4.36 4.06 1dlbA1 GLN 18 HB2 -0.00 0.08 0.14 -0.04 2.15 2.33 1dlbA1 GLN 18 HB3 -0.08 0.16 0.17 -0.04 2.02 2.23 1dlbA1 GLN 18 HG2 0.08 -0.00 -0.02 -0.04 2.40 2.42 1dlbA1 GLN 18 HG3 -0.01 -0.02 -0.12 -0.04 2.39 2.20 1dlbA1 GLN 18 HE21 -0.06 -0.01 0.03 -0.04 6.97 6.88 1dlbA1 GLN 18 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 1dlbA1 HIS 19 H 0.06 0.43 -0.25 -0.55 8.41 8.10 1dlbA1 HIS 19 HA 0.02 0.02 0.43 -0.75 4.63 4.35 1dlbA1 HIS 19 HB2 0.00 0.23 0.23 -0.04 3.26 3.68 1dlbA1 HIS 19 HB3 -0.00 -0.05 0.00 -0.04 3.20 3.11 1dlbA1 HIS 19 HD2 -0.00 0.07 -0.07 -0.04 6.97 6.92 1dlbA1 HIS 19 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.65 1dlbA1 LEU 20 H 0.10 0.43 -0.13 -0.55 8.37 8.22 1dlbA1 LEU 20 HA 0.07 0.02 0.44 -0.75 4.35 4.12 1dlbA1 LEU 20 HB2 0.06 0.09 0.18 -0.04 1.64 1.92 1dlbA1 LEU 20 HB3 0.05 0.09 0.14 -0.04 1.64 1.88 1dlbA1 LEU 20 HG 0.05 -0.04 -0.02 -0.04 1.64 1.58 1dlbA1 LEU 20 HD13 0.04 -0.00 0.04 -0.04 0.93 0.96 1dlbA1 LEU 20 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1dlbA1 LEU 21 H 0.05 0.67 -0.13 -0.55 8.37 8.41 1dlbA1 LEU 21 HA 0.05 -0.02 0.41 -0.75 4.35 4.04 1dlbA1 LEU 21 HB2 0.03 0.22 0.20 -0.04 1.64 2.04 1dlbA1 LEU 21 HB3 0.02 0.11 0.14 -0.04 1.64 1.86 1dlbA1 LEU 21 HG 0.01 -0.04 -0.01 -0.04 1.64 1.55 1dlbA1 LEU 21 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 1dlbA1 LEU 21 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1dlbA1 GLN 22 H 0.05 0.58 -0.21 -0.55 8.47 8.34 1dlbA1 GLN 22 HA 0.06 -0.01 0.50 -0.75 4.36 4.16 1dlbA1 GLN 22 HB2 0.06 0.14 0.14 -0.04 2.15 2.45 1dlbA1 GLN 22 HB3 0.07 -0.08 0.08 -0.04 2.02 2.05 1dlbA1 GLN 22 HG2 0.02 -0.09 0.04 -0.04 2.40 2.34 1dlbA1 GLN 22 HG3 0.02 0.56 0.16 -0.04 2.39 3.08 1dlbA1 GLN 22 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1dlbA1 GLN 22 HE22 0.02 0.04 0.02 -0.04 7.69 7.72 1dlbA1 LEU 23 H 0.09 0.46 -0.24 -0.55 8.37 8.13 1dlbA1 LEU 23 HA 0.13 0.01 0.51 -0.75 4.35 4.24 1dlbA1 LEU 23 HB2 0.07 0.19 0.24 -0.04 1.64 2.11 1dlbA1 LEU 23 HB3 0.08 -0.07 0.06 -0.04 1.64 1.67 1dlbA1 LEU 23 HG 0.05 0.23 0.08 -0.04 1.64 1.96 1dlbA1 LEU 23 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1dlbA1 LEU 23 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.76 1dlbA1 THR 24 H 0.11 0.50 -0.11 -0.55 8.28 8.22 1dlbA1 THR 24 HA 0.13 0.04 0.48 -0.75 4.39 4.28 1dlbA1 THR 24 HB 0.09 -0.05 0.06 -0.04 4.32 4.38 1dlbA1 THR 24 HG23 0.07 0.04 0.03 -0.04 1.22 1.32 1dlbA1 VAL 25 H 0.13 0.46 -0.17 -0.55 8.24 8.11 1dlbA1 VAL 25 HA 0.22 0.00 0.43 -0.75 4.13 4.03 1dlbA1 VAL 25 HB 0.10 0.13 0.22 -0.04 2.12 2.52 1dlbA1 VAL 25 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.82 1dlbA1 VAL 25 HG23 0.01 0.05 0.06 -0.04 0.95 1.02 1dlbA1 TRP 26 H 0.31 0.63 -0.09 -0.55 7.97 8.27 1dlbA1 TRP 26 HA 0.03 -0.01 0.39 -0.75 4.62 4.27 1dlbA1 TRP 26 HB2 0.02 0.07 0.16 -0.04 3.23 3.44 1dlbA1 TRP 26 HB3 0.02 0.12 0.18 -0.04 3.23 3.51 1dlbA1 TRP 26 HD1 0.01 -0.01 0.03 -0.04 7.22 7.21 1dlbA1 TRP 26 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.15 1dlbA1 TRP 26 HE3 0.01 0.09 -0.10 -0.04 7.59 7.54 1dlbA1 TRP 26 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.38 1dlbA1 TRP 26 HZ3 0.00 -0.00 -0.03 -0.04 7.13 7.06 1dlbA1 TRP 26 HH2 -0.00 -0.00 -0.02 -0.04 7.19 7.13 1dlbA1 GLY 27 H 0.30 0.54 -0.22 -0.55 8.43 8.51 1dlbA1 GLY 27 HA2 -0.15 -0.00 0.40 -0.51 4.01 3.75 1dlbA1 GLY 27 HA3 0.10 0.08 0.32 -0.51 4.01 4.00 1dlbA1 ILE 28 H 0.03 0.62 -0.12 -0.55 8.25 8.22 1dlbA1 ILE 28 HA -0.14 0.00 0.46 -0.75 4.18 3.75 1dlbA1 ILE 28 HB 0.14 0.13 0.21 -0.04 1.89 2.34 1dlbA1 ILE 28 HG12 -0.02 -0.06 0.06 -0.04 1.49 1.43 1dlbA1 ILE 28 HG13 0.06 0.24 0.14 -0.04 1.21 1.60 1dlbA1 ILE 28 HG23 -0.48 -0.03 -0.10 -0.04 0.93 0.28 1dlbA1 ILE 28 HD13 0.20 -0.03 -0.03 -0.04 0.88 0.98 1dlbA1 LYS 29 H -0.12 0.61 -0.11 -0.55 8.42 8.25 1dlbA1 LYS 29 HA -0.37 -0.04 0.44 -0.75 4.32 3.59 1dlbA1 LYS 29 HB2 -0.24 0.19 0.17 -0.04 1.87 1.95 1dlbA1 LYS 29 HB3 -0.19 -0.06 0.03 -0.04 1.79 1.54 1dlbA1 LYS 29 HG2 0.11 -0.09 0.03 -0.04 1.46 1.47 1dlbA1 LYS 29 HG3 0.17 0.18 0.07 -0.04 1.46 1.85 1dlbA1 LYS 29 HD2 0.05 0.02 -0.06 -0.04 1.69 1.65 1dlbA1 LYS 29 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1dlbA1 LYS 29 HE2 0.17 -0.05 -0.02 -0.04 2.99 3.05 1dlbA1 LYS 29 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 1dlbA1 GLN 30 H -0.49 0.48 -0.20 -0.55 8.47 7.72 1dlbA1 GLN 30 HA -0.37 0.01 0.44 -0.75 4.36 3.68 1dlbA1 GLN 30 HB2 -0.43 0.13 0.12 -0.04 2.15 1.92 1dlbA1 GLN 30 HB3 -0.43 -0.06 0.07 -0.04 2.02 1.56 1dlbA1 GLN 30 HG2 -1.36 0.43 0.11 -0.04 2.40 1.55 1dlbA1 GLN 30 HG3 -1.84 -0.07 -0.00 -0.04 2.39 0.43 1dlbA1 GLN 30 HE21 -0.66 -0.07 -0.03 -0.04 6.97 6.17 1dlbA1 GLN 30 HE22 -1.40 0.31 0.10 -0.04 7.69 6.66 1dlbA1 LEU 31 H -0.26 0.43 -0.21 -0.55 8.37 7.77 1dlbA1 LEU 31 HA -0.14 0.02 0.47 -0.75 4.35 3.94 1dlbA1 LEU 31 HB2 -0.19 0.15 0.27 -0.04 1.64 1.83 1dlbA1 LEU 31 HB3 -0.14 -0.05 -0.00 -0.04 1.64 1.41 1dlbA1 LEU 31 HG -0.08 -0.04 0.04 -0.04 1.64 1.52 1dlbA1 LEU 31 HD13 -0.11 0.10 0.00 -0.04 0.93 0.88 1dlbA1 LEU 31 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.74 1dlbA1 GLN 32 H -0.38 0.59 0.04 -0.55 8.47 8.18 1dlbA1 GLN 32 HA -0.18 0.03 0.45 -0.75 4.36 3.92 1dlbA1 GLN 32 HB2 -0.78 -0.06 0.06 -0.04 2.15 1.33 1dlbA1 GLN 32 HB3 -1.07 -0.01 0.12 -0.04 2.02 1.01 1dlbA1 GLN 32 HG2 -0.52 0.09 0.32 -0.04 2.40 2.25 1dlbA1 GLN 32 HG3 -0.44 0.05 0.05 -0.04 2.39 2.01 1dlbA1 GLN 32 HE21 -0.25 -0.07 -0.02 -0.04 6.97 6.59 1dlbA1 GLN 32 HE22 -0.31 0.06 0.00 -0.04 7.69 7.40 1dlbA1 ALA 33 H -0.26 0.59 -0.15 -0.55 8.40 8.03 1dlbA1 ALA 33 HA -0.11 -0.05 0.34 -0.75 4.34 3.77 1dlbA1 ALA 33 HB3 -0.15 0.03 0.10 -0.04 1.41 1.35 1dlbA1 ARG 34 H -0.12 0.36 -0.40 -0.55 8.46 7.74 1dlbA1 ARG 34 HA -0.05 -0.04 0.38 -0.75 4.34 3.87 1dlbA1 SER 35 H -0.05 0.40 -0.31 -0.55 8.46 7.95 1dlbA1 SER 35 HA -0.01 0.04 0.40 -0.75 4.49 4.18 1dlbA1 SER 35 HB2 0.04 0.14 0.25 -0.04 3.95 4.33 1dlbA1 SER 35 HB3 0.03 -0.08 -0.03 -0.04 3.93 3.80 1dlbA1 ARG 38 HA -0.06 0.04 0.27 -0.75 4.34 3.83 1dlbA1 GLY 39 H 0.36 0.28 -0.02 -0.55 8.43 8.50 1dlbA1 GLY 39 HA2 0.18 0.03 0.33 -0.51 4.01 4.04 1dlbA1 GLY 39 HA3 0.06 0.13 0.37 -0.51 4.01 4.06 1dlbA1 GLY 40 H -0.22 0.44 -1.08 -0.55 8.43 7.03 1dlbA1 GLY 40 HA2 -0.02 0.12 0.76 -0.51 4.01 4.36 1dlbA1 GLY 40 HA3 -0.14 0.08 0.36 -0.51 4.01 3.80 1dlbA1 TRP 41 H 0.26 0.36 -0.48 -0.55 7.97 7.56 1dlbA1 TRP 41 HA 0.09 0.18 0.72 -0.75 4.62 4.85 1dlbA1 TRP 41 HB2 0.07 0.08 -0.05 -0.04 3.23 3.29 1dlbA1 TRP 41 HB3 0.21 -0.04 0.09 -0.04 3.23 3.44 1dlbA1 TRP 41 HD1 -0.04 -0.02 -0.12 -0.04 7.22 7.00 1dlbA1 TRP 41 HE1 -0.11 0.28 0.07 -0.04 10.20 10.40 1dlbA1 TRP 41 HE3 -0.63 -0.11 0.01 -0.04 7.59 6.83 1dlbA1 TRP 41 HZ2 -0.22 0.09 0.02 -0.04 7.44 7.28 1dlbA1 TRP 41 HZ3 -1.42 -0.01 -0.01 -0.04 7.13 5.65 1dlbA1 TRP 41 HH2 -0.42 0.02 -0.01 -0.04 7.19 6.74 1dlbA1 MET 42 H 0.16 0.18 -0.20 -0.55 8.47 8.05 1dlbA1 MET 42 HA 0.16 0.09 0.34 -0.75 4.52 4.36 1dlbA1 MET 42 HB2 0.09 0.09 0.10 -0.04 2.15 2.39 1dlbA1 MET 42 HB3 0.07 -0.02 0.08 -0.04 2.03 2.12 1dlbA1 MET 42 HG2 0.07 -0.00 -0.39 -0.04 2.63 2.26 1dlbA1 MET 42 HG3 0.06 0.02 -0.05 -0.04 2.56 2.54 1dlbA1 MET 42 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 1dlbA1 GLU 43 H 0.11 0.18 -0.16 -0.55 8.60 8.18 1dlbA1 GLU 43 HA 0.08 0.08 0.44 -0.75 4.29 4.13 1dlbA1 GLU 43 HB2 0.06 0.04 0.08 -0.04 2.09 2.22 1dlbA1 GLU 43 HB3 0.10 0.03 0.06 -0.04 1.99 2.13 1dlbA1 GLU 43 HG2 0.06 0.05 -0.03 -0.04 2.34 2.38 1dlbA1 GLU 43 HG3 0.10 -0.00 -0.22 -0.04 2.34 2.17 1dlbA1 TRP 44 H 0.37 0.11 -0.26 -0.55 7.97 7.65 1dlbA1 TRP 44 HA 0.12 0.03 0.38 -0.75 4.62 4.40 1dlbA1 TRP 44 HB2 0.22 -0.00 0.12 -0.04 3.23 3.53 1dlbA1 TRP 44 HB3 0.42 0.13 0.14 -0.04 3.23 3.88 1dlbA1 TRP 44 HD1 0.15 -0.01 0.03 -0.04 7.22 7.35 1dlbA1 TRP 44 HE1 0.14 0.02 -0.00 -0.04 10.20 10.31 1dlbA1 TRP 44 HE3 0.15 0.03 -0.11 -0.04 7.59 7.61 1dlbA1 TRP 44 HZ2 0.05 0.01 -0.01 -0.04 7.44 7.45 1dlbA1 TRP 44 HZ3 -0.17 0.02 -0.04 -0.04 7.13 6.89 1dlbA1 TRP 44 HH2 -0.09 0.05 0.03 -0.04 7.19 7.13 1dlbA1 ASP 45 H 0.38 0.69 -0.13 -0.55 8.40 8.80 1dlbA1 ASP 45 HA -0.08 0.00 0.41 -0.75 4.63 4.21 1dlbA1 ASP 45 HB2 0.16 0.15 0.13 -0.04 2.71 3.11 1dlbA1 ASP 45 HB3 0.07 -0.03 -0.03 -0.04 2.70 2.67 1dlbA1 ARG 46 H 0.06 0.45 -0.15 -0.55 8.46 8.28 1dlbA1 ARG 46 HA -0.02 0.02 0.44 -0.75 4.34 4.02 1dlbA1 ARG 46 HB2 0.03 0.08 0.16 -0.04 1.90 2.13 1dlbA1 ARG 46 HB3 0.02 0.08 0.18 -0.04 1.80 2.05 1dlbA1 ARG 46 HG2 -0.02 -0.03 -0.06 -0.04 1.67 1.51 1dlbA1 ARG 46 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 1dlbA1 ARG 46 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1dlbA1 ARG 46 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1dlbA1 GLU 47 H -0.02 0.66 -0.04 -0.55 8.60 8.65 1dlbA1 GLU 47 HA -0.02 -0.01 0.44 -0.75 4.29 3.95 1dlbA1 GLU 47 HB2 -0.08 0.13 0.18 -0.04 2.09 2.27 1dlbA1 GLU 47 HB3 0.08 -0.04 0.01 -0.04 1.99 2.00 1dlbA1 GLU 47 HG2 0.04 0.00 0.06 -0.04 2.34 2.40 1dlbA1 GLU 47 HG3 0.07 -0.03 -0.03 -0.04 2.34 2.31 1dlbA1 ILE 48 H -0.31 0.64 -0.05 -0.55 8.25 7.97 1dlbA1 ILE 48 HA -0.21 -0.00 0.43 -0.75 4.18 3.64 1dlbA1 ILE 48 HB -0.45 0.10 0.19 -0.04 1.89 1.69 1dlbA1 ILE 48 HG12 -1.18 0.10 0.10 -0.04 1.49 0.46 1dlbA1 ILE 48 HG13 -1.99 -0.03 -0.01 -0.04 1.21 -0.86 1dlbA1 ILE 48 HG23 -0.25 -0.01 -0.10 -0.04 0.93 0.52 1dlbA1 ILE 48 HD13 -0.46 -0.02 0.02 -0.04 0.88 0.38 1dlbA1 ASN 49 H -0.13 0.64 -0.14 -0.55 8.53 8.36 1dlbA1 ASN 49 HA -0.09 -0.02 0.41 -0.75 4.76 4.31 1dlbA1 ASN 49 HB2 -0.06 0.13 0.21 -0.04 2.88 3.12 1dlbA1 ASN 49 HB3 -0.05 -0.06 0.04 -0.04 2.79 2.67 1dlbA1 ASN 49 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.90 1dlbA1 ASN 49 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.61 1dlbA1 ASN 50 H -0.10 0.64 -0.05 -0.55 8.53 8.48 1dlbA1 ASN 50 HA -0.13 0.01 0.46 -0.75 4.76 4.36 1dlbA1 ASN 50 HB2 -0.24 0.07 0.19 -0.04 2.88 2.86 1dlbA1 ASN 50 HB3 -0.30 -0.05 0.01 -0.04 2.79 2.41 1dlbA1 ASN 50 HD21 -0.07 -0.04 -0.02 -0.04 7.03 6.86 1dlbA1 ASN 50 HD22 -0.14 -0.03 -0.02 -0.04 7.74 7.52 1dlbA1 TYR 51 H -0.06 0.68 -0.03 -0.55 8.29 8.33 1dlbA1 TYR 51 HA -0.07 0.02 0.54 -0.75 4.56 4.29 1dlbA1 TYR 51 HB2 -0.11 0.16 0.16 -0.04 3.06 3.23 1dlbA1 TYR 51 HB3 -0.08 -0.05 0.03 -0.04 2.98 2.83 1dlbA1 TYR 51 HD2 -0.06 0.07 0.05 -0.04 7.15 7.16 1dlbA1 TYR 51 HE2 -0.03 -0.02 -0.00 -0.04 6.85 6.76 1dlbA1 THR 52 H -0.08 0.62 -0.14 -0.55 8.28 8.14 1dlbA1 THR 52 HA -0.21 0.00 0.50 -0.75 4.39 3.93 1dlbA1 THR 52 HB -0.17 0.08 0.19 -0.04 4.32 4.39 1dlbA1 THR 52 HG23 -0.42 -0.02 -0.07 -0.04 1.22 0.67 1dlbA1 SER 53 H -0.14 0.65 -0.03 -0.55 8.46 8.39 1dlbA1 SER 53 HA -0.09 -0.01 0.39 -0.75 4.49 4.03 1dlbA1 SER 53 HB2 -0.08 0.13 0.18 -0.04 3.95 4.13 1dlbA1 SER 53 HB3 -0.04 -0.06 0.03 -0.04 3.93 3.82 1dlbA1 LEU 54 H -0.10 0.48 -0.29 -0.55 8.37 7.92 1dlbA1 LEU 54 HA -0.03 0.00 0.45 -0.75 4.35 4.02 1dlbA1 LEU 54 HB2 -0.12 0.07 0.14 -0.04 1.64 1.69 1dlbA1 LEU 54 HB3 -0.02 0.09 0.24 -0.04 1.64 1.92 1dlbA1 LEU 54 HG 0.03 -0.02 -0.24 -0.04 1.64 1.37 1dlbA1 LEU 54 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1dlbA1 LEU 54 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.89 1dlbA1 ILE 55 H -0.03 0.78 0.02 -0.55 8.25 8.47 1dlbA1 ILE 55 HA 0.03 -0.03 0.44 -0.75 4.18 3.87 1dlbA1 ILE 55 HB -0.07 0.12 0.23 -0.04 1.89 2.13 1dlbA1 ILE 55 HG12 0.03 -0.08 0.07 -0.04 1.49 1.47 1dlbA1 ILE 55 HG13 0.05 0.22 0.18 -0.04 1.21 1.61 1dlbA1 ILE 55 HG23 0.04 -0.03 -0.08 -0.04 0.93 0.83 1dlbA1 ILE 55 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 1dlbA1 HIS 56 H -0.04 0.70 -0.16 -0.55 8.41 8.37 1dlbA1 HIS 56 HA -0.03 -0.03 0.43 -0.75 4.63 4.25 1dlbA1 HIS 56 HB2 -0.02 0.15 0.18 -0.04 3.26 3.54 1dlbA1 HIS 56 HB3 -0.02 -0.06 0.03 -0.04 3.20 3.10 1dlbA1 HIS 56 HD2 -0.05 -0.07 -0.04 -0.04 6.97 6.76 1dlbA1 HIS 56 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 1dlbA1 SER 57 H 0.06 0.53 -0.20 -0.55 8.46 8.30 1dlbA1 SER 57 HA 0.03 0.01 0.50 -0.75 4.49 4.27 1dlbA1 SER 57 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 1dlbA1 SER 57 HB3 0.02 0.05 0.13 -0.04 3.93 4.09 1dlbA1 LEU 58 H 0.03 0.54 -0.07 -0.55 8.37 8.32 1dlbA1 LEU 58 HA 0.01 0.03 0.51 -0.75 4.35 4.15 1dlbA1 LEU 58 HB2 0.03 0.12 0.19 -0.04 1.64 1.93 1dlbA1 LEU 58 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 1dlbA1 LEU 58 HG 0.02 0.06 0.04 -0.04 1.64 1.72 1dlbA1 LEU 58 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1dlbA1 LEU 58 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1dlbA1 ILE 59 H 0.04 0.61 -0.11 -0.55 8.25 8.23 1dlbA1 ILE 59 HA 0.01 0.01 0.46 -0.75 4.18 3.91 1dlbA1 ILE 59 HB 0.02 0.13 0.19 -0.04 1.89 2.19 1dlbA1 ILE 59 HG12 0.02 -0.06 -0.01 -0.04 1.49 1.39 1dlbA1 ILE 59 HG13 0.04 0.20 0.07 -0.04 1.21 1.48 1dlbA1 ILE 59 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1dlbA1 ILE 59 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 1dlbA1 GLU 60 H 0.01 0.63 0.02 -0.55 8.60 8.72 1dlbA1 GLU 60 HA -0.01 -0.01 0.39 -0.75 4.29 3.91 1dlbA1 GLU 60 HB2 0.00 0.08 0.12 -0.04 2.09 2.26 1dlbA1 GLU 60 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1dlbA1 GLU 60 HG2 -0.03 -0.07 0.06 -0.04 2.34 2.26 1dlbA1 GLU 60 HG3 -0.02 0.23 0.18 -0.04 2.34 2.69 1dlbA1 GLU 61 H 0.01 0.34 -0.58 -0.55 8.60 7.82 1dlbA1 GLU 61 HA 0.00 0.02 0.46 -0.75 4.29 4.02 1dlbA1 GLU 61 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 1dlbA1 GLU 61 HB3 0.01 0.14 0.22 -0.04 1.99 2.32 1dlbA1 GLU 61 HG2 0.00 -0.01 -0.23 -0.04 2.34 2.06 1dlbA1 GLU 61 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 1dlbA1 SER 62 H 0.01 0.64 0.04 -0.55 8.46 8.61 1dlbA1 SER 62 HA 0.00 0.00 0.40 -0.75 4.49 4.14 1dlbA1 SER 62 HB2 0.01 0.09 0.20 -0.04 3.95 4.21 1dlbA1 SER 62 HB3 0.01 -0.07 0.03 -0.04 3.93 3.85 1dlbA1 GLN 63 H 0.00 0.66 -0.22 -0.55 8.47 8.37 1dlbA1 GLN 63 HA 0.00 -0.02 0.40 -0.75 4.36 3.98 1dlbA1 GLN 63 HB2 -0.00 0.17 0.11 -0.04 2.15 2.38 1dlbA1 GLN 63 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.95 1dlbA1 GLN 63 HG2 0.00 -0.07 -0.00 -0.04 2.40 2.29 1dlbA1 GLN 63 HG3 -0.00 0.34 -0.02 -0.04 2.39 2.66 1dlbA1 GLN 63 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1dlbA1 GLN 63 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1dlbA1 ASN 64 H 0.00 0.41 -0.36 -0.55 8.53 8.04 1dlbA1 ASN 64 HA -0.00 0.03 0.57 -0.75 4.76 4.61 1dlbA1 ASN 64 HB2 -0.00 -0.00 0.13 -0.04 2.88 2.97 1dlbA1 ASN 64 HB3 0.00 0.14 0.16 -0.04 2.79 3.05 1dlbA1 ASN 64 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.98 1dlbA1 ASN 64 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 1dlbA1 LEU 65 H 0.00 0.32 -0.37 -0.55 8.37 7.77 1dlbA1 LEU 65 HA 0.00 0.08 0.69 -0.75 4.35 4.37 1dlbA1 LEU 65 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 1dlbA1 LEU 65 HB3 0.00 -0.08 0.11 -0.04 1.64 1.63 1dlbA1 LEU 65 HG 0.00 0.24 -0.09 -0.04 1.64 1.75 1dlbA1 LEU 65 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 1dlbA1 LEU 65 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.81 1dlbA1 GLN 66 H 0.00 0.28 -0.43 -0.55 8.47 7.77 1dlbA1 GLN 66 HA 0.00 0.03 0.26 -0.75 4.36 3.90 1dlbA1 GLN 66 HB2 0.00 0.16 0.10 -0.04 2.15 2.37 1dlbA1 GLN 66 HB3 0.00 -0.09 0.07 -0.04 2.02 1.96 1dlbA1 GLN 66 HG2 0.00 -0.08 -0.02 -0.04 2.40 2.26 1dlbA1 GLN 66 HG3 0.00 0.28 0.13 -0.04 2.39 2.76 1dlbA1 GLN 66 HE21 0.00 -0.03 0.04 -0.04 6.97 6.94 1dlbA1 GLN 66 HE22 0.00 -0.04 0.05 -0.04 7.69 7.66