============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 3 0.840 7.823 16.691 74.184 -99.200 -91.000 PHE 14 1.000 3.070 28.043 51.254 -99.200 -91.000 TRP 18 1.040 13.591 43.023 51.879 -99.200 -91.000 TRP6 18 1.020 15.581 42.935 53.128 -99.200 -91.000 PHE 23 1.000 10.507 34.132 70.345 -99.200 -91.000 PHE 31 1.000 -5.645 33.542 83.888 -99.200 -91.000 HIS 34 0.900 1.886 31.796 77.002 -99.200 -91.000 TRP 39 1.040 15.019 34.917 69.043 -99.200 -91.000 TRP6 39 1.020 13.740 36.776 68.383 -99.200 -91.000 TYR 40 0.840 22.594 31.649 67.067 -99.200 -91.000 PHE 41 1.000 16.626 34.936 62.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lgbB1 THR 2 HA -0.09 -0.07 0.19 -0.75 4.39 3.67 1lgbB1 THR 2 HB -0.29 0.02 -0.00 -0.04 4.32 4.01 1lgbB1 THR 2 HG23 -0.05 -0.01 0.03 -0.04 1.22 1.15 1lgbB1 SER 3 H -0.20 0.15 0.14 -0.55 8.46 8.00 1lgbB1 SER 3 HA -0.00 0.20 0.91 -0.75 4.49 4.85 1lgbB1 SER 3 HB2 -0.05 -0.04 -0.01 -0.04 3.95 3.80 1lgbB1 SER 3 HB3 0.01 0.02 0.02 -0.04 3.93 3.93 1lgbB1 TYR 4 H 0.19 0.32 0.18 -0.55 8.29 8.43 1lgbB1 TYR 4 HA 0.01 0.13 0.77 -0.75 4.56 4.71 1lgbB1 TYR 4 HB2 0.02 -0.01 0.07 -0.04 3.06 3.10 1lgbB1 TYR 4 HB3 0.01 0.02 0.04 -0.04 2.98 3.01 1lgbB1 TYR 4 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.06 1lgbB1 TYR 4 HE2 0.01 0.03 -0.09 -0.04 6.85 6.75 1lgbB1 THR 5 H 0.09 0.22 0.15 -0.55 8.28 8.19 1lgbB1 THR 5 HA 0.08 0.20 0.87 -0.75 4.39 4.78 1lgbB1 THR 5 HB 0.04 -0.01 -0.03 -0.04 4.32 4.27 1lgbB1 THR 5 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 1lgbB1 LEU 6 H 0.05 0.28 0.20 -0.55 8.37 8.35 1lgbB1 LEU 6 HA 0.03 0.14 0.64 -0.75 4.35 4.42 1lgbB1 LEU 6 HB2 0.04 -0.02 -0.01 -0.04 1.64 1.61 1lgbB1 LEU 6 HB3 0.03 0.01 -0.07 -0.04 1.64 1.58 1lgbB1 LEU 6 HG 0.04 0.09 0.09 -0.04 1.64 1.81 1lgbB1 LEU 6 HD13 0.05 -0.04 -0.43 -0.04 0.93 0.46 1lgbB1 LEU 6 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1lgbB1 ASN 7 H 0.03 0.35 0.15 -0.55 8.53 8.51 1lgbB1 ASN 7 HA 0.03 0.15 0.78 -0.75 4.76 4.96 1lgbB1 ASN 7 HB2 0.02 -0.00 0.02 -0.04 2.88 2.88 1lgbB1 ASN 7 HB3 0.02 0.02 0.05 -0.04 2.79 2.84 1lgbB1 ASN 7 HD21 0.02 0.03 -0.17 -0.04 7.03 6.87 1lgbB1 ASN 7 HD22 0.02 0.02 -0.04 -0.04 7.74 7.69 1lgbB1 GLU 8 H 0.02 0.33 0.12 -0.55 8.60 8.53 1lgbB1 GLU 8 HA 0.02 0.08 0.54 -0.75 4.29 4.19 1lgbB1 GLU 8 HB2 0.02 0.08 -0.17 -0.04 2.09 1.98 1lgbB1 GLU 8 HB3 0.03 -0.02 -0.08 -0.04 1.99 1.88 1lgbB1 GLU 8 HG2 0.03 -0.00 -0.10 -0.04 2.34 2.22 1lgbB1 GLU 8 HG3 0.03 0.10 -0.21 -0.04 2.34 2.22 1lgbB1 VAL 9 H 0.03 0.16 0.09 -0.55 8.24 7.97 1lgbB1 VAL 9 HA 0.02 0.08 0.65 -0.75 4.13 4.12 1lgbB1 VAL 9 HB 0.03 0.01 0.19 -0.04 2.12 2.31 1lgbB1 VAL 9 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1lgbB1 VAL 9 HG23 0.01 0.00 0.03 -0.04 0.95 0.96 1lgbB1 VAL 10 H 0.04 0.22 0.17 -0.55 8.24 8.12 1lgbB1 VAL 10 HA 0.12 0.28 0.96 -0.75 4.13 4.74 1lgbB1 VAL 10 HB 0.06 0.01 0.11 -0.04 2.12 2.27 1lgbB1 VAL 10 HG13 0.17 -0.02 -0.18 -0.04 0.97 0.90 1lgbB1 VAL 10 HG23 0.08 -0.00 -0.21 -0.04 0.95 0.77 1lgbB1 PRO 11 HA -0.07 0.06 0.49 -0.51 4.44 4.41 1lgbB1 PRO 11 HB2 -0.28 -0.04 0.15 -0.04 2.28 2.07 1lgbB1 PRO 11 HB3 -0.10 0.05 0.08 -0.04 2.02 2.00 1lgbB1 PRO 11 HG2 -0.55 0.03 0.08 -0.04 2.03 1.55 1lgbB1 PRO 11 HG3 -0.11 0.07 0.06 -0.04 2.03 2.01 1lgbB1 PRO 11 HD2 0.23 0.15 0.18 -0.04 3.68 4.19 1lgbB1 PRO 11 HD3 0.04 0.16 -0.01 -0.04 3.65 3.80 1lgbB1 LEU 12 H -0.02 0.45 0.30 -0.55 8.37 8.56 1lgbB1 LEU 12 HA 0.07 0.03 0.27 -0.75 4.35 3.97 1lgbB1 LEU 12 HB2 -0.00 0.03 0.23 -0.04 1.64 1.85 1lgbB1 LEU 12 HB3 -0.01 0.07 0.03 -0.04 1.64 1.69 1lgbB1 LEU 12 HG 0.03 0.01 0.04 -0.04 1.64 1.68 1lgbB1 LEU 12 HD13 0.04 0.00 -0.02 -0.04 0.93 0.92 1lgbB1 LEU 12 HD23 0.08 0.01 0.00 -0.04 0.89 0.94 1lgbB1 LYS 13 H -0.07 0.06 -0.06 -0.55 8.42 7.80 1lgbB1 LYS 13 HA -0.06 0.16 0.30 -0.75 4.32 3.96 1lgbB1 LYS 13 HB2 -0.07 -0.01 0.09 -0.04 1.87 1.84 1lgbB1 LYS 13 HB3 -0.10 -0.08 0.00 -0.04 1.79 1.57 1lgbB1 LYS 13 HG2 -0.08 0.05 -0.28 -0.04 1.46 1.11 1lgbB1 LYS 13 HG3 -0.06 0.02 -0.01 -0.04 1.46 1.37 1lgbB1 LYS 13 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.56 1lgbB1 LYS 13 HD3 -0.07 -0.02 -0.06 -0.04 1.68 1.49 1lgbB1 LYS 13 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 1lgbB1 LYS 13 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.86 1lgbB1 GLU 14 H -0.26 0.11 -0.45 -0.55 8.60 7.46 1lgbB1 GLU 14 HA -0.17 0.02 0.37 -0.75 4.29 3.76 1lgbB1 GLU 14 HB2 -0.33 -0.12 0.07 -0.04 2.09 1.67 1lgbB1 GLU 14 HB3 -0.96 0.17 0.09 -0.04 1.99 1.24 1lgbB1 GLU 14 HG2 -0.36 -0.05 0.00 -0.04 2.34 1.89 1lgbB1 GLU 14 HG3 -0.29 0.04 -0.02 -0.04 2.34 2.02 1lgbB1 PHE 15 H -0.18 0.50 -0.10 -0.55 8.34 8.01 1lgbB1 PHE 15 HA -0.00 0.18 0.93 -0.75 4.62 4.98 1lgbB1 PHE 15 HB2 -0.00 -0.00 0.05 -0.04 3.15 3.16 1lgbB1 PHE 15 HB3 0.00 -0.05 -0.03 -0.04 3.06 2.93 1lgbB1 PHE 15 HD2 -0.00 0.03 -0.17 -0.04 7.28 7.09 1lgbB1 PHE 15 HE2 -0.00 -0.03 -0.05 -0.04 7.38 7.25 1lgbB1 PHE 15 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.22 1lgbB1 VAL 16 H 0.09 0.40 0.10 -0.55 8.24 8.28 1lgbB1 VAL 16 HA 0.07 0.20 1.01 -0.75 4.13 4.66 1lgbB1 VAL 16 HB 0.05 -0.01 0.03 -0.04 2.12 2.15 1lgbB1 VAL 16 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 1lgbB1 VAL 16 HG23 0.03 0.03 -0.16 -0.04 0.95 0.81 1lgbB1 PRO 17 HA 0.03 0.02 0.28 -0.51 4.44 4.25 1lgbB1 PRO 17 HB2 0.08 0.18 -0.08 -0.04 2.28 2.41 1lgbB1 PRO 17 HB3 0.08 -0.10 0.13 -0.04 2.02 2.09 1lgbB1 PRO 17 HG2 0.06 0.02 0.09 -0.04 2.03 2.15 1lgbB1 PRO 17 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 1lgbB1 PRO 17 HD2 0.05 0.07 0.17 -0.04 3.68 3.93 1lgbB1 PRO 17 HD3 0.05 0.23 0.20 -0.04 3.65 4.09 1lgbB1 GLU 18 H 0.02 0.06 0.13 -0.55 8.60 8.26 1lgbB1 GLU 18 HA -0.15 0.12 0.49 -0.75 4.29 4.00 1lgbB1 GLU 18 HB2 -0.06 -0.00 0.14 -0.04 2.09 2.13 1lgbB1 GLU 18 HB3 -0.09 -0.06 0.10 -0.04 1.99 1.91 1lgbB1 GLU 18 HG2 -0.55 0.01 -0.07 -0.04 2.34 1.69 1lgbB1 GLU 18 HG3 -0.21 0.02 0.06 -0.04 2.34 2.17 1lgbB1 TRP 19 H 0.18 0.04 -0.01 -0.55 7.97 7.63 1lgbB1 TRP 19 HA 0.01 0.17 0.80 -0.75 4.62 4.84 1lgbB1 TRP 19 HB2 0.00 -0.05 0.11 -0.04 3.23 3.25 1lgbB1 TRP 19 HB3 0.00 0.03 -0.06 -0.04 3.23 3.16 1lgbB1 TRP 19 HD1 0.00 -0.04 -0.01 -0.04 7.22 7.13 1lgbB1 TRP 19 HE1 0.00 -0.00 -0.03 -0.04 10.20 10.12 1lgbB1 TRP 19 HE3 0.01 0.03 0.02 -0.04 7.59 7.60 1lgbB1 TRP 19 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 1lgbB1 TRP 19 HZ3 0.01 0.00 0.01 -0.04 7.13 7.10 1lgbB1 TRP 19 HH2 -0.00 -0.00 -0.00 -0.04 7.19 7.14 1lgbB1 VAL 20 H 0.20 0.28 0.09 -0.55 8.24 8.25 1lgbB1 VAL 20 HA 0.11 0.12 0.76 -0.75 4.13 4.36 1lgbB1 VAL 20 HB 0.05 0.08 -0.06 -0.04 2.12 2.14 1lgbB1 VAL 20 HG13 0.05 0.01 -0.43 -0.04 0.97 0.55 1lgbB1 VAL 20 HG23 0.05 -0.00 -0.13 -0.04 0.95 0.83 1lgbB1 ARG 21 H 0.06 0.17 0.13 -0.55 8.46 8.26 1lgbB1 ARG 21 HA 0.03 0.12 0.71 -0.75 4.34 4.44 1lgbB1 ARG 21 HB2 0.03 -0.02 0.06 -0.04 1.90 1.93 1lgbB1 ARG 21 HB3 0.02 0.05 -0.02 -0.04 1.80 1.81 1lgbB1 ARG 21 HG2 0.03 0.03 0.01 -0.04 1.67 1.69 1lgbB1 ARG 21 HG3 0.05 -0.03 -0.09 -0.04 1.67 1.55 1lgbB1 ARG 21 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1lgbB1 ARG 21 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1lgbB1 ILE 22 H -0.07 0.20 0.12 -0.55 8.25 7.96 1lgbB1 ILE 22 HA -0.04 0.19 0.89 -0.75 4.18 4.46 1lgbB1 ILE 22 HB -0.15 0.03 -0.05 -0.04 1.89 1.68 1lgbB1 ILE 22 HG12 -0.31 -0.05 0.10 -0.04 1.49 1.20 1lgbB1 ILE 22 HG13 -0.25 -0.00 0.04 -0.04 1.21 0.95 1lgbB1 ILE 22 HG23 -0.16 0.01 -0.17 -0.04 0.93 0.58 1lgbB1 ILE 22 HD13 -1.54 0.01 -0.05 -0.04 0.88 -0.74 1lgbB1 GLY 23 H -0.07 0.22 0.14 -0.55 8.43 8.17 1lgbB1 GLY 23 HA2 0.05 0.15 0.72 -0.51 4.01 4.42 1lgbB1 GLY 23 HA3 -0.00 0.06 0.24 -0.51 4.01 3.79 1lgbB1 PHE 24 H -0.00 0.19 0.17 -0.55 8.34 8.15 1lgbB1 PHE 24 HA -0.16 0.16 0.87 -0.75 4.62 4.74 1lgbB1 PHE 24 HB2 -0.29 -0.01 0.13 -0.04 3.15 2.94 1lgbB1 PHE 24 HB3 -0.22 0.00 -0.03 -0.04 3.06 2.77 1lgbB1 PHE 24 HD2 -0.70 0.00 0.01 -0.04 7.28 6.56 1lgbB1 PHE 24 HE2 -1.71 0.01 -0.00 -0.04 7.38 5.64 1lgbB1 PHE 24 HZ -0.60 -0.00 0.02 -0.04 7.32 6.69 1lgbB1 SER 25 H 0.06 0.29 0.11 -0.55 8.46 8.38 1lgbB1 SER 25 HA 0.00 0.08 0.53 -0.75 4.49 4.35 1lgbB1 SER 25 HB2 -0.00 0.09 -0.03 -0.04 3.95 3.96 1lgbB1 SER 25 HB3 -0.01 -0.02 -0.07 -0.04 3.93 3.78 1lgbB1 ALA 26 H -0.05 0.24 0.16 -0.55 8.40 8.21 1lgbB1 ALA 26 HA -0.18 0.16 0.74 -0.75 4.34 4.30 1lgbB1 ALA 26 HB3 -0.38 0.01 0.01 -0.04 1.41 1.01 1lgbB1 THR 27 H -0.17 0.24 0.18 -0.55 8.28 7.98 1lgbB1 THR 27 HA 0.01 0.19 0.71 -0.75 4.39 4.55 1lgbB1 THR 27 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 1lgbB1 THR 27 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 1lgbB1 THR 28 H 0.04 0.29 0.17 -0.55 8.28 8.23 1lgbB1 THR 28 HA 0.12 0.07 0.79 -0.75 4.39 4.61 1lgbB1 THR 28 HB 0.14 0.13 0.07 -0.04 4.32 4.61 1lgbB1 THR 28 HG23 0.18 0.01 0.03 -0.04 1.22 1.41 1lgbB1 GLY 29 H 0.08 0.18 0.13 -0.55 8.43 8.27 1lgbB1 GLY 29 HA2 0.05 0.21 0.87 -0.51 4.01 4.63 1lgbB1 GLY 29 HA3 0.04 -0.05 0.40 -0.51 4.01 3.89 1lgbB1 ALA 30 H 0.03 0.14 0.10 -0.55 8.40 8.12 1lgbB1 ALA 30 HA 0.07 0.15 0.58 -0.75 4.34 4.38 1lgbB1 ALA 30 HB3 0.02 0.00 0.17 -0.04 1.41 1.56 1lgbB1 GLU 31 H 0.10 0.61 -0.96 -0.55 8.60 7.80 1lgbB1 GLU 31 HA -0.26 0.07 0.37 -0.75 4.29 3.71 1lgbB1 GLU 31 HB2 -0.04 -0.12 -0.23 -0.04 2.09 1.66 1lgbB1 GLU 31 HB3 -0.11 0.04 0.02 -0.04 1.99 1.90 1lgbB1 GLU 31 HG2 -0.16 -0.02 0.19 -0.04 2.34 2.31 1lgbB1 GLU 31 HG3 -0.07 0.31 0.13 -0.04 2.34 2.68 1lgbB1 PHE 32 H -0.50 0.23 0.16 -0.55 8.34 7.68 1lgbB1 PHE 32 HA 0.02 0.10 0.56 -0.75 4.62 4.54 1lgbB1 PHE 32 HB2 -0.01 -0.06 0.17 -0.04 3.15 3.20 1lgbB1 PHE 32 HB3 0.00 0.15 -0.06 -0.04 3.06 3.12 1lgbB1 PHE 32 HD2 -0.02 0.06 -0.30 -0.04 7.28 6.98 1lgbB1 PHE 32 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 1lgbB1 PHE 32 HZ -0.01 0.01 -0.05 -0.04 7.32 7.22 1lgbB1 ALA 33 H 0.19 0.42 0.24 -0.55 8.40 8.71 1lgbB1 ALA 33 HA 0.06 0.02 0.31 -0.75 4.34 3.98 1lgbB1 ALA 33 HB3 -0.12 0.07 0.09 -0.04 1.41 1.41 1lgbB1 ALA 34 H -0.12 0.14 0.15 -0.55 8.40 8.02 1lgbB1 ALA 34 HA -0.12 0.13 0.76 -0.75 4.34 4.35 1lgbB1 ALA 34 HB3 -0.07 0.01 0.04 -0.04 1.41 1.36 1lgbB1 HIS 35 H -0.04 0.26 0.15 -0.55 8.41 8.23 1lgbB1 HIS 35 HA -0.04 0.15 0.80 -0.75 4.63 4.79 1lgbB1 HIS 35 HB2 -0.04 -0.02 0.08 -0.04 3.26 3.25 1lgbB1 HIS 35 HB3 -0.06 0.01 -0.01 -0.04 3.20 3.10 1lgbB1 HIS 35 HD2 0.00 0.01 -0.09 -0.04 6.97 6.85 1lgbB1 HIS 35 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 1lgbB1 GLU 36 H -0.02 0.29 0.12 -0.55 8.60 8.44 1lgbB1 GLU 36 HA -0.07 0.15 0.75 -0.75 4.29 4.36 1lgbB1 GLU 36 HB2 -0.05 -0.01 -0.07 -0.04 2.09 1.92 1lgbB1 GLU 36 HB3 -0.05 0.06 -0.01 -0.04 1.99 1.95 1lgbB1 GLU 36 HG2 -0.03 0.18 -0.20 -0.04 2.34 2.24 1lgbB1 GLU 36 HG3 -0.04 -0.13 -0.55 -0.04 2.34 1.58 1lgbB1 VAL 37 H -0.15 0.23 0.14 -0.55 8.24 7.92 1lgbB1 VAL 37 HA -0.25 0.12 0.88 -0.75 4.13 4.12 1lgbB1 VAL 37 HB -0.35 0.00 0.09 -0.04 2.12 1.83 1lgbB1 VAL 37 HG13 -0.54 -0.01 -0.03 -0.04 0.97 0.35 1lgbB1 VAL 37 HG23 -0.91 -0.00 -0.11 -0.04 0.95 -0.11 1lgbB1 LEU 38 H -0.11 0.12 0.18 -0.55 8.37 8.01 1lgbB1 LEU 38 HA -0.03 0.22 0.91 -0.75 4.35 4.68 1lgbB1 LEU 38 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.65 1lgbB1 LEU 38 HB3 -0.00 0.02 -0.03 -0.04 1.64 1.59 1lgbB1 LEU 38 HG -0.02 0.02 0.00 -0.04 1.64 1.61 1lgbB1 LEU 38 HD13 -0.04 0.01 -0.22 -0.04 0.93 0.64 1lgbB1 LEU 38 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1lgbB1 SER 39 H -0.03 0.13 0.15 -0.55 8.46 8.17 1lgbB1 SER 39 HA 0.11 0.17 0.46 -0.75 4.49 4.47 1lgbB1 SER 39 HB2 0.12 -0.05 0.15 -0.04 3.95 4.13 1lgbB1 SER 39 HB3 0.06 0.11 -0.11 -0.04 3.93 3.95 1lgbB1 TRP 40 H 0.28 0.24 0.10 -0.55 7.97 8.05 1lgbB1 TRP 40 HA 0.20 0.02 0.42 -0.75 4.62 4.51 1lgbB1 TRP 40 HB2 0.17 0.13 -0.25 -0.04 3.23 3.24 1lgbB1 TRP 40 HB3 0.15 -0.02 -0.07 -0.04 3.23 3.25 1lgbB1 TRP 40 HD1 0.25 -0.19 0.19 -0.04 7.22 7.43 1lgbB1 TRP 40 HE1 -0.02 0.01 0.00 -0.04 10.20 10.15 1lgbB1 TRP 40 HE3 0.16 -0.02 -0.07 -0.04 7.59 7.62 1lgbB1 TRP 40 HZ2 -0.46 -0.02 -0.18 -0.04 7.44 6.74 1lgbB1 TRP 40 HZ3 0.08 -0.01 -0.02 -0.04 7.13 7.14 1lgbB1 TRP 40 HH2 -0.17 0.16 -0.09 -0.04 7.19 7.05 1lgbB1 TYR 41 H 0.70 0.28 0.19 -0.55 8.29 8.91 1lgbB1 TYR 41 HA 0.04 0.18 0.82 -0.75 4.56 4.85 1lgbB1 TYR 41 HB2 0.13 0.00 -0.08 -0.04 3.06 3.06 1lgbB1 TYR 41 HB3 0.17 0.00 0.02 -0.04 2.98 3.13 1lgbB1 TYR 41 HD2 0.04 0.04 0.03 -0.04 7.15 7.22 1lgbB1 TYR 41 HE2 0.00 0.03 -0.03 -0.04 6.85 6.81 1lgbB1 PHE 42 H -0.38 0.21 0.00 -0.55 8.34 7.61 1lgbB1 PHE 42 HA -0.38 0.03 0.46 -0.75 4.62 3.98 1lgbB1 PHE 42 HB2 -0.44 0.22 -0.03 -0.04 3.15 2.86 1lgbB1 PHE 42 HB3 -0.52 -0.03 -0.09 -0.04 3.06 2.38 1lgbB1 PHE 42 HD2 -0.17 0.01 -0.03 -0.04 7.28 7.05 1lgbB1 PHE 42 HE2 -0.08 0.01 -0.06 -0.04 7.38 7.21 1lgbB1 PHE 42 HZ -0.07 0.03 -0.08 -0.04 7.32 7.16 1lgbB1 ASN 43 H -0.72 0.26 0.11 -0.55 8.53 7.64 1lgbB1 ASN 43 HA -0.40 0.19 0.92 -0.75 4.76 4.71 1lgbB1 ASN 43 HB2 -0.29 0.03 0.00 -0.04 2.88 2.58 1lgbB1 ASN 43 HB3 -0.43 -0.03 0.12 -0.04 2.79 2.41 1lgbB1 ASN 43 HD21 -0.11 0.01 -0.19 -0.04 7.03 6.69 1lgbB1 ASN 43 HD22 -0.16 0.02 0.00 -0.04 7.74 7.56 1lgbB1 SER 44 H -0.38 0.25 0.08 -0.55 8.46 7.87 1lgbB1 SER 44 HA -0.32 0.15 0.97 -0.75 4.49 4.53 1lgbB1 SER 44 HB2 -0.19 0.06 -0.07 -0.04 3.95 3.71 1lgbB1 SER 44 HB3 -0.54 0.02 -0.09 -0.04 3.93 3.29 1lgbB1 GLU 45 H -0.15 0.21 0.14 -0.55 8.60 8.26 1lgbB1 GLU 45 HA -0.09 0.18 0.95 -0.75 4.29 4.58 1lgbB1 GLU 45 HB2 -0.08 -0.02 0.06 -0.04 2.09 2.02 1lgbB1 GLU 45 HB3 -0.06 0.07 -0.03 -0.04 1.99 1.92 1lgbB1 GLU 45 HG2 -0.08 0.06 -0.17 -0.04 2.34 2.11 1lgbB1 GLU 45 HG3 -0.11 -0.06 -0.19 -0.04 2.34 1.94 1lgbB1 LEU 46 H -0.07 0.26 0.17 -0.55 8.37 8.18 1lgbB1 LEU 46 HA -0.08 0.10 0.88 -0.75 4.35 4.49 1lgbB1 LEU 46 HB2 -0.12 -0.03 -0.03 -0.04 1.64 1.43 1lgbB1 LEU 46 HB3 -0.09 0.02 0.09 -0.04 1.64 1.61 1lgbB1 LEU 46 HG -0.08 0.23 -0.13 -0.04 1.64 1.61 1lgbB1 LEU 46 HD13 -0.09 -0.05 0.09 -0.04 0.93 0.84 1lgbB1 LEU 46 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.66 1lgbB1 ALA 47 H -0.06 0.04 0.03 -0.55 8.40 7.87 1lgbB1 ALA 47 HA -0.04 0.06 0.35 -0.75 4.34 3.96 1lgbB1 ALA 47 HB3 -0.03 -0.03 0.05 -0.04 1.41 1.36