============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 4 0.840 32.813 27.983 54.111 -99.200 -91.000 PHE 15 1.000 12.253 43.238 53.751 -99.200 -91.000 TRP 19 1.040 5.532 41.779 37.264 -99.200 -91.000 TRP6 19 1.020 5.893 39.912 35.885 -99.200 -91.000 PHE 24 1.000 25.301 35.705 38.965 -99.200 -91.000 PHE 32 1.000 44.533 44.273 41.712 -99.200 -91.000 HIS 35 0.900 35.353 39.866 42.339 -99.200 -91.000 TRP 40 1.040 22.242 32.687 37.084 -99.200 -91.000 TRP6 40 1.020 21.822 34.769 36.100 -99.200 -91.000 TYR 41 0.840 18.415 25.414 37.750 -99.200 -91.000 PHE 42 1.000 15.361 32.540 38.885 -99.200 -91.000 HIS 43 0.900 11.496 26.032 38.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lobB1 GLU 1 HA -0.02 -0.04 0.09 -0.75 4.29 3.57 1lobB1 GLU 1 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.03 1lobB1 GLU 1 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.03 1lobB1 GLU 1 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 1lobB1 GLU 1 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1lobB1 THR 2 H -0.02 0.30 0.13 -0.55 8.28 8.13 1lobB1 THR 2 HA -0.12 0.09 0.81 -0.75 4.39 4.42 1lobB1 THR 2 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1lobB1 THR 2 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.08 1lobB1 SER 3 H -0.32 0.27 0.15 -0.55 8.46 8.01 1lobB1 SER 3 HA -0.11 0.18 0.85 -0.75 4.49 4.66 1lobB1 SER 3 HB2 -0.11 -0.02 -0.15 -0.04 3.95 3.63 1lobB1 SER 3 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.84 1lobB1 TYR 4 H 0.07 0.31 0.14 -0.55 8.29 8.27 1lobB1 TYR 4 HA 0.01 0.13 0.71 -0.75 4.56 4.66 1lobB1 TYR 4 HB2 0.01 -0.01 0.07 -0.04 3.06 3.09 1lobB1 TYR 4 HB3 0.01 0.03 0.01 -0.04 2.98 2.99 1lobB1 TYR 4 HD2 0.01 -0.00 -0.05 -0.04 7.15 7.07 1lobB1 TYR 4 HE2 0.00 0.01 -0.09 -0.04 6.85 6.73 1lobB1 THR 5 H 0.08 0.29 0.17 -0.55 8.28 8.27 1lobB1 THR 5 HA 0.06 0.17 0.82 -0.75 4.39 4.70 1lobB1 THR 5 HB 0.03 -0.01 -0.05 -0.04 4.32 4.25 1lobB1 THR 5 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 1lobB1 LEU 6 H 0.04 0.39 0.17 -0.55 8.37 8.43 1lobB1 LEU 6 HA 0.03 0.10 0.69 -0.75 4.35 4.41 1lobB1 LEU 6 HB2 0.04 0.05 -0.14 -0.04 1.64 1.55 1lobB1 LEU 6 HB3 0.04 -0.02 0.04 -0.04 1.64 1.65 1lobB1 LEU 6 HG 0.02 -0.01 -0.19 -0.04 1.64 1.42 1lobB1 LEU 6 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 1lobB1 LEU 6 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1lobB1 ASN 7 H 0.02 0.23 0.16 -0.55 8.53 8.39 1lobB1 ASN 7 HA 0.02 0.20 0.90 -0.75 4.76 5.13 1lobB1 ASN 7 HB2 0.02 -0.02 0.06 -0.04 2.88 2.90 1lobB1 ASN 7 HB3 0.02 0.00 -0.04 -0.04 2.79 2.73 1lobB1 ASN 7 HD21 0.02 0.01 -0.00 -0.04 7.03 7.01 1lobB1 ASN 7 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1lobB1 GLU 8 H 0.02 0.31 0.12 -0.55 8.60 8.50 1lobB1 GLU 8 HA 0.02 0.09 0.50 -0.75 4.29 4.14 1lobB1 GLU 8 HB2 0.01 0.07 -0.27 -0.04 2.09 1.86 1lobB1 GLU 8 HB3 0.01 -0.03 -0.13 -0.04 1.99 1.81 1lobB1 GLU 8 HG2 0.00 -0.02 -0.06 -0.04 2.34 2.23 1lobB1 GLU 8 HG3 0.02 0.13 -0.19 -0.04 2.34 2.25 1lobB1 VAL 9 H 0.02 0.17 0.11 -0.55 8.24 7.99 1lobB1 VAL 9 HA 0.03 0.07 0.62 -0.75 4.13 4.09 1lobB1 VAL 9 HB 0.03 0.01 0.17 -0.04 2.12 2.30 1lobB1 VAL 9 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 1lobB1 VAL 9 HG23 0.02 0.00 0.00 -0.04 0.95 0.93 1lobB1 VAL 10 H 0.05 0.20 0.08 -0.55 8.24 8.02 1lobB1 VAL 10 HA 0.15 0.23 0.73 -0.75 4.13 4.47 1lobB1 VAL 10 HB 0.06 -0.02 0.14 -0.04 2.12 2.26 1lobB1 VAL 10 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.91 1lobB1 VAL 10 HG23 0.02 0.03 -0.29 -0.04 0.95 0.67 1lobB1 PRO 11 HA 0.02 0.06 0.61 -0.51 4.44 4.61 1lobB1 PRO 11 HB2 -0.11 -0.01 0.17 -0.04 2.28 2.29 1lobB1 PRO 11 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1lobB1 PRO 11 HG2 -0.04 0.04 0.07 -0.04 2.03 2.06 1lobB1 PRO 11 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 1lobB1 PRO 11 HD2 0.19 0.21 0.05 -0.04 3.68 4.09 1lobB1 PRO 11 HD3 0.07 0.09 -0.13 -0.04 3.65 3.64 1lobB1 LEU 12 H 0.06 0.46 0.32 -0.55 8.37 8.66 1lobB1 LEU 12 HA 0.20 0.03 0.28 -0.75 4.35 4.10 1lobB1 LEU 12 HB2 0.03 -0.01 0.22 -0.04 1.64 1.84 1lobB1 LEU 12 HB3 0.03 0.07 0.00 -0.04 1.64 1.70 1lobB1 LEU 12 HG 0.08 -0.00 0.05 -0.04 1.64 1.72 1lobB1 LEU 12 HD13 0.09 0.01 0.06 -0.04 0.93 1.05 1lobB1 LEU 12 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1lobB1 LYS 13 H -0.04 0.04 -0.28 -0.55 8.42 7.58 1lobB1 LYS 13 HA -0.05 0.13 0.30 -0.75 4.32 3.95 1lobB1 LYS 13 HB2 -0.05 -0.01 0.08 -0.04 1.87 1.84 1lobB1 LYS 13 HB3 -0.07 -0.06 0.02 -0.04 1.79 1.64 1lobB1 LYS 13 HG2 -0.08 0.07 -0.28 -0.04 1.46 1.13 1lobB1 LYS 13 HG3 -0.06 0.00 0.02 -0.04 1.46 1.39 1lobB1 LYS 13 HD2 -0.06 -0.04 -0.04 -0.04 1.69 1.51 1lobB1 LYS 13 HD3 -0.06 0.01 -0.06 -0.04 1.68 1.54 1lobB1 LYS 13 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1lobB1 LYS 13 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1lobB1 GLU 14 H -0.28 0.61 -0.26 -0.55 8.60 8.12 1lobB1 GLU 14 HA -0.21 0.12 0.66 -0.75 4.29 4.11 1lobB1 GLU 14 HB2 -1.13 0.06 0.02 -0.04 2.09 1.00 1lobB1 GLU 14 HB3 -0.52 -0.03 0.06 -0.04 1.99 1.46 1lobB1 GLU 14 HG2 -0.24 -0.04 0.02 -0.04 2.34 2.04 1lobB1 GLU 14 HG3 -0.28 -0.04 0.02 -0.04 2.34 2.01 1lobB1 PHE 15 H -0.14 0.33 -0.11 -0.55 8.34 7.87 1lobB1 PHE 15 HA 0.00 0.17 0.86 -0.75 4.62 4.89 1lobB1 PHE 15 HB2 -0.00 0.00 0.06 -0.04 3.15 3.17 1lobB1 PHE 15 HB3 0.00 -0.03 -0.01 -0.04 3.06 2.98 1lobB1 PHE 15 HD2 -0.00 0.01 -0.18 -0.04 7.28 7.07 1lobB1 PHE 15 HE2 0.00 -0.04 -0.10 -0.04 7.38 7.19 1lobB1 PHE 15 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 1lobB1 VAL 16 H 0.09 0.43 0.14 -0.55 8.24 8.35 1lobB1 VAL 16 HA 0.07 0.10 0.62 -0.75 4.13 4.17 1lobB1 VAL 16 HB 0.10 -0.08 0.07 -0.04 2.12 2.17 1lobB1 VAL 16 HG13 0.03 0.04 -0.14 -0.04 0.97 0.86 1lobB1 VAL 16 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.92 1lobB1 PRO 17 HA 0.04 0.09 0.49 -0.51 4.44 4.55 1lobB1 PRO 17 HB2 0.10 0.08 0.08 -0.04 2.28 2.50 1lobB1 PRO 17 HB3 0.07 -0.01 0.14 -0.04 2.02 2.18 1lobB1 PRO 17 HG2 0.06 0.07 0.10 -0.04 2.03 2.22 1lobB1 PRO 17 HG3 0.05 0.03 0.08 -0.04 2.03 2.16 1lobB1 PRO 17 HD2 0.05 0.07 0.08 -0.04 3.68 3.84 1lobB1 PRO 17 HD3 0.05 0.12 0.22 -0.04 3.65 4.00 1lobB1 GLU 18 H 0.06 0.09 0.14 -0.55 8.60 8.34 1lobB1 GLU 18 HA -0.09 0.09 0.41 -0.75 4.29 3.95 1lobB1 GLU 18 HB2 0.10 -0.05 0.11 -0.04 2.09 2.20 1lobB1 GLU 18 HB3 -0.22 -0.00 -0.06 -0.04 1.99 1.66 1lobB1 GLU 18 HG2 -0.07 -0.01 0.04 -0.04 2.34 2.27 1lobB1 GLU 18 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 1lobB1 TRP 19 H 0.23 0.07 -0.10 -0.55 7.97 7.63 1lobB1 TRP 19 HA 0.00 0.15 0.80 -0.75 4.62 4.82 1lobB1 TRP 19 HB2 -0.00 -0.04 0.08 -0.04 3.23 3.22 1lobB1 TRP 19 HB3 -0.00 0.05 -0.07 -0.04 3.23 3.17 1lobB1 TRP 19 HD1 -0.00 -0.05 -0.05 -0.04 7.22 7.08 1lobB1 TRP 19 HE1 -0.00 -0.00 -0.05 -0.04 10.20 10.11 1lobB1 TRP 19 HE3 -0.01 0.04 0.03 -0.04 7.59 7.61 1lobB1 TRP 19 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 1lobB1 TRP 19 HZ3 -0.00 -0.00 0.01 -0.04 7.13 7.09 1lobB1 TRP 19 HH2 -0.00 -0.01 -0.00 -0.04 7.19 7.13 1lobB1 VAL 20 H 0.17 0.19 0.08 -0.55 8.24 8.12 1lobB1 VAL 20 HA 0.09 0.17 0.83 -0.75 4.13 4.46 1lobB1 VAL 20 HB 0.03 0.11 0.02 -0.04 2.12 2.24 1lobB1 VAL 20 HG13 0.04 0.01 -0.30 -0.04 0.97 0.68 1lobB1 VAL 20 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 1lobB1 ARG 21 H 0.04 0.18 0.15 -0.55 8.46 8.27 1lobB1 ARG 21 HA 0.01 0.18 0.77 -0.75 4.34 4.55 1lobB1 ARG 21 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 1lobB1 ARG 21 HB3 0.01 0.07 -0.01 -0.04 1.80 1.83 1lobB1 ARG 21 HG2 0.01 0.03 0.17 -0.04 1.67 1.84 1lobB1 ARG 21 HG3 0.03 -0.01 -0.06 -0.04 1.67 1.59 1lobB1 ARG 21 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 1lobB1 ARG 21 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1lobB1 ILE 22 H -0.06 0.18 0.11 -0.55 8.25 7.93 1lobB1 ILE 22 HA -0.05 0.23 0.93 -0.75 4.18 4.54 1lobB1 ILE 22 HB -0.08 0.03 0.01 -0.04 1.89 1.81 1lobB1 ILE 22 HG12 -0.34 -0.02 -0.01 -0.04 1.49 1.09 1lobB1 ILE 22 HG13 -0.07 0.01 -0.08 -0.04 1.21 1.02 1lobB1 ILE 22 HG23 -0.10 0.00 -0.17 -0.04 0.93 0.62 1lobB1 ILE 22 HD13 -0.91 0.00 -0.09 -0.04 0.88 -0.16 1lobB1 GLY 23 H -0.16 0.30 0.17 -0.55 8.43 8.19 1lobB1 GLY 23 HA2 -0.30 0.05 0.42 -0.51 4.01 3.68 1lobB1 GLY 23 HA3 -0.10 0.08 0.30 -0.51 4.01 3.79 1lobB1 PHE 24 H -0.11 0.23 0.18 -0.55 8.34 8.08 1lobB1 PHE 24 HA -0.17 0.23 1.04 -0.75 4.62 4.96 1lobB1 PHE 24 HB2 -0.23 -0.02 0.01 -0.04 3.15 2.87 1lobB1 PHE 24 HB3 -0.19 0.09 0.03 -0.04 3.06 2.94 1lobB1 PHE 24 HD2 -0.42 0.02 -0.01 -0.04 7.28 6.84 1lobB1 PHE 24 HE2 -1.00 0.00 -0.05 -0.04 7.38 6.29 1lobB1 PHE 24 HZ -1.18 -0.00 -0.02 -0.04 7.32 6.07 1lobB1 SER 25 H 0.04 0.27 0.21 -0.55 8.46 8.43 1lobB1 SER 25 HA -0.00 0.21 0.69 -0.75 4.49 4.63 1lobB1 SER 25 HB2 -0.03 0.02 0.09 -0.04 3.95 3.99 1lobB1 SER 25 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.86 1lobB1 ALA 26 H -0.06 0.39 0.21 -0.55 8.40 8.38 1lobB1 ALA 26 HA -0.21 0.09 0.39 -0.75 4.34 3.85 1lobB1 ALA 26 HB3 -0.34 0.03 0.02 -0.04 1.41 1.08 1lobB1 THR 27 H -0.28 0.27 0.19 -0.55 8.28 7.91 1lobB1 THR 27 HA -0.05 0.19 0.90 -0.75 4.39 4.68 1lobB1 THR 27 HB -0.02 0.13 0.11 -0.04 4.32 4.50 1lobB1 THR 27 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.99 1lobB1 THR 28 H 0.02 0.28 0.26 -0.55 8.28 8.30 1lobB1 THR 28 HA 0.10 0.13 0.59 -0.75 4.39 4.46 1lobB1 THR 28 HB 0.18 0.16 0.21 -0.04 4.32 4.83 1lobB1 THR 28 HG23 0.21 -0.03 0.01 -0.04 1.22 1.37 1lobB1 GLY 29 H 0.08 0.54 0.11 -0.55 8.43 8.61 1lobB1 GLY 29 HA2 0.03 0.19 0.85 -0.51 4.01 4.57 1lobB1 GLY 29 HA3 0.03 -0.06 0.36 -0.51 4.01 3.83 1lobB1 ALA 30 H 0.04 0.11 0.17 -0.55 8.40 8.17 1lobB1 ALA 30 HA 0.06 0.15 0.59 -0.75 4.34 4.39 1lobB1 ALA 30 HB3 0.03 -0.00 0.09 -0.04 1.41 1.50 1lobB1 GLU 31 H 0.06 -0.04 -0.04 -0.55 8.60 8.03 1lobB1 GLU 31 HA 0.06 0.26 0.87 -0.75 4.29 4.73 1lobB1 GLU 31 HB2 -0.01 -0.05 0.01 -0.04 2.09 2.00 1lobB1 GLU 31 HB3 -0.12 0.03 0.11 -0.04 1.99 1.98 1lobB1 GLU 31 HG2 -0.02 0.15 -0.01 -0.04 2.34 2.43 1lobB1 GLU 31 HG3 0.00 -0.12 -0.18 -0.04 2.34 2.01 1lobB1 PHE 32 H -0.43 0.28 0.18 -0.55 8.34 7.82 1lobB1 PHE 32 HA 0.04 0.12 0.90 -0.75 4.62 4.93 1lobB1 PHE 32 HB2 0.01 0.00 -0.01 -0.04 3.15 3.12 1lobB1 PHE 32 HB3 0.01 0.09 -0.35 -0.04 3.06 2.77 1lobB1 PHE 32 HD2 -0.01 0.01 -0.28 -0.04 7.28 6.96 1lobB1 PHE 32 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1lobB1 PHE 32 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 1lobB1 ALA 33 H 0.21 0.39 0.21 -0.55 8.40 8.66 1lobB1 ALA 33 HA 0.01 0.06 0.41 -0.75 4.34 4.07 1lobB1 ALA 33 HB3 -0.24 0.05 -0.01 -0.04 1.41 1.17 1lobB1 ALA 34 H -0.06 0.13 0.13 -0.55 8.40 8.05 1lobB1 ALA 34 HA 0.01 0.09 0.60 -0.75 4.34 4.29 1lobB1 ALA 34 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1lobB1 HIS 35 H 0.08 0.23 0.09 -0.55 8.41 8.26 1lobB1 HIS 35 HA -0.04 0.16 0.83 -0.75 4.63 4.83 1lobB1 HIS 35 HB2 -0.04 -0.03 0.10 -0.04 3.26 3.26 1lobB1 HIS 35 HB3 -0.06 0.03 -0.02 -0.04 3.20 3.10 1lobB1 HIS 35 HD2 0.01 0.02 -0.09 -0.04 6.97 6.86 1lobB1 HIS 35 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 1lobB1 GLU 36 H -0.03 0.29 0.12 -0.55 8.60 8.43 1lobB1 GLU 36 HA -0.05 0.20 0.97 -0.75 4.29 4.66 1lobB1 GLU 36 HB2 -0.03 -0.01 -0.08 -0.04 2.09 1.93 1lobB1 GLU 36 HB3 -0.03 0.08 -0.10 -0.04 1.99 1.90 1lobB1 GLU 36 HG2 -0.01 0.09 -0.19 -0.04 2.34 2.18 1lobB1 GLU 36 HG3 -0.02 -0.17 -0.57 -0.04 2.34 1.55 1lobB1 VAL 37 H -0.11 0.25 0.15 -0.55 8.24 7.97 1lobB1 VAL 37 HA -0.19 0.11 0.84 -0.75 4.13 4.14 1lobB1 VAL 37 HB -0.28 0.01 0.08 -0.04 2.12 1.89 1lobB1 VAL 37 HG13 -0.39 -0.00 -0.09 -0.04 0.97 0.45 1lobB1 VAL 37 HG23 -0.75 0.00 -0.17 -0.04 0.95 -0.01 1lobB1 LEU 38 H -0.05 0.13 0.16 -0.55 8.37 8.07 1lobB1 LEU 38 HA 0.01 0.17 0.81 -0.75 4.35 4.59 1lobB1 LEU 38 HB2 0.00 -0.01 0.13 -0.04 1.64 1.73 1lobB1 LEU 38 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 1lobB1 LEU 38 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 1lobB1 LEU 38 HD13 -0.02 0.02 -0.32 -0.04 0.93 0.56 1lobB1 LEU 38 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1lobB1 SER 39 H 0.06 0.23 0.18 -0.55 8.46 8.38 1lobB1 SER 39 HA 0.15 0.17 0.52 -0.75 4.49 4.58 1lobB1 SER 39 HB2 0.15 -0.01 0.04 -0.04 3.95 4.09 1lobB1 SER 39 HB3 0.09 0.12 -0.05 -0.04 3.93 4.05 1lobB1 TRP 40 H 0.31 0.37 0.14 -0.55 7.97 8.24 1lobB1 TRP 40 HA 0.20 0.13 0.78 -0.75 4.62 4.98 1lobB1 TRP 40 HB2 0.24 0.02 -0.32 -0.04 3.23 3.12 1lobB1 TRP 40 HB3 0.16 -0.01 -0.03 -0.04 3.23 3.32 1lobB1 TRP 40 HD1 0.19 -0.01 0.07 -0.04 7.22 7.43 1lobB1 TRP 40 HE1 -0.06 0.01 -0.10 -0.04 10.20 10.02 1lobB1 TRP 40 HE3 0.18 -0.00 -0.08 -0.04 7.59 7.64 1lobB1 TRP 40 HZ2 -0.43 -0.02 -0.18 -0.04 7.44 6.77 1lobB1 TRP 40 HZ3 0.02 0.01 -0.03 -0.04 7.13 7.09 1lobB1 TRP 40 HH2 -0.24 0.14 -0.10 -0.04 7.19 6.95 1lobB1 TYR 41 H 0.51 0.35 0.20 -0.55 8.29 8.80 1lobB1 TYR 41 HA 0.01 0.12 0.71 -0.75 4.56 4.65 1lobB1 TYR 41 HB2 0.08 0.05 -0.00 -0.04 3.06 3.15 1lobB1 TYR 41 HB3 0.14 -0.03 0.00 -0.04 2.98 3.05 1lobB1 TYR 41 HD2 0.06 -0.00 -0.02 -0.04 7.15 7.15 1lobB1 TYR 41 HE2 0.02 0.02 -0.10 -0.04 6.85 6.75 1lobB1 PHE 42 H -0.39 0.30 0.17 -0.55 8.34 7.86 1lobB1 PHE 42 HA -0.51 0.15 0.79 -0.75 4.62 4.30 1lobB1 PHE 42 HB2 -0.41 0.03 -0.23 -0.04 3.15 2.50 1lobB1 PHE 42 HB3 -0.45 -0.01 -0.04 -0.04 3.06 2.53 1lobB1 PHE 42 HD2 -0.11 0.01 -0.12 -0.04 7.28 7.01 1lobB1 PHE 42 HE2 -0.08 -0.00 -0.08 -0.04 7.38 7.18 1lobB1 PHE 42 HZ -0.08 0.00 -0.09 -0.04 7.32 7.11 1lobB1 HIS 43 H -0.92 0.33 0.12 -0.55 8.41 7.39 1lobB1 HIS 43 HA -0.29 0.12 0.68 -0.75 4.63 4.38 1lobB1 HIS 43 HB2 -0.03 0.05 -0.13 -0.04 3.26 3.11 1lobB1 HIS 43 HB3 -0.16 -0.03 0.04 -0.04 3.20 3.00 1lobB1 HIS 43 HD2 -0.04 0.00 0.13 -0.04 6.97 7.01 1lobB1 HIS 43 HE1 -0.03 -0.04 -0.13 -0.04 7.75 7.50 1lobB1 SER 44 H -0.54 0.22 0.15 -0.55 8.46 7.75 1lobB1 SER 44 HA -0.51 0.20 0.77 -0.75 4.49 4.19 1lobB1 SER 44 HB2 -0.17 0.02 0.04 -0.04 3.95 3.80 1lobB1 SER 44 HB3 -0.28 0.02 0.00 -0.04 3.93 3.63 1lobB1 GLU 45 H -0.23 0.32 0.12 -0.55 8.60 8.26 1lobB1 GLU 45 HA -0.13 0.14 0.64 -0.75 4.29 4.19 1lobB1 GLU 45 HB2 -0.10 0.04 -0.16 -0.04 2.09 1.83 1lobB1 GLU 45 HB3 -0.08 -0.02 0.04 -0.04 1.99 1.90 1lobB1 GLU 45 HG2 -0.04 0.00 -0.22 -0.04 2.34 2.05 1lobB1 GLU 45 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 1lobB1 LEU 46 H -0.08 0.31 0.09 -0.55 8.37 8.15 1lobB1 LEU 46 HA -0.08 0.15 0.87 -0.75 4.35 4.53 1lobB1 LEU 46 HB2 -0.13 0.04 0.01 -0.04 1.64 1.52 1lobB1 LEU 46 HB3 -0.11 0.01 0.14 -0.04 1.64 1.64 1lobB1 LEU 46 HG -0.08 -0.07 -0.28 -0.04 1.64 1.17 1lobB1 LEU 46 HD13 -0.10 -0.00 0.04 -0.04 0.93 0.83 1lobB1 LEU 46 HD23 -0.19 0.02 -0.01 -0.04 0.89 0.67 1lobB1 ALA 47 H -0.05 0.16 -0.01 -0.55 8.40 7.96 1lobB1 ALA 47 HA -0.02 0.21 0.58 -0.75 4.34 4.36 1lobB1 ALA 47 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41