============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 18 1.040 6.359 -7.068 -4.300 -99.200 -91.000 TRP6 18 1.020 5.752 -4.763 -4.080 -99.200 -91.000 PHE 24 1.000 7.489 4.068 -9.600 -99.200 -91.000 PHE 27 1.000 0.220 1.556 -8.673 -99.200 -91.000 TRP 40 1.040 -2.893 12.137 -8.107 -99.200 -91.000 TRP6 40 1.020 -1.534 13.311 -6.524 -99.200 -91.000 TRP 59 1.040 -12.147 6.359 -8.913 -99.200 -91.000 TRP6 59 1.020 -13.749 4.708 -8.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lv3A1 MET 1 H 0.01 0.00 -0.02 -0.55 8.47 7.91 1lv3A1 MET 1 HA 0.01 -0.08 0.22 -0.75 4.52 3.91 1lv3A1 MET 1 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 1lv3A1 MET 1 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 1lv3A1 MET 1 HG2 0.01 -0.09 -0.11 -0.04 2.63 2.40 1lv3A1 MET 1 HG3 0.01 0.00 0.00 -0.04 2.56 2.53 1lv3A1 MET 1 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 1lv3A1 SER 2 H 0.01 0.16 0.01 -0.55 8.46 8.10 1lv3A1 SER 2 HA 0.01 0.20 0.60 -0.75 4.49 4.55 1lv3A1 SER 2 HB2 0.01 -0.04 0.12 -0.04 3.95 4.00 1lv3A1 SER 2 HB3 0.01 0.02 0.19 -0.04 3.93 4.11 1lv3A1 GLU 3 H 0.02 0.20 -0.97 -0.55 8.60 7.30 1lv3A1 GLU 3 HA 0.02 -0.01 0.32 -0.75 4.29 3.86 1lv3A1 GLU 3 HB2 0.02 -0.02 -0.01 -0.04 2.09 2.04 1lv3A1 GLU 3 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 1lv3A1 GLU 3 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 1lv3A1 GLU 3 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.26 1lv3A1 THR 4 H 0.03 0.13 0.15 -0.55 8.28 8.03 1lv3A1 THR 4 HA 0.05 0.17 0.85 -0.75 4.39 4.70 1lv3A1 THR 4 HB 0.03 -0.06 0.21 -0.04 4.32 4.46 1lv3A1 THR 4 HG23 0.03 0.01 -0.02 -0.04 1.22 1.20 1lv3A1 ILE 5 H 0.12 0.22 0.07 -0.55 8.25 8.11 1lv3A1 ILE 5 HA 0.06 0.08 0.52 -0.75 4.18 4.08 1lv3A1 ILE 5 HB 0.04 0.02 -0.03 -0.04 1.89 1.88 1lv3A1 ILE 5 HG12 0.20 0.07 0.03 -0.04 1.49 1.75 1lv3A1 ILE 5 HG13 0.38 -0.05 -0.02 -0.04 1.21 1.48 1lv3A1 ILE 5 HG23 0.04 0.00 -0.08 -0.04 0.93 0.86 1lv3A1 ILE 5 HD13 0.07 0.00 -0.08 -0.04 0.88 0.82 1lv3A1 THR 6 H 0.04 0.17 0.13 -0.55 8.28 8.07 1lv3A1 THR 6 HA 0.15 0.07 1.00 -0.75 4.39 4.86 1lv3A1 THR 6 HB 0.05 0.01 -0.33 -0.04 4.32 4.01 1lv3A1 THR 6 HG23 0.06 0.01 -0.26 -0.04 1.22 0.99 1lv3A1 VAL 7 H 0.18 0.42 0.13 -0.55 8.24 8.42 1lv3A1 VAL 7 HA -0.12 0.04 0.65 -0.75 4.13 3.95 1lv3A1 VAL 7 HB -0.32 -0.05 0.03 -0.04 2.12 1.73 1lv3A1 VAL 7 HG13 0.22 -0.01 0.02 -0.04 0.97 1.16 1lv3A1 VAL 7 HG23 -0.30 0.01 -0.04 -0.04 0.95 0.58 1lv3A1 ASN 8 H -0.11 0.14 0.17 -0.55 8.53 8.19 1lv3A1 ASN 8 HA -0.04 0.16 0.72 -0.75 4.76 4.85 1lv3A1 ASN 8 HB2 -0.05 0.03 0.05 -0.04 2.88 2.86 1lv3A1 ASN 8 HB3 -0.07 0.03 -0.10 -0.04 2.79 2.60 1lv3A1 ASN 8 HD21 -0.01 0.02 -0.41 -0.04 7.03 6.59 1lv3A1 ASN 8 HD22 -0.03 0.08 -0.22 -0.04 7.74 7.53 1lv3A1 CYS 9 H -0.04 0.71 0.33 -0.55 8.50 8.95 1lv3A1 CYS 9 HA -0.35 0.12 0.54 -0.75 4.58 4.14 1lv3A1 CYS 9 HB2 0.02 0.18 0.26 -0.04 2.97 3.39 1lv3A1 CYS 9 HB3 0.02 -0.21 0.31 -0.04 2.97 3.04 1lv3A1 PRO 10 HA -0.04 0.16 0.39 -0.51 4.44 4.44 1lv3A1 PRO 10 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 1lv3A1 PRO 10 HB3 -0.08 0.06 0.09 -0.04 2.02 2.05 1lv3A1 PRO 10 HG2 0.07 0.03 0.03 -0.04 2.03 2.12 1lv3A1 PRO 10 HG3 -0.27 0.08 0.08 -0.04 2.03 1.88 1lv3A1 PRO 10 HD2 -0.85 -0.06 0.24 -0.04 3.68 2.97 1lv3A1 PRO 10 HD3 -0.59 0.39 0.36 -0.04 3.65 3.76 1lv3A1 THR 11 H 0.14 -0.07 -0.24 -0.55 8.28 7.57 1lv3A1 THR 11 HA 0.13 0.18 0.50 -0.75 4.39 4.44 1lv3A1 THR 11 HB 0.20 -0.24 0.07 -0.04 4.32 4.31 1lv3A1 THR 11 HG23 0.10 0.02 -0.12 -0.04 1.22 1.17 1lv3A1 CYS 12 H 0.08 -0.18 -0.07 -0.55 8.50 7.78 1lv3A1 CYS 12 HA 0.05 0.31 0.81 -0.75 4.58 5.00 1lv3A1 CYS 12 HB2 0.03 0.08 -0.01 -0.04 2.97 3.03 1lv3A1 CYS 12 HB3 0.05 -0.06 -0.08 -0.04 2.97 2.83 1lv3A1 GLY 13 H 0.03 -0.12 -0.04 -0.55 8.43 7.74 1lv3A1 GLY 13 HA2 -0.00 0.15 0.33 -0.51 4.01 3.98 1lv3A1 GLY 13 HA3 0.01 0.18 0.69 -0.51 4.01 4.38 1lv3A1 LYS 14 H -0.00 0.08 0.23 -0.55 8.42 8.17 1lv3A1 LYS 14 HA 0.01 0.21 0.80 -0.75 4.32 4.58 1lv3A1 LYS 14 HB2 0.02 -0.01 -0.23 -0.04 1.87 1.61 1lv3A1 LYS 14 HB3 0.03 -0.10 0.04 -0.04 1.79 1.71 1lv3A1 LYS 14 HG2 0.01 0.02 0.08 -0.04 1.46 1.54 1lv3A1 LYS 14 HG3 0.01 0.00 -0.03 -0.04 1.46 1.41 1lv3A1 LYS 14 HD2 0.03 -0.12 -0.13 -0.04 1.69 1.43 1lv3A1 LYS 14 HD3 0.03 0.24 -0.30 -0.04 1.68 1.61 1lv3A1 LYS 14 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1lv3A1 LYS 14 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1lv3A1 THR 15 H 0.01 0.18 0.08 -0.55 8.28 8.01 1lv3A1 THR 15 HA 0.01 0.04 0.39 -0.75 4.39 4.08 1lv3A1 THR 15 HB 0.02 -0.01 0.12 -0.04 4.32 4.41 1lv3A1 THR 15 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 1lv3A1 VAL 16 H 0.04 0.63 0.22 -0.55 8.24 8.58 1lv3A1 VAL 16 HA 0.07 0.06 0.90 -0.75 4.13 4.41 1lv3A1 VAL 16 HB 0.13 0.12 0.15 -0.04 2.12 2.47 1lv3A1 VAL 16 HG13 0.16 0.06 -0.03 -0.04 0.97 1.12 1lv3A1 VAL 16 HG23 0.08 -0.11 -0.39 -0.04 0.95 0.49 1lv3A1 VAL 17 H 0.07 0.10 0.09 -0.55 8.24 7.95 1lv3A1 VAL 17 HA 0.10 0.01 0.39 -0.75 4.13 3.88 1lv3A1 VAL 17 HB 0.04 0.01 0.10 -0.04 2.12 2.24 1lv3A1 VAL 17 HG13 0.03 -0.03 -0.04 -0.04 0.97 0.88 1lv3A1 VAL 17 HG23 0.04 0.05 -0.04 -0.04 0.95 0.96 1lv3A1 TRP 18 H 0.22 0.65 0.49 -0.55 7.97 8.78 1lv3A1 TRP 18 HA -0.00 0.13 0.86 -0.75 4.62 4.86 1lv3A1 TRP 18 HB2 -0.02 -0.11 -0.01 -0.04 3.23 3.05 1lv3A1 TRP 18 HB3 -0.01 0.11 -0.09 -0.04 3.23 3.20 1lv3A1 TRP 18 HD1 -0.01 -0.02 -0.15 -0.04 7.22 6.99 1lv3A1 TRP 18 HE1 -0.01 0.01 -0.00 -0.04 10.20 10.16 1lv3A1 TRP 18 HE3 -0.01 0.18 -0.27 -0.04 7.59 7.45 1lv3A1 TRP 18 HZ2 -0.01 0.01 0.01 -0.04 7.44 7.40 1lv3A1 TRP 18 HZ3 0.00 -0.02 -0.14 -0.04 7.13 6.93 1lv3A1 TRP 18 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.15 1lv3A1 GLY 19 H -1.65 0.19 0.08 -0.55 8.43 6.51 1lv3A1 GLY 19 HA2 -0.41 0.03 0.36 -0.51 4.01 3.47 1lv3A1 GLY 19 HA3 -0.17 0.16 0.92 -0.51 4.01 4.42 1lv3A1 GLU 20 H -0.15 0.20 -0.10 -0.55 8.60 8.01 1lv3A1 GLU 20 HA -0.20 0.15 0.48 -0.75 4.29 3.97 1lv3A1 GLU 20 HB2 -0.13 -0.04 -0.31 -0.04 2.09 1.56 1lv3A1 GLU 20 HB3 -0.09 -0.00 0.17 -0.04 1.99 2.03 1lv3A1 GLU 20 HG2 -0.16 0.09 0.15 -0.04 2.34 2.38 1lv3A1 GLU 20 HG3 -0.10 -0.04 0.02 -0.04 2.34 2.19 1lv3A1 ILE 21 H -0.11 0.06 -0.09 -0.55 8.25 7.55 1lv3A1 ILE 21 HA -0.04 0.22 0.90 -0.75 4.18 4.51 1lv3A1 ILE 21 HB -0.02 -0.06 0.01 -0.04 1.89 1.78 1lv3A1 ILE 21 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.41 1lv3A1 ILE 21 HG13 -0.03 0.13 -0.29 -0.04 1.21 0.98 1lv3A1 ILE 21 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.79 1lv3A1 ILE 21 HD13 -0.03 -0.06 -0.11 -0.04 0.88 0.64 1lv3A1 SER 22 H -0.04 -0.00 0.01 -0.55 8.46 7.89 1lv3A1 SER 22 HA 0.01 0.19 0.66 -0.75 4.49 4.59 1lv3A1 SER 22 HB2 0.03 0.07 -0.02 -0.04 3.95 3.99 1lv3A1 SER 22 HB3 0.06 -0.08 -0.09 -0.04 3.93 3.78 1lv3A1 PRO 23 HA -0.01 0.13 0.45 -0.51 4.44 4.51 1lv3A1 PRO 23 HB2 0.12 0.03 -0.02 -0.04 2.28 2.37 1lv3A1 PRO 23 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 1lv3A1 PRO 23 HG2 0.11 0.05 0.08 -0.04 2.03 2.22 1lv3A1 PRO 23 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 1lv3A1 PRO 23 HD2 0.07 0.09 0.18 -0.04 3.68 3.98 1lv3A1 PRO 23 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 1lv3A1 PHE 24 H 0.18 0.11 -0.17 -0.55 8.34 7.91 1lv3A1 PHE 24 HA 0.03 0.17 0.76 -0.75 4.62 4.82 1lv3A1 PHE 24 HB2 0.03 -0.12 0.00 -0.04 3.15 3.02 1lv3A1 PHE 24 HB3 0.07 0.21 0.09 -0.04 3.06 3.39 1lv3A1 PHE 24 HD2 0.08 0.19 -0.26 -0.04 7.28 7.25 1lv3A1 PHE 24 HE2 0.00 -0.04 -0.14 -0.04 7.38 7.16 1lv3A1 PHE 24 HZ -0.05 -0.07 -0.09 -0.04 7.32 7.07 1lv3A1 ARG 25 H -0.09 0.19 -0.37 -0.55 8.46 7.64 1lv3A1 ARG 25 HA 0.09 0.19 0.31 -0.75 4.34 4.17 1lv3A1 ARG 25 HB2 -0.40 0.03 0.09 -0.04 1.90 1.58 1lv3A1 ARG 25 HB3 -0.59 -0.10 0.01 -0.04 1.80 1.08 1lv3A1 ARG 25 HG2 -0.67 -0.25 -0.12 -0.04 1.67 0.60 1lv3A1 ARG 25 HG3 -0.14 0.33 0.02 -0.04 1.67 1.84 1lv3A1 ARG 25 HD2 -0.17 -0.38 -0.11 -0.04 3.22 2.51 1lv3A1 ARG 25 HD3 -0.16 0.06 -0.18 -0.04 3.22 2.90 1lv3A1 PRO 26 HA 0.40 -0.00 0.45 -0.51 4.44 4.78 1lv3A1 PRO 26 HB2 0.46 -0.00 -0.02 -0.04 2.28 2.67 1lv3A1 PRO 26 HB3 0.55 -0.00 0.05 -0.04 2.02 2.58 1lv3A1 PRO 26 HG2 -0.07 0.02 0.04 -0.04 2.03 1.98 1lv3A1 PRO 26 HG3 0.15 0.03 0.04 -0.04 2.03 2.20 1lv3A1 PRO 26 HD2 -0.14 0.01 -0.09 -0.04 3.68 3.42 1lv3A1 PRO 26 HD3 -0.11 0.07 0.10 -0.04 3.65 3.67 1lv3A1 PHE 27 H -0.00 0.09 0.07 -0.55 8.34 7.94 1lv3A1 PHE 27 HA 0.12 -0.14 0.37 -0.75 4.62 4.21 1lv3A1 PHE 27 HB2 0.37 0.37 -0.01 -0.04 3.15 3.84 1lv3A1 PHE 27 HB3 0.15 -0.20 0.13 -0.04 3.06 3.11 1lv3A1 PHE 27 HD2 0.10 -0.10 -0.28 -0.04 7.28 6.95 1lv3A1 PHE 27 HE2 0.04 0.03 -0.08 -0.04 7.38 7.33 1lv3A1 PHE 27 HZ 0.02 0.08 -0.02 -0.04 7.32 7.36 1lv3A1 CYS 28 H 0.21 -0.09 0.18 -0.55 8.50 8.25 1lv3A1 CYS 28 HA 0.13 0.30 0.65 -0.75 4.58 4.91 1lv3A1 CYS 28 HB2 0.02 0.05 0.02 -0.04 2.97 3.03 1lv3A1 CYS 28 HB3 0.06 0.02 0.02 -0.04 2.97 3.03 1lv3A1 SER 29 H 0.03 -0.05 0.12 -0.55 8.46 8.01 1lv3A1 SER 29 HA -0.59 0.31 0.81 -0.75 4.49 4.27 1lv3A1 SER 29 HB2 -0.10 0.04 -0.08 -0.04 3.95 3.77 1lv3A1 SER 29 HB3 -0.14 -0.23 -0.01 -0.04 3.93 3.50 1lv3A1 LYS 30 H -0.46 0.23 0.14 -0.55 8.42 7.77 1lv3A1 LYS 30 HA -0.02 0.17 0.48 -0.75 4.32 4.20 1lv3A1 LYS 30 HB2 -0.19 0.02 0.15 -0.04 1.87 1.81 1lv3A1 LYS 30 HB3 -0.15 0.04 -0.04 -0.04 1.79 1.60 1lv3A1 LYS 30 HG2 0.19 0.00 0.04 -0.04 1.46 1.66 1lv3A1 LYS 30 HG3 0.36 0.06 0.00 -0.04 1.46 1.84 1lv3A1 LYS 30 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1lv3A1 LYS 30 HD3 -0.11 -0.02 -0.04 -0.04 1.68 1.47 1lv3A1 LYS 30 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1lv3A1 LYS 30 HE3 0.09 0.04 -0.02 -0.04 2.99 3.06 1lv3A1 ARG 31 H -0.17 0.11 -0.06 -0.55 8.46 7.79 1lv3A1 ARG 31 HA -0.20 0.10 0.36 -0.75 4.34 3.85 1lv3A1 ARG 31 HB2 -0.10 -0.04 0.09 -0.04 1.90 1.81 1lv3A1 ARG 31 HB3 -0.06 0.08 -0.09 -0.04 1.80 1.69 1lv3A1 ARG 31 HG2 -0.13 -0.01 0.03 -0.04 1.67 1.52 1lv3A1 ARG 31 HG3 -0.07 0.05 0.02 -0.04 1.67 1.63 1lv3A1 ARG 31 HD2 -0.04 0.07 0.00 -0.04 3.22 3.21 1lv3A1 ARG 31 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.14 1lv3A1 CYS 32 H -0.08 0.03 -0.54 -0.55 8.50 7.36 1lv3A1 CYS 32 HA 0.05 0.13 0.37 -0.75 4.58 4.37 1lv3A1 CYS 32 HB2 0.14 0.10 0.17 -0.04 2.97 3.34 1lv3A1 CYS 32 HB3 0.36 -0.06 0.03 -0.04 2.97 3.26 1lv3A1 GLN 33 H -0.18 0.36 -0.05 -0.55 8.47 8.05 1lv3A1 GLN 33 HA -1.73 0.02 0.33 -0.75 4.36 2.23 1lv3A1 GLN 33 HB2 -0.50 0.05 0.07 -0.04 2.15 1.74 1lv3A1 GLN 33 HB3 -0.24 0.05 0.06 -0.04 2.02 1.86 1lv3A1 GLN 33 HG2 -0.31 0.00 -0.09 -0.04 2.40 1.96 1lv3A1 GLN 33 HG3 -1.07 -0.03 0.02 -0.04 2.39 1.27 1lv3A1 GLN 33 HE21 0.11 0.04 -0.06 -0.04 6.97 7.02 1lv3A1 GLN 33 HE22 0.32 -0.08 -0.12 -0.04 7.69 7.77 1lv3A1 LEU 34 H -0.27 0.51 -0.45 -0.55 8.37 7.61 1lv3A1 LEU 34 HA -0.37 0.03 0.38 -0.75 4.35 3.64 1lv3A1 LEU 34 HB2 -0.46 0.17 0.09 -0.04 1.64 1.39 1lv3A1 LEU 34 HB3 -0.49 -0.00 0.11 -0.04 1.64 1.22 1lv3A1 LEU 34 HG -3.56 -0.05 -0.09 -0.04 1.64 -2.10 1lv3A1 LEU 34 HD13 -1.13 0.00 -0.04 -0.04 0.93 -0.28 1lv3A1 LEU 34 HD23 -0.74 -0.02 -0.06 -0.04 0.89 0.04 1lv3A1 ILE 35 H -0.08 0.61 0.03 -0.55 8.25 8.27 1lv3A1 ILE 35 HA 0.36 -0.10 0.26 -0.75 4.18 3.95 1lv3A1 ILE 35 HB 0.09 0.05 0.09 -0.04 1.89 2.08 1lv3A1 ILE 35 HG12 0.12 -0.01 0.02 -0.04 1.49 1.58 1lv3A1 ILE 35 HG13 0.02 -0.01 0.12 -0.04 1.21 1.31 1lv3A1 ILE 35 HG23 0.16 -0.00 0.02 -0.04 0.93 1.07 1lv3A1 ILE 35 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.81 1lv3A1 ASP 36 H 0.02 0.31 -0.79 -0.55 8.40 7.38 1lv3A1 ASP 36 HA 0.09 -0.05 0.32 -0.75 4.63 4.24 1lv3A1 ASP 36 HB2 -0.09 0.02 0.10 -0.04 2.71 2.69 1lv3A1 ASP 36 HB3 -0.01 0.06 0.00 -0.04 2.70 2.72 1lv3A1 LEU 37 H 0.20 0.49 -0.12 -0.55 8.37 8.41 1lv3A1 LEU 37 HA 0.04 0.02 0.43 -0.75 4.35 4.10 1lv3A1 LEU 37 HB2 0.63 0.15 0.22 -0.04 1.64 2.60 1lv3A1 LEU 37 HB3 0.09 -0.07 -0.02 -0.04 1.64 1.60 1lv3A1 LEU 37 HG 0.10 0.00 0.03 -0.04 1.64 1.74 1lv3A1 LEU 37 HD13 0.32 0.01 0.02 -0.04 0.93 1.24 1lv3A1 LEU 37 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1lv3A1 GLY 38 H 0.24 0.10 -0.04 -0.55 8.43 8.17 1lv3A1 GLY 38 HA2 0.15 0.02 0.23 -0.51 4.01 3.89 1lv3A1 GLY 38 HA3 0.07 0.24 0.83 -0.51 4.01 4.64 1lv3A1 GLU 39 H -0.79 0.03 -0.02 -0.55 8.60 7.27 1lv3A1 GLU 39 HA -0.39 0.24 0.80 -0.75 4.29 4.20 1lv3A1 GLU 39 HB2 -1.23 -0.04 0.03 -0.04 2.09 0.81 1lv3A1 GLU 39 HB3 -0.78 0.00 0.16 -0.04 1.99 1.33 1lv3A1 GLU 39 HG2 -0.29 -0.01 -0.06 -0.04 2.34 1.94 1lv3A1 GLU 39 HG3 -0.26 0.18 -0.25 -0.04 2.34 1.97 1lv3A1 TRP 40 H -0.18 0.15 -0.19 -0.55 7.97 7.21 1lv3A1 TRP 40 HA 0.01 0.23 0.73 -0.75 4.62 4.85 1lv3A1 TRP 40 HB2 0.02 0.00 -0.20 -0.04 3.23 3.01 1lv3A1 TRP 40 HB3 0.01 -0.00 0.03 -0.04 3.23 3.23 1lv3A1 TRP 40 HD1 0.01 0.05 -0.42 -0.04 7.22 6.82 1lv3A1 TRP 40 HE1 -0.02 0.25 0.09 -0.04 10.20 10.48 1lv3A1 TRP 40 HE3 0.00 -0.02 0.03 -0.04 7.59 7.57 1lv3A1 TRP 40 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.39 1lv3A1 TRP 40 HZ3 0.00 -0.01 -0.00 -0.04 7.13 7.08 1lv3A1 TRP 40 HH2 -0.00 0.00 -0.02 -0.04 7.19 7.13 1lv3A1 ALA 41 H 0.27 0.17 0.04 -0.55 8.40 8.33 1lv3A1 ALA 41 HA 0.09 0.17 0.81 -0.75 4.34 4.66 1lv3A1 ALA 41 HB3 0.08 0.02 0.14 -0.04 1.41 1.61 1lv3A1 ALA 42 H 0.12 0.23 -0.17 -0.55 8.40 8.03 1lv3A1 ALA 42 HA 0.07 0.11 0.47 -0.75 4.34 4.23 1lv3A1 ALA 42 HB3 0.10 -0.01 -0.05 -0.04 1.41 1.40 1lv3A1 GLU 43 H 0.06 0.09 0.03 -0.55 8.60 8.23 1lv3A1 GLU 43 HA 0.03 0.00 0.34 -0.75 4.29 3.92 1lv3A1 GLU 43 HB2 0.04 -0.09 -0.22 -0.04 2.09 1.78 1lv3A1 GLU 43 HB3 0.06 0.11 0.21 -0.04 1.99 2.34 1lv3A1 GLU 43 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1lv3A1 GLU 43 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 1lv3A1 GLU 44 H 0.05 -0.06 0.05 -0.55 8.60 8.09 1lv3A1 GLU 44 HA 0.11 0.28 0.59 -0.75 4.29 4.51 1lv3A1 GLU 44 HB2 0.30 0.02 0.07 -0.04 2.09 2.44 1lv3A1 GLU 44 HB3 0.21 0.17 -0.12 -0.04 1.99 2.21 1lv3A1 GLU 44 HG2 0.12 -0.25 -0.15 -0.04 2.34 2.01 1lv3A1 GLU 44 HG3 0.10 0.11 -0.18 -0.04 2.34 2.33 1lv3A1 LYS 45 H 0.05 0.00 0.15 -0.55 8.42 8.07 1lv3A1 LYS 45 HA 0.00 0.18 0.96 -0.75 4.32 4.71 1lv3A1 LYS 45 HB2 0.00 -0.05 0.02 -0.04 1.87 1.80 1lv3A1 LYS 45 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 1lv3A1 LYS 45 HG2 0.03 -0.08 0.27 -0.04 1.46 1.64 1lv3A1 LYS 45 HG3 0.06 0.21 0.06 -0.04 1.46 1.74 1lv3A1 LYS 45 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.65 1lv3A1 LYS 45 HD3 -0.07 -0.00 0.07 -0.04 1.68 1.64 1lv3A1 LYS 45 HE2 -0.02 0.04 -0.10 -0.04 2.99 2.87 1lv3A1 LYS 45 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1lv3A1 ARG 46 H -0.02 0.31 0.20 -0.55 8.46 8.39 1lv3A1 ARG 46 HA -0.00 0.05 0.82 -0.75 4.34 4.45 1lv3A1 ARG 46 HB2 -0.03 0.09 0.18 -0.04 1.90 2.10 1lv3A1 ARG 46 HB3 -0.02 -0.02 -0.00 -0.04 1.80 1.72 1lv3A1 ARG 46 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.59 1lv3A1 ARG 46 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1lv3A1 ARG 46 HD2 -0.04 0.04 0.00 -0.04 3.22 3.19 1lv3A1 ARG 46 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1lv3A1 ILE 47 H -0.00 0.14 0.13 -0.55 8.25 7.96 1lv3A1 ILE 47 HA -0.01 0.17 1.03 -0.75 4.18 4.61 1lv3A1 ILE 47 HB -0.00 -0.08 0.19 -0.04 1.89 1.96 1lv3A1 ILE 47 HG12 -0.02 0.01 -0.07 -0.04 1.49 1.38 1lv3A1 ILE 47 HG13 -0.01 -0.06 -0.59 -0.04 1.21 0.51 1lv3A1 ILE 47 HG23 -0.01 0.05 -0.02 -0.04 0.93 0.91 1lv3A1 ILE 47 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 1lv3A1 PRO 48 HA -0.01 0.09 0.43 -0.51 4.44 4.45 1lv3A1 PRO 48 HB2 -0.01 -0.16 0.01 -0.04 2.28 2.08 1lv3A1 PRO 48 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 1lv3A1 PRO 48 HG2 -0.01 -0.09 -0.24 -0.04 2.03 1.65 1lv3A1 PRO 48 HG3 -0.01 0.08 -0.05 -0.04 2.03 2.00 1lv3A1 PRO 48 HD2 -0.01 0.24 0.17 -0.04 3.68 4.04 1lv3A1 PRO 48 HD3 -0.01 0.30 -0.08 -0.04 3.65 3.81 1lv3A1 SER 49 H -0.00 0.11 0.14 -0.55 8.46 8.16 1lv3A1 SER 49 HA -0.00 0.14 0.39 -0.75 4.49 4.26 1lv3A1 SER 49 HB2 -0.00 -0.06 0.15 -0.04 3.95 3.99 1lv3A1 SER 49 HB3 -0.00 0.04 -0.05 -0.04 3.93 3.88 1lv3A1 SER 50 H -0.01 -0.02 -0.24 -0.55 8.46 7.65 1lv3A1 SER 50 HA -0.00 0.06 0.35 -0.75 4.49 4.13 1lv3A1 SER 50 HB2 -0.01 -0.08 -0.00 -0.04 3.95 3.82 1lv3A1 SER 50 HB3 -0.01 0.04 -0.14 -0.04 3.93 3.78 1lv3A1 GLY 51 H -0.01 0.07 -0.58 -0.55 8.43 7.36 1lv3A1 GLY 51 HA2 -0.01 0.08 0.20 -0.51 4.01 3.78 1lv3A1 GLY 51 HA3 -0.01 0.02 0.51 -0.51 4.01 4.02 1lv3A1 ASP 52 H -0.01 0.19 0.03 -0.55 8.40 8.06 1lv3A1 ASP 52 HA -0.01 0.22 0.98 -0.75 4.63 5.06 1lv3A1 ASP 52 HB2 -0.01 -0.04 -0.06 -0.04 2.71 2.56 1lv3A1 ASP 52 HB3 -0.01 -0.04 0.00 -0.04 2.70 2.61 1lv3A1 LEU 53 H -0.01 0.40 0.18 -0.55 8.37 8.38 1lv3A1 LEU 53 HA -0.01 0.12 0.91 -0.75 4.35 4.61 1lv3A1 LEU 53 HB2 -0.01 -0.05 -0.03 -0.04 1.64 1.50 1lv3A1 LEU 53 HB3 -0.02 0.04 -0.07 -0.04 1.64 1.55 1lv3A1 LEU 53 HG -0.01 0.08 0.05 -0.04 1.64 1.71 1lv3A1 LEU 53 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1lv3A1 LEU 53 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1lv3A1 SER 54 H -0.02 0.10 0.10 -0.55 8.46 8.10 1lv3A1 SER 54 HA -0.02 0.01 0.34 -0.75 4.49 4.07 1lv3A1 SER 54 HB2 -0.04 -0.07 -0.35 -0.04 3.95 3.45 1lv3A1 SER 54 HB3 -0.06 0.05 0.21 -0.04 3.93 4.09 1lv3A1 GLU 55 H 0.00 0.04 0.00 -0.55 8.60 8.10 1lv3A1 GLU 55 HA 0.01 0.11 0.59 -0.75 4.29 4.25 1lv3A1 GLU 55 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 1lv3A1 GLU 55 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 1lv3A1 GLU 55 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1lv3A1 GLU 55 HG3 -0.00 0.06 -0.08 -0.04 2.34 2.28 1lv3A1 SER 56 H 0.09 0.16 0.22 -0.55 8.46 8.38 1lv3A1 SER 56 HA 0.55 0.09 0.38 -0.75 4.49 4.75 1lv3A1 SER 56 HB2 0.22 0.03 -0.39 -0.04 3.95 3.76 1lv3A1 SER 56 HB3 0.55 -0.04 0.31 -0.04 3.93 4.70 1lv3A1 ASP 57 H -0.25 0.30 0.04 -0.55 8.40 7.93 1lv3A1 ASP 57 HA -0.56 0.08 0.81 -0.75 4.63 4.21 1lv3A1 ASP 57 HB2 -0.17 0.07 0.05 -0.04 2.71 2.62 1lv3A1 ASP 57 HB3 -0.21 -0.03 -0.01 -0.04 2.70 2.41 1lv3A1 ASP 58 H -1.00 0.11 0.09 -0.55 8.40 7.05 1lv3A1 ASP 58 HA -0.40 0.25 0.61 -0.75 4.63 4.33 1lv3A1 ASP 58 HB2 -0.23 -0.11 -0.19 -0.04 2.71 2.14 1lv3A1 ASP 58 HB3 -0.20 0.06 0.30 -0.04 2.70 2.82 1lv3A1 TRP 59 H -0.14 0.43 0.18 -0.55 7.97 7.90 1lv3A1 TRP 59 HA 0.03 0.22 0.80 -0.75 4.62 4.92 1lv3A1 TRP 59 HB2 0.04 -0.14 0.02 -0.04 3.23 3.10 1lv3A1 TRP 59 HB3 0.05 -0.03 0.13 -0.04 3.23 3.34 1lv3A1 TRP 59 HD1 0.02 0.03 0.02 -0.04 7.22 7.26 1lv3A1 TRP 59 HE1 0.00 -0.07 0.02 -0.04 10.20 10.11 1lv3A1 TRP 59 HE3 0.02 0.25 0.13 -0.04 7.59 7.95 1lv3A1 TRP 59 HZ2 0.00 0.08 0.01 -0.04 7.44 7.50 1lv3A1 TRP 59 HZ3 0.01 -0.08 -0.04 -0.04 7.13 6.98 1lv3A1 TRP 59 HH2 0.01 -0.03 0.01 -0.04 7.19 7.14 1lv3A1 SER 60 H 0.27 0.18 0.20 -0.55 8.46 8.57 1lv3A1 SER 60 HA 0.11 0.07 0.41 -0.75 4.49 4.33 1lv3A1 SER 60 HB2 0.15 0.03 0.21 -0.04 3.95 4.30 1lv3A1 SER 60 HB3 0.12 -0.03 -0.02 -0.04 3.93 3.95 1lv3A1 GLU 61 H 0.21 -0.00 -0.14 -0.55 8.60 8.12 1lv3A1 GLU 61 HA 0.11 0.22 0.51 -0.75 4.29 4.38 1lv3A1 GLU 61 HB2 0.11 -0.11 0.06 -0.04 2.09 2.12 1lv3A1 GLU 61 HB3 0.08 0.04 -0.05 -0.04 1.99 2.01 1lv3A1 GLU 61 HG2 0.12 -0.11 -0.35 -0.04 2.34 1.96 1lv3A1 GLU 61 HG3 0.13 -0.03 -0.06 -0.04 2.34 2.34 1lv3A1 GLU 62 H 0.31 0.00 -0.20 -0.55 8.60 8.16 1lv3A1 GLU 62 HA 0.15 0.25 0.82 -0.75 4.29 4.76 1lv3A1 GLU 62 HB2 0.19 -0.04 -0.06 -0.04 2.09 2.14 1lv3A1 GLU 62 HB3 0.47 -0.06 0.00 -0.04 1.99 2.36 1lv3A1 GLU 62 HG2 0.11 0.13 0.00 -0.04 2.34 2.54 1lv3A1 GLU 62 HG3 0.10 -0.03 -0.08 -0.04 2.34 2.29 1lv3A1 PRO 63 HA -0.02 0.05 0.52 -0.51 4.44 4.49 1lv3A1 PRO 63 HB2 -0.00 -0.03 0.00 -0.04 2.28 2.21 1lv3A1 PRO 63 HB3 0.02 0.10 0.04 -0.04 2.02 2.14 1lv3A1 PRO 63 HG2 0.03 -0.01 0.12 -0.04 2.03 2.13 1lv3A1 PRO 63 HG3 0.04 0.09 0.05 -0.04 2.03 2.17 1lv3A1 PRO 63 HD2 0.09 0.06 0.19 -0.04 3.68 3.98 1lv3A1 PRO 63 HD3 0.10 0.40 -0.06 -0.04 3.65 4.05 1lv3A1 LYS 64 H 0.04 0.26 0.03 -0.55 8.42 8.19 1lv3A1 LYS 64 HA -0.01 0.06 0.61 -0.75 4.32 4.23 1lv3A1 LYS 64 HB2 -0.02 -0.03 -0.22 -0.04 1.87 1.56 1lv3A1 LYS 64 HB3 -0.00 0.02 -0.07 -0.04 1.79 1.70 1lv3A1 LYS 64 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 1lv3A1 LYS 64 HG3 -0.04 -0.07 0.14 -0.04 1.46 1.44 1lv3A1 LYS 64 HD2 -0.12 0.40 0.15 -0.04 1.69 2.08 1lv3A1 LYS 64 HD3 -0.06 -0.05 -0.10 -0.04 1.68 1.42 1lv3A1 LYS 64 HE2 -0.06 -0.04 -0.00 -0.04 2.99 2.85 1lv3A1 LYS 64 HE3 -0.09 -0.03 0.04 -0.04 2.99 2.87 1lv3A1 GLN 65 H 0.05 0.13 0.01 -0.55 8.47 8.11 1lv3A1 GLN 65 HA 0.04 0.25 0.70 -0.75 4.36 4.60 1lv3A1 GLN 65 HB2 0.11 -0.00 -0.12 -0.04 2.15 2.10 1lv3A1 GLN 65 HB3 0.07 0.01 0.05 -0.04 2.02 2.11 1lv3A1 GLN 65 HG2 0.04 -0.01 0.04 -0.04 2.40 2.42 1lv3A1 GLN 65 HG3 0.05 0.07 0.03 -0.04 2.39 2.50 1lv3A1 GLN 65 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 1lv3A1 GLN 65 HE22 0.04 -0.00 -0.02 -0.04 7.69 7.66