============================================================================= 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 7.231 -6.715 -4.283 -99.200 -91.000 TRP6 18 1.020 6.575 -4.457 -3.827 -99.200 -91.000 PHE 24 1.000 7.373 4.137 -9.431 -99.200 -91.000 PHE 27 1.000 0.272 1.582 -8.522 -99.200 -91.000 TRP 40 1.040 -2.962 12.084 -7.594 -99.200 -91.000 TRP6 40 1.020 -1.615 12.924 -5.805 -99.200 -91.000 TRP 59 1.040 -26.440 22.880 -40.722 -99.200 -91.000 TRP6 59 1.020 -25.655 21.776 -38.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lv3A12 MET 1 H -0.01 0.00 -0.01 -0.55 8.47 7.90 1lv3A12 MET 1 HA 0.06 -0.10 0.22 -0.75 4.52 3.94 1lv3A12 MET 1 HB2 0.02 -0.15 0.10 -0.04 2.15 2.08 1lv3A12 MET 1 HB3 0.10 0.23 -0.11 -0.04 2.03 2.20 1lv3A12 MET 1 HG2 0.18 -0.02 0.05 -0.04 2.63 2.80 1lv3A12 MET 1 HG3 0.44 -0.01 -0.01 -0.04 2.56 2.94 1lv3A12 MET 1 HE3 0.11 0.00 0.01 -0.04 2.10 2.18 1lv3A12 SER 2 H 0.04 0.10 0.09 -0.55 8.46 8.14 1lv3A12 SER 2 HA 0.01 0.11 0.45 -0.75 4.49 4.31 1lv3A12 SER 2 HB2 0.02 0.04 0.03 -0.04 3.95 4.00 1lv3A12 SER 2 HB3 0.02 0.01 0.11 -0.04 3.93 4.02 1lv3A12 GLU 3 H 0.05 -0.00 -0.05 -0.55 8.60 8.04 1lv3A12 GLU 3 HA 0.03 0.14 0.66 -0.75 4.29 4.37 1lv3A12 GLU 3 HB2 0.04 -0.07 0.09 -0.04 2.09 2.12 1lv3A12 GLU 3 HB3 0.04 0.03 -0.13 -0.04 1.99 1.89 1lv3A12 GLU 3 HG2 0.02 0.03 -0.06 -0.04 2.34 2.29 1lv3A12 GLU 3 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.29 1lv3A12 THR 4 H 0.03 0.15 0.08 -0.55 8.28 8.00 1lv3A12 THR 4 HA 0.07 0.20 0.59 -0.75 4.39 4.49 1lv3A12 THR 4 HB 0.03 -0.06 0.21 -0.04 4.32 4.46 1lv3A12 THR 4 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1lv3A12 ILE 5 H 0.16 0.29 0.14 -0.55 8.25 8.29 1lv3A12 ILE 5 HA 0.06 0.12 0.63 -0.75 4.18 4.23 1lv3A12 ILE 5 HB 0.03 0.00 0.02 -0.04 1.89 1.90 1lv3A12 ILE 5 HG12 0.21 0.03 -0.01 -0.04 1.49 1.68 1lv3A12 ILE 5 HG13 0.34 -0.02 -0.04 -0.04 1.21 1.45 1lv3A12 ILE 5 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 1lv3A12 ILE 5 HD13 -0.22 -0.00 -0.15 -0.04 0.88 0.46 1lv3A12 THR 6 H 0.04 0.16 0.12 -0.55 8.28 8.06 1lv3A12 THR 6 HA 0.12 0.13 1.01 -0.75 4.39 4.89 1lv3A12 THR 6 HB 0.04 0.02 -0.27 -0.04 4.32 4.07 1lv3A12 THR 6 HG23 0.05 0.01 -0.22 -0.04 1.22 1.02 1lv3A12 VAL 7 H 0.12 0.64 0.23 -0.55 8.24 8.67 1lv3A12 VAL 7 HA -0.07 0.09 0.84 -0.75 4.13 4.24 1lv3A12 VAL 7 HB -0.14 -0.01 0.02 -0.04 2.12 1.95 1lv3A12 VAL 7 HG13 -0.29 -0.01 -0.11 -0.04 0.97 0.52 1lv3A12 VAL 7 HG23 0.17 -0.03 0.05 -0.04 0.95 1.10 1lv3A12 ASN 8 H -0.08 0.15 0.15 -0.55 8.53 8.20 1lv3A12 ASN 8 HA -0.03 0.21 0.71 -0.75 4.76 4.89 1lv3A12 ASN 8 HB2 -0.04 0.02 -0.01 -0.04 2.88 2.81 1lv3A12 ASN 8 HB3 -0.06 0.02 -0.05 -0.04 2.79 2.66 1lv3A12 ASN 8 HD21 -0.01 -0.00 -0.24 -0.04 7.03 6.74 1lv3A12 ASN 8 HD22 -0.01 0.02 -0.35 -0.04 7.74 7.37 1lv3A12 CYS 9 H -0.04 0.56 0.34 -0.55 8.50 8.81 1lv3A12 CYS 9 HA -0.35 0.15 0.56 -0.75 4.58 4.19 1lv3A12 CYS 9 HB2 0.01 0.22 0.25 -0.04 2.97 3.40 1lv3A12 CYS 9 HB3 0.01 -0.30 0.32 -0.04 2.97 2.95 1lv3A12 PRO 10 HA -0.04 0.14 0.39 -0.51 4.44 4.42 1lv3A12 PRO 10 HB2 0.03 0.09 0.05 -0.04 2.28 2.41 1lv3A12 PRO 10 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 1lv3A12 PRO 10 HG2 0.05 0.05 0.03 -0.04 2.03 2.11 1lv3A12 PRO 10 HG3 -0.25 0.07 0.09 -0.04 2.03 1.90 1lv3A12 PRO 10 HD2 -0.81 -0.05 0.24 -0.04 3.68 3.02 1lv3A12 PRO 10 HD3 -0.57 0.35 0.36 -0.04 3.65 3.75 1lv3A12 THR 11 H 0.08 -0.14 -0.36 -0.55 8.28 7.31 1lv3A12 THR 11 HA 0.10 0.28 0.70 -0.75 4.39 4.71 1lv3A12 THR 11 HB 0.20 -0.25 0.09 -0.04 4.32 4.32 1lv3A12 THR 11 HG23 0.09 0.01 -0.08 -0.04 1.22 1.21 1lv3A12 CYS 12 H 0.07 -0.17 0.00 -0.55 8.50 7.86 1lv3A12 CYS 12 HA 0.04 0.27 0.80 -0.75 4.58 4.94 1lv3A12 CYS 12 HB2 0.03 0.08 -0.02 -0.04 2.97 3.02 1lv3A12 CYS 12 HB3 0.05 -0.03 -0.04 -0.04 2.97 2.91 1lv3A12 GLY 13 H 0.02 -0.16 0.03 -0.55 8.43 7.78 1lv3A12 GLY 13 HA2 -0.01 0.17 0.32 -0.51 4.01 3.98 1lv3A12 GLY 13 HA3 0.01 0.20 0.75 -0.51 4.01 4.45 1lv3A12 LYS 14 H -0.00 0.02 0.26 -0.55 8.42 8.14 1lv3A12 LYS 14 HA 0.01 0.24 0.85 -0.75 4.32 4.67 1lv3A12 LYS 14 HB2 0.03 -0.09 -0.13 -0.04 1.87 1.64 1lv3A12 LYS 14 HB3 0.04 -0.02 -0.03 -0.04 1.79 1.74 1lv3A12 LYS 14 HG2 0.03 0.04 -0.08 -0.04 1.46 1.40 1lv3A12 LYS 14 HG3 0.02 0.03 0.08 -0.04 1.46 1.54 1lv3A12 LYS 14 HD2 0.02 -0.01 -0.17 -0.04 1.69 1.49 1lv3A12 LYS 14 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 1lv3A12 LYS 14 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 1lv3A12 LYS 14 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1lv3A12 THR 15 H 0.01 0.19 0.07 -0.55 8.28 8.00 1lv3A12 THR 15 HA 0.01 0.07 0.42 -0.75 4.39 4.13 1lv3A12 THR 15 HB 0.02 -0.00 0.14 -0.04 4.32 4.43 1lv3A12 THR 15 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 1lv3A12 VAL 16 H 0.03 0.69 0.36 -0.55 8.24 8.77 1lv3A12 VAL 16 HA 0.07 0.05 0.81 -0.75 4.13 4.31 1lv3A12 VAL 16 HB 0.11 0.05 0.12 -0.04 2.12 2.35 1lv3A12 VAL 16 HG13 0.15 0.05 0.04 -0.04 0.97 1.16 1lv3A12 VAL 16 HG23 0.09 -0.06 -0.32 -0.04 0.95 0.62 1lv3A12 VAL 17 H 0.07 0.10 0.12 -0.55 8.24 7.97 1lv3A12 VAL 17 HA 0.10 0.00 0.46 -0.75 4.13 3.93 1lv3A12 VAL 17 HB 0.04 -0.02 0.06 -0.04 2.12 2.16 1lv3A12 VAL 17 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1lv3A12 VAL 17 HG23 0.04 0.02 -0.14 -0.04 0.95 0.82 1lv3A12 TRP 18 H 0.22 0.69 0.47 -0.55 7.97 8.80 1lv3A12 TRP 18 HA -0.00 0.13 0.88 -0.75 4.62 4.87 1lv3A12 TRP 18 HB2 -0.01 -0.01 -0.04 -0.04 3.23 3.12 1lv3A12 TRP 18 HB3 -0.01 0.05 -0.06 -0.04 3.23 3.16 1lv3A12 TRP 18 HD1 -0.01 -0.03 -0.20 -0.04 7.22 6.94 1lv3A12 TRP 18 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.10 1lv3A12 TRP 18 HE3 -0.02 0.16 -0.33 -0.04 7.59 7.36 1lv3A12 TRP 18 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.37 1lv3A12 TRP 18 HZ3 -0.02 -0.01 -0.08 -0.04 7.13 6.98 1lv3A12 TRP 18 HH2 -0.02 0.00 -0.00 -0.04 7.19 7.13 1lv3A12 GLY 19 H -1.49 0.11 0.17 -0.55 8.43 6.67 1lv3A12 GLY 19 HA2 -0.43 0.00 0.32 -0.51 4.01 3.39 1lv3A12 GLY 19 HA3 -0.14 0.25 0.84 -0.51 4.01 4.45 1lv3A12 GLU 20 H -0.12 0.25 0.09 -0.55 8.60 8.27 1lv3A12 GLU 20 HA -0.16 0.10 0.66 -0.75 4.29 4.13 1lv3A12 GLU 20 HB2 -0.07 0.03 0.21 -0.04 2.09 2.22 1lv3A12 GLU 20 HB3 -0.07 0.02 0.07 -0.04 1.99 1.97 1lv3A12 GLU 20 HG2 -0.14 0.02 -0.06 -0.04 2.34 2.12 1lv3A12 GLU 20 HG3 -0.08 -0.03 0.02 -0.04 2.34 2.22 1lv3A12 ILE 21 H -0.13 0.26 0.10 -0.55 8.25 7.93 1lv3A12 ILE 21 HA -0.04 0.06 0.45 -0.75 4.18 3.89 1lv3A12 ILE 21 HB -0.03 0.13 -0.16 -0.04 1.89 1.79 1lv3A12 ILE 21 HG12 -0.01 -0.02 -0.30 -0.04 1.49 1.12 1lv3A12 ILE 21 HG13 -0.02 -0.02 0.01 -0.04 1.21 1.13 1lv3A12 ILE 21 HG23 -0.05 -0.02 -0.44 -0.04 0.93 0.37 1lv3A12 ILE 21 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 1lv3A12 SER 22 H -0.09 0.17 0.08 -0.55 8.46 8.08 1lv3A12 SER 22 HA -0.01 0.22 0.89 -0.75 4.49 4.84 1lv3A12 SER 22 HB2 -0.01 0.09 -0.04 -0.04 3.95 3.94 1lv3A12 SER 22 HB3 0.03 -0.08 -0.14 -0.04 3.93 3.71 1lv3A12 PRO 23 HA -0.02 0.11 0.49 -0.51 4.44 4.51 1lv3A12 PRO 23 HB2 0.10 0.03 -0.01 -0.04 2.28 2.36 1lv3A12 PRO 23 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 1lv3A12 PRO 23 HG2 0.08 0.04 0.10 -0.04 2.03 2.20 1lv3A12 PRO 23 HG3 0.03 0.06 0.09 -0.04 2.03 2.16 1lv3A12 PRO 23 HD2 0.04 0.11 0.20 -0.04 3.68 4.00 1lv3A12 PRO 23 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 1lv3A12 PHE 24 H 0.16 0.13 -0.12 -0.55 8.34 7.95 1lv3A12 PHE 24 HA 0.01 0.16 0.79 -0.75 4.62 4.83 1lv3A12 PHE 24 HB2 0.01 -0.11 0.00 -0.04 3.15 3.01 1lv3A12 PHE 24 HB3 0.05 0.14 0.08 -0.04 3.06 3.28 1lv3A12 PHE 24 HD2 0.06 0.09 -0.38 -0.04 7.28 7.01 1lv3A12 PHE 24 HE2 0.02 -0.03 -0.20 -0.04 7.38 7.13 1lv3A12 PHE 24 HZ -0.06 -0.07 -0.12 -0.04 7.32 7.03 1lv3A12 ARG 25 H -0.15 0.20 -0.30 -0.55 8.46 7.66 1lv3A12 ARG 25 HA 0.03 0.21 0.38 -0.75 4.34 4.21 1lv3A12 ARG 25 HB2 -0.59 -0.01 0.15 -0.04 1.90 1.40 1lv3A12 ARG 25 HB3 -0.57 -0.16 0.11 -0.04 1.80 1.14 1lv3A12 ARG 25 HG2 -0.58 -0.11 0.20 -0.04 1.67 1.14 1lv3A12 ARG 25 HG3 -0.22 -0.05 0.02 -0.04 1.67 1.38 1lv3A12 ARG 25 HD2 -0.34 0.05 0.19 -0.04 3.22 3.08 1lv3A12 ARG 25 HD3 -0.30 0.04 0.05 -0.04 3.22 2.96 1lv3A12 PRO 26 HA 0.35 0.01 0.47 -0.51 4.44 4.75 1lv3A12 PRO 26 HB2 0.35 -0.00 -0.04 -0.04 2.28 2.55 1lv3A12 PRO 26 HB3 0.46 0.00 0.05 -0.04 2.02 2.49 1lv3A12 PRO 26 HG2 -0.24 0.01 0.04 -0.04 2.03 1.80 1lv3A12 PRO 26 HG3 0.13 0.02 0.05 -0.04 2.03 2.19 1lv3A12 PRO 26 HD2 -0.26 0.00 -0.04 -0.04 3.68 3.34 1lv3A12 PRO 26 HD3 -0.12 0.07 0.13 -0.04 3.65 3.69 1lv3A12 PHE 27 H 0.01 0.08 0.08 -0.55 8.34 7.97 1lv3A12 PHE 27 HA 0.13 -0.10 0.34 -0.75 4.62 4.23 1lv3A12 PHE 27 HB2 0.30 0.36 -0.13 -0.04 3.15 3.63 1lv3A12 PHE 27 HB3 0.22 -0.26 0.15 -0.04 3.06 3.13 1lv3A12 PHE 27 HD2 0.07 -0.12 -0.29 -0.04 7.28 6.90 1lv3A12 PHE 27 HE2 0.05 0.04 -0.06 -0.04 7.38 7.37 1lv3A12 PHE 27 HZ 0.05 0.08 -0.01 -0.04 7.32 7.39 1lv3A12 CYS 28 H 0.30 -0.10 0.18 -0.55 8.50 8.34 1lv3A12 CYS 28 HA 0.20 0.33 0.75 -0.75 4.58 5.11 1lv3A12 CYS 28 HB2 0.05 0.05 0.03 -0.04 2.97 3.06 1lv3A12 CYS 28 HB3 0.09 0.02 0.01 -0.04 2.97 3.05 1lv3A12 SER 29 H 0.15 -0.05 0.17 -0.55 8.46 8.18 1lv3A12 SER 29 HA -0.58 0.31 0.78 -0.75 4.49 4.24 1lv3A12 SER 29 HB2 -0.19 -0.06 0.14 -0.04 3.95 3.79 1lv3A12 SER 29 HB3 -0.12 0.19 -0.09 -0.04 3.93 3.87 1lv3A12 LYS 30 H -0.54 0.25 0.15 -0.55 8.42 7.72 1lv3A12 LYS 30 HA 0.12 0.16 0.43 -0.75 4.32 4.29 1lv3A12 LYS 30 HB2 -0.09 0.05 0.04 -0.04 1.87 1.83 1lv3A12 LYS 30 HB3 -0.15 0.09 0.10 -0.04 1.79 1.79 1lv3A12 LYS 30 HG2 -0.22 0.07 0.09 -0.04 1.46 1.36 1lv3A12 LYS 30 HG3 -0.19 -0.24 0.11 -0.04 1.46 1.10 1lv3A12 LYS 30 HD2 -0.14 0.02 -0.07 -0.04 1.69 1.46 1lv3A12 LYS 30 HD3 -0.11 0.06 -0.00 -0.04 1.68 1.58 1lv3A12 LYS 30 HE2 -0.10 0.06 -0.02 -0.04 2.99 2.88 1lv3A12 LYS 30 HE3 -0.13 -0.08 -0.01 -0.04 2.99 2.73 1lv3A12 ARG 31 H -0.16 0.09 -0.14 -0.55 8.46 7.70 1lv3A12 ARG 31 HA -0.19 0.13 0.46 -0.75 4.34 3.99 1lv3A12 ARG 31 HB2 -0.08 0.08 0.03 -0.04 1.90 1.89 1lv3A12 ARG 31 HB3 -0.10 0.04 0.07 -0.04 1.80 1.77 1lv3A12 ARG 31 HG2 -0.08 -0.27 0.02 -0.04 1.67 1.30 1lv3A12 ARG 31 HG3 -0.04 0.08 -0.17 -0.04 1.67 1.50 1lv3A12 ARG 31 HD2 -0.04 0.06 -0.03 -0.04 3.22 3.17 1lv3A12 ARG 31 HD3 -0.06 0.06 -0.00 -0.04 3.22 3.17 1lv3A12 CYS 32 H -0.04 0.04 -0.33 -0.55 8.50 7.63 1lv3A12 CYS 32 HA 0.06 0.13 0.38 -0.75 4.58 4.40 1lv3A12 CYS 32 HB2 0.14 -0.05 0.20 -0.04 2.97 3.23 1lv3A12 CYS 32 HB3 0.37 -0.02 0.03 -0.04 2.97 3.31 1lv3A12 GLN 33 H -0.07 0.37 -0.14 -0.55 8.47 8.08 1lv3A12 GLN 33 HA -1.54 0.04 0.36 -0.75 4.36 2.47 1lv3A12 GLN 33 HB2 -0.43 0.03 0.05 -0.04 2.15 1.76 1lv3A12 GLN 33 HB3 -0.22 0.07 0.04 -0.04 2.02 1.87 1lv3A12 GLN 33 HG2 -0.39 0.01 -0.09 -0.04 2.40 1.89 1lv3A12 GLN 33 HG3 -1.42 -0.03 0.01 -0.04 2.39 0.91 1lv3A12 GLN 33 HE21 -0.08 0.03 -0.07 -0.04 6.97 6.81 1lv3A12 GLN 33 HE22 0.11 -0.07 -0.16 -0.04 7.69 7.54 1lv3A12 LEU 34 H -0.24 0.27 -0.46 -0.55 8.37 7.40 1lv3A12 LEU 34 HA -0.45 0.04 0.41 -0.75 4.35 3.60 1lv3A12 LEU 34 HB2 -0.47 0.22 0.20 -0.04 1.64 1.56 1lv3A12 LEU 34 HB3 -0.46 -0.02 0.18 -0.04 1.64 1.30 1lv3A12 LEU 34 HG -3.31 -0.04 -0.08 -0.04 1.64 -1.83 1lv3A12 LEU 34 HD13 -1.38 0.00 -0.01 -0.04 0.93 -0.50 1lv3A12 LEU 34 HD23 -0.63 -0.02 -0.03 -0.04 0.89 0.17 1lv3A12 ILE 35 H -0.10 0.56 0.06 -0.55 8.25 8.23 1lv3A12 ILE 35 HA 0.30 -0.05 0.31 -0.75 4.18 3.98 1lv3A12 ILE 35 HB 0.06 0.03 0.07 -0.04 1.89 2.01 1lv3A12 ILE 35 HG12 0.08 0.02 0.02 -0.04 1.49 1.58 1lv3A12 ILE 35 HG13 0.00 -0.07 0.10 -0.04 1.21 1.20 1lv3A12 ILE 35 HG23 0.10 0.01 -0.06 -0.04 0.93 0.93 1lv3A12 ILE 35 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 1lv3A12 ASP 36 H 0.05 0.25 -0.77 -0.55 8.40 7.38 1lv3A12 ASP 36 HA 0.15 -0.00 0.28 -0.75 4.63 4.31 1lv3A12 ASP 36 HB2 0.18 0.06 0.10 -0.04 2.71 3.01 1lv3A12 ASP 36 HB3 0.01 0.14 0.07 -0.04 2.70 2.87 1lv3A12 LEU 37 H 0.23 0.44 -0.16 -0.55 8.37 8.33 1lv3A12 LEU 37 HA 0.11 0.02 0.44 -0.75 4.35 4.16 1lv3A12 LEU 37 HB2 0.64 0.14 0.23 -0.04 1.64 2.61 1lv3A12 LEU 37 HB3 0.10 -0.08 -0.01 -0.04 1.64 1.61 1lv3A12 LEU 37 HG 0.14 0.00 0.04 -0.04 1.64 1.78 1lv3A12 LEU 37 HD13 0.34 0.01 0.04 -0.04 0.93 1.28 1lv3A12 LEU 37 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 1lv3A12 GLY 38 H 0.29 0.11 -0.02 -0.55 8.43 8.26 1lv3A12 GLY 38 HA2 0.08 0.04 0.28 -0.51 4.01 3.91 1lv3A12 GLY 38 HA3 0.01 0.23 0.84 -0.51 4.01 4.57 1lv3A12 GLU 39 H -0.72 0.05 -0.02 -0.55 8.60 7.37 1lv3A12 GLU 39 HA -0.38 0.24 0.80 -0.75 4.29 4.18 1lv3A12 GLU 39 HB2 -1.06 -0.03 0.05 -0.04 2.09 1.01 1lv3A12 GLU 39 HB3 -0.72 -0.02 0.17 -0.04 1.99 1.38 1lv3A12 GLU 39 HG2 -0.28 -0.03 -0.04 -0.04 2.34 1.95 1lv3A12 GLU 39 HG3 -0.26 0.18 -0.20 -0.04 2.34 2.01 1lv3A12 TRP 40 H -0.16 0.26 -0.23 -0.55 7.97 7.29 1lv3A12 TRP 40 HA -0.00 0.11 0.84 -0.75 4.62 4.81 1lv3A12 TRP 40 HB2 -0.00 0.04 -0.04 -0.04 3.23 3.19 1lv3A12 TRP 40 HB3 -0.00 -0.02 -0.03 -0.04 3.23 3.13 1lv3A12 TRP 40 HD1 -0.01 0.06 -0.28 -0.04 7.22 6.95 1lv3A12 TRP 40 HE1 -0.02 0.25 0.11 -0.04 10.20 10.50 1lv3A12 TRP 40 HE3 -0.00 -0.06 0.05 -0.04 7.59 7.54 1lv3A12 TRP 40 HZ2 -0.02 0.03 0.00 -0.04 7.44 7.41 1lv3A12 TRP 40 HZ3 -0.00 -0.02 0.02 -0.04 7.13 7.08 1lv3A12 TRP 40 HH2 -0.01 0.00 -0.00 -0.04 7.19 7.14 1lv3A12 ALA 41 H 0.14 0.11 0.09 -0.55 8.40 8.19 1lv3A12 ALA 41 HA 0.07 0.22 0.63 -0.75 4.34 4.50 1lv3A12 ALA 41 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 1lv3A12 ALA 42 H 0.12 0.00 0.04 -0.55 8.40 8.02 1lv3A12 ALA 42 HA 0.06 0.02 0.25 -0.75 4.34 3.92 1lv3A12 ALA 42 HB3 0.06 0.03 -0.04 -0.04 1.41 1.42 1lv3A12 GLU 43 H 0.04 0.00 -0.17 -0.55 8.60 7.93 1lv3A12 GLU 43 HA 0.03 0.11 0.47 -0.75 4.29 4.14 1lv3A12 GLU 43 HB2 0.03 -0.07 0.03 -0.04 2.09 2.04 1lv3A12 GLU 43 HB3 0.02 0.01 0.05 -0.04 1.99 2.04 1lv3A12 GLU 43 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 1lv3A12 GLU 43 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.23 1lv3A12 GLU 44 H 0.02 0.23 0.25 -0.55 8.60 8.55 1lv3A12 GLU 44 HA 0.01 0.14 0.68 -0.75 4.29 4.37 1lv3A12 GLU 44 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 1lv3A12 GLU 44 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 1lv3A12 GLU 44 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1lv3A12 GLU 44 HG3 0.01 0.00 -0.03 -0.04 2.34 2.28 1lv3A12 LYS 45 H 0.01 0.10 0.11 -0.55 8.42 8.09 1lv3A12 LYS 45 HA 0.01 0.19 0.84 -0.75 4.32 4.60 1lv3A12 LYS 45 HB2 0.01 -0.05 -0.06 -0.04 1.87 1.72 1lv3A12 LYS 45 HB3 0.01 0.00 -0.11 -0.04 1.79 1.65 1lv3A12 LYS 45 HG2 0.01 0.04 0.09 -0.04 1.46 1.55 1lv3A12 LYS 45 HG3 0.01 -0.00 -0.06 -0.04 1.46 1.37 1lv3A12 LYS 45 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.54 1lv3A12 LYS 45 HD3 0.01 0.04 -0.16 -0.04 1.68 1.53 1lv3A12 LYS 45 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1lv3A12 LYS 45 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1lv3A12 ARG 46 H 0.01 0.19 0.04 -0.55 8.46 8.14 1lv3A12 ARG 46 HA 0.01 0.13 0.73 -0.75 4.34 4.45 1lv3A12 ARG 46 HB2 0.01 -0.01 0.12 -0.04 1.90 1.97 1lv3A12 ARG 46 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 1lv3A12 ARG 46 HG2 0.01 0.02 -0.14 -0.04 1.67 1.51 1lv3A12 ARG 46 HG3 0.01 0.00 -0.08 -0.04 1.67 1.56 1lv3A12 ARG 46 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.12 1lv3A12 ARG 46 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.11 1lv3A12 ILE 47 H 0.01 0.20 0.07 -0.55 8.25 7.98 1lv3A12 ILE 47 HA 0.01 0.14 0.58 -0.75 4.18 4.15 1lv3A12 ILE 47 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 1lv3A12 ILE 47 HG12 0.01 0.01 -0.04 -0.04 1.49 1.43 1lv3A12 ILE 47 HG13 0.01 -0.05 -0.20 -0.04 1.21 0.92 1lv3A12 ILE 47 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 1lv3A12 ILE 47 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 1lv3A12 PRO 48 HA 0.01 0.03 0.42 -0.51 4.44 4.39 1lv3A12 PRO 48 HB2 0.01 0.02 0.01 -0.04 2.28 2.27 1lv3A12 PRO 48 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1lv3A12 PRO 48 HG2 0.01 0.00 0.12 -0.04 2.03 2.12 1lv3A12 PRO 48 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 1lv3A12 PRO 48 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1lv3A12 PRO 48 HD3 0.01 0.40 0.36 -0.04 3.65 4.37 1lv3A12 SER 49 H 0.01 0.14 0.20 -0.55 8.46 8.26 1lv3A12 SER 49 HA 0.01 0.11 0.66 -0.75 4.49 4.51 1lv3A12 SER 49 HB2 0.01 -0.00 0.11 -0.04 3.95 4.02 1lv3A12 SER 49 HB3 0.00 0.04 -0.15 -0.04 3.93 3.79 1lv3A12 SER 50 H 0.01 0.15 0.09 -0.55 8.46 8.15 1lv3A12 SER 50 HA 0.00 0.07 0.61 -0.75 4.49 4.41 1lv3A12 SER 50 HB2 0.01 0.00 0.08 -0.04 3.95 3.99 1lv3A12 SER 50 HB3 0.00 0.04 -0.18 -0.04 3.93 3.76 1lv3A12 GLY 51 H 0.00 0.13 0.14 -0.55 8.43 8.16 1lv3A12 GLY 51 HA2 0.00 0.08 0.37 -0.51 4.01 3.96 1lv3A12 GLY 51 HA3 -0.00 -0.00 0.32 -0.51 4.01 3.82 1lv3A12 ASP 52 H -0.00 0.05 -0.04 -0.55 8.40 7.86 1lv3A12 ASP 52 HA -0.00 0.18 0.88 -0.75 4.63 4.93 1lv3A12 ASP 52 HB2 -0.00 -0.06 0.09 -0.04 2.71 2.69 1lv3A12 ASP 52 HB3 -0.01 0.01 -0.05 -0.04 2.70 2.62 1lv3A12 LEU 53 H -0.01 0.26 0.14 -0.55 8.37 8.21 1lv3A12 LEU 53 HA -0.01 0.13 0.69 -0.75 4.35 4.41 1lv3A12 LEU 53 HB2 0.00 0.01 -0.00 -0.04 1.64 1.61 1lv3A12 LEU 53 HB3 0.00 0.05 -0.24 -0.04 1.64 1.41 1lv3A12 LEU 53 HG -0.00 -0.07 -0.06 -0.04 1.64 1.47 1lv3A12 LEU 53 HD13 0.01 0.01 -0.22 -0.04 0.93 0.68 1lv3A12 LEU 53 HD23 0.00 0.04 -0.15 -0.04 0.89 0.74 1lv3A12 SER 54 H -0.01 0.16 0.08 -0.55 8.46 8.14 1lv3A12 SER 54 HA -0.03 0.08 0.69 -0.75 4.49 4.47 1lv3A12 SER 54 HB2 -0.04 -0.02 0.09 -0.04 3.95 3.94 1lv3A12 SER 54 HB3 -0.07 0.04 -0.05 -0.04 3.93 3.82 1lv3A12 GLU 55 H -0.03 0.13 0.14 -0.55 8.60 8.30 1lv3A12 GLU 55 HA 0.00 0.17 0.67 -0.75 4.29 4.37 1lv3A12 GLU 55 HB2 -0.01 -0.04 0.18 -0.04 2.09 2.18 1lv3A12 GLU 55 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 1lv3A12 GLU 55 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1lv3A12 GLU 55 HG3 0.01 0.03 -0.11 -0.04 2.34 2.23 1lv3A12 SER 56 H -0.03 0.06 0.11 -0.55 8.46 8.05 1lv3A12 SER 56 HA -0.02 0.13 0.67 -0.75 4.49 4.52 1lv3A12 SER 56 HB2 -0.02 -0.03 0.14 -0.04 3.95 4.00 1lv3A12 SER 56 HB3 -0.04 -0.00 0.06 -0.04 3.93 3.91 1lv3A12 ASP 57 H -0.15 0.26 0.10 -0.55 8.40 8.06 1lv3A12 ASP 57 HA -0.28 0.12 0.86 -0.75 4.63 4.58 1lv3A12 ASP 57 HB2 -0.84 0.01 0.04 -0.04 2.71 1.88 1lv3A12 ASP 57 HB3 -0.80 0.04 -0.08 -0.04 2.70 1.82 1lv3A12 ASP 58 H -0.23 0.14 0.07 -0.55 8.40 7.83 1lv3A12 ASP 58 HA -0.06 0.05 0.51 -0.75 4.63 4.38 1lv3A12 ASP 58 HB2 -0.11 -0.01 0.11 -0.04 2.71 2.67 1lv3A12 ASP 58 HB3 -0.04 0.03 -0.09 -0.04 2.70 2.56 1lv3A12 TRP 59 H 0.20 0.16 0.18 -0.55 7.97 7.96 1lv3A12 TRP 59 HA 0.00 0.16 0.84 -0.75 4.62 4.87 1lv3A12 TRP 59 HB2 0.00 0.01 0.17 -0.04 3.23 3.36 1lv3A12 TRP 59 HB3 0.00 -0.06 -0.02 -0.04 3.23 3.11 1lv3A12 TRP 59 HD1 0.00 -0.02 -0.02 -0.04 7.22 7.14 1lv3A12 TRP 59 HE1 0.00 -0.00 -0.04 -0.04 10.20 10.12 1lv3A12 TRP 59 HE3 0.00 -0.04 0.06 -0.04 7.59 7.56 1lv3A12 TRP 59 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 1lv3A12 TRP 59 HZ3 0.00 -0.02 0.05 -0.04 7.13 7.12 1lv3A12 TRP 59 HH2 0.00 0.01 0.01 -0.04 7.19 7.17 1lv3A12 SER 60 H 0.15 0.23 0.01 -0.55 8.46 8.31 1lv3A12 SER 60 HA 0.09 0.15 0.87 -0.75 4.49 4.85 1lv3A12 SER 60 HB2 0.05 0.02 0.15 -0.04 3.95 4.13 1lv3A12 SER 60 HB3 0.04 0.03 0.03 -0.04 3.93 3.99 1lv3A12 GLU 61 H 0.10 0.13 -0.07 -0.55 8.60 8.21 1lv3A12 GLU 61 HA 0.06 0.19 0.72 -0.75 4.29 4.51 1lv3A12 GLU 61 HB2 0.06 -0.03 -0.01 -0.04 2.09 2.07 1lv3A12 GLU 61 HB3 0.03 -0.04 0.05 -0.04 1.99 1.98 1lv3A12 GLU 61 HG2 0.04 0.04 0.01 -0.04 2.34 2.39 1lv3A12 GLU 61 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 1lv3A12 GLU 62 H 0.04 -0.01 0.06 -0.55 8.60 8.15 1lv3A12 GLU 62 HA 0.02 0.03 0.33 -0.75 4.29 3.91 1lv3A12 GLU 62 HB2 0.02 0.19 -0.26 -0.04 2.09 2.00 1lv3A12 GLU 62 HB3 0.02 -0.01 0.07 -0.04 1.99 2.02 1lv3A12 GLU 62 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 1lv3A12 GLU 62 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1lv3A12 PRO 63 HA 0.01 0.08 0.43 -0.51 4.44 4.45 1lv3A12 PRO 63 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.25 1lv3A12 PRO 63 HB3 -0.00 0.03 0.01 -0.04 2.02 2.01 1lv3A12 PRO 63 HG2 -0.00 0.06 0.10 -0.04 2.03 2.14 1lv3A12 PRO 63 HG3 -0.01 0.02 0.04 -0.04 2.03 2.05 1lv3A12 PRO 63 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 1lv3A12 PRO 63 HD3 0.01 -0.04 0.11 -0.04 3.65 3.69 1lv3A12 LYS 64 H 0.01 0.14 0.20 -0.55 8.42 8.21 1lv3A12 LYS 64 HA 0.00 0.15 0.67 -0.75 4.32 4.39 1lv3A12 LYS 64 HB2 0.01 0.02 0.17 -0.04 1.87 2.02 1lv3A12 LYS 64 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 1lv3A12 LYS 64 HG2 0.01 -0.02 0.00 -0.04 1.46 1.40 1lv3A12 LYS 64 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1lv3A12 LYS 64 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 1lv3A12 LYS 64 HD3 0.01 -0.01 -0.39 -0.04 1.68 1.24 1lv3A12 LYS 64 HE2 0.01 -0.02 0.10 -0.04 2.99 3.03 1lv3A12 LYS 64 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 1lv3A12 GLN 65 H 0.00 0.07 0.04 -0.55 8.47 8.04 1lv3A12 GLN 65 HA 0.00 0.27 0.65 -0.75 4.36 4.52 1lv3A12 GLN 65 HB2 0.00 -0.02 0.08 -0.04 2.15 2.18 1lv3A12 GLN 65 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1lv3A12 GLN 65 HG2 0.00 0.05 -0.03 -0.04 2.40 2.38 1lv3A12 GLN 65 HG3 0.00 -0.04 -0.18 -0.04 2.39 2.13 1lv3A12 GLN 65 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1lv3A12 GLN 65 HE22 0.00 0.00 0.00 -0.04 7.69 7.65