============================================================================= 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 6.360 -6.886 -4.488 -99.200 -91.000 TRP6 18 1.020 6.133 -4.542 -4.048 -99.200 -91.000 PHE 24 1.000 8.012 4.388 -9.898 -99.200 -91.000 PHE 27 1.000 0.367 1.559 -8.512 -99.200 -91.000 TRP 40 1.040 -3.298 12.036 -7.936 -99.200 -91.000 TRP6 40 1.020 -2.179 13.161 -6.148 -99.200 -91.000 TRP 59 1.040 -11.514 3.611 -6.934 -99.200 -91.000 TRP6 59 1.020 -11.697 3.033 -9.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lv3A11 MET 1 H 0.04 0.00 -0.36 -0.55 8.47 7.61 1lv3A11 MET 1 HA 0.02 -0.12 0.13 -0.75 4.52 3.80 1lv3A11 MET 1 HB2 0.02 0.01 0.07 -0.04 2.15 2.21 1lv3A11 MET 1 HB3 0.01 -0.01 0.02 -0.04 2.03 2.01 1lv3A11 MET 1 HG2 0.01 -0.02 -0.01 -0.04 2.63 2.56 1lv3A11 MET 1 HG3 0.01 -0.01 0.02 -0.04 2.56 2.53 1lv3A11 MET 1 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 1lv3A11 SER 2 H 0.02 0.09 -0.05 -0.55 8.46 7.97 1lv3A11 SER 2 HA 0.01 -0.00 0.36 -0.75 4.49 4.11 1lv3A11 SER 2 HB2 0.01 -0.03 -0.37 -0.04 3.95 3.51 1lv3A11 SER 2 HB3 0.01 0.05 0.29 -0.04 3.93 4.24 1lv3A11 GLU 3 H 0.01 0.68 0.08 -0.55 8.60 8.82 1lv3A11 GLU 3 HA 0.01 0.09 0.90 -0.75 4.29 4.54 1lv3A11 GLU 3 HB2 0.01 0.00 0.14 -0.04 2.09 2.20 1lv3A11 GLU 3 HB3 0.01 0.01 0.10 -0.04 1.99 2.06 1lv3A11 GLU 3 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 1lv3A11 GLU 3 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1lv3A11 THR 4 H 0.02 0.09 -0.10 -0.55 8.28 7.75 1lv3A11 THR 4 HA 0.03 -0.06 0.38 -0.75 4.39 3.98 1lv3A11 THR 4 HB 0.02 0.33 0.21 -0.04 4.32 4.84 1lv3A11 THR 4 HG23 0.03 0.03 -0.03 -0.04 1.22 1.22 1lv3A11 ILE 5 H 0.09 0.12 0.14 -0.55 8.25 8.05 1lv3A11 ILE 5 HA 0.07 0.27 0.62 -0.75 4.18 4.39 1lv3A11 ILE 5 HB 0.24 0.01 -0.13 -0.04 1.89 1.97 1lv3A11 ILE 5 HG12 0.12 -0.06 -0.03 -0.04 1.49 1.47 1lv3A11 ILE 5 HG13 0.19 0.06 0.06 -0.04 1.21 1.48 1lv3A11 ILE 5 HG23 0.06 0.03 -0.00 -0.04 0.93 0.98 1lv3A11 ILE 5 HD13 0.30 0.01 -0.07 -0.04 0.88 1.08 1lv3A11 THR 6 H 0.06 0.19 0.12 -0.55 8.28 8.10 1lv3A11 THR 6 HA 0.15 0.07 0.98 -0.75 4.39 4.83 1lv3A11 THR 6 HB 0.04 0.01 -0.23 -0.04 4.32 4.10 1lv3A11 THR 6 HG23 0.06 0.02 -0.34 -0.04 1.22 0.91 1lv3A11 VAL 7 H 0.15 0.43 0.11 -0.55 8.24 8.38 1lv3A11 VAL 7 HA -0.13 0.07 0.73 -0.75 4.13 4.04 1lv3A11 VAL 7 HB -0.39 -0.06 -0.00 -0.04 2.12 1.63 1lv3A11 VAL 7 HG13 0.10 -0.02 -0.02 -0.04 0.97 0.98 1lv3A11 VAL 7 HG23 -0.36 -0.00 -0.05 -0.04 0.95 0.50 1lv3A11 ASN 8 H -0.13 0.15 0.17 -0.55 8.53 8.17 1lv3A11 ASN 8 HA -0.06 0.21 0.81 -0.75 4.76 4.97 1lv3A11 ASN 8 HB2 -0.07 0.02 0.06 -0.04 2.88 2.85 1lv3A11 ASN 8 HB3 -0.09 0.02 -0.11 -0.04 2.79 2.56 1lv3A11 ASN 8 HD21 -0.04 0.03 -0.16 -0.04 7.03 6.81 1lv3A11 ASN 8 HD22 -0.02 0.01 -0.31 -0.04 7.74 7.37 1lv3A11 CYS 9 H -0.07 0.68 0.36 -0.55 8.50 8.93 1lv3A11 CYS 9 HA -0.40 0.16 0.53 -0.75 4.58 4.11 1lv3A11 CYS 9 HB2 -0.01 0.18 0.21 -0.04 2.97 3.32 1lv3A11 CYS 9 HB3 -0.00 -0.25 0.31 -0.04 2.97 2.98 1lv3A11 PRO 10 HA -0.05 0.11 0.33 -0.51 4.44 4.32 1lv3A11 PRO 10 HB2 0.02 0.20 -0.12 -0.04 2.28 2.35 1lv3A11 PRO 10 HB3 -0.11 0.03 -0.11 -0.04 2.02 1.80 1lv3A11 PRO 10 HG2 -0.02 0.09 -0.02 -0.04 2.03 2.04 1lv3A11 PRO 10 HG3 -0.31 0.08 0.06 -0.04 2.03 1.82 1lv3A11 PRO 10 HD2 -1.02 -0.03 0.17 -0.04 3.68 2.75 1lv3A11 PRO 10 HD3 -0.65 0.37 0.35 -0.04 3.65 3.68 1lv3A11 THR 11 H 0.07 -0.21 -0.71 -0.55 8.28 6.88 1lv3A11 THR 11 HA 0.17 0.30 0.91 -0.75 4.39 5.01 1lv3A11 THR 11 HB 0.23 -0.26 0.04 -0.04 4.32 4.29 1lv3A11 THR 11 HG23 0.13 0.00 -0.09 -0.04 1.22 1.22 1lv3A11 CYS 12 H 0.08 -0.15 0.07 -0.55 8.50 7.94 1lv3A11 CYS 12 HA 0.05 0.27 0.83 -0.75 4.58 4.98 1lv3A11 CYS 12 HB2 0.03 0.08 0.01 -0.04 2.97 3.05 1lv3A11 CYS 12 HB3 0.05 -0.08 -0.02 -0.04 2.97 2.89 1lv3A11 GLY 13 H 0.02 -0.10 0.08 -0.55 8.43 7.88 1lv3A11 GLY 13 HA2 -0.01 0.12 0.35 -0.51 4.01 3.95 1lv3A11 GLY 13 HA3 0.01 0.19 0.67 -0.51 4.01 4.37 1lv3A11 LYS 14 H -0.02 0.08 0.25 -0.55 8.42 8.18 1lv3A11 LYS 14 HA 0.00 0.21 0.75 -0.75 4.32 4.53 1lv3A11 LYS 14 HB2 0.02 -0.05 -0.27 -0.04 1.87 1.52 1lv3A11 LYS 14 HB3 0.02 -0.06 -0.05 -0.04 1.79 1.66 1lv3A11 LYS 14 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1lv3A11 LYS 14 HG3 0.01 0.08 0.02 -0.04 1.46 1.53 1lv3A11 LYS 14 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 1lv3A11 LYS 14 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.55 1lv3A11 LYS 14 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 1lv3A11 LYS 14 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1lv3A11 THR 15 H 0.01 0.18 0.09 -0.55 8.28 8.01 1lv3A11 THR 15 HA -0.00 0.08 0.53 -0.75 4.39 4.25 1lv3A11 THR 15 HB 0.01 -0.01 0.12 -0.04 4.32 4.41 1lv3A11 THR 15 HG23 0.02 0.02 -0.22 -0.04 1.22 0.99 1lv3A11 VAL 16 H 0.02 0.67 0.28 -0.55 8.24 8.65 1lv3A11 VAL 16 HA 0.07 0.07 0.88 -0.75 4.13 4.40 1lv3A11 VAL 16 HB 0.11 0.07 0.07 -0.04 2.12 2.33 1lv3A11 VAL 16 HG13 0.16 0.11 0.01 -0.04 0.97 1.21 1lv3A11 VAL 16 HG23 0.07 -0.01 -0.38 -0.04 0.95 0.59 1lv3A11 VAL 17 H 0.08 0.08 0.12 -0.55 8.24 7.98 1lv3A11 VAL 17 HA 0.10 0.07 0.49 -0.75 4.13 4.04 1lv3A11 VAL 17 HB 0.05 0.01 0.09 -0.04 2.12 2.23 1lv3A11 VAL 17 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.90 1lv3A11 VAL 17 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 1lv3A11 TRP 18 H 0.20 0.77 0.46 -0.55 7.97 8.85 1lv3A11 TRP 18 HA 0.01 0.14 0.83 -0.75 4.62 4.84 1lv3A11 TRP 18 HB2 -0.00 -0.00 -0.11 -0.04 3.23 3.07 1lv3A11 TRP 18 HB3 -0.00 -0.04 -0.29 -0.04 3.23 2.86 1lv3A11 TRP 18 HD1 -0.00 -0.07 -0.22 -0.04 7.22 6.89 1lv3A11 TRP 18 HE1 -0.00 0.00 -0.04 -0.04 10.20 10.12 1lv3A11 TRP 18 HE3 0.01 0.17 -0.38 -0.04 7.59 7.35 1lv3A11 TRP 18 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.41 1lv3A11 TRP 18 HZ3 0.03 0.01 -0.07 -0.04 7.13 7.06 1lv3A11 TRP 18 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1lv3A11 GLY 19 H -1.53 0.20 0.03 -0.55 8.43 6.59 1lv3A11 GLY 19 HA2 -0.55 0.02 0.33 -0.51 4.01 3.30 1lv3A11 GLY 19 HA3 -0.24 0.14 0.90 -0.51 4.01 4.31 1lv3A11 GLU 20 H -0.17 0.21 -0.13 -0.55 8.60 7.96 1lv3A11 GLU 20 HA -0.21 0.10 0.53 -0.75 4.29 3.96 1lv3A11 GLU 20 HB2 -0.15 -0.03 -0.31 -0.04 2.09 1.56 1lv3A11 GLU 20 HB3 -0.10 0.00 0.14 -0.04 1.99 1.99 1lv3A11 GLU 20 HG2 -0.16 0.06 0.13 -0.04 2.34 2.34 1lv3A11 GLU 20 HG3 -0.11 -0.02 0.01 -0.04 2.34 2.18 1lv3A11 ILE 21 H -0.11 0.15 -0.00 -0.55 8.25 7.74 1lv3A11 ILE 21 HA -0.04 0.11 0.49 -0.75 4.18 3.98 1lv3A11 ILE 21 HB -0.04 0.14 -0.06 -0.04 1.89 1.90 1lv3A11 ILE 21 HG12 -0.00 -0.01 -0.30 -0.04 1.49 1.13 1lv3A11 ILE 21 HG13 -0.01 0.01 0.01 -0.04 1.21 1.17 1lv3A11 ILE 21 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.63 1lv3A11 ILE 21 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.79 1lv3A11 SER 22 H -0.04 0.03 0.05 -0.55 8.46 7.95 1lv3A11 SER 22 HA 0.01 0.24 0.80 -0.75 4.49 4.78 1lv3A11 SER 22 HB2 0.07 -0.01 0.02 -0.04 3.95 3.99 1lv3A11 SER 22 HB3 0.03 0.01 -0.02 -0.04 3.93 3.91 1lv3A11 PRO 23 HA -0.01 0.12 0.45 -0.51 4.44 4.49 1lv3A11 PRO 23 HB2 0.12 0.03 -0.01 -0.04 2.28 2.38 1lv3A11 PRO 23 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 1lv3A11 PRO 23 HG2 0.13 0.04 0.07 -0.04 2.03 2.23 1lv3A11 PRO 23 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 1lv3A11 PRO 23 HD2 0.08 0.10 0.19 -0.04 3.68 4.00 1lv3A11 PRO 23 HD3 0.03 0.21 0.22 -0.04 3.65 4.08 1lv3A11 PHE 24 H 0.19 0.11 -0.19 -0.55 8.34 7.89 1lv3A11 PHE 24 HA 0.07 0.19 0.77 -0.75 4.62 4.89 1lv3A11 PHE 24 HB2 0.04 -0.11 0.01 -0.04 3.15 3.05 1lv3A11 PHE 24 HB3 0.08 0.16 0.06 -0.04 3.06 3.32 1lv3A11 PHE 24 HD2 0.08 0.15 -0.29 -0.04 7.28 7.18 1lv3A11 PHE 24 HE2 0.01 0.01 -0.24 -0.04 7.38 7.11 1lv3A11 PHE 24 HZ -0.03 -0.07 -0.06 -0.04 7.32 7.12 1lv3A11 ARG 25 H 0.00 0.19 -0.37 -0.55 8.46 7.72 1lv3A11 ARG 25 HA 0.16 0.17 0.37 -0.75 4.34 4.29 1lv3A11 ARG 25 HB2 -0.18 0.03 0.09 -0.04 1.90 1.81 1lv3A11 ARG 25 HB3 -0.08 -0.13 0.02 -0.04 1.80 1.57 1lv3A11 ARG 25 HG2 -0.16 -0.06 -0.16 -0.04 1.67 1.26 1lv3A11 ARG 25 HG3 -0.07 -0.04 -0.09 -0.04 1.67 1.44 1lv3A11 ARG 25 HD2 -0.67 0.07 -0.15 -0.04 3.22 2.44 1lv3A11 ARG 25 HD3 -0.28 -0.33 -0.40 -0.04 3.22 2.17 1lv3A11 PRO 26 HA 0.31 0.01 0.44 -0.51 4.44 4.69 1lv3A11 PRO 26 HB2 0.44 0.01 -0.05 -0.04 2.28 2.65 1lv3A11 PRO 26 HB3 0.49 0.00 0.04 -0.04 2.02 2.52 1lv3A11 PRO 26 HG2 0.06 0.02 0.04 -0.04 2.03 2.11 1lv3A11 PRO 26 HG3 0.29 0.03 0.04 -0.04 2.03 2.35 1lv3A11 PRO 26 HD2 0.02 0.01 -0.03 -0.04 3.68 3.64 1lv3A11 PRO 26 HD3 0.17 0.06 0.11 -0.04 3.65 3.96 1lv3A11 PHE 27 H -0.00 0.09 0.04 -0.55 8.34 7.91 1lv3A11 PHE 27 HA 0.10 -0.09 0.31 -0.75 4.62 4.18 1lv3A11 PHE 27 HB2 0.28 0.34 -0.18 -0.04 3.15 3.55 1lv3A11 PHE 27 HB3 0.16 -0.24 0.08 -0.04 3.06 3.01 1lv3A11 PHE 27 HD2 0.08 -0.14 -0.32 -0.04 7.28 6.87 1lv3A11 PHE 27 HE2 0.05 0.05 -0.09 -0.04 7.38 7.35 1lv3A11 PHE 27 HZ 0.06 0.19 0.01 -0.04 7.32 7.53 1lv3A11 CYS 28 H 0.23 -0.07 0.14 -0.55 8.50 8.26 1lv3A11 CYS 28 HA 0.13 0.32 0.68 -0.75 4.58 4.96 1lv3A11 CYS 28 HB2 0.02 0.05 0.03 -0.04 2.97 3.03 1lv3A11 CYS 28 HB3 0.06 0.02 -0.01 -0.04 2.97 2.99 1lv3A11 SER 29 H 0.09 -0.01 0.10 -0.55 8.46 8.08 1lv3A11 SER 29 HA -0.70 0.29 0.76 -0.75 4.49 4.09 1lv3A11 SER 29 HB2 -0.08 -0.02 -0.07 -0.04 3.95 3.74 1lv3A11 SER 29 HB3 -0.14 -0.26 0.01 -0.04 3.93 3.49 1lv3A11 LYS 30 H -0.55 0.24 0.13 -0.55 8.42 7.68 1lv3A11 LYS 30 HA 0.28 0.17 0.38 -0.75 4.32 4.39 1lv3A11 LYS 30 HB2 -0.06 0.03 0.15 -0.04 1.87 1.95 1lv3A11 LYS 30 HB3 -0.06 0.02 -0.01 -0.04 1.79 1.70 1lv3A11 LYS 30 HG2 0.31 0.03 0.06 -0.04 1.46 1.82 1lv3A11 LYS 30 HG3 0.25 0.05 0.02 -0.04 1.46 1.74 1lv3A11 LYS 30 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.66 1lv3A11 LYS 30 HD3 -0.08 -0.04 -0.08 -0.04 1.68 1.43 1lv3A11 LYS 30 HE2 -0.10 -0.05 0.02 -0.04 2.99 2.82 1lv3A11 LYS 30 HE3 -0.04 0.05 -0.00 -0.04 2.99 2.95 1lv3A11 ARG 31 H -0.13 0.06 -0.18 -0.55 8.46 7.66 1lv3A11 ARG 31 HA -0.16 0.13 0.43 -0.75 4.34 3.99 1lv3A11 ARG 31 HB2 -0.08 -0.02 0.10 -0.04 1.90 1.86 1lv3A11 ARG 31 HB3 -0.05 0.03 -0.07 -0.04 1.80 1.68 1lv3A11 ARG 31 HG2 -0.11 0.04 0.04 -0.04 1.67 1.59 1lv3A11 ARG 31 HG3 -0.06 0.04 0.02 -0.04 1.67 1.63 1lv3A11 ARG 31 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.07 1lv3A11 ARG 31 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1lv3A11 CYS 32 H -0.03 0.03 -0.22 -0.55 8.50 7.74 1lv3A11 CYS 32 HA 0.07 0.08 0.29 -0.75 4.58 4.27 1lv3A11 CYS 32 HB2 0.13 -0.04 0.18 -0.04 2.97 3.19 1lv3A11 CYS 32 HB3 0.35 -0.00 -0.01 -0.04 2.97 3.27 1lv3A11 GLN 33 H -0.09 0.36 -0.34 -0.55 8.47 7.85 1lv3A11 GLN 33 HA -1.36 0.06 0.37 -0.75 4.36 2.68 1lv3A11 GLN 33 HB2 -0.48 0.01 0.03 -0.04 2.15 1.67 1lv3A11 GLN 33 HB3 -0.28 0.10 0.03 -0.04 2.02 1.83 1lv3A11 GLN 33 HG2 -0.53 0.00 -0.01 -0.04 2.40 1.83 1lv3A11 GLN 33 HG3 -1.60 -0.01 -0.02 -0.04 2.39 0.71 1lv3A11 GLN 33 HE21 -0.16 -0.00 -0.09 -0.04 6.97 6.67 1lv3A11 GLN 33 HE22 -0.09 -0.01 -0.04 -0.04 7.69 7.51 1lv3A11 LEU 34 H -0.22 0.28 -0.31 -0.55 8.37 7.57 1lv3A11 LEU 34 HA -0.45 0.03 0.43 -0.75 4.35 3.60 1lv3A11 LEU 34 HB2 -0.44 0.11 0.22 -0.04 1.64 1.49 1lv3A11 LEU 34 HB3 -0.40 -0.06 0.21 -0.04 1.64 1.35 1lv3A11 LEU 34 HG -3.09 -0.06 -0.08 -0.04 1.64 -1.63 1lv3A11 LEU 34 HD13 -1.48 0.01 0.01 -0.04 0.93 -0.57 1lv3A11 LEU 34 HD23 -0.60 -0.01 -0.02 -0.04 0.89 0.22 1lv3A11 ILE 35 H -0.06 0.47 0.04 -0.55 8.25 8.16 1lv3A11 ILE 35 HA 0.35 -0.10 0.33 -0.75 4.18 4.00 1lv3A11 ILE 35 HB 0.09 -0.00 -0.02 -0.04 1.89 1.91 1lv3A11 ILE 35 HG12 0.09 0.11 -0.21 -0.04 1.49 1.44 1lv3A11 ILE 35 HG13 0.11 -0.13 -0.00 -0.04 1.21 1.15 1lv3A11 ILE 35 HG23 0.11 0.06 -0.23 -0.04 0.93 0.83 1lv3A11 ILE 35 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.72 1lv3A11 ASP 36 H 0.09 0.19 -0.84 -0.55 8.40 7.29 1lv3A11 ASP 36 HA 0.29 0.02 0.27 -0.75 4.63 4.46 1lv3A11 ASP 36 HB2 0.26 -0.01 0.09 -0.04 2.71 3.01 1lv3A11 ASP 36 HB3 0.04 0.16 0.13 -0.04 2.70 2.99 1lv3A11 LEU 37 H 0.26 0.41 -0.10 -0.55 8.37 8.39 1lv3A11 LEU 37 HA 0.22 0.23 0.54 -0.75 4.35 4.58 1lv3A11 LEU 37 HB2 0.68 0.07 0.25 -0.04 1.64 2.60 1lv3A11 LEU 37 HB3 0.18 -0.16 0.04 -0.04 1.64 1.66 1lv3A11 LEU 37 HG 0.18 0.09 0.11 -0.04 1.64 1.98 1lv3A11 LEU 37 HD13 0.34 -0.01 0.05 -0.04 0.93 1.27 1lv3A11 LEU 37 HD23 0.14 -0.03 0.03 -0.04 0.89 0.99 1lv3A11 GLY 38 H 0.32 0.15 -0.01 -0.55 8.43 8.34 1lv3A11 GLY 38 HA2 -0.02 0.14 0.29 -0.51 4.01 3.91 1lv3A11 GLY 38 HA3 -0.14 0.16 0.84 -0.51 4.01 4.37 1lv3A11 GLU 39 H -0.78 0.06 -0.00 -0.55 8.60 7.33 1lv3A11 GLU 39 HA -0.50 0.30 0.80 -0.75 4.29 4.14 1lv3A11 GLU 39 HB2 -1.45 -0.06 0.06 -0.04 2.09 0.59 1lv3A11 GLU 39 HB3 -0.94 0.02 0.19 -0.04 1.99 1.22 1lv3A11 GLU 39 HG2 -0.35 0.06 -0.01 -0.04 2.34 2.00 1lv3A11 GLU 39 HG3 -0.34 0.23 -0.33 -0.04 2.34 1.86 1lv3A11 TRP 40 H -0.27 0.09 -0.39 -0.55 7.97 6.85 1lv3A11 TRP 40 HA -0.02 0.18 0.73 -0.75 4.62 4.76 1lv3A11 TRP 40 HB2 -0.02 -0.03 -0.02 -0.04 3.23 3.12 1lv3A11 TRP 40 HB3 -0.01 0.02 0.02 -0.04 3.23 3.21 1lv3A11 TRP 40 HD1 -0.02 0.07 -0.31 -0.04 7.22 6.92 1lv3A11 TRP 40 HE1 -0.01 0.20 0.13 -0.04 10.20 10.47 1lv3A11 TRP 40 HE3 -0.01 0.01 0.01 -0.04 7.59 7.55 1lv3A11 TRP 40 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.41 1lv3A11 TRP 40 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 1lv3A11 TRP 40 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.14 1lv3A11 ALA 41 H 0.27 0.15 0.09 -0.55 8.40 8.37 1lv3A11 ALA 41 HA 0.04 0.14 0.70 -0.75 4.34 4.47 1lv3A11 ALA 41 HB3 0.08 0.02 -0.02 -0.04 1.41 1.45 1lv3A11 ALA 42 H -0.00 0.12 0.15 -0.55 8.40 8.12 1lv3A11 ALA 42 HA -0.07 0.15 0.61 -0.75 4.34 4.28 1lv3A11 ALA 42 HB3 -0.05 -0.03 0.14 -0.04 1.41 1.43 1lv3A11 GLU 43 H 0.01 -0.01 -0.00 -0.55 8.60 8.06 1lv3A11 GLU 43 HA 0.03 0.42 0.86 -0.75 4.29 4.85 1lv3A11 GLU 43 HB2 0.02 -0.10 -0.03 -0.04 2.09 1.95 1lv3A11 GLU 43 HB3 0.01 0.00 -0.50 -0.04 1.99 1.47 1lv3A11 GLU 43 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.14 1lv3A11 GLU 43 HG3 0.01 -0.09 -0.13 -0.04 2.34 2.10 1lv3A11 GLU 44 H 0.04 0.25 0.22 -0.55 8.60 8.56 1lv3A11 GLU 44 HA 0.03 0.08 0.68 -0.75 4.29 4.32 1lv3A11 GLU 44 HB2 0.03 0.22 0.11 -0.04 2.09 2.41 1lv3A11 GLU 44 HB3 0.02 -0.18 0.02 -0.04 1.99 1.81 1lv3A11 GLU 44 HG2 0.05 -0.12 -0.10 -0.04 2.34 2.13 1lv3A11 GLU 44 HG3 0.05 0.04 -0.26 -0.04 2.34 2.13 1lv3A11 LYS 45 H 0.01 0.08 0.06 -0.55 8.42 8.02 1lv3A11 LYS 45 HA 0.01 0.12 0.28 -0.75 4.32 3.97 1lv3A11 LYS 45 HB2 0.00 -0.08 0.14 -0.04 1.87 1.89 1lv3A11 LYS 45 HB3 0.00 0.05 -0.05 -0.04 1.79 1.75 1lv3A11 LYS 45 HG2 0.01 0.05 -0.00 -0.04 1.46 1.47 1lv3A11 LYS 45 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 1lv3A11 LYS 45 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 1lv3A11 LYS 45 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1lv3A11 LYS 45 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1lv3A11 LYS 45 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.95 1lv3A11 ARG 46 H 0.01 -0.03 -0.09 -0.55 8.46 7.78 1lv3A11 ARG 46 HA 0.00 0.08 0.35 -0.75 4.34 4.01 1lv3A11 ARG 46 HB2 0.01 -0.14 0.09 -0.04 1.90 1.81 1lv3A11 ARG 46 HB3 0.01 0.08 -0.05 -0.04 1.80 1.79 1lv3A11 ARG 46 HG2 -0.00 0.06 0.01 -0.04 1.67 1.70 1lv3A11 ARG 46 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.61 1lv3A11 ARG 46 HD2 -0.01 -0.08 0.02 -0.04 3.22 3.11 1lv3A11 ARG 46 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.19 1lv3A11 ILE 47 H 0.02 -0.09 -0.23 -0.55 8.25 7.41 1lv3A11 ILE 47 HA 0.02 0.23 0.70 -0.75 4.18 4.37 1lv3A11 ILE 47 HB 0.03 -0.10 0.14 -0.04 1.89 1.92 1lv3A11 ILE 47 HG12 0.02 0.11 -0.02 -0.04 1.49 1.57 1lv3A11 ILE 47 HG13 0.02 -0.07 -0.23 -0.04 1.21 0.88 1lv3A11 ILE 47 HG23 0.03 0.04 -0.12 -0.04 0.93 0.85 1lv3A11 ILE 47 HD13 0.03 -0.03 0.00 -0.04 0.88 0.83 1lv3A11 PRO 48 HA 0.02 0.13 0.39 -0.51 4.44 4.47 1lv3A11 PRO 48 HB2 0.01 -0.04 0.18 -0.04 2.28 2.39 1lv3A11 PRO 48 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1lv3A11 PRO 48 HG2 0.01 -0.02 0.13 -0.04 2.03 2.11 1lv3A11 PRO 48 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1lv3A11 PRO 48 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 1lv3A11 PRO 48 HD3 0.01 0.50 0.23 -0.04 3.65 4.35 1lv3A11 SER 49 H 0.03 0.30 0.19 -0.55 8.46 8.43 1lv3A11 SER 49 HA 0.04 0.18 0.80 -0.75 4.49 4.75 1lv3A11 SER 49 HB2 0.06 -0.03 0.13 -0.04 3.95 4.06 1lv3A11 SER 49 HB3 0.07 0.03 0.00 -0.04 3.93 4.00 1lv3A11 SER 50 H 0.03 0.23 0.00 -0.55 8.46 8.17 1lv3A11 SER 50 HA 0.00 0.08 0.50 -0.75 4.49 4.32 1lv3A11 SER 50 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.86 1lv3A11 SER 50 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.85 1lv3A11 GLY 51 H -0.04 0.14 0.09 -0.55 8.43 8.06 1lv3A11 GLY 51 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.74 1lv3A11 GLY 51 HA3 0.07 0.11 0.66 -0.51 4.01 4.34 1lv3A11 ASP 52 H -0.21 0.10 0.16 -0.55 8.40 7.90 1lv3A11 ASP 52 HA -1.39 0.21 0.97 -0.75 4.63 3.66 1lv3A11 ASP 52 HB2 -0.22 0.19 0.11 -0.04 2.71 2.75 1lv3A11 ASP 52 HB3 -0.28 -0.11 0.28 -0.04 2.70 2.56 1lv3A11 LEU 53 H -1.89 0.24 0.02 -0.55 8.37 6.20 1lv3A11 LEU 53 HA -0.30 0.18 0.89 -0.75 4.35 4.37 1lv3A11 LEU 53 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 1lv3A11 LEU 53 HB3 0.02 -0.01 0.17 -0.04 1.64 1.78 1lv3A11 LEU 53 HG -0.12 0.07 -0.04 -0.04 1.64 1.51 1lv3A11 LEU 53 HD13 0.03 0.00 -0.08 -0.04 0.93 0.84 1lv3A11 LEU 53 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 1lv3A11 SER 54 H -0.34 0.36 -0.07 -0.55 8.46 7.86 1lv3A11 SER 54 HA -0.07 0.06 0.70 -0.75 4.49 4.42 1lv3A11 SER 54 HB2 -0.04 -0.25 0.04 -0.04 3.95 3.66 1lv3A11 SER 54 HB3 -0.14 0.03 0.01 -0.04 3.93 3.78 1lv3A11 GLU 55 H -0.05 0.11 0.06 -0.55 8.60 8.17 1lv3A11 GLU 55 HA -0.12 0.24 0.78 -0.75 4.29 4.43 1lv3A11 GLU 55 HB2 -0.07 0.03 0.03 -0.04 2.09 2.04 1lv3A11 GLU 55 HB3 -0.06 0.00 0.01 -0.04 1.99 1.90 1lv3A11 GLU 55 HG2 -0.03 -0.19 0.12 -0.04 2.34 2.19 1lv3A11 GLU 55 HG3 -0.03 0.05 -0.08 -0.04 2.34 2.24 1lv3A11 SER 56 H -0.04 0.03 -0.13 -0.55 8.46 7.77 1lv3A11 SER 56 HA -0.10 0.11 0.53 -0.75 4.49 4.28 1lv3A11 SER 56 HB2 -0.05 -0.05 -0.29 -0.04 3.95 3.52 1lv3A11 SER 56 HB3 -0.03 0.02 0.10 -0.04 3.93 3.99 1lv3A11 ASP 57 H -0.04 0.15 -0.09 -0.55 8.40 7.87 1lv3A11 ASP 57 HA 0.07 0.05 0.29 -0.75 4.63 4.28 1lv3A11 ASP 57 HB2 0.02 0.18 -0.09 -0.04 2.71 2.78 1lv3A11 ASP 57 HB3 0.05 0.01 0.13 -0.04 2.70 2.85 1lv3A11 ASP 58 H 0.10 0.07 0.00 -0.55 8.40 8.03 1lv3A11 ASP 58 HA 0.12 0.23 0.89 -0.75 4.63 5.12 1lv3A11 ASP 58 HB2 0.10 -0.18 0.15 -0.04 2.71 2.74 1lv3A11 ASP 58 HB3 0.27 0.12 0.06 -0.04 2.70 3.11 1lv3A11 TRP 59 H 0.33 0.09 0.20 -0.55 7.97 8.04 1lv3A11 TRP 59 HA 0.03 0.01 0.72 -0.75 4.62 4.63 1lv3A11 TRP 59 HB2 0.05 0.21 0.28 -0.04 3.23 3.72 1lv3A11 TRP 59 HB3 0.06 0.15 0.07 -0.04 3.23 3.47 1lv3A11 TRP 59 HD1 0.01 -0.14 -0.29 -0.04 7.22 6.76 1lv3A11 TRP 59 HE1 0.01 0.03 0.04 -0.04 10.20 10.24 1lv3A11 TRP 59 HE3 0.05 0.14 -0.02 -0.04 7.59 7.72 1lv3A11 TRP 59 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 1lv3A11 TRP 59 HZ3 0.03 -0.06 0.03 -0.04 7.13 7.09 1lv3A11 TRP 59 HH2 0.02 -0.10 0.11 -0.04 7.19 7.18 1lv3A11 SER 60 H 0.03 0.02 0.17 -0.55 8.46 8.14 1lv3A11 SER 60 HA 0.18 0.21 0.78 -0.75 4.49 4.91 1lv3A11 SER 60 HB2 0.06 0.03 -0.08 -0.04 3.95 3.92 1lv3A11 SER 60 HB3 0.06 -0.01 -0.08 -0.04 3.93 3.86 1lv3A11 GLU 61 H -0.04 0.09 0.12 -0.55 8.60 8.22 1lv3A11 GLU 61 HA -0.04 0.22 0.87 -0.75 4.29 4.59 1lv3A11 GLU 61 HB2 -0.06 -0.03 0.12 -0.04 2.09 2.09 1lv3A11 GLU 61 HB3 -0.09 0.01 0.26 -0.04 1.99 2.13 1lv3A11 GLU 61 HG2 -0.08 -0.02 0.03 -0.04 2.34 2.23 1lv3A11 GLU 61 HG3 -0.08 0.05 0.05 -0.04 2.34 2.32 1lv3A11 GLU 62 H -0.09 0.22 -0.26 -0.55 8.60 7.92 1lv3A11 GLU 62 HA -0.21 0.18 0.88 -0.75 4.29 4.39 1lv3A11 GLU 62 HB2 -0.62 0.11 0.05 -0.04 2.09 1.58 1lv3A11 GLU 62 HB3 -0.42 -0.03 -0.08 -0.04 1.99 1.41 1lv3A11 GLU 62 HG2 -0.45 -0.03 0.08 -0.04 2.34 1.89 1lv3A11 GLU 62 HG3 -2.08 0.10 -0.06 -0.04 2.34 0.26 1lv3A11 PRO 63 HA 0.02 0.36 0.55 -0.51 4.44 4.86 1lv3A11 PRO 63 HB2 -0.00 0.10 -0.12 -0.04 2.28 2.22 1lv3A11 PRO 63 HB3 -0.03 -0.05 0.01 -0.04 2.02 1.92 1lv3A11 PRO 63 HG2 -0.07 0.03 -0.01 -0.04 2.03 1.93 1lv3A11 PRO 63 HG3 -0.07 0.01 0.02 -0.04 2.03 1.95 1lv3A11 PRO 63 HD2 -0.20 0.09 0.20 -0.04 3.68 3.73 1lv3A11 PRO 63 HD3 -0.13 0.15 0.18 -0.04 3.65 3.80 1lv3A11 LYS 64 H 0.14 0.16 0.10 -0.55 8.42 8.27 1lv3A11 LYS 64 HA 0.62 0.13 0.51 -0.75 4.32 4.82 1lv3A11 LYS 64 HB2 0.19 0.01 0.19 -0.04 1.87 2.22 1lv3A11 LYS 64 HB3 0.15 -0.06 -0.04 -0.04 1.79 1.79 1lv3A11 LYS 64 HG2 0.12 0.07 -0.01 -0.04 1.46 1.61 1lv3A11 LYS 64 HG3 0.20 0.09 -0.10 -0.04 1.46 1.61 1lv3A11 LYS 64 HD2 0.20 -0.01 0.01 -0.04 1.69 1.85 1lv3A11 LYS 64 HD3 0.50 -0.02 -0.00 -0.04 1.68 2.12 1lv3A11 LYS 64 HE2 0.16 -0.10 -0.01 -0.04 2.99 3.01 1lv3A11 LYS 64 HE3 0.12 0.08 -0.06 -0.04 2.99 3.08 1lv3A11 GLN 65 H 0.41 0.27 0.14 -0.55 8.47 8.75 1lv3A11 GLN 65 HA 0.15 -0.00 0.21 -0.75 4.36 3.97 1lv3A11 GLN 65 HB2 0.08 0.31 0.19 -0.04 2.15 2.68 1lv3A11 GLN 65 HB3 0.07 -0.07 0.08 -0.04 2.02 2.05 1lv3A11 GLN 65 HG2 0.10 0.04 -0.03 -0.04 2.40 2.47 1lv3A11 GLN 65 HG3 0.09 -0.06 -0.51 -0.04 2.39 1.86 1lv3A11 GLN 65 HE21 0.05 0.03 -0.04 -0.04 6.97 6.96 1lv3A11 GLN 65 HE22 0.03 -0.05 0.03 -0.04 7.69 7.66