============================================================================= 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 6.553 -6.278 -3.994 -99.200 -91.000 TRP6 18 1.020 6.513 -3.906 -3.659 -99.200 -91.000 PHE 24 1.000 7.364 4.165 -10.169 -99.200 -91.000 PHE 27 1.000 0.832 1.195 -8.052 -99.200 -91.000 TRP 40 1.040 -3.471 11.708 -7.901 -99.200 -91.000 TRP6 40 1.020 -2.383 13.206 -6.388 -99.200 -91.000 TRP 59 1.040 -21.663 25.824 -23.030 -99.200 -91.000 TRP6 59 1.020 -20.886 24.279 -24.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lv3A17 MET 1 H 0.01 0.00 -0.04 -0.55 8.47 7.89 1lv3A17 MET 1 HA 0.01 -0.10 0.17 -0.75 4.52 3.85 1lv3A17 MET 1 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 1lv3A17 MET 1 HB3 0.01 0.02 -0.05 -0.04 2.03 1.97 1lv3A17 MET 1 HG2 0.01 0.03 -0.08 -0.04 2.63 2.54 1lv3A17 MET 1 HG3 0.01 -0.14 0.08 -0.04 2.56 2.47 1lv3A17 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 1lv3A17 SER 2 H 0.01 0.10 0.07 -0.55 8.46 8.09 1lv3A17 SER 2 HA 0.01 0.01 0.34 -0.75 4.49 4.09 1lv3A17 SER 2 HB2 0.00 -0.05 -0.29 -0.04 3.95 3.57 1lv3A17 SER 2 HB3 0.00 0.08 0.27 -0.04 3.93 4.24 1lv3A17 GLU 3 H 0.02 0.07 -0.03 -0.55 8.60 8.12 1lv3A17 GLU 3 HA 0.01 0.22 0.87 -0.75 4.29 4.64 1lv3A17 GLU 3 HB2 0.02 0.04 -0.10 -0.04 2.09 2.01 1lv3A17 GLU 3 HB3 0.02 0.09 -0.23 -0.04 1.99 1.82 1lv3A17 GLU 3 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.27 1lv3A17 GLU 3 HG3 0.03 0.03 -0.15 -0.04 2.34 2.21 1lv3A17 THR 4 H 0.02 0.19 0.08 -0.55 8.28 8.02 1lv3A17 THR 4 HA 0.04 0.13 0.80 -0.75 4.39 4.60 1lv3A17 THR 4 HB 0.02 -0.03 0.20 -0.04 4.32 4.47 1lv3A17 THR 4 HG23 0.01 0.02 -0.00 -0.04 1.22 1.21 1lv3A17 ILE 5 H 0.12 0.18 0.14 -0.55 8.25 8.14 1lv3A17 ILE 5 HA 0.06 0.09 0.51 -0.75 4.18 4.08 1lv3A17 ILE 5 HB 0.04 0.01 0.03 -0.04 1.89 1.93 1lv3A17 ILE 5 HG12 0.23 0.02 0.00 -0.04 1.49 1.70 1lv3A17 ILE 5 HG13 0.36 -0.02 -0.01 -0.04 1.21 1.50 1lv3A17 ILE 5 HG23 0.06 0.03 -0.05 -0.04 0.93 0.92 1lv3A17 ILE 5 HD13 -0.11 0.00 -0.20 -0.04 0.88 0.54 1lv3A17 THR 6 H 0.05 0.16 0.12 -0.55 8.28 8.06 1lv3A17 THR 6 HA 0.12 0.12 0.99 -0.75 4.39 4.87 1lv3A17 THR 6 HB 0.05 0.01 -0.30 -0.04 4.32 4.04 1lv3A17 THR 6 HG23 0.05 0.00 -0.23 -0.04 1.22 1.00 1lv3A17 VAL 7 H 0.11 0.43 0.13 -0.55 8.24 8.37 1lv3A17 VAL 7 HA -0.11 0.04 0.63 -0.75 4.13 3.93 1lv3A17 VAL 7 HB -0.07 0.20 0.19 -0.04 2.12 2.41 1lv3A17 VAL 7 HG13 -0.37 -0.02 -0.10 -0.04 0.97 0.43 1lv3A17 VAL 7 HG23 -0.53 -0.02 -0.07 -0.04 0.95 0.28 1lv3A17 ASN 8 H -0.03 0.17 0.19 -0.55 8.53 8.31 1lv3A17 ASN 8 HA 0.04 0.12 0.63 -0.75 4.76 4.79 1lv3A17 ASN 8 HB2 0.01 0.04 0.05 -0.04 2.88 2.94 1lv3A17 ASN 8 HB3 0.02 0.01 -0.03 -0.04 2.79 2.75 1lv3A17 ASN 8 HD21 0.04 0.11 -0.38 -0.04 7.03 6.76 1lv3A17 ASN 8 HD22 0.03 -0.03 -0.29 -0.04 7.74 7.41 1lv3A17 CYS 9 H 0.09 0.72 0.32 -0.55 8.50 9.07 1lv3A17 CYS 9 HA 0.32 0.14 0.52 -0.75 4.58 4.81 1lv3A17 CYS 9 HB2 0.17 0.20 0.19 -0.04 2.97 3.49 1lv3A17 CYS 9 HB3 0.10 -0.24 0.26 -0.04 2.97 3.05 1lv3A17 PRO 10 HA 0.06 0.14 0.40 -0.51 4.44 4.53 1lv3A17 PRO 10 HB2 0.06 0.08 -0.02 -0.04 2.28 2.36 1lv3A17 PRO 10 HB3 0.07 0.06 0.08 -0.04 2.02 2.19 1lv3A17 PRO 10 HG2 0.13 0.05 0.05 -0.04 2.03 2.22 1lv3A17 PRO 10 HG3 0.22 0.08 0.09 -0.04 2.03 2.38 1lv3A17 PRO 10 HD2 0.38 -0.05 0.24 -0.04 3.68 4.21 1lv3A17 PRO 10 HD3 0.30 0.40 0.36 -0.04 3.65 4.67 1lv3A17 THR 11 H 0.06 -0.00 -0.14 -0.55 8.28 7.65 1lv3A17 THR 11 HA 0.00 0.19 0.42 -0.75 4.39 4.25 1lv3A17 THR 11 HB -0.02 -0.23 0.11 -0.04 4.32 4.14 1lv3A17 THR 11 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 1lv3A17 CYS 12 H 0.04 -0.15 -0.13 -0.55 8.50 7.71 1lv3A17 CYS 12 HA 0.01 0.26 0.80 -0.75 4.58 4.90 1lv3A17 CYS 12 HB2 0.01 0.08 -0.04 -0.04 2.97 2.98 1lv3A17 CYS 12 HB3 0.00 -0.07 -0.07 -0.04 2.97 2.79 1lv3A17 GLY 13 H 0.05 -0.13 -0.06 -0.55 8.43 7.74 1lv3A17 GLY 13 HA2 0.04 0.16 0.32 -0.51 4.01 4.02 1lv3A17 GLY 13 HA3 0.03 0.19 0.78 -0.51 4.01 4.49 1lv3A17 LYS 14 H 0.06 0.14 0.20 -0.55 8.42 8.27 1lv3A17 LYS 14 HA 0.03 0.19 0.74 -0.75 4.32 4.53 1lv3A17 LYS 14 HB2 0.04 -0.03 -0.28 -0.04 1.87 1.56 1lv3A17 LYS 14 HB3 0.06 -0.07 -0.02 -0.04 1.79 1.73 1lv3A17 LYS 14 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 1lv3A17 LYS 14 HG3 0.02 0.04 -0.02 -0.04 1.46 1.47 1lv3A17 LYS 14 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 1lv3A17 LYS 14 HD3 0.05 -0.05 -0.15 -0.04 1.68 1.49 1lv3A17 LYS 14 HE2 0.03 0.06 -0.04 -0.04 2.99 3.00 1lv3A17 LYS 14 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1lv3A17 THR 15 H 0.03 0.18 0.07 -0.55 8.28 8.02 1lv3A17 THR 15 HA 0.04 0.02 0.42 -0.75 4.39 4.12 1lv3A17 THR 15 HB 0.03 0.00 0.10 -0.04 4.32 4.42 1lv3A17 THR 15 HG23 0.03 0.01 -0.21 -0.04 1.22 1.01 1lv3A17 VAL 16 H 0.06 0.45 0.09 -0.55 8.24 8.29 1lv3A17 VAL 16 HA 0.07 0.07 0.89 -0.75 4.13 4.41 1lv3A17 VAL 16 HB 0.11 0.10 0.19 -0.04 2.12 2.48 1lv3A17 VAL 16 HG13 0.14 0.13 0.05 -0.04 0.97 1.26 1lv3A17 VAL 16 HG23 0.11 -0.12 -0.41 -0.04 0.95 0.49 1lv3A17 VAL 17 H 0.07 0.10 0.11 -0.55 8.24 7.96 1lv3A17 VAL 17 HA 0.09 0.03 0.42 -0.75 4.13 3.92 1lv3A17 VAL 17 HB 0.04 0.01 0.07 -0.04 2.12 2.20 1lv3A17 VAL 17 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1lv3A17 VAL 17 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 1lv3A17 TRP 18 H 0.18 0.56 0.39 -0.55 7.97 8.56 1lv3A17 TRP 18 HA -0.04 0.13 0.86 -0.75 4.62 4.81 1lv3A17 TRP 18 HB2 -0.06 -0.02 -0.05 -0.04 3.23 3.06 1lv3A17 TRP 18 HB3 -0.04 0.13 -0.05 -0.04 3.23 3.22 1lv3A17 TRP 18 HD1 -0.04 -0.05 -0.17 -0.04 7.22 6.93 1lv3A17 TRP 18 HE1 -0.04 -0.00 -0.02 -0.04 10.20 10.09 1lv3A17 TRP 18 HE3 -0.11 0.10 -0.33 -0.04 7.59 7.21 1lv3A17 TRP 18 HZ2 -0.05 0.01 0.01 -0.04 7.44 7.36 1lv3A17 TRP 18 HZ3 -0.15 0.02 -0.02 -0.04 7.13 6.93 1lv3A17 TRP 18 HH2 -0.09 0.01 0.01 -0.04 7.19 7.09 1lv3A17 GLY 19 H -1.55 0.20 0.05 -0.55 8.43 6.57 1lv3A17 GLY 19 HA2 -0.65 0.03 0.34 -0.51 4.01 3.22 1lv3A17 GLY 19 HA3 -0.29 0.15 0.87 -0.51 4.01 4.23 1lv3A17 GLU 20 H -0.20 0.20 -0.15 -0.55 8.60 7.90 1lv3A17 GLU 20 HA -0.23 0.11 0.53 -0.75 4.29 3.94 1lv3A17 GLU 20 HB2 -0.18 0.02 -0.30 -0.04 2.09 1.59 1lv3A17 GLU 20 HB3 -0.12 -0.01 0.15 -0.04 1.99 1.97 1lv3A17 GLU 20 HG2 -0.10 -0.02 0.01 -0.04 2.34 2.18 1lv3A17 GLU 20 HG3 -0.11 0.01 -0.06 -0.04 2.34 2.14 1lv3A17 ILE 21 H -0.14 0.10 0.01 -0.55 8.25 7.67 1lv3A17 ILE 21 HA -0.05 0.14 0.56 -0.75 4.18 4.08 1lv3A17 ILE 21 HB -0.05 0.11 -0.12 -0.04 1.89 1.78 1lv3A17 ILE 21 HG12 -0.02 -0.01 -0.27 -0.04 1.49 1.15 1lv3A17 ILE 21 HG13 -0.02 0.02 0.04 -0.04 1.21 1.20 1lv3A17 ILE 21 HG23 -0.05 -0.03 -0.18 -0.04 0.93 0.63 1lv3A17 ILE 21 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 1lv3A17 SER 22 H -0.06 -0.01 0.07 -0.55 8.46 7.91 1lv3A17 SER 22 HA 0.00 0.24 0.82 -0.75 4.49 4.80 1lv3A17 SER 22 HB2 0.05 -0.01 -0.00 -0.04 3.95 3.95 1lv3A17 SER 22 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 1lv3A17 PRO 23 HA -0.00 0.12 0.45 -0.51 4.44 4.50 1lv3A17 PRO 23 HB2 0.11 0.04 -0.02 -0.04 2.28 2.37 1lv3A17 PRO 23 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 1lv3A17 PRO 23 HG2 0.10 0.04 0.09 -0.04 2.03 2.22 1lv3A17 PRO 23 HG3 0.05 0.07 0.08 -0.04 2.03 2.18 1lv3A17 PRO 23 HD2 0.06 0.10 0.18 -0.04 3.68 3.99 1lv3A17 PRO 23 HD3 0.02 0.21 0.21 -0.04 3.65 4.06 1lv3A17 PHE 24 H 0.18 0.13 -0.14 -0.55 8.34 7.95 1lv3A17 PHE 24 HA 0.06 0.18 0.74 -0.75 4.62 4.84 1lv3A17 PHE 24 HB2 0.04 -0.10 -0.01 -0.04 3.15 3.04 1lv3A17 PHE 24 HB3 0.06 0.10 0.08 -0.04 3.06 3.27 1lv3A17 PHE 24 HD2 0.09 0.09 -0.42 -0.04 7.28 6.99 1lv3A17 PHE 24 HE2 0.11 -0.04 -0.16 -0.04 7.38 7.25 1lv3A17 PHE 24 HZ 0.04 -0.07 -0.23 -0.04 7.32 7.02 1lv3A17 ARG 25 H -0.04 0.22 -0.41 -0.55 8.46 7.68 1lv3A17 ARG 25 HA 0.11 0.14 0.35 -0.75 4.34 4.19 1lv3A17 ARG 25 HB2 -0.18 0.03 0.10 -0.04 1.90 1.81 1lv3A17 ARG 25 HB3 0.05 -0.14 0.06 -0.04 1.80 1.73 1lv3A17 ARG 25 HG2 -0.12 0.09 -0.07 -0.04 1.67 1.53 1lv3A17 ARG 25 HG3 -0.10 0.11 -0.07 -0.04 1.67 1.56 1lv3A17 ARG 25 HD2 -0.84 -0.04 -0.11 -0.04 3.22 2.20 1lv3A17 ARG 25 HD3 -0.36 -0.29 -0.55 -0.04 3.22 1.97 1lv3A17 PRO 26 HA -0.19 0.01 0.47 -0.51 4.44 4.21 1lv3A17 PRO 26 HB2 -0.21 0.00 -0.02 -0.04 2.28 2.01 1lv3A17 PRO 26 HB3 -0.05 0.00 0.05 -0.04 2.02 1.98 1lv3A17 PRO 26 HG2 -0.19 0.01 0.03 -0.04 2.03 1.85 1lv3A17 PRO 26 HG3 0.17 0.03 0.05 -0.04 2.03 2.24 1lv3A17 PRO 26 HD2 -0.14 0.00 -0.08 -0.04 3.68 3.41 1lv3A17 PRO 26 HD3 0.16 0.07 0.11 -0.04 3.65 3.95 1lv3A17 PHE 27 H -0.34 0.11 0.12 -0.55 8.34 7.67 1lv3A17 PHE 27 HA 0.11 -0.05 0.29 -0.75 4.62 4.21 1lv3A17 PHE 27 HB2 0.38 0.30 0.06 -0.04 3.15 3.85 1lv3A17 PHE 27 HB3 0.16 -0.30 0.13 -0.04 3.06 3.01 1lv3A17 PHE 27 HD2 0.07 0.01 -0.11 -0.04 7.28 7.21 1lv3A17 PHE 27 HE2 0.01 0.04 -0.02 -0.04 7.38 7.37 1lv3A17 PHE 27 HZ -0.01 0.06 -0.03 -0.04 7.32 7.30 1lv3A17 CYS 28 H 0.29 -0.14 0.19 -0.55 8.50 8.29 1lv3A17 CYS 28 HA 0.18 0.38 0.89 -0.75 4.58 5.29 1lv3A17 CYS 28 HB2 0.02 0.03 0.02 -0.04 2.97 3.00 1lv3A17 CYS 28 HB3 0.09 0.06 -0.08 -0.04 2.97 3.01 1lv3A17 SER 29 H -0.02 -0.08 0.21 -0.55 8.46 8.02 1lv3A17 SER 29 HA -0.75 0.32 0.85 -0.75 4.49 4.15 1lv3A17 SER 29 HB2 -0.13 -0.00 -0.02 -0.04 3.95 3.76 1lv3A17 SER 29 HB3 -0.17 -0.22 0.04 -0.04 3.93 3.53 1lv3A17 LYS 30 H -0.36 0.24 0.16 -0.55 8.42 7.90 1lv3A17 LYS 30 HA 0.21 0.17 0.43 -0.75 4.32 4.37 1lv3A17 LYS 30 HB2 -0.10 0.01 0.18 -0.04 1.87 1.92 1lv3A17 LYS 30 HB3 -0.08 0.04 -0.03 -0.04 1.79 1.68 1lv3A17 LYS 30 HG2 0.29 0.04 0.03 -0.04 1.46 1.78 1lv3A17 LYS 30 HG3 0.06 0.05 0.03 -0.04 1.46 1.56 1lv3A17 LYS 30 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.65 1lv3A17 LYS 30 HD3 -0.07 -0.06 -0.02 -0.04 1.68 1.48 1lv3A17 LYS 30 HE2 0.16 0.02 -0.00 -0.04 2.99 3.13 1lv3A17 LYS 30 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 1lv3A17 ARG 31 H -0.13 0.11 -0.06 -0.55 8.46 7.83 1lv3A17 ARG 31 HA -0.16 0.11 0.41 -0.75 4.34 3.94 1lv3A17 ARG 31 HB2 -0.09 -0.01 0.11 -0.04 1.90 1.87 1lv3A17 ARG 31 HB3 -0.07 0.06 -0.08 -0.04 1.80 1.66 1lv3A17 ARG 31 HG2 -0.10 0.02 0.04 -0.04 1.67 1.59 1lv3A17 ARG 31 HG3 -0.06 0.07 0.02 -0.04 1.67 1.66 1lv3A17 ARG 31 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 1lv3A17 ARG 31 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.12 1lv3A17 CYS 32 H -0.09 0.02 -0.37 -0.55 8.50 7.51 1lv3A17 CYS 32 HA -0.08 0.10 0.36 -0.75 4.58 4.20 1lv3A17 CYS 32 HB2 -0.00 -0.01 0.20 -0.04 2.97 3.11 1lv3A17 CYS 32 HB3 -0.02 -0.02 0.05 -0.04 2.97 2.93 1lv3A17 GLN 33 H -0.05 0.43 -0.13 -0.55 8.47 8.18 1lv3A17 GLN 33 HA -1.03 0.03 0.37 -0.75 4.36 2.97 1lv3A17 GLN 33 HB2 0.34 0.05 0.06 -0.04 2.15 2.56 1lv3A17 GLN 33 HB3 0.10 0.06 0.10 -0.04 2.02 2.24 1lv3A17 GLN 33 HG2 0.00 0.00 -0.15 -0.04 2.40 2.21 1lv3A17 GLN 33 HG3 0.06 -0.03 0.01 -0.04 2.39 2.39 1lv3A17 GLN 33 HE21 0.06 -0.02 -0.06 -0.04 6.97 6.92 1lv3A17 GLN 33 HE22 0.02 0.01 -0.03 -0.04 7.69 7.64 1lv3A17 LEU 34 H -0.19 0.45 -0.30 -0.55 8.37 7.79 1lv3A17 LEU 34 HA -0.43 0.03 0.40 -0.75 4.35 3.60 1lv3A17 LEU 34 HB2 -0.42 0.14 0.15 -0.04 1.64 1.47 1lv3A17 LEU 34 HB3 -0.42 -0.04 0.19 -0.04 1.64 1.34 1lv3A17 LEU 34 HG -3.02 -0.04 -0.10 -0.04 1.64 -1.55 1lv3A17 LEU 34 HD13 -1.36 0.00 -0.00 -0.04 0.93 -0.47 1lv3A17 LEU 34 HD23 -0.58 -0.02 -0.03 -0.04 0.89 0.22 1lv3A17 ILE 35 H -0.12 0.58 0.05 -0.55 8.25 8.20 1lv3A17 ILE 35 HA 0.33 -0.04 0.34 -0.75 4.18 4.04 1lv3A17 ILE 35 HB -0.03 0.05 0.09 -0.04 1.89 1.97 1lv3A17 ILE 35 HG12 0.08 -0.02 0.06 -0.04 1.49 1.56 1lv3A17 ILE 35 HG13 -0.01 0.00 0.14 -0.04 1.21 1.31 1lv3A17 ILE 35 HG23 0.05 -0.00 -0.07 -0.04 0.93 0.86 1lv3A17 ILE 35 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 1lv3A17 ASP 36 H -0.13 0.31 -0.64 -0.55 8.40 7.39 1lv3A17 ASP 36 HA -0.05 -0.03 0.28 -0.75 4.63 4.08 1lv3A17 ASP 36 HB2 -0.49 0.12 0.19 -0.04 2.71 2.48 1lv3A17 ASP 36 HB3 -0.17 -0.01 -0.03 -0.04 2.70 2.45 1lv3A17 LEU 37 H 0.15 0.44 -0.15 -0.55 8.37 8.27 1lv3A17 LEU 37 HA 0.10 -0.00 0.41 -0.75 4.35 4.11 1lv3A17 LEU 37 HB2 0.67 0.18 0.24 -0.04 1.64 2.69 1lv3A17 LEU 37 HB3 0.22 -0.08 0.01 -0.04 1.64 1.75 1lv3A17 LEU 37 HG 0.16 0.01 0.06 -0.04 1.64 1.82 1lv3A17 LEU 37 HD13 0.36 -0.01 0.03 -0.04 0.93 1.27 1lv3A17 LEU 37 HD23 0.11 -0.01 0.00 -0.04 0.89 0.96 1lv3A17 GLY 38 H 0.24 0.05 0.00 -0.55 8.43 8.18 1lv3A17 GLY 38 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 1lv3A17 GLY 38 HA3 -0.04 0.24 0.89 -0.51 4.01 4.59 1lv3A17 GLU 39 H -0.75 0.04 0.06 -0.55 8.60 7.40 1lv3A17 GLU 39 HA -0.47 0.24 0.84 -0.75 4.29 4.14 1lv3A17 GLU 39 HB2 -1.54 -0.03 0.05 -0.04 2.09 0.52 1lv3A17 GLU 39 HB3 -0.97 0.00 0.18 -0.04 1.99 1.17 1lv3A17 GLU 39 HG2 -0.35 -0.01 -0.03 -0.04 2.34 1.91 1lv3A17 GLU 39 HG3 -0.33 0.16 -0.26 -0.04 2.34 1.87 1lv3A17 TRP 40 H -0.25 0.19 -0.17 -0.55 7.97 7.19 1lv3A17 TRP 40 HA -0.01 0.17 0.74 -0.75 4.62 4.77 1lv3A17 TRP 40 HB2 -0.02 -0.07 -0.05 -0.04 3.23 3.06 1lv3A17 TRP 40 HB3 -0.01 0.03 0.01 -0.04 3.23 3.23 1lv3A17 TRP 40 HD1 -0.03 0.04 -0.30 -0.04 7.22 6.89 1lv3A17 TRP 40 HE1 -0.02 0.16 0.10 -0.04 10.20 10.39 1lv3A17 TRP 40 HE3 -0.00 0.00 -0.01 -0.04 7.59 7.55 1lv3A17 TRP 40 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.42 1lv3A17 TRP 40 HZ3 0.00 0.00 -0.00 -0.04 7.13 7.09 1lv3A17 TRP 40 HH2 0.01 0.01 -0.01 -0.04 7.19 7.15 1lv3A17 ALA 41 H 0.13 0.23 -0.00 -0.55 8.40 8.21 1lv3A17 ALA 41 HA 0.08 0.33 0.96 -0.75 4.34 4.95 1lv3A17 ALA 41 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1lv3A17 ALA 42 H 0.08 0.04 -0.03 -0.55 8.40 7.95 1lv3A17 ALA 42 HA 0.04 0.27 0.91 -0.75 4.34 4.81 1lv3A17 ALA 42 HB3 0.04 -0.03 0.04 -0.04 1.41 1.42 1lv3A17 GLU 43 H 0.03 -0.03 0.16 -0.55 8.60 8.21 1lv3A17 GLU 43 HA 0.01 0.24 0.78 -0.75 4.29 4.58 1lv3A17 GLU 43 HB2 0.00 0.05 0.02 -0.04 2.09 2.13 1lv3A17 GLU 43 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1lv3A17 GLU 43 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.30 1lv3A17 GLU 43 HG3 0.01 -0.13 0.12 -0.04 2.34 2.31 1lv3A17 GLU 44 H 0.03 -0.12 0.10 -0.55 8.60 8.07 1lv3A17 GLU 44 HA 0.02 0.24 0.84 -0.75 4.29 4.63 1lv3A17 GLU 44 HB2 0.02 -0.11 -0.01 -0.04 2.09 1.95 1lv3A17 GLU 44 HB3 0.03 0.04 -0.10 -0.04 1.99 1.92 1lv3A17 GLU 44 HG2 0.02 -0.00 0.05 -0.04 2.34 2.37 1lv3A17 GLU 44 HG3 0.01 0.03 -0.00 -0.04 2.34 2.33 1lv3A17 LYS 45 H 0.02 0.20 0.06 -0.55 8.42 8.14 1lv3A17 LYS 45 HA 0.02 0.08 0.81 -0.75 4.32 4.47 1lv3A17 LYS 45 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1lv3A17 LYS 45 HB3 0.01 0.10 -0.06 -0.04 1.79 1.80 1lv3A17 LYS 45 HG2 0.02 0.01 -0.09 -0.04 1.46 1.35 1lv3A17 LYS 45 HG3 0.01 -0.01 -0.15 -0.04 1.46 1.28 1lv3A17 LYS 45 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 1lv3A17 LYS 45 HD3 0.00 0.15 -0.09 -0.04 1.68 1.70 1lv3A17 LYS 45 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 1lv3A17 LYS 45 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.88 1lv3A17 ARG 46 H 0.02 0.10 0.09 -0.55 8.46 8.11 1lv3A17 ARG 46 HA 0.01 0.18 0.76 -0.75 4.34 4.54 1lv3A17 ARG 46 HB2 0.03 0.00 0.04 -0.04 1.90 1.93 1lv3A17 ARG 46 HB3 -0.02 0.04 -0.00 -0.04 1.80 1.78 1lv3A17 ARG 46 HG2 0.02 0.02 0.03 -0.04 1.67 1.69 1lv3A17 ARG 46 HG3 0.00 0.01 0.05 -0.04 1.67 1.68 1lv3A17 ARG 46 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 1lv3A17 ARG 46 HD3 0.04 -0.12 -0.16 -0.04 3.22 2.94 1lv3A17 ILE 47 H -0.02 -0.04 0.04 -0.55 8.25 7.68 1lv3A17 ILE 47 HA -0.03 0.12 0.47 -0.75 4.18 3.98 1lv3A17 ILE 47 HB -0.03 0.05 -0.03 -0.04 1.89 1.84 1lv3A17 ILE 47 HG12 -0.02 -0.08 -0.01 -0.04 1.49 1.34 1lv3A17 ILE 47 HG13 -0.01 -0.05 -0.11 -0.04 1.21 1.00 1lv3A17 ILE 47 HG23 -0.07 -0.00 0.02 -0.04 0.93 0.83 1lv3A17 ILE 47 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.71 1lv3A17 PRO 48 HA -0.01 0.13 0.42 -0.51 4.44 4.48 1lv3A17 PRO 48 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 1lv3A17 PRO 48 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1lv3A17 PRO 48 HG2 -0.02 -0.03 0.13 -0.04 2.03 2.07 1lv3A17 PRO 48 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 1lv3A17 PRO 48 HD2 -0.03 0.08 0.23 -0.04 3.68 3.92 1lv3A17 PRO 48 HD3 -0.02 0.26 0.26 -0.04 3.65 4.11 1lv3A17 SER 49 H -0.02 0.16 0.00 -0.55 8.46 8.06 1lv3A17 SER 49 HA -0.01 0.05 0.73 -0.75 4.49 4.51 1lv3A17 SER 49 HB2 -0.01 -0.03 -0.03 -0.04 3.95 3.84 1lv3A17 SER 49 HB3 -0.02 0.02 0.03 -0.04 3.93 3.92 1lv3A17 SER 50 H -0.01 0.05 0.12 -0.55 8.46 8.08 1lv3A17 SER 50 HA -0.01 0.23 0.74 -0.75 4.49 4.70 1lv3A17 SER 50 HB2 0.00 0.06 -0.05 -0.04 3.95 3.92 1lv3A17 SER 50 HB3 0.01 -0.08 -0.14 -0.04 3.93 3.68 1lv3A17 GLY 51 H -0.00 -0.06 0.09 -0.55 8.43 7.90 1lv3A17 GLY 51 HA2 0.00 -0.11 0.33 -0.51 4.01 3.73 1lv3A17 GLY 51 HA3 0.00 0.29 0.67 -0.51 4.01 4.46 1lv3A17 ASP 52 H 0.01 -0.01 0.17 -0.55 8.40 8.02 1lv3A17 ASP 52 HA 0.04 0.33 0.83 -0.75 4.63 5.08 1lv3A17 ASP 52 HB2 0.02 -0.04 0.08 -0.04 2.71 2.72 1lv3A17 ASP 52 HB3 0.03 0.02 -0.00 -0.04 2.70 2.71 1lv3A17 LEU 53 H 0.01 0.05 0.15 -0.55 8.37 8.02 1lv3A17 LEU 53 HA 0.08 0.12 0.89 -0.75 4.35 4.67 1lv3A17 LEU 53 HB2 -0.06 -0.02 0.05 -0.04 1.64 1.57 1lv3A17 LEU 53 HB3 -0.06 0.10 0.16 -0.04 1.64 1.79 1lv3A17 LEU 53 HG 0.18 -0.06 0.17 -0.04 1.64 1.89 1lv3A17 LEU 53 HD13 -0.27 0.01 -0.03 -0.04 0.93 0.61 1lv3A17 LEU 53 HD23 -0.15 0.02 0.06 -0.04 0.89 0.79 1lv3A17 SER 54 H 0.01 -0.02 -0.13 -0.55 8.46 7.78 1lv3A17 SER 54 HA -0.00 0.17 0.56 -0.75 4.49 4.46 1lv3A17 SER 54 HB2 -0.00 -0.16 0.10 -0.04 3.95 3.85 1lv3A17 SER 54 HB3 0.00 0.10 -0.01 -0.04 3.93 3.98 1lv3A17 GLU 55 H 0.02 0.04 -0.24 -0.55 8.60 7.87 1lv3A17 GLU 55 HA 0.02 0.24 0.75 -0.75 4.29 4.54 1lv3A17 GLU 55 HB2 0.01 -0.03 -0.00 -0.04 2.09 2.03 1lv3A17 GLU 55 HB3 0.01 0.07 0.14 -0.04 1.99 2.17 1lv3A17 GLU 55 HG2 0.01 0.02 -0.03 -0.04 2.34 2.29 1lv3A17 GLU 55 HG3 0.01 0.17 -0.23 -0.04 2.34 2.25 1lv3A17 SER 56 H 0.05 0.08 -0.47 -0.55 8.46 7.57 1lv3A17 SER 56 HA 0.09 0.03 0.28 -0.75 4.49 4.13 1lv3A17 SER 56 HB2 0.04 -0.06 -0.49 -0.04 3.95 3.40 1lv3A17 SER 56 HB3 0.03 0.05 0.13 -0.04 3.93 4.10 1lv3A17 ASP 57 H 0.08 -0.03 0.11 -0.55 8.40 8.02 1lv3A17 ASP 57 HA 0.03 0.22 0.82 -0.75 4.63 4.95 1lv3A17 ASP 57 HB2 0.05 -0.07 0.12 -0.04 2.71 2.77 1lv3A17 ASP 57 HB3 0.03 0.05 0.08 -0.04 2.70 2.82 1lv3A17 ASP 58 H 0.11 0.15 0.39 -0.55 8.40 8.50 1lv3A17 ASP 58 HA 0.06 0.34 1.02 -0.75 4.63 5.29 1lv3A17 ASP 58 HB2 0.13 -0.07 0.18 -0.04 2.71 2.91 1lv3A17 ASP 58 HB3 0.17 -0.04 0.00 -0.04 2.70 2.79 1lv3A17 TRP 59 H 0.29 0.04 0.24 -0.55 7.97 7.99 1lv3A17 TRP 59 HA 0.00 0.09 0.58 -0.75 4.62 4.53 1lv3A17 TRP 59 HB2 -0.00 -0.04 0.15 -0.04 3.23 3.30 1lv3A17 TRP 59 HB3 -0.00 0.01 0.09 -0.04 3.23 3.29 1lv3A17 TRP 59 HD1 -0.00 0.02 -0.08 -0.04 7.22 7.12 1lv3A17 TRP 59 HE1 -0.00 0.02 -0.00 -0.04 10.20 10.17 1lv3A17 TRP 59 HE3 0.00 -0.03 -0.06 -0.04 7.59 7.47 1lv3A17 TRP 59 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.41 1lv3A17 TRP 59 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.09 1lv3A17 TRP 59 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 1lv3A17 SER 60 H -0.50 0.16 0.14 -0.55 8.46 7.71 1lv3A17 SER 60 HA -0.16 0.01 0.28 -0.75 4.49 3.87 1lv3A17 SER 60 HB2 0.10 -0.08 -0.41 -0.04 3.95 3.53 1lv3A17 SER 60 HB3 0.03 0.06 0.14 -0.04 3.93 4.13 1lv3A17 GLU 61 H -0.05 0.18 -1.00 -0.55 8.60 7.18 1lv3A17 GLU 61 HA -0.01 0.02 0.38 -0.75 4.29 3.92 1lv3A17 GLU 61 HB2 0.03 0.05 -0.56 -0.04 2.09 1.58 1lv3A17 GLU 61 HB3 0.04 -0.13 -0.62 -0.04 1.99 1.23 1lv3A17 GLU 61 HG2 0.01 -0.06 -0.09 -0.04 2.34 2.16 1lv3A17 GLU 61 HG3 0.02 0.07 -0.13 -0.04 2.34 2.25 1lv3A17 GLU 62 H -0.02 0.10 -0.05 -0.55 8.60 8.08 1lv3A17 GLU 62 HA -0.01 0.27 0.86 -0.75 4.29 4.66 1lv3A17 GLU 62 HB2 -0.04 -0.09 0.08 -0.04 2.09 2.01 1lv3A17 GLU 62 HB3 -0.02 0.00 -0.02 -0.04 1.99 1.91 1lv3A17 GLU 62 HG2 -0.04 -0.05 -0.01 -0.04 2.34 2.21 1lv3A17 GLU 62 HG3 -0.03 0.11 0.06 -0.04 2.34 2.44 1lv3A17 PRO 63 HA 0.00 0.02 0.47 -0.51 4.44 4.42 1lv3A17 PRO 63 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 1lv3A17 PRO 63 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1lv3A17 PRO 63 HG2 0.02 -0.07 0.14 -0.04 2.03 2.07 1lv3A17 PRO 63 HG3 0.02 0.14 0.15 -0.04 2.03 2.30 1lv3A17 PRO 63 HD2 0.01 -0.04 0.33 -0.04 3.68 3.94 1lv3A17 PRO 63 HD3 0.02 0.70 0.32 -0.04 3.65 4.65 1lv3A17 LYS 64 H 0.00 0.13 0.21 -0.55 8.42 8.20 1lv3A17 LYS 64 HA 0.00 0.16 0.86 -0.75 4.32 4.59 1lv3A17 LYS 64 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.95 1lv3A17 LYS 64 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.70 1lv3A17 LYS 64 HG2 -0.01 0.03 -0.04 -0.04 1.46 1.41 1lv3A17 LYS 64 HG3 -0.01 0.10 -0.12 -0.04 1.46 1.40 1lv3A17 LYS 64 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1lv3A17 LYS 64 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1lv3A17 LYS 64 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1lv3A17 LYS 64 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1lv3A17 GLN 65 H 0.00 0.21 0.06 -0.55 8.47 8.20 1lv3A17 GLN 65 HA 0.01 0.25 0.70 -0.75 4.36 4.55 1lv3A17 GLN 65 HB2 0.01 0.02 0.04 -0.04 2.15 2.17 1lv3A17 GLN 65 HB3 0.01 -0.00 0.06 -0.04 2.02 2.04 1lv3A17 GLN 65 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 1lv3A17 GLN 65 HG3 0.01 0.06 -0.04 -0.04 2.39 2.37 1lv3A17 GLN 65 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 1lv3A17 GLN 65 HE22 0.01 0.06 -0.10 -0.04 7.69 7.63